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 2g0b_1_H DATA FIRST_RESID 4 DATA SEQUENCE RKVARILXAP NERDAARRIV RTTYEAQGYA IDESFATFLE GPSATTFGLF DATA SEQUENCE NXXVLYGTIS IINDGXQGLP MDSIYAVELA AWRGXXXKLA EVVQFAMDHT DATA SEQUENCE XXXXXXXXXX SPFEAASLFT MVLTYALETH IDYLCISINP KHDTFYSLLG DATA SEQUENCE FTQIGALKHY GTVNAPAIAR ALYVPEWRSQ TLLAQFM 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.341 176.300 0.068 0.000 0.893 4 R CA 0.000 56.123 56.100 0.037 0.000 0.921 4 R CB 0.000 30.316 30.300 0.027 0.000 0.687 5 K N 3.051 123.504 120.400 0.089 0.000 2.274 5 K HA 0.429 4.749 4.320 0.001 0.000 0.262 5 K C -0.451 176.242 176.600 0.156 0.000 0.961 5 K CA -0.808 55.568 56.287 0.148 0.000 0.833 5 K CB 2.799 35.386 32.500 0.145 0.000 1.102 5 K HN 0.122 nan 8.250 nan 0.000 0.436 6 V N 1.422 121.477 119.914 0.235 0.000 2.448 6 V HA 0.596 4.717 4.120 0.001 0.000 0.295 6 V C -0.309 175.977 176.094 0.320 0.000 1.025 6 V CA -1.039 61.404 62.300 0.238 0.000 0.859 6 V CB 1.544 33.483 31.823 0.193 0.000 0.988 6 V HN 0.843 nan 8.190 nan 0.000 0.431 7 A N 6.165 129.111 122.820 0.209 0.000 2.311 7 A HA 0.918 5.239 4.320 0.001 0.000 0.306 7 A C -0.164 177.539 177.584 0.199 0.000 1.189 7 A CA -0.705 51.441 52.037 0.181 0.000 0.791 7 A CB 0.934 19.971 19.000 0.060 0.000 1.172 7 A HN 1.015 nan 8.150 nan 0.000 0.481 8 R N 1.951 122.631 120.500 0.299 0.000 2.810 8 R HA 0.721 5.062 4.340 0.001 0.000 0.266 8 R C -1.128 175.393 176.300 0.368 0.000 1.061 8 R CA -0.991 55.280 56.100 0.286 0.000 0.943 8 R CB 0.757 31.178 30.300 0.202 0.000 1.237 8 R HN 0.421 nan 8.270 nan 0.000 0.459 9 I N 2.296 123.036 120.570 0.283 0.000 2.529 9 I HA 0.176 4.346 4.170 0.001 0.000 0.284 9 I C 0.363 176.520 176.117 0.066 0.000 1.082 9 I CA -0.506 60.862 61.300 0.113 0.000 1.406 9 I CB 0.299 38.319 38.000 0.033 0.000 1.405 9 I HN 0.392 nan 8.210 nan 0.000 0.548 13 P HA -0.140 nan 4.420 nan 0.000 0.215 13 P C 1.166 178.472 177.300 0.010 0.000 1.153 13 P CA 2.007 65.111 63.100 0.007 0.000 0.853 13 P CB 0.057 31.760 31.700 0.005 0.000 0.788 14 N N -0.326 118.383 118.700 0.016 0.000 2.331 14 N HA -0.131 4.610 4.740 0.001 0.000 0.180 14 N C 1.524 177.053 175.510 0.031 0.000 1.019 14 N CA 1.107 54.169 53.050 0.020 0.000 0.881 14 N CB -1.137 37.363 38.487 0.022 0.000 0.972 14 N HN 0.225 nan 8.380 nan 0.000 0.435 15 E N 0.193 120.420 120.200 0.044 0.000 2.107 15 E HA 0.078 4.428 4.350 0.001 0.000 0.191 15 E C 1.896 178.512 176.600 0.026 0.000 0.982 15 E CA 0.437 56.879 56.400 0.069 0.000 0.809 15 E CB 0.073 29.842 29.700 0.115 0.000 0.756 15 E HN 0.307 nan 8.360 nan 0.000 0.459 16 R N 0.582 121.087 120.500 0.009 0.000 2.115 16 R HA -0.099 4.241 4.340 0.001 0.000 0.226 16 R C 1.408 177.696 176.300 -0.021 0.000 1.100 16 R CA 1.082 57.173 56.100 -0.015 0.000 0.980 16 R CB 0.052 30.343 30.300 -0.015 0.000 0.875 16 R HN 0.157 nan 8.270 nan 0.000 0.445 17 D N 0.257 120.651 120.400 -0.011 0.000 2.194 17 D HA -0.045 4.596 4.640 0.001 0.000 0.204 17 D C 1.645 177.932 176.300 -0.023 0.000 0.964 17 D CA 0.996 54.987 54.000 -0.015 0.000 0.846 17 D CB 0.032 40.828 40.800 -0.006 0.000 0.962 17 D HN 0.184 nan 8.370 nan 0.000 0.490 18 A N 0.916 123.726 122.820 -0.016 0.000 1.968 18 A HA 0.074 4.394 4.320 0.001 0.000 0.217 18 A C 2.247 179.797 177.584 -0.056 0.000 1.169 18 A CA 1.628 53.651 52.037 -0.023 0.000 0.638 18 A CB -0.369 18.633 19.000 0.003 0.000 0.812 18 A HN 0.208 nan 8.150 nan 0.000 0.446 19 A N -0.767 122.012 122.820 -0.068 0.000 2.014 19 A HA -0.043 4.277 4.320 0.001 0.000 0.218 19 A C 2.210 179.725 177.584 -0.115 0.000 1.163 19 A CA 1.187 53.161 52.037 -0.105 0.000 0.652 19 A CB -0.394 18.547 19.000 -0.100 0.000 0.808 19 A HN 0.441 nan 8.150 nan 0.000 0.449 20 R N -0.626 119.820 120.500 -0.090 0.000 2.148 20 R HA 0.023 4.364 4.340 0.001 0.000 0.223 20 R C 2.241 178.477 176.300 -0.107 0.000 1.088 20 R CA 0.769 56.809 56.100 -0.100 0.000 0.985 20 R CB -0.166 30.098 30.300 -0.060 0.000 0.880 20 R HN 0.461 nan 8.270 nan 0.000 0.451 21 R N -0.007 120.443 120.500 -0.082 0.000 2.115 21 R HA -0.012 4.328 4.340 0.001 0.000 0.226 21 R C 2.205 178.452 176.300 -0.089 0.000 1.100 21 R CA 0.984 57.041 56.100 -0.071 0.000 0.980 21 R CB -0.098 30.174 30.300 -0.047 0.000 0.875 21 R HN 0.203 nan 8.270 nan 0.000 0.445 22 I N 0.016 120.521 120.570 -0.109 0.000 2.252 22 I HA -0.237 3.933 4.170 0.001 0.000 0.245 22 I C 2.166 178.183 176.117 -0.166 0.000 1.102 22 I CA 0.938 62.163 61.300 -0.123 0.000 1.385 22 I CB -0.114 37.799 38.000 -0.144 0.000 1.064 22 I HN -0.050 nan 8.210 nan 0.000 0.414 23 V N 0.586 120.355 119.914 -0.242 0.000 2.343 23 V HA -0.269 3.851 4.120 0.001 0.000 0.247 23 V C 2.582 178.425 176.094 -0.418 0.000 1.051 23 V CA 1.809 63.842 62.300 -0.444 0.000 1.036 23 V CB -0.698 30.801 31.823 -0.541 0.000 0.654 23 V HN 0.361 nan 8.190 nan 0.000 0.451 24 R N -0.499 119.866 120.500 -0.226 0.000 2.115 24 R HA -0.117 4.223 4.340 0.001 0.000 0.230 24 R C 2.334 178.621 176.300 -0.022 0.000 1.111 24 R CA 1.781 57.820 56.100 -0.102 0.000 0.976 24 R CB -0.244 30.018 30.300 -0.064 0.000 0.870 24 R HN 0.565 nan 8.270 nan 0.000 0.445 25 T N -0.765 113.768 114.554 -0.035 0.000 2.851 25 T HA -0.058 4.292 4.350 0.001 0.000 0.262 25 T C 1.709 176.427 174.700 0.030 0.000 1.043 25 T CA 1.519 63.617 62.100 -0.003 0.000 1.140 25 T CB -0.147 68.709 68.868 -0.019 0.000 0.872 25 T HN 0.229 nan 8.240 nan 0.000 0.446 26 T N 1.053 115.633 114.554 0.044 0.000 2.777 26 T HA -0.036 4.314 4.350 0.001 0.000 0.266 26 T C 1.618 176.432 174.700 0.190 0.000 1.040 26 T CA 0.895 