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 1r5t_1_C DATA FIRST_RESID 2 DATA SEQUENCE KVGGIEDRQL EALKRAALKA CELSYSPYSH FRVGCSILTN NDVIFTGANV DATA SEQUENCE ENASYSNCIC AERSAMIQVL MAGHRSGWKC MVICGDSEDQ CVSPCGVCRQ DATA SEQUENCE FINEFVVKDF PIVMLNSTGS RSKVMTMGEL LPMAFGPSHL 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.589 176.600 -0.019 0.000 0.988 2 K CA 0.000 56.279 56.287 -0.013 0.000 0.838 2 K CB 0.000 32.492 32.500 -0.014 0.000 1.064 3 V N -0.179 119.720 119.914 -0.025 0.000 5.534 3 V HA -0.196 3.923 4.120 -0.001 0.000 0.325 3 V C 0.657 176.737 176.094 -0.023 0.000 0.622 3 V CA 1.012 63.290 62.300 -0.036 0.000 1.198 3 V CB -1.393 30.400 31.823 -0.050 0.000 1.407 3 V HN 1.121 nan 8.190 nan 0.000 0.477 4 G N 1.519 110.310 108.800 -0.015 0.000 2.569 4 G HA2 0.585 4.544 3.960 -0.001 0.000 0.249 4 G HA3 0.585 4.544 3.960 -0.001 0.000 0.249 4 G C 1.217 176.117 174.900 -0.000 0.000 1.216 4 G CA 0.325 45.422 45.100 -0.005 0.000 0.845 4 G HN 2.396 nan 8.290 nan 0.000 0.568 5 G N -0.787 108.018 108.800 0.007 0.000 2.184 5 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.264 5 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.264 5 G C 0.220 175.129 174.900 0.016 0.000 0.975 5 G CA 0.628 45.737 45.100 0.016 0.000 0.642 5 G HN 0.855 nan 8.290 nan 0.000 0.536 6 I N 1.092 121.665 120.570 0.005 0.000 2.468 6 I HA 0.266 4.436 4.170 -0.001 0.000 0.285 6 I C 0.244 176.361 176.117 -0.001 0.000 1.039 6 I CA -0.917 60.385 61.300 0.003 0.000 1.074 6 I CB 1.539 39.533 38.000 -0.011 0.000 1.228 6 I HN 0.103 nan 8.210 nan 0.000 0.436 7 E N 4.644 124.846 120.200 0.003 0.000 2.459 7 E HA -0.065 4.284 4.350 -0.001 0.000 0.264 7 E C 0.040 176.637 176.600 -0.004 0.000 1.055 7 E CA -0.115 56.285 56.400 0.001 0.000 0.957 7 E CB 1.036 30.737 29.700 0.003 0.000 0.952 7 E HN 0.496 nan 8.360 nan 0.000 0.448 8 D N 2.042 122.439 120.400 -0.005 0.000 2.178 8 D HA -0.128 4.511 4.640 -0.001 0.000 0.202 8 D C 1.724 178.019 176.300 -0.008 0.000 0.974 8 D CA 1.062 55.057 54.000 -0.007 0.000 0.841 8 D CB 0.032 40.828 40.800 -0.006 0.000 0.953 8 D HN 0.355 nan 8.370 nan 0.000 0.478 9 R N 0.561 121.057 120.500 -0.007 0.000 2.091 9 R HA -0.133 4.206 4.340 -0.001 0.000 0.238 9 R C 2.390 178.684 176.300 -0.010 0.000 1.136 9 R CA 1.151 57.246 56.100 -0.008 0.000 0.959 9 R CB -0.165 30.131 30.300 -0.006 0.000 0.856 9 R HN 0.350 nan 8.270 nan 0.000 0.437 10 Q N 0.223 120.018 119.800 -0.008 0.000 2.083 10 Q HA -0.131 4.209 4.340 -0.001 0.000 0.198 10 Q C 2.153 178.145 176.000 -0.013 0.000 0.969 10 Q CA 0.912 56.709 55.803 -0.009 0.000 0.838 10 Q CB -0.154 28.582 28.738 -0.003 0.000 0.900 10 Q HN 0.175 nan 8.270 nan 0.000 0.436 11 L N 1.530 122.744 121.223 -0.014 0.000 2.046 11 L HA -0.186 4.153 4.340 -0.001 0.000 0.208 11 L C 1.775 178.634 176.870 -0.018 0.000 1.077 11 L CA 1.875 56.704 54.840 -0.019 0.000 0.747 11 L CB -0.344 41.703 42.059 -0.020 0.000 0.896 11 L HN 0.128 nan 8.230 nan 0.000 0.432 12 E N -0.211 119.979 120.200 -0.016 0.000 2.051 12 E HA -0.216 4.133 4.350 -0.001 0.000 0.192 12 E C 2.195 178.784 176.600 -0.018 0.000 0.991 12 E CA 1.267 57.657 56.400 -0.016 0.000 0.799 12 E CB -0.420 29.272 29.700 -0.014 0.000 0.748 12 E HN 0.657 nan 8.360 nan 0.000 0.449 13 A N 1.108 123.916 122.820 -0.019 0.000 1.933 13 A HA -0.155 4.164 4.320 -0.001 0.000 0.218 13 A C 2.180 179.749 177.584 -0.026 0.000 1.175 13 A CA 1.002 53.025 52.037 -0.024 0.000 0.628 13 A CB -0.557 18.428 19.000 -0.026 0.000 0.814 13 A HN 0.150 nan 8.150 nan 0.000 0.444 14 L N -0.796 120.414 121.223 -0.022 0.000 2.056 14 L HA -0.192 4.147 4.340 -0.001 0.000 0.207 14 L C 2.610 179.468 176.870 -0.019 0.000 1.078 14 L CA 1.622 56.450 54.840 -0.021 0.000 0.749 14 L CB -0.363 41.685 42.059 -0.018 0.000 0.901 14 L HN 0.392 nan 8.230 nan 0.000 0.433 15 K N -0.412 119.977 120.400 -0.019 0.000 2.032 15 K HA -0.240 4.080 4.320 -0.001 0.000 0.209 15 K C 2.217 178.806 176.600 -0.019 0.000 1.048 15 K CA 1.396 57.673 56.287 -0.017 0.000 0.927 15 K CB -0.211 32.280 32.500 -0.016 0.000 0.712 15 K HN 0.192 nan 8.250 nan 0.000 0.441 16 R N 0.791 121.278 120.500 -0.021 0.000 2.075 16 R HA -0.099 4.241 4.340 -0.001 0.000 0.232 16 R C 2.266 178.551 176.300 -0.026 0.000 1.126 16 R CA 1.279 57.365 56.100 -0.023 0.000 0.963 16 R CB -0.193 30.093 30.300 -0.023 0.000 0.858 16 R HN 0.194 nan 8.270 nan 0.000 0.435 17 A N 0.776 123.579 122.820 -0.028 0.000 1.908 17 A HA -0.131 4.188 4.320 -0.001 0.000 0.218 17 A C 2.345 179.913 177.584 -0.026 0.000 1.181 17 A CA 1.753 53.771 52.037 -0.032 0.000 0.627 17 A CB -0.791 18.186 19.000 -0.038 0.000 0.818 17 A HN 0.536 nan 8.150 nan 0.000 0.445 18 A N -0.576 122.232 122.820 -0.020 0.000 1.902 18 A HA -0.019 4.301 4.320 -0.001 0.000 0.217 18 A C 2.098 179.668 177.584 -0.022 0.000 1.181 18 A CA 1.524 53.552 52.037 -0.016 0.000 0.623 18 A CB -0.527 18.467 19.000 -0.009 