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 1w5e_1_F DATA FIRST_RESID 23 DATA SEQUENCE SPEDKELLEY LQQTKAKITV VGCGGAGNNT ITRLKMEGIE GAKTVAINTD DATA SEQUENCE AQQLIRTKAD KKILIGKKLT RGLGAGGNPK IGEEAAKESA EEIKAAIQDS DATA SEQUENCE DMVFITCGLG GGTGTGSAPV VAEISKKIGA LTVAVVTLPF VMEGKVRMKN DATA SEQUENCE AMEGLERLKQ HTDTLVVIPN EKLFEIVPNM PLKLAFKVAD EVLINAVKGL DATA SEQUENCE VELITKDGLI NVDFADVKAV MNNGGLAMIG IGESDSEKRA KEAVSMALNS DATA SEQUENCE PLLDVDIDGA TGALIHVMGP EDLTLEEARE VVATVSSRLD PNATIIYGAT DATA SEQUENCE IDENLENTVR VLLVITGVQS RIEFTDTGLK RK 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 23 S HA 0.000 nan 4.470 nan 0.000 0.327 23 S C 0.000 174.598 174.600 -0.004 0.000 1.055 23 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 23 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 24 P HA -0.087 nan 4.420 nan 0.000 0.220 24 P C 1.306 178.598 177.300 -0.012 0.000 1.144 24 P CA 1.117 64.209 63.100 -0.013 0.000 0.800 24 P CB 0.026 31.718 31.700 -0.012 0.000 0.772 25 E N -0.061 120.138 120.200 -0.001 0.000 2.204 25 E HA -0.207 4.143 4.350 -0.000 0.000 0.195 25 E C 1.389 177.996 176.600 0.011 0.000 0.990 25 E CA 1.119 57.525 56.400 0.010 0.000 0.821 25 E CB -0.449 29.261 29.700 0.017 0.000 0.750 25 E HN 0.272 nan 8.360 nan 0.000 0.477 26 D N 0.149 120.551 120.400 0.003 0.000 2.137 26 D HA -0.077 4.563 4.640 -0.000 0.000 0.202 26 D C 1.771 178.066 176.300 -0.009 0.000 0.970 26 D CA 0.783 54.786 54.000 0.004 0.000 0.837 26 D CB 0.222 41.024 40.800 0.003 0.000 0.981 26 D HN 0.098 nan 8.370 nan 0.000 0.475 27 K N 1.078 121.464 120.400 -0.022 0.000 2.097 27 K HA -0.146 4.173 4.320 -0.000 0.000 0.206 27 K C 1.917 178.475 176.600 -0.069 0.000 1.049 27 K CA 0.767 57.031 56.287 -0.038 0.000 0.933 27 K CB -0.083 32.394 32.500 -0.040 0.000 0.717 27 K HN 0.173 nan 8.250 nan 0.000 0.442 28 E N 0.677 120.825 120.200 -0.087 0.000 2.160 28 E HA -0.204 4.146 4.350 -0.000 0.000 0.195 28 E C 1.482 177.962 176.600 -0.201 0.000 0.991 28 E CA 0.792 57.080 56.400 -0.188 0.000 0.810 28 E CB 0.075 29.679 29.700 -0.159 0.000 0.742 28 E HN 0.134 nan 8.360 nan 0.000 0.466 29 L N 1.126 122.329 121.223 -0.032 0.000 2.362 29 L HA -0.102 4.238 4.340 -0.000 0.000 0.219 29 L C 2.238 179.124 176.870 0.026 0.000 1.134 29 L CA 0.774 55.652 54.840 0.064 0.000 0.807 29 L CB -0.726 41.377 42.059 0.073 0.000 0.927 29 L HN 0.416 nan 8.230 nan 0.000 0.447 30 L N -0.067 121.138 121.223 -0.031 0.000 2.375 30 L HA -0.065 4.275 4.340 -0.000 0.000 0.215 30 L C 2.263 179.100 176.870 -0.054 0.000 1.108 30 L CA 1.293 56.117 54.840 -0.026 0.000 0.830 30 L CB -0.429 41.611 42.059 -0.031 0.000 0.959 30 L HN 0.305 nan 8.230 nan 0.000 0.457 31 E N -0.835 119.283 120.200 -0.138 0.000 2.285 31 E HA -0.201 4.149 4.350 -0.000 0.000 0.194 31 E C 1.689 178.182 176.600 -0.178 0.000 0.997 31 E CA 0.880 57.157 56.400 -0.205 0.000 0.845 31 E CB 0.051 29.545 29.700 -0.342 0.000 0.782 31 E HN 0.465 nan 8.360 nan 0.000 0.491 32 Y N 0.425 120.720 120.300 -0.009 0.000 2.397 32 Y HA 0.142 4.692 4.550 -0.000 0.000 0.292 32 Y C 2.192 178.086 175.900 -0.009 0.000 1.115 32 Y CA 0.293 58.387 58.100 -0.010 0.000 1.208 32 Y CB -0.215 38.239 38.460 -0.008 0.000 1.046 32 Y HN -0.040 nan 8.280 nan 0.000 0.552 33 L N 0.261 121.568 121.223 0.139 0.000 2.642 33 L HA -0.189 4.151 4.340 -0.000 0.000 0.236 33 L C 1.890 178.793 176.870 0.056 0.000 1.169 33 L CA 0.596 55.484 54.840 0.080 0.000 0.851 33 L CB -0.249 41.840 42.059 0.050 0.000 0.968 33 L HN 0.326 nan 8.230 nan 0.000 0.453 34 Q N -0.670 119.165 119.800 0.059 0.000 2.019 34 Q HA -0.078 4.262 4.340 -0.000 0.000 0.195 34 Q C 0.906 176.931 176.000 0.041 0.000 0.981 34 Q CA 0.195 56.018 55.803 0.033 0.000 0.832 34 Q CB -0.290 28.455 28.738 0.011 0.000 0.902 34 Q HN 0.195 nan 8.270 nan 0.000 0.461 35 Q N 0.994 120.835 119.800 0.069 0.000 2.329 35 Q HA -0.212 4.128 4.340 -0.000 0.000 0.325 35 Q C 0.980 176.982 176.000 0.004 0.000 1.228 35 Q CA 1.041 56.873 55.803 0.049 0.000 0.979 35 Q CB -1.662 27.103 28.738 0.044 0.000 1.246 35 Q HN 0.568 nan 8.270 nan 0.000 0.470 36 T N -1.601 112.955 114.554 0.003 0.000 2.795 36 T HA -0.198 4.152 4.350 -0.000 0.000 0.266 36 T C 0.609 175.290 174.700 -0.031 0.000 1.056 36 T CA 2.128 64.222 62.100 -0.010 0.000 1.141 36 T CB 0.122 68.984 68.868 -0.009 0.000 0.840 36 T HN 0.349 nan 8.240 nan 0.000 0.493 37 K N -0.454 119.914 120.400 -0.052 0.000 2.502 37 K HA 0.656 4.976 4.320 -0.000 0.000 0.257 37 K C -1.191 175.310 176.600 -0.165 0.000 0.938 37 K CA -0.699 55.531 56.287 -0.094 0.000 0.819 37 K CB 2.008 34.468 32.500 -0.067 0.000 1.333 37 K HN 0.109 nan 8.250 nan 0.000 0.434 38 A N 2.536 125.180 122.820 -0.294 0.000 2.340 38 A HA 0.332 4.652 4.320 -0.000 0.000 0.268 38 A C -0.739 176.672 177.584 -0.288 0.000 1.100 38 A CA -0.269 51.481 52.037 -0.479 0.000 0.803 38 A CB 0.340 18.642 19.000 -1.163 0.000 1.043 38 A HN 0.651 nan 8.150 nan 0.000 0.488 39 K N 1.691 121.957 120.400 -0.224 0.000 2.266 39 K HA 0.384 4.704 4.320 -0.000 0.000 0.274 39 K C -1.321 175.242 176.600 -0.062 0.000 1.090 39 K CA -0.006 56.217 56.287 -0.108 0.000 0.925 39 K CB 0.545 33.003 32.500 -0.070 0.000 1.225 39 K HN 0.514 nan 8.250 nan 0.000 0.458 40 I N 1.945 122.509 120.570 -0.010 0.000 2.392 40 I HA 0.176 4.346 4.170 -0.000 0.000 0.295 40 I C 0.052 176.229 176.117 0.099 0.000 0.985 40 I CA -0.032 61.319 61.300 0.085 0.000 1.221 40 I CB 2.000 40.106 38.000 0.176 0.000 1.366 40 I HN 0.408 nan 8.210 nan 0.000 0.467 41 T N 5.064 119.697 114.554 0.131 0.000 2.937 41 T HA 0.448 4.798 4.350 -0.000 0.000 0.297 41 T C -0.620 174.185 174.700 0.174 0.000 0.991 41 T CA -0.507 61.660 62.100 0.112 0.000 0.990 41 T CB 1.340 70.243 68.868 0.059 0.000 0.991 41 T HN 0.136 nan 8.240 nan 0.000 0.440 42 V N 4.100 124.106 119.914 0.153 0.000 2.364 42 V HA 0.426 4.545 4.120 -0.000 0.000 0.272 42 V C -0.041 176.110 176.094 0.094 0.000 1.036 42 V CA -0.586 61.809 62.300 0.159 0.000 0.880 42 V CB 1.264 33.129 31.823 0.069 0.000 0.991 42 V HN 0.712 nan 8.190 nan 0.000 0.460 43 V N 4.241 124.215 119.914 0.100 0.000 2.409 43 V HA 0.723 4.843 4.120 -0.000 0.000 0.291 43 V C 0.631 176.754 176.094 0.049 0.000 1.020 43 V CA -0.372 61.964 62.300 0.060 0.000 0.848 43 V CB 1.745 33.599 31.823 0.051 0.000 0.990 43 V HN 0.922 nan 8.190 nan 0.000 0.430 44 G N 3.091 111.908 108.800 0.028 0.000 2.422 44 G HA2 0.509 4.469 3.960 -0.000 0.000 0.317 44 G HA3 0.509 4.469 3.960 -0.000 0.000 0.317 44 G C -0.561 174.343 174.900 0.007 0.000 1.210 44 G CA -0.316 44.793 45.100 0.015 0.000 0.930 44 G HN 0.768 nan 8.290 nan 0.000 0.468 45 C N 1.792 121.095 119.300 0.004 0.000 2.319 45 C HA 0.960 5.420 4.460 -0.000 0.000 0.335 45 C C 1.001 175.985 174.990 -0.011 0.000 1.274 45 C CA 0.395 59.413 59.018 -0.000 0.000 1.806 45 C CB 0.004 27.747 27.740 0.005 0.000 2.329 45 C HN 1.539 nan 8.230 nan 0.000 0.524 46 G N 2.632 111.425 108.800 -0.012 0.000 2.756 46 G HA2 0.203 4.162 3.960 -0.000 0.000 0.678 46 G HA3 0.203 4.162 3.960 -0.000 0.000 0.678 46 G C 0.682 175.564 174.900 -0.029 0.000 1.349 46 G CA -0.107 44.981 45.100 -0.020 0.000 0.847 46 G HN 1.298 nan 8.290 nan 0.000 0.548 47 G N -0.276 108.502 108.800 -0.036 0.000 2.440 47 G HA2 0.210 4.170 3.960 -0.000 0.000 0.218 47 G HA3 0.210 4.170 3.960 -0.000 0.000 0.218 47 G C 2.123 176.983 174.900 -0.067 0.000 1.154 47 G CA 3.041 48.114 45.100 -0.045 0.000 0.767 47 G HN 2.021 nan 8.290 nan 0.000 0.552 48 A N 0.882 123.646 122.820 -0.093 0.000 1.855 48 A HA 0.184 4.504 4.320 -0.000 0.000 0.215 48 A C 2.754 180.293 177.584 -0.074 0.000 1.191 48 A CA 2.120 54.087 52.037 -0.118 0.000 0.613 48 A CB -1.185 17.727 19.000 -0.145 0.000 0.829 48 A HN 0.546 nan 8.150 nan 0.000 0.442 49 G N -0.269 108.500 108.800 -0.052 0.000 2.422 49 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.218 49 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.218 49 G C 1.373 176.258 174.900 -0.024 0.000 1.146 49 G CA 1.266 46.347 45.100 -0.031 0.000 0.769 49 G HN 0.555 nan 8.290 nan 0.000 0.547 50 N N 0.676 119.361 118.700 -0.025 0.000 2.120 50 N HA -0.102 4.638 4.740 -0.000 0.000 0.188 50 N C 1.979 177.477 175.510 -0.021 0.000 1.024 50 N CA 1.265 54.304 53.050 -0.018 0.000 0.852 50 N CB -0.388 38.089 38.487 -0.017 0.000 1.003 50 N HN 0.375 nan 8.380 nan 0.000 0.424 51 N N -0.211 118.470 118.700 -0.032 0.000 2.084 51 N HA -0.098 4.642 4.740 -0.000 0.000 0.190 51 N C 1.353 176.847 175.510 -0.027 0.000 1.030 51 N CA 1.688 54.719 53.050 -0.031 0.000 0.849 51 N CB -0.414 38.044 38.487 -0.048 0.000 1.012 51 N HN 0.100 nan 8.380 nan 0.000 0.423 52 T N 1.138 115.672 114.554 -0.032 0.000 2.674 52 T HA -0.053 4.297 4.350 -0.000 0.000 0.265 52 T C 1.790 176.477 174.700 -0.023 0.000 1.039 52 T CA 1.030 63.113 62.100 -0.029 0.000 1.150 52 T CB -0.208 68.641 68.868 -0.032 0.000 0.864 52 T HN 0.151 nan 8.240 nan 0.000 0.427 53 I N 1.882 122.441 120.570 -0.018 0.000 2.145 53 I HA -0.201 3.969 4.170 -0.000 0.000 0.244 53 I C 2.640 178.750 176.117 -0.012 0.000 1.075 53 I CA 1.651 62.943 61.300 -0.013 0.000 1.332 53 I CB -1.893 36.104 38.000 -0.005 0.000 1.033 53 I HN 0.282 nan 8.210 nan 0.000 0.410 54 T N 0.598 115.145 114.554 -0.011 0.000 2.699 54 T HA -0.210 4.139 4.350 -0.000 0.000 0.268 54 T C 2.124 176.818 174.700 -0.010 0.000 1.036 54 T CA 1.255 63.350 62.100 -0.009 0.000 1.147 54 T CB -0.162 68.701 68.868 -0.008 0.000 0.862 54 T HN 0.270 nan 8.240 nan 0.000 0.446 55 R N 0.375 120.868 120.500 -0.012 0.000 2.070 55 R HA 0.020 4.359 4.340 -0.000 0.000 0.232 55 R C 2.562 178.853 176.300 -0.015 0.000 1.138 55 R CA 1.173 57.265 56.100 -0.013 0.000 0.936 55 R CB -0.787 29.504 30.300 -0.015 0.000 0.839 55 R HN 0.390 nan 8.270 nan 0.000 0.429 56 L N 0.864 122.074 121.223 -0.021 0.000 2.051 56 L HA -0.270 4.070 4.340 -0.000 0.000 0.214 56 L C 2.596 179.456 176.870 -0.017 0.000 1.076 56 L CA 1.605 56.430 54.840 -0.024 0.000 0.758 56 L CB -0.503 41.536 42.059 -0.033 0.000 0.890 56 L HN 0.131 nan 8.230 nan 0.000 0.433 57 K N 0.335 120.728 120.400 -0.012 0.000 2.001 57 K HA -0.141 4.179 4.320 -0.000 0.000 0.208 57 K C 2.065 178.661 176.600 -0.006 0.000 1.048 57 K CA 1.647 57.929 56.287 -0.008 0.000 0.932 57 K CB -0.167 32.330 32.500 -0.005 0.000 0.715 57 K HN 0.120 nan 8.250 nan 0.000 0.437 58 M N 0.116 119.712 119.600 -0.006 0.000 2.077 58 M HA -0.116 4.364 4.480 -0.000 0.000 0.261 58 M C 1.875 178.172 176.300 -0.005 0.000 1.070 58 M CA 1.768 57.065 55.300 -0.005 0.000 1.125 58 M CB -0.296 32.301 32.600 -0.004 0.000 1.339 58 M HN 0.180 nan 8.290 nan 0.000 0.409 59 E N 0.249 120.445 120.200 -0.007 0.000 2.516 59 E HA 0.085 4.435 4.350 -0.000 0.000 0.199 59 E C 0.331 176.927 176.600 -0.007 0.000 1.069 59 E CA 0.092 56.488 56.400 -0.008 0.000 0.876 59 E CB -0.095 29.599 29.700 -0.010 0.000 0.843 59 E HN 0.600 nan 8.360 nan 0.000 0.530 60 G N 1.818 110.613 108.800 -0.008 0.000 3.129 60 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.686 60 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.686 60 G C -0.768 174.126 174.900 -0.009 0.000 0.989 60 G CA -0.307 44.789 45.100 -0.007 0.000 0.810 60 G HN 0.156 nan 8.290 nan 0.000 0.539 61 I N 1.564 122.127 120.570 -0.011 0.000 2.382 61 I HA 0.564 4.734 4.170 -0.000 0.000 0.286 61 I C 0.311 176.423 176.117 -0.009 0.000 1.002 61 I CA -1.287 60.004 61.300 -0.016 0.000 1.135 61 I CB 1.472 39.457 38.000 -0.026 0.000 1.288 61 I HN 0.646 nan 8.210 nan 0.000 0.448 62 E N 5.800 125.997 120.200 -0.005 0.000 2.417 62 E HA 0.344 4.694 4.350 -0.000 0.000 0.261 62 E C 1.077 177.677 176.600 0.000 0.000 1.000 62 E CA 0.872 57.272 56.400 -0.000 0.000 0.919 62 E CB 0.304 30.007 29.700 0.005 0.000 0.955 62 E HN 1.000 nan 8.360 nan 0.000 0.455 63 G N 2.925 111.725 108.800 -0.000 0.000 2.321 63 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.287 