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 2eho_1_A DATA FIRST_RESID 21 DATA SEQUENCE LTPAELIERL EQAWXNEKFA PELLESKPEI VECVXEQLEH XEENLRXXXX DATA SEQUENCE EDLKVSIHQX EXERIRYVLS SYLRCRLXKI EKFFPHVLEK EKTRPEGEPS DATA SEQUENCE SLSPEELAFA REFXANTESY LKNVALKHXP PNLQKVDLFR AVPKPDLDSY DATA SEQUENCE VFLRXXXXXX XXXXXXXXXX XXXXXXXXXX XSQHLIRYKT IA 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 0.000 176.857 176.870 -0.022 0.000 1.165 21 L CA 0.000 54.831 54.840 -0.015 0.000 0.813 21 L CB 0.000 42.051 42.059 -0.014 0.000 0.961 22 T N -2.473 112.069 114.554 -0.021 0.000 2.889 22 T HA 0.498 4.848 4.350 -0.000 0.000 0.291 22 T C -1.974 172.707 174.700 -0.031 0.000 0.995 22 T CA -1.222 60.862 62.100 -0.026 0.000 1.092 22 T CB 1.353 70.209 68.868 -0.021 0.000 0.954 22 T HN 0.484 nan 8.240 nan 0.000 0.506 23 P HA -0.199 nan 4.420 nan 0.000 0.217 23 P C 1.758 179.040 177.300 -0.031 0.000 1.162 23 P CA 2.119 65.192 63.100 -0.044 0.000 0.901 23 P CB -0.285 31.383 31.700 -0.054 0.000 0.793 24 A N -0.310 122.495 122.820 -0.024 0.000 1.884 24 A HA -0.314 4.006 4.320 -0.000 0.000 0.219 24 A C 2.144 179.718 177.584 -0.018 0.000 1.197 24 A CA 2.337 54.364 52.037 -0.017 0.000 0.637 24 A CB -1.416 17.576 19.000 -0.013 0.000 0.827 24 A HN 0.245 nan 8.150 nan 0.000 0.450 25 E N -0.830 119.359 120.200 -0.018 0.000 2.017 25 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 25 E C 1.981 178.569 176.600 -0.021 0.000 0.997 25 E CA 1.098 57.488 56.400 -0.017 0.000 0.804 25 E CB -0.399 29.291 29.700 -0.015 0.000 0.757 25 E HN 0.461 nan 8.360 nan 0.000 0.448 26 L N 1.808 123.016 121.223 -0.025 0.000 1.957 26 L HA -0.282 4.058 4.340 -0.000 0.000 0.228 26 L C 2.135 178.984 176.870 -0.036 0.000 1.086 26 L CA 1.855 56.677 54.840 -0.030 0.000 0.796 26 L CB -0.831 41.209 42.059 -0.032 0.000 0.900 26 L HN 0.161 nan 8.230 nan 0.000 0.439 27 I N 0.025 120.572 120.570 -0.038 0.000 2.113 27 I HA -0.379 3.791 4.170 -0.000 0.000 0.242 27 I C 2.624 178.719 176.117 -0.037 0.000 1.057 27 I CA 2.136 63.410 61.300 -0.045 0.000 1.314 27 I CB -1.580 36.397 38.000 -0.038 0.000 1.022 27 I HN 0.640 nan 8.210 nan 0.000 0.408 28 E N 0.893 121.080 120.200 -0.022 0.000 2.147 28 E HA -0.303 4.047 4.350 -0.000 0.000 0.199 28 E C 2.389 178.985 176.600 -0.008 0.000 1.005 28 E CA 1.849 58.245 56.400 -0.008 0.000 0.810 28 E CB -0.051 29.645 29.700 -0.006 0.000 0.736 28 E HN 0.384 nan 8.360 nan 0.000 0.460 29 R N -0.021 120.466 120.500 -0.022 0.000 2.066 29 R HA -0.136 4.204 4.340 -0.000 0.000 0.232 29 R C 2.598 178.869 176.300 -0.049 0.000 1.131 29 R CA 1.186 57.269 56.100 -0.028 0.000 0.955 29 R CB -0.424 29.858 30.300 -0.031 0.000 0.851 29 R HN 0.225 nan 8.270 nan 0.000 0.432 30 L N 1.653 122.831 121.223 -0.076 0.000 2.043 30 L HA -0.196 4.144 4.340 -0.000 0.000 0.212 30 L C 1.468 178.294 176.870 -0.072 0.000 1.075 30 L CA 1.946 56.699 54.840 -0.144 0.000 0.752 30 L CB -0.367 41.602 42.059 -0.150 0.000 0.891 30 L HN 0.285 nan 8.230 nan 0.000 0.432 31 E N -1.430 118.778 120.200 0.013 0.000 2.409 31 E HA -0.194 4.156 4.350 -0.000 0.000 0.198 31 E C 1.879 178.617 176.600 0.230 0.000 1.024 31 E CA 0.328 56.846 56.400 0.197 0.000 0.861 31 E CB 0.034 29.824 29.700 0.151 0.000 0.788 31 E HN 0.573 nan 8.360 nan 0.000 0.521 32 Q N 0.061 119.910 119.800 0.082 0.000 2.159 32 Q HA 0.082 4.422 4.340 -0.000 0.000 0.194 32 Q C 2.193 178.207 176.000 0.023 0.000 0.968 32 Q CA 1.000 56.826 55.803 0.039 0.000 0.837 32 Q CB -0.209 28.531 28.738 0.002 0.000 0.920 32 Q HN 0.231 nan 8.270 nan 0.000 0.485 33 A N 0.148 122.944 122.820 -0.039 0.000 2.076 33 A HA -0.132 4.188 4.320 -0.000 0.000 0.220 33 A C 0.957 178.493 177.584 -0.080 0.000 1.160 33 A CA 0.537 52.525 52.037 -0.082 0.000 0.653 33 A CB -0.582 18.290 19.000 -0.212 0.000 0.801 33 A HN 0.430 nan 8.150 nan 0.000 0.455 37 E N 2.139 122.432 120.200 0.155 0.000 2.463 37 E HA -0.053 4.297 4.350 -0.000 0.000 0.201 37 E C 1.358 178.013 176.600 0.091 0.000 1.045 37 E CA 0.969 57.466 56.400 0.162 0.000 0.872 37 E CB 0.237 30.110 29.700 0.289 0.000 0.797 37 E HN 0.177 nan 8.360 nan 0.000 0.538 38 K N -1.347 119.099 120.400 0.077 0.000 2.353 38 K HA 0.066 4.386 4.320 -0.000 0.000 0.195 38 K C 0.261 176.876 176.600 0.025 0.000 1.031 38 K CA 0.103 56.394 56.287 0.006 0.000 1.079 38 K CB 0.316 32.730 32.500 -0.144 0.000 0.857 38 K HN 0.083 nan 8.250 nan 0.000 0.535 39 F N 0.205 120.130 119.950 -0.041 0.000 2.746 39 F HA 0.389 4.916 4.527 -0.000 0.000 0.313 39 F C 0.413 176.218 175.800 0.008 0.000 1.095 39 F CA -0.602 57.404 58.000 0.008 0.000 1.224 39 F CB 0.778 39.800 39.000 0.037 0.000 1.060 39 F HN -0.117 nan 