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 3k1x_1_B DATA FIRST_RESID 1 DATA SEQUENCE KKPKLLYCSN GGHFLRILPD GTVDGTRDRS DQHIQLQLSA ESVGEVYIKS DATA SEQUENCE TETGQYLAMD TDGLLYGSQT PNEECLFLER LEENHYNTYI SKKHAEKNWF DATA SEQUENCE VGLKKNGSCK RGPRTHYGQK AILFLPLPVS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.609 176.600 0.016 0.000 0.988 1 K CA 0.000 56.303 56.287 0.027 0.000 0.838 1 K CB 0.000 32.520 32.500 0.033 0.000 1.064 2 K N 1.957 122.363 120.400 0.011 0.000 2.210 2 K HA 0.536 4.856 4.320 -0.000 0.000 0.236 2 K C -2.361 174.237 176.600 -0.003 0.000 1.016 2 K CA -2.163 54.124 56.287 0.000 0.000 0.913 2 K CB 0.744 33.242 32.500 -0.004 0.000 1.141 2 K HN 0.301 nan 8.250 nan 0.000 0.462 3 P HA 0.177 nan 4.420 nan 0.000 0.274 3 P C -1.228 176.061 177.300 -0.017 0.000 1.256 3 P CA -0.296 62.791 63.100 -0.021 0.000 0.795 3 P CB 0.700 32.379 31.700 -0.036 0.000 1.038 4 K N -0.021 120.370 120.400 -0.015 0.000 2.508 4 K HA 0.517 4.837 4.320 -0.000 0.000 0.260 4 K C -0.672 175.932 176.600 0.007 0.000 0.949 4 K CA -0.790 55.499 56.287 0.004 0.000 0.834 4 K CB 1.818 34.335 32.500 0.029 0.000 1.365 4 K HN 0.325 nan 8.250 nan 0.000 0.437 5 L N 2.989 124.231 121.223 0.032 0.000 2.350 5 L HA 0.454 4.794 4.340 -0.000 0.000 0.275 5 L C -0.457 176.555 176.870 0.237 0.000 1.099 5 L CA -0.820 54.088 54.840 0.114 0.000 0.808 5 L CB 0.443 42.532 42.059 0.050 0.000 1.149 5 L HN 0.376 nan 8.230 nan 0.000 0.442 6 L N 3.460 124.866 121.223 0.305 0.000 2.337 6 L HA 0.320 4.660 4.340 -0.000 0.000 0.269 6 L C -0.794 176.395 176.870 0.531 0.000 1.018 6 L CA -0.533 54.516 54.840 0.349 0.000 0.876 6 L CB 0.735 42.872 42.059 0.131 0.000 1.236 6 L HN 0.438 nan 8.230 nan 0.000 0.436 7 Y N 3.168 123.671 120.300 0.339 0.000 2.393 7 Y HA 0.181 4.731 4.550 -0.000 0.000 0.338 7 Y C 0.142 176.084 175.900 0.069 0.000 1.029 7 Y CA -0.245 57.929 58.100 0.124 0.000 1.239 7 Y CB 1.019 39.494 38.460 0.026 0.000 1.170 7 Y HN 0.598 nan 8.280 nan 0.000 0.515 8 C N 6.823 125.793 119.300 -0.549 0.000 2.265 8 C HA 0.272 4.732 4.460 -0.000 0.000 0.332 8 C C 1.497 176.033 174.990 -0.756 0.000 1.248 8 C CA 0.181 58.767 59.018 -0.719 0.000 1.727 8 C CB -1.191 26.155 27.740 -0.656 0.000 2.348 8 C HN 1.033 nan 8.230 nan 0.000 0.519 9 S N 4.251 119.710 115.700 -0.401 0.000 2.555 9 S HA -0.134 4.336 4.470 -0.000 0.000 0.230 9 S C 1.570 175.997 174.600 -0.289 0.000 0.978 9 S CA 1.256 59.288 58.200 -0.280 0.000 0.934 9 S CB -0.436 62.680 63.200 -0.141 0.000 0.766 9 S HN 0.878 nan 8.310 nan 0.000 0.533 10 N N 2.746 121.260 118.700 -0.311 0.000 2.039 10 N HA -0.019 4.721 4.740 -0.000 0.000 0.193 10 N C 1.529 176.947 175.510 -0.153 0.000 1.044 10 N CA 1.995 54.917 53.050 -0.214 0.000 0.847 10 N CB -0.912 37.460 38.487 -0.192 0.000 1.030 10 N HN 0.536 nan 8.380 nan 0.000 0.422 11 G N -2.815 105.913 108.800 -0.120 0.000 3.228 11 G HA2 0.388 4.348 3.960 -0.000 0.000 0.245 11 G HA3 0.388 4.348 3.960 -0.000 0.000 0.245 11 G C 0.353 175.035 174.900 -0.363 0.000 1.051 11 G CA 0.201 45.249 45.100 -0.087 0.000 0.809 11 G HN 0.621 nan 8.290 nan 0.000 0.531 12 G N 0.292 108.784 108.800 -0.514 0.000 2.325 12 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.248 12 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.248 12 G C -0.404 173.950 174.900 -0.911 0.000 1.108 12 G CA -0.166 44.515 45.100 -0.698 0.000 0.881 12 G HN 0.725 nan 8.290 nan 0.000 0.494 13 H N -1.374 117.263 119.070 -0.722 0.000 2.572 13 H HA 0.645 5.201 4.556 -0.000 0.000 0.359 13 H C -0.106 174.933 175.328 -0.483 0.000 1.134 13 H CA -0.812 54.970 56.048 -0.442 0.000 1.187 13 H CB 0.966 30.612 29.762 -0.192 0.000 1.597 13 H HN 0.149 nan 8.280 nan 0.000 0.524 14 F N 1.934 122.012 119.950 0.215 0.000 2.427 14 F HA 0.106 4.633 4.527 -0.000 0.000 0.352 14 F C 0.321 176.228 175.800 0.180 0.000 1.100 14 F CA -0.757 57.372 58.000 0.216 0.000 1.191 14 F CB 0.291 39.401 39.000 0.184 0.000 1.128 14 F HN 0.298 nan 8.300 nan 0.000 0.533 15 L N 4.747 126.156 121.223 0.311 0.000 2.499 15 L HA 0.211 4.551 4.340 -0.000 0.000 0.273 15 L C -0.004 176.950 176.870 0.139 0.000 1.195 15 L CA 0.381 55.330 54.840 0.180 0.000 0.882 15 L CB 0.097 42.178 42.059 0.037 0.000 1.133 15 L HN 0.720 nan 8.230 nan 0.000 0.483 16 R N 5.298 125.858 120.500 0.100 0.000 2.575 16 R HA 0.581 4.921 4.340 -0.000 0.000 0.293 16 R C -1.392 174.938 176.300 0.049 0.000 0.983 16 R CA -0.624 55.537 56.100 0.102 0.000 0.887 16 R CB 1.046 31.425 30.300 0.131 0.000 1.184 16 R HN 0.751 nan 8.270 nan 0.000 0.445 17 