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 3o4l_1_D DATA FIRST_RESID 7 DATA SEQUENCE QSLFLSVREG DSSVINcTYT DSSSTYLYWY KQEPGAGLQL LTYIFSNMDM DATA SEQUENCE KQDQRKTVLL NKKDKHLSLR IADTQTGDSA IYFcAEDNNA RLMFGDGTQL DATA SEQUENCE VVKPNIQNPD PAVYQLRDSK SSDKSVcLFT DFDSQTNVSQ SKDSDVYITD DATA SEQUENCE KCVLDMRSMD FKSNSAVAWS NKSDFAcANA FNNSIIPEDT FFPSP 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 7 Q HA 0.000 nan 4.340 nan 0.000 0.214 7 Q C 0.000 176.063 176.000 0.105 0.000 1.003 7 Q CA 0.000 55.862 55.803 0.099 0.000 1.022 7 Q CB 0.000 28.784 28.738 0.076 0.000 1.108 8 S N 1.680 117.436 115.700 0.093 0.000 2.973 8 S HA 0.149 4.619 4.470 -0.000 0.000 0.357 8 S C -0.709 173.964 174.600 0.122 0.000 1.159 8 S CA 0.136 58.398 58.200 0.104 0.000 1.423 8 S CB -0.828 62.419 63.200 0.080 0.000 1.115 8 S HN 0.319 nan 8.310 nan 0.000 0.563 9 L N 6.947 128.254 121.223 0.141 0.000 2.446 9 L HA 0.570 4.910 4.340 -0.000 0.000 0.268 9 L C -1.266 175.710 176.870 0.176 0.000 0.975 9 L CA -0.522 54.404 54.840 0.143 0.000 0.848 9 L CB 1.414 43.538 42.059 0.109 0.000 1.225 9 L HN 0.787 nan 8.230 nan 0.000 0.410 10 F N 6.455 126.426 119.950 0.035 0.000 2.507 10 F HA 0.657 5.184 4.527 -0.000 0.000 0.325 10 F C -1.445 174.371 175.800 0.026 0.000 1.116 10 F CA -0.805 57.214 58.000 0.031 0.000 0.930 10 F CB 1.748 40.767 39.000 0.031 0.000 1.146 10 F HN 0.340 nan 8.300 nan 0.000 0.447 11 L N 5.841 126.700 121.223 -0.607 0.000 2.404 11 L HA 0.506 4.846 4.340 -0.000 0.000 0.272 11 L C -1.207 175.360 176.870 -0.504 0.000 0.980 11 L CA -0.244 54.382 54.840 -0.357 0.000 0.836 11 L CB 1.504 43.447 42.059 -0.193 0.000 1.238 11 L HN 0.551 nan 8.230 nan 0.000 0.408 12 S N 4.347 119.911 115.700 -0.228 0.000 2.480 12 S HA 0.904 5.374 4.470 -0.000 0.000 0.286 12 S C -0.810 173.758 174.600 -0.052 0.000 1.180 12 S CA -0.324 57.819 58.200 -0.096 0.000 1.075 12 S CB 0.777 64.071 63.200 0.157 0.000 0.996 12 S HN 0.539 nan 8.310 nan 0.000 0.487 13 V N 5.087 124.965 119.914 -0.060 0.000 3.049 13 V HA 0.537 4.657 4.120 -0.000 0.000 0.309 13 V C -0.230 175.845 176.094 -0.031 0.000 1.148 13 V CA -1.111 61.161 62.300 -0.047 0.000 0.990 13 V CB 2.223 34.001 31.823 -0.075 0.000 1.039 13 V HN 0.887 nan 8.190 nan 0.000 0.430 14 R N 1.184 121.670 120.500 -0.025 0.000 2.531 14 R HA 0.337 4.677 4.340 -0.000 0.000 0.273 14 R C 0.142 176.423 176.300 -0.032 0.000 1.070 14 R CA -0.513 55.575 56.100 -0.021 0.000 1.112 14 R CB 0.966 31.257 30.300 -0.015 0.000 1.049 14 R HN 0.806 nan 8.270 nan 0.000 0.508 15 E N 0.578 120.759 120.200 -0.033 0.000 2.414 15 E HA 0.018 4.368 4.350 -0.000 0.000 0.263 15 E C 0.561 177.140 176.600 -0.036 0.000 1.000 15 E CA 0.952 57.330 56.400 -0.037 0.000 0.914 15 E CB 0.390 30.066 29.700 -0.040 0.000 0.948 15 E HN 0.755 nan 8.360 nan 0.000 0.444 16 G N 3.986 112.763 108.800 -0.039 0.000 2.241 16 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.244 16 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.244 16 G C -0.056 174.820 174.900 -0.039 0.000 0.998 16 G CA 0.229 45.307 45.100 -0.037 0.000 0.621 16 G HN 0.643 nan 8.290 nan 0.000 0.519 17 D N 0.937 121.312 120.400 -0.042 0.000 2.329 17 D HA 0.606 5.246 4.640 -0.000 0.000 0.246 17 D C 0.585 176.850 176.300 -0.059 0.000 1.111 17 D CA 0.208 54.181 54.000 -0.044 0.000 0.941 17 D CB 1.269 42.045 40.800 -0.039 0.000 1.169 17 D HN 0.171 nan 8.370 nan 0.000 0.441 18 S N 0.065 115.729 115.700 -0.060 0.000 2.610 18 S HA 0.531 5.001 4.470 -0.000 0.000 0.273 18 S C -0.047 174.500 174.600 -0.089 0.000 1.274 18 S CA -0.584 57.570 58.200 -0.077 0.000 1.023 18 S CB 1.327 64.487 63.200 -0.068 0.000 0.962 18 S HN 0.346 nan 8.310 nan 0.000 0.523 19 S N 0.754 116.381 115.700 -0.122 0.000 2.564 19 S HA 0.708 5.178 4.470 -0.000 0.000 0.274 19 S C -1.299 173.196 174.600 -0.175 0.000 1.124 19 S CA -0.717 57.399 58.200 -0.140 0.000 0.869 19 S CB 1.145 64.247 63.200 -0.164 0.000 1.105 19 S HN 0.804 nan 8.310 nan 0.000 0.472 20 V N 1.685 121.507 119.914 -0.153 0.000 2.588 20 V HA 0.811 4.931 4.120 -0.000 0.000 0.304 20 V C -1.327 174.673 176.094 -0.157 0.000 1.042 20 V CA -0.757 61.446 62.300 -0.162 0.000 0.877 20 V CB 1.080 32.854 31.823 -0.081 0.000 0.996 20 V HN 0.681 nan 8.190 nan 0.000 0.425 21 I N 4.283 124.713 120.570 -0.234 0.000 2.441 21 I HA 0.517 4.687 4.170 -0.000 0.000 0.295 21 I C 0.224 176.363 176.117 0.036 0.000 0.994 21 I CA -0.231 60.980 61.300 -0.148 0.000 1.144 21 I CB 1.692 39.510 38.000 -0.303 0.000 1.314 21 I HN 0.771 nan 8.210 nan 0.000 0.445 22 N N 3.712 122.506 118.700 0.157 0.000 2.443 22 N HA 0.789 5.529 4.740 -0.000 0.000 0.293 22 N C -1.453 174.213 175.510 0.260 0.000 1.159 22 N CA -0.632 52.533 53.050 0.192 0.000 0.904 22 N CB 2.074 40.679 38.487 0.196 0.000 1.214 22 N HN 0.532 nan 8.380 nan 0.000 0.513 23 c N 0.820 119.494 118.600 0.123 0.000 3.181 23 c HA 0.415 4.985 4.570 -0.000 0.000 0.362 23 c C -1.306 172.785 174.090 0.002 0.000 1.125 23 c CA -0.278 56.095 56.329 0.072 0.000 1.265 23 c CB 0.975 43.445 42.510 -0.066 0.000 1.632 23 c HN 0.696 nan 8.230 nan 0.000 0.525 24 T N 5.019 119.603 114.554 0.050 0.000 2.792 24 T HA 0.584 4.934 4.350 -0.000 0.000 0.280 24 T C -0.695 174.038 174.700 0.054 0.000 0.990 24 T CA -0.124 61.989 62.100 0.022 0.000 0.960 24 T CB 0.700 69.585 68.868 0.029 0.000 0.939 24 T HN 0.656 nan 8.240 nan 0.000 0.439 25 Y N 0.160 120.449 120.300 -0.018 0.000 2.496 25 Y HA 0.692 5.242 4.550 -0.000 0.000 0.325 25 Y C 1.687 177.589 175.900 0.003 0.000 1.271 25 Y CA -0.973 57.115 58.100 -0.020 0.000 1.368 25 Y CB 0.079 38.511 38.460 -0.048 0.000 1.415 25 Y HN 0.502 nan 8.280 nan 0.000 0.527 26 T N -1.365 113.286 114.554 0.162 0.000 2.925 26 T HA 0.021 4.371 4.350 -0.000 0.000 0.245 26 T C -0.238 174.494 174.700 0.052 0.000 1.025 26 T CA 0.922 63.059 62.100 0.060 0.000 1.149 26 T CB -0.407 68.504 68.868 0.070 0.000 0.866 26 T HN 0.714 nan 8.240 nan 0.000 0.437 27 D N 0.276 120.772 120.400 0.159 0.000 2.256 27 D HA 0.429 5.069 4.640 -0.000 0.000 0.240 27 D C 0.866 177.289 176.300 0.206 0.000 1.062 27 D CA -0.171 53.903 54.000 0.123 0.000 0.832 27 D CB 1.923 42.776 40.800 0.089 0.000 1.135 27 D HN 0.079 nan 8.370 nan 0.000 0.484 28 S N 1.611 117.379 115.700 0.113 0.000 2.419 28 S HA -0.170 4.300 4.470 -0.000 0.000 0.233 28 S C 1.843 176.512 174.600 0.115 0.000 1.016 28 S CA 1.093 59.374 58.200 0.137 0.000 0.974 28 S CB -0.047 63.182 63.200 0.049 0.000 0.786 28 S HN 0.600 nan 8.310 nan 0.000 0.492 29 S N 1.467 117.206 115.700 0.064 0.000 2.419 29 S HA -0.012 4.458 4.470 -0.000 0.000 0.233 29 S C 0.735 175.321 174.600 -0.022 0.000 1.016 29 S CA 0.274 58.483 58.200 0.015 0.000 0.974 29 S CB -0.424 62.779 63.200 0.005 0.000 0.786 29 S HN 0.410 nan 8.310 nan 0.000 0.492 30 S N 2.148 117.850 115.700 0.003 0.000 2.737 30 S HA -0.002 4.468 4.470 -0.000 0.000 0.315 