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 2ce3_1_F DATA FIRST_RESID 15 DATA SEQUENCE SLTDSVYERL LSERIIFLGS EVNDEIANRL CAQILLLAAE DASKDISLYI DATA SEQUENCE NSPGGSISAG MAIYDTMVLA PCDIATYAMG MAASMGEFLL AAGTKGKRYA DATA SEQUENCE LPHARILMHQ PXXXXXXXXX XIAIQAEQFA VIKKEMFRLN AEFTGQPIER DATA SEQUENCE IEADSDRDRW FTAAEALEYG FVDHIIT 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 15 S HA 0.000 nan 4.470 nan 0.000 0.327 15 S C 0.000 174.584 174.600 -0.026 0.000 1.055 15 S CA 0.000 58.193 58.200 -0.012 0.000 1.107 15 S CB 0.000 63.197 63.200 -0.004 0.000 0.593 16 L N 1.852 123.051 121.223 -0.041 0.000 2.046 16 L HA 0.085 4.426 4.340 0.003 0.000 0.208 16 L C 2.389 179.198 176.870 -0.103 0.000 1.077 16 L CA 2.838 57.638 54.840 -0.066 0.000 0.747 16 L CB -1.318 40.699 42.059 -0.069 0.000 0.896 16 L HN 0.973 nan 8.230 nan 0.000 0.432 17 T N -0.448 114.049 114.554 -0.095 0.000 2.665 17 T HA -0.202 4.149 4.350 0.003 0.000 0.268 17 T C 1.526 176.162 174.700 -0.107 0.000 1.035 17 T CA 1.785 63.802 62.100 -0.139 0.000 1.151 17 T CB -0.416 68.432 68.868 -0.033 0.000 0.862 17 T HN 0.389 nan 8.240 nan 0.000 0.438 18 D N 0.346 120.749 120.400 0.004 0.000 2.149 18 D HA -0.016 4.625 4.640 0.003 0.000 0.201 18 D C 2.368 178.685 176.300 0.028 0.000 0.972 18 D CA 0.871 54.915 54.000 0.072 0.000 0.835 18 D CB -0.479 40.356 40.800 0.059 0.000 0.966 18 D HN 0.308 nan 8.370 nan 0.000 0.476 19 S N -0.276 115.409 115.700 -0.024 0.000 2.382 19 S HA -0.116 4.355 4.470 0.003 0.000 0.228 19 S C 2.090 176.653 174.600 -0.062 0.000 1.027 19 S CA 0.977 59.158 58.200 -0.032 0.000 0.991 19 S CB -0.219 62.956 63.200 -0.041 0.000 0.823 19 S HN 0.029 nan 8.310 nan 0.000 0.469 20 V N 0.718 120.545 119.914 -0.145 0.000 2.261 20 V HA -0.154 3.967 4.120 0.003 0.000 0.246 20 V C 2.071 178.046 176.094 -0.198 0.000 1.047 20 V CA 2.097 64.260 62.300 -0.228 0.000 1.015 20 V CB -1.087 30.501 31.823 -0.391 0.000 0.642 20 V HN 0.608 nan 8.190 nan 0.000 0.446 21 Y N 0.165 120.410 120.300 -0.092 0.000 2.165 21 Y HA -0.248 4.303 4.550 0.003 0.000 0.286 21 Y C 2.781 178.673 175.900 -0.013 0.000 1.155 21 Y CA 1.784 59.842 58.100 -0.070 0.000 1.164 21 Y CB -0.132 38.284 38.460 -0.074 0.000 0.978 21 Y HN 0.267 nan 8.280 nan 0.000 0.513 22 E N 0.706 120.985 120.200 0.131 0.000 2.058 22 E HA -0.249 4.103 4.350 0.003 0.000 0.194 22 E C 2.211 178.846 176.600 0.059 0.000 0.997 22 E CA 1.286 57.735 56.400 0.082 0.000 0.801 22 E CB -0.049 29.681 29.700 0.051 0.000 0.746 22 E HN 0.459 nan 8.360 nan 0.000 0.450 23 R N 0.140 120.657 120.500 0.028 0.000 2.073 23 R HA -0.083 4.259 4.340 0.003 0.000 0.234 23 R C 2.665 178.985 176.300 0.034 0.000 1.134 23 R CA 1.140 57.249 56.100 0.015 0.000 0.952 23 R CB -0.360 29.931 30.300 -0.015 0.000 0.850 23 R HN 0.231 nan 8.270 nan 0.000 0.433 24 L N 0.555 121.805 121.223 0.045 0.000 2.187 24 L HA -0.199 4.142 4.340 0.003 0.000 0.213 24 L C 2.207 179.153 176.870 0.127 0.000 1.100 24 L CA 0.725 55.619 54.840 0.091 0.000 0.765 24 L CB -0.208 41.936 42.059 0.143 0.000 0.904 24 L HN 0.238 nan 8.230 nan 0.000 0.437 25 L N -1.599 119.699 121.223 0.125 0.000 2.395 25 L HA -0.037 4.305 4.340 0.003 0.000 0.218 25 L C 2.279 179.196 176.870 0.079 0.000 1.130 25 L CA 1.183 56.092 54.840 0.115 0.000 0.826 25 L CB -0.067 42.059 42.059 0.111 0.000 0.941 25 L HN -0.009 nan 8.230 nan 0.000 0.451 26 S N -0.387 115.351 115.700 0.062 0.000 2.515 26 S HA 0.005 4.477 4.470 0.003 0.000 0.231 26 S C 1.253 175.880 174.600 0.045 0.000 0.987 26 S CA 0.569 58.796 58.200 0.045 0.000 0.936 26 S CB -0.196 63.023 63.200 0.032 0.000 0.766 26 S HN 0.459 nan 8.310 nan 0.000 0.528 27 E N 0.723 120.956 120.200 0.056 0.000 2.465 27 E HA 0.211 4.563 4.350 0.003 0.000 0.195 27 E C -0.082 176.560 176.600 0.070 0.000 1.028 27 E CA -0.149 56.284 56.400 0.054 0.000 0.899 27 E CB 0.107 29.836 29.700 0.049 0.000 1.032 27 E HN 0.333 nan 8.360 nan 0.000 0.468 28 R N 0.351 120.897 120.500 0.076 0.000 3.422 28 R HA -0.164 4.178 4.340 0.003 0.000 0.267 28 R C -0.357 176.011 176.300 0.113 0.000 1.074 28 R CA 0.477 56.628 56.100 0.084 0.000 0.718 28 R CB -2.065 28.275 30.300 0.067 0.000 1.157 28 R HN 0.172 nan 8.270 nan 0.000 0.440 29 I N 1.841 122.497 120.570 0.143 0.000 2.406 29 I HA 0.478 4.649 4.170 0.003 0.000 0.290 29 I C 0.666 176.935 176.117 0.253 0.000 0.999 29 I CA -1.028 60.394 61.300 0.203 0.000 1.124 29 I CB 1.428 39.555 38.000 0.212 0.000 1.289 29 I HN 0.084 nan 8.210 nan 0.000 0.441 30 I N 1.563 122.274 120.570 0.234 0.000 2.740 30 I HA 0.613 4.785 4.170 0.003 0.000 0.303 30 I C -1.451 174.802 176.117 0.226 0.000 1.044 30 I CA -0.767 60.685 61.300 0.253 0.000 1.064 30 I CB 2.299 40.385 38.000 0.142 0.000 1.249 30 I HN 0.210 nan 8.210 nan 0.000 0.433 31 F N 3.681 123.662 119.950 0.053 0.000 2.495 31 F HA 0.550 5.078 4.527 0.002 0.000 0.327 31 F C -0.477 175.323 175.800 -0.001 0.000 1.103 31 F CA -0.832 57.200 58.000 0.053 0.000 0.949 31 F CB 2.078 41.064 39.000 -0.023 0.000 1.142 31 F HN 0.293 nan 8.300 nan 0.000 0.457 32 L N 3.218 124.540 121.223 0.166 0.000 2.297 32 L HA 0.592 4.934 4.340 0.003 0.000 0.277 32 L C 0.331 177.301 176.870 0.168 0.000 1.040 32 L CA 0.036 54.952 54.840 0.128 0.000 0.867 32 L CB 0.562 42.676 42.059 0.091 0.000 1.244 32 L HN 0.684 nan 8.230 nan 0.000 0.433 33 G N 2.081 110.978 108.800 0.162 0.000 3.899 33 G HA2 0.438 4.399 3.960 0.003 0.000 0.293 33 G HA3 0.438 4.399 3.960 0.003 0.000 0.293 33 G C -0.005 174.954 174.900 0.100 0.000 1.054 33 G CA 0.589 45.793 45.100 0.173 0.000 0.846 33 G HN 0.743 nan 8.290 nan 0.000 0.525 34 S N -0.957 114.788 115.700 0.075 0.000 2.724 34 S HA 0.433 4.905 4.470 0.003 0.000 0.278 34 S C -0.585 174.045 174.600 0.050 0.000 1.190 34 S CA -0.751 57.481 58.200 0.053 0.000 0.860 34 S CB 