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 3ed7_1_A DATA FIRST_RESID 3 DATA SEQUENCE L????XXXXX XXXXXXXXXX XXXPPHGELQ YLGQIQHILR CGVRKDDRTG DATA SEQUENCE TGTLSVFGMQ ARYSLRDEFP LLTTKRVFWK GVLEELLWFI KGSTNAKELS DATA SEQUENCE SXXXXXWDAN GSRDFLDSLG FSTREEGDLG PVYGFQWRHF GAEYRDMESD DATA SEQUENCE YSGQGVDQLQ RVIDTIKTNP DDRRIIMCAW NPRDLPLMAL PPCHALCQFY DATA SEQUENCE VVNSELSCQL YQRSGDMGLG VPFNIASYAL LTYMIAHITG LKPGDFIHTL DATA SEQUENCE GDAHIYLNHI EPLKIQLQRE PRPFPKLRIL RKVEKIDDFK AEDFQIEGYN DATA SEQUENCE PHPTIKM 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.710 176.870 -0.266 0.000 1.165 3 L CA 0.000 54.576 54.840 -0.440 0.000 0.813 3 L CB 0.000 41.900 42.059 -0.266 0.000 0.961 27 P HA 0.234 nan 4.420 nan 0.000 0.275 27 P C -0.142 177.199 177.300 0.068 0.000 1.227 27 P CA -0.017 63.109 63.100 0.043 0.000 0.781 27 P CB 0.383 32.101 31.700 0.031 0.000 0.906 28 H N 1.018 120.075 119.070 -0.023 0.000 3.094 28 H HA -0.013 4.543 4.556 -0.001 0.000 0.320 28 H C 1.694 177.020 175.328 -0.003 0.000 1.000 28 H CA 1.214 57.230 56.048 -0.054 0.000 1.413 28 H CB 0.748 30.439 29.762 -0.118 0.000 1.405 28 H HN 0.694 nan 8.280 nan 0.000 0.586 29 G N 3.807 112.710 108.800 0.171 0.000 2.475 29 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.220 29 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.220 29 G C 1.345 176.534 174.900 0.482 0.000 1.125 29 G CA 0.792 46.064 45.100 0.286 0.000 0.755 29 G HN 0.783 nan 8.290 nan 0.000 0.565 30 E N -0.046 120.564 120.200 0.684 0.000 2.338 30 E HA 0.011 4.361 4.350 -0.001 0.000 0.197 30 E C 2.319 179.115 176.600 0.327 0.000 1.007 30 E CA 0.032 56.763 56.400 0.552 0.000 0.849 30 E CB -0.186 29.678 29.700 0.272 0.000 0.774 30 E HN 0.488 nan 8.360 nan 0.000 0.506 31 L N 0.531 121.874 121.223 0.201 0.000 2.187 31 L HA -0.232 4.107 4.340 -0.001 0.000 0.213 31 L C 2.482 179.420 176.870 0.113 0.000 1.100 31 L CA 1.170 56.077 54.840 0.112 0.000 0.765 31 L CB -0.324 41.773 42.059 0.063 0.000 0.904 31 L HN 0.231 nan 8.230 nan 0.000 0.437 32 Q N -1.095 118.784 119.800 0.132 0.000 2.016 32 Q HA -0.254 4.086 4.340 -0.001 0.000 0.200 32 Q C 2.122 178.221 176.000 0.165 0.000 0.978 32 Q CA 1.973 57.826 55.803 0.083 0.000 0.833 32 Q CB -0.372 28.358 28.738 -0.013 0.000 0.895 32 Q HN 0.445 nan 8.270 nan 0.000 0.427 33 Y N 1.485 121.910 120.300 0.209 0.000 2.114 33 Y HA -0.269 4.280 4.550 -0.000 0.000 0.282 33 Y C 1.813 177.786 175.900 0.123 0.000 1.165 33 Y CA 1.626 59.851 58.100 0.209 0.000 1.148 33 Y CB -0.239 38.394 38.460 0.288 0.000 0.972 33 Y HN 0.013 nan 8.280 nan 0.000 0.504 34 L N -0.596 120.687 121.223 0.099 0.000 2.083 34 L HA -0.143 4.197 4.340 -0.001 0.000 0.209 34 L C 2.752 179.581 176.870 -0.067 0.000 1.083 34 L CA 1.218 56.044 54.840 -0.023 0.000 0.752 34 L CB -1.251 40.851 42.059 0.071 0.000 0.899 34 L HN 0.397 nan 8.230 nan 0.000 0.433 35 G N -0.845 107.942 108.800 -0.022 0.000 2.432 35 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.219 35 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.219 35 G C 1.538 176.420 174.900 -0.029 0.000 1.135 35 G CA 0.325 45.411 45.100 -0.023 0.000 0.767 35 G HN 0.389 nan 8.290 nan 0.000 0.550 36 Q N -0.403 119.356 119.800 -0.069 0.000 2.079 36 Q HA -0.013 4.326 4.340 -0.001 0.000 0.200 36 Q C 2.614 178.561 176.000 -0.089 0.000 0.974 36 Q CA 0.717 56.483 55.803 -0.060 0.000 0.840 36 Q CB -0.127 28.557 28.738 -0.090 0.000 0.898 36 Q HN 0.355 nan 8.270 nan 0.000 0.430 37 I N 0.988 121.422 120.570 -0.227 0.000 2.127 37 I HA -0.311 3.859 4.170 -0.001 0.000 0.241 37 I C 2.470 178.537 176.117 -0.083 0.000 1.075 37 I CA 1.634 62.815 61.300 -0.198 0.000 1.334 37 I CB -1.233 36.599 38.000 -0.281 0.000 1.040 37 I HN 0.386 nan 8.210 nan 0.000 0.405 38 Q N -0.060 119.708 119.800 -0.055 0.000 2.096 38 Q HA -0.295 4.045 4.340 -0.001 0.000 0.204 38 Q C 2.381 178.393 176.000 0.019 0.000 0.982 38 Q CA 2.019 57.814 55.803 -0.013 0.000 0.850 38 Q CB -0.190 28.546 28.738 -0.002 0.000 0.901 38 Q HN 0.546 nan 8.270 nan 0.000 0.422 39 H N 0.072 119.107 119.070 -0.059 0.000 2.353 39 H HA -0.069 4.487 4.556 -0.001 0.000 0.300 39 H C 1.744 177.048 175.328 -0.040 0.000 1.090 39 H CA 2.015 58.036 56.048 -0.046 0.000 1.327 39 H CB -0.158 29.574 29.762 -0.050 0.000 1.383 39 H HN 0.290 nan 8.280 nan 0.000 0.508 40 I N -0.201 120.294 120.570 -0.125 0.000 2.252 40 I HA -0.239 3.931 4.170 -0.001 0.000 0.245 40 I C 2.238 178.272 176.117 -0.137 0.000 1.102 40 I CA 0.846 62.046 61.300 -0.167 0.000 1.385 40 I CB -0.218 37.734 38.000 -0.079 0.000 1.064 40 I HN 0.246 nan 8.210 nan 0.000 0.414 41 L N 0.163 121.334 121.223 -0.086 0.000 2.079 41 L HA -0.213 4.127 4.340 -0.001 0.000 0.210 41 L C 2.730 179.558 176.870 -0.069 0.000 1.081 41 L CA 1.525 56.331 54.840 -0.058 0.000 0.752 41 L CB -0.524 41.516 42.059 -0.032 0.000 0.896 41 L HN 0.219 nan 8.230 nan 0.000 0.433 42 R N -1.522 118.924 120.500 -0.090 0.000 2.100 42 R HA 0.008 4.348 4.340 -0.001 0.000 0.220 42 R C 1.857 178.088 176.300 -0.114 0.000 1.091 42 R CA 1.233 57.287 56.100 -0.078 0.000 0.986 42 R CB -0.014 30.260 30.300 -0.042 0.000 0.888 42 R HN 0.377 nan 8.270 nan 0.000 0.444 43 C N -0.906 118.258 119.300 -0.226 0.000 3.580 43 C HA 0.310 4.770 4.460 -0.001 0.000 0.337 43 C C 1.191 176.048 174.990 -0.222 0.000 1.412 43 C CA -0.895 57.975 59.018 -0.247 0.000 1.797 43 C CB 0.122 27.621 27.740 -0.402 0.000 2.470 43 C HN 0.441 nan 8.230 nan 0.000 0.691 44 G N 1.570 110.241 108.800 -0.215 0.000 2.554 44 G HA2 0.429 4.388 3.960 -0.001 0.000 0.238 44 G HA3 0.429 4.388 3.960 -0.001 0.000 0.238 44 G C -0.112 174.740 174.900 -0.081 0.000 1.259 44 G CA 0.508 45.531 45.100 -0.130 0.000 0.843 44 G HN 0.584 nan 8.290 nan 0.000 0.582 45 V N -0.215 119.665 119.914 -0.056 0.000 2.769 45 V HA 0.641 4.760 4.120 -0.001 0.000 0.312 45 V C 0.192 176.259 176.094 -0.046 0.000 1.058 45 V CA -1.772 60.501 62.300 -0.045 0.000 0.952 45 V CB 1.754 33.556 31.823 -0.035 0.000 1.019 45 V HN 0.617 nan 8.190 nan 0.000 0.445 46 R N 2.594 123.069 120.500 -0.042 0.000 2.484 46 R HA 0.343 4.683 4.340 -0.001 0.000 0.293 46 R C -0.298 175.970 176.300 -0.052 0.000 1.023 46 R CA 0.355 56.428 56.100 -0.045 0.000 1.037 46 R CB 0.035 30.314 30.300 -0.035 0.000 0.951 46 R HN 0.917 nan 8.270 nan 0.000 0.418 47 K N 2.031 122.389 120.400 -0.069 0.000 2.535 47 K HA 0.190 4.509 4.320 -0.001 0.000 0.251 47 K C -1.376 175.166 176.600 -0.097 0.000 0.942 47 K CA -0.655 55.584 56.287 -0.080 0.000 0.798 47 K CB 1.549 33.995 32.500 -0.090 0.000 1.267 47 K HN 0.283 nan 8.250 nan 0.000 0.434 48 D N 2.305 122.662 120.400 -0.073 0.000 2.264 48 D HA 0.081 4.721 4.640 -0.001 0.000 0.249 48 D C -0.248 176.008 176.300 -0.073 0.000 1.070 48 D CA 0.134 54.099 54.000 -0.058 0.000 0.912 48 D CB 1.282 42.065 40.800 -0.028 0.000 1.193 48 D HN 0.598 nan 8.370 nan 0.000 0.427 49 D N -0.904 119.468 120.400 -0.047 0.000 2.506 49 D HA 0.078 4.718 4.640 -0.001 0.000 0.272 49 D C 1.112 177.419 176.300 0.012 0.000 1.214 49 D CA -0.548 53.434 54.000 -0.029 0.000 1.067 49 D CB 0.607 41.428 40.800 0.035 0.000 1.117 49 D HN 0.387 nan 8.370 nan 0.000 0.578 50 R N -1.333 119.185 120.500 0.030 0.000 2.200 50 R HA -0.118 4.222 4.340 -0.001 0.000 0.234 50 R C 1.274 177.592 176.300 0.031 0.000 1.127 50 R CA 1.714 57.833 56.100 0.032 0.000 0.989 50 R CB -1.144 29.184 30.300 0.046 0.000 0.869 50 R HN 0.568 nan 8.270 nan 0.000 0.459 51 T N -3.556 111.021 114.554 0.039 0.000 3.107 51 T HA 0.277 4.627 4.350 -0.001 0.000 0.249 51 T C 1.271 175.986 174.700 0.025 0.000 1.096 51 T CA 0.168 62.286 62.100 0.030 0.000 1.012 51 T CB 0.547 69.432 68.868 0.028 0.000 0.977 51 T HN 0.485 nan 8.240 nan 0.000 0.527 52 G N 1.160 109.975 108.800 0.025 0.000 2.153 52 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.252 52 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.252 52 G C 0.073 174.989 174.900 0.028 0.000 0.994 52 G CA 0.217 45.328 45.100 0.017 0.000 0.698 52 G HN 0.697 nan 8.290 nan 0.000 0.521 53 T N 0.919 115.508 114.554 0.058 0.000 2.817 53 T HA 0.569 4.919 4.350 -0.001 0.000 0.293 53 T C 0.981 175.741 174.700 0.100 0.000 0.964 53 T CA 0.330 62.487 62.100 0.094 0.000 1.085 53 T CB 1.706 70.656 68.868 0.138 0.000 0.921 53 T HN 0.981 nan 8.240 nan 0.000 0.502 54 G N 2.264 111.104 108.800 0.067 0.000 2.432 54 G HA2 0.502 4.461 3.960 -0.001 0.000 0.257 54 G HA3 0.502 4.461 3.960 -0.001 0.000 0.257 54 G C 0.136 175.011 174.900 -0.042 0.000 1.238 54 G CA -0.440 44.663 45.100 0.005 0.000 0.838 54 G HN 0.824 nan 8.290 nan 0.000 0.547 55 T N -0.670 113.799 114.554 -0.142 0.000 2.901 55 T HA 0.660 5.010 4.350 -0.001 0.000 0.293 55 T C -0.389 174.240 174.700 -0.118 0.000 1.084 55 T CA -0.947 61.016 62.100 -0.227 0.000 1.008 55 T CB 1.504 70.120 68.868 -0.421 0.000 1.170 55 T HN 0.316 nan 8.240 nan 0.000 0.509 56 L N 1.993 123.165 121.223 -0.086 0.000 2.295 56 L HA 0.692 5.032 4.340 -0.001 0.000 0.285 56 L C 0.182 177.030 176.870 -0.037 0.000 1.035 56 L CA -0.729 54.077 54.840 -0.057 0.000 0.806 56 L CB 1.743 43.774 42.059 -0.047 0.000 1.214 56 L HN 0.868 nan 8.230 nan 0.000 0.426 57 S N 2.826 118.508 115.700 -0.029 0.000 2.547 57 S HA 0.769 5.239 4.470 -0.001 0.000 0.281 57 S C -0.919 173.692 174.600 0.018 0.000 1.118 57 S CA -0.609 57.600 58.200 0.016 0.000 0.947 57 S CB 1.726 64.927 63.200 0.001 0.000 1.053 57 S HN 0.393 nan 8.310 nan 0.000 0.482 58 V N 2.404 122.350 119.914 0.053 0.000 2.823 58 V HA 0.799 4.919 4.120 -0.001 0.000 0.312 58 V C -1.024 175.175 176.094 0.175 0.000 1.072 58 V CA -0.976 61.377 62.300 0.087 0.000 0.937 58 V CB 1.410 33.273 31.823 0.066 0.000 1.013 58 V HN 0.808 nan 8.190 nan 0.000 0.430 59 F N 3.429 123.384 119.950 0.009 0.000 2.415 59 F HA 0.832 5.358 