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 1u25_1_C DATA FIRST_RESID 26 DATA SEQUENCE EPVGSYARAE RPQDFEGFVW RLDNDGKEAL PRNFRTSADA LRAPEKKFHL DATA SEQUENCE DAAYVPSREG XDALHISGSS AFTPAQLKNV AAKLREKTAG PIYDVDLRQE DATA SEQUENCE SHGYLDGIPV SWYGERDWAN LGKSQHEALA DERHRLHAAL HKTVYIAPLG DATA SEQUENCE KHKLPEGGEV RRVQKVQTEQ EVAEAAGXRY FRIAATDHVW PTPENIDRFL DATA SEQUENCE AFYRTLPQDA WLHFHCEAGV GRTTAFXVXT DXLKNPSVSL KDILYRQHEI DATA SEQUENCE GGFYYGEFPI KTKDKDSWKT KYYREKIVXI EQFYRYVQEN RADGYQTPWS DATA SEQUENCE VWLKSHPAKA 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 26 E HA 0.000 nan 4.350 nan 0.000 0.291 26 E C 0.000 176.733 176.600 0.222 0.000 1.382 26 E CA 0.000 56.493 56.400 0.156 0.000 0.976 26 E CB 0.000 29.824 29.700 0.207 0.000 0.812 27 P HA 0.268 nan 4.420 nan 0.000 0.278 27 P C -0.064 177.274 177.300 0.062 0.000 1.238 27 P CA -0.490 62.677 63.100 0.111 0.000 0.794 27 P CB 0.627 32.361 31.700 0.056 0.000 0.955 28 V N 1.426 121.316 119.914 -0.040 0.000 2.673 28 V HA 0.315 4.434 4.120 -0.001 0.000 0.303 28 V C 1.703 177.678 176.094 -0.198 0.000 1.046 28 V CA 1.569 63.672 62.300 -0.330 0.000 1.126 28 V CB -0.132 31.572 31.823 -0.200 0.000 0.934 28 V HN 1.129 nan 8.190 nan 0.000 0.487 29 G N 3.742 112.394 108.800 -0.246 0.000 2.195 29 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.224 29 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.224 29 G C 0.449 175.423 174.900 0.124 0.000 0.990 29 G CA 0.163 45.290 45.100 0.046 0.000 0.639 29 G HN 0.832 nan 8.290 nan 0.000 0.514 30 S N -0.178 115.550 115.700 0.047 0.000 2.949 30 S HA 0.369 4.839 4.470 -0.001 0.000 0.246 30 S C 0.801 175.554 174.600 0.255 0.000 0.899 30 S CA -0.410 57.874 58.200 0.141 0.000 1.091 30 S CB -0.030 63.240 63.200 0.117 0.000 1.199 30 S HN 0.312 nan 8.310 nan 0.000 0.507 31 Y N 1.553 121.958 120.300 0.175 0.000 2.274 31 Y HA -0.020 4.529 4.550 -0.001 0.000 0.290 31 Y C 2.506 178.554 175.900 0.247 0.000 1.145 31 Y CA 0.388 58.578 58.100 0.149 0.000 1.203 31 Y CB -0.913 37.562 38.460 0.025 0.000 0.984 31 Y HN 0.518 nan 8.280 nan 0.000 0.533 32 A N 0.432 123.541 122.820 0.482 0.000 1.908 32 A HA -0.229 4.090 4.320 -0.001 0.000 0.218 32 A C 2.355 179.968 177.584 0.048 0.000 1.181 32 A CA 1.555 53.713 52.037 0.200 0.000 0.627 32 A CB -0.647 18.343 19.000 -0.018 0.000 0.818 32 A HN 0.384 nan 8.150 nan 0.000 0.445 33 R N -0.531 120.017 120.500 0.081 0.000 2.211 33 R HA -0.157 4.182 4.340 -0.001 0.000 0.240 33 R C 2.065 178.401 176.300 0.060 0.000 1.144 33 R CA 0.995 57.122 56.100 0.046 0.000 0.992 33 R CB -0.449 29.891 30.300 0.066 0.000 0.869 33 R HN 0.543 nan 8.270 nan 0.000 0.462 34 A N 0.902 123.785 122.820 0.104 0.000 2.167 34 A HA -0.029 4.290 4.320 -0.001 0.000 0.214 34 A C 0.496 178.139 177.584 0.099 0.000 1.151 34 A CA 0.433 52.527 52.037 0.096 0.000 0.735 34 A CB 0.101 19.162 19.000 0.102 0.000 0.802 34 A HN 0.105 nan 8.150 nan 0.000 0.467 35 E N 0.122 120.376 120.200 0.091 0.000 2.349 35 E HA 0.275 4.624 4.350 -0.001 0.000 0.262 35 E C -0.595 176.076 176.600 0.119 0.000 1.088 35 E CA -0.281 56.199 56.400 0.133 0.000 0.899 35 E CB 0.514 30.244 29.700 0.051 0.000 1.044 35 E HN 0.270 nan 8.360 nan 0.000 0.420 36 R N 2.019 122.643 120.500 0.206 0.000 2.230 36 R HA 0.180 4.519 4.340 -0.001 0.000 0.337 36 R C -1.719 174.700 176.300 0.199 0.000 1.063 36 R CA -1.491 54.689 56.100 0.134 0.000 0.935 36 R CB 0.563 30.904 30.300 0.069 0.000 1.121 36 R HN 0.221 nan 8.270 nan 0.000 0.486 37 P HA -0.279 nan 4.420 nan 0.000 0.217 37 P C 1.067 178.457 177.300 0.149 0.000 1.148 37 P CA 1.117 64.320 63.100 0.172 0.000 0.828 37 P CB 0.247 31.977 31.700 0.049 0.000 0.783 38 Q N -0.654 119.177 119.800 0.051 0.000 2.364 38 Q HA -0.171 4.168 4.340 -0.001 0.000 0.209 38 Q C 0.428 176.368 176.000 -0.100 0.000 0.977 38 Q CA 1.518 57.317 55.803 -0.006 0.000 0.885 38 Q CB -0.937 27.792 28.738 -0.015 0.000 0.941 38 Q HN 0.281 nan 8.270 nan 0.000 0.464 39 D N -0.210 120.042 120.400 -0.246 0.000 2.340 39 D HA 0.097 4.736 4.640 -0.001 0.000 0.220 39 D C -0.253 175.506 176.300 -0.901 0.000 1.039 39 D CA 0.237 53.890 54.000 -0.579 0.000 0.866 39 D CB -0.028 40.328 40.800 -0.741 0.000 0.913 39 D HN 0.292 nan 8.370 nan 0.000 0.523 40 F N 0.661 120.629 119.950 0.029 0.000 2.841 40 F HA 0.209 4.735 4.527 -0.001 0.000 0.358 40 F C 0.767 176.574 175.800 0.011 0.000 1.261 40 F CA -0.805 57.211 58.000 0.025 0.000 1.233 40 F CB 0.507 39.595 39.000 0.147 0.000 1.008 40 F HN -0.283 nan 8.300 nan 0.000 0.507 41 E N 1.067 121.310 120.200 0.071 0.000 2.390 41 E HA 0.379 4.729 4.350 -0.001 0.000 0.261 41 E C 0.680 177.301 176.600 0.036 0.000 1.076 41 E CA -0.313 56.133 56.400 0.076 0.000 0.905 41 E CB 0.913 30.656 29.700 0.073 0.000 0.984 41 E HN 0.387 nan 8.360 nan 0.000 0.427 42 G N 2.254 111.022 108.800 -0.053 0.000 2.406 42 G HA2 0.249 4.208 3.960 -0.001 0.000 0.251 42 G HA3 0.249 4.208 3.960 -0.001 0.000 0.251 42 G C -0.162 174.360 174.900 -0.629 0.000 1.271 42 G CA -0.232 44.503 45.100 -0.608 0.000 0.859 42 G HN 0.612 nan 8.290 nan 0.000 0.540 43 F N 0.612 119.926 119.950 -1.062 0.000 2.925 43 F HA 0.574 5.100 4.527 -0.001 0.000 0.355 43 F C -0.317 174.928 175.800 -0.925 0.000 1.073 43 F CA -0.756 56.819 58.000 -0.710 0.000 1.127 43 F CB 0.198 39.022 39.000 -0.293 0.000 1.123 43 F HN 0.530 nan 8.300 nan 0.000 0.551 44 V N -0.025 118.753 119.914 -1.894 0.000 3.178 44 V HA 0.397 4.516 4.120 -0.001 0.000 0.302 44 V C -1.889 173.738 176.094 -0.779 0.000 1.262 44 V CA -1.188 60.525 62.300 -0.979 0.000 1.030 44 V CB 2.074 33.638 31.823 -0.431 0.000 1.074 44 V HN 0.275 nan 8.190 nan 0.000 0.438 45 W N 5.041 126.326 121.300 -0.026 0.000 2.416 45 W HA 0.507 5.166 4.660 -0.001 0.000 0.318 45 W C 0.763 177.207 176.519 -0.124 0.000 1.150 45 W CA -0.316 57.089 57.345 0.101 0.000 1.392 45 W CB 0.593 30.147 29.460 0.156 0.000 1.311 45 W HN 0.364 nan 8.180 nan 0.000 0.436 46 R N 3.580 124.157 120.500 0.128 0.000 2.340 46 R HA 0.196 4.535 4.340 -0.001 0.000 0.300 46 R C -0.434 175.869 176.300 0.005 0.000 1.069 46 R CA -0.896 55.181 56.100 -0.038 0.000 0.984 46 R CB 0.867 31.100 30.300 -0.110 0.000 1.003 46 R HN 0.423 nan 8.270 nan 0.000 0.459 47 L N 4.567 125.755 121.223 -0.060 0.000 2.361 47 L HA 0.082 4.421 4.340 -0.001 0.000 0.278 47 L C 0.424 177.262 176.870 -0.054 0.000 1.113 47 L CA 0.573 55.381 54.840 -0.053 0.000 0.849 47 L CB 0.807 42.830 42.059 -0.061 0.000 1.155 47 L HN 0.597 nan 8.230 nan 0.000 0.452 48 D N 2.826 123.191 120.400 -0.058 0.000 2.249 48 D HA 0.036 4.675 4.640 -0.001 0.000 0.205 48 D C 0.090 176.364 176.300 -0.045 0.000 0.962 48 D CA 0.904 54.864 54.000 -0.066 0.000 0.860 48 D CB 0.133 40.866 40.800 -0.113 0.000 0.955 48 D HN 0.538 nan 8.370 nan 0.000 0.505 49 N N 0.185 118.870 118.700 -0.025 0.000 2.516 49 N HA -0.037 4.702 4.740 -0.001 0.000 0.268 49 N C -0.859 174.659 175.510 0.012 0.000 1.096 49 N CA -0.223 52.830 53.050 0.005 0.000 0.954 49 N CB 1.822 40.328 38.487 0.032 0.000 1.676 49 N HN -0.262 nan 8.380 nan 0.000 0.490 50 D N 1.403 121.811 120.400 0.014 0.000 2.363 50 D HA 0.104 4.743 4.640 -0.001 0.000 0.220 50 D C 1.187 177.501 176.300 0.023 0.000 0.994 50 D CA 0.939 54.947 54.000 0.013 0.000 0.890 50 D CB -0.445 40.362 40.800 0.011 0.000 0.906 50 D HN 0.871 nan 8.370 nan 0.000 0.530 51 G N 0.896 109.716 108.800 0.034 0.000 2.203 51 G HA2 -0.368 3.591 3.960 -0.001 0.000 0.263 51 G HA3 -0.368 3.591 3.960 -0.001 0.000 0.263 51 G C 1.150 176.065 174.900 0.024 0.000 1.012 51 G CA 0.665 45.786 45.100 0.036 0.000 0.749 51 G HN 0.315 nan 8.290 nan 0.000 0.512 52 K N -0.162 120.252 120.400 0.023 0.000 2.116 52 K HA 0.086 4.405 4.320 -0.001 0.000 0.203 52 K C 1.181 177.792 176.600 0.019 0.000 1.052 52 K CA 0.770 57.068 56.287 0.019 0.000 0.952 52 K CB 0.158 32.669 32.500 0.018 0.000 0.729 52 K HN 0.592 nan 8.250 nan 0.000 0.446 53 E N -0.631 119.584 120.200 0.024 0.000 2.283 53 E HA 0.301 4.650 4.350 -0.001 0.000 0.271 53 E C 0.455 177.065 176.600 0.018 0.000 1.031 53 E CA -0.006 56.409 56.400 0.025 0.000 0.868 53 E CB 1.496 31.218 29.700 0.037 0.000 1.094 53 E HN 0.082 nan 8.360 nan 0.000 0.401 54 A N 3.682 126.508 122.820 0.010 0.000 2.014 54 A HA 0.072 4.392 4.320 -0.001 0.000 0.218 54 A C 0.151 177.717 177.584 -0.030 0.000 1.163 54 A CA 0.811 52.842 52.037 -0.010 0.000 0.652 54 A CB 0.050 19.043 19.000 -0.012 0.000 0.808 54 A HN 0.341 nan 8.150 nan 0.000 0.449 55 L N -0.256 120.959 121.223 -0.013 0.000 2.370 55 L HA 0.428 4.767 4.340 -0.001 0.000 0.266 55 L C -2.611 174.273 176.870 0.023 0.000 1.002 55 L CA -2.204 52.604 54.840 -0.053 0.000 0.818 55 L CB 1.318 43.342 42.059 -0.057 0.000 1.325 55 L HN -0.001 nan 8.230 nan 0.000 0.418 56 P HA 0.148 nan 4.420 nan 0.000 0.271 56 P C -0.302 177.097 177.300 0.165 0.000 1.216 56 P CA -0.430 62.746 63.100 0.127 0.000 0.776 56 P CB 0.693 32.519 31.700 0.211 0.000 0.881 57 R N 2.497 123.082 120.500 0.141 0.000 2.697 57 R HA -0.030 4.309 4.340 -0.001 0.000 0.265 57 R C 0.896 177.310 176.300 0.191 0.000 1.009 57 R CA 0.293 56.479 56.100 0.144 0.000 1.099 57 R CB -0.407 29.956 30.300 0.104 0.000 0.965 57 R HN 0.564 nan 8.270 nan 0.000 0.428 58 N N 0.285 119.095 118.700 0.183 0.000 2.741 58 N HA -0.244 4.496 4.740 -0.001 0.000 0.250 58 N C -0.590 175.072 175.510 0.254 0.000 1.115 58 N CA 0.863 54.022 53.050 0.182 0.000 0.724 58 N CB -1.201 37.380 38.487 0.156 0.000 1.090 58 N HN 0.389 nan 8.380 nan 0.000 0.558 59 F N 2.574 122.607 119.950 0.137 0.000 2.538 59 F HA 0.294 4.820 4.527 -0.001 0.000 0.371 59 F C 0.974 176.861 175.800 0.145 0.000 1.087 59 F CA -0.229 57.875 58.000 0.173 0.000 1.250 59 F CB 0.457 39.561 39.000 0.173 0.000 1.110 59 F HN 0.184 nan 8.300 nan 0.000 0.570 60 R N 2.657 122.876 120.500 -0.469 0.000 2.664 60 R HA 0.627 4.966 4.340 -0.001 0.000 0.266 60 R C -1.591 174.526 176.300 -0.305 0.000 1.046 60 R CA -1.025 54.840 56.100 -0.392 0.000 0.885 60 R CB 1.316 31.548 30.300 -0.112 0.000 1.254 60 R HN 0.499 nan 8.270 nan 0.000 0.465 61 T N 0.147 114.594 114.554 -0.179 0.000 2.932 61 T HA 0.254 4.603 4.350 -0.001 0.000 0.289 61 T C 0.914 175.628 174.700 0.023 0.000 1.039 61 T CA -0.443 61.678 62.100 0.035 0.000 1.024 61 T CB 1.710 70.672 68.868 0.157 0.000 1.090 61 T HN 0.708 nan 8.240 nan 0.000 0.496 62 