I N 6.661 127.257 120.570 0.044 0.000 2.412 17 I HA 0.215 4.385 4.170 -0.000 0.000 0.279 17 I C -0.075 176.037 176.117 -0.010 0.000 1.063 17 I CA -0.578 60.728 61.300 0.009 0.000 1.193 17 I CB 1.002 38.994 38.000 -0.012 0.000 1.370 17 I HN 0.445 nan 8.210 nan 0.000 0.479 18 L N 7.292 128.478 121.223 -0.061 0.000 2.452 18 L HA 0.156 4.496 4.340 -0.000 0.000 0.267 18 L C -1.201 175.573 176.870 -0.161 0.000 1.188 18 L CA -1.243 53.473 54.840 -0.208 0.000 0.821 18 L CB 0.471 42.436 42.059 -0.156 0.000 1.102 18 L HN 0.289 nan 8.230 nan 0.000 0.470 19 P HA -0.132 nan 4.420 nan 0.000 0.225 19 P C 0.539 177.815 177.300 -0.040 0.000 1.148 19 P CA 0.762 63.802 63.100 -0.099 0.000 0.779 19 P CB -0.002 31.637 31.700 -0.101 0.000 0.780 20 D N -1.483 118.889 120.400 -0.045 0.000 2.363 20 D HA 0.022 4.662 4.640 -0.000 0.000 0.226 20 D C 1.481 177.795 176.300 0.024 0.000 1.020 20 D CA 0.815 54.810 54.000 -0.009 0.000 0.892 20 D CB -0.954 39.837 40.800 -0.015 0.000 0.900 20 D HN 0.225 nan 8.370 nan 0.000 0.531 21 G N -0.689 108.132 108.800 0.035 0.000 2.175 21 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.244 21 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.244 21 G C 0.388 175.347 174.900 0.098 0.000 0.982 21 G CA 0.218 45.377 45.100 0.098 0.000 0.641 21 G HN 0.449 nan 8.290 nan 0.000 0.527 22 T N 1.284 115.864 114.554 0.044 0.000 2.834 22 T HA 0.462 4.812 4.350 -0.000 0.000 0.298 22 T C 0.348 175.064 174.700 0.028 0.000 0.966 22 T CA 0.222 62.343 62.100 0.036 0.000 1.141 22 T CB 1.831 70.704 68.868 0.008 0.000 0.905 22 T HN 0.431 nan 8.240 nan 0.000 0.535 23 V N 5.903 125.840 119.914 0.038 0.000 2.417 23 V HA 0.533 4.653 4.120 -0.000 0.000 0.291 23 V C -0.107 175.994 176.094 0.013 0.000 1.024 23 V CA -0.677 61.635 62.300 0.020 0.000 0.861 23 V CB 1.586 33.418 31.823 0.016 0.000 0.985 23 V HN 1.051 nan 8.190 nan 0.000 0.436 24 D N 3.357 123.763 120.400 0.011 0.000 3.236 24 D HA 0.604 5.243 4.640 -0.000 0.000 0.325 24 D C -0.182 176.119 176.300 0.003 0.000 1.352 24 D CA -0.325 53.668 54.000 -0.012 0.000 0.979 24 D CB 1.567 42.352 40.800 -0.025 0.000 1.410 24 D HN 0.665 nan 8.370 nan 0.000 0.588 25 G N -1.528 107.239 108.800 -0.056 0.000 2.524 25 G HA2 0.531 4.491 3.960 -0.000 0.000 0.310 25 G HA3 0.531 4.491 3.960 -0.000 0.000 0.310 25 G C -1.198 173.774 174.900 0.120 0.000 1.279 25 G CA -0.446 44.664 45.100 0.018 0.000 0.974 25 G HN 0.502 nan 8.290 nan 0.000 0.484 26 T N -0.483 114.235 114.554 0.273 0.000 2.916 26 T HA 0.459 4.809 4.350 -0.000 0.000 0.292 26 T C 0.656 175.557 174.700 0.335 0.000 1.064 26 T CA -0.800 61.488 62.100 0.314 0.000 1.011 26 T CB 1.319 70.329 68.868 0.237 0.000 1.152 26 T HN 0.326 nan 8.240 nan 0.000 0.510 27 R N 1.534 122.180 120.500 0.244 0.000 2.317 27 R HA 0.165 4.505 4.340 -0.000 0.000 0.208 27 R C -0.346 176.144 176.300 0.317 0.000 0.914 27 R CA -0.135 56.093 56.100 0.213 0.000 1.060 27 R CB -0.246 30.092 30.300 0.063 0.000 1.015 27 R HN 0.510 nan 8.270 nan 0.000 0.498 28 D N 0.859 121.424 120.400 0.274 0.000 2.428 28 D HA 0.119 4.758 4.640 -0.000 0.000 0.221 28 D C 0.772 177.137 176.300 0.109 0.000 1.123 28 D CA -0.311 53.789 54.000 0.166 0.000 0.869 28 D CB 0.856 41.723 40.800 0.111 0.000 1.032 28 D HN -0.229 nan 8.370 nan 0.000 0.506 29 R N 1.143 121.660 120.500 0.029 0.000 2.237 29 R HA -0.037 4.303 4.340 -0.000 0.000 0.219 29 R C 1.721 177.938 176.300 -0.138 0.000 1.080 29 R CA 1.087 57.082 56.100 -0.175 0.000 0.995 29 R CB 0.121 30.320 30.300 -0.168 0.000 0.875 29 R HN 0.414 nan 8.270 nan 0.000 0.462 30 S N -0.492 115.171 115.700 -0.062 0.000 2.605 30 S HA 0.039 4.509 4.470 -0.000 0.000 0.217 30 S C 0.300 174.865 174.600 -0.058 0.000 0.958 30 S CA -0.568 57.594 58.200 -0.063 0.000 0.919 30 S CB 0.044 63.221 63.200 -0.037 0.000 0.780 30 S HN 0.091 nan 8.310 nan 0.000 0.507 31 D N 1.608 121.987 120.400 -0.035 0.000 2.455 31 D HA 0.019 4.659 4.640 -0.000 0.000 0.241 31 D C 0.567 176.783 176.300 -0.140 0.000 1.138 31 D CA 0.174 54.155 54.000 -0.032 0.000 0.877 31 D CB 0.871 41.711 40.800 0.066 0.000 1.187 31 D HN 0.218 nan 8.370 nan 0.000 0.451 32 Q N 2.033 121.643 119.800 -0.317 0.000 2.432 32 Q HA -0.068 4.272 4.340 -0.000 0.000 0.205 32 Q C 0.497 176.148 176.000 -0.580 0.000 0.945 32 Q CA 0.853 56.366 55.803 -0.484 0.000 0.924 32 Q CB 0.012 28.388 28.738 -0.604 0.000 1.016 32 Q HN 0.596 nan 8.270 nan 0.000 0.503 33 H N -0.689 118.377 119.070 -0.007 0.000 2.505 33 H HA 0.200 4.756 4.556 -0.000 0.000 0.286 33 H C 1.570 176.897 175.328 -0.001 