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_F 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 0.000 175.016 174.990 0.044 0.000 1.270 1 C CA 0.000 59.022 59.018 0.007 0.000 1.963 1 C CB 0.000 27.738 27.740 -0.002 0.000 2.134 2 S N 0.534 116.239 115.700 0.008 0.000 2.599 2 S HA 0.999 5.469 4.470 0.000 0.000 0.287 2 S C -0.702 173.875 174.600 -0.038 0.000 1.105 2 S CA -0.341 57.859 58.200 0.000 0.000 0.899 2 S CB 1.971 65.170 63.200 -0.002 0.000 1.100 2 S HN 1.653 nan 8.310 nan 0.000 0.482 3 S N 0.971 116.632 115.700 -0.066 0.000 2.558 3 S HA 0.758 5.228 4.470 0.000 0.000 0.277 3 S C -1.450 173.079 174.600 -0.120 0.000 1.143 3 S CA -0.984 57.144 58.200 -0.120 0.000 0.865 3 S CB 0.569 63.813 63.200 0.073 0.000 1.102 3 S HN 1.203 nan 8.310 nan 0.000 0.454 4 L N -0.424 120.664 121.223 -0.225 0.000 2.671 4 L HA 0.993 5.333 4.340 0.000 0.000 0.259 4 L C -0.984 175.838 176.870 -0.080 0.000 1.021 4 L CA -0.782 53.995 54.840 -0.106 0.000 0.871 4 L CB 1.676 43.659 42.059 -0.126 0.000 1.472 4 L HN 1.005 nan 8.230 nan 0.000 0.410 5 S N 1.693 117.420 115.700 0.046 0.000 2.542 5 S HA 0.899 5.369 4.470 0.000 0.000 0.293 5 S C -0.537 174.074 174.600 0.019 0.000 1.089 5 S CA -0.651 57.604 58.200 0.090 0.000 0.961 5 S CB 2.069 65.402 63.200 0.222 0.000 1.062 5 S HN 1.107 nan 8.310 nan 0.000 0.483 6 I N -1.038 119.534 120.570 0.003 0.000 3.206 6 I HA 0.827 4.997 4.170 0.000 0.000 0.313 6 I C -1.007 175.108 176.117 -0.004 0.000 1.103 6 I CA -1.373 59.918 61.300 -0.014 0.000 0.985 6 I CB 1.846 39.824 38.000 -0.036 0.000 1.240 6 I HN 0.848 nan 8.210 nan 0.000 0.464 7 R N 1.734 122.228 120.500 -0.011 0.000 2.480 7 R HA 0.576 4.916 4.340 0.000 0.000 0.306 7 R C -0.226 176.065 176.300 -0.015 0.000 0.958 7 R CA -0.058 56.038 56.100 -0.007 0.000 0.861 7 R CB 1.154 31.451 30.300 -0.004 0.000 1.171 7 R HN 1.031 nan 8.270 nan 0.000 0.445 8 T N -0.434 114.111 114.554 -0.016 0.000 2.771 8 T HA 0.134 4.484 4.350 0.000 0.000 0.290 8 T C 1.060 175.752 174.700 -0.014 0.000 1.005 8 T CA 0.158 62.245 62.100 -0.021 0.000 0.944 8 T CB 0.840 69.693 68.868 -0.025 0.000 1.147 8 T HN 0.649 nan 8.240 nan 0.000 0.534 9 T N -2.765 111.781 114.554 -0.014 0.000 3.100 9 T HA 0.098 4.448 4.350 0.000 0.000 0.253 9 T C 1.105 175.801 174.700 -0.007 0.000 1.118 9 T CA 0.275 62.369 62.100 -0.009 0.000 1.058 9 T CB -0.292 68.570 68.868 -0.009 0.000 0.953 9 T HN 0.546 nan 8.240 nan 0.000 0.515 10 D N 1.566 121.961 120.400 -0.008 0.000 2.363 10 D HA 0.037 4.677 4.640 0.000 0.000 0.220 10 D C 0.118 176.417 176.300 -0.002 0.000 0.994 10 D CA 0.244 54.241 54.000 -0.005 0.000 0.890 10 D CB -0.208 40.587 