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 1vs5_1_G DATA FIRST_RESID 2 DATA SEQUENCE RRRVIGQRKI LPDPKFGSEL LAKFVNILMV DGKKSTAESI VYSALETLAQ DATA SEQUENCE RSGKSELEAF EVALENVRPT VEVKSRRVGG STYQVPVEVR PVRRNALAMR DATA SEQUENCE WIVEAARKRG DKSMALRLAN ELSDAAENKG TAVKKREDVH RMAEANKAFA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.303 176.300 0.004 0.000 0.893 2 R CA 0.000 56.102 56.100 0.004 0.000 0.921 2 R CB 0.000 30.302 30.300 0.003 0.000 0.687 3 R N 1.619 122.122 120.500 0.004 0.000 2.290 3 R HA 0.189 4.529 4.340 0.000 0.000 0.197 3 R C -0.066 176.237 176.300 0.004 0.000 0.913 3 R CA -0.087 56.015 56.100 0.004 0.000 1.040 3 R CB 0.124 30.426 30.300 0.003 0.000 0.992 3 R HN 0.064 nan 8.270 nan 0.000 0.500 4 R N 1.217 121.719 120.500 0.004 0.000 2.538 4 R HA -0.058 4.282 4.340 0.000 0.000 0.273 4 R C -0.790 175.513 176.300 0.005 0.000 0.967 4 R CA 0.759 56.862 56.100 0.004 0.000 1.101 4 R CB 0.304 30.607 30.300 0.005 0.000 0.908 4 R HN 0.019 nan 8.270 nan 0.000 0.411 5 V N 5.190 125.107 119.914 0.005 0.000 2.555 5 V HA 0.447 4.567 4.120 0.000 0.000 0.283 5 V C 0.006 176.103 176.094 0.005 0.000 1.020 5 V CA -0.453 61.849 62.300 0.005 0.000 0.883 5 V CB 0.035 31.861 31.823 0.004 0.000 1.030 5 V HN 0.850 nan 8.190 nan 0.000 0.448 6 I N 2.074 122.647 120.570 0.005 0.000 4.222 6 I HA 1.097 5.267 4.170 0.000 0.000 0.237 6 I C 0.609 176.730 176.117 0.006 0.000 0.983 6 I CA -0.644 60.659 61.300 0.005 0.000 1.516 6 I CB 1.082 39.085 38.000 0.005 0.000 1.243 6 I HN 0.629 nan 8.210 nan 0.000 0.394 7 G N 0.097 108.900 108.800 0.006 0.000 2.667 7 G HA2 0.497 4.457 3.960 0.000 0.000 0.310 7 G HA3 0.497 4.457 3.960 0.000 0.000 0.310 7 G C -1.596 173.309 174.900 0.008 0.000 1.259 7 G CA -0.567 44.537 45.100 0.007 0.000 1.019 7 G HN 0.723 nan 8.290 nan 0.000 0.496 8 Q N -0.632 119.173 119.800 0.008 0.000 2.312 8 Q HA 0.261 4.601 4.340 0.000 0.000 0.236 8 Q C 0.222 176.228 176.000 0.011 0.000 0.965 8 Q CA -0.666 55.143 55.803 0.010 0.000 0.894 8 Q CB 0.857 29.602 28.738 0.011 0.000 1.225 8 Q HN 0.485 nan 8.270 nan 0.000 0.478 9 R N 3.149 123.656 120.500 0.012 0.000 2.441 9 R HA 0.026 4.366 4.340 0.000 0.000 0.300 9 R C -0.653 175.656 176.300 0.015 0.000 1.284 9 R CA -0.119 55.989 56.100 0.013 0.000 1.069 9 R CB 0.014 30.322 30.300 0.013 0.000 1.087 9 R HN 0.335 nan 8.270 nan 0.000 0.519 10 K N 4.801 125.210 120.400 0.015 0.000 2.402 10 K HA -0.022 4.298 4.320 0.000 0.000 0.279 10 K C -0.410 176.201 176.600 0.019 0.000 1.082 10 K CA -0.030 56.267 56.287 0.017 0.000 1.080 10 K CB 0.093 32.601 32.500 0.014 0.000 0.899 10 K HN 0.432 nan 8.250 nan 0.000 0.469 11 I N 2.541 123.125 120.570 0.023 0.000 2.677 11 I HA 0.275 4.445 4.170 0.000 0.000 0.305 11 I C -0.266 175.867 176.117 0.028 0.000 0.988 11 I CA -0.880 60.435 61.300 0.026 0.000 1.260 11 I CB 0.341 38.360 38.000 0.033 0.000 1.410 11 I HN 0.247 nan 8.210 nan 0.000 0.523 12 L N 5.046 126.285 121.223 0.027 0.000 2.367 12 L HA 0.358 4.698 4.340 0.000 0.000 0.275 12 L C -1.825 175.068 176.870 0.038 0.000 1.129 12 L CA -1.211 53.646 54.840 0.028 0.000 0.839 12 L CB -0.017 42.055 42.059 0.022 0.000 1.133 12 L HN 0.567 nan 8.230 nan 0.000 0.453 13 P HA -0.037 nan 4.420 nan 0.000 0.270 13 P C -0.365 176.975 177.300 0.066 0.000 1.227 13 P CA -0.407 62.725 63.100 0.053 0.000 0.788 13 P CB 0.716 32.446 31.700 0.049 0.000 0.926 14 D N 1.029 121.484 120.400 0.091 0.000 2.474 14 D HA -0.065 4.575 4.640 0.000 0.000 0.232 14 D C -0.776 175.594 176.300 0.117 0.000 1.177 14 D CA -0.564 53.515 54.000 0.132 0.000 0.876 14 D CB 0.353 41.273 40.800 0.199 0.000 1.208 14 D HN 0.268 nan 8.370 nan 0.000 0.464 15 P HA -0.180 nan 4.420 nan 0.000 0.220 15 P C 0.757 178.068 177.300 0.017 0.000 1.148 15 P CA 1.156 64.275 63.100 0.032 0.000 0.803 15 P CB 0.389 32.073 31.700 -0.027 0.000 0.782 16 K N -0.245 120.207 120.400 0.088 0.000 2.290 16 K HA 0.134 4.454 4.320 0.000 0.000 0.225 16 K C 2.068 178.598 176.600 -0.116 0.000 1.060 16 K CA 0.551 56.801 56.287 -0.062 0.000 0.903 16 K CB -0.943 31.498 32.500 -0.098 0.000 1.158 16 K HN -0.054 nan 8.250 nan 0.000 0.460 17 F N 1.563 121.554 119.950 0.068 0.000 2.365 17 F HA 0.139 4.666 4.527 0.000 0.000 0.300 17 F C 1.223 177.029 175.800 0.009 0.000 1.090 17 F CA 0.815 58.825 58.000 0.016 0.000 1.408 17 F CB -0.871 38.114 39.000 -0.025 0.000 1.060 17 F HN 0.378 nan 8.300 nan 0.000 0.534 18 G N 1.480 110.399 108.800 0.198 0.000 2.349 18 G HA2 -0.014 3.946 3.960 0.000 0.000 0.223 18 G HA3 -0.014 3.946 3.960 0.000 0.000 0.223 18 G C -0.231 174.728 174.900 0.098 0.000 0.736 18 G CA 0.281 45.449 45.100 0.114 0.000 1.073 18 G HN 0.790 nan 8.290 nan 0.000 0.308 19 S N 0.585 116.333 115.700 0.081 0.000 2.626 19 S HA 0.547 5.017 4.470 0.000 0.000 0.275 19 S C 0.615 175.242 174.600 0.045 0.000 1.175 19 S CA -0.024 58.206 58.200 0.051 0.000 0.982 19 S CB 1.830 65.046 63.200 0.028 0.000 1.093 19 S HN 0.509 nan 8.310 nan 0.000 0.472 20 E N 1.780 122.006 120.200 0.044 0.000 2.187 20 E HA -0.229 4.121 4.350 0.000 0.000 0.199 20 E C 1.774 178.411 176.600 0.060 0.000 1.004 20 E CA 1.994 58.423 56.400 0.048 0.000 0.813 20 E CB -0.756 28.967 29.700 0.039 0.000 0.736 20 E HN 0.815 nan 8.360 nan 