4.527 -0.001 0.000 0.348 59 F C 0.636 176.438 175.800 0.004 0.000 1.119 59 F CA 0.335 58.338 58.000 0.005 0.000 1.069 59 F CB 0.963 39.969 39.000 0.009 0.000 1.124 59 F HN 1.409 nan 8.300 nan 0.000 0.472 60 G N 7.065 115.550 108.800 -0.525 0.000 3.269 60 G HA2 -0.065 3.894 3.960 -0.001 0.000 0.668 60 G HA3 -0.065 3.894 3.960 -0.001 0.000 0.668 60 G C -1.216 173.544 174.900 -0.234 0.000 1.100 60 G CA -0.397 44.423 45.100 -0.466 0.000 0.940 60 G HN 0.716 nan 8.290 nan 0.000 0.438 61 M N 1.166 120.623 119.600 -0.237 0.000 2.575 61 M HA 0.711 5.190 4.480 -0.001 0.000 0.284 61 M C -0.318 175.863 176.300 -0.199 0.000 1.253 61 M CA -0.842 54.352 55.300 -0.178 0.000 0.861 61 M CB 2.885 35.397 32.600 -0.148 0.000 1.733 61 M HN 0.634 nan 8.290 nan 0.000 0.462 62 Q N 0.804 120.508 119.800 -0.160 0.000 2.391 62 Q HA 0.832 5.172 4.340 -0.001 0.000 0.279 62 Q C -2.327 173.597 176.000 -0.126 0.000 1.028 62 Q CA -0.588 55.122 55.803 -0.156 0.000 0.836 62 Q CB 3.108 31.758 28.738 -0.147 0.000 1.414 62 Q HN 0.890 nan 8.270 nan 0.000 0.397 63 A N 2.726 125.477 122.820 -0.116 0.000 2.549 63 A HA 0.785 5.105 4.320 -0.001 0.000 0.297 63 A C -1.755 175.696 177.584 -0.222 0.000 1.061 63 A CA -0.671 51.281 52.037 -0.142 0.000 0.690 63 A CB 2.051 21.051 19.000 -0.001 0.000 1.287 63 A HN 0.689 nan 8.150 nan 0.000 0.402 64 R N 1.333 121.615 120.500 -0.363 0.000 2.480 64 R HA 0.615 4.955 4.340 -0.001 0.000 0.306 64 R C -2.086 173.943 176.300 -0.452 0.000 0.958 64 R CA -0.355 55.567 56.100 -0.297 0.000 0.861 64 R CB 1.007 31.188 30.300 -0.198 0.000 1.171 64 R HN 0.704 nan 8.270 nan 0.000 0.445 65 Y N 1.778 122.095 120.300 0.029 0.000 2.328 65 Y HA 0.231 4.781 4.550 -0.000 0.000 0.333 65 Y C 0.477 176.414 175.900 0.061 0.000 0.958 65 Y CA -0.443 57.708 58.100 0.084 0.000 1.167 65 Y CB 2.231 40.750 38.460 0.099 0.000 1.151 65 Y HN 0.524 nan 8.280 nan 0.000 0.470 66 S N 3.635 119.430 115.700 0.160 0.000 2.549 66 S HA 0.165 4.634 4.470 -0.001 0.000 0.286 66 S C 0.573 175.249 174.600 0.126 0.000 1.314 66 S CA -0.189 58.084 58.200 0.121 0.000 1.062 66 S CB 0.238 63.496 63.200 0.098 0.000 0.865 66 S HN 0.762 nan 8.310 nan 0.000 0.498 67 L N 4.644 125.940 121.223 0.121 0.000 2.728 67 L HA 0.294 4.634 4.340 -0.001 0.000 0.238 67 L C 0.709 177.667 176.870 0.147 0.000 1.143 67 L CA -0.109 54.826 54.840 0.159 0.000 0.937 67 L CB -0.062 42.089 42.059 0.153 0.000 1.225 67 L HN 0.486 nan 8.230 nan 0.000 0.507 68 R N 1.575 122.138 120.500 0.105 0.000 2.248 68 R HA 0.104 4.444 4.340 -0.001 0.000 0.337 68 R C -0.295 176.072 176.300 0.112 0.000 1.085 68 R CA -0.256 55.895 56.100 0.084 0.000 0.934 68 R CB 0.194 30.530 30.300 0.060 0.000 1.034 68 R HN 0.104 nan 8.270 nan 0.000 0.465 69 D N 0.895 121.376 120.400 0.134 0.000 3.077 69 D HA -0.198 4.441 4.640 -0.001 0.000 0.217 69 D C -0.047 176.344 176.300 0.152 0.000 1.162 69 D CA 1.928 56.009 54.000 0.134 0.000 0.943 69 D CB -0.578 40.276 40.800 0.089 0.000 1.122 69 D HN 0.841 nan 8.370 nan 0.000 0.413 70 E N -0.998 119.317 120.200 0.192 0.000 2.445 70 E HA 0.594 4.944 4.350 -0.001 0.000 0.279 70 E C -1.344 175.360 176.600 0.174 0.000 1.018 70 E CA -1.028 55.480 56.400 0.179 0.000 0.816 70 E CB 1.737 31.550 29.700 0.188 0.000 1.356 70 E HN -0.050 nan 8.360 nan 0.000 0.462 71 F N 1.994 121.855 119.950 -0.149 0.000 2.539 71 F HA 0.422 4.949 4.527 -0.000 0.000 0.318 71 F C -2.456 172.948 175.800 -0.660 0.000 1.135 71 F CA -2.505 55.276 58.000 -0.364 0.000 0.915 71 F CB 2.481 41.157 39.000 -0.541 0.000 1.176 71 F HN 0.208 nan 8.300 nan 0.000 0.440 72 P HA 0.095 nan 4.420 nan 0.000 0.220 72 P C -0.667 175.970 177.300 -1.105 0.000 1.806 72 P CA -0.024 62.014 63.100 -1.770 0.000 0.976 72 P CB 0.218 31.167 31.700 -1.251 0.000 1.952 73 L N 2.490 123.347 121.223 -0.609 0.000 2.283 73 L HA 0.179 4.518 4.340 -0.001 0.000 0.287 73 L C 0.285 177.263 176.870 0.179 0.000 1.073 73 L CA -0.496 54.221 54.840 -0.205 0.000 0.822 73 L CB -0.112 41.728 42.059 -0.364 0.000 1.186 73 L HN 0.097 nan 8.230 nan 0.000 0.436 74 L N 4.185 125.513 121.223 0.174 0.000 2.514 74 L HA 0.053 4.392 4.340 -0.001 0.000 0.280 74 L C 1.381 178.506 176.870 0.424 0.000 1.223 74 L CA 0.554 55.595 54.840 0.336 0.000 0.864 74 L CB 0.356 42.451 42.059 0.059 0.000 1.118 74 L HN 0.804 nan 8.230 nan 0.000 0.494 75 T N -4.693 110.071 114.554 0.350 0.000 3.001 75 T HA -0.038 4.312 4.350 -0.001 0.000 0.251 75 T C 1.370 176.190 174.700 0.199 0.000 1.040 75 T CA 0.364 62.612 62.100 0.247 0.000 0.985 75 T CB -0.050 68.920 68.868 0.170 0.000 1.011 75 T HN 0.739 nan 8.240 nan 0.000 0.509 76 T N 0.256 114.906 114.554 0.160 0.000 3.113 76 T HA 0.214 4.564 4.350 -0.001 0.000 0.256 76 T C 0.463 175.221 174.700 0.096 0.000 1.131 76 T CA -0.124 62.034 62.100 0.098 0.000 1.074 76 T CB -0.490 68.387 68.868 0.015 0.000 0.944 76 T HN 0.796 nan 8.240 nan 0.000 0.516 77 K N -0.159 120.321 120.400 0.133 0.000 2.556 77 K HA 0.468 4.788 4.320 -0.001 0.000 0.274 77 K C -1.187 175.501 176.600 0.146 0.000 0.966 77 K CA -1.251 55.111 56.287 0.124 0.000 0.865 77 K CB 1.626 34.191 32.500 0.107 0.000 1.444 77 K HN -0.068 nan 8.250 nan 0.000 0.433 78 R N 1.987 122.560 120.500 0.121 0.000 2.370 78 R HA 0.164 4.504 4.340 -0.001 0.000 0.309 78 R C -0.828 175.626 176.300 0.257 0.000 1.059 78 R CA -0.327 55.877 56.100 0.174 0.000 0.981 78 R CB 0.551 30.915 30.300 0.106 0.000 0.972 78 R HN 0.455 nan 8.270 nan 0.000 0.437 79 V N 6.104 126.241 119.914 0.372 0.000 2.567 79 V HA 0.104 4.224 4.120 -0.001 0.000 0.289 79 V C 0.177 176.472 176.094 0.335 0.000 1.049 79 V CA -0.500 61.977 62.300 0.294 0.000 0.969 79 V CB 1.210 33.156 31.823 0.205 0.000 0.995 79 V HN 0.621 nan 8.190 nan 0.000 0.471 80 F N 5.624 125.632 119.950 0.097 0.000 2.678 80 F HA 0.090 4.617 4.527 -0.001 0.000 0.358 80 F C 1.008 176.745 175.800 -0.106 0.000 1.256 80 F CA -0.988 57.002 58.000 -0.017 0.000 1.278 80 F CB -0.475 38.455 39.000 -0.117 0.000 1.681 80 F HN 0.800 nan 8.300 nan 0.000 0.661 81 W N 4.610 125.780 121.300 -0.217 0.000 2.338 81 W HA -0.268 4.391 4.660 -0.001 0.000 0.304 81 W C 1.860 178.037 176.519 -0.569 0.000 1.212 81 W CA 1.798 58.897 57.345 -0.410 0.000 1.264 81 W CB -0.098 29.161 29.460 -0.335 0.000 1.142 81 W HN 0.443 nan 8.180 nan 0.000 0.512 82 K N 0.467 120.383 120.400 -0.806 0.000 2.074 82 K HA -0.176 4.144 4.320 -0.001 0.000 0.209 82 K C 2.154 178.051 176.600 -1.171 0.000 1.048 82 K CA 2.177 57.936 56.287 -0.880 0.000 0.926 82 K CB -0.883 31.366 32.500 -0.419 0.000 0.713 82 K HN 0.224 nan 8.250 nan 0.000 0.444 83 G N 0.342 108.005 108.800 -1.896 0.000 2.430 83 G HA2 -0.114 3.845 3.960 -0.001 0.000 0.216 83 G HA3 -0.114 3.845 3.960 -0.001 0.000 0.216 83 G C 1.519 175.957 174.900 -0.770 0.000 1.146 83 G CA 0.445 44.670 45.100 -1.458 0.000 0.793 83 G HN 0.179 nan 8.290 nan 0.000 0.537 84 V N 0.873 120.181 119.914 -1.011 0.000 2.255 84 V HA -0.169 3.950 4.120 -0.001 0.000 0.247 84 V C 2.678 178.240 176.094 -0.887 0.000 1.051 84 V CA 1.835 63.483 62.300 -1.087 0.000 1.018 84 V CB -0.465 30.672 31.823 -1.142 0.000 0.641 84 V HN 0.373 nan 8.190 nan 0.000 0.445 85 L N 0.014 120.527 121.223 -1.183 0.000 2.056 85 L HA -0.096 4.244 4.340 -0.001 0.000 0.207 85 L C 2.480 179.002 176.870 -0.580 0.000 1.078 85 L CA 1.897 56.110 54.840 -1.046 0.000 0.749 85 L CB -0.837 40.425 42.059 -1.329 0.000 0.901 85 L HN 0.286 nan 8.230 nan 0.000 0.433 86 E N -0.205 119.700 120.200 -0.492 0.000 2.106 86 E HA -0.271 4.078 4.350 -0.001 0.000 0.192 86 E C 2.044 178.598 176.600 -0.076 0.000 0.984 86 E CA 1.407 57.661 56.400 -0.244 0.000 0.806 86 E CB -0.156 29.401 29.700 -0.239 0.000 0.750 86 E HN 0.705 nan 8.360 nan 0.000 0.458 87 E N 0.586 120.745 120.200 -0.069 0.000 2.106 87 E HA -0.160 4.190 4.350 -0.001 0.000 0.192 87 E C 2.183 178.925 176.600 0.236 0.000 0.984 87 E CA 0.404 56.901 56.400 0.162 0.000 0.806 87 E CB 0.031 29.865 29.700 0.224 0.000 0.750 87 E HN 0.061 nan 8.360 nan 0.000 0.458 88 L N 0.971 122.174 121.223 -0.033 0.000 2.056 88 L HA -0.131 4.209 4.340 -0.001 0.000 0.207 88 L C 2.169 179.107 176.870 0.114 0.000 1.078 88 L CA 1.474 56.287 54.840 -0.046 0.000 0.749 88 L CB -0.394 41.526 42.059 -0.232 0.000 0.901 88 L HN 0.208 nan 8.230 nan 0.000 0.433 89 L N -2.065 119.188 121.223 0.050 0.000 2.079 89 L HA -0.248 4.091 4.340 -0.001 0.000 0.210 89 L C 2.380 179.395 176.870 0.242 0.000 1.081 89 L CA 1.632 56.548 54.840 0.126 0.000 0.752 89 L CB -0.832 41.269 42.059 0.070 0.000 0.896 89 L HN 0.498 nan 8.230 nan 0.000 0.433 90 W N 0.419 121.769 121.300 0.083 0.000 2.358 90 W HA -0.220 4.439 4.660 -0.001 0.000 0.303 90 W C 2.252 178.834 176.519 0.105 0.000 1.208 90 W CA 1.343 58.739 57.345 0.086 0.000 1.274 90 W CB -0.411 29.085 29.460 0.060 0.000 1.138 90 W HN -0.041 nan 8.180 nan 0.000 0.515 91 F N 0.179 120.134 119.950 0.008 0.000 2.146 91 F HA -0.182 4.344 4.527 -0.001 0.000 0.298 91 F C 2.311 178.102 175.800 -0.016 0.000 1.096 91 F CA 1.808 59.676 58.000 -0.220 0.000 1.275 91 F CB -0.608 38.159 39.000 -0.388 0.000 1.008 91 F HN -0.247 nan 8.300 nan 0.000 0.480 92 I N -0.122 120.658 120.570 0.350 0.000 2.361 92 I HA -0.315 3.854 4.170 -0.001 0.000 0.251 92 I C 2.305 178.533 176.117 0.186 0.000 1.133 92 I CA 1.322 62.827 61.300 0.342 0.000 1.413 92 I CB -0.408 37.766 38.000 0.290 0.000 1.073 92 I HN 0.061 nan 8.210 nan 0.000 0.424 93 K N 1.057 121.522 120.400 0.108 0.000 2.362 93 K HA -0.073 4.247 4.320 -0.001 0.000 0.200 93 K C 1.220 177.831 176.600 0.018 0.000 1.046 93 K CA 0.837 57.161 56.287 0.061 0.000 0.952 93 K CB -0.077 32.455 32.500 0.054 0.000 0.753 93 K HN 0.442 nan 8.250 nan 0.000 0.466 94 G N 1.327 110.090 108.800 -0.063 0.000 2.198 94 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.260 