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 2rhs_1_C DATA FIRST_RESID 81 DATA SEQUENCE ELMEKLNQQL AEETIDVTLP SRQISIGSKH PLTRTVEEIE DLFLGLGYEI DATA SEQUENCE VDGYEVEQDY YNFEALNLPK SHPARDMQDS FYITDEILMR THTSPVQART DATA SEQUENCE MEKRNGQGPV KIICPGKVYR RDSDDATHSH QFTQIEGLVV DKNIKMSDLK DATA SEQUENCE GTLELVAKKL FGADREIRLR PSYFPFTEPS VEVDVSCFKC KGKGCNVCKH DATA SEQUENCE TGWIEILGAG MVHPNVLEMA GFDSNEYSGF AFGMGPDRIA MLKYGIEDIR DATA SEQUENCE YFYTNDVRFL EQFKAVEDRG E 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 81 E HA 0.000 nan 4.350 nan 0.000 0.291 81 E C 0.000 176.600 176.600 -0.001 0.000 1.382 81 E CA 0.000 56.400 56.400 -0.001 0.000 0.976 81 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 82 L N -0.333 120.889 121.223 -0.001 0.000 2.641 82 L HA 0.390 4.730 4.340 -0.000 0.000 0.207 82 L C 1.647 178.517 176.870 -0.001 0.000 1.049 82 L CA 0.648 55.488 54.840 -0.001 0.000 0.866 82 L CB 0.065 42.124 42.059 -0.001 0.000 1.264 82 L HN 0.104 nan 8.230 nan 0.000 0.483 83 M N 0.050 119.649 119.600 -0.001 0.000 2.279 83 M HA -0.203 4.277 4.480 -0.000 0.000 0.264 83 M C 1.999 178.298 176.300 -0.001 0.000 1.062 83 M CA 1.555 56.855 55.300 -0.001 0.000 1.099 83 M CB -0.600 32.000 32.600 -0.001 0.000 1.394 83 M HN 0.441 nan 8.290 nan 0.000 0.426 84 E N 0.322 120.521 120.200 -0.001 0.000 2.107 84 E HA -0.186 4.164 4.350 -0.000 0.000 0.191 84 E C 1.675 178.275 176.600 -0.001 0.000 0.982 84 E CA 1.061 57.461 56.400 -0.001 0.000 0.809 84 E CB 0.187 29.887 29.700 -0.001 0.000 0.756 84 E HN 0.421 nan 8.360 nan 0.000 0.459 85 K N 0.547 120.947 120.400 -0.001 0.000 2.167 85 K HA -0.047 4.273 4.320 -0.000 0.000 0.203 85 K C 2.089 178.689 176.600 -0.001 0.000 1.052 85 K CA 0.513 56.799 56.287 -0.001 0.000 0.956 85 K CB -0.111 32.388 32.500 -0.001 0.000 0.735 85 K HN 0.112 nan 8.250 nan 0.000 0.451 86 L N 2.120 123.343 121.223 -0.001 0.000 1.989 86 L HA -0.196 4.144 4.340 -0.000 0.000 0.211 86 L C 1.389 178.258 176.870 -0.001 0.000 1.071 86 L CA 1.935 56.774 54.840 -0.001 0.000 0.749 86 L CB -1.178 40.881 42.059 -0.001 0.000 0.890 86 L HN 0.247 nan 8.230 nan 0.000 0.431 87 N N -0.139 118.560 118.700 -0.001 0.000 2.205 87 N HA -0.226 4.514 4.740 -0.000 0.000 0.186 87 N C 1.832 177.341 175.510 -0.001 0.000 1.015 87 N CA 1.465 54.514 53.050 -0.001 0.000 0.862 87 N CB -0.025 38.461 38.487 -0.001 0.000 0.986 87 N HN 0.582 nan 8.380 nan 0.000 0.429 88 Q N 0.743 120.542 119.800 -0.001 0.000 2.083 88 Q HA -0.033 4.307 4.340 -0.000 0.000 0.198 88 Q C 2.093 178.092 176.000 -0.001 0.000 0.969 88 Q CA 0.892 56.695 55.803 -0.001 0.000 0.838 88 Q CB 0.058 28.795 28.738 -0.001 0.000 0.900 88 Q HN 0.388 nan 8.270 nan 0.000 0.436 89 Q N 0.008 119.807 119.800 -0.001 0.000 1.998 89 Q HA -0.240 4.100 4.340 -0.000 0.000 0.209 89 Q C 2.006 178.005 176.000 -0.001 0.000 1.002 89 Q CA 1.281 57.084 55.803 -0.001 0.000 0.858 89 Q CB -0.263 28.475 28.738 -0.001 0.000 0.932 89 Q HN 0.268 nan 8.270 nan 0.000 0.416 90 L N 0.324 121.546 121.223 -0.001 0.000 2.021 90 L HA -0.248 4.092 4.340 -0.000 0.000 0.215 90 L C 2.318 179.188 176.870 -0.001 0.000 1.074 90 L CA 2.273 57.112 54.840 -0.001 0.000 0.760 90 L CB -1.372 40.686 42.059 -0.001 0.000 0.889 90 L HN 0.248 nan 8.230 nan 0.000 0.433 91 A N -1.913 120.906 122.820 -0.001 0.000 2.014 91 A HA -0.130 4.190 4.320 -0.000 0.000 0.218 91 A C 2.188 179.771 177.584 -0.001 0.000 1.163 91 A CA 1.270 53.306 52.037 -0.001 0.000 0.652 91 A CB -0.277 18.722 19.000 -0.001 0.000 0.808 91 A HN 0.517 nan 8.150 nan 0.000 0.449 92 E N -0.975 119.224 120.200 -0.001 0.000 2.431 92 E HA 0.031 4.381 4.350 -0.000 0.000 0.200 92 E C 0.598 177.197 176.600 -0.001 0.000 0.995 92 E CA 0.142 56.542 56.400 -0.001 0.000 0.915 92 E CB 0.276 29.976 29.700 -0.001 0.000 0.930 92 E HN 0.659 nan 8.360 nan 0.000 0.496 93 E N 0.541 120.740 120.200 -0.001 0.000 2.558 93 E HA 0.095 4.445 4.350 -0.000 0.000 0.205 93 E C -0.557 176.042 176.600 -0.002 0.000 1.006 93 E CA -0.062 56.337 56.400 -0.002 0.000 0.961 93 E CB 1.070 30.769 29.700 -0.001 0.000 1.044 93 E HN -0.069 nan 8.360 nan 0.000 0.465 94 T N 2.784 117.337 114.554 -0.002 0.000 2.853 94 T HA 0.190 4.540 4.350 -0.000 0.000 0.298 94 T C 0.422 175.121 174.700 -0.002 0.000 0.978 94 T CA 0.253 62.352 62.100 -0.002 0.000 1.152 94 T CB 0.115 68.982 68.868 -0.002 0.000 0.914 94 T HN 0.214 nan 8.240 nan 0.000 0.539 95 I N 0.010 120.579 120.570 -0.002 0.000 2.846 95 I HA 0.632 4.802 4.170 -0.000 0.000 0.307 95 I C -0.531 175.584 176.117 -0.003 0.000 1.053 95 I CA -1.275 60.024 61.300 -0.002 0.000 1.050 95 I CB 2.010 40.009 38.000 -0.003 0.000 1.239 95 I HN 0.251 nan 8.210 nan 0.000 0.439 96 D N 4.092 124.490 120.400 -0.003 0.000 2.352 96 D HA 0.149 4.789 4.640 -0.000 0.000 0.245 96 D C 1.000 177.298 176.300 -0.004 0.000 1.224 96 D CA -0.427 53.571 54.000 -0.003 0.000 0.879 96 D CB 1.449 42.247 40.800 -0.003 0.000 1.057 96 D HN 0.529 nan 8.370 nan 0.000 0.491 97 V N 1.905 121.817 119.914 -0.004 0.000 3.510 97 V HA -0.018 4.102 4.120 -0.000 0.000 0.270 97 V C 1.670 177.762 176.094 -0.004 0.000 1.201 97 V CA 1.339 63.637 62.300 -0.004 0.000 1.166 97 V CB -1.084 30.737 31.823 -0.004 0.000 0.825 97 V HN 0.628 nan 8.190 nan 0.000 0.484 98 T N -1.895 112.656 114.554 -0.005 0.000 3.081 98 T HA 0.262 4.612 4.350 -0.000 0.000 0.255 98 T C 0.736 175.432 174.700 -0.005 0.000 1.113 98 T CA -0.037 62.060 62.100 -0.005 0.000 1.082 98 T CB -0.492 68.373 68.868 -0.005 0.000 0.939 98 T HN 0.445 nan 8.240 nan 0.000 0.506 99 L N 1.990 123.210 121.223 -0.005 0.000 2.483 99 L HA 0.257 4.597 4.340 -0.000 0.000 0.275 99 L C -1.873 174.994 176.870 -0.006 0.000 1.220 99 L CA -1.856 52.981 54.840 -0.005 0.000 0.833 99 L CB -0.224 41.833 42.059 -0.004 0.000 1.102 99 L HN 0.065 nan 8.230 nan 0.000 0.490 100 P HA -0.015 nan 4.420 nan 0.000 0.261 100 P C -0.612 176.684 177.300 -0.006 0.000 1.183 100 P CA -0.039 63.057 63.100 -0.007 0.000 0.761 100 P CB 0.403 32.099 31.700 -0.007 0.000 0.785 101 S N 3.348 119.044 115.700 -0.007 0.000 2.600 101 S HA 0.242 4.712 4.470 -0.000 0.000 0.265 101 S C 0.293 174.889 174.600 -0.006 0.000 1.325 101 S CA -0.821 57.375 58.200 -0.007 0.000 1.002 101 S CB 0.776 63.971 63.200 -0.007 0.000 0.921 101 S HN 0.368 nan 8.310 nan 0.000 0.554 102 R N 1.816 122.313 120.500 -0.006 0.000 2.210 102 R HA 0.166 4.506 4.340 -0.000 0.000 0.338 102 R C -0.046 176.251 176.300 -0.006 0.000 1.062 102 R CA -0.153 55.944 56.100 -0.005 0.000 0.902 102 R CB 0.263 30.561 30.300 -0.004 0.000 1.050 102 R HN 0.942 nan 8.270 nan 0.000 0.461 103 Q N 4.769 124.565 119.800 -0.007 0.000 2.327 103 Q HA 0.194 4.534 4.340 -0.000 0.000 0.254 103 Q C -0.715 175.281 176.000 -0.007 0.000 0.952 103 Q CA -0.030 55.769 55.803 -0.008 0.000 0.884 103 Q CB 0.792 29.524 28.738 -0.009 0.000 1.224 103 Q HN 0.644 nan 8.270 nan 0.000 0.422 104 I N 4.037 124.603 120.570 -0.007 0.000 2.502 104 I HA 0.166 4.336 4.170 -0.000 0.000 0.276 104 I C -0.194 175.919 176.117 -0.007 0.000 1.057 104 I CA -0.761 60.536 61.300 -0.006 0.000 1.163 104 I CB 1.228 39.225 38.000 -0.005 0.000 1.288 104 I HN 0.640 nan 8.210 nan 0.000 0.479 105 S N 6.500 122.196 115.700 -0.006 0.000 2.549 105 S HA 0.516 4.986 4.470 -0.000 0.000 0.279 105 S C -0.287 174.309 174.600 -0.007 0.000 1.321 105 S CA -0.471 57.724 58.200 -0.008 0.000 1.054 105 S CB 1.113 64.308 63.200 -0.007 0.000 0.899 105 S HN 0.444 nan 8.310 nan 0.000 0.497 106 I N 2.618 123.182 120.570 -0.010 0.000 2.359 106 I HA 0.464 4.634 4.170 -0.000 0.000 0.294 106 I C 1.139 177.251 176.117 -0.008 0.000 0.987 106 I CA -0.695 60.600 61.300 -0.008 0.000 1.225 106 I CB 1.403 39.395 38.000 -0.012 0.000 1.366 106 I HN 0.876 nan 8.210 nan 0.000 0.466 107 G N 3.434 112.233 108.800 -0.001 0.000 2.528 107 G HA2 0.378 4.338 3.960 -0.000 0.000 0.289 107 G HA3 0.378 4.338 3.960 -0.000 0.000 0.289 107 G C -0.578 174.323 174.900 0.002 0.000 1.192 107 G CA -0.270 44.831 45.100 0.003 0.000 0.921 107 G HN 0.514 nan 8.290 nan 0.000 0.512 108 S N -1.085 114.618 115.700 0.005 0.000 2.617 108 S HA 0.381 4.850 4.470 -0.000 0.000 0.283 108 S C 0.178 174.790 174.600 0.020 0.000 1.189 108 S CA -0.597 57.607 58.200 0.007 0.000 1.036 108 S CB 1.060 64.260 63.200 -0.001 0.000 1.014 108 S HN 0.474 nan 8.310 nan 0.000 0.522 109 K N 2.006 122.417 120.400 0.019 0.000 2.276 109 K HA 0.108 4.428 4.320 -0.000 0.000 0.283 109 K C -0.099 176.505 176.600 0.005 0.000 1.044 109 K CA -0.444 55.857 56.287 0.023 0.000 0.944 109 K CB 0.321 32.828 32.500 0.012 0.000 1.012 109 K HN 0.642 nan 8.250 nan 0.000 0.472 110 H N 5.797 124.829 119.070 -0.063 0.000 3.034 110 H HA -0.011 4.545 4.556 -0.000 0.000 0.324 110 H C -1.702 173.489 175.328 -0.228 0.000 1.015 110 H CA -1.238 54.741 56.048 -0.114 0.000 1.429 110 H CB 1.267 30.990 29.762 -0.064 0.000 1.429 110 H HN 0.529 nan 8.280 nan 0.000 0.585 111 P HA -0.170 nan 4.420 nan 0.000 0.218 111 P C 1.712 178.891 177.300 -0.202 0.000 1.146 111 P CA 1.011 63.803 63.100 -0.512 0.000 0.813 111 P CB 0.353 31.445 31.700 -1.013 0.000 0.778 112 L N -1.284 119.897 121.223 -0.071 0.000 2.131 112 L HA -0.060 4.280 4.340 -0.000 0.000 0.206 112 L C 2.521 179.320 176.870 -0.118 0.000 1.087 112 L CA 1.529 56.253 54.840 -0.193 0.000 0.767 112 L CB -1.420 40.441 42.059 -0.331 0.000 0.917 112 L HN 0.003 nan 8.230 nan 0.000 0.441 113 T N -0.310 114.205 114.554 -0.065 0.000 2.708 113 T HA -0.167 4.183 4.350 -0.000 0.000 0.266 113 T C 1.968 176.642 174.700 -0.042 0.000 1.037 113 T CA 1.240 63.309 62.100 -0.051 0.000 1.146 113 T CB -0.149 68.706 68.868 -0.021 0.000 0.865 113 T HN 0.264 nan 8.240 nan 0.000 