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 3hln_1_U DATA FIRST_RESID 18 DATA SEQUENCE DIYSRLLKER VIFLTGQVED HMANLIVAQM LFLEAENPEK DIYLYINSPG DATA SEQUENCE GVITAGMSIY DTMQFIKPDV STICMGQAAS MGAFLLTAGA KGKRFCLPNS DATA SEQUENCE RVMIHQXXXX XXXXXXXXXX HCREILKVKG RMNELMALHT GQSLEQIERD DATA SEQUENCE TERDRFLSAP EAVEYGLVDS ILTHRN 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 18 D HA 0.000 nan 4.640 nan 0.000 0.175 18 D C 0.000 176.260 176.300 -0.067 0.000 2.045 18 D CA 0.000 53.980 54.000 -0.034 0.000 0.868 18 D CB 0.000 40.806 40.800 0.010 0.000 0.688 19 I N 3.171 123.637 120.570 -0.173 0.000 2.439 19 I HA -0.029 4.140 4.170 -0.001 0.000 0.251 19 I C 0.985 176.944 176.117 -0.263 0.000 1.139 19 I CA 1.365 62.500 61.300 -0.276 0.000 1.438 19 I CB -0.240 37.492 38.000 -0.448 0.000 1.085 19 I HN 0.578 nan 8.210 nan 0.000 0.427 20 Y N 0.017 120.282 120.300 -0.057 0.000 2.286 20 Y HA -0.137 4.413 4.550 -0.001 0.000 0.293 20 Y C 2.903 178.839 175.900 0.061 0.000 1.124 20 Y CA 1.293 59.383 58.100 -0.017 0.000 1.178 20 Y CB -1.100 37.334 38.460 -0.043 0.000 1.010 20 Y HN 0.304 nan 8.280 nan 0.000 0.536 21 S N 0.121 115.926 115.700 0.175 0.000 2.387 21 S HA -0.183 4.286 4.470 -0.001 0.000 0.226 21 S C 2.096 176.761 174.600 0.109 0.000 1.026 21 S CA 0.928 59.206 58.200 0.131 0.000 0.972 21 S CB -0.389 62.858 63.200 0.079 0.000 0.814 21 S HN 0.302 nan 8.310 nan 0.000 0.477 22 R N 1.454 121.991 120.500 0.062 0.000 2.096 22 R HA 0.045 4.385 4.340 -0.001 0.000 0.240 22 R C 2.248 178.587 176.300 0.065 0.000 1.139 22 R CA 1.872 57.996 56.100 0.041 0.000 0.952 22 R CB -0.971 29.324 30.300 -0.008 0.000 0.854 22 R HN 0.534 nan 8.270 nan 0.000 0.436 23 L N -0.090 121.185 121.223 0.087 0.000 2.217 23 L HA -0.093 4.246 4.340 -0.001 0.000 0.211 23 L C 2.167 179.142 176.870 0.175 0.000 1.107 23 L CA 0.439 55.359 54.840 0.134 0.000 0.783 23 L CB -0.398 41.793 42.059 0.220 0.000 0.919 23 L HN 0.258 nan 8.230 nan 0.000 0.442 24 L N 0.400 121.746 121.223 0.205 0.000 2.187 24 L HA -0.232 4.108 4.340 -0.001 0.000 0.213 24 L C 2.470 179.449 176.870 0.181 0.000 1.100 24 L CA 1.706 56.676 54.840 0.217 0.000 0.765 24 L CB -0.533 41.673 42.059 0.244 0.000 0.904 24 L HN 0.120 nan 8.230 nan 0.000 0.437 25 K N -0.527 119.960 120.400 0.146 0.000 2.283 25 K HA -0.111 4.209 4.320 -0.001 0.000 0.202 25 K C 0.588 177.237 176.600 0.081 0.000 1.048 25 K CA 0.971 57.324 56.287 0.111 0.000 0.948 25 K CB 0.152 32.704 32.500 0.087 0.000 0.742 25 K HN 0.345 nan 8.250 nan 0.000 0.458 26 E N 1.311 121.560 120.200 0.082 0.000 2.370 26 E HA -0.015 4.334 4.350 -0.001 0.000 0.194 26 E C -0.765 175.898 176.600 0.104 0.000 1.057 26 E CA -0.080 56.357 56.400 0.061 0.000 1.011 26 E CB -0.102 29.611 29.700 0.021 0.000 1.132 26 E HN 0.294 nan 8.360 nan 0.000 0.450 27 R N -0.764 119.816 120.500 0.134 0.000 3.038 27 R HA -0.145 4.194 4.340 -0.001 0.000 0.242 27 R C -0.678 175.767 176.300 0.242 0.000 0.866 27 R CA 0.189 56.393 56.100 0.174 0.000 0.601 27 R CB -2.660 27.733 30.300 0.155 0.000 1.107 27 R HN -0.077 nan 8.270 nan 0.000 0.492 28 V N 3.381 123.414 119.914 0.198 0.000 2.483 28 V HA 0.527 4.647 4.120 -0.001 0.000 0.297 28 V C 0.519 176.699 176.094 0.145 0.000 1.027 28 V CA -0.773 61.627 62.300 0.166 0.000 0.855 28 V CB 1.921 33.789 31.823 0.076 0.000 0.995 28 V HN 0.360 nan 8.190 nan 0.000 0.424 29 I N 4.128 124.747 120.570 0.083 0.000 2.562 29 I HA 0.556 4.725 4.170 -0.001 0.000 0.301 29 I C -1.022 175.071 176.117 -0.041 0.000 1.003 29 I CA -0.509 60.865 61.300 0.123 0.000 1.127 29 I CB 2.029 40.102 38.000 0.121 0.000 1.304 29 I HN 0.413 nan 8.210 nan 0.000 0.446 30 F N 5.073 125.092 119.950 0.114 0.000 2.449 30 F HA 0.455 4.982 4.527 -0.000 0.000 0.342 30 F C -0.199 175.629 175.800 0.048 0.000 1.127 30 F CA -0.556 57.504 58.000 0.100 0.000 0.975 30 F CB 1.589 40.611 39.000 0.036 0.000 1.146 30 F HN 0.216 nan 8.300 nan 0.000 0.444 31 L N 4.064 125.409 121.223 0.204 0.000 2.262 31 L HA 0.578 4.917 4.340 -0.001 0.000 0.288 31 L C -0.820 176.138 176.870 0.147 0.000 1.035 31 L CA 0.189 55.113 54.840 0.139 0.000 0.820 31 L CB 0.662 42.785 42.059 0.105 0.000 1.204 31 L HN 0.615 nan 8.230 nan 0.000 0.424 32 T N 3.718 118.338 114.554 0.111 0.000 2.881 32 T HA 0.709 5.059 4.350 -0.001 0.000 0.290 32 T C 0.108 174.847 174.700 0.065 0.000 1.000 32 T CA 0.185 62.345 62.100 0.100 0.000 0.978 32 T CB 1.674 70.595 68.868 0.088 0.000 0.997 32 T HN 1.044 nan 8.240 nan 0.000 0.443 33 G N 2.637 111.477 108.800 0.067 0.000 2.645 33 G HA2 -0.177 3.783 3.960 -0.001 0.000 0.246 33 G HA3 -0.177 3.783 3.960 -0.001 0.000 0.246 33 G C -0.192 174.736 174.900 0.047 0.000 1.322 33 G CA -0.326 44.805 45.100 0.052 0.000 0.898 33 G HN 0.883 nan 8.290 nan 0.000 0.573 34 Q N -1.236 118.586 119.800 0.038 0.000 2.431 34 Q HA 0.245 4.584 4.340 -0.001 0.000 0.349 34 Q C 0.912 176.934 176.000 0.036 0.000 1.119 34 Q CA 1.122 56.945 55.803 0.032 0.000 1.065 34 Q CB 0.512 29.266 28.738 0.027 0.000 1.149 34 Q HN 1.130 nan 8.270 nan 0.000 0.403 35 V N 4.404 124.338 119.914 0.033 0.000 2.966 35 V HA 0.110 4.229 4.120 -0.001 0.000 0.378 35 V C -0.196 175.918 176.094 0.033 0.000 1.279 35 V CA -0.222 62.100 62.300 0.037 0.000 1.439 35 V CB -1.021 30.825 31.823 0.037 0.000 1.451 35 V HN 0.800 nan 8.190 nan 0.000 0.570 36 E N -1.190 119.033 120.200 0.039 0.000 2.391 36 E HA 0.118 4.467 4.350 -0.001 0.000 0.255 36 E C 0.708 177.342 176.600 0.055 0.000 1.187 36 E CA -0.390 56.038 56.400 0.047 0.000 0.941 36 E CB 0.497 30.231 29.700 0.057 0.000 1.010 36 E HN 0.079 nan 8.360 nan 0.000 0.458 37 D N -0.408 120.027 120.400 0.059 0.000 