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 2av0_1_A DATA FIRST_RESID 2 DATA SEQUENCE SVYDAAAQLT ADVKKDLRDS WKVIGSDKKG NGVALMTTLF ADNQETIGYF DATA SEQUENCE KRLGDVSQGM ANDKLRGHSI TLMYALQNFI DQLDNPDDLV CVVEKLAVNH 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 0.000 174.584 174.600 -0.026 0.000 1.055 2 S CA 0.000 58.210 58.200 0.017 0.000 1.107 2 S CB 0.000 63.236 63.200 0.060 0.000 0.593 3 V N 6.100 125.960 119.914 -0.091 0.000 2.490 3 V HA -0.054 4.067 4.120 0.001 0.000 0.250 3 V C 1.472 177.406 176.094 -0.267 0.000 1.061 3 V CA 1.981 64.144 62.300 -0.228 0.000 1.064 3 V CB -0.731 30.881 31.823 -0.352 0.000 0.670 3 V HN 0.936 nan 8.190 nan 0.000 0.461 4 Y N 0.365 120.624 120.300 -0.070 0.000 2.263 4 Y HA -0.100 4.450 4.550 0.001 0.000 0.292 4 Y C 2.509 178.373 175.900 -0.060 0.000 1.130 4 Y CA 1.770 59.832 58.100 -0.064 0.000 1.179 4 Y CB -0.343 38.086 38.460 -0.051 0.000 0.998 4 Y HN 0.331 nan 8.280 nan 0.000 0.532 5 D N -0.502 119.948 120.400 0.084 0.000 2.183 5 D HA -0.082 4.559 4.640 0.001 0.000 0.203 5 D C 2.218 178.509 176.300 -0.016 0.000 0.969 5 D CA 1.162 55.179 54.000 0.029 0.000 0.842 5 D CB -0.279 40.532 40.800 0.019 0.000 0.957 5 D HN 0.330 nan 8.370 nan 0.000 0.484 6 A N 1.215 124.006 122.820 -0.047 0.000 1.898 6 A HA -0.003 4.317 4.320 0.001 0.000 0.216 6 A C 2.313 179.840 177.584 -0.094 0.000 1.181 6 A CA 1.855 53.846 52.037 -0.076 0.000 0.620 6 A CB -0.565 18.372 19.000 -0.105 0.000 0.819 6 A HN 0.216 nan 8.150 nan 0.000 0.442 7 A N -0.220 122.532 122.820 -0.114 0.000 2.019 7 A HA 0.210 4.531 4.320 0.001 0.000 0.219 7 A C 2.333 179.871 177.584 -0.076 0.000 1.164 7 A CA 1.746 53.709 52.037 -0.123 0.000 0.644 7 A CB -0.763 18.150 19.000 -0.146 0.000 0.805 7 A HN 1.039 nan 8.150 nan 0.000 0.449 8 A N -1.289 121.506 122.820 -0.042 0.000 2.119 8 A HA -0.069 4.252 4.320 0.001 0.000 0.217 8 A C 1.902 179.463 177.584 -0.039 0.000 1.153 8 A CA 1.108 53.128 52.037 -0.028 0.000 0.692 8 A CB -0.263 18.733 19.000 -0.007 0.000 0.799 8 A HN 0.467 nan 8.150 nan 0.000 0.458 9 Q N -0.409 119.361 119.800 -0.050 0.000 2.435 9 Q HA 0.097 4.438 4.340 0.001 0.000 0.207 9 Q C 0.119 176.081 176.000 -0.064 0.000 0.956 9 Q CA 0.427 56.199 55.803 -0.051 0.000 0.917 9 Q CB -0.182 28.525 28.738 -0.051 0.000 0.997 9 Q HN 0.642 nan 8.270 nan 0.000 0.497 10 L N 2.827 124.004 121.223 -0.078 0.000 2.395 10 L HA 0.101 4.442 4.340 0.001 0.000 0.268 10 L C 0.778 177.604 176.870 -0.074 0.000 1.223 10 L CA -0.391 54.394 54.840 -0.093 0.000 1.093 10 L CB -0.383 41.605 42.059 -0.118 0.000 1.349 10 L HN 0.011 nan 8.230 nan 0.000 0.427 11 T N -1.770 112.745 114.554 -0.064 0.000 2.732 11 T HA 0.353 4.704 4.350 0.001 0.000 0.287 11 T C 1.503 176.172 174.700 -0.051 0.000 0.993 11 T CA -0.078 61.992 62.100 -0.050 0.000 0.966 11 T CB 1.538 70.380 68.868 -0.042 0.000 1.047 11 T HN 0.403 nan 8.240 nan 0.000 0.527 12 A N 1.305 124.102 122.820 -0.038 0.000 1.892 12 A HA -0.194 4.127 4.320 0.001 0.000 0.218 12 A C 2.147 179.710 177.584 -0.035 0.000 1.188 12 A CA 2.142 54.160 52.037 -0.032 0.000 0.631 12 A CB -1.263 17.724 19.000 -0.021 0.000 0.822 12 A HN 1.023 nan 8.150 nan 0.000 0.447 13 D N -0.146 120.232 120.400 -0.037 0.000 2.144 13 D HA -0.112 4.529 4.640 0.001 0.000 0.200 13 D C 1.876 178.140 176.300 -0.060 0.000 0.978 13 D CA 1.666 55.642 54.000 -0.041 0.000 0.833 13 D CB -0.807 39.968 40.800 -0.042 0.000 0.961 13 D HN 0.277 nan 8.370 nan 0.000 0.470 14 V N 1.180 121.049 119.914 -0.074 0.000 2.358 14 V HA -0.218 3.902 4.120 0.001 0.000 0.246 14 V C 2.648 178.670 176.094 -0.121 0.000 1.047 14 V CA 1.743 63.980 62.300 -0.104 0.000 1.035 14 V CB -0.542 31.216 31.823 -0.108 0.000 0.658 14 V HN 0.153 nan 8.190 nan 0.000 0.452 15 K N 0.116 120.456 120.400 -0.101 0.000 2.057 15 K HA -0.247 4.074 4.320 0.001 0.000 0.207 15 K C 2.256 178.817 176.600 -0.066 0.000 1.049 15 K CA 1.603 57.828 56.287 -0.104 0.000 0.931 15 K CB -0.211 32.243 32.500 -0.076 0.000 0.714 15 K HN 0.206 nan 8.250 nan 0.000 0.440 16 K N 1.472 121.854 120.400 -0.030 0.000 2.057 16 K HA -0.148 4.173 4.320 0.001 0.000 0.207 16 K C 1.490 178.127 176.600 0.062 0.000 1.049 16 K CA 1.757 58.055 56.287 0.018 0.000 0.931 16 K CB -0.128 32.386 32.500 0.024 0.000 0.714 16 K HN 0.047 nan 8.250 nan 0.000 0.440 17 D N 0.116 120.538 120.400 0.037 0.000 2.144 17 D HA -0.123 4.518 4.640 0.001 0.000 0.200 17 D C 1.881 178.283 176.300 0.171 0.000 0.978 17 D CA 0.927 55.009 54.000 0.137 0.000 0.833 17 D CB -0.038 40.716 40.800 -0.078 0.000 0.961 17 D HN 0.205 nan 8.370 nan 0.000 0.470 18 L N 0.365 121.550 121.223 -0.063 0.000 2.027 18 L HA -0.116 4.224 4.340 0.001 0.000 0.206 18 L C 2.628 179.507 176.870 0.014 0.000 1.074 18 L CA 1.112 55.801 54.840 -0.251 0.000 0.745 18 L CB -0.212 41.533 42.059 -0.524 0.000 0.898 18 L HN -0.064 nan 8.230 nan 0.000 0.433 19 R N -0.126 120.397 120.500 0.038 0.000 2.073 19 R HA -0.152 4.189 4.340 0.001 0.000 0.234 19 R C 1.957 178.364 176.300 0.178 0.000 1.134 19 R CA 1.546 57.724 56.100 0.129 0.000 0.952 19 R CB -0.437 29.912 30.300 0.081 