0.000 0.468 21 L N -0.496 120.761 121.223 0.057 0.000 1.948 21 L HA -0.163 4.177 4.340 0.000 0.000 0.212 21 L C 2.465 179.390 176.870 0.092 0.000 1.074 21 L CA 1.048 55.939 54.840 0.085 0.000 0.753 21 L CB -0.905 41.208 42.059 0.089 0.000 0.888 21 L HN 0.066 nan 8.230 nan 0.000 0.432 22 L N 0.465 121.670 121.223 -0.029 0.000 2.265 22 L HA -0.114 4.226 4.340 0.000 0.000 0.215 22 L C 2.754 179.675 176.870 0.086 0.000 1.117 22 L CA 1.858 56.611 54.840 -0.146 0.000 0.782 22 L CB -1.322 40.553 42.059 -0.307 0.000 0.914 22 L HN 0.475 nan 8.230 nan 0.000 0.441 23 A N 0.084 122.956 122.820 0.087 0.000 1.824 23 A HA -0.277 4.043 4.320 0.000 0.000 0.215 23 A C 2.341 179.995 177.584 0.118 0.000 1.209 23 A CA 1.855 53.950 52.037 0.098 0.000 0.614 23 A CB -0.660 18.383 19.000 0.071 0.000 0.852 23 A HN 0.339 nan 8.150 nan 0.000 0.447 24 K N -1.549 118.918 120.400 0.113 0.000 2.360 24 K HA -0.165 4.155 4.320 0.000 0.000 0.201 24 K C 1.577 178.259 176.600 0.136 0.000 1.046 24 K CA 1.265 57.612 56.287 0.100 0.000 0.940 24 K CB -0.317 32.235 32.500 0.087 0.000 0.748 24 K HN 0.454 nan 8.250 nan 0.000 0.465 25 F N 0.648 120.618 119.950 0.033 0.000 2.113 25 F HA -0.190 4.337 4.527 0.000 0.000 0.297 25 F C 1.866 177.686 175.800 0.033 0.000 1.103 25 F CA 1.571 59.599 58.000 0.048 0.000 1.248 25 F CB -0.427 38.587 39.000 0.023 0.000 0.999 25 F HN -0.065 nan 8.300 nan 0.000 0.475 26 V N -0.628 119.333 119.914 0.079 0.000 2.515 26 V HA -0.202 3.918 4.120 0.000 0.000 0.250 26 V C 2.021 178.084 176.094 -0.052 0.000 1.058 26 V CA 2.162 64.454 62.300 -0.012 0.000 1.064 26 V CB -0.950 30.921 31.823 0.080 0.000 0.675 26 V HN 0.349 nan 8.190 nan 0.000 0.461 27 N N 1.159 119.848 118.700 -0.017 0.000 2.135 27 N HA 0.071 4.811 4.740 0.000 0.000 0.186 27 N C 1.844 177.326 175.510 -0.046 0.000 1.027 27 N CA 2.089 55.128 53.050 -0.018 0.000 0.849 27 N CB -0.362 38.130 38.487 0.008 0.000 1.002 27 N HN 0.537 nan 8.380 nan 0.000 0.425 28 I N 0.788 121.318 120.570 -0.067 0.000 2.567 28 I HA -0.194 3.977 4.170 0.000 0.000 0.257 28 I C 2.086 178.126 176.117 -0.128 0.000 1.184 28 I CA 0.605 61.858 61.300 -0.078 0.000 1.451 28 I CB -0.023 37.935 38.000 -0.071 0.000 1.089 28 I HN 0.063 nan 8.210 nan 0.000 0.441 29 L N -0.144 120.959 121.223 -0.199 0.000 2.298 29 L HA 0.150 4.490 4.340 0.000 0.000 0.209 29 L C 1.277 178.087 176.870 -0.099 0.000 1.084 29 L CA 0.626 55.347 54.840 -0.198 0.000 0.816 29 L CB 0.067 41.935 42.059 -0.318 0.000 0.967 29 L HN 0.074 nan 8.230 nan 0.000 0.460 30 M N 0.382 119.938 119.600 -0.073 0.000 2.247 30 M HA 0.186 4.666 4.480 0.000 0.000 0.318 30 M C -0.733 175.551 176.300 -0.027 0.000 1.054 30 M CA 0.576 55.854 55.300 -0.037 0.000 1.117 30 M CB 0.587 33.173 32.600 -0.023 0.000 1.515 30 M HN 0.046 nan 8.290 nan 0.000 0.442 31 V N 3.593 123.497 119.914 -0.016 0.000 3.048 31 V HA 0.274 4.394 4.120 0.000 0.000 0.303 31 V C -0.903 175.188 176.094 -0.006 0.000 1.214 31 V CA -0.241 62.053 62.300 -0.011 0.000 0.984 31 V CB 2.084 33.901 31.823 -0.010 0.000 1.054 31 V HN 1.023 nan 8.190 nan 0.000 0.430 32 D N 3.749 124.146 120.400 -0.004 0.000 2.882 32 D HA -0.175 4.465 4.640 0.000 0.000 0.229 32 D C 1.198 177.496 176.300 -0.002 0.000 1.167 32 D CA 2.414 56.413 54.000 -0.002 0.000 0.759 32 D CB -1.114 39.685 40.800 -0.002 0.000 1.088 32 D HN 1.833 nan 8.370 nan 0.000 0.425 33 G N -0.184 108.614 108.800 -0.003 0.000 2.200 33 G HA2 -0.419 3.541 3.960 0.000 0.000 0.267 33 G HA3 -0.419 3.541 3.960 0.000 0.000 0.267 33 G C 0.561 175.459 174.900 -0.003 0.000 0.993 33 G CA 0.884 45.982 45.100 -0.003 0.000 0.701 33 G HN 0.519 nan 8.290 nan 0.000 0.524 34 K N 0.150 120.548 120.400 -0.003 0.000 3.226 34 K HA 0.265 4.585 4.320 0.000 0.000 0.268 34 K C 1.685 178.283 176.600 -0.003 0.000 1.217 34 K CA 0.187 56.472 56.287 -0.003 0.000 1.242 34 K CB 0.370 32.869 32.500 -0.002 0.000 1.389 34 K HN 0.369 nan 8.250 nan 0.000 0.406 35 K N 1.018 121.416 120.400 -0.003 0.000 2.163 35 K HA -0.297 4.023 4.320 0.000 0.000 0.210 35 K C 2.129 178.728 176.600 -0.001 0.000 1.048 35 K CA 1.963 58.249 56.287 -0.002 0.000 0.928 35 K CB -0.066 32.434 32.500 -0.000 0.000 0.716 35 K HN 0.225 nan 8.250 nan 0.000 0.459 36 S N -0.568 115.129 115.700 -0.006 0.000 2.354 36 S HA -0.177 4.293 4.470 0.000 0.000 0.219 36 S C 1.797 176.395 174.600 -0.002 0.000 1.035 36 S CA 2.246 60.440 58.200 -0.010 0.000 1.037 36 S CB -0.668 62.523 63.200 -0.014 0.000 0.956 36 S HN 0.534 nan 8.310 nan 0.000 0.428 37 T N 2.349 116.904 114.554 0.001 0.000 2.699 37 T HA -0.109 4.241 4.350 0.000 0.000 0.268 37 T C 1.983 176.693 174.700 0.017 0.000 1.036 37 T CA 1.500 63.605 62.100 0.009 0.000 1.147 37 T CB -0.893 67.978 68.868 0.006 0.000 0.862 37 T HN 0.569 nan 8.240 nan 0.000 0.446 38 A N 1.694 124.521 122.820 0.011 0.000 1.841 38 A HA -0.196 4.124 4.320 0.000 0.000 0.216 38 A C 2.228 179.835 177.584 0.038 0.000 1.199 38 A CA 1.922 53.965 52.037 0.010 0.000 0.621 38 A CB -0.766 18.231 19.000 -0.005 0.000 0.835 38 A HN 0.578 nan 8.150 nan 0.000 0.445 39 E N -0.161 120.066 120.200 0.045 0.000 2.038 39 E HA -0.143 4.207 4.350 0.000 0.000 0.195 39 E C 2.265 178.938 176.600 0.121 0.000 1.000 39 E CA 1.472 57.926 56.400 0.090 