30 S C 1.064 175.555 174.600 -0.182 0.000 1.236 30 S CA 0.239 58.389 58.200 -0.084 0.000 1.093 30 S CB 0.780 63.923 63.200 -0.095 0.000 0.832 30 S HN 0.571 nan 8.310 nan 0.000 0.507 31 T N 2.572 116.917 114.554 -0.348 0.000 2.978 31 T HA 0.035 4.385 4.350 -0.000 0.000 0.262 31 T C -0.078 174.330 174.700 -0.486 0.000 1.063 31 T CA 1.095 62.873 62.100 -0.538 0.000 1.140 31 T CB -0.095 68.171 68.868 -1.005 0.000 0.886 31 T HN 0.568 nan 8.240 nan 0.000 0.470 32 Y N 1.072 121.354 120.300 -0.029 0.000 2.328 32 Y HA 0.650 5.200 4.550 -0.000 0.000 0.337 32 Y C -0.199 175.470 175.900 -0.385 0.000 0.966 32 Y CA -1.667 56.362 58.100 -0.118 0.000 1.136 32 Y CB 0.606 39.061 38.460 -0.009 0.000 1.170 32 Y HN -0.037 nan 8.280 nan 0.000 0.470 33 L N 4.169 125.115 121.223 -0.461 0.000 2.341 33 L HA 0.676 5.016 4.340 -0.000 0.000 0.267 33 L C -1.223 175.235 176.870 -0.687 0.000 1.009 33 L CA -1.121 53.413 54.840 -0.511 0.000 0.819 33 L CB 2.042 43.839 42.059 -0.437 0.000 1.323 33 L HN 0.560 nan 8.230 nan 0.000 0.425 34 Y N -0.922 119.303 120.300 -0.125 0.000 2.588 34 Y HA 0.410 4.959 4.550 -0.000 0.000 0.343 34 Y C -1.219 174.609 175.900 -0.119 0.000 1.065 34 Y CA -0.735 57.328 58.100 -0.061 0.000 1.038 34 Y CB 1.867 40.310 38.460 -0.029 0.000 1.297 34 Y HN 0.416 nan 8.280 nan 0.000 0.467 35 W N 1.537 122.921 121.300 0.140 0.000 2.532 35 W HA 0.612 5.272 4.660 -0.000 0.000 0.321 35 W C -1.421 175.161 176.519 0.105 0.000 1.037 35 W CA -0.553 56.895 57.345 0.172 0.000 1.220 35 W CB 1.171 30.699 29.460 0.114 0.000 1.361 35 W HN 0.367 nan 8.180 nan 0.000 0.468 36 Y N 2.353 123.006 120.300 0.588 0.000 2.446 36 Y HA 0.443 4.993 4.550 -0.000 0.000 0.338 36 Y C 0.058 176.198 175.900 0.400 0.000 1.055 36 Y CA -1.179 57.196 58.100 0.458 0.000 1.101 36 Y CB 2.056 40.800 38.460 0.474 0.000 1.221 36 Y HN 0.167 nan 8.280 nan 0.000 0.460 37 K N 2.555 123.165 120.400 0.350 0.000 2.345 37 K HA 0.393 4.713 4.320 -0.000 0.000 0.255 37 K C -1.525 175.092 176.600 0.028 0.000 0.934 37 K CA -0.720 55.543 56.287 -0.041 0.000 0.801 37 K CB 1.535 33.970 32.500 -0.110 0.000 1.137 37 K HN 0.781 nan 8.250 nan 0.000 0.424 38 Q N 3.368 123.129 119.800 -0.064 0.000 2.321 38 Q HA 0.256 4.596 4.340 -0.000 0.000 0.270 38 Q C -1.398 174.577 176.000 -0.041 0.000 1.032 38 Q CA -0.557 55.262 55.803 0.026 0.000 0.784 38 Q CB 1.768 30.610 28.738 0.175 0.000 1.264 38 Q HN 0.640 nan 8.270 nan 0.000 0.448 39 E N 3.561 123.750 120.200 -0.018 0.000 2.263 39 E HA 0.461 4.811 4.350 -0.000 0.000 0.264 39 E C -2.473 174.128 176.600 0.001 0.000 0.923 39 E CA -2.303 54.085 56.400 -0.019 0.000 0.802 39 E CB 1.795 31.483 29.700 -0.021 0.000 1.228 39 E HN 0.486 nan 8.360 nan 0.000 0.417 40 P HA -0.029 nan 4.420 nan 0.000 0.263 40 P C 0.625 177.929 177.300 0.007 0.000 1.195 40 P CA 0.711 63.817 63.100 0.011 0.000 0.762 40 P CB 0.516 32.225 31.700 0.016 0.000 0.799 41 G N 2.859 111.663 108.800 0.006 0.000 2.212 41 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.266 41 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.266 41 G C 0.909 175.811 174.900 0.003 0.000 0.978 41 G CA 0.599 45.701 45.100 0.003 0.000 0.632 41 G HN 0.745 nan 8.290 nan 0.000 0.537 42 A N -0.617 122.206 122.820 0.005 0.000 1.884 42 A HA 0.703 5.023 4.320 -0.000 0.000 0.212 42 A C 2.213 179.802 177.584 0.008 0.000 1.265 42 A CA 2.284 54.326 52.037 0.008 0.000 0.626 42 A CB -0.242 18.765 19.000 0.010 0.000 0.943 42 A HN 2.606 nan 8.150 nan 0.000 0.466 43 G N -1.931 106.874 108.800 0.008 0.000 2.409 43 G HA2 0.050 4.010 3.960 -0.000 0.000 0.421 43 G HA3 0.050 4.010 3.960 -0.000 0.000 0.421 43 G C -0.696 174.220 174.900 0.027 0.000 1.259 43 G CA -0.468 44.632 45.100 0.000 0.000 1.011 43 G HN 0.677 nan 8.290 nan 0.000 0.497 44 L N 0.975 122.210 121.223 0.019 0.000 2.360 44 L HA 0.429 4.769 4.340 -0.000 0.000 0.276 44 L C 0.656 177.660 176.870 0.223 0.000 1.121 44 L CA 0.001 54.905 54.840 0.106 0.000 0.845 44 L CB 0.950 42.986 42.059 -0.039 0.000 1.143 44 L HN 0.550 nan 8.230 nan 0.000 0.452 45 Q N 3.411 123.382 119.800 0.286 0.000 2.331 45 Q HA 0.394 4.734 4.340 -0.000 0.000 0.267 45 Q C -0.947 175.200 176.000 0.244 0.000 1.006 45 Q CA -0.962 54.979 55.803 0.229 0.000 0.818 45 Q CB 2.851 31.660 28.738 0.118 0.000 1.276 45 Q HN 0.380 nan 8.270 nan 0.000 0.450 46 L N 4.503 125.786 121.223 0.100 0.000 2.410 46 L HA 0.126 4.466 4.340 -0.000 0.000 0.273 46 L C -0.024 176.815 176.870 -0.052 0.000 1.144 46 L CA 0.582 55.264 54.840 -0.264 0.000 0.863 46 L CB 0.382 42.288 42.059 -0.256 0.000 1.140 46 L HN 0.817 nan 8.230 nan 0.000 0.463 47 L N 1.908 123.125 121.223 -0.011 0.000 2.717 47 L HA 0.510 4.850 4.340 -0.000 0.000 0.239 47 L C 0.219 177.128 176.870 0.065 0.000 1.086 47 L CA 0.335 55.213 54.840 0.063 0.000 0.897 47 L CB 0.098 42.224 42.059 0.112 0.000 1.214 47 L HN 0.679 nan 8.230 nan 0.000 0.508 48 T N -1.893 112.723 114.554 0.103 0.000 2.786 48 T HA 0.531 4.881 4.350 -0.000 0.000 0.316 48 T C -1.330 173.467 174.700 0.162 0.000 1.503 48 T CA -0.502 61.639 62.100 0.068 0.000 1.019 48 T CB 1.728 70.602 68.868 0.010 0.000 1.415 48 T HN 0.305 nan 8.240 nan 0.000 0.496 49 Y N -0.092 120.174 120.300 -0.057 0.000 2.588 49 Y HA 0.919 5.469 4.550 -0.000 0.000 0.343 49 Y C -1.389 174.287 175.900 -0.373 0.000 1.065 49 Y CA -1.739 56.220 58.100 -0.235 0.000 1.038 49 Y CB 1.641 39.937 38.460 -0.274 0.000 1.297 49 Y HN 1.015 nan 8.280 nan 0.000 0.467 50 I N 2.020 122.375 120.570 -0.359 0.000 2.841 50 I HA 0.501 4.671 4.170 -0.000 0.000 0.298 50 I C -1.942 173.958 176.117 -0.362 0.000 1.304 50 I CA -0.926 60.120 61.300 -0.423 0.000 1.019 50 I CB 1.715 39.595 38.000 -0.200 0.000 1.282 50 I HN 0.614 nan 8.210 nan 0.000 0.432 51 F N 3.647 123.610 119.950 0.021 0.000 2.399 51 F HA 0.300 4.827 4.527 0.000 0.000 0.328 51 F C 1.638 177.412 175.800 -0.044 0.000 1.084 51 F CA -0.475 57.524 58.000 -0.002 0.000 1.053 51 F CB 1.606 40.641 39.000 0.059 0.000 1.209 51 F HN 0.522 nan 8.300 nan 0.000 0.502 52 S N 0.155 115.925 115.700 0.116 0.000 2.465 52 S HA -0.243 4.227 4.470 -0.000 0.000 0.241 52 S C 0.838 175.477 174.600 0.064 0.000 1.000 52 S CA 1.358 59.585 58.200 0.044 0.000 0.964 52 S CB -1.143 62.048 63.200 -0.015 0.000 0.763 52 S HN 0.827 nan 8.310 nan 0.000 0.512 53 N N -0.235 118.516 118.700 0.084 0.000 2.295 53 N HA 0.281 5.021 4.740 -0.000 0.000 0.221 53 N C -0.026 175.534 175.510 0.084 0.000 1.129 53 N CA -0.376 52.714 53.050 0.067 0.000 0.836 53 N CB 0.040 38.553 38.487 0.043 0.000 1.040 53 N HN 0.372 nan 8.380 nan 0.000 0.494 54 M N -0.267 119.390 119.600 0.095 0.000 2.716 54 M HA 0.287 4.767 4.480 -0.000 0.000 0.307 54 M C -0.314 176.018 176.300 0.054 0.000 1.223 54 M CA -0.754 54.590 55.300 0.074 0.000 0.871 54 M CB 1.976 34.620 32.600 0.074 0.000 1.739 54 M HN -0.088 nan 8.290 nan 0.000 0.475 55 D N 0.711 121.136 120.400 