0.000 0.850 19 R HN 0.353 nan 8.270 nan 0.000 0.433 20 D N 0.289 120.785 120.400 0.159 0.000 2.117 20 D HA -0.131 4.510 4.640 0.001 0.000 0.197 20 D C 2.075 178.397 176.300 0.036 0.000 0.987 20 D CA 1.937 56.031 54.000 0.155 0.000 0.829 20 D CB -0.218 40.732 40.800 0.249 0.000 0.961 20 D HN 0.241 nan 8.370 nan 0.000 0.460 21 S N -0.476 115.183 115.700 -0.069 0.000 2.406 21 S HA -0.125 4.346 4.470 0.001 0.000 0.228 21 S C 2.026 176.528 174.600 -0.163 0.000 1.020 21 S CA 0.200 58.041 58.200 -0.599 0.000 0.965 21 S CB -0.901 61.995 63.200 -0.507 0.000 0.798 21 S HN 0.501 nan 8.310 nan 0.000 0.488 22 W N 2.955 124.272 121.300 0.029 0.000 2.374 22 W HA -0.058 4.603 4.660 0.001 0.000 0.288 22 W C 2.074 178.590 176.519 -0.006 0.000 1.218 22 W CA 1.452 58.853 57.345 0.094 0.000 1.245 22 W CB -0.168 29.406 29.460 0.189 0.000 1.126 22 W HN 0.389 nan 8.180 nan 0.000 0.545 23 K N 0.418 120.805 120.400 -0.021 0.000 2.113 23 K HA -0.215 4.105 4.320 0.001 0.000 0.208 23 K C 1.655 178.133 176.600 -0.204 0.000 1.047 23 K CA 1.965 58.187 56.287 -0.107 0.000 0.928 23 K CB -0.247 32.259 32.500 0.010 0.000 0.716 23 K HN 0.074 nan 8.250 nan 0.000 0.446 24 V N 1.924 121.733 119.914 -0.175 0.000 2.300 24 V HA -0.178 3.943 4.120 0.001 0.000 0.241 24 V C 2.237 178.172 176.094 -0.264 0.000 1.034 24 V CA 1.600 63.820 62.300 -0.134 0.000 1.021 24 V CB -0.410 31.468 31.823 0.092 0.000 0.662 24 V HN 0.455 nan 8.190 nan 0.000 0.458 25 I N -0.104 120.254 120.570 -0.354 0.000 2.493 25 I HA 0.017 4.188 4.170 0.001 0.000 0.254 25 I C 2.126 177.829 176.117 -0.689 0.000 1.160 25 I CA 1.842 62.895 61.300 -0.411 0.000 1.445 25 I CB -0.960 36.828 38.000 -0.353 0.000 1.086 25 I HN 0.263 nan 8.210 nan 0.000 0.433 26 G N 1.238 109.313 108.800 -1.208 0.000 2.744 26 G HA2 -0.123 3.837 3.960 0.001 0.000 0.211 26 G HA3 -0.123 3.837 3.960 0.001 0.000 0.211 26 G C 1.682 176.130 174.900 -0.752 0.000 1.143 26 G CA 0.661 44.801 45.100 -1.600 0.000 0.788 26 G HN 0.593 nan 8.290 nan 0.000 0.534 27 S N -0.666 114.731 115.700 -0.505 0.000 2.453 27 S HA -0.013 4.458 4.470 0.001 0.000 0.231 27 S C 0.725 175.195 174.600 -0.217 0.000 1.005 27 S CA 0.835 58.862 58.200 -0.288 0.000 0.949 27 S CB 0.249 63.328 63.200 -0.202 0.000 0.774 27 S HN 0.169 nan 8.310 nan 0.000 0.510 28 D N 0.615 120.871 120.400 -0.240 0.000 2.443 28 D HA 0.360 5.000 4.640 0.001 0.000 0.281 28 D C 0.561 176.753 176.300 -0.179 0.000 1.210 28 D CA -0.424 53.477 54.000 -0.165 0.000 0.875 28 D CB 0.697 41.420 40.800 -0.127 0.000 1.125 28 D HN 0.102 nan 8.370 nan 0.000 0.503 29 K N 1.070 121.362 120.400 -0.179 0.000 2.097 29 K HA -0.140 4.181 4.320 0.001 0.000 0.206 29 K C 1.741 178.292 176.600 -0.081 0.000 1.049 29 K CA 0.826 57.016 56.287 -0.162 0.000 0.933 29 K CB 0.375 32.758 32.500 -0.195 0.000 0.717 29 K HN 0.191 nan 8.250 nan 0.000 0.442 30 K N 0.662 121.035 120.400 -0.044 0.000 2.001 30 K HA -0.123 4.198 4.320 0.001 0.000 0.208 30 K C 2.232 178.812 176.600 -0.033 0.000 1.048 30 K CA 1.631 57.908 56.287 -0.017 0.000 0.932 30 K CB -0.318 32.183 32.500 0.000 0.000 0.715 30 K HN 0.195 nan 8.250 nan 0.000 0.437 31 G N 0.912 109.682 108.800 -0.049 0.000 2.421 31 G HA2 -0.243 3.717 3.960 0.001 0.000 0.216 31 G HA3 -0.243 3.717 3.960 0.001 0.000 0.216 31 G C 1.314 176.172 174.900 -0.068 0.000 1.171 31 G CA 0.828 45.896 45.100 -0.053 0.000 0.775 31 G HN 0.305 nan 8.290 nan 0.000 0.543 32 N N 1.088 119.730 118.700 -0.096 0.000 2.331 32 N HA -0.043 4.697 4.740 0.001 0.000 0.180 32 N C 2.303 177.750 175.510 -0.105 0.000 1.019 32 N CA 1.074 54.055 53.050 -0.114 0.000 0.881 32 N CB -0.509 37.883 38.487 -0.160 0.000 0.972 32 N HN 0.322 nan 8.380 nan 0.000 0.435 33 G N 0.732 109.480 108.800 -0.087 0.000 2.402 33 G HA2 -0.142 3.818 3.960 0.001 0.000 0.216 33 G HA3 -0.142 3.818 3.960 0.001 0.000 0.216 33 G C 1.659 176.523 174.900 -0.061 0.000 1.162 33 G CA 0.518 45.576 45.100 -0.071 0.000 0.777 33 G HN 0.173 nan 8.290 nan 0.000 0.539 34 V N 1.489 121.379 119.914 -0.040 0.000 2.427 34 V HA -0.065 4.056 4.120 0.001 0.000 0.248 34 V C 3.285 179.347 176.094 -0.054 0.000 1.051 34 V CA 1.789 64.076 62.300 -0.023 0.000 1.048 34 V CB -0.634 31.189 31.823 -0.001 0.000 0.666 34 V HN 0.461 nan 8.190 nan 0.000 0.456 35 A N -0.221 122.559 122.820 -0.067 0.000 1.902 35 A HA -0.159 4.162 4.320 0.001 0.000 0.217 35 A C 2.236 179.752 177.584 -0.113 0.000 1.181 35 A CA 1.698 53.688 52.037 -0.077 0.000 0.623 35 A CB -0.496 18.458 19.000 -0.076 0.000 0.818 35 A HN 0.485 nan 8.150 nan 0.000 0.443 36 L N -1.112 120.031 121.223 -0.133 0.000 2.017 36 L HA -0.224 4.117 4.340 0.001 0.000 0.208 36 L C 2.882 179.601 176.870 -0.252 0.000 1.073 36 L CA 1.323 56.060 54.840 -0.172 0.000 0.745 36 L CB -0.433 41.528 42.059 -0.164 0.000 0.894 36 L HN 0.360 nan 8.230 nan 0.000 0.432 37 M N -0.568 118.866 119.600 -0.278 0.000 2.099 37 M HA -0.136 4.345 4.480 0.001 0.000 0.262 37 M C 2.573 178.480 176.300 -0.655 0.000 1.067 37 M CA 2.295 57.265 55.300 -0.550 0.000 1.124 37 M CB -1.593 30.798 32.600 -0.348 0.000 1.353 37 M HN 0.426 nan 8.290 