0.435 114 R N 0.843 121.319 120.500 -0.041 0.000 2.113 114 R HA -0.123 4.217 4.340 -0.000 0.000 0.244 114 R C 2.688 178.962 176.300 -0.042 0.000 1.142 114 R CA 2.008 58.087 56.100 -0.034 0.000 0.953 114 R CB -0.994 29.291 30.300 -0.026 0.000 0.860 114 R HN 0.333 nan 8.270 nan 0.000 0.438 115 T N 0.354 114.873 114.554 -0.059 0.000 2.812 115 T HA -0.057 4.293 4.350 -0.000 0.000 0.264 115 T C 2.017 176.684 174.700 -0.055 0.000 1.042 115 T CA 1.180 63.236 62.100 -0.073 0.000 1.140 115 T CB -0.164 68.652 68.868 -0.087 0.000 0.870 115 T HN -0.011 nan 8.240 nan 0.000 0.445 116 V N 1.644 121.528 119.914 -0.050 0.000 2.343 116 V HA -0.185 3.935 4.120 -0.000 0.000 0.247 116 V C 2.518 178.602 176.094 -0.016 0.000 1.051 116 V CA 1.706 63.987 62.300 -0.032 0.000 1.036 116 V CB -0.562 31.233 31.823 -0.048 0.000 0.654 116 V HN 0.543 nan 8.190 nan 0.000 0.451 117 E N 0.052 120.239 120.200 -0.023 0.000 2.077 117 E HA -0.255 4.095 4.350 -0.000 0.000 0.193 117 E C 2.253 178.845 176.600 -0.013 0.000 0.989 117 E CA 1.412 57.803 56.400 -0.014 0.000 0.800 117 E CB -0.177 29.514 29.700 -0.016 0.000 0.746 117 E HN 0.838 nan 8.360 nan 0.000 0.452 118 E N 0.871 121.053 120.200 -0.030 0.000 2.204 118 E HA -0.193 4.157 4.350 -0.000 0.000 0.195 118 E C 1.921 178.499 176.600 -0.037 0.000 0.990 118 E CA 0.815 57.188 56.400 -0.045 0.000 0.821 118 E CB -0.009 29.647 29.700 -0.073 0.000 0.750 118 E HN 0.176 nan 8.360 nan 0.000 0.477 119 I N 2.044 122.618 120.570 0.006 0.000 2.406 119 I HA -0.137 4.033 4.170 -0.000 0.000 0.249 119 I C 2.186 178.419 176.117 0.193 0.000 1.122 119 I CA 1.065 62.423 61.300 0.097 0.000 1.431 119 I CB -0.960 37.132 38.000 0.153 0.000 1.087 119 I HN 0.198 nan 8.210 nan 0.000 0.424 120 E N 0.722 120.991 120.200 0.114 0.000 2.051 120 E HA -0.233 4.117 4.350 -0.000 0.000 0.192 120 E C 1.668 178.316 176.600 0.081 0.000 0.991 120 E CA 1.345 57.812 56.400 0.112 0.000 0.799 120 E CB -0.076 29.654 29.700 0.050 0.000 0.748 120 E HN 0.435 nan 8.360 nan 0.000 0.449 121 D N 0.970 121.383 120.400 0.022 0.000 2.104 121 D HA -0.177 4.463 4.640 -0.000 0.000 0.194 121 D C 2.020 178.290 176.300 -0.051 0.000 0.994 121 D CA 0.717 54.710 54.000 -0.011 0.000 0.830 121 D CB -0.386 40.395 40.800 -0.031 0.000 0.959 121 D HN 0.063 nan 8.370 nan 0.000 0.452 122 L N -0.187 120.964 121.223 -0.120 0.000 2.012 122 L HA -0.177 4.163 4.340 -0.000 0.000 0.210 122 L C 2.103 178.749 176.870 -0.373 0.000 1.073 122 L CA 1.656 56.319 54.840 -0.295 0.000 0.748 122 L CB -0.664 41.115 42.059 -0.467 0.000 0.891 122 L HN -0.101 nan 8.230 nan 0.000 0.431 123 F N -0.666 119.183 119.950 -0.168 0.000 2.146 123 F HA -0.115 4.412 4.527 0.000 0.000 0.298 123 F C 2.256 178.005 175.800 -0.085 0.000 1.096 123 F CA 1.288 59.109 58.000 -0.299 0.000 1.275 123 F CB -0.765 37.980 39.000 -0.426 0.000 1.008 123 F HN -0.001 nan 8.300 nan 0.000 0.480 124 L N -0.343 120.965 121.223 0.141 0.000 2.021 124 L HA -0.240 4.100 4.340 -0.000 0.000 0.215 124 L C 2.581 179.506 176.870 0.091 0.000 1.074 124 L CA 1.619 56.530 54.840 0.119 0.000 0.760 124 L CB -1.502 40.600 42.059 0.072 0.000 0.889 124 L HN 0.281 nan 8.230 nan 0.000 0.433 125 G N -0.848 107.971 108.800 0.031 0.000 2.776 125 G HA2 -0.033 3.927 3.960 -0.000 0.000 0.209 125 G HA3 -0.033 3.927 3.960 -0.000 0.000 0.209 125 G C 1.385 176.312 174.900 0.045 0.000 1.145 125 G CA 0.153 45.264 45.100 0.018 0.000 0.791 125 G HN 0.304 nan 8.290 nan 0.000 0.530 126 L N -1.027 120.260 121.223 0.105 0.000 2.766 126 L HA 0.336 4.676 4.340 -0.000 0.000 0.242 126 L C 1.840 178.906 176.870 0.327 0.000 1.136 126 L CA 0.516 55.473 54.840 0.195 0.000 0.933 126 L CB 0.659 42.840 42.059 0.203 0.000 1.241 126 L HN 0.297 nan 8.230 nan 0.000 0.522 127 G N -1.323 107.652 108.800 0.293 0.000 2.184 127 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.206 127 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.206 127 G C 0.008 175.056 174.900 0.247 0.000 0.995 127 G CA -0.520 44.714 45.100 0.223 0.000 0.651 127 G HN 0.081 nan 8.290 nan 0.000 0.511 128 Y N 1.485 121.851 120.300 0.110 0.000 2.385 128 Y HA 0.503 5.053 4.550 -0.000 0.000 0.346 128 Y C 1.144 177.070 175.900 0.043 0.000 1.270 128 Y CA -0.337 57.813 58.100 0.084 0.000 1.472 128 Y CB 0.375 38.916 38.460 0.135 0.000 1.354 128 Y HN 0.300 nan 8.280 nan 0.000 0.611 129 E N 1.550 121.844 120.200 0.156 0.000 2.191 129 E HA 0.414 4.764 4.350 -0.000 0.000 0.274 129 E C -1.132 175.501 176.600 0.054 0.000 0.948 129 E CA -0.849 55.593 56.400 0.070 0.000 0.802 129 E CB 1.507 31.208 29.700 0.002 0.000 1.137 129 E HN 0.225 nan 8.360 nan 0.000 0.397 130 I N 2.570 123.155 120.570 0.026 0.000 2.342 130 I HA 0.273 4.443 4.170 -0.000 0.000 0.291 130 I C -0.119 175.970 176.117 -0.047 0.000 1.010 130 I CA -0.704 60.589 61.300 -0.012 0.000 1.308 130 I CB 0.700 38.696 38.000 -0.006 0.000 1.400 130 I HN 0.273 nan 8.210 nan 0.000 0.488 131 V N 5.597 125.462 119.914 -0.081 0.000 2.789 131 V HA 0.520 4.640 4.120 -0.000 0.000 0.311 131 V C -0.643 175.373 176.094 -0.130 0.000 1.073 131 V CA -0.741 61.493 62.300 -0.109 0.000 0.921 131 V CB 2.760 34.505 31.823 -0.130 0.000 1.009 131 V HN 0.658 nan 8.190 nan 0.000 0.426 132 D N 2.126 122.442 120.400 -0.141 0.000 2.619 132 D HA 0.763 5.403 4.640 -0.000 0.000 0.241 132 D C 0.167 176.339 176.300 -0.213 0.000 1.087 132 D CA -0.061 53.849 54.000 -0.150 0.000 0.851 132 D CB 2.813 43.545 40.800 -0.113 0.000 1.474 132 D HN 0.781 nan 8.370 nan 0.000 0.478 133 G N -0.143 108.512 108.800 -0.241 0.000 3.039 133 G HA2 0.354 4.314 3.960 -0.000 0.000 0.202 133 G HA3 0.354 4.314 3.960 -0.000 0.000 0.202 133 G C -1.234 173.515 174.900 -0.252 0.000 1.151 133 G CA -0.583 44.282 45.100 -0.393 0.000 0.836 133 G HN 0.393 nan 8.290 nan 0.000 0.598 134 Y N 0.818 121.059 120.300 -0.099 0.000 2.346 134 Y HA 0.317 4.867 4.550 0.000 0.000 0.330 134 Y C 1.618 177.481 175.900 -0.062 0.000 1.178 134 Y CA -0.023 58.032 58.100 -0.075 0.000 1.331 134 Y CB 1.817 40.230 38.460 -0.078 0.000 1.253 134 Y HN 0.566 nan 8.280 nan 0.000 0.529 135 E N 1.033 121.314 120.200 0.137 0.000 2.190 135 E HA 0.028 4.378 4.350 -0.000 0.000 0.191 135 E C -0.413 176.199 176.600 0.021 0.000 0.978 135 E CA 0.207 56.665 56.400 0.097 0.000 0.839 135 E CB 0.458 30.241 29.700 0.137 0.000 0.787 135 E HN 0.276 nan 8.360 nan 0.000 0.473 136 V N 1.941 121.844 119.914 -0.019 0.000 2.432 136 V HA 0.240 4.360 4.120 -0.000 0.000 0.275 136 V C -0.136 175.930 176.094 -0.046 0.000 1.043 136 V CA -0.232 62.020 62.300 -0.080 0.000 0.925 136 V CB 1.268 33.022 31.823 -0.115 0.000 0.985 136 V HN 0.078 nan 8.190 nan 0.000 0.466 137 E N 3.286 123.462 120.200 -0.040 0.000 2.433 137 E HA 0.501 4.851 4.350 -0.000 0.000 0.273 137 E C -1.068 175.544 176.600 0.020 0.000 0.950 137 E CA -0.701 55.708 56.400 0.015 0.000 0.796 137 E CB 2.018 31.729 29.700 0.018 0.000 1.330 137 E HN 0.640 nan 8.360 nan 0.000 0.455 138 Q N 0.813 120.681 119.800 0.113 0.000 2.230 138 Q HA 0.194 4.534 4.340 -0.000 0.000 0.253 138 Q C 0.149 176.232 176.000 0.138 0.000 0.919 138 Q CA -0.260 55.629 55.803 0.144 0.000 0.908 138 Q CB 1.262 30.134 28.738 0.222 0.000 1.245 138 Q HN 0.649 nan 8.270 nan 0.000 0.437 139 D N 1.882 122.380 120.400 0.164 0.000 2.170 139 D HA -0.339 4.301 4.640 -0.000 0.000 0.193 139 D C 1.361 177.781 176.300 0.199 0.000 1.004 139 D CA 1.755 55.904 54.000 0.249 0.000 0.860 139 D CB -0.551 40.456 40.800 0.344 0.000 0.931 139 D HN 0.694 nan 8.370 nan 0.000 0.448 140 Y N 0.456 120.781 120.300 0.043 0.000 2.081 140 Y HA -0.298 4.252 4.550 -0.000 0.000 0.280 140 Y C 2.172 177.975 175.900 -0.161 0.000 1.163 140 Y CA 1.943 59.979 58.100 -0.107 0.000 1.135 140 Y CB -0.788 37.507 38.460 -0.276 0.000 0.970 140 Y HN 0.025 nan 8.280 nan 0.000 0.498 141 Y N -0.957 119.288 120.300 -0.093 0.000 2.475 141 Y HA -0.066 4.484 4.550 0.000 0.000 0.289 141 Y C 2.359 178.122 175.900 -0.230 0.000 1.121 141 Y CA 1.113 59.083 58.100 -0.217 0.000 1.257 141 Y CB -0.321 38.114 38.460 -0.041 0.000 1.026 141 Y HN 0.231 nan 8.280 nan 0.000 0.555 142 N N -1.161 117.486 118.700 -0.089 0.000 2.333 142 N HA -0.071 4.669 4.740 -0.000 0.000 0.178 142 N C 0.832 176.129 175.510 -0.355 0.000 1.018 142 N CA 1.174 54.049 53.050 -0.292 0.000 0.882 142 N CB 0.051 38.190 38.487 -0.580 0.000 0.984 142 N HN 0.064 nan 8.380 nan 0.000 0.434 143 F N -0.245 119.714 119.950 0.016 0.000 2.182 143 F HA 0.386 4.913 4.527 0.000 0.000 0.254 143 F C 2.064 177.824 175.800 -0.067 0.000 0.972 143 F CA -0.116 57.892 58.000 0.014 0.000 1.182 143 F CB -0.462 38.564 39.000 0.043 0.000 1.382 143 F HN -0.111 nan 8.300 nan 0.000 0.718 144 E N 0.704 120.942 120.200 0.064 0.000 2.031 144 E HA -0.169 4.181 4.350 -0.000 0.000 0.193 144 E C 2.154 178.624 176.600 -0.216 0.000 0.994 144 E CA 1.278 57.652 56.400 -0.044 0.000 0.800 144 E CB -0.350 29.346 29.700 -0.008 0.000 0.752 144 E HN 0.281 nan 8.360 nan 0.000 0.447 145 A N 0.517 122.981 122.820 -0.595 0.000 2.125 145 A HA -0.110 4.210 4.320 -0.000 0.000 0.219 145 A C 1.822 179.294 177.584 -0.187 0.000 1.156 145 A CA 0.973 52.679 52.037 -0.551 0.000 0.671 145 A CB -0.186 18.353 19.000 -0.770 0.000 0.794 145 A HN 0.127 nan 8.150 nan 0.000 0.459 146 L N -1.232 119.930 121.223 -0.101 0.000 2.818 146 L HA 0.223 4.563 4.340 -0.000 0.000 0.243 146 L C 0.583 177.554 176.870 0.168 0.000 1.185 146 L CA 0.154 55.009 54.840 0.025 0.000 0.988 146 L CB -0.015 42.018 42.059 -0.043 0.000 1.292 146 L HN 0.465 nan 8.230 nan 0.000 0.519 147 N N 0.121 118.856 118.700 0.058 0.000 2.862 147 N HA -0.189 4.551 4.740 -0.000 0.000 0.248 147 N C -0.903 174.615 175.510 0.013 