40.800 -0.007 0.000 0.906 10 D HN 0.262 nan 8.370 nan 0.000 0.530 11 D N -0.151 120.248 120.400 -0.002 0.000 2.873 11 D HA -0.169 4.471 4.640 0.000 0.000 0.228 11 D C -0.195 176.107 176.300 0.004 0.000 1.122 11 D CA 0.599 54.599 54.000 0.001 0.000 0.758 11 D CB -1.249 39.551 40.800 0.001 0.000 1.094 11 D HN 0.343 nan 8.370 nan 0.000 0.434 12 K N 0.096 120.498 120.400 0.002 0.000 2.164 12 K HA 0.567 4.887 4.320 0.000 0.000 0.258 12 K C -0.237 176.369 176.600 0.010 0.000 0.951 12 K CA -0.416 55.876 56.287 0.008 0.000 0.844 12 K CB 1.666 34.170 32.500 0.006 0.000 1.099 12 K HN -0.155 nan 8.250 nan 0.000 0.435 13 S N 2.305 118.019 115.700 0.023 0.000 2.451 13 S HA 0.541 5.011 4.470 0.000 0.000 0.301 13 S C -1.055 173.575 174.600 0.051 0.000 1.116 13 S CA -0.711 57.510 58.200 0.034 0.000 1.093 13 S CB 0.599 63.822 63.200 0.040 0.000 1.017 13 S HN 0.295 nan 8.310 nan 0.000 0.482 14 L N 2.982 124.235 121.223 0.049 0.000 2.370 14 L HA 0.695 5.035 4.340 0.000 0.000 0.266 14 L C -0.901 176.044 176.870 0.126 0.000 1.002 14 L CA -0.512 54.364 54.840 0.060 0.000 0.818 14 L CB 1.597 43.638 42.059 -0.030 0.000 1.325 14 L HN 0.672 nan 8.230 nan 0.000 0.418 15 F N 1.899 121.848 119.950 -0.003 0.000 2.563 15 F HA 0.901 5.428 4.527 0.000 0.000 0.316 15 F C -0.693 175.111 175.800 0.008 0.000 1.076 15 F CA -0.481 57.521 58.000 0.004 0.000 0.921 15 F CB 1.703 40.718 39.000 0.026 0.000 1.209 15 F HN 0.536 nan 8.300 nan 0.000 0.462 16 A N 4.527 126.668 122.820 -1.131 0.000 2.556 16 A HA 0.958 5.278 4.320 0.000 0.000 0.294 16 A C -1.503 175.532 177.584 -0.915 0.000 1.091 16 A CA -0.924 50.673 52.037 -0.733 0.000 0.704 16 A CB 1.941 20.774 19.000 -0.278 0.000 1.300 16 A HN 1.012 nan 8.150 nan 0.000 0.406 17 R N -0.945 119.337 120.500 -0.364 0.000 2.663 17 R HA 0.730 5.070 4.340 0.000 0.000 0.267 17 R C -0.821 175.423 176.300 -0.093 0.000 1.038 17 R CA 0.047 56.036 56.100 -0.185 0.000 0.886 17 R CB 0.560 30.844 30.300 -0.025 0.000 1.249 17 R HN 0.842 nan 8.270 nan 0.000 0.463 18 T N -0.883 113.597 114.554 -0.123 0.000 2.925 18 T HA 0.617 4.968 4.350 0.000 0.000 0.285 18 T C -0.190 174.338 174.700 -0.288 0.000 1.021 18 T CA -0.919 61.062 62.100 -0.198 0.000 1.042 18 T CB 1.328 70.118 68.868 -0.131 0.000 1.037 18 T HN 0.677 nan 8.240 nan 0.000 0.481 19 M N 2.939 122.248 119.600 -0.484 0.000 2.043 19 M HA 0.388 4.868 4.480 0.000 0.000 0.322 19 M C -1.798 174.317 176.300 -0.307 0.000 0.962 19 M CA -0.392 54.619 55.300 -0.482 0.000 0.927 19 M CB 0.614 32.685 32.600 -0.881 0.000 1.466 19 M HN 0.463 nan 8.290 nan 0.000 0.412 20 D N 5.720 126.002 120.400 -0.196 0.000 2.427 20 D HA 0.379 5.019 