2.133 37 D HA -0.223 4.417 4.640 -0.001 0.000 0.192 37 D C 1.580 177.853 176.300 -0.045 0.000 1.001 37 D CA 1.691 55.693 54.000 0.003 0.000 0.844 37 D CB -0.167 40.627 40.800 -0.010 0.000 0.944 37 D HN 0.516 nan 8.370 nan 0.000 0.447 38 H N -0.761 118.314 119.070 0.008 0.000 2.372 38 H HA -0.024 4.532 4.556 -0.000 0.000 0.301 38 H C 2.255 177.587 175.328 0.007 0.000 1.065 38 H CA 1.448 57.500 56.048 0.007 0.000 1.364 38 H CB -0.035 29.728 29.762 0.002 0.000 1.406 38 H HN 0.253 nan 8.280 nan 0.000 0.521 39 M N 0.433 120.101 119.600 0.113 0.000 2.213 39 M HA 0.071 4.550 4.480 -0.001 0.000 0.263 39 M C 2.468 178.794 176.300 0.044 0.000 1.062 39 M CA 1.781 57.117 55.300 0.061 0.000 1.105 39 M CB -0.485 32.143 32.600 0.047 0.000 1.385 39 M HN 0.040 nan 8.290 nan 0.000 0.417 40 A N 0.735 123.577 122.820 0.037 0.000 1.933 40 A HA -0.159 4.160 4.320 -0.001 0.000 0.218 40 A C 2.240 179.833 177.584 0.015 0.000 1.175 40 A CA 2.036 54.090 52.037 0.029 0.000 0.628 40 A CB -1.112 17.902 19.000 0.023 0.000 0.814 40 A HN 0.646 nan 8.150 nan 0.000 0.444 41 N N 0.133 118.823 118.700 -0.016 0.000 2.188 41 N HA -0.065 4.674 4.740 -0.001 0.000 0.184 41 N C 1.574 177.089 175.510 0.008 0.000 1.018 41 N CA 1.295 54.329 53.050 -0.028 0.000 0.858 41 N CB -0.429 38.003 38.487 -0.092 0.000 0.989 41 N HN 0.495 nan 8.380 nan 0.000 0.426 42 L N 0.094 121.330 121.223 0.022 0.000 2.046 42 L HA -0.144 4.196 4.340 -0.001 0.000 0.208 42 L C 1.925 178.823 176.870 0.047 0.000 1.077 42 L CA 0.597 55.456 54.840 0.032 0.000 0.747 42 L CB -0.296 41.779 42.059 0.027 0.000 0.896 42 L HN 0.170 nan 8.230 nan 0.000 0.432 43 I N -0.787 119.814 120.570 0.051 0.000 2.179 43 I HA -0.232 3.937 4.170 -0.001 0.000 0.242 43 I C 2.580 178.740 176.117 0.071 0.000 1.088 43 I CA 1.311 62.652 61.300 0.067 0.000 1.357 43 I CB -1.331 36.709 38.000 0.067 0.000 1.051 43 I HN 0.039 nan 8.210 nan 0.000 0.409 44 V N 1.489 121.439 119.914 0.060 0.000 2.343 44 V HA -0.249 3.870 4.120 -0.001 0.000 0.247 44 V C 2.853 178.994 176.094 0.079 0.000 1.051 44 V CA 1.764 64.102 62.300 0.064 0.000 1.036 44 V CB -1.204 30.647 31.823 0.046 0.000 0.654 44 V HN 0.470 nan 8.190 nan 0.000 0.451 45 A N -0.741 122.120 122.820 0.068 0.000 1.933 45 A HA -0.298 4.022 4.320 -0.001 0.000 0.218 45 A C 2.178 179.840 177.584 0.130 0.000 1.175 45 A CA 2.040 54.124 52.037 0.079 0.000 0.628 45 A CB -0.432 18.594 19.000 0.043 0.000 0.814 45 A HN 0.645 nan 8.150 nan 0.000 0.444 46 Q N -1.026 118.853 119.800 0.132 0.000 2.083 46 Q HA -0.047 4.292 4.340 -0.001 0.000 0.198 46 Q C 2.225 178.351 176.000 0.209 0.000 0.969 46 Q CA 1.523 57.446 55.803 0.200 0.000 0.838 46 Q CB -0.265 28.573 28.738 0.166 0.000 0.900 46 Q HN 0.694 nan 8.270 nan 0.000 0.436 47 M N 0.240 119.922 119.600 0.137 0.000 2.108 47 M HA -0.195 4.284 4.480 -0.001 0.000 0.261 47 M C 2.086 178.447 176.300 0.101 0.000 1.066 47 M CA 1.449 56.808 55.300 0.098 0.000 1.107 47 M CB -0.294 32.351 32.600 0.074 0.000 1.356 47 M HN 0.225 nan 8.290 nan 0.000 0.406 48 L N -1.053 120.251 121.223 0.134 0.000 2.141 48 L HA -0.197 4.143 4.340 -0.001 0.000 0.209 48 L C 2.411 179.375 176.870 0.157 0.000 1.094 48 L CA 0.918 55.842 54.840 0.141 0.000 0.763 48 L CB -0.552 41.596 42.059 0.148 0.000 0.908 48 L HN 0.218 nan 8.230 nan 0.000 0.437 49 F N 0.486 120.463 119.950 0.045 0.000 2.128 49 F HA -0.142 4.384 4.527 -0.001 0.000 0.295 49 F C 2.092 177.913 175.800 0.035 0.000 1.100 49 F CA 1.370 59.394 58.000 0.040 0.000 1.260 49 F CB -0.282 38.743 39.000 0.043 0.000 1.009 49 F HN -0.149 nan 8.300 nan 0.000 0.476 50 L N 0.294 121.422 121.223 -0.158 0.000 2.079 50 L HA -0.219 4.121 4.340 -0.001 0.000 0.210 50 L C 2.550 179.294 176.870 -0.209 0.000 1.081 50 L CA 1.878 56.565 54.840 -0.255 0.000 0.752 50 L CB -0.894 41.135 42.059 -0.051 0.000 0.896 50 L HN 0.264 nan 8.230 nan 0.000 0.433 51 E N 0.436 120.567 120.200 -0.115 0.000 2.038 51 E HA -0.295 4.054 4.350 -0.001 0.000 0.195 51 E C 2.247 178.775 176.600 -0.120 0.000 1.000 51 E CA 1.426 57.767 56.400 -0.100 0.000 0.803 51 E CB -0.069 29.594 29.700 -0.061 0.000 0.750 51 E HN 0.463 nan 8.360 nan 0.000 0.448 52 A N 1.121 123.871 122.820 -0.116 0.000 1.940 52 A HA -0.220 4.100 4.320 -0.001 0.000 0.219 52 A C 2.012 179.502 177.584 -0.157 0.000 1.176 52 A CA 1.638 53.617 52.037 -0.097 0.000 0.631 52 A CB -0.457 18.529 19.000 -0.024 0.000 0.814 52 A HN 0.268 nan 8.150 nan 0.000 0.446 53 E N -0.562 119.454 120.200 -0.307 0.000 2.072 53 E HA -0.057 4.293 4.350 -0.001 0.000 0.190 53 E C 0.446 176.948 176.600 -0.163 0.000 0.982 53 E CA 0.731 56.960 56.400 -0.285 0.000 0.803 53 E CB -0.075 29.340 29.700 -0.476 0.000 0.755 53 E HN 0.734 nan 8.360 nan 0.000 0.453 54 N N -0.405 118.205 118.700 -0.151 0.000 2.699 54 N HA 0.065 4.804 4.740 -0.001 0.000 0.271 54 N C -2.539 172.917 175.510 -0.090 0.000 1.216 54 N CA -0.903 52.090 53.050 -0.096 0.000 0.844 54 N CB 1.749 40.192 38.487 -0.074 0.000 1.462 54 N HN -0.237 nan 8.380 nan 0.000 0.555 55 P HA 0.003 nan 4.420 nan 0.000 0.242 55 P C 0.203 177.455 177.300 -0.081 0.000 1.197 55 P CA 0.755 63.802 63.100 -0.088 0.000 0.765 55 P CB 0.535 32.184 31.700 -0.084 0.000 0.936 56 E N 0.168 120.329 120.200 -0.065 0.000 2.162 56 E HA 0.085 4.434 4.350 -0.001 0.000 0.193 56 E C 0.700 177.270 176.600 -0.050 0.000 0.953 56 E CA 0.331 56.698 56.400 -0.054 0.000 0.849 56 E CB 0.134 29.810 29.700 -0.040 0.000 0.810 56 E HN 0.336 nan 8.360 nan 0.000 0.470 57 K N 1.837 122.212 120.400 -0.042 0.000 2.202 57 K HA 0.098 4.418 4.320 -0.001 0.000 0.264 57 K C -0.440 176.132 176.600 -0.046 0.000 1.010 57 K CA -0.360 55.914 56.287 -0.022 