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 2dg0_1_E DATA FIRST_RESID 6 DATA SEQUENCE QDLPTLFYSG KSNSAVPIIS ESELQTITAE PWLEISKKGL QLEGLNFDRQ DATA SEQUENCE GQLFLLDVFE GNIFKINPET KEIKRPFVSH KANPAAIKIH KDGRLFVCYL DATA SEQUENCE GDFKSTGGIF AATENGDNLQ DIIEDLSTAY CIDDXVFDSK GGFYFTDFRG DATA SEQUENCE YSTNPLGGVY YVSPDFRTVT PIIQNISVAN GIALSTDEKV LWVTETTANR DATA SEQUENCE LHRIALEDDG VTIQPFGATI PYYFTGHEGP DSCCIDSDDN LYVAXYGQGR DATA SEQUENCE VLVFNKRGYP IGQILIPGRD EGHXLRSTHP QFIPGTNQLI ICSNDIEXGG DATA SEQUENCE GSXLYTVNGF 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 0.000 176.012 176.000 0.021 0.000 1.003 6 Q CA 0.000 55.811 55.803 0.013 0.000 1.022 6 Q CB 0.000 28.748 28.738 0.016 0.000 1.108 7 D N -1.085 119.329 120.400 0.023 0.000 2.911 7 D HA -0.186 4.454 4.640 0.000 0.000 0.199 7 D C -0.771 175.543 176.300 0.023 0.000 1.041 7 D CA 1.137 55.156 54.000 0.030 0.000 1.013 7 D CB -0.915 39.904 40.800 0.030 0.000 1.093 7 D HN 0.507 nan 8.370 nan 0.000 0.431 8 L N 0.942 122.169 121.223 0.007 0.000 2.418 8 L HA 0.415 4.755 4.340 0.000 0.000 0.265 8 L C -1.491 175.362 176.870 -0.029 0.000 1.143 8 L CA -1.635 53.202 54.840 -0.005 0.000 0.809 8 L CB 0.449 42.496 42.059 -0.021 0.000 1.124 8 L HN -0.086 nan 8.230 nan 0.000 0.456 9 P HA -0.002 nan 4.420 nan 0.000 0.262 9 P C -0.812 176.406 177.300 -0.137 0.000 1.182 9 P CA 0.206 63.278 63.100 -0.048 0.000 0.761 9 P CB 0.379 32.057 31.700 -0.037 0.000 0.795 10 T N 3.464 117.891 114.554 -0.211 0.000 2.907 10 T HA 0.492 4.842 4.350 0.000 0.000 0.292 10 T C 0.026 174.298 174.700 -0.713 0.000 1.043 10 T CA -0.593 61.205 62.100 -0.503 0.000 1.003 10 T CB 1.072 69.511 68.868 -0.715 0.000 1.084 10 T HN 0.187 nan 8.240 nan 0.000 0.483 11 L N 2.778 123.485 121.223 -0.859 0.000 2.275 11 L HA 0.581 4.921 4.340 0.000 0.000 0.288 11 L C -1.013 175.199 176.870 -1.096 0.000 1.046 11 L CA -0.595 53.650 54.840 -0.992 0.000 0.805 11 L CB 0.499 41.652 42.059 -1.509 0.000 1.193 11 L HN 0.540 nan 8.230 nan 0.000 0.426 12 F N 1.010 120.755 119.950 -0.341 0.000 2.556 12 F HA 0.340 4.867 4.527 0.000 0.000 0.327 12 F C -0.066 175.790 175.800 0.094 0.000 1.059 12 F CA -0.595 57.334 58.000 -0.118 0.000 0.953 12 F CB 1.036 40.020 39.000 -0.027 0.000 1.227 12 F HN 0.201 nan 8.300 nan 0.000 0.478 13 Y N 1.341 121.914 120.300 0.455 0.000 2.724 13 Y HA 0.253 4.803 4.550 0.000 0.000 0.354 13 Y C 0.469 176.488 175.900 0.199 0.000 1.270 13 Y CA -0.492 57.792 58.100 0.306 0.000 1.902 13 Y CB -0.364 38.215 38.460 0.199 0.000 1.981 13 Y HN 0.446 nan 8.280 nan 0.000 0.428 14 S N -0.650 115.242 115.700 0.319 0.000 2.607 14 S HA 0.858 5.328 4.470 0.000 0.000 0.303 14 S C 0.634 175.320 174.600 0.143 0.000 1.086 14 S CA -0.345 57.967 58.200 0.186 0.000 0.995 14 S CB 1.857 65.137 63.200 0.132 0.000 1.084 14 S HN 0.806 nan 8.310 nan 0.000 0.507 15 G N 2.511 111.364 108.800 0.089 0.000 2.614 15 G HA2 -0.320 3.640 3.960 0.000 0.000 0.303 15 G HA3 -0.320 3.640 3.960 0.000 0.000 0.303 15 G C 0.611 175.546 174.900 0.058 0.000 1.270 15 G CA 0.503 45.641 45.100 0.062 0.000 0.988 15 G HN 0.747 nan 8.290 nan 0.000 0.551 16 K N 0.564 120.992 120.400 0.048 0.000 2.360 16 K HA 0.033 4.353 4.320 0.000 0.000 0.201 16 K C 2.786 179.407 176.600 0.035 0.000 1.046 16 K CA 1.341 57.646 56.287 0.030 0.000 0.945 16 K CB -0.426 32.090 32.500 0.027 0.000 0.750 16 K HN 0.334 nan 8.250 nan 0.000 0.464 17 S N 1.052 116.802 115.700 0.083 0.000 2.515 17 S HA -0.047 4.423 4.470 0.000 0.000 0.231 17 S C 1.450 176.125 174.600 0.125 0.000 0.987 17 S CA 0.500 58.759 58.200 0.099 0.000 0.936 17 S CB -0.126 63.219 63.200 0.242 0.000 0.766 17 S HN 0.428 nan 8.310 nan 0.000 0.528 18 N N 0.781 119.551 118.700 0.118 0.000 2.236 18 N HA 0.093 4.833 4.740 0.000 0.000 0.196 18 N C 0.248 175.738 175.510 -0.033 0.000 1.114 18 N CA -0.127 52.967 53.050 0.073 0.000 0.859 18 N CB 0.295 38.836 38.487 0.090 0.000 0.982 18 N HN 0.178 nan 8.380 nan 0.000 0.493 19 S N -0.578 115.098 115.700 -0.041 0.000 2.601 19 S HA 0.419 4.889 4.470 0.000 0.000 0.271 19 S C 1.177 175.696 174.600 -0.135 0.000 1.305 19 S CA -0.242 57.906 58.200 -0.086 0.000 1.022 19 S CB 1.617 64.766 63.200 -0.085 0.000 0.940 19 S HN 0.288 nan 8.310 nan 0.000 0.525 20 A N 2.867 125.591 122.820 -0.161 0.000 1.929 20 A HA 0.147 4.467 4.320 0.000 0.000 0.216 20 A C 1.009 178.367 177.584 -0.377 0.000 1.176 20 A CA 1.368 53.292 52.037 -0.188 0.000 0.628 20 A CB -0.443 18.472 19.000 -0.141 0.000 0.816 20 A HN 1.521 nan 8.150 nan 0.000 0.444 21 V N -2.536 117.072 119.914 -0.509 0.000 2.502 21 V HA 0.338 4.458 4.120 0.000 0.000 0.261 21 V C -3.013 172.695 176.094 -0.644 0.000 0.996 21 V CA -2.112 59.532 62.300 -1.093 0.000 1.095 21 V CB 0.444 31.825 31.823 -0.738 0.000 1.325 21 V HN 0.254 nan 8.190 nan 0.000 0.574 22 P HA 0.323 nan 4.420 nan 0.000 0.267 22 P C -0.258 177.085 177.300 0.071 0.000 1.205 22 P CA 0.284 63.332 63.100 -0.087 0.000 0.765 22 P CB 1.569 33.252 31.700 -0.027 0.000 0.828 23 I N 5.472 126.080 120.570 0.063 0.000 2.306 23 I HA 0.433 4.603 4.170 0.000 0.000 0.288 23 I C 0.620 176.789 176.117 0.086 0.000 1.036 23 I CA -0.285 61.079 61.300 0.107 0.000 1.221 23 I CB 0.357 38.400 38.000 0.071 0.000 1.385 23 I HN 0.346 nan 8.210 nan 0.000 0.472 24 I N 3.764 124.399 120.570 0.109 0.000 2.984 24 I HA 0.350 4.520 4.170 0.000 0.000 0.303 24 I C -0.883 175.291 176.117 0.095 0.000 1.381 24 I CA -0.132 61.218 61.300 0.082 0.000 0.988 24 I CB 2.360 40.398 38.000 0.064 0.000 1.307 24 I HN 0.341 nan 8.210 nan 0.000 0.460 25 S N 3.353 119.097 115.700 0.073 0.000 2.651 25 S HA 0.318 4.788 4.470 0.000 0.000 0.291 25 S C 0.693 175.337 174.600 0.074 0.000 1.141 25 S CA -0.663 57.584 58.200 0.078 0.000 1.027 25 S CB 1.755 64.988 63.200 0.056 0.000 1.043 25 S HN 0.695 nan 8.310 nan 0.000 0.530 26 E N 1.417 121.673 120.200 0.094 0.000 2.097 26 E HA -0.185 4.165 4.350 0.000 0.000 0.196 26 E C 1.984 178.612 176.600 0.046 0.000 1.000 26 E CA 1.644 58.091 56.400 0.077 0.000 0.804 26 E CB -0.229 29.541 29.700 0.115 0.000 0.740 26 E HN 0.719 nan 8.360 nan 0.000 0.454 27 S N 0.678 116.405 115.700 0.045 0.000 2.469 27 S HA -0.143 4.327 4.470 0.000 0.000 0.238 27 S C 1.479 176.095 174.600 0.026 0.000 0.998 27 S CA 1.061 59.280 58.200 0.032 0.000 0.957 27 S CB -0.049 63.169 63.200 0.030 0.000 0.764 27 S HN 0.176 nan 8.310 nan 0.000 0.514 28 E N 0.393 120.610 120.200 0.029 0.000 2.481 28 E HA 0.389 4.739 4.350 0.000 0.000 0.198 28 E C -0.107 176.508 176.600 0.024 0.000 1.027 28 E CA -0.275 56.141 56.400 0.026 0.000 0.900 28 E CB 0.155 29.873 29.700 0.029 0.000 0.993 28 E HN 0.501 nan 8.360 nan 0.000 0.482 29 L N 1.951 123.185 121.223 0.017 0.000 2.483 29 L HA 0.002 4.342 4.340 0.000 0.000 0.276 29 L C 0.799 177.678 176.870 0.016 0.000 1.213 29 L CA 0.023 54.867 54.840 0.008 0.000 0.843 29 L CB 0.337 42.381 42.059 -0.024 0.000 1.107 29 L HN 0.200 nan 8.230 nan 0.000 0.487 30 Q N 2.167 121.988 119.800 0.034 0.000 2.247 30 Q HA 0.042 4.382 4.340 0.000 0.000 0.288 30 Q C -1.030 174.974 176.000 0.007 0.000 1.079 30 Q CA 0.349 56.177 55.803 0.041 0.000 0.932 30 Q CB 0.491 29.279 28.738 0.084 0.000 1.133 30 Q HN 0.610 nan 8.270 nan 0.000 0.377 31 T N 5.835 120.388 114.554 -0.001 0.000 2.876 31 T HA 0.679 5.029 4.350 0.000 0.000 0.289 31 T C -0.443 174.242 174.700 -0.026 0.000 1.014 31 T CA -0.666 61.422 62.100 -0.020 0.000 0.986 31 T CB 0.875 69.736 68.868 -0.012 0.000 1.021 31 T HN 0.660 nan 8.240 nan 0.000 0.458 32 I N -1.423 119.120 120.570 -0.045 0.000 2.994 32 I HA 0.753 4.923 4.170 0.000 0.000 0.306 32 I C -0.980 175.109 176.117 -0.045 0.000 1.195 32 I CA -0.981 60.292 61.300 -0.045 0.000 1.001 32 I CB 2.590 40.546 38.000 -0.074 0.000 1.244 32 I HN 0.369 nan 8.210 nan 0.000 0.437 33 T N 3.143 117.677 114.554 -0.033 0.000 2.770 33 T HA 0.656 5.006 4.350 0.000 0.000 0.283 33 T C 0.209 174.896 174.700 -0.023 0.000 0.988 33 T CA -0.346 61.733 62.100 -0.035 0.000 0.957 33 T CB 1.336 70.192 68.868 -0.020 0.000 0.930 33 T HN 0.826 nan 8.240 nan 0.000 0.443 34 A N 3.698 126.496 122.820 -0.036 0.000 2.466 34 A HA 0.385 4.705 4.320 0.000 0.000 0.238 34 A C 0.316 177.977 177.584 0.128 0.000 1.074 34 A CA -0.219 51.832 52.037 0.022 0.000 0.774 34 A CB 0.214 19.221 19.000 0.011 0.000 1.015 34 A HN 0.832 nan 8.150 nan 0.000 0.498 35 E N 1.150 121.454 120.200 0.173 0.000 2.202 35 E HA 0.391 4.741 4.350 0.000 0.000 0.272 35 E C -2.593 174.157 176.600 0.250 0.000 0.951 35 E CA -2.011 54.508 56.400 0.199 0.000 0.813 35 E CB 1.194 30.963 29.700 0.114 0.000 1.151 35 E HN 0.399 nan 8.360 nan 0.000 0.398 36 P HA -0.100 nan 4.420 nan 0.000 0.265 36 P C -0.789 176.532 177.300 0.036 0.000 1.193 36 P CA 0.375 63.415 63.100 -0.100 0.000 0.765 36 P CB 0.423 32.068 31.700 -0.092 0.000 0.823 37 W N 5.110 126.271 121.300 -0.233 0.000 3.298 37 W HA 0.364 5.024 4.660 0.000 0.000 0.239 37 W C -0.988 175.448 176.519 -0.138 0.000 1.082 37 W CA 0.447 57.712 57.345 -0.134 0.000 1.711 37 W CB 0.716 30.120 29.460 -0.094 0.000 0.944 37 W HN 0.120 nan 8.180 nan 0.000 0.712 38 L N 2.550 123.684 121.223 -0.148 0.000 2.710 38 L HA 0.266 4.606 4.340 0.000 0.000 0.262 38 L C -1.123 175.621 176.870 -0.211 0.000 0.940 38 L CA -0.255 54.396 54.840 -0.314 0.000 0.944 38 L CB 1.425 43.162 42.059 -0.537 0.000 1.348 38 L HN 0.006 nan 8.230 nan 0.000 0.425 39 E N 4.316 124.391 120.200 -0.207 0.000 2.290 39 E HA 0.168 4.518 4.350 0.000 0.000 0.277 39 E C 0.493 176.990 176.600 -0.171 0.000 1.035 39 E CA -0.530 55.766 56.400 -0.175 0.000 0.873 39 E CB 1.000 30.616 29.700 -0.141 0.000 1.029 39 E HN 0.596 nan 8.360 nan 0.000 0.419 40 I N 2.243 122.701 120.570 -0.186 0.000 2.852 40 I HA 0.014 4.184 4.170 0.000 0.000 0.264 40 I C 0.950 176.967 176.117 -0.167 0.000 1.179 40 I CA 0.708 61.861 61.300 -0.245 0.000 1.480 40 I CB -0.302 37.453 38.000 -0.408 0.000 1.111 40 I HN 0.373 nan 8.210 nan 0.000 0.441 41 S N -0.371 115.262 115.700 -0.112 0.000 2.586 41 S HA 0.258 4.728 4.470 0.000 0.000 0.277 41 S C 0.287 174.868 174.600 -0.033 0.000 1.131 41 S CA -0.626 57.544 58.200 -0.050 0.000 0.848 41 S CB 1.156 64.346 63.200 -0.017 0.000 1.091 41 S HN -0.027 nan 8.310 nan 0.000 0.453 42 K N 1.468 121.860 120.400 -0.013 0.000 2.365 42 K HA 0.148 4.468 4.320 0.000 0.000 0.197 42 K C 0.716 177.324 176.600 0.013 0.000 1.042 42 K CA 0.327 56.611 56.287 -0.005 0.000 0.987 42 K CB -0.242 32.257 32.500 -0.003 0.000 0.779 42 K HN 0.443 nan 8.250 nan 0.000 0.484 43 K N 0.977 121.391 120.400 0.022 0.000 2.126 43 K HA 0.192 4.512 4.320 0.000 0.000 0.257 43 K C -0.034 176.594 176.600 0.048 0.000 1.007 43 K CA -0.160 56.152 56.287 0.042 0.000 0.928 43 K CB 0.889 33.421 32.500 