63.053 62.100 0.097 0.000 1.141 26 T CB -0.361 68.563 68.868 0.093 0.000 0.868 26 T HN 0.311 nan 8.240 nan 0.000 0.444 27 Y N 1.618 121.920 120.300 0.003 0.000 2.242 27 Y HA 0.048 4.598 4.550 0.001 0.000 0.291 27 Y C 2.414 178.288 175.900 -0.043 0.000 1.137 27 Y CA 0.149 58.293 58.100 0.072 0.000 1.181 27 Y CB -0.513 38.047 38.460 0.168 0.000 0.989 27 Y HN 0.340 nan 8.280 nan 0.000 0.527 28 E N -0.657 119.620 120.200 0.128 0.000 2.208 28 E HA -0.090 4.261 4.350 0.001 0.000 0.193 28 E C 2.280 178.865 176.600 -0.025 0.000 0.988 28 E CA 0.736 57.163 56.400 0.046 0.000 0.828 28 E CB -0.089 29.637 29.700 0.044 0.000 0.763 28 E HN 0.384 nan 8.360 nan 0.000 0.478 29 A N 0.556 123.350 122.820 -0.043 0.000 1.968 29 A HA -0.133 4.188 4.320 0.001 0.000 0.217 29 A C 1.846 179.336 177.584 -0.157 0.000 1.169 29 A CA 0.935 52.930 52.037 -0.071 0.000 0.638 29 A CB -0.032 18.946 19.000 -0.037 0.000 0.812 29 A HN 0.129 nan 8.150 nan 0.000 0.446 30 Q N -1.680 117.937 119.800 -0.304 0.000 2.319 30 Q HA 0.276 4.616 4.340 0.001 0.000 0.202 30 Q C 0.876 176.550 176.000 -0.543 0.000 0.896 30 Q CA 0.305 55.792 55.803 -0.526 0.000 0.942 30 Q CB 0.357 28.530 28.738 -0.942 0.000 1.083 30 Q HN 0.826 nan 8.270 nan 0.000 0.510 31 G N 0.482 109.097 108.800 -0.308 0.000 2.137 31 G HA2 -0.297 3.663 3.960 0.001 0.000 0.237 31 G HA3 -0.297 3.663 3.960 0.001 0.000 0.237 31 G C -0.233 174.669 174.900 0.004 0.000 1.002 31 G CA -0.219 44.809 45.100 -0.120 0.000 0.702 31 G HN 0.397 nan 8.290 nan 0.000 0.515 32 Y N 0.218 120.504 120.300 -0.022 0.000 2.314 32 Y HA 0.472 5.022 4.550 0.001 0.000 0.334 32 Y C 1.005 176.929 175.900 0.040 0.000 1.266 32 Y CA -0.518 57.550 58.100 -0.054 0.000 1.391 32 Y CB 0.962 39.266 38.460 -0.260 0.000 1.306 32 Y HN 0.386 nan 8.280 nan 0.000 0.558 33 A N 2.643 125.594 122.820 0.218 0.000 2.305 33 A HA 0.617 4.938 4.320 0.001 0.000 0.322 33 A C -0.958 176.753 177.584 0.211 0.000 1.187 33 A CA -0.643 51.494 52.037 0.166 0.000 0.825 33 A CB 0.102 19.164 19.000 0.103 0.000 1.164 33 A HN 0.671 nan 8.150 nan 0.000 0.498 34 I N 2.105 122.789 120.570 0.189 0.000 2.321 34 I HA 0.326 4.496 4.170 0.001 0.000 0.291 34 I C -0.229 175.966 176.117 0.130 0.000 0.998 34 I CA 0.062 61.479 61.300 0.195 0.000 1.227 34 I CB 1.538 39.621 38.000 0.139 0.000 1.368 34 I HN 0.690 nan 8.210 nan 0.000 0.466 35 D N 3.360 123.849 120.400 0.148 0.000 2.340 35 D HA 0.290 4.930 4.640 0.001 0.000 0.240 35 D C 0.520 176.862 176.300 0.071 0.000 1.001 35 D CA -0.454 53.584 54.000 0.063 0.000 0.888 35 D CB 1.648 42.434 40.800 -0.024 0.000 1.310 35 D HN 0.499 nan 8.370 nan 0.000 0.474 36 E N 0.055 120.268 120.200 0.022 0.000 2.482 36 E HA -0.062 4.289 4.350 0.001 0.000 0.196 36 E C 1.413 178.012 176.600 -0.002 0.000 1.047 36 E CA 0.356 56.769 56.400 0.022 0.000 0.869 36 E CB 0.154 29.854 29.700 -0.000 0.000 0.836 36 E HN 0.474 nan 8.360 nan 0.000 0.520 37 S N -0.289 115.370 115.700 -0.069 0.000 2.453 37 S HA -0.088 4.382 4.470 0.001 0.000 0.231 37 S C 1.648 176.228 174.600 -0.033 0.000 1.005 37 S CA 0.418 58.541 58.200 -0.129 0.000 0.949 37 S CB -0.328 62.751 63.200 -0.203 0.000 0.774 37 S HN 0.216 nan 8.310 nan 0.000 0.510 38 F N 2.176 122.199 119.950 0.122 0.000 2.128 38 F HA 0.154 4.682 4.527 0.001 0.000 0.295 38 F C 2.950 178.827 175.800 0.129 0.000 1.100 38 F CA 0.638 58.735 58.000 0.162 0.000 1.260 38 F CB -0.568 38.478 39.000 0.078 0.000 1.009 38 F HN 0.292 nan 8.300 nan 0.000 0.476 39 A N -0.158 122.808 122.820 0.243 0.000 1.940 39 A HA -0.187 4.133 4.320 0.001 0.000 0.219 39 A C 2.117 179.756 177.584 0.090 0.000 1.176 39 A CA 2.277 54.392 52.037 0.130 0.000 0.631 39 A CB -1.300 17.744 19.000 0.073 0.000 0.814 39 A HN 0.356 nan 8.150 nan 0.000 0.446 40 T N -1.085 113.495 114.554 0.044 0.000 2.821 40 T HA -0.075 4.275 4.350 0.001 0.000 0.267 40 T C 1.559 176.246 174.700 -0.022 0.000 1.046 40 T CA 1.337 63.411 62.100 -0.042 0.000 1.139 40 T CB -0.400 68.375 68.868 -0.155 0.000 0.871 40 T HN 0.471 nan 8.240 nan 0.000 0.454 41 F N 0.874 120.854 119.950 0.049 0.000 2.163 41 F HA 0.116 4.644 4.527 0.000 0.000 0.297 41 F C 1.999 177.830 175.800 0.052 0.000 1.094 41 F CA 0.631 58.667 58.000 0.060 0.000 1.290 41 F CB -0.182 38.876 39.000 0.097 0.000 1.017 41 F HN 0.049 nan 8.300 nan 0.000 0.483 42 L N -0.493 120.882 121.223 0.253 0.000 2.376 42 L HA -0.124 4.217 4.340 0.001 0.000 0.219 42 L C 1.414 178.327 176.870 0.073 0.000 1.133 42 L CA 1.104 56.022 54.840 0.131 0.000 0.816 42 L CB -0.487 41.627 42.059 0.091 0.000 0.933 42 L HN 0.202 nan 8.230 nan 0.000 0.449 43 E N 0.081 120.323 120.200 0.070 0.000 2.474 43 E HA 0.093 4.443 4.350 0.001 0.000 0.194 43 E C 1.181 177.805 176.600 0.041 0.000 1.041 43 E CA -0.118 56.305 56.400 0.037 0.000 0.874 43 E CB 0.296 30.009 29.700 0.022 0.000 0.914 43 E HN 0.382 nan 8.360 nan 0.000 0.498 44 G N 1.943 110.786 108.800 0.072 0.000 2.572 44 G HA2 0.117 4.078 3.960 0.001 0.000 0.261 44 G HA3 0.117 4.078 3.960 0.001 0.000 0.261 44 G C -1.808 173.137 174.900 0.075 0.000 1.197 44 G CA -0.964 44.182 45.100 0.077 0.000 0.870 44 G HN -0.097 nan 8.290 nan 0.000 0.548 45 P HA -0.015 nan 4.420 nan 0.000 0.226 45 P C 1.732 179.078 177.300 0.076 0.000 1.153 45 P CA 1.218 64.355 63.100 0.061 0.000 0.777 45 P CB 0.331 32.063 31.700 0.054 0.000 0.794 46 S N -2.156 113.605 115.700 0.102 0.000 2.575 46 S HA 0.433 4.903 4.470 0.001 0.000 0.215 46 S C 0.913 175.570 174.600 0.094 0.000 0.966 46 S CA -0.290 57.976 58.200 0.110 0.000 0.911 46 S CB -0.352 62.926 63.200 0.130 0.000 0.780 46 S HN 0.083 nan 8.310 nan 