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 2dg1_1_F DATA FIRST_RESID 6 DATA SEQUENCE QDLPTLFYSG KSNSAVPIIS ESELQTITAE PWLEISKKGL QLEGLNFDRQ DATA SEQUENCE GQLFLLDVFE GNIFKINPET KEIKRPFVSH KANPAAIKIH KDGRLFVCYL DATA SEQUENCE GDFKSTGGIF AATENGDNLQ DIIEDLSTAY CIDDMVFDSK GGFYFTDFRG DATA SEQUENCE YSTNPLGGVY YVSPDFRTVT PIIQNISVAN GIALSTDEKV LWVTETTANR DATA SEQUENCE LHRIALEDDG VTIQPFGATI PYYFTGHEGP DSCCIDSDDN LYVAMYGQGR DATA SEQUENCE VLVFNKRGYP IGQILIPGRD EGHMLRSTHP QFIPGTNQLI ICSNDIEMGG DATA SEQUENCE GSMLYTVNGF AKGHQSFQFQ L 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 6 Q HA 0.000 nan 4.340 nan 0.000 0.214 6 Q C 0.000 176.014 176.000 0.023 0.000 1.003 6 Q CA 0.000 55.812 55.803 0.014 0.000 1.022 6 Q CB 0.000 28.734 28.738 -0.007 0.000 1.108 7 D N 2.204 122.619 120.400 0.026 0.000 2.349 7 D HA 0.149 4.789 4.640 0.000 0.000 0.224 7 D C 0.239 176.555 176.300 0.026 0.000 1.029 7 D CA 0.437 54.455 54.000 0.031 0.000 0.879 7 D CB 0.161 40.980 40.800 0.031 0.000 0.906 7 D HN 0.437 nan 8.370 nan 0.000 0.528 8 L N 1.244 122.474 121.223 0.012 0.000 2.452 8 L HA 0.191 4.531 4.340 0.000 0.000 0.267 8 L C -1.915 174.943 176.870 -0.021 0.000 1.188 8 L CA -1.673 53.166 54.840 -0.002 0.000 0.821 8 L CB 0.022 42.068 42.059 -0.022 0.000 1.102 8 L HN -0.290 nan 8.230 nan 0.000 0.470 9 P HA 0.036 nan 4.420 nan 0.000 0.265 9 P C -0.959 176.269 177.300 -0.120 0.000 1.193 9 P CA 0.340 63.418 63.100 -0.037 0.000 0.765 9 P CB 0.568 32.250 31.700 -0.030 0.000 0.823 10 T N 3.348 117.797 114.554 -0.176 0.000 2.900 10 T HA 0.497 4.847 4.350 0.000 0.000 0.295 10 T C -0.371 173.934 174.700 -0.658 0.000 1.044 10 T CA -0.603 61.220 62.100 -0.462 0.000 0.995 10 T CB 0.798 69.265 68.868 -0.669 0.000 1.072 10 T HN 0.119 nan 8.240 nan 0.000 0.473 11 L N 2.993 123.721 121.223 -0.826 0.000 2.275 11 L HA 0.600 4.940 4.340 0.000 0.000 0.288 11 L C -1.009 175.214 176.870 -1.077 0.000 1.046 11 L CA -0.613 53.654 54.840 -0.954 0.000 0.805 11 L CB 0.481 41.661 42.059 -1.465 0.000 1.193 11 L HN 0.551 nan 8.230 nan 0.000 0.426 12 F N 0.892 120.646 119.950 -0.326 0.000 2.556 12 F HA 0.343 4.870 4.527 0.000 0.000 0.327 12 F C -0.168 175.709 175.800 0.128 0.000 1.059 12 F CA -0.699 57.239 58.000 -0.103 0.000 0.953 12 F CB 0.936 39.926 39.000 -0.017 0.000 1.227 12 F HN 0.183 nan 8.300 nan 0.000 0.478 13 Y N 1.199 121.781 120.300 0.470 0.000 2.851 13 Y HA 0.241 4.791 4.550 0.000 0.000 0.369 13 Y C 0.593 176.613 175.900 0.201 0.000 1.226 13 Y CA -0.745 57.538 58.100 0.304 0.000 1.949 13 Y CB -0.980 37.590 38.460 0.184 0.000 2.059 13 Y HN 0.404 nan 8.280 nan 0.000 0.420 14 S N -1.203 114.691 115.700 0.323 0.000 2.621 14 S HA 0.845 5.315 4.470 0.000 0.000 0.302 14 S C 0.802 175.489 174.600 0.145 0.000 1.093 14 S CA -0.335 57.977 58.200 0.187 0.000 1.017 14 S CB 1.897 65.174 63.200 0.130 0.000 1.077 14 S HN 0.835 nan 8.310 nan 0.000 0.517 15 G N 2.194 111.047 108.800 0.090 0.000 2.614 15 G HA2 -0.335 3.625 3.960 0.000 0.000 0.303 15 G HA3 -0.335 3.625 3.960 0.000 0.000 0.303 15 G C 0.440 175.378 174.900 0.063 0.000 1.270 15 G CA 0.602 45.741 45.100 0.065 0.000 0.988 15 G HN 0.846 nan 8.290 nan 0.000 0.551 16 K N 0.479 120.910 120.400 0.052 0.000 2.515 16 K HA 0.119 4.439 4.320 0.000 0.000 0.196 16 K C 2.631 179.255 176.600 0.039 0.000 1.038 16 K CA 0.931 57.239 56.287 0.034 0.000 0.967 16 K CB -0.118 32.401 32.500 0.030 0.000 0.780 16 K HN 0.271 nan 8.250 nan 0.000 0.483 17 S N 1.121 116.872 115.700 0.086 0.000 2.515 17 S HA -0.065 4.406 4.470 0.000 0.000 0.231 17 S C 1.290 175.956 174.600 0.110 0.000 0.987 17 S CA 0.788 59.046 58.200 0.097 0.000 0.936 17 S CB -0.078 63.266 63.200 0.240 0.000 0.766 17 S HN 0.325 nan 8.310 nan 0.000 0.528 18 N N 1.130 119.894 118.700 0.107 0.000 2.230 18 N HA 0.144 4.884 4.740 0.000 0.000 0.202 18 N C 0.042 175.522 175.510 -0.050 0.000 1.119 18 N CA -0.073 53.007 53.050 0.049 0.000 0.851 18 N CB 0.315 38.849 38.487 0.079 0.000 0.990 18 N HN 0.125 nan 8.380 nan 0.000 0.497 19 S N -1.085 114.583 115.700 -0.053 0.000 2.585 19 S HA 0.583 5.053 4.470 0.000 0.000 0.277 19 S C 1.260 175.770 174.600 -0.149 0.000 1.241 19 S CA -0.210 57.933 58.200 -0.095 0.000 1.041 19 S CB 1.261 64.408 63.200 -0.087 0.000 0.987 19 S HN 0.289 nan 8.310 nan 0.000 0.512 20 A N 3.100 125.815 122.820 -0.174 0.000 1.929 20 A HA 0.126 4.446 4.320 0.000 0.000 0.216 20 A C 1.008 178.351 177.584 -0.401 0.000 1.176 20 A CA 1.466 53.379 52.037 -0.207 0.000 0.628 20 A CB -0.455 18.449 19.000 -0.160 0.000 0.816 20 A HN 1.544 nan 8.150 nan 0.000 0.444 21 V N -2.788 116.818 119.914 -0.513 0.000 2.502 21 V HA 0.336 4.456 4.120 0.000 0.000 0.261 21 V C -3.028 172.718 176.094 -0.580 0.000 0.996 21 V CA -2.059 59.594 62.300 -1.079 0.000 1.095 21 V CB 0.521 31.880 31.823 -0.774 0.000 1.325 21 V HN 0.251 nan 8.190 nan 0.000 0.574 22 P HA 0.310 nan 4.420 nan 0.000 0.267 22 P C -0.229 177.139 177.300 0.114 0.000 1.205 22 P CA 0.302 63.377 63.100 -0.043 0.000 0.765 22 P CB 1.547 33.247 31.700 -0.000 0.000 0.828 23 I N 5.462 126.084 120.570 0.087 0.000 2.287 23 I HA 0.416 4.586 4.170 0.000 0.000 0.290 23 I C 0.641 176.816 176.117 0.097 0.000 1.069 23 I CA -0.268 61.105 61.300 0.121 0.000 1.237 23 I CB 0.280 38.329 38.000 0.081 0.000 1.418 23 I HN 0.339 nan 8.210 nan 0.000 0.481 24 I N 3.734 124.375 120.570 0.119 0.000 3.004 24 I HA 0.388 4.558 4.170 0.000 0.000 0.305 24 I C -0.786 175.394 176.117 0.106 0.000 1.312 24 I CA -0.143 61.213 61.300 0.092 0.000 0.992 24 I CB 2.392 40.438 38.000 0.076 0.000 1.282 24 I HN 0.337 nan 8.210 nan 0.000 0.449 25 S N 3.099 118.850 115.700 0.084 0.000 2.651 25 S HA 0.324 4.794 4.470 0.000 0.000 0.291 25 S C 0.651 175.303 174.600 0.087 0.000 1.141 25 S CA -0.653 57.601 58.200 0.090 0.000 1.027 25 S CB 1.778 65.016 63.200 0.064 0.000 1.043 25 S HN 0.695 nan 8.310 nan 0.000 0.530 26 E N 1.301 121.566 120.200 0.107 0.000 2.118 26 E HA -0.166 4.184 4.350 0.000 0.000 0.195 26 E C 1.991 178.625 176.600 0.058 0.000 0.992 26 E CA 1.552 58.008 56.400 0.092 0.000 0.804 26 E CB -0.157 29.620 29.700 0.129 0.000 0.741 26 E HN 0.700 nan 8.360 nan 0.000 0.458 27 S N 0.749 116.481 115.700 0.054 0.000 2.447 27 S HA -0.127 4.343 4.470 0.000 0.000 0.233 27 S C 1.570 176.190 174.600 0.034 0.000 1.006 27 S CA 0.948 59.172 58.200 0.039 0.000 0.957 27 S CB 0.003 63.225 63.200 0.036 0.000 0.773 27 S HN 0.094 nan 8.310 nan 0.000 0.507 28 E N 0.654 120.876 120.200 0.037 0.000 2.472 28 E HA 0.392 4.742 4.350 0.000 0.000 0.196 28 E C 0.150 176.770 176.600 0.033 0.000 1.033 28 E CA -0.209 56.211 56.400 0.034 0.000 0.886 28 E CB -0.094 29.629 29.700 0.037 0.000 0.944 28 E HN 0.548 nan 8.360 nan 0.000 0.492 29 L N 1.660 122.900 121.223 0.029 0.000 2.506 29 L HA -0.003 4.337 4.340 0.000 0.000 0.281 29 L C 0.879 177.766 176.870 0.027 0.000 1.228 29 L CA 0.030 54.882 54.840 0.020 0.000 0.850 29 L CB 0.274 42.327 42.059 -0.009 0.000 1.110 29 L HN 0.149 nan 8.230 nan 0.000 0.496 30 Q N 2.113 121.941 119.800 0.047 0.000 2.247 30 Q HA 0.049 4.389 4.340 0.000 0.000 0.288 30 Q C -1.041 174.972 176.000 0.022 0.000 1.079 30 Q CA 0.290 56.126 55.803 0.055 0.000 0.932 30 Q CB 0.466 29.267 28.738 0.103 0.000 1.133 30 Q HN 0.602 nan 8.270 nan 0.000 0.377 31 T N 5.967 120.528 114.554 0.012 0.000 2.876 31 T HA 0.667 5.017 4.350 0.000 0.000 0.289 31 T C -0.386 174.307 174.700 -0.012 0.000 1.014 31 T CA -0.665 61.431 62.100 -0.007 0.000 0.986 31 T CB 0.838 69.705 68.868 -0.001 0.000 1.021 31 T HN 0.658 nan 8.240 nan 0.000 0.458 32 I N -1.309 119.243 120.570 -0.031 0.000 3.074 32 I HA 0.771 4.941 4.170 0.000 0.000 0.310 32 I C -0.947 175.150 176.117 -0.034 0.000 1.153 32 I CA -0.976 60.305 61.300 -0.030 0.000 0.993 32 I CB 2.587 40.554 38.000 -0.055 0.000 1.237 32 I HN 0.362 nan 8.210 nan 0.000 0.443 33 T N 2.907 117.446 114.554 -0.024 0.000 2.797 33 T HA 0.667 5.017 4.350 0.000 0.000 0.279 33 T C 0.162 174.852 174.700 -0.016 0.000 0.991 33 T CA -0.350 61.734 62.100 -0.028 0.000 0.979 33 T CB 1.467 70.326 68.868 -0.016 0.000 0.943 33 T HN 0.829 nan 8.240 nan 0.000 0.444 34 A N 3.290 126.094 122.820 -0.028 0.000 2.425 34 A HA 0.448 4.768 4.320 0.000 0.000 0.242 34 A C 0.356 178.018 177.584 0.129 0.000 1.077 34 A CA -0.332 51.724 52.037 0.032 0.000 0.781 34 A CB 0.257 19.274 19.000 0.029 0.000 1.020 34 A HN 0.698 nan 8.150 nan 0.000 0.494 35 E N 1.654 121.958 120.200 0.172 0.000 2.204 35 E HA 0.380 4.730 4.350 0.000 0.000 0.276 35 E C -2.524 174.232 176.600 0.260 0.000 0.974 35 E CA -1.953 54.562 56.400 0.192 0.000 0.815 35 E CB 1.304 31.074 29.700 0.118 0.000 1.119 35 E HN 0.456 nan 8.360 nan 0.000 0.393 36 P HA -0.049 nan 4.420 nan 0.000 0.268 36 P C -0.109 177.216 177.300 0.042 0.000 1.204 36 P CA 0.192 63.251 63.100 -0.069 0.000 0.768 36 P CB 0.836 32.488 31.700 -0.080 0.000 0.842 37 W N 5.149 126.313 121.300 -0.227 0.000 3.178 37 W HA 0.373 5.033 4.660 0.000 0.000 0.241 37 W C -0.896 175.538 176.519 -0.141 0.000 1.122 37 W CA 0.432 57.697 57.345 -0.132 0.000 1.595 37 W CB 0.417 29.823 29.460 -0.091 0.000 0.918 37 W HN 0.214 nan 8.180 nan 0.000 0.700 38 L N 1.617 122.747 121.223 -0.155 0.000 2.676 38 L HA 0.300 4.640 4.340 0.000 0.000 0.262 38 L C -1.038 175.696 176.870 -0.226 0.000 0.932 38 L CA -0.656 53.991 54.840 -0.321 0.000 0.932 38 L CB 1.439 43.173 42.059 -0.541 0.000 1.355 38 L HN -0.006 nan 8.230 nan 0.000 0.421 39 E N 4.701 124.768 120.200 -0.223 0.000 2.223 39 E HA 0.202 4.552 4.350 0.000 0.000 0.282 39 E C 0.461 176.941 176.600 -0.201 0.000 1.046 39 E CA -0.492 55.795 56.400 -0.189 0.000 0.857 39 E CB 0.757 30.366 29.700 -0.151 0.000 1.055 39 E HN 0.679 nan 8.360 nan 0.000 0.409 40 I N 2.380 122.819 120.570 -0.218 0.000 2.406 40 I HA -0.030 4.140 4.170 0.000 0.000 0.249 40 I C 1.069 177.029 176.117 -0.262 0.000 1.122 40 I CA 0.842 61.952 61.300 -0.317 0.000 1.431 40 I CB -0.561 37.176 38.000 -0.438 0.000 1.087 40 I HN 0.369 nan 8.210 nan 0.000 0.424 41 S N -0.955 114.645 115.700 -0.165 0.000 2.565 41 S HA 0.328 4.798 4.470 0.000 0.000 0.274 41 S C 0.152 174.720 174.600 -0.052 0.000 1.144 41 S CA -0.560 57.582 58.200 -0.096 0.000 0.849 41 S CB 1.408 64.567 63.200 -0.068 0.000 1.103 41 S HN -0.116 nan 8.310 nan 0.000 0.455 42 K N 1.319 121.702 120.400 -0.029 0.000 2.365 42 K HA 0.289 4.609 4.320 0.000 0.000 0.197 42 K C 0.629 177.236 176.600 0.012 0.000 1.042 42 K CA 0.567 56.847 56.287 -0.011 0.000 0.987 42 K CB 0.051 32.545 32.500 -0.010 0.000 0.779 42 K HN 0.268 nan 8.250 nan 0.000 0.484 43 K N 0.700 121.111 120.400 0.019 0.000 2.154 43 K HA 0.239 4.559 4.320 0.000 0.000 0.264 43 K C -0.179 176.454 176.600 0.056 0.000 1.008 43 K CA -0.248 56.064 56.287 0.043 0.000 0.937 43 K CB 1.101 33.632 32.500 0.052 0.000 1.002 43 K HN 0.139 nan 8.250 nan 0.000 0.469 44 G N 3.931 112.779 108.800 0.079 0.000 2.365 44 G HA2 0.423 4.383 3.960 0.000 0.000 0.293 44 G HA3 0.423 4.383 3.960 0.000 0.000 0.293 44 G C -0.498 174.481 174.900 0.133 0.000 1.128 44 G CA -0.372 44.789 45.100 0.102 0.000 0.971 44 G HN 0.435 nan 8.290 nan 0.000 0.422 45 L N 1.611 122.905 121.223 0.118 0.000 2.365 45 L HA 0.333 4.673 4.340 0.000 0.000 0.273 45 L C 0.175 177.105 176.870 0.099 0.000 1.000 45 L CA -1.060 53.859 54.840 