8.300 nan 0.000 0.584 40 A N 2.365 125.274 122.820 0.148 0.000 2.302 40 A HA 0.409 4.729 4.320 -0.000 0.000 0.295 40 A C -1.612 175.871 177.584 -0.168 0.000 1.235 40 A CA -1.177 50.859 52.037 -0.002 0.000 0.876 40 A CB -0.183 18.887 19.000 0.117 0.000 1.133 40 A HN 0.005 nan 8.150 nan 0.000 0.533 41 P HA -0.053 nan 4.420 nan 0.000 0.251 41 P C -0.183 176.991 177.300 -0.210 0.000 1.251 41 P CA 0.820 63.769 63.100 -0.252 0.000 0.763 41 P CB -0.243 31.283 31.700 -0.291 0.000 1.067 42 E N -0.858 119.210 120.200 -0.219 0.000 2.356 42 E HA 0.269 4.619 4.350 -0.000 0.000 0.275 42 E C -0.851 175.725 176.600 -0.039 0.000 0.904 42 E CA -1.416 54.891 56.400 -0.155 0.000 0.757 42 E CB 0.918 30.492 29.700 -0.210 0.000 1.232 42 E HN -0.266 nan 8.360 nan 0.000 0.442 43 L N 3.442 124.664 121.223 -0.001 0.000 3.036 43 L HA -0.005 4.335 4.340 -0.000 0.000 0.304 43 L C -0.642 176.249 176.870 0.036 0.000 1.203 43 L CA 0.350 55.209 54.840 0.032 0.000 1.194 43 L CB -1.025 41.063 42.059 0.047 0.000 1.517 43 L HN 0.566 nan 8.230 nan 0.000 0.423 44 L N 2.709 123.966 121.223 0.055 0.000 2.453 44 L HA -0.088 4.252 4.340 -0.000 0.000 0.283 44 L C 1.035 177.951 176.870 0.077 0.000 1.284 44 L CA 0.541 55.429 54.840 0.080 0.000 0.822 44 L CB -0.165 41.962 42.059 0.112 0.000 1.081 44 L HN 0.566 nan 8.230 nan 0.000 0.562 45 E N -0.327 119.922 120.200 0.080 0.000 2.414 45 E HA 0.054 4.404 4.350 -0.000 0.000 0.263 45 E C -0.101 176.553 176.600 0.090 0.000 1.000 45 E CA -0.102 56.341 56.400 0.073 0.000 0.914 45 E CB 0.278 30.016 29.700 0.064 0.000 0.948 45 E HN 0.452 nan 8.360 nan 0.000 0.444 46 S N 2.230 117.975 115.700 0.075 0.000 2.531 46 S HA 0.024 4.494 4.470 -0.000 0.000 0.279 46 S C -0.094 174.565 174.600 0.098 0.000 1.305 46 S CA -0.497 57.754 58.200 0.084 0.000 1.058 46 S CB 0.236 63.471 63.200 0.059 0.000 0.899 46 S HN 0.288 nan 8.310 nan 0.000 0.493 47 K N 6.288 126.773 120.400 0.141 0.000 3.082 47 K HA 0.246 4.566 4.320 -0.000 0.000 0.203 47 K C -1.996 174.672 176.600 0.113 0.000 1.177 47 K CA -1.803 54.555 56.287 0.118 0.000 1.041 47 K CB 0.777 33.353 32.500 0.126 0.000 1.312 47 K HN 0.519 nan 8.250 nan 0.000 0.526 48 P HA -0.160 nan 4.420 nan 0.000 0.231 48 P C 0.387 177.720 177.300 0.055 0.000 1.154 48 P CA 1.107 64.249 63.100 0.069 0.000 0.762 48 P CB 0.629 32.360 31.700 0.051 0.000 0.790 49 E N 0.409 120.639 120.200 0.050 0.000 2.035 49 E HA 0.033 4.383 4.350 -0.000 0.000 0.191 49 E C 2.339 178.956 176.600 0.028 0.000 0.966 49 E CA 0.435 56.855 56.400 0.032 0.000 0.823 49 E CB -1.149 28.566 29.700 0.024 0.000 0.791 49 E HN 0.253 nan 8.360 nan 0.000 0.459 50 I N 1.423 122.006 120.570 0.023 0.000 2.290 50 I HA -0.295 3.875 4.170 -0.000 0.000 0.253 50 I C 2.316 178.441 176.117 0.013 0.000 1.112 50 I CA 0.982 62.283 61.300 0.000 0.000 1.377 50 I CB -0.456 37.526 38.000 -0.030 0.000 1.060 50 I HN -0.070 nan 8.210 nan 0.000 0.428 51 V N 1.398 121.348 119.914 0.059 0.000 2.255 51 V HA -0.230 3.890 4.120 -0.000 0.000 0.243 51 V C 2.500 178.623 176.094 0.048 0.000 1.038 51 V CA 2.193 64.544 62.300 0.085 0.000 1.008 51 V CB -0.805 31.105 31.823 0.145 0.000 0.645 51 V HN 0.576 nan 8.190 nan 0.000 0.449 52 E N -0.685 119.539 120.200 0.040 0.000 2.204 52 E HA -0.210 4.140 4.350 -0.000 0.000 0.194 52 E C 2.207 178.819 176.600 0.019 0.000 0.989 52 E CA 1.637 58.053 56.400 0.027 0.000 0.824 52 E CB -0.619 29.096 29.700 0.025 0.000 0.756 52 E HN 0.564 nan 8.360 nan 0.000 0.477 53 C N 1.685 120.993 119.300 0.014 0.000 2.508 53 C HA -0.003 4.457 4.460 -0.000 0.000 0.280 53 C C 1.862 176.850 174.990 -0.002 0.000 1.262 53 C CA 0.325 59.345 59.018 0.004 0.000 1.706 53 C CB -0.684 27.054 27.740 -0.003 0.000 2.078 53 C HN 0.471 nan 8.230 nan 0.000 0.480 57 Q N 1.481 121.289 119.800 0.013 0.000 2.096 57 Q HA -0.025 4.315 4.340 -0.000 0.000 0.204 57 Q C 2.111 178.131 176.000 0.033 0.000 0.982 57 Q CA 1.950 57.745 55.803 -0.014 0.000 0.850 57 Q CB -0.146 28.561 28.738 -0.052 0.000 0.901 57 Q HN 0.442 nan 8.270 nan 0.000 0.422 58 L N 0.250 121.490 121.223 0.028 0.000 1.961 58 L HA -0.244 4.096 4.340 -0.000 0.000 0.210 58 L C 2.457 179.359 176.870 0.054 0.000 1.072 58 L CA 2.034 56.895 54.840 0.034 0.000 0.749 58 L CB -0.924 41.146 42.059 0.017 0.000 0.889 58 L HN 0.453 nan 8.230 nan 0.000 0.432 59 E N -0.775 119.453 120.200 0.047 0.000 2.147 59 E HA -0.282 4.068 4.350 -0.000 0.000 0.199 59 E C 1.322 177.953 176.600 0.052 0.000 1.005 59 E CA 0.996 57.419 56.400 0.037 0.000 0.810 59 E CB -0.652 29.065 29.700 0.028 0.000 0.736 59 E HN 0.480 nan 8.360 nan 0.000 0.460 63 E N 1.327 121.490 120.200 -0.060 0.000 2.011 63 E HA -0.058 4.292 4.350 -0.000 