0.053 0.000 1.013 43 K HN 0.052 nan 8.250 nan 0.000 0.473 44 G N 3.764 112.606 108.800 0.070 0.000 2.391 44 G HA2 0.362 4.322 3.960 0.000 0.000 0.305 44 G HA3 0.362 4.322 3.960 0.000 0.000 0.305 44 G C -0.637 174.321 174.900 0.097 0.000 1.072 44 G CA -0.429 44.721 45.100 0.083 0.000 1.016 44 G HN 0.404 nan 8.290 nan 0.000 0.418 45 L N 1.582 122.839 121.223 0.057 0.000 2.346 45 L HA 0.358 4.698 4.340 0.000 0.000 0.274 45 L C 0.168 177.014 176.870 -0.040 0.000 1.007 45 L CA -1.085 53.777 54.840 0.037 0.000 0.818 45 L CB 2.484 44.563 42.059 0.035 0.000 1.284 45 L HN 0.403 nan 8.230 nan 0.000 0.424 46 Q N 3.064 122.757 119.800 -0.178 0.000 2.837 46 Q HA 0.292 4.632 4.340 0.000 0.000 0.235 46 Q C -0.742 175.148 176.000 -0.183 0.000 1.348 46 Q CA 0.049 55.666 55.803 -0.311 0.000 0.990 46 Q CB -0.287 27.876 28.738 -0.959 0.000 1.570 46 Q HN 0.434 nan 8.270 nan 0.000 0.575 47 L N 2.065 123.237 121.223 -0.085 0.000 2.514 47 L HA 0.178 4.518 4.340 0.000 0.000 0.280 47 L C 0.648 177.499 176.870 -0.031 0.000 1.223 47 L CA 0.590 55.393 54.840 -0.062 0.000 0.864 47 L CB 0.279 42.299 42.059 -0.064 0.000 1.118 47 L HN 0.544 nan 8.230 nan 0.000 0.494 48 E N 0.503 120.685 120.200 -0.031 0.000 2.432 48 E HA 0.237 4.587 4.350 0.000 0.000 0.279 48 E C -0.249 176.295 176.600 -0.093 0.000 1.099 48 E CA 0.102 56.496 56.400 -0.009 0.000 0.859 48 E CB 1.755 31.446 29.700 -0.014 0.000 1.402 48 E HN 0.646 nan 8.360 nan 0.000 0.451 49 G N 1.549 110.238 108.800 -0.185 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 0.122 174.765 174.900 -0.428 0.000 1.040 49 G CA 0.840 45.722 45.100 -0.363 0.000 1.004 49 G HN 0.188 nan 8.290 nan 0.000 0.509 50 L N 0.054 120.880 121.223 -0.662 0.000 2.456 50 L HA 0.364 4.705 4.340 0.000 0.000 0.272 50 L C 0.849 177.577 176.870 -0.236 0.000 1.189 50 L CA 0.026 54.652 54.840 -0.356 0.000 0.846 50 L CB 0.706 42.623 42.059 -0.237 0.000 1.111 50 L HN 0.451 nan 8.230 nan 0.000 0.475 51 N N 1.912 120.519 118.700 -0.156 0.000 2.827 51 N HA 0.283 5.023 4.740 0.000 0.000 0.248 51 N C -1.648 173.889 175.510 0.046 0.000 1.074 51 N CA -0.544 52.529 53.050 0.038 0.000 1.042 51 N CB 1.263 39.786 38.487 0.060 0.000 1.684 51 N HN 0.185 nan 8.380 nan 0.000 0.542 52 F N 1.431 121.531 119.950 0.251 0.000 2.397 52 F HA 0.275 4.802 4.527 0.000 0.000 0.331 52 F C 0.999 176.971 175.800 0.287 0.000 1.090 52 F CA -0.381 57.808 58.000 0.314 0.000 1.065 52 F CB 0.879 40.088 39.000 0.349 0.000 1.184 52 F HN 0.445 nan 8.300 nan 0.000 0.499 53 D N 0.519 121.231 120.400 0.520 0.000 2.451 53 D HA 0.191 4.832 4.640 0.000 0.000 0.259 53 D C 1.139 177.649 176.300 0.351 0.000 1.201 53 D CA -0.665 53.538 54.000 0.338 0.000 1.028 53 D CB 0.455 41.505 40.800 0.416 0.000 1.095 53 D HN 0.509 nan 8.370 nan 0.000 0.539 54 R N -1.147 119.482 120.500 0.214 0.000 2.200 54 R HA -0.132 4.208 4.340 0.000 0.000 0.234 54 R C 1.281 177.742 176.300 0.269 0.000 1.127 54 R CA 1.112 57.376 56.100 0.272 0.000 0.989 54 R CB 0.035 30.416 30.300 0.135 0.000 0.869 54 R HN 0.414 nan 8.270 nan 0.000 0.459 55 Q N -0.970 118.973 119.800 0.238 0.000 2.451 55 Q HA 0.096 4.436 4.340 0.000 0.000 0.206 55 Q C 1.024 177.145 176.000 0.202 0.000 0.947 55 Q CA 0.924 56.839 55.803 0.186 0.000 0.937 55 Q CB 0.941 29.776 28.738 0.161 0.000 1.025 55 Q HN 0.581 nan 8.270 nan 0.000 0.511 56 G N 0.826 109.801 108.800 0.292 0.000 2.132 56 G HA2 -0.200 3.760 3.960 0.000 0.000 0.234 56 G HA3 -0.200 3.760 3.960 0.000 0.000 0.234 56 G C -0.053 175.091 174.900 0.407 0.000 0.989 56 G CA -0.170 45.108 45.100 0.296 0.000 0.676 56 G HN 0.186 nan 8.290 nan 0.000 0.522 57 Q N -0.055 119.955 119.800 0.350 0.000 2.259 57 Q HA 0.510 4.850 4.340 0.000 0.000 0.249 57 Q C 0.312 176.386 176.000 0.123 0.000 0.914 57 Q CA -0.703 55.218 55.803 0.196 0.000 0.904 57 Q CB 1.885 30.640 28.738 0.028 0.000 1.213 57 Q HN 0.335 nan 8.270 nan 0.000 0.428 58 L N 3.630 124.786 121.223 -0.112 0.000 2.290 58 L HA 0.421 4.761 4.340 0.000 0.000 0.284 58 L C -1.227 175.378 176.870 -0.442 0.000 1.078 58 L CA -0.072 54.477 54.840 -0.484 0.000 0.815 58 L CB -0.102 41.682 42.059 -0.458 0.000 1.162 58 L HN 0.486 nan 8.230 nan 0.000 0.435 59 F N 5.939 125.752 119.950 -0.228 0.000 2.480 59 F HA 0.676 5.203 4.527 0.000 0.000 0.329 59 F C 0.407 176.130 175.800 -0.129 0.000 1.091 59 F CA -0.442 57.499 58.000 -0.098 0.000 0.972 59 F CB 1.790 40.765 39.000 -0.041 0.000 1.150 59 F HN 0.476 nan 8.300 nan 0.000 0.467 60 L N 1.698 123.009 121.223 0.147 0.000 2.963 60 L HA 0.922 5.262 4.340 0.000 0.000 0.273 60 L C -2.036 174.940 176.870 0.178 0.000 1.078 60 L CA -1.327 53.550 54.840 0.062 0.000 0.970 60 L CB 2.176 44.213 42.059 -0.037 0.000 1.564 60 L HN 0.523 nan 8.230 nan 0.000 0.381 61 L N -1.941 119.363 121.223 0.135 0.000 2.801 61 L HA 0.775 5.115 4.340 0.000 0.000 0.264 61 L C -1.911 175.051 176.870 0.152 0.000 1.086 61 L CA -0.457 54.504 54.840 0.200 0.000 0.920 61 L CB 1.335 43.418 42.059 0.039 0.000 1.529 61 L HN 0.780 nan 8.230 nan 0.000 0.399 62 D N -0.284 120.213 120.400 0.162 0.000 2.505 62 D HA 0.369 5.009 4.640 0.000 0.000 0.249 62 D C 0.407 176.697 176.300 -0.017 0.000 1.082 62 D CA -0.543 53.488 54.000 0.052 0.000 0.839 62 D CB 2.395 43.272 40.800 0.129 0.000 1.317 62 D HN 0.361 nan 8.370 nan 0.000 0.497 63 V N 2.674 122.503 119.914 -0.142 0.000 2.255 63 V HA -0.259 3.861 4.120 0.000 0.000 0.247 63 V C 2.213 178.374 176.094 0.111 0.000 1.051 63 V CA 1.519 63.767 62.300 -0.085 0.000 1.018 63 V CB -0.938 30.764 31.823 -0.201 0.000 0.641 63 V HN 0.607 nan 8.190 nan 0.000 0.445 64 F N 0.166 120.166 119.950 0.083 0.000 2.171 64 F HA -0.145 4.382 4.527 0.000 0.000 0.300 64 F C 2.503 178.330 175.800 0.045 0.000 1.090 64 F CA 1.380 59.424 58.000 0.074 0.000 1.293 64 F CB -0.116 38.936 39.000 0.087 0.000 1.013 64 F HN 0.224 nan 8.300 nan 0.000 0.486 65 E N -0.803 119.524 120.200 0.211 0.000 2.431 65 E HA 0.135 4.485 4.350 0.000 0.000 0.200 65 E C 1.587 178.216 176.600 0.049 0.000 0.995 65 E CA 0.420 56.889 56.400 0.116 0.000 0.915 65 E CB 0.605 30.367 29.700 0.104 0.000 0.930 65 E HN 0.389 nan 8.360 nan 0.000 0.496 66 G N 2.203 111.028 108.800 0.041 0.000 2.148 66 G HA2 -0.249 3.711 3.960 0.000 0.000 0.254 66 G HA3 -0.249 3.711 3.960 0.000 0.000 0.254 66 G C -0.001 174.844 174.900 -0.090 0.000 0.981 66 G CA 0.013 45.107 45.100 -0.010 0.000 0.670 66 G HN 0.150 nan 8.290 nan 0.000 0.528 67 N N 0.103 118.733 118.700 -0.116 0.000 2.492 67 N HA 0.352 5.092 4.740 0.000 0.000 0.260 67 N C 0.320 175.569 175.510 -0.436 0.000 1.215 67 N CA 0.450 53.295 53.050 -0.341 0.000 0.923 67 N CB 0.799 39.001 38.487 -0.476 0.000 1.092 67 N HN 0.335 nan 8.380 nan 0.000 0.448 68 I N 2.761 122.955 120.570 -0.626 0.000 2.389 68 I HA 0.304 4.474 4.170 0.000 0.000 0.288 68 I C -0.716 175.119 176.117 -0.469 0.000 0.999 68 I CA -0.596 60.416 61.300 -0.479 0.000 1.129 68 I CB 0.643 38.197 38.000 -0.742 0.000 1.288 68 I HN 0.197 nan 8.210 nan 0.000 0.444 69 F N 5.078 124.985 119.950 -0.073 0.000 2.458 69 F HA 0.531 5.058 4.527 0.000 0.000 0.330 69 F C 0.257 175.989 175.800 -0.113 0.000 1.082 69 F CA -0.831 57.126 58.000 -0.072 0.000 0.995 69 F CB 1.313 40.264 39.000 -0.082 0.000 1.170 69 F HN 0.267 nan 8.300 nan 0.000 0.478 70 K N 3.463 123.847 120.400 -0.026 0.000 2.376 70 K HA 0.703 5.023 4.320 0.000 0.000 0.257 70 K C -1.587 174.882 176.600 -0.218 0.000 0.939 70 K CA -0.328 55.722 56.287 -0.395 0.000 0.809 70 K CB 1.145 33.373 32.500 -0.455 0.000 1.121 70 K HN 0.701 nan 8.250 nan 0.000 0.425 71 I N 2.821 123.244 120.570 -0.244 0.000 2.569 71 I HA 0.228 4.398 4.170 0.000 0.000 0.296 71 I C -0.408 175.672 176.117 -0.062 0.000 1.028 71 I CA -1.127 60.106 61.300 -0.112 0.000 1.082 71 I CB 1.937 39.902 38.000 -0.059 0.000 1.264 71 I HN 0.570 nan 8.210 nan 0.000 0.429 72 N N 7.741 126.422 118.700 -0.031 0.000 2.462 72 N HA 0.225 4.965 4.740 0.000 0.000 0.242 72 N C -1.755 173.794 175.510 0.065 0.000 1.010 72 N CA -1.984 51.079 53.050 0.021 0.000 0.939 72 N CB 1.589 40.074 38.487 -0.003 0.000 1.127 72 N HN 0.329 nan 8.380 nan 0.000 0.509 73 P HA -0.152 nan 4.420 nan 0.000 0.221 73 P C 0.770 178.198 177.300 0.213 0.000 1.145 73 P CA 1.085 64.416 63.100 0.385 0.000 0.795 73 P CB 0.730 32.752 31.700 0.537 0.000 0.775 74 E N 0.678 120.949 120.200 0.117 0.000 2.021 74 E HA -0.106 4.244 4.350 0.000 0.000 0.189 74 E C 2.054 178.653 176.600 -0.002 0.000 0.980 74 E CA 2.176 58.615 56.400 0.064 0.000 0.803 74 E CB -0.902 28.830 29.700 0.053 0.000 0.766 74 E HN 0.218 nan 8.360 nan 0.000 0.449 75 T N -2.242 112.299 114.554 -0.023 0.000 3.067 75 T HA 0.137 4.487 4.350 0.000 0.000 0.257 75 T C 0.550 175.182 174.700 -0.113 0.000 1.105 75 T CA 0.455 62.521 62.100 -0.056 0.000 1.104 75 T CB -0.175 68.670 68.868 -0.038 0.000 0.925 75 T HN 0.239 nan 8.240 nan 0.000 0.498 76 K N 1.151 121.460 120.400 -0.151 0.000 3.230 76 K HA -0.165 4.155 4.320 0.000 0.000 0.285 76 K C -0.056 176.438 176.600 -0.177 0.000 1.196 76 K CA 0.763 56.897 56.287 -0.256 0.000 0.838 76 K CB -1.520 30.756 32.500 -0.374 0.000 1.262 76 K HN 0.831 nan 8.250 nan 0.000 0.492 77 E N 1.362 121.496 120.200 -0.109 0.000 2.313 77 E HA 0.281 4.631 4.350 0.000 0.000 0.276 77 E C -0.479 176.081 176.600 -0.066 0.000 1.031 77 E CA -0.391 55.964 56.400 -0.076 0.000 0.857 77 E CB 0.659 30.330 29.700 -0.048 0.000 1.040 77 E HN 0.212 nan 8.360 nan 0.000 0.408 78 I N 4.523 125.066 120.570 -0.044 0.000 2.354 78 I HA 0.312 4.482 4.170 0.000 0.000 0.292 78 I C -0.050 176.085 176.117 0.031 0.000 0.989 78 I CA -0.694 60.604 61.300 -0.002 0.000 1.188 78 I CB 1.441 39.449 38.000 0.014 0.000 1.342 78 I HN 0.412 nan 8.210 nan 0.000 0.457 79 K N 5.314 125.737 120.400 0.039 0.000 2.340 79 K HA 0.602 4.922 4.320 0.000 0.000 0.244 79 K C -0.448 176.163 176.600 0.018 0.000 0.973 79 K CA -1.019 55.283 56.287 0.025 0.000 0.828 79 K CB 2.528 35.030 32.500 0.003 0.000 1.226 79 K HN 0.406 nan 8.250 nan 0.000 0.437 80 R N 2.225 122.706 120.500 -0.032 0.000 2.748 80 R HA 0.161 4.501 4.340 0.000 0.000 0.283 80 R C -1.680 174.582 176.300 -0.064 0.000 1.507 80 R CA -1.513 54.497 56.100 -0.151 0.000 1.666 80 R CB 0.297 30.475 30.300 -0.204 0.000 1.237 80 R HN 0.467 nan 8.270 nan 0.000 0.633 81 P HA -0.210 nan 4.420 nan 0.000 0.219 81 P C -0.002 177.499 177.300 0.335 0.000 1.158 81 P CA 1.653 64.883 63.100 0.216 0.000 0.895 81 P CB 0.032 31.965 31.700 0.388 0.000 0.792 82 F N -4.754 115.181 119.950 -0.026 0.000 3.122 82 F HA 0.622 5.149 4.527 0.000 0.000 0.325 82 F C -1.892 173.877 175.800 -0.052 0.000 1.162 82 F CA -1.463 56.518 58.000 -0.031 0.000 0.876 82 F CB 0.778 39.779 39.000 0.001 0.000 1.429 82 F HN -0.369 nan 8.300 