0.000 0.818 18 A HN 0.401 nan 8.150 nan 0.000 0.443 19 L N -0.228 120.981 121.223 -0.025 0.000 1.990 19 L HA -0.170 4.170 4.340 -0.001 0.000 0.213 19 L C 2.194 179.044 176.870 -0.033 0.000 1.072 19 L CA 2.032 56.854 54.840 -0.030 0.000 0.755 19 L CB -0.908 41.135 42.059 -0.027 0.000 0.889 19 L HN 0.326 nan 8.230 nan 0.000 0.432 20 K N -0.461 119.921 120.400 -0.030 0.000 2.288 20 K HA 0.017 4.337 4.320 -0.001 0.000 0.201 20 K C 1.990 178.574 176.600 -0.027 0.000 1.048 20 K CA 0.986 57.256 56.287 -0.029 0.000 0.956 20 K CB -0.408 32.075 32.500 -0.028 0.000 0.746 20 K HN 0.289 nan 8.250 nan 0.000 0.461 21 A N 0.997 123.801 122.820 -0.026 0.000 2.019 21 A HA -0.177 4.143 4.320 -0.001 0.000 0.219 21 A C 2.446 180.018 177.584 -0.021 0.000 1.164 21 A CA 1.416 53.441 52.037 -0.020 0.000 0.644 21 A CB -1.006 17.984 19.000 -0.016 0.000 0.805 21 A HN 0.369 nan 8.150 nan 0.000 0.449 22 C N -0.068 119.213 119.300 -0.033 0.000 2.403 22 C HA -0.135 4.324 4.460 -0.001 0.000 0.282 22 C C 2.348 177.318 174.990 -0.032 0.000 1.297 22 C CA 1.175 60.166 59.018 -0.045 0.000 1.785 22 C CB -1.497 26.198 27.740 -0.075 0.000 1.963 22 C HN 0.686 nan 8.230 nan 0.000 0.507 23 E N 0.590 120.776 120.200 -0.024 0.000 2.338 23 E HA -0.084 4.266 4.350 -0.001 0.000 0.197 23 E C 1.619 178.221 176.600 0.003 0.000 1.007 23 E CA 0.720 57.112 56.400 -0.014 0.000 0.849 23 E CB -0.119 29.572 29.700 -0.015 0.000 0.774 23 E HN 0.688 nan 8.360 nan 0.000 0.506 24 L N 0.693 121.920 121.223 0.006 0.000 2.558 24 L HA 0.075 4.415 4.340 -0.001 0.000 0.225 24 L C 1.257 178.156 176.870 0.048 0.000 1.128 24 L CA -0.372 54.482 54.840 0.022 0.000 0.868 24 L CB 0.133 42.200 42.059 0.014 0.000 1.006 24 L HN -0.056 nan 8.230 nan 0.000 0.454 25 S N 0.065 115.789 115.700 0.039 0.000 2.560 25 S HA -0.066 4.404 4.470 -0.001 0.000 0.284 25 S C -0.570 174.102 174.600 0.120 0.000 1.327 25 S CA -0.102 58.135 58.200 0.061 0.000 1.055 25 S CB 0.259 63.469 63.200 0.016 0.000 0.868 25 S HN 0.235 nan 8.310 nan 0.000 0.506 26 Y N 3.610 123.919 120.300 0.016 0.000 2.686 26 Y HA 0.492 5.042 4.550 0.001 0.000 0.331 26 Y C -0.272 175.658 175.900 0.050 0.000 0.996 26 Y CA -0.456 57.662 58.100 0.030 0.000 1.293 26 Y CB 0.617 39.099 38.460 0.036 0.000 1.092 26 Y HN 0.592 nan 8.280 nan 0.000 0.524 27 S N 7.478 123.012 115.700 -0.277 0.000 2.474 27 S HA 0.186 4.656 4.470 -0.001 0.000 0.224 27 S C -2.075 172.319 174.600 -0.344 0.000 1.209 27 S CA -0.721 57.342 58.200 -0.229 0.000 1.212 27 S CB 0.495 63.656 63.200 -0.064 0.000 1.137 27 S HN 0.611 nan 8.310 nan 0.000 0.446 28 P HA -0.052 nan 4.420 nan 0.000 0.239 28 P C 0.172 176.970 177.300 -0.836 0.000 1.184 28 P CA 0.862 63.601 63.100 -0.602 0.000 0.760 28 P CB -0.022 31.264 31.700 -0.690 0.000 0.884 29 Y N 0.871 120.870 120.300 -0.502 0.000 2.265 29 Y HA -0.019 4.530 4.550 -0.003 0.000 0.290 29 Y C 3.007 178.566 175.900 -0.568 0.000 1.137 29 Y CA 1.468 59.317 58.100 -0.419 0.000 1.147 29 Y CB -1.054 37.286 38.460 -0.201 0.000 1.104 29 Y HN -0.022 nan 8.280 nan 0.000 0.514 30 S N -1.609 113.957 115.700 -0.224 0.000 2.470 30 S HA -0.101 4.368 4.470 -0.001 0.000 0.225 30 S C 0.462 175.045 174.600 -0.029 0.000 1.006 30 S CA 0.922 59.055 58.200 -0.112 0.000 0.934 30 S CB -0.461 62.715 63.200 -0.040 0.000 0.778 30 S HN 0.599 nan 8.310 nan 0.000 0.517 31 H N -1.197 117.900 119.070 0.046 0.000 3.631 31 H HA -0.176 4.378 4.556 -0.003 0.000 0.202 31 H C -0.288 175.080 175.328 0.066 0.000 1.029 31 H CA 1.205 57.265 56.048 0.019 0.000 1.208 31 H CB -2.070 27.699 29.762 0.012 0.000 1.124 31 H HN 0.606 nan 8.280 nan 0.000 0.329 32 F N 2.792 122.758 119.950 0.026 0.000 2.424 32 F HA 0.384 4.916 4.527 0.009 0.000 0.356 32 F C 0.787 176.583 175.800 -0.007 0.000 1.110 32 F CA -0.340 57.666 58.000 0.011 0.000 1.161 32 F CB 0.461 39.456 39.000 -0.008 0.000 1.115 32 F HN -0.082 nan 8.300 nan 0.000 0.507 33 R N 4.591 124.865 120.500 -0.377 0.000 2.532 33 R HA 0.771 5.110 4.340 -0.001 0.000 0.295 33 R C -1.493 174.613 176.300 -0.322 0.000 0.968 33 R CA -1.085 54.874 56.100 -0.235 0.000 0.916 33 R CB 2.127 32.326 30.300 -0.169 0.000 1.124 33 R HN 0.435 nan 8.270 nan 0.000 0.463 34 V N 0.897 120.746 119.914 -0.110 0.000 2.760 34 V HA 0.613 4.733 4.120 -0.001 0.000 0.309 34 V C -0.008 176.070 176.094 -0.026 0.000 1.077 34 V CA -0.911 61.356 62.300 -0.055 0.000 0.910 34 V CB 2.204 34.069 31.823 0.070 0.000 1.008 34 V HN 0.977 nan 8.190 nan 0.000 0.424 35 G N 1.084 109.868 108.800 -0.027 0.000 2.482 35 G HA2 0.638 4.597 3.960 -0.001 0.000 0.317 35 G HA3 0.638 4.597 3.960 -0.001 0.000 0.317 35 G C -1.273 173.626 174.900 -0.001 0.000 1.241 35 G CA -0.586 44.504 45.100 -0.016 0.000 0.967 35 G HN 0.936 nan 8.290 nan 0.000 0.482 36 C N 1.477 120.778 119.300 0.002 0.000 2.783 36 C HA 0.890 5.350 4.460 -0.001 0.000 0.312 36 C C -0.103 174.890 174.990 0.004 0.000 1.182 36 C CA -0.362 58.662 