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 1gcv_1_B DATA FIRST_RESID 1 DATA SEQUENCE VHWTQEERDE ISKTFQGTDM KTVVTQALDR MFKVYPWTNR YFQKRTDFRS DATA SEQUENCE SIHAGIVVGA LQDAVKHMDD VKTLFKDLSK KHADDLHVDP GSFHLLTDCI DATA SEQUENCE IVELAYLRKD CFTPHIQGIW DKFFEVVIDA ISKQYH 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 175.651 176.094 -0.739 0.000 1.182 1 V CA 0.000 61.973 62.300 -0.545 0.000 1.235 1 V CB 0.000 31.494 31.823 -0.548 0.000 1.184 2 H N 4.379 123.174 119.070 -0.459 0.000 2.529 2 H HA 0.620 5.177 4.556 0.001 0.000 0.348 2 H C -1.327 173.746 175.328 -0.425 0.000 1.079 2 H CA -0.134 55.717 56.048 -0.328 0.000 1.198 2 H CB 1.518 31.183 29.762 -0.161 0.000 1.521 2 H HN 0.687 nan 8.280 nan 0.000 0.514 3 W N 2.009 123.358 121.300 0.083 0.000 2.551 3 W HA 0.381 5.041 4.660 0.001 0.000 0.330 3 W C 0.168 176.692 176.519 0.008 0.000 1.063 3 W CA -0.798 56.556 57.345 0.014 0.000 1.222 3 W CB 1.435 30.879 29.460 -0.028 0.000 1.349 3 W HN 0.507 nan 8.180 nan 0.000 0.536 4 T N -1.189 113.513 114.554 0.247 0.000 2.902 4 T HA 0.112 4.463 4.350 0.001 0.000 0.280 4 T C 0.785 175.549 174.700 0.105 0.000 0.992 4 T CA -0.501 61.676 62.100 0.130 0.000 1.015 4 T CB 1.665 70.588 68.868 0.092 0.000 1.044 4 T HN 0.416 nan 8.240 nan 0.000 0.520 5 Q N 0.302 120.134 119.800 0.053 0.000 2.170 5 Q HA -0.123 4.217 4.340 0.001 0.000 0.203 5 Q C 2.149 178.146 176.000 -0.004 0.000 0.976 5 Q CA 2.135 57.947 55.803 0.015 0.000 0.858 5 Q CB -0.451 28.290 28.738 0.004 0.000 0.907 5 Q HN 0.950 nan 8.270 nan 0.000 0.433 6 E N -0.143 120.067 120.200 0.018 0.000 2.077 6 E HA -0.235 4.115 4.350 0.001 0.000 0.193 6 E C 1.495 178.079 176.600 -0.026 0.000 0.989 6 E CA 1.362 57.771 56.400 0.014 0.000 0.800 6 E CB -0.043 29.694 29.700 0.062 0.000 0.746 6 E HN 0.538 nan 8.360 nan 0.000 0.452 7 E N 0.242 120.437 120.200 -0.008 0.000 2.072 7 E HA -0.146 4.205 4.350 0.001 0.000 0.191 7 E C 2.359 178.808 176.600 -0.251 0.000 0.985 7 E CA 0.831 57.187 56.400 -0.073 0.000 0.801 7 E CB -0.049 29.750 29.700 0.166 0.000 0.750 7 E HN 0.234 nan 8.360 nan 0.000 0.452 8 R N 0.949 121.322 120.500 -0.211 0.000 2.083 8 R HA -0.152 4.188 4.340 0.001 0.000 0.237 8 R C 1.930 178.057 176.300 -0.288 0.000 1.137 8 R CA 1.581 57.477 56.100 -0.340 0.000 0.951 8 R CB -0.238 29.931 30.300 -0.217 0.000 0.851 8 R HN 0.150 nan 8.270 nan 0.000 0.434 9 D N 0.307 120.602 120.400 -0.174 0.000 2.097 9 D HA -0.179 4.461 4.640 0.001 0.000 0.195 9 D C 1.828 178.050 176.300 -0.129 0.000 0.989 9 D CA 1.257 55.182 54.000 -0.125 0.000 0.827 9 D CB -0.222 40.538 40.800 -0.067 0.000 0.966 9 D HN 0.204 nan 8.370 nan 0.000 0.456 10 E N 0.667 120.774 120.200 -0.155 0.000 2.058 10 E HA -0.145 4.205 4.350 0.001 0.000 0.194 10 E C 2.050 178.524 176.600 -0.210 0.000 0.997 10 E CA 0.997 57.316 56.400 -0.135 0.000 0.801 10 E CB -0.441 29.153 29.700 -0.176 0.000 0.746 10 E HN 0.290 nan 8.360 nan 0.000 0.450 11 I N 0.531 120.810 120.570 -0.486 0.000 2.163 11 I HA -0.248 3.922 4.170 0.001 0.000 0.240 11 I C 2.608 178.591 176.117 -0.225 0.000 1.081 11 I CA 1.378 62.284 61.300 -0.656 0.000 1.353 11 I CB -0.456 36.842 38.000 -1.170 0.000 1.054 11 I HN 0.254 nan 8.210 nan 0.000 0.407 12 S N 0.608 116.156 115.700 -0.253 0.000 2.368 12 S HA -0.227 4.244 4.470 0.001 0.000 0.225 12 S C 2.105 176.711 174.600 0.011 0.000 1.030 12 S CA 1.231 59.357 58.200 -0.123 0.000 0.999 12 S CB -0.263 62.836 63.200 -0.168 0.000 0.844 12 S HN 0.180 nan 8.310 nan 0.000 0.459 13 K N 1.043 121.441 120.400 -0.005 0.000 2.057 13 K HA 0.066 4.387 4.320 0.001 0.000 0.207 13 K C 2.350 179.001 176.600 0.085 0.000 1.049 13 K CA 1.887 58.195 56.287 0.034 0.000 0.931 13 K CB -1.073 31.438 32.500 0.019 0.000 0.714 13 K HN 0.502 nan 8.250 nan 0.000 0.440 14 T N 0.003 114.641 114.554 0.139 0.000 2.788 14 T HA -0.089 4.262 4.350 0.001 0.000 0.268 14 T C 1.443 176.182 174.700 0.066 0.000 1.044 14 T CA 1.147 63.340 62.100 0.155 0.000 1.139 14 T CB -0.310 68.786 68.868 0.381 0.000 0.867 14 T HN 0.088 nan 8.240 nan 0.000 0.454 15 F N 1.302 121.303 119.950 0.085 0.000 2.407 15 F HA 0.018 4.546 4.527 0.001 0.000 0.299 15 F C 2.621 178.439 175.800 0.031 0.000 1.097 15 F CA 0.713 58.751 58.000 0.064 0.000 1.422 15 F CB -0.023 38.996 39.000 0.032 0.000 1.067 15 F HN 0.178 nan 8.300 nan 0.000 0.539 16 Q N -0.769 119.130 119.800 0.165 0.000 2.396 16 Q HA 0.095 4.436 4.340 0.001 0.000 0.209 16 Q C 1.624 177.655 176.000 0.051 0.000 0.906 16 Q CA 1.123 56.983 55.803 0.095 0.000 0.927 16 Q CB 0.240 29.017 28.738 0.065 0.000 1.069 16 Q HN 0.335 nan 8.270 nan 0.000 0.523 17 G N 0.059 108.882 108.800 0.038 0.000 3.228 17 G HA2 0.190 4.150 3.960 0.001 0.000 0.245 17 G HA3 0.190 4.150 3.960 0.001 0.000 0.245 17 G C -0.077 174.819 