0.000 0.803 39 E CB -0.242 29.488 29.700 0.050 0.000 0.750 39 E HN 0.560 nan 8.360 nan 0.000 0.448 40 S N 0.454 116.190 115.700 0.059 0.000 2.465 40 S HA -0.138 4.332 4.470 0.000 0.000 0.241 40 S C 1.801 176.461 174.600 0.099 0.000 1.000 40 S CA 0.616 58.855 58.200 0.064 0.000 0.964 40 S CB -0.038 63.173 63.200 0.019 0.000 0.763 40 S HN 0.160 nan 8.310 nan 0.000 0.512 41 I N -0.236 120.387 120.570 0.088 0.000 2.867 41 I HA 0.141 4.311 4.170 0.000 0.000 0.265 41 I C 1.848 178.026 176.117 0.102 0.000 1.162 41 I CA 0.632 61.980 61.300 0.080 0.000 1.471 41 I CB 0.130 38.159 38.000 0.049 0.000 1.123 41 I HN 0.065 nan 8.210 nan 0.000 0.440 42 V N -0.848 119.143 119.914 0.128 0.000 2.825 42 V HA -0.157 3.963 4.120 0.000 0.000 0.246 42 V C 2.045 178.242 176.094 0.172 0.000 1.068 42 V CA 0.864 63.255 62.300 0.151 0.000 1.088 42 V CB -0.327 31.598 31.823 0.170 0.000 0.733 42 V HN 0.510 nan 8.190 nan 0.000 0.468 43 Y N 1.537 121.888 120.300 0.085 0.000 2.315 43 Y HA -0.250 4.300 4.550 0.000 0.000 0.288 43 Y C 2.648 178.599 175.900 0.086 0.000 1.154 43 Y CA 1.973 60.130 58.100 0.095 0.000 1.229 43 Y CB -0.007 38.506 38.460 0.088 0.000 0.980 43 Y HN 0.471 nan 8.280 nan 0.000 0.540 44 S N -0.264 115.552 115.700 0.193 0.000 2.336 44 S HA -0.068 4.402 4.470 0.000 0.000 0.216 44 S C 2.301 176.928 174.600 0.045 0.000 1.032 44 S CA 0.592 58.862 58.200 0.117 0.000 0.973 44 S CB -1.178 62.096 63.200 0.123 0.000 0.888 44 S HN 0.409 nan 8.310 nan 0.000 0.455 45 A N 1.939 124.795 122.820 0.060 0.000 2.024 45 A HA 0.050 4.370 4.320 0.000 0.000 0.220 45 A C 2.249 179.845 177.584 0.020 0.000 1.164 45 A CA 1.360 53.426 52.037 0.048 0.000 0.643 45 A CB -0.836 18.208 19.000 0.073 0.000 0.806 45 A HN 0.508 nan 8.150 nan 0.000 0.451 46 L N -0.829 120.386 121.223 -0.014 0.000 2.141 46 L HA -0.055 4.285 4.340 0.000 0.000 0.209 46 L C 1.925 178.727 176.870 -0.113 0.000 1.094 46 L CA 1.976 56.762 54.840 -0.090 0.000 0.763 46 L CB -0.713 41.232 42.059 -0.189 0.000 0.908 46 L HN 0.347 nan 8.230 nan 0.000 0.437 47 E N -0.776 119.360 120.200 -0.107 0.000 2.276 47 E HA -0.037 4.313 4.350 0.000 0.000 0.193 47 E C 1.987 178.574 176.600 -0.023 0.000 0.983 47 E CA 1.091 57.449 56.400 -0.071 0.000 0.861 47 E CB 0.089 29.736 29.700 -0.088 0.000 0.817 47 E HN 0.578 nan 8.360 nan 0.000 0.485 48 T N -0.426 114.124 114.554 -0.007 0.000 2.946 48 T HA -0.109 4.241 4.350 0.000 0.000 0.271 48 T C 2.021 176.725 174.700 0.007 0.000 1.104 48 T CA 0.639 62.745 62.100 0.010 0.000 1.114 48 T CB -0.428 68.453 68.868 0.021 0.000 0.867 48 T HN 0.094 nan 8.240 nan 0.000 0.513 49 L N 0.633 121.855 121.223 -0.001 0.000 2.261 49 L HA -0.071 4.269 4.340 0.000 0.000 0.216 49 L C 3.242 180.112 176.870 0.000 0.000 1.114 49 L CA 0.951 55.791 54.840 -0.000 0.000 0.777 49 L CB -0.936 41.117 42.059 -0.010 0.000 0.910 49 L HN 0.402 nan 8.230 nan 0.000 0.440 50 A N 0.248 123.068 122.820 0.000 0.000 1.859 50 A HA -0.345 3.975 4.320 0.000 0.000 0.217 50 A C 2.256 179.844 177.584 0.007 0.000 1.198 50 A CA 2.228 54.268 52.037 0.004 0.000 0.629 50 A CB -0.684 18.320 19.000 0.008 0.000 0.830 50 A HN 0.446 nan 8.150 nan 0.000 0.446 51 Q N -0.979 118.826 119.800 0.009 0.000 2.096 51 Q HA -0.204 4.136 4.340 0.000 0.000 0.204 51 Q C 2.017 178.022 176.000 0.009 0.000 0.982 51 Q CA 1.962 57.771 55.803 0.010 0.000 0.850 51 Q CB -0.141 28.604 28.738 0.012 0.000 0.901 51 Q HN 0.444 nan 8.270 nan 0.000 0.422 52 R N -0.438 120.067 120.500 0.009 0.000 2.285 52 R HA 0.005 4.345 4.340 0.000 0.000 0.213 52 R C 1.341 177.644 176.300 0.005 0.000 1.068 52 R CA 1.115 57.220 56.100 0.008 0.000 1.004 52 R CB 0.085 30.390 30.300 0.010 0.000 0.873 52 R HN 0.567 nan 8.270 nan 0.000 0.467 53 S N -4.772 110.930 115.700 0.004 0.000 4.585 53 S HA 0.446 4.916 4.470 0.000 0.000 0.155 53 S C 1.150 175.752 174.600 0.003 0.000 0.954 53 S CA 0.153 58.354 58.200 0.002 0.000 1.213 53 S CB 0.633 63.833 63.200 -0.000 0.000 1.901 53 S HN 0.165 nan 8.310 nan 0.000 0.805 54 G N 1.904 110.706 108.800 0.003 0.000 2.321 54 G HA2 0.045 4.005 3.960 0.000 0.000 0.174 54 G HA3 0.045 4.005 3.960 0.000 0.000 0.174 54 G C -0.110 174.793 174.900 0.005 0.000 1.008 54 G CA 0.146 45.249 45.100 0.005 0.000 0.739 54 G HN 0.794 nan 8.290 nan 0.000 0.502 55 K N -0.098 120.304 120.400 0.004 0.000 2.400 55 K HA 0.712 5.032 4.320 0.000 0.000 0.249 55 K C 0.080 176.685 176.600 0.008 0.000 1.069 55 K CA -0.544 55.746 56.287 0.005 0.000 0.965 55 K CB 0.191 32.691 32.500 0.001 0.000 1.365 55 K HN 0.067 nan 8.250 nan 0.000 0.539 56 S N 2.181 117.887 115.700 0.010 0.000 2.962 56 S HA 0.022 4.492 4.470 0.000 0.000 0.320 56 S C -0.498 174.104 174.600 0.005 0.000 1.186 56 S CA -0.160 58.051 58.200 0.018 0.000 1.180 56 S CB -0.545 62.668 63.200 0.022 0.000 1.491 56 S HN 0.284 nan 8.310 nan 0.000 0.556 57 E N 2.529 122.729 120.200 0.001 0.000 1.855 57 E HA 0.069 4.419 4.350 0.000 0.000 0.259 57 E C 0.357 176.905 176.600 -0.088 0.000 1.229 57 E CA 0.050 56.430 56.400 -0.033 0.000 1.042 57 E CB 0.122 29.803 29.700 -0.032 0.000 1.079 57 E HN 0.519 nan 8.360 nan 0.000 0.434 58 L N 1.450 122.614 121.223 -0.098 0.000 2.481 58 L HA 0.108 4.448 4.340 0.000 0.000 0.253 58 L C 1.081 177.885 