0.000 1.116 147 N CA 0.439 53.491 53.050 0.003 0.000 0.727 147 N CB -1.264 37.165 38.487 -0.097 0.000 1.083 147 N HN 0.124 nan 8.380 nan 0.000 0.555 148 L N 1.429 122.687 121.223 0.059 0.000 2.321 148 L HA 0.495 4.835 4.340 -0.000 0.000 0.272 148 L C -1.820 175.077 176.870 0.044 0.000 1.050 148 L CA -1.456 53.386 54.840 0.002 0.000 0.893 148 L CB 1.170 43.206 42.059 -0.038 0.000 1.272 148 L HN 0.014 nan 8.230 nan 0.000 0.435 149 P HA 0.043 nan 4.420 nan 0.000 0.272 149 P C 0.339 177.671 177.300 0.052 0.000 1.223 149 P CA -0.439 62.695 63.100 0.056 0.000 0.784 149 P CB 0.907 32.636 31.700 0.049 0.000 0.923 150 K N 0.948 121.379 120.400 0.052 0.000 2.227 150 K HA -0.159 4.161 4.320 -0.000 0.000 0.208 150 K C 1.815 178.423 176.600 0.013 0.000 1.045 150 K CA 1.719 58.027 56.287 0.035 0.000 0.931 150 K CB -1.204 31.318 32.500 0.037 0.000 0.721 150 K HN 0.536 nan 8.250 nan 0.000 0.469 151 S N 0.344 116.057 115.700 0.022 0.000 2.534 151 S HA -0.193 4.277 4.470 -0.000 0.000 0.217 151 S C 0.840 175.450 174.600 0.017 0.000 1.097 151 S CA 0.333 58.539 58.200 0.010 0.000 1.288 151 S CB -0.950 62.258 63.200 0.014 0.000 1.109 151 S HN 0.475 nan 8.310 nan 0.000 0.398 152 H N 3.696 122.728 119.070 -0.064 0.000 3.031 152 H HA -0.106 4.450 4.556 0.000 0.000 0.284 152 H C -2.024 173.244 175.328 -0.101 0.000 0.885 152 H CA 0.849 56.849 56.048 -0.079 0.000 1.335 152 H CB 0.155 29.869 29.762 -0.081 0.000 1.139 152 H HN 0.189 nan 8.280 nan 0.000 0.604 153 P HA -0.058 nan 4.420 nan 0.000 0.261 153 P C 0.236 177.556 177.300 0.034 0.000 1.288 153 P CA 1.414 64.348 63.100 -0.276 0.000 0.751 153 P CB -0.097 31.347 31.700 -0.427 0.000 1.103 154 A N -0.349 122.673 122.820 0.336 0.000 2.010 154 A HA 0.083 4.403 4.320 -0.000 0.000 0.193 154 A C 1.878 179.337 177.584 -0.209 0.000 1.659 154 A CA -0.278 51.855 52.037 0.159 0.000 1.175 154 A CB -0.063 19.079 19.000 0.237 0.000 1.301 154 A HN -0.079 nan 8.150 nan 0.000 0.448 155 R N 1.520 121.705 120.500 -0.525 0.000 2.480 155 R HA -0.146 4.194 4.340 -0.000 0.000 0.243 155 R C -0.866 175.361 176.300 -0.121 0.000 1.201 155 R CA 0.812 56.522 56.100 -0.651 0.000 1.088 155 R CB -1.071 29.001 30.300 -0.380 0.000 0.829 155 R HN 0.404 nan 8.270 nan 0.000 0.498 156 D N 0.949 121.328 120.400 -0.036 0.000 2.401 156 D HA -0.015 4.625 4.640 -0.000 0.000 0.254 156 D C 1.087 177.440 176.300 0.088 0.000 1.192 156 D CA 0.150 54.154 54.000 0.006 0.000 0.885 156 D CB 0.675 41.479 40.800 0.006 0.000 1.147 156 D HN -0.093 nan 8.370 nan 0.000 0.478 157 M N 1.931 121.507 119.600 -0.041 0.000 2.530 157 M HA -0.159 4.321 4.480 -0.000 0.000 0.261 157 M C 1.513 177.862 176.300 0.081 0.000 1.067 157 M CA 1.314 56.576 55.300 -0.063 0.000 1.071 157 M CB 0.182 32.633 32.600 -0.247 0.000 1.405 157 M HN 0.372 nan 8.290 nan 0.000 0.478 158 Q N -0.987 118.838 119.800 0.042 0.000 2.396 158 Q HA -0.022 4.318 4.340 -0.000 0.000 0.209 158 Q C 0.416 176.413 176.000 -0.005 0.000 0.906 158 Q CA 0.690 56.505 55.803 0.019 0.000 0.927 158 Q CB 0.527 29.265 28.738 0.000 0.000 1.069 158 Q HN 0.489 nan 8.270 nan 0.000 0.523 159 D N -0.554 119.862 120.400 0.026 0.000 2.389 159 D HA 0.107 4.747 4.640 -0.000 0.000 0.206 159 D C -0.128 176.162 176.300 -0.017 0.000 1.055 159 D CA 0.323 54.328 54.000 0.009 0.000 0.856 159 D CB 0.784 41.619 40.800 0.057 0.000 0.957 159 D HN -0.146 nan 8.370 nan 0.000 0.509 160 S N -0.311 115.410 115.700 0.036 0.000 2.569 160 S HA 0.441 4.911 4.470 -0.000 0.000 0.280 160 S C -0.985 173.633 174.600 0.031 0.000 1.111 160 S CA -0.687 57.529 58.200 0.028 0.000 0.887 160 S CB 1.425 64.747 63.200 0.204 0.000 1.095 160 S HN -0.107 nan 8.310 nan 0.000 0.476 161 F N 2.741 122.744 119.950 0.087 0.000 2.462 161 F HA 0.383 4.910 4.527 -0.000 0.000 0.354 161 F C 0.023 175.820 175.800 -0.004 0.000 1.192 161 F CA -0.717 57.322 58.000 0.066 0.000 1.173 161 F CB -0.560 38.447 39.000 0.012 0.000 1.402 161 F HN 0.487 nan 8.300 nan 0.000 0.595 162 Y N 2.346 122.779 120.300 0.222 0.000 2.374 162 Y HA 0.412 4.962 4.550 0.000 0.000 0.322 162 Y C 1.201 177.160 175.900 0.097 0.000 1.275 162 Y CA -0.390 57.793 58.100 0.139 0.000 1.307 162 Y CB 1.227 39.755 38.460 0.114 0.000 1.282 162 Y HN 0.337 nan 8.280 nan 0.000 0.509 163 I N -1.314 119.391 120.570 0.225 0.000 4.399 163 I HA 0.031 4.201 4.170 -0.000 0.000 0.301 163 I C 0.404 176.586 176.117 0.108 0.000 1.198 163 I CA 0.337 61.701 61.300 0.106 0.000 1.315 163 I CB 0.946 38.966 38.000 0.033 0.000 1.452 163 I HN 0.694 nan 8.210 nan 0.000 0.457 164 T N -2.628 112.015 114.554 0.148 0.000 2.693 164 T HA 0.220 4.570 4.350 -0.000 0.000 0.278 164 T C 0.113 174.933 174.700 0.200 0.000 0.994 164 T CA -0.194 61.984 62.100 0.131 0.000 1.033 164 T CB 1.286 70.206 68.868 0.086 0.000 1.342 164 T HN 0.081 nan 8.240 nan 0.000 0.538 165 D N -0.476 119.996 120.400 0.120 0.000 2.348 165 D HA 0.005 4.645 4.640 -0.000 0.000 0.216 165 D C 1.208 177.636 176.300 0.214 0.000 0.970 165 D CA 0.692 54.745 54.000 0.089 0.000 0.889 165 D CB 0.002 40.812 40.800 0.016 0.000 0.912 165 D HN 0.650 nan 8.370 nan 0.000 0.524 166 E N -0.499 119.839 120.200 0.230 0.000 2.421 166 E HA 0.260 4.610 4.350 -0.000 0.000 0.209 166 E C 0.451 177.176 176.600 0.208 0.000 0.871 166 E CA -0.072 56.456 56.400 0.214 0.000 1.064 166 E CB 1.515 31.291 29.700 0.128 0.000 1.075 166 E HN 0.299 nan 8.360 nan 0.000 0.513 167 I N 2.578 123.256 120.570 0.181 0.000 2.406 167 I HA 0.312 4.482 4.170 -0.000 0.000 0.290 167 I C -0.488 175.646 176.117 0.029 0.000 0.999 167 I CA -0.785 60.561 61.300 0.078 0.000 1.124 167 I CB 1.492 39.517 38.000 0.042 0.000 1.289 167 I HN -0.080 nan 8.210 nan 0.000 0.441 168 L N 3.187 124.347 121.223 -0.106 0.000 2.409 168 L HA 0.683 5.023 4.340 -0.000 0.000 0.255 168 L C -0.913 175.856 176.870 -0.167 0.000 1.027 168 L CA -1.179 53.521 54.840 -0.233 0.000 0.834 168 L CB 1.631 43.291 42.059 -0.664 0.000 1.426 168 L HN 0.261 nan 8.230 nan 0.000 0.411 169 M N 2.507 122.023 119.600 -0.141 0.000 2.246 169 M HA 0.214 4.694 4.480 -0.000 0.000 0.350 169 M C 0.345 176.607 176.300 -0.064 0.000 1.406 169 M CA 0.299 55.495 55.300 -0.173 0.000 1.089 169 M CB 0.122 32.552 32.600 -0.284 0.000 1.782 169 M HN 0.791 nan 8.290 nan 0.000 0.457 170 R N 2.280 122.767 120.500 -0.021 0.000 2.698 170 R HA 0.058 4.398 4.340 -0.000 0.000 0.266 170 R C 0.548 176.854 176.300 0.011 0.000 1.026 170 R CA 0.935 57.018 56.100 -0.028 0.000 1.102 170 R CB 0.073 30.378 30.300 0.008 0.000 0.978 170 R HN 0.818 nan 8.270 nan 0.000 0.436 171 T N -0.761 113.720 114.554 -0.123 0.000 3.040 171 T HA 0.138 4.488 4.350 -0.000 0.000 0.250 171 T C 0.258 174.868 174.700 -0.149 0.000 1.058 171 T CA 0.268 62.270 62.100 -0.164 0.000 0.988 171 T CB -0.516 68.208 68.868 -0.240 0.000 0.993 171 T HN 0.930 nan 8.240 nan 0.000 0.519 172 H N -2.139 116.823 119.070 -0.179 0.000 2.932 172 H HA 0.426 4.982 4.556 0.000 0.000 0.307 172 H C 0.251 175.445 175.328 -0.224 0.000 1.391 172 H CA -0.563 55.367 56.048 -0.197 0.000 1.130 172 H CB 0.743 30.392 29.762 -0.188 0.000 1.836 172 H HN 0.005 nan 8.280 nan 0.000 0.522 173 T N -2.025 112.430 114.554 -0.165 0.000 3.107 173 T HA 0.024 4.374 4.350 -0.000 0.000 0.249 173 T C 1.354 175.828 174.700 -0.378 0.000 1.096 173 T CA 0.581 62.533 62.100 -0.247 0.000 1.012 173 T CB -0.307 68.432 68.868 -0.216 0.000 0.977 173 T HN 0.452 nan 8.240 nan 0.000 0.527 174 S N 3.400 118.728 115.700 -0.620 0.000 2.381 174 S HA -0.101 4.369 4.470 -0.000 0.000 0.230 174 S C -0.334 173.974 174.600 -0.486 0.000 1.052 174 S CA 1.767 59.546 58.200 -0.701 0.000 1.068 174 S CB -1.521 60.969 63.200 -1.183 0.000 0.918 174 S HN 0.553 nan 8.310 nan 0.000 0.448 175 P HA -0.074 nan 4.420 nan 0.000 0.217 175 P C 1.491 178.649 177.300 -0.237 0.000 1.148 175 P CA 1.001 63.972 63.100 -0.216 0.000 0.834 175 P CB -0.329 31.297 31.700 -0.123 0.000 0.783 176 V N 0.696 120.453 119.914 -0.263 0.000 2.307 176 V HA -0.242 3.878 4.120 -0.000 0.000 0.245 176 V C 2.830 178.772 176.094 -0.254 0.000 1.045 176 V CA 1.826 63.963 62.300 -0.273 0.000 1.024 176 V CB -1.526 30.145 31.823 -0.254 0.000 0.651 176 V HN 0.150 nan 8.190 nan 0.000 0.449 177 Q N 0.479 120.123 119.800 -0.259 0.000 2.096 177 Q HA -0.204 4.136 4.340 -0.000 0.000 0.204 177 Q C 2.450 178.338 176.000 -0.186 0.000 0.982 177 Q CA 1.847 57.508 55.803 -0.236 0.000 0.850 177 Q CB -0.528 28.041 28.738 -0.281 0.000 0.901 177 Q HN 0.656 nan 8.270 nan 0.000 0.422 178 A N 1.683 124.401 122.820 -0.171 0.000 1.883 178 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 178 A C 2.109 179.693 177.584 0.000 0.000 1.186 178 A CA 1.403 53.403 52.037 -0.061 0.000 0.624 178 A CB -0.450 18.545 19.000 -0.009 0.000 0.822 178 A HN 0.209 nan 8.150 nan 0.000 0.444 179 R N -1.061 119.357 120.500 -0.136 0.000 2.081 179 R HA -0.087 4.253 4.340 -0.000 0.000 0.235 179 R C 2.294 178.520 176.300 -0.124 0.000 1.131 179 R CA 1.811 57.777 56.100 -0.223 0.000 0.960 179 R CB -0.749 29.269 30.300 -0.469 0.000 0.856 179 R HN 0.555 nan 8.270 nan 0.000 0.436 180 T N 1.246 115.716 114.554 -0.139 0.000 2.746 180 T HA -0.144 4.206 4.350 -0.000 0.000 0.267 180 T C 1.850 176.527 174.700 -0.037 0.000 1.039 180 T CA 1.141 63.179 62.100 -0.103 0.000 1.142 180 T CB -0.072 68.717 68.868 -0.132 0.000 0.866 180 T HN 0.173 nan 8.240 nan 0.000 0.444 181 M N 0.798 120.384 119.600 -0.023 0.000 2.065 181 M HA -0.165 4.314 4.480 -0.000 0.000 0.259 181 M C 2.557 178.972 176.300 0.192 0.000 1.069 181 M CA 1.798 57.143 55.300 0.076 0.000 1.110 181 M CB -0.355 32.249 32.600 0.007 0.000 1.328 181 M HN 0.334 nan 8.290 nan 0.000 0.405 182 E N 0.489 120.767 