0.000 0.191 63 E C 1.307 177.850 176.600 -0.094 0.000 0.979 63 E CA 1.210 57.556 56.400 -0.089 0.000 0.822 63 E CB -0.182 29.431 29.700 -0.145 0.000 0.782 63 E HN 0.274 nan 8.360 nan 0.000 0.459 64 N N 0.381 119.002 118.700 -0.132 0.000 2.322 64 N HA -0.194 4.546 4.740 -0.000 0.000 0.189 64 N C 1.756 177.217 175.510 -0.083 0.000 1.012 64 N CA 0.379 53.361 53.050 -0.113 0.000 0.880 64 N CB -0.040 38.374 38.487 -0.121 0.000 0.967 64 N HN 0.131 nan 8.380 nan 0.000 0.439 65 L N 0.339 121.519 121.223 -0.071 0.000 2.131 65 L HA 0.097 4.437 4.340 -0.000 0.000 0.206 65 L C 0.850 177.706 176.870 -0.023 0.000 1.087 65 L CA 1.396 56.211 54.840 -0.042 0.000 0.767 65 L CB 0.031 42.076 42.059 -0.023 0.000 0.917 65 L HN 0.042 nan 8.230 nan 0.000 0.441 72 D N 1.324 121.736 120.400 0.020 0.000 2.587 72 D HA -0.289 4.351 4.640 -0.000 0.000 0.487 72 D C 1.946 178.257 176.300 0.019 0.000 0.974 72 D CA 3.466 57.477 54.000 0.017 0.000 1.412 72 D CB -0.414 40.392 40.800 0.010 0.000 1.100 72 D HN 0.163 nan 8.370 nan 0.000 0.439 73 L N 0.739 121.968 121.223 0.011 0.000 2.051 73 L HA -0.234 4.106 4.340 -0.000 0.000 0.214 73 L C 2.032 178.904 176.870 0.003 0.000 1.076 73 L CA 2.107 56.948 54.840 0.003 0.000 0.758 73 L CB -0.554 41.502 42.059 -0.004 0.000 0.890 73 L HN 0.122 nan 8.230 nan 0.000 0.433 74 K N -1.164 119.247 120.400 0.018 0.000 1.991 74 K HA -0.173 4.147 4.320 -0.000 0.000 0.212 74 K C 1.935 178.591 176.600 0.095 0.000 1.049 74 K CA 2.134 58.442 56.287 0.036 0.000 0.932 74 K CB -0.286 32.257 32.500 0.072 0.000 0.717 74 K HN 0.271 nan 8.250 nan 0.000 0.441 75 V N 0.856 120.837 119.914 0.112 0.000 2.231 75 V HA -0.319 3.801 4.120 -0.000 0.000 0.248 75 V C 2.440 178.595 176.094 0.103 0.000 1.054 75 V CA 2.285 64.664 62.300 0.133 0.000 1.015 75 V CB -0.842 31.023 31.823 0.069 0.000 0.638 75 V HN 0.586 nan 8.190 nan 0.000 0.444 76 S N -0.192 115.538 115.700 0.048 0.000 2.381 76 S HA -0.247 4.223 4.470 -0.000 0.000 0.230 76 S C 1.935 176.541 174.600 0.009 0.000 1.052 76 S CA 2.146 60.361 58.200 0.025 0.000 1.068 76 S CB -0.412 62.793 63.200 0.008 0.000 0.918 76 S HN 0.406 nan 8.310 nan 0.000 0.448 77 I N 1.446 121.999 120.570 -0.028 0.000 2.361 77 I HA -0.112 4.058 4.170 -0.000 0.000 0.251 77 I C 2.355 178.406 176.117 -0.109 0.000 1.133 77 I CA 1.473 62.716 61.300 -0.095 0.000 1.413 77 I CB -1.718 36.179 38.000 -0.172 0.000 1.073 77 I HN 0.477 nan 8.210 nan 0.000 0.424 78 H N 0.823 119.894 119.070 0.002 0.000 2.395 78 H HA 0.053 4.609 4.556 -0.000 0.000 0.299 78 H C 1.153 176.484 175.328 0.004 0.000 1.070 78 H CA 0.431 56.482 56.048 0.005 0.000 1.356 78 H CB 0.162 29.931 29.762 0.011 0.000 1.401 78 H HN 0.471 nan 8.280 nan 0.000 0.524 84 R N 0.798 121.310 120.500 0.021 0.000 2.090 84 R HA 0.185 4.525 4.340 -0.000 0.000 0.219 84 R C 2.031 178.336 176.300 0.010 0.000 1.100 84 R CA 0.548 56.663 56.100 0.026 0.000 0.991 84 R CB 0.133 30.425 30.300 -0.014 0.000 0.893 84 R HN 0.001 nan 8.270 nan 0.000 0.443 85 I N 1.515 122.076 120.570 -0.015 0.000 2.208 85 I HA -0.238 3.932 4.170 -0.000 0.000 0.245 85 I C 2.328 178.411 176.117 -0.058 0.000 1.097 85 I CA 1.524 62.796 61.300 -0.046 0.000 1.363 85 I CB -0.837 37.148 38.000 -0.024 0.000 1.051 85 I HN 0.166 nan 8.210 nan 0.000 0.413 86 R N -0.368 120.122 120.500 -0.018 0.000 2.070 86 R HA -0.229 4.111 4.340 -0.000 0.000 0.232 86 R C 2.422 178.692 176.300 -0.049 0.000 1.138 86 R CA 1.704 57.792 56.100 -0.020 0.000 0.936 86 R CB -0.784 29.524 30.300 0.012 0.000 0.839 86 R HN 0.258 nan 8.270 nan 0.000 0.429 87 Y N 1.418 121.658 120.300 -0.100 0.000 2.062 87 Y HA -0.356 4.194 4.550 -0.000 0.000 0.273 87 Y C 1.995 177.769 175.900 -0.211 0.000 1.206 87 Y CA 1.955 59.985 58.100 -0.117 0.000 1.125 87 Y CB -0.548 37.842 38.460 -0.116 0.000 0.951 87 Y HN -0.168 nan 8.280 nan 0.000 0.501 88 V N -0.060 119.514 119.914 -0.566 0.000 2.307 88 V HA -0.262 3.858 4.120 -0.000 0.000 0.245 88 V C 2.387 178.133 176.094 -0.579 0.000 1.045 88 V CA 1.615 63.320 62.300 -0.992 0.000 1.024 88 V CB -1.043 30.218 31.823 -0.937 0.000 0.651 88 V HN 0.509 nan 8.190 nan 0.000 0.449 89 L N 0.235 121.289 121.223 -0.281 0.000 2.013 89 L HA -0.184 4.156 4.340 -0.000 0.000 0.212 89 L C 2.480 179.352 176.870 0.003 0.000 1.073 89 L CA 2.388 57.192 54.840 -0.060 0.000 0.753 89 L CB -0.715 41.322 42.059 -0.038 0.000 0.890 89 L HN 0.292 nan 8.230 nan 0.000 0.432 90 S N -1.165 114.469 115.700 -0.109 0.000 2.335 90 S HA -0.207 4.263 4.470 -0.000 0.000 0.216 90 S C 2.046 176.596 174.600 -0.083 0.000 1.032 90 S CA 1.404 59.549 58.200 -0.092 0.000 1.000 90 S CB -0.628 62.511 63.200 -0.102 0.000 0.928 90 S HN 0.637 