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 2auo_1_B DATA FIRST_RESID 2 DATA SEQUENCE SVYDAAAQLT ADVKKDLRDS WKVIGSDKKG NGVALMTTLF ADNQETIGYF DATA SEQUENCE KRLGDVSQGM ANDKLRGHSI TLMYALQNFI DQLDNPDDLV CVVEKYAVNH DATA SEQUENCE ITRKISAAEF GKINGPIKKV LASKNFGDKY ANAWAKLVAV VQAAL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.609 174.600 0.016 0.000 1.055 2 S CA 0.000 58.213 58.200 0.022 0.000 1.107 2 S CB 0.000 63.233 63.200 0.055 0.000 0.593 3 V N 0.756 120.680 119.914 0.017 0.000 2.427 3 V HA -0.103 4.018 4.120 0.002 0.000 0.248 3 V C 2.033 178.136 176.094 0.015 0.000 1.051 3 V CA 2.302 64.597 62.300 -0.008 0.000 1.048 3 V CB -1.246 30.569 31.823 -0.014 0.000 0.666 3 V HN 0.839 nan 8.190 nan 0.000 0.456 4 Y N 1.395 121.660 120.300 -0.058 0.000 2.224 4 Y HA -0.228 4.323 4.550 0.003 0.000 0.289 4 Y C 2.356 178.224 175.900 -0.053 0.000 1.146 4 Y CA 1.847 59.914 58.100 -0.054 0.000 1.182 4 Y CB -0.294 38.140 38.460 -0.042 0.000 0.983 4 Y HN 0.309 nan 8.280 nan 0.000 0.524 5 D N -0.025 120.377 120.400 0.003 0.000 2.104 5 D HA -0.205 4.436 4.640 0.002 0.000 0.194 5 D C 2.316 178.535 176.300 -0.136 0.000 0.994 5 D CA 1.597 55.555 54.000 -0.071 0.000 0.830 5 D CB -0.638 40.157 40.800 -0.009 0.000 0.959 5 D HN 0.459 nan 8.370 nan 0.000 0.452 6 A N 1.150 123.905 122.820 -0.107 0.000 1.883 6 A HA -0.106 4.216 4.320 0.002 0.000 0.217 6 A C 2.341 179.826 177.584 -0.165 0.000 1.186 6 A CA 2.588 54.554 52.037 -0.118 0.000 0.624 6 A CB -0.834 18.106 19.000 -0.101 0.000 0.822 6 A HN 0.251 nan 8.150 nan 0.000 0.444 7 A N -0.166 122.533 122.820 -0.201 0.000 1.877 7 A HA 0.144 4.465 4.320 0.002 0.000 0.216 7 A C 2.467 179.888 177.584 -0.272 0.000 1.186 7 A CA 2.163 54.059 52.037 -0.234 0.000 0.620 7 A CB -1.083 17.777 19.000 -0.233 0.000 0.822 7 A HN 1.195 nan 8.150 nan 0.000 0.443 8 A N -0.912 121.679 122.820 -0.382 0.000 2.178 8 A HA -0.133 4.188 4.320 0.002 0.000 0.218 8 A C 1.968 179.424 177.584 -0.214 0.000 1.157 8 A CA 1.347 53.168 52.037 -0.361 0.000 0.689 8 A CB -0.427 18.272 19.000 -0.502 0.000 0.787 8 A HN 0.687 nan 8.150 nan 0.000 0.465 9 Q N -0.588 119.105 119.800 -0.178 0.000 2.389 9 Q HA 0.162 4.503 4.340 0.002 0.000 0.204 9 Q C -0.154 175.775 176.000 -0.119 0.000 0.944 9 Q CA -0.026 55.701 55.803 -0.127 0.000 0.908 9 Q CB -0.082 28.593 28.738 -0.105 0.000 1.002 9 Q HN 0.596 nan 8.270 nan 0.000 0.493 10 L N 3.116 124.256 121.223 -0.139 0.000 2.562 10 L HA 0.012 4.353 4.340 0.002 0.000 0.271 10 L C 0.884 177.685 176.870 -0.116 0.000 1.167 10 L CA -0.085 54.674 54.840 -0.134 0.000 0.917 10 L CB -0.078 41.887 42.059 -0.158 0.000 1.187 10 L HN 0.135 nan 8.230 nan 0.000 0.482 11 T N -0.181 114.313 114.554 -0.100 0.000 2.862 11 T HA 0.450 4.801 4.350 0.002 0.000 0.276 11 T C 1.256 175.909 174.700 -0.078 0.000 0.974 11 T CA -0.222 61.829 62.100 -0.082 0.000 0.966 11 T CB 1.621 70.448 68.868 -0.069 0.000 1.072 11 T HN 0.534 nan 8.240 nan 0.000 0.538 12 A N 1.002 123.785 122.820 -0.061 0.000 1.908 12 A HA -0.132 4.189 4.320 0.002 0.000 0.218 12 A C 2.124 179.678 177.584 -0.051 0.000 1.181 12 A CA 1.925 53.932 52.037 -0.051 0.000 0.627 12 A CB -1.154 17.825 19.000 -0.036 0.000 0.818 12 A HN 1.009 nan 8.150 nan 0.000 0.445 13 D N -0.212 120.156 120.400 -0.054 0.000 2.144 13 D HA -0.100 4.542 4.640 0.002 0.000 0.200 13 D C 1.831 178.083 176.300 -0.081 0.000 0.978 13 D CA 1.560 55.526 54.000 -0.057 0.000 0.833 13 D CB -0.621 40.145 40.800 -0.058 0.000 0.961 13 D HN 0.263 nan 8.370 nan 0.000 0.470 14 V N 1.186 121.043 119.914 -0.096 0.000 2.358 14 V HA -0.210 3.911 4.120 0.002 0.000 0.246 14 V C 2.611 178.621 176.094 -0.140 0.000 1.047 14 V CA 1.670 63.894 62.300 -0.126 0.000 1.035 14 V CB -0.495 31.250 31.823 -0.130 0.000 0.658 14 V HN 0.151 nan 8.190 nan 0.000 0.452 15 K N 0.163 120.491 120.400 -0.119 0.000 2.097 15 K HA -0.229 4.092 4.320 0.002 0.000 0.206 15 K C 2.226 178.782 176.600 -0.074 0.000 1.049 15 K CA 1.454 57.671 56.287 -0.117 0.000 0.933 15 K CB -0.196 32.249 32.500 -0.092 0.000 0.717 15 K HN 0.218 nan 8.250 nan 0.000 0.442 16 K N 1.755 122.130 120.400 -0.042 0.000 2.026 16 K HA -0.162 4.159 4.320 0.002 0.000 0.208 16 K C 1.429 178.060 176.600 0.051 0.000 1.048 16 K CA 1.874 58.166 56.287 0.008 0.000 0.929 16 K CB -0.248 32.258 32.500 0.011 0.000 0.713 16 K HN 0.013 nan 8.250 nan 0.000 0.439 17 D N 0.183 120.593 120.400 0.016 0.000 2.144 17 D HA -0.119 4.522 4.640 0.002 0.000 0.199 17 D C 1.942 178.333 176.300 0.153 0.000 0.984 17 D CA 1.001 55.061 54.000 0.100 0.000 0.834 17 D CB -0.076 40.629 40.800 -0.158 0.000 0.955 17 D HN 0.207 nan 8.370 nan 0.000 0.465 18 L N 0.341 121.523 121.223 -0.068 0.000 2.017 18 L HA -0.129 4.212 4.340 0.002 0.000 0.208 18 L C 2.626 179.508 176.870 0.020 0.000 1.073 18 L CA 1.177 55.878 54.840 -0.231 0.000 0.745 18 L CB -0.211 41.560 42.059 -0.480 0.000 0.894 18 L HN -0.058 nan 8.230 nan 0.000 0.432 19 R N -0.211 120.312 120.500 0.039 0.000 2.081 19 R HA -0.150 4.191 4.340 0.002 0.000 0.235 19 R C 1.947 178.349 176.300 0.171 0.000 1.131 19 R CA 1.513 57.691 56.100 