120.200 0.129 0.000 2.097 182 E HA -0.255 4.095 4.350 -0.000 0.000 0.196 182 E C 1.508 178.137 176.600 0.049 0.000 1.000 182 E CA 1.597 58.070 56.400 0.122 0.000 0.804 182 E CB 0.020 29.830 29.700 0.183 0.000 0.740 182 E HN 0.406 nan 8.360 nan 0.000 0.454 183 K N -0.259 120.155 120.400 0.022 0.000 2.555 183 K HA 0.028 4.348 4.320 -0.000 0.000 0.193 183 K C 1.472 178.053 176.600 -0.031 0.000 1.032 183 K CA 0.147 56.426 56.287 -0.013 0.000 1.004 183 K CB 0.263 32.745 32.500 -0.029 0.000 0.804 183 K HN -0.023 nan 8.250 nan 0.000 0.496 184 R N 1.021 121.509 120.500 -0.019 0.000 2.310 184 R HA 0.080 4.420 4.340 -0.000 0.000 0.202 184 R C -0.297 175.878 176.300 -0.207 0.000 0.933 184 R CA 0.032 56.099 56.100 -0.054 0.000 1.054 184 R CB -0.523 29.828 30.300 0.086 0.000 0.985 184 R HN 0.221 nan 8.270 nan 0.000 0.489 185 N N 1.415 119.987 118.700 -0.214 0.000 2.691 185 N HA -0.207 4.533 4.740 -0.000 0.000 0.277 185 N C 0.733 175.929 175.510 -0.524 0.000 1.029 185 N CA 1.341 54.219 53.050 -0.286 0.000 0.798 185 N CB -1.259 37.129 38.487 -0.165 0.000 0.922 185 N HN 0.532 nan 8.380 nan 0.000 0.562 186 G N -0.878 107.270 108.800 -1.088 0.000 2.187 186 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.261 186 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.261 186 G C -0.040 174.146 174.900 -1.190 0.000 1.000 186 G CA 0.951 45.127 45.100 -1.541 0.000 0.718 186 G HN 0.710 nan 8.290 nan 0.000 0.519 187 Q N 0.082 119.365 119.800 -0.863 0.000 2.331 187 Q HA 0.655 4.995 4.340 -0.000 0.000 0.267 187 Q C 0.490 176.481 176.000 -0.015 0.000 1.006 187 Q CA 0.276 55.917 55.803 -0.271 0.000 0.818 187 Q CB 1.338 30.005 28.738 -0.118 0.000 1.276 187 Q HN 0.595 nan 8.270 nan 0.000 0.450 188 G N 3.066 111.937 108.800 0.118 0.000 2.552 188 G HA2 0.701 4.661 3.960 -0.000 0.000 0.318 188 G HA3 0.701 4.661 3.960 -0.000 0.000 0.318 188 G C -2.369 172.626 174.900 0.159 0.000 1.240 188 G CA -1.356 43.851 45.100 0.177 0.000 1.002 188 G HN 0.670 nan 8.290 nan 0.000 0.493 189 P HA 0.352 nan 4.420 nan 0.000 0.278 189 P C -0.650 176.614 177.300 -0.060 0.000 1.238 189 P CA -0.323 62.792 63.100 0.026 0.000 0.794 189 P CB 1.746 33.433 31.700 -0.021 0.000 0.955 190 V N 3.885 123.709 119.914 -0.151 0.000 2.439 190 V HA 0.351 4.471 4.120 -0.000 0.000 0.282 190 V C 0.542 176.455 176.094 -0.302 0.000 1.039 190 V CA -0.176 61.998 62.300 -0.209 0.000 0.913 190 V CB 0.862 32.521 31.823 -0.274 0.000 0.983 190 V HN 0.644 nan 8.190 nan 0.000 0.460 191 K N 6.293 126.489 120.400 -0.340 0.000 2.731 191 K HA 0.653 4.973 4.320 -0.000 0.000 0.257 191 K C -1.148 175.218 176.600 -0.390 0.000 1.032 191 K CA -0.529 55.404 56.287 -0.591 0.000 0.983 191 K CB 1.731 33.631 32.500 -1.001 0.000 1.248 191 K HN 0.679 nan 8.250 nan 0.000 0.484 192 I N -0.673 119.787 120.570 -0.183 0.000 2.934 192 I HA 0.649 4.819 4.170 -0.000 0.000 0.306 192 I C -1.148 174.948 176.117 -0.035 0.000 1.110 192 I CA -1.447 59.820 61.300 -0.055 0.000 1.019 192 I CB 1.909 39.830 38.000 -0.131 0.000 1.227 192 I HN 0.342 nan 8.210 nan 0.000 0.434 193 I N 3.787 124.314 120.570 -0.072 0.000 2.499 193 I HA 0.307 4.477 4.170 -0.000 0.000 0.288 193 I C -1.057 174.957 176.117 -0.172 0.000 1.048 193 I CA -0.513 60.668 61.300 -0.199 0.000 1.062 193 I CB 1.574 39.453 38.000 -0.203 0.000 1.238 193 I HN 0.743 nan 8.210 nan 0.000 0.426 194 C N 9.151 128.319 119.300 -0.220 0.000 2.437 194 C HA 0.559 5.019 4.460 -0.000 0.000 0.307 194 C C -2.568 172.319 174.990 -0.172 0.000 1.093 194 C CA -1.407 57.496 59.018 -0.191 0.000 1.463 194 C CB 0.839 28.446 27.740 -0.222 0.000 1.926 194 C HN 0.451 nan 8.230 nan 0.000 0.420 195 P HA 0.694 nan 4.420 nan 0.000 0.282 195 P C -0.022 177.208 177.300 -0.116 0.000 1.249 195 P CA 0.580 63.615 63.100 -0.108 0.000 0.806 195 P CB 1.364 33.017 31.700 -0.078 0.000 0.984 196 G N 0.613 109.339 108.800 -0.124 0.000 2.320 196 G HA2 0.192 4.152 3.960 -0.000 0.000 0.297 196 G HA3 0.192 4.152 3.960 -0.000 0.000 0.297 196 G C -1.704 173.086 174.900 -0.183 0.000 1.344 196 G CA -0.918 44.104 45.100 -0.131 0.000 0.851 196 G HN 0.354 nan 8.290 nan 0.000 0.567 197 K N -0.174 120.105 120.400 -0.201 0.000 2.298 197 K HA 0.537 4.857 4.320 -0.000 0.000 0.280 197 K C 0.346 176.651 176.600 -0.491 0.000 1.032 197 K CA -0.377 55.690 56.287 -0.367 0.000 0.958 197 K CB 1.671 33.968 32.500 -0.338 0.000 0.978 197 K HN 0.934 nan 8.250 nan 0.000 0.472 198 V N 0.017 119.437 119.914 -0.823 0.000 3.102 198 V HA 0.618 4.738 4.120 -0.000 0.000 0.312 198 V C -1.549 173.831 176.094 -1.191 0.000 1.135 198 V CA -0.991 60.806 62.300 -0.837 0.000 1.022 198 V CB 1.251 32.671 31.823 -0.672 0.000 1.056 198 V HN 0.672 nan 8.190 nan 0.000 0.436 199 Y N 0.606 120.682 120.300 -0.373 0.000 2.421 199 Y HA 0.800 5.350 4.550 -0.000 0.000 0.339 199 Y C 0.123 176.090 175.900 0.111 0.000 0.996 199 Y CA -0.697 57.390 58.100 -0.020 0.000 1.046 199 Y CB 2.287 40.847 38.460 0.167 0.000 1.226 199 Y HN 0.587 nan 8.280 nan 0.000 0.445 200 R N 1.780 122.515 120.500 0.391 0.000 2.628 200 R HA 0.391 4.731 4.340 -0.000 0.000 0.288 200 R C -0.775 175.446 176.300 -0.132 0.000 0.980 200 R CA -1.237 54.973 56.100 0.182 0.000 0.891 200 R CB 2.206 32.697 30.300 0.320 0.000 1.188 200 R HN 0.755 nan 8.270 nan 0.000 0.450 201 R N 2.641 122.777 120.500 -0.608 0.000 2.459 201 R HA 0.047 4.387 4.340 -0.000 0.000 0.301 201 R C -1.165 174.990 176.300 -0.242 0.000 1.286 201 R CA 0.556 56.111 56.100 -0.908 0.000 1.046 201 R CB -0.036 29.747 30.300 -0.861 0.000 1.071 201 R HN 0.382 nan 8.270 nan 0.000 0.512 202 D N 1.069 121.449 120.400 -0.033 0.000 2.803 202 D HA 0.116 4.756 4.640 -0.000 0.000 0.218 202 D C -1.155 175.214 176.300 0.114 0.000 1.245 202 D CA -0.348 53.676 54.000 0.040 0.000 0.821 202 D CB 2.343 43.189 40.800 0.077 0.000 1.626 202 D HN 0.255 nan 8.370 nan 0.000 0.487 203 S N 0.965 116.698 115.700 0.054 0.000 2.564 203 S HA 0.225 4.694 4.470 -0.000 0.000 0.278 203 S C -0.458 174.209 174.600 0.111 0.000 1.333 203 S CA -0.470 57.774 58.200 0.074 0.000 1.048 203 S CB 0.435 63.656 63.200 0.034 0.000 0.900 203 S HN 0.212 nan 8.310 nan 0.000 0.505 204 D N 2.474 122.964 120.400 0.149 0.000 2.313 204 D HA 0.544 5.184 4.640 -0.000 0.000 0.247 204 D C -0.122 176.269 176.300 0.151 0.000 1.094 204 D CA -0.115 53.999 54.000 0.189 0.000 0.925 204 D CB 1.049 41.980 40.800 0.218 0.000 1.188 204 D HN 0.665 nan 8.370 nan 0.000 0.430 205 D N -2.401 118.099 120.400 0.165 0.000 2.879 205 D HA 0.274 4.914 4.640 -0.000 0.000 0.346 205 D C 0.309 176.644 176.300 0.058 0.000 1.390 205 D CA -0.665 53.404 54.000 0.115 0.000 0.838 205 D CB -0.012 40.870 40.800 0.138 0.000 1.416 205 D HN 0.167 nan 8.370 nan 0.000 0.493 206 A N -0.824 121.995 122.820 -0.001 0.000 2.093 206 A HA -0.019 4.301 4.320 -0.000 0.000 0.222 206 A C 1.561 179.068 177.584 -0.127 0.000 1.162 206 A CA 2.906 54.882 52.037 -0.102 0.000 0.655 206 A CB -1.106 17.836 19.000 -0.097 0.000 0.805 206 A HN 0.966 nan 8.150 nan 0.000 0.461 207 T N -5.141 109.338 114.554 -0.124 0.000 3.144 207 T HA 0.403 4.753 4.350 -0.000 0.000 0.290 207 T C -0.116 174.234 174.700 -0.584 0.000 0.966 207 T CA -0.160 61.744 62.100 -0.326 0.000 0.907 207 T CB -0.172 68.472 68.868 -0.374 0.000 1.152 207 T HN 0.464 nan 8.240 nan 0.000 0.532 208 H N 0.537 119.610 119.070 0.005 0.000 2.759 208 H HA 0.753 5.309 4.556 0.000 0.000 0.354 208 H C -1.098 174.274 175.328 0.074 0.000 1.074 208 H CA -0.574 55.478 56.048 0.007 0.000 1.226 208 H CB 2.070 31.842 29.762 0.017 0.000 1.648 208 H HN 0.161 nan 8.280 nan 0.000 0.529 209 S N 0.750 116.561 115.700 0.186 0.000 2.542 209 S HA 0.118 4.588 4.470 -0.000 0.000 0.293 209 S C 0.786 175.547 174.600 0.268 0.000 1.089 209 S CA -0.800 57.531 58.200 0.217 0.000 0.961 209 S CB 0.624 63.941 63.200 0.196 0.000 1.062 209 S HN 0.921 nan 8.310 nan 0.000 0.483 210 H N 2.738 121.950 119.070 0.236 0.000 2.547 210 H HA 0.197 4.753 4.556 0.000 0.000 0.272 210 H C 0.302 175.836 175.328 0.343 0.000 0.989 210 H CA 0.205 56.463 56.048 0.350 0.000 1.214 210 H CB 0.251 30.271 29.762 0.430 0.000 1.389 210 H HN 0.570 nan 8.280 nan 0.000 0.577 211 Q N 0.664 120.197 119.800 -0.446 0.000 2.290 211 Q HA 0.407 4.746 4.340 -0.000 0.000 0.269 211 Q C -1.612 174.129 176.000 -0.432 0.000 1.016 211 Q CA -0.883 54.537 55.803 -0.639 0.000 0.754 211 Q CB 1.283 29.520 28.738 -0.835 0.000 1.247 211 Q HN 0.240 nan 8.270 nan 0.000 0.451 212 F N -0.351 119.358 119.950 -0.402 0.000 2.764 212 F HA 0.794 5.321 4.527 -0.000 0.000 0.347 212 F C -0.601 175.110 175.800 -0.148 0.000 1.151 212 F CA -1.034 56.876 58.000 -0.150 0.000 1.021 212 F CB 0.898 39.888 39.000 -0.017 0.000 1.438 212 F HN 0.261 nan 8.300 nan 0.000 0.516 213 T N -0.915 113.701 114.554 0.104 0.000 2.888 213 T HA 0.579 4.929 4.350 -0.000 0.000 0.284 213 T C -1.064 173.648 174.700 0.021 0.000 1.017 213 T CA -0.684 61.383 62.100 -0.056 0.000 1.022 213 T CB 2.021 70.858 68.868 -0.052 0.000 1.013 213 T HN 0.857 nan 8.240 nan 0.000 0.465 214 Q N 1.154 120.912 119.800 -0.069 0.000 2.397 214 Q HA 0.613 4.953 4.340 -0.000 0.000 0.275 214 Q C -1.616 174.351 176.000 -0.054 0.000 1.090 214 Q CA -0.970 54.825 55.803 -0.013 0.000 0.809 214 Q CB 2.194 30.904 28.738 -0.046 0.000 1.362 214 Q HN 0.768 nan 8.270 nan 0.000 0.431 215 I N 2.376 122.928 120.570 -0.030 0.000 2.382 215 I HA 0.300 4.470 4.170 -0.000 0.000 0.286 215 I C -0.266 175.769 176.117 -0.136 0.000 1.002 215 I CA -0.389 60.867 61.300 -0.073 0.000 1.135 215 I CB 1.650 39.642 38.000 -0.012 0.000 1.288 215 I HN 0.417 nan 8.210 nan 0.000 0.448 216 E N 3.998 124.042 120.200 -0.259 0.000 2.250 216 E HA 