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 1fsz_1_A 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 PNATIIWGAT DATA SEQUENCE IDENLENTVR VLLVITGVQS RIEFTDTGLK RKKL 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 0.000 174.602 174.600 0.003 0.000 1.055 23 S CA 0.000 58.201 58.200 0.002 0.000 1.107 23 S CB 0.000 63.200 63.200 0.001 0.000 0.593 24 P HA 0.124 nan 4.420 nan 0.000 0.226 24 P C 0.944 178.246 177.300 0.003 0.000 1.153 24 P CA 0.673 63.774 63.100 0.002 0.000 0.777 24 P CB 0.176 31.877 31.700 0.001 0.000 0.794 25 E N -0.684 119.516 120.200 0.000 0.000 2.140 25 E HA -0.106 4.243 4.350 -0.001 0.000 0.191 25 E C 1.170 177.772 176.600 0.002 0.000 0.973 25 E CA 0.617 57.015 56.400 -0.002 0.000 0.829 25 E CB -0.014 29.682 29.700 -0.007 0.000 0.781 25 E HN 0.147 nan 8.360 nan 0.000 0.466 26 D N 0.576 120.979 120.400 0.005 0.000 2.091 26 D HA -0.115 4.524 4.640 -0.001 0.000 0.199 26 D C 1.833 178.143 176.300 0.017 0.000 0.980 26 D CA 0.739 54.745 54.000 0.010 0.000 0.831 26 D CB -0.037 40.768 40.800 0.008 0.000 0.987 26 D HN -0.092 nan 8.370 nan 0.000 0.460 27 K N 0.884 121.292 120.400 0.014 0.000 2.044 27 K HA -0.186 4.133 4.320 -0.001 0.000 0.210 27 K C 2.022 178.637 176.600 0.026 0.000 1.049 27 K CA 1.047 57.343 56.287 0.016 0.000 0.927 27 K CB -0.348 32.158 32.500 0.011 0.000 0.713 27 K HN 0.279 nan 8.250 nan 0.000 0.443 28 E N 0.029 120.244 120.200 0.024 0.000 2.085 28 E HA -0.197 4.153 4.350 -0.001 0.000 0.194 28 E C 2.014 178.652 176.600 0.063 0.000 0.994 28 E CA 0.788 57.209 56.400 0.035 0.000 0.801 28 E CB 0.041 29.752 29.700 0.017 0.000 0.743 28 E HN 0.015 nan 8.360 nan 0.000 0.453 29 L N 0.692 121.945 121.223 0.050 0.000 1.994 29 L HA -0.210 4.129 4.340 -0.001 0.000 0.208 29 L C 2.279 179.219 176.870 0.116 0.000 1.071 29 L CA 1.320 56.205 54.840 0.074 0.000 0.745 29 L CB -1.044 41.037 42.059 0.037 0.000 0.892 29 L HN 0.245 nan 8.230 nan 0.000 0.431 30 L N -0.578 120.686 121.223 0.068 0.000 1.971 30 L HA -0.234 4.105 4.340 -0.001 0.000 0.215 30 L C 2.680 179.580 176.870 0.050 0.000 1.072 30 L CA 1.634 56.504 54.840 0.050 0.000 0.758 30 L CB -1.514 40.562 42.059 0.028 0.000 0.889 30 L HN 0.309 nan 8.230 nan 0.000 0.433 31 E N -1.015 119.216 120.200 0.051 0.000 2.086 31 E HA -0.293 4.056 4.350 -0.001 0.000 0.200 31 E C 2.174 178.800 176.600 0.043 0.000 1.012 31 E CA 1.345 57.767 56.400 0.037 0.000 0.812 31 E CB -0.541 29.186 29.700 0.044 0.000 0.743 31 E HN 0.521 nan 8.360 nan 0.000 0.453 32 Y N 1.054 121.344 120.300 -0.015 0.000 2.102 32 Y HA -0.233 4.316 4.550 -0.001 0.000 0.280 32 Y C 2.244 178.132 175.900 -0.020 0.000 1.178 32 Y CA 1.758 59.847 58.100 -0.019 0.000 1.146 32 Y CB -0.563 37.887 38.460 -0.017 0.000 0.968 32 Y HN 0.015 nan 8.280 nan 0.000 0.504 33 L N 0.069 121.226 121.223 -0.111 0.000 2.349 33 L HA -0.231 4.108 4.340 -0.001 0.000 0.220 33 L C 2.085 178.842 176.870 -0.189 0.000 1.130 33 L CA 1.012 55.747 54.840 -0.175 0.000 0.791 33 L CB -0.447 41.596 42.059 -0.026 0.000 0.918 33 L HN 0.316 nan 8.230 nan 0.000 0.444 34 Q N -0.525 119.186 119.800 -0.148 0.000 2.424 34 Q HA 0.024 4.363 4.340 -0.001 0.000 0.204 34 Q C 0.577 176.492 176.000 -0.142 0.000 0.933 34 Q CA 0.212 55.947 55.803 -0.114 0.000 0.929 34 Q CB 0.098 28.798 28.738 -0.064 0.000 1.037 34 Q HN 0.518 nan 8.270 nan 0.000 0.511 35 Q N 0.182 119.851 119.800 -0.217 0.000 2.304 35 Q HA -0.054 4.285 4.340 -0.001 0.000 0.301 35 Q C 0.907 176.803 176.000 -0.173 0.000 1.063 35 Q CA 0.836 56.519 55.803 -0.199 0.000 0.947 35 Q CB 0.663 29.230 28.738 -0.285 0.000 1.201 35 Q HN 0.087 nan 8.270 nan 0.000 0.389 36 T N 1.212 115.691 114.554 -0.125 0.000 2.959 36 T HA 0.138 4.488 4.350 -0.001 0.000 0.254 36 T C -0.608 174.032 174.700 -0.101 0.000 1.003 36 T CA -0.163 61.876 62.100 -0.102 0.000 0.950 36 T CB 0.431 69.256 68.868 -0.071 0.000 1.090 36 T HN 0.513 nan 8.240 nan 0.000 0.503 37 K N 1.371 121.705 120.400 -0.111 0.000 2.221 37 K HA 0.855 5.174 4.320 -0.001 0.000 0.258 37 K C -0.416 176.075 176.600 -0.182 0.000 0.944 37 K CA -0.804 55.415 56.287 -0.114 0.000 0.823 37 K CB 1.669 34.123 32.500 -0.076 0.000 1.113 37 K HN 0.073 nan 8.250 nan 0.000 0.431 38 A N 3.071 125.733 122.820 -0.263 0.000 2.425 38 A HA 0.180 4.499 4.320 -0.001 0.000 0.249 38 A C -0.470 176.959 177.584 -0.259 0.000 1.084 38 A CA -0.497 51.250 52.037 -0.484 0.000 0.781 38 A CB 0.100 18.495 19.000 -1.007 0.000 1.019 38 A HN 0.681 nan 8.150 nan 0.000 0.490 39 K N 2.796 123.064 120.400 -0.220 0.000 2.263 39 K HA 0.331 4.650 4.320 -0.001 0.000 0.282 39 K C -0.822 175.764 176.600 -0.023 0.000 1.089 39 K CA -0.081 56.155 56.287 -0.085 0.000 0.907 39 K CB 0.652 33.121 32.500 -0.052 0.000 1.148 39 K HN 0.512 nan 8.250 nan 0.000 0.470 40 I N 2.919 123.511 120.570 0.037 0.000 2.354 40 I HA 0.207 4.376 4.170 -0.001 0.000 0.292 40 I C 0.210 176.397 176.117 0.117 0.000 0.989 40 I CA -0.374 61.007 61.300 0.135 0.000 1.188 40 I CB 1.591 39.708 38.000 0.195 0.000 1.342 40 I HN 0.400 nan 8.210 nan 0.000 0.457 41 T N 5.622 120.265 114.554 0.149 0.000 2.841 41 T HA 0.531 4.881 4.350 -0.001 0.000 0.283 41 T C -0.205 174.593 174.700 0.163 0.000 1.000 41 T CA -0.452 61.715 62.100 0.112 0.000 0.977 41 T CB 2.411 71.327 68.868 0.079 0.000 0.979 41 T HN 0.234 nan 8.240 nan 0.000 0.446 42 V N 3.703 123.681 119.914 0.108 0.000 2.384 42 V HA 0.456 4.576 4.120 -0.001 0.000 0.287 42 V C -0.255 175.886 176.094 0.078 0.000 1.020 42 V CA -0.768 61.597 62.300 0.109 0.000 0.850 42 V CB 1.521 33.352 31.823 0.013 0.000 0.987 42 V HN 0.717 nan 8.190 nan 0.000 0.436 43 V N 3.991 123.961 119.914 0.094 0.000 2.347 43 V HA 0.706 4.825 4.120 -0.001 0.000 0.280 43 V C 0.758 176.886 176.094 0.057 0.000 1.021 43 V CA -0.357 61.981 62.300 0.063 0.000 0.847 43 V CB 1.529 33.388 31.823 0.059 0.000 0.990 43 V HN 0.924 nan 8.190 nan 0.000 0.444 44 G N 3.074 111.896 108.800 0.038 0.000 2.343 44 G HA2 0.519 4.478 3.960 -0.001 0.000 0.319 44 G HA3 0.519 4.478 3.960 -0.001 0.000 0.319 44 G C -0.550 174.364 174.900 0.024 0.000 1.126 44 G CA -0.315 44.803 45.100 0.031 0.000 0.889 44 G HN 0.781 nan 8.290 nan 0.000 0.457 45 C N 1.377 120.691 119.300 0.023 0.000 2.417 45 C HA 0.972 5.431 4.460 -0.001 0.000 0.324 45 C C 0.966 175.963 174.990 0.011 0.000 1.240 45 C CA 0.292 59.320 59.018 0.017 0.000 1.632 45 C CB 0.326 28.077 27.740 0.018 0.000 2.241 45 C HN 1.597 nan 8.230 nan 0.000 0.499 46 G N 2.385 111.189 108.800 0.006 0.000 2.782 46 G HA2 0.184 4.143 3.960 -0.001 0.000 0.228 46 G HA3 0.184 4.143 3.960 -0.001 0.000 0.228 46 G C 0.766 175.665 174.900 -0.003 0.000 1.372 46 G CA 0.001 45.102 45.100 0.001 0.000 0.862 46 G HN 1.405 nan 8.290 nan 0.000 0.547 47 G N -0.395 108.399 108.800 -0.011 0.000 2.459 47 G HA2 0.183 4.142 3.960 -0.001 0.000 0.217 47 G HA3 0.183 4.142 3.960 -0.001 0.000 0.217 47 G C 2.209 177.099 174.900 -0.016 0.000 1.183 47 G CA 3.308 48.396 45.100 -0.019 0.000 0.776 47 G HN 2.055 nan 8.290 nan 0.000 0.552 48 A N 0.752 123.564 122.820 -0.014 0.000 1.902 48 A HA 0.163 4.482 4.320 -0.001 0.000 0.217 48 A C 2.736 180.325 177.584 0.010 0.000 1.181 48 A CA 2.160 54.197 52.037 -0.000 0.000 0.623 48 A CB -1.121 17.888 19.000 0.014 0.000 0.818 48 A HN 0.593 nan 8.150 nan 0.000 0.443 49 G N -0.165 108.641 108.800 0.011 0.000 2.422 49 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.218 49 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.218 49 G C 1.377 176.284 174.900 0.011 0.000 1.146 49 G CA 1.158 46.267 45.100 0.015 0.000 0.769 49 G HN 0.533 nan 8.290 nan 0.000 0.547 50 N N 0.843 119.547 118.700 0.006 0.000 2.188 50 N HA -0.091 4.648 4.740 -0.001 0.000 0.184 50 N C 2.000 177.511 175.510 0.002 0.000 1.018 50 N CA 1.061 54.113 53.050 0.004 0.000 0.858 50 N CB -0.495 37.992 38.487 -0.000 0.000 0.989 50 N HN 0.280 nan 8.380 nan 0.000 0.426 51 N N 0.330 119.031 118.700 0.001 0.000 2.104 51 N HA -0.095 4.644 4.740 -0.001 0.000 0.190 51 N C 1.311 176.825 175.510 0.006 0.000 1.024 51 N CA 1.514 54.565 53.050 0.002 0.000 0.853 51 N CB -0.450 38.038 38.487 0.001 0.000 1.008 51 N HN 0.129 nan 8.380 nan 0.000 0.424 52 T N 0.979 115.538 114.554 0.008 0.000 2.737 52 T HA -0.020 4.329 4.350 -0.001 0.000 0.265 52 T C 1.772 176.472 174.700 -0.001 0.000 1.038 52 T CA 0.721 62.825 62.100 0.006 0.000 1.144 52 T CB -0.095 68.778 68.868 0.008 0.000 0.866 52 T HN 0.142 nan 8.240 nan 0.000 0.434 53 I N 1.850 122.420 120.570 0.001 0.000 2.264 53 I HA -0.147 4.022 4.170 -0.001 0.000 0.248 53 I C 2.597 178.713 176.117 -0.003 0.000 1.111 53 I CA 1.497 62.796 61.300 -0.001 0.000 1.382 53 I CB -1.737 36.265 38.000 0.004 0.000 1.060 53 I HN 0.264 nan 8.210 nan 0.000 0.418 54 T N 0.313 114.867 114.554 -0.001 0.000 2.759 54 T HA -0.188 4.161 4.350 -0.001 0.000 0.269 54 T C 2.134 176.833 174.700 -0.002 0.000 1.042 54 T CA 1.156 63.256 62.100 -0.001 0.000 1.140 54 T CB -0.123 68.745 68.868 0.000 0.000 0.864 54 T HN 0.264 nan 8.240 nan 0.000 0.455 55 R N 0.285 120.784 120.500 -0.002 0.000 2.090 55 R HA 0.107 4.446 4.340 -0.001 0.000 0.228 55 R C 2.426 178.721 176.300 -0.008 0.000 1.110 55 R CA 0.779 56.878 56.100 -0.003 0.000 0.973 55 R CB -0.383 29.917 30.300 0.000 0.000 0.869 55 R HN 0.393 nan 8.270 nan 0.000 0.440 56 L N 0.621 121.836 121.223 -0.014 0.000 2.083 56 L HA -0.175 4.164 4.340 -0.001 0.000 0.209 56 L C 2.443 179.303 176.870 -0.016 0.000 1.083 56 L CA 1.253 56.080 54.840 -0.022 0.000 0.752 56 L CB -0.421 41.617 42.059 -0.036 0.000 0.899 56 L HN 0.043 nan 8.230 nan 0.000 0.433 57 K N 0.194 120.587 120.400 -0.011 0.000 2.209 57 K HA -0.132 4.187 4.320 -0.001 0.000 0.204 57 K C 1.845 178.442 176.600 -0.006 0.000 1.048 57 K CA 1.502 57.785 56.287 -0.008 0.000 0.940 57 K CB 0.020 32.517 32.500 -0.004 0.000 0.729 57 K HN 0.216 nan 8.250 nan 0.000 0.451 58 M N -0.602 118.995 119.600 -0.005 0.000 2.553 58 M HA 0.060 4.539 4.480 -0.001 0.000 0.255 58 M C 1.700 177.998 176.300 -0.003 0.000 1.181 58 M CA 0.975 56.273 55.300 -0.003 0.000 1.210 58 M CB 0.062 32.662 32.600 -0.001 0.000 1.280 58 M HN 0.045 nan 8.290 nan 0.000 0.495 59 E N 0.735 120.933 120.200 -0.004 0.000 2.401 59 E HA 0.033 4.382 4.350 -0.001 0.000 0.199 59 E C 0.358 176.954 176.600 -0.005 0.000 1.023 59 E CA 0.401 56.798 56.400 -0.004 0.000 0.859 59 E CB -0.175 29.522 29.700 -0.005 0.000 0.780 59 E HN 0.584 nan 8.360 nan 0.000 0.523 60 G N 1.653 110.449 108.800 -0.008 0.000 2.999 60 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.686 60 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.686 60 G C -0.726 174.165 174.900 -0.014 0.000 1.057 60 G CA -0.329 44.766 45.100 -0.009 0.000 0.784 60 G HN 0.192 nan 8.290 nan 0.000 0.575 61 I N 1.395 121.953 120.570 -0.020 0.000 2.437 61 I HA 0.523 4.692 4.170 -0.001 0.000 0.279 61 I C 0.530 176.632 176.117 -0.025 0.000 1.028 61 I CA -0.785 60.495 61.300 -0.033 0.000 1.142 61 I CB 1.097 39.064 38.000 -0.055 0.000 1.266 61 I HN 0.725 nan 8.210 nan 0.000 0.461 62 E N 6.644 126.835 120.200 -0.015 0.000 3.072 62 E HA 0.109 4.458 4.350 -0.001 0.000 0.241 62 E C 0.880 177.474 176.600 -0.010 0.000 0.962 62 E CA 1.201 57.597 56.400 -0.007 0.000 0.955 62 E CB -0.018 29.684 29.700 0.003 0.000 0.899 62 E HN 0.972 nan 8.360 nan 0.000 0.547 63 G N 3.230 112.025 108.800 -0.007 0.000 2.325 63 G HA2 -0.000 3.959 3.960 -0.001 0.000 0.274 63 G HA3 -0.000 3.959 3.960 -0.001 0.000 0.274 63 G C -0.177 174.722 174.900 -0.001 0.000 0.921 63 G CA 0.291 45.387 45.100 -0.006 0.000 1.340 63 G HN 0.944 nan 8.290 nan 0.000 0.447 64 A N 1.021 123.840 122.820 -0.003 0.000 2.565 64 A HA 0.793 5.112 4.320 -0.001 0.000 0.298 64 A C -0.310 177.276 177.584 0.004 0.000 1.062 64 A CA -0.047 51.993 52.037 0.006 0.000 0.723 64 A CB 1.024 20.015 19.000 -0.015 0.000 1.282 64 A HN 1.703 nan 8.150 