nan 0.000 0.410 38 T N -2.553 111.863 114.554 -0.231 0.000 2.833 38 T HA -0.098 4.252 4.350 0.001 0.000 0.269 38 T C 1.779 176.426 174.700 -0.088 0.000 1.054 38 T CA 1.925 63.997 62.100 -0.047 0.000 1.135 38 T CB -0.896 67.980 68.868 0.014 0.000 0.869 38 T HN 0.280 nan 8.240 nan 0.000 0.466 39 T N 2.146 116.613 114.554 -0.144 0.000 2.777 39 T HA 0.081 4.431 4.350 0.001 0.000 0.266 39 T C 1.785 176.402 174.700 -0.138 0.000 1.040 39 T CA 1.087 63.121 62.100 -0.109 0.000 1.141 39 T CB -0.497 68.308 68.868 -0.106 0.000 0.868 39 T HN 0.254 nan 8.240 nan 0.000 0.444 40 L N 0.723 121.781 121.223 -0.275 0.000 2.012 40 L HA -0.027 4.314 4.340 0.001 0.000 0.210 40 L C 1.875 178.652 176.870 -0.155 0.000 1.073 40 L CA 1.863 56.534 54.840 -0.281 0.000 0.748 40 L CB -0.820 40.951 42.059 -0.480 0.000 0.891 40 L HN 0.133 nan 8.230 nan 0.000 0.431 41 F N 0.001 119.902 119.950 -0.080 0.000 2.234 41 F HA -0.041 4.486 4.527 0.001 0.000 0.299 41 F C 2.523 178.303 175.800 -0.033 0.000 1.087 41 F CA 0.804 58.766 58.000 -0.064 0.000 1.340 41 F CB -1.637 37.302 39.000 -0.101 0.000 1.031 41 F HN 0.214 nan 8.300 nan 0.000 0.500 42 A N -0.211 122.686 122.820 0.129 0.000 1.897 42 A HA -0.098 4.223 4.320 0.001 0.000 0.215 42 A C 1.763 179.376 177.584 0.048 0.000 1.181 42 A CA 1.724 53.804 52.037 0.073 0.000 0.620 42 A CB -0.565 18.459 19.000 0.039 0.000 0.821 42 A HN 0.231 nan 8.150 nan 0.000 0.443 43 D N -0.478 119.940 120.400 0.030 0.000 2.354 43 D HA 0.048 4.689 4.640 0.001 0.000 0.209 43 D C -0.451 175.872 176.300 0.039 0.000 1.015 43 D CA 0.524 54.538 54.000 0.024 0.000 0.867 43 D CB -0.084 40.719 40.800 0.004 0.000 0.933 43 D HN 0.456 nan 8.370 nan 0.000 0.520 44 N N 1.192 119.929 118.700 0.062 0.000 2.733 44 N HA -0.019 4.722 4.740 0.001 0.000 0.271 44 N C 1.201 176.788 175.510 0.128 0.000 1.720 44 N CA -0.204 52.898 53.050 0.086 0.000 0.803 44 N CB 1.094 39.633 38.487 0.086 0.000 1.208 44 N HN -0.148 nan 8.380 nan 0.000 0.498 45 Q N 1.400 121.261 119.800 0.101 0.000 2.248 45 Q HA -0.239 4.102 4.340 0.001 0.000 0.208 45 Q C 0.988 177.042 176.000 0.090 0.000 0.984 45 Q CA 1.685 57.546 55.803 0.096 0.000 0.875 45 Q CB 0.009 28.779 28.738 0.053 0.000 0.910 45 Q HN 0.658 nan 8.270 nan 0.000 0.433 46 E N 1.411 121.662 120.200 0.084 0.000 2.515 46 E HA -0.100 4.251 4.350 0.001 0.000 0.201 46 E C 1.146 177.798 176.600 0.086 0.000 1.071 46 E CA 1.469 57.905 56.400 0.059 0.000 0.880 46 E CB -0.422 29.310 29.700 0.054 0.000 0.828 46 E HN 0.536 nan 8.360 nan 0.000 0.540 47 T N -1.992 112.687 114.554 0.208 0.000 3.044 47 T HA 0.215 4.566 4.350 0.001 0.000 0.250 47 T C 2.055 177.034 174.700 0.466 0.000 1.081 47 T CA -0.104 62.233 62.100 0.394 0.000 1.040 47 T CB -0.406 68.771 68.868 0.515 0.000 0.962 47 T HN 0.098 nan 8.240 nan 0.000 0.506 48 I N 2.054 122.791 120.570 0.278 0.000 2.335 48 I HA -0.086 4.085 4.170 0.001 0.000 0.251 48 I C 2.919 179.104 176.117 0.113 0.000 1.129 48 I CA 1.406 62.781 61.300 0.126 0.000 1.402 48 I CB -0.781 37.165 38.000 -0.090 0.000 1.069 48 I HN 0.453 nan 8.210 nan 0.000 0.424 49 G N 0.137 108.932 108.800 -0.008 0.000 2.450 49 G HA2 -0.273 3.688 3.960 0.001 0.000 0.220 49 G HA3 -0.273 3.688 3.960 0.001 0.000 0.220 49 G C 1.365 176.212 174.900 -0.088 0.000 1.130 49 G CA 0.641 45.677 45.100 -0.107 0.000 0.760 49 G HN 0.323 nan 8.290 nan 0.000 0.557 50 Y N -0.447 119.871 120.300 0.030 0.000 2.421 50 Y HA 0.151 4.702 4.550 0.001 0.000 0.292 50 Y C 1.337 177.045 175.900 -0.321 0.000 1.136 50 Y CA 0.081 58.078 58.100 -0.171 0.000 1.255 50 Y CB -0.206 38.070 38.460 -0.307 0.000 0.991 50 Y HN 0.194 nan 8.280 nan 0.000 0.552 51 F N -0.298 119.723 119.950 0.118 0.000 2.798 51 F HA 0.199 4.726 4.527 0.001 0.000 0.291 51 F C 1.427 177.192 175.800 -0.058 0.000 1.174 51 F CA -0.643 57.364 58.000 0.013 0.000 1.392 51 F CB -0.016 38.977 39.000 -0.012 0.000 0.966 51 F HN -0.207 nan 8.300 nan 0.000 0.509 52 K N 0.502 120.941 120.400 0.064 0.000 2.160 52 K HA -0.211 4.110 4.320 0.001 0.000 0.206 52 K C 2.207 178.817 176.600 0.017 0.000 1.047 52 K CA 0.959 57.256 56.287 0.017 0.000 0.930 52 K CB -0.315 32.183 32.500 -0.003 0.000 0.720 52 K HN 0.350 nan 8.250 nan 0.000 0.450 53 R N 1.093 121.608 120.500 0.026 0.000 2.152 53 R HA -0.044 4.296 4.340 0.001 0.000 0.232 53 R C 2.032 178.351 176.300 0.031 0.000 1.117 53 R CA 0.796 56.911 56.100 0.024 0.000 0.981 53 R CB -0.116 30.199 30.300 0.025 0.000 0.870 53 R HN 0.140 nan 8.270 nan 0.000 0.451 54 L N -0.009 121.240 121.223 0.044 0.000 2.552 54 L HA 0.126 4.467 4.340 0.001 0.000 0.227 54 L C 1.407 178.276 176.870 -0.001 0.000 1.146 54 L CA 0.443 55.301 54.840 0.031 0.000 0.858 54 L CB -0.544 41.536 42.059 0.034 0.000 0.969 54 L HN 0.537 nan 8.230 nan 0.000 0.451 55 G N 0.802 109.594 108.800 -0.014 0.000 2.512 55 G HA2 -0.339 3.622 3.960 0.001 0.000 0.254 55 G HA3 -0.339 3.622 3.960 0.001 0.000 0.254 55 G C -0.285 174.577 174.900 -0.062 0.000 1.199 55 G CA 0.070 45.152 45.100 -0.029 0.000 0.941 55 G HN 0.294 nan 8.290 nan 0.000 0.569 56 D N 1.437 121.803 120.400 -0.056 0.000 