S N 0.291 115.994 115.700 0.005 0.000 2.561 62 S HA 0.116 4.585 4.470 -0.001 0.000 0.225 62 S C 1.339 175.922 174.600 -0.027 0.000 0.977 62 S CA 0.141 58.315 58.200 -0.043 0.000 0.926 62 S CB -0.069 63.064 63.200 -0.112 0.000 0.769 62 S HN 0.724 nan 8.310 nan 0.000 0.533 63 A N 1.162 123.994 122.820 0.021 0.000 2.833 63 A HA 0.501 4.821 4.320 -0.001 0.000 0.293 63 A C -0.616 176.987 177.584 0.032 0.000 1.338 63 A CA -0.627 51.429 52.037 0.033 0.000 0.959 63 A CB -0.070 18.985 19.000 0.093 0.000 1.094 63 A HN 0.332 nan 8.150 nan 0.000 0.569 64 D N -0.253 120.153 120.400 0.011 0.000 2.423 64 D HA 0.614 5.253 4.640 -0.001 0.000 0.235 64 D C 0.169 176.469 176.300 -0.001 0.000 1.011 64 D CA -0.102 53.898 54.000 0.000 0.000 0.963 64 D CB 1.447 42.233 40.800 -0.024 0.000 1.349 64 D HN 0.241 nan 8.370 nan 0.000 0.508 65 A N 0.550 123.369 122.820 -0.001 0.000 2.407 65 A HA 0.437 4.756 4.320 -0.001 0.000 0.248 65 A C -0.052 177.531 177.584 -0.002 0.000 1.082 65 A CA -0.343 51.694 52.037 0.000 0.000 0.785 65 A CB -0.034 18.967 19.000 0.001 0.000 1.020 65 A HN 0.527 nan 8.150 nan 0.000 0.489 66 L N 2.122 123.348 121.223 0.004 0.000 2.349 66 L HA 0.403 4.742 4.340 -0.001 0.000 0.275 66 L C 1.017 177.892 176.870 0.008 0.000 1.115 66 L CA -0.142 54.705 54.840 0.012 0.000 0.820 66 L CB 0.503 42.580 42.059 0.030 0.000 1.135 66 L HN 0.806 nan 8.230 nan 0.000 0.445 67 R N 1.576 122.077 120.500 0.002 0.000 2.856 67 R HA 0.711 5.050 4.340 -0.001 0.000 0.258 67 R C -0.601 175.709 176.300 0.017 0.000 1.066 67 R CA -0.740 55.360 56.100 0.000 0.000 1.045 67 R CB 1.755 32.044 30.300 -0.017 0.000 1.178 67 R HN 0.721 nan 8.270 nan 0.000 0.499 68 A N 3.182 126.011 122.820 0.015 0.000 2.462 68 A HA 0.295 4.614 4.320 -0.001 0.000 0.243 68 A C -2.016 175.589 177.584 0.036 0.000 1.076 68 A CA -1.111 50.939 52.037 0.022 0.000 0.773 68 A CB -0.197 18.807 19.000 0.006 0.000 1.010 68 A HN 0.520 nan 8.150 nan 0.000 0.493 69 P HA 0.065 nan 4.420 nan 0.000 0.269 69 P C -0.526 176.807 177.300 0.054 0.000 1.217 69 P CA 0.019 63.188 63.100 0.114 0.000 0.783 69 P CB 0.459 32.055 31.700 -0.174 0.000 0.898 70 E N 0.757 121.041 120.200 0.141 0.000 2.354 70 E HA 0.032 4.382 4.350 -0.001 0.000 0.269 70 E C 1.145 177.632 176.600 -0.187 0.000 1.036 70 E CA -0.501 55.884 56.400 -0.024 0.000 0.876 70 E CB 0.752 30.441 29.700 -0.019 0.000 1.009 70 E HN 0.417 nan 8.360 nan 0.000 0.416 71 K N 3.296 123.556 120.400 -0.232 0.000 2.074 71 K HA -0.280 4.039 4.320 -0.001 0.000 0.209 71 K C 2.022 178.313 176.600 -0.514 0.000 1.048 71 K CA 2.037 58.108 56.287 -0.359 0.000 0.926 71 K CB -0.023 32.320 32.500 -0.262 0.000 0.713 71 K HN 0.461 nan 8.250 nan 0.000 0.444 72 K N -0.056 120.104 120.400 -0.401 0.000 2.144 72 K HA -0.212 4.108 4.320 -0.001 0.000 0.209 72 K C 1.431 177.875 176.600 -0.261 0.000 1.047 72 K CA 1.956 58.021 56.287 -0.369 0.000 0.927 72 K CB -0.298 31.847 32.500 -0.592 0.000 0.716 72 K HN 0.292 nan 8.250 nan 0.000 0.454 73 F N -0.021 119.788 119.950 -0.235 0.000 2.776 73 F HA 0.108 4.634 4.527 -0.001 0.000 0.300 73 F C -0.153 175.560 175.800 -0.145 0.000 1.116 73 F CA -0.274 57.543 58.000 -0.305 0.000 1.375 73 F CB -0.109 38.418 39.000 -0.788 0.000 1.109 73 F HN 0.115 nan 8.300 nan 0.000 0.585 74 H N 0.839 119.852 119.070 -0.094 0.000 2.499 74 H HA -0.149 4.407 4.556 -0.001 0.000 0.321 74 H C -0.392 174.860 175.328 -0.127 0.000 1.026 74 H CA -0.038 55.959 56.048 -0.085 0.000 1.077 74 H CB -1.714 28.034 29.762 -0.022 0.000 1.612 74 H HN 0.236 nan 8.280 nan 0.000 0.374 75 L N -0.262 120.844 121.223 -0.194 0.000 2.298 75 L HA 0.339 4.678 4.340 -0.001 0.000 0.268 75 L C 0.918 177.761 176.870 -0.045 0.000 1.010 75 L CA -1.109 53.602 54.840 -0.214 0.000 0.812 75 L CB 0.761 42.399 42.059 -0.702 0.000 1.331 75 L HN 0.194 nan 8.230 nan 0.000 0.450 76 D N 0.819 121.301 120.400 0.137 0.000 2.398 76 D HA 0.122 4.762 4.640 -0.001 0.000 0.250 76 D C 0.769 177.183 176.300 0.190 0.000 1.287 76 D CA 0.065 54.166 54.000 0.170 0.000 0.992 76 D CB 1.391 42.305 40.800 0.190 0.000 1.071 76 D HN 0.588 nan 8.370 nan 0.000 0.514 77 A N 3.419 126.286 122.820 0.079 0.000 2.234 77 A HA -0.016 4.303 4.320 -0.001 0.000 0.216 77 A C 1.875 179.514 177.584 0.092 0.000 1.167 77 A CA 1.511 53.585 52.037 0.062 0.000 0.698 77 A CB -0.017 18.990 19.000 0.012 0.000 0.779 77 A HN 0.566 nan 8.150 nan 0.000 0.475 78 A N -2.036 120.854 122.820 0.116 0.000 2.115 78 A HA 0.313 4.632 4.320 -0.001 0.000 0.211 78 A C 0.740 178.403 177.584 0.133 0.000 1.169 78 A CA -0.238 51.857 52.037 0.097 0.000 0.787 78 A CB -0.318 18.726 19.000 0.072 0.000 0.858 78 A HN 0.463 nan 8.150 nan 0.000 0.474 79 Y N 0.837 121.168 120.300 0.053 0.000 2.712 79 Y HA 0.286 4.835 4.550 -0.001 0.000 0.333 79 Y C -0.232 175.686 175.900 0.030 0.000 1.225 79 Y CA 0.200 58.300 58.100 0.000 0.000 1.499 79 Y CB 0.513 38.910 38.460 -0.106 0.000 1.288 79 Y HN -0.043 nan 8.280 nan 0.000 0.575 80 V N 9.363 128.917 119.914 -0.600 0.000 2.357 80 V HA 0.323 4.442 4.120 -0.001 0.000 0.284 80 V C -2.154 173.483 176.094 -0.761 0.000 1.018 80 V CA -1.865 60.161 62.300 -0.457 0.000 0.841 80 V CB 1.218 32.883 31.823 -0.265 0.000 0.991 80 V HN 0.717 nan 8.190 nan 0.000 0.437 81 P HA 0.233 nan 4.420 nan 0.000 0.279 81 P C -0.187 177.023 177.300 -0.150 0.000 1.239 81 P CA -0.075 62.869 63.100 -0.259 0.000 0.789 81 P CB 0.840 32.563 31.700 0.038 0.000 0.933 82 S N 2.066 117.710 115.700 -0.094 0.000 2.562 82 S HA 0.103 4.573 4.470 -0.001 0.000 0.281 82 S C 0.905 175.497 174.600 -0.012 0.000 1.333 82 S CA -0.237 57.934 58.200 -0.048 0.000 1.052 82 S CB 0.077 63.268 63.200 -0.014 0.000 0.884 82 S HN 0.290 nan 8.310 nan 0.000 0.506 83 R N 1.624 122.117 120.500 -0.012 0.000 2.362 83 R HA 0.153 4.492 4.340 -0.001 0.000 0.227 83 R C 0.247 176.550 176.300 0.005 0.000 0.905 83 R CA -0.138 55.961 56.100 -0.001 0.000 1.067 83 R CB 0.043 30.339 30.300 -0.007 0.000 1.078 83 R HN 0.755 nan 8.270 nan 0.000 0.516 84 E N 1.451 121.656 120.200 0.008 0.000 2.820 84 E HA -0.019 4.330 4.350 -0.001 0.000 0.251 84 E C 0.273 176.885 176.600 0.020 0.000 0.944 84 E CA 0.841 57.249 56.400 0.014 0.000 0.955 84 E CB 0.239 29.949 29.700 0.018 0.000 0.904 84 E HN 0.405 nan 8.360 nan 0.000 0.513 88 A N 0.809 123.567 122.820 -0.103 0.000 2.564 88 A HA 0.372 4.691 4.320 -0.001 0.000 0.279 88 A C 1.597 179.274 177.584 0.156 0.000 1.232 88 A CA -0.223 51.871 52.037 0.095 0.000 0.950 88 A CB 0.158 19.250 19.000 0.153 0.000 1.138 88 A HN 0.089 nan 8.150 nan 0.000 0.526 89 L N -1.045 120.102 121.223 -0.126 0.000 2.130 89 L HA 0.087 4.426 4.340 -0.001 0.000 0.200 89 L C 0.188 176.958 176.870 -0.167 0.000 1.075 89 L CA 0.667 55.456 54.840 -0.086 0.000 0.768 89 L CB -0.254 41.716 42.059 -0.148 0.000 0.933 89 L HN 0.684 nan 8.230 nan 0.000 0.451 90 H N 0.118 118.841 119.070 -0.579 0.000 2.847 90 H HA -0.134 4.421 4.556 -0.001 0.000 0.336 90 H C -0.698 173.656 175.328 -1.623 0.000 1.221 90 H CA 0.198 55.397 56.048 -1.415 0.000 1.162 90 H CB -1.620 27.837 29.762 -0.508 0.000 1.566 90 H HN 0.068 nan 8.280 nan 0.000 0.430 91 I N 0.572 120.440 120.570 -1.169 0.000 3.042 91 I HA 0.556 4.725 4.170 -0.001 0.000 0.310 91 I C 0.625 176.668 176.117 -0.122 0.000 1.117 91 I CA -0.664 60.362 61.300 -0.456 0.000 1.003 91 I CB 2.300 40.238 38.000 -0.103 0.000 1.228 91 I HN 0.474 nan 8.210 nan 0.000 0.443 92 S N 1.026 116.837 115.700 0.184 0.000 2.656 92 S HA 0.935 5.404 4.470 -0.001 0.000 0.265 92 S C -0.719 173.921 174.600 0.065 0.000 1.132 92 S CA -0.438 57.917 58.200 0.258 0.000 0.819 92 S CB 1.817 65.418 63.200 0.668 0.000 1.119 92 S HN 1.265 nan 8.310 nan 0.000 0.476 93 G N -0.417 108.371 108.800 -0.019 0.000 2.547 93 G HA2 0.780 4.739 3.960 -0.001 0.000 0.291 93 G HA3 0.780 4.739 3.960 -0.001 0.000 0.291 93 G C -0.916 174.137 174.900 0.256 0.000 1.471 93 G CA 0.126 45.190 45.100 -0.060 0.000 0.798 93 G HN 2.031 nan 8.290 nan 0.000 0.504 94 S N -1.465 114.431 115.700 0.326 0.000 2.671 94 S HA 0.823 5.293 4.470 -0.001 0.000 0.270 94 S C -0.043 174.761 174.600 0.339 0.000 1.166 94 S CA 0.185 58.640 58.200 0.424 0.000 0.868 94 S CB 0.809 64.377 63.200 0.613 0.000 1.190 94 S HN 2.234 nan 8.310 nan 0.000 0.494 95 S N 0.891 116.749 115.700 0.263 0.000 2.713 95 S HA 0.827 5.296 4.470 -0.001 0.000 0.277 95 S C 0.726 175.331 174.600 0.009 0.000 1.168 95 S CA -0.334 57.944 58.200 0.131 0.000 0.994 95 S CB 0.292 63.552 63.200 0.100 0.000 1.054 95 S HN 1.892 nan 8.310 nan 0.000 0.555 96 A N 0.340 123.056 122.820 -0.174 0.000 2.475 96 A HA 0.532 4.851 4.320 -0.001 0.000 0.239 96 A C -0.118 177.298 177.584 -0.279 0.000 1.087 96 A CA -0.154 51.589 52.037 -0.490 0.000 0.779 96 A CB -0.823 17.969 19.000 -0.346 0.000 1.036 96 A HN 1.240 nan 8.150 nan 0.000 0.506 97 F N -1.850 118.070 119.950 -0.050 0.000 2.645 97 F HA 0.680 5.206 4.527 -0.001 0.000 0.310 97 F C 0.297 176.169 175.800 0.121 0.000 1.102 97 F CA -0.575 57.433 58.000 0.014 0.000 0.952 97 F CB 0.508 39.490 39.000 -0.030 0.000 1.326 97 F HN 0.720 nan 8.300 nan 0.000 0.456 98 T N -2.241 112.528 114.554 0.360 0.000 2.771 98 T HA 0.451 4.800 4.350 -0.001 0.000 0.290 98 T C -2.273 172.549 174.700 0.204 0.000 1.005 98 T CA -1.540 60.740 62.100 0.299 0.000 0.944 98 T CB 1.205 70.162 68.868 0.148 0.000 1.147 98 T HN 0.446 nan 8.240 nan 0.000 0.534 99 P HA 0.237 nan 4.420 nan 0.000 0.222 99 P C 1.503 178.743 177.300 -0.101 0.000 1.157 99 P CA 0.765 63.796 63.100 -0.115 0.000 0.816 99 P CB -0.246 31.334 31.700 -0.200 0.000 0.813 100 A N -0.151 122.634 122.820 -0.058 0.000 1.969 100 A HA -0.218 4.101 4.320 -0.001 0.000 0.218 100 A C 2.114 179.646 177.584 -0.088 0.000 1.169 100 A CA 1.470 53.468 52.037 -0.066 0.000 0.635 100 A CB -1.043 17.934 19.000 -0.037 0.000 0.810 100 A HN 0.196 nan 8.150 nan 0.000 0.445 101 Q N -0.832 118.925 119.800 -0.071 0.000 2.163 101 Q HA 0.133 4.472 4.340 -0.001 0.000 0.198 101 Q C 2.023 177.856 176.000 -0.278 0.000 0.954 101 Q CA 0.665 56.400 55.803 -0.115 0.000 0.851 101 Q CB -0.172 28.559 28.738 -0.012 0.000 0.928 101 Q HN 0.625 nan 8.270 nan 0.000 0.459 102 L N 0.964 121.960 121.223 -0.378 0.000 2.131 102 L HA -0.180 4.159 4.340 -0.001 0.000 0.210 102 L C 2.402 179.026 176.870 -0.411 0.000 1.092 102 L CA 1.045 55.487 54.840 -0.663 0.000 0.759 102 