nan 8.310 nan 0.000 0.434 91 S N 0.189 115.756 115.700 -0.221 0.000 2.413 91 S HA -0.228 4.242 4.470 -0.000 0.000 0.237 91 S C 1.641 176.403 174.600 0.270 0.000 1.044 91 S CA 1.632 59.806 58.200 -0.043 0.000 1.024 91 S CB -0.531 62.559 63.200 -0.184 0.000 0.829 91 S HN 0.582 nan 8.310 nan 0.000 0.475 92 Y N 2.047 122.444 120.300 0.162 0.000 2.090 92 Y HA 0.003 4.553 4.550 -0.000 0.000 0.274 92 Y C 1.985 177.946 175.900 0.102 0.000 1.110 92 Y CA 1.808 60.084 58.100 0.292 0.000 1.092 92 Y CB -0.964 37.630 38.460 0.223 0.000 0.992 92 Y HN 0.236 nan 8.280 nan 0.000 0.479 93 L N 0.176 121.263 121.223 -0.227 0.000 2.127 93 L HA -0.249 4.091 4.340 -0.000 0.000 0.211 93 L C 2.665 179.407 176.870 -0.214 0.000 1.089 93 L CA 1.833 56.465 54.840 -0.346 0.000 0.757 93 L CB -0.697 41.238 42.059 -0.207 0.000 0.899 93 L HN 0.210 nan 8.230 nan 0.000 0.434 94 R N -0.564 119.867 120.500 -0.116 0.000 2.152 94 R HA -0.187 4.153 4.340 -0.000 0.000 0.232 94 R C 2.504 178.758 176.300 -0.076 0.000 1.117 94 R CA 1.577 57.624 56.100 -0.088 0.000 0.981 94 R CB -0.356 29.918 30.300 -0.043 0.000 0.870 94 R HN 0.445 nan 8.270 nan 0.000 0.451 95 C N 0.018 119.284 119.300 -0.058 0.000 2.467 95 C HA 0.109 4.569 4.460 -0.000 0.000 0.279 95 C C 2.466 177.407 174.990 -0.083 0.000 1.347 95 C CA 0.304 59.295 59.018 -0.044 0.000 1.748 95 C CB -0.618 27.128 27.740 0.009 0.000 1.977 95 C HN 0.469 nan 8.230 nan 0.000 0.501 96 R N 0.395 120.804 120.500 -0.153 0.000 2.066 96 R HA 0.048 4.388 4.340 -0.000 0.000 0.232 96 R C 1.142 177.379 176.300 -0.105 0.000 1.131 96 R CA 0.724 56.735 56.100 -0.147 0.000 0.955 96 R CB -0.522 29.628 30.300 -0.250 0.000 0.851 96 R HN 0.455 nan 8.270 nan 0.000 0.432 100 I N 0.753 121.329 120.570 0.010 0.000 2.163 100 I HA -0.182 3.988 4.170 -0.000 0.000 0.243 100 I C 1.634 177.696 176.117 -0.092 0.000 1.085 100 I CA 1.729 63.044 61.300 0.024 0.000 1.347 100 I CB -0.277 37.744 38.000 0.035 0.000 1.044 100 I HN 0.182 nan 8.210 nan 0.000 0.408 101 E N 1.351 121.368 120.200 -0.305 0.000 2.110 101 E HA -0.228 4.122 4.350 -0.000 0.000 0.193 101 E C 2.115 178.536 176.600 -0.298 0.000 0.988 101 E CA 1.219 57.225 56.400 -0.657 0.000 0.804 101 E CB -0.161 29.088 29.700 -0.752 0.000 0.745 101 E HN 0.506 nan 8.360 nan 0.000 0.458 102 K N -0.122 120.065 120.400 -0.354 0.000 2.442 102 K HA -0.087 4.233 4.320 -0.000 0.000 0.198 102 K C -0.073 176.043 176.600 -0.806 0.000 1.042 102 K CA 0.752 56.681 56.287 -0.597 0.000 0.958 102 K CB 0.242 32.219 32.500 -0.872 0.000 0.766 102 K HN 0.051 nan 8.250 nan 0.000 0.474 103 F N -0.448 119.481 119.950 -0.035 0.000 2.739 103 F HA 0.118 4.645 4.527 -0.000 0.000 0.366 103 F C 0.519 176.232 175.800 -0.146 0.000 1.279 103 F CA -1.272 56.611 58.000 -0.195 0.000 1.151 103 F CB -0.321 38.547 39.000 -0.219 0.000 1.132 103 F HN -0.096 nan 8.300 nan 0.000 0.511 104 F N 1.416 121.334 119.950 -0.055 0.000 2.176 104 F HA -0.095 4.432 4.527 -0.000 0.000 0.301 104 F C -1.019 174.780 175.800 -0.001 0.000 1.071 104 F CA 0.953 58.952 58.000 -0.002 0.000 1.289 104 F CB -2.605 36.488 39.000 0.154 0.000 1.028 104 F HN -0.029 nan 8.300 nan 0.000 0.494 105 P HA -0.133 nan 4.420 nan 0.000 0.216 105 P C 0.780 177.773 177.300 -0.511 0.000 1.156 105 P CA 1.806 64.494 63.100 -0.688 0.000 0.855 105 P CB -0.482 30.669 31.700 -0.914 0.000 0.786 106 H N -0.994 117.737 119.070 -0.565 0.000 2.572 106 H HA 0.143 4.699 4.556 -0.000 0.000 0.278 106 H C 1.113 176.367 175.328 -0.123 0.000 1.050 106 H CA -0.552 55.281 56.048 -0.358 0.000 1.168 106 H CB 0.091 29.694 29.762 -0.266 0.000 1.316 106 H HN 0.025 nan 8.280 nan 0.000 0.610 107 V N -0.473 119.464 119.914 0.038 0.000 3.102 107 V HA -0.104 4.016 4.120 -0.000 0.000 0.225 107 V C 2.040 178.191 176.094 0.095 0.000 1.301 107 V CA 0.019 62.364 62.300 0.075 0.000 1.308 107 V CB -0.003 31.874 31.823 0.089 0.000 1.129 107 V HN 0.275 nan 8.190 nan 0.000 0.502 108 L N 0.952 122.236 121.223 0.102 0.000 2.263 108 L HA -0.189 4.151 4.340 -0.000 0.000 0.216 108 L C 2.472 179.432 176.870 0.149 0.000 1.111 108 L CA 2.028 56.946 54.840 0.129 0.000 0.773 108 L CB -0.070 42.078 42.059 0.149 0.000 0.906 108 L HN 0.524 nan 8.230 nan 0.000 0.439 109 E N -0.205 120.112 120.200 0.194 0.000 2.228 109 E HA -0.137 4.213 4.350 -0.000 0.000 0.197 109 E C 1.959 178.661 176.600 0.171 0.000 0.909 109 E CA 0.065 56.607 56.400 0.236 0.000 0.911 109 E CB 0.073 30.072 29.700 0.497 0.000 0.887 109 E HN 0.072 nan 8.360 nan 0.000 0.481 110 K N 1.589 122.087 120.400 0.165 0.000 2.242 110 K HA -0.239 4.081 4.320 -0.000 0.000 0.206 110 K C 1.822 178.468 176.600 0.077 0.000 1.045 110 K CA 1.742 58.093 56.287 