nan 0.000 0.400 65 K N 0.457 120.867 120.400 0.017 0.000 2.118 65 K HA 0.742 5.061 4.320 -0.001 0.000 0.267 65 K C -0.160 176.452 176.600 0.019 0.000 0.991 65 K CA 0.169 56.464 56.287 0.014 0.000 0.916 65 K CB 1.332 33.843 32.500 0.017 0.000 1.041 65 K HN 0.744 nan 8.250 nan 0.000 0.455 66 T N -0.259 114.302 114.554 0.012 0.000 2.794 66 T HA 0.494 4.843 4.350 -0.001 0.000 0.280 66 T C -0.535 174.175 174.700 0.016 0.000 0.987 66 T CA -0.914 61.193 62.100 0.013 0.000 0.993 66 T CB 1.224 70.094 68.868 0.003 0.000 0.939 66 T HN 0.317 nan 8.240 nan 0.000 0.449 67 V N 2.294 122.221 119.914 0.022 0.000 2.483 67 V HA 0.739 4.858 4.120 -0.001 0.000 0.297 67 V C 0.114 176.220 176.094 0.019 0.000 1.027 67 V CA -0.949 61.364 62.300 0.021 0.000 0.855 67 V CB 1.279 33.118 31.823 0.027 0.000 0.995 67 V HN 1.275 nan 8.190 nan 0.000 0.424 68 A N 6.690 129.518 122.820 0.014 0.000 2.304 68 A HA 0.933 5.252 4.320 -0.001 0.000 0.323 68 A C -0.567 177.023 177.584 0.010 0.000 1.195 68 A CA -0.558 51.486 52.037 0.012 0.000 0.826 68 A CB 0.957 19.962 19.000 0.008 0.000 1.184 68 A HN 1.045 nan 8.150 nan 0.000 0.496 69 I N 0.783 121.360 120.570 0.011 0.000 2.582 69 I HA 0.724 4.893 4.170 -0.001 0.000 0.292 69 I C -1.258 174.863 176.117 0.006 0.000 1.066 69 I CA -0.640 60.665 61.300 0.008 0.000 1.053 69 I CB 2.042 40.048 38.000 0.009 0.000 1.241 69 I HN 0.762 nan 8.210 nan 0.000 0.421 70 N N 2.721 121.423 118.700 0.003 0.000 2.494 70 N HA 0.323 5.062 4.740 -0.001 0.000 0.270 70 N C -0.318 175.192 175.510 -0.000 0.000 1.285 70 N CA -0.484 52.566 53.050 0.001 0.000 0.812 70 N CB 2.720 41.206 38.487 -0.001 0.000 1.557 70 N HN 0.636 nan 8.380 nan 0.000 0.487 71 T N -0.529 114.024 114.554 -0.001 0.000 3.086 71 T HA 0.075 4.424 4.350 -0.001 0.000 0.250 71 T C -0.835 173.864 174.700 -0.002 0.000 1.074 71 T CA 0.353 62.452 62.100 -0.001 0.000 0.988 71 T CB -0.234 68.634 68.868 -0.001 0.000 0.988 71 T HN 0.405 nan 8.240 nan 0.000 0.530 72 D N 0.690 121.088 120.400 -0.003 0.000 2.414 72 D HA 0.463 5.102 4.640 -0.001 0.000 0.232 72 D C 1.061 177.358 176.300 -0.004 0.000 1.070 72 D CA -0.235 53.762 54.000 -0.004 0.000 0.839 72 D CB 1.721 42.517 40.800 -0.007 0.000 1.079 72 D HN 0.156 nan 8.370 nan 0.000 0.521 73 A N 4.091 126.909 122.820 -0.003 0.000 1.933 73 A HA -0.203 4.116 4.320 -0.001 0.000 0.218 73 A C 1.929 179.511 177.584 -0.004 0.000 1.175 73 A CA 1.225 53.260 52.037 -0.003 0.000 0.628 73 A CB -0.332 18.666 19.000 -0.002 0.000 0.814 73 A HN 0.717 nan 8.150 nan 0.000 0.444 74 Q N -0.727 119.070 119.800 -0.005 0.000 2.084 74 Q HA -0.232 4.107 4.340 -0.001 0.000 0.202 74 Q C 2.272 178.268 176.000 -0.007 0.000 0.978 74 Q CA 1.857 57.657 55.803 -0.006 0.000 0.844 74 Q CB -0.120 28.614 28.738 -0.007 0.000 0.898 74 Q HN 0.828 nan 8.270 nan 0.000 0.426 75 Q N -0.166 119.629 119.800 -0.008 0.000 2.083 75 Q HA -0.146 4.193 4.340 -0.001 0.000 0.198 75 Q C 2.135 178.131 176.000 -0.006 0.000 0.969 75 Q CA 0.757 56.555 55.803 -0.009 0.000 0.838 75 Q CB -0.065 28.666 28.738 -0.011 0.000 0.900 75 Q HN 0.233 nan 8.270 nan 0.000 0.436 76 L N 1.124 122.344 121.223 -0.004 0.000 2.042 76 L HA -0.179 4.160 4.340 -0.001 0.000 0.210 76 L C 1.978 178.847 176.870 -0.002 0.000 1.076 76 L CA 1.636 56.475 54.840 -0.002 0.000 0.749 76 L CB -0.471 41.587 42.059 -0.001 0.000 0.893 76 L HN 0.217 nan 8.230 nan 0.000 0.432 77 I N -0.121 120.448 120.570 -0.003 0.000 2.179 77 I HA -0.288 3.881 4.170 -0.001 0.000 0.242 77 I C 2.397 178.513 176.117 -0.002 0.000 1.088 77 I CA 1.562 62.861 61.300 -0.002 0.000 1.357 77 I CB -0.468 37.530 38.000 -0.002 0.000 1.051 77 I HN 0.373 nan 8.210 nan 0.000 0.409 78 R N 0.702 121.200 120.500 -0.004 0.000 2.339 78 R HA 0.032 4.371 4.340 -0.001 0.000 0.199 78 R C 0.401 176.699 176.300 -0.003 0.000 1.018 78 R CA 0.400 56.497 56.100 -0.004 0.000 1.036 78 R CB -0.529 29.768 30.300 -0.005 0.000 0.899 78 R HN 0.099 nan 8.270 nan 0.000 0.473 79 T N 0.861 115.414 114.554 -0.002 0.000 2.899 79 T HA 0.258 4.608 4.350 -0.001 0.000 0.284 79 T C -0.680 174.019 174.700 -0.001 0.000 1.004 79 T CA -0.275 61.824 62.100 -0.002 0.000 1.043 79 T CB 1.447 70.314 68.868 -0.001 0.000 1.013 79 T HN 0.040 nan 8.240 nan 0.000 0.518 80 K N 1.224 121.623 120.400 -0.000 0.000 2.394 80 K HA 0.730 5.050 4.320 -0.001 0.000 0.260 80 K C -0.873 175.727 176.600 0.000 0.000 0.967 80 K CA -0.273 56.014 56.287 -0.000 0.000 0.855 80 K CB 1.473 33.973 32.500 -0.000 0.000 1.101 80 K HN 0.716 nan 8.250 nan 0.000 0.433 81 A N 2.088 124.909 122.820 0.001 0.000 2.588 81 A HA 0.378 4.697 4.320 -0.001 0.000 0.290 81 A C -0.423 177.163 177.584 0.003 0.000 1.136 81 A CA -0.656 51.382 52.037 0.002 0.000 0.681 81 A CB 0.894 19.897 19.000 0.004 0.000 1.282 81 A HN 0.597 nan 8.150 nan 0.000 0.421 82 D N -0.205 120.197 120.400 0.004 0.000 2.137 82 D HA 0.053 4.692 4.640 -0.001 0.000 0.202 82 D C 0.369 176.672 176.300 0.006 0.000 0.970 82 D CA 1.605 55.608 54.000 0.005 0.000 0.837 82 D CB 0.253 41.056 40.800 0.006 0.000 0.981 82 D HN 0.444 nan 8.370 nan 0.000 0.475 83 K N 0.335 120.739 120.400 0.007 0.000 2.427 83 K HA 0.355 4.674 4.320 -0.001 0.000 0.252 83 K C -1.398 175.206 176.600 0.007 0.000 0.931 83 K CA -0.628 55.664 56.287 0.007 0.000 0.793 83 K CB 2.039 34.545 32.500 0.009 0.000 1.211 83 K HN -0.325 nan 8.250 nan 0.000 0.426 84 K N 3.999 124.402 120.400 0.006 0.000 2.270 84 K HA 0.548 4.867 4.320 -0.001 0.000 0.255 84 K C -0.763 175.839 176.600 0.005 0.000 0.936 84 K CA -0.656 55.634 56.287 0.005 0.000 0.809 84 K CB 1.630 34.132 32.500 0.003 0.000 1.131 84 K HN 0.462 nan 8.250 nan 0.000 0.427 85 I N 3.629 124.202 120.570 0.005 0.000 2.478 85 I HA 0.183 4.352 4.170 -0.001 0.000 0.287 85 I C -1.166 174.953 176.117 0.003 0.000 1.042 85 I CA -1.089 60.214 61.300 0.004 0.000 1.067 85 I CB 1.689 39.692 38.000 0.005 0.000 1.233 85 I HN 0.359 nan 8.210 nan 0.000 0.431 86 L N 8.641 129.865 121.223 0.001 0.000 2.282 86 L HA 0.493 4.833 4.340 -0.001 0.000 0.287 86 L C -0.104 176.766 176.870 0.000 0.000 1.075 86 L CA -0.081 54.759 54.840 0.001 0.000 0.839 86 L CB 0.332 42.391 42.059 -0.000 0.000 1.219 86 L HN 0.473 nan 8.230 nan 0.000 0.434 87 I N 1.822 122.392 120.570 0.000 0.000 2.677 87 I HA 0.777 4.947 4.170 -0.001 0.000 0.305 87 I C 1.151 177.267 176.117 -0.001 0.000 0.988 87 I CA -0.230 61.070 61.300 -0.001 0.000 1.260 87 I CB 1.223 39.223 38.000 -0.001 0.000 1.410 87 I HN 0.758 nan 8.210 nan 0.000 0.523 88 G N 2.978 111.777 108.800 -0.002 0.000 2.198 88 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.257 88 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.257 88 G C 0.736 175.635 174.900 -0.002 0.000 1.042 88 G CA 0.424 45.523 45.100 -0.002 0.000 0.791 88 G HN 0.840 nan 8.290 nan 0.000 0.502 89 K N -0.585 119.814 120.400 -0.001 0.000 2.211 89 K HA -0.078 4.241 4.320 -0.001 0.000 0.204 89 K C 2.444 179.044 176.600 -0.001 0.000 1.047 89 K CA 1.615 57.901 56.287 -0.001 0.000 0.935 89 K CB -0.083 32.417 32.500 -0.001 0.000 0.728 89 K HN 0.539 nan 8.250 nan 0.000 0.452 90 K N -0.158 120.241 120.400 -0.001 0.000 2.244 90 K HA -0.008 4.311 4.320 -0.001 0.000 0.200 90 K C 1.881 178.480 176.600 -0.001 0.000 1.052 90 K CA 0.037 56.324 56.287 -0.001 0.000 0.980 90 K CB -0.026 32.474 32.500 -0.001 0.000 0.838 90 K HN -0.058 nan 8.250 nan 0.000 0.481 91 L N 1.616 122.838 121.223 -0.001 0.000 1.961 91 L HA -0.055 4.284 4.340 -0.001 0.000 0.210 91 L C 0.934 177.803 176.870 -0.001 0.000 1.072 91 L CA 1.934 56.774 54.840 -0.001 0.000 0.749 91 L CB -0.674 41.385 42.059 -0.001 0.000 0.889 91 L HN -0.018 nan 8.230 nan 0.000 0.432 92 T N -0.330 114.223 114.554 -0.001 0.000 2.852 92 T HA 0.337 4.686 4.350 -0.001 0.000 0.281 92 T C 0.647 175.347 174.700 -0.001 0.000 0.993 92 T CA -0.448 61.651 62.100 -0.001 0.000 0.933 92 T CB 0.933 69.800 68.868 -0.001 0.000 1.187 92 T HN 0.216 nan 8.240 nan 0.000 0.559 93 R N -0.551 119.948 120.500 -0.001 0.000 2.615 93 R HA 0.347 4.686 4.340 -0.001 0.000 0.448 93 R C 0.788 177.088 176.300 -0.001 0.000 1.009 93 R CA 0.170 56.269 56.100 -0.001 0.000 1.111 93 R CB 0.686 30.985 30.300 -0.001 0.000 1.461 93 R HN 0.962 nan 8.270 nan 0.000 0.587 94 G N 0.817 109.616 108.800 -0.002 0.000 2.141 94 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.231 94 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.231 94 G C 0.263 175.161 174.900 -0.002 0.000 0.984 94 G CA -0.247 44.852 45.100 -0.002 0.000 0.660 94 G HN 0.287 nan 8.290 nan 0.000 0.525 95 L N 0.510 121.732 121.223 -0.002 0.000 3.017 95 L HA 0.565 4.904 4.340 -0.001 0.000 0.255 95 L C 1.335 178.203 176.870 -0.003 0.000 1.247 95 L CA 0.166 55.005 54.840 -0.003 0.000 1.038 95 L CB 0.114 42.172 42.059 -0.002 0.000 1.380 95 L HN 1.075 nan 8.230 nan 0.000 0.548 96 G N 0.387 109.185 108.800 -0.003 0.000 2.707 96 G HA2 -0.016 3.943 3.960 -0.001 0.000 0.686 96 G HA3 -0.016 3.943 3.960 -0.001 0.000 0.686 96 G C -0.009 174.890 174.900 -0.002 0.000 1.315 96 G CA -0.277 44.821 45.100 -0.003 0.000 0.832 96 G HN 0.209 nan 8.290 nan 0.000 0.573 97 A N -0.231 122.588 122.820 -0.001 0.000 2.538 97 A HA 0.702 5.021 4.320 -0.001 0.000 0.269 97 A C 2.151 179.736 177.584 0.001 0.000 1.231 97 A CA 1.438 53.475 52.037 0.000 0.000 0.948 97 A CB -0.389 18.611 19.000 0.001 0.000 1.110 97 A HN 2.943 nan 8.150 nan 0.000 0.529 98 G N -0.533 108.267 108.800 0.000 0.000 2.361 98 G HA2 0.068 4.027 3.960 -0.001 0.000 0.294 98 G HA3 0.068 4.027 3.960 -0.001 0.000 0.294 98 G C 1.534 176.436 174.900 0.004 0.000 1.004 98 G CA 1.111 46.212 45.100 0.001 0.000 0.870 98 G HN 2.115 nan 8.290 nan 0.000 0.510 99 G N -1.305 107.497 108.800 0.004 0.000 2.184 99 G HA2 -0.337 3.622 3.960 -0.001 0.000 0.264 99 G HA3 -0.337 3.622 3.960 -0.001 0.000 0.264 99 G C 0.291 175.196 174.900 0.010 0.000 0.975 99 G CA 0.702 45.806 45.100 0.008 0.000 0.642 99 G HN 1.313 nan 8.290 nan 0.000 0.536 100 N N 0.988 119.692 118.700 0.008 0.000 2.420 100 N HA 0.450 5.190 4.740 -0.001 0.000 0.249 100 N C -0.939 174.576 175.510 0.008 0.000 1.033 100 N CA -2.094 50.962 53.050 0.009 0.000 0.944 100 N CB 1.683 40.174 38.487 0.007 0.000 1.113 100 N HN 0.007 nan 8.380 nan 0.000 0.502 101 P HA -0.086 nan 4.420 nan 0.000 0.218 101 P C 0.889 178.194 177.300 0.008 0.000 1.149 101 P CA 1.282 64.389 63.100 0.011 0.000 0.817 101 P CB 0.464 32.173 31.700 0.014 0.000 0.785 102 K N -0.735 119.670 120.400 0.008 0.000 2.097 102 K HA -0.092 4.227 4.320 -0.001 0.000 0.206 102 K C 1.974 178.577 176.600 0.004 0.000 1.049 102 K CA 1.176 57.467 56.287 0.007 0.000 0.933 102 K CB -0.471 32.033 32.500 0.007 0.000 0.717 102 K HN 0.183 nan 8.250 nan 0.000 0.442 103 I N -0.145 120.427 120.570 0.004 0.000 2.333 103 I HA -0.118 4.051 4.170 -0.001 0.000 0.246 103 I C 2.422 178.540 176.117 0.000 0.000 1.106 103 I CA 0.860 62.161 61.300 0.002 0.000 1.411 103 I CB -0.436 37.565 38.000 0.002 0.000 1.082 103 I HN 0.240 nan 8.210 nan 0.000 0.420 104 G N 0.358 109.159 108.800 0.002 0.000 2.476 104 G HA2 -0.302 3.657 3.960 -0.001 0.000 0.218 104 G HA3 -0.302 3.657 3.960 -0.001 0.000 0.218 104 G C 1.532 176.430 174.900 -0.003 0.000 1.164 104 G CA 0.853 45.953 45.100 0.001 0.000 0.768 104 G HN 0.376 nan 8.290 nan 0.000 0.560 105 E N -0.252 119.946 120.200 -0.003 0.000 2.038 105 E HA -0.159 4.191 4.350 -0.001 0.000 0.195 105 E C 2.458 179.051 176.600 -0.012 0.000 1.000 105 E CA 0.977 57.372 56.400 -0.010 0.000 0.803 105 E CB -0.121 29.574 29.700 -0.008 0.000 0.750 105 E HN 0.364 nan 8.360 nan 0.000 0.448 106 E N -0.014 120.181 120.200 -0.007 0.000 2.110 106 E HA -0.175 4.174 4.350 -0.001 0.000 0.193 106 E C 1.913 178.508 176.600 -0.007 0.000 0.988 106 E CA 0.886 57.281 56.400 -0.007 0.000 0.804 106 E CB -0.096 29.601 29.700 -0.004 0.000 0.745 106 E HN 0.273 nan 8.360 nan 0.000 0.458 