2.435 56 D HA 0.364 5.005 4.640 0.001 0.000 0.230 56 D C 1.989 178.232 176.300 -0.095 0.000 1.215 56 D CA 0.564 54.518 54.000 -0.076 0.000 0.947 56 D CB 0.597 41.368 40.800 -0.048 0.000 1.048 56 D HN 1.118 nan 8.370 nan 0.000 0.512 57 V N 1.918 121.724 119.914 -0.180 0.000 2.913 57 V HA -0.155 3.966 4.120 0.001 0.000 0.260 57 V C 1.928 177.961 176.094 -0.101 0.000 1.098 57 V CA 1.576 63.748 62.300 -0.213 0.000 1.121 57 V CB -1.013 30.418 31.823 -0.653 0.000 0.714 57 V HN 0.500 nan 8.190 nan 0.000 0.487 58 S N 0.050 115.696 115.700 -0.091 0.000 2.507 58 S HA -0.174 4.297 4.470 0.001 0.000 0.235 58 S C 1.807 176.401 174.600 -0.010 0.000 0.988 58 S CA 1.267 59.447 58.200 -0.034 0.000 0.944 58 S CB -0.622 62.555 63.200 -0.037 0.000 0.762 58 S HN 0.755 nan 8.310 nan 0.000 0.526 59 Q N 1.012 120.803 119.800 -0.015 0.000 2.435 59 Q HA 0.224 4.565 4.340 0.001 0.000 0.207 59 Q C 1.726 177.733 176.000 0.011 0.000 0.956 59 Q CA 0.225 56.026 55.803 -0.003 0.000 0.917 59 Q CB -0.492 28.242 28.738 -0.006 0.000 0.997 59 Q HN 0.740 nan 8.270 nan 0.000 0.497 60 G N 1.695 110.510 108.800 0.025 0.000 2.651 60 G HA2 -0.467 3.494 3.960 0.001 0.000 0.315 60 G HA3 -0.467 3.494 3.960 0.001 0.000 0.315 60 G C 0.666 175.586 174.900 0.034 0.000 1.258 60 G CA 0.696 45.819 45.100 0.039 0.000 1.002 60 G HN 0.352 nan 8.290 nan 0.000 0.551 61 M N 1.392 121.007 119.600 0.025 0.000 2.267 61 M HA 0.161 4.642 4.480 0.001 0.000 0.263 61 M C 2.686 178.998 176.300 0.020 0.000 1.063 61 M CA 2.759 58.072 55.300 0.021 0.000 1.090 61 M CB -0.697 31.910 32.600 0.011 0.000 1.392 61 M HN 1.217 nan 8.290 nan 0.000 0.422 62 A N -0.365 122.465 122.820 0.016 0.000 2.119 62 A HA -0.042 4.279 4.320 0.001 0.000 0.217 62 A C 1.185 178.779 177.584 0.016 0.000 1.153 62 A CA 0.677 52.721 52.037 0.013 0.000 0.692 62 A CB -0.862 18.143 19.000 0.008 0.000 0.799 62 A HN 0.574 nan 8.150 nan 0.000 0.458 63 N N 0.906 119.619 118.700 0.021 0.000 2.415 63 N HA 0.037 4.778 4.740 0.001 0.000 0.246 63 N C -0.369 175.163 175.510 0.036 0.000 1.078 63 N CA -0.163 52.901 53.050 0.023 0.000 0.942 63 N CB 0.547 39.047 38.487 0.021 0.000 1.140 63 N HN 0.169 nan 8.380 nan 0.000 0.501 64 D N 3.400 123.819 120.400 0.032 0.000 2.123 64 D HA -0.171 4.470 4.640 0.001 0.000 0.196 64 D C 1.125 177.459 176.300 0.056 0.000 0.992 64 D CA 1.456 55.479 54.000 0.039 0.000 0.833 64 D CB 0.440 41.258 40.800 0.030 0.000 0.954 64 D HN 0.612 nan 8.370 nan 0.000 0.455 65 K N 0.043 120.477 120.400 0.057 0.000 2.097 65 K HA -0.095 4.226 4.320 0.001 0.000 0.205 65 K C 2.081 178.753 176.600 0.120 0.000 1.050 65 K CA 0.288 56.623 56.287 0.079 0.000 0.938 65 K CB -0.107 32.430 32.500 0.061 0.000 0.718 65 K HN 0.026 nan 8.250 nan 0.000 0.442 66 L N 1.471 122.756 121.223 0.103 0.000 2.093 66 L HA -0.103 4.237 4.340 0.001 0.000 0.208 66 L C 2.291 179.258 176.870 0.163 0.000 1.085 66 L CA 1.568 56.493 54.840 0.143 0.000 0.755 66 L CB -0.331 41.791 42.059 0.106 0.000 0.904 66 L HN 0.005 nan 8.230 nan 0.000 0.435 67 R N -0.803 119.761 120.500 0.107 0.000 2.075 67 R HA -0.102 4.239 4.340 0.001 0.000 0.232 67 R C 2.174 178.531 176.300 0.096 0.000 1.126 67 R CA 1.308 57.459 56.100 0.086 0.000 0.963 67 R CB -0.707 29.627 30.300 0.058 0.000 0.858 67 R HN 0.541 nan 8.270 nan 0.000 0.435 68 G N -0.721 108.142 108.800 0.104 0.000 2.418 68 G HA2 -0.340 3.620 3.960 0.001 0.000 0.217 68 G HA3 -0.340 3.620 3.960 0.001 0.000 0.217 68 G C 1.232 176.204 174.900 0.120 0.000 1.158 68 G CA 1.283 46.442 45.100 0.098 0.000 0.771 68 G HN 0.517 nan 8.290 nan 0.000 0.545 69 H N 0.859 119.978 119.070 0.083 0.000 2.321 69 H HA 0.002 4.559 4.556 0.001 0.000 0.300 69 H C 2.704 178.090 175.328 0.096 0.000 1.087 69 H CA 2.039 58.149 56.048 0.104 0.000 1.319 69 H CB -0.106 29.739 29.762 0.139 0.000 1.379 69 H HN 0.271 nan 8.280 nan 0.000 0.501 70 S N 0.002 115.727 115.700 0.042 0.000 2.368 70 S HA -0.107 4.363 4.470 0.001 0.000 0.225 70 S C 2.272 176.850 174.600 -0.035 0.000 1.030 70 S CA 1.369 59.553 58.200 -0.026 0.000 0.999 70 S CB -0.225 63.008 63.200 0.055 0.000 0.844 70 S HN 0.409 nan 8.310 nan 0.000 0.459 71 I N 1.396 121.984 120.570 0.030 0.000 2.226 71 I HA -0.177 3.994 4.170 0.001 0.000 0.245 71 I C 2.443 178.663 176.117 0.171 0.000 1.100 71 I CA 1.152 62.511 61.300 0.097 0.000 1.374 71 I CB -0.795 37.286 38.000 0.136 0.000 1.057 71 I HN 0.271 nan 8.210 nan 0.000 0.413 72 T N 1.367 115.977 114.554 0.093 0.000 2.788 72 T HA -0.185 4.166 4.350 0.001 0.000 0.268 72 T C 1.953 176.678 174.700 0.041 0.000 1.044 72 T CA 1.193 63.351 62.100 0.097 0.000 1.139 72 T CB -0.347 68.530 68.868 0.016 0.000 0.867 72 T HN 0.333 nan 8.240 nan 0.000 0.454 73 L N 0.405 121.568 121.223 -0.100 0.000 2.083 73 L HA -0.088 4.253 4.340 0.001 0.000 0.209 73 L C 2.236 179.072 176.870 -0.056 0.000 1.083 73 L CA 1.341 56.112 54.840 -0.115 0.000 0.752 73 L CB -0.335 41.602 42.059 -0.203 0.000 0.899 73 L HN 0.177 nan 8.230 nan 0.000 0.433 74 M N -1.371 118.215 119.600 -0.023 0.000 2.296 74 M HA -0.187 4.294 4.480 0.001 0.000 0.265 74 M C 2.051 178.309 176.300 -0.069 0.000 1.064 74 M CA 1.540 56.841 55.300 0.002 0.000 1.109 74 M CB -1.096 31.481 32.600 -0.040 0.000 1.396 74 M HN 0.306 nan 8.290 nan 0.000 0.430 75 Y N 0.124 120.436 120.300 0.020 0.000 2.516 75 Y HA 0.050 4.601 4.550 0.002 0.000 0.291 75 Y C 2.464 178.290 175.900 -0.123 0.000 1.131 75 Y CA 0.980 59.080 58.100 -0.001 0.000 1.281 75 Y CB -0.596 37.863 38.460 -0.001 0.000 1.013 75 Y HN 0.246 nan 8.280 nan 0.000 0.554 76 A N -0.245 122.514 122.820 -0.102 0.000 1.929 76 A HA -0.076 4.245 4.320 0.001 0.000 0.216 76 A C 2.117 179.259 177.584 -0.736 0.000 1.176 76 A CA 1.087 52.899 52.037 -0.374 0.000 0.628 76 A CB -0.794 18.011 19.000 -0.324 0.000 0.816 76 A HN 0.437 nan 8.150 nan 0.000 0.444 77 L N -0.977 119.941 121.223 -0.508 0.000 2.093 77 L HA -0.194 4.147 4.340 0.001 0.000 0.208 77 L C 2.820 179.278 176.870 -0.685 0.000 1.085 77 L CA 1.597 56.099 54.840 -0.564 0.000 0.755 77 L CB -0.458 41.361 42.059 -0.400 0.000 0.904 77 L HN 0.482 nan 8.230 nan 0.000 0.435 78 Q N 0.788 120.295 119.800 -0.489 0.000 2.096 78 Q HA -0.246 4.095 4.340 0.001 0.000 0.204 78 Q C 1.978 177.868 176.000 -0.183 0.000 0.982 78 Q CA 1.929 57.562 55.803 -0.282 0.000 0.850 78 Q CB -0.272 28.515 28.738 0.081 0.000 0.901 78 Q HN 0.329 nan 8.270 nan 0.000 0.422 79 N N -0.554 118.058 118.700 -0.148 0.000 2.043 79 N HA -0.160 4.580 4.740 0.001 0.000 0.193 79 N C 1.386 176.928 175.510 0.053 0.000 1.037 79 N CA 1.592 54.615 53.050 -0.045 0.000 0.851 79 N CB -0.394 38.050 38.487 -0.070 0.000 1.027 79 N HN 0.255 nan 8.380 nan 0.000 0.422 80 F N 1.331 121.196 119.950 -0.142 0.000 2.095 80 F HA -0.101 4.427 4.527 0.001 0.000 0.298 80 F C 2.380 178.048 175.800 -0.219 0.000 1.104 80 F CA 0.356 58.256 58.000 -0.167 0.000 1.232 80 F CB -0.995 37.901 39.000 -0.174 0.000 0.987 80 F HN 0.049 nan 8.300 nan 0.000 0.475 81 I N 0.241 120.732 120.570 -0.131 0.000 2.208 81 I HA -0.261 3.910 4.170 0.001 0.000 0.245 81 I C 1.882 177.939 176.117 -0.099 0.000 1.097 81 I CA 1.500 62.665 61.300 -0.225 0.000 1.363 81 I CB -1.219 36.494 38.000 -0.479 0.000 1.051 81 I HN 0.094 nan 8.210 nan 0.000 0.413 82 D N 0.378 120.747 120.400 -0.053 0.000 2.264 82 D HA -0.124 4.517 4.640 0.001 0.000 0.208 82 D C 1.853 178.154 176.300 0.003 0.000 0.966 82 D CA 0.733 54.733 54.000 -0.001 0.000 0.864 82 D CB -0.010 40.807 40.800 0.028 0.000 0.933 82 D HN 0.375 nan 8.370 nan 0.000 0.499 83 Q N -0.154 119.648 119.800 0.003 0.000 2.280 83 Q HA 0.178 4.519 4.340 0.001 0.000 0.201 83 Q C 2.130 178.109 176.000 -0.035 0.000 0.890 83 Q CA -0.139 55.662 55.803 -0.003 0.000 0.947 83 Q CB 0.330 29.076 28.738 0.014 0.000 1.081 83 Q HN 0.367 nan 8.270 nan 0.000 0.502 84 L N 0.596 121.788 121.223 -0.052 0.000 2.187 84 L HA -0.197 4.144 4.340 0.001 0.000 0.213 84 L C 1.415 178.254 176.870 -0.052 0.000 1.100 84 L CA 0.998 55.795 54.840 -0.073 0.000 0.765 84 L CB -0.179 41.825 42.059 -0.091 0.000 0.904 84 L HN 0.120 nan 8.230 nan 0.000 0.437 85 D N -0.372 120.008 120.400 -0.032 0.000 2.183 85 D HA -0.098 4.543 4.640 0.001 0.000 0.203 85 D C 0.941 177.229 176.300 -0.019 0.000 0.969 85 D CA 0.952 54.939 54.000 -0.021 0.000 0.842 85 D CB -0.034 40.761 40.800 -0.009 0.000 0.957 85 D HN 0.169 nan 8.370 nan 0.000 0.484 86 N N 0.064 118.753 118.700 -0.019 0.000 2.569 86 N HA 0.131 4.871 4.740 0.001 0.000 0.254 86 N C -2.180 173.318 175.510 -0.020 0.000 1.004 86 N CA -1.811 51.231 53.050 -0.012 0.000 0.904 86 N CB 2.265 40.750 38.487 -0.003 0.000 1.165 86 N HN -0.280 nan 8.380 nan 0.000 0.513 87 P HA -0.093 nan 4.420 nan 0.000 0.216 87 P C 0.570 177.867 177.300 -0.005 0.000 1.150 87 P CA 1.072 64.159 63.100 -0.022 0.000 0.843 87 P CB 0.488 32.193 31.700 0.008 0.000 0.787 88 D N -0.757 119.664 120.400 0.034 0.000 2.144 88 D HA -0.140 4.500 4.640 0.001 0.000 0.199 88 D C 1.361 177.671 176.300 0.016 0.000 0.984 88 D CA 1.155 55.192 54.000 0.063 0.000 0.834 88 D CB -0.501 40.336 40.800 0.062 0.000 0.955 88 D HN 0.205 nan 8.370 nan 0.000 0.465 89 D N 0.185 120.585 120.400 -0.001 0.000 2.194 89 D HA -0.065 4.575 4.640 0.001 0.000 0.204 89 D C 2.177 178.459 176.300 -0.030 0.000 0.964 89 D CA 0.062 54.059 54.000 -0.005 0.000 0.846 89 D CB -0.170 40.634 40.800 0.006 0.000 0.962 89 D HN 0.124 nan 8.370 nan 0.000 0.490 90 L N 0.764 121.948 121.223 -0.064 0.000 2.017 90 L HA -0.126 4.215 4.340 0.001 0.000 0.208 90 L C 2.154 178.907 176.870 -0.195 0.000 1.073 90 L CA 1.339 56.103 54.840 -0.126 0.000 0.745 90 L CB -0.507 41.454 42.059 -0.164 0.000 0.894 90 L HN -0.154 nan 8.230 nan 0.000 0.432 91 V N -0.101 119.692 119.914 -0.202 0.000 2.332 91 V HA -0.366 3.754 4.120 0.001 0.000 0.248 91 V C 2.882 178.862 176.094 -0.191 0.000 1.055 91 V CA 1.820 63.949 62.300 -0.286 0.000 1.038 91 V CB -1.005 30.558 31.823 -0.433 0.000 0.651 91 V HN 0.874 nan 8.190 nan 0.000 0.450 92 C N 0.402 119.645 119.300 -0.095 0.000 2.446 92 C HA -0.005 4.455 4.460 0.001 0.000 0.279 92 C C 2.574 177.556 174.990 -0.013 0.000 1.366 92 C CA 0.646 59.639 59.018 -0.042 0.000 1.763 92 C CB -1.496 26.242 27.740 -0.002 0.000 1.929 92 C HN 