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 2olw_1_B DATA FIRST_RESID 38 DATA SEQUENCE PTRVILFNKP YDVLPQFTDE AGRKTLKEFI PVQGVYAAGR LDRDSEGLLV DATA SEQUENCE LTNNGALQAR LTQPGKRTGK IYYVQVEGIP TQDALEALRN GVTLNDGPTL DATA SEQUENCE PAGAELVDEP AWLWPRNPPI RXRKSIPTSW LKITLYEGRN RQVRRMTAHV DATA SEQUENCE GFPTLRLIRY AMGDYSLDNL ANGEWREVTD 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 38 P HA 0.000 nan 4.420 nan 0.000 0.216 38 P C 0.000 177.307 177.300 0.012 0.000 1.155 38 P CA 0.000 63.106 63.100 0.010 0.000 0.800 38 P CB 0.000 31.706 31.700 0.009 0.000 0.726 39 T N 2.876 117.441 114.554 0.018 0.000 2.784 39 T HA 0.224 4.574 4.350 0.000 0.000 0.291 39 T C 0.282 174.994 174.700 0.020 0.000 0.942 39 T CA -0.175 61.939 62.100 0.023 0.000 1.161 39 T CB -0.022 68.866 68.868 0.033 0.000 0.885 39 T HN 0.146 nan 8.240 nan 0.000 0.534 40 R N 2.910 123.417 120.500 0.011 0.000 2.294 40 R HA 0.571 4.911 4.340 0.000 0.000 0.319 40 R C -1.005 175.292 176.300 -0.004 0.000 0.984 40 R CA -0.580 55.521 56.100 0.002 0.000 0.861 40 R CB 1.639 31.928 30.300 -0.019 0.000 1.104 40 R HN 0.344 nan 8.270 nan 0.000 0.451 41 V N 5.311 125.220 119.914 -0.009 0.000 2.577 41 V HA 0.506 4.626 4.120 0.000 0.000 0.303 41 V C -0.063 175.998 176.094 -0.054 0.000 1.042 41 V CA -0.713 61.556 62.300 -0.053 0.000 0.872 41 V CB 2.246 34.022 31.823 -0.078 0.000 0.998 41 V HN 0.614 nan 8.190 nan 0.000 0.423 42 I N 5.345 125.878 120.570 -0.062 0.000 2.436 42 I HA 0.466 4.636 4.170 0.000 0.000 0.289 42 I C -0.661 175.445 176.117 -0.019 0.000 1.010 42 I CA -0.536 60.769 61.300 0.009 0.000 1.098 42 I CB 1.931 39.931 38.000 -0.000 0.000 1.266 42 I HN 0.346 nan 8.210 nan 0.000 0.434 43 L N 6.038 127.272 121.223 0.017 0.000 2.289 43 L HA 0.474 4.814 4.340 0.000 0.000 0.285 43 L C -0.854 176.135 176.870 0.198 0.000 1.049 43 L CA -0.411 54.434 54.840 0.008 0.000 0.804 43 L CB 1.138 43.161 42.059 -0.059 0.000 1.195 43 L HN 0.430 nan 8.230 nan 0.000 0.428 44 F N 3.571 123.501 119.950 -0.034 0.000 2.529 44 F HA 0.397 4.924 4.527 0.000 0.000 0.320 44 F C -0.266 175.481 175.800 -0.089 0.000 1.118 44 F CA -1.137 56.853 58.000 -0.017 0.000 0.915 44 F CB 1.546 40.499 39.000 -0.078 0.000 1.161 44 F HN 0.348 nan 8.300 nan 0.000 0.445 45 N N 5.748 124.123 118.700 -0.542 0.000 2.558 45 N HA 0.103 4.843 4.740 0.000 0.000 0.233 45 N C -0.807 173.993 175.510 -1.184 0.000 1.038 45 N CA -0.147 52.500 53.050 -0.672 0.000 0.934 45 N CB 0.395 38.562 38.487 -0.532 0.000 1.175 45 N HN 0.702 nan 8.380 nan 0.000 0.512 46 K N 4.100 123.845 120.400 -1.092 0.000 2.339 46 K HA 0.283 4.603 4.320 0.000 0.000 0.286 46 K C -2.354 173.927 176.600 -0.532 0.000 1.050 46 K CA -1.400 54.216 56.287 -1.119 0.000 0.956 46 K CB 0.643 32.825 32.500 -0.532 0.000 0.990 46 K HN 0.309 nan 8.250 nan 0.000 0.475 47 P HA -0.062 nan 4.420 nan 0.000 0.272 47 P C -1.081 176.259 177.300 0.067 0.000 1.230 47 P CA -0.228 62.816 63.100 -0.094 0.000 0.788 47 P CB 0.250 31.948 31.700 -0.003 0.000 0.949 48 Y N 1.966 122.317 120.300 0.085 0.000 2.702 48 Y HA -0.020 4.530 4.550 0.000 0.000 0.336 48 Y C 1.245 177.195 175.900 0.084 0.000 1.235 48 Y CA 1.289 59.449 58.100 0.100 0.000 1.492 48 Y CB -0.211 38.331 38.460 0.137 0.000 1.308 48 Y HN 0.545 nan 8.280 nan 0.000 0.589 49 D N 2.079 122.149 120.400 -0.551 0.000 3.090 49 D HA -0.179 4.461 4.640 0.000 0.000 0.215 49 D C -1.456 174.771 176.300 -0.121 0.000 1.140 49 D CA 0.903 54.661 54.000 -0.404 0.000 0.937 49 D CB -1.245 39.370 40.800 -0.308 0.000 1.108 49 D HN 0.256 nan 8.370 nan 0.000 0.420 50 V N 1.335 121.203 119.914 -0.077 0.000 2.398 50 V HA 0.420 4.540 4.120 0.000 0.000 0.286 50 V C 0.962 177.030 176.094 -0.043 0.000 1.026 50 V CA -0.832 61.461 62.300 -0.011 0.000 0.868 50 V CB 1.698 33.504 31.823 -0.028 0.000 0.982 50 V HN 0.106 nan 8.190 nan 0.000 0.443 51 L N 7.424 128.629 121.223 -0.029 0.000 2.380 51 L HA 0.317 4.657 4.340 0.000 0.000 0.273 51 L C -1.679 175.151 176.870 -0.067 0.000 1.138 51 L CA -1.363 53.452 54.840 -0.042 0.000 0.832 51 L CB 1.097 43.137 42.059 -0.031 0.000 1.124 51 L HN 0.470 nan 8.230 nan 0.000 0.454 52 P HA 0.034 nan 4.420 nan 0.000 0.220 52 P C -1.159 176.076 177.300 -0.109 0.000 1.778 52 P CA -0.071 62.981 63.100 -0.080 0.000 0.912 52 P CB -0.033 31.656 31.700 -0.020 0.000 1.861 53 Q N -1.183 118.514 119.800 -0.171 0.000 2.456 53 Q HA 0.420 4.760 4.340 0.000 0.000 0.284 53 Q C -0.718 175.123 176.000 -0.265 0.000 1.061 53 Q CA -0.879 54.850 55.803 -0.122 0.000 0.799 53 Q CB 0.750 29.481 28.738 -0.012 0.000 1.445 53 Q HN -0.110 nan 8.270 nan 0.000 0.411 54 F N -0.035 119.891 119.950 -0.040 0.000 2.714 54 F HA 0.157 4.684 4.527 0.000 0.000 0.294 54 F C 0.668 176.446 175.800 -0.038 0.000 1.120 54 F CA 0.024 57.985 58.000 -0.064 0.000 1.398 54 F CB 1.077 40.008 39.000 -0.116 0.000 1.120 54 F HN 0.434 nan 8.300 nan 0.000 0.589 55 T N 2.084 116.718 114.554 0.133 0.000 2.799 55 T HA -0.002 4.348 4.350 0.000 0.000 0.296 55 T C -0.051 174.676 174.700 0.045 0.000 0.947 55 T CA -0.368 61.780 62.100 0.079 0.000 1.141 55 T CB 0.067 68.975 68.868 0.066 0.000 0.891 55 T HN -0.035 nan 8.240 nan 0.000 0.533 56 D N 3.100 123.522 120.400 0.038 0.000 2.443 56 D HA 0.111 4.751 4.640 0.000 0.000 0.234 56 D C 0.432 176.742 176.300 0.017 0.000 1.172 56 D CA 0.685 54.699 54.000 0.023 0.000 0.878 56 D CB 0.639 41.450 40.800 0.018 0.000 1.204 56 D HN 0.559 nan 8.370 nan 0.000 0.453 57 E N -0.740 119.467 120.200 0.012 0.000 2.343 57 E HA 0.466 4.816 4.350 0.000 0.000 0.286 57 E C -1.270 175.336 176.600 0.009 0.000 0.915 57 E CA -0.622 55.784 56.400 0.010 0.000 0.784 57 E CB 1.645 31.350 29.700 0.009 0.000 1.251 57 E HN 0.446 nan 8.360 nan 0.000 0.407 58 A N 1.889 124.713 122.820 0.008 0.000 2.498 58 A HA 0.488 4.808 4.320 0.000 0.000 0.239 58 A C 1.349 178.937 177.584 0.008 0.000 1.068 58 A CA 1.021 53.062 52.037 0.007 0.000 0.766 58 A CB -0.215 18.789 19.000 0.006 0.000 1.003 58 A HN 1.081 nan 8.150 nan 0.000 0.497 59 G N 1.557 110.362 108.800 0.008 0.000 2.257 59 G HA2 -0.278 3.682 3.960 0.000 0.000 0.267 59 G HA3 -0.278 3.682 3.960 0.000 0.000 0.267 59 G C 