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 3pva_1_H DATA FIRST_RESID 1 DATA SEQUENCE CSSLSIRTTD DKSLFARTMD FTMEPDSKVI IVPRNYGIRL LEKENVVINN DATA SEQUENCE SYAFVGMGST DITSPVLYDG VNEKGLMGAM LYYATFATYA DEPKKGTTGI DATA SEQUENCE NPVYVISQVL GNCVTVDDVI EKLTSYTLLN EANIILGFAP PLHYTFTDAS DATA SEQUENCE GESIVIEPDK TGITIHRKTI GVMTNSPGYE WHQTNLRAYI GVTPNPPQDI DATA SEQUENCE MMGDLDLTPF GQGAGGLGLP GDFTPSARFL RVAYWKKYTE KAKNETEGVT DATA SEQUENCE NLFHILSSVN IPKGVVLTNE GKTDYTIYTS AMCAQSKNYY FKLYDNSRIS DATA SEQUENCE AVSLMAENLN SQDLITFEWD RKQDIKQLNQ VNVM 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 1 C HA 0.000 nan 4.460 nan 0.000 0.325 1 C C 0.000 175.010 174.990 0.033 0.000 1.270 1 C CA 0.000 59.016 59.018 -0.003 0.000 1.963 1 C CB 0.000 27.735 27.740 -0.008 0.000 2.134 2 S N 0.681 116.380 115.700 -0.002 0.000 2.599 2 S HA 0.986 5.456 4.470 -0.000 0.000 0.294 2 S C -0.748 173.824 174.600 -0.047 0.000 1.094 2 S CA -0.434 57.761 58.200 -0.010 0.000 0.931 2 S CB 1.962 65.155 63.200 -0.012 0.000 1.093 2 S HN 1.416 nan 8.310 nan 0.000 0.488 3 S N 1.078 116.733 115.700 -0.076 0.000 2.542 3 S HA 0.780 5.250 4.470 -0.000 0.000 0.276 3 S C -1.281 173.231 174.600 -0.147 0.000 1.148 3 S CA -0.966 57.152 58.200 -0.136 0.000 0.886 3 S CB 0.616 63.850 63.200 0.057 0.000 1.109 3 S HN 1.083 nan 8.310 nan 0.000 0.458 4 L N -0.523 120.544 121.223 -0.260 0.000 2.600 4 L HA 1.016 5.356 4.340 -0.000 0.000 0.257 4 L C -0.999 175.797 176.870 -0.124 0.000 1.048 4 L CA -0.846 53.911 54.840 -0.138 0.000 0.869 4 L CB 1.636 43.611 42.059 -0.139 0.000 1.482 4 L HN 1.021 nan 8.230 nan 0.000 0.408 5 S N 1.297 117.004 115.700 0.012 0.000 2.549 5 S HA 0.879 5.349 4.470 -0.000 0.000 0.280 5 S C -0.670 173.938 174.600 0.013 0.000 1.109 5 S CA -0.639 57.603 58.200 0.071 0.000 0.905 5 S CB 2.047 65.376 63.200 0.216 0.000 1.081 5 S HN 1.112 nan 8.310 nan 0.000 0.477 6 I N -0.896 119.674 120.570 0.000 0.000 3.108 6 I HA 0.826 4.996 4.170 -0.000 0.000 0.312 6 I C -0.973 175.142 176.117 -0.003 0.000 1.095 6 I CA -1.319 59.973 61.300 -0.015 0.000 1.000 6 I CB 1.853 39.831 38.000 -0.036 0.000 1.229 6 I HN 0.869 nan 8.210 nan 0.000 0.454 7 R N 1.759 122.253 120.500 -0.009 0.000 2.437 7 R HA 0.591 4.931 4.340 -0.000 0.000 0.310 7 R C -0.168 176.124 176.300 -0.014 0.000 0.955 7 R CA -0.049 56.048 56.100 -0.005 0.000 0.851 7 R CB 1.215 31.514 30.300 -0.002 0.000 1.161 7 R HN 1.027 nan 8.270 nan 0.000 0.446 8 T N -0.454 114.091 114.554 -0.014 0.000 2.771 8 T HA 0.141 4.491 4.350 -0.000 0.000 0.290 8 T C 1.083 175.776 174.700 -0.013 0.000 1.005 8 T CA 0.143 62.232 62.100 -0.019 0.000 0.944 8 T CB 0.901 69.755 68.868 -0.024 0.000 1.147 8 T HN 0.661 nan 8.240 nan 0.000 0.534 9 T N -2.756 111.790 114.554 -0.013 0.000 3.081 9 T HA 0.084 4.434 4.350 -0.000 0.000 0.255 9 T C 1.145 175.841 174.700 -0.006 0.000 1.113 9 T CA 0.355 62.450 62.100 -0.008 0.000 1.082 9 T CB -0.338 68.525 68.868 -0.008 0.000 0.939 9 T HN 0.544 nan 8.240 nan 0.000 0.506 10 D N 1.664 122.059 120.400 -0.007 0.000 2.363 10 D HA 0.029 4.669 4.640 -0.000 0.000 0.220 10 D C 0.127 176.426 176.300 -0.001 0.000 0.994 10 D CA 0.270 54.267 54.000 -0.004 0.000 0.890 10 D CB -0.254 40.542 40.800 -0.006 0.000 0.906 10 D HN 0.302 nan 8.370 nan 0.000 0.530 11 D N -0.136 120.264 120.400 -0.001 0.000 2.873 11 D HA -0.174 4.466 4.640 -0.000 0.000 0.228 11 D C -0.166 176.137 176.300 0.005 0.000 1.122 11 D CA 0.624 54.625 54.000 0.002 0.000 0.758 11 D CB -1.228 39.573 40.800 0.003 0.000 1.094 11 D HN 0.347 nan 8.370 nan 0.000 0.434 12 K N 0.087 120.490 120.400 0.004 0.000 2.164 12 K HA 0.561 4.881 4.320 -0.000 0.000 0.258 12 K C -0.242 176.365 176.600 0.013 0.000 0.951 12 K CA -0.429 55.864 56.287 0.010 0.000 0.844 12 K CB 1.687 34.192 32.500 0.009 0.000 1.099 12 K HN -0.154 nan 8.250 nan 0.000 0.435 13 S N 2.244 117.960 115.700 0.026 0.000 2.451 13 S HA 0.544 5.014 4.470 -0.000 0.000 0.301 13 S C -1.095 173.538 174.600 0.055 0.000 1.116 13 S CA -0.710 57.513 58.200 0.037 0.000 1.093 13 S CB 0.585 63.811 63.200 0.044 0.000 1.017 13 S HN 0.289 nan 8.310 nan 0.000 0.482 14 L N 3.136 124.390 121.223 0.052 0.000 2.381 14 L HA 0.685 5.025 4.340 -0.000 0.000 0.268 14 L C -0.952 175.986 176.870 0.113 0.000 0.997 14 L CA -0.469 54.406 54.840 0.059 0.000 0.818 14 L CB 1.639 43.679 42.059 -0.032 0.000 1.310 14 L HN 0.679 nan 8.230 nan 0.000 0.416 15 F N 2.359 122.312 119.950 0.005 0.000 2.551 15 F HA 0.901 5.428 4.527 -0.000 0.000 0.316 15 F C -0.748 175.066 175.800 0.023 0.000 1.089 15 F CA -0.478 57.531 58.000 0.015 0.000 0.915 15 F CB 1.677 40.700 39.000 0.038 0.000 1.186 15 F HN 0.538 nan 8.300 nan 0.000 0.456 16 A N 4.789 126.932 122.820 -1.129 0.000 2.556 16 A HA 0.958 5.278 4.320 -0.000 0.000 0.294 16 A C -1.494 175.575 177.584 -0.858 0.000 1.091 16 A CA -0.931 50.677 52.037 -0.715 0.000 0.704 16 A CB 1.919 20.747 19.000 -0.288 0.000 1.300 16 A HN 1.006 nan 8.150 nan 0.000 0.406 17 R N -0.881 119.426 120.500 -0.321 0.000 2.680 17 R HA 0.739 5.079 4.340 -0.000 0.000 0.269 17 R C -0.838 175.413 176.300 -0.082 0.000 1.026 17 R CA 0.018 56.024 56.100 -0.157 0.000 0.889 17 R CB 0.601 30.906 30.300 0.007 0.000 1.241 17 R HN 0.821 nan 8.270 nan 0.000 0.463 18 T N -0.869 113.611 114.554 -0.123 0.000 2.895 18 T HA 0.608 4.958 4.350 -0.000 0.000 0.283 18 T C -0.204 174.318 174.700 -0.297 0.000 1.014 18 T CA -0.906 61.073 62.100 -0.203 0.000 1.037 18 T CB 1.323 70.108 68.868 -0.138 0.000 1.006 18 T HN 0.671 nan 8.240 nan 0.000 0.468 19 M N 3.117 122.423 119.600 -0.491 0.000 2.044 19 M HA 0.383 4.863 4.480 -0.000 0.000 0.333 19 M C -1.744 174.376 176.300 -0.300 0.000 1.004 19 M CA -0.400 54.617 55.300 -0.472 0.000 0.954 19 M CB 0.544 32.644 32.600 -0.833 0.000 1.468 19 M HN 0.477 nan 8.290 nan 0.000 0.414 20 D N 5.758 126.039 120.400 -0.198 0.000 2.427 20 D HA 0.392 5.032 4.640 -0.000 0.000 0.226 20 D C -1.341 174.914 176.300 -0.076 0.000 1.076 20 D CA 0.237 54.132 54.000 -0.175 0.000 0.849 20 D CB 0.800 41.521 40.800 -0.133 0.000 1.052 20 D HN 0.425 nan 8.370 nan 0.000 0.515 21 F N 0.349 120.058 119.950 -0.401 0.000 2.664 21 F HA 0.225 4.752 4.527 -0.000 0.000 0.317 21 F C 1.434 177.037 175.800 -0.329 0.000 1.108 21 F CA -0.951 56.842 58.000 -0.345 0.000 0.957 21 F CB 1.751 40.574 39.000 -0.295 0.000 1.365 21 F HN 0.097 nan 8.300 nan 0.000 0.475 22 T N -0.182 113.942 114.554 -0.717 0.000 3.081 22 T HA 0.213 4.563 4.350 -0.000 0.000 0.255 22 T C 0.374 174.951 174.700 -0.205 0.000 1.113 22 T CA 0.287 62.134 62.100 -0.422 0.000 1.082 22 T CB -0.028 68.542 68.868 -0.497 0.000 0.939 22 T HN 0.493 nan 8.240 nan 0.000 0.506 23 M N 0.691 120.211 119.600 -0.134 0.000 2.569 23 M HA 0.484 4.964 4.480 -0.000 0.000 0.279 23 M C -2.275 174.154 176.300 0.214 0.000 1.253 23 M CA -0.400 54.953 55.300 0.088 0.000 0.867 23 M CB 2.620 35.263 32.600 0.071 0.000 1.727 23 M HN -0.079 nan 8.290 nan 0.000 0.467 24 E N 3.883 124.194 120.200 0.184 0.000 2.173 24 E HA 0.408 4.758 4.350 -0.000 0.000 0.249 24 E C -2.327 174.331 176.600 0.096 0.000 0.923 24 E CA -1.704 54.807 56.400 0.184 0.000 0.754 24 E CB 0.853 30.710 29.700 0.261 0.000 1.177 24 E HN 0.449 nan 8.360 nan 0.000 0.430 25 P HA 0.034 nan 4.420 nan 0.000 0.271 25 P C -0.644 176.625 177.300 -0.051 0.000 1.218 25 P CA -0.399 62.717 63.100 0.027 0.000 0.780 25 P CB 0.635 32.356 31.700 0.036 0.000 0.901 26 D N 0.883 121.231 120.400 -0.087 0.000 2.451 26 D HA 0.166 4.806 4.640 -0.000 0.000 0.254 26 D C -0.026 176.133 176.300 -0.236 0.000 1.204 26 D CA 0.623 54.505 54.000 -0.197 0.000 0.896 26 D CB -0.312 40.394 40.800 -0.158 0.000 1.136 26 D HN 0.159 nan 8.370 nan 0.000 0.499 27 S N 2.128 117.538 115.700 -0.482 0.000 2.568 27 S HA 0.751 5.221 4.470 -0.000 0.000 0.293 27 S C -0.134 173.974 174.600 -0.820 0.000 1.089 27 S CA -1.117 56.805 58.200 -0.462 0.000 0.945 27 S CB 2.708 65.829 63.200 -0.131 0.000 1.077 27 S HN 0.536 nan 8.310 nan 0.000 0.485 28 K N -0.701 119.394 120.400 -0.508 0.000 2.578 28 K HA 0.537 4.857 4.320 -0.000 0.000 0.287 28 K C -1.256 175.203 176.600 -0.235 0.000 1.010 28 K CA -0.874 55.185 56.287 -0.380 0.000 0.889 28 K CB 1.178 33.516 32.500 -0.271 0.000 1.514 28 K HN 0.511 nan 8.250 nan 0.000 0.424 29 V N 1.445 121.279 119.914 -0.134 0.000 2.488 29 V HA 0.481 4.601 4.120 -0.000 0.000 0.277 29 V C -0.442 175.608 176.094 -0.073 0.000 1.046 29 V CA -0.418 61.772 62.300 -0.184 0.000 0.986 29 V CB -0.122 31.566 31.823 -0.225 0.000 0.989 29 V HN 0.631 nan 8.190 nan 0.000 0.475 30 I N 6.957 127.411 120.570 -0.195 0.000 2.441 30 I HA 0.483 4.653 4.170 -0.000 0.000 0.295 30 I C -0.185 175.807 176.117 -0.209 0.000 0.994 30 I CA -0.587 60.593 61.300 -0.200 0.000 1.144 30 I CB 1.902 39.749 38.000 -0.256 0.000 1.314 30 I HN 0.473 nan 8.210 nan 0.000 0.445 31 I N 6.237 126.685 120.570 -0.203 0.000 2.321 31 I HA 0.318 4.488 4.170 -0.000 0.000 0.291 31 I C -0.516 175.334 176.117 -0.444 0.000 0.998 31 I CA -0.757 60.395 61.300 -0.246 0.000 1.227 31 I CB 1.805 39.747 38.000 -0.097 0.000 1.368 31 I HN 0.205 nan 8.210 nan 0.000 0.466 32 V N 8.816 128.300 119.914 -0.716 0.000 2.347 32 V HA 0.323 4.443 4.120 -0.000 0.000 0.280 32 V C -2.043 173.703 176.094 -0.580 0.000 1.021 32 V CA -1.629 60.153 62.300 -0.863 0.000 0.847 32 V CB 1.402 32.440 31.823 -1.308 0.000 0.990 32 V HN 0.582 nan 8.190 nan 0.000 0.444 33 P HA 0.311 nan 4.420 nan 0.000 0.279 33 P C -0.382 176.907 177.300 -0.018 0.000 1.252 33 P CA -0.730 62.297 63.100 -0.122 0.000 0.811 33 P CB 0.860 32.528 31.700 -0.054 0.000 1.035 34 R N 1.191 121.707 120.500 0.027 0.000 2.697 34 R HA -0.046 4.294 4.340 -0.000 0.000 0.265 34 R C 0.542 176.876 176.300 0.056 0.000 1.009 34 R CA 0.496 56.628 56.100 0.054 0.000 1.099 34 R CB -0.886 29.440 30.300 0.044 0.000 0.965 34 R HN 0.579 nan 8.270 nan 0.000 0.428 35 N N -0.005 118.721 118.700 0.043 0.000 2.721 35 N HA -0.295 4.445 4.740 -0.000 0.000 0.249 35 N C -0.094 175.439 175.510 0.038 0.000 1.072 35 N CA 0.676 53.739 53.050 0.020 0.000 0.710 35 N CB -1.075 37.408 38.487 -0.008 0.000 0.993 35 N HN 0.639 nan 8.380 nan 0.000 0.547 36 Y N 0.963 121.238 120.300 -0.041 0.000 2.314 36 Y HA 0.166 4.716 4.550 -0.000 0.000 0.294 36 Y C 1.459 177.332 175.900 -0.046 0.000 1.119 36 Y CA 1.656 59.724 58.100 -0.052 0.000 1.179 36 Y CB 0.305 38.720 38.460 -0.075 0.000 1.025 36 Y HN 0.303 nan 8.280 nan 0.000 0.541 37 G N 1.614 110.444 108.800 0.050 0.000 3.019 37 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.686 37 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.686 37 G C -1.335 173.580 174.900 0.025 0.000 1.056 37 G CA -0.305 44.778 45.100 -0.028 0.000 0.774 37 G HN 0.188 nan 8.290 nan 0.000 0.583 38 I N 2.912 123.470 120.570 -0.021 0.000 2.498 38 I HA 0.468 4.638 4.170 -0.000 0.000 0.290 38 I C 0.860 176.828 176.117 -0.248 0.000 1.032 38 I CA -1.178 60.059 61.300 -0.104 0.000 1.073 38 I CB 1.727 39.676 38.000 -0.085 0.000 1.251 38 I HN 0.540 nan 8.210 nan 0.000 0.426 39 R N 3.177 123.435 120.500 -0.403 0.000 2.784 39 R HA 0.106 4.446 4.340 -0.000 0.000 0.266 39 R C 0.566 176.550 176.300 -0.526 0.000 1.044 39 R CA -0.347 55.500 56.100 -0.422 0.000 1.151 39 R CB 1.000 31.056 30.300 -0.406 0.000 1.037 39 R HN 0.436 nan 8.270 nan 0.000 0.478 40 L N 0.950 122.024 121.223 -0.248 0.000 2.467 40 L HA 0.245 4.585 4.340 -0.000 0.000 0.213 40 L C -0.162 176.720 176.870 0.020 0.000 1.053 40 L CA 1.072 55.828 54.840 -0.139 0.000 0.847 40 L CB 0.134 42.165 42.059 -0.047 0.000 1.075 40 L HN 0.274 nan 8.230 nan 0.000 0.479 41 L N -1.025 120.227 121.223 0.048 0.000 2.370 41 L HA 0.345 4.685 4.340 -0.000 0.000 0.266 41 L C 0.871 177.840 176.870 0.164 0.000 1.002 41 L CA -0.131 54.784 54.840 0.125 0.000 0.818 41 L CB 1.676 43.778 42.059 0.072 0.000 1.325 41 L HN -0.033 nan 8.230 nan 0.000 0.418 42 E N 0.841 121.158 120.200 0.195 0.000 2.299 42 E HA -0.004 4.346 4.350 -0.000 0.000 0.193 42 E C 0.706 177.358 176.600 0.087 0.000 0.998 42 E CA 1.269 57.772 56.400 0.171 0.000 0.851 42 E CB 0.318 30.092 29.700 0.123 0.000 0.795 42 E HN 0.448 nan 8.360 nan 0.000 0.492 43 K N -0.021 120.418 120.400 0.065 0.000 2.397 43 K HA 0.228 4.548 4.320 -0.000 0.000 0.202 43 K C -0.374 176.247 176.600 0.036 0.000 1.022 43 K CA 0.028 56.341 56.287 0.044 0.000 1.141 43 K CB 0.729 33.251 32.500 0.038 0.000 0.857 43 K HN 0.001 nan 8.250 nan 0.000 0.514 44 E N 0.366 120.588 120.200 0.037 0.000 2.317 44 E HA 0.107 4.457 4.350 -0.000 0.000 0.270 44 E C -0.740 175.867 176.600 0.012 0.000 0.885 44 E CA -0.478 55.936 56.400 0.024 0.000 0.760 44 E CB 1.468 31.184 29.700 0.026 0.000 1.227 44 E HN 0.140 nan 8.360 nan 0.000 0.434 45 N N 0.008 118.709 118.700 0.002 0.000 2.268 45 N HA 0.063 4.803 4.740 -0.000 0.000 0.204 45 N C -0.205 175.291 175.510 -0.024 0.000 1.124 45 N CA -0.172 52.870 53.050 -0.012 0.000 0.838 45 N CB 0.329 38.809 38.487 -0.012 0.000 0.994 45 N HN 0.004 nan 8.380 nan 0.000 0.489 46 V N 0.992 120.894 119.914 -0.019 0.000 2.529 46 V HA 0.088 4.208 4.120 -0.000 0.000 0.292 46 V C 0.180 176.245 176.094 -0.047 0.000 1.028 46 V CA -0.349 61.937 62.300 -0.023 0.000 1.074 46 V CB 1.031 32.851 31.823 -0.004 0.000 0.958 46 V HN 0.062 nan 8.190 nan 0.000 0.481 47 V N 6.640 126.522 119.914 -0.054 0.000 2.409 47 V HA 0.418 4.538 4.120 -0.000 0.000 0.291 47 V C -0.090 175.969 176.094 -0.058 0.000 1.020 47 V CA -0.618 61.636 62.300 -0.076 0.000 0.848 47 V CB 1.737 33.508 31.823 -0.087 0.000 0.990 47 V HN 0.585 nan 8.190 nan 0.000 0.430 48 I N 4.688 125.223 120.570 -0.059 0.000 2.371 48 I HA 0.247 4.417 4.170 -0.000 0.000 0.290 48 I C 0.603 176.699 176.117 -0.035 0.000 1.028 48 I CA -0.110 61.171 61.300 -0.032 0.000 1.345 48 I CB 0.938 38.933 38.000 -0.008 0.000 1.407 48 I HN 0.603 nan 8.210 nan 0.000 0.501 49 N N 7.138 125.817 118.700 -0.034 0.000 2.470 49 N HA 0.016 4.756 4.740 -0.000 0.000 0.268 49 N C -0.466 175.030 175.510 -0.024 0.000 1.136 49 N CA -0.299 52.732 53.050 -0.032 0.000 0.961 49 N CB 0.763 39.224 38.487 -0.043 0.000 1.067 49 N HN 0.589 nan 8.380 nan 0.000 0.468 50 N N 2.584 121.291 118.700 0.012 0.000 2.422 50 N HA 0.040 4.780 4.740 -0.000 0.000 0.264 50 N C 0.332 175.810 175.510 -0.053 0.000 1.063 50 N CA -0.369 52.692 53.050 0.019 0.000 0.959 50 N CB 1.242 39.824 38.487 0.158 0.000 1.087 50 N HN 0.306 nan 8.380 nan 0.000 0.483 51 S N 1.777 117.347 115.700 -0.216 0.000 2.382 51 S HA -0.080 4.390 4.470 -0.000 0.000 0.228 51 S C -0.035 174.320 174.600 -0.408 0.000 1.027 51 S CA 1.014 58.954 58.200 -0.434 0.000 0.991 51 S CB -0.392 62.291 63.200 -0.862 0.000 0.823 51 S HN 0.655 nan 8.310 nan 0.000 0.469 52 Y N 0.543 120.907 120.300 0.107 0.000 2.446 52 Y HA 0.702 5.252 4.550 -0.000 0.000 0.338 52 Y C 0.312 176.342 175.900 0.217 0.000 1.055 52 Y CA -1.971 56.210 58.100 0.134 0.000 1.101 52 Y CB 0.567 39.099 38.460 0.121 0.000 1.221 52 Y HN 0.050 nan 8.280 nan 0.000 0.460 53 A N 3.094 126.104 122.820 0.316 0.000 2.340 53 A HA 0.762 5.082 4.320 -0.000 0.000 0.268 53 A C -0.998 176.734 177.584 0.246 0.000 1.100 53 A CA -0.174 51.948 52.037 0.142 0.000 0.803 53 A CB -0.280 18.752 19.000 0.054 0.000 1.043 53 A HN 0.692 nan 8.150 nan 0.000 0.488 54 F N -0.499 119.468 119.950 0.029 0.000 2.693 54 F HA 0.683 5.210 4.527 -0.000 0.000 0.309 54 F C -1.174 174.609 175.800 -0.028 0.000 1.129 54 F CA -1.251 56.759 58.000 0.017 0.000 0.948 54 F CB 1.225 40.246 39.000 0.036 0.000 1.315 54 F HN 0.573 nan 8.300 nan 0.000 0.447 55 V N 1.322 121.322 119.914 0.144 0.000 2.789 55 V HA 1.018 5.138 4.120 -0.000 0.000 0.311 55 V C -0.480 175.536 176.094 -0.130 0.000 1.073 55 V CA 0.383 62.657 62.300 -0.043 0.000 0.921 55 V CB 1.378 33.178 31.823 -0.038 0.000 1.009 55 V HN 1.720 nan 8.190 nan 0.000 0.426 56 G N 4.699 113.249 108.800 -0.417 0.000 2.428 56 G HA2 0.461 4.421 3.960 -0.000 0.000 0.305 56 G HA3 0.461 4.421 3.960 -0.000 0.000 0.305 56 G C -1.752 172.726 174.900 -0.704 0.000 1.260 56 G CA -0.720 43.930 45.100 -0.750 0.000 0.853 56 G HN 0.873 nan 8.290 nan 0.000 0.480 57 M N 0.630 119.999 119.600 -0.386 0.000 2.300 57 M HA 0.727 5.207 4.480 -0.000 0.000 0.348 57 M C 0.361 176.343 176.300 -0.530 0.000 1.151 57 M CA 0.608 55.729 55.300 -0.298 0.000 1.046 57 M CB 1.381 33.924 32.600 -0.095 0.000 1.647 57 M HN 1.323 nan 8.290 nan 0.000 0.451 58 G N 0.800 109.138 108.800 -0.771 0.000 2.561 58 G HA2 0.557 4.517 3.960 -0.000 0.000 0.310 58 G HA3 0.557 4.517 3.960 -0.000 0.000 0.310 58 G C -2.015 172.444 174.900 -0.735 0.000 1.292 58 G CA -0.547 43.834 45.100 -1.198 0.000 0.811 58 G HN 0.711 nan 8.290 nan 0.000 0.482 59 S N -1.579 113.852 115.700 -0.449 0.000 2.542 59 S HA 0.632 5.102 4.470 -0.000 0.000 0.293 59 S C 0.628 175.155 174.600 -0.122 0.000 1.089 59 S CA 0.526 58.618 58.200 -0.180 0.000 0.961 59 S CB 1.689 64.882 63.200 -0.011 0.000 1.062 59 S HN 1.537 nan 8.310 nan 0.000 0.483 60 T N 0.090 114.582 114.554 -0.102 0.000 3.174 60 T HA 0.315 4.665 4.350 -0.000 0.000 0.269 60 T C 0.005 174.686 174.700 -0.032 0.000 1.017 60 T CA -0.258 61.803 62.100 -0.065 0.000 0.899 60 T CB -0.093 68.722 68.868 -0.088 0.000 1.077 60 T HN 0.459 nan 8.240 nan 0.000 0.552 61 D N 1.773 122.156 120.400 -0.029 0.000 2.347 61 D HA 0.212 4.852 4.640 -0.000 0.000 0.215 61 D C 1.158 177.458 176.300 -0.000 0.000 0.976 61 D CA 0.351 54.340 54.000 -0.018 0.000 0.884 61 D CB 0.257 41.044 40.800 -0.023 0.000 0.915 61 D HN 0.743 nan 8.370 nan 0.000 0.526 62 I N -3.661 116.920 120.570 0.018 0.000 3.540 62 I HA 0.307 4.477 4.170 -0.000 0.000 0.288 62 I C 1.412 177.587 176.117 0.096 0.000 1.169 62 I CA -0.820 60.508 61.300 0.047 0.000 1.038 62 I CB 0.618 38.634 38.000 0.026 0.000 1.338 62 I HN -0.403 nan 8.210 nan 0.000 0.507 63 T N 0.733 115.367 114.554 0.134 0.000 2.570 63 T HA -0.103 4.247 4.350 -0.000 0.000 0.266 63 T C 0.910 175.693 174.700 0.138 0.000 1.071 63 T CA 1.710 63.883 62.100 0.121 0.000 1.172 63 T CB -0.400 68.536 68.868 0.114 0.000 0.864 63 T HN 0.637 nan 8.240 nan 0.000 0.421 64 S N 1.616 117.441 115.700 0.209 0.000 2.651 64 S HA 0.464 4.934 4.470 -0.000 0.000 0.291 64 S C -2.631 172.135 174.600 0.277 0.000 1.141 64 S CA -1.360 56.946 58.200 0.176 0.000 1.027 64 S CB 1.373 64.525 63.200 -0.081 0.000 1.043 64 S HN 0.109 nan 8.310 nan 0.000 0.530 65 P HA 0.124 nan 4.420 nan 0.000 0.264 65 P C -1.144 176.261 177.300 0.175 0.000 1.193 65 P CA -0.123 63.031 63.100 0.091 0.000 0.763 65 P CB 0.245 31.923 31.700 -0.036 0.000 0.810 66 V N 5.633 125.590 119.914 0.072 0.000 2.350 66 V HA 0.223 4.343 4.120 -0.000 0.000 0.276 66 V C 0.359 176.421 176.094 -0.054 0.000 1.028 66 V CA -0.335 62.002 62.300 0.063 0.000 0.860 66 V CB 0.792 32.617 31.823 0.003 0.000 0.990 66 V HN 0.362 nan 8.190 nan 0.000 0.453 67 L N 4.974 126.222 121.223 0.041 0.000 2.309 67 L HA 0.448 4.788 4.340 -0.000 0.000 0.282 67 L C 0.331 177.273 176.870 0.119 0.000 1.036 67 L CA -0.100 54.724 54.840 -0.027 0.000 0.806 67 L CB 1.491 43.611 42.059 0.100 0.000 1.220 67 L HN 0.568 nan 8.230 nan 0.000 0.429 68 Y N -0.290 120.090 120.300 0.135 0.000 2.476 68 Y HA 0.190 4.740 4.550 -0.000 0.000 0.283 68 Y C 0.327 176.348 175.900 0.201 0.000 1.109 68 Y CA -0.848 57.353 58.100 0.167 0.000 1.246 68 Y CB -0.424 38.176 38.460 0.234 0.000 1.068 68 Y HN 0.691 nan 8.280 nan 0.000 0.552 69 D N -2.886 117.727 120.400 0.354 0.000 2.713 69 D HA 0.586 5.226 4.640 -0.000 0.000 0.306 69 D C -0.213 176.261 176.300 0.290 0.000 1.299 69 D CA -0.375 53.830 54.000 0.341 0.000 0.823 69 D CB 1.432 42.552 40.800 0.533 0.000 1.353 69 D HN 0.211 nan 8.370 nan 0.000 0.447 70 G N -1.698 107.299 108.800 0.328 0.000 2.352 70 G HA2 0.521 4.481 3.960 -0.000 0.000 0.302 70 G HA3 0.521 4.481 3.960 -0.000 0.000 0.302 70 G C -1.685 173.369 174.900 0.258 0.000 1.370 70 G CA -0.375 44.905 45.100 0.300 0.000 0.918 70 G HN 1.109 nan 8.290 nan 0.000 0.610 71 V N -0.800 119.271 119.914 0.262 0.000 2.960 71 V HA 0.648 4.768 4.120 -0.000 0.000 0.315 71 V C 0.456 176.666 176.094 0.193 0.000 1.087 71 V CA -1.242 61.178 62.300 0.200 0.000 0.982 71 V CB 1.748 33.687 31.823 0.194 0.000 1.039 71 V HN 0.860 nan 8.190 nan 0.000 0.437 72 N N 0.457 119.233 118.700 0.126 0.000 2.447 72 N HA 0.247 4.987 4.740 -0.000 0.000 0.271 72 N C 0.821 176.373 175.510 0.070 0.000 1.226 72 N CA -0.235 52.881 53.050 0.110 0.000 0.980 72 N CB 1.267 39.737 38.487 -0.027 0.000 1.206 72 N HN 0.923 nan 8.380 nan 0.000 0.558 73 E N 0.021 120.251 120.200 0.051 0.000 2.435 73 E HA -0.022 4.328 4.350 -0.000 0.000 0.195 73 E C 0.532 177.093 176.600 -0.065 0.000 1.029 73 E CA 0.752 57.163 56.400 0.019 0.000 0.865 73 E CB 0.229 29.969 29.700 0.066 0.000 0.833 73 E HN 0.219 nan 8.360 nan 0.000 0.510 74 K N -0.014 120.281 120.400 -0.174 0.000 2.361 74 K HA 0.187 4.507 4.320 -0.000 0.000 0.194 74 K C 1.173 177.697 176.600 -0.127 0.000 1.032 74 K CA 0.615 56.761 56.287 -0.236 0.000 1.048 74 K CB 0.779 32.979 32.500 -0.500 0.000 0.842 74 K HN 0.317 nan 8.250 nan 0.000 0.526 75 G N 0.454 109.215 108.800 -0.065 0.000 2.179 75 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.220 75 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.220 75 G C -0.276 174.618 174.900 -0.009 0.000 0.990 75 G CA 0.029 45.118 45.100 -0.020 0.000 0.646 75 G HN 0.195 nan 8.290 nan 0.000 0.517 76 L N 1.738 122.940 121.223 -0.035 0.000 2.380 76 L HA 0.797 5.137 4.340 -0.000 0.000 0.273 76 L C 0.548 177.439 176.870 0.035 0.000 1.138 76 L CA 0.110 54.943 54.840 -0.011 0.000 0.832 76 L CB 0.585 42.614 42.059 -0.050 0.000 1.124 76 L HN 0.269 nan 8.230 nan 0.000 0.454 77 M N 4.072 123.695 119.600 0.038 0.000 2.602 77 M HA 0.806 5.286 4.480 -0.000 0.000 0.312 77 M C 0.014 176.236 176.300 -0.130 0.000 1.181 77 M CA -0.593 54.705 55.300 -0.003 0.000 0.910 77 M CB 2.222 34.833 32.600 0.018 0.000 1.723 77 M HN 0.719 nan 8.290 nan 0.000 0.459 78 G N 0.729 109.352 108.800 -0.295 0.000 2.466 78 G HA2 0.793 4.753 3.960 -0.000 0.000 0.291 78 G HA3 0.793 4.753 3.960 -0.000 0.000 0.291 78 G C -2.493 172.156 174.900 -0.418 0.000 1.460 78 G CA -0.357 44.401 45.100 -0.570 0.000 0.791 78 G HN 0.989 nan 8.290 nan 0.000 0.505 79 A N -0.067 122.489 122.820 -0.439 0.000 2.605 79 A HA 0.758 5.078 4.320 -0.000 0.000 0.294 79 A C -0.737 176.821 177.584 -0.043 0.000 1.062 79 A CA -0.593 51.407 52.037 -0.061 0.000 0.682 79 A CB 1.327 20.426 19.000 0.165 0.000 1.278 79 A HN 0.776 nan 8.150 nan 0.000 0.410 80 M N 1.551 121.213 119.600 0.103 0.000 2.146 80 M HA 0.490 4.970 4.480 -0.000 0.000 0.357 80 M C -1.243 175.092 176.300 0.058 0.000 1.261 80 M CA -0.166 55.182 55.300 0.081 0.000 1.106 80 M CB 0.727 33.424 32.600 0.160 0.000 1.612 80 M HN 0.593 nan 8.290 nan 0.000 0.470 81 L N 2.690 123.942 121.223 0.047 0.000 2.333 81 L HA 0.496 4.836 4.340 -0.000 0.000 0.263 81 L C -0.786 176.240 176.870 0.261 0.000 1.014 81 L CA -0.528 54.427 54.840 0.191 0.000 0.820 81 L CB 1.502 43.696 42.059 0.225 0.000 1.352 81 L HN 0.373 nan 8.230 nan 0.000 0.421 82 Y N 1.026 121.369 120.300 0.071 0.000 2.480 82 Y HA 0.077 4.627 4.550 -0.000 0.000 0.338 82 Y C -0.366 175.502 175.900 -0.054 0.000 1.220 82 Y CA 0.741 58.871 58.100 0.049 0.000 1.430 82 Y CB 0.395 38.906 38.460 0.085 0.000 1.311 82 Y HN 0.408 nan 8.280 nan 0.000 0.575 83 Y N 3.051 123.185 120.300 -0.278 0.000 2.558 83 Y HA 0.548 5.098 4.550 -0.000 0.000 0.316 83 Y C -0.225 175.599 175.900 -0.127 0.000 0.967 83 Y CA -1.364 56.530 58.100 -0.344 0.000 1.126 83 Y CB -0.333 37.851 38.460 -0.459 0.000 1.155 83 Y HN 0.677 nan 8.280 nan 0.000 0.628 84 A N 0.904 123.725 122.820 0.001 0.000 2.540 84 A HA 0.372 4.692 4.320 -0.000 0.000 0.239 84 A C 1.438 178.970 177.584 -0.086 0.000 1.061 84 A CA 1.613 53.632 52.037 -0.031 0.000 0.758 84 A CB -0.134 18.937 19.000 0.119 0.000 0.991 84 A HN 0.926 nan 8.150 nan 0.000 0.502 85 T N 0.491 114.929 114.554 -0.193 0.000 7.679 85 T HA -0.218 4.132 4.350 -0.000 0.000 0.300 85 T C 0.557 174.897 174.700 -0.600 0.000 2.098 85 T CA 2.493 64.396 62.100 -0.328 0.000 3.313 85 T CB -1.589 67.125 68.868 -0.257 0.000 1.898 85 T HN 0.700 nan 8.240 nan 0.000 1.144 86 F N 0.315 119.943 119.950 -0.537 0.000 2.640 86 F HA 0.603 5.130 4.527 -0.000 0.000 0.285 86 F C 1.447 176.845 175.800 -0.669 0.000 1.031 86 F CA 0.180 57.745 58.000 -0.725 0.000 1.240 86 F CB 0.151 38.311 39.000 -1.400 0.000 1.011 86 F HN 0.237 nan 8.300 nan 0.000 0.656 87 A N 1.143 123.672 122.820 -0.485 0.000 2.522 87 A HA 0.439 4.759 4.320 -0.000 0.000 0.256 87 A C -0.118 177.174 177.584 -0.487 0.000 1.086 87 A CA 0.603 52.469 52.037 -0.285 0.000 0.763 87 A CB -0.508 18.371 19.000 -0.200 0.000 1.024 87 A HN 0.173 nan 8.150 nan 0.000 0.502 88 T N 3.415 117.715 114.554 -0.423 0.000 2.840 88 T HA 0.552 4.902 4.350 -0.000 0.000 0.287 88 T C -1.214 173.305 174.700 -0.302 0.000 0.991 88 T CA -0.031 61.849 62.100 -0.367 0.000 0.964 88 T CB 0.413 69.200 68.868 -0.136 0.000 0.954 88 T HN 0.414 nan 8.240 nan 0.000 0.438 89 Y N 1.158 121.497 120.300 0.066 0.000 2.446 89 Y HA 0.723 5.273 4.550 0.000 0.000 0.338 89 Y C 0.545 176.482 175.900 0.062 0.000 1.055 89 Y CA -1.637 56.510 58.100 0.079 0.000 1.101 89 Y CB 0.953 39.464 38.460 0.084 0.000 1.221 89 Y HN 0.775 nan 8.280 nan 0.000 0.460 90 A N 1.204 124.162 122.820 0.230 0.000 2.296 90 A HA 0.293 4.613 4.320 -0.000 0.000 0.264 90 A C 0.551 178.210 177.584 0.126 0.000 1.097 90 A CA -0.191 51.931 52.037 0.141 0.000 0.811 90 A CB 0.246 19.315 19.000 0.116 0.000 1.072 90 A HN 0.820 nan 8.150 nan 0.000 0.495 91 D N -0.594 119.860 120.400 0.089 0.000 2.201 91 D HA 0.092 4.732 4.640 -0.000 0.000 0.209 91 D C 0.034 176.373 176.300 0.066 0.000 0.961 91 D CA 1.091 55.136 54.000 0.075 0.000 0.861 91 D CB 0.287 41.122 40.800 0.058 0.000 0.997 91 D HN 0.531 nan 8.370 nan 0.000 0.486 92 E N 0.347 120.584 120.200 0.062 0.000 2.312 92 E HA 0.396 4.746 4.350 -0.000 0.000 0.267 92 E C -2.476 174.160 176.600 0.060 0.000 0.894 92 E CA -2.217 54.216 56.400 0.054 0.000 0.773 92 E CB 1.715 31.440 29.700 0.042 0.000 1.241 92 E HN -0.111 nan 8.360 nan 0.000 0.432 93 P HA -0.001 nan 4.420 nan 0.000 0.267 93 P C -0.245 177.085 177.300 0.049 0.000 1.200 93 P CA 0.017 63.155 63.100 0.062 0.000 0.772 93 P CB 0.505 32.240 31.700 0.058 0.000 0.855 94 K N 2.354 122.784 120.400 0.051 0.000 2.319 94 K HA 0.078 4.398 4.320 -0.000 0.000 0.265 94 K C 0.487 177.101 176.600 0.023 0.000 1.000 94 K CA -0.524 55.786 56.287 0.038 0.000 0.943 94 K CB 0.164 32.688 32.500 0.039 0.000 0.950 94 K HN 0.445 nan 8.250 nan 0.000 0.485 95 K N 1.065 121.475 120.400 0.016 0.000 2.440 95 K HA -0.061 4.259 4.320 -0.000 0.000 0.275 95 K C 0.928 177.526 176.600 -0.003 0.000 1.082 95 K CA 0.940 57.232 56.287 0.007 0.000 1.135 95 K CB -0.640 31.864 32.500 0.006 0.000 0.864 95 K HN 0.910 nan 8.250 nan 0.000 0.479 96 G N 2.300 111.094 108.800 -0.010 0.000 2.399 96 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.216 96 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.216 96 G C 0.351 175.224 174.900 -0.044 0.000 1.096 96 G CA 0.261 45.345 45.100 -0.027 0.000 0.650 96 G HN 1.077 nan 8.290 nan 0.000 0.512 97 T N 0.576 115.106 114.554 -0.039 0.000 2.813 97 T HA 0.537 4.887 4.350 -0.000 0.000 0.297 97 T C 0.407 175.092 174.700 -0.025 0.000 1.036 97 T CA 1.041 63.104 62.100 -0.062 0.000 1.044 97 T CB 1.294 70.150 68.868 -0.020 0.000 0.993 97 T HN 0.974 nan 8.240 nan 0.000 0.535 98 T N 0.378 114.920 114.554 -0.019 0.000 2.895 98 T HA 0.646 4.996 4.350 -0.000 0.000 0.283 98 T C 0.658 175.475 174.700 0.195 0.000 1.014 98 T CA -0.691 61.459 62.100 0.084 0.000 1.037 98 T CB 1.323 70.255 68.868 0.106 0.000 1.006 98 T HN 0.976 nan 8.240 nan 0.000 0.468 99 G N 0.799 109.685 108.800 0.142 0.000 2.483 99 G HA2 0.542 4.502 3.960 -0.000 0.000 0.248 99 G HA3 0.542 4.502 3.960 -0.000 0.000 0.248 99 G C -0.835 174.136 174.900 0.118 0.000 1.248 99 G CA -0.535 44.641 45.100 0.127 0.000 0.838 99 G HN 0.887 nan 8.290 nan 0.000 0.566 100 I N 1.229 121.838 120.570 0.063 0.000 2.582 100 I HA 0.302 4.472 4.170 -0.000 0.000 0.292 100 I C -0.751 175.353 176.117 -0.022 0.000 1.066 100 I CA -1.181 60.105 61.300 -0.022 0.000 1.053 100 I CB 2.064 39.948 38.000 -0.193 0.000 1.241 100 I HN 0.432 nan 8.210 nan 0.000 0.421 101 N N 8.124 126.842 118.700 0.030 0.000 2.497 101 N HA 0.222 4.962 4.740 -0.000 0.000 0.268 101 N C -2.038 173.421 175.510 -0.085 0.000 1.171 101 N CA -1.575 51.454 53.050 -0.035 0.000 0.948 101 N CB 1.708 40.197 38.487 0.004 0.000 1.069 101 N HN 0.370 nan 8.380 nan 0.000 0.460 102 P HA -0.128 nan 4.420 nan 0.000 0.218 102 P C 1.322 178.651 177.300 0.048 0.000 1.146 102 P CA 0.650 63.685 63.100 -0.108 0.000 0.813 102 P CB 0.405 31.853 31.700 -0.420 0.000 0.778 103 V N -2.141 117.731 119.914 -0.069 0.000 2.970 103 V HA -0.165 3.955 4.120 -0.000 0.000 0.260 103 V C 1.320 177.361 176.094 -0.088 0.000 1.100 103 V CA 1.551 63.790 62.300 -0.102 0.000 1.122 103 V CB -1.048 30.619 31.823 -0.260 0.000 0.721 103 V HN 0.091 nan 8.190 nan 0.000 0.483 104 Y N -1.954 118.341 120.300 -0.007 0.000 2.467 104 Y HA 0.221 4.771 4.550 -0.000 0.000 0.250 104 Y C 1.919 177.767 175.900 -0.086 0.000 1.155 104 Y CA -0.445 57.633 58.100 -0.036 0.000 1.249 104 Y CB -0.090 38.331 38.460 -0.064 0.000 1.146 104 Y HN 0.011 nan 8.280 nan 0.000 0.524 105 V N -0.028 119.904 119.914 0.031 0.000 2.282 105 V HA -0.321 3.799 4.120 -0.000 0.000 0.249 105 V C 2.172 178.240 176.094 -0.045 0.000 1.057 105 V CA 1.591 63.814 62.300 -0.128 0.000 1.032 105 V CB -0.437 31.122 31.823 -0.440 0.000 0.645 105 V HN 0.267 nan 8.190 nan 0.000 0.447 106 I N 0.123 120.734 120.570 0.068 0.000 2.252 106 I HA -0.156 4.014 4.170 -0.000 0.000 0.245 106 I C 2.586 178.662 176.117 -0.069 0.000 1.102 106 I CA 1.594 62.947 61.300 0.089 0.000 1.385 106 I CB -1.484 36.591 38.000 0.125 0.000 1.064 106 I HN 0.288 nan 8.210 nan 0.000 0.414 107 S N 0.461 116.139 115.700 -0.037 0.000 2.356 107 S HA -0.177 4.293 4.470 -0.000 0.000 0.223 107 S C 1.898 176.362 174.600 -0.226 0.000 1.032 107 S CA 1.013 59.141 58.200 -0.120 0.000 1.005 107 S CB -0.168 63.132 63.200 0.167 0.000 0.867 107 S HN 0.454 nan 8.310 nan 0.000 0.449 108 Q N 0.662 120.386 119.800 -0.127 0.000 2.050 108 Q HA -0.034 4.306 4.340 -0.000 0.000 0.202 108 Q C 2.489 178.382 176.000 -0.178 0.000 0.980 108 Q CA 1.082 56.792 55.803 -0.154 0.000 0.840 108 Q CB -0.847 27.762 28.738 -0.215 0.000 0.898 108 Q HN 0.427 nan 8.270 nan 0.000 0.424 109 V N 0.906 120.706 119.914 -0.189 0.000 2.307 109 V HA -0.221 3.899 4.120 -0.000 0.000 0.245 109 V C 2.334 178.300 176.094 -0.213 0.000 1.045 109 V CA 1.164 63.334 62.300 -0.217 0.000 1.024 109 V CB -0.501 31.137 31.823 -0.309 0.000 0.651 109 V HN 0.201 nan 8.190 nan 0.000 0.449 110 L N 1.075 122.114 121.223 -0.306 0.000 2.083 110 L HA -0.023 4.317 4.340 -0.000 0.000 0.209 110 L C 2.409 179.057 176.870 -0.369 0.000 1.083 110 L CA 2.208 56.793 54.840 -0.426 0.000 0.752 110 L CB -1.469 40.131 42.059 -0.765 0.000 0.899 110 L HN 0.362 nan 8.230 nan 0.000 0.433 111 G N -1.635 106.915 108.800 -0.416 0.000 2.598 111 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.215 111 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.215 111 G C 1.244 176.227 174.900 0.139 0.000 1.131 111 G CA 0.435 45.584 45.100 0.081 0.000 0.785 111 G HN 0.446 nan 8.290 nan 0.000 0.539 112 N N -1.262 117.496 118.700 0.097 0.000 2.118 112 N HA 0.102 4.842 4.740 -0.000 0.000 0.226 112 N C -0.398 175.243 175.510 0.218 0.000 1.305 112 N CA -0.110 52.999 53.050 0.098 0.000 0.890 112 N CB 1.119 39.601 38.487 -0.009 0.000 1.118 112 N HN 0.136 nan 8.380 nan 0.000 0.511 113 C N -0.009 119.384 119.300 0.154 0.000 2.595 113 C HA 0.561 5.021 4.460 -0.000 0.000 0.338 113 C C 1.954 176.934 174.990 -0.016 0.000 1.219 113 C CA -0.554 58.497 59.018 0.055 0.000 1.811 113 C CB 2.147 29.820 27.740 -0.113 0.000 2.313 113 C HN -0.032 nan 8.230 nan 0.000 0.499 114 V N 0.452 120.334 119.914 -0.054 0.000 2.854 114 V HA 0.111 4.231 4.120 -0.000 0.000 0.236 114 V C 1.151 177.188 176.094 -0.096 0.000 1.157 114 V CA 1.147 63.370 62.300 -0.128 0.000 1.187 114 V CB -0.078 31.676 31.823 -0.114 0.000 0.949 114 V HN 0.993 nan 8.190 nan 0.000 0.488 115 T N -1.439 113.071 114.554 -0.074 0.000 2.923 115 T HA 0.419 4.769 4.350 -0.000 0.000 0.281 115 T C 1.141 175.790 174.700 -0.085 0.000 0.995 115 T CA 0.287 62.349 62.100 -0.064 0.000 0.985 115 T CB 1.684 70.526 68.868 -0.043 0.000 1.114 115 T HN 0.166 nan 8.240 nan 0.000 0.548 116 V N -1.232 118.646 119.914 -0.060 0.000 2.427 116 V HA -0.080 4.040 4.120 -0.000 0.000 0.248 116 V C 1.948 177.993 176.094 -0.080 0.000 1.051 116 V CA 1.707 63.967 62.300 -0.067 0.000 1.048 116 V CB -1.058 30.755 31.823 -0.016 0.000 0.666 116 V HN 0.844 nan 8.190 nan 0.000 0.456 117 D N 0.684 121.050 120.400 -0.056 0.000 2.144 117 D HA -0.175 4.465 4.640 -0.000 0.000 0.199 117 D C 1.838 178.100 176.300 -0.063 0.000 0.984 117 D CA 1.810 55.780 54.000 -0.049 0.000 0.834 117 D CB -0.127 40.654 40.800 -0.031 0.000 0.955 117 D HN 0.491 nan 8.370 nan 0.000 0.465 118 D N 0.487 120.843 120.400 -0.072 0.000 2.123 118 D HA -0.113 4.527 4.640 -0.000 0.000 0.196 118 D C 2.337 178.568 176.300 -0.115 0.000 0.992 118 D CA 0.395 54.351 54.000 -0.073 0.000 0.833 118 D CB -0.264 40.500 40.800 -0.060 0.000 0.954 118 D HN 0.083 nan 8.370 nan 0.000 0.455 119 V N 1.147 120.944 119.914 -0.195 0.000 2.261 119 V HA -0.226 3.894 4.120 -0.000 0.000 0.246 119 V C 2.557 178.537 176.094 -0.190 0.000 1.047 119 V CA 1.180 63.291 62.300 -0.314 0.000 1.015 119 V CB -0.423 31.046 31.823 -0.590 0.000 0.642 119 V HN 0.174 nan 8.190 nan 0.000 0.446 120 I N -0.118 120.376 120.570 -0.126 0.000 2.151 120 I HA -0.315 3.855 4.170 -0.000 0.000 0.243 120 I C 2.597 178.687 176.117 -0.045 0.000 1.080 120 I CA 2.055 63.317 61.300 -0.063 0.000 1.339 120 I CB -0.369 37.608 38.000 -0.039 0.000 1.039 120 I HN 0.365 nan 8.210 nan 0.000 0.409 121 E N 1.020 121.191 120.200 -0.048 0.000 2.038 121 E HA -0.247 4.103 4.350 -0.000 0.000 0.195 121 E C 2.225 178.806 176.600 -0.032 0.000 1.000 121 E CA 1.345 57.723 56.400 -0.037 0.000 0.803 121 E CB 0.065 29.742 29.700 -0.037 0.000 0.750 121 E HN 0.149 nan 8.360 nan 0.000 0.448 122 K N 0.010 120.393 120.400 -0.029 0.000 2.113 122 K HA -0.166 4.154 4.320 -0.000 0.000 0.208 122 K C 1.870 178.526 176.600 0.094 0.000 1.047 122 K CA 0.728 57.026 56.287 0.019 0.000 0.928 122 K CB -0.220 32.291 32.500 0.019 0.000 0.716 122 K HN 0.173 nan 8.250 nan 0.000 0.446 123 L N 0.983 122.247 121.223 0.068 0.000 2.465 123 L HA -0.084 4.255 4.340 -0.000 0.000 0.224 123 L C 2.252 179.172 176.870 0.083 0.000 1.145 123 L CA 1.547 56.465 54.840 0.130 0.000 0.834 123 L CB -1.111 40.979 42.059 0.052 0.000 0.944 123 L HN 0.267 nan 8.230 nan 0.000 0.451 124 T N -4.690 109.871 114.554 0.011 0.000 3.035 124 T HA -0.082 4.268 4.350 -0.000 0.000 0.268 124 T C 1.592 176.250 174.700 -0.070 0.000 1.109 124 T CA 0.997 63.087 62.100 -0.017 0.000 1.119 124 T CB -0.386 68.466 68.868 -0.027 0.000 0.900 124 T HN 0.389 nan 8.240 nan 0.000 0.503 125 S N -0.854 114.742 115.700 -0.172 0.000 2.557 125 S HA 0.354 4.824 4.470 -0.000 0.000 0.223 125 S C -0.418 173.877 174.600 -0.509 0.000 0.969 125 S CA -0.916 57.079 58.200 -0.342 0.000 0.927 125 S CB -0.407 62.512 63.200 -0.468 0.000 0.806 125 S HN 0.518 nan 8.310 nan 0.000 0.489 126 Y N 0.708 121.002 120.300 -0.010 0.000 2.570 126 Y HA 