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 2auq_1_A DATA FIRST_RESID 2 DATA SEQUENCE SVYDAAAQLT ADVKKDLRDS WKVIGSDKKG NGVALMTTLF ADNQETIGYF DATA SEQUENCE KRLGDVSQGM ANDKLRGHSI TLMYALQNFI DQLDNPDDLV CVVEKVAVNH 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 0.000 174.575 174.600 -0.042 0.000 1.055 2 S CA 0.000 58.207 58.200 0.012 0.000 1.107 2 S CB 0.000 63.237 63.200 0.062 0.000 0.593 3 V N 6.238 126.074 119.914 -0.129 0.000 2.490 3 V HA -0.050 4.071 4.120 0.001 0.000 0.250 3 V C 1.461 177.375 176.094 -0.301 0.000 1.061 3 V CA 1.971 64.108 62.300 -0.272 0.000 1.064 3 V CB -0.729 30.842 31.823 -0.419 0.000 0.670 3 V HN 0.934 nan 8.190 nan 0.000 0.461 4 Y N 0.457 120.719 120.300 -0.064 0.000 2.242 4 Y HA -0.102 4.449 4.550 0.001 0.000 0.291 4 Y C 2.539 178.406 175.900 -0.055 0.000 1.137 4 Y CA 1.756 59.821 58.100 -0.058 0.000 1.181 4 Y CB -0.472 37.960 38.460 -0.046 0.000 0.989 4 Y HN 0.320 nan 8.280 nan 0.000 0.527 5 D N -0.340 120.114 120.400 0.090 0.000 2.144 5 D HA -0.111 4.530 4.640 0.001 0.000 0.200 5 D C 2.253 178.546 176.300 -0.012 0.000 0.978 5 D CA 1.265 55.285 54.000 0.033 0.000 0.833 5 D CB -0.349 40.464 40.800 0.023 0.000 0.961 5 D HN 0.333 nan 8.370 nan 0.000 0.470 6 A N 1.242 124.036 122.820 -0.044 0.000 1.902 6 A HA -0.035 4.286 4.320 0.001 0.000 0.217 6 A C 2.317 179.849 177.584 -0.088 0.000 1.181 6 A CA 1.987 53.980 52.037 -0.072 0.000 0.623 6 A CB -0.594 18.345 19.000 -0.103 0.000 0.818 6 A HN 0.226 nan 8.150 nan 0.000 0.443 7 A N -0.302 122.456 122.820 -0.103 0.000 2.015 7 A HA 0.225 4.546 4.320 0.001 0.000 0.219 7 A C 2.342 179.887 177.584 -0.065 0.000 1.163 7 A CA 1.724 53.695 52.037 -0.109 0.000 0.646 7 A CB -0.748 18.178 19.000 -0.123 0.000 0.806 7 A HN 1.028 nan 8.150 nan 0.000 0.448 8 A N -0.970 121.830 122.820 -0.033 0.000 2.119 8 A HA -0.099 4.221 4.320 0.001 0.000 0.217 8 A C 1.940 179.504 177.584 -0.033 0.000 1.153 8 A CA 1.097 53.122 52.037 -0.021 0.000 0.692 8 A CB -0.339 18.660 19.000 -0.002 0.000 0.799 8 A HN 0.584 nan 8.150 nan 0.000 0.458 9 Q N -0.480 119.294 119.800 -0.043 0.000 2.488 9 Q HA 0.077 4.417 4.340 0.001 0.000 0.211 9 Q C -0.101 175.866 176.000 -0.056 0.000 0.967 9 Q CA 0.305 56.081 55.803 -0.044 0.000 0.926 9 Q CB -0.143 28.569 28.738 -0.044 0.000 0.992 9 Q HN 0.606 nan 8.270 nan 0.000 0.506 10 L N 3.010 124.192 121.223 -0.069 0.000 2.395 10 L HA 0.077 4.417 4.340 0.001 0.000 0.268 10 L C 0.889 177.721 176.870 -0.064 0.000 1.223 10 L CA -0.408 54.383 54.840 -0.082 0.000 1.093 10 L CB -0.520 41.475 42.059 -0.107 0.000 1.349 10 L HN 0.076 nan 8.230 nan 0.000 0.427 11 T N -1.872 112.650 114.554 -0.054 0.000 2.698 11 T HA 0.277 4.628 4.350 0.001 0.000 0.295 11 T C 1.499 176.175 174.700 -0.040 0.000 1.007 11 T CA -0.031 62.044 62.100 -0.041 0.000 0.980 11 T CB 1.460 70.308 68.868 -0.034 0.000 1.036 11 T HN 0.410 nan 8.240 nan 0.000 0.526 12 A N 0.650 123.453 122.820 -0.029 0.000 1.908 12 A HA -0.124 4.197 4.320 0.001 0.000 0.218 12 A C 2.103 179.675 177.584 -0.022 0.000 1.181 12 A CA 1.858 53.882 52.037 -0.022 0.000 0.627 12 A CB -1.078 17.914 19.000 -0.014 0.000 0.818 12 A HN 0.925 nan 8.150 nan 0.000 0.445 13 D N -0.342 120.043 120.400 -0.024 0.000 2.144 13 D HA -0.085 4.556 4.640 0.001 0.000 0.200 13 D C 2.103 178.380 176.300 -0.037 0.000 0.978 13 D CA 1.447 55.432 54.000 -0.025 0.000 0.833 13 D CB -0.344 40.438 40.800 -0.030 0.000 0.961 13 D HN 0.256 nan 8.370 nan 0.000 0.470 14 V N 1.492 121.375 119.914 -0.052 0.000 2.307 14 V HA -0.221 3.899 4.120 0.001 0.000 0.245 14 V C 2.388 178.429 176.094 -0.089 0.000 1.045 14 V CA 1.497 63.751 62.300 -0.076 0.000 1.024 14 V CB -0.348 31.423 31.823 -0.086 0.000 0.651 14 V HN 0.143 nan 8.190 nan 0.000 0.449 15 K N 0.147 120.500 120.400 -0.079 0.000 2.057 15 K HA -0.238 4.083 4.320 0.001 0.000 0.207 15 K C 2.273 178.850 176.600 -0.039 0.000 1.049 15 K CA 1.633 57.870 56.287 -0.084 0.000 0.931 15 K CB -0.232 32.229 32.500 -0.064 0.000 0.714 15 K HN 0.384 nan 8.250 nan 0.000 0.440 16 K N 1.238 121.636 120.400 -0.003 0.000 2.026 16 K HA -0.197 4.123 4.320 0.001 0.000 0.208 16 K C 1.412 178.076 176.600 0.107 0.000 1.048 16 K CA 1.964 58.279 56.287 0.047 0.000 0.929 16 K CB 0.021 32.549 32.500 0.047 0.000 0.713 16 K HN 0.022 nan 8.250 nan 0.000 0.439 17 D N 0.895 121.356 120.400 0.102 0.000 2.178 17 D HA -0.137 4.504 4.640 0.001 0.000 0.201 17 D C 2.020 178.486 176.300 0.277 0.000 0.980 17 D CA 0.866 55.018 54.000 0.253 0.000 0.842 17 D CB -0.056 40.779 40.800 0.057 0.000 0.948 17 D HN 0.263 nan 8.370 nan 0.000 0.472 18 L N 0.360 121.592 121.223 0.015 0.000 2.027 18 L HA -0.112 4.229 4.340 0.001 0.000 0.206 18 L C 2.628 179.536 176.870 0.063 0.000 1.074 18 L CA 1.088 55.819 54.840 -0.182 0.000 0.745 18 L CB -0.193 41.581 42.059 -0.475 0.000 0.898 18 L HN -0.062 nan 8.230 nan 0.000 0.433 19 R N -0.151 120.395 120.500 0.077 0.000 2.066 19 R HA -0.146 4.195 4.340 0.001 0.000 0.232 19 R C 1.945 178.372 176.300 0.212 0.000 1.131 19 R CA 1.489 57.684 56.100 0.158 0.000 0.955 19 R CB -0.420 29.941 30.300 0.102 