0.131 0.000 0.819 45 L CB 2.549 44.681 42.059 0.121 0.000 1.284 45 L HN 0.431 nan 8.230 nan 0.000 0.418 46 Q N 3.172 122.996 119.800 0.039 0.000 3.004 46 Q HA 0.265 4.605 4.340 0.000 0.000 0.256 46 Q C -0.726 175.232 176.000 -0.070 0.000 1.387 46 Q CA 0.092 55.848 55.803 -0.079 0.000 0.962 46 Q CB -0.343 28.070 28.738 -0.543 0.000 1.676 46 Q HN 0.438 nan 8.270 nan 0.000 0.568 47 L N 2.063 123.298 121.223 0.020 0.000 2.514 47 L HA 0.150 4.490 4.340 0.000 0.000 0.280 47 L C 0.685 177.567 176.870 0.019 0.000 1.223 47 L CA 0.643 55.502 54.840 0.031 0.000 0.864 47 L CB 0.259 42.340 42.059 0.037 0.000 1.118 47 L HN 0.550 nan 8.230 nan 0.000 0.494 48 E N 0.559 120.761 120.200 0.002 0.000 2.435 48 E HA 0.242 4.592 4.350 0.000 0.000 0.277 48 E C -0.207 176.335 176.600 -0.097 0.000 1.106 48 E CA 0.089 56.485 56.400 -0.008 0.000 0.868 48 E CB 1.769 31.447 29.700 -0.036 0.000 1.454 48 E HN 0.637 nan 8.360 nan 0.000 0.452 49 G N 1.527 110.204 108.800 -0.205 0.000 2.338 49 G HA2 -0.260 3.700 3.960 0.000 0.000 0.296 49 G HA3 -0.260 3.700 3.960 0.000 0.000 0.296 49 G C 0.113 174.759 174.900 -0.423 0.000 1.040 49 G CA 0.838 45.713 45.100 -0.375 0.000 1.004 49 G HN 0.188 nan 8.290 nan 0.000 0.509 50 L N 0.137 120.976 121.223 -0.641 0.000 2.490 50 L HA 0.323 4.663 4.340 0.000 0.000 0.274 50 L C 0.832 177.562 176.870 -0.234 0.000 1.201 50 L CA 0.098 54.728 54.840 -0.350 0.000 0.869 50 L CB 0.628 42.546 42.059 -0.234 0.000 1.123 50 L HN 0.421 nan 8.230 nan 0.000 0.484 51 N N 2.507 121.107 118.700 -0.167 0.000 2.666 51 N HA 0.296 5.036 4.740 0.000 0.000 0.260 51 N C -1.577 173.948 175.510 0.024 0.000 1.077 51 N CA -0.535 52.525 53.050 0.016 0.000 1.026 51 N CB 1.335 39.852 38.487 0.050 0.000 1.653 51 N HN 0.205 nan 8.380 nan 0.000 0.533 52 F N 1.677 121.779 119.950 0.253 0.000 2.394 52 F HA 0.223 4.750 4.527 0.000 0.000 0.340 52 F C 1.099 177.062 175.800 0.272 0.000 1.105 52 F CA -0.409 57.779 58.000 0.314 0.000 1.124 52 F CB 0.850 40.062 39.000 0.353 0.000 1.145 52 F HN 0.453 nan 8.300 nan 0.000 0.505 53 D N 1.476 122.167 120.400 0.485 0.000 2.433 53 D HA 0.135 4.775 4.640 0.000 0.000 0.255 53 D C 1.231 177.704 176.300 0.289 0.000 1.226 53 D CA -0.631 53.539 54.000 0.283 0.000 1.015 53 D CB 0.426 41.453 40.800 0.378 0.000 1.091 53 D HN 0.525 nan 8.370 nan 0.000 0.527 54 R N -1.120 119.462 120.500 0.137 0.000 2.159 54 R HA -0.188 4.152 4.340 0.000 0.000 0.237 54 R C 0.893 177.361 176.300 0.280 0.000 1.131 54 R CA 1.357 57.590 56.100 0.222 0.000 0.982 54 R CB 0.001 30.353 30.300 0.087 0.000 0.868 54 R HN 0.383 nan 8.270 nan 0.000 0.453 55 Q N -1.136 118.806 119.800 0.238 0.000 2.247 55 Q HA 0.209 4.549 4.340 0.000 0.000 0.205 55 Q C 0.592 176.721 176.000 0.215 0.000 0.896 55 Q CA 0.664 56.582 55.803 0.192 0.000 0.950 55 Q CB 1.057 29.887 28.738 0.153 0.000 1.054 55 Q HN 0.535 nan 8.270 nan 0.000 0.482 56 G N -0.233 108.750 108.800 0.306 0.000 2.155 56 G HA2 -0.272 3.689 3.960 0.000 0.000 0.257 56 G HA3 -0.272 3.689 3.960 0.000 0.000 0.257 56 G C -0.043 175.110 174.900 0.421 0.000 0.983 56 G CA -0.037 45.251 45.100 0.313 0.000 0.676 56 G HN 0.227 nan 8.290 nan 0.000 0.528 57 Q N -0.625 119.386 119.800 0.351 0.000 2.293 57 Q HA 0.592 4.932 4.340 0.000 0.000 0.251 57 Q C 0.201 176.298 176.000 0.162 0.000 0.930 57 Q CA -0.728 55.201 55.803 0.210 0.000 0.893 57 Q CB 1.851 30.621 28.738 0.053 0.000 1.215 57 Q HN 0.443 nan 8.270 nan 0.000 0.425 58 L N 2.731 123.918 121.223 -0.060 0.000 2.276 58 L HA 0.446 4.786 4.340 0.000 0.000 0.286 58 L C -1.352 175.276 176.870 -0.403 0.000 1.061 58 L CA 0.071 54.665 54.840 -0.410 0.000 0.807 58 L CB 0.219 42.003 42.059 -0.458 0.000 1.177 58 L HN 0.384 nan 8.230 nan 0.000 0.429 59 F N 5.883 125.708 119.950 -0.209 0.000 2.492 59 F HA 0.765 5.292 4.527 0.000 0.000 0.327 59 F C 0.034 175.758 175.800 -0.128 0.000 1.079 59 F CA -0.409 57.535 58.000 -0.094 0.000 0.967 59 F CB 1.721 40.692 39.000 -0.048 0.000 1.169 59 F HN 0.550 nan 8.300 nan 0.000 0.472 60 L N 1.334 122.641 121.223 0.139 0.000 2.933 60 L HA 0.900 5.240 4.340 0.000 0.000 0.271 60 L C -2.034 174.912 176.870 0.127 0.000 1.071 60 L CA -1.298 53.582 54.840 0.067 0.000 0.938 60 L CB 1.997 44.072 42.059 0.026 0.000 1.534 60 L HN 0.502 nan 8.230 nan 0.000 0.396 61 L N -1.645 119.634 121.223 0.093 0.000 2.654 61 L HA 0.904 5.244 4.340 0.000 0.000 0.257 61 L C -1.658 175.271 176.870 0.097 0.000 1.093 61 L CA -0.465 54.405 54.840 0.050 0.000 0.903 61 L CB 1.209 43.211 42.059 -0.095 0.000 1.520 61 L HN 0.832 nan 8.230 nan 0.000 0.402 62 D N -1.581 118.845 120.400 0.044 0.000 2.649 62 D HA 0.562 5.202 4.640 0.000 0.000 0.249 62 D C 0.423 176.660 176.300 -0.104 0.000 1.112 62 D CA -0.813 53.197 54.000 0.016 0.000 0.850 62 D CB 2.086 42.970 40.800 0.139 0.000 1.399 62 D HN 0.324 nan 8.370 nan 0.000 0.503 63 V N 1.526 121.285 119.914 -0.259 0.000 2.261 63 V HA -0.226 3.894 4.120 0.000 0.000 0.246 63 V C 1.571 177.552 176.094 -0.187 0.000 1.047 63 V CA 1.436 63.537 62.300 -0.331 0.000 1.015 63 V CB -0.870 30.587 31.823 -0.610 0.000 0.642 63 V HN 0.585 nan 8.190 nan 0.000 0.446 64 F N 0.286 120.287 119.950 0.085 0.000 2.367 64 F HA 0.047 4.574 4.527 0.000 0.000 0.298 64 F C 2.358 178.184 175.800 0.043 0.000 1.094 64 F CA 0.672 58.720 58.000 0.080 0.000 1.409 64 F CB -0.574 38.486 39.000 0.100 0.000 1.064 64 F HN 0.233 nan 8.300 nan 0.000 0.528 65 E N -1.009 119.287 120.200 0.159 0.000 2.389 65 E HA 0.201 4.551 4.350 0.000 0.000 0.199 65 E C 1.713 178.313 176.600 0.001 0.000 0.978 65 E CA 0.520 56.970 56.400 0.083 0.000 0.912 65 E CB 0.172 29.921 29.700 0.081 0.000 0.907 65 E HN 0.336 nan 8.360 nan 0.000 0.494 66 G N 2.518 111.298 108.800 -0.033 0.000 2.143 66 G HA2 -0.232 3.729 3.960 0.000 0.000 0.248 66 G HA3 -0.232 3.729 3.960 0.000 0.000 0.248 66 G C -0.030 174.751 174.900 -0.199 0.000 0.991 66 G CA 0.013 45.057 45.100 -0.093 0.000 0.689 66 G HN 0.136 nan 8.290 nan 0.000 0.522 67 N N 0.352 118.893 118.700 -0.265 0.000 2.492 67 N HA 0.316 5.056 4.740 0.000 0.000 0.260 67 N C 0.366 175.429 175.510 -0.746 0.000 1.215 67 N CA 0.237 52.957 53.050 -0.551 0.000 0.923 67 N CB 0.794 38.825 38.487 -0.760 0.000 1.092 67 N HN 0.131 nan 8.380 nan 0.000 0.448 68 I N 3.062 123.141 120.570 -0.819 0.000 2.339 68 I HA 0.350 4.520 4.170 0.000 0.000 0.290 68 I C -0.219 175.529 176.117 -0.615 0.000 0.994 68 I CA -0.416 60.476 61.300 -0.680 0.000 1.191 68 I CB 0.061 37.472 38.000 -0.982 0.000 1.343 68 I HN 0.220 nan 8.210 nan 0.000 0.458 69 F N 4.807 124.712 119.950 -0.076 0.000 2.492 69 F HA 0.536 5.063 4.527 0.000 0.000 0.327 69 F C 0.453 176.175 175.800 -0.131 0.000 1.079 69 F CA -0.833 57.120 58.000 -0.078 0.000 0.967 69 F CB 1.671 40.620 39.000 -0.086 0.000 1.169 69 F HN 0.273 nan 8.300 nan 0.000 0.472 70 K N 2.972 123.356 120.400 -0.027 0.000 2.545 70 K HA 0.648 4.968 4.320 0.000 0.000 0.252 70 K C -1.815 174.646 176.600 -0.231 0.000 0.948 70 K CA -0.515 55.521 56.287 -0.418 0.000 0.827 70 K CB 1.065 33.258 32.500 -0.512 0.000 1.128 70 K HN 0.528 nan 8.250 nan 0.000 0.429 71 I N 2.964 123.392 120.570 -0.236 0.000 2.441 71 I HA 0.237 4.407 4.170 0.000 0.000 0.295 71 I C -0.152 175.930 176.117 -0.059 0.000 0.994 71 I CA -0.720 60.511 61.300 -0.115 0.000 1.144 71 I CB 1.684 39.649 38.000 -0.059 0.000 1.314 71 I HN 0.511 nan 8.210 nan 0.000 0.445 72 N N 7.396 126.074 118.700 -0.036 0.000 2.420 72 N HA 0.279 5.019 4.740 0.000 0.000 0.249 72 N C -2.132 173.415 175.510 0.061 0.000 1.033 72 N CA -1.874 51.187 53.050 0.018 0.000 0.944 72 N CB 1.789 40.272 38.487 -0.008 0.000 1.113 72 N HN 0.219 nan 8.380 nan 0.000 0.502 73 P HA -0.108 nan 4.420 nan 0.000 0.218 73 P C 0.526 177.947 177.300 0.202 0.000 1.148 73 P CA 1.357 64.675 63.100 0.365 0.000 0.822 73 P CB 0.513 32.486 31.700 0.456 0.000 0.784 74 E N -1.130 119.137 120.200 0.112 0.000 2.033 74 E HA -0.094 4.256 4.350 0.000 0.000 0.189 74 E C 1.926 178.522 176.600 -0.007 0.000 0.979 74 E CA 1.839 58.274 56.400 0.059 0.000 0.802 74 E CB -0.731 28.999 29.700 0.049 0.000 0.763 74 E HN 0.338 nan 8.360 nan 0.000 0.449 75 T N -1.544 112.994 114.554 -0.027 0.000 3.067 75 T HA 0.052 4.402 4.350 0.000 0.000 0.257 75 T C 0.813 175.442 174.700 -0.119 0.000 1.105 75 T CA 0.085 62.149 62.100 -0.060 0.000 1.104 75 T CB 0.193 69.036 68.868 -0.042 0.000 0.925 75 T HN -0.088 nan 8.240 nan 0.000 0.498 76 K N 0.637 120.939 120.400 -0.164 0.000 3.341 76 K HA -0.162 4.158 4.320 0.000 0.000 0.305 76 K C -0.012 176.470 176.600 -0.196 0.000 1.270 76 K CA 0.923 57.046 56.287 -0.274 0.000 0.897 76 K CB -2.155 30.136 32.500 -0.348 0.000 1.264 76 K HN 0.867 nan 8.250 nan 0.000 0.468 77 E N 0.988 121.113 120.200 -0.124 0.000 2.376 77 E HA 0.239 4.589 4.350 0.000 0.000 0.266 77 E C -0.305 176.239 176.600 -0.093 0.000 1.009 77 E CA -0.086 56.259 56.400 -0.093 0.000 0.902 77 E CB 0.452 30.118 29.700 -0.058 0.000 0.972 77 E HN 0.210 nan 8.360 nan 0.000 0.439 78 I N 4.919 125.439 120.570 -0.082 0.000 2.378 78 I HA 0.321 4.491 4.170 0.000 0.000 0.291 78 I C -0.037 176.081 176.117 0.002 0.000 0.992 78 I CA -0.659 60.604 61.300 -0.062 0.000 1.154 78 I CB 1.466 39.405 38.000 -0.102 0.000 1.315 78 I HN 0.396 nan 8.210 nan 0.000 0.448 79 K N 5.119 125.541 120.400 0.038 0.000 2.385 79 K HA 0.547 4.867 4.320 0.000 0.000 0.248 79 K C -0.506 176.174 176.600 0.134 0.000 0.955 79 K CA -1.090 55.237 56.287 0.066 0.000 0.816 79 K CB 2.524 35.040 32.500 0.026 0.000 1.250 79 K HN 0.289 nan 8.250 nan 0.000 0.434 80 R N 3.321 123.878 120.500 0.095 0.000 2.477 80 R HA 0.183 4.523 4.340 0.000 0.000 0.285 80 R C -1.890 174.413 176.300 0.005 0.000 1.415 80 R CA -1.946 54.151 56.100 -0.005 0.000 1.446 80 R CB 0.333 30.616 30.300 -0.028 0.000 1.110 80 R HN 0.547 nan 8.270 nan 0.000 0.590 81 P HA -0.127 nan 4.420 nan 0.000 0.215 81 P C 0.137 177.620 177.300 0.304 0.000 1.157 81 P CA 1.344 64.574 63.100 0.216 0.000 0.874 81 P CB 0.067 31.992 31.700 0.375 0.000 0.790 82 F N -3.334 116.602 119.950 -0.022 0.000 2.831 82 F HA 0.660 5.187 4.527 0.000 0.000 0.318 82 F C -1.661 174.097 175.800 -0.070 0.000 1.174 82 F CA -1.813 56.165 58.000 -0.036 0.000 0.918 82 F CB 0.673 39.667 39.000 -0.011 0.000 1.364 82 F HN -0.369 nan 8.300 nan 0.000 0.475 83 V N 1.315 121.247 119.914 0.030 0.000 2.604 83 V HA 0.550 4.670 4.120 0.000 0.000 0.305 83 V C -0.087 176.035 176.094 0.047 0.000 1.043 83 V CA -0.873 61.364 62.300 -0.104 0.000 0.888 83 V CB 1.531 33.320 31.823 -0.057 0.000 0.995 83 V HN 1.001 nan 8.190 nan 0.000 0.429 84 S N 2.648 118.328 115.700 -0.033 0.000 2.549 84 S HA 0.036 4.506 4.470 0.000 0.000 0.286 84 S C 1.193 175.764 174.600 -0.049 0.000 1.314 84 S CA -0.156 58.078 58.200 0.056 0.000 1.062 84 S CB 0.121 63.333 63.200 0.020 0.000 0.865 84 S HN 0.954 nan 8.310 nan 0.000 0.498 85 H N 2.964 121.863 119.070 -0.285 0.000 2.539 85 H HA 0.381 4.937 4.556 0.000 0.000 0.269 85 H C -0.295 174.818 175.328 -0.358 0.000 0.980 85 H CA -0.227 55.641 56.048 -0.300 0.000 1.152 85 H CB 0.041 29.595 29.762 -0.346 0.000 1.407 85 H HN 0.281 nan 8.280 nan 0.000 0.564 86 K N 1.437 121.319 120.400 -0.863 0.000 2.207 86 K HA 0.570 4.891 4.320 0.000 0.000 0.255 86 K C -0.243 176.087 176.600 -0.450 0.000 0.941 86 K CA -0.740 