0.129 0.000 0.960 19 R CB -0.398 29.951 30.300 0.081 0.000 0.856 19 R HN 0.340 nan 8.270 nan 0.000 0.436 20 D N 0.201 120.694 120.400 0.154 0.000 2.117 20 D HA -0.131 4.510 4.640 0.002 0.000 0.197 20 D C 2.080 178.396 176.300 0.025 0.000 0.987 20 D CA 1.928 56.022 54.000 0.156 0.000 0.829 20 D CB -0.245 40.710 40.800 0.259 0.000 0.961 20 D HN 0.219 nan 8.370 nan 0.000 0.460 21 S N -0.520 115.107 115.700 -0.121 0.000 2.387 21 S HA -0.136 4.336 4.470 0.002 0.000 0.226 21 S C 2.025 176.497 174.600 -0.213 0.000 1.026 21 S CA 0.299 58.059 58.200 -0.734 0.000 0.972 21 S CB -0.900 61.931 63.200 -0.615 0.000 0.814 21 S HN 0.511 nan 8.310 nan 0.000 0.477 22 W N 2.539 123.840 121.300 0.002 0.000 2.425 22 W HA 0.046 4.706 4.660 0.000 0.000 0.277 22 W C 1.771 178.289 176.519 -0.003 0.000 1.231 22 W CA 0.942 58.336 57.345 0.081 0.000 1.248 22 W CB -0.127 29.441 29.460 0.181 0.000 1.117 22 W HN 0.331 nan 8.180 nan 0.000 0.568 23 K N 0.007 120.399 120.400 -0.014 0.000 2.152 23 K HA -0.192 4.129 4.320 0.002 0.000 0.206 23 K C 1.730 178.222 176.600 -0.179 0.000 1.048 23 K CA 1.710 57.944 56.287 -0.088 0.000 0.933 23 K CB -0.144 32.370 32.500 0.024 0.000 0.721 23 K HN 0.067 nan 8.250 nan 0.000 0.447 24 V N 1.267 121.090 119.914 -0.150 0.000 2.403 24 V HA -0.142 3.979 4.120 0.002 0.000 0.239 24 V C 2.062 178.010 176.094 -0.242 0.000 1.041 24 V CA 1.330 63.566 62.300 -0.107 0.000 1.051 24 V CB -0.318 31.588 31.823 0.139 0.000 0.704 24 V HN 0.341 nan 8.190 nan 0.000 0.472 25 I N -0.019 120.358 120.570 -0.321 0.000 2.493 25 I HA 0.042 4.213 4.170 0.002 0.000 0.254 25 I C 2.048 177.745 176.117 -0.699 0.000 1.160 25 I CA 1.835 62.901 61.300 -0.391 0.000 1.445 25 I CB -0.831 36.973 38.000 -0.327 0.000 1.086 25 I HN 0.240 nan 8.210 nan 0.000 0.433 26 G N 1.076 109.136 108.800 -1.233 0.000 2.920 26 G HA2 -0.090 3.871 3.960 0.002 0.000 0.208 26 G HA3 -0.090 3.871 3.960 0.002 0.000 0.208 26 G C 1.636 176.043 174.900 -0.821 0.000 1.159 26 G CA 0.603 44.642 45.100 -1.768 0.000 0.784 26 G HN 0.585 nan 8.290 nan 0.000 0.535 27 S N -0.684 114.697 115.700 -0.532 0.000 2.461 27 S HA 0.001 4.473 4.470 0.002 0.000 0.228 27 S C 0.749 175.217 174.600 -0.221 0.000 1.005 27 S CA 0.672 58.692 58.200 -0.299 0.000 0.942 27 S CB 0.290 63.366 63.200 -0.206 0.000 0.776 27 S HN 0.149 nan 8.310 nan 0.000 0.514 28 D N 0.876 121.132 120.400 -0.240 0.000 2.441 28 D HA 0.360 5.002 4.640 0.002 0.000 0.287 28 D C 0.603 176.794 176.300 -0.182 0.000 1.198 28 D CA -0.385 53.517 54.000 -0.164 0.000 0.894 28 D CB 0.603 41.327 40.800 -0.128 0.000 1.070 28 D HN 0.119 nan 8.370 nan 0.000 0.499 29 K N 1.010 121.299 120.400 -0.185 0.000 2.057 29 K HA -0.158 4.163 4.320 0.002 0.000 0.207 29 K C 1.756 178.303 176.600 -0.088 0.000 1.049 29 K CA 0.883 57.067 56.287 -0.172 0.000 0.931 29 K CB 0.359 32.737 32.500 -0.203 0.000 0.714 29 K HN 0.195 nan 8.250 nan 0.000 0.440 30 K N 0.581 120.953 120.400 -0.047 0.000 2.025 30 K HA -0.124 4.197 4.320 0.002 0.000 0.207 30 K C 2.199 178.777 176.600 -0.036 0.000 1.049 30 K CA 1.621 57.897 56.287 -0.018 0.000 0.933 30 K CB -0.278 32.222 32.500 0.000 0.000 0.714 30 K HN 0.195 nan 8.250 nan 0.000 0.438 31 G N 0.906 109.674 108.800 -0.053 0.000 2.414 31 G HA2 -0.233 3.728 3.960 0.002 0.000 0.215 31 G HA3 -0.233 3.728 3.960 0.002 0.000 0.215 31 G C 1.307 176.163 174.900 -0.074 0.000 1.188 31 G CA 0.746 45.812 45.100 -0.057 0.000 0.783 31 G HN 0.302 nan 8.290 nan 0.000 0.537 32 N N 1.129 119.767 118.700 -0.103 0.000 2.331 32 N HA -0.044 4.697 4.740 0.002 0.000 0.180 32 N C 2.287 177.729 175.510 -0.113 0.000 1.019 32 N CA 1.047 54.025 53.050 -0.121 0.000 0.881 32 N CB -0.425 37.961 38.487 -0.168 0.000 0.972 32 N HN 0.326 nan 8.380 nan 0.000 0.435 33 G N 0.752 109.495 108.800 -0.095 0.000 2.404 33 G HA2 -0.139 3.822 3.960 0.002 0.000 0.215 33 G HA3 -0.139 3.822 3.960 0.002 0.000 0.215 33 G C 1.672 176.531 174.900 -0.069 0.000 1.174 33 G CA 0.463 45.515 45.100 -0.080 0.000 0.780 33 G HN 0.164 nan 8.290 nan 0.000 0.537 34 V N 1.547 121.434 119.914 -0.046 0.000 2.427 34 V HA -0.086 4.035 4.120 0.002 0.000 0.248 34 V C 3.300 179.359 176.094 -0.058 0.000 1.051 34 V CA 1.852 64.135 62.300 -0.029 0.000 1.048 34 V CB -0.667 31.153 31.823 -0.006 0.000 0.666 34 V HN 0.464 nan 8.190 nan 0.000 0.456 35 A N -0.305 122.473 122.820 -0.071 0.000 1.902 35 A HA -0.166 4.156 4.320 0.002 0.000 0.217 35 A C 2.241 179.754 177.584 -0.117 0.000 1.181 35 A CA 1.731 53.719 52.037 -0.081 0.000 0.623 35 A CB -0.504 18.448 19.000 -0.081 0.000 0.818 35 A HN 0.480 nan 8.150 nan 0.000 0.443 36 L N -1.147 119.993 121.223 -0.139 0.000 1.989 36 L HA -0.240 4.102 4.340 0.002 0.000 0.211 36 L C 2.905 179.622 176.870 -0.254 0.000 1.071 36 L CA 1.460 56.192 54.840 -0.179 0.000 0.749 36 L CB -0.439 41.516 42.059 -0.173 0.000 0.890 36 L HN 0.354 nan 8.230 nan 0.000 0.431 37 M N -0.531 118.903 119.600 -0.276 0.000 2.086 37 M HA -0.154 4.328 4.480 0.002 0.000 0.261 37 M C 2.558 178.480 176.300 -0.631 0.000 1.067 37 M CA 2.392 57.379 55.300 -0.521 0.000 1.116 37 M CB -1.672 30.733 32.600 -0.325 0.000 1.348 37 M HN 0.441 nan 8.290 nan 0.000 0.407 38 T N -2.807 111.610 114.554 -0.229 0.000 2.833 38 T HA -0.092 4.259 4.350 0.002 0.000 0.269 38 T C 1.773 176.420 174.700 -0.089 0.000 1.054 38 T CA 1.886 63.958 62.100 -0.048 0.000 1.135 38 T CB -0.867 68.011 68.868 0.017 0.000 0.869 38 T HN 0.285 nan 8.240 nan 0.000 0.466 39 T N 2.097 116.563 114.554 -0.147 0.000 2.821 39 T HA 0.089 4.440 4.350 0.002 0.000 0.267 39 T C 1.766 176.380 174.700 -0.144 0.000 1.046 39 T CA 1.046 63.078 62.100 -0.113 0.000 1.139 39 T CB -0.477 68.325 68.868 -0.111 0.000 0.871 39 T HN 0.253 nan 8.240 nan 0.000 0.454 40 L N 0.694 121.745 121.223 -0.288 0.000 2.017 40 L HA -0.012 4.330 4.340 0.002 0.000 0.208 40 L C 1.820 178.588 176.870 -0.171 0.000 1.073 40 L CA 1.841 56.502 54.840 -0.299 0.000 0.745 40 L CB -0.791 40.961 42.059 -0.511 0.000 0.894 40 L HN 0.135 nan 8.230 nan 0.000 0.432 41 F N -0.099 119.806 119.950 -0.074 0.000 2.234 41 F HA -0.001 4.526 4.527 0.001 0.000 0.299 41 F C 2.497 178.280 175.800 -0.028 0.000 1.087 41 F CA 0.701 58.669 58.000 -0.053 0.000 1.340 41 F CB -1.623 37.327 39.000 -0.083 0.000 1.031 41 F HN 0.204 nan 8.300 nan 0.000 0.500 42 A N -0.030 122.867 122.820 0.128 0.000 1.872 42 A HA -0.116 4.205 4.320 0.002 0.000 0.214 42 A C 1.884 179.497 177.584 0.050 0.000 1.187 42 A CA 1.840 53.920 52.037 0.072 0.000 0.614 42 A CB -0.661 18.360 19.000 0.035 0.000 0.826 42 A HN 0.222 nan 8.150 nan 0.000 0.442 43 D N -0.378 120.039 120.400 0.029 0.000 2.249 43 D HA 0.019 4.661 4.640 0.002 0.000 0.205 43 D C -0.239 176.085 176.300 0.041 0.000 0.962 43 D CA 0.770 54.783 54.000 0.023 0.000 0.860 43 D CB -0.192 40.608 40.800 0.001 0.000 0.955 43 D HN 0.444 nan 8.370 nan 0.000 0.505 44 N N 0.342 119.080 118.700 0.063 0.000 2.791 44 N HA 0.141 4.883 4.740 0.002 0.000 0.265 44 N C 0.322 175.915 175.510 0.139 0.000 1.580 44 N CA -0.093 53.012 53.050 0.091 0.000 0.809 44 N CB 1.237 39.780 38.487 0.092 0.000 1.178 44 N HN -0.197 nan 8.380 nan 0.000 0.499 45 Q N 0.588 120.453 119.800 0.109 0.000 2.234 45 Q HA -0.215 4.126 4.340 0.002 0.000 0.206 45 Q C 1.762 177.819 176.000 0.094 0.000 0.980 45 Q CA 1.096 56.961 55.803 0.103 0.000 0.869 45 Q CB 0.042 28.813 28.738 0.056 0.000 0.912 45 Q HN 0.584 nan 8.270 nan 0.000 0.436 46 E N 0.282 120.535 120.200 0.088 0.000 2.401 46 E HA -0.158 4.193 4.350 0.002 0.000 0.199 46 E C 1.231 177.880 176.600 0.081 0.000 1.023 46 E CA 1.628 58.064 56.400 0.059 0.000 0.859 46 E CB -0.302 29.433 29.700 0.058 0.000 0.780 46 E HN 0.486 nan 8.360 nan 0.000 0.523 47 T N -1.701 112.986 114.554 0.222 0.000 3.065 47 T HA 0.184 4.535 4.350 0.002 0.000 0.252 47 T C 2.085 177.073 174.700 0.481 0.000 1.099 47 T CA 0.024 62.380 62.100 0.427 0.000 1.063 47 T CB -0.413 68.796 68.868 0.569 0.000 0.948 47 T HN 0.104 nan 8.240 nan 0.000 0.506 48 I N 2.050 122.780 120.570 0.266 0.000 2.194 48 I HA -0.100 4.071 4.170 0.002 0.000 0.246 48 I C 2.962 179.127 176.117 0.080 0.000 1.093 48 I CA 1.504 62.848 61.300 0.073 0.000 1.355 48 I CB -0.829 37.100 38.000 -0.118 0.000 1.046 48 I HN 0.450 nan 8.210 nan 0.000 0.413 49 G N -0.039 108.746 108.800 -0.025 0.000 2.450 49 G HA2 -0.273 3.688 3.960 0.002 0.000 0.220 49 G HA3 -0.273 3.688 3.960 0.002 0.000 0.220 49 G C 1.390 176.248 174.900 -0.069 0.000 1.130 49 G CA 0.610 45.650 45.100 -0.100 0.000 0.760 49 G HN 0.305 nan 8.290 nan 0.000 0.557 50 Y N -0.343 119.971 120.300 0.025 0.000 2.333 50 Y HA 0.101 4.651 4.550 0.001 0.000 0.290 50 Y C 1.433 177.118 175.900 -0.357 0.000 1.144 50 Y CA 0.159 58.150 58.100 -0.181 0.000 1.228 50 Y CB -0.280 37.997 38.460 -0.306 0.000 0.985 50 Y HN 0.214 nan 8.280 nan 0.000 0.542 51 F N 0.474 120.509 119.950 0.141 0.000 2.730 51 F HA 0.178 4.707 4.527 0.003 0.000 0.295 51 F C 1.616 177.392 175.800 -0.039 0.000 1.143 51 F CA -0.606 57.416 58.000 0.038 0.000 1.367 51 F CB -0.360 38.665 39.000 0.042 0.000 0.970 51 F HN 0.015 nan 8.300 nan 0.000 0.514 52 K N 0.398 120.840 120.400 0.069 0.000 2.211 52 K HA -0.234 4.087 4.320 0.002 0.000 0.204 52 K C 2.059 178.673 176.600 0.025 0.000 1.047 52 K CA 1.290 57.591 56.287 0.023 0.000 0.935 52 K CB -0.328 32.173 32.500 0.000 0.000 0.728 52 K HN 0.307 nan 8.250 nan 0.000 0.452 53 R N 1.505 122.027 120.500 0.035 0.000 2.120 53 R HA -0.028 4.313 4.340 0.002 0.000 0.234 53 R C 1.961 178.287 176.300 0.043 0.000 1.123 53 R CA 0.928 57.048 56.100 0.034 0.000 0.975 53 R CB -0.191 30.130 30.300 0.035 0.000 0.866 53 R HN 0.288 nan 8.270 nan 0.000 0.446 54 L N 0.162 121.420 121.223 0.060 0.000 2.552 54 L HA 0.127 4.469 4.340 0.002 0.000 0.227 54 L C 1.359 178.239 176.870 0.017 0.000 1.146 54 L CA 0.435 55.305 54.840 0.050 0.000 0.858 54 L CB -0.591 41.504 42.059 0.061 0.000 0.969 54 L HN 0.536 nan 8.230 nan 0.000 0.451 55 G N 0.791 109.592 108.800 0.003 0.000 2.512 55 G HA2 -0.329 3.632 3.960 0.002 0.000 0.254 55 G HA3 -0.329 3.632 3.960 0.002 0.000 0.254 55 G C -0.282 174.590 174.900 -0.047 0.000 1.199 55 G CA 0.017 45.108 45.100 -0.016 0.000 0.941 55 G HN 0.287 nan 8.290 nan 0.000 0.569 56 D N 1.458 