0.655 5.005 4.350 -0.000 0.000 0.269 216 E C -0.093 176.078 176.600 -0.715 0.000 1.018 216 E CA -0.722 55.403 56.400 -0.459 0.000 0.873 216 E CB 2.183 31.637 29.700 -0.411 0.000 1.134 216 E HN 0.723 nan 8.360 nan 0.000 0.403 217 G N 0.756 108.741 108.800 -1.358 0.000 2.498 217 G HA2 0.577 4.537 3.960 -0.000 0.000 0.312 217 G HA3 0.577 4.537 3.960 -0.000 0.000 0.312 217 G C -1.680 172.796 174.900 -0.706 0.000 1.230 217 G CA -0.470 43.895 45.100 -1.224 0.000 0.968 217 G HN 0.260 nan 8.290 nan 0.000 0.481 218 L N 1.320 122.330 121.223 -0.356 0.000 2.470 218 L HA 0.726 5.066 4.340 -0.000 0.000 0.268 218 L C -1.266 175.428 176.870 -0.294 0.000 0.964 218 L CA -0.651 54.023 54.840 -0.277 0.000 0.839 218 L CB 2.256 44.145 42.059 -0.284 0.000 1.276 218 L HN 0.359 nan 8.230 nan 0.000 0.403 219 V N 5.639 125.274 119.914 -0.465 0.000 2.444 219 V HA 0.681 4.801 4.120 -0.000 0.000 0.294 219 V C -0.804 174.959 176.094 -0.552 0.000 1.022 219 V CA -0.562 61.366 62.300 -0.620 0.000 0.850 219 V CB 1.995 33.199 31.823 -1.032 0.000 0.992 219 V HN 0.527 nan 8.190 nan 0.000 0.426 220 V N 4.390 124.060 119.914 -0.407 0.000 2.482 220 V HA 0.669 4.789 4.120 -0.000 0.000 0.295 220 V C -0.601 175.403 176.094 -0.150 0.000 1.026 220 V CA -0.203 61.896 62.300 -0.335 0.000 0.856 220 V CB 1.788 33.263 31.823 -0.580 0.000 1.001 220 V HN 0.958 nan 8.190 nan 0.000 0.424 221 D N 2.398 122.821 120.400 0.039 0.000 3.057 221 D HA 0.402 5.042 4.640 -0.000 0.000 0.328 221 D C 0.707 177.100 176.300 0.154 0.000 1.317 221 D CA -0.577 53.558 54.000 0.225 0.000 0.973 221 D CB 1.831 42.674 40.800 0.072 0.000 1.424 221 D HN 0.222 nan 8.370 nan 0.000 0.569 222 K N -0.567 119.821 120.400 -0.021 0.000 2.128 222 K HA 0.233 4.553 4.320 -0.000 0.000 0.202 222 K C 0.880 177.427 176.600 -0.088 0.000 1.050 222 K CA 0.478 56.644 56.287 -0.202 0.000 0.966 222 K CB 0.189 32.523 32.500 -0.278 0.000 0.759 222 K HN 0.179 nan 8.250 nan 0.000 0.454 223 N N 1.033 119.717 118.700 -0.028 0.000 2.389 223 N HA 0.095 4.835 4.740 -0.000 0.000 0.260 223 N C -0.811 174.724 175.510 0.042 0.000 1.191 223 N CA -0.096 52.955 53.050 0.002 0.000 0.885 223 N CB 0.632 39.122 38.487 0.004 0.000 1.162 223 N HN 0.005 nan 8.380 nan 0.000 0.512 224 I N 2.671 123.273 120.570 0.054 0.000 2.668 224 I HA -0.072 4.098 4.170 -0.000 0.000 0.285 224 I C 0.844 177.039 176.117 0.130 0.000 1.168 224 I CA 0.769 62.134 61.300 0.107 0.000 1.424 224 I CB -0.083 37.970 38.000 0.087 0.000 1.377 224 I HN 0.110 nan 8.210 nan 0.000 0.560 225 K N 5.473 125.967 120.400 0.156 0.000 2.313 225 K HA 0.527 4.847 4.320 -0.000 0.000 0.235 225 K C 0.517 177.203 176.600 0.143 0.000 1.035 225 K CA -0.895 55.468 56.287 0.126 0.000 0.868 225 K CB 1.649 34.195 32.500 0.077 0.000 1.232 225 K HN 0.367 nan 8.250 nan 0.000 0.459 226 M N 1.185 120.836 119.600 0.086 0.000 2.349 226 M HA -0.133 4.347 4.480 -0.000 0.000 0.266 226 M C 1.546 177.842 176.300 -0.007 0.000 1.076 226 M CA 1.615 56.943 55.300 0.047 0.000 1.126 226 M CB 0.050 32.672 32.600 0.037 0.000 1.392 226 M HN 0.809 nan 8.290 nan 0.000 0.440 227 S N -0.221 115.484 115.700 0.008 0.000 2.419 227 S HA -0.158 4.312 4.470 -0.000 0.000 0.235 227 S C 1.290 175.877 174.600 -0.022 0.000 1.019 227 S CA 1.467 59.660 58.200 -0.011 0.000 0.982 227 S CB -0.647 62.556 63.200 0.005 0.000 0.789 227 S HN 0.504 nan 8.310 nan 0.000 0.490 228 D N 1.487 121.898 120.400 0.019 0.000 2.103 228 D HA 0.054 4.694 4.640 -0.000 0.000 0.199 228 D C 1.887 178.075 176.300 -0.188 0.000 0.978 228 D CA 0.598 54.630 54.000 0.053 0.000 0.829 228 D CB -0.664 40.292 40.800 0.260 0.000 0.981 228 D HN 0.294 nan 8.370 nan 0.000 0.464 229 L N 1.671 122.589 121.223 -0.508 0.000 1.991 229 L HA -0.282 4.058 4.340 -0.000 0.000 0.221 229 L C 2.165 178.757 176.870 -0.464 0.000 1.079 229 L CA 2.052 56.340 54.840 -0.919 0.000 0.778 229 L CB -0.557 41.171 42.059 -0.552 0.000 0.893 229 L HN -0.076 nan 8.230 nan 0.000 0.437 230 K N -1.236 119.019 120.400 -0.241 0.000 2.009 230 K HA -0.170 4.150 4.320 -0.000 0.000 0.210 230 K C 1.994 178.506 176.600 -0.147 0.000 1.049 230 K CA 1.731 57.923 56.287 -0.159 0.000 0.929 230 K CB -0.863 31.581 32.500 -0.093 0.000 0.714 230 K HN 0.509 nan 8.250 nan 0.000 0.440 231 G N -0.292 108.439 108.800 -0.114 0.000 2.469 231 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.219 231 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.219 231 G C 1.406 176.244 174.900 -0.104 0.000 1.150 231 G CA 1.564 46.617 45.100 -0.078 0.000 0.763 231 G HN 0.412 nan 8.290 nan 0.000 0.561 232 T N 1.239 115.706 114.554 -0.145 0.000 2.777 232 T HA 0.011 4.361 4.350 -0.000 0.000 0.266 232 T C 2.414 176.977 174.700 -0.229 0.000 1.040 232 T CA 0.804 62.816 62.100 -0.146 0.000 1.141 232 T CB -0.181 68.616 68.868 -0.118 0.000 0.868 232 T HN 0.158 nan 8.240 nan 0.000 0.444 233 L N 0.753 121.807 121.223 -0.282 0.000 2.131 233 L HA -0.071 4.269 4.340 -0.000 0.000 0.210 233 L C 2.694 179.479 176.870 -0.142 0.000 1.092 233 L CA 1.239 55.928 54.840 -0.252 0.000 0.759 233 L CB -0.547 41.386 42.059 -0.210 0.000 0.903 233 L HN 0.343 nan 8.230 nan 0.000 0.435 234 E N 0.099 120.230 120.200 -0.116 0.000 2.106 234 E HA -0.186 4.164 4.350 -0.000 0.000 0.192 234 E C 2.325 178.875 176.600 -0.083 0.000 0.984 234 E CA 0.914 57.274 56.400 -0.066 0.000 0.806 234 E CB -0.073 29.599 29.700 -0.047 0.000 0.750 234 E HN 0.496 nan 8.360 nan 0.000 0.458 235 L N 0.660 121.804 121.223 -0.132 0.000 2.141 235 L HA -0.147 4.193 4.340 -0.000 0.000 0.209 235 L C 2.454 179.207 176.870 -0.194 0.000 1.094 235 L CA 0.561 55.299 54.840 -0.169 0.000 0.763 235 L CB -0.380 41.539 42.059 -0.233 0.000 0.908 235 L HN 0.051 nan 8.230 nan 0.000 0.437 236 V N 0.318 120.114 119.914 -0.196 0.000 2.261 236 V HA -0.303 3.817 4.120 -0.000 0.000 0.246 236 V C 2.802 178.856 176.094 -0.067 0.000 1.047 236 V CA 1.937 64.152 62.300 -0.143 0.000 1.015 236 V CB -0.914 30.857 31.823 -0.088 0.000 0.642 236 V HN 0.483 nan 8.190 nan 0.000 0.446 237 A N -0.242 122.572 122.820 -0.012 0.000 1.902 237 A HA -0.268 4.052 4.320 -0.000 0.000 0.217 237 A C 2.249 179.866 177.584 0.055 0.000 1.181 237 A CA 2.193 54.281 52.037 0.084 0.000 0.623 237 A CB -0.481 18.584 19.000 0.109 0.000 0.818 237 A HN 0.551 nan 8.150 nan 0.000 0.443 238 K N -0.362 120.033 120.400 -0.008 0.000 2.057 238 K HA -0.164 4.156 4.320 -0.000 0.000 0.207 238 K C 2.156 178.707 176.600 -0.083 0.000 1.049 238 K CA 1.677 57.945 56.287 -0.030 0.000 0.931 238 K CB -0.100 32.373 32.500 -0.044 0.000 0.714 238 K HN 0.339 nan 8.250 nan 0.000 0.440 239 K N 1.213 121.538 120.400 -0.125 0.000 2.026 239 K HA -0.060 4.260 4.320 -0.000 0.000 0.208 239 K C 1.717 178.185 176.600 -0.221 0.000 1.048 239 K CA 1.422 57.611 56.287 -0.163 0.000 0.929 239 K CB -0.268 32.120 32.500 -0.187 0.000 0.713 239 K HN 0.058 nan 8.250 nan 0.000 0.439 240 L N -1.254 119.795 121.223 -0.290 0.000 2.109 240 L HA 0.009 4.349 4.340 -0.000 0.000 0.207 240 L C 1.268 177.611 176.870 -0.878 0.000 1.086 240 L CA 0.907 55.374 54.840 -0.622 0.000 0.760 240 L CB -0.096 41.502 42.059 -0.769 0.000 0.910 240 L HN 0.073 nan 8.230 nan 0.000 0.437 241 F N -0.852 118.974 119.950 -0.206 0.000 2.746 241 F HA 0.494 5.021 4.527 0.000 0.000 0.320 241 F C 0.848 176.562 175.800 -0.144 0.000 1.097 241 F CA -0.090 57.740 58.000 -0.282 0.000 1.195 241 F CB 0.831 39.632 39.000 -0.331 0.000 1.056 241 F HN -0.012 nan 8.300 nan 0.000 0.562 242 G N 0.161 108.969 108.800 0.014 0.000 2.465 242 G HA2 0.260 4.220 3.960 -0.000 0.000 0.681 242 G HA3 0.260 4.220 3.960 -0.000 0.000 0.681 242 G C 0.496 175.407 174.900 0.018 0.000 1.340 242 G CA -0.580 44.531 45.100 0.019 0.000 0.884 242 G HN 0.277 nan 8.290 nan 0.000 0.650 243 A N 0.061 122.882 122.820 0.002 0.000 2.032 243 A HA 0.024 4.344 4.320 -0.000 0.000 0.221 243 A C 1.765 179.353 177.584 0.008 0.000 1.165 243 A CA 2.533 54.568 52.037 -0.004 0.000 0.645 243 A CB -0.204 18.791 19.000 -0.009 0.000 0.807 243 A HN 0.646 nan 8.150 nan 0.000 0.453 244 D N -0.625 119.785 120.400 0.017 0.000 2.340 244 D HA 0.047 4.687 4.640 -0.000 0.000 0.220 244 D C 0.273 176.585 176.300 0.020 0.000 1.039 244 D CA 0.140 54.149 54.000 0.015 0.000 0.866 244 D CB -0.061 40.745 40.800 0.010 0.000 0.913 244 D HN 0.031 nan 8.370 nan 0.000 0.523 245 R N 1.878 122.401 120.500 0.038 0.000 2.489 245 R HA 0.131 4.471 4.340 -0.000 0.000 0.287 245 R C 0.647 176.984 176.300 0.062 0.000 1.053 245 R CA 0.063 56.194 56.100 0.051 0.000 1.036 245 R CB 0.210 30.565 30.300 0.092 0.000 0.966 245 R HN 0.014 nan 8.270 nan 0.000 0.432 246 E N 2.653 122.901 120.200 0.081 0.000 2.250 246 E HA 0.385 4.735 4.350 -0.000 0.000 0.265 246 E C 0.477 177.278 176.600 0.334 0.000 1.033 246 E CA -0.717 55.796 56.400 0.189 0.000 0.888 246 E CB 1.391 31.247 29.700 0.260 0.000 1.151 246 E HN 0.559 nan 8.360 nan 0.000 0.412 247 I N -2.070 118.674 120.570 0.289 0.000 2.863 247 I HA 0.625 4.795 4.170 -0.000 0.000 0.311 247 I C -0.231 175.886 176.117 0.001 0.000 1.026 247 I CA -1.016 60.427 61.300 0.239 0.000 1.077 247 I CB 2.325 40.374 38.000 0.083 0.000 1.262 247 I HN 0.188 nan 8.210 nan 0.000 0.461 248 R N 4.663 125.037 120.500 -0.209 0.000 2.621 248 R HA 0.564 4.904 4.340 -0.000 0.000 0.284 248 R C -2.234 173.907 176.300 -0.265 0.000 0.998 248 R CA -0.735 55.062 56.100 -0.505 0.000 0.895 248 R CB 2.089 31.629 30.300 -1.267 0.000 1.195 248 R HN 0.827 nan 8.270 nan 0.000 0.450 249 L N 5.299 126.390 121.223 -0.220 0.000 2.298 249 L HA 0.538 4.878 4.340 -0.000 0.000 0.284 249 L C -0.067 176.720 176.870 -0.140 0.000 1.013 249 L CA -0.715 54.047 54.840 -0.131 0.000 0.824 249 