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 2e9x_1_H DATA FIRST_RESID 21 DATA SEQUENCE LTPAELIERL EQAWMNEKFA PELLESKPEI VECVMEQLEH MEENXXXXXX DATA SEQUENCE EDLKVSIHQM EMERIRYVLS SYLRCRLMKI EKFFPHVLEK EKTRPEGEPS DATA SEQUENCE SLSPEELAFA REFMANTESY LKNVALKHMP PNLQKVDLFR AVPKPDLDSY DATA SEQUENCE VFLRVRERQE NILVEPDTDE QRDYVIDLEK GSQHLIRYKT IAPLVASGAV DATA SEQUENCE QLI 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 21 L HA 0.000 nan 4.340 nan 0.000 0.249 21 L C 0.000 176.875 176.870 0.009 0.000 1.165 21 L CA 0.000 54.845 54.840 0.009 0.000 0.813 21 L CB 0.000 42.065 42.059 0.010 0.000 0.961 22 T N -1.713 112.846 114.554 0.009 0.000 2.849 22 T HA 0.398 4.750 4.350 0.004 0.000 0.284 22 T C -2.053 172.654 174.700 0.011 0.000 1.004 22 T CA -1.589 60.516 62.100 0.009 0.000 1.021 22 T CB 1.540 70.413 68.868 0.008 0.000 1.013 22 T HN 0.326 nan 8.240 nan 0.000 0.527 23 P HA -0.024 nan 4.420 nan 0.000 0.216 23 P C 1.555 178.864 177.300 0.014 0.000 1.150 23 P CA 1.447 64.556 63.100 0.016 0.000 0.837 23 P CB -0.247 31.464 31.700 0.019 0.000 0.786 24 A N -0.124 122.704 122.820 0.014 0.000 1.897 24 A HA -0.189 4.133 4.320 0.004 0.000 0.215 24 A C 2.082 179.673 177.584 0.011 0.000 1.181 24 A CA 1.413 53.458 52.037 0.013 0.000 0.620 24 A CB -1.042 17.966 19.000 0.013 0.000 0.821 24 A HN 0.174 nan 8.150 nan 0.000 0.443 25 E N -0.627 119.579 120.200 0.010 0.000 2.150 25 E HA -0.146 4.206 4.350 0.004 0.000 0.193 25 E C 1.863 178.467 176.600 0.006 0.000 0.985 25 E CA 0.949 57.354 56.400 0.010 0.000 0.814 25 E CB -0.212 29.494 29.700 0.010 0.000 0.752 25 E HN 0.505 nan 8.360 nan 0.000 0.466 26 L N 1.163 122.389 121.223 0.005 0.000 2.017 26 L HA -0.177 4.166 4.340 0.004 0.000 0.208 26 L C 1.989 178.853 176.870 -0.010 0.000 1.073 26 L CA 1.479 56.319 54.840 -0.000 0.000 0.745 26 L CB -0.220 41.842 42.059 0.005 0.000 0.894 26 L HN 0.077 nan 8.230 nan 0.000 0.432 27 I N -0.267 120.299 120.570 -0.008 0.000 2.226 27 I HA -0.218 3.955 4.170 0.004 0.000 0.245 27 I C 2.542 178.653 176.117 -0.011 0.000 1.100 27 I CA 1.241 62.530 61.300 -0.017 0.000 1.374 27 I CB -1.435 36.559 38.000 -0.010 0.000 1.057 27 I HN 0.377 nan 8.210 nan 0.000 0.413 28 E N 1.508 121.711 120.200 0.005 0.000 2.085 28 E HA -0.205 4.147 4.350 0.004 0.000 0.194 28 E C 2.355 178.964 176.600 0.015 0.000 0.994 28 E CA 1.506 57.917 56.400 0.019 0.000 0.801 28 E CB -0.121 29.591 29.700 0.021 0.000 0.743 28 E HN 0.322 nan 8.360 nan 0.000 0.453 29 R N -0.480 120.020 120.500 -0.001 0.000 2.148 29 R HA -0.069 4.273 4.340 0.004 0.000 0.227 29 R C 2.366 178.635 176.300 -0.051 0.000 1.103 29 R CA 0.983 57.075 56.100 -0.013 0.000 0.983 29 R CB -0.368 29.926 30.300 -0.011 0.000 0.874 29 R HN 0.229 nan 8.270 nan 0.000 0.451 30 L N 1.630 122.810 121.223 -0.071 0.000 2.005 30 L HA -0.139 4.203 4.340 0.004 0.000 0.207 30 L C 1.712 178.515 176.870 -0.111 0.000 1.072 30 L CA 1.856 56.604 54.840 -0.153 0.000 0.744 30 L CB -0.294 41.685 42.059 -0.133 0.000 0.895 30 L HN 0.072 nan 8.230 nan 0.000 0.433 31 E N -0.823 119.380 120.200 0.004 0.000 2.204 31 E HA -0.295 4.057 4.350 0.004 0.000 0.195 31 E C 2.053 178.793 176.600 0.233 0.000 0.990 31 E CA 1.211 57.728 56.400 0.195 0.000 0.821 31 E CB -0.174 29.639 29.700 0.189 0.000 0.750 31 E HN 0.690 nan 8.360 nan 0.000 0.477 32 Q N 0.695 120.553 119.800 0.097 0.000 2.079 32 Q HA -0.133 4.209 4.340 0.004 0.000 0.200 32 Q C 2.155 178.187 176.000 0.053 0.000 0.974 32 Q CA 1.306 57.155 55.803 0.077 0.000 0.840 32 Q CB -0.070 28.694 28.738 0.044 0.000 0.898 32 Q HN 0.237 nan 8.270 nan 0.000 0.430 33 A N 0.151 122.948 122.820 -0.039 0.000 1.898 33 A HA -0.182 4.140 4.320 0.004 0.000 0.216 33 A C 1.690 179.244 177.584 -0.050 0.000 1.181 33 A CA 1.167 53.135 52.037 -0.116 0.000 0.620 33 A CB -1.216 17.541 19.000 -0.404 0.000 0.819 33 A HN 0.764 nan 8.150 nan 0.000 0.442 34 W N 0.573 121.689 121.300 -0.308 0.000 2.333 34 W HA -0.236 4.426 4.660 0.004 0.000 0.316 34 W C 2.035 178.578 176.519 0.040 0.000 1.215 34 W CA 2.352 59.648 57.345 -0.082 0.000 1.278 34 W CB -0.415 28.988 29.460 -0.094 0.000 1.154 34 W HN 0.225 nan 8.180 nan 0.000 0.486 35 M N 0.842 120.420 119.600 -0.036 0.000 2.117 35 M HA -0.217 4.266 4.480 0.004 0.000 0.262 35 M C 1.761 178.095 176.300 0.056 0.000 1.065 35 M CA 1.626 56.839 55.300 -0.145 0.000 1.114 35 M CB -1.892 30.718 32.600 0.016 0.000 1.361 35 M HN 0.108 nan 8.290 nan 0.000 0.408 36 N N 0.457 119.223 118.700 0.111 0.000 2.120 36 N HA -0.150 4.593 4.740 0.004 0.000 0.188 36 N C 1.604 177.192 175.510 0.131 0.000 1.024 36 N CA 1.126 54.271 53.050 0.159 0.000 0.852 36 N CB -0.209 38.364 38.487 0.143 0.000 1.003 36 N HN 0.415 nan 8.380 nan 0.000 0.424 37 E N 1.070 121.340 120.200 0.116 0.000 2.150 37 E HA -0.080 4.272 4.350 0.004 0.000 0.193 37 E C 1.768 178.335 176.600 -0.054 0.000 0.985 37 E CA 0.569 57.022 56.400 0.089 0.000 0.814 37 E CB -0.025 29.802 29.700 0.212 0.000 0.752 37 E HN 0.399 nan 8.360 nan 0.000 0.466 38 K N -0.168 120.104 120.400 -0.212 0.000 2.063 38 K HA -0.131 4.191 4.320 0.004 0.000 0.208 38 K C 1.836 178.089 176.600 -0.578 0.000 1.048 38 K CA 1.431 57.403 56.287 -0.524 0.000 0.928 38 K CB -0.122 31.785 32.500 -0.988 0.000 0.713 38 K HN 0.104 nan 8.250 nan 0.000 0.442 39 F N 0.165 120.089 119.950 -0.043 0.000 2.678 39 F HA 0.236 4.766 4.527 0.004 0.000 0.291 39 F C 0.938 176.694 175.800 -0.073 0.000 1.123 39 F CA -0.625 57.361 58.000 -0.023 0.000 1.395 39 F CB 0.146 39.159 39.000 0.022 0.000 1.121 39 F HN -0.160 nan 8.300 nan 0.000 0.592 40 A N 2.643 125.483 122.820 0.033 0.000 2.477 40 A HA 0.175 4.497 4.320 0.004 0.000 0.246 40 A C -1.393 176.009 177.584 -0.303 0.000 1.078 40 A CA -0.955 50.934 52.037 -0.246 0.000 0.770 40 A CB -0.302 18.622 19.000 -0.127 0.000 1.011 40 A HN 0.059 nan 8.150 nan 0.000 0.494 41 P HA -0.003 nan 4.420 nan 0.000 0.245 41 P C -0.022 177.146 177.300 -0.221 0.000 1.212 41 P CA 0.749 63.687 63.100 -0.270 0.000 0.774 41 P CB 0.070 31.604 31.700 -0.277 0.000 0.999 42 E N -0.829 119.197 120.200 -0.290 0.000 2.410 42 E HA 0.444 4.797 4.350 0.004 0.000 0.269 42 E C -1.012 175.536 176.600 -0.087 0.000 0.937 42 E CA -1.487 54.769 56.400 -0.240 0.000 0.793 42 E CB 0.891 30.457 29.700 -0.224 0.000 1.314 42 E HN -0.234 nan 8.360 nan 0.000 0.447 43 L N 1.991 123.191 121.223 -0.039 0.000 2.410 43 L HA 0.239 4.581 4.340 0.004 0.000 0.273 43 L C -0.885 176.003 176.870 0.031 0.000 1.144 43 L CA 0.209 55.067 54.840 0.029 0.000 0.863 43 L CB 0.076 42.171 42.059 0.060 0.000 1.140 43 L HN 0.560 nan 8.230 nan 0.000 0.463 44 L N 3.683 124.941 121.223 0.059 0.000 2.469 44 L HA 0.354 4.696 4.340 0.004 0.000 0.253 44 L C 0.653 177.573 176.870 0.084 0.000 1.143 44 L CA -0.893 53.999 54.840 0.088 0.000 0.804 44 L CB 