4.640 0.000 0.000 0.226 20 D C -1.319 174.939 176.300 -0.070 0.000 1.076 20 D CA 0.243 54.143 54.000 -0.166 0.000 0.849 20 D CB 0.750 41.479 40.800 -0.119 0.000 1.052 20 D HN 0.421 nan 8.370 nan 0.000 0.515 21 F N 0.341 120.054 119.950 -0.395 0.000 2.675 21 F HA 0.258 4.785 4.527 0.000 0.000 0.324 21 F C 1.481 177.088 175.800 -0.322 0.000 1.106 21 F CA -0.959 56.836 58.000 -0.340 0.000 0.970 21 F CB 1.689 40.512 39.000 -0.295 0.000 1.385 21 F HN 0.091 nan 8.300 nan 0.000 0.489 22 T N -0.348 113.792 114.554 -0.690 0.000 3.081 22 T HA 0.239 4.589 4.350 0.000 0.000 0.250 22 T C 0.301 174.884 174.700 -0.195 0.000 1.100 22 T CA 0.209 62.064 62.100 -0.408 0.000 1.038 22 T CB -0.038 68.529 68.868 -0.502 0.000 0.962 22 T HN 0.489 nan 8.240 nan 0.000 0.516 23 M N 0.739 120.264 119.600 -0.125 0.000 2.520 23 M HA 0.477 4.957 4.480 0.000 0.000 0.283 23 M C -2.331 174.098 176.300 0.216 0.000 1.237 23 M CA -0.372 54.983 55.300 0.092 0.000 0.885 23 M CB 2.593 35.237 32.600 0.074 0.000 1.727 23 M HN -0.063 nan 8.290 nan 0.000 0.468 24 E N 4.036 124.347 120.200 0.185 0.000 2.173 24 E HA 0.418 4.768 4.350 0.000 0.000 0.249 24 E C -2.331 174.328 176.600 0.099 0.000 0.923 24 E CA -1.691 54.820 56.400 0.186 0.000 0.754 24 E CB 0.868 30.725 29.700 0.263 0.000 1.177 24 E HN 0.447 nan 8.360 nan 0.000 0.430 25 P HA 0.037 nan 4.420 nan 0.000 0.271 25 P C -0.660 176.611 177.300 -0.049 0.000 1.218 25 P CA -0.422 62.696 63.100 0.029 0.000 0.780 25 P CB 0.644 32.368 31.700 0.039 0.000 0.901 26 D N 0.947 121.295 120.400 -0.087 0.000 2.451 26 D HA 0.169 4.809 4.640 0.000 0.000 0.254 26 D C -0.007 176.152 176.300 -0.235 0.000 1.204 26 D CA 0.524 54.404 54.000 -0.201 0.000 0.896 26 D CB -0.278 40.422 40.800 -0.166 0.000 1.136 26 D HN 0.167 nan 8.370 nan 0.000 0.499 27 S N 1.988 117.404 115.700 -0.474 0.000 2.568 27 S HA 0.772 5.242 4.470 0.000 0.000 0.293 27 S C -0.098 174.019 174.600 -0.805 0.000 1.089 27 S CA -1.105 56.823 58.200 -0.453 0.000 0.945 27 S CB 2.784 65.909 63.200 -0.125 0.000 1.077 27 S HN 0.562 nan 8.310 nan 0.000 0.485 28 K N -0.828 119.270 120.400 -0.504 0.000 2.617 28 K HA 0.533 4.853 4.320 0.000 0.000 0.293 28 K C -1.347 175.107 176.600 -0.243 0.000 1.034 28 K CA -0.850 55.208 56.287 -0.383 0.000 0.884 28 K CB 1.061 33.395 32.500 -0.277 0.000 1.541 28 K HN 0.533 nan 8.250 nan 0.000 0.409 29 V N 1.029 120.856 119.914 -0.146 0.000 2.498 29 V HA 0.545 4.666 4.120 0.000 0.000 0.279 29 V C -0.498 175.542 176.094 -0.091 0.000 1.048 29 V CA -0.481 61.692 62.300 -0.212 0.000 0.967 29 V CB 0.075 31.727 31.823 -0.284 0.000 0.988 29 V HN 0.633 nan 8.190 nan 0.000 0.473 30 I N 