0.000 1.072 33 H CA -0.085 55.958 56.048 -0.008 0.000 1.141 33 H CB 0.140 29.904 29.762 0.004 0.000 1.550 33 H HN 0.180 nan 8.280 nan 0.000 0.547 34 I N -2.288 118.307 120.570 0.042 0.000 3.941 34 I HA 0.179 4.348 4.170 -0.000 0.000 0.321 34 I C -0.269 175.843 176.117 -0.009 0.000 1.284 34 I CA -0.200 61.129 61.300 0.049 0.000 1.226 34 I CB 0.306 38.347 38.000 0.069 0.000 1.045 34 I HN -0.086 nan 8.210 nan 0.000 0.420 35 Q N 2.823 122.591 119.800 -0.052 0.000 2.295 35 Q HA 0.614 4.954 4.340 -0.000 0.000 0.259 35 Q C -0.969 174.999 176.000 -0.054 0.000 0.976 35 Q CA 0.487 56.252 55.803 -0.063 0.000 0.923 35 Q CB 1.651 30.341 28.738 -0.081 0.000 1.185 35 Q HN 0.421 nan 8.270 nan 0.000 0.410 36 L N 1.878 123.071 121.223 -0.050 0.000 2.354 36 L HA 0.534 4.874 4.340 -0.000 0.000 0.269 36 L C -0.452 176.381 176.870 -0.060 0.000 1.005 36 L CA -1.256 53.544 54.840 -0.067 0.000 0.819 36 L CB 2.000 44.008 42.059 -0.085 0.000 1.311 36 L HN 0.423 nan 8.230 nan 0.000 0.423 37 Q N 2.405 122.162 119.800 -0.071 0.000 2.333 37 Q HA 0.572 4.912 4.340 -0.000 0.000 0.265 37 Q C -1.606 174.379 176.000 -0.025 0.000 0.989 37 Q CA -0.335 55.441 55.803 -0.045 0.000 0.842 37 Q CB 1.608 30.313 28.738 -0.054 0.000 1.262 37 Q HN 0.406 nan 8.270 nan 0.000 0.451 38 L N 2.596 123.823 121.223 0.006 0.000 2.309 38 L HA 0.668 5.008 4.340 -0.000 0.000 0.282 38 L C -0.523 176.394 176.870 0.078 0.000 1.036 38 L CA -0.020 54.846 54.840 0.043 0.000 0.806 38 L CB 1.972 44.058 42.059 0.046 0.000 1.220 38 L HN 0.802 nan 8.230 nan 0.000 0.429 39 S N 1.310 117.088 115.700 0.130 0.000 2.594 39 S HA 0.828 5.298 4.470 -0.000 0.000 0.296 39 S C -0.427 174.252 174.600 0.132 0.000 1.124 39 S CA -0.833 57.452 58.200 0.142 0.000 1.011 39 S CB 1.687 65.010 63.200 0.206 0.000 1.016 39 S HN 0.731 nan 8.310 nan 0.000 0.485 40 A N 2.301 125.175 122.820 0.090 0.000 2.437 40 A HA 0.339 4.659 4.320 -0.000 0.000 0.303 40 A C 1.113 178.721 177.584 0.041 0.000 1.324 40 A CA -0.467 51.603 52.037 0.054 0.000 0.983 40 A CB -0.184 18.846 19.000 0.051 0.000 1.142 40 A HN 0.970 nan 8.150 nan 0.000 0.541 41 E N 1.571 121.761 120.200 -0.016 0.000 2.107 41 E HA -0.037 4.313 4.350 -0.000 0.000 0.191 41 E C 0.149 176.739 176.600 -0.016 0.000 0.982 41 E CA 1.061 57.450 56.400 -0.017 0.000 0.809 41 E CB 0.246 29.860 29.700 -0.143 0.000 0.756 41 E HN 0.708 nan 8.360 nan 0.000 0.459 42 S N -1.462 114.217 115.700 -0.036 0.000 2.704 42 S HA 0.199 4.668 4.470 -0.000 0.000 0.296 42 S C 1.220 175.817 174.600 -0.006 0.000 1.138 42 S CA -0.756 57.434 58.200 -0.016 0.000 0.875 42 S CB 1.915 65.099 63.200 -0.027 0.000 1.151 42 S HN -0.085 nan 8.310 nan 0.000 0.500 43 V N 1.173 121.089 119.914 0.002 0.000 2.222 43 V HA -0.210 3.910 4.120 -0.000 0.000 0.252 43 V C 1.887 177.992 176.094 0.020 0.000 1.060 43 V CA 2.516 64.823 62.300 0.012 0.000 1.027 43 V CB -0.966 30.863 31.823 0.010 0.000 0.644 43 V HN 1.053 nan 8.190 nan 0.000 0.448 44 G N -0.080 108.730 108.800 0.016 0.000 3.820 44 G HA2 0.350 4.310 3.960 -0.000 0.000 0.293 44 G HA3 0.350 4.310 3.960 -0.000 0.000 0.293 44 G C -0.009 174.916 174.900 0.042 0.000 1.152 44 G CA -0.220 44.899 45.100 0.031 0.000 0.921 44 G HN 0.550 nan 8.290 nan 0.000 0.544 45 E N 0.360 120.572 120.200 0.020 0.000 2.199 45 E HA 0.475 4.825 4.350 -0.000 0.000 0.265 45 E C -0.723 175.860 176.600 -0.028 0.000 0.882 45 E CA -0.801 55.595 56.400 -0.006 0.000 0.759 45 E CB 2.853 32.510 29.700 -0.072 0.000 1.148 45 E HN 0.135 nan 8.360 nan 0.000 0.412 46 V N 0.094 120.020 119.914 0.021 0.000 2.914 46 V HA 0.551 4.671 4.120 -0.000 0.000 0.314 46 V C -1.196 174.899 176.094 0.002 0.000 1.084 46 V CA -0.884 61.440 62.300 0.040 0.000 0.963 46 V CB 1.009 32.929 31.823 0.161 0.000 1.025 46 V HN 0.491 nan 8.190 nan 0.000 0.432 47 Y N 2.621 123.026 120.300 0.174 0.000 2.352 47 Y HA 0.739 5.289 4.550 -0.000 0.000 0.326 47 Y C 0.312 176.272 175.900 0.100 0.000 1.166 47 Y CA -1.154 57.078 58.100 0.221 0.000 1.182 47 Y CB 1.606 40.246 38.460 0.299 0.000 1.216 47 Y HN 0.570 nan 8.280 nan 0.000 0.474 48 I N 3.453 124.151 120.570 0.214 0.000 2.410 48 I HA 0.367 4.537 4.170 -0.000 0.000 0.286 48 I C -0.613 175.459 176.117 -0.074 0.000 1.009 48 I CA -0.751 60.526 61.300 -0.038 0.000 1.111 48 I CB 1.470 39.301 38.000 -0.281 0.000 1.262 48 I HN 0.421 nan 8.210 nan 0.000 0.443 49 K N 4.530 124.836 120.400 -0.156 0.000 2.397 49 K HA 0.391 4.711 4.320 -0.000 0.000 0.253 49 K C -0.435 176.033 176.600 -0.220 0.000 0.932 49 K CA -0.474 55.615 56.287 -0.329 0.000 