94 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.260 94 G C -0.073 174.757 174.900 -0.117 0.000 1.025 94 G CA 0.635 45.698 45.100 -0.061 0.000 0.769 94 G HN 0.376 nan 8.290 nan 0.000 0.507 95 S N -0.449 114.990 115.700 -0.436 0.000 2.565 95 S HA 0.594 5.064 4.470 -0.001 0.000 0.276 95 S C 1.412 175.726 174.600 -0.477 0.000 1.326 95 S CA 0.929 58.883 58.200 -0.410 0.000 1.045 95 S CB 0.817 63.716 63.200 -0.503 0.000 0.918 95 S HN 1.179 nan 8.310 nan 0.000 0.505 96 T N 1.092 115.622 114.554 -0.041 0.000 3.252 96 T HA 0.293 4.642 4.350 -0.001 0.000 0.286 96 T C -0.127 174.729 174.700 0.260 0.000 1.013 96 T CA -0.642 61.510 62.100 0.087 0.000 0.914 96 T CB -0.360 68.561 68.868 0.088 0.000 1.131 96 T HN 0.445 nan 8.240 nan 0.000 0.529 97 N N 1.258 120.163 118.700 0.342 0.000 2.511 97 N HA 0.565 5.305 4.740 -0.001 0.000 0.249 97 N C 1.141 176.921 175.510 0.451 0.000 0.971 97 N CA -0.169 53.081 53.050 0.334 0.000 0.938 97 N CB 1.554 40.194 38.487 0.255 0.000 1.131 97 N HN 0.235 nan 8.380 nan 0.000 0.505 98 A N 4.300 127.303 122.820 0.306 0.000 2.019 98 A HA -0.124 4.196 4.320 -0.001 0.000 0.219 98 A C 1.770 179.350 177.584 -0.007 0.000 1.164 98 A CA 1.193 53.304 52.037 0.123 0.000 0.644 98 A CB -0.111 18.935 19.000 0.076 0.000 0.805 98 A HN 0.604 nan 8.150 nan 0.000 0.449 99 K N 0.383 120.821 120.400 0.063 0.000 2.288 99 K HA -0.058 4.262 4.320 -0.001 0.000 0.201 99 K C 1.184 177.811 176.600 0.045 0.000 1.048 99 K CA 0.932 57.239 56.287 0.033 0.000 0.956 99 K CB -0.286 32.242 32.500 0.047 0.000 0.746 99 K HN 0.692 nan 8.250 nan 0.000 0.461 100 E N 0.531 120.807 120.200 0.127 0.000 2.516 100 E HA -0.009 4.340 4.350 -0.001 0.000 0.199 100 E C 0.864 177.487 176.600 0.038 0.000 1.069 100 E CA 0.174 56.678 56.400 0.174 0.000 0.876 100 E CB 0.140 30.057 29.700 0.362 0.000 0.843 100 E HN 0.096 nan 8.360 nan 0.000 0.530 101 L N 1.259 122.345 121.223 -0.229 0.000 3.141 101 L HA 0.125 4.465 4.340 -0.001 0.000 0.267 101 L C 1.263 178.010 176.870 -0.206 0.000 1.281 101 L CA 0.088 54.669 54.840 -0.433 0.000 1.037 101 L CB 0.222 41.601 42.059 -1.132 0.000 1.407 101 L HN 0.053 nan 8.230 nan 0.000 0.566 102 S N -1.858 113.790 115.700 -0.087 0.000 2.595 102 S HA -0.020 4.449 4.470 -0.001 0.000 0.235 102 S C 0.837 175.446 174.600 0.014 0.000 0.974 102 S CA 0.285 58.467 58.200 -0.031 0.000 0.942 102 S CB -0.366 62.831 63.200 -0.006 0.000 0.766 102 S HN 0.548 nan 8.310 nan 0.000 0.536 110 D N 0.048 120.231 120.400 -0.361 0.000 2.964 110 D HA 0.613 5.252 4.640 -0.001 0.000 0.234 110 D C 0.206 176.297 176.300 -0.349 0.000 1.223 110 D CA 0.435 54.063 54.000 -0.619 0.000 0.889 110 D CB 2.098 42.138 40.800 -1.265 0.000 1.609 110 D HN 0.249 nan 8.370 nan 0.000 0.523 111 A N 3.668 126.302 122.820 -0.311 0.000 1.988 111 A HA 0.263 4.582 4.320 -0.001 0.000 0.198 111 A C 0.613 178.092 177.584 -0.176 0.000 1.507 111 A CA 0.129 51.964 52.037 -0.336 0.000 0.901 111 A CB 0.194 18.993 19.000 -0.334 0.000 1.007 111 A HN 0.431 nan 8.150 nan 0.000 0.502 112 N N -1.290 117.417 118.700 0.011 0.000 2.238 112 N HA 0.479 5.219 4.740 -0.001 0.000 0.302 112 N C 0.449 175.958 175.510 -0.002 0.000 1.072 112 N CA 0.260 53.381 53.050 0.118 0.000 0.792 112 N CB 1.943 40.624 38.487 0.323 0.000 1.425 112 N HN 0.061 nan 8.380 nan 0.000 0.478 113 G N -0.127 108.666 108.800 -0.012 0.000 2.920 113 G HA2 0.009 3.968 3.960 -0.001 0.000 0.208 113 G HA3 0.009 3.968 3.960 -0.001 0.000 0.208 113 G C 0.772 175.663 174.900 -0.015 0.000 1.159 113 G CA 0.828 45.900 45.100 -0.048 0.000 0.784 113 G HN 0.605 nan 8.290 nan 0.000 0.535 114 S N -0.623 115.099 115.700 0.037 0.000 3.829 114 S HA 0.270 4.739 4.470 -0.001 0.000 0.201 114 S C 0.831 175.475 174.600 0.073 0.000 1.005 114 S CA 0.154 58.383 58.200 0.047 0.000 0.935 114 S CB 0.596 63.837 63.200 0.067 0.000 1.181 114 S HN 0.193 nan 8.310 nan 0.000 0.622 115 R N 1.020 121.616 120.500 0.161 0.000 3.078 115 R HA -0.083 4.256 4.340 -0.001 0.000 0.264 115 R C -1.221 175.130 176.300 0.084 0.000 1.049 115 R CA 0.646 56.862 56.100 0.194 0.000 0.689 115 R CB -2.058 28.302 30.300 0.101 0.000 1.286 115 R HN 0.436 nan 8.270 nan 0.000 0.390 116 D N -0.229 120.255 120.400 0.141 0.000 2.346 116 D HA 0.017 4.657 4.640 -0.001 0.000 0.206 116 D C 1.393 177.737 176.300 0.073 0.000 1.001 116 D CA 0.570 54.614 54.000 0.074 0.000 0.871 116 D CB 0.034 40.882 40.800 0.081 0.000 0.943 116 D HN 0.520 nan 8.370 nan 0.000 0.518 117 F N -0.138 119.807 119.950 -0.009 0.000 2.546 117 F HA -0.039 4.488 4.527 -0.001 0.000 0.298 117 F C 1.327 177.109 175.800 -0.030 0.000 1.120 117 F CA 0.405 58.388 58.000 -0.028 0.000 1.456 117 F CB -0.203 38.764 39.000 -0.054 0.000 1.088 117 F HN -0.165 nan 8.300 nan 0.000 0.572 118 L N 1.141 121.956 121.223 -0.680 0.000 2.201 118 L HA -0.132 4.207 4.340 -0.001 0.000 0.212 118 L C 1.634 178.360 176.870 -0.240 0.000 1.105 118 L CA 1.262 55.763 54.840 -0.565 0.000 0.775 118 L CB -1.556 40.233 42.059 -0.451 0.000 0.913 118 L HN 0.193 nan 8.230 nan 0.000 0.440 119 D N -0.834 119.479 120.400 -0.144 0.000 2.309 119 D HA -0.102 4.538 4.640 -0.001 0.000 0.212 119 D C 2.158 178.429 176.300 -0.047 0.000 0.968 119 D CA 0.737 54.695 54.000 -0.069 0.000 0.882 119 D CB 0.180 40.957 40.800 -0.037 0.000 0.918 119 D HN 0.156 nan 8.370 nan 0.000 0.503 120 S N -0.274 115.398 115.700 -0.047 0.000 2.527 120 S HA 0.029 4.499 4.470 -0.001 0.000 0.222 120 S C 0.593 175.174 174.600 -0.031 0.000 0.985 120 S CA -0.117 58.070 58.200 -0.021 0.000 0.921 120 S CB 0.389 63.595 63.200 0.011 0.000 0.772 120 S HN 0.058 nan 8.310 nan 0.000 0.529 121 L N 1.087 122.276 121.223 -0.057 0.000 2.360 121 L HA 0.553 4.892 4.340 -0.001 0.000 0.271 121 L C 1.133 177.998 176.870 -0.009 0.000 1.057 121 L CA -0.377 54.436 54.840 -0.045 0.000 0.803 121 L CB 0.058 42.065 42.059 -0.087 0.000 1.207 121 L HN 0.105 nan 8.230 nan 0.000 0.445 122 G N 0.384 109.193 108.800 0.015 0.000 2.653 122 G HA2 0.101 4.061 3.960 -0.001 0.000 0.265 122 G HA3 0.101 4.061 3.960 -0.001 0.000 0.265 122 G C 0.459 175.423 174.900 0.107 0.000 1.237 122 G CA -0.143 44.992 45.100 0.059 0.000 0.946 122 G HN 0.556 nan 8.290 nan 0.000 0.522 123 F N 0.352 120.288 119.950 -0.024 0.000 2.098 123 F HA -0.041 4.485 4.527 -0.001 0.000 0.294 123 F C 2.776 178.565 175.800 -0.018 0.000 1.107 123 F CA 2.001 59.987 58.000 -0.024 0.000 1.234 123 F CB -0.497 38.492 39.000 -0.019 0.000 1.002 123 F HN 0.314 nan 8.300 nan 0.000 0.472 124 S N -0.255 115.307 115.700 -0.231 0.000 2.355 124 S HA -0.181 4.289 4.470 -0.001 0.000 0.222 124 S C 2.089 176.568 174.600 -0.202 0.000 1.031 124 S CA 1.810 59.800 58.200 -0.350 0.000 0.993 124 S CB -1.110 61.987 63.200 -0.171 0.000 0.859 124 S HN 0.664 nan 8.310 nan 0.000 0.453 125 T N 1.977 116.477 114.554 -0.090 0.000 2.904 125 T HA -0.093 4.256 4.350 -0.001 0.000 0.267 125 T C 1.771 176.448 174.700 -0.038 0.000 1.059 125 T CA 0.988 63.065 62.100 -0.039 0.000 1.137 125 T CB -0.394 68.479 68.868 0.009 0.000 0.879 125 T HN 0.595 nan 8.240 nan 0.000 0.467 126 R N 0.942 121.409 120.500 -0.054 0.000 2.240 126 R HA 0.225 4.565 4.340 -0.001 0.000 0.203 126 R C 2.172 178.435 176.300 -0.062 0.000 1.011 126 R CA 0.914 56.983 56.100 -0.052 0.000 1.007 126 R CB -0.287 29.976 30.300 -0.062 0.000 0.911 126 R HN 0.483 nan 8.270 nan 0.000 0.468 127 E N 1.497 121.631 120.200 -0.111 0.000 2.152 127 E HA -0.128 4.222 4.350 -0.001 0.000 0.192 127 E C 1.266 177.818 176.600 -0.080 0.000 0.983 127 E CA 0.926 57.255 56.400 -0.120 0.000 0.818 127 E CB 0.197 29.752 29.700 -0.242 0.000 0.758 127 E HN 0.504 nan 8.360 nan 0.000 0.467 128 E N -0.928 119.229 120.200 -0.071 0.000 2.204 128 E HA -0.071 4.278 4.350 -0.001 0.000 0.194 128 E C 1.114 177.719 176.600 0.007 0.000 0.989 128 E CA 0.580 56.962 56.400 -0.031 0.000 0.824 128 E CB 0.112 29.799 29.700 -0.021 0.000 0.756 128 E HN 0.424 nan 8.360 nan 0.000 0.477 129 G N 1.943 110.752 108.800 0.015 0.000 2.144 129 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.218 129 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.218 129 G C -0.257 174.703 174.900 0.100 0.000 0.988 129 G CA 0.080 45.212 45.100 0.054 0.000 0.659 129 G HN 0.255 nan 8.290 nan 0.000 0.522 130 D N 0.565 121.014 120.400 0.081 0.000 2.339 130 D HA 0.386 5.026 4.640 -0.001 0.000 0.256 130 D C 1.619 177.976 176.300 0.096 0.000 1.214 130 D CA -0.284 53.786 54.000 0.116 0.000 0.877 130 D CB 0.527 41.395 40.800 0.113 0.000 1.111 130 D HN 0.236 nan 8.370 nan 0.000 0.478 131 L N 3.099 124.399 121.223 0.128 0.000 2.607 131 L HA 0.288 4.627 4.340 -0.001 0.000 0.228 131 L C 1.500 178.364 176.870 -0.010 0.000 1.123 131 L CA 0.028 54.963 54.840 0.159 0.000 0.890 131 L CB -0.487 41.781 42.059 0.349 0.000 1.103 131 L HN 0.621 nan 8.230 nan 0.000 0.468 132 G N 1.478 110.120 108.800 -0.263 0.000 2.796 132 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.226 132 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.226 132 G C -2.629 171.501 174.900 -1.282 0.000 1.381 132 G CA -0.770 43.798 45.100 -0.887 0.000 0.867 132 G HN 0.058 nan 8.290 nan 0.000 0.552 133 P HA 0.409 nan 4.420 nan 0.000 0.264 133 P C 0.162 177.089 177.300 -0.621 0.000 1.537 133 P CA 0.716 62.999 63.100 -1.361 0.000 1.189 133 P CB 0.066 31.073 31.700 -1.155 0.000 1.687 134 V N 0.726 120.368 119.914 -0.454 0.000 3.130 134 V HA 0.561 4.681 4.120 -0.001 0.000 0.310 134 V C 0.103 176.008 176.094 -0.314 0.000 1.158 134 V CA -0.953 61.076 62.300 -0.451 0.000 1.029 134 V CB 1.391 32.799 31.823 -0.691 0.000 1.057 134 V HN 0.353 nan 8.190 nan 0.000 0.436 135 Y N 1.728 121.884 120.300 -0.240 0.000 2.865 135 Y HA -0.316 4.233 4.550 -0.001 0.000 0.468 135 Y C 2.204 177.769 175.900 -0.558 0.000 1.176 135 Y CA 2.247 