nan 0.000 0.484 83 V N 1.367 121.328 119.914 0.078 0.000 2.656 83 V HA 0.524 4.644 4.120 0.000 0.000 0.307 83 V C -0.190 175.972 176.094 0.113 0.000 1.051 83 V CA -0.828 61.441 62.300 -0.051 0.000 0.893 83 V CB 1.588 33.396 31.823 -0.025 0.000 0.999 83 V HN 0.951 nan 8.190 nan 0.000 0.426 84 S N 2.730 118.448 115.700 0.031 0.000 2.549 84 S HA 0.034 4.504 4.470 0.000 0.000 0.286 84 S C 1.187 175.777 174.600 -0.018 0.000 1.314 84 S CA -0.098 58.163 58.200 0.102 0.000 1.062 84 S CB 0.124 63.365 63.200 0.069 0.000 0.865 84 S HN 0.957 nan 8.310 nan 0.000 0.498 85 H N 2.890 121.836 119.070 -0.207 0.000 2.539 85 H HA 0.380 4.936 4.556 0.000 0.000 0.269 85 H C -0.245 174.903 175.328 -0.300 0.000 0.980 85 H CA -0.284 55.616 56.048 -0.247 0.000 1.152 85 H CB 0.034 29.610 29.762 -0.311 0.000 1.407 85 H HN 0.290 nan 8.280 nan 0.000 0.564 86 K N 1.419 121.362 120.400 -0.762 0.000 2.156 86 K HA 0.575 4.895 4.320 0.000 0.000 0.254 86 K C -0.225 176.151 176.600 -0.373 0.000 0.950 86 K CA -0.767 55.073 56.287 -0.744 0.000 0.849 86 K CB 2.533 34.163 32.500 -1.450 0.000 1.100 86 K HN 0.228 nan 8.250 nan 0.000 0.434 87 A N 2.726 125.395 122.820 -0.251 0.000 2.440 87 A HA 0.184 4.504 4.320 0.000 0.000 0.251 87 A C 0.113 177.682 177.584 -0.026 0.000 1.089 87 A CA -0.138 51.832 52.037 -0.112 0.000 0.779 87 A CB -0.269 18.660 19.000 -0.117 0.000 1.022 87 A HN 0.843 nan 8.150 nan 0.000 0.492 88 N N 0.220 118.933 118.700 0.022 0.000 2.696 88 N HA -0.105 4.635 4.740 0.000 0.000 0.256 88 N C -2.650 172.937 175.510 0.128 0.000 1.031 88 N CA 1.037 54.151 53.050 0.107 0.000 0.730 88 N CB -1.454 37.086 38.487 0.089 0.000 0.894 88 N HN 0.585 nan 8.380 nan 0.000 0.544 89 P HA 0.177 nan 4.420 nan 0.000 0.271 89 P C 0.196 177.520 177.300 0.039 0.000 1.216 89 P CA -0.064 63.101 63.100 0.109 0.000 0.776 89 P CB 1.289 33.035 31.700 0.077 0.000 0.881 90 A N 2.258 125.080 122.820 0.005 0.000 2.312 90 A HA 0.617 4.937 4.320 0.000 0.000 0.215 90 A C 0.685 178.247 177.584 -0.036 0.000 1.256 90 A CA 0.590 52.601 52.037 -0.044 0.000 0.966 90 A CB 0.193 19.128 19.000 -0.109 0.000 1.053 90 A HN 0.687 nan 8.150 nan 0.000 0.510 91 A N -0.443 122.350 122.820 -0.044 0.000 2.594 91 A HA 0.717 5.037 4.320 0.000 0.000 0.295 91 A C -1.492 176.042 177.584 -0.083 0.000 1.071 91 A CA -0.338 51.672 52.037 -0.045 0.000 0.685 91 A CB 0.788 19.793 19.000 0.009 0.000 1.285 91 A HN 0.247 nan 8.150 nan 0.000 0.405 92 I N 1.165 121.686 120.570 -0.082 0.000 2.447 92 I HA 0.435 4.605 4.170 0.000 0.000 0.287 92 I C -0.739 175.359 176.117 -0.032 0.000 1.023 92 I CA -0.658 60.598 61.300 -0.073 0.000 1.083 92 I CB 2.168 40.132 38.000 -0.061 0.000 1.245 92 I HN 0.466 nan 8.210 nan 0.000 0.434 93 K N 6.499 126.895 120.400 -0.007 0.000 2.413 93 K HA 0.593 4.913 4.320 0.000 0.000 0.257 93 K C -0.847 175.870 176.600 0.195 0.000 0.946 93 K CA -0.309 56.012 56.287 0.057 0.000 0.823 93 K CB 1.652 34.095 32.500 -0.094 0.000 1.109 93 K HN 0.449 nan 8.250 nan 0.000 0.427 94 I N 3.651 124.316 120.570 0.159 0.000 2.371 94 I HA 0.125 4.295 4.170 0.000 0.000 0.290 94 I C 0.828 177.010 176.117 0.109 0.000 1.028 94 I CA -0.619 60.755 61.300 0.124 0.000 1.345 94 I CB 0.612 38.602 38.000 -0.015 0.000 1.407 94 I HN 0.541 nan 8.210 nan 0.000 0.501 95 H N 6.346 125.408 119.070 -0.014 0.000 2.603 95 H HA 0.062 4.618 4.556 0.000 0.000 0.370 95 H C 0.765 175.850 175.328 -0.405 0.000 1.225 95 H CA 0.337 56.196 56.048 -0.316 0.000 1.410 95 H CB 1.176 30.900 29.762 -0.063 0.000 1.495 95 H HN 0.589 nan 8.280 nan 0.000 0.602 96 K N 0.852 120.763 120.400 -0.815 0.000 2.211 96 K HA -0.134 4.186 4.320 0.000 0.000 0.203 96 K C 0.701 177.192 176.600 -0.183 0.000 1.050 96 K CA 1.674 57.480 56.287 -0.801 0.000 0.945 96 K CB 0.036 31.671 32.500 -1.442 0.000 0.732 96 K HN 0.613 nan 8.250 nan 0.000 0.451 97 D N -1.324 119.184 120.400 0.179 0.000 2.324 97 D HA 0.054 4.694 4.640 0.000 0.000 0.235 97 D C 1.012 177.318 176.300 0.010 0.000 1.095 97 D CA 0.696 54.714 54.000 0.030 0.000 0.871 97 D CB 0.256 41.022 40.800 -0.058 0.000 0.906 97 D HN 0.361 nan 8.370 nan 0.000 0.522 98 G N -0.017 108.795 108.800 0.021 0.000 2.225 98 G HA2 -0.346 3.614 3.960 0.000 0.000 0.254 98 G HA3 -0.346 3.614 3.960 0.000 0.000 0.254 98 G C 0.466 175.389 174.900 0.039 0.000 0.988 98 G CA -0.048 45.063 45.100 0.018 0.000 0.625 98 G HN 0.483 nan 8.290 nan 0.000 0.527 99 R N -0.493 120.068 120.500 0.101 0.000 2.694 99 R HA 0.556 4.896 4.340 0.000 0.000 0.268 99 R C -0.055 176.369 176.300 0.206 0.000 1.061 99 R CA -0.235 55.941 56.100 0.126 0.000 1.133 99 R CB 0.325 30.725 30.300 0.166 0.000 1.020 99 R HN 0.138 nan 8.270 nan 0.000 0.475 100 L N 3.053 124.328 121.223 0.086 0.000 2.272 100 L HA 0.348 4.688 4.340 0.000 0.000 0.289 100 L C -0.820 176.103 176.870 0.090 0.000 1.032 100 L CA 0.367 55.246 54.840 0.066 0.000 0.810 100 L CB 0.717 42.727 42.059 -0.082 0.000 1.205 100 L HN 0.442 nan 8.230 nan 0.000 0.422 101 F N 3.127 123.010 119.950 -0.113 0.000 2.415 101 F HA 0.529 5.056 4.527 -0.000 0.000 0.348 101 F C 0.050 175.625 175.800 -0.375 0.000 1.119 101 F CA -0.897 56.955 58.000 -0.247 0.000 1.069 101 F CB 1.496 40.346 39.000 -0.250 0.000 1.124 101 F HN 0.045 nan 8.300 nan 0.000 0.472 102 V N 3.571 123.170 119.914 -0.526 0.000 2.409 102 V HA 0.257 4.377 4.120 0.000 0.000 0.291 102 V C -0.368 175.486 176.094 -0.400 0.000 1.020 102 V CA -0.927 61.032 62.300 -0.569 0.000 0.848 102 V CB 1.287 32.496 31.823 -1.023 0.000 0.990 102 V HN 0.824 nan 8.190 nan 0.000 0.430 103 C N 5.899 125.070 119.300 -0.215 0.000 2.463 103 C HA 0.735 5.195 4.460 0.000 0.000 0.380 103 C C -0.188 174.788 174.990 -0.024 0.000 1.264 103 C CA -0.713 58.199 59.018 -0.177 0.000 2.161 103 C CB -0.523 27.126 27.740 -0.151 0.000 2.515 103 C HN 0.893 nan 8.230 nan 0.000 0.565 104 Y N -0.164 120.082 120.300 -0.090 0.000 2.553 104 Y HA 0.667 5.217 4.550 0.000 0.000 0.347 104 Y C -0.112 175.782 175.900 -0.011 0.000 1.019 104 Y CA -1.297 56.779 58.100 -0.039 0.000 1.032 104 Y CB 0.531 38.989 38.460 -0.003 0.000 1.284 104 Y HN 0.416 nan 8.280 nan 0.000 0.466 105 L N 2.462 123.777 121.223 0.153 0.000 2.416 105 L HA 0.369 4.709 4.340 0.000 0.000 0.216 105 L C 1.578 178.515 176.870 0.112 0.000 1.098 105 L CA 0.637 55.563 54.840 0.144 0.000 0.840 105 L CB -0.480 41.756 42.059 0.295 0.000 0.981 105 L HN 1.210 nan 8.230 nan 0.000 0.462 106 G N 2.018 110.891 108.800 0.123 0.000 2.561 106 G HA2 -0.418 3.542 3.960 0.000 0.000 0.289 106 G HA3 -0.418 3.542 3.960 0.000 0.000 0.289 106 G C 0.407 175.148 174.900 -0.266 0.000 1.169 106 G CA 0.444 45.558 45.100 0.024 0.000 0.980 106 G HN 0.488 nan 8.290 nan 0.000 0.550 107 D N 0.595 120.893 120.400 -0.170 0.000 2.328 107 D HA 0.269 4.909 4.640 0.000 0.000 0.226 107 D C 1.381 177.619 176.300 -0.103 0.000 1.066 107 D CA 0.732 54.595 54.000 -0.228 0.000 0.861 107 D CB -0.543 40.222 40.800 -0.058 0.000 0.912 107 D HN 0.996 nan 8.370 nan 0.000 0.521 108 F N -0.868 119.158 119.950 0.125 0.000 2.748 108 F HA -0.309 4.218 4.527 -0.000 0.000 0.370 108 F C 1.558 177.446 175.800 0.145 0.000 0.620 108 F CA 0.821 58.917 58.000 0.161 0.000 1.233 108 F CB -1.227 37.872 39.000 0.165 0.000 1.708 108 F HN 0.124 nan 8.300 nan 0.000 0.298 109 K N -0.735 119.814 120.400 0.248 0.000 2.443 109 K HA 0.227 4.547 4.320 0.000 0.000 0.200 109 K C 1.454 178.122 176.600 0.114 0.000 1.278 109 K CA 1.109 57.499 56.287 0.172 0.000 0.925 109 K CB 0.867 33.447 32.500 0.134 0.000 1.225 109 K HN 0.274 nan 8.250 nan 0.000 0.514 110 S N -0.820 114.934 115.700 0.089 0.000 2.184 110 S HA -0.079 4.391 4.470 0.000 0.000 0.253 110 S C 1.027 175.650 174.600 0.038 0.000 0.950 110 S CA -0.004 58.223 58.200 0.044 0.000 1.541 110 S CB -0.104 63.104 63.200 0.012 0.000 1.172 110 S HN 0.110 nan 8.310 nan 0.000 0.577 111 T N 0.800 115.386 114.554 0.054 0.000 3.393 111 T HA 0.554 4.904 4.350 0.000 0.000 0.248 111 T C 0.813 175.587 174.700 0.123 0.000 0.992 111 T CA 0.269 62.412 62.100 0.070 0.000 0.929 111 T CB -0.268 68.633 68.868 0.055 0.000 1.065 111 T HN 0.598 nan 8.240 nan 0.000 0.597 112 G N -0.684 108.145 108.800 0.047 0.000 2.535 112 G HA2 0.749 4.709 3.960 0.000 0.000 0.303 112 G HA3 0.749 4.709 3.960 0.000 0.000 0.303 112 G C -0.013 174.617 174.900 -0.450 0.000 1.237 112 G CA -0.397 44.626 45.100 -0.128 0.000 0.986 112 G HN 0.806 nan 8.290 nan 0.000 0.494 113 G N -1.730 106.354 108.800 -1.194 0.000 2.336 113 G HA2 0.428 4.388 3.960 0.000 0.000 0.286 113 G HA3 0.428 4.388 3.960 0.000 0.000 0.286 113 G C -1.800 172.481 174.900 -1.032 0.000 1.269 113 G CA -0.737 43.797 45.100 -0.944 0.000 0.873 113 G HN 0.778 nan 8.290 nan 0.000 0.494 114 I N 0.787 121.106 120.570 -0.419 0.000 2.607 114 I HA 0.553 4.723 4.170 0.000 0.000 0.290 114 I C -0.953 175.194 176.117 0.050 0.000 1.129 114 I CA -0.738 60.434 61.300 -0.213 0.000 1.042 114 I CB 2.094 39.907 38.000 -0.313 0.000 1.242 114 I HN 0.639 nan 8.210 nan 0.000 0.421 115 F N 4.424 124.391 119.950 0.029 0.000 2.577 115 F HA 0.982 5.509 4.527 -0.000 0.000 0.318 115 F C -0.568 175.092 175.800 -0.233 0.000 1.065 115 F CA -0.784 57.185 58.000 -0.053 0.000 0.929 115 F CB 1.484 40.530 39.000 0.077 0.000 1.237 115 F HN 0.413 nan 8.300 nan 0.000 0.468 116 A N 1.693 124.428 122.820 -0.141 0.000 2.330 116 A HA 1.028 5.348 4.320 0.000 0.000 0.329 116 A C -0.913 176.658 177.584 -0.022 0.000 1.135 116 A CA -0.262 51.509 52.037 -0.443 0.000 0.817 116 A CB 1.167 19.575 19.000 -0.986 0.000 1.269 116 A HN 1.988 nan 8.150 nan 0.000 0.469 117 A N -0.248 122.533 122.820 -0.064 0.000 2.540 117 A HA 0.787 5.107 4.320 0.000 0.000 0.291 117 A C -0.051 177.479 177.584 -0.090 0.000 1.083 117 A CA 0.122 52.132 52.037 -0.046 0.000 0.650 117 A CB 0.146 19.158 19.000 0.020 0.000 1.292 117 A HN 1.964 nan 8.150 nan 0.000 0.435 118 T N -1.943 112.523 114.554 -0.145 0.000 2.816 118 T HA 0.392 4.742 4.350 0.000 0.000 0.282 118 T C 0.923 175.563 174.700 -0.099 0.000 0.993 118 T CA 0.463 62.500 62.100 -0.105 0.000 0.994 118 T CB 1.076 69.885 68.868 -0.099 0.000 1.025 118 T HN 0.806 nan 8.240 nan 0.000 0.529 119 E N 0.426 120.616 120.200 -0.018 0.000 2.284 119 E HA -0.237 4.113 4.350 0.000 0.000 0.200 119 E C 1.003 177.724 176.600 0.202 0.000 1.008 119 E CA 1.159 57.617 56.400 0.097 0.000 0.829 119 E CB -0.092 29.716 29.700 0.179 0.000 0.744 119 E HN 0.568 nan 8.360 nan 0.000 0.491 120 N N -1.067 117.635 118.700 0.004 0.000 2.205 120 N HA 0.066 4.806 4.740 0.000 0.000 0.201 120 N C 0.641 175.892 175.510 -0.432 0.000 1.128 120 N CA 0.782 53.815 53.050 -0.030 0.000 0.867 120 N CB 1.509 39.987 38.487 -0.016 0.000 0.996 120 N HN 0.267 nan 8.380 nan 0.000 0.503 121 G N 1.172 