55.034 56.287 -0.855 0.000 0.825 86 K CB 2.655 34.150 32.500 -1.675 0.000 1.119 86 K HN 0.236 nan 8.250 nan 0.000 0.430 87 A N 2.824 125.474 122.820 -0.283 0.000 2.425 87 A HA 0.160 4.480 4.320 0.000 0.000 0.249 87 A C 0.193 177.746 177.584 -0.050 0.000 1.084 87 A CA -0.079 51.879 52.037 -0.132 0.000 0.781 87 A CB -0.246 18.681 19.000 -0.122 0.000 1.019 87 A HN 0.855 nan 8.150 nan 0.000 0.490 88 N N -0.053 118.641 118.700 -0.010 0.000 2.696 88 N HA -0.107 4.633 4.740 0.000 0.000 0.256 88 N C -2.617 172.934 175.510 0.067 0.000 1.031 88 N CA 1.106 54.188 53.050 0.054 0.000 0.730 88 N CB -1.504 37.008 38.487 0.041 0.000 0.894 88 N HN 0.598 nan 8.380 nan 0.000 0.544 89 P HA 0.211 nan 4.420 nan 0.000 0.271 89 P C 0.126 177.405 177.300 -0.036 0.000 1.218 89 P CA -0.075 63.056 63.100 0.052 0.000 0.780 89 P CB 1.311 33.027 31.700 0.026 0.000 0.901 90 A N 1.561 124.343 122.820 -0.062 0.000 2.548 90 A HA 0.626 4.946 4.320 0.000 0.000 0.236 90 A C 0.508 178.042 177.584 -0.082 0.000 1.246 90 A CA 0.450 52.420 52.037 -0.111 0.000 0.993 90 A CB 0.224 19.108 19.000 -0.194 0.000 1.209 90 A HN 0.698 nan 8.150 nan 0.000 0.570 91 A N -0.268 122.504 122.820 -0.082 0.000 2.589 91 A HA 0.712 5.032 4.320 0.000 0.000 0.296 91 A C -1.497 176.024 177.584 -0.104 0.000 1.062 91 A CA -0.297 51.697 52.037 -0.071 0.000 0.686 91 A CB 0.784 19.778 19.000 -0.011 0.000 1.282 91 A HN 0.264 nan 8.150 nan 0.000 0.404 92 I N 1.328 121.839 120.570 -0.098 0.000 2.418 92 I HA 0.443 4.613 4.170 0.000 0.000 0.287 92 I C -0.707 175.391 176.117 -0.033 0.000 1.008 92 I CA -0.676 60.573 61.300 -0.085 0.000 1.104 92 I CB 2.172 40.128 38.000 -0.073 0.000 1.264 92 I HN 0.476 nan 8.210 nan 0.000 0.438 93 K N 6.500 126.903 120.400 0.005 0.000 2.463 93 K HA 0.611 4.931 4.320 0.000 0.000 0.255 93 K C -0.914 175.817 176.600 0.218 0.000 0.942 93 K CA -0.307 56.034 56.287 0.089 0.000 0.814 93 K CB 1.770 34.253 32.500 -0.028 0.000 1.122 93 K HN 0.439 nan 8.250 nan 0.000 0.425 94 I N 3.314 123.983 120.570 0.166 0.000 2.365 94 I HA 0.181 4.351 4.170 0.000 0.000 0.291 94 I C 0.608 176.755 176.117 0.049 0.000 1.004 94 I CA -0.792 60.570 61.300 0.103 0.000 1.311 94 I CB 0.820 38.787 38.000 -0.054 0.000 1.401 94 I HN 0.530 nan 8.210 nan 0.000 0.491 95 H N 6.339 125.357 119.070 -0.085 0.000 2.607 95 H HA 0.081 4.637 4.556 0.000 0.000 0.367 95 H C 0.807 175.830 175.328 -0.507 0.000 1.181 95 H CA 0.215 56.007 56.048 -0.425 0.000 1.402 95 H CB 1.315 30.982 29.762 -0.158 0.000 1.474 95 H HN 0.621 nan 8.280 nan 0.000 0.596 96 K N 1.470 121.279 120.400 -0.985 0.000 2.160 96 K HA -0.176 4.144 4.320 0.000 0.000 0.206 96 K C 0.575 177.052 176.600 -0.205 0.000 1.047 96 K CA 2.014 57.789 56.287 -0.853 0.000 0.930 96 K CB 0.004 31.673 32.500 -1.385 0.000 0.720 96 K HN 0.634 nan 8.250 nan 0.000 0.450 97 D N -1.591 118.913 120.400 0.173 0.000 2.328 97 D HA 0.066 4.706 4.640 0.000 0.000 0.226 97 D C 1.025 177.321 176.300 -0.007 0.000 1.066 97 D CA 0.695 54.710 54.000 0.024 0.000 0.861 97 D CB 0.351 41.123 40.800 -0.047 0.000 0.912 97 D HN 0.399 nan 8.370 nan 0.000 0.521 98 G N 0.082 108.877 108.800 -0.008 0.000 2.241 98 G HA2 -0.319 3.641 3.960 0.000 0.000 0.244 98 G HA3 -0.319 3.641 3.960 0.000 0.000 0.244 98 G C 0.440 175.341 174.900 0.002 0.000 0.998 98 G CA -0.124 44.966 45.100 -0.017 0.000 0.621 98 G HN 0.457 nan 8.290 nan 0.000 0.519 99 R N -0.332 120.210 120.500 0.069 0.000 2.643 99 R HA 0.479 4.819 4.340 0.000 0.000 0.270 99 R C -0.245 176.161 176.300 0.176 0.000 1.061 99 R CA -0.277 55.881 56.100 0.097 0.000 1.107 99 R CB 0.394 30.784 30.300 0.151 0.000 0.999 99 R HN 0.127 nan 8.270 nan 0.000 0.460 100 L N 3.620 124.871 121.223 0.046 0.000 2.264 100 L HA 0.297 4.637 4.340 0.000 0.000 0.289 100 L C -0.760 176.127 176.870 0.028 0.000 1.044 100 L CA 0.217 55.075 54.840 0.031 0.000 0.807 100 L CB 0.663 42.665 42.059 -0.095 0.000 1.192 100 L HN 0.373 nan 8.230 nan 0.000 0.425 101 F N 3.499 123.375 119.950 -0.123 0.000 2.405 101 F HA 0.459 4.986 4.527 0.000 0.000 0.355 101 F C 0.158 175.727 175.800 -0.384 0.000 1.121 101 F CA -0.711 57.135 58.000 -0.257 0.000 1.112 101 F CB 1.328 40.182 39.000 -0.243 0.000 1.126 101 F HN 0.021 nan 8.300 nan 0.000 0.481 102 V N 3.659 123.241 119.914 -0.554 0.000 2.384 102 V HA 0.288 4.408 4.120 0.000 0.000 0.287 102 V C -0.261 175.592 176.094 -0.401 0.000 1.020 102 V CA -0.920 61.029 62.300 -0.585 0.000 0.850 102 V CB 1.157 32.351 31.823 -1.048 0.000 0.987 102 V HN 0.801 nan 8.190 nan 0.000 0.436 103 C N 6.070 125.238 119.300 -0.220 0.000 2.452 103 C HA 0.721 5.181 4.460 0.000 0.000 0.379 103 C C -0.171 174.806 174.990 -0.022 0.000 1.275 103 C CA -0.680 58.234 59.018 -0.174 0.000 2.056 103 C CB -0.598 27.041 27.740 -0.168 0.000 2.506 103 C HN 0.889 nan 8.230 nan 0.000 0.560 104 Y N 0.016 120.247 120.300 -0.116 0.000 2.524 104 Y HA 0.657 5.207 4.550 0.000 0.000 0.347 104 Y C -0.126 175.749 175.900 -0.041 0.000 1.005 104 Y CA -1.405 56.654 58.100 -0.069 0.000 1.025 104 Y CB 0.478 38.923 38.460 -0.025 0.000 1.275 104 Y HN 0.431 nan 8.280 nan 0.000 0.460 105 L N 2.703 123.990 121.223 0.106 0.000 2.529 105 L HA 0.335 4.675 4.340 0.000 0.000 0.223 105 L C 1.612 178.508 176.870 0.042 0.000 1.113 105 L CA 0.551 55.453 54.840 0.104 0.000 0.861 105 L CB -0.590 41.636 42.059 0.279 0.000 1.012 105 L HN 1.209 nan 8.230 nan 0.000 0.461 106 G N 2.236 111.084 108.800 0.080 0.000 2.622 106 G HA2 -0.439 3.521 3.960 0.000 0.000 0.307 106 G HA3 -0.439 3.521 3.960 0.000 0.000 0.307 106 G C 0.450 175.162 174.900 -0.314 0.000 1.226 106 G CA 0.578 45.674 45.100 -0.007 0.000 0.997 106 G HN 0.530 nan 8.290 nan 0.000 0.551 107 D N 0.528 120.805 120.400 -0.204 0.000 2.319 107 D HA 0.289 4.929 4.640 0.000 0.000 0.230 107 D C 1.376 177.609 176.300 -0.112 0.000 1.094 107 D CA 0.651 54.504 54.000 -0.246 0.000 0.856 107 D CB -0.576 40.188 40.800 -0.059 0.000 0.915 107 D HN 0.938 nan 8.370 nan 0.000 0.517 108 F N -0.862 119.171 119.950 0.137 0.000 2.748 108 F HA -0.337 4.190 4.527 0.000 0.000 0.370 108 F C 1.606 177.489 175.800 0.138 0.000 0.620 108 F CA 1.059 59.159 58.000 0.167 0.000 1.233 108 F CB -1.273 37.831 39.000 0.174 0.000 1.708 108 F HN 0.124 nan 8.300 nan 0.000 0.298 109 K N -0.482 120.059 120.400 0.234 0.000 2.344 109 K HA 0.230 4.551 4.320 0.000 0.000 0.200 109 K C 1.575 178.240 176.600 0.108 0.000 1.132 109 K CA 1.131 57.515 56.287 0.161 0.000 0.935 109 K CB 0.589 33.163 32.500 0.123 0.000 1.089 109 K HN 0.263 nan 8.250 nan 0.000 0.496 110 S N -0.778 114.968 115.700 0.078 0.000 2.506 110 S HA -0.062 4.408 4.470 0.000 0.000 0.255 110 S C 0.925 175.538 174.600 0.021 0.000 0.976 110 S CA -0.026 58.196 58.200 0.037 0.000 1.493 110 S CB -0.072 63.132 63.200 0.006 0.000 1.241 110 S HN 0.136 nan 8.310 nan 0.000 0.655 111 T N 0.519 115.092 114.554 0.031 0.000 3.312 111 T HA 0.556 4.906 4.350 0.000 0.000 0.251 111 T C 0.862 175.599 174.700 0.063 0.000 1.012 111 T CA 0.246 62.370 62.100 0.039 0.000 0.925 111 T CB -0.151 68.739 68.868 0.037 0.000 1.049 111 T HN 0.571 nan 8.240 nan 0.000 0.583 112 G N -0.597 108.192 108.800 -0.018 0.000 2.557 112 G HA2 0.722 4.682 3.960 0.000 0.000 0.292 112 G HA3 0.722 4.682 3.960 0.000 0.000 0.292 112 G C 0.033 174.613 174.900 -0.534 0.000 1.237 112 G CA -0.335 44.627 45.100 -0.231 0.000 0.978 112 G HN 0.796 nan 8.290 nan 0.000 0.498 113 G N -1.740 106.337 108.800 -1.206 0.000 2.356 113 G HA2 0.430 4.390 3.960 0.000 0.000 0.281 113 G HA3 0.430 4.390 3.960 0.000 0.000 0.281 113 G C -1.795 172.529 174.900 -0.961 0.000 1.246 113 G CA -0.734 43.820 45.100 -0.911 0.000 0.889 113 G HN 0.792 nan 8.290 nan 0.000 0.486 114 I N 1.037 121.366 120.570 -0.402 0.000 2.548 114 I HA 0.496 4.666 4.170 0.000 0.000 0.287 114 I C -0.842 175.301 176.117 0.043 0.000 1.103 114 I CA -0.682 60.499 61.300 -0.198 0.000 1.049 114 I CB 1.949 39.760 38.000 -0.315 0.000 1.232 114 I HN 0.617 nan 8.210 nan 0.000 0.429 115 F N 4.700 124.671 119.950 0.036 0.000 2.575 115 F HA 0.996 5.523 4.527 0.000 0.000 0.330 115 F C -0.439 175.203 175.800 -0.263 0.000 1.056 115 F CA -0.849 57.113 58.000 -0.063 0.000 0.964 115 F CB 1.433 40.466 39.000 0.055 0.000 1.258 115 F HN 0.394 nan 8.300 nan 0.000 0.484 116 A N 1.296 124.016 122.820 -0.165 0.000 2.380 116 A HA 1.013 5.333 4.320 0.000 0.000 0.315 116 A C -1.079 176.463 177.584 -0.071 0.000 1.101 116 A CA -0.280 51.462 52.037 -0.492 0.000 0.771 116 A CB 1.208 19.592 19.000 -1.026 0.000 1.287 116 A HN 1.943 nan 8.150 nan 0.000 0.436 117 A N -0.028 122.729 122.820 -0.106 0.000 2.586 117 A HA 0.820 5.140 4.320 0.000 0.000 0.290 117 A C 0.001 177.502 177.584 -0.139 0.000 1.086 117 A CA 0.125 52.108 52.037 -0.089 0.000 0.665 117 A CB 0.213 19.189 19.000 -0.040 0.000 1.279 117 A HN 2.018 nan 8.150 nan 0.000 0.423 118 T N -1.571 112.868 114.554 -0.191 0.000 2.788 118 T HA 0.382 4.732 4.350 0.000 0.000 0.287 118 T C 0.955 175.550 174.700 -0.175 0.000 1.007 118 T CA 0.481 62.492 62.100 -0.149 0.000 1.005 118 T CB 0.679 69.468 68.868 -0.132 0.000 1.012 118 T HN 0.954 nan 8.240 nan 0.000 0.530 119 E N 0.526 120.684 120.200 -0.072 0.000 2.463 119 E HA -0.164 4.186 4.350 0.000 0.000 0.201 119 E C 0.905 177.602 176.600 0.162 0.000 1.045 119 E CA 0.799 57.236 56.400 0.062 0.000 0.872 119 E CB -0.283 29.511 29.700 0.157 0.000 0.797 119 E HN 0.548 nan 8.360 nan 0.000 0.538 120 N N 0.301 118.953 118.700 -0.081 0.000 2.236 120 N HA 0.085 4.825 4.740 0.000 0.000 0.196 120 N C 0.761 175.972 175.510 -0.499 0.000 1.114 120 N CA 0.739 53.732 53.050 -0.095 0.000 0.859 120 N CB 1.344 39.801 38.487 -0.051 0.000 0.982 120 N HN 0.401 nan 8.380 nan 0.000 0.493 121 G N 1.112 109.192 108.800 -1.200 0.000 2.136 121 G HA2 -0.235 3.725 3.960 0.000 0.000 0.242 121 G HA3 -0.235 3.725 3.960 0.000 0.000 0.242 121 G C -0.273 174.248 174.900 -0.632 0.000 0.989 121 G CA 0.194 44.362 45.100 -1.553 0.000 0.682 121 G HN 0.363 nan 8.290 nan 0.000 0.522 122 D N 0.291 120.439 120.400 -0.420 0.000 2.387 122 D HA 0.475 5.115 4.640 0.000 0.000 0.255 122 D C 1.065 177.232 176.300 -0.221 0.000 1.081 122 D CA -0.209 53.633 54.000 -0.263 0.000 0.994 122 D CB 0.293 40.985 40.800 -0.180 0.000 1.127 122 D HN 0.098 nan 8.370 nan 0.000 0.513 123 N N 0.650 119.247 118.700 -0.172 0.000 2.714 123 N HA -0.192 4.548 4.740 0.000 0.000 0.253 123 N C -0.550 174.876 175.510 -0.140 0.000 1.024 123 N CA 0.348 53.317 53.050 -0.135 0.000 0.726 123 N CB -1.467 36.957 38.487 -0.105 0.000 0.908 123 N HN 0.432 nan 8.380 nan 0.000 0.542 124 L N 0.584 121.696 121.223 -0.185 0.000 2.499 124 L HA -0.006 4.335 4.340 0.000 0.000 0.273 124 L C 0.807 177.620 176.870 -0.095 0.000 1.195 124 L CA 0.686 55.420 54.840 -0.176 0.000 0.882 124 L CB 0.201 42.017 42.059 -0.405 0.000 1.133 124 L HN 0.163 nan 8.230 nan 0.000 0.483 125 Q N 2.415 122.205 119.800 -0.017 0.000 2.347 125 Q HA 0.370 4.710 4.340 0.000 0.000 0.271 125 Q C -1.499 174.528 176.000 0.045 0.000 1.064 125 Q CA -0.812 54.985 55.803 -0.010 0.000 0.800 125 Q CB 2.715 31.425 28.738 -0.047 0.000 1.304 125 Q HN 0.391 nan 8.270 nan 0.000 0.438 126 D N 2.795 123.227 120.400 0.053 0.000 2.316 126 D HA 0.139 4.779 4.640 0.000 0.000 0.245 126 D C 0.560 176.879 176.300 0.031 0.000 1.171 126 