0.826 64.048 63.200 0.037 0.000 1.206 34 S HN 0.396 nan 8.310 nan 0.000 0.507 35 E N 0.344 120.567 120.200 0.039 0.000 2.437 35 E HA 0.344 4.696 4.350 0.003 0.000 0.263 35 E C -0.680 175.945 176.600 0.042 0.000 1.030 35 E CA -0.754 55.669 56.400 0.039 0.000 0.934 35 E CB 0.233 29.951 29.700 0.029 0.000 0.943 35 E HN 0.433 nan 8.360 nan 0.000 0.444 36 V N 4.311 124.254 119.914 0.049 0.000 2.338 36 V HA 0.085 4.206 4.120 0.003 0.000 0.255 36 V C -0.182 175.936 176.094 0.040 0.000 1.082 36 V CA -0.573 61.758 62.300 0.050 0.000 0.951 36 V CB -1.159 30.702 31.823 0.064 0.000 1.102 36 V HN 0.719 nan 8.190 nan 0.000 0.489 37 N N 2.492 121.211 118.700 0.032 0.000 2.741 37 N HA 0.352 5.093 4.740 0.003 0.000 0.310 37 N C 0.474 175.999 175.510 0.025 0.000 1.295 37 N CA -1.037 52.028 53.050 0.025 0.000 0.893 37 N CB 0.578 39.076 38.487 0.018 0.000 1.247 37 N HN 0.133 nan 8.380 nan 0.000 0.596 38 D N -0.375 120.037 120.400 0.020 0.000 2.178 38 D HA -0.115 4.527 4.640 0.003 0.000 0.201 38 D C 1.136 177.448 176.300 0.019 0.000 0.980 38 D CA 1.145 55.157 54.000 0.020 0.000 0.842 38 D CB 0.114 40.923 40.800 0.016 0.000 0.948 38 D HN 0.539 nan 8.370 nan 0.000 0.472 39 E N 0.412 120.621 120.200 0.016 0.000 2.028 39 E HA -0.093 4.258 4.350 0.003 0.000 0.190 39 E C 2.375 178.983 176.600 0.014 0.000 0.984 39 E CA 0.251 56.659 56.400 0.013 0.000 0.800 39 E CB -0.055 29.651 29.700 0.010 0.000 0.758 39 E HN 0.246 nan 8.360 nan 0.000 0.448 40 I N 1.418 121.998 120.570 0.016 0.000 2.163 40 I HA -0.262 3.909 4.170 0.003 0.000 0.243 40 I C 2.530 178.662 176.117 0.024 0.000 1.085 40 I CA 1.195 62.504 61.300 0.016 0.000 1.347 40 I CB -1.428 36.584 38.000 0.021 0.000 1.044 40 I HN -0.035 nan 8.210 nan 0.000 0.408 41 A N 1.197 124.036 122.820 0.031 0.000 1.892 41 A HA -0.254 4.068 4.320 0.003 0.000 0.218 41 A C 2.094 179.697 177.584 0.032 0.000 1.188 41 A CA 2.150 54.210 52.037 0.039 0.000 0.631 41 A CB -0.805 18.221 19.000 0.043 0.000 0.822 41 A HN 0.444 nan 8.150 nan 0.000 0.447 42 N N -0.382 118.332 118.700 0.025 0.000 2.069 42 N HA -0.148 4.593 4.740 0.003 0.000 0.191 42 N C 1.837 177.358 175.510 0.018 0.000 1.031 42 N CA 1.247 54.309 53.050 0.021 0.000 0.852 42 N CB -0.505 37.992 38.487 0.017 0.000 1.018 42 N HN 0.412 nan 8.380 nan 0.000 0.423 43 R N 0.371 120.880 120.500 0.015 0.000 2.096 43 R HA -0.104 4.237 4.340 0.003 0.000 0.240 43 R C 2.100 178.409 176.300 0.015 0.000 1.139 43 R CA 0.918 57.024 56.100 0.011 0.000 0.952 43 R CB -0.683 29.617 30.300 0.000 0.000 0.854 43 R HN 0.201 nan 8.270 nan 0.000 0.436 44 L N 0.000 121.236 121.223 0.021 0.000 2.072 44 L HA -0.135 4.206 4.340 0.003 0.000 0.205 44 L C 2.437 179.326 176.870 0.032 0.000 1.079 44 L CA 1.334 56.192 54.840 0.030 0.000 0.752 44 L CB -0.348 41.735 42.059 0.040 0.000 0.906 44 L HN 0.182 nan 8.230 nan 0.000 0.436 45 C N -0.818 118.500 119.300 0.030 0.000 2.413 45 C HA -0.203 4.258 4.460 0.003 0.000 0.276 45 C C 3.011 178.013 174.990 0.020 0.000 1.236 45 C CA 0.753 59.786 59.018 0.025 0.000 1.735 45 C CB -1.457 26.297 27.740 0.024 0.000 2.031 45 C HN 0.689 nan 8.230 nan 0.000 0.474 46 A N -0.294 122.538 122.820 0.020 0.000 1.908 46 A HA -0.271 4.050 4.320 0.003 0.000 0.218 46 A C 2.063 179.661 177.584 0.022 0.000 1.181 46 A CA 1.833 53.881 52.037 0.019 0.000 0.627 46 A CB -0.645 18.365 19.000 0.017 0.000 0.818 46 A HN 0.764 nan 8.150 nan 0.000 0.445 47 Q N -0.629 119.187 119.800 0.027 0.000 2.079 47 Q HA -0.088 4.254 4.340 0.003 0.000 0.200 47 Q C 2.032 178.053 176.000 0.034 0.000 0.974 47 Q CA 1.504 57.328 55.803 0.034 0.000 0.840 47 Q CB -0.300 28.463 28.738 0.042 0.000 0.898 47 Q HN 0.772 nan 8.270 nan 0.000 0.430 48 I N 0.384 120.972 120.570 0.030 0.000 2.179 48 I HA -0.295 3.876 4.170 0.003 0.000 0.242 48 I C 2.080 178.208 176.117 0.017 0.000 1.088 48 I CA 1.069 62.383 61.300 0.024 0.000 1.357 48 I CB -0.273 37.737 38.000 0.017 0.000 1.051 48 I HN 0.190 nan 8.210 nan 0.000 0.409 49 L N -0.074 121.158 121.223 0.014 0.000 2.046 49 L HA -0.223 4.118 4.340 0.003 0.000 0.208 49 L C 2.559 179.437 176.870 0.014 0.000 1.077 49 L CA 0.921 55.768 54.840 0.011 0.000 0.747 49 L CB -0.544 41.521 42.059 0.009 0.000 0.896 49 L HN 0.261 nan 8.230 nan 0.000 0.432 50 L N -0.146 121.088 121.223 0.019 0.000 1.989 50 L HA -0.233 4.108 4.340 0.003 0.000 0.211 50 L C 2.318 179.201 176.870 0.023 0.000 1.071 50 L CA 1.873 56.726 54.840 0.021 0.000 0.749 50 L CB -0.427 41.647 42.059 0.025 0.000 0.890 50 L HN 0.104 nan 8.230 nan 0.000 0.431 51 L N -0.857 120.382 121.223 0.027 0.000 2.093 51 L HA -0.129 4.212 4.340 0.003 0.000 0.208 51 L C 2.588 179.472 176.870 0.023 0.000 1.085 51 L CA 1.023 55.881 54.840 0.030 0.000 0.755 51 L CB -0.857 41.225 42.059 0.038 0.000 0.904 51 L HN 0.382 nan 8.230 nan 0.000 0.435 52 A N -0.174 122.657 122.820 0.018 0.000 2.015 52 A HA -0.025 4.297 4.320 0.003 0.000 0.219 52 A C 2.425 180.015 177.584 0.011 0.000 1.163 52 A CA 1.485 53.529 52.037 0.012 0.000 0.646 52 A CB -0.395 18.608 19.000 0.006 0.000 0.806 52 A HN 0.392 nan 8.150 nan 0.000 0.448 53 A N -0.540 122.287 122.820 0.012 0.000 1.984 53 A HA 0.046 4.367 4.320 0.003 0.000 0.214 53 A C 1.852 179.443 177.584 0.012 0.000 1.173 53 A CA 1.086 53.130 52.037 0.011 0.000 0.673 53 A CB -0.264 18.742 19.000 0.010 0.000 0.830 53 A HN 0.547 nan 8.150 nan 0.000 0.453 54 E N -0.733 119.476 120.200 0.015 0.000 2.106 54 E HA -0.104 4.247 4.350 0.003 0.000 0.192 54 E C -0.417 176.192 176.600 0.016 0.000 0.984 54 E CA 1.051 57.461 56.400 0.016 0.000 0.806 54 E CB 0.175 29.887 29.700 0.021 0.000 0.750 54 E HN 0.439 nan 8.360 nan 0.000 0.458 55 D N -2.614 117.796 120.400 0.016 0.000 2.804 55 D HA 0.205 4.846 4.640 0.003 0.000 0.209 55 D C -1.088 175.220 176.300 0.015 0.000 1.314 55 D CA -0.118 53.891 