174.900 -0.006 0.000 1.051 17 G CA 0.044 45.154 45.100 0.016 0.000 0.809 17 G HN 0.158 nan 8.290 nan 0.000 0.531 18 T N 0.482 115.020 114.554 -0.028 0.000 2.885 18 T HA 0.334 4.684 4.350 0.001 0.000 0.285 18 T C -1.224 173.427 174.700 -0.082 0.000 1.019 18 T CA -0.373 61.687 62.100 -0.067 0.000 1.010 18 T CB 2.196 71.000 68.868 -0.107 0.000 1.022 18 T HN -0.019 nan 8.240 nan 0.000 0.466 19 D N 3.176 123.530 120.400 -0.076 0.000 2.551 19 D HA 0.102 4.742 4.640 0.001 0.000 0.223 19 D C 1.221 177.462 176.300 -0.099 0.000 1.144 19 D CA -0.272 53.689 54.000 -0.065 0.000 1.025 19 D CB 0.150 40.921 40.800 -0.048 0.000 1.085 19 D HN 0.224 nan 8.370 nan 0.000 0.506 20 M N 1.624 121.141 119.600 -0.137 0.000 2.358 20 M HA -0.112 4.369 4.480 0.001 0.000 0.264 20 M C 1.848 178.098 176.300 -0.083 0.000 1.064 20 M CA 0.900 56.089 55.300 -0.186 0.000 1.093 20 M CB -0.473 31.913 32.600 -0.356 0.000 1.401 20 M HN 0.366 nan 8.290 nan 0.000 0.440 21 K N -0.309 120.067 120.400 -0.039 0.000 2.057 21 K HA -0.119 4.202 4.320 0.001 0.000 0.207 21 K C 1.790 178.367 176.600 -0.038 0.000 1.049 21 K CA 1.616 57.892 56.287 -0.019 0.000 0.931 21 K CB 0.082 32.578 32.500 -0.006 0.000 0.714 21 K HN 0.243 nan 8.250 nan 0.000 0.440 22 T N 0.845 115.371 114.554 -0.047 0.000 2.777 22 T HA -0.082 4.268 4.350 0.001 0.000 0.266 22 T C 1.893 176.555 174.700 -0.063 0.000 1.040 22 T CA 1.084 63.155 62.100 -0.049 0.000 1.141 22 T CB -0.048 68.793 68.868 -0.045 0.000 0.868 22 T HN -0.032 nan 8.240 nan 0.000 0.444 23 V N 1.313 121.176 119.914 -0.084 0.000 2.287 23 V HA -0.148 3.972 4.120 0.001 0.000 0.248 23 V C 2.633 178.668 176.094 -0.097 0.000 1.053 23 V CA 1.447 63.684 62.300 -0.106 0.000 1.027 23 V CB -0.651 31.078 31.823 -0.157 0.000 0.646 23 V HN 0.311 nan 8.190 nan 0.000 0.447 24 V N -0.367 119.501 119.914 -0.077 0.000 2.515 24 V HA -0.228 3.893 4.120 0.001 0.000 0.250 24 V C 2.516 178.571 176.094 -0.066 0.000 1.058 24 V CA 2.353 64.617 62.300 -0.060 0.000 1.064 24 V CB -0.863 30.950 31.823 -0.016 0.000 0.675 24 V HN 0.616 nan 8.190 nan 0.000 0.461 25 T N -0.486 114.033 114.554 -0.058 0.000 2.708 25 T HA -0.254 4.096 4.350 0.001 0.000 0.266 25 T C 1.931 176.590 174.700 -0.069 0.000 1.037 25 T CA 1.641 63.709 62.100 -0.053 0.000 1.146 25 T CB -0.215 68.626 68.868 -0.045 0.000 0.865 25 T HN 0.516 nan 8.240 nan 0.000 0.435 26 Q N 0.243 119.998 119.800 -0.075 0.000 2.230 26 Q HA 0.126 4.467 4.340 0.001 0.000 0.202 26 Q C 2.568 178.494 176.000 -0.124 0.000 0.963 26 Q CA 1.052 56.803 55.803 -0.088 0.000 0.866 26 Q CB -0.185 28.506 28.738 -0.077 0.000 0.931 26 Q HN 0.533 nan 8.270 nan 0.000 0.452 27 A N 0.415 123.156 122.820 -0.131 0.000 1.929 27 A HA -0.109 4.211 4.320 0.001 0.000 0.216 27 A C 1.960 179.414 177.584 -0.217 0.000 1.176 27 A CA 0.820 52.763 52.037 -0.157 0.000 0.628 27 A CB -0.434 18.481 19.000 -0.142 0.000 0.816 27 A HN 0.287 nan 8.150 nan 0.000 0.444 28 L N -0.532 120.547 121.223 -0.241 0.000 2.027 28 L HA -0.171 4.170 4.340 0.001 0.000 0.206 28 L C 2.084 178.548 176.870 -0.677 0.000 1.074 28 L CA 1.441 56.003 54.840 -0.463 0.000 0.745 28 L CB -0.483 41.411 42.059 -0.276 0.000 0.898 28 L HN 0.299 nan 8.230 nan 0.000 0.433 29 D N -0.484 119.746 120.400 -0.284 0.000 2.144 29 D HA -0.203 4.437 4.640 0.001 0.000 0.199 29 D C 2.191 178.411 176.300 -0.134 0.000 0.984 29 D CA 0.985 54.928 54.000 -0.094 0.000 0.834 29 D CB -0.097 40.697 40.800 -0.010 0.000 0.955 29 D HN 0.196 nan 8.370 nan 0.000 0.465 30 R N 0.223 120.614 120.500 -0.183 0.000 2.081 30 R HA -0.077 4.264 4.340 0.001 0.000 0.235 30 R C 2.327 178.500 176.300 -0.213 0.000 1.131 30 R CA 1.034 57.026 56.100 -0.180 0.000 0.960 30 R CB -0.266 29.928 30.300 -0.176 0.000 0.856 30 R HN 0.133 nan 8.270 nan 0.000 0.436 31 M N -0.099 119.346 119.600 -0.260 0.000 2.108 31 M HA -0.167 4.314 4.480 0.001 0.000 0.261 31 M C 1.231 177.431 176.300 -0.166 0.000 1.066 31 M CA 1.686 56.861 55.300 -0.209 0.000 1.107 31 M CB -0.061 32.374 32.600 -0.275 0.000 1.356 31 M HN 0.134 nan 8.290 nan 0.000 0.406 32 F N 0.555 120.457 119.950 -0.080 0.000 2.365 32 F HA -0.112 4.416 4.527 0.001 0.000 0.300 32 F C 2.392 178.112 175.800 -0.133 0.000 1.090 32 F CA 1.160 59.106 58.000 -0.089 0.000 1.408 32 F CB -0.965 38.010 39.000 -0.043 0.000 1.060 32 F HN 0.189 nan 8.300 nan 0.000 0.534 33 K N 0.312 120.712 120.400 0.001 0.000 2.168 33 K HA 0.066 4.386 4.320 0.001 0.000 0.201 33 K C 1.804 178.286 176.600 -0.196 0.000 1.049 33 K CA 0.926 57.168 56.287 -0.075 0.000 0.974 33 K CB -0.426 32.028 32.500 -0.076 0.000 0.792 33 K HN 0.039 nan 8.250 nan 0.000 0.463 34 V N 0.161 119.861 119.914 -0.357 0.000 2.591 34 V HA -0.048 4.073 4.120 0.001 0.000 0.249 34 V C 0.227 175.827 176.094 -0.824 0.000 1.053 34 