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 2uul_1_W DATA FIRST_RESID 1 DATA SEQUENCE MKTPLTDAVS TADSQGRFLS STEIQVAFGR FRQAKAGLAA ANALTSAADA DATA SEQUENCE LISGAAQAVY NSFPYTTCMQ GPNYAADQRG KDKCARDIGY YLRMVTYCLI DATA SEQUENCE AGGTGPMDEY LIAGIDEVNR TFELSPSWYI EALKYIKANH GLAGDAAAEA DATA SEQUENCE NSYLDYAINA LS 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.235 176.300 -0.109 0.000 1.140 1 M CA 0.000 55.229 55.300 -0.118 0.000 0.988 1 M CB 0.000 32.521 32.600 -0.132 0.000 1.302 2 K N 2.645 122.991 120.400 -0.090 0.000 2.255 2 K HA -0.058 4.262 4.320 -0.000 0.000 0.245 2 K C -0.285 176.262 176.600 -0.089 0.000 1.352 2 K CA 1.304 57.543 56.287 -0.079 0.000 1.315 2 K CB -0.200 32.260 32.500 -0.067 0.000 0.732 2 K HN 0.549 nan 8.250 nan 0.000 0.526 3 T N 1.617 116.120 114.554 -0.084 0.000 2.906 3 T HA 0.398 4.748 4.350 -0.000 0.000 0.295 3 T C -2.015 172.633 174.700 -0.086 0.000 1.061 3 T CA -2.179 59.870 62.100 -0.086 0.000 1.000 3 T CB 1.879 70.690 68.868 -0.095 0.000 1.103 3 T HN 0.090 nan 8.240 nan 0.000 0.486 4 P HA -0.135 nan 4.420 nan 0.000 0.217 4 P C 1.789 179.019 177.300 -0.116 0.000 1.162 4 P CA 1.237 64.275 63.100 -0.104 0.000 0.901 4 P CB -0.042 31.577 31.700 -0.136 0.000 0.793 5 L N -1.253 119.884 121.223 -0.143 0.000 1.994 5 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 5 L C 2.672 179.494 176.870 -0.081 0.000 1.071 5 L CA 2.626 57.392 54.840 -0.124 0.000 0.745 5 L CB -2.052 39.926 42.059 -0.135 0.000 0.892 5 L HN 0.175 nan 8.230 nan 0.000 0.431 6 T N -3.745 110.764 114.554 -0.076 0.000 2.821 6 T HA -0.203 4.147 4.350 -0.000 0.000 0.267 6 T C 1.513 176.179 174.700 -0.057 0.000 1.046 6 T CA 1.432 63.495 62.100 -0.062 0.000 1.139 6 T CB -0.368 68.462 68.868 -0.063 0.000 0.871 6 T HN 0.154 nan 8.240 nan 0.000 0.454 7 D N 1.963 122.327 120.400 -0.060 0.000 2.106 7 D HA -0.033 4.607 4.640 -0.000 0.000 0.191 7 D C 2.439 178.710 176.300 -0.047 0.000 0.997 7 D CA 1.720 55.689 54.000 -0.051 0.000 0.834 7 D CB -0.702 40.067 40.800 -0.052 0.000 0.956 7 D HN 0.525 nan 8.370 nan 0.000 0.448 8 A N -0.074 122.714 122.820 -0.053 0.000 1.859 8 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 8 A C 2.546 180.106 177.584 -0.041 0.000 1.198 8 A CA 2.063 54.072 52.037 -0.047 0.000 0.629 8 A CB -1.104 17.862 19.000 -0.056 0.000 0.830 8 A HN 0.196 nan 8.150 nan 0.000 0.446 9 V N -0.540 119.348 119.914 -0.043 0.000 2.392 9 V HA -0.223 3.897 4.120 -0.000 0.000 0.249 9 V C 2.795 178.863 176.094 -0.044 0.000 1.059 9 V CA 2.341 64.616 62.300 -0.041 0.000 1.051 9 V CB -0.682 31.116 31.823 -0.041 0.000 0.658 9 V HN 0.619 nan 8.190 nan 0.000 0.455 10 S N -0.429 115.245 115.700 -0.043 0.000 2.368 10 S HA -0.170 4.300 4.470 -0.000 0.000 0.224 10 S C 2.125 176.703 174.600 -0.036 0.000 1.029 10 S CA 1.954 60.130 58.200 -0.041 0.000 0.988 10 S CB -0.276 62.900 63.200 -0.041 0.000 0.838 10 S HN 0.812 nan 8.310 nan 0.000 0.462 11 T N 1.975 116.510 114.554 -0.032 0.000 2.737 11 T HA 0.010 4.360 4.350 -0.000 0.000 0.265 11 T C 2.056 176.739 174.700 -0.028 0.000 1.038 11 T CA 1.157 63.241 62.100 -0.027 0.000 1.144 11 T CB -0.795 68.060 68.868 -0.022 0.000 0.866 11 T HN 0.424 nan 8.240 nan 0.000 0.434 12 A N 2.244 125.046 122.820 -0.030 0.000 1.873 12 A HA -0.251 4.069 4.320 -0.000 0.000 0.218 12 A C 2.184 179.740 177.584 -0.047 0.000 1.193 12 A CA 2.264 54.283 52.037 -0.031 0.000 0.629 12 A CB -1.166 17.815 19.000 -0.032 0.000 0.826 12 A HN 0.483 nan 8.150 nan 0.000 0.447 13 D N -0.425 119.941 120.400 -0.057 0.000 2.144 13 D HA -0.140 4.500 4.640 -0.000 0.000 0.199 13 D C 2.252 178.520 176.300 -0.052 0.000 0.984 13 D CA 1.834 55.794 54.000 -0.067 0.000 0.834 13 D CB -0.115 40.647 40.800 -0.064 0.000 0.955 13 D HN 0.493 nan 8.370 nan 0.000 0.465 14 S N -1.009 114.667 115.700 -0.040 0.000 2.481 14 S HA -0.112 4.358 4.470 -0.000 0.000 0.231 14 S C 1.450 176.034 174.600 -0.027 0.000 0.996 14 S CA 0.532 58.713 58.200 -0.031 0.000 0.942 14 S CB -0.238 62.946 63.200 -0.026 0.000 0.768 14 S HN 0.318 nan 8.310 nan 0.000 0.520 15 Q N 0.426 120.210 119.800 -0.026 0.000 2.198 15 Q HA 0.406 4.746 4.340 -0.000 0.000 0.209 15 Q C 0.992 176.979 176.000 -0.022 0.000 0.848 15 Q CA 0.143 55.935 55.803 -0.018 0.000 0.974 15 Q CB 0.407 29.139 28.738 -0.010 0.000 1.115 15 Q HN 0.612 nan 8.270 nan 0.000 0.494 16 G N 2.506 111.282 108.800 -0.039 0.000 2.341 16 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.292 16 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.292 16 G C -0.180 174.686 174.900 -0.058 0.000 1.021 16 G CA 0.737 45.803 45.100 -0.056 0.000 0.905 16 G HN 0.416 nan 8.290 nan 0.000 0.508 17 R N -1.704 118.765 120.500 -0.051 0.000 2.854 17 R HA 0.784 5.124 4.340 -0.000 0.000 0.271 17 R C -0.272 176.013 176.300 -0.026 0.000 0.996 17 R CA -1.268 54.833 56.100 0.001 0.000 0.961 17 R CB 1.206 31.534 30.300 0.045 0.000 1.182 17 R HN -0.025 nan 8.270 nan 0.000 0.479 18 F N 1.002 120.945 119.950 -0.012 0.000 2.490 18 F HA 0.169 4.696 4.527 -0.000 0.000 0.336 18 F C 0.892 176.681 175.800 -0.018 0.000 1.178 18 F CA -0.306 57.686 58.000 -0.014 0.000 1.301 18 F CB 0.545 39.538 39.000 -0.012 0.000 1.175 18 F HN 0.210 nan 8.300 nan 0.000 0.593 19 L N 2.387 123.722 121.223 0.186 0.000 2.513 19 L HA 0.094 4.434 4.340 -0.000 0.000 0.272 19 L C 0.539 177.455 176.870 0.077 0.000 1.187 19 L CA -0.112 54.781 54.840 0.088 0.000 0.895 19 L CB 0.047 42.139 42.059 0.055 0.000 1.147 19 L HN 0.699 nan 8.230 nan 0.000 0.483 20 S N 0.926 116.650 115.700 0.040 0.000 2.738 20 S HA 0.230 4.700 4.470 -0.000 0.000 0.284 20 S C 1.286 175.884 174.600 -0.004 0.000 1.146 20 S CA -0.134 58.080 58.200 0.023 0.000 0.997 20 S CB 1.597 64.811 63.200 0.023 0.000 1.081 20 S HN 