0.000 0.940 57 K CB 0.551 33.054 32.500 0.005 0.000 0.983 57 K HN -0.118 nan 8.250 nan 0.000 0.475 58 D N 1.698 122.068 120.400 -0.051 0.000 2.389 58 D HA 0.140 4.780 4.640 -0.001 0.000 0.247 58 D C 0.085 176.240 176.300 -0.242 0.000 1.128 58 D CA 0.092 53.971 54.000 -0.203 0.000 0.884 58 D CB 0.551 41.148 40.800 -0.338 0.000 1.194 58 D HN 0.228 nan 8.370 nan 0.000 0.441 59 I N 1.837 122.228 120.570 -0.298 0.000 2.577 59 I HA 0.222 4.392 4.170 -0.001 0.000 0.300 59 I C -0.509 175.348 176.117 -0.434 0.000 0.990 59 I CA -0.727 60.459 61.300 -0.190 0.000 1.283 59 I CB 0.771 38.722 38.000 -0.083 0.000 1.411 59 I HN 0.237 nan 8.210 nan 0.000 0.515 60 Y N 5.218 125.523 120.300 0.008 0.000 2.363 60 Y HA 0.378 4.928 4.550 0.000 0.000 0.325 60 Y C -0.551 175.341 175.900 -0.013 0.000 0.984 60 Y CA -0.724 57.369 58.100 -0.012 0.000 1.248 60 Y CB 1.473 39.950 38.460 0.028 0.000 1.116 60 Y HN 0.290 nan 8.280 nan 0.000 0.470 61 L N 5.207 126.442 121.223 0.020 0.000 2.272 61 L HA 0.434 4.774 4.340 -0.001 0.000 0.284 61 L C -1.357 175.480 176.870 -0.055 0.000 1.045 61 L CA -0.913 53.930 54.840 0.006 0.000 0.842 61 L CB -0.427 41.626 42.059 -0.010 0.000 1.224 61 L HN 0.406 nan 8.230 nan 0.000 0.430 62 Y N 5.548 125.743 120.300 -0.174 0.000 2.393 62 Y HA 0.364 4.914 4.550 -0.000 0.000 0.338 62 Y C 0.385 176.276 175.900 -0.015 0.000 1.029 62 Y CA 0.108 58.128 58.100 -0.132 0.000 1.239 62 Y CB 0.617 38.884 38.460 -0.321 0.000 1.170 62 Y HN 0.401 nan 8.280 nan 0.000 0.515 63 I N 4.154 124.793 120.570 0.115 0.000 2.362 63 I HA 0.225 4.394 4.170 -0.001 0.000 0.289 63 I C -0.320 175.876 176.117 0.133 0.000 0.994 63 I CA -0.593 60.773 61.300 0.109 0.000 1.158 63 I CB 1.341 39.377 38.000 0.060 0.000 1.315 63 I HN 0.572 nan 8.210 nan 0.000 0.451 64 N N 4.487 123.272 118.700 0.143 0.000 2.716 64 N HA 0.184 4.923 4.740 -0.001 0.000 0.245 64 N C -1.538 174.036 175.510 0.107 0.000 1.495 64 N CA -0.088 53.041 53.050 0.132 0.000 0.759 64 N CB 1.092 39.675 38.487 0.160 0.000 1.261 64 N HN 0.525 nan 8.380 nan 0.000 0.515 65 S N 1.091 116.846 115.700 0.091 0.000 2.548 65 S HA 0.657 5.127 4.470 -0.001 0.000 0.286 65 S C -2.306 172.335 174.600 0.068 0.000 1.098 65 S CA -1.394 56.852 58.200 0.076 0.000 0.930 65 S CB 1.664 64.907 63.200 0.071 0.000 1.070 65 S HN 0.240 nan 8.310 nan 0.000 0.480 66 P HA 0.305 nan 4.420 nan 0.000 0.255 66 P C 0.762 178.075 177.300 0.021 0.000 1.248 66 P CA 0.732 63.865 63.100 0.054 0.000 0.807 66 P CB -0.207 31.528 31.700 0.058 0.000 1.150 67 G N -1.446 107.366 108.800 0.020 0.000 2.396 67 G HA2 0.329 4.288 3.960 -0.001 0.000 0.254 67 G HA3 0.329 4.288 3.960 -0.001 0.000 0.254 67 G C -0.385 174.516 174.900 0.001 0.000 1.248 67 G CA -0.377 44.721 45.100 -0.003 0.000 1.033 67 G HN 0.563 nan 8.290 nan 0.000 0.502 68 G N -2.635 106.155 108.800 -0.016 0.000 2.399 68 G HA2 0.571 4.530 3.960 -0.001 0.000 0.256 68 G HA3 0.571 4.530 3.960 -0.001 0.000 0.256 68 G C -0.581 174.305 174.900 -0.023 0.000 1.236 68 G CA 0.565 45.660 45.100 -0.009 0.000 0.914 68 G HN 1.782 nan 8.290 nan 0.000 0.482 69 V N 1.661 121.568 119.914 -0.011 0.000 2.740 69 V HA 0.159 4.279 4.120 -0.001 0.000 0.303 69 V C 1.804 177.876 176.094 -0.036 0.000 1.054 69 V CA 0.283 62.571 62.300 -0.020 0.000 1.106 69 V CB 1.092 32.912 31.823 -0.005 0.000 0.957 69 V HN 0.581 nan 8.190 nan 0.000 0.486 70 I N 2.846 123.381 120.570 -0.058 0.000 2.233 70 I HA -0.164 4.005 4.170 -0.001 0.000 0.243 70 I C 2.565 178.639 176.117 -0.071 0.000 1.093 70 I CA 1.707 62.950 61.300 -0.095 0.000 1.380 70 I CB -0.562 37.365 38.000 -0.120 0.000 1.067 70 I HN 0.952 nan 8.210 nan 0.000 0.413 71 T N 0.066 114.593 114.554 -0.045 0.000 2.720 71 T HA -0.177 4.173 4.350 -0.001 0.000 0.268 71 T C 2.057 176.752 174.700 -0.008 0.000 1.037 71 T CA 1.182 63.267 62.100 -0.026 0.000 1.144 71 T CB -0.673 68.184 68.868 -0.018 0.000 0.864 71 T HN 0.352 nan 8.240 nan 0.000 0.444 72 A N 2.148 124.965 122.820 -0.005 0.000 1.865 72 A HA 0.182 4.502 4.320 -0.001 0.000 0.217 72 A C 2.814 180.415 177.584 0.029 0.000 1.191 72 A CA 1.906 53.947 52.037 0.008 0.000 0.623 72 A CB -1.711 17.296 19.000 0.011 0.000 0.826 72 A HN 0.631 nan 8.150 nan 0.000 0.444 73 G N -1.151 107.665 108.800 0.027 0.000 2.442 73 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.219 73 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.219 73 G C 1.457 176.427 174.900 0.116 0.000 1.141 73 G CA 1.352 46.491 45.100 0.065 0.000 0.763 73 G HN 0.342 nan 8.290 nan 0.000 0.554 74 M N 1.905 121.546 119.600 0.068 0.000 2.319 74 M HA -0.030 4.449 4.480 -0.001 0.000 0.265 74 M C 2.910 179.310 176.300 0.167 0.000 1.068 74 M CA 1.428 56.803 55.300 0.126 0.000 1.118 74 M CB -0.904 31.712 32.600 0.027 0.000 1.395 74 M HN 0.432 nan 8.290 nan 0.000 0.435 75 S N 0.327 116.084 115.700 0.095 0.000 2.382 75 S HA -0.082 4.388 4.470 -0.001 0.000 0.228 75 S C 1.969 176.625 174.600 0.093 0.000 1.027 75 S CA 0.911 59.155 58.200 0.073 0.000 0.991 75 S CB -0.815 62.402 63.200 0.029 0.000 0.823 75 S HN 0.473 nan 8.310 nan 0.000 0.469 76 I N 0.259 120.897 120.570 0.112 0.000 2.202 76 I HA -0.131 4.039 4.170 -0.001 0.000 0.242 76 I C 2.542 178.743 176.117 0.141 0.000 1.091 76 I CA 1.794 63.162 61.300 0.113 0.000 1.368 76 I CB -0.577 37.492 38.000 0.114 0.000 1.058 76 I HN 0.274 nan 8.210 nan 0.000 0.410 77 Y N 2.187 122.550 120.300 0.105 0.000 2.081 77 Y HA -0.363 4.186 4.550 -0.003 0.000 0.280 77 Y C 2.220 178.185 175.900 0.108 0.000 1.163 77 Y CA 2.068 60.245 58.100 0.127 0.000 1.135 77 Y CB -0.370 38.250 38.460 0.266 0.000 0.970 77 Y HN 0.199 nan 8.280 nan 0.000 0.498 78 D N -0.995 