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 3lyc_1_M DATA FIRST_RESID 0 DATA SEQUENCE GXXXXXXXXX XXXXXXXXXX XXXXXXXGDG NITTENIPVS EYDCLELEGG DATA SEQUENCE GXVVNYTQSD APEGLEIKTD RNIFEKYEFN VENHKLKIRP KKEFRKHTNF DATA SEQUENCE RPTEFXVTAN SRNLKKLAAA GSTHVNINSP LQAEEFEAGL AGSGIIQFHD DATA SEQUENCE TASFTNLKIE IAGSGDFVGH KVYCEELNGD XAGSNTIVLG GTVGIAEFSI DATA SEQUENCE AGSGTVRAFD CTXDELECKI AGSGDIEAFV VNKIKAEIAG SGSVKYKGDP DATA SEQUENCE QDIQKKVXGS GKIEKVE 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 0 G C 0.000 174.967 174.900 0.112 0.000 0.946 0 G CA 0.000 45.186 45.100 0.144 0.000 0.502 28 D N 0.375 120.798 120.400 0.039 0.000 2.349 28 D HA 0.241 4.881 4.640 0.000 0.000 0.224 28 D C 1.793 178.104 176.300 0.018 0.000 1.029 28 D CA 0.842 54.856 54.000 0.023 0.000 0.879 28 D CB 0.020 40.827 40.800 0.011 0.000 0.906 28 D HN 1.777 nan 8.370 nan 0.000 0.528 29 G N 0.728 109.542 108.800 0.024 0.000 2.184 29 G HA2 -0.350 3.610 3.960 0.000 0.000 0.264 29 G HA3 -0.350 3.610 3.960 0.000 0.000 0.264 29 G C 0.293 175.193 174.900 0.000 0.000 0.975 29 G CA 0.163 45.273 45.100 0.015 0.000 0.642 29 G HN 0.561 nan 8.290 nan 0.000 0.536 30 N N 0.817 119.514 118.700 -0.006 0.000 2.807 30 N HA 0.405 5.145 4.740 0.000 0.000 0.259 30 N C 0.130 175.617 175.510 -0.039 0.000 1.149 30 N CA -0.517 52.520 53.050 -0.023 0.000 1.042 30 N CB -0.273 38.200 38.487 -0.024 0.000 1.367 30 N HN 0.206 nan 8.380 nan 0.000 0.516 31 I N 1.320 121.865 120.570 -0.042 0.000 2.517 31 I HA 0.111 4.281 4.170 0.000 0.000 0.285 31 I C 1.023 177.083 176.117 -0.096 0.000 1.106 31 I CA 0.241 61.503 61.300 -0.063 0.000 1.402 31 I CB 0.818 38.789 38.000 -0.049 0.000 1.399 31 I HN 0.255 nan 8.210 nan 0.000 0.535 32 T N 4.744 119.212 114.554 -0.143 0.000 2.900 32 T HA 0.568 4.918 4.350 0.000 0.000 0.295 32 T C -0.433 174.121 174.700 -0.243 0.000 1.044 32 T CA -0.459 61.527 62.100 -0.190 0.000 0.995 32 T CB 0.853 69.580 68.868 -0.236 0.000 1.072 32 T HN 0.564 nan 8.240 nan 0.000 0.473 33 T N 4.567 118.988 114.554 -0.221 0.000 2.795 33 T HA 0.546 4.896 4.350 0.000 0.000 0.282 33 T C -0.868 173.668 174.700 -0.272 0.000 0.980 33 T CA -0.713 61.254 62.100 -0.222 0.000 1.012 33 T CB 0.916 69.695 68.868 -0.149 0.000 0.936 33 T HN 0.483 nan 8.240 nan 0.000 0.457 34 E N 2.669 122.682 120.200 -0.312 0.000 2.246 34 E HA 0.231 4.581 4.350 0.000 0.000 0.266 34 E C -0.749 175.734 176.600 -0.195 0.000 0.880 34 E CA -0.741 55.471 56.400 -0.314 0.000 0.762 34 E CB 2.063 31.421 29.700 -0.569 0.000 1.180 34 E HN 0.554 nan 8.360 nan 0.000 0.416 35 N N 3.377 121.998 118.700 -0.131 0.000 2.408 35 N HA 0.135 4.875 4.740 0.000 0.000 0.257 35 N C -0.734 174.738 175.510 -0.063 0.000 1.064 35 N CA -0.262 52.737 53.050 -0.084 0.000 0.952 35 N CB 0.386 38.840 38.487 -0.055 0.000 1.093 35 N HN 0.300 nan 8.380 nan 0.000 0.490 36 I N 5.022 125.548 120.570 -0.073 0.000 2.304 36 I HA 0.300 4.470 4.170 0.000 0.000 0.291 36 I C -2.004 174.118 176.117 0.007 0.000 1.018 36 I CA -2.533 58.738 61.300 -0.049 0.000 1.260 36 I CB 0.607 38.519 38.000 -0.146 0.000 1.390 36 I HN 0.423 nan 8.210 nan 0.000 0.475 37 P HA 0.082 nan 4.420 nan 0.000 0.263 37 P C -0.464 176.876 177.300 0.065 0.000 1.195 37 P CA 0.189 63.315 63.100 0.044 0.000 0.762 37 P CB 0.485 32.210 31.700 0.043 0.000 0.799 38 V N 0.686 120.650 119.914 0.083 0.000 2.876 38 V HA 0.809 4.929 4.120 0.000 0.000 0.312 38 V C 0.002 176.168 176.094 0.120 0.000 1.085 38 V CA -0.917 61.452 62.300 0.115 0.000 0.945 38 V CB 1.912 33.835 31.823 0.166 0.000 1.017 38 V HN 0.535 nan 8.190 nan 0.000 0.428 39 S N 1.323 117.091 115.700 0.114 0.000 2.738 39 S HA 0.539 5.009 4.470 0.000 0.000 0.284 39 S C 0.059 174.704 174.600 0.075 0.000 1.146 39 S CA -0.421 57.820 58.200 0.069 0.000 0.997 39 S CB 1.096 64.317 63.200 0.035 0.000 1.081 39 S HN 1.154 nan 8.310 nan 0.000 0.553 40 E N 0.391 120.552 120.200 -0.065 0.000 2.502 40 E HA 0.149 4.499 4.350 0.000 0.000 0.261 40 E C -1.191 175.271 176.600 -0.231 0.000 0.974 40 E CA 0.069 56.349 56.400 -0.199 0.000 0.936 40 E CB 0.047 29.565 29.700 -0.303 0.000 0.926 40 E HN 0.640 nan 8.360 nan 0.000 0.459 41 Y N 1.470 121.677 120.300 -0.155 0.000 2.552 41 Y HA 0.341 4.892 4.550 0.000 0.000 0.337 41 Y C -1.071 174.873 175.900 0.073 0.000 1.094 41 Y CA -1.157 56.915 58.100 -0.047 0.000 1.028 41 Y CB 1.178 39.652 38.460 0.023 0.000 1.321 41 Y HN 0.379 nan 8.280 nan 0.000 0.456 42 D N 0.779 121.329 120.400 0.251 0.000 2.563 42 D HA 0.209 4.849 4.640 0.000 0.000 0.237 42 D C -0.832 175.582 176.300 0.190 0.000 1.282 42 D CA -0.025 54.078 54.000 0.172 0.000 0.816 42 D CB 0.177 41.064 40.800 0.146 0.000 1.066 42 D HN 0.631 nan 8.370 nan 0.000 0.501 43 C N 0.976 120.446 119.300 0.283 0.000 2.481 43 C HA 0.748 5.208 4.460 0.000 0.000 0.324 43 C C -1.726 173.353 174.990 0.148 0.000 1.170 43 C CA -0.890 58.213 59.018 0.143 0.000 1.361 43 C CB 0.351 28.141 27.740 0.084 0.000 1.977 43 C HN 0.364 nan 8.230 nan 0.000 0.459 44 L N 5.725 126.992 121.223 0.073 0.000 2.342 44 L HA 0.649 4.989 4.340 0.000 0.000 0.276 44 L C -0.557 176.326 176.870 0.022 0.000 0.997 44 L CA 0.370 55.233 54.840 0.039 0.000 0.838 44 L CB 1.301 43.413 42.059 0.089 0.000 1.224 44 L HN 0.776 nan 8.230 nan 0.000 0.416 45 E N 5.570 125.779 120.200 0.015 0.000 2.191 45 E HA 0.617 4.967 4.350 0.000 0.000 0.263 45 E C -1.435 175.187 176.600 0.037 0.000 0.881 45 E CA -0.654 55.756 56.400 0.017 0.000 0.757 45 E CB 2.073 31.775 29.700 0.003 0.000 1.147 45 E HN 0.408 nan 8.360 nan 0.000 0.414 46 L N 1.840 123.091 121.223 0.046 0.000 2.341 46 L HA 0.557 4.897 4.340 0.000 0.000 0.267 46 L C -0.375 176.518 176.870 0.039 0.000 1.009 46 L CA -0.681 54.198 54.840 0.064 0.000 0.819 46 L CB 1.835 43.944 42.059 0.085 0.000 1.323 46 L HN 0.507 nan 8.230 nan 0.000 0.425 47 E N 0.488 120.719 120.200 0.051 0.000 2.291 47 E HA 0.706 5.056 4.350 0.000 0.000 0.276 47 E C -0.889 175.736 176.600 0.041 0.000 0.896 47 E CA -0.382 56.031 56.400 0.022 0.000 0.774 47 E CB 1.935 31.636 29.700 0.001 0.000 1.227 47 E HN 0.804 nan 8.360 nan 0.000 0.413 48 G N 1.747 110.530 108.800 -0.028 0.000 2.323 48 G HA2 0.485 4.445 3.960 0.000 0.000 0.291 48 G HA3 0.485 4.445 3.960 0.000 0.000 0.291 48 G C -1.113 173.724 174.900 -0.106 0.000 1.278 48 G CA -0.291 44.772 45.100 -0.061 0.000 0.860 48 G HN 0.627 nan 8.290 nan 0.000 0.504 49 G N -1.226 107.499 108.800 -0.125 0.000 2.566 49 G HA2 0.864 4.824 3.960 0.000 0.000 0.311 49 G HA3 0.864 4.824 3.960 0.000 0.000 0.311 49 G C 0.460 175.338 174.900 -0.037 0.000 1.322 49 G CA 0.918 45.972 45.100 -0.077 0.000 0.969 49 G HN 2.338 nan 8.290 nan 0.000 0.490 53 V N 4.391 124.444 119.914 0.232 0.000 2.409 53 V HA 0.588 4.708 4.120 0.000 0.000 0.291 53 V C -0.431 175.810 176.094 0.245 0.000 1.020 53 V CA -0.640 61.799 62.300 0.232 0.000 0.848 53 V CB 2.139 34.098 31.823 0.226 0.000 0.990 53 V HN 0.857 nan 8.190 nan 0.000 0.430 54 N N 3.950 122.785 118.700 0.225 0.000 2.564 54 N HA 0.331 5.071 4.740 0.000 0.000 0.248 54 N C -1.234 174.417 175.510 0.235 0.000 0.986 54 N CA -0.278 52.901 53.050 0.215 0.000 0.921 54 N CB 1.842 40.413 38.487 0.140 0.000 1.136 54 N HN 0.759 nan 8.380 nan 0.000 0.509 55 Y N 1.699 122.105 120.300 0.176 0.000 2.420 55 Y HA 0.557 5.107 4.550 0.000 0.000 0.334 55 Y C -0.126 175.862 175.900 0.147 0.000 1.094 55 Y CA -0.450 57.756 58.100 0.176 0.000 1.126 55 Y CB 1.283 39.874 38.460 0.218 0.000 1.217 55 Y HN 0.394 nan 8.280 nan 0.000 0.462 56 T N 2.945 116.944 114.554 -0.925 0.000 2.933 56 T HA 0.288 4.638 4.350 0.000 0.000 0.305 56 T C -1.299 172.897 174.700 -0.840 0.000 1.092 56 T CA -1.067 60.680 62.100 -0.589 0.000 1.008 56 T CB 1.660 70.380 68.868 -0.247 0.000 1.102 56 T HN 0.761 nan 8.240 nan 0.000 0.469 57 Q N 2.020 121.662 119.800 -0.263 0.000 2.303 57 Q HA 0.599 4.939 4.340 0.000 0.000 0.257 57 Q C -0.633 175.329 176.000 -0.063 0.000 0.941 57 Q CA -0.466 55.307 