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 3pcs_1_A DATA FIRST_RESID 42 DATA SEQUENCE KKSWDEMSCA EKLFKVLSFG LWNPTYSRSE RQSFQELLTV LEPVYPLPNE DATA SEQUENCE LGRVSARFSD GSSLRISVTN SELVEAEIRT ANNEKITVLL ESNEQNRLLQ DATA SEQUENCE SLPIDRHMPY IQVHRALXXX XLTDTTSMRN LLGFTSKLST TLIPHNAQTD DATA SEQUENCE PLSGPTPFSS IFMDTCRGLG NAKLSLNGVD IPANAQKLLR DALGLKDTHS DATA SEQUENCE SPTRNVIDHG ISRHDAEQIA RESSGSDKQK AEVVEFLCHP EAATAICSAF DATA SEQUENCE YQSFNVPALT LTHERISKAS EYNAERSXXT PNACINISIS QSSDGNIYVT DATA SEQUENCE SHTGVLIMAP EDRPNEMGML TNRTSYEVPQ GVKCIIDEMV SALQPRYAAS DATA SEQUENCE ETYLQN 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 42 K HA 0.000 nan 4.320 nan 0.000 0.191 42 K C 0.000 176.593 176.600 -0.011 0.000 0.988 42 K CA 0.000 56.276 56.287 -0.019 0.000 0.838 42 K CB 0.000 32.492 32.500 -0.013 0.000 1.064 43 K N 1.094 121.480 120.400 -0.022 0.000 2.564 43 K HA 0.178 4.501 4.320 0.004 0.000 0.201 43 K C -0.743 175.849 176.600 -0.013 0.000 1.086 43 K CA -0.223 56.057 56.287 -0.011 0.000 1.062 43 K CB 1.619 34.109 32.500 -0.016 0.000 0.849 43 K HN 0.346 nan 8.250 nan 0.000 0.529 44 S N 0.166 115.849 115.700 -0.029 0.000 2.583 44 S HA 0.082 4.555 4.470 0.004 0.000 0.294 44 S C -0.170 174.365 174.600 -0.108 0.000 1.121 44 S CA -0.967 57.189 58.200 -0.075 0.000 0.910 44 S CB 0.357 63.447 63.200 -0.183 0.000 1.102 44 S HN 0.414 nan 8.310 nan 0.000 0.451 45 W N 3.775 125.066 121.300 -0.015 0.000 2.350 45 W HA -0.025 4.638 4.660 0.005 0.000 0.289 45 W C 0.468 176.975 176.519 -0.020 0.000 1.215 45 W CA 1.863 59.198 57.345 -0.016 0.000 1.236 45 W CB -0.965 28.486 29.460 -0.014 0.000 1.130 45 W HN 0.800 nan 8.180 nan 0.000 0.541 46 D N 0.404 120.149 120.400 -1.091 0.000 2.342 46 D HA -0.007 4.635 4.640 0.004 0.000 0.221 46 D C 0.042 176.038 176.300 -0.506 0.000 1.101 46 D CA -0.119 53.269 54.000 -1.020 0.000 0.837 46 D CB -0.704 38.961 40.800 -1.892 0.000 0.938 46 D HN 0.336 nan 8.370 nan 0.000 0.508 47 E N 1.038 121.028 120.200 -0.350 0.000 2.105 47 E HA 0.207 4.560 4.350 0.004 0.000 0.285 47 E C -0.433 176.077 176.600 -0.149 0.000 1.055 47 E CA -0.393 55.877 56.400 -0.217 0.000 0.843 47 E CB 0.586 30.185 29.700 -0.168 0.000 1.067 47 E HN 0.097 nan 8.360 nan 0.000 0.398 48 M N 2.992 122.508 119.600 -0.140 0.000 2.249 48 M HA 0.134 4.617 4.480 0.004 0.000 0.351 48 M C 0.590 176.815 176.300 -0.125 0.000 1.180 48 M CA -0.515 54.715 55.300 -0.116 0.000 1.127 48 M CB 1.481 34.012 32.600 -0.115 0.000 1.546 48 M HN 0.533 nan 8.290 nan 0.000 0.461 49 S N 0.869 116.497 115.700 -0.120 0.000 2.580 49 S HA 0.022 4.494 4.470 0.004 0.000 0.266 49 S C 1.005 175.454 174.600 -0.251 0.000 1.354 49 S CA -0.838 57.273 58.200 -0.148 0.000 1.008 49 S CB 0.552 63.684 63.200 -0.114 0.000 0.898 49 S HN 0.881 nan 8.310 nan 0.000 0.555 50 C N 1.519 120.589 119.300 -0.384 0.000 2.413 50 C HA -0.031 4.432 4.460 0.004 0.000 0.277 50 C C 3.261 177.673 174.990 -0.963 0.000 1.228 50 C CA 1.185 59.755 59.018 -0.746 0.000 1.731 50 C CB -2.164 24.929 27.740 -1.079 0.000 2.042 50 C HN 1.027 nan 8.230 nan 0.000 0.468 51 A N 0.111 122.428 122.820 -0.840 0.000 1.915 51 A HA -0.324 3.999 4.320 0.004 0.000 0.220 51 A C 2.081 179.588 177.584 -0.128 0.000 1.198 51 A CA 2.380 54.256 52.037 -0.270 0.000 0.647 51 A CB -0.792 18.234 19.000 0.044 0.000 0.825 51 A HN 0.743 nan 8.150 nan 0.000 0.456 52 E N -0.813 119.303 120.200 -0.140 0.000 2.072 52 E HA -0.202 4.151 4.350 0.004 0.000 0.191 52 E C 2.152 178.714 176.600 -0.062 0.000 0.985 52 E CA 1.316 57.677 56.400 -0.065 0.000 0.801 52 E CB -0.106 29.546 29.700 -0.081 0.000 0.750 52 E HN 0.644 nan 8.360 nan 0.000 0.452 53 K N 0.454 120.759 120.400 -0.158 0.000 2.009 53 K HA -0.212 4.110 4.320 0.004 0.000 0.210 53 K C 2.292 178.765 176.600 -0.212 0.000 1.049 53 K CA 1.308 57.488 56.287 -0.180 0.000 0.929 53 K CB -0.194 32.188 32.500 -0.196 0.000 0.714 53 K HN 0.075 nan 8.250 nan 0.000 0.440 54 L N 0.630 121.734 121.223 -0.197 0.000 1.994 54 L HA -0.136 4.207 4.340 0.004 0.000 0.208 54 L C 2.121 178.942 176.870 -0.083 0.000 1.071 54 L CA 1.685 56.440 54.840 -0.143 0.000 0.745 54 L CB -0.748 41.327 42.059 0.027 0.000 0.892 54 L HN 0.262 nan 8.230 nan 0.000 0.431 55 F N 0.575 120.462 119.950 -0.105 0.000 2.091 55 F HA -0.304 4.226 4.527 0.004 0.000 0.299 55 F C 2.318 178.069 175.800 -0.081 0.000 1.103 55 F CA 2.133 60.092 58.000 -0.069 0.000 1.228 55 F CB -0.254 38.721 39.000 -0.041 0.000 0.984 55 F HN 0.065 nan 8.300 nan 0.000 0.477 56 K N -0.077 120.340 120.400 0.028 0.000 2.032 56 K HA -0.155 4.167 4.320 0.004 0.000 0.209 56 K C 2.086 178.590 176.600 -0.160 0.000 1.048 56 K CA 1.703 57.956 56.287 -0.058 0.000 0.927 56 K CB -1.024 31.460 32.500 -0.028 0.000 0.712 56 K HN 0.246 nan 8.250 nan 0.000 0.441 57 V N 2.506 122.259 119.914 -0.268 0.000 2.332 57 V HA -0.250 3.872 4.120 0.004 0.000 0.248 57 V C 2.424 178.410 176.094 -0.179 0.000 1.055 57 V CA 1.627 63.730 62.300 -0.329 0.000 1.038 57 V CB -0.481 30.814 31.823 -0.880 0.000 0.651 57 V HN 0.274 nan 8.190 nan 0.000 0.450 58 L N 0.395 121.458 121.223 -0.266 0.000 2.046 58 L HA -0.161 4.181 4.340 0.004 0.000 0.208 58 L C 2.604 179.346 176.870 -0.214 0.000 1.077 58 L CA 2.062 56.756 54.840 -0.245 0.000 0.747 58 L CB -0.793 41.102 42.059 -0.273 0.000 0.896 58 L HN 0.515 nan 8.230 nan 0.000 0.432 59 S N -0.628 114.882 115.700 -0.318 0.000 2.414 59 S HA -0.138 4.335 4.470 0.004 0.000 0.227 59 S C 1.816 176.417 174.600 0.002 0.000 1.022 59 S CA 0.411 58.485 58.200 -0.210 0.000 0.958 59 S CB -0.649 62.354 63.200 -0.329 0.000 0.797 59 S HN 0.272 nan 8.310 nan 0.000 0.493 60 F N 3.389 123.274 119.950 -0.108 0.000 2.269 60 F HA 0.275 4.804 4.527 0.004 0.000 0.301 60 F C 1.171 176.982 175.800 0.018 0.000 1.082 60 F CA 0.705 58.696 58.000 -0.015 0.000 1.360 60 F CB -0.639 38.384 39.000 0.038 0.000 1.041 60 F HN 0.421 nan 8.300 nan 0.000 0.512 61 G N 0.335 109.136 108.800 0.002 0.000 3.239 61 G HA2 -0.032 3.931 3.960 0.004 0.000 0.666 61 G HA3 -0.032 3.931 3.960 0.004 0.000 0.666 61 G C -0.322 174.623 174.900 0.076 0.000 1.313 61 G CA -0.244 44.836 45.100 -0.034 0.000 1.001 61 G HN 0.428 nan 8.290 nan 0.000 0.573 62 L N 1.441 122.666 121.223 0.003 0.000 2.509 62 L HA 0.438 4.781 4.340 0.004 0.000 0.222 62 L C 1.362 178.173 176.870 -0.098 0.000 1.123 62 L CA 0.888 55.661 54.840 -0.111 0.000 0.856 62 L CB -0.329 41.377 42.059 -0.588 0.000 0.985 62 L HN 0.713 nan 8.230 nan 0.000 0.456 63 W N -0.004 121.346 121.300 0.084 0.000 2.991 63 W HA 0.284 4.947 4.660 0.004 0.000 0.391 63 W C 0.533 176.962 176.519 -0.151 0.000 1.054 63 W CA -0.772 56.586 57.345 0.021 0.000 1.856 63 W CB -0.380 29.087 29.460 0.012 0.000 1.132 63 W HN 0.124 nan 8.180 nan 0.000 0.601 64 N N 2.866 121.459 118.700 -0.179 0.000 2.359 64 N HA -0.057 4.685 4.740 0.004 0.000 0.261 64 N C -1.535 173.664 175.510 -0.519 0.000 1.267 64 N CA -0.197 52.577 53.050 -0.459 0.000 0.864 64 N CB 1.665 39.702 38.487 -0.750 0.000 1.063 64 N HN -0.131 nan 8.380 nan 0.000 0.474 65 P HA -0.054 nan 4.420 nan 0.000 0.218 65 P C 1.129 178.357 177.300 -0.121 0.000 1.149 65 P CA 1.107 64.127 63.100 -0.132 0.000 0.817 65 P CB 0.119 31.778 31.700 -0.068 0.000 0.785 66 T N -1.406 113.060 114.554 -0.146 0.000 2.714 66 T HA -0.198 4.155 4.350 0.004 0.000 0.268 66 T C 0.527 175.305 174.700 0.130 0.000 1.036 66 T CA 1.109 63.213 62.100 0.006 0.000 1.148 66 T CB -0.985 67.942 68.868 0.098 0.000 0.856 66 T HN 0.000 nan 8.240 nan 0.000 0.462 67 Y N 1.748 122.106 120.300 0.096 0.000 2.788 67 Y HA 0.059 4.612 4.550 0.004 0.000 0.341 67 Y C 1.733 177.613 175.900 -0.034 0.000 1.258 67 Y CA -0.938 57.183 58.100 0.035 0.000 1.503 67 Y CB -0.018 38.464 38.460 0.035 0.000 1.325 67 Y HN 0.095 nan 8.280 nan 0.000 0.614 68 S N 2.296 118.040 115.700 0.075 0.000 2.671 68 S HA 0.099 4.572 4.470 0.004 0.000 0.220 68 S C 1.536 176.108 174.600 -0.045 0.000 0.951 68 S CA 0.302 58.500 58.200 -0.003 0.000 0.932 68 S CB -0.399 62.777 63.200 -0.040 0.000 0.777 68 S HN 0.860 nan 8.310 nan 0.000 0.508 69 R N -0.113 120.358 120.500 -0.049 0.000 1.373 69 R HA -0.295 4.048 4.340 0.004 0.000 0.053 69 R C 1.506 177.727 176.300 -0.132 0.000 0.951 69 R CA 1.902 57.961 56.100 -0.069 0.000 1.972 69 R CB -2.211 28.065 30.300 -0.040 0.000 0.285 69 R HN 0.480 nan 8.270 nan 0.000 0.723 70 S N 0.043 115.665 115.700 -0.129 0.000 2.400 70 S HA -0.141 4.332 4.470 0.004 0.000 0.232 70 S C 1.423 175.860 174.600 -0.272 0.000 1.025 70 S CA 1.837 59.945 58.200 -0.154 0.000 0.993 70 S CB -0.181 62.950 63.200 -0.114 0.000 0.808 70 S HN 0.613 nan 8.310 nan 0.000 0.478 71 E N 0.250 120.209 120.200 -0.401 0.000 2.076 71 E HA -0.036 4.317 4.350 0.004 0.000 0.190 71 E C 2.471 178.371 176.600 -1.166 0.000 0.979 71 E CA 0.609 56.482 56.400 -0.877 0.000 0.807 71 E CB -0.155 28.987 29.700 -0.930 0.000 0.761 71 E HN 0.437 nan 8.360 nan 0.000 0.454 72 R N 0.882 121.010 120.500 -0.620 0.000 2.117 72 R HA -0.188 4.155 4.340 0.004 0.000 0.243 72 R C 2.377 178.550 176.300 -0.211 0.000 1.143 72 R CA 1.459 57.365 56.100 -0.323 0.000 0.968 72 R CB -0.098 30.145 30.300 -0.095 0.000 0.863 72 R HN 0.220 nan 8.270 nan 0.000 0.444 73 Q N -0.427 119.250 119.800 -0.205 0.000 2.046 73 Q HA -0.121 4.222 4.340 0.004 0.000 0.200 73 Q C 2.192 178.148 176.000 -0.073 0.000 0.975 73 Q CA 1.930 57.665 55.803 -0.114 0.000 0.836 73 Q CB 0.128 28.808 28.738 -0.096 0.000 0.896 73 Q HN 0.388 nan 8.270 nan 0.000 0.428 74 S N -0.235 115.394 115.700 -0.120 0.000 2.423 74 S HA -0.088 4.384 4.470 0.004 0.000 0.231 74 S C 1.625 176.319 174.600 0.157 0.000 1.014 74 S CA 0.592 58.786 58.200 -0.010 0.000 0.965 74 S CB -0.322 62.853 63.200 -0.041 0.000 0.785 74 S HN 0.205 nan 8.310 nan 0.000 0.495 75 F N 2.329 122.224 119.950 -0.092 0.000 2.186 75 F HA 0.090 4.619 4.527 0.005 0.000 0.299 75 F C 2.744 178.528 175.800 -0.027 0.000 1.090 75 F CA 0.403 58.345 58.000 -0.097 0.000 1.307 75 F CB -1.296 37.599 39.000 -0.175 0.000 1.019 75 F HN 0.317 nan 8.300 nan 0.000 0.489 76 Q N -0.001 119.909 119.800 0.183 0.000 2.079 76 Q HA -0.183 4.159 4.340 0.004 0.000 0.200 76 Q C 1.970 178.049 176.000 0.131 0.000 0.974 76 Q CA 1.513 57.408 55.803 0.153 0.000 0.840 76 Q CB -0.310 28.473 28.738 0.076 0.000 0.898 76 Q HN 0.420 nan 8.270 nan 0.000 0.430 77 E N 0.280 120.543 120.200 0.104 0.000 2.267 77 E HA -0.156 4.196 4.350 0.004 0.000 0.197 77 E C 1.680 178.363 176.600 0.138 0.000 0.998 77 E CA 0.665 57.124 56.400 0.097 0.000 0.830 77 E CB 0.088 29.830 29.700 0.070 0.000 0.751 77 E HN 0.328 nan 8.360 nan 0.000 0.491 78 L N -0.317 121.009 121.223 0.171 0.000 2.202 78 L HA -0.037 4.305 4.340 0.004 0.000 0.205 78 L C 2.169 179.176 176.870 0.228 0.000 1.083 78 L CA 0.052 55.052 54.840 0.265 0.000 0.790 78 L CB -0.108 42.062 42.059 0.185 0.000 0.942 78 L HN 0.181 nan 8.230 nan 0.000 0.452 79 L N 0.346 121.650 121.223 0.135 0.000 2.191 79 L HA -0.158 4.185 4.340 0.004 0.000 0.212 79 L C 2.518 179.409 176.870 0.035 0.000 1.103 79 L CA 2.130 57.014 54.840 0.073 0.000 0.769 79 L CB -0.611 41.488 42.059 0.068 0.000 0.908 79 L HN 0.382 nan 8.230 nan 0.000 0.438 80 T N -5.433 109.151 114.554 0.050 0.000 3.118 80 T HA -0.012 4.341 4.350 0.004 0.000 0.260 80 T C 1.584 176.258 174.700 -0.044 0.000 1.139 80 T CA 0.882 62.988 62.100 0.010 0.000 1.085 80 T CB -0.513 68.375 68.868 0.034 0.000 0.934 80 T HN 0.112 nan 8.240 nan 0.000 0.518 81 V N 0.616 120.480 119.914 -0.084 0.000 3.129 81 V HA 0.237 4.360 4.120 0.004 0.000 0.259 81 V C 1.112 177.057 176.094 -0.249 0.000 1.116 81 V CA 0.001 62.160 62.300 -0.234 0.000 1.127 81 V CB -0.657 30.860 31.823 -0.511 0.000 0.742 81 V HN 0.384 nan 8.190 nan 0.000 0.474 82 L N 1.700 122.831 121.223 -0.152 0.000 2.490 82 L HA 0.220 4.562 4.340 0.004 0.000 0.274 82 L C 0.171 176.988 176.870 -0.089 0.000 1.201 82 L CA 0.785 55.560 54.840 -0.108 0.000 0.869 82 L CB -0.083 41.943 42.059 -0.055 0.000 1.123 82 L HN 0.241 nan 8.230 nan 0.000 0.484 83 E N 5.766 125.919 120.200 -0.077 0.000 2.263 83 E HA 0.411 4.763 4.350 0.004 0.000 0.268 83 E C -2.542 174.042 176.600 -0.027 0.000 0.884 83 E CA -1.993 54.376 56.400 -0.051 0.000 