0.493 nan 8.230 nan 0.000 0.509 93 V N -0.115 119.802 119.914 0.006 0.000 2.788 93 V HA 0.039 4.160 4.120 0.001 0.000 0.251 93 V C 2.358 178.538 176.094 0.144 0.000 1.068 93 V CA 1.684 64.048 62.300 0.106 0.000 1.090 93 V CB -1.204 30.735 31.823 0.192 0.000 0.710 93 V HN 0.403 nan 8.190 nan 0.000 0.467 94 V N 0.969 120.841 119.914 -0.070 0.000 2.379 94 V HA -0.173 3.948 4.120 0.001 0.000 0.245 94 V C 2.772 178.810 176.094 -0.093 0.000 1.044 94 V CA 2.364 64.541 62.300 -0.204 0.000 1.036 94 V CB -0.665 30.874 31.823 -0.472 0.000 0.664 94 V HN 0.589 nan 8.190 nan 0.000 0.453 95 E N -0.118 120.020 120.200 -0.103 0.000 2.153 95 E HA -0.232 4.119 4.350 0.001 0.000 0.194 95 E C 2.266 178.860 176.600 -0.010 0.000 0.988 95 E CA 0.856 57.212 56.400 -0.074 0.000 0.811 95 E CB -0.143 29.510 29.700 -0.078 0.000 0.746 95 E HN 0.341 nan 8.360 nan 0.000 0.466 96 K N 1.375 121.791 120.400 0.027 0.000 2.025 96 K HA -0.158 4.162 4.320 0.001 0.000 0.207 96 K C 2.172 178.827 176.600 0.091 0.000 1.049 96 K CA 0.822 57.142 56.287 0.054 0.000 0.933 96 K CB -0.316 32.224 32.500 0.066 0.000 0.714 96 K HN 0.129 nan 8.250 nan 0.000 0.438 97 L N 1.241 122.552 121.223 0.147 0.000 2.093 97 L HA -0.049 4.292 4.340 0.001 0.000 0.208 97 L C 2.312 179.325 176.870 0.239 0.000 1.085 97 L CA 2.000 56.979 54.840 0.231 0.000 0.755 97 L CB -0.783 41.484 42.059 0.347 0.000 0.904 97 L HN 0.209 nan 8.230 nan 0.000 0.435 98 A N -1.105 121.763 122.820 0.080 0.000 1.908 98 A HA -0.170 4.150 4.320 0.001 0.000 0.218 98 A C 2.257 179.879 177.584 0.064 0.000 1.181 98 A CA 2.027 54.065 52.037 0.002 0.000 0.627 98 A CB -1.130 17.809 19.000 -0.102 0.000 0.818 98 A HN 0.293 nan 8.150 nan 0.000 0.445 99 V N 0.791 120.733 119.914 0.047 0.000 2.332 99 V HA -0.313 3.808 4.120 0.001 0.000 0.248 99 V C 2.149 178.263 176.094 0.033 0.000 1.055 99 V CA 2.373 64.692 62.300 0.031 0.000 1.038 99 V CB -1.227 30.608 31.823 0.020 0.000 0.651 99 V HN 0.632 nan 8.190 nan 0.000 0.450 100 N N -0.581 118.148 118.700 0.049 0.000 2.289 100 N HA -0.146 4.594 4.740 0.001 0.000 0.184 100 N C 1.663 177.080 175.510 -0.154 0.000 1.016 100 N CA 1.282 54.306 53.050 -0.043 0.000 0.872 100 N CB -0.250 38.204 38.487 -0.055 0.000 0.973 100 N HN 0.658 nan 8.380 nan 0.000 0.433 101 H N -0.759 118.322 119.070 0.019 0.000 2.486 101 H HA 0.272 4.829 4.556 0.001 0.000 0.287 101 H C 1.681 176.988 175.328 -0.034 0.000 1.010 101 H CA 0.378 56.431 56.048 0.008 0.000 1.324 101 H CB 0.213 30.019 29.762 0.073 0.000 1.446 101 H HN 0.122 nan 8.280 nan 0.000 0.537 102 I N 0.653 121.263 120.570 0.068 0.000 2.286 102 I HA -0.245 3.926 4.170 0.001 0.000 0.248 102 I C 2.283 178.400 176.117 0.000 0.000 1.115 102 I CA 1.704 63.017 61.300 0.021 0.000 1.392 102 I CB -0.303 37.702 38.000 0.008 0.000 1.065 102 I HN 0.423 nan 8.210 nan 0.000 0.418 103 T N -1.489 113.059 114.554 -0.010 0.000 2.881 103 T HA -0.159 4.192 4.350 0.001 0.000 0.270 103 T C 1.793 176.475 174.700 -0.030 0.000 1.068 103 T CA 0.920 63.008 62.100 -0.019 0.000 1.131 103 T CB -0.265 68.588 68.868 -0.025 0.000 0.871 103 T HN 0.141 nan 8.240 nan 0.000 0.479 104 R N 0.692 121.157 120.500 -0.058 0.000 2.356 104 R HA 0.304 4.645 4.340 0.001 0.000 0.234 104 R C 0.260 176.515 176.300 -0.074 0.000 0.929 104 R CA -0.125 55.926 56.100 -0.082 0.000 1.084 104 R CB -0.065 30.131 30.300 -0.173 0.000 1.105 104 R HN 0.150 nan 8.270 nan 0.000 0.515 105 K N 0.307 120.687 120.400 -0.035 0.000 3.117 105 K HA -0.163 4.158 4.320 0.001 0.000 0.269 105 K C -0.708 175.851 176.600 -0.068 0.000 1.098 105 K CA 0.592 56.876 56.287 -0.006 0.000 0.785 105 K CB -1.361 31.182 32.500 0.071 0.000 1.242 105 K HN 0.143 nan 8.250 nan 0.000 0.491 106 I N 1.597 122.107 120.570 -0.100 0.000 2.304 106 I HA 0.080 4.251 4.170 0.001 0.000 0.291 106 I C 1.467 177.592 176.117 0.013 0.000 1.018 106 I CA -0.291 60.946 61.300 -0.105 0.000 1.260 106 I CB 1.081 39.074 38.000 -0.013 0.000 1.390 106 I HN 0.174 nan 8.210 nan 0.000 0.475 107 S N 4.957 120.676 115.700 0.032 0.000 2.645 107 S HA 0.517 4.988 4.470 0.001 0.000 0.266 107 S C 1.290 175.931 174.600 0.069 0.000 1.258 107 S CA -0.067 58.160 58.200 0.045 0.000 0.990 107 S CB 1.571 64.804 63.200 0.055 0.000 0.967 107 S HN 0.674 nan 8.310 nan 0.000 0.556 108 A N 1.273 124.115 122.820 0.037 0.000 1.902 108 A HA 0.129 4.450 4.320 0.001 0.000 0.217 108 A C 2.384 180.030 177.584 0.102 0.000 1.181 108 A CA 1.869 53.931 52.037 0.042 0.000 0.623 108 A CB -1.722 17.278 19.000 -0.000 0.000 0.818 108 A HN 1.339 nan 8.150 nan 0.000 0.443 109 A N -0.388 122.481 122.820 0.082 0.000 1.902 109 A HA -0.172 4.149 4.320 0.001 0.000 0.217 109 A C 1.972 179.621 177.584 0.108 0.000 1.181 109 A CA 1.608 53.696 52.037 0.086 0.000 0.623 109 A CB -0.474 18.568 19.000 0.069 0.000 0.818 109 A HN 0.612 nan 8.150 nan 0.000 0.443 110 E N -1.645 118.627 120.200 0.120 0.000 2.152 110 E HA -0.115 4.236 4.350 0.001 0.000 0.192 110 E C 1.719 178.395 176.600 0.127 0.000 0.983 110 E CA 0.821 57.297 56.400 0.126 0.000 0.818 110 E CB -0.202 29.576 29.700 0.130 0.000 0.758 110 E HN 