V CA 0.977 62.909 62.300 -0.613 0.000 1.068 34 V CB -0.467 30.828 31.823 -0.881 0.000 0.689 34 V HN 0.156 nan 8.190 nan 0.000 0.462 35 Y N -0.715 119.328 120.300 -0.428 0.000 2.658 35 Y HA 0.414 4.964 4.550 0.001 0.000 0.362 35 Y C -1.881 173.472 175.900 -0.911 0.000 1.017 35 Y CA -3.266 54.201 58.100 -1.054 0.000 1.134 35 Y CB 0.190 37.961 38.460 -1.149 0.000 1.144 35 Y HN 0.167 nan 8.280 nan 0.000 0.655 36 P HA -0.223 nan 4.420 nan 0.000 0.217 36 P C 1.314 178.610 177.300 -0.006 0.000 1.148 36 P CA 2.010 65.059 63.100 -0.085 0.000 0.834 36 P CB -0.065 31.656 31.700 0.035 0.000 0.783 37 W N -0.027 121.326 121.300 0.089 0.000 2.421 37 W HA -0.107 4.553 4.660 0.001 0.000 0.270 37 W C 1.494 178.029 176.519 0.026 0.000 1.233 37 W CA 1.471 58.831 57.345 0.025 0.000 1.226 37 W CB -2.543 26.925 29.460 0.014 0.000 1.121 37 W HN -0.040 nan 8.180 nan 0.000 0.579 38 T N -2.163 112.333 114.554 -0.097 0.000 3.113 38 T HA -0.071 4.279 4.350 0.001 0.000 0.263 38 T C 1.237 176.096 174.700 0.265 0.000 1.143 38 T CA 1.330 63.533 62.100 0.171 0.000 1.090 38 T CB -0.799 68.175 68.868 0.177 0.000 0.922 38 T HN 0.384 nan 8.240 nan 0.000 0.521 39 N N 0.861 119.610 118.700 0.080 0.000 2.396 39 N HA 0.060 4.800 4.740 0.001 0.000 0.180 39 N C 2.002 177.393 175.510 -0.198 0.000 1.028 39 N CA 0.295 53.278 53.050 -0.111 0.000 0.893 39 N CB -0.246 38.136 38.487 -0.174 0.000 0.967 39 N HN 0.356 nan 8.380 nan 0.000 0.440 40 R N 0.123 120.466 120.500 -0.262 0.000 2.159 40 R HA -0.267 4.073 4.340 0.001 0.000 0.252 40 R C 1.132 177.090 176.300 -0.570 0.000 1.144 40 R CA 1.951 57.782 56.100 -0.448 0.000 0.961 40 R CB -0.357 29.560 30.300 -0.640 0.000 0.877 40 R HN 0.415 nan 8.270 nan 0.000 0.444 41 Y N -1.605 118.451 120.300 -0.407 0.000 2.439 41 Y HA -0.063 4.487 4.550 0.001 0.000 0.292 41 Y C 1.563 176.927 175.900 -0.892 0.000 1.130 41 Y CA 0.752 58.440 58.100 -0.688 0.000 1.254 41 Y CB -0.012 37.882 38.460 -0.943 0.000 1.000 41 Y HN 0.079 nan 8.280 nan 0.000 0.554 42 F N -0.533 119.247 119.950 -0.284 0.000 2.717 42 F HA 0.044 4.571 4.527 0.001 0.000 0.297 42 F C 2.162 177.742 175.800 -0.368 0.000 1.113 42 F CA -0.126 57.567 58.000 -0.512 0.000 1.319 42 F CB -0.361 37.926 39.000 -1.188 0.000 1.097 42 F HN -0.024 nan 8.300 nan 0.000 0.595 43 Q N 2.400 122.097 119.800 -0.172 0.000 2.443 43 Q HA -0.179 4.162 4.340 0.001 0.000 0.213 43 Q C 1.522 177.475 176.000 -0.079 0.000 0.982 43 Q CA 1.449 57.176 55.803 -0.126 0.000 0.894 43 Q CB -0.578 28.080 28.738 -0.133 0.000 0.947 43 Q HN 0.504 nan 8.270 nan 0.000 0.480 44 K N 0.999 121.348 120.400 -0.084 0.000 2.211 44 K HA 0.066 4.386 4.320 0.001 0.000 0.201 44 K C 0.406 177.004 176.600 -0.004 0.000 1.052 44 K CA 0.064 56.321 56.287 -0.049 0.000 0.973 44 K CB 0.139 32.601 32.500 -0.064 0.000 0.766 44 K HN 0.089 nan 8.250 nan 0.000 0.466 45 R N 2.592 123.106 120.500 0.025 0.000 2.308 45 R HA 0.143 4.484 4.340 0.001 0.000 0.325 45 R C 0.216 176.586 176.300 0.118 0.000 1.161 45 R CA -0.078 56.079 56.100 0.095 0.000 1.022 45 R CB 0.415 30.825 30.300 0.184 0.000 1.091 45 R HN 0.068 nan 8.270 nan 0.000 0.497 46 T N 0.871 115.471 114.554 0.077 0.000 2.759 46 T HA -0.161 4.190 4.350 0.001 0.000 0.269 46 T C 1.127 175.881 174.700 0.090 0.000 1.042 46 T CA 1.801 63.941 62.100 0.067 0.000 1.140 46 T CB -0.130 68.762 68.868 0.040 0.000 0.864 46 T HN 0.643 nan 8.240 nan 0.000 0.455 47 D N 0.377 120.838 120.400 0.100 0.000 2.358 47 D HA 0.044 4.684 4.640 0.001 0.000 0.224 47 D C 0.257 176.620 176.300 0.105 0.000 1.123 47 D CA -0.711 53.338 54.000 0.082 0.000 0.833 47 D CB -0.904 39.929 40.800 0.054 0.000 0.946 47 D HN 0.378 nan 8.370 nan 0.000 0.505 48 F N 1.909 121.871 119.950 0.021 0.000 2.563 48 F HA 0.329 4.856 4.527 0.001 0.000 0.363 48 F C 0.286 176.079 175.800 -0.011 0.000 1.123 48 F CA -0.130 57.879 58.000 0.015 0.000 1.307 48 F CB 0.620 39.636 39.000 0.027 0.000 1.115 48 F HN -0.260 nan 8.300 nan 0.000 0.592 49 R N 3.835 123.705 120.500 -1.050 0.000 2.538 49 R HA 0.217 4.558 4.340 0.001 0.000 0.292 49 R C 0.523 176.205 176.300 -1.031 0.000 1.008 49 R CA -0.329 55.317 56.100 -0.757 0.000 0.896 49 R CB 2.024 32.127 30.300 -0.328 0.000 1.187 49 R HN 0.899 nan 8.270 nan 0.000 0.440 50 S N 0.559 115.892 115.700 -0.611 0.000 2.370 50 S HA -0.136 4.335 4.470 0.001 0.000 0.226 50 S C 1.669 176.172 174.600 -0.163 0.000 1.033 50 S CA 1.736 59.785 58.200 -0.252 0.000 1.011 50 S CB 0.146 63.359 63.200 0.020 0.000 0.852 50 S HN 0.605 nan 8.310 nan 0.000 0.457 51 S N 1.202 116.810 115.700 -0.153 0.000 2.359 51 S HA -0.045 4.425 4.470 0.001 0.000 0.224 51 S C 1.786 176.334 174.600 -0.087 0.000 1.035 51 S CA 0.963 59.106 58.200 -0.095 0.000 1.018 51 S CB -0.303 62.850 63.200 -0.080 0.000 0.876 51 S HN 