0.000 0.514 47 A N 0.938 123.800 122.820 0.070 0.000 2.299 47 A HA 0.802 5.122 4.320 0.001 0.000 0.332 47 A C -0.224 177.318 177.584 -0.070 0.000 1.131 47 A CA -0.603 51.443 52.037 0.014 0.000 0.844 47 A CB 1.261 20.291 19.000 0.050 0.000 1.251 47 A HN 0.257 nan 8.150 nan 0.000 0.486 48 T N 0.974 115.415 114.554 -0.189 0.000 2.952 48 T HA 0.567 4.918 4.350 0.001 0.000 0.305 48 T C -0.818 173.597 174.700 -0.475 0.000 1.064 48 T CA -0.285 61.590 62.100 -0.376 0.000 1.008 48 T CB 1.675 70.194 68.868 -0.582 0.000 1.078 48 T HN 0.607 nan 8.240 nan 0.000 0.459 49 T N 3.122 117.378 114.554 -0.496 0.000 2.807 49 T HA 0.682 5.032 4.350 0.001 0.000 0.279 49 T C -0.849 173.534 174.700 -0.529 0.000 0.993 49 T CA -0.434 61.438 62.100 -0.380 0.000 0.970 49 T CB 0.363 69.126 68.868 -0.175 0.000 0.950 49 T HN 0.350 nan 8.240 nan 0.000 0.441 50 F N 0.916 120.834 119.950 -0.052 0.000 2.507 50 F HA 0.748 5.275 4.527 0.001 0.000 0.327 50 F C 0.929 176.689 175.800 -0.067 0.000 1.068 50 F CA -0.728 57.251 58.000 -0.035 0.000 0.965 50 F CB 1.976 40.954 39.000 -0.037 0.000 1.192 50 F HN 0.693 nan 8.300 nan 0.000 0.476 51 G N 1.252 110.125 108.800 0.121 0.000 2.574 51 G HA2 0.669 4.630 3.960 0.001 0.000 0.299 51 G HA3 0.669 4.630 3.960 0.001 0.000 0.299 51 G C -2.442 172.286 174.900 -0.288 0.000 1.298 51 G CA -0.718 44.280 45.100 -0.170 0.000 0.952 51 G HN 0.465 nan 8.290 nan 0.000 0.477 52 L N 0.249 121.119 121.223 -0.587 0.000 2.362 52 L HA 0.792 5.132 4.340 0.001 0.000 0.275 52 L C -1.484 175.039 176.870 -0.579 0.000 0.998 52 L CA -0.990 53.556 54.840 -0.490 0.000 0.820 52 L CB 1.324 43.035 42.059 -0.580 0.000 1.270 52 L HN 0.394 nan 8.230 nan 0.000 0.415 53 F N 3.543 123.595 119.950 0.169 0.000 2.520 53 F HA 0.527 5.054 4.527 0.001 0.000 0.322 53 F C 0.516 176.511 175.800 0.325 0.000 1.103 53 F CA -0.604 57.557 58.000 0.268 0.000 0.926 53 F CB 1.650 40.726 39.000 0.126 0.000 1.154 53 F HN 0.445 nan 8.300 nan 0.000 0.453 58 L N 5.728 127.087 121.223 0.227 0.000 2.500 58 L HA 0.488 4.828 4.340 0.001 0.000 0.272 58 L C 0.477 177.340 176.870 -0.012 0.000 1.149 58 L CA 0.816 55.569 54.840 -0.144 0.000 0.897 58 L CB 0.176 42.100 42.059 -0.224 0.000 1.178 58 L HN 0.948 nan 8.230 nan 0.000 0.473 59 Y N 2.780 122.951 120.300 -0.216 0.000 2.448 59 Y HA 0.706 5.257 4.550 0.001 0.000 0.257 59 Y C 0.533 176.336 175.900 -0.161 0.000 1.089 59 Y CA -0.148 57.865 58.100 -0.145 0.000 1.245 59 Y CB 0.104 38.506 38.460 -0.096 0.000 1.282 59 Y HN 0.513 nan 8.280 nan 0.000 0.529 60 G N 0.103 108.479 108.800 -0.708 0.000 2.659 60 G HA2 0.496 4.456 3.960 0.001 0.000 0.296 60 G HA3 0.496 4.456 3.960 0.001 0.000 0.296 60 G C -1.742 172.919 174.900 -0.399 0.000 1.369 60 G CA -0.542 44.209 45.100 -0.583 0.000 0.937 60 G HN 0.126 nan 8.290 nan 0.000 0.485 61 T N -0.513 113.902 114.554 -0.232 0.000 2.843 61 T HA 0.752 5.103 4.350 0.001 0.000 0.302 61 T C -1.567 173.186 174.700 0.088 0.000 1.232 61 T CA -0.441 61.597 62.100 -0.103 0.000 1.009 61 T CB 1.667 70.457 68.868 -0.130 0.000 1.254 61 T HN 0.803 nan 8.240 nan 0.000 0.504 62 I N 1.149 121.799 120.570 0.132 0.000 2.984 62 I HA 0.665 4.836 4.170 0.001 0.000 0.303 62 I C -1.363 174.848 176.117 0.157 0.000 1.381 62 I CA -0.322 61.105 61.300 0.213 0.000 0.988 62 I CB 2.310 40.464 38.000 0.256 0.000 1.307 62 I HN 0.745 nan 8.210 nan 0.000 0.460 63 S N 5.118 120.887 115.700 0.116 0.000 2.556 63 S HA 0.688 5.158 4.470 0.001 0.000 0.271 63 S C -1.324 173.299 174.600 0.039 0.000 1.135 63 S CA -0.510 57.716 58.200 0.044 0.000 0.858 63 S CB 2.267 65.457 63.200 -0.016 0.000 1.114 63 S HN 0.595 nan 8.310 nan 0.000 0.468 64 I N 1.748 122.304 120.570 -0.023 0.000 2.533 64 I HA 0.634 4.805 4.170 0.001 0.000 0.290 64 I C -1.966 174.122 176.117 -0.048 0.000 1.056 64 I CA -0.973 60.310 61.300 -0.027 0.000 1.057 64 I CB 0.904 38.878 38.000 -0.043 0.000 1.240 64 I HN 0.659 nan 8.210 nan 0.000 0.423 65 I N 6.411 126.971 120.570 -0.017 0.000 2.406 65 I HA 0.395 4.565 4.170 0.001 0.000 0.290 65 I C -0.172 175.960 176.117 0.026 0.000 0.999 65 I CA -0.495 60.795 61.300 -0.018 0.000 1.124 65 I CB 1.660 39.588 38.000 -0.121 0.000 1.289 65 I HN 0.598 nan 8.210 nan 0.000 0.441 66 N N 3.272 122.019 118.700 0.078 0.000 2.503 66 N HA 0.062 4.802 4.740 0.001 0.000 0.267 66 N C -0.531 175.028 175.510 0.081 0.000 1.214 66 N CA -0.324 52.788 53.050 0.104 0.000 0.959 66 N CB 0.629 39.200 38.487 0.139 0.000 1.142 66 N HN 0.522 nan 8.380 nan 0.000 0.455 67 D N 0.492 120.945 120.400 0.088 0.000 2.367 67 D HA 0.169 4.809 4.640 0.001 0.000 0.255 67 D C 0.261 176.622 176.300 0.102 0.000 1.300 67 D CA 0.053 54.108 54.000 0.090 0.000 0.959 67 D CB -0.101 40.759 40.800 0.099 0.000 1.064 67 D HN 0.481 nan 8.370 nan 0.000 0.509 71 G N 1.541 110.499 108.800 0.262 0.000 2.498 71 G HA2 -0.253 3.707 3.960 0.001 0.000 0.251 71 G HA3 -0.253 3.707 3.960 0.001 0.000 0.251 71 G C -0.620 174.359 174.900 0.133 0.000 1.170 71 G CA -0.018 45.206 45.100 0.206 0.000 0.944 71 G HN 0.100 nan 8.290 nan 0.000 0.567 72 L N 0.680 121.940 121.223 0.062 0.000 2.424 72 L HA 0.442 4.782 4.340 0.001 0.000 0.258 72 L C -1.800 174.991 176.870 -0.131 0.000 0.995 72 L CA -1.808 52.910 54.840 -0.203 0.000 0.821 72 L CB 2.632 44.655 42.059 -0.060 0.000 1.383 72 L HN 0.357 nan 8.230 nan 0.000 0.410 73 P HA -0.064 nan 4.420 nan 0.000 0.219 73 P C 1.496 178.900 177.300 0.174 0.000 1.146 73 P CA 1.274 64.412 63.100 0.062 0.000 0.808 73 P CB 0.239 32.012 31.700 0.122 0.000 0.779 74 M N -1.138 118.530 119.600 0.114 0.000 2.374 74 M HA -0.139 4.341 4.480 0.001 