119.498 120.400 0.154 0.000 2.219 78 D HA -0.132 4.508 4.640 -0.001 0.000 0.205 78 D C 2.104 178.428 176.300 0.040 0.000 0.970 78 D CA 1.715 55.752 54.000 0.062 0.000 0.851 78 D CB -0.333 40.542 40.800 0.125 0.000 0.943 78 D HN 0.417 nan 8.370 nan 0.000 0.488 79 T N 0.649 115.237 114.554 0.058 0.000 2.777 79 T HA -0.077 4.272 4.350 -0.001 0.000 0.266 79 T C 2.132 176.867 174.700 0.059 0.000 1.040 79 T CA 0.772 62.939 62.100 0.110 0.000 1.141 79 T CB -0.113 68.810 68.868 0.092 0.000 0.868 79 T HN 0.138 nan 8.240 nan 0.000 0.444 80 M N 0.922 120.500 119.600 -0.036 0.000 2.144 80 M HA -0.160 4.320 4.480 -0.001 0.000 0.260 80 M C 2.456 178.679 176.300 -0.128 0.000 1.067 80 M CA 1.400 56.640 55.300 -0.100 0.000 1.095 80 M CB -0.305 32.199 32.600 -0.161 0.000 1.365 80 M HN 0.130 nan 8.290 nan 0.000 0.406 81 Q N -0.842 118.862 119.800 -0.159 0.000 2.123 81 Q HA -0.014 4.326 4.340 -0.001 0.000 0.196 81 Q C 1.933 177.925 176.000 -0.013 0.000 0.958 81 Q CA 1.235 56.964 55.803 -0.122 0.000 0.841 81 Q CB -0.697 27.934 28.738 -0.180 0.000 0.915 81 Q HN 0.559 nan 8.270 nan 0.000 0.455 82 F N 2.652 122.551 119.950 -0.086 0.000 2.186 82 F HA 0.017 4.542 4.527 -0.003 0.000 0.299 82 F C 1.152 176.926 175.800 -0.044 0.000 1.090 82 F CA 0.061 58.031 58.000 -0.049 0.000 1.307 82 F CB -0.031 38.951 39.000 -0.030 0.000 1.019 82 F HN -0.007 nan 8.300 nan 0.000 0.489 83 I N -0.068 120.358 120.570 -0.240 0.000 2.696 83 I HA 0.083 4.252 4.170 -0.001 0.000 0.284 83 I C 1.224 177.172 176.117 -0.281 0.000 1.129 83 I CA -0.541 60.555 61.300 -0.340 0.000 1.410 83 I CB 0.977 38.914 38.000 -0.104 0.000 1.399 83 I HN 0.087 nan 8.210 nan 0.000 0.579 84 K N 3.554 123.787 120.400 -0.280 0.000 2.002 84 K HA 0.027 4.346 4.320 -0.001 0.000 0.209 84 K C -1.442 175.072 176.600 -0.143 0.000 1.048 84 K CA 0.905 57.073 56.287 -0.199 0.000 0.930 84 K CB -1.540 30.856 32.500 -0.172 0.000 0.714 84 K HN 0.574 nan 8.250 nan 0.000 0.438 85 P HA -0.080 nan 4.420 nan 0.000 0.266 85 P C -1.050 176.177 177.300 -0.121 0.000 1.186 85 P CA 0.486 63.517 63.100 -0.115 0.000 0.767 85 P CB 0.293 31.928 31.700 -0.107 0.000 0.820 86 D N 1.208 121.533 120.400 -0.125 0.000 2.383 86 D HA 0.098 4.737 4.640 -0.001 0.000 0.252 86 D C -0.209 175.984 176.300 -0.178 0.000 1.166 86 D CA 0.156 54.075 54.000 -0.135 0.000 0.879 86 D CB 0.304 41.030 40.800 -0.124 0.000 1.164 86 D HN -0.057 nan 8.370 nan 0.000 0.462 87 V N 2.522 122.341 119.914 -0.158 0.000 2.368 87 V HA 0.114 4.234 4.120 -0.001 0.000 0.266 87 V C 0.612 176.600 176.094 -0.177 0.000 1.045 87 V CA -0.331 61.866 62.300 -0.170 0.000 0.899 87 V CB 1.240 32.992 31.823 -0.119 0.000 1.006 87 V HN 0.458 nan 8.190 nan 0.000 0.470 88 S N 4.433 119.983 115.700 -0.250 0.000 2.430 88 S HA 0.401 4.870 4.470 -0.001 0.000 0.289 88 S C 0.355 174.914 174.600 -0.068 0.000 1.143 88 S CA -0.582 57.531 58.200 -0.144 0.000 1.067 88 S CB 0.479 63.552 63.200 -0.211 0.000 0.964 88 S HN 0.957 nan 8.310 nan 0.000 0.485 89 T N 3.323 117.858 114.554 -0.032 0.000 2.806 89 T HA 0.665 5.014 4.350 -0.001 0.000 0.290 89 T C -0.386 174.311 174.700 -0.005 0.000 0.966 89 T CA -0.646 61.426 62.100 -0.047 0.000 1.060 89 T CB 0.336 69.165 68.868 -0.064 0.000 0.927 89 T HN 0.358 nan 8.240 nan 0.000 0.485 90 I N 2.908 123.388 120.570 -0.149 0.000 2.436 90 I HA 0.382 4.552 4.170 -0.001 0.000 0.289 90 I C -0.045 175.996 176.117 -0.127 0.000 1.010 90 I CA -0.671 60.518 61.300 -0.185 0.000 1.098 90 I CB 1.778 39.413 38.000 -0.609 0.000 1.266 90 I HN 0.882 nan 8.210 nan 0.000 0.434 91 C N 8.911 128.206 119.300 -0.009 0.000 2.273 91 C HA 0.793 5.252 4.460 -0.001 0.000 0.328 91 C C 0.085 175.121 174.990 0.077 0.000 1.275 91 C CA -0.697 58.346 59.018 0.041 0.000 1.704 91 C CB -0.620 27.149 27.740 0.048 0.000 2.326 91 C HN 0.802 nan 8.230 nan 0.000 0.517 92 M N 6.545 126.217 119.600 0.121 0.000 2.181 92 M HA 0.648 5.128 4.480 -0.001 0.000 0.323 92 M C 0.623 176.996 176.300 0.122 0.000 1.004 92 M CA 0.521 55.906 55.300 0.141 0.000 0.941 92 M CB 1.443 34.173 32.600 0.217 0.000 1.579 92 M HN 1.012 nan 8.290 nan 0.000 0.427 93 G N 3.399 112.257 108.800 0.097 0.000 5.356 93 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.309 93 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.309 93 G C -0.315 174.635 174.900 0.083 0.000 1.451 93 G CA 0.615 45.764 45.100 0.083 0.000 0.978 93 G HN 1.195 nan 8.290 nan 0.000 0.771 94 Q N -0.695 119.161 119.800 0.093 0.000 2.418 94 Q HA 0.757 5.097 4.340 -0.001 0.000 0.282 94 Q C -0.937 175.121 176.000 0.096 0.000 1.044 94 Q CA -0.440 55.424 55.803 0.103 0.000 0.813 94 Q CB 2.217 31.025 28.738 0.115 0.000 1.428 94 Q HN 1.910 nan 8.270 nan 0.000 0.402 95 A N 1.164 124.040 122.820 0.092 0.000 2.815 95 A HA 0.758 5.078 4.320 -0.001 0.000 0.318 95 A C -0.767 176.854 177.584 0.061 0.000 1.186 95 A CA -0.121 51.959 52.037 0.072 0.000 0.754 95 A CB 0.622 19.655 19.000 0.057 0.000 1.151 95 A HN 0.864 nan 8.150 nan 0.000 0.452 96 A N 1.625 124.480 122.820 0.059 0.000 2.279 96 A HA 0.805 5.125 4.320 -0.001 0.000 0.303 96 A C 1.369 178.942 177.584 -0.019 0.000 1.108 96 A CA 0.426 52.476 52.037 0.021 0.000 0.830 96 A CB 0.121 19.150 19.000 0.047 0.000 1.106 96 A HN 2.459 nan 8.150 nan 0.000 0.493 97 S N 1.173 116.822 115.700 -0.085 0.000 4.133 97 S HA -0.434 4.036 4.470 -0.001 0.000 0.538 97 S C 1.545 176.138 174.600 -0.012 0.000 1.028 97 S CA 2.790 60.927 58.200 -0.105 0.000 3.467 97 S CB -1.356 61.712 63.200 -0.220 0.000 2.265 97 S HN 1.783 nan 8.310 nan 0.000 0.494 98 M N 2.942 122.525 119.600 -0.029 0.000 2.192 98 M HA 0.020 4.500 4.480 -0.001 0.000 0.259 98 M C 2.137 