55.803 -0.050 0.000 0.931 57 Q CB 0.681 29.507 28.738 0.148 0.000 1.215 57 Q HN 0.956 nan 8.270 nan 0.000 0.437 58 S N 1.872 117.532 115.700 -0.066 0.000 2.618 58 S HA 0.244 4.714 4.470 0.000 0.000 0.277 58 S C -0.795 173.785 174.600 -0.033 0.000 1.138 58 S CA -0.975 57.196 58.200 -0.049 0.000 0.844 58 S CB 1.495 64.657 63.200 -0.064 0.000 1.127 58 S HN 0.630 nan 8.310 nan 0.000 0.474 59 D N 0.919 121.304 120.400 -0.025 0.000 3.057 59 D HA 0.609 5.249 4.640 0.000 0.000 0.246 59 D C -0.046 176.242 176.300 -0.020 0.000 1.238 59 D CA -0.006 53.983 54.000 -0.018 0.000 0.949 59 D CB -0.417 40.376 40.800 -0.012 0.000 1.086 59 D HN 0.844 nan 8.370 nan 0.000 0.487 60 A N 1.051 123.855 122.820 -0.026 0.000 2.527 60 A HA 0.731 5.051 4.320 0.000 0.000 0.293 60 A C -2.703 174.866 177.584 -0.024 0.000 1.117 60 A CA -1.584 50.439 52.037 -0.023 0.000 0.723 60 A CB 1.032 20.017 19.000 -0.025 0.000 1.313 60 A HN 0.102 nan 8.150 nan 0.000 0.411 61 P HA 0.198 nan 4.420 nan 0.000 0.264 61 P C -0.496 176.799 177.300 -0.008 0.000 1.183 61 P CA 0.331 63.425 63.100 -0.010 0.000 0.763 61 P CB 0.239 31.939 31.700 0.001 0.000 0.807 62 E N 0.911 121.105 120.200 -0.011 0.000 2.534 62 E HA 0.331 4.681 4.350 0.000 0.000 0.264 62 E C 0.847 177.504 176.600 0.095 0.000 0.981 62 E CA 1.185 57.597 56.400 0.021 0.000 0.948 62 E CB -0.060 29.666 29.700 0.043 0.000 0.934 62 E HN 0.570 nan 8.360 nan 0.000 0.459 63 G N 1.112 109.997 108.800 0.142 0.000 2.659 63 G HA2 0.619 4.579 3.960 0.000 0.000 0.296 63 G HA3 0.619 4.579 3.960 0.000 0.000 0.296 63 G C -1.855 173.140 174.900 0.158 0.000 1.369 63 G CA -0.613 44.557 45.100 0.116 0.000 0.937 63 G HN 0.339 nan 8.290 nan 0.000 0.485 64 L N 0.089 121.367 121.223 0.092 0.000 2.543 64 L HA 0.732 5.072 4.340 0.000 0.000 0.265 64 L C -0.992 175.872 176.870 -0.009 0.000 0.945 64 L CA -0.623 54.255 54.840 0.063 0.000 0.869 64 L CB 2.263 44.354 42.059 0.054 0.000 1.294 64 L HN 0.658 nan 8.230 nan 0.000 0.405 65 E N 4.055 124.242 120.200 -0.022 0.000 2.256 65 E HA 0.630 4.980 4.350 0.000 0.000 0.268 65 E C -1.672 174.864 176.600 -0.105 0.000 0.877 65 E CA -0.734 55.622 56.400 -0.074 0.000 0.757 65 E CB 1.785 31.453 29.700 -0.054 0.000 1.183 65 E HN 0.570 nan 8.360 nan 0.000 0.418 66 I N 3.979 124.437 120.570 -0.185 0.000 2.410 66 I HA 0.273 4.443 4.170 0.000 0.000 0.286 66 I C -0.597 175.355 176.117 -0.275 0.000 1.009 66 I CA -0.435 60.719 61.300 -0.244 0.000 1.111 66 I CB 1.633 39.450 38.000 -0.306 0.000 1.262 66 I HN 0.289 nan 8.210 nan 0.000 0.443 67 K N 4.545 124.784 120.400 -0.269 0.000 2.389 67 K HA 0.747 5.067 4.320 0.000 0.000 0.261 67 K C -0.363 176.068 176.600 -0.282 0.000 1.014 67 K CA -0.477 55.670 56.287 -0.234 0.000 0.920 67 K CB 1.935 34.350 32.500 -0.142 0.000 1.149 67 K HN 0.649 nan 8.250 nan 0.000 0.444 68 T N 0.544 114.939 114.554 -0.265 0.000 2.693 68 T HA 0.088 4.438 4.350 0.000 0.000 0.304 68 T C -1.565 173.081 174.700 -0.089 0.000 1.471 68 T CA -0.831 61.147 62.100 -0.204 0.000 0.993 68 T CB 1.051 69.650 68.868 -0.447 0.000 1.554 68 T HN 0.463 nan 8.240 nan 0.000 0.496 69 D N 1.800 122.202 120.400 0.003 0.000 2.455 69 D HA 0.105 4.745 4.640 0.000 0.000 0.241 69 D C 1.120 177.440 176.300 0.033 0.000 1.138 69 D CA -0.081 53.932 54.000 0.022 0.000 0.877 69 D CB 1.200 42.039 40.800 0.065 0.000 1.187 69 D HN 0.414 nan 8.370 nan 0.000 0.451 70 R N 3.489 123.991 120.500 0.002 0.000 2.097 70 R HA -0.230 4.110 4.340 0.000 0.000 0.236 70 R C 1.606 177.951 176.300 0.076 0.000 1.135 70 R CA 2.082 58.194 56.100 0.019 0.000 0.934 70 R CB -0.826 29.465 30.300 -0.016 0.000 0.846 70 R HN 0.587 nan 8.270 nan 0.000 0.431 71 N N 0.624 119.336 118.700 0.020 0.000 2.272 71 N HA -0.179 4.561 4.740 0.000 0.000 0.185 71 N C 1.825 177.278 175.510 -0.096 0.000 1.014 71 N CA 2.002 55.031 53.050 -0.035 0.000 0.870 71 N CB -0.477 37.979 38.487 -0.053 0.000 0.975 71 N HN 0.498 nan 8.380 nan 0.000 0.433 72 I N -0.711 119.847 120.570 -0.019 0.000 2.480 72 I HA -0.090 4.080 4.170 0.000 0.000 0.251 72 I C 1.995 178.201 176.117 0.148 0.000 1.124 72 I CA 0.471 61.751 61.300 -0.033 0.000 1.444 72 I CB -0.294 37.800 38.000 0.157 0.000 1.098 72 I HN -0.068 nan 8.210 nan 0.000 0.428 73 F N 2.550 122.534 119.950 0.056 0.000 2.161 73 F HA -0.244 4.283 4.527 0.000 0.000 0.300 73 F C 2.413 178.312 175.800 0.165 0.000 1.089 73 F CA 1.669 59.753 58.000 0.141 0.000 1.282 73 F CB -0.096 38.922 39.000 0.030 0.000 1.010 73 F HN 0.021 nan 8.300 nan 0.000 0.485 74 E N 0.479 120.720 120.200 0.068 0.000 2.268 74 E HA -0.146 4.204 4.350 0.000 0.000 0.195 74 E C 1.780 178.252 176.600 -0.214 0.000 0.995 74 E CA 0.983 57.348 56.400 -0.059 0.000 0.836 74 E CB -0.343 29.339 29.700 -0.029 0.000 0.763 74 E HN 0.538 nan 8.360 nan 0.000 0.491 75 K N -0.498 119.700 120.400 -0.336 0.000 2.404 75 K HA 0.071 4.391 4.320 0.000 0.000 0.194 75 K C 0.111 176.543 176.600 -0.280 0.000 1.023 75 K CA 0.023 55.972 56.287 -0.563 0.000 1.094 75 K CB 0.329 32.275 32.500 -0.924 0.000 0.841 75 K HN 0.021 nan 8.250 nan 0.000 0.523 76 Y N 1.628 121.762 120.300 -0.276 0.000 2.496 76 Y HA 0.132 4.682 4.550 0.000 0.000 0.331 76 Y C 0.193 175.728 175.900 -0.609 0.000 1.140 76 Y CA -1.036 56.824 58.100 -0.400 0.000 1.166 76 Y CB 1.315 39.527 38.460 -0.413 0.000 1.249 76 Y HN 0.014 nan 8.280 nan 0.000 0.479 77 E N 0.956 120.798 120.200 -0.596 0.000 2.277 77 E HA 0.544 4.894 4.350 0.000 0.000 0.266 77 E C -1.864 174.274 176.600 -0.772 0.000 0.901 77 E CA -0.787 55.308 56.400 -0.509 0.000 0.782 77 E CB 1.692 31.271 29.700 -0.203 0.000 1.228 77 E HN 0.473 nan 8.360 nan 0.000 0.424 78 F N 1.039 121.009 119.950 0.034 0.000 2.576 78 F HA 0.341 4.868 4.527 0.000 0.000 0.365 78 F C -0.537 175.270 175.800 0.012 0.000 1.506 78 F CA -0.943 57.079 58.000 0.037 0.000 1.113 78 F CB 0.413 39.436 39.000 0.038 0.000 1.293 78 F HN 0.239 nan 8.300 nan 0.000 0.540 79 N N 0.742 119.505 118.700 0.104 0.000 2.509 79 N HA 0.436 5.176 4.740 0.000 0.000 0.287 79 N C -0.468 175.071 175.510 0.049 0.000 1.121 79 N CA -0.422 52.673 53.050 0.076 0.000 0.977 79 N CB 2.297 40.812 38.487 0.046 0.000 1.167 79 N HN -0.036 nan 8.380 nan 0.000 0.476 80 V N 0.899 120.845 119.914 0.053 0.000 2.350 80 V HA 0.244 4.364 4.120 0.000 0.000 0.276 80 V C 0.316 176.451 176.094 0.068 0.000 1.028 80 V CA -0.516 61.815 62.300 0.052 0.000 0.860 80 V CB 0.798 32.664 31.823 0.072 0.000 0.990 80 V HN 0.610 nan 8.190 nan 0.000 0.453 81 E N 4.648 124.891 120.200 0.072 0.000 2.191 81 E HA 0.315 4.665 4.350 0.000 0.000 0.263 81 E C -0.278 176.387 176.600 0.108 0.000 0.881 81 E CA -0.671 55.775 56.400 0.076 0.000 0.757 81 E CB 0.719 30.448 29.700 0.048 0.000 1.147 81 E HN 0.691 nan 8.360 nan 0.000 0.414 82 N N 4.469 123.247 118.700 0.130 0.000 2.707 82 N HA -0.251 4.489 4.740 0.000 0.000 0.253 82 N C -0.544 175.124 175.510 0.263 0.000 0.998 82 N CA 1.656 54.799 53.050 0.156 0.000 0.751 82 N CB -1.447 37.083 38.487 0.072 0.000 0.920 82 N HN 0.859 nan 8.380 nan 0.000 0.539 83 H N -3.440 115.682 119.070 0.087 0.000 3.211 83 H HA -0.196 4.360 4.556 0.000 0.000 0.240 83 H C -0.359 175.063 175.328 0.156 0.000 1.148 83 H CA 1.289 57.416 56.048 0.132 0.000 1.160 83 H CB -0.895 28.927 29.762 0.100 0.000 1.232 83 H HN 0.425 nan 8.280 nan 0.000 0.321 84 K N 1.297 121.814 120.400 0.194 0.000 2.316 84 K HA 0.323 4.643 4.320 0.000 0.000 0.267 84 K C -0.286 176.344 176.600 0.051 0.000 1.025 84 K CA -0.733 55.626 56.287 0.119 0.000 0.896 84 K CB 1.832 34.375 32.500 0.073 0.000 1.124 84 K HN -0.046 nan 8.250 nan 0.000 0.451 85 L N 4.195 125.398 121.223 -0.034 0.000 2.295 85 L HA 0.172 4.512 4.340 0.000 0.000 0.288 85 L C -0.883 175.943 176.870 -0.073 0.000 1.079 85 L CA 0.198 54.937 54.840 -0.169 0.000 0.830 85 L CB -0.037 41.634 42.059 -0.646 0.000 1.200 85 L HN 0.399 nan 8.230 nan 0.000 0.438 86 K N 7.015 127.405 120.400 -0.017 0.000 2.293 86 K HA 0.498 4.818 4.320 0.000 0.000 0.267 