0.672 5.222 4.550 -0.000 0.000 0.345 126 Y C 0.140 176.049 175.900 0.016 0.000 1.014 126 Y CA -1.104 56.994 58.100 -0.003 0.000 1.063 126 Y CB 1.960 40.410 38.460 -0.016 0.000 1.272 126 Y HN -0.085 nan 8.280 nan 0.000 0.477 127 T N 3.069 117.754 114.554 0.218 0.000 2.881 127 T HA 0.413 4.763 4.350 -0.000 0.000 0.291 127 T C -0.956 173.825 174.700 0.136 0.000 0.990 127 T CA -0.654 61.537 62.100 0.151 0.000 0.976 127 T CB 0.467 69.403 68.868 0.113 0.000 0.970 127 T HN 0.260 nan 8.240 nan 0.000 0.438 128 L N 4.404 125.711 121.223 0.140 0.000 2.462 128 L HA 0.365 4.705 4.340 -0.000 0.000 0.272 128 L C -0.034 176.894 176.870 0.098 0.000 1.166 128 L CA 0.344 55.236 54.840 0.087 0.000 0.880 128 L CB 0.025 42.170 42.059 0.144 0.000 1.142 128 L HN 0.434 nan 8.230 nan 0.000 0.473 129 L N 2.798 124.025 121.223 0.007 0.000 2.322 129 L HA 0.415 4.755 4.340 -0.000 0.000 0.269 129 L C 0.824 177.693 176.870 -0.002 0.000 1.012 129 L CA -0.681 54.190 54.840 0.052 0.000 0.815 129 L CB 0.977 43.067 42.059 0.051 0.000 1.295 129 L HN 0.519 nan 8.230 nan 0.000 0.438 130 N N 1.822 120.592 118.700 0.117 0.000 3.210 130 N HA -0.023 4.717 4.740 -0.000 0.000 0.314 130 N C -0.522 175.036 175.510 0.081 0.000 1.291 130 N CA 0.067 53.210 53.050 0.154 0.000 1.202 130 N CB 0.240 38.845 38.487 0.196 0.000 1.475 130 N HN 0.549 nan 8.380 nan 0.000 0.554 131 E N 0.602 120.812 120.200 0.017 0.000 2.174 131 E HA 0.381 4.731 4.350 -0.000 0.000 0.282 131 E C -0.502 176.099 176.600 0.002 0.000 0.992 131 E CA -0.632 55.778 56.400 0.016 0.000 0.803 131 E CB 1.205 30.909 29.700 0.006 0.000 1.090 131 E HN 0.331 nan 8.360 nan 0.000 0.396 132 A N 4.399 127.234 122.820 0.026 0.000 2.250 132 A HA 0.353 4.673 4.320 -0.000 0.000 0.283 132 A C -0.201 177.357 177.584 -0.043 0.000 1.206 132 A CA -0.459 51.586 52.037 0.013 0.000 0.840 132 A CB 0.413 19.448 19.000 0.058 0.000 1.220 132 A HN 0.873 nan 8.150 nan 0.000 0.505 133 N N -1.347 117.305 118.700 -0.081 0.000 2.329 133 N HA 0.282 5.022 4.740 -0.000 0.000 0.282 133 N C 0.002 175.463 175.510 -0.083 0.000 1.198 133 N CA -0.184 52.807 53.050 -0.098 0.000 0.790 133 N CB 1.462 39.855 38.487 -0.157 0.000 1.579 133 N HN 0.636 nan 8.380 nan 0.000 0.475 134 I N -1.701 118.837 120.570 -0.052 0.000 3.083 134 I HA -0.022 4.148 4.170 -0.000 0.000 0.273 134 I C 0.988 177.083 176.117 -0.037 0.000 1.297 134 I CA 0.546 61.828 61.300 -0.030 0.000 1.452 134 I CB -0.161 37.832 38.000 -0.012 0.000 1.078 134 I HN 0.384 nan 8.210 nan 0.000 0.484 135 I N 0.551 121.081 120.570 -0.067 0.000 2.339 135 I HA -0.067 4.103 4.170 -0.000 0.000 0.245 135 I C 2.110 178.184 176.117 -0.071 0.000 1.096 135 I CA 1.232 62.498 61.300 -0.056 0.000 1.408 135 I CB -0.804 37.159 38.000 -0.061 0.000 1.092 135 I HN 0.314 nan 8.210 nan 0.000 0.423 136 L N 0.062 121.171 121.223 -0.190 0.000 2.408 136 L HA 0.300 4.640 4.340 -0.000 0.000 0.215 136 L C 1.739 178.463 176.870 -0.243 0.000 1.081 136 L CA 1.172 55.816 54.840 -0.326 0.000 0.840 136 L CB -1.043 40.539 42.059 -0.795 0.000 1.002 136 L HN 0.477 nan 8.230 nan 0.000 0.468 137 G N -0.167 108.538 108.800 -0.159 0.000 2.175 137 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.244 137 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.244 137 G C 0.293 175.288 174.900 0.157 0.000 0.982 137 G CA 0.410 45.536 45.100 0.043 0.000 0.641 137 G HN 0.349 nan 8.290 nan 0.000 0.527 138 F N -2.174 117.812 119.950 0.060 0.000 2.711 138 F HA 0.852 5.379 4.527 0.000 0.000 0.313 138 F C -0.179 175.657 175.800 0.061 0.000 1.141 138 F CA -1.663 56.374 58.000 0.062 0.000 0.941 138 F CB 0.930 39.975 39.000 0.075 0.000 1.349 138 F HN 0.666 nan 8.300 nan 0.000 0.464 139 A N 2.879 125.872 122.820 0.288 0.000 2.343 139 A HA 0.592 4.912 4.320 -0.000 0.000 0.305 139 A C -2.509 175.303 177.584 0.379 0.000 1.308 139 A CA -1.650 50.494 52.037 0.179 0.000 0.949 139 A CB -0.840 18.251 19.000 0.152 0.000 1.148 139 A HN 0.507 nan 8.150 nan 0.000 0.545 140 P HA 0.116 nan 4.420 nan 0.000 0.266 140 P C -2.761 174.616 177.300 0.130 0.000 1.195 140 P CA -0.938 62.303 63.100 0.236 0.000 0.768 140 P CB -0.024 31.727 31.700 0.086 0.000 0.838 141 P HA 0.194 nan 4.420 nan 0.000 0.276 141 P C -0.888 176.280 177.300 -0.221 0.000 1.264 141 P CA 0.237 63.236 63.100 -0.169 0.000 0.769 141 P CB 0.432 31.947 31.700 -0.308 0.000 0.840 142 L N 4.165 125.426 121.223 0.064 0.000 2.393 142 L HA 0.536 4.876 4.340 -0.000 0.000 0.260 142 L C 0.387 177.214 176.870 -0.071 0.000 1.002 142 L CA -1.008 53.804 54.840 -0.046 0.000 0.818 142 L CB 1.732 43.715 42.059 -0.125 0.000 1.369 142 L HN 0.595 nan 8.230 nan 0.000 0.412 143 H N -0.929 117.887 119.070 -0.423 0.000 2.834 143 H HA 0.789 5.345 4.556 -0.000 0.000 0.369 143 H C -1.633 173.237 175.328 -0.763 0.000 1.174 143 H CA -0.884 54.825 56.048 -0.565 0.000 1.165 143 H CB 1.867 31.191 29.762 -0.729 0.000 1.820 143 H HN 0.386 nan 8.280 nan 0.000 0.558 144 Y N -0.253 120.013 120.300 -0.056 0.000 2.536 144 Y HA 0.482 5.032 4.550 -0.000 0.000 0.347 144 Y C 0.102 175.780 175.900 -0.369 0.000 1.000 144 Y CA -0.973 56.998 58.100 -0.216 0.000 1.051 144 Y CB 2.682 41.086 38.460 -0.094 0.000 1.259 144 Y HN 0.799 nan 8.280 nan 0.000 0.468 145 T N 2.242 116.514 114.554 -0.470 0.000 2.916 145 T HA 0.759 5.109 4.350 -0.000 0.000 0.298 145 T C -1.826 172.361 174.700 -0.854 0.000 1.031 145 T CA -0.572 61.256 62.100 -0.453 0.000 0.993 145 T CB 0.319 69.025 68.868 -0.270 0.000 1.045 145 T HN 0.382 nan 8.240 nan 0.000 0.454 146 F N 1.822 121.671 119.950 -0.169 0.000 2.578 146 F HA 0.625 5.152 4.527 -0.000 0.000 0.311 146 F C 0.271 175.970 175.800 -0.169 0.000 1.094 146 F CA -0.704 57.177 58.000 -0.200 0.000 0.923 146 F CB 2.885 41.810 39.000 -0.125 0.000 1.230 146 F HN 0.412 nan 8.300 nan 0.000 0.450 147 T N 1.636 116.191 114.554 0.002 0.000 2.881 147 T HA 0.259 4.609 4.350 -0.000 0.000 0.291 147 T C -0.925 173.792 174.700 0.028 0.000 0.990 147 T CA -0.797 61.311 62.100 0.013 0.000 0.976 147 T CB 1.439 70.321 68.868 0.024 0.000 0.970 147 T HN 0.324 nan 8.240 nan 0.000 0.438 148 D N 1.459 121.873 120.400 0.024 0.000 2.361 148 D HA 0.305 4.945 4.640 -0.000 0.000 0.239 148 D C 1.377 177.686 176.300 0.014 0.000 1.200 148 D CA -0.222 53.783 54.000 0.008 0.000 0.915 148 D CB 0.919 41.720 40.800 0.002 0.000 1.170 148 D HN 0.576 nan 8.370 nan 0.000 0.444 149 A N 0.808 123.629 122.820 0.001 0.000 1.972 149 A HA -0.166 4.154 4.320 -0.000 0.000 0.219 149 A C 2.045 179.634 177.584 0.009 0.000 1.169 149 A CA 2.000 54.041 52.037 0.006 0.000 0.635 149 A CB -0.587 18.409 19.000 -0.007 0.000 0.810 149 A HN 0.543 nan 8.150 nan 0.000 0.446 150 S N -1.702 114.001 115.700 0.004 0.000 2.447 150 S HA 0.254 4.724 4.470 -0.000 0.000 0.233 150 S C 1.564 176.171 174.600 0.011 0.000 1.006 150 S CA 1.441 59.644 58.200 0.005 0.000 0.957 150 S CB -0.471 62.730 63.200 0.001 0.000 0.773 150 S HN 1.956 nan 8.310 nan 0.000 0.507 151 G N 0.212 109.023 108.800 0.018 0.000 2.179 151 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.220 151 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.220 151 G C -0.248 174.665 174.900 0.022 0.000 0.990 151 G CA 0.065 45.179 45.100 0.024 0.000 0.646 151 G HN 0.584 nan 8.290 nan 0.000 0.517 152 E N 1.008 121.218 120.200 0.016 0.000 2.289 152 E HA 0.526 4.876 4.350 -0.000 0.000 0.278 152 E C -0.352 176.259 176.600 0.018 0.000 1.032 152 E CA 0.051 56.459 56.400 0.013 0.000 0.854 152 E CB 0.710 30.415 29.700 0.007 0.000 1.046 152 E HN 0.191 nan 8.360 nan 0.000 0.409 153 S N 3.481 119.189 115.700 0.013 0.000 2.503 153 S HA 0.579 5.049 4.470 -0.000 0.000 0.301 153 S C -0.201 174.392 174.600 -0.012 0.000 1.087 153 S CA -0.726 57.480 58.200 0.009 0.000 1.042 153 S CB 0.892 64.096 63.200 0.007 0.000 1.043 153 S HN 0.509 nan 8.310 nan 0.000 0.489 154 I N -1.135 119.439 120.570 0.008 0.000 3.145 154 I HA 0.895 5.065 4.170 -0.000 0.000 0.313 154 I C -1.372 174.735 176.117 -0.017 0.000 1.122 154 I CA -1.204 60.095 61.300 -0.001 0.000 0.987 154 I CB 1.912 39.943 38.000 0.053 0.000 1.236 154 I HN 0.306 nan 8.210 nan 0.000 0.453 155 V N 3.237 123.140 119.914 -0.019 0.000 2.623 155 V HA 0.501 4.621 4.120 -0.000 0.000 0.304 155 V C -0.606 175.562 176.094 0.123 0.000 1.054 155 V CA -0.254 62.037 62.300 -0.015 0.000 0.882 155 V CB 1.919 33.657 31.823 -0.141 0.000 1.002 155 V HN 0.519 nan 8.190 nan 0.000 0.424 156 I N 4.235 124.909 120.570 0.174 0.000 2.389 156 I HA 0.488 4.658 4.170 -0.000 0.000 0.288 156 I C -0.203 176.074 176.117 0.267 0.000 0.999 156 I CA -0.185 61.260 61.300 0.241 0.000 1.129 156 I CB 1.807 39.994 38.000 0.311 0.000 1.288 156 I HN 0.578 nan 8.210 nan 0.000 0.444 157 E N 7.888 128.234 120.200 0.244 0.000 2.191 157 E HA 0.327 4.677 4.350 -0.000 0.000 0.263 157 E C -2.414 174.405 176.600 0.364 0.000 0.881 157 E CA -1.859 54.695 56.400 0.257 0.000 0.757 157 E CB 1.827 31.659 29.700 0.220 0.000 1.147 157 E HN 0.234 nan 8.360 nan 0.000 0.414 158 P HA 0.116 nan 4.420 nan 0.000 0.247 158 P C -0.861 176.619 177.300 0.300 0.000 1.756 158 P CA -0.231 63.090 63.100 0.367 0.000 1.117 158 P CB 0.422 32.398 31.700 0.459 0.000 1.869 159 D N 1.728 122.294 120.400 0.277 0.000 2.411 159 D HA 0.077 4.717 4.640 -0.000 0.000 0.251 159 D C 1.447 177.813 176.300 0.111 0.000 1.201 159 D CA -0.456 53.679 54.000 0.223 0.000 0.996 159 D CB 1.353 42.304 40.800 0.252 0.000 1.101 159 D HN 0.107 nan 8.370 nan 0.000 0.504 160 K N -0.171 120.268 120.400 0.065 0.000 2.103 160 K HA -0.125 4.195 4.320 -0.000 0.000 0.207 160 K C 1.351 177.977 176.600 0.044 0.000 1.048 160 K CA 1.345 57.643 56.287 0.017 0.000 0.930 160 K CB -0.160 32.330 32.500 -0.018 0.000 0.716 160 K HN 0.535 nan 8.250 nan 0.000 0.444 161 T N -2.076 112.520 114.554 0.070 0.000 3.219 161 T HA 0.316 4.666 4.350 -0.000 0.000 0.249 161 T C 0.646 175.393 174.700 0.078 0.000 1.099 161 T CA 0.206 62.346 62.100 0.067 0.000 0.988 161 T CB 0.242 69.153 68.868 0.071 0.000 0.999 161 T HN 0.392 nan 8.240 nan 0.000 0.550 162 G N 1.226 110.083 108.800 0.095 0.000 2.479 162 G HA2 0.048 4.008 3.960 -0.000 0.000 0.686 162 G HA3 0.048 4.008 3.960 -0.000 0.000 0.686 162 G C -0.851 174.129 174.900 0.133 0.000 1.295 162 G CA -0.922 44.241 45.100 0.105 0.000 0.922 162 G HN 0.289 nan 8.290 nan 0.000 0.582 163 I N 1.318 121.969 120.570 0.136 0.000 2.741 163 I HA 0.144 4.314 4.170 -0.000 0.000 0.288 163 I C 1.110 177.293 176.117 0.111 0.000 1.192 163 I CA 0.870 62.261 61.300 0.151 0.000 1.426 163 I CB 0.084 38.164 38.000 0.134 0.000 1.367 163 I HN 0.480 nan 8.210 nan 0.000 0.563 164 T N 7.621 122.248 114.554 0.123 0.000 2.794 164 T HA 0.529 4.879 4.350 -0.000 0.000 0.280 164 T C 0.173 174.838 174.700 -0.058 0.000 0.987 164 T CA -0.484 61.631 62.100 0.025 0.000 0.993 164 T CB 1.517 70.421 68.868 0.061 0.000 0.939 164 T HN 0.170 nan 8.240 nan 0.000 0.449 165 I N 3.719 124.189 120.570 -0.167 0.000 2.404 165 I HA 0.315 4.485 4.170 -0.000 0.000 0.293 165 I C 0.041 175.951 176.117 -0.346 0.000 0.992 165 I CA -0.731 60.480 61.300 -0.148 0.000 1.149 165 I CB 1.375 39.342 38.000 -0.055 0.000 1.315 165 I HN 0.590 nan 8.210 nan 0.000 0.446 166 H N 6.090 125.158 119.070 -0.003 0.000 2.587 166 H HA 0.443 4.999 4.556 -0.000 0.000 0.325 166 H C -0.239 175.032 175.328 -0.095 0.000 1.012 166 H CA -0.537 55.474 56.048 -0.061 0.000 1.213 166 H CB 1.810 31.448 29.762 -0.207 0.000 1.431 166 H HN 0.382 nan 8.280 nan 0.000 0.492 167 R N 2.180 122.705 120.500 0.041 0.000 2.486 167 R HA 0.132 4.472 4.340 -0.000 0.000 0.286 167 R C 0.103 176.411 176.300 0.012 0.000 0.999 167 R CA -0.942 55.167 56.100 0.015 0.000 0.993 167 R CB 1.471 31.780 30.300 0.015 0.000 1.084 167 R HN 0.682 nan 8.270 nan 0.000 0.487 168 K N -0.127 120.273 120.400 -0.000 0.000 4.768 168 K HA -0.233 4.087 4.320 -0.000 