0.766 83 E CB 1.787 31.448 29.700 -0.066 0.000 1.196 83 E HN 0.296 nan 8.360 nan 0.000 0.416 84 P HA 0.117 nan 4.420 nan 0.000 0.275 84 P C -0.132 177.189 177.300 0.034 0.000 1.227 84 P CA -0.229 62.887 63.100 0.027 0.000 0.781 84 P CB 0.908 32.656 31.700 0.081 0.000 0.906 85 V N 0.969 120.864 119.914 -0.033 0.000 3.156 85 V HA 0.457 4.579 4.120 0.004 0.000 0.310 85 V C -0.741 175.158 176.094 -0.325 0.000 1.234 85 V CA -1.453 60.810 62.300 -0.060 0.000 1.065 85 V CB 1.300 33.095 31.823 -0.047 0.000 1.088 85 V HN 0.385 nan 8.190 nan 0.000 0.451 86 Y N 4.523 124.578 120.300 -0.409 0.000 2.745 86 Y HA 0.424 4.976 4.550 0.004 0.000 0.335 86 Y C -2.069 173.553 175.900 -0.464 0.000 1.212 86 Y CA -1.255 56.474 58.100 -0.619 0.000 1.535 86 Y CB 0.329 38.649 38.460 -0.234 0.000 1.220 86 Y HN 0.644 nan 8.280 nan 0.000 0.531 87 P HA 0.283 nan 4.420 nan 0.000 0.279 87 P C -1.092 175.687 177.300 -0.868 0.000 1.276 87 P CA -0.286 62.384 63.100 -0.716 0.000 0.801 87 P CB 1.772 33.144 31.700 -0.547 0.000 1.127 88 L N -0.729 120.226 121.223 -0.447 0.000 2.279 88 L HA 0.418 4.761 4.340 0.004 0.000 0.262 88 L C -1.391 175.367 176.870 -0.187 0.000 1.019 88 L CA -2.375 52.290 54.840 -0.291 0.000 0.823 88 L CB 1.006 42.985 42.059 -0.134 0.000 1.358 88 L HN 0.123 nan 8.230 nan 0.000 0.432 89 P HA -0.241 nan 4.420 nan 0.000 0.225 89 P C 0.444 177.709 177.300 -0.059 0.000 1.154 89 P CA 1.788 64.853 63.100 -0.059 0.000 0.933 89 P CB -0.103 31.581 31.700 -0.026 0.000 0.790 90 N N -1.403 117.263 118.700 -0.057 0.000 2.279 90 N HA 0.026 4.768 4.740 0.004 0.000 0.226 90 N C -0.326 175.153 175.510 -0.053 0.000 1.126 90 N CA 0.127 53.150 53.050 -0.045 0.000 0.846 90 N CB -0.161 38.307 38.487 -0.032 0.000 1.050 90 N HN 0.203 nan 8.380 nan 0.000 0.502 91 E N 0.501 120.653 120.200 -0.080 0.000 2.151 91 E HA 0.267 4.620 4.350 0.004 0.000 0.275 91 E C 0.807 177.363 176.600 -0.074 0.000 0.936 91 E CA -0.527 55.823 56.400 -0.083 0.000 0.777 91 E CB 2.281 31.909 29.700 -0.120 0.000 1.108 91 E HN 0.014 nan 8.360 nan 0.000 0.401 92 L N 1.937 123.138 121.223 -0.037 0.000 2.013 92 L HA -0.104 4.239 4.340 0.004 0.000 0.212 92 L C 1.063 177.911 176.870 -0.038 0.000 1.073 92 L CA 1.583 56.418 54.840 -0.009 0.000 0.753 92 L CB -0.076 41.992 42.059 0.014 0.000 0.890 92 L HN 0.647 nan 8.230 nan 0.000 0.432 93 G N -1.638 107.123 108.800 -0.064 0.000 2.576 93 G HA2 0.507 4.469 3.960 0.004 0.000 0.290 93 G HA3 0.507 4.469 3.960 0.004 0.000 0.290 93 G C -1.781 173.057 174.900 -0.104 0.000 1.442 93 G CA -0.675 44.371 45.100 -0.091 0.000 0.792 93 G HN 0.030 nan 8.290 nan 0.000 0.491 94 R N 0.019 120.442 120.500 -0.129 0.000 2.522 94 R HA 0.646 4.989 4.340 0.004 0.000 0.283 94 R C -1.676 174.577 176.300 -0.078 0.000 1.074 94 R CA -0.527 55.508 56.100 -0.108 0.000 0.925 94 R CB 2.123 32.330 30.300 -0.155 0.000 1.205 94 R HN 0.469 nan 8.270 nan 0.000 0.436 95 V N 2.363 122.252 119.914 -0.041 0.000 2.630 95 V HA 0.639 4.762 4.120 0.004 0.000 0.305 95 V C -0.435 175.644 176.094 -0.025 0.000 1.046 95 V CA -0.660 61.624 62.300 -0.026 0.000 0.934 95 V CB 1.772 33.591 31.823 -0.007 0.000 1.003 95 V HN 0.809 nan 8.190 nan 0.000 0.451 96 S N 2.372 118.050 115.700 -0.037 0.000 2.619 96 S HA 0.819 5.291 4.470 0.004 0.000 0.280 96 S C -0.837 173.712 174.600 -0.086 0.000 1.150 96 S CA -0.016 58.157 58.200 -0.045 0.000 0.978 96 S CB 1.458 64.630 63.200 -0.048 0.000 1.041 96 S HN 1.343 nan 8.310 nan 0.000 0.485 97 A N 4.746 127.504 122.820 -0.102 0.000 2.343 97 A HA 0.826 5.148 4.320 0.004 0.000 0.316 97 A C -0.555 176.844 177.584 -0.309 0.000 1.104 97 A CA -0.808 51.062 52.037 -0.278 0.000 0.768 97 A CB 1.096 19.886 19.000 -0.350 0.000 1.213 97 A HN 0.811 nan 8.150 nan 0.000 0.456 98 R N 2.101 122.362 120.500 -0.398 0.000 2.371 98 R HA 0.468 4.810 4.340 0.004 0.000 0.312 98 R C -1.422 174.715 176.300 -0.272 0.000 0.980 98 R CA -0.139 55.827 56.100 -0.223 0.000 0.867 98 R CB 1.102 31.338 30.300 -0.108 0.000 1.163 98 R HN 0.670 nan 8.270 nan 0.000 0.492 99 F N -0.112 119.833 119.950 -0.008 0.000 2.368 99 F HA 0.104 4.633 4.527 0.003 0.000 0.315 99 F C 2.063 177.859 175.800 -0.006 0.000 1.145 99 F CA -0.245 57.751 58.000 -0.006 0.000 1.095 99 F CB 0.972 39.967 39.000 -0.007 0.000 1.286 99 F HN 0.458 nan 8.300 nan 0.000 0.530 100 S N -0.686 115.143 115.700 0.214 0.000 2.406 100 S HA -0.183 4.290 4.470 0.004 0.000 0.228 100 S C 1.243 175.896 174.600 0.088 0.000 1.020 100 S CA 1.093 59.358 58.200 0.108 0.000 0.965 100 S CB -0.692 62.560 63.200 0.087 0.000 0.798 100 S HN 0.761 nan 8.310 nan 0.000 0.488 101 D N 0.868 121.327 120.400 0.099 0.000 2.378 101 D HA 0.216 4.858 4.640 0.004 0.000 0.227 101 D C 1.435 177.763 176.300 0.047 0.000 1.012 101 D CA 0.761 54.789 54.000 0.047 0.000 0.905 101 D CB -0.801 40.002 40.800 0.006 0.000 0.895 101 D HN 0.654 nan 8.370 nan 0.000 0.532 102 G N -0.332 108.516 108.800 0.079 0.000 2.176 102 G HA2 -0.245 3.717 3.960 0.004 0.000 0.232 102 G HA3 -0.245 3.717 3.960 0.004 0.000 0.232 102 G C 0.354 175.298 174.900 0.073 0.000 0.986 102 G CA 0.259 45.396 45.100 0.062 0.000 0.643 102 G HN 0.804 nan 8.290 nan 0.000 0.522 103 S N -0.255 115.511 115.700 0.109 0.000 2.632 103 S HA 0.795 5.267 4.470 0.004 0.000 0.267 103 S C 0.069 174.804 174.600 0.225 0.000 1.276 103 S CA 0.502 58.773 58.200 0.118 0.000 0.998 103 S CB 1.989 65.213 63.200 0.039 0.000 0.953 103 S HN 1.278 nan 8.310 nan 0.000 0.547 104 S N 1.225 117.027 115.700 0.169 0.000 2.619 104 S HA 0.549 5.022 4.470 0.004 0.000 0.280 104 S C -1.330 173.351 174.600 0.135 0.000 1.150 104 S CA -0.770 57.517 58.200 0.146 0.000 0.978 104 S CB 1.182 64.416 63.200 0.057 0.000 1.041 104 S HN 0.738 nan 8.310 nan 0.000 0.485 105 L N 2.972 124.299 121.223 0.173 0.000 2.307 105 L HA 0.685 5.028 4.340 0.004 0.000 0.284 105 L C -0.486 176.420 176.870 0.061 0.000 1.023 105 L CA -0.259 54.660 54.840 0.131 0.000 0.810 105 L CB 1.031 43.237 42.059 0.244 0.000 1.231 105 L HN 0.749 nan 8.230 nan 0.000 0.423 106 R N 5.234 125.751 120.500 0.028 0.000 2.686 106 R HA 0.789 5.132 4.340 0.004 0.000 0.286 106 R C -1.402 174.910 176.300 0.020 0.000 0.969 106 R CA -0.635 55.471 56.100 0.011 0.000 0.898 106 R CB 2.118 32.413 30.300 -0.008 0.000 1.183 106 R HN 0.630 nan 8.270 nan 0.000 0.456 107 I N 1.150 121.734 120.570 0.023 0.000 2.644 107 I HA 0.268 4.440 4.170 0.004 0.000 0.291 107 I C -0.875 175.247 176.117 0.009 0.000 1.180 107 I CA -0.618 60.706 61.300 0.041 0.000 1.040 107 I CB 2.566 40.617 38.000 0.085 0.000 1.255 107 I HN 0.528 nan 8.210 nan 0.000 0.422 108 S N 4.883 120.586 115.700 0.005 0.000 2.473 108 S HA 0.627 5.100 4.470 0.004 0.000 0.307 108 S C -0.494 174.103 174.600 -0.005 0.000 1.094 108 S CA -0.712 57.478 58.200 -0.017 0.000 1.070 108 S CB 2.214 65.397 63.200 -0.028 0.000 1.019 108 S HN 0.284 nan 8.310 nan 0.000 0.480 109 V N 3.380 123.285 119.914 -0.016 0.000 2.357 109 V HA 0.440 4.562 4.120 0.004 0.000 0.284 109 V C 0.784 176.869 176.094 -0.016 0.000 1.018 109 V CA -0.820 61.476 62.300 -0.005 0.000 0.841 109 V CB 1.072 32.895 31.823 -0.000 0.000 0.991 109 V HN 1.039 nan 8.190 nan 0.000 0.437 110 T N 1.142 115.690 114.554 -0.011 0.000 2.788 110 T HA 0.161 4.513 4.350 0.004 0.000 0.287 110 T C 1.141 175.835 174.700 -0.011 0.000 1.007 110 T CA -0.519 61.571 62.100 -0.017 0.000 1.005 110 T CB 0.602 69.462 68.868 -0.014 0.000 1.012 110 T HN 0.476 nan 8.240 nan 0.000 0.530 111 N N 0.806 119.497 118.700 -0.016 0.000 2.272 111 N HA -0.098 4.644 4.740 0.004 0.000 0.185 111 N C 1.865 177.364 175.510 -0.018 0.000 1.014 111 N CA 1.445 54.486 53.050 -0.014 0.000 0.870 111 N CB -0.423 38.047 38.487 -0.028 0.000 0.975 111 N HN 0.787 nan 8.380 nan 0.000 0.433 112 S N -0.032 115.658 115.700 -0.016 0.000 2.593 112 S HA 0.117 4.590 4.470 0.004 0.000 0.217 112 S C 0.261 174.859 174.600 -0.003 0.000 0.966 112 S CA -0.089 58.102 58.200 -0.014 0.000 0.914 112 S CB 0.218 63.410 63.200 -0.013 0.000 0.776 112 S HN 0.283 nan 8.310 nan 0.000 0.523 113 E N 0.139 120.340 120.200 0.002 0.000 2.919 113 E HA -0.112 4.240 4.350 0.004 0.000 0.299 113 E C -0.977 175.630 176.600 0.012 0.000 0.951 113 E CA 0.124 56.529 56.400 0.010 0.000 0.952 113 E CB -1.969 27.739 29.700 0.013 0.000 1.465 113 E HN 0.552 nan 8.360 nan 0.000 0.407 114 L N 0.835 122.064 121.223 0.009 0.000 2.312 114 L HA 0.485 4.828 4.340 0.004 0.000 0.281 114 L C 0.527 177.409 176.870 0.019 0.000 1.070 114 L CA -0.840 54.009 54.840 0.015 0.000 0.805 114 L CB 1.190 43.255 42.059 0.010 0.000 1.174 114 L HN -0.178 nan 8.230 nan 0.000 0.434 115 V N 2.513 122.447 119.914 0.034 0.000 2.472 115 V HA 0.328 4.450 4.120 0.004 0.000 0.290 115 V C -0.082 176.044 176.094 0.053 0.000 1.037 115 V CA -0.498 61.831 62.300 0.048 0.000 0.908 115 V CB 1.773 33.640 31.823 0.074 0.000 0.985 115 V HN 0.773 nan 8.190 nan 0.000 0.454 116 E N 3.163 123.388 120.200 0.043 0.000 2.218 116 E HA 0.707 5.059 4.350 0.004 0.000 0.263 116 E C -1.041 175.576 176.600 0.028 0.000 0.879 116 E CA -0.638 55.779 56.400 0.027 0.000 0.762 116 E CB 1.840 31.542 29.700 0.004 0.000 1.166 116 E HN 0.812 nan 8.360 nan 0.000 0.415 117 A N 4.383 127.207 122.820 0.006 0.000 2.331 117 A HA 0.481 4.804 4.320 0.004 0.000 0.320 117 A C -0.779 176.714 177.584 -0.153 0.000 1.138 117 A CA -0.701 51.308 52.037 -0.047 0.000 0.790 117 A CB 1.197 20.163 19.000 -0.057 0.000 1.206 117 A HN 0.731 nan 8.150 nan 0.000 0.470 118 E N 2.782 122.912 120.200 -0.117 0.000 2.222 118 E HA 0.656 5.008 4.350 0.004 0.000 0.267 118 E C -1.664 174.867 176.600 -0.116 0.000 0.884 118 E CA -0.592 55.733 56.400 -0.125 0.000 0.764 118 E CB 1.393 31.050 29.700 -0.071 0.000 1.169 118 E HN 0.552 nan 8.360 nan 0.000 0.413 119 I N 3.665 124.152 120.570 -0.138 0.000 2.378 119 I HA 0.445 4.617 4.170 0.004 0.000 0.291 119 I C 0.211 176.296 176.117 -0.055 0.000 0.992 119 I CA -0.802 60.442 61.300 -0.093 0.000 1.154 119 I CB 1.597 39.510 38.000 -0.145 0.000 1.315 119 I HN 0.469 nan 8.210 nan 0.000 0.448 120 R N 3.040 123.530 120.500 -0.017 0.000 2.828 120 R HA 0.752 5.095 4.340 0.004 0.000 0.264 120 R C -0.412 175.887 176.300 -0.001 0.000 1.022 120 R CA -0.665 55.429 56.100 -0.010 0.000 1.021 120 R CB 2.326 32.626 30.300 -0.000 0.000 1.163 120 R HN 0.729 nan 8.270 nan 0.000 0.494 121 T N -3.022 111.529 114.554 -0.004 0.000 2.865 121 T HA 0.439 4.791 4.350 0.004 0.000 0.294 121 T C 0.777 175.478 174.700 0.002 0.000 1.119 121 T CA -0.436 61.661 62.100 -0.005 0.000 1.007 121 T CB 1.781 70.638 68.868 -0.018 0.000 1.225 121 T HN 0.506 nan 8.240 nan 0.000 0.515 122 A N 1.344 124.165 122.820 0.002 0.000 2.024 122 A HA -0.042 4.281 4.320 0.004 0.000 0.220 122 A C 1.665 179.250 177.584 0.002 0.000 1.164 122 A CA 1.492 53.532 52.037 0.004 0.000 0.643 122 A CB -0.906 18.096 19.000 0.004 0.000 0.806 122 A HN 0.896 nan 8.150 nan 0.000 0.451 123 N N -0.961 117.738 118.700 -0.001 0.000 2.295 123 N HA 0.017 4.759 4.740 0.004 0.000 0.221 123 N C 0.201 175.710 175.510 -0.001 0.000 1.129 123 N CA 0.406 53.456 53.050 -0.000 0.000 0.836 123 N CB -0.182 38.306 38.487 0.002 0.000 1.040 123 N HN 0.355 nan 8.380 nan 0.000 0.494 124 N N 0.843 119.542 118.700 -0.003 0.000 2.878 124 N HA -0.192 4.551 4.740 0.004 0.000 0.247 124 N C -1.151 174.354 175.510 -0.008 0.000 1.021 124 N CA 0.643 53.691 53.050 -0.004 0.000 0.873 124 N CB -1.251 37.234 38.487 -0.002 0.000 1.128 124 N HN 0.581 nan 8.380 nan 0.000 0.571 125 E N 0.789 120.983 120.200 -0.010 0.000 2.360 125 E HA 0.051 4.403 4.350 0.004 0.000 0.269 125 E C 0.388 176.974 176.600 -0.023 0.000 1.022 125 E CA 0.023 56.414 56.400 -0.015 0.000 0.887 125 E CB 0.867 30.558 29.700 -0.016 0.000 0.990 125 E HN 0.166 nan 8.360 nan 0.000 0.426 126 K N 4.652 125.036 120.400 -0.027 0.000 2.606 126 K HA 0.222 4.544 4.320 0.004 0.000 0.196 126 K C -0.738 175.832 176.600 -0.049 0.000 1.048 126 K CA -0.358 55.908 56.287 -0.035 0.000 1.017 126 K CB 0.048 32.531 32.500 -0.027 0.000 1.413 126 K HN 0.480 nan 8.250 nan 0.000 0.568 127 I N 2.194 122.724 120.570 -0.066 0.000 2.618 127 I HA 0.038 4.210 4.170 0.004 0.000 0.284 127 I C 0.200 176.243 176.117 -0.122 