63 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.287 63 G C -0.102 174.803 174.900 0.008 0.000 1.018 63 G CA 0.439 45.538 45.100 -0.001 0.000 0.855 63 G HN 0.696 nan 8.290 nan 0.000 0.507 64 A N -0.632 122.195 122.820 0.011 0.000 2.398 64 A HA 0.768 5.088 4.320 -0.000 0.000 0.301 64 A C -0.062 177.535 177.584 0.021 0.000 1.041 64 A CA -0.183 51.870 52.037 0.027 0.000 0.711 64 A CB 1.304 20.319 19.000 0.025 0.000 1.240 64 A HN 0.566 nan 8.150 nan 0.000 0.420 65 K N 1.667 122.085 120.400 0.030 0.000 2.205 65 K HA 0.494 4.814 4.320 -0.000 0.000 0.279 65 K C -0.306 176.312 176.600 0.030 0.000 1.027 65 K CA 0.038 56.339 56.287 0.023 0.000 0.932 65 K CB 0.642 33.155 32.500 0.021 0.000 1.032 65 K HN 0.772 nan 8.250 nan 0.000 0.466 66 T N 0.235 114.801 114.554 0.019 0.000 2.758 66 T HA 0.434 4.784 4.350 -0.000 0.000 0.285 66 T C -0.467 174.244 174.700 0.017 0.000 0.981 66 T CA -0.843 61.268 62.100 0.019 0.000 0.965 66 T CB 1.269 70.142 68.868 0.007 0.000 0.927 66 T HN 0.193 nan 8.240 nan 0.000 0.448 67 V N 2.578 122.505 119.914 0.022 0.000 2.444 67 V HA 0.774 4.894 4.120 -0.000 0.000 0.294 67 V C 0.006 176.110 176.094 0.015 0.000 1.022 67 V CA -0.958 61.353 62.300 0.017 0.000 0.850 67 V CB 1.446 33.281 31.823 0.020 0.000 0.992 67 V HN 1.253 nan 8.190 nan 0.000 0.426 68 A N 6.870 129.695 122.820 0.009 0.000 2.291 68 A HA 0.889 5.209 4.320 -0.000 0.000 0.311 68 A C -0.580 177.006 177.584 0.004 0.000 1.224 68 A CA -0.513 51.527 52.037 0.006 0.000 0.821 68 A CB 0.735 19.736 19.000 0.002 0.000 1.172 68 A HN 1.013 nan 8.150 nan 0.000 0.494 69 I N 0.625 121.197 120.570 0.004 0.000 2.406 69 I HA 0.650 4.820 4.170 -0.000 0.000 0.290 69 I C -0.661 175.456 176.117 0.000 0.000 0.999 69 I CA -0.564 60.738 61.300 0.003 0.000 1.124 69 I CB 1.760 39.762 38.000 0.004 0.000 1.289 69 I HN 0.669 nan 8.210 nan 0.000 0.441 70 N N 2.900 121.600 118.700 -0.001 0.000 2.629 70 N HA 0.394 5.134 4.740 -0.000 0.000 0.279 70 N C -0.152 175.358 175.510 -0.001 0.000 1.344 70 N CA -0.653 52.396 53.050 -0.002 0.000 0.789 70 N CB 2.695 41.180 38.487 -0.004 0.000 1.508 70 N HN 0.677 nan 8.380 nan 0.000 0.516 71 T N -0.978 113.576 114.554 -0.001 0.000 3.044 71 T HA 0.116 4.465 4.350 -0.000 0.000 0.260 71 T C -1.083 173.618 174.700 0.001 0.000 1.019 71 T CA 0.068 62.169 62.100 0.001 0.000 0.921 71 T CB -0.138 68.731 68.868 0.002 0.000 1.053 71 T HN 0.407 nan 8.240 nan 0.000 0.533 72 D N 1.039 121.439 120.400 0.000 0.000 2.460 72 D HA 0.508 5.148 4.640 -0.000 0.000 0.232 72 D C 1.209 177.510 176.300 0.001 0.000 1.079 72 D CA -0.144 53.857 54.000 0.001 0.000 0.864 72 D CB 1.604 42.405 40.800 0.001 0.000 1.048 72 D HN 0.186 nan 8.370 nan 0.000 0.523 73 A N 4.140 126.961 122.820 0.002 0.000 1.884 73 A HA -0.270 4.050 4.320 -0.000 0.000 0.219 73 A C 1.950 179.536 177.584 0.002 0.000 1.197 73 A CA 1.862 53.900 52.037 0.002 0.000 0.637 73 A CB -0.624 18.378 19.000 0.002 0.000 0.827 73 A HN 0.731 nan 8.150 nan 0.000 0.450 74 Q N -1.043 118.759 119.800 0.003 0.000 2.077 74 Q HA -0.316 4.024 4.340 -0.000 0.000 0.206 74 Q C 2.345 178.346 176.000 0.003 0.000 0.989 74 Q CA 2.246 58.051 55.803 0.003 0.000 0.853 74 Q CB -0.183 28.558 28.738 0.005 0.000 0.907 74 Q HN 0.822 nan 8.270 nan 0.000 0.418 75 Q N -0.322 119.479 119.800 0.002 0.000 2.020 75 Q HA -0.175 4.165 4.340 -0.000 0.000 0.202 75 Q C 2.143 178.143 176.000 -0.002 0.000 0.982 75 Q CA 1.327 57.130 55.803 -0.001 0.000 0.838 75 Q CB -0.116 28.620 28.738 -0.003 0.000 0.899 75 Q HN 0.344 nan 8.270 nan 0.000 0.423 76 L N 0.690 121.913 121.223 -0.001 0.000 2.187 76 L HA -0.204 4.136 4.340 -0.000 0.000 0.213 76 L C 1.843 178.713 176.870 -0.000 0.000 1.100 76 L CA 1.298 56.137 54.840 -0.001 0.000 0.765 76 L CB -0.342 41.716 42.059 -0.001 0.000 0.904 76 L HN 0.286 nan 8.230 nan 0.000 0.437 77 I N 0.386 120.957 120.570 0.000 0.000 2.163 77 I HA -0.242 3.927 4.170 -0.000 0.000 0.240 77 I C 2.196 178.313 176.117 0.001 0.000 1.081 77 I CA 1.479 62.780 61.300 0.001 0.000 1.353 77 I CB -1.040 36.961 38.000 0.002 0.000 1.054 77 I HN 0.452 nan 8.210 nan 0.000 0.407 78 R N 0.597 121.098 120.500 0.001 0.000 2.340 78 R HA 0.097 4.437 4.340 -0.000 0.000 0.215 78 R C -0.078 176.222 176.300 -0.000 0.000 1.017 78 R CA 0.219 56.320 56.100 0.001 0.000 1.111 78 R CB -0.741 29.560 30.300 0.002 0.000 1.049 78 R HN 0.102 nan 8.270 nan 0.000 0.490 79 T N 1.210 115.763 114.554 -0.001 0.000 2.859 79 T HA 0.297 4.647 4.350 -0.000 0.000 0.281 79 T C -0.588 174.111 174.700 -0.002 0.000 1.005 79 T CA -0.630 61.468 62.100 -0.003 0.000 1.025 79 T CB 1.894 70.760 68.868 -0.004 0.000 0.977 79 T HN 0.130 nan 8.240 nan 0.000 0.458 80 K N 1.850 122.248 120.400 -0.002 0.000 2.265 80 K HA 0.772 5.092 4.320 -0.000 0.000 0.267 80 K C -0.656 175.943 176.600 -0.002 0.000 0.994 80 K CA -0.634 55.652 56.287 -0.002 0.000 0.860 80 K CB 1.776 34.274 32.500 -0.002 0.000 1.099 80 K HN 0.701 nan 8.250 nan 0.000 0.448 81 A N 1.988 124.808 122.820 -0.000 0.000 2.581 81 A HA 0.292 4.612 4.320 -0.000 0.000 0.290 81 A C -0.459 177.126 177.584 0.002 0.000 1.119 81 A CA -0.696 51.342 52.037 0.001 0.000 0.670 81 A CB 0.951 19.953 19.000 0.002 0.000 1.280 81 A HN 0.632 nan 8.150 nan 0.000 0.425 82 D N -0.233 120.169 120.400 0.003 0.000 2.137 82 D HA 0.060 4.700 4.640 -0.000 0.000 0.202 82 D C 0.225 176.527 176.300 0.004 0.000 0.970 82 D CA 1.581 55.583 54.000 0.004 0.000 0.837 82 D CB 0.252 41.055 40.800 0.005 0.000 0.981 82 D HN 0.334 nan 8.370 nan 0.000 0.475 83 K N 0.656 121.059 120.400 0.005 0.000 2.507 83 K HA 0.286 4.606 4.320 -0.000 0.000 0.251 83 K C -1.187 175.416 176.600 0.004 0.000 0.943 83 K CA -0.489 55.800 56.287 0.004 0.000 0.794 83 K CB 1.834 34.337 32.500 0.005 0.000 1.188 83 K HN -0.302 nan 8.250 nan 0.000 0.428 84 K N 3.736 124.138 120.400 0.003 0.000 2.166 84 K HA 0.623 4.942 4.320 -0.000 0.000 0.245 84 K C -0.529 176.073 176.600 0.002 0.000 0.967 84 K CA -0.922 55.367 56.287 0.002 0.000 0.863 84 K CB 1.448 33.949 32.500 0.001 0.000 1.107 84 K HN 0.516 nan 8.250 nan 0.000 0.436 85 I N 2.632 123.203 120.570 0.002 0.000 2.586 85 I HA 0.123 4.293 4.170 -0.000 0.000 0.288 85 I C -1.398 174.720 176.117 0.001 0.000 1.147 85 I CA -0.844 60.457 61.300 0.002 0.000 1.047 85 I CB 1.862 39.863 38.000 0.002 0.000 1.244 85 I HN 0.313 nan 8.210 nan 0.000 0.429 86 L N 8.296 129.520 121.223 0.001 0.000 2.270 86 L HA 0.529 4.869 4.340 -0.000 0.000 0.286 86 L C -0.015 176.856 176.870 0.001 0.000 1.059 86 L CA -0.124 54.717 54.840 0.001 0.000 0.839 86 L CB 0.334 42.393 42.059 0.001 0.000 1.221 86 L HN 0.467 nan 8.230 nan 0.000 0.431 87 I N 1.612 122.182 120.570 0.001 0.000 2.834 87 I HA 0.705 4.875 4.170 -0.000 0.000 0.305 87 I C 1.110 177.227 176.117 0.001 0.000 1.008 87 I CA -0.341 60.959 61.300 0.001 0.000 1.273 87 I CB 1.043 39.043 38.000 0.001 0.000 1.432 87 I HN 0.764 nan 8.210 nan 0.000 0.557 88 G N 3.487 112.288 108.800 0.001 0.000 2.338 88 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.296 88 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.296 88 G C 0.706 175.607 174.900 0.002 0.000 1.040 88 G CA 0.271 45.372 45.100 0.002 0.000 1.004 88 G HN 0.775 nan 8.290 nan 0.000 0.509 89 K N -0.165 120.236 120.400 0.001 0.000 2.020 89 K HA -0.115 4.205 4.320 -0.000 0.000 0.212 89 K C 2.521 179.122 176.600 0.002 0.000 1.050 89 K CA 1.857 58.145 56.287 0.002 0.000 0.929 89 K CB -0.256 32.245 32.500 0.001 0.000 0.714 89 K HN 0.462 nan 8.250 nan 0.000 0.443 90 K N 0.953 121.354 120.400 0.002 0.000 1.975 90 K HA -0.123 4.197 4.320 -0.000 0.000 0.224 90 K C 2.212 178.814 176.600 0.003 0.000 1.038 90 K CA 1.011 57.300 56.287 0.002 0.000 1.009 90 K CB -1.026 31.475 32.500 0.002 0.000 0.750 90 K HN -0.096 nan 8.250 nan 0.000 0.445 91 L N 0.269 121.493 121.223 0.003 0.000 2.054 91 L HA -0.269 4.071 4.340 -0.000 0.000 0.240 91 L C 1.009 177.881 176.870 0.004 0.000 1.107 91 L CA 1.934 56.776 54.840 0.004 0.000 0.833 91 L CB -1.783 40.278 42.059 0.004 0.000 0.929 91 L HN 0.236 nan 8.230 nan 0.000 0.447 92 T N 1.151 115.707 114.554 0.004 0.000 2.817 92 T HA 0.198 4.548 4.350 -0.000 0.000 0.293 92 T C 0.721 175.424 174.700 0.004 0.000 0.964 92 T CA -0.614 61.489 62.100 0.004 0.000 1.085 92 T CB 0.788 69.659 68.868 0.004 0.000 0.921 92 T HN 0.107 nan 8.240 nan 0.000 0.502 93 R N 2.365 122.868 120.500 0.004 0.000 3.907 93 R HA 0.237 4.577 4.340 -0.000 0.000 0.241 93 R C 1.436 177.738 176.300 0.004 0.000 1.784 93 R CA -0.221 55.881 56.100 0.004 0.000 1.509 93 R CB -1.058 29.245 30.300 0.004 0.000 1.275 93 R HN 1.079 nan 8.270 nan 0.000 0.642 94 G N 0.495 109.297 108.800 0.004 0.000 2.160 94 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.251 94 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.251 94 G C 0.458 175.361 174.900 0.004 0.000 1.008 94 G CA 0.104 45.206 45.100 0.003 0.000 0.724 94 G HN 0.477 nan 8.290 nan 0.000 0.514 95 L N -0.211 121.015 121.223 0.005 0.000 2.808 95 L HA 0.515 4.855 4.340 -0.000 0.000 0.246 95 L C 1.360 178.234 176.870 0.006 0.000 1.153 95 L CA 0.221 55.065 54.840 0.006 0.000 0.956 95 L CB 0.136 42.199 42.059 0.007 0.000 1.270 95 L HN 1.107 nan 8.230 nan 0.000 0.528 96 G N 0.190 108.993 108.800 0.005 0.000 2.692 96 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.686 96 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.686 96 G C 0.203 175.107 174.900 0.007 0.000 1.243 96 G CA -0.374 44.730 45.100 0.005 0.000 0.782 96 G HN 0.129 nan 8.290 nan 0.000 0.625 97 A N 0.621 123.445 122.820 0.006 0.000 2.276 97 A HA 0.602 4.922 4.320 -0.000 0.000 0.212 97 A C 2.334 179.924 177.584 0.010 0.000 1.230 97 A CA 1.431 53.472 52.037 0.008 0.000 0.844 97 A CB -0.817 18.187 19.000 0.007 0.000 0.860 97 A HN 2.917 nan 8.150 nan 0.000 0.486 98 G N -0.799 108.008 108.800 0.011 0.000 2.421 98 G HA2 0.080 4.040 3.960 -0.000 0.000 0.300 98 G HA3 0.080 4.040 3.960 -0.000 0.000 0.300 98 G C 1.405 176.314 174.900 0.016 0.000 0.974 98 G CA 0.817 45.926 45.100 0.014 0.000 1.062 98 G HN 2.062 nan 8.290 nan 0.000 0.514 99 G N -1.014 107.795 108.800 0.016 0.000 2.168 99 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.257 99 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.257 99 G C 0.302 175.211 174.900 0.015 0.000 0.997 99 G CA 0.692 45.802 45.100 0.017 0.000 0.708 99 G HN 1.377 nan 8.290 nan 0.000 0.520 100 N N 0.519 119.227 118.700 0.013 0.000 2.485 100 N HA 0.408 5.148 4.740 -0.000 0.000 0.243 100 N C -0.952 174.564 175.510 0.011 0.000 0.987 100 N CA -2.001 51.056 53.050 0.012 0.000 0.940 100 N CB 1.709 40.203 38.487 0.011 0.000 1.122 100 N HN -0.020 nan 8.380 nan 0.000 0.509 101 P HA -0.138 nan 4.420 nan 0.000 0.216 101 P C 0.905 178.213 177.300 0.013 0.000 1.153 101 P CA 1.664 64.771 63.100 0.012 0.000 0.858 101 P CB 0.424 32.131 31.700 0.012 0.000 0.789 102 K N -0.688 119.720 120.400 0.013 0.000 2.044 102 K HA -0.163 4.157 4.320 -0.000 0.000 0.210 102 K C 1.947 178.553 176.600 0.011 0.000 1.049 102 K CA 1.399 57.694 56.287 0.013 0.000 0.927 102 K CB -0.798 31.710 32.500 0.012 0.000 0.713 102 K HN 0.092 nan 8.250 nan 0.000 0.443 103 I N 0.897 121.473 120.570 0.010 0.000 2.264 103 I HA -0.171 3.999 4.170 -0.000 0.000 0.248 103 I C 2.485 178.606 176.117 0.008 0.000 1.111 103 I CA 1.610 62.915 61.300 0.008 0.000 1.382 103 I CB -1.808 36.197 38.000 0.008 0.000 1.060 103 I HN 0.299 nan 8.210 nan 0.000 0.418 104 G N 0.429 109.234 108.800 0.008 0.000 2.404 104 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.215 104 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.215 104 G C 1.589 176.495 174.900 0.009 0.000 1.174 104 G CA 0.791 45.896 45.100 0.008 0.000 0.780 104 G HN 0.493 nan 8.290 nan 0.000 0.537 105 E N 0.392 120.600 120.200 0.012 0.000 2.038 105 E HA -0.220 4.130 4.350 -0.000 