59.018 0.010 0.000 1.432 36 C CB 0.729 28.479 27.740 0.017 0.000 1.933 36 C HN 1.139 nan 8.230 nan 0.000 0.473 37 S N 5.167 120.872 115.700 0.009 0.000 2.536 37 S HA 0.861 5.330 4.470 -0.001 0.000 0.287 37 S C -1.197 173.411 174.600 0.014 0.000 1.101 37 S CA -0.602 57.601 58.200 0.004 0.000 0.950 37 S CB 1.248 64.444 63.200 -0.007 0.000 1.056 37 S HN 0.756 nan 8.310 nan 0.000 0.481 38 I N 2.249 122.821 120.570 0.004 0.000 2.533 38 I HA 0.407 4.577 4.170 -0.001 0.000 0.290 38 I C -1.363 174.762 176.117 0.013 0.000 1.056 38 I CA -0.939 60.359 61.300 -0.002 0.000 1.057 38 I CB 2.084 39.976 38.000 -0.180 0.000 1.240 38 I HN 0.601 nan 8.210 nan 0.000 0.423 39 L N 6.794 128.050 121.223 0.054 0.000 2.272 39 L HA 0.501 4.841 4.340 -0.001 0.000 0.289 39 L C 0.522 177.446 176.870 0.089 0.000 1.032 39 L CA 0.242 55.115 54.840 0.054 0.000 0.810 39 L CB 1.289 43.379 42.059 0.051 0.000 1.205 39 L HN 0.765 nan 8.230 nan 0.000 0.422 40 T N 0.353 114.928 114.554 0.034 0.000 2.788 40 T HA 0.135 4.485 4.350 -0.001 0.000 0.280 40 T C 1.097 175.867 174.700 0.116 0.000 0.984 40 T CA -0.305 61.820 62.100 0.041 0.000 0.972 40 T CB 0.411 69.139 68.868 -0.233 0.000 1.039 40 T HN 0.647 nan 8.240 nan 0.000 0.530 41 N N 0.981 119.784 118.700 0.172 0.000 2.223 41 N HA -0.138 4.602 4.740 -0.001 0.000 0.185 41 N C 1.127 176.705 175.510 0.113 0.000 1.016 41 N CA 1.474 54.617 53.050 0.155 0.000 0.863 41 N CB -0.342 38.246 38.487 0.168 0.000 0.983 41 N HN 0.858 nan 8.380 nan 0.000 0.429 42 N N -0.251 118.515 118.700 0.109 0.000 2.378 42 N HA 0.041 4.780 4.740 -0.001 0.000 0.243 42 N C -0.805 174.741 175.510 0.059 0.000 1.137 42 N CA -0.209 52.897 53.050 0.093 0.000 0.862 42 N CB 0.348 38.913 38.487 0.130 0.000 1.116 42 N HN -0.125 nan 8.380 nan 0.000 0.499 43 D N -0.547 119.881 120.400 0.046 0.000 2.837 43 D HA -0.138 4.502 4.640 -0.001 0.000 0.230 43 D C -0.702 175.593 176.300 -0.008 0.000 1.152 43 D CA 0.525 54.539 54.000 0.022 0.000 0.736 43 D CB -1.425 39.386 40.800 0.020 0.000 1.084 43 D HN 0.241 nan 8.370 nan 0.000 0.429 44 V N 0.768 120.669 119.914 -0.021 0.000 2.539 44 V HA 0.418 4.538 4.120 -0.001 0.000 0.292 44 V C 1.040 177.068 176.094 -0.111 0.000 1.045 44 V CA -0.663 61.585 62.300 -0.086 0.000 0.945 44 V CB 2.086 33.868 31.823 -0.069 0.000 0.993 44 V HN 0.035 nan 8.190 nan 0.000 0.464 45 I N 4.343 124.783 120.570 -0.217 0.000 2.359 45 I HA 0.464 4.634 4.170 -0.001 0.000 0.294 45 I C -0.860 175.031 176.117 -0.377 0.000 0.987 45 I CA -0.085 61.109 61.300 -0.177 0.000 1.225 45 I CB 1.203 39.128 38.000 -0.124 0.000 1.366 45 I HN 0.412 nan 8.210 nan 0.000 0.466 46 F N 3.094 122.964 119.950 -0.134 0.000 2.522 46 F HA 0.595 5.121 4.527 -0.002 0.000 0.324 46 F C 0.515 176.248 175.800 -0.111 0.000 1.077 46 F CA -0.504 57.420 58.000 -0.127 0.000 0.944 46 F CB 2.316 41.209 39.000 -0.178 0.000 1.175 46 F HN 0.378 nan 8.300 nan 0.000 0.468 47 T N -0.927 113.668 114.554 0.069 0.000 2.906 47 T HA 0.942 5.291 4.350 -0.001 0.000 0.295 47 T C -0.520 174.193 174.700 0.022 0.000 1.075 47 T CA -0.956 61.156 62.100 0.021 0.000 1.005 47 T CB 1.937 70.798 68.868 -0.011 0.000 1.136 47 T HN 0.951 nan 8.240 nan 0.000 0.498 48 G N -0.679 108.123 108.800 0.003 0.000 2.692 48 G HA2 0.812 4.772 3.960 -0.001 0.000 0.291 48 G HA3 0.812 4.772 3.960 -0.001 0.000 0.291 48 G C -1.520 173.379 174.900 -0.002 0.000 1.423 48 G CA -0.518 44.580 45.100 -0.002 0.000 0.843 48 G HN 1.153 nan 8.290 nan 0.000 0.486 49 A N 0.501 123.324 122.820 0.004 0.000 2.527 49 A HA 0.798 5.118 4.320 -0.001 0.000 0.293 49 A C -0.236 177.362 177.584 0.022 0.000 1.117 49 A CA -0.860 51.184 52.037 0.012 0.000 0.723 49 A CB 1.423 20.433 19.000 0.017 0.000 1.313 49 A HN 1.153 nan 8.150 nan 0.000 0.411 50 N N 0.353 119.073 118.700 0.033 0.000 2.518 50 N HA 0.311 5.050 4.740 -0.001 0.000 0.266 50 N C -0.943 174.614 175.510 0.078 0.000 1.196 50 N CA 0.026 53.102 53.050 0.044 0.000 0.947 50 N CB 1.182 39.703 38.487 0.056 0.000 1.098 50 N HN 0.288 nan 8.380 nan 0.000 0.450 51 V N 1.294 121.259 119.914 0.084 0.000 2.409 51 V HA 0.265 4.384 4.120 -0.001 0.000 0.290 51 V C 0.177 176.368 176.094 0.162 0.000 1.017 51 V CA -0.749 61.655 62.300 0.173 0.000 0.841 51 V CB 0.978 32.865 31.823 0.108 0.000 1.003 51 V HN 0.681 nan 8.190 nan 0.000 0.426 52 E N 3.393 123.738 120.200 0.242 0.000 2.267 52 E HA 0.502 4.852 4.350 -0.001 0.000 0.258 52 E C -0.544 176.174 176.600 0.197 0.000 1.074 52 E CA -0.704 55.758 56.400 0.104 0.000 0.915 52 E CB 1.455 31.165 29.700 0.017 0.000 1.186 52 E HN 0.625 nan 8.360 nan 0.000 0.439 53 N N -0.997 117.654 118.700 -0.080 0.000 2.591 53 N HA 0.184 4.923 4.740 -0.001 0.000 0.263 53 N C -0.196 175.028 175.510 -0.477 0.000 1.308 53 N CA 0.048 53.054 53.050 -0.073 0.000 0.837 53 N CB 1.800 40.285 38.487 -0.004 0.000 1.548 53 N HN 0.444 nan 8.380 nan 0.000 0.493 54 A N 1.407 124.050 122.820 -0.295 