86 K C -0.953 175.662 176.600 0.023 0.000 1.010 86 K CA -0.373 55.916 56.287 0.004 0.000 0.875 86 K CB 1.581 34.079 32.500 -0.003 0.000 1.106 86 K HN 0.561 nan 8.250 nan 0.000 0.450 87 I N 5.403 126.012 120.570 0.065 0.000 2.359 87 I HA 0.341 4.511 4.170 0.000 0.000 0.284 87 I C -0.055 176.153 176.117 0.152 0.000 1.018 87 I CA -0.531 60.839 61.300 0.118 0.000 1.173 87 I CB 0.561 38.720 38.000 0.265 0.000 1.326 87 I HN 0.626 nan 8.210 nan 0.000 0.462 88 R N 5.223 125.779 120.500 0.094 0.000 2.712 88 R HA 0.596 4.936 4.340 0.000 0.000 0.272 88 R C -3.357 172.645 176.300 -0.498 0.000 1.032 88 R CA -1.901 54.181 56.100 -0.030 0.000 0.874 88 R CB 1.086 31.344 30.300 -0.070 0.000 1.256 88 R HN 0.003 nan 8.270 nan 0.000 0.468 89 P HA 0.068 nan 4.420 nan 0.000 0.268 89 P C -0.811 176.315 177.300 -0.290 0.000 1.205 89 P CA -0.161 62.503 63.100 -0.726 0.000 0.771 89 P CB 0.484 31.978 31.700 -0.343 0.000 0.858 90 K N 2.015 122.324 120.400 -0.152 0.000 2.440 90 K HA -0.065 4.255 4.320 0.000 0.000 0.270 90 K C 1.430 178.024 176.600 -0.009 0.000 0.980 90 K CA 0.028 56.301 56.287 -0.024 0.000 0.953 90 K CB 0.244 32.818 32.500 0.123 0.000 0.925 90 K HN 0.263 nan 8.250 nan 0.000 0.497 91 K N 2.443 122.814 120.400 -0.048 0.000 2.059 91 K HA -0.229 4.091 4.320 0.000 0.000 0.212 91 K C 1.646 178.193 176.600 -0.089 0.000 1.050 91 K CA 2.111 58.359 56.287 -0.064 0.000 0.927 91 K CB 0.026 32.486 32.500 -0.066 0.000 0.714 91 K HN 0.665 nan 8.250 nan 0.000 0.447 92 E N -0.764 119.332 120.200 -0.174 0.000 2.482 92 E HA -0.139 4.212 4.350 0.000 0.000 0.196 92 E C 0.685 177.066 176.600 -0.365 0.000 1.047 92 E CA 0.773 56.985 56.400 -0.313 0.000 0.869 92 E CB -0.129 29.292 29.700 -0.465 0.000 0.836 92 E HN 0.388 nan 8.360 nan 0.000 0.520 93 F N 0.495 120.475 119.950 0.051 0.000 2.661 93 F HA 0.388 4.915 4.527 0.000 0.000 0.306 93 F C 2.045 177.921 175.800 0.126 0.000 1.094 93 F CA -0.537 57.548 58.000 0.142 0.000 1.254 93 F CB 0.356 39.383 39.000 0.044 0.000 1.040 93 F HN -0.145 nan 8.300 nan 0.000 0.562 94 R N 0.658 121.239 120.500 0.135 0.000 2.189 94 R HA -0.069 4.271 4.340 0.000 0.000 0.218 94 R C 2.468 178.757 176.300 -0.018 0.000 1.074 94 R CA 1.219 57.345 56.100 0.044 0.000 0.991 94 R CB -0.168 30.118 30.300 -0.022 0.000 0.883 94 R HN 0.268 nan 8.270 nan 0.000 0.457 95 K N 0.686 121.026 120.400 -0.101 0.000 2.288 95 K HA -0.066 4.254 4.320 0.000 0.000 0.201 95 K C 0.770 177.168 176.600 -0.336 0.000 1.048 95 K CA 1.086 57.208 56.287 -0.275 0.000 0.956 95 K CB -0.420 31.818 32.500 -0.437 0.000 0.746 95 K HN 0.372 nan 8.250 nan 0.000 0.461 96 H N 0.852 120.004 119.070 0.136 0.000 2.476 96 H HA 0.117 4.673 4.556 0.000 0.000 0.256 96 H C 0.372 175.859 175.328 0.265 0.000 1.321 96 H CA 0.429 56.594 56.048 0.194 0.000 1.056 96 H CB -0.108 29.814 29.762 0.266 0.000 1.643 96 H HN 0.443 nan 8.280 nan 0.000 0.541 97 T N -1.765 112.847 114.554 0.098 0.000 3.324 97 T HA -0.091 4.259 4.350 0.000 0.000 0.250 97 T C 0.992 175.440 174.700 -0.419 0.000 1.059 97 T CA -0.641 61.271 62.100 -0.313 0.000 0.951 97 T CB -0.527 68.161 68.868 -0.300 0.000 1.030 97 T HN 0.311 nan 8.240 nan 0.000 0.576 98 N N 1.908 120.566 118.700 -0.070 0.000 2.509 98 N HA 0.094 4.834 4.740 0.000 0.000 0.239 98 N C -0.596 174.953 175.510 0.065 0.000 1.215 98 N CA -0.802 52.235 53.050 -0.022 0.000 0.882 98 N CB -0.929 37.598 38.487 0.067 0.000 1.189 98 N HN 0.680 nan 8.380 nan 0.000 0.490 99 F N -2.336 117.654 119.950 0.068 0.000 2.403 99 F HA 0.728 5.255 4.527 0.000 0.000 0.355 99 F C 0.351 176.196 175.800 0.075 0.000 1.119 99 F CA -1.576 56.466 58.000 0.069 0.000 1.007 99 F CB 0.322 39.366 39.000 0.073 0.000 1.194 99 F HN 0.012 nan 8.300 nan 0.000 0.443 100 R N 3.188 123.790 120.500 0.171 0.000 2.202 100 R HA 0.667 5.007 4.340 0.000 0.000 0.334 100 R C -3.124 173.291 176.300 0.191 0.000 1.036 100 R CA -1.982 54.191 56.100 0.122 0.000 0.878 100 R CB -0.513 29.827 30.300 0.068 0.000 1.067 100 R HN 0.566 nan 8.270 nan 0.000 0.457 101 P HA 0.243 nan 4.420 nan 0.000 0.275 101 P C 0.370 177.764 177.300 0.156 0.000 1.228 101 P CA -0.224 63.019 63.100 0.238 0.000 0.786 101 P CB 1.403 33.301 31.700 0.330 0.000 0.927 102 T N -0.007 114.623 114.554 0.127 0.000 2.995 102 T HA -0.042 4.308 4.350 0.000 0.000 0.269 102 T C 0.381 175.131 174.700 0.084 0.000 1.091 102 T CA 1.086 63.237 62.100 0.085 0.000 1.128 102 T CB -0.161 68.743 68.868 0.061 0.000 0.891 102 T HN 0.560 nan 8.240 nan 0.000 0.492 103 E N -0.928 119.340 120.200 0.114 0.000 2.478 103 E HA 0.421 4.772 4.350 0.000 0.000 0.293 103 E C -2.063 174.642 176.600 0.175 0.000 1.011 103 E CA -0.556 55.910 56.400 0.111 0.000 0.834 103 E CB 1.121 30.850 29.700 0.048 0.000 1.226 103 E HN 0.043 nan 8.360 nan 0.000 0.419 107 T N 4.275 118.883 114.554 0.090 0.000 2.791 107 T HA 0.863 5.214 4.350 0.000 0.000 0.288 107 T C -0.072 174.689 174.700 0.103 0.000 0.999 107 T CA 0.065 62.219 62.100 0.089 0.000 0.952 107 T CB 1.642 70.533 68.868 0.038 0.000 0.938 107 T HN 1.181 nan 8.240 nan 0.000 0.444 108 A N 3.907 126.817 122.820 0.149 0.000 2.556 108 A HA 0.903 5.223 4.320 0.000 0.000 0.294 108 A C -1.075 176.559 177.584 0.084 0.000 1.091 108 A CA -1.038 51.121 52.037 0.204 0.000 0.704 108 A CB 1.488 20.708 19.000 0.366 0.000 1.300 108 A HN 0.815 nan 8.150 nan 0.000 0.406 109 N N -0.128 118.630 118.700 0.096 0.000 2.308 109 N HA 0.677 5.417 4.740 0.000 0.000 0.283 109 N C -1.103 174.403 175.510 -0.007 0.000 1.105 109 N CA 0.110 53.084 53.050 -0.126 0.000 0.840 109 N CB 2.144 40.550 38.487 -0.136 0.000 1.633 109 N HN 1.034 nan 8.380 nan 0.000 0.476 110 S N 0.580 116.238 115.700 -0.070 0.000 2.638 110 S HA 0.500 4.970 4.470 0.000 0.000 0.274 110 S C 0.389 174.958 174.600 -0.053 0.000 1.157 110 S CA -0.841 57.258 58.200 -0.169 0.000 0.826 110 S CB 2.668 65.580 63.200 -0.480 0.000 1.139 110 S HN 0.599 nan 8.310 nan 0.000 0.474 111 R N 0.373 120.828 120.500 -0.074 0.000 2.119 111 R HA 0.283 4.623 4.340 0.000 0.000 0.222 111 R C 0.094 176.418 176.300 0.040 0.000 1.088 111 R CA 0.782 56.874 56.100 -0.013 0.000 0.984 111 R CB -0.044 30.243 30.300 -0.021 0.000 0.884 111 R HN 0.554 nan 8.270 nan 0.000 0.447 112 N N -0.188 118.537 118.700 0.042 0.000 2.357 112 N HA 0.374 5.114 4.740 0.000 0.000 0.284 112 N C -1.853 173.737 175.510 0.132 0.000 1.236 112 N CA -0.605 52.506 53.050 0.101 0.000 0.774 112 N CB 2.658 41.197 38.487 0.087 0.000 1.534 112 N HN -0.157 nan 8.380 nan 0.000 0.478 113 L N 1.628 122.969 121.223 0.196 0.000 2.639 113 L HA 0.303 4.643 4.340 0.000 0.000 0.264 113 L C 0.321 177.376 176.870 0.309 0.000 0.948 113 L CA -0.309 54.654 54.840 0.206 0.000 0.912 113 L CB 1.384 43.527 42.059 0.139 0.000 1.294 113 L HN 0.672 nan 8.230 nan 0.000 0.412 114 K N 2.537 122.981 120.400 0.073 0.000 2.380 114 K HA 0.354 4.674 4.320 0.000 0.000 0.198 114 K C 0.120 176.328 176.600 -0.653 0.000 1.070 114 K CA -0.268 55.973 56.287 -0.078 0.000 1.040 114 K CB 0.898 33.385 32.500 -0.021 0.000 0.903 114 K HN 0.328 nan 8.250 nan 0.000 0.549 115 K N 1.072 121.099 120.400 -0.621 0.000 2.543 115 K HA 0.364 4.684 4.320 0.000 0.000 0.255 115 K C -2.208 174.159 176.600 -0.388 0.000 0.934 115 K CA -0.784 55.098 56.287 -0.676 0.000 0.810 115 K CB 2.082 34.389 32.500 -0.321 0.000 1.315 115 K HN 0.141 nan 8.250 nan 0.000 0.433 116 L N 3.451 124.486 121.223 -0.313 0.000 2.491 116 L HA 0.691 5.031 4.340 0.000 0.000 0.267 116 L C -1.602 175.268 176.870 0.000 0.000 0.971 116 L CA -0.333 54.488 54.840 -0.033 0.000 0.857 116 L CB 1.689 43.843 42.059 0.158 0.000 1.226 116 L HN 0.845 nan 8.230 nan 0.000 0.408 117 A N 4.058 126.877 122.820 -0.003 0.000 2.343 117 A HA 0.952 5.272 4.320 0.000 0.000 0.316 117 A C -0.923 176.675 177.584 0.023 0.000 1.104 117 A CA -0.184 51.854 52.037 0.002 0.000 0.768 117 A CB 1.721 20.706 19.000 -0.024 0.000 1.213 117 A HN 0.811 nan 8.150 nan 0.000 0.456 118 A N 1.152 123.988 122.820 