176.870 -0.109 0.000 1.071 58 L CA 0.746 55.472 54.840 -0.190 0.000 1.189 58 L CB 0.345 42.340 42.059 -0.107 0.000 2.356 58 L HN 0.020 nan 8.230 nan 0.000 0.545 59 E N 0.654 120.825 120.200 -0.048 0.000 2.230 59 E HA 0.238 4.588 4.350 0.000 0.000 0.192 59 E C 2.129 178.716 176.600 -0.021 0.000 0.987 59 E CA 1.016 57.401 56.400 -0.025 0.000 0.841 59 E CB -0.305 29.383 29.700 -0.021 0.000 0.783 59 E HN 0.528 nan 8.360 nan 0.000 0.481 60 A N 0.677 123.485 122.820 -0.021 0.000 1.986 60 A HA -0.220 4.101 4.320 0.000 0.000 0.220 60 A C 1.983 179.556 177.584 -0.018 0.000 1.171 60 A CA 1.265 53.289 52.037 -0.022 0.000 0.640 60 A CB -0.804 18.186 19.000 -0.017 0.000 0.811 60 A HN 0.343 nan 8.150 nan 0.000 0.451 61 F N 0.774 120.621 119.950 -0.173 0.000 2.043 61 F HA -0.212 4.315 4.527 0.000 0.000 0.297 61 F C 2.202 177.892 175.800 -0.182 0.000 1.121 61 F CA 2.334 60.202 58.000 -0.221 0.000 1.199 61 F CB -0.567 38.237 39.000 -0.326 0.000 0.968 61 F HN 0.449 nan 8.300 nan 0.000 0.478 62 E N -0.043 120.017 120.200 -0.234 0.000 2.038 62 E HA -0.199 4.151 4.350 0.000 0.000 0.195 62 E C 2.175 178.624 176.600 -0.251 0.000 1.000 62 E CA 2.065 58.286 56.400 -0.299 0.000 0.803 62 E CB -0.248 29.381 29.700 -0.117 0.000 0.750 62 E HN 0.330 nan 8.360 nan 0.000 0.448 63 V N 1.323 121.144 119.914 -0.155 0.000 2.332 63 V HA -0.286 3.834 4.120 0.000 0.000 0.248 63 V C 2.499 178.514 176.094 -0.133 0.000 1.055 63 V CA 1.862 64.093 62.300 -0.116 0.000 1.038 63 V CB -0.998 30.782 31.823 -0.073 0.000 0.651 63 V HN 0.415 nan 8.190 nan 0.000 0.450 64 A N -0.211 122.512 122.820 -0.161 0.000 1.930 64 A HA -0.110 4.210 4.320 0.000 0.000 0.217 64 A C 2.081 179.554 177.584 -0.185 0.000 1.175 64 A CA 1.661 53.613 52.037 -0.143 0.000 0.627 64 A CB -0.468 18.459 19.000 -0.121 0.000 0.815 64 A HN 0.442 nan 8.150 nan 0.000 0.443 65 L N -0.115 120.914 121.223 -0.324 0.000 2.217 65 L HA -0.058 4.282 4.340 0.000 0.000 0.211 65 L C 2.212 178.963 176.870 -0.199 0.000 1.107 65 L CA 1.529 56.179 54.840 -0.316 0.000 0.783 65 L CB -0.672 41.074 42.059 -0.521 0.000 0.919 65 L HN 0.448 nan 8.230 nan 0.000 0.442 66 E N -0.371 119.726 120.200 -0.172 0.000 2.130 66 E HA -0.220 4.130 4.350 0.000 0.000 0.196 66 E C 1.441 177.996 176.600 -0.075 0.000 0.998 66 E CA 1.072 57.404 56.400 -0.113 0.000 0.806 66 E CB -0.165 29.478 29.700 -0.095 0.000 0.738 66 E HN 0.479 nan 8.360 nan 0.000 0.459 67 N N 0.248 118.910 118.700 -0.064 0.000 2.521 67 N HA -0.047 4.693 4.740 0.000 0.000 0.188 67 N C 0.502 176.017 175.510 0.010 0.000 1.146 67 N CA 0.549 53.582 53.050 -0.028 0.000 0.893 67 N CB 0.933 39.407 38.487 -0.022 0.000 0.975 67 N HN 0.020 nan 8.380 nan 0.000 0.451 68 V N -0.024 119.884 119.914 -0.011 0.000 3.166 68 V HA 0.246 4.366 4.120 0.000 0.000 0.332 68 V C 0.342 176.390 176.094 -0.076 0.000 1.434 68 V CA -0.171 62.153 62.300 0.040 0.000 1.121 68 V CB 0.185 32.034 31.823 0.044 0.000 1.062 68 V HN -0.001 nan 8.190 nan 0.000 0.489 69 R N 3.183 123.637 120.500 -0.075 0.000 2.280 69 R HA 0.371 4.711 4.340 0.000 0.000 0.326 69 R C -2.449 173.842 176.300 -0.015 0.000 1.080 69 R CA -1.406 54.620 56.100 -0.122 0.000 1.002 69 R CB 1.321 31.555 30.300 -0.110 0.000 1.136 69 R HN 0.297 nan 8.270 nan 0.000 0.509 70 P HA 0.055 nan 4.420 nan 0.000 0.274 70 P C 0.036 177.366 177.300 0.051 0.000 1.256 70 P CA -0.137 63.052 63.100 0.149 0.000 0.795 70 P CB 1.276 33.017 31.700 0.068 0.000 1.038 71 T N -1.462 113.139 114.554 0.078 0.000 3.475 71 T HA 0.377 4.727 4.350 0.000 0.000 0.310 71 T C -0.879 173.816 174.700 -0.007 0.000 0.963 71 T CA -0.216 61.903 62.100 0.031 0.000 0.985 71 T CB -0.687 68.222 68.868 0.067 0.000 1.198 71 T HN 0.332 nan 8.240 nan 0.000 0.508 72 V N 0.354 120.214 119.914 -0.091 0.000 2.903 72 V HA 0.744 4.864 4.120 0.000 0.000 0.289 72 V C -1.141 174.881 176.094 -0.120 0.000 1.355 72 V CA -1.188 61.061 62.300 -0.086 0.000 0.953 72 V CB 1.390 33.182 31.823 -0.051 0.000 1.102 72 V HN 0.479 nan 8.190 nan 0.000 0.435 73 E N 3.204 123.375 120.200 -0.049 0.000 2.445 73 E HA 0.872 5.222 4.350 0.000 0.000 0.273 73 E C -1.261 175.336 176.600 -0.004 0.000 0.961 73 E CA -1.023 55.364 56.400 -0.021 0.000 0.807 73 E CB 2.536 32.245 29.700 0.015 0.000 1.362 73 E HN 0.480 nan 8.360 nan 0.000 0.453 74 V N 0.189 120.108 119.914 0.008 0.000 3.369 74 V HA 0.544 4.664 4.120 0.000 0.000 0.309 74 V C -0.329 175.774 176.094 0.014 0.000 1.069 74 V CA -0.726 61.582 62.300 0.013 0.000 1.042 74 V CB 0.965 32.799 31.823 0.019 0.000 1.192 74 V HN 0.772 nan 8.190 nan 0.000 0.447 75 K N 0.560 120.968 120.400 0.012 0.000 2.599 75 K HA 0.219 4.539 4.320 0.000 0.000 0.300 75 K C -0.620 175.988 176.600 0.013 0.000 1.437 75 K CA 0.220 56.515 56.287 0.013 0.000 0.989 75 K CB 0.828 33.336 32.500 0.013 0.000 1.423 75 K HN 0.756 nan 8.250 nan 0.000 0.507 76 S N 1.763 117.470 115.700 0.012 0.000 2.563 76 S HA 0.233 4.703 4.470 0.000 0.000 0.294 76 S C -0.199 174.416 174.600 0.025 0.000 1.279 76 S CA 0.291 58.498 58.200 0.013 0.000 1.069 76 S CB 0.297 63.500 63.200 0.005 0.000 0.828 76 S HN 0.380 nan 8.310 nan 0.000 0.497 77 R N 2.647 123.176 120.500 0.048 0.000 2.513 77 R HA 0.350 4.690 4.340 0.000 0.000 0.301 77 R C -0.400 175.907 