107 A N 1.212 124.029 122.820 -0.005 0.000 1.908 107 A HA -0.167 4.152 4.320 -0.001 0.000 0.218 107 A C 2.394 179.974 177.584 -0.006 0.000 1.181 107 A CA 2.291 54.325 52.037 -0.004 0.000 0.627 107 A CB -0.605 18.393 19.000 -0.003 0.000 0.818 107 A HN 0.314 nan 8.150 nan 0.000 0.445 108 A N -0.754 122.061 122.820 -0.009 0.000 1.929 108 A HA -0.078 4.241 4.320 -0.001 0.000 0.216 108 A C 2.109 179.684 177.584 -0.016 0.000 1.176 108 A CA 1.727 53.757 52.037 -0.011 0.000 0.628 108 A CB -0.346 18.645 19.000 -0.015 0.000 0.816 108 A HN 0.521 nan 8.150 nan 0.000 0.444 109 K N -0.486 119.903 120.400 -0.018 0.000 2.097 109 K HA -0.130 4.189 4.320 -0.001 0.000 0.205 109 K C 2.075 178.667 176.600 -0.013 0.000 1.050 109 K CA 1.335 57.610 56.287 -0.020 0.000 0.938 109 K CB -0.074 32.413 32.500 -0.021 0.000 0.718 109 K HN 0.651 nan 8.250 nan 0.000 0.442 110 E N 0.214 120.408 120.200 -0.010 0.000 2.204 110 E HA -0.105 4.244 4.350 -0.001 0.000 0.194 110 E C 0.405 177.001 176.600 -0.006 0.000 0.989 110 E CA 0.979 57.375 56.400 -0.007 0.000 0.824 110 E CB 0.232 29.929 29.700 -0.005 0.000 0.756 110 E HN 0.089 nan 8.360 nan 0.000 0.477 111 S N -0.109 115.587 115.700 -0.006 0.000 2.601 111 S HA 0.314 4.784 4.470 -0.001 0.000 0.244 111 S C 1.108 175.704 174.600 -0.005 0.000 1.001 111 S CA 0.158 58.355 58.200 -0.005 0.000 0.984 111 S CB 1.055 64.253 63.200 -0.003 0.000 0.842 111 S HN 0.366 nan 8.310 nan 0.000 0.474 112 A N 2.399 125.214 122.820 -0.008 0.000 1.869 112 A HA -0.244 4.076 4.320 -0.001 0.000 0.218 112 A C 2.047 179.628 177.584 -0.005 0.000 1.203 112 A CA 2.137 54.168 52.037 -0.009 0.000 0.638 112 A CB -0.745 18.248 19.000 -0.013 0.000 0.831 112 A HN 0.438 nan 8.150 nan 0.000 0.450 113 E N -0.335 119.862 120.200 -0.004 0.000 2.068 113 E HA -0.246 4.103 4.350 -0.001 0.000 0.207 113 E C 2.030 178.629 176.600 -0.001 0.000 1.032 113 E CA 2.015 58.413 56.400 -0.003 0.000 0.839 113 E CB -0.305 29.394 29.700 -0.003 0.000 0.758 113 E HN 0.696 nan 8.360 nan 0.000 0.457 114 E N -0.482 119.718 120.200 -0.001 0.000 2.085 114 E HA -0.197 4.152 4.350 -0.001 0.000 0.194 114 E C 2.252 178.854 176.600 0.003 0.000 0.994 114 E CA 1.275 57.675 56.400 0.001 0.000 0.801 114 E CB -0.178 29.522 29.700 0.001 0.000 0.743 114 E HN 0.350 nan 8.360 nan 0.000 0.453 115 I N 1.174 121.745 120.570 0.002 0.000 2.142 115 I HA -0.294 3.875 4.170 -0.001 0.000 0.240 115 I C 2.746 178.867 176.117 0.007 0.000 1.078 115 I CA 1.132 62.435 61.300 0.005 0.000 1.343 115 I CB -0.362 37.639 38.000 0.003 0.000 1.046 115 I HN 0.054 nan 8.210 nan 0.000 0.405 116 K N 1.913 122.315 120.400 0.004 0.000 2.103 116 K HA -0.199 4.120 4.320 -0.001 0.000 0.207 116 K C 2.017 178.621 176.600 0.007 0.000 1.048 116 K CA 1.757 58.047 56.287 0.006 0.000 0.930 116 K CB -0.132 32.369 32.500 0.003 0.000 0.716 116 K HN 0.308 nan 8.250 nan 0.000 0.444 117 A N 0.625 123.448 122.820 0.005 0.000 2.121 117 A HA 0.021 4.340 4.320 -0.001 0.000 0.218 117 A C 2.131 179.719 177.584 0.007 0.000 1.154 117 A CA 1.528 53.568 52.037 0.005 0.000 0.679 117 A CB -0.371 18.631 19.000 0.003 0.000 0.795 117 A HN 0.501 nan 8.150 nan 0.000 0.458 118 A N -0.005 122.821 122.820 0.010 0.000 2.044 118 A HA 0.250 4.569 4.320 -0.001 0.000 0.213 118 A C 1.820 179.415 177.584 0.019 0.000 1.169 118 A CA 0.970 53.015 52.037 0.014 0.000 0.724 118 A CB -0.354 18.655 19.000 0.014 0.000 0.840 118 A HN 0.896 nan 8.150 nan 0.000 0.463 119 I N -3.706 116.876 120.570 0.021 0.000 4.018 119 I HA 0.183 4.352 4.170 -0.001 0.000 0.337 119 I C 1.731 177.862 176.117 0.023 0.000 1.327 119 I CA 0.518 61.835 61.300 0.028 0.000 1.100 119 I CB 0.054 38.074 38.000 0.033 0.000 1.025 119 I HN 0.130 nan 8.210 nan 0.000 0.396 120 Q N 2.645 122.455 119.800 0.016 0.000 2.156 120 Q HA -0.263 4.076 4.340 -0.001 0.000 0.211 120 Q C 1.204 177.211 176.000 0.012 0.000 0.995 120 Q CA 2.456 58.265 55.803 0.011 0.000 0.877 120 Q CB -0.317 28.424 28.738 0.006 0.000 0.920 120 Q HN 0.605 nan 8.270 nan 0.000 0.416 121 D N -0.784 119.624 120.400 0.014 0.000 2.349 121 D HA 0.106 4.745 4.640 -0.001 0.000 0.214 121 D C -0.269 176.041 176.300 0.018 0.000 1.063 121 D CA 0.172 54.181 54.000 0.014 0.000 0.847 121 D CB 0.144 40.952 40.800 0.013 0.000 0.933 121 D HN 0.076 nan 8.370 nan 0.000 0.513 122 S N 0.886 116.600 115.700 0.023 0.000 2.560 122 S HA 0.020 4.489 4.470 -0.001 0.000 0.284 122 S C 0.961 175.576 174.600 0.025 0.000 1.327 122 S CA -0.182 58.034 58.200 0.027 0.000 1.055 122 S CB 1.642 64.871 63.200 0.047 0.000 0.868 122 S HN 0.108 nan 8.310 nan 0.000 0.506 123 D N 0.409 120.810 120.400 0.002 0.000 2.301 123 D HA 0.161 4.800 4.640 -0.001 0.000 0.206 123 D C 0.221 176.598 176.300 0.128 0.000 0.979 123 D CA 0.775 54.775 54.000 -0.001 0.000 0.874 123 D CB 0.334 40.998 40.800 -0.226 0.000 0.968 123 D HN 0.399 nan 8.370 nan 0.000 0.510 124 M N 1.048 120.727 119.600 0.131 0.000 2.386 124 M HA 0.300 4.780 4.480 -0.001 0.000 0.293 124 M C -2.026 174.342 176.300 0.113 0.000 1.120 124 M CA -0.548 54.852 55.300 0.166 0.000 0.909 124 M CB 3.102 35.890 32.600 0.312 0.000 1.661 124 M HN -0.410 nan 8.290 nan 0.000 0.452 125 V N 4.213 124.143 119.914 0.028 0.000 2.638 125 V HA 0.535 4.654 4.120 -0.001 0.000 0.306 125 V C -1.352 174.740 176.094 -0.004 0.000 1.052 125 V CA -0.552 61.791 62.300 0.073 0.000 0.885 125 V CB 2.054 33.909 31.823 0.053 0.000 0.999 125 V HN 0.691 nan 8.190 nan 0.000 0.424 126 F N 4.917 124.893 119.950 0.043 0.000 2.411 126 F HA 0.605 5.130 4.527 -0.003 0.000 0.352 126 F C 0.089 175.907 175.800 0.030 0.000 1.123 126 F CA -0.705 57.317 58.000 0.036 0.000 1.044 126 F CB 1.578 40.599 39.000 0.035 0.000 1.135 126 F HN 0.214 nan 8.300 nan 0.000 0.461 127 I N 2.838 123.511 120.570 0.172 0.000 2.330 127 I HA 0.287 4.456 4.170 -0.001 0.000 0.289 127 I C 0.076 176.261 176.117 0.115 0.000 1.001 127 I CA -0.232 61.137 61.300 0.114 0.000 1.193 127 I CB 1.005 39.048 38.000 0.071 0.000 1.345 127 I HN 0.438 nan 8.210 nan 0.000 0.461 128 T N 6.264 120.877 114.554 0.097 0.000 2.863 128 T HA 0.779 5.128 4.350 -0.001 0.000 0.285 128 T C -0.567 174.161 174.700 0.047 0.000 1.009 128 T CA -0.217 61.929 62.100 0.075 0.000 0.989 128 T CB 1.114 70.023 68.868 0.069 0.000 1.004 128 T HN 0.973 nan 8.240 nan 0.000 0.455 129 C N 1.545 120.867 119.300 0.036 0.000 3.176 129 C HA 0.843 5.302 4.460 -0.001 0.000 0.343 129 C C 0.072 175.073 174.990 0.018 0.000 1.332 129 C CA -0.628 58.405 59.018 0.025 0.000 1.200 129 C CB 0.479 28.233 27.740 0.024 0.000 1.440 129 C HN 1.139 nan 8.230 nan 0.000 0.458 130 G N 1.610 110.421 108.800 0.018 0.000 2.356 130 G HA2 0.561 4.520 3.960 -0.001 0.000 0.312 130 G HA3 0.561 4.520 3.960 -0.001 0.000 0.312 130 G C -0.507 174.402 174.900 0.014 0.000 1.096 130 G CA -0.497 44.614 45.100 0.019 0.000 0.950 130 G HN 0.907 nan 8.290 nan 0.000 0.428 131 L N 2.075 123.298 121.223 0.001 0.000 2.416 131 L HA 0.432 4.771 4.340 -0.001 0.000 0.272 131 L C 1.436 178.310 176.870 0.008 0.000 1.161 131 L CA 1.125 55.965 54.840 -0.000 0.000 0.845 131 L CB 1.196 43.245 42.059 -0.017 0.000 1.119 131 L HN 0.838 nan 8.230 nan 0.000 0.464 132 G N 1.838 110.647 108.800 0.014 0.000 2.901 132 G HA2 -0.133 3.826 3.960 -0.001 0.000 0.194 132 G HA3 -0.133 3.826 3.960 -0.001 0.000 0.194 132 G C 0.380 175.296 174.900 0.027 0.000 1.020 132 G CA -0.228 44.887 45.100 0.025 0.000 0.787 132 G HN 0.915 nan 8.290 nan 0.000 0.477 133 G N -0.330 108.483 108.800 0.022 0.000 2.582 133 G HA2 0.557 4.517 3.960 -0.001 0.000 0.232 133 G HA3 0.557 4.517 3.960 -0.001 0.000 0.232 133 G C 1.152 176.059 174.900 0.012 0.000 1.458 133 G CA 0.545 45.655 45.100 0.016 0.000 1.062 133 G HN 1.161 nan 8.290 nan 0.000 0.566 134 G N -2.043 106.762 108.800 0.008 0.000 2.828 134 G HA2 0.127 4.086 3.960 -0.001 0.000 0.201 134 G HA3 0.127 4.086 3.960 -0.001 0.000 0.201 134 G C 1.622 176.526 174.900 0.006 0.000 1.102 134 G CA 1.327 46.432 45.100 0.008 0.000 0.815 134 G HN 0.532 nan 8.290 nan 0.000 0.590 135 T N 1.310 115.866 114.554 0.004 0.000 2.643 135 T HA -0.015 4.335 4.350 -0.001 0.000 0.264 135 T C 2.448 177.152 174.700 0.006 0.000 1.045 135 T CA 1.663 63.765 62.100 0.003 0.000 1.155 135 T CB -0.689 68.180 68.868 0.002 0.000 0.863 135 T HN 0.293 nan 8.240 nan 0.000 0.420 136 G N 1.460 110.265 108.800 0.008 0.000 2.484 136 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.215 136 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.215 136 G C 1.746 176.654 174.900 0.013 0.000 1.219 136 G CA 1.561 46.668 45.100 0.012 0.000 0.791 136 G HN 0.482 nan 8.290 nan 0.000 0.550 137 T N 0.875 115.437 114.554 0.013 0.000 2.737 137 T HA -0.080 4.269 4.350 -0.001 0.000 0.269 137 T C 2.354 177.062 174.700 0.015 0.000 1.040 137 T CA 1.619 63.728 62.100 0.015 0.000 1.142 137 T CB -0.408 68.469 68.868 0.014 0.000 0.861 137 T HN 0.386 nan 8.240 nan 0.000 0.456 138 G N 0.916 109.722 108.800 0.010 0.000 2.459 138 G HA2 -0.067 3.892 3.960 -0.001 0.000 0.213 138 G HA3 -0.067 3.892 3.960 -0.001 0.000 0.213 138 G C 1.861 176.760 174.900 -0.001 0.000 1.155 138 G CA 0.834 45.937 45.100 0.006 0.000 0.811 138 G HN 0.617 nan 8.290 nan 0.000 0.534 139 S N 0.850 116.551 115.700 0.001 0.000 2.446 139 S HA 0.342 4.811 4.470 -0.001 0.000 0.225 139 S C 2.565 177.165 174.600 -0.000 0.000 1.016 139 S CA 1.183 59.381 58.200 -0.003 0.000 0.943 139 S CB -0.152 63.049 63.200 0.000 0.000 0.786 139 S HN 0.457 nan 8.310 nan 0.000 0.508 140 A N 3.372 126.198 122.820 0.011 0.000 1.873 140 A HA 0.041 4.360 4.320 -0.001 0.000 0.218 140 A C 0.122 177.716 177.584 0.017 0.000 1.193 140 A CA 1.737 53.786 52.037 0.020 0.000 0.629 140 A CB -1.937 17.081 19.000 0.030 0.000 0.826 140 A HN 0.551 nan 8.150 nan 0.000 0.447 141 P HA -0.080 nan 4.420 nan 0.000 0.218 141 P C 1.546 178.790 177.300 -0.093 0.000 1.148 141 P CA 1.139 64.242 63.100 0.005 0.000 0.822 141 P CB -0.105 31.608 31.700 0.023 0.000 0.784 142 V N -0.506 119.360 119.914 -0.080 0.000 2.283 142 V HA -0.168 3.951 4.120 -0.001 0.000 0.243 142 V C 2.451 178.509 176.094 -0.060 0.000 1.039 142 V CA 1.627 63.868 62.300 -0.099 0.000 1.016 142 V CB -1.210 30.576 31.823 -0.063 0.000 0.650 142 V HN -0.058 nan 8.190 nan 0.000 0.449 143 V N 0.528 120.428 119.914 -0.024 0.000 2.469 143 V HA -0.258 3.861 4.120 -0.001 0.000 0.251 143 V C 2.627 178.725 176.094 0.006 0.000 1.064 143 V CA 1.932 64.231 62.300 -0.003 0.000 1.066 143 V CB -1.167 30.664 31.823 0.013 0.000 0.667 143 V HN 0.552 nan 8.190 nan 0.000 0.461 144 A N 0.172 122.999 122.820 0.012 0.000 1.872 144 A HA -0.221 4.098 4.320 -0.001 0.000 0.214 144 A C 2.315 179.935 177.584 0.058 0.000 1.187 144 A CA 1.621 53.684 52.037 0.043 0.000 0.614 144 A CB -0.438 18.607 19.000 0.075 0.000 0.826 144 A HN 0.647 nan 8.150 nan 0.000 0.442 145 E N -0.051 120.159 120.200 0.016 0.000 2.150 145 E HA -0.136 4.213 4.350 -0.001 0.000 0.193 145 E C 1.765 178.376 176.600 0.018 0.000 0.985 145 E CA 1.089 57.506 56.400 0.029 0.000 0.814 145 E CB -0.243 29.303 29.700 -0.256 0.000 0.752 145 E HN 0.651 nan 8.360 nan 0.000 0.466 146 I N 0.639 121.204 120.570 -0.008 0.000 2.286 146 I HA -0.206 3.964 4.170 -0.001 0.000 0.245 146 I C 2.698 178.823 176.117 0.014 0.000 1.104 146 I CA 0.937 62.237 61.300 -0.001 0.000 1.397 146 I CB -0.332 37.664 38.000 -0.007 0.000 1.072 146 I HN 0.179 nan 8.210 nan 0.000 0.417 147 S N 0.866 116.578 115.700 0.020 0.000 2.348 147 S HA -0.192 4.277 4.470 -0.001 0.000 0.221 147 S C 2.144 176.760 174.600 0.027 0.000 1.033 147 S CA 1.349 59.563 58.200 0.024 0.000 1.010 147 S CB -0.090 63.125 63.200 0.025 0.000 0.891 147 S HN 0.238 nan 8.310 nan 0.000 0.442 148 K N 0.900 121.321 120.400 0.035 0.000 2.103 148 K HA -0.084 4.235 4.320 -0.001 0.000 0.207 148 K C 2.294 178.913 176.600 0.032 0.000 1.048 148 K CA 1.058 57.366 