121.832 120.400 -0.044 0.000 2.416 56 D HA 0.327 4.968 4.640 0.002 0.000 0.240 56 D C 2.004 178.257 176.300 -0.079 0.000 1.250 56 D CA 0.544 54.506 54.000 -0.064 0.000 0.967 56 D CB 0.531 41.306 40.800 -0.040 0.000 1.059 56 D HN 1.125 nan 8.370 nan 0.000 0.512 57 V N 1.885 121.707 119.914 -0.153 0.000 3.078 57 V HA -0.138 3.983 4.120 0.002 0.000 0.265 57 V C 1.814 177.855 176.094 -0.089 0.000 1.122 57 V CA 1.480 63.676 62.300 -0.173 0.000 1.141 57 V CB -0.995 30.521 31.823 -0.512 0.000 0.735 57 V HN 0.486 nan 8.190 nan 0.000 0.498 58 S N -0.763 114.887 115.700 -0.082 0.000 2.555 58 S HA -0.060 4.411 4.470 0.002 0.000 0.230 58 S C 1.747 176.342 174.600 -0.010 0.000 0.978 58 S CA 0.561 58.742 58.200 -0.032 0.000 0.934 58 S CB -0.413 62.766 63.200 -0.036 0.000 0.766 58 S HN 0.626 nan 8.310 nan 0.000 0.533 59 Q N 1.170 120.963 119.800 -0.012 0.000 2.436 59 Q HA 0.172 4.514 4.340 0.002 0.000 0.209 59 Q C 1.742 177.749 176.000 0.011 0.000 0.965 59 Q CA 0.674 56.476 55.803 -0.001 0.000 0.910 59 Q CB -0.774 27.962 28.738 -0.003 0.000 0.980 59 Q HN 0.713 nan 8.270 nan 0.000 0.491 60 G N 1.508 110.322 108.800 0.023 0.000 2.611 60 G HA2 -0.455 3.506 3.960 0.002 0.000 0.301 60 G HA3 -0.455 3.506 3.960 0.002 0.000 0.301 60 G C 0.825 175.744 174.900 0.032 0.000 1.233 60 G CA 0.762 45.883 45.100 0.035 0.000 0.993 60 G HN 0.378 nan 8.290 nan 0.000 0.553 61 M N 1.293 120.907 119.600 0.023 0.000 2.202 61 M HA 0.152 4.633 4.480 0.002 0.000 0.262 61 M C 2.734 179.047 176.300 0.021 0.000 1.063 61 M CA 2.850 58.162 55.300 0.021 0.000 1.097 61 M CB -0.763 31.843 32.600 0.011 0.000 1.382 61 M HN 1.239 nan 8.290 nan 0.000 0.413 62 A N -0.370 122.460 122.820 0.017 0.000 2.067 62 A HA -0.065 4.257 4.320 0.002 0.000 0.219 62 A C 1.258 178.853 177.584 0.019 0.000 1.158 62 A CA 0.794 52.840 52.037 0.015 0.000 0.661 62 A CB -0.895 18.110 19.000 0.009 0.000 0.801 62 A HN 0.578 nan 8.150 nan 0.000 0.452 63 N N 1.473 120.186 118.700 0.023 0.000 2.399 63 N HA -0.022 4.719 4.740 0.002 0.000 0.259 63 N C 0.274 175.807 175.510 0.039 0.000 1.160 63 N CA 0.429 53.495 53.050 0.026 0.000 0.946 63 N CB 0.520 39.023 38.487 0.026 0.000 1.156 63 N HN 0.473 nan 8.380 nan 0.000 0.489 64 D N 3.988 124.409 120.400 0.035 0.000 2.149 64 D HA -0.217 4.424 4.640 0.002 0.000 0.198 64 D C 0.816 177.151 176.300 0.059 0.000 0.990 64 D CA 1.442 55.468 54.000 0.042 0.000 0.839 64 D CB 0.123 40.943 40.800 0.034 0.000 0.948 64 D HN 0.490 nan 8.370 nan 0.000 0.460 65 K N -0.370 120.066 120.400 0.061 0.000 2.097 65 K HA -0.033 4.289 4.320 0.002 0.000 0.205 65 K C 2.212 178.885 176.600 0.121 0.000 1.050 65 K CA 0.480 56.817 56.287 0.083 0.000 0.938 65 K CB -0.126 32.414 32.500 0.067 0.000 0.718 65 K HN 0.066 nan 8.250 nan 0.000 0.442 66 L N 1.453 122.739 121.223 0.104 0.000 2.093 66 L HA -0.097 4.244 4.340 0.002 0.000 0.208 66 L C 2.278 179.242 176.870 0.158 0.000 1.085 66 L CA 1.545 56.468 54.840 0.138 0.000 0.755 66 L CB -0.306 41.815 42.059 0.104 0.000 0.904 66 L HN -0.000 nan 8.230 nan 0.000 0.435 67 R N -0.765 119.799 120.500 0.107 0.000 2.075 67 R HA -0.100 4.242 4.340 0.002 0.000 0.232 67 R C 2.189 178.549 176.300 0.099 0.000 1.126 67 R CA 1.340 57.492 56.100 0.087 0.000 0.963 67 R CB -0.746 29.590 30.300 0.060 0.000 0.858 67 R HN 0.539 nan 8.270 nan 0.000 0.435 68 G N -0.760 108.105 108.800 0.109 0.000 2.418 68 G HA2 -0.343 3.618 3.960 0.002 0.000 0.217 68 G HA3 -0.343 3.618 3.960 0.002 0.000 0.217 68 G C 1.232 176.211 174.900 0.131 0.000 1.158 68 G CA 1.315 46.478 45.100 0.106 0.000 0.771 68 G HN 0.519 nan 8.290 nan 0.000 0.545 69 H N 0.881 120.003 119.070 0.087 0.000 2.326 69 H HA -0.002 4.555 4.556 0.001 0.000 0.301 69 H C 2.717 178.098 175.328 0.090 0.000 1.081 69 H CA 2.031 58.143 56.048 0.106 0.000 1.334 69 H CB -0.097 29.748 29.762 0.140 0.000 1.385 69 H HN 0.273 nan 8.280 nan 0.000 0.504 70 S N 0.052 115.790 115.700 0.062 0.000 2.368 70 S HA -0.118 4.353 4.470 0.002 0.000 0.225 70 S C 2.273 176.850 174.600 -0.037 0.000 1.030 70 S CA 1.398 59.586 58.200 -0.020 0.000 0.999 70 S CB -0.230 63.000 63.200 0.051 0.000 0.844 70 S HN 0.405 nan 8.310 nan 0.000 0.459 71 I N 1.369 121.958 120.570 0.032 0.000 2.202 71 I HA -0.174 3.997 4.170 0.002 0.000 0.242 71 I C 2.468 178.695 176.117 0.184 0.000 1.091 71 I CA 1.163 62.523 61.300 0.101 0.000 1.368 71 I CB -0.768 37.319 38.000 0.144 0.000 1.058 71 I HN 0.266 nan 8.210 nan 0.000 0.410 72 T N 1.329 115.950 114.554 0.112 0.000 2.788 72 T HA -0.182 4.170 4.350 0.002 0.000 0.268 72 T C 1.943 176.660 174.700 0.029 0.000 1.044 72 T CA 1.175 63.348 62.100 0.121 0.000 1.139 72 T CB -0.334 68.559 68.868 0.042 0.000 0.867 72 T HN 0.322 nan 8.240 nan 0.000 0.454 73 L N 0.390 121.530 121.223 -0.138 0.000 2.083 73 L HA -0.073 4.268 4.340 0.002 0.000 0.209 73 L C 2.194 178.979 176.870 -0.142 0.000 1.083 73 L CA 1.295 56.014 54.840 -0.201 0.000 0.752 73 L CB -0.329 41.563 42.059 -0.278 0.000 0.899 73 L HN 0.174 nan 8.230 nan 0.000 0.433 74 M N -1.403 118.157 119.600 -0.066 0.000 2.374 74 M HA -0.176 4.305 4.480 0.002 0.000 