D CA -0.037 54.014 54.000 0.084 0.000 0.856 126 D CB 1.292 42.143 40.800 0.085 0.000 1.090 126 D HN 0.456 nan 8.370 nan 0.000 0.476 127 I N 1.775 122.329 120.570 -0.027 0.000 2.429 127 I HA 0.025 4.195 4.170 0.000 0.000 0.247 127 I C 0.957 177.064 176.117 -0.016 0.000 1.099 127 I CA 0.769 62.017 61.300 -0.086 0.000 1.422 127 I CB 0.061 37.912 38.000 -0.248 0.000 1.112 127 I HN 0.275 nan 8.210 nan 0.000 0.430 128 I N 1.915 122.459 120.570 -0.043 0.000 2.411 128 I HA 0.244 4.414 4.170 0.000 0.000 0.284 128 I C 0.315 176.425 176.117 -0.011 0.000 1.012 128 I CA -0.659 60.606 61.300 -0.058 0.000 1.119 128 I CB 1.178 39.034 38.000 -0.240 0.000 1.261 128 I HN 0.143 nan 8.210 nan 0.000 0.448 129 E N 3.990 124.213 120.200 0.038 0.000 2.418 129 E HA -0.048 4.302 4.350 0.000 0.000 0.261 129 E C 0.302 176.933 176.600 0.052 0.000 1.070 129 E CA -0.035 56.403 56.400 0.063 0.000 0.931 129 E CB 1.254 30.986 29.700 0.054 0.000 0.954 129 E HN 0.541 nan 8.360 nan 0.000 0.439 130 D N 2.427 122.883 120.400 0.094 0.000 2.290 130 D HA -0.118 4.522 4.640 0.000 0.000 0.224 130 D C 1.758 178.083 176.300 0.042 0.000 0.967 130 D CA 0.917 54.967 54.000 0.085 0.000 0.893 130 D CB -0.327 40.616 40.800 0.239 0.000 1.037 130 D HN 0.336 nan 8.370 nan 0.000 0.477 131 L N 1.161 122.408 121.223 0.040 0.000 2.217 131 L HA 0.008 4.348 4.340 0.000 0.000 0.211 131 L C 2.281 179.149 176.870 -0.004 0.000 1.107 131 L CA 1.247 56.096 54.840 0.015 0.000 0.783 131 L CB -0.481 41.587 42.059 0.015 0.000 0.919 131 L HN 0.129 nan 8.230 nan 0.000 0.442 132 S N -1.733 113.967 115.700 -0.000 0.000 2.593 132 S HA 0.011 4.481 4.470 0.000 0.000 0.217 132 S C 0.889 175.462 174.600 -0.044 0.000 0.966 132 S CA 0.040 58.232 58.200 -0.013 0.000 0.914 132 S CB -0.569 62.634 63.200 0.004 0.000 0.776 132 S HN 0.475 nan 8.310 nan 0.000 0.523 133 T N -2.802 111.714 114.554 -0.063 0.000 2.924 133 T HA 0.808 5.158 4.350 0.000 0.000 0.291 133 T C 0.646 175.204 174.700 -0.237 0.000 1.045 133 T CA -0.366 61.629 62.100 -0.176 0.000 1.015 133 T CB 1.704 70.533 68.868 -0.064 0.000 1.103 133 T HN 0.091 nan 8.240 nan 0.000 0.496 134 A N 0.496 123.045 122.820 -0.451 0.000 2.218 134 A HA 0.329 4.649 4.320 0.000 0.000 0.209 134 A C 0.224 177.676 177.584 -0.220 0.000 1.168 134 A CA -0.267 51.588 52.037 -0.304 0.000 0.804 134 A CB -0.826 17.997 19.000 -0.295 0.000 0.834 134 A HN 0.817 nan 8.150 nan 0.000 0.482 135 Y N -1.487 118.782 120.300 -0.052 0.000 2.457 135 Y HA 0.319 4.869 4.550 0.000 0.000 0.341 135 Y C 0.442 176.317 175.900 -0.041 0.000 1.240 135 Y CA -0.629 57.451 58.100 -0.032 0.000 1.437 135 Y CB 0.339 38.754 38.460 -0.075 0.000 1.328 135 Y HN 0.064 nan 8.280 nan 0.000 0.588 136 C N 4.646 124.075 119.300 0.215 0.000 2.455 136 C HA 0.456 4.916 4.460 0.000 0.000 0.321 136 C C -0.156 174.934 174.990 0.166 0.000 1.102 136 C CA -1.131 57.977 59.018 0.150 0.000 1.413 136 C CB -1.248 26.651 27.740 0.264 0.000 1.952 136 C HN 0.629 nan 8.230 nan 0.000 0.428 137 I N 2.562 123.115 120.570 -0.030 0.000 2.325 137 I HA 0.176 4.346 4.170 0.000 0.000 0.291 137 I C 0.862 176.945 176.117 -0.057 0.000 1.019 137 I CA 0.368 61.645 61.300 -0.038 0.000 1.302 137 I CB 1.222 39.024 38.000 -0.330 0.000 1.401 137 I HN 0.606 nan 8.210 nan 0.000 0.485 138 D N 3.257 123.665 120.400 0.014 0.000 2.323 138 D HA 0.011 4.651 4.640 0.000 0.000 0.218 138 D C 0.183 176.450 176.300 -0.054 0.000 0.973 138 D CA 0.878 54.796 54.000 -0.137 0.000 0.890 138 D CB 0.645 41.287 40.800 -0.263 0.000 1.011 138 D HN 0.539 nan 8.370 nan 0.000 0.499 139 D N -1.244 119.184 120.400 0.047 0.000 2.665 139 D HA 0.365 5.005 4.640 0.000 0.000 0.287 139 D C -1.183 175.180 176.300 0.105 0.000 1.266 139 D CA -0.519 53.519 54.000 0.064 0.000 0.830 139 D CB 1.504 42.365 40.800 0.101 0.000 1.356 139 D HN 0.114 nan 8.370 nan 0.000 0.437 140 M N -0.850 118.789 119.600 0.064 0.000 2.833 140 M HA 0.667 5.147 4.480 0.000 0.000 0.270 140 M C -1.936 174.384 176.300 0.033 0.000 1.209 140 M CA -0.943 54.395 55.300 0.063 0.000 0.826 140 M CB 2.384 34.879 32.600 -0.174 0.000 1.657 140 M HN 0.103 nan 8.290 nan 0.000 0.492 141 V N 1.701 121.661 119.914 0.076 0.000 2.752 141 V HA 0.587 4.707 4.120 0.000 0.000 0.302 141 V C -1.847 174.344 176.094 0.162 0.000 1.133 141 V CA -0.384 61.993 62.300 0.129 0.000 0.919 141 V CB 2.124 34.085 31.823 0.231 0.000 1.026 141 V HN 0.781 nan 8.190 nan 0.000 0.429 142 F N 4.924 124.959 119.950 0.141 0.000 2.429 142 F HA 0.485 5.012 4.527 -0.000 0.000 0.348 142 F C 0.772 176.580 175.800 0.013 0.000 1.109 142 F CA -0.071 57.925 58.000 -0.007 0.000 1.232 142 F CB 0.897 39.745 39.000 -0.254 0.000 1.157 142 F HN 0.774 nan 8.300 nan 0.000 0.564 143 D N -0.681 119.829 120.400 0.182 0.000 2.432 143 D HA 0.180 4.820 4.640 0.000 0.000 0.258 143 D C 0.900 177.156 176.300 -0.073 0.000 1.146 143 D CA -0.453 53.642 54.000 0.159 0.000 1.015 143 D CB 0.373 41.321 40.800 0.246 0.000 1.107 143 D HN 0.363 nan 8.370 nan 0.000 0.529 144 S N -1.002 114.732 115.700 0.056 0.000 2.537 144 S HA -0.145 4.325 4.470 0.000 0.000 0.240 144 S C 1.096 175.710 174.600 0.024 0.000 0.981 144 S CA 0.528 58.786 58.200 0.097 0.000 0.948 144 S CB -0.488 62.806 63.200 0.156 0.000 0.759 144 S HN 0.503 nan 8.310 nan 0.000 0.531 145 K N 0.338 120.698 120.400 -0.065 0.000 2.367 145 K HA 0.318 4.638 4.320 0.000 0.000 0.194 145 K C 1.338 177.850 176.600 -0.147 0.000 1.027 145 K CA 0.394 56.661 56.287 -0.034 0.000 1.075 145 K CB 0.141 32.656 32.500 0.025 0.000 0.845 145 K HN 0.499 nan 8.250 nan 0.000 0.529 146 G N 1.002 109.475 108.800 -0.545 0.000 2.176 146 G HA2 -0.220 3.740 3.960 0.000 0.000 0.232 146 G HA3 -0.220 3.740 3.960 0.000 0.000 0.232 146 G C 0.417 175.310 174.900 -0.012 0.000 0.986 146 G CA -0.247 44.489 45.100 -0.607 0.000 0.643 146 G HN 0.482 nan 8.290 nan 0.000 0.522 147 G N -0.232 108.573 108.800 0.008 0.000 2.588 147 G HA2 0.857 4.817 3.960 0.000 0.000 0.281 147 G HA3 0.857 4.817 3.960 0.000 0.000 0.281 147 G C -0.318 174.620 174.900 0.063 0.000 1.236 147 G CA -0.194 44.878 45.100 -0.047 0.000 0.969 147 G HN 1.469 nan 8.290 nan 0.000 0.504 148 F N -2.764 116.938 119.950 -0.413 0.000 2.693 148 F HA 0.645 5.172 4.527 0.000 0.000 0.309 148 F C -1.954 173.641 175.800 -0.342 0.000 1.129 148 F CA -2.046 55.774 58.000 -0.301 0.000 0.948 148 F CB 1.155 39.849 39.000 -0.509 0.000 1.315 148 F HN 0.420 nan 8.300 nan 0.000 0.447 149 Y N 2.398 122.852 120.300 0.257 0.000 2.360 149 Y HA 0.662 5.212 4.550 -0.000 0.000 0.337 149 Y C -0.379 175.686 175.900 0.275 0.000 1.039 149 Y CA -1.037 57.164 58.100 0.169 0.000 1.109 149 Y CB 1.667 40.205 38.460 0.129 0.000 1.201 149 Y HN 0.666 nan 8.280 nan 0.000 0.458 150 F N -0.887 119.225 119.950 0.270 0.000 2.603 150 F HA 0.826 5.353 4.527 0.000 0.000 0.317 150 F C -0.614 175.286 175.800 0.166 0.000 1.066 150 F CA -1.260 56.853 58.000 0.189 0.000 0.941 150 F CB 1.352 40.442 39.000 0.150 0.000 1.291 150 F HN 0.374 nan 8.300 nan 0.000 0.472 151 T N -0.447 114.349 114.554 0.403 0.000 2.795 151 T HA 0.293 4.643 4.350 0.000 0.000 0.282 151 T C -0.999 173.969 174.700 0.447 0.000 0.980 151 T CA -0.623 61.659 62.100 0.304 0.000 1.012 151 T CB 1.221 70.231 68.868 0.236 0.000 0.936 151 T HN 0.674 nan 8.240 nan 0.000 0.457 152 D N 2.140 122.789 120.400 0.415 0.000 2.380 152 D HA 0.180 4.820 4.640 0.000 0.000 0.230 152 D C -1.049 175.469 176.300 0.364 0.000 1.154 152 D CA -1.073 53.202 54.000 0.460 0.000 0.859 152 D CB 0.110 41.240 40.800 0.551 0.000 1.045 152 D HN 0.526 nan 8.370 nan 0.000 0.495 153 F N 5.181 125.240 119.950 0.182 0.000 2.626 153 F HA 0.289 4.816 4.527 0.000 0.000 0.353 153 F C 0.144 176.025 175.800 0.134 0.000 1.230 153 F CA -0.194 57.884 58.000 0.131 0.000 1.298 153 F CB -0.286 38.786 39.000 0.119 0.000 1.670 153 F HN 0.150 nan 8.300 nan 0.000 0.633 154 R N 1.468 122.005 120.500 0.061 0.000 2.808 154 R HA 0.725 5.065 4.340 0.000 0.000 0.272 154 R C 0.110 176.380 176.300 -0.051 0.000 0.995 154 R CA -0.640 55.485 56.100 0.041 0.000 0.917 154 R CB 1.824 32.190 30.300 0.110 0.000 1.217 154 R HN 0.586 nan 8.270 nan 0.000 0.471 155 G N 0.556 109.332 108.800 -0.040 0.000 2.545 155 G HA2 -0.200 3.760 3.960 0.000 0.000 0.216 155 G HA3 -0.200 3.760 3.960 0.000 0.000 0.216 155 G C -1.444 173.431 174.900 -0.042 0.000 1.314 155 G CA 0.031 45.052 45.100 -0.132 0.000 0.906 155 G HN 0.789 nan 8.290 nan 0.000 0.563 156 Y N -3.799 116.476 120.300 -0.041 0.000 2.871 156 Y HA 0.645 5.196 4.550 0.000 0.000 0.331 156 Y C 1.630 177.522 175.900 -0.013 0.000 1.378 156 Y CA 0.506 58.582 58.100 -0.040 0.000 1.079 156 Y CB 0.018 38.466 38.460 -0.020 0.000 1.441 156 Y HN 1.816 nan 8.280 nan 0.000 0.446 157 S N 0.300 116.188 115.700 0.313 0.000 2.427 157 S HA -0.348 4.122 4.470 0.000 0.000 0.261 157 S C 1.436 176.115 174.600 0.131 0.000 1.091 157 S CA 2.906 61.226 58.200 0.200 0.000 1.251 157 S CB -1.904 61.416 63.200 0.199 0.000 1.160 157 S HN 1.391 nan 8.310 nan 0.000 0.436 158 T N -1.532 113.135 114.554 0.189 0.000 3.163 158 T HA 0.287 4.637 4.350 0.000 0.000 0.252 158 T C 0.280 174.918 174.700 -0.103 0.000 1.056 158 T CA -0.095 62.048 62.100 0.072 0.000 0.947 158 T CB -0.868 68.083 68.868 0.140 0.000 1.016 158 T HN 0.618 nan 8.240 nan 0.000 0.554 159 N N 2.116 120.586 118.700 -0.384 0.000 2.841 159 N HA 0.230 4.970 4.740 0.000 0.000 0.257 159 N C -2.830 172.469 175.510 -0.352 0.000 1.396 159 N CA -1.800 50.925 53.050 -0.541 0.000 0.823 159 N CB 1.442 39.154 38.487 -1.292 0.000 1.162 159 N HN 0.097 nan 8.380 nan 0.000 0.503 160 P HA 0.051 nan 4.420 nan 0.000 0.235 160 P C 0.722 177.979 177.300 -0.072 0.000 1.765 160 P CA -0.053 62.988 63.100 -0.099 0.000 1.034 160 P CB -0.025 31.645 31.700 -0.050 0.000 1.984 161 L N -0.189 120.983 121.223 -0.085 0.000 2.395 161 L HA 0.067 4.407 4.340 0.000 0.000 0.218 161 L C 1.769 178.665 176.870 0.043 0.000 1.130 161 L CA 0.436 55.262 54.840 -0.024 0.000 0.826 161 L CB -0.605 41.436 42.059 -0.030 0.000 0.941 161 L HN 0.238 nan 8.230 nan 0.000 0.451 162 G N -0.626 108.191 108.800 0.027 0.000 2.653 162 G HA2 0.493 4.453 3.960 0.000 0.000 0.265 162 G HA3 0.493 4.453 3.960 0.000 0.000 0.265 162 G C -0.059 174.891 174.900 0.083 0.000 1.237 162 G CA 0.420 45.572 45.100 0.087 0.000 0.946 162 G HN 0.304 nan 8.290 nan 0.000 0.522 163 G N -2.871 105.993 108.800 0.107 0.000 2.321 163 G HA2 0.499 4.459 3.960 0.000 0.000 0.296 163 G HA3 0.499 4.459 3.960 0.000 0.000 0.296 163 G C -1.977 172.866 174.900 -0.094 0.000 1.287 163 G CA -0.127 44.942 45.100 -0.051 0.000 0.846 163 G HN 1.142 nan 8.290 nan 0.000 0.508 164 V N 0.286 119.965 119.914 -0.392 0.000 2.656 164 V HA 0.739 4.859 4.120 0.000 0.000 0.307 164 V C -1.321 174.325 176.094 -0.748 0.000 1.051 164 V CA -0.657 61.421 62.300 -0.370 0.000 0.893 164 V CB 1.424 33.119 31.823 -0.213 0.000 0.999 164 V HN 0.671 nan 8.190 nan 0.000 0.426 165 Y N 2.718 122.637 120.300 -0.634 0.000 2.536 165 Y HA 0.626 5.176 4.550 0.000 0.000 0.347 165 Y C -0.734 174.868 175.900 -0.497 0.000 1.000 165 Y CA -1.014 56.705 58.100 -0.636 0.000 1.051 165 Y CB 1.872 39.725 38.460 -1.012 0.000 1.259 165 Y HN 0.635 nan 8.280 nan 0.000 0.468 166 Y N 1.358 121.484 120.300 -0.291 0.000 2.377 166 Y HA 0.726 5.276 4.550 