0.714 nan 8.310 nan 0.000 0.553 21 S N 0.701 116.398 115.700 -0.005 0.000 2.392 21 S HA -0.183 4.287 4.470 -0.000 0.000 0.232 21 S C 1.731 176.318 174.600 -0.022 0.000 1.041 21 S CA 2.131 60.322 58.200 -0.015 0.000 1.026 21 S CB -1.928 61.279 63.200 0.012 0.000 0.845 21 S HN 0.811 nan 8.310 nan 0.000 0.465 22 T N 2.477 117.026 114.554 -0.008 0.000 2.597 22 T HA -0.172 4.178 4.350 -0.000 0.000 0.267 22 T C 1.715 176.397 174.700 -0.030 0.000 1.053 22 T CA 2.144 64.239 62.100 -0.008 0.000 1.165 22 T CB -0.714 68.153 68.868 -0.002 0.000 0.863 22 T HN 0.631 nan 8.240 nan 0.000 0.427 23 E N 0.627 120.804 120.200 -0.038 0.000 2.153 23 E HA -0.040 4.310 4.350 -0.000 0.000 0.194 23 E C 2.199 178.735 176.600 -0.107 0.000 0.988 23 E CA 0.648 57.014 56.400 -0.056 0.000 0.811 23 E CB -0.341 29.335 29.700 -0.038 0.000 0.746 23 E HN 0.475 nan 8.360 nan 0.000 0.466 24 I N 0.578 121.059 120.570 -0.149 0.000 2.179 24 I HA -0.305 3.865 4.170 -0.000 0.000 0.242 24 I C 2.201 178.052 176.117 -0.444 0.000 1.088 24 I CA 1.431 62.536 61.300 -0.324 0.000 1.357 24 I CB -0.782 37.006 38.000 -0.354 0.000 1.051 24 I HN 0.210 nan 8.210 nan 0.000 0.409 25 Q N 0.455 120.139 119.800 -0.193 0.000 2.135 25 Q HA -0.158 4.182 4.340 -0.000 0.000 0.204 25 Q C 2.451 178.467 176.000 0.025 0.000 0.981 25 Q CA 1.506 57.317 55.803 0.013 0.000 0.856 25 Q CB -0.097 28.697 28.738 0.092 0.000 0.902 25 Q HN 0.355 nan 8.270 nan 0.000 0.425 26 V N 0.739 120.629 119.914 -0.039 0.000 2.252 26 V HA -0.346 3.774 4.120 -0.000 0.000 0.249 26 V C 2.229 178.281 176.094 -0.070 0.000 1.056 26 V CA 1.998 64.272 62.300 -0.043 0.000 1.022 26 V CB -1.071 30.714 31.823 -0.063 0.000 0.641 26 V HN 0.468 nan 8.190 nan 0.000 0.445 27 A N -0.709 122.041 122.820 -0.118 0.000 1.933 27 A HA -0.182 4.138 4.320 -0.000 0.000 0.218 27 A C 2.049 179.683 177.584 0.084 0.000 1.175 27 A CA 1.757 53.707 52.037 -0.146 0.000 0.628 27 A CB -0.645 18.355 19.000 0.000 0.000 0.814 27 A HN 0.437 nan 8.150 nan 0.000 0.444 28 F N 0.370 120.398 119.950 0.130 0.000 2.051 28 F HA -0.054 4.473 4.527 -0.000 0.000 0.296 28 F C 2.713 178.570 175.800 0.095 0.000 1.122 28 F CA 0.751 58.847 58.000 0.161 0.000 1.201 28 F CB -1.384 37.673 39.000 0.095 0.000 0.978 28 F HN 0.262 nan 8.300 nan 0.000 0.472 29 G N -0.666 108.283 108.800 0.250 0.000 2.476 29 G HA2 -0.358 3.601 3.960 -0.000 0.000 0.218 29 G HA3 -0.358 3.601 3.960 -0.000 0.000 0.218 29 G C 1.794 176.719 174.900 0.042 0.000 1.164 29 G CA 1.261 46.428 45.100 0.111 0.000 0.768 29 G HN 0.234 nan 8.290 nan 0.000 0.560 30 R N 0.205 120.669 120.500 -0.061 0.000 2.070 30 R HA -0.030 4.310 4.340 -0.000 0.000 0.232 30 R C 2.295 178.523 176.300 -0.120 0.000 1.138 30 R CA 1.637 57.627 56.100 -0.184 0.000 0.936 30 R CB -1.068 28.979 30.300 -0.421 0.000 0.839 30 R HN 0.317 nan 8.270 nan 0.000 0.429 31 F N 0.931 120.931 119.950 0.083 0.000 2.202 31 F HA -0.058 4.469 4.527 -0.000 0.000 0.301 31 F C 2.567 178.406 175.800 0.065 0.000 1.082 31 F CA 1.313 59.360 58.000 0.078 0.000 1.313 31 F CB -0.556 38.508 39.000 0.106 0.000 1.024 31 F HN 0.062 nan 8.300 nan 0.000 0.495 32 R N 0.698 121.337 120.500 0.232 0.000 2.062 32 R HA -0.181 4.159 4.340 -0.000 0.000 0.231 32 R C 2.209 178.563 176.300 0.089 0.000 1.136 32 R CA 1.694 57.871 56.100 0.129 0.000 0.948 32 R CB -0.755 29.598 30.300 0.087 0.000 0.845 32 R HN 0.261 nan 8.270 nan 0.000 0.430 33 Q N 0.225 120.067 119.800 0.070 0.000 2.170 33 Q HA -0.043 4.297 4.340 -0.000 0.000 0.203 33 Q C 1.794 177.828 176.000 0.057 0.000 0.976 33 Q CA 1.997 57.828 55.803 0.046 0.000 0.858 33 Q CB -0.353 28.401 28.738 0.026 0.000 0.907 33 Q HN 0.399 nan 8.270 nan 0.000 0.433 34 A N 0.287 123.154 122.820 0.077 0.000 1.986 34 A HA -0.248 4.072 4.320 -0.000 0.000 0.220 34 A C 2.247 179.878 177.584 0.078 0.000 1.171 34 A CA 2.469 54.556 52.037 0.085 0.000 0.640 34 A CB -1.200 17.879 19.000 0.132 0.000 0.811 34 A HN 0.502 nan 8.150 nan 0.000 0.451 35 K N -0.524 119.920 120.400 0.075 0.000 1.978 35 K HA 0.051 4.371 4.320 -0.000 0.000 0.214 35 K C 2.520 179.146 176.600 0.044 0.000 1.049 35 K CA 2.336 58.657 56.287 0.057 0.000 0.939 35 K CB -1.641 30.887 32.500 0.048 0.000 0.721 35 K HN 1.058 nan 8.250 nan 0.000 0.441 36 A N 0.925 123.767 122.820 0.037 0.000 1.873 36 A HA 0.043 4.363 4.320 -0.000 0.000 0.218 36 A C 2.862 180.466 177.584 0.033 0.000 1.193 36 A CA 2.514 54.567 52.037 0.027 0.000 0.629 36 A CB -1.499 17.512 19.000 0.018 0.000 0.826 36 A HN 0.844 nan 8.150 nan 0.000 0.447 37 G N -0.284 108.543 108.800 0.045 0.000 2.529 37 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.219 37 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.219 37 G C 1.579 176.513 174.900 0.058 0.000 1.177 37 G CA 1.282 46.419 45.100 0.062 0.000 0.773 37 G HN 0.463 nan 8.290 nan 0.000 0.573 38 L N 0.576 121.833 121.223 0.056 0.000 2.027 38 L HA 0.019 4.359 4.340 -0.000 0.000 0.206 38 L C 3.456 180.352 176.870 0.044 0.000 1.074 38 L CA 0.916 55.788 54.840 0.053 0.000 0.745 38 L CB -0.578 41.514 42.059 0.056 0.000 0.898 38 L HN 0.301 nan 8.230 nan 0.000 0.433 39 A N 0.495 123.337 122.820 0.037 0.000 1.892 39 A HA -0.276 4.044 4.320 -0.000 0.000 0.218 39 A C 2.568 180.167 177.584 0.026 0.000 1.188 39 A CA 2.127 54.182 52.037 0.030 0.000 0.631 39 A CB -0.906 18.109 19.000 0.025 0.000 0.822 39 A HN 0.415 nan 8.150 nan 0.000 0.447 40 A N -0.338 122.495 122.820 0.021 0.000 1.948 40 A HA 0.053 4.373 4.320 -0.000 0.000 0.220 40 A C 2.506 180.101 177.584 0.018 0.000 1.177 40 A CA 2.493 54.535 52.037 0.007 0.000 0.636 40 A CB -1.031 17.969 19.000 0.000 0.000 0.815 40 A HN 1.176 nan 8.150 nan 0.000 0.449 41 A N -0.021 122.821 122.820 0.035 0.000 1.898 41 A HA -0.176 4.144 4.320 -0.000 