0.000 1.917 54 A HA -0.085 4.234 4.320 -0.001 0.000 0.219 54 A C 1.060 178.563 177.584 -0.135 0.000 1.182 54 A CA 1.555 53.425 52.037 -0.279 0.000 0.633 54 A CB -0.523 18.512 19.000 0.058 0.000 0.819 54 A HN 0.503 nan 8.150 nan 0.000 0.448 55 S N -1.175 114.494 115.700 -0.052 0.000 2.416 55 S HA 0.363 4.832 4.470 -0.001 0.000 0.287 55 S C 0.686 175.339 174.600 0.088 0.000 1.139 55 S CA -0.588 57.614 58.200 0.004 0.000 1.058 55 S CB -0.329 62.872 63.200 0.001 0.000 0.967 55 S HN 0.430 nan 8.310 nan 0.000 0.495 56 Y N 3.005 123.217 120.300 -0.146 0.000 2.241 56 Y HA -0.206 4.341 4.550 -0.004 0.000 0.286 56 Y C 2.756 178.608 175.900 -0.081 0.000 1.166 56 Y CA 0.936 58.959 58.100 -0.127 0.000 1.203 56 Y CB -0.051 38.349 38.460 -0.100 0.000 0.977 56 Y HN 0.619 nan 8.280 nan 0.000 0.529 57 S N 0.072 115.834 115.700 0.103 0.000 2.419 57 S HA -0.201 4.268 4.470 -0.001 0.000 0.235 57 S C 1.165 175.779 174.600 0.023 0.000 1.019 57 S CA 1.440 59.669 58.200 0.048 0.000 0.982 57 S CB -0.392 62.826 63.200 0.031 0.000 0.789 57 S HN 0.505 nan 8.310 nan 0.000 0.490 58 N N 0.089 118.799 118.700 0.017 0.000 2.383 58 N HA 0.148 4.888 4.740 -0.001 0.000 0.192 58 N C -0.456 175.050 175.510 -0.005 0.000 1.141 58 N CA -0.038 53.016 53.050 0.006 0.000 0.851 58 N CB -0.105 38.388 38.487 0.009 0.000 0.976 58 N HN 0.278 nan 8.380 nan 0.000 0.465 59 C N 1.129 120.414 119.300 -0.025 0.000 2.644 59 C HA 0.255 4.715 4.460 -0.001 0.000 0.417 59 C C 0.385 175.358 174.990 -0.029 0.000 1.304 59 C CA -0.658 58.336 59.018 -0.039 0.000 2.035 59 C CB -0.343 27.338 27.740 -0.098 0.000 2.673 59 C HN 0.304 nan 8.230 nan 0.000 0.602 60 I N 2.569 123.126 120.570 -0.021 0.000 2.389 60 I HA 0.228 4.397 4.170 -0.001 0.000 0.288 60 I C 0.368 176.464 176.117 -0.035 0.000 0.999 60 I CA -0.053 61.222 61.300 -0.041 0.000 1.129 60 I CB 0.993 38.967 38.000 -0.044 0.000 1.288 60 I HN 0.716 nan 8.210 nan 0.000 0.444 61 C N 3.947 123.218 119.300 -0.048 0.000 2.705 61 C HA 0.255 4.715 4.460 -0.001 0.000 0.382 61 C C 2.152 177.125 174.990 -0.028 0.000 1.322 61 C CA -0.063 58.942 59.018 -0.023 0.000 2.290 61 C CB 0.871 28.600 27.740 -0.017 0.000 2.650 61 C HN 0.961 nan 8.230 nan 0.000 0.695 62 A N 0.711 123.532 122.820 0.002 0.000 1.902 62 A HA -0.129 4.190 4.320 -0.001 0.000 0.217 62 A C 1.898 179.471 177.584 -0.018 0.000 1.181 62 A CA 1.814 53.850 52.037 -0.002 0.000 0.623 62 A CB -0.527 18.483 19.000 0.016 0.000 0.818 62 A HN 0.933 nan 8.150 nan 0.000 0.443 63 E N -0.169 120.028 120.200 -0.005 0.000 2.110 63 E HA -0.159 4.191 4.350 -0.001 0.000 0.193 63 E C 2.197 178.761 176.600 -0.060 0.000 0.988 63 E CA 1.392 57.794 56.400 0.004 0.000 0.804 63 E CB -0.201 29.533 29.700 0.056 0.000 0.745 63 E HN 0.577 nan 8.360 nan 0.000 0.458 64 R N 0.221 120.632 120.500 -0.147 0.000 2.090 64 R HA -0.030 4.310 4.340 -0.001 0.000 0.228 64 R C 2.525 178.675 176.300 -0.250 0.000 1.110 64 R CA 1.294 57.183 56.100 -0.352 0.000 0.973 64 R CB -0.213 29.782 30.300 -0.508 0.000 0.869 64 R HN 0.252 nan 8.270 nan 0.000 0.440 65 S N 0.609 116.224 115.700 -0.143 0.000 2.383 65 S HA -0.083 4.386 4.470 -0.001 0.000 0.227 65 S C 2.206 176.757 174.600 -0.082 0.000 1.026 65 S CA 0.954 59.099 58.200 -0.093 0.000 0.981 65 S CB -0.105 63.067 63.200 -0.047 0.000 0.818 65 S HN 0.327 nan 8.310 nan 0.000 0.472 66 A N 1.959 124.732 122.820 -0.080 0.000 1.898 66 A HA 0.150 4.470 4.320 -0.001 0.000 0.216 66 A C 2.375 179.850 177.584 -0.182 0.000 1.181 66 A CA 1.547 53.533 52.037 -0.084 0.000 0.620 66 A CB -0.735 18.228 19.000 -0.062 0.000 0.819 66 A HN 0.579 nan 8.150 nan 0.000 0.442 67 M N -0.588 118.901 119.600 -0.185 0.000 2.229 67 M HA -0.070 4.409 4.480 -0.001 0.000 0.264 67 M C 1.816 178.016 176.300 -0.166 0.000 1.063 67 M CA 0.912 56.069 55.300 -0.239 0.000 1.114 67 M CB -0.315 32.341 32.600 0.094 0.000 1.387 67 M HN 0.294 nan 8.290 nan 0.000 0.420 68 I N 0.468 120.979 120.570 -0.100 0.000 2.226 68 I HA -0.264 3.906 4.170 -0.001 0.000 0.245 68 I C 2.518 178.568 176.117 -0.111 0.000 1.100 68 I CA 1.541 62.807 61.300 -0.057 0.000 1.374 68 I CB -1.375 36.598 38.000 -0.045 0.000 1.057 68 I HN 0.393 nan 8.210 nan 0.000 0.413 69 Q N 0.319 120.044 119.800 -0.126 0.000 2.061 69 Q HA -0.155 4.184 4.340 -0.001 0.000 0.204 69 Q C 2.504 178.261 176.000 -0.404 0.000 0.984 69 Q CA 1.429 57.168 55.803 -0.107 0.000 0.846 69 Q CB -0.605 28.163 28.738 0.050 0.000 0.902 69 Q HN 0.375 nan 8.270 nan 0.000 0.421 70 V N 1.461 120.980 119.914 -0.659 0.000 2.261 70 V HA -0.262 3.857 4.120 -0.001 0.000 0.246 70 V C 2.506 178.307 176.094 -0.488 0.000 1.047 70 V CA 1.579 63.258 62.300 -1.034 0.000 1.015 70 V CB -0.712 30.469 31.823 -1.071 0.000 0.642 70 V HN 0.261 nan 8.190 nan 0.000 0.446 71 L N -0.969 120.092 121.223 -0.270 0.000 2.042 71 L HA -0.205 4.135 4.340 -0.001 0.000 0.210 71 L C 2.531 179.342 176.870 -0.098 0.000 1.076 71 L CA 1.317 56.084 