0.000 0.851 19 R HN 0.354 nan 8.270 nan 0.000 0.432 20 D N 0.384 120.907 120.400 0.205 0.000 2.123 20 D HA -0.134 4.506 4.640 0.001 0.000 0.196 20 D C 2.071 178.450 176.300 0.132 0.000 0.992 20 D CA 1.967 56.092 54.000 0.208 0.000 0.833 20 D CB -0.225 40.753 40.800 0.296 0.000 0.954 20 D HN 0.242 nan 8.370 nan 0.000 0.455 21 S N -0.470 115.274 115.700 0.072 0.000 2.406 21 S HA -0.124 4.347 4.470 0.001 0.000 0.228 21 S C 2.008 176.521 174.600 -0.145 0.000 1.020 21 S CA 0.188 58.134 58.200 -0.424 0.000 0.965 21 S CB -0.843 62.171 63.200 -0.311 0.000 0.798 21 S HN 0.501 nan 8.310 nan 0.000 0.488 22 W N 2.993 124.320 121.300 0.046 0.000 2.402 22 W HA -0.041 4.620 4.660 0.001 0.000 0.286 22 W C 2.066 178.572 176.519 -0.021 0.000 1.221 22 W CA 1.401 58.801 57.345 0.093 0.000 1.257 22 W CB -0.162 29.416 29.460 0.196 0.000 1.120 22 W HN 0.417 nan 8.180 nan 0.000 0.551 23 K N 0.483 120.857 120.400 -0.043 0.000 2.152 23 K HA -0.201 4.120 4.320 0.001 0.000 0.206 23 K C 1.614 178.070 176.600 -0.239 0.000 1.048 23 K CA 1.885 58.093 56.287 -0.132 0.000 0.933 23 K CB -0.228 32.273 32.500 0.001 0.000 0.721 23 K HN 0.067 nan 8.250 nan 0.000 0.447 24 V N 1.893 121.659 119.914 -0.247 0.000 2.341 24 V HA -0.157 3.964 4.120 0.001 0.000 0.240 24 V C 2.237 178.115 176.094 -0.360 0.000 1.035 24 V CA 1.534 63.692 62.300 -0.236 0.000 1.033 24 V CB -0.375 31.368 31.823 -0.133 0.000 0.678 24 V HN 0.470 nan 8.190 nan 0.000 0.464 25 I N -0.110 120.177 120.570 -0.472 0.000 2.493 25 I HA 0.027 4.197 4.170 0.001 0.000 0.254 25 I C 2.125 177.790 176.117 -0.754 0.000 1.160 25 I CA 1.855 62.850 61.300 -0.508 0.000 1.445 25 I CB -0.942 36.781 38.000 -0.462 0.000 1.086 25 I HN 0.259 nan 8.210 nan 0.000 0.433 26 G N 1.219 109.266 108.800 -1.254 0.000 2.744 26 G HA2 -0.121 3.840 3.960 0.001 0.000 0.211 26 G HA3 -0.121 3.840 3.960 0.001 0.000 0.211 26 G C 1.693 176.121 174.900 -0.787 0.000 1.143 26 G CA 0.659 44.766 45.100 -1.656 0.000 0.788 26 G HN 0.589 nan 8.290 nan 0.000 0.534 27 S N -0.501 114.876 115.700 -0.538 0.000 2.453 27 S HA -0.032 4.439 4.470 0.001 0.000 0.231 27 S C 0.782 175.238 174.600 -0.241 0.000 1.005 27 S CA 0.944 58.958 58.200 -0.311 0.000 0.949 27 S CB 0.206 63.271 63.200 -0.225 0.000 0.774 27 S HN 0.202 nan 8.310 nan 0.000 0.510 28 D N 0.572 120.811 120.400 -0.268 0.000 2.443 28 D HA 0.358 4.999 4.640 0.001 0.000 0.281 28 D C 0.593 176.769 176.300 -0.207 0.000 1.210 28 D CA -0.455 53.431 54.000 -0.190 0.000 0.875 28 D CB 0.654 41.364 40.800 -0.150 0.000 1.125 28 D HN 0.095 nan 8.370 nan 0.000 0.503 29 K N 1.057 121.332 120.400 -0.209 0.000 2.097 29 K HA -0.147 4.174 4.320 0.001 0.000 0.206 29 K C 1.724 178.258 176.600 -0.110 0.000 1.049 29 K CA 0.828 57.000 56.287 -0.193 0.000 0.933 29 K CB 0.345 32.705 32.500 -0.234 0.000 0.717 29 K HN 0.200 nan 8.250 nan 0.000 0.442 30 K N 0.630 120.989 120.400 -0.070 0.000 2.001 30 K HA -0.119 4.202 4.320 0.001 0.000 0.208 30 K C 2.220 178.788 176.600 -0.053 0.000 1.048 30 K CA 1.577 57.842 56.287 -0.037 0.000 0.932 30 K CB -0.277 32.214 32.500 -0.016 0.000 0.715 30 K HN 0.202 nan 8.250 nan 0.000 0.437 31 G N 0.937 109.695 108.800 -0.069 0.000 2.414 31 G HA2 -0.240 3.721 3.960 0.001 0.000 0.215 31 G HA3 -0.240 3.721 3.960 0.001 0.000 0.215 31 G C 1.303 176.149 174.900 -0.090 0.000 1.188 31 G CA 0.776 45.833 45.100 -0.071 0.000 0.783 31 G HN 0.295 nan 8.290 nan 0.000 0.537 32 N N 1.202 119.829 118.700 -0.123 0.000 2.331 32 N HA -0.059 4.682 4.740 0.001 0.000 0.180 32 N C 2.298 177.727 175.510 -0.135 0.000 1.019 32 N CA 1.112 54.075 53.050 -0.145 0.000 0.881 32 N CB -0.526 37.841 38.487 -0.200 0.000 0.972 32 N HN 0.328 nan 8.380 nan 0.000 0.435 33 G N 0.810 109.540 108.800 -0.116 0.000 2.404 33 G HA2 -0.152 3.809 3.960 0.001 0.000 0.215 33 G HA3 -0.152 3.809 3.960 0.001 0.000 0.215 33 G C 1.663 176.508 174.900 -0.092 0.000 1.174 33 G CA 0.571 45.610 45.100 -0.101 0.000 0.780 33 G HN 0.185 nan 8.290 nan 0.000 0.537 34 V N 1.490 121.364 119.914 -0.067 0.000 2.515 34 V HA -0.058 4.063 4.120 0.001 0.000 0.250 34 V C 3.273 179.319 176.094 -0.079 0.000 1.058 34 V CA 1.752 64.022 62.300 -0.049 0.000 1.064 34 V CB -0.628 31.182 31.823 -0.020 0.000 0.675 34 V HN 0.468 nan 8.190 nan 0.000 0.461 35 A N -0.051 122.715 122.820 -0.090 0.000 1.902 35 A HA -0.156 4.165 4.320 0.001 0.000 0.217 35 A C 2.228 179.731 177.584 -0.136 0.000 1.181 35 A CA 1.724 53.701 52.037 -0.099 0.000 0.623 35 A CB -0.501 18.440 19.000 -0.098 0.000 0.818 35 A HN 0.485 nan 8.150 nan 0.000 0.443 36 L N -1.099 120.029 121.223 -0.158 0.000 1.989 36 L HA -0.237 4.104 4.340 0.001 0.000 0.211 36 L C 2.905 179.611 176.870 -0.274 0.000 1.071 36 L CA 1.381 56.105 54.840 -0.194 0.000 0.749 36 L CB -0.485 41.463 42.059 -0.185 0.000 0.890 36 L HN 0.348 nan 8.230 nan 0.000 0.431 37 M N -0.458 118.955 119.600 -0.313 0.000 2.086 37 M HA -0.145 4.336 4.480 0.001 0.000 0.261 37 M C 2.603 178.455 176.300 -0.747 0.000 1.067 37 M CA 2.375 57.312 55.300 -0.605 0.000 1.116 37 M CB -1.658 30.697 32.600 -0.409 0.000 1.348 37 M HN 0.448 nan 8.290 