L CB 1.622 43.621 42.059 -0.099 0.000 1.221 249 L HN 0.542 nan 8.230 nan 0.000 0.418 250 R N 3.943 124.376 120.500 -0.111 0.000 2.387 250 R HA 0.435 4.775 4.340 -0.000 0.000 0.314 250 R C -2.439 173.788 176.300 -0.120 0.000 0.958 250 R CA -1.918 54.111 56.100 -0.117 0.000 0.846 250 R CB 1.724 31.961 30.300 -0.105 0.000 1.147 250 R HN 0.290 nan 8.270 nan 0.000 0.447 251 P HA -0.073 nan 4.420 nan 0.000 0.266 251 P C -0.489 176.623 177.300 -0.314 0.000 1.186 251 P CA 0.447 63.406 63.100 -0.235 0.000 0.767 251 P CB 0.801 32.364 31.700 -0.228 0.000 0.820 252 S N 1.383 116.777 115.700 -0.511 0.000 2.683 252 S HA 0.658 5.128 4.470 -0.000 0.000 0.269 252 S C -2.176 171.881 174.600 -0.905 0.000 1.165 252 S CA -0.517 57.328 58.200 -0.593 0.000 0.840 252 S CB 0.307 63.241 63.200 -0.444 0.000 1.169 252 S HN 0.198 nan 8.310 nan 0.000 0.490 253 Y N 0.385 120.291 120.300 -0.658 0.000 2.441 253 Y HA 0.702 5.252 4.550 0.000 0.000 0.334 253 Y C -0.981 174.402 175.900 -0.862 0.000 1.061 253 Y CA -0.633 57.134 58.100 -0.555 0.000 1.032 253 Y CB 1.450 39.751 38.460 -0.265 0.000 1.266 253 Y HN 0.576 nan 8.280 nan 0.000 0.441 254 F N 2.489 122.430 119.950 -0.016 0.000 2.603 254 F HA 0.561 5.088 4.527 -0.000 0.000 0.317 254 F C -1.901 173.637 175.800 -0.437 0.000 1.066 254 F CA -2.663 55.141 58.000 -0.327 0.000 0.941 254 F CB 1.387 40.055 39.000 -0.553 0.000 1.291 254 F HN 0.175 nan 8.300 nan 0.000 0.472 255 P HA -0.037 nan 4.420 nan 0.000 0.222 255 P C 0.973 178.144 177.300 -0.214 0.000 1.153 255 P CA 1.160 64.099 63.100 -0.268 0.000 0.798 255 P CB -0.120 31.465 31.700 -0.192 0.000 0.796 256 F N -0.486 119.553 119.950 0.148 0.000 2.789 256 F HA 0.235 4.762 4.527 -0.000 0.000 0.300 256 F C 0.940 176.860 175.800 0.201 0.000 1.132 256 F CA -0.027 58.037 58.000 0.106 0.000 1.404 256 F CB -1.587 37.449 39.000 0.061 0.000 1.114 256 F HN -0.152 nan 8.300 nan 0.000 0.584 257 T N -1.689 113.021 114.554 0.261 0.000 2.901 257 T HA 0.681 5.031 4.350 -0.000 0.000 0.293 257 T C -1.063 173.799 174.700 0.269 0.000 1.084 257 T CA -0.730 61.559 62.100 0.315 0.000 1.008 257 T CB 2.933 72.022 68.868 0.369 0.000 1.170 257 T HN 0.247 nan 8.240 nan 0.000 0.509 258 E N 1.025 121.356 120.200 0.218 0.000 3.843 258 E HA 0.263 4.613 4.350 -0.000 0.000 0.391 258 E C -3.101 173.557 176.600 0.097 0.000 1.038 258 E CA -0.870 55.624 56.400 0.156 0.000 0.745 258 E CB 0.924 30.719 29.700 0.158 0.000 1.301 258 E HN 0.541 nan 8.360 nan 0.000 0.504 259 P HA 0.116 nan 4.420 nan 0.000 0.268 259 P C -1.018 176.338 177.300 0.094 0.000 1.208 259 P CA -0.122 63.014 63.100 0.060 0.000 0.777 259 P CB 0.835 32.551 31.700 0.027 0.000 0.875 260 S N -0.124 115.598 115.700 0.037 0.000 2.566 260 S HA 0.730 5.200 4.470 -0.000 0.000 0.298 260 S C -0.397 174.217 174.600 0.024 0.000 1.083 260 S CA -0.591 57.685 58.200 0.128 0.000 0.978 260 S CB 1.556 64.784 63.200 0.047 0.000 1.073 260 S HN 0.408 nan 8.310 nan 0.000 0.491 261 V N -0.492 119.534 119.914 0.187 0.000 3.206 261 V HA 0.728 4.848 4.120 -0.000 0.000 0.305 261 V C -1.323 174.914 176.094 0.239 0.000 1.257 261 V CA -1.065 61.287 62.300 0.087 0.000 1.057 261 V CB 1.788 33.630 31.823 0.033 0.000 1.075 261 V HN 0.804 nan 8.190 nan 0.000 0.443 262 E N 0.198 120.475 120.200 0.129 0.000 2.207 262 E HA 0.784 5.134 4.350 -0.000 0.000 0.270 262 E C -1.518 175.125 176.600 0.070 0.000 0.927 262 E CA -0.837 55.660 56.400 0.162 0.000 0.799 262 E CB 2.435 32.215 29.700 0.132 0.000 1.172 262 E HN 0.644 nan 8.360 nan 0.000 0.404 263 V N 2.865 122.827 119.914 0.080 0.000 2.531 263 V HA 0.269 4.389 4.120 -0.000 0.000 0.301 263 V C -0.886 175.248 176.094 0.067 0.000 1.034 263 V CA -0.951 61.375 62.300 0.043 0.000 0.865 263 V CB 1.775 33.625 31.823 0.045 0.000 0.995 263 V HN 0.634 nan 8.190 nan 0.000 0.424 264 D N 3.026 123.461 120.400 0.058 0.000 2.181 264 D HA 0.532 5.172 4.640 -0.000 0.000 0.248 264 D C -0.350 176.117 176.300 0.278 0.000 1.020 264 D CA -0.250 53.850 54.000 0.168 0.000 0.891 264 D CB 2.624 43.562 40.800 0.231 0.000 1.187 264 D HN 0.241 nan 8.370 nan 0.000 0.443 265 V N 1.315 121.372 119.914 0.238 0.000 2.539 265 V HA 0.208 4.328 4.120 -0.000 0.000 0.292 265 V C 0.802 177.011 176.094 0.192 0.000 1.045 265 V CA -0.839 61.589 62.300 0.213 0.000 0.945 265 V CB 1.503 33.336 31.823 0.016 0.000 0.993 265 V HN 0.708 nan 8.190 nan 0.000 0.464 266 S N 2.913 118.598 115.700 -0.025 0.000 2.563 266 S HA 0.028 4.498 4.470 -0.000 0.000 0.284 266 S C 0.158 174.582 174.600 -0.293 0.000 1.331 266 S CA -0.463 57.374 58.200 -0.606 0.000 1.047 266 S CB 0.367 63.150 63.200 -0.694 0.000 0.859 266 S HN 0.917 nan 8.310 nan 0.000 0.514 267 C N 5.002 124.087 119.300 -0.358 0.000 2.632 267 C HA 0.421 4.881 4.460 -0.000 0.000 0.415 267 C C 1.326 176.229 174.990 -0.144 0.000 1.332 267 C CA -0.739 58.145 59.018 -0.224 0.000 1.874 267 C CB -1.878 25.681 27.740 -0.303 0.000 2.596 267 C HN 0.947 nan 8.230 nan 0.000 0.590 268 F N 3.679 123.510 119.950 -0.199 0.000 2.765 268 F HA 0.378 4.905 4.527 -0.000 0.000 0.302 268 F C 1.651 177.404 175.800 -0.078 0.000 1.111 268 F CA -0.010 57.929 58.000 -0.102 0.000 1.359 268 F CB -0.345 38.646 39.000 -0.015 0.000 1.097 268 F HN 0.347 nan 8.300 nan 0.000 0.577 269 K N 1.043 120.993 120.400 -0.751 0.000 2.168 269 K HA 0.120 4.440 4.320 -0.000 0.000 0.201 269 K C 1.652 178.068 176.600 -0.307 0.000 1.049 269 K CA 1.372 57.299 56.287 -0.600 0.000 0.974 269 K CB -0.597 31.503 32.500 -0.667 0.000 0.792 269 K HN 0.538 nan 8.250 nan 0.000 0.463 270 C N -0.655 118.481 119.300 -0.275 0.000 3.642 270 C HA 0.453 4.913 4.460 -0.000 0.000 0.305 270 C C 0.413 175.310 174.990 -0.154 0.000 1.492 270 C CA -0.511 58.391 59.018 -0.194 0.000 1.809 270 C CB 0.445 28.064 27.740 -0.201 0.000 2.639 270 C HN 0.341 nan 8.230 nan 0.000 0.672 271 K N 0.630 120.933 120.400 -0.162 0.000 3.553 271 K HA -0.091 4.229 4.320 -0.000 0.000 0.303 271 K C 0.550 177.069 176.600 -0.135 0.000 1.327 271 K CA 1.330 57.542 56.287 -0.126 0.000 0.983 271 K CB -2.266 30.182 32.500 -0.087 0.000 1.275 271 K HN 1.828 nan 8.250 nan 0.000 0.453 272 G N 0.499 109.199 108.800 -0.166 0.000 2.528 272 G HA2 0.026 3.986 3.960 -0.000 0.000 0.681 272 G HA3 0.026 3.986 3.960 -0.000 0.000 0.681 272 G C -0.660 174.181 174.900 -0.098 0.000 1.340 272 G CA -0.329 44.688 45.100 -0.138 0.000 0.855 272 G HN 0.087 nan 8.290 nan 0.000 0.649 273 K N -0.336 120.020 120.400 -0.074 0.000 3.490 273 K HA 0.014 4.334 4.320 -0.000 0.000 0.273 273 K C 0.980 177.566 176.600 -0.023 0.000 0.916 273 K CA 1.823 58.093 56.287 -0.029 0.000 0.718 273 K CB -1.321 31.172 32.500 -0.011 0.000 1.477 273 K HN 2.699 nan 8.250 nan 0.000 0.452 274 G N -1.198 107.560 108.800 -0.071 0.000 2.767 274 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.686 274 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.686 274 G C 0.089 174.884 174.900 -0.175 0.000 1.213 274 G CA -0.487 44.574 45.100 -0.066 0.000 0.803 274 G HN 1.139 nan 8.290 nan 0.000 0.603 275 C N -0.006 118.990 119.300 -0.507 0.000 3.266 275 C HA 0.728 5.188 4.460 -0.000 0.000 0.369 275 C C 1.254 175.737 174.990 -0.845 0.000 1.580 275 C CA -0.102 58.519 59.018 -0.661 0.000 1.165 275 C CB 0.793 28.335 27.740 -0.330 0.000 1.835 275 C HN 0.873 nan 8.230 nan 0.000 0.433 276 N N 0.487 118.895 118.700 -0.487 0.000 2.416 276 N HA -0.027 4.713 4.740 -0.000 0.000 0.177 276 N C 1.493 176.894 175.510 -0.180 0.000 1.036 276 N CA 0.982 53.862 53.050 -0.282 0.000 0.901 276 N CB 0.116 38.541 38.487 -0.104 0.000 0.976 276 N HN 0.563 nan 8.380 nan 0.000 0.444 277 V N 1.925 121.719 119.914 -0.199 0.000 2.270 277 V HA -0.203 3.917 4.120 -0.000 0.000 0.245 277 V C 2.619 178.640 176.094 -0.122 0.000 1.043 277 V CA 1.591 63.804 62.300 -0.144 0.000 1.014 277 V CB -0.605 31.087 31.823 -0.219 0.000 0.645 277 V HN 0.594 nan 8.190 nan 0.000 0.447 278 C N -1.428 117.768 119.300 -0.175 0.000 2.697 278 C HA 0.409 4.869 4.460 -0.000 0.000 0.267 278 C C 1.015 175.952 174.990 -0.088 0.000 1.278 278 C CA -1.091 57.856 59.018 -0.119 0.000 1.708 278 C CB -1.501 26.147 27.740 -0.153 0.000 1.860 278 C HN 0.634 nan 8.230 nan 0.000 0.589 279 K N 0.442 120.762 120.400 -0.133 0.000 3.239 279 K HA -0.192 4.128 4.320 -0.000 0.000 0.270 279 K C -0.254 176.363 176.600 0.028 0.000 1.049 279 K CA 0.846 57.105 56.287 -0.047 0.000 0.769 279 K CB -2.369 30.143 32.500 0.021 0.000 1.305 279 K HN 0.888 nan 8.250 nan 0.000 0.469 280 H N -2.050 117.002 119.070 -0.029 0.000 2.404 280 H HA -0.220 4.336 4.556 -0.000 0.000 0.323 280 H C 0.946 176.268 175.328 -0.011 0.000 1.029 280 H CA 1.335 57.365 56.048 -0.029 0.000 1.111 280 H CB -1.301 28.447 29.762 -0.022 0.000 1.524 280 H HN 0.457 nan 8.280 nan 0.000 0.394 281 T N -2.338 112.240 114.554 0.039 0.000 2.964 281 T HA 0.317 4.667 4.350 -0.000 0.000 0.249 281 T C 2.051 176.771 174.700 0.032 0.000 1.000 281 T CA 0.713 62.859 62.100 0.076 0.000 0.992 281 T CB 0.572 69.501 68.868 0.102 0.000 1.087 281 T HN 0.806 nan 8.240 nan 0.000 0.489 282 G N 0.757 109.488 108.800 -0.114 0.000 2.284 282 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.247 282 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.247 282 G C -0.135 174.424 174.900 -0.567 0.000 1.012 282 G CA -0.054 44.833 45.100 -0.354 0.000 0.618 282 G HN 0.483 nan 8.290 nan 0.000 0.521 283 W N 0.294 121.571 121.300 -0.038 0.000 2.656 283 W HA 0.772 5.432 4.660 -0.000 0.000 0.327 283 W C -0.102 176.391 176.519 -0.044 0.000 1.041 283 W CA -1.102 56.222 57.345 -0.036 0.000 1.229 283 W CB 1.193 30.640 29.460 -0.021 0.000 1.397 283 W HN 0.059 nan 8.180 nan 0.000 0.479 284 I N 2.318 