0.499 175.405 174.900 0.011 0.000 0.984 59 G CA 1.006 46.112 45.100 0.010 0.000 0.626 59 G HN 0.942 nan 8.290 nan 0.000 0.540 60 R N -0.010 120.496 120.500 0.011 0.000 2.664 60 R HA 0.637 4.977 4.340 0.000 0.000 0.286 60 R C -0.134 176.180 176.300 0.024 0.000 0.967 60 R CA -0.759 55.348 56.100 0.012 0.000 0.933 60 R CB 1.309 31.612 30.300 0.005 0.000 1.146 60 R HN 0.125 nan 8.270 nan 0.000 0.468 61 K N 1.038 121.462 120.400 0.041 0.000 2.183 61 K HA 0.266 4.586 4.320 0.000 0.000 0.274 61 K C -0.503 176.151 176.600 0.089 0.000 1.009 61 K CA -0.268 56.069 56.287 0.083 0.000 0.888 61 K CB 1.325 33.913 32.500 0.147 0.000 1.078 61 K HN 0.710 nan 8.250 nan 0.000 0.459 62 T N -0.318 114.289 114.554 0.088 0.000 2.858 62 T HA 0.306 4.656 4.350 0.000 0.000 0.285 62 T C 1.229 175.954 174.700 0.042 0.000 1.052 62 T CA -0.938 61.175 62.100 0.020 0.000 1.009 62 T CB 0.496 69.345 68.868 -0.032 0.000 1.241 62 T HN 0.450 nan 8.240 nan 0.000 0.542 63 L N 0.176 121.267 121.223 -0.221 0.000 2.265 63 L HA 0.017 4.357 4.340 0.000 0.000 0.215 63 L C 2.766 179.483 176.870 -0.256 0.000 1.117 63 L CA 1.334 55.908 54.840 -0.444 0.000 0.782 63 L CB -0.559 40.752 42.059 -1.247 0.000 0.914 63 L HN 0.798 nan 8.230 nan 0.000 0.441 64 K N 0.879 121.211 120.400 -0.114 0.000 2.281 64 K HA -0.192 4.128 4.320 0.000 0.000 0.203 64 K C 1.566 178.156 176.600 -0.015 0.000 1.046 64 K CA 1.273 57.581 56.287 0.035 0.000 0.938 64 K CB 0.094 32.632 32.500 0.064 0.000 0.737 64 K HN 0.360 nan 8.250 nan 0.000 0.458 65 E N -1.331 118.850 120.200 -0.031 0.000 2.479 65 E HA -0.008 4.342 4.350 0.000 0.000 0.193 65 E C 0.448 176.791 176.600 -0.429 0.000 1.049 65 E CA 0.162 56.437 56.400 -0.210 0.000 0.870 65 E CB 0.259 29.788 29.700 -0.284 0.000 0.944 65 E HN 0.326 nan 8.360 nan 0.000 0.492 66 F N -0.571 119.290 119.950 -0.148 0.000 2.581 66 F HA 0.297 4.824 4.527 0.000 0.000 0.278 66 F C 0.775 176.391 175.800 -0.307 0.000 1.000 66 F CA -0.126 57.769 58.000 -0.176 0.000 1.230 66 F CB 1.002 39.781 39.000 -0.368 0.000 1.008 66 F HN -0.191 nan 8.300 nan 0.000 0.695 67 I N 3.182 123.578 120.570 -0.289 0.000 2.437 67 I HA 0.267 4.437 4.170 0.000 0.000 0.279 67 I C -2.318 173.646 176.117 -0.255 0.000 1.028 67 I CA -1.652 59.288 61.300 -0.599 0.000 1.142 67 I CB 1.626 39.130 38.000 -0.827 0.000 1.266 67 I HN -0.188 nan 8.210 nan 0.000 0.461 68 P HA 0.207 nan 4.420 nan 0.000 0.212 68 P C -0.593 176.602 177.300 -0.175 0.000 1.816 68 P CA -0.055 62.972 63.100 -0.121 0.000 0.944 68 P CB 0.267 31.945 31.700 -0.036 0.000 1.896 69 V N 0.258 120.009 119.914 -0.272 0.000 2.531 69 V HA 0.571 4.691 4.120 0.000 0.000 0.301 69 V C 0.477 176.305 176.094 -0.444 0.000 1.034 69 V CA -0.620 61.498 62.300 -0.304 0.000 0.865 69 V CB 1.476 33.105 31.823 -0.324 0.000 0.995 69 V HN 0.319 nan 8.190 nan 0.000 0.424 70 Q N 1.757 121.340 119.800 -0.360 0.000 2.214 70 Q HA 0.600 4.941 4.340 0.000 0.000 0.251 70 Q C 1.131 176.879 176.000 -0.420 0.000 0.936 70 Q CA -0.129 55.418 55.803 -0.427 0.000 0.894 70 Q CB 1.313 nan 28.738 nan 0.000 1.252 70 Q HN 2.306 nan 8.270 nan 0.000 0.448 71 G N -0.827 107.658 108.800 -0.525 0.000 2.153 71 G HA2 -0.038 3.922 3.960 0.000 0.000 0.252 71 G HA3 -0.038 3.922 3.960 0.000 0.000 0.252 71 G C 0.435 175.013 174.900 -0.537 0.000 0.994 71 G CA 0.973 45.808 45.100 -0.442 0.000 0.698 71 G HN 2.093 nan 8.290 nan 0.000 0.521 72 V N -2.766 116.694 119.914 -0.756 0.000 2.630 72 V HA 0.929 5.049 4.120 0.000 0.000 0.305 72 V C -0.296 175.399 176.094 -0.666 0.000 1.046 72 V CA -1.896 60.100 62.300 -0.507 0.000 0.934 72 V CB 1.432 33.087 31.823 -0.280 0.000 1.003 72 V HN 0.371 nan 8.190 nan 0.000 0.451 73 Y N 1.728 122.031 120.300 0.005 0.000 2.512 73 Y HA 0.779 5.329 4.550 0.000 0.000 0.348 73 Y C 0.568 176.518 175.900 0.083 0.000 0.990 73 Y CA -0.536 57.610 58.100 0.077 0.000 1.033 73 Y CB 2.058 40.538 38.460 0.034 0.000 1.259 73 Y HN 1.041 nan 8.280 nan 0.000 0.461 74 A N 1.519 124.486 122.820 0.244 0.000 2.520 74 A HA 0.515 4.835 4.320 0.000 0.000 0.245 74 A C 0.173 177.831 177.584 0.124 0.000 1.072 74 A CA 0.129 52.251 52.037 0.142 0.000 0.761 74 A CB -0.448 18.614 19.000 0.103 0.000 1.004 74 A HN 0.890 nan 8.150 nan 0.000 0.499 75 A N 3.072 125.946 122.820 0.091 0.000 2.880 75 A HA 0.608 4.928 4.320 0.000 0.000 0.328 75 A C 0.809 178.436 177.584 0.071 0.000 1.440 75 A CA 0.205 52.290 52.037 0.079 0.000 1.068 75 A CB -1.023 18.020 19.000 0.073 0.000 1.163 75 A HN 2.703 nan 8.150 nan 0.000 0.510 76 G N 2.121 110.964 108.800 0.072 0.000 3.035 76 G HA2 -0.108 3.852 3.960 0.000 0.000 0.674 76 G HA3 -0.108 3.852 3.960 0.000 0.000 0.674 76 G C -0.345 174.599 174.900 0.074 0.000 1.159 76 G CA -0.981 44.163 45.100 0.073 0.000 1.098 76 G HN 0.893 nan 8.290 nan 0.000 0.473 77 R N 0.046 120.588 120.500 0.069 0.000 2.566 77 R HA 0.242 4.582 4.340 0.000 0.000 0.273 77 R C 0.039 176.385 176.300 0.076 0.000 0.981 77 R CA -0.001 56.137 56.100 0.063 0.000 1.091 77 R CB 0.556 30.888 30.300 0.053 0.000 0.924 77 R HN 0.518 nan 8.270 nan 0.000 0.411 78 L N 3.189 124.452 121.223 0.067 0.000 2.372 78 L HA 0.279 4.619 4.340 0.000 0.000 0.273 78 L C -0.767 176.136 176.870 0.055 0.000 0.989 78 L CA -0.524 54.366 54.840 0.084 0.000 0.841 78 L CB 1.453 43.559 42.059 0.080 0.000 1.225 78 L HN 0.477 nan 8.230 nan 0.000 0.414 79 D N 1.985 122.418 120.400 0.056 0.000 2.362 79 D HA 0.039 4.679 4.640 0.000 0.000 0.238 79 D C 1.157 177.464 176.300 0.011 0.000 1.212 79 D CA 0.075 54.092 54.000 0.029 0.000 0.902 79 D CB 0.932 41.750 40.800 0.029 0.000 1.180 79 D HN 0.598 nan 8.370 nan 0.000 0.445 80 R N 0.867 121.352 120.500 -0.026 0.000 2.127 80 R HA -0.172 4.168 4.340 0.000 0.000 0.238 80 R C 0.740 176.953 176.300 -0.145 0.000 1.134 80 R CA 1.817 57.867 56.100 -0.082 0.000 0.975 80 R CB -0.433 29.807 30.300 -0.100 0.000 0.865 80 R HN 0.348 nan 8.270 nan 0.000 0.447 81 D N -0.393 119.961 120.400 -0.076 0.000 2.340 81 D HA 0.069 4.709 4.640 0.000 0.000 0.220 81 D C -0.266 176.189 176.300 0.258 0.000 1.039 81 D CA -0.103 53.902 54.000 0.008 0.000 0.866 81 D CB 0.134 41.011 40.800 0.128 0.000 0.913 81 D HN 0.182 