60.052 58.100 -0.492 0.000 2.599 135 Y CB -2.207 35.714 38.460 -0.899 0.000 1.207 135 Y HN 1.086 nan 8.280 nan 0.000 0.627 136 G N -0.691 107.612 108.800 -0.829 0.000 2.501 136 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.220 136 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.220 136 G C 1.298 176.156 174.900 -0.069 0.000 1.114 136 G CA 0.967 45.800 45.100 -0.445 0.000 0.757 136 G HN 0.506 nan 8.290 nan 0.000 0.559 137 F N 1.359 121.193 119.950 -0.194 0.000 2.202 137 F HA -0.143 4.384 4.527 -0.001 0.000 0.301 137 F C 2.779 178.606 175.800 0.046 0.000 1.082 137 F CA 1.751 59.716 58.000 -0.059 0.000 1.313 137 F CB 0.212 39.120 39.000 -0.153 0.000 1.024 137 F HN 0.151 nan 8.300 nan 0.000 0.495 138 Q N -1.113 118.808 119.800 0.202 0.000 2.172 138 Q HA -0.179 4.161 4.340 -0.001 0.000 0.200 138 Q C 2.041 178.349 176.000 0.514 0.000 0.964 138 Q CA 1.105 57.123 55.803 0.359 0.000 0.855 138 Q CB -0.968 28.092 28.738 0.536 0.000 0.918 138 Q HN 0.507 nan 8.270 nan 0.000 0.444 139 W N 1.497 122.921 121.300 0.207 0.000 2.388 139 W HA -0.033 4.626 4.660 -0.001 0.000 0.294 139 W C 1.932 178.452 176.519 0.001 0.000 1.212 139 W CA 0.663 58.107 57.345 0.165 0.000 1.271 139 W CB 0.014 29.589 29.460 0.193 0.000 1.126 139 W HN 0.123 nan 8.180 nan 0.000 0.535 140 R N -1.880 118.652 120.500 0.053 0.000 2.250 140 R HA 0.100 4.439 4.340 -0.001 0.000 0.194 140 R C -0.044 175.824 176.300 -0.720 0.000 0.927 140 R CA 0.641 56.531 56.100 -0.350 0.000 1.052 140 R CB -0.578 29.431 30.300 -0.486 0.000 1.055 140 R HN 0.277 nan 8.270 nan 0.000 0.537 141 H N -1.116 117.764 119.070 -0.317 0.000 2.901 141 H HA 0.206 4.762 4.556 -0.001 0.000 0.227 141 H C -1.133 173.914 175.328 -0.469 0.000 1.390 141 H CA -0.581 55.142 56.048 -0.541 0.000 1.120 141 H CB -0.071 29.004 29.762 -1.145 0.000 2.131 141 H HN -0.077 nan 8.280 nan 0.000 0.549 142 F N 1.669 121.524 119.950 -0.159 0.000 2.571 142 F HA 0.303 4.829 4.527 -0.001 0.000 0.384 142 F C 1.445 177.223 175.800 -0.037 0.000 1.058 142 F CA 1.762 59.718 58.000 -0.075 0.000 1.200 142 F CB 0.268 39.269 39.000 0.003 0.000 1.077 142 F HN 0.567 nan 8.300 nan 0.000 0.558 143 G N 3.588 111.955 108.800 -0.721 0.000 2.176 143 G HA2 -0.185 3.775 3.960 -0.001 0.000 0.253 143 G HA3 -0.185 3.775 3.960 -0.001 0.000 0.253 143 G C 0.256 175.106 174.900 -0.083 0.000 0.979 143 G CA -0.085 44.767 45.100 -0.413 0.000 0.641 143 G HN 1.283 nan 8.290 nan 0.000 0.530 144 A N 0.530 123.356 122.820 0.010 0.000 2.445 144 A HA 0.569 4.889 4.320 -0.001 0.000 0.242 144 A C 0.704 178.407 177.584 0.198 0.000 1.075 144 A CA 0.598 52.713 52.037 0.130 0.000 0.777 144 A CB 0.115 19.206 19.000 0.151 0.000 1.013 144 A HN 1.271 nan 8.150 nan 0.000 0.493 145 E N 1.351 121.654 120.200 0.170 0.000 2.351 145 E HA 0.205 4.555 4.350 -0.001 0.000 0.266 145 E C -0.787 175.967 176.600 0.258 0.000 1.031 145 E CA -0.180 56.315 56.400 0.158 0.000 0.911 145 E CB 0.228 29.989 29.700 0.103 0.000 0.986 145 E HN 0.532 nan 8.360 nan 0.000 0.446 146 Y N 3.265 123.583 120.300 0.029 0.000 2.326 146 Y HA 0.181 4.731 4.550 -0.001 0.000 0.333 146 Y C 0.772 176.717 175.900 0.074 0.000 1.240 146 Y CA 0.052 58.136 58.100 -0.027 0.000 1.365 146 Y CB 0.943 39.206 38.460 -0.328 0.000 1.289 146 Y HN 0.589 nan 8.280 nan 0.000 0.548 147 R N 0.954 121.212 120.500 -0.404 0.000 3.069 147 R HA 0.198 4.537 4.340 -0.001 0.000 0.141 147 R C -0.929 175.128 176.300 -0.405 0.000 1.845 147 R CA 0.164 56.096 56.100 -0.279 0.000 1.419 147 R CB 0.219 30.390 30.300 -0.215 0.000 1.346 147 R HN 0.772 nan 8.270 nan 0.000 0.467 148 D N 0.997 121.113 120.400 -0.473 0.000 2.596 148 D HA 0.151 4.791 4.640 -0.001 0.000 0.234 148 D C -0.188 175.975 176.300 -0.228 0.000 1.181 148 D CA -0.734 53.089 54.000 -0.294 0.000 0.856 148 D CB 1.111 41.859 40.800 -0.086 0.000 1.498 148 D HN 0.157 nan 8.370 nan 0.000 0.446 149 M N -0.428 119.206 119.600 0.057 0.000 2.235 149 M HA 0.076 4.556 4.480 -0.001 0.000 0.316 149 M C 0.269 176.609 176.300 0.067 0.000 1.035 149 M CA 0.567 55.960 55.300 0.156 0.000 1.084 149 M CB 0.218 32.933 32.600 0.192 0.000 1.529 149 M HN 0.533 nan 8.290 nan 0.000 0.440 150 E N 0.807 121.063 120.200 0.094 0.000 2.513 150 E HA -0.163 4.186 4.350 -0.001 0.000 0.257 150 E C -1.051 175.507 176.600 -0.071 0.000 1.098 150 E CA 1.082 57.499 56.400 0.029 0.000 0.752 150 E CB -1.252 28.467 29.700 0.032 0.000 1.324 150 E HN 0.935 nan 8.360 nan 0.000 0.403 151 S N -0.222 115.369 115.700 -0.182 0.000 2.600 151 S HA 0.544 5.013 4.470 -0.001 0.000 0.300 151 S C -0.446 173.836 174.600 -0.531 0.000 1.087 151 S CA -0.916 57.060 58.200 -0.373 0.000 0.965 151 S CB 1.783 64.688 63.200 -0.492 0.000 1.089 151 S HN 0.017 nan 8.310 nan 0.000 0.496 152 D N 1.935 122.082 120.400 -0.421 0.000 2.367 152 D HA 0.129 4.769 4.640 -0.001 0.000 0.255 152 D C -0.310 175.745 176.300 -0.408 0.000 1.300 152 D CA 0.081 53.903 54.000 -0.296 0.000 0.959 152 D CB -0.379 40.325 40.800 -0.160 0.000 1.064 152 D HN 0.639 nan 8.370 nan 0.000 0.509 153 Y N 0.316 120.521 120.300 -0.158 0.000 2.466 153 Y HA -0.039 4.510 4.550 -0.001 0.000 0.272 153 Y C 1.167 176.976 175.900 -0.151 0.000 1.169 153 Y CA -0.508 57.407 58.100 -0.308 0.000 1.285 153 Y CB 0.114 38.069 38.460 -0.842 0.000 1.078 153 Y HN 0.159 nan 8.280 nan 0.000 0.523 154 S N 0.462 116.217 115.700 0.091 0.000 2.673 154 S HA 0.187 4.657 4.470 -0.001 0.000 0.308 154 S C 1.490 176.160 174.600 0.117 0.000 1.246 154 S CA 0.365 58.650 58.200 0.142 0.000 1.077 154 S CB 0.289 63.538 63.200 0.082 0.000 0.814 154 S HN 0.800 nan 8.310 nan 0.000 0.503 155 G N 2.165 111.052 108.800 0.146 0.000 2.184 155 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.264 155 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.264 155 G C -0.151 174.821 174.900 0.119 0.000 0.975 155 G CA 0.381 45.546 45.100 0.108 0.000 0.642 155 G HN 0.816 nan 8.290 nan 0.000 0.536 156 Q N -0.120 119.781 119.800 0.168 0.000 2.271 156 Q HA 0.542 4.882 4.340 -0.001 0.000 0.258 156 Q C 0.749 176.848 176.000 0.165 0.000 0.936 156 Q CA 0.315 56.209 55.803 0.152 0.000 0.909 156 Q CB 1.629 30.466 28.738 0.164 0.000 1.253 156 Q HN 1.593 nan 8.270 nan 0.000 0.440 157 G N 0.280 109.150 108.800 0.116 0.000 2.829 157 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.628 157 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.628 157 G C -0.726 174.240 174.900 0.111 0.000 1.412 157 G CA -0.843 44.319 45.100 0.103 0.000 0.864 157 G HN 0.506 nan 8.290 nan 0.000 0.544 158 V N 1.253 121.257 119.914 0.150 0.000 2.455 158 V HA 0.308 4.428 4.120 -0.001 0.000 0.273 158 V C 0.557 176.695 176.094 0.073 0.000 1.045 158 V CA 0.301 62.672 62.300 0.118 0.000 0.976 158 V CB 1.577 33.481 31.823 0.136 0.000 0.993 158 V HN 0.753 nan 8.190 nan 0.000 0.475 159 D N 4.414 124.825 120.400 0.019 0.000 2.453 159 D HA 0.136 4.776 4.640 -0.001 0.000 0.223 159 D C 1.165 177.465 176.300 -0.000 0.000 1.183 159 D CA 0.127 54.108 54.000 -0.031 0.000 0.933 159 D CB 0.974 41.740 40.800 -0.057 0.000 1.038 159 D HN 0.603 nan 8.370 nan 0.000 0.513 160 Q N 1.834 121.655 119.800 0.034 0.000 2.084 160 Q HA -0.170 4.170 4.340 -0.001 0.000 0.202 160 Q C 1.714 177.684 176.000 -0.049 0.000 0.978 160 Q CA 0.877 56.691 55.803 0.018 0.000 0.844 160 Q CB 0.190 28.968 28.738 0.066 0.000 0.898 160 Q HN 0.442 nan 8.270 nan 0.000 0.426 161 L N 0.878 122.052 121.223 -0.082 0.000 2.005 161 L HA -0.210 4.129 4.340 -0.001 0.000 0.207 161 L C 2.362 179.178 176.870 -0.091 0.000 1.072 161 L CA 1.903 56.657 54.840 -0.142 0.000 0.744 161 L CB -0.547 41.434 42.059 -0.129 0.000 0.895 161 L HN 0.098 nan 8.230 nan 0.000 0.433 162 Q N -0.087 119.682 119.800 -0.051 0.000 2.170 162 Q HA -0.247 4.092 4.340 -0.001 0.000 0.203 162 Q C 2.448 178.424 176.000 -0.040 0.000 0.976 162 Q CA 1.888 57.668 55.803 -0.038 0.000 0.858 162 Q CB -0.317 28.408 28.738 -0.022 0.000 0.907 162 Q HN 0.509 nan 8.270 nan 0.000 0.433 163 R N -1.099 119.382 120.500 -0.033 0.000 2.081 163 R HA -0.097 4.243 4.340 -0.001 0.000 0.235 163 R C 2.007 178.287 176.300 -0.034 0.000 1.131 163 R CA 1.420 57.507 56.100 -0.023 0.000 0.960 163 R CB -0.275 30.020 30.300 -0.007 0.000 0.856 163 R HN 0.207 nan 8.270 nan 0.000 0.436 164 V N 1.020 120.902 119.914 -0.054 0.000 2.295 164 V HA -0.267 3.852 4.120 -0.001 0.000 0.246 164 V C 2.272 178.294 176.094 -0.121 0.000 1.049 164 V CA 1.996 64.251 62.300 -0.075 0.000 1.024 164 V CB -0.304 31.453 31.823 -0.109 0.000 0.648 164 V HN 0.345 nan 8.190 nan 0.000 0.447 165 I N -0.109 120.383 120.570 -0.129 0.000 2.179 165 I HA -0.222 3.948 4.170 -0.001 0.000 0.242 165 I C 2.258 178.333 176.117 -0.071 0.000 1.088 165 I CA 1.610 62.841 61.300 -0.115 0.000 1.357 165 I CB -0.492 37.458 38.000 -0.082 0.000 1.051 165 I HN 0.308 nan 8.210 nan 0.000 0.409 166 D N 0.395 120.764 120.400 -0.051 0.000 2.117 166 D HA -0.147 4.493 4.640 -0.001 0.000 0.197 166 D C 2.239 178.519 176.300 -0.033 0.000 0.987 166 D CA 1.595 55.575 54.000 -0.034 0.000 0.829 166 D CB -0.395 40.392 40.800 -0.023 0.000 0.961 166 D HN 0.272 nan 8.370 nan 0.000 0.460 167 T N 1.381 115.915 114.554 -0.033 0.000 2.777 167 T HA -0.079 4.271 4.350 -0.001 0.000 0.266 167 T C 1.999 176.680 174.700 -0.032 0.000 1.040 167 T CA 0.318 62.403 62.100 -0.024 0.000 1.141 167 T CB -0.025 68.837 68.868 -0.010 0.000 0.868 167 T HN 0.076 nan 8.240 nan 0.000 0.444 168 I N 1.709 122.249 120.570 -0.049 0.000 2.185 168 I HA -0.203 3.967 4.170 -0.001 0.000 0.246 168 I C 2.202 178.290 176.117 -0.048 0.000 1.088 168 I CA 1.724 62.991 61.300 -0.056 0.000 1.347 168 I CB -0.864 37.084 38.000 -0.086 0.000 1.041 168 I HN 0.348 nan 8.210 nan 0.000 0.415 169 K N -0.085 120.288 120.400 -0.045 0.000 2.217 169 K HA -0.078 4.242 