178.508 176.300 0.118 0.000 1.071 98 M CA 2.563 57.879 55.300 0.028 0.000 1.082 98 M CB -1.544 31.046 32.600 -0.017 0.000 1.373 98 M HN 0.736 nan 8.290 nan 0.000 0.408 99 G N -1.165 107.679 108.800 0.073 0.000 2.421 99 G HA2 -0.088 3.871 3.960 -0.001 0.000 0.216 99 G HA3 -0.088 3.871 3.960 -0.001 0.000 0.216 99 G C 1.567 176.515 174.900 0.080 0.000 1.171 99 G CA 1.072 46.219 45.100 0.079 0.000 0.775 99 G HN 0.683 nan 8.290 nan 0.000 0.543 100 A N 0.482 123.343 122.820 0.068 0.000 1.883 100 A HA -0.011 4.308 4.320 -0.001 0.000 0.217 100 A C 2.191 179.818 177.584 0.071 0.000 1.186 100 A CA 1.722 53.790 52.037 0.052 0.000 0.624 100 A CB -0.658 18.359 19.000 0.029 0.000 0.822 100 A HN 0.420 nan 8.150 nan 0.000 0.444 101 F N 0.517 120.451 119.950 -0.027 0.000 2.091 101 F HA -0.204 4.322 4.527 -0.003 0.000 0.299 101 F C 1.939 177.730 175.800 -0.015 0.000 1.103 101 F CA 2.032 60.014 58.000 -0.029 0.000 1.228 101 F CB -0.313 38.656 39.000 -0.052 0.000 0.984 101 F HN 0.157 nan 8.300 nan 0.000 0.477 102 L N -0.510 120.795 121.223 0.136 0.000 2.046 102 L HA -0.211 4.128 4.340 -0.001 0.000 0.208 102 L C 2.417 179.244 176.870 -0.070 0.000 1.077 102 L CA 0.928 55.800 54.840 0.055 0.000 0.747 102 L CB -0.891 41.249 42.059 0.134 0.000 0.896 102 L HN 0.287 nan 8.230 nan 0.000 0.432 103 L N -0.490 120.707 121.223 -0.044 0.000 2.013 103 L HA -0.249 4.090 4.340 -0.001 0.000 0.212 103 L C 2.412 179.203 176.870 -0.132 0.000 1.073 103 L CA 2.344 57.146 54.840 -0.062 0.000 0.753 103 L CB -0.955 41.092 42.059 -0.022 0.000 0.890 103 L HN 0.178 nan 8.230 nan 0.000 0.432 104 T N -1.451 112.993 114.554 -0.184 0.000 3.148 104 T HA 0.146 4.496 4.350 -0.001 0.000 0.253 104 T C 1.411 175.815 174.700 -0.495 0.000 1.134 104 T CA 0.672 62.631 62.100 -0.234 0.000 1.051 104 T CB -0.261 68.518 68.868 -0.148 0.000 0.959 104 T HN 0.503 nan 8.240 nan 0.000 0.525 105 A N 0.097 122.570 122.820 -0.577 0.000 2.275 105 A HA 0.583 4.903 4.320 -0.001 0.000 0.212 105 A C 1.343 178.662 177.584 -0.442 0.000 1.201 105 A CA 0.112 51.663 52.037 -0.810 0.000 0.843 105 A CB -0.368 18.400 19.000 -0.387 0.000 0.873 105 A HN 0.533 nan 8.150 nan 0.000 0.492 106 G N -0.599 108.034 108.800 -0.279 0.000 2.606 106 G HA2 0.466 4.426 3.960 -0.001 0.000 0.252 106 G HA3 0.466 4.426 3.960 -0.001 0.000 0.252 106 G C 0.483 175.304 174.900 -0.132 0.000 1.206 106 G CA 0.050 45.044 45.100 -0.176 0.000 0.861 106 G HN 0.856 nan 8.290 nan 0.000 0.561 107 A N 0.764 123.519 122.820 -0.108 0.000 2.587 107 A HA 0.194 4.513 4.320 -0.001 0.000 0.235 107 A C 0.838 178.376 177.584 -0.077 0.000 1.044 107 A CA 0.404 52.394 52.037 -0.078 0.000 0.754 107 A CB -0.017 18.933 19.000 -0.084 0.000 0.968 107 A HN 0.644 nan 8.150 nan 0.000 0.509 108 K N 1.210 121.582 120.400 -0.048 0.000 2.448 108 K HA 0.312 4.631 4.320 -0.001 0.000 0.278 108 K C 1.282 177.832 176.600 -0.083 0.000 1.009 108 K CA 1.141 57.394 56.287 -0.057 0.000 0.995 108 K CB 0.223 32.704 32.500 -0.032 0.000 0.917 108 K HN 1.489 nan 8.250 nan 0.000 0.481 109 G N 2.581 111.305 108.800 -0.127 0.000 2.148 109 G HA2 -0.307 3.652 3.960 -0.001 0.000 0.254 109 G HA3 -0.307 3.652 3.960 -0.001 0.000 0.254 109 G C 0.167 174.957 174.900 -0.182 0.000 0.981 109 G CA 0.346 45.360 45.100 -0.144 0.000 0.670 109 G HN 0.639 nan 8.290 nan 0.000 0.528 110 K N -0.339 119.927 120.400 -0.223 0.000 2.860 110 K HA 0.211 4.530 4.320 -0.001 0.000 0.204 110 K C 0.385 176.813 176.600 -0.288 0.000 1.127 110 K CA -0.444 55.758 56.287 -0.141 0.000 1.050 110 K CB 1.029 33.547 32.500 0.030 0.000 0.745 110 K HN 0.266 nan 8.250 nan 0.000 0.459 111 R N 0.672 120.795 120.500 -0.628 0.000 2.343 111 R HA 0.479 4.819 4.340 -0.001 0.000 0.320 111 R C -0.931 174.981 176.300 -0.646 0.000 0.956 111 R CA -0.412 55.438 56.100 -0.418 0.000 0.836 111 R CB 0.855 31.005 30.300 -0.251 0.000 1.151 111 R HN -0.086 nan 8.270 nan 0.000 0.450 112 F N 0.519 120.435 119.950 -0.055 0.000 2.611 112 F HA 0.586 5.112 4.527 -0.000 0.000 0.324 112 F C -0.137 175.639 175.800 -0.039 0.000 1.061 112 F CA -0.810 57.165 58.000 -0.041 0.000 0.954 112 F CB 1.859 40.830 39.000 -0.050 0.000 1.301 112 F HN 0.317 nan 8.300 nan 0.000 0.482 113 C N 2.326 121.745 119.300 0.199 0.000 2.686 113 C HA 0.619 5.079 4.460 -0.001 0.000 0.318 113 C C -0.932 174.125 174.990 0.111 0.000 1.160 113 C CA -0.870 58.217 59.018 0.115 0.000 1.396 113 C CB 1.385 29.173 27.740 0.080 0.000 1.924 113 C HN 0.416 nan 8.230 nan 0.000 0.471 114 L N 4.566 125.840 121.223 0.085 0.000 2.418 114 L HA 0.327 4.666 4.340 -0.001 0.000 0.265 114 L C -0.944 175.968 176.870 0.070 0.000 1.143 114 L CA -1.872 53.012 54.840 0.073 0.000 0.809 114 L CB 0.008 42.108 42.059 0.069 0.000 1.124 114 L HN 0.399 nan 8.230 nan 0.000 0.456 115 P HA -0.217 nan 4.420 nan 0.000 0.218 115 P C 0.463 177.795 177.300 0.055 0.000 1.165 115 P CA 1.655 64.793 63.100 0.063 0.000 0.922 115 P CB 0.197 31.934 31.700 0.063 0.000 0.794 116 N N -0.644 118.086 118.700 0.050 0.000 2.295 116 N HA 0.044 4.783 4.740 -0.001 0.000 0.221 116 N C 0.133 175.671 175.510 0.047 0.000 1.129 116 N CA 0.140 53.216 53.050 0.042 0.000 0.836 116 N CB -0.188 38.319 38.487 0.034 0.000 1.040 116 N HN 0.255 nan 8.380 nan 0.000 0.494 117 S N 0.638 116.372 115.700 0.058 0.000 2.592 117 S HA 0.363 4.832 4.470 -0.001 0.000 0.271 117 S C 0.378 175.019 174.600 0.068 0.000 1.326 117 S CA -0.482 57.757 58.200 0.066 0.000 1.024 117 S CB 1.683 64.926 63.200 0.072 0.000 0.921 117 S HN 0.094 nan 8.310 nan 0.000 0.527 118 R N 1.385 121.936 120.500 0.084 0.000 2.576 118 R HA 0.355 4.695 4.340 -0.001 0.000 0.283 118 R C -1.086 175.310 176.300 