54.840 -0.122 0.000 0.749 71 L CB -0.552 41.438 42.059 -0.115 0.000 0.893 71 L HN 0.297 nan 8.230 nan 0.000 0.432 72 M N -0.661 118.879 119.600 -0.100 0.000 2.549 72 M HA -0.052 4.428 4.480 -0.001 0.000 0.260 72 M C 2.062 178.335 176.300 -0.044 0.000 1.076 72 M CA 1.032 56.301 55.300 -0.050 0.000 1.090 72 M CB -1.163 31.423 32.600 -0.025 0.000 1.418 72 M HN 0.257 nan 8.290 nan 0.000 0.486 73 A N -0.781 121.987 122.820 -0.086 0.000 2.275 73 A HA 0.471 4.790 4.320 -0.001 0.000 0.212 73 A C 1.605 179.110 177.584 -0.131 0.000 1.201 73 A CA 0.734 52.760 52.037 -0.018 0.000 0.843 73 A CB -0.458 18.603 19.000 0.101 0.000 0.873 73 A HN 0.584 nan 8.150 nan 0.000 0.492 74 G N -0.722 107.995 108.800 -0.140 0.000 2.132 74 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.234 74 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.234 74 G C -0.101 174.663 174.900 -0.226 0.000 0.989 74 G CA 0.171 45.170 45.100 -0.168 0.000 0.676 74 G HN 0.657 nan 8.290 nan 0.000 0.522 75 H N 0.396 119.458 119.070 -0.014 0.000 2.741 75 H HA 0.333 4.889 4.556 -0.001 0.000 0.261 75 H C 1.348 176.792 175.328 0.193 0.000 1.365 75 H CA -0.391 55.712 56.048 0.091 0.000 1.266 75 H CB 0.425 30.228 29.762 0.068 0.000 1.485 75 H HN 0.362 nan 8.280 nan 0.000 0.529 76 R N 1.062 121.660 120.500 0.163 0.000 2.334 76 R HA 0.076 4.415 4.340 -0.001 0.000 0.220 76 R C 0.098 176.380 176.300 -0.029 0.000 0.917 76 R CA -0.004 56.143 56.100 0.078 0.000 1.073 76 R CB 0.477 30.811 30.300 0.057 0.000 1.056 76 R HN 0.462 nan 8.270 nan 0.000 0.506 77 S N -3.207 112.471 115.700 -0.037 0.000 2.587 77 S HA 0.474 4.943 4.470 -0.001 0.000 0.269 77 S C 0.360 174.907 174.600 -0.088 0.000 1.154 77 S CA -0.241 57.841 58.200 -0.196 0.000 0.824 77 S CB 1.600 64.748 63.200 -0.087 0.000 1.118 77 S HN 0.160 nan 8.310 nan 0.000 0.462 78 G N -0.139 108.583 108.800 -0.130 0.000 2.143 78 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.248 78 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.248 78 G C 0.018 175.055 174.900 0.229 0.000 0.991 78 G CA 0.171 45.301 45.100 0.051 0.000 0.689 78 G HN 0.837 nan 8.290 nan 0.000 0.522 79 W N 0.310 121.658 121.300 0.080 0.000 2.209 79 W HA 0.407 5.065 4.660 -0.002 0.000 0.344 79 W C 1.295 178.028 176.519 0.356 0.000 1.285 79 W CA -0.103 57.339 57.345 0.162 0.000 1.267 79 W CB 0.210 29.726 29.460 0.093 0.000 1.167 79 W HN 0.159 nan 8.180 nan 0.000 0.574 80 K N 1.096 121.817 120.400 0.535 0.000 2.276 80 K HA 0.167 4.487 4.320 -0.001 0.000 0.198 80 K C 0.348 177.036 176.600 0.147 0.000 1.052 80 K CA 0.609 57.097 56.287 0.334 0.000 0.984 80 K CB 0.609 33.212 32.500 0.172 0.000 0.836 80 K HN 0.349 nan 8.250 nan 0.000 0.490 81 C N 0.060 119.436 119.300 0.126 0.000 3.303 81 C HA 0.571 5.030 4.460 -0.001 0.000 0.340 81 C C -2.001 172.970 174.990 -0.031 0.000 1.274 81 C CA -0.901 57.952 59.018 -0.274 0.000 1.234 81 C CB 1.412 29.057 27.740 -0.158 0.000 1.532 81 C HN 0.356 nan 8.230 nan 0.000 0.483 82 M N 3.858 123.381 119.600 -0.129 0.000 2.386 82 M HA 0.776 5.256 4.480 -0.001 0.000 0.293 82 M C -1.945 174.362 176.300 0.012 0.000 1.120 82 M CA -0.389 54.959 55.300 0.080 0.000 0.909 82 M CB 1.943 34.726 32.600 0.305 0.000 1.661 82 M HN 0.549 nan 8.290 nan 0.000 0.452 83 V N 5.613 125.542 119.914 0.026 0.000 2.588 83 V HA 0.591 4.710 4.120 -0.001 0.000 0.304 83 V C -0.645 175.465 176.094 0.026 0.000 1.042 83 V CA -0.563 61.744 62.300 0.012 0.000 0.877 83 V CB 2.045 33.866 31.823 -0.003 0.000 0.996 83 V HN 0.787 nan 8.190 nan 0.000 0.425 84 I N 3.871 124.459 120.570 0.030 0.000 2.465 84 I HA 0.607 4.777 4.170 -0.001 0.000 0.291 84 I C -0.651 175.480 176.117 0.024 0.000 1.014 84 I CA -0.375 60.947 61.300 0.035 0.000 1.093 84 I CB 1.914 39.948 38.000 0.056 0.000 1.267 84 I HN 0.646 nan 8.210 nan 0.000 0.431 85 C N 4.629 123.936 119.300 0.012 0.000 2.609 85 C HA 0.931 5.390 4.460 -0.001 0.000 0.313 85 C C 0.110 175.085 174.990 -0.026 0.000 1.175 85 C CA -0.012 59.003 59.018 -0.005 0.000 1.434 85 C CB 0.581 28.309 27.740 -0.019 0.000 2.005 85 C HN 0.997 nan 8.230 nan 0.000 0.471 86 G N 2.783 111.558 108.800 -0.041 0.000 2.798 86 G HA2 0.456 4.416 3.960 -0.001 0.000 0.286 86 G HA3 0.456 4.416 3.960 -0.001 0.000 0.286 86 G C -0.975 173.769 174.900 -0.260 0.000 1.389 86 G CA -0.272 44.739 45.100 -0.148 0.000 0.894 86 G HN 0.597 nan 8.290 nan 0.000 0.488 87 D N 0.965 120.980 120.400 -0.641 0.000 2.885 87 D HA 0.263 4.903 4.640 -0.001 0.000 0.234 87 D C 0.139 176.314 176.300 -0.208 0.000 1.129 87 D CA 0.530 54.222 54.000 -0.514 0.000 0.991 87 D CB 0.078 40.453 40.800 -0.709 0.000 1.137 87 D HN 0.088 nan 8.370 nan 0.000 0.459 88 S N 1.126 116.814 115.700 -0.019 0.000 2.532 88 S HA 0.084 4.554 4.470 -0.001 0.000 0.318 88 S C 1.228 175.862 174.600 0.057 0.000 1.083 88 S CA -0.775 57.499 58.200 0.124 0.000 1.131 88 S CB 1.931 65.239 63.200 0.181 0.000 0.973 88 S HN 