0.264 74 M C 1.979 178.222 176.300 -0.095 0.000 1.067 74 M CA 1.517 56.804 55.300 -0.022 0.000 1.103 74 M CB -1.057 31.511 32.600 -0.053 0.000 1.402 74 M HN 0.317 nan 8.290 nan 0.000 0.444 75 Y N -0.052 120.246 120.300 -0.004 0.000 2.475 75 Y HA 0.065 4.617 4.550 0.003 0.000 0.289 75 Y C 2.443 178.261 175.900 -0.137 0.000 1.121 75 Y CA 0.882 58.982 58.100 -0.001 0.000 1.257 75 Y CB -0.452 38.022 38.460 0.023 0.000 1.026 75 Y HN 0.246 nan 8.280 nan 0.000 0.555 76 A N -0.045 122.648 122.820 -0.212 0.000 1.897 76 A HA -0.095 4.226 4.320 0.002 0.000 0.215 76 A C 2.093 179.118 177.584 -0.932 0.000 1.181 76 A CA 1.172 52.793 52.037 -0.694 0.000 0.620 76 A CB -0.830 17.475 19.000 -1.159 0.000 0.821 76 A HN 0.443 nan 8.150 nan 0.000 0.443 77 L N -0.974 119.863 121.223 -0.643 0.000 2.093 77 L HA -0.198 4.143 4.340 0.002 0.000 0.208 77 L C 2.820 179.253 176.870 -0.727 0.000 1.085 77 L CA 1.594 56.061 54.840 -0.621 0.000 0.755 77 L CB -0.487 41.302 42.059 -0.449 0.000 0.904 77 L HN 0.479 nan 8.230 nan 0.000 0.435 78 Q N 0.800 120.291 119.800 -0.516 0.000 2.096 78 Q HA -0.241 4.100 4.340 0.002 0.000 0.204 78 Q C 1.999 177.899 176.000 -0.167 0.000 0.982 78 Q CA 1.877 57.513 55.803 -0.278 0.000 0.850 78 Q CB -0.278 28.512 28.738 0.087 0.000 0.901 78 Q HN 0.314 nan 8.270 nan 0.000 0.422 79 N N -0.614 118.016 118.700 -0.117 0.000 2.043 79 N HA -0.156 4.585 4.740 0.002 0.000 0.193 79 N C 1.379 176.942 175.510 0.088 0.000 1.037 79 N CA 1.526 54.584 53.050 0.012 0.000 0.851 79 N CB -0.360 38.169 38.487 0.070 0.000 1.027 79 N HN 0.247 nan 8.380 nan 0.000 0.422 80 F N 1.357 121.263 119.950 -0.073 0.000 2.095 80 F HA -0.102 4.426 4.527 0.001 0.000 0.298 80 F C 2.382 178.069 175.800 -0.188 0.000 1.104 80 F CA 0.381 58.314 58.000 -0.112 0.000 1.232 80 F CB -0.988 37.924 39.000 -0.148 0.000 0.987 80 F HN 0.040 nan 8.300 nan 0.000 0.475 81 I N 0.253 120.755 120.570 -0.114 0.000 2.208 81 I HA -0.262 3.909 4.170 0.002 0.000 0.245 81 I C 1.900 177.966 176.117 -0.086 0.000 1.097 81 I CA 1.519 62.688 61.300 -0.217 0.000 1.363 81 I CB -1.233 36.474 38.000 -0.489 0.000 1.051 81 I HN 0.109 nan 8.210 nan 0.000 0.413 82 D N 0.352 120.731 120.400 -0.035 0.000 2.264 82 D HA -0.125 4.516 4.640 0.002 0.000 0.208 82 D C 1.874 178.189 176.300 0.024 0.000 0.966 82 D CA 0.755 54.766 54.000 0.018 0.000 0.864 82 D CB -0.035 40.794 40.800 0.049 0.000 0.933 82 D HN 0.366 nan 8.370 nan 0.000 0.499 83 Q N -0.038 119.782 119.800 0.033 0.000 2.319 83 Q HA 0.174 4.515 4.340 0.002 0.000 0.202 83 Q C 2.223 178.220 176.000 -0.006 0.000 0.896 83 Q CA -0.153 55.669 55.803 0.032 0.000 0.942 83 Q CB 0.223 29.002 28.738 0.070 0.000 1.083 83 Q HN 0.369 nan 8.270 nan 0.000 0.510 84 L N 0.602 121.805 121.223 -0.034 0.000 2.081 84 L HA -0.221 4.120 4.340 0.002 0.000 0.212 84 L C 1.173 178.007 176.870 -0.060 0.000 1.080 84 L CA 1.286 56.084 54.840 -0.070 0.000 0.754 84 L CB -0.215 41.789 42.059 -0.093 0.000 0.893 84 L HN 0.124 nan 8.230 nan 0.000 0.433 85 D N -0.791 119.588 120.400 -0.035 0.000 2.355 85 D HA -0.033 4.608 4.640 0.002 0.000 0.218 85 D C 0.588 176.877 176.300 -0.018 0.000 1.004 85 D CA 0.539 54.521 54.000 -0.028 0.000 0.880 85 D CB -0.042 40.749 40.800 -0.015 0.000 0.911 85 D HN 0.141 nan 8.370 nan 0.000 0.528 86 N N 0.469 119.163 118.700 -0.010 0.000 2.682 86 N HA 0.149 4.890 4.740 0.002 0.000 0.252 86 N C -2.156 173.362 175.510 0.013 0.000 1.081 86 N CA -1.875 51.181 53.050 0.010 0.000 0.844 86 N CB 1.914 40.414 38.487 0.022 0.000 1.167 86 N HN -0.272 nan 8.380 nan 0.000 0.523 87 P HA -0.130 nan 4.420 nan 0.000 0.217 87 P C 0.611 177.978 177.300 0.112 0.000 1.151 87 P CA 1.205 64.298 63.100 -0.011 0.000 0.849 87 P CB 0.452 32.070 31.700 -0.137 0.000 0.787 88 D N -0.945 119.555 120.400 0.166 0.000 2.144 88 D HA -0.135 4.506 4.640 0.002 0.000 0.200 88 D C 1.307 177.650 176.300 0.072 0.000 0.978 88 D CA 1.105 55.188 54.000 0.137 0.000 0.833 88 D CB -0.379 40.473 40.800 0.086 0.000 0.961 88 D HN 0.215 nan 8.370 nan 0.000 0.470 89 D N 0.424 120.857 120.400 0.054 0.000 2.162 89 D HA -0.072 4.569 4.640 0.002 0.000 0.203 89 D C 2.171 178.502 176.300 0.051 0.000 0.967 89 D CA 0.097 54.124 54.000 0.044 0.000 0.840 89 D CB -0.220 40.604 40.800 0.040 0.000 0.972 89 D HN 0.112 nan 8.370 nan 0.000 0.482 90 L N 0.765 122.009 121.223 0.036 0.000 2.017 90 L HA -0.134 4.207 4.340 0.002 0.000 0.208 90 L C 2.169 179.039 176.870 0.001 0.000 1.073 90 L CA 1.365 56.213 54.840 0.014 0.000 0.745 90 L CB -0.518 41.508 42.059 -0.054 0.000 0.894 90 L HN -0.139 nan 8.230 nan 0.000 0.432 91 V N -0.183 119.740 119.914 0.015 0.000 2.332 91 V HA -0.357 3.764 4.120 0.002 0.000 0.248 91 V C 2.874 178.981 176.094 0.022 0.000 1.055 91 V CA 1.756 64.068 62.300 0.019 0.000 1.038 91 V CB -1.024 30.852 31.823 0.088 0.000 0.651 91 V HN 0.874 nan 8.190 nan 0.000 0.450 92 C N -1.270 118.048 119.300 0.031 0.000 2.446 92 C HA 0.008 4.469 4.460 0.002 0.000 0.279 92 C C 2.451 177.453 174.990 0.020 0.000 1.366 92 C CA 0.455 59.483 59.018 0.017 0.000 1.763 92 C CB -1.250 26.496 27.740 0.009 0.000 1.929 