56.287 0.036 0.000 0.930 148 K CB -0.270 32.262 32.500 0.054 0.000 0.716 148 K HN 0.381 nan 8.250 nan 0.000 0.444 149 K N 0.931 121.351 120.400 0.032 0.000 2.057 149 K HA -0.125 4.195 4.320 -0.001 0.000 0.207 149 K C 2.045 178.656 176.600 0.018 0.000 1.049 149 K CA 1.345 57.646 56.287 0.024 0.000 0.931 149 K CB -0.218 32.294 32.500 0.020 0.000 0.714 149 K HN 0.307 nan 8.250 nan 0.000 0.440 150 I N -1.917 118.663 120.570 0.017 0.000 3.550 150 I HA 0.136 4.306 4.170 -0.001 0.000 0.295 150 I C 0.422 176.550 176.117 0.018 0.000 1.291 150 I CA 0.465 61.773 61.300 0.014 0.000 1.298 150 I CB -0.518 37.491 38.000 0.014 0.000 1.026 150 I HN 0.128 nan 8.210 nan 0.000 0.491 151 G N 1.654 110.467 108.800 0.021 0.000 2.370 151 G HA2 -0.032 3.927 3.960 -0.001 0.000 0.295 151 G HA3 -0.032 3.927 3.960 -0.001 0.000 0.295 151 G C -0.042 174.879 174.900 0.036 0.000 1.045 151 G CA 0.143 45.258 45.100 0.026 0.000 1.199 151 G HN 1.039 nan 8.290 nan 0.000 0.513 152 A N 1.092 123.933 122.820 0.036 0.000 2.387 152 A HA 0.866 5.186 4.320 -0.001 0.000 0.303 152 A C 0.200 177.806 177.584 0.037 0.000 1.145 152 A CA -0.805 51.262 52.037 0.049 0.000 0.801 152 A CB 1.467 20.493 19.000 0.043 0.000 1.342 152 A HN 1.125 nan 8.150 nan 0.000 0.440 153 L N 2.018 123.272 121.223 0.051 0.000 2.342 153 L HA 0.275 4.614 4.340 -0.001 0.000 0.285 153 L C -0.406 176.419 176.870 -0.076 0.000 1.095 153 L CA 0.084 54.917 54.840 -0.012 0.000 0.843 153 L CB 0.394 42.447 42.059 -0.009 0.000 1.201 153 L HN 0.772 nan 8.230 nan 0.000 0.445 154 T N 4.249 118.760 114.554 -0.071 0.000 2.727 154 T HA 0.350 4.699 4.350 -0.001 0.000 0.298 154 T C -0.012 174.609 174.700 -0.131 0.000 0.942 154 T CA -0.296 61.755 62.100 -0.080 0.000 0.997 154 T CB 1.122 69.977 68.868 -0.022 0.000 0.917 154 T HN 0.281 nan 8.240 nan 0.000 0.487 155 V N 2.625 122.403 119.914 -0.226 0.000 2.540 155 V HA 0.775 4.895 4.120 -0.001 0.000 0.302 155 V C -0.060 175.969 176.094 -0.108 0.000 1.035 155 V CA -1.097 61.052 62.300 -0.252 0.000 0.873 155 V CB 1.759 33.242 31.823 -0.567 0.000 0.992 155 V HN 0.992 nan 8.190 nan 0.000 0.428 156 A N 4.358 127.172 122.820 -0.011 0.000 2.303 156 A HA 0.830 5.149 4.320 -0.001 0.000 0.320 156 A C -0.822 176.818 177.584 0.092 0.000 1.192 156 A CA -0.517 51.557 52.037 0.060 0.000 0.821 156 A CB 1.433 20.463 19.000 0.050 0.000 1.188 156 A HN 0.694 nan 8.150 nan 0.000 0.492 157 V N 3.830 123.825 119.914 0.136 0.000 2.304 157 V HA 0.469 4.588 4.120 -0.001 0.000 0.278 157 V C -0.456 175.679 176.094 0.069 0.000 1.018 157 V CA -0.337 62.031 62.300 0.114 0.000 0.814 157 V CB 0.943 32.861 31.823 0.158 0.000 1.021 157 V HN 0.693 nan 8.190 nan 0.000 0.440 158 V N 4.397 124.334 119.914 0.038 0.000 2.876 158 V HA 0.716 4.835 4.120 -0.001 0.000 0.312 158 V C 0.226 176.309 176.094 -0.018 0.000 1.085 158 V CA -0.244 62.065 62.300 0.015 0.000 0.945 158 V CB 3.107 34.942 31.823 0.019 0.000 1.017 158 V HN 0.940 nan 8.190 nan 0.000 0.428 159 T N 2.872 117.404 114.554 -0.036 0.000 2.948 159 T HA 0.777 5.126 4.350 -0.001 0.000 0.285 159 T C -0.954 173.691 174.700 -0.092 0.000 1.019 159 T CA -0.695 61.356 62.100 -0.081 0.000 1.013 159 T CB 1.604 70.405 68.868 -0.113 0.000 1.117 159 T HN 0.272 nan 8.240 nan 0.000 0.533 160 L N 2.499 123.640 121.223 -0.137 0.000 2.334 160 L HA 0.599 4.938 4.340 -0.001 0.000 0.276 160 L C -2.126 174.650 176.870 -0.158 0.000 1.014 160 L CA -2.504 52.261 54.840 -0.125 0.000 0.815 160 L CB 1.428 43.407 42.059 -0.132 0.000 1.268 160 L HN 0.578 nan 8.230 nan 0.000 0.428 161 P HA 0.033 nan 4.420 nan 0.000 0.270 161 P C -0.482 176.786 177.300 -0.053 0.000 1.223 161 P CA -0.120 62.960 63.100 -0.034 0.000 0.785 161 P CB 0.339 32.080 31.700 0.068 0.000 0.923 162 F N -0.024 119.932 119.950 0.011 0.000 2.496 162 F HA -0.032 4.494 4.527 -0.001 0.000 0.344 162 F C 2.103 177.937 175.800 0.058 0.000 1.155 162 F CA 0.024 58.029 58.000 0.008 0.000 1.302 162 F CB 0.081 39.068 39.000 -0.023 0.000 1.159 162 F HN 0.134 nan 8.300 nan 0.000 0.595 163 V N 1.625 121.708 119.914 0.281 0.000 2.626 163 V HA -0.300 3.819 4.120 -0.001 0.000 0.252 163 V C 1.783 177.965 176.094 0.146 0.000 1.067 163 V CA 1.923 64.322 62.300 0.165 0.000 1.081 163 V CB -1.016 30.879 31.823 0.121 0.000 0.686 163 V HN 0.889 nan 8.190 nan 0.000 0.468 164 M N 0.848 120.547 119.600 0.166 0.000 2.144 164 M HA -0.185 4.294 4.480 -0.001 0.000 0.260 164 M C 1.996 178.364 176.300 0.114 0.000 1.067 164 M CA 2.524 57.883 55.300 0.098 0.000 1.095 164 M CB -1.261 31.370 32.600 0.051 0.000 1.365 164 M HN 0.347 nan 8.290 nan 0.000 0.406 165 E N 1.356 121.659 120.200 0.171 0.000 2.396 165 E HA 0.097 4.447 4.350 -0.001 0.000 0.200 165 E C 1.020 177.684 176.600 0.106 0.000 1.023 165 E CA 0.383 56.880 56.400 0.161 0.000 0.857 165 E CB -0.452 29.377 29.700 0.215 0.000 0.775 165 E HN 0.684 nan 8.360 nan 0.000 0.525 166 G N 0.882 109.735 108.800 0.089 0.000 2.661 166 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.685 166 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.685 166 G C 0.117 175.049 174.900 0.053 0.000 1.298 166 G CA -0.229 44.908 45.100 0.062 0.000 0.855 166 G HN -0.013 nan 8.290 nan 0.000 0.560 167 K N -0.441 119.983 120.400 0.040 0.000 2.103 167 K HA 0.025 4.345 4.320 -0.001 0.000 0.204 167 K C 2.637 179.254 176.600 0.029 0.000 1.052 167 K CA 1.572 57.878 56.287 0.032 0.000 0.945 167 K CB -0.198 32.318 32.500 0.026 0.000 0.722 167 K HN 0.328 nan 8.250 nan 0.000 0.443 168 V N 1.172 121.105 119.914 0.031 0.000 2.379 168 V HA -0.187 3.932 4.120 -0.001 0.000 0.245 168 V C 2.363 178.475 176.094 0.030 0.000 1.044 168 V CA 1.470 63.786 62.300 0.027 0.000 1.036 168 V CB -0.396 31.442 31.823 0.026 0.000 0.664 168 V HN 0.177 nan 8.190 nan 0.000 0.453 169 R N -0.481 120.043 120.500 0.039 0.000 2.091 169 R HA -0.171 4.168 4.340 -0.001 0.000 0.238 169 R C 2.161 178.481 176.300 0.033 0.000 1.136 169 R CA 2.096 58.222 56.100 0.044 0.000 0.959 169 R CB -0.505 29.836 30.300 0.068 0.000 0.856 169 R HN 0.509 nan 8.270 nan 0.000 0.437 170 M N -0.041 119.577 119.600 0.030 0.000 2.236 170 M HA -0.050 4.429 4.480 -0.001 0.000 0.266 170 M C 1.925 178.226 176.300 0.002 0.000 1.070 170 M CA 1.607 56.913 55.300 0.011 0.000 1.137 170 M CB -0.009 32.597 32.600 0.011 0.000 1.378 170 M HN -0.041 nan 8.290 nan 0.000 0.426 171 K N -0.105 120.302 120.400 0.011 0.000 2.097 171 K HA -0.164 4.155 4.320 -0.001 0.000 0.206 171 K C 1.443 178.050 176.600 0.012 0.000 1.049 171 K CA 2.157 58.451 56.287 0.012 0.000 0.933 171 K CB -0.242 32.269 32.500 0.018 0.000 0.717 171 K HN 0.558 nan 8.250 nan 0.000 0.442 172 N N -0.284 118.424 118.700 0.014 0.000 2.188 172 N HA -0.114 4.625 4.740 -0.001 0.000 0.184 172 N C 1.720 177.235 175.510 0.009 0.000 1.018 172 N CA 0.780 53.839 53.050 0.015 0.000 0.858 172 N CB -0.094 38.404 38.487 0.018 0.000 0.989 172 N HN 0.277 nan 8.380 nan 0.000 0.426 173 A N 0.972 123.792 122.820 -0.001 0.000 1.873 173 A HA -0.113 4.207 4.320 -0.001 0.000 0.215 173 A C 2.080 179.643 177.584 -0.036 0.000 1.186 173 A CA 1.125 53.152 52.037 -0.017 0.000 0.616 173 A CB -0.309 18.675 19.000 -0.027 0.000 0.823 173 A HN 0.089 nan 8.150 nan 0.000 0.442 174 M N 0.194 119.766 119.600 -0.045 0.000 2.065 174 M HA -0.164 4.316 4.480 -0.001 0.000 0.259 174 M C 1.894 178.192 176.300 -0.003 0.000 1.071 174 M CA 1.730 56.988 55.300 -0.070 0.000 1.109 174 M CB -1.634 30.937 32.600 -0.049 0.000 1.313 174 M HN 0.555 nan 8.290 nan 0.000 0.408 175 E N -0.839 119.378 120.200 0.027 0.000 2.171 175 E HA -0.158 4.191 4.350 -0.001 0.000 0.197 175 E C 1.997 178.632 176.600 0.059 0.000 0.997 175 E CA 1.119 57.552 56.400 0.055 0.000 0.810 175 E CB -0.451 29.276 29.700 0.044 0.000 0.738 175 E HN 0.675 nan 8.360 nan 0.000 0.467 176 G N 1.357 110.180 108.800 0.038 0.000 2.402 176 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.216 176 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.216 176 G C 1.543 176.479 174.900 0.059 0.000 1.162 176 G CA 0.345 45.471 45.100 0.042 0.000 0.777 176 G HN 0.127 nan 8.290 nan 0.000 0.539 177 L N 0.795 122.040 121.223 0.037 0.000 2.042 177 L HA -0.057 4.282 4.340 -0.001 0.000 0.210 177 L C 2.674 179.657 176.870 0.188 0.000 1.076 177 L CA 2.564 57.438 54.840 0.057 0.000 0.749 177 L CB -0.522 41.483 42.059 -0.090 0.000 0.893 177 L HN 0.338 nan 8.230 nan 0.000 0.432 178 E N -0.273 120.065 120.200 0.230 0.000 2.038 178 E HA -0.244 4.105 4.350 -0.001 0.000 0.195 178 E C 2.412 179.105 176.600 0.156 0.000 1.000 178 E CA 1.627 58.184 56.400 0.261 0.000 0.803 178 E CB -0.231 29.603 29.700 0.223 0.000 0.750 178 E HN 0.366 nan 8.360 nan 0.000 0.448 179 R N -0.577 120.004 120.500 0.134 0.000 2.091 179 R HA -0.128 4.211 4.340 -0.001 0.000 0.238 179 R C 2.259 178.678 176.300 0.199 0.000 1.136 179 R CA 1.272 57.462 56.100 0.148 0.000 0.959 179 R CB -0.462 29.907 30.300 0.115 0.000 0.856 179 R HN 0.242 nan 8.270 nan 0.000 0.437 180 L N 1.524 122.839 121.223 0.153 0.000 2.275 180 L HA -0.122 4.217 4.340 -0.001 0.000 0.215 180 L C 1.891 178.836 176.870 0.126 0.000 1.119 180 L CA 1.686 56.613 54.840 0.145 0.000 0.790 180 L CB -0.374 41.744 42.059 0.099 0.000 0.919 180 L HN 0.003 nan 8.230 nan 0.000 0.443 181 K N -0.951 119.516 120.400 0.112 0.000 2.057 181 K HA -0.205 4.114 4.320 -0.001 0.000 0.207 181 K C 2.009 178.588 176.600 -0.036 0.000 1.049 181 K CA 1.626 57.948 56.287 0.058 0.000 0.931 181 K CB 0.029 32.567 32.500 0.063 0.000 0.714 181 K HN 0.398 nan 8.250 nan 0.000 0.440 182 Q N -0.786 118.949 119.800 -0.107 0.000 2.291 182 Q HA -0.099 4.241 4.340 -0.001 0.000 0.205 182 Q C 0.271 175.886 176.000 -0.641 0.000 0.970 182 Q CA 1.002 56.569 55.803 -0.393 0.000 0.876 182 Q CB 0.221 28.623 28.738 -0.561 0.000 0.935 182 Q HN 0.413 nan 8.270 nan 0.000 0.455 183 H N -1.660 117.415 119.070 0.007 0.000 2.562 183 H HA 0.315 4.870 4.556 -0.001 0.000 0.249 183 H C -0.558 174.769 175.328 -0.001 0.000 1.195 183 H CA -0.033 56.016 56.048 0.002 0.000 0.938 183 H CB 0.709 30.474 29.762 0.006 0.000 1.891 183 H HN -0.096 nan 8.280 nan 0.000 0.595 184 T N 0.501 115.074 114.554 0.031 0.000 2.886 184 T HA 0.124 4.473 4.350 -0.001 0.000 0.292 184 T C 0.524 175.214 174.700 -0.017 0.000 1.012 184 T CA -0.481 61.630 62.100 0.019 0.000 0.982 184 T CB 2.029 70.917 68.868 0.033 0.000 1.018 184 T HN 0.110 nan 8.240 nan 0.000 0.451 185 D N 1.669 122.049 120.400 -0.033 0.000 2.091 185 D HA 0.064 4.703 4.640 -0.001 0.000 0.199 185 D C 0.928 177.199 176.300 -0.048 0.000 0.980 185 D CA 1.247 55.218 54.000 -0.048 0.000 0.831 185 D CB 0.315 41.075 40.800 -0.067 0.000 0.987 185 D HN 0.558 nan 8.370 nan 0.000 0.460 186 T N -0.485 114.036 114.554 -0.055 0.000 2.916 186 T HA 0.501 4.850 4.350 -0.001 0.000 0.298 186 T C -1.756 172.932 174.700 -0.019 0.000 1.031 186 T CA -0.890 61.188 62.100 -0.038 0.000 0.993 186 T CB 1.215 70.052 68.868 -0.052 0.000 1.045 186 T HN -0.061 nan 8.240 nan 0.000 0.454 187 L N 5.793 127.023 121.223 0.013 0.000 2.377 187 L HA 0.717 5.056 4.340 -0.001 0.000 0.270 187 L C -1.202 175.695 176.870 0.044 0.000 0.991 187 L CA -0.546 54.315 54.840 0.034 0.000 0.851 187 L CB 1.459 43.553 42.059 0.058 0.000 1.218 187 L HN 0.472 nan 8.230 nan 0.000 0.420 188 V N 5.930 125.870 119.914 0.044 0.000 2.387 188 V HA 0.276 4.395 4.120 -0.001 0.000 0.260 188 V C 0.197 176.308 176.094 0.029 0.000 1.054 188 V CA -0.418 61.909 62.300 0.044 0.000 0.967 188 V CB 0.867 32.728 31.823 0.064 0.000 1.036 188 V HN 0.574 nan 8.190 nan 0.000 0.481 189 V N 5.392 125.314 119.914 0.013 0.000 2.407 189 V HA 0.535 4.655 4.120 -0.001 0.000 0.278 189 V C -0.083 175.989 176.094 -0.035 0.000 1.037 189 V CA -0.554 61.733 62.300 -0.021 0.000 0.900 189 V CB 1.284 33.077 31.823 -0.051 0.000 0.983 189 V HN 0.642 nan 8.190 nan 0.000 0.459 190 I