0.000 0.000 0.339 166 Y C -1.311 174.353 175.900 -0.392 0.000 1.011 166 Y CA -1.286 56.535 58.100 -0.465 0.000 1.093 166 Y CB 1.194 39.350 38.460 -0.506 0.000 1.201 166 Y HN 0.385 nan 8.280 nan 0.000 0.455 167 V N 6.205 125.305 119.914 -1.356 0.000 2.417 167 V HA 0.329 4.449 4.120 0.000 0.000 0.291 167 V C -0.233 175.146 176.094 -1.191 0.000 1.024 167 V CA -0.865 60.789 62.300 -1.076 0.000 0.861 167 V CB 1.370 32.422 31.823 -1.285 0.000 0.985 167 V HN 0.940 nan 8.190 nan 0.000 0.436 168 S N 5.051 120.405 115.700 -0.576 0.000 2.569 168 S HA 0.158 4.628 4.470 0.000 0.000 0.274 168 S C -1.724 172.753 174.600 -0.204 0.000 1.353 168 S CA -0.583 57.435 58.200 -0.304 0.000 1.023 168 S CB 0.491 63.639 63.200 -0.086 0.000 0.876 168 S HN 0.567 nan 8.310 nan 0.000 0.540 169 P HA -0.129 nan 4.420 nan 0.000 0.217 169 P C 0.558 177.530 177.300 -0.547 0.000 1.148 169 P CA 1.630 64.611 63.100 -0.197 0.000 0.828 169 P CB -0.208 31.435 31.700 -0.095 0.000 0.783 170 D N -2.973 117.203 120.400 -0.373 0.000 2.340 170 D HA -0.064 4.576 4.640 0.000 0.000 0.220 170 D C 0.118 176.248 176.300 -0.283 0.000 1.039 170 D CA -0.088 53.679 54.000 -0.389 0.000 0.866 170 D CB -0.901 39.813 40.800 -0.144 0.000 0.913 170 D HN 0.054 nan 8.370 nan 0.000 0.523 171 F N -0.557 119.421 119.950 0.047 0.000 2.953 171 F HA -0.263 4.264 4.527 0.000 0.000 0.292 171 F C 1.306 177.119 175.800 0.021 0.000 0.747 171 F CA -0.126 57.902 58.000 0.047 0.000 1.222 171 F CB -2.248 36.858 39.000 0.176 0.000 1.457 171 F HN 0.164 nan 8.300 nan 0.000 0.383 172 R N -0.878 119.698 120.500 0.127 0.000 2.210 172 R HA 0.169 4.509 4.340 0.000 0.000 0.203 172 R C 0.402 176.739 176.300 0.061 0.000 1.010 172 R CA 1.301 57.453 56.100 0.087 0.000 1.008 172 R CB 0.273 30.603 30.300 0.050 0.000 0.923 172 R HN 0.223 nan 8.270 nan 0.000 0.469 173 T N 0.689 115.262 114.554 0.032 0.000 2.861 173 T HA 0.423 4.773 4.350 0.000 0.000 0.287 173 T C -0.770 173.925 174.700 -0.009 0.000 1.003 173 T CA -0.515 61.599 62.100 0.023 0.000 0.977 173 T CB 2.891 71.774 68.868 0.024 0.000 0.996 173 T HN -0.269 nan 8.240 nan 0.000 0.448 174 V N 3.008 122.945 119.914 0.038 0.000 2.448 174 V HA 0.621 4.741 4.120 0.000 0.000 0.295 174 V C -0.129 176.032 176.094 0.110 0.000 1.025 174 V CA -0.659 61.673 62.300 0.052 0.000 0.859 174 V CB 1.938 33.836 31.823 0.126 0.000 0.988 174 V HN 1.024 nan 8.190 nan 0.000 0.431 175 T N 6.713 121.336 114.554 0.115 0.000 2.840 175 T HA 0.445 4.795 4.350 0.000 0.000 0.287 175 T C -2.806 171.962 174.700 0.112 0.000 0.991 175 T CA -1.345 60.830 62.100 0.125 0.000 0.964 175 T CB 2.024 70.954 68.868 0.102 0.000 0.954 175 T HN 0.356 nan 8.240 nan 0.000 0.438 176 P HA 0.220 nan 4.420 nan 0.000 0.268 176 P C 0.300 177.477 177.300 -0.205 0.000 1.204 176 P CA -0.318 62.679 63.100 -0.171 0.000 0.768 176 P CB 0.597 32.261 31.700 -0.060 0.000 0.842 177 I N 2.806 123.179 120.570 -0.328 0.000 2.899 177 I HA 0.285 4.455 4.170 0.000 0.000 0.257 177 I C 1.063 177.051 176.117 -0.216 0.000 1.115 177 I CA 0.729 61.916 61.300 -0.190 0.000 1.451 177 I CB -0.220 37.717 38.000 -0.105 0.000 1.251 177 I HN 0.308 nan 8.210 nan 0.000 0.456 178 I N 0.177 120.568 120.570 -0.298 0.000 2.722 178 I HA 0.256 4.426 4.170 0.000 0.000 0.292 178 I C -1.219 174.731 176.117 -0.278 0.000 1.267 178 I CA -0.323 60.835 61.300 -0.236 0.000 1.036 178 I CB 2.209 40.094 38.000 -0.193 0.000 1.281 178 I HN 0.103 nan 8.210 nan 0.000 0.423 179 Q N 3.678 123.365 119.800 -0.187 0.000 2.962 179 Q HA 0.530 4.870 4.340 0.000 0.000 0.282 179 Q C -0.525 175.426 176.000 -0.082 0.000 1.058 179 Q CA -0.954 54.767 55.803 -0.136 0.000 0.854 179 Q CB 1.308 29.997 28.738 -0.082 0.000 1.441 179 Q HN 0.726 nan 8.270 nan 0.000 0.497 180 N N -0.200 118.475 118.700 -0.042 0.000 2.756 180 N HA -0.171 4.569 4.740 0.000 0.000 0.248 180 N C -1.616 173.872 175.510 -0.036 0.000 1.062 180 N CA 0.313 53.345 53.050 -0.030 0.000 0.696 180 N CB -1.144 37.332 38.487 -0.018 0.000 0.946 180 N HN 0.325 nan 8.380 nan 0.000 0.548 181 I N -0.095 120.441 120.570 -0.057 0.000 2.433 181 I HA 0.214 4.385 4.170 0.000 0.000 0.292 181 I C 0.161 176.249 176.117 -0.048 0.000 1.001 181 I CA -0.740 60.516 61.300 -0.073 0.000 1.119 181 I CB 1.808 39.704 38.000 -0.173 0.000 1.289 181 I HN 0.012 nan 8.210 nan 0.000 0.438 182 S N 5.130 120.815 115.700 -0.024 0.000 3.530 182 S HA 0.219 4.689 4.470 0.000 0.000 0.279 182 S C -0.216 174.340 174.600 -0.073 0.000 1.280 182 S CA -0.364 57.811 58.200 -0.042 0.000 0.946 182 S CB -0.387 62.813 63.200 0.001 0.000 1.501 182 S HN 0.493 nan 8.310 nan 0.000 0.498 183 V N 0.589 120.430 119.914 -0.122 0.000 4.139 183 V HA -0.205 3.915 4.120 0.000 0.000 0.423 183 V C 0.600 176.620 176.094 -0.123 0.000 0.673 183 V CA 0.207 62.358 62.300 -0.248 0.000 1.778 183 V CB -2.415 29.124 31.823 -0.473 0.000 2.178 183 V HN 0.893 nan 8.190 nan 0.000 0.486 184 A N 3.285 126.104 122.820 -0.001 0.000 2.440 184 A HA 0.683 5.003 4.320 0.000 0.000 0.251 184 A C 0.843 178.569 177.584 0.236 0.000 1.089 184 A CA 0.821 52.901 52.037 0.072 0.000 0.779 184 A CB 0.710 19.750 19.000 0.067 0.000 1.022 184 A HN 0.869 nan 8.150 nan 0.000 0.492 185 N N 1.631 120.460 118.700 0.214 0.000 3.419 185 N HA 0.154 4.895 4.740 0.000 0.000 0.224 185 N C 0.843 176.448 175.510 0.158 0.000 1.114 185 N CA 0.896 54.120 53.050 0.290 0.000 1.144 185 N CB -0.020 38.630 38.487 0.270 0.000 1.459 185 N HN 0.736 nan 8.380 nan 0.000 0.632 186 G N 1.078 109.941 108.800 0.105 0.000 2.476 186 G HA2 0.544 4.504 3.960 0.000 0.000 0.269 186 G HA3 0.544 4.504 3.960 0.000 0.000 0.269 186 G C -0.724 174.240 174.900 0.108 0.000 1.195 186 G CA -0.201 44.941 45.100 0.070 0.000 0.843 186 G HN 0.404 nan 8.290 nan 0.000 0.545 187 I N 0.109 120.749 120.570 0.116 0.000 2.787 187 I HA 0.647 4.817 4.170 0.000 0.000 0.294 187 I C -0.863 175.355 176.117 0.168 0.000 1.365 187 I CA -0.706 60.679 61.300 0.141 0.000 1.029 187 I CB 2.006 40.085 38.000 0.132 0.000 1.313 187 I HN 0.851 nan 8.210 nan 0.000 0.431 188 A N 7.039 129.982 122.820 0.205 0.000 2.604 188 A HA 0.749 5.069 4.320 0.000 0.000 0.295 188 A C -2.158 175.571 177.584 0.241 0.000 1.067 188 A CA -0.517 51.664 52.037 0.240 0.000 0.683 188 A CB 1.671 20.825 19.000 0.257 0.000 1.281 188 A HN 0.630 nan 8.150 nan 0.000 0.407 189 L N 1.876 123.217 121.223 0.197 0.000 2.325 189 L HA 0.528 4.868 4.340 0.000 0.000 0.278 189 L C 1.085 178.045 176.870 0.151 0.000 1.023 189 L CA -0.618 54.288 54.840 0.111 0.000 0.811 189 L CB 2.096 44.215 42.059 0.101 0.000 1.249 189 L HN 0.981 nan 8.230 nan 0.000 0.431 190 S N -0.707 115.060 115.700 0.111 0.000 2.596 190 S HA 0.023 4.493 4.470 0.000 0.000 0.260 190 S C 1.293 175.875 174.600 -0.029 0.000 1.336 190 S CA -0.027 58.241 58.200 0.113 0.000 0.993 190 S CB 0.986 64.244 63.200 0.096 0.000 0.923 190 S HN 0.815 nan 8.310 nan 0.000 0.567 191 T N -1.661 112.826 114.554 -0.111 0.000 2.833 191 T HA -0.169 4.181 4.350 0.000 0.000 0.269 191 T C 1.020 175.718 174.700 -0.003 0.000 1.054 191 T CA 1.412 63.395 62.100 -0.195 0.000 1.135 191 T CB -0.848 67.939 68.868 -0.133 0.000 0.869 191 T HN 0.818 nan 8.240 nan 0.000 0.466 192 D N 1.175 121.582 120.400 0.011 0.000 2.339 192 D HA 0.013 4.653 4.640 0.000 0.000 0.217 192 D C 0.653 176.967 176.300 0.024 0.000 1.050 192 D CA 0.065 54.082 54.000 0.028 0.000 0.856 192 D CB -0.715 40.094 40.800 0.015 0.000 0.922 192 D HN 0.662 nan 8.370 nan 0.000 0.518 193 E N -0.677 119.535 120.200 0.020 0.000 2.883 193 E HA -0.225 4.125 4.350 0.000 0.000 0.271 193 E C 0.347 176.922 176.600 -0.041 0.000 1.049 193 E CA 0.604 57.012 56.400 0.014 0.000 0.817 193 E CB -0.673 29.072 29.700 0.074 0.000 1.407 193 E HN 0.241 nan 8.360 nan 0.000 0.434 194 K N -0.227 120.136 120.400 -0.062 0.000 2.358 194 K HA 0.200 4.520 4.320 0.000 0.000 0.197 194 K C 0.278 176.780 176.600 -0.163 0.000 1.025 194 K CA 0.291 56.521 56.287 -0.095 0.000 1.104 194 K CB 1.089 33.548 32.500 -0.068 0.000 0.855 194 K HN 0.017 nan 8.250 nan 0.000 0.531 195 V N 1.993 121.786 119.914 -0.201 0.000 2.588 195 V HA 0.342 4.462 4.120 0.000 0.000 0.304 195 V C -1.137 174.702 176.094 -0.426 0.000 1.042 195 V CA -1.121 60.965 62.300 -0.357 0.000 0.877 195 V CB 2.176 33.749 31.823 -0.418 0.000 0.996 195 V HN -0.034 nan 8.190 nan 0.000 0.425 196 L N 5.140 126.061 121.223 -0.503 0.000 2.313 196 L HA 0.674 5.014 4.340 0.000 0.000 0.283 196 L C -1.295 175.323 176.870 -0.420 0.000 1.013 196 L CA -0.135 54.454 54.840 -0.419 0.000 0.816 196 L CB 1.366 43.160 42.059 -0.441 0.000 1.236 196 L HN 0.642 nan 8.230 nan 0.000 0.419 197 W N 5.022 126.271 121.300 -0.084 0.000 2.469 197 W HA 0.730 5.390 4.660 0.000 0.000 0.320 197 W C -0.807 175.701 176.519 -0.019 0.000 1.086 197 W CA -0.681 56.639 57.345 -0.040 0.000 1.211 197 W CB 1.745 31.194 29.460 -0.018 0.000 1.298 197 W HN 0.212 nan 8.180 nan 0.000 0.525 198 V N 2.323 122.385 119.914 0.247 0.000 2.760 198 V HA 0.545 4.665 4.120 0.000 0.000 0.309 198 V C -0.090 176.137 176.094 0.221 0.000 1.077 198 V CA -1.065 61.327 62.300 0.154 0.000 0.910 198 V CB 1.906 33.730 31.823 0.001 0.000 1.008 198 V HN 0.543 nan 8.190 nan 0.000 0.424 199 T N 0.164 114.825 114.554 0.178 0.000 2.859 199 T HA 0.668 5.018 4.350 0.000 0.000 0.281 199 T C -0.543 174.251 174.700 0.158 0.000 1.005 199 T CA -0.624 61.601 62.100 0.207 0.000 1.025 199 T CB 1.997 70.930 68.868 0.108 0.000 0.977 199 T HN 0.800 nan 8.240 nan 0.000 0.458 200 E N 2.296 122.619 120.200 0.204 0.000 2.183 200 E HA 0.273 4.623 4.350 0.000 0.000 0.250 200 E C 0.535 177.191 176.600 0.093 0.000 0.901 200 E CA -0.589 55.891 56.400 0.133 0.000 0.741 200 E CB 0.622 30.458 29.700 0.227 0.000 1.182 200 E HN 0.771 nan 8.360 nan 0.000 0.425 201 T N 1.720 116.293 114.554 0.032 0.000 2.652 201 T HA -0.210 4.140 4.350 0.000 0.000 0.267 201 T C 1.766 176.484 174.700 0.029 0.000 1.039 201 T CA 2.187 64.294 62.100 0.011 0.000 1.153 201 T CB -0.312 68.549 68.868 -0.013 0.000 0.863 201 T HN 0.658 nan 8.240 nan 0.000 0.428 202 T N -0.623 113.937 114.554 0.011 0.000 3.160 202 T HA 0.446 4.796 4.350 0.000 0.000 0.257 202 T C 1.433 176.188 174.700 0.093 0.000 1.147 202 T CA 0.578 62.710 62.100 0.054 0.000 1.064 202 T CB -0.126 68.771 68.868 0.048 0.000 0.949 202 T HN 0.335 nan 8.240 nan 0.000 0.526 203 A N 0.884 123.765 122.820 0.101 0.000 2.508 203 A HA 0.413 4.733 4.320 0.000 0.000 0.250 203 A C 0.747 178.423 177.584 0.154 0.000 1.208 203 A CA -0.353 51.759 52.037 0.124 0.000 0.960 203 A CB -0.039 19.030 19.000 0.115 0.000 1.099 203 A HN 0.350 nan 8.150 nan 0.000 0.542 204 N N 0.458 119.259 118.700 0.169 0.000 2.714 204 N HA -0.132 4.608 4.740 0.000 0.000 0.253 204 N C -0.653 175.046 175.510 0.316 0.000 1.024 204 N CA 0.975 54.181 53.050 0.261 0.000 0.726 204 N CB -0.822 37.818 38.487 0.255 0.000 0.908 204 N HN 0.704 nan 8.380 nan 0.000 0.542 205 R N -0.104 120.552 120.500 0.260 0.000 2.744 205 R HA 0.563 4.903 4.340 0.000 0.000 0.279 205 R C -0.527 175.877 176.300 0.174 0.000 0.977 205 R CA -0.984 55.107 56.100 -0.014 0.000 0.906 205 R CB 1.721 31.832 30.300 -0.314 0.000 1.197 205 R HN 0.074 nan 8.270 nan 0.000 0.463 206 L N 2.374 123.528 121.223 -0.115 0.000 2.296 206 L HA 0.377 4.717 4.340 0.000 0.000 0.286 206 