4.320 -0.001 0.000 0.202 169 K C 1.877 178.458 176.600 -0.031 0.000 1.051 169 K CA 1.707 57.972 56.287 -0.037 0.000 0.952 169 K CB -0.081 32.399 32.500 -0.034 0.000 0.736 169 K HN 0.524 nan 8.250 nan 0.000 0.453 170 T N -2.456 112.081 114.554 -0.029 0.000 3.023 170 T HA 0.050 4.399 4.350 -0.001 0.000 0.249 170 T C 0.599 175.285 174.700 -0.024 0.000 1.050 170 T CA 0.062 62.148 62.100 -0.023 0.000 1.088 170 T CB 0.166 69.023 68.868 -0.018 0.000 0.946 170 T HN -0.071 nan 8.240 nan 0.000 0.480 171 N N 1.624 120.307 118.700 -0.028 0.000 2.824 171 N HA 0.304 5.044 4.740 -0.001 0.000 0.224 171 N C -2.619 172.868 175.510 -0.039 0.000 1.418 171 N CA -1.757 51.275 53.050 -0.030 0.000 0.743 171 N CB 1.633 40.107 38.487 -0.022 0.000 1.395 171 N HN -0.055 nan 8.380 nan 0.000 0.548 172 P HA 0.007 nan 4.420 nan 0.000 0.226 172 P C 0.154 177.393 177.300 -0.102 0.000 1.153 172 P CA 0.812 63.870 63.100 -0.070 0.000 0.777 172 P CB 0.524 32.180 31.700 -0.073 0.000 0.794 173 D N -0.448 119.898 120.400 -0.090 0.000 2.363 173 D HA -0.049 4.591 4.640 -0.001 0.000 0.220 173 D C 0.644 176.899 176.300 -0.075 0.000 0.994 173 D CA 0.610 54.546 54.000 -0.106 0.000 0.890 173 D CB -0.558 40.199 40.800 -0.072 0.000 0.906 173 D HN 0.195 nan 8.370 nan 0.000 0.530 174 D N 0.656 121.029 120.400 -0.045 0.000 2.488 174 D HA -0.021 4.619 4.640 -0.001 0.000 0.238 174 D C 0.786 177.090 176.300 0.007 0.000 1.138 174 D CA 0.119 54.110 54.000 -0.014 0.000 0.873 174 D CB 0.713 41.511 40.800 -0.004 0.000 1.183 174 D HN 0.027 nan 8.370 nan 0.000 0.458 175 R N 2.365 122.877 120.500 0.020 0.000 2.334 175 R HA 0.132 4.471 4.340 -0.001 0.000 0.220 175 R C 0.799 177.126 176.300 0.044 0.000 0.917 175 R CA 0.151 56.278 56.100 0.046 0.000 1.073 175 R CB 0.531 30.855 30.300 0.041 0.000 1.056 175 R HN 0.196 nan 8.270 nan 0.000 0.506 176 R N 0.616 121.138 120.500 0.036 0.000 2.633 176 R HA 0.268 4.607 4.340 -0.001 0.000 0.348 176 R C -0.327 176.003 176.300 0.050 0.000 1.100 176 R CA -0.124 55.995 56.100 0.032 0.000 1.068 176 R CB 0.506 30.817 30.300 0.019 0.000 1.351 176 R HN 0.080 nan 8.270 nan 0.000 0.575 177 I N 2.190 122.810 120.570 0.083 0.000 2.227 177 I HA 0.199 4.369 4.170 -0.001 0.000 0.297 177 I C -0.253 175.968 176.117 0.173 0.000 1.173 177 I CA 0.272 61.649 61.300 0.129 0.000 1.356 177 I CB -0.010 38.092 38.000 0.170 0.000 1.485 177 I HN 0.033 nan 8.210 nan 0.000 0.604 178 I N 5.667 126.303 120.570 0.110 0.000 2.582 178 I HA 0.484 4.654 4.170 -0.001 0.000 0.292 178 I C -0.466 175.691 176.117 0.068 0.000 1.066 178 I CA -0.564 60.781 61.300 0.074 0.000 1.053 178 I CB 2.323 40.334 38.000 0.019 0.000 1.241 178 I HN 0.477 nan 8.210 nan 0.000 0.421 179 M N 5.968 125.608 119.600 0.067 0.000 2.393 179 M HA 0.618 5.097 4.480 -0.001 0.000 0.299 179 M C -1.776 174.578 176.300 0.089 0.000 1.103 179 M CA -0.130 55.200 55.300 0.050 0.000 0.910 179 M CB 1.746 34.317 32.600 -0.050 0.000 1.659 179 M HN 0.677 nan 8.290 nan 0.000 0.445 180 C N 3.053 122.433 119.300 0.134 0.000 2.529 180 C HA 0.994 5.453 4.460 -0.001 0.000 0.329 180 C C -0.022 175.129 174.990 0.268 0.000 1.194 180 C CA -0.641 58.389 59.018 0.020 0.000 1.779 180 C CB 1.241 28.728 27.740 -0.422 0.000 2.322 180 C HN 0.915 nan 8.230 nan 0.000 0.500 181 A N 1.591 124.505 122.820 0.157 0.000 2.365 181 A HA 0.832 5.152 4.320 -0.001 0.000 0.318 181 A C -1.225 176.409 177.584 0.084 0.000 1.091 181 A CA -0.381 51.891 52.037 0.392 0.000 0.763 181 A CB 0.946 20.262 19.000 0.526 0.000 1.248 181 A HN 0.899 nan 8.150 nan 0.000 0.442 182 W N 1.594 123.060 121.300 0.277 0.000 2.627 182 W HA 0.269 4.929 4.660 -0.000 0.000 0.339 182 W C 0.003 176.573 176.519 0.086 0.000 1.058 182 W CA -0.743 56.718 57.345 0.192 0.000 1.223 182 W CB 1.614 31.158 29.460 0.140 0.000 1.389 182 W HN 0.765 nan 8.180 nan 0.000 0.541 183 N N 4.209 123.056 118.700 0.245 0.000 2.475 183 N HA 0.027 4.766 4.740 -0.001 0.000 0.267 183 N C -1.181 174.279 175.510 -0.083 0.000 1.169 183 N CA -1.148 51.931 53.050 0.049 0.000 0.947 183 N CB 1.471 39.999 38.487 0.068 0.000 1.061 183 N HN 0.056 nan 8.380 nan 0.000 0.466 184 P HA -0.147 nan 4.420 nan 0.000 0.219 184 P C 1.156 178.237 177.300 -0.365 0.000 1.146 184 P CA 0.933 63.638 63.100 -0.659 0.000 0.808 184 P CB 0.360 31.107 31.700 -1.587 0.000 0.779 185 R N 0.252 120.635 120.500 -0.196 0.000 2.127 185 R HA -0.122 4.218 4.340 -0.001 0.000 0.238 185 R C 1.402 177.733 176.300 0.052 0.000 1.134 185 R CA 1.523 57.651 56.100 0.047 0.000 0.975 185 R CB -0.329 30.030 30.300 0.097 0.000 0.865 185 R HN 0.100 nan 8.270 nan 0.000 0.447 186 D N 0.136 120.569 120.400 0.054 0.000 2.317 186 D HA -0.070 4.569 4.640 -0.001 0.000 0.211 186 D C 1.813 178.154 176.300 0.068 0.000 0.966 186 D CA 0.553 54.612 54.000 0.099 0.000 0.876 186 D CB 0.104 41.016 40.800 0.186 0.000 0.927 186 D HN 0.291 nan 8.370 nan 0.000 0.519 187 L N 1.020 122.246 121.223 0.005 0.000 2.056 187 L HA -0.065 4.274 4.340 -0.001 0.000 0.207 187 L C -0.479 176.361 176.870 -0.049 0.000 1.078 187 L CA 1.015 55.818 54.840 -0.062 0.000 0.749 187 L CB -1.495 40.469 42.059 -0.158 0.000 0.901 187 L HN 0.055 nan 8.230 nan 0.000 0.433 188 P HA 0.028 nan 4.420 nan 0.000 0.255 188 P C 1.638 178.943 177.300 0.009 0.000 1.248 188 P CA 0.556 63.647 63.100 -0.015 0.000 0.807 188 P CB 0.317 32.012 31.700 -0.010 0.000 1.150 189 L N -0.922 120.317 121.223 0.026 0.000 2.131 189 L HA 0.141 4.481 4.340 -0.001 0.000 0.206 189 L C 1.491 178.383 176.870 0.037 0.000 1.087 189 L CA 0.956 55.819 54.840 0.038 0.000 0.767 189 L CB -0.117 41.976 42.059 0.056 0.000 0.917 189 L HN 0.078 nan 8.230 nan 0.000 0.441 190 M N -3.071 116.553 119.600 0.040 0.000 2.732 190 M HA 0.559 5.038 4.480 -0.001 0.000 0.272 190 M C -1.307 175.018 176.300 0.041 0.000 1.203 190 M CA -0.892 54.434 55.300 0.043 0.000 0.841 190 M CB 1.661 34.296 32.600 0.059 0.000 1.685 190 M HN -0.244 nan 8.290 nan 0.000 0.492 191 A N 1.751 124.596 122.820 0.041 0.000 2.407 191 A HA 0.559 4.878 4.320 -0.001 0.000 0.248 191 A C 0.356 177.982 177.584 0.072 0.000 1.082 191 A CA -0.078 51.985 52.037 0.044 0.000 0.785 191 A CB 0.112 19.135 19.000 0.039 0.000 1.020 191 A HN 1.829 nan 8.150 nan 0.000 0.489 192 L N 1.332 122.606 121.223 0.085 0.000 3.795 192 L HA -0.094 4.245 4.340 -0.001 0.000 0.489 192 L C -2.032 174.947 176.870 0.181 0.000 1.259 192 L CA 0.506 55.427 54.840 0.135 0.000 0.765 192 L CB -1.358 40.774 42.059 0.121 0.000 1.519 192 L HN 0.669 nan 8.230 nan 0.000 0.842 193 P HA 0.338 nan 4.420 nan 0.000 0.275 193 P C -2.511 175.051 177.300 0.437 0.000 1.228 193 P CA -1.138 62.120 63.100 0.264 0.000 0.786 193 P CB 0.277 32.121 31.700 0.239 0.000 0.927 194 P HA 0.074 nan 4.420 nan 0.000 0.277 194 P C 0.228 177.634 177.300 0.176 0.000 1.240 194 P CA -0.402 62.855 63.100 0.261 0.000 0.798 194 P CB 0.422 32.209 31.700 0.145 0.000 0.979 195 C N 1.349 120.530 119.300 -0.199 0.000 2.705 195 C HA 0.171 4.631 4.460 -0.001 0.000 0.365 195 C C 1.994 176.856 174.990 -0.214 0.000 1.353 195 C CA -0.178 58.371 59.018 -0.781 0.000 2.339 195 C CB -0.906 26.230 27.740 -1.007 0.000 2.576 195 C HN 0.752 nan 8.230 nan 0.000 0.716 196 H N 0.712 119.656 119.070 -0.210 0.000 2.451 196 H HA 0.336 4.892 4.556 -0.001 0.000 0.294 196 H C 0.601 175.946 175.328 0.028 0.000 1.028 196 H CA 1.333 57.378 56.048 -0.005 0.000 1.349 196 H CB 0.303 30.110 29.762 0.076 0.000 1.444 196 H HN 0.966 nan 8.280 nan 0.000 0.538 197 A N 1.173 123.970 122.820 -0.038 0.000 2.449 197 A HA 0.538 4.858 4.320 -0.001 0.000 0.302 197 A C -1.652 175.923 177.584 -0.015 0.000 1.048 197 A CA -0.664 51.368 52.037 -0.009 0.000 0.708 197 A CB 1.810 20.901 19.000 0.151 0.000 1.274 197 A HN 0.303 nan 8.150 nan 0.000 0.410 198 L N 1.871 123.095 121.223 0.001 0.000 2.362 198 L HA 0.726 5.066 4.340 -0.001 0.000 0.275 198 L C -1.098 175.741 176.870 -0.052 0.000 0.998 198 L CA -0.524 54.299 54.840 -0.028 0.000 0.820 198 L CB 1.544 43.570 42.059 -0.055 0.000 1.270 198 L HN 0.870 nan 8.230 nan 0.000 0.415 199 C N 5.065 124.328 119.300 -0.062 0.000 2.319 199 C HA 0.508 4.968 4.460 -0.001 0.000 0.323 199 C C -0.416 174.438 174.990 -0.226 0.000 1.277 199 C CA -0.316 58.593 59.018 -0.181 0.000 1.517 199 C CB 1.157 28.875 27.740 -0.037 0.000 2.206 199 C HN 0.925 nan 8.230 nan 0.000 0.486 200 Q N 4.433 124.056 119.800 -0.296 0.000 2.316 200 Q HA 0.618 4.957 4.340 -0.001 0.000 0.264 200 Q C -1.525 174.274 176.000 -0.336 0.000 0.987 200 Q CA -0.387 55.301 55.803 -0.193 0.000 0.852 200 Q CB 1.132 29.820 28.738 -0.084 0.000 1.287 200 Q HN 0.743 nan 8.270 nan 0.000 0.448 201 F N 2.285 122.283 119.950 0.080 0.000 2.450 201 F HA 0.541 5.068 4.527 -0.000 0.000 0.328 201 F C -0.648 175.252 175.800 0.168 0.000 1.068 201 F CA -0.552 57.515 58.000 0.112 0.000 1.007 201 F CB 1.275 40.318 39.000 0.072 0.000 1.251 201 F HN 0.528 nan 8.300 nan 0.000 0.492 202 Y N 0.443 120.874 120.300 0.217 0.000 2.436 202 Y HA 0.648 5.197 4.550 -0.000 0.000 0.327 202 Y C -2.125 173.832 175.900 0.096 0.000 1.138 202 Y CA -0.969 57.195 58.100 0.107 0.000 1.042 202 Y CB 1.478 39.971 38.460 0.055 0.000 1.302 202 Y HN 0.348 nan 8.280 nan 0.000 0.439 203 V N 6.962 126.667 119.914 -0.347 0.000 2.531 203 V HA 0.795 4.914 4.120 -0.001 0.000 0.301 203 V C -1.204 174.640 176.094 -0.417 0.000 1.034 203 V CA -0.789 61.378 62.300 -0.222 0.000 0.865 203 V CB 1.428 33.178 31.823 -0.121 0.000 0.995 203 V HN 0.660 nan 8.190 nan 0.000 0.424 204 V N 4.352 124.147 119.914 -0.197 0.000 3.048 204 V HA 0.530 4.650 4.120 -0.001 0.000 0.303 204 V C -0.407 175.674 176.094 -0.022 0.000 1.214 204 V CA -0.609 61.611 62.300 -0.133 0.000 0.984 204 V CB 2.364 34.120 31.823 -0.112 0.000 1.054 204 V HN 0.969 nan 8.190 nan 0.000 0.430 205 N N 