0.351 42.486 42.059 0.127 0.000 1.214 44 L HN 0.587 nan 8.230 nan 0.000 0.476 45 E N 0.259 120.511 120.200 0.087 0.000 2.437 45 E HA 0.005 4.357 4.350 0.004 0.000 0.263 45 E C -0.348 176.311 176.600 0.097 0.000 1.030 45 E CA -0.126 56.320 56.400 0.077 0.000 0.934 45 E CB 0.652 30.392 29.700 0.067 0.000 0.943 45 E HN 0.422 nan 8.360 nan 0.000 0.444 46 S N 1.587 117.333 115.700 0.078 0.000 2.576 46 S HA 0.041 4.513 4.470 0.004 0.000 0.276 46 S C -0.166 174.495 174.600 0.102 0.000 1.339 46 S CA -0.420 57.831 58.200 0.084 0.000 1.039 46 S CB 0.340 63.572 63.200 0.054 0.000 0.902 46 S HN 0.287 nan 8.310 nan 0.000 0.516 47 K N 5.031 125.513 120.400 0.138 0.000 2.800 47 K HA 0.257 4.580 4.320 0.004 0.000 0.185 47 K C -2.267 174.391 176.600 0.097 0.000 1.082 47 K CA -1.831 54.525 56.287 0.116 0.000 0.978 47 K CB 0.844 33.425 32.500 0.134 0.000 1.364 47 K HN 0.389 nan 8.250 nan 0.000 0.592 48 P HA -0.183 nan 4.420 nan 0.000 0.215 48 P C 0.990 178.316 177.300 0.044 0.000 1.157 48 P CA 1.371 64.502 63.100 0.051 0.000 0.874 48 P CB 0.440 32.164 31.700 0.040 0.000 0.790 49 E N -0.750 119.474 120.200 0.040 0.000 2.077 49 E HA -0.148 4.204 4.350 0.004 0.000 0.193 49 E C 2.076 178.695 176.600 0.031 0.000 0.989 49 E CA 0.985 57.404 56.400 0.032 0.000 0.800 49 E CB -0.547 29.169 29.700 0.027 0.000 0.746 49 E HN 0.280 nan 8.360 nan 0.000 0.452 50 I N 0.818 121.409 120.570 0.035 0.000 2.113 50 I HA -0.256 3.916 4.170 0.004 0.000 0.238 50 I C 2.483 178.619 176.117 0.031 0.000 1.070 50 I CA 0.857 62.171 61.300 0.023 0.000 1.332 50 I CB -0.457 37.548 38.000 0.007 0.000 1.044 50 I HN -0.025 nan 8.210 nan 0.000 0.402 51 V N 0.983 120.934 119.914 0.062 0.000 2.252 51 V HA -0.315 3.807 4.120 0.004 0.000 0.249 51 V C 2.422 178.533 176.094 0.029 0.000 1.056 51 V CA 2.113 64.450 62.300 0.063 0.000 1.022 51 V CB -0.820 31.052 31.823 0.081 0.000 0.641 51 V HN 0.444 nan 8.190 nan 0.000 0.445 52 E N -0.834 119.381 120.200 0.026 0.000 2.058 52 E HA -0.248 4.105 4.350 0.004 0.000 0.194 52 E C 2.278 178.885 176.600 0.011 0.000 0.997 52 E CA 1.834 58.242 56.400 0.014 0.000 0.801 52 E CB -0.342 29.369 29.700 0.017 0.000 0.746 52 E HN 0.618 nan 8.360 nan 0.000 0.450 53 C N 0.362 119.673 119.300 0.019 0.000 2.429 53 C HA -0.085 4.378 4.460 0.004 0.000 0.277 53 C C 2.775 177.777 174.990 0.020 0.000 1.262 53 C CA 0.297 59.330 59.018 0.025 0.000 1.733 53 C CB -0.642 27.113 27.740 0.026 0.000 2.010 53 C HN 0.259 nan 8.230 nan 0.000 0.483 54 V N 0.718 120.637 119.914 0.009 0.000 2.343 54 V HA -0.266 3.857 4.120 0.004 0.000 0.247 54 V C 2.528 178.616 176.094 -0.010 0.000 1.051 54 V CA 1.726 64.025 62.300 -0.001 0.000 1.036 54 V CB -0.574 31.241 31.823 -0.012 0.000 0.654 54 V HN 0.491 nan 8.190 nan 0.000 0.451 55 M N -0.546 119.044 119.600 -0.017 0.000 2.117 55 M HA -0.190 4.292 4.480 0.004 0.000 0.262 55 M C 2.182 178.440 176.300 -0.069 0.000 1.065 55 M CA 1.735 57.012 55.300 -0.038 0.000 1.114 55 M CB -1.014 31.565 32.600 -0.034 0.000 1.361 55 M HN 0.459 nan 8.290 nan 0.000 0.408 56 E N -0.340 119.822 120.200 -0.063 0.000 2.051 56 E HA -0.206 4.147 4.350 0.004 0.000 0.192 56 E C 2.166 178.710 176.600 -0.093 0.000 0.991 56 E CA 0.917 57.235 56.400 -0.137 0.000 0.799 56 E CB -0.008 29.686 29.700 -0.010 0.000 0.748 56 E HN 0.453 nan 8.360 nan 0.000 0.449 57 Q N 0.352 120.180 119.800 0.046 0.000 2.096 57 Q HA -0.176 4.167 4.340 0.004 0.000 0.204 57 Q C 2.407 178.430 176.000 0.039 0.000 0.982 57 Q CA 1.155 57.013 55.803 0.092 0.000 0.850 57 Q CB -0.271 28.502 28.738 0.057 0.000 0.901 57 Q HN 0.379 nan 8.270 nan 0.000 0.422 58 L N 0.361 121.579 121.223 -0.009 0.000 2.093 58 L HA -0.178 4.164 4.340 0.004 0.000 0.208 58 L C 2.274 179.118 176.870 -0.043 0.000 1.085 58 L CA 1.087 55.916 54.840 -0.019 0.000 0.755 58 L CB -0.340 41.703 42.059 -0.027 0.000 0.904 58 L HN 0.245 nan 8.230 nan 0.000 0.435 59 E N -0.903 119.234 120.200 -0.105 0.000 2.072 59 E HA -0.196 4.157 4.350 0.004 0.000 0.191 59 E C 2.104 178.627 176.600 -0.129 0.000 0.985 59 E CA 0.847 57.157 56.400 -0.150 0.000 0.801 59 E CB -0.064 29.490 29.700 -0.243 0.000 0.750 59 E HN 0.523 nan 8.360 nan 0.000 0.452 60 H N -0.532 118.524 119.070 -0.022 0.000 2.491 60 H HA -0.048 4.511 4.556 0.004 0.000 0.290 60 H C 1.848 177.149 175.328 -0.046 0.000 1.050 60 H CA 1.053 57.083 56.048 -0.030 0.000 1.309 60 H CB 0.105 29.851 29.762 -0.027 0.000 1.392 60 H HN 0.154 nan 8.280 nan 0.000 0.554 61 M N 0.429 120.063 119.600 0.056 0.000 2.447 61 M HA 0.029 4.511 4.480 0.004 0.000 0.266 61 M C 1.768 178.054 176.300 -0.023 0.000 1.120 61 M CA 1.096 56.389 55.300 -0.013 0.000 1.166 61 M CB 0.288 32.877 32.600 -0.019 0.000 1.349 61 M HN -0.017 nan 8.290 nan 0.000 0.463 62 E N -0.004 120.189 120.200 -0.012 0.000 2.331 62 E HA -0.201 4.151 4.350 0.004 0.000 0.199 62 E C 1.531 178.123 176.600 -0.012 0.000 1.008 62 E CA 1.137 57.529 56.400 -0.013 0.000 0.843 62 E CB -0.028 29.662 29.700 -0.017 0.000 0.761 62 E HN 0.657 nan 8.360 nan 0.000 0.507 63 E N 0.387 120.582 120.200 -0.009 0.000 2.075 63 E HA -0.012 4.340 4.350 0.004 0.000 0.190 63 E C 0.761 177.354 176.600 -0.011 0.000 0.969 63 E CA -0.024 56.373 56.400 -0.004 0.000 0.815 63 E CB 0.140 29.846 29.700 0.010 0.000 0.776 63 E HN 0.177 nan 8.360 nan 0.000 0.457 72 D N 0.879 121.291 120.400 0.020 0.000 2.355 72 D HA -0.001 4.641 4.640 0.004 0.000 0.218 72 D C 1.570 177.882 176.300 0.020 0.000 1.004 72 D CA 0.145 54.158 54.000 0.021 0.000 0.880 72 D CB 0.505 41.314 40.800 0.015 0.000 0.911 72 D HN 0.030 nan 8.370 nan 0.000 0.528 73 L N 1.121 122.354 121.223 0.015 0.000 2.068 73 L HA -0.058 4.285 4.340 0.004 0.000 0.204 73 L C 1.877 178.750 176.870 0.005 0.000 1.076 73 L CA 1.475 56.318 54.840 0.006 0.000 0.753 73 L CB -0.261 41.797 42.059 -0.000 0.000 0.910 73 L HN -0.128 nan 8.230 nan 0.000 0.439 74 K N -0.480 119.933 120.400 0.022 0.000 2.097 74 K HA -0.138 4.185 4.320 0.004 0.000 0.206 74 K C 1.938 178.606 176.600 0.113 0.000 1.049 74 K CA 1.652 57.961 56.287 0.036 0.000 0.933 74 K CB -0.179 32.372 32.500 0.085 0.000 0.717 74 K HN 0.441 nan 8.250 nan 0.000 0.442 75 V N -1.741 118.241 119.914 0.114 0.000 2.453 75 V HA -0.155 3.968 4.120 0.004 0.000 0.247 75 V C 1.930 178.080 176.094 0.093 0.000 1.048 75 V CA 1.754 64.131 62.300 0.129 0.000 1.049 75 V CB -0.322 31.543 31.823 0.070 0.000 0.672 75 V HN 0.064 nan 8.190 nan 0.000 0.457 76 S N 0.820 116.547 115.700 0.047 0.000 2.383 76 S HA 0.073 4.545 4.470 0.004 0.000 0.227 76 S C 1.853 176.459 174.600 0.011 0.000 1.026 76 S CA 1.928 60.142 58.200 0.025 0.000 0.981 76 S CB -0.434 62.772 63.200 0.009 0.000 0.818 76 S HN 0.646 nan 8.310 nan 0.000 0.472 77 I N 0.693 121.251 120.570 -0.020 0.000 2.353 77 I HA -0.155 4.018 4.170 0.004 0.000 0.248 77 I C 