54.000 0.016 0.000 0.894 55 D CB 1.584 42.395 40.800 0.019 0.000 1.615 55 D HN -0.036 nan 8.370 nan 0.000 0.571 56 A N 2.064 124.891 122.820 0.012 0.000 2.348 56 A HA 0.135 4.456 4.320 0.003 0.000 0.224 56 A C 1.485 179.074 177.584 0.009 0.000 1.227 56 A CA 0.816 52.858 52.037 0.009 0.000 0.885 56 A CB 0.172 19.175 19.000 0.006 0.000 0.933 56 A HN 0.377 nan 8.150 nan 0.000 0.506 57 S N -0.381 115.326 115.700 0.012 0.000 2.502 57 S HA 0.186 4.658 4.470 0.003 0.000 0.215 57 S C 0.609 175.219 174.600 0.016 0.000 1.009 57 S CA -0.213 57.994 58.200 0.012 0.000 0.908 57 S CB -0.022 63.185 63.200 0.011 0.000 0.801 57 S HN 0.389 nan 8.310 nan 0.000 0.505 58 K N 1.849 122.261 120.400 0.020 0.000 2.110 58 K HA 0.376 4.698 4.320 0.003 0.000 0.263 58 K C -1.153 175.465 176.600 0.031 0.000 0.975 58 K CA -0.772 55.531 56.287 0.026 0.000 0.895 58 K CB 0.569 33.086 32.500 0.028 0.000 1.060 58 K HN 0.144 nan 8.250 nan 0.000 0.448 59 D N 1.483 121.906 120.400 0.039 0.000 2.400 59 D HA 0.118 4.759 4.640 0.003 0.000 0.238 59 D C -0.002 176.331 176.300 0.056 0.000 1.157 59 D CA 0.339 54.368 54.000 0.048 0.000 0.889 59 D CB 0.517 41.355 40.800 0.064 0.000 1.199 59 D HN 0.263 nan 8.370 nan 0.000 0.436 60 I N 0.602 121.206 120.570 0.057 0.000 2.530 60 I HA 0.190 4.362 4.170 0.003 0.000 0.297 60 I C -0.099 176.071 176.117 0.088 0.000 1.011 60 I CA -0.602 60.738 61.300 0.067 0.000 1.107 60 I CB 1.750 39.780 38.000 0.050 0.000 1.285 60 I HN 0.039 nan 8.210 nan 0.000 0.436 61 S N 6.041 121.809 115.700 0.113 0.000 2.520 61 S HA 0.400 4.872 4.470 0.003 0.000 0.324 61 S C -0.613 174.040 174.600 0.088 0.000 1.069 61 S CA -0.424 57.855 58.200 0.132 0.000 1.121 61 S CB 0.824 64.123 63.200 0.164 0.000 0.971 61 S HN 0.325 nan 8.310 nan 0.000 0.463 62 L N 5.265 126.509 121.223 0.034 0.000 2.260 62 L HA 0.490 4.832 4.340 0.003 0.000 0.289 62 L C -1.464 175.337 176.870 -0.116 0.000 1.057 62 L CA -0.238 54.600 54.840 -0.003 0.000 0.811 62 L CB -0.196 41.865 42.059 0.004 0.000 1.184 62 L HN 0.536 nan 8.230 nan 0.000 0.429 63 Y N 5.636 125.780 120.300 -0.260 0.000 2.328 63 Y HA 0.554 5.106 4.550 0.002 0.000 0.337 63 Y C -0.023 175.731 175.900 -0.244 0.000 1.008 63 Y CA -0.300 57.581 58.100 -0.365 0.000 1.129 63 Y CB 1.382 39.257 38.460 -0.975 0.000 1.185 63 Y HN 0.439 nan 8.280 nan 0.000 0.476 64 I N 4.035 124.637 120.570 0.052 0.000 2.418 64 I HA 0.277 4.448 4.170 0.003 0.000 0.287 64 I C -0.673 175.514 176.117 0.117 0.000 1.008 64 I CA -0.397 60.949 61.300 0.077 0.000 1.104 64 I CB 1.355 39.387 38.000 0.053 0.000 1.264 64 I HN 0.653 nan 8.210 nan 0.000 0.438 65 N N 5.062 123.846 118.700 0.139 0.000 2.653 65 N HA 0.377 5.119 4.740 0.003 0.000 0.261 65 N C -1.556 174.023 175.510 0.115 0.000 1.216 65 N CA -0.060 53.072 53.050 0.136 0.000 0.784 65 N CB 1.091 39.682 38.487 0.173 0.000 1.327 65 N HN 0.613 nan 8.380 nan 0.000 0.539 66 S N 2.983 118.735 115.700 0.086 0.000 2.542 66 S HA 0.419 4.890 4.470 0.003 0.000 0.276 66 S C -2.779 171.856 174.600 0.058 0.000 1.148 66 S CA -0.798 57.446 58.200 0.073 0.000 0.886 66 S CB 1.780 65.029 63.200 0.080 0.000 1.109 66 S HN 0.281 nan 8.310 nan 0.000 0.458 67 P HA 0.261 nan 4.420 nan 0.000 0.249 67 P C 1.164 178.495 177.300 0.053 0.000 1.241 67 P CA 1.286 64.406 63.100 0.033 0.000 0.781 67 P CB -0.527 31.181 31.700 0.014 0.000 1.088 68 G N -0.730 108.110 108.800 0.068 0.000 2.528 68 G HA2 0.106 4.068 3.960 0.003 0.000 0.262 68 G HA3 0.106 4.068 3.960 0.003 0.000 0.262 68 G C 0.261 175.206 174.900 0.075 0.000 1.200 68 G CA -0.052 45.099 45.100 0.084 0.000 0.951 68 G HN 0.698 nan 8.290 nan 0.000 0.566 69 G N -1.963 106.888 108.800 0.083 0.000 2.286 69 G HA2 0.463 4.424 3.960 0.003 0.000 0.118 69 G HA3 0.463 4.424 3.960 0.003 0.000 0.118 69 G C 0.453 175.391 174.900 0.064 0.000 1.267 69 G CA 1.052 46.195 45.100 0.070 0.000 1.171 69 G HN 2.397 nan 8.290 nan 0.000 0.465 70 S N 0.232 115.960 115.700 0.048 0.000 2.575 70 S HA 0.159 4.631 4.470 0.003 0.000 0.295 70 S C 1.697 176.319 174.600 0.036 0.000 1.267 70 S CA 0.557 58.783 58.200 0.043 0.000 1.074 70 S CB 0.100 63.319 63.200 0.032 0.000 0.829 70 S HN 0.997 nan 8.310 nan 0.000 0.497 71 I N 4.960 125.558 120.570 0.048 0.000 2.142 71 I HA -0.178 3.993 4.170 0.003 0.000 0.240 71 I C 2.411 178.504 176.117 -0.040 0.000 1.078 71 I CA 1.986 63.272 61.300 -0.024 0.000 1.343 71 I CB -0.388 37.612 38.000 0.001 0.000 1.046 71 I HN 0.918 nan 8.210 nan 0.000 0.405 72 S N 1.085 116.794 115.700 0.015 0.000 2.402 72 S HA -0.069 4.402 4.470 0.003 0.000 0.229 72 S C 2.184 176.799 174.600 0.026 0.000 1.021 72 S CA 0.718 58.926 58.200 0.014 0.000 0.974 72 S CB -0.687 62.534 63.200 0.034 0.000 0.800 72 S HN 0.507 nan 8.310 nan 0.000 0.484 73 A N 2.047 124.886 122.820 0.031 0.000 1.902 73 A HA 0.204 4.525 4.320 0.003 0.000 0.217 73 A C 2.398 180.017 177.584 0.058 0.000 1.181 73 A CA 1.545 53.607 52.037 0.041 0.000 0.623 73 A CB -1.731 17.292 19.000 0.038 0.000 0.818 73 A HN 0.648 nan 8.150 nan 0.000 0.443 74 G N -1.263 107.566 108.800 0.048 0.000 2.432 74 G HA2 -0.161 3.800 3.960 0.003 0.000 0.219 74 G HA3 -0.161 3.800 3.960 0.003 0.000 0.219 74 G C 1.445 176.424 174.900 0.131 0.000 1.135 74 G CA 1.412 46.561 45.100 0.082 0.000 0.767 74 G HN 0.398 nan 8.290 nan 0.000 0.550 75 M N 0.958 120.597 119.600 0.065 0.000 2.349 75 M HA 0.358 4.839 4.480 0.003 0.000 0.266 75 M C 2.657 179.072 176.300 0.193 0.000 1.076 75 M CA 0.935 56.324 55.300 0.148 0.000 1.126 75 M CB -0.212 32.409 32.600 0.035 0.000 1.392 75 M HN 0.231 nan 8.290 nan 0.000 0.440 76 A N -0.024 122.864 122.820 0.114 0.000 1.877 76 A HA -0.144 4.178 4.320 0.003 0.000 0.216 76 A C 2.152 179.790 177.584 0.091 0.000 1.186 76 A CA 1.749 53.837 52.037 0.085 0.000 0.620 76 A CB -0.954 18.080 19.000 0.057 