0.000 1.146 127 I CA 0.397 61.642 61.300 -0.092 0.000 1.425 127 I CB 1.179 39.110 38.000 -0.115 0.000 1.383 127 I HN 0.367 nan 8.210 nan 0.000 0.562 128 T N 5.450 119.936 114.554 -0.113 0.000 2.900 128 T HA 0.644 4.997 4.350 0.004 0.000 0.295 128 T C -0.750 173.879 174.700 -0.117 0.000 1.044 128 T CA -0.505 61.525 62.100 -0.117 0.000 0.995 128 T CB 2.272 71.099 68.868 -0.070 0.000 1.072 128 T HN 0.250 nan 8.240 nan 0.000 0.473 129 V N 3.562 123.402 119.914 -0.123 0.000 2.655 129 V HA 0.391 4.514 4.120 0.004 0.000 0.301 129 V C -1.465 174.625 176.094 -0.006 0.000 1.082 129 V CA -0.904 61.354 62.300 -0.069 0.000 0.899 129 V CB 1.872 33.626 31.823 -0.115 0.000 1.014 129 V HN 0.599 nan 8.190 nan 0.000 0.429 130 L N 5.675 126.910 121.223 0.019 0.000 2.257 130 L HA 0.534 4.877 4.340 0.004 0.000 0.290 130 L C -0.120 176.786 176.870 0.058 0.000 1.044 130 L CA -0.210 54.651 54.840 0.034 0.000 0.810 130 L CB 1.142 43.212 42.059 0.019 0.000 1.193 130 L HN 0.495 nan 8.230 nan 0.000 0.425 131 L N 4.544 125.811 121.223 0.074 0.000 2.314 131 L HA 0.362 4.704 4.340 0.004 0.000 0.275 131 L C 0.768 177.666 176.870 0.046 0.000 1.068 131 L CA -0.020 54.863 54.840 0.071 0.000 0.894 131 L CB 0.430 42.544 42.059 0.092 0.000 1.275 131 L HN 0.683 nan 8.230 nan 0.000 0.432 132 E N -0.023 120.198 120.200 0.036 0.000 2.539 132 E HA 0.095 4.447 4.350 0.004 0.000 0.215 132 E C 0.591 177.204 176.600 0.021 0.000 0.965 132 E CA -0.091 56.324 56.400 0.025 0.000 1.019 132 E CB 0.966 30.678 29.700 0.019 0.000 1.059 132 E HN 0.553 nan 8.360 nan 0.000 0.496 133 S N 1.399 117.113 115.700 0.025 0.000 3.320 133 S HA 0.146 4.618 4.470 0.004 0.000 0.185 133 S C 0.816 175.428 174.600 0.021 0.000 1.028 133 S CA -0.270 57.943 58.200 0.021 0.000 1.641 133 S CB 0.012 63.226 63.200 0.023 0.000 0.630 133 S HN 0.101 nan 8.310 nan 0.000 0.555 134 N N 1.116 119.828 118.700 0.021 0.000 2.338 134 N HA 0.221 4.964 4.740 0.004 0.000 0.251 134 N C 0.251 175.774 175.510 0.021 0.000 1.199 134 N CA 0.012 53.073 53.050 0.019 0.000 0.879 134 N CB 0.303 38.800 38.487 0.015 0.000 1.159 134 N HN 0.504 nan 8.380 nan 0.000 0.514 135 E N 0.478 120.695 120.200 0.029 0.000 2.208 135 E HA -0.142 4.210 4.350 0.004 0.000 0.193 135 E C 1.381 177.996 176.600 0.025 0.000 0.988 135 E CA 0.661 57.081 56.400 0.034 0.000 0.828 135 E CB -0.018 29.711 29.700 0.049 0.000 0.763 135 E HN 0.326 nan 8.360 nan 0.000 0.478 136 Q N 1.325 121.141 119.800 0.025 0.000 2.431 136 Q HA -0.019 4.324 4.340 0.004 0.000 0.210 136 Q C 0.729 176.733 176.000 0.008 0.000 0.958 136 Q CA 0.392 56.205 55.803 0.016 0.000 0.957 136 Q CB -0.106 28.648 28.738 0.027 0.000 1.007 136 Q HN 0.122 nan 8.270 nan 0.000 0.511 137 N N 2.247 120.953 118.700 0.008 0.000 2.037 137 N HA -0.166 4.577 4.740 0.004 0.000 0.196 137 N C 1.456 176.970 175.510 0.007 0.000 1.034 137 N CA 1.779 54.833 53.050 0.007 0.000 0.861 137 N CB -0.065 38.425 38.487 0.004 0.000 1.039 137 N HN 0.399 nan 8.380 nan 0.000 0.427 138 R N -0.585 119.918 120.500 0.006 0.000 2.189 138 R HA 0.136 4.478 4.340 0.004 0.000 0.203 138 R C 1.895 178.218 176.300 0.038 0.000 1.012 138 R CA -0.048 56.069 56.100 0.029 0.000 1.015 138 R CB -0.163 30.153 30.300 0.027 0.000 0.938 138 R HN 0.114 nan 8.270 nan 0.000 0.472 139 L N 1.138 122.356 121.223 -0.008 0.000 2.127 139 L HA -0.134 4.209 4.340 0.004 0.000 0.211 139 L C 1.673 178.539 176.870 -0.006 0.000 1.089 139 L CA 1.647 56.464 54.840 -0.039 0.000 0.757 139 L CB -0.159 41.850 42.059 -0.084 0.000 0.899 139 L HN 0.154 nan 8.230 nan 0.000 0.434 140 L N -1.213 120.017 121.223 0.011 0.000 2.093 140 L HA -0.203 4.139 4.340 0.004 0.000 0.208 140 L C 2.580 179.468 176.870 0.029 0.000 1.085 140 L CA 1.223 56.074 54.840 0.017 0.000 0.755 140 L CB -0.560 41.508 42.059 0.016 0.000 0.904 140 L HN 0.406 nan 8.230 nan 0.000 0.435 141 Q N -0.322 119.501 119.800 0.039 0.000 2.226 141 Q HA -0.142 4.200 4.340 0.004 0.000 0.204 141 Q C 1.160 177.209 176.000 0.081 0.000 0.975 141 Q CA 1.049 56.871 55.803 0.032 0.000 0.866 141 Q CB 0.169 28.912 28.738 0.008 0.000 0.915 141 Q HN 0.319 nan 8.270 nan 0.000 0.440 142 S N 0.278 116.013 115.700 0.058 0.000 2.526 142 S HA 0.325 4.797 4.470 0.004 0.000 0.247 142 S C -0.551 174.015 174.600 -0.057 0.000 1.076 142 S CA -0.107 58.067 58.200 -0.044 0.000 1.105 142 S CB 0.013 63.132 63.200 -0.136 0.000 0.793 142 S HN 0.168 nan 8.310 nan 0.000 0.458 143 L N 0.619 121.833 121.223 -0.015 0.000 2.465 143 L HA 0.428 4.771 4.340 0.004 0.000 0.257 143 L C -2.810 174.064 176.870 0.006 0.000 0.988 143 L CA -2.647 52.185 54.840 -0.013 0.000 0.827 143 L CB 2.192 44.250 42.059 -0.001 0.000 1.397 143 L HN -0.212 nan 8.230 nan 0.000 0.410 144 P HA 0.129 nan 4.420 nan 0.000 0.237 144 P C -0.886 176.438 177.300 0.041 0.000 1.701 144 P CA 0.472 63.591 63.100 0.032 0.000 0.955 144 P CB -0.616 31.102 31.700 0.029 0.000 1.937 145 I N -3.608 116.983 120.570 0.035 0.000 2.892 145 I HA 0.622 4.794 4.170 0.004 0.000 0.306 145 I C -0.810 175.319 176.117 0.020 0.000 1.078 145 I CA -1.211 60.103 61.300 0.023 0.000 1.032 145 I CB 2.718 40.727 38.000 0.015 0.000 1.229 145 I HN -0.330 nan 8.210 nan 0.000 0.435 146 D N 3.881 124.282 120.400 0.002 0.000 2.344 146 D HA 0.457 5.100 4.640 0.004 0.000 0.239 146 D C -0.727 175.554 176.300 -0.033 0.000 1.064 146 D CA -0.338 53.647 54.000 -0.026 0.000 0.829 146 D CB 2.032 42.802 40.800 -0.050 0.000 1.129 146 D HN 0.496 nan 8.370 nan 0.000 0.506 147 R N 0.856 121.329 120.500 -0.045 0.000 2.778 147 R HA 0.353 4.696 4.340 0.004 0.000 0.277 147 R C 0.017 176.279 176.300 -0.064 0.000 0.977 147 R CA -0.813 55.279 56.100 -0.014 0.000 0.950 147 R CB 2.002 32.303 30.300 0.002 0.000 1.165 147 R HN 0.414 nan 8.270 nan 0.000 0.474 148 H N 2.576 121.630 119.070 -0.027 0.000 2.878 148 H HA 0.192 4.751 4.556 0.004 0.000 0.290 148 H C -0.299 174.998 175.328 -0.053 0.000 1.065 148 H CA 0.519 56.550 56.048 -0.028 0.000 1.477 148 H CB 0.947 30.701 29.762 -0.013 0.000 1.484 148 H HN 0.219 nan 8.280 nan 0.000 0.504 149 M N 4.319 123.914 119.600 -0.008 0.000 2.371 149 M HA 0.202 4.684 4.480 0.004 0.000 0.287 149 M C -2.142 174.100 176.300 -0.096 0.000 1.149 149 M CA -1.689 53.542 55.300 -0.116 0.000 0.929 149 M CB 2.704 35.158 32.600 -0.243 0.000 1.683 149 M HN 0.222 nan 8.290 nan 0.000 0.470 150 P HA 0.103 nan 4.420 nan 0.000 0.245 150 P C -1.510 175.912 177.300 0.203 0.000 1.212 150 P CA 0.849 64.011 63.100 0.104 0.000 0.774 150 P CB -0.159 31.657 31.700 0.193 0.000 0.999 151 Y N -4.086 116.223 120.300 0.015 0.000 2.670 151 Y HA 0.484 5.037 4.550 0.004 0.000 0.334 151 Y C -0.695 175.210 175.900 0.008 0.000 1.185 151 Y CA -2.028 56.077 58.100 0.009 0.000 1.053 151 Y CB 0.389 38.853 38.460 0.006 0.000 1.298 151 Y HN -0.432 nan 8.280 nan 0.000 0.459 152 I N 2.887 123.525 120.570 0.113 0.000 2.452 152 I HA 0.080 4.253 4.170 0.004 0.000 0.287 152 I C 0.288 176.416 176.117 0.019 0.000 1.079 152 I CA -0.003 61.306 61.300 0.015 0.000 1.387 152 I CB 0.714 38.737 38.000 0.039 0.000 1.404 152 I HN 0.758 nan 8.210 nan 0.000 0.522 153 Q N 5.727 125.475 119.800 -0.086 0.000 2.283 153 Q HA 0.107 4.450 4.340 0.004 0.000 0.301 153 Q C -1.209 174.796 176.000 0.008 0.000 1.063 153 Q CA 0.572 56.353 55.803 -0.038 0.000 0.952 153 Q CB 0.560 29.278 28.738 -0.033 0.000 1.166 153 Q HN 0.436 nan 8.270 nan 0.000 0.381 154 V N 5.668 125.655 119.914 0.122 0.000 2.604 154 V HA 0.468 4.591 4.120 0.004 0.000 0.305 154 V C -0.374 175.874 176.094 0.256 0.000 1.043 154 V CA -0.691 61.687 62.300 0.130 0.000 0.888 154 V CB 1.685 33.614 31.823 0.177 0.000 0.995 154 V HN 0.964 nan 8.190 nan 0.000 0.429 155 H N 2.963 122.022 119.070 -0.018 0.000 2.858 155 H HA 0.735 5.294 4.556 0.004 0.000 0.318 155 H C -0.630 174.696 175.328 -0.003 0.000 1.419 155 H CA -1.191 54.807 56.048 -0.084 0.000 1.373 155 H CB 2.200 31.993 29.762 0.050 0.000 1.915 155 H HN 0.421 nan 8.280 nan 0.000 0.704 156 R N -0.112 120.487 120.500 0.164 0.000 2.837 156 R HA 0.619 4.962 4.340 0.004 0.000 0.271 156 R C -1.025 175.574 176.300 0.498 0.000 0.993 156 R CA -0.819 55.414 56.100 0.222 0.000 0.931 156 R CB 2.477 32.804 30.300 0.045 0.000 1.206 156 R HN 0.634 nan 8.270 nan 0.000 0.474 157 A N 1.983 125.002 122.820 0.332 0.000 2.239 157 A HA 0.749 5.071 4.320 0.004 0.000 0.303 157 A C -0.466 177.213 177.584 0.159 0.000 1.114 157 A CA -0.528 51.640 52.037 0.217 0.000 0.871 157 A CB 0.453 19.490 19.000 0.061 0.000 1.201 157 A HN 0.548 nan 8.150 nan 0.000 0.506 164 T N -0.321 114.258 114.554 0.042 0.000 2.571 164 T HA -0.038 4.314 4.350 0.004 0.000 0.255 164 T C 0.545 175.270 174.700 0.041 0.000 1.100 164 T CA 1.667 63.794 62.100 0.045 0.000 1.199 164 T CB -0.098 68.793 68.868 0.039 0.000 0.870 164 T HN 0.692 nan 8.240 nan 0.000 0.399 165 D N 0.951 121.371 120.400 0.034 0.000 2.356 165 D HA 0.052 4.695 4.640 0.004 0.000 0.258 165 D C 1.333 177.652 176.300 0.033 0.000 1.279 165 D CA 0.573 54.592 54.000 0.032 0.000 1.016 165 D CB 0.008 40.824 40.800 0.026 0.000 1.107 165 D HN 0.402 nan 8.370 nan 0.000 0.544 166 T N -5.077 109.496 114.554 0.032 0.000 3.037 166 T HA 0.030 4.383 4.350 0.004 0.000 0.251 166 T C 1.591 176.311 174.700 0.033 0.000 1.079 166 T CA 0.675 62.795 62.100 0.034 0.000 1.067 166 T CB -0.666 68.224 68.868 0.036 0.000 0.948 166 T HN 0.362 nan 8.240 nan 0.000 0.496 167 T N 1.827 116.399 114.554 0.029 0.000 2.746 167 T HA -0.074 4.278 4.350 0.004 0.000 0.267 167 T C 2.201 176.917 174.700 0.027 0.000 1.039 167 T CA 1.480 63.597 62.100 0.027 0.000 1.142 167 T CB -0.689 68.193 68.868 0.023 0.000 0.866 167 T HN 0.416 nan 8.240 nan 0.000 0.444 168 S N 0.846 116.561 115.700 0.025 0.000 2.359 168 S HA -0.125 4.348 4.470 0.004 0.000 0.222 168 S C 2.063 176.680 174.600 0.029 0.000 1.038 168 S CA 1.493 59.707 58.200 0.023 0.000 1.051 168 S CB -0.494 62.720 63.200 0.023 0.000 0.944 168 S HN 0.434 nan 8.310 nan 0.000 0.433 169 M N 0.633 120.252 119.600 0.033 0.000 2.195 169 M HA -0.169 4.314 4.480 0.004 0.000 0.260 169 M C 2.090 178.414 176.300 0.040 0.000 1.066 169 M CA 1.530 56.851 55.300 0.036 0.000 1.089 169 M CB -0.218 32.404 32.600 0.037 0.000 1.377 169 M HN 0.254 nan 8.290 nan 0.000 0.411 170 R N -0.374 120.150 120.500 0.040 0.000 2.093 170 R HA -0.059 4.284 4.340 0.004 0.000 0.224 170 R C 1.799 178.127 176.300 0.045 0.000 1.101 170 R CA 1.261 57.387 56.100 0.043 0.000 0.979 170 R CB -0.383 29.943 30.300 0.043 0.000 0.877 170 R HN 0.490 nan 8.270 nan 0.000 0.441 171 N N 1.296 120.022 118.700 0.043 0.000 2.106 171 N HA -0.160 4.582 4.740 0.004 0.000 0.188 171 N C 1.772 177.329 175.510 0.079 0.000 1.029 171 N CA 0.844 53.924 53.050 0.049 0.000 0.848 171 N CB -0.324 38.180 38.487 0.029 0.000 1.007 171 N HN 0.072 nan 8.380 nan 0.000 0.423 172 L N 0.870 122.136 121.223 0.071 0.000 2.189 172 L HA -0.092 4.251 4.340 0.004 0.000 0.214 172 L C 1.841 178.798 176.870 0.146 0.000 1.097 172 L CA 1.192 56.101 54.840 0.114 0.000 0.764 172 L CB -0.361 41.743 42.059 0.075 0.000 0.900 172 L HN 0.159 nan 8.230 nan 0.000 0.436 173 L N -1.401 119.872 121.223 0.083 0.000 2.416 173 L HA 0.310 4.653 4.340 0.004 0.000 0.216 173 L C 2.144 179.021 176.870 0.011 0.000 1.098 173 L CA 1.368 56.232 54.840 0.040 0.000 0.840 173 L CB -0.789 41.284 42.059 0.025 0.000 0.981 173 L HN 0.132 nan 8.230 nan 0.000 0.462 174 G N -1.108 107.721 108.800 0.050 0.000 2.534 174 G HA2 -0.243 3.719 3.960 0.004 0.000 0.217 174 G HA3 -0.243 3.719 3.960 0.004 0.000 0.217 174 G C 1.292 176.244 174.900 0.087 0.000 1.128 174 G CA 0.713 45.835 45.100 0.036 0.000 0.784 174 G HN 0.444 nan 8.290 nan 0.000 0.542 175 F N 2.128 122.063 119.950 -0.026 0.000 2.222 175 F HA 0.029 4.559 4.527 0.005 0.000 0.285 175 F C 2.932 178.735 175.800 0.004 0.000 1.068 175 F CA 1.915 59.913 58.000 -0.003 0.000 1.265 175 F CB -0.647 38.371 39.000 0.030 0.000 1.087 175 F HN 0.121 nan 8.300 nan 0.000 0.511 176 T N -1.591 112.932 114.554 -0.052 0.000 2.929 176 T HA -0.142 4.211 4.350 0.004 0.000 0.271 176 T C 2.040 176.617 174.700 -0.204 0.000 1.085 176 T CA 1.187 63.199 62.100 -0.148 0.000 1.125 176 T CB -1.201 67.649 68.868 -0.030 0.000 