2.407 178.477 176.117 -0.078 0.000 1.119 77 I CA 1.069 62.324 61.300 -0.075 0.000 1.417 77 I CB -0.434 37.480 38.000 -0.143 0.000 1.078 77 I HN 0.326 nan 8.210 nan 0.000 0.421 78 H N 0.794 119.864 119.070 0.000 0.000 2.353 78 H HA -0.146 4.413 4.556 0.004 0.000 0.300 78 H C 2.223 177.551 175.328 0.000 0.000 1.090 78 H CA 1.424 57.473 56.048 0.001 0.000 1.327 78 H CB -0.125 29.639 29.762 0.004 0.000 1.383 78 H HN 0.441 nan 8.280 nan 0.000 0.508 79 Q N -0.158 119.717 119.800 0.125 0.000 2.124 79 Q HA -0.124 4.218 4.340 0.004 0.000 0.202 79 Q C 2.445 178.468 176.000 0.039 0.000 0.977 79 Q CA 1.114 56.957 55.803 0.066 0.000 0.850 79 Q CB 0.046 28.812 28.738 0.046 0.000 0.901 79 Q HN 0.415 nan 8.270 nan 0.000 0.429 80 M N -0.083 119.531 119.600 0.024 0.000 2.117 80 M HA -0.210 4.272 4.480 0.004 0.000 0.262 80 M C 2.142 178.446 176.300 0.006 0.000 1.065 80 M CA 1.427 56.730 55.300 0.005 0.000 1.114 80 M CB -0.246 32.348 32.600 -0.010 0.000 1.361 80 M HN 0.230 nan 8.290 nan 0.000 0.408 81 E N 0.400 120.608 120.200 0.014 0.000 2.077 81 E HA -0.210 4.143 4.350 0.004 0.000 0.193 81 E C 2.003 178.618 176.600 0.024 0.000 0.989 81 E CA 1.171 57.581 56.400 0.016 0.000 0.800 81 E CB 0.161 29.878 29.700 0.028 0.000 0.746 81 E HN 0.319 nan 8.360 nan 0.000 0.452 82 M N 0.887 120.510 119.600 0.039 0.000 2.108 82 M HA -0.173 4.310 4.480 0.004 0.000 0.261 82 M C 1.914 178.223 176.300 0.015 0.000 1.066 82 M CA 1.562 56.879 55.300 0.028 0.000 1.107 82 M CB -1.056 31.564 32.600 0.033 0.000 1.356 82 M HN 0.167 nan 8.290 nan 0.000 0.406 83 E N -0.294 119.916 120.200 0.017 0.000 2.077 83 E HA -0.179 4.174 4.350 0.004 0.000 0.193 83 E C 2.220 178.836 176.600 0.028 0.000 0.989 83 E CA 1.004 57.416 56.400 0.020 0.000 0.800 83 E CB -0.157 29.549 29.700 0.011 0.000 0.746 83 E HN 0.517 nan 8.360 nan 0.000 0.452 84 R N 0.449 120.955 120.500 0.010 0.000 2.073 84 R HA -0.098 4.244 4.340 0.004 0.000 0.234 84 R C 2.434 178.727 176.300 -0.011 0.000 1.134 84 R CA 1.206 57.309 56.100 0.005 0.000 0.952 84 R CB -0.326 29.967 30.300 -0.012 0.000 0.850 84 R HN 0.204 nan 8.270 nan 0.000 0.433 85 I N 0.222 120.776 120.570 -0.026 0.000 2.252 85 I HA -0.239 3.933 4.170 0.004 0.000 0.245 85 I C 2.778 178.849 176.117 -0.078 0.000 1.102 85 I CA 1.040 62.304 61.300 -0.061 0.000 1.385 85 I CB -0.273 37.706 38.000 -0.035 0.000 1.064 85 I HN 0.151 nan 8.210 nan 0.000 0.414 86 R N 0.394 120.873 120.500 -0.036 0.000 2.081 86 R HA -0.254 4.088 4.340 0.004 0.000 0.235 86 R C 2.564 178.823 176.300 -0.069 0.000 1.131 86 R CA 1.717 57.793 56.100 -0.040 0.000 0.960 86 R CB -0.478 29.818 30.300 -0.006 0.000 0.856 86 R HN 0.322 nan 8.270 nan 0.000 0.436 87 Y N 0.795 121.018 120.300 -0.128 0.000 2.145 87 Y HA -0.214 4.339 4.550 0.004 0.000 0.286 87 Y C 1.972 177.717 175.900 -0.258 0.000 1.145 87 Y CA 1.803 59.813 58.100 -0.150 0.000 1.148 87 Y CB -0.482 37.893 38.460 -0.142 0.000 0.981 87 Y HN -0.134 nan 8.280 nan 0.000 0.507 88 V N 0.268 119.826 119.914 -0.594 0.000 2.332 88 V HA -0.294 3.829 4.120 0.004 0.000 0.248 88 V C 2.406 178.128 176.094 -0.620 0.000 1.055 88 V CA 1.852 63.570 62.300 -0.970 0.000 1.038 88 V CB -1.009 30.335 31.823 -0.798 0.000 0.651 88 V HN 0.489 nan 8.190 nan 0.000 0.450 89 L N 0.034 121.062 121.223 -0.325 0.000 2.017 89 L HA -0.121 4.221 4.340 0.004 0.000 0.208 89 L C 2.556 179.364 176.870 -0.104 0.000 1.073 89 L CA 2.216 56.983 54.840 -0.120 0.000 0.745 89 L CB -0.749 41.264 42.059 -0.076 0.000 0.894 89 L HN 0.276 nan 8.230 nan 0.000 0.432 90 S N -1.100 114.486 115.700 -0.190 0.000 2.359 90 S HA -0.230 4.242 4.470 0.004 0.000 0.224 90 S C 2.122 176.611 174.600 -0.185 0.000 1.035 90 S CA 1.516 59.615 58.200 -0.168 0.000 1.018 90 S CB -0.587 62.519 63.200 -0.156 0.000 0.876 90 S HN 0.639 nan 8.310 nan 0.000 0.448 91 S N 0.194 115.694 115.700 -0.332 0.000 2.359 91 S HA -0.187 4.285 4.470 0.004 0.000 0.224 91 S C 1.765 176.411 174.600 0.076 0.000 1.035 91 S CA 1.470 59.561 58.200 -0.183 0.000 1.018 91 S CB -0.594 62.410 63.200 -0.328 0.000 0.876 91 S HN 0.598 nan 8.310 nan 0.000 0.448 92 Y N 2.023 122.313 120.300 -0.017 0.000 2.128 92 Y HA -0.067 4.485 4.550 0.004 0.000 0.284 92 Y C 1.944 177.845 175.900 0.003 0.000 1.154 92 Y CA 1.755 59.920 58.100 0.107 0.000 1.149 92 Y CB -0.709 37.789 38.460 0.064 0.000 0.976 92 Y HN 0.274 nan 8.280 nan 0.000 0.505 93 L N -0.284 120.826 121.223 -0.188 0.000 2.083 93 L HA -0.214 4.129 4.340 0.004 0.000 0.209 93 L C 2.691 179.409 176.870 -0.254 0.000 1.083 93 L CA 1.420 56.074 54.840 -0.310 0.000 0.752 93 L CB -0.526 41.419 42.059 -0.189 0.000 0.899 93 L HN 0.168 nan 8.230 nan 0.000 0.433 94 R N -0.827 119.574 120.500 -0.166 0.000 2.073 94 R HA -0.200 4.143 4.340 0.004 0.000 0.234 94 R C 2.496 178.716 176.300 -0.133 0.000 1.134 94 R CA 1.743 57.758 56.100 -0.141 0.000 0.952 94 R CB -0.914 29.335 30.300 -0.086 0.000 0.850 94 R HN 0.447 nan 8.270 nan 0.000 0.433 95 C N 0.996 120.237 119.300 -0.098 0.000 2.413 95 C HA -0.120 4.342 4.460 0.004 0.000 0.276 95 C C 2.655 177.571 174.990 -0.123 0.000 1.236 95 C CA 1.045 60.013 59.018 -0.084 0.000 1.735 95 C CB -0.757 26.966 27.740 -0.027 0.000 2.031 95 C HN 0.404 nan 8.230 nan 0.000 0.474 96 R N 0.013 120.389 120.500 -0.207 0.000 2.081 96 R HA -0.052 4.290 4.340 0.004 0.000 0.235 96 R C 2.261 178.463 176.300 -0.164 0.000 1.131 96 R CA 1.493 57.470 56.100 -0.204 0.000 0.960 96 R CB -0.411 29.686 30.300 -0.339 0.000 0.856 96 R HN 0.556 nan 8.270 nan 0.000 0.436 97 L N 0.436 121.528 121.223 -0.219 0.000 2.083 97 L HA -0.191 4.152 4.340 0.004 0.000 0.209 97 L C 2.727 179.505 176.870 -0.153 0.000 1.083 97 L CA 0.913 55.605 54.840 -0.247 0.000 0.752 97 L CB -0.397 41.435 42.059 -0.378 0.000 0.899 97 L HN 0.325 nan 8.230 nan 0.000 0.433 98 M N 0.477 119.998 119.600 -0.132 0.000 2.117 98 M HA -0.230 4.252 4.480 0.004 0.000 0.262 98 M C 2.082 178.312 176.300 -0.117 0.000 1.065 98 M CA 1.936 57.168 55.300 -0.114 0.000 1.114 98 M CB -0.437 32.108 32.600 -0.093 0.000 1.361 98 M HN 0.145 nan 8.290 nan 0.000 0.408 99 K N -0.001 120.363 120.400 -0.059 0.000 2.057 99 K HA -0.051 4.271 4.320 0.004 0.000 0.206 99 K C 2.033 178.688 176.600 0.092 0.000 1.050 99 K CA 1.408 57.719 56.287 0.040 0.000 0.935 99 K CB -0.170 32.418 32.500 0.146 0.000 0.715 99 K HN 0.387 nan 8.250 nan 0.000 0.439 100 I N 1.426 122.023 120.570 0.044 0.000 2.163 100 I HA -0.290 3.883 4.170 0.004 0.000 0.243 100 I C 2.142 178.261 176.117 0.002 0.000 1.085 100 I CA 1.485 62.834 61.300 0.082 0.000 1.347 100 I CB -0.214 37.831 38.000 0.074 0.000 1.044 100 I HN 0.217 nan 8.210 nan 0.000 0.408 101 E N 0.596 120.676 120.200 -0.200 0.000 2.072 101 E HA -0.266 4.087 4.350 0.004 0.000 0.191 101 E C 2.160 178.648 176.600 -0.187 0.000 0.985 101 E CA 1.039 