nan 8.370 nan 0.000 0.523 82 S N -0.454 115.351 115.700 0.174 0.000 2.718 82 S HA 0.546 5.016 4.470 0.000 0.000 0.300 82 S C -0.105 174.636 174.600 0.236 0.000 1.117 82 S CA -0.807 57.529 58.200 0.227 0.000 1.002 82 S CB 2.071 65.380 63.200 0.183 0.000 1.092 82 S HN 0.100 nan 8.310 nan 0.000 0.542 83 E N -0.629 119.740 120.200 0.281 0.000 2.392 83 E HA 0.704 5.054 4.350 0.000 0.000 0.269 83 E C 0.171 176.925 176.600 0.257 0.000 0.924 83 E CA -0.774 55.797 56.400 0.285 0.000 0.784 83 E CB 1.907 31.907 29.700 0.501 0.000 1.292 83 E HN 0.846 nan 8.360 nan 0.000 0.447 84 G N 0.346 109.228 108.800 0.137 0.000 2.445 84 G HA2 -0.188 3.772 3.960 0.000 0.000 0.212 84 G HA3 -0.188 3.772 3.960 0.000 0.000 0.212 84 G C -1.321 173.537 174.900 -0.070 0.000 1.217 84 G CA -0.549 44.612 45.100 0.102 0.000 1.002 84 G HN 0.441 nan 8.290 nan 0.000 0.574 85 L N 0.479 121.676 121.223 -0.044 0.000 2.433 85 L HA 0.723 5.063 4.340 0.000 0.000 0.275 85 L C -0.042 176.797 176.870 -0.052 0.000 1.128 85 L CA -0.225 54.560 54.840 -0.091 0.000 0.875 85 L CB 0.730 42.721 42.059 -0.113 0.000 1.171 85 L HN 0.919 nan 8.230 nan 0.000 0.463 86 L N 6.302 127.503 121.223 -0.038 0.000 2.356 86 L HA 0.580 4.920 4.340 0.000 0.000 0.277 86 L C -0.981 175.905 176.870 0.027 0.000 0.996 86 L CA -0.288 54.567 54.840 0.024 0.000 0.822 86 L CB 1.892 43.999 42.059 0.079 0.000 1.256 86 L HN 0.354 nan 8.230 nan 0.000 0.413 87 V N 6.477 126.392 119.914 0.000 0.000 2.394 87 V HA 0.458 4.578 4.120 0.000 0.000 0.282 87 V C -0.013 176.078 176.094 -0.006 0.000 1.031 87 V CA -0.454 61.815 62.300 -0.053 0.000 0.881 87 V CB 1.358 33.124 31.823 -0.096 0.000 0.982 87 V HN 0.596 nan 8.190 nan 0.000 0.451 88 L N 4.449 125.662 121.223 -0.016 0.000 2.346 88 L HA 0.807 5.148 4.340 0.000 0.000 0.276 88 L C -0.057 176.810 176.870 -0.005 0.000 1.006 88 L CA -0.034 54.818 54.840 0.020 0.000 0.817 88 L CB 2.161 44.230 42.059 0.017 0.000 1.272 88 L HN 0.720 nan 8.230 nan 0.000 0.421 89 T N -0.034 114.541 114.554 0.036 0.000 2.853 89 T HA 0.249 4.599 4.350 0.000 0.000 0.311 89 T C -0.234 174.515 174.700 0.082 0.000 1.307 89 T CA -0.637 61.482 62.100 0.032 0.000 1.019 89 T CB 1.308 70.198 68.868 0.038 0.000 1.264 89 T HN 0.722 nan 8.240 nan 0.000 0.497 90 N N 1.981 120.715 118.700 0.058 0.000 2.230 90 N HA 0.086 4.826 4.740 0.000 0.000 0.202 90 N C -0.114 175.446 175.510 0.082 0.000 1.119 90 N CA -0.301 52.808 53.050 0.100 0.000 0.851 90 N CB 0.027 38.537 38.487 0.038 0.000 0.990 90 N HN 0.410 nan 8.380 nan 0.000 0.497 91 N N 0.762 119.502 118.700 0.066 0.000 2.462 91 N HA 0.234 4.974 4.740 0.000 0.000 0.242 91 N C 0.973 176.512 175.510 0.049 0.000 1.010 91 N CA -0.136 52.944 53.050 0.050 0.000 0.939 91 N CB 1.216 39.732 38.487 0.049 0.000 1.127 91 N HN 0.236 nan 8.380 nan 0.000 0.509 92 G N 2.811 111.630 108.800 0.032 0.000 2.422 92 G HA2 -0.231 3.729 3.960 0.000 0.000 0.218 92 G HA3 -0.231 3.729 3.960 0.000 0.000 0.218 92 G C 1.310 176.223 174.900 0.021 0.000 1.146 92 G CA 0.998 46.107 45.100 0.015 0.000 0.769 92 G HN 0.666 nan 8.290 nan 0.000 0.547 93 A N 0.355 123.190 122.820 0.025 0.000 1.902 93 A HA 0.077 4.397 4.320 0.000 0.000 0.217 93 A C 2.330 179.939 177.584 0.041 0.000 1.181 93 A CA 1.664 53.718 52.037 0.028 0.000 0.623 93 A CB -0.381 18.635 19.000 0.026 0.000 0.818 93 A HN 0.448 nan 8.150 nan 0.000 0.443 94 L N -0.344 120.911 121.223 0.053 0.000 2.072 94 L HA -0.118 4.222 4.340 0.000 0.000 0.205 94 L C 2.451 179.366 176.870 0.074 0.000 1.079 94 L CA 2.537 57.422 54.840 0.074 0.000 0.752 94 L CB -0.840 41.275 42.059 0.094 0.000 0.906 94 L HN 0.575 nan 8.230 nan 0.000 0.436 95 Q N -0.614 119.224 119.800 0.063 0.000 2.077 95 Q HA -0.246 4.094 4.340 0.000 0.000 0.206 95 Q C 2.146 178.176 176.000 0.050 0.000 0.989 95 Q CA 2.302 58.141 55.803 0.060 0.000 0.853 95 Q CB -0.254 28.515 28.738 0.052 0.000 0.907 95 Q HN 0.659 nan 8.270 nan 0.000 0.418 96 A N 0.670 123.513 122.820 0.038 0.000 1.877 96 A HA -0.208 4.112 4.320 0.000 0.000 0.216 96 A C 2.082 179.690 177.584 0.041 0.000 1.186 96 A CA 1.544 53.601 52.037 0.032 0.000 0.620 96 A CB -0.654 18.359 19.000 0.022 0.000 0.822 96 A HN 0.411 nan 8.150 nan 0.000 0.443 97 R N -0.530 119.998 120.500 0.046 0.000 2.091 97 R HA -0.081 4.259 4.340 0.000 0.000 0.238 97 R C 1.925 178.260 176.300 0.057 0.000 1.136 97 R CA 1.659 57.787 56.100 0.048 0.000 0.959 97 R CB -0.335 29.995 30.300 0.050 0.000 0.856 97 R HN 0.546 nan 8.270 nan 0.000 0.437 98 L N -0.409 120.856 121.223 0.069 0.000 2.179 98 L HA -0.072 4.268 4.340 0.000 0.000 0.208 98 L C 2.493 179.403 176.870 0.068 0.000 1.096 98 L CA 1.469 56.355 54.840 0.078 0.000 0.779 98 L CB -0.352 41.768 42.059 0.101 0.000 0.922 98 L HN 0.424 nan 8.230 nan 0.000 0.443 99 T N -2.484 112.107 114.554 0.062 0.000 2.896 99 T HA -0.111 4.239 4.350 0.000 0.000 0.263 99 T C 0.955 175.689 174.700 0.056 0.000 1.050 99 T CA -0.065 62.070 62.100 0.059 0.000 1.140 99 T CB -0.352 68.546 68.868 0.051 0.000 0.877 99 T HN 0.388 nan 8.240 nan 0.000 0.457 100 Q N 2.233 122.064 119.800 0.052 0.000 2.340 100 Q HA 0.433 4.773 4.340 0.000 0.000 0.249 100 Q C -2.770 173.267 176.000 0.062 0.000 0.957 100 Q CA -2.286 53.547 55.803 0.050 0.000 0.882 100 Q CB -0.252 28.510 28.738 0.040 0.000 1.235 100 Q HN 0.113 nan 8.270 nan 0.000 0.439 101 P HA 0.220 nan 4.420 nan 0.000 0.267 101 P C -0.542 176.810 177.300 0.087 0.000 1.201 101 P CA 0.224 63.374 63.100 0.084 0.000 0.775 101 P CB 0.471 32.215 31.700 0.074 0.000 0.854 102 G N 0.578 109.452 108.800 0.124 0.000 2.411 102 G HA2 0.276 4.236 3.960 0.000 0.000 0.295 102 G HA3 0.276 4.236 3.960 0.000 0.000 0.295 102 G C -0.340 174.656 174.900 0.160 0.000 1.542 102 G CA -0.821 44.343 45.100 0.106 0.000 0.814 102 G HN 0.468 nan 8.290 nan 0.000 0.557 103 K N -0.589 119.849 120.400 0.063 0.000 2.505 103 K HA 0.196 4.516 4.320 0.000 0.000 0.192 103 K C 1.196 177.838 176.600 0.070 0.000 1.025 103 K CA 0.110 56.382 56.287 -0.025 0.000 1.086 103 K CB 0.533 32.921 32.500 -0.187 0.000 0.840 103 K HN 0.347 nan 8.250 nan 0.000 0.514 104 R N 0.046 120.620 120.500 0.124 0.000 2.469 104 R HA 0.100 