109.374 108.800 -0.996 0.000 2.131 121 G HA2 -0.185 3.775 3.960 0.000 0.000 0.223 121 G HA3 -0.185 3.775 3.960 0.000 0.000 0.223 121 G C -0.522 174.000 174.900 -0.630 0.000 0.990 121 G CA -0.209 43.986 45.100 -1.509 0.000 0.671 121 G HN 0.245 nan 8.290 nan 0.000 0.521 122 D N 0.083 120.249 120.400 -0.391 0.000 2.332 122 D HA 0.428 5.068 4.640 0.000 0.000 0.252 122 D C 0.964 177.144 176.300 -0.201 0.000 1.050 122 D CA -0.109 53.743 54.000 -0.246 0.000 0.970 122 D CB 0.328 41.029 40.800 -0.166 0.000 1.141 122 D HN 0.345 nan 8.370 nan 0.000 0.485 123 N N -0.119 118.484 118.700 -0.162 0.000 2.758 123 N HA -0.177 4.563 4.740 0.000 0.000 0.248 123 N C -0.483 174.948 175.510 -0.130 0.000 1.076 123 N CA -0.226 52.749 53.050 -0.126 0.000 0.696 123 N CB -1.218 37.210 38.487 -0.097 0.000 0.979 123 N HN 0.333 nan 8.380 nan 0.000 0.550 124 L N 1.574 122.689 121.223 -0.180 0.000 2.654 124 L HA -0.048 4.292 4.340 0.000 0.000 0.271 124 L C 0.993 177.799 176.870 -0.107 0.000 1.169 124 L CA 0.770 55.501 54.840 -0.182 0.000 0.947 124 L CB -0.059 41.752 42.059 -0.414 0.000 1.232 124 L HN 0.272 nan 8.230 nan 0.000 0.486 125 Q N 1.621 121.402 119.800 -0.031 0.000 2.356 125 Q HA 0.460 4.800 4.340 0.000 0.000 0.270 125 Q C -1.521 174.499 176.000 0.033 0.000 1.058 125 Q CA -1.100 54.692 55.803 -0.018 0.000 0.802 125 Q CB 2.430 31.146 28.738 -0.036 0.000 1.303 125 Q HN 0.340 nan 8.270 nan 0.000 0.444 126 D N 2.814 123.242 120.400 0.047 0.000 2.316 126 D HA 0.173 4.813 4.640 0.000 0.000 0.245 126 D C 0.658 176.979 176.300 0.034 0.000 1.171 126 D CA -0.324 53.726 54.000 0.082 0.000 0.856 126 D CB 1.007 41.860 40.800 0.090 0.000 1.090 126 D HN 0.484 nan 8.370 nan 0.000 0.476 127 I N 1.874 122.429 120.570 -0.025 0.000 2.585 127 I HA 0.097 4.267 4.170 0.000 0.000 0.254 127 I C 0.781 176.893 176.117 -0.009 0.000 1.129 127 I CA 0.816 62.067 61.300 -0.083 0.000 1.455 127 I CB -0.173 37.672 38.000 -0.259 0.000 1.111 127 I HN 0.350 nan 8.210 nan 0.000 0.433 128 I N 1.200 121.755 120.570 -0.025 0.000 2.531 128 I HA 0.160 4.330 4.170 0.000 0.000 0.283 128 I C -0.149 175.974 176.117 0.009 0.000 1.083 128 I CA -0.463 60.816 61.300 -0.035 0.000 1.071 128 I CB 1.911 39.797 38.000 -0.190 0.000 1.210 128 I HN 0.022 nan 8.210 nan 0.000 0.450 129 E N 4.051 124.285 120.200 0.056 0.000 2.418 129 E HA -0.060 4.290 4.350 0.000 0.000 0.261 129 E C 0.076 176.725 176.600 0.082 0.000 1.070 129 E CA 0.031 56.482 56.400 0.085 0.000 0.931 129 E CB 1.071 30.812 29.700 0.067 0.000 0.954 129 E HN 0.591 nan 8.360 nan 0.000 0.439 130 D N 2.105 122.583 120.400 0.131 0.000 2.201 130 D HA -0.121 4.519 4.640 0.000 0.000 0.209 130 D C 1.473 177.814 176.300 0.067 0.000 0.961 130 D CA 0.657 54.732 54.000 0.125 0.000 0.861 130 D CB 0.002 40.970 40.800 0.280 0.000 0.997 130 D HN 0.225 nan 8.370 nan 0.000 0.486 131 L N 1.241 122.498 121.223 0.056 0.000 2.270 131 L HA 0.063 4.403 4.340 0.000 0.000 0.210 131 L C 2.390 179.265 176.870 0.009 0.000 1.104 131 L CA 1.258 56.114 54.840 0.027 0.000 0.804 131 L CB -1.069 41.004 42.059 0.024 0.000 0.937 131 L HN 0.219 nan 8.230 nan 0.000 0.450 132 S N -1.390 114.318 115.700 0.014 0.000 2.428 132 S HA -0.053 4.417 4.470 0.000 0.000 0.230 132 S C 1.179 175.762 174.600 -0.027 0.000 1.014 132 S CA 0.587 58.788 58.200 0.002 0.000 0.957 132 S CB -0.637 62.575 63.200 0.019 0.000 0.784 132 S HN 0.542 nan 8.310 nan 0.000 0.499 133 T N -2.072 112.459 114.554 -0.038 0.000 2.937 133 T HA 0.804 5.154 4.350 0.000 0.000 0.283 133 T C 0.358 174.935 174.700 -0.205 0.000 1.012 133 T CA -0.438 61.575 62.100 -0.144 0.000 0.997 133 T CB 1.700 70.529 68.868 -0.064 0.000 1.136 133 T HN 0.248 nan 8.240 nan 0.000 0.551 134 A N -0.152 122.406 122.820 -0.436 0.000 2.535 134 A HA 0.461 4.781 4.320 0.000 0.000 0.273 134 A C -0.323 177.108 177.584 -0.255 0.000 1.267 134 A CA -0.739 51.118 52.037 -0.299 0.000 0.940 134 A CB -0.597 18.245 19.000 -0.263 0.000 1.101 134 A HN 0.753 nan 8.150 nan 0.000 0.521 135 Y N -1.881 118.397 120.300 -0.037 0.000 2.307 135 Y HA 0.427 4.977 4.550 0.000 0.000 0.324 135 Y C 0.484 176.375 175.900 -0.014 0.000 1.238 135 Y CA -0.900 57.191 58.100 -0.015 0.000 1.280 135 Y CB 0.922 39.350 38.460 -0.054 0.000 1.248 135 Y HN 0.093 nan 8.280 nan 0.000 0.508 136 C N 4.237 123.686 119.300 0.247 0.000 2.653 136 C HA 0.433 4.893 4.460 0.000 0.000 0.291 136 C C -0.122 174.981 174.990 0.188 0.000 1.064 136 C CA -1.126 58.003 59.018 0.184 0.000 1.469 136 C CB -1.512 26.406 27.740 0.296 0.000 1.861 136 C HN 0.614 nan 8.230 nan 0.000 0.434 137 I N 2.353 122.923 120.570 0.001 0.000 2.379 137 I HA 0.096 4.266 4.170 0.000 0.000 0.290 137 I C 1.007 177.114 176.117 -0.017 0.000 1.063 137 I CA 0.572 61.868 61.300 -0.006 0.000 1.351 137 I CB 0.813 38.633 38.000 -0.299 0.000 1.410 137 I HN 0.604 nan 8.210 nan 0.000 0.505 138 D N 3.542 123.984 120.400 0.071 0.000 2.324 138 D HA 0.008 4.648 4.640 0.000 0.000 0.212 138 D C 0.289 176.594 176.300 0.007 0.000 0.984 138 D CA 0.694 54.666 54.000 -0.048 0.000 0.885 138 D CB 0.664 41.405 40.800 -0.098 0.000 0.996 138 D HN 0.566 nan 8.370 nan 0.000 0.505 142 F N 5.089 125.097 119.950 0.096 0.000 2.412 142 F HA 0.549 5.076 4.527 0.000 0.000 0.348 142 F C 0.764 176.551 175.800 -0.022 0.000 1.102 142 F CA 0.033 57.986 58.000 -0.078 0.000 1.196 142 F CB 0.984 39.720 39.000 -0.440 0.000 1.144 142 F HN 0.797 nan 8.300 nan 0.000 0.541 143 D N -0.536 119.979 120.400 0.191 0.000 2.432 143 D HA 0.180 4.820 4.640 0.000 0.000 0.258 143 D C 0.965 177.264 176.300 -0.003 0.000 1.146 143 D CA -0.410 53.700 54.000 0.183 0.000 1.015 143 D CB 0.422 41.378 40.800 0.259 0.000 1.107 143 D HN 0.368 nan 8.370 nan 0.000 0.529 144 S N -0.710 115.062 115.700 0.120 0.000 2.469 144 S HA -0.173 4.297 4.470 0.000 0.000 0.238 144 S C 1.148 175.835 174.600 0.145 0.000 0.998 144 S CA 0.583 58.893 58.200 0.184 0.000 0.957 144 S CB -0.502 62.811 63.200 0.187 0.000 0.764 144 S HN 0.512 nan 8.310 nan 0.000 0.514 145 K N 0.552 120.980 120.400 0.047 0.000 2.404 145 K HA 0.305 4.625 4.320 0.000 0.000 0.194 145 K C 1.349 177.938 176.600 -0.019 0.000 1.023 145 K CA 0.377 56.698 56.287 0.056 0.000 1.094 145 K CB 0.028 32.569 32.500 0.069 0.000 0.841 145 K HN 0.530 nan 8.250 nan 0.000 0.523 146 G N 0.902 109.499 108.800 -0.339 0.000 2.194 146 G HA2 -0.230 3.730 3.960 0.000 0.000 0.236 146 G HA3 -0.230 3.730 3.960 0.000 0.000 0.236 146 G C 0.446 175.329 174.900 -0.027 0.000 0.987 146 G CA -0.235 44.595 45.100 -0.451 0.000 0.635 146 G HN 0.494 nan 8.290 nan 0.000 0.520 147 G N -0.156 108.668 108.800 0.039 0.000 2.580 147 G HA2 0.829 4.789 3.960 0.000 0.000 0.278 147 G HA3 0.829 4.789 3.960 0.000 0.000 0.278 147 G C -0.313 174.685 174.900 0.164 0.000 1.212 147 G CA -0.125 44.998 45.100 0.038 0.000 0.939 147 G HN 1.453 nan 8.290 nan 0.000 0.513 148 F N -2.527 117.248 119.950 -0.292 0.000 2.668 148 F HA 0.671 5.198 4.527 0.000 0.000 0.309 148 F C -2.003 173.645 175.800 -0.254 0.000 1.117 148 F CA -2.113 55.755 58.000 -0.221 0.000 0.951 148 F CB 1.190 39.897 39.000 -0.487 0.000 1.323 148 F HN 0.403 nan 8.300 nan 0.000 0.451 149 Y N 2.383 122.830 120.300 0.244 0.000 2.360 149 Y HA 0.671 5.221 4.550 -0.000 0.000 0.337 149 Y C -0.403 175.651 175.900 0.257 0.000 1.039 149 Y CA -1.242 56.953 58.100 0.159 0.000 1.109 149 Y CB 1.643 40.175 38.460 0.120 0.000 1.201 149 Y HN 0.679 nan 8.280 nan 0.000 0.458 150 F N -0.906 119.193 119.950 0.248 0.000 2.603 150 F HA 0.860 5.387 4.527 0.000 0.000 0.317 150 F C -0.577 175.321 175.800 0.162 0.000 1.066 150 F CA -1.254 56.855 58.000 0.181 0.000 0.941 150 F CB 1.386 40.473 39.000 0.144 0.000 1.291 150 F HN 0.390 nan 8.300 nan 0.000 0.472 151 T N -0.622 114.152 114.554 0.366 0.000 2.795 151 T HA 0.330 4.680 4.350 0.000 0.000 0.282 151 T C -1.079 173.873 174.700 0.420 0.000 0.980 151 T CA -0.611 61.650 62.100 0.267 0.000 1.012 151 T CB 1.310 70.310 68.868 0.220 0.000 0.936 151 T HN 0.696 nan 8.240 nan 0.000 0.457 152 D N 2.040 122.664 120.400 0.373 0.000 2.428 152 D HA 0.187 4.827 4.640 0.000 0.000 0.221 152 D C -0.970 175.537 176.300 0.344 0.000 1.123 152 D CA -1.049 53.212 54.000 0.435 0.000 0.869 152 D CB 0.028 41.143 40.800 0.525 0.000 1.032 152 D HN 0.528 nan 8.370 nan 0.000 0.506 153 F N 5.094 125.151 119.950 0.178 0.000 2.661 153 F HA 0.273 4.800 4.527 0.000 0.000 0.356 153 F C 0.104 175.976 175.800 0.121 0.000 1.244 153 F CA -0.117 57.956 58.000 0.122 0.000 1.290 153 F CB -0.338 38.729 39.000 0.111 0.000 1.677 153 F HN 0.154 nan 8.300 nan 0.000 0.649 154 R N 1.574 122.101 120.500 0.046 0.000 2.771 154 R HA 0.716 5.056 4.340 0.000 0.000 0.274 154 R C 0.144 176.404 176.300 -0.067 0.000 0.987 154 R CA -0.593 55.525 56.100 0.030 0.000 0.908 154 R CB 1.834 32.198 30.300 0.108 0.000 1.213 154 R HN 0.589 nan 8.270 nan 0.000 0.468 155 G N 0.700 109.468 108.800 -0.053 0.000 2.545 155 G HA2 -0.202 3.758 3.960 0.000 0.000 0.216 155 G HA3 -0.202 3.758 3.960 0.000 0.000 0.216 155 G C -1.461 173.404 174.900 -0.060 0.000 1.314 155 G CA 0.019 45.031 45.100 -0.146 0.000 0.906 155 G HN 0.778 nan 8.290 nan 0.000 0.563 156 Y N -3.762 116.507 120.300 -0.052 0.000 2.871 156 Y HA 0.643 5.193 4.550 0.000 0.000 0.331 156 Y C 1.624 177.510 175.900 -0.022 0.000 1.378 156 Y CA 0.499 58.569 58.100 -0.050 0.000 1.079 156 Y CB 0.034 38.477 38.460 -0.028 0.000 1.441 156 Y HN 1.864 nan 8.280 nan 0.000 0.446 157 S N 0.339 116.223 115.700 0.308 0.000 2.427 157 S HA -0.349 4.121 4.470 0.000 0.000 0.261 157 S C 1.426 176.104 174.600 0.129 0.000 1.091 157 S CA 2.961 61.278 58.200 0.194 0.000 1.251 157 S CB -1.900 61.414 63.200 0.192 0.000 1.160 157 S HN 1.413 nan 8.310 nan 0.000 0.436 158 T N -1.570 113.096 114.554 0.188 0.000 3.163 158 T HA 0.291 4.641 4.350 0.000 0.000 0.252 158 T C 0.284 174.929 174.700 -0.092 0.000 1.056 158 T CA -0.090 62.054 62.100 0.072 0.000 0.947 158 T CB -0.843 68.105 68.868 0.134 0.000 1.016 158 T HN 0.624 nan 8.240 nan 0.000 0.554 159 N N 2.147 120.631 118.700 -0.361 0.000 2.841 159 N HA 0.231 4.971 4.740 0.000 0.000 0.257 159 N C -2.885 172.412 175.510 -0.356 0.000 1.396 159 N CA -1.790 50.952 53.050 -0.514 0.000 0.823 159 N CB 1.482 39.261 38.487 -1.179 0.000 1.162 159 N HN 0.090 nan 8.380 nan 0.000 0.503 160 P HA 0.066 nan 4.420 nan 0.000 0.241 160 P C 0.617 177.868 177.300 -0.082 0.000 1.760 160 P CA -0.057 62.978 63.100 -0.108 0.000 1.081 160 P CB 0.053 31.718 31.700 -0.058 0.000 1.975 161 L N 0.119 121.287 121.223 -0.092 0.000 2.418 161 L HA 0.123 4.463 4.340 0.000 0.000 0.218 161 L C 1.719 178.609 176.870 0.034 0.000 1.125 161 L CA 0.287 55.109 54.840 -0.030 0.000 0.835 161 L CB -0.450 41.587 42.059 -0.036 