176.300 0.012 0.000 0.968 77 R CA -0.705 55.423 56.100 0.046 0.000 0.872 77 R CB 0.840 31.194 30.300 0.090 0.000 1.177 77 R HN 0.534 nan 8.270 nan 0.000 0.444 78 R N 4.431 124.924 120.500 -0.011 0.000 3.641 78 R HA 0.129 4.469 4.340 0.000 0.000 0.189 78 R C -0.814 175.446 176.300 -0.067 0.000 1.706 78 R CA 0.286 56.362 56.100 -0.039 0.000 1.311 78 R CB -1.223 29.060 30.300 -0.028 0.000 1.330 78 R HN 0.460 nan 8.270 nan 0.000 0.727 79 V N -2.361 117.478 119.914 -0.124 0.000 3.167 79 V HA 0.731 4.851 4.120 0.000 0.000 0.310 79 V C 0.783 176.692 176.094 -0.309 0.000 1.207 79 V CA -0.494 61.694 62.300 -0.187 0.000 1.059 79 V CB 1.478 33.193 31.823 -0.180 0.000 1.079 79 V HN 0.460 nan 8.190 nan 0.000 0.446 80 G N -0.439 108.185 108.800 -0.292 0.000 2.283 80 G HA2 0.116 4.076 3.960 0.000 0.000 0.280 80 G HA3 0.116 4.076 3.960 0.000 0.000 0.280 80 G C 1.691 176.471 174.900 -0.200 0.000 1.029 80 G CA 1.549 46.472 45.100 -0.295 0.000 0.840 80 G HN 2.874 nan 8.290 nan 0.000 0.505 81 G N -1.314 107.400 108.800 -0.143 0.000 3.548 81 G HA2 -0.140 3.820 3.960 0.000 0.000 0.224 81 G HA3 -0.140 3.820 3.960 0.000 0.000 0.224 81 G C 1.698 176.540 174.900 -0.096 0.000 1.351 81 G CA 1.957 46.998 45.100 -0.099 0.000 0.905 81 G HN 2.360 nan 8.290 nan 0.000 0.561 82 S N -0.155 115.473 115.700 -0.120 0.000 2.206 82 S HA 0.617 5.087 4.470 0.000 0.000 0.233 82 S C 0.463 174.997 174.600 -0.110 0.000 1.255 82 S CA 1.070 59.211 58.200 -0.098 0.000 1.010 82 S CB 0.700 63.847 63.200 -0.089 0.000 0.970 82 S HN 1.912 nan 8.310 nan 0.000 0.437 83 T N -1.581 112.918 114.554 -0.091 0.000 2.930 83 T HA 0.452 4.802 4.350 0.000 0.000 0.313 83 T C -0.530 174.146 174.700 -0.039 0.000 1.019 83 T CA -0.650 61.412 62.100 -0.064 0.000 1.004 83 T CB -0.146 68.701 68.868 -0.035 0.000 0.987 83 T HN 0.531 nan 8.240 nan 0.000 0.456 84 Y N 1.752 121.938 120.300 -0.190 0.000 2.153 84 Y HA 0.068 4.618 4.550 0.000 0.000 0.383 84 Y C 1.557 177.306 175.900 -0.250 0.000 1.281 84 Y CA -0.503 57.415 58.100 -0.304 0.000 1.804 84 Y CB 0.504 38.832 38.460 -0.221 0.000 1.546 84 Y HN 0.571 nan 8.280 nan 0.000 0.694 85 Q N -1.057 118.639 119.800 -0.173 0.000 1.988 85 Q HA 0.101 4.441 4.340 0.000 0.000 0.202 85 Q C -0.584 175.378 176.000 -0.064 0.000 0.760 85 Q CA 0.073 55.822 55.803 -0.088 0.000 0.940 85 Q CB 0.376 29.090 28.738 -0.040 0.000 1.214 85 Q HN 0.445 nan 8.270 nan 0.000 0.432 86 V N 5.693 125.506 119.914 -0.169 0.000 3.145 86 V HA -0.154 3.966 4.120 0.000 0.000 0.276 86 V C -1.784 174.295 176.094 -0.025 0.000 1.055 86 V CA 0.633 62.867 62.300 -0.110 0.000 1.199 86 V CB -1.144 30.609 31.823 -0.116 0.000 0.758 86 V HN 0.118 nan 8.190 nan 0.000 0.418 87 P HA 0.502 nan 4.420 nan 0.000 0.274 87 P C -0.577 176.722 177.300 -0.000 0.000 1.246 87 P CA -0.129 62.975 63.100 0.006 0.000 0.795 87 P CB 2.137 33.845 31.700 0.014 0.000 1.006 88 V N 0.165 120.078 119.914 -0.002 0.000 3.098 88 V HA 0.206 4.326 4.120 0.000 0.000 0.294 88 V C -0.950 175.140 176.094 -0.006 0.000 1.351 88 V CA -0.823 61.476 62.300 -0.002 0.000 0.999 88 V CB 2.018 33.842 31.823 0.001 0.000 1.104 88 V HN 0.614 nan 8.190 nan 0.000 0.438 89 E N 3.971 124.168 120.200 -0.004 0.000 2.447 89 E HA 0.357 4.707 4.350 0.000 0.000 0.259 89 E C -0.067 176.526 176.600 -0.011 0.000 1.196 89 E CA 0.113 56.508 56.400 -0.008 0.000 0.995 89 E CB 0.313 30.012 29.700 -0.001 0.000 0.974 89 E HN 1.221 nan 8.360 nan 0.000 0.465 90 V N -1.636 118.267 119.914 -0.018 0.000 2.378 90 V HA 0.554 4.674 4.120 0.000 0.000 0.288 90 V C -0.126 175.953 176.094 -0.024 0.000 1.016 90 V CA -1.304 60.982 62.300 -0.023 0.000 0.840 90 V CB 1.032 32.832 31.823 -0.039 0.000 0.994 90 V HN 0.495 nan 8.190 nan 0.000 0.431 91 R N 6.097 126.586 120.500 -0.018 0.000 2.873 91 R HA 0.210 4.550 4.340 0.000 0.000 0.267 91 R C -1.166 175.118 176.300 -0.026 0.000 1.009 91 R CA -0.443 55.647 56.100 -0.017 0.000 1.152 91 R CB -0.047 30.247 30.300 -0.011 0.000 1.047 91 R HN 0.594 nan 8.270 nan 0.000 0.470 92 P HA -0.171 nan 4.420 nan 0.000 0.218 92 P C 1.141 178.424 177.300 -0.029 0.000 1.149 92 P CA 1.514 64.596 63.100 -0.030 0.000 0.817 92 P CB -0.139 31.548 31.700 -0.022 0.000 0.785 93 V N 0.458 120.361 119.914 -0.019 0.000 2.370 93 V HA -0.271 3.849 4.120 0.000 0.000 0.252 93 V C 2.491 178.573 176.094 -0.020 0.000 1.068 93 V CA 2.600 64.892 62.300 -0.013 0.000 1.061 93 V CB -1.845 29.974 31.823 -0.007 0.000 0.656 93 V HN 0.213 nan 8.190 nan 0.000 0.455 94 R N -0.742 119.738 120.500 -0.033 0.000 2.307 94 R HA 0.318 4.658 4.340 0.000 0.000 0.200 94 R C 2.272 178.515 176.300 -0.094 0.000 0.893 94 R CA -0.137 55.934 56.100 -0.049 0.000 1.042 94 R CB -0.433 29.844 30.300 -0.037 0.000 1.059 94 R HN 0.324 nan 8.270 nan 0.000 0.530 95 R N 1.695 122.138 120.500 -0.095 0.000 2.113 95 R HA -0.128 4.212 4.340 0.000 0.000 0.231 95 R C 1.444 177.642 176.300 -0.170 0.000 1.129 95 R CA 2.598 58.615 56.100 -0.139 0.000 0.915 95 R CB -0.555 29.686 30.300 -0.099 0.000 0.837 95 R HN 0.315 nan 8.270 nan 0.000 0.430 96 N N 0.320 118.952 118.700 -0.113 0.000 2.149 96 N HA -0.171 4.569 4.740 0.000 0.000 0.188 96 N C 1.601 177.069 175.510 -0.070 0.000 1.019 96 N CA 1.442 54.433 53.050 -0.098 0.000 