57.096 56.400 -0.571 0.000 0.801 101 E CB -0.070 29.227 29.700 -0.671 0.000 0.750 101 E HN 0.346 nan 8.360 nan 0.000 0.452 102 K N 0.247 120.516 120.400 -0.218 0.000 2.057 102 K HA -0.122 4.200 4.320 0.004 0.000 0.207 102 K C 0.744 177.104 176.600 -0.399 0.000 1.049 102 K CA 1.235 57.285 56.287 -0.395 0.000 0.931 102 K CB 0.051 32.084 32.500 -0.778 0.000 0.714 102 K HN 0.069 nan 8.250 nan 0.000 0.440 103 F N 0.462 120.486 119.950 0.124 0.000 2.735 103 F HA 0.158 4.687 4.527 0.003 0.000 0.304 103 F C 0.886 176.710 175.800 0.041 0.000 1.119 103 F CA -1.035 57.044 58.000 0.131 0.000 1.280 103 F CB -0.054 39.048 39.000 0.170 0.000 0.994 103 F HN -0.018 nan 8.300 nan 0.000 0.520 104 F N 1.106 121.128 119.950 0.120 0.000 2.106 104 F HA -0.206 4.323 4.527 0.004 0.000 0.299 104 F C -1.236 174.613 175.800 0.082 0.000 1.082 104 F CA 1.216 59.271 58.000 0.091 0.000 1.244 104 F CB -2.577 36.484 39.000 0.102 0.000 0.997 104 F HN -0.051 nan 8.300 nan 0.000 0.486 105 P HA -0.118 nan 4.420 nan 0.000 0.219 105 P C 1.265 178.536 177.300 -0.049 0.000 1.150 105 P CA 1.961 64.804 63.100 -0.428 0.000 0.814 105 P CB -0.257 30.933 31.700 -0.850 0.000 0.787 106 H N -0.815 118.357 119.070 0.170 0.000 2.372 106 H HA -0.012 4.546 4.556 0.004 0.000 0.301 106 H C 2.014 177.414 175.328 0.119 0.000 1.065 106 H CA 1.578 57.720 56.048 0.155 0.000 1.364 106 H CB -1.106 28.704 29.762 0.081 0.000 1.406 106 H HN 0.034 nan 8.280 nan 0.000 0.521 107 V N -0.087 119.969 119.914 0.236 0.000 2.490 107 V HA -0.165 3.957 4.120 0.004 0.000 0.250 107 V C 2.370 178.557 176.094 0.154 0.000 1.061 107 V CA 1.306 63.711 62.300 0.174 0.000 1.064 107 V CB -1.019 30.914 31.823 0.183 0.000 0.670 107 V HN 0.172 nan 8.190 nan 0.000 0.461 108 L N -0.038 121.291 121.223 0.177 0.000 2.072 108 L HA -0.056 4.286 4.340 0.004 0.000 0.205 108 L C 2.819 179.785 176.870 0.161 0.000 1.079 108 L CA 1.968 56.906 54.840 0.164 0.000 0.752 108 L CB -0.569 41.595 42.059 0.175 0.000 0.906 108 L HN 0.416 nan 8.230 nan 0.000 0.436 109 E N 0.850 121.176 120.200 0.211 0.000 2.106 109 E HA -0.256 4.096 4.350 0.004 0.000 0.192 109 E C 2.087 178.720 176.600 0.055 0.000 0.984 109 E CA 1.437 57.926 56.400 0.149 0.000 0.806 109 E CB -0.020 29.710 29.700 0.051 0.000 0.750 109 E HN 0.221 nan 8.360 nan 0.000 0.458 110 K N 0.014 120.451 120.400 0.061 0.000 2.097 110 K HA -0.189 4.134 4.320 0.004 0.000 0.205 110 K C 2.018 178.640 176.600 0.037 0.000 1.050 110 K CA 1.507 57.812 56.287 0.030 0.000 0.938 110 K CB -0.092 32.427 32.500 0.032 0.000 0.718 110 K HN 0.002 nan 8.250 nan 0.000 0.442 111 E N 1.416 121.651 120.200 0.058 0.000 2.106 111 E HA -0.182 4.170 4.350 0.004 0.000 0.192 111 E C 1.799 178.427 176.600 0.048 0.000 0.984 111 E CA 1.479 57.911 56.400 0.054 0.000 0.806 111 E CB -0.023 29.718 29.700 0.068 0.000 0.750 111 E HN 0.269 nan 8.360 nan 0.000 0.458 112 K N -0.866 119.568 120.400 0.057 0.000 2.097 112 K HA -0.070 4.252 4.320 0.004 0.000 0.206 112 K C 0.970 177.589 176.600 0.031 0.000 1.049 112 K CA 1.695 58.012 56.287 0.051 0.000 0.933 112 K CB -0.083 32.459 32.500 0.069 0.000 0.717 112 K HN 0.092 nan 8.250 nan 0.000 0.442 113 T N 0.508 115.074 114.554 0.020 0.000 3.122 113 T HA 0.092 4.444 4.350 0.004 0.000 0.250 113 T C 0.190 174.892 174.700 0.003 0.000 1.067 113 T CA -0.307 61.795 62.100 0.004 0.000 0.966 113 T CB 0.006 68.865 68.868 -0.015 0.000 1.002 113 T HN 0.196 nan 8.240 nan 0.000 0.542 114 R N 2.867 123.374 120.500 0.012 0.000 2.489 114 R HA 0.157 4.500 4.340 0.004 0.000 0.287 114 R C -2.782 173.524 176.300 0.009 0.000 1.053 114 R CA -1.204 54.902 56.100 0.010 0.000 1.036 114 R CB 0.126 30.437 30.300 0.018 0.000 0.966 114 R HN 0.017 nan 8.270 nan 0.000 0.432 115 P HA 0.082 nan 4.420 nan 0.000 0.276 115 P C -1.118 176.186 177.300 0.007 0.000 1.235 115 P CA -0.274 62.828 63.100 0.003 0.000 0.772 115 P CB 0.817 32.516 31.700 -0.001 0.000 0.871 116 E N 1.670 121.874 120.200 0.007 0.000 2.565 116 E HA 0.186 4.538 4.350 0.004 0.000 0.268 116 E C 1.682 178.286 176.600 0.008 0.000 1.000 116 E CA 1.766 58.171 56.400 0.009 0.000 0.964 116 E CB -0.464 29.241 29.700 0.008 0.000 0.955 116 E HN 0.724 nan 8.360 nan 0.000 0.459 117 G N 1.879 110.684 108.800 0.010 0.000 2.550 117 G HA2 -0.439 3.523 3.960 0.004 0.000 0.233 117 G HA3 -0.439 3.523 3.960 0.004 0.000 0.233 117 G C 0.407 175.313 174.900 0.010 0.000 1.170 117 G CA 0.360 45.465 45.100 0.009 0.000 0.693 117 G HN 0.659 nan 8.290 nan 0.000 0.512 118 E N 2.647 122.852 120.200 0.009 0.000 2.452 118 E HA 0.351 4.703 4.350 0.004 0.000 0.261 118 E C -2.045 174.564 176.600 0.015 0.000 0.987 118 E CA -1.252 55.153 56.400 0.009 0.000 0.926 118 E CB 0.476 30.180 29.700 0.006 0.000 0.934 118 E HN 0.236 nan 8.360 nan 0.000 0.452 119 P HA -0.035 nan 4.420 nan 0.000 0.264 119 P C -0.975 176.342 177.300 0.027 0.000 1.193 119 P CA 0.094 63.208 63.100 0.024 0.000 0.763 119 P CB 1.110 32.826 31.700 0.026 0.000 0.810 120 S N 1.978 117.696 115.700 0.031 0.000 2.601 120 S HA 0.178 4.651 4.470 0.004 0.000 0.271 120 S C 0.958 175.582 174.600 0.040 0.000 1.305 120 S CA -0.338 57.882 58.200 0.035 0.000 1.022 120 S CB 0.180 63.402 63.200 0.036 0.000 0.940 120 S HN 0.306 nan 8.310 nan 0.000 0.525 121 S N 2.664 118.389 115.700 0.042 0.000 2.597 121 S HA 0.365 4.838 4.470 0.004 0.000 0.224 121 S C -0.346 174.281 174.600 0.044 0.000 0.955 121 S CA -0.219 58.008 58.200 0.045 0.000 0.933 121 S CB -0.528 62.698 63.200 0.043 0.000 0.788 121 S HN 0.549 nan 8.310 nan 0.000 0.488 122 L N 1.109 122.358 121.223 0.044 0.000 2.445 122 L HA 0.460 4.802 4.340 0.004 0.000 0.262 122 L C 0.089 176.981 176.870 0.036 0.000 0.974 122 L CA -0.689 54.175 54.840 0.040 0.000 0.822 122 L CB 2.218 44.311 42.059 0.057 0.000 1.339 122 L HN 0.074 nan 8.230 nan 0.000 0.409 123 S N 0.763 116.478 115.700 0.025 0.000 2.645 123 S HA 0.443 4.915 4.470 0.004 0.000 0.266 123 S C -2.126 172.494 174.600 0.033 0.000 1.258 123 S CA -1.100 57.115 58.200 0.026 0.000 0.990 123 S CB 1.174 64.382 63.200 0.013 0.000 0.967 123 S HN 0.425 nan 8.310 nan 0.000 0.556 124 P HA -0.016 nan 4.420 nan 0.000 0.218 124 P C 0.866 178.193 177.300 0.045 0.000 1.149 124 P CA 1.050 64.172 63.100 0.038 0.000 0.817 124 P CB 0.010 31.729 31.700 0.031 0.000 0.785 125 E N -0.179 120.042 120.200 0.035 0.000 2.072 125 E HA -0.147 4.206 4.350 0.004 0.000 0.190 125 E C 1.893 178.534 176.600 0.068 0.000 0.982 125 E CA 1.102 57.527 56.400 0.042 0.000 0.803 125 E CB -0.749 28.959 29.700 0.014 0.000 0.755 125 E HN 0.402 nan 8.360 nan 0.000 0.453 126 E N 0.099 120.325 120.200 0.043 0.000 2.106 126 E HA -0.139 4.214 4.350 0.004 0.000 0.192 126 E C 1.940 178.623 176.600 0.139 0.000 0.984 126 E CA 0.547 56.985 56.400 0.063 0.000 0.806 126 E CB -0.085 29.617 29.700 