0.795 49 K CB 2.086 34.252 32.500 -0.556 0.000 1.159 49 K HN 0.533 nan 8.250 nan 0.000 0.424 50 S N 2.092 117.677 115.700 -0.190 0.000 2.546 50 S HA -0.041 4.429 4.470 -0.000 0.000 0.290 50 S C 1.277 175.812 174.600 -0.109 0.000 1.262 50 S CA 0.315 58.450 58.200 -0.107 0.000 1.083 50 S CB 0.354 63.527 63.200 -0.044 0.000 0.859 50 S HN 0.724 nan 8.310 nan 0.000 0.495 51 T N 2.057 116.562 114.554 -0.082 0.000 2.995 51 T HA -0.033 4.316 4.350 -0.000 0.000 0.269 51 T C 1.441 176.107 174.700 -0.057 0.000 1.091 51 T CA 1.013 63.069 62.100 -0.073 0.000 1.128 51 T CB -0.228 68.602 68.868 -0.064 0.000 0.891 51 T HN 0.651 nan 8.240 nan 0.000 0.492 52 E N 2.274 122.445 120.200 -0.048 0.000 2.028 52 E HA -0.086 4.264 4.350 -0.000 0.000 0.190 52 E C 2.256 178.857 176.600 0.001 0.000 0.984 52 E CA 2.026 58.408 56.400 -0.031 0.000 0.800 52 E CB -0.457 29.215 29.700 -0.047 0.000 0.758 52 E HN 0.722 nan 8.360 nan 0.000 0.448 53 T N -4.615 109.947 114.554 0.014 0.000 2.971 53 T HA 0.338 4.688 4.350 -0.000 0.000 0.252 53 T C 1.542 176.232 174.700 -0.017 0.000 1.022 53 T CA 0.469 62.583 62.100 0.023 0.000 0.980 53 T CB 0.435 69.335 68.868 0.053 0.000 1.044 53 T HN 0.349 nan 8.240 nan 0.000 0.501 54 G N 1.574 110.332 108.800 -0.071 0.000 2.184 54 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.264 54 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.264 54 G C -0.093 174.685 174.900 -0.204 0.000 0.975 54 G CA 0.244 45.259 45.100 -0.141 0.000 0.642 54 G HN 0.694 nan 8.290 nan 0.000 0.536 55 Q N -0.674 119.057 119.800 -0.114 0.000 2.352 55 Q HA 0.492 4.832 4.340 -0.000 0.000 0.260 55 Q C -0.585 175.316 176.000 -0.165 0.000 0.976 55 Q CA -0.164 55.612 55.803 -0.046 0.000 0.881 55 Q CB 0.622 29.374 28.738 0.024 0.000 1.235 55 Q HN 0.417 nan 8.270 nan 0.000 0.419 56 Y N 1.311 121.591 120.300 -0.034 0.000 2.326 56 Y HA 0.179 4.729 4.550 -0.000 0.000 0.337 56 Y C 0.012 175.879 175.900 -0.055 0.000 1.023 56 Y CA -0.904 57.178 58.100 -0.030 0.000 1.143 56 Y CB 0.734 39.174 38.460 -0.033 0.000 1.183 56 Y HN 0.505 nan 8.280 nan 0.000 0.485 57 L N 3.692 124.953 121.223 0.064 0.000 2.559 57 L HA 0.379 4.719 4.340 -0.000 0.000 0.282 57 L C -0.088 176.858 176.870 0.126 0.000 1.232 57 L CA 0.410 55.238 54.840 -0.020 0.000 0.885 57 L CB -0.514 41.440 42.059 -0.176 0.000 1.131 57 L HN 0.742 nan 8.230 nan 0.000 0.498 58 A N 6.258 129.024 122.820 -0.091 0.000 2.587 58 A HA 0.741 5.061 4.320 -0.000 0.000 0.293 58 A C -1.160 176.385 177.584 -0.065 0.000 1.087 58 A CA -0.664 51.282 52.037 -0.152 0.000 0.692 58 A CB 1.376 19.928 19.000 -0.746 0.000 1.291 58 A HN 0.760 nan 8.150 nan 0.000 0.407 59 M N 2.497 122.207 119.600 0.184 0.000 2.142 59 M HA 0.400 4.880 4.480 -0.000 0.000 0.299 59 M C -0.946 175.637 176.300 0.472 0.000 0.960 59 M CA -0.594 54.919 55.300 0.356 0.000 0.920 59 M CB 1.120 33.968 32.600 0.413 0.000 1.541 59 M HN 0.975 nan 8.290 nan 0.000 0.429 60 D N 2.491 123.211 120.400 0.533 0.000 2.398 60 D HA 0.128 4.767 4.640 -0.000 0.000 0.264 60 D C 1.000 177.499 176.300 0.333 0.000 1.263 60 D CA 0.287 54.523 54.000 0.394 0.000 1.037 60 D CB 0.234 41.136 40.800 0.169 0.000 1.101 60 D HN 0.672 nan 8.370 nan 0.000 0.551 61 T N -4.050 110.665 114.554 0.269 0.000 3.055 61 T HA -0.055 4.295 4.350 -0.000 0.000 0.265 61 T C 0.704 175.543 174.700 0.231 0.000 1.111 61 T CA 0.567 62.830 62.100 0.273 0.000 1.118 61 T CB -0.252 68.756 68.868 0.233 0.000 0.909 61 T HN 0.336 nan 8.240 nan 0.000 0.501 62 D N 1.369 121.844 120.400 0.126 0.000 2.328 62 D HA 0.233 4.873 4.640 -0.000 0.000 0.226 62 D C 1.618 177.752 176.300 -0.277 0.000 1.066 62 D CA 0.669 54.676 54.000 0.012 0.000 0.861 62 D CB 0.017 40.812 40.800 -0.007 0.000 0.912 62 D HN 0.625 nan 8.370 nan 0.000 0.521 63 G N 1.347 109.951 108.800 -0.326 0.000 2.159 63 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.256 63 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.256 63 G C 0.119 174.911 174.900 -0.180 0.000 0.977 63 G CA 0.101 44.846 45.100 -0.593 0.000 0.652 63 G HN 0.347 nan 8.290 nan 0.000 0.531 64 L N 1.352 122.565 121.223 -0.016 0.000 2.305 64 L HA 0.699 5.039 4.340 -0.000 0.000 0.281 64 L C 0.699 177.697 176.870 0.213 0.000 1.085 64 L CA -0.749 54.131 54.840 0.067 0.000 0.813 64 L CB 0.738 42.833 42.059 0.059 0.000 1.157 64 L HN 0.153 nan 8.230 nan 0.000 0.436 65 L N 6.402 127.726 121.223 0.168 0.000 2.380 65 L HA 0.312 4.652 4.340 -0.000 0.000 0.273 65 L C -0.688 176.323 176.870 0.236 0.000 1.138 65 L CA -0.188 54.756 54.840 0.173 0.000 0.832 