0.000 0.822 76 A HN 0.484 nan 8.150 nan 0.000 0.443 77 I N -1.958 118.683 120.570 0.118 0.000 2.142 77 I HA -0.269 3.902 4.170 0.003 0.000 0.240 77 I C 2.454 178.656 176.117 0.141 0.000 1.078 77 I CA 1.826 63.195 61.300 0.115 0.000 1.343 77 I CB -0.473 37.607 38.000 0.132 0.000 1.046 77 I HN 0.539 nan 8.210 nan 0.000 0.405 78 Y N 2.066 122.449 120.300 0.139 0.000 2.114 78 Y HA -0.374 4.177 4.550 0.003 0.000 0.282 78 Y C 2.152 178.127 175.900 0.125 0.000 1.165 78 Y CA 1.987 60.195 58.100 0.179 0.000 1.148 78 Y CB -0.646 38.039 38.460 0.376 0.000 0.972 78 Y HN 0.215 nan 8.280 nan 0.000 0.504 79 D N -0.726 119.610 120.400 -0.106 0.000 2.133 79 D HA -0.174 4.468 4.640 0.003 0.000 0.195 79 D C 2.172 178.365 176.300 -0.178 0.000 0.997 79 D CA 2.159 56.043 54.000 -0.194 0.000 0.840 79 D CB -0.500 40.291 40.800 -0.014 0.000 0.947 79 D HN 0.433 nan 8.370 nan 0.000 0.452 80 T N 0.326 114.827 114.554 -0.088 0.000 2.788 80 T HA -0.117 4.235 4.350 0.003 0.000 0.268 80 T C 2.087 176.734 174.700 -0.088 0.000 1.044 80 T CA 0.963 63.026 62.100 -0.062 0.000 1.139 80 T CB -0.135 68.725 68.868 -0.014 0.000 0.867 80 T HN 0.173 nan 8.240 nan 0.000 0.454 81 M N 0.472 120.002 119.600 -0.117 0.000 2.086 81 M HA -0.075 4.406 4.480 0.003 0.000 0.261 81 M C 2.482 178.684 176.300 -0.164 0.000 1.067 81 M CA 1.230 56.462 55.300 -0.114 0.000 1.116 81 M CB -0.711 31.839 32.600 -0.084 0.000 1.348 81 M HN 0.053 nan 8.290 nan 0.000 0.407 82 V N 0.809 120.539 119.914 -0.307 0.000 2.287 82 V HA -0.263 3.859 4.120 0.003 0.000 0.248 82 V C 2.402 178.414 176.094 -0.136 0.000 1.053 82 V CA 1.854 64.000 62.300 -0.257 0.000 1.027 82 V CB -0.736 30.848 31.823 -0.399 0.000 0.646 82 V HN 0.452 nan 8.190 nan 0.000 0.447 83 L N 1.347 122.496 121.223 -0.123 0.000 2.042 83 L HA 0.050 4.391 4.340 0.003 0.000 0.210 83 L C 1.558 178.399 176.870 -0.048 0.000 1.076 83 L CA 1.774 56.573 54.840 -0.068 0.000 0.749 83 L CB -1.003 41.024 42.059 -0.054 0.000 0.893 83 L HN 0.208 nan 8.230 nan 0.000 0.432 84 A N 0.196 122.987 122.820 -0.049 0.000 2.515 84 A HA 0.253 4.575 4.320 0.003 0.000 0.263 84 A C -1.235 176.334 177.584 -0.025 0.000 1.096 84 A CA -0.542 51.477 52.037 -0.029 0.000 0.769 84 A CB -0.619 18.367 19.000 -0.024 0.000 1.040 84 A HN 0.411 nan 8.150 nan 0.000 0.505 85 P HA -0.116 nan 4.420 nan 0.000 0.216 85 P C 0.777 178.072 177.300 -0.009 0.000 1.153 85 P CA 1.365 64.458 63.100 -0.011 0.000 0.858 85 P CB -0.441 31.256 31.700 -0.005 0.000 0.789 86 C N -1.111 118.186 119.300 -0.005 0.000 2.595 86 C HA 0.375 4.836 4.460 0.003 0.000 0.384 86 C C 0.508 175.496 174.990 -0.004 0.000 1.289 86 C CA -1.468 57.550 59.018 0.000 0.000 2.372 86 C CB -0.546 27.199 27.740 0.008 0.000 2.593 86 C HN 0.086 nan 8.230 nan 0.000 0.639 87 D N 1.281 121.682 120.400 0.001 0.000 2.458 87 D HA 0.288 4.929 4.640 0.003 0.000 0.243 87 D C 0.058 176.359 176.300 0.002 0.000 1.146 87 D CA 0.368 54.367 54.000 -0.003 0.000 0.877 87 D CB 0.362 41.166 40.800 0.007 0.000 1.176 87 D HN 0.439 nan 8.370 nan 0.000 0.461 88 I N 2.445 123.006 120.570 -0.015 0.000 2.354 88 I HA 0.359 4.530 4.170 0.003 0.000 0.286 88 I C 0.296 176.396 176.117 -0.028 0.000 1.007 88 I CA -0.792 60.502 61.300 -0.011 0.000 1.167 88 I CB 0.965 38.950 38.000 -0.025 0.000 1.320 88 I HN 0.258 nan 8.210 nan 0.000 0.458 89 A N 5.456 128.282 122.820 0.010 0.000 2.327 89 A HA 0.753 5.075 4.320 0.003 0.000 0.283 89 A C 0.320 177.872 177.584 -0.052 0.000 1.127 89 A CA -0.273 51.756 52.037 -0.013 0.000 0.810 89 A CB 0.584 19.658 19.000 0.125 0.000 1.066 89 A HN 0.756 nan 8.150 nan 0.000 0.492 90 T N -0.940 113.492 114.554 -0.202 0.000 2.887 90 T HA 0.697 5.049 4.350 0.003 0.000 0.288 90 T C -1.164 173.327 174.700 -0.347 0.000 1.021 90 T CA -0.439 61.550 62.100 -0.185 0.000 1.000 90 T CB 1.022 69.794 68.868 -0.159 0.000 1.034 90 T HN 0.408 nan 8.240 nan 0.000 0.467 91 Y N 0.176 120.333 120.300 -0.239 0.000 2.354 91 Y HA 0.594 5.146 4.550 0.002 0.000 0.330 91 Y C 0.137 175.994 175.900 -0.072 0.000 1.011 91 Y CA -1.236 56.747 58.100 -0.195 0.000 1.099 91 Y CB 1.837 39.943 38.460 -0.589 0.000 1.179 91 Y HN 1.049 nan 8.280 nan 0.000 0.442 92 A N 4.841 127.736 122.820 0.124 0.000 2.437 92 A HA 0.268 4.590 4.320 0.003 0.000 0.303 92 A C 0.819 178.508 177.584 0.175 0.000 1.324 92 A CA -0.140 51.967 52.037 0.116 0.000 0.983 92 A CB 0.075 19.117 19.000 0.070 0.000 1.142 92 A HN 1.072 nan 8.150 nan 0.000 0.541 93 M N 1.883 121.599 119.600 0.193 0.000 2.357 93 M HA 0.074 4.556 4.480 0.003 0.000 0.266 93 M C 1.476 177.879 176.300 0.172 0.000 1.095 93 M CA 1.834 57.264 55.300 0.217 0.000 1.156 93 M CB 0.277 33.028 32.600 0.251 0.000 1.365 93 M HN 0.809 nan 8.290 nan 0.000 0.447 94 G N -0.778 108.109 108.800 0.145 0.000 2.691 94 G HA2 0.248 4.210 3.960 0.003 0.000 0.169 94 G HA3 0.248 4.210 3.960 0.003 0.000 0.169 94 G C -0.295 174.666 174.900 0.102 0.000 1.638 94 G CA -0.438 44.734 45.100 0.121 0.000 0.822 94 G HN 0.199 nan 8.290 nan 0.000 0.768 95 M N 1.834 121.482 119.600 0.081 0.000 2.318 95 M HA 0.687 5.168 4.480 0.003 0.000 0.347 95 M C -1.014 175.322 176.300 0.059 0.000 1.175 95 M CA -0.617 54.718 55.300 0.060 0.000 1.075 95 M CB 1.856 34.477 32.600 0.036 0.000 1.614 95 M HN 0.369 nan 8.290 nan 0.000 0.456 96 A N 4.358 127.201 122.820 0.038 0.000 2.586 96 A HA 0.774 5.096 4.320 0.003 0.000 0.320 96 A C -0.928 176.660 177.584 0.007 0.000 1.281 96 A CA -0.554 51.495 52.037 0.020 0.000 0.775 96 A CB 0.295 19.286 19.000 -0.015 0.000 1.122 96 A HN 0.911 nan 8.150 nan 0.000 0.470 97 A N 1.911 124.754 122.820 0.039 0.000 2.340 97 A HA 0.847 5.169 4.320 0.003 0.000 0.331 97 A C 1.099 178.743 177.584 0.100 0.000 1.140 97 A CA 0.359 52.431 52.037 0.058 0.000 0.801 97 A CB 0.428 19.452 19.000 0.039 0.000 1.234 97 A HN 2.531 