0.000 0.264 74 M C 1.144 177.490 176.300 0.078 0.000 1.067 74 M CA 1.391 56.755 55.300 0.106 0.000 1.103 74 M CB -0.546 32.128 32.600 0.124 0.000 1.402 74 M HN -0.165 nan 8.290 nan 0.000 0.444 75 D N 0.005 120.454 120.400 0.082 0.000 2.158 75 D HA -0.171 4.469 4.640 0.001 0.000 0.197 75 D C 2.056 178.369 176.300 0.021 0.000 0.995 75 D CA 1.896 55.935 54.000 0.065 0.000 0.846 75 D CB -0.277 40.579 40.800 0.094 0.000 0.941 75 D HN 0.406 nan 8.370 nan 0.000 0.456 76 S N -0.690 115.030 115.700 0.033 0.000 2.420 76 S HA -0.159 4.311 4.470 0.001 0.000 0.237 76 S C 1.898 176.444 174.600 -0.090 0.000 1.023 76 S CA 0.878 59.083 58.200 0.008 0.000 0.991 76 S CB -0.240 63.005 63.200 0.076 0.000 0.792 76 S HN 0.333 nan 8.310 nan 0.000 0.488 77 I N -1.618 118.821 120.570 -0.218 0.000 3.632 77 I HA 0.186 4.356 4.170 0.001 0.000 0.246 77 I C 0.695 176.553 176.117 -0.431 0.000 1.125 77 I CA -0.009 61.009 61.300 -0.470 0.000 1.519 77 I CB 0.051 37.469 38.000 -0.970 0.000 1.555 77 I HN 0.127 nan 8.210 nan 0.000 0.452 78 Y N 1.701 121.938 120.300 -0.106 0.000 2.775 78 Y HA 0.397 4.947 4.550 0.000 0.000 0.349 78 Y C 1.918 177.774 175.900 -0.074 0.000 1.094 78 Y CA -0.075 57.966 58.100 -0.098 0.000 1.467 78 Y CB -0.461 37.929 38.460 -0.117 0.000 1.272 78 Y HN 0.112 nan 8.280 nan 0.000 0.515 79 A N -0.123 122.713 122.820 0.026 0.000 1.877 79 A HA -0.163 4.158 4.320 0.001 0.000 0.216 79 A C 2.187 179.771 177.584 -0.000 0.000 1.186 79 A CA 2.131 54.181 52.037 0.022 0.000 0.620 79 A CB -0.912 18.093 19.000 0.009 0.000 0.822 79 A HN 0.344 nan 8.150 nan 0.000 0.443 80 V N -0.222 119.681 119.914 -0.019 0.000 2.407 80 V HA -0.234 3.887 4.120 0.001 0.000 0.248 80 V C 2.134 178.179 176.094 -0.081 0.000 1.055 80 V CA 2.228 64.503 62.300 -0.042 0.000 1.049 80 V CB -1.031 30.767 31.823 -0.042 0.000 0.662 80 V HN 0.573 nan 8.190 nan 0.000 0.455 81 E N 0.041 120.198 120.200 -0.072 0.000 2.427 81 E HA 0.088 4.438 4.350 0.001 0.000 0.196 81 E C 1.823 178.236 176.600 -0.312 0.000 1.028 81 E CA 0.478 56.775 56.400 -0.172 0.000 0.864 81 E CB -0.014 29.628 29.700 -0.097 0.000 0.813 81 E HN 0.560 nan 8.360 nan 0.000 0.514 82 L N -0.816 120.309 121.223 -0.163 0.000 2.590 82 L HA 0.287 4.627 4.340 0.001 0.000 0.227 82 L C 2.095 178.933 176.870 -0.054 0.000 1.099 82 L CA 0.217 54.992 54.840 -0.107 0.000 0.872 82 L CB 0.036 42.138 42.059 0.072 0.000 1.088 82 L HN 0.087 nan 8.230 nan 0.000 0.479 83 A N 0.877 123.653 122.820 -0.073 0.000 1.978 83 A HA -0.173 4.148 4.320 0.001 0.000 0.220 83 A C 2.525 180.092 177.584 -0.027 0.000 1.170 83 A CA 1.851 53.871 52.037 -0.028 0.000 0.636 83 A CB -0.408 18.572 19.000 -0.034 0.000 0.810 83 A HN 0.374 nan 8.150 nan 0.000 0.448 84 A N -1.492 121.258 122.820 -0.116 0.000 1.930 84 A HA -0.096 4.224 4.320 0.001 0.000 0.217 84 A C 1.962 179.582 177.584 0.059 0.000 1.175 84 A CA 1.316 53.299 52.037 -0.090 0.000 0.627 84 A CB -0.671 18.198 19.000 -0.217 0.000 0.815 84 A HN 0.720 nan 8.150 nan 0.000 0.443 85 W N 0.395 121.680 121.300 -0.025 0.000 2.418 85 W HA -0.002 4.659 4.660 0.000 0.000 0.292 85 W C 2.402 178.949 176.519 0.047 0.000 1.213 85 W CA 0.937 58.285 57.345 0.005 0.000 1.283 85 W CB -0.601 28.839 29.460 -0.034 0.000 1.119 85 W HN 0.385 nan 8.180 nan 0.000 0.542 86 R N -0.611 120.050 120.500 0.267 0.000 2.148 86 R HA 0.062 4.403 4.340 0.001 0.000 0.223 86 R C 1.548 177.925 176.300 0.129 0.000 1.088 86 R CA 0.931 57.138 56.100 0.177 0.000 0.985 86 R CB -0.760 29.623 30.300 0.139 0.000 0.880 86 R HN -0.010 nan 8.270 nan 0.000 0.451 92 L N 2.299 123.586 121.223 0.108 0.000 2.323 92 L HA 0.971 5.311 4.340 0.001 0.000 0.265 92 L C -0.611 176.327 176.870 0.113 0.000 1.012 92 L CA -1.188 53.729 54.840 0.127 0.000 0.820 92 L CB 2.150 44.311 42.059 0.170 0.000 1.334 92 L HN 0.819 nan 8.230 nan 0.000 0.427 93 A N 1.145 124.035 122.820 0.117 0.000 2.547 93 A HA 0.591 4.911 4.320 0.001 0.000 0.297 93 A C -1.457 176.182 177.584 0.092 0.000 1.056 93 A CA -0.483 51.617 52.037 0.105 0.000 0.688 93 A CB 2.028 21.108 19.000 0.134 0.000 1.282 93 A HN 0.730 nan 8.150 nan 0.000 0.400 94 E N 1.859 122.091 120.200 0.053 0.000 2.165 94 E HA 0.556 4.907 4.350 0.001 0.000 0.266 94 E C -1.056 175.557 176.600 0.021 0.000 0.889 94 E CA -0.601 55.819 56.400 0.034 0.000 0.756 94 E CB 1.452 31.160 29.700 0.013 0.000 1.131 94 E HN 0.519 nan 8.360 nan 0.000 0.411 95 V N 4.003 123.925 119.914 0.012 0.000 2.686 95 V HA 0.348 4.468 4.120 0.001 0.000 0.295 95 V C 0.186 176.277 176.094 -0.006 0.000 1.055 95 V CA -0.331 61.971 62.300 0.003 0.000 1.050 95 V CB 1.027 32.838 31.823 -0.020 0.000 0.984 95 V HN 0.535 nan 8.190 nan 0.000 0.482 96 V N 3.738 123.665 119.914 0.021 0.000 3.178 96 V HA 0.452 4.572 4.120 0.001 0.000 0.302 96 V C -0.726 175.363 176.094 -0.009 0.000 1.262 96 V CA -0.500 61.805 62.300 0.009 0.000 1.030 96 V CB 2.261 34.105 31.823 0.035 0.000 1.074 96 V HN 0.990 nan 8.190 nan 0.000 0.438 97 Q N 2.426 122.160 119.800 -0.111 0.000 2.453 97 Q HA -0.229 4.111 4.340 0.001 0.000 0.330 97 Q C -0.936 175.080 176.000 0.027 0.000 1.417 97 Q CA 0.912 56.621 55.803 -0.157 0.000 0.902 97 Q CB -1.157 27.431 28.738 -0.250 0.000 1.154 97 Q HN 0.705 nan 8.270 nan 0.000 0.395 98 F N 0.563 120.502 119.950 -0.018 0.000 2.385 98 F HA 0.586 5.114 4.527 0.001 0.000 0.360 98 F C -0.180 175.644 175.800 0.040 0.000 1.122 98 F CA -0.448 57.564 58.000 0.020 0.000 1.090 98 F CB 0.883 39.941 39.000 0.096 0.000 1.150 98 F HN 0.211 nan 8.300 nan 0.000 0.472 99 A N 7.833 130.341 122.820 -0.521 0.000 2.520 99 A HA 0.804 5.125 4.320 0.001 