0.093 nan 8.310 nan 0.000 0.468 89 E N 3.079 123.310 120.200 0.052 0.000 2.072 89 E HA -0.220 4.130 4.350 -0.001 0.000 0.218 89 E C 0.899 177.514 176.600 0.026 0.000 1.051 89 E CA 1.997 58.415 56.400 0.029 0.000 0.880 89 E CB -0.026 29.693 29.700 0.031 0.000 0.783 89 E HN 0.640 nan 8.360 nan 0.000 0.473 90 D N 0.206 120.626 120.400 0.033 0.000 2.584 90 D HA -0.029 4.611 4.640 -0.001 0.000 0.254 90 D C 0.818 177.136 176.300 0.030 0.000 1.085 90 D CA 0.208 54.224 54.000 0.027 0.000 0.971 90 D CB -0.596 40.219 40.800 0.024 0.000 1.103 90 D HN 0.288 nan 8.370 nan 0.000 0.453 91 Q N 0.898 120.721 119.800 0.038 0.000 2.395 91 Q HA 0.178 4.518 4.340 -0.001 0.000 0.271 91 Q C -0.368 175.661 176.000 0.048 0.000 1.026 91 Q CA -0.041 55.785 55.803 0.039 0.000 0.900 91 Q CB 0.491 29.252 28.738 0.039 0.000 1.266 91 Q HN 0.100 nan 8.270 nan 0.000 0.430 92 C N 2.709 122.033 119.300 0.040 0.000 2.585 92 C HA 0.212 4.672 4.460 -0.001 0.000 0.406 92 C C 0.523 175.548 174.990 0.058 0.000 1.312 92 C CA -0.929 58.114 59.018 0.043 0.000 1.924 92 C CB -0.250 27.509 27.740 0.031 0.000 2.578 92 C HN 0.627 nan 8.230 nan 0.000 0.580 93 V N 4.565 124.525 119.914 0.075 0.000 2.585 93 V HA 0.163 4.282 4.120 -0.001 0.000 0.296 93 V C 0.639 176.778 176.094 0.075 0.000 1.035 93 V CA 0.715 63.075 62.300 0.101 0.000 1.084 93 V CB 1.099 33.002 31.823 0.134 0.000 0.953 93 V HN 0.966 nan 8.190 nan 0.000 0.483 94 S N 5.569 121.309 115.700 0.068 0.000 2.549 94 S HA 0.641 5.110 4.470 -0.001 0.000 0.297 94 S C -2.473 172.164 174.600 0.063 0.000 1.115 94 S CA -1.328 56.907 58.200 0.058 0.000 1.059 94 S CB 1.557 64.784 63.200 0.044 0.000 1.046 94 S HN 0.664 nan 8.310 nan 0.000 0.506 95 P HA 0.240 nan 4.420 nan 0.000 0.276 95 P C -0.194 177.143 177.300 0.063 0.000 1.230 95 P CA -0.578 62.567 63.100 0.076 0.000 0.776 95 P CB -0.046 31.714 31.700 0.100 0.000 0.888 96 C N 0.899 120.231 119.300 0.053 0.000 2.563 96 C HA 0.537 4.996 4.460 -0.001 0.000 0.358 96 C C 2.247 177.269 174.990 0.053 0.000 1.336 96 C CA 0.396 59.437 59.018 0.039 0.000 2.454 96 C CB -0.262 27.491 27.740 0.021 0.000 2.448 96 C HN 0.741 nan 8.230 nan 0.000 0.670 97 G N 0.492 109.318 108.800 0.043 0.000 2.422 97 G HA2 -0.098 3.861 3.960 -0.001 0.000 0.218 97 G HA3 -0.098 3.861 3.960 -0.001 0.000 0.218 97 G C 1.227 176.169 174.900 0.069 0.000 1.146 97 G CA 1.287 46.417 45.100 0.051 0.000 0.769 97 G HN 0.811 nan 8.290 nan 0.000 0.547 98 V N 0.531 120.484 119.914 0.064 0.000 2.295 98 V HA -0.234 3.885 4.120 -0.001 0.000 0.246 98 V C 3.003 179.180 176.094 0.138 0.000 1.049 98 V CA 1.853 64.206 62.300 0.087 0.000 1.024 98 V CB -0.845 31.013 31.823 0.057 0.000 0.648 98 V HN 0.491 nan 8.190 nan 0.000 0.447 99 C N -0.258 119.110 119.300 0.113 0.000 2.435 99 C HA -0.071 4.388 4.460 -0.001 0.000 0.279 99 C C 2.890 178.005 174.990 0.209 0.000 1.321 99 C CA 0.579 59.688 59.018 0.151 0.000 1.752 99 C CB -1.178 26.620 27.740 0.097 0.000 1.959 99 C HN 0.504 nan 8.230 nan 0.000 0.500 100 R N 0.477 121.071 120.500 0.158 0.000 2.096 100 R HA -0.171 4.168 4.340 -0.001 0.000 0.235 100 R C 2.222 178.613 176.300 0.152 0.000 1.127 100 R CA 1.433 57.624 56.100 0.152 0.000 0.968 100 R CB -0.380 29.986 30.300 0.110 0.000 0.861 100 R HN 0.452 nan 8.270 nan 0.000 0.440 101 Q N 0.260 120.150 119.800 0.149 0.000 2.119 101 Q HA -0.121 4.218 4.340 -0.001 0.000 0.201 101 Q C 1.589 177.675 176.000 0.144 0.000 0.972 101 Q CA 1.464 57.342 55.803 0.125 0.000 0.847 101 Q CB -0.220 28.590 28.738 0.119 0.000 0.903 101 Q HN 0.280 nan 8.270 nan 0.000 0.433 102 F N -0.213 119.795 119.950 0.096 0.000 2.113 102 F HA -0.077 4.449 4.527 -0.001 0.000 0.297 102 F C 1.729 177.656 175.800 0.212 0.000 1.103 102 F CA 1.325 59.417 58.000 0.154 0.000 1.248 102 F CB -0.062 39.045 39.000 0.178 0.000 0.999 102 F HN 0.075 nan 8.300 nan 0.000 0.475 103 I N 0.139 120.963 120.570 0.423 0.000 2.226 103 I HA -0.353 3.816 4.170 -0.001 0.000 0.245 103 I C 2.083 178.248 176.117 0.080 0.000 1.100 103 I CA 1.742 63.244 61.300 0.335 0.000 1.374 103 I CB -0.752 37.421 38.000 0.288 0.000 1.057 103 I HN 0.183 nan 8.210 nan 0.000 0.413 104 N N 1.026 119.742 118.700 0.026 0.000 2.258 104 N HA -0.272 4.467 4.740 -0.001 0.000 0.187 104 N C 1.692 177.062 175.510 -0.234 0.000 1.012 104 N CA 1.284 54.288 53.050 -0.077 0.000 0.870 104 N CB -0.065 38.402 38.487 -0.033 0.000 0.977 104 N HN 0.276 nan 8.380 nan 0.000 0.434 105 E N -1.294 118.682 120.200 -0.374 0.000 2.268 105 E HA -0.059 4.290 4.350 -0.001 0.000 0.195 105 E C 0.544 176.514 176.600 -1.049 0.000 0.995 105 E CA 1.156 57.100 56.400 -0.761 0.000 0.836 105 E CB -0.096 28.947 29.700 -1.095 0.000 0.763 105 E HN 0.554 nan 8.360 nan 0.000 0.491 106 F N -1.051 118.643 119.950 -0.427 0.000 2.746 106 F HA 0.216 4.742 4.527 -0.002 0.000 0.313 106 F C 0.439 175.788 175.800 -0.751 0.000 1.095 106 F CA -0.327 57.272 58.000 -0.668 0.000 