0.874 176 T HN 0.352 nan 8.240 nan 0.000 0.494 177 S N 0.924 116.450 115.700 -0.290 0.000 2.595 177 S HA 0.067 4.539 4.470 0.004 0.000 0.235 177 S C 1.685 176.043 174.600 -0.404 0.000 0.974 177 S CA 0.052 57.874 58.200 -0.631 0.000 0.942 177 S CB -0.264 62.453 63.200 -0.804 0.000 0.766 177 S HN 0.451 nan 8.310 nan 0.000 0.536 178 K N 0.334 120.579 120.400 -0.258 0.000 2.391 178 K HA 0.404 4.726 4.320 0.004 0.000 0.197 178 K C 0.658 177.171 176.600 -0.145 0.000 1.087 178 K CA -0.039 56.139 56.287 -0.182 0.000 1.012 178 K CB 0.088 32.484 32.500 -0.174 0.000 0.925 178 K HN 0.410 nan 8.250 nan 0.000 0.547 179 L N 1.489 122.624 121.223 -0.147 0.000 2.505 179 L HA 0.123 4.466 4.340 0.004 0.000 0.226 179 L C 1.060 178.012 176.870 0.137 0.000 1.211 179 L CA -0.454 54.406 54.840 0.033 0.000 0.828 179 L CB 0.210 42.409 42.059 0.232 0.000 1.331 179 L HN -0.009 nan 8.230 nan 0.000 0.513 180 S N -1.024 114.850 115.700 0.290 0.000 2.652 180 S HA 0.636 5.109 4.470 0.004 0.000 0.270 180 S C -0.296 174.376 174.600 0.120 0.000 1.243 180 S CA -0.514 57.790 58.200 0.173 0.000 0.999 180 S CB 1.533 64.812 63.200 0.132 0.000 0.973 180 S HN 0.713 nan 8.310 nan 0.000 0.544 181 T N -1.690 112.888 114.554 0.039 0.000 2.903 181 T HA 0.611 4.964 4.350 0.004 0.000 0.299 181 T C -0.551 174.125 174.700 -0.041 0.000 1.093 181 T CA -0.805 61.283 62.100 -0.021 0.000 1.002 181 T CB 1.154 70.012 68.868 -0.018 0.000 1.127 181 T HN 0.594 nan 8.240 nan 0.000 0.488 182 T N 2.619 117.133 114.554 -0.068 0.000 2.889 182 T HA 0.486 4.839 4.350 0.004 0.000 0.291 182 T C 0.314 174.960 174.700 -0.090 0.000 0.995 182 T CA -0.659 61.385 62.100 -0.092 0.000 1.092 182 T CB 0.389 69.193 68.868 -0.107 0.000 0.954 182 T HN 0.481 nan 8.240 nan 0.000 0.506 183 L N 2.972 124.112 121.223 -0.138 0.000 2.380 183 L HA 0.382 4.725 4.340 0.004 0.000 0.273 183 L C 0.008 176.829 176.870 -0.082 0.000 1.138 183 L CA -0.421 54.332 54.840 -0.145 0.000 0.832 183 L CB 0.377 42.245 42.059 -0.317 0.000 1.124 183 L HN 0.526 nan 8.230 nan 0.000 0.454 184 I N 5.100 125.659 120.570 -0.018 0.000 2.304 184 I HA 0.229 4.401 4.170 0.004 0.000 0.291 184 I C -1.708 174.435 176.117 0.044 0.000 1.018 184 I CA -1.792 59.517 61.300 0.014 0.000 1.260 184 I CB 0.946 38.965 38.000 0.032 0.000 1.390 184 I HN 0.419 nan 8.210 nan 0.000 0.475 185 P HA -0.068 nan 4.420 nan 0.000 0.268 185 P C -0.275 177.081 177.300 0.092 0.000 1.205 185 P CA 0.039 63.183 63.100 0.073 0.000 0.771 185 P CB 0.425 32.160 31.700 0.059 0.000 0.858 186 H N 3.860 122.963 119.070 0.054 0.000 3.001 186 H HA 0.012 4.571 4.556 0.004 0.000 0.334 186 H C -0.235 175.107 175.328 0.024 0.000 1.034 186 H CA 0.566 56.646 56.048 0.053 0.000 1.420 186 H CB 0.337 30.138 29.762 0.065 0.000 1.405 186 H HN 0.523 nan 8.280 nan 0.000 0.593 187 N N 3.207 121.469 118.700 -0.729 0.000 2.287 187 N HA 0.183 4.926 4.740 0.004 0.000 0.289 187 N C -0.065 175.013 175.510 -0.719 0.000 1.066 187 N CA -0.032 52.605 53.050 -0.688 0.000 0.841 187 N CB 1.813 40.138 38.487 -0.269 0.000 1.599 187 N HN 0.577 nan 8.380 nan 0.000 0.476 188 A N 2.525 125.056 122.820 -0.482 0.000 1.940 188 A HA -0.207 4.116 4.320 0.004 0.000 0.219 188 A C 1.831 179.350 177.584 -0.109 0.000 1.176 188 A CA 1.722 53.667 52.037 -0.152 0.000 0.631 188 A CB -0.622 18.377 19.000 -0.002 0.000 0.814 188 A HN 0.859 nan 8.150 nan 0.000 0.446 189 Q N -0.647 119.079 119.800 -0.123 0.000 2.291 189 Q HA -0.123 4.219 4.340 0.004 0.000 0.205 189 Q C 1.652 177.587 176.000 -0.109 0.000 0.970 189 Q CA 1.782 57.530 55.803 -0.091 0.000 0.876 189 Q CB -0.051 28.641 28.738 -0.077 0.000 0.935 189 Q HN 0.782 nan 8.270 nan 0.000 0.455 190 T N -3.763 110.699 114.554 -0.152 0.000 3.004 190 T HA 0.063 4.416 4.350 0.004 0.000 0.266 190 T C 0.146 174.732 174.700 -0.190 0.000 0.986 190 T CA -0.308 61.694 62.100 -0.163 0.000 0.902 190 T CB 0.227 68.996 68.868 -0.165 0.000 1.118 190 T HN 0.004 nan 8.240 nan 0.000 0.522 191 D N 3.480 123.791 120.400 -0.149 0.000 2.382 191 D HA 0.194 4.837 4.640 0.004 0.000 0.259 191 D C -1.509 174.757 176.300 -0.057 0.000 1.224 191 D CA -2.054 51.906 54.000 -0.068 0.000 0.894 191 D CB 1.761 42.642 40.800 0.135 0.000 1.127 191 D HN 0.074 nan 8.370 nan 0.000 0.487 192 P HA -0.121 nan 4.420 nan 0.000 0.220 192 P C 1.239 178.505 177.300 -0.057 0.000 1.144 192 P CA 0.670 63.724 63.100 -0.078 0.000 0.800 192 P CB 0.263 31.906 31.700 -0.096 0.000 0.772 193 L N -2.030 119.177 121.223 -0.027 0.000 2.558 193 L HA 0.079 4.422 4.340 0.004 0.000 0.225 193 L C 0.894 177.744 176.870 -0.033 0.000 1.128 193 L CA 0.600 55.382 54.840 -0.096 0.000 0.868 193 L CB -0.211 41.825 42.059 -0.038 0.000 1.006 193 L HN -0.161 nan 8.230 nan 0.000 0.454 194 S N -1.352 114.350 115.700 0.003 0.000 2.730 194 S HA 0.812 5.284 4.470 0.004 0.000 0.284 194 S C 0.360 174.953 174.600 -0.012 0.000 1.153 194 S CA -0.258 57.950 58.200 0.015 0.000 0.995 194 S CB 1.431 64.662 63.200 0.051 0.000 1.058 194 S HN 0.406 nan 8.310 nan 0.000 0.552 195 G N 1.260 110.056 108.800 -0.007 0.000 2.698 195 G HA2 -0.122 3.841 3.960 0.004 0.000 0.225 195 G HA3 -0.122 3.841 3.960 0.004 0.000 0.225 195 G C -2.467 172.424 174.900 -0.014 0.000 1.345 195 G CA -0.282 44.809 45.100 -0.014 0.000 0.871 195 G HN 0.550 nan 8.290 nan 0.000 0.540 196 P HA 0.177 nan 4.420 nan 0.000 0.212 196 P C 1.154 178.450 177.300 -0.006 0.000 1.179 196 P CA 2.067 65.162 63.100 -0.007 0.000 0.898 196 P CB 0.218 31.914 31.700 -0.006 0.000 0.775 197 T N 0.708 115.258 114.554 -0.007 0.000 3.427 197 T HA 0.382 4.735 4.350 0.004 0.000 0.306 197 T C -2.771 171.920 174.700 -0.014 0.000 1.733 197 T CA -2.143 59.957 62.100 -0.001 0.000 1.599 197 T CB -0.597 68.277 68.868 0.011 0.000 0.964 197 T HN -0.134 nan 8.240 nan 0.000 0.701 198 P HA 0.350 nan 4.420 nan 0.000 0.271 198 P C -0.054 177.126 177.300 -0.200 0.000 1.233 198 P CA -0.098 62.907 63.100 -0.158 0.000 0.764 198 P CB -0.017 31.579 31.700 -0.172 0.000 0.825 199 F N 0.795 120.460 119.950 -0.474 0.000 2.628 199 F HA -0.266 4.263 4.527 0.004 0.000 0.319 199 F C 1.819 177.343 175.800 -0.460 0.000 0.645 199 F CA 1.220 58.700 58.000 -0.867 0.000 1.499 199 F CB -2.713 35.891 39.000 -0.660 0.000 1.900 199 F HN 0.348 nan 8.300 nan 0.000 0.308 200 S N -0.936 114.730 115.700 -0.056 0.000 2.419 200 S HA -0.148 4.324 4.470 0.004 0.000 0.235 200 S C 1.689 176.288 174.600 -0.001 0.000 1.019 200 S CA 1.362 59.559 58.200 -0.005 0.000 0.982 200 S CB -0.419 62.801 63.200 0.035 0.000 0.789 200 S HN 0.582 nan 8.310 nan 0.000 0.490 201 S N 1.766 117.495 115.700 0.048 0.000 2.557 201 S HA 0.324 4.797 4.470 0.004 0.000 0.223 201 S C 1.649 176.251 174.600 0.003 0.000 0.969 201 S CA 0.028 58.272 58.200 0.074 0.000 0.927 201 S CB -0.786 62.498 63.200 0.141 0.000 0.806 201 S HN 0.756 nan 8.310 nan 0.000 0.489 202 I N -1.345 119.094 120.570 -0.218 0.000 2.151 202 I HA -0.189 3.983 4.170 0.004 0.000 0.243 202 I C 1.845 177.813 176.117 -0.248 0.000 1.080 202 I CA 1.670 62.787 61.300 -0.305 0.000 1.339 202 I CB -0.949 36.673 38.000 -0.629 0.000 1.039 202 I HN 0.131 nan 8.210 nan 0.000 0.409 203 F N 0.860 120.825 119.950 0.026 0.000 2.206 203 F HA -0.021 4.508 4.527 0.004 0.000 0.298 203 F C 2.726 178.521 175.800 -0.008 0.000 1.090 203 F CA 1.445 59.443 58.000 -0.003 0.000 1.323 203 F CB -0.814 38.177 39.000 -0.015 0.000 1.028 203 F HN 0.046 nan 8.300 nan 0.000 0.492 204 M N 0.291 119.986 119.600 0.158 0.000 2.077 204 M HA -0.197 4.286 4.480 0.004 0.000 0.261 204 M C 1.733 178.067 176.300 0.057 0.000 1.070 204 M CA 1.934 57.292 55.300 0.096 0.000 1.125 204 M CB -0.307 32.351 32.600 0.097 0.000 1.339 204 M HN -0.016 nan 8.290 nan 0.000 0.409 205 D N 0.153 120.598 120.400 0.076 0.000 2.092 205 D HA -0.157 4.485 4.640 0.004 0.000 0.193 205 D C 1.895 178.209 176.300 0.024 0.000 0.994 205 D CA 2.147 56.210 54.000 0.104 0.000 0.828 205 D CB -0.737 40.178 40.800 0.193 0.000 0.963 205 D HN 0.410 nan 8.370 nan 0.000 0.450 206 T N 0.580 115.115 114.554 -0.032 0.000 2.652 206 T HA -0.211 4.142 4.350 0.004 0.000 0.267 206 T C 2.217 176.703 174.700 -0.357 0.000 1.039 206 T CA 1.410 63.298 62.100 -0.353 0.000 1.153 206 T CB -0.912 67.892 68.868 -0.106 0.000 0.863 206 T HN 0.291 nan 8.240 nan 0.000 0.428 207 C N 2.629 121.849 119.300 -0.134 0.000 2.385 207 C HA -0.177 4.285 4.460 0.004 0.000 0.275 207 C C 2.850 177.767 174.990 -0.123 0.000 1.207 207 C CA 1.699 60.653 59.018 -0.107 0.000 1.760 207 C CB -1.047 26.666 27.740 -0.044 0.000 2.051 207 C HN 0.691 nan 8.230 nan 0.000 0.467 208 R N 0.272 120.718 120.500 -0.090 0.000 2.276 208 R HA 0.208 4.551 4.340 0.004 0.000 0.196 208 R C 2.198 178.464 176.300 -0.056 0.000 0.961 208 R CA 1.161 57.230 56.100 -0.051 0.000 1.024 208 R CB -0.773 29.526 30.300 -0.001 0.000 0.940 208 R HN 0.508 nan 8.270 nan 0.000 0.480 209 G N 2.220 110.928 108.800 -0.154 0.000 2.395 209 G HA2 -0.019 3.944 3.960 0.004 0.000 0.214 209 G HA3 -0.019 3.944 3.960 0.004 0.000 0.214 209 G C 0.658 175.479 174.900 -0.131 0.000 1.177 209 G CA -0.105 44.941 45.100 -0.090 0.000 0.794 209 G HN 0.090 nan 8.290 nan 0.000 0.532 210 L N 1.496 122.455 121.223 -0.441 0.000 2.597 210 L HA 0.374 4.716 4.340 0.004 0.000 0.271 210 L C 1.471 178.310 176.870 -0.051 0.000 1.157 210 L CA 0.940 55.661 54.840 -0.199 0.000 0.928 210 L CB 0.666 42.574 42.059 -0.252 0.000 1.216 210 L HN 0.428 nan 8.230 nan 0.000 0.481 211 G N 2.422 111.239 108.800 0.028 0.000 2.380 211 G HA2 -0.228 3.735 3.960 0.004 0.000 0.197 211 G HA3 -0.228 3.735 3.960 0.004 0.000 0.197 211 G C 0.714 175.649 174.900 0.058 0.000 1.001 211 G CA -0.144 44.976 45.100 0.033 0.000 0.668 211 G HN 0.566 nan 8.290 nan 0.000 0.483 212 N N 0.685 119.435 118.700 0.084 0.000 2.210 212 N HA 0.482 5.225 4.740 0.004 0.000 0.203 212 N C 0.903 176.493 175.510 0.134 0.000 1.175 212 N CA 0.772 53.881 53.050 0.098 0.000 0.894 212 N CB 0.889 39.431 38.487 0.093 0.000 1.041 212 N HN 0.770 nan 8.380 nan 0.000 0.506 213 A N 0.803 123.737 122.820 0.190 0.000 2.286 213 A HA 0.493 4.815 4.320 0.004 0.000 0.286 213 A C 0.253 177.916 177.584 0.132 0.000 1.097 213 A CA -0.335 51.822 52.037 0.200 0.000 0.821 213 A CB 0.760 19.958 19.000 0.330 0.000 1.076 213 A HN -0.000 nan 8.150 nan 0.000 0.490 214 K N 0.232 120.688 120.400 0.094 0.000 2.276 214 K HA 0.518 4.841 4.320 0.004 0.000 0.283 214 K C -1.360 175.280 176.600 0.067 0.000 1.044 214 K CA 0.023 56.350 56.287 0.068 0.000 0.944 214 K CB 0.545 33.071 32.500 0.043 0.000 1.012 214 K HN 0.574 nan 8.250 nan 0.000 0.472 215 L N 2.958 124.222 121.223 0.069 0.000 2.464 215 L HA 0.525 4.867 4.340 0.004 0.000 0.266 215 L C -1.574 175.326 176.870 0.049 0.000 0.965 215 L CA 0.028 54.908 54.840 0.068 0.000 0.833 215 L CB 2.219 44.355 42.059 0.128 0.000 1.296 215 L HN 0.679 nan 8.230 nan 0.000 0.405 216 S N 5.787 121.503 115.700 0.027 0.000 2.478 216 S HA 0.759 5.231 4.470 0.004 0.000 0.312 216 S C -0.729 173.871 174.600 0.000 0.000 1.094 216 S CA -0.643 57.563 58.200 0.009 0.000 1.081 216 S CB 1.296 64.487 63.200 -0.016 0.000 1.007 216 S HN 0.558 nan 8.310 nan 0.000 0.475 217 L N 2.746 123.974 121.223 0.007 0.000 2.305 217 L HA 0.481 4.824 4.340 0.004 0.000 0.284 217 L C -0.160 176.666 176.870 -0.073 0.000 1.013 217 L CA -0.896 53.925 54.840 -0.032 0.000 0.819 217 L CB 0.547 42.657 42.059 0.084 0.000 1.227 217 L HN 0.621 nan 8.230 nan 0.000 0.417 218 N N 3.017 121.632 118.700 -0.143 0.000 2.707 218 N HA -0.224 4.519 4.740 0.004 0.000 0.253 218 N C 1.085 176.548 175.510 -0.078 0.000 0.998 218 N CA 1.325 54.305 53.050 -0.117 0.000 0.751 218 N CB -0.806 37.612 38.487 -0.114 0.000 0.920 218 N HN 1.095 nan 8.380 nan 0.000 0.539 219 G N -3.139 105.617 108.800 -0.073 0.000 2.189 219 G HA2 -0.332 3.630 3.960 0.004 0.000 0.267 219 G HA3 -0.332 3.630 3.960 0.004 0.000 0.267 219 G C 0.081 174.949 174.900 -0.053 0.000 0.975 219 G CA 0.410 45.466 45.100 -0.072 0.000 0.644 219 G HN 0.561 nan 8.290 nan 0.000 0.537 220 V N 1.136 121.030 119.914 -0.033 0.000 2.385 220 V HA 0.399 4.521 4.120 0.004 0.000 0.269 220 V C 0.527 176.623 176.094 0.003 0.000 1.043 220 V CA -0.317 61.975 62.300 -0.012 0.000 