L CB -0.107 41.529 42.059 -0.705 0.000 0.903 102 L HN 0.173 nan 8.230 nan 0.000 0.435 103 K N 0.243 120.482 120.400 -0.268 0.000 2.057 103 K HA -0.141 4.178 4.320 -0.001 0.000 0.206 103 K C 1.759 178.239 176.600 -0.199 0.000 1.050 103 K CA 1.106 57.272 56.287 -0.202 0.000 0.935 103 K CB -0.232 32.183 32.500 -0.143 0.000 0.715 103 K HN 0.407 nan 8.250 nan 0.000 0.439 104 N N 0.614 119.191 118.700 -0.204 0.000 2.039 104 N HA -0.139 4.600 4.740 -0.001 0.000 0.193 104 N C 1.874 177.228 175.510 -0.260 0.000 1.044 104 N CA 1.192 54.127 53.050 -0.191 0.000 0.847 104 N CB -0.579 37.805 38.487 -0.172 0.000 1.030 104 N HN -0.072 nan 8.380 nan 0.000 0.422 105 V N 1.380 121.054 119.914 -0.400 0.000 2.828 105 V HA -0.150 3.969 4.120 -0.001 0.000 0.260 105 V C 2.081 177.953 176.094 -0.370 0.000 1.101 105 V CA 1.635 63.605 62.300 -0.550 0.000 1.123 105 V CB -0.833 30.536 31.823 -0.757 0.000 0.704 105 V HN 0.339 nan 8.190 nan 0.000 0.493 106 A N -0.802 121.838 122.820 -0.301 0.000 2.014 106 A HA 0.380 4.700 4.320 -0.001 0.000 0.210 106 A C 2.300 179.784 177.584 -0.167 0.000 1.188 106 A CA 1.084 52.985 52.037 -0.228 0.000 0.731 106 A CB -0.293 18.579 19.000 -0.213 0.000 0.858 106 A HN 0.464 nan 8.150 nan 0.000 0.464 107 A N 0.480 123.211 122.820 -0.148 0.000 1.832 107 A HA -0.130 4.189 4.320 -0.001 0.000 0.214 107 A C 2.088 179.616 177.584 -0.092 0.000 1.200 107 A CA 1.831 53.804 52.037 -0.106 0.000 0.610 107 A CB -0.617 18.329 19.000 -0.091 0.000 0.842 107 A HN 0.398 nan 8.150 nan 0.000 0.444 108 K N -0.454 119.899 120.400 -0.078 0.000 2.173 108 K HA -0.135 4.184 4.320 -0.001 0.000 0.207 108 K C 1.659 178.237 176.600 -0.036 0.000 1.046 108 K CA 1.474 57.748 56.287 -0.022 0.000 0.929 108 K CB -0.294 32.226 32.500 0.034 0.000 0.720 108 K HN 0.516 nan 8.250 nan 0.000 0.453 109 L N 0.092 121.252 121.223 -0.105 0.000 2.492 109 L HA -0.033 4.306 4.340 -0.001 0.000 0.223 109 L C 2.393 179.064 176.870 -0.332 0.000 1.132 109 L CA 0.101 54.778 54.840 -0.271 0.000 0.850 109 L CB -0.146 41.708 42.059 -0.342 0.000 0.966 109 L HN 0.118 nan 8.230 nan 0.000 0.454 110 R N 0.832 121.220 120.500 -0.188 0.000 2.062 110 R HA -0.115 4.224 4.340 -0.001 0.000 0.231 110 R C 1.570 177.806 176.300 -0.107 0.000 1.136 110 R CA 1.038 57.057 56.100 -0.135 0.000 0.948 110 R CB -0.419 29.830 30.300 -0.086 0.000 0.845 110 R HN 0.459 nan 8.270 nan 0.000 0.430 111 E N 0.734 120.886 120.200 -0.080 0.000 2.516 111 E HA -0.178 4.172 4.350 -0.001 0.000 0.206 111 E C 0.891 177.468 176.600 -0.038 0.000 1.107 111 E CA 0.788 57.163 56.400 -0.043 0.000 0.903 111 E CB 0.004 29.691 29.700 -0.022 0.000 0.838 111 E HN 0.305 nan 8.360 nan 0.000 0.574 112 K N -0.222 120.122 120.400 -0.094 0.000 2.521 112 K HA 0.079 4.398 4.320 -0.001 0.000 0.213 112 K C 0.071 176.694 176.600 0.037 0.000 1.223 112 K CA 0.419 56.677 56.287 -0.048 0.000 1.013 112 K CB 1.442 33.867 32.500 -0.125 0.000 1.017 112 K HN 0.085 nan 8.250 nan 0.000 0.591 113 T N -3.639 110.906 114.554 -0.015 0.000 2.661 113 T HA 0.546 4.895 4.350 -0.001 0.000 0.305 113 T C -0.560 174.168 174.700 0.046 0.000 1.441 113 T CA -0.508 61.662 62.100 0.117 0.000 0.999 113 T CB 1.678 70.719 68.868 0.288 0.000 1.650 113 T HN -0.138 nan 8.240 nan 0.000 0.489 114 A N -0.593 122.273 122.820 0.076 0.000 2.716 114 A HA 0.763 5.082 4.320 -0.001 0.000 0.252 114 A C 0.871 178.490 177.584 0.060 0.000 1.144 114 A CA 0.355 52.418 52.037 0.045 0.000 0.995 114 A CB -0.203 18.819 19.000 0.036 0.000 1.252 114 A HN 1.277 nan 8.150 nan 0.000 0.593 115 G N 0.863 109.719 108.800 0.093 0.000 2.508 115 G HA2 0.504 4.463 3.960 -0.001 0.000 0.278 115 G HA3 0.504 4.463 3.960 -0.001 0.000 0.278 115 G C -2.438 172.541 174.900 0.131 0.000 1.389 115 G CA -1.284 43.874 45.100 0.097 0.000 1.050 115 G HN 0.138 nan 8.290 nan 0.000 0.522 116 P HA 0.254 nan 4.420 nan 0.000 0.281 116 P C -0.348 177.175 177.300 0.371 0.000 1.286 116 P CA 0.055 63.290 63.100 0.225 0.000 0.772 116 P CB 0.796 32.659 31.700 0.272 0.000 0.862 117 I N 4.703 125.430 120.570 0.262 0.000 2.474 117 I HA 0.164 4.333 4.170 -0.001 0.000 0.287 117 I C 0.308 176.682 176.117 0.427 0.000 1.048 117 I CA -0.396 61.106 61.300 0.336 0.000 1.383 117 I CB 0.217 38.287 38.000 0.117 0.000 1.412 117 I HN 0.305 nan 8.210 nan 0.000 0.531 118 Y N 2.944 123.379 120.300 0.226 0.000 2.487 118 Y HA 0.300 4.849 4.550 -0.001 0.000 0.337 118 Y C -0.113 175.897 175.900 0.184 0.000 1.076 118 Y CA -1.474 56.743 58.100 0.194 0.000 1.115 118 Y CB 1.355 39.934 38.460 0.199 0.000 1.235 118 Y HN 0.463 nan 8.280 nan 0.000 0.468 119 D N 1.246 121.829 120.400 0.305 0.000 2.462 119 D HA 0.413 5.052 4.640 -0.001 0.000 0.249 119 D C -1.682 174.657 176.300 0.065 0.000 1.117 119 D CA -0.212 53.956 54.000 0.281 0.000 0.900 119 D CB 0.540 41.565 40.800 0.375 0.000 1.039 119 D HN 0.212 nan 8.370 nan 0.000 0.516 120 V N 4.233 124.109 119.914 -0.064 0.000 2.368 120 V HA 0.204 4.323 4.120 -0.001 0.000 0.266 120 V C 0.224 176.042 176.094 -0.460 0.000 1.045 120 V CA -0.699 61.428 62.300 -0.289 0.000 0.899 120 V CB 1.129 32.692 31.823 -0.433 0.000 1.006 120 V HN 0.564 nan 8.190 nan 0.000 0.470 121 D N 5.180 125.231 120.400 -0.581 0.000 2.347 121 D HA 0.241 4.880 4.640 -0.001 0.000 0.235 121 D C 0.504 176.537 176.300 -0.445 0.000 1.149 121 D CA -0.212 53.441 54.000 -0.580 0.000 0.850 121 D CB 1.578 42.228 40.800 -0.249 0.000 1.061 121 D HN 0.475 nan 8.370 nan 0.000 0.487 122 L N 3.416 124.390 121.223 -0.414 0.000 2.667 122 L HA 0.237 4.577 4.340 -0.001 0.000 0.232 122 L C 0.927 177.650 176.870 -0.245 0.000 1.138 122 L CA -0.184 54.421 54.840 -0.391 0.000 0.921 122 L CB 0.061 41.864 42.059 -0.427 0.000 1.180 122 L HN 0.055 nan 8.230 nan 0.000 0.487 123 R N 1.015 121.405 120.500 -0.184 0.000 2.210 123 R HA 0.060 4.399 4.340 -0.001 0.000 0.338 123 R C 0.910 177.168 176.300 -0.071 0.000 1.062 123 R CA -0.106 55.899 56.100 -0.159 0.000 0.902 123 R CB 0.928 31.029 30.300 -0.332 0.000 1.050 123 R HN 0.179 nan 8.270 nan 0.000 0.461 124 Q N 2.632 122.389 119.800 -0.071 0.000 2.230 124 Q HA -0.102 4.237 4.340 -0.001 0.000 0.202 124 Q C 0.340 176.352 176.000 0.020 0.000 0.963 124 Q CA 0.883 56.663 55.803 -0.038 0.000 0.866 124 Q CB 0.387 29.085 28.738 -0.067 0.000 0.931 124 Q HN 0.579 nan 8.270 nan 0.000 0.452 125 E N 0.911 121.125 120.200 0.023 0.000 2.418 125 E HA 0.038 4.387 4.350 -0.001 0.000 0.261 125 E C -0.813 175.914 176.600 0.211 0.000 1.070 125 E CA 0.072 56.518 56.400 0.077 0.000 0.931 125 E CB 0.707 30.433 29.700 0.043 0.000 0.954 125 E HN -0.041 nan 8.360 nan 0.000 0.439 126 S N 2.777 118.602 115.700 0.209 0.000 2.510 126 S HA 0.182 4.651 4.470 -0.001 0.000 0.279 126 S C 0.044 174.859 174.600 0.358 0.000 1.284 126 S CA -0.417 57.922 58.200 0.232 0.000 1.059 126 S CB -0.086 63.200 63.200 0.143 0.000 0.901 126 S HN 0.633 nan 8.310 nan 0.000 0.491 127 H N 0.103 119.244 119.070 0.118 0.000 2.966 127 H HA 0.881 5.436 4.556 -0.001 0.000 0.330 127 H C 0.082 175.405 175.328 -0.009 0.000 1.292 127 H CA -0.818 55.284 56.048 0.089 0.000 1.127 127 H CB 1.150 30.910 29.762 -0.002 0.000 1.863 127 H HN 0.759 nan 8.280 nan 0.000 0.543 128 G N -0.539 108.125 108.800 -0.228 0.000 2.441 128 G HA2 0.337 4.296 3.960 -0.001 0.000 0.225 128 G HA3 0.337 4.296 3.960 -0.001 0.000 0.225 128 G C -2.322 172.165 174.900 -0.688 0.000 1.200 128 G CA -0.813 44.082 45.100 -0.341 0.000 0.947 128 G HN 0.493 nan 8.290 nan 0.000 0.484 129 Y N -0.293 119.917 120.300 -0.151 0.000 2.315 129 Y HA 0.588 5.137 4.550 -0.001 0.000 0.324 129 Y C -0.713 175.068 175.900 -0.199 0.000 1.062 129 Y CA -0.759 57.252 58.100 -0.148 0.000 1.159 129 Y CB 2.097 40.503 38.460 -0.090 0.000 1.145 129 Y HN 0.292 nan 8.280 nan 0.000 0.442 130 L N 4.376 125.492 121.223 -0.177 0.000 2.264 130 L HA 0.358 4.697 4.340 -0.001 0.000 0.287 130 L C 0.017 176.822 176.870 -0.108 0.000 1.039 130 L CA -0.535 54.175 54.840 -0.217 0.000 0.829 130 L CB 0.229 42.058 42.059 -0.383 0.000 1.211 130 L HN 0.676 nan 8.230 nan 0.000 0.427 131 D N 3.293 123.652 120.400 -0.069 0.000 2.911 131 D HA -0.189 4.450 4.640 -0.001 0.000 0.227 131 D C 1.311 177.611 176.300 0.000 0.000 1.164 131 D CA 1.567 55.544 54.000 -0.038 0.000 0.782 131 D CB -1.009 39.764 40.800 -0.045 0.000 1.094 131 D HN 1.034 nan 8.370 nan 0.000 0.425 132 G N -1.186 107.646 108.800 0.053 0.000 2.179 132 G HA2 -0.336 3.623 3.960 -0.001 0.000 0.260 132 G HA3 -0.336 3.623 3.960 -0.001 0.000 0.260 132 G C 0.363 175.383 174.900 0.200 0.000 0.977 132 G CA 0.190 45.361 45.100 0.118 0.000 0.641 132 G HN 0.547 nan 8.290 nan 0.000 0.533 133 I N 3.190 123.817 120.570 0.096 0.000 2.325 133 I HA 0.287 4.456 4.170 -0.001 0.000 0.291 133 I C -1.683 174.404 176.117 -0.049 0.000 1.019 133 I CA -2.371 58.948 61.300 0.031 0.000 1.302 133 I CB 1.379 39.356 38.000 -0.037 0.000 1.401 133 I HN -0.099 nan 8.210 nan 0.000 0.485 134 P HA 0.088 nan 4.420 nan 0.000 0.271 134 P C -0.729 176.428 177.300 -0.238 0.000 1.233 134 P CA 0.109 63.017 63.100 -0.321 0.000 0.764 134 P CB 0.907 32.522 31.700 -0.141 0.000 0.825 135 V N 0.918 120.659 119.914 -0.288 0.000 3.114 135 V HA 0.882 5.001 4.120 -0.001 0.000 0.308 135 V C -0.555 175.626 176.094 0.144 0.000 1.168 135 V CA -0.977 61.289 62.300 -0.056 0.000 1.015 135 V CB 2.052 33.815 31.823 -0.099 0.000 1.050 135 V HN 0.642 nan 8.190 nan 0.000 0.433 136 S N 1.598 117.510 115.700 0.353 0.000 2.627 136 S HA 0.625 5.094 4.470 -0.001 0.000 0.283 136 S C -1.143 173.727 174.600 0.450 0.000 1.127 136 S CA -0.603 57.853 58.200 0.428 0.000 0.863 136 S CB 2.144 65.472 63.200 0.214 0.000 1.121 136 S HN 1.330 nan 8.310 nan 0.000 0.479 137 W N 2.776 124.037 121.300 -0.066 0.000 2.311 137 W HA 0.404 5.063 4.660 -0.001 0.000 0.317 137 W C -1.746 174.624 176.519 -0.249 0.000 1.065 137 W CA -0.765 56.304 57.345 -0.459 0.000 1.364 137 W CB 0.607 29.689 29.460 -0.629 0.000 1.233 137 W HN 0.829 nan 8.180 nan 0.000 0.409 138 Y N 5.428 125.297 120.300 -0.719 0.000 2.327 138 Y HA 0.516 5.065 4.550 -0.001 0.000 0.336 138 Y C 0.263 175.605 175.900 -0.929 0.000 1.035 138 Y CA 0.164 57.866 58.100 -0.662 0.000 1.165 138 Y CB 0.898 39.035 38.460 -0.539 0.000 1.181 138 Y HN 0.387 nan 8.280 nan 0.000 0.494 139 G N 4.601 112.837 108.800 -0.940 0.000 2.473 139 G HA2 0.305 4.265 3.960 -0.001 0.000 0.321 139 G HA3 0.305 4.265 3.960 -0.001 0.000 0.321 139 G C -1.237 173.349 174.900 -0.524 0.000 1.200 139 G CA -0.948 43.868 45.100 -0.472 0.000 0.963 139 G HN 0.701 nan 8.290 nan 0.000 0.483 140 E N 0.317 120.518 120.200 0.002 0.000 2.568 140 E HA 0.001 4.350 4.350 -0.001 0.000 0.262 140 E C 0.285 176.731 176.600 -0.258 0.000 0.961 140 E CA 0.584 56.988 56.400 0.006 0.000 0.945 140 E CB 0.400 30.182 29.700 0.135 0.000 0.924 140 E HN 0.586 nan 8.360 nan 0.000 0.467 141 R N 2.037 122.333 120.500 -0.340 0.000 3.989 141 R HA -0.242 4.097 4.340 -0.001 0.000 0.377 141 R C -0.142 175.867 176.300 -0.485 0.000 1.158 141 R CA 0.760 56.500 56.100 -0.600 0.000 1.035 141 R CB -1.644 27.602 30.300 -1.756 0.000 1.557 141 R HN 0.845 nan 8.270 nan 0.000 0.551 142 D N -1.985 118.057 120.400 -0.596 0.000 2.772 142 D HA -0.183 4.456 4.640 -0.001 0.000 0.233 142 D C -0.333 175.935 176.300 -0.053 0.000 1.143 142 D CA 1.449 55.198 54.000 -0.418 0.000 0.700 142 D CB -0.708 40.039 40.800 -0.089 0.000 1.076 142 D HN 0.527 nan 8.370 nan 0.000 0.430 143 W N -0.097 121.011 121.300 -0.321 0.000 3.067 143 W HA 0.666 5.325 4.660 -0.001 0.000 0.417 143 W C 1.884 178.334 176.519 -0.115 0.000 1.029 143 W CA -0.004 57.202 57.345 -0.232 0.000 1.992 143 W CB -0.819 28.422 29.460 -0.366 0.000 1.122 143 W HN 0.275 nan 8.180 nan 0.000 0.681 144 A N 0.832 123.681 122.820 0.048 0.000 1.986 144 A HA -0.217 4.103 4.320 -0.001 0.000 0.220 144 A C 1.645 179.267 177.584 0.065 0.000 1.171 144 A CA 1.709 53.773 52.037 0.044 0.000 0.640 144 A CB -0.234 18.759 19.000 -0.012 0.000 0.811 144 A HN 0.138 nan 8.150 nan 0.000 0.451 145 N N -0.494 118.225 118.700 0.032 0.000 2.273 145 N HA 0.182 4.921 4.740 -0.001 0.000 0.231 145 N C -0.314 175.166 175.510 -0.049 0.000 1.134 145 N CA -0.321 52.733 53.050 0.006 0.000 0.856 145 N CB 0.182 38.673 38.487 0.006 0.000 1.068 145 N HN 0.391 nan 8.380 nan 0.000 0.510 146 L N 0.547 121.717 121.223 -0.088 0.000 2.525 146 L HA 0.248 4.587 4.340 -0.001 0.000 0.278 146 L C 1.387 178.180 176.870 -0.127 0.000 1.218 146 L CA 1.092 55.804 54.840 -0.214 0.000 0.878 146 L CB 0.021 41.848 42.059 -0.388 0.000 1.127 146 L HN 0.471 nan 8.230 nan 0.000 0.492 147 G N 2.765 111.486 108.800 -0.131 0.000 2.205 147 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.261 147 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.261 147 G C 0.519 175.398 174.900 -0.035 0.000 0.980 147 G CA 0.443 45.500 45.100 -0.072 0.000 0.632 147 G HN 0.618 nan 8.290 nan 0.000 0.533 148 K N 1.746 122.124 120.400 -0.035 0.000 2.276 148 K HA 0.481 4.800 4.320 -0.001 0.000 0.283 148 K C 1.248 177.841 176.600 -0.012 0.000 1.044 148 K CA 0.331 56.608 56.287 -0.015 0.000 0.944 148 K CB 1.223 33.712 32.500 -0.018 0.000 1.012 148 K HN 0.486 nan 8.250 nan 0.000 0.472 149 S N 1.588 117.296 115.700 0.014 0.000 2.612 149 S HA -0.122 4.347 4.470 -0.001 0.000 0.253 149 S C 1.355 175.965 174.600 0.017 0.000 1.346 149 S CA -0.014 58.203 58.200 0.028 0.000 0.976 149 S CB 0.882 64.122 63.200 0.067 0.000 0.949 149 S HN 0.767 nan 8.310 nan 0.000 0.584 150 Q N 0.122 119.937 119.800 0.024 0.000 1.993 150 Q HA -0.228 4.111 4.340 -0.001 0.000 0.202 150 Q C 2.187 178.194 176.000 0.012 0.000 0.984 150 Q CA 2.187 57.992 55.803 0.002 0.000 0.837 150 Q CB -0.678 28.057 28.738 -0.006 0.000 0.902 150 Q HN 1.013 nan 8.270 nan 0.000 0.423 151 H N 0.009 119.067 119.070 -0.020 0.000 2.394 151 H HA -0.156 4.399 4.556 -0.001 0.000 0.297 151 H C 1.762 177.078 175.328 -0.019 0.000 1.113 151 H CA 2.235 58.272 56.048 -0.018 0.000 1.277 151 H CB -0.014 29.744 29.762 -0.006 0.000 1.370 151 H HN 0.435 nan 8.280 nan 0.000 0.506 152 E N -0.476 119.634 120.200 -0.149 0.000 2.106 152 E HA -0.121 4.228 4.350 -0.001 0.000 0.192 152 E C 2.326 178.827 176.600 -0.164 0.000 0.984 152 E CA 0.748 57.037 56.400 -0.185 0.000 0.806 152 E CB -0.153 29.541 29.700 -0.011 0.000 0.750 152 E HN 0.671 nan 8.360 nan 0.000 0.458 153 A N 0.656 123.413 122.820 -0.106 0.000 1.872 153 A HA -0.119 4.200 4.320 -0.001 0.000 0.214 153 A C 2.105 179.628 177.584 -0.102 0.000 1.187 153 A CA 0.772 52.765 52.037 -0.074 0.000 0.614 153 A CB -0.561 18.415 19.000 -0.041 0.000 0.826 153 A HN 0.166 nan 8.150 nan 0.000 0.442 154 L N -0.467 120.680 121.223 -0.128 0.000 2.042 154 L HA -0.255 4.085 4.340 -0.001 0.000 0.210 154 L C 3.096 179.839 176.870 -0.213 0.000 1.076 154 L CA 1.163 55.922 54.840 -0.136 0.000 0.749 154 L CB -0.508 41.484 42.059 -0.113 0.000 0.893 154 L HN 0.451 nan 8.230 nan 0.000 0.432 155 A N -0.362 122.270 122.820 -0.314 0.000 1.865 155 A HA -0.321 3.998 4.320 -0.001 0.000 0.217 155 A C 2.166 179.530 177.584 -0.367 0.000 1.191 155 A CA 2.190 53.992 52.037 -0.392 0.000 0.623 155 A CB -0.782 17.984 19.000 -0.390 0.000 0.826 155 A HN 0.509 nan 8.150 nan 0.000 0.444 156 D N -0.655 119.641 120.400 -0.173 0.000 2.123 156 D HA -0.212 4.427 4.640 -0.001 0.000 0.196 156 D C 1.903 178.148 176.300 -0.091 0.000 0.992 156 D CA 1.663 55.619 54.000 -0.074 0.000 0.833 156 D CB -0.188 40.590 40.800 -0.036 0.000 0.954 156 D HN 0.684 nan 8.370 nan 0.000 0.455 157 E N 0.151 120.293 120.200 -0.097 0.000 2.051 157 E HA -0.180 4.169 4.350 -0.001 0.000 0.192 157 E C 2.423 178.973 176.600 -0.084 0.000 0.991 157 E CA 0.548 56.911 56.400 -0.061 0.000 0.799 157 E CB 0.064 29.724 29.700 -0.068 0.000 0.748 157 E HN 0.122 nan 8.360 nan 0.000 0.449 158 R N -0.452 119.945 120.500 -0.172 0.000 2.094 158 R HA -0.171 4.168 4.340 -0.001 0.000 0.239 158 R C 2.445 178.685 176.300 -0.099 0.000 1.137 158 R CA 1.878 57.864 56.100 -0.189 0.000 0.943 158 R CB -0.435 29.667 30.300 -0.330 0.000 0.850 158 R HN 0.442 nan 8.270 nan 0.000 0.433 159 H N -0.047 119.023 119.070 -0.001 0.000 2.326 159 H HA -0.024 4.531 4.556 -0.001 0.000 0.301 159 H C 2.238 177.558 175.328 -0.013 0.000 1.081 159 H CA 1.121 57.180 56.048 0.019 0.000 1.334 159 H CB -0.182 29.573 29.762 -0.013 0.000 1.385 159 H HN 0.178 nan 8.280 nan 0.000 0.504 160 R N -0.017 120.514 120.500 0.052 0.000 2.080 160 R HA -0.122 4.218 4.340 -0.001 0.000 0.236 160 R C 2.352 178.694 176.300 0.070 0.000 1.137 160 R CA 0.876 56.962 56.100 -0.024 0.000 0.943 160 R CB -0.480 29.739 30.300 -0.136 0.000 0.846 160 R HN 0.115 nan 8.270 nan 0.000 0.431 161 L N 0.326 121.600 121.223 0.084 0.000 1.970 161 L HA -0.227 4.113 4.340 -0.001 0.000 0.212 161 L C 2.537 179.412 176.870 0.008 0.000 1.071 161 L CA 2.169 57.027 54.840 0.030 0.000 0.751 161 L CB -1.257 40.802 42.059 0.000 0.000 0.889 161 L HN 0.270 nan 8.230 nan 0.000 0.432 162 H N -0.117 118.943 119.070 -0.017 0.000 2.289 162 H HA -0.165 4.390 4.556 -0.001 0.000 0.296 162 H C 1.927 177.250 175.328 -0.009 0.000 1.091 162 H CA 1.934 57.973 56.048 -0.015 0.000 1.274 162 H CB -0.433 29.339 29.762 0.016 0.000 1.364 162 H HN 0.304 nan 8.280 nan 0.000 0.490 163 A N 0.415 122.969 122.820 -0.444 0.000 2.139 163 A HA -0.073 4.246 4.320 -0.001 0.000 0.221 163 A C 2.428 179.877 177.584 -0.224 0.000 1.159 163 A CA 1.720 53.519 52.037 -0.397 0.000 0.662 163 A CB -1.152 17.744 19.000 -0.174 0.000 0.796 163 A HN 0.719 nan 8.150 nan 0.000 0.463 164 A N -1.554 121.171 122.820 -0.159 0.000 2.267 164 A HA 0.466 4.786 4.320 -0.001 0.000 0.213 164 A C 0.700 178.199 177.584 -0.141 0.000 1.192 164 A CA -0.236 51.738 52.037 -0.106 0.000 0.851 164 A CB -0.215 18.718 19.000 -0.113 0.000 0.881 164 A HN 0.445 nan 8.150 nan 0.000 0.494 165 L N 0.597 121.709 121.223 -0.184 0.000 2.453 165 L HA 0.169 4.508 4.340 -0.001 0.000 0.272 165 L C 0.875 177.627 176.870 -0.197 0.000 1.182 165 L CA 1.070 55.751 54.840 -0.265 0.000 0.858 165 L CB -0.614 41.279 42.059 -0.277 0.000 1.120 165 L HN 0.575 nan 8.230 nan 0.000 0.474 166 H N 1.436 120.488 119.070 -0.030 0.000 3.612 166 H HA -0.196 4.359 4.556 -0.001 0.000 0.212 166 H C 0.060 175.378 175.328 -0.017 0.000 1.041 166 H CA 1.422 57.459 56.048 -0.019 0.000 1.205 166 H CB -1.114 28.642 29.762 -0.011 0.000 1.159 166 H HN 0.621 nan 8.280 nan 0.000 0.323 167 K N 0.936 121.367 120.400 0.052 0.000 2.168 167 K HA 0.458 4.777 4.320 -0.001 0.000 0.239 167 K C 0.471 177.097 176.600 0.044 0.000 0.999 167 K CA -0.446 55.868 56.287 0.046 0.000 0.900 167 K CB 1.178 33.694 32.500 0.026 0.000 1.111 167 K HN -0.093 nan 8.250 nan 0.000 0.452 168 T N 1.241 115.830 114.554 0.060 0.000 2.889 168 T HA 0.367 4.717 4.350 -0.001 0.000 0.291 168 T C -0.257 174.509 174.700 0.110 0.000 0.995 168 T CA -0.722 61.422 62.100 0.073 0.000 1.092 168 T CB 0.799 69.710 68.868 0.072 0.000 0.954 168 T HN 0.449 nan 8.240 nan 0.000 0.506 169 V N 0.564 120.557 119.914 0.131 0.000 3.147 169 V HA 0.697 4.817 4.120 -0.001 0.000 0.306 169 V C -1.833 174.429 176.094 0.280 0.000 1.209 169 V CA -1.325 61.108 62.300 0.222 0.000 1.023 169 V CB 1.921 33.837 31.823 0.155 0.000 1.059 169 V HN 0.723 nan 8.190 nan 0.000 0.435 170 Y N 3.618 124.049 120.300 0.219 0.000 2.331 170 Y HA 0.811 5.360 4.550 -0.001 0.000 0.338 170 Y C -0.649 175.384 175.900 0.222 0.000 0.976 170 Y CA -1.986 56.222 58.100 0.179 0.000 1.137 170 Y CB 1.267 39.831 38.460 0.174 0.000 1.172 170 Y HN 0.723 nan 8.280 nan 0.000 0.478 171 I N 6.219 126.736 120.570 -0.089 0.000 2.406 171 I HA 0.779 4.948 4.170 -0.001 0.000 0.290 171 I C -0.582 175.316 176.117 -0.365 0.000 0.999 171 I CA -0.867 60.330 61.300 -0.172 0.000 1.124 171 I CB 1.444 39.407 38.000 -0.061 0.000 1.289 171 I HN 0.765 nan 8.210 nan 0.000 0.441 172 A N 8.264 130.846 122.820 -0.395 0.000 2.606 172 A HA 0.902 5.221 4.320 -0.001 0.000 0.293 172 A C -2.974 174.494 177.584 -0.193 0.000 1.082 172 A CA -1.324 50.524 52.037 -0.314 0.000 0.685 172 A CB 2.268 20.991 19.000 -0.463 0.000 1.284 172 A HN 0.401 nan 8.150 nan 0.000 0.408 173 P HA 0.500 nan 4.420 nan 0.000 0.292 173 P C -0.824 176.411 177.300 -0.109 0.000 1.283 173 P CA -0.298 62.740 63.100 -0.104 0.000 0.835 173 P CB 1.000 32.666 31.700 -0.057 0.000 1.017 174 L N 1.992 123.122 121.223 -0.154 0.000 2.371 174 L HA 0.445 4.785 4.340 -0.001 0.000 0.272 174 L C 1.504 178.337 176.870 -0.060 0.000 1.124 174 L CA 0.035 54.784 54.840 -0.151 0.000 0.816 174 L CB 0.515 42.397 42.059 -0.295 0.000 1.129 174 L HN 0.531 nan 8.230 nan 0.000 0.448 175 G N 1.070 109.867 108.800 -0.004 0.000 2.940 175 G HA2 0.199 4.159 3.960 -0.001 0.000 0.164 175 G HA3 