0.317 nan 8.310 nan 0.000 0.448 52 I N 0.854 121.351 120.570 -0.121 0.000 2.233 52 I HA -0.091 4.080 4.170 0.001 0.000 0.243 52 I C 2.214 178.317 176.117 -0.024 0.000 1.093 52 I CA 1.460 62.717 61.300 -0.071 0.000 1.380 52 I CB -1.635 36.316 38.000 -0.081 0.000 1.067 52 I HN 0.315 nan 8.210 nan 0.000 0.413 53 H N 1.492 120.464 119.070 -0.164 0.000 2.319 53 H HA -0.080 4.477 4.556 0.001 0.000 0.299 53 H C 2.190 177.529 175.328 0.018 0.000 1.092 53 H CA 1.945 57.973 56.048 -0.033 0.000 1.302 53 H CB -0.016 29.743 29.762 -0.005 0.000 1.373 53 H HN 0.262 nan 8.280 nan 0.000 0.497 54 A N -0.174 122.613 122.820 -0.056 0.000 1.908 54 A HA -0.133 4.187 4.320 0.001 0.000 0.218 54 A C 2.742 180.292 177.584 -0.056 0.000 1.181 54 A CA 1.726 53.723 52.037 -0.067 0.000 0.627 54 A CB -1.400 17.579 19.000 -0.035 0.000 0.818 54 A HN 0.594 nan 8.150 nan 0.000 0.445 55 G N -0.234 108.542 108.800 -0.040 0.000 2.422 55 G HA2 -0.179 3.782 3.960 0.001 0.000 0.218 55 G HA3 -0.179 3.782 3.960 0.001 0.000 0.218 55 G C 1.498 176.393 174.900 -0.009 0.000 1.146 55 G CA 1.144 46.239 45.100 -0.008 0.000 0.769 55 G HN 0.484 nan 8.290 nan 0.000 0.547 56 I N 0.177 120.716 120.570 -0.053 0.000 2.394 56 I HA -0.103 4.068 4.170 0.001 0.000 0.251 56 I C 2.665 178.742 176.117 -0.067 0.000 1.136 56 I CA 0.325 61.595 61.300 -0.050 0.000 1.425 56 I CB 0.054 38.024 38.000 -0.050 0.000 1.079 56 I HN 0.032 nan 8.210 nan 0.000 0.425 57 V N -0.156 119.676 119.914 -0.135 0.000 2.379 57 V HA -0.180 3.941 4.120 0.001 0.000 0.245 57 V C 2.323 178.465 176.094 0.080 0.000 1.044 57 V CA 1.242 63.504 62.300 -0.063 0.000 1.036 57 V CB -0.129 31.633 31.823 -0.102 0.000 0.664 57 V HN 0.209 nan 8.190 nan 0.000 0.453 58 V N 1.046 121.026 119.914 0.110 0.000 2.626 58 V HA -0.138 3.983 4.120 0.001 0.000 0.252 58 V C 2.566 178.798 176.094 0.231 0.000 1.067 58 V CA 1.962 64.408 62.300 0.245 0.000 1.081 58 V CB -1.161 30.786 31.823 0.206 0.000 0.686 58 V HN 0.617 nan 8.190 nan 0.000 0.468 59 G N -0.517 108.363 108.800 0.133 0.000 2.422 59 G HA2 -0.127 3.833 3.960 0.001 0.000 0.218 59 G HA3 -0.127 3.833 3.960 0.001 0.000 0.218 59 G C 1.682 176.652 174.900 0.116 0.000 1.140 59 G CA 0.966 46.131 45.100 0.109 0.000 0.775 59 G HN 0.593 nan 8.290 nan 0.000 0.545 60 A N 0.417 123.314 122.820 0.128 0.000 1.898 60 A HA 0.276 4.596 4.320 0.001 0.000 0.214 60 A C 2.372 180.147 177.584 0.319 0.000 1.183 60 A CA 0.711 52.861 52.037 0.189 0.000 0.622 60 A CB -0.300 18.717 19.000 0.029 0.000 0.824 60 A HN 0.306 nan 8.150 nan 0.000 0.444 61 L N -0.771 120.623 121.223 0.285 0.000 2.046 61 L HA -0.232 4.108 4.340 0.001 0.000 0.208 61 L C 2.847 179.654 176.870 -0.105 0.000 1.077 61 L CA 1.757 56.759 54.840 0.270 0.000 0.747 61 L CB -0.471 41.890 42.059 0.504 0.000 0.896 61 L HN 0.485 nan 8.230 nan 0.000 0.432 62 Q N 0.312 120.024 119.800 -0.148 0.000 2.135 62 Q HA -0.260 4.081 4.340 0.001 0.000 0.204 62 Q C 1.733 177.645 176.000 -0.147 0.000 0.981 62 Q CA 1.944 57.566 55.803 -0.302 0.000 0.856 62 Q CB -0.171 28.565 28.738 -0.002 0.000 0.902 62 Q HN 0.329 nan 8.270 nan 0.000 0.425 63 D N -0.957 119.447 120.400 0.006 0.000 2.123 63 D HA -0.022 4.619 4.640 0.001 0.000 0.200 63 D C 1.584 177.916 176.300 0.052 0.000 0.976 63 D CA 1.327 55.371 54.000 0.074 0.000 0.831 63 D CB -0.262 40.606 40.800 0.113 0.000 0.974 63 D HN 0.362 nan 8.370 nan 0.000 0.469 64 A N 0.012 122.815 122.820 -0.029 0.000 1.972 64 A HA -0.116 4.204 4.320 0.001 0.000 0.219 64 A C 2.457 179.998 177.584 -0.072 0.000 1.169 64 A CA 1.279 53.220 52.037 -0.160 0.000 0.635 64 A CB -0.644 18.209 19.000 -0.245 0.000 0.810 64 A HN 0.190 nan 8.150 nan 0.000 0.446 65 V N -0.163 119.662 119.914 -0.148 0.000 2.515 65 V HA -0.231 3.889 4.120 0.001 0.000 0.250 65 V C 2.337 178.278 176.094 -0.255 0.000 1.058 65 V CA 2.276 64.384 62.300 -0.319 0.000 1.064 65 V CB -0.573 30.902 31.823 -0.580 0.000 0.675 65 V HN 0.544 nan 8.190 nan 0.000 0.461 66 K N -1.047 119.262 120.400 -0.152 0.000 2.228 66 K HA 0.024 4.345 4.320 0.001 0.000 0.202 66 K C 0.884 177.279 176.600 -0.342 0.000 1.051 66 K CA 0.735 56.896 56.287 -0.210 0.000 0.960 66 K CB 0.050 32.455 32.500 -0.158 0.000 0.743 66 K HN 0.606 nan 8.250 nan 0.000 0.458 67 H N -0.541 118.450 119.070 -0.132 0.000 2.534 67 H HA 0.178 4.734 4.556 0.001 0.000 0.250 67 H C 0.567 175.827 175.328 -0.113 0.000 1.256 67 H CA -0.200 55.785 56.048 -0.105 0.000 1.000 67 H CB 0.359 30.065 29.762 -0.094 0.000 1.801 67 H HN 0.072 nan 8.280 nan 0.000 0.569 68 M N 0.239 119.800 119.600 -0.065 0.000 2.337 68 M HA -0.152 4.329 4.480 0.001 0.000 0.261 68 M C 0.901 177.278 176.300 0.127 0.000 1.067 68 M CA 1.537 56.790 55.300 -0.079 0.000 1.074 68 M CB 0.154 32.508 32.600 -0.411 0.000 1.395 68 M HN 