0.906 220 V CB 1.406 33.229 31.823 0.000 0.000 0.995 220 V HN 0.432 nan 8.190 nan 0.000 0.467 221 D N 5.106 125.509 120.400 0.004 0.000 2.417 221 D HA 0.128 4.770 4.640 0.004 0.000 0.250 221 D C -0.267 176.051 176.300 0.030 0.000 1.166 221 D CA -0.152 53.858 54.000 0.017 0.000 0.881 221 D CB 0.556 41.365 40.800 0.014 0.000 1.164 221 D HN 0.318 nan 8.370 nan 0.000 0.467 222 I N 6.525 127.122 120.570 0.045 0.000 2.337 222 I HA 0.265 4.438 4.170 0.004 0.000 0.285 222 I C -1.990 174.161 176.117 0.057 0.000 1.041 222 I CA -2.492 58.841 61.300 0.055 0.000 1.199 222 I CB 0.305 38.352 38.000 0.079 0.000 1.370 222 I HN 0.348 nan 8.210 nan 0.000 0.470 223 P HA 0.126 nan 4.420 nan 0.000 0.274 223 P C 0.709 178.036 177.300 0.045 0.000 1.260 223 P CA -0.145 62.980 63.100 0.042 0.000 0.793 223 P CB 1.325 33.043 31.700 0.031 0.000 1.048 224 A N 0.720 123.565 122.820 0.042 0.000 1.858 224 A HA -0.233 4.089 4.320 0.004 0.000 0.216 224 A C 2.238 179.841 177.584 0.031 0.000 1.190 224 A CA 2.133 54.195 52.037 0.041 0.000 0.617 224 A CB -1.750 17.272 19.000 0.038 0.000 0.827 224 A HN 0.631 nan 8.150 nan 0.000 0.443 225 N N 0.771 119.486 118.700 0.025 0.000 2.021 225 N HA -0.220 4.522 4.740 0.004 0.000 0.198 225 N C 1.819 177.340 175.510 0.019 0.000 1.041 225 N CA 2.645 55.706 53.050 0.019 0.000 0.862 225 N CB -0.649 37.847 38.487 0.016 0.000 1.048 225 N HN 0.381 nan 8.380 nan 0.000 0.427 226 A N 0.388 123.222 122.820 0.023 0.000 1.940 226 A HA -0.199 4.123 4.320 0.004 0.000 0.219 226 A C 2.227 179.830 177.584 0.031 0.000 1.176 226 A CA 1.789 53.841 52.037 0.024 0.000 0.631 226 A CB -0.723 18.293 19.000 0.027 0.000 0.814 226 A HN 0.617 nan 8.150 nan 0.000 0.446 227 Q N -0.401 119.424 119.800 0.042 0.000 2.050 227 Q HA -0.201 4.142 4.340 0.004 0.000 0.202 227 Q C 2.096 178.109 176.000 0.021 0.000 0.980 227 Q CA 1.817 57.649 55.803 0.048 0.000 0.840 227 Q CB -0.230 28.549 28.738 0.069 0.000 0.898 227 Q HN 0.667 nan 8.270 nan 0.000 0.424 228 K N 0.597 121.005 120.400 0.012 0.000 2.074 228 K HA -0.161 4.161 4.320 0.004 0.000 0.209 228 K C 2.090 178.689 176.600 -0.002 0.000 1.048 228 K CA 1.295 57.581 56.287 -0.002 0.000 0.926 228 K CB -0.257 32.243 32.500 -0.000 0.000 0.713 228 K HN 0.179 nan 8.250 nan 0.000 0.444 229 L N 0.569 121.794 121.223 0.005 0.000 2.042 229 L HA -0.206 4.136 4.340 0.004 0.000 0.210 229 L C 2.468 179.340 176.870 0.003 0.000 1.076 229 L CA 0.709 55.552 54.840 0.004 0.000 0.749 229 L CB -0.738 41.325 42.059 0.005 0.000 0.893 229 L HN 0.175 nan 8.230 nan 0.000 0.432 230 L N 0.524 121.752 121.223 0.009 0.000 2.017 230 L HA -0.210 4.133 4.340 0.004 0.000 0.208 230 L C 2.850 179.720 176.870 -0.001 0.000 1.073 230 L CA 1.710 56.557 54.840 0.011 0.000 0.745 230 L CB -0.694 41.386 42.059 0.035 0.000 0.894 230 L HN 0.162 nan 8.230 nan 0.000 0.432 231 R N -0.570 119.922 120.500 -0.013 0.000 2.096 231 R HA -0.207 4.136 4.340 0.004 0.000 0.240 231 R C 1.910 178.192 176.300 -0.030 0.000 1.139 231 R CA 2.116 58.195 56.100 -0.034 0.000 0.952 231 R CB -0.498 29.768 30.300 -0.057 0.000 0.854 231 R HN 0.450 nan 8.270 nan 0.000 0.436 232 D N 0.333 120.719 120.400 -0.023 0.000 2.117 232 D HA -0.131 4.512 4.640 0.004 0.000 0.197 232 D C 1.725 178.014 176.300 -0.018 0.000 0.987 232 D CA 1.579 55.566 54.000 -0.022 0.000 0.829 232 D CB -0.322 40.470 40.800 -0.013 0.000 0.961 232 D HN 0.431 nan 8.370 nan 0.000 0.460 233 A N 0.198 123.012 122.820 -0.009 0.000 2.125 233 A HA -0.087 4.236 4.320 0.004 0.000 0.219 233 A C 2.215 179.790 177.584 -0.014 0.000 1.156 233 A CA 0.796 52.830 52.037 -0.005 0.000 0.671 233 A CB -0.514 18.486 19.000 -0.001 0.000 0.794 233 A HN 0.227 nan 8.150 nan 0.000 0.459 234 L N -2.097 119.114 121.223 -0.021 0.000 2.477 234 L HA 0.257 4.599 4.340 0.004 0.000 0.220 234 L C 1.656 178.497 176.870 -0.050 0.000 1.106 234 L CA 0.699 55.523 54.840 -0.027 0.000 0.851 234 L CB 0.073 42.125 42.059 -0.012 0.000 0.994 234 L HN 0.524 nan 8.230 nan 0.000 0.462 235 G N 0.326 109.096 108.800 -0.050 0.000 2.134 235 G HA2 -0.225 3.738 3.960 0.004 0.000 0.209 235 G HA3 -0.225 3.738 3.960 0.004 0.000 0.209 235 G C 0.094 174.944 174.900 -0.084 0.000 0.993 235 G CA -0.515 44.545 45.100 -0.067 0.000 0.669 235 G HN 0.150 nan 8.290 nan 0.000 0.519 236 L N 1.064 122.244 121.223 -0.071 0.000 2.389 236 L HA 0.325 4.667 4.340 0.004 0.000 0.265 236 L C 1.784 178.605 176.870 -0.081 0.000 1.167 236 L CA -0.568 54.225 54.840 -0.078 0.000 1.045 236 L CB 0.393 42.421 42.059 -0.052 0.000 1.351 236 L HN 0.161 nan 8.230 nan 0.000 0.419 237 K N 0.818 121.160 120.400 -0.097 0.000 2.007 237 K HA -0.026 4.296 4.320 0.004 0.000 0.206 237 K C 0.279 176.809 176.600 -0.117 0.000 1.047 237 K CA 0.953 57.183 56.287 -0.094 0.000 0.937 237 K CB 0.072 32.517 32.500 -0.092 0.000 0.718 237 K HN 0.608 nan 8.250 nan 0.000 0.438 238 D N -1.696 118.589 120.400 -0.190 0.000 2.781 238 D HA 0.069 4.712 4.640 0.004 0.000 0.295 238 D C 0.485 176.637 176.300 -0.246 0.000 1.143 238 D CA -0.513 53.354 54.000 -0.221 0.000 1.076 238 D CB 0.393 41.028 40.800 -0.274 0.000 1.444 238 D HN -0.194 nan 8.370 nan 0.000 0.567 239 T N -1.058 113.391 114.554 -0.176 0.000 2.946 239 T HA -0.156 4.197 4.350 0.004 0.000 0.271 239 T C 0.961 175.671 174.700 0.016 0.000 1.104 239 T CA 2.054 64.132 62.100 -0.036 0.000 1.114 239 T CB -0.608 68.298 68.868 0.062 0.000 0.867 239 T HN 0.657 nan 8.240 nan 0.000 0.513 240 H N -0.597 118.487 119.070 0.024 0.000 3.058 240 H HA 0.503 5.062 4.556 0.004 0.000 0.266 240 H C 0.527 175.858 175.328 0.005 0.000 1.135 240 H CA -0.520 55.544 56.048 0.027 0.000 1.174 240 H CB -0.100 29.672 29.762 0.018 0.000 1.581 240 H HN 0.190 nan 8.280 nan 0.000 0.553 241 S N 0.638 116.239 115.700 -0.165 0.000 2.610 241 S HA 0.528 5.000 4.470 0.004 0.000 0.273 241 S C 0.425 174.937 174.600 -0.147 0.000 1.274 241 S CA -0.231 57.898 58.200 -0.119 0.000 1.023 241 S CB 2.019 65.119 63.200 -0.166 0.000 0.962 241 S HN 0.589 nan 8.310 nan 0.000 0.523 242 S N 0.320 115.863 115.700 -0.262 0.000 2.759 242 S HA 0.785 5.258 4.470 0.004 0.000 0.310 242 S C -3.293 171.025 174.600 -0.471 0.000 1.123 242 S CA -1.695 56.133 58.200 -0.621 0.000 0.959 242 S CB 0.385 63.091 63.200 -0.823 0.000 1.172 242 S HN 0.515 nan 8.310 nan 0.000 0.539 243 P HA 0.270 nan 4.420 nan 0.000 0.285 243 P C -0.211 176.970 177.300 -0.199 0.000 1.259 243 P CA -0.195 62.737 63.100 -0.280 0.000 0.794 243 P CB 0.514 32.089 31.700 -0.207 0.000 0.940 244 T N 0.262 114.738 114.554 -0.131 0.000 2.897 244 T HA -0.133 4.220 4.350 0.004 0.000 0.304 244 T C 1.252 175.899 174.700 -0.088 0.000 1.051 244 T CA 0.091 62.136 62.100 -0.092 0.000 1.132 244 T CB 0.326 69.158 68.868 -0.060 0.000 1.066 244 T HN 0.401 nan 8.240 nan 0.000 0.518 245 R N 2.069 122.523 120.500 -0.077 0.000 2.189 245 R HA -0.087 4.256 4.340 0.004 0.000 0.223 245 R C 2.171 178.419 176.300 -0.086 0.000 1.092 245 R CA 1.078 57.129 56.100 -0.083 0.000 0.989 245 R CB -0.278 29.980 30.300 -0.069 0.000 0.876 245 R HN 0.733 nan 8.270 nan 0.000 0.457 246 N N -0.046 118.629 118.700 -0.042 0.000 2.043 246 N HA -0.158 4.585 4.740 0.004 0.000 0.193 246 N C 1.576 177.074 175.510 -0.020 0.000 1.037 246 N CA 1.638 54.694 53.050 0.009 0.000 0.851 246 N CB -0.289 38.230 38.487 0.054 0.000 1.027 246 N HN 0.012 nan 8.380 nan 0.000 0.422 247 V N 1.363 121.260 119.914 -0.028 0.000 2.343 247 V HA -0.171 3.952 4.120 0.004 0.000 0.247 247 V C 2.239 178.295 176.094 -0.064 0.000 1.051 247 V CA 1.155 63.436 62.300 -0.031 0.000 1.036 247 V CB -0.394 31.407 31.823 -0.036 0.000 0.654 247 V HN 0.318 nan 8.190 nan 0.000 0.451 248 I N 0.184 120.700 120.570 -0.090 0.000 2.423 248 I HA -0.231 3.941 4.170 0.004 0.000 0.254 248 I C 1.812 177.840 176.117 -0.148 0.000 1.151 248 I CA 1.522 62.764 61.300 -0.096 0.000 1.421 248 I CB -0.287 37.658 38.000 -0.092 0.000 1.079 248 I HN 0.389 nan 8.210 nan 0.000 0.431 249 D N -1.336 118.900 120.400 -0.273 0.000 2.389 249 D HA 0.040 4.683 4.640 0.004 0.000 0.206 249 D C 0.945 176.886 176.300 -0.599 0.000 1.055 249 D CA 0.746 54.447 54.000 -0.499 0.000 0.856 249 D CB 0.334 40.690 40.800 -0.740 0.000 0.957 249 D HN 0.413 nan 8.370 nan 0.000 0.509 250 H N -0.919 118.147 119.070 -0.007 0.000 3.233 250 H HA 0.357 4.916 4.556 0.004 0.000 0.252 250 H C 1.172 176.501 175.328 0.003 0.000 1.175 250 H CA 0.188 56.238 56.048 0.003 0.000 1.018 250 H CB 0.644 30.407 29.762 0.002 0.000 2.006 250 H HN 0.060 nan 8.280 nan 0.000 0.714 251 G N 1.847 110.681 108.800 0.056 0.000 2.749 251 G HA2 -0.289 3.673 3.960 0.004 0.000 0.242 251 G HA3 -0.289 3.673 3.960 0.004 0.000 0.242 251 G C 0.020 174.924 174.900 0.007 0.000 1.364 251 G CA -0.330 44.774 45.100 0.007 0.000 0.888 251 G HN 0.141 nan 8.290 nan 0.000 0.566 252 I N 1.001 121.551 120.570 -0.033 0.000 3.003 252 I HA 0.149 4.321 4.170 0.004 0.000 0.294 252 I C 1.859 177.978 176.117 0.002 0.000 1.237 252 I CA 0.660 61.947 61.300 -0.021 0.000 1.417 252 I CB 0.315 38.288 38.000 -0.045 0.000 1.340 252 I HN 1.038 nan 8.210 nan 0.000 0.594 253 S N 5.785 121.496 115.700 0.018 0.000 2.584 253 S HA 0.165 4.638 4.470 0.004 0.000 0.270 253 S C 1.168 175.784 174.600 0.027 0.000 1.346 253 S CA -0.394 57.825 58.200 0.032 0.000 1.018 253 S CB 1.082 64.311 63.200 0.049 0.000 0.899 253 S HN 0.646 nan 8.310 nan 0.000 0.542 254 R N -0.143 120.376 120.500 0.032 0.000 2.092 254 R HA -0.119 4.224 4.340 0.004 0.000 0.231 254 R C 2.352 178.672 176.300 0.033 0.000 1.119 254 R CA 1.329 57.441 56.100 0.019 0.000 0.970 254 R CB -0.556 29.755 30.300 0.018 0.000 0.864 254 R HN 0.926 nan 8.270 nan 0.000 0.440 255 H N 0.464 119.526 119.070 -0.014 0.000 2.319 255 H HA -0.144 4.414 4.556 0.004 0.000 0.299 255 H C 0.998 176.320 175.328 -0.009 0.000 1.092 255 H CA 2.086 58.127 56.048 -0.011 0.000 1.302 255 H CB 0.211 29.967 29.762 -0.010 0.000 1.373 255 H HN 0.268 nan 8.280 nan 0.000 0.497 256 D N 0.443 120.866 120.400 0.039 0.000 2.084 256 D HA -0.077 4.566 4.640 0.004 0.000 0.196 256 D C 2.339 178.607 176.300 -0.053 0.000 0.985 256 D CA 1.195 55.188 54.000 -0.012 0.000 0.826 256 D CB -0.674 40.143 40.800 0.029 0.000 0.978 256 D HN 0.441 nan 8.370 nan 0.000 0.456 257 A N 1.104 123.901 122.820 -0.037 0.000 1.971 257 A HA -0.293 4.029 4.320 0.004 0.000 0.222 257 A C 2.082 179.634 177.584 -0.052 0.000 1.182 257 A CA 2.023 54.036 52.037 -0.041 0.000 0.649 257 A CB -0.652 18.322 19.000 -0.044 0.000 0.818 257 A HN 0.272 nan 8.150 nan 0.000 0.458 258 E N -1.337 118.812 120.200 -0.085 0.000 2.046 258 E HA -0.184 4.169 4.350 0.004 0.000 0.190 258 E C 2.333 178.870 176.600 -0.105 0.000 0.982 258 E CA 0.991 57.334 56.400 -0.094 0.000 0.800 258 E CB -0.180 29.449 29.700 -0.118 0.000 0.756 258 E HN 0.777 nan 8.360 nan 0.000 0.449 259 Q N 0.780 120.483 119.800 -0.160 0.000 2.084 259 Q HA -0.196 4.147 4.340 0.004 0.000 0.202 259 Q C 2.206 178.169 176.000 -0.062 0.000 0.978 259 Q CA 1.181 56.908 55.803 -0.126 0.000 0.844 259 Q CB -0.054 28.591 28.738 -0.155 0.000 0.898 259 Q HN 0.310 nan 8.270 nan 0.000 0.426 260 I N 0.605 121.147 120.570 -0.047 0.000 2.208 260 I HA -0.318 3.854 4.170 0.004 0.000 0.245 260 I C 2.434 178.548 176.117 -0.004 0.000 1.097 260 I CA 1.148 62.439 61.300 -0.015 0.000 1.363 260 I CB -0.401 37.598 38.000 -0.002 0.000 1.051 260 I HN 0.271 nan 8.210 nan 0.000 0.413 261 A N 0.439 123.254 122.820 -0.009 0.000 1.855 261 A HA -0.243 4.079 4.320 0.004 0.000 0.215 261 A C 2.386 179.966 177.584 -0.007 0.000 1.191 261 A CA 1.617 53.653 52.037 -0.001 0.000 0.613 261 A CB -0.705 18.293 19.000 -0.002 0.000 0.829 261 A HN 0.287 nan 8.150 nan 0.000 0.442 262 R N -0.386 120.102 120.500 -0.020 0.000 2.153 262 R HA -0.194 4.148 4.340 0.004 0.000 0.252 262 R C 1.373 177.667 176.300 -0.009 0.000 1.158 262 R CA 1.837 57.926 56.100 -0.019 0.000 0.975 262 R CB -0.125 30.155 30.300 -0.032 0.000 0.871 262 R HN 0.549 nan 8.270 nan 0.000 0.450 263 E N -0.327 119.869 120.200 -0.007 0.000 2.474 263 E HA 0.070 4.422 4.350 0.004 0.000 0.194 263 E C 0.253 176.858 176.600 0.008 0.000 1.041 263 E CA 0.133 56.533 56.400 0.000 0.000 0.874 263 E CB 0.713 30.413 29.700 0.000 0.000 