1.224 106 F CB 0.779 39.125 39.000 -1.089 0.000 1.060 106 F HN -0.118 nan 8.300 nan 0.000 0.584 107 V N -1.262 118.376 119.914 -0.461 0.000 3.103 107 V HA 0.817 4.936 4.120 -0.001 0.000 0.318 107 V C 0.161 176.134 176.094 -0.200 0.000 1.114 107 V CA -1.340 60.699 62.300 -0.437 0.000 1.020 107 V CB 1.512 32.883 31.823 -0.754 0.000 1.085 107 V HN -0.054 nan 8.190 nan 0.000 0.446 108 V N -0.164 119.705 119.914 -0.075 0.000 3.214 108 V HA 0.465 4.585 4.120 -0.001 0.000 0.306 108 V C 1.401 177.531 176.094 0.060 0.000 1.078 108 V CA -0.271 62.025 62.300 -0.006 0.000 1.077 108 V CB 0.403 32.244 31.823 0.031 0.000 1.121 108 V HN 0.955 nan 8.190 nan 0.000 0.468 109 K N -0.079 120.348 120.400 0.045 0.000 2.147 109 K HA -0.124 4.196 4.320 -0.001 0.000 0.205 109 K C 1.309 177.970 176.600 0.103 0.000 1.049 109 K CA 2.062 58.388 56.287 0.065 0.000 0.936 109 K CB -0.120 32.400 32.500 0.033 0.000 0.722 109 K HN 0.871 nan 8.250 nan 0.000 0.446 110 D N -0.287 120.175 120.400 0.104 0.000 2.349 110 D HA -0.052 4.588 4.640 -0.001 0.000 0.224 110 D C -0.007 176.377 176.300 0.140 0.000 1.029 110 D CA 0.076 54.134 54.000 0.097 0.000 0.879 110 D CB -0.122 40.719 40.800 0.068 0.000 0.906 110 D HN 0.041 nan 8.370 nan 0.000 0.528 111 F N 3.303 123.279 119.950 0.043 0.000 2.571 111 F HA 0.100 4.625 4.527 -0.002 0.000 0.390 111 F C -2.030 173.813 175.800 0.072 0.000 1.043 111 F CA -2.199 55.842 58.000 0.068 0.000 1.164 111 F CB 0.350 39.403 39.000 0.088 0.000 1.049 111 F HN -0.085 nan 8.300 nan 0.000 0.552 112 P HA 0.157 nan 4.420 nan 0.000 0.281 112 P C -0.862 176.144 177.300 -0.491 0.000 1.252 112 P CA -0.131 62.747 63.100 -0.370 0.000 0.778 112 P CB 1.346 32.888 31.700 -0.264 0.000 0.895 113 I N 4.414 124.877 120.570 -0.178 0.000 2.382 113 I HA 0.219 4.388 4.170 -0.001 0.000 0.285 113 I C 0.113 176.209 176.117 -0.036 0.000 1.007 113 I CA -0.935 60.328 61.300 -0.063 0.000 1.142 113 I CB 1.779 39.825 38.000 0.077 0.000 1.289 113 I HN 0.054 nan 8.210 nan 0.000 0.453 114 V N 7.548 127.439 119.914 -0.039 0.000 2.407 114 V HA 0.427 4.546 4.120 -0.001 0.000 0.278 114 V C 0.282 176.379 176.094 0.006 0.000 1.037 114 V CA -0.452 61.836 62.300 -0.020 0.000 0.900 114 V CB 1.568 33.371 31.823 -0.032 0.000 0.983 114 V HN 0.600 nan 8.190 nan 0.000 0.459 115 M N 6.455 126.063 119.600 0.013 0.000 2.114 115 M HA 0.553 5.032 4.480 -0.001 0.000 0.332 115 M C -0.842 175.469 176.300 0.018 0.000 1.014 115 M CA -0.054 55.261 55.300 0.024 0.000 0.956 115 M CB 1.382 34.002 32.600 0.034 0.000 1.551 115 M HN 0.408 nan 8.290 nan 0.000 0.427 116 L N 2.661 123.894 121.223 0.017 0.000 2.334 116 L HA 0.581 4.921 4.340 -0.001 0.000 0.270 116 L C 0.163 177.042 176.870 0.015 0.000 1.018 116 L CA -1.207 53.639 54.840 0.010 0.000 0.811 116 L CB 1.216 43.276 42.059 0.001 0.000 1.271 116 L HN 0.697 nan 8.230 nan 0.000 0.443 117 N N -0.766 117.940 118.700 0.011 0.000 2.413 117 N HA 0.034 4.773 4.740 -0.001 0.000 0.266 117 N C 0.773 176.282 175.510 -0.002 0.000 1.238 117 N CA -0.126 52.932 53.050 0.013 0.000 0.972 117 N CB 0.771 39.266 38.487 0.013 0.000 1.210 117 N HN 0.647 nan 8.380 nan 0.000 0.547 118 S N -1.331 114.364 115.700 -0.009 0.000 2.420 118 S HA -0.234 4.235 4.470 -0.001 0.000 0.237 118 S C 1.430 176.011 174.600 -0.032 0.000 1.023 118 S CA 1.823 60.002 58.200 -0.035 0.000 0.991 118 S CB -1.292 61.882 63.200 -0.045 0.000 0.792 118 S HN 0.861 nan 8.310 nan 0.000 0.488 119 T N -3.494 111.049 114.554 -0.019 0.000 3.037 119 T HA 0.504 4.854 4.350 -0.001 0.000 0.251 119 T C 1.590 176.281 174.700 -0.016 0.000 1.079 119 T CA 0.598 62.687 62.100 -0.018 0.000 1.067 119 T CB -0.230 68.629 68.868 -0.013 0.000 0.948 119 T HN 1.304 nan 8.240 nan 0.000 0.496 120 G N 1.558 110.351 108.800 -0.012 0.000 2.147 120 G HA2 -0.311 3.648 3.960 -0.001 0.000 0.244 120 G HA3 -0.311 3.648 3.960 -0.001 0.000 0.244 120 G C 0.941 175.836 174.900 -0.008 0.000 1.005 120 G CA 0.796 45.890 45.100 -0.011 0.000 0.713 120 G HN 1.099 nan 8.290 nan 0.000 0.515 121 S N -1.365 114.331 115.700 -0.006 0.000 2.501 121 S HA 0.384 4.853 4.470 -0.001 0.000 0.220 121 S C 1.044 175.643 174.600 -0.002 0.000 0.997 121 S CA 0.637 58.834 58.200 -0.005 0.000 0.919 121 S CB 0.534 63.732 63.200 -0.004 0.000 0.778 121 S HN 0.682 nan 8.310 nan 0.000 0.523 122 R N 0.536 121.035 120.500 -0.001 0.000 2.808 122 R HA 0.714 5.054 4.340 -0.001 0.000 0.272 122 R C -1.181 175.120 176.300 0.002 0.000 0.995 122 R CA -0.291 55.810 56.100 0.002 0.000 0.917 122 R CB 2.160 32.463 30.300 0.005 0.000 1.217 122 R HN 0.386 nan 8.270 nan 0.000 0.471 123 S N 0.358 116.059 115.700 0.003 0.000 2.625 123 S HA 0.615 5.084 4.470 -0.001 0.000 0.271 123 S C -1.459 173.143 174.600 0.004 0.000 1.161 123 S CA -1.130 57.071 58.200 0.003 0.000 0.820 123 S CB 2.409 65.608 63.200 -0.002 0.000 1.137 123 S HN 0.517 nan 8.310 nan 0.000 0.470 124 K N 0.841 121.245 120.400 0.006 