0.238 nan 8.290 nan 0.000 0.431 69 D N -0.043 120.422 120.400 0.108 0.000 2.350 69 D HA 0.015 4.655 4.640 0.001 0.000 0.213 69 D C -0.191 176.153 176.300 0.074 0.000 1.031 69 D CA 0.712 54.801 54.000 0.148 0.000 0.861 69 D CB 0.266 41.137 40.800 0.118 0.000 0.926 69 D HN 0.497 nan 8.370 nan 0.000 0.520 70 D N 0.652 121.080 120.400 0.048 0.000 2.952 70 D HA 0.062 4.703 4.640 0.001 0.000 0.373 70 D C 1.308 177.571 176.300 -0.063 0.000 1.360 70 D CA -0.089 53.915 54.000 0.007 0.000 0.788 70 D CB 0.981 41.797 40.800 0.027 0.000 1.192 70 D HN -0.124 nan 8.370 nan 0.000 0.462 71 V N 0.543 120.392 119.914 -0.108 0.000 2.548 71 V HA -0.215 3.905 4.120 0.001 0.000 0.249 71 V C 2.512 178.451 176.094 -0.258 0.000 1.055 71 V CA 1.433 63.551 62.300 -0.303 0.000 1.065 71 V CB -0.265 31.350 31.823 -0.347 0.000 0.681 71 V HN 0.183 nan 8.190 nan 0.000 0.462 72 K N 0.245 120.579 120.400 -0.110 0.000 2.057 72 K HA -0.155 4.165 4.320 0.001 0.000 0.207 72 K C 2.201 178.797 176.600 -0.007 0.000 1.049 72 K CA 2.007 58.273 56.287 -0.036 0.000 0.931 72 K CB -0.358 32.133 32.500 -0.016 0.000 0.714 72 K HN 0.610 nan 8.250 nan 0.000 0.440 73 T N 1.212 115.752 114.554 -0.023 0.000 2.857 73 T HA -0.107 4.243 4.350 0.001 0.000 0.266 73 T C 1.784 176.478 174.700 -0.009 0.000 1.048 73 T CA 0.741 62.837 62.100 -0.007 0.000 1.139 73 T CB -0.191 68.671 68.868 -0.010 0.000 0.874 73 T HN 0.092 nan 8.240 nan 0.000 0.455 74 L N 0.046 121.232 121.223 -0.061 0.000 2.093 74 L HA 0.220 4.560 4.340 0.001 0.000 0.208 74 L C 1.610 178.580 176.870 0.167 0.000 1.085 74 L CA 1.557 56.358 54.840 -0.065 0.000 0.755 74 L CB -0.471 41.443 42.059 -0.242 0.000 0.904 74 L HN 0.281 nan 8.230 nan 0.000 0.435 75 F N -1.198 118.712 119.950 -0.065 0.000 2.693 75 F HA 0.066 4.594 4.527 0.001 0.000 0.303 75 F C 2.041 177.815 175.800 -0.043 0.000 1.097 75 F CA -0.452 57.512 58.000 -0.061 0.000 1.330 75 F CB 0.106 39.054 39.000 -0.086 0.000 1.067 75 F HN 0.054 nan 8.300 nan 0.000 0.565 76 K N 0.824 121.307 120.400 0.138 0.000 2.044 76 K HA -0.218 4.103 4.320 0.001 0.000 0.210 76 K C 1.277 177.902 176.600 0.040 0.000 1.049 76 K CA 1.812 58.141 56.287 0.071 0.000 0.927 76 K CB -0.064 32.466 32.500 0.048 0.000 0.713 76 K HN 0.200 nan 8.250 nan 0.000 0.443 77 D N 0.592 121.015 120.400 0.037 0.000 2.123 77 D HA -0.131 4.510 4.640 0.001 0.000 0.200 77 D C 1.841 178.143 176.300 0.003 0.000 0.976 77 D CA 0.506 54.513 54.000 0.012 0.000 0.831 77 D CB -0.120 40.687 40.800 0.012 0.000 0.974 77 D HN 0.079 nan 8.370 nan 0.000 0.469 78 L N 0.655 121.876 121.223 -0.004 0.000 2.083 78 L HA -0.124 4.216 4.340 0.001 0.000 0.209 78 L C 2.248 179.161 176.870 0.072 0.000 1.083 78 L CA 1.519 56.345 54.840 -0.023 0.000 0.752 78 L CB -0.828 41.072 42.059 -0.264 0.000 0.899 78 L HN -0.117 nan 8.230 nan 0.000 0.433 79 S N -0.966 114.734 115.700 -0.000 0.000 2.368 79 S HA -0.189 4.282 4.470 0.001 0.000 0.224 79 S C 2.040 176.612 174.600 -0.047 0.000 1.029 79 S CA 1.348 59.554 58.200 0.011 0.000 0.988 79 S CB -0.163 63.049 63.200 0.020 0.000 0.838 79 S HN 0.539 nan 8.310 nan 0.000 0.462 80 K N 0.577 120.935 120.400 -0.070 0.000 2.148 80 K HA -0.077 4.244 4.320 0.001 0.000 0.204 80 K C 2.223 178.740 176.600 -0.139 0.000 1.050 80 K CA 1.297 57.504 56.287 -0.133 0.000 0.942 80 K CB -0.140 32.313 32.500 -0.079 0.000 0.724 80 K HN 0.280 nan 8.250 nan 0.000 0.446 81 K N 0.681 121.038 120.400 -0.073 0.000 2.097 81 K HA -0.157 4.164 4.320 0.001 0.000 0.205 81 K C 1.702 178.192 176.600 -0.184 0.000 1.050 81 K CA 1.541 57.760 56.287 -0.113 0.000 0.938 81 K CB -0.059 32.391 32.500 -0.084 0.000 0.718 81 K HN 0.182 nan 8.250 nan 0.000 0.442 82 H N -0.809 118.193 119.070 -0.114 0.000 2.395 82 H HA 0.150 4.706 4.556 0.001 0.000 0.299 82 H C 1.696 176.909 175.328 -0.192 0.000 1.070 82 H CA 1.452 57.477 56.048 -0.039 0.000 1.356 82 H CB 0.029 29.935 29.762 0.239 0.000 1.401 82 H HN 0.368 nan 8.280 nan 0.000 0.524 83 A N 0.435 123.010 122.820 -0.408 0.000 1.855 83 A HA -0.103 4.217 4.320 0.001 0.000 0.213 83 A C 1.619 178.937 177.584 -0.443 0.000 1.195 83 A CA 1.708 53.285 52.037 -0.766 0.000 0.610 83 A CB -0.076 18.179 19.000 -1.241 0.000 0.837 83 A HN 0.280 nan 8.150 nan 0.000 0.444 84 D N -0.566 119.603 120.400 -0.384 0.000 2.216 84 D HA 0.003 4.643 4.640 0.001 0.000 0.208 84 D C 1.081 177.076 176.300 -0.508 0.000 0.960 84 D CA 1.151 54.946 54.000 -0.342 0.000 0.861 84 D CB -0.237 40.459 40.800 -0.175 0.000 0.985 84 D HN 0.383 nan 8.370 nan 0.000 0.493 85 D N -0.186 119.967 120.400 -0.412 0.000 2.232 85 D HA 0.098 4.739 4.640 0.001 0.000 0.220 85 D C 2.070 178.155 176.300 -0.358 0.000 0.982 85 D CA 0.421 54.230 54.000 -0.319 0.000 0.892 85 D CB 0.141 40.826 40.800 -0.192 0.000 1.040 85 D HN 0.022 