0.000 0.216 41 A C 1.890 179.497 177.584 0.037 0.000 1.181 41 A CA 1.829 53.891 52.037 0.041 0.000 0.620 41 A CB -0.758 18.275 19.000 0.056 0.000 0.819 41 A HN 0.627 nan 8.150 nan 0.000 0.442 42 N N 0.411 119.133 118.700 0.037 0.000 2.069 42 N HA -0.096 4.644 4.740 -0.000 0.000 0.191 42 N C 1.905 177.435 175.510 0.033 0.000 1.031 42 N CA 1.736 54.807 53.050 0.035 0.000 0.852 42 N CB -0.352 38.154 38.487 0.032 0.000 1.018 42 N HN 0.481 nan 8.380 nan 0.000 0.423 43 A N 1.020 123.858 122.820 0.031 0.000 1.851 43 A HA -0.145 4.175 4.320 -0.000 0.000 0.216 43 A C 2.181 179.791 177.584 0.042 0.000 1.195 43 A CA 1.246 53.304 52.037 0.034 0.000 0.622 43 A CB -1.031 17.987 19.000 0.030 0.000 0.831 43 A HN 0.232 nan 8.150 nan 0.000 0.444 44 L N -0.680 120.566 121.223 0.039 0.000 2.043 44 L HA -0.219 4.121 4.340 -0.000 0.000 0.212 44 L C 2.852 179.749 176.870 0.045 0.000 1.075 44 L CA 1.951 56.821 54.840 0.050 0.000 0.752 44 L CB -1.089 40.995 42.059 0.042 0.000 0.891 44 L HN 0.415 nan 8.230 nan 0.000 0.432 45 T N -0.839 113.736 114.554 0.035 0.000 2.684 45 T HA -0.200 4.150 4.350 -0.000 0.000 0.267 45 T C 2.089 176.810 174.700 0.035 0.000 1.036 45 T CA 1.795 63.914 62.100 0.031 0.000 1.148 45 T CB -0.288 68.598 68.868 0.030 0.000 0.863 45 T HN 0.562 nan 8.240 nan 0.000 0.436 46 S N 1.745 117.467 115.700 0.036 0.000 2.406 46 S HA 0.173 4.643 4.470 -0.000 0.000 0.228 46 S C 2.134 176.757 174.600 0.038 0.000 1.020 46 S CA 0.655 58.875 58.200 0.034 0.000 0.965 46 S CB -0.398 62.820 63.200 0.031 0.000 0.798 46 S HN 0.460 nan 8.310 nan 0.000 0.488 47 A N 1.004 123.852 122.820 0.046 0.000 2.261 47 A HA 0.691 5.011 4.320 -0.000 0.000 0.208 47 A C 2.114 179.734 177.584 0.060 0.000 1.223 47 A CA 0.753 52.823 52.037 0.054 0.000 0.833 47 A CB -1.121 17.917 19.000 0.063 0.000 0.830 47 A HN 0.777 nan 8.150 nan 0.000 0.483 48 A N 0.807 123.657 122.820 0.051 0.000 1.884 48 A HA -0.260 4.060 4.320 -0.000 0.000 0.219 48 A C 1.767 179.381 177.584 0.051 0.000 1.197 48 A CA 2.099 54.166 52.037 0.050 0.000 0.637 48 A CB -0.458 18.564 19.000 0.037 0.000 0.827 48 A HN 0.486 nan 8.150 nan 0.000 0.450 49 D N -0.394 120.031 120.400 0.042 0.000 2.123 49 D HA 0.064 4.704 4.640 -0.000 0.000 0.200 49 D C 2.278 178.604 176.300 0.043 0.000 0.976 49 D CA 1.377 55.398 54.000 0.035 0.000 0.831 49 D CB -0.612 40.204 40.800 0.027 0.000 0.974 49 D HN 0.428 nan 8.370 nan 0.000 0.469 50 A N 1.039 123.891 122.820 0.053 0.000 1.908 50 A HA -0.155 4.165 4.320 -0.000 0.000 0.218 50 A C 2.387 180.035 177.584 0.107 0.000 1.181 50 A CA 1.042 53.121 52.037 0.069 0.000 0.627 50 A CB -0.861 18.180 19.000 0.068 0.000 0.818 50 A HN 0.185 nan 8.150 nan 0.000 0.445 51 L N -0.746 120.550 121.223 0.120 0.000 1.994 51 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 51 L C 2.560 179.518 176.870 0.147 0.000 1.071 51 L CA 1.437 56.387 54.840 0.184 0.000 0.745 51 L CB -0.489 41.660 42.059 0.150 0.000 0.892 51 L HN 0.404 nan 8.230 nan 0.000 0.431 52 I N -1.017 119.597 120.570 0.073 0.000 2.113 52 I HA -0.313 3.856 4.170 -0.000 0.000 0.238 52 I C 2.684 178.770 176.117 -0.051 0.000 1.070 52 I CA 1.292 62.603 61.300 0.019 0.000 1.332 52 I CB -0.415 37.597 38.000 0.019 0.000 1.044 52 I HN 0.160 nan 8.210 nan 0.000 0.402 53 S N 0.864 116.544 115.700 -0.033 0.000 2.389 53 S HA -0.247 4.223 4.470 -0.000 0.000 0.229 53 S C 2.129 176.643 174.600 -0.144 0.000 1.048 53 S CA 1.777 59.942 58.200 -0.057 0.000 1.117 53 S CB -1.186 62.004 63.200 -0.017 0.000 1.020 53 S HN 0.680 nan 8.310 nan 0.000 0.430 54 G N 1.446 110.169 108.800 -0.129 0.000 2.553 54 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.218 54 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.218 54 G C 1.602 175.962 174.900 -0.900 0.000 1.195 54 G CA 1.497 46.402 45.100 -0.324 0.000 0.779 54 G HN 0.651 nan 8.290 nan 0.000 0.577 55 A N 1.176 123.526 122.820 -0.783 0.000 1.865 55 A HA 0.171 4.491 4.320 -0.000 0.000 0.217 55 A C 2.913 180.163 177.584 -0.557 0.000 1.191 55 A CA 2.846 54.462 52.037 -0.702 0.000 0.623 55 A CB -1.127 17.778 19.000 -0.157 0.000 0.826 55 A HN 1.114 nan 8.150 nan 0.000 0.444 56 A N -1.223 121.323 122.820 -0.456 0.000 1.884 56 A HA -0.318 4.002 4.320 -0.000 0.000 0.219 56 A C 2.158 179.195 177.584 -0.913 0.000 1.197 56 A CA 2.508 54.147 52.037 -0.663 0.000 0.637 56 A CB -0.699 18.068 19.000 -0.389 0.000 0.827 56 A HN 0.526 nan 8.150 nan 0.000 0.450 57 Q N -0.545 118.982 119.800 -0.456 0.000 2.135 57 Q HA -0.065 4.275 4.340 -0.000 0.000 0.204 57 Q C 2.140 177.979 176.000 -0.269 0.000 0.981 57 Q CA 2.116 57.798 55.803 -0.202 0.000 0.856 57 Q CB -0.689 27.968 28.738 -0.135 0.000 0.902 57 Q HN 0.620 nan 8.270 nan 0.000 0.425 58 A N -0.902 121.670 122.820 -0.413 0.000 1.902 58 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 58 A C 2.253 179.698 177.584 -0.231 0.000 1.181 58 A CA 1.642 53.497 52.037 -0.304 0.000 0.623 58 A CB -0.742 18.034 19.000 -0.373 0.000 0.818 58 A HN 0.254 nan 8.150 nan 0.000 0.443 59 V N -1.139 118.581 119.914 -0.323 0.000 2.270 59 V HA -0.257 3.863 4.120 -0.000 0.000 0.245 59 V C 2.395 178.403 176.094 -0.143 0.000 1.043 59 V CA 1.885 64.067 62.300 -0.198 0.000 1.014 59 V CB -1.214 30.394 31.823 -0.359 0.000 0.645 59 V HN 0.638 nan 8.190 nan 0.000 0.447 60 Y N 1.302 121.489 120.300 -0.189 0.000 2.241 60 Y HA -0.180 4.370 4.550 -0.000 0.000 0.286 60 Y C 2.478 178.266 175.900 -0.188 0.000 1.166 60 Y CA 1.017 58.988 58.100 -0.215 0.000 1.203 60 Y CB -1.130 37.210 38.460 -0.199 0.000 0.977 60 Y HN 0.366 nan 8.280 nan 0.000 0.529 61 N N -1.111 117.569 118.700 -0.033 0.000 2.216 61 N HA -0.117 4.623 4.740 -0.000 0.000 0.183 61 N C 2.136 177.547 175.510 -0.164 0.000 1.017 61 N CA 1.246 54.246 