0.107 0.000 0.930 110 K CB -0.125 32.422 32.500 0.080 0.000 0.726 110 K HN 0.340 nan 8.250 nan 0.000 0.462 111 E N 0.483 120.730 120.200 0.079 0.000 2.021 111 E HA -0.137 4.213 4.350 -0.000 0.000 0.189 111 E C 1.727 178.360 176.600 0.056 0.000 0.980 111 E CA 0.890 57.327 56.400 0.063 0.000 0.803 111 E CB 0.068 29.807 29.700 0.065 0.000 0.766 111 E HN 0.227 nan 8.360 nan 0.000 0.449 112 K N -0.319 120.119 120.400 0.062 0.000 2.160 112 K HA -0.130 4.190 4.320 -0.000 0.000 0.206 112 K C 1.699 178.321 176.600 0.036 0.000 1.047 112 K CA 1.493 57.809 56.287 0.048 0.000 0.930 112 K CB -0.220 32.311 32.500 0.051 0.000 0.720 112 K HN 0.061 nan 8.250 nan 0.000 0.450 113 T N 1.239 115.819 114.554 0.043 0.000 3.251 113 T HA 0.067 4.417 4.350 -0.000 0.000 0.259 113 T C -0.410 174.307 174.700 0.027 0.000 0.998 113 T CA -0.659 61.458 62.100 0.029 0.000 0.905 113 T CB -0.176 68.710 68.868 0.031 0.000 1.067 113 T HN 0.227 nan 8.240 nan 0.000 0.569 114 R N 1.349 121.867 120.500 0.029 0.000 2.445 114 R HA 0.574 4.914 4.340 -0.000 0.000 0.308 114 R C -2.779 173.533 176.300 0.020 0.000 0.961 114 R CA -1.921 54.194 56.100 0.025 0.000 0.862 114 R CB 0.596 30.914 30.300 0.031 0.000 1.144 114 R HN 0.011 nan 8.270 nan 0.000 0.447 115 P HA -0.055 nan 4.420 nan 0.000 0.260 115 P C 0.029 177.338 177.300 0.014 0.000 1.207 115 P CA 0.189 63.296 63.100 0.012 0.000 0.780 115 P CB 1.225 32.930 31.700 0.009 0.000 0.789 116 E N 4.688 124.897 120.200 0.014 0.000 2.332 116 E HA -0.246 4.104 4.350 -0.000 0.000 0.223 116 E C 1.915 178.523 176.600 0.014 0.000 1.095 116 E CA 2.482 58.891 56.400 0.015 0.000 0.897 116 E CB -1.112 28.596 29.700 0.013 0.000 0.763 116 E HN 0.641 nan 8.360 nan 0.000 0.464 117 G N -0.119 108.688 108.800 0.012 0.000 2.776 117 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.209 117 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.209 117 G C 0.275 175.182 174.900 0.013 0.000 1.145 117 G CA 0.530 45.637 45.100 0.011 0.000 0.791 117 G HN 0.560 nan 8.290 nan 0.000 0.530 118 E N 0.424 120.633 120.200 0.015 0.000 2.264 118 E HA 0.535 4.885 4.350 -0.000 0.000 0.260 118 E C -2.766 173.847 176.600 0.022 0.000 0.961 118 E CA -2.634 53.776 56.400 0.017 0.000 0.834 118 E CB 1.647 31.357 29.700 0.017 0.000 1.230 118 E HN -0.107 nan 8.360 nan 0.000 0.412 119 P HA -0.038 nan 4.420 nan 0.000 0.271 119 P C -0.422 176.899 177.300 0.035 0.000 1.226 119 P CA -0.136 62.982 63.100 0.031 0.000 0.765 119 P CB 1.115 32.835 31.700 0.033 0.000 0.835 120 S N 2.848 118.569 115.700 0.036 0.000 2.437 120 S HA 0.053 4.523 4.470 -0.000 0.000 0.304 120 S C 1.058 175.684 174.600 0.044 0.000 1.167 120 S CA -0.344 57.880 58.200 0.040 0.000 1.106 120 S CB -0.806 62.418 63.200 0.040 0.000 1.099 120 S HN 0.338 nan 8.310 nan 0.000 0.524 121 S N 5.065 120.792 115.700 0.045 0.000 2.889 121 S HA 0.126 4.596 4.470 -0.000 0.000 0.235 121 S C 0.060 174.687 174.600 0.045 0.000 0.978 121 S CA 0.062 58.290 58.200 0.047 0.000 1.010 121 S CB -0.648 62.579 63.200 0.045 0.000 0.799 121 S HN 0.684 nan 8.310 nan 0.000 0.534 122 L N 1.302 122.553 121.223 0.046 0.000 2.526 122 L HA 0.442 4.782 4.340 -0.000 0.000 0.263 122 L C -0.122 176.776 176.870 0.046 0.000 0.943 122 L CA -0.206 54.662 54.840 0.047 0.000 0.859 122 L CB 1.751 43.846 42.059 0.060 0.000 1.313 122 L HN 0.181 nan 8.230 nan 0.000 0.406 123 S N 5.156 120.879 115.700 0.039 0.000 2.707 123 S HA 0.610 5.080 4.470 -0.000 0.000 0.276 123 S C -1.861 172.766 174.600 0.046 0.000 1.179 123 S CA -0.909 57.314 58.200 0.038 0.000 0.992 123 S CB 1.259 64.476 63.200 0.027 0.000 1.030 123 S HN 0.657 nan 8.310 nan 0.000 0.554 124 P HA 0.006 nan 4.420 nan 0.000 0.230 124 P C 0.371 177.703 177.300 0.054 0.000 1.158 124 P CA 1.021 64.149 63.100 0.047 0.000 0.769 124 P CB 0.060 31.784 31.700 0.039 0.000 0.807 125 E N 0.375 120.602 120.200 0.044 0.000 2.127 125 E HA -0.034 4.316 4.350 -0.000 0.000 0.191 125 E C 1.989 178.635 176.600 0.076 0.000 0.964 125 E CA 0.770 57.197 56.400 0.045 0.000 0.832 125 E CB -0.688 29.016 29.700 0.006 0.000 0.790 125 E HN 0.352 nan 8.360 nan 0.000 0.465 126 E N 0.852 121.087 120.200 0.058 0.000 2.268 126 E HA -0.122 4.228 4.350 -0.000 0.000 0.195 126 E C 1.796 178.499 176.600 0.170 0.000 0.995 126 E CA 0.312 56.772 56.400 0.100 0.000 0.836 126 E CB 0.016 29.741 29.700 0.042 0.000 0.763 126 E HN 0.135 nan 8.360 nan 0.000 0.491 127 L N 0.989 122.286 121.223 0.123 0.000 2.007 127 L HA -0.062 4.278 4.340 -0.000 0.000 0.205 127 L C 2.287 179.237 176.870 0.134 0.000 1.073 127 L CA 1.914 56.824 54.840 0.117 0.000 0.744 127 L CB -0.968 41.143 42.059 0.086 0.000 0.898 127 L HN 0.070 nan 8.230 