0.914 263 E HN 0.191 nan 8.360 nan 0.000 0.498 264 S N 0.225 115.931 115.700 0.010 0.000 2.719 264 S HA 0.396 4.868 4.470 0.004 0.000 0.285 264 S C 0.181 174.788 174.600 0.012 0.000 1.137 264 S CA -0.606 57.603 58.200 0.015 0.000 1.012 264 S CB 1.460 64.673 63.200 0.021 0.000 1.134 264 S HN -0.116 nan 8.310 nan 0.000 0.544 265 S N 0.510 116.217 115.700 0.013 0.000 2.566 265 S HA 0.776 5.248 4.470 0.004 0.000 0.324 265 S C 0.114 174.717 174.600 0.004 0.000 1.081 265 S CA -0.524 57.682 58.200 0.009 0.000 1.105 265 S CB 0.864 64.071 63.200 0.011 0.000 0.981 265 S HN 0.976 nan 8.310 nan 0.000 0.464 266 G N 1.462 110.263 108.800 0.003 0.000 2.342 266 G HA2 0.467 4.430 3.960 0.004 0.000 0.297 266 G HA3 0.467 4.430 3.960 0.004 0.000 0.297 266 G C -0.806 174.094 174.900 -0.000 0.000 1.313 266 G CA -0.624 44.474 45.100 -0.003 0.000 0.830 266 G HN 0.723 nan 8.290 nan 0.000 0.506 267 S N -0.280 115.418 115.700 -0.003 0.000 2.585 267 S HA 0.284 4.756 4.470 0.004 0.000 0.273 267 S C 0.604 175.203 174.600 -0.000 0.000 1.339 267 S CA 0.402 58.602 58.200 0.001 0.000 1.028 267 S CB 1.395 64.596 63.200 0.001 0.000 0.906 267 S HN 0.465 nan 8.310 nan 0.000 0.528 268 D N 1.183 121.584 120.400 0.001 0.000 2.149 268 D HA -0.143 4.499 4.640 0.004 0.000 0.198 268 D C 1.695 177.995 176.300 -0.001 0.000 0.990 268 D CA 1.399 55.400 54.000 0.000 0.000 0.839 268 D CB -0.200 40.601 40.800 0.001 0.000 0.948 268 D HN 0.744 nan 8.370 nan 0.000 0.460 269 K N 0.616 121.016 120.400 -0.001 0.000 2.026 269 K HA -0.172 4.151 4.320 0.004 0.000 0.208 269 K C 2.112 178.709 176.600 -0.004 0.000 1.048 269 K CA 1.158 57.444 56.287 -0.002 0.000 0.929 269 K CB 0.069 32.568 32.500 -0.001 0.000 0.713 269 K HN 0.093 nan 8.250 nan 0.000 0.439 270 Q N 0.216 120.011 119.800 -0.007 0.000 2.079 270 Q HA -0.103 4.240 4.340 0.004 0.000 0.200 270 Q C 1.982 177.980 176.000 -0.003 0.000 0.974 270 Q CA 1.411 57.207 55.803 -0.012 0.000 0.840 270 Q CB 0.124 28.850 28.738 -0.020 0.000 0.898 270 Q HN 0.232 nan 8.270 nan 0.000 0.430 271 K N 0.145 120.545 120.400 -0.000 0.000 2.103 271 K HA -0.156 4.166 4.320 0.004 0.000 0.207 271 K C 1.982 178.586 176.600 0.007 0.000 1.048 271 K CA 1.196 57.486 56.287 0.005 0.000 0.930 271 K CB -0.124 32.377 32.500 0.002 0.000 0.716 271 K HN 0.149 nan 8.250 nan 0.000 0.444 272 A N 1.060 123.881 122.820 0.002 0.000 1.968 272 A HA -0.161 4.161 4.320 0.004 0.000 0.217 272 A C 1.888 179.475 177.584 0.005 0.000 1.169 272 A CA 1.218 53.255 52.037 0.001 0.000 0.638 272 A CB -0.240 18.760 19.000 -0.001 0.000 0.812 272 A HN 0.274 nan 8.150 nan 0.000 0.446 273 E N -0.442 119.762 120.200 0.007 0.000 2.077 273 E HA -0.120 4.232 4.350 0.004 0.000 0.193 273 E C 1.964 178.589 176.600 0.042 0.000 0.989 273 E CA 1.263 57.670 56.400 0.011 0.000 0.800 273 E CB -0.141 29.555 29.700 -0.007 0.000 0.746 273 E HN 0.364 nan 8.360 nan 0.000 0.452 274 V N 0.303 120.248 119.914 0.052 0.000 2.261 274 V HA -0.260 3.863 4.120 0.004 0.000 0.246 274 V C 2.302 178.465 176.094 0.116 0.000 1.047 274 V CA 1.497 63.869 62.300 0.120 0.000 1.015 274 V CB -0.382 31.492 31.823 0.085 0.000 0.642 274 V HN 0.175 nan 8.190 nan 0.000 0.446 275 V N 0.113 120.051 119.914 0.040 0.000 2.380 275 V HA -0.247 3.876 4.120 0.004 0.000 0.251 275 V C 2.581 178.650 176.094 -0.043 0.000 1.063 275 V CA 2.009 64.307 62.300 -0.003 0.000 1.055 275 V CB -0.690 31.123 31.823 -0.016 0.000 0.657 275 V HN 0.601 nan 8.190 nan 0.000 0.455 276 E N -0.560 119.614 120.200 -0.043 0.000 2.107 276 E HA -0.177 4.176 4.350 0.004 0.000 0.191 276 E C 2.007 178.427 176.600 -0.300 0.000 0.982 276 E CA 1.052 57.364 56.400 -0.147 0.000 0.809 276 E CB -0.486 29.159 29.700 -0.091 0.000 0.756 276 E HN 0.627 nan 8.360 nan 0.000 0.459 277 F N 1.983 121.784 119.950 -0.247 0.000 2.095 277 F HA -0.169 4.361 4.527 0.004 0.000 0.298 277 F C 2.054 177.769 175.800 -0.142 0.000 1.104 277 F CA 1.269 59.158 58.000 -0.184 0.000 1.232 277 F CB -0.518 38.452 39.000 -0.051 0.000 0.987 277 F HN -0.092 nan 8.300 nan 0.000 0.475 278 L N -0.475 120.527 121.223 -0.369 0.000 2.141 278 L HA -0.223 4.119 4.340 0.004 0.000 0.209 278 L C 1.879 178.589 176.870 -0.266 0.000 1.094 278 L CA 0.854 55.434 54.840 -0.432 0.000 0.763 278 L CB -0.920 41.023 42.059 -0.194 0.000 0.908 278 L HN 0.149 nan 8.230 nan 0.000 0.437 279 C N 0.009 119.182 119.300 -0.212 0.000 2.327 279 C HA 0.081 4.544 4.460 0.004 0.000 0.401 279 C C 0.641 175.643 174.990 0.020 0.000 1.297 279 C CA -0.216 58.742 59.018 -0.100 0.000 1.628 279 C CB -2.498 25.191 27.740 -0.085 0.000 1.787 279 C HN 0.291 nan 8.230 nan 0.000 0.590 280 H N -0.595 118.418 119.070 -0.096 0.000 2.667 280 H HA 0.176 4.734 4.556 0.004 0.000 0.353 280 H C -1.921 173.354 175.328 -0.088 0.000 1.072 280 H CA -1.658 54.353 56.048 -0.061 0.000 1.214 280 H CB 2.051 31.791 29.762 -0.037 0.000 1.600 280 H HN -0.154 nan 8.280 nan 0.000 0.527 281 P HA -0.217 nan 4.420 nan 0.000 0.217 281 P C 0.782 178.080 177.300 -0.003 0.000 1.151 281 P CA 1.369 64.471 63.100 0.003 0.000 0.849 281 P CB 0.404 32.094 31.700 -0.017 0.000 0.787 282 E N -0.636 119.579 120.200 0.025 0.000 2.208 282 E HA -0.063 4.290 4.350 0.004 0.000 0.193 282 E C 2.106 178.741 176.600 0.059 0.000 0.988 282 E CA 1.097 57.530 56.400 0.056 0.000 0.828 282 E CB -1.068 28.689 29.700 0.094 0.000 0.763 282 E HN 0.151 nan 8.360 nan 0.000 0.478 283 A N 1.296 124.052 122.820 -0.107 0.000 1.917 283 A HA -0.202 4.121 4.320 0.004 0.000 0.219 283 A C 2.367 179.880 177.584 -0.118 0.000 1.182 283 A CA 1.968 53.756 52.037 -0.415 0.000 0.633 283 A CB -0.917 17.391 19.000 -1.153 0.000 0.819 283 A HN 0.311 nan 8.150 nan 0.000 0.448 284 A N -0.816 121.958 122.820 -0.076 0.000 1.851 284 A HA -0.129 4.194 4.320 0.004 0.000 0.216 284 A C 2.341 179.956 177.584 0.051 0.000 1.195 284 A CA 2.516 54.553 52.037 0.001 0.000 0.622 284 A CB -1.534 17.465 19.000 -0.002 0.000 0.831 284 A HN 0.463 nan 8.150 nan 0.000 0.444 285 T N 0.644 115.220 114.554 0.037 0.000 2.635 285 T HA -0.158 4.195 4.350 0.004 0.000 0.267 285 T C 2.204 176.951 174.700 0.078 0.000 1.040 285 T CA 2.183 64.297 62.100 0.022 0.000 1.156 285 T CB -0.710 68.166 68.868 0.013 0.000 0.863 285 T HN 0.660 nan 8.240 nan 0.000 0.430 286 A N 0.929 123.840 122.820 0.151 0.000 1.908 286 A HA -0.047 4.276 4.320 0.004 0.000 0.218 286 A C 2.355 180.073 177.584 0.222 0.000 1.181 286 A CA 1.414 53.583 52.037 0.220 0.000 0.627 286 A CB -0.815 18.358 19.000 0.288 0.000 0.818 286 A HN 0.554 nan 8.150 nan 0.000 0.445 287 I N -0.876 119.827 120.570 0.221 0.000 2.252 287 I HA -0.278 3.895 4.170 0.004 0.000 0.245 287 I C 2.485 178.809 176.117 0.346 0.000 1.102 287 I CA 1.071 62.535 61.300 0.273 0.000 1.385 287 I CB -0.443 37.704 38.000 0.245 0.000 1.064 287 I HN 0.384 nan 8.210 nan 0.000 0.414 288 C N 0.463 119.904 119.300 0.235 0.000 2.476 288 C HA -0.119 4.343 4.460 0.004 0.000 0.278 288 C C 3.328 178.418 174.990 0.166 0.000 1.274 288 C CA 1.151 60.288 59.018 0.198 0.000 1.713 288 C CB -1.037 26.754 27.740 0.085 0.000 2.039 288 C HN 0.638 nan 8.230 nan 0.000 0.484 289 S N 2.560 118.304 115.700 0.073 0.000 2.374 289 S HA -0.231 4.242 4.470 0.004 0.000 0.227 289 S C 2.025 176.924 174.600 0.499 0.000 1.037 289 S CA 1.747 60.019 58.200 0.119 0.000 1.024 289 S CB -0.848 62.379 63.200 0.046 0.000 0.861 289 S HN 0.653 nan 8.310 nan 0.000 0.456 290 A N 1.067 124.146 122.820 0.433 0.000 1.958 290 A HA -0.027 4.296 4.320 0.004 0.000 0.221 290 A C 1.868 179.575 177.584 0.205 0.000 1.178 290 A CA 1.693 53.906 52.037 0.292 0.000 0.642 290 A CB -1.139 17.860 19.000 -0.002 0.000 0.816 290 A HN 0.598 nan 8.150 nan 0.000 0.453 291 F N -2.386 117.726 119.950 0.269 0.000 2.811 291 F HA 0.100 4.629 4.527 0.003 0.000 0.301 291 F C 0.762 176.695 175.800 0.221 0.000 1.151 291 F CA -0.175 57.950 58.000 0.209 0.000 1.412 291 F CB -0.281 38.802 39.000 0.139 0.000 1.113 291 F HN 0.316 nan 8.300 nan 0.000 0.579 292 Y N 3.024 123.437 120.300 0.189 0.000 2.781 292 Y HA -0.095 4.458 4.550 0.004 0.000 0.365 292 Y C 1.580 177.432 175.900 -0.079 0.000 1.291 292 Y CA -0.551 57.515 58.100 -0.057 0.000 1.772 292 Y CB -0.698 37.531 38.460 -0.387 0.000 1.361 292 Y HN 0.266 nan 8.280 nan 0.000 0.484 293 Q N 2.028 121.780 119.800 -0.080 0.000 2.268 293 Q HA -0.219 4.124 4.340 0.004 0.000 0.210 293 Q C 1.955 177.739 176.000 -0.360 0.000 0.988 293 Q CA 1.820 57.540 55.803 -0.138 0.000 0.883 293 Q CB -0.036 28.674 28.738 -0.048 0.000 0.911 293 Q HN 0.639 nan 8.270 nan 0.000 0.430 294 S N 0.253 115.426 115.700 -0.879 0.000 2.507 294 S HA -0.055 4.418 4.470 0.004 0.000 0.235 294 S C 1.160 175.447 174.600 -0.522 0.000 0.988 294 S CA 0.321 58.058 58.200 -0.772 0.000 0.944 294 S CB -0.159 62.483 63.200 -0.929 0.000 0.762 294 S HN 0.286 nan 8.310 nan 0.000 0.526 295 F N 2.814 122.507 119.950 -0.428 0.000 2.287 295 F HA -0.100 4.429 4.527 0.004 0.000 0.301 295 F C 1.985 177.746 175.800 -0.065 0.000 1.069 295 F CA 0.313 58.297 58.000 -0.026 0.000 1.372 295 F CB -0.796 38.300 39.000 0.160 0.000 1.056 295 F HN 0.327 nan 8.300 nan 0.000 0.523 296 N N -0.201 118.529 118.700 0.051 0.000 2.467 296 N HA -0.044 4.698 4.740 0.004 0.000 0.184 296 N C 1.968 177.438 175.510 -0.066 0.000 1.106 296 N CA 0.423 53.478 53.050 0.008 0.000 0.892 296 N CB 0.287 38.777 38.487 0.004 0.000 0.969 296 N HN 0.170 nan 8.380 nan 0.000 0.454 297 V N 2.173 122.004 119.914 -0.138 0.000 2.270 297 V HA -0.121 4.001 4.120 0.004 0.000 0.245 297 V C -0.679 175.320 176.094 -0.160 0.000 1.043 297 V CA 1.686 63.894 62.300 -0.152 0.000 1.014 297 V CB -1.298 30.416 31.823 -0.182 0.000 0.645 297 V HN 0.157 nan 8.190 nan 0.000 0.447 298 P HA -0.167 nan 4.420 nan 0.000 0.215 298 P C 1.672 178.903 177.300 -0.114 0.000 1.153 298 P CA 2.137 65.102 63.100 -0.225 0.000 0.853 298 P CB -0.163 31.301 31.700 -0.394 0.000 0.788 299 A N -0.465 122.304 122.820 -0.085 0.000 1.902 299 A HA -0.152 4.170 4.320 0.004 0.000 0.217 299 A C 2.204 179.781 177.584 -0.012 0.000 1.181 299 A CA 1.477 53.497 52.037 -0.028 0.000 0.623 299 A CB -1.665 17.333 19.000 -0.002 0.000 0.818 299 A HN 0.132 nan 8.150 nan 0.000 0.443 300 L N -0.535 120.682 121.223 -0.010 0.000 2.291 300 L HA -0.108 4.235 4.340 0.004 0.000 0.214 300 L C 2.572 179.492 176.870 0.084 0.000 1.120 300 L CA 1.229 56.090 54.840 0.034 0.000 0.799 300 L CB -0.836 41.237 42.059 0.024 0.000 0.925 300 L HN 0.338 nan 8.230 nan 0.000 0.446 301 T N 0.879 115.456 114.554 0.039 0.000 2.685 301 T HA -0.193 4.160 4.350 0.004 0.000 0.268 301 T C 1.655 176.417 174.700 0.104 0.000 1.034 301 T CA 1.644 63.790 62.100 0.076 0.000 1.149 301 T CB -0.184 68.683 68.868 -0.001 0.000 0.860 301 T HN 0.199 nan 8.240 nan 0.000 0.449 302 L N 0.612 121.852 121.223 0.029 0.000 2.513 302 L HA 0.219 4.562 4.340 0.004 0.000 0.222 302 L C 2.475 179.309 176.870 -0.060 0.000 1.096 302 L CA 0.665 55.496 54.840 -0.016 0.000 0.857 302 L CB -0.641 41.411 42.059 -0.013 0.000 1.026 302 L HN 0.288 nan 8.230 nan 0.000 0.469 303 T N -4.137 110.400 114.554 -0.027 0.000 3.060 303 T HA -0.037 4.315 4.350 0.004 0.000 0.249 303 T C 1.810 176.482 174.700 -0.047 0.000 1.079 303 T CA 0.369 62.448 62.100 -0.036 0.000 1.013 303 T CB -0.552 68.316 68.868 0.001 0.000 0.975 303 T HN 0.500 nan 8.240 nan 0.000 0.518 304 H N 1.605 120.671 119.070 -0.007 0.000 2.422 304 H HA -0.009 4.549 4.556 0.004 0.000 0.298 304 H C 1.553 176.882 175.328 0.002 0.000 1.098 304 H CA 1.540 57.584 56.048 -0.006 0.000 1.315 304 H CB -0.310 29.444 29.762 -0.014 0.000 1.382 304 H HN 0.476 nan 8.280 nan 0.000 0.523 305 E N 0.845 120.720 120.200 -0.540 0.000 2.077 305 E HA -0.098 4.255 4.350 0.004 0.000 0.193 305 E C 2.534 179.083 176.600 -0.085 0.000 0.989 305 E CA 0.616 56.855 56.400 -0.268 0.000 0.800 305 E CB 0.050 29.557 29.700 -0.322 0.000 0.746 305 E HN 0.520 nan 8.360 nan 0.000 0.452 306 R N 0.167 120.620 120.500 -0.078 0.000 2.148 306 R HA -0.011 4.331 4.340 0.004 0.000 0.223 306 R C 2.272 178.576 176.300 0.007 0.000 1.088 306 R CA 0.627 56.713 56.100 -0.024 0.000 0.985 306 R CB -0.093 30.199 30.300 -0.014 0.000 0.880 306 R HN 0.174 nan 8.270 nan 0.000 0.451 307 I