0.160 0.000 1.493 118 R CA -0.444 55.726 56.100 0.116 0.000 1.170 118 R CB 1.424 31.782 30.300 0.097 0.000 1.189 118 R HN 0.599 nan 8.270 nan 0.000 0.542 119 V N 3.933 123.916 119.914 0.115 0.000 2.775 119 V HA 0.392 4.511 4.120 -0.001 0.000 0.299 119 V C 0.204 176.339 176.094 0.069 0.000 1.062 119 V CA 0.144 62.491 62.300 0.078 0.000 1.063 119 V CB 1.355 33.192 31.823 0.024 0.000 0.994 119 V HN 0.654 nan 8.190 nan 0.000 0.483 120 M N 6.294 125.888 119.600 -0.009 0.000 2.593 120 M HA 0.601 5.080 4.480 -0.001 0.000 0.290 120 M C -1.884 174.320 176.300 -0.159 0.000 1.244 120 M CA -0.739 54.445 55.300 -0.193 0.000 0.857 120 M CB 2.336 34.705 32.600 -0.385 0.000 1.738 120 M HN 0.554 nan 8.290 nan 0.000 0.461 121 I N 3.944 124.401 120.570 -0.189 0.000 2.500 121 I HA 0.482 4.652 4.170 -0.001 0.000 0.286 121 I C -1.097 175.008 176.117 -0.019 0.000 1.063 121 I CA -0.502 60.737 61.300 -0.102 0.000 1.062 121 I CB 1.650 39.590 38.000 -0.101 0.000 1.223 121 I HN 0.725 nan 8.210 nan 0.000 0.435 122 H N 5.396 124.398 119.070 -0.113 0.000 2.929 122 H HA 0.383 4.938 4.556 -0.001 0.000 0.268 122 H C -2.367 172.920 175.328 -0.067 0.000 1.333 122 H CA -0.796 55.198 56.048 -0.090 0.000 1.422 122 H CB 1.336 31.033 29.762 -0.109 0.000 1.897 122 H HN 0.633 nan 8.280 nan 0.000 0.491 139 C N 1.232 120.589 119.300 0.095 0.000 2.442 139 C HA -0.104 4.355 4.460 -0.001 0.000 0.279 139 C C 2.878 177.882 174.990 0.022 0.000 1.237 139 C CA 1.458 60.505 59.018 0.048 0.000 1.722 139 C CB -0.855 26.905 27.740 0.033 0.000 2.056 139 C HN 0.497 nan 8.230 nan 0.000 0.469 140 R N 1.127 121.633 120.500 0.010 0.000 2.115 140 R HA -0.249 4.090 4.340 -0.001 0.000 0.239 140 R C 2.150 178.444 176.300 -0.010 0.000 1.133 140 R CA 2.547 58.645 56.100 -0.004 0.000 0.935 140 R CB -0.544 29.748 30.300 -0.013 0.000 0.853 140 R HN 0.557 nan 8.270 nan 0.000 0.433 141 E N 0.496 120.686 120.200 -0.016 0.000 2.110 141 E HA -0.186 4.163 4.350 -0.001 0.000 0.193 141 E C 1.762 178.355 176.600 -0.012 0.000 0.988 141 E CA 1.244 57.631 56.400 -0.022 0.000 0.804 141 E CB -0.370 29.306 29.700 -0.041 0.000 0.745 141 E HN 0.406 nan 8.360 nan 0.000 0.458 142 I N 0.086 120.659 120.570 0.004 0.000 2.252 142 I HA -0.162 4.007 4.170 -0.001 0.000 0.245 142 I C 1.905 178.014 176.117 -0.012 0.000 1.102 142 I CA 1.262 62.562 61.300 0.000 0.000 1.385 142 I CB -0.235 37.774 38.000 0.015 0.000 1.064 142 I HN 0.221 nan 8.210 nan 0.000 0.414 143 L N -0.073 121.146 121.223 -0.008 0.000 2.109 143 L HA -0.158 4.181 4.340 -0.001 0.000 0.207 143 L C 2.504 179.364 176.870 -0.017 0.000 1.086 143 L CA 1.073 55.907 54.840 -0.011 0.000 0.760 143 L CB -0.809 41.247 42.059 -0.005 0.000 0.910 143 L HN 0.150 nan 8.230 nan 0.000 0.437 144 K N -0.024 120.365 120.400 -0.018 0.000 2.063 144 K HA -0.138 4.182 4.320 -0.001 0.000 0.208 144 K C 2.074 178.655 176.600 -0.032 0.000 1.048 144 K CA 1.312 57.586 56.287 -0.022 0.000 0.928 144 K CB -0.304 32.183 32.500 -0.022 0.000 0.713 144 K HN 0.151 nan 8.250 nan 0.000 0.442 145 V N 1.903 121.794 119.914 -0.039 0.000 2.270 145 V HA -0.230 3.889 4.120 -0.001 0.000 0.245 145 V C 2.407 178.456 176.094 -0.074 0.000 1.043 145 V CA 1.561 63.824 62.300 -0.061 0.000 1.014 145 V CB -0.485 31.299 31.823 -0.066 0.000 0.645 145 V HN 0.328 nan 8.190 nan 0.000 0.447 146 K N 0.273 120.637 120.400 -0.060 0.000 2.144 146 K HA -0.247 4.073 4.320 -0.001 0.000 0.209 146 K C 2.035 178.609 176.600 -0.043 0.000 1.047 146 K CA 1.852 58.106 56.287 -0.056 0.000 0.927 146 K CB -0.714 31.766 32.500 -0.034 0.000 0.716 146 K HN 0.540 nan 8.250 nan 0.000 0.454 147 G N 0.896 109.677 108.800 -0.033 0.000 2.639 147 G HA2 -0.315 3.644 3.960 -0.001 0.000 0.216 147 G HA3 -0.315 3.644 3.960 -0.001 0.000 0.216 147 G C 1.517 176.405 174.900 -0.021 0.000 1.267 147 G CA 1.094 46.181 45.100 -0.021 0.000 0.801 147 G HN 0.353 nan 8.290 nan 0.000 0.592 148 R N -0.820 119.662 120.500 -0.030 0.000 2.152 148 R HA -0.002 4.337 4.340 -0.001 0.000 0.232 148 R C 2.741 179.023 176.300 -0.030 0.000 1.117 148 R CA 0.986 57.073 56.100 -0.022 0.000 0.981 148 R CB -0.193 30.092 30.300 -0.025 0.000 0.870 148 R HN 0.246 nan 8.270 nan 0.000 0.451 149 M N 0.706 120.253 119.600 -0.088 0.000 2.080 149 M HA -0.195 4.284 4.480 -0.001 0.000 0.260 149 M C 1.604 177.916 176.300 0.020 0.000 1.068 149 M CA 1.670 56.882 55.300 -0.147 0.000 1.109 149 M CB -1.111 31.352 32.600 -0.228 0.000 1.342 149 M HN 0.158 nan 8.290 nan 0.000 0.405 150 N N 0.345 119.057 118.700 0.021 0.000 2.142 150 N HA -0.134 4.605 4.740 -0.001 0.000 0.186 150 N C 1.651 177.209 175.510 0.079 0.000 1.023 150 N CA 1.203 54.290 53.050 0.062 0.000 0.852 150 N CB -0.339 38.170 38.487 0.035 0.000 0.998 150 N HN 0.505 nan 8.380 nan 0.000 0.424 151 E N 0.667 120.899 120.200 0.054 0.000 2.077 151 E HA -0.070 4.280 4.350 -0.001 0.000 0.193 151 E C 2.019 178.657 176.600 0.064 0.000 0.989 151 E CA 0.638 57.064 56.400 0.044 0.000 0.800 151 E CB -0.121 29.594 29.700 0.025 0.000 0.746 151 E HN 0.270 nan 8.360 nan 0.000 0.452 152 L N 0.022 121.314 121.223 0.114 0.000 2.141 152 L HA -0.146 4.193 4.340 -0.001 0.000 0.209 152 L C 2.519 179.509 176.870 0.201 0.000 1.094 152 L CA 0.665 55.600 54.840 0.158 0.000 0.763 152 L CB -0.167 42.027 42.059 0.225 0.000 0.908 152 L HN 0.205 nan 8.230 nan 0.000 0.437 153 M N -0.249 119.502 119.600 0.251 0.000 2.132 153 M HA -0.124 4.355 4.480 -0.001 0.000 0.263 153 M C 2.299 178.681 176.300 0.136 0.000 1.065 153 M CA 1.961 57.388 55.300 0.211 0.000 1.122 153 M CB -0.241 32.512 32.600 0.255 0.000 1.365 153 M HN 0.187 nan 8.290 nan 0.000 0.411 154 A N -0.071 122.803 122.820 0.091 