0.003 0.000 0.750 126 E HN 0.105 nan 8.360 nan 0.000 0.458 127 L N 1.022 122.307 121.223 0.103 0.000 2.046 127 L HA -0.106 4.236 4.340 0.004 0.000 0.208 127 L C 2.173 179.114 176.870 0.119 0.000 1.077 127 L CA 1.943 56.847 54.840 0.107 0.000 0.747 127 L CB -0.549 41.557 42.059 0.078 0.000 0.896 127 L HN 0.019 nan 8.230 nan 0.000 0.432 128 A N -0.868 122.021 122.820 0.115 0.000 1.877 128 A HA -0.243 4.079 4.320 0.004 0.000 0.216 128 A C 2.285 179.950 177.584 0.135 0.000 1.186 128 A CA 1.761 53.860 52.037 0.104 0.000 0.620 128 A CB -1.225 17.829 19.000 0.091 0.000 0.822 128 A HN 0.553 nan 8.150 nan 0.000 0.443 129 F N 0.998 120.965 119.950 0.029 0.000 2.126 129 F HA -0.113 4.416 4.527 0.004 0.000 0.299 129 F C 2.502 178.343 175.800 0.068 0.000 1.096 129 F CA 1.347 59.368 58.000 0.035 0.000 1.255 129 F CB -0.320 38.685 39.000 0.008 0.000 0.997 129 F HN 0.250 nan 8.300 nan 0.000 0.479 130 A N 0.453 123.405 122.820 0.220 0.000 1.898 130 A HA -0.164 4.159 4.320 0.004 0.000 0.216 130 A C 2.300 179.947 177.584 0.106 0.000 1.181 130 A CA 1.617 53.751 52.037 0.160 0.000 0.620 130 A CB -0.711 18.408 19.000 0.199 0.000 0.819 130 A HN 0.438 nan 8.150 nan 0.000 0.442 131 R N -0.261 120.289 120.500 0.082 0.000 2.083 131 R HA -0.164 4.178 4.340 0.004 0.000 0.237 131 R C 2.136 178.432 176.300 -0.006 0.000 1.137 131 R CA 1.842 57.975 56.100 0.054 0.000 0.951 131 R CB -0.353 29.974 30.300 0.046 0.000 0.851 131 R HN 0.692 nan 8.270 nan 0.000 0.434 132 E N -0.357 119.809 120.200 -0.057 0.000 2.106 132 E HA -0.194 4.158 4.350 0.004 0.000 0.192 132 E C 1.654 178.127 176.600 -0.212 0.000 0.984 132 E CA 0.975 57.297 56.400 -0.130 0.000 0.806 132 E CB -0.142 29.470 29.700 -0.147 0.000 0.750 132 E HN 0.246 nan 8.360 nan 0.000 0.458 133 F N 1.100 120.798 119.950 -0.419 0.000 2.146 133 F HA -0.190 4.340 4.527 0.004 0.000 0.298 133 F C 2.314 177.832 175.800 -0.471 0.000 1.096 133 F CA 1.397 59.089 58.000 -0.513 0.000 1.275 133 F CB -0.044 38.606 39.000 -0.583 0.000 1.008 133 F HN -0.015 nan 8.300 nan 0.000 0.480 134 M N 0.922 120.448 119.600 -0.124 0.000 2.059 134 M HA -0.082 4.400 4.480 0.004 0.000 0.259 134 M C 2.286 178.510 176.300 -0.126 0.000 1.072 134 M CA 2.400 57.669 55.300 -0.051 0.000 1.117 134 M CB -1.100 31.610 32.600 0.184 0.000 1.320 134 M HN 0.106 nan 8.290 nan 0.000 0.408 135 A N 0.115 122.873 122.820 -0.103 0.000 1.883 135 A HA -0.240 4.083 4.320 0.004 0.000 0.217 135 A C 2.115 179.610 177.584 -0.149 0.000 1.186 135 A CA 2.344 54.322 52.037 -0.098 0.000 0.624 135 A CB -1.448 17.507 19.000 -0.076 0.000 0.822 135 A HN 0.725 nan 8.150 nan 0.000 0.444 136 N N -0.561 117.998 118.700 -0.235 0.000 2.120 136 N HA -0.114 4.628 4.740 0.004 0.000 0.188 136 N C 1.631 176.976 175.510 -0.276 0.000 1.024 136 N CA 2.335 55.227 53.050 -0.264 0.000 0.852 136 N CB -0.485 37.784 38.487 -0.364 0.000 1.003 136 N HN 0.417 nan 8.380 nan 0.000 0.424 137 T N 0.154 114.454 114.554 -0.423 0.000 2.896 137 T HA 0.014 4.366 4.350 0.004 0.000 0.263 137 T C 1.518 176.162 174.700 -0.094 0.000 1.050 137 T CA 0.800 62.690 62.100 -0.350 0.000 1.140 137 T CB -0.130 68.360 68.868 -0.630 0.000 0.877 137 T HN 0.325 nan 8.240 nan 0.000 0.457 138 E N 1.412 121.567 120.200 -0.076 0.000 2.047 138 E HA -0.115 4.237 4.350 0.004 0.000 0.191 138 E C 2.641 179.223 176.600 -0.029 0.000 0.987 138 E CA 1.485 57.873 56.400 -0.020 0.000 0.799 138 E CB -0.117 29.571 29.700 -0.020 0.000 0.752 138 E HN 0.571 nan 8.360 nan 0.000 0.449 139 S N 0.386 116.060 115.700 -0.044 0.000 2.382 139 S HA -0.228 4.244 4.470 0.004 0.000 0.228 139 S C 2.064 176.640 174.600 -0.040 0.000 1.027 139 S CA 1.022 59.194 58.200 -0.048 0.000 0.991 139 S CB -0.647 62.523 63.200 -0.050 0.000 0.823 139 S HN 0.402 nan 8.310 nan 0.000 0.469 140 Y N 2.462 122.694 120.300 -0.114 0.000 2.114 140 Y HA -0.002 4.550 4.550 0.004 0.000 0.284 140 Y C 2.053 177.912 175.900 -0.069 0.000 1.143 140 Y CA 1.583 59.624 58.100 -0.098 0.000 1.135 140 Y CB -0.472 37.910 38.460 -0.130 0.000 0.980 140 Y HN 0.206 nan 8.280 nan 0.000 0.499 141 L N 0.464 121.685 121.223 -0.003 0.000 2.083 141 L HA -0.216 4.127 4.340 0.004 0.000 0.209 141 L C 2.641 179.434 176.870 -0.129 0.000 1.083 141 L CA 1.852 56.659 54.840 -0.055 0.000 0.752 141 L CB -0.617 41.478 42.059 0.060 0.000 0.899 141 L HN 0.198 nan 8.230 nan 0.000 0.433 142 K N 0.807 121.141 120.400 -0.111 0.000 2.026 142 K HA -0.186 4.136 4.320 0.004 0.000 0.208 142 K C 1.698 178.190 176.600 -0.179 0.000 1.048 142 K CA 2.001 58.215 56.287 -0.122 0.000 0.929 142 K CB -0.099 32.342 32.500 -0.098 0.000 0.713 142 K HN 0.424 nan 8.250 nan 0.000 0.439 143 N N -0.287 118.294 118.700 -0.199 0.000 2.270 143 N HA -0.095 4.647 4.740 0.004 0.000 0.181 143 N C 1.601 177.000 175.510 -0.186 0.000 1.016 143 N CA 0.765 53.691 53.050 -0.207 0.000 0.870 143 N CB 0.275 38.663 38.487 -0.165 0.000 0.979 143 N HN -0.023 nan 8.380 nan 0.000 0.431 144 V N -0.030 119.720 119.914 -0.274 0.000 2.649 144 V HA 0.101 4.224 4.120 0.004 0.000 0.248 144 V C 1.514 177.608 176.094 -0.000 0.000 1.054 144 V CA 1.637 63.809 62.300 -0.213 0.000 1.073 144 V CB 0.154 31.641 31.823 -0.559 0.000 0.699 144 V HN 0.363 nan 8.190 nan 0.000 0.463 145 A N -1.464 121.336 122.820 -0.034 0.000 1.704 145 A HA 0.293 4.615 4.320 0.004 0.000 0.211 145 A C 1.722 179.310 177.584 0.006 0.000 1.792 145 A CA 0.032 52.095 52.037 0.043 0.000 1.264 145 A CB -0.093 18.911 19.000 0.007 0.000 1.235 145 A HN 0.219 nan 8.150 nan 0.000 0.440 146 L N 1.245 122.436 121.223 -0.053 0.000 2.013 146 L HA -0.248 4.095 4.340 0.004 0.000 0.212 146 L C 2.595 179.407 176.870 -0.097 0.000 1.073 146 L CA 2.308 57.113 54.840 -0.059 0.000 0.753 146 L CB -0.589 41.433 42.059 -0.060 0.000 0.890 146 L HN 0.663 nan 8.230 nan 0.000 0.432 147 K N -1.070 119.212 120.400 -0.197 0.000 2.283 147 K HA -0.158 4.164 4.320 0.004 0.000 0.202 147 K C 1.508 177.949 176.600 -0.266 0.000 1.048 147 K CA 1.212 57.346 56.287 -0.256 0.000 0.948 147 K CB -0.267 32.024 32.500 -0.349 0.000 0.742 147 K HN 0.422 nan 8.250 nan 0.000 0.458 148 H N 0.229 119.273 119.070 -0.044 0.000 2.539 148 H HA 0.255 4.814 4.556 0.004 0.000 0.267 148 H C 0.415 175.726 175.328 -0.028 0.000 0.982 148 H CA 0.214 56.240 56.048 -0.037 0.000 1.146 148 H CB -0.050 29.687 29.762 -0.043 0.000 1.382 148 H HN 0.234 nan 8.280 nan 0.000 0.577 149 M N 0.712 120.342 119.600 0.050 0.000 2.494 149 M HA 0.304 4.787 4.480 0.004 0.000 0.300 149 M C -2.125 174.184 176.300 0.014 0.000 1.189 149 M CA -1.754 53.564 55.300 0.030 0.000 0.982 149 M CB 0.836 33.445 32.600 0.015 0.000 1.534 149 M HN -0.207 nan 8.290 nan 0.000 0.488 150 P HA -0.006 nan 4.420 nan 0.000 0.266 150 P C -2.111 175.189 177.300 -0.001 0.000 1.193 150 P CA -0.563 62.541 63.100 0.006 0.000 0.770 