65 L CB 0.281 42.389 42.059 0.083 0.000 1.124 65 L HN 0.728 nan 8.230 nan 0.000 0.454 66 Y N 0.301 120.657 120.300 0.093 0.000 2.656 66 Y HA 0.720 5.270 4.550 -0.000 0.000 0.334 66 Y C -0.343 175.609 175.900 0.088 0.000 1.179 66 Y CA -1.406 56.737 58.100 0.072 0.000 1.050 66 Y CB 1.300 39.800 38.460 0.067 0.000 1.308 66 Y HN 0.451 nan 8.280 nan 0.000 0.456 67 G N 1.093 109.963 108.800 0.116 0.000 2.335 67 G HA2 0.447 4.407 3.960 -0.000 0.000 0.314 67 G HA3 0.447 4.407 3.960 -0.000 0.000 0.314 67 G C -1.243 173.757 174.900 0.166 0.000 1.129 67 G CA -0.671 44.458 45.100 0.048 0.000 0.912 67 G HN 0.646 nan 8.290 nan 0.000 0.443 68 S N 1.421 117.187 115.700 0.110 0.000 2.457 68 S HA 0.195 4.665 4.470 -0.000 0.000 0.289 68 S C 1.283 176.018 174.600 0.225 0.000 1.163 68 S CA -0.688 57.647 58.200 0.225 0.000 1.078 68 S CB 1.153 64.444 63.200 0.152 0.000 0.987 68 S HN 0.586 nan 8.310 nan 0.000 0.482 69 Q N 2.006 121.914 119.800 0.180 0.000 2.226 69 Q HA -0.025 4.315 4.340 -0.000 0.000 0.204 69 Q C 0.892 176.992 176.000 0.166 0.000 0.975 69 Q CA 0.984 56.876 55.803 0.148 0.000 0.866 69 Q CB -0.266 28.529 28.738 0.095 0.000 0.915 69 Q HN 0.857 nan 8.270 nan 0.000 0.440 70 T N -1.644 112.969 114.554 0.098 0.000 2.900 70 T HA 0.539 4.889 4.350 -0.000 0.000 0.295 70 T C -2.870 171.622 174.700 -0.346 0.000 1.044 70 T CA -2.151 59.914 62.100 -0.058 0.000 0.995 70 T CB 2.910 71.749 68.868 -0.048 0.000 1.072 70 T HN -0.202 nan 8.240 nan 0.000 0.473 71 P HA 0.361 nan 4.420 nan 0.000 0.276 71 P C -0.923 176.158 177.300 -0.365 0.000 1.244 71 P CA -0.281 62.245 63.100 -0.957 0.000 0.801 71 P CB 0.686 31.569 31.700 -1.362 0.000 1.006 72 N N -0.696 117.884 118.700 -0.198 0.000 3.355 72 N HA 0.036 4.776 4.740 -0.000 0.000 0.238 72 N C 0.259 175.772 175.510 0.006 0.000 1.466 72 N CA -0.772 52.243 53.050 -0.057 0.000 0.882 72 N CB 0.685 39.159 38.487 -0.021 0.000 1.406 72 N HN 0.259 nan 8.380 nan 0.000 0.500 73 E N -0.225 119.973 120.200 -0.003 0.000 2.409 73 E HA -0.099 4.250 4.350 -0.000 0.000 0.198 73 E C 0.550 177.109 176.600 -0.068 0.000 1.024 73 E CA 1.043 57.423 56.400 -0.032 0.000 0.861 73 E CB -0.214 29.450 29.700 -0.060 0.000 0.788 73 E HN 0.578 nan 8.360 nan 0.000 0.521 74 E N 0.020 120.209 120.200 -0.019 0.000 2.482 74 E HA -0.024 4.326 4.350 -0.000 0.000 0.196 74 E C 1.053 177.601 176.600 -0.087 0.000 1.047 74 E CA 0.407 56.797 56.400 -0.016 0.000 0.869 74 E CB 0.063 29.854 29.700 0.153 0.000 0.836 74 E HN 0.358 nan 8.360 nan 0.000 0.520 75 C N 0.770 120.066 119.300 -0.007 0.000 2.673 75 C HA 0.157 4.617 4.460 -0.000 0.000 0.264 75 C C 0.630 175.733 174.990 0.188 0.000 1.304 75 C CA -0.539 58.585 59.018 0.177 0.000 1.727 75 C CB -0.380 27.501 27.740 0.235 0.000 1.932 75 C HN 0.247 nan 8.230 nan 0.000 0.563 76 L N 1.049 122.195 121.223 -0.128 0.000 2.326 76 L HA 0.496 4.836 4.340 -0.000 0.000 0.278 76 L C -0.546 176.037 176.870 -0.478 0.000 1.092 76 L CA 0.364 55.051 54.840 -0.255 0.000 0.810 76 L CB -0.018 41.880 42.059 -0.268 0.000 1.153 76 L HN 0.140 nan 8.230 nan 0.000 0.439 77 F N 2.746 122.692 119.950 -0.007 0.000 2.591 77 F HA 0.452 4.979 4.527 -0.000 0.000 0.309 77 F C -0.272 175.582 175.800 0.089 0.000 1.098 77 F CA -0.687 57.363 58.000 0.083 0.000 0.937 77 F CB 1.535 40.631 39.000 0.160 0.000 1.250 77 F HN 0.109 nan 8.300 nan 0.000 0.447 78 L N 2.531 123.896 121.223 0.237 0.000 2.278 78 L HA 0.396 4.736 4.340 -0.000 0.000 0.287 78 L C -0.013 176.960 176.870 0.173 0.000 1.072 78 L CA -0.259 54.668 54.840 0.146 0.000 0.819 78 L CB 0.870 42.965 42.059 0.060 0.000 1.176 78 L HN 0.621 nan 8.230 nan 0.000 0.435 79 E N 4.677 124.957 120.200 0.134 0.000 2.197 79 E HA 0.455 4.805 4.350 -0.000 0.000 0.281 79 E C -0.934 175.637 176.600 -0.050 0.000 0.995 79 E CA -0.792 55.598 56.400 -0.017 0.000 0.808 79 E CB 1.004 30.777 29.700 0.122 0.000 1.093 79 E HN 0.519 nan 8.360 nan 0.000 0.394 80 R N 3.616 124.043 120.500 -0.121 0.000 2.561 80 R HA 0.375 4.715 4.340 -0.000 0.000 0.297 80 R C -0.660 175.617 176.300 -0.038 0.000 0.969 80 R CA -0.737 55.346 56.100 -0.029 0.000 0.879 80 R CB 1.698 32.022 30.300 0.041 0.000 1.178 80 R HN 0.508 nan 8.270 nan 0.000 0.445 81 L N 2.715 123.935 121.223 -0.006 0.000 2.380 81 L HA 0.255 4.595 4.340 -0.000 0.000 0.273 81 L C -0.224 176.667 176.870 0.035 0.000 1.138 81 L CA 0.203 55.047 54.840 0.007 0.000 0.832 81 L CB 0.733 42.792 42.059 -0.001 0.000 1.124 81 L HN 0.629 nan 8.230 nan 0.000 0.454 82 E N 3.196 123.431 120.200 0.058 0.000 2.370 82 E HA 0.260 4.610 