0.040 0.000 2.473 55 D HA 0.283 4.923 4.640 -0.000 0.000 0.230 55 D C -0.284 176.035 176.300 0.032 0.000 1.097 55 D CA 0.590 54.615 54.000 0.042 0.000 0.861 55 D CB 1.177 42.000 40.800 0.038 0.000 1.114 55 D HN 0.598 nan 8.370 nan 0.000 0.500 56 M N -0.935 118.672 119.600 0.012 0.000 2.449 56 M HA 0.338 4.818 4.480 -0.000 0.000 0.291 56 M C -2.395 173.884 176.300 -0.034 0.000 1.148 56 M CA -0.653 54.644 55.300 -0.005 0.000 0.925 56 M CB 3.147 35.746 32.600 -0.001 0.000 1.767 56 M HN -0.396 nan 8.290 nan 0.000 0.503 57 K N 2.583 122.947 120.400 -0.062 0.000 2.482 57 K HA 0.347 4.667 4.320 -0.000 0.000 0.251 57 K C -1.680 174.858 176.600 -0.104 0.000 0.936 57 K CA -0.200 56.026 56.287 -0.102 0.000 0.791 57 K CB 2.230 34.625 32.500 -0.174 0.000 1.213 57 K HN 0.930 nan 8.250 nan 0.000 0.428 58 Q N 3.894 123.636 119.800 -0.096 0.000 2.563 58 Q HA 0.065 4.405 4.340 -0.000 0.000 0.367 58 Q C -1.076 174.870 176.000 -0.089 0.000 0.845 58 Q CA -0.439 55.310 55.803 -0.090 0.000 1.077 58 Q CB 0.479 29.176 28.738 -0.068 0.000 1.409 58 Q HN 0.627 nan 8.270 nan 0.000 0.396 59 D N 1.719 122.050 120.400 -0.116 0.000 2.342 59 D HA 0.021 4.661 4.640 -0.000 0.000 0.260 59 D C -0.077 176.175 176.300 -0.080 0.000 1.278 59 D CA 0.466 54.406 54.000 -0.099 0.000 0.910 59 D CB 0.489 41.212 40.800 -0.129 0.000 1.079 59 D HN 0.563 nan 8.370 nan 0.000 0.496 60 Q N 2.013 121.779 119.800 -0.057 0.000 3.239 60 Q HA -0.393 3.947 4.340 -0.000 0.000 0.033 60 Q C -0.065 175.903 176.000 -0.052 0.000 1.716 60 Q CA 1.349 57.124 55.803 -0.046 0.000 0.235 60 Q CB 0.135 28.853 28.738 -0.034 0.000 0.709 60 Q HN 1.084 nan 8.270 nan 0.000 0.324 61 R N 0.725 121.199 120.500 -0.044 0.000 3.969 61 R HA -0.256 4.084 4.340 -0.000 0.000 0.424 61 R C -0.503 175.763 176.300 -0.057 0.000 0.241 61 R CA 1.820 57.893 56.100 -0.046 0.000 1.349 61 R CB -1.191 29.083 30.300 -0.043 0.000 1.085 61 R HN 0.795 nan 8.270 nan 0.000 0.523 62 K N -0.325 120.037 120.400 -0.064 0.000 2.444 62 K HA 0.129 4.449 4.320 -0.000 0.000 0.193 62 K C -0.212 176.326 176.600 -0.102 0.000 1.024 62 K CA 0.902 57.143 56.287 -0.076 0.000 1.077 62 K CB 0.435 32.891 32.500 -0.073 0.000 0.833 62 K HN 0.370 nan 8.250 nan 0.000 0.517 63 T N 1.968 116.458 114.554 -0.105 0.000 2.744 63 T HA 0.314 4.664 4.350 -0.000 0.000 0.291 63 T C -0.483 174.137 174.700 -0.134 0.000 0.957 63 T CA -0.450 61.566 62.100 -0.140 0.000 1.002 63 T CB 1.522 70.308 68.868 -0.138 0.000 0.919 63 T HN -0.186 nan 8.240 nan 0.000 0.468 64 V N 5.857 125.680 119.914 -0.151 0.000 2.656 64 V HA 0.655 4.775 4.120 -0.000 0.000 0.307 64 V C -0.982 175.029 176.094 -0.139 0.000 1.051 64 V CA -1.031 61.195 62.300 -0.123 0.000 0.893 64 V CB 1.802 33.566 31.823 -0.098 0.000 0.999 64 V HN 0.688 nan 8.190 nan 0.000 0.426 65 L N 4.681 125.849 121.223 -0.092 0.000 2.434 65 L HA 0.895 5.235 4.340 -0.000 0.000 0.260 65 L C -1.032 175.847 176.870 0.015 0.000 0.983 65 L CA -1.202 53.617 54.840 -0.035 0.000 0.820 65 L CB 1.047 43.119 42.059 0.022 0.000 1.361 65 L HN 0.590 nan 8.230 nan 0.000 0.410 66 L N 0.258 121.519 121.223 0.064 0.000 2.350 66 L HA 0.868 5.208 4.340 -0.000 0.000 0.260 66 L C -0.750 176.190 176.870 0.117 0.000 1.015 66 L CA -0.701 54.182 54.840 0.073 0.000 0.821 66 L CB 1.725 43.824 42.059 0.066 0.000 1.370 66 L HN 0.725 nan 8.230 nan 0.000 0.416 67 N N 0.958 119.724 118.700 0.109 0.000 2.346 67 N HA 0.376 5.116 4.740 -0.000 0.000 0.289 67 N C -1.471 174.128 175.510 0.148 0.000 1.027 67 N CA -0.498 52.635 53.050 0.139 0.000 0.864 67 N CB 1.892 40.444 38.487 0.109 0.000 1.370 67 N HN 0.846 nan 8.380 nan 0.000 0.481 68 K N 3.430 123.944 120.400 0.190 0.000 2.300 68 K HA 0.179 4.499 4.320 -0.000 0.000 0.264 68 K C 0.550 177.231 176.600 0.134 0.000 1.083 68 K CA -0.410 55.967 56.287 0.151 0.000 0.958 68 K CB 0.426 33.026 32.500 0.165 0.000 1.318 68 K HN 0.532 nan 8.250 nan 0.000 0.448 69 K N 2.739 123.210 120.400 0.119 0.000 2.675 69 K HA -0.147 4.173 4.320 -0.000 0.000 0.195 69 K C -0.676 175.962 176.600 0.063 0.000 1.036 69 K CA 1.112 57.476 56.287 0.128 0.000 0.935 69 K CB 0.097 32.653 32.500 0.093 0.000 0.779 69 K HN 0.542 nan 8.250 nan 0.000 0.494 70 D N 0.543 120.952 120.400 0.016 0.000 3.058 70 D HA 0.093 4.733 4.640 -0.000 0.000 0.272 70 D C -0.397 175.806 176.300 -0.163 0.000 1.350 70 D CA -0.167 53.801 54.000 -0.053 0.000 0.863 70 D CB 0.655 41.439 40.800 -0.025 0.000 1.064 70 D HN 0.017 nan 8.370 nan 0.000 0.488 71 K N -0.507 119.637 120.400 -0.427 0.000 3.472 71 K HA -0.230 4.090 4.320 -0.000 0.000 0.315 71 K C 0.001 176.316 176.600 -0.474 0.000 1.320 71 K CA 0.753 56.427 56.287 -1.022 0.000 0.962 71 K CB -2.056 30.050 32.500 -0.656 0.000 1.251 71 K HN 0.556 nan 8.250 nan 0.000 0.443 72 H N 0.198 119.164 119.070 -0.174 0.000 2.467 72 H HA 0.513 5.069 4.556 -0.000 0.000 0.326 72 H C -1.013 174.400 175.328 0.141 0.000 1.094 72 H CA -0.716 55.335 56.048 0.004 0.000 1.253 72 H CB 0.884 30.655 29.762 0.014 0.000 1.439 72 H HN 0.018 nan 8.280 nan 0.000 0.479 73 L N 3.498 124.545 121.223 -0.295 0.000 2.408 73 L HA 0.358 4.698 4.340 -0.000 0.000 0.268 73 L C -0.979 175.893 176.870 0.004 0.000 0.986 73 L CA -0.299 54.516 54.840 -0.042 0.000 0.820 73 L CB 2.268 44.333 42.059 0.011 0.000 1.303 73 L HN 0.530 nan 8.230 nan 0.000 0.411 74 S N 4.118 119.944 115.700 0.211 0.000 2.542 74 S HA 0.686 5.156 4.470 -0.000 0.000 0.293 74 S C -1.290 173.353 174.600 0.073 0.000 1.089 74 S CA -0.583 57.725 58.200 0.181 0.000 0.961 74 S CB 1.910 65.157 63.200 0.078 0.000 1.062 74 S HN 0.613 nan 8.310 nan 0.000 0.483 75 L N 2.972 123.989 121.223 -0.344 0.000 2.342 75 L HA 0.550 4.890 4.340 -0.000 0.000 0.276 75 L C -0.713 175.872 176.870 -0.475 0.000 0.997 75 L CA -0.533 53.855 54.840 -0.754 0.000 0.838 75 L CB 0.877 41.935 42.059 -1.669 0.000 1.224 75 L HN 0.503 nan 8.230 nan 0.000 0.416 76 R N 6.408 126.713 120.500 -0.325 0.000 2.215 76 R HA 0.390 4.730 4.340 -0.000 0.000 0.336 76 R C -1.114 175.042 176.300 -0.240 0.000 0.996 76 R CA -0.636 55.324 56.100 -0.234 0.000 0.847 76 R CB 0.810 31.024 30.300 -0.142 0.000 1.127 76 R HN 0.499 nan 8.270 nan 0.000 0.465 77 I N 4.204 124.622 120.570 -0.254 0.000 2.307 77 I HA 0.281 4.451 4.170 -0.000 0.000 0.289 77 I C 0.709 176.736 176.117 -0.150 0.000 1.021 77 I CA -0.690 60.478 61.300 -0.219 0.000 1.224 77 I CB 0.764 38.603 38.000 -0.269 0.000 1.376 77 I HN 0.520 nan 8.210 nan 0.000 0.470 78 A N 4.990 127.739 122.820 -0.118 0.000 2.271 78 A HA 0.309 4.629 4.320 -0.000 0.000 0.288 78 A C 0.608 178.146 177.584 -0.076 0.000 1.094 78 A CA -0.288 51.697 52.037 -0.087 0.000 0.828 78 A CB 0.207 19.163 19.000 -0.073 0.000 1.091 78 A HN 0.838 nan 8.150 nan 0.000 0.493 79 D N 0.582 120.946 120.400 -0.061 0.000 2.810 79 D HA -0.133 4.507 4.640 -0.000 0.000 0.224 79 D C 0.003 176.270 176.300 -0.055 0.000 1.222 79 D