150 P CB -0.165 31.539 31.700 0.007 0.000 0.836 151 P HA -0.241 nan 4.420 nan 0.000 0.218 151 P C 0.852 178.148 177.300 -0.006 0.000 1.152 151 P CA 1.686 64.782 63.100 -0.007 0.000 0.857 151 P CB -0.296 31.401 31.700 -0.005 0.000 0.787 152 N N -1.131 117.568 118.700 -0.003 0.000 2.336 152 N HA 0.005 4.748 4.740 0.004 0.000 0.189 152 N C 0.775 176.285 175.510 -0.000 0.000 1.113 152 N CA 0.446 53.495 53.050 -0.001 0.000 0.858 152 N CB -0.434 38.054 38.487 0.002 0.000 0.970 152 N HN 0.246 nan 8.380 nan 0.000 0.471 153 L N -0.074 121.148 121.223 -0.001 0.000 3.069 153 L HA 0.277 4.619 4.340 0.004 0.000 0.271 153 L C 1.368 178.235 176.870 -0.005 0.000 1.201 153 L CA -0.058 54.782 54.840 0.000 0.000 1.015 153 L CB 0.318 42.380 42.059 0.004 0.000 1.371 153 L HN -0.050 nan 8.230 nan 0.000 0.574 154 Q N 0.088 119.880 119.800 -0.012 0.000 2.432 154 Q HA 0.077 4.420 4.340 0.004 0.000 0.205 154 Q C 0.069 176.054 176.000 -0.025 0.000 0.945 154 Q CA 0.531 56.320 55.803 -0.024 0.000 0.924 154 Q CB 0.443 29.160 28.738 -0.035 0.000 1.016 154 Q HN 0.183 nan 8.270 nan 0.000 0.503 155 K N 1.366 121.757 120.400 -0.016 0.000 2.240 155 K HA 0.377 4.699 4.320 0.004 0.000 0.271 155 K C -1.033 175.561 176.600 -0.011 0.000 1.018 155 K CA -0.446 55.831 56.287 -0.017 0.000 0.874 155 K CB 2.159 34.652 32.500 -0.012 0.000 1.098 155 K HN -0.184 nan 8.250 nan 0.000 0.458 156 V N 2.761 122.665 119.914 -0.017 0.000 2.407 156 V HA 0.054 4.176 4.120 0.004 0.000 0.291 156 V C -0.419 175.657 176.094 -0.030 0.000 1.018 156 V CA -0.992 61.301 62.300 -0.011 0.000 0.842 156 V CB 1.678 33.499 31.823 -0.003 0.000 0.996 156 V HN 0.603 nan 8.190 nan 0.000 0.426 157 D N 4.226 124.613 120.400 -0.021 0.000 2.338 157 D HA 0.185 4.827 4.640 0.004 0.000 0.255 157 D C 1.013 177.267 176.300 -0.077 0.000 1.237 157 D CA 0.079 54.052 54.000 -0.045 0.000 0.883 157 D CB 1.055 41.873 40.800 0.029 0.000 1.087 157 D HN 0.451 nan 8.370 nan 0.000 0.485 158 L N 3.387 124.486 121.223 -0.207 0.000 2.362 158 L HA -0.072 4.270 4.340 0.004 0.000 0.219 158 L C 1.819 178.534 176.870 -0.258 0.000 1.134 158 L CA 0.436 55.127 54.840 -0.248 0.000 0.807 158 L CB -0.282 41.584 42.059 -0.322 0.000 0.927 158 L HN 0.507 nan 8.230 nan 0.000 0.447 159 F N 0.053 119.933 119.950 -0.117 0.000 2.186 159 F HA -0.150 4.380 4.527 0.003 0.000 0.299 159 F C 2.658 178.516 175.800 0.095 0.000 1.090 159 F CA 0.829 58.791 58.000 -0.062 0.000 1.307 159 F CB -0.078 38.931 39.000 0.016 0.000 1.019 159 F HN -0.038 nan 8.300 nan 0.000 0.489 160 R N -0.193 120.445 120.500 0.231 0.000 2.173 160 R HA 0.091 4.433 4.340 0.004 0.000 0.208 160 R C 2.247 178.615 176.300 0.113 0.000 1.035 160 R CA 0.813 57.010 56.100 0.162 0.000 1.004 160 R CB -0.365 30.005 30.300 0.116 0.000 0.917 160 R HN 0.192 nan 8.270 nan 0.000 0.462 161 A N 0.987 123.848 122.820 0.069 0.000 2.016 161 A HA 0.063 4.385 4.320 0.004 0.000 0.217 161 A C 0.935 178.559 177.584 0.066 0.000 1.162 161 A CA 0.463 52.532 52.037 0.053 0.000 0.662 161 A CB 0.365 19.380 19.000 0.026 0.000 0.812 161 A HN 0.012 nan 8.150 nan 0.000 0.450 162 V N 1.677 121.629 119.914 0.063 0.000 2.370 162 V HA 0.290 4.413 4.120 0.004 0.000 0.279 162 V C -2.544 173.730 176.094 0.300 0.000 1.029 162 V CA -1.964 60.394 62.300 0.098 0.000 0.870 162 V CB 1.188 32.943 31.823 -0.113 0.000 0.984 162 V HN 0.148 nan 8.190 nan 0.000 0.451 163 P HA 0.129 nan 4.420 nan 0.000 0.266 163 P C -0.337 177.135 177.300 0.287 0.000 1.195 163 P CA 0.038 63.269 63.100 0.220 0.000 0.768 163 P CB 0.533 32.337 31.700 0.172 0.000 0.838 164 K N 3.613 124.009 120.400 -0.006 0.000 2.090 164 K HA 0.393 4.715 4.320 0.004 0.000 0.250 164 K C -2.205 174.278 176.600 -0.196 0.000 1.004 164 K CA -1.800 54.288 56.287 -0.332 0.000 0.919 164 K CB -0.343 31.861 32.500 -0.494 0.000 1.045 164 K HN 0.315 nan 8.250 nan 0.000 0.471 165 P HA -0.080 nan 4.420 nan 0.000 0.266 165 P C -0.960 176.216 177.300 -0.207 0.000 1.195 165 P CA 0.213 62.967 63.100 -0.578 0.000 0.768 165 P CB 0.388 31.597 31.700 -0.818 0.000 0.838 166 D N 3.038 123.394 120.400 -0.075 0.000 2.456 166 D HA 0.091 4.733 4.640 0.004 0.000 0.219 166 D C 1.049 177.326 176.300 -0.039 0.000 1.126 166 D CA -0.123 53.856 54.000 -0.034 0.000 0.890 166 D CB 0.402 41.214 40.800 0.019 0.000 1.025 166 D HN 0.268 nan 8.370 nan 0.000 0.511 167 L N 1.702 122.909 121.223 -0.027 0.000 2.362 167 L HA -0.053 4.289 4.340 0.004 0.000 0.219 167 L C 0.786 177.703 176.870 0.077 0.000 1.134 167 L CA 0.635 55.520 54.840 0.075 0.000 0.807 167 L CB -0.027 42.085 42.059 0.088 0.000 0.927 167 L HN 0.153 nan 8.230 nan 0.000 0.447 168 D N 0.515 120.917 120.400 0.003 0.000 2.870 168 D HA 0.093 4.736 4.640 0.004 0.000 0.241 168 D C 0.061 176.335 176.300 -0.044 0.000 1.234 168 D CA 0.277 54.251 54.000 -0.045 0.000 0.844 168 D CB 0.302 41.084 40.800 -0.031 0.000 1.051 168 D HN 0.049 nan 8.370 nan 0.000 0.469 169 S N 0.242 115.933 115.700 -0.014 0.000 2.451 169 S HA 0.312 4.785 4.470 0.004 0.000 0.301 169 S C -0.201 174.398 174.600 -0.003 0.000 1.116 169 S CA -0.636 57.584 58.200 0.032 0.000 1.093 169 S CB 1.024 64.247 63.200 0.038 0.000 1.017 169 S HN 0.123 nan 8.310 nan 0.000 0.482 170 Y N 2.004 122.312 120.300 0.013 0.000 2.425 170 Y HA 0.384 4.936 4.550 0.004 0.000 0.331 170 Y C 0.713 176.586 175.900 -0.045 0.000 1.157 170 Y CA -0.127 57.949 58.100 -0.041 0.000 1.372 170 Y CB 0.540 38.938 38.460 -0.103 0.000 1.253 170 Y HN 0.454 nan 8.280 nan 0.000 0.536 171 V N 0.156 120.091 119.914 0.036 0.000 3.130 171 V HA 0.633 4.755 4.120 0.004 0.000 0.310 171 V C -1.126 174.883 176.094 -0.142 0.000 1.158 171 V CA -1.584 60.725 62.300 0.015 0.000 1.029 171 V CB 2.016 33.916 31.823 0.128 0.000 1.057 171 V HN 0.475 nan 8.190 nan 0.000 0.436 172 F N 2.391 122.291 119.950 -0.083 0.000 2.440 172 F HA 0.928 5.458 4.527 0.004 0.000 0.328 172 F C -0.079 175.663 175.800 -0.095 0.000 1.070 172 F CA -0.552 57.392 58.000 -0.092 0.000 1.011 172 F CB 1.952 40.844 39.000 -0.181 0.000 1.226 172 F HN 0.780 nan 8.300 nan 0.000 0.491 173 L N 0.276 121.601 121.223 0.170 0.000 2.622 173 L HA 0.695 5.037 4.340 0.004 0.000 0.258 173 L C -1.449 175.495 176.870 0.123 0.000 0.996 173 L CA -1.265 53.636 54.840 0.102 0.000 0.858 173 L CB 2.228 44.333 42.059 0.076 0.000 1.449 173 L HN 0.664 nan 8.230 nan 0.000 0.411 174 R N 0.851 121.403 120.500 0.086 0.000 2.534 174 R HA 0.873 5.215 4.340 0.004 0.000 0.301 174 R C -1.519 174.824 176.300 0.073 0.000 0.961 174 R CA -0.920 55.234 56.100 0.090 0.000 0.871 174 R CB 1.968 32.303 30.300 0.057 0.000 1.170 174 R HN 0.474 nan 8.270 nan 0.000 0.446 175 V N 4.447 124.410 119.914 0.082 0.000 2.498 175 V HA 0.214 4.336 4.120 0.004 0.000 0.279 175 V C 1.278 177.393 176.094 0.035 0.000 1.048 175 V CA -0.508 61.817 