0.857 96 N CB -0.302 38.157 38.487 -0.047 0.000 0.997 96 N HN 0.285 nan 8.380 nan 0.000 0.426 97 A N 1.242 124.030 122.820 -0.053 0.000 1.828 97 A HA -0.086 4.234 4.320 0.000 0.000 0.215 97 A C 2.173 179.703 177.584 -0.089 0.000 1.203 97 A CA 1.171 53.194 52.037 -0.025 0.000 0.614 97 A CB -1.127 17.863 19.000 -0.017 0.000 0.844 97 A HN 0.196 nan 8.150 nan 0.000 0.445 98 L N -0.498 120.619 121.223 -0.176 0.000 2.010 98 L HA -0.348 3.992 4.340 0.000 0.000 0.219 98 L C 3.107 179.624 176.870 -0.589 0.000 1.077 98 L CA 1.753 56.394 54.840 -0.331 0.000 0.773 98 L CB -0.763 41.040 42.059 -0.426 0.000 0.892 98 L HN 0.490 nan 8.230 nan 0.000 0.436 99 A N -0.339 122.115 122.820 -0.610 0.000 1.896 99 A HA -0.337 3.983 4.320 0.000 0.000 0.220 99 A C 2.296 179.785 177.584 -0.158 0.000 1.206 99 A CA 2.637 54.367 52.037 -0.512 0.000 0.647 99 A CB -0.715 18.091 19.000 -0.323 0.000 0.828 99 A HN 0.452 nan 8.150 nan 0.000 0.455 100 M N -1.319 118.277 119.600 -0.007 0.000 2.143 100 M HA -0.259 4.221 4.480 0.000 0.000 0.258 100 M C 2.371 178.738 176.300 0.112 0.000 1.071 100 M CA 2.018 57.440 55.300 0.203 0.000 1.088 100 M CB -0.464 32.318 32.600 0.302 0.000 1.360 100 M HN 0.413 nan 8.290 nan 0.000 0.404 101 R N -0.523 120.017 120.500 0.067 0.000 2.070 101 R HA -0.168 4.172 4.340 0.000 0.000 0.232 101 R C 1.983 178.461 176.300 0.297 0.000 1.138 101 R CA 1.822 58.015 56.100 0.155 0.000 0.936 101 R CB -0.494 29.932 30.300 0.210 0.000 0.839 101 R HN 0.409 nan 8.270 nan 0.000 0.429 102 W N 1.047 122.368 121.300 0.035 0.000 2.342 102 W HA -0.099 4.561 4.660 0.000 0.000 0.297 102 W C 1.965 178.509 176.519 0.042 0.000 1.213 102 W CA 0.469 57.833 57.345 0.032 0.000 1.251 102 W CB -0.805 28.675 29.460 0.032 0.000 1.136 102 W HN 0.108 nan 8.180 nan 0.000 0.526 103 I N -0.862 119.879 120.570 0.284 0.000 2.439 103 I HA -0.223 3.947 4.170 0.000 0.000 0.251 103 I C 1.929 178.144 176.117 0.163 0.000 1.139 103 I CA 0.938 62.367 61.300 0.214 0.000 1.438 103 I CB -0.672 37.476 38.000 0.247 0.000 1.085 103 I HN -0.231 nan 8.210 nan 0.000 0.427 104 V N -0.072 119.915 119.914 0.121 0.000 2.521 104 V HA -0.045 4.075 4.120 0.000 0.000 0.239 104 V C 1.946 178.071 176.094 0.051 0.000 1.053 104 V CA 0.869 63.197 62.300 0.047 0.000 1.073 104 V CB -0.491 31.296 31.823 -0.059 0.000 0.746 104 V HN 0.283 nan 8.190 nan 0.000 0.476 105 E N 0.684 120.928 120.200 0.072 0.000 2.510 105 E HA -0.047 4.303 4.350 0.000 0.000 0.202 105 E C 1.606 178.236 176.600 0.050 0.000 1.072 105 E CA 0.951 57.387 56.400 0.060 0.000 0.883 105 E CB -0.029 29.720 29.700 0.081 0.000 0.818 105 E HN 0.597 nan 8.360 nan 0.000 0.548 106 A N 0.039 122.898 122.820 0.065 0.000 2.390 106 A HA 0.431 4.751 4.320 0.000 0.000 0.225 106 A C 1.877 179.488 177.584 0.046 0.000 1.232 106 A CA 0.370 52.435 52.037 0.045 0.000 0.964 106 A CB 0.493 19.524 19.000 0.053 0.000 1.064 106 A HN 0.189 nan 8.150 nan 0.000 0.525 107 A N 0.111 122.965 122.820 0.057 0.000 2.178 107 A HA 0.122 4.442 4.320 0.000 0.000 0.211 107 A C 1.952 179.559 177.584 0.037 0.000 1.157 107 A CA 0.599 52.668 52.037 0.053 0.000 0.780 107 A CB -0.269 18.773 19.000 0.070 0.000 0.828 107 A HN 0.434 nan 8.150 nan 0.000 0.476 108 R N -0.171 120.347 120.500 0.029 0.000 2.161 108 R HA 0.026 4.366 4.340 0.000 0.000 0.213 108 R C 0.835 177.144 176.300 0.016 0.000 1.055 108 R CA 0.801 56.913 56.100 0.020 0.000 0.996 108 R CB 0.020 30.329 30.300 0.014 0.000 0.901 108 R HN 0.166 nan 8.270 nan 0.000 0.456 109 K N 0.486 120.895 120.400 0.015 0.000 2.444 109 K HA 0.117 4.437 4.320 0.000 0.000 0.193 109 K C 1.528 178.135 176.600 0.011 0.000 1.024 109 K CA 0.112 56.405 56.287 0.010 0.000 1.077 109 K CB 0.160 32.662 32.500 0.005 0.000 0.833 109 K HN 0.018 nan 8.250 nan 0.000 0.517 110 R N 0.699 121.209 120.500 0.017 0.000 2.117 110 R HA -0.102 4.238 4.340 0.000 0.000 0.243 110 R C 0.840 177.148 176.300 0.015 0.000 1.143 110 R CA 1.205 57.316 56.100 0.018 0.000 0.968 110 R CB -0.824 29.491 30.300 0.025 0.000 0.863 110 R HN 0.462 nan 8.270 nan 0.000 0.444 111 G N 2.153 110.961 108.800 0.014 0.000 2.324 111 G HA2 -0.252 3.708 3.960 0.000 0.000 0.292 111 G HA3 -0.252 3.708 3.960 0.000 0.000 0.292 111 G C -0.634 174.274 174.900 0.013 0.000 1.079 111 G CA 0.730 45.837 45.100 0.012 0.000 1.026 111 G HN 0.343 nan 8.290 nan 0.000 0.506 112 D N -0.994 119.415 120.400 0.016 0.000 2.494 112 D HA 0.499 5.139 4.640 0.000 0.000 0.256 112 D C 1.908 178.218 176.300 0.016 0.000 1.197 112 D CA -0.454 53.555 54.000 0.016 0.000 1.096 112 D CB 0.377 41.188 40.800 0.020 0.000 1.191 112 D HN 0.063 nan 8.370 nan 0.000 0.608 113 K N -0.401 120.009 120.400 0.017 0.000 1.978 113 K HA 0.005 4.325 4.320 0.000 0.000 0.214 113 K C 0.109 176.720 176.600 0.017 0.000 1.049 113 K CA 1.211 57.508 56.287 0.017 0.000 0.939 113 K CB -0.140 32.371 32.500 0.018 0.000 0.721 113 K HN 0.429 nan 8.250 nan 0.000 0.441 114 S N -1.603 114.110 115.700 0.021 0.000 2.543 114 S HA 0.174 4.644 4.470 0.000 0.000 0.274 114 S C 0.260 174.876 174.600 0.025 0.000 1.149 114 S CA -0.828 57.385 58.200 0.021 0.000 0.866 114 S CB 1.253 64.465 63.200 0.021 0.000 1.111 114 S HN 0.112 nan 8.310 nan 0.000 0.457 115 M N 2.414 122.029 119.600 