0.000 0.953 161 L HN 0.250 nan 8.230 nan 0.000 0.454 162 G N -0.519 108.289 108.800 0.015 0.000 2.588 162 G HA2 0.520 4.480 3.960 0.000 0.000 0.278 162 G HA3 0.520 4.480 3.960 0.000 0.000 0.278 162 G C -0.137 174.801 174.900 0.064 0.000 1.307 162 G CA 0.417 45.560 45.100 0.071 0.000 1.016 162 G HN 0.274 nan 8.290 nan 0.000 0.503 163 G N -2.881 105.970 108.800 0.084 0.000 2.320 163 G HA2 0.498 4.458 3.960 0.000 0.000 0.296 163 G HA3 0.498 4.458 3.960 0.000 0.000 0.296 163 G C -1.953 172.870 174.900 -0.129 0.000 1.306 163 G CA -0.254 44.797 45.100 -0.082 0.000 0.836 163 G HN 1.073 nan 8.290 nan 0.000 0.517 164 V N 0.311 119.982 119.914 -0.406 0.000 2.604 164 V HA 0.746 4.866 4.120 0.000 0.000 0.305 164 V C -1.175 174.491 176.094 -0.714 0.000 1.043 164 V CA -0.638 61.440 62.300 -0.371 0.000 0.888 164 V CB 1.299 32.988 31.823 -0.224 0.000 0.995 164 V HN 0.657 nan 8.190 nan 0.000 0.429 165 Y N 2.695 122.625 120.300 -0.616 0.000 2.536 165 Y HA 0.618 5.168 4.550 -0.000 0.000 0.347 165 Y C -0.766 174.858 175.900 -0.460 0.000 1.000 165 Y CA -1.034 56.701 58.100 -0.610 0.000 1.051 165 Y CB 1.878 39.751 38.460 -0.977 0.000 1.259 165 Y HN 0.622 nan 8.280 nan 0.000 0.468 166 Y N 1.351 121.491 120.300 -0.268 0.000 2.352 166 Y HA 0.714 5.264 4.550 0.000 0.000 0.339 166 Y C -1.343 174.333 175.900 -0.372 0.000 0.992 166 Y CA -1.349 56.488 58.100 -0.439 0.000 1.100 166 Y CB 1.182 39.349 38.460 -0.488 0.000 1.192 166 Y HN 0.385 nan 8.280 nan 0.000 0.458 167 V N 6.360 125.480 119.914 -1.324 0.000 2.398 167 V HA 0.321 4.441 4.120 0.000 0.000 0.286 167 V C -0.164 175.204 176.094 -1.210 0.000 1.026 167 V CA -0.829 60.826 62.300 -1.074 0.000 0.868 167 V CB 1.250 32.317 31.823 -1.261 0.000 0.982 167 V HN 0.933 nan 8.190 nan 0.000 0.443 168 S N 6.546 121.877 115.700 -0.616 0.000 2.576 168 S HA 0.152 4.622 4.470 0.000 0.000 0.272 168 S C -1.159 173.329 174.600 -0.188 0.000 1.352 168 S CA -0.612 57.393 58.200 -0.326 0.000 1.021 168 S CB 0.454 63.595 63.200 -0.098 0.000 0.887 168 S HN 0.663 nan 8.310 nan 0.000 0.542 169 P HA -0.161 nan 4.420 nan 0.000 0.220 169 P C 0.464 177.473 177.300 -0.486 0.000 1.144 169 P CA 1.640 64.652 63.100 -0.147 0.000 0.800 169 P CB -0.326 31.338 31.700 -0.059 0.000 0.772 170 D N -2.290 117.898 120.400 -0.353 0.000 2.339 170 D HA -0.079 4.561 4.640 0.000 0.000 0.217 170 D C 0.253 176.372 176.300 -0.303 0.000 1.050 170 D CA -0.413 53.346 54.000 -0.401 0.000 0.856 170 D CB -0.897 39.811 40.800 -0.152 0.000 0.922 170 D HN 0.006 nan 8.370 nan 0.000 0.518 171 F N -0.239 119.747 119.950 0.061 0.000 3.057 171 F HA -0.264 4.263 4.527 -0.000 0.000 0.287 171 F C 1.235 177.052 175.800 0.029 0.000 0.834 171 F CA -0.061 57.979 58.000 0.065 0.000 1.147 171 F CB -2.213 36.902 39.000 0.192 0.000 1.245 171 F HN 0.192 nan 8.300 nan 0.000 0.509 172 R N -1.094 119.479 120.500 0.122 0.000 2.206 172 R HA 0.201 4.541 4.340 0.000 0.000 0.198 172 R C 0.487 176.820 176.300 0.055 0.000 0.986 172 R CA 1.003 57.152 56.100 0.082 0.000 1.029 172 R CB 0.334 30.661 30.300 0.046 0.000 0.966 172 R HN 0.221 nan 8.270 nan 0.000 0.487 173 T N 1.482 116.050 114.554 0.023 0.000 2.807 173 T HA 0.417 4.767 4.350 0.000 0.000 0.279 173 T C -0.633 174.055 174.700 -0.020 0.000 0.993 173 T CA -0.398 61.711 62.100 0.015 0.000 0.970 173 T CB 2.803 71.680 68.868 0.016 0.000 0.950 173 T HN -0.249 nan 8.240 nan 0.000 0.441 174 V N 3.849 123.781 119.914 0.029 0.000 2.407 174 V HA 0.642 4.762 4.120 0.000 0.000 0.291 174 V C 0.283 176.444 176.094 0.111 0.000 1.018 174 V CA -0.799 61.526 62.300 0.042 0.000 0.842 174 V CB 1.470 33.355 31.823 0.103 0.000 0.996 174 V HN 1.078 nan 8.190 nan 0.000 0.426 175 T N 3.901 118.521 114.554 0.109 0.000 2.824 175 T HA 0.626 4.976 4.350 0.000 0.000 0.282 175 T C -2.868 171.902 174.700 0.116 0.000 0.993 175 T CA -2.385 59.792 62.100 0.127 0.000 0.967 175 T CB 2.424 71.347 68.868 0.091 0.000 0.960 175 T HN 0.431 nan 8.240 nan 0.000 0.441 176 P HA 0.211 nan 4.420 nan 0.000 0.271 176 P C 0.331 177.507 177.300 -0.207 0.000 1.216 176 P CA -0.524 62.449 63.100 -0.212 0.000 0.771 176 P CB 0.871 32.476 31.700 -0.159 0.000 0.864 177 I N 2.848 123.235 120.570 -0.306 0.000 2.899 177 I HA 0.268 4.438 4.170 0.000 0.000 0.257 177 I C 1.344 177.335 176.117 -0.211 0.000 1.115 177 I CA 0.581 61.773 61.300 -0.180 0.000 1.451 177 I CB -0.152 37.788 38.000 -0.099 0.000 1.251 177 I HN 0.346 nan 8.210 nan 0.000 0.456 178 I N 0.264 120.657 120.570 -0.295 0.000 2.722 178 I HA 0.250 4.420 4.170 0.000 0.000 0.292 178 I C -1.204 174.738 176.117 -0.292 0.000 1.267 178 I CA -0.357 60.795 61.300 -0.247 0.000 1.036 178 I CB 2.173 40.040 38.000 -0.221 0.000 1.281 178 I HN 0.108 nan 8.210 nan 0.000 0.423 179 Q N 3.841 123.517 119.800 -0.205 0.000 2.962 179 Q HA 0.511 4.851 4.340 0.000 0.000 0.282 179 Q C -0.428 175.508 176.000 -0.105 0.000 1.058 179 Q CA -0.973 54.733 55.803 -0.160 0.000 0.854 179 Q CB 1.282 29.955 28.738 -0.108 0.000 1.441 179 Q HN 0.697 nan 8.270 nan 0.000 0.497 180 N N -0.130 118.532 118.700 -0.063 0.000 2.780 180 N HA -0.151 4.589 4.740 0.000 0.000 0.247 180 N C -1.775 173.703 175.510 -0.054 0.000 1.076 180 N CA 0.421 53.443 53.050 -0.046 0.000 0.688 180 N CB -0.960 37.508 38.487 -0.032 0.000 0.957 180 N HN 0.386 nan 8.380 nan 0.000 0.551 181 I N 0.049 120.575 120.570 -0.073 0.000 2.406 181 I HA 0.198 4.368 4.170 0.000 0.000 0.290 181 I C 0.173 176.258 176.117 -0.054 0.000 0.999 181 I CA -0.742 60.510 61.300 -0.080 0.000 1.124 181 I CB 1.701 39.596 38.000 -0.175 0.000 1.289 181 I HN 0.015 nan 8.210 nan 0.000 0.441 182 S N 5.376 121.059 115.700 -0.028 0.000 3.455 182 S HA 0.169 4.639 4.470 0.000 0.000 0.288 182 S C -0.128 174.418 174.600 -0.090 0.000 1.231 182 S CA -0.322 57.846 58.200 -0.052 0.000 1.031 182 S CB -0.503 62.693 63.200 -0.007 0.000 1.570 182 S HN 0.504 nan 8.310 nan 0.000 0.519 183 V N 0.449 120.278 119.914 -0.142 0.000 4.139 183 V HA -0.208 3.912 4.120 0.000 0.000 0.423 183 V C 0.618 176.618 176.094 -0.157 0.000 0.673 183 V CA 0.204 62.335 62.300 -0.282 0.000 1.778 183 V CB -2.459 29.054 31.823 -0.517 0.000 2.178 183 V HN 0.900 nan 8.190 nan 0.000 0.486 184 A N 3.343 126.144 122.820 -0.031 0.000 2.440 184 A HA 0.672 4.992 4.320 0.000 0.000 0.251 184 A C 0.833 178.527 177.584 0.184 0.000 1.089 184 A CA 0.827 52.892 52.037 0.047 0.000 0.779 184 A CB 0.706 19.736 19.000 0.049 0.000 1.022 184 A HN 0.865 nan 8.150 nan 0.000 0.492 185 N N 1.679 120.485 118.700 0.178 0.000 3.327 185 N HA 0.167 4.907 4.740 0.000 0.000 0.196 185 N C 0.861 176.464 175.510 0.154 0.000 1.296 185 N CA 0.840 54.046 53.050 0.261 0.000 1.122 185 N CB -0.033 38.584 38.487 0.217 0.000 1.279 185 N HN 0.731 nan 8.380 nan 0.000 0.559 186 G N 1.106 109.963 108.800 0.094 0.000 2.539 186 G HA2 0.528 4.488 3.960 0.000 0.000 0.258 186 G HA3 0.528 4.488 3.960 0.000 0.000 0.258 186 G C -0.636 174.324 174.900 0.100 0.000 1.202 186 G CA -0.191 44.948 45.100 0.066 0.000 0.851 186 G HN 0.434 nan 8.290 nan 0.000 0.556 187 I N -0.138 120.497 120.570 0.110 0.000 2.842 187 I HA 0.674 4.844 4.170 0.000 0.000 0.297 187 I C -0.864 175.345 176.117 0.154 0.000 1.380 187 I CA -0.757 60.620 61.300 0.130 0.000 1.018 187 I CB 2.112 40.184 38.000 0.120 0.000 1.311 187 I HN 0.897 nan 8.210 nan 0.000 0.439 188 A N 6.466 129.394 122.820 0.180 0.000 2.605 188 A HA 0.710 5.030 4.320 0.000 0.000 0.294 188 A C -2.288 175.419 177.584 0.206 0.000 1.062 188 A CA -0.513 51.651 52.037 0.212 0.000 0.682 188 A CB 1.534 20.672 19.000 0.231 0.000 1.278 188 A HN 0.625 nan 8.150 nan 0.000 0.410 189 L N 1.796 123.122 121.223 0.172 0.000 2.334 189 L HA 0.553 4.893 4.340 0.000 0.000 0.276 189 L C 1.028 177.974 176.870 0.126 0.000 1.014 189 L CA -0.667 54.228 54.840 0.093 0.000 0.815 189 L CB 2.177 44.283 42.059 0.079 0.000 1.268 189 L HN 0.999 nan 8.230 nan 0.000 0.428 190 S N -0.642 115.115 115.700 0.095 0.000 2.596 190 S HA 0.024 4.494 4.470 0.000 0.000 0.260 190 S C 1.312 175.886 174.600 -0.043 0.000 1.336 190 S CA -0.033 58.220 58.200 0.088 0.000 0.993 190 S CB 1.014 64.262 63.200 0.080 0.000 0.923 190 S HN 0.819 nan 8.310 nan 0.000 0.567 191 T N -1.366 113.114 114.554 -0.123 0.000 2.759 191 T HA -0.202 4.148 4.350 0.000 0.000 0.269 191 T C 1.018 175.724 174.700 0.011 0.000 1.042 191 T CA 1.530 63.525 62.100 -0.175 0.000 1.140 191 T CB -0.972 67.835 68.868 -0.102 0.000 0.864 191 T HN 0.830 nan 8.240 nan 0.000 0.455 192 D N 1.332 121.740 120.400 0.015 0.000 2.340 192 D HA 0.014 4.654 4.640 0.000 0.000 0.220 192 D C 0.629 176.943 176.300 0.023 0.000 1.039 192 D CA 0.085 54.103 54.000 0.029 0.000 0.866 192 D CB -0.756 40.052 40.800 0.013 0.000 0.913 192 D HN 0.685 nan 8.370 nan 0.000 0.523 193 E N -0.584 119.627 120.200 0.019 0.000 2.883 193 E HA -0.286 4.064 4.350 0.000 0.000 0.271 193 E C 0.522 177.092 176.600 -0.049 0.000 1.049 193 E CA 0.761 57.166 56.400 0.008 0.000 0.817 193 E CB -1.445 28.294 29.700 0.065 0.000 1.407 193 E HN 0.470 nan 8.360 nan 0.000 0.434 194 K N 0.125 120.483 120.400 -0.071 0.000 2.367 194 K HA 0.183 4.503 4.320 0.000 0.000 0.194 194 K C 0.216 176.710 176.600 -0.177 0.000 1.027 194 K CA 0.328 56.551 56.287 -0.107 0.000 1.075 194 K CB 1.158 33.607 32.500 -0.084 0.000 0.845 194 K HN -0.092 nan 8.250 nan 0.000 0.529 195 V N 1.949 121.738 119.914 -0.208 0.000 2.588 195 V HA 0.304 4.424 4.120 0.000 0.000 0.304 195 V C -1.291 174.555 176.094 -0.414 0.000 1.042 195 V CA -1.040 61.046 62.300 -0.357 0.000 0.877 195 V CB 1.960 33.532 31.823 -0.417 0.000 0.996 195 V HN -0.002 nan 8.190 nan 0.000 0.425 196 L N 4.870 125.794 121.223 -0.499 0.000 2.333 196 L HA 0.690 5.030 4.340 0.000 0.000 0.280 196 L C -1.336 175.280 176.870 -0.424 0.000 1.004 196 L CA -0.133 54.456 54.840 -0.419 0.000 0.820 196 L CB 1.399 43.186 42.059 -0.452 0.000 1.247 196 L HN 0.648 nan 8.230 nan 0.000 0.416 197 W N 4.951 126.190 121.300 -0.102 0.000 2.469 197 W HA 0.742 5.402 4.660 0.000 0.000 0.320 197 W C -0.812 175.687 176.519 -0.033 0.000 1.086 197 W CA -0.641 56.669 57.345 -0.057 0.000 1.211 197 W CB 1.782 31.220 29.460 -0.037 0.000 1.298 197 W HN 0.230 nan 8.180 nan 0.000 0.525 198 V N 2.163 122.220 119.914 0.239 0.000 2.808 198 V HA 0.523 4.643 4.120 0.000 0.000 0.308 198 V C -0.168 176.060 176.094 0.224 0.000 1.099 198 V CA -1.100 61.293 62.300 0.156 0.000 0.920 198 V CB 1.937 33.770 31.823 0.017 0.000 1.014 198 V HN 0.537 nan 8.190 nan 0.000 0.425 199 T N 0.132 114.786 114.554 0.168 0.000 2.824 199 T HA 0.643 4.993 4.350 0.000 0.000 0.280 199 T C -0.531 174.253 174.700 0.139 0.000 0.995 199 T CA -0.612 61.587 62.100 0.166 0.000 1.009 199 T CB 1.907 70.800 68.868 0.041 0.000 0.955 199 T HN 