3.217 121.903 118.700 -0.023 0.000 2.714 205 N HA -0.175 4.565 4.740 -0.001 0.000 0.252 205 N C 0.601 176.108 175.510 -0.004 0.000 1.014 205 N CA 1.388 54.435 53.050 -0.005 0.000 0.735 205 N CB -1.206 37.290 38.487 0.015 0.000 0.924 205 N HN 1.078 nan 8.380 nan 0.000 0.540 206 S N -2.422 113.268 115.700 -0.017 0.000 3.445 206 S HA -0.255 4.215 4.470 -0.001 0.000 0.319 206 S C 0.036 174.633 174.600 -0.006 0.000 1.209 206 S CA 1.387 59.577 58.200 -0.017 0.000 0.934 206 S CB -0.798 62.392 63.200 -0.016 0.000 0.999 206 S HN 0.666 nan 8.310 nan 0.000 0.582 207 E N -0.183 120.024 120.200 0.011 0.000 2.199 207 E HA 0.584 4.934 4.350 -0.001 0.000 0.269 207 E C -0.710 175.931 176.600 0.068 0.000 0.899 207 E CA -0.907 55.514 56.400 0.035 0.000 0.772 207 E CB 1.662 31.397 29.700 0.058 0.000 1.155 207 E HN 0.141 nan 8.360 nan 0.000 0.408 208 L N 2.154 123.421 121.223 0.074 0.000 2.272 208 L HA 0.358 4.697 4.340 -0.001 0.000 0.289 208 L C -0.814 176.177 176.870 0.202 0.000 1.032 208 L CA 0.091 55.012 54.840 0.136 0.000 0.810 208 L CB 1.288 43.402 42.059 0.092 0.000 1.205 208 L HN 0.373 nan 8.230 nan 0.000 0.422 209 S N 3.216 119.091 115.700 0.291 0.000 2.704 209 S HA 0.704 5.173 4.470 -0.001 0.000 0.305 209 S C -1.186 173.583 174.600 0.282 0.000 1.107 209 S CA -0.615 57.738 58.200 0.254 0.000 0.993 209 S CB 1.676 64.978 63.200 0.171 0.000 1.110 209 S HN 0.810 nan 8.310 nan 0.000 0.534 210 C N 1.785 121.185 119.300 0.167 0.000 2.608 210 C HA 0.645 5.104 4.460 -0.001 0.000 0.325 210 C C -1.133 173.815 174.990 -0.071 0.000 1.147 210 C CA -0.366 58.638 59.018 -0.025 0.000 1.359 210 C CB 0.768 28.571 27.740 0.106 0.000 1.912 210 C HN 0.967 nan 8.230 nan 0.000 0.466 211 Q N 3.959 123.633 119.800 -0.210 0.000 2.322 211 Q HA 0.672 5.012 4.340 -0.001 0.000 0.265 211 Q C -1.520 174.349 176.000 -0.218 0.000 0.985 211 Q CA -0.635 55.027 55.803 -0.236 0.000 0.849 211 Q CB 1.653 30.276 28.738 -0.192 0.000 1.274 211 Q HN 0.815 nan 8.270 nan 0.000 0.449 212 L N 5.117 126.210 121.223 -0.218 0.000 2.265 212 L HA 0.404 4.744 4.340 -0.001 0.000 0.289 212 L C -1.876 174.955 176.870 -0.066 0.000 1.033 212 L CA -0.397 54.319 54.840 -0.206 0.000 0.814 212 L CB 0.919 42.803 42.059 -0.292 0.000 1.203 212 L HN 0.679 nan 8.230 nan 0.000 0.423 213 Y N 4.550 124.753 120.300 -0.161 0.000 2.353 213 Y HA 0.505 5.055 4.550 -0.001 0.000 0.340 213 Y C -0.474 175.346 175.900 -0.134 0.000 0.972 213 Y CA -0.218 57.804 58.100 -0.130 0.000 1.157 213 Y CB 0.842 39.218 38.460 -0.140 0.000 1.157 213 Y HN 0.652 nan 8.280 nan 0.000 0.495 214 Q N 5.765 125.264 119.800 -0.501 0.000 2.312 214 Q HA 0.298 4.637 4.340 -0.001 0.000 0.263 214 Q C 0.761 176.421 176.000 -0.565 0.000 0.995 214 Q CA -0.909 54.634 55.803 -0.433 0.000 0.853 214 Q CB 1.827 30.437 28.738 -0.213 0.000 1.300 214 Q HN 0.847 nan 8.270 nan 0.000 0.448 215 R N 0.071 120.355 120.500 -0.361 0.000 2.237 215 R HA -0.016 4.324 4.340 -0.001 0.000 0.219 215 R C 0.250 176.535 176.300 -0.026 0.000 1.080 215 R CA 0.913 56.964 56.100 -0.082 0.000 0.995 215 R CB 0.092 30.420 30.300 0.048 0.000 0.875 215 R HN 0.450 nan 8.270 nan 0.000 0.462 216 S N -1.140 114.531 115.700 -0.048 0.000 2.537 216 S HA 0.648 5.118 4.470 -0.001 0.000 0.270 216 S C -0.713 173.992 174.600 0.175 0.000 1.142 216 S CA -0.450 57.849 58.200 0.166 0.000 0.870 216 S CB 2.197 65.587 63.200 0.316 0.000 1.112 216 S HN 0.282 nan 8.310 nan 0.000 0.466 217 G N 0.778 109.630 108.800 0.087 0.000 2.739 217 G HA2 0.498 4.458 3.960 -0.001 0.000 0.291 217 G HA3 0.498 4.458 3.960 -0.001 0.000 0.291 217 G C -1.666 173.001 174.900 -0.389 0.000 1.478 217 G CA -0.577 44.515 45.100 -0.014 0.000 1.062 217 G HN 0.728 nan 8.290 nan 0.000 0.532 218 D N 3.452 123.745 120.400 -0.177 0.000 2.352 218 D HA 0.100 4.739 4.640 -0.001 0.000 0.245 218 D C 1.558 177.880 176.300 0.037 0.000 1.224 218 D CA -0.507 53.399 54.000 -0.157 0.000 0.879 218 D CB 0.818 41.787 40.800 0.282 0.000 1.057 218 D HN 0.134 nan 8.370 nan 0.000 0.491 219 M N 2.796 122.386 119.600 -0.016 0.000 2.229 219 M HA -0.001 4.479 4.480 -0.001 0.000 0.264 219 M C 1.956 178.436 176.300 0.300 0.000 1.063 219 M CA 0.890 56.276 55.300 0.143 0.000 1.114 219 M CB -0.933 31.684 32.600 0.028 0.000 1.387 219 M HN 0.506 nan 8.290 nan 0.000 0.420 220 G N -0.190 108.789 108.800 0.298 0.000 2.404 220 G HA2 -0.098 3.861 3.960 -0.001 0.000 0.215 220 G HA3 -0.098 3.861 3.960 -0.001 0.000 0.215 220 G C 1.646 176.656 174.900 0.182 0.000 1.174 220 G CA 0.449 45.703 45.100 0.257 0.000 0.780 220 G HN 0.372 nan 8.290 nan 0.000 0.537 221 L N -0.776 120.570 121.223 0.204 0.000 2.519 221 L HA 0.296 4.636 4.340 -0.001 0.000 0.194 221 L C 2.960 179.950 176.870 0.200 0.000 1.072 221 L CA 0.768 55.705 54.840 0.160 0.000 0.845 221 L CB -0.013 42.129 42.059 0.138 0.000 1.138 221 L HN 0.281 nan 8.230 nan 0.000 0.487 222 G N -0.685 108.242 108.800 0.212 0.000 2.396 222 G HA2 -0.131 3.828 3.960 -0.001 0.000 0.214 222 G HA3 -0.131 3.828 3.960 -0.001 0.000 0.214 222 G C 1.497 176.573 174.900 0.293 0.000 1.166 222 G CA 0.723 45.953 45.100 0.216 0.000 0.793 222 G HN 0.110 nan 8.290 nan 0.000 0.533 223 V N 1.962 122.052 119.914 0.293 0.000 2.261 223 V HA -0.096 4.023 4.120 -0.001 0.000 0.246 223 V C 0.323 176.562 176.094 0.242 0.000 1.047 223 V CA 2.240 64.751 62.300 0.351 0.000 1.015 223 V CB -0.899 31.159 31.823 0.393 0.000 0.642 223 V HN 0.265 nan 8.190 nan 0.000 0.446 224 P HA -0.184 nan 4.420 nan 0.000 0.216 224 P C 1.660 178.994 177.300 0.058 0.000 1.150 224 P CA 1.492 64.571 63.100 -0.035 0.000 0.837 224 P CB -0.098 31.557 31.700 -0.075 0.000 0.786 225 F N 0.456 120.427 119.950 0.036 0.000 2.113 225 F HA -0.168 4.358 4.527 -0.001 0.000 0.297 225 F C 1.896 177.693 175.800 -0.005 0.000 1.103 225 F CA 1.476 59.500 58.000 0.040 0.000 1.248 225 F CB -0.505 38.559 39.000 0.107 0.000 0.999 225 F HN -0.164 nan 8.300 nan 0.000 0.475 226 N N 0.900 119.774 118.700 0.290 0.000 2.166 226 N HA -0.166 4.574 4.740 -0.001 0.000 0.186 226 N C 2.019 177.484 175.510 -0.074 0.000 1.019 226 N CA 1.737 54.898 53.050 0.185 0.000 0.856 226 N CB -0.503 38.142 38.487 0.263 0.000 0.993 226 N HN 0.367 nan 8.380 nan 0.000 0.426 227 I N 1.188 121.660 120.570 -0.164 0.000 2.163 227 I HA -0.276 3.894 4.170 -0.001 0.000 0.243 227 I C 2.340 178.110 176.117 -0.577 0.000 1.085 227 I CA 1.282 62.355 61.300 -0.379 0.000 1.347 227 I CB -0.347 37.463 38.000 -0.316 0.000 1.044 227 I HN 0.068 nan 8.210 nan 0.000 0.408 228 A N 0.113 122.699 122.820 -0.389 0.000 1.902 228 A HA -0.187 4.132 4.320 -0.001 0.000 0.217 228 A C 2.490 179.934 177.584 -0.233 0.000 1.181 228 A CA 2.191 54.058 52.037 -0.285 0.000 0.623 228 A CB -0.739 18.184 19.000 -0.129 0.000 0.818 228 A HN 0.410 nan 8.150 nan 0.000 0.443 229 S N -1.298 114.199 115.700 -0.337 0.000 2.356 229 S HA -0.156 4.313 4.470 -0.001 0.000 0.223 229 S C 1.819 176.195 174.600 -0.372 0.000 1.032 229 S CA 1.652 59.630 58.200 -0.370 0.000 1.005 229 S CB -0.572 62.419 63.200 -0.347 0.000 0.867 229 S HN 0.673 nan 8.310 nan 0.000 0.449 230 Y N 1.376 121.437 120.300 -0.400 0.000 2.395 230 Y HA 0.160 4.710 4.550 -0.001 0.000 0.293 230 Y C 2.537 178.147 175.900 -0.484 0.000 1.123 230 Y CA 0.403 58.259 58.100 -0.405 0.000 1.227 230 Y CB -0.475 37.715 38.460 -0.450 0.000 1.012 230 Y HN 0.263 nan 8.280 nan 0.000 0.552 231 A N -0.149 122.317 122.820 -0.590 0.000 1.898 231 A HA -0.173 4.146 4.320 -0.001 0.000 0.216 231 A C 2.110 179.788 177.584 0.157 0.000 1.181 231 A CA 1.517 53.341 52.037 -0.355 0.000 0.620 231 A CB -0.978 17.528 19.000 -0.824 0.000 0.819 231 A HN 0.418 nan 8.150 nan 0.000 0.442 232 L N -0.598 120.740 121.223 0.191 0.000 2.012 232 L HA -0.137 4.203 4.340 -0.001 0.000 0.210 232 L C 2.230 179.127 176.870 0.044 0.000 1.073 232 L CA 2.154 57.093 54.840 0.165 0.000 0.748 232 L CB -0.688 41.344 42.059 -0.044 0.000 0.891 232 L HN 0.344 nan 8.230 nan 0.000 0.431 233 L N -0.904 120.302 121.223 -0.029 0.000 2.042 233 L HA -0.190 4.149 4.340 -0.001 0.000 0.210 233 L C 2.296 179.241 176.870 0.126 0.000 1.076 233 L CA 2.486 57.325 54.840 -0.002 0.000 0.749 233 L CB -1.083 40.960 42.059 -0.026 0.000 0.893 233 L HN 0.363 nan 8.230 nan 0.000 0.432 234 T N -1.620 113.076 114.554 0.237 0.000 2.821 234 T HA -0.175 4.174 4.350 -0.001 0.000 0.267 234 T C 1.683 176.503 174.700 0.200 0.000 1.046 234 T CA 1.604 63.882 62.100 0.297 0.000 1.139 234 T CB -0.450 68.619 68.868 0.335 0.000 0.871 234 T HN 0.312 nan 8.240 nan 0.000 0.454 235 Y N 1.229 121.604 120.300 0.124 0.000 2.165 235 Y HA -0.089 4.461 4.550 -0.001 0.000 0.286 235 Y C 2.493 178.455 175.900 0.103 0.000 1.155 235 Y CA 1.233 59.411 58.100 0.130 0.000 1.164 235 Y CB -0.451 38.101 38.460 0.153 0.000 0.978 235 Y HN 0.175 nan 8.280 nan 0.000 0.513 236 M N -1.263 118.427 119.600 0.149 0.000 2.077 236 M HA -0.219 4.260 4.480 -0.001 0.000 0.261 236 M C 1.842 178.253 176.300 0.186 0.000 1.070 236 M CA 1.276 56.553 55.300 -0.038 0.000 1.125 236 M CB -0.339 32.068 32.600 -0.321 0.000 1.339 236 M HN 0.159 nan 8.290 nan 0.000 0.409 237 I N 0.603 121.220 120.570 0.078 0.000 2.226 237 I HA -0.195 3.975 4.170 -0.001 0.000 0.245 237 I C 2.724 178.859 176.117 0.031 0.000 1.100 237 I CA 1.561 62.860 61.300 -0.002 0.000 1.374 237 I CB -1.830 36.011 38.000 -0.265 0.000 1.057 237 I HN 0.218 nan 8.210 nan 0.000 0.413 238 A N 0.027 122.873 122.820 0.044 0.000 1.902 238 A HA -0.282 4.038 4.320 -0.001 0.000 0.217 238 A C 2.313 179.945 177.584 0.080 0.000 1.181 238 A CA 2.017 54.069 52.037 0.026 0.000 0.623 238 A CB -1.141 17.845 19.000 -0.023 0.000 0.818 238 A HN 0.555 nan 8.150 nan 0.000 0.443 239 H N 0.756 119.880 119.070 0.091 0.000 2.289 239 H HA -0.144 4.411 4.556 -0.001 0.000 0.296 239 H C 1.819 