nan 8.150 nan 0.000 0.469 98 S N 1.892 117.681 115.700 0.147 0.000 4.149 98 S HA -0.372 4.099 4.470 0.003 0.000 0.539 98 S C 1.498 176.210 174.600 0.187 0.000 1.811 98 S CA 2.164 60.478 58.200 0.190 0.000 4.174 98 S CB -1.374 61.956 63.200 0.218 0.000 0.756 98 S HN 0.913 nan 8.310 nan 0.000 0.470 99 M N 2.449 122.144 119.600 0.158 0.000 2.229 99 M HA 0.046 4.528 4.480 0.003 0.000 0.264 99 M C 2.672 179.103 176.300 0.218 0.000 1.063 99 M CA 1.945 57.357 55.300 0.185 0.000 1.114 99 M CB -2.413 30.250 32.600 0.105 0.000 1.387 99 M HN 0.837 nan 8.290 nan 0.000 0.420 100 G N 0.271 109.159 108.800 0.146 0.000 2.476 100 G HA2 -0.266 3.696 3.960 0.003 0.000 0.218 100 G HA3 -0.266 3.696 3.960 0.003 0.000 0.218 100 G C 1.482 176.440 174.900 0.097 0.000 1.164 100 G CA 1.049 46.217 45.100 0.112 0.000 0.768 100 G HN 0.501 nan 8.290 nan 0.000 0.560 101 E N 0.163 120.415 120.200 0.087 0.000 2.077 101 E HA -0.162 4.189 4.350 0.003 0.000 0.193 101 E C 2.150 178.831 176.600 0.135 0.000 0.989 101 E CA 0.823 57.236 56.400 0.022 0.000 0.800 101 E CB -0.418 29.247 29.700 -0.059 0.000 0.746 101 E HN 0.377 nan 8.360 nan 0.000 0.452 102 F N 1.301 121.311 119.950 0.100 0.000 2.095 102 F HA -0.180 4.348 4.527 0.002 0.000 0.298 102 F C 2.253 178.105 175.800 0.086 0.000 1.104 102 F CA 1.553 59.642 58.000 0.149 0.000 1.232 102 F CB -0.220 38.852 39.000 0.119 0.000 0.987 102 F HN -0.007 nan 8.300 nan 0.000 0.475 103 L N -0.622 120.697 121.223 0.160 0.000 2.217 103 L HA -0.135 4.207 4.340 0.003 0.000 0.211 103 L C 2.255 179.075 176.870 -0.085 0.000 1.107 103 L CA 0.359 55.224 54.840 0.042 0.000 0.783 103 L CB -0.661 41.485 42.059 0.146 0.000 0.919 103 L HN 0.272 nan 8.230 nan 0.000 0.442 104 L N 0.534 121.723 121.223 -0.057 0.000 1.976 104 L HA -0.160 4.182 4.340 0.003 0.000 0.209 104 L C 2.653 179.420 176.870 -0.173 0.000 1.071 104 L CA 2.159 56.944 54.840 -0.093 0.000 0.746 104 L CB -0.687 41.340 42.059 -0.052 0.000 0.890 104 L HN 0.136 nan 8.230 nan 0.000 0.432 105 A N -0.594 122.140 122.820 -0.142 0.000 2.019 105 A HA -0.055 4.267 4.320 0.003 0.000 0.219 105 A C 2.319 179.504 177.584 -0.665 0.000 1.164 105 A CA 1.508 53.437 52.037 -0.181 0.000 0.644 105 A CB -1.123 17.943 19.000 0.111 0.000 0.805 105 A HN 0.605 nan 8.150 nan 0.000 0.449 106 A N -0.214 122.030 122.820 -0.961 0.000 2.168 106 A HA 0.379 4.701 4.320 0.003 0.000 0.215 106 A C 1.484 178.672 177.584 -0.660 0.000 1.152 106 A CA 0.807 51.988 52.037 -1.425 0.000 0.716 106 A CB -1.038 17.402 19.000 -0.933 0.000 0.794 106 A HN 0.710 nan 8.150 nan 0.000 0.465 107 G N -0.779 107.770 108.800 -0.418 0.000 2.636 107 G HA2 0.376 4.337 3.960 0.003 0.000 0.246 107 G HA3 0.376 4.337 3.960 0.003 0.000 0.246 107 G C 0.072 174.829 174.900 -0.240 0.000 1.216 107 G CA 0.042 44.988 45.100 -0.256 0.000 0.854 107 G HN 0.180 nan 8.290 nan 0.000 0.572 108 T N 1.473 115.930 114.554 -0.161 0.000 2.866 108 T HA 0.048 4.399 4.350 0.003 0.000 0.293 108 T C 0.716 175.324 174.700 -0.154 0.000 1.005 108 T CA 0.574 62.599 62.100 -0.126 0.000 1.162 108 T CB 0.212 69.031 68.868 -0.081 0.000 0.968 108 T HN 0.345 nan 8.240 nan 0.000 0.530 109 K N 2.093 122.414 120.400 -0.132 0.000 2.412 109 K HA 0.341 4.662 4.320 0.003 0.000 0.281 109 K C 1.425 177.946 176.600 -0.132 0.000 1.027 109 K CA 0.592 56.793 56.287 -0.144 0.000 0.989 109 K CB 0.581 33.018 32.500 -0.105 0.000 0.935 109 K HN 0.901 nan 8.250 nan 0.000 0.475 110 G N 2.999 111.691 108.800 -0.181 0.000 2.308 110 G HA2 -0.261 3.700 3.960 0.003 0.000 0.221 110 G HA3 -0.261 3.700 3.960 0.003 0.000 0.221 110 G C 0.205 174.991 174.900 -0.189 0.000 1.032 110 G CA -0.285 44.733 45.100 -0.137 0.000 0.623 110 G HN 0.568 nan 8.290 nan 0.000 0.506 111 K N 0.868 121.107 120.400 -0.270 0.000 3.135 111 K HA 0.383 4.705 4.320 0.003 0.000 0.210 111 K C 0.076 176.295 176.600 -0.636 0.000 1.176 111 K CA -0.341 55.710 56.287 -0.394 0.000 1.064 111 K CB 0.745 33.183 32.500 -0.103 0.000 1.009 111 K HN 0.216 nan 8.250 nan 0.000 0.472 112 R N 0.990 121.029 120.500 -0.768 0.000 2.360 112 R HA 0.336 4.678 4.340 0.003 0.000 0.318 112 R C -1.143 174.722 176.300 -0.725 0.000 0.950 112 R CA -0.616 55.108 56.100 -0.627 0.000 0.837 112 R CB 0.919 30.994 30.300 -0.375 0.000 1.165 112 R HN 0.077 nan 8.270 nan 0.000 0.458 113 Y N 0.513 120.594 120.300 -0.366 0.000 2.509 113 Y HA 0.665 5.217 4.550 0.002 0.000 0.341 113 Y C 0.145 175.978 175.900 -0.112 0.000 1.038 113 Y CA -1.074 56.878 58.100 -0.248 0.000 1.089 113 Y CB 2.158 40.367 38.460 -0.418 0.000 1.241 113 Y HN 0.549 nan 8.280 nan 0.000 0.468 114 A N 3.278 126.191 122.820 0.154 0.000 2.330 114 A HA 0.697 5.018 4.320 0.003 0.000 0.313 114 A C -1.070 176.614 177.584 0.166 0.000 1.124 114 A CA -0.753 51.364 52.037 0.134 0.000 0.774 114 A CB 0.579 19.632 19.000 0.087 0.000 1.198 114 A HN 0.789 nan 8.150 nan 0.000 0.465 115 L N 3.083 124.412 121.223 0.177 0.000 2.439 115 L HA 0.203 4.545 4.340 0.003 0.000 0.269 115 L C -1.379 175.548 176.870 0.096 0.000 1.179 115 L CA -1.613 53.321 54.840 0.158 0.000 0.828 115 L CB 0.878 43.050 42.059 0.188 0.000 1.106 115 L HN 0.516 nan 8.230 nan 0.000 0.467 116 P HA -0.159 nan 4.420 nan 0.000 0.217 116 P C 0.479 177.649 177.300 -0.216 0.000 1.148 116 P CA 1.597 64.608 63.100 -0.148 0.000 0.828 116 P CB 0.129 31.648 31.700 -0.301 0.000 0.783 117 H N -2.159 116.974 119.070 0.105 0.000 2.505 117 H HA 0.475 5.033 4.556 0.002 0.000 0.286 117 H C 0.509 175.906 175.328 0.116 0.000 1.072 117 H CA -0.514 55.598 56.048 0.106 0.000 1.141 117 H CB -0.128 29.687 29.762 0.087 0.000 1.550 117 H HN 0.056 nan 8.280 nan 0.000 0.547 118 A N 1.298 124.231 122.820 0.188 0.000 2.407 118 A HA 0.405 4.726 4.320 0.003 0.000 0.248 118 A C 0.192 177.883 177.584 0.178 0.000 1.082 118 A CA -0.283 51.851 52.037 