N 6.131 126.667 120.570 -0.056 0.000 2.405 190 I HA 0.363 4.532 4.170 -0.001 0.000 0.280 190 I C -2.558 173.483 176.117 -0.127 0.000 1.027 190 I CA -1.938 59.315 61.300 -0.078 0.000 1.161 190 I CB 2.136 40.093 38.000 -0.072 0.000 1.300 190 I HN 0.436 nan 8.210 nan 0.000 0.463 191 P HA 0.213 nan 4.420 nan 0.000 0.277 191 P C 0.171 177.327 177.300 -0.241 0.000 1.354 191 P CA -0.041 62.962 63.100 -0.162 0.000 0.891 191 P CB 0.274 31.909 31.700 -0.108 0.000 1.058 192 N N 1.961 120.416 118.700 -0.409 0.000 2.258 192 N HA -0.247 4.492 4.740 -0.001 0.000 0.187 192 N C 1.529 176.702 175.510 -0.561 0.000 1.012 192 N CA 0.652 53.255 53.050 -0.745 0.000 0.870 192 N CB -0.041 37.529 38.487 -1.529 0.000 0.977 192 N HN 0.416 nan 8.380 nan 0.000 0.434 193 E N 1.699 121.747 120.200 -0.254 0.000 2.130 193 E HA -0.180 4.169 4.350 -0.001 0.000 0.196 193 E C 1.190 177.824 176.600 0.057 0.000 0.998 193 E CA 1.289 57.721 56.400 0.053 0.000 0.806 193 E CB 0.096 29.850 29.700 0.090 0.000 0.738 193 E HN 0.231 nan 8.360 nan 0.000 0.459 194 K N -0.147 120.232 120.400 -0.034 0.000 2.504 194 K HA -0.048 4.272 4.320 -0.001 0.000 0.195 194 K C 1.585 178.162 176.600 -0.038 0.000 1.036 194 K CA 0.127 56.411 56.287 -0.006 0.000 0.984 194 K CB -0.047 32.438 32.500 -0.026 0.000 0.788 194 K HN 0.177 nan 8.250 nan 0.000 0.488 195 L N 0.181 121.320 121.223 -0.142 0.000 2.275 195 L HA -0.029 4.310 4.340 -0.001 0.000 0.215 195 L C 1.618 178.399 176.870 -0.148 0.000 1.119 195 L CA 1.296 56.030 54.840 -0.177 0.000 0.790 195 L CB -0.796 41.108 42.059 -0.258 0.000 0.919 195 L HN -0.005 nan 8.230 nan 0.000 0.443 196 F N -0.484 119.512 119.950 0.076 0.000 2.558 196 F HA -0.027 4.499 4.527 -0.001 0.000 0.298 196 F C 2.334 178.146 175.800 0.020 0.000 1.119 196 F CA 0.391 58.416 58.000 0.042 0.000 1.451 196 F CB -0.399 38.625 39.000 0.041 0.000 1.091 196 F HN 0.190 nan 8.300 nan 0.000 0.563 197 E N -0.204 120.095 120.200 0.165 0.000 2.481 197 E HA 0.005 4.354 4.350 -0.001 0.000 0.195 197 E C 1.976 178.615 176.600 0.064 0.000 1.047 197 E CA 0.294 56.753 56.400 0.099 0.000 0.867 197 E CB 0.080 29.819 29.700 0.065 0.000 0.858 197 E HN 0.372 nan 8.360 nan 0.000 0.513 198 I N -0.453 120.151 120.570 0.056 0.000 3.526 198 I HA 0.033 4.202 4.170 -0.001 0.000 0.294 198 I C 0.745 176.887 176.117 0.040 0.000 1.229 198 I CA 0.305 61.624 61.300 0.031 0.000 1.408 198 I CB 1.237 39.240 38.000 0.004 0.000 1.127 198 I HN -0.102 nan 8.210 nan 0.000 0.439 199 V N 1.982 121.937 119.914 0.069 0.000 2.666 199 V HA 0.299 4.418 4.120 -0.001 0.000 0.261 199 V C -2.113 174.063 176.094 0.136 0.000 0.892 199 V CA -1.198 61.146 62.300 0.074 0.000 0.937 199 V CB 0.887 32.742 31.823 0.053 0.000 1.063 199 V HN -0.117 nan 8.190 nan 0.000 0.494 200 P HA -0.192 nan 4.420 nan 0.000 0.222 200 P C 0.516 177.858 177.300 0.069 0.000 1.157 200 P CA 1.810 64.977 63.100 0.111 0.000 0.905 200 P CB 0.000 31.731 31.700 0.051 0.000 0.792 201 N N -1.174 117.554 118.700 0.046 0.000 3.194 201 N HA 0.270 5.009 4.740 -0.001 0.000 0.271 201 N C -0.516 175.016 175.510 0.036 0.000 1.308 201 N CA -0.117 52.934 53.050 0.002 0.000 1.042 201 N CB -0.447 38.031 38.487 -0.015 0.000 1.310 201 N HN 0.034 nan 8.380 nan 0.000 0.502 202 M N 1.793 121.457 119.600 0.107 0.000 2.209 202 M HA 0.463 4.942 4.480 -0.001 0.000 0.355 202 M C -2.365 173.990 176.300 0.092 0.000 1.171 202 M CA -1.793 53.596 55.300 0.148 0.000 1.069 202 M CB 1.104 33.879 32.600 0.291 0.000 1.622 202 M HN 0.121 nan 8.290 nan 0.000 0.459 203 P HA 0.073 nan 4.420 nan 0.000 0.285 203 P C 0.681 177.981 177.300 -0.001 0.000 1.259 203 P CA -0.496 62.605 63.100 0.002 0.000 0.794 203 P CB 0.768 32.470 31.700 0.003 0.000 0.940 204 L N 1.439 122.641 121.223 -0.035 0.000 2.230 204 L HA -0.281 4.058 4.340 -0.001 0.000 0.217 204 L C 1.915 178.777 176.870 -0.013 0.000 1.090 204 L CA 1.929 56.718 54.840 -0.084 0.000 0.771 204 L CB -0.243 41.789 42.059 -0.046 0.000 0.892 204 L HN 0.517 nan 8.230 nan 0.000 0.438 205 K N 0.006 120.426 120.400 0.034 0.000 1.971 205 K HA -0.239 4.080 4.320 -0.001 0.000 0.221 205 K C 2.043 178.688 176.600 0.075 0.000 1.050 205 K CA 1.622 57.952 56.287 0.072 0.000 0.967 205 K CB -0.602 31.925 32.500 0.046 0.000 0.733 205 K HN 0.226 nan 8.250 nan 0.000 0.445 206 L N 1.172 122.418 121.223 0.038 0.000 2.129 206 L HA -0.187 4.152 4.340 -0.001 0.000 0.212 206 L C 2.504 179.374 176.870 0.001 0.000 1.087 206 L CA 1.867 56.726 54.840 0.032 0.000 0.757 206 L CB -1.375 40.697 42.059 0.023 0.000 0.896 206 L HN 0.288 nan 8.230 nan 0.000 0.434 207 A N -0.221 122.538 122.820 -0.101 0.000 1.883 207 A HA -0.312 4.007 4.320 -0.001 0.000 0.222 207 A C 2.098 179.607 177.584 -0.124 0.000 1.339 207 A CA 2.595 54.429 52.037 -0.340 0.000 0.692 207 A CB -1.307 17.158 19.000 -0.891 0.000 0.845 207 A HN 0.372 nan 8.150 nan 0.000 0.467 208 F N -0.164 119.849 119.950 0.105 0.000 2.604 208 F HA -0.001 4.525 4.527 -0.001 0.000 0.298 208 F C 2.221 178.073 175.800 0.087 0.000 1.131 208 F CA 1.201 59.300 58.000 0.165 0.000 1.457 208 F CB 0.089 39.164 39.000 0.126 0.000 1.095 208 F HN 0.149 nan 8.300 nan 0.000 0.574 209 K N -0.363 120.147 120.400 0.184 0.000 2.262 209 K HA 0.079 4.399 4.320 -0.001 0.000 0.200 209 K C 2.132 178.774 176.600 0.071 0.000 1.049 209 K CA 0.666 57.021 56.287 0.114 0.000 0.979 209 K CB -0.401 32.148 32.500 0.082 0.000 0.773 209 K HN 0.176 nan 8.250 nan 0.000 0.474 210 V N 1.693 121.638 119.914 0.052 0.000 2.283 210 V HA -0.151 3.968 4.120 -0.001 0.000 0.243 210 V C 2.472 178.575 176.094 0.015 0.000 1.039 210 V CA 1.893 64.204 62.300 0.017 0.000 1.016 210 V CB -0.729 31.087 31.823 -0.013 0.000 0.650 210 V HN 0.227 nan 8.190 nan 0.000 0.449 211 A N -0.081 122.758 122.820 0.031 0.000 1.948 211 A HA -0.307 4.012 4.320 -0.001 0.000 0.220 211 A C 1.952 179.554 177.584 0.030 0.000 1.177 211 A CA 2.300 54.334 52.037 -0.005 0.000 0.636 211 A CB -0.721 18.271 19.000 -0.014 0.000 0.815 211 A HN 0.542 nan 8.150 nan 0.000 0.449 212 D N -0.739 119.706 120.400 0.076 0.000 2.117 212 D HA -0.103 4.536 4.640 -0.001 0.000 0.197 212 D C 2.015 178.332 176.300 0.029 0.000 0.987 212 D CA 1.423 55.461 54.000 0.062 0.000 0.829 212 D CB -0.155 40.691 40.800 0.076 0.000 0.961 212 D HN 0.410 nan 8.370 nan 0.000 0.460 213 E N -0.004 120.209 120.200 0.023 0.000 2.007 213 E HA -0.099 4.250 4.350 -0.001 0.000 0.194 213 E C 2.333 178.932 176.600 -0.001 0.000 0.999 213 E CA 0.443 56.848 56.400 0.009 0.000 0.811 213 E CB -0.583 29.121 29.700 0.007 0.000 0.762 213 E HN 0.038 nan 8.360 nan 0.000 0.450 214 V N 1.147 121.055 119.914 -0.010 0.000 2.250 214 V HA -0.322 3.797 4.120 -0.001 0.000 0.250 214 V C 2.515 178.602 176.094 -0.012 0.000 1.060 214 V CA 1.973 64.262 62.300 -0.018 0.000 1.030 214 V CB -0.675 31.126 31.823 -0.038 0.000 0.643 214 V HN 0.256 nan 8.190 nan 0.000 0.445 215 L N -0.935 120.282 121.223 -0.011 0.000 1.971 215 L HA -0.234 4.105 4.340 -0.001 0.000 0.215 215 L C 2.362 179.229 176.870 -0.005 0.000 1.072 215 L CA 1.793 56.630 54.840 -0.005 0.000 0.758 215 L CB -0.455 41.606 42.059 0.003 0.000 0.889 215 L HN 0.258 nan 8.230 nan 0.000 0.433 216 I N -0.192 120.375 120.570 -0.005 0.000 2.530 216 I HA -0.281 3.888 4.170 -0.001 0.000 0.257 216 I C 2.216 178.324 176.117 -0.015 0.000 1.179 216 I CA 1.191 62.483 61.300 -0.013 0.000 1.440 216 I CB -1.021 36.974 38.000 -0.007 0.000 1.087 216 I HN 0.323 nan 8.210 nan 0.000 0.440 217 N N 0.378 119.073 118.700 -0.007 0.000 2.182 217 N HA -0.037 4.702 4.740 -0.001 0.000 0.186 217 N C 1.997 177.512 175.510 0.008 0.000 1.036 217 N CA 1.323 54.372 53.050 -0.002 0.000 0.850 217 N CB -0.038 38.448 38.487 -0.002 0.000 1.010 217 N HN 0.326 nan 8.380 nan 0.000 0.432 218 A N 1.293 124.120 122.820 0.011 0.000 1.903 218 A HA -0.157 4.162 4.320 -0.001 0.000 0.219 218 A C 2.506 180.102 177.584 0.020 0.000 1.191 218 A CA 1.748 53.803 52.037 0.029 0.000 0.638 218 A CB -0.992 18.026 19.000 0.029 0.000 0.823 218 A HN 0.158 nan 8.150 nan 0.000 0.451 219 V N -0.356 119.545 119.914 -0.022 0.000 2.307 219 V HA -0.224 3.895 4.120 -0.001 0.000 0.245 219 V C 2.541 178.524 176.094 -0.185 0.000 1.045 219 V CA 2.343 64.572 62.300 -0.118 0.000 1.024 219 V CB -0.579 31.174 31.823 -0.118 0.000 0.651 219 V HN 0.592 nan 8.190 nan 0.000 0.449 220 K N -0.110 120.231 120.400 -0.098 0.000 2.057 220 K HA -0.093 4.226 4.320 -0.001 0.000 0.206 220 K C 2.204 178.807 176.600 0.005 0.000 1.050 220 K CA 1.248 57.492 56.287 -0.071 0.000 0.935 220 K CB -0.561 31.920 32.500 -0.032 0.000 0.715 220 K HN 0.519 nan 8.250 nan 0.000 0.439 221 G N 1.461 110.297 108.800 0.060 0.000 2.469 221 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.219 221 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.219 221 G C 1.459 176.486 174.900 0.212 0.000 1.150 221 G CA 0.603 45.828 45.100 0.209 0.000 0.763 221 G HN 0.187 nan 8.290 nan 0.000 0.561 222 L N -0.061 121.215 121.223 0.089 0.000 2.072 222 L HA -0.040 4.300 4.340 -0.001 0.000 0.205 222 L C 3.046 179.945 176.870 0.048 0.000 1.079 222 L CA 0.529 55.429 54.840 0.101 0.000 0.752 222 L CB -0.230 41.957 42.059 0.214 0.000 0.906 222 L HN 0.127 nan 8.230 nan 0.000 0.436 223 V N 0.007 119.851 119.914 -0.116 0.000 2.343 223 V HA -0.269 3.850 4.120 -0.001 0.000 0.247 223 V C 2.327 178.402 176.094 -0.031 0.000 1.051 223 V CA 1.835 64.066 62.300 -0.115 0.000 1.036 223 V CB -0.477 31.171 31.823 -0.291 0.000 0.654 223 V HN 0.496 nan 8.190 nan 0.000 0.451 224 E N 0.044 120.221 120.200 -0.037 0.000 2.106 224 E HA -0.221 4.128 4.350 -0.001 0.000 0.192 224 E C 2.176 178.674 176.600 -0.170 0.000 0.984 224 E CA 1.222 57.605 56.400 -0.029 0.000 0.806 224 E CB -0.307 29.443 29.700 0.084 0.000 0.750 224 E HN 0.482 nan 8.360 nan 0.000 0.458 225 L N 1.254 122.234 121.223 -0.406 0.000 2.129 225 L HA -0.184 4.155 4.340 -0.001 0.000 0.212 225 L C 1.945 178.684 176.870 -0.219 0.000 1.087 225 L CA 1.687 56.151 54.840 -0.626 0.000 0.757 225 L CB -0.094 41.663 42.059 -0.502 0.000 0.896 225 L HN 0.081 nan 8.230 nan 0.000 0.434 226 I N -2.361 118.166 120.570 -0.072 0.000 3.462 226 I HA -0.031 4.138 4.170 -0.001 0.000 0.290 226 I C 1.771 177.922 176.117 0.056 0.000 1.236 226 I CA 0.805 62.129 61.300 0.039 0.000 1.418 226 I CB -0.079 38.021 38.000 0.167 0.000 1.102 226 I HN 0.192 nan 8.210 nan 0.000 0.441 227 T N -0.296 114.269 114.554 0.018 0.000 2.959 227 T HA 0.133 4.482 4.350 -0.001 0.000 0.254 227 T C 0.621 175.322 174.700 0.001 0.000 1.003 227 T CA -0.069 62.043 62.100 0.020 0.000 0.950 227 T CB 0.379 69.264 68.868 0.027 0.000 1.090 227 T HN -0.005 nan 8.240 nan 0.000 0.503 228 K N 2.211 122.606 120.400 -0.008 0.000 2.213 228 K HA 0.215 4.535 4.320 -0.001 0.000 0.270 228 K C -1.060 175.544 176.600 0.008 0.000 1.002 228 K CA -0.586 55.707 56.287 0.009 0.000 0.868 228 K CB 0.736 33.258 32.500 0.037 0.000 1.093 228 K HN 0.071 nan 8.250 nan 0.000 0.454 229 D N 3.230 123.636 120.400 0.010 0.000 2.451 229 D HA 0.029 4.668 4.640 -0.001 0.000 0.254 229 D C 0.329 176.643 176.300 0.024 0.000 1.204 229 D CA 0.524 54.528 54.000 0.007 0.000 0.896 229 D CB 1.198 42.001 40.800 0.005 0.000 1.136 229 D HN 0.736 nan 8.370 nan 0.000 0.499 230 G N 0.791 109.602 108.800 0.018 0.000 3.119 230 G HA2 0.410 4.369 3.960 -0.001 0.000 0.206 230 G HA3 0.410 4.369 3.960 -0.001 0.000 0.206 230 G C 0.700 175.621 174.900 0.036 0.000 1.313 230 G CA -0.700 44.428 45.100 0.046 0.000 1.010 230 G HN 0.433 nan 8.290 nan 0.000 0.578 231 L N 0.575 121.835 121.223 0.062 0.000 2.627 231 L HA 0.353 4.692 4.340 -0.001 0.000 0.232 231 L C -0.302 176.586 176.870 0.029 0.000 1.150 231 L CA 0.339 55.215 54.840 0.061 0.000 0.917 231 L CB -0.845 41.277 42.059 0.105 0.000 1.104 231 L HN 0.178 nan 8.230 nan 0.000 0.445 232 I N -1.673 118.877 120.570 -0.033 0.000 2.842 