92 C HN 0.322 nan 8.230 nan 0.000 0.509 93 V N 0.950 120.903 119.914 0.065 0.000 2.649 93 V HA -0.074 4.047 4.120 0.002 0.000 0.248 93 V C 2.819 179.053 176.094 0.233 0.000 1.054 93 V CA 1.685 64.047 62.300 0.104 0.000 1.073 93 V CB -0.460 31.508 31.823 0.241 0.000 0.699 93 V HN 0.499 nan 8.190 nan 0.000 0.463 94 V N 0.220 120.253 119.914 0.198 0.000 2.343 94 V HA -0.259 3.862 4.120 0.002 0.000 0.247 94 V C 2.438 178.597 176.094 0.109 0.000 1.051 94 V CA 2.101 64.483 62.300 0.136 0.000 1.036 94 V CB -0.524 31.218 31.823 -0.135 0.000 0.654 94 V HN 0.621 nan 8.190 nan 0.000 0.451 95 E N -0.416 119.808 120.200 0.040 0.000 2.150 95 E HA -0.212 4.139 4.350 0.002 0.000 0.193 95 E C 2.281 178.893 176.600 0.021 0.000 0.985 95 E CA 0.734 57.144 56.400 0.017 0.000 0.814 95 E CB -0.119 29.580 29.700 -0.003 0.000 0.752 95 E HN 0.380 nan 8.360 nan 0.000 0.466 96 K N 0.818 121.210 120.400 -0.013 0.000 2.001 96 K HA -0.149 4.172 4.320 0.002 0.000 0.208 96 K C 1.820 178.397 176.600 -0.039 0.000 1.048 96 K CA 1.373 57.604 56.287 -0.093 0.000 0.932 96 K CB -0.261 32.095 32.500 -0.240 0.000 0.715 96 K HN 0.245 nan 8.250 nan 0.000 0.437 97 Y N 0.573 120.968 120.300 0.160 0.000 2.352 97 Y HA -0.135 4.417 4.550 0.003 0.000 0.292 97 Y C 2.365 178.423 175.900 0.265 0.000 1.136 97 Y CA 0.656 58.895 58.100 0.232 0.000 1.227 97 Y CB -0.136 38.522 38.460 0.329 0.000 0.991 97 Y HN 0.207 nan 8.280 nan 0.000 0.545 98 A N -0.205 122.771 122.820 0.259 0.000 1.902 98 A HA -0.162 4.159 4.320 0.002 0.000 0.217 98 A C 2.320 179.986 177.584 0.137 0.000 1.181 98 A CA 1.845 53.952 52.037 0.116 0.000 0.623 98 A CB -1.151 17.845 19.000 -0.006 0.000 0.818 98 A HN 0.241 nan 8.150 nan 0.000 0.443 99 V N 0.806 120.778 119.914 0.096 0.000 2.392 99 V HA -0.329 3.792 4.120 0.002 0.000 0.249 99 V C 2.124 178.253 176.094 0.059 0.000 1.059 99 V CA 2.336 64.670 62.300 0.057 0.000 1.051 99 V CB -1.241 30.597 31.823 0.025 0.000 0.658 99 V HN 0.663 nan 8.190 nan 0.000 0.455 100 N N -0.802 117.951 118.700 0.088 0.000 2.205 100 N HA -0.184 4.557 4.740 0.002 0.000 0.186 100 N C 1.691 177.107 175.510 -0.156 0.000 1.015 100 N CA 1.437 54.479 53.050 -0.014 0.000 0.862 100 N CB -0.159 38.337 38.487 0.014 0.000 0.986 100 N HN 0.648 nan 8.380 nan 0.000 0.429 101 H N -0.475 118.644 119.070 0.081 0.000 2.486 101 H HA 0.218 4.776 4.556 0.002 0.000 0.287 101 H C 1.762 177.091 175.328 0.002 0.000 1.010 101 H CA 0.373 56.454 56.048 0.055 0.000 1.324 101 H CB 0.231 30.061 29.762 0.113 0.000 1.446 101 H HN 0.117 nan 8.280 nan 0.000 0.537 102 I N 0.733 121.361 120.570 0.096 0.000 2.286 102 I HA -0.243 3.928 4.170 0.002 0.000 0.248 102 I C 2.197 178.325 176.117 0.018 0.000 1.115 102 I CA 1.707 63.032 61.300 0.042 0.000 1.392 102 I CB -0.292 37.724 38.000 0.026 0.000 1.065 102 I HN 0.421 nan 8.210 nan 0.000 0.418 103 T N -1.535 113.024 114.554 0.007 0.000 2.929 103 T HA -0.154 4.197 4.350 0.002 0.000 0.271 103 T C 1.774 176.464 174.700 -0.016 0.000 1.085 103 T CA 0.920 63.017 62.100 -0.005 0.000 1.125 103 T CB -0.256 68.606 68.868 -0.011 0.000 0.874 103 T HN 0.138 nan 8.240 nan 0.000 0.494 104 R N 0.508 120.987 120.500 -0.036 0.000 2.359 104 R HA 0.300 4.641 4.340 0.002 0.000 0.231 104 R C 0.151 176.418 176.300 -0.056 0.000 0.913 104 R CA -0.169 55.895 56.100 -0.061 0.000 1.075 104 R CB -0.015 30.203 30.300 -0.138 0.000 1.087 104 R HN 0.087 nan 8.270 nan 0.000 0.515 105 K N 0.254 120.644 120.400 -0.018 0.000 3.071 105 K HA -0.171 4.150 4.320 0.002 0.000 0.265 105 K C -0.640 175.942 176.600 -0.030 0.000 1.060 105 K CA 0.604 56.892 56.287 0.002 0.000 0.767 105 K CB -1.612 30.912 32.500 0.040 0.000 1.241 105 K HN 0.156 nan 8.250 nan 0.000 0.486 106 I N 1.582 122.127 120.570 -0.042 0.000 2.312 106 I HA 0.050 4.221 4.170 0.002 0.000 0.291 106 I C 1.507 177.650 176.117 0.043 0.000 1.031 106 I CA -0.257 61.019 61.300 -0.040 0.000 1.293 106 I CB 0.853 38.889 38.000 0.060 0.000 1.403 106 I HN 0.209 nan 8.210 nan 0.000 0.484 107 S N 5.125 120.855 115.700 0.050 0.000 2.624 107 S HA 0.447 4.918 4.470 0.002 0.000 0.263 107 S C 1.326 175.972 174.600 0.077 0.000 1.287 107 S CA -0.061 58.173 58.200 0.055 0.000 0.990 107 S CB 1.451 64.688 63.200 0.060 0.000 0.950 107 S HN 0.677 nan 8.310 nan 0.000 0.561 108 A N 1.380 124.228 122.820 0.046 0.000 1.908 108 A HA 0.120 4.441 4.320 0.002 0.000 0.218 108 A C 2.398 180.045 177.584 0.106 0.000 1.181 108 A CA 1.885 53.951 52.037 0.049 0.000 0.627 108 A CB -1.724 17.283 19.000 0.012 0.000 0.818 108 A HN 1.347 nan 8.150 nan 0.000 0.445 109 A N -0.287 122.585 122.820 0.085 0.000 1.902 109 A HA -0.164 4.157 4.320 0.002 0.000 0.217 109 A C 1.923 179.572 177.584 0.108 0.000 1.181 109 A CA 1.642 53.732 52.037 0.087 0.000 0.623 109 A CB -0.502 18.540 19.000 0.069 0.000 0.818 109 A HN 0.642 nan 8.150 nan 0.000 0.443 110 E N -1.554 118.718 120.200 0.120 0.000 2.106 110 E HA -0.138 4.213 4.350 0.002 0.000 0.192 110 E C 1.710 178.390 176.600 0.133 0.000 0.984 110 E CA 1.050 57.525 56.400 0.126 0.000 0.806 110 E CB -0.236 29.535 29.700 0.118 0.000 0.750 110 E HN 0.695 