nan 0.000 0.435 128 A N -1.037 121.860 122.820 0.129 0.000 2.131 128 A HA -0.268 4.052 4.320 -0.000 0.000 0.220 128 A C 2.000 179.688 177.584 0.172 0.000 1.158 128 A CA 1.566 53.679 52.037 0.127 0.000 0.665 128 A CB -0.751 18.314 19.000 0.109 0.000 0.795 128 A HN 0.582 nan 8.150 nan 0.000 0.460 129 F N 0.189 120.169 119.950 0.050 0.000 2.188 129 F HA 0.253 4.780 4.527 -0.000 0.000 0.289 129 F C 2.467 178.324 175.800 0.095 0.000 1.082 129 F CA 0.841 58.874 58.000 0.054 0.000 1.282 129 F CB -0.580 38.428 39.000 0.013 0.000 1.060 129 F HN 0.189 nan 8.300 nan 0.000 0.493 130 A N 0.543 123.428 122.820 0.109 0.000 1.978 130 A HA -0.207 4.113 4.320 -0.000 0.000 0.220 130 A C 2.290 179.942 177.584 0.113 0.000 1.170 130 A CA 1.881 53.953 52.037 0.058 0.000 0.636 130 A CB -0.845 18.237 19.000 0.137 0.000 0.810 130 A HN 0.481 nan 8.150 nan 0.000 0.448 131 R N -0.326 120.233 120.500 0.098 0.000 2.061 131 R HA -0.104 4.236 4.340 -0.000 0.000 0.230 131 R C 2.130 178.467 176.300 0.063 0.000 1.140 131 R CA 1.659 57.820 56.100 0.101 0.000 0.940 131 R CB -0.329 30.025 30.300 0.090 0.000 0.839 131 R HN 0.637 nan 8.270 nan 0.000 0.429 132 E N -0.312 119.895 120.200 0.012 0.000 2.085 132 E HA -0.203 4.147 4.350 -0.000 0.000 0.194 132 E C 0.547 177.093 176.600 -0.091 0.000 0.994 132 E CA 0.701 57.081 56.400 -0.033 0.000 0.801 132 E CB -0.220 29.457 29.700 -0.038 0.000 0.743 132 E HN 0.120 nan 8.360 nan 0.000 0.453 136 N N 0.130 118.744 118.700 -0.143 0.000 2.349 136 N HA -0.003 4.737 4.740 -0.000 0.000 0.180 136 N C 1.611 177.011 175.510 -0.183 0.000 1.024 136 N CA 2.383 55.332 53.050 -0.168 0.000 0.869 136 N CB 0.063 38.404 38.487 -0.244 0.000 1.022 136 N HN 0.219 nan 8.380 nan 0.000 0.433 137 T N 0.492 114.842 114.554 -0.341 0.000 2.643 137 T HA -0.106 4.244 4.350 -0.000 0.000 0.264 137 T C 1.486 176.164 174.700 -0.036 0.000 1.045 137 T CA 1.302 63.228 62.100 -0.291 0.000 1.155 137 T CB -0.399 68.133 68.868 -0.559 0.000 0.863 137 T HN 0.299 nan 8.240 nan 0.000 0.420 138 E N 0.482 120.683 120.200 0.001 0.000 2.070 138 E HA -0.175 4.175 4.350 -0.000 0.000 0.197 138 E C 2.448 179.064 176.600 0.028 0.000 1.004 138 E CA 1.360 57.790 56.400 0.051 0.000 0.805 138 E CB -0.192 29.550 29.700 0.070 0.000 0.744 138 E HN 0.337 nan 8.360 nan 0.000 0.451 139 S N -0.644 115.065 115.700 0.014 0.000 2.382 139 S HA -0.214 4.256 4.470 -0.000 0.000 0.228 139 S C 1.830 176.430 174.600 0.000 0.000 1.027 139 S CA 1.242 59.445 58.200 0.006 0.000 0.991 139 S CB -0.344 62.858 63.200 0.004 0.000 0.823 139 S HN 0.426 nan 8.310 nan 0.000 0.469 140 Y N 2.079 122.330 120.300 -0.081 0.000 2.049 140 Y HA -0.127 4.423 4.550 -0.000 0.000 0.277 140 Y C 1.990 177.848 175.900 -0.070 0.000 1.143 140 Y CA 1.773 59.822 58.100 -0.085 0.000 1.115 140 Y CB -0.678 37.711 38.460 -0.118 0.000 0.975 140 Y HN 0.187 nan 8.280 nan 0.000 0.487 141 L N 1.097 122.286 121.223 -0.057 0.000 1.978 141 L HA -0.313 4.027 4.340 -0.000 0.000 0.218 141 L C 2.453 179.211 176.870 -0.187 0.000 1.075 141 L CA 2.249 57.016 54.840 -0.121 0.000 0.767 141 L CB -1.792 40.276 42.059 0.016 0.000 0.890 141 L HN 0.322 nan 8.230 nan 0.000 0.434 142 K N -0.222 120.114 120.400 -0.107 0.000 1.971 142 K HA -0.221 4.099 4.320 -0.000 0.000 0.221 142 K C 1.927 178.448 176.600 -0.132 0.000 1.050 142 K CA 1.864 58.101 56.287 -0.083 0.000 0.967 142 K CB -0.088 32.391 32.500 -0.035 0.000 0.733 142 K HN 0.341 nan 8.250 nan 0.000 0.445 143 N N 0.644 119.261 118.700 -0.138 0.000 2.037 143 N HA -0.207 4.533 4.740 -0.000 0.000 0.196 143 N C 1.822 177.180 175.510 -0.252 0.000 1.034 143 N CA 1.467 54.434 53.050 -0.139 0.000 0.861 143 N CB -0.794 37.623 38.487 -0.116 0.000 1.039 143 N HN 0.105 nan 8.380 nan 0.000 0.427 144 V N -0.100 119.555 119.914 -0.432 0.000 2.515 144 V HA -0.043 4.077 4.120 -0.000 0.000 0.250 144 V C 1.541 177.340 176.094 -0.491 0.000 1.058 144 V CA 2.150 64.150 62.300 -0.500 0.000 1.064 144 V CB -0.115 31.215 31.823 -0.820 0.000 0.675 144 V HN 0.507 nan 8.190 nan 0.000 0.461 145 A N -2.534 120.019 122.820 -0.445 0.000 2.011 145 A HA 0.182 4.502 4.320 -0.000 0.000 0.170 145 A C 1.107 178.553 177.584 -0.230 0.000 1.938 145 A CA 0.513 52.309 52.037 -0.401 0.000 1.498 145 A CB -0.611 18.237 19.000 -0.253 0.000 1.619 145 A HN 0.318 nan 8.150 nan 0.000 0.343 146 L N 1.417 122.543 121.223 -0.162 0.000 2.450 146 L HA -0.009 4.331 4.340 -0.000 0.000 0.224 146 L C 2.078 178.935 176.870 -0.022 0.000 1.149 146 L CA 2.488 57.285 54.840 -0.070 0.000 0.816 146 L CB -0.310 41.718 42.059 -0.052 0.000 0.932 146 L HN 0.595 nan 8.230 nan 0.000 0.449 147 K N -2.562 117.836 120.400 -0.004 0.000 2.352 147 