53.050 -0.084 0.000 0.861 61 N CB -0.562 37.878 38.487 -0.078 0.000 0.986 61 N HN 0.216 nan 8.380 nan 0.000 0.428 62 S N -0.369 115.169 115.700 -0.271 0.000 2.387 62 S HA 0.053 4.523 4.470 -0.000 0.000 0.226 62 S C 0.063 174.211 174.600 -0.752 0.000 1.026 62 S CA 0.724 58.589 58.200 -0.559 0.000 0.972 62 S CB -0.052 62.680 63.200 -0.779 0.000 0.814 62 S HN 0.195 nan 8.310 nan 0.000 0.477 63 F N 1.756 121.618 119.950 -0.147 0.000 2.449 63 F HA 0.434 4.961 4.527 -0.000 0.000 0.329 63 F C -1.833 173.699 175.800 -0.446 0.000 1.245 63 F CA -2.280 55.526 58.000 -0.324 0.000 1.193 63 F CB 1.212 39.890 39.000 -0.537 0.000 1.425 63 F HN 0.079 nan 8.300 nan 0.000 0.544 64 P HA -0.249 nan 4.420 nan 0.000 0.219 64 P C 1.562 178.779 177.300 -0.138 0.000 1.146 64 P CA 1.596 64.630 63.100 -0.110 0.000 0.808 64 P CB -0.247 31.428 31.700 -0.042 0.000 0.779 65 Y N 0.701 120.990 120.300 -0.020 0.000 2.315 65 Y HA -0.178 4.372 4.550 -0.000 0.000 0.288 65 Y C 2.154 177.928 175.900 -0.210 0.000 1.154 65 Y CA 1.597 59.635 58.100 -0.103 0.000 1.229 65 Y CB -2.662 35.753 38.460 -0.075 0.000 0.980 65 Y HN -0.012 nan 8.280 nan 0.000 0.540 66 T N -2.453 111.743 114.554 -0.597 0.000 2.977 66 T HA -0.165 4.185 4.350 -0.000 0.000 0.271 66 T C 1.453 175.984 174.700 -0.281 0.000 1.105 66 T CA 1.419 63.248 62.100 -0.451 0.000 1.116 66 T CB -1.023 67.413 68.868 -0.719 0.000 0.878 66 T HN 0.663 nan 8.240 nan 0.000 0.509 67 T N -1.920 112.468 114.554 -0.277 0.000 3.086 67 T HA 0.178 4.528 4.350 -0.000 0.000 0.250 67 T C 1.955 176.541 174.700 -0.189 0.000 1.074 67 T CA 0.245 62.171 62.100 -0.289 0.000 0.988 67 T CB -0.474 68.177 68.868 -0.362 0.000 0.988 67 T HN 0.746 nan 8.240 nan 0.000 0.530 68 C N -0.459 118.749 119.300 -0.153 0.000 3.637 68 C HA 0.565 5.025 4.460 -0.000 0.000 0.439 68 C C 0.918 175.845 174.990 -0.105 0.000 1.443 68 C CA -0.866 58.087 59.018 -0.108 0.000 2.037 68 C CB -0.951 26.740 27.740 -0.081 0.000 2.957 68 C HN 0.408 nan 8.230 nan 0.000 0.669 69 M N 2.905 122.395 119.600 -0.184 0.000 2.250 69 M HA 0.148 4.628 4.480 -0.000 0.000 0.337 69 M C 0.275 176.542 176.300 -0.055 0.000 1.161 69 M CA 1.098 56.262 55.300 -0.227 0.000 1.088 69 M CB 0.523 32.733 32.600 -0.649 0.000 1.639 69 M HN 0.430 nan 8.290 nan 0.000 0.447 70 Q N 1.630 121.449 119.800 0.031 0.000 2.317 70 Q HA 0.612 4.952 4.340 -0.000 0.000 0.229 70 Q C 0.235 176.352 176.000 0.195 0.000 0.984 70 Q CA 0.434 56.291 55.803 0.089 0.000 0.911 70 Q CB 1.380 30.154 28.738 0.059 0.000 1.217 70 Q HN 0.956 nan 8.270 nan 0.000 0.501 71 G N 1.444 110.339 108.800 0.160 0.000 2.707 71 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.686 71 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.686 71 G C -2.290 172.723 174.900 0.188 0.000 1.315 71 G CA -0.434 44.770 45.100 0.172 0.000 0.832 71 G HN 0.465 nan 8.290 nan 0.000 0.573 72 P HA 0.053 nan 4.420 nan 0.000 0.230 72 P C 1.456 178.813 177.300 0.096 0.000 1.168 72 P CA 1.113 64.278 63.100 0.108 0.000 0.793 72 P CB -0.007 31.758 31.700 0.110 0.000 0.851 73 N N -1.066 117.654 118.700 0.033 0.000 2.494 73 N HA -0.108 4.632 4.740 -0.000 0.000 0.182 73 N C 0.159 175.640 175.510 -0.049 0.000 1.076 73 N CA 0.602 53.639 53.050 -0.023 0.000 0.908 73 N CB -0.736 37.667 38.487 -0.139 0.000 0.967 73 N HN 0.156 nan 8.380 nan 0.000 0.449 74 Y N 0.203 120.599 120.300 0.161 0.000 2.545 74 Y HA 0.630 5.180 4.550 -0.000 0.000 0.324 74 Y C 0.506 176.382 175.900 -0.040 0.000 1.220 74 Y CA -1.486 56.635 58.100 0.036 0.000 1.290 74 Y CB 1.056 39.552 38.460 0.060 0.000 1.355 74 Y HN 0.044 nan 8.280 nan 0.000 0.516 75 A N 0.059 122.909 122.820 0.051 0.000 3.218 75 A HA 0.638 4.958 4.320 -0.000 0.000 0.321 75 A C 0.698 178.202 177.584 -0.134 0.000 1.012 75 A CA 0.170 52.173 52.037 -0.056 0.000 0.948 75 A CB -0.827 18.118 19.000 -0.091 0.000 1.050 75 A HN 0.790 nan 8.150 nan 0.000 0.492 76 A N 0.355 123.139 122.820 -0.059 0.000 2.030 76 A HA 0.253 4.573 4.320 -0.000 0.000 0.215 76 A C 0.986 178.524 177.584 -0.078 0.000 1.164 76 A CA 1.140 53.126 52.037 -0.086 0.000 0.697 76 A CB -0.121 18.852 19.000 -0.045 0.000 0.827 76 A HN 0.641 nan 8.150 nan 0.000 0.457 77 D N -2.030 118.342 120.400 -0.046 0.000 2.529 77 D HA 0.315 4.955 4.640 -0.000 0.000 0.273 77 D C 0.814 177.083 176.300 -0.052 0.000 1.197 77 D CA -0.435 53.541 54.000 -0.040 0.000 1.070 77 D CB 0.190 40.982 40.800 -0.013 0.000 1.134 77 D HN -0.043 nan 8.370 nan 0.000 0.590 78 Q N -0.327 119.450 119.800 -0.039 0.000 2.049 78 Q HA -0.100 4.240 4.340 -0.000 0.000 0.198 78 Q C 2.083 178.068 176.000 -0.024 0.000 0.971 78 Q CA 1.658 57.438 55.803 -0.037 0.000 0.833 78 Q CB -0.239 28.482 28.738 -0.028 0.000 0.896 78 Q HN 0.531 nan 8.270 nan 0.000 0.434 79 R N -0.687 119.806 120.500 -0.013 0.000 2.119 79 R HA -0.175 4.165 4.340 -0.000 0.000 0.246 79 R C 1.926 178.225 176.300 -0.001 0.000 1.146 79 R CA 1.823 57.921 56.100 -0.003 0.000 0.962 79 R CB -0.764 29.540 30.300 0.006 0.000 0.863 79 R HN 0.450 nan 8.270 nan 0.000 0.442 80 G N 0.201 109.000 108.800 -0.001 0.000 2.396 80 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.214 80 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.214 80 G C 1.399 176.302 174.900 0.005 0.000 1.166 80 G CA 0.380 45.485 45.100 0.009 0.000 0.793 80 G HN 0.229 nan 8.290 nan 0.000 0.533 81 K N 0.464 120.851 120.400 -0.021 0.000 2.103 81 K HA -0.066 4.254 4.320 -0.000 0.000 0.207 81 K C 2.059 178.676 176.600 0.029 0.000 1.048 81 K CA 1.466 57.755 56.287 0.003 0.000 0.930 81 K CB -0.068 32.392 32.500 -0.066 0.000 0.716 81 K HN 0.151 nan 8.250 nan 0.000 0.444 82 D N 0.089 120.489 120.400 -0.000 0.000 2.084 82 D HA -0.109 4.531 4.640 -0.000 0.000 0.196 82 D C 1.661 177.946 176.300 -0.025 