0.026 0.000 2.393 118 A HA 0.879 5.199 4.320 0.000 0.000 0.306 118 A C -0.268 177.322 177.584 0.011 0.000 1.050 118 A CA 0.062 52.116 52.037 0.028 0.000 0.724 118 A CB 1.379 20.406 19.000 0.044 0.000 1.248 118 A HN 2.325 nan 8.150 nan 0.000 0.424 119 A N 1.205 124.026 122.820 0.003 0.000 2.371 119 A HA 0.952 5.272 4.320 0.000 0.000 0.311 119 A C 0.615 178.188 177.584 -0.018 0.000 1.068 119 A CA 0.349 52.381 52.037 -0.010 0.000 0.744 119 A CB 0.975 19.966 19.000 -0.016 0.000 1.239 119 A HN 2.847 nan 8.150 nan 0.000 0.435 120 G N 0.542 109.329 108.800 -0.022 0.000 2.785 120 G HA2 0.107 4.067 3.960 0.000 0.000 0.218 120 G HA3 0.107 4.067 3.960 0.000 0.000 0.218 120 G C -0.139 174.751 174.900 -0.018 0.000 1.251 120 G CA 0.013 45.094 45.100 -0.031 0.000 1.129 120 G HN 1.624 nan 8.290 nan 0.000 0.573 121 S N 1.187 116.879 115.700 -0.015 0.000 2.733 121 S HA 0.738 5.208 4.470 0.000 0.000 0.307 121 S C -0.119 174.497 174.600 0.027 0.000 1.127 121 S CA 0.397 58.602 58.200 0.008 0.000 1.097 121 S CB 1.370 64.574 63.200 0.006 0.000 1.003 121 S HN 1.566 nan 8.310 nan 0.000 0.477 122 T N 0.124 114.707 114.554 0.049 0.000 2.900 122 T HA 0.601 4.951 4.350 0.000 0.000 0.303 122 T C -1.299 173.478 174.700 0.128 0.000 1.142 122 T CA -0.746 61.403 62.100 0.082 0.000 1.007 122 T CB 1.655 70.559 68.868 0.061 0.000 1.156 122 T HN 0.556 nan 8.240 nan 0.000 0.490 123 H N 0.988 120.092 119.070 0.057 0.000 2.887 123 H HA 0.638 5.194 4.556 0.000 0.000 0.300 123 H C -1.251 174.130 175.328 0.088 0.000 1.038 123 H CA -0.526 55.560 56.048 0.062 0.000 1.352 123 H CB 0.853 30.655 29.762 0.067 0.000 1.473 123 H HN 0.617 nan 8.280 nan 0.000 0.503 124 V N 5.536 125.447 119.914 -0.005 0.000 2.370 124 V HA 0.270 4.390 4.120 0.000 0.000 0.279 124 V C -0.258 175.875 176.094 0.065 0.000 1.029 124 V CA -0.807 61.542 62.300 0.082 0.000 0.870 124 V CB 1.155 33.026 31.823 0.080 0.000 0.984 124 V HN 0.805 nan 8.190 nan 0.000 0.451 125 N N 5.028 123.859 118.700 0.219 0.000 2.407 125 N HA 0.462 5.202 4.740 0.000 0.000 0.277 125 N C -0.970 174.755 175.510 0.359 0.000 0.995 125 N CA -0.542 52.692 53.050 0.306 0.000 0.903 125 N CB 2.365 41.105 38.487 0.422 0.000 1.218 125 N HN 0.401 nan 8.380 nan 0.000 0.487 126 I N 2.614 123.407 120.570 0.372 0.000 2.287 126 I HA 0.160 4.330 4.170 0.000 0.000 0.290 126 I C 0.708 177.049 176.117 0.374 0.000 1.069 126 I CA -0.287 61.264 61.300 0.418 0.000 1.237 126 I CB 0.193 38.459 38.000 0.444 0.000 1.418 126 I HN 0.246 nan 8.210 nan 0.000 0.481 127 N N 3.767 122.642 118.700 0.292 0.000 2.314 127 N HA 0.019 4.759 4.740 0.000 0.000 0.200 127 N C 0.437 176.019 175.510 0.119 0.000 1.135 127 N CA 0.043 53.215 53.050 0.203 0.000 0.835 127 N CB 0.647 39.200 38.487 0.111 0.000 0.989 127 N HN 0.659 nan 8.380 nan 0.000 0.478 128 S N -0.979 114.789 115.700 0.113 0.000 2.685 128 S HA 0.667 5.137 4.470 0.000 0.000 0.282 128 S C -3.134 171.493 174.600 0.045 0.000 1.159 128 S CA -1.426 56.807 58.200 0.055 0.000 0.833 128 S CB 2.169 65.374 63.200 0.008 0.000 1.151 128 S HN -0.261 nan 8.310 nan 0.000 0.485 129 P HA 0.409 nan 4.420 nan 0.000 0.269 129 P C -1.236 176.034 177.300 -0.050 0.000 1.209 129 P CA -0.223 62.864 63.100 -0.023 0.000 0.776 129 P CB 0.274 31.959 31.700 -0.026 0.000 0.876 130 L N 3.256 124.393 121.223 -0.143 0.000 2.410 130 L HA 0.439 4.779 4.340 0.000 0.000 0.270 130 L C -1.123 175.570 176.870 -0.295 0.000 0.983 130 L CA -0.180 54.549 54.840 -0.185 0.000 0.822 130 L CB 1.617 43.477 42.059 -0.330 0.000 1.285 130 L HN 0.405 nan 8.230 nan 0.000 0.409 131 Q N 4.556 124.264 119.800 -0.153 0.000 2.289 131 Q HA 0.928 5.268 4.340 0.000 0.000 0.270 131 Q C -1.567 174.459 176.000 0.042 0.000 1.038 131 Q CA -1.008 54.699 55.803 -0.159 0.000 0.812 131 Q CB 2.338 31.006 28.738 -0.117 0.000 1.300 131 Q HN 0.819 nan 8.270 nan 0.000 0.427 132 A N 1.411 124.328 122.820 0.163 0.000 2.589 132 A HA 0.387 4.707 4.320 0.000 0.000 0.296 132 A C -0.010 177.763 177.584 0.315 0.000 1.062 132 A CA -0.535 51.676 52.037 0.290 0.000 0.686 132 A CB 1.881 21.145 19.000 0.440 0.000 1.282 132 A HN 0.810 nan 8.150 nan 0.000 0.404 133 E N 0.968 121.290 120.200 0.203 0.000 2.038 133 E HA -0.121 4.229 4.350 0.000 0.000 0.195 133 E C 0.571 177.284 176.600 0.188 0.000 1.000 133 E CA 2.175 58.672 56.400 0.163 0.000 0.803 133 E CB 0.152 29.913 29.700 0.101 0.000 0.750 133 E HN 0.654 nan 8.360 nan 0.000 0.448 134 E N -1.254 119.047 120.200 0.169 0.000 2.256 134 E HA 0.366 4.716 4.350 0.000 0.000 0.268 134 E C -1.708 174.959 176.600 0.111 0.000 0.877 134 E CA -0.634 55.829 56.400 0.106 0.000 0.757 134 E CB 0.873 30.597 29.700 0.040 0.000 1.183 134 E HN 0.072 nan 8.360 nan 0.000 0.418 135 F N 2.582 122.418 119.950 -0.192 0.000 2.569 135 F HA 0.349 4.876 4.527 0.000 0.000 0.312 135 F C -1.121 174.536 175.800 -0.237 0.000 1.109 135 F CA -0.588 57.248 58.000 -0.273 0.000 0.919 135 F CB 1.897 40.520 39.000 -0.628 0.000 1.211 135 F HN 0.439 nan 8.300 nan 0.000 0.446 136 E N 4.295 124.113 120.200 -0.638 0.000 2.155 136 E HA 0.672 5.023 4.350 0.000 0.000 0.264 136 E C -1.616 174.781 176.600 -0.338 0.000 0.886 136 E CA -0.843 55.346 56.400 -0.352 0.000 0.752 136 E CB 1.384 30.916 29.700 -0.280 0.000 1.133 136 E HN 0.721 nan 8.360 nan 0.000 0.414 137 A N 3.749 126.585 122.820 0.026 0.000 2.253 137 A HA 0.656 4.976 4.320 0.000 0.000 0.316 137 A C 0.028 177.644 177.584 0.053 0.000 1.327 137 A CA -0.160 51.991 52.037 0.190 0.000 0.917 137 A CB 1.059 20.292 19.000 0.388 0.000 1.162 137 A HN 0.586 nan 8.150 nan 0.000 0.535 138 G N 0.785 109.602 108.800 0.028 0.000 2.415 138 G HA2 0.585 4.545 3.960 0.000 0.000 0.327 138 G HA3 0.585 4.545 3.960 0.000 0.000 0.327 138 G C -1.462 173.451 174.900 0.021 0.000 1.182 138 G CA -0.382 44.720 45.100 0.002 0.000 0.924 138 G HN 0.713 nan 8.290 nan 0.000 0.470 139 L N 1.774 123.004 121.223 0.012 0.000 2.482 139 L HA 0.748 5.088 4.340 0.000 0.000 0.269 139 L C -0.206 176.665 176.870 0.001 0.000 0.967 139 L CA -0.544 54.304 54.840 0.013 0.000 0.851 139 L CB 1.688 43.760 42.059 0.022 0.000 1.242 139 L HN 0.784 nan 8.230 nan 0.000 0.404 140 A N 3.130 125.948 122.820 -0.002 0.000 2.331 140 A HA 0.923 5.243 4.320 0.000 0.000 0.320 140 A C 0.567 178.145 177.584 -0.009 0.000 1.138 140 A CA 0.321 52.353 52.037 -0.009 0.000 0.790 140 A CB 1.072 20.064 19.000 -0.014 0.000 1.206 140 A HN 1.641 nan 8.150 nan 0.000 0.470 141 G N 1.177 109.971 108.800 -0.011 0.000 2.669 141 G HA2 -0.029 3.931 3.960 0.000 0.000 0.250 141 G HA3 -0.029 3.931 3.960 0.000 0.000 0.250 141 G C 0.222 175.119 174.900 -0.006 0.000 1.247 141 G CA 0.130 45.223 45.100 -0.011 0.000 0.958 141 G HN 1.616 nan 8.290 nan 0.000 0.559 142 S N 0.332 116.030 115.700 -0.002 0.000 2.600 142 S HA 0.929 5.399 4.470 0.000 0.000 0.300 142 S C 0.485 175.093 174.600 0.013 0.000 1.087 142 S CA 0.845 59.048 58.200 0.006 0.000 0.965 142 S CB 1.498 64.703 63.200 0.008 0.000 1.089 142 S HN 2.540 nan 8.310 nan 0.000 0.496 143 G N 0.453 109.263 108.800 0.017 0.000 2.320 143 G HA2 0.308 4.268 3.960 0.000 0.000 0.274 143 G HA3 0.308 4.268 3.960 0.000 0.000 0.274 143 G C -1.998 172.891 174.900 -0.018 0.000 1.324 143 G CA -0.409 44.703 45.100 0.020 0.000 0.957 143 G HN 0.920 nan 8.290 nan 0.000 0.481 144 I N -0.557 119.966 120.570 -0.077 0.000 2.775 144 I HA 0.694 4.864 4.170 0.000 0.000 0.295 144 I C -1.387 174.584 176.117 -0.242 0.000 1.287 144 I CA -1.297 59.902 61.300 -0.169 0.000 1.029 144 I CB 1.813 39.672 38.000 -0.235 0.000 1.282 144 I HN 0.595 nan 8.210 nan 0.000 0.426 145 I N 6.395 126.817 120.570 -0.246 0.000 2.406 145 I HA 0.444 4.614 4.170 0.000 0.000 0.290 145 I C -0.781 174.957 176.117 -0.632 0.000 0.999 145 I CA -0.434 60.677 61.300 -0.314 0.000 1.124 145 I CB 1.895 39.798 38.000 -0.162 0.000 1.289 145 I HN 0.552 nan 8.210 nan 0.000 0.441 146 Q N 5.780 125.217 119.800 -0.606 0.000 2.285 146 Q HA 0.465 4.805 4.340 0.000 0.000 