nan 8.370 nan 0.000 0.463 86 L N -0.778 120.253 121.223 -0.320 0.000 2.341 86 L HA 0.136 4.476 4.340 0.001 0.000 0.214 86 L C -0.108 176.730 176.870 -0.053 0.000 1.115 86 L CA 0.338 55.065 54.840 -0.188 0.000 0.820 86 L CB -0.572 41.333 42.059 -0.257 0.000 0.944 86 L HN 0.232 nan 8.230 nan 0.000 0.452 87 H N -1.591 117.480 119.070 0.002 0.000 2.756 87 H HA -0.113 4.444 4.556 0.001 0.000 0.315 87 H C -0.422 174.989 175.328 0.138 0.000 1.210 87 H CA -0.186 55.908 56.048 0.078 0.000 1.150 87 H CB -1.817 27.991 29.762 0.077 0.000 1.463 87 H HN 0.033 nan 8.280 nan 0.000 0.427 88 V N 0.966 120.931 119.914 0.085 0.000 2.461 88 V HA 0.029 4.149 4.120 0.001 0.000 0.275 88 V C 0.919 176.978 176.094 -0.058 0.000 1.047 88 V CA -0.394 61.765 62.300 -0.234 0.000 0.955 88 V CB 1.431 33.029 31.823 -0.375 0.000 0.988 88 V HN 0.396 nan 8.190 nan 0.000 0.471 89 D N 8.203 128.583 120.400 -0.034 0.000 2.382 89 D HA 0.088 4.728 4.640 0.001 0.000 0.259 89 D C -1.126 174.894 176.300 -0.466 0.000 1.224 89 D CA -1.801 52.143 54.000 -0.092 0.000 0.894 89 D CB 1.658 42.492 40.800 0.057 0.000 1.127 89 D HN 0.276 nan 8.370 nan 0.000 0.487 90 P HA -0.084 nan 4.420 nan 0.000 0.223 90 P C 1.212 178.274 177.300 -0.398 0.000 1.144 90 P CA 0.672 63.272 63.100 -0.832 0.000 0.783 90 P CB 0.126 31.351 31.700 -0.791 0.000 0.771 91 G N -0.266 108.392 108.800 -0.236 0.000 2.598 91 G HA2 -0.121 3.839 3.960 0.001 0.000 0.215 91 G HA3 -0.121 3.839 3.960 0.001 0.000 0.215 91 G C 1.476 176.355 174.900 -0.035 0.000 1.131 91 G CA 0.279 45.354 45.100 -0.042 0.000 0.785 91 G HN 0.247 nan 8.290 nan 0.000 0.539 92 S N 0.224 115.815 115.700 -0.182 0.000 2.528 92 S HA 0.147 4.617 4.470 0.001 0.000 0.219 92 S C 1.691 176.184 174.600 -0.178 0.000 0.985 92 S CA -0.283 57.822 58.200 -0.157 0.000 0.914 92 S CB -0.176 62.992 63.200 -0.054 0.000 0.776 92 S HN 0.273 nan 8.310 nan 0.000 0.526 93 F N 2.395 122.308 119.950 -0.062 0.000 2.095 93 F HA -0.159 4.368 4.527 0.001 0.000 0.298 93 F C 2.394 178.159 175.800 -0.059 0.000 1.104 93 F CA 1.486 59.451 58.000 -0.057 0.000 1.232 93 F CB -1.342 37.633 39.000 -0.042 0.000 0.987 93 F HN 0.482 nan 8.300 nan 0.000 0.475 94 H N -1.004 118.138 119.070 0.121 0.000 2.491 94 H HA -0.031 4.525 4.556 0.001 0.000 0.290 94 H C 1.778 177.075 175.328 -0.051 0.000 1.050 94 H CA 1.399 57.467 56.048 0.033 0.000 1.309 94 H CB -0.854 28.930 29.762 0.037 0.000 1.392 94 H HN 0.303 nan 8.280 nan 0.000 0.554 95 L N -0.399 120.452 121.223 -0.620 0.000 2.131 95 L HA -0.100 4.241 4.340 0.001 0.000 0.210 95 L C 2.344 179.085 176.870 -0.215 0.000 1.092 95 L CA 0.886 55.366 54.840 -0.600 0.000 0.759 95 L CB -0.341 41.289 42.059 -0.714 0.000 0.903 95 L HN 0.341 nan 8.230 nan 0.000 0.435 96 L N -0.149 120.990 121.223 -0.140 0.000 2.049 96 L HA -0.122 4.219 4.340 0.001 0.000 0.203 96 L C 2.737 179.500 176.870 -0.178 0.000 1.074 96 L CA 2.392 57.168 54.840 -0.108 0.000 0.749 96 L CB -0.903 41.136 42.059 -0.033 0.000 0.907 96 L HN 0.358 nan 8.230 nan 0.000 0.439 97 T N -3.773 110.642 114.554 -0.232 0.000 2.833 97 T HA -0.177 4.173 4.350 0.001 0.000 0.269 97 T C 1.657 176.154 174.700 -0.339 0.000 1.054 97 T CA 1.417 63.183 62.100 -0.557 0.000 1.135 97 T CB -0.697 67.825 68.868 -0.577 0.000 0.869 97 T HN 0.312 nan 8.240 nan 0.000 0.466 98 D N 0.481 120.831 120.400 -0.083 0.000 2.144 98 D HA 0.005 4.645 4.640 0.001 0.000 0.200 98 D C 2.201 178.508 176.300 0.011 0.000 0.978 98 D CA 0.571 54.599 54.000 0.047 0.000 0.833 98 D CB -0.643 40.240 40.800 0.138 0.000 0.961 98 D HN 0.463 nan 8.370 nan 0.000 0.470 99 C N 0.164 119.444 119.300 -0.034 0.000 2.450 99 C HA 0.061 4.521 4.460 0.001 0.000 0.279 99 C C 2.757 177.677 174.990 -0.116 0.000 1.335 99 C CA -0.168 58.816 59.018 -0.056 0.000 1.749 99 C CB -0.791 26.907 27.740 -0.069 0.000 1.963 99 C HN 0.340 nan 8.230 nan 0.000 0.501 100 I N 0.465 120.933 120.570 -0.170 0.000 2.315 100 I HA -0.179 3.992 4.170 0.001 0.000 0.248 100 I C 2.238 178.260 176.117 -0.157 0.000 1.117 100 I CA 1.602 62.792 61.300 -0.184 0.000 1.404 100 I CB -0.292 37.553 38.000 -0.258 0.000 1.071 100 I HN 0.288 nan 8.210 nan 0.000 0.419 101 I N -0.125 120.403 120.570 -0.070 0.000 2.315 101 I HA -0.237 3.933 4.170 0.001 0.000 0.248 101 I C 2.424 178.441 176.117 -0.167 0.000 1.117 101 I CA 1.003 62.298 61.300 -0.009 0.000 1.404 101 I CB -0.089 38.059 38.000 0.245 0.000 1.071 101 I HN -0.007 nan 8.210 nan 0.000 0.419 102 V N 0.404 120.261 119.914 -0.095 0.000 2.427 102 V HA -0.223 3.897 4.120 0.001 0.000 0.248 102 V C 2.424 178.427 176.094 -0.151 0.000 1.051 102 V CA 1.614 63.856 62.300 -0.097 0.000 1.048 102 V CB -0.537 31.249 31.823 -0.062 0.000 0.666 102 V HN 0.388 nan 8.190 nan 0.000 0.456 103 E N -0.082 120.016 120.200 -0.171 