0.700 nan 8.360 nan 0.000 0.467 111 F N 1.242 121.194 119.950 0.002 0.000 2.216 111 F HA -0.051 4.476 4.527 0.001 0.000 0.300 111 F C 2.152 177.954 175.800 0.003 0.000 1.085 111 F CA 1.525 59.514 58.000 -0.019 0.000 1.326 111 F CB -0.229 38.728 39.000 -0.072 0.000 1.027 111 F HN -0.055 nan 8.300 nan 0.000 0.497 112 G N -0.085 108.834 108.800 0.199 0.000 2.535 112 G HA2 -0.231 3.729 3.960 0.001 0.000 0.218 112 G HA3 -0.231 3.729 3.960 0.001 0.000 0.218 112 G C 1.590 176.511 174.900 0.033 0.000 1.122 112 G CA 0.359 45.531 45.100 0.121 0.000 0.769 112 G HN 0.331 nan 8.290 nan 0.000 0.549 113 K N -0.489 119.917 120.400 0.010 0.000 2.442 113 K HA 0.051 4.372 4.320 0.001 0.000 0.198 113 K C 1.891 178.459 176.600 -0.054 0.000 1.042 113 K CA 0.125 56.411 56.287 -0.001 0.000 0.958 113 K CB -0.009 32.509 32.500 0.031 0.000 0.766 113 K HN 0.331 nan 8.250 nan 0.000 0.474 114 I N 1.593 122.089 120.570 -0.124 0.000 2.928 114 I HA -0.160 4.011 4.170 0.001 0.000 0.266 114 I C 1.073 177.137 176.117 -0.089 0.000 1.234 114 I CA 1.075 62.278 61.300 -0.162 0.000 1.483 114 I CB -0.217 37.602 38.000 -0.302 0.000 1.097 114 I HN 0.138 nan 8.210 nan 0.000 0.455 115 N N 0.048 118.728 118.700 -0.032 0.000 2.166 115 N HA -0.150 4.591 4.740 0.001 0.000 0.186 115 N C 1.945 177.454 175.510 -0.003 0.000 1.019 115 N CA 1.123 54.179 53.050 0.011 0.000 0.856 115 N CB -0.390 38.124 38.487 0.044 0.000 0.993 115 N HN 0.501 nan 8.380 nan 0.000 0.426 116 G N 1.592 110.384 108.800 -0.013 0.000 2.433 116 G HA2 -0.156 3.805 3.960 0.001 0.000 0.216 116 G HA3 -0.156 3.805 3.960 0.001 0.000 0.216 116 G C -0.803 174.075 174.900 -0.037 0.000 1.186 116 G CA 0.611 45.702 45.100 -0.014 0.000 0.779 116 G HN 0.274 nan 8.290 nan 0.000 0.543 117 P HA -0.043 nan 4.420 nan 0.000 0.215 117 P C 1.951 179.188 177.300 -0.105 0.000 1.153 117 P CA 0.740 63.783 63.100 -0.095 0.000 0.853 117 P CB -0.050 31.568 31.700 -0.136 0.000 0.788 118 I N -0.455 120.048 120.570 -0.112 0.000 2.226 118 I HA -0.279 3.892 4.170 0.001 0.000 0.245 118 I C 2.466 178.516 176.117 -0.113 0.000 1.100 118 I CA 1.547 62.753 61.300 -0.158 0.000 1.374 118 I CB -0.458 37.453 38.000 -0.148 0.000 1.057 118 I HN -0.039 nan 8.210 nan 0.000 0.413 119 K N 1.468 121.845 120.400 -0.039 0.000 2.057 119 K HA -0.208 4.112 4.320 0.001 0.000 0.207 119 K C 2.103 178.702 176.600 -0.002 0.000 1.049 119 K CA 1.491 57.783 56.287 0.008 0.000 0.931 119 K CB 0.053 32.572 32.500 0.032 0.000 0.714 119 K HN 0.220 nan 8.250 nan 0.000 0.440 120 K N 0.119 120.505 120.400 -0.024 0.000 2.057 120 K HA -0.086 4.235 4.320 0.001 0.000 0.206 120 K C 2.039 178.617 176.600 -0.036 0.000 1.050 120 K CA 1.365 57.638 56.287 -0.024 0.000 0.935 120 K CB -0.031 32.449 32.500 -0.033 0.000 0.715 120 K HN -0.007 nan 8.250 nan 0.000 0.439 121 V N 1.997 121.869 119.914 -0.069 0.000 2.358 121 V HA -0.217 3.904 4.120 0.001 0.000 0.246 121 V C 2.233 178.292 176.094 -0.059 0.000 1.047 121 V CA 1.489 63.739 62.300 -0.083 0.000 1.035 121 V CB -0.394 31.348 31.823 -0.135 0.000 0.658 121 V HN 0.265 nan 8.190 nan 0.000 0.452 122 L N 0.065 121.253 121.223 -0.058 0.000 2.046 122 L HA -0.152 4.189 4.340 0.001 0.000 0.208 122 L C 2.725 179.664 176.870 0.114 0.000 1.077 122 L CA 1.592 56.447 54.840 0.025 0.000 0.747 122 L CB -0.756 41.322 42.059 0.031 0.000 0.896 122 L HN 0.360 nan 8.230 nan 0.000 0.432 123 A N -0.008 122.852 122.820 0.066 0.000 1.972 123 A HA -0.219 4.102 4.320 0.001 0.000 0.219 123 A C 2.469 180.066 177.584 0.021 0.000 1.169 123 A CA 1.898 53.968 52.037 0.054 0.000 0.635 123 A CB -0.671 18.351 19.000 0.037 0.000 0.810 123 A HN 0.538 nan 8.150 nan 0.000 0.446 124 S N -0.999 114.705 115.700 0.008 0.000 2.474 124 S HA -0.027 4.444 4.470 0.001 0.000 0.235 124 S C 1.228 175.821 174.600 -0.012 0.000 0.997 124 S CA 1.073 59.267 58.200 -0.010 0.000 0.949 124 S CB -0.045 63.142 63.200 -0.022 0.000 0.766 124 S HN 0.401 nan 8.310 nan 0.000 0.517 125 K N 1.338 121.750 120.400 0.021 0.000 2.399 125 K HA 0.268 4.589 4.320 0.001 0.000 0.204 125 K C 0.223 176.753 176.600 -0.116 0.000 1.023 125 K CA -0.127 56.175 56.287 0.024 0.000 1.127 125 K CB -0.305 32.295 32.500 0.167 0.000 0.856 125 K HN 0.344 nan 8.250 nan 0.000 0.514 126 N N 0.552 119.178 118.700 -0.124 0.000 2.815 126 N HA -0.186 4.554 4.740 0.001 0.000 0.249 126 N C -1.466 173.806 175.510 -0.396 0.000 1.114 126 N CA 0.393 53.301 53.050 -0.237 0.000 0.717 126 N CB -1.487 36.822 38.487 -0.296 0.000 1.074 126 N HN 0.066 nan 8.380 nan 0.000 0.555 127 F N 0.487 120.396 119.950 -0.068 0.000 2.375 127 F HA 0.573 5.101 4.527 0.001 0.000 0.361 127 F C 1.537 177.407 175.800 0.116 0.000 1.117 127 F CA 0.064 58.017 58.000 -0.080 0.000 1.037 127 F CB 1.331 40.177 39.000 -0.257 0.000 1.192 127 F HN 0.013 nan 8.300 nan 0.000 0.452 128 G N 1.886 110.914 108.800 0.379 0.000 2.494 128 G HA2 0.053 4.014 3.960 0.001 0.000 0.270 128 G HA3 0.053 4.014 3.960 0.001 0.000 0.270 128 G C 0.443 175.513 174.900 0.283 0.000 1.423 128 G CA -0.342 44.921 45.100 0.273 0.000 1.055 128 G HN 0.541 nan 8.290 nan 0.000 0.536 129 D