N 0.279 120.860 120.570 0.017 0.000 2.394 307 I HA -0.240 3.933 4.170 0.004 0.000 0.251 307 I C 2.024 178.172 176.117 0.051 0.000 1.136 307 I CA 1.126 62.449 61.300 0.039 0.000 1.425 307 I CB -0.074 37.957 38.000 0.052 0.000 1.079 307 I HN 0.038 nan 8.210 nan 0.000 0.425 308 S N 0.594 116.329 115.700 0.059 0.000 2.338 308 S HA -0.142 4.330 4.470 0.004 0.000 0.218 308 S C 1.926 176.565 174.600 0.064 0.000 1.032 308 S CA 0.999 59.239 58.200 0.067 0.000 0.999 308 S CB -0.246 63.002 63.200 0.081 0.000 0.905 308 S HN 0.326 nan 8.310 nan 0.000 0.439 309 K N 1.312 121.744 120.400 0.052 0.000 2.189 309 K HA -0.184 4.139 4.320 0.004 0.000 0.207 309 K C 2.207 178.867 176.600 0.100 0.000 1.046 309 K CA 1.329 57.656 56.287 0.067 0.000 0.928 309 K CB -0.322 32.202 32.500 0.039 0.000 0.720 309 K HN 0.378 nan 8.250 nan 0.000 0.458 310 A N 0.991 123.854 122.820 0.071 0.000 1.874 310 A HA -0.110 4.213 4.320 0.004 0.000 0.214 310 A C 2.215 179.873 177.584 0.123 0.000 1.189 310 A CA 1.631 53.715 52.037 0.078 0.000 0.615 310 A CB -0.437 18.585 19.000 0.036 0.000 0.830 310 A HN 0.329 nan 8.150 nan 0.000 0.443 311 S N 0.700 116.455 115.700 0.092 0.000 2.382 311 S HA -0.194 4.278 4.470 0.004 0.000 0.228 311 S C 1.646 176.302 174.600 0.093 0.000 1.027 311 S CA 1.355 59.607 58.200 0.086 0.000 0.991 311 S CB -0.518 62.720 63.200 0.063 0.000 0.823 311 S HN 0.693 nan 8.310 nan 0.000 0.469 312 E N 0.937 121.194 120.200 0.095 0.000 2.000 312 E HA -0.214 4.139 4.350 0.004 0.000 0.199 312 E C 1.833 178.501 176.600 0.113 0.000 1.011 312 E CA 1.504 57.956 56.400 0.087 0.000 0.836 312 E CB -0.568 29.180 29.700 0.080 0.000 0.778 312 E HN 0.618 nan 8.360 nan 0.000 0.462 313 Y N 1.894 122.205 120.300 0.019 0.000 2.215 313 Y HA -0.343 4.210 4.550 0.004 0.000 0.282 313 Y C 1.929 177.841 175.900 0.020 0.000 1.207 313 Y CA 1.688 59.800 58.100 0.019 0.000 1.196 313 Y CB -0.001 38.472 38.460 0.021 0.000 0.969 313 Y HN 0.045 nan 8.280 nan 0.000 0.528 314 N N -0.109 118.729 118.700 0.229 0.000 2.251 314 N HA -0.025 4.717 4.740 0.004 0.000 0.181 314 N C 1.947 177.484 175.510 0.045 0.000 1.019 314 N CA 1.132 54.270 53.050 0.147 0.000 0.862 314 N CB -0.567 38.009 38.487 0.148 0.000 0.992 314 N HN 0.457 nan 8.380 nan 0.000 0.429 315 A N 1.100 123.944 122.820 0.040 0.000 2.032 315 A HA -0.142 4.180 4.320 0.004 0.000 0.221 315 A C 1.386 178.964 177.584 -0.009 0.000 1.165 315 A CA 1.219 53.267 52.037 0.018 0.000 0.645 315 A CB -0.468 18.546 19.000 0.023 0.000 0.807 315 A HN 0.382 nan 8.150 nan 0.000 0.453 316 E N -0.915 119.260 120.200 -0.041 0.000 2.335 316 E HA 0.110 4.462 4.350 0.004 0.000 0.191 316 E C 0.573 177.132 176.600 -0.069 0.000 1.150 316 E CA 0.060 56.419 56.400 -0.067 0.000 1.001 316 E CB 0.006 29.637 29.700 -0.114 0.000 1.127 316 E HN 0.606 nan 8.360 nan 0.000 0.462 317 R N -1.295 119.184 120.500 -0.036 0.000 2.425 317 R HA 0.099 4.441 4.340 0.004 0.000 0.299 317 R C 0.243 176.543 176.300 0.000 0.000 0.830 317 R CA -0.181 55.906 56.100 -0.021 0.000 1.052 317 R CB 0.450 30.739 30.300 -0.019 0.000 1.747 317 R HN -0.071 nan 8.270 nan 0.000 0.472 322 P HA 0.584 nan 4.420 nan 0.000 0.279 322 P C 0.420 177.745 177.300 0.043 0.000 1.276 322 P CA -0.715 62.410 63.100 0.041 0.000 0.801 322 P CB 0.929 32.653 31.700 0.041 0.000 1.127 323 N N -1.794 116.932 118.700 0.043 0.000 2.324 323 N HA 0.266 5.009 4.740 0.004 0.000 0.235 323 N C -0.599 174.935 175.510 0.040 0.000 1.162 323 N CA -0.048 53.027 53.050 0.042 0.000 0.834 323 N CB 0.694 39.206 38.487 0.041 0.000 1.354 323 N HN 0.494 nan 8.380 nan 0.000 0.471 324 A N 0.596 123.442 122.820 0.044 0.000 2.498 324 A HA 0.699 5.021 4.320 0.004 0.000 0.298 324 A C -0.715 176.903 177.584 0.057 0.000 1.075 324 A CA -0.507 51.558 52.037 0.048 0.000 0.714 324 A CB 1.137 20.167 19.000 0.049 0.000 1.299 324 A HN 0.352 nan 8.150 nan 0.000 0.407 325 C N -0.250 119.086 119.300 0.061 0.000 3.285 325 C HA 0.892 5.355 4.460 0.004 0.000 0.320 325 C C -0.724 174.314 174.990 0.080 0.000 1.411 325 C CA -0.898 58.163 59.018 0.073 0.000 1.429 325 C CB 0.294 28.073 27.740 0.064 0.000 1.812 325 C HN 0.795 nan 8.230 nan 0.000 0.454 326 I N 1.732 122.357 120.570 0.092 0.000 2.569 326 I HA 0.544 4.716 4.170 0.004 0.000 0.296 326 I C -0.809 175.345 176.117 0.062 0.000 1.028 326 I CA -0.172 61.176 61.300 0.080 0.000 1.082 326 I CB 1.765 39.823 38.000 0.098 0.000 1.264 326 I HN 0.737 nan 8.210 nan 0.000 0.429 327 N N 6.352 125.085 118.700 0.055 0.000 2.519 327 N HA 0.556 5.299 4.740 0.004 0.000 0.291 327 N C -1.753 173.811 175.510 0.091 0.000 1.107 327 N CA -0.264 52.819 53.050 0.055 0.000 0.904 327 N CB 1.913 40.416 38.487 0.026 0.000 1.500 327 N HN 0.543 nan 8.380 nan 0.000 0.510 328 I N 1.055 121.638 120.570 0.023 0.000 2.647 328 I HA 0.361 4.533 4.170 0.004 0.000 0.295 328 I C -0.277 175.838 176.117 -0.002 0.000 1.078 328 I CA -0.626 60.658 61.300 -0.027 0.000 1.048 328 I CB 2.220 40.113 38.000 -0.177 0.000 1.239 328 I HN 0.281 nan 8.210 nan 0.000 0.421 329 S N 5.717 121.408 115.700 -0.015 0.000 2.561 329 S HA 0.694 5.166 4.470 0.004 0.000 0.303 329 S C -0.701 173.854 174.600 -0.075 0.000 1.110 329 S CA -0.398 57.787 58.200 -0.025 0.000 1.034 329 S CB 1.406 64.610 63.200 0.007 0.000 1.010 329 S HN 0.316 nan 8.310 nan 0.000 0.482 330 I N 2.314 122.833 120.570 -0.084 0.000 2.509 330 I HA 0.516 4.689 4.170 0.004 0.000 0.293 330 I C -0.357 175.629 176.117 -0.217 0.000 1.020 330 I CA -0.068 61.147 61.300 -0.141 0.000 1.088 330 I CB 2.298 40.239 38.000 -0.099 0.000 1.267 330 I HN 0.464 nan 8.210 nan 0.000 0.430 331 S N 4.309 119.886 115.700 -0.205 0.000 2.541 331 S HA 0.442 4.915 4.470 0.004 0.000 0.280 331 S C -1.012 173.452 174.600 -0.227 0.000 1.112 331 S CA -0.704 57.369 58.200 -0.212 0.000 0.925 331 S CB 1.977 65.128 63.200 -0.081 0.000 1.067 331 S HN 0.573 nan 8.310 nan 0.000 0.479 332 Q N 2.409 122.046 119.800 -0.271 0.000 2.368 332 Q HA 0.436 4.778 4.340 0.004 0.000 0.263 332 Q C -0.036 175.916 176.000 -0.080 0.000 1.009 332 Q CA -0.497 55.213 55.803 -0.156 0.000 0.818 332 Q CB 0.920 29.577 28.738 -0.136 0.000 1.239 332 Q HN 0.822 nan 8.270 nan 0.000 0.464 333 S N 1.976 117.644 115.700 -0.053 0.000 2.559 333 S HA -0.059 4.413 4.470 0.004 0.000 0.282 333 S C 1.224 175.809 174.600 -0.026 0.000 1.336 333 S CA 0.291 58.472 58.200 -0.030 0.000 1.037 333 S CB 1.087 64.273 63.200 -0.023 0.000 0.853 333 S HN 0.812 nan 8.310 nan 0.000 0.523 334 S N 0.546 116.238 115.700 -0.013 0.000 2.442 334 S HA -0.121 4.351 4.470 0.004 0.000 0.236 334 S C 0.761 175.359 174.600 -0.004 0.000 1.007 334 S CA 1.049 59.246 58.200 -0.005 0.000 0.965 334 S CB -0.534 62.664 63.200 -0.002 0.000 0.773 334 S HN 0.805 nan 8.310 nan 0.000 0.504 335 D N 1.018 121.407 120.400 -0.017 0.000 2.328 335 D HA 0.263 4.905 4.640 0.004 0.000 0.226 335 D C 1.457 177.730 176.300 -0.046 0.000 1.066 335 D CA 0.766 54.751 54.000 -0.026 0.000 0.861 335 D CB 0.271 41.055 40.800 -0.027 0.000 0.912 335 D HN 0.639 nan 8.370 nan 0.000 0.521 336 G N 1.072 109.851 108.800 -0.036 0.000 2.232 336 G HA2 -0.236 3.727 3.960 0.004 0.000 0.226 336 G HA3 -0.236 3.727 3.960 0.004 0.000 0.226 336 G C 0.291 175.153 174.900 -0.063 0.000 0.996 336 G CA -0.585 44.503 45.100 -0.019 0.000 0.626 336 G HN 0.203 nan 8.290 nan 0.000 0.509 337 N N 1.651 120.242 118.700 -0.181 0.000 2.475 337 N HA 0.329 5.072 4.740 0.004 0.000 0.267 337 N C 0.532 175.957 175.510 -0.142 0.000 1.169 337 N CA 0.375 53.236 53.050 -0.315 0.000 0.947 337 N CB 0.782 38.715 38.487 -0.923 0.000 1.061 337 N HN 0.369 nan 8.380 nan 0.000 0.466 338 I N 2.422 122.969 120.570 -0.039 0.000 2.365 338 I HA 0.204 4.376 4.170 0.004 0.000 0.291 338 I C -0.395 175.819 176.117 0.162 0.000 1.004 338 I CA -0.493 60.837 61.300 0.051 0.000 1.311 338 I CB 0.385 38.463 38.000 0.131 0.000 1.401 338 I HN 0.351 nan 8.210 nan 0.000 0.491 339 Y N 5.026 125.297 120.300 -0.048 0.000 2.425 339 Y HA 0.525 5.077 4.550 0.004 0.000 0.344 339 Y C -0.641 175.149 175.900 -0.184 0.000 0.969 339 Y CA -0.808 57.256 58.100 -0.060 0.000 1.052 339 Y CB 2.028 40.493 38.460 0.007 0.000 1.215 339 Y HN 0.240 nan 8.280 nan 0.000 0.451 340 V N 4.529 124.037 119.914 -0.676 0.000 2.409 340 V HA 0.449 4.572 4.120 0.004 0.000 0.291 340 V C -0.556 175.049 176.094 -0.815 0.000 1.020 340 V CA -0.584 61.296 62.300 -0.699 0.000 0.848 340 V CB 1.760 33.025 31.823 -0.931 0.000 0.990 340 V HN 0.837 nan 8.190 nan 0.000 0.430 341 T N 3.582 117.864 114.554 -0.454 0.000 2.791 341 T HA 0.389 4.741 4.350 0.004 0.000 0.288 341 T C -0.255 174.196 174.700 -0.415 0.000 0.999 341 T CA -0.200 61.646 62.100 -0.423 0.000 0.952 341 T CB 1.300 70.055 68.868 -0.187 0.000 0.938 341 T HN 0.613 nan 8.240 nan 0.000 0.444 342 S N 3.177 118.559 115.700 -0.530 0.000 2.478 342 S HA 0.548 5.020 4.470 0.004 0.000 0.312 342 S C -1.197 173.113 174.600 -0.484 0.000 1.094 342 S CA -0.692 57.279 58.200 -0.382 0.000 1.081 342 S CB 0.234 63.305 63.200 -0.214 0.000 1.007 342 S HN 0.733 nan 8.310 nan 0.000 0.475 343 H N 1.557 120.579 119.070 -0.079 0.000 2.538 343 H HA 0.519 5.077 4.556 0.004 0.000 0.353 343 H C -0.590 174.728 175.328 -0.017 0.000 1.109 343 H CA -0.563 55.459 56.048 -0.044 0.000 1.192 343 H CB 1.937 31.672 29.762 -0.045 0.000 1.555 343 H HN 0.420 nan 8.280 nan 0.000 0.518 344 T N 2.351 116.974 114.554 0.115 0.000 2.930 344 T HA 0.381 4.733 4.350 0.004 0.000 0.313 344 T C 0.554 175.295 174.700 0.070 0.000 1.019 344 T CA -0.938 61.213 62.100 0.085 0.000 1.004 344 T CB 0.872 69.785 68.868 0.074 0.000 0.987 344 T HN 0.809 nan 8.240 nan 0.000 0.456 345 G N 1.584 110.421 108.800 0.061 0.000 2.415 345 G HA2 0.577 4.540 3.960 0.004 0.000 0.269 345 G HA3 0.577 4.540 3.960 0.004 0.000 0.269 345 G C -0.869 174.048 174.900 0.029 0.000 1.209 345 G CA -0.348 44.773 45.100 0.036 0.000 0.835 345 G HN 0.655 nan 8.290 nan 0.000 0.534 346 V N 2.861 122.782 119.914 0.012 0.000 2.817 346 V HA 0.273 4.396 4.120 0.004 0.000 0.303 346 V C -0.044 176.050 176.094 -0.001 0.000 1.151 346 V CA -0.706 61.602 62.300 0.014 0.000 0.929 346 V CB 1.904 33.737 31.823 0.016 0.000 1.030 346 V HN 0.699 nan 8.190 nan 0.000 0.427 347 L N 5.203 126.433 121.223 0.011 0.000 2.380 347 L HA 0.574 4.916 4.340 0.004 0.000 0.273 347 L C -0.335 176.541 176.870 0.010 0.000 1.138 347 L CA 0.128 54.972 54.840 0.007 0.000 0.832 347 L CB 0.887 42.961 42.059 0.025 0.000 1.124 347 L HN 0.580 nan 8.230 nan 0.000 0.454 348 I N 2.642 123.215 120.570 0.004 0.000 2.722 348 I HA 0.361 4.533 4.170 0.004 0.000 0.295 348 I C -0.694 175.462 176.117 0.066 0.000 1.161 348 I CA -0.589 60.726 61.300 0.026 0.000 1.032 348 I CB 2.006 40.014 38.000 0.013 0.000 1.244 348 I HN 0.456 nan 8.210 nan 0.000 0.421 349 M N 5.245 124.871 119.600 0.044 0.000 2.249 349 M HA 0.449 4.931 4.480 0.004 0.000 0.351 349 M C 0.375 176.725 176.300 0.083 0.000 1.180 349 M CA -0.254 55.058 55.300 0.020 0.000 1.127 349 M CB 0.968 33.539 32.600 -0.049 0.000 1.546 349 M HN 0.701 nan 8.290 nan 0.000 0.461 350 A N 4.917 127.750 122.820 0.020 0.000 2.386 350 A HA 0.484 4.806 4.320 0.004 0.000 0.246 350 A C -2.128 175.391 177.584 -0.108 0.000 1.089 350 A CA -0.808 51.131 52.037 -0.163 0.000 0.790 350 A CB -0.949 17.719 19.000 -0.554 0.000 1.042 350 A HN 0.530 nan 8.150 nan 0.000 0.497 351 P HA 0.050 nan 4.420 nan 0.000 0.272 351 P C 0.447 177.696 177.300 -0.085 0.000 1.248 351 P CA -0.048 63.006 63.100 -0.076 0.000 0.799 351 P CB 0.298 31.956 31.700 -0.070 0.000 0.997 352 E N 0.334 120.497 120.200 -0.062 0.000 2.160 352 E HA -0.246 4.106 4.350 0.004 0.000 0.195 352 E C 1.171 177.734 176.600 -0.061 0.000 0.991 352 E CA 1.741 58.109 56.400 -0.053 0.000 0.810 352 E CB -0.472 29.204 29.700 -0.040 0.000 0.742 352 E HN 0.616 nan 8.360 nan 0.000 0.466 353 D N 0.505 120.862 120.400 -0.072 0.000 2.219 353 D HA -0.149 4.494 4.640 0.004 0.000 0.205 353 D C 0.488 176.736 176.300 -0.086 0.000 0.970 353 D CA 0.767 54.724 54.000 -0.073 0.000 0.851 353 D CB -0.061 40.696 40.800 -0.073 0.000 0.943 353 D HN 0.012 nan 8.370 nan 0.000 0.488 354 R N 0.618 121.048 120.500 -0.116 0.000 2.860 354 R HA 0.386 4.729 4.340 