nan 0.000 0.407 38 T N -2.561 111.817 114.554 -0.293 0.000 2.833 38 T HA -0.105 4.246 4.350 0.001 0.000 0.269 38 T C 1.781 176.413 174.700 -0.114 0.000 1.054 38 T CA 1.957 64.004 62.100 -0.089 0.000 1.135 38 T CB -0.908 67.956 68.868 -0.007 0.000 0.869 38 T HN 0.290 nan 8.240 nan 0.000 0.466 39 T N 2.170 116.625 114.554 -0.165 0.000 2.777 39 T HA 0.074 4.425 4.350 0.001 0.000 0.266 39 T C 1.782 176.397 174.700 -0.141 0.000 1.040 39 T CA 1.091 63.119 62.100 -0.119 0.000 1.141 39 T CB -0.503 68.295 68.868 -0.116 0.000 0.868 39 T HN 0.252 nan 8.240 nan 0.000 0.444 40 L N 0.845 121.902 121.223 -0.278 0.000 2.012 40 L HA -0.028 4.312 4.340 0.001 0.000 0.210 40 L C 1.861 178.655 176.870 -0.126 0.000 1.073 40 L CA 1.881 56.560 54.840 -0.268 0.000 0.748 40 L CB -0.921 40.861 42.059 -0.461 0.000 0.891 40 L HN 0.143 nan 8.230 nan 0.000 0.431 41 F N 0.009 119.922 119.950 -0.061 0.000 2.234 41 F HA -0.018 4.510 4.527 0.001 0.000 0.299 41 F C 2.523 178.313 175.800 -0.018 0.000 1.087 41 F CA 0.764 58.739 58.000 -0.042 0.000 1.340 41 F CB -1.699 37.255 39.000 -0.078 0.000 1.031 41 F HN 0.214 nan 8.300 nan 0.000 0.500 42 A N -0.070 122.831 122.820 0.135 0.000 1.897 42 A HA -0.110 4.211 4.320 0.001 0.000 0.215 42 A C 1.872 179.488 177.584 0.053 0.000 1.181 42 A CA 1.779 53.863 52.037 0.077 0.000 0.620 42 A CB -0.617 18.407 19.000 0.039 0.000 0.821 42 A HN 0.241 nan 8.150 nan 0.000 0.443 43 D N -0.439 119.981 120.400 0.034 0.000 2.305 43 D HA 0.020 4.661 4.640 0.001 0.000 0.206 43 D C -0.350 175.978 176.300 0.047 0.000 0.974 43 D CA 0.647 54.664 54.000 0.028 0.000 0.871 43 D CB -0.156 40.648 40.800 0.006 0.000 0.947 43 D HN 0.450 nan 8.370 nan 0.000 0.516 44 N N 0.524 119.267 118.700 0.073 0.000 2.791 44 N HA 0.125 4.865 4.740 0.001 0.000 0.265 44 N C 0.572 176.168 175.510 0.144 0.000 1.580 44 N CA -0.124 52.986 53.050 0.099 0.000 0.809 44 N CB 1.175 39.723 38.487 0.102 0.000 1.178 44 N HN -0.103 nan 8.380 nan 0.000 0.499 45 Q N 0.607 120.474 119.800 0.112 0.000 2.248 45 Q HA -0.211 4.130 4.340 0.001 0.000 0.208 45 Q C 1.486 177.547 176.000 0.101 0.000 0.984 45 Q CA 1.101 56.967 55.803 0.106 0.000 0.875 45 Q CB 0.108 28.882 28.738 0.060 0.000 0.910 45 Q HN 0.628 nan 8.270 nan 0.000 0.433 46 E N 0.479 120.737 120.200 0.097 0.000 2.472 46 E HA -0.137 4.213 4.350 0.001 0.000 0.200 46 E C 1.372 178.039 176.600 0.111 0.000 1.046 46 E CA 1.565 58.009 56.400 0.075 0.000 0.871 46 E CB -0.137 29.605 29.700 0.069 0.000 0.806 46 E HN 0.379 nan 8.360 nan 0.000 0.533 47 T N -1.839 112.855 114.554 0.233 0.000 3.037 47 T HA 0.201 4.552 4.350 0.001 0.000 0.251 47 T C 2.082 177.075 174.700 0.487 0.000 1.079 47 T CA -0.067 62.290 62.100 0.427 0.000 1.067 47 T CB -0.398 68.787 68.868 0.528 0.000 0.948 47 T HN 0.094 nan 8.240 nan 0.000 0.496 48 I N 2.086 122.835 120.570 0.298 0.000 2.248 48 I HA -0.107 4.063 4.170 0.001 0.000 0.248 48 I C 2.935 179.118 176.117 0.110 0.000 1.107 48 I CA 1.450 62.831 61.300 0.136 0.000 1.373 48 I CB -0.813 37.138 38.000 -0.082 0.000 1.055 48 I HN 0.458 nan 8.210 nan 0.000 0.418 49 G N 0.092 108.884 108.800 -0.013 0.000 2.475 49 G HA2 -0.280 3.681 3.960 0.001 0.000 0.220 49 G HA3 -0.280 3.681 3.960 0.001 0.000 0.220 49 G C 1.366 176.191 174.900 -0.126 0.000 1.125 49 G CA 0.682 45.708 45.100 -0.124 0.000 0.755 49 G HN 0.330 nan 8.290 nan 0.000 0.565 50 Y N -0.500 119.785 120.300 -0.026 0.000 2.421 50 Y HA 0.147 4.698 4.550 0.001 0.000 0.292 50 Y C 1.340 177.003 175.900 -0.394 0.000 1.136 50 Y CA 0.140 58.099 58.100 -0.236 0.000 1.255 50 Y CB -0.192 38.039 38.460 -0.382 0.000 0.991 50 Y HN 0.197 nan 8.280 nan 0.000 0.552 51 F N -0.002 120.007 119.950 0.098 0.000 2.798 51 F HA 0.225 4.753 4.527 0.001 0.000 0.291 51 F C 1.770 177.527 175.800 -0.072 0.000 1.174 51 F CA -0.521 57.475 58.000 -0.007 0.000 1.392 51 F CB -0.265 38.709 39.000 -0.043 0.000 0.966 51 F HN -0.106 nan 8.300 nan 0.000 0.509 52 K N 1.244 121.672 120.400 0.046 0.000 2.113 52 K HA -0.250 4.070 4.320 0.001 0.000 0.208 52 K C 2.347 178.953 176.600 0.009 0.000 1.047 52 K CA 1.559 57.850 56.287 0.006 0.000 0.928 52 K CB -0.067 32.424 32.500 -0.015 0.000 0.716 52 K HN 0.299 nan 8.250 nan 0.000 0.446 53 R N 0.698 121.209 120.500 0.019 0.000 2.152 53 R HA -0.071 4.270 4.340 0.001 0.000 0.232 53 R C 2.022 178.338 176.300 0.027 0.000 1.117 53 R CA 1.113 57.225 56.100 0.019 0.000 0.981 53 R CB -0.145 30.167 30.300 0.020 0.000 0.870 53 R HN 0.286 nan 8.270 nan 0.000 0.451 54 L N 0.051 121.298 121.223 0.040 0.000 2.552 54 L HA 0.104 4.444 4.340 0.001 0.000 0.227 54 L C 1.419 178.289 176.870 -0.001 0.000 1.146 54 L CA 0.464 55.321 54.840 0.029 0.000 0.858 54 L CB -0.562 41.518 42.059 0.034 0.000 0.969 54 L HN 0.541 nan 8.230 nan 0.000 0.451 55 G N 0.650 109.442 108.800 -0.013 0.000 2.509 55 G HA2 -0.337 3.624 3.960 0.001 0.000 0.259 55 G HA3 -0.337 3.624 3.960 0.001 0.000 0.259 55 G C -0.237 174.628 174.900 -0.057 0.000 1.169 55 G CA 0.056 45.140 45.100 -0.027 0.000 0.953 55 G HN 0.281 nan 8.290 nan 0.000 0.563 56 D N 1.537 121.906 120.400 -0.050 0.000 