0.000 0.985 82 D CA 1.034 55.027 54.000 -0.012 0.000 0.826 82 D CB 0.016 40.806 40.800 -0.016 0.000 0.978 82 D HN 0.067 nan 8.370 nan 0.000 0.456 83 K N 0.338 120.727 120.400 -0.019 0.000 2.059 83 K HA -0.175 4.145 4.320 -0.000 0.000 0.212 83 K C 2.366 178.954 176.600 -0.019 0.000 1.050 83 K CA 0.879 57.148 56.287 -0.029 0.000 0.927 83 K CB -0.955 31.542 32.500 -0.005 0.000 0.714 83 K HN 0.240 nan 8.250 nan 0.000 0.447 84 C N 0.900 120.208 119.300 0.014 0.000 2.432 84 C HA -0.097 4.363 4.460 -0.000 0.000 0.277 84 C C 2.956 177.931 174.990 -0.025 0.000 1.249 84 C CA 1.100 60.124 59.018 0.010 0.000 1.725 84 C CB -0.998 26.754 27.740 0.019 0.000 2.028 84 C HN 0.554 nan 8.230 nan 0.000 0.477 85 A N 0.400 123.203 122.820 -0.028 0.000 1.851 85 A HA -0.240 4.080 4.320 -0.000 0.000 0.216 85 A C 2.319 179.849 177.584 -0.089 0.000 1.195 85 A CA 2.014 54.022 52.037 -0.048 0.000 0.622 85 A CB -0.979 18.003 19.000 -0.030 0.000 0.831 85 A HN 0.717 nan 8.150 nan 0.000 0.444 86 R N -0.490 119.921 120.500 -0.148 0.000 2.191 86 R HA -0.296 4.044 4.340 -0.000 0.000 0.248 86 R C 1.729 177.694 176.300 -0.558 0.000 1.127 86 R CA 2.548 58.437 56.100 -0.353 0.000 0.943 86 R CB -0.648 29.438 30.300 -0.357 0.000 0.891 86 R HN 0.573 nan 8.270 nan 0.000 0.439 87 D N -0.072 120.168 120.400 -0.267 0.000 2.097 87 D HA -0.131 4.509 4.640 -0.000 0.000 0.195 87 D C 1.944 178.399 176.300 0.258 0.000 0.989 87 D CA 1.399 55.399 54.000 -0.000 0.000 0.827 87 D CB -0.278 40.739 40.800 0.361 0.000 0.966 87 D HN 0.333 nan 8.370 nan 0.000 0.456 88 I N 0.888 121.578 120.570 0.199 0.000 2.208 88 I HA -0.193 3.977 4.170 -0.000 0.000 0.245 88 I C 2.497 178.741 176.117 0.212 0.000 1.097 88 I CA 1.405 62.835 61.300 0.218 0.000 1.363 88 I CB -1.058 36.973 38.000 0.052 0.000 1.051 88 I HN 0.030 nan 8.210 nan 0.000 0.413 89 G N 0.726 109.581 108.800 0.091 0.000 2.491 89 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.218 89 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.218 89 G C 1.487 176.515 174.900 0.214 0.000 1.180 89 G CA 0.711 45.867 45.100 0.093 0.000 0.774 89 G HN 0.176 nan 8.290 nan 0.000 0.562 90 Y N 0.399 120.738 120.300 0.065 0.000 2.002 90 Y HA -0.226 4.324 4.550 -0.000 0.000 0.268 90 Y C 2.725 178.602 175.900 -0.039 0.000 1.177 90 Y CA 0.928 59.019 58.100 -0.014 0.000 1.111 90 Y CB -1.557 36.880 38.460 -0.038 0.000 0.952 90 Y HN 0.297 nan 8.280 nan 0.000 0.491 91 Y N -0.803 119.621 120.300 0.207 0.000 2.062 91 Y HA -0.310 4.240 4.550 -0.000 0.000 0.276 91 Y C 2.605 178.556 175.900 0.086 0.000 1.189 91 Y CA 1.812 59.992 58.100 0.135 0.000 1.130 91 Y CB -1.150 37.402 38.460 0.153 0.000 0.959 91 Y HN 0.117 nan 8.280 nan 0.000 0.499 92 L N 0.245 121.613 121.223 0.242 0.000 2.012 92 L HA -0.210 4.130 4.340 -0.000 0.000 0.210 92 L C 2.547 179.418 176.870 0.002 0.000 1.073 92 L CA 1.845 56.764 54.840 0.131 0.000 0.748 92 L CB -0.680 41.447 42.059 0.114 0.000 0.891 92 L HN 0.117 nan 8.230 nan 0.000 0.431 93 R N -1.266 119.193 120.500 -0.069 0.000 2.094 93 R HA -0.216 4.124 4.340 -0.000 0.000 0.239 93 R C 2.225 178.189 176.300 -0.559 0.000 1.137 93 R CA 2.201 58.102 56.100 -0.332 0.000 0.943 93 R CB -0.218 29.887 30.300 -0.326 0.000 0.850 93 R HN 0.275 nan 8.270 nan 0.000 0.433 94 M N 0.097 119.513 119.600 -0.307 0.000 2.089 94 M HA -0.187 4.293 4.480 -0.000 0.000 0.257 94 M C 2.332 178.591 176.300 -0.068 0.000 1.071 94 M CA 1.500 56.739 55.300 -0.102 0.000 1.096 94 M CB -1.075 31.516 32.600 -0.015 0.000 1.330 94 M HN 0.117 nan 8.290 nan 0.000 0.403 95 V N 0.597 120.496 119.914 -0.024 0.000 2.332 95 V HA -0.294 3.826 4.120 -0.000 0.000 0.248 95 V C 2.734 178.808 176.094 -0.033 0.000 1.055 95 V CA 2.381 64.689 62.300 0.013 0.000 1.038 95 V CB -1.712 30.187 31.823 0.127 0.000 0.651 95 V HN 0.681 nan 8.190 nan 0.000 0.450 96 T N -1.761 112.758 114.554 -0.058 0.000 2.708 96 T HA -0.282 4.068 4.350 -0.000 0.000 0.266 96 T C 1.886 176.620 174.700 0.057 0.000 1.037 96 T CA 1.872 63.960 62.100 -0.020 0.000 1.146 96 T CB -0.634 68.202 68.868 -0.053 0.000 0.865 96 T HN 0.362 nan 8.240 nan 0.000 0.435 97 Y N 1.437 121.711 120.300 -0.043 0.000 2.102 97 Y HA -0.146 4.404 4.550 -0.000 0.000 0.280 97 Y C 3.323 179.126 175.900 -0.161 0.000 1.178 97 Y CA 0.034 58.096 58.100 -0.064 0.000 1.146 97 Y CB -1.616 36.830 38.460 -0.023 0.000 0.968 97 Y HN 0.377 nan 8.280 nan 0.000 0.504 98 C N -0.310 118.901 119.300 -0.148 0.000 2.413 98 C HA -0.187 4.273 4.460 -0.000 0.000 0.276 98 C C 2.931 177.687 174.990 -0.391 0.000 1.236 98 C CA 0.800 59.491 59.018 -0.546 0.000 1.735 98 C CB -1.539 25.398 27.740 -1.339 0.000 2.031 98 C HN 0.490 nan 8.230 nan 0.000 0.474 99 L N 0.483 121.607 121.223 -0.165 0.000 2.042 99 L HA -0.189 4.151 4.340 -0.000 0.000 0.210 99 L C 2.488 179.393 176.870 0.058 0.000 1.076 99 L CA 1.560 56.459 54.840 0.098 0.000 0.749 99 L CB -0.561 41.573 42.059 0.124 0.000 0.893 99 L HN 0.373 nan 8.230 nan 0.000 0.432 100 I N -0.282 120.311 120.570 0.039 0.000 2.252 100 I HA -0.242 3.928 4.170 -0.000 0.000 0.245 100 I C 2.637 178.760 176.117 0.010 0.000 1.102 100 I CA 1.320 62.646 61.300 0.043 0.000 1.385 100 I CB -0.615 37.427 38.000 0.070 0.000 1.064 100 I HN 0.218 nan 8.210 nan 0.000 0.414 101 A N 0.258 123.062 122.820 -0.026 0.000 2.119 101 A HA 0.197 4.517 4.320 -0.000 0.000 0.216 101 A C 1.936 179.488 177.584 -0.053 0.000 1.152 101 A CA 1.021 53.025 52.037 -0.056 0.000 0.708 101 A CB -0.567 18.378 19.000 -0.091 0.000 0.805 101 A HN 0.583 nan 8.150 nan 0.000 0.460 102 G N -2.545 106.246 108.800 -0.016 0.000 2.143 102 G HA2 0.182 4.142 3.960 -0.000 0.000 0.248 102 G HA3 0.182 4.142 3.960 -0.000 0.000 0.248 102 G C 0.627 175.559 174.900 0.053 0.000 0.991 102 G CA 0.500 