0.776 nan 8.240 nan 0.000 0.452 200 E N 2.448 122.756 120.200 0.180 0.000 2.063 200 E HA 0.265 4.615 4.350 0.000 0.000 0.265 200 E C 0.532 177.165 176.600 0.055 0.000 0.919 200 E CA -0.548 55.926 56.400 0.124 0.000 0.756 200 E CB 0.635 30.477 29.700 0.236 0.000 1.120 200 E HN 0.779 nan 8.360 nan 0.000 0.414 201 T N 1.730 116.281 114.554 -0.005 0.000 2.674 201 T HA -0.188 4.162 4.350 0.000 0.000 0.265 201 T C 1.768 176.466 174.700 -0.003 0.000 1.039 201 T CA 2.059 64.142 62.100 -0.028 0.000 1.150 201 T CB -0.272 68.567 68.868 -0.048 0.000 0.864 201 T HN 0.653 nan 8.240 nan 0.000 0.427 202 T N -0.405 114.140 114.554 -0.015 0.000 3.160 202 T HA 0.402 4.752 4.350 0.000 0.000 0.257 202 T C 1.458 176.203 174.700 0.075 0.000 1.147 202 T CA 0.617 62.737 62.100 0.034 0.000 1.064 202 T CB -0.152 68.738 68.868 0.036 0.000 0.949 202 T HN 0.329 nan 8.240 nan 0.000 0.526 203 A N 0.878 123.747 122.820 0.081 0.000 2.508 203 A HA 0.410 4.730 4.320 0.000 0.000 0.250 203 A C 0.735 178.402 177.584 0.139 0.000 1.208 203 A CA -0.394 51.709 52.037 0.109 0.000 0.960 203 A CB -0.047 19.015 19.000 0.103 0.000 1.099 203 A HN 0.338 nan 8.150 nan 0.000 0.542 204 N N 0.498 119.282 118.700 0.141 0.000 2.714 204 N HA -0.134 4.606 4.740 0.000 0.000 0.253 204 N C -0.635 175.061 175.510 0.311 0.000 1.024 204 N CA 1.004 54.190 53.050 0.227 0.000 0.726 204 N CB -0.815 37.816 38.487 0.239 0.000 0.908 204 N HN 0.708 nan 8.380 nan 0.000 0.542 205 R N -0.153 120.487 120.500 0.235 0.000 2.744 205 R HA 0.567 4.907 4.340 0.000 0.000 0.279 205 R C -0.539 175.851 176.300 0.150 0.000 0.977 205 R CA -0.986 55.111 56.100 -0.006 0.000 0.906 205 R CB 1.702 31.800 30.300 -0.337 0.000 1.197 205 R HN 0.066 nan 8.270 nan 0.000 0.463 206 L N 2.268 123.444 121.223 -0.079 0.000 2.307 206 L HA 0.381 4.721 4.340 0.000 0.000 0.284 206 L C -0.825 175.931 176.870 -0.190 0.000 1.023 206 L CA -0.182 54.677 54.840 0.033 0.000 0.810 206 L CB 1.001 42.946 42.059 -0.191 0.000 1.231 206 L HN 0.519 nan 8.230 nan 0.000 0.423 207 H N 5.069 124.158 119.070 0.030 0.000 2.457 207 H HA 0.445 5.001 4.556 -0.000 0.000 0.335 207 H C -0.758 174.531 175.328 -0.065 0.000 1.115 207 H CA -0.663 55.360 56.048 -0.041 0.000 1.219 207 H CB 2.002 31.731 29.762 -0.054 0.000 1.471 207 H HN 0.479 nan 8.280 nan 0.000 0.491 208 R N 3.942 124.377 120.500 -0.109 0.000 2.409 208 R HA 0.370 4.710 4.340 0.000 0.000 0.313 208 R C -1.261 174.828 176.300 -0.352 0.000 0.953 208 R CA -0.656 55.176 56.100 -0.446 0.000 0.849 208 R CB 0.557 30.536 30.300 -0.535 0.000 1.171 208 R HN 0.573 nan 8.270 nan 0.000 0.458 209 I N 3.688 124.017 120.570 -0.402 0.000 2.382 209 I HA 0.332 4.502 4.170 0.000 0.000 0.285 209 I C 0.133 176.052 176.117 -0.329 0.000 1.007 209 I CA -0.738 60.383 61.300 -0.298 0.000 1.142 209 I CB 1.942 39.795 38.000 -0.246 0.000 1.289 209 I HN 0.577 nan 8.210 nan 0.000 0.453 210 A N 8.139 130.794 122.820 -0.274 0.000 2.354 210 A HA 0.674 4.994 4.320 0.000 0.000 0.281 210 A C -0.347 177.108 177.584 -0.214 0.000 1.174 210 A CA -0.217 51.671 52.037 -0.250 0.000 0.828 210 A CB 0.183 19.046 19.000 -0.228 0.000 1.099 210 A HN 0.709 nan 8.150 nan 0.000 0.516 211 L N 2.313 123.416 121.223 -0.200 0.000 2.334 211 L HA 0.393 4.733 4.340 0.000 0.000 0.275 211 L C 0.530 177.318 176.870 -0.136 0.000 1.036 211 L CA -0.905 53.835 54.840 -0.166 0.000 0.807 211 L CB 1.116 43.075 42.059 -0.166 0.000 1.231 211 L HN 0.650 nan 8.230 nan 0.000 0.438 212 E N 0.856 120.984 120.200 -0.120 0.000 2.397 212 E HA -0.006 4.344 4.350 0.000 0.000 0.254 212 E C 0.141 176.689 176.600 -0.086 0.000 1.231 212 E CA -0.068 56.272 56.400 -0.100 0.000 0.954 212 E CB 0.628 30.274 29.700 -0.090 0.000 1.024 212 E HN 0.534 nan 8.360 nan 0.000 0.481 213 D N 0.441 120.800 120.400 -0.069 0.000 2.221 213 D HA -0.176 4.464 4.640 0.000 0.000 0.204 213 D C 1.071 177.336 176.300 -0.058 0.000 0.982 213 D CA 1.307 55.274 54.000 -0.055 0.000 0.857 213 D CB -0.022 40.754 40.800 -0.040 0.000 0.934 213 D HN 0.416 nan 8.370 nan 0.000 0.475 214 D N -0.422 119.937 120.400 -0.068 0.000 2.371 214 D HA -0.017 4.623 4.640 0.000 0.000 0.221 214 D C 1.743 177.965 176.300 -0.131 0.000 0.986 214 D CA 0.947 54.900 54.000 -0.079 0.000 0.899 214 D CB -0.615 40.144 40.800 -0.069 0.000 0.902 214 D HN 0.242 nan 8.370 nan 0.000 0.530 215 G N -0.138 108.585 108.800 -0.129 0.000 2.168 215 G HA2 -0.322 3.638 3.960 0.000 0.000 0.263 215 G HA3 -0.322 3.638 3.960 0.000 0.000 0.263 215 G C 0.946 175.713 174.900 -0.221 0.000 0.977 215 G CA 1.287 46.291 45.100 -0.160 0.000 0.659 215 G HN 1.026 nan 8.290 nan 0.000 0.533 216 V N -4.406 115.394 119.914 -0.191 0.000 3.485 216 V HA 0.477 4.597 4.120 0.000 0.000 0.280 216 V C 0.737 176.773 176.094 -0.097 0.000 1.495 216 V CA 0.959 63.165 62.300 -0.157 0.000 1.018 216 V CB 0.621 32.352 31.823 -0.154 0.000 0.818 216 V HN 0.262 nan 8.190 nan 0.000 0.436 217 T N 3.049 117.545 114.554 -0.097 0.000 2.795 217 T HA 0.666 5.016 4.350 0.000 0.000 0.282 217 T C -0.118 174.520 174.700 -0.103 0.000 0.980 217 T CA -0.057 61.991 62.100 -0.086 0.000 1.012 217 T CB 1.802 70.626 68.868 -0.074 0.000 0.936 217 T HN 0.231 nan 8.240 nan 0.000 0.457 218 I N 3.371 123.878 120.570 -0.104 0.000 2.441 218 I HA 0.136 4.306 4.170 0.000 0.000 0.287 218 I C 1.080 177.116 176.117 -0.135 0.000 1.049 218 I CA -0.608 60.617 61.300 -0.125 0.000 1.381 218 I CB 0.733 38.664 38.000 -0.115 0.000 1.409 218 I HN 0.514 nan 8.210 nan 0.000 0.523 219 Q N 7.240 126.937 119.800 -0.172 0.000 2.479 219 Q HA 0.101 4.441 4.340 0.000 0.000 0.267 219 Q C -2.058 173.785 176.000 -0.262 0.000 1.071 219 Q CA -1.391 54.284 55.803 -0.213 0.000 0.935 219 Q CB -0.044 28.539 28.738 -0.259 0.000 1.295 219 Q HN 0.376 nan 8.270 nan 0.000 0.476 220 P HA -0.137 nan 4.420 nan 0.000 0.261 220 P C -0.432 176.459 177.300 -0.682 0.000 1.183 220 P CA 0.348 63.279 63.100 -0.283 0.000 0.761 220 P CB -0.134 31.463 31.700 -0.170 0.000 0.785 221 F N 0.726 120.651 119.950 -0.042 0.000 3.019 221 F HA -0.199 4.328 4.527 0.000 0.000 0.259 221 F C 0.830 176.597 175.800 -0.055 0.000 0.976 221 F CA 0.537 58.512 58.000 -0.042 0.000 0.876 221 F CB -2.806 36.174 39.000 -0.033 0.000 0.784 221 F HN 0.375 nan 8.300 nan 0.000 0.786 222 G N -0.199 108.482 108.800 -0.198 0.000 2.777 222 G HA2 0.396 4.356 3.960 0.000 0.000 0.211 222 G HA3 0.396 4.356 3.960 0.000 0.000 0.211 222 G C 0.578 175.397 174.900 -0.136 0.000 1.149 222 G CA 0.226 45.199 45.100 -0.212 0.000 0.785 222 G HN 1.102 nan 8.290 nan 0.000 0.536 223 A N 1.222 123.996 122.820 -0.076 0.000 2.294 223 A HA 0.661 4.981 4.320 0.000 0.000 0.316 223 A C 0.478 178.051 177.584 -0.019 0.000 1.359 223 A CA 0.024 52.025 52.037 -0.060 0.000 0.956 223 A CB 0.176 19.151 19.000 -0.041 0.000 1.155 223 A HN 0.372 nan 8.150 nan 0.000 0.544 224 T N -0.800 113.723 114.554 -0.050 0.000 2.858 224 T HA 0.754 5.104 4.350 0.000 0.000 0.285 224 T C -0.382 174.245 174.700 -0.120 0.000 1.052 224 T CA -0.643 61.426 62.100 -0.052 0.000 1.009 224 T CB 1.101 69.942 68.868 -0.044 0.000 1.241 224 T HN 0.351 nan 8.240 nan 0.000 0.542 225 I N 2.378 122.853 120.570 -0.157 0.000 2.595 225 I HA 0.289 4.459 4.170 0.000 0.000 0.275 225 I C -1.547 174.440 176.117 -0.216 0.000 1.092 225 I CA -2.179 58.942 61.300 -0.299 0.000 1.145 225 I CB 2.117 39.856 38.000 -0.434 0.000 1.276 225 I HN 0.601 nan 8.210 nan 0.000 0.497 226 P HA -0.095 nan 4.420 nan 0.000 0.229 226 P C -0.302 176.942 177.300 -0.094 0.000 1.160 226 P CA 1.066 64.090 63.100 -0.127 0.000 0.777 226 P CB 0.440 32.088 31.700 -0.088 0.000 0.814 227 Y N -0.923 119.146 120.300 -0.385 0.000 2.482 227 Y HA 0.425 4.975 4.550 0.000 0.000 0.334 227 Y C -1.397 174.181 175.900 -0.537 0.000 1.091 227 Y CA -1.357 56.496 58.100 -0.411 0.000 1.027 227 Y CB 1.238 39.355 38.460 -0.571 0.000 1.306 227 Y HN -0.310 nan 8.280 nan 0.000 0.446 228 Y N 5.903 125.740 120.300 -0.772 0.000 2.356 228 Y HA 0.426 4.976 4.550 0.000 0.000 0.334 228 Y C -0.491 175.037 175.900 -0.619 0.000 0.958 228 Y CA -0.681 57.124 58.100 -0.493 0.000 1.196 228 Y CB 0.499 38.769 38.460 -0.317 0.000 1.137 228 Y HN 0.462 nan 8.280 nan 0.000 0.485 229 F N 0.844 120.768 119.950 -0.044 0.000 2.408 229 F HA 0.414 4.941 4.527 -0.000 0.000 0.303 229 F C 0.977 176.816 175.800 0.064 0.000 1.268 229 F CA 0.132 58.194 58.000 0.103 0.000 1.218 229 F CB 0.618 39.735 39.000 0.195 0.000 1.283 229 F HN 0.231 nan 8.300 nan 0.000 0.545 230 T N -0.657 114.095 114.554 0.330 0.000 2.894 230 T HA 0.591 4.941 4.350 0.000 0.000 0.309 230 T C -0.748 174.060 174.700 0.179 0.000 1.208 230 T CA 0.077 62.293 62.100 0.193 0.000 1.016 230 T CB 1.123 70.064 68.868 0.123 0.000 1.192 230 T HN 1.340 nan 8.240 nan 0.000 0.491 231 G N 2.349 111.234 108.800 0.141 0.000 2.675 231 G HA2 0.011 3.971 3.960 0.000 0.000 0.686 231 G HA3 0.011 3.971 3.960 0.000 0.000 0.686 231 G C -0.971 174.018 174.900 0.149 0.000 1.215 231 G CA -0.476 44.703 45.100 0.131 0.000 0.777 231 G HN 1.114 nan 8.290 nan 0.000 0.638 232 H N 0.966 120.063 119.070 0.045 0.000 2.548 232 H HA 0.399 4.955 4.556 0.000 0.000 0.331 232 H C 1.117 176.460 175.328 0.025 0.000 1.093 232 H CA 0.424 56.497 56.048 0.042 0.000 1.367 232 H CB 1.490 31.268 29.762 0.028 0.000 1.455 232 H HN 0.705 nan 8.280 nan 0.000 0.519 233 E N 2.447 122.416 120.200 -0.386 0.000 2.057 233 E HA 0.205 4.555 4.350 0.000 0.000 0.190 233 E C 0.337 176.887 176.600 -0.085 0.000 0.969 233 E CA 0.568 56.681 56.400 -0.478 0.000 0.812 233 E CB 0.514 30.008 29.700 -0.343 0.000 0.777 233 E HN 0.890 nan 8.360 nan 0.000 0.455 234 G N 0.160 108.937 108.800 -0.038 0.000 2.324 234 G HA2 0.089 4.049 3.960 0.000 0.000 0.293 234 G HA3 0.089 4.049 3.960 0.000 0.000 0.293 234 G C -2.980 171.830 174.900 -0.149 0.000 1.297 234 G CA -0.995 44.072 45.100 -0.054 0.000 0.853 234 G HN -0.122 nan 8.290 nan 0.000 0.535 235 P HA 0.201 nan 4.420 nan 0.000 0.268 235 P C -0.752 176.434 177.300 -0.191 0.000 1.205 235 P CA 0.444 63.229 63.100 -0.525 0.000 0.771 235 P CB 2.064 33.127 31.700 -1.062 0.000 0.858 236 D N 0.799 121.128 120.400 -0.118 0.000 2.723 236 D HA 0.162 4.802 4.640 0.000 0.000 0.205 236 D C -0.092 176.172 176.300 -0.061 0.000 1.295 236 D CA -0.318 53.661 54.000 -0.036 0.000 1.112 236 D CB 0.882 41.696 40.800 0.023 0.000 1.193 236 D HN 0.260 nan 8.370 nan 0.000 0.610 237 S N -0.749 114.883 115.700 -0.112 0.000 2.584 237 S HA 0.363 4.833 4.470 0.000 0.000 0.270 237 S C 0.348 174.819 174.600 -0.216 0.000 1.346 237 S CA -0.398 57.654 58.200 -0.247 0.000 1.018 237 S CB 0.427 63.223 63.200 -0.673 0.000 0.899 237 S HN 0.571 nan 8.310 nan 0.000 0.542 238 C N -0.085 119.116 119.300 -0.164 0.000 3.318 238 C