0.199 4.159 3.960 -0.001 0.000 0.164 175 G C 0.578 175.492 174.900 0.023 0.000 1.326 175 G CA -0.292 44.819 45.100 0.018 0.000 1.020 175 G HN 0.528 nan 8.290 nan 0.000 0.586 176 K N -0.096 120.302 120.400 -0.004 0.000 1.988 176 K HA -0.192 4.127 4.320 -0.001 0.000 0.221 176 K C 2.058 178.653 176.600 -0.008 0.000 1.053 176 K CA 2.129 58.379 56.287 -0.062 0.000 0.959 176 K CB -0.906 31.481 32.500 -0.188 0.000 0.728 176 K HN 0.545 nan 8.250 nan 0.000 0.447 177 H N 0.853 119.940 119.070 0.028 0.000 2.560 177 H HA -0.017 4.538 4.556 -0.001 0.000 0.283 177 H C 0.311 175.675 175.328 0.060 0.000 1.028 177 H CA 1.151 57.224 56.048 0.041 0.000 1.221 177 H CB 0.253 30.036 29.762 0.035 0.000 1.363 177 H HN 0.197 nan 8.280 nan 0.000 0.594 178 K N -0.738 119.760 120.400 0.162 0.000 3.423 178 K HA -0.129 4.190 4.320 -0.001 0.000 0.306 178 K C -0.289 176.369 176.600 0.097 0.000 1.331 178 K CA 0.302 56.653 56.287 0.107 0.000 0.905 178 K CB -1.659 30.952 32.500 0.186 0.000 1.332 178 K HN 0.309 nan 8.250 nan 0.000 0.473 179 L N 0.163 121.458 121.223 0.120 0.000 2.313 179 L HA 0.480 4.819 4.340 -0.001 0.000 0.268 179 L C -2.080 174.837 176.870 0.079 0.000 1.010 179 L CA -2.461 52.452 54.840 0.123 0.000 0.814 179 L CB 1.189 43.289 42.059 0.068 0.000 1.304 179 L HN -0.270 nan 8.230 nan 0.000 0.441 180 P HA 0.026 nan 4.420 nan 0.000 0.262 180 P C -1.248 176.117 177.300 0.108 0.000 1.182 180 P CA 0.387 63.538 63.100 0.084 0.000 0.761 180 P CB 0.367 32.175 31.700 0.179 0.000 0.795 181 E N 2.372 122.616 120.200 0.074 0.000 2.220 181 E HA 0.435 4.785 4.350 -0.001 0.000 0.256 181 E C 0.718 177.373 176.600 0.091 0.000 0.881 181 E CA -0.456 55.996 56.400 0.087 0.000 0.766 181 E CB 1.209 30.944 29.700 0.058 0.000 1.187 181 E HN 0.622 nan 8.360 nan 0.000 0.419 182 G N 3.090 111.972 108.800 0.136 0.000 2.591 182 G HA2 -0.169 3.791 3.960 -0.001 0.000 0.298 182 G HA3 -0.169 3.791 3.960 -0.001 0.000 0.298 182 G C 0.669 175.694 174.900 0.209 0.000 1.195 182 G CA -0.116 45.074 45.100 0.150 0.000 0.989 182 G HN 1.390 nan 8.290 nan 0.000 0.551 183 G N -0.878 107.995 108.800 0.121 0.000 2.443 183 G HA2 0.541 4.501 3.960 -0.001 0.000 0.209 183 G HA3 0.541 4.501 3.960 -0.001 0.000 0.209 183 G C -0.265 174.721 174.900 0.143 0.000 1.176 183 G CA 1.165 46.307 45.100 0.070 0.000 1.074 183 G HN 2.734 nan 8.290 nan 0.000 0.577 184 E N -2.625 117.684 120.200 0.182 0.000 2.409 184 E HA 0.578 4.927 4.350 -0.001 0.000 0.280 184 E C -1.393 175.362 176.600 0.259 0.000 1.079 184 E CA -0.612 55.901 56.400 0.189 0.000 0.840 184 E CB 1.851 31.606 29.700 0.093 0.000 1.309 184 E HN 1.893 nan 8.360 nan 0.000 0.447 185 V N 1.118 121.152 119.914 0.200 0.000 2.540 185 V HA 0.880 4.999 4.120 -0.001 0.000 0.302 185 V C -1.263 174.893 176.094 0.103 0.000 1.035 185 V CA -0.235 62.178 62.300 0.188 0.000 0.873 185 V CB 1.316 33.238 31.823 0.165 0.000 0.992 185 V HN 0.878 nan 8.190 nan 0.000 0.428 186 R N 4.423 124.971 120.500 0.081 0.000 2.817 186 R HA 0.685 5.025 4.340 -0.001 0.000 0.268 186 R C -1.067 175.253 176.300 0.035 0.000 1.027 186 R CA -1.094 55.033 56.100 0.045 0.000 0.928 186 R CB 1.478 31.791 30.300 0.021 0.000 1.228 186 R HN 0.607 nan 8.270 nan 0.000 0.469 187 R N 1.064 121.580 120.500 0.027 0.000 2.198 187 R HA 0.262 4.601 4.340 -0.001 0.000 0.339 187 R C -0.587 175.714 176.300 0.002 0.000 1.020 187 R CA -0.755 55.361 56.100 0.028 0.000 0.864 187 R CB 1.531 31.856 30.300 0.042 0.000 1.105 187 R HN 0.313 nan 8.270 nan 0.000 0.463 188 V N 4.663 124.560 119.914 -0.029 0.000 2.434 188 V HA -0.072 4.047 4.120 -0.001 0.000 0.281 188 V C 1.084 177.110 176.094 -0.112 0.000 1.005 188 V CA 0.647 62.896 62.300 -0.085 0.000 1.089 188 V CB 0.942 32.683 31.823 -0.136 0.000 0.978 188 V HN 0.708 nan 8.190 nan 0.000 0.474 189 Q N 3.260 123.006 119.800 -0.090 0.000 2.396 189 Q HA 0.225 4.564 4.340 -0.001 0.000 0.209 189 Q C 0.625 176.546 176.000 -0.132 0.000 0.906 189 Q CA 0.542 56.289 55.803 -0.094 0.000 0.927 189 Q CB 0.619 29.348 28.738 -0.014 0.000 1.069 189 Q HN 0.749 nan 8.270 nan 0.000 0.523 190 K N -0.289 120.040 120.400 -0.119 0.000 2.502 190 K HA 0.547 4.867 4.320 -0.001 0.000 0.257 190 K C -1.616 174.921 176.600 -0.105 0.000 0.938 190 K CA -0.490 55.737 56.287 -0.100 0.000 0.819 190 K CB 2.220 34.683 32.500 -0.062 0.000 1.333 190 K HN -0.236 nan 8.250 nan 0.000 0.434 191 V N 3.306 123.166 119.914 -0.090 0.000 2.733 191 V HA 0.418 4.537 4.120 -0.001 0.000 0.306 191 V C -1.171 174.897 176.094 -0.043 0.000 1.084 191 V CA -0.668 61.584 62.300 -0.080 0.000 0.905 191 V CB 2.020 33.787 31.823 -0.094 0.000 1.010 191 V HN 0.888 nan 8.190 nan 0.000 0.424 192 Q N 0.958 120.753 119.800 -0.009 0.000 2.565 192 Q HA 0.689 5.029 4.340 -0.001 0.000 0.294 192 Q C -0.861 175.168 176.000 0.049 0.000 1.005 192 Q CA -0.725 55.081 55.803 0.004 0.000 0.771 192 Q CB 2.610 31.340 28.738 -0.012 0.000 1.486 192 Q HN 0.719 nan 8.270 nan 0.000 0.422 193 T N -1.340 113.216 114.554 0.003 0.000 2.927 193 T HA 0.196 4.545 4.350 -0.001 0.000 0.286 193 T C 0.561 175.268 174.700 0.013 0.000 1.040 193 T CA -0.404 61.681 62.100 -0.023 0.000 1.010 193 T CB 1.243 70.031 68.868 -0.132 0.000 1.177 193 T HN 0.534 nan 8.240 nan 0.000 0.546 194 E N 0.665 120.852 120.200 -0.021 0.000 2.023 194 E HA -0.200 4.149 4.350 -0.001 0.000 0.196 194 E C 1.910 178.305 176.600 -0.341 0.000 1.003 194 E CA 1.566 58.005 56.400 0.065 0.000 0.809 194 E CB -0.390 29.481 29.700 0.286 0.000 0.755 194 E HN 0.777 nan 8.360 nan 0.000 0.449 195 Q N 0.547 119.771 119.800 -0.959 0.000 2.242 195 Q HA -0.247 4.092 4.340 -0.001 0.000 0.211 195 Q C 1.707 177.455 176.000 -0.420 0.000 0.992 195 Q CA 1.828 56.964 55.803 -1.113 0.000 0.889 195 Q CB 0.077 28.333 28.738 -0.803 0.000 0.913 195 Q HN 0.317 nan 8.270 nan 0.000 0.422 196 E N -0.766 119.272 120.200 -0.270 0.000 2.011 196 E HA -0.110 4.239 4.350 -0.001 0.000 0.191 196 E C 2.020 178.536 176.600 -0.141 0.000 0.979 196 E CA 0.929 57.232 56.400 -0.163 0.000 0.822 196 E CB -0.140 29.484 29.700 -0.127 0.000 0.782 196 E HN 0.111 nan 8.360 nan 0.000 0.459 197 V N 1.773 121.591 119.914 -0.159 0.000 2.353 197 V HA -0.393 3.727 4.120 -0.001 0.000 0.260 197 V C 2.191 178.220 176.094 -0.108 0.000 1.091 197 V CA 2.144 64.318 62.300 -0.211 0.000 1.088 197 V CB -0.798 30.750 31.823 -0.459 0.000 0.672 197 V HN 0.420 nan 8.190 nan 0.000 0.455 198 A N -0.446 122.361 122.820 -0.021 0.000 1.835 198 A HA -0.262 4.058 4.320 -0.001 0.000 0.215 198 A C 2.054 179.623 177.584 -0.025 0.000 1.199 198 A CA 1.843 53.904 52.037 0.039 0.000 0.615 198 A CB -0.624 18.482 19.000 0.176 0.000 0.838 198 A HN 0.640 nan 8.150 nan 0.000 0.444 199 E N -0.008 120.171 120.200 -0.036 0.000 2.333 199 E HA -0.139 4.210 4.350 -0.001 0.000 0.200 199 E C 1.988 178.550 176.600 -0.063 0.000 1.010 199 E CA 0.772 57.145 56.400 -0.046 0.000 0.841 199 E CB -0.320 29.351 29.700 -0.048 0.000 0.757 199 E HN 0.635 nan 8.360 nan 0.000 0.508 200 A N 1.020 123.790 122.820 -0.082 0.000 2.014 200 A HA 0.073 4.392 4.320 -0.001 0.000 0.218 200 A C 2.200 179.726 177.584 -0.097 0.000 1.163 200 A CA 1.358 53.338 52.037 -0.094 0.000 0.652 200 A CB -0.068 18.859 19.000 -0.123 0.000 0.808 200 A HN 0.270 nan 8.150 nan 0.000 0.449 201 A N -1.810 120.947 122.820 -0.106 0.000 2.390 201 A HA 0.523 4.842 4.320 -0.001 0.000 0.232 201 A C 1.239 178.763 177.584 -0.100 0.000 1.233 201 A CA 1.021 52.987 52.037 -0.119 0.000 0.907 201 A CB -0.584 18.316 19.000 -0.167 0.000 0.967 201 A HN 2.038 nan 8.150 nan 0.000 0.512 205 Y N 1.327 121.578 120.300 -0.081 0.000 2.442 205 Y HA 0.708 5.257 4.550 -0.001 0.000 0.344 205 Y C -1.747 174.266 175.900 0.187 0.000 0.976 205 Y CA -0.957 57.180 58.100 0.063 0.000 1.040 205 Y CB 1.789 40.285 38.460 0.060 0.000 1.228 205 Y HN 0.570 nan 8.280 nan 0.000 0.451 206 F N 5.045 124.682 119.950 -0.522 0.000 2.613 206 F HA 0.758 5.284 4.527 -0.001 0.000 0.314 206 F C -1.616 173.702 175.800 -0.803 0.000 1.075 206 F CA -1.033 56.697 58.000 -0.452 0.000 0.945 206 F CB 1.831 40.560 39.000 -0.451 0.000 1.310 206 F HN 0.518 nan 8.300 nan 0.000 0.467 207 R N 3.999 123.738 120.500 -1.267 0.000 2.502 207 R HA 0.663 5.003 4.340 -0.001 0.000 0.298 207 R C -2.213 173.630 176.300 -0.760 0.000 1.018 207 R CA -0.359 55.250 56.100 -0.817 0.000 0.899 207 R CB 0.938 31.025 30.300 -0.356 0.000 1.181 207 R HN 0.630 nan 8.270 nan 0.000 0.444 208 I N 3.608 123.848 120.570 -0.550 0.000 2.420 208 I HA 0.413 4.582 4.170 -0.001 0.000 0.282 208 I C -0.020 175.908 176.117 -0.315 0.000 1.019 208 I CA -0.512 60.533 61.300 -0.425 0.000 1.130 208 I CB 2.224 39.932 38.000 -0.486 0.000 1.262 208 I HN 0.809 nan 8.210 nan 0.000 0.454 209 A N 5.985 128.680 122.820 -0.208 0.000 2.981 209 A HA 0.654 4.973 4.320 -0.001 0.000 0.280 209 A C 0.554 178.058 177.584 -0.134 0.000 1.743 209 A CA -0.180 51.775 52.037 -0.137 0.000 1.430 209 A CB -0.584 18.366 19.000 -0.085 0.000 1.085 209 A HN 0.696 nan 8.150 nan 0.000 0.597 210 A N 2.391 125.114 122.820 -0.162 0.000 2.306 210 A HA 0.657 4.976 4.320 -0.001 0.000 0.314 210 A C 0.802 178.316 177.584 -0.116 0.000 1.164 210 A CA -0.332 51.623 52.037 -0.136 0.000 0.822 210 A CB 0.187 19.109 19.000 -0.129 0.000 1.130 210 A HN 0.590 nan 8.150 nan 0.000 0.496 211 T N 0.669 115.151 114.554 -0.119 0.000 2.734 211 T HA 0.052 4.402 4.350 -0.001 0.000 0.314 211 T C 0.772 175.430 174.700 -0.070 0.000 1.057 211 T CA 0.959 62.991 62.100 -0.113 0.000 1.047 211 T CB 0.391 69.133 68.868 -0.209 0.000 0.991 211 T HN 0.760 nan 8.240 nan 0.000 0.540 212 D N -1.570 118.820 120.400 -0.016 0.000 2.340 212 D HA 0.054 4.693 4.640 -0.001 0.000 0.220 212 D C 0.725 176.780 176.300 -0.408 0.000 1.039 212 D CA 0.417 54.297 54.000 -0.200 0.000 0.866 212 D CB 0.140 40.756 40.800 -0.307 0.000 0.913 212 D HN 0.667 nan 8.370 nan 0.000 0.523 213 H N -2.003 117.159 119.070 0.153 0.000 3.770 213 H HA 0.197 4.753 4.556 -0.001 0.000 0.264 213 H C -0.339 175.039 175.328 0.083 0.000 1.164 213 H CA -0.130 55.970 56.048 0.086 0.000 1.158 213 H CB 0.814 30.650 29.762 0.124 0.000 1.653 213 H HN 0.031 nan 8.280 nan 0.000 0.795 214 V N -2.922 117.092 119.914 0.166 0.000 2.994 214 V HA 0.314 4.434 4.120 -0.001 0.000 0.318 214 V C 0.056 176.263 176.094 0.190 0.000 1.085 214 V CA -1.068 61.359 62.300 0.212 