0.000 0.195 105 E C 2.230 178.835 176.600 0.008 0.000 1.000 105 E CA 1.569 57.977 56.400 0.014 0.000 0.803 105 E CB -0.303 29.409 29.700 0.019 0.000 0.750 105 E HN 0.598 nan 8.360 nan 0.000 0.448 106 E N 0.000 120.205 120.200 0.008 0.000 2.023 106 E HA -0.252 4.098 4.350 -0.000 0.000 0.196 106 E C 2.035 178.637 176.600 0.003 0.000 1.003 106 E CA 1.290 57.694 56.400 0.005 0.000 0.809 106 E CB -0.306 29.398 29.700 0.006 0.000 0.755 106 E HN 0.370 nan 8.360 nan 0.000 0.449 107 A N 1.091 123.913 122.820 0.004 0.000 1.997 107 A HA -0.243 4.077 4.320 -0.000 0.000 0.221 107 A C 2.328 179.913 177.584 0.001 0.000 1.172 107 A CA 2.196 54.234 52.037 0.002 0.000 0.645 107 A CB -0.870 18.131 19.000 0.003 0.000 0.813 107 A HN 0.469 nan 8.150 nan 0.000 0.454 108 A N 0.031 122.852 122.820 0.001 0.000 1.835 108 A HA -0.163 4.157 4.320 -0.000 0.000 0.215 108 A C 2.087 179.668 177.584 -0.005 0.000 1.199 108 A CA 1.761 53.797 52.037 -0.001 0.000 0.615 108 A CB -0.550 18.450 19.000 0.000 0.000 0.838 108 A HN 0.549 nan 8.150 nan 0.000 0.444 109 K N -0.317 120.079 120.400 -0.006 0.000 2.074 109 K HA -0.231 4.089 4.320 -0.000 0.000 0.209 109 K C 2.089 178.684 176.600 -0.008 0.000 1.048 109 K CA 1.526 57.807 56.287 -0.010 0.000 0.926 109 K CB -0.273 32.221 32.500 -0.009 0.000 0.713 109 K HN 0.720 nan 8.250 nan 0.000 0.444 110 E N 1.013 121.210 120.200 -0.005 0.000 2.086 110 E HA -0.185 4.165 4.350 -0.000 0.000 0.200 110 E C 0.703 177.301 176.600 -0.004 0.000 1.012 110 E CA 1.520 57.918 56.400 -0.004 0.000 0.812 110 E CB 0.085 29.784 29.700 -0.002 0.000 0.743 110 E HN 0.128 nan 8.360 nan 0.000 0.453 111 S N -0.245 115.452 115.700 -0.004 0.000 2.583 111 S HA 0.322 4.792 4.470 -0.000 0.000 0.239 111 S C 0.916 175.512 174.600 -0.007 0.000 0.966 111 S CA 0.198 58.396 58.200 -0.005 0.000 0.973 111 S CB 1.094 64.292 63.200 -0.003 0.000 0.794 111 S HN 0.405 nan 8.310 nan 0.000 0.463 112 A N 1.016 123.830 122.820 -0.010 0.000 2.234 112 A HA -0.092 4.228 4.320 -0.000 0.000 0.216 112 A C 1.999 179.575 177.584 -0.014 0.000 1.167 112 A CA 1.334 53.362 52.037 -0.014 0.000 0.698 112 A CB -0.216 18.773 19.000 -0.019 0.000 0.779 112 A HN 0.398 nan 8.150 nan 0.000 0.475 113 E N -0.066 120.128 120.200 -0.011 0.000 2.132 113 E HA 0.018 4.368 4.350 -0.000 0.000 0.193 113 E C 1.719 178.315 176.600 -0.008 0.000 0.951 113 E CA 0.967 57.361 56.400 -0.010 0.000 0.843 113 E CB -0.197 29.498 29.700 -0.008 0.000 0.807 113 E HN 0.461 nan 8.360 nan 0.000 0.467 114 E N 0.344 120.541 120.200 -0.006 0.000 2.160 114 E HA -0.139 4.210 4.350 -0.000 0.000 0.195 114 E C 1.930 178.528 176.600 -0.004 0.000 0.991 114 E CA 1.143 57.541 56.400 -0.004 0.000 0.810 114 E CB -0.161 29.537 29.700 -0.003 0.000 0.742 114 E HN 0.378 nan 8.360 nan 0.000 0.466 115 I N 0.388 120.955 120.570 -0.005 0.000 2.233 115 I HA -0.212 3.958 4.170 -0.000 0.000 0.243 115 I C 2.363 178.477 176.117 -0.006 0.000 1.093 115 I CA 0.881 62.179 61.300 -0.004 0.000 1.380 115 I CB -0.206 37.791 38.000 -0.005 0.000 1.067 115 I HN 0.035 nan 8.210 nan 0.000 0.413 116 K N 1.534 121.928 120.400 -0.009 0.000 2.281 116 K HA -0.171 4.149 4.320 -0.000 0.000 0.203 116 K C 1.956 178.551 176.600 -0.009 0.000 1.046 116 K CA 1.427 57.707 56.287 -0.011 0.000 0.938 116 K CB 0.026 32.517 32.500 -0.015 0.000 0.737 116 K HN 0.323 nan 8.250 nan 0.000 0.458 117 A N 0.377 123.193 122.820 -0.007 0.000 2.030 117 A HA 0.162 4.482 4.320 -0.000 0.000 0.215 117 A C 2.119 179.701 177.584 -0.003 0.000 1.164 117 A CA 0.941 52.975 52.037 -0.005 0.000 0.697 117 A CB -0.239 18.758 19.000 -0.005 0.000 0.827 117 A HN 0.383 nan 8.150 nan 0.000 0.457 118 A N 0.266 123.085 122.820 -0.001 0.000 2.066 118 A HA 0.144 4.464 4.320 -0.000 0.000 0.218 118 A C 1.598 179.184 177.584 0.004 0.000 1.157 118 A CA 1.320 53.358 52.037 0.002 0.000 0.670 118 A CB -0.604 18.398 19.000 0.004 0.000 0.804 118 A HN 1.020 nan 8.150 nan 0.000 0.453 119 I N -4.843 115.728 120.570 0.001 0.000 3.994 119 I HA 0.308 4.478 4.170 -0.000 0.000 0.323 119 I C 1.306 177.420 176.117 -0.005 0.000 1.501 119 I CA -0.040 61.261 61.300 0.002 0.000 1.112 119 I CB 0.243 38.245 38.000 0.004 0.000 1.254 119 I HN 0.032 nan 8.210 nan 0.000 0.495 120 Q N 2.672 122.468 119.800 -0.007 0.000 2.173 120 Q HA -0.179 4.161 4.340 -0.000 0.000 0.208 120 Q C 0.281 176.273 176.000 -0.014 0.000 0.989 120 Q CA 2.049 57.845 55.803 -0.011 0.000 0.872 120 Q CB -0.094 28.638 28.738 -0.010 0.000 0.909 120 Q HN 0.614 nan 8.270 nan 0.000 0.420 121 D N 0.264 120.655 120.400 -0.014 0.000 2.795 121 D HA 0.216 4.856 4.640 -0.000 0.000 0.335 121 D C -1.022 175.265 176.300 -0.022 0.000 1.262 121 D CA -0.014 53.974 54.000 -0.020 0.000 0.885 121 D CB 0.676 41.463 40.800 -0.022 0.000 1.047 121 D HN -0.046 nan 8.370 nan 0.000 0.500 122 S N 0.448 116.138 115.700 -0.017 0.000 2.454 122 S HA 0.188 4.658 4.470 -0.000 0.000 0.306 122 S C 0.875 175.468 174.600 -0.011 0.000 1.100 122 S CA -0.754 57.437 58.200 -0.016 0.000 1.087 122 S CB 2.381 65.579 63.200 -0.004 0.000 1.019 122 S HN 0.134 nan 8.310 nan 0.000 0.480 123 D N 1.616 122.003 120.400 -0.022 0.000 2.289 123 D HA 0.053 4.693 4.640 -0.000 0.000 0.207 123 D C 0.360 176.730 176.300 0.118 0.000 0.966 123 D CA 0.890 54.910 54.000 0.033 0.000 0.868 123 D CB 0.312 41.074 40.800 -0.063 0.000 0.943 123 D HN 0.404 nan 8.370 nan 0.000 0.514 124 M N 0.769 120.406 119.600 0.061 0.000 2.371 124 M HA 0.311 4.791 4.480 -0.000 0.000 0.287 124 M C -2.317 173.944 176.300 -0.065 0.000 1.149 124 M CA -0.464 54.848 55.300 0.020 0.000 0.929 124 M CB 2.858 35.538 32.600 0.134 0.000 1.683 124 M HN -0.406 nan 8.290 nan 0.000 0.470 125 V N 4.835 124.647 119.914 -0.170 0.000 2.577 125 V HA 0.517 4.637 4.120 -0.000 0.000 0.303 125 V C -1.252 174.705 176.094 -0.229 0.000 1.042 125 V CA -0.468 61.762 62.300 -0.117 0.000 0.872 125 V CB 1.927 33.726 31.823 -0.040 0.000 0.998 125 V HN 0.754 nan 8.190 nan 0.000 0.423 126 F N 4.932 124.901 119.950 0.030 0.000 2.410 126 F HA 0.597 5.124 4.527 -0.000 0.000 0.349 126 F C 0.331 176.142 175.800 0.019 0.000 1.117 126 F CA -0.375 57.640 58.000 0.026 0.000 1.104 126 F CB 1.276 40.291 39.000 0.025 0.000 1.122 126 F HN 0.256 nan 8.300 nan 0.000 0.483 127 I N 3.063 123.737 120.570 0.174 0.000 2.382 127 I HA 0.277 4.447 4.170 -0.000 0.000 0.285 127 I C -0.182 175.997 176.117 0.104 0.000 1.007 127 I CA -0.258 61.107 61.300 0.108 0.000 1.142 127 I CB 1.686 39.724 38.000 0.064 0.000 1.289 127 I HN 0.472 nan 8.210 nan 0.000 0.453 128 T N 5.793 120.395 114.554 0.080 0.000 2.876 128 T HA 0.767 5.117 4.350 -0.000 0.000 0.289 128 T C -0.670 174.039 174.700 0.016 0.000 1.014 128 T CA -0.316 61.813 62.100 0.048 0.000 0.986 128 T CB 1.024 69.915 68.868 0.037 0.000 1.021 128 T HN 0.896 nan 8.240 nan 0.000 0.458 129 C N 1.463 120.761 119.300 -0.002 0.000 3.211 129 C HA 0.906 5.366 4.460 -0.000 0.000 0.350 129 C C 0.029 174.994 174.990 -0.042 0.000 1.413 129 C CA -0.647 58.357 59.018 -0.023 0.000 1.203 129 C CB 0.650 28.381 27.740 -0.014 0.000 1.506 129 C HN 1.107 nan 8.230 nan 0.000 0.448 130 G N 1.301 110.064 108.800 -0.061 0.000 2.468 130 G HA2 0.590 4.550 3.960 -0.000 0.000 0.315 130 G HA3 0.590 4.550 3.960 -0.000 0.000 0.315 130 G C -0.591 174.273 174.900 -0.060 0.000 1.203 130 G CA -0.511 44.541 45.100 -0.079 0.000 0.962 130 G HN 0.895 nan 8.290 nan 0.000 0.476 131 L N 1.530 122.721 121.223 -0.054 0.000 2.473 131 L HA 0.431 4.770 4.340 -0.000 0.000 0.268 131 L C 1.590 178.439 176.870 -0.035 0.000 1.215 131 L CA 1.150 55.965 54.840 -0.042 0.000 0.823 131 L CB 0.900 42.928 42.059 -0.052 0.000 1.099 131 L HN 0.836 nan 8.230 nan 0.000 0.483 132 G N 0.723 109.511 108.800 -0.021 0.000 2.316 132 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.203 132 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.203 132 G C 0.326 175.231 174.900 0.007 0.000 0.999 132 G CA -0.271 44.827 45.100 -0.003 0.000 0.649 132 G HN 1.023 nan 8.290 nan 0.000 0.489 133 G N -0.534 108.265 108.800 -0.001 0.000 2.606 133 G HA2 0.612 4.572 3.960 -0.000 0.000 0.262 133 G HA3 0.612 4.572 3.960 -0.000 0.000 0.262 133 G C 1.153 176.056 174.900 0.004 0.000 1.394 133 G CA 0.484 45.586 45.100 0.004 0.000 1.044 133 G HN 1.084 nan 8.290 nan 0.000 0.553 134 G N -1.412 107.391 108.800 0.005 0.000 2.564 134 G HA2 0.068 4.028 3.960 -0.000 0.000 0.212 134 G HA3 0.068 4.028 3.960 -0.000 0.000 0.212 134 G C 1.677 176.580 174.900 0.004 0.000 1.199 134 G CA 1.563 46.667 45.100 0.006 0.000 0.832 134 G HN 0.546 nan 8.290 nan 0.000 0.565 135 T N 1.202 115.757 114.554 0.001 0.000 2.622 135 T HA -0.057 4.293 4.350 -0.000 0.000 0.266 135 T C 2.431 177.131 174.700 0.000 0.000 1.047 135 T CA 1.770 63.870 62.100 0.001 0.000 1.159 135 T CB -0.831 68.036 68.868 -0.002 0.000 0.863 135 T HN 0.325 nan 8.240 nan 0.000 0.422 136 G N 1.247 110.044 108.800 -0.005 0.000 2.511 136 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.216 136 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.216 136 G C 1.751 176.651 174.900 0.000 0.000 1.218 136 G CA 1.619 46.715 45.100 -0.006 0.000 0.788 136 G HN 0.473 nan 8.290 nan 0.000 0.560 137 T N 1.012 115.564 114.554 -0.003 0.000 2.685 137 T HA -0.148 4.202 4.350 -0.000 0.000 0.268 137 T C 2.384 177.092 174.700 0.012 0.000 1.034 137 T CA 1.814 63.915 62.100 0.001 0.000 1.149 137 T CB -0.656 68.210 68.868 -0.002 0.000 0.860 137 T HN 0.403 nan 8.240 nan 0.000 0.449 138 G N 1.108 109.915 108.800 0.012 0.000 2.394 138 G HA2 -0.153 3.806 3.960 -0.000 0.000 0.214 138 G HA3 -0.153 3.806 3.960 -0.000 0.000 0.214 138 G C 1.946 176.859 174.900 0.020 0.000 1.176 138 G CA 1.149 46.260 45.100 0.017 0.000 0.786 138 G HN 0.638 nan 8.290 nan 0.000 0.533 139 S N 1.200 116.909 115.700 0.015 0.000 2.395 139 S HA 0.264 4.734 4.470 -0.000 0.000 0.225 139 S C 2.648 177.261 174.600 0.021 0.000 1.027 139 S CA 1.281 59.490 58.200 0.015 0.000 0.965 139 S CB -0.507 62.698 63.200 0.009 0.000 0.812 139 S HN 0.609 nan 8.310 nan 0.000 0.482 140 A N 3.390 126.224 122.820 0.023 0.000 1.929 140 A HA -0.120 4.200 4.320 -0.000 0.000 0.221 140 A C 0.118 177.732 177.584 0.049 0.000 1.211 140 A CA 2.230 54.286 52.037 0.032 0.000 0.657 140 A CB -2.022 16.994 19.000 0.028 0.000 0.827 140 A HN 0.565 nan 8.150 nan 0.000 0.462 141 P HA -0.007 nan 4.420 nan 0.000 0.220 141 P C 1.587 178.936 177.300 0.082 0.000 1.152 141 P CA 0.857 64.030 63.100 0.121 0.000 0.812 141 P CB -0.036 31.756 31.700 0.154 0.000 0.792 142 V N -0.267 119.666 119.914 0.031 0.000 2.295 142 V HA -0.204 3.916 4.120 -0.000 0.000 0.246 142 V C 2.414 178.489 176.094 -0.031 0.000 1.049 142 V CA 1.808 64.096 62.300 -0.020 0.000 1.024 142 V CB -1.211 30.605 31.823 -0.011 0.000 0.648 142 V HN -0.040 nan 8.190 nan 0.000 0.447 143 V N 0.272 120.183 119.914 -0.005 0.000 2.332 143 V HA -0.288 3.832 4.120 -0.000 0.000 0.248 143 V C 2.707 178.798 176.094 -0.005 0.000 1.055 143 V CA 2.020 64.318 62.300 -0.004 0.000 1.038 143 V CB -1.212 30.617 31.823 0.010 0.000 0.651 143 V HN 0.569 nan 8.190 nan 0.000 0.450 144 A N -0.283 122.547 122.820 0.017 0.000 1.873 144 A HA -0.336 3.983 4.320 -0.000 0.000 0.218 144 A C 2.290 179.875 177.584 0.001 0.000 1.193 144 A CA 2.334 54.391 52.037 0.034 0.000 0.629 144 A CB -0.677 18.382 19.000 0.098 0.000 0.826 144 A HN 0.632 nan 8.150 nan 0.000 0.447 145 E N -0.280 119.873 120.200 -0.078 0.000 2.070 145 E HA -0.214 4.136 4.350 -0.000 0.000 0.197 145 E C 1.937 178.469 176.600 -0.114 0.000 1.004 145 E CA 1.590 57.864 56.400 -0.211 0.000 0.805 145 E CB -0.282 29.109 29.700 -0.515 0.000 0.744 145 E HN 0.668 nan 8.360 nan 0.000 0.451 146 I N 0.471 120.988 120.570 -0.088 0.000 2.127 146 I HA -0.314 3.856 4.170 -0.000 0.000 0.241 146 I C 2.771 178.865 176.117 -0.038 0.000 1.075 146 I CA 1.283 62.550 61.300 -0.056 0.000 1.334 