4.440 4.340 0.000 0.000 0.250 104 R C -0.085 176.282 176.300 0.110 0.000 0.909 104 R CA 0.136 56.298 56.100 0.104 0.000 1.050 104 R CB 1.133 31.462 30.300 0.048 0.000 1.256 104 R HN -0.026 nan 8.270 nan 0.000 0.550 105 T N 1.173 115.807 114.554 0.133 0.000 3.377 105 T HA 0.244 4.594 4.350 0.000 0.000 0.270 105 T C 0.184 174.923 174.700 0.066 0.000 1.586 105 T CA -0.418 61.730 62.100 0.080 0.000 1.487 105 T CB 1.014 69.918 68.868 0.059 0.000 0.994 105 T HN 0.234 nan 8.240 nan 0.000 0.689 106 G N 1.856 110.689 108.800 0.054 0.000 2.398 106 G HA2 0.328 4.288 3.960 0.000 0.000 0.246 106 G HA3 0.328 4.288 3.960 0.000 0.000 0.246 106 G C -0.311 174.480 174.900 -0.181 0.000 1.289 106 G CA -0.400 44.557 45.100 -0.238 0.000 0.869 106 G HN 0.407 nan 8.290 nan 0.000 0.543 107 K N 1.791 122.058 120.400 -0.221 0.000 2.235 107 K HA 0.386 4.706 4.320 0.000 0.000 0.266 107 K C -0.460 176.014 176.600 -0.210 0.000 0.980 107 K CA -0.415 55.764 56.287 -0.181 0.000 0.849 107 K CB 2.090 34.540 32.500 -0.083 0.000 1.098 107 K HN 0.353 nan 8.250 nan 0.000 0.445 108 I N 3.916 124.343 120.570 -0.239 0.000 2.339 108 I HA 0.276 4.446 4.170 0.000 0.000 0.290 108 I C -0.904 175.099 176.117 -0.189 0.000 0.994 108 I CA -0.836 60.405 61.300 -0.097 0.000 1.191 108 I CB 0.654 38.714 38.000 0.098 0.000 1.343 108 I HN 0.454 nan 8.210 nan 0.000 0.458 109 Y N 5.072 125.399 120.300 0.045 0.000 2.429 109 Y HA 0.471 5.021 4.550 0.000 0.000 0.342 109 Y C -0.765 175.148 175.900 0.022 0.000 1.004 109 Y CA -0.708 57.470 58.100 0.130 0.000 1.075 109 Y CB 1.568 40.083 38.460 0.090 0.000 1.214 109 Y HN 0.327 nan 8.280 nan 0.000 0.455 110 Y N 1.636 122.186 120.300 0.417 0.000 2.331 110 Y HA 0.610 5.160 4.550 0.000 0.000 0.338 110 Y C -0.595 175.582 175.900 0.461 0.000 0.992 110 Y CA -0.956 57.390 58.100 0.410 0.000 1.121 110 Y CB 1.451 40.118 38.460 0.345 0.000 1.184 110 Y HN 0.231 nan 8.280 nan 0.000 0.469 111 V N 3.843 124.027 119.914 0.449 0.000 2.531 111 V HA 0.322 4.442 4.120 0.000 0.000 0.301 111 V C -0.597 175.362 176.094 -0.224 0.000 1.034 111 V CA -1.139 61.242 62.300 0.134 0.000 0.865 111 V CB 1.624 33.482 31.823 0.057 0.000 0.995 111 V HN 0.690 nan 8.190 nan 0.000 0.424 112 Q N 3.230 122.600 119.800 -0.717 0.000 2.274 112 Q HA 0.690 5.030 4.340 0.000 0.000 0.256 112 Q C -0.780 174.912 176.000 -0.514 0.000 0.927 112 Q CA -0.429 54.680 55.803 -1.156 0.000 0.939 112 Q CB 1.847 29.647 28.738 -1.563 0.000 1.201 112 Q HN 0.842 nan 8.270 nan 0.000 0.426 113 V N 0.421 120.108 119.914 -0.379 0.000 3.001 113 V HA 0.545 4.665 4.120 0.000 0.000 0.314 113 V C -0.637 175.394 176.094 -0.106 0.000 1.099 113 V CA -1.070 61.135 62.300 -0.159 0.000 0.989 113 V CB 1.934 33.733 31.823 -0.041 0.000 1.040 113 V HN 0.780 nan 8.190 nan 0.000 0.434 114 E N 1.847 122.036 120.200 -0.019 0.000 2.290 114 E HA 0.535 4.885 4.350 0.000 0.000 0.277 114 E C 0.503 177.186 176.600 0.139 0.000 1.035 114 E CA 0.786 57.193 56.400 0.012 0.000 0.873 114 E CB 0.992 30.688 29.700 -0.006 0.000 1.029 114 E HN 1.503 nan 8.360 nan 0.000 0.419 115 G N 2.652 111.520 108.800 0.112 0.000 2.710 115 G HA2 -0.205 3.755 3.960 0.000 0.000 0.668 115 G HA3 -0.205 3.755 3.960 0.000 0.000 0.668 115 G C -0.643 174.333 174.900 0.126 0.000 1.320 115 G CA -0.931 44.302 45.100 0.221 0.000 0.860 115 G HN 0.491 nan 8.290 nan 0.000 0.538 116 I N 1.699 122.317 120.570 0.080 0.000 2.390 116 I HA 0.312 4.482 4.170 0.000 0.000 0.283 116 I C -2.160 173.671 176.117 -0.478 0.000 1.016 116 I CA -1.957 59.253 61.300 -0.149 0.000 1.151 116 I CB 2.067 40.030 38.000 -0.062 0.000 1.293 116 I HN 0.173 nan 8.210 nan 0.000 0.458 117 P HA 0.004 nan 4.420 nan 0.000 0.264 117 P C 0.131 177.129 177.300 -0.504 0.000 1.183 117 P CA 0.049 62.347 63.100 -1.338 0.000 0.763 117 P CB 0.353 31.535 31.700 -0.864 0.000 0.807 118 T N -0.122 114.260 114.554 -0.286 0.000 2.828 118 T HA 0.059 4.409 4.350 0.000 0.000 0.290 118 T C 1.290 175.953 174.700 -0.062 0.000 1.019 118 T CA -0.504 61.555 62.100 -0.068 0.000 1.031 118 T CB 0.481 69.384 68.868 0.058 0.000 1.001 118 T HN 0.326 nan 8.240 nan 0.000 0.531 119 Q N 0.406 120.189 119.800 -0.028 0.000 2.135 119 Q HA -0.177 4.163 4.340 0.000 0.000 0.204 119 Q C 1.868 177.869 176.000 0.002 0.000 0.981 119 Q CA 2.181 57.974 55.803 -0.017 0.000 0.856 119 Q CB -0.478 28.256 28.738 -0.007 0.000 0.902 119 Q HN 0.942 nan 8.270 nan 0.000 0.425 120 D N 0.269 120.682 120.400 0.020 0.000 2.117 120 D HA -0.128 4.512 4.640 0.000 0.000 0.197 120 D C 1.818 178.150 176.300 0.052 0.000 0.987 120 D CA 1.506 55.528 54.000 0.038 0.000 0.829 120 D CB 0.030 40.859 40.800 0.048 0.000 0.961 120 D HN 0.218 nan 8.370 nan 0.000 0.460 121 A N 0.054 122.915 122.820 0.068 0.000 1.877 121 A HA -0.081 4.239 4.320 0.000 0.000 0.216 121 A C 2.375 179.983 177.584 0.040 0.000 1.186 121 A CA 1.118 53.213 52.037 0.096 0.000 0.620 121 A CB -0.878 18.212 19.000 0.149 0.000 0.822 121 A HN 0.364 nan 8.150 nan 0.000 0.443 122 L N -0.689 120.528 121.223 -0.010 0.000 2.046 122 L HA -0.213 4.127 4.340 0.000 0.000 0.208 122 L C 2.600 179.478 176.870 0.013 0.000 1.077 122 L CA 1.660 56.492 54.840 -0.013 0.000 0.747 122 L CB -0.645 41.394 42.059 -0.033 0.000 0.896 122 L HN 0.464 nan 8.230 nan 0.000 0.432 123 E N 0.151 120.362 120.200 0.018 0.000 2.077 123 E HA -0.230 4.120 4.350 0.000 0.000 0.193 123 E C 2.321 178.943 176.600 0.036 0.000 0.989 123 E CA 1.148 57.563 56.400 0.025 0.000 0.800 123 E CB -0.156 29.558 29.700 0.023 0.000 0.746 123 E HN 0.515 nan 8.360 nan 0.000 0.452 124 A N 1.318 124.168 122.820 0.049 0.000 1.877 124 A HA -0.172 4.148 4.320 0.000 0.000 0.216 124 A C 2.212 179.831 177.584 0.058 0.000 1.186 124 A CA 1.087 53.163 52.037 0.064 0.000 0.620 124 A CB -0.721 18.337 19.000 0.097 0.000 0.822 124 A HN 0.136 nan 8.150 nan 0.000 0.443 125 L N -1.137 120.121 121.223 0.057 0.000 2.079 125 L HA -0.232 4.108 4.340 0.000 0.000 0.210 125 L C 2.893 179.789 176.870 0.042 0.000 1.081 125 L CA 1.678 56.546 54.840 0.047 0.000 0.752 125 L CB -0.473 41.609 42.059 0.039 0.000 0.896 125 L HN 0.373 nan 8.230 nan 0.000 0.433 126 R N -0.437 120.087 120.500 