177.216 175.328 0.114 0.000 1.091 239 H CA 2.391 58.525 56.048 0.144 0.000 1.274 239 H CB -0.252 29.690 29.762 0.299 0.000 1.364 239 H HN 0.553 nan 8.280 nan 0.000 0.490 240 I N -0.904 119.837 120.570 0.285 0.000 3.111 240 I HA -0.020 4.150 4.170 -0.001 0.000 0.272 240 I C 1.394 177.525 176.117 0.023 0.000 1.268 240 I CA 1.444 62.831 61.300 0.146 0.000 1.467 240 I CB -0.240 37.869 38.000 0.180 0.000 1.087 240 I HN 0.358 nan 8.210 nan 0.000 0.467 241 T N -2.481 112.076 114.554 0.005 0.000 3.069 241 T HA 0.409 4.758 4.350 -0.001 0.000 0.252 241 T C 1.466 176.138 174.700 -0.047 0.000 1.053 241 T CA 0.285 62.367 62.100 -0.030 0.000 0.964 241 T CB 0.178 69.020 68.868 -0.043 0.000 1.005 241 T HN 0.656 nan 8.240 nan 0.000 0.532 242 G N 1.359 110.120 108.800 -0.066 0.000 2.198 242 G HA2 -0.192 3.768 3.960 -0.001 0.000 0.257 242 G HA3 -0.192 3.768 3.960 -0.001 0.000 0.257 242 G C -0.211 174.654 174.900 -0.058 0.000 1.042 242 G CA 0.328 45.380 45.100 -0.081 0.000 0.791 242 G HN 0.631 nan 8.290 nan 0.000 0.502 243 L N -1.445 119.750 121.223 -0.047 0.000 2.303 243 L HA 0.672 5.011 4.340 -0.001 0.000 0.266 243 L C 0.506 177.351 176.870 -0.041 0.000 1.011 243 L CA -1.249 53.569 54.840 -0.036 0.000 0.818 243 L CB 1.658 43.701 42.059 -0.027 0.000 1.326 243 L HN 0.003 nan 8.230 nan 0.000 0.435 244 K N 1.381 121.758 120.400 -0.038 0.000 2.156 244 K HA 0.380 4.699 4.320 -0.001 0.000 0.271 244 K C -2.464 174.088 176.600 -0.081 0.000 0.995 244 K CA -1.595 54.657 56.287 -0.058 0.000 0.890 244 K CB 1.134 33.615 32.500 -0.032 0.000 1.073 244 K HN 0.173 nan 8.250 nan 0.000 0.454 245 P HA -0.034 nan 4.420 nan 0.000 0.268 245 P C -0.174 177.091 177.300 -0.058 0.000 1.205 245 P CA 0.082 63.065 63.100 -0.195 0.000 0.771 245 P CB 1.104 32.448 31.700 -0.593 0.000 0.858 246 G N 2.230 111.046 108.800 0.026 0.000 2.754 246 G HA2 0.149 4.109 3.960 -0.001 0.000 0.210 246 G HA3 0.149 4.109 3.960 -0.001 0.000 0.210 246 G C -0.552 174.397 174.900 0.081 0.000 2.092 246 G CA 0.037 45.175 45.100 0.065 0.000 0.766 246 G HN 0.390 nan 8.290 nan 0.000 0.745 247 D N -0.461 119.996 120.400 0.095 0.000 2.269 247 D HA 0.460 5.099 4.640 -0.001 0.000 0.244 247 D C -1.578 174.825 176.300 0.173 0.000 0.992 247 D CA -0.340 53.720 54.000 0.099 0.000 0.894 247 D CB 2.636 43.447 40.800 0.017 0.000 1.248 247 D HN 0.050 nan 8.370 nan 0.000 0.468 248 F N 1.903 121.884 119.950 0.052 0.000 2.411 248 F HA 0.471 4.997 4.527 -0.000 0.000 0.352 248 F C -1.063 174.786 175.800 0.081 0.000 1.123 248 F CA -0.851 57.179 58.000 0.049 0.000 1.044 248 F CB 0.498 39.515 39.000 0.029 0.000 1.135 248 F HN 0.107 nan 8.300 nan 0.000 0.461 249 I N 6.442 126.558 120.570 -0.757 0.000 2.362 249 I HA 0.242 4.411 4.170 -0.001 0.000 0.289 249 I C -0.851 174.750 176.117 -0.860 0.000 0.994 249 I CA -0.477 60.454 61.300 -0.615 0.000 1.158 249 I CB 1.158 38.956 38.000 -0.335 0.000 1.315 249 I HN 0.497 nan 8.210 nan 0.000 0.451 250 H N 4.738 123.389 119.070 -0.698 0.000 2.504 250 H HA 0.601 5.157 4.556 -0.001 0.000 0.322 250 H C -1.125 174.049 175.328 -0.256 0.000 1.055 250 H CA -0.626 55.136 56.048 -0.477 0.000 1.231 250 H CB 1.193 30.868 29.762 -0.145 0.000 1.417 250 H HN 0.536 nan 8.280 nan 0.000 0.472 251 T N 6.683 121.146 114.554 -0.152 0.000 2.824 251 T HA 0.475 4.825 4.350 -0.001 0.000 0.282 251 T C -0.170 174.228 174.700 -0.503 0.000 0.993 251 T CA -0.687 61.247 62.100 -0.276 0.000 0.967 251 T CB 0.795 69.592 68.868 -0.119 0.000 0.960 251 T HN 0.379 nan 8.240 nan 0.000 0.441 252 L N 1.797 122.710 121.223 -0.516 0.000 2.342 252 L HA 0.654 4.994 4.340 -0.001 0.000 0.271 252 L C 1.354 177.883 176.870 -0.568 0.000 1.008 252 L CA -0.928 53.577 54.840 -0.560 0.000 0.818 252 L CB 1.781 43.614 42.059 -0.377 0.000 1.296 252 L HN 0.813 nan 8.230 nan 0.000 0.427 253 G N 0.082 108.568 108.800 -0.523 0.000 2.586 253 G HA2 -0.116 3.843 3.960 -0.001 0.000 0.199 253 G HA3 -0.116 3.843 3.960 -0.001 0.000 0.199 253 G C -0.013 174.922 174.900 0.058 0.000 1.614 253 G CA 0.065 45.021 45.100 -0.241 0.000 0.921 253 G HN 0.621 nan 8.290 nan 0.000 0.428 254 D N 1.720 122.299 120.400 0.299 0.000 2.383 254 D HA 0.438 5.078 4.640 -0.001 0.000 0.245 254 D C 0.085 176.537 176.300 0.253 0.000 1.263 254 D CA -0.251 53.946 54.000 0.328 0.000 0.936 254 D CB 0.382 41.332 40.800 0.250 0.000 1.053 254 D HN 0.308 nan 8.370 nan 0.000 0.507 255 A N 4.739 127.634 122.820 0.124 0.000 2.302 255 A HA 0.533 4.853 4.320 -0.001 0.000 0.295 255 A C -0.537 177.073 177.584 0.044 0.000 1.235 255 A CA -0.435 51.603 52.037 0.001 0.000 0.876 255 A CB 0.012 18.981 19.000 -0.052 0.000 1.133 255 A HN 0.806 nan 8.150 nan 0.000 0.533 256 H N -0.479 118.573 119.070 -0.029 0.000 2.961 256 H HA 0.768 5.323 4.556 -0.001 0.000 0.371 256 H C -1.369 173.908 175.328 -0.086 0.000 1.190 256 H CA -1.138 54.853 56.048 -0.095 0.000 1.138 256 H CB 1.073 30.726 29.762 -0.183 0.000 1.816 256 H HN 0.371 nan 8.280 nan 0.000 0.551 257 I N 2.531 123.094 120.570 -0.011 0.000 2.389 257 I HA 0.183 4.353 4.170 -0.001 0.000 0.288 257 I C -0.746 175.328 176.117 -0.072 0.000 0.999 257 I CA -0.881 60.431 61.300 0.020 0.000 1.129 257 I CB 0.979 39.006 38.000 0.045 0.000 1.288 257 I HN 0.548 nan 8.210 nan 0.000 0.444 258 Y N 5.485 125.779 120.300 -0.009 0.000 2.597 258 Y HA 0.019 4.569 4.550 -0.000 0.000 0.336 258 Y C 1.406 177.216 175.900 -0.150 0.000 1.216 258 Y CA 0.195 58.178 58.100 -0.194 0.000 1.463 258 Y CB 0.573 38.697 38.460 -0.560 0.000 1.303 258 Y HN 0.516 nan 8.280 nan 0.000 0.576 259 L N 1.712 122.965 121.223 0.050 0.000 2.079 259 L HA -0.291 4.049 4.340 -0.001 0.000 0.210 259 L C 1.529 178.435 176.870 0.061 0.000 1.081 259 L CA 1.249 56.114 54.840 0.041 0.000 0.752 259 L CB -0.304 41.775 42.059 0.033 0.000 0.896 259 L HN 0.687 nan 8.230 nan 0.000 0.433 260 N N -0.811 117.921 118.700 0.052 0.000 2.550 260 N HA -0.097 4.642 4.740 -0.001 0.000 0.186 260 N C 1.393 177.045 175.510 0.236 0.000 1.110 260 N CA 0.808 53.919 53.050 0.101 0.000 0.912 260 N CB -0.139 38.396 38.487 0.080 0.000 0.968 260 N HN 0.570 nan 8.380 nan 0.000 0.448 261 H N -0.722 118.422 119.070 0.123 0.000 2.575 261 H HA 0.203 4.759 4.556 -0.001 0.000 0.267 261 H C 1.504 176.882 175.328 0.084 0.000 0.966 261 H CA -0.475 55.640 56.048 0.113 0.000 1.165 261 H CB 0.773 30.629 29.762 0.156 0.000 1.433 261 H HN 0.053 nan 8.280 nan 0.000 0.544 262 I N 1.397 122.076 120.570 0.182 0.000 2.118 262 I HA -0.258 3.912 4.170 -0.001 0.000 0.241 262 I C 2.146 178.313 176.117 0.082 0.000 1.070 262 I CA 1.444 62.807 61.300 0.105 0.000 1.327 262 I CB -0.595 37.444 38.000 0.065 0.000 1.034 262 I HN 0.365 nan 8.210 nan 0.000 0.405 263 E N 0.417 120.664 120.200 0.079 0.000 2.051 263 E HA -0.156 4.193 4.350 -0.001 0.000 0.192 263 E C 0.011 176.644 176.600 0.055 0.000 0.991 263 E CA 1.275 57.708 56.400 0.056 0.000 0.799 263 E CB -1.782 27.947 29.700 0.048 0.000 0.748 263 E HN 0.402 nan 8.360 nan 0.000 0.449 264 P HA -0.105 nan 4.420 nan 0.000 0.216 264 P C 1.713 179.045 177.300 0.054 0.000 1.150 264 P CA 0.971 64.103 63.100 0.053 0.000 0.837 264 P CB -0.094 31.636 31.700 0.049 0.000 0.786 265 L N -0.716 120.550 121.223 0.072 0.000 2.093 265 L HA -0.161 4.179 4.340 -0.001 0.000 0.208 265 L C 2.361 179.254 176.870 0.039 0.000 1.085 265 L CA 1.542 56.423 54.840 0.068 0.000 0.755 265 L CB -0.666 41.442 42.059 0.081 0.000 0.904 265 L HN -0.040 nan 8.230 nan 0.000 0.435 266 K N 0.162 120.582 120.400 0.033 0.000 2.097 266 K HA -0.158 4.161 4.320 -0.001 0.000 0.206 266 K C 2.024 178.629 176.600 0.009 0.000 1.049 266 K CA 1.325 57.622 56.287 0.017 0.000 0.933 266 K CB -0.159 32.351 32.500 0.017 0.000 0.717 266 K HN 0.285 nan 8.250 nan 0.000 0.442 267 I N 0.814 121.392 120.570 0.013 0.000 2.286 267 I HA -0.268 3.902 4.170 -0.001 0.000 0.245 267 I C 2.748 178.856 176.117 -0.016 0.000 1.104 267 I CA 1.068 62.369 61.300 0.000 0.000 1.397 267 I CB -0.203 37.801 38.000 0.008 0.000 1.072 267 I HN 0.223 nan 8.210 nan 0.000 0.417 268 Q N 1.249 121.050 119.800 0.001 0.000 2.135 268 Q HA -0.198 4.142 4.340 -0.001 0.000 0.204 268 Q C 2.310 178.294 176.000 -0.027 0.000 0.981 268 Q CA 1.452 57.250 55.803 -0.009 0.000 0.856 268 Q CB -0.058 28.714 28.738 0.056 0.000 0.902 268 Q HN 0.523 nan 8.270 nan 0.000 0.425 269 L N 0.387 121.606 121.223 -0.008 0.000 2.265 269 L HA -0.203 4.137 4.340 -0.001 0.000 0.215 269 L C 2.111 178.958 176.870 -0.037 0.000 1.117 269 L CA 1.051 55.882 54.840 -0.015 0.000 0.782 269 L CB -0.220 41.832 42.059 -0.011 0.000 0.914 269 L HN 0.355 nan 8.230 nan 0.000 0.441 270 Q N -0.277 119.493 119.800 -0.049 0.000 2.451 270 Q HA 0.020 4.359 4.340 -0.001 0.000 0.206 270 Q C 0.215 176.157 176.000 -0.097 0.000 0.947 270 Q CA 0.264 56.034 55.803 -0.055 0.000 0.937 270 Q CB 0.216 28.930 28.738 -0.040 0.000 1.025 270 Q HN 0.468 nan 8.270 nan 0.000 0.511 271 R N 1.150 121.547 120.500 -0.172 0.000 2.349 271 R HA 0.222 4.561 4.340 -0.001 0.000 0.299 271 R C -0.321 175.848 176.300 -0.218 0.000 1.027 271 R CA -0.302 55.589 56.100 -0.349 0.000 0.958 271 R CB 1.081 30.923 30.300 -0.763 0.000 1.047 271 R HN 0.053 nan 8.270 nan 0.000 0.468 272 E N 4.183 124.325 120.200 -0.097 0.000 2.229 272 E HA 0.177 4.526 4.350 -0.001 0.000 0.283 272 E C -2.135 174.476 176.600 0.018 0.000 1.030 272 E CA -2.170 54.219 56.400 -0.019 0.000 0.836 272 E CB 0.917 30.629 29.700 0.021 0.000 1.068 272 E HN 0.221 nan 8.360 nan 0.000 0.401 273 P HA -0.003 nan 4.420 nan 0.000 0.266 273 P C -0.933 176.226 177.300 -0.234 0.000 1.193 273 P CA 0.297 63.203 63.100 -0.324 0.000 0.770 273 P CB 0.552 31.718 31.700 -0.891 0.000 0.836 274 R N 3.142 123.563 120.500 -0.132 0.000 2.720 274 R HA 0.493 4.833 4.340 -0.001 0.000 0.272 274 R C -2.244 174.142 176.300 