HA 0.948 5.408 4.460 0.000 0.000 0.322 238 C C -0.443 174.586 174.990 0.064 0.000 1.398 238 C CA -1.267 57.738 59.018 -0.021 0.000 1.339 238 C CB 0.283 28.046 27.740 0.037 0.000 1.668 238 C HN 1.205 nan 8.230 nan 0.000 0.462 239 C N 1.038 120.437 119.300 0.165 0.000 3.288 239 C HA 0.889 5.349 4.460 0.000 0.000 0.318 239 C C -0.455 174.731 174.990 0.328 0.000 1.356 239 C CA -0.659 58.507 59.018 0.247 0.000 1.359 239 C CB 0.465 28.371 27.740 0.276 0.000 1.688 239 C HN 1.414 nan 8.230 nan 0.000 0.467 240 I N 0.147 120.910 120.570 0.321 0.000 3.100 240 I HA 0.934 5.104 4.170 0.000 0.000 0.312 240 I C -0.611 175.719 176.117 0.356 0.000 1.063 240 I CA -0.362 61.133 61.300 0.324 0.000 1.031 240 I CB 1.654 39.746 38.000 0.154 0.000 1.243 240 I HN 0.891 nan 8.210 nan 0.000 0.483 241 D N 0.088 120.660 120.400 0.287 0.000 2.553 241 D HA 0.256 4.896 4.640 0.000 0.000 0.249 241 D C 0.644 176.960 176.300 0.027 0.000 1.062 241 D CA -0.333 53.670 54.000 0.005 0.000 1.085 241 D CB 1.263 42.054 40.800 -0.014 0.000 1.350 241 D HN 0.619 nan 8.370 nan 0.000 0.575 242 S N -1.127 114.552 115.700 -0.035 0.000 2.500 242 S HA -0.145 4.325 4.470 0.000 0.000 0.239 242 S C 0.534 175.165 174.600 0.051 0.000 0.989 242 S CA 0.760 58.986 58.200 0.043 0.000 0.951 242 S CB -0.368 62.842 63.200 0.017 0.000 0.759 242 S HN 0.443 nan 8.310 nan 0.000 0.523 243 D N 1.208 121.652 120.400 0.074 0.000 2.340 243 D HA 0.175 4.815 4.640 0.000 0.000 0.217 243 D C -0.082 176.259 176.300 0.069 0.000 1.081 243 D CA 0.096 54.147 54.000 0.085 0.000 0.842 243 D CB -0.139 40.760 40.800 0.164 0.000 0.934 243 D HN 0.218 nan 8.370 nan 0.000 0.511 244 D N 0.436 120.875 120.400 0.066 0.000 2.981 244 D HA -0.151 4.489 4.640 0.000 0.000 0.223 244 D C -0.389 175.943 176.300 0.053 0.000 1.151 244 D CA 0.479 54.521 54.000 0.070 0.000 0.827 244 D CB -1.004 39.847 40.800 0.084 0.000 1.101 244 D HN 0.290 nan 8.370 nan 0.000 0.426 245 N N 0.610 119.349 118.700 0.064 0.000 2.530 245 N HA 0.349 5.089 4.740 0.000 0.000 0.277 245 N C 0.216 175.691 175.510 -0.059 0.000 1.168 245 N CA -0.151 52.866 53.050 -0.054 0.000 0.979 245 N CB 1.333 39.768 38.487 -0.086 0.000 1.141 245 N HN 0.242 nan 8.380 nan 0.000 0.459 246 L N 2.507 123.572 121.223 -0.264 0.000 2.296 246 L HA 0.378 4.718 4.340 0.000 0.000 0.286 246 L C -1.164 175.617 176.870 -0.148 0.000 1.023 246 L CA -0.738 53.965 54.840 -0.228 0.000 0.812 246 L CB 0.554 42.229 42.059 -0.641 0.000 1.223 246 L HN 0.502 nan 8.230 nan 0.000 0.421 247 Y N 3.781 124.115 120.300 0.057 0.000 2.342 247 Y HA 0.415 4.965 4.550 0.000 0.000 0.338 247 Y C -0.021 175.915 175.900 0.059 0.000 0.965 247 Y CA -0.762 57.382 58.100 0.074 0.000 1.159 247 Y CB 1.878 40.369 38.460 0.052 0.000 1.157 247 Y HN 0.166 nan 8.280 nan 0.000 0.486 248 V N 4.019 124.054 119.914 0.200 0.000 2.378 248 V HA 0.656 4.776 4.120 0.000 0.000 0.288 248 V C 0.307 176.451 176.094 0.084 0.000 1.016 248 V CA -0.970 61.417 62.300 0.145 0.000 0.840 248 V CB 1.005 32.977 31.823 0.248 0.000 0.994 248 V HN 0.936 nan 8.190 nan 0.000 0.431 252 G N 3.688 112.066 108.800 -0.704 0.000 2.184 252 G HA2 -0.281 3.679 3.960 0.000 0.000 0.264 252 G HA3 -0.281 3.679 3.960 0.000 0.000 0.264 252 G C 0.410 175.186 174.900 -0.207 0.000 0.975 252 G CA 0.729 45.534 45.100 -0.491 0.000 0.642 252 G HN 0.629 nan 8.290 nan 0.000 0.536 253 Q N -0.695 119.017 119.800 -0.147 0.000 2.189 253 Q HA 0.415 4.755 4.340 0.000 0.000 0.223 253 Q C 1.565 177.528 176.000 -0.062 0.000 0.828 253 Q CA 0.170 55.934 55.803 -0.065 0.000 0.967 253 Q CB 1.125 29.851 28.738 -0.019 0.000 1.139 253 Q HN 1.445 nan 8.270 nan 0.000 0.497 254 G N 3.055 111.800 108.800 -0.091 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 -0.076 174.772 174.900 -0.087 0.000 1.020 254 G CA 1.091 46.134 45.100 -0.095 0.000 1.026 254 G HN 0.429 nan 8.290 nan 0.000 0.512 255 R N -3.017 117.447 120.500 -0.061 0.000 2.741 255 R HA 0.770 5.110 4.340 0.000 0.000 0.274 255 R C -1.521 174.770 176.300 -0.015 0.000 1.029 255 R CA -1.148 54.926 56.100 -0.044 0.000 0.880 255 R CB 1.226 31.514 30.300 -0.021 0.000 1.264 255 R HN 0.427 nan 8.270 nan 0.000 0.465 256 V N 1.602 121.513 119.914 -0.005 0.000 2.638 256 V HA 0.481 4.601 4.120 0.000 0.000 0.306 256 V C -0.688 175.415 176.094 0.014 0.000 1.052 256 V CA -0.765 61.551 62.300 0.026 0.000 0.885 256 V CB 1.878 33.724 31.823 0.039 0.000 0.999 256 V HN 0.527 nan 8.190 nan 0.000 0.424 257 L N 4.489 125.733 121.223 0.036 0.000 2.325 257 L HA 0.740 5.080 4.340 0.000 0.000 0.278 257 L C -0.822 175.909 176.870 -0.233 0.000 1.023 257 L CA -0.823 53.953 54.840 -0.107 0.000 0.811 257 L CB 2.160 44.203 42.059 -0.028 0.000 1.249 257 L HN 0.384 nan 8.230 nan 0.000 0.431 258 V N 2.416 122.037 119.914 -0.489 0.000 2.495 258 V HA 0.505 4.625 4.120 0.000 0.000 0.298 258 V C -0.632 174.991 176.094 -0.785 0.000 1.031 258 V CA -0.588 61.389 62.300 -0.538 0.000 0.871 258 V CB 1.655 33.238 31.823 -0.399 0.000 0.988 258 V HN 0.400 nan 8.190 nan 0.000 0.432 259 F N 2.393 122.096 119.950 -0.412 0.000 2.579 259 F HA 0.590 5.117 4.527 0.000 0.000 0.324 259 F C 0.508 176.091 175.800 -0.361 0.000 1.058 259 F CA -0.880 56.890 58.000 -0.382 0.000 0.944 259 F CB 1.633 40.355 39.000 -0.463 0.000 1.245 259 F HN 0.644 nan 8.300 nan 0.000 0.477 260 N N 0.617 119.280 118.700 -0.062 0.000 2.418 260 N HA 0.163 4.903 4.740 0.000 0.000 0.283 260 N C 0.526 176.052 175.510 0.027 0.000 1.267 260 N CA -0.720 52.290 53.050 -0.067 0.000 0.975 260 N CB 0.250 38.712 38.487 -0.042 0.000 1.167 260 N HN 0.689 nan 8.380 nan 0.000 0.581 261 K N -0.653 119.794 120.400 0.079 0.000 2.281 261 K HA -0.096 4.224 4.320 0.000 0.000 0.203 261 K C 0.980 177.793 176.600 0.356 0.000 1.046 261 K CA 1.119 57.536 56.287 0.217 0.000 0.938 261 K CB -0.131 32.459 32.500 0.150 0.000 0.737 261 K HN 0.407 nan 8.250 nan 0.000 0.458 262 R N 0.134 120.811 120.500 0.295 0.000 2.317 262 R HA 0.068 4.408 4.340 0.000 0.000 0.208 262 R C 0.551 177.096 176.300 0.409 0.000 0.914 262 R CA 0.457 56.770 56.100 0.356 0.000 1.060 262 R CB 0.417 30.932 30.300 0.358 0.000 1.015 262 R HN 0.575 nan 8.270 nan 0.000 0.498 263 G N 0.374 109.402 108.800 0.381 0.000 2.132 263 G HA2 -0.295 3.665 3.960 0.000 0.000 0.234 263 G HA3 -0.295 3.665 3.960 0.000 0.000 0.234 263 G C -0.362 174.572 174.900 0.057 0.000 0.989 263 G CA -0.291 44.918 45.100 0.183 0.000 0.676 263 G HN 0.301 nan 8.290 nan 0.000 0.522 264 Y N 1.218 121.599 120.300 0.136 0.000 2.323 264 Y HA 0.500 5.050 4.550 0.000 0.000 0.331 264 Y C -1.592 174.294 175.900 -0.023 0.000 1.092 264 Y CA -2.210 55.946 58.100 0.094 0.000 1.150 264 Y CB 1.724 40.207 38.460 0.038 0.000 1.200 264 Y HN -0.006 nan 8.280 nan 0.000 0.472 265 P HA 0.078 nan 4.420 nan 0.000 0.271 265 P C 0.138 177.282 177.300 -0.261 0.000 1.220 265 P CA 0.430 63.205 63.100 -0.542 0.000 0.768 265 P CB 0.987 32.341 31.700 -0.576 0.000 0.848 266 I N -0.230 120.151 120.570 -0.316 0.000 4.541 266 I HA 0.533 4.703 4.170 0.000 0.000 0.337 266 I C 0.301 176.426 176.117 0.013 0.000 1.338 266 I CA -0.344 60.865 61.300 -0.152 0.000 1.244 266 I CB 0.936 38.775 38.000 -0.268 0.000 1.417 266 I HN 0.333 nan 8.210 nan 0.000 0.501 267 G N 1.159 109.919 108.800 -0.065 0.000 2.673 267 G HA2 0.562 4.522 3.960 0.000 0.000 0.292 267 G HA3 0.562 4.522 3.960 0.000 0.000 0.292 267 G C -2.239 172.605 174.900 -0.093 0.000 1.450 267 G CA -0.424 44.702 45.100 0.043 0.000 0.837 267 G HN 0.187 nan 8.290 nan 0.000 0.505 268 Q N 0.029 119.791 119.800 -0.064 0.000 2.289 268 Q HA 0.626 4.966 4.340 0.000 0.000 0.270 268 Q C -1.635 174.331 176.000 -0.056 0.000 1.038 268 Q CA -0.710 55.053 55.803 -0.066 0.000 0.812 268 Q CB 2.262 30.971 28.738 -0.049 0.000 1.300 268 Q HN 0.516 nan 8.270 nan 0.000 0.427 269 I N 4.788 125.329 120.570 -0.048 0.000 2.410 269 I HA 0.352 4.522 4.170 0.000 0.000 0.286 269 I C -0.696 175.384 176.117 -0.061 0.000 1.009 269 I CA -0.560 60.706 61.300 -0.055 0.000 1.111 269 I CB 1.350 39.322 38.000 -0.047 0.000 1.262 269 I HN 0.452 nan 8.210 nan 0.000 0.443 270 L N 6.021 127.202 121.223 -0.070 0.000 2.343 270 L HA 0.531 4.871 4.340 0.000 0.000 0.275 270 L C -0.315 176.467 176.870 -0.147 0.000 1.056 270 L CA -0.935 53.854 54.840 -0.085 0.000 0.804 270 L CB 1.356 43.379 42.059 -0.060 0.000 1.203 270 L HN 0.366 nan 8.230 nan 0.000 0.440 271 I N 2.692 123.142 120.570 -0.201 0.000 2.353 271 I HA 0.323 4.493 4.170 0.000 0.000 0.293 271 I C -2.083 173.873 176.117 -0.268 0.000 0.992 271 I CA -2.593 58.476 61.300 -0.385 0.000 1.268 271 I CB 1.049 38.780 38.000 -0.449 0.000 1.387 271 I HN 0.217 nan 8.210 nan 0.000 0.478 272 P HA 0.144 nan 4.420 nan 0.000 0.264 272 P C 0.834 178.113 177.300 -0.035 0.000 1.183 272 P CA 0.717 63.768 63.100 -0.082 0.000 0.763 272 P CB 0.535 32.245 31.700 0.016 0.000 0.807 273 G N 3.281 112.088 108.800 0.011 0.000 2.176 273 G HA2 -0.331 3.629 3.960 0.000 0.000 0.253 273 G HA3 -0.331 3.629 3.960 0.000 0.000 0.253 273 G C 1.252 176.203 174.900 0.086 0.000 0.979 273 G CA 0.439 45.586 45.100 0.079 0.000 0.641 273 G HN 0.659 nan 8.290 nan 0.000 0.530 274 R N 0.308 120.817 120.500 0.014 0.000 2.091 274 R HA -0.074 4.266 4.340 0.000 0.000 0.238 274 R C 1.574 177.874 176.300 0.001 0.000 1.136 274 R CA 1.831 57.928 56.100 -0.005 0.000 0.959 274 R CB -0.638 29.640 30.300 -0.036 0.000 0.856 274 R HN 0.292 nan 8.270 nan 0.000 0.437 275 D N 1.142 121.548 120.400 0.010 0.000 2.182 275 D HA -0.138 4.502 4.640 0.000 0.000 0.201 275 D C 1.005 177.310 176.300 0.008 0.000 0.986 275 D CA 1.324 55.330 54.000 0.009 0.000 0.847 275 D CB -0.049 40.759 40.800 0.014 0.000 0.942 275 D HN 0.448 nan 8.370 nan 0.000 0.467 276 E N -0.896 119.321 120.200 0.029 0.000 2.479 276 E HA 0.283 4.633 4.350 0.000 0.000 0.193 276 E C 1.248 177.776 176.600 -0.121 0.000 1.049 276 E CA 0.355 56.761 56.400 0.010 0.000 0.870 276 E CB 0.485 30.262 29.700 0.129 0.000 0.944 276 E HN 0.239 nan 8.360 nan 0.000 0.492 277 G N 0.548 109.287 108.800 -0.102 0.000 2.157 277 G HA2 -0.249 3.711 3.960 0.000 0.000 0.239 277 G HA3 -0.249 3.711 3.960 0.000 0.000 0.239 277 G C 0.122 174.890 174.900 -0.219 0.000 0.982 277 G CA -0.083 44.919 45.100 -0.162 0.000 0.650 277 G HN 0.331 nan 8.290 nan 0.000 0.527 281 R N 2.267 122.661 120.500 -0.177 0.000 4.792 281 R HA 0.169 4.509 4.340 0.000 0.000 0.205 281 R C 0.241 176.532 176.300 -0.015 0.000 1.875 281 R CA -0.094 55.875 56.100 -0.219 0.000 1.588 281 R CB -0.053 30.201 30.300 -0.076 0.000 1.401 281 R HN 0.176 nan 8.270 nan 0.000 0.834 282 S N -0.155 115.527 115.700 -0.030 0.000 2.430 282 S HA 0.045 4.515 4.470 0.000 0.000 0.282 282 S C 1.277 175.948 174.600 0.118 0.000 1.186 282 