0.163 0.000 0.785 118 A CB 0.316 19.397 19.000 0.135 0.000 1.020 118 A HN 0.464 nan 8.150 nan 0.000 0.489 119 R N 0.794 121.393 120.500 0.165 0.000 2.437 119 R HA 0.525 4.866 4.340 0.003 0.000 0.310 119 R C -1.585 174.803 176.300 0.147 0.000 0.955 119 R CA -0.434 55.799 56.100 0.221 0.000 0.851 119 R CB 1.552 31.948 30.300 0.160 0.000 1.161 119 R HN 0.586 nan 8.270 nan 0.000 0.446 120 I N 4.350 125.016 120.570 0.160 0.000 2.330 120 I HA 0.239 4.411 4.170 0.003 0.000 0.289 120 I C -1.047 175.144 176.117 0.122 0.000 1.001 120 I CA -0.381 60.897 61.300 -0.036 0.000 1.193 120 I CB 1.309 39.082 38.000 -0.378 0.000 1.345 120 I HN 0.285 nan 8.210 nan 0.000 0.461 121 L N 7.125 128.398 121.223 0.082 0.000 2.329 121 L HA 0.581 4.923 4.340 0.003 0.000 0.279 121 L C -0.227 176.735 176.870 0.153 0.000 1.014 121 L CA -0.413 54.536 54.840 0.182 0.000 0.814 121 L CB 1.470 43.602 42.059 0.122 0.000 1.257 121 L HN 0.454 nan 8.230 nan 0.000 0.424 122 M N 2.954 122.704 119.600 0.250 0.000 2.300 122 M HA 0.442 4.923 4.480 0.003 0.000 0.348 122 M C -1.009 175.481 176.300 0.316 0.000 1.151 122 M CA -0.471 54.999 55.300 0.283 0.000 1.046 122 M CB 1.468 34.279 32.600 0.352 0.000 1.647 122 M HN 0.536 nan 8.290 nan 0.000 0.451 123 H N 1.380 120.560 119.070 0.184 0.000 2.894 123 H HA 0.263 4.821 4.556 0.002 0.000 0.367 123 H C -1.160 174.280 175.328 0.187 0.000 1.144 123 H CA -0.515 55.628 56.048 0.158 0.000 1.180 123 H CB 1.528 31.359 29.762 0.115 0.000 1.758 123 H HN 0.488 nan 8.280 nan 0.000 0.541 124 Q N 5.510 125.102 119.800 -0.346 0.000 2.239 124 Q HA 0.114 4.455 4.340 0.003 0.000 0.286 124 Q C -2.031 173.694 176.000 -0.459 0.000 1.102 124 Q CA -1.149 54.497 55.803 -0.261 0.000 0.936 124 Q CB 0.655 29.293 28.738 -0.167 0.000 1.127 124 Q HN 0.573 nan 8.270 nan 0.000 0.380 137 A N 1.141 123.965 122.820 0.007 0.000 1.940 137 A HA -0.208 4.113 4.320 0.003 0.000 0.221 137 A C 2.076 179.671 177.584 0.018 0.000 1.190 137 A CA 2.875 54.920 52.037 0.012 0.000 0.647 137 A CB -1.038 17.968 19.000 0.010 0.000 0.821 137 A HN 0.555 nan 8.150 nan 0.000 0.457 138 I N -0.670 119.909 120.570 0.015 0.000 2.617 138 I HA -0.158 4.013 4.170 0.003 0.000 0.256 138 I C 2.584 178.717 176.117 0.027 0.000 1.167 138 I CA 1.071 62.383 61.300 0.019 0.000 1.469 138 I CB -0.260 37.748 38.000 0.013 0.000 1.098 138 I HN 0.385 nan 8.210 nan 0.000 0.436 139 Q N -0.067 119.746 119.800 0.022 0.000 2.124 139 Q HA -0.180 4.162 4.340 0.003 0.000 0.202 139 Q C 2.416 178.457 176.000 0.068 0.000 0.977 139 Q CA 1.636 57.457 55.803 0.030 0.000 0.850 139 Q CB -0.274 28.463 28.738 -0.002 0.000 0.901 139 Q HN 0.588 nan 8.270 nan 0.000 0.429 140 A N 1.372 124.229 122.820 0.060 0.000 1.877 140 A HA -0.248 4.073 4.320 0.003 0.000 0.216 140 A C 1.829 179.477 177.584 0.106 0.000 1.186 140 A CA 1.527 53.624 52.037 0.101 0.000 0.620 140 A CB -0.530 18.509 19.000 0.065 0.000 0.822 140 A HN 0.338 nan 8.150 nan 0.000 0.443 141 E N -0.574 119.663 120.200 0.062 0.000 2.048 141 E HA -0.324 4.028 4.350 0.003 0.000 0.202 141 E C 2.331 178.957 176.600 0.042 0.000 1.021 141 E CA 1.984 58.409 56.400 0.042 0.000 0.825 141 E CB -0.246 29.470 29.700 0.027 0.000 0.756 141 E HN 0.755 nan 8.360 nan 0.000 0.454 142 Q N -0.348 119.486 119.800 0.057 0.000 2.050 142 Q HA -0.174 4.167 4.340 0.003 0.000 0.202 142 Q C 1.995 178.036 176.000 0.067 0.000 0.980 142 Q CA 1.511 57.345 55.803 0.051 0.000 0.840 142 Q CB -0.250 28.522 28.738 0.057 0.000 0.898 142 Q HN 0.239 nan 8.270 nan 0.000 0.424 143 F N 0.904 120.829 119.950 -0.042 0.000 2.102 143 F HA -0.211 4.318 4.527 0.002 0.000 0.298 143 F C 2.073 177.829 175.800 -0.073 0.000 1.105 143 F CA 1.298 59.261 58.000 -0.061 0.000 1.239 143 F CB -0.590 38.377 39.000 -0.054 0.000 0.991 143 F HN 0.045 nan 8.300 nan 0.000 0.474 144 A N -0.112 122.668 122.820 -0.066 0.000 1.892 144 A HA -0.196 4.126 4.320 0.003 0.000 0.218 144 A C 2.379 179.848 177.584 -0.191 0.000 1.188 144 A CA 2.315 54.265 52.037 -0.145 0.000 0.631 144 A CB -1.469 17.519 19.000 -0.020 0.000 0.822 144 A HN 0.281 nan 8.150 nan 0.000 0.447 145 V N -0.287 119.552 119.914 -0.125 0.000 2.233 145 V HA -0.290 3.831 4.120 0.003 0.000 0.247 145 V C 2.426 178.413 176.094 -0.180 0.000 1.050 145 V CA 2.296 64.528 62.300 -0.113 0.000 1.010 145 V CB -0.725 31.062 31.823 -0.061 0.000 0.637 145 V HN 0.547 nan 8.190 nan 0.000 0.444 146 I N -0.173 120.268 120.570 -0.215 0.000 2.208 146 I HA -0.275 3.896 4.170 0.003 0.000 0.245 146 I C 2.475 178.329 176.117 -0.437 0.000 1.097 146 I CA 1.826 62.966 61.300 -0.267 0.000 1.363 146 I CB -0.519 37.361 38.000 -0.201 0.000 1.051 146 I HN 0.237 nan 8.210 nan 0.000 0.413 147 K N 0.644 120.647 120.400 -0.662 0.000 2.063 147 K HA -0.261 4.060 4.320 0.003 0.000 0.208 147 K C 2.267 178.456 176.600 -0.686 0.000 1.048 147 K CA 1.626 57.405 56.287 -0.846 0.000 0.928 147 K CB -0.080 31.828 32.500 -0.988 0.000 0.713 147 K HN 0.176 nan 8.250 nan 0.000 0.442 148 K N 0.433 120.617 120.400 -0.359 0.000 2.103 148 K HA -0.173 4.149 4.320 0.003 0.000 0.204 148 K C 1.881 178.418 176.600 -0.105 0.000 1.052 148 K CA 1.491 57.706 56.287 -0.121 0.000 0.945 148 K CB 0.076 32.541 32.500 -0.059 0.000 0.722 148 K HN 0.021 nan 8.250 nan 0.000 0.443 149 E N 0.759 120.857 120.200 -0.170 0.000 2.274 149 E HA -0.155 4.197 4.350 0.003 0.000 0.194 149 E C 1.737 178.252 176.600 -0.140 0.000 0.996 149 E CA 1.213 57.542 56.400 -0.118 0.000 0.840 149 E CB -0.030 29.608 29.700 -0.103 0.000 0.772 149 E HN 0.461 nan 8.360 nan 0.000 0.491 150 M N -1.983 117.455 119.600 -0.271 0.000 2.486 150 M HA 0.239 4.721 4.480 0.003 0.000 0.264 150 M C 1.064 177.347 176.300 -0.028 0.000 1.125 150 M CA 0.818 55.945 55.300 -0.289 0.000 1.144 150 M CB -0.247 31.968 32.600 -0.641 0.000 1.353 150 M HN -0.102 