0.000 0.286 168 K C -0.168 176.439 176.600 0.011 0.000 0.770 168 K CA 0.969 57.259 56.287 0.004 0.000 0.824 168 K CB -1.540 30.970 32.500 0.016 0.000 1.900 168 K HN 0.797 nan 8.250 nan 0.000 0.407 169 T N -0.901 113.631 114.554 -0.036 0.000 2.867 169 T HA 0.437 4.787 4.350 -0.000 0.000 0.286 169 T C 1.603 176.353 174.700 0.082 0.000 1.022 169 T CA -0.340 61.751 62.100 -0.016 0.000 0.933 169 T CB 0.567 69.201 68.868 -0.390 0.000 1.280 169 T HN 0.612 nan 8.240 nan 0.000 0.566 170 I N -2.420 118.272 120.570 0.203 0.000 3.564 170 I HA 0.424 4.594 4.170 -0.000 0.000 0.294 170 I C 1.455 177.607 176.117 0.059 0.000 1.289 170 I CA 0.123 61.495 61.300 0.120 0.000 1.325 170 I CB -1.026 37.046 38.000 0.121 0.000 1.039 170 I HN 1.002 nan 8.210 nan 0.000 0.474 171 G N 1.341 110.177 108.800 0.060 0.000 2.182 171 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.248 171 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.248 171 G C -0.115 174.789 174.900 0.007 0.000 1.042 171 G CA 0.146 45.269 45.100 0.037 0.000 0.775 171 G HN 0.373 nan 8.290 nan 0.000 0.501 172 V N 0.689 120.592 119.914 -0.018 0.000 2.789 172 V HA 0.910 5.030 4.120 -0.000 0.000 0.311 172 V C 0.196 176.225 176.094 -0.109 0.000 1.073 172 V CA -0.671 61.503 62.300 -0.209 0.000 0.921 172 V CB 2.219 33.699 31.823 -0.572 0.000 1.009 172 V HN 0.482 nan 8.190 nan 0.000 0.426 173 M N 3.681 123.198 119.600 -0.138 0.000 2.323 173 M HA 0.356 4.836 4.480 -0.000 0.000 0.278 173 M C -0.388 175.918 176.300 0.011 0.000 1.069 173 M CA -0.058 55.258 55.300 0.026 0.000 0.950 173 M CB 2.231 34.823 32.600 -0.014 0.000 1.879 173 M HN 1.004 nan 8.290 nan 0.000 0.491 174 T N 1.724 116.343 114.554 0.108 0.000 1.654 174 T HA 0.586 4.936 4.350 -0.000 0.000 0.183 174 T C 0.155 175.038 174.700 0.305 0.000 0.710 174 T CA -0.164 62.021 62.100 0.142 0.000 1.182 174 T CB 0.713 69.650 68.868 0.114 0.000 3.311 174 T HN 0.682 nan 8.240 nan 0.000 0.424 175 N N 0.087 118.948 118.700 0.269 0.000 3.124 175 N HA 0.592 5.332 4.740 -0.000 0.000 0.350 175 N C -0.772 174.911 175.510 0.289 0.000 1.411 175 N CA -0.901 52.300 53.050 0.251 0.000 0.729 175 N CB 0.813 39.427 38.487 0.212 0.000 1.379 175 N HN 0.527 nan 8.380 nan 0.000 0.599 176 S N 1.663 117.507 115.700 0.240 0.000 2.576 176 S HA 0.169 4.639 4.470 -0.000 0.000 0.272 176 S C -2.049 172.629 174.600 0.129 0.000 1.352 176 S CA -0.754 57.563 58.200 0.194 0.000 1.021 176 S CB 0.365 63.651 63.200 0.143 0.000 0.887 176 S HN 0.373 nan 8.310 nan 0.000 0.542 177 P HA 0.219 nan 4.420 nan 0.000 0.329 177 P C 0.352 177.527 177.300 -0.207 0.000 1.319 177 P CA -0.413 62.273 63.100 -0.689 0.000 0.742 177 P CB -0.203 30.916 31.700 -0.969 0.000 1.564 178 G N -1.859 106.746 108.800 -0.326 0.000 2.554 178 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.238 178 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.238 178 G C 0.490 175.461 174.900 0.119 0.000 1.259 178 G CA -0.149 44.997 45.100 0.076 0.000 0.843 178 G HN 0.479 nan 8.290 nan 0.000 0.582 179 Y N 0.600 120.874 120.300 -0.043 0.000 2.069 179 Y HA -0.288 4.262 4.550 -0.000 0.000 0.278 179 Y C 2.704 178.450 175.900 -0.256 0.000 1.175 179 Y CA 2.781 60.739 58.100 -0.238 0.000 1.134 179 Y CB -0.118 37.989 38.460 -0.587 0.000 0.965 179 Y HN 0.727 nan 8.280 nan 0.000 0.498 180 E N -0.734 119.303 120.200 -0.273 0.000 2.118 180 E HA -0.301 4.049 4.350 -0.000 0.000 0.195 180 E C 2.014 178.482 176.600 -0.219 0.000 0.992 180 E CA 1.834 58.121 56.400 -0.188 0.000 0.804 180 E CB -0.718 29.035 29.700 0.089 0.000 0.741 180 E HN 0.662 nan 8.360 nan 0.000 0.458 181 W N 0.685 121.807 121.300 -0.296 0.000 2.335 181 W HA -0.236 4.424 4.660 -0.000 0.000 0.311 181 W C 2.243 178.477 176.519 -0.475 0.000 1.213 181 W CA 2.162 59.303 57.345 -0.339 0.000 1.274 181 W CB -0.267 28.976 29.460 -0.362 0.000 1.148 181 W HN 0.234 nan 8.180 nan 0.000 0.498 182 H N -0.454 118.448 119.070 -0.279 0.000 2.321 182 H HA -0.222 4.334 4.556 0.000 0.000 0.300 182 H C 2.115 176.924 175.328 -0.865 0.000 1.087 182 H CA 2.142 57.727 56.048 -0.771 0.000 1.319 182 H CB -0.938 27.859 29.762 -1.607 0.000 1.379 182 H HN 0.364 nan 8.280 nan 0.000 0.501 183 Q N 0.252 119.618 119.800 -0.724 0.000 2.096 183 Q HA -0.145 4.195 4.340 -0.000 0.000 0.204 183 Q C 2.038 177.840 176.000 -0.330 0.000 0.982 183 Q CA 2.132 57.641 55.803 -0.490 0.000 0.850 183 Q CB 0.129 28.522 28.738 -0.575 0.000 0.901 183 Q HN 0.352 nan 8.270 nan 0.000 0.422 184 T N 0.713 115.034 114.554 -0.389 0.000 2.674 184 T HA -0.187 4.163 4.350 -0.000 0.000 0.265 184 T C 1.525 176.000 174.700 -0.375 0.000 1.039 184 T CA 1.366 63.260 62.100 -0.343 0.000 1.150 184 T CB -0.543 68.090 68.868 -0.392 0.000 0.864 184 T HN 0.460 nan 8.240 nan 0.000 0.427 185 N N 0.708 119.033 118.700 -0.624 0.000 2.096 185 N HA -0.156 4.584 4.740 -0.000 0.000 0.195 185 N C 1.881 177.322 175.510 -0.115 0.000 1.017 185 N CA 1.171 53.917 53.050 -0.506 0.000 0.870 185 N CB -0.275 37.712 38.487 -0.833 0.000 1.024 185 N HN 0.337 nan 8.380 nan 0.000 0.434 186 L N 0.850 122.043 121.223 -0.051 0.000 2.034 186 L HA -0.244 4.096 4.340 -0.000 0.000 0.217 186 L C 2.535 179.538 176.870 0.222 0.000 1.077 186 L CA 1.510 56.454 54.840 0.173 0.000 0.769 186 L CB -0.517 41.608 42.059 0.109 0.000 0.890 186 L HN 0.208 nan 8.230 nan 0.000 0.435 187 R N -0.131 120.414 120.500 0.075 0.000 2.154 187 R HA -0.207 4.132 4.340 -0.000 0.000 0.248 187 R C 2.286 178.620 176.300 0.057 0.000 1.155 187 R CA 1.371 57.508 56.100 0.060 0.000 0.979 187 R CB -0.594 29.695 30.300 -0.018 0.000 0.869 187 R HN 0.443 nan 8.270 nan 0.000 0.452 188 A N -0.267 122.589 122.820 0.060 0.000 2.119 188 A HA -0.090 4.230 4.320 -0.000 0.000 0.217 188 A C 0.694 178.134 177.584 -0.240 0.000 1.153 188 A CA 0.830 52.815 52.037 -0.086 0.000 0.692 188 A CB -0.041 18.893 19.000 -0.110 0.000 0.799 188 A HN 0.339 nan 8.150 nan 0.000 0.458 189 Y N -0.463 119.790 120.300 -0.078 0.000 2.720 189 Y HA 0.256 4.806 4.550 0.000 0.000 0.268 189 Y C 1.474 177.253 175.900 -0.203 0.000 1.142 189 Y CA -0.627 57.350 58.100 -0.204 0.000 1.193 189 Y CB -0.297 37.942 38.460 -0.368 0.000 1.176 189 Y HN 0.432 nan 8.280 nan 0.000 0.542 190 I N -3.175 117.464 120.570 0.115 0.000 2.916 190 I HA 0.044 4.214 4.170 -0.000 0.000 0.267 190 I C 1.961 178.152 176.117 0.124 0.000 1.263 190 I CA 1.459 62.885 61.300 0.210 0.000 1.471 190 I CB -0.235 37.871 38.000 0.176 0.000 1.089 190 I HN 0.197 nan 8.210 nan 0.000 0.468 191 G N 1.325 110.133 108.800 0.012 0.000 2.650 191 G HA2 0.048 4.008 3.960 -0.000 0.000 0.214 191 G HA3 0.048 4.008 3.960 -0.000 0.000 0.214 191 G C 0.766 175.649 174.900 -0.027 0.000 1.136 191 G CA -0.031 45.062 45.100 -0.010 0.000 0.789 191 G HN 0.262 nan 8.290 nan 0.000 0.536 192 V N 2.499 122.364 119.914 -0.082 0.000 2.400 192 V HA 0.343 4.463 4.120 -0.000 0.000 0.263 192 V C 0.820 176.933 176.094 0.031 0.000 1.026 192 V CA 0.689 62.929 62.300 -0.101 0.000 1.077 192 V CB -0.420 31.189 31.823 -0.355 0.000 1.054 192 V HN 0.453 nan 8.190 nan 0.000 0.477 193 T N 3.096 117.643 114.554 -0.011 0.000 2.864 193 T HA 0.543 4.893 4.350 -0.000 0.000 0.289 193 T C -2.252 172.323 174.700 -0.208 0.000 1.082 193 T CA -1.911 60.071 62.100 -0.197 0.000 1.009 193 T CB 2.374 71.148 68.868 -0.156 0.000 1.234 193 T HN 0.254 nan 8.240 nan 0.000 0.526 194 P HA 0.082 nan 4.420 nan 0.000 0.221 194 P C -0.271 176.952 177.300 -0.128 0.000 1.150 194 P CA 0.563 63.525 63.100 -0.230 0.000 0.800 194 P CB -0.270 31.264 31.700 -0.277 0.000 0.787 195 N N 0.785 119.416 118.700 -0.117 0.000 2.518 195 N HA 0.273 5.013 4.740 -0.000 0.000 0.283 195 N C -2.507 172.973 175.510 -0.050 0.000 1.119 195 N CA -1.832 51.176 53.050 -0.069 0.000 0.983 195 N CB -0.343 38.111 38.487 -0.055 0.000 1.139 195 N HN 0.050 nan 8.380 nan 0.000 0.465 196 P HA 0.153 nan 4.420 nan 0.000 0.271 196 P C -2.386 174.892 177.300 -0.037 0.000 1.216 196 P CA -0.939 62.139 63.100 -0.037 0.000 0.776 196 P CB -0.265 31.415 31.700 -0.033 0.000 0.881 197 P HA 0.136 nan 4.420 nan 0.000 0.269 197 P C -0.083 177.194 177.300 -0.038 0.000 1.209 197 P CA -0.036 63.039 63.100 -0.042 0.000 0.776 197 P CB 0.641 32.308 31.700 -0.054 0.000 0.876 198 Q N 0.998 120.779 119.800 -0.032 0.000 2.421 198 Q HA 0.066 4.406 4.340 -0.000 0.000 0.255 198 Q C 0.009 175.990 176.000 -0.031 0.000 1.013 198 Q CA -0.075 55.712 55.803 -0.027 0.000 0.895 198 Q CB 0.403 29.128 28.738 -0.022 0.000 1.271 198 Q HN 0.426 nan 8.270 nan 0.000 0.460 199 D N 1.404 121.787 120.400 -0.027 0.000 2.357 199 D HA 0.262 4.902 4.640 -0.000 0.000 0.242 199 D C 0.106 176.390 176.300 -0.026 0.000 1.153 199 D CA 0.214 54.197 54.000 -0.028 0.000 0.918 199 D CB 0.544 41.332 40.800 -0.020 0.000 1.181 199 D HN 0.425 nan 8.370 nan 0.000 0.435 200 I N -3.427 117.126 120.570 -0.027 0.000 3.457 200 I HA 0.572 4.742 4.170 -0.000 0.000 0.307 200 I C -0.610 175.496 176.117 -0.018 0.000 1.138 200 I CA -1.065 60.221 61.300 -0.023 0.000 0.974 200 I CB 1.797 39.781 38.000 -0.028 0.000 1.324 200 I HN 0.024 nan 8.210 nan 0.000 0.485 201 M N 1.818 121.408 119.600 -0.015 0.000 2.572 201 M HA 0.500 4.980 4.480 -0.000 0.000 0.299 201 M C -1.388 174.905 176.300 -0.011 0.000 1.205 201 M CA -0.444 54.849 55.300 -0.011 0.000 0.876 201 M CB 2.612 35.206 32.600 -0.008 0.000 1.728 201 M HN 0.593 nan 8.290 nan 0.000 0.458 202 M N 1.753 121.349 119.600 -0.008 0.000 1.980 202 M HA 0.377 4.857 4.480 -0.000 0.000 0.282 202 M C 0.496 176.793 176.300 -0.004 0.000 0.878 202 M CA 0.002 55.298 55.300 -0.007 0.000 0.900 202 M CB 1.385 33.981 32.600 -0.007 0.000 1.577 202 M HN 1.075 nan 8.290 nan 0.000 0.396 203 G N 2.587 111.384 108.800 -0.005 0.000 2.565 203 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.295 203 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.295 203 G C 0.240 175.138 174.900 -0.003 0.000 1.165 203 G CA 0.508 45.606 45.100 -0.003 0.000 0.977 203 G HN 0.640 nan 8.290 nan 0.000 0.546 204 D N 0.965 121.364 120.400 -0.001 0.000 2.349 204 D HA 0.211 4.851 4.640 -0.000 0.000 0.214 204 D C 1.011 177.311 176.300 0.001 0.000 1.063 204 D CA 0.015 54.014 54.000 -0.001 0.000 0.847 204 D CB 0.233 41.033 40.800 0.000 0.000 0.933 204 D HN 0.281 nan 8.370 nan 0.000 0.513 205 L N 1.649 122.872 121.223 0.001 0.000 2.290 205 L HA 0.127 4.467 4.340 -0.000 0.000 0.284 205 L C -0.228 176.643 176.870 0.001 0.000 1.078 205 L CA -0.170 54.672 54.840 0.003 0.000 0.815 205 L CB 0.941 43.002 42.059 0.004 0.000 1.162 205 L HN -0.275 nan 8.230 nan 0.000 0.435 206 D N 6.141 126.543 120.400 0.003 0.000 2.277 206 D HA 0.346 4.986 4.640 -0.000 0.000 0.249 206 D C -0.404 175.897 176.300 0.002 0.000 1.134 206 D CA 0.001 54.001 54.000 0.001 0.000 0.863 206 D CB 1.837 42.639 40.800 0.003 0.000 1.143 206 D HN 0.356 nan 8.370 nan 0.000 0.458 207 L N 1.900 123.119 121.223 -0.007 0.000 2.325 207 L HA 0.404 4.744 4.340 -0.000 0.000 0.281 207 L C 0.435 177.289 176.870 -0.027 0.000 1.004 207 L CA -0.322 54.508 54.840 -0.016 0.000 0.823 207 L CB 2.121 44.163 42.059 -0.028 0.000 1.236 207 L HN 0.168 nan 8.230 nan 0.000 0.415 208 T N 2.539 117.078 114.554 -0.025 0.000 2.896 208 T HA 0.595 4.945 4.350 -0.000 0.000 0.297 208 T C -2.514 172.149 174.700 -0.061 0.000 1.108 208 T CA -1.205 60.877 62.100 -0.031 0.000 1.004 208 T CB 1.909 70.777 68.868 -0.000 0.000 1.159 208 T HN 0.279 nan 8.240 nan 0.000 0.499 209 P HA 0.197 nan 4.420 nan 0.000 0.269 209 P C 0.329 177.634 177.300 0.008 0.000 1.217 209 P CA -0.230 62.793 63.100 -0.128 0.000 0.783 209 P CB 0.244 31.900 31.700 -0.073 0.000 0.898 210 F N -0.051 119.895 119.950 -0.007 0.000 2.293 210 F HA 0.096 4.623 4.527 -0.000 0.000 0.300 210 F C 1.855 177.649 175.800 -0.009 0.000 1.086 210 F CA 1.479 59.474 58.000 -0.007 0.000 1.375 210 F CB -0.984 38.013 39.000 -0.005 