146 I CB -0.568 37.408 38.000 -0.040 0.000 1.040 146 I HN 0.187 nan 8.210 nan 0.000 0.405 147 S N 0.765 116.448 115.700 -0.028 0.000 2.359 147 S HA -0.280 4.190 4.470 -0.000 0.000 0.222 147 S C 2.135 176.722 174.600 -0.021 0.000 1.038 147 S CA 1.785 59.973 58.200 -0.020 0.000 1.051 147 S CB -0.210 62.980 63.200 -0.017 0.000 0.944 147 S HN 0.292 nan 8.310 nan 0.000 0.433 148 K N 0.457 120.846 120.400 -0.018 0.000 2.063 148 K HA -0.107 4.213 4.320 -0.000 0.000 0.208 148 K C 2.339 178.929 176.600 -0.016 0.000 1.048 148 K CA 1.457 57.737 56.287 -0.012 0.000 0.928 148 K CB -0.186 32.318 32.500 0.006 0.000 0.713 148 K HN 0.362 nan 8.250 nan 0.000 0.442 149 K N 0.766 121.150 120.400 -0.027 0.000 2.113 149 K HA -0.154 4.166 4.320 -0.000 0.000 0.208 149 K C 1.899 178.487 176.600 -0.020 0.000 1.047 149 K CA 1.547 57.818 56.287 -0.026 0.000 0.928 149 K CB -0.262 32.216 32.500 -0.036 0.000 0.716 149 K HN 0.374 nan 8.250 nan 0.000 0.446 150 I N -2.722 117.836 120.570 -0.020 0.000 3.680 150 I HA 0.176 4.346 4.170 -0.000 0.000 0.306 150 I C 0.840 176.949 176.117 -0.013 0.000 1.260 150 I CA 0.567 61.857 61.300 -0.017 0.000 1.201 150 I CB -0.230 37.760 38.000 -0.017 0.000 1.009 150 I HN 0.240 nan 8.210 nan 0.000 0.467 151 G N 1.259 110.052 108.800 -0.011 0.000 2.212 151 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.266 151 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.266 151 G C 0.555 175.455 174.900 0.000 0.000 0.978 151 G CA 0.109 45.205 45.100 -0.006 0.000 0.632 151 G HN 0.996 nan 8.290 nan 0.000 0.537 152 A N 0.165 122.983 122.820 -0.003 0.000 2.466 152 A HA 0.577 4.897 4.320 -0.000 0.000 0.238 152 A C 0.765 178.343 177.584 -0.010 0.000 1.074 152 A CA 0.307 52.346 52.037 0.003 0.000 0.774 152 A CB 0.421 19.416 19.000 -0.009 0.000 1.015 152 A HN 1.347 nan 8.150 nan 0.000 0.498 153 L N 2.387 123.608 121.223 -0.003 0.000 2.385 153 L HA 0.210 4.550 4.340 -0.000 0.000 0.281 153 L C -0.181 176.622 176.870 -0.111 0.000 1.106 153 L CA -0.019 54.791 54.840 -0.049 0.000 0.856 153 L CB 0.192 42.224 42.059 -0.045 0.000 1.186 153 L HN 0.739 nan 8.230 nan 0.000 0.453 154 T N 4.701 119.196 114.554 -0.099 0.000 2.743 154 T HA 0.397 4.747 4.350 -0.000 0.000 0.293 154 T C -0.263 174.352 174.700 -0.142 0.000 0.945 154 T CA -0.264 61.768 62.100 -0.113 0.000 1.030 154 T CB 1.250 70.092 68.868 -0.044 0.000 0.912 154 T HN 0.347 nan 8.240 nan 0.000 0.483 155 V N 2.874 122.652 119.914 -0.226 0.000 2.525 155 V HA 0.730 4.850 4.120 -0.000 0.000 0.299 155 V C -0.120 175.961 176.094 -0.022 0.000 1.034 155 V CA -1.019 61.174 62.300 -0.178 0.000 0.863 155 V CB 1.643 33.233 31.823 -0.387 0.000 0.999 155 V HN 1.029 nan 8.190 nan 0.000 0.423 156 A N 4.353 127.202 122.820 0.048 0.000 2.317 156 A HA 0.856 5.176 4.320 -0.000 0.000 0.327 156 A C -0.635 177.015 177.584 0.110 0.000 1.178 156 A CA -0.521 51.568 52.037 0.087 0.000 0.817 156 A CB 1.613 20.648 19.000 0.059 0.000 1.189 156 A HN 0.798 nan 8.150 nan 0.000 0.489 157 V N 3.946 123.929 119.914 0.116 0.000 2.313 157 V HA 0.375 4.495 4.120 -0.000 0.000 0.262 157 V C -0.118 175.998 176.094 0.037 0.000 1.011 157 V CA -0.400 61.951 62.300 0.084 0.000 0.858 157 V CB 0.307 32.188 31.823 0.097 0.000 1.104 157 V HN 0.901 nan 8.190 nan 0.000 0.456 158 V N 0.873 120.797 119.914 0.017 0.000 2.667 158 V HA 0.923 5.042 4.120 -0.000 0.000 0.308 158 V C 0.330 176.400 176.094 -0.040 0.000 1.048 158 V CA -0.309 61.983 62.300 -0.013 0.000 0.928 158 V CB 1.809 33.624 31.823 -0.013 0.000 1.004 158 V HN 0.680 nan 8.190 nan 0.000 0.444 159 T N 1.710 116.226 114.554 -0.065 0.000 2.912 159 T HA 0.776 5.126 4.350 -0.000 0.000 0.280 159 T C -0.657 173.975 174.700 -0.113 0.000 0.989 159 T CA -0.661 61.380 62.100 -0.098 0.000 0.995 159 T CB 1.475 70.268 68.868 -0.125 0.000 1.077 159 T HN 0.580 nan 8.240 nan 0.000 0.531 160 L N 2.397 123.534 121.223 -0.143 0.000 2.346 160 L HA 0.581 4.921 4.340 -0.000 0.000 0.274 160 L C -2.126 174.645 176.870 -0.166 0.000 1.007 160 L CA -2.440 52.318 54.840 -0.136 0.000 0.818 160 L CB 1.550 43.529 42.059 -0.133 0.000 1.284 160 L HN 0.588 nan 8.230 nan 0.000 0.424 161 P HA 0.030 nan 4.420 nan 0.000 0.269 161 P C -0.497 176.798 177.300 -0.008 0.000 1.209 161 P CA -0.106 62.980 63.100 -0.024 0.000 0.776 161 P CB 0.335 32.069 31.700 0.056 0.000 0.876 162 F N 0.647 120.677 119.950 0.132 0.000 2.496 162 F HA -0.046 4.481 4.527 -0.000 0.000 0.344 162 F C 2.112 177.975 175.800 0.105 0.000 1.155 162 F CA -0.001 58.083 58.000 0.141 0.000 1.302 162 F CB -0.081 39.021 39.000 0.170 0.000 1.159 162 F HN 0.062 nan 8.300 nan 0.000 0.595 163 V N 2.584 122.693 119.914 0.325 0.000 2.469 163 V HA -0.346 3.774 4.120 -0.000 0.000 0.251 163 V C 2.151 178.322 176.094 0.128 0.000 1.064 163 V CA 1.896 64.299 62.300 0.171 0.000 1.066 163 V CB -0.769 31.129 31.823 0.126 0.000 0.667 163 V HN 0.792 nan 8.190 nan 0.000 0.461 164 M N -0.412 119.269 119.600 0.134 0.000 2.267 164 M HA -0.209 4.271 4.480 -0.000 0.000 0.263 164 M C 1.972 178.311 176.300 0.065 0.000 1.063 164 M CA 1.694 57.023 55.300 0.048 0.000 1.090 164 M CB -0.558 32.026 32.600 -0.027 0.000 1.392 164 M HN 0.416 nan 8.290 nan 0.000 0.422 165 E N 0.467 120.745 120.200 0.130 0.000 2.418 165 E HA 0.144 4.494 4.350 -0.000 0.000 0.197 165 E C 0.847 177.500 176.600 0.087 0.000 1.026 165 E CA 0.229 56.705 56.400 0.127 0.000 0.862 165 E CB -0.045 29.773 29.700 0.196 0.000 0.799 165 E HN 0.579 nan 8.360 nan 0.000 0.518 166 G N 1.450 110.294 108.800 0.072 0.000 2.699 166 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.686 166 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.686 166 G C 0.056 174.983 174.900 0.045 0.000 1.301 166 G CA -0.112 45.018 45.100 0.050 0.000 0.816 166 G HN 0.082 nan 8.290 nan 0.000 0.595 167 K N -0.396 120.023 120.400 0.032 0.000 1.991 167 K HA -0.038 4.281 4.320 -0.000 0.000 0.212 167 K C 2.768 179.382 176.600 0.023 0.000 1.049 167 K CA 2.301 58.603 56.287 0.025 0.000 0.932 167 K CB -0.414 32.097 32.500 0.020 0.000 0.717 167 K HN 0.476 nan 8.250 nan 0.000 0.441 168 V N 1.163 121.091 119.914 0.023 0.000 2.250 168 V HA -0.324 3.796 4.120 -0.000 0.000 0.250 168 V C 2.463 178.571 176.094 0.023 0.000 1.060 168 V CA 2.180 64.493 62.300 0.021 0.000 1.030 168 V CB -0.532 31.304 31.823 0.022 0.000 0.643 168 V HN 0.338 nan 8.190 nan 0.000 0.445 169 R N -0.628 119.892 120.500 0.033 0.000 2.083 169 R HA -0.192 4.147 4.340 -0.000 0.000 0.237 169 R C 2.145 178.459 176.300 0.023 0.000 1.137 169 R CA 2.348 58.470 56.100 0.037 0.000 0.951 169 R CB -0.743 29.595 30.300 0.063 0.000 0.851 169 R HN 0.534 nan 8.270 nan 0.000 0.434 170 M N 0.240 119.853 119.600 0.021 0.000 2.132 170 M HA -0.092 4.388 4.480 -0.000 0.000 0.263 170 M C 1.856 178.146 176.300 -0.016 0.000 1.065 170 M CA 1.816 57.115 55.300 -0.001 0.000 1.122 170 M CB -0.284 32.319 32.600 0.005 0.000 1.365 170 M HN -0.037 nan 8.290 nan 0.000 0.411 171 K N 0.333 120.731 120.400 -0.004 0.000 2.020 171 K HA -0.168 4.152 4.320 -0.000 0.000 0.212 171 K C 1.534 178.128 176.600 -0.010 0.000 1.050 171 K CA 2.572 58.856 56.287 -0.005 0.000 0.929 171 K CB -0.688 31.816 32.500 0.005 0.000 0.714 171 K HN 0.688 nan 8.250 nan 0.000 0.443 172 N N -0.378 118.320 118.700 -0.003 0.000 2.084 172 N HA -0.168 4.572 4.740 -0.000 0.000 0.190 172 N C 1.787 177.287 175.510 -0.017 0.000 1.030 172 N CA 0.990 54.038 53.050 -0.003 0.000 0.849 172 N CB -0.286 38.203 38.487 0.004 0.000 1.012 172 N HN 0.338 nan 8.380 nan 0.000 0.423 173 A N 1.405 124.209 122.820 -0.027 0.000 1.948 173 A HA -0.191 4.129 4.320 -0.000 0.000 0.220 173 A C 2.157 179.691 177.584 -0.085 0.000 1.177 173 A CA 1.380 53.387 52.037 -0.050 0.000 0.636 173 A CB -0.352 18.614 19.000 -0.055 0.000 0.815 173 A HN 0.161 nan 8.150 nan 0.000 0.449 174 M N -0.457 119.086 119.600 -0.095 0.000 2.059 174 M HA -0.126 4.354 4.480 -0.000 0.000 0.259 174 M C 1.986 178.237 176.300 -0.082 0.000 1.072 174 M CA 1.725 56.936 55.300 -0.149 0.000 1.117 174 M CB -1.695 30.833 32.600 -0.120 0.000 1.320 174 M HN 0.550 nan 8.290 nan 0.000 0.408 175 E N -0.241 119.946 120.200 -0.022 0.000 2.070 175 E HA -0.174 4.176 4.350 -0.000 0.000 0.197 175 E C 2.037 178.649 176.600 0.020 0.000 1.004 175 E CA 1.287 57.698 56.400 0.018 0.000 0.805 175 E CB -0.508 29.203 29.700 0.019 0.000 0.744 175 E HN 0.652 nan 8.360 nan 0.000 0.451 176 G N 1.607 110.408 108.800 0.001 0.000 2.476 176 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.218 176 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.218 176 G C 1.552 176.460 174.900 0.014 0.000 1.164 176 G CA 0.851 45.956 45.100 0.009 0.000 0.768 176 G HN 0.148 nan 8.290 nan 0.000 0.560 177 L N 0.844 122.052 121.223 -0.026 0.000 2.013 177 L HA -0.107 4.232 4.340 -0.000 0.000 0.212 177 L C 2.661 179.611 176.870 0.133 0.000 1.073 177 L CA 2.733 57.558 54.840 -0.024 0.000 0.753 177 L CB -0.700 41.208 42.059 -0.251 0.000 0.890 177 L HN 0.375 nan 8.230 nan 0.000 0.432 178 E N -0.167 120.138 120.200 0.175 0.000 2.021 178 E HA -0.256 4.094 4.350 -0.000 0.000 0.200 178 E C 2.334 178.986 176.600 0.086 0.000 1.015 178 E CA 1.854 58.400 56.400 0.242 0.000 0.824 178 E CB -0.274 29.535 29.700 0.181 0.000 0.762 178 E HN 0.387 nan 8.360 nan 0.000 0.454 179 R N -0.447 120.079 120.500 0.044 0.000 2.136 179 R HA -0.229 4.111 4.340 -0.000 0.000 0.242 179 R C 2.480 178.747 176.300 -0.054 0.000 1.131 179 R CA 1.745 57.842 56.100 -0.004 0.000 0.937 179 R CB -0.952 29.379 30.300 0.052 0.000 0.863 179 R HN 0.243 nan 8.270 nan 0.000 0.435 180 L N 1.677 122.916 121.223 0.026 0.000 2.021 180 L HA -0.259 4.081 4.340 -0.000 0.000 0.215 180 L C 2.371 179.237 176.870 -0.007 0.000 1.074 180 L CA 1.889 56.752 54.840 0.039 0.000 0.760 180 L CB -0.554 41.539 42.059 0.057 0.000 0.889 180 L HN 0.124 nan 8.230 nan 0.000 0.433 181 K N -0.930 119.480 120.400 0.017 0.000 2.113 181 K HA -0.274 4.045 4.320 -0.000 0.000 0.208 181 K C 1.983 178.520 176.600 -0.105 0.000 1.047 181 K CA 2.033 58.316 56.287 -0.006 0.000 0.928 181 K CB -0.118 32.394 32.500 0.020 0.000 0.716 181 K HN 0.526 nan 8.250 nan 0.000 0.446 182 Q N -0.969 118.689 119.800 -0.237 0.000 2.291 182 Q HA -0.111 4.229 4.340 -0.000 0.000 0.205 182 Q C 0.382 176.143 176.000 -0.399 0.000 0.970 182 Q CA 0.887 56.463 55.803 -0.379 0.000 0.876 182 Q CB 0.171 28.576 28.738 -0.555 0.000 0.935 182 Q HN 0.460 nan 8.270 nan 0.000 0.455 183 H N -0.793 118.281 119.070 0.006 0.000 2.492 183 H HA 0.355 4.911 4.556 -0.000 0.000 0.264 183 H C -0.452 174.872 175.328 -0.006 0.000 1.150 183 H CA -0.001 56.047 56.048 -0.001 0.000 0.962 183 H CB 0.447 30.210 29.762 0.001 0.000 1.766 183 H HN -0.041 nan 8.280 nan 0.000 0.589 184 T N -0.240 114.346 114.554 0.052 0.000 2.906 184 T HA 0.177 4.527 4.350 -0.000 0.000 0.295 184 T C 0.668 175.368 174.700 0.000 0.000 1.075 184 T CA -0.647 61.468 62.100 0.026 0.000 1.005 184 T CB 2.713 71.595 68.868 0.024 0.000 1.136 184 T HN 0.073 nan 8.240 nan 0.000 0.498 185 D N 0.862 121.251 120.400 -0.017 0.000 2.301 185 D HA 0.087 4.727 4.640 -0.000 0.000 0.206 185 D C 0.629 176.912 176.300 -0.028 0.000 0.979 185 D CA 0.900 54.882 54.000 -0.030 0.000 0.874 185 D CB 0.733 41.504 40.800 -0.049 0.000 0.968 185 D HN 0.569 nan 8.370 nan 0.000 0.510 186 T N 0.570 115.111 114.554 -0.021 0.000 3.842 186 T HA 0.276 4.626 4.350 -0.000 0.000 0.336 186 T C -1.956 172.755 174.700 0.018 0.000 0.900 186 T CA -0.719 61.378 62.100 -0.004 0.000 1.022 186 T CB 0.445 69.307 68.868 -0.010 0.000 1.068 186 T HN -0.151 nan 8.240 nan 0.000 0.464 187 L N 6.734 127.978 121.223 0.034 0.000 2.255 187 L HA 0.721 5.061 4.340 -0.000 0.000 0.289 187 L C -0.760 176.148 176.870 0.064 0.000 1.046 187 L CA -0.301 54.572 54.840 0.055 0.000 0.816 187 L CB 0.977 43.079 42.059 0.072 0.000 1.197 187 L HN 0.540 nan 8.230 nan 