0.000 2.535 124 K HA 0.630 4.950 4.320 -0.001 0.000 0.251 124 K C -1.731 174.871 176.600 0.003 0.000 0.942 124 K CA -0.773 55.518 56.287 0.007 0.000 0.798 124 K CB 2.433 34.941 32.500 0.013 0.000 1.267 124 K HN 0.513 nan 8.250 nan 0.000 0.434 125 V N 3.725 123.638 119.914 -0.001 0.000 2.513 125 V HA 0.558 4.677 4.120 -0.001 0.000 0.299 125 V C -0.213 175.881 176.094 -0.000 0.000 1.035 125 V CA -0.646 61.649 62.300 -0.009 0.000 0.889 125 V CB 1.441 33.253 31.823 -0.019 0.000 0.988 125 V HN 0.708 nan 8.190 nan 0.000 0.440 126 M N 3.143 122.744 119.600 0.002 0.000 2.484 126 M HA 0.444 4.923 4.480 -0.001 0.000 0.289 126 M C -0.214 176.099 176.300 0.022 0.000 1.206 126 M CA -0.313 54.997 55.300 0.018 0.000 0.892 126 M CB 2.778 35.398 32.600 0.033 0.000 1.712 126 M HN 0.843 nan 8.290 nan 0.000 0.462 127 T N -1.395 113.181 114.554 0.037 0.000 2.902 127 T HA 0.406 4.756 4.350 -0.001 0.000 0.280 127 T C 0.912 175.679 174.700 0.110 0.000 0.992 127 T CA -0.685 61.453 62.100 0.063 0.000 1.015 127 T CB 1.406 70.310 68.868 0.059 0.000 1.044 127 T HN 0.699 nan 8.240 nan 0.000 0.520 128 M N 2.002 121.712 119.600 0.184 0.000 2.106 128 M HA 0.068 4.548 4.480 -0.001 0.000 0.259 128 M C 2.218 178.584 176.300 0.109 0.000 1.068 128 M CA 2.454 57.868 55.300 0.190 0.000 1.100 128 M CB -1.292 31.448 32.600 0.233 0.000 1.351 128 M HN 0.888 nan 8.290 nan 0.000 0.404 129 G N -0.907 107.945 108.800 0.088 0.000 2.422 129 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.218 129 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.218 129 G C 1.409 176.337 174.900 0.047 0.000 1.146 129 G CA 1.093 46.225 45.100 0.055 0.000 0.769 129 G HN 0.625 nan 8.290 nan 0.000 0.547 130 E N -0.284 119.947 120.200 0.051 0.000 2.158 130 E HA 0.102 4.451 4.350 -0.001 0.000 0.191 130 E C 2.403 179.030 176.600 0.045 0.000 0.982 130 E CA 0.205 56.630 56.400 0.042 0.000 0.823 130 E CB -0.058 29.665 29.700 0.037 0.000 0.766 130 E HN 0.378 nan 8.360 nan 0.000 0.468 131 L N 0.025 121.284 121.223 0.060 0.000 2.341 131 L HA 0.050 4.389 4.340 -0.001 0.000 0.214 131 L C 0.570 177.475 176.870 0.059 0.000 1.115 131 L CA 0.203 55.081 54.840 0.063 0.000 0.820 131 L CB 0.451 42.560 42.059 0.084 0.000 0.944 131 L HN 0.080 nan 8.230 nan 0.000 0.452 132 L N 0.430 121.687 121.223 0.056 0.000 2.448 132 L HA 0.450 4.790 4.340 -0.001 0.000 0.257 132 L C -2.597 174.294 176.870 0.034 0.000 1.504 132 L CA -1.403 53.465 54.840 0.047 0.000 0.852 132 L CB 0.709 42.801 42.059 0.056 0.000 1.051 132 L HN -0.229 nan 8.230 nan 0.000 0.518 133 P HA 0.163 nan 4.420 nan 0.000 0.269 133 P C 0.398 177.705 177.300 0.011 0.000 1.209 133 P CA -0.118 62.993 63.100 0.018 0.000 0.776 133 P CB 0.473 32.184 31.700 0.017 0.000 0.876 134 M N -0.231 119.371 119.600 0.003 0.000 2.175 134 M HA -0.285 4.194 4.480 -0.001 0.000 0.192 134 M C -0.582 175.712 176.300 -0.010 0.000 0.473 134 M CA -0.000 55.296 55.300 -0.007 0.000 0.414 134 M CB -1.085 31.513 32.600 -0.003 0.000 1.069 134 M HN 0.451 nan 8.290 nan 0.000 0.933 135 A N 1.572 124.386 122.820 -0.009 0.000 2.425 135 A HA 0.364 4.683 4.320 -0.001 0.000 0.249 135 A C -0.313 177.264 177.584 -0.012 0.000 1.084 135 A CA -0.320 51.720 52.037 0.006 0.000 0.781 135 A CB 0.159 19.159 19.000 0.001 0.000 1.019 135 A HN 0.579 nan 8.150 nan 0.000 0.490 136 F N 2.929 122.803 119.950 -0.127 0.000 2.533 136 F HA 0.458 4.984 4.527 -0.001 0.000 0.378 136 F C 0.775 176.503 175.800 -0.120 0.000 1.070 136 F CA 0.999 58.897 58.000 -0.171 0.000 1.172 136 F CB 0.045 38.961 39.000 -0.139 0.000 1.085 136 F HN 0.640 nan 8.300 nan 0.000 0.552 137 G N 5.718 114.147 108.800 -0.618 0.000 3.105 137 G HA2 0.422 4.382 3.960 -0.001 0.000 0.277 137 G HA3 0.422 4.382 3.960 -0.001 0.000 0.277 137 G C -2.449 172.144 174.900 -0.512 0.000 1.375 137 G CA -1.180 43.645 45.100 -0.458 0.000 0.962 137 G HN 0.311 nan 8.290 nan 0.000 0.541 138 P HA -0.091 nan 4.420 nan 0.000 0.216 138 P C 2.306 179.493 177.300 -0.189 0.000 1.150 138 P CA 2.169 65.126 63.100 -0.238 0.000 0.837 138 P CB 0.128 31.717 31.700 -0.185 0.000 0.786 139 S N -1.602 114.001 115.700 -0.163 0.000 2.402 139 S HA -0.280 4.189 4.470 -0.001 0.000 0.233 139 S C 1.936 176.490 174.600 -0.077 0.000 1.030 139 S CA 1.588 59.727 58.200 -0.102 0.000 1.003 139 S CB -1.525 61.629 63.200 -0.077 0.000 0.813 139 S HN 0.212 nan 8.310 nan 0.000 0.477 140 H N 0.733 119.641 119.070 -0.270 0.000 2.470 140 H HA 0.430 4.986 4.556 0.000 0.000 0.289 140 H C 0.786 176.014 175.328 -0.167 0.000 1.033 140 H CA 0.755 56.660 56.048 -0.238 0.000 1.331 140 H CB -0.052 29.459 29.762 -0.419 0.000 1.414 140 H HN 0.377 nan 8.280 nan 0.000 0.545 141 L N 0.000 121.150 121.223 -0.121 0.000 2.949 141 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 141 L CA 0.000 54.793 54.840 -0.078 0.000 0.813 141 L CB 0.000 42.022 42.059 -0.062 0.000 0.961 141 L HN 0.000 nan 8.230 nan 0.000 0.502