0.024 0.000 2.195 115 M HA -0.155 4.325 4.480 0.000 0.000 0.254 115 M C 1.957 178.279 176.300 0.036 0.000 1.083 115 M CA 2.724 58.040 55.300 0.027 0.000 1.069 115 M CB -1.311 31.302 32.600 0.021 0.000 1.364 115 M HN 1.019 nan 8.290 nan 0.000 0.403 116 A N -0.582 122.260 122.820 0.037 0.000 1.902 116 A HA -0.123 4.197 4.320 0.000 0.000 0.217 116 A C 2.172 179.785 177.584 0.049 0.000 1.181 116 A CA 1.857 53.922 52.037 0.046 0.000 0.623 116 A CB -0.774 18.253 19.000 0.044 0.000 0.818 116 A HN 0.594 nan 8.150 nan 0.000 0.443 117 L N -1.174 120.074 121.223 0.041 0.000 2.425 117 L HA 0.147 4.487 4.340 0.000 0.000 0.215 117 L C 2.184 179.078 176.870 0.040 0.000 1.065 117 L CA 0.945 55.808 54.840 0.040 0.000 0.842 117 L CB -0.797 41.282 42.059 0.032 0.000 1.033 117 L HN 0.371 nan 8.230 nan 0.000 0.474 118 R N -0.098 120.424 120.500 0.037 0.000 2.211 118 R HA -0.189 4.151 4.340 0.000 0.000 0.240 118 R C 1.983 178.311 176.300 0.047 0.000 1.144 118 R CA 1.207 57.329 56.100 0.036 0.000 0.992 118 R CB -0.176 30.142 30.300 0.031 0.000 0.869 118 R HN 0.354 nan 8.270 nan 0.000 0.462 119 L N 0.273 121.530 121.223 0.056 0.000 2.102 119 L HA 0.053 4.393 4.340 0.000 0.000 0.202 119 L C 2.162 179.084 176.870 0.086 0.000 1.076 119 L CA 1.669 56.555 54.840 0.077 0.000 0.761 119 L CB -1.125 40.984 42.059 0.084 0.000 0.921 119 L HN 0.123 nan 8.230 nan 0.000 0.444 120 A N 1.166 124.030 122.820 0.074 0.000 1.859 120 A HA -0.347 3.973 4.320 0.000 0.000 0.218 120 A C 1.952 179.570 177.584 0.057 0.000 1.209 120 A CA 2.609 54.686 52.037 0.066 0.000 0.639 120 A CB -1.363 17.667 19.000 0.049 0.000 0.835 120 A HN 0.709 nan 8.150 nan 0.000 0.450 121 N N -0.847 117.881 118.700 0.046 0.000 2.132 121 N HA -0.252 4.488 4.740 0.000 0.000 0.191 121 N C 1.802 177.338 175.510 0.044 0.000 1.015 121 N CA 1.364 54.437 53.050 0.039 0.000 0.864 121 N CB -0.189 38.318 38.487 0.032 0.000 1.006 121 N HN 0.588 nan 8.380 nan 0.000 0.430 122 E N 1.151 121.385 120.200 0.056 0.000 2.160 122 E HA -0.117 4.233 4.350 0.000 0.000 0.195 122 E C 1.757 178.398 176.600 0.067 0.000 0.991 122 E CA 0.803 57.242 56.400 0.064 0.000 0.810 122 E CB -0.128 29.620 29.700 0.079 0.000 0.742 122 E HN 0.220 nan 8.360 nan 0.000 0.466 123 L N 0.149 121.418 121.223 0.076 0.000 2.027 123 L HA -0.079 4.261 4.340 0.000 0.000 0.206 123 L C 2.301 179.191 176.870 0.033 0.000 1.074 123 L CA 1.692 56.572 54.840 0.066 0.000 0.745 123 L CB -1.401 40.709 42.059 0.085 0.000 0.898 123 L HN 0.127 nan 8.230 nan 0.000 0.433 124 S N -0.132 115.587 115.700 0.031 0.000 2.419 124 S HA -0.143 4.327 4.470 0.000 0.000 0.233 124 S C 1.410 176.019 174.600 0.015 0.000 1.016 124 S CA 1.035 59.245 58.200 0.017 0.000 0.974 124 S CB -0.148 63.062 63.200 0.017 0.000 0.786 124 S HN 0.464 nan 8.310 nan 0.000 0.492 125 D N 1.585 121.999 120.400 0.023 0.000 2.234 125 D HA 0.139 4.779 4.640 0.000 0.000 0.205 125 D C 2.052 178.365 176.300 0.022 0.000 0.962 125 D CA 0.824 54.837 54.000 0.022 0.000 0.855 125 D CB -0.356 40.461 40.800 0.029 0.000 0.951 125 D HN 0.371 nan 8.370 nan 0.000 0.500 126 A N 1.676 124.510 122.820 0.024 0.000 1.835 126 A HA -0.071 4.249 4.320 0.000 0.000 0.215 126 A C 2.360 179.943 177.584 -0.002 0.000 1.199 126 A CA 2.327 54.374 52.037 0.018 0.000 0.615 126 A CB -0.960 18.045 19.000 0.008 0.000 0.838 126 A HN 0.227 nan 8.150 nan 0.000 0.444 127 A N -1.052 121.757 122.820 -0.017 0.000 2.019 127 A HA -0.118 4.202 4.320 0.000 0.000 0.219 127 A C 1.814 179.389 177.584 -0.015 0.000 1.164 127 A CA 1.714 53.735 52.037 -0.026 0.000 0.644 127 A CB -0.367 18.614 19.000 -0.033 0.000 0.805 127 A HN 0.653 nan 8.150 nan 0.000 0.449 128 E N -0.168 120.029 120.200 -0.006 0.000 2.451 128 E HA 0.099 4.449 4.350 0.000 0.000 0.194 128 E C -0.935 175.666 176.600 0.001 0.000 1.027 128 E CA -0.386 56.012 56.400 -0.003 0.000 0.914 128 E CB -0.293 29.407 29.700 -0.000 0.000 1.054 128 E HN 0.511 nan 8.360 nan 0.000 0.461 129 N N 2.089 120.791 118.700 0.003 0.000 2.498 129 N HA -0.239 4.501 4.740 0.000 0.000 0.297 129 N C -1.190 174.327 175.510 0.012 0.000 1.338 129 N CA 1.273 54.328 53.050 0.009 0.000 0.681 129 N CB -0.396 38.092 38.487 0.001 0.000 0.952 129 N HN 0.332 nan 8.380 nan 0.000 0.524 130 K N 0.593 121.005 120.400 0.020 0.000 2.610 130 K HA 0.631 4.951 4.320 0.000 0.000 0.278 130 K C -0.087 176.529 176.600 0.027 0.000 0.964 130 K CA -0.068 56.230 56.287 0.019 0.000 0.859 130 K CB 1.026 33.536 32.500 0.016 0.000 1.434 130 K HN 0.828 nan 8.250 nan 0.000 0.410 131 G N 0.612 109.425 108.800 0.021 0.000 2.757 131 G HA2 -0.220 3.740 3.960 0.000 0.000 0.638 131 G HA3 -0.220 3.740 3.960 0.000 0.000 0.638 131 G C 0.392 175.303 174.900 0.018 0.000 1.344 131 G CA -0.110 45.004 45.100 0.023 0.000 0.855 131 G HN 0.561 nan 8.290 nan 0.000 0.537 132 T N 0.945 115.506 114.554 0.011 0.000 2.942 132 T HA 0.209 4.559 4.350 0.000 0.000 0.265 132 T C 2.868 177.563 174.700 -0.008 0.000 1.062 132 T CA 2.383 64.475 62.100 -0.014 0.000 1.139 132 T CB -0.453 68.397 68.868 -0.030 0.000 0.883 132 T HN 1.586 nan 8.240 nan 0.000 0.468 133 A N 1.185 124.034 122.820 0.049 0.000 1.873 133 A HA -0.107 4.213 4.320 0.000 0.000 0.218 133 A C 2.559 180.244 177.584 0.168 0.000 