62.300 0.041 0.000 0.967 175 V CB 0.965 32.808 31.823 0.034 0.000 0.988 175 V HN 0.934 nan 8.190 nan 0.000 0.473 176 R N 2.482 122.995 120.500 0.022 0.000 2.373 176 R HA 0.381 4.724 4.340 0.004 0.000 0.221 176 R C -0.151 176.157 176.300 0.013 0.000 0.893 176 R CA -0.145 55.967 56.100 0.021 0.000 1.049 176 R CB 0.885 31.199 30.300 0.023 0.000 1.119 176 R HN 0.673 nan 8.270 nan 0.000 0.535 177 E N 1.954 122.157 120.200 0.005 0.000 2.281 177 E HA 0.237 4.590 4.350 0.004 0.000 0.266 177 E C -1.411 175.184 176.600 -0.009 0.000 0.893 177 E CA -0.835 55.564 56.400 -0.001 0.000 0.798 177 E CB 2.697 32.395 29.700 -0.004 0.000 1.245 177 E HN 0.068 nan 8.360 nan 0.000 0.410 178 R N 2.764 123.261 120.500 -0.005 0.000 2.523 178 R HA -0.076 4.266 4.340 0.004 0.000 0.281 178 R C -0.521 175.765 176.300 -0.022 0.000 0.969 178 R CA 0.788 56.882 56.100 -0.009 0.000 1.093 178 R CB 0.412 30.711 30.300 -0.002 0.000 0.917 178 R HN 0.408 nan 8.270 nan 0.000 0.408 179 Q N 2.911 122.690 119.800 -0.035 0.000 2.372 179 Q HA 0.330 4.672 4.340 0.004 0.000 0.273 179 Q C -1.020 174.952 176.000 -0.045 0.000 1.078 179 Q CA -0.648 55.127 55.803 -0.047 0.000 0.806 179 Q CB 2.474 31.171 28.738 -0.070 0.000 1.332 179 Q HN 0.661 nan 8.270 nan 0.000 0.435 180 E N 1.042 121.218 120.200 -0.040 0.000 2.320 180 E HA 0.365 4.717 4.350 0.004 0.000 0.264 180 E C -0.635 175.941 176.600 -0.040 0.000 0.923 180 E CA -0.799 55.581 56.400 -0.033 0.000 0.796 180 E CB 1.138 30.826 29.700 -0.020 0.000 1.262 180 E HN 0.474 nan 8.360 nan 0.000 0.428 181 N N 1.369 120.049 118.700 -0.033 0.000 2.714 181 N HA -0.168 4.575 4.740 0.004 0.000 0.253 181 N C -0.787 174.686 175.510 -0.061 0.000 1.024 181 N CA 0.649 53.677 53.050 -0.037 0.000 0.726 181 N CB -0.907 37.561 38.487 -0.031 0.000 0.908 181 N HN 0.369 nan 8.380 nan 0.000 0.542 182 I N 0.983 121.506 120.570 -0.079 0.000 2.371 182 I HA 0.174 4.346 4.170 0.004 0.000 0.290 182 I C 0.827 176.861 176.117 -0.137 0.000 1.028 182 I CA -0.678 60.554 61.300 -0.113 0.000 1.345 182 I CB 0.974 38.892 38.000 -0.137 0.000 1.407 182 I HN 0.104 nan 8.210 nan 0.000 0.501 183 L N 8.604 129.737 121.223 -0.148 0.000 2.261 183 L HA 0.328 4.670 4.340 0.004 0.000 0.289 183 L C -0.249 176.470 176.870 -0.252 0.000 1.059 183 L CA -0.093 54.638 54.840 -0.181 0.000 0.816 183 L CB 0.991 42.972 42.059 -0.130 0.000 1.191 183 L HN 0.290 nan 8.230 nan 0.000 0.431 184 V N 5.398 125.061 119.914 -0.417 0.000 2.461 184 V HA 0.290 4.412 4.120 0.004 0.000 0.275 184 V C 0.063 175.935 176.094 -0.370 0.000 1.047 184 V CA -0.448 61.558 62.300 -0.489 0.000 0.955 184 V CB 1.001 32.255 31.823 -0.947 0.000 0.988 184 V HN 0.729 nan 8.190 nan 0.000 0.471 185 E N 7.037 127.113 120.200 -0.207 0.000 2.346 185 E HA 0.257 4.609 4.350 0.004 0.000 0.239 185 E C -1.674 174.897 176.600 -0.047 0.000 0.943 185 E CA -1.558 54.777 56.400 -0.108 0.000 0.751 185 E CB 1.596 31.240 29.700 -0.094 0.000 1.241 185 E HN 0.509 nan 8.360 nan 0.000 0.423 186 P HA -0.230 nan 4.420 nan 0.000 0.215 186 P C 0.070 177.408 177.300 0.064 0.000 1.163 186 P CA 1.743 64.890 63.100 0.078 0.000 0.894 186 P CB 0.335 32.106 31.700 0.119 0.000 0.791 187 D N -2.274 118.151 120.400 0.041 0.000 3.543 187 D HA 0.100 4.742 4.640 0.004 0.000 0.249 187 D C 0.772 177.079 176.300 0.011 0.000 1.444 187 D CA 0.080 54.099 54.000 0.032 0.000 1.032 187 D CB -0.877 39.945 40.800 0.037 0.000 1.283 187 D HN -0.013 nan 8.370 nan 0.000 0.639 188 T N -3.633 110.927 114.554 0.010 0.000 3.069 188 T HA 0.164 4.517 4.350 0.004 0.000 0.252 188 T C 0.072 174.774 174.700 0.004 0.000 1.053 188 T CA -0.078 62.023 62.100 0.001 0.000 0.964 188 T CB -0.465 68.403 68.868 0.001 0.000 1.005 188 T HN 0.302 nan 8.240 nan 0.000 0.532 189 D N 2.016 122.423 120.400 0.012 0.000 2.374 189 D HA 0.126 4.768 4.640 0.004 0.000 0.240 189 D C 1.168 177.477 176.300 0.015 0.000 1.229 189 D CA -0.246 53.762 54.000 0.014 0.000 0.895 189 D CB 0.821 41.633 40.800 0.020 0.000 1.046 189 D HN 0.342 nan 8.370 nan 0.000 0.498 190 E N 2.570 122.775 120.200 0.008 0.000 2.171 190 E HA -0.304 4.048 4.350 0.004 0.000 0.197 190 E C 1.459 178.069 176.600 0.017 0.000 0.997 190 E CA 1.213 57.617 56.400 0.006 0.000 0.810 190 E CB 0.228 29.928 29.700 -0.000 0.000 0.738 190 E HN 0.746 nan 8.360 nan 0.000 0.467 191 Q N -0.513 119.300 119.800 0.022 0.000 2.369 191 Q HA -0.069 4.273 4.340 0.004 0.000 0.206 191 Q C 1.703 177.733 176.000 0.049 0.000 0.963 191 Q CA 0.576 56.397 55.803 0.029 0.000 0.894 191 Q CB -0.049 28.702 28.738 0.022 0.000 0.965 191 Q HN 0.139 nan 8.270 nan 0.000 0.475 192 R N 1.037 121.573 120.500 0.059 0.000 2.299 192 R HA 0.050 4.393 4.340 0.004 0.000 0.197 192 R C -0.428 175.974 176.300 0.169 0.000 0.971 192 R CA 0.066 56.226 56.100 0.099 0.000 1.030 192 R CB 0.175 30.529 30.300 0.090 0.000 0.932 192 R HN 0.305 nan 8.270 nan 0.000 0.477 193 D N 0.772 121.234 120.400 0.102 0.000 2.423 193 D HA 0.024 4.667 4.640 0.004 0.000 0.238 193 D C -0.302 176.099 176.300 0.168 0.000 1.142 193 D CA 0.806 54.845 54.000 0.065 0.000 0.884 193 D CB 0.383 41.184 40.800 0.001 0.000 1.199 193 D HN 0.094 nan 8.370 nan 0.000 0.438 194 Y N -2.208 118.087 120.300 -0.008 0.000 2.624 194 Y HA 0.584 5.137 4.550 0.004 0.000 0.334 194 Y C -1.592 174.302 175.900 -0.010 0.000 1.155 194 Y CA -1.325 56.772 58.100 -0.006 0.000 1.046 194 Y CB 0.582 39.041 38.460 -0.000 0.000 1.316 194 Y HN 0.105 nan 8.280 nan 0.000 0.457 195 V N 4.435 124.419 119.914 0.116 0.000 2.532 195 V HA 0.672 4.794 4.120 0.004 0.000 0.295 195 V C 0.193 176.341 176.094 0.090 0.000 1.041 195 V CA -0.612 61.699 62.300 0.018 0.000 0.926 195 V CB 1.360 33.191 31.823 0.014 0.000 0.992 195 V HN 0.854 nan 8.190 nan 0.000 0.457 196 I N -0.311 120.269 120.570 0.016 0.000 3.174 196 I HA 0.764 4.936 4.170 0.004 0.000 0.313 196 I C -1.445 174.671 176.117 -0.002 0.000 1.155 196 I CA -0.864 60.467 61.300 0.052 0.000 0.977 196 I CB 2.843 40.890 38.000 0.079 0.000 1.248 196 I HN 0.360 nan 8.210 nan 0.000 0.453 197 D N 2.882 123.290 120.400 0.013 0.000 2.342 197 D HA 0.565 5.208 4.640 0.004 0.000 0.243 197 D C -0.981 175.301 176.300 -0.029 0.000 1.019 197 D CA -0.201 53.791 54.000 -0.013 0.000 0.864 197 D CB 3.020 43.825 40.800 0.008 0.000 1.315 197 D HN 0.438 nan 8.370 nan 0.000 0.468 198 L N 1.947 123.124 121.223 -0.076 0.000 2.294 198 L HA 0.240 4.582 4.340 0.004 0.000 0.283 198 L C 0.291 177.154 176.870 -0.012 0.000 1.015 198 L CA -0.777 53.991 54.840 -0.120 0.000 0.831 198 L CB 1.172 43.086 42.059 -0.242 0.000 1.217 198 L HN 0.064 nan 8.230 nan 0.000 0.420 199 E N 2.926 123.167 120.200 0.067 0.000 2.331 199 E HA 0.118 4.471 4.350 0.004 0.000 0.272 199 E C -0.247 176.389 176.600 0.060 0.000 1.036 199 E CA -0.426 56.010 56.400 0.060 0.000 0.864 199 E CB 