S CA -0.609 57.612 58.200 0.035 0.000 1.060 282 S CB 1.271 64.461 63.200 -0.016 0.000 0.966 282 S HN 0.466 nan 8.310 nan 0.000 0.501 283 T N -1.094 113.551 114.554 0.151 0.000 2.971 283 T HA 0.276 4.626 4.350 0.000 0.000 0.252 283 T C 0.088 174.862 174.700 0.123 0.000 1.022 283 T CA 0.043 62.244 62.100 0.169 0.000 0.980 283 T CB -0.304 68.668 68.868 0.174 0.000 1.044 283 T HN 0.775 nan 8.240 nan 0.000 0.501 284 H N 1.397 120.494 119.070 0.046 0.000 3.086 284 H HA 0.512 5.068 4.556 0.000 0.000 0.353 284 H C -3.206 172.129 175.328 0.013 0.000 1.134 284 H CA -1.257 54.810 56.048 0.032 0.000 1.248 284 H CB 2.941 32.715 29.762 0.021 0.000 1.878 284 H HN 0.008 nan 8.280 nan 0.000 0.527 285 P HA 0.334 nan 4.420 nan 0.000 0.304 285 P C -1.581 175.781 177.300 0.104 0.000 1.381 285 P CA -0.896 62.228 63.100 0.039 0.000 0.995 285 P CB 2.924 34.614 31.700 -0.017 0.000 1.194 286 Q N 1.414 121.184 119.800 -0.049 0.000 2.403 286 Q HA 0.487 4.827 4.340 0.000 0.000 0.267 286 Q C -1.940 174.032 176.000 -0.046 0.000 0.991 286 Q CA -0.323 55.531 55.803 0.085 0.000 0.906 286 Q CB 1.100 30.004 28.738 0.276 0.000 1.422 286 Q HN 0.251 nan 8.270 nan 0.000 0.400 287 F N 2.729 122.701 119.950 0.035 0.000 2.384 287 F HA 0.476 5.003 4.527 -0.000 0.000 0.338 287 F C 0.648 176.162 175.800 -0.477 0.000 1.103 287 F CA -0.515 57.383 58.000 -0.170 0.000 1.157 287 F CB 0.807 39.691 39.000 -0.192 0.000 1.167 287 F HN 0.426 nan 8.300 nan 0.000 0.529 288 I N 5.234 125.544 120.570 -0.433 0.000 2.517 288 I HA 0.094 4.265 4.170 0.000 0.000 0.285 288 I C -2.047 173.709 176.117 -0.603 0.000 1.106 288 I CA -1.706 59.034 61.300 -0.932 0.000 1.402 288 I CB 0.430 38.153 38.000 -0.461 0.000 1.399 288 I HN 0.264 nan 8.210 nan 0.000 0.535 289 P HA -0.081 nan 4.420 nan 0.000 0.263 289 P C 0.797 177.861 177.300 -0.394 0.000 1.168 289 P CA 0.859 63.629 63.100 -0.550 0.000 0.759 289 P CB 0.417 31.788 31.700 -0.548 0.000 0.782 290 G N 1.027 109.598 108.800 -0.382 0.000 2.189 290 G HA2 -0.237 3.723 3.960 0.000 0.000 0.267 290 G HA3 -0.237 3.723 3.960 0.000 0.000 0.267 290 G C 0.389 175.175 174.900 -0.190 0.000 0.975 290 G CA 0.571 45.517 45.100 -0.257 0.000 0.644 290 G HN 0.832 nan 8.290 nan 0.000 0.537 291 T N -1.144 113.293 114.554 -0.195 0.000 2.864 291 T HA 0.564 4.914 4.350 0.000 0.000 0.289 291 T C 1.000 175.635 174.700 -0.107 0.000 1.082 291 T CA 0.227 62.248 62.100 -0.131 0.000 1.009 291 T CB 0.893 69.697 68.868 -0.107 0.000 1.234 291 T HN 0.520 nan 8.240 nan 0.000 0.526 292 N N 0.811 119.482 118.700 -0.048 0.000 2.235 292 N HA 0.126 4.866 4.740 0.000 0.000 0.209 292 N C 0.238 175.863 175.510 0.191 0.000 1.122 292 N CA -0.474 52.597 53.050 0.036 0.000 0.845 292 N CB 0.396 38.868 38.487 -0.023 0.000 1.004 292 N HN 0.430 nan 8.380 nan 0.000 0.499 293 Q N 1.544 121.389 119.800 0.075 0.000 2.307 293 Q HA 0.195 4.535 4.340 0.000 0.000 0.259 293 Q C -1.151 174.737 176.000 -0.186 0.000 0.998 293 Q CA -0.702 55.056 55.803 -0.074 0.000 0.923 293 Q CB 0.778 29.431 28.738 -0.141 0.000 1.196 293 Q HN 0.342 nan 8.270 nan 0.000 0.416 294 L N 5.278 126.269 121.223 -0.388 0.000 2.325 294 L HA 0.452 4.792 4.340 0.000 0.000 0.279 294 L C -1.084 175.514 176.870 -0.453 0.000 1.054 294 L CA -0.354 54.078 54.840 -0.679 0.000 0.804 294 L CB 1.141 42.681 42.059 -0.866 0.000 1.200 294 L HN 0.613 nan 8.230 nan 0.000 0.436 295 I N 6.051 126.393 120.570 -0.380 0.000 2.441 295 I HA 0.432 4.602 4.170 0.000 0.000 0.295 295 I C -0.301 175.732 176.117 -0.141 0.000 0.994 295 I CA -0.404 60.722 61.300 -0.290 0.000 1.144 295 I CB 1.556 39.401 38.000 -0.258 0.000 1.314 295 I HN 0.523 nan 8.210 nan 0.000 0.445 296 I N 5.344 125.888 120.570 -0.043 0.000 2.499 296 I HA 0.346 4.516 4.170 0.000 0.000 0.288 296 I C -0.216 175.979 176.117 0.131 0.000 1.048 296 I CA -0.624 60.702 61.300 0.042 0.000 1.062 296 I CB 2.142 40.166 38.000 0.039 0.000 1.238 296 I HN 0.617 nan 8.210 nan 0.000 0.426 297 C N 2.821 122.192 119.300 0.118 0.000 2.366 297 C HA 0.923 5.383 4.460 0.000 0.000 0.345 297 C C 0.201 175.278 174.990 0.144 0.000 1.209 297 C CA -0.502 58.590 59.018 0.124 0.000 2.050 297 C CB 0.969 28.742 27.740 0.056 0.000 2.359 297 C HN 0.840 nan 8.230 nan 0.000 0.527 298 S N 1.204 117.006 115.700 0.170 0.000 2.615 298 S HA 0.808 5.278 4.470 0.000 0.000 0.269 298 S C -1.399 173.279 174.600 0.129 0.000 1.161 298 S CA -0.530 57.757 58.200 0.144 0.000 0.817 298 S CB 1.614 64.899 63.200 0.142 0.000 1.131 298 S HN 1.245 nan 8.310 nan 0.000 0.467 299 N N 0.159 118.916 118.700 0.095 0.000 2.416 299 N HA 0.503 5.243 4.740 0.000 0.000 0.276 299 N C -1.554 174.008 175.510 0.086 0.000 1.261 299 N CA -0.654 52.445 53.050 0.082 0.000 0.790 299 N CB 1.560 40.079 38.487 0.054 0.000 1.554 299 N HN 0.361 nan 8.380 nan 0.000 0.481 300 D N 0.320 120.778 120.400 0.096 0.000 2.643 300 D HA 0.362 5.002 4.640 0.000 0.000 0.244 300 D C 0.793 177.157 176.300 0.106 0.000 1.257 300 D CA -0.369 53.700 54.000 0.115 0.000 0.831 300 D CB -0.224 40.669 40.800 0.155 0.000 1.043 300 D HN 0.630 nan 8.370 nan 0.000 0.488 301 I N 0.289 120.919 120.570 0.101 0.000 2.145 301 I HA -0.261 3.909 4.170 0.000 0.000 0.244 301 I C 1.241 177.419 176.117 0.100 0.000 1.075 301 I CA 1.145 62.514 61.300 0.116 0.000 1.332 301 I CB -0.141 37.957 38.000 0.163 0.000 1.033 301 I HN 0.209 nan 8.210 nan 0.000 0.410 305 G N -1.276 107.577 108.800 0.088 0.000 2.440 305 G HA2 0.605 4.565 3.960 0.000 0.000 0.684 305 G HA3 0.605 4.565 3.960 0.000 0.000 0.684 305 G C 0.216 175.153 174.900 0.061 0.000 1.309 305 G CA 1.004 46.148 45.100 0.072 0.000 0.931 305 G HN 2.395 nan 8.290 nan 0.000 0.612 306 G N -0.908 107.919 108.800 0.045 0.000 3.393 306 G HA2 0.546 4.506 3.960 0.000 0.000 0.676 306 G HA3 0.546 4.506 3.960 0.000 0.000 0.676 306 G C -0.277 174.639 174.900 0.026 0.000 1.224 306 G CA 0.619 45.734 45.100 0.025 0.000 1.109 306 G HN 1.787 nan 8.290 nan 0.000 0.519 310 Y N 0.677 121.024 120.300 0.079 0.000 2.596 310 Y HA 0.805 5.355 4.550 0.000 0.000 0.326 310 Y C 0.586 176.462 175.900 -0.040 0.000 1.167 310 Y CA -0.546 57.587 58.100 0.056 0.000 1.246 310 Y CB 2.164 40.632 38.460 0.013 0.000 1.347 310 Y HN 0.465 nan 8.280 nan 0.000 0.515 311 T N 0.721 115.338 114.554 0.105 0.000 2.853 311 T HA 0.723 5.073 4.350 0.000 0.000 0.311 311 T C -1.731 172.926 174.700 -0.072 0.000 1.307 311 T CA -0.460 61.576 62.100 -0.106 0.000 1.019 311 T CB 0.830 69.514 68.868 -0.306 0.000 1.264 311 T HN 0.890 nan 8.240 nan 0.000 0.497 312 V N 0.909 120.735 119.914 -0.147 0.000 3.279 312 V HA 0.725 4.845 4.120 0.000 0.000 0.296 312 V C -1.591 174.397 176.094 -0.176 0.000 1.470 312 V CA -1.281 60.938 62.300 -0.135 0.000 1.065 312 V CB 2.035 33.779 31.823 -0.130 0.000 1.124 312 V HN 0.822 nan 8.190 nan 0.000 0.461 313 N N 1.153 119.746 118.700 -0.178 0.000 2.421 313 N HA 0.670 5.410 4.740 0.000 0.000 0.285 313 N C 0.202 175.591 175.510 -0.202 0.000 1.027 313 N CA 0.473 53.422 53.050 -0.169 0.000 0.918 313 N CB 2.021 40.395 38.487 -0.189 0.000 1.152 313 N HN 1.218 nan 8.380 nan 0.000 0.485 314 G N 0.342 109.120 108.800 -0.036 0.000 2.525 314 G HA2 0.279 4.239 3.960 0.000 0.000 0.287 314 G HA3 0.279 4.239 3.960 0.000 0.000 0.287 314 G C 0.586 175.432 174.900 -0.089 0.000 1.350 314 G CA -0.373 44.768 45.100 0.068 0.000 1.039 314 G HN 0.456 nan 8.290 nan 0.000 0.513 315 F N 0.576 120.573 119.950 0.078 0.000 2.234 315 F HA 0.290 4.817 4.527 0.000 0.000 0.299 315 F C 1.675 177.413 175.800 -0.104 0.000 1.087 315 F CA 1.579 59.449 58.000 -0.217 0.000 1.340 315 F CB 0.045 38.828 39.000 -0.363 0.000 1.031 315 F HN 0.512 nan 8.300 nan 0.000 0.500 316 A N -0.963 121.960 122.820 0.172 0.000 2.568 316 A HA 0.509 4.829 4.320 0.000 0.000 0.291 316 A C -0.676 176.782 177.584 -0.211 0.000 1.159 316 A CA -1.013 51.047 52.037 0.038 0.000 0.679 316 A CB 0.783 19.851 19.000 0.113 0.000 1.285 316 A HN -0.060 nan 8.150 nan 0.000 0.428 317 K N 0.393 120.660 120.400 -0.222 0.000 2.319 317 K HA 0.375 4.695 4.320 0.000 0.000 0.265 317 K C 0.836 177.057 176.600 -0.631 0.000 1.000 317 K CA 0.510 56.581 56.287 -0.361 0.000 0.943 317 K CB 0.498 32.876 32.500 -0.205 0.000 0.950 317 K HN 0.875 nan 8.250 nan 0.000 0.485 318 G N 0.897 109.214 108.800 -0.805 0.000 2.690 318 G HA2 -0.094 3.866 3.960 0.000 0.000 0.239 318 G HA3 -0.094 3.866 3.960 0.000 0.000 0.239 318 G C -0.546 174.200 174.900 -0.256 0.000 1.233 318 G CA -0.081 44.578 45.100 -0.735 0.000 0.847 318 G HN 0.695 nan 8.290 nan 0.000 0.588 319 H N 0.019 119.004 119.070 -0.142 0.000 2.525 319 H HA 0.264 4.820 4.556 0.000 0.000 0.339 319 H C 0.337 175.719 175.328 0.090 0.000 1.109 319 H CA -0.380 55.668 56.048 -0.001 0.000 1.352 319 H CB 0.965 30.782 29.762 0.091 0.000 1.461 319 H HN 0.220 nan 8.280 nan 0.000 0.533 320 Q N 3.837 123.311 119.800 -0.543 0.000 2.641 320 Q HA 0.115 4.455 4.340 0.000 0.000 0.225 320 Q C -0.052 175.732 176.000 -0.360 0.000 1.309 320 Q CA -0.165 55.462 55.803 -0.292 0.000 0.935 320 Q CB -0.311 28.325 28.738 -0.170 0.000 1.557 320 Q HN 0.729 nan 8.270 nan 0.000 0.563 321 S N -0.129 115.610 115.700 0.065 0.000 2.608 321 S HA 0.164 4.634 4.470 0.000 0.000 0.261 321 S C 1.051 175.741 174.600 0.150 0.000 1.314 321 S CA -0.734 57.556 58.200 0.150 0.000 0.992 321 S CB 0.511 63.891 63.200 0.299 0.000 0.935 321 S HN 0.502 nan 8.310 nan 0.000 0.564 322 F N 2.391 122.345 119.950 0.007 0.000 2.079 322 F HA -0.285 4.242 4.527 0.000 0.000 0.296 322 F C 2.743 178.396 175.800 -0.246 0.000 1.084 322 F CA 2.624 60.556 58.000 -0.112 0.000 1.236 322 F CB -0.630 38.274 39.000 -0.160 0.000 0.984 322 F HN 0.807 nan 8.300 nan 0.000 0.488 323 Q N -0.699 118.867 119.800 -0.391 0.000 2.500 323 Q HA -0.189 4.151 4.340 0.000 0.000 0.213 323 Q C 0.745 176.381 176.000 -0.606 0.000 0.974 323 Q CA 1.207 56.647 55.803 -0.606 0.000 0.918 323 Q CB -1.123 27.276 28.738 -0.564 0.000 0.980 323 Q HN 0.479 nan 8.270 nan 0.000 0.505 324 F N 1.082 120.970 119.950 -0.104 0.000 2.819 324 F HA 0.332 4.859 4.527 0.000 0.000 0.294 324 F C 1.076 176.811 175.800 -0.108 0.000 1.166 324 F CA -0.302 57.648 58.000 -0.082 0.000 1.374 324 F CB -0.054 38.908 39.000 -0.062 0.000 0.956 324 F HN 0.135 nan 8.300 nan 0.000 0.509 325 Q N 0.307 120.050 119.800 -0.096 0.000 2.342 325 Q HA -0.194 4.146 4.340 0.000 0.000 0.196 325 Q C -0.784 175.174 176.000 -0.070 0.000 0.629 325 Q CA 1.138 56.871 55.803 -0.116 0.000 1.365 325 Q CB -0.745 27.975 28.738 -0.030 0.000 1.406 325 Q HN 0.406 nan 8.270 nan 0.000 0.840 326 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 54.892 54.840 0.088 0.000 0.813 326 L CB 0.000 42.106 42.059 0.078 0.000 0.961 326 L HN 0.000 nan 8.230 nan 0.000 0.502