0.000 0.298 99 A C -1.353 175.930 177.584 -0.502 0.000 1.051 99 A CA -0.835 50.897 52.037 -0.509 0.000 0.690 99 A CB 1.534 20.392 19.000 -0.237 0.000 1.281 99 A HN 0.705 nan 8.150 nan 0.000 0.402 100 M N 1.299 120.640 119.600 -0.433 0.000 2.644 100 M HA 0.440 4.920 4.480 0.001 0.000 0.304 100 M C -1.621 174.617 176.300 -0.105 0.000 1.215 100 M CA -0.638 54.494 55.300 -0.280 0.000 0.871 100 M CB 2.257 34.695 32.600 -0.270 0.000 1.740 100 M HN 0.742 nan 8.290 nan 0.000 0.464 101 D N 0.885 121.284 120.400 -0.002 0.000 2.408 101 D HA 0.216 4.856 4.640 0.001 0.000 0.243 101 D C 0.774 177.145 176.300 0.117 0.000 1.075 101 D CA -0.090 53.947 54.000 0.060 0.000 0.832 101 D CB 1.057 41.863 40.800 0.010 0.000 1.162 101 D HN 0.642 nan 8.370 nan 0.000 0.515 102 H N 1.333 120.402 119.070 -0.002 0.000 2.470 102 H HA -0.017 4.540 4.556 0.001 0.000 0.289 102 H C 0.546 175.864 175.328 -0.017 0.000 1.033 102 H CA 0.382 56.426 56.048 -0.007 0.000 1.331 102 H CB -0.408 29.340 29.762 -0.024 0.000 1.414 102 H HN 0.323 nan 8.280 nan 0.000 0.545 115 P HA -0.011 nan 4.420 nan 0.000 0.225 115 P C 0.935 178.078 177.300 -0.261 0.000 1.148 115 P CA 0.650 63.488 63.100 -0.438 0.000 0.779 115 P CB -0.189 31.104 31.700 -0.679 0.000 0.780 116 F N -1.106 118.846 119.950 0.004 0.000 2.748 116 F HA 0.199 4.727 4.527 0.001 0.000 0.299 116 F C 1.547 177.364 175.800 0.027 0.000 1.154 116 F CA 0.092 58.157 58.000 0.107 0.000 1.446 116 F CB -1.430 37.667 39.000 0.162 0.000 1.112 116 F HN -0.094 nan 8.300 nan 0.000 0.584 117 E N 0.800 121.024 120.200 0.040 0.000 2.435 117 E HA 0.184 4.534 4.350 0.001 0.000 0.195 117 E C 1.344 177.932 176.600 -0.020 0.000 1.029 117 E CA 0.430 56.866 56.400 0.060 0.000 0.865 117 E CB 0.045 29.769 29.700 0.041 0.000 0.833 117 E HN 0.409 nan 8.360 nan 0.000 0.510 118 A N 0.293 123.021 122.820 -0.154 0.000 3.012 118 A HA 0.503 4.823 4.320 0.001 0.000 0.295 118 A C 1.417 178.643 177.584 -0.596 0.000 1.338 118 A CA 0.246 52.085 52.037 -0.331 0.000 0.981 118 A CB -0.115 18.710 19.000 -0.291 0.000 1.091 118 A HN 0.229 nan 8.150 nan 0.000 0.602 119 A N 0.244 122.925 122.820 -0.233 0.000 1.929 119 A HA -0.024 4.296 4.320 0.001 0.000 0.216 119 A C 2.361 179.906 177.584 -0.066 0.000 1.176 119 A CA 1.836 53.827 52.037 -0.077 0.000 0.628 119 A CB -0.626 18.423 19.000 0.082 0.000 0.816 119 A HN 0.834 nan 8.150 nan 0.000 0.444 120 S N 0.432 116.086 115.700 -0.076 0.000 2.399 120 S HA -0.074 4.396 4.470 0.001 0.000 0.231 120 S C 1.761 176.297 174.600 -0.107 0.000 1.022 120 S CA 1.349 59.516 58.200 -0.056 0.000 0.983 120 S CB -0.594 62.596 63.200 -0.017 0.000 0.803 120 S HN 0.458 nan 8.310 nan 0.000 0.480 121 L N -0.233 120.882 121.223 -0.180 0.000 2.109 121 L HA 0.063 4.404 4.340 0.001 0.000 0.207 121 L C 2.390 179.197 176.870 -0.105 0.000 1.086 121 L CA 1.255 55.982 54.840 -0.188 0.000 0.760 121 L CB -0.534 41.399 42.059 -0.210 0.000 0.910 121 L HN 0.299 nan 8.230 nan 0.000 0.437 122 F N -0.266 119.598 119.950 -0.143 0.000 2.186 122 F HA -0.196 4.331 4.527 0.001 0.000 0.299 122 F C 2.650 178.345 175.800 -0.175 0.000 1.090 122 F CA 0.833 58.747 58.000 -0.142 0.000 1.307 122 F CB -0.372 38.589 39.000 -0.065 0.000 1.019 122 F HN 0.038 nan 8.300 nan 0.000 0.489 123 T N 0.630 115.199 114.554 0.025 0.000 2.684 123 T HA -0.233 4.118 4.350 0.001 0.000 0.267 123 T C 1.972 176.570 174.700 -0.169 0.000 1.036 123 T CA 1.316 63.363 62.100 -0.088 0.000 1.148 123 T CB -0.317 68.512 68.868 -0.065 0.000 0.863 123 T HN 0.185 nan 8.240 nan 0.000 0.436 124 M N 0.622 120.073 119.600 -0.248 0.000 2.149 124 M HA -0.116 4.364 4.480 0.001 0.000 0.261 124 M C 2.425 178.418 176.300 -0.512 0.000 1.064 124 M CA 1.309 56.334 55.300 -0.458 0.000 1.102 124 M CB -0.716 31.410 32.600 -0.790 0.000 1.369 124 M HN 0.144 nan 8.290 nan 0.000 0.408 125 V N 0.419 120.099 119.914 -0.390 0.000 2.358 125 V HA -0.253 3.867 4.120 0.001 0.000 0.246 125 V C 2.288 178.335 176.094 -0.079 0.000 1.047 125 V CA 1.575 63.766 62.300 -0.182 0.000 1.035 125 V CB -0.667 31.117 31.823 -0.064 0.000 0.658 125 V HN 0.405 nan 8.190 nan 0.000 0.452 126 L N 0.367 121.496 121.223 -0.157 0.000 2.027 126 L HA -0.138 4.203 4.340 0.001 0.000 0.206 126 L C 2.569 179.318 176.870 -0.200 0.000 1.074 126 L CA 2.595 57.291 54.840 -0.240 0.000 0.745 126 L CB -0.796 41.010 42.059 -0.422 0.000 0.898 126 L HN 0.461 nan 8.230 nan 0.000 0.433 127 T N -2.047 112.410 114.554 -0.161 0.000 2.881 127 T HA -0.247 4.104 4.350 0.001 0.000 0.270 127 T C 1.690 176.365 174.700 -0.041 0.000 1.068 127 T CA 1.645 63.679 62.100 -0.109 0.000 1.131 127 T CB -0.738 68.079 68.868 -0.085 0.000 0.871 127 T HN 0.485 nan 8.240 nan 0.000 0.479 128 Y N 2.146 122.384 120.300 -0.104 0.000 2.220 128 Y HA 0.144 4.695 4.550 0.001 0.000 0.291 128 Y C 2.634 178.497 175.900 -0.062 0.000 1.129 128 Y CA 0.805 58.889 58.100 -0.027 0.000 1.161 128 Y CB -0.570 37.945 38.460 0.092 0.000 0.997 128 Y HN 0.203 nan 8.280 nan 0.000 0.522 129 A N 0.034 122.888 122.820 0.057 0.000 1.969 129 A HA -0.108 4.212 4.320 0.001 0.000 0.218 129 A C 2.137 179.634 177.584 -0.146 0.000 1.169 129 A CA 1.649 53.668 52.037 -0.030 0.000 0.635 129 A CB -0.967 18.023 19.000 -0.018 0.000 0.810 129 A HN 0.553 nan 8.150 nan 0.000 0.445 130 L N -0.961 120.165 121.223 -0.163 0.000 2.179 130 L HA -0.084 4.256 4.340 0.001 0.000 0.208 130 L C 2.435 179.163 176.870 -0.237 0.000 1.096 130 L CA 1.120 55.870 54.840 -0.151 0.000 0.779 130 L CB -0.313 41.675 42.059 -0.118 0.000 0.922 130 L HN 0.406 nan 8.230 nan 0.000 0.443 131 E N -0.709 119.307 120.200 -0.307 