2.383 56 D HA 0.349 4.990 4.640 0.001 0.000 0.245 56 D C 1.983 178.235 176.300 -0.080 0.000 1.263 56 D CA 0.522 54.482 54.000 -0.066 0.000 0.936 56 D CB 0.661 41.436 40.800 -0.041 0.000 1.053 56 D HN 1.068 nan 8.370 nan 0.000 0.507 57 V N 1.950 121.770 119.914 -0.157 0.000 2.970 57 V HA -0.135 3.985 4.120 0.001 0.000 0.260 57 V C 1.929 177.984 176.094 -0.065 0.000 1.100 57 V CA 1.489 63.685 62.300 -0.173 0.000 1.122 57 V CB -0.918 30.563 31.823 -0.570 0.000 0.721 57 V HN 0.490 nan 8.190 nan 0.000 0.483 58 S N 0.155 115.815 115.700 -0.066 0.000 2.507 58 S HA -0.177 4.294 4.470 0.001 0.000 0.235 58 S C 1.806 176.408 174.600 0.003 0.000 0.988 58 S CA 1.264 59.456 58.200 -0.014 0.000 0.944 58 S CB -0.627 62.559 63.200 -0.023 0.000 0.762 58 S HN 0.754 nan 8.310 nan 0.000 0.526 59 Q N 1.078 120.876 119.800 -0.003 0.000 2.436 59 Q HA 0.220 4.561 4.340 0.001 0.000 0.209 59 Q C 1.743 177.753 176.000 0.017 0.000 0.965 59 Q CA 0.245 56.051 55.803 0.004 0.000 0.910 59 Q CB -0.542 28.196 28.738 0.000 0.000 0.980 59 Q HN 0.737 nan 8.270 nan 0.000 0.491 60 G N 1.691 110.510 108.800 0.032 0.000 2.622 60 G HA2 -0.467 3.493 3.960 0.001 0.000 0.307 60 G HA3 -0.467 3.493 3.960 0.001 0.000 0.307 60 G C 0.666 175.586 174.900 0.034 0.000 1.226 60 G CA 0.674 45.799 45.100 0.042 0.000 0.997 60 G HN 0.346 nan 8.290 nan 0.000 0.551 61 M N 1.407 121.020 119.600 0.022 0.000 2.260 61 M HA 0.146 4.627 4.480 0.001 0.000 0.261 61 M C 2.684 178.995 176.300 0.018 0.000 1.066 61 M CA 2.775 58.085 55.300 0.017 0.000 1.082 61 M CB -0.704 31.900 32.600 0.006 0.000 1.388 61 M HN 1.233 nan 8.290 nan 0.000 0.419 62 A N -0.392 122.437 122.820 0.015 0.000 2.119 62 A HA -0.041 4.280 4.320 0.001 0.000 0.217 62 A C 1.187 178.780 177.584 0.016 0.000 1.153 62 A CA 0.648 52.693 52.037 0.013 0.000 0.692 62 A CB -0.849 18.156 19.000 0.008 0.000 0.799 62 A HN 0.575 nan 8.150 nan 0.000 0.458 63 N N 0.852 119.566 118.700 0.022 0.000 2.406 63 N HA 0.038 4.779 4.740 0.001 0.000 0.251 63 N C -0.401 175.131 175.510 0.036 0.000 1.069 63 N CA -0.160 52.905 53.050 0.025 0.000 0.947 63 N CB 0.611 39.114 38.487 0.026 0.000 1.111 63 N HN 0.162 nan 8.380 nan 0.000 0.497 64 D N 3.422 123.841 120.400 0.032 0.000 2.123 64 D HA -0.157 4.483 4.640 0.001 0.000 0.196 64 D C 1.155 177.488 176.300 0.055 0.000 0.992 64 D CA 1.417 55.440 54.000 0.038 0.000 0.833 64 D CB 0.447 41.264 40.800 0.030 0.000 0.954 64 D HN 0.609 nan 8.370 nan 0.000 0.455 65 K N 0.053 120.487 120.400 0.056 0.000 2.097 65 K HA -0.100 4.221 4.320 0.001 0.000 0.205 65 K C 2.079 178.750 176.600 0.119 0.000 1.050 65 K CA 0.308 56.642 56.287 0.078 0.000 0.938 65 K CB -0.118 32.418 32.500 0.060 0.000 0.718 65 K HN 0.028 nan 8.250 nan 0.000 0.442 66 L N 1.462 122.747 121.223 0.105 0.000 2.093 66 L HA -0.107 4.233 4.340 0.001 0.000 0.208 66 L C 2.294 179.260 176.870 0.160 0.000 1.085 66 L CA 1.565 56.494 54.840 0.148 0.000 0.755 66 L CB -0.347 41.780 42.059 0.114 0.000 0.904 66 L HN 0.004 nan 8.230 nan 0.000 0.435 67 R N -0.782 119.779 120.500 0.102 0.000 2.075 67 R HA -0.102 4.238 4.340 0.001 0.000 0.232 67 R C 2.189 178.540 176.300 0.086 0.000 1.126 67 R CA 1.342 57.488 56.100 0.077 0.000 0.963 67 R CB -0.749 29.581 30.300 0.051 0.000 0.858 67 R HN 0.535 nan 8.270 nan 0.000 0.435 68 G N -0.652 108.206 108.800 0.097 0.000 2.418 68 G HA2 -0.348 3.613 3.960 0.001 0.000 0.217 68 G HA3 -0.348 3.613 3.960 0.001 0.000 0.217 68 G C 1.238 176.208 174.900 0.117 0.000 1.158 68 G CA 1.333 46.489 45.100 0.094 0.000 0.771 68 G HN 0.525 nan 8.290 nan 0.000 0.545 69 H N 0.922 120.038 119.070 0.077 0.000 2.321 69 H HA 0.006 4.563 4.556 0.001 0.000 0.300 69 H C 2.687 178.068 175.328 0.088 0.000 1.087 69 H CA 2.025 58.132 56.048 0.098 0.000 1.319 69 H CB -0.155 29.684 29.762 0.130 0.000 1.379 69 H HN 0.265 nan 8.280 nan 0.000 0.501 70 S N 0.462 116.140 115.700 -0.037 0.000 2.368 70 S HA -0.100 4.371 4.470 0.001 0.000 0.225 70 S C 2.111 176.663 174.600 -0.079 0.000 1.030 70 S CA 1.208 59.346 58.200 -0.102 0.000 0.999 70 S CB -0.121 63.081 63.200 0.005 0.000 0.844 70 S HN 0.382 nan 8.310 nan 0.000 0.459 71 I N 1.960 122.531 120.570 0.002 0.000 2.179 71 I HA -0.117 4.053 4.170 0.001 0.000 0.242 71 I C 2.401 178.612 176.117 0.157 0.000 1.088 71 I CA 1.426 62.773 61.300 0.078 0.000 1.357 71 I CB -2.270 35.808 38.000 0.131 0.000 1.051 71 I HN 0.250 nan 8.210 nan 0.000 0.409 72 T N 1.984 116.594 114.554 0.093 0.000 2.788 72 T HA -0.163 4.187 4.350 0.001 0.000 0.268 72 T C 2.103 176.829 174.700 0.042 0.000 1.044 72 T CA 1.174 63.335 62.100 0.102 0.000 1.139 72 T CB -0.459 68.427 68.868 0.030 0.000 0.867 72 T HN 0.325 nan 8.240 nan 0.000 0.454 73 L N 0.342 121.504 121.223 -0.102 0.000 2.046 73 L HA -0.081 4.260 4.340 0.001 0.000 0.208 73 L C 2.265 179.099 176.870 -0.061 0.000 1.077 73 L CA 1.298 56.069 54.840 -0.115 0.000 0.747 73 L CB -0.317 41.609 42.059 -0.222 0.000 0.896 73 L HN 0.179 nan 8.230 nan 0.000 0.432 74 M N -1.312 118.266 119.600 -0.037 0.000 2.279 74 M HA -0.201 4.280 4.480 0.001 0.000 0.264 74 M C 2.047 178.311 176.300 -0.060 0.000 1.062 74 M CA 1.567 56.865 55.300 -0.004 0.000 1.099 74 M CB -1.125 31.439 32.600 -0.060 0.000 1.394 74 M HN 0.301 nan 8.290 nan 0.000 0.426 75 Y N 0.044 120.355 120.300 0.018 0.000 2.516 75 Y HA 0.058 4.609 4.550 0.002 0.000 0.291 75 Y C 2.430 178.254 175.900 -0.128 0.000 1.131 75 Y CA 0.947 59.044 58.100 -0.004 0.000 1.281 75 Y CB -0.599 37.858 38.460 -0.006 0.000 1.013 75 Y HN 0.243 nan 8.280 nan 0.000 0.554 76 A N -0.292 122.466 122.820 -0.103 0.000 1.930 76 A HA -0.066 4.255 4.320 0.001 0.000 0.215 76 A C 2.108 179.237 177.584 -0.758 0.000 1.176 76 A CA 1.058 52.870 52.037 -0.375 0.000 0.632 76 A CB -0.789 18.021 19.000 -0.315 0.000 0.819 76 A HN 0.431 nan 8.150 nan 0.000 0.445 77 L N -0.928 119.981 121.223 -0.522 0.000 2.093 77 L HA -0.194 4.146 4.340 0.001 0.000 0.208 77 L C 2.807 179.264 176.870 -0.689 0.000 1.085 77 L CA 1.577 56.081 54.840 -0.561 0.000 0.755 77 L CB -0.456 41.385 42.059 -0.362 0.000 0.904 77 L HN 0.471 nan 8.230 nan 0.000 0.435 78 Q N 0.749 120.250 119.800 -0.499 0.000 2.084 78 Q HA -0.239 4.102 4.340 0.001 0.000 0.202 78 Q C 1.995 177.875 176.000 -0.200 0.000 0.978 78 Q CA 1.847 57.469 55.803 -0.301 0.000 0.844 78 Q CB -0.278 28.508 28.738 0.081 0.000 0.898 78 Q HN 0.329 nan 8.270 nan 0.000 0.426 79 N N -0.564 118.034 118.700 -0.171 0.000 2.043 79 N HA -0.156 4.584 4.740 0.001 0.000 0.193 79 N C 1.396 176.915 175.510 0.015 0.000 1.037 79 N CA 1.551 54.557 53.050 -0.074 0.000 0.851 79 N CB -0.368 38.054 38.487 -0.108 0.000 1.027 79 N HN 0.248 nan 8.380 nan 0.000 0.422 80 F N 1.462 121.326 119.950 -0.143 0.000 2.095 80 F HA -0.123 4.404 4.527 0.001 0.000 0.298 80 F C 2.402 178.070 175.800 -0.220 0.000 1.104 80 F CA 0.403 58.303 58.000 -0.168 0.000 1.232 80 F CB -1.014 37.879 39.000 -0.178 0.000 0.987 80 F HN 0.045 nan 8.300 nan 0.000 0.475 81 I N 0.235 120.724 120.570 -0.135 0.000 2.208 81 I HA -0.264 3.907 4.170 0.001 0.000 0.245 81 I C 1.936 177.991 176.117 -0.103 0.000 1.097 81 I CA 1.516 62.680 61.300 -0.227 0.000 1.363 81 I CB -1.282 36.433 38.000 -0.474 0.000 1.051 81 I HN 0.102 nan 8.210 nan 0.000 0.413 82 D N 0.420 120.784 120.400 -0.061 0.000 2.264 82 D HA -0.133 4.508 4.640 0.001 0.000 0.208 82 D C 1.866 178.167 176.300 0.002 0.000 0.966 82 D CA 0.765 54.761 54.000 -0.006 0.000 0.864 82 D CB -0.018 40.794 40.800 0.021 0.000 0.933 82 D HN 0.385 nan 8.370 nan 0.000 0.499 83 Q N -0.171 119.632 119.800 0.004 0.000 2.280 83 Q HA 0.174 4.515 4.340 0.001 0.000 0.201 83 Q C 2.155 178.141 176.000 -0.024 0.000 0.890 83 Q CA -0.139 55.666 55.803 0.004 0.000 0.947 83 Q CB 0.328 29.082 28.738 0.027 0.000 1.081 83 Q HN 0.373 nan 8.270 nan 0.000 0.502 84 L N 0.572 121.769 121.223 -0.043 0.000 2.187 84 L HA -0.200 4.141 4.340 0.001 0.000 0.213 84 L C 1.442 178.286 176.870 -0.043 0.000 1.100 84 L CA 1.010 55.813 54.840 -0.063 0.000 0.765 84 L CB -0.211 41.799 42.059 -0.082 0.000 0.904 84 L HN 0.128 nan 8.230 nan 0.000 0.437 85 D N -0.346 120.040 120.400 -0.024 0.000 2.149 85 D HA -0.100 4.540 4.640 0.001 0.000 0.201 85 D C 0.981 177.274 176.300 -0.012 0.000 0.972 85 D CA 0.969 54.961 54.000 -0.014 0.000 0.835 85 D CB -0.028 40.769 40.800 -0.004 0.000 0.966 85 D HN 0.176 nan 8.370 nan 0.000 0.476 86 N N 0.530 119.224 118.700 -0.010 0.000 2.564 86 N HA 0.087 4.828 4.740 0.001 0.000 0.248 86 N C -1.992 173.513 175.510 -0.008 0.000 0.986 86 N CA -1.775 51.272 53.050 -0.004 0.000 0.921 86 N CB 2.345 40.835 38.487 0.004 0.000 1.136 86 N HN -0.178 nan 8.380 nan 0.000 0.509 87 P HA -0.117 nan 4.420 nan 0.000 0.218 87 P C 0.437 177.747 177.300 0.017 0.000 1.148 87 P CA 1.095 64.192 63.100 -0.006 0.000 0.822 87 P CB 0.656 32.365 31.700 0.015 0.000 0.784 88 D N -0.037 120.390 120.400 0.044 0.000 2.178 88 D HA -0.115 4.525 4.640 0.001 0.000 0.202 88 D C 1.495 177.816 176.300 0.034 0.000 0.974 88 D CA 1.021 55.065 54.000 0.072 0.000 0.841 88 D CB -0.276 40.562 40.800 0.063 0.000 0.953 88 D HN 0.187 nan 8.370 nan 0.000 0.478 89 D N 0.537 120.946 120.400 0.015 0.000 2.183 89 D HA -0.042 4.599 4.640 0.001 0.000 0.205 89 D C 2.248 178.546 176.300 -0.004 0.000 0.962 89 D CA 0.009 54.016 54.000 0.012 0.000 0.849 89 D CB -0.121 40.689 40.800 0.016 0.000 0.978 89 D HN 0.187 nan 8.370 nan 0.000 0.488 90 L N 0.703 121.907 121.223 -0.031 0.000 2.046 90 L HA -0.167 4.174 4.340 0.001 0.000 0.208 90 L C 2.173 178.962 176.870 -0.135 0.000 1.077 90 L CA 1.003 55.796 54.840 -0.077 0.000 0.747 90 L CB -0.050 41.940 42.059 -0.116 0.000 0.896 90 L HN -0.141 nan 8.230 nan 0.000 0.432 91 V N 0.211 120.039 119.914 -0.144 0.000 2.295 91 V HA -0.340 3.781 4.120 0.001 0.000 0.246 91 V C 2.873 178.882 176.094 -0.142 0.000 1.049 91 V CA 1.736 63.903 62.300 -0.221 0.000 1.024 91 V CB -0.799 30.829 31.823 -0.324 0.000 0.648 91 V HN 0.886 nan 8.190 nan 0.000 0.447 92 C N 0.629 119.894 119.300 -0.058 0.000 2.435 92 C HA -0.034 4.427 4.460 0.001 0.000 0.279 92 C C 2.597 177.593 174.990 0.009 0.000 1.321 92 C CA 0.728 59.736 59.018 -0.018 0.000 1.752 92 C CB -1.557 26.190 27.740 0.013 0.000 1.959 92 C HN 0.498 