0.000 1.877 154 A HA -0.157 4.162 4.320 -0.001 0.000 0.216 154 A C 2.206 179.788 177.584 -0.004 0.000 1.186 154 A CA 1.840 53.895 52.037 0.030 0.000 0.620 154 A CB -1.279 17.730 19.000 0.015 0.000 0.822 154 A HN 0.627 nan 8.150 nan 0.000 0.443 155 L N -1.714 119.496 121.223 -0.021 0.000 2.191 155 L HA -0.178 4.161 4.340 -0.001 0.000 0.212 155 L C 2.330 179.106 176.870 -0.156 0.000 1.103 155 L CA 1.575 56.355 54.840 -0.099 0.000 0.769 155 L CB -0.283 41.693 42.059 -0.138 0.000 0.908 155 L HN 0.475 nan 8.230 nan 0.000 0.438 156 H N -1.222 117.838 119.070 -0.016 0.000 2.497 156 H HA 0.027 4.584 4.556 0.001 0.000 0.282 156 H C 2.192 177.495 175.328 -0.041 0.000 1.003 156 H CA 1.645 57.670 56.048 -0.038 0.000 1.307 156 H CB 0.111 29.827 29.762 -0.077 0.000 1.437 156 H HN 0.521 nan 8.280 nan 0.000 0.544 157 T N -3.264 111.336 114.554 0.077 0.000 2.939 157 T HA 0.172 4.522 4.350 -0.001 0.000 0.254 157 T C 1.837 176.503 174.700 -0.056 0.000 1.041 157 T CA 1.086 63.196 62.100 0.016 0.000 1.142 157 T CB 0.091 68.955 68.868 -0.007 0.000 0.874 157 T HN 0.403 nan 8.240 nan 0.000 0.452 158 G N 0.613 109.373 108.800 -0.067 0.000 2.179 158 G HA2 -0.177 3.783 3.960 -0.001 0.000 0.220 158 G HA3 -0.177 3.783 3.960 -0.001 0.000 0.220 158 G C 0.095 174.924 174.900 -0.117 0.000 0.990 158 G CA -0.116 44.933 45.100 -0.085 0.000 0.646 158 G HN 0.599 nan 8.290 nan 0.000 0.517 159 Q N 0.809 120.515 119.800 -0.157 0.000 2.407 159 Q HA 0.561 4.901 4.340 -0.001 0.000 0.214 159 Q C 0.953 176.899 176.000 -0.091 0.000 1.043 159 Q CA 0.530 56.224 55.803 -0.181 0.000 0.983 159 Q CB 1.213 29.779 28.738 -0.287 0.000 1.211 159 Q HN 0.768 nan 8.270 nan 0.000 0.564 160 S N -0.530 115.127 115.700 -0.072 0.000 2.687 160 S HA 0.206 4.675 4.470 -0.001 0.000 0.283 160 S C 0.918 175.511 174.600 -0.011 0.000 1.170 160 S CA -0.729 57.450 58.200 -0.035 0.000 1.008 160 S CB 0.791 63.973 63.200 -0.030 0.000 1.026 160 S HN 0.550 nan 8.310 nan 0.000 0.541 161 L N 1.277 122.499 121.223 -0.002 0.000 1.989 161 L HA -0.079 4.260 4.340 -0.001 0.000 0.211 161 L C 2.689 179.570 176.870 0.019 0.000 1.071 161 L CA 2.489 57.336 54.840 0.011 0.000 0.749 161 L CB -1.347 40.716 42.059 0.007 0.000 0.890 161 L HN 0.998 nan 8.230 nan 0.000 0.431 162 E N -0.825 119.383 120.200 0.013 0.000 2.208 162 E HA -0.285 4.065 4.350 -0.001 0.000 0.193 162 E C 1.971 178.588 176.600 0.028 0.000 0.988 162 E CA 1.123 57.534 56.400 0.018 0.000 0.828 162 E CB -0.583 29.124 29.700 0.012 0.000 0.763 162 E HN 0.623 nan 8.360 nan 0.000 0.478 163 Q N 0.974 120.788 119.800 0.023 0.000 2.135 163 Q HA -0.107 4.233 4.340 -0.001 0.000 0.204 163 Q C 2.106 178.157 176.000 0.086 0.000 0.981 163 Q CA 1.425 57.250 55.803 0.036 0.000 0.856 163 Q CB -0.271 28.464 28.738 -0.005 0.000 0.902 163 Q HN 0.333 nan 8.270 nan 0.000 0.425 164 I N 0.390 121.011 120.570 0.085 0.000 2.286 164 I HA -0.180 3.989 4.170 -0.001 0.000 0.245 164 I C 1.985 178.156 176.117 0.090 0.000 1.104 164 I CA 1.379 62.756 61.300 0.129 0.000 1.397 164 I CB -0.968 37.100 38.000 0.114 0.000 1.072 164 I HN 0.370 nan 8.210 nan 0.000 0.417 165 E N 0.378 120.613 120.200 0.058 0.000 2.110 165 E HA -0.211 4.138 4.350 -0.001 0.000 0.193 165 E C 2.307 178.929 176.600 0.037 0.000 0.988 165 E CA 1.011 57.435 56.400 0.039 0.000 0.804 165 E CB -0.022 29.694 29.700 0.026 0.000 0.745 165 E HN 0.412 nan 8.360 nan 0.000 0.458 166 R N 0.711 121.236 120.500 0.042 0.000 2.070 166 R HA -0.153 4.187 4.340 -0.001 0.000 0.232 166 R C 1.910 178.232 176.300 0.036 0.000 1.138 166 R CA 1.845 57.967 56.100 0.037 0.000 0.936 166 R CB -0.230 30.095 30.300 0.043 0.000 0.839 166 R HN 0.122 nan 8.270 nan 0.000 0.429 167 D N -0.759 119.676 120.400 0.058 0.000 2.144 167 D HA -0.129 4.511 4.640 -0.001 0.000 0.199 167 D C 1.783 178.090 176.300 0.011 0.000 0.984 167 D CA 1.302 55.324 54.000 0.036 0.000 0.834 167 D CB -0.271 40.570 40.800 0.068 0.000 0.955 167 D HN 0.116 nan 8.370 nan 0.000 0.465 168 T N -0.478 114.096 114.554 0.032 0.000 2.904 168 T HA -0.075 4.275 4.350 -0.001 0.000 0.267 168 T C 1.593 176.314 174.700 0.035 0.000 1.059 168 T CA 0.815 62.934 62.100 0.031 0.000 1.137 168 T CB -0.036 68.854 68.868 0.036 0.000 0.879 168 T HN 0.116 nan 8.240 nan 0.000 0.467 169 E N 0.308 120.521 120.200 0.022 0.000 2.204 169 E HA 0.010 4.360 4.350 -0.001 0.000 0.194 169 E C 1.069 177.661 176.600 -0.013 0.000 0.989 169 E CA 0.414 56.821 56.400 0.011 0.000 0.824 169 E CB 0.184 29.889 29.700 0.007 0.000 0.756 169 E HN 0.437 nan 8.360 nan 0.000 0.477 170 R N 0.894 121.383 120.500 -0.018 0.000 2.707 170 R HA 0.049 4.388 4.340 -0.001 0.000 0.270 170 R C -0.027 176.220 176.300 -0.089 0.000 1.083 170 R CA 0.087 56.160 56.100 -0.046 0.000 1.182 170 R CB 0.380 30.661 30.300 -0.032 0.000 1.084 170 R HN -0.108 nan 8.270 nan 0.000 0.528 171 D N 0.968 121.287 120.400 -0.135 0.000 2.749 171 D HA 0.150 4.790 4.640 -0.001 0.000 0.338 171 D C -0.901 175.269 176.300 -0.216 0.000 1.236 171 D CA -0.222 53.635 54.000 -0.238 0.000 0.845 171 D CB 0.205 40.804 40.800 -0.335 0.000 1.080 171 D HN 0.235 nan 8.370 nan 0.000 0.497 172 R N 0.987 121.358 120.500 -0.216 0.000 2.711 172 R HA 0.523 4.862 4.340 -0.001 0.000 0.284 172 R C -0.828 175.306 176.300 -0.277 0.000 0.968 172 R CA -0.605 55.410 56.100 -0.143 0.000 0.924 172 R CB 1.233 31.510 30.300 -0.039 0.000 1.162 172 R HN -0.058 nan 8.270 nan 0.000 0.465 173 F N 2.681 122.621 119.950 -0.016 0.000 2.397 173 F HA 0.394 4.921 4.527 0.000 0.000 0.331 173 F C -0.231 175.549 175.800 -0.033 0.000 1.090 173 F CA -0.747 57.243 58.000 -0.016 0.000 1.065 173 F CB 1.125 40.124 39.000 -0.001 0.000 