K HA 0.047 4.367 4.320 -0.000 0.000 0.194 147 K C 0.374 177.093 176.600 0.198 0.000 1.038 147 K CA -0.061 56.280 56.287 0.090 0.000 1.023 147 K CB -0.140 32.422 32.500 0.103 0.000 0.840 147 K HN 0.390 nan 8.250 nan 0.000 0.519 151 P HA 0.025 nan 4.420 nan 0.000 0.268 151 P C 0.333 177.637 177.300 0.007 0.000 1.189 151 P CA 0.553 63.658 63.100 0.007 0.000 0.771 151 P CB 0.231 31.933 31.700 0.003 0.000 0.822 152 N N -0.160 118.545 118.700 0.007 0.000 2.776 152 N HA -0.183 4.557 4.740 -0.000 0.000 0.249 152 N C -0.232 175.283 175.510 0.009 0.000 1.111 152 N CA 0.878 53.932 53.050 0.007 0.000 0.711 152 N CB -1.316 37.174 38.487 0.005 0.000 1.065 152 N HN 0.343 nan 8.380 nan 0.000 0.556 153 L N -1.203 120.027 121.223 0.011 0.000 4.496 153 L HA 0.194 4.534 4.340 -0.000 0.000 0.451 153 L C 0.547 177.426 176.870 0.014 0.000 1.083 153 L CA 0.159 55.007 54.840 0.013 0.000 1.633 153 L CB -0.276 41.790 42.059 0.012 0.000 1.550 153 L HN 0.275 nan 8.230 nan 0.000 0.593 154 Q N 0.010 119.819 119.800 0.015 0.000 2.360 154 Q HA 0.187 4.527 4.340 -0.000 0.000 0.202 154 Q C -0.196 175.813 176.000 0.015 0.000 0.915 154 Q CA 0.387 56.200 55.803 0.016 0.000 0.943 154 Q CB 0.682 29.432 28.738 0.019 0.000 1.064 154 Q HN 0.362 nan 8.270 nan 0.000 0.511 155 K N 0.586 120.996 120.400 0.017 0.000 2.267 155 K HA 0.596 4.916 4.320 -0.000 0.000 0.246 155 K C -1.124 175.493 176.600 0.027 0.000 0.954 155 K CA -0.631 55.669 56.287 0.022 0.000 0.824 155 K CB 2.805 35.317 32.500 0.021 0.000 1.167 155 K HN -0.226 nan 8.250 nan 0.000 0.431 156 V N 1.218 121.154 119.914 0.037 0.000 2.709 156 V HA 0.097 4.217 4.120 -0.000 0.000 0.308 156 V C -1.083 175.048 176.094 0.062 0.000 1.062 156 V CA -0.802 61.525 62.300 0.046 0.000 0.901 156 V CB 1.897 33.748 31.823 0.048 0.000 1.003 156 V HN 0.777 nan 8.190 nan 0.000 0.425 157 D N 3.601 124.042 120.400 0.068 0.000 2.517 157 D HA 0.268 4.908 4.640 -0.000 0.000 0.220 157 D C 1.222 177.591 176.300 0.115 0.000 1.158 157 D CA -0.054 54.004 54.000 0.095 0.000 0.992 157 D CB 0.379 41.231 40.800 0.088 0.000 1.058 157 D HN 0.483 nan 8.370 nan 0.000 0.516 158 L N 2.057 123.339 121.223 0.100 0.000 2.137 158 L HA -0.210 4.130 4.340 -0.000 0.000 0.213 158 L C 1.768 178.650 176.870 0.021 0.000 1.085 158 L CA 0.805 55.669 54.840 0.040 0.000 0.760 158 L CB -0.447 41.600 42.059 -0.019 0.000 0.893 158 L HN 0.464 nan 8.230 nan 0.000 0.434 159 F N -0.303 119.641 119.950 -0.010 0.000 2.605 159 F HA -0.175 4.352 4.527 -0.000 0.000 0.296 159 F C 2.409 178.232 175.800 0.039 0.000 1.146 159 F CA 1.216 59.224 58.000 0.013 0.000 1.478 159 F CB -0.047 38.932 39.000 -0.034 0.000 1.107 159 F HN -0.030 nan 8.300 nan 0.000 0.600 160 R N -2.248 118.361 120.500 0.181 0.000 2.582 160 R HA 0.261 4.601 4.340 -0.000 0.000 0.285 160 R C 1.869 178.235 176.300 0.111 0.000 0.940 160 R CA 0.689 56.871 56.100 0.138 0.000 1.072 160 R CB 0.104 30.469 30.300 0.108 0.000 1.527 160 R HN 0.109 nan 8.270 nan 0.000 0.538 161 A N 0.618 123.494 122.820 0.094 0.000 1.874 161 A HA 0.107 4.427 4.320 -0.000 0.000 0.214 161 A C 0.757 178.383 177.584 0.071 0.000 1.189 161 A CA 0.680 52.761 52.037 0.075 0.000 0.615 161 A CB 0.076 19.118 19.000 0.071 0.000 0.830 161 A HN 0.030 nan 8.150 nan 0.000 0.443 162 V N 3.264 123.206 119.914 0.047 0.000 2.488 162 V HA 0.216 4.336 4.120 -0.000 0.000 0.277 162 V C -2.012 174.102 176.094 0.034 0.000 1.046 162 V CA -1.631 60.671 62.300 0.004 0.000 0.986 162 V CB 0.860 32.605 31.823 -0.131 0.000 0.989 162 V HN 0.374 nan 8.190 nan 0.000 0.475 163 P HA 0.180 nan 4.420 nan 0.000 0.270 163 P C -0.886 176.540 177.300 0.210 0.000 1.223 163 P CA -0.479 62.717 63.100 0.160 0.000 0.785 163 P CB 0.709 32.490 31.700 0.135 0.000 0.923 164 K N 1.636 122.209 120.400 0.289 0.000 2.098 164 K HA 0.558 4.878 4.320 -0.000 0.000 0.258 164 K C -2.324 174.203 176.600 -0.122 0.000 0.973 164 K CA -2.429 53.962 56.287 0.175 0.000 0.898 164 K CB -0.184 32.498 32.500 0.304 0.000 1.057 164 K HN 0.261 nan 8.250 nan 0.000 0.447 165 P HA -0.119 nan 4.420 nan 0.000 0.263 165 P C -0.901 176.273 177.300 -0.210 0.000 1.195 165 P CA 0.260 62.973 63.100 -0.644 0.000 0.762 165 P CB 0.477 31.615 31.700 -0.936 0.000 0.799 166 D N 3.917 124.276 120.400 -0.068 0.000 2.374 166 D HA 0.048 4.688 4.640 -0.000 0.000 0.240 166 D C 1.256 177.528 176.300 -0.047 0.000 1.229 166 D CA -0.163 53.825 54.000 -0.020 0.000 0.895 166 D CB 0.418 41.237 40.800 0.032 0.000 1.046 166 D HN 0.252 nan 8.370 nan 0.000 0.498 167 L N 2.513 123.721 121.223 -0.025 0.000 2.141 167 L HA -0.069 4.271 4.340 -0.000 0.000 0.209 167 L C 1.394 178.338 176.870 0.123 0.000 1.094 167 L CA 0.670 