0.004 0.000 0.282 354 R C -2.628 173.600 176.300 -0.120 0.000 1.408 354 R CA -1.651 54.371 56.100 -0.130 0.000 1.636 354 R CB 0.983 31.163 30.300 -0.200 0.000 1.187 354 R HN 0.157 nan 8.270 nan 0.000 0.611 355 P HA 0.098 nan 4.420 nan 0.000 0.272 355 P C -0.209 177.053 177.300 -0.064 0.000 1.240 355 P CA -0.274 62.789 63.100 -0.062 0.000 0.791 355 P CB 0.524 32.209 31.700 -0.025 0.000 0.978 356 N N -1.798 116.858 118.700 -0.073 0.000 2.828 356 N HA -0.188 4.554 4.740 0.004 0.000 0.248 356 N C -0.696 174.712 175.510 -0.169 0.000 1.044 356 N CA 1.128 54.127 53.050 -0.084 0.000 0.851 356 N CB -1.592 36.931 38.487 0.060 0.000 1.136 356 N HN 0.595 nan 8.380 nan 0.000 0.572 357 E N 0.088 120.182 120.200 -0.176 0.000 2.151 357 E HA 0.413 4.766 4.350 0.004 0.000 0.275 357 E C 0.054 176.595 176.600 -0.100 0.000 0.936 357 E CA -0.353 55.969 56.400 -0.130 0.000 0.777 357 E CB 1.611 31.230 29.700 -0.136 0.000 1.108 357 E HN 0.190 nan 8.360 nan 0.000 0.401 358 M N 3.024 122.602 119.600 -0.038 0.000 2.243 358 M HA 0.608 5.090 4.480 0.004 0.000 0.324 358 M C -0.603 175.787 176.300 0.150 0.000 1.031 358 M CA -0.249 55.067 55.300 0.026 0.000 0.949 358 M CB 1.108 33.654 32.600 -0.090 0.000 1.615 358 M HN 0.654 nan 8.290 nan 0.000 0.430 359 G N 3.892 112.778 108.800 0.144 0.000 3.257 359 G HA2 0.682 4.645 3.960 0.004 0.000 0.205 359 G HA3 0.682 4.645 3.960 0.004 0.000 0.205 359 G C -1.742 173.035 174.900 -0.206 0.000 1.234 359 G CA -0.804 44.204 45.100 -0.153 0.000 0.918 359 G HN 0.698 nan 8.290 nan 0.000 0.602 360 M N 0.883 120.286 119.600 -0.328 0.000 2.204 360 M HA 0.560 5.042 4.480 0.004 0.000 0.293 360 M C -1.636 174.541 176.300 -0.205 0.000 0.994 360 M CA -0.811 54.381 55.300 -0.180 0.000 0.925 360 M CB 1.876 34.423 32.600 -0.087 0.000 1.577 360 M HN 0.442 nan 8.290 nan 0.000 0.439 361 L N 4.745 125.892 121.223 -0.126 0.000 2.380 361 L HA 0.471 4.813 4.340 0.004 0.000 0.273 361 L C -0.810 176.027 176.870 -0.055 0.000 1.138 361 L CA 1.037 55.823 54.840 -0.089 0.000 0.832 361 L CB 1.310 43.344 42.059 -0.042 0.000 1.124 361 L HN 0.753 nan 8.230 nan 0.000 0.454 362 T N 4.563 119.085 114.554 -0.053 0.000 2.864 362 T HA 0.434 4.787 4.350 0.004 0.000 0.299 362 T C -0.669 174.044 174.700 0.022 0.000 1.011 362 T CA -0.635 61.459 62.100 -0.009 0.000 0.975 362 T CB 0.348 69.197 68.868 -0.032 0.000 0.962 362 T HN 0.514 nan 8.240 nan 0.000 0.448 363 N N 2.857 121.586 118.700 0.048 0.000 2.438 363 N HA 0.366 5.109 4.740 0.004 0.000 0.282 363 N C -0.251 175.269 175.510 0.017 0.000 1.037 363 N CA -0.540 52.533 53.050 0.038 0.000 0.942 363 N CB 1.642 40.156 38.487 0.045 0.000 1.136 363 N HN 0.417 nan 8.380 nan 0.000 0.481 364 R N 0.622 121.101 120.500 -0.036 0.000 2.460 364 R HA 0.503 4.845 4.340 0.004 0.000 0.303 364 R C -0.879 175.290 176.300 -0.218 0.000 0.968 364 R CA -0.380 55.593 56.100 -0.212 0.000 0.889 364 R CB 1.015 31.210 30.300 -0.175 0.000 1.123 364 R HN 0.476 nan 8.270 nan 0.000 0.455 365 T N 1.617 115.948 114.554 -0.370 0.000 2.841 365 T HA 0.398 4.751 4.350 0.004 0.000 0.285 365 T C -1.040 173.346 174.700 -0.523 0.000 0.991 365 T CA -0.732 61.075 62.100 -0.489 0.000 0.966 365 T CB 1.690 70.151 68.868 -0.680 0.000 0.962 365 T HN 0.477 nan 8.240 nan 0.000 0.438 366 S N 2.663 118.085 115.700 -0.464 0.000 2.538 366 S HA 0.851 5.324 4.470 0.004 0.000 0.288 366 S C -1.334 173.007 174.600 -0.432 0.000 1.108 366 S CA -1.073 56.812 58.200 -0.526 0.000 0.971 366 S CB 1.061 64.076 63.200 -0.308 0.000 1.041 366 S HN 0.863 nan 8.310 nan 0.000 0.483 367 Y N -1.071 118.751 120.300 -0.796 0.000 2.573 367 Y HA 0.565 5.117 4.550 0.004 0.000 0.328 367 Y C -0.987 174.610 175.900 -0.505 0.000 1.170 367 Y CA -1.144 56.653 58.100 -0.505 0.000 1.078 367 Y CB 0.607 38.904 38.460 -0.271 0.000 1.341 367 Y HN 0.658 nan 8.280 nan 0.000 0.459 368 E N 1.752 122.024 120.200 0.120 0.000 2.331 368 E HA 0.538 4.890 4.350 0.004 0.000 0.272 368 E C -1.399 175.350 176.600 0.249 0.000 1.036 368 E CA -0.807 55.765 56.400 0.287 0.000 0.864 368 E CB 1.423 31.378 29.700 0.426 0.000 1.035 368 E HN 0.621 nan 8.360 nan 0.000 0.408 369 V N 6.584 126.616 119.914 0.198 0.000 2.259 369 V HA 0.244 4.367 4.120 0.004 0.000 0.267 369 V C -2.223 173.940 176.094 0.116 0.000 1.051 369 V CA -1.805 60.603 62.300 0.179 0.000 0.830 369 V CB 0.606 32.540 31.823 0.185 0.000 1.080 369 V HN 0.704 nan 8.190 nan 0.000 0.467 370 P HA 0.043 nan 4.420 nan 0.000 0.263 370 P C 0.131 177.447 177.300 0.028 0.000 1.195 370 P CA 0.122 63.253 63.100 0.052 0.000 0.762 370 P CB 0.327 32.059 31.700 0.054 0.000 0.799 371 Q N 2.206 122.007 119.800 0.001 0.000 2.320 371 Q HA 0.136 4.478 4.340 0.004 0.000 0.311 371 Q C 1.154 177.143 176.000 -0.017 0.000 1.083 371 Q CA 1.572 57.362 55.803 -0.021 0.000 1.001 371 Q CB -0.320 28.388 28.738 -0.049 0.000 1.074 371 Q HN 0.899 nan 8.270 nan 0.000 0.379 372 G N 1.730 110.517 108.800 -0.021 0.000 2.141 372 G HA2 -0.183 3.779 3.960 0.004 0.000 0.164 372 G HA3 -0.183 3.779 3.960 0.004 0.000 0.164 372 G C -0.354 174.540 174.900 -0.009 0.000 1.009 372 G CA -0.262 44.828 45.100 -0.017 0.000 0.677 372 G HN 0.480 nan 8.290 nan 0.000 0.508 373 V N 1.598 121.510 119.914 -0.004 0.000 2.325 373 V HA 0.404 4.527 4.120 0.004 0.000 0.280 373 V C 0.580 176.666 176.094 -0.013 0.000 1.016 373 V CA -1.025 61.272 62.300 -0.005 0.000 0.818 373 V CB 1.247 33.073 31.823 0.006 0.000 1.019 373 V HN 0.330 nan 8.190 nan 0.000 0.434 374 K N 1.685 122.072 120.400 -0.022 0.000 2.138 374 K HA 0.297 4.620 4.320 0.004 0.000 0.251 374 K C 0.221 176.805 176.600 -0.026 0.000 1.015 374 K CA -0.501 55.770 56.287 -0.026 0.000 0.917 374 K CB 1.017 33.495 32.500 -0.037 0.000 1.021 374 K HN 0.635 nan 8.250 nan 0.000 0.485 375 C N 3.982 123.277 119.300 -0.009 0.000 2.485 375 C HA 0.283 4.746 4.460 0.004 0.000 0.408 375 C C -0.369 174.658 174.990 0.061 0.000 1.034 375 C CA -0.184 58.843 59.018 0.014 0.000 1.267 375 C CB -2.313 25.479 27.740 0.086 0.000 1.703 375 C HN 0.430 nan 8.230 nan 0.000 0.530 376 I N 6.761 127.330 120.570 -0.002 0.000 2.590 376 I HA 0.151 4.323 4.170 0.004 0.000 0.283 376 I C 0.737 176.844 176.117 -0.018 0.000 1.154 376 I CA -0.568 60.749 61.300 0.029 0.000 1.067 376 I CB 1.393 39.400 38.000 0.012 0.000 1.243 376 I HN 0.337 nan 8.210 nan 0.000 0.451 377 I N 4.650 125.217 120.570 -0.005 0.000 2.151 377 I HA -0.401 3.772 4.170 0.004 0.000 0.236 377 I C 2.288 178.424 176.117 0.031 0.000 1.000 377 I CA 2.493 63.786 61.300 -0.011 0.000 1.285 377 I CB -0.205 37.812 38.000 0.029 0.000 0.994 377 I HN 0.722 nan 8.210 nan 0.000 0.396 378 D N -0.151 120.269 120.400 0.033 0.000 2.357 378 D HA -0.249 4.393 4.640 0.004 0.000 0.216 378 D C 1.756 178.073 176.300 0.029 0.000 0.973 378 D CA 1.368 55.389 54.000 0.034 0.000 0.912 378 D CB -0.374 40.441 40.800 0.025 0.000 0.900 378 D HN 0.634 nan 8.370 nan 0.000 0.501 379 E N -0.015 120.192 120.200 0.013 0.000 2.065 379 E HA 0.046 4.399 4.350 0.004 0.000 0.191 379 E C 2.372 178.972 176.600 0.001 0.000 0.960 379 E CA 0.001 56.403 56.400 0.003 0.000 0.824 379 E CB 0.051 29.744 29.700 -0.011 0.000 0.793 379 E HN 0.025 nan 8.360 nan 0.000 0.459 380 M N 0.368 119.940 119.600 -0.047 0.000 2.192 380 M HA -0.230 4.252 4.480 0.004 0.000 0.256 380 M C 2.201 178.570 176.300 0.114 0.000 1.076 380 M CA 1.107 56.349 55.300 -0.096 0.000 1.075 380 M CB -0.247 32.080 32.600 -0.455 0.000 1.368 380 M HN 0.100 nan 8.290 nan 0.000 0.406 381 V N 0.011 120.031 119.914 0.176 0.000 2.358 381 V HA -0.227 3.896 4.120 0.004 0.000 0.246 381 V C 2.394 178.552 176.094 0.106 0.000 1.047 381 V CA 2.262 64.681 62.300 0.198 0.000 1.035 381 V CB -0.510 31.389 31.823 0.126 0.000 0.658 381 V HN 0.632 nan 8.190 nan 0.000 0.452 382 S N -0.465 115.276 115.700 0.068 0.000 2.528 382 S HA 0.208 4.681 4.470 0.004 0.000 0.219 382 S C 1.763 176.389 174.600 0.043 0.000 0.985 382 S CA 0.700 58.927 58.200 0.045 0.000 0.914 382 S CB 0.332 63.550 63.200 0.031 0.000 0.776 382 S HN 0.490 nan 8.310 nan 0.000 0.526 383 A N 1.712 124.559 122.820 0.045 0.000 1.924 383 A HA 0.478 4.801 4.320 0.004 0.000 0.211 383 A C 0.940 178.553 177.584 0.050 0.000 1.198 383 A CA 0.059 52.121 52.037 0.041 0.000 0.657 383 A CB -0.348 18.669 19.000 0.028 0.000 0.852 383 A HN 0.489 nan 8.150 nan 0.000 0.454 384 L N 0.664 121.919 121.223 0.052 0.000 2.371 384 L HA 0.269 4.612 4.340 0.004 0.000 0.272 384 L C -0.200 176.680 176.870 0.017 0.000 1.124 384 L CA -0.008 54.844 54.840 0.020 0.000 0.816 384 L CB 0.722 42.748 42.059 -0.054 0.000 1.129 384 L HN 0.397 nan 8.230 nan 0.000 0.448 385 Q N 3.187 122.988 119.800 0.001 0.000 2.965 385 Q HA 0.303 4.646 4.340 0.004 0.000 0.288 385 Q C -2.344 173.626 176.000 -0.049 0.000 0.974 385 Q CA -1.803 54.000 55.803 0.001 0.000 0.849 385 Q CB 1.237 29.994 28.738 0.031 0.000 1.280 385 Q HN 0.407 nan 8.270 nan 0.000 0.441 386 P HA -0.033 nan 4.420 nan 0.000 0.267 386 P C -0.634 176.385 177.300 -0.468 0.000 1.200 386 P CA 0.113 62.991 63.100 -0.370 0.000 0.772 386 P CB 0.600 31.956 31.700 -0.573 0.000 0.855 387 R N 2.289 122.474 120.500 -0.525 0.000 2.599 387 R HA 0.459 4.802 4.340 0.004 0.000 0.295 387 R C -1.408 174.586 176.300 -0.510 0.000 0.963 387 R CA -0.679 55.197 56.100 -0.374 0.000 0.883 387 R CB 0.870 31.079 30.300 -0.152 0.000 1.171 387 R HN 0.374 nan 8.270 nan 0.000 0.450 388 Y N 1.967 122.230 120.300 -0.062 0.000 2.341 388 Y HA 0.695 5.247 4.550 0.004 0.000 0.338 388 Y C -0.035 175.820 175.900 -0.075 0.000 0.965 388 Y CA -0.612 57.442 58.100 -0.077 0.000 1.108 388 Y CB 2.422 40.857 38.460 -0.040 0.000 1.180 388 Y HN 0.769 nan 8.280 nan 0.000 0.458 389 A N 1.776 124.621 122.820 0.041 0.000 2.539 389 A HA 0.986 5.309 4.320 0.004 0.000 0.296 389 A C -1.341 176.243 177.584 -0.001 0.000 1.073 389 A CA -0.432 51.605 52.037 -0.001 0.000 0.700 389 A CB 1.352 20.327 19.000 -0.042 0.000 1.296 389 A HN 0.879 nan 8.150 nan 0.000 0.405 390 A N 0.277 123.086 122.820 -0.018 0.000 2.485 390 A HA 0.985 5.308 4.320 0.004 0.000 0.292 390 A C -0.167 177.375 177.584 -0.070 0.000 1.147 390 A CA 0.045 52.065 52.037 -0.029 0.000 0.750 390 A CB 1.403 20.391 19.000 -0.020 0.000 1.331 390 A HN 2.399 nan 8.150 nan 0.000 0.419 391 S N -0.296 115.340 115.700 -0.106 0.000 2.541 391 S HA 0.672 5.145 4.470 0.004 0.000 0.271 391 S C -1.346 173.136 174.600 -0.195 0.000 1.133 391 S CA -0.682 57.397 58.200 -0.202 0.000 0.876 391 S CB 1.561 64.537 63.200 -0.374 0.000 1.105 391 S HN 0.651 nan 8.310 nan 0.000 0.470 392 E N 1.192 121.277 120.200 -0.192 0.000 2.151 392 E HA 0.530 4.883 4.350 0.004 0.000 0.275 392 E C -0.969 175.452 176.600 -0.299 0.000 0.936 392 E CA -0.694 55.566 56.400 -0.233 0.000 0.777 392 E CB 1.970 31.619 29.700 -0.086 0.000 1.108 392 E HN 0.639 nan 8.360 nan 0.000 0.401 393 T N 2.697 117.014 114.554 -0.396 0.000 2.797 393 T HA 0.451 4.804 4.350 0.004 0.000 0.279 393 T C -1.067 173.352 174.700 -0.469 0.000 0.991 393 T CA -0.502 61.457 62.100 -0.236 0.000 0.979 393 T CB 0.386 69.243 68.868 -0.018 0.000 0.943 393 T HN 0.248 nan 8.240 nan 0.000 0.444 394 Y N 0.768 121.111 120.300 0.072 0.000 2.602 394 Y HA 0.600 5.153 4.550 0.004 0.000 0.342 394 Y C -0.092 175.845 175.900 0.062 0.000 1.029 394 Y CA -1.441 56.687 58.100 0.046 0.000 1.080 394 Y CB 1.226 39.694 38.460 0.014 0.000 1.284 394 Y HN 0.401 nan 8.280 nan 0.000 0.485 395 L N 2.743 124.096 121.223 0.216 0.000 2.326 395 L HA 0.359 4.702 4.340 0.004 0.000 0.278 395 L C 0.065 177.000 176.870 0.109 0.000 1.092 395 L CA -0.788 54.132 54.840 0.133 0.000 0.810 395 L CB 0.851 42.966 42.059 0.094 0.000 1.153 395 L HN 0.612 nan 8.230 nan 0.000 0.439 396 Q N 3.227 123.081 119.800 0.091 0.000 2.317 396 Q HA 0.523 4.865 4.340 0.004 0.000 0.229 396 Q C -0.908 175.119 176.000 0.045 0.000 0.984 396 Q CA -0.723 55.118 55.803 0.064 0.000 0.911 396 Q CB 1.459 30.238 28.738 0.069 0.000 1.217 396 Q HN 0.772 nan 8.270 nan 0.000 0.501 397 N N 0.000 118.718 118.700 0.030 0.000 1.763 397 N HA 0.000 4.743 4.740 0.004 0.000 0.220 397 N CA 0.000 53.063 53.050 0.022 0.000 0.885 397 N CB 0.000 38.501 38.487 0.023 0.000 1.341 397 N HN 0.000 nan 8.380 nan 0.000 0.667