4.350 -0.000 0.000 0.259 82 E C -1.118 175.519 176.600 0.061 0.000 0.947 82 E CA -0.793 55.663 56.400 0.092 0.000 0.809 82 E CB 1.115 30.890 29.700 0.125 0.000 1.300 82 E HN 0.517 nan 8.360 nan 0.000 0.419 83 E N 1.183 121.419 120.200 0.060 0.000 2.452 83 E HA -0.065 4.284 4.350 -0.000 0.000 0.261 83 E C -0.375 176.291 176.600 0.110 0.000 0.987 83 E CA 0.365 56.790 56.400 0.041 0.000 0.926 83 E CB 0.069 29.784 29.700 0.024 0.000 0.934 83 E HN 0.350 nan 8.360 nan 0.000 0.452 84 N N 3.513 122.266 118.700 0.087 0.000 2.815 84 N HA -0.217 4.523 4.740 -0.000 0.000 0.249 84 N C -0.619 175.101 175.510 0.350 0.000 1.114 84 N CA 1.180 54.381 53.050 0.252 0.000 0.717 84 N CB -1.280 37.401 38.487 0.322 0.000 1.074 84 N HN 0.789 nan 8.380 nan 0.000 0.555 85 H N -4.880 114.261 119.070 0.119 0.000 3.642 85 H HA -0.213 4.343 4.556 -0.000 0.000 0.185 85 H C -0.045 175.261 175.328 -0.035 0.000 0.992 85 H CA 1.398 57.462 56.048 0.026 0.000 1.216 85 H CB -1.623 28.123 29.762 -0.026 0.000 1.055 85 H HN 0.446 nan 8.280 nan 0.000 0.351 86 Y N 1.953 122.320 120.300 0.111 0.000 2.379 86 Y HA 0.251 4.801 4.550 -0.000 0.000 0.337 86 Y C 1.302 177.241 175.900 0.066 0.000 1.238 86 Y CA 0.176 58.335 58.100 0.099 0.000 1.405 86 Y CB 0.578 39.065 38.460 0.045 0.000 1.310 86 Y HN 0.107 nan 8.280 nan 0.000 0.569 87 N N -0.228 118.598 118.700 0.211 0.000 2.312 87 N HA 0.421 5.161 4.740 -0.000 0.000 0.296 87 N C -0.985 174.533 175.510 0.013 0.000 1.193 87 N CA -0.762 52.296 53.050 0.013 0.000 0.773 87 N CB 1.887 40.268 38.487 -0.177 0.000 1.435 87 N HN 0.594 nan 8.380 nan 0.000 0.484 88 T N -2.033 112.445 114.554 -0.127 0.000 2.932 88 T HA 0.687 5.037 4.350 -0.000 0.000 0.289 88 T C -1.079 173.446 174.700 -0.292 0.000 1.039 88 T CA -0.529 61.601 62.100 0.051 0.000 1.024 88 T CB 0.953 69.999 68.868 0.297 0.000 1.090 88 T HN 0.339 nan 8.240 nan 0.000 0.496 89 Y N 0.187 120.732 120.300 0.407 0.000 2.329 89 Y HA 0.563 5.113 4.550 -0.000 0.000 0.328 89 Y C -0.260 175.886 175.900 0.410 0.000 0.992 89 Y CA -1.064 57.213 58.100 0.295 0.000 1.151 89 Y CB 1.456 39.927 38.460 0.018 0.000 1.150 89 Y HN 0.574 nan 8.280 nan 0.000 0.450 90 I N 2.296 123.112 120.570 0.411 0.000 2.377 90 I HA 0.221 4.390 4.170 -0.000 0.000 0.293 90 I C 0.305 176.581 176.117 0.264 0.000 0.987 90 I CA -0.686 60.722 61.300 0.181 0.000 1.185 90 I CB 1.642 39.581 38.000 -0.102 0.000 1.341 90 I HN 0.543 nan 8.210 nan 0.000 0.455 91 S N 5.761 121.605 115.700 0.239 0.000 2.544 91 S HA -0.036 4.434 4.470 -0.000 0.000 0.290 91 S C 1.204 175.736 174.600 -0.113 0.000 1.276 91 S CA 0.087 58.275 58.200 -0.020 0.000 1.075 91 S CB 0.425 63.756 63.200 0.218 0.000 0.849 91 S HN 0.738 nan 8.310 nan 0.000 0.494 92 K N 4.228 124.478 120.400 -0.251 0.000 2.057 92 K HA -0.090 4.230 4.320 -0.000 0.000 0.206 92 K C 2.082 178.555 176.600 -0.211 0.000 1.050 92 K CA 1.379 57.554 56.287 -0.186 0.000 0.935 92 K CB -0.219 32.167 32.500 -0.189 0.000 0.715 92 K HN 0.712 nan 8.250 nan 0.000 0.439 93 K N -0.246 119.982 120.400 -0.286 0.000 2.152 93 K HA -0.148 4.172 4.320 -0.000 0.000 0.206 93 K C 0.592 176.859 176.600 -0.554 0.000 1.048 93 K CA 1.348 57.377 56.287 -0.429 0.000 0.933 93 K CB 0.057 32.229 32.500 -0.547 0.000 0.721 93 K HN 0.345 nan 8.250 nan 0.000 0.447 94 H N -1.186 117.784 119.070 -0.167 0.000 2.481 94 H HA 0.258 4.814 4.556 -0.000 0.000 0.273 94 H C 0.833 175.993 175.328 -0.280 0.000 1.145 94 H CA 0.310 56.175 56.048 -0.304 0.000 0.964 94 H CB 0.913 30.413 29.762 -0.437 0.000 1.722 94 H HN 0.237 nan 8.280 nan 0.000 0.573 95 A N 1.543 124.282 122.820 -0.135 0.000 1.933 95 A HA -0.185 4.135 4.320 -0.000 0.000 0.218 95 A C 2.308 179.806 177.584 -0.143 0.000 1.175 95 A CA 1.555 53.516 52.037 -0.126 0.000 0.628 95 A CB -0.069 18.865 19.000 -0.111 0.000 0.814 95 A HN 0.479 nan 8.150 nan 0.000 0.444 96 E N 0.588 120.695 120.200 -0.156 0.000 2.338 96 E HA -0.164 4.186 4.350 -0.000 0.000 0.197 96 E C 1.110 177.621 176.600 -0.149 0.000 1.007 96 E CA 1.314 57.635 56.400 -0.132 0.000 0.849 96 E CB -0.267 29.358 29.700 -0.124 0.000 0.774 96 E HN 0.646 nan 8.360 nan 0.000 0.506 97 K N 0.409 120.658 120.400 -0.251 0.000 2.374 97 K HA 0.135 4.455 4.320 -0.000 0.000 0.196 97 K C -0.359 176.183 176.600 -0.097 0.000 1.023 97 K CA 0.166 56.279 56.287 -0.289 0.000 1.103 97 K CB 0.012 32.027 32.500 -0.808 0.000 0.848 97 K HN 0.120 nan 8.250 nan 0.000 0.528 98 N N 0.485 119.128 118.700 -0.094 0.000 2.738 98 N HA -0.161 4.579 4.740 -0.000 0.000 0.249 98 N C -1.416 174.108 175.510 