0.269 146 Q C -1.859 173.797 176.000 -0.574 0.000 1.030 146 Q CA -0.649 54.692 55.803 -0.769 0.000 0.788 146 Q CB 1.855 30.189 28.738 -0.673 0.000 1.266 146 Q HN 0.431 nan 8.270 nan 0.000 0.438 147 F N 3.759 123.417 119.950 -0.487 0.000 2.375 147 F HA 0.273 4.800 4.527 0.000 0.000 0.362 147 F C 1.034 176.697 175.800 -0.228 0.000 1.129 147 F CA -0.508 57.338 58.000 -0.256 0.000 1.154 147 F CB 0.645 39.569 39.000 -0.126 0.000 1.205 147 F HN 0.656 nan 8.300 nan 0.000 0.513 148 H N 0.214 119.391 119.070 0.179 0.000 2.547 148 H HA 0.030 4.586 4.556 0.000 0.000 0.272 148 H C 0.502 175.894 175.328 0.108 0.000 0.989 148 H CA 0.712 56.832 56.048 0.121 0.000 1.214 148 H CB 0.459 30.280 29.762 0.098 0.000 1.389 148 H HN 0.491 nan 8.280 nan 0.000 0.577 149 D N -0.073 120.444 120.400 0.195 0.000 2.846 149 D HA 0.062 4.702 4.640 0.000 0.000 0.273 149 D C -0.108 176.251 176.300 0.099 0.000 1.145 149 D CA -0.247 53.831 54.000 0.129 0.000 1.091 149 D CB 1.357 42.214 40.800 0.095 0.000 1.364 149 D HN 0.100 nan 8.370 nan 0.000 0.613 150 T N -0.905 113.694 114.554 0.076 0.000 2.930 150 T HA 0.569 4.919 4.350 0.000 0.000 0.306 150 T C -0.126 174.538 174.700 -0.059 0.000 1.045 150 T CA -0.543 61.609 62.100 0.085 0.000 1.134 150 T CB 0.811 69.748 68.868 0.114 0.000 0.961 150 T HN 0.420 nan 8.240 nan 0.000 0.545 151 A N 2.927 125.675 122.820 -0.120 0.000 2.410 151 A HA 0.629 4.949 4.320 0.000 0.000 0.289 151 A C -0.069 177.074 177.584 -0.736 0.000 1.200 151 A CA -0.868 50.877 52.037 -0.487 0.000 0.751 151 A CB 1.142 19.942 19.000 -0.334 0.000 1.161 151 A HN 0.809 nan 8.150 nan 0.000 0.459 152 S N 1.737 116.843 115.700 -0.991 0.000 2.449 152 S HA 0.884 5.354 4.470 0.000 0.000 0.310 152 S C -0.924 173.091 174.600 -0.976 0.000 1.096 152 S CA -0.225 57.566 58.200 -0.682 0.000 1.095 152 S CB 0.426 63.461 63.200 -0.275 0.000 1.007 152 S HN 0.503 nan 8.310 nan 0.000 0.474 153 F N -0.485 119.495 119.950 0.050 0.000 2.685 153 F HA 0.482 5.009 4.527 0.000 0.000 0.315 153 F C 1.266 177.098 175.800 0.055 0.000 1.126 153 F CA -1.063 56.965 58.000 0.047 0.000 0.950 153 F CB 0.970 40.004 39.000 0.057 0.000 1.360 153 F HN 0.384 nan 8.300 nan 0.000 0.469 154 T N -0.799 113.910 114.554 0.258 0.000 2.953 154 T HA 0.119 4.469 4.350 0.000 0.000 0.247 154 T C 0.040 174.825 174.700 0.142 0.000 1.029 154 T CA 0.801 62.994 62.100 0.155 0.000 1.144 154 T CB -0.102 68.829 68.868 0.106 0.000 0.870 154 T HN 0.284 nan 8.240 nan 0.000 0.446 155 N N 1.371 120.154 118.700 0.139 0.000 2.399 155 N HA 0.527 5.267 4.740 0.000 0.000 0.284 155 N C -1.749 173.767 175.510 0.011 0.000 1.025 155 N CA -0.539 52.548 53.050 0.062 0.000 0.885 155 N CB 2.136 40.637 38.487 0.023 0.000 1.339 155 N HN 0.102 nan 8.380 nan 0.000 0.487 156 L N 1.739 122.939 121.223 -0.038 0.000 2.333 156 L HA 0.603 4.943 4.340 0.000 0.000 0.280 156 L C -0.640 176.149 176.870 -0.136 0.000 1.004 156 L CA -0.596 54.149 54.840 -0.159 0.000 0.820 156 L CB 1.135 43.106 42.059 -0.146 0.000 1.247 156 L HN 0.340 nan 8.230 nan 0.000 0.416 157 K N 5.386 125.709 120.400 -0.129 0.000 2.323 157 K HA 0.671 4.991 4.320 0.000 0.000 0.259 157 K C -1.556 174.964 176.600 -0.132 0.000 0.947 157 K CA -0.270 55.939 56.287 -0.130 0.000 0.819 157 K CB 0.935 33.369 32.500 -0.110 0.000 1.109 157 K HN 0.654 nan 8.250 nan 0.000 0.429 158 I N 3.674 124.137 120.570 -0.178 0.000 2.406 158 I HA 0.342 4.512 4.170 0.000 0.000 0.290 158 I C -0.527 175.518 176.117 -0.120 0.000 0.999 158 I CA -0.632 60.548 61.300 -0.199 0.000 1.124 158 I CB 1.931 39.688 38.000 -0.404 0.000 1.289 158 I HN 0.534 nan 8.210 nan 0.000 0.441 159 E N 7.574 127.729 120.200 -0.075 0.000 2.255 159 E HA 0.558 4.908 4.350 0.000 0.000 0.256 159 E C -1.187 175.397 176.600 -0.027 0.000 0.887 159 E CA -0.465 55.906 56.400 -0.049 0.000 0.782 159 E CB 2.606 32.277 29.700 -0.048 0.000 1.214 159 E HN 0.459 nan 8.360 nan 0.000 0.417 160 I N 1.956 122.515 120.570 -0.019 0.000 2.436 160 I HA 0.578 4.748 4.170 0.000 0.000 0.289 160 I C -0.489 175.622 176.117 -0.009 0.000 1.010 160 I CA -0.904 60.391 61.300 -0.007 0.000 1.098 160 I CB 1.899 39.900 38.000 0.002 0.000 1.266 160 I HN 0.435 nan 8.210 nan 0.000 0.434 161 A N 4.805 127.620 122.820 -0.010 0.000 2.340 161 A HA 0.916 5.236 4.320 0.000 0.000 0.297 161 A C 0.244 177.822 177.584 -0.010 0.000 1.195 161 A CA 0.192 52.222 52.037 -0.012 0.000 0.769 161 A CB 0.978 19.969 19.000 -0.015 0.000 1.163 161 A HN 1.117 nan 8.150 nan 0.000 0.472 162 G N 0.872 109.666 108.800 -0.010 0.000 2.390 162 G HA2 0.070 4.030 3.960 0.000 0.000 0.202 162 G HA3 0.070 4.030 3.960 0.000 0.000 0.202 162 G C -0.110 174.785 174.900 -0.007 0.000 1.210 162 G CA -0.055 45.040 45.100 -0.009 0.000 1.271 162 G HN 1.400 nan 8.290 nan 0.000 0.543 163 S N 1.439 117.136 115.700 -0.005 0.000 2.328 163 S HA 0.670 5.140 4.470 0.000 0.000 0.204 163 S C 0.276 174.875 174.600 -0.001 0.000 1.475 163 S CA 0.254 58.452 58.200 -0.004 0.000 1.148 163 S CB 0.714 63.913 63.200 -0.002 0.000 1.077 163 S HN 1.482 nan 8.310 nan 0.000 0.479 164 G N 1.193 109.992 108.800 -0.002 0.000 2.519 164 G HA2 0.694 4.654 3.960 0.000 0.000 0.307 164 G HA3 0.694 4.654 3.960 0.000 0.000 0.307 164 G C -1.730 173.171 174.900 0.001 0.000 1.266 164 G CA -0.621 44.479 45.100 0.000 0.000 0.970 164 G HN 0.366 nan 8.290 nan 0.000 0.481 165 D N -0.198 120.197 120.400 -0.007 0.000 2.619 165 D HA 0.458 5.098 4.640 0.000 0.000 0.241 165 D C -1.477 174.821 176.300 -0.004 0.000 1.087 165 D CA -0.160 53.834 54.000 -0.010 0.000 0.851 165 D CB 2.737 43.513 40.800 -0.040 0.000 1.474 165 D HN 0.214 nan 8.370 nan 0.000 0.478 166 F N 1.721 121.584 119.950 -0.145 0.000 2.507 166 F HA 0.545 5.072 4.527 0.000 0.000 0.325 166 F C -1.373 174.290 175.800 -0.228 0.000 1.116 166 F CA -0.542 57.333 58.000 -0.208 0.000 0.930 166 F CB 1.397 40.288 39.000 -0.182 0.000 1.146 166 F HN 0.048 nan 8.300 nan 0.000 0.447 167 V N 4.732 124.065 119.914 -0.968 0.000 2.482 167 V HA 0.707 4.827 4.120 0.000 0.000 0.295 167 V C -0.254 175.296 176.094 -0.906 0.000 1.026 167 V CA -0.542 61.338 62.300 -0.700 0.000 0.856 167 V CB 1.559 33.115 31.823 -0.446 0.000 1.001 167 V HN 1.030 nan 8.190 nan 0.000 0.424 168 G N 1.802 110.278 108.800 -0.540 0.000 3.113 168 G HA2 0.399 4.359 3.960 0.000 0.000 0.301 168 G HA3 0.399 4.359 3.960 0.000 0.000 0.301 168 G C -0.147 174.682 174.900 -0.118 0.000 1.606 168 G CA -0.387 44.578 45.100 -0.224 0.000 1.060 168 G HN 0.843 nan 8.290 nan 0.000 0.540 169 H N 0.895 119.957 119.070 -0.012 0.000 2.521 169 H HA 0.085 4.641 4.556 0.000 0.000 0.286 169 H C 0.921 176.235 175.328 -0.023 0.000 1.034 169 H CA 0.926 56.975 56.048 0.003 0.000 1.278 169 H CB 0.556 30.326 29.762 0.014 0.000 1.386 169 H HN 0.137 nan 8.280 nan 0.000 0.567 170 K N 1.167 121.598 120.400 0.051 0.000 2.954 170 K HA 0.273 4.593 4.320 0.000 0.000 0.171 170 K C -1.311 175.107 176.600 -0.302 0.000 1.079 170 K CA -0.173 56.058 56.287 -0.093 0.000 0.908 170 K CB 1.510 34.073 32.500 0.105 0.000 1.142 170 K HN -0.078 nan 8.250 nan 0.000 0.613 171 V N 1.928 121.577 119.914 -0.441 0.000 2.435 171 V HA 0.446 4.566 4.120 0.000 0.000 0.290 171 V C -1.001 174.713 176.094 -0.634 0.000 1.030 171 V CA -0.724 61.401 62.300 -0.291 0.000 0.881 171 V CB 1.040 32.923 31.823 0.100 0.000 0.983 171 V HN 0.335 nan 8.190 nan 0.000 0.445 172 Y N 3.746 124.071 120.300 0.041 0.000 2.327 172 Y HA 0.667 5.217 4.550 0.000 0.000 0.325 172 Y C 0.093 176.022 175.900 0.047 0.000 0.999 172 Y CA -0.794 57.321 58.100 0.025 0.000 1.195 172 Y CB 1.861 40.303 38.460 -0.030 0.000 1.132 172 Y HN 0.862 nan 8.280 nan 0.000 0.455 173 C N -0.234 119.188 119.300 0.203 0.000 3.311 173 C HA 0.505 4.965 4.460 0.000 0.000 0.325 173 C C 0.859 175.928 174.990 0.132 0.000 1.352 173 C CA -0.847 58.287 59.018 0.193 0.000 1.308 173 C CB 1.765 29.671 27.740 0.276 0.000 1.619 173 C HN 0.906 nan 8.230 nan 0.000 0.469 174 E N 0.387 120.652 