nan 8.360 nan 0.000 0.458 111 F N 1.054 121.005 119.950 0.003 0.000 2.216 111 F HA -0.064 4.465 4.527 0.004 0.000 0.300 111 F C 2.153 177.951 175.800 -0.003 0.000 1.085 111 F CA 1.466 59.452 58.000 -0.023 0.000 1.326 111 F CB -0.181 38.776 39.000 -0.072 0.000 1.027 111 F HN -0.027 nan 8.300 nan 0.000 0.497 112 G N -0.173 108.732 108.800 0.174 0.000 2.535 112 G HA2 -0.230 3.731 3.960 0.002 0.000 0.218 112 G HA3 -0.230 3.731 3.960 0.002 0.000 0.218 112 G C 1.587 176.498 174.900 0.019 0.000 1.122 112 G CA 0.356 45.514 45.100 0.097 0.000 0.769 112 G HN 0.322 nan 8.290 nan 0.000 0.549 113 K N -0.480 119.920 120.400 0.001 0.000 2.442 113 K HA 0.029 4.350 4.320 0.002 0.000 0.198 113 K C 1.953 178.515 176.600 -0.062 0.000 1.042 113 K CA 0.202 56.484 56.287 -0.008 0.000 0.958 113 K CB -0.036 32.479 32.500 0.025 0.000 0.766 113 K HN 0.330 nan 8.250 nan 0.000 0.474 114 I N 1.804 122.292 120.570 -0.135 0.000 2.830 114 I HA -0.182 3.989 4.170 0.002 0.000 0.263 114 I C 1.300 177.356 176.117 -0.103 0.000 1.230 114 I CA 0.968 62.163 61.300 -0.174 0.000 1.480 114 I CB -0.197 37.614 38.000 -0.316 0.000 1.095 114 I HN 0.128 nan 8.210 nan 0.000 0.455 115 N N 0.857 119.529 118.700 -0.046 0.000 2.166 115 N HA -0.125 4.616 4.740 0.002 0.000 0.186 115 N C 1.893 177.394 175.510 -0.015 0.000 1.019 115 N CA 1.422 54.470 53.050 -0.003 0.000 0.856 115 N CB -0.668 37.839 38.487 0.033 0.000 0.993 115 N HN 0.526 nan 8.380 nan 0.000 0.426 116 G N 1.939 110.724 108.800 -0.024 0.000 2.453 116 G HA2 -0.169 3.793 3.960 0.002 0.000 0.215 116 G HA3 -0.169 3.793 3.960 0.002 0.000 0.215 116 G C -0.723 174.148 174.900 -0.049 0.000 1.201 116 G CA 0.562 45.648 45.100 -0.024 0.000 0.784 116 G HN 0.333 nan 8.290 nan 0.000 0.545 117 P HA -0.047 nan 4.420 nan 0.000 0.215 117 P C 1.954 179.181 177.300 -0.122 0.000 1.153 117 P CA 0.769 63.804 63.100 -0.108 0.000 0.853 117 P CB -0.054 31.557 31.700 -0.149 0.000 0.788 118 I N -0.472 120.018 120.570 -0.133 0.000 2.179 118 I HA -0.274 3.897 4.170 0.002 0.000 0.242 118 I C 2.483 178.514 176.117 -0.143 0.000 1.088 118 I CA 1.521 62.707 61.300 -0.191 0.000 1.357 118 I CB -0.502 37.384 38.000 -0.190 0.000 1.051 118 I HN -0.036 nan 8.210 nan 0.000 0.409 119 K N 1.514 121.878 120.400 -0.060 0.000 2.063 119 K HA -0.226 4.095 4.320 0.002 0.000 0.208 119 K C 2.113 178.703 176.600 -0.016 0.000 1.048 119 K CA 1.609 57.891 56.287 -0.008 0.000 0.928 119 K CB 0.031 32.543 32.500 0.019 0.000 0.713 119 K HN 0.244 nan 8.250 nan 0.000 0.442 120 K N 0.113 120.491 120.400 -0.037 0.000 2.057 120 K HA -0.079 4.242 4.320 0.002 0.000 0.206 120 K C 2.061 178.633 176.600 -0.047 0.000 1.050 120 K CA 1.229 57.495 56.287 -0.035 0.000 0.935 120 K CB -0.021 32.454 32.500 -0.042 0.000 0.715 120 K HN -0.015 nan 8.250 nan 0.000 0.439 121 V N 1.990 121.855 119.914 -0.082 0.000 2.343 121 V HA -0.232 3.889 4.120 0.002 0.000 0.247 121 V C 2.223 178.276 176.094 -0.069 0.000 1.051 121 V CA 1.523 63.766 62.300 -0.096 0.000 1.036 121 V CB -0.362 31.371 31.823 -0.150 0.000 0.654 121 V HN 0.273 nan 8.190 nan 0.000 0.451 122 L N -0.004 121.176 121.223 -0.071 0.000 2.017 122 L HA -0.178 4.163 4.340 0.002 0.000 0.208 122 L C 2.718 179.654 176.870 0.110 0.000 1.073 122 L CA 1.682 56.536 54.840 0.024 0.000 0.745 122 L CB -0.772 41.302 42.059 0.026 0.000 0.894 122 L HN 0.364 nan 8.230 nan 0.000 0.432 123 A N -0.046 122.806 122.820 0.054 0.000 1.978 123 A HA -0.235 4.087 4.320 0.002 0.000 0.220 123 A C 2.493 180.078 177.584 0.000 0.000 1.170 123 A CA 1.943 54.001 52.037 0.034 0.000 0.636 123 A CB -0.710 18.303 19.000 0.021 0.000 0.810 123 A HN 0.553 nan 8.150 nan 0.000 0.448 124 S N -0.791 114.904 115.700 -0.008 0.000 2.442 124 S HA -0.077 4.395 4.470 0.002 0.000 0.236 124 S C 1.275 175.856 174.600 -0.032 0.000 1.007 124 S CA 1.284 59.469 58.200 -0.025 0.000 0.965 124 S CB -0.098 63.082 63.200 -0.033 0.000 0.773 124 S HN 0.397 nan 8.310 nan 0.000 0.504 125 K N 1.348 121.745 120.400 -0.005 0.000 2.440 125 K HA 0.301 4.623 4.320 0.002 0.000 0.206 125 K C -0.218 176.243 176.600 -0.231 0.000 1.025 125 K CA 0.028 56.293 56.287 -0.037 0.000 1.135 125 K CB -0.687 31.886 32.500 0.123 0.000 0.856 125 K HN 0.592 nan 8.250 nan 0.000 0.502 126 N N 0.016 118.608 118.700 -0.181 0.000 2.776 126 N HA -0.186 4.556 4.740 0.002 0.000 0.250 126 N C -1.043 174.239 175.510 -0.380 0.000 1.112 126 N CA 0.266 53.163 53.050 -0.255 0.000 0.733 126 N CB -1.603 36.711 38.487 -0.288 0.000 1.097 126 N HN 0.127 nan 8.380 nan 0.000 0.558 127 F N 0.939 120.817 119.950 -0.121 0.000 2.391 127 F HA 0.501 5.029 4.527 0.000 0.000 0.359 127 F C 1.642 177.477 175.800 0.058 0.000 1.122 127 F CA -0.294 57.595 58.000 -0.185 0.000 1.120 127 F CB 1.045 39.831 39.000 -0.357 0.000 1.142 127 F HN 0.038 nan 8.300 nan 0.000 0.483 128 G N 1.941 110.951 108.800 0.349 0.000 2.494 128 G HA2 0.037 3.999 3.960 0.002 0.000 0.270 128 G HA3 0.037 3.999 3.960 0.002 0.000 0.270 128 G C 0.626 175.702 174.900 0.294 0.000 1.423 128 G CA -0.417 44.845 45.100 0.270 0.000 1.055 128 G HN 0.532 nan 8.290 nan 0.000 0.536 129 