0.022 0.000 1.047 98 N CA -0.017 52.970 53.050 -0.105 0.000 0.707 98 N CB -0.557 37.957 38.487 0.045 0.000 0.937 98 N HN 0.221 nan 8.380 nan 0.000 0.545 99 W N 1.149 122.353 121.300 -0.160 0.000 2.332 99 W HA 0.443 5.103 4.660 -0.000 0.000 0.306 99 W C 0.183 176.691 176.519 -0.018 0.000 1.149 99 W CA -0.564 56.778 57.345 -0.005 0.000 1.271 99 W CB -0.324 29.163 29.460 0.045 0.000 1.243 99 W HN 0.022 nan 8.180 nan 0.000 0.459 100 F N 1.866 122.032 119.950 0.361 0.000 2.377 100 F HA 0.348 4.875 4.527 -0.000 0.000 0.328 100 F C 0.711 176.684 175.800 0.289 0.000 1.094 100 F CA -1.001 57.193 58.000 0.324 0.000 1.093 100 F CB 0.618 39.781 39.000 0.271 0.000 1.214 100 F HN -0.264 nan 8.300 nan 0.000 0.518 101 V N 2.011 122.219 119.914 0.490 0.000 2.585 101 V HA 0.461 4.581 4.120 -0.000 0.000 0.296 101 V C 0.480 176.834 176.094 0.434 0.000 1.035 101 V CA 0.349 62.816 62.300 0.278 0.000 1.084 101 V CB 0.297 32.084 31.823 -0.058 0.000 0.953 101 V HN 0.902 nan 8.190 nan 0.000 0.483 102 G N 4.508 113.517 108.800 0.348 0.000 2.703 102 G HA2 0.641 4.601 3.960 -0.000 0.000 0.294 102 G HA3 0.641 4.601 3.960 -0.000 0.000 0.294 102 G C -1.767 173.260 174.900 0.211 0.000 1.451 102 G CA -0.740 44.554 45.100 0.324 0.000 0.869 102 G HN 0.577 nan 8.290 nan 0.000 0.516 103 L N 1.120 122.415 121.223 0.119 0.000 2.386 103 L HA 0.481 4.821 4.340 -0.000 0.000 0.271 103 L C 0.348 177.187 176.870 -0.052 0.000 0.993 103 L CA -1.057 53.796 54.840 0.021 0.000 0.819 103 L CB 2.463 44.534 42.059 0.019 0.000 1.294 103 L HN 0.456 nan 8.230 nan 0.000 0.414 104 K N 1.409 121.771 120.400 -0.063 0.000 2.234 104 K HA 0.085 4.405 4.320 -0.000 0.000 0.251 104 K C 0.617 177.177 176.600 -0.067 0.000 1.011 104 K CA -0.256 55.991 56.287 -0.066 0.000 0.889 104 K CB 0.804 33.269 32.500 -0.058 0.000 1.011 104 K HN 0.438 nan 8.250 nan 0.000 0.505 105 K N 1.060 121.437 120.400 -0.039 0.000 2.280 105 K HA -0.158 4.161 4.320 -0.000 0.000 0.202 105 K C 1.249 177.887 176.600 0.064 0.000 1.047 105 K CA 1.540 57.832 56.287 0.009 0.000 0.942 105 K CB -0.134 32.358 32.500 -0.013 0.000 0.739 105 K HN 0.511 nan 8.250 nan 0.000 0.457 106 N N -0.813 117.877 118.700 -0.017 0.000 2.398 106 N HA 0.022 4.762 4.740 -0.000 0.000 0.188 106 N C 0.900 176.290 175.510 -0.200 0.000 1.122 106 N CA 0.858 53.892 53.050 -0.028 0.000 0.866 106 N CB 0.774 39.243 38.487 -0.030 0.000 0.970 106 N HN 0.181 nan 8.380 nan 0.000 0.462 107 G N -1.431 107.075 108.800 -0.490 0.000 2.213 107 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.226 107 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.226 107 G C -0.067 174.620 174.900 -0.355 0.000 0.992 107 G CA 0.126 44.698 45.100 -0.881 0.000 0.632 107 G HN 0.423 nan 8.290 nan 0.000 0.511 108 S N 0.445 116.027 115.700 -0.198 0.000 2.601 108 S HA 0.492 4.962 4.470 -0.000 0.000 0.271 108 S C 1.201 175.759 174.600 -0.071 0.000 1.305 108 S CA 0.083 58.221 58.200 -0.103 0.000 1.022 108 S CB 0.872 64.031 63.200 -0.068 0.000 0.940 108 S HN 1.339 nan 8.310 nan 0.000 0.525 109 C N 2.609 121.889 119.300 -0.032 0.000 2.653 109 C HA 0.463 4.923 4.460 -0.000 0.000 0.421 109 C C 0.316 175.303 174.990 -0.006 0.000 1.334 109 C CA -1.036 57.982 59.018 -0.000 0.000 1.885 109 C CB -1.037 26.715 27.740 0.019 0.000 2.645 109 C HN 0.814 nan 8.230 nan 0.000 0.601 110 K N 3.423 123.829 120.400 0.010 0.000 2.267 110 K HA 0.284 4.604 4.320 -0.000 0.000 0.282 110 K C 0.387 176.978 176.600 -0.015 0.000 1.078 110 K CA -0.194 56.090 56.287 -0.004 0.000 0.903 110 K CB 0.374 32.877 32.500 0.005 0.000 1.111 110 K HN 0.804 nan 8.250 nan 0.000 0.475 111 R N 1.605 122.065 120.500 -0.067 0.000 2.756 111 R HA -0.057 4.283 4.340 -0.000 0.000 0.264 111 R C 1.497 177.640 176.300 -0.262 0.000 1.026 111 R CA 0.583 56.590 56.100 -0.154 0.000 1.121 111 R CB 0.408 30.596 30.300 -0.186 0.000 0.999 111 R HN 0.950 nan 8.270 nan 0.000 0.449 112 G N 3.228 111.735 108.800 -0.488 0.000 2.476 112 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.218 112 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.218 112 G C -1.001 173.356 174.900 -0.905 0.000 1.164 112 G CA 0.420 45.092 45.100 -0.713 0.000 0.768 112 G HN 0.519 nan 8.290 nan 0.000 0.560 113 P HA -0.049 nan 4.420 nan 0.000 0.222 113 P C 1.320 178.571 177.300 -0.082 0.000 1.147 113 P CA 0.811 63.699 63.100 -0.354 0.000 0.790 113 P CB 0.092 31.668 31.700 -0.206 0.000 0.780 114 R N -0.310 120.120 120.500 -0.115 0.000 2.388 114 R HA 0.155 4.495 4.340 -0.000 0.000 0.247 114 R C 0.798 177.128 176.300 0.050 