120.200 0.108 0.000 2.076 174 E HA 0.025 4.375 4.350 0.000 0.000 0.190 174 E C 0.142 176.770 176.600 0.047 0.000 0.979 174 E CA 1.033 57.476 56.400 0.071 0.000 0.807 174 E CB 0.255 29.990 29.700 0.059 0.000 0.761 174 E HN 0.749 nan 8.360 nan 0.000 0.454 175 E N 0.426 120.651 120.200 0.041 0.000 2.272 175 E HA 0.495 4.845 4.350 0.000 0.000 0.269 175 E C -1.321 175.263 176.600 -0.027 0.000 0.877 175 E CA -0.415 55.982 56.400 -0.005 0.000 0.755 175 E CB 2.716 32.407 29.700 -0.016 0.000 1.192 175 E HN -0.049 nan 8.360 nan 0.000 0.422 176 L N 2.889 124.054 121.223 -0.096 0.000 2.436 176 L HA 0.533 4.873 4.340 0.000 0.000 0.268 176 L C -1.609 175.093 176.870 -0.281 0.000 0.974 176 L CA -0.618 54.126 54.840 -0.160 0.000 0.826 176 L CB 1.704 43.672 42.059 -0.152 0.000 1.291 176 L HN 0.446 nan 8.230 nan 0.000 0.406 177 N N 3.246 121.786 118.700 -0.266 0.000 2.504 177 N HA 0.456 5.196 4.740 0.000 0.000 0.280 177 N C -0.988 174.366 175.510 -0.259 0.000 1.052 177 N CA -0.238 52.640 53.050 -0.287 0.000 0.887 177 N CB 2.197 40.577 38.487 -0.178 0.000 1.323 177 N HN 0.798 nan 8.380 nan 0.000 0.509 178 G N 1.846 110.467 108.800 -0.299 0.000 2.335 178 G HA2 0.333 4.293 3.960 0.000 0.000 0.316 178 G HA3 0.333 4.293 3.960 0.000 0.000 0.316 178 G C -0.611 174.297 174.900 0.012 0.000 1.129 178 G CA -0.252 44.806 45.100 -0.071 0.000 0.899 178 G HN 0.554 nan 8.290 nan 0.000 0.448 182 G N 0.709 109.503 108.800 -0.011 0.000 2.456 182 G HA2 0.340 4.300 3.960 0.000 0.000 0.204 182 G HA3 0.340 4.300 3.960 0.000 0.000 0.204 182 G C -0.124 174.768 174.900 -0.012 0.000 1.193 182 G CA 0.006 45.099 45.100 -0.011 0.000 1.220 182 G HN 1.838 nan 8.290 nan 0.000 0.565 183 S N 2.399 118.092 115.700 -0.012 0.000 2.667 183 S HA 0.686 5.156 4.470 0.000 0.000 0.304 183 S C -0.514 174.077 174.600 -0.015 0.000 1.135 183 S CA -0.762 57.429 58.200 -0.014 0.000 1.125 183 S CB 0.759 63.952 63.200 -0.012 0.000 0.996 183 S HN 0.623 nan 8.310 nan 0.000 0.474 184 N N 1.357 120.045 118.700 -0.020 0.000 2.262 184 N HA 0.565 5.305 4.740 0.000 0.000 0.295 184 N C -1.176 174.314 175.510 -0.033 0.000 1.161 184 N CA -0.541 52.497 53.050 -0.019 0.000 0.767 184 N CB 2.238 40.717 38.487 -0.013 0.000 1.499 184 N HN 0.298 nan 8.380 nan 0.000 0.476 185 T N 1.022 115.560 114.554 -0.027 0.000 2.886 185 T HA 0.573 4.923 4.350 0.000 0.000 0.292 185 T C -0.215 174.473 174.700 -0.019 0.000 1.012 185 T CA -0.413 61.661 62.100 -0.043 0.000 0.982 185 T CB 1.187 70.032 68.868 -0.040 0.000 1.018 185 T HN 0.267 nan 8.240 nan 0.000 0.451 186 I N 2.824 123.364 120.570 -0.049 0.000 2.410 186 I HA 0.442 4.612 4.170 0.000 0.000 0.286 186 I C -0.678 175.428 176.117 -0.018 0.000 1.009 186 I CA -1.067 60.244 61.300 0.019 0.000 1.111 186 I CB 1.890 39.882 38.000 -0.012 0.000 1.262 186 I HN 0.258 nan 8.210 nan 0.000 0.443 187 V N 7.668 127.593 119.914 0.018 0.000 2.347 187 V HA 0.465 4.585 4.120 0.000 0.000 0.280 187 V C -0.051 176.014 176.094 -0.047 0.000 1.021 187 V CA -0.380 61.877 62.300 -0.072 0.000 0.847 187 V CB 1.622 33.342 31.823 -0.171 0.000 0.990 187 V HN 0.496 nan 8.190 nan 0.000 0.444 188 L N 4.260 125.474 121.223 -0.015 0.000 2.365 188 L HA 0.917 5.257 4.340 0.000 0.000 0.273 188 L C 0.441 177.325 176.870 0.023 0.000 1.000 188 L CA -0.294 54.571 54.840 0.042 0.000 0.819 188 L CB 2.272 44.407 42.059 0.126 0.000 1.284 188 L HN 0.756 nan 8.230 nan 0.000 0.418 189 G N 0.265 109.073 108.800 0.012 0.000 2.605 189 G HA2 0.747 4.708 3.960 0.000 0.000 0.296 189 G HA3 0.747 4.708 3.960 0.000 0.000 0.296 189 G C -0.330 174.532 174.900 -0.063 0.000 1.304 189 G CA -0.038 45.084 45.100 0.037 0.000 0.941 189 G HN 0.968 nan 8.290 nan 0.000 0.475 190 G N -0.744 108.015 108.800 -0.069 0.000 2.545 190 G HA2 0.307 4.267 3.960 0.000 0.000 0.211 190 G HA3 0.307 4.267 3.960 0.000 0.000 0.211 190 G C -0.336 174.543 174.900 -0.035 0.000 1.167 190 G CA 0.205 45.167 45.100 -0.229 0.000 1.151 190 G HN 1.512 nan 8.290 nan 0.000 0.581 191 T N 0.064 114.600 114.554 -0.029 0.000 2.921 191 T HA 0.648 4.998 4.350 0.000 0.000 0.297 191 T C -0.825 173.945 174.700 0.116 0.000 1.013 191 T CA -0.131 62.050 62.100 0.135 0.000 0.990 191 T CB 2.172 71.200 68.868 0.266 0.000 1.023 191 T HN 1.231 nan 8.240 nan 0.000 0.447 192 V N 1.889 121.868 119.914 0.109 0.000 2.760 192 V HA 0.642 4.762 4.120 0.000 0.000 0.309 192 V C 1.116 177.261 176.094 0.085 0.000 1.077 192 V CA -0.580 61.777 62.300 0.094 0.000 0.910 192 V CB 2.087 33.956 31.823 0.076 0.000 1.008 192 V HN 1.011 nan 8.190 nan 0.000 0.424 193 G N 3.803 112.643 108.800 0.068 0.000 2.499 193 G HA2 0.138 4.099 3.960 0.000 0.000 0.213 193 G HA3 0.138 4.099 3.960 0.000 0.000 0.213 193 G C 0.389 175.309 174.900 0.032 0.000 1.230 193 G CA 0.457 45.588 45.100 0.053 0.000 0.813 193 G HN 0.547 nan 8.290 nan 0.000 0.542 194 I N 1.224 121.798 120.570 0.007 0.000 2.411 194 I HA 0.547 4.717 4.170 0.000 0.000 0.284 194 I C -0.446 175.626 176.117 -0.074 0.000 1.012 194 I CA -0.732 60.554 61.300 -0.023 0.000 1.119 194 I CB 2.094 40.078 38.000 -0.028 0.000 1.261 194 I HN 0.180 nan 8.210 nan 0.000 0.448 195 A N 5.803 128.564 122.820 -0.097 0.000 2.288 195 A HA 0.619 4.939 4.320 0.000 0.000 0.320 195 A C -0.492 176.887 177.584 -0.342 0.000 1.217 195 A CA -0.437 51.447 52.037 -0.256 0.000 0.840 195 A CB 1.021 19.924 19.000 -0.162 0.000 1.179 195 A HN 0.770 nan 8.150 nan 0.000 0.504 196 E N 2.428 122.316 120.200 -0.521 0.000 2.199 196 E HA 0.618 4.968 4.350 0.000 0.000 0.265 196 E C -1.942 174.326 176.600 -0.554 0.000 0.882 196 E CA -0.392 55.784 56.400 -0.374 0.000 0.759 196 E CB 0.932 30.510 29.700 -0.204 0.000 1.148 196 E HN 0.469 nan 8.360 nan 0.000 0.412 197 F N 1.935 121.860 119.950 -0.042 0.000 2.493 197 F HA 0.374 4.901 4.527 0.000 0.000 0.329 197 F C -0.137 175.638 175.800 -0.042 0.000 1.126 197 F CA -0.690 57.280 58.000 -0.049 0.000 0.937 197 F CB 2.407 41.377 39.000 -0.049 0.000 1.146 197 F HN 0.219 nan 8.300 nan 0.000 0.442 198 S N 4.451 120.228 115.700 0.129 0.000 2.474 198 S HA 0.649 5.119 4.470 0.000 0.000 0.321 198 S C -0.486 174.147 174.600 0.055 0.000 1.080 198 S CA -0.498 57.740 58.200 0.064 0.000 1.106 198 S CB 0.594 63.806 63.200 0.020 0.000 0.984 198 S HN 0.397 nan 8.310 nan 0.000 0.464 199 I N 2.867 123.459 120.570 0.037 0.000 2.362 199 I HA 0.560 4.730 4.170 0.000 0.000 0.289 199 I C -0.080 176.039 176.117 0.003 0.000 0.994 199 I CA -0.649 60.659 61.300 0.013 0.000 1.158 199 I CB 1.545 39.542 38.000 -0.005 0.000 1.315 199 I HN 0.639 nan 8.210 nan 0.000 0.451 200 A N 5.103 127.922 122.820 -0.002 0.000 2.323 200 A HA 0.845 5.165 4.320 0.000 0.000 0.305 200 A C 0.342 177.921 177.584 -0.009 0.000 1.275 200 A CA 0.234 52.268 52.037 -0.005 0.000 0.804 200 A CB 0.728 19.725 19.000 -0.006 0.000 1.152 200 A HN 1.061 nan 8.150 nan 0.000 0.487 201 G N 1.191 109.985 108.800 -0.010 0.000 2.785 201 G HA2 0.015 3.975 3.960 0.000 0.000 0.218 201 G HA3 0.015 3.975 3.960 0.000 0.000 0.218 201 G C -0.023 174.868 174.900 -0.015 0.000 1.251 201 G CA -0.060 45.033 45.100 -0.012 0.000 1.129 201 G HN 1.422 nan 8.290 nan 0.000 0.573 202 S N 0.715 116.405 115.700 -0.017 0.000 2.478 202 S HA 0.732 5.202 4.470 0.000 0.000 0.312 202 S C 0.170 174.751 174.600 -0.031 0.000 1.094 202 S CA 0.240 58.426 58.200 -0.023 0.000 1.081 202 S CB 1.487 64.674 63.200 -0.021 0.000 1.007 202 S HN 1.763 nan 8.310 nan 0.000 0.475 203 G N 1.413 110.187 108.800 -0.043 0.000 2.662 203 G HA2 0.616 4.576 3.960 0.000 0.000 0.302 203 G HA3 0.616 4.576 3.960 0.000 0.000 0.302 203 G C -1.221 173.624 174.900 -0.092 0.000 1.389 203 G CA -0.521 44.541 45.100 -0.062 0.000 0.998 203 G HN 0.521 nan 8.290 nan 0.000 0.502 204 T N 0.985 115.472 114.554 -0.112 0.000 2.881 204 T HA 0.509 4.859 4.350 0.000 0.000 0.291 204 T C -0.611 173.971 174.700 -0.196 0.000 0.990 204 T CA -0.371 61.647 62.100 -0.136 0.000 0.976 204 T CB 1.786 70.597 68.868 -0.094 0.000 0.970 