0.000 2.106 103 E HA -0.108 4.243 4.350 0.001 0.000 0.192 103 E C 2.218 178.677 176.600 -0.235 0.000 0.984 103 E CA 0.923 57.236 56.400 -0.144 0.000 0.806 103 E CB -0.232 29.382 29.700 -0.144 0.000 0.750 103 E HN 0.495 nan 8.360 nan 0.000 0.458 104 L N 0.380 121.343 121.223 -0.434 0.000 2.093 104 L HA -0.133 4.208 4.340 0.001 0.000 0.208 104 L C 2.460 178.811 176.870 -0.866 0.000 1.085 104 L CA 1.030 55.466 54.840 -0.673 0.000 0.755 104 L CB -0.411 41.079 42.059 -0.948 0.000 0.904 104 L HN 0.064 nan 8.230 nan 0.000 0.435 105 A N -0.836 121.398 122.820 -0.978 0.000 1.898 105 A HA -0.287 4.033 4.320 0.001 0.000 0.216 105 A C 2.145 179.613 177.584 -0.194 0.000 1.181 105 A CA 1.427 53.067 52.037 -0.661 0.000 0.620 105 A CB -0.857 17.974 19.000 -0.281 0.000 0.819 105 A HN 0.452 nan 8.150 nan 0.000 0.442 106 Y N -0.310 119.841 120.300 -0.249 0.000 2.293 106 Y HA -0.071 4.479 4.550 0.001 0.000 0.291 106 Y C 1.935 177.754 175.900 -0.134 0.000 1.137 106 Y CA 1.486 59.498 58.100 -0.147 0.000 1.202 106 Y CB -0.141 38.240 38.460 -0.132 0.000 0.990 106 Y HN 0.264 nan 8.280 nan 0.000 0.537 107 L N 0.253 121.365 121.223 -0.186 0.000 2.068 107 L HA -0.014 4.326 4.340 0.001 0.000 0.204 107 L C 2.082 178.842 176.870 -0.184 0.000 1.076 107 L CA 1.557 56.269 54.840 -0.213 0.000 0.753 107 L CB -0.400 41.560 42.059 -0.166 0.000 0.910 107 L HN 0.000 nan 8.230 nan 0.000 0.439 108 R N -0.493 119.917 120.500 -0.150 0.000 2.297 108 R HA 0.068 4.408 4.340 0.001 0.000 0.197 108 R C 0.760 177.059 176.300 -0.002 0.000 0.943 108 R CA 0.075 56.150 56.100 -0.041 0.000 1.038 108 R CB 0.020 30.358 30.300 0.064 0.000 0.957 108 R HN 0.252 nan 8.270 nan 0.000 0.484 109 K N 0.823 121.199 120.400 -0.041 0.000 1.931 109 K HA -0.253 4.068 4.320 0.001 0.000 0.126 109 K C 0.813 177.459 176.600 0.077 0.000 1.372 109 K CA 2.203 58.485 56.287 -0.008 0.000 0.483 109 K CB -0.936 31.530 32.500 -0.058 0.000 0.562 109 K HN 0.346 nan 8.250 nan 0.000 0.923 110 D N 0.340 120.772 120.400 0.053 0.000 2.389 110 D HA -0.120 4.520 4.640 0.001 0.000 0.221 110 D C 1.249 177.601 176.300 0.087 0.000 0.974 110 D CA 1.479 55.520 54.000 0.069 0.000 0.923 110 D CB -0.614 40.211 40.800 0.042 0.000 0.892 110 D HN 0.375 nan 8.370 nan 0.000 0.518 111 C N -0.528 118.833 119.300 0.103 0.000 2.594 111 C HA 0.170 4.631 4.460 0.001 0.000 0.265 111 C C 0.709 175.809 174.990 0.183 0.000 1.351 111 C CA -0.608 58.479 59.018 0.115 0.000 1.744 111 C CB -1.578 26.219 27.740 0.096 0.000 1.890 111 C HN 0.202 nan 8.230 nan 0.000 0.551 112 F N 3.210 123.185 119.950 0.041 0.000 2.541 112 F HA 0.254 4.781 4.527 0.001 0.000 0.351 112 F C 1.229 177.077 175.800 0.080 0.000 1.209 112 F CA -0.620 57.416 58.000 0.061 0.000 1.277 112 F CB -0.222 38.797 39.000 0.031 0.000 1.632 112 F HN 0.154 nan 8.300 nan 0.000 0.619 113 T N 2.143 116.658 114.554 -0.066 0.000 2.828 113 T HA 0.243 4.594 4.350 0.001 0.000 0.290 113 T C -1.634 172.993 174.700 -0.123 0.000 1.019 113 T CA -1.572 60.505 62.100 -0.039 0.000 1.031 113 T CB 1.255 70.138 68.868 0.025 0.000 1.001 113 T HN 0.193 nan 8.240 nan 0.000 0.531 114 P HA -0.191 nan 4.420 nan 0.000 0.216 114 P C 1.413 178.705 177.300 -0.014 0.000 1.150 114 P CA 1.263 64.356 63.100 -0.011 0.000 0.843 114 P CB -0.193 31.530 31.700 0.039 0.000 0.787 115 H N -0.330 118.700 119.070 -0.065 0.000 2.326 115 H HA -0.084 4.472 4.556 0.001 0.000 0.301 115 H C 1.740 177.023 175.328 -0.074 0.000 1.081 115 H CA 1.191 57.210 56.048 -0.049 0.000 1.334 115 H CB -0.193 29.550 29.762 -0.031 0.000 1.385 115 H HN -0.073 nan 8.280 nan 0.000 0.504 116 I N 1.456 121.900 120.570 -0.209 0.000 2.286 116 I HA -0.259 3.911 4.170 0.001 0.000 0.248 116 I C 2.708 178.645 176.117 -0.299 0.000 1.115 116 I CA 1.168 62.313 61.300 -0.260 0.000 1.392 116 I CB -1.280 36.597 38.000 -0.204 0.000 1.065 116 I HN 0.443 nan 8.210 nan 0.000 0.418 117 Q N 1.024 120.503 119.800 -0.536 0.000 2.124 117 Q HA -0.161 4.180 4.340 0.001 0.000 0.202 117 Q C 2.221 178.242 176.000 0.035 0.000 0.977 117 Q CA 1.956 57.566 55.803 -0.320 0.000 0.850 117 Q CB -0.300 28.320 28.738 -0.196 0.000 0.901 117 Q HN 0.494 nan 8.270 nan 0.000 0.429 118 G N 1.112 109.880 108.800 -0.052 0.000 2.442 118 G HA2 -0.230 3.730 3.960 0.001 0.000 0.219 118 G HA3 -0.230 3.730 3.960 0.001 0.000 0.219 118 G C 1.386 176.280 174.900 -0.010 0.000 1.141 118 G CA 0.930 46.023 45.100 -0.012 0.000 0.763 118 G HN 0.387 nan 8.290 nan 0.000 0.554 119 I N -1.124 119.379 120.570 -0.112 0.000 2.252 119 I HA -0.122 4.049 4.170 0.001 0.000 0.245 119 I C 2.556 178.623 176.117 -0.085 0.000 1.102 119 I CA 0.888 62.105 61.300 -0.138 0.000 1.385 119 I CB -0.237 37.571 38.000 -0.320 0.000 1.064 119 I HN 0.236 nan 8.210 nan 0.000 0.414 120 W N 1.287 122.622 