0.000 0.931 114 R CA 0.380 56.470 56.100 -0.018 0.000 1.082 114 R CB -0.697 29.579 30.300 -0.040 0.000 1.135 114 R HN 0.282 nan 8.270 nan 0.000 0.525 115 T N -1.578 113.045 114.554 0.114 0.000 2.943 115 T HA 0.411 4.761 4.350 -0.000 0.000 0.284 115 T C -0.315 174.619 174.700 0.390 0.000 1.015 115 T CA -0.578 61.660 62.100 0.229 0.000 1.042 115 T CB 2.395 71.469 68.868 0.342 0.000 1.055 115 T HN 0.315 nan 8.240 nan 0.000 0.500 116 H N 0.480 119.664 119.070 0.190 0.000 3.068 116 H HA 0.228 4.784 4.556 -0.000 0.000 0.342 116 H C -1.772 173.579 175.328 0.037 0.000 1.284 116 H CA -0.871 55.318 56.048 0.235 0.000 1.181 116 H CB 1.623 31.472 29.762 0.145 0.000 1.898 116 H HN 0.747 nan 8.280 nan 0.000 0.540 117 Y N 2.364 122.426 120.300 -0.396 0.000 2.597 117 Y HA 0.251 4.801 4.550 -0.000 0.000 0.336 117 Y C 1.304 176.798 175.900 -0.676 0.000 1.216 117 Y CA 2.679 60.455 58.100 -0.539 0.000 1.463 117 Y CB 0.380 38.723 38.460 -0.194 0.000 1.303 117 Y HN 0.974 nan 8.280 nan 0.000 0.576 118 G N 3.043 111.250 108.800 -0.988 0.000 2.313 118 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.215 118 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.215 118 G C 0.004 174.641 174.900 -0.438 0.000 1.023 118 G CA -0.041 44.692 45.100 -0.613 0.000 0.626 118 G HN 0.617 nan 8.290 nan 0.000 0.503 119 Q N 0.931 120.494 119.800 -0.395 0.000 2.352 119 Q HA 0.430 4.770 4.340 -0.000 0.000 0.260 119 Q C 1.109 176.911 176.000 -0.330 0.000 0.976 119 Q CA 0.129 55.766 55.803 -0.278 0.000 0.881 119 Q CB 0.898 29.519 28.738 -0.195 0.000 1.235 119 Q HN 0.438 nan 8.270 nan 0.000 0.419 120 K N 1.407 121.641 120.400 -0.276 0.000 2.209 120 K HA -0.170 4.150 4.320 -0.000 0.000 0.204 120 K C 1.830 178.243 176.600 -0.312 0.000 1.048 120 K CA 1.029 57.132 56.287 -0.307 0.000 0.940 120 K CB -0.112 32.231 32.500 -0.261 0.000 0.729 120 K HN 0.678 nan 8.250 nan 0.000 0.451 121 A N 1.865 124.540 122.820 -0.242 0.000 2.032 121 A HA -0.171 4.149 4.320 -0.000 0.000 0.221 121 A C 2.063 179.515 177.584 -0.220 0.000 1.165 121 A CA 1.621 53.537 52.037 -0.203 0.000 0.645 121 A CB -0.714 18.224 19.000 -0.104 0.000 0.807 121 A HN 0.535 nan 8.150 nan 0.000 0.453 122 I N -3.999 116.432 120.570 -0.231 0.000 3.968 122 I HA 0.337 4.507 4.170 -0.000 0.000 0.328 122 I C -0.111 175.974 176.117 -0.053 0.000 1.290 122 I CA -0.205 61.052 61.300 -0.071 0.000 1.163 122 I CB 0.161 37.957 38.000 -0.341 0.000 1.024 122 I HN -0.023 nan 8.210 nan 0.000 0.413 123 L N 2.575 123.625 121.223 -0.288 0.000 2.283 123 L HA 0.400 4.740 4.340 -0.000 0.000 0.287 123 L C -1.203 175.612 176.870 -0.092 0.000 1.073 123 L CA -0.176 54.591 54.840 -0.121 0.000 0.822 123 L CB 0.229 42.093 42.059 -0.325 0.000 1.186 123 L HN 0.041 nan 8.230 nan 0.000 0.436 124 F N 3.762 123.916 119.950 0.340 0.000 2.467 124 F HA 0.381 4.908 4.527 -0.000 0.000 0.336 124 F C -0.050 175.879 175.800 0.215 0.000 1.123 124 F CA -0.785 57.412 58.000 0.328 0.000 0.964 124 F CB 1.710 40.899 39.000 0.315 0.000 1.136 124 F HN 0.228 nan 8.300 nan 0.000 0.447 125 L N 6.798 128.114 121.223 0.156 0.000 2.260 125 L HA 0.561 4.901 4.340 -0.000 0.000 0.289 125 L C -2.646 174.281 176.870 0.094 0.000 1.057 125 L CA -2.033 52.689 54.840 -0.196 0.000 0.811 125 L CB 0.557 42.349 42.059 -0.444 0.000 1.184 125 L HN 0.245 nan 8.230 nan 0.000 0.429 126 P HA 0.237 nan 4.420 nan 0.000 0.281 126 P C -1.305 176.038 177.300 0.073 0.000 1.252 126 P CA -0.263 62.914 63.100 0.128 0.000 0.778 126 P CB 0.873 32.653 31.700 0.134 0.000 0.895 127 L N 6.286 127.559 121.223 0.084 0.000 2.388 127 L HA 0.436 4.776 4.340 -0.000 0.000 0.267 127 L C -2.451 174.427 176.870 0.015 0.000 0.995 127 L CA -2.607 52.257 54.840 0.041 0.000 0.864 127 L CB 1.226 43.325 42.059 0.066 0.000 1.216 127 L HN 0.170 nan 8.230 nan 0.000 0.430 128 P HA 0.148 nan 4.420 nan 0.000 0.271 128 P C -0.327 176.956 177.300 -0.028 0.000 1.216 128 P CA -0.199 62.897 63.100 -0.008 0.000 0.776 128 P CB 1.101 32.798 31.700 -0.004 0.000 0.881 129 V N 1.487 121.379 119.914 -0.038 0.000 2.686 129 V HA 0.491 4.611 4.120 -0.000 0.000 0.295 129 V C -0.051 176.019 176.094 -0.041 0.000 1.057 129 V CA -0.140 62.128 62.300 -0.053 0.000 1.012 129 V CB 0.385 32.166 31.823 -0.071 0.000 1.006 129 V HN 0.786 nan 8.190 nan 0.000 0.477 130 S N 0.000 115.675 115.700 -0.042 0.000 2.498 130 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 130 S CA 0.000 58.180 58.200 -0.033 0.000 1.107 130 S CB 0.000 63.181 63.200 -0.032 0.000 0.593 130 S HN 0.000 nan 8.310 nan 0.000 0.517