nan 8.230 nan 0.000 0.500 93 V N -0.166 119.768 119.914 0.034 0.000 2.788 93 V HA 0.041 4.162 4.120 0.001 0.000 0.251 93 V C 2.358 178.560 176.094 0.179 0.000 1.068 93 V CA 1.720 64.093 62.300 0.122 0.000 1.090 93 V CB -1.192 30.744 31.823 0.189 0.000 0.710 93 V HN 0.404 nan 8.190 nan 0.000 0.467 94 V N 1.014 120.936 119.914 0.013 0.000 2.379 94 V HA -0.168 3.953 4.120 0.001 0.000 0.245 94 V C 2.760 178.817 176.094 -0.061 0.000 1.044 94 V CA 2.363 64.594 62.300 -0.115 0.000 1.036 94 V CB -0.663 30.923 31.823 -0.394 0.000 0.664 94 V HN 0.600 nan 8.190 nan 0.000 0.453 95 E N -0.225 119.930 120.200 -0.076 0.000 2.204 95 E HA -0.207 4.143 4.350 0.001 0.000 0.194 95 E C 2.227 178.827 176.600 -0.000 0.000 0.989 95 E CA 0.648 57.011 56.400 -0.062 0.000 0.824 95 E CB -0.103 29.555 29.700 -0.069 0.000 0.756 95 E HN 0.329 nan 8.360 nan 0.000 0.477 96 K N 1.314 121.738 120.400 0.039 0.000 2.025 96 K HA -0.103 4.217 4.320 0.001 0.000 0.207 96 K C 2.031 178.691 176.600 0.100 0.000 1.049 96 K CA 0.904 57.229 56.287 0.063 0.000 0.933 96 K CB -0.249 32.295 32.500 0.073 0.000 0.714 96 K HN 0.025 nan 8.250 nan 0.000 0.438 97 V N 1.612 121.620 119.914 0.157 0.000 2.427 97 V HA -0.203 3.917 4.120 0.001 0.000 0.248 97 V C 2.593 178.836 176.094 0.249 0.000 1.051 97 V CA 1.750 64.197 62.300 0.244 0.000 1.048 97 V CB -0.778 31.261 31.823 0.360 0.000 0.666 97 V HN 0.396 nan 8.190 nan 0.000 0.456 98 A N 0.054 122.918 122.820 0.074 0.000 1.883 98 A HA -0.183 4.138 4.320 0.001 0.000 0.217 98 A C 2.396 180.013 177.584 0.055 0.000 1.186 98 A CA 2.189 54.212 52.037 -0.023 0.000 0.624 98 A CB -0.770 18.159 19.000 -0.120 0.000 0.822 98 A HN 0.340 nan 8.150 nan 0.000 0.444 99 V N 0.936 120.877 119.914 0.045 0.000 2.392 99 V HA -0.334 3.787 4.120 0.001 0.000 0.249 99 V C 2.076 178.193 176.094 0.039 0.000 1.059 99 V CA 2.289 64.608 62.300 0.032 0.000 1.051 99 V CB -1.226 30.610 31.823 0.022 0.000 0.658 99 V HN 0.654 nan 8.190 nan 0.000 0.455 100 N N -0.888 117.848 118.700 0.062 0.000 2.364 100 N HA -0.169 4.572 4.740 0.001 0.000 0.183 100 N C 1.638 177.059 175.510 -0.147 0.000 1.022 100 N CA 1.163 54.196 53.050 -0.028 0.000 0.883 100 N CB -0.103 38.366 38.487 -0.030 0.000 0.965 100 N HN 0.636 nan 8.380 nan 0.000 0.438 101 H N -0.148 118.929 119.070 0.012 0.000 2.553 101 H HA 0.221 4.778 4.556 0.001 0.000 0.276 101 H C 1.841 177.145 175.328 -0.041 0.000 0.979 101 H CA 0.205 56.251 56.048 -0.002 0.000 1.268 101 H CB 0.299 30.090 29.762 0.049 0.000 1.450 101 H HN 0.103 nan 8.280 nan 0.000 0.527 102 I N 0.737 121.345 120.570 0.065 0.000 2.286 102 I HA -0.235 3.935 4.170 0.001 0.000 0.248 102 I C 2.238 178.357 176.117 0.003 0.000 1.115 102 I CA 1.737 63.048 61.300 0.017 0.000 1.392 102 I CB -0.333 37.668 38.000 0.003 0.000 1.065 102 I HN 0.410 nan 8.210 nan 0.000 0.418 103 T N -1.511 113.039 114.554 -0.006 0.000 2.915 103 T HA -0.143 4.208 4.350 0.001 0.000 0.269 103 T C 1.793 176.481 174.700 -0.020 0.000 1.071 103 T CA 0.849 62.942 62.100 -0.013 0.000 1.132 103 T CB -0.269 68.588 68.868 -0.019 0.000 0.878 103 T HN 0.161 nan 8.240 nan 0.000 0.479 104 R N 0.570 121.043 120.500 -0.044 0.000 2.356 104 R HA 0.348 4.689 4.340 0.001 0.000 0.234 104 R C -0.049 176.229 176.300 -0.037 0.000 0.929 104 R CA -0.134 55.932 56.100 -0.057 0.000 1.084 104 R CB -0.141 30.072 30.300 -0.145 0.000 1.105 104 R HN 0.217 nan 8.270 nan 0.000 0.515 105 K N -0.030 120.364 120.400 -0.011 0.000 3.096 105 K HA -0.152 4.169 4.320 0.001 0.000 0.266 105 K C -0.876 175.703 176.600 -0.035 0.000 1.043 105 K CA 0.585 56.881 56.287 0.016 0.000 0.758 105 K CB -1.184 31.365 32.500 0.082 0.000 1.260 105 K HN 0.102 nan 8.250 nan 0.000 0.481 106 I N 1.177 121.701 120.570 -0.078 0.000 2.304 106 I HA 0.134 4.305 4.170 0.001 0.000 0.291 106 I C 1.241 177.360 176.117 0.003 0.000 1.018 106 I CA -0.495 60.743 61.300 -0.105 0.000 1.260 106 I CB 0.869 38.848 38.000 -0.034 0.000 1.390 106 I HN 0.312 nan 8.210 nan 0.000 0.475 107 S N 4.973 120.687 115.700 0.023 0.000 2.645 107 S HA 0.497 4.967 4.470 0.001 0.000 0.266 107 S C 1.291 175.926 174.600 0.059 0.000 1.258 107 S CA -0.049 58.172 58.200 0.036 0.000 0.990 107 S CB 1.560 64.790 63.200 0.050 0.000 0.967 107 S HN 0.674 nan 8.310 nan 0.000 0.556 108 A N 1.269 124.106 122.820 0.029 0.000 1.933 108 A HA 0.153 4.473 4.320 0.001 0.000 0.218 108 A C 2.382 180.027 177.584 0.101 0.000 1.175 108 A CA 1.791 53.850 52.037 0.036 0.000 0.628 108 A CB -1.704 17.293 19.000 -0.005 0.000 0.814 108 A HN 1.329 nan 8.150 nan 0.000 0.444 109 A N -0.339 122.529 122.820 0.080 0.000 1.902 109 A HA -0.168 4.152 4.320 0.001 0.000 0.217 109 A C 1.969 179.616 177.584 0.104 0.000 1.181 109 A CA 1.599 53.686 52.037 0.083 0.000 0.623 109 A CB -0.471 18.569 19.000 0.067 0.000 0.818 109 A HN 0.608 nan 8.150 nan 0.000 0.443 110 E N -1.636 118.634 120.200 0.116 0.000 2.152 110 E HA -0.115 4.236 4.350 0.001 0.000 0.192 110 E C 1.720 178.395 176.600 0.125 0.000 0.983 110 E CA 0.824 57.296 56.400 0.120 0.000 0.818 110 E CB -0.204 29.567 29.700 0.119 0.000 0.758 110 E HN 0.697 