122.982 120.570 0.156 0.000 2.382 284 I HA 0.143 4.313 4.170 -0.000 0.000 0.286 284 I C 0.270 176.440 176.117 0.088 0.000 1.002 284 I CA -0.958 60.380 61.300 0.064 0.000 1.135 284 I CB 1.345 39.313 38.000 -0.053 0.000 1.288 284 I HN 0.389 nan 8.210 nan 0.000 0.448 285 E N 6.271 126.524 120.200 0.089 0.000 2.415 285 E HA 0.085 4.435 4.350 -0.000 0.000 0.263 285 E C 0.521 177.171 176.600 0.083 0.000 0.995 285 E CA 0.337 56.789 56.400 0.088 0.000 0.915 285 E CB 0.717 30.467 29.700 0.083 0.000 0.951 285 E HN 0.716 nan 8.360 nan 0.000 0.449 286 I N 1.110 121.741 120.570 0.102 0.000 4.916 286 I HA 0.266 4.436 4.170 -0.000 0.000 0.335 286 I C -0.656 175.542 176.117 0.136 0.000 1.274 286 I CA -0.362 61.014 61.300 0.126 0.000 1.365 286 I CB 0.511 38.610 38.000 0.164 0.000 1.395 286 I HN 0.242 nan 8.210 nan 0.000 0.485 287 L N 1.450 122.750 121.223 0.129 0.000 2.409 287 L HA 0.862 5.202 4.340 -0.000 0.000 0.262 287 L C -0.100 176.856 176.870 0.142 0.000 0.992 287 L CA -0.663 54.261 54.840 0.139 0.000 0.817 287 L CB 2.100 44.236 42.059 0.128 0.000 1.350 287 L HN 0.114 nan 8.230 nan 0.000 0.411 288 G N 0.514 109.392 108.800 0.130 0.000 2.400 288 G HA2 0.852 4.812 3.960 -0.000 0.000 0.333 288 G HA3 0.852 4.812 3.960 -0.000 0.000 0.333 288 G C -1.291 173.666 174.900 0.095 0.000 1.143 288 G CA -0.067 45.102 45.100 0.115 0.000 0.914 288 G HN 0.825 nan 8.290 nan 0.000 0.480 289 A N -0.248 122.677 122.820 0.176 0.000 2.588 289 A HA 1.051 5.371 4.320 -0.000 0.000 0.290 289 A C -0.094 177.659 177.584 0.281 0.000 1.136 289 A CA -0.084 52.085 52.037 0.221 0.000 0.681 289 A CB 1.635 20.748 19.000 0.189 0.000 1.282 289 A HN 2.303 nan 8.150 nan 0.000 0.421 290 G N -0.750 108.217 108.800 0.279 0.000 2.328 290 G HA2 0.541 4.501 3.960 -0.000 0.000 0.295 290 G HA3 0.541 4.501 3.960 -0.000 0.000 0.295 290 G C -1.283 173.783 174.900 0.277 0.000 1.413 290 G CA -0.844 44.420 45.100 0.273 0.000 0.817 290 G HN 0.612 nan 8.290 nan 0.000 0.546 291 M N 1.144 120.881 119.600 0.228 0.000 2.216 291 M HA 0.344 4.824 4.480 -0.000 0.000 0.356 291 M C 0.667 177.090 176.300 0.205 0.000 1.205 291 M CA -0.565 54.867 55.300 0.220 0.000 1.122 291 M CB 1.120 33.814 32.600 0.157 0.000 1.571 291 M HN 0.271 nan 8.290 nan 0.000 0.464 292 V N 3.236 123.257 119.914 0.178 0.000 2.872 292 V HA -0.044 4.076 4.120 -0.000 0.000 0.307 292 V C 0.777 176.979 176.094 0.180 0.000 1.072 292 V CA -0.158 62.245 62.300 0.173 0.000 1.148 292 V CB 0.092 31.964 31.823 0.082 0.000 0.954 292 V HN 0.671 nan 8.190 nan 0.000 0.490 293 H N 6.670 125.815 119.070 0.125 0.000 2.722 293 H HA 0.174 4.730 4.556 -0.000 0.000 0.328 293 H C -1.815 173.567 175.328 0.090 0.000 1.067 293 H CA -1.961 54.153 56.048 0.109 0.000 1.447 293 H CB 1.811 31.645 29.762 0.120 0.000 1.469 293 H HN 0.353 nan 8.280 nan 0.000 0.544 294 P HA -0.205 nan 4.420 nan 0.000 0.218 294 P C 0.987 178.445 177.300 0.263 0.000 1.152 294 P CA 1.493 64.666 63.100 0.121 0.000 0.857 294 P CB 0.439 32.138 31.700 -0.001 0.000 0.787 295 N N -1.403 117.607 118.700 0.517 0.000 2.244 295 N HA -0.083 4.657 4.740 -0.000 0.000 0.183 295 N C 1.625 177.241 175.510 0.177 0.000 1.016 295 N CA 0.752 53.969 53.050 0.279 0.000 0.866 295 N CB -1.028 37.555 38.487 0.160 0.000 0.980 295 N HN 0.013 nan 8.380 nan 0.000 0.430 296 V N 1.138 121.165 119.914 0.189 0.000 2.358 296 V HA -0.128 3.992 4.120 -0.000 0.000 0.246 296 V C 2.270 178.427 176.094 0.105 0.000 1.047 296 V CA 1.082 63.451 62.300 0.116 0.000 1.035 296 V CB -0.455 31.443 31.823 0.125 0.000 0.658 296 V HN 0.229 nan 8.190 nan 0.000 0.452 297 L N -0.407 120.887 121.223 0.118 0.000 1.994 297 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 297 L C 2.754 179.736 176.870 0.186 0.000 1.071 297 L CA 1.547 56.456 54.840 0.115 0.000 0.745 297 L CB -0.715 41.406 42.059 0.103 0.000 0.892 297 L HN 0.312 nan 8.230 nan 0.000 0.431 298 E N -0.306 119.994 120.200 0.166 0.000 2.153 298 E HA -0.216 4.134 4.350 -0.000 0.000 0.194 298 E C 2.172 178.854 176.600 0.136 0.000 0.988 298 E CA 1.269 57.759 56.400 0.150 0.000 0.811 298 E CB -0.181 29.597 29.700 0.130 0.000 0.746 298 E HN 0.530 nan 8.360 nan 0.000 0.466 299 M N -0.065 119.617 119.600 0.136 0.000 2.394 299 M HA -0.035 4.445 4.480 -0.000 0.000 0.264 299 M C 2.063 178.459 176.300 0.159 0.000 1.073 299 M CA 0.956 56.339 55.300 0.139 0.000 1.111 299 M CB 0.084 32.760 32.600 0.127 0.000 1.401 299 M HN 0.034 nan 8.290 nan 0.000 0.448 300 A N -0.844 122.078 122.820 0.170 0.000 2.072 300 A HA 0.332 4.652 4.320 -0.000 0.000 0.216 300 A C 1.654 179.344 177.584 0.176 0.000 1.156 300 A CA 1.124 53.281 52.037 0.201 0.000 0.701 300 A CB -0.265 18.871 19.000 0.227 0.000 0.816 300 A HN 0.567 nan 8.150 nan 0.000 0.458 301 G N -2.702 106.183 108.800 0.142 0.000 2.198 301 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.156 301 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.156 301 G C -0.118 174.730 174.900 -0.086 0.000 1.012 301 G CA -0.307 44.795 45.100 0.003 0.000 0.692 301 G HN 0.228 nan 8.290 nan 0.000 0.492 302 F N 1.406 121.343 119.950 -0.022 0.000 2.399 302 F HA 0.541 5.068 4.527 -0.000 0.000 0.334 302 F C 0.437 176.270 175.800 0.055 0.000 1.097 302 F CA -0.694 57.283 58.000 -0.038 0.000 1.076 302 F CB 1.424 40.356 39.000 -0.113 0.000 1.162 302 F HN -0.030 nan 8.300 nan 0.000 0.495 303 D N 1.272 121.855 120.400 0.304 0.000 2.365 303 D HA 0.054 4.693 4.640 -0.000 0.000 0.237 303 D C 0.801 177.276 176.300 0.292 0.000 1.190 303 D CA 0.000 54.154 54.000 0.256 0.000 0.867 303 D CB 0.948 41.874 40.800 0.210 0.000 1.050 303 D HN 0.498 nan 8.370 nan 0.000 0.491 304 S N 2.378 118.200 115.700 0.203 0.000 2.607 304 S HA -0.058 4.412 4.470 -0.000 0.000 0.224 304 S C 1.091 175.755 174.600 0.106 0.000 0.969 304 S CA 0.101 58.398 58.200 0.161 0.000 0.927 304 S CB -0.373 62.899 63.200 0.119 0.000 0.772 304 S HN 0.504 nan 8.310 nan 0.000 0.533 305 N N 1.238 119.995 118.700 0.095 0.000 2.416 305 N HA 0.076 4.816 4.740 -0.000 0.000 0.177 305 N C 1.755 177.284 175.510 0.032 0.000 1.036 305 N CA 0.793 53.876 53.050 0.055 0.000 0.901 305 N CB 0.070 38.585 38.487 0.046 0.000 0.976 305 N HN 0.474 nan 8.380 nan 0.000 0.444 306 E N -0.566 119.662 120.200 0.046 0.000 2.290 306 E HA 0.084 4.434 4.350 -0.000 0.000 0.199 306 E C -0.466 176.022 176.600 -0.187 0.000 0.912 306 E CA 0.174 56.528 56.400 -0.077 0.000 0.924 306 E CB 0.459 30.095 29.700 -0.107 0.000 0.901 306 E HN 0.272 nan 8.360 nan 0.000 0.487 307 Y N 1.189 121.541 120.300 0.086 0.000 2.323 307 Y HA 0.159 4.709 4.550 -0.000 0.000 0.331 307 Y C 0.581 176.490 175.900 0.014 0.000 1.092 307 Y CA -0.599 57.539 58.100 0.064 0.000 1.150 307 Y CB 1.509 40.049 38.460 0.133 0.000 1.200 307 Y HN -0.118 nan 8.280 nan 0.000 0.472 308 S N 1.155 116.932 115.700 0.128 0.000 2.726 308 S HA 0.985 5.455 4.470 -0.000 0.000 0.308 308 S C -0.275 174.338 174.600 0.022 0.000 1.115 308 S CA -0.621 57.623 58.200 0.073 0.000 0.965 308 S CB 2.093 65.330 63.200 0.062 0.000 1.145 308 S HN 0.920 nan 8.310 nan 0.000 0.532 309 G N -0.170 108.637 108.800 0.012 0.000 2.690 309 G HA2 0.683 4.643 3.960 -0.000 0.000 0.291 309 G HA3 0.683 4.643 3.960 -0.000 0.000 0.291 309 G C -1.479 173.461 174.900 0.067 0.000 1.403 309 G CA -0.914 44.146 45.100 -0.068 0.000 0.864 309 G HN 1.030 nan 8.290 nan 0.000 0.480 310 F N -0.761 119.230 119.950 0.068 0.000 2.588 310 F HA 0.955 5.482 4.527 -0.000 0.000 0.314 310 F C -0.172 175.707 175.800 0.132 0.000 1.069 310 F CA -1.827 56.245 58.000 0.121 0.000 0.931 310 F CB 1.725 40.818 39.000 0.155 0.000 1.260 310 F HN 0.890 nan 8.300 nan 0.000 0.465 311 A N 2.000 125.118 122.820 0.496 0.000 2.569 311 A HA 0.969 5.289 4.320 -0.000 0.000 0.290 311 A C -1.711 176.103 177.584 0.384 0.000 1.136 311 A CA -0.635 51.556 52.037 0.257 0.000 0.710 311 A CB 1.704 20.719 19.000 0.025 0.000 1.303 311 A HN 1.471 nan 8.150 nan 0.000 0.413 312 F N -2.217 117.785 119.950 0.087 0.000 2.741 312 F HA 0.821 5.348 4.527 -0.000 0.000 0.311 312 F C -0.161 175.625 175.800 -0.024 0.000 1.149 312 F CA -0.360 57.663 58.000 0.038 0.000 0.930 312 F CB 1.021 40.062 39.000 0.068 0.000 1.312 312 F HN 1.141 nan 8.300 nan 0.000 0.450 313 G N 1.073 109.955 108.800 0.136 0.000 2.660 313 G HA2 0.758 4.718 3.960 -0.000 0.000 0.294 313 G HA3 0.758 4.718 3.960 -0.000 0.000 0.294 313 G C -1.723 173.269 174.900 0.154 0.000 1.369 313 G CA -0.974 44.149 45.100 0.038 0.000 0.912 313 G HN 1.183 nan 8.290 nan 0.000 0.479 314 M N -0.008 119.668 119.600 0.127 0.000 2.644 314 M HA 0.750 5.230 4.480 -0.000 0.000 0.273 314 M C -0.699 175.673 176.300 0.120 0.000 1.253 314 M CA -1.025 54.360 55.300 0.140 0.000 0.852 314 M CB 2.154 34.852 32.600 0.164 0.000 1.708 314 M HN 0.874 nan 8.290 nan 0.000 0.471 315 G N 1.118 109.992 108.800 0.125 0.000 2.588 315 G HA2 0.600 4.560 3.960 -0.000 0.000 0.312 315 G HA3 0.600 4.560 3.960 -0.000 0.000 0.312 315 G C -2.696 172.258 174.900 0.090 0.000 1.257 315 G CA -1.508 43.671 45.100 0.132 0.000 0.994 315 G HN 0.520 nan 8.290 nan 0.000 0.498 316 P HA -0.142 nan 4.420 nan 0.000 0.216 316 P C 0.931 178.193 177.300 -0.063 0.000 1.150 316 P CA 1.218 64.304 63.100 -0.024 0.000 0.843 316 P CB 0.442 32.100 31.700 -0.070 0.000 0.787 317 D N -0.984 119.394 120.400 -0.036 0.000 2.078 317 D HA -0.184 4.456 4.640 -0.000 0.000 0.193 317 D C 2.049 178.472 176.300 0.204 0.000 0.990 317 D CA 1.166 55.159 54.000 -0.012 0.000 0.827 317 D CB -0.594 40.316 40.800 0.185 0.000 0.975 317 D HN 0.112 nan 8.370 nan 0.000 0.451 318 R N 0.730 121.321 120.500 0.152 0.000 2.083 318 R HA -0.133 4.207 4.340 -0.000 0.000 0.237 318 R C 