D N -0.575 119.931 120.400 0.177 0.000 2.149 129 D HA -0.162 4.479 4.640 0.002 0.000 0.194 129 D C 2.081 178.455 176.300 0.122 0.000 1.001 129 D CA 1.329 55.408 54.000 0.132 0.000 0.849 129 D CB -0.034 40.814 40.800 0.081 0.000 0.939 129 D HN 0.509 nan 8.370 nan 0.000 0.449 130 K N -0.273 120.180 120.400 0.088 0.000 2.063 130 K HA -0.196 4.126 4.320 0.002 0.000 0.208 130 K C 2.137 178.695 176.600 -0.071 0.000 1.048 130 K CA 1.145 57.406 56.287 -0.044 0.000 0.928 130 K CB -0.170 32.232 32.500 -0.163 0.000 0.713 130 K HN 0.159 nan 8.250 nan 0.000 0.442 131 Y N 0.040 120.442 120.300 0.169 0.000 2.263 131 Y HA -0.045 4.505 4.550 0.000 0.000 0.292 131 Y C 2.352 178.425 175.900 0.288 0.000 1.130 131 Y CA 1.045 59.284 58.100 0.232 0.000 1.179 131 Y CB -0.357 38.281 38.460 0.298 0.000 0.998 131 Y HN 0.181 nan 8.280 nan 0.000 0.532 132 A N 0.395 123.427 122.820 0.352 0.000 1.933 132 A HA -0.236 4.086 4.320 0.002 0.000 0.218 132 A C 1.891 179.606 177.584 0.218 0.000 1.175 132 A CA 2.081 54.278 52.037 0.267 0.000 0.628 132 A CB -0.946 18.155 19.000 0.169 0.000 0.814 132 A HN 0.571 nan 8.150 nan 0.000 0.444 133 N N -0.006 118.777 118.700 0.139 0.000 2.188 133 N HA -0.014 4.728 4.740 0.002 0.000 0.184 133 N C 1.874 177.416 175.510 0.054 0.000 1.018 133 N CA 1.146 54.242 53.050 0.077 0.000 0.858 133 N CB -0.247 38.258 38.487 0.031 0.000 0.989 133 N HN 0.491 nan 8.380 nan 0.000 0.426 134 A N 0.131 122.976 122.820 0.042 0.000 1.877 134 A HA -0.136 4.185 4.320 0.002 0.000 0.216 134 A C 1.672 179.200 177.584 -0.093 0.000 1.186 134 A CA 1.098 53.096 52.037 -0.065 0.000 0.620 134 A CB -1.020 17.909 19.000 -0.119 0.000 0.822 134 A HN 0.441 nan 8.150 nan 0.000 0.443 135 W N -0.306 121.007 121.300 0.021 0.000 2.402 135 W HA 0.015 4.677 4.660 0.004 0.000 0.286 135 W C 2.694 179.220 176.519 0.010 0.000 1.221 135 W CA 1.340 58.697 57.345 0.020 0.000 1.257 135 W CB -0.113 29.369 29.460 0.037 0.000 1.120 135 W HN 0.393 nan 8.180 nan 0.000 0.551 136 A N 0.229 123.170 122.820 0.202 0.000 1.969 136 A HA -0.188 4.133 4.320 0.002 0.000 0.218 136 A C 1.877 179.495 177.584 0.056 0.000 1.169 136 A CA 1.578 53.688 52.037 0.123 0.000 0.635 136 A CB -0.511 18.544 19.000 0.092 0.000 0.810 136 A HN 0.299 nan 8.150 nan 0.000 0.445 137 K N -0.969 119.434 120.400 0.005 0.000 2.097 137 K HA -0.053 4.268 4.320 0.002 0.000 0.205 137 K C 1.857 178.408 176.600 -0.082 0.000 1.050 137 K CA 1.182 57.440 56.287 -0.048 0.000 0.938 137 K CB -0.267 32.184 32.500 -0.082 0.000 0.718 137 K HN 0.397 nan 8.250 nan 0.000 0.442 138 L N 0.867 122.027 121.223 -0.105 0.000 2.072 138 L HA -0.109 4.232 4.340 0.002 0.000 0.205 138 L C 1.950 178.778 176.870 -0.070 0.000 1.079 138 L CA 1.413 56.160 54.840 -0.154 0.000 0.752 138 L CB -0.285 41.629 42.059 -0.241 0.000 0.906 138 L HN -0.130 nan 8.230 nan 0.000 0.436 139 V N 0.277 120.230 119.914 0.066 0.000 2.392 139 V HA -0.288 3.833 4.120 0.002 0.000 0.249 139 V C 2.780 178.925 176.094 0.086 0.000 1.059 139 V CA 1.538 63.935 62.300 0.162 0.000 1.051 139 V CB -1.316 30.633 31.823 0.209 0.000 0.658 139 V HN 0.606 nan 8.190 nan 0.000 0.455 140 A N -0.386 122.449 122.820 0.024 0.000 2.070 140 A HA -0.121 4.201 4.320 0.002 0.000 0.220 140 A C 2.335 179.877 177.584 -0.069 0.000 1.159 140 A CA 1.721 53.752 52.037 -0.011 0.000 0.656 140 A CB -0.474 18.515 19.000 -0.018 0.000 0.800 140 A HN 0.375 nan 8.150 nan 0.000 0.453 141 V N -0.487 119.358 119.914 -0.114 0.000 2.427 141 V HA -0.199 3.922 4.120 0.002 0.000 0.248 141 V C 2.508 178.489 176.094 -0.188 0.000 1.051 141 V CA 1.929 64.130 62.300 -0.164 0.000 1.048 141 V CB -0.657 31.026 31.823 -0.234 0.000 0.666 141 V HN 0.386 nan 8.190 nan 0.000 0.456 142 V N -0.486 119.297 119.914 -0.218 0.000 2.453 142 V HA -0.260 3.861 4.120 0.002 0.000 0.247 142 V C 2.401 178.301 176.094 -0.324 0.000 1.048 142 V CA 1.672 63.788 62.300 -0.307 0.000 1.049 142 V CB -0.741 30.837 31.823 -0.407 0.000 0.672 142 V HN 0.556 nan 8.190 nan 0.000 0.457 143 Q N 0.115 119.789 119.800 -0.211 0.000 2.170 143 Q HA -0.143 4.198 4.340 0.002 0.000 0.203 143 Q C 2.338 178.272 176.000 -0.109 0.000 0.976 143 Q CA 1.585 57.303 55.803 -0.141 0.000 0.858 143 Q CB -0.380 28.344 28.738 -0.023 0.000 0.907 143 Q HN 0.678 nan 8.270 nan 0.000 0.433 144 A N 0.558 123.318 122.820 -0.100 0.000 2.121 144 A HA 0.012 4.333 4.320 0.002 0.000 0.218 144 A C 1.984 179.523 177.584 -0.075 0.000 1.154 144 A CA 1.330 53.324 52.037 -0.073 0.000 0.679 144 A CB -0.243 18.717 19.000 -0.068 0.000 0.795 144 A HN 0.350 nan 8.150 nan 0.000 0.458 145 A N -1.211 121.545 122.820 -0.107 0.000 2.308 145 A HA 0.572 4.893 4.320 0.002 0.000 0.217 145 A C 0.759 178.287 177.584 -0.092 0.000 1.216 145 A CA -0.123 51.859 52.037 -0.091 0.000 0.864 145 A CB -0.070 18.871 19.000 -0.098 0.000 0.902 145 A HN 0.393 nan 8.150 nan 0.000 0.499 146 L N 0.000 121.157 121.223 -0.111 0.000 2.949 146 L HA 0.000 4.341 4.340 0.002 0.000 0.249 146 L CA 0.000 54.787 54.840 -0.089 0.000 0.813 146 L CB 0.000 41.975 42.059 -0.139 0.000 0.961 146 L HN 0.000 nan 8.230 nan 0.000 0.502