0.041 0.000 2.090 126 R HA -0.068 4.272 4.340 0.000 0.000 0.228 126 R C 1.941 178.267 176.300 0.044 0.000 1.110 126 R CA 1.193 57.321 56.100 0.046 0.000 0.973 126 R CB -0.203 30.120 30.300 0.038 0.000 0.869 126 R HN 0.377 nan 8.270 nan 0.000 0.440 127 N N -0.639 118.082 118.700 0.035 0.000 2.395 127 N HA 0.061 4.801 4.740 0.000 0.000 0.175 127 N C 0.299 175.823 175.510 0.024 0.000 1.029 127 N CA 1.079 54.145 53.050 0.027 0.000 0.897 127 N CB 0.932 39.434 38.487 0.025 0.000 0.991 127 N HN 0.298 nan 8.380 nan 0.000 0.441 128 G N -0.137 108.678 108.800 0.024 0.000 2.764 128 G HA2 0.146 4.106 3.960 0.000 0.000 0.678 128 G HA3 0.146 4.106 3.960 0.000 0.000 0.678 128 G C -0.994 173.904 174.900 -0.003 0.000 1.341 128 G CA -0.421 44.684 45.100 0.008 0.000 0.836 128 G HN 0.286 nan 8.290 nan 0.000 0.632 129 V N -1.194 118.693 119.914 -0.046 0.000 3.001 129 V HA 0.961 5.081 4.120 0.000 0.000 0.314 129 V C 0.231 176.200 176.094 -0.208 0.000 1.099 129 V CA -0.727 61.499 62.300 -0.124 0.000 0.989 129 V CB 2.011 33.716 31.823 -0.197 0.000 1.040 129 V HN 1.141 nan 8.190 nan 0.000 0.434 130 T N 4.796 119.192 114.554 -0.262 0.000 2.733 130 T HA 0.642 4.992 4.350 0.000 0.000 0.294 130 T C -0.022 174.495 174.700 -0.305 0.000 0.956 130 T CA -0.103 61.882 62.100 -0.191 0.000 0.987 130 T CB 0.312 69.141 68.868 -0.064 0.000 0.920 130 T HN 0.577 nan 8.240 nan 0.000 0.470 131 L N 2.909 124.007 121.223 -0.208 0.000 2.544 131 L HA 0.450 4.790 4.340 0.000 0.000 0.256 131 L C 2.174 179.014 176.870 -0.050 0.000 1.097 131 L CA -1.177 53.577 54.840 -0.144 0.000 0.812 131 L CB 0.454 42.447 42.059 -0.111 0.000 1.440 131 L HN 0.578 nan 8.230 nan 0.000 0.496 132 N N 0.709 119.400 118.700 -0.015 0.000 2.272 132 N HA -0.212 4.528 4.740 0.000 0.000 0.185 132 N C 0.665 176.171 175.510 -0.007 0.000 1.014 132 N CA 1.631 54.681 53.050 0.000 0.000 0.870 132 N CB -0.475 38.018 38.487 0.009 0.000 0.975 132 N HN 0.758 nan 8.380 nan 0.000 0.433 133 D N -0.950 119.441 120.400 -0.015 0.000 2.349 133 D HA 0.264 4.904 4.640 0.000 0.000 0.214 133 D C 0.944 177.235 176.300 -0.015 0.000 1.063 133 D CA 0.242 54.235 54.000 -0.011 0.000 0.847 133 D CB 0.269 41.064 40.800 -0.009 0.000 0.933 133 D HN 0.450 nan 8.370 nan 0.000 0.513 134 G N 0.586 109.371 108.800 -0.025 0.000 2.381 134 G HA2 0.034 3.994 3.960 0.000 0.000 0.672 134 G HA3 0.034 3.994 3.960 0.000 0.000 0.672 134 G C -3.107 171.768 174.900 -0.042 0.000 1.324 134 G CA -0.811 44.273 45.100 -0.025 0.000 0.975 134 G HN 0.044 nan 8.290 nan 0.000 0.593 135 P HA 0.372 nan 4.420 nan 0.000 0.272 135 P C 0.483 177.763 177.300 -0.033 0.000 1.230 135 P CA 0.358 63.433 63.100 -0.042 0.000 0.788 135 P CB 0.727 32.413 31.700 -0.024 0.000 0.949 136 T N -0.728 113.804 114.554 -0.037 0.000 2.943 136 T HA 0.543 4.893 4.350 0.000 0.000 0.284 136 T C 0.478 175.183 174.700 0.009 0.000 1.015 136 T CA -0.895 61.196 62.100 -0.014 0.000 1.042 136 T CB 0.431 69.285 68.868 -0.023 0.000 1.055 136 T HN 0.157 nan 8.240 nan 0.000 0.500 137 L N 1.793 123.036 121.223 0.033 0.000 2.453 137 L HA 0.378 4.718 4.340 0.000 0.000 0.261 137 L C -1.967 174.942 176.870 0.065 0.000 1.179 137 L CA -2.325 52.545 54.840 0.049 0.000 0.813 137 L CB 0.112 42.217 42.059 0.077 0.000 1.110 137 L HN 0.498 nan 8.230 nan 0.000 0.466 138 P HA 0.095 nan 4.420 nan 0.000 0.265 138 P C -1.124 176.267 177.300 0.152 0.000 1.187 138 P CA 0.171 63.310 63.100 0.066 0.000 0.766 138 P CB 0.680 32.393 31.700 0.021 0.000 0.820 139 A N 2.338 125.250 122.820 0.152 0.000 2.566 139 A HA 0.769 5.089 4.320 0.000 0.000 0.292 139 A C -0.216 177.471 177.584 0.173 0.000 1.112 139 A CA -0.414 51.750 52.037 0.211 0.000 0.707 139 A CB 1.313 20.384 19.000 0.117 0.000 1.302 139 A HN 0.532 nan 8.150 nan 0.000 0.409 140 G N -0.604 108.303 108.800 0.177 0.000 2.395 140 G HA2 0.703 4.663 3.960 0.000 0.000 0.283 140 G HA3 0.703 4.663 3.960 0.000 0.000 0.283 140 G C -0.272 174.660 174.900 0.053 0.000 1.178 140 G CA 0.324 45.490 45.100 0.110 0.000 0.837 140 G HN 1.886 nan 8.290 nan 0.000 0.518 141 A N 2.203 125.042 122.820 0.032 0.000 2.465 141 A HA 0.746 5.066 4.320 0.000 0.000 0.292 141 A C -0.930 176.652 177.584 -0.003 0.000 1.041 141 A CA -0.674 51.367 52.037 0.007 0.000 0.718 141 A CB 1.793 20.799 19.000 0.009 0.000 1.266 141 A HN 0.523 nan 8.150 nan 0.000 0.403 142 E N 1.692 121.882 120.200 -0.017 0.000 2.343 142 E HA 0.373 4.723 4.350 0.000 0.000 0.278 142 E C -1.136 175.455 176.600 -0.015 0.000 0.910 142 E CA -0.595 55.796 56.400 -0.015 0.000 0.757 142 E CB 2.011 31.706 29.700 -0.008 0.000 1.218 142 E HN 0.653 nan 8.360 nan 0.000 0.435 143 L N 1.883 123.096 121.223 -0.017 0.000 2.416 143 L HA 0.319 4.659 4.340 0.000 0.000 0.272 143 L C 0.426 177.310 176.870 0.023 0.000 1.161 143 L CA -0.344 54.493 54.840 -0.004 0.000 0.845 143 L CB 0.460 42.503 42.059 -0.026 0.000 1.119 143 L HN 0.329 nan 8.230 nan 0.000 0.464 144 V N -0.828 119.125 119.914 0.066 0.000 3.159 144 V HA 0.523 4.643 4.120 0.000 0.000 0.308 144 V C -0.680 175.444 176.094 0.050 0.000 1.190 144 V CA -1.190 61.147 62.300 0.061 0.000 1.037 144 V CB 2.094 33.975 31.823 0.096 0.000 1.060 144 V HN 0.521 nan 8.190 nan 0.000 0.437 145 D N 1.336 121.714 120.400 -0.035 0.000 2.382 145 D HA 0.154 4.794 4.640 0.000 0.000 0.240 145 D C 0.190 176.300 176.300 -0.317 0.000 1.146 145 D CA 0.233 54.164 54.000 -0.115 0.000 0.897 145 D CB 1.063 41.774 40.800 -0.147 0.000 1.197 145 D HN 0.932 nan 8.370 nan 0.000 0.432 146 E N 1.379 121.313 120.200 -0.444 0.000 2.558 146 E HA 0.004 4.354 4.350 0.000 0.000 0.255 146 E C -2.173 173.839 176.600 -0.980 0.000 0.968 146 E CA -1.072 54.697 56.400 -1.051 0.000 0.939 146 E CB 0.350 29.675 29.700 -0.625 0.000 0.921 146 E HN 0.025 nan 8.360 nan 0.000 0.477 147 P HA -0.006 nan 4.420 nan 0.000 0.268 147 P C -0.444 176.150 177.300 -1.178 0.000 1.205 147 P CA 0.096 62.302 63.100 -1.491 0.000 0.771 147 P CB 1.169 31.288 31.700 -2.635 0.000 0.858 148 A N 3.628 125.950 122.820 -0.829 0.000 2.119 148 A HA -0.078 4.242 4.320 0.000 0.000 0.217 148 A C 1.288 178.679 177.584 -0.322 0.000 1.153 148 A CA 0.519 52.286 52.037 -0.450 0.000 0.692 148 A CB -0.966 17.895 19.000 -0.232 0.000 0.799 148 A HN 0.811 nan 8.150 nan 0.000 0.458 149 W N -1.484 119.675 121.300 -0.235 0.000 3.353 149 W HA 0.443 5.103 4.660 0.000 0.000 0.304 149 W C -0.014 176.433 176.519 -0.120 0.000 1.273 149 W CA -0.962 56.312 57.345 -0.118 0.000 1.773 149 W CB -0.819 28.603 29.460 -0.063 0.000 1.095 149 W HN 0.153 nan 8.180 nan 0.000 0.676 150 L N 3.140 124.092 121.223 -0.451 0.000 2.453 150 L HA 0.133 4.473 4.340 0.000 0.000 0.272 150 L C 0.028 176.787 176.870 -0.184 0.000 1.182 150 L CA -0.143 54.343 54.840 -0.590 0.000 0.858 150 L CB 0.092 41.650 42.059 -0.835 0.000 1.120 150 L HN 0.167 nan 8.230 nan 0.000 0.474 151 W N 4.902 126.238 121.300 0.061 0.000 2.509 151 W HA 0.769 5.430 4.660 0.000 0.000 0.351 151 W C -2.346 174.202 176.519 0.049 0.000 1.107 151 W CA -2.390 54.992 57.345 0.062 0.000 1.264 151 W CB -0.917 28.598 29.460 0.092 0.000 1.312 151 W HN 0.418 nan 8.180 nan 0.000 0.608 152 P HA 0.230 nan 4.420 nan 0.000 0.274 152 P C -0.972 176.471 177.300 0.238 0.000 1.231 152 P CA -0.446 62.743 63.100 0.148 0.000 0.790 152 P CB 1.126 32.900 31.700 0.123 0.000 0.951 153 R N 1.657 122.230 120.500 0.122 0.000 2.474 153 R HA 0.332 4.672 4.340 0.000 0.000 0.295 153 R C -0.312 176.036 176.300 0.080 0.000 0.980 153 R CA -0.617 55.549 56.100 0.111 0.000 0.934 153 R CB 0.599 30.868 30.300 -0.052 0.000 1.101 153 R HN 0.400 nan 8.270 nan 0.000 0.469 154 N N 4.806 123.586 118.700 0.134 0.000 2.511 154 N HA 0.316 5.056 4.740 0.000 0.000 0.249 154 N C -2.480 173.144 175.510 0.189 0.000 0.971 154 N CA -1.721 51.410 53.050 0.134 0.000 0.938 154 N CB 1.240 39.820 38.487 0.154 0.000 1.131 154 N HN 0.323 nan 8.380 nan 0.000 0.505 155 P HA 0.431 nan 4.420 nan 0.000 0.278 155 P C -2.816 174.449 177.300 -0.059 0.000 1.258 155 P CA -1.325 61.795 63.100 0.033 0.000 0.811 155 P CB 0.380 32.110 31.700 0.050 0.000 1.063 156 P HA 0.115 nan 4.420 nan 0.000 0.272 156 P C 0.303 177.551 177.300 -0.087 0.000 1.240 156 P CA -0.197 62.869 63.100 -0.057 0.000 0.791 156 P CB 0.242 31.928 31.700 -0.022 0.000 0.978 157 I N -1.903 118.608 120.570 -0.099 0.000 2.948 157 I HA 0.166 4.336 4.170 0.000 0.000 0.290 157 I C 0.822 176.903 176.117 -0.060 0.000 1.226 157 I CA -0.354 60.886 61.300 -0.099 0.000 1.413 157 I CB 0.094 38.026 38.000 -0.113 0.000 1.352 157 I HN 0.126 nan 8.210 nan 0.000 0.597 161 K N 0.128 120.520 120.400 -0.012 0.000 3.163 161 K HA 0.657 4.977 4.320 0.000 0.000 0.186 161 K C 0.469 177.064 176.600 -0.009 0.000 1.111 161 K CA 0.424 56.705 56.287 -0.011 0.000 0.918 161 K CB 0.737 nan 32.500 nan 0.000 1.059 161 K HN 1.439 nan 8.250 nan 0.000 0.558 162 S N -0.713 114.981 115.700 -0.009 0.000 2.597 162 S HA 0.268 4.738 4.470 0.000 0.000 0.275 162 S C -0.022 174.575 174.600 -0.006 0.000 1.040 162 S CA 0.002 58.198 58.200 -0.007 0.000 1.187 162 S CB -0.196 63.000 63.200 -0.007 0.000 0.988 162 S HN 0.612 nan 8.310 nan 0.000 0.490 163 I N 4.862 125.427 120.570 -0.008 0.000 2.395 163 I HA 0.411 4.581 4.170 0.000 0.000 0.289 163 I C -2.141 173.972 176.117 -0.006 0.000 1.023 163 I CA -2.077 59.220 61.300 -0.004 0.000 1.350 163 I CB 1.408 39.403 38.000 -0.007 0.000 1.409 163 I HN 0.183 nan 8.210 nan 0.000 0.507 164 P HA 0.264 nan 4.420 nan 0.000 0.276 164 P C -1.003 176.287 177.300 -0.018 0.000 1.261 164 P CA -0.284 62.812 63.100 -0.006 0.000 0.800 164 P CB 0.922 32.623 31.700 0.001 0.000 1.066 165 T N -2.866 111.664 114.554 -0.040 0.000 2.942 165 T HA 0.710 5.060 4.350 0.000 0.000 0.289 165 T C -0.159 174.485 174.700 -0.094 0.000 1.044 165 T CA -0.617 61.429 62.100 -0.090 0.000 1.023 165 T CB 1.121 69.899 68.868 -0.149 0.000 1.123 165 T HN 0.621 nan 8.240 nan 0.000 0.512 166 S N -0.413 115.188 115.700 -0.166 0.000 2.651 166 S HA 0.738 5.208 4.470 0.000 0.000 0.279 166 S C -2.011 172.432 174.600 -0.261 0.000 1.148 166 S CA -1.191 56.942 58.200 -0.112 0.000 0.837 166 S CB 0.935 64.091 63.200 -0.074 0.000 1.138 166 S HN 0.853 nan 8.310 nan 0.000 0.478 167 W N 0.477 121.743 121.300 -0.057 0.000 2.666 167 W HA 0.741 5.401 4.660 0.000 0.000 0.334 167 W C -0.827 175.669 176.519 -0.038 0.000 1.051 167 W CA -0.678 56.645 57.345 -0.036 0.000 1.224 167 W CB 1.567 31.007 29.460 -0.034 0.000 1.405 167 W HN 0.561 nan 8.180 nan 0.000 0.513 168 L N 2.800 124.149 121.223 0.210 0.000 2.354 168 L HA 0.540 4.880 4.340 0.000 0.000 0.269 168 L C -0.169 176.734 176.870 0.056 0.000 1.005 168 L CA -1.338 53.554 54.840 0.087 0.000 0.819 168 L CB 1.902 43.966 42.059 0.008 0.000 1.311 168 L HN 0.264 nan 8.230 nan 0.000 0.423 169 K N 3.421 123.773 120.400 -0.080 0.000 2.293 169 K HA 0.604 4.924 4.320 0.000 0.000 0.267 169 K C -1.328 175.191 176.600 -0.136 0.000 1.010 169 K CA -0.379 55.719 56.287 -0.314 0.000 0.875 169 K CB 0.986 33.234 32.500 -0.420 0.000 1.106 169 K HN 0.537 nan 8.250 nan 0.000 0.450 170 I N 3.462 123.991 120.570 -0.069 0.000 2.406 170 I HA 0.193 4.364 4.170 0.000 0.000 0.290 170 I C -0.538 175.617 176.117 0.063 0.000 0.999 170 I CA -0.760 60.550 61.300 0.018 0.000 1.124 170 I CB 2.328 40.350 38.000 0.037 0.000 1.289 170 I HN 0.545 nan 8.210 nan 0.000 0.441 171 T N 7.166 121.729 114.554 0.016 0.000 2.772 171 T HA 0.555 4.905 4.350 0.000 0.000 0.288 171 T C -0.173 174.426 174.700 -0.167 0.000 0.994 171 T CA -0.431 61.627 62.100 -0.070 0.000 0.951 171 T CB 0.815 69.627 68.868 -0.093 0.000 0.933 171 T HN 0.258 nan 8.240 nan 0.000 0.447 172 L N 2.785 123.906 121.223 -0.169 0.000 2.344 172 L HA 0.492 4.833 4.340 0.000 0.000 0.272 172 L C -0.245 176.355 176.870 -0.450 0.000 1.035 172 L CA -0.973 53.772 54.840 -0.158 0.000 0.807 172 L CB 1.346 43.433 42.059 0.047 0.000 1.237 172 L HN 0.738 nan 8.230 nan 0.000 0.442 173 Y N -0.241 120.104 120.300 0.076 0.000 2.696 173 Y HA 0.211 4.761 4.550 0.000 0.000 0.260 173 Y C 0.301 176.233 175.900 0.053 0.000 1.165 173 Y CA -0.538 57.597 58.100 0.058 0.000 1.189 173 Y CB 0.443 38.927 38.460 0.041 0.000 1.180 173 Y HN 0.583 nan 8.280 nan 0.000 0.538 174 E N -1.789 118.485 120.200 0.124 0.000 2.425 174 E HA 0.745 5.095 4.350 0.000 0.000 0.272 174 E C -0.397 176.249 176.600 