nan 8.290 nan 0.000 0.466 151 F N 1.515 121.420 119.950 -0.075 0.000 2.095 151 F HA -0.010 4.519 4.527 0.004 0.000 0.298 151 F C 2.806 178.566 175.800 -0.066 0.000 1.104 151 F CA 1.580 59.557 58.000 -0.038 0.000 1.232 151 F CB -1.171 37.797 39.000 -0.053 0.000 0.987 151 F HN 0.259 nan 8.300 nan 0.000 0.475 152 R N -0.094 120.469 120.500 0.104 0.000 2.091 152 R HA -0.189 4.152 4.340 0.003 0.000 0.238 152 R C 2.079 178.293 176.300 -0.142 0.000 1.136 152 R CA 1.304 57.394 56.100 -0.017 0.000 0.959 152 R CB -0.407 29.875 30.300 -0.030 0.000 0.856 152 R HN 0.168 nan 8.270 nan 0.000 0.437 153 L N 1.254 122.367 121.223 -0.183 0.000 2.109 153 L HA -0.081 4.261 4.340 0.003 0.000 0.207 153 L C 1.974 178.260 176.870 -0.973 0.000 1.086 153 L CA 1.431 55.920 54.840 -0.585 0.000 0.760 153 L CB -1.355 40.495 42.059 -0.347 0.000 0.910 153 L HN 0.211 nan 8.230 nan 0.000 0.437 154 N N 0.035 118.580 118.700 -0.258 0.000 2.149 154 N HA -0.161 4.581 4.740 0.003 0.000 0.188 154 N C 1.763 177.180 175.510 -0.156 0.000 1.019 154 N CA 1.510 54.512 53.050 -0.080 0.000 0.857 154 N CB 0.135 38.792 38.487 0.283 0.000 0.997 154 N HN 0.353 nan 8.380 nan 0.000 0.426 155 A N 0.699 123.426 122.820 -0.155 0.000 1.898 155 A HA -0.130 4.192 4.320 0.003 0.000 0.216 155 A C 2.150 179.614 177.584 -0.199 0.000 1.181 155 A CA 1.499 53.445 52.037 -0.151 0.000 0.620 155 A CB -0.554 18.380 19.000 -0.110 0.000 0.819 155 A HN 0.453 nan 8.150 nan 0.000 0.442 156 E N -1.028 119.007 120.200 -0.274 0.000 2.077 156 E HA -0.183 4.168 4.350 0.003 0.000 0.193 156 E C 1.633 178.150 176.600 -0.139 0.000 0.989 156 E CA 1.397 57.657 56.400 -0.233 0.000 0.800 156 E CB -0.216 29.315 29.700 -0.281 0.000 0.746 156 E HN 0.550 nan 8.360 nan 0.000 0.452 157 F N 0.764 120.628 119.950 -0.143 0.000 2.146 157 F HA -0.112 4.416 4.527 0.002 0.000 0.298 157 F C 2.839 178.519 175.800 -0.201 0.000 1.096 157 F CA 1.623 59.517 58.000 -0.177 0.000 1.275 157 F CB -1.349 37.513 39.000 -0.230 0.000 1.008 157 F HN 0.168 nan 8.300 nan 0.000 0.480 158 T N -3.430 111.081 114.554 -0.070 0.000 3.043 158 T HA 0.333 4.684 4.350 0.003 0.000 0.263 158 T C 1.966 176.499 174.700 -0.278 0.000 1.094 158 T CA 0.828 62.773 62.100 -0.257 0.000 1.127 158 T CB -0.279 68.323 68.868 -0.443 0.000 0.905 158 T HN 0.487 nan 8.240 nan 0.000 0.490 159 G N 0.947 109.620 108.800 -0.213 0.000 2.179 159 G HA2 -0.233 3.729 3.960 0.003 0.000 0.260 159 G HA3 -0.233 3.729 3.960 0.003 0.000 0.260 159 G C 0.021 174.776 174.900 -0.241 0.000 0.977 159 G CA 0.035 45.015 45.100 -0.199 0.000 0.641 159 G HN 0.639 nan 8.290 nan 0.000 0.533 160 Q N 1.186 120.793 119.800 -0.322 0.000 2.327 160 Q HA 0.364 4.706 4.340 0.003 0.000 0.254 160 Q C -2.005 173.873 176.000 -0.204 0.000 0.952 160 Q CA -1.562 54.041 55.803 -0.334 0.000 0.884 160 Q CB 0.888 29.328 28.738 -0.497 0.000 1.224 160 Q HN 0.343 nan 8.270 nan 0.000 0.422 161 P HA 0.028 nan 4.420 nan 0.000 0.269 161 P C 0.771 178.008 177.300 -0.105 0.000 1.215 161 P CA 0.047 63.078 63.100 -0.115 0.000 0.780 161 P CB 0.749 32.392 31.700 -0.095 0.000 0.898 162 I N 1.297 121.813 120.570 -0.091 0.000 2.151 162 I HA -0.301 3.871 4.170 0.003 0.000 0.243 162 I C 2.311 178.348 176.117 -0.133 0.000 1.080 162 I CA 1.763 63.008 61.300 -0.092 0.000 1.339 162 I CB -0.415 37.546 38.000 -0.065 0.000 1.039 162 I HN 0.459 nan 8.210 nan 0.000 0.409 163 E N 0.825 120.958 120.200 -0.111 0.000 2.204 163 E HA -0.271 4.081 4.350 0.003 0.000 0.194 163 E C 2.087 178.626 176.600 -0.103 0.000 0.989 163 E CA 0.977 57.306 56.400 -0.118 0.000 0.824 163 E CB -0.541 29.110 29.700 -0.081 0.000 0.756 163 E HN 0.469 nan 8.360 nan 0.000 0.477 164 R N 0.915 121.371 120.500 -0.073 0.000 2.075 164 R HA -0.050 4.292 4.340 0.003 0.000 0.232 164 R C 2.376 178.686 176.300 0.017 0.000 1.126 164 R CA 1.033 57.121 56.100 -0.019 0.000 0.963 164 R CB -0.217 30.068 30.300 -0.025 0.000 0.858 164 R HN 0.072 nan 8.270 nan 0.000 0.435 165 I N 1.278 121.833 120.570 -0.025 0.000 2.208 165 I HA -0.236 3.935 4.170 0.003 0.000 0.245 165 I C 1.912 177.930 176.117 -0.165 0.000 1.097 165 I CA 1.657 62.961 61.300 0.007 0.000 1.363 165 I CB -1.131 36.872 38.000 0.006 0.000 1.051 165 I HN 0.366 nan 8.210 nan 0.000 0.413 166 E N 0.918 120.878 120.200 -0.400 0.000 2.047 166 E HA -0.129 4.222 4.350 0.003 0.000 0.191 166 E C 2.350 178.817 176.600 -0.221 0.000 0.987 166 E CA 1.260 57.309 56.400 -0.586 0.000 0.799 166 E CB -0.119 29.210 29.700 -0.619 0.000 0.752 166 E HN 0.468 nan 8.360 nan 0.000 0.449 167 A N 1.616 124.367 122.820 -0.115 0.000 1.972 167 A HA -0.208 4.114 4.320 0.003 0.000 0.219 167 A C 1.601 179.199 177.584 0.022 0.000 1.169 167 A CA 1.674 53.692 52.037 -0.033 0.000 0.635 167 A CB -0.262 18.728 19.000 -0.017 0.000 0.810 167 A HN 0.086 nan 8.150 nan 0.000 0.446 168 D N -0.269 120.167 120.400 0.061 0.000 2.123 168 D HA -0.041 4.600 4.640 0.003 0.000 0.200 168 D C 2.293 178.681 176.300 0.147 0.000 0.976 168 D CA 1.476 55.551 54.000 0.126 0.000 0.831 168 D CB -0.282 40.656 40.800 0.229 0.000 0.974 168 D HN 0.386 nan 8.370 nan 0.000 0.469 169 S N 0.467 116.256 115.700 0.148 0.000 2.368 169 S HA -0.140 4.332 4.470 0.003 0.000 0.224 169 S C 1.588 176.275 174.600 0.146 0.000 1.029 169 S CA 0.785 59.098 58.200 0.188 0.000 0.988 169 S CB -0.155 63.193 63.200 0.246 0.000 0.838 169 S HN 0.268 nan 8.310 nan 0.000 0.462 170 D N 1.559 122.014 120.400 0.091 0.000 2.182 170 D HA -0.123 4.518 4.640 0.003 0.000 0.201 170 D C 1.739 178.094 176.300 0.091 0.000 0.986 170 D CA 0.872 54.919 54.000 0.078 0.000 0.847 170 D CB 0.067 40.891 40.800 0.040 0.000 0.942 170 D HN 0.514 nan 8.370 nan 0.000 0.467 171 R N -0.108 120.447 120.500 0.090 0.000 2.507 171 R HA 0.120 4.461 4.340 0.003 0.000 0.298 171 R C -0.142 176.226 176.300 0.113 