CA 1.383 55.352 54.000 -0.051 0.000 0.698 79 D CB -1.355 39.420 40.800 -0.043 0.000 0.961 79 D HN 0.553 nan 8.370 nan 0.000 0.403 80 T N 2.572 117.088 114.554 -0.063 0.000 2.905 80 T HA 0.083 4.433 4.350 -0.000 0.000 0.299 80 T C 0.679 175.351 174.700 -0.048 0.000 1.024 80 T CA 0.241 62.302 62.100 -0.065 0.000 1.151 80 T CB 0.706 69.530 68.868 -0.073 0.000 0.987 80 T HN 0.281 nan 8.240 nan 0.000 0.535 81 Q N 0.857 120.634 119.800 -0.039 0.000 2.418 81 Q HA 0.365 4.705 4.340 -0.000 0.000 0.276 81 Q C 1.563 177.548 176.000 -0.024 0.000 1.081 81 Q CA -0.812 54.973 55.803 -0.030 0.000 0.864 81 Q CB 1.125 29.849 28.738 -0.024 0.000 1.384 81 Q HN 0.644 nan 8.270 nan 0.000 0.467 82 T N -0.357 114.182 114.554 -0.025 0.000 2.788 82 T HA -0.097 4.253 4.350 -0.000 0.000 0.268 82 T C 1.569 176.263 174.700 -0.010 0.000 1.044 82 T CA 1.854 63.940 62.100 -0.023 0.000 1.139 82 T CB -0.535 68.314 68.868 -0.032 0.000 0.867 82 T HN 0.779 nan 8.240 nan 0.000 0.454 83 G N 0.451 109.248 108.800 -0.006 0.000 2.509 83 G HA2 -0.126 3.833 3.960 -0.000 0.000 0.218 83 G HA3 -0.126 3.833 3.960 -0.000 0.000 0.218 83 G C 1.262 176.174 174.900 0.019 0.000 1.124 83 G CA 0.797 45.899 45.100 0.002 0.000 0.776 83 G HN 0.478 nan 8.290 nan 0.000 0.547 84 D N 0.707 121.124 120.400 0.029 0.000 2.312 84 D HA 0.009 4.649 4.640 -0.000 0.000 0.211 84 D C 1.253 177.620 176.300 0.112 0.000 0.964 84 D CA 0.248 54.300 54.000 0.086 0.000 0.877 84 D CB -0.087 40.744 40.800 0.051 0.000 0.924 84 D HN 0.087 nan 8.370 nan 0.000 0.515 85 S N 0.653 116.378 115.700 0.043 0.000 2.670 85 S HA 0.363 4.833 4.470 -0.000 0.000 0.308 85 S C 0.331 174.927 174.600 -0.007 0.000 1.232 85 S CA -0.004 58.211 58.200 0.024 0.000 1.126 85 S CB 0.285 63.487 63.200 0.004 0.000 0.897 85 S HN 0.362 nan 8.310 nan 0.000 0.508 86 A N 3.770 126.574 122.820 -0.027 0.000 2.456 86 A HA 0.612 4.932 4.320 -0.000 0.000 0.294 86 A C -1.458 175.989 177.584 -0.228 0.000 1.057 86 A CA -0.891 51.041 52.037 -0.174 0.000 0.623 86 A CB 0.630 19.424 19.000 -0.343 0.000 1.338 86 A HN 0.596 nan 8.150 nan 0.000 0.464 87 I N 0.804 121.192 120.570 -0.304 0.000 2.359 87 I HA 0.442 4.612 4.170 -0.000 0.000 0.294 87 I C -1.264 174.526 176.117 -0.545 0.000 0.987 87 I CA -0.341 60.761 61.300 -0.330 0.000 1.225 87 I CB 1.056 38.882 38.000 -0.289 0.000 1.366 87 I HN 0.565 nan 8.210 nan 0.000 0.466 88 Y N 5.725 125.836 120.300 -0.314 0.000 2.352 88 Y HA 0.577 5.127 4.550 -0.000 0.000 0.339 88 Y C -0.543 175.281 175.900 -0.126 0.000 0.992 88 Y CA -0.569 57.491 58.100 -0.067 0.000 1.100 88 Y CB 1.389 39.890 38.460 0.068 0.000 1.192 88 Y HN 0.290 nan 8.280 nan 0.000 0.458 89 F N 1.767 122.055 119.950 0.563 0.000 2.565 89 F HA 0.570 5.097 4.527 -0.000 0.000 0.313 89 F C -0.177 175.783 175.800 0.266 0.000 1.091 89 F CA -1.323 56.917 58.000 0.399 0.000 0.915 89 F CB 1.176 40.376 39.000 0.334 0.000 1.208 89 F HN 0.551 nan 8.300 nan 0.000 0.453 90 c N 1.144 119.739 118.600 -0.008 0.000 2.364 90 c HA 0.990 5.560 4.570 -0.000 0.000 0.356 90 c C -0.021 174.034 174.090 -0.057 0.000 1.201 90 c CA -0.459 55.585 56.329 -0.474 0.000 2.227 90 c CB 0.369 42.303 42.510 -0.959 0.000 2.387 90 c HN 1.098 nan 8.230 nan 0.000 0.546 91 A N 2.106 124.865 122.820 -0.102 0.000 2.515 91 A HA 0.913 5.233 4.320 -0.000 0.000 0.296 91 A C -0.801 176.716 177.584 -0.113 0.000 1.094 91 A CA -0.571 51.345 52.037 -0.202 0.000 0.718 91 A CB 1.359 20.069 19.000 -0.484 0.000 1.307 91 A HN 1.067 nan 8.150 nan 0.000 0.408 92 E N 0.420 120.539 120.200 -0.134 0.000 2.343 92 E HA 0.494 4.844 4.350 -0.000 0.000 0.270 92 E C -1.661 174.941 176.600 0.003 0.000 0.895 92 E CA -0.791 55.554 56.400 -0.091 0.000 0.767 92 E CB 2.017 31.621 29.700 -0.160 0.000 1.248 92 E HN 0.321 nan 8.360 nan 0.000 0.440 93 D N 2.088 122.550 120.400 0.103 0.000 2.468 93 D HA 0.105 4.744 4.640 -0.000 0.000 0.218 93 D C -0.996 175.344 176.300 0.067 0.000 1.155 93 D CA -0.381 53.705 54.000 0.142 0.000 0.924 93 D CB 0.209 41.212 40.800 0.339 0.000 1.029 93 D HN 0.420 nan 8.370 nan 0.000 0.515 94 N N 3.540 122.260 118.700 0.033 0.000 2.589 94 N HA 0.133 4.873 4.740 -0.000 0.000 0.232 94 N C -0.715 174.812 175.510 0.029 0.000 1.015 94 N CA -0.276 52.791 53.050 0.029 0.000 0.931 94 N CB -0.232 38.272 38.487 0.029 0.000 1.150 94 N HN 0.238 nan 8.380 nan 0.000 0.512 95 N N 3.006 121.725 118.700 0.032 0.000 2.756 95 N HA -0.196 4.544 4.740 -0.000 0.000 0.248 95 N C -0.474 175.056 175.510 0.033 0.000 1.062 95 N CA 0.954 54.021 53.050 0.029 0.000 0.696 95 N CB -1.655 36.844 38.487 0.021 0.000 0.946 95 N HN 0.901 nan 8.380 nan 0.000 0.548 96 A N -0.636 122.215 122.820 0.051 0.000 2.734 96 A HA -0.222 4.097 4.320 -0.000 0.000 0.296 96 A C 0.383 177.980 177.584 0.022 0.000 1.474 96 A CA 1.693 53.757 52.037 0.045 0.000 0.735 96 A CB -1.325 17.695 19.000 0.034 0.000 1.062 96 A HN 0.874 nan 8.150 nan 0.000 0.463 97 R N -0.297 120.213 120.500 0.018 0.000 2.868 97 R HA 0.463 4.803 4.340 -0.000 0.000 0.262 97 R C -1.327 174.951 176.300 -0.036 0.000 1.163 97 R CA -0.902 55.193 56.100 -0.008 0.000 1.105 97 R CB 0.573 30.872 30.300 -0.002 0.000 1.270 97 R HN 0.500 nan 8.270 nan 0.000 0.437 98 L N 5.203 126.372 121.223 -0.090 0.000 2.410 98 L HA 0.340 4.680 4.340 -0.000 0.000 0.273 98 L C 0.089 176.806 176.870 -0.254 0.000 1.144 98 L CA 0.364 55.072 54.840 -0.220 0.000 0.863 98 L CB 0.916 42.757 42.059 -0.364 0.000 1.140 98 L HN 0.544 nan 8.230 nan 0.000 0.463 99 M N 4.411 123.843 119.600 -0.280 0.000 2.142 99 M HA 0.400 4.880 4.480 -0.000 0.000 0.299 99 M C -1.030 175.129 176.300 -0.235 0.000 0.960 99 M CA -0.387 54.814 55.300 -0.165 0.000 0.920 99 M CB 1.755 34.336 32.600 -0.032 0.000 1.541 99 M HN 0.245 nan 8.290 nan 0.000 0.429 100 F N 0.702 120.629 119.950 -0.038 0.000 2.371 100 F HA 0.672 5.199 4.527 0.000 0.000 0.329 100 F C 1.179 176.996 175.800 0.029 0.000 1.107 100 F CA -0.232 57.752 58.000 -0.026 0.000 1.137 100 F CB 0.995 39.902 39.000 -0.156 0.000 1.214 100 F HN 0.548 nan 8.300 nan 0.000 0.536 101 G N 0.140 109.100 108.800 0.266 0.000 2.613 101 G HA2 0.318 4.278 3.960 -0.000 0.000 0.303 101 G HA3 0.318 4.278 3.960 -0.000 0.000 0.303 101 G C -1.354 173.727 174.900 0.302 0.000 1.312 101 G CA -0.807 44.422 45.100 0.215 0.000 1.036 101 G HN 0.478 nan 8.290 nan 0.000 0.513 102 D N -0.212 120.330 120.400 0.238 0.000 2.458 102 D HA 0.403 5.043 4.640 -0.000 0.000 0.243 102 D C 0.975 177.454 176.300 0.300 0.000 1.146 102 D CA 0.638 54.794 54.000 0.260 0.000 0.877 102 D CB 1.046 41.950 40.800 0.174 0.000 1.176 102 D HN 0.464 nan 8.370 nan 0.000 0.461 103 G N 1.067 110.063 108.800 0.326 0.000 2.580 103 G HA2 0.495 4.455 3.960 -0.000 0.000 0.278 103 G HA3 0.495 4.455 3.960 -0.000 0.000 0.278 103 G C -0.508 174.371 174.900 -0.035 0.000 1.212 103 G CA -0.428 44.627 45.100 -0.075 0.000 0.939 103 G HN 0.375 nan 8.290 