0.000 0.427 188 V N 6.204 126.157 119.914 0.065 0.000 2.370 188 V HA 0.550 4.669 4.120 -0.000 0.000 0.279 188 V C -0.211 175.906 176.094 0.039 0.000 1.029 188 V CA -0.619 61.716 62.300 0.058 0.000 0.870 188 V CB 1.511 33.376 31.823 0.071 0.000 0.984 188 V HN 0.575 nan 8.190 nan 0.000 0.451 189 V N 3.465 123.394 119.914 0.025 0.000 2.604 189 V HA 0.733 4.853 4.120 -0.000 0.000 0.305 189 V C -0.767 175.314 176.094 -0.021 0.000 1.043 189 V CA -0.888 61.408 62.300 -0.007 0.000 0.888 189 V CB 1.756 33.565 31.823 -0.024 0.000 0.995 189 V HN 0.586 nan 8.190 nan 0.000 0.429 190 I N 5.143 125.686 120.570 -0.045 0.000 2.362 190 I HA 0.543 4.713 4.170 -0.000 0.000 0.289 190 I C -2.540 173.519 176.117 -0.098 0.000 0.994 190 I CA -2.137 59.126 61.300 -0.061 0.000 1.158 190 I CB 1.960 39.920 38.000 -0.067 0.000 1.315 190 I HN 0.452 nan 8.210 nan 0.000 0.451 191 P HA 0.289 nan 4.420 nan 0.000 0.241 191 P C 0.326 177.520 177.300 -0.178 0.000 1.780 191 P CA -0.249 62.781 63.100 -0.117 0.000 1.111 191 P CB 0.036 31.697 31.700 -0.066 0.000 1.852 192 N N 1.442 119.957 118.700 -0.309 0.000 2.200 192 N HA -0.327 4.413 4.740 -0.000 0.000 0.199 192 N C 1.618 176.807 175.510 -0.534 0.000 0.987 192 N CA 1.276 53.978 53.050 -0.581 0.000 0.908 192 N CB -0.079 37.764 38.487 -1.074 0.000 1.035 192 N HN 0.380 nan 8.380 nan 0.000 0.481 193 E N 1.488 121.522 120.200 -0.276 0.000 2.058 193 E HA -0.158 4.192 4.350 -0.000 0.000 0.194 193 E C 1.347 178.040 176.600 0.155 0.000 0.997 193 E CA 1.312 57.788 56.400 0.126 0.000 0.801 193 E CB 0.051 29.835 29.700 0.141 0.000 0.746 193 E HN 0.102 nan 8.360 nan 0.000 0.450 194 K N 0.019 120.443 120.400 0.040 0.000 2.442 194 K HA -0.124 4.196 4.320 -0.000 0.000 0.199 194 K C 1.751 178.371 176.600 0.032 0.000 1.044 194 K CA 0.348 56.664 56.287 0.049 0.000 0.941 194 K CB -0.292 32.215 32.500 0.011 0.000 0.759 194 K HN 0.205 nan 8.250 nan 0.000 0.472 195 L N -0.266 120.936 121.223 -0.034 0.000 2.131 195 L HA -0.098 4.242 4.340 -0.000 0.000 0.210 195 L C 1.731 178.552 176.870 -0.080 0.000 1.092 195 L CA 1.417 56.202 54.840 -0.092 0.000 0.759 195 L CB -0.647 41.317 42.059 -0.159 0.000 0.903 195 L HN 0.037 nan 8.230 nan 0.000 0.435 196 F N -0.467 119.562 119.950 0.133 0.000 2.604 196 F HA -0.073 4.453 4.527 -0.000 0.000 0.298 196 F C 2.296 178.127 175.800 0.051 0.000 1.131 196 F CA 0.530 58.580 58.000 0.082 0.000 1.457 196 F CB -0.504 38.542 39.000 0.078 0.000 1.095 196 F HN 0.211 nan 8.300 nan 0.000 0.574 197 E N -0.316 120.000 120.200 0.193 0.000 2.481 197 E HA -0.010 4.340 4.350 -0.000 0.000 0.195 197 E C 1.819 178.469 176.600 0.083 0.000 1.047 197 E CA 0.333 56.805 56.400 0.120 0.000 0.867 197 E CB 0.181 29.934 29.700 0.088 0.000 0.858 197 E HN 0.429 nan 8.360 nan 0.000 0.513 198 I N -0.842 119.773 120.570 0.075 0.000 3.578 198 I HA 0.022 4.192 4.170 -0.000 0.000 0.238 198 I C 0.967 177.118 176.117 0.056 0.000 1.080 198 I CA -0.068 61.260 61.300 0.046 0.000 1.538 198 I CB 0.195 38.207 38.000 0.019 0.000 1.477 198 I HN -0.141 nan 8.210 nan 0.000 0.464 199 V N 2.141 122.086 119.914 0.051 0.000 3.003 199 V HA 0.197 4.317 4.120 -0.000 0.000 0.305 199 V C -2.143 174.041 176.094 0.150 0.000 1.078 199 V CA -1.392 60.946 62.300 0.064 0.000 1.083 199 V CB 1.274 33.103 31.823 0.011 0.000 1.039 199 V HN 0.024 nan 8.190 nan 0.000 0.481 200 P HA 0.204 nan 4.420 nan 0.000 0.276 200 P C -0.964 176.461 177.300 0.208 0.000 1.261 200 P CA -0.586 62.597 63.100 0.139 0.000 0.800 200 P CB 0.342 32.084 31.700 0.070 0.000 1.066 201 N N 1.734 120.486 118.700 0.086 0.000 2.357 201 N HA 0.084 4.824 4.740 -0.000 0.000 0.257 201 N C 0.036 175.557 175.510 0.017 0.000 1.250 201 N CA 0.992 54.014 53.050 -0.045 0.000 0.862 201 N CB -0.193 38.219 38.487 -0.124 0.000 1.066 201 N HN 0.440 nan 8.380 nan 0.000 0.468 202 M N -0.651 118.968 119.600 0.033 0.000 2.682 202 M HA 0.529 5.008 4.480 -0.000 0.000 0.272 202 M C -3.102 173.168 176.300 -0.049 0.000 1.232 202 M CA -1.833 53.480 55.300 0.021 0.000 0.849 202 M CB 1.591 34.234 32.600 0.071 0.000 1.695 202 M HN -0.022 nan 8.290 nan 0.000 0.481 203 P HA 0.058 nan 4.420 nan 0.000 0.268 203 P C 0.709 177.880 177.300 -0.216 0.000 1.205 203 P CA -0.559 62.463 63.100 -0.130 0.000 0.771 203 P CB 0.573 32.216 31.700 -0.095 0.000 0.858 204 L N 3.093 124.132 121.223 -0.308 0.000 2.263 204 L HA -0.211 4.129 4.340 -0.000 0.000 0.216 204 L C 1.752 178.199 176.870 -0.706 0.000 1.111 204 L CA 2.014 56.509 54.840 -0.575 0.000 0.773 204 L CB -0.477 41.282 42.059 -0.499 0.000 0.906 204 L HN 0.502 nan 8.230 nan 0.000 0.439 205 K N -0.476 119.717 120.400 -0.345 0.000 2.031 205 K HA -0.187 4.133 4.320 -0.000 0.000 0.205 205 K C 2.048 178.601 176.600 -0.077 0.000 1.049 205 K CA 1.054 57.243 56.287 -0.163 0.000 0.939 205 K CB 0.068 32.536 32.500 -0.052 0.000 0.717 205 K HN 0.248 nan 8.250 nan 0.000 0.438 206 L N 1.103 122.272 121.223 -0.090 0.000 2.179 206 L HA 0.039 4.379 4.340 -0.000 0.000 0.208 206 L C 2.486 179.334 176.870 -0.037 0.000 1.096 206 L CA 1.637 56.459 54.840 -0.030 0.000 0.779 206 L CB -1.089 40.955 42.059 -0.024 0.000 0.922 206 L HN 0.227 nan 8.230 nan 0.000 0.443 207 A N -0.830 121.892 122.820 -0.163 0.000 1.940 207 A HA -0.220 4.100 4.320 -0.000 0.000 0.219 207 A C 2.136 179.772 177.584 0.088 0.000 1.176 207 A CA 1.435 53.335 52.037 -0.229 0.000 0.631 207 A CB -0.789 17.766 19.000 -0.742 0.000 0.814 207 A HN 0.302 nan 8.150 nan 0.000 0.446 208 F N 0.509 120.485 119.950 0.042 0.000 2.171 208 F HA -0.115 4.412 4.527 -0.000 0.000 0.300 208 F C 2.220 178.064 175.800 0.074 0.000 1.090 208 F CA 1.224 59.305 58.000 0.136 0.000 1.293 208 F CB -0.423 38.634 39.000 0.095 0.000 1.013 208 F HN 0.144 nan 8.300 nan 0.000 0.486 209 K N 0.238 120.779 120.400 0.235 0.000 2.057 209 K HA -0.087 4.233 4.320 -0.000 0.000 0.207 209 K C 2.325 178.981 176.600 0.094 0.000 1.049 209 K CA 1.021 57.384 56.287 0.127 0.000 0.931 209 K CB -1.206 31.343 32.500 0.081 0.000 0.714 209 K HN 0.158 nan 8.250 nan 0.000 0.440 210 V N 1.892 121.859 119.914 0.088 0.000 2.255 210 V HA -0.278 3.841 4.120 -0.000 0.000 0.247 210 V C 2.534 178.664 176.094 0.060 0.000 1.051 210 V CA 2.153 64.484 62.300 0.052 0.000 1.018 210 V CB -0.977 30.858 31.823 0.020 0.000 0.641 210 V HN 0.315 nan 8.190 nan 0.000 0.445 211 A N -0.302 122.590 122.820 0.119 0.000 1.908 211 A HA -0.291 4.029 4.320 -0.000 0.000 0.218 211 A C 2.030 179.635 177.584 0.034 0.000 1.181 211 A CA 2.060 54.140 52.037 0.072 0.000 0.627 211 A CB -0.751 18.325 19.000 0.127 0.000 0.818 211 A HN 0.583 nan 8.150 nan 0.000 0.445 212 D N -0.487 119.945 120.400 0.054 0.000 2.126 212 D HA -0.208 4.432 4.640 -0.000 0.000 0.190 212 D C 1.851 178.153 176.300 0.003 0.000 1.001 212 D CA 1.907 55.917 54.000 0.017 0.000 0.841 212 D CB -0.269 40.549 40.800 0.030 0.000 0.949 212 D HN 0.513 nan 8.370 nan 0.000 0.446 213 E N 0.567 120.774 120.200 0.011 0.000 2.007 213 E HA -0.154 4.196 4.350 -0.000 0.000 0.203 213 E C 2.328 178.921 176.600 -0.011 0.000 1.020 213 E CA 0.807 57.206 56.400 -0.001 0.000 0.845 213 E CB -0.601 29.101 29.700 0.003 0.000 0.779 213 E HN 0.005 nan 8.360 nan 0.000 0.466 214 V N 0.894 120.801 119.914 -0.011 0.000 2.280 214 V HA -0.360 3.760 4.120 -0.000 0.000 0.258 214 V C 2.526 178.605 176.094 -0.025 0.000 1.081 214 V CA 2.232 64.520 62.300 -0.020 0.000 1.070 214 V CB -0.710 31.098 31.823 -0.025 0.000 0.666 214 V HN 0.296 nan 8.190 nan 0.000 0.450 215 L N -1.085 120.122 121.223 -0.027 0.000 1.970 215 L HA -0.202 4.138 4.340 -0.000 0.000 0.212 215 L C 2.477 179.325 176.870 -0.037 0.000 1.071 215 L CA 1.602 56.422 54.840 -0.033 0.000 0.751 215 L CB -0.484 41.553 42.059 -0.036 0.000 0.889 215 L HN 0.258 nan 8.230 nan 0.000 0.432 216 I N -0.179 120.371 120.570 -0.034 0.000 2.118 216 I HA -0.361 3.809 4.170 -0.000 0.000 0.241 216 I C 2.394 178.484 176.117 -0.044 0.000 1.070 216 I CA 1.499 62.775 61.300 -0.040 0.000 1.327 216 I CB -1.669 36.313 38.000 -0.030 0.000 1.034 216 I HN 0.438 nan 8.210 nan 0.000 0.405 217 N N 1.080 119.759 118.700 -0.036 0.000 2.000 217 N HA -0.191 4.549 4.740 -0.000 0.000 0.198 217 N C 1.876 177.365 175.510 -0.035 0.000 1.057 217 N CA 2.260 55.288 53.050 -0.037 0.000 0.858 217 N CB -0.157 38.310 38.487 -0.032 0.000 1.057 217 N HN 0.365 nan 8.380 nan 0.000 0.423 218 A N 0.814 123.617 122.820 -0.029 0.000 1.892 218 A HA -0.143 4.177 4.320 -0.000 0.000 0.218 218 A C 2.671 180.226 177.584 -0.049 0.000 1.188 218 A CA 2.054 54.079 52.037 -0.019 0.000 0.631 218 A CB -1.008 17.987 19.000 -0.009 0.000 0.822 218 A HN 0.219 nan 8.150 nan 0.000 0.447 219 V N -0.035 119.828 119.914 -0.086 0.000 2.244 219 V HA -0.241 3.879 4.120 -0.000 0.000 0.244 219 V C 2.556 178.503 176.094 -0.245 0.000 1.042 219 V CA 2.350 64.534 62.300 -0.193 0.000 1.006 219 V CB -0.648 31.077 31.823 -0.164 0.000 0.641 219 V HN 0.696 nan 8.190 nan 0.000 0.446 220 K N 0.073 120.384 120.400 -0.148 0.000 2.063 220 K HA -0.180 4.139 4.320 -0.000 0.000 0.208 220 K C 2.125 178.694 176.600 -0.051 0.000 1.048 220 K CA 1.744 57.965 56.287 -0.110 0.000 0.928 220 K CB -0.691 31.772 32.500 -0.060 0.000 0.713 220 K HN 0.499 nan 8.250 nan 0.000 0.442 221 G N 1.578 110.372 108.800 -0.010 0.000 2.491 221 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.218 221 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.218 221 G C 1.514 176.509 174.900 0.158 0.000 1.180 221 G CA 0.947 46.117 45.100 0.117 0.000 0.774 221 G HN 0.240 nan 8.290 nan 0.000 0.562 222 L N -0.110 121.123 121.223 0.017 0.000 1.994 222 L HA -0.113 4.227 4.340 -0.000 0.000 0.208 222 L C 3.078 179.932 176.870 -0.026 0.000 1.071 222 L CA 0.751 55.601 54.840 0.017 0.000 0.745 222 L CB -0.531 41.545 42.059 0.028 0.000 0.892 222 L HN 0.126 nan 8.230 nan 0.000 0.431 223 V N 0.039 119.819 119.914 -0.224 0.000 2.220 223 V HA -0.326 3.793 4.120 -0.000 0.000 0.246 223 V C 2.317 178.394 176.094 -0.029 0.000 1.049 223 V CA 2.086 64.290 62.300 -0.159 0.000 1.003 223 V CB -0.526 31.112 31.823 -0.308 0.000 0.634 223 V HN 0.490 nan 8.190 nan 0.000 0.444 224 E N -0.193 119.992 120.200 -0.025 0.000 2.333 224 E HA -0.221 4.129 4.350 -0.000 0.000 0.198 224 E C 1.995 178.530 176.600 -0.108 0.000 1.007 224 E CA 0.940 57.342 56.400 0.002 0.000 0.845 224 E CB -0.229 29.522 29.700 0.084 0.000 0.766 224 E HN 0.462 nan 8.360 nan 0.000 0.507 225 L N 0.518 121.605 121.223 -0.226 0.000 2.275 225 L HA -0.101 4.239 4.340 -0.000 0.000 0.215 225 L C 1.697 178.440 176.870 -0.211 0.000 1.119 225 L CA 1.468 56.001 54.840 -0.511 0.000 0.790 225 L CB 0.046 41.904 42.059 -0.335 0.000 0.919 225 L HN 0.054 nan 8.230 nan 0.000 0.443 226 I N -1.575 118.957 120.570 -0.062 0.000 3.172 226 I HA -0.044 4.126 4.170 -0.000 0.000 0.278 226 I C 1.823 177.955 176.117 0.024 0.000 1.174 226 I CA 1.034 62.351 61.300 0.029 0.000 1.445 226 I CB -0.140 37.952 38.000 0.153 0.000 1.175 226 I HN 0.345 nan 8.210 nan 0.000 0.447 227 T N -2.211 112.350 114.554 0.011 0.000 3.040 227 T HA 0.126 4.476 4.350 -0.000 0.000 0.250 227 T C 0.670 175.369 174.700 -0.003 0.000 1.058 227 T CA -0.187 61.917 62.100 0.006 0.000 0.988 227 T CB 0.097 68.972 68.868 0.012 0.000 0.993 227 T HN -0.012 nan 8.240 nan 0.000 0.519 228 K N 1.697 122.090 120.400 -0.011 0.000 2.159 228 K HA 0.262 4.582 4.320 -0.000 0.000 0.266 228 K C -1.132 175.467 176.600 -0.002 0.000 0.975 228 K CA -0.685 55.604 56.287 0.004 0.000 0.865 228 K CB 0.858 33.378 32.500 0.033 0.000 1.087 228 K HN 0.087 nan 8.250 nan 0.000 0.446 229 D N 2.533 122.937 120.400 0.007 0.000 2.383 229 D HA 0.172 4.812 4.640 -0.000 0.000 0.252 229 D C 0.124 176.434 176.300 0.017 0.000 1.166 229 D CA 0.367 54.370 54.000 0.006 0.000 0.879 229 D CB 1.657 42.461 40.800 0.007 0.000 1.164 229 D HN 0.749 nan 8.370 nan 0.000 0.462 230 G N 0.627 109.435 108.800 