N -0.855 119.647 120.400 0.169 0.000 2.190 129 D HA -0.132 4.509 4.640 0.001 0.000 0.200 129 D C 2.151 178.518 176.300 0.111 0.000 0.992 129 D CA 1.219 55.294 54.000 0.126 0.000 0.854 129 D CB 0.054 40.901 40.800 0.078 0.000 0.936 129 D HN 0.500 nan 8.370 nan 0.000 0.462 130 K N -0.486 119.958 120.400 0.073 0.000 2.063 130 K HA -0.211 4.110 4.320 0.001 0.000 0.208 130 K C 1.731 178.259 176.600 -0.119 0.000 1.048 130 K CA 1.235 57.475 56.287 -0.078 0.000 0.928 130 K CB -0.183 32.193 32.500 -0.208 0.000 0.713 130 K HN 0.222 nan 8.250 nan 0.000 0.442 131 Y N 0.045 120.456 120.300 0.186 0.000 2.286 131 Y HA 0.020 4.571 4.550 0.001 0.000 0.293 131 Y C 2.376 178.461 175.900 0.308 0.000 1.124 131 Y CA 0.911 59.160 58.100 0.249 0.000 1.178 131 Y CB -0.361 38.280 38.460 0.300 0.000 1.010 131 Y HN 0.185 nan 8.280 nan 0.000 0.536 132 A N 0.522 123.555 122.820 0.355 0.000 1.933 132 A HA -0.240 4.081 4.320 0.001 0.000 0.218 132 A C 1.899 179.619 177.584 0.227 0.000 1.175 132 A CA 2.076 54.275 52.037 0.271 0.000 0.628 132 A CB -0.964 18.138 19.000 0.171 0.000 0.814 132 A HN 0.616 nan 8.150 nan 0.000 0.444 133 N N -0.012 118.777 118.700 0.148 0.000 2.188 133 N HA -0.040 4.701 4.740 0.001 0.000 0.184 133 N C 1.966 177.517 175.510 0.068 0.000 1.018 133 N CA 0.893 53.995 53.050 0.087 0.000 0.858 133 N CB -0.233 38.277 38.487 0.038 0.000 0.989 133 N HN 0.503 nan 8.380 nan 0.000 0.426 134 A N 0.605 123.458 122.820 0.055 0.000 1.877 134 A HA -0.135 4.186 4.320 0.001 0.000 0.216 134 A C 1.638 179.181 177.584 -0.070 0.000 1.186 134 A CA 1.061 53.071 52.037 -0.046 0.000 0.620 134 A CB -0.988 17.951 19.000 -0.101 0.000 0.822 134 A HN 0.422 nan 8.150 nan 0.000 0.443 135 W N -0.297 121.027 121.300 0.039 0.000 2.402 135 W HA 0.031 4.691 4.660 0.001 0.000 0.286 135 W C 2.677 179.215 176.519 0.032 0.000 1.221 135 W CA 1.265 58.633 57.345 0.038 0.000 1.257 135 W CB -0.102 29.390 29.460 0.053 0.000 1.120 135 W HN 0.394 nan 8.180 nan 0.000 0.551 136 A N 0.233 123.184 122.820 0.218 0.000 1.969 136 A HA -0.185 4.135 4.320 0.001 0.000 0.218 136 A C 1.890 179.520 177.584 0.076 0.000 1.169 136 A CA 1.531 53.652 52.037 0.141 0.000 0.635 136 A CB -0.508 18.554 19.000 0.104 0.000 0.810 136 A HN 0.287 nan 8.150 nan 0.000 0.445 137 K N -0.987 119.428 120.400 0.025 0.000 2.148 137 K HA -0.052 4.269 4.320 0.001 0.000 0.204 137 K C 1.840 178.406 176.600 -0.057 0.000 1.050 137 K CA 1.141 57.412 56.287 -0.027 0.000 0.942 137 K CB -0.245 32.220 32.500 -0.058 0.000 0.724 137 K HN 0.406 nan 8.250 nan 0.000 0.446 138 L N 0.779 121.961 121.223 -0.068 0.000 2.072 138 L HA -0.101 4.240 4.340 0.001 0.000 0.205 138 L C 1.923 178.785 176.870 -0.014 0.000 1.079 138 L CA 1.400 56.178 54.840 -0.102 0.000 0.752 138 L CB -0.278 41.681 42.059 -0.168 0.000 0.906 138 L HN -0.142 nan 8.230 nan 0.000 0.436 139 V N 0.324 120.306 119.914 0.113 0.000 2.407 139 V HA -0.284 3.837 4.120 0.001 0.000 0.248 139 V C 2.802 178.950 176.094 0.089 0.000 1.055 139 V CA 1.505 63.927 62.300 0.203 0.000 1.049 139 V CB -1.332 30.645 31.823 0.257 0.000 0.662 139 V HN 0.604 nan 8.190 nan 0.000 0.455 140 A N -0.293 122.545 122.820 0.029 0.000 2.019 140 A HA -0.140 4.181 4.320 0.001 0.000 0.219 140 A C 2.343 179.872 177.584 -0.091 0.000 1.164 140 A CA 1.874 53.900 52.037 -0.019 0.000 0.644 140 A CB -0.507 18.482 19.000 -0.019 0.000 0.805 140 A HN 0.381 nan 8.150 nan 0.000 0.449 141 V N -0.512 119.320 119.914 -0.136 0.000 2.358 141 V HA -0.196 3.924 4.120 0.001 0.000 0.246 141 V C 2.518 178.455 176.094 -0.262 0.000 1.047 141 V CA 1.884 64.057 62.300 -0.211 0.000 1.035 141 V CB -0.697 30.960 31.823 -0.277 0.000 0.658 141 V HN 0.383 nan 8.190 nan 0.000 0.452 142 V N -0.399 119.344 119.914 -0.284 0.000 2.358 142 V HA -0.279 3.842 4.120 0.001 0.000 0.246 142 V C 2.434 178.268 176.094 -0.432 0.000 1.047 142 V CA 1.790 63.845 62.300 -0.409 0.000 1.035 142 V CB -0.781 30.715 31.823 -0.545 0.000 0.658 142 V HN 0.553 nan 8.190 nan 0.000 0.452 143 Q N 0.108 119.724 119.800 -0.307 0.000 2.135 143 Q HA -0.176 4.165 4.340 0.001 0.000 0.204 143 Q C 2.359 178.263 176.000 -0.160 0.000 0.981 143 Q CA 1.708 57.387 55.803 -0.208 0.000 0.856 143 Q CB -0.411 28.293 28.738 -0.057 0.000 0.902 143 Q HN 0.680 nan 8.270 nan 0.000 0.425 144 A N 0.596 123.325 122.820 -0.151 0.000 2.067 144 A HA 0.001 4.322 4.320 0.001 0.000 0.219 144 A C 2.018 179.524 177.584 -0.130 0.000 1.158 144 A CA 1.359 53.324 52.037 -0.120 0.000 0.661 144 A CB -0.279 18.649 19.000 -0.120 0.000 0.801 144 A HN 0.358 nan 8.150 nan 0.000 0.452 145 A N -1.124 121.591 122.820 -0.176 0.000 2.308 145 A HA 0.541 4.861 4.320 0.001 0.000 0.217 145 A C 0.868 178.371 177.584 -0.136 0.000 1.216 145 A CA -0.191 51.751 52.037 -0.159 0.000 0.864 145 A CB -0.134 18.751 19.000 -0.192 0.000 0.902 145 A HN 0.406 nan 8.150 nan 0.000 0.499 146 L N 0.000 121.134 121.223 -0.148 0.000 2.949 146 L HA 0.000 4.341 4.340 0.001 0.000 0.249 146 L CA 0.000 54.772 54.840 -0.113 0.000 0.813 146 L CB 0.000 41.970 42.059 -0.148 0.000 0.961 146 L HN 0.000 nan 8.230 nan 0.000 0.502