1.193 133 A CA 1.812 53.932 52.037 0.138 0.000 0.629 133 A CB -1.254 17.853 19.000 0.178 0.000 0.826 133 A HN 0.349 nan 8.150 nan 0.000 0.447 134 V N 0.214 120.196 119.914 0.113 0.000 2.515 134 V HA -0.198 3.922 4.120 0.000 0.000 0.250 134 V C 2.418 178.557 176.094 0.074 0.000 1.058 134 V CA 2.639 65.003 62.300 0.106 0.000 1.064 134 V CB -0.526 31.333 31.823 0.060 0.000 0.675 134 V HN 0.680 nan 8.190 nan 0.000 0.461 135 K N 0.486 120.903 120.400 0.027 0.000 1.985 135 K HA -0.291 4.029 4.320 0.000 0.000 0.210 135 K C 2.300 178.876 176.600 -0.039 0.000 1.047 135 K CA 2.330 58.612 56.287 -0.008 0.000 0.932 135 K CB -0.426 32.056 32.500 -0.030 0.000 0.716 135 K HN 0.444 nan 8.250 nan 0.000 0.439 136 K N 0.928 121.248 120.400 -0.134 0.000 2.242 136 K HA -0.207 4.113 4.320 0.000 0.000 0.206 136 K C 2.221 178.686 176.600 -0.225 0.000 1.045 136 K CA 1.312 57.395 56.287 -0.340 0.000 0.930 136 K CB -0.077 31.956 32.500 -0.780 0.000 0.726 136 K HN 0.142 nan 8.250 nan 0.000 0.462 137 R N 0.467 121.021 120.500 0.091 0.000 2.127 137 R HA -0.160 4.180 4.340 0.000 0.000 0.228 137 R C 2.019 178.587 176.300 0.447 0.000 1.125 137 R CA 2.011 58.364 56.100 0.421 0.000 0.904 137 R CB -0.305 30.192 30.300 0.329 0.000 0.831 137 R HN 0.246 nan 8.270 nan 0.000 0.431 138 E N 0.707 121.030 120.200 0.206 0.000 2.153 138 E HA -0.155 4.195 4.350 0.000 0.000 0.194 138 E C 1.542 178.215 176.600 0.122 0.000 0.988 138 E CA 1.215 57.706 56.400 0.152 0.000 0.811 138 E CB -0.358 29.360 29.700 0.030 0.000 0.746 138 E HN 0.362 nan 8.360 nan 0.000 0.466 139 D N -0.392 120.034 120.400 0.045 0.000 2.351 139 D HA -0.091 4.549 4.640 0.000 0.000 0.216 139 D C 1.677 177.971 176.300 -0.012 0.000 0.968 139 D CA 0.368 54.364 54.000 -0.008 0.000 0.899 139 D CB 0.193 40.953 40.800 -0.066 0.000 0.907 139 D HN 0.040 nan 8.370 nan 0.000 0.514 140 V N -0.641 119.289 119.914 0.026 0.000 2.788 140 V HA -0.057 4.063 4.120 0.000 0.000 0.241 140 V C 1.508 177.606 176.094 0.006 0.000 1.083 140 V CA 0.649 62.945 62.300 -0.007 0.000 1.103 140 V CB -0.205 31.608 31.823 -0.017 0.000 0.800 140 V HN 0.129 nan 8.190 nan 0.000 0.476 141 H N 0.201 119.301 119.070 0.050 0.000 2.489 141 H HA -0.069 4.487 4.556 0.000 0.000 0.293 141 H C 2.236 177.578 175.328 0.023 0.000 1.066 141 H CA 1.326 57.401 56.048 0.045 0.000 1.305 141 H CB -0.145 29.645 29.762 0.045 0.000 1.386 141 H HN 0.197 nan 8.280 nan 0.000 0.551 142 R N -0.349 120.226 120.500 0.125 0.000 2.328 142 R HA -0.099 4.241 4.340 0.000 0.000 0.207 142 R C 0.590 176.915 176.300 0.042 0.000 1.056 142 R CA 0.718 56.858 56.100 0.066 0.000 1.016 142 R CB 0.107 30.433 30.300 0.042 0.000 0.872 142 R HN 0.213 nan 8.270 nan 0.000 0.471 143 M N -0.593 119.030 119.600 0.038 0.000 2.731 143 M HA 0.253 4.733 4.480 0.000 0.000 0.231 143 M C 0.710 177.026 176.300 0.027 0.000 1.295 143 M CA 0.751 56.069 55.300 0.030 0.000 1.283 143 M CB -0.382 32.231 32.600 0.022 0.000 1.146 143 M HN -0.029 nan 8.290 nan 0.000 0.523 144 A N 0.407 123.235 122.820 0.013 0.000 2.425 144 A HA 0.387 4.707 4.320 0.000 0.000 0.249 144 A C 0.772 178.370 177.584 0.024 0.000 1.084 144 A CA 0.216 52.257 52.037 0.008 0.000 0.781 144 A CB 0.003 18.992 19.000 -0.019 0.000 1.019 144 A HN 0.635 nan 8.150 nan 0.000 0.490 145 E N -0.439 119.771 120.200 0.017 0.000 3.991 145 E HA -0.291 4.059 4.350 0.000 0.000 0.331 145 E C 0.795 177.405 176.600 0.016 0.000 0.628 145 E CA 2.458 58.872 56.400 0.023 0.000 1.192 145 E CB -1.573 28.161 29.700 0.057 0.000 1.683 145 E HN 1.256 nan 8.360 nan 0.000 0.416 146 A N -0.501 122.329 122.820 0.017 0.000 2.503 146 A HA 0.368 4.688 4.320 0.000 0.000 0.263 146 A C 0.587 178.157 177.584 -0.023 0.000 1.258 146 A CA 0.211 52.252 52.037 0.006 0.000 0.936 146 A CB 0.370 19.387 19.000 0.028 0.000 1.070 146 A HN 0.183 nan 8.150 nan 0.000 0.522 147 N N -0.391 118.285 118.700 -0.040 0.000 2.498 147 N HA 0.025 4.765 4.740 0.000 0.000 0.272 147 N C 0.427 175.860 175.510 -0.127 0.000 1.534 147 N CA 0.009 53.001 53.050 -0.096 0.000 0.873 147 N CB 0.423 38.888 38.487 -0.037 0.000 1.415 147 N HN 0.474 nan 8.380 nan 0.000 0.496 148 K N 1.156 121.498 120.400 -0.097 0.000 2.520 148 K HA 0.022 4.342 4.320 0.000 0.000 0.197 148 K C 1.702 178.217 176.600 -0.142 0.000 1.043 148 K CA 1.080 57.317 56.287 -0.083 0.000 0.944 148 K CB 0.116 32.584 32.500 -0.053 0.000 0.770 148 K HN 0.228 nan 8.250 nan 0.000 0.480 149 A N 0.263 122.919 122.820 -0.272 0.000 2.032 149 A HA -0.160 4.160 4.320 0.000 0.000 0.221 149 A C 1.582 178.947 177.584 -0.364 0.000 1.165 149 A CA 1.373 53.181 52.037 -0.383 0.000 0.645 149 A CB -0.536 18.097 19.000 -0.613 0.000 0.807 149 A HN 0.478 nan 8.150 nan 0.000 0.453 150 F N -1.114 118.751 119.950 -0.142 0.000 2.602 150 F HA 0.387 4.914 4.527 0.000 0.000 0.284 150 F C 1.839 177.482 175.800 -0.261 0.000 1.111 150 F CA -0.158 57.665 58.000 -0.295 0.000 1.405 150 F CB -0.153 38.610 39.000 -0.394 0.000 1.121 150 F HN 0.220 nan 8.300 nan 0.000 0.603 151 A N 0.000 122.823 122.820 0.005 0.000 2.254 151 A HA 0.000 4.320 4.320 0.000 0.000 0.244 151 A CA 0.000 52.027 52.037 -0.016 0.000 0.836 151 A CB 0.000 18.992 19.000 -0.013 0.000 0.831 151 A HN 0.000 nan 8.150 nan 0.000 0.486