45.619 45.100 0.032 0.000 0.689 102 G HN 1.833 nan 8.290 nan 0.000 0.522 103 G N -2.484 106.319 108.800 0.005 0.000 2.600 103 G HA2 0.691 4.651 3.960 -0.000 0.000 0.293 103 G HA3 0.691 4.651 3.960 -0.000 0.000 0.293 103 G C 0.670 175.482 174.900 -0.146 0.000 1.408 103 G CA 0.847 45.953 45.100 0.010 0.000 0.782 103 G HN 1.202 nan 8.290 nan 0.000 0.482 104 T N -1.993 112.486 114.554 -0.125 0.000 3.113 104 T HA 0.142 4.492 4.350 -0.000 0.000 0.263 104 T C 2.385 176.990 174.700 -0.157 0.000 1.143 104 T CA 1.684 63.647 62.100 -0.227 0.000 1.090 104 T CB -0.237 68.350 68.868 -0.467 0.000 0.922 104 T HN 1.207 nan 8.240 nan 0.000 0.521 105 G N 3.125 111.834 108.800 -0.152 0.000 2.681 105 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.220 105 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.220 105 G C -0.529 174.238 174.900 -0.223 0.000 1.210 105 G CA 1.208 46.212 45.100 -0.159 0.000 0.783 105 G HN 0.504 nan 8.290 nan 0.000 0.609 106 P HA 0.011 nan 4.420 nan 0.000 0.221 106 P C 1.905 179.095 177.300 -0.183 0.000 1.150 106 P CA 0.936 63.842 63.100 -0.322 0.000 0.800 106 P CB -0.057 31.584 31.700 -0.099 0.000 0.787 107 M N -0.864 118.695 119.600 -0.067 0.000 2.288 107 M HA -0.092 4.388 4.480 -0.000 0.000 0.266 107 M C 1.078 177.380 176.300 0.004 0.000 1.072 107 M CA 1.597 56.904 55.300 0.011 0.000 1.132 107 M CB -0.198 32.449 32.600 0.079 0.000 1.386 107 M HN -0.185 nan 8.290 nan 0.000 0.432 108 D N 0.227 120.623 120.400 -0.006 0.000 2.117 108 D HA -0.182 4.458 4.640 -0.000 0.000 0.198 108 D C 1.693 177.945 176.300 -0.079 0.000 0.982 108 D CA 1.304 55.310 54.000 0.011 0.000 0.828 108 D CB -0.131 40.681 40.800 0.020 0.000 0.967 108 D HN 0.529 nan 8.370 nan 0.000 0.464 109 E N -1.017 119.052 120.200 -0.219 0.000 2.170 109 E HA -0.111 4.239 4.350 -0.000 0.000 0.191 109 E C 1.313 177.821 176.600 -0.153 0.000 0.981 109 E CA 0.489 56.728 56.400 -0.268 0.000 0.830 109 E CB 0.227 29.658 29.700 -0.447 0.000 0.775 109 E HN 0.237 nan 8.360 nan 0.000 0.470 110 Y N -0.656 119.609 120.300 -0.058 0.000 2.503 110 Y HA 0.170 4.720 4.550 -0.000 0.000 0.277 110 Y C 1.690 177.519 175.900 -0.120 0.000 1.102 110 Y CA 0.204 58.253 58.100 -0.086 0.000 1.261 110 Y CB 0.184 38.596 38.460 -0.079 0.000 1.096 110 Y HN 0.068 nan 8.280 nan 0.000 0.546 111 L N -1.850 119.382 121.223 0.016 0.000 2.666 111 L HA 0.202 4.542 4.340 -0.000 0.000 0.184 111 L C 1.640 178.456 176.870 -0.090 0.000 1.092 111 L CA 0.506 55.287 54.840 -0.098 0.000 0.857 111 L CB -0.254 41.666 42.059 -0.233 0.000 1.281 111 L HN -0.096 nan 8.230 nan 0.000 0.489 112 I N 1.610 122.145 120.570 -0.058 0.000 2.286 112 I HA -0.117 4.053 4.170 -0.000 0.000 0.248 112 I C 1.295 177.391 176.117 -0.034 0.000 1.115 112 I CA 0.849 62.123 61.300 -0.044 0.000 1.392 112 I CB -0.297 37.688 38.000 -0.026 0.000 1.065 112 I HN 0.269 nan 8.210 nan 0.000 0.418 113 A N 0.570 123.376 122.820 -0.024 0.000 2.396 113 A HA 0.471 4.791 4.320 -0.000 0.000 0.279 113 A C 1.264 178.840 177.584 -0.014 0.000 1.165 113 A CA 0.412 52.438 52.037 -0.018 0.000 0.824 113 A CB -0.532 18.457 19.000 -0.017 0.000 1.100 113 A HN 0.683 nan 8.150 nan 0.000 0.516 114 G N 2.210 111.003 108.800 -0.012 0.000 2.195 114 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.246 114 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.246 114 G C 0.932 175.829 174.900 -0.004 0.000 0.984 114 G CA 0.534 45.631 45.100 -0.004 0.000 0.633 114 G HN 0.950 nan 8.290 nan 0.000 0.525 115 I N 1.981 122.539 120.570 -0.020 0.000 2.151 115 I HA -0.074 4.096 4.170 -0.000 0.000 0.243 115 I C 2.302 178.409 176.117 -0.018 0.000 1.080 115 I CA 2.562 63.845 61.300 -0.028 0.000 1.339 115 I CB -0.351 37.621 38.000 -0.046 0.000 1.039 115 I HN 0.276 nan 8.210 nan 0.000 0.409 116 D N 0.386 120.774 120.400 -0.020 0.000 2.154 116 D HA -0.264 4.376 4.640 -0.000 0.000 0.190 116 D C 2.163 178.459 176.300 -0.007 0.000 1.003 116 D CA 1.880 55.869 54.000 -0.019 0.000 0.849 116 D CB -0.317 40.472 40.800 -0.020 0.000 0.942 116 D HN 0.481 nan 8.370 nan 0.000 0.446 117 E N -0.153 120.049 120.200 0.003 0.000 2.072 117 E HA -0.091 4.259 4.350 -0.000 0.000 0.191 117 E C 2.320 178.950 176.600 0.049 0.000 0.985 117 E CA 0.409 56.817 56.400 0.013 0.000 0.801 117 E CB 0.001 29.710 29.700 0.014 0.000 0.750 117 E HN 0.040 nan 8.360 nan 0.000 0.452 118 V N 1.991 121.951 119.914 0.078 0.000 2.255 118 V HA -0.318 3.802 4.120 -0.000 0.000 0.247 118 V C 1.768 177.983 176.094 0.202 0.000 1.051 118 V CA 1.977 64.381 62.300 0.173 0.000 1.018 118 V CB -0.561 31.327 31.823 0.109 0.000 0.641 118 V HN 0.316 nan 8.190 nan 0.000 0.445 119 N N -0.200 118.550 118.700 0.084 0.000 2.166 119 N HA -0.147 4.593 4.740 -0.000 0.000 0.186 119 N C 1.962 177.482 175.510 0.015 0.000 1.019 119 N CA 1.227 54.304 53.050 0.045 0.000 0.856 119 N CB -0.436 38.036 38.487 -0.025 0.000 0.993 119 N HN 0.407 nan 8.380 nan 0.000 0.426 120 R N 0.340 120.839 120.500 -0.001 0.000 2.075 120 R HA -0.002 4.338 4.340 -0.000 0.000 0.232 120 R C 1.683 177.957 176.300 -0.045 0.000 1.126 120 R CA 1.325 57.406 56.100 -0.031 0.000 0.963 120 R CB -0.223 30.057 30.300 -0.033 0.000 0.858 120 R HN 0.187 nan 8.270 nan 0.000 0.435 121 T N 0.187 114.714 114.554 -0.046 0.000 2.737 121 T HA -0.093 4.257 4.350 -0.000 0.000 0.265 121 T C 1.188 175.709 174.700 -0.298 0.000 1.038 121 T CA 1.276 63.267 62.100 -0.182 0.000 1.144 121 T CB -0.184 68.545 68.868 -0.232 0.000 0.866 121 T HN 0.146 nan 8.240 nan 0.000 0.434 122 F N 1.079 121.019 119.950 -0.017 0.000 2.797 122 F HA 0.260 4.787 4.527 -0.000 0.000 0.302 122 F C 0.889 176.666 175.800 -0.038 0.000 1.130 122 F CA -0.117 57.877 58.000 -0.011 0.000 1.387 122 F CB -0.472 38.539 39.000 0.018 0.000 