nan 0.000 0.513 104 T N 0.216 114.708 114.554 -0.103 0.000 3.031 104 T HA 0.277 4.627 4.350 -0.000 0.000 0.305 104 T C -0.389 174.293 174.700 -0.031 0.000 0.985 104 T CA -0.400 61.697 62.100 -0.004 0.000 1.008 104 T CB 1.551 70.450 68.868 0.052 0.000 1.005 104 T HN 0.574 nan 8.240 nan 0.000 0.444 105 Q N 3.327 123.107 119.800 -0.033 0.000 2.293 105 Q HA 0.458 4.798 4.340 -0.000 0.000 0.263 105 Q C -1.073 174.809 176.000 -0.197 0.000 1.002 105 Q CA -0.622 55.145 55.803 -0.060 0.000 0.910 105 Q CB 0.480 29.246 28.738 0.047 0.000 1.185 105 Q HN 0.494 nan 8.270 nan 0.000 0.401 106 L N 5.458 126.614 121.223 -0.111 0.000 2.296 106 L HA 0.481 4.821 4.340 -0.000 0.000 0.286 106 L C -1.511 175.254 176.870 -0.174 0.000 1.023 106 L CA -0.460 54.281 54.840 -0.165 0.000 0.812 106 L CB 1.838 43.905 42.059 0.013 0.000 1.223 106 L HN 0.457 nan 8.230 nan 0.000 0.421 107 V N 6.040 125.782 119.914 -0.287 0.000 2.407 107 V HA 0.395 4.515 4.120 -0.000 0.000 0.291 107 V C -0.481 175.557 176.094 -0.092 0.000 1.018 107 V CA -0.702 61.511 62.300 -0.146 0.000 0.842 107 V CB 1.859 33.624 31.823 -0.096 0.000 0.996 107 V HN 0.477 nan 8.190 nan 0.000 0.426 108 V N 5.728 125.615 119.914 -0.046 0.000 2.320 108 V HA 0.281 4.401 4.120 -0.000 0.000 0.265 108 V C 0.471 176.554 176.094 -0.020 0.000 1.048 108 V CA -0.895 61.382 62.300 -0.037 0.000 0.865 108 V CB 0.635 32.437 31.823 -0.036 0.000 1.043 108 V HN 0.798 nan 8.190 nan 0.000 0.474 109 K N 7.089 127.484 120.400 -0.007 0.000 2.451 109 K HA 0.199 4.519 4.320 -0.000 0.000 0.280 109 K C -2.296 174.288 176.600 -0.026 0.000 1.020 109 K CA -0.990 55.297 56.287 0.001 0.000 1.008 109 K CB 0.437 32.950 32.500 0.022 0.000 0.917 109 K HN 0.416 nan 8.250 nan 0.000 0.478 110 P HA 0.009 nan 4.420 nan 0.000 0.277 110 P C -1.313 175.942 177.300 -0.074 0.000 1.240 110 P CA -0.546 62.511 63.100 -0.073 0.000 0.798 110 P CB 0.485 32.117 31.700 -0.113 0.000 0.979 111 N N 2.107 120.764 118.700 -0.072 0.000 2.408 111 N HA 0.241 4.981 4.740 -0.000 0.000 0.257 111 N C -0.302 175.156 175.510 -0.087 0.000 1.064 111 N CA -0.789 52.223 53.050 -0.062 0.000 0.952 111 N CB 0.341 38.802 38.487 -0.044 0.000 1.093 111 N HN 0.165 nan 8.380 nan 0.000 0.490 112 I N 2.419 122.937 120.570 -0.087 0.000 2.269 112 I HA 0.004 4.174 4.170 -0.000 0.000 0.293 112 I C 1.341 177.425 176.117 -0.055 0.000 1.106 112 I CA -0.086 61.149 61.300 -0.109 0.000 1.248 112 I CB 0.753 38.676 38.000 -0.129 0.000 1.444 112 I HN 0.780 nan 8.210 nan 0.000 0.497 113 Q N 5.183 124.958 119.800 -0.043 0.000 2.170 113 Q HA -0.083 4.257 4.340 -0.000 0.000 0.203 113 Q C 0.041 176.045 176.000 0.007 0.000 0.976 113 Q CA 1.865 57.661 55.803 -0.011 0.000 0.858 113 Q CB 0.219 28.957 28.738 0.000 0.000 0.907 113 Q HN 0.529 nan 8.270 nan 0.000 0.433 114 N N 1.149 119.860 118.700 0.018 0.000 2.733 114 N HA 0.268 5.008 4.740 -0.000 0.000 0.271 114 N C -2.753 172.782 175.510 0.041 0.000 1.720 114 N CA -1.049 52.024 53.050 0.038 0.000 0.803 114 N CB 1.404 39.929 38.487 0.063 0.000 1.208 114 N HN 0.165 nan 8.380 nan 0.000 0.498 115 P HA 0.142 nan 4.420 nan 0.000 0.267 115 P C -0.259 177.061 177.300 0.034 0.000 1.205 115 P CA 0.208 63.315 63.100 0.011 0.000 0.765 115 P CB 0.907 32.617 31.700 0.017 0.000 0.828 116 D N 3.046 123.469 120.400 0.038 0.000 2.772 116 D HA 0.201 4.841 4.640 -0.000 0.000 0.326 116 D C -2.432 173.911 176.300 0.071 0.000 1.207 116 D CA -2.269 51.761 54.000 0.051 0.000 0.777 116 D CB 0.103 40.931 40.800 0.047 0.000 1.169 116 D HN 0.110 nan 8.370 nan 0.000 0.506 117 P HA 0.261 nan 4.420 nan 0.000 0.261 117 P C -0.699 176.673 177.300 0.120 0.000 1.165 117 P CA 0.195 63.377 63.100 0.137 0.000 0.759 117 P CB 0.926 32.757 31.700 0.218 0.000 0.772 118 A N 2.694 125.573 122.820 0.097 0.000 2.601 118 A HA 0.616 4.936 4.320 -0.000 0.000 0.291 118 A C -1.533 175.912 177.584 -0.232 0.000 1.075 118 A CA -0.529 51.424 52.037 -0.140 0.000 0.671 118 A CB 1.410 20.330 19.000 -0.134 0.000 1.277 118 A HN 0.236 nan 8.150 nan 0.000 0.417 119 V N 1.419 120.954 119.914 -0.631 0.000 2.443 119 V HA 0.539 4.659 4.120 -0.000 0.000 0.293 119 V C -1.480 174.379 176.094 -0.392 0.000 1.021 119 V CA -0.320 61.765 62.300 -0.358 0.000 0.848 119 V CB 0.918 32.537 31.823 -0.339 0.000 0.998 119 V HN 0.753 nan 8.190 nan 0.000 0.424 120 Y N 2.154 122.535 120.300 0.135 0.000 2.509 120 Y HA 0.606 5.156 4.550 -0.000 0.000 0.341 120 Y C 0.244 176.246 175.900 0.171 0.000 1.038 120 Y CA -0.703 57.479 58.100 0.137 0.000 1.089 120 Y CB 1.779 40.321 38.460 0.137 0.000 1.241 120 Y HN 0.561 nan 8.280 nan 0.000 0.468 121 Q N 2.033 122.015 119.800 0.304 0.000 2.271 121 Q HA 0.583 4.923 4.340 -0.000 0.000 0.258 121 Q C -1.960 174.165 176.000 0.209 0.000 0.936 121 Q CA -0.797 55.148 55.803 0.236 0.000 0.909 121 Q CB 0.893 29.733 28.738 0.172 0.000 1.253 121 Q HN 0.608 nan 8.270 nan 0.000 0.440 122 L N 3.712 125.049 121.223 0.189 0.000 2.334 122 L HA 0.546 4.886 4.340 -0.000 0.000 0.276 122 L C -0.190 176.746 176.870 0.111 0.000 1.014 122 L CA -0.480 54.441 54.840 0.136 0.000 0.815 122 L CB 1.619 43.752 42.059 0.124 0.000 1.268 122 L HN 0.659 nan 8.230 nan 0.000 0.428 123 R N -0.268 120.281 120.500 0.081 0.000 2.532 123 R HA 0.563 4.903 4.340 -0.000 0.000 0.272 123 R C -0.757 175.571 176.300 0.046 0.000 1.032 123 R CA -0.819 55.320 56.100 0.065 0.000 1.089 123 R CB 0.823 31.155 30.300 0.053 0.000 1.098 123 R HN 0.458 nan 8.270 nan 0.000 0.526 124 D N 0.664 121.086 120.400 0.037 0.000 2.249 124 D HA 0.007 4.647 4.640 -0.000 0.000 0.246 124 D C 0.729 177.036 176.300 0.012 0.000 1.114 124 D CA -0.424 53.586 54.000 0.017 0.000 0.854 124 D CB 1.538 42.344 40.800 0.011 0.000 1.132 124 D HN 0.657 nan 8.370 nan 0.000 0.461 125 S N 2.925 118.627 115.700 0.004 0.000 2.512 125 S HA -0.210 4.260 4.470 -0.000 0.000 0.253 125 S C 0.534 175.136 174.600 0.003 0.000 0.984 125 S CA 0.722 58.924 58.200 0.003 0.000 0.962 125 S CB -0.651 62.547 63.200 -0.003 0.000 0.747 125 S HN 0.641 nan 8.310 nan 0.000 0.525 126 K N -0.573 119.829 120.400 0.003 0.000 2.557 126 K HA 0.422 4.742 4.320 -0.000 0.000 0.257 126 K C -1.021 175.584 176.600 0.008 0.000 0.933 126 K CA -0.559 55.731 56.287 0.005 0.000 0.820 126 K CB 1.308 33.808 32.500 -0.000 0.000 1.330 126 K HN -0.152 nan 8.250 nan 0.000 0.432 127 S N 1.788 117.496 115.700 0.014 0.000 3.716 127 S HA 0.046 4.516 4.470 -0.000 0.000 0.254 127 S C -0.492 174.118 174.600 0.016 0.000 1.209 127 S CA -0.383 57.829 58.200 0.020 0.000 1.026 127 S CB -0.862 62.353 63.200 0.024 0.000 1.625 127 S HN 0.513 nan 8.310 nan 0.000 0.500 128 S N 4.280 119.986 115.700 0.010 0.000 3.681 128 S HA 0.177 4.647 4.470 -0.000 0.000 0.203 128 S C 0.632 175.239 174.600 0.011 0.000 1.408 128 S CA -0.358 57.844 58.200 0.004 0.000 0.942 128 S CB 0.038 63.230 63.200 -0.012 0.000 1.437 128 S HN 0.950 nan 8.310 nan 