232 I HA 0.142 4.311 4.170 -0.001 0.000 0.297 232 I C -0.841 175.189 176.117 -0.144 0.000 1.380 232 I CA -0.685 60.532 61.300 -0.138 0.000 1.018 232 I CB 1.676 39.454 38.000 -0.370 0.000 1.311 232 I HN 0.026 nan 8.210 nan 0.000 0.439 233 N N 4.147 122.762 118.700 -0.141 0.000 2.430 233 N HA 0.244 4.984 4.740 -0.001 0.000 0.265 233 N C -1.256 174.157 175.510 -0.162 0.000 1.100 233 N CA -0.120 52.862 53.050 -0.113 0.000 0.961 233 N CB 2.428 40.866 38.487 -0.081 0.000 1.075 233 N HN 0.542 nan 8.380 nan 0.000 0.478 234 V N 3.124 122.956 119.914 -0.137 0.000 2.347 234 V HA 0.175 4.294 4.120 -0.001 0.000 0.280 234 V C -0.533 175.517 176.094 -0.074 0.000 1.021 234 V CA -0.746 61.461 62.300 -0.154 0.000 0.847 234 V CB 0.961 32.693 31.823 -0.151 0.000 0.990 234 V HN 0.693 nan 8.190 nan 0.000 0.444 235 D N 4.982 125.336 120.400 -0.077 0.000 2.338 235 D HA 0.072 4.711 4.640 -0.001 0.000 0.255 235 D C 0.701 177.008 176.300 0.010 0.000 1.237 235 D CA -0.005 53.983 54.000 -0.019 0.000 0.883 235 D CB 0.714 41.492 40.800 -0.037 0.000 1.087 235 D HN 0.586 nan 8.370 nan 0.000 0.485 236 F N 3.967 123.887 119.950 -0.049 0.000 2.192 236 F HA -0.227 4.300 4.527 0.000 0.000 0.301 236 F C 2.002 177.784 175.800 -0.030 0.000 1.079 236 F CA 1.686 59.665 58.000 -0.034 0.000 1.303 236 F CB 0.146 39.131 39.000 -0.026 0.000 1.024 236 F HN 0.489 nan 8.300 nan 0.000 0.494 237 A N -0.457 122.410 122.820 0.077 0.000 2.015 237 A HA -0.151 4.168 4.320 -0.001 0.000 0.219 237 A C 1.929 179.460 177.584 -0.089 0.000 1.163 237 A CA 1.826 53.870 52.037 0.012 0.000 0.646 237 A CB -0.669 18.358 19.000 0.046 0.000 0.806 237 A HN 0.422 nan 8.150 nan 0.000 0.448 238 D N -0.256 120.082 120.400 -0.105 0.000 2.149 238 D HA -0.045 4.594 4.640 -0.001 0.000 0.206 238 D C 2.194 178.398 176.300 -0.160 0.000 0.967 238 D CA 1.336 55.272 54.000 -0.108 0.000 0.848 238 D CB -0.493 40.253 40.800 -0.091 0.000 0.998 238 D HN 0.213 nan 8.370 nan 0.000 0.474 239 V N 1.635 121.408 119.914 -0.236 0.000 2.231 239 V HA -0.316 3.803 4.120 -0.001 0.000 0.248 239 V C 2.511 178.403 176.094 -0.336 0.000 1.054 239 V CA 2.129 64.251 62.300 -0.295 0.000 1.015 239 V CB -0.667 30.893 31.823 -0.438 0.000 0.638 239 V HN 0.144 nan 8.190 nan 0.000 0.444 240 K N 0.591 120.690 120.400 -0.501 0.000 2.160 240 K HA -0.227 4.092 4.320 -0.001 0.000 0.206 240 K C 2.058 178.546 176.600 -0.188 0.000 1.047 240 K CA 1.744 57.810 56.287 -0.369 0.000 0.930 240 K CB -0.467 31.832 32.500 -0.335 0.000 0.720 240 K HN 0.457 nan 8.250 nan 0.000 0.450 241 A N 0.244 122.973 122.820 -0.152 0.000 1.858 241 A HA -0.102 4.217 4.320 -0.001 0.000 0.216 241 A C 2.235 179.771 177.584 -0.079 0.000 1.190 241 A CA 1.824 53.806 52.037 -0.091 0.000 0.617 241 A CB -0.727 18.230 19.000 -0.071 0.000 0.827 241 A HN 0.145 nan 8.150 nan 0.000 0.443 242 V N 0.111 119.973 119.914 -0.086 0.000 2.229 242 V HA -0.279 3.840 4.120 -0.001 0.000 0.243 242 V C 2.645 178.697 176.094 -0.070 0.000 1.042 242 V CA 2.013 64.275 62.300 -0.064 0.000 1.000 242 V CB -0.862 30.928 31.823 -0.054 0.000 0.637 242 V HN 0.512 nan 8.190 nan 0.000 0.446 243 M N 0.288 119.829 119.600 -0.098 0.000 2.260 243 M HA -0.198 4.282 4.480 -0.001 0.000 0.261 243 M C 2.048 178.291 176.300 -0.095 0.000 1.066 243 M CA 1.352 56.590 55.300 -0.102 0.000 1.082 243 M CB -1.146 31.363 32.600 -0.151 0.000 1.388 243 M HN 0.452 nan 8.290 nan 0.000 0.419 244 N N 1.071 119.713 118.700 -0.096 0.000 2.430 244 N HA -0.127 4.612 4.740 -0.001 0.000 0.186 244 N C 0.204 175.681 175.510 -0.056 0.000 1.032 244 N CA 1.038 54.044 53.050 -0.074 0.000 0.893 244 N CB -0.071 38.376 38.487 -0.067 0.000 0.957 244 N HN 0.509 nan 8.380 nan 0.000 0.442 245 N N -1.387 117.283 118.700 -0.051 0.000 2.184 245 N HA 0.139 4.879 4.740 -0.001 0.000 0.234 245 N C 0.047 175.538 175.510 -0.032 0.000 1.282 245 N CA -0.234 52.792 53.050 -0.039 0.000 0.877 245 N CB 1.156 39.623 38.487 -0.034 0.000 1.184 245 N HN -0.034 nan 8.380 nan 0.000 0.510 246 G N -0.344 108.435 108.800 -0.034 0.000 2.353 246 G HA2 0.325 4.284 3.960 -0.001 0.000 0.239 246 G HA3 0.325 4.284 3.960 -0.001 0.000 0.239 246 G C 0.863 175.754 174.900 -0.016 0.000 1.295 246 G CA 0.025 45.113 45.100 -0.020 0.000 0.884 246 G HN 0.226 nan 8.290 nan 0.000 0.537 247 G N 1.151 109.947 108.800 -0.007 0.000 2.682 247 G HA2 0.240 4.199 3.960 -0.001 0.000 0.221 247 G HA3 0.240 4.199 3.960 -0.001 0.000 0.221 247 G C 0.328 175.238 174.900 0.018 0.000 1.386 247 G CA -0.298 44.797 45.100 -0.007 0.000 0.909 247 G HN 0.547 nan 8.290 nan 0.000 0.558 248 L N 1.280 122.525 121.223 0.037 0.000 2.305 248 L HA 0.719 5.058 4.340 -0.001 0.000 0.284 248 L C -0.465 176.438 176.870 0.056 0.000 1.013 248 L CA -0.635 54.252 54.840 0.080 0.000 0.819 248 L CB 1.624 43.763 42.059 0.134 0.000 1.227 248 L HN 0.356 nan 8.230 nan 0.000 0.417 249 A N 6.081 128.930 122.820 0.049 0.000 2.350 249 A HA 0.929 5.248 4.320 -0.001 0.000 0.318 249 A C -0.847 176.759 177.584 0.036 0.000 1.132 249 A CA -0.695 51.364 52.037 0.038 0.000 0.811 249 A CB 2.062 21.081 19.000 0.032 0.000 1.313 249 A HN 0.744 nan 8.150 nan 0.000 0.454 250 M N 1.349 120.967 119.600 0.030 0.000 2.484 250 M HA 0.420 4.899 4.480 -0.001 0.000 0.289 250 M C -0.897 175.416 176.300 0.021 0.000 1.206 250 M CA -0.209 55.104 55.300 0.021 0.000 0.892 250 M CB 2.078 34.688 32.600 0.017 0.000 1.712 250 M HN 0.674 nan 8.290 nan 0.000 0.462 251 I N 0.712 121.291 120.570 0.015 0.000 2.834 251 I HA 0.714 4.883 4.170 -0.001 0.000 0.305 251 I C 0.184 176.307 176.117 0.010 0.000 1.008 251 I CA 0.027 61.337 61.300 0.017 0.000 1.273 251 I CB 1.760 39.767 38.000 0.013 0.000 1.432 251 I HN 0.835 nan 8.210 nan 0.000 0.557 252 G N 6.134 114.941 108.800 0.013 0.000 2.739 252 G HA2 0.595 4.555 3.960 -0.001 0.000 0.292 252 G HA3 0.595 4.555 3.960 -0.001 0.000 0.292 252 G C -1.398 173.506 174.900 0.007 0.000 1.444 252 G CA -0.326 44.778 45.100 0.007 0.000 1.144 252 G HN 0.427 nan 8.290 nan 0.000 0.550 253 I N 1.257 121.827 120.570 -0.001 0.000 2.545 253 I HA 0.791 4.960 4.170 -0.001 0.000 0.292 253 I C 0.339 176.451 176.117 -0.008 0.000 1.040 253 I CA -0.809 60.488 61.300 -0.004 0.000 1.068 253 I CB 2.640 40.636 38.000 -0.007 0.000 1.251 253 I HN 0.712 nan 8.210 nan 0.000 0.424 254 G N 4.254 113.047 108.800 -0.011 0.000 2.698 254 G HA2 0.698 4.657 3.960 -0.001 0.000 0.293 254 G HA3 0.698 4.657 3.960 -0.001 0.000 0.293 254 G C -1.921 172.969 174.900 -0.018 0.000 1.437 254 G CA -0.417 44.675 45.100 -0.013 0.000 0.852 254 G HN 0.725 nan 8.290 nan 0.000 0.499 255 E N -1.131 119.059 120.200 -0.017 0.000 2.400 255 E HA 0.538 4.887 4.350 -0.001 0.000 0.285 255 E C -1.852 174.739 176.600 -0.016 0.000 1.005 255 E CA -0.893 55.495 56.400 -0.020 0.000 0.816 255 E CB 1.497 31.183 29.700 -0.022 0.000 1.220 255 E HN 0.637 nan 8.360 nan 0.000 0.426 256 S N 1.319 117.009 115.700 -0.017 0.000 2.519 256 S HA 0.198 4.667 4.470 -0.001 0.000 0.309 256 S C -0.102 174.491 174.600 -0.012 0.000 1.100 256 S CA -0.478 57.713 58.200 -0.014 0.000 1.059 256 S CB 1.623 64.814 63.200 -0.014 0.000 1.008 256 S HN 0.636 nan 8.310 nan 0.000 0.478 257 D N 3.292 123.686 120.400 -0.010 0.000 2.123 257 D HA -0.036 4.603 4.640 -0.001 0.000 0.200 257 D C 1.364 177.659 176.300 -0.008 0.000 0.976 257 D CA 1.250 55.245 54.000 -0.008 0.000 0.831 257 D CB -0.315 40.481 40.800 -0.006 0.000 0.974 257 D HN 0.680 nan 8.370 nan 0.000 0.469 258 S N 0.015 115.711 115.700 -0.008 0.000 2.822 258 S HA -0.127 4.342 4.470 -0.001 0.000 0.251 258 S C 0.890 175.486 174.600 -0.008 0.000 1.441 258 S CA 0.194 58.390 58.200 -0.007 0.000 0.983 258 S CB 0.376 63.571 63.200 -0.007 0.000 0.910 258 S HN 0.013 nan 8.310 nan 0.000 0.557 259 E N 0.332 120.527 120.200 -0.007 0.000 2.496 259 E HA 0.194 4.543 4.350 -0.001 0.000 0.200 259 E C 0.067 176.662 176.600 -0.009 0.000 1.016 259 E CA -0.094 56.302 56.400 -0.007 0.000 0.962 259 E CB 0.236 29.933 29.700 -0.006 0.000 1.071 259 E HN 0.679 nan 8.360 nan 0.000 0.457 260 K N -0.130 120.263 120.400 -0.011 0.000 2.619 260 K HA 0.250 4.569 4.320 -0.001 0.000 0.201 260 K C 0.994 177.584 176.600 -0.016 0.000 1.090 260 K CA -0.380 55.899 56.287 -0.013 0.000 1.063 260 K CB 0.474 32.967 32.500 -0.012 0.000 0.810 260 K HN -0.076 nan 8.250 nan 0.000 0.506 261 R N 1.475 121.965 120.500 -0.015 0.000 2.407 261 R HA -0.340 3.999 4.340 -0.001 0.000 0.206 261 R C 2.008 178.294 176.300 -0.023 0.000 1.053 261 R CA 2.384 58.473 56.100 -0.018 0.000 0.762 261 R CB -1.783 28.507 30.300 -0.017 0.000 0.894 261 R HN 0.264 nan 8.270 nan 0.000 0.388 262 A N 1.226 124.029 122.820 -0.028 0.000 1.916 262 A HA -0.375 3.944 4.320 -0.001 0.000 0.224 262 A C 2.281 179.843 177.584 -0.037 0.000 1.366 262 A CA 2.714 54.728 52.037 -0.038 0.000 0.692 262 A CB -0.823 18.150 19.000 -0.046 0.000 0.841 262 A HN 0.512 nan 8.150 nan 0.000 0.480 263 K N -0.563 119.818 120.400 -0.033 0.000 2.103 263 K HA -0.175 4.144 4.320 -0.001 0.000 0.207 263 K C 2.003 178.588 176.600 -0.024 0.000 1.048 263 K CA 1.933 58.202 56.287 -0.029 0.000 0.930 263 K CB -0.138 32.347 32.500 -0.025 0.000 0.716 263 K HN 0.721 nan 8.250 nan 0.000 0.444 264 E N -0.782 119.406 120.200 -0.021 0.000 2.122 264 E HA -0.063 4.286 4.350 -0.001 0.000 0.190 264 E C 1.993 178.582 176.600 -0.018 0.000 0.977 264 E CA 0.786 57.176 56.400 -0.017 0.000 0.820 264 E CB -0.027 29.665 29.700 -0.014 0.000 0.770 264 E HN 0.385 nan 8.360 nan 0.000 0.462 265 A N 1.332 124.139 122.820 -0.021 0.000 1.969 265 A HA -0.092 4.227 4.320 -0.001 0.000 0.218 265 A C 2.387 179.958 177.584 -0.022 0.000 1.169 265 A CA 0.972 52.996 52.037 -0.022 0.000 0.635 265 A CB -0.309 18.675 19.000 -0.026 0.000 0.810 265 A HN 0.104 nan 8.150 nan 0.000 0.445 266 V N 0.384 120.282 119.914 -0.027 0.000 3.235 266 V HA -0.088 4.032 4.120 -0.001 0.000 0.259 266 V C 2.398 178.479 176.094 -0.022 0.000 1.133 266 V CA 1.666 63.950 62.300 -0.028 0.000 1.128 266 V CB -0.353 31.446 31.823 -0.040 0.000 0.757 266 V HN 0.635 nan 8.190 nan 0.000 0.469 267 S N -0.507 115.181 115.700 -0.019 0.000 2.404 267 S HA 0.008 4.477 4.470 -0.001 0.000 0.223 267 S C 1.970 176.564 174.600 -0.011 0.000 1.040 267 S CA 0.653 58.844 58.200 -0.015 0.000 0.957 267 S CB -0.268 62.923 63.200 -0.014 0.000 0.826 267 S HN 0.342 nan 8.310 nan 0.000 0.491 268 M N 1.942 121.535 119.600 -0.011 0.000 2.065 268 M HA -0.140 4.339 4.480 -0.001 0.000 0.259 268 M C 2.655 178.951 176.300 -0.007 0.000 1.069 268 M CA 1.918 57.213 55.300 -0.008 0.000 1.110 268 M CB -0.974 31.620 32.600 -0.010 0.000 1.328 268 M HN 0.512 nan 8.290 nan 0.000 0.405 269 A N 0.340 123.155 122.820 -0.009 0.000 1.851 269 A HA -0.195 4.125 4.320 -0.001 0.000 0.216 269 A C 2.036 179.618 177.584 -0.004 0.000 1.195 269 A CA 1.550 53.584 52.037 -0.006 0.000 0.622 269 A CB -1.189 17.807 19.000 -0.006 0.000 0.831 269 A HN 0.513 nan 8.150 nan 0.000 0.444 270 L N -0.863 120.357 121.223 -0.006 0.000 2.351 270 L HA -0.220 4.119 4.340 -0.001 0.000 0.220 270 L C 1.757 178.625 176.870 -0.003 0.000 1.127 270 L CA 1.551 56.388 54.840 -0.005 0.000 0.786 270 L CB -0.430 41.623 42.059 -0.008 0.000 0.914 270 L HN 0.520 nan 8.230 nan 0.000 0.443 271 N N -2.000 116.699 118.700 -0.003 0.000 2.282 271 N HA 0.014 4.753 4.740 -0.001 0.000 0.185 271 N C 0.482 175.992 175.510 0.000 0.000 1.099 271 N CA -0.180 52.870 53.050 -0.001 0.000 0.878 271 N CB 0.505 38.991 38.487 -0.001 0.000 0.993 271 N HN -0.011 nan 8.380 nan 0.000 0.481 272 S N 1.785 117.484 115.700 -0.001 0.000 2.643 272 S HA -0.038 4.432 4.470 -0.001 0.000 0.310 272 S C -1.461 173.138 174.600 -0.001 0.000 1.253 272 S CA -0.849 57.350 58.200 -0.002 0.000 1.047 272 S CB 0.614 63.811 63.200 -0.005 0.000 0.767 272 S HN 0.219 nan 8.310 nan 0.000 0.498 273 P HA -0.021 nan 4.420 nan 0.000 0.234 273 P C 1.036 