L C -0.797 175.981 176.870 -0.152 0.000 1.023 206 L CA -0.153 54.697 54.840 0.016 0.000 0.812 206 L CB 0.968 42.856 42.059 -0.284 0.000 1.223 206 L HN 0.525 nan 8.230 nan 0.000 0.421 207 H N 4.825 123.909 119.070 0.022 0.000 2.457 207 H HA 0.445 5.001 4.556 0.000 0.000 0.335 207 H C -0.768 174.539 175.328 -0.034 0.000 1.115 207 H CA -0.699 55.329 56.048 -0.033 0.000 1.219 207 H CB 1.940 31.677 29.762 -0.043 0.000 1.471 207 H HN 0.517 nan 8.280 nan 0.000 0.491 208 R N 3.714 124.169 120.500 -0.076 0.000 2.451 208 R HA 0.398 4.738 4.340 0.000 0.000 0.307 208 R C -1.347 174.767 176.300 -0.310 0.000 0.965 208 R CA -0.574 55.304 56.100 -0.369 0.000 0.865 208 R CB 0.585 30.630 30.300 -0.425 0.000 1.174 208 R HN 0.550 nan 8.270 nan 0.000 0.455 209 I N 3.920 124.266 120.570 -0.373 0.000 2.382 209 I HA 0.364 4.534 4.170 0.000 0.000 0.285 209 I C -0.027 175.909 176.117 -0.301 0.000 1.007 209 I CA -0.797 60.340 61.300 -0.272 0.000 1.142 209 I CB 1.989 39.854 38.000 -0.224 0.000 1.289 209 I HN 0.637 nan 8.210 nan 0.000 0.453 210 A N 8.155 130.837 122.820 -0.231 0.000 2.354 210 A HA 0.688 5.008 4.320 0.000 0.000 0.281 210 A C -0.360 177.125 177.584 -0.166 0.000 1.174 210 A CA -0.216 51.702 52.037 -0.197 0.000 0.828 210 A CB 0.172 19.086 19.000 -0.143 0.000 1.099 210 A HN 0.707 nan 8.150 nan 0.000 0.516 211 L N 2.339 123.462 121.223 -0.167 0.000 2.334 211 L HA 0.400 4.740 4.340 0.000 0.000 0.275 211 L C 0.503 177.308 176.870 -0.109 0.000 1.036 211 L CA -0.902 53.853 54.840 -0.142 0.000 0.807 211 L CB 1.091 43.057 42.059 -0.155 0.000 1.231 211 L HN 0.637 nan 8.230 nan 0.000 0.438 212 E N 0.723 120.865 120.200 -0.098 0.000 2.397 212 E HA -0.006 4.344 4.350 0.000 0.000 0.254 212 E C 0.093 176.649 176.600 -0.073 0.000 1.231 212 E CA -0.264 56.088 56.400 -0.080 0.000 0.954 212 E CB 0.646 30.299 29.700 -0.078 0.000 1.024 212 E HN 0.485 nan 8.360 nan 0.000 0.481 213 D N 0.816 121.181 120.400 -0.057 0.000 2.221 213 D HA -0.171 4.469 4.640 0.000 0.000 0.204 213 D C 1.161 177.427 176.300 -0.057 0.000 0.982 213 D CA 1.160 55.131 54.000 -0.048 0.000 0.857 213 D CB -0.171 40.609 40.800 -0.034 0.000 0.934 213 D HN 0.445 nan 8.370 nan 0.000 0.475 214 D N -0.604 119.755 120.400 -0.069 0.000 2.348 214 D HA -0.021 4.619 4.640 0.000 0.000 0.216 214 D C 1.690 177.908 176.300 -0.137 0.000 0.970 214 D CA 1.108 55.057 54.000 -0.084 0.000 0.889 214 D CB -0.527 40.226 40.800 -0.077 0.000 0.912 214 D HN 0.230 nan 8.370 nan 0.000 0.524 215 G N -0.284 108.439 108.800 -0.129 0.000 2.184 215 G HA2 -0.320 3.640 3.960 0.000 0.000 0.264 215 G HA3 -0.320 3.640 3.960 0.000 0.000 0.264 215 G C 0.974 175.758 174.900 -0.193 0.000 0.975 215 G CA 1.260 46.267 45.100 -0.154 0.000 0.642 215 G HN 1.022 nan 8.290 nan 0.000 0.536 216 V N -4.152 115.655 119.914 -0.178 0.000 3.497 216 V HA 0.466 4.586 4.120 0.000 0.000 0.272 216 V C 0.824 176.859 176.094 -0.098 0.000 1.474 216 V CA 1.034 63.249 62.300 -0.142 0.000 1.025 216 V CB 0.560 32.292 31.823 -0.151 0.000 0.820 216 V HN 0.264 nan 8.190 nan 0.000 0.437 217 T N 3.292 117.786 114.554 -0.100 0.000 2.767 217 T HA 0.639 4.989 4.350 0.000 0.000 0.288 217 T C -0.035 174.601 174.700 -0.108 0.000 0.963 217 T CA 0.016 62.059 62.100 -0.095 0.000 1.019 217 T CB 1.457 70.273 68.868 -0.087 0.000 0.923 217 T HN 0.247 nan 8.240 nan 0.000 0.468 218 I N 3.431 123.932 120.570 -0.116 0.000 2.496 218 I HA 0.105 4.275 4.170 0.000 0.000 0.285 218 I C 1.159 177.194 176.117 -0.136 0.000 1.080 218 I CA -0.508 60.715 61.300 -0.128 0.000 1.404 218 I CB 0.631 38.554 38.000 -0.128 0.000 1.403 218 I HN 0.505 nan 8.210 nan 0.000 0.539 219 Q N 6.624 126.347 119.800 -0.129 0.000 2.474 219 Q HA 0.117 4.457 4.340 0.000 0.000 0.256 219 Q C -2.173 173.717 176.000 -0.183 0.000 1.048 219 Q CA -1.467 54.260 55.803 -0.126 0.000 0.922 219 Q CB -0.083 28.601 28.738 -0.090 0.000 1.288 219 Q HN 0.345 nan 8.270 nan 0.000 0.484 220 P HA -0.115 nan 4.420 nan 0.000 0.262 220 P C -0.921 176.103 177.300 -0.460 0.000 1.182 220 P CA 0.507 63.261 63.100 -0.578 0.000 0.761 220 P CB 0.017 31.398 31.700 -0.532 0.000 0.795 221 F N 0.743 120.667 119.950 -0.042 0.000 3.100 221 F HA -0.238 4.288 4.527 -0.000 0.000 0.284 221 F C 1.573 177.340 175.800 -0.055 0.000 0.875 221 F CA 0.660 58.635 58.000 -0.042 0.000 1.039 221 F CB -2.469 36.510 39.000 -0.034 0.000 1.111 221 F HN 0.470 nan 8.300 nan 0.000 0.575 222 G N -0.218 108.574 108.800 -0.013 0.000 2.712 222 G HA2 0.347 4.307 3.960 0.000 0.000 0.212 222 G HA3 0.347 4.307 3.960 0.000 0.000 0.212 222 G C 0.588 175.445 174.900 -0.071 0.000 1.142 222 G CA 0.457 45.531 45.100 -0.043 0.000 0.789 222 G HN 0.748 nan 8.290 nan 0.000 0.535 223 A N 0.958 123.746 122.820 -0.053 0.000 2.249 223 A HA 0.692 5.012 4.320 0.000 0.000 0.314 223 A C 0.345 177.911 177.584 -0.030 0.000 1.290 223 A CA 0.006 52.010 52.037 -0.055 0.000 0.893 223 A CB 0.518 19.493 19.000 -0.041 0.000 1.165 223 A HN 0.401 nan 8.150 nan 0.000 0.530 224 T N -0.937 113.579 114.554 -0.063 0.000 2.831 224 T HA 0.711 5.061 4.350 0.000 0.000 0.287 224 T C -0.596 174.010 174.700 -0.157 0.000 1.070 224 T CA -0.704 61.350 62.100 -0.078 0.000 1.010 224 T CB 1.125 69.952 68.868 -0.067 0.000 1.264 224 T HN 0.302 nan 8.240 nan 0.000 0.532 225 I N 2.914 123.370 120.570 -0.190 0.000 2.555 225 I HA 0.301 4.471 4.170 0.000 0.000 0.275 225 I C -1.563 174.419 176.117 -0.224 0.000 1.082 225 I CA -2.662 58.441 61.300 -0.329 0.000 1.167 225 I CB 0.760 38.496 38.000 -0.441 0.000 1.312 225 I HN 0.609 nan 8.210 nan 0.000 0.493 226 P HA -0.067 nan 4.420 nan 0.000 0.229 226 P C -0.230 177.006 177.300 -0.108 0.000 1.160 226 P CA 0.911 63.928 63.100 -0.138 0.000 0.777 226 P CB 0.610 32.255 31.700 -0.092 0.000 0.814 227 Y N -0.869 119.194 120.300 -0.395 0.000 2.513 227 Y HA 0.434 4.984 4.550 0.000 0.000 0.340 227 Y C -1.380 174.197 175.900 -0.538 0.000 1.055 227 Y CA -1.436 56.412 58.100 -0.421 0.000 1.020 227 Y CB 1.259 39.352 38.460 -0.611 0.000 1.301 227 Y HN -0.310 nan 8.280 nan 0.000 0.453 228 Y N 5.682 125.507 120.300 -0.791 0.000 2.356 228 Y HA 0.431 4.981 4.550 0.000 0.000 0.334 228 Y C -0.566 174.936 175.900 -0.662 0.000 0.958 228 Y CA -0.690 57.097 58.100 -0.521 0.000 1.196 228 Y CB 0.506 38.767 38.460 -0.331 0.000 1.137 228 Y HN 0.451 nan 8.280 nan 0.000 0.485 229 F N 0.935 120.848 119.950 -0.061 0.000 2.426 229 F HA 0.439 4.966 4.527 0.000 0.000 0.309 229 F C 0.953 176.792 175.800 0.065 0.000 1.246 229 F CA 0.066 58.124 58.000 0.096 0.000 1.229 229 F CB 0.729 39.846 39.000 0.195 0.000 1.255 229 F HN 0.244 nan 8.300 nan 0.000 0.558 230 T N -0.670 114.085 114.554 0.336 0.000 2.868 230 T HA 0.605 4.955 4.350 0.000 0.000 0.306 230 T C -0.763 174.046 174.700 0.182 0.000 1.224 230 T CA 0.049 62.269 62.100 0.199 0.000 1.012 230 T CB 1.164 70.109 68.868 0.128 0.000 1.221 230 T HN 1.334 nan 8.240 nan 0.000 0.499 231 G N 2.078 110.963 108.800 0.142 0.000 2.712 231 G HA2 0.031 3.991 3.960 0.000 0.000 0.686 231 G HA3 0.031 3.991 3.960 0.000 0.000 0.686 231 G C -1.027 173.960 174.900 0.145 0.000 1.181 231 G CA -0.285 44.892 45.100 0.129 0.000 0.762 231 G HN 1.210 nan 8.290 nan 0.000 0.641 232 H N 0.890 119.983 119.070 0.039 0.000 2.610 232 H HA 0.534 5.090 4.556 0.000 0.000 0.336 232 H C 1.506 176.839 175.328 0.008 0.000 1.087 232 H CA 0.633 56.700 56.048 0.031 0.000 1.405 232 H CB 0.876 30.647 29.762 0.015 0.000 1.460 232 H HN 0.565 nan 8.280 nan 0.000 0.538 233 E N 2.791 122.746 120.200 -0.409 0.000 2.099 233 E HA 0.234 4.584 4.350 0.000 0.000 0.191 233 E C 0.544 177.111 176.600 -0.055 0.000 0.962 233 E CA 0.532 56.651 56.400 -0.467 0.000 0.826 233 E CB 0.591 30.033 29.700 -0.429 0.000 0.788 233 E HN 0.780 nan 8.360 nan 0.000 0.461 234 G N 1.212 110.001 108.800 -0.018 0.000 2.315 234 G HA2 0.125 4.085 3.960 0.000 0.000 0.294 234 G HA3 0.125 4.085 3.960 0.000 0.000 0.294 234 G C -3.080 171.755 174.900 -0.109 0.000 1.300 234 G CA -0.999 44.089 45.100 -0.020 0.000 0.843 234 G HN -0.208 nan 8.290 nan 0.000 0.527 235 P HA 0.254 nan 4.420 nan 0.000 0.271 235 P C -0.870 176.345 177.300 -0.143 0.000 1.218 235 P CA 0.373 63.202 63.100 -0.451 0.000 0.780 235 P CB 2.201 33.328 31.700 -0.955 0.000 0.901 236 D N 0.652 120.999 120.400 -0.088 0.000 2.574 236 D HA 0.199 4.839 4.640 0.000 0.000 0.210 236 D C 0.005 176.278 176.300 -0.046 0.000 1.277 236 D CA -0.334 53.657 54.000 -0.015 0.000 1.121 236 D CB 0.596 41.415 40.800 0.031 0.000 1.192 236 D HN 0.250 nan 8.370 nan 0.000 0.602 237 S N -0.700 114.937 115.700 -0.105 0.000 2.584 237 S HA 0.399 4.869 4.470 0.000 0.000 0.270 237 S C 0.389 174.854 174.600 -0.224 0.000 1.346 237 S CA -0.445 57.600 58.200 -0.257 0.000 1.018 237 S CB 0.375 63.146 63.200 -0.715 0.000 0.899 237 S HN 0.587 nan 8.310 nan 0.000 0.542 238 C N -0.175 119.016 119.300 -0.181 0.000 3.241 238 C HA 0.962 5.422 4.460 0.000 0.000 0.312 238 C C -0.285 174.737 174.990 0.055 0.000 1.350 238 C CA -1.210 57.794 59.018 -0.024 0.000 1.415 238 C CB 0.300 28.070 27.740 0.050 0.000 1.770 238 C HN 1.221 nan 8.230 nan 0.000 0.466 239 C N 1.071 120.470 119.300 0.165 0.000 3.318 239 C HA 0.909 5.369 4.460 0.000 0.000 0.322 239 C C -0.519 174.675 174.990 0.340 0.000 1.398 239 C CA -0.631 58.538 59.018 0.252 0.000 1.339 239 C CB 0.551 28.455 27.740 0.274 0.000 1.668 239 C HN 1.414 nan 8.230 nan 0.000 0.462 240 I N -0.145 120.636 120.570 0.352 0.000 3.237 240 I HA 0.946 5.116 4.170 0.000 0.000 0.308 240 I C -0.820 175.532 176.117 0.392 0.000 1.093 240 I CA -0.430 61.089 61.300 0.365 0.000 1.001 240 I CB 1.888 40.001 38.000 0.190 0.000 1.245 240 I HN 0.896 nan 8.210 nan 0.000 0.485 241 D N -0.006 120.585 120.400 0.318 0.000 2.553 241 D HA 0.271 4.911 4.640 0.000 0.000 0.249 241 D C 0.659 176.985 176.300 0.043 0.000 1.062 241 D CA -0.297 53.706 54.000 0.006 0.000 1.085 241 D CB 1.281 42.070 40.800 -0.018 0.000 1.350 241 D HN 0.619 nan 8.370 nan 0.000 0.575 242 S N -1.184 114.500 115.700 -0.027 0.000 2.500 242 S HA -0.143 4.327 4.470 0.000 0.000 0.239 242 S C 0.508 175.146 174.600 0.062 0.000 0.989 242 S CA 0.739 58.971 58.200 0.053 0.000 0.951 242 S CB -0.376 62.837 63.200 0.020 0.000 0.759 242 S HN 0.441 nan 8.310 nan 0.000 0.523 243 D N 1.149 121.600 120.400 0.084 0.000 2.340 243 D HA 0.179 4.819 4.640 0.000 0.000 0.217 243 D C -0.049 176.298 176.300 0.079 0.000 1.081 243 D CA 0.085 54.142 54.000 0.094 0.000 0.842 243 D CB -0.103 40.800 40.800 0.172 0.000 0.934 243 D HN 0.209 nan 8.370 nan 0.000 0.511 244 D N 0.362 120.810 120.400 0.080 0.000 3.041 244 D HA -0.152 4.488 4.640 0.000 0.000 0.220 244 D C -0.340 176.000 176.300 0.066 0.000 1.157 244 D CA 0.486 54.538 54.000 0.086 0.000 0.876 244 D CB -0.980 39.881 40.800 0.100 0.000 1.107 244 D HN 0.297 nan 8.370 nan 0.000 0.422 245 N N 0.518 119.259 118.700 0.068 0.000 2.513 245 N HA 0.382 5.122 4.740 0.000 0.000 0.274 245 N C 0.079 175.552 175.510 -0.062 0.000 1.189 245 N CA -0.223 52.797 53.050 -0.050 0.000 0.975 245 N CB 1.256 39.695 38.487 -0.080 0.000 1.157 245 N HN 0.171 nan 8.380 nan 0.000 0.465 246 L N 2.281 123.349 121.223 -0.257 0.000 2.313 246 L HA 0.395 4.735 4.340 0.000 0.000 0.283 246 L C -1.442 175.349 176.870 -0.133 0.000 1.013 246 L CA -0.558 54.150 54.840 -0.220 