nan 8.360 nan 0.000 0.467 111 F N 1.246 121.193 119.950 -0.005 0.000 2.216 111 F HA -0.054 4.474 4.527 0.001 0.000 0.300 111 F C 2.148 177.949 175.800 0.000 0.000 1.085 111 F CA 1.535 59.520 58.000 -0.024 0.000 1.326 111 F CB -0.220 38.734 39.000 -0.077 0.000 1.027 111 F HN -0.056 nan 8.300 nan 0.000 0.497 112 G N -0.122 108.784 108.800 0.177 0.000 2.559 112 G HA2 -0.221 3.740 3.960 0.001 0.000 0.216 112 G HA3 -0.221 3.740 3.960 0.001 0.000 0.216 112 G C 1.558 176.470 174.900 0.021 0.000 1.126 112 G CA 0.286 45.447 45.100 0.101 0.000 0.778 112 G HN 0.328 nan 8.290 nan 0.000 0.543 113 K N -0.448 119.955 120.400 0.005 0.000 2.515 113 K HA 0.071 4.392 4.320 0.001 0.000 0.196 113 K C 1.812 178.381 176.600 -0.051 0.000 1.038 113 K CA 0.035 56.322 56.287 -0.000 0.000 0.967 113 K CB 0.029 32.550 32.500 0.036 0.000 0.780 113 K HN 0.328 nan 8.250 nan 0.000 0.483 114 I N 1.476 121.974 120.570 -0.120 0.000 2.928 114 I HA -0.143 4.027 4.170 0.001 0.000 0.266 114 I C 1.078 177.140 176.117 -0.092 0.000 1.234 114 I CA 1.041 62.247 61.300 -0.157 0.000 1.483 114 I CB -0.185 37.639 38.000 -0.293 0.000 1.097 114 I HN 0.134 nan 8.210 nan 0.000 0.455 115 N N 0.149 118.825 118.700 -0.040 0.000 2.104 115 N HA -0.160 4.581 4.740 0.001 0.000 0.190 115 N C 1.953 177.457 175.510 -0.010 0.000 1.024 115 N CA 1.170 54.222 53.050 0.003 0.000 0.853 115 N CB -0.434 38.075 38.487 0.036 0.000 1.008 115 N HN 0.502 nan 8.380 nan 0.000 0.424 116 G N 1.698 110.488 108.800 -0.017 0.000 2.480 116 G HA2 -0.179 3.782 3.960 0.001 0.000 0.216 116 G HA3 -0.179 3.782 3.960 0.001 0.000 0.216 116 G C -0.811 174.064 174.900 -0.042 0.000 1.200 116 G CA 0.696 45.786 45.100 -0.018 0.000 0.782 116 G HN 0.283 nan 8.290 nan 0.000 0.554 117 P HA -0.056 nan 4.420 nan 0.000 0.215 117 P C 1.971 179.202 177.300 -0.116 0.000 1.157 117 P CA 0.798 63.837 63.100 -0.102 0.000 0.868 117 P CB -0.074 31.541 31.700 -0.141 0.000 0.788 118 I N -0.647 119.848 120.570 -0.125 0.000 2.208 118 I HA -0.290 3.881 4.170 0.001 0.000 0.245 118 I C 2.422 178.461 176.117 -0.130 0.000 1.097 118 I CA 1.517 62.712 61.300 -0.176 0.000 1.363 118 I CB -0.456 37.440 38.000 -0.172 0.000 1.051 118 I HN -0.069 nan 8.210 nan 0.000 0.413 119 K N 1.720 122.089 120.400 -0.052 0.000 2.032 119 K HA -0.203 4.118 4.320 0.001 0.000 0.209 119 K C 1.995 178.587 176.600 -0.013 0.000 1.048 119 K CA 1.702 57.987 56.287 -0.003 0.000 0.927 119 K CB -0.085 32.427 32.500 0.021 0.000 0.712 119 K HN 0.161 nan 8.250 nan 0.000 0.441 120 K N -0.183 120.197 120.400 -0.034 0.000 2.057 120 K HA -0.061 4.260 4.320 0.001 0.000 0.206 120 K C 2.028 178.599 176.600 -0.049 0.000 1.050 120 K CA 1.400 57.667 56.287 -0.032 0.000 0.935 120 K CB -0.118 32.359 32.500 -0.039 0.000 0.715 120 K HN -0.027 nan 8.250 nan 0.000 0.439 121 V N 2.014 121.875 119.914 -0.088 0.000 2.427 121 V HA -0.218 3.903 4.120 0.001 0.000 0.248 121 V C 2.212 178.244 176.094 -0.103 0.000 1.051 121 V CA 1.511 63.743 62.300 -0.112 0.000 1.048 121 V CB -0.391 31.331 31.823 -0.168 0.000 0.666 121 V HN 0.269 nan 8.190 nan 0.000 0.456 122 L N 0.012 121.171 121.223 -0.106 0.000 2.056 122 L HA -0.135 4.205 4.340 0.001 0.000 0.207 122 L C 2.747 179.668 176.870 0.085 0.000 1.078 122 L CA 1.518 56.328 54.840 -0.051 0.000 0.749 122 L CB -0.804 41.238 42.059 -0.028 0.000 0.901 122 L HN 0.358 nan 8.230 nan 0.000 0.433 123 A N 0.249 123.104 122.820 0.059 0.000 1.940 123 A HA -0.231 4.089 4.320 0.001 0.000 0.219 123 A C 2.470 180.080 177.584 0.043 0.000 1.176 123 A CA 2.017 54.094 52.037 0.065 0.000 0.631 123 A CB -0.713 18.311 19.000 0.040 0.000 0.814 123 A HN 0.540 nan 8.150 nan 0.000 0.446 124 S N -0.796 114.914 115.700 0.017 0.000 2.507 124 S HA -0.043 4.427 4.470 0.001 0.000 0.235 124 S C 1.158 175.769 174.600 0.018 0.000 0.988 124 S CA 1.111 59.313 58.200 0.003 0.000 0.944 124 S CB -0.057 63.130 63.200 -0.021 0.000 0.762 124 S HN 0.459 nan 8.310 nan 0.000 0.526 125 K N 1.293 121.733 120.400 0.067 0.000 2.399 125 K HA 0.278 4.599 4.320 0.001 0.000 0.204 125 K C 0.278 176.968 176.600 0.150 0.000 1.023 125 K CA -0.115 56.248 56.287 0.127 0.000 1.127 125 K CB -0.425 32.175 32.500 0.167 0.000 0.856 125 K HN 0.330 nan 8.250 nan 0.000 0.514 126 N N 0.528 119.261 118.700 0.056 0.000 2.815 126 N HA -0.175 4.566 4.740 0.001 0.000 0.249 126 N C -1.508 173.863 175.510 -0.232 0.000 1.114 126 N CA 0.333 53.332 53.050 -0.085 0.000 0.717 126 N CB -1.511 36.875 38.487 -0.168 0.000 1.074 126 N HN 0.093 nan 8.380 nan 0.000 0.555 127 F N 0.584 120.506 119.950 -0.047 0.000 2.375 127 F HA 0.572 5.100 4.527 0.001 0.000 0.361 127 F C 1.531 177.416 175.800 0.141 0.000 1.117 127 F CA 0.069 58.053 58.000 -0.027 0.000 1.037 127 F CB 1.347 40.215 39.000 -0.220 0.000 1.192 127 F HN 0.012 nan 8.300 nan 0.000 0.452 128 G N 1.869 110.877 108.800 0.346 0.000 2.508 128 G HA2 0.060 4.021 3.960 0.001 0.000 0.278 128 G HA3 0.060 4.021 3.960 0.001 0.000 0.278 128 G C 0.449 175.505 174.900 0.260 0.000 1.389 128 G CA -0.367 44.880 45.100 0.245 0.000 1.050 128 G HN 0.551 nan 8.290 nan 0.000 0.522 129 D