55.543 54.840 0.055 0.000 0.763 167 L CB -0.152 41.974 42.059 0.113 0.000 0.908 167 L HN 0.281 nan 8.230 nan 0.000 0.437 168 D N 0.963 121.401 120.400 0.064 0.000 2.346 168 D HA 0.008 4.647 4.640 -0.000 0.000 0.248 168 D C 0.612 176.946 176.300 0.057 0.000 1.173 168 D CA 0.218 54.245 54.000 0.045 0.000 0.878 168 D CB 0.080 40.903 40.800 0.039 0.000 0.919 168 D HN 0.334 nan 8.370 nan 0.000 0.513 169 S N 0.014 115.761 115.700 0.079 0.000 2.541 169 S HA 0.292 4.762 4.470 -0.000 0.000 0.283 169 S C -0.148 174.542 174.600 0.150 0.000 1.196 169 S CA -0.862 57.423 58.200 0.142 0.000 1.062 169 S CB 0.960 64.216 63.200 0.094 0.000 1.009 169 S HN -0.027 nan 8.310 nan 0.000 0.502 170 Y N 1.615 121.957 120.300 0.070 0.000 2.511 170 Y HA 0.419 4.969 4.550 -0.000 0.000 0.332 170 Y C 0.863 176.829 175.900 0.110 0.000 1.177 170 Y CA -0.204 57.947 58.100 0.085 0.000 1.422 170 Y CB 0.254 38.752 38.460 0.064 0.000 1.271 170 Y HN 0.543 nan 8.280 nan 0.000 0.550 171 V N 2.117 122.185 119.914 0.257 0.000 3.856 171 V HA 0.493 4.613 4.120 -0.000 0.000 0.302 171 V C -1.441 174.874 176.094 0.368 0.000 1.389 171 V CA -1.175 61.296 62.300 0.285 0.000 0.964 171 V CB 1.935 33.929 31.823 0.285 0.000 1.227 171 V HN 0.431 nan 8.190 nan 0.000 0.474 172 F N 1.809 121.928 119.950 0.282 0.000 2.617 172 F HA 0.775 5.302 4.527 -0.000 0.000 0.325 172 F C -1.450 174.456 175.800 0.177 0.000 1.179 172 F CA -0.698 57.451 58.000 0.248 0.000 0.965 172 F CB 1.311 40.502 39.000 0.317 0.000 1.232 172 F HN 0.449 nan 8.300 nan 0.000 0.461 173 L N 6.980 127.851 121.223 -0.588 0.000 2.346 173 L HA 0.683 5.023 4.340 -0.000 0.000 0.274 173 L C -0.757 175.726 176.870 -0.645 0.000 1.007 173 L CA -0.716 53.755 54.840 -0.615 0.000 0.818 173 L CB 1.629 43.574 42.059 -0.189 0.000 1.284 173 L HN 0.918 nan 8.230 nan 0.000 0.424 203 Q N 3.753 123.463 119.800 -0.149 0.000 2.306 203 Q HA 0.811 5.151 4.340 -0.000 0.000 0.265 203 Q C -0.213 175.841 176.000 0.090 0.000 1.022 203 Q CA -0.973 54.808 55.803 -0.036 0.000 0.853 203 Q CB 1.771 30.657 28.738 0.245 0.000 1.327 203 Q HN 0.833 nan 8.270 nan 0.000 0.449 204 H N -0.239 118.941 119.070 0.183 0.000 2.917 204 H HA 0.688 5.244 4.556 -0.000 0.000 0.269 204 H C -1.367 174.114 175.328 0.255 0.000 1.488 204 H CA -1.367 54.804 56.048 0.205 0.000 1.173 204 H CB 0.866 30.690 29.762 0.102 0.000 1.868 204 H HN 0.534 nan 8.280 nan 0.000 0.600 205 L N 0.018 121.415 121.223 0.289 0.000 2.388 205 L HA 0.850 5.190 4.340 -0.000 0.000 0.264 205 L C -0.802 176.106 176.870 0.063 0.000 0.998 205 L CA -0.927 54.040 54.840 0.211 0.000 0.817 205 L CB 2.254 44.491 42.059 0.298 0.000 1.338 205 L HN 0.892 nan 8.230 nan 0.000 0.414 206 I N -0.017 120.571 120.570 0.030 0.000 2.614 206 I HA 0.290 4.460 4.170 -0.000 0.000 0.300 206 I C -0.817 175.134 176.117 -0.276 0.000 1.825 206 I CA -0.656 60.578 61.300 -0.110 0.000 0.951 206 I CB 1.668 39.550 38.000 -0.197 0.000 1.487 206 I HN 0.811 nan 8.210 nan 0.000 0.581 207 R N 3.959 124.055 120.500 -0.673 0.000 2.478 207 R HA -0.147 4.193 4.340 -0.000 0.000 0.281 207 R C 0.227 176.406 176.300 -0.201 0.000 0.939 207 R CA 0.815 56.561 56.100 -0.590 0.000 1.120 207 R CB 0.020 29.975 30.300 -0.575 0.000 0.885 207 R HN 0.598 nan 8.270 nan 0.000 0.415 208 Y N 3.990 124.181 120.300 -0.181 0.000 2.242 208 Y HA -0.246 4.304 4.550 -0.000 0.000 0.291 208 Y C 2.274 178.118 175.900 -0.093 0.000 1.137 208 Y CA 1.835 59.876 58.100 -0.098 0.000 1.181 208 Y CB -0.032 38.402 38.460 -0.043 0.000 0.989 208 Y HN 0.606 nan 8.280 nan 0.000 0.527 209 K N 0.010 120.437 120.400 0.045 0.000 2.015 209 K HA -0.268 4.052 4.320 -0.000 0.000 0.216 209 K C 2.178 178.677 176.600 -0.170 0.000 1.052 209 K CA 2.892 59.158 56.287 -0.034 0.000 0.937 209 K CB -0.715 31.789 32.500 0.006 0.000 0.719 209 K HN 0.550 nan 8.250 nan 0.000 0.446 210 T N -0.166 114.294 114.554 -0.157 0.000 2.653 210 T HA -0.221 4.129 4.350 -0.000 0.000 0.268 210 T C 2.015 176.598 174.700 -0.195 0.000 1.035 210 T CA 2.032 64.040 62.100 -0.153 0.000 1.154 210 T CB -0.667 68.114 68.868 -0.145 0.000 0.862 210 T HN 0.328 nan 8.240 nan 0.000 0.441 211 I N 2.291 122.702 120.570 -0.265 0.000 2.202 211 I HA 0.096 4.266 4.170 -0.000 0.000 0.242 211 I C 2.350 178.247 176.117 -0.367 0.000 1.091 211 I CA 0.338 61.465 61.300 -0.287 0.000 1.368 211 I CB -1.224 36.595 38.000 -0.300 0.000 1.058 211 I HN 0.451 nan 8.210 nan 0.000 0.410 212 A N 0.000 122.440 122.820 -0.633 0.000 2.254 212 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 212 A CA 0.000 51.655 52.037 -0.636 0.000 0.836 212 A CB 0.000 18.671 19.000 -0.549 0.000 0.831 212 A HN 0.000 nan 8.150 nan 0.000 0.486