0.000 0.482 129 D N 2.255 122.671 120.400 0.025 0.000 4.137 129 D HA -0.250 4.390 4.640 -0.000 0.000 0.214 129 D C 0.130 176.466 176.300 0.061 0.000 1.236 129 D CA 2.222 56.246 54.000 0.040 0.000 2.360 129 D CB -0.819 40.003 40.800 0.037 0.000 1.205 129 D HN 0.637 nan 8.370 nan 0.000 0.406 130 K N 0.641 121.079 120.400 0.063 0.000 2.473 130 K HA 0.679 4.999 4.320 -0.000 0.000 0.246 130 K C -0.896 175.761 176.600 0.095 0.000 1.011 130 K CA -0.659 55.693 56.287 0.109 0.000 0.984 130 K CB 1.833 34.445 32.500 0.186 0.000 1.250 130 K HN 0.050 nan 8.250 nan 0.000 0.454 131 S N 1.875 117.653 115.700 0.130 0.000 2.592 131 S HA 0.259 4.729 4.470 -0.000 0.000 0.271 131 S C 0.492 175.232 174.600 0.233 0.000 1.326 131 S CA -0.808 57.477 58.200 0.141 0.000 1.024 131 S CB 1.224 64.507 63.200 0.139 0.000 0.921 131 S HN 0.547 nan 8.310 nan 0.000 0.527 132 V N -0.587 119.457 119.914 0.217 0.000 3.267 132 V HA 0.845 4.965 4.120 -0.000 0.000 0.317 132 V C -0.521 175.780 176.094 0.346 0.000 1.131 132 V CA -0.745 61.746 62.300 0.319 0.000 1.031 132 V CB 1.201 33.160 31.823 0.226 0.000 1.159 132 V HN 0.875 nan 8.190 nan 0.000 0.454 133 c N 1.586 120.443 118.600 0.428 0.000 2.686 133 c HA 0.720 5.290 4.570 -0.000 0.000 0.318 133 c C -0.707 173.723 174.090 0.567 0.000 1.160 133 c CA -0.444 56.163 56.329 0.464 0.000 1.396 133 c CB 0.744 43.532 42.510 0.464 0.000 1.924 133 c HN 0.975 nan 8.230 nan 0.000 0.471 134 L N 3.580 125.094 121.223 0.485 0.000 2.305 134 L HA 0.671 5.011 4.340 -0.000 0.000 0.284 134 L C -0.913 176.179 176.870 0.369 0.000 1.013 134 L CA -0.209 54.886 54.840 0.426 0.000 0.819 134 L CB 0.623 42.879 42.059 0.329 0.000 1.227 134 L HN 0.628 nan 8.230 nan 0.000 0.417 135 F N 5.161 125.099 119.950 -0.021 0.000 2.361 135 F HA 0.662 5.189 4.527 -0.000 0.000 0.364 135 F C -0.130 175.745 175.800 0.124 0.000 1.120 135 F CA -0.101 57.748 58.000 -0.251 0.000 1.102 135 F CB 0.809 39.194 39.000 -1.024 0.000 1.183 135 F HN 0.589 nan 8.300 nan 0.000 0.476 136 T N 3.365 117.909 114.554 -0.018 0.000 2.887 136 T HA 0.411 4.761 4.350 -0.000 0.000 0.292 136 T C -0.639 173.906 174.700 -0.258 0.000 1.087 136 T CA -0.240 61.752 62.100 -0.181 0.000 1.009 136 T CB 1.112 69.998 68.868 0.031 0.000 1.203 136 T HN 0.549 nan 8.240 nan 0.000 0.518 137 D N -0.254 119.910 120.400 -0.394 0.000 3.076 137 D HA -0.137 4.503 4.640 -0.000 0.000 0.218 137 D C -0.034 176.097 176.300 -0.282 0.000 1.156 137 D CA 1.496 55.340 54.000 -0.260 0.000 0.921 137 D CB -2.230 38.567 40.800 -0.004 0.000 1.113 137 D HN 0.519 nan 8.370 nan 0.000 0.418 138 F N 0.584 120.341 119.950 -0.321 0.000 2.378 138 F HA 0.495 5.022 4.527 -0.000 0.000 0.319 138 F C 1.141 176.846 175.800 -0.158 0.000 1.155 138 F CA -1.253 56.592 58.000 -0.258 0.000 1.157 138 F CB 0.519 39.249 39.000 -0.449 0.000 1.252 138 F HN -0.188 nan 8.300 nan 0.000 0.550 139 D N -0.476 120.034 120.400 0.183 0.000 2.414 139 D HA 0.117 4.757 4.640 -0.000 0.000 0.251 139 D C 0.363 176.759 176.300 0.160 0.000 1.252 139 D CA -0.761 53.296 54.000 0.094 0.000 0.999 139 D CB 0.526 41.373 40.800 0.078 0.000 1.093 139 D HN 0.504 nan 8.370 nan 0.000 0.515 140 S N -0.596 115.150 115.700 0.076 0.000 2.720 140 S HA -0.045 4.425 4.470 -0.000 0.000 0.222 140 S C 0.897 175.555 174.600 0.097 0.000 0.958 140 S CA -0.034 58.215 58.200 0.083 0.000 0.943 140 S CB -0.205 63.014 63.200 0.030 0.000 0.779 140 S HN 0.376 nan 8.310 nan 0.000 0.526 141 Q N 0.347 120.210 119.800 0.105 0.000 2.378 141 Q HA 0.164 4.504 4.340 -0.000 0.000 0.216 141 Q C 0.201 176.247 176.000 0.076 0.000 0.892 141 Q CA 0.391 56.242 55.803 0.079 0.000 0.931 141 Q CB -0.241 28.535 28.738 0.063 0.000 1.086 141 Q HN 0.269 nan 8.270 nan 0.000 0.528 142 T N 2.725 117.338 114.554 0.098 0.000 2.749 142 T HA 0.323 4.673 4.350 -0.000 0.000 0.295 142 T C -0.076 174.606 174.700 -0.030 0.000 0.936 142 T CA -0.198 61.908 62.100 0.010 0.000 1.060 142 T CB 0.307 69.124 68.868 -0.085 0.000 0.904 142 T HN 0.100 nan 8.240 nan 0.000 0.500 143 N N 1.351 120.038 118.700 -0.022 0.000 2.456 143 N HA 0.541 5.281 4.740 -0.000 0.000 0.296 143 N C -0.841 174.655 175.510 -0.023 0.000 1.102 143 N CA -0.823 52.226 53.050 -0.002 0.000 0.924 143 N CB 1.507 40.004 38.487 0.017 0.000 1.186 143 N HN 0.259 nan 8.380 nan 0.000 0.492 144 V N 1.417 121.341 119.914 0.016 0.000 2.481 144 V HA 0.315 4.435 4.120 -0.000 0.000 0.286 144 V C -0.050 176.083 176.094 0.065 0.000 1.042 144 V CA -0.452 61.884 62.300 0.060 0.000 0.928 144 V CB 1.499 33.407 31.823 0.142 0.000 0.986 144 V HN 0.643 nan 8.190 nan 0.000 0.462 145 S N 3.537 119.275 115.700 0.064 0.000 2.525 145 S HA 0.401 4.871 4.470 -0.000 0.000 0.290 145 S C -0.413 174.210 174.600 0.038 0.000 1.152 145 S CA -0.738 57.484 58.200 0.037 0.000 1.072 145 S CB 1.310 64.517 63.200 0.013 0.000 1.027 145 S HN 0.675 nan 8.310 nan 0.000 0.500 146 Q N 1.834 121.643 119.800 0.015 0.000 2.296 146 Q HA 0.160 4.500 4.340 -0.000 0.000 0.262 146 Q C 0.269 176.247 176.000 -0.037 0.000 0.981 146 Q CA -0.000 55.798 55.803 -0.008 0.000 0.905 146 Q CB 1.132 29.863 28.738 -0.012 0.000 1.186 146 Q HN 0.660 nan 8.270 nan 0.000 0.399 147 S N 1.791 117.450 115.700 -0.069 0.000 2.552 147 S HA -0.048 4.422 4.470 -0.000 0.000 0.289 147 S C 1.106 175.653 174.600 -0.089 0.000 1.304 147 S CA -0.184 57.964 58.200 -0.087 0.000 1.063 147 S CB 0.456 63.579 63.200 -0.127 0.000 0.848 147 S HN 0.500 nan 8.310 nan 0.000 0.499 148 K N 2.332 122.689 120.400 -0.072 0.000 2.442 148 K HA 0.031 4.351 4.320 -0.000 0.000 0.198 148 K C -0.411 176.140 176.600 -0.082 0.000 1.042 148 K CA 0.842 57.090 56.287 -0.065 0.000 0.958 148 K CB -0.015 32.454 32.500 -0.051 0.000 0.766 148 K HN 0.584 nan 8.250 nan 0.000 0.474 149 D N -0.834 119.501 120.400 -0.107 0.000 2.198 149 D HA 0.023 4.663 4.640 -0.000 0.000 0.245 149 D C 0.773 176.956 176.300 -0.195 0.000 1.079 149 D CA 0.004 53.926 54.000 -0.130 0.000 0.854 149 D CB 1.831 42.556 40.800 -0.125 0.000 1.148 149 D HN 0.060 nan 8.370 nan 0.000 0.456 150 S N 1.550 117.140 115.700 -0.184 0.000 2.387 150 S HA -0.197 4.272 4.470 -0.000 0.000 0.226 150 S C 1.218 175.578 174.600 -0.399 0.000 1.026 150 S CA 0.798 58.861 58.200 -0.229 0.000 0.972 150 S CB -0.201 62.919 63.200 -0.132 0.000 0.814 150 S HN 0.495 nan 8.310 nan 0.000 0.477 151 D N 1.624 121.820 120.400 -0.340 0.000 2.311 151 D HA -0.029 4.611 4.640 -0.000 0.000 0.212 151 D C 0.594 176.468 176.300 -0.710 0.000 0.972 151 D CA 0.377 54.135 54.000 -0.403 0.000 0.887 151 D CB -0.653 40.009 40.800 -0.229 0.000 0.915 151 D HN 0.390 nan 8.370 nan 0.000 0.497 152 V N -0.087 119.369 119.914 -0.764 0.000 2.630 152 V HA 0.334 4.454 4.120 -0.000 0.000 0.305 152 V C -0.983 174.435 176.094 -1.126 0.000 1.046 152 V CA -0.937 60.841 62.300 -0.870 0.000 0.934 152 V CB 1.507 33.047 31.823 -0.471 0.000 1.003 152 V HN -0.037 nan 