2.135 178.541 176.300 0.177 0.000 1.137 318 R CA 1.231 57.418 56.100 0.145 0.000 0.951 318 R CB -0.522 29.832 30.300 0.090 0.000 0.851 318 R HN 0.176 nan 8.270 nan 0.000 0.434 319 I N 1.052 121.717 120.570 0.159 0.000 2.163 319 I HA -0.280 3.890 4.170 -0.000 0.000 0.243 319 I C 2.630 178.853 176.117 0.176 0.000 1.085 319 I CA 1.634 63.049 61.300 0.192 0.000 1.347 319 I CB -0.398 37.657 38.000 0.092 0.000 1.044 319 I HN 0.414 nan 8.210 nan 0.000 0.408 320 A N 0.064 122.980 122.820 0.160 0.000 1.902 320 A HA -0.232 4.088 4.320 -0.000 0.000 0.217 320 A C 2.345 180.196 177.584 0.446 0.000 1.181 320 A CA 1.648 53.855 52.037 0.283 0.000 0.623 320 A CB -0.617 18.543 19.000 0.266 0.000 0.818 320 A HN 0.327 nan 8.150 nan 0.000 0.443 321 M N -0.760 119.113 119.600 0.454 0.000 2.073 321 M HA -0.191 4.289 4.480 -0.000 0.000 0.258 321 M C 2.159 178.623 176.300 0.273 0.000 1.070 321 M CA 1.800 57.307 55.300 0.345 0.000 1.103 321 M CB -0.504 32.243 32.600 0.245 0.000 1.321 321 M HN 0.417 nan 8.290 nan 0.000 0.405 322 L N -0.403 120.964 121.223 0.240 0.000 2.017 322 L HA -0.257 4.083 4.340 -0.000 0.000 0.208 322 L C 2.534 179.593 176.870 0.316 0.000 1.073 322 L CA 1.471 56.455 54.840 0.240 0.000 0.745 322 L CB -0.615 41.560 42.059 0.194 0.000 0.894 322 L HN 0.304 nan 8.230 nan 0.000 0.432 323 K N -0.648 119.887 120.400 0.225 0.000 2.057 323 K HA -0.207 4.113 4.320 -0.000 0.000 0.207 323 K C 1.710 178.283 176.600 -0.045 0.000 1.049 323 K CA 1.730 58.007 56.287 -0.018 0.000 0.931 323 K CB -0.050 32.167 32.500 -0.471 0.000 0.714 323 K HN 0.209 nan 8.250 nan 0.000 0.440 324 Y N -0.836 119.646 120.300 0.303 0.000 2.449 324 Y HA 0.269 4.819 4.550 -0.000 0.000 0.254 324 Y C 1.139 177.191 175.900 0.253 0.000 1.140 324 Y CA 0.197 58.473 58.100 0.293 0.000 1.272 324 Y CB 1.042 39.726 38.460 0.373 0.000 1.114 324 Y HN 0.319 nan 8.280 nan 0.000 0.525 325 G N 1.229 110.237 108.800 0.346 0.000 2.176 325 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.252 325 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.252 325 G C 0.094 175.139 174.900 0.242 0.000 1.024 325 G CA 0.066 45.312 45.100 0.243 0.000 0.755 325 G HN 0.312 nan 8.290 nan 0.000 0.507 326 I N 0.949 121.700 120.570 0.302 0.000 2.618 326 I HA 0.155 4.325 4.170 -0.000 0.000 0.284 326 I C 1.677 177.828 176.117 0.057 0.000 1.146 326 I CA 0.193 61.636 61.300 0.239 0.000 1.425 326 I CB 0.817 38.983 38.000 0.275 0.000 1.383 326 I HN 0.366 nan 8.210 nan 0.000 0.562 327 E N 3.789 123.974 120.200 -0.024 0.000 2.460 327 E HA 0.090 4.440 4.350 -0.000 0.000 0.200 327 E C -0.330 176.087 176.600 -0.305 0.000 1.011 327 E CA 0.148 56.491 56.400 -0.095 0.000 0.912 327 E CB 0.504 30.210 29.700 0.011 0.000 0.953 327 E HN 0.526 nan 8.360 nan 0.000 0.494 328 D N 0.568 120.548 120.400 -0.700 0.000 2.855 328 D HA 0.196 4.836 4.640 -0.000 0.000 0.241 328 D C 0.406 176.209 176.300 -0.828 0.000 1.277 328 D CA -0.619 52.876 54.000 -0.843 0.000 0.918 328 D CB 1.674 41.675 40.800 -1.332 0.000 1.462 328 D HN -0.024 nan 8.370 nan 0.000 0.559 329 I N 3.384 123.713 120.570 -0.402 0.000 2.335 329 I HA -0.195 3.975 4.170 -0.000 0.000 0.251 329 I C 1.800 177.809 176.117 -0.180 0.000 1.129 329 I CA 1.058 62.236 61.300 -0.204 0.000 1.402 329 I CB 0.251 38.296 38.000 0.075 0.000 1.069 329 I HN 0.313 nan 8.210 nan 0.000 0.424 330 R N -0.691 119.712 120.500 -0.162 0.000 2.307 330 R HA -0.103 4.237 4.340 -0.000 0.000 0.199 330 R C 1.753 178.059 176.300 0.009 0.000 1.000 330 R CA 0.469 56.615 56.100 0.076 0.000 1.023 330 R CB -0.196 30.163 30.300 0.099 0.000 0.908 330 R HN 0.367 nan 8.270 nan 0.000 0.473 331 Y N -0.439 119.595 120.300 -0.443 0.000 2.333 331 Y HA -0.139 4.411 4.550 -0.000 0.000 0.290 331 Y C 1.658 177.039 175.900 -0.865 0.000 1.144 331 Y CA 0.250 57.875 58.100 -0.791 0.000 1.228 331 Y CB -0.507 37.218 38.460 -1.226 0.000 0.985 331 Y HN -0.033 nan 8.280 nan 0.000 0.542 332 F N -2.148 117.608 119.950 -0.323 0.000 2.293 332 F HA -0.159 4.368 4.527 -0.000 0.000 0.300 332 F C 1.401 177.035 175.800 -0.277 0.000 1.086 332 F CA 0.838 58.680 58.000 -0.263 0.000 1.375 332 F CB -1.097 37.545 39.000 -0.597 0.000 1.045 332 F HN 0.052 nan 8.300 nan 0.000 0.516 333 Y N -2.123 118.361 120.300 0.307 0.000 2.481 333 Y HA 0.145 4.695 4.550 0.000 0.000 0.247 333 Y C 1.866 177.867 175.900 0.167 0.000 1.151 333 Y CA 0.068 58.304 58.100 0.227 0.000 1.238 333 Y CB -0.310 38.249 38.460 0.165 0.000 1.179 333 Y HN -0.169 nan 8.280 nan 0.000 0.524 334 T N -0.809 113.874 114.554 0.215 0.000 3.035 334 T HA -0.068 4.282 4.350 -0.000 0.000 0.259 334 T C 0.666 175.453 174.700 0.144 0.000 1.078 334 T CA 0.466 62.656 62.100 0.149 0.000 1.132 334 T CB -0.199 68.716 68.868 0.078 0.000 0.900 334 T HN 0.343 nan 8.240 nan 0.000 0.480 335 N N 2.503 121.312 118.700 0.182 0.000 2.727 335 N HA -0.146 4.594 4.740 -0.000 0.000 0.249 335 N C -0.737 174.859 175.510 0.144 0.000 1.048 335 N CA 0.450 53.622 53.050 0.204 0.000 0.714 335 N CB -1.181 37.426 38.487 0.200 0.000 0.959 335 N HN 0.499 nan 8.380 nan 0.000 0.544 336 D N 1.041 121.511 120.400 0.116 0.000 2.520 336 D HA 0.043 4.683 4.640 -0.000 0.000 0.243 336 D C 1.627 178.003 176.300 0.126 0.000 1.160 336 D CA 0.189 54.243 54.000 0.090 0.000 0.877 336 D CB 1.059 41.873 40.800 0.024 0.000 1.150 336 D HN 0.207 nan 8.370 nan 0.000 0.494 337 V N 2.531 122.489 119.914 0.073 0.000 3.141 337 V HA -0.039 4.081 4.120 -0.000 0.000 0.265 337 V C 1.848 177.956 176.094 0.024 0.000 1.126 337 V CA 0.895 63.225 62.300 0.051 0.000 1.141 337 V CB -0.405 31.436 31.823 0.030 0.000 0.743 337 V HN 0.389 nan 8.190 nan 0.000 0.492 338 R N -1.254 119.264 120.500 0.030 0.000 2.276 338 R HA 0.251 4.591 4.340 -0.000 0.000 0.196 338 R C 1.783 178.090 176.300 0.012 0.000 0.961 338 R CA 1.056 57.152 56.100 -0.007 0.000 1.024 338 R CB -0.122 30.167 30.300 -0.018 0.000 0.940 338 R HN 0.643 nan 8.270 nan 0.000 0.480 339 F N 0.729 120.627 119.950 -0.088 0.000 2.188 339 F HA 0.077 4.605 4.527 0.000 0.000 0.289 339 F C 1.627 177.444 175.800 0.029 0.000 1.082 339 F CA 0.849 58.813 58.000 -0.060 0.000 1.282 339 F CB -0.158 38.798 39.000 -0.073 0.000 1.060 339 F HN -0.189 nan 8.300 nan 0.000 0.493 340 L N 0.559 121.743 121.223 -0.065 0.000 1.990 340 L HA -0.235 4.105 4.340 -0.000 0.000 0.213 340 L C 2.117 178.919 176.870 -0.114 0.000 1.072 340 L CA 1.956 56.724 54.840 -0.121 0.000 0.755 340 L CB -0.895 41.170 42.059 0.010 0.000 0.889 340 L HN 0.210 nan 8.230 nan 0.000 0.432 341 E N -0.342 119.792 120.200 -0.109 0.000 2.516 341 E HA -0.168 4.182 4.350 -0.000 0.000 0.199 341 E C 1.968 178.441 176.600 -0.212 0.000 1.069 341 E CA 0.174 56.505 56.400 -0.116 0.000 0.876 341 E CB 0.009 29.664 29.700 -0.075 0.000 0.843 341 E HN 0.583 nan 8.360 nan 0.000 0.530 342 Q N -0.459 119.112 119.800 -0.382 0.000 2.291 342 Q HA -0.074 4.266 4.340 -0.000 0.000 0.205 342 Q C 0.487 176.019 176.000 -0.780 0.000 0.970 342 Q CA 0.795 56.206 55.803 -0.654 0.000 0.876 342 Q CB 0.105 28.282 28.738 -0.936 0.000 0.935 342 Q HN 0.314 nan 8.270 nan 0.000 0.455 343 F N -0.057 119.711 119.950 -0.304 0.000 2.923 343 F HA 0.242 4.769 4.527 -0.000 0.000 0.314 343 F C 1.239 176.934 175.800 -0.176 0.000 1.196 343 F CA -0.335 57.491 58.000 -0.289 0.000 1.320 343 F CB 0.474 39.245 39.000 -0.382 0.000 0.953 343 F HN -0.144 nan 8.300 nan 0.000 0.505 344 K N 0.652 121.026 120.400 -0.043 0.000 2.116 344 K HA 0.148 4.468 4.320 -0.000 0.000 0.203 344 K C 1.215 177.809 176.600 -0.011 0.000 1.052 344 K CA 0.552 56.825 56.287 -0.025 0.000 0.952 344 K CB 0.100 32.571 32.500 -0.049 0.000 0.729 344 K HN 0.275 nan 8.250 nan 0.000 0.446 345 A N 1.414 124.223 122.820 -0.019 0.000 2.264 345 A HA 0.383 4.703 4.320 -0.000 0.000 0.304 345 A C 0.344 177.937 177.584 0.013 0.000 1.100 345 A CA -0.691 51.341 52.037 -0.009 0.000 0.839 345 A CB 0.500 19.486 19.000 -0.022 0.000 1.121 345 A HN 0.048 nan 8.150 nan 0.000 0.496 346 V N -1.159 118.762 119.914 0.011 0.000 3.319 346 V HA 0.479 4.599 4.120 -0.000 0.000 0.303 346 V C -0.101 176.010 176.094 0.029 0.000 1.094 346 V CA -0.252 62.059 62.300 0.018 0.000 1.106 346 V CB 0.311 32.139 31.823 0.008 0.000 1.099 346 V HN 0.887 nan 8.190 nan 0.000 0.476 347 E N 0.845 121.064 120.200 0.031 0.000 2.359 347 E HA 0.605 4.955 4.350 -0.000 0.000 0.266 347 E C -1.272 175.337 176.600 0.015 0.000 0.920 347 E CA -0.492 55.930 56.400 0.037 0.000 0.788 347 E CB 2.164 31.900 29.700 0.060 0.000 1.279 347 E HN 1.027 nan 8.360 nan 0.000 0.438 348 D N -0.938 119.471 120.400 0.015 0.000 3.096 348 D HA 0.295 4.935 4.640 -0.000 0.000 0.277 348 D C 0.131 176.433 176.300 0.003 0.000 1.256 348 D CA -0.730 53.271 54.000 0.002 0.000 1.044 348 D CB 0.643 41.444 40.800 0.002 0.000 1.318 348 D HN 0.212 nan 8.370 nan 0.000 0.622 349 R N -0.275 120.225 120.500 0.001 0.000 2.432 349 R HA 0.479 4.819 4.340 -0.000 0.000 0.260 349 R C 0.952 177.261 176.300 0.016 0.000 0.935 349 R CA 0.091 56.193 56.100 0.005 0.000 1.080 349 R CB 0.538 30.835 30.300 -0.004 0.000 1.155 349 R HN 0.594 nan 8.270 nan 0.000 0.531 350 G N 1.944 110.754 108.800 0.017 0.000 2.591 350 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.278 350 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.278 350 G C -0.351 174.557 174.900 0.014 0.000 1.293 350 G CA 0.256 45.367 45.100 0.019 0.000 0.930 350 G HN 0.346 nan 8.290 nan 0.000 0.562 351 E N 0.000 120.208 120.200 0.014 0.000 2.725 351 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 351 E CA 0.000 56.406 56.400 0.010 0.000 0.976 351 E CB 0.000 29.703 29.700 0.006 0.000 0.812 351 E HN 0.000 nan 8.360 nan 0.000 0.440