0.000 0.998 214 V CB 2.066 33.955 31.823 0.109 0.000 1.063 214 V HN 0.412 nan 8.190 nan 0.000 0.447 215 W N 2.985 124.339 121.300 0.090 0.000 2.257 215 W HA 0.286 4.945 4.660 -0.001 0.000 0.337 215 W C -2.396 174.095 176.519 -0.046 0.000 1.321 215 W CA -1.112 56.225 57.345 -0.013 0.000 1.267 215 W CB 0.754 30.214 29.460 -0.000 0.000 1.187 215 W HN 0.531 nan 8.180 nan 0.000 0.565 216 P HA -0.063 nan 4.420 nan 0.000 0.265 216 P C -0.044 176.998 177.300 -0.430 0.000 1.187 216 P CA 0.571 63.278 63.100 -0.654 0.000 0.766 216 P CB 0.472 31.680 31.700 -0.820 0.000 0.820 217 T N 0.783 115.243 114.554 -0.156 0.000 2.856 217 T HA 0.114 4.464 4.350 -0.001 0.000 0.306 217 T C -1.842 172.903 174.700 0.074 0.000 1.062 217 T CA -1.190 60.911 62.100 0.001 0.000 1.083 217 T CB 0.024 68.897 68.868 0.008 0.000 0.984 217 T HN 0.177 nan 8.240 nan 0.000 0.542 218 P HA -0.091 nan 4.420 nan 0.000 0.215 218 P C 1.411 178.858 177.300 0.245 0.000 1.157 218 P CA 1.170 64.477 63.100 0.344 0.000 0.868 218 P CB 0.022 31.865 31.700 0.239 0.000 0.788 219 E N -0.632 119.658 120.200 0.149 0.000 2.049 219 E HA -0.227 4.122 4.350 -0.001 0.000 0.198 219 E C 1.816 178.485 176.600 0.115 0.000 1.007 219 E CA 1.527 58.000 56.400 0.121 0.000 0.809 219 E CB -1.212 28.535 29.700 0.078 0.000 0.749 219 E HN 0.350 nan 8.360 nan 0.000 0.450 220 N N -0.099 118.640 118.700 0.065 0.000 2.021 220 N HA -0.204 4.536 4.740 -0.001 0.000 0.198 220 N C 1.632 177.208 175.510 0.109 0.000 1.041 220 N CA 1.282 54.354 53.050 0.036 0.000 0.862 220 N CB -0.121 38.345 38.487 -0.035 0.000 1.048 220 N HN 0.050 nan 8.380 nan 0.000 0.427 221 I N 1.834 122.435 120.570 0.051 0.000 2.127 221 I HA -0.258 3.911 4.170 -0.001 0.000 0.241 221 I C 1.754 177.999 176.117 0.213 0.000 1.075 221 I CA 1.571 62.876 61.300 0.008 0.000 1.334 221 I CB -1.390 36.429 38.000 -0.303 0.000 1.040 221 I HN 0.197 nan 8.210 nan 0.000 0.405 222 D N 0.505 121.055 120.400 0.251 0.000 2.103 222 D HA -0.243 4.396 4.640 -0.001 0.000 0.190 222 D C 2.219 178.676 176.300 0.261 0.000 0.997 222 D CA 1.453 55.606 54.000 0.256 0.000 0.833 222 D CB -0.489 40.449 40.800 0.230 0.000 0.961 222 D HN 0.266 nan 8.370 nan 0.000 0.447 223 R N -0.389 120.264 120.500 0.255 0.000 2.174 223 R HA -0.221 4.118 4.340 -0.001 0.000 0.253 223 R C 2.235 178.796 176.300 0.436 0.000 1.165 223 R CA 1.216 57.497 56.100 0.301 0.000 0.984 223 R CB -0.430 30.002 30.300 0.221 0.000 0.873 223 R HN 0.154 nan 8.270 nan 0.000 0.456 224 F N 0.613 120.707 119.950 0.240 0.000 2.118 224 F HA -0.020 4.506 4.527 -0.001 0.000 0.293 224 F C 1.743 177.733 175.800 0.317 0.000 1.102 224 F CA 1.165 59.337 58.000 0.285 0.000 1.247 224 F CB -0.585 38.558 39.000 0.238 0.000 1.017 224 F HN -0.041 nan 8.300 nan 0.000 0.475 225 L N 0.424 121.691 121.223 0.073 0.000 1.951 225 L HA -0.325 4.014 4.340 -0.001 0.000 0.222 225 L C 2.820 179.699 176.870 0.015 0.000 1.078 225 L CA 1.792 56.621 54.840 -0.018 0.000 0.778 225 L CB -1.482 40.665 42.059 0.146 0.000 0.893 225 L HN 0.248 nan 8.230 nan 0.000 0.436 226 A N -0.257 122.630 122.820 0.112 0.000 1.940 226 A HA -0.341 3.978 4.320 -0.001 0.000 0.221 226 A C 2.191 179.806 177.584 0.052 0.000 1.190 226 A CA 2.405 54.503 52.037 0.102 0.000 0.647 226 A CB -1.197 17.895 19.000 0.153 0.000 0.821 226 A HN 0.535 nan 8.150 nan 0.000 0.457 227 F N -1.191 118.697 119.950 -0.104 0.000 2.171 227 F HA -0.189 4.337 4.527 -0.001 0.000 0.300 227 F C 2.091 177.742 175.800 -0.248 0.000 1.090 227 F CA 2.058 59.895 58.000 -0.272 0.000 1.293 227 F CB -0.357 38.331 39.000 -0.519 0.000 1.013 227 F HN 0.367 nan 8.300 nan 0.000 0.486 228 Y N 1.465 121.484 120.300 -0.468 0.000 2.109 228 Y HA -0.048 4.501 4.550 -0.001 0.000 0.285 228 Y C 2.507 178.194 175.900 -0.355 0.000 1.131 228 Y CA 1.624 59.416 58.100 -0.514 0.000 1.121 228 Y CB -0.898 37.282 38.460 -0.466 0.000 0.987 228 Y HN -0.078 nan 8.280 nan 0.000 0.495 229 R N 0.340 120.671 120.500 -0.282 0.000 2.447 229 R HA -0.109 4.230 4.340 -0.001 0.000 0.215 229 R C 0.847 176.993 176.300 -0.258 0.000 1.130 229 R CA 1.479 57.414 56.100 -0.275 0.000 1.075 229 R CB -0.644 29.611 30.300 -0.075 0.000 0.824 229 R HN 0.633 nan 8.270 nan 0.000 0.484 230 T N -4.391 109.973 114.554 -0.317 0.000 3.130 230 T HA 0.239 4.589 4.350 -0.001 0.000 0.288 230 T C 0.672 175.185 174.700 -0.311 0.000 0.936 230 T CA -0.417 61.531 62.100 -0.253 0.000 0.897 230 T CB 0.198 68.963 68.868 -0.171 0.000 1.178 230 T HN -0.064 nan 8.240 nan 0.000 0.543 231 L N 2.067 123.019 121.223 -0.451 0.000 2.474 231 L HA 0.422 4.762 4.340 -0.001 0.000 0.259 231 L C -2.114 174.594 176.870 -0.271 0.000 1.232 231 L CA -2.015 52.564 54.840 -0.435 0.000 0.821 231 L CB 0.131 41.847 42.059 -0.571 0.000 1.108 231 L HN 0.081 nan 8.230 nan 0.000 0.495 232 P HA 0.118 nan 4.420 nan 0.000 0.291 232 P C -0.004 177.222 177.300 -0.122 0.000 1.378 232 P CA -0.527 62.505 63.100 -0.115 0.000 0.853 232 P CB 1.344 33.020 31.700 -0.040 0.000 1.002 233 Q N 3.975 123.697 119.800 -0.130 0.000 2.263 233 Q HA -0.357 3.983 4.340 -0.001 0.000 0.221 233 Q C 0.723 176.638 176.000 -0.142 0.000 1.071 233 Q CA 2.693 58.424 55.803 -0.121 0.000 0.966 233 Q CB -0.550 28.133 28.738 -0.092 0.000 1.094 233 Q HN 0.517 nan 8.270 nan 0.000 0.454 234 D N -0.270 120.055 120.400 -0.125 0.000 2.352 234 D HA 0.202 4.841 4.640 -0.001 0.000 0.236 234 D C -0.400 175.856 176.300 -0.074 0.000 1.148 234 D CA 0.542 54.448 54.000 -0.156 0.000 0.844 234 D CB -0.170 40.583 40.800 -0.078 0.000 0.933 234 D HN 0.480 nan 8.370 nan 0.000 0.507 235 A N 0.777 123.555 122.820 -0.070 0.000 2.409 235 A HA 0.256 4.576 4.320 -0.001 0.000 0.267 235 A C -0.487 177.133 177.584 0.060 0.000 1.127 235 A CA -0.706 51.324 52.037 -0.012 0.000 0.795 235 A CB 0.118 19.000 19.000 -0.197 0.000 1.061 235 A HN 0.449 nan 8.150 nan 0.000 0.502 236 W N 5.478 126.797 121.300 0.032 0.000 2.308 236 W HA 0.443 5.102 4.660 -0.001 0.000 0.311 236 W C -1.823 174.749 176.519 0.089 0.000 1.088 236 W CA -1.077 56.337 57.345 0.115 0.000 1.309 236 W CB 1.011 30.587 29.460 0.193 0.000 1.229 236 W HN 0.382 nan 8.180 nan 0.000 0.427 237 L N 6.722 127.964 121.223 0.032 0.000 2.313 237 L HA 0.102 4.441 4.340 -0.001 0.000 0.282 237 L C 0.479 177.389 176.870 0.067 0.000 1.092 237 L CA -0.077 54.723 54.840 -0.067 0.000 0.831 237 L CB 0.425 42.297 42.059 -0.313 0.000 1.159 237 L HN 0.313 nan 8.230 nan 0.000 0.442 238 H N 5.235 124.341 119.070 0.060 0.000 2.725 238 H HA 0.284 4.840 4.556 -0.001 0.000 0.283 238 H C -1.016 174.338 175.328 0.043 0.000 1.110 238 H CA -0.642 55.539 56.048 0.221 0.000 1.289 238 H CB 0.280 30.281 29.762 0.397 0.000 1.400 238 H HN 0.287 nan 8.280 nan 0.000 0.493 239 F N 4.309 124.263 119.950 0.007 0.000 2.429 239 F HA 0.211 4.738 4.527 -0.001 0.000 0.348 239 F C 0.861 176.674 175.800 0.022 0.000 1.109 239 F CA 0.254 58.227 58.000 -0.044 0.000 1.232 239 F CB 0.561 39.514 39.000 -0.079 0.000 1.157 239 F HN 0.668 nan 8.300 nan 0.000 0.564 240 H N 0.467 119.695 119.070 0.263 0.000 3.046 240 H HA 0.661 5.216 4.556 -0.001 0.000 0.363 240 H C -0.943 174.417 175.328 0.053 0.000 1.203 240 H CA -1.891 54.280 56.048 0.206 0.000 1.169 240 H CB 0.886 30.864 29.762 0.361 0.000 1.851 240 H HN 0.828 nan 8.280 nan 0.000 0.546 241 C N 1.773 121.262 119.300 0.314 0.000 3.387 241 C HA 0.575 5.034 4.460 -0.001 0.000 0.361 241 C C 1.604 176.619 174.990 0.041 0.000 3.137 241 C CA 0.038 59.136 59.018 0.134 0.000 1.405 241 C CB 1.068 28.827 27.740 0.032 0.000 3.576 241 C HN 1.061 nan 8.230 nan 0.000 0.496 242 E N 2.378 122.563 120.200 -0.025 0.000 2.007 242 E HA -0.025 4.325 4.350 -0.001 0.000 0.203 242 E C 1.841 178.435 176.600 -0.010 0.000 1.020 242 E CA 1.883 58.256 56.400 -0.045 0.000 0.845 242 E CB -0.643 29.040 29.700 -0.029 0.000 0.779 242 E HN 0.887 nan 8.360 nan 0.000 0.466 243 A N -0.597 122.239 122.820 0.027 0.000 2.115 243 A HA 0.493 4.813 4.320 -0.001 0.000 0.211 243 A C 1.915 179.556 177.584 0.095 0.000 1.169 243 A CA 0.650 52.721 52.037 0.057 0.000 0.787 243 A CB 0.043 19.081 19.000 0.063 0.000 0.858 243 A HN 0.670 nan 8.150 nan 0.000 0.474 244 G N -1.790 107.072 108.800 0.103 0.000 2.168 244 G HA2 -0.148 3.811 3.960 -0.001 0.000 0.197 244 G HA3 -0.148 3.811 3.960 -0.001 0.000 0.197 244 G C 0.860 175.837 174.900 0.127 0.000 0.997 244 G CA 0.741 45.926 45.100 0.142 0.000 0.658 244 G HN 1.504 nan 8.290 nan 0.000 0.513 245 V N -0.537 119.436 119.914 0.099 0.000 3.001 245 V HA 0.641 4.760 4.120 -0.001 0.000 0.228 245 V C 2.348 178.466 176.094 0.040 0.000 1.204 245 V CA 1.968 64.329 62.300 0.102 0.000 1.247 245 V CB -0.312 31.590 31.823 0.132 0.000 1.093 245 V HN 0.867 nan 8.190 nan 0.000 0.504 246 G N 0.072 108.846 108.800 -0.044 0.000 2.433 246 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.216 246 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.216 246 G C 1.713 176.641 174.900 0.047 0.000 1.186 246 G CA 1.155 46.205 45.100 -0.082 0.000 0.779 246 G HN 0.525 nan 8.290 nan 0.000 0.543 247 R N -0.716 119.796 120.500 0.020 0.000 2.100 247 R HA 0.047 4.386 4.340 -0.001 0.000 0.220 247 R C 2.927 179.270 176.300 0.071 0.000 1.091 247 R CA 1.336 57.455 56.100 0.032 0.000 0.986 247 R CB -0.401 29.893 30.300 -0.011 0.000 0.888 247 R HN 0.431 nan 8.270 nan 0.000 0.444 248 T N -1.028 113.563 114.554 0.061 0.000 2.951 248 T HA -0.053 4.296 4.350 -0.001 0.000 0.268 248 T C 1.715 176.418 174.700 0.005 0.000 1.073 248 T CA 1.585 63.715 62.100 0.050 0.000 1.134 248 T CB -0.059 68.882 68.868 0.122 0.000 0.884 248 T HN 0.078 nan 8.240 nan 0.000 0.479 249 T N 1.595 116.201 114.554 0.087 0.000 2.770 249 T HA 0.177 4.526 4.350 -0.001 0.000 0.263 249 T C 2.381 177.076 174.700 -0.008 0.000 1.039 249 T CA 1.162 63.352 62.100 0.150 0.000 1.142 249 T CB -0.853 68.249 68.868 0.389 0.000 0.868 249 T HN 0.561 nan 8.240 nan 0.000 0.435 250 A N 1.169 123.907 122.820 -0.138 0.000 1.903 250 A HA -0.027 4.292 4.320 -0.001 0.000 0.219 250 A C 0.980 178.087 177.584 -0.795 0.000 1.191 250 A CA 1.267 52.917 52.037 -0.645 0.000 0.638 250 A CB -0.974 17.557 19.000 -0.781 0.000 0.823 250 A HN 0.408 nan 8.150 nan 0.000 0.451 259 K N 0.729 121.218 120.400 0.148 0.000 2.137 259 K HA 0.144 4.463 4.320 -0.001 0.000 0.202 259 K C -0.150 176.527 176.600 0.129 0.000 1.052 259 K CA 1.205 