8.190 nan 0.000 0.451 153 Y N 3.700 123.544 120.300 -0.760 0.000 2.331 153 Y HA 0.686 5.236 4.550 -0.000 0.000 0.334 153 Y C -0.096 175.364 175.900 -0.733 0.000 0.960 153 Y CA -0.737 56.809 58.100 -0.923 0.000 1.130 153 Y CB 1.477 38.899 38.460 -1.730 0.000 1.164 153 Y HN 0.360 nan 8.280 nan 0.000 0.458 154 I N 3.747 124.179 120.570 -0.231 0.000 2.447 154 I HA 0.326 4.496 4.170 -0.000 0.000 0.287 154 I C 0.107 176.282 176.117 0.097 0.000 1.023 154 I CA -0.802 60.489 61.300 -0.016 0.000 1.083 154 I CB 2.132 40.142 38.000 0.017 0.000 1.245 154 I HN 0.659 nan 8.210 nan 0.000 0.434 155 T N 0.554 115.248 114.554 0.233 0.000 2.770 155 T HA 0.273 4.623 4.350 -0.000 0.000 0.281 155 T C -0.233 174.603 174.700 0.226 0.000 0.981 155 T CA -0.550 61.697 62.100 0.245 0.000 0.955 155 T CB 1.808 70.867 68.868 0.318 0.000 1.060 155 T HN 0.455 nan 8.240 nan 0.000 0.531 156 D N -0.458 120.057 120.400 0.191 0.000 2.388 156 D HA 0.246 4.886 4.640 -0.000 0.000 0.254 156 D C -0.085 176.337 176.300 0.204 0.000 1.111 156 D CA -0.839 53.265 54.000 0.173 0.000 0.993 156 D CB 0.984 41.862 40.800 0.129 0.000 1.118 156 D HN 0.742 nan 8.370 nan 0.000 0.502 157 K N -0.115 120.412 120.400 0.212 0.000 2.436 157 K HA 0.254 4.574 4.320 -0.000 0.000 0.275 157 K C -0.735 175.959 176.600 0.157 0.000 0.999 157 K CA -0.480 55.960 56.287 0.254 0.000 0.980 157 K CB 0.484 33.179 32.500 0.326 0.000 0.919 157 K HN 0.215 nan 8.250 nan 0.000 0.484 158 C N 3.167 122.531 119.300 0.107 0.000 2.547 158 C HA 0.411 4.871 4.460 -0.000 0.000 0.313 158 C C -0.761 174.219 174.990 -0.017 0.000 1.191 158 C CA -0.613 58.438 59.018 0.055 0.000 1.474 158 C CB 1.359 29.138 27.740 0.066 0.000 2.081 158 C HN 0.699 nan 8.230 nan 0.000 0.476 159 V N 6.930 126.829 119.914 -0.026 0.000 2.350 159 V HA 0.442 4.562 4.120 -0.000 0.000 0.276 159 V C -0.122 175.933 176.094 -0.066 0.000 1.028 159 V CA -0.331 61.923 62.300 -0.077 0.000 0.860 159 V CB 0.913 32.696 31.823 -0.067 0.000 0.990 159 V HN 0.712 nan 8.190 nan 0.000 0.453 160 L N 2.486 123.655 121.223 -0.090 0.000 2.334 160 L HA 0.919 5.259 4.340 -0.000 0.000 0.273 160 L C -0.686 176.141 176.870 -0.072 0.000 1.013 160 L CA -0.515 54.292 54.840 -0.055 0.000 0.816 160 L CB 1.577 43.620 42.059 -0.026 0.000 1.278 160 L HN 0.474 nan 8.230 nan 0.000 0.431 161 D N 3.076 123.455 120.400 -0.035 0.000 2.492 161 D HA 0.458 5.098 4.640 -0.000 0.000 0.248 161 D C -1.019 175.296 176.300 0.024 0.000 1.101 161 D CA -0.278 53.707 54.000 -0.025 0.000 0.840 161 D CB 1.339 42.121 40.800 -0.030 0.000 1.209 161 D HN 0.711 nan 8.370 nan 0.000 0.524 162 M N 5.094 124.741 119.600 0.078 0.000 2.589 162 M HA 0.220 4.700 4.480 -0.000 0.000 0.340 162 M C 1.323 177.662 176.300 0.066 0.000 1.308 162 M CA -0.782 54.572 55.300 0.089 0.000 1.332 162 M CB 0.916 33.606 32.600 0.150 0.000 1.219 162 M HN 0.162 nan 8.290 nan 0.000 0.467 163 R N -0.008 120.512 120.500 0.034 0.000 2.134 163 R HA -0.182 4.158 4.340 -0.000 0.000 0.248 163 R C 2.164 178.478 176.300 0.023 0.000 1.143 163 R CA 1.740 57.853 56.100 0.022 0.000 0.957 163 R CB -1.399 28.908 30.300 0.012 0.000 0.867 163 R HN 0.610 nan 8.270 nan 0.000 0.441 164 S N 0.223 115.934 115.700 0.018 0.000 2.380 164 S HA -0.185 4.285 4.470 -0.000 0.000 0.229 164 S C 0.887 175.495 174.600 0.014 0.000 1.050 164 S CA 1.470 59.676 58.200 0.009 0.000 1.100 164 S CB 0.002 63.202 63.200 -0.000 0.000 0.984 164 S HN 0.140 nan 8.310 nan 0.000 0.434 165 M N 0.738 120.355 119.600 0.029 0.000 2.531 165 M HA 0.389 4.869 4.480 -0.000 0.000 0.262 165 M C -0.061 176.281 176.300 0.070 0.000 1.168 165 M CA -0.299 55.026 55.300 0.042 0.000 0.926 165 M CB 0.341 32.966 32.600 0.042 0.000 1.445 165 M HN -0.098 nan 8.290 nan 0.000 0.531 166 D N 0.491 120.942 120.400 0.084 0.000 2.970 166 D HA 0.254 4.894 4.640 -0.000 0.000 0.282 166 D C -1.834 174.546 176.300 0.133 0.000 1.291 166 D CA 0.062 54.106 54.000 0.073 0.000 0.967 166 D CB -0.408 40.417 40.800 0.041 0.000 1.017 166 D HN 0.315 nan 8.370 nan 0.000 0.512 167 F N 1.323 121.252 119.950 -0.036 0.000 2.507 167 F HA 0.452 4.979 4.527 -0.000 0.000 0.328 167 F C -0.823 174.947 175.800 -0.051 0.000 1.136 167 F CA -0.742 57.231 58.000 -0.044 0.000 0.930 167 F CB 1.116 40.088 39.000 -0.046 0.000 1.166 167 F HN -0.266 nan 8.300 nan 0.000 0.436 168 K N 4.178 124.184 120.400 -0.657 0.000 2.324 168 K HA 0.664 4.984 4.320 -0.000 0.000 0.253 168 K C -1.141 174.975 176.600 -0.807 0.000 0.932 168 K CA -0.893 55.073 56.287 -0.534 0.000 0.799 168 K CB 2.166 34.490 32.500 -0.294 0.000 1.154 168 K HN 0.657 nan 8.250 nan 0.000 0.425 169 S N 1.512 116.877 115.700 -0.557 0.000 2.569 169 S HA 0.492 4.962 4.470 -0.000 0.000 0.280 169 S C -0.744 173.628 174.600 -0.380 0.000 1.111 169 S CA -1.087 56.813 58.200 -0.500 0.000 0.887 169 S CB 1.400 64.390 63.200 -0.350 0.000 1.095 169 S HN 0.460 nan 8.310 nan 0.000 0.476 170 N N 1.108 119.486 118.700 -0.537 0.000 2.482 170 N HA 0.789 5.529 4.740 -0.000 0.000 0.279 170 N C -0.802 174.318 175.510 -0.651 0.000 1.182 170 N CA -0.378 52.298 53.050 -0.623 0.000 0.969 170 N CB 1.655 39.536 38.487 -1.009 0.000 1.201 170 N HN 0.990 nan 8.380 nan 0.000 0.523 171 S N -1.775 113.733 115.700 -0.320 0.000 2.608 171 S HA 0.725 5.195 4.470 -0.000 0.000 0.285 171 S C -1.596 173.128 174.600 0.206 0.000 1.108 171 S CA -1.124 57.046 58.200 -0.050 0.000 0.858 171 S CB 0.869 64.052 63.200 -0.027 0.000 1.077 171 S HN 0.735 nan 8.310 nan 0.000 0.450 172 A N 1.415 124.424 122.820 0.315 0.000 2.435 172 A HA 0.899 5.219 4.320 -0.000 0.000 0.304 172 A C -0.979 176.886 177.584 0.468 0.000 1.064 172 A CA -0.903 51.362 52.037 0.380 0.000 0.727 172 A CB 1.765 21.023 19.000 0.430 0.000 1.284 172 A HN 1.271 nan 8.150 nan 0.000 0.415 173 V N 0.613 120.829 119.914 0.504 0.000 2.581 173 V HA 0.821 4.941 4.120 -0.000 0.000 0.303 173 V C 0.299 176.783 176.094 0.651 0.000 1.041 173 V CA -0.075 62.575 62.300 0.583 0.000 0.907 173 V CB 1.646 33.752 31.823 0.471 0.000 0.994 173 V HN 1.438 nan 8.190 nan 0.000 0.442 174 A N 4.109 127.313 122.820 0.638 0.000 2.393 174 A HA 0.976 5.296 4.320 -0.000 0.000 0.306 174 A C -1.337 176.576 177.584 0.548 0.000 1.050 174 A CA -0.563 51.696 52.037 0.370 0.000 0.724 174 A CB 1.409 20.315 19.000 -0.156 0.000 1.248 174 A HN 1.325 nan 8.150 nan 0.000 0.424 175 W N 0.752 122.101 121.300 0.080 0.000 2.988 175 W HA 0.824 5.484 4.660 -0.000 0.000 0.355 175 W C -0.725 175.523 176.519 -0.451 0.000 1.233 175 W CA -0.322 56.974 57.345 -0.082 0.000 1.176 175 W CB 0.829 30.323 29.460 0.055 0.000 1.477 175 W HN 1.375 nan 8.180 nan 0.000 0.582 176 S N 0.322 115.868 115.700 -0.256 0.000 2.683 176 S HA 0.293 4.763 4.470 -0.000 0.000 0.278 176 S C -2.126 172.401 174.600 -0.123 0.000 1.059 176 S CA -0.811 57.152 58.200 -0.396 0.000 0.847 176 S CB 0.233 62.776 63.200 -1.094 0.000 1.078 176 S HN 1.020 