204 T HN 0.402 nan 8.240 nan 0.000 0.438 205 V N 4.601 124.350 119.914 -0.276 0.000 2.409 205 V HA 0.538 4.658 4.120 0.000 0.000 0.291 205 V C -0.122 175.794 176.094 -0.295 0.000 1.020 205 V CA -0.912 61.168 62.300 -0.368 0.000 0.848 205 V CB 1.497 32.916 31.823 -0.673 0.000 0.990 205 V HN 0.647 nan 8.190 nan 0.000 0.430 206 R N 4.110 124.478 120.500 -0.219 0.000 2.335 206 R HA 0.632 4.972 4.340 0.000 0.000 0.302 206 R C 0.066 176.287 176.300 -0.133 0.000 1.147 206 R CA -0.178 55.804 56.100 -0.197 0.000 1.111 206 R CB 1.400 31.636 30.300 -0.106 0.000 1.122 206 R HN 0.769 nan 8.270 nan 0.000 0.557 207 A N 2.305 125.027 122.820 -0.163 0.000 2.674 207 A HA 0.216 4.537 4.320 0.000 0.000 0.286 207 A C 0.441 178.095 177.584 0.118 0.000 0.980 207 A CA -0.343 51.692 52.037 -0.005 0.000 1.028 207 A CB -0.096 18.922 19.000 0.030 0.000 1.199 207 A HN 0.410 nan 8.150 nan 0.000 0.499 208 F N 0.813 120.828 119.950 0.107 0.000 2.216 208 F HA -0.108 4.419 4.527 0.000 0.000 0.300 208 F C 1.237 177.129 175.800 0.153 0.000 1.085 208 F CA 1.532 59.624 58.000 0.153 0.000 1.326 208 F CB 0.081 39.152 39.000 0.119 0.000 1.027 208 F HN 0.309 nan 8.300 nan 0.000 0.497 209 D N -1.517 119.057 120.400 0.291 0.000 2.328 209 D HA 0.009 4.649 4.640 0.000 0.000 0.226 209 D C 0.156 176.523 176.300 0.111 0.000 1.066 209 D CA 0.359 54.458 54.000 0.165 0.000 0.861 209 D CB -0.286 40.607 40.800 0.156 0.000 0.912 209 D HN 0.098 nan 8.370 nan 0.000 0.521 210 C N 1.585 120.974 119.300 0.149 0.000 2.281 210 C HA 0.426 4.886 4.460 0.000 0.000 0.323 210 C C 0.804 175.897 174.990 0.172 0.000 1.270 210 C CA -0.303 58.786 59.018 0.120 0.000 1.559 210 C CB -0.481 27.331 27.740 0.120 0.000 2.239 210 C HN 0.113 nan 8.230 nan 0.000 0.488 214 E N 0.386 120.608 120.200 0.036 0.000 2.292 214 E HA 0.568 4.918 4.350 0.000 0.000 0.272 214 E C -1.402 175.209 176.600 0.019 0.000 0.881 214 E CA -0.888 55.519 56.400 0.012 0.000 0.754 214 E CB 3.143 32.842 29.700 -0.001 0.000 1.201 214 E HN -0.068 nan 8.360 nan 0.000 0.425 215 L N 2.349 123.583 121.223 0.018 0.000 2.349 215 L HA 0.456 4.796 4.340 0.000 0.000 0.278 215 L C -1.202 175.690 176.870 0.036 0.000 0.996 215 L CA -0.431 54.441 54.840 0.053 0.000 0.825 215 L CB 1.575 43.683 42.059 0.081 0.000 1.243 215 L HN 0.542 nan 8.230 nan 0.000 0.412 216 E N 4.292 124.516 120.200 0.039 0.000 2.191 216 E HA 0.588 4.938 4.350 0.000 0.000 0.263 216 E C -1.787 174.862 176.600 0.082 0.000 0.881 216 E CA -0.329 56.087 56.400 0.027 0.000 0.757 216 E CB 1.243 30.933 29.700 -0.018 0.000 1.147 216 E HN 0.722 nan 8.360 nan 0.000 0.414 217 C N 4.658 124.007 119.300 0.082 0.000 2.441 217 C HA 0.589 5.049 4.460 0.000 0.000 0.318 217 C C -0.747 174.277 174.990 0.056 0.000 1.222 217 C CA -0.956 58.126 59.018 0.106 0.000 1.474 217 C CB 0.950 28.744 27.740 0.089 0.000 2.125 217 C HN 0.713 nan 8.230 nan 0.000 0.479 218 K N 3.096 123.529 120.400 0.056 0.000 2.559 218 K HA 0.625 4.945 4.320 0.000 0.000 0.249 218 K C -1.261 175.354 176.600 0.026 0.000 0.958 218 K CA -0.106 56.199 56.287 0.029 0.000 0.901 218 K CB 1.318 33.829 32.500 0.018 0.000 1.124 218 K HN 0.612 nan 8.250 nan 0.000 0.437 219 I N 2.231 122.810 120.570 0.015 0.000 2.362 219 I HA 0.384 4.554 4.170 0.000 0.000 0.289 219 I C -0.344 175.774 176.117 0.002 0.000 0.994 219 I CA -0.743 60.561 61.300 0.006 0.000 1.158 219 I CB 1.882 39.881 38.000 -0.000 0.000 1.315 219 I HN 0.571 nan 8.210 nan 0.000 0.451 220 A N 5.091 127.910 122.820 -0.001 0.000 2.431 220 A HA 0.836 5.156 4.320 0.000 0.000 0.318 220 A C 0.315 177.895 177.584 -0.006 0.000 1.330 220 A CA 0.226 52.261 52.037 -0.003 0.000 0.804 220 A CB 0.548 19.546 19.000 -0.003 0.000 1.135 220 A HN 1.043 nan 8.150 nan 0.000 0.483 221 G N 0.748 109.544 108.800 -0.007 0.000 2.145 221 G HA2 0.124 4.084 3.960 0.000 0.000 0.203 221 G HA3 0.124 4.084 3.960 0.000 0.000 0.203 221 G C -0.191 174.702 174.900 -0.011 0.000 1.096 221 G CA 0.028 45.122 45.100 -0.009 0.000 1.282 221 G HN 1.319 nan 8.290 nan 0.000 0.474 222 S N 0.525 116.216 115.700 -0.014 0.000 2.561 222 S HA 0.724 5.194 4.470 0.000 0.000 0.303 222 S C -0.021 174.563 174.600 -0.026 0.000 1.110 222 S CA 0.163 58.352 58.200 -0.018 0.000 1.034 222 S CB 1.569 64.758 63.200 -0.017 0.000 1.010 222 S HN 1.707 nan 8.310 nan 0.000 0.482 223 G N 1.364 110.146 108.800 -0.030 0.000 2.687 223 G HA2 0.564 4.524 3.960 0.000 0.000 0.301 223 G HA3 0.564 4.524 3.960 0.000 0.000 0.301 223 G C -1.940 172.928 174.900 -0.054 0.000 1.416 223 G CA -0.444 44.628 45.100 -0.046 0.000 1.005 223 G HN 0.508 nan 8.290 nan 0.000 0.509 224 D N 2.333 122.686 120.400 -0.078 0.000 2.505 224 D HA 0.453 5.093 4.640 0.000 0.000 0.250 224 D C -0.479 175.738 176.300 -0.138 0.000 1.164 224 D CA -0.275 53.674 54.000 -0.086 0.000 0.870 224 D CB 1.202 41.959 40.800 -0.072 0.000 1.160 224 D HN 0.258 nan 8.370 nan 0.000 0.549 225 I N 2.534 123.020 120.570 -0.140 0.000 2.465 225 I HA 0.330 4.500 4.170 0.000 0.000 0.291 225 I C -0.100 175.881 176.117 -0.226 0.000 1.014 225 I CA -0.728 60.450 61.300 -0.203 0.000 1.093 225 I CB 2.149 40.047 38.000 -0.169 0.000 1.267 225 I HN 0.158 nan 8.210 nan 0.000 0.431 226 E N 4.947 124.920 120.200 -0.377 0.000 2.234 226 E HA 0.807 5.157 4.350 0.000 0.000 0.266 226 E C -1.159 175.120 176.600 -0.534 0.000 0.877 226 E CA -0.741 55.243 56.400 -0.693 0.000 0.758 226 E CB 2.801 31.679 29.700 -1.370 0.000 1.170 226 E HN 0.710 nan 8.360 nan 0.000 0.415 227 A N 2.443 125.136 122.820 -0.211 0.000 2.605 227 A HA 0.498 4.818 4.320 0.000 0.000 0.294 227 A C -1.952 175.868 177.584 0.393 0.000 1.062 227 A CA -0.739 51.368 52.037 0.118 0.000 0.682 227 A CB 0.874 19.939 19.000 0.109 0.000 1.278 227 A HN 0.562 nan 8.150 nan 0.000 0.410 228 F N 2.478 122.599 119.950 0.285 0.000 2.390 228 F HA 0.579 5.106 4.527 0.000 0.000 0.361 228 F C -0.460 175.448 175.800 0.181 0.000 1.124 228 F CA -0.248 57.909 58.000 0.261 0.000 1.149 228 F CB 1.014 40.141 39.000 0.212 0.000 1.160 228 F HN 0.340 nan 8.300 nan 0.000 0.501 229 V N 7.558 127.458 119.914 -0.023 0.000 2.459 229 V HA 0.216 4.336 4.120 0.000 0.000 0.295 229 V C 0.474 176.525 176.094 -0.072 0.000 1.029 229 V CA -0.547 61.757 62.300 0.007 0.000 0.874 229 V CB 1.324 33.102 31.823 -0.076 0.000 0.985 229 V HN 0.729 nan 8.190 nan 0.000 0.438 230 V N 2.985 122.940 119.914 0.068 0.000 2.500 230 V HA 0.012 4.132 4.120 0.000 0.000 0.243 230 V C 1.414 177.514 176.094 0.011 0.000 1.039 230 V CA 1.387 63.736 62.300 0.081 0.000 1.053 230 V CB -0.219 31.698 31.823 0.157 0.000 0.695 230 V HN 0.914 nan 8.190 nan 0.000 0.463 231 N N -0.803 117.895 118.700 -0.004 0.000 2.594 231 N HA 0.188 4.928 4.740 0.000 0.000 0.237 231 N C 0.472 175.951 175.510 -0.051 0.000 1.057 231 N CA 0.221 53.260 53.050 -0.019 0.000 0.883 231 N CB 1.206 39.695 38.487 0.004 0.000 1.538 231 N HN 0.330 nan 8.380 nan 0.000 0.451 232 K N 0.565 120.932 120.400 -0.055 0.000 2.498 232 K HA 0.543 4.863 4.320 0.000 0.000 0.254 232 K C -1.727 174.824 176.600 -0.081 0.000 0.933 232 K CA -0.361 55.886 56.287 -0.067 0.000 0.806 232 K CB 1.873 34.351 32.500 -0.037 0.000 1.301 232 K HN -0.118 nan 8.250 nan 0.000 0.432 233 I N 3.350 123.859 120.570 -0.103 0.000 2.499 233 I HA 0.335 4.505 4.170 0.000 0.000 0.288 233 I C -1.007 175.077 176.117 -0.054 0.000 1.048 233 I CA -0.789 60.457 61.300 -0.089 0.000 1.062 233 I CB 2.155 40.058 38.000 -0.163 0.000 1.238 233 I HN 0.488 nan 8.210 nan 0.000 0.426 234 K N 5.260 125.646 120.400 -0.024 0.000 2.397 234 K HA 0.866 5.186 4.320 0.000 0.000 0.253 234 K C -1.501 175.102 176.600 0.004 0.000 0.932 234 K CA -0.447 55.833 56.287 -0.012 0.000 0.795 234 K CB 2.168 34.661 32.500 -0.011 0.000 1.159 234 K HN 0.715 nan 8.250 nan 0.000 0.424 235 A N 4.027 126.850 122.820 0.005 0.000 2.381 235 A HA 0.427 4.747 4.320 0.000 0.000 0.299 235 A C -1.427 176.163 177.584 0.010 0.000 1.049 235 A CA -0.741 51.305 52.037 0.014 0.000 0.715 