57.625 56.287 0.222 0.000 0.961 259 K CB 0.189 32.797 32.500 0.179 0.000 0.741 259 K HN 0.383 nan 8.250 nan 0.000 0.452 260 N N 1.175 119.926 118.700 0.084 0.000 2.841 260 N HA 0.128 4.867 4.740 -0.001 0.000 0.257 260 N C -2.373 173.165 175.510 0.046 0.000 1.396 260 N CA -1.113 51.973 53.050 0.060 0.000 0.823 260 N CB 1.705 40.224 38.487 0.054 0.000 1.162 260 N HN 0.064 nan 8.380 nan 0.000 0.503 261 P HA -0.029 nan 4.420 nan 0.000 0.241 261 P C 0.473 177.757 177.300 -0.026 0.000 1.191 261 P CA 0.647 63.724 63.100 -0.038 0.000 0.771 261 P CB 0.411 32.074 31.700 -0.062 0.000 0.929 262 S N 0.205 115.913 115.700 0.013 0.000 2.406 262 S HA -0.025 4.444 4.470 -0.001 0.000 0.228 262 S C 1.378 176.023 174.600 0.076 0.000 1.020 262 S CA 0.412 58.630 58.200 0.030 0.000 0.965 262 S CB -1.478 61.734 63.200 0.021 0.000 0.798 262 S HN 0.156 nan 8.310 nan 0.000 0.488 263 V N 2.409 122.378 119.914 0.092 0.000 2.872 263 V HA 0.395 4.514 4.120 -0.001 0.000 0.307 263 V C 0.496 176.706 176.094 0.192 0.000 1.072 263 V CA -1.009 61.361 62.300 0.116 0.000 1.148 263 V CB 0.180 32.067 31.823 0.107 0.000 0.954 263 V HN 0.400 nan 8.190 nan 0.000 0.490 264 S N 5.012 120.799 115.700 0.145 0.000 2.592 264 S HA 0.293 4.762 4.470 -0.001 0.000 0.271 264 S C 0.946 175.550 174.600 0.006 0.000 1.326 264 S CA -0.407 57.859 58.200 0.110 0.000 1.024 264 S CB 1.313 64.536 63.200 0.038 0.000 0.921 264 S HN 0.995 nan 8.310 nan 0.000 0.527 265 L N 1.510 122.514 121.223 -0.365 0.000 1.990 265 L HA -0.189 4.151 4.340 -0.001 0.000 0.213 265 L C 2.442 179.221 176.870 -0.151 0.000 1.072 265 L CA 2.586 57.113 54.840 -0.521 0.000 0.755 265 L CB -1.144 40.346 42.059 -0.948 0.000 0.889 265 L HN 1.082 nan 8.230 nan 0.000 0.432 266 K N -0.372 119.955 120.400 -0.122 0.000 2.044 266 K HA -0.238 4.081 4.320 -0.001 0.000 0.210 266 K C 1.744 178.396 176.600 0.087 0.000 1.049 266 K CA 2.016 58.276 56.287 -0.045 0.000 0.927 266 K CB -0.161 32.219 32.500 -0.200 0.000 0.713 266 K HN 0.411 nan 8.250 nan 0.000 0.443 267 D N 0.866 121.336 120.400 0.116 0.000 2.087 267 D HA -0.198 4.441 4.640 -0.001 0.000 0.192 267 D C 2.074 178.497 176.300 0.206 0.000 0.993 267 D CA 1.612 55.737 54.000 0.208 0.000 0.828 267 D CB -0.293 40.592 40.800 0.143 0.000 0.968 267 D HN 0.297 nan 8.370 nan 0.000 0.448 268 I N 1.017 121.679 120.570 0.152 0.000 2.145 268 I HA -0.300 3.869 4.170 -0.001 0.000 0.244 268 I C 2.573 178.796 176.117 0.176 0.000 1.075 268 I CA 0.891 62.278 61.300 0.146 0.000 1.332 268 I CB -0.229 37.854 38.000 0.139 0.000 1.033 268 I HN 0.043 nan 8.210 nan 0.000 0.410 269 L N -0.701 120.637 121.223 0.190 0.000 1.961 269 L HA -0.275 4.064 4.340 -0.001 0.000 0.210 269 L C 2.657 179.759 176.870 0.386 0.000 1.072 269 L CA 1.965 56.948 54.840 0.240 0.000 0.749 269 L CB -1.102 41.066 42.059 0.182 0.000 0.889 269 L HN 0.217 nan 8.230 nan 0.000 0.432 270 Y N -0.014 120.424 120.300 0.228 0.000 2.193 270 Y HA -0.333 4.216 4.550 -0.001 0.000 0.285 270 Y C 2.928 178.943 175.900 0.192 0.000 1.166 270 Y CA 1.347 59.562 58.100 0.193 0.000 1.181 270 Y CB -0.201 38.410 38.460 0.252 0.000 0.976 270 Y HN 0.154 nan 8.280 nan 0.000 0.520 271 R N 0.130 120.826 120.500 0.325 0.000 2.092 271 R HA -0.202 4.137 4.340 -0.001 0.000 0.226 271 R C 2.300 178.686 176.300 0.145 0.000 1.140 271 R CA 1.833 58.051 56.100 0.196 0.000 0.910 271 R CB -0.317 30.074 30.300 0.152 0.000 0.822 271 R HN 0.168 nan 8.270 nan 0.000 0.433 272 Q N -0.181 119.702 119.800 0.139 0.000 2.197 272 Q HA -0.246 4.094 4.340 -0.001 0.000 0.207 272 Q C 1.993 178.052 176.000 0.099 0.000 0.984 272 Q CA 1.622 57.488 55.803 0.106 0.000 0.869 272 Q CB -0.539 28.267 28.738 0.114 0.000 0.906 272 Q HN 0.609 nan 8.270 nan 0.000 0.426 273 H N 0.518 119.619 119.070 0.052 0.000 2.436 273 H HA 0.017 4.572 4.556 -0.001 0.000 0.294 273 H C 1.039 176.358 175.328 -0.015 0.000 1.048 273 H CA 1.044 57.084 56.048 -0.014 0.000 1.353 273 H CB 0.449 30.129 29.762 -0.137 0.000 1.414 273 H HN 0.319 nan 8.280 nan 0.000 0.536 274 E N 0.649 120.833 120.200 -0.027 0.000 2.358 274 E HA -0.025 4.324 4.350 -0.001 0.000 0.195 274 E C 2.182 178.734 176.600 -0.080 0.000 1.010 274 E CA 0.619 56.985 56.400 -0.057 0.000 0.856 274 E CB 0.133 29.882 29.700 0.081 0.000 0.795 274 E HN 0.673 nan 8.360 nan 0.000 0.504 275 I N -4.244 116.291 120.570 -0.059 0.000 3.684 275 I HA 0.285 4.455 4.170 -0.001 0.000 0.304 275 I C 1.249 177.327 176.117 -0.066 0.000 1.278 275 I CA 0.816 62.089 61.300 -0.046 0.000 1.272 275 I CB 0.445 38.432 38.000 -0.021 0.000 1.029 275 I HN 0.090 nan 8.210 nan 0.000 0.458 276 G N 0.658 109.390 108.800 -0.113 0.000 2.425 276 G HA2 -0.102 3.858 3.960 -0.001 0.000 0.177 276 G HA3 -0.102 3.858 3.960 -0.001 0.000 0.177 276 G C 0.546 175.414 174.900 -0.054 0.000 0.999 276 G CA -0.322 44.727 45.100 -0.086 0.000 0.723 276 G HN 0.705 nan 8.290 nan 0.000 0.491 277 G N -0.340 108.431 108.800 -0.047 0.000 2.508 277 G HA2 0.558 4.518 3.960 -0.001 0.000 0.278 277 G HA3 0.558 4.518 3.960 -0.001 0.000 0.278 277 G C -0.194 174.782 174.900 0.125 0.000 1.389 277 G CA -0.400 44.741 45.100 0.068 0.000 1.050 277 G HN 0.575 nan 8.290 nan 0.000 0.522 278 F N -1.187 118.794 119.950 0.051 0.000 2.378 278 F HA 0.557 5.083 4.527 -0.001 0.000 0.325 278 F C -0.381 175.356 175.800 -0.106 0.000 1.097 278 F CA -1.161 56.845 58.000 0.010 0.000 1.079 278 F CB 1.416 40.360 39.000 -0.093 0.000 1.240 278 F HN 0.398 nan 8.300 nan 0.000 0.519 279 Y N 4.316 123.800 120.300 -1.360 0.000 2.367 279 Y HA 0.230 4.779 4.550 -0.001 0.000 0.342 279 Y C -0.810 174.456 175.900 -1.055 0.000 0.979 279 Y CA -0.528 56.761 58.100 -1.351 0.000 1.161 279 Y CB 0.413 37.448 38.460 -2.375 0.000 1.155 279 Y HN 0.665 nan 8.280 nan 0.000 0.503 280 Y N 4.687 124.563 120.300 -0.708 0.000 2.583 280 Y HA 0.316 4.865 4.550 -0.001 0.000 0.294 280 Y C 1.016 176.550 175.900 -0.611 0.000 1.170 280 Y CA -0.056 57.804 58.100 -0.400 0.000 1.265 280 Y CB 0.260 38.670 38.460 -0.084 0.000 1.119 280 Y HN 0.728 nan 8.280 nan 0.000 0.522 281 G N -0.426 107.599 108.800 -1.292 0.000 2.653 281 G HA2 0.252 4.211 3.960 -0.001 0.000 0.309 281 G HA3 0.252 4.211 3.960 -0.001 0.000 0.309 281 G C -1.068 173.713 174.900 -0.198 0.000 1.280 281 G CA -0.741 43.935 45.100 -0.706 0.000 1.032 281 G HN 0.152 nan 8.290 nan 0.000 0.504 282 E N -0.746 119.481 120.200 0.045 0.000 2.452 282 E HA 0.363 4.713 4.350 -0.001 0.000 0.261 282 E C -0.684 176.127 176.600 0.352 0.000 0.987 282 E CA 0.274 56.762 56.400 0.147 0.000 0.926 282 E CB 0.209 29.955 29.700 0.077 0.000 0.934 282 E HN 0.373 nan 8.360 nan 0.000 0.452 283 F N 2.419 122.423 119.950 0.090 0.000 2.713 283 F HA 0.521 5.048 4.527 -0.001 0.000 0.311 283 F C -2.761 173.057 175.800 0.030 0.000 1.141 283 F CA -2.261 55.807 58.000 0.113 0.000 0.939 283 F CB 0.936 40.088 39.000 0.252 0.000 1.325 283 F HN 0.180 nan 8.300 nan 0.000 0.453 284 P HA 0.321 nan 4.420 nan 0.000 0.277 284 P C -0.565 176.521 177.300 -0.356 0.000 1.354 284 P CA 0.263 63.212 63.100 -0.252 0.000 0.891 284 P CB 0.517 32.107 31.700 -0.183 0.000 1.058 285 I N 3.724 123.942 120.570 -0.587 0.000 2.533 285 I HA 0.130 4.299 4.170 -0.001 0.000 0.284 285 I C 0.899 176.926 176.117 -0.150 0.000 1.109 285 I CA 0.282 61.307 61.300 -0.458 0.000 1.412 285 I CB 0.177 37.887 38.000 -0.482 0.000 1.396 285 I HN 0.121 nan 8.210 nan 0.000 0.543 286 K N 4.685 125.058 120.400 -0.045 0.000 2.378 286 K HA 0.687 5.006 4.320 -0.001 0.000 0.252 286 K C -0.584 176.025 176.600 0.016 0.000 0.931 286 K CA -0.805 55.473 56.287 -0.015 0.000 0.794 286 K CB 2.365 34.859 32.500 -0.009 0.000 1.181 286 K HN 0.724 nan 8.250 nan 0.000 0.425 287 T N -1.334 113.223 114.554 0.005 0.000 2.883 287 T HA 0.440 4.789 4.350 -0.001 0.000 0.296 287 T C -0.530 174.161 174.700 -0.015 0.000 1.117 287 T CA -1.211 60.889 62.100 0.001 0.000 1.006 287 T CB 1.241 70.093 68.868 -0.027 0.000 1.191 287 T HN 0.315 nan 8.240 nan 0.000 0.508 288 K N 0.579 120.966 120.400 -0.021 0.000 2.219 288 K HA 0.166 4.485 4.320 -0.001 0.000 0.258 288 K C 0.623 177.217 176.600 -0.010 0.000 1.008 288 K CA -0.375 55.906 56.287 -0.011 0.000 0.928 288 K CB 0.425 32.923 32.500 -0.004 0.000 0.983 288 K HN 0.723 nan 8.250 nan 0.000 0.484 289 D N 1.114 121.517 120.400 0.007 0.000 2.182 289 D HA -0.163 4.476 4.640 -0.001 0.000 0.201 289 D C 1.448 177.771 176.300 0.038 0.000 0.986 289 D CA 1.387 55.398 54.000 0.018 0.000 0.847 289 D CB 0.277 41.090 40.800 0.023 0.000 0.942 289 D HN 0.364 nan 8.370 nan 0.000 0.467 290 K N -0.093 120.338 120.400 0.051 0.000 2.444 290 K HA -0.043 4.276 4.320 -0.001 0.000 0.193 290 K C -0.012 176.661 176.600 0.120 0.000 1.024 290 K CA 0.579 56.927 56.287 0.102 0.000 1.077 290 K CB 0.392 32.956 32.500 0.107 0.000 0.833 290 K HN 0.040 nan 8.250 nan 0.000 0.517 291 D N -0.175 120.207 120.400 -0.029 0.000 2.479 291 D HA 0.043 4.682 4.640 -0.001 0.000 0.218 291 D C 0.932 176.940 176.300 -0.487 0.000 1.177 291 D CA 0.131 53.934 54.000 -0.328 0.000 0.830 291 D CB 0.886 41.497 40.800 -0.315 0.000 1.014 291 D HN 0.131 nan 8.370 nan 0.000 0.503 292 S N 0.131 115.730 115.700 -0.168 0.000 2.500 292 S HA -0.122 4.347 4.470 -0.001 0.000 0.239 292 S C 1.904 176.462 174.600 -0.071 0.000 0.989 292 S CA 0.026 58.163 58.200 -0.106 0.000 0.951 292 S CB -0.723 62.474 63.200 -0.005 0.000 0.759 292 S HN 0.536 nan 8.310 nan 0.000 0.523 293 W N 2.105 123.423 121.300 0.030 0.000 2.421 293 W HA 0.082 4.742 4.660 -0.001 0.000 0.270 293 W C 1.113 177.701 176.519 0.115 0.000 1.233 293 W CA 0.580 57.964 57.345 0.064 0.000 1.226 293 W CB -0.699 28.794 29.460 0.054 0.000 1.121 293 W HN 0.286 nan 8.180 nan 0.000 0.579 294 K N 0.786 120.808 120.400 -0.631 0.000 2.211 294 K HA -0.079 4.240 4.320 -0.001 0.000 0.203 294 K C 2.161 178.696 176.600 -0.108 0.000 1.050 294 K CA 2.036 57.979 56.287 -0.573 0.000 0.945 294 K CB -0.252 31.650 32.500 -0.997 0.000 0.732 294 K HN 0.003 nan 8.250 nan 0.000 0.451 295 T N 1.998 116.553 114.554 0.002 0.000 2.635 295 T HA -0.235 4.114 4.350 -0.001 0.000 0.267 295 T C 1.784 176.544 174.700 0.101 0.000 1.040 295 T CA 1.741 63.908 62.100 0.112 0.000 1.156 295 T CB -0.232 68.661 68.868 0.042 0.000 0.863 295 T HN 0.336 nan 8.240 nan 0.000 0.430 296 K N 0.900 121.304 120.400 0.007 0.000 2.113 296 K HA -0.210 4.110 