0.000 1.045 210 F HN 0.509 nan 8.300 nan 0.000 0.516 211 G N -1.699 107.196 108.800 0.158 0.000 3.262 211 G HA2 0.294 4.254 3.960 -0.000 0.000 0.148 211 G HA3 0.294 4.254 3.960 -0.000 0.000 0.148 211 G C -1.010 173.912 174.900 0.037 0.000 1.197 211 G CA -0.327 44.822 45.100 0.080 0.000 1.469 211 G HN 0.013 nan 8.290 nan 0.000 0.717 212 Q N -1.048 118.768 119.800 0.026 0.000 2.418 212 Q HA 0.586 4.926 4.340 -0.000 0.000 0.276 212 Q C 0.699 176.700 176.000 0.001 0.000 1.081 212 Q CA 0.667 56.470 55.803 0.000 0.000 0.864 212 Q CB 1.690 30.419 28.738 -0.014 0.000 1.384 212 Q HN 1.801 nan 8.270 nan 0.000 0.467 213 G N -0.213 108.579 108.800 -0.014 0.000 2.234 213 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.235 213 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.235 213 G C 0.811 175.717 174.900 0.010 0.000 0.997 213 G CA 0.578 45.676 45.100 -0.003 0.000 0.623 213 G HN 0.919 nan 8.290 nan 0.000 0.514 214 A N 0.899 123.713 122.820 -0.010 0.000 2.225 214 A HA 0.396 4.716 4.320 -0.000 0.000 0.215 214 A C 2.559 180.132 177.584 -0.019 0.000 1.164 214 A CA 2.002 54.025 52.037 -0.025 0.000 0.710 214 A CB -0.776 18.185 19.000 -0.064 0.000 0.780 214 A HN 1.637 nan 8.150 nan 0.000 0.473 215 G N -0.395 108.399 108.800 -0.011 0.000 2.471 215 G HA2 0.053 4.013 3.960 -0.000 0.000 0.219 215 G HA3 0.053 4.013 3.960 -0.000 0.000 0.219 215 G C 1.311 176.221 174.900 0.017 0.000 1.125 215 G CA 0.942 46.034 45.100 -0.014 0.000 0.775 215 G HN 0.654 nan 8.290 nan 0.000 0.548 216 G N 0.053 108.894 108.800 0.069 0.000 2.744 216 G HA2 0.125 4.085 3.960 -0.000 0.000 0.211 216 G HA3 0.125 4.085 3.960 -0.000 0.000 0.211 216 G C 0.688 175.613 174.900 0.042 0.000 1.143 216 G CA -0.333 44.835 45.100 0.113 0.000 0.788 216 G HN 0.388 nan 8.290 nan 0.000 0.534 217 L N 1.273 122.502 121.223 0.009 0.000 2.700 217 L HA 0.363 4.703 4.340 -0.000 0.000 0.276 217 L C 1.307 178.160 176.870 -0.027 0.000 1.200 217 L CA 1.375 56.207 54.840 -0.013 0.000 0.951 217 L CB -0.026 42.011 42.059 -0.037 0.000 1.226 217 L HN 0.340 nan 8.230 nan 0.000 0.489 218 G N 3.587 112.381 108.800 -0.010 0.000 2.617 218 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.197 218 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.197 218 G C 0.181 175.151 174.900 0.116 0.000 1.017 218 G CA -0.073 45.023 45.100 -0.007 0.000 0.713 218 G HN 0.609 nan 8.290 nan 0.000 0.481 219 L N 3.973 125.225 121.223 0.049 0.000 2.462 219 L HA 0.338 4.678 4.340 -0.000 0.000 0.272 219 L C -1.227 175.648 176.870 0.007 0.000 1.166 219 L CA -1.168 53.660 54.840 -0.019 0.000 0.880 219 L CB 0.785 42.760 42.059 -0.139 0.000 1.142 219 L HN 0.168 nan 8.230 nan 0.000 0.473 220 P HA 0.130 nan 4.420 nan 0.000 0.279 220 P C 0.191 177.457 177.300 -0.056 0.000 1.239 220 P CA -0.373 62.722 63.100 -0.008 0.000 0.789 220 P CB 1.258 32.959 31.700 0.002 0.000 0.933 221 G N 1.526 110.284 108.800 -0.071 0.000 3.088 221 G HA2 0.032 3.992 3.960 -0.000 0.000 0.217 221 G HA3 0.032 3.992 3.960 -0.000 0.000 0.217 221 G C 0.186 174.898 174.900 -0.314 0.000 1.159 221 G CA -0.139 44.875 45.100 -0.143 0.000 0.760 221 G HN 0.647 nan 8.290 nan 0.000 0.550 222 D N -1.146 119.114 120.400 -0.234 0.000 2.377 222 D HA 0.274 4.914 4.640 -0.000 0.000 0.245 222 D C 0.004 176.133 176.300 -0.285 0.000 1.196 222 D CA -0.802 53.044 54.000 -0.256 0.000 0.962 222 D CB 0.570 41.332 40.800 -0.063 0.000 1.127 222 D HN -0.075 nan 8.370 nan 0.000 0.471 223 F N -0.695 119.289 119.950 0.056 0.000 2.668 223 F HA 0.183 4.710 4.527 -0.000 0.000 0.297 223 F C 0.899 176.735 175.800 0.061 0.000 1.124 223 F CA -0.492 57.543 58.000 0.058 0.000 1.353 223 F CB -0.628 38.405 39.000 0.055 0.000 0.992 223 F HN 0.352 nan 8.300 nan 0.000 0.524 224 T N -2.475 112.189 114.554 0.184 0.000 2.856 224 T HA 0.092 4.442 4.350 -0.000 0.000 0.306 224 T C -1.563 173.243 174.700 0.177 0.000 1.062 224 T CA -1.374 60.818 62.100 0.153 0.000 1.083 224 T CB 1.232 70.165 68.868 0.109 0.000 0.984 224 T HN -0.120 nan 8.240 nan 0.000 0.542 225 P HA -0.134 nan 4.420 nan 0.000 0.215 225 P C 1.966 179.457 177.300 0.317 0.000 1.153 225 P CA 1.554 64.789 63.100 0.226 0.000 0.853 225 P CB -0.149 31.689 31.700 0.229 0.000 0.788 226 S N -0.433 115.468 115.700 0.336 0.000 2.355 226 S HA -0.085 4.385 4.470 -0.000 0.000 0.222 226 S C 2.164 176.932 174.600 0.279 0.000 1.031 226 S CA 1.094 59.555 58.200 0.435 0.000 0.993 226 S CB -1.574 61.815 63.200 0.315 0.000 0.859 226 S HN 0.110 nan 8.310 nan 0.000 0.453 227 A N 2.903 125.818 122.820 0.158 0.000 1.865 227 A HA -0.108 4.212 4.320 -0.000 0.000 0.217 227 A C 2.406 180.031 177.584 0.070 0.000 1.191 227 A CA 1.550 53.622 52.037 0.059 0.000 0.623 227 A CB -0.720 18.296 19.000 0.027 0.000 0.826 227 A HN 0.549 nan 8.150 nan 0.000 0.444 228 R N -2.106 118.472 120.500 0.130 0.000 2.105 228 R HA -0.144 4.196 4.340 -0.000 0.000 0.239 228 R C 1.987 178.340 176.300 0.089 0.000 1.135 228 R CA 1.519 57.693 56.100 0.124 0.000 0.967 228 R CB -0.559 29.841 30.300 0.167 0.000 0.861 228 R HN 0.580 nan 8.270 nan 0.000 0.442 229 F N 1.499 121.452 119.950 0.004 0.000 2.046 229 F HA -0.269 4.258 4.527 0.000 0.000 0.297 229 F C 2.040 177.815 175.800 -0.042 0.000 1.123 229 F CA 1.438 59.408 58.000 -0.050 0.000 1.199 229 F CB -0.324 38.633 39.000 -0.071 0.000 0.972 229 F HN -0.135 nan 8.300 nan 0.000 0.474 230 L N 0.561 121.920 121.223 0.227 0.000 1.997 230 L HA -0.290 4.050 4.340 -0.000 0.000 0.216 230 L C 2.560 179.398 176.870 -0.054 0.000 1.074 230 L CA 1.884 56.765 54.840 0.067 0.000 0.763 230 L CB -1.554 40.374 42.059 -0.218 0.000 0.890 230 L HN 0.166 nan 8.230 nan 0.000 0.434 231 R N -1.326 119.083 120.500 -0.151 0.000 2.083 231 R HA -0.140 4.200 4.340 -0.000 0.000 0.237 231 R C 2.243 178.427 176.300 -0.192 0.000 1.137 231 R CA 1.438 57.363 56.100 -0.292 0.000 0.951 231 R CB -0.370 29.858 30.300 -0.119 0.000 0.851 231 R HN 0.206 nan 8.270 nan 0.000 0.434 232 V N 0.633 120.489 119.914 -0.097 0.000 2.295 232 V HA -0.253 3.867 4.120 -0.000 0.000 0.246 232 V C 2.333 178.344 176.094 -0.138 0.000 1.049 232 V CA 1.975 64.228 62.300 -0.079 0.000 1.024 232 V CB -0.690 31.032 31.823 -0.169 0.000 0.648 232 V HN 0.468 nan 8.190 nan 0.000 0.447 233 A N -0.941 121.727 122.820 -0.253 0.000 1.835 233 A HA -0.235 4.085 4.320 -0.000 0.000 0.215 233 A C 2.086 179.502 177.584 -0.280 0.000 1.199 233 A CA 2.007 53.870 52.037 -0.290 0.000 0.615 233 A CB -0.976 17.840 19.000 -0.307 0.000 0.838 233 A HN 0.525 nan 8.150 nan 0.000 0.444 234 Y N -1.559 118.625 120.300 -0.194 0.000 2.193 234 Y HA -0.280 4.270 4.550 -0.000 0.000 0.285 234 Y C 2.296 178.291 175.900 0.159 0.000 1.166 234 Y CA 1.742 59.752 58.100 -0.151 0.000 1.181 234 Y CB -0.378 37.846 38.460 -0.393 0.000 0.976 234 Y HN 0.525 nan 8.280 nan 0.000 0.520 235 W N -0.106 121.283 121.300 0.148 0.000 2.658 235 W HA -0.059 4.601 4.660 -0.000 0.000 0.263 235 W C 2.435 178.970 176.519 0.026 0.000 1.274 235 W CA 0.264 57.680 57.345 0.119 0.000 1.343 235 W CB -0.006 29.511 29.460 0.095 0.000 1.106 235 W HN -0.082 nan 8.180 nan 0.000 0.615 236 K N 1.981 122.481 120.400 0.167 0.000 2.103 236 K HA -0.199 4.121 4.320 -0.000 0.000 0.204 236 K C 1.962 178.542 176.600 -0.032 0.000 1.052 236 K CA 1.347 57.652 56.287 0.030 0.000 0.945 236 K CB -0.219 32.244 32.500 -0.061 0.000 0.722 236 K HN 0.010 nan 8.250 nan 0.000 0.443 237 K N -0.519 119.800 120.400 -0.135 0.000 2.057 237 K HA -0.167 4.153 4.320 -0.000 0.000 0.207 237 K C 1.426 177.832 176.600 -0.323 0.000 1.049 237 K CA 1.629 57.703 56.287 -0.355 0.000 0.931 237 K CB -0.072 31.962 32.500 -0.777 0.000 0.714 237 K HN 0.188 nan 8.250 nan 0.000 0.440 238 Y N 0.395 120.794 120.300 0.165 0.000 2.497 238 Y HA 0.075 4.625 4.550 -0.000 0.000 0.265 238 Y C 0.755 176.699 175.900 0.073 0.000 1.111 238 Y CA 0.336 58.523 58.100 0.146 0.000 1.288 238 Y CB -0.039 38.572 38.460 0.251 0.000 1.082 238 Y HN 0.026 nan 8.280 nan 0.000 0.536 239 T N -0.455 114.202 114.554 0.172 0.000 2.918 239 T HA 0.135 4.485 4.350 -0.000 0.000 0.302 239 T C 0.099 174.826 174.700 0.044 0.000 1.045 239 T CA -0.773 61.366 62.100 0.065 0.000 1.114 239 T CB 0.859 69.743 68.868 0.027 0.000 0.965 239 T HN 0.200 nan 8.240 nan 0.000 0.540 240 E N 1.718 121.930 120.200 0.019 0.000 2.467 240 E HA 0.012 4.362 4.350 -0.000 0.000 0.264 240 E C 0.310 176.912 176.600 0.003 0.000 1.020 240 E CA -0.043 56.364 56.400 0.012 0.000 0.945 240 E CB 0.474 30.173 29.700 -0.002 0.000 0.942 240 E HN 0.476 nan 8.360 nan 0.000 0.449 241 K N 1.129 121.529 120.400 0.000 0.000 2.448 241 K HA 0.080 4.400 4.320 -0.000 0.000 0.278 241 K C -0.365 176.226 176.600 -0.016 0.000 1.009 241 K CA -0.130 56.152 56.287 -0.009 0.000 0.995 241 K CB 0.803 33.299 32.500 -0.007 0.000 0.917 241 K HN 0.543 nan 8.250 nan 0.000 0.481 242 A N 3.964 126.769 122.820 -0.026 0.000 2.492 242 A HA 0.035 4.355 4.320 -0.000 0.000 0.254 242 A C 0.874 178.440 177.584 -0.030 0.000 1.091 242 A CA 0.149 52.164 52.037 -0.037 0.000 0.768 242 A CB 0.231 19.197 19.000 -0.056 0.000 1.028 242 A HN 0.793 nan 8.150 nan 0.000 0.498 243 K N 0.945 121.328 120.400 -0.029 0.000 2.228 243 K HA -0.048 4.272 4.320 -0.000 0.000 0.202 243 K C 0.254 176.839 176.600 -0.024 0.000 1.051 243 K CA 1.408 57.682 56.287 -0.022 0.000 0.960 243 K CB -0.018 32.471 32.500 -0.018 0.000 0.743 243 K HN 0.977 nan 8.250 nan 0.000 0.458 244 N N -2.197 116.482 118.700 -0.034 0.000 3.204 244 N HA -0.023 4.717 4.740 -0.000 0.000 0.285 244 N C 0.140 175.619 175.510 -0.053 0.000 1.536 244 N CA -0.812 52.218 53.050 -0.034 0.000 0.832 244 N CB 0.562 39.032 38.487 -0.028 0.000 1.645 244 N HN -0.143 nan 8.380 nan 0.000 0.586 245 E N -0.639 119.534 120.200 -0.045 0.000 2.077 245 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 245 E C 0.603 177.112 176.600 -0.150 0.000 0.989 245 E CA 1.944 58.303 56.400 -0.069 0.000 0.800 245 E CB -0.234 29.462 29.700 -0.006 0.000 0.746 245 E HN 0.650 nan 8.360 nan 0.000 0.452 246 T N 0.985 115.463 114.554 -0.127 0.000 2.777 246 T HA -0.123 4.227 4.350 -0.000 0.000 0.266 246 T C 1.534 176.116 174.700 -0.196 0.000 1.040 246 T CA 1.302 63.291 62.100 -0.185 0.000 1.141 246 T CB -0.199 68.604 68.868 -0.109 0.000 0.868 246 T HN 0.272 nan 8.240 nan 0.000 0.444 247 E N 0.639 120.761 120.200 -0.129 0.000 2.070 247 E HA -0.138 4.212 4.350 -0.000 0.000 0.197 247 E C 2.548 179.061 176.600 -0.146 0.000 1.004 247 E CA 1.135 57.470 56.400 -0.108 0.000 0.805 247 E CB -0.492 29.168 29.700 -0.067 0.000 0.744 247 E HN 0.551 nan 8.360 nan 0.000 0.451 248 G N 1.242 109.945 108.800 -0.162 0.000 2.476 248 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.218 248 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.218 248 G C 1.781 176.494 174.900 -0.311 0.000 1.164 248 G CA 1.220 46.208 45.100 -0.186 0.000 0.768 248 G HN 0.156 nan 8.290 nan 0.000 0.560 249 V N 1.275 120.910 119.914 -0.466 0.000 2.295 249 V HA -0.180 3.940 4.120 -0.000 0.000 0.246 249 V C 3.264 178.934 176.094 -0.708 0.000 1.049 249 V CA 2.480 64.322 62.300 -0.763 0.000 1.024 249 V CB -0.982 30.183 31.823 -1.096 0.000 0.648 249 V HN 0.656 nan 8.190 nan 0.000 0.447 250 T N -1.683 112.610 114.554 -0.434 0.000 2.904 250 T HA -0.167 4.183 4.350 -0.000 0.000 0.267 250 T C 1.614 176.200 174.700 -0.191 0.000 1.059 250 T CA 1.917 63.834 62.100 -0.305 0.000 1.137 250 T CB -0.669 68.076 68.868 -0.205 0.000 0.879 250 T HN 0.584 nan 8.240 nan 0.000 0.467 251 N N 0.506 119.138 118.700 -0.115 0.000 2.142 251 N HA 0.069 4.809 4.740 -0.000 0.000 0.186 251 N C 1.946 177.452 175.510 -0.007 0.000 1.023 251 N CA 1.130 54.183 53.050 0.005 0.000 0.852 251 N CB -0.233 38.240 38.487 -0.023 0.000 0.998 251 N HN 0.310 nan 8.380 nan 0.000 0.424 252 L N 0.097 121.244 121.223 -0.127 0.000 2.079 252 L HA -0.154 4.186 