0.078 0.000 1.061 174 E CA -1.381 55.076 56.400 0.094 0.000 0.877 174 E CB 1.423 31.172 29.700 0.082 0.000 1.590 174 E HN -0.047 nan 8.360 nan 0.000 0.462 175 G N 0.948 109.787 108.800 0.064 0.000 4.973 175 G HA2 0.251 4.211 3.960 0.000 0.000 0.211 175 G HA3 0.251 4.211 3.960 0.000 0.000 0.211 175 G C -0.631 174.295 174.900 0.044 0.000 0.784 175 G CA -0.633 44.507 45.100 0.068 0.000 0.657 175 G HN 0.169 nan 8.290 nan 0.000 0.480 176 R N 0.270 120.784 120.500 0.023 0.000 2.774 176 R HA 0.186 4.526 4.340 0.000 0.000 0.269 176 R C 0.668 176.972 176.300 0.007 0.000 1.068 176 R CA -0.503 55.605 56.100 0.014 0.000 1.180 176 R CB 0.439 30.741 30.300 0.004 0.000 1.077 176 R HN 0.361 nan 8.270 nan 0.000 0.513 177 N N 1.456 120.161 118.700 0.008 0.000 2.365 177 N HA -0.121 4.619 4.740 0.000 0.000 0.265 177 N C -0.559 174.949 175.510 -0.005 0.000 1.288 177 N CA 0.586 53.640 53.050 0.007 0.000 0.869 177 N CB 0.289 38.781 38.487 0.009 0.000 1.071 177 N HN 0.487 nan 8.380 nan 0.000 0.480 178 R N 0.998 121.493 120.500 -0.008 0.000 3.502 178 R HA -0.324 4.016 4.340 0.000 0.000 0.266 178 R C 0.966 177.237 176.300 -0.048 0.000 1.077 178 R CA 0.976 57.062 56.100 -0.023 0.000 0.718 178 R CB -1.597 28.698 30.300 -0.007 0.000 1.120 178 R HN 0.795 nan 8.270 nan 0.000 0.457 179 Q N 0.603 120.364 119.800 -0.066 0.000 2.061 179 Q HA -0.160 4.180 4.340 0.000 0.000 0.204 179 Q C 1.762 177.697 176.000 -0.108 0.000 0.984 179 Q CA 2.074 57.831 55.803 -0.076 0.000 0.846 179 Q CB 0.144 28.840 28.738 -0.068 0.000 0.902 179 Q HN 0.436 nan 8.270 nan 0.000 0.421 180 V N 0.798 120.595 119.914 -0.195 0.000 2.343 180 V HA -0.258 3.862 4.120 0.000 0.000 0.247 180 V C 2.322 178.357 176.094 -0.099 0.000 1.051 180 V CA 2.039 64.218 62.300 -0.201 0.000 1.036 180 V CB -0.550 31.047 31.823 -0.375 0.000 0.654 180 V HN 0.343 nan 8.190 nan 0.000 0.451 181 R N -0.242 120.210 120.500 -0.080 0.000 2.081 181 R HA -0.112 4.228 4.340 0.000 0.000 0.235 181 R C 2.535 178.830 176.300 -0.009 0.000 1.131 181 R CA 1.452 57.533 56.100 -0.032 0.000 0.960 181 R CB -0.307 29.982 30.300 -0.018 0.000 0.856 181 R HN 0.483 nan 8.270 nan 0.000 0.436 182 R N -0.102 120.391 120.500 -0.012 0.000 2.090 182 R HA 0.010 4.350 4.340 0.000 0.000 0.228 182 R C 2.265 178.587 176.300 0.036 0.000 1.110 182 R CA 1.193 57.299 56.100 0.011 0.000 0.973 182 R CB -0.131 30.167 30.300 -0.003 0.000 0.869 182 R HN 0.215 nan 8.270 nan 0.000 0.440 183 M N 0.085 119.691 119.600 0.010 0.000 2.099 183 M HA -0.135 4.345 4.480 0.000 0.000 0.262 183 M C 2.515 178.869 176.300 0.090 0.000 1.067 183 M CA 2.171 57.491 55.300 0.033 0.000 1.124 183 M CB -0.417 32.179 32.600 -0.006 0.000 1.353 183 M HN 0.246 nan 8.290 nan 0.000 0.410 184 T N -1.381 113.209 114.554 0.061 0.000 2.821 184 T HA 0.014 4.364 4.350 0.000 0.000 0.267 184 T C 1.843 176.607 174.700 0.107 0.000 1.046 184 T CA 1.112 63.271 62.100 0.099 0.000 1.139 184 T CB -0.524 68.385 68.868 0.069 0.000 0.871 184 T HN 0.350 nan 8.240 nan 0.000 0.454 185 A N 1.268 124.127 122.820 0.065 0.000 1.933 185 A HA -0.111 4.209 4.320 0.000 0.000 0.218 185 A C 2.187 179.789 177.584 0.030 0.000 1.175 185 A CA 2.022 54.075 52.037 0.028 0.000 0.628 185 A CB -1.273 17.738 19.000 0.018 0.000 0.814 185 A HN 0.780 nan 8.150 nan 0.000 0.444 186 H N 0.150 119.218 119.070 -0.004 0.000 2.387 186 H HA -0.077 4.479 4.556 0.000 0.000 0.299 186 H C 1.684 177.012 175.328 0.001 0.000 1.090 186 H CA 2.228 58.273 56.048 -0.005 0.000 1.332 186 H CB -0.009 29.755 29.762 0.005 0.000 1.386 186 H HN 0.328 nan 8.280 nan 0.000 0.516 187 V N -3.084 116.883 119.914 0.089 0.000 3.649 187 V HA 0.403 4.523 4.120 0.000 0.000 0.275 187 V C 1.507 177.611 176.094 0.017 0.000 1.281 187 V CA 0.704 63.059 62.300 0.092 0.000 1.143 187 V CB -0.088 31.870 31.823 0.224 0.000 0.892 187 V HN 0.665 nan 8.190 nan 0.000 0.441 188 G N 0.151 108.859 108.800 -0.152 0.000 2.143 188 G HA2 -0.179 3.781 3.960 0.000 0.000 0.175 188 G HA3 -0.179 3.781 3.960 0.000 0.000 0.175 188 G C -0.428 173.911 174.900 -0.936 0.000 1.004 188 G CA -0.017 44.772 45.100 -0.518 0.000 0.671 188 G HN 0.559 nan 8.290 nan 0.000 0.512 189 F N 0.771 120.698 119.950 -0.037 0.000 2.769 189 F HA 0.401 4.928 4.527 0.000 0.000 0.358 189 F C -2.279 173.491 175.800 -0.051 0.000 1.285 189 F CA -2.186 55.787 58.000 -0.045 0.000 1.199 189 F CB 1.943 40.917 39.000 -0.044 0.000 1.558 189 F HN -0.154 nan 8.300 nan 0.000 0.583 190 P HA 0.011 nan 4.420 nan 0.000 0.265 190 P C 0.161 177.459 177.300 -0.003 0.000 1.187 190 P CA 0.296 63.397 63.100 0.001 0.000 0.766 190 P CB 0.618 32.301 31.700 -0.028 0.000 0.820 191 T N 3.600 118.146 114.554 -0.014 0.000 2.851 191 T HA 0.144 4.494 4.350 0.000 0.000 0.298 191 T C 1.428 176.095 174.700 -0.056 0.000 0.977 191 T CA 0.114 62.188 62.100 -0.042 0.000 1.126 191 T CB 0.013 68.865 68.868 -0.026 0.000 0.916 191 T HN 0.271 nan 8.240 nan 0.000 0.529 192 L N 2.249 123.405 121.223 -0.110 0.000 2.425 192 L HA 0.377 4.717 4.340 0.000 0.000 0.215 192 L C 1.190 177.989 176.870 -0.119 0.000 1.065 192 L CA 0.324 55.094 54.840 -0.117 0.000 0.842 192 L CB 0.237 42.195 42.059 -0.169 0.000 1.033 192 L HN 0.427 nan 8.230 nan 0.000 0.474 193 R N 0.319 120.728 120.500 -0.152 0.000 2.626 193 R HA 0.539 4.879 4.340 0.000 0.000 0.274 193 R C -2.152 174.150 176.300 0.003 0.000 1.031 193 R CA -0.618 55.433 56.100 -0.083 0.000 0.898 193 R CB 2.159 32.372 30.300 -0.145 0.000 1.222 193 R HN -0.122 nan 8.270 nan 0.000 0.455 194 L N 5.620 126.924 121.223 0.136 0.000 2.406 194 L HA 0.596 4.936 4.340 0.000 0.000 0.272 194 L C -1.675 175.397 176.870 0.337 0.000 0.980 194 L CA -0.352 54.621 54.840 0.220 0.000 0.831 194 L CB 1.809 43.968 42.059 0.168 0.000 1.253 194 L HN 0.655 nan 8.230 nan 0.000 0.406 195 I N 4.556 125.393 120.570 0.445 0.000 2.418 195 I HA 0.482 4.652 4.170 0.000 0.000 0.287 195 I C -0.198 176.216 176.117 0.496 0.000 1.008 195 I CA -0.708 60.884 61.300 0.488 0.000 1.104 195 I CB 1.840 40.152 38.000 0.519 0.000 1.264 195 I HN 0.564 nan 8.210 nan 0.000 0.438 196 R N 4.735 125.440 120.500 0.340 0.000 2.234 196 R HA 0.147 4.487 4.340 0.000 0.000 