178.333 177.300 -0.006 0.000 1.167 273 P CA 0.264 63.365 63.100 0.002 0.000 0.763 273 P CB 0.177 31.883 31.700 0.010 0.000 0.835 274 L N -0.799 120.416 121.223 -0.013 0.000 2.240 274 L HA 0.057 4.396 4.340 -0.001 0.000 0.211 274 L C 1.952 178.815 176.870 -0.012 0.000 1.106 274 L CA 1.093 55.920 54.840 -0.022 0.000 0.793 274 L CB -1.248 40.796 42.059 -0.026 0.000 0.927 274 L HN -0.002 nan 8.230 nan 0.000 0.446 275 L N 0.200 121.421 121.223 -0.004 0.000 2.939 275 L HA 0.037 4.376 4.340 -0.001 0.000 0.239 275 L C 0.120 176.993 176.870 0.004 0.000 1.325 275 L CA -0.165 54.677 54.840 0.003 0.000 1.170 275 L CB -0.404 41.658 42.059 0.005 0.000 1.538 275 L HN 0.127 nan 8.230 nan 0.000 0.452 276 D N 0.790 121.191 120.400 0.001 0.000 2.750 276 D HA 0.074 4.713 4.640 -0.001 0.000 0.225 276 D C -0.445 175.862 176.300 0.011 0.000 1.067 276 D CA 0.459 54.462 54.000 0.004 0.000 1.223 276 D CB -0.007 40.792 40.800 -0.002 0.000 1.143 276 D HN 0.052 nan 8.370 nan 0.000 0.460 277 V N 1.411 121.334 119.914 0.014 0.000 3.225 277 V HA 0.192 4.311 4.120 -0.001 0.000 0.293 277 V C -1.620 174.484 176.094 0.016 0.000 1.405 277 V CA -1.094 61.218 62.300 0.020 0.000 1.038 277 V CB 2.294 34.133 31.823 0.026 0.000 1.123 277 V HN 0.042 nan 8.190 nan 0.000 0.447 278 D N 3.262 123.672 120.400 0.017 0.000 2.402 278 D HA 0.252 4.891 4.640 -0.001 0.000 0.235 278 D C 1.226 177.533 176.300 0.012 0.000 1.226 278 D CA 0.214 54.222 54.000 0.013 0.000 0.918 278 D CB 0.729 41.537 40.800 0.013 0.000 1.043 278 D HN 0.637 nan 8.370 nan 0.000 0.506 279 I N 0.893 121.469 120.570 0.010 0.000 3.428 279 I HA 0.009 4.178 4.170 -0.001 0.000 0.286 279 I C 1.342 177.463 176.117 0.007 0.000 1.287 279 I CA 0.337 61.643 61.300 0.010 0.000 1.396 279 I CB -0.005 38.001 38.000 0.009 0.000 1.062 279 I HN 0.147 nan 8.210 nan 0.000 0.471 280 D N 2.623 123.026 120.400 0.005 0.000 2.133 280 D HA -0.194 4.445 4.640 -0.001 0.000 0.192 280 D C 1.566 177.868 176.300 0.003 0.000 1.001 280 D CA 1.609 55.611 54.000 0.003 0.000 0.844 280 D CB -0.645 40.156 40.800 0.003 0.000 0.944 280 D HN 0.386 nan 8.370 nan 0.000 0.447 281 G N -0.340 108.462 108.800 0.004 0.000 3.444 281 G HA2 0.581 4.540 3.960 -0.001 0.000 0.315 281 G HA3 0.581 4.540 3.960 -0.001 0.000 0.315 281 G C -0.769 174.133 174.900 0.004 0.000 1.079 281 G CA -0.102 45.000 45.100 0.003 0.000 1.500 281 G HN 0.533 nan 8.290 nan 0.000 0.518 282 A N 1.674 124.497 122.820 0.005 0.000 2.449 282 A HA 0.901 5.220 4.320 -0.001 0.000 0.302 282 A C 0.105 177.693 177.584 0.006 0.000 1.048 282 A CA -0.562 51.479 52.037 0.006 0.000 0.708 282 A CB 1.623 20.628 19.000 0.010 0.000 1.274 282 A HN 0.388 nan 8.150 nan 0.000 0.410 283 T N 0.232 114.789 114.554 0.004 0.000 2.937 283 T HA 0.746 5.095 4.350 -0.001 0.000 0.283 283 T C 0.734 175.439 174.700 0.007 0.000 1.012 283 T CA 0.232 62.334 62.100 0.004 0.000 0.997 283 T CB 1.091 69.959 68.868 -0.001 0.000 1.136 283 T HN 2.322 nan 8.240 nan 0.000 0.551 284 G N -0.098 108.707 108.800 0.009 0.000 3.644 284 G HA2 0.331 4.290 3.960 -0.001 0.000 0.429 284 G HA3 0.331 4.290 3.960 -0.001 0.000 0.429 284 G C -0.276 174.636 174.900 0.021 0.000 1.588 284 G CA -0.339 44.768 45.100 0.012 0.000 1.288 284 G HN 1.449 nan 8.290 nan 0.000 0.581 285 A N 0.686 123.526 122.820 0.033 0.000 2.599 285 A HA 0.776 5.095 4.320 -0.001 0.000 0.294 285 A C -1.072 176.550 177.584 0.063 0.000 1.055 285 A CA -0.572 51.491 52.037 0.044 0.000 0.683 285 A CB 1.343 20.371 19.000 0.046 0.000 1.278 285 A HN 1.618 nan 8.150 nan 0.000 0.412 286 L N 1.689 122.955 121.223 0.072 0.000 2.381 286 L HA 0.688 5.027 4.340 -0.001 0.000 0.274 286 L C -0.698 176.247 176.870 0.125 0.000 0.988 286 L CA -0.052 54.844 54.840 0.094 0.000 0.824 286 L CB 1.808 43.909 42.059 0.071 0.000 1.263 286 L HN 0.608 nan 8.230 nan 0.000 0.410 287 I N 1.512 122.192 120.570 0.184 0.000 2.466 287 I HA 0.384 4.553 4.170 -0.001 0.000 0.289 287 I C -0.826 175.466 176.117 0.291 0.000 1.026 287 I CA -0.548 60.871 61.300 0.198 0.000 1.078 287 I CB 1.838 39.930 38.000 0.153 0.000 1.249 287 I HN 0.682 nan 8.210 nan 0.000 0.429 288 H N 5.715 124.854 119.070 0.116 0.000 2.800 288 H HA 0.535 5.090 4.556 -0.001 0.000 0.322 288 H C -1.497 173.883 175.328 0.086 0.000 0.979 288 H CA -0.672 55.446 56.048 0.117 0.000 1.277 288 H CB 2.381 32.194 29.762 0.085 0.000 1.484 288 H HN 0.520 nan 8.280 nan 0.000 0.512 289 V N 6.388 126.403 119.914 0.169 0.000 2.398 289 V HA 0.513 4.632 4.120 -0.001 0.000 0.286 289 V C -0.821 175.226 176.094 -0.078 0.000 1.026 289 V CA -0.416 61.887 62.300 0.006 0.000 0.868 289 V CB 1.182 33.027 31.823 0.036 0.000 0.982 289 V HN 0.744 nan 8.190 nan 0.000 0.443 290 M N 6.234 125.726 119.600 -0.180 0.000 2.465 290 M HA 0.930 5.409 4.480 -0.001 0.000 0.316 290 M C 0.162 176.417 176.300 -0.074 0.000 1.121 290 M CA -0.155 55.044 55.300 -0.168 0.000 0.934 290 M CB 2.256 34.683 32.600 -0.288 0.000 1.692 290 M HN 0.910 nan 8.290 nan 0.000 0.444 291 G N 1.004 109.784 108.800 -0.032 0.000 2.663 291 G HA2 0.779 4.739 3.960 -0.001 0.000 0.299 291 G HA3 0.779 4.739 3.960 -0.001 0.000 0.299 291 G C -3.421 171.476 174.900 -0.005 0.000 1.372 291 G CA -1.046 44.043 45.100 -0.018 0.000 0.781 291 G HN 0.374 nan 8.290 nan 0.000 0.491 292 P HA 0.251 nan 4.420 nan 0.000 0.279 292 P C 0.443 177.748 177.300 0.009 0.000 1.282 292 P CA -0.193 62.909 63.100 0.002 0.000 0.788 292 P CB 1.474 33.174 31.700 0.000 0.000 1.139 293 E N -0.187 120.020 120.200 0.010 0.000 2.219 293 E HA -0.225 4.124 4.350 -0.001 0.000 0.198 293 E C 0.283 176.892 176.600 0.015 0.000 0.998 293 E CA 1.496 57.904 56.400 0.014 0.000 0.818 293 E CB -0.535 29.172 29.700 0.012 0.000 0.741 293 E HN 0.497 nan 8.360 nan 0.000 0.477 294 D N 0.067 120.474 120.400 0.012 0.000 2.504 294 D HA 0.038 4.677 4.640 -0.001 0.000 0.243 294 D C -0.120 176.188 176.300 0.013 0.000 1.203 294 D CA -0.173 53.834 54.000 0.011 0.000 0.847 294 D CB -0.006 40.799 40.800 0.007 0.000 0.973 294 D HN 0.046 nan 8.370 nan 0.000 0.490 295 L N 1.366 122.600 121.223 0.019 0.000 2.349 295 L HA 0.406 4.746 4.340 -0.001 0.000 0.275 295 L C 0.082 176.972 176.870 0.032 0.000 1.115 295 L CA -0.090 54.764 54.840 0.024 0.000 0.820 295 L CB 1.243 43.321 42.059 0.031 0.000 1.135 295 L HN 0.197 nan 8.230 nan 0.000 0.445 296 T N 2.134 116.705 114.554 0.029 0.000 2.895 296 T HA 0.356 4.705 4.350 -0.001 0.000 0.283 296 T C 1.023 175.753 174.700 0.050 0.000 1.014 296 T CA -0.687 61.433 62.100 0.034 0.000 1.037 296 T CB 1.072 69.951 68.868 0.018 0.000 1.006 296 T HN 0.612 nan 8.240 nan 0.000 0.468 297 L N 1.507 122.773 121.223 0.072 0.000 2.353 297 L HA 0.041 4.380 4.340 -0.001 0.000 0.220 297 L C 2.623 179.528 176.870 0.057 0.000 1.133 297 L CA 1.243 56.154 54.840 0.118 0.000 0.798 297 L CB -0.283 41.860 42.059 0.139 0.000 0.922 297 L HN 0.730 nan 8.230 nan 0.000 0.445 298 E N -0.494 119.718 120.200 0.020 0.000 2.122 298 E HA -0.120 4.230 4.350 -0.001 0.000 0.190 298 E C 1.974 178.542 176.600 -0.054 0.000 0.977 298 E CA 0.628 57.018 56.400 -0.017 0.000 0.820 298 E CB 0.092 29.788 29.700 -0.006 0.000 0.770 298 E HN 0.578 nan 8.360 nan 0.000 0.462 299 E N 1.185 121.362 120.200 -0.039 0.000 2.110 299 E HA -0.125 4.224 4.350 -0.001 0.000 0.193 299 E C 2.073 178.613 176.600 -0.099 0.000 0.988 299 E CA 0.893 57.261 56.400 -0.054 0.000 0.804 299 E CB -0.075 29.608 29.700 -0.029 0.000 0.745 299 E HN 0.141 nan 8.360 nan 0.000 0.458 300 A N 1.511 124.268 122.820 -0.103 0.000 1.883 300 A HA -0.228 4.091 4.320 -0.001 0.000 0.217 300 A C 2.146 179.449 177.584 -0.469 0.000 1.186 300 A CA 1.668 53.579 52.037 -0.210 0.000 0.624 300 A CB -0.391 18.561 19.000 -0.081 0.000 0.822 300 A HN 0.011 nan 8.150 nan 0.000 0.444 301 R N -0.349 119.903 120.500 -0.413 0.000 2.092 301 R HA -0.054 4.285 4.340 -0.001 0.000 0.231 301 R C 2.196 178.327 176.300 -0.283 0.000 1.119 301 R CA 1.421 57.265 56.100 -0.427 0.000 0.970 301 R CB -0.347 29.823 30.300 -0.216 0.000 0.864 301 R HN 0.723 nan 8.270 nan 0.000 0.440 302 E N -0.331 119.757 120.200 -0.185 0.000 2.033 302 E HA -0.217 4.132 4.350 -0.001 0.000 0.199 302 E C 1.867 178.378 176.600 -0.148 0.000 1.011 302 E CA 1.995 58.318 56.400 -0.129 0.000 0.815 302 E CB -0.047 29.599 29.700 -0.090 0.000 0.755 302 E HN 0.099 nan 8.360 nan 0.000 0.451 303 V N 0.977 120.790 119.914 -0.168 0.000 2.231 303 V HA -0.313 3.806 4.120 -0.001 0.000 0.250 303 V C 2.545 178.524 176.094 -0.191 0.000 1.058 303 V CA 2.010 64.217 62.300 -0.155 0.000 1.022 303 V CB -0.800 30.930 31.823 -0.154 0.000 0.640 303 V HN 0.158 nan 8.190 nan 0.000 0.445 304 V N 0.311 120.027 119.914 -0.330 0.000 2.407 304 V HA -0.214 3.905 4.120 -0.001 0.000 0.248 304 V C 2.590 178.562 176.094 -0.204 0.000 1.055 304 V CA 1.980 64.071 62.300 -0.349 0.000 1.049 304 V CB -1.314 30.067 31.823 -0.735 0.000 0.662 304 V HN 0.563 nan 8.190 nan 0.000 0.455 305 A N 0.102 122.815 122.820 -0.178 0.000 1.975 305 A HA -0.101 4.219 4.320 -0.001 0.000 0.215 305 A C 2.358 179.898 177.584 -0.073 0.000 1.170 305 A CA 1.765 53.740 52.037 -0.104 0.000 0.656 305 A CB -0.796 18.150 19.000 -0.090 0.000 0.821 305 A HN 0.489 nan 8.150 nan 0.000 0.449 306 T N -0.136 114.372 114.554 -0.077 0.000 2.833 306 T HA -0.108 4.242 4.350 -0.001 0.000 0.269 306 T C 1.814 176.488 174.700 -0.044 0.000 1.054 306 T CA 1.615 63.683 62.100 -0.053 0.000 1.135 306 T CB -0.321 68.516 68.868 -0.053 0.000 0.869 306 T HN 0.169 nan 8.240 nan 0.000 0.466 307 V N 0.885 120.767 119.914 -0.054 0.000 2.273 307 V HA -0.098 4.021 4.120 -0.001 0.000 0.242 307 V C 2.698 178.776 176.094 -0.026 0.000 1.035 307 V CA 1.618 63.896 62.300 -0.036 0.000 1.013 307 V CB -0.928 30.872 31.823 -0.038 0.000 0.652 307 V HN 0.432 nan 8.190 nan 0.000 0.452 308 S N 0.879 116.559 115.700 -0.033 0.000 2.387 308 S HA -0.240 4.230 4.470 -0.001 0.000 0.230 308 S C 2.215 176.807 174.600 -0.013 0.000 1.035 308 S CA 2.062 60.252 58.200 -0.017 0.000 1.014 308 S CB -0.480 62.708 63.200 -0.019 0.000 0.836 308 S HN 0.825 nan 8.310 nan 0.000 0.466 309 S N 0.931 116.619 115.700 -0.020 0.000 2.500 309 S HA -0.010 4.459 4.470 -0.001 0.000 0.239 309 S C 1.504 176.098 174.600 -0.010 0.000 0.989 309 S CA 0.379 58.570 58.200 -0.015 0.000 0.951 309 S CB -0.281 62.907 63.200 -0.020 0.000 0.759 309 S HN 0.586 nan 8.310 nan 0.000 0.523 310 R N 0.368 120.862 120.500 -0.009 0.000 2.404 310 R HA 0.458 4.798 4.340 -0.001 0.000 0.237 310 R C 0.314 176.613 176.300 -0.001 0.000 0.907 310 R CA -0.032 56.065 56.100 -0.005 0.000 1.063 310 R CB -0.330 29.967 30.300 -0.006 0.000 1.134 310 R HN 0.423 nan 8.270 nan 0.000 0.529 311 L N 0.382 121.606 121.223 0.000 0.000 2.397 311 L HA 0.404 4.743 4.340 -0.001 0.000 0.266 311 L C 0.330 177.202 176.870 0.003 0.000 1.040 311 L CA -1.111 53.731 54.840 0.004 0.000 0.800 311 L CB 0.275 42.339 42.059 0.007 0.000 1.324 311 L HN -0.188 nan 8.230 nan 0.000 0.469 312 D N 0.769 121.172 120.400 0.004 0.000 2.515 312 D HA -0.029 4.610 4.640 -0.001 0.000 0.232 312 D C -1.559 174.743 176.300 0.004 0.000 1.157 312 D CA -0.645 53.357 54.000 0.003 0.000 0.871 312 D CB 0.769 41.571 40.800 0.002 0.000 1.200 312 D HN 0.291 nan 8.370 nan 0.000 0.466 313 P HA -0.084 nan 4.420 nan 0.000 0.231 313 P C -0.550 176.754 177.300 0.006 0.000 1.158 313 P CA 1.092 64.194 63.100 0.004 0.000 0.763 313 P CB 0.099 31.801 31.700 0.003 0.000 0.805 314 N N -0.912 117.792 118.700 0.006 0.000 2.238 314 N HA 0.257 4.997 4.740 -0.001 0.000 0.235 314 N C 0.118 175.634 175.510 0.010 0.000 1.209 314 N CA -0.364 52.691 53.050 0.008 0.000 0.879 314 N CB 0.424 38.914 38.487 0.005 0.000 1.136 314 N HN -0.002 nan 8.380 nan 0.000 0.517 315 A N 0.930 123.757 122.820 0.011 0.000 2.531 315 A HA 0.207 4.527 4.320 -0.001 0.000 0.236 315 A C 0.403 178.000 177.584 0.021 0.000 