0.014 0.000 3.251 230 G HA2 0.366 4.326 3.960 -0.000 0.000 0.248 230 G HA3 0.366 4.326 3.960 -0.000 0.000 0.248 230 G C 0.855 175.771 174.900 0.027 0.000 1.320 230 G CA -0.629 44.490 45.100 0.032 0.000 0.982 230 G HN 0.411 nan 8.290 nan 0.000 0.575 231 L N -0.420 120.826 121.223 0.039 0.000 2.478 231 L HA 0.302 4.642 4.340 -0.000 0.000 0.223 231 L C 0.462 177.352 176.870 0.033 0.000 1.140 231 L CA 0.795 55.657 54.840 0.037 0.000 0.842 231 L CB -0.441 41.646 42.059 0.047 0.000 0.953 231 L HN 0.134 nan 8.230 nan 0.000 0.452 232 I N -0.948 119.637 120.570 0.025 0.000 2.740 232 I HA 0.181 4.351 4.170 -0.000 0.000 0.303 232 I C -0.349 175.745 176.117 -0.038 0.000 1.044 232 I CA -0.633 60.669 61.300 0.003 0.000 1.064 232 I CB 2.116 40.125 38.000 0.014 0.000 1.249 232 I HN -0.038 nan 8.210 nan 0.000 0.433 233 N N 2.522 121.187 118.700 -0.057 0.000 2.472 233 N HA 0.366 5.106 4.740 -0.000 0.000 0.277 233 N C -1.080 174.360 175.510 -0.117 0.000 1.081 233 N CA -0.254 52.758 53.050 -0.064 0.000 0.973 233 N CB 2.009 40.469 38.487 -0.044 0.000 1.105 233 N HN 0.202 nan 8.380 nan 0.000 0.470 234 V N 2.471 122.332 119.914 -0.090 0.000 2.380 234 V HA 0.192 4.312 4.120 -0.000 0.000 0.286 234 V C -1.145 174.927 176.094 -0.036 0.000 1.015 234 V CA -0.717 61.521 62.300 -0.103 0.000 0.834 234 V CB 1.176 32.936 31.823 -0.105 0.000 1.009 234 V HN 0.652 nan 8.190 nan 0.000 0.428 235 D N 4.427 124.804 120.400 -0.039 0.000 2.317 235 D HA 0.139 4.779 4.640 -0.000 0.000 0.252 235 D C 0.757 177.081 176.300 0.041 0.000 1.174 235 D CA -0.142 53.865 54.000 0.011 0.000 0.866 235 D CB 0.971 41.763 40.800 -0.013 0.000 1.127 235 D HN 0.492 nan 8.370 nan 0.000 0.467 236 F N 4.210 124.140 119.950 -0.032 0.000 2.250 236 F HA -0.165 4.362 4.527 -0.000 0.000 0.301 236 F C 1.963 177.749 175.800 -0.023 0.000 1.077 236 F CA 1.555 59.541 58.000 -0.023 0.000 1.348 236 F CB -0.055 38.936 39.000 -0.015 0.000 1.040 236 F HN 0.500 nan 8.300 nan 0.000 0.509 237 A N -0.283 122.523 122.820 -0.024 0.000 1.972 237 A HA -0.172 4.148 4.320 -0.000 0.000 0.219 237 A C 2.014 179.501 177.584 -0.162 0.000 1.169 237 A CA 1.944 53.925 52.037 -0.093 0.000 0.635 237 A CB -0.738 18.257 19.000 -0.009 0.000 0.810 237 A HN 0.415 nan 8.150 nan 0.000 0.446 238 D N -0.390 119.929 120.400 -0.135 0.000 2.137 238 D HA -0.048 4.592 4.640 -0.000 0.000 0.202 238 D C 2.139 178.339 176.300 -0.168 0.000 0.970 238 D CA 1.268 55.194 54.000 -0.123 0.000 0.837 238 D CB -0.424 40.322 40.800 -0.091 0.000 0.981 238 D HN 0.198 nan 8.370 nan 0.000 0.475 239 V N 1.337 121.121 119.914 -0.218 0.000 2.332 239 V HA -0.267 3.853 4.120 -0.000 0.000 0.248 239 V C 2.484 178.392 176.094 -0.311 0.000 1.055 239 V CA 1.694 63.857 62.300 -0.227 0.000 1.038 239 V CB -0.425 31.267 31.823 -0.219 0.000 0.651 239 V HN 0.135 nan 8.190 nan 0.000 0.450 240 K N 0.004 120.093 120.400 -0.518 0.000 2.057 240 K HA -0.151 4.168 4.320 -0.000 0.000 0.207 240 K C 2.211 178.667 176.600 -0.239 0.000 1.049 240 K CA 1.487 57.494 56.287 -0.467 0.000 0.931 240 K CB -0.366 31.765 32.500 -0.615 0.000 0.714 240 K HN 0.436 nan 8.250 nan 0.000 0.440 241 A N 0.334 123.040 122.820 -0.190 0.000 1.877 241 A HA -0.110 4.210 4.320 -0.000 0.000 0.216 241 A C 2.209 179.739 177.584 -0.090 0.000 1.186 241 A CA 1.707 53.675 52.037 -0.114 0.000 0.620 241 A CB -0.660 18.288 19.000 -0.087 0.000 0.822 241 A HN 0.159 nan 8.150 nan 0.000 0.443 242 V N -0.229 119.631 119.914 -0.090 0.000 2.515 242 V HA -0.221 3.898 4.120 -0.000 0.000 0.250 242 V C 2.400 178.460 176.094 -0.056 0.000 1.058 242 V CA 1.956 64.221 62.300 -0.058 0.000 1.064 242 V CB -0.640 31.158 31.823 -0.042 0.000 0.675 242 V HN 0.549 nan 8.190 nan 0.000 0.461 243 M N -0.556 118.994 119.600 -0.083 0.000 2.502 243 M HA 0.090 4.569 4.480 -0.000 0.000 0.243 243 M C 1.627 177.882 176.300 -0.075 0.000 1.130 243 M CA 0.277 55.534 55.300 -0.072 0.000 1.055 243 M CB -0.314 32.235 32.600 -0.085 0.000 1.457 243 M HN 0.287 nan 8.290 nan 0.000 0.488 244 N N 2.488 121.138 118.700 -0.084 0.000 2.573 244 N HA -0.087 4.653 4.740 -0.000 0.000 0.187 244 N C 0.072 175.553 175.510 -0.048 0.000 1.107 244 N CA 0.922 53.930 53.050 -0.070 0.000 0.918 244 N CB -0.057 38.387 38.487 -0.071 0.000 0.966 244 N HN 0.657 nan 8.380 nan 0.000 0.448 245 N N -3.050 115.624 118.700 -0.042 0.000 2.545 245 N HA 0.157 4.897 4.740 -0.000 0.000 0.283 245 N C 1.049 176.544 175.510 -0.025 0.000 1.596 245 N CA -0.244 52.787 53.050 -0.032 0.000 0.862 245 N CB 0.126 38.596 38.487 -0.030 0.000 1.422 245 N HN -0.178 nan 8.380 nan 0.000 0.489 246 G N 0.256 109.042 108.800 -0.023 0.000 2.479 246 G HA2 0.149 4.109 3.960 -0.000 0.000 0.220 246 G HA3 0.149 4.109 3.960 -0.000 0.000 0.220 246 G C 1.168 176.065 174.900 -0.005 0.000 1.115 246 G CA 0.702 45.796 45.100 -0.010 0.000 0.757 246 G HN 0.744 nan 8.290 nan 0.000 0.560 247 G N -0.214 108.579 108.800 -0.012 0.000 2.596 247 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.304 247 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.304 247 G C 0.148 175.051 174.900 0.005 0.000 1.189 247 G CA 0.285 45.376 45.100 -0.014 0.000 0.986 247 G HN 0.736 nan 8.290 nan 0.000 0.548 248 L N 1.439 122.669 121.223 0.012 0.000 2.295 248 L HA 0.676 5.016 4.340 -0.000 0.000 0.285 248 L C 0.464 177.359 176.870 0.042 0.000 1.035 248 L CA -0.138 54.729 54.840 0.045 0.000 0.806 248 L CB 1.255 43.350 42.059 0.061 0.000 1.214 248 L HN 1.243 nan 8.230 nan 0.000 0.426 249 A N 6.121 128.971 122.820 0.051 0.000 2.414 249 A HA 0.801 5.120 4.320 -0.000 0.000 0.306 249 A C -1.011 176.600 177.584 0.045 0.000 1.054 249 A CA -0.643 51.420 52.037 0.045 0.000 0.724 249 A CB 1.918 20.945 19.000 0.044 0.000 1.267 249 A HN 0.740 nan 8.150 nan 0.000 0.418 250 M N 3.091 122.714 119.600 0.038 0.000 2.326 250 M HA 0.395 4.874 4.480 -0.000 0.000 0.306 250 M C -0.132 176.185 176.300 0.027 0.000 1.054 250 M CA -0.399 54.919 55.300 0.030 0.000 0.922 250 M CB 1.891 34.507 32.600 0.027 0.000 1.632 250 M HN 0.811 nan 8.290 nan 0.000 0.436 251 I N 1.486 122.069 120.570 0.022 0.000 3.194 251 I HA 0.492 4.662 4.170 -0.000 0.000 0.283 251 I C 0.099 176.225 176.117 0.014 0.000 1.199 251 I CA 0.445 61.757 61.300 0.020 0.000 1.328 251 I CB 0.869 38.875 38.000 0.011 0.000 1.404 251 I HN 0.808 nan 8.210 nan 0.000 0.618 252 G N 7.241 116.049 108.800 0.014 0.000 2.413 252 G HA2 0.470 4.430 3.960 -0.000 0.000 0.285 252 G HA3 0.470 4.430 3.960 -0.000 0.000 0.285 252 G C -1.253 173.652 174.900 0.007 0.000 1.337 252 G CA -0.518 44.588 45.100 0.010 0.000 1.324 252 G HN 0.530 nan 8.290 nan 0.000 0.611 253 I N 1.468 122.039 120.570 0.001 0.000 2.562 253 I HA 0.866 5.036 4.170 -0.000 0.000 0.301 253 I C 0.673 176.788 176.117 -0.004 0.000 1.003 253 I CA -0.881 60.417 61.300 -0.004 0.000 1.127 253 I CB 2.404 40.398 38.000 -0.010 0.000 1.304 253 I HN 0.602 nan 8.210 nan 0.000 0.446 254 G N 3.542 112.337 108.800 -0.008 0.000 2.677 254 G HA2 0.738 4.698 3.960 -0.000 0.000 0.291 254 G HA3 0.738 4.698 3.960 -0.000 0.000 0.291 254 G C -1.908 172.986 174.900 -0.012 0.000 1.435 254 G CA -0.494 44.602 45.100 -0.006 0.000 0.826 254 G HN 0.751 nan 8.290 nan 0.000 0.491 255 E N -1.270 118.924 120.200 -0.009 0.000 2.431 255 E HA 0.563 4.913 4.350 -0.000 0.000 0.287 255 E C -1.458 175.137 176.600 -0.007 0.000 1.032 255 E CA -0.910 55.483 56.400 -0.012 0.000 0.839 255 E CB 1.400 31.090 29.700 -0.016 0.000 1.218 255 E HN 0.612 nan 8.360 nan 0.000 0.424 256 S N 0.216 115.912 115.700 -0.007 0.000 2.632 256 S HA 0.403 4.873 4.470 -0.000 0.000 0.289 256 S C -0.870 173.727 174.600 -0.004 0.000 1.115 256 S CA -0.369 57.829 58.200 -0.004 0.000 0.889 256 S CB 1.910 65.109 63.200 -0.002 0.000 1.116 256 S HN 0.689 nan 8.310 nan 0.000 0.486 257 D N 0.486 120.885 120.400 -0.002 0.000 2.448 257 D HA 0.159 4.799 4.640 -0.000 0.000 0.256 257 D C 1.026 177.325 176.300 -0.001 0.000 1.108 257 D CA 0.477 54.476 54.000 -0.002 0.000 0.848 257 D CB 0.441 41.240 40.800 -0.002 0.000 1.281 257 D HN 0.575 nan 8.370 nan 0.000 0.509 258 S N 0.294 115.993 115.700 -0.000 0.000 2.629 258 S HA 0.051 4.521 4.470 -0.000 0.000 0.250 258 S C 1.429 176.029 174.600 0.000 0.000 1.318 258 S CA -0.103 58.098 58.200 0.000 0.000 0.970 258 S CB 0.557 63.757 63.200 0.000 0.000 0.996 258 S HN -0.050 nan 8.310 nan 0.000 0.563 259 E N 1.560 121.760 120.200 0.001 0.000 2.015 259 E HA -0.083 4.267 4.350 -0.000 0.000 0.191 259 E C 1.185 177.786 176.600 0.001 0.000 0.991 259 E CA 1.146 57.547 56.400 0.001 0.000 0.802 259 E CB -0.312 29.388 29.700 0.001 0.000 0.759 259 E HN 0.742 nan 8.360 nan 0.000 0.447 260 K N 2.638 123.038 120.400 0.000 0.000 3.100 260 K HA 0.097 4.417 4.320 -0.000 0.000 0.256 260 K C 1.194 177.794 176.600 -0.000 0.000 1.146 260 K CA -0.095 56.192 56.287 0.000 0.000 1.233 260 K CB -0.250 32.249 32.500 -0.000 0.000 1.226 260 K HN 0.124 nan 8.250 nan 0.000 0.442 261 R N 0.265 120.764 120.500 -0.000 0.000 2.133 261 R HA -0.260 4.080 4.340 -0.000 0.000 0.245 261 R C 1.916 178.216 176.300 -0.001 0.000 1.137 261 R CA 1.838 57.938 56.100 -0.001 0.000 0.947 261 R CB -1.166 29.134 30.300 -0.001 0.000 0.865 261 R HN 0.224 nan 8.270 nan 0.000 0.437 262 A N 1.677 124.497 122.820 0.000 0.000 1.865 262 A HA -0.242 4.078 4.320 -0.000 0.000 0.217 262 A C 2.273 179.856 177.584 -0.001 0.000 1.191 262 A CA 1.987 54.025 52.037 0.001 0.000 0.623 262 A CB -0.568 18.434 19.000 0.002 0.000 0.826 262 A HN 0.430 nan 8.150 nan 0.000 0.444 263 K N -0.187 120.212 120.400 -0.002 0.000 2.211 263 K HA -0.156 4.164 4.320 -0.000 0.000 0.204 263 K C 1.865 178.464 176.600 -0.002 0.000 1.047 263 K CA 1.885 58.170 56.287 -0.003 0.000 0.935 263 K CB -0.132 32.366 32.500 -0.003 0.000 0.728 263 K HN 0.680 nan 8.250 nan 0.000 0.452 264 E N -0.843 119.356 120.200 -0.001 0.000 2.045 264 E HA -0.015 4.335 4.350 -0.000 0.000 0.190 264 E C 1.986 178.585 176.600 -0.001 0.000 0.968 264 E CA 0.610 57.009 56.400 -0.001 0.000 0.813 264 E CB -0.157 29.543 29.700 -0.001 0.000 0.780 264 E HN 0.366 nan 8.360 nan 0.000 0.455 265 A N 1.181 124.000 122.820 -0.002 0.000 1.915 265 A HA -0.258 4.061 4.320 -0.000 0.000 0.220 265 A C 2.456 180.040 177.584 -0.001 0.000 1.198 265 A CA 2.012 54.047 52.037 -0.003 0.000 0.647 265 A CB -1.101 17.896 19.000 -0.005 0.000 0.825 265 A HN 0.149 nan 8.150 nan 0.000 0.456 266 V N 0.781 120.695 119.914 -0.001 0.000 2.220 266 V HA -0.279 3.841 4.120 -0.000 0.000 0.246 266 V C 2.887 178.981 176.094 0.001 0.000 1.049 266 V CA 2.566 64.866 62.300 0.001 0.000 1.003 266 V CB -1.373 30.449 31.823 -0.002 0.000 0.634 266 V HN 0.818 nan 8.190 nan 0.000 0.444 267 S N -0.360 115.340 115.700 -0.000 0.000 2.465 267 S HA -0.240 4.230 4.470 -0.000 0.000 0.241 267 S C 1.890 176.492 174.600 0.003 0.000 1.000 267 S CA 1.987 60.188 58.200 0.001 0.000 0.964 267 S CB -0.638 62.562 63.200 0.000 0.000 0.763 267 S HN 0.575 nan 8.310 nan 0.000 0.512 268 M N 1.464 121.065 119.600 0.002 0.000 2.160 268 M HA 0.126 4.606 4.480 -0.000 0.000 0.264 268 M C 2.344 178.647 176.300 0.004 0.000 1.073 268 M CA 1.469 56.771 55.300 0.003 0.000 1.142 268 M CB -0.431 32.170 32.600 0.002 0.000 1.358 268 M HN 0.439 nan 8.290 nan 0.000 0.422 269 A N 0.456 123.278 122.820 0.003 0.000 1.969 269 A HA -0.082 4.238 4.320 -0.000 0.000 0.218 269 A C 1.959 179.548 177.584 0.007 0.000 1.169 269 A CA 1.120 53.160 52.037 0.005 0.000 0.635 269 A CB -0.975 18.028 19.000 0.005 0.000 0.810 269 A HN 0.589 nan 8.150 nan 0.000 0.445 270 L N -0.818 120.409 121.223 0.007 0.000 2.456 270 L HA -0.097 4.242 4.340 -0.000 0.000 0.224 270 L C 1.242 178.117 176.870 0.008 0.000 1.148 270 L CA 1.007 55.851 54.840 0.008 0.000 0.825 270 L CB -0.313 41.749 42.059 0.005 0.000 0.937 270 L HN 0.508 nan 8.230 nan 0.000 0.450 271 N N -1.791 116.913 118.700 0.008 0.000 2.200 271 N HA 