4.320 -0.001 0.000 0.208 296 K C 1.830 178.420 176.600 -0.017 0.000 1.047 296 K CA 1.785 58.032 56.287 -0.065 0.000 0.928 296 K CB -0.648 31.698 32.500 -0.258 0.000 0.716 296 K HN 0.484 nan 8.250 nan 0.000 0.446 297 Y N -0.539 119.904 120.300 0.239 0.000 2.420 297 Y HA -0.063 4.487 4.550 -0.001 0.000 0.292 297 Y C 2.134 178.165 175.900 0.218 0.000 1.119 297 Y CA 0.716 58.961 58.100 0.241 0.000 1.229 297 Y CB -0.227 38.368 38.460 0.225 0.000 1.026 297 Y HN -0.028 nan 8.280 nan 0.000 0.554 298 Y N 0.104 120.583 120.300 0.299 0.000 2.163 298 Y HA -0.158 4.392 4.550 -0.001 0.000 0.288 298 Y C 2.432 178.460 175.900 0.214 0.000 1.136 298 Y CA 0.970 59.234 58.100 0.275 0.000 1.147 298 Y CB -0.535 38.062 38.460 0.228 0.000 0.987 298 Y HN -0.051 nan 8.280 nan 0.000 0.509 299 R N 0.002 120.679 120.500 0.295 0.000 2.081 299 R HA -0.208 4.131 4.340 -0.001 0.000 0.235 299 R C 2.244 178.630 176.300 0.144 0.000 1.131 299 R CA 1.669 57.868 56.100 0.166 0.000 0.960 299 R CB -0.319 30.048 30.300 0.110 0.000 0.856 299 R HN 0.439 nan 8.270 nan 0.000 0.436 300 E N 1.112 121.406 120.200 0.157 0.000 2.077 300 E HA -0.219 4.130 4.350 -0.001 0.000 0.193 300 E C 1.596 178.212 176.600 0.027 0.000 0.989 300 E CA 1.347 57.766 56.400 0.032 0.000 0.800 300 E CB 0.152 29.840 29.700 -0.020 0.000 0.746 300 E HN 0.191 nan 8.360 nan 0.000 0.452 301 K N 0.067 120.585 120.400 0.197 0.000 2.147 301 K HA -0.115 4.204 4.320 -0.001 0.000 0.205 301 K C 2.139 178.765 176.600 0.043 0.000 1.049 301 K CA 1.275 57.686 56.287 0.208 0.000 0.936 301 K CB -0.090 32.755 32.500 0.574 0.000 0.722 301 K HN 0.259 nan 8.250 nan 0.000 0.446 302 I N 0.703 121.350 120.570 0.128 0.000 2.315 302 I HA -0.177 3.992 4.170 -0.001 0.000 0.248 302 I C 1.196 177.285 176.117 -0.047 0.000 1.117 302 I CA 0.542 61.883 61.300 0.068 0.000 1.404 302 I CB -0.070 37.987 38.000 0.095 0.000 1.071 302 I HN -0.126 nan 8.210 nan 0.000 0.419 306 E N 0.609 120.752 120.200 -0.096 0.000 2.140 306 E HA -0.108 4.241 4.350 -0.001 0.000 0.191 306 E C 1.687 178.373 176.600 0.144 0.000 0.973 306 E CA 0.620 57.035 56.400 0.025 0.000 0.829 306 E CB 0.372 30.067 29.700 -0.008 0.000 0.781 306 E HN 0.325 nan 8.360 nan 0.000 0.466 307 Q N -0.164 119.725 119.800 0.148 0.000 2.124 307 Q HA -0.157 4.183 4.340 -0.001 0.000 0.202 307 Q C 1.906 178.206 176.000 0.499 0.000 0.977 307 Q CA 0.944 56.968 55.803 0.369 0.000 0.850 307 Q CB -0.256 28.737 28.738 0.426 0.000 0.901 307 Q HN 0.299 nan 8.270 nan 0.000 0.429 308 F N 0.083 120.109 119.950 0.127 0.000 2.146 308 F HA -0.225 4.302 4.527 -0.001 0.000 0.298 308 F C 2.179 178.018 175.800 0.065 0.000 1.096 308 F CA 1.039 59.015 58.000 -0.040 0.000 1.275 308 F CB -0.565 38.223 39.000 -0.353 0.000 1.008 308 F HN 0.094 nan 8.300 nan 0.000 0.480 309 Y N 0.993 121.253 120.300 -0.067 0.000 2.165 309 Y HA -0.269 4.280 4.550 -0.001 0.000 0.286 309 Y C 2.800 178.618 175.900 -0.137 0.000 1.155 309 Y CA 2.310 60.329 58.100 -0.135 0.000 1.164 309 Y CB -0.543 37.895 38.460 -0.036 0.000 0.978 309 Y HN 0.079 nan 8.280 nan 0.000 0.513 310 R N -0.733 119.855 120.500 0.145 0.000 2.127 310 R HA -0.319 4.020 4.340 -0.001 0.000 0.228 310 R C 2.358 178.518 176.300 -0.234 0.000 1.125 310 R CA 2.215 58.364 56.100 0.080 0.000 0.904 310 R CB -1.424 29.049 30.300 0.288 0.000 0.831 310 R HN 0.520 nan 8.270 nan 0.000 0.431 311 Y N 0.950 120.843 120.300 -0.678 0.000 2.133 311 Y HA -0.339 4.210 4.550 -0.001 0.000 0.279 311 Y C 1.931 177.395 175.900 -0.727 0.000 1.209 311 Y CA 2.285 59.625 58.100 -1.268 0.000 1.152 311 Y CB -0.418 37.426 38.460 -1.027 0.000 0.961 311 Y HN 0.034 nan 8.280 nan 0.000 0.512 312 V N 0.460 120.054 119.914 -0.533 0.000 2.343 312 V HA -0.303 3.816 4.120 -0.001 0.000 0.247 312 V C 2.148 178.024 176.094 -0.362 0.000 1.051 312 V CA 2.147 64.170 62.300 -0.462 0.000 1.036 312 V CB -0.693 30.786 31.823 -0.573 0.000 0.654 312 V HN 0.433 nan 8.190 nan 0.000 0.451 313 Q N -0.290 119.251 119.800 -0.432 0.000 2.488 313 Q HA -0.061 4.278 4.340 -0.001 0.000 0.211 313 Q C 1.645 177.507 176.000 -0.229 0.000 0.967 313 Q CA 0.787 56.400 55.803 -0.316 0.000 0.926 313 Q CB -0.023 28.554 28.738 -0.268 0.000 0.992 313 Q HN 0.715 nan 8.270 nan 0.000 0.506 314 E N -0.700 119.321 120.200 -0.300 0.000 2.562 314 E HA 0.104 4.453 4.350 -0.001 0.000 0.214 314 E C 0.151 176.581 176.600 -0.283 0.000 0.979 314 E CA -0.034 56.233 56.400 -0.221 0.000 1.002 314 E CB 0.487 30.127 29.700 -0.101 0.000 1.048 314 E HN 0.271 nan 8.360 nan 0.000 0.488 315 N N -0.392 118.069 118.700 -0.398 0.000 2.082 315 N HA 0.077 4.817 4.740 -0.001 0.000 0.228 315 N C 1.046 176.327 175.510 -0.381 0.000 1.341 315 N CA -0.185 52.651 53.050 -0.355 0.000 0.873 315 N CB 0.525 38.685 38.487 -0.544 0.000 1.137 315 N HN -0.099 nan 8.380 nan 0.000 0.505 316 R N 1.461 121.740 120.500 -0.367 0.000 2.096 316 R HA -0.137 4.203 4.340 -0.001 0.000 0.240 316 R C 1.804 177.783 176.300 -0.537 0.000 1.139 316 R CA 1.759 57.537 56.100 -0.536 0.000 0.952 316 R CB -0.201 29.930 30.300 -0.281 0.000 0.854 316 R HN 0.228 nan 8.270 nan 0.000 0.436 317 A N 1.532 124.157 122.820 -0.326 0.000 1.849 317 A HA -0.219 4.100 4.320 -0.001 0.000 0.216 317 A C 0.755 178.189 177.584 -0.249 0.000 1.225 317 A CA 1.964 53.860 52.037 -0.235 0.000 0.653 317 A CB -1.071 17.835 19.000 -0.157 0.000 0.844 317 A HN 0.516 nan 8.150 nan 0.000 0.453 318 D N -1.171 119.100 120.400 -0.215 0.000 2.054 318 D HA 0.304 4.943 4.640 -0.001 0.000 0.241 318 D C 1.163 177.325 176.300 -0.230 0.000 1.276 318 D CA 1.063 54.963 54.000 -0.168 0.000 0.947 318 D CB -0.222 40.514 40.800 -0.106 0.000 1.340 318 D HN 0.348 nan 8.370 nan 0.000 0.538 319 G N -1.253 107.464 108.800 -0.138 0.000 3.562 319 G HA2 0.092 4.051 3.960 -0.001 0.000 0.279 319 G HA3 0.092 4.051 3.960 -0.001 0.000 0.279 319 G C -0.545 174.349 174.900 -0.010 0.000 1.314 319 G CA -0.329 44.700 45.100 -0.119 0.000 1.189 319 G HN 0.437 nan 8.290 nan 0.000 0.562 320 Y N -1.062 119.203 120.300 -0.058 0.000 4.604 320 Y HA -0.335 4.215 4.550 -0.001 0.000 0.230 320 Y C 2.213 178.129 175.900 0.027 0.000 1.066 320 Y CA 0.337 58.410 58.100 -0.044 0.000 1.990 320 Y CB -1.916 36.560 38.460 0.026 0.000 1.619 320 Y HN 0.421 nan 8.280 nan 0.000 0.649 321 Q N -0.423 119.453 119.800 0.128 0.000 1.954 321 Q HA -0.247 4.093 4.340 -0.001 0.000 0.222 321 Q C 0.864 176.967 176.000 0.172 0.000 1.053 321 Q CA 2.279 58.152 55.803 0.116 0.000 0.900 321 Q CB -1.085 27.691 28.738 0.063 0.000 1.021 321 Q HN 0.551 nan 8.270 nan 0.000 0.423 322 T N 4.806 119.465 114.554 0.175 0.000 2.793 322 T HA 0.111 4.460 4.350 -0.001 0.000 0.289 322 T C -2.107 172.826 174.700 0.388 0.000 0.956 322 T CA -0.793 61.453 62.100 0.243 0.000 1.177 322 T CB 0.619 69.633 68.868 0.243 0.000 0.897 322 T HN 0.198 nan 8.240 nan 0.000 0.533 323 P HA -0.068 nan 4.420 nan 0.000 0.269 323 P C 1.039 178.616 177.300 0.461 0.000 1.215 323 P CA -0.648 62.691 63.100 0.398 0.000 0.780 323 P CB 0.840 32.702 31.700 0.271 0.000 0.898 324 W N 3.658 125.012 121.300 0.091 0.000 2.304 324 W HA -0.266 4.393 4.660 -0.002 0.000 0.315 324 W C 1.681 178.292 176.519 0.154 0.000 1.233 324 W CA 2.754 59.966 57.345 -0.222 0.000 1.261 324 W CB -1.039 28.248 29.460 -0.288 0.000 1.150 324 W HN 0.466 nan 8.180 nan 0.000 0.494 325 S N 0.450 116.154 115.700 0.008 0.000 2.383 325 S HA -0.189 4.280 4.470 -0.001 0.000 0.227 325 S C 1.800 176.381 174.600 -0.031 0.000 1.026 325 S CA 1.654 59.803 58.200 -0.086 0.000 0.981 325 S CB -0.977 62.269 63.200 0.077 0.000 0.818 325 S HN 0.132 nan 8.310 nan 0.000 0.472 326 V N 0.322 120.295 119.914 0.098 0.000 2.307 326 V HA -0.104 4.015 4.120 -0.001 0.000 0.245 326 V C 2.191 178.370 176.094 0.143 0.000 1.045 326 V CA 1.749 64.118 62.300 0.115 0.000 1.024 326 V CB -1.193 30.728 31.823 0.162 0.000 0.651 326 V HN 0.702 nan 8.190 nan 0.000 0.449 327 W N 0.396 121.741 121.300 0.075 0.000 2.332 327 W HA -0.216 4.443 4.660 -0.001 0.000 0.321 327 W C 2.328 178.866 176.519 0.031 0.000 1.219 327 W CA 1.856 59.294 57.345 0.154 0.000 1.277 327 W CB -0.399 29.283 29.460 0.369 0.000 1.161 327 W HN 0.103 nan 8.180 nan 0.000 0.476 328 L N 1.226 122.460 121.223 0.017 0.000 2.197 328 L HA -0.303 4.036 4.340 -0.001 0.000 0.215 328 L C 2.455 179.150 176.870 -0.292 0.000 1.095 328 L CA 2.059 56.701 54.840 -0.330 0.000 0.764 328 L CB -0.681 40.935 42.059 -0.738 0.000 0.897 328 L HN 0.145 nan 8.230 nan 0.000 0.436 329 K N -0.631 119.646 120.400 -0.205 0.000 2.025 329 K HA -0.147 4.173 4.320 -0.001 0.000 0.207 329 K C 2.196 178.656 176.600 -0.234 0.000 1.049 329 K CA 1.695 57.882 56.287 -0.167 0.000 0.933 329 K CB 0.086 32.528 32.500 -0.097 0.000 0.714 329 K HN 0.442 nan 8.250 nan 0.000 0.438 330 S N -0.316 115.194 115.700 -0.317 0.000 2.387 330 S HA -0.097 4.372 4.470 -0.001 0.000 0.226 330 S C 0.433 174.601 174.600 -0.720 0.000 1.026 330 S CA 0.682 58.586 58.200 -0.493 0.000 0.972 330 S CB -0.396 62.468 63.200 -0.561 0.000 0.814 330 S HN 0.352 nan 8.310 nan 0.000 0.477 331 H N 3.055 121.770 119.070 -0.593 0.000 2.556 331 H HA 0.440 4.996 4.556 -0.001 0.000 0.240 331 H C -2.733 172.319 175.328 -0.460 0.000 1.543 331 H CA -2.127 53.564 56.048 -0.595 0.000 1.287 331 H CB 0.063 29.239 29.762 -0.976 0.000 1.529 331 H HN 0.357 nan 8.280 nan 0.000 0.553 332 P HA 0.120 nan 4.420 nan 0.000 0.271 332 P C 0.199 177.463 177.300 -0.060 0.000 1.226 332 P CA -0.216 62.807 63.100 -0.128 0.000 0.765 332 P CB 1.038 32.675 31.700 -0.104 0.000 0.835 333 A N 4.776 127.585 122.820 -0.017 0.000 2.492 333 A HA 0.221 4.541 4.320 -0.001 0.000 0.236 333 A C 0.682 178.270 177.584 0.006 0.000 1.078 333 A CA 0.035 52.084 52.037 0.021 0.000 0.773 333 A CB -0.174 18.849 19.000 0.037 0.000 1.023 333 A HN 0.667 nan 8.150 nan 0.000 0.504 334 K N 0.043 120.452 120.400 0.016 0.000 2.166 334 K HA 0.857 5.176 4.320 -0.001 0.000 0.245 334 K C -0.418 176.196 176.600 0.023 0.000 0.967 334 K CA -0.111 56.186 56.287 0.017 0.000 0.863 334 K CB 1.742 34.253 32.500 0.019 0.000 1.107 334 K HN 1.926 nan 8.250 nan 0.000 0.436 335 A N 0.000 122.841 122.820 0.035 0.000 2.254 335 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 335 A CA 0.000 52.070 52.037 0.055 0.000 0.836 335 A CB 0.000 19.052 19.000 0.086 0.000 0.831 335 A HN 0.000 nan 8.150 nan 0.000 0.486