0.143 0.000 0.991 274 R CA -2.129 53.966 56.100 -0.008 0.000 1.010 274 R CB -0.113 30.176 30.300 -0.019 0.000 1.141 274 R HN 0.314 nan 8.270 nan 0.000 0.494 275 P HA -0.115 nan 4.420 nan 0.000 0.263 275 P C -0.636 176.774 177.300 0.183 0.000 1.175 275 P CA 0.458 63.635 63.100 0.129 0.000 0.761 275 P CB 0.275 32.025 31.700 0.083 0.000 0.794 276 F N 4.835 124.867 119.950 0.136 0.000 2.589 276 F HA 0.078 4.604 4.527 -0.001 0.000 0.352 276 F C -1.028 174.834 175.800 0.104 0.000 1.168 276 F CA -1.393 56.684 58.000 0.128 0.000 1.353 276 F CB -0.969 38.048 39.000 0.028 0.000 1.116 276 F HN 0.325 nan 8.300 nan 0.000 0.608 277 P HA 0.167 nan 4.420 nan 0.000 0.277 277 P C -1.198 176.146 177.300 0.073 0.000 1.276 277 P CA -0.475 62.716 63.100 0.152 0.000 0.788 277 P CB 0.950 32.669 31.700 0.032 0.000 1.114 278 K N -0.493 119.897 120.400 -0.016 0.000 2.208 278 K HA 0.569 4.888 4.320 -0.001 0.000 0.247 278 K C -0.754 175.701 176.600 -0.243 0.000 0.953 278 K CA -0.930 55.328 56.287 -0.048 0.000 0.837 278 K CB 1.099 33.600 32.500 0.002 0.000 1.131 278 K HN 0.237 nan 8.250 nan 0.000 0.431 279 L N 2.402 123.433 121.223 -0.320 0.000 2.325 279 L HA 0.387 4.726 4.340 -0.001 0.000 0.281 279 L C -1.130 175.608 176.870 -0.220 0.000 1.004 279 L CA -0.374 54.135 54.840 -0.552 0.000 0.823 279 L CB 1.042 42.397 42.059 -1.173 0.000 1.236 279 L HN 0.437 nan 8.230 nan 0.000 0.415 280 R N 5.922 126.332 120.500 -0.151 0.000 2.514 280 R HA 0.556 4.895 4.340 -0.001 0.000 0.301 280 R C -0.917 175.347 176.300 -0.060 0.000 0.962 280 R CA -0.633 55.441 56.100 -0.043 0.000 0.882 280 R CB 1.472 31.749 30.300 -0.038 0.000 1.143 280 R HN 0.661 nan 8.270 nan 0.000 0.452 281 I N 4.033 124.578 120.570 -0.042 0.000 2.315 281 I HA 0.164 4.333 4.170 -0.001 0.000 0.291 281 I C 1.290 177.335 176.117 -0.120 0.000 1.006 281 I CA -0.274 60.905 61.300 -0.201 0.000 1.265 281 I CB 1.073 38.938 38.000 -0.225 0.000 1.387 281 I HN 0.392 nan 8.210 nan 0.000 0.475 282 L N 5.814 126.934 121.223 -0.172 0.000 2.591 282 L HA 0.269 4.609 4.340 -0.001 0.000 0.228 282 L C 0.818 177.652 176.870 -0.060 0.000 1.133 282 L CA 0.312 55.100 54.840 -0.088 0.000 0.880 282 L CB -0.248 41.760 42.059 -0.085 0.000 1.033 282 L HN 0.578 nan 8.230 nan 0.000 0.450 283 R N 0.009 120.466 120.500 -0.071 0.000 2.707 283 R HA 0.320 4.660 4.340 -0.001 0.000 0.272 283 R C -0.886 175.435 176.300 0.034 0.000 1.011 283 R CA -0.772 55.304 56.100 -0.039 0.000 0.893 283 R CB 1.642 31.890 30.300 -0.086 0.000 1.233 283 R HN -0.161 nan 8.270 nan 0.000 0.464 284 K N 2.142 122.582 120.400 0.067 0.000 2.349 284 K HA 0.228 4.547 4.320 -0.001 0.000 0.289 284 K C -0.910 175.735 176.600 0.076 0.000 1.064 284 K CA -0.149 56.229 56.287 0.153 0.000 0.947 284 K CB 1.204 33.734 32.500 0.050 0.000 1.007 284 K HN 0.219 nan 8.250 nan 0.000 0.478 285 V N 3.776 123.792 119.914 0.170 0.000 2.459 285 V HA 0.119 4.239 4.120 -0.001 0.000 0.295 285 V C 0.705 176.731 176.094 -0.114 0.000 1.029 285 V CA -0.527 61.646 62.300 -0.211 0.000 0.874 285 V CB 1.563 32.858 31.823 -0.880 0.000 0.985 285 V HN 0.796 nan 8.190 nan 0.000 0.438 286 E N 2.431 122.539 120.200 -0.152 0.000 2.251 286 E HA 0.163 4.513 4.350 -0.001 0.000 0.194 286 E C -0.003 176.545 176.600 -0.086 0.000 0.964 286 E CA 0.307 56.655 56.400 -0.087 0.000 0.868 286 E CB 0.605 30.265 29.700 -0.067 0.000 0.828 286 E HN 0.518 nan 8.360 nan 0.000 0.481 287 K N 0.416 120.735 120.400 -0.134 0.000 2.318 287 K HA 0.239 4.559 4.320 -0.001 0.000 0.249 287 K C 0.257 176.808 176.600 -0.081 0.000 0.942 287 K CA -0.472 55.771 56.287 -0.074 0.000 0.808 287 K CB 2.212 34.685 32.500 -0.046 0.000 1.189 287 K HN -0.148 nan 8.250 nan 0.000 0.428 288 I N 1.876 122.476 120.570 0.051 0.000 2.264 288 I HA -0.260 3.909 4.170 -0.001 0.000 0.248 288 I C 1.004 177.251 176.117 0.218 0.000 1.111 288 I CA 1.870 63.297 61.300 0.212 0.000 1.382 288 I CB 0.026 38.136 38.000 0.183 0.000 1.060 288 I HN 0.670 nan 8.210 nan 0.000 0.418 289 D N 0.264 120.729 120.400 0.108 0.000 2.350 289 D HA -0.126 4.514 4.640 -0.001 0.000 0.216 289 D C 1.072 177.421 176.300 0.080 0.000 0.968 289 D CA 0.796 54.860 54.000 0.107 0.000 0.894 289 D CB -0.122 40.722 40.800 0.074 0.000 0.909 289 D HN 0.466 nan 8.370 nan 0.000 0.520 290 D N -0.227 120.168 120.400 -0.007 0.000 2.354 290 D HA -0.003 4.637 4.640 -0.001 0.000 0.209 290 D C 0.455 176.721 176.300 -0.057 0.000 1.015 290 D CA -0.053 53.905 54.000 -0.070 0.000 0.867 290 D CB -0.005 40.697 40.800 -0.165 0.000 0.933 290 D HN 0.092 nan 8.370 nan 0.000 0.520 291 F N 1.817 121.809 119.950 0.070 0.000 2.572 291 F HA 0.122 4.649 4.527 -0.001 0.000 0.370 291 F C 1.219 177.098 175.800 0.132 0.000 1.103 291 F CA 0.316 58.379 58.000 0.105 0.000 1.286 291 F CB 0.529 39.670 39.000 0.235 0.000 1.105 291 F HN -0.455 nan 8.300 nan 0.000 0.583 292 K N 1.372 121.976 120.400 0.341 0.000 2.340 292 K HA 0.642 4.962 4.320 -0.001 0.000 0.244 292 K C 0.576 177.367 176.600 0.318 0.000 0.973 292 K CA -0.665 55.767 56.287 0.242 0.000 0.828 292 K CB 1.765 34.342 32.500 0.128 0.000 1.226 292 K HN 0.517 nan 8.250 nan 0.000 0.437 293 A N 1.324 124.265 122.820 0.202 0.000 1.978 293 A HA -0.200 4.119 4.320 -0.001 0.000 0.220 293 A C 1.385 179.109 177.584 0.234 0.000 1.170 293 A CA 1.780 53.922 52.037 0.176 0.000 0.636 293 A CB -0.544 18.465 19.000 0.014 0.000 0.810 293 A HN 0.826 nan 8.150 nan 0.000 0.448 294 E N 0.615 120.899 120.200 0.140 0.000 2.409 294 E HA -0.083 4.266 4.350 -0.001 0.000 0.198 294 E C 0.784 177.407 176.600 0.038 0.000 1.024 294 E CA 0.919 57.370 56.400 0.084 0.000 0.861 294 E CB -0.154 29.573 29.700 0.045 0.000 0.788 294 E HN 0.545 nan 8.360 nan 0.000 0.521 295 D N -0.319 120.078 120.400 -0.006 0.000 2.363 295 D HA -0.022 4.618 4.640 -0.001 0.000 0.220 295 D C -0.349 175.646 176.300 -0.509 0.000 0.994 295 D CA 0.580 54.409 54.000 -0.284 0.000 0.890 295 D CB 0.082 40.638 40.800 -0.405 0.000 0.906 295 D HN 0.148 nan 8.370 nan 0.000 0.530 296 F N 0.367 120.320 119.950 0.005 0.000 2.495 296 F HA 0.389 4.916 4.527 -0.001 0.000 0.327 296 F C 0.375 176.167 175.800 -0.014 0.000 1.103 296 F CA -0.977 57.012 58.000 -0.018 0.000 0.949 296 F CB 1.842 40.853 39.000 0.018 0.000 1.142 296 F HN -0.410 nan 8.300 nan 0.000 0.457 297 Q N 3.527 123.370 119.800 0.070 0.000 2.274 297 Q HA 0.435 4.775 4.340 -0.001 0.000 0.268 297 Q C -1.629 174.256 176.000 -0.192 0.000 1.015 297 Q CA -0.597 55.189 55.803 -0.028 0.000 0.775 297 Q CB 1.554 30.272 28.738 -0.034 0.000 1.256 297 Q HN 0.547 nan 8.270 nan 0.000 0.442 298 I N 3.440 123.825 120.570 -0.310 0.000 2.395 298 I HA 0.241 4.411 4.170 -0.001 0.000 0.289 298 I C -0.044 175.935 176.117 -0.230 0.000 1.023 298 I CA 0.175 61.182 61.300 -0.489 0.000 1.350 298 I CB 1.243 38.737 38.000 -0.843 0.000 1.409 298 I HN 0.752 nan 8.210 nan 0.000 0.507 299 E N 3.150 123.243 120.200 -0.178 0.000 2.222 299 E HA 0.502 4.851 4.350 -0.001 0.000 0.267 299 E C 0.408 177.001 176.600 -0.011 0.000 0.884 299 E CA -0.559 55.801 56.400 -0.067 0.000 0.764 299 E CB 1.828 31.499 29.700 -0.049 0.000 1.169 299 E HN 0.813 nan 8.360 nan 0.000 0.413 300 G N 2.167 110.982 108.800 0.026 0.000 2.221 300 G HA2 -0.312 3.648 3.960 -0.001 0.000 0.265 300 G HA3 -0.312 3.648 3.960 -0.001 0.000 0.265 300 G C -0.592 174.386 174.900 0.129 0.000 1.041 300 G CA 0.202 45.337 45.100 0.059 0.000 0.807 300 G HN 0.454 nan 8.290 nan 0.000 0.502 301 Y N 1.422 121.698 120.300 -0.039 0.000 2.404 301 Y HA 0.502 5.052 4.550 -0.001 0.000 0.344 301 Y C 0.179 176.072 175.900 -0.011 0.000 0.995 301 Y CA -1.706 56.380 58.100 -0.024 0.000 1.201 301 Y CB 0.588 39.005 38.460 -0.071 0.000 1.151 301 Y HN 0.161 nan 8.280 nan 0.000 0.517 302 N N 8.726 127.295 118.700 -0.220 0.000 2.813 302 N HA 0.203 4.942 4.740 -0.001 0.000 0.282 302 N C -3.010 172.272 175.510 -0.380 0.000 1.748 302 N CA -1.085 51.803 53.050 -0.269 0.000 0.860 302 N CB 1.237 39.647 38.487 -0.128 0.000 1.204 302 N HN 0.417 nan 8.380 nan 0.000 0.490 303 P HA 0.216 nan 4.420 nan 0.000 0.276 303 P C -0.037 177.113 177.300 -0.250 0.000 1.252 303 P CA -0.045 62.803 63.100 -0.421 0.000 0.802 303 P CB 1.137 32.502 31.700 -0.559 0.000 1.035 304 H N 0.234 119.238 119.070 -0.109 0.000 2.730 304 H HA 0.206 4.761 4.556 -0.001 0.000 0.376 304 H C -1.618 173.679 175.328 -0.051 0.000 1.299 304 H CA -0.374 55.636 56.048 -0.063 0.000 1.447 304 H CB -1.099 28.644 29.762 -0.030 0.000 1.493 304 H HN 0.342 nan 8.280 nan 0.000 0.619 305 P HA -0.020 nan 4.420 nan 0.000 0.270 305 P C -0.442 176.894 177.300 0.059 0.000 1.223 305 P CA -0.027 63.103 63.100 0.050 0.000 0.785 305 P CB 0.351 32.078 31.700 0.045 0.000 0.923 306 T N 2.255 116.834 114.554 0.043 0.000 2.933 306 T HA 0.099 4.449 4.350 -0.001 0.000 0.306 306 T C 0.514 175.240 174.700 0.043 0.000 1.045 306 T CA 0.626 62.755 62.100 0.048 0.000 1.143 306 T CB -0.457 68.428 68.868 0.028 0.000 1.003 306 T HN 0.179 nan 8.240 nan 0.000 0.540 307 I N 3.646 124.246 120.570 0.049 0.000 2.362 307 I HA 0.271 4.441 4.170 -0.001 0.000 0.289 307 I C 0.153 176.284 176.117 0.024 0.000 0.994 307 I CA -1.158 60.164 61.300 0.036 0.000 1.158 307 I CB 1.347 39.371 38.000 0.040 0.000 1.315 307 I HN 0.235 nan 8.210 nan 0.000 0.451 308 K N 7.673 128.082 120.400 0.015 0.000 2.349 308 K HA 0.505 4.824 4.320 -0.001 0.000 0.288 308 K C -0.426 176.165 176.600 -0.015 0.000 1.058 308 K CA 0.140 56.431 56.287 0.007 0.000 0.953 308 K CB 1.030 33.537 32.500 0.011 0.000 0.997 308 K HN 0.591 nan 8.250 nan 0.000 0.477 309 M N 0.000 119.568 119.600 -0.053 0.000 2.572 309 M HA 0.000 4.480 4.480 -0.001 0.000 0.227 309 M CA 0.000 55.209 55.300 -0.153 0.000 0.988 309 M CB 0.000 32.298 32.600 -0.502 0.000 1.302 309 M HN 0.000 nan 8.290 nan 0.000 0.411