0.000 2.230 131 E HA -0.069 4.282 4.350 0.001 0.000 0.192 131 E C 1.676 177.891 176.600 -0.642 0.000 0.987 131 E CA 1.155 57.305 56.400 -0.417 0.000 0.841 131 E CB 0.165 29.701 29.700 -0.273 0.000 0.783 131 E HN 0.425 nan 8.360 nan 0.000 0.481 132 T N -0.149 114.058 114.554 -0.578 0.000 3.100 132 T HA -0.021 4.330 4.350 0.001 0.000 0.253 132 T C -0.060 174.444 174.700 -0.327 0.000 1.118 132 T CA 0.052 61.853 62.100 -0.499 0.000 1.058 132 T CB 0.064 68.591 68.868 -0.567 0.000 0.953 132 T HN 0.206 nan 8.240 nan 0.000 0.515 133 H N -0.574 118.409 119.070 -0.144 0.000 2.862 133 H HA -0.114 4.443 4.556 0.001 0.000 0.290 133 H C 0.091 175.353 175.328 -0.111 0.000 1.211 133 H CA 0.152 56.129 56.048 -0.118 0.000 1.140 133 H CB -2.516 27.191 29.762 -0.092 0.000 1.341 133 H HN 0.424 nan 8.280 nan 0.000 0.392 134 I N 1.988 122.534 120.570 -0.040 0.000 2.662 134 I HA -0.098 4.072 4.170 0.001 0.000 0.285 134 I C 1.677 177.735 176.117 -0.099 0.000 1.161 134 I CA 0.437 61.718 61.300 -0.032 0.000 1.415 134 I CB 0.521 38.523 38.000 0.003 0.000 1.385 134 I HN 0.111 nan 8.210 nan 0.000 0.552 135 D N 5.277 125.608 120.400 -0.116 0.000 2.084 135 D HA -0.105 4.535 4.640 0.001 0.000 0.199 135 D C -0.103 175.940 176.300 -0.429 0.000 0.981 135 D CA 1.755 55.588 54.000 -0.279 0.000 0.841 135 D CB 0.046 40.711 40.800 -0.224 0.000 0.997 135 D HN 0.365 nan 8.370 nan 0.000 0.454 136 Y N 0.001 120.220 120.300 -0.136 0.000 2.335 136 Y HA 0.348 4.898 4.550 0.000 0.000 0.338 136 Y C -0.235 175.639 175.900 -0.042 0.000 0.977 136 Y CA -1.035 56.962 58.100 -0.172 0.000 1.114 136 Y CB 1.647 39.781 38.460 -0.545 0.000 1.182 136 Y HN -0.165 nan 8.280 nan 0.000 0.463 137 L N 4.712 126.039 121.223 0.174 0.000 2.272 137 L HA 0.441 4.781 4.340 0.001 0.000 0.284 137 L C -0.695 176.344 176.870 0.282 0.000 1.045 137 L CA -0.534 54.419 54.840 0.188 0.000 0.842 137 L CB -0.389 41.760 42.059 0.150 0.000 1.224 137 L HN 0.758 nan 8.230 nan 0.000 0.430 138 C N 4.669 124.083 119.300 0.191 0.000 2.362 138 C HA 0.647 5.107 4.460 0.001 0.000 0.363 138 C C 0.232 175.216 174.990 -0.010 0.000 1.220 138 C CA -0.998 58.102 59.018 0.135 0.000 2.379 138 C CB 1.098 28.917 27.740 0.131 0.000 2.351 138 C HN 0.597 nan 8.230 nan 0.000 0.582 139 I N 1.320 121.812 120.570 -0.130 0.000 2.752 139 I HA 0.348 4.518 4.170 0.001 0.000 0.295 139 I C -0.770 175.190 176.117 -0.262 0.000 1.219 139 I CA 0.103 61.223 61.300 -0.299 0.000 1.030 139 I CB 2.573 40.166 38.000 -0.678 0.000 1.259 139 I HN 0.834 nan 8.210 nan 0.000 0.423 140 S N 6.559 122.145 115.700 -0.191 0.000 2.789 140 S HA 0.744 5.214 4.470 0.001 0.000 0.286 140 S C -0.701 173.860 174.600 -0.065 0.000 1.153 140 S CA -0.662 57.464 58.200 -0.124 0.000 1.084 140 S CB 1.072 64.258 63.200 -0.023 0.000 1.036 140 S HN 0.479 nan 8.310 nan 0.000 0.484 141 I N -0.612 119.906 120.570 -0.087 0.000 2.892 141 I HA 0.599 4.769 4.170 0.001 0.000 0.306 141 I C -0.232 175.916 176.117 0.052 0.000 1.078 141 I CA -1.149 60.144 61.300 -0.013 0.000 1.032 141 I CB 1.357 39.319 38.000 -0.063 0.000 1.229 141 I HN 0.430 nan 8.210 nan 0.000 0.435 142 N N 3.501 122.264 118.700 0.105 0.000 2.483 142 N HA 0.154 4.894 4.740 0.001 0.000 0.264 142 N C -1.820 173.728 175.510 0.063 0.000 1.197 142 N CA -1.164 51.921 53.050 0.058 0.000 0.927 142 N CB 1.286 39.804 38.487 0.053 0.000 1.065 142 N HN 0.439 nan 8.380 nan 0.000 0.461 143 P HA -0.155 nan 4.420 nan 0.000 0.224 143 P C 0.941 178.256 177.300 0.026 0.000 1.142 143 P CA 1.255 64.385 63.100 0.050 0.000 0.778 143 P CB 0.115 31.841 31.700 0.042 0.000 0.764 144 K N -1.423 118.935 120.400 -0.069 0.000 2.228 144 K HA -0.114 4.206 4.320 0.001 0.000 0.202 144 K C 1.121 177.651 176.600 -0.117 0.000 1.051 144 K CA 1.122 57.322 56.287 -0.144 0.000 0.960 144 K CB -0.602 31.741 32.500 -0.261 0.000 0.743 144 K HN 0.262 nan 8.250 nan 0.000 0.458 145 H N 0.568 119.750 119.070 0.187 0.000 2.551 145 H HA 0.050 4.606 4.556 0.001 0.000 0.271 145 H C 0.843 176.386 175.328 0.359 0.000 0.984 145 H CA 0.438 56.648 56.048 0.270 0.000 1.164 145 H CB 0.249 30.251 29.762 0.401 0.000 1.437 145 H HN 0.393 nan 8.280 nan 0.000 0.550 146 D N 0.829 121.423 120.400 0.324 0.000 2.123 146 D HA -0.158 4.482 4.640 0.001 0.000 0.196 146 D C 2.296 178.741 176.300 0.241 0.000 0.992 146 D CA 1.786 55.944 54.000 0.262 0.000 0.833 146 D CB 0.076 40.965 40.800 0.149 0.000 0.954 146 D HN 0.215 nan 8.370 nan 0.000 0.455 147 T N -1.777 112.903 114.554 0.211 0.000 2.915 147 T HA -0.145 4.205 4.350 0.001 0.000 0.269 147 T C 1.703 176.528 174.700 0.207 0.000 1.071 147 T CA 1.088 63.296 62.100 0.179 0.000 1.132 147 T CB -0.629 68.328 68.868 0.149 0.000 0.878 147 T HN 0.244 nan 8.240 nan 0.000 0.479 148 F N 0.287 120.295 119.950 0.097 0.000 2.118 148 F HA 0.121 4.649 4.527 0.001 0.000 0.293 148 F C 1.688 177.480 175.800 -0.014 0.000 1.102 148 F CA 0.921 58.925 58.000 0.008 0.000 1.247 148 F CB -0.492 38.445 39.000 -0.106 0.000 1.017 148 F HN 0.200 nan 8.300 nan 0.000 0.475 149 Y N 0.612 120.920 120.300 0.014 0.000 2.439 149 Y HA -0.145 4.405 4.550 0.001 0.000 0.292 149 Y C 2.897 178.832 175.900 0.057 0.000 1.130 149 Y CA 1.113 59.166 58.100 -0.077 0.000 1.254 149 Y CB -0.618 37.821 38.460 -0.034 0.000 1.000 149 Y HN 0.236 nan 8.280 nan 0.000 0.554 150 S N -0.116 115.693 115.700 0.181 0.000 2.423 150 S HA -0.147 4.323 4.470 0.001 0.000 0.231 150 S C 1.754 176.391 174.600 0.062 0.000 1.014 150 S CA 0.869 59.155 58.200 0.143 0.000 0.965 150 S CB -0.758 62.513 63.200 0.118 0.000 0.785 150 S HN 0.504 nan 8.310 nan 0.000 0.495 151 L N 