0.000 0.816 246 L CB 0.537 42.207 42.059 -0.648 0.000 1.236 246 L HN 0.391 nan 8.230 nan 0.000 0.419 247 Y N 4.467 124.809 120.300 0.070 0.000 2.342 247 Y HA 0.577 5.127 4.550 0.000 0.000 0.338 247 Y C -0.293 175.649 175.900 0.071 0.000 0.965 247 Y CA -0.858 57.293 58.100 0.085 0.000 1.159 247 Y CB 1.667 40.163 38.460 0.061 0.000 1.157 247 Y HN 0.246 nan 8.280 nan 0.000 0.486 248 V N 3.798 123.841 119.914 0.216 0.000 2.378 248 V HA 0.592 4.712 4.120 0.000 0.000 0.288 248 V C 0.108 176.253 176.094 0.085 0.000 1.016 248 V CA -1.088 61.306 62.300 0.156 0.000 0.840 248 V CB 1.156 33.141 31.823 0.270 0.000 0.994 248 V HN 0.885 nan 8.190 nan 0.000 0.431 249 A N 7.202 130.038 122.820 0.026 0.000 2.450 249 A HA 0.664 4.984 4.320 0.000 0.000 0.255 249 A C 0.047 177.628 177.584 -0.004 0.000 1.096 249 A CA -0.226 51.824 52.037 0.021 0.000 0.778 249 A CB 0.128 19.141 19.000 0.022 0.000 1.031 249 A HN 0.691 nan 8.150 nan 0.000 0.494 250 M N 3.414 123.014 119.600 0.001 0.000 2.055 250 M HA 0.145 4.625 4.480 0.000 0.000 0.347 250 M C -0.714 175.601 176.300 0.025 0.000 1.123 250 M CA -0.596 54.689 55.300 -0.025 0.000 1.035 250 M CB 0.135 32.722 32.600 -0.021 0.000 1.484 250 M HN 0.675 nan 8.290 nan 0.000 0.428 251 Y N 2.363 122.617 120.300 -0.077 0.000 2.632 251 Y HA 0.329 4.879 4.550 0.000 0.000 0.329 251 Y C 1.358 177.205 175.900 -0.088 0.000 1.174 251 Y CA 1.914 59.979 58.100 -0.058 0.000 1.469 251 Y CB 0.433 38.868 38.460 -0.041 0.000 1.242 251 Y HN 1.001 nan 8.280 nan 0.000 0.540 252 G N 4.266 112.676 108.800 -0.651 0.000 2.179 252 G HA2 -0.303 3.657 3.960 0.000 0.000 0.260 252 G HA3 -0.303 3.657 3.960 0.000 0.000 0.260 252 G C 0.685 175.454 174.900 -0.219 0.000 0.977 252 G CA 0.591 45.383 45.100 -0.514 0.000 0.641 252 G HN 0.645 nan 8.290 nan 0.000 0.533 253 Q N -0.452 119.262 119.800 -0.142 0.000 2.217 253 Q HA 0.416 4.756 4.340 0.000 0.000 0.217 253 Q C 1.592 177.559 176.000 -0.054 0.000 0.844 253 Q CA 0.196 55.962 55.803 -0.061 0.000 0.957 253 Q CB 1.015 29.741 28.738 -0.019 0.000 1.127 253 Q HN 1.449 nan 8.270 nan 0.000 0.503 254 G N 3.106 111.861 108.800 -0.076 0.000 2.366 254 G HA2 -0.322 3.638 3.960 0.000 0.000 0.299 254 G HA3 -0.322 3.638 3.960 0.000 0.000 0.299 254 G C -0.082 174.774 174.900 -0.073 0.000 1.020 254 G CA 1.093 46.146 45.100 -0.079 0.000 1.026 254 G HN 0.441 nan 8.290 nan 0.000 0.512 255 R N -2.962 117.510 120.500 -0.048 0.000 2.728 255 R HA 0.748 5.088 4.340 0.000 0.000 0.274 255 R C -1.583 174.713 176.300 -0.008 0.000 1.030 255 R CA -1.143 54.936 56.100 -0.034 0.000 0.876 255 R CB 1.207 31.498 30.300 -0.014 0.000 1.259 255 R HN 0.415 nan 8.270 nan 0.000 0.468 256 V N 1.797 121.711 119.914 0.000 0.000 2.638 256 V HA 0.465 4.585 4.120 0.000 0.000 0.306 256 V C -0.565 175.537 176.094 0.014 0.000 1.052 256 V CA -0.775 61.542 62.300 0.029 0.000 0.885 256 V CB 1.787 33.638 31.823 0.047 0.000 0.999 256 V HN 0.533 nan 8.190 nan 0.000 0.424 257 L N 4.570 125.810 121.223 0.029 0.000 2.322 257 L HA 0.722 5.062 4.340 0.000 0.000 0.279 257 L C -0.724 175.996 176.870 -0.251 0.000 1.036 257 L CA -0.783 53.989 54.840 -0.115 0.000 0.807 257 L CB 2.094 44.136 42.059 -0.028 0.000 1.226 257 L HN 0.377 nan 8.230 nan 0.000 0.433 258 V N 2.570 122.183 119.914 -0.501 0.000 2.495 258 V HA 0.500 4.620 4.120 0.000 0.000 0.298 258 V C -0.652 174.964 176.094 -0.795 0.000 1.031 258 V CA -0.558 61.415 62.300 -0.545 0.000 0.871 258 V CB 1.650 33.254 31.823 -0.366 0.000 0.988 258 V HN 0.391 nan 8.190 nan 0.000 0.432 259 F N 2.551 122.273 119.950 -0.380 0.000 2.561 259 F HA 0.577 5.104 4.527 0.000 0.000 0.321 259 F C 0.480 176.076 175.800 -0.341 0.000 1.065 259 F CA -0.895 56.892 58.000 -0.356 0.000 0.934 259 F CB 1.649 40.389 39.000 -0.435 0.000 1.215 259 F HN 0.641 nan 8.300 nan 0.000 0.471 260 N N 0.783 119.457 118.700 -0.043 0.000 2.364 260 N HA 0.161 4.902 4.740 0.000 0.000 0.264 260 N C 0.597 176.126 175.510 0.031 0.000 1.263 260 N CA -0.685 52.331 53.050 -0.057 0.000 0.959 260 N CB 0.268 38.727 38.487 -0.046 0.000 1.204 260 N HN 0.682 nan 8.380 nan 0.000 0.550 261 K N -0.596 119.849 120.400 0.075 0.000 2.218 261 K HA -0.147 4.173 4.320 0.000 0.000 0.205 261 K C 1.037 177.846 176.600 0.349 0.000 1.046 261 K CA 1.276 57.685 56.287 0.203 0.000 0.933 261 K CB -0.201 32.377 32.500 0.131 0.000 0.728 261 K HN 0.423 nan 8.250 nan 0.000 0.454 262 R N 0.052 120.727 120.500 0.292 0.000 2.317 262 R HA 0.079 4.419 4.340 0.000 0.000 0.208 262 R C 0.614 177.188 176.300 0.456 0.000 0.914 262 R CA 0.435 56.755 56.100 0.367 0.000 1.060 262 R CB 0.534 31.030 30.300 0.326 0.000 1.015 262 R HN 0.575 nan 8.270 nan 0.000 0.498 263 G N 0.309 109.350 108.800 0.401 0.000 2.141 263 G HA2 -0.293 3.667 3.960 0.000 0.000 0.231 263 G HA3 -0.293 3.667 3.960 0.000 0.000 0.231 263 G C -0.303 174.645 174.900 0.080 0.000 0.984 263 G CA -0.330 44.882 45.100 0.186 0.000 0.660 263 G HN 0.301 nan 8.290 nan 0.000 0.525 264 Y N 1.351 121.725 120.300 0.124 0.000 2.334 264 Y HA 0.498 5.048 4.550 0.000 0.000 0.328 264 Y C -1.583 174.335 175.900 0.031 0.000 1.130 264 Y CA -2.170 55.991 58.100 0.102 0.000 1.163 264 Y CB 1.643 40.130 38.460 0.046 0.000 1.207 264 Y HN -0.011 nan 8.280 nan 0.000 0.471 265 P HA 0.071 nan 4.420 nan 0.000 0.271 265 P C 0.087 177.257 177.300 -0.217 0.000 1.220 265 P CA 0.430 63.263 63.100 -0.445 0.000 0.768 265 P CB 0.949 32.360 31.700 -0.482 0.000 0.848 266 I N -0.025 120.377 120.570 -0.281 0.000 4.557 266 I HA 0.523 4.693 4.170 0.000 0.000 0.333 266 I C 0.377 176.515 176.117 0.035 0.000 1.332 266 I CA -0.301 60.921 61.300 -0.130 0.000 1.240 266 I CB 0.941 38.788 38.000 -0.256 0.000 1.312 266 I HN 0.317 nan 8.210 nan 0.000 0.457 267 G N 1.062 109.835 108.800 -0.045 0.000 2.677 267 G HA2 0.614 4.574 3.960 0.000 0.000 0.291 267 G HA3 0.614 4.574 3.960 0.000 0.000 0.291 267 G C -2.148 172.700 174.900 -0.087 0.000 1.435 267 G CA -0.451 44.683 45.100 0.056 0.000 0.826 267 G HN 0.183 nan 8.290 nan 0.000 0.491 268 Q N 0.003 119.769 119.800 -0.056 0.000 2.268 268 Q HA 0.579 4.919 4.340 0.000 0.000 0.266 268 Q C -1.676 174.297 176.000 -0.046 0.000 1.006 268 Q CA -0.627 55.142 55.803 -0.057 0.000 0.824 268 Q CB 2.091 30.805 28.738 -0.039 0.000 1.306 268 Q HN 0.527 nan 8.270 nan 0.000 0.424 269 I N 4.975 125.522 120.570 -0.039 0.000 2.382 269 I HA 0.365 4.535 4.170 0.000 0.000 0.286 269 I C -0.651 175.436 176.117 -0.050 0.000 1.002 269 I CA -0.658 60.615 61.300 -0.044 0.000 1.135 269 I CB 1.327 39.305 38.000 -0.037 0.000 1.288 269 I HN 0.460 nan 8.210 nan 0.000 0.448 270 L N 6.031 127.219 121.223 -0.059 0.000 2.343 270 L HA 0.515 4.855 4.340 0.000 0.000 0.275 270 L C -0.304 176.484 176.870 -0.136 0.000 1.056 270 L CA -0.914 53.880 54.840 -0.075 0.000 0.804 270 L CB 1.356 43.384 42.059 -0.052 0.000 1.203 270 L HN 0.375 nan 8.230 nan 0.000 0.440 271 I N 3.016 123.473 120.570 -0.189 0.000 2.331 271 I HA 0.306 4.476 4.170 0.000 0.000 0.292 271 I C -2.074 173.882 176.117 -0.268 0.000 0.998 271 I CA -2.576 58.498 61.300 -0.376 0.000 1.267 271 I CB 1.001 38.740 38.000 -0.435 0.000 1.386 271 I HN 0.213 nan 8.210 nan 0.000 0.476 272 P HA 0.130 nan 4.420 nan 0.000 0.264 272 P C 0.873 178.146 177.300 -0.046 0.000 1.183 272 P CA 0.796 63.843 63.100 -0.088 0.000 0.763 272 P CB 0.551 32.252 31.700 0.002 0.000 0.807 273 G N 3.359 112.161 108.800 0.003 0.000 2.217 273 G HA2 -0.326 3.634 3.960 0.000 0.000 0.246 273 G HA3 -0.326 3.634 3.960 0.000 0.000 0.246 273 G C 1.273 176.224 174.900 0.086 0.000 0.990 273 G CA 0.395 45.535 45.100 0.068 0.000 0.627 273 G HN 0.647 nan 8.290 nan 0.000 0.522 274 R N 0.415 120.925 120.500 0.016 0.000 2.103 274 R HA -0.087 4.253 4.340 0.000 0.000 0.242 274 R C 1.585 177.890 176.300 0.009 0.000 1.142 274 R CA 1.937 58.037 56.100 0.000 0.000 0.960 274 R CB -0.657 29.625 30.300 -0.031 0.000 0.858 274 R HN 0.284 nan 8.270 nan 0.000 0.439 275 D N 1.060 121.471 120.400 0.017 0.000 2.182 275 D HA -0.128 4.512 4.640 0.000 0.000 0.201 275 D C 0.899 177.212 176.300 0.022 0.000 0.986 275 D CA 1.286 55.297 54.000 0.017 0.000 0.847 275 D CB -0.050 40.762 40.800 0.020 0.000 0.942 275 D HN 0.440 nan 8.370 nan 0.000 0.467 276 E N -0.944 119.287 120.200 0.051 0.000 2.463 276 E HA 0.317 4.667 4.350 0.000 0.000 0.193 276 E C 1.196 177.756 176.600 -0.066 0.000 1.041 276 E CA 0.278 56.708 56.400 0.051 0.000 0.879 276 E CB 0.449 30.256 29.700 0.178 0.000 0.997 276 E HN 0.204 nan 8.360 nan 0.000 0.478 277 G N 0.857 109.615 108.800 -0.070 0.000 2.143 277 G HA2 -0.260 3.700 3.960 0.000 0.000 0.249 277 G HA3 -0.260 3.700 3.960 0.000 0.000 0.249 277 G C -0.119 174.653 174.900 -0.214 0.000 0.981 277 G CA -0.169 44.845 45.100 -0.144 0.000 0.665 277 G HN 0.363 nan 8.290 nan 0.000 0.528 278 H N -0.322 118.745 119.070 -0.004 0.000 2.472 278 H HA 0.436 4.992 4.556 0.000 0.000 0.335 278 H C 1.559 176.883 175.328 -0.008 0.000 1.136 278 H CA 0.122 56.173 56.048 0.005 0.000 1.264 278 H CB 0.925 30.697 29.762 0.017 0.000 1.486 278 H HN 0.187 nan 8.280 nan 0.000 0.517 279 M N 2.293 121.981 119.600 0.146 0.000 2.393 279 M HA -0.243 4.237 4.480 0.000 0.000 0.201 279 M C 0.722 177.023 176.300 0.001 0.000 0.403 279 M CA 0.396 55.747 55.300 0.084 0.000 0.471 279 M CB -1.903 30.746 32.600 0.081 0.000 1.669 279 M HN 0.611 nan 8.290 nan 0.000 0.864 280 L N -0.903 120.303 121.223 -0.030 0.000 2.291 280 L HA -0.079 4.261 4.340 0.000 0.000 0.214 280 L C 1.527 178.302 176.870 -0.158 0.000 1.120 280 L CA 0.840 55.622 54.840 -0.096 0.000 0.799 280 L CB -0.227 41.761 42.059 -0.118 0.000 0.925 280 L HN 0.346 nan 8.230 nan 0.000 0.446 281 R N 1.205 121.634 120.500 -0.118 0.000 4.556 281 R HA 0.064 4.404 4.340 0.000 0.000 0.197 281 R C 0.209 176.559 176.300 0.083 0.000 1.791 281 R CA -0.205 55.832 56.100 -0.104 0.000 1.526 281 R CB -0.367 29.963 30.300 0.049 0.000 1.410 281 R HN 0.186 nan 8.270 nan 0.000 0.826 282 S N -0.300 115.427 115.700 0.045 0.000 2.430 282 S HA 0.052 4.522 4.470 0.000 0.000 0.282 282 S C 1.289 175.984 174.600 0.158 0.000 1.186 282 S CA -0.639 57.612 58.200 0.085 0.000 1.060 282 S CB 1.313 64.524 63.200 0.018 0.000 0.966 282 S HN 0.470 nan 8.310 nan 0.000 0.501 283 T N -0.806 113.855 114.554 0.178 0.000 3.000 283 T HA 0.257 4.607 4.350 0.000 0.000 0.248 283 T C 0.183 174.965 174.700 0.136 0.000 1.034 283 T CA 0.135 62.339 62.100 0.173 0.000 1.060 283 T CB -0.329 68.635 68.868 0.160 0.000 0.983 283 T HN 0.774 nan 8.240 nan 0.000 0.482 284 H N 1.468 120.571 119.070 0.055 0.000 3.029 284 H HA 0.538 5.094 4.556 0.000 0.000 0.358 284 H C -3.180 172.162 175.328 0.024 0.000 1.129 284 H CA -1.468 54.604 56.048 0.040 0.000 1.230 284 H CB 2.985 32.764 29.762 0.028 0.000 1.827 284 H HN 0.029 nan 8.280 nan 0.000 0.530 285 P HA 0.334 nan 4.420 nan 0.000 0.301 285 P C -1.624 175.745 177.300 0.115 0.000 1.361 285 P CA -0.901 62.232 63.100 0.055 0.000 0.994 285 P CB 3.037 34.730 31.700 -0.010 0.000 1.234 286 Q N 1.273 121.045 119.800 -0.046 0.000 2.468 286 Q HA 0.494 4.834 4.340 0.000 0.000 0.263 286 Q C -1.933 174.050 176.000 -0.029 0.000 0.979 286 Q CA -0.293 55.567 55.803 0.095 0.000 0.932 286 Q CB 1.109 30.016 28.738 0.282 0.000 1.462 286 Q HN 0.235 nan 8.270 nan 0.000 0.403 287 F N 2.676 122.651 