1.107 122 F HN 0.116 nan 8.300 nan 0.000 0.577 123 E N 1.250 121.472 120.200 0.036 0.000 2.240 123 E HA -0.205 4.145 4.350 -0.000 0.000 0.194 123 E C -0.883 175.652 176.600 -0.108 0.000 1.385 123 E CA -0.042 56.326 56.400 -0.053 0.000 0.686 123 E CB -1.307 28.355 29.700 -0.064 0.000 1.125 123 E HN 0.333 nan 8.360 nan 0.000 0.359 124 L N 0.402 121.554 121.223 -0.118 0.000 2.331 124 L HA 0.478 4.818 4.340 -0.000 0.000 0.275 124 L C 0.549 177.044 176.870 -0.625 0.000 1.022 124 L CA -0.791 53.890 54.840 -0.266 0.000 0.812 124 L CB 1.899 44.029 42.059 0.119 0.000 1.257 124 L HN 0.065 nan 8.230 nan 0.000 0.435 125 S N 2.035 116.804 115.700 -1.552 0.000 2.475 125 S HA 0.336 4.806 4.470 -0.000 0.000 0.281 125 S C -1.741 172.518 174.600 -0.567 0.000 1.198 125 S CA -1.424 56.035 58.200 -1.235 0.000 1.063 125 S CB 1.335 63.440 63.200 -1.824 0.000 0.972 125 S HN 0.353 nan 8.310 nan 0.000 0.486 126 P HA -0.082 nan 4.420 nan 0.000 0.217 126 P C 1.283 178.558 177.300 -0.042 0.000 1.148 126 P CA 1.119 64.188 63.100 -0.052 0.000 0.828 126 P CB 0.107 31.766 31.700 -0.068 0.000 0.783 127 S N -2.053 113.532 115.700 -0.191 0.000 2.402 127 S HA -0.130 4.340 4.470 -0.000 0.000 0.229 127 S C 1.495 176.083 174.600 -0.020 0.000 1.021 127 S CA 0.793 58.952 58.200 -0.069 0.000 0.974 127 S CB -0.868 62.303 63.200 -0.050 0.000 0.800 127 S HN 0.204 nan 8.310 nan 0.000 0.484 128 W N 1.150 122.194 121.300 -0.426 0.000 2.333 128 W HA -0.092 4.568 4.660 -0.000 0.000 0.316 128 W C 2.004 178.355 176.519 -0.280 0.000 1.215 128 W CA 0.397 57.462 57.345 -0.468 0.000 1.278 128 W CB -1.726 27.374 29.460 -0.601 0.000 1.154 128 W HN 0.393 nan 8.180 nan 0.000 0.486 129 Y N -0.220 120.123 120.300 0.071 0.000 2.242 129 Y HA -0.128 4.422 4.550 -0.000 0.000 0.291 129 Y C 2.521 178.348 175.900 -0.122 0.000 1.137 129 Y CA 1.235 59.269 58.100 -0.111 0.000 1.181 129 Y CB -1.127 37.191 38.460 -0.237 0.000 0.989 129 Y HN -0.163 nan 8.280 nan 0.000 0.527 130 I N -0.108 120.529 120.570 0.112 0.000 2.194 130 I HA -0.326 3.844 4.170 -0.000 0.000 0.246 130 I C 2.459 178.641 176.117 0.107 0.000 1.093 130 I CA 1.779 63.134 61.300 0.091 0.000 1.355 130 I CB -0.215 37.848 38.000 0.106 0.000 1.046 130 I HN 0.178 nan 8.210 nan 0.000 0.413 131 E N 1.142 121.440 120.200 0.164 0.000 2.051 131 E HA -0.201 4.149 4.350 -0.000 0.000 0.192 131 E C 2.120 178.773 176.600 0.088 0.000 0.991 131 E CA 1.627 58.120 56.400 0.155 0.000 0.799 131 E CB -0.203 29.650 29.700 0.255 0.000 0.748 131 E HN 0.420 nan 8.360 nan 0.000 0.449 132 A N 0.569 123.403 122.820 0.024 0.000 1.892 132 A HA -0.199 4.121 4.320 -0.000 0.000 0.218 132 A C 2.312 179.942 177.584 0.075 0.000 1.188 132 A CA 1.807 53.837 52.037 -0.013 0.000 0.631 132 A CB -0.937 18.009 19.000 -0.090 0.000 0.822 132 A HN 0.339 nan 8.150 nan 0.000 0.447 133 L N -0.854 120.395 121.223 0.042 0.000 1.994 133 L HA -0.224 4.116 4.340 -0.000 0.000 0.208 133 L C 2.588 179.524 176.870 0.111 0.000 1.071 133 L CA 1.919 56.807 54.840 0.081 0.000 0.745 133 L CB -0.571 41.520 42.059 0.053 0.000 0.892 133 L HN 0.326 nan 8.230 nan 0.000 0.431 134 K N -0.780 119.680 120.400 0.099 0.000 2.127 134 K HA -0.276 4.044 4.320 -0.000 0.000 0.208 134 K C 2.143 178.791 176.600 0.080 0.000 1.047 134 K CA 2.036 58.374 56.287 0.085 0.000 0.927 134 K CB -0.333 32.216 32.500 0.081 0.000 0.716 134 K HN 0.249 nan 8.250 nan 0.000 0.450 135 Y N 1.286 121.580 120.300 -0.010 0.000 2.109 135 Y HA -0.183 4.367 4.550 -0.000 0.000 0.285 135 Y C 1.933 177.815 175.900 -0.030 0.000 1.131 135 Y CA 1.421 59.503 58.100 -0.030 0.000 1.121 135 Y CB -0.222 38.214 38.460 -0.040 0.000 0.987 135 Y HN -0.083 nan 8.280 nan 0.000 0.495 136 I N 0.584 121.247 120.570 0.155 0.000 2.185 136 I HA -0.432 3.738 4.170 -0.000 0.000 0.246 136 I C 2.447 178.537 176.117 -0.044 0.000 1.088 136 I CA 1.890 63.238 61.300 0.080 0.000 1.347 136 I CB -0.504 37.611 38.000 0.193 0.000 1.041 136 I HN 0.242 nan 8.210 nan 0.000 0.415 137 K N 0.652 121.051 120.400 -0.003 0.000 2.034 137 K HA -0.207 4.113 4.320 -0.000 0.000 0.214 137 K C 1.834 178.180 176.600 -0.424 0.000 1.051 137 K CA 1.889 58.136 56.287 -0.067 0.000 0.931 137 K CB -0.295 32.214 32.500 0.015 0.000 0.715 137 K HN 0.378 nan 8.250 nan 0.000 0.446 138 A N 0.378 122.990 122.820 -0.347 0.000 2.276 138 A HA 0.039 4.359 4.320 -0.000 0.000 0.212 138 A C 0.787 178.090 177.584 -0.469 0.000 1.230 138 A CA 0.480 52.301 52.037 -0.360 0.000 0.844 138 A CB -0.037 18.817 19.000 -0.243 0.000 0.860 138 A HN 0.307 nan 8.150 nan 0.000 0.486 139 N N -1.531 116.820 118.700 -0.582 0.000 2.011 139 N HA -0.021 4.719 4.740 -0.000 0.000 0.228 139 N C 0.861 176.197 175.510 -0.289 0.000 1.378 139 N CA 0.693 53.459 53.050 -0.473 0.000 0.852 139 N CB 0.077 38.133 38.487 -0.717 0.000 1.111 139 N HN 0.761 nan 8.380 nan 0.000 0.497 140 H N 0.541 119.554 119.070 -0.095 0.000 2.456 140 H HA 0.155 4.711 4.556 -0.000 0.000 0.296 140 H C 1.259 176.572 175.328 -0.026 0.000 1.079 140 H CA 1.047 57.076 56.048 -0.032 0.000 1.322 140 H CB -0.786 28.976 29.762 -0.001 0.000 1.388 140 H HN 0.077 nan 8.280 nan 0.000 0.538 141 G N 0.995 109.793 108.800 -0.003 0.000 2.372 141 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.290 141 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.290 141 G C -0.329 174.685 174.900 0.191 0.000 0.965 141 G CA 0.628 45.770 45.100 0.071 0.000 1.263 141 G HN 0.479 nan 8.290 nan 0.000 0.498 142 L N -0.178 121.260 121.223 0.358 0.000 2.352 142 L HA 0.831 5.171 4.340 -0.000 0.000 0.269 142 L C 0.726 177.657 176.870 0.102 0.000 1.034 142 L CA -0.668 54.260 54.840 0.145 0.000 0.806 142 L CB 1.877 43.923 42.059 -0.022 0.000 1.244 142 L HN 0.427 nan 8.230 nan 0.000 0.447 143 A N 0.756 