1.184 173 F HN 0.169 nan 8.300 nan 0.000 0.499 174 L N 1.784 123.081 121.223 0.123 0.000 2.325 174 L HA 0.470 4.810 4.340 -0.001 0.000 0.278 174 L C 0.329 177.247 176.870 0.080 0.000 1.023 174 L CA -0.405 54.464 54.840 0.048 0.000 0.811 174 L CB 1.758 43.786 42.059 -0.051 0.000 1.249 174 L HN 0.731 nan 8.230 nan 0.000 0.431 175 S N 1.373 117.110 115.700 0.061 0.000 2.633 175 S HA 0.470 4.939 4.470 -0.001 0.000 0.257 175 S C 1.300 175.931 174.600 0.052 0.000 1.265 175 S CA 0.039 58.273 58.200 0.056 0.000 0.980 175 S CB 0.538 63.767 63.200 0.048 0.000 1.017 175 S HN 0.708 nan 8.310 nan 0.000 0.577 176 A N 1.599 124.451 122.820 0.052 0.000 1.835 176 A HA 0.081 4.401 4.320 -0.001 0.000 0.215 176 A C 0.029 177.644 177.584 0.051 0.000 1.199 176 A CA 1.438 53.507 52.037 0.054 0.000 0.615 176 A CB -2.162 16.873 19.000 0.058 0.000 0.838 176 A HN 0.800 nan 8.150 nan 0.000 0.444 177 P HA -0.119 nan 4.420 nan 0.000 0.223 177 P C 0.937 178.269 177.300 0.053 0.000 1.151 177 P CA 1.228 64.357 63.100 0.048 0.000 0.787 177 P CB -0.116 31.610 31.700 0.044 0.000 0.788 178 E N 0.172 120.404 120.200 0.053 0.000 2.106 178 E HA -0.087 4.262 4.350 -0.001 0.000 0.192 178 E C 2.183 178.831 176.600 0.080 0.000 0.984 178 E CA 1.077 57.515 56.400 0.062 0.000 0.806 178 E CB -0.393 29.333 29.700 0.044 0.000 0.750 178 E HN 0.189 nan 8.360 nan 0.000 0.458 179 A N 0.843 123.696 122.820 0.055 0.000 2.015 179 A HA -0.101 4.219 4.320 -0.001 0.000 0.219 179 A C 2.406 180.042 177.584 0.086 0.000 1.163 179 A CA 0.818 52.892 52.037 0.063 0.000 0.646 179 A CB -0.328 18.690 19.000 0.031 0.000 0.806 179 A HN 0.085 nan 8.150 nan 0.000 0.448 180 V N -0.143 119.807 119.914 0.061 0.000 2.270 180 V HA -0.247 3.873 4.120 -0.001 0.000 0.245 180 V C 2.494 178.618 176.094 0.050 0.000 1.043 180 V CA 2.222 64.545 62.300 0.038 0.000 1.014 180 V CB -0.742 31.097 31.823 0.027 0.000 0.645 180 V HN 0.773 nan 8.190 nan 0.000 0.447 181 E N -0.535 119.706 120.200 0.068 0.000 2.047 181 E HA -0.280 4.070 4.350 -0.001 0.000 0.191 181 E C 2.194 178.843 176.600 0.081 0.000 0.987 181 E CA 1.550 57.988 56.400 0.062 0.000 0.799 181 E CB -0.307 29.433 29.700 0.065 0.000 0.752 181 E HN 0.673 nan 8.360 nan 0.000 0.449 182 Y N -0.158 120.143 120.300 0.002 0.000 2.403 182 Y HA -0.122 4.428 4.550 -0.001 0.000 0.291 182 Y C 1.331 177.229 175.900 -0.003 0.000 1.143 182 Y CA 1.789 59.891 58.100 0.003 0.000 1.257 182 Y CB 0.126 38.591 38.460 0.008 0.000 0.984 182 Y HN 0.277 nan 8.280 nan 0.000 0.550 183 G N -0.885 107.987 108.800 0.120 0.000 2.159 183 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.227 183 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.227 183 G C 0.850 175.801 174.900 0.084 0.000 0.986 183 G CA 0.290 45.413 45.100 0.038 0.000 0.651 183 G HN 0.420 nan 8.290 nan 0.000 0.523 184 L N -0.293 121.032 121.223 0.169 0.000 2.027 184 L HA 0.186 4.526 4.340 -0.001 0.000 0.206 184 L C 1.796 178.668 176.870 0.003 0.000 1.074 184 L CA 2.010 56.909 54.840 0.099 0.000 0.745 184 L CB -0.395 41.719 42.059 0.092 0.000 0.898 184 L HN 0.533 nan 8.230 nan 0.000 0.433 185 V N -5.627 114.281 119.914 -0.009 0.000 3.155 185 V HA 0.412 4.531 4.120 -0.001 0.000 0.313 185 V C -0.546 175.486 176.094 -0.104 0.000 1.162 185 V CA -0.821 61.429 62.300 -0.082 0.000 1.048 185 V CB 1.875 33.657 31.823 -0.067 0.000 1.092 185 V HN -0.019 nan 8.190 nan 0.000 0.447 186 D N 0.289 120.562 120.400 -0.212 0.000 2.441 186 D HA 0.360 4.999 4.640 -0.001 0.000 0.210 186 D C 0.558 176.756 176.300 -0.170 0.000 1.102 186 D CA 0.897 54.774 54.000 -0.204 0.000 0.840 186 D CB 1.334 41.960 40.800 -0.290 0.000 0.990 186 D HN 0.687 nan 8.370 nan 0.000 0.505 187 S N -0.074 115.538 115.700 -0.147 0.000 2.611 187 S HA 0.410 4.880 4.470 -0.001 0.000 0.270 187 S C -2.211 172.468 174.600 0.131 0.000 1.131 187 S CA -0.766 57.448 58.200 0.024 0.000 0.826 187 S CB 0.888 64.166 63.200 0.129 0.000 1.095 187 S HN -0.108 nan 8.310 nan 0.000 0.461 188 I N 3.355 124.015 120.570 0.150 0.000 2.330 188 I HA 0.369 4.539 4.170 -0.001 0.000 0.289 188 I C -0.410 175.806 176.117 0.165 0.000 1.001 188 I CA -0.549 60.839 61.300 0.147 0.000 1.193 188 I CB 0.853 38.913 38.000 0.100 0.000 1.345 188 I HN 0.586 nan 8.210 nan 0.000 0.461 189 L N 6.794 128.113 121.223 0.159 0.000 2.401 189 L HA 0.128 4.468 4.340 -0.001 0.000 0.283 189 L C 1.617 178.526 176.870 0.065 0.000 1.151 189 L CA -0.085 54.799 54.840 0.074 0.000 0.942 189 L CB 0.102 42.145 42.059 -0.027 0.000 1.283 189 L HN 0.725 nan 8.230 nan 0.000 0.442 190 T N -2.005 112.608 114.554 0.099 0.000 2.983 190 T HA 0.083 4.433 4.350 -0.001 0.000 0.250 190 T C 0.672 175.456 174.700 0.141 0.000 1.037 190 T CA 0.438 62.623 62.100 0.141 0.000 1.142 190 T CB 0.096 69.083 68.868 0.198 0.000 0.876 190 T HN 0.430 nan 8.240 nan 0.000 0.455 191 H N -0.366 118.711 119.070 0.012 0.000 2.977 191 H HA 0.756 5.312 4.556 -0.001 0.000 0.350 191 H C -1.125 174.197 175.328 -0.010 0.000 1.238 191 H CA -1.027 55.023 56.048 0.003 0.000 1.124 191 H CB 1.544 31.310 29.762 0.006 0.000 1.866 191 H HN 0.056 nan 8.280 nan 0.000 0.550 192 R N 1.834 122.391 120.500 0.096 0.000 2.254 192 R HA 0.252 4.591 4.340 -0.001 0.000 0.318 192 R C -0.409 175.920 176.300 0.048 0.000 1.031 192 R CA -0.533 55.587 56.100 0.032 0.000 0.905 192 R CB -0.091 30.210 30.300 0.001 0.000 1.050 192 R HN 0.771 nan 8.270 nan 0.000 0.456 193 N N 0.000 118.714 118.700 0.024 0.000 1.763 193 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 193 N CA 0.000 53.063 53.050 0.022 0.000 0.885 193 N CB 0.000 38.501 38.487 0.023 0.000 1.341 193 N HN 0.000 nan 8.380 nan 0.000 0.667