119.950 0.041 0.000 2.385 287 F HA 0.494 5.021 4.527 0.000 0.000 0.336 287 F C 0.577 176.092 175.800 -0.476 0.000 1.100 287 F CA -0.585 57.314 58.000 -0.168 0.000 1.116 287 F CB 0.822 39.701 39.000 -0.202 0.000 1.166 287 F HN 0.421 nan 8.300 nan 0.000 0.511 288 I N 4.799 125.096 120.570 -0.455 0.000 2.533 288 I HA 0.091 4.261 4.170 0.000 0.000 0.284 288 I C -2.068 173.686 176.117 -0.604 0.000 1.109 288 I CA -1.670 59.049 61.300 -0.969 0.000 1.412 288 I CB 0.361 38.071 38.000 -0.483 0.000 1.396 288 I HN 0.258 nan 8.210 nan 0.000 0.543 289 P HA -0.067 nan 4.420 nan 0.000 0.263 289 P C 0.760 177.837 177.300 -0.372 0.000 1.175 289 P CA 0.805 63.597 63.100 -0.514 0.000 0.761 289 P CB 0.424 31.803 31.700 -0.535 0.000 0.794 290 G N 1.379 109.969 108.800 -0.350 0.000 2.155 290 G HA2 -0.212 3.748 3.960 0.000 0.000 0.257 290 G HA3 -0.212 3.748 3.960 0.000 0.000 0.257 290 G C 0.280 175.070 174.900 -0.183 0.000 0.983 290 G CA 0.548 45.503 45.100 -0.242 0.000 0.676 290 G HN 0.887 nan 8.290 nan 0.000 0.528 291 T N -3.097 111.343 114.554 -0.191 0.000 2.838 291 T HA 0.605 4.955 4.350 0.000 0.000 0.292 291 T C 0.516 175.142 174.700 -0.123 0.000 1.113 291 T CA 0.172 62.192 62.100 -0.134 0.000 1.008 291 T CB 1.590 70.392 68.868 -0.111 0.000 1.259 291 T HN 0.507 nan 8.240 nan 0.000 0.520 292 N N -0.232 118.430 118.700 -0.063 0.000 2.238 292 N HA 0.061 4.801 4.740 0.000 0.000 0.222 292 N C 0.019 175.632 175.510 0.172 0.000 1.133 292 N CA -0.455 52.600 53.050 0.008 0.000 0.854 292 N CB 0.184 38.642 38.487 -0.049 0.000 1.041 292 N HN 0.782 nan 8.380 nan 0.000 0.510 293 Q N 1.140 120.987 119.800 0.078 0.000 2.314 293 Q HA 0.257 4.597 4.340 0.000 0.000 0.257 293 Q C -1.187 174.713 176.000 -0.168 0.000 0.975 293 Q CA -0.664 55.098 55.803 -0.069 0.000 0.933 293 Q CB 0.715 29.364 28.738 -0.148 0.000 1.195 293 Q HN 0.287 nan 8.270 nan 0.000 0.426 294 L N 5.371 126.371 121.223 -0.372 0.000 2.307 294 L HA 0.436 4.776 4.340 0.000 0.000 0.282 294 L C -1.096 175.504 176.870 -0.449 0.000 1.051 294 L CA -0.323 54.106 54.840 -0.685 0.000 0.804 294 L CB 1.042 42.565 42.059 -0.894 0.000 1.197 294 L HN 0.590 nan 8.230 nan 0.000 0.431 295 I N 6.218 126.564 120.570 -0.374 0.000 2.441 295 I HA 0.425 4.595 4.170 0.000 0.000 0.295 295 I C -0.260 175.779 176.117 -0.130 0.000 0.994 295 I CA -0.427 60.707 61.300 -0.277 0.000 1.144 295 I CB 1.504 39.356 38.000 -0.246 0.000 1.314 295 I HN 0.526 nan 8.210 nan 0.000 0.445 296 I N 5.347 125.901 120.570 -0.027 0.000 2.499 296 I HA 0.317 4.488 4.170 0.000 0.000 0.288 296 I C -0.215 175.994 176.117 0.154 0.000 1.048 296 I CA -0.607 60.729 61.300 0.061 0.000 1.062 296 I CB 2.052 40.088 38.000 0.060 0.000 1.238 296 I HN 0.621 nan 8.210 nan 0.000 0.426 297 C N 2.887 122.272 119.300 0.141 0.000 2.365 297 C HA 0.908 5.368 4.460 0.000 0.000 0.351 297 C C 0.254 175.351 174.990 0.179 0.000 1.240 297 C CA -0.424 58.685 59.018 0.152 0.000 2.062 297 C CB 0.843 28.638 27.740 0.092 0.000 2.387 297 C HN 0.832 nan 8.230 nan 0.000 0.537 298 S N 1.344 117.171 115.700 0.211 0.000 2.656 298 S HA 0.844 5.314 4.470 0.000 0.000 0.273 298 S C -1.317 173.389 174.600 0.176 0.000 1.168 298 S CA -0.537 57.778 58.200 0.191 0.000 0.817 298 S CB 1.694 65.005 63.200 0.185 0.000 1.146 298 S HN 1.226 nan 8.310 nan 0.000 0.475 299 N N 0.075 118.864 118.700 0.148 0.000 2.610 299 N HA 0.469 5.209 4.740 0.000 0.000 0.264 299 N C -1.793 173.792 175.510 0.125 0.000 1.348 299 N CA -0.626 52.503 53.050 0.132 0.000 0.819 299 N CB 1.461 40.021 38.487 0.120 0.000 1.521 299 N HN 0.330 nan 8.380 nan 0.000 0.497 300 D N 0.366 120.841 120.400 0.126 0.000 2.755 300 D HA 0.371 5.011 4.640 0.000 0.000 0.257 300 D C 0.712 177.081 176.300 0.115 0.000 1.291 300 D CA -0.374 53.705 54.000 0.132 0.000 0.836 300 D CB -0.249 40.657 40.800 0.177 0.000 1.059 300 D HN 0.638 nan 8.370 nan 0.000 0.486 301 I N 0.197 120.837 120.570 0.116 0.000 2.248 301 I HA -0.275 3.895 4.170 0.000 0.000 0.248 301 I C 1.898 178.068 176.117 0.088 0.000 1.107 301 I CA 1.189 62.559 61.300 0.117 0.000 1.373 301 I CB 0.057 38.157 38.000 0.166 0.000 1.055 301 I HN 0.159 nan 8.210 nan 0.000 0.418 302 E N 0.090 120.331 120.200 0.069 0.000 2.204 302 E HA -0.176 4.174 4.350 0.000 0.000 0.195 302 E C 1.539 178.147 176.600 0.012 0.000 0.990 302 E CA 0.984 57.403 56.400 0.033 0.000 0.821 302 E CB 0.031 29.734 29.700 0.004 0.000 0.750 302 E HN 0.415 nan 8.360 nan 0.000 0.477 303 M N -0.913 118.704 119.600 0.027 0.000 2.405 303 M HA 0.223 4.703 4.480 0.000 0.000 0.292 303 M C 0.906 177.258 176.300 0.088 0.000 1.111 303 M CA 0.306 55.623 55.300 0.028 0.000 0.979 303 M CB 0.706 33.297 32.600 -0.014 0.000 1.426 303 M HN 0.190 nan 8.290 nan 0.000 0.509 304 G N 0.889 109.735 108.800 0.078 0.000 2.160 304 G HA2 -0.193 3.767 3.960 0.000 0.000 0.251 304 G HA3 -0.193 3.767 3.960 0.000 0.000 0.251 304 G C 0.455 175.405 174.900 0.084 0.000 1.008 304 G CA 0.139 45.284 45.100 0.074 0.000 0.724 304 G HN 0.640 nan 8.290 nan 0.000 0.514 305 G N -0.874 107.989 108.800 0.106 0.000 2.583 305 G HA2 0.811 4.771 3.960 0.000 0.000 0.280 305 G HA3 0.811 4.771 3.960 0.000 0.000 0.280 305 G C 0.818 175.763 174.900 0.076 0.000 1.376 305 G CA 0.058 45.216 45.100 0.096 0.000 1.043 305 G HN 1.104 nan 8.290 nan 0.000 0.538 306 G N -1.312 107.524 108.800 0.059 0.000 2.606 306 G HA2 0.477 4.437 3.960 0.000 0.000 0.262 306 G HA3 0.477 4.437 3.960 0.000 0.000 0.262 306 G C -0.579 174.349 174.900 0.048 0.000 1.394 306 G CA -0.222 44.901 45.100 0.039 0.000 1.044 306 G HN 0.713 nan 8.290 nan 0.000 0.553 307 S N -0.310 115.395 115.700 0.010 0.000 2.552 307 S HA 0.575 5.045 4.470 0.000 0.000 0.314 307 S C -0.577 173.996 174.600 -0.045 0.000 1.099 307 S CA -0.359 57.843 58.200 0.004 0.000 1.070 307 S CB 1.504 64.689 63.200 -0.026 0.000 0.998 307 S HN 0.591 nan 8.310 nan 0.000 0.474 308 M N 3.650 123.241 119.600 -0.015 0.000 2.518 308 M HA 0.607 5.087 4.480 0.000 0.000 0.300 308 M C -2.222 173.994 176.300 -0.139 0.000 1.175 308 M CA -0.616 54.596 55.300 -0.147 0.000 0.890 308 M CB 1.360 33.789 32.600 -0.284 0.000 1.710 308 M HN 0.586 nan 8.290 nan 0.000 0.453 309 L N 4.589 125.695 121.223 -0.196 0.000 2.296 309 L HA 0.513 4.853 4.340 0.000 0.000 0.286 309 L C -1.402 175.380 176.870 -0.146 0.000 1.023 309 L CA -0.647 54.185 54.840 -0.014 0.000 0.812 309 L CB 1.002 43.187 42.059 0.210 0.000 1.223 309 L HN 0.695 nan 8.230 nan 0.000 0.421 310 Y N 0.979 121.339 120.300 0.100 0.000 2.602 310 Y HA 0.652 5.202 4.550 0.000 0.000 0.330 310 Y C 0.510 176.396 175.900 -0.023 0.000 1.114 310 Y CA -0.561 57.581 58.100 0.071 0.000 1.182 310 Y CB 2.261 40.738 38.460 0.027 0.000 1.305 310 Y HN 0.419 nan 8.280 nan 0.000 0.502 311 T N 1.001 115.625 114.554 0.116 0.000 2.889 311 T HA 0.729 5.079 4.350 0.000 0.000 0.315 311 T C -1.704 172.961 174.700 -0.057 0.000 1.291 311 T CA -0.475 61.572 62.100 -0.088 0.000 1.028 311 T CB 0.854 69.551 68.868 -0.285 0.000 1.235 311 T HN 0.864 nan 8.240 nan 0.000 0.491 312 V N 1.047 120.881 119.914 -0.132 0.000 3.253 312 V HA 0.732 4.853 4.120 0.000 0.000 0.300 312 V C -1.608 174.388 176.094 -0.164 0.000 1.398 312 V CA -1.271 60.956 62.300 -0.122 0.000 1.067 312 V CB 2.094 33.848 31.823 -0.115 0.000 1.102 312 V HN 0.812 nan 8.190 nan 0.000 0.455 313 N N 1.292 119.890 118.700 -0.170 0.000 2.419 313 N HA 0.652 5.392 4.740 0.000 0.000 0.277 313 N C 0.226 175.617 175.510 -0.198 0.000 1.006 313 N CA 0.462 53.413 53.050 -0.166 0.000 0.923 313 N CB 1.961 40.334 38.487 -0.190 0.000 1.140 313 N HN 1.222 nan 8.380 nan 0.000 0.488 314 G N 0.365 109.149 108.800 -0.027 0.000 2.563 314 G HA2 0.241 4.201 3.960 0.000 0.000 0.283 314 G HA3 0.241 4.201 3.960 0.000 0.000 0.283 314 G C 0.598 175.442 174.900 -0.094 0.000 1.309 314 G CA -0.371 44.775 45.100 0.078 0.000 1.022 314 G HN 0.472 nan 8.290 nan 0.000 0.501 315 F N 0.551 120.543 119.950 0.071 0.000 2.293 315 F HA 0.295 4.823 4.527 0.000 0.000 0.300 315 F C 1.653 177.378 175.800 -0.125 0.000 1.086 315 F CA 1.552 59.418 58.000 -0.223 0.000 1.375 315 F CB 0.073 38.855 39.000 -0.363 0.000 1.045 315 F HN 0.526 nan 8.300 nan 0.000 0.516 316 A N -0.954 121.950 122.820 0.140 0.000 2.581 316 A HA 0.490 4.810 4.320 0.000 0.000 0.290 316 A C -0.713 176.737 177.584 -0.223 0.000 1.119 316 A CA -1.056 50.991 52.037 0.017 0.000 0.670 316 A CB 0.751 19.811 19.000 0.100 0.000 1.280 316 A HN -0.053 nan 8.150 nan 0.000 0.425 317 K N 0.463 120.729 120.400 -0.223 0.000 2.414 317 K HA 0.352 4.672 4.320 0.000 0.000 0.272 317 K C 0.840 177.076 176.600 -0.607 0.000 0.993 317 K CA 0.595 56.669 56.287 -0.355 0.000 0.964 317 K CB 0.430 32.807 32.500 -0.205 0.000 0.925 317 K HN 0.875 nan 8.250 nan 0.000 0.487 318 G N 0.982 109.303 108.800 -0.799 0.000 2.614 318 G HA2 -0.079 3.881 3.960 0.000 0.000 0.239 318 G HA3 -0.079 3.881 3.960 0.000 0.000 0.239 318 G C -0.626 174.124 174.900 -0.250 0.000 1.240 318 G CA -0.134 44.523 45.100 -0.737 0.000 0.842 318 G HN 0.700 nan 8.290 nan 0.000 0.584 319 H N 0.297 119.282 119.070 -0.142 0.000 2.610 319 H HA 0.252 4.808 4.556 0.000 0.000 0.336 319 H C 0.298 175.659 175.328 0.056 0.000 1.087 319 H CA -0.343 55.699 56.048 -0.011 0.000 1.405 319 H CB 0.914 30.726 29.762 0.083 0.000 1.460 319 H HN 0.207 nan 8.280 nan 0.000 0.538 320 Q N 4.061 123.529 119.800 -0.553 0.000 2.513 320 Q HA 0.102 4.442 4.340 0.000 0.000 0.227 320 Q C 0.078 175.916 176.000 -0.270 0.000 1.257 320 Q CA -0.118 55.493 55.803 -0.320 0.000 0.915 320 Q CB -0.182 28.425 28.738 -0.218 0.000 1.507 320 Q HN 0.782 nan 8.270 nan 0.000 0.543 321 S N 0.403 116.203 115.700 0.168 0.000 2.626 321 S HA 0.139 4.609 4.470 0.000 0.000 0.257 321 S C 1.048 175.800 174.600 0.253 0.000 1.288 321 S CA -0.684 57.675 58.200 0.264 0.000 0.980 321 S CB 0.348 63.776 63.200 0.380 0.000 0.975 321 S HN 0.536 nan 8.310 nan 0.000 0.577 322 F N 2.500 122.488 119.950 0.063 0.000 2.141 322 F HA -0.210 4.317 4.527 0.000 0.000 0.300 322 F C 2.736 178.389 175.800 -0.245 0.000 1.079 322 F CA 2.328 60.275 58.000 -0.088 0.000 1.264 322 F CB -0.673 38.238 39.000 -0.147 0.000 1.011 322 F HN 0.758 nan 8.300 nan 0.000 0.487 323 Q N -0.780 118.752 119.800 -0.446 0.000 2.437 323 Q HA -0.197 4.143 4.340 0.000 0.000 0.210 323 Q C 1.330 176.902 176.000 -0.715 0.000 0.972 323 Q CA 1.540 56.924 55.803 -0.700 0.000 0.903 323 Q CB -1.211 27.116 28.738 -0.686 0.000 0.967 323 Q HN 0.536 nan 8.270 nan 0.000 0.486 324 F N 0.864 120.735 119.950 -0.131 0.000 2.678 324 F HA 0.283 4.810 4.527 0.000 0.000 0.305 324 F C 1.217 176.947 175.800 -0.116 0.000 1.090 324 F CA -0.766 57.176 58.000 -0.097 0.000 1.272 324 F CB 0.314 39.277 39.000 -0.061 0.000 1.060 324 F HN 0.021 nan 8.300 nan 0.000 0.576 325 Q N 1.798 121.553 119.800 -0.075 0.000 2.474 325 Q HA 0.267 4.607 4.340 0.000 0.000 0.256 325 Q C 0.143 176.106 176.000 -0.061 0.000 1.048 325 Q CA -0.044 55.723 55.803 -0.059 0.000 0.922 325 Q CB 0.685 29.355 28.738 -0.114 0.000 1.288 325 Q HN 0.274 nan 8.270 nan 0.000 0.484 326 L N 0.000 121.216 121.223 -0.012 0.000 2.949 326 L HA 0.000 4.340 4.340 0.000 0.000 0.249 326 L CA 0.000 54.837 54.840 -0.006 0.000 0.813 326 L CB 0.000 42.042 42.059 -0.029 0.000 0.961 326 L HN 0.000 nan 8.230 nan 0.000 0.502