123.606 122.820 0.049 0.000 2.337 143 A HA 0.809 5.129 4.320 -0.000 0.000 0.331 143 A C 0.441 178.036 177.584 0.018 0.000 1.137 143 A CA 0.169 52.227 52.037 0.035 0.000 0.807 143 A CB 1.120 20.137 19.000 0.027 0.000 1.250 143 A HN 0.954 nan 8.150 nan 0.000 0.468 144 G N 1.172 109.982 108.800 0.016 0.000 2.634 144 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.309 144 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.309 144 G C 0.622 175.521 174.900 -0.002 0.000 1.265 144 G CA 1.079 46.183 45.100 0.007 0.000 0.998 144 G HN 0.720 nan 8.290 nan 0.000 0.551 145 D N 0.813 121.210 120.400 -0.004 0.000 2.097 145 D HA 0.076 4.716 4.640 -0.000 0.000 0.195 145 D C 2.878 179.165 176.300 -0.022 0.000 0.989 145 D CA 2.497 56.490 54.000 -0.012 0.000 0.827 145 D CB -0.992 39.805 40.800 -0.005 0.000 0.966 145 D HN 0.830 nan 8.370 nan 0.000 0.456 146 A N 1.338 124.147 122.820 -0.018 0.000 1.881 146 A HA -0.268 4.052 4.320 -0.000 0.000 0.219 146 A C 2.365 179.902 177.584 -0.079 0.000 1.215 146 A CA 3.348 55.364 52.037 -0.034 0.000 0.648 146 A CB -1.187 17.798 19.000 -0.026 0.000 0.832 146 A HN 0.281 nan 8.150 nan 0.000 0.455 147 A N -0.658 122.119 122.820 -0.072 0.000 1.883 147 A HA 0.105 4.425 4.320 -0.000 0.000 0.217 147 A C 2.567 180.114 177.584 -0.062 0.000 1.186 147 A CA 2.642 54.626 52.037 -0.089 0.000 0.624 147 A CB -1.186 17.841 19.000 0.045 0.000 0.822 147 A HN 1.334 nan 8.150 nan 0.000 0.444 148 A N -0.801 121.994 122.820 -0.040 0.000 1.933 148 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 148 A C 2.063 179.590 177.584 -0.095 0.000 1.175 148 A CA 1.830 53.841 52.037 -0.045 0.000 0.628 148 A CB -0.473 18.507 19.000 -0.034 0.000 0.814 148 A HN 0.673 nan 8.150 nan 0.000 0.444 149 E N -0.439 119.693 120.200 -0.114 0.000 2.046 149 E HA -0.034 4.316 4.350 -0.000 0.000 0.190 149 E C 2.273 178.728 176.600 -0.241 0.000 0.982 149 E CA 0.753 57.033 56.400 -0.199 0.000 0.800 149 E CB -0.193 29.439 29.700 -0.113 0.000 0.756 149 E HN 0.530 nan 8.360 nan 0.000 0.449 150 A N 1.640 124.398 122.820 -0.103 0.000 1.865 150 A HA -0.239 4.081 4.320 -0.000 0.000 0.217 150 A C 1.899 179.479 177.584 -0.006 0.000 1.191 150 A CA 1.793 53.818 52.037 -0.020 0.000 0.623 150 A CB -0.787 18.118 19.000 -0.159 0.000 0.826 150 A HN 0.250 nan 8.150 nan 0.000 0.444 151 N N 0.534 119.219 118.700 -0.026 0.000 2.137 151 N HA -0.177 4.563 4.740 -0.000 0.000 0.190 151 N C 2.037 177.548 175.510 0.000 0.000 1.017 151 N CA 1.808 54.888 53.050 0.050 0.000 0.859 151 N CB -0.583 37.944 38.487 0.067 0.000 1.002 151 N HN 0.670 nan 8.380 nan 0.000 0.428 152 S N -0.111 115.508 115.700 -0.135 0.000 2.383 152 S HA -0.170 4.300 4.470 -0.000 0.000 0.229 152 S C 1.830 176.350 174.600 -0.134 0.000 1.030 152 S CA 0.892 58.970 58.200 -0.203 0.000 1.002 152 S CB -0.516 62.459 63.200 -0.376 0.000 0.829 152 S HN 0.335 nan 8.310 nan 0.000 0.467 153 Y N 0.862 121.209 120.300 0.079 0.000 2.286 153 Y HA 0.274 4.824 4.550 -0.000 0.000 0.293 153 Y C 2.285 178.309 175.900 0.208 0.000 1.124 153 Y CA -0.070 58.107 58.100 0.129 0.000 1.178 153 Y CB -0.696 37.814 38.460 0.082 0.000 1.010 153 Y HN 0.221 nan 8.280 nan 0.000 0.536 154 L N 0.211 121.609 121.223 0.290 0.000 2.017 154 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 154 L C 1.862 178.858 176.870 0.210 0.000 1.073 154 L CA 1.666 56.654 54.840 0.245 0.000 0.745 154 L CB -1.147 41.033 42.059 0.202 0.000 0.894 154 L HN 0.177 nan 8.230 nan 0.000 0.432 155 D N -1.981 118.523 120.400 0.173 0.000 2.178 155 D HA -0.231 4.409 4.640 -0.000 0.000 0.202 155 D C 2.078 178.489 176.300 0.185 0.000 0.974 155 D CA 0.807 54.894 54.000 0.144 0.000 0.841 155 D CB 0.021 40.883 40.800 0.103 0.000 0.953 155 D HN 0.307 nan 8.370 nan 0.000 0.478 156 Y N 1.817 122.177 120.300 0.100 0.000 2.097 156 Y HA -0.228 4.322 4.550 -0.000 0.000 0.282 156 Y C 2.307 178.285 175.900 0.129 0.000 1.152 156 Y CA 1.813 59.980 58.100 0.113 0.000 1.136 156 Y CB -0.546 38.008 38.460 0.156 0.000 0.975 156 Y HN -0.049 nan 8.280 nan 0.000 0.498 157 A N 0.247 123.193 122.820 0.210 0.000 1.908 157 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 157 A C 2.310 179.934 177.584 0.066 0.000 1.181 157 A CA 2.131 54.255 52.037 0.145 0.000 0.627 157 A CB -1.241 17.974 19.000 0.358 0.000 0.818 157 A HN 0.585 nan 8.150 nan 0.000 0.445 158 I N -0.019 120.599 120.570 0.081 0.000 2.226 158 I HA -0.271 3.899 4.170 -0.000 0.000 0.245 158 I C 2.289 178.412 176.117 0.010 0.000 1.100 158 I CA 1.236 62.565 61.300 0.050 0.000 1.374 158 I CB -0.435 37.605 38.000 0.067 0.000 1.057 158 I HN 0.379 nan 8.210 nan 0.000 0.413 159 N N 0.932 119.624 118.700 -0.012 0.000 2.188 159 N HA -0.123 4.617 4.740 -0.000 0.000 0.184 159 N C 1.895 177.345 175.510 -0.100 0.000 1.018 159 N CA 1.469 54.493 53.050 -0.043 0.000 0.858 159 N CB -0.088 38.386 38.487 -0.022 0.000 0.989 159 N HN 0.338 nan 8.380 nan 0.000 0.426 160 A N 0.767 123.474 122.820 -0.188 0.000 2.125 160 A HA -0.020 4.300 4.320 -0.000 0.000 0.219 160 A C 1.810 179.345 177.584 -0.081 0.000 1.156 160 A CA 0.778 52.701 52.037 -0.189 0.000 0.671 160 A CB -0.281 18.554 19.000 -0.276 0.000 0.794 160 A HN 0.218 nan 8.150 nan 0.000 0.459 161 L N 0.072 121.271 121.223 -0.041 0.000 2.741 161 L HA 0.193 4.533 4.340 -0.000 0.000 0.237 161 L C -0.059 176.803 176.870 -0.014 0.000 1.178 161 L CA -0.237 54.593 54.840 -0.017 0.000 0.973 161 L CB -0.057 42.008 42.059 0.009 0.000 1.255 161 L HN 0.283 nan 8.230 nan 0.000 0.498 162 S N 0.000 115.689 115.700 -0.018 0.000 2.498 162 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 162 S CA 0.000 58.195 58.200 -0.009 0.000 1.107 162 S CB 0.000 63.203 63.200 0.005 0.000 0.593 162 S HN 0.000 nan 8.310 nan 0.000 0.517