N -0.781 119.710 120.400 0.151 0.000 2.172 129 D HA -0.158 4.483 4.640 0.001 0.000 0.196 129 D C 2.130 178.491 176.300 0.101 0.000 0.999 129 D CA 1.383 55.452 54.000 0.115 0.000 0.856 129 D CB 0.040 40.880 40.800 0.068 0.000 0.934 129 D HN 0.505 nan 8.370 nan 0.000 0.453 130 K N -0.529 119.901 120.400 0.050 0.000 2.074 130 K HA -0.215 4.106 4.320 0.001 0.000 0.209 130 K C 1.742 178.276 176.600 -0.110 0.000 1.048 130 K CA 1.254 57.485 56.287 -0.092 0.000 0.926 130 K CB -0.174 32.178 32.500 -0.248 0.000 0.713 130 K HN 0.241 nan 8.250 nan 0.000 0.444 131 Y N -0.098 120.326 120.300 0.206 0.000 2.337 131 Y HA 0.039 4.590 4.550 0.001 0.000 0.293 131 Y C 2.328 178.432 175.900 0.339 0.000 1.123 131 Y CA 0.844 59.122 58.100 0.297 0.000 1.201 131 Y CB -0.314 38.385 38.460 0.398 0.000 1.011 131 Y HN 0.172 nan 8.280 nan 0.000 0.545 132 A N 0.485 123.525 122.820 0.366 0.000 1.933 132 A HA -0.222 4.098 4.320 0.001 0.000 0.218 132 A C 1.893 179.618 177.584 0.236 0.000 1.175 132 A CA 1.984 54.185 52.037 0.274 0.000 0.628 132 A CB -0.915 18.187 19.000 0.168 0.000 0.814 132 A HN 0.604 nan 8.150 nan 0.000 0.444 133 N N 0.016 118.813 118.700 0.161 0.000 2.244 133 N HA -0.031 4.710 4.740 0.001 0.000 0.183 133 N C 1.950 177.513 175.510 0.088 0.000 1.016 133 N CA 0.823 53.932 53.050 0.099 0.000 0.866 133 N CB -0.214 38.301 38.487 0.047 0.000 0.980 133 N HN 0.503 nan 8.380 nan 0.000 0.430 134 A N 0.652 123.529 122.820 0.095 0.000 1.877 134 A HA -0.130 4.190 4.320 0.001 0.000 0.216 134 A C 1.614 179.182 177.584 -0.026 0.000 1.186 134 A CA 1.036 53.075 52.037 0.004 0.000 0.620 134 A CB -0.950 18.040 19.000 -0.018 0.000 0.822 134 A HN 0.411 nan 8.150 nan 0.000 0.443 135 W N -0.301 121.034 121.300 0.059 0.000 2.402 135 W HA 0.066 4.726 4.660 0.001 0.000 0.286 135 W C 2.675 179.215 176.519 0.035 0.000 1.221 135 W CA 1.181 58.556 57.345 0.050 0.000 1.257 135 W CB -0.130 29.368 29.460 0.063 0.000 1.120 135 W HN 0.391 nan 8.180 nan 0.000 0.551 136 A N 0.347 123.304 122.820 0.227 0.000 1.972 136 A HA -0.202 4.118 4.320 0.001 0.000 0.219 136 A C 1.915 179.547 177.584 0.078 0.000 1.169 136 A CA 1.597 53.719 52.037 0.142 0.000 0.635 136 A CB -0.507 18.556 19.000 0.105 0.000 0.810 136 A HN 0.289 nan 8.150 nan 0.000 0.446 137 K N -1.058 119.361 120.400 0.032 0.000 2.155 137 K HA -0.028 4.293 4.320 0.001 0.000 0.203 137 K C 1.837 178.403 176.600 -0.056 0.000 1.052 137 K CA 1.079 57.353 56.287 -0.021 0.000 0.948 137 K CB -0.241 32.230 32.500 -0.048 0.000 0.728 137 K HN 0.409 nan 8.250 nan 0.000 0.448 138 L N 0.868 122.049 121.223 -0.070 0.000 2.072 138 L HA -0.095 4.246 4.340 0.001 0.000 0.205 138 L C 1.927 178.771 176.870 -0.044 0.000 1.079 138 L CA 1.370 56.137 54.840 -0.121 0.000 0.752 138 L CB -0.234 41.709 42.059 -0.194 0.000 0.906 138 L HN -0.156 nan 8.230 nan 0.000 0.436 139 V N 0.262 120.231 119.914 0.092 0.000 2.490 139 V HA -0.258 3.863 4.120 0.001 0.000 0.250 139 V C 2.791 178.946 176.094 0.101 0.000 1.061 139 V CA 1.439 63.852 62.300 0.188 0.000 1.064 139 V CB -1.310 30.651 31.823 0.230 0.000 0.670 139 V HN 0.594 nan 8.190 nan 0.000 0.461 140 A N -0.212 122.628 122.820 0.033 0.000 2.019 140 A HA -0.136 4.185 4.320 0.001 0.000 0.219 140 A C 2.343 179.877 177.584 -0.084 0.000 1.164 140 A CA 1.847 53.878 52.037 -0.011 0.000 0.644 140 A CB -0.506 18.485 19.000 -0.015 0.000 0.805 140 A HN 0.379 nan 8.150 nan 0.000 0.449 141 V N -0.513 119.321 119.914 -0.133 0.000 2.427 141 V HA -0.199 3.921 4.120 0.001 0.000 0.248 141 V C 2.514 178.452 176.094 -0.259 0.000 1.051 141 V CA 1.902 64.075 62.300 -0.211 0.000 1.048 141 V CB -0.705 30.950 31.823 -0.280 0.000 0.666 141 V HN 0.384 nan 8.190 nan 0.000 0.456 142 V N -0.425 119.324 119.914 -0.275 0.000 2.379 142 V HA -0.272 3.849 4.120 0.001 0.000 0.245 142 V C 2.440 178.278 176.094 -0.427 0.000 1.044 142 V CA 1.769 63.835 62.300 -0.390 0.000 1.036 142 V CB -0.773 30.775 31.823 -0.460 0.000 0.664 142 V HN 0.548 nan 8.190 nan 0.000 0.453 143 Q N 0.178 119.800 119.800 -0.297 0.000 2.135 143 Q HA -0.198 4.143 4.340 0.001 0.000 0.204 143 Q C 2.345 178.244 176.000 -0.168 0.000 0.981 143 Q CA 1.765 57.441 55.803 -0.211 0.000 0.856 143 Q CB -0.432 28.279 28.738 -0.045 0.000 0.902 143 Q HN 0.678 nan 8.270 nan 0.000 0.425 144 A N 0.549 123.276 122.820 -0.155 0.000 2.121 144 A HA 0.004 4.325 4.320 0.001 0.000 0.218 144 A C 1.989 179.488 177.584 -0.141 0.000 1.154 144 A CA 1.366 53.327 52.037 -0.127 0.000 0.679 144 A CB -0.263 18.662 19.000 -0.125 0.000 0.795 144 A HN 0.359 nan 8.150 nan 0.000 0.458 145 A N -1.161 121.547 122.820 -0.187 0.000 2.308 145 A HA 0.555 4.875 4.320 0.001 0.000 0.217 145 A C 0.836 178.330 177.584 -0.150 0.000 1.216 145 A CA -0.234 51.701 52.037 -0.169 0.000 0.864 145 A CB -0.091 18.790 19.000 -0.198 0.000 0.902 145 A HN 0.397 nan 8.150 nan 0.000 0.499 146 L N 0.000 121.122 121.223 -0.168 0.000 2.949 146 L HA 0.000 4.341 4.340 0.001 0.000 0.249 146 L CA 0.000 54.757 54.840 -0.138 0.000 0.813 146 L CB 0.000 41.946 42.059 -0.188 0.000 0.961 146 L HN 0.000 nan 8.230 nan 0.000 0.502