235 A CB 1.148 20.159 19.000 0.018 0.000 1.222 235 A HN 0.785 nan 8.150 nan 0.000 0.428 236 E N 1.875 122.082 120.200 0.012 0.000 2.176 236 E HA 0.595 4.945 4.350 0.000 0.000 0.267 236 E C -1.279 175.326 176.600 0.008 0.000 0.893 236 E CA -0.363 56.041 56.400 0.008 0.000 0.761 236 E CB 2.139 31.842 29.700 0.005 0.000 1.133 236 E HN 0.601 nan 8.360 nan 0.000 0.409 237 I N 1.871 122.445 120.570 0.006 0.000 2.478 237 I HA 0.440 4.610 4.170 0.000 0.000 0.287 237 I C -0.677 175.441 176.117 0.002 0.000 1.042 237 I CA -0.824 60.478 61.300 0.004 0.000 1.067 237 I CB 1.965 39.968 38.000 0.004 0.000 1.233 237 I HN 0.466 nan 8.210 nan 0.000 0.431 238 A N 4.930 127.750 122.820 0.000 0.000 2.328 238 A HA 0.883 5.204 4.320 0.000 0.000 0.318 238 A C 0.378 177.960 177.584 -0.002 0.000 1.347 238 A CA 0.261 52.297 52.037 -0.001 0.000 0.842 238 A CB 0.568 19.567 19.000 -0.002 0.000 1.148 238 A HN 1.122 nan 8.150 nan 0.000 0.499 239 G N 1.039 109.837 108.800 -0.002 0.000 2.637 239 G HA2 0.087 4.047 3.960 0.000 0.000 0.211 239 G HA3 0.087 4.047 3.960 0.000 0.000 0.211 239 G C -0.126 174.772 174.900 -0.003 0.000 1.213 239 G CA -0.031 45.066 45.100 -0.004 0.000 1.207 239 G HN 1.369 nan 8.290 nan 0.000 0.559 240 S N 0.348 116.045 115.700 -0.005 0.000 2.502 240 S HA 0.775 5.245 4.470 0.000 0.000 0.304 240 S C 0.019 174.615 174.600 -0.008 0.000 1.097 240 S CA 0.194 58.391 58.200 -0.006 0.000 1.045 240 S CB 1.628 64.824 63.200 -0.007 0.000 1.019 240 S HN 1.887 nan 8.310 nan 0.000 0.481 241 G N 0.708 109.505 108.800 -0.006 0.000 2.753 241 G HA2 0.553 4.513 3.960 0.000 0.000 0.295 241 G HA3 0.553 4.513 3.960 0.000 0.000 0.295 241 G C -1.440 173.457 174.900 -0.004 0.000 1.437 241 G CA -0.448 44.647 45.100 -0.008 0.000 1.094 241 G HN 0.573 nan 8.290 nan 0.000 0.540 242 S N 0.710 116.403 115.700 -0.011 0.000 2.605 242 S HA 0.611 5.081 4.470 0.000 0.000 0.308 242 S C -0.708 173.888 174.600 -0.006 0.000 1.113 242 S CA -0.486 57.712 58.200 -0.003 0.000 1.049 242 S CB 1.400 64.596 63.200 -0.008 0.000 1.001 242 S HN 0.673 nan 8.310 nan 0.000 0.480 243 V N 6.546 126.474 119.914 0.023 0.000 2.304 243 V HA 0.436 4.556 4.120 0.000 0.000 0.278 243 V C -0.295 175.860 176.094 0.101 0.000 1.018 243 V CA -0.652 61.675 62.300 0.044 0.000 0.814 243 V CB 1.104 32.964 31.823 0.062 0.000 1.021 243 V HN 0.778 nan 8.190 nan 0.000 0.440 244 K N 4.913 125.354 120.400 0.069 0.000 2.159 244 K HA 0.698 5.018 4.320 0.000 0.000 0.266 244 K C -1.026 175.710 176.600 0.227 0.000 0.975 244 K CA -0.573 55.780 56.287 0.111 0.000 0.865 244 K CB 1.769 34.336 32.500 0.112 0.000 1.087 244 K HN 0.713 nan 8.250 nan 0.000 0.446 245 Y N -0.770 119.633 120.300 0.172 0.000 2.588 245 Y HA 0.570 5.120 4.550 0.000 0.000 0.343 245 Y C -1.074 174.906 175.900 0.132 0.000 1.065 245 Y CA -1.308 56.899 58.100 0.178 0.000 1.038 245 Y CB 1.346 39.829 38.460 0.039 0.000 1.297 245 Y HN 0.281 nan 8.280 nan 0.000 0.467 246 K N 1.552 122.086 120.400 0.223 0.000 2.306 246 K HA 0.780 5.101 4.320 0.000 0.000 0.236 246 K C -0.259 176.086 176.600 -0.425 0.000 1.013 246 K CA -0.619 55.624 56.287 -0.073 0.000 0.857 246 K CB 1.933 34.437 32.500 0.007 0.000 1.214 246 K HN 1.260 nan 8.250 nan 0.000 0.449 247 G N 0.800 109.253 108.800 -0.577 0.000 2.660 247 G HA2 -0.159 3.801 3.960 0.000 0.000 0.247 247 G HA3 -0.159 3.801 3.960 0.000 0.000 0.247 247 G C -1.459 173.354 174.900 -0.145 0.000 1.328 247 G CA -0.728 43.951 45.100 -0.702 0.000 0.884 247 G HN 0.621 nan 8.290 nan 0.000 0.531 248 D N 1.887 122.222 120.400 -0.109 0.000 2.502 248 D HA 0.365 5.006 4.640 0.000 0.000 0.301 248 D C -2.415 173.848 176.300 -0.061 0.000 1.202 248 D CA -0.779 53.212 54.000 -0.014 0.000 0.878 248 D CB 1.457 42.264 40.800 0.011 0.000 1.062 248 D HN 0.294 nan 8.370 nan 0.000 0.499 249 P HA 0.029 nan 4.420 nan 0.000 0.267 249 P C 0.583 177.815 177.300 -0.113 0.000 1.205 249 P CA -0.077 62.914 63.100 -0.181 0.000 0.765 249 P CB 1.374 32.850 31.700 -0.373 0.000 0.828 250 Q N 0.784 120.541 119.800 -0.071 0.000 2.360 250 Q HA 0.081 4.421 4.340 0.000 0.000 0.202 250 Q C 0.051 176.025 176.000 -0.044 0.000 0.915 250 Q CA 0.906 56.685 55.803 -0.041 0.000 0.943 250 Q CB 0.455 29.181 28.738 -0.021 0.000 1.064 250 Q HN 0.555 nan 8.270 nan 0.000 0.511 251 D N 0.198 120.560 120.400 -0.064 0.000 2.616 251 D HA 0.325 4.965 4.640 0.000 0.000 0.238 251 D C -1.174 175.080 176.300 -0.077 0.000 1.354 251 D CA -0.279 53.688 54.000 -0.054 0.000 0.970 251 D CB 0.983 41.759 40.800 -0.039 0.000 1.369 251 D HN -0.037 nan 8.370 nan 0.000 0.585 252 I N 2.986 123.517 120.570 -0.066 0.000 2.447 252 I HA 0.307 4.477 4.170 0.000 0.000 0.287 252 I C -0.393 175.703 176.117 -0.034 0.000 1.023 252 I CA -0.530 60.728 61.300 -0.070 0.000 1.083 252 I CB 1.991 39.942 38.000 -0.081 0.000 1.245 252 I HN 0.166 nan 8.210 nan 0.000 0.434 253 Q N 6.276 126.059 119.800 -0.028 0.000 2.379 253 Q HA 0.633 4.973 4.340 0.000 0.000 0.278 253 Q C -1.347 174.648 176.000 -0.007 0.000 1.068 253 Q CA -1.168 54.627 55.803 -0.014 0.000 0.816 253 Q CB 3.721 32.451 28.738 -0.013 0.000 1.387 253 Q HN 0.621 nan 8.270 nan 0.000 0.413 254 K N 0.051 120.451 120.400 -0.001 0.000 2.556 254 K HA 0.636 4.956 4.320 0.000 0.000 0.274 254 K C -1.567 175.035 176.600 0.003 0.000 0.966 254 K CA -1.088 55.201 56.287 0.003 0.000 0.865 254 K CB 2.172 34.678 32.500 0.009 0.000 1.444 254 K HN 0.323 nan 8.250 nan 0.000 0.433 255 K N 1.779 122.181 120.400 0.004 0.000 2.463 255 K HA 0.501 4.821 4.320 0.000 0.000 0.255 255 K C -1.132 175.470 176.600 0.004 0.000 0.942 255 K CA -0.908 55.381 56.287 0.003 0.000 0.814 255 K CB 2.321 34.822 32.500 0.001 0.000 1.122 255 K HN 0.400 nan 8.250 nan 0.000 0.425 259 S N -0.011 115.689 115.700 0.001 0.000 2.672 259 S HA 0.742 5.212 4.470 0.000 0.000 0.291 259 S C -0.354 174.248 174.600 0.003 0.000 1.145 259 S CA 0.041 58.242 58.200 0.002 0.000 1.013 259 S CB 1.497 64.697 63.200 0.001 0.000 1.017 259 S HN 1.544 nan 8.310 nan 0.000 0.487 260 G N 1.938 110.742 108.800 0.006 0.000 2.759 260 G HA2 0.658 4.618 3.960 0.000 0.000 0.297 260 G HA3 0.658 4.618 3.960 0.000 0.000 0.297 260 G C -1.836 173.073 174.900 0.015 0.000 1.434 260 G CA -0.646 44.459 45.100 0.009 0.000 0.980 260 G HN 0.536 nan 8.290 nan 0.000 0.531 261 K N 1.710 122.123 120.400 0.021 0.000 2.525 261 K HA 0.578 4.898 4.320 0.000 0.000 0.254 261 K C -1.313 175.317 176.600 0.050 0.000 0.934 261 K CA -0.839 55.467 56.287 0.031 0.000 0.802 261 K CB 2.065 34.580 32.500 0.025 0.000 1.295 261 K HN 0.410 nan 8.250 nan 0.000 0.433 262 I N 3.236 123.850 120.570 0.073 0.000 2.330 262 I HA 0.300 4.470 4.170 0.000 0.000 0.289 262 I C -0.461 175.760 176.117 0.172 0.000 1.001 262 I CA -0.452 60.929 61.300 0.134 0.000 1.193 262 I CB 1.652 39.728 38.000 0.126 0.000 1.345 262 I HN 0.624 nan 8.210 nan 0.000 0.461 263 E N 7.079 127.372 120.200 0.154 0.000 2.314 263 E HA 0.336 4.686 4.350 0.000 0.000 0.272 263 E C -1.322 175.084 176.600 -0.323 0.000 0.884 263 E CA -0.918 55.483 56.400 0.003 0.000 0.753 263 E CB 2.339 32.032 29.700 -0.012 0.000 1.213 263 E HN 0.456 nan 8.360 nan 0.000 0.432 264 K N 3.060 123.139 120.400 -0.535 0.000 2.174 264 K HA 0.380 4.700 4.320 0.000 0.000 0.275 264 K C -0.714 175.652 176.600 -0.390 0.000 1.015 264 K CA -0.608 55.145 56.287 -0.890 0.000 0.933 264 K CB 1.152 33.248 32.500 -0.673 0.000 1.025 264 K HN 0.359 nan 8.250 nan 0.000 0.463 265 V N -0.666 119.054 119.914 -0.324 0.000 2.680 265 V HA 0.624 4.744 4.120 0.000 0.000 0.309 265 V C 0.051 176.036 176.094 -0.182 0.000 1.052 265 V CA -0.725 61.470 62.300 -0.176 0.000 0.908 265 V CB 0.938 32.709 31.823 -0.087 0.000 1.001 265 V HN 0.985 nan 8.190 nan 0.000 0.431 266 E N 0.000 120.120 120.200 -0.133 0.000 2.725 266 E HA 0.000 4.350 4.350 0.000 0.000 0.291 266 E CA 0.000 56.333 56.400 -0.112 0.000 0.976 266 E CB 0.000 29.655 29.700 -0.074 0.000 0.812 266 E HN 0.000 nan 8.360 nan 0.000 0.440