4.340 -0.000 0.000 0.210 252 L C 1.593 178.494 176.870 0.051 0.000 1.081 252 L CA 0.943 55.718 54.840 -0.109 0.000 0.752 252 L CB -0.239 41.665 42.059 -0.258 0.000 0.896 252 L HN 0.206 nan 8.230 nan 0.000 0.433 253 F N -1.425 118.443 119.950 -0.138 0.000 2.661 253 F HA -0.077 4.450 4.527 -0.000 0.000 0.298 253 F C 2.484 178.219 175.800 -0.110 0.000 1.137 253 F CA 0.557 58.468 58.000 -0.148 0.000 1.454 253 F CB -0.749 38.119 39.000 -0.220 0.000 1.103 253 F HN 0.159 nan 8.300 nan 0.000 0.577 254 H N -0.593 118.548 119.070 0.119 0.000 2.399 254 H HA 0.120 4.676 4.556 -0.000 0.000 0.300 254 H C 2.463 177.823 175.328 0.053 0.000 1.048 254 H CA 1.048 57.126 56.048 0.050 0.000 1.370 254 H CB -0.244 29.519 29.762 0.003 0.000 1.428 254 H HN 0.171 nan 8.280 nan 0.000 0.534 255 I N 0.598 121.287 120.570 0.197 0.000 2.179 255 I HA -0.260 3.910 4.170 -0.000 0.000 0.242 255 I C 2.167 178.389 176.117 0.175 0.000 1.088 255 I CA 1.027 62.433 61.300 0.177 0.000 1.357 255 I CB -0.264 37.816 38.000 0.134 0.000 1.051 255 I HN 0.102 nan 8.210 nan 0.000 0.409 256 L N 0.531 121.833 121.223 0.132 0.000 2.456 256 L HA -0.138 4.202 4.340 -0.000 0.000 0.224 256 L C 2.580 179.509 176.870 0.098 0.000 1.148 256 L CA 1.110 56.007 54.840 0.096 0.000 0.825 256 L CB -0.557 41.541 42.059 0.066 0.000 0.937 256 L HN 0.386 nan 8.230 nan 0.000 0.450 257 S N -1.364 114.408 115.700 0.119 0.000 2.522 257 S HA -0.106 4.364 4.470 -0.000 0.000 0.227 257 S C 2.045 176.740 174.600 0.158 0.000 0.986 257 S CA 0.730 58.994 58.200 0.106 0.000 0.929 257 S CB -0.212 63.058 63.200 0.115 0.000 0.769 257 S HN 0.509 nan 8.310 nan 0.000 0.529 258 S N 1.289 117.111 115.700 0.204 0.000 2.496 258 S HA 0.065 4.535 4.470 -0.000 0.000 0.224 258 S C 1.228 176.008 174.600 0.300 0.000 0.996 258 S CA 0.386 58.742 58.200 0.261 0.000 0.927 258 S CB -0.398 63.030 63.200 0.380 0.000 0.774 258 S HN 0.992 nan 8.310 nan 0.000 0.524 259 V N -0.509 119.570 119.914 0.275 0.000 2.988 259 V HA 0.468 4.588 4.120 -0.000 0.000 0.356 259 V C -0.224 175.988 176.094 0.197 0.000 1.380 259 V CA -0.720 61.788 62.300 0.347 0.000 1.184 259 V CB -1.259 30.693 31.823 0.216 0.000 1.204 259 V HN 0.328 nan 8.190 nan 0.000 0.530 260 N N 1.831 120.620 118.700 0.148 0.000 2.415 260 N HA 0.415 5.155 4.740 -0.000 0.000 0.246 260 N C -0.356 175.058 175.510 -0.161 0.000 1.078 260 N CA -0.419 52.623 53.050 -0.013 0.000 0.942 260 N CB 0.504 38.995 38.487 0.007 0.000 1.140 260 N HN 0.554 nan 8.380 nan 0.000 0.501 261 I N 4.794 125.148 120.570 -0.359 0.000 2.363 261 I HA 0.260 4.430 4.170 -0.000 0.000 0.292 261 I C -1.938 174.139 176.117 -0.066 0.000 1.075 261 I CA -2.012 58.968 61.300 -0.533 0.000 1.333 261 I CB 0.735 38.382 38.000 -0.589 0.000 1.415 261 I HN 0.365 nan 8.210 nan 0.000 0.502 262 P HA 0.121 nan 4.420 nan 0.000 0.275 262 P C -0.687 176.690 177.300 0.130 0.000 1.227 262 P CA -0.516 62.683 63.100 0.164 0.000 0.781 262 P CB 0.486 32.254 31.700 0.112 0.000 0.906 263 K N 1.888 122.358 120.400 0.117 0.000 2.511 263 K HA 0.208 4.528 4.320 -0.000 0.000 0.280 263 K C 1.399 177.975 176.600 -0.041 0.000 1.008 263 K CA 1.472 57.680 56.287 -0.132 0.000 1.050 263 K CB -0.548 31.692 32.500 -0.433 0.000 0.889 263 K HN 0.832 nan 8.250 nan 0.000 0.484 264 G N 1.005 109.786 108.800 -0.031 0.000 2.254 264 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.225 264 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.225 264 G C 0.741 175.659 174.900 0.030 0.000 1.003 264 G CA 0.245 45.342 45.100 -0.005 0.000 0.622 264 G HN 0.605 nan 8.290 nan 0.000 0.507 265 V N -0.656 119.289 119.914 0.052 0.000 2.951 265 V HA 0.557 4.677 4.120 -0.000 0.000 0.255 265 V C 0.890 177.044 176.094 0.100 0.000 1.088 265 V CA 1.279 63.637 62.300 0.098 0.000 1.109 265 V CB 0.336 32.262 31.823 0.171 0.000 0.724 265 V HN 0.662 nan 8.190 nan 0.000 0.471 266 V N 2.277 122.224 119.914 0.056 0.000 2.483 266 V HA 0.534 4.654 4.120 -0.000 0.000 0.297 266 V C -0.460 175.647 176.094 0.022 0.000 1.027 266 V CA -0.532 61.800 62.300 0.053 0.000 0.855 266 V CB 1.645 33.491 31.823 0.038 0.000 0.995 266 V HN 0.338 nan 8.190 nan 0.000 0.424 267 L N 4.124 125.358 121.223 0.018 0.000 2.362 267 L HA 0.636 4.976 4.340 -0.000 0.000 0.271 267 L C 0.802 177.667 176.870 -0.009 0.000 1.002 267 L CA -0.532 54.307 54.840 -0.002 0.000 0.818 267 L CB 2.544 44.603 42.059 0.000 0.000 1.298 267 L HN 0.784 nan 8.230 nan 0.000 0.420 268 T N -2.391 112.145 114.554 -0.030 0.000 2.753 268 T HA 0.120 4.470 4.350 -0.000 0.000 0.309 268 T C 0.972 175.658 174.700 -0.023 0.000 1.043 268 T CA -0.488 61.592 62.100 -0.034 0.000 0.964 268 T CB 0.498 69.330 68.868 -0.061 0.000 1.206 268 T HN 0.599 nan 8.240 nan 0.000 0.528 269 N N 0.170 118.856 118.700 -0.024 0.000 2.270 269 N HA -0.097 4.643 4.740 -0.000 0.000 0.181 269 N C 1.742 177.239 175.510 -0.022 0.000 1.016 269 N CA 0.780 53.818 53.050 -0.020 0.000 0.870 269 N CB -0.146 38.328 38.487 -0.022 0.000 0.979 269 N HN 0.664 nan 8.380 nan 0.000 0.431 270 E N 0.305 120.488 120.200 -0.029 0.000 2.338 270 E HA -0.047 4.303 4.350 -0.000 0.000 0.197 270 E C 0.943 177.527 176.600 -0.027 0.000 1.007 270 E CA 0.716 57.099 56.400 -0.029 0.000 0.849 270 E CB -0.176 29.501 29.700 -0.039 0.000 0.774 270 E HN 0.485 nan 8.360 nan 0.000 0.506 271 G N 0.538 109.322 108.800 -0.027 0.000 2.141 271 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.242 271 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.242 271 G C 0.073 174.957 174.900 -0.028 0.000 0.982 271 G CA 0.318 45.406 45.100 -0.022 0.000 0.662 271 G HN 0.158 nan 8.290 nan 0.000 0.527 272 K N 1.218 121.593 120.400 -0.041 0.000 2.218 272 K HA 0.547 4.867 4.320 -0.000 0.000 0.276 272 K C 0.864 177.438 176.600 -0.045 0.000 1.022 272 K CA 0.539 56.795 56.287 -0.052 0.000 0.946 272 K CB 0.945 33.393 32.500 -0.088 0.000 1.000 272 K HN 0.250 nan 8.250 nan 0.000 0.468 273 T N 0.869 115.409 114.554 -0.023 0.000 2.794 273 T HA 0.119 4.469 4.350 -0.000 0.000 0.296 273 T C -0.471 174.258 174.700 0.048 0.000 0.949 273 T CA -0.723 61.382 62.100 0.008 0.000 1.101 273 T CB 0.489 69.356 68.868 -0.002 0.000 0.905 273 T HN 0.438 nan 8.240 nan 0.000 0.516 274 D N 4.249 124.650 120.400 0.002 0.000 2.380 274 D HA 0.365 5.005 4.640 -0.000 0.000 0.230 274 D C -0.715 175.584 176.300 -0.002 0.000 1.154 274 D CA -0.291 53.676 54.000 -0.056 0.000 0.859 274 D CB -0.001 40.745 40.800 -0.090 0.000 1.045 274 D HN 0.647 nan 8.370 nan 0.000 0.495 275 Y N -0.427 119.793 120.300 -0.133 0.000 2.605 275 Y HA 0.568 5.118 4.550 -0.000 0.000 0.343 275 Y C -0.358 175.499 175.900 -0.072 0.000 1.036 275 Y CA -1.336 56.689 58.100 -0.125 0.000 1.065 275 Y CB 0.688 39.043 38.460 -0.174 0.000 1.288 275 Y HN -0.050 nan 8.280 nan 0.000 0.481 276 T N 3.768 118.331 114.554 0.015 0.000 2.840 276 T HA 0.206 4.556 4.350 -0.000 0.000 0.276 276 T C 1.350 176.112 174.700 0.102 0.000 0.912 276 T CA 0.230 62.316 62.100 -0.025 0.000 1.116 276 T CB -0.600 68.275 68.868 0.011 0.000 0.895 276 T HN 0.666 nan 8.240 nan 0.000 0.570 277 I N 2.387 122.851 120.570 -0.178 0.000 2.202 277 I HA -0.017 4.153 4.170 -0.000 0.000 0.242 277 I C 0.753 176.980 176.117 0.184 0.000 1.091 277 I CA 1.091 62.411 61.300 0.033 0.000 1.368 277 I CB -0.068 37.952 38.000 0.034 0.000 1.058 277 I HN 0.678 nan 8.210 nan 0.000 0.410 278 Y N -1.528 118.774 120.300 0.003 0.000 2.689 278 Y HA 0.662 5.212 4.550 0.000 0.000 0.333 278 Y C -1.089 174.785 175.900 -0.044 0.000 1.190 278 Y CA -1.450 56.617 58.100 -0.055 0.000 1.063 278 Y CB 1.024 39.438 38.460 -0.077 0.000 1.294 278 Y HN -0.328 nan 8.280 nan 0.000 0.466 279 T N 2.089 116.728 114.554 0.142 0.000 2.991 279 T HA 0.631 4.981 4.350 -0.000 0.000 0.303 279 T C -1.243 173.587 174.700 0.216 0.000 1.015 279 T CA -0.731 61.337 62.100 -0.054 0.000 1.007 279 T CB 1.116 69.694 68.868 -0.483 0.000 1.034 279 T HN 0.947 nan 8.240 nan 0.000 0.446 280 S N 1.278 117.214 115.700 0.394 0.000 2.599 280 S HA 0.965 5.435 4.470 -0.000 0.000 0.287 280 S C -0.923 173.854 174.600 0.295 0.000 1.105 280 S CA -1.079 57.385 58.200 0.441 0.000 0.899 280 S CB 2.162 65.606 63.200 0.406 0.000 1.100 280 S HN 1.104 nan 8.310 nan 0.000 0.482 281 A N 1.265 124.132 122.820 0.080 0.000 2.475 281 A HA 0.885 5.205 4.320 -0.000 0.000 0.301 281 A C -1.122 176.460 177.584 -0.003 0.000 1.059 281 A CA -0.824 51.170 52.037 -0.072 0.000 0.710 281 A CB 1.460 20.221 19.000 -0.398 0.000 1.288 281 A HN 0.812 nan 8.150 nan 0.000 0.408 282 M N 0.789 120.456 119.600 0.111 0.000 2.501 282 M HA 0.489 4.969 4.480 -0.000 0.000 0.293 282 M C -1.029 175.389 176.300 0.197 0.000 1.192 282 M CA -0.147 55.279 55.300 0.210 0.000 0.886 282 M CB 2.360 35.154 32.600 0.323 0.000 1.710 282 M HN 0.746 nan 8.290 nan 0.000 0.457 283 C N 1.966 121.385 119.300 0.198 0.000 2.319 283 C HA 0.816 5.276 4.460 -0.000 0.000 0.323 283 C C 1.396 176.456 174.990 0.118 0.000 1.277 283 C CA -0.144 58.961 59.018 0.145 0.000 1.517 283 C CB 0.317 28.151 27.740 0.157 0.000 2.206 283 C HN 1.048 nan 8.230 nan 0.000 0.486 284 A N 3.972 126.849 122.820 0.095 0.000 1.902 284 A HA -0.124 4.196 4.320 -0.000 0.000 0.217 284 A C 2.041 179.654 177.584 0.048 0.000 1.181 284 A CA 1.562 53.641 52.037 0.070 0.000 0.623 284 A CB -0.262 18.771 19.000 0.055 0.000 0.818 284 A HN 0.938 nan 8.150 nan 0.000 0.443 285 Q N 0.424 120.249 119.800 0.042 0.000 2.123 285 Q HA -0.089 4.251 4.340 -0.000 0.000 0.199 285 Q C 2.186 178.205 176.000 0.033 0.000 0.966 285 Q CA 1.820 57.641 55.803 0.030 0.000 0.845 285 Q CB -0.932 27.821 28.738 0.024 0.000 0.907 285 Q HN 0.763 nan 8.270 nan 0.000 0.439 286 S N 0.330 116.058 115.700 0.046 0.000 2.478 286 S HA 0.094 4.564 4.470 -0.000 0.000 0.222 286 S C 0.416 175.038 174.600 0.036 0.000 1.008 286 S CA 0.241 58.465 58.200 0.040 0.000 0.928 286 S CB 0.100 63.331 63.200 0.053 0.000 0.781 286 S HN 0.269 nan 8.310 nan 0.000 0.518 287 K N 0.741 121.172 120.400 0.052 0.000 3.192 287 K HA -0.132 4.188 4.320 -0.000 0.000 0.278 287 K C -1.007 175.618 176.600 0.042 0.000 1.164 287 K CA 0.731 57.053 56.287 0.060 0.000 0.816 287 K CB -2.566 29.962 32.500 0.047 0.000 1.256 287 K HN 0.668 nan 8.250 nan 0.000 0.497 288 N N -0.025 118.684 118.700 0.015 0.000 2.509 288 N HA 0.442 5.182 4.740 -0.000 0.000 0.287 288 N C -1.031 174.400 175.510 -0.132 0.000 1.121 288 N CA -0.721 52.249 53.050 -0.133 0.000 0.977 288 N CB 0.673 38.990 38.487 -0.284 0.000 1.167 288 N HN 0.174 nan 8.380 nan 0.000 0.476 289 Y N 2.080 122.171 120.300 -0.349 0.000 2.331 289 Y HA 0.386 4.936 4.550 -0.000 0.000 0.334 289 Y C -1.516 174.249 175.900 -0.225 0.000 0.960 289 Y CA -0.696 57.313 58.100 -0.153 0.000 1.130 289 Y CB 0.530 38.976 38.460 -0.024 0.000 1.164 289 Y HN 0.472 nan 8.280 nan 0.000 0.458 290 Y N 6.467 126.588 120.300 -0.300 0.000 2.509 290 Y HA 0.672 5.222 4.550 -0.000 0.000 0.341 290 Y C -0.806 175.139 175.900 0.075 0.000 1.038 290 Y CA -1.334 56.725 58.100 -0.068 0.000 1.089 290 Y CB 1.672 40.062 38.460 -0.116 0.000 1.241 290 Y HN 0.513 nan 8.280 nan 0.000 0.468 291 F N -0.466 119.605 119.950 0.202 0.000 2.703 291 F HA 0.779 5.306 4.527 -0.000 0.000 0.308 291 F C -2.111 173.732 175.800 0.072 0.000 1.126 291 F CA -1.574 56.529 58.000 0.171 0.000 0.959 291 F CB 1.573 40.648 39.000 0.127 0.000 1.297 291 F HN 0.445 nan 8.300 nan 0.000 0.441 292 K N 2.755 123.117 120.400 -0.063 0.000 2.477 292 K HA 0.876 5.196 4.320 -0.000 0.000 0.255 292 K C -1.920 174.616 176.600 -0.106 0.000 0.952 292 K CA -1.039 55.099 56.287 -0.248 0.000 0.826 292 K CB 2.943 35.243 32.500 -0.333 0.000 1.331 292 K HN 0.787 nan 8.250 nan 0.000 0.437 293 L N -1.148 119.985 121.223 -0.150 0.000 2.256 293 L HA 0.478 4.818 4.340 -0.000 0.000 0.261 293 L C 1.195 178.034 176.870 -0.051 0.000 1.022 293 L CA -1.093 53.672 54.840 -0.124 0.000 0.828 293 L CB -0.014 41.835 42.059 -0.349 0.000 1.374 293 L HN 0.647 nan 8.230 nan 0.000 0.436 294 Y N 0.541 120.817 120.300 -0.040 0.000 2.030 294 Y HA -0.322 4.228 4.550 -0.000 0.000 0.272 294 Y C 1.760 177.653 175.900 -0.011 0.000 1.185 294 Y CA 2.480 60.595 58.100 0.024 0.000 1.120 294 Y CB -0.066 38.492 38.460 0.163 0.000 0.955 294 Y HN 0.697 nan 8.280 nan 0.000 0.495 295 D N -0.212 120.269 120.400 0.136 0.000 2.336 295 D HA -0.016 4.624 4.640 -0.000 0.000 0.229 295 D C -0.251 176.041 176.300 -0.014 0.000 1.061 295 D CA 0.505 54.548 54.000 0.071 0.000 0.875 295 D CB -0.541 40.357 40.800 0.165 0.000 0.904 295 D HN 0.429 nan 8.370 nan 0.000 0.525 296 N N 0.171 118.832 118.700 -0.065 0.000 2.549 296 N HA 0.001 4.740 4.740 -0.000 0.000 0.290 296 N C 0.561 175.990 175.510 -0.135 0.000 1.122 296 N CA -0.104 52.895 53.050 -0.085 0.000 0.885 296 N CB 1.169 39.616 38.487 -0.067 0.000 1.455 296 N HN -0.216 nan 8.380 nan 0.000 0.521 297 S N 2.438 118.060 115.700 -0.130 0.000 2.603 297 S HA 0.031 4.501 4.470 -0.000 0.000 0.220 297 S C 0.862 175.382 174.600 -0.133 0.000 0.967 297 S CA -0.109 58.002 58.200 -0.148 0.000 0.920 297 S CB 0.024 63.145 63.200 -0.133 0.000 0.773 297 S HN 0.558 nan 8.310 nan 0.000 0.529 298 R N 1.402 121.829 120.500 -0.122 0.000 2.370 298 R HA 0.309 4.649 4.340 -0.000 0.000 0.309 298 R C -0.470 175.731 176.300 -0.164 0.000 1.059 298 R CA -0.244 55.788 56.100 -0.113 0.000 0.981 298 R CB 0.129 30.373 30.300 -0.094 0.000 0.972 298 R HN 0.399 nan 8.270 nan 0.000 0.437 299 I N 2.521 123.027 120.570 -0.107 0.000 2.634 299 I HA -0.016 4.154 4.170 -0.000 0.000 0.284 299 I C 0.386 176.397 176.117 -0.176 0.000 1.124 299 I CA 0.645 61.887 61.300 -0.097 0.000 1.417 299 I CB 1.416 39.451 38.000 0.058 0.000 1.396 299 I HN 0.545 nan 8.210 nan 0.000 0.571 300 S N 3.993 119.480 115.700 -0.355 0.000 2.513 300 S HA 0.791 5.261 4.470 -0.000 0.000 0.299 300 S C -0.586 173.943 174.600 -0.117 0.000 1.087 300 S CA -0.621 57.386 58.200 -0.321 0.000 1.012 300 S CB 1.895 64.730 63.200 -0.609 0.000 1.044 300 S HN 0.695 nan 8.310 nan 0.000 0.485 301 A N 2.365 125.144 122.820 -0.069 0.000 2.355 301 A HA 0.826 5.146 4.320 -0.000 0.000 0.317 301 A C -1.158 176.315 177.584 -0.184 0.000 1.094 301 A CA -0.589 51.359 52.037 -0.148 0.000 0.764 301 A CB 1.097 19.974 19.000 -0.206 0.000 1.230 301 A HN 0.602 nan 8.150 nan 0.000 0.448 302 V N 1.692 121.474 119.914 -0.220 0.000 2.540 302 V HA 0.583 4.703 4.120 -0.000 0.000 0.302 302 V C 0.291 176.254 176.094 -0.218 0.000 1.035 302 V CA -0.452 61.641 62.300 -0.344 0.000 0.873 302 V CB 1.920 33.398 31.823 -0.575 0.000 0.992 302 V HN 0.983 nan 8.190 nan 0.000 0.428 303 S N 4.393 119.989 115.700 -0.173 0.000 2.438 303 S HA 0.347 4.817 4.470 -0.000 0.000 0.293 303 S C 0.633 175.210 174.600 -0.037 0.000 1.141 303 S CA -0.547 57.598 58.200 -0.091 0.000 1.080 303 S CB 1.128 64.290 63.200 -0.063 0.000 0.978 303 S HN 0.677 nan 8.310 nan 0.000 0.479 304 L N 5.906 127.124 121.223 -0.009 0.000 2.027 304 L HA 0.086 4.426 4.340 -0.000 0.000 0.206 304 L C 1.951 178.834 176.870 0.021 0.000 1.074 304 L CA 1.905 56.755 54.840 0.016 0.000 0.745 304 L CB -0.635 41.444 42.059 0.033 0.000 0.898 304 L HN 0.684 nan 8.230 nan 0.000 0.433 305 M N -0.013 119.599 119.600 0.019 0.000 2.435 305 M HA -0.050 4.430 4.480 -0.000 0.000 0.262 305 M C 2.220 178.532 176.300 0.019 0.000 1.065 305 M CA 1.257 56.569 55.300 0.020 0.000 1.076 305 M CB -1.933 30.678 32.600 0.018 0.000 1.403 305 M HN 0.461 nan 8.290 nan 0.000 0.454 306 A N -0.691 122.140 122.820 0.018 0.000 2.119 306 A HA -0.022 4.298 4.320 -0.000 0.000 0.217 306 A C 1.095 178.700 177.584 0.035 0.000 1.153 306 A CA 0.731 52.782 52.037 0.023 0.000 0.692 306 A CB -0.144 18.867 19.000 0.019 0.000 0.799 306 A HN 0.332 nan 8.150 nan 0.000 0.458 307 E N -0.010 120.214 120.200 0.041 0.000 2.254 307 E HA 0.180 4.530 4.350 -0.000 0.000 0.261 307 E C -0.794 175.818 176.600 0.021 0.000 1.051 307 E CA -0.861 55.562 56.400 0.039 0.000 0.902 307 E CB 0.348 30.078 29.700 0.051 0.000 1.168 307 E HN 0.270 nan 8.360 nan 0.000 0.423 308 N N 1.175 119.882 118.700 0.012 0.000 2.401 308 N HA 0.035 4.775 4.740 -0.000 0.000 0.255 308 N C 0.436 175.947 175.510 0.002 0.000 1.110 308 N CA 0.044 53.099 53.050 0.008 0.000 0.949 308 N CB 0.142 38.632 38.487 0.005 0.000 1.110 308 N HN 0.378 nan 8.380 nan 0.000 0.490 309 L N 2.220 123.449 121.223 0.010 0.000 2.622 309 L HA 0.061 4.401 4.340 -0.000 0.000 0.233 309 L C 0.357 177.234 176.870 0.013 0.000 1.156 309 L CA 0.501 55.347 54.840 0.009 0.000 0.866 309 L CB -0.375 41.703 42.059 0.031 0.000 0.980 309 L HN 0.551 nan 8.230 nan 0.000 0.448 310 N N -1.182 117.525 118.700 0.012 0.000 2.214 310 N HA 0.046 4.786 4.740 -0.000 0.000 0.214 310 N C 0.089 175.607 175.510 0.012 0.000 1.132 310 N CA -0.204 52.855 53.050 0.014 0.000 0.856 310 N CB 0.572 39.066 38.487 0.013 0.000 1.020 310 N HN 0.085 nan 8.380 nan 0.000 0.509 311 S N 0.740 116.444 115.700 0.005 0.000 2.566 311 S HA -0.044 4.426 4.470 -0.000 0.000 0.280 311 S C 1.244 175.863 174.600 0.032 0.000 1.343 311 S CA -0.121 58.082 58.200 0.005 0.000 1.036 311 S CB 0.862 64.054 63.200 -0.014 0.000 0.866 311 S HN 0.270 nan 8.310 nan 0.000 0.526 312 Q N 0.520 120.340 119.800 0.032 0.000 2.212 312 Q HA 0.030 4.370 4.340 -0.000 0.000 0.199 312 Q C -0.221 175.862 176.000 0.138 0.000 0.950 312 Q CA 0.832 56.668 55.803 0.055 0.000 0.863 312 Q CB 0.029 28.776 28.738 0.014 0.000 0.944 312 Q HN 0.647 nan 8.270 nan 0.000 0.465 313 D N 0.359 120.811 120.400 0.087 0.000 2.326 313 D HA 0.258 4.898 4.640 -0.000 0.000 0.251 313 D C -0.331 175.946 176.300 -0.038 0.000 1.023 313 D CA -0.653 53.403 54.000 0.094 0.000 0.966 313 D CB 1.481 42.293 40.800 0.020 0.000 1.156 313 D HN -0.110 nan 8.370 nan 0.000 0.494 314 L N 1.043 122.184 121.223 -0.136 0.000 2.416 314 L HA 0.194 4.534 4.340 -0.000 0.000 0.272 314 L C 0.029 176.758 176.870 -0.236 0.000 1.161 314 L CA 0.245 54.897 54.840 -0.313 0.000 0.845 314 L CB 0.189 42.033 42.059 -0.358 0.000 1.119 314 L HN 0.232 nan 8.230 nan 0.000 0.464 315 I N 2.846 123.263 120.570 -0.256 0.000 2.328 315 I HA 0.298 4.468 4.170 -0.000 0.000 0.287 315 I C 0.259 176.128 176.117 -0.414 0.000 1.012 315 I CA -0.310 60.812 61.300 -0.296 0.000 1.195 315 I CB 1.223 39.095 38.000 -0.214 0.000 1.350 315 I HN 0.648 nan 8.210 nan 0.000 0.464 316 T N 2.725 116.969 114.554 -0.517 0.000 2.888 316 T HA 0.711 5.061 4.350 -0.000 0.000 0.284 316 T C -0.718 173.532 174.700 -0.749 0.000 1.017 316 T CA -0.583 61.230 62.100 -0.478 0.000 1.022 316 T CB 1.249 69.950 68.868 -0.278 0.000 1.013 316 T HN 0.163 nan 8.240 nan 0.000 0.465 317 F N 0.735 120.645 119.950 -0.067 0.000 2.499 317 F HA 0.549 5.076 4.527 -0.000 0.000 0.333 317 F C 0.359 176.174 175.800 0.024 0.000 1.138 317 F CA -1.081 56.922 58.000 0.005 0.000 0.945 317 F CB 1.799 40.833 39.000 0.055 0.000 1.181 317 F HN 0.526 nan 8.300 nan 0.000 0.435 318 E N 1.739 122.053 120.200 0.191 0.000 2.374 318 E HA 0.171 4.521 4.350 -0.000 0.000 0.260 318 E C -1.113 175.722 176.600 0.392 0.000 1.101 318 E CA -0.182 56.321 56.400 0.171 0.000 0.907 318 E CB 0.572 30.339 29.700 0.111 0.000 1.014 318 E HN 0.319 nan 8.360 nan 0.000 0.427 319 W N 1.548 122.920 121.300 0.120 0.000 2.272 319 W HA 0.179 4.839 4.660 -0.000 0.000 0.318 319 W C -0.054 176.573 176.519 0.180 0.000 1.255 319 W CA -0.475 56.990 57.345 0.200 0.000 1.200 319 W CB 0.379 29.934 29.460 0.157 0.000 1.170 319 W HN 0.323 nan 8.180 nan 0.000 0.549 320 D N 2.409 123.039 120.400 0.384 0.000 2.473 320 D HA 0.151 4.791 4.640 -0.000 0.000 0.226 320 D C 0.905 177.314 176.300 0.182 0.000 1.089 320 D CA -0.421 53.717 54.000 0.230 0.000 0.883 320 D CB 0.445 41.337 40.800 0.154 0.000 1.029 320 D HN 0.201 nan 8.370 nan 0.000 0.517 321 R N 1.869 122.495 120.500 0.211 0.000 2.328 321 R HA 0.076 4.416 4.340 -0.000 0.000 0.200 321 R C 0.338 176.708 176.300 0.117 0.000 0.983 321 R CA 0.322 56.531 56.100 0.182 0.000 1.062 321 R CB 0.112 30.556 30.300 0.240 0.000 0.956 321 R HN 0.109 nan 8.270 nan 0.000 0.479 322 K N 0.435 120.888 120.400 0.089 0.000 2.118 322 K HA 0.109 4.429 4.320 -0.000 0.000 0.267 322 K C -0.547 176.071 176.600 0.030 0.000 0.991 322 K CA -0.728 55.594 56.287 0.059 0.000 0.916 322 K CB 1.571 34.103 32.500 0.053 0.000 1.041 322 K HN -0.137 nan 8.250 nan 0.000 0.455 323 Q N 2.001 121.810 119.800 0.016 0.000 2.286 323 Q HA -0.037 4.303 4.340 -0.000 0.000 0.265 323 Q C -0.624 175.370 176.000 -0.010 0.000 1.080 323 Q CA 0.436 56.233 55.803 -0.009 0.000 0.906 323 Q CB 0.207 28.937 28.738 -0.013 0.000 1.227 323 Q HN 0.238 nan 8.270 nan 0.000 0.409 324 D N 5.292 125.680 120.400 -0.021 0.000 2.600 324 D HA 0.050 4.690 4.640 -0.000 0.000 0.226 324 D C -0.357 175.931 176.300 -0.020 0.000 1.119 324 D CA -0.210 53.780 54.000 -0.017 0.000 1.051 324 D CB -0.234 40.551 40.800 -0.026 0.000 1.106 324 D HN 0.452 nan 8.370 nan 0.000 0.491 325 I N 1.692 122.253 120.570 -0.014 0.000 2.556 325 I HA 0.052 4.221 4.170 -0.000 0.000 0.284 325 I C 1.008 177.119 176.117 -0.010 0.000 1.114 325 I CA -0.071 61.221 61.300 -0.014 0.000 1.418 325 I CB 0.282 38.276 38.000 -0.010 0.000 1.394 325 I HN 0.082 nan 8.210 nan 0.000 0.552 326 K N 7.132 127.525 120.400 -0.011 0.000 2.248 326 K HA 0.218 4.538 4.320 -0.000 0.000 0.281 326 K C -0.395 176.201 176.600 -0.006 0.000 1.054 326 K CA -0.532 55.750 56.287 -0.008 0.000 0.903 326 K CB 0.763 33.257 32.500 -0.010 0.000 1.077 326 K HN 0.552 nan 8.250 nan 0.000 0.474 327 Q N 4.736 124.534 119.800 -0.003 0.000 2.294 327 Q HA 0.094 4.434 4.340 -0.000 0.000 0.257 327 Q C 0.459 176.457 176.000 -0.002 0.000 0.955 327 Q CA -0.384 55.418 55.803 -0.002 0.000 0.936 327 Q CB 1.163 29.901 28.738 -0.000 0.000 1.188 327 Q HN 0.508 nan 8.270 nan 0.000 0.420 328 L N 1.950 123.172 121.223 -0.003 0.000 2.209 328 L HA -0.052 4.288 4.340 -0.000 0.000 0.207 328 L C 0.654 177.523 176.870 -0.002 0.000 1.094 328 L CA 1.369 56.207 54.840 -0.003 0.000 0.790 328 L CB -0.428 41.629 42.059 -0.004 0.000 0.932 328 L HN 0.731 nan 8.230 nan 0.000 0.447 329 N N -2.205 116.494 118.700 -0.001 0.000 3.102 329 N HA 0.120 4.860 4.740 -0.000 0.000 0.299 329 N C -0.507 175.003 175.510 -0.000 0.000 1.482 329 N CA -0.789 52.261 53.050 -0.001 0.000 0.785 329 N CB 0.401 38.887 38.487 -0.001 0.000 1.680 329 N HN -0.142 nan 8.380 nan 0.000 0.594 330 Q N 0.649 120.449 119.800 0.001 0.000 2.513 330 Q HA 0.301 4.641 4.340 -0.000 0.000 0.227 330 Q C -0.534 175.467 176.000 0.001 0.000 1.257 330 Q CA -0.300 55.503 55.803 0.001 0.000 0.915 330 Q CB -0.358 28.381 28.738 0.002 0.000 1.507 330 Q HN 0.419 nan 8.270 nan 0.000 0.543 331 V N 2.482 122.397 119.914 0.001 0.000 3.319 331 V HA -0.003 4.117 4.120 -0.000 0.000 0.303 331 V C 0.859 176.954 176.094 0.002 0.000 1.094 331 V CA -0.260 62.041 62.300 0.001 0.000 1.106 331 V CB 1.024 32.847 31.823 -0.000 0.000 1.099 331 V HN 0.684 nan 8.190 nan 0.000 0.476 332 N N 0.216 118.917 118.700 0.002 0.000 2.320 332 N HA 0.195 4.935 4.740 -0.000 0.000 0.237 332 N C -0.078 175.434 175.510 0.004 0.000 1.129 332 N CA -0.067 52.985 53.050 0.003 0.000 0.854 332 N CB -0.184 38.304 38.487 0.003 0.000 1.083 332 N HN 0.530 nan 8.380 nan 0.000 0.504 333 V N 0.471 120.388 119.914 0.004 0.000 5.720 333 V HA -0.298 3.822 4.120 -0.000 0.000 0.167 333 V C 0.130 176.228 176.094 0.007 0.000 0.719 333 V CA 0.976 63.280 62.300 0.006 0.000 0.518 333 V CB -1.383 30.444 31.823 0.008 0.000 0.203 333 V HN 0.413 nan 8.190 nan 0.000 0.402 334 M N 0.000 119.603 119.600 0.005 0.000 2.572 334 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 334 M CA 0.000 55.304 55.300 0.006 0.000 0.988 334 M CB 0.000 32.603 32.600 0.006 0.000 1.302 334 M HN 0.000 nan 8.290 nan 0.000 0.411