0.000 0.999 171 R CA -0.185 55.967 56.100 0.086 0.000 1.082 171 R CB 0.245 30.578 30.300 0.055 0.000 1.246 171 R HN -0.262 nan 8.270 nan 0.000 0.553 172 D N 1.649 122.144 120.400 0.158 0.000 2.751 172 D HA -0.206 4.436 4.640 0.003 0.000 0.233 172 D C -0.595 175.818 176.300 0.187 0.000 1.149 172 D CA 0.982 55.099 54.000 0.196 0.000 0.682 172 D CB -0.555 40.349 40.800 0.174 0.000 1.068 172 D HN 0.530 nan 8.370 nan 0.000 0.429 173 R N 0.976 121.557 120.500 0.134 0.000 2.502 173 R HA 0.125 4.467 4.340 0.003 0.000 0.292 173 R C 0.576 176.906 176.300 0.049 0.000 0.998 173 R CA 0.109 56.207 56.100 -0.004 0.000 1.056 173 R CB 0.353 30.591 30.300 -0.102 0.000 0.939 173 R HN 0.336 nan 8.270 nan 0.000 0.411 174 W N 4.867 125.995 121.300 -0.286 0.000 2.736 174 W HA 0.568 5.230 4.660 0.003 0.000 0.355 174 W C -1.931 174.326 176.519 -0.437 0.000 1.102 174 W CA -1.466 55.780 57.345 -0.165 0.000 1.164 174 W CB 0.452 29.881 29.460 -0.052 0.000 1.422 174 W HN 0.388 nan 8.180 nan 0.000 0.572 175 F N 0.821 120.767 119.950 -0.006 0.000 2.599 175 F HA 0.421 4.949 4.527 0.003 0.000 0.311 175 F C 0.850 176.643 175.800 -0.013 0.000 1.076 175 F CA -0.950 56.939 58.000 -0.185 0.000 0.937 175 F CB 2.260 41.212 39.000 -0.079 0.000 1.282 175 F HN 0.359 nan 8.300 nan 0.000 0.460 176 T N -1.187 113.413 114.554 0.076 0.000 2.824 176 T HA 0.535 4.887 4.350 0.003 0.000 0.277 176 T C 1.164 175.957 174.700 0.155 0.000 0.975 176 T CA -0.157 62.032 62.100 0.148 0.000 0.966 176 T CB 1.455 70.362 68.868 0.065 0.000 1.054 176 T HN 0.739 nan 8.240 nan 0.000 0.533 177 A N 1.174 124.067 122.820 0.122 0.000 1.884 177 A HA 0.004 4.326 4.320 0.003 0.000 0.219 177 A C 2.689 180.329 177.584 0.092 0.000 1.197 177 A CA 2.695 54.789 52.037 0.095 0.000 0.637 177 A CB -1.754 17.283 19.000 0.062 0.000 0.827 177 A HN 1.354 nan 8.150 nan 0.000 0.450 178 A N -0.319 122.544 122.820 0.072 0.000 1.859 178 A HA -0.304 4.018 4.320 0.003 0.000 0.218 178 A C 1.895 179.538 177.584 0.099 0.000 1.209 178 A CA 2.184 54.260 52.037 0.065 0.000 0.639 178 A CB -0.973 18.052 19.000 0.042 0.000 0.835 178 A HN 0.662 nan 8.150 nan 0.000 0.450 179 E N -0.554 119.722 120.200 0.128 0.000 2.118 179 E HA -0.122 4.230 4.350 0.003 0.000 0.195 179 E C 2.252 179.057 176.600 0.342 0.000 0.992 179 E CA 1.079 57.620 56.400 0.234 0.000 0.804 179 E CB -0.315 29.506 29.700 0.200 0.000 0.741 179 E HN 0.652 nan 8.360 nan 0.000 0.458 180 A N 1.026 124.003 122.820 0.261 0.000 1.898 180 A HA -0.144 4.178 4.320 0.003 0.000 0.216 180 A C 2.159 179.832 177.584 0.149 0.000 1.181 180 A CA 0.989 53.141 52.037 0.191 0.000 0.620 180 A CB -0.527 18.555 19.000 0.137 0.000 0.819 180 A HN 0.248 nan 8.150 nan 0.000 0.442 181 L N -0.086 121.194 121.223 0.094 0.000 2.012 181 L HA -0.174 4.168 4.340 0.003 0.000 0.210 181 L C 2.170 179.048 176.870 0.013 0.000 1.073 181 L CA 2.850 57.707 54.840 0.028 0.000 0.748 181 L CB -0.636 41.435 42.059 0.020 0.000 0.891 181 L HN 0.435 nan 8.230 nan 0.000 0.431 182 E N -1.741 118.495 120.200 0.060 0.000 2.152 182 E HA -0.253 4.099 4.350 0.003 0.000 0.192 182 E C 2.057 178.680 176.600 0.039 0.000 0.983 182 E CA 1.302 57.730 56.400 0.046 0.000 0.818 182 E CB -0.410 29.337 29.700 0.078 0.000 0.758 182 E HN 0.664 nan 8.360 nan 0.000 0.467 183 Y N -1.031 119.217 120.300 -0.087 0.000 2.337 183 Y HA 0.095 4.647 4.550 0.002 0.000 0.293 183 Y C 1.290 176.958 175.900 -0.385 0.000 1.123 183 Y CA 1.540 59.516 58.100 -0.207 0.000 1.201 183 Y CB 0.592 38.896 38.460 -0.260 0.000 1.011 183 Y HN 0.118 nan 8.280 nan 0.000 0.545 184 G N -1.780 106.892 108.800 -0.214 0.000 2.148 184 G HA2 -0.245 3.716 3.960 0.003 0.000 0.157 184 G HA3 -0.245 3.716 3.960 0.003 0.000 0.157 184 G C 0.464 175.194 174.900 -0.283 0.000 1.012 184 G CA 0.068 45.002 45.100 -0.277 0.000 0.677 184 G HN 0.331 nan 8.290 nan 0.000 0.506 185 F N 0.523 120.431 119.950 -0.071 0.000 2.367 185 F HA 0.366 4.894 4.527 0.002 0.000 0.298 185 F C 1.624 177.333 175.800 -0.152 0.000 1.094 185 F CA 1.204 59.140 58.000 -0.107 0.000 1.409 185 F CB 0.120 39.030 39.000 -0.149 0.000 1.064 185 F HN 0.414 nan 8.300 nan 0.000 0.528 186 V N -4.269 115.648 119.914 0.007 0.000 3.130 186 V HA 0.460 4.582 4.120 0.003 0.000 0.310 186 V C -0.157 175.809 176.094 -0.215 0.000 1.158 186 V CA -0.912 61.318 62.300 -0.117 0.000 1.029 186 V CB 2.131 33.911 31.823 -0.073 0.000 1.057 186 V HN -0.110 nan 8.190 nan 0.000 0.436 187 D N -0.581 119.593 120.400 -0.377 0.000 2.324 187 D HA 0.173 4.815 4.640 0.003 0.000 0.212 187 D C -0.071 175.789 176.300 -0.733 0.000 0.984 187 D CA 1.052 54.698 54.000 -0.590 0.000 0.885 187 D CB 0.315 40.652 40.800 -0.771 0.000 0.996 187 D HN 0.707 nan 8.370 nan 0.000 0.505 188 H N -0.288 118.682 119.070 -0.167 0.000 2.894 188 H HA 0.409 4.966 4.556 0.002 0.000 0.367 188 H C -0.452 174.914 175.328 0.063 0.000 1.144 188 H CA -0.522 55.512 56.048 -0.024 0.000 1.180 188 H CB 2.032 31.831 29.762 0.062 0.000 1.758 188 H HN -0.160 nan 8.280 nan 0.000 0.541 189 I N 4.550 125.240 120.570 0.200 0.000 2.307 189 I HA 0.209 4.381 4.170 0.003 0.000 0.289 189 I C 0.780 177.000 176.117 0.172 0.000 1.021 189 I CA -0.474 60.922 61.300 0.160 0.000 1.224 189 I CB 0.561 38.616 38.000 0.092 0.000 1.376 189 I HN 0.299 nan 8.210 nan 0.000 0.470 190 I N 3.765 124.449 120.570 0.190 0.000 2.612 190 I HA 0.592 4.764 4.170 0.003 0.000 0.295 190 I C 0.582 176.752 176.117 0.089 0.000 1.011 190 I CA -0.307 61.071 61.300 0.131 0.000 1.326 190 I CB 1.279 39.343 38.000 0.107 0.000 1.427 190 I HN 0.535 nan 8.210 nan 0.000 0.537 191 T N 0.000 114.591 114.554 0.061 0.000 3.816 191 T HA 0.000 4.352 4.350 0.003 0.000 0.228 191 T CA 0.000 62.130 62.100 0.050 0.000 1.349 191 T CB 0.000 68.892 68.868 0.039 0.000 0.612 191 T HN 0.000 nan 8.240 nan 0.000 0.658