121.300 0.059 0.000 2.388 120 W HA -0.197 4.464 4.660 0.001 0.000 0.294 120 W C 2.276 178.911 176.519 0.192 0.000 1.212 120 W CA 1.440 58.849 57.345 0.105 0.000 1.271 120 W CB -0.441 29.185 29.460 0.276 0.000 1.126 120 W HN 0.177 nan 8.180 nan 0.000 0.535 121 D N 0.336 121.001 120.400 0.442 0.000 2.117 121 D HA -0.238 4.402 4.640 0.001 0.000 0.197 121 D C 2.079 178.548 176.300 0.283 0.000 0.987 121 D CA 1.695 55.924 54.000 0.382 0.000 0.829 121 D CB -0.120 40.835 40.800 0.258 0.000 0.961 121 D HN -0.035 nan 8.370 nan 0.000 0.460 122 K N -0.951 119.572 120.400 0.206 0.000 2.057 122 K HA -0.176 4.144 4.320 0.001 0.000 0.207 122 K C 2.071 178.835 176.600 0.273 0.000 1.049 122 K CA 0.998 57.379 56.287 0.156 0.000 0.931 122 K CB -0.378 32.179 32.500 0.095 0.000 0.714 122 K HN 0.186 nan 8.250 nan 0.000 0.440 123 F N 0.824 120.876 119.950 0.171 0.000 2.102 123 F HA -0.124 4.403 4.527 0.001 0.000 0.298 123 F C 1.601 177.440 175.800 0.065 0.000 1.105 123 F CA 1.437 59.510 58.000 0.121 0.000 1.239 123 F CB -0.445 38.340 39.000 -0.359 0.000 0.991 123 F HN -0.012 nan 8.300 nan 0.000 0.474 124 F N 0.262 120.328 119.950 0.194 0.000 2.293 124 F HA -0.119 4.408 4.527 0.001 0.000 0.300 124 F C 2.521 178.332 175.800 0.019 0.000 1.086 124 F CA 1.013 59.052 58.000 0.065 0.000 1.375 124 F CB -0.388 38.753 39.000 0.235 0.000 1.045 124 F HN 0.050 nan 8.300 nan 0.000 0.516 125 E N 0.265 120.591 120.200 0.210 0.000 2.072 125 E HA -0.151 4.199 4.350 0.001 0.000 0.191 125 E C 2.295 178.918 176.600 0.039 0.000 0.985 125 E CA 0.975 57.445 56.400 0.116 0.000 0.801 125 E CB 0.034 29.786 29.700 0.086 0.000 0.750 125 E HN 0.176 nan 8.360 nan 0.000 0.452 126 V N 0.425 120.341 119.914 0.004 0.000 2.427 126 V HA -0.198 3.922 4.120 0.001 0.000 0.248 126 V C 2.299 178.339 176.094 -0.090 0.000 1.051 126 V CA 1.058 63.337 62.300 -0.035 0.000 1.048 126 V CB -0.026 31.832 31.823 0.058 0.000 0.666 126 V HN 0.162 nan 8.190 nan 0.000 0.456 127 V N -0.226 119.592 119.914 -0.161 0.000 2.453 127 V HA -0.177 3.944 4.120 0.001 0.000 0.247 127 V C 2.276 178.357 176.094 -0.021 0.000 1.048 127 V CA 1.455 63.689 62.300 -0.110 0.000 1.049 127 V CB -0.340 31.407 31.823 -0.127 0.000 0.672 127 V HN 0.379 nan 8.190 nan 0.000 0.457 128 I N 0.690 121.256 120.570 -0.005 0.000 2.226 128 I HA -0.215 3.955 4.170 0.001 0.000 0.245 128 I C 2.372 178.471 176.117 -0.030 0.000 1.100 128 I CA 2.199 63.481 61.300 -0.031 0.000 1.374 128 I CB -1.199 36.854 38.000 0.088 0.000 1.057 128 I HN 0.473 nan 8.210 nan 0.000 0.413 129 D N 1.025 121.425 120.400 0.000 0.000 2.117 129 D HA -0.136 4.504 4.640 0.001 0.000 0.197 129 D C 2.186 178.493 176.300 0.012 0.000 0.987 129 D CA 1.575 55.581 54.000 0.009 0.000 0.829 129 D CB 0.172 40.971 40.800 -0.002 0.000 0.961 129 D HN 0.240 nan 8.370 nan 0.000 0.460 130 A N 0.270 123.094 122.820 0.007 0.000 1.898 130 A HA -0.071 4.249 4.320 0.001 0.000 0.216 130 A C 2.416 180.052 177.584 0.086 0.000 1.181 130 A CA 1.086 53.149 52.037 0.045 0.000 0.620 130 A CB -0.831 18.175 19.000 0.012 0.000 0.819 130 A HN 0.462 nan 8.150 nan 0.000 0.442 131 I N -0.707 119.870 120.570 0.011 0.000 3.111 131 I HA -0.057 4.113 4.170 0.001 0.000 0.272 131 I C 1.477 177.556 176.117 -0.062 0.000 1.268 131 I CA 0.754 61.947 61.300 -0.178 0.000 1.467 131 I CB 0.197 37.810 38.000 -0.645 0.000 1.087 131 I HN 0.199 nan 8.210 nan 0.000 0.467 132 S N -0.080 115.647 115.700 0.045 0.000 2.517 132 S HA 0.011 4.482 4.470 0.001 0.000 0.214 132 S C 1.612 176.365 174.600 0.256 0.000 0.991 132 S CA -0.031 58.299 58.200 0.218 0.000 0.906 132 S CB 0.278 63.539 63.200 0.101 0.000 0.789 132 S HN 0.200 nan 8.310 nan 0.000 0.513 133 K N 2.113 122.602 120.400 0.148 0.000 2.020 133 K HA -0.040 4.280 4.320 0.001 0.000 0.212 133 K C 1.521 178.149 176.600 0.046 0.000 1.050 133 K CA 1.399 57.748 56.287 0.103 0.000 0.929 133 K CB -0.161 32.383 32.500 0.073 0.000 0.714 133 K HN 0.057 nan 8.250 nan 0.000 0.443 134 Q N -0.206 119.581 119.800 -0.021 0.000 2.387 134 Q HA -0.001 4.339 4.340 0.001 0.000 0.211 134 Q C -0.600 175.074 176.000 -0.544 0.000 0.952 134 Q CA 0.348 55.968 55.803 -0.305 0.000 0.957 134 Q CB -0.278 28.345 28.738 -0.192 0.000 1.002 134 Q HN 0.350 nan 8.270 nan 0.000 0.502 135 Y N 1.104 121.223 120.300 -0.303 0.000 2.486 135 Y HA 0.084 4.635 4.550 0.001 0.000 0.348 135 Y C 0.719 176.517 175.900 -0.170 0.000 1.000 135 Y CA -0.012 57.986 58.100 -0.169 0.000 1.253 135 Y CB 0.406 38.864 38.460 -0.003 0.000 1.140 135 Y HN 0.095 nan 8.280 nan 0.000 0.526 136 H N 0.000 119.146 119.070 0.127 0.000 2.539 136 H HA 0.000 4.556 4.556 0.001 0.000 0.296 136 H CA 0.000 56.105 56.048 0.096 0.000 1.023 136 H CB 0.000 29.793 29.762 0.052 0.000 1.292 136 H HN 0.000 nan 8.280 nan 0.000 0.496