nan 8.310 nan 0.000 0.456 177 N N 2.002 120.683 118.700 -0.032 0.000 2.372 177 N HA 0.760 5.500 4.740 -0.000 0.000 0.285 177 N C -1.320 174.182 175.510 -0.013 0.000 1.008 177 N CA -0.802 52.262 53.050 0.023 0.000 0.880 177 N CB 1.617 40.143 38.487 0.065 0.000 1.239 177 N HN 0.877 nan 8.380 nan 0.000 0.484 178 K N 0.947 121.356 120.400 0.014 0.000 3.256 178 K HA -0.052 4.268 4.320 -0.000 0.000 0.639 178 K C -1.710 174.928 176.600 0.064 0.000 1.162 178 K CA -0.556 55.740 56.287 0.014 0.000 0.969 178 K CB -0.499 31.982 32.500 -0.033 0.000 1.776 178 K HN 0.449 nan 8.250 nan 0.000 0.379 179 S N 2.226 117.969 115.700 0.072 0.000 2.573 179 S HA -0.022 4.448 4.470 -0.000 0.000 0.244 179 S C 0.818 175.471 174.600 0.089 0.000 0.984 179 S CA 0.223 58.486 58.200 0.105 0.000 1.001 179 S CB -0.044 63.209 63.200 0.090 0.000 0.788 179 S HN 0.635 nan 8.310 nan 0.000 0.456 180 D N 0.608 121.057 120.400 0.081 0.000 2.378 180 D HA -0.105 4.535 4.640 -0.000 0.000 0.227 180 D C 0.083 176.431 176.300 0.080 0.000 1.012 180 D CA 0.089 54.120 54.000 0.052 0.000 0.905 180 D CB -0.027 40.792 40.800 0.032 0.000 0.895 180 D HN 0.391 nan 8.370 nan 0.000 0.532 181 F N 1.166 121.093 119.950 -0.039 0.000 2.424 181 F HA 0.464 4.991 4.527 -0.000 0.000 0.356 181 F C -0.065 175.720 175.800 -0.025 0.000 1.110 181 F CA -0.494 57.479 58.000 -0.045 0.000 1.161 181 F CB 0.912 39.889 39.000 -0.039 0.000 1.115 181 F HN -0.032 nan 8.300 nan 0.000 0.507 182 A N 4.443 126.957 122.820 -0.509 0.000 2.454 182 A HA 0.439 4.759 4.320 -0.000 0.000 0.302 182 A C -0.287 176.921 177.584 -0.627 0.000 1.079 182 A CA -0.639 51.165 52.037 -0.388 0.000 0.731 182 A CB 0.982 19.852 19.000 -0.216 0.000 1.299 182 A HN 0.896 nan 8.150 nan 0.000 0.413 183 c N 1.253 119.653 118.600 -0.334 0.000 2.578 183 c HA 0.338 4.907 4.570 -0.000 0.000 0.285 183 c C 2.260 176.339 174.090 -0.019 0.000 1.297 183 c CA 0.803 57.007 56.329 -0.207 0.000 1.690 183 c CB -1.814 40.706 42.510 0.017 0.000 1.773 183 c HN 0.871 nan 8.230 nan 0.000 0.594 184 A N 1.982 124.714 122.820 -0.147 0.000 2.030 184 A HA -0.030 4.290 4.320 -0.000 0.000 0.215 184 A C 1.848 179.254 177.584 -0.296 0.000 1.164 184 A CA 1.421 53.316 52.037 -0.237 0.000 0.697 184 A CB -0.244 18.579 19.000 -0.295 0.000 0.827 184 A HN 0.658 nan 8.150 nan 0.000 0.457 185 N N -0.719 117.808 118.700 -0.287 0.000 2.294 185 N HA 0.249 4.989 4.740 -0.000 0.000 0.186 185 N C 1.363 176.702 175.510 -0.284 0.000 1.107 185 N CA 0.982 53.877 53.050 -0.258 0.000 0.884 185 N CB -0.402 37.942 38.487 -0.239 0.000 1.030 185 N HN 0.172 nan 8.380 nan 0.000 0.482 186 A N 0.327 122.866 122.820 -0.468 0.000 1.958 186 A HA -0.086 4.234 4.320 -0.000 0.000 0.221 186 A C 1.164 178.406 177.584 -0.570 0.000 1.178 186 A CA 1.336 52.995 52.037 -0.629 0.000 0.642 186 A CB -0.938 17.540 19.000 -0.870 0.000 0.816 186 A HN 0.368 nan 8.150 nan 0.000 0.453 187 F N -1.420 118.472 119.950 -0.097 0.000 2.682 187 F HA 0.161 4.688 4.527 -0.000 0.000 0.308 187 F C 1.485 177.199 175.800 -0.144 0.000 1.093 187 F CA 0.171 58.090 58.000 -0.134 0.000 1.244 187 F CB -0.113 38.723 39.000 -0.273 0.000 1.052 187 F HN 0.292 nan 8.300 nan 0.000 0.573 188 N N 1.481 120.172 118.700 -0.016 0.000 2.635 188 N HA -0.191 4.549 4.740 -0.000 0.000 0.191 188 N C 1.031 176.511 175.510 -0.051 0.000 1.155 188 N CA 1.384 54.403 53.050 -0.052 0.000 0.927 188 N CB -0.446 37.976 38.487 -0.108 0.000 0.976 188 N HN 0.342 nan 8.380 nan 0.000 0.448 189 N N -2.056 116.618 118.700 -0.043 0.000 2.392 189 N HA 0.071 4.811 4.740 -0.000 0.000 0.177 189 N C -0.010 175.487 175.510 -0.021 0.000 1.066 189 N CA -0.037 52.990 53.050 -0.038 0.000 0.895 189 N CB 0.171 38.630 38.487 -0.047 0.000 0.988 189 N HN -0.088 nan 8.380 nan 0.000 0.457 190 S N -0.017 115.678 115.700 -0.010 0.000 2.738 190 S HA 0.390 4.860 4.470 -0.000 0.000 0.284 190 S C -0.494 174.081 174.600 -0.042 0.000 1.146 190 S CA -0.814 57.374 58.200 -0.020 0.000 0.997 190 S CB 1.077 64.263 63.200 -0.022 0.000 1.081 190 S HN 0.166 nan 8.310 nan 0.000 0.553 191 I N 3.132 123.676 120.570 -0.044 0.000 2.307 191 I HA 0.441 4.611 4.170 -0.000 0.000 0.289 191 I C -1.106 174.973 176.117 -0.063 0.000 1.021 191 I CA -0.950 60.327 61.300 -0.039 0.000 1.224 191 I CB -0.310 37.680 38.000 -0.018 0.000 1.376 191 I HN 0.600 nan 8.210 nan 0.000 0.470 192 I N 7.711 128.233 120.570 -0.080 0.000 2.797 192 I HA 0.759 4.929 4.170 -0.000 0.000 0.307 192 I C -2.538 173.581 176.117 0.002 0.000 1.033 192 I CA -2.104 59.129 61.300 -0.112 0.000 1.071 192 I CB 0.570 38.373 38.000 -0.328 0.000 1.255 192 I HN 0.292 nan 8.210 nan 0.000 0.445 193 P HA 0.008 nan 4.420 nan 0.000 0.275 193 P C 0.108 177.456 177.300 0.081 0.000 1.262 193 P CA 0.159 63.313 63.100 0.090 0.000 0.834 193 P CB 0.421 32.203 31.700 0.137 0.000 1.098 194 E N 0.157 120.405 120.200 0.080 0.000 2.162 194 E HA -0.105 4.245 4.350 -0.000 0.000 0.193 194 E C 0.886 177.543 176.600 0.095 0.000 0.953 194 E CA 0.722 57.168 56.400 0.076 0.000 0.849 194 E CB -0.388 29.348 29.700 0.059 0.000 0.810 194 E HN 0.421 nan 8.360 nan 0.000 0.470 195 D N 0.297 120.754 120.400 0.094 0.000 2.319 195 D HA -0.042 4.598 4.640 -0.000 0.000 0.230 195 D C 0.082 176.454 176.300 0.121 0.000 1.094 195 D CA 0.062 54.124 54.000 0.104 0.000 0.856 195 D CB -0.545 40.306 40.800 0.085 0.000 0.915 195 D HN 0.051 nan 8.370 nan 0.000 0.517 196 T N 0.603 115.224 114.554 0.112 0.000 2.831 196 T HA 0.036 4.386 4.350 -0.000 0.000 0.291 196 T C -0.418 174.270 174.700 -0.020 0.000 0.981 196 T CA -0.506 61.618 62.100 0.041 0.000 1.174 196 T CB -0.519 68.332 68.868 -0.027 0.000 0.929 196 T HN 0.158 nan 8.240 nan 0.000 0.532 197 F N 6.428 126.254 119.950 -0.208 0.000 2.467 197 F HA 0.507 5.034 4.527 -0.000 0.000 0.362 197 F C -1.032 174.522 175.800 -0.410 0.000 1.090 197 F CA -0.767 57.117 58.000 -0.193 0.000 1.202 197 F CB 0.180 39.101 39.000 -0.131 0.000 1.113 197 F HN 0.519 nan 8.300 nan 0.000 0.541 198 F N 7.496 127.011 119.950 -0.725 0.000 2.434 198 F HA 0.406 4.933 4.527 -0.000 0.000 0.355 198 F C -2.008 173.282 175.800 -0.850 0.000 1.115 198 F CA -1.905 55.691 58.000 -0.673 0.000 1.010 198 F CB 0.791 39.600 39.000 -0.319 0.000 1.234 198 F HN 0.369 nan 8.300 nan 0.000 0.439 199 P HA 0.343 nan 4.420 nan 0.000 0.282 199 P C -0.512 176.724 177.300 -0.106 0.000 1.259 199 P CA -0.537 62.324 63.100 -0.400 0.000 0.826 199 P CB 1.548 33.133 31.700 -0.191 0.000 1.064 200 S N 1.264 116.947 115.700 -0.029 0.000 2.634 200 S HA 0.466 4.936 4.470 -0.000 0.000 0.261 200 S C -1.396 173.223 174.600 0.032 0.000 1.271 200 S CA -0.693 57.508 58.200 0.002 0.000 0.985 200 S CB -1.256 61.952 63.200 0.013 0.000 0.968 200 S HN 0.449 nan 8.310 nan 0.000 0.568 201 P HA 0.000 nan 4.420 nan 0.000 0.216 201 P CA 0.000 63.127 63.100 0.046 0.000 0.800 201 P CB 0.000 31.721 31.700 0.034 0.000 0.726