1.062 315 A CA 0.259 52.304 52.037 0.013 0.000 0.760 315 A CB 0.014 19.023 19.000 0.015 0.000 0.995 315 A HN 0.206 nan 8.150 nan 0.000 0.501 316 T N 2.840 117.405 114.554 0.018 0.000 2.728 316 T HA 0.511 4.860 4.350 -0.001 0.000 0.296 316 T C -0.078 174.645 174.700 0.038 0.000 0.940 316 T CA 0.144 62.258 62.100 0.023 0.000 1.013 316 T CB 0.124 68.996 68.868 0.006 0.000 0.912 316 T HN 0.400 nan 8.240 nan 0.000 0.484 317 I N 4.351 124.963 120.570 0.070 0.000 2.362 317 I HA 0.367 4.537 4.170 -0.001 0.000 0.289 317 I C -0.352 175.858 176.117 0.155 0.000 0.994 317 I CA -0.985 60.382 61.300 0.112 0.000 1.158 317 I CB 1.310 39.390 38.000 0.133 0.000 1.315 317 I HN 0.389 nan 8.210 nan 0.000 0.451 318 I N 6.960 127.604 120.570 0.123 0.000 2.392 318 I HA 0.424 4.593 4.170 -0.001 0.000 0.295 318 I C -0.514 175.731 176.117 0.212 0.000 0.985 318 I CA -0.371 60.979 61.300 0.083 0.000 1.221 318 I CB 1.363 39.367 38.000 0.006 0.000 1.366 318 I HN 0.675 nan 8.210 nan 0.000 0.467 319 W N 4.699 126.000 121.300 0.001 0.000 3.074 319 W HA 0.783 5.442 4.660 -0.001 0.000 0.332 319 W C -1.057 175.471 176.519 0.015 0.000 1.253 319 W CA -1.116 56.240 57.345 0.018 0.000 1.180 319 W CB 1.347 30.824 29.460 0.028 0.000 1.445 319 W HN 0.643 nan 8.180 nan 0.000 0.573 320 G N -0.169 108.845 108.800 0.357 0.000 2.687 320 G HA2 0.820 4.779 3.960 -0.001 0.000 0.291 320 G HA3 0.820 4.779 3.960 -0.001 0.000 0.291 320 G C -2.199 172.970 174.900 0.448 0.000 1.420 320 G CA -0.358 44.828 45.100 0.144 0.000 0.796 320 G HN 1.196 nan 8.290 nan 0.000 0.485 321 A N -0.024 122.988 122.820 0.321 0.000 2.456 321 A HA 0.831 5.150 4.320 -0.001 0.000 0.288 321 A C -0.271 177.455 177.584 0.236 0.000 1.042 321 A CA 0.178 52.413 52.037 0.330 0.000 0.738 321 A CB 1.222 20.420 19.000 0.331 0.000 1.266 321 A HN 1.846 nan 8.150 nan 0.000 0.407 322 T N -0.418 114.281 114.554 0.242 0.000 2.916 322 T HA 0.795 5.144 4.350 -0.001 0.000 0.292 322 T C -0.469 174.284 174.700 0.089 0.000 1.055 322 T CA -0.596 61.612 62.100 0.179 0.000 1.009 322 T CB 1.164 70.198 68.868 0.277 0.000 1.118 322 T HN 0.452 nan 8.240 nan 0.000 0.497 323 I N 1.921 122.531 120.570 0.066 0.000 2.359 323 I HA 0.392 4.561 4.170 -0.001 0.000 0.294 323 I C -0.558 175.575 176.117 0.026 0.000 0.987 323 I CA -0.496 60.826 61.300 0.036 0.000 1.225 323 I CB 1.469 39.489 38.000 0.033 0.000 1.366 323 I HN 0.692 nan 8.210 nan 0.000 0.466 324 D N 4.928 125.334 120.400 0.009 0.000 2.344 324 D HA 0.134 4.773 4.640 -0.001 0.000 0.239 324 D C 0.655 176.957 176.300 0.003 0.000 1.064 324 D CA -0.380 53.623 54.000 0.004 0.000 0.829 324 D CB 1.608 42.401 40.800 -0.011 0.000 1.129 324 D HN 0.573 nan 8.370 nan 0.000 0.506 325 E N 3.404 123.607 120.200 0.006 0.000 2.012 325 E HA -0.233 4.117 4.350 -0.001 0.000 0.211 325 E C -0.146 176.455 176.600 0.001 0.000 1.029 325 E CA 1.499 57.902 56.400 0.005 0.000 0.867 325 E CB -0.144 29.559 29.700 0.005 0.000 0.790 325 E HN 0.611 nan 8.360 nan 0.000 0.482 326 N N 0.533 119.233 118.700 0.000 0.000 2.744 326 N HA 0.184 4.923 4.740 -0.001 0.000 0.290 326 N C -0.805 174.702 175.510 -0.005 0.000 1.206 326 N CA -0.003 53.046 53.050 -0.002 0.000 1.119 326 N CB 0.503 38.989 38.487 -0.001 0.000 1.449 326 N HN 0.134 nan 8.380 nan 0.000 0.514 327 L N 0.605 121.824 121.223 -0.006 0.000 2.625 327 L HA 0.198 4.537 4.340 -0.001 0.000 0.295 327 L C 0.510 177.375 176.870 -0.008 0.000 1.368 327 L CA -0.119 54.715 54.840 -0.010 0.000 0.685 327 L CB 0.115 42.165 42.059 -0.016 0.000 1.012 327 L HN 0.091 nan 8.230 nan 0.000 0.523 328 E N 1.387 121.583 120.200 -0.006 0.000 2.840 328 E HA -0.350 3.999 4.350 -0.001 0.000 0.219 328 E C 0.884 177.482 176.600 -0.004 0.000 0.850 328 E CA 2.678 59.075 56.400 -0.004 0.000 1.211 328 E CB -0.214 29.484 29.700 -0.004 0.000 1.288 328 E HN 0.814 nan 8.360 nan 0.000 0.485 329 N N -1.198 117.499 118.700 -0.005 0.000 2.177 329 N HA 0.098 4.837 4.740 -0.001 0.000 0.218 329 N C -0.603 174.902 175.510 -0.008 0.000 1.182 329 N CA 0.145 53.192 53.050 -0.005 0.000 0.882 329 N CB 0.438 38.923 38.487 -0.004 0.000 1.052 329 N HN 0.035 nan 8.380 nan 0.000 0.519 330 T N 0.255 114.803 114.554 -0.010 0.000 2.944 330 T HA 0.612 4.961 4.350 -0.001 0.000 0.284 330 T C -0.142 174.547 174.700 -0.019 0.000 1.010 330 T CA -0.747 61.344 62.100 -0.014 0.000 1.025 330 T CB 2.078 70.937 68.868 -0.015 0.000 1.079 330 T HN 0.136 nan 8.240 nan 0.000 0.516 331 V N -0.024 119.876 119.914 -0.023 0.000 2.525 331 V HA 0.674 4.793 4.120 -0.001 0.000 0.299 331 V C -0.378 175.693 176.094 -0.039 0.000 1.034 331 V CA -1.142 61.139 62.300 -0.031 0.000 0.863 331 V CB 1.424 33.232 31.823 -0.025 0.000 0.999 331 V HN 0.827 nan 8.190 nan 0.000 0.423 332 R N 3.097 123.564 120.500 -0.056 0.000 2.528 332 R HA 0.826 5.165 4.340 -0.001 0.000 0.271 332 R C -1.230 175.030 176.300 -0.066 0.000 1.056 332 R CA -0.475 55.590 56.100 -0.058 0.000 1.117 332 R CB 1.848 32.105 30.300 -0.071 0.000 1.085 332 R HN 0.735 nan 8.270 nan 0.000 0.530 333 V N 5.033 124.920 119.914 -0.045 0.000 2.445 333 V HA 0.193 4.312 4.120 -0.001 0.000 0.283 333 V C -0.943 175.146 176.094 -0.007 0.000 1.014 333 V CA -0.815 61.468 62.300 -0.028 0.000 0.852 333 V CB 1.281 33.092 31.823 -0.020 0.000 1.021 333 V HN 0.549 nan 8.190 nan 0.000 0.435 334 L N 5.835 127.065 121.223 0.012 0.000 2.326 334 L HA 0.685 5.024 4.340 -0.001 0.000 0.278 334 L C -0.813 176.096 176.870 0.065 0.000 1.092 334 L CA 0.012 54.878 54.840 0.044 0.000 0.810 334 L CB 1.258 43.366 42.059 0.082 0.000 1.153 334 L HN 0.572 nan 8.230 nan 0.000 0.439 335 L N 5.216 126.470 121.223 0.051 0.000 2.406 335 L HA 0.530 4.869 4.340 -0.001 0.000 0.272 335 L C -1.086 175.815 176.870 0.050 0.000 0.980 335 L CA -0.177 54.693 54.840 0.051 0.000 0.831 335 L CB 2.131 44.208 42.059 0.030 0.000 1.253 335 L HN 0.372 nan 8.230 nan 0.000 0.406 336 V N 5.814 125.764 119.914 0.060 0.000 2.284 336 V HA 0.394 4.513 4.120 -0.001 0.000 0.274 336 V C -0.284 175.836 176.094 0.042 0.000 1.023 336 V CA -0.482 61.850 62.300 0.053 0.000 0.808 336 V CB 1.126 32.989 31.823 0.068 0.000 1.035 336 V HN 0.419 nan 8.190 nan 0.000 0.445 337 I N 5.050 125.640 120.570 0.033 0.000 2.325 337 I HA 0.391 4.560 4.170 -0.001 0.000 0.291 337 I C 1.025 177.157 176.117 0.025 0.000 1.019 337 I CA 0.433 61.749 61.300 0.027 0.000 1.302 337 I CB 1.671 39.684 38.000 0.022 0.000 1.401 337 I HN 0.748 nan 8.210 nan 0.000 0.485 338 T N 1.912 116.478 114.554 0.020 0.000 2.897 338 T HA 0.611 4.960 4.350 -0.001 0.000 0.278 338 T C 0.838 175.545 174.700 0.012 0.000 0.981 338 T CA -0.237 61.872 62.100 0.015 0.000 0.973 338 T CB 1.248 70.120 68.868 0.006 0.000 1.092 338 T HN 1.139 nan 8.240 nan 0.000 0.543 339 G N 0.087 108.892 108.800 0.008 0.000 2.372 339 G HA2 -0.161 3.798 3.960 -0.001 0.000 0.297 339 G HA3 -0.161 3.798 3.960 -0.001 0.000 0.297 339 G C 0.426 175.331 174.900 0.009 0.000 1.005 339 G CA 0.416 45.517 45.100 0.003 0.000 1.173 339 G HN 1.909 nan 8.290 nan 0.000 0.511 340 V N -1.851 118.076 119.914 0.021 0.000 3.427 340 V HA 0.237 4.356 4.120 -0.001 0.000 0.305 340 V C 2.065 178.181 176.094 0.037 0.000 1.412 340 V CA 1.105 63.422 62.300 0.027 0.000 1.086 340 V CB 0.710 32.554 31.823 0.035 0.000 0.964 340 V HN 0.657 nan 8.190 nan 0.000 0.439 341 Q N 2.513 122.329 119.800 0.026 0.000 2.297 341 Q HA -0.186 4.153 4.340 -0.001 0.000 0.208 341 Q C 1.786 177.772 176.000 -0.024 0.000 0.981 341 Q CA 2.430 58.239 55.803 0.010 0.000 0.876 341 Q CB -0.836 27.869 28.738 -0.055 0.000 0.921 341 Q HN 0.782 nan 8.270 nan 0.000 0.446 342 S N 0.181 115.870 115.700 -0.020 0.000 2.470 342 S HA 0.092 4.561 4.470 -0.001 0.000 0.225 342 S C 1.712 176.312 174.600 0.000 0.000 1.006 342 S CA 0.480 58.666 58.200 -0.024 0.000 0.934 342 S CB 0.031 63.217 63.200 -0.023 0.000 0.778 342 S HN 0.211 nan 8.310 nan 0.000 0.517 343 R N 0.154 120.664 120.500 0.017 0.000 2.193 343 R HA 0.381 4.720 4.340 -0.001 0.000 0.213 343 R C -0.146 176.183 176.300 0.047 0.000 1.055 343 R CA 0.362 56.478 56.100 0.027 0.000 0.995 343 R CB -0.241 30.075 30.300 0.027 0.000 0.893 343 R HN 0.335 nan 8.270 nan 0.000 0.459 344 I N -0.476 120.140 120.570 0.076 0.000 2.822 344 I HA 0.234 4.403 4.170 -0.001 0.000 0.312 344 I C -0.404 175.809 176.117 0.160 0.000 1.011 344 I CA -0.957 60.421 61.300 0.130 0.000 1.105 344 I CB 1.811 39.937 38.000 0.209 0.000 1.291 344 I HN -0.108 nan 8.210 nan 0.000 0.474 345 E N 2.617 122.931 120.200 0.191 0.000 2.191 345 E HA 0.368 4.718 4.350 -0.001 0.000 0.263 345 E C -1.496 175.300 176.600 0.327 0.000 0.881 345 E CA -0.527 55.990 56.400 0.195 0.000 0.757 345 E CB 0.831 30.594 29.700 0.105 0.000 1.147 345 E HN 0.217 nan 8.360 nan 0.000 0.414 346 F N 3.319 123.271 119.950 0.003 0.000 2.462 346 F HA 0.151 4.677 4.527 -0.002 0.000 0.354 346 F C 0.692 176.496 175.800 0.006 0.000 1.192 346 F CA -0.517 57.485 58.000 0.004 0.000 1.173 346 F CB 0.287 39.289 39.000 0.003 0.000 1.402 346 F HN 0.193 nan 8.300 nan 0.000 0.595 347 T N -1.790 112.837 114.554 0.122 0.000 2.902 347 T HA 0.283 4.632 4.350 -0.001 0.000 0.283 347 T C 0.426 175.149 174.700 0.039 0.000 1.009 347 T CA -0.972 61.173 62.100 0.074 0.000 1.051 347 T CB 1.410 70.307 68.868 0.047 0.000 0.999 347 T HN 0.400 nan 8.240 nan 0.000 0.474 348 D N 0.726 121.150 120.400 0.040 0.000 2.652 348 D HA 0.051 4.690 4.640 -0.001 0.000 0.247 348 D C 1.165 177.472 176.300 0.010 0.000 1.232 348 D CA -0.049 53.965 54.000 0.023 0.000 0.863 348 D CB -0.709 40.110 40.800 0.031 0.000 1.023 348 D HN 0.742 nan 8.370 nan 0.000 0.474 349 T N -4.944 109.612 114.554 0.003 0.000 3.192 349 T HA 0.518 4.867 4.350 -0.001 0.000 0.295 349 T C 0.679 175.372 174.700 -0.012 0.000 0.947 349 T CA 0.011 62.113 62.100 0.003 0.000 0.916 349 T CB 0.458 69.333 68.868 0.012 0.000 1.169 349 T HN 0.532 nan 8.240 nan 0.000 0.540 350 G N 1.120 109.897 108.800 -0.038 0.000 2.353 350 G HA2 0.226 4.185 3.960 -0.001 0.000 0.424 350 G HA3 0.226 4.185 3.960 -0.001 0.000 0.424 350 G C -1.691 173.156 174.900 -0.089 0.000 1.320 350 G CA -1.065 43.994 45.100 -0.068 0.000 0.995 350 G HN 0.408 nan 8.290 nan 0.000 0.580 351 L N 0.712 121.868 121.223 -0.111 0.000 2.325 351 L HA 0.425 4.765 4.340 -0.001 0.000 0.284 351 L C 0.559 177.418 176.870 -0.019 0.000 1.089 351 L CA -0.164 54.617 54.840 -0.097 0.000 0.836 351 L CB 0.850 42.837 42.059 -0.119 0.000 1.184 351 L HN 0.419 nan 8.230 nan 0.000 0.444 352 K N 3.797 124.210 120.400 0.022 0.000 2.293 352 K HA 0.304 4.623 4.320 -0.001 0.000 0.267 352 K C -0.234 176.394 176.600 0.048 0.000 1.010 352 K CA -0.642 55.665 56.287 0.034 0.000 0.875 352 K CB 0.971 33.495 32.500 0.040 0.000 1.106 352 K HN 0.357 nan 8.250 nan 0.000 0.450 353 R N 3.304 123.825 120.500 0.035 0.000 2.723 353 R HA -0.092 4.247 4.340 -0.001 0.000 0.358 353 R C -0.110 176.212 176.300 0.037 0.000 0.966 353 R CA 0.229 56.351 56.100 0.036 0.000 1.022 353 R CB -0.128 30.187 30.300 0.025 0.000 0.945 353 R HN 0.393 nan 8.270 nan 0.000 0.420 354 K N 2.475 122.903 120.400 0.045 0.000 2.579 354 K HA -0.197 4.122 4.320 -0.001 0.000 0.277 354 K C -0.320 176.294 176.600 0.025 0.000 0.985 354 K CA 1.137 57.446 56.287 0.037 0.000 1.088 354 K CB 0.370 32.890 32.500 0.033 0.000 0.836 354 K HN 0.304 nan 8.250 nan 0.000 0.487 355 K N 5.337 125.750 120.400 0.022 0.000 2.464 355 K HA 0.173 4.492 4.320 -0.001 0.000 0.252 355 K C -0.752 175.855 176.600 0.012 0.000 1.000 355 K CA -0.807 55.490 56.287 0.016 0.000 0.951 355 K CB 0.537 33.046 32.500 0.016 0.000 1.183 355 K HN 0.360 nan 8.250 nan 0.000 0.445 356 L N 0.000 121.228 121.223 0.009 0.000 2.949 356 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 356 L CA 0.000 54.843 54.840 0.005 0.000 0.813 356 L CB 0.000 42.061 42.059 0.003 0.000 0.961 356 L HN 0.000 nan 8.230 nan 0.000 0.502