0.324 196 R C 0.106 176.478 176.300 0.120 0.000 1.054 196 R CA -0.020 56.108 56.100 0.048 0.000 0.912 196 R CB 0.558 30.782 30.300 -0.128 0.000 1.030 196 R HN 0.691 nan 8.270 nan 0.000 0.455 197 Y N 3.716 124.027 120.300 0.019 0.000 2.389 197 Y HA 0.359 4.909 4.550 0.000 0.000 0.292 197 Y C -0.252 175.606 175.900 -0.070 0.000 1.117 197 Y CA 0.724 58.825 58.100 0.003 0.000 1.195 197 Y CB 0.766 39.344 38.460 0.197 0.000 1.076 197 Y HN 0.605 nan 8.280 nan 0.000 0.548 198 A N 1.349 124.036 122.820 -0.222 0.000 2.549 198 A HA 0.711 5.031 4.320 0.000 0.000 0.297 198 A C -1.317 176.168 177.584 -0.166 0.000 1.061 198 A CA -0.711 51.158 52.037 -0.280 0.000 0.690 198 A CB 1.071 19.939 19.000 -0.221 0.000 1.287 198 A HN 0.295 nan 8.150 nan 0.000 0.402 199 M N 1.420 120.963 119.600 -0.095 0.000 2.322 199 M HA 0.681 5.161 4.480 0.000 0.000 0.286 199 M C 0.405 176.709 176.300 0.007 0.000 1.111 199 M CA 0.127 55.403 55.300 -0.040 0.000 0.941 199 M CB 1.398 33.989 32.600 -0.016 0.000 1.671 199 M HN 2.381 nan 8.290 nan 0.000 0.470 200 G N 2.526 111.315 108.800 -0.020 0.000 2.611 200 G HA2 -0.253 3.707 3.960 0.000 0.000 0.301 200 G HA3 -0.253 3.707 3.960 0.000 0.000 0.301 200 G C -0.009 174.801 174.900 -0.149 0.000 1.233 200 G CA 0.733 45.796 45.100 -0.063 0.000 0.993 200 G HN 0.863 nan 8.290 nan 0.000 0.553 201 D N 0.703 120.900 120.400 -0.340 0.000 2.358 201 D HA 0.277 4.917 4.640 0.000 0.000 0.224 201 D C 0.096 176.140 176.300 -0.427 0.000 1.123 201 D CA 0.423 54.198 54.000 -0.375 0.000 0.833 201 D CB 0.053 40.619 40.800 -0.389 0.000 0.946 201 D HN 0.370 nan 8.370 nan 0.000 0.505 202 Y N 0.187 120.438 120.300 -0.082 0.000 2.446 202 Y HA 0.363 4.913 4.550 0.000 0.000 0.338 202 Y C 0.909 176.684 175.900 -0.208 0.000 1.055 202 Y CA -0.827 57.205 58.100 -0.114 0.000 1.101 202 Y CB 1.821 40.230 38.460 -0.084 0.000 1.221 202 Y HN -0.224 nan 8.280 nan 0.000 0.460 203 S N 0.899 116.538 115.700 -0.101 0.000 2.671 203 S HA 0.435 4.905 4.470 0.000 0.000 0.277 203 S C -0.543 173.827 174.600 -0.384 0.000 1.165 203 S CA -0.956 56.987 58.200 -0.428 0.000 0.822 203 S CB 0.813 63.606 63.200 -0.677 0.000 1.150 203 S HN 0.683 nan 8.310 nan 0.000 0.479 204 L N 0.761 121.635 121.223 -0.580 0.000 2.650 204 L HA 0.198 4.538 4.340 0.000 0.000 0.235 204 L C -0.257 176.472 176.870 -0.235 0.000 1.149 204 L CA 0.094 54.732 54.840 -0.336 0.000 0.887 204 L CB -0.800 41.084 42.059 -0.291 0.000 1.021 204 L HN 0.612 nan 8.230 nan 0.000 0.441 205 D N 1.731 122.003 120.400 -0.214 0.000 2.581 205 D HA -0.068 4.572 4.640 0.000 0.000 0.238 205 D C 0.600 176.859 176.300 -0.069 0.000 1.145 205 D CA 0.700 54.647 54.000 -0.088 0.000 0.866 205 D CB 0.051 40.825 40.800 -0.043 0.000 1.151 205 D HN 0.209 nan 8.370 nan 0.000 0.500 206 N N 0.021 118.694 118.700 -0.045 0.000 2.776 206 N HA -0.249 4.491 4.740 0.000 0.000 0.250 206 N C -0.718 174.761 175.510 -0.051 0.000 1.112 206 N CA 0.047 53.079 53.050 -0.031 0.000 0.733 206 N CB -0.808 37.665 38.487 -0.022 0.000 1.097 206 N HN 0.224 nan 8.380 nan 0.000 0.558 207 L N 0.475 121.652 121.223 -0.078 0.000 2.345 207 L HA 0.733 5.073 4.340 0.000 0.000 0.274 207 L C 0.027 176.805 176.870 -0.153 0.000 0.999 207 L CA -0.598 54.179 54.840 -0.104 0.000 0.849 207 L CB 1.013 43.003 42.059 -0.115 0.000 1.220 207 L HN 0.171 nan 8.230 nan 0.000 0.422 208 A N 3.886 126.624 122.820 -0.137 0.000 2.366 208 A HA 0.232 4.552 4.320 0.000 0.000 0.249 208 A C 0.327 177.689 177.584 -0.370 0.000 1.084 208 A CA -0.344 51.581 52.037 -0.186 0.000 0.794 208 A CB 0.094 19.038 19.000 -0.093 0.000 1.034 208 A HN 0.803 nan 8.150 nan 0.000 0.491 209 N N 0.071 118.389 118.700 -0.638 0.000 2.447 209 N HA 0.230 4.970 4.740 0.000 0.000 0.263 209 N C 1.124 176.421 175.510 -0.356 0.000 1.226 209 N CA 1.404 53.953 53.050 -0.835 0.000 0.906 209 N CB 0.249 37.862 38.487 -1.457 0.000 1.060 209 N HN 1.217 nan 8.380 nan 0.000 0.468 210 G N 2.320 110.942 108.800 -0.296 0.000 2.195 210 G HA2 -0.213 3.747 3.960 0.000 0.000 0.246 210 G HA3 -0.213 3.747 3.960 0.000 0.000 0.246 210 G C -0.224 174.908 174.900 0.387 0.000 0.984 210 G CA -0.079 45.095 45.100 0.123 0.000 0.633 210 G HN 0.651 nan 8.290 nan 0.000 0.525 211 E N 0.154 120.451 120.200 0.161 0.000 2.222 211 E HA 0.606 4.956 4.350 0.000 0.000 0.272 211 E C 0.192 177.020 176.600 0.380 0.000 0.982 211 E CA -0.675 55.846 56.400 0.201 0.000 0.842 211 E CB 1.310 31.001 29.700 -0.015 0.000 1.144 211 E HN 0.521 nan 8.360 nan 0.000 0.397 212 W N 0.771 122.179 121.300 0.180 0.000 2.975 212 W HA 0.701 5.361 4.660 0.000 0.000 0.342 212 W C -0.867 175.681 176.519 0.048 0.000 1.168 212 W CA -1.032 56.404 57.345 0.151 0.000 1.141 212 W CB 1.204 30.746 29.460 0.136 0.000 1.445 212 W HN 0.443 nan 8.180 nan 0.000 0.560 213 R N 1.192 121.850 120.500 0.264 0.000 2.584 213 R HA 0.247 4.587 4.340 0.000 0.000 0.276 213 R C -1.047 175.357 176.300 0.173 0.000 1.046 213 R CA -0.476 55.670 56.100 0.077 0.000 0.906 213 R CB 2.495 32.796 30.300 0.002 0.000 1.215 213 R HN 0.640 nan 8.270 nan 0.000 0.449 214 E N 2.990 123.276 120.200 0.144 0.000 2.259 214 E HA 0.265 4.615 4.350 0.000 0.000 0.281 214 E C -0.025 176.609 176.600 0.057 0.000 1.037 214 E CA -0.457 56.018 56.400 0.125 0.000 0.854 214 E CB 1.585 31.363 29.700 0.131 0.000 1.051 214 E HN 0.422 nan 8.360 nan 0.000 0.409 215 V N -0.145 119.790 119.914 0.036 0.000 3.119 215 V HA 0.682 4.802 4.120 0.000 0.000 0.309 215 V C -0.200 175.927 176.094 0.055 0.000 1.304 215 V CA -0.782 61.545 62.300 0.044 0.000 1.057 215 V CB 1.795 33.650 31.823 0.053 0.000 1.150 215 V HN 0.597 nan 8.190 nan 0.000 0.474 216 T N -0.548 114.067 114.554 0.102 0.000 2.926 216 T HA 0.560 4.910 4.350 0.000 0.000 0.289 216 T C -1.179 173.630 174.700 0.182 0.000 1.054 216 T CA -0.235 61.928 62.100 0.105 0.000 1.015 216 T CB 1.725 70.639 68.868 0.077 0.000 1.167 216 T HN 1.121 nan 8.240 nan 0.000 0.526 217 D N 0.000 120.486 120.400 0.143 0.000 6.856 217 D HA 0.000 4.640 4.640 0.000 0.000 0.175 217 D CA 0.000 54.092 54.000 0.153 0.000 0.868 217 D CB 0.000 40.884 40.800 0.139 0.000 0.688 217 D HN 0.000 nan 8.370 nan 0.000 0.683