0.501 121.716 121.223 -0.013 0.000 2.376 151 L HA 0.167 4.508 4.340 0.001 0.000 0.219 151 L C 1.861 178.685 176.870 -0.076 0.000 1.133 151 L CA 0.706 55.518 54.840 -0.046 0.000 0.816 151 L CB -0.391 41.629 42.059 -0.065 0.000 0.933 151 L HN 0.357 nan 8.230 nan 0.000 0.449 152 L N -0.433 120.729 121.223 -0.102 0.000 2.591 152 L HA 0.156 4.497 4.340 0.001 0.000 0.228 152 L C 1.320 178.122 176.870 -0.114 0.000 1.133 152 L CA 0.533 55.319 54.840 -0.090 0.000 0.880 152 L CB -0.351 41.666 42.059 -0.070 0.000 1.033 152 L HN 0.469 nan 8.230 nan 0.000 0.450 153 G N -0.074 108.692 108.800 -0.058 0.000 2.132 153 G HA2 -0.297 3.664 3.960 0.001 0.000 0.234 153 G HA3 -0.297 3.664 3.960 0.001 0.000 0.234 153 G C 0.027 174.852 174.900 -0.125 0.000 0.989 153 G CA -0.532 44.516 45.100 -0.088 0.000 0.676 153 G HN 0.227 nan 8.290 nan 0.000 0.522 154 F N 2.457 122.429 119.950 0.036 0.000 2.434 154 F HA 0.407 4.934 4.527 0.001 0.000 0.358 154 F C 1.307 177.138 175.800 0.052 0.000 1.136 154 F CA 0.058 58.086 58.000 0.046 0.000 1.157 154 F CB 0.974 39.992 39.000 0.030 0.000 1.167 154 F HN -0.049 nan 8.300 nan 0.000 0.539 155 T N 3.929 118.616 114.554 0.221 0.000 2.884 155 T HA 0.023 4.373 4.350 0.001 0.000 0.298 155 T C 0.058 174.843 174.700 0.142 0.000 0.998 155 T CA -0.371 61.824 62.100 0.158 0.000 1.124 155 T CB 0.640 69.597 68.868 0.148 0.000 0.931 155 T HN 0.515 nan 8.240 nan 0.000 0.531 156 Q N 2.000 121.848 119.800 0.080 0.000 2.311 156 Q HA 0.243 4.583 4.340 0.001 0.000 0.272 156 Q C 0.785 176.774 176.000 -0.019 0.000 1.012 156 Q CA 0.020 55.835 55.803 0.019 0.000 0.891 156 Q CB 0.322 29.064 28.738 0.007 0.000 1.201 156 Q HN 0.783 nan 8.270 nan 0.000 0.391 157 I N -0.190 120.328 120.570 -0.086 0.000 4.592 157 I HA 0.498 4.668 4.170 0.001 0.000 0.329 157 I C 0.537 176.535 176.117 -0.199 0.000 1.309 157 I CA -0.379 60.829 61.300 -0.154 0.000 1.243 157 I CB 1.111 39.011 38.000 -0.167 0.000 1.241 157 I HN 0.434 nan 8.210 nan 0.000 0.434 158 G N 1.248 109.902 108.800 -0.242 0.000 2.612 158 G HA2 0.767 4.728 3.960 0.001 0.000 0.298 158 G HA3 0.767 4.728 3.960 0.001 0.000 0.298 158 G C -0.808 174.075 174.900 -0.027 0.000 1.336 158 G CA -0.296 44.710 45.100 -0.155 0.000 0.953 158 G HN 0.318 nan 8.290 nan 0.000 0.482 159 A N 0.302 123.202 122.820 0.133 0.000 2.310 159 A HA 0.568 4.888 4.320 0.001 0.000 0.260 159 A C 0.249 177.926 177.584 0.154 0.000 1.112 159 A CA -0.418 51.681 52.037 0.105 0.000 0.804 159 A CB 0.487 19.533 19.000 0.075 0.000 1.081 159 A HN 1.436 nan 8.150 nan 0.000 0.499 160 L N 0.618 121.896 121.223 0.091 0.000 2.485 160 L HA 0.328 4.669 4.340 0.001 0.000 0.279 160 L C -0.035 176.886 176.870 0.085 0.000 1.124 160 L CA 1.031 55.925 54.840 0.089 0.000 0.888 160 L CB -0.910 41.185 42.059 0.061 0.000 1.217 160 L HN 0.600 nan 8.230 nan 0.000 0.464 161 K N 3.497 123.951 120.400 0.091 0.000 2.443 161 K HA 0.319 4.639 4.320 0.001 0.000 0.251 161 K C -1.088 175.542 176.600 0.051 0.000 0.972 161 K CA -1.010 55.296 56.287 0.032 0.000 0.833 161 K CB 1.606 34.047 32.500 -0.098 0.000 1.317 161 K HN 0.565 nan 8.250 nan 0.000 0.441 162 H N 1.989 121.051 119.070 -0.013 0.000 2.767 162 H HA 0.026 4.582 4.556 0.001 0.000 0.316 162 H C -1.168 174.199 175.328 0.066 0.000 1.059 162 H CA 0.229 56.295 56.048 0.031 0.000 1.461 162 H CB 0.447 30.225 29.762 0.026 0.000 1.475 162 H HN 0.407 nan 8.280 nan 0.000 0.531 163 Y N 5.047 125.024 120.300 -0.539 0.000 2.452 163 Y HA 0.163 4.713 4.550 0.001 0.000 0.348 163 Y C 1.266 176.870 175.900 -0.493 0.000 0.985 163 Y CA -0.323 57.551 58.100 -0.378 0.000 1.214 163 Y CB 0.884 39.212 38.460 -0.220 0.000 1.136 163 Y HN 0.883 nan 8.280 nan 0.000 0.523 164 G N 2.909 111.764 108.800 0.091 0.000 2.422 164 G HA2 -0.215 3.746 3.960 0.001 0.000 0.218 164 G HA3 -0.215 3.746 3.960 0.001 0.000 0.218 164 G C 1.401 176.282 174.900 -0.033 0.000 1.140 164 G CA 1.149 46.305 45.100 0.094 0.000 0.775 164 G HN 0.640 nan 8.290 nan 0.000 0.545 165 T N 0.530 114.971 114.554 -0.188 0.000 2.788 165 T HA -0.067 4.284 4.350 0.001 0.000 0.268 165 T C 2.269 176.816 174.700 -0.255 0.000 1.044 165 T CA 1.366 63.268 62.100 -0.330 0.000 1.139 165 T CB -0.015 68.448 68.868 -0.675 0.000 0.867 165 T HN 0.123 nan 8.240 nan 0.000 0.454 166 V N 0.694 120.392 119.914 -0.359 0.000 3.621 166 V HA 0.254 4.375 4.120 0.001 0.000 0.263 166 V C 0.772 176.804 176.094 -0.103 0.000 1.272 166 V CA 0.023 62.190 62.300 -0.222 0.000 1.080 166 V CB -0.691 30.895 31.823 -0.394 0.000 0.816 166 V HN 0.477 nan 8.190 nan 0.000 0.451 167 N N 1.011 119.646 118.700 -0.110 0.000 2.714 167 N HA -0.176 4.565 4.740 0.001 0.000 0.253 167 N C -0.522 175.022 175.510 0.057 0.000 1.024 167 N CA 0.902 53.984 53.050 0.054 0.000 0.726 167 N CB -0.974 37.607 38.487 0.157 0.000 0.908 167 N HN 0.821 nan 8.380 nan 0.000 0.542 168 A N -0.530 122.201 122.820 -0.149 0.000 2.612 168 A HA 0.736 5.056 4.320 0.001 0.000 0.293 168 A C -2.908 174.628 177.584 -0.080 0.000 1.075 168 A CA -1.095 50.921 52.037 -0.036 0.000 0.680 168 A CB 1.353 20.290 19.000 -0.105 0.000 1.279 168 A HN 0.075 nan 8.150 nan 0.000 0.411 169 P HA 0.488 nan 4.420 nan 0.000 0.269 169 P C -0.464 176.851 177.300 0.026 0.000 1.215 169 P CA 0.211 63.339 63.100 0.046 0.000 0.780 169 P CB 1.069 32.812 31.700 0.071 0.000 0.898 170 A N 2.346 125.196 122.820 0.050 0.000 2.549 170 A HA 0.749 5.069 4.320 0.001 0.000 0.297 170 A C -1.210 176.432 177.584 0.096 0.000 1.061 170 A CA -0.579 51.495 52.037 0.061 0.000 0.690 170 A CB 1.022 20.050 19.000 0.048 0.000 1.287 170 A HN 0.410 nan 8.150 nan 0.000 