0.028 4.768 4.740 -0.000 0.000 0.224 271 N C 0.216 175.732 175.510 0.010 0.000 1.179 271 N CA -0.256 52.800 53.050 0.009 0.000 0.877 271 N CB 0.791 39.283 38.487 0.009 0.000 1.072 271 N HN -0.036 nan 8.380 nan 0.000 0.519 272 S N 2.210 117.915 115.700 0.009 0.000 2.533 272 S HA 0.085 4.555 4.470 -0.000 0.000 0.282 272 S C -1.166 173.440 174.600 0.010 0.000 1.304 272 S CA -1.389 56.816 58.200 0.009 0.000 1.063 272 S CB 0.721 63.924 63.200 0.005 0.000 0.881 272 S HN 0.192 nan 8.310 nan 0.000 0.493 273 P HA -0.105 nan 4.420 nan 0.000 0.221 273 P C 1.252 178.558 177.300 0.010 0.000 1.145 273 P CA 0.624 63.734 63.100 0.016 0.000 0.795 273 P CB 0.098 31.813 31.700 0.026 0.000 0.775 274 L N -0.891 120.333 121.223 0.002 0.000 2.191 274 L HA -0.069 4.271 4.340 -0.000 0.000 0.212 274 L C 1.990 178.860 176.870 0.000 0.000 1.103 274 L CA 1.252 56.088 54.840 -0.007 0.000 0.769 274 L CB -1.224 40.827 42.059 -0.013 0.000 0.908 274 L HN -0.024 nan 8.230 nan 0.000 0.438 275 L N 0.402 121.629 121.223 0.007 0.000 2.583 275 L HA 0.044 4.383 4.340 -0.000 0.000 0.239 275 L C 0.051 176.930 176.870 0.015 0.000 1.347 275 L CA -0.257 54.591 54.840 0.012 0.000 1.246 275 L CB -0.436 41.631 42.059 0.013 0.000 1.496 275 L HN 0.054 nan 8.230 nan 0.000 0.413 276 D N 1.530 121.939 120.400 0.014 0.000 2.545 276 D HA 0.260 4.900 4.640 -0.000 0.000 0.227 276 D C -0.678 175.637 176.300 0.024 0.000 1.150 276 D CA 0.399 54.410 54.000 0.018 0.000 1.046 276 D CB 0.235 41.045 40.800 0.016 0.000 1.098 276 D HN 0.036 nan 8.370 nan 0.000 0.502 277 V N 2.395 122.322 119.914 0.023 0.000 3.002 277 V HA 0.122 4.242 4.120 -0.000 0.000 0.259 277 V C -1.568 174.537 176.094 0.019 0.000 1.748 277 V CA -1.111 61.204 62.300 0.025 0.000 0.954 277 V CB 2.001 33.842 31.823 0.030 0.000 1.323 277 V HN 0.213 nan 8.190 nan 0.000 0.458 278 D N 3.852 124.263 120.400 0.018 0.000 2.424 278 D HA 0.314 4.954 4.640 -0.000 0.000 0.244 278 D C 0.888 177.196 176.300 0.013 0.000 1.134 278 D CA 0.476 54.484 54.000 0.014 0.000 0.881 278 D CB 1.220 42.027 40.800 0.011 0.000 1.191 278 D HN 0.736 nan 8.370 nan 0.000 0.445 279 I N -0.312 120.264 120.570 0.011 0.000 3.947 279 I HA 0.206 4.376 4.170 -0.000 0.000 0.327 279 I C 0.816 176.937 176.117 0.007 0.000 1.519 279 I CA -0.474 60.832 61.300 0.010 0.000 1.122 279 I CB 0.378 38.385 38.000 0.012 0.000 1.146 279 I HN 0.074 nan 8.210 nan 0.000 0.442 280 D N 2.034 122.437 120.400 0.006 0.000 2.221 280 D HA -0.134 4.506 4.640 -0.000 0.000 0.204 280 D C 1.670 177.971 176.300 0.002 0.000 0.982 280 D CA 1.397 55.399 54.000 0.003 0.000 0.857 280 D CB -0.386 40.416 40.800 0.003 0.000 0.934 280 D HN 0.402 nan 8.370 nan 0.000 0.475 281 G N -0.601 108.200 108.800 0.003 0.000 3.959 281 G HA2 0.485 4.445 3.960 -0.000 0.000 0.298 281 G HA3 0.485 4.445 3.960 -0.000 0.000 0.298 281 G C 0.156 175.058 174.900 0.002 0.000 1.211 281 G CA -0.147 44.953 45.100 0.001 0.000 1.001 281 G HN 0.491 nan 8.290 nan 0.000 0.561 282 A N -0.251 122.572 122.820 0.005 0.000 2.540 282 A HA 0.432 4.752 4.320 -0.000 0.000 0.239 282 A C 1.442 179.030 177.584 0.005 0.000 1.061 282 A CA 0.782 52.824 52.037 0.007 0.000 0.758 282 A CB 0.581 19.587 19.000 0.010 0.000 0.991 282 A HN 0.218 nan 8.150 nan 0.000 0.502 283 T N 1.411 115.968 114.554 0.004 0.000 2.976 283 T HA 0.384 4.734 4.350 -0.000 0.000 0.257 283 T C 0.885 175.588 174.700 0.005 0.000 1.051 283 T CA 1.492 63.593 62.100 0.002 0.000 1.141 283 T CB -0.187 68.679 68.868 -0.003 0.000 0.881 283 T HN 1.195 nan 8.240 nan 0.000 0.461 284 G N -0.533 108.273 108.800 0.009 0.000 2.687 284 G HA2 0.724 4.684 3.960 -0.000 0.000 0.291 284 G HA3 0.724 4.684 3.960 -0.000 0.000 0.291 284 G C -1.782 173.133 174.900 0.024 0.000 1.420 284 G CA -0.061 45.048 45.100 0.015 0.000 0.796 284 G HN 0.478 nan 8.290 nan 0.000 0.485 285 A N -1.118 121.723 122.820 0.035 0.000 2.586 285 A HA 0.805 5.125 4.320 -0.000 0.000 0.290 285 A C -2.018 175.604 177.584 0.063 0.000 1.086 285 A CA -0.526 51.539 52.037 0.047 0.000 0.665 285 A CB 1.126 20.153 19.000 0.046 0.000 1.279 285 A HN 1.093 nan 8.150 nan 0.000 0.423 286 L N 0.959 122.226 121.223 0.072 0.000 2.476 286 L HA 0.604 4.944 4.340 -0.000 0.000 0.269 286 L C -1.206 175.728 176.870 0.106 0.000 0.965 286 L CA -0.058 54.834 54.840 0.085 0.000 0.845 286 L CB 1.823 43.926 42.059 0.073 0.000 1.259 286 L HN 0.638 nan 8.230 nan 0.000 0.403 287 I N 1.990 122.645 120.570 0.141 0.000 2.509 287 I HA 0.392 4.562 4.170 -0.000 0.000 0.293 287 I C -0.699 175.546 176.117 0.212 0.000 1.020 287 I CA -0.564 60.830 61.300 0.158 0.000 1.088 287 I CB 2.134 40.224 38.000 0.150 0.000 1.267 287 I HN 0.624 nan 8.210 nan 0.000 0.430 288 H N 5.463 124.573 119.070 0.068 0.000 3.036 288 H HA 0.406 4.962 4.556 -0.000 0.000 0.295 288 H C -1.713 173.642 175.328 0.044 0.000 1.124 288 H CA -0.627 55.455 56.048 0.056 0.000 1.507 288 H CB 1.910 31.694 29.762 0.036 0.000 1.591 288 H HN 0.421 nan 8.280 nan 0.000 0.510 289 V N 7.379 127.419 119.914 0.211 0.000 2.385 289 V HA 0.362 4.482 4.120 -0.000 0.000 0.269 289 V C -0.495 175.616 176.094 0.027 0.000 1.043 289 V CA -0.097 62.246 62.300 0.071 0.000 0.906 289 V CB 0.618 32.489 31.823 0.080 0.000 0.995 289 V HN 0.739 nan 8.190 nan 0.000 0.467 290 M N 6.320 125.864 119.600 -0.094 0.000 2.644 290 M HA 0.914 5.394 4.480 -0.000 0.000 0.316 290 M C 0.309 176.582 176.300 -0.045 0.000 1.200 290 M CA -0.088 55.151 55.300 -0.102 0.000 0.944 290 M CB 2.190 34.652 32.600 -0.230 0.000 1.691 290 M HN 0.807 nan 8.290 nan 0.000 0.471 291 G N 0.526 109.313 108.800 -0.023 0.000 2.430 291 G HA2 0.566 4.526 3.960 -0.000 0.000 0.300 291 G HA3 0.566 4.526 3.960 -0.000 0.000 0.300 291 G C -3.409 171.489 174.900 -0.003 0.000 1.330 291 G CA -0.806 44.287 45.100 -0.012 0.000 0.813 291 G HN 0.405 nan 8.290 nan 0.000 0.487 292 P HA 0.223 nan 4.420 nan 0.000 0.275 292 P C 0.386 177.690 177.300 0.007 0.000 1.266 292 P CA -0.035 63.066 63.100 0.002 0.000 0.793 292 P CB 1.599 33.299 31.700 0.001 0.000 1.074 293 E N 1.158 121.362 120.200 0.007 0.000 2.147 293 E HA -0.247 4.103 4.350 -0.000 0.000 0.199 293 E C 0.802 177.408 176.600 0.010 0.000 1.005 293 E CA 2.232 58.638 56.400 0.009 0.000 0.810 293 E CB -1.095 28.609 29.700 0.008 0.000 0.736 293 E HN 0.507 nan 8.360 nan 0.000 0.460 294 D N -0.431 119.974 120.400 0.009 0.000 2.344 294 D HA -0.012 4.628 4.640 -0.000 0.000 0.242 294 D C 0.200 176.507 176.300 0.011 0.000 1.159 294 D CA -0.231 53.774 54.000 0.009 0.000 0.859 294 D CB -0.421 40.383 40.800 0.007 0.000 0.925 294 D HN 0.183 nan 8.370 nan 0.000 0.510 295 L N 1.650 122.881 121.223 0.014 0.000 2.416 295 L HA 0.324 4.664 4.340 -0.000 0.000 0.272 295 L C 0.181 177.064 176.870 0.021 0.000 1.161 295 L CA 0.290 55.141 54.840 0.018 0.000 0.845 295 L CB 0.779 42.852 42.059 0.022 0.000 1.119 295 L HN 0.244 nan 8.230 nan 0.000 0.464 296 T N 1.786 116.352 114.554 0.021 0.000 2.924 296 T HA 0.402 4.752 4.350 -0.000 0.000 0.291 296 T C 1.200 175.917 174.700 0.028 0.000 1.045 296 T CA -0.839 61.275 62.100 0.022 0.000 1.015 296 T CB 0.903 69.781 68.868 0.017 0.000 1.103 296 T HN 0.574 nan 8.240 nan 0.000 0.496 297 L N 0.602 121.844 121.223 0.031 0.000 2.261 297 L HA -0.064 4.276 4.340 -0.000 0.000 0.216 297 L C 2.710 179.597 176.870 0.029 0.000 1.114 297 L CA 1.111 55.974 54.840 0.038 0.000 0.777 297 L CB -0.417 41.664 42.059 0.038 0.000 0.910 297 L HN 0.711 nan 8.230 nan 0.000 0.440 298 E N 0.226 120.438 120.200 0.020 0.000 2.046 298 E HA -0.190 4.159 4.350 -0.000 0.000 0.190 298 E C 2.032 178.637 176.600 0.009 0.000 0.982 298 E CA 1.031 57.438 56.400 0.012 0.000 0.800 298 E CB -0.103 29.603 29.700 0.009 0.000 0.756 298 E HN 0.533 nan 8.360 nan 0.000 0.449 299 E N 1.117 121.324 120.200 0.012 0.000 2.038 299 E HA -0.196 4.154 4.350 -0.000 0.000 0.195 299 E C 2.071 178.678 176.600 0.012 0.000 1.000 299 E CA 1.369 57.775 56.400 0.010 0.000 0.803 299 E CB -0.201 29.507 29.700 0.013 0.000 0.750 299 E HN 0.226 nan 8.360 nan 0.000 0.448 300 A N 1.251 124.087 122.820 0.027 0.000 1.873 300 A HA -0.303 4.017 4.320 -0.000 0.000 0.218 300 A C 2.128 179.718 177.584 0.011 0.000 1.193 300 A CA 2.154 54.216 52.037 0.042 0.000 0.629 300 A CB -0.613 18.432 19.000 0.075 0.000 0.826 300 A HN 0.062 nan 8.150 nan 0.000 0.447 301 R N -0.237 120.264 120.500 0.002 0.000 2.103 301 R HA -0.197 4.142 4.340 -0.000 0.000 0.242 301 R C 2.118 178.387 176.300 -0.051 0.000 1.142 301 R CA 2.041 58.118 56.100 -0.037 0.000 0.960 301 R CB -0.446 29.844 30.300 -0.017 0.000 0.858 301 R HN 0.628 nan 8.270 nan 0.000 0.439 302 E N -0.425 119.759 120.200 -0.026 0.000 2.058 302 E HA -0.148 4.202 4.350 -0.000 0.000 0.194 302 E C 1.797 178.379 176.600 -0.030 0.000 0.997 302 E CA 1.959 58.344 56.400 -0.024 0.000 0.801 302 E CB -0.377 29.317 29.700 -0.011 0.000 0.746 302 E HN 0.166 nan 8.360 nan 0.000 0.450 303 V N -0.091 119.809 119.914 -0.022 0.000 2.233 303 V HA -0.283 3.837 4.120 -0.000 0.000 0.247 303 V C 2.504 178.572 176.094 -0.044 0.000 1.050 303 V CA 1.780 64.068 62.300 -0.019 0.000 1.010 303 V CB -0.678 31.146 31.823 0.003 0.000 0.637 303 V HN 0.211 nan 8.190 nan 0.000 0.444 304 V N 0.366 120.230 119.914 -0.084 0.000 2.252 304 V HA -0.327 3.793 4.120 -0.000 0.000 0.249 304 V C 2.762 178.771 176.094 -0.142 0.000 1.056 304 V CA 2.279 64.479 62.300 -0.167 0.000 1.022 304 V CB -1.381 30.208 31.823 -0.389 0.000 0.641 304 V HN 0.580 nan 8.190 nan 0.000 0.445 305 A N -0.230 122.516 122.820 -0.122 0.000 1.927 305 A HA -0.302 4.018 4.320 -0.000 0.000 0.220 305 A C 2.380 179.929 177.584 -0.059 0.000 1.185 305 A CA 2.907 54.891 52.037 -0.088 0.000 0.639 305 A CB -1.151 17.811 19.000 -0.065 0.000 0.820 305 A HN 0.558 nan 8.150 nan 0.000 0.451 306 T N -0.468 114.058 114.554 -0.047 0.000 2.643 306 T HA -0.129 4.221 4.350 -0.000 0.000 0.264 306 T C 1.866 176.550 174.700 -0.027 0.000 1.045 306 T CA 1.666 63.748 62.100 -0.030 0.000 1.155 306 T CB -0.617 68.238 68.868 -0.021 0.000 0.863 306 T HN 0.151 nan 8.240 nan 0.000 0.420 307 V N 1.369 121.265 119.914 -0.029 0.000 2.490 307 V HA -0.167 3.953 4.120 -0.000 0.000 0.250 307 V C 2.730 178.810 176.094 -0.024 0.000 1.061 307 V CA 1.842 64.130 62.300 -0.019 0.000 1.064 307 V CB -0.774 31.041 31.823 -0.012 0.000 0.670 307 V HN 0.496 nan 8.190 nan 0.000 0.461 308 S N 0.808 116.483 115.700 -0.043 0.000 2.368 308 S HA -0.172 4.298 4.470 -0.000 0.000 0.225 308 S C 2.089 176.673 174.600 -0.026 0.000 1.030 308 S CA 1.823 59.998 58.200 -0.042 0.000 0.999 308 S CB -0.337 62.822 63.200 -0.069 0.000 0.844 308 S HN 0.816 nan 8.310 nan 0.000 0.459 309 S N 0.428 116.113 115.700 -0.025 0.000 2.603 309 S HA 0.182 4.651 4.470 -0.000 0.000 0.229 309 S C 1.490 176.084 174.600 -0.011 0.000 0.972 309 S CA -0.129 58.061 58.200 -0.017 0.000 0.935 309 S CB -0.152 63.038 63.200 -0.017 0.000 0.769 309 S HN 0.371 nan 8.310 nan 0.000 0.536 310 R N 0.495 120.989 120.500 -0.009 0.000 2.221 310 R HA 0.446 4.786 4.340 -0.000 0.000 0.195 310 R C 0.895 177.194 176.300 -0.001 0.000 0.956 310 R CA 0.150 56.248 56.100 -0.004 0.000 1.064 310 R CB -0.611 29.688 30.300 -0.002 0.000 1.049 310 R HN 0.422 nan 8.270 nan 0.000 0.534 311 L N 0.828 122.050 121.223 -0.001 0.000 2.543 311 L HA 0.238 4.577 4.340 -0.000 0.000 0.231 311 L C 0.518 177.388 176.870 0.000 0.000 1.194 311 L CA -0.919 53.922 54.840 0.002 0.000 0.823 311 L CB -0.048 42.013 42.059 0.005 0.000 1.374 311 L HN -0.064 nan 8.230 nan 0.000 0.507 312 D N 0.828 121.229 120.400 0.001 0.000 2.488 312 D HA -0.012 4.628 4.640 -0.000 0.000 0.238 312 D C -1.463 174.836 176.300 -0.001 0.000 1.138 312 D CA -0.960 53.040 54.000 -0.000 0.000 0.873 312 D CB 0.793 41.594 40.800 0.000 0.000 1.183 312 D HN 0.245 nan 8.370 nan 0.000 0.458 313 P HA -0.169 nan 4.420 nan 0.000 0.223 313 P C -0.193 177.106 177.300 -0.001 0.000 1.144 313 P CA 1.225 64.324 63.100 -0.003 0.000 0.783 313 P CB 0.119 31.818 31.700 -0.003 0.000 0.771 314 N N -0.684 118.017 118.700 0.001 0.000 2.401 314 N HA 0.303 5.043 4.740 -0.000 0.000 0.264 314 N C -0.259 175.254 175.510 0.005 0.000 1.238 314 N CA -0.456 52.596 53.050 0.003 0.000 0.889 314 N CB 0.439 38.927 38.487 0.001 0.000 1.196 314 N HN 0.049 nan 8.380 nan 0.000 0.511 315 A N 1.056 123.880 122.820 0.007 0.000 2.366 315 A HA 0.236 4.555 4.320 -0.000 0.000 0.272 315 A C 0.707 178.303 177.584 0.019 0.000 1.135 315 A CA -0.307 51.736 52.037 0.010 0.000 0.804 315 A CB 0.110 19.116 19.000 0.010 0.000 1.064 315 A HN 0.267 nan 8.150 nan 0.000 0.499 316 T N 1.145 115.711 114.554 0.019 0.000 2.752 316 T HA 0.535 4.884 4.350 -0.000 0.000 0.295 316 T C -0.207 174.521 174.700 0.047 0.000 0.923 316 T CA -0.002 62.115 62.100 0.029 0.000 1.112 316 T CB -0.510 68.364 68.868 0.011 0.000 0.884 316 T HN 0.351 nan 8.240 nan 0.000 0.525 317 I N 4.391 125.013 120.570 0.088 0.000 2.406 317 I HA 0.398 4.568 4.170 -0.000 0.000 0.290 317 I C -0.294 175.951 176.117 0.212 0.000 0.999 317 I CA -1.283 60.102 61.300 0.142 0.000 1.124 317 I CB 1.692 39.780 38.000 0.147 0.000 1.289 317 I HN 0.451 nan 8.210 nan 0.000 0.441 318 I N 7.256 127.913 120.570 0.145 0.000 2.354 318 I HA 0.360 4.530 4.170 -0.000 0.000 0.292 318 I C -0.689 175.501 176.117 0.122 0.000 0.989 318 I CA -0.645 60.678 61.300 0.038 0.000 1.188 318 I CB 0.952 38.942 38.000 -0.017 0.000 1.342 318 I HN 0.467 nan 8.210 nan 0.000 0.457 319 Y N 3.334 123.636 120.300 0.002 0.000 2.534 319 Y HA 0.907 5.457 4.550 -0.000 0.000 0.345 319 Y C -0.246 175.656 175.900 0.004 0.000 1.031 319 Y CA -1.345 56.763 58.100 0.013 0.000 1.022 319 Y CB 1.602 40.076 38.460 0.022 0.000 1.292 319 Y HN 0.632 nan 8.280 nan 0.000 0.459 320 G N 0.074 108.929 108.800 0.091 0.000 2.695 320 G HA2 0.752 4.712 3.960 -0.000 0.000 0.290 320 G HA3 0.752 4.712 3.960 -0.000 0.000 0.290 320 G C -2.058 172.937 174.900 0.158 0.000 1.410 320 G CA -0.787 44.330 45.100 0.027 0.000 0.844 320 G HN 1.262 nan 8.290 nan 0.000 0.478 321 A N 0.557 123.459 122.820 0.136 0.000 2.457 321 A HA 0.791 5.110 4.320 -0.000 0.000 0.283 321 A C 0.083 177.754 177.584 0.145 0.000 1.166 321 A CA -0.001 52.138 52.037 0.170 0.000 0.740 321 A CB 0.824 19.899 19.000 0.125 0.000 1.181 321 A HN 1.574 nan 8.150 nan 0.000 0.446 322 T N -0.405 114.273 114.554 0.208 0.000 2.952 322 T HA 0.790 5.140 4.350 -0.000 0.000 0.286 322 T C -0.198 174.552 174.700 0.083 0.000 1.024 322 T CA -0.674 61.520 62.100 0.156 0.000 1.029 322 T CB 1.012 70.030 68.868 0.251 0.000 1.094 322 T HN 0.387 nan 8.240 nan 0.000 0.515 323 I N 1.631 122.235 120.570 0.058 0.000 2.339 323 I HA 0.288 4.458 4.170 -0.000 0.000 0.290 323 I C -0.436 175.694 176.117 0.022 0.000 0.994 323 I CA -0.711 60.607 61.300 0.030 0.000 1.191 323 I CB 1.388 39.403 38.000 0.025 0.000 1.343 323 I HN 0.732 nan 8.210 nan 0.000 0.458 324 D N 5.084 125.487 120.400 0.004 0.000 2.316 324 D HA 0.049 4.688 4.640 -0.000 0.000 0.245 324 D C 1.107 177.406 176.300 -0.001 0.000 1.171 324 D CA -0.057 53.941 54.000 -0.004 0.000 0.856 324 D CB 1.068 41.854 40.800 -0.023 0.000 1.090 324 D HN 0.539 nan 8.370 nan 0.000 0.476 325 E N 3.698 123.900 120.200 0.003 0.000 2.240 325 E HA -0.341 4.009 4.350 -0.000 0.000 0.236 325 E C -0.314 176.286 176.600 -0.001 0.000 1.085 325 E CA 2.134 58.535 56.400 0.002 0.000 0.979 325 E CB -0.241 29.460 29.700 0.002 0.000 0.845 325 E HN 0.664 nan 8.360 nan 0.000 0.483 326 N N -0.001 118.697 118.700 -0.004 0.000 2.699 326 N HA 0.400 5.140 4.740 -0.000 0.000 0.232 326 N C -1.335 174.171 175.510 -0.007 0.000 1.027 326 N CA -0.320 52.727 53.050 -0.005 0.000 0.920 326 N CB 1.396 39.880 38.487 -0.005 0.000 1.148 326 N HN 0.149 nan 8.380 nan 0.000 0.509 327 L N 1.443 122.662 121.223 -0.006 0.000 2.409 327 L HA 0.229 4.568 4.340 -0.000 0.000 0.262 327 L C 0.724 177.591 176.870 -0.005 0.000 1.346 327 L CA -0.137 54.698 54.840 -0.009 0.000 0.848 327 L CB 0.697 42.748 42.059 -0.013 0.000 1.006 327 L HN 0.331 nan 8.230 nan 0.000 0.505 328 E N 1.541 121.738 120.200 -0.004 0.000 2.094 328 E HA -0.251 4.099 4.350 -0.000 0.000 0.232 328 E C 0.249 176.848 176.600 -0.002 0.000 1.055 328 E CA 2.432 58.831 56.400 -0.002 0.000 0.923 328 E CB -0.055 29.644 29.700 -0.002 0.000 0.815 328 E HN 0.799 nan 8.360 nan 0.000 0.502 329 N N -0.779 117.919 118.700 -0.002 0.000 2.646 329 N HA 0.199 4.938 4.740 -0.000 0.000 0.296 329 N C -1.370 174.138 175.510 -0.003 0.000 1.886 329 N CA -0.180 52.868 53.050 -0.002 0.000 0.855 329 N CB 1.070 39.556 38.487 -0.001 0.000 1.336 329 N HN -0.170 nan 8.380 nan 0.000 0.496 330 T N 0.035 114.585 114.554 -0.006 0.000 2.886 330 T HA 0.540 4.890 4.350 -0.000 0.000 0.292 330 T C -0.629 174.064 174.700 -0.012 0.000 1.012 330 T CA -0.786 61.309 62.100 -0.009 0.000 0.982 330 T CB 2.030 70.892 68.868 -0.010 0.000 1.018 330 T HN 0.195 nan 8.240 nan 0.000 0.451 331 V N 1.619 121.525 119.914 -0.012 0.000 2.350 331 V HA 0.695 4.815 4.120 -0.000 0.000 0.285 331 V C -0.017 176.064 176.094 -0.023 0.000 1.014 331 V CA -1.091 61.199 62.300 -0.016 0.000 0.831 331 V CB 1.071 32.890 31.823 -0.007 0.000 1.000 331 V HN 0.843 nan 8.190 nan 0.000 0.433 332 R N 3.387 123.863 120.500 -0.040 0.000 2.500 332 R HA 0.855 5.194 4.340 -0.000 0.000 0.277 332 R C -1.493 174.773 176.300 -0.056 0.000 1.026 332 R CA -0.500 55.571 56.100 -0.049 0.000 1.058 332 R CB 1.974 32.234 30.300 -0.066 0.000 1.078 332 R HN 0.671 nan 8.270 nan 0.000 0.509 333 V N 4.781 124.671 119.914 -0.041 0.000 2.686 333 V HA 0.330 4.450 4.120 -0.000 0.000 0.306 333 V C -1.296 174.789 176.094 -0.015 0.000 1.065 333 V CA -0.919 61.366 62.300 -0.026 0.000 0.894 333 V CB 1.757 33.579 31.823 -0.002 0.000 1.004 333 V HN 0.610 nan 8.190 nan 0.000 0.424 334 L N 6.204 127.428 121.223 0.001 0.000 2.313 334 L HA 0.772 5.112 4.340 -0.000 0.000 0.283 334 L C -1.325 175.578 176.870 0.055 0.000 1.013 334 L CA -0.281 54.573 54.840 0.024 0.000 0.816 334 L CB 1.407 43.484 42.059 0.030 0.000 1.236 334 L HN 0.509 nan 8.230 nan 0.000 0.419 335 L N 5.923 127.171 121.223 0.042 0.000 2.333 335 L HA 0.580 4.920 4.340 -0.000 0.000 0.280 335 L C -0.612 176.285 176.870 0.046 0.000 1.004 335 L CA -0.241 54.627 54.840 0.046 0.000 0.820 335 L CB 2.081 44.160 42.059 0.032 0.000 1.247 335 L HN 0.389 nan 8.230 nan 0.000 0.416 336 V N 5.412 125.360 119.914 0.056 0.000 2.266 336 V HA 0.309 4.429 4.120 -0.000 0.000 0.266 336 V C -0.083 176.039 176.094 0.048 0.000 1.036 336 V CA -0.500 61.833 62.300 0.054 0.000 0.828 336 V CB 0.962 32.826 31.823 0.070 0.000 1.081 336 V HN 0.444 nan 8.190 nan 0.000 0.449 337 I N 4.810 125.403 120.570 0.039 0.000 2.389 337 I HA 0.182 4.352 4.170 -0.000 0.000 0.295 337 I C 1.261 177.396 176.117 0.031 0.000 1.117 337 I CA 0.868 62.187 61.300 0.032 0.000 1.317 337 I CB 0.961 38.977 38.000 0.026 0.000 1.431 337 I HN 0.722 nan 8.210 nan 0.000 0.521 338 T N 2.120 116.690 114.554 0.028 0.000 2.902 338 T HA 0.629 4.979 4.350 -0.000 0.000 0.280 338 T C 0.808 175.517 174.700 0.014 0.000 0.992 338 T CA -0.175 61.939 62.100 0.022 0.000 1.015 338 T CB 1.437 70.316 68.868 0.018 0.000 1.044 338 T HN 1.091 nan 8.240 nan 0.000 0.520 339 G N 0.131 108.936 108.800 0.009 0.000 2.326 339 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.286 339 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.286 339 G C 0.291 175.193 174.900 0.003 0.000 1.096 339 G CA 0.250 45.350 45.100 0.001 0.000 1.003 339 G HN 1.939 nan 8.290 nan 0.000 0.503 340 V N -2.383 117.535 119.914 0.008 0.000 3.346 340 V HA 0.276 4.396 4.120 -0.000 0.000 0.309 340 V C 1.946 178.044 176.094 0.008 0.000 1.457 340 V CA 1.032 63.339 62.300 0.011 0.000 1.069 340 V CB 0.700 32.537 31.823 0.023 0.000 0.944 340 V HN 0.580 nan 8.190 nan 0.000 0.449 341 Q N 2.583 122.379 119.800 -0.007 0.000 2.443 341 Q HA -0.146 4.194 4.340 -0.000 0.000 0.213 341 Q C 1.757 177.728 176.000 -0.048 0.000 0.982 341 Q CA 2.000 57.781 55.803 -0.036 0.000 0.894 341 Q CB -0.801 27.893 28.738 -0.073 0.000 0.947 341 Q HN 0.850 nan 8.270 nan 0.000 0.480 342 S N -0.429 115.253 115.700 -0.029 0.000 2.593 342 S HA 0.180 4.650 4.470 -0.000 0.000 0.217 342 S C 1.292 175.884 174.600 -0.014 0.000 0.966 342 S CA -0.363 57.821 58.200 -0.028 0.000 0.914 342 S CB 0.305 63.492 63.200 -0.022 0.000 0.776 342 S HN 0.200 nan 8.310 nan 0.000 0.523 343 R N -0.306 120.192 120.500 -0.002 0.000 2.509 343 R HA 0.496 4.836 4.340 -0.000 0.000 0.297 343 R C -0.874 175.441 176.300 0.025 0.000 0.951 343 R CA -0.242 55.864 56.100 0.010 0.000 1.103 343 R CB -0.093 30.214 30.300 0.013 0.000 1.283 343 R HN 0.360 nan 8.270 nan 0.000 0.534 344 I N 0.657 121.246 120.570 0.032 0.000 2.603 344 I HA 0.289 4.459 4.170 -0.000 0.000 0.300 344 I C -0.317 175.845 176.117 0.075 0.000 1.017 344 I CA -1.370 59.976 61.300 0.077 0.000 1.098 344 I CB 2.199 40.280 38.000 0.135 0.000 1.279 344 I HN -0.069 nan 8.210 nan 0.000 0.437 345 E N 4.733 125.012 120.200 0.133 0.000 2.224 345 E HA 0.393 4.743 4.350 -0.000 0.000 0.265 345 E C -1.532 175.255 176.600 0.312 0.000 0.878 345 E CA -0.595 55.886 56.400 0.135 0.000 0.759 345 E CB 0.951 30.697 29.700 0.077 0.000 1.164 345 E HN 0.201 nan 8.360 nan 0.000 0.414 346 F N 2.350 122.297 119.950 -0.005 0.000 2.456 346 F HA 0.294 4.821 4.527 -0.000 0.000 0.358 346 F C 0.584 176.383 175.800 -0.002 0.000 1.095 346 F CA -0.140 57.857 58.000 -0.005 0.000 1.216 346 F CB 1.477 40.472 39.000 -0.008 0.000 1.125 346 F HN 0.295 nan 8.300 nan 0.000 0.549 347 T N 3.120 117.740 114.554 0.109 0.000 2.900 347 T HA 0.169 4.518 4.350 -0.000 0.000 0.295 347 T C 0.588 175.295 174.700 0.011 0.000 1.044 347 T CA -0.606 61.529 62.100 0.058 0.000 0.995 347 T CB 1.946 70.839 68.868 0.042 0.000 1.072 347 T HN 0.364 nan 8.240 nan 0.000 0.473 348 D N 1.393 121.804 120.400 0.018 0.000 2.265 348 D HA -0.082 4.557 4.640 -0.000 0.000 0.208 348 D C 2.047 178.344 176.300 -0.006 0.000 0.977 348 D CA 1.486 55.488 54.000 0.004 0.000 0.871 348 D CB 0.071 40.879 40.800 0.013 0.000 0.925 348 D HN 0.709 nan 8.370 nan 0.000 0.485 349 T N -3.123 111.430 114.554 -0.002 0.000 3.060 349 T HA 0.467 4.817 4.350 -0.000 0.000 0.249 349 T C 1.033 175.725 174.700 -0.013 0.000 1.079 349 T CA 0.295 62.395 62.100 -0.001 0.000 1.013 349 T CB 1.141 70.015 68.868 0.010 0.000 0.975 349 T HN 0.235 nan 8.240 nan 0.000 0.518 350 G N 1.154 109.934 108.800 -0.034 0.000 2.302 350 G HA2 0.212 4.172 3.960 -0.000 0.000 0.264 350 G HA3 0.212 4.172 3.960 -0.000 0.000 0.264 350 G C -1.833 173.032 174.900 -0.058 0.000 1.335 350 G CA -1.037 44.027 45.100 -0.061 0.000 0.982 350 G HN 0.361 nan 8.290 nan 0.000 0.473 351 L N 1.326 122.520 121.223 -0.049 0.000 2.268 351 L HA 0.426 4.766 4.340 -0.000 0.000 0.289 351 L C 0.693 177.585 176.870 0.037 0.000 1.064 351 L CA -0.409 54.431 54.840 -0.000 0.000 0.824 351 L CB 0.926 42.981 42.059 -0.007 0.000 1.202 351 L HN 0.316 nan 8.230 nan 0.000 0.433 352 K N 3.526 123.964 120.400 0.064 0.000 2.144 352 K HA 0.478 4.798 4.320 -0.000 0.000 0.270 352 K C -0.315 176.320 176.600 0.059 0.000 1.005 352 K CA -0.730 55.589 56.287 0.053 0.000 0.932 352 K CB 1.436 33.967 32.500 0.052 0.000 1.021 352 K HN 0.471 nan 8.250 nan 0.000 0.462 353 R N 1.917 122.443 120.500 0.042 0.000 2.428 353 R HA 0.243 4.583 4.340 -0.000 0.000 0.294 353 R C -0.011 176.306 176.300 0.030 0.000 1.000 353 R CA -0.502 55.621 56.100 0.038 0.000 0.960 353 R CB 1.331 31.650 30.300 0.030 0.000 1.076 353 R HN 0.397 nan 8.270 nan 0.000 0.475 354 K N 0.000 120.415 120.400 0.026 0.000 2.780 354 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 354 K CA 0.000 56.297 56.287 0.017 0.000 0.838 354 K CB 0.000 32.507 32.500 0.011 0.000 1.064 354 K HN 0.000 nan 8.250 nan 0.000 0.543