1.436 31.178 29.700 0.070 0.000 1.035 199 E HN 0.302 nan 8.360 nan 0.000 0.408 200 K N 0.296 120.718 120.400 0.037 0.000 2.484 200 K HA 0.062 4.385 4.320 0.004 0.000 0.280 200 K C 0.877 177.503 176.600 0.043 0.000 1.013 200 K CA 1.158 57.465 56.287 0.034 0.000 1.029 200 K CB -0.025 32.489 32.500 0.022 0.000 0.902 200 K HN 0.687 nan 8.250 nan 0.000 0.481 201 G N 2.187 111.015 108.800 0.047 0.000 2.176 201 G HA2 -0.308 3.655 3.960 0.004 0.000 0.253 201 G HA3 -0.308 3.655 3.960 0.004 0.000 0.253 201 G C 0.020 174.955 174.900 0.058 0.000 0.979 201 G CA 0.427 45.554 45.100 0.046 0.000 0.641 201 G HN 0.854 nan 8.290 nan 0.000 0.530 202 S N -0.627 115.129 115.700 0.093 0.000 2.669 202 S HA 0.744 5.216 4.470 0.004 0.000 0.270 202 S C -0.183 174.502 174.600 0.142 0.000 1.225 202 S CA -0.279 57.984 58.200 0.106 0.000 0.991 202 S CB 1.733 65.043 63.200 0.183 0.000 0.987 202 S HN 0.513 nan 8.310 nan 0.000 0.552 203 Q N 0.543 120.364 119.800 0.034 0.000 2.353 203 Q HA 0.500 4.843 4.340 0.004 0.000 0.268 203 Q C -0.935 174.996 176.000 -0.114 0.000 1.045 203 Q CA -0.656 55.185 55.803 0.062 0.000 0.811 203 Q CB 1.830 30.586 28.738 0.031 0.000 1.305 203 Q HN 0.749 nan 8.270 nan 0.000 0.447 204 H N 0.890 120.010 119.070 0.083 0.000 2.894 204 H HA 0.538 5.096 4.556 0.004 0.000 0.368 204 H C -1.405 173.940 175.328 0.028 0.000 1.181 204 H CA -0.932 55.151 56.048 0.059 0.000 1.146 204 H CB 2.349 32.123 29.762 0.020 0.000 1.839 204 H HN 0.349 nan 8.280 nan 0.000 0.557 205 L N 2.402 123.660 121.223 0.058 0.000 2.376 205 L HA 0.616 4.959 4.340 0.004 0.000 0.275 205 L C -1.311 175.559 176.870 0.000 0.000 0.987 205 L CA -0.298 54.428 54.840 -0.189 0.000 0.828 205 L CB 1.021 42.873 42.059 -0.345 0.000 1.249 205 L HN 0.680 nan 8.230 nan 0.000 0.409 206 I N 2.659 123.233 120.570 0.008 0.000 3.021 206 I HA 0.398 4.570 4.170 0.004 0.000 0.305 206 I C -0.847 175.136 176.117 -0.224 0.000 1.434 206 I CA -0.859 60.438 61.300 -0.005 0.000 0.969 206 I CB 1.864 39.834 38.000 -0.051 0.000 1.328 206 I HN 0.590 nan 8.210 nan 0.000 0.486 207 R N 2.874 123.066 120.500 -0.513 0.000 2.449 207 R HA 0.030 4.373 4.340 0.004 0.000 0.296 207 R C 0.275 176.419 176.300 -0.259 0.000 1.047 207 R CA 0.292 56.016 56.100 -0.628 0.000 1.018 207 R CB 0.342 30.287 30.300 -0.592 0.000 0.962 207 R HN 0.608 nan 8.270 nan 0.000 0.428 208 Y N 4.210 124.362 120.300 -0.245 0.000 2.102 208 Y HA -0.378 4.174 4.550 0.004 0.000 0.280 208 Y C 2.175 177.998 175.900 -0.128 0.000 1.178 208 Y CA 2.120 60.138 58.100 -0.136 0.000 1.146 208 Y CB -0.010 38.401 38.460 -0.082 0.000 0.968 208 Y HN 0.570 nan 8.280 nan 0.000 0.504 209 K N -0.768 119.538 120.400 -0.157 0.000 2.113 209 K HA -0.201 4.121 4.320 0.004 0.000 0.208 209 K C 1.865 178.297 176.600 -0.280 0.000 1.047 209 K CA 2.019 58.177 56.287 -0.214 0.000 0.928 209 K CB -0.308 32.135 32.500 -0.095 0.000 0.716 209 K HN 0.386 nan 8.250 nan 0.000 0.446 210 T N 0.928 115.328 114.554 -0.257 0.000 2.867 210 T HA -0.104 4.248 4.350 0.004 0.000 0.268 210 T C 1.417 175.970 174.700 -0.246 0.000 1.057 210 T CA 1.510 63.474 62.100 -0.227 0.000 1.136 210 T CB -0.101 68.641 68.868 -0.210 0.000 0.874 210 T HN 0.462 nan 8.240 nan 0.000 0.466 211 I N -1.086 119.298 120.570 -0.311 0.000 3.974 211 I HA 0.636 4.808 4.170 0.004 0.000 0.334 211 I C 1.892 177.784 176.117 -0.375 0.000 1.437 211 I CA -0.759 60.370 61.300 -0.286 0.000 1.113 211 I CB -0.649 37.220 38.000 -0.217 0.000 1.063 211 I HN -0.043 nan 8.210 nan 0.000 0.400 212 A N 2.213 124.676 122.820 -0.596 0.000 1.892 212 A HA -0.063 4.260 4.320 0.004 0.000 0.218 212 A C 0.228 177.655 177.584 -0.261 0.000 1.188 212 A CA 2.118 53.757 52.037 -0.664 0.000 0.631 212 A CB -2.035 16.557 19.000 -0.680 0.000 0.822 212 A HN 0.426 nan 8.150 nan 0.000 0.447 213 P HA -0.121 nan 4.420 nan 0.000 0.218 213 P C 1.254 178.503 177.300 -0.086 0.000 1.148 213 P CA 0.857 63.891 63.100 -0.110 0.000 0.822 213 P CB -0.137 31.501 31.700 -0.103 0.000 0.784 214 L N -1.918 119.240 121.223 -0.107 0.000 2.291 214 L HA -0.073 4.270 4.340 0.004 0.000 0.214 214 L C 2.201 179.045 176.870 -0.043 0.000 1.120 214 L CA 0.823 55.618 54.840 -0.074 0.000 0.799 214 L CB -0.805 41.199 42.059 -0.091 0.000 0.925 214 L HN -0.114 nan 8.230 nan 0.000 0.446 215 V N 0.263 120.151 119.914 -0.043 0.000 2.323 215 V HA -0.180 3.942 4.120 0.004 0.000 0.244 215 V C 2.778 178.894 176.094 0.037 0.000 1.041 215 V CA 1.694 64.008 62.300 0.024 0.000 1.025 215 V CB -0.610 31.268 31.823 0.091 0.000 0.656 215 V HN 0.441 nan 8.190 nan 0.000 0.451 216 A N 0.696 123.529 122.820 0.022 0.000 1.933 216 A HA -0.191 4.131 4.320 0.004 0.000 0.218 216 A C 2.464 180.059 177.584 0.018 0.000 1.175 216 A CA 2.202 54.257 52.037 0.030 0.000 0.628 216 A CB -0.621 18.390 19.000 0.018 0.000 0.814 216 A HN 0.677 nan 8.150 nan 0.000 0.444 217 S N -2.193 113.508 115.700 0.002 0.000 2.527 217 S HA 0.356 4.828 4.470 0.004 0.000 0.222 217 S C 1.469 176.072 174.600 0.006 0.000 0.985 217 S CA 1.160 59.360 58.200 -0.000 0.000 0.921 217 S CB -0.192 63.001 63.200 -0.013 0.000 0.772 217 S HN 1.941 nan 8.310 nan 0.000 0.529 218 G N 0.553 109.360 108.800 0.011 0.000 2.157 218 G HA2 -0.203 3.759 3.960 0.004 0.000 0.248 218 G HA3 -0.203 3.759 3.960 0.004 0.000 0.248 218 G C 0.925 175.831 174.900 0.009 0.000 0.979 218 G CA 0.126 45.236 45.100 0.016 0.000 0.650 218 G HN 1.182 nan 8.290 nan 0.000 0.529 219 A N -0.923 121.895 122.820 -0.003 0.000 2.015 219 A HA 0.510 4.832 4.320 0.004 0.000 0.219 219 A C 1.489 179.069 177.584 -0.007 0.000 1.163 219 A CA 2.451 54.482 52.037 -0.010 0.000 0.646 219 A CB -0.214 18.771 19.000 -0.026 0.000 0.806 219 A HN 2.045 nan 8.150 nan 0.000 0.448 220 V N -3.801 116.112 119.914 -0.002 0.000 3.078 220 V HA 0.660 4.782 4.120 0.004 0.000 0.311 220 V C -1.025 175.089 176.094 0.033 0.000 1.138 220 V CA -0.983 61.323 62.300 0.009 0.000 1.007 220 V CB 1.759 33.576 31.823 -0.010 0.000 1.045 220 V HN 0.307 nan 8.190 nan 0.000 0.432 221 Q N 2.056 121.885 119.800 0.048 0.000 2.337 221 Q HA 0.611 4.954 4.340 0.004 0.000 0.270 221 Q C -1.544 174.501 176.000 0.074 0.000 1.043 221 Q CA -0.811 55.032 55.803 0.068 0.000 0.794 221 Q CB 2.283 31.060 28.738 0.065 0.000 1.281 221 Q HN 0.918 nan 8.270 nan 0.000 0.446 222 L N 5.210 126.499 121.223 0.109 0.000 2.439 222 L HA 0.418 4.760 4.340 0.004 0.000 0.269 222 L C 0.462 177.341 176.870 0.015 0.000 1.179 222 L CA -0.147 54.749 54.840 0.093 0.000 0.828 222 L CB 0.284 42.472 42.059 0.216 0.000 1.106 222 L HN 0.623 nan 8.230 nan 0.000 0.467 223 I N 0.000 120.420 120.570 -0.251 0.000 2.984 223 I HA 0.000 4.172 4.170 0.004 0.000 0.288 223 I CA 0.000 61.067 61.300 -0.389 0.000 1.566 223 I CB 0.000 37.906 38.000 -0.157 0.000 1.214 223 I HN 0.000 nan 8.210 nan 0.000 0.494