0.402 171 I N 1.176 121.762 120.570 0.027 0.000 2.509 171 I HA 0.585 4.755 4.170 0.001 0.000 0.293 171 I C 0.442 176.410 176.117 -0.250 0.000 1.020 171 I CA -0.739 60.537 61.300 -0.041 0.000 1.088 171 I CB 2.197 40.188 38.000 -0.016 0.000 1.267 171 I HN 0.769 nan 8.210 nan 0.000 0.430 172 A N 7.197 129.691 122.820 -0.543 0.000 2.252 172 A HA 0.689 5.009 4.320 0.001 0.000 0.309 172 A C -0.252 177.127 177.584 -0.343 0.000 1.285 172 A CA -0.462 51.147 52.037 -0.712 0.000 0.900 172 A CB 0.283 18.421 19.000 -1.437 0.000 1.157 172 A HN 0.735 nan 8.150 nan 0.000 0.536 173 R N 1.018 121.377 120.500 -0.234 0.000 2.854 173 R HA 0.820 5.160 4.340 0.001 0.000 0.271 173 R C -0.778 175.582 176.300 0.100 0.000 0.996 173 R CA -0.613 55.455 56.100 -0.052 0.000 0.961 173 R CB 2.493 32.760 30.300 -0.055 0.000 1.182 173 R HN 0.820 nan 8.270 nan 0.000 0.479 174 A N 1.716 124.735 122.820 0.330 0.000 2.549 174 A HA 0.593 4.913 4.320 0.001 0.000 0.297 174 A C -1.801 176.038 177.584 0.424 0.000 1.061 174 A CA -0.656 51.649 52.037 0.447 0.000 0.690 174 A CB 1.781 21.021 19.000 0.400 0.000 1.287 174 A HN 0.551 nan 8.150 nan 0.000 0.402 175 L N 1.270 122.655 121.223 0.271 0.000 2.356 175 L HA 0.638 4.978 4.340 0.001 0.000 0.277 175 L C -1.274 175.659 176.870 0.106 0.000 0.996 175 L CA -0.475 54.346 54.840 -0.031 0.000 0.822 175 L CB 1.397 43.073 42.059 -0.637 0.000 1.256 175 L HN 0.685 nan 8.230 nan 0.000 0.413 176 Y N 5.162 125.438 120.300 -0.040 0.000 2.680 176 Y HA 0.184 4.734 4.550 0.000 0.000 0.356 176 Y C 0.933 176.727 175.900 -0.177 0.000 1.122 176 Y CA -0.063 57.887 58.100 -0.250 0.000 1.509 176 Y CB 0.421 38.765 38.460 -0.194 0.000 1.245 176 Y HN 0.601 nan 8.280 nan 0.000 0.513 177 V N 8.052 127.748 119.914 -0.364 0.000 2.332 177 V HA -0.231 3.889 4.120 0.001 0.000 0.248 177 V C -0.519 175.413 176.094 -0.270 0.000 1.055 177 V CA 1.954 64.099 62.300 -0.259 0.000 1.038 177 V CB -1.470 30.226 31.823 -0.212 0.000 0.651 177 V HN 0.557 nan 8.190 nan 0.000 0.450 178 P HA -0.157 nan 4.420 nan 0.000 0.216 178 P C 0.351 177.466 177.300 -0.310 0.000 1.150 178 P CA 1.385 64.201 63.100 -0.474 0.000 0.843 178 P CB -0.070 31.180 31.700 -0.750 0.000 0.787 179 E N -0.813 119.169 120.200 -0.363 0.000 3.303 179 E HA 0.078 4.429 4.350 0.001 0.000 0.215 179 E C 0.530 177.051 176.600 -0.132 0.000 1.181 179 E CA -0.540 55.743 56.400 -0.195 0.000 0.998 179 E CB -0.260 29.388 29.700 -0.086 0.000 1.312 179 E HN 0.393 nan 8.360 nan 0.000 0.412 180 W N 2.638 123.830 121.300 -0.179 0.000 2.576 180 W HA -0.024 4.636 4.660 0.000 0.000 0.270 180 W C 1.118 177.558 176.519 -0.132 0.000 1.255 180 W CA 0.242 57.486 57.345 -0.169 0.000 1.314 180 W CB -0.370 28.976 29.460 -0.189 0.000 1.101 180 W HN 0.190 nan 8.180 nan 0.000 0.595 181 R N 1.644 121.541 120.500 -1.004 0.000 2.275 181 R HA 0.007 4.348 4.340 0.001 0.000 0.199 181 R C 2.120 178.165 176.300 -0.425 0.000 0.989 181 R CA 1.360 56.929 56.100 -0.885 0.000 1.016 181 R CB -0.874 28.693 30.300 -1.221 0.000 0.918 181 R HN 0.142 nan 8.270 nan 0.000 0.473 182 S N 0.697 116.206 115.700 -0.318 0.000 2.461 182 S HA -0.055 4.415 4.470 0.001 0.000 0.228 182 S C 1.688 176.216 174.600 -0.120 0.000 1.005 182 S CA 0.377 58.464 58.200 -0.188 0.000 0.942 182 S CB 0.171 63.289 63.200 -0.136 0.000 0.776 182 S HN 0.391 nan 8.310 nan 0.000 0.514 183 Q N 0.293 120.034 119.800 -0.098 0.000 2.350 183 Q HA 0.260 4.600 4.340 0.001 0.000 0.225 183 Q C -0.240 175.727 176.000 -0.056 0.000 0.878 183 Q CA 0.252 56.024 55.803 -0.051 0.000 0.935 183 Q CB 0.756 29.486 28.738 -0.014 0.000 1.099 183 Q HN 0.345 nan 8.270 nan 0.000 0.527 184 T N 0.809 115.320 114.554 -0.071 0.000 2.767 184 T HA 0.257 4.607 4.350 0.001 0.000 0.288 184 T C 0.880 175.534 174.700 -0.075 0.000 0.963 184 T CA -0.244 61.829 62.100 -0.044 0.000 1.019 184 T CB 0.950 69.836 68.868 0.030 0.000 0.923 184 T HN 0.160 nan 8.240 nan 0.000 0.468 185 L N 3.496 124.685 121.223 -0.057 0.000 2.549 185 L HA 0.074 4.415 4.340 0.001 0.000 0.229 185 L C 1.291 178.076 176.870 -0.142 0.000 1.158 185 L CA 0.878 55.663 54.840 -0.092 0.000 0.842 185 L CB -0.176 41.863 42.059 -0.034 0.000 0.952 185 L HN 0.607 nan 8.230 nan 0.000 0.452 186 L N -1.283 119.921 121.223 -0.033 0.000 2.728 186 L HA 0.214 4.555 4.340 0.001 0.000 0.235 186 L C 1.746 178.611 176.870 -0.008 0.000 1.197 186 L CA -0.126 54.770 54.840 0.093 0.000 0.992 186 L CB -0.302 41.898 42.059 0.234 0.000 1.263 186 L HN 0.050 nan 8.230 nan 0.000 0.484 187 A N -0.845 121.863 122.820 -0.187 0.000 2.343 187 A HA 0.098 4.419 4.320 0.001 0.000 0.223 187 A C 1.960 179.400 177.584 -0.240 0.000 1.214 187 A CA 0.034 51.961 52.037 -0.183 0.000 0.900 187 A CB 0.194 19.047 19.000 -0.245 0.000 0.942 187 A HN 0.328 nan 8.150 nan 0.000 0.507 188 Q N -0.992 118.558 119.800 -0.416 0.000 2.432 188 Q HA 0.164 4.504 4.340 0.001 0.000 0.205 188 Q C 0.228 176.067 176.000 -0.267 0.000 0.945 188 Q CA 0.813 56.390 55.803 -0.376 0.000 0.924 188 Q CB -0.303 28.159 28.738 -0.460 0.000 1.016 188 Q HN 0.792 nan 8.270 nan 0.000 0.503 189 F N 0.458 120.398 119.950 -0.017 0.000 2.676 189 F HA 0.231 4.759 4.527 0.001 0.000 0.300 189 F C 0.589 176.388 175.800 -0.001 0.000 1.160 189 F CA -0.558 57.439 58.000 -0.006 0.000 1.401 189 F CB -0.070 38.932 39.000 0.003 0.000 1.037 189 F HN 0.047 nan 8.300 nan 0.000 0.522 190 M N 0.000 119.655 119.600 0.091 0.000 2.572 190 M HA 0.000 4.480 4.480 0.001 0.000 0.227 190 M CA 0.000 55.334 55.300 0.056 0.000 0.988 190 M CB 0.000 32.636 32.600 0.061 0.000 1.302 190 M HN 0.000 nan 8.290 nan 0.000 0.411