6.801 127.251 120.570 -0.201 0.000 2.433 30 I HA 0.488 4.658 4.170 0.000 0.000 0.292 30 I C -0.279 175.712 176.117 -0.211 0.000 1.001 30 I CA -0.579 60.600 61.300 -0.202 0.000 1.119 30 I CB 1.970 39.816 38.000 -0.256 0.000 1.289 30 I HN 0.479 nan 8.210 nan 0.000 0.438 31 I N 6.315 126.762 120.570 -0.204 0.000 2.339 31 I HA 0.318 4.488 4.170 0.000 0.000 0.290 31 I C -0.524 175.331 176.117 -0.436 0.000 0.994 31 I CA -0.766 60.390 61.300 -0.240 0.000 1.191 31 I CB 1.814 39.761 38.000 -0.088 0.000 1.343 31 I HN 0.200 nan 8.210 nan 0.000 0.458 32 V N 8.867 128.361 119.914 -0.699 0.000 2.347 32 V HA 0.311 4.432 4.120 0.000 0.000 0.280 32 V C -2.054 173.707 176.094 -0.556 0.000 1.021 32 V CA -1.653 60.138 62.300 -0.849 0.000 0.847 32 V CB 1.345 32.362 31.823 -1.344 0.000 0.990 32 V HN 0.577 nan 8.190 nan 0.000 0.444 33 P HA 0.302 nan 4.420 nan 0.000 0.277 33 P C -0.361 176.936 177.300 -0.006 0.000 1.240 33 P CA -0.696 62.341 63.100 -0.106 0.000 0.798 33 P CB 0.826 32.501 31.700 -0.042 0.000 0.979 34 R N 1.658 122.178 120.500 0.034 0.000 2.678 34 R HA -0.062 4.278 4.340 0.000 0.000 0.264 34 R C 0.537 176.871 176.300 0.057 0.000 0.995 34 R CA 0.488 56.623 56.100 0.058 0.000 1.098 34 R CB -0.902 29.427 30.300 0.047 0.000 0.949 34 R HN 0.570 nan 8.270 nan 0.000 0.422 35 N N -0.277 118.449 118.700 0.044 0.000 2.725 35 N HA -0.296 4.444 4.740 0.000 0.000 0.249 35 N C -0.082 175.450 175.510 0.036 0.000 1.103 35 N CA 0.776 53.838 53.050 0.020 0.000 0.707 35 N CB -1.174 37.307 38.487 -0.009 0.000 1.043 35 N HN 0.660 nan 8.380 nan 0.000 0.553 36 Y N 1.039 121.314 120.300 -0.042 0.000 2.314 36 Y HA 0.155 4.705 4.550 0.000 0.000 0.294 36 Y C 1.482 177.354 175.900 -0.047 0.000 1.119 36 Y CA 1.711 59.779 58.100 -0.054 0.000 1.179 36 Y CB 0.222 38.635 38.460 -0.079 0.000 1.025 36 Y HN 0.317 nan 8.280 nan 0.000 0.541 37 G N 1.484 110.319 108.800 0.057 0.000 2.879 37 G HA2 -0.086 3.874 3.960 0.000 0.000 0.686 37 G HA3 -0.086 3.874 3.960 0.000 0.000 0.686 37 G C -1.349 173.576 174.900 0.041 0.000 1.115 37 G CA -0.313 44.778 45.100 -0.015 0.000 0.770 37 G HN 0.209 nan 8.290 nan 0.000 0.601 38 I N 2.639 123.202 120.570 -0.011 0.000 2.498 38 I HA 0.476 4.646 4.170 0.000 0.000 0.290 38 I C 0.856 176.830 176.117 -0.237 0.000 1.032 38 I CA -1.172 60.071 61.300 -0.095 0.000 1.073 38 I CB 1.728 39.685 38.000 -0.072 0.000 1.251 38 I HN 0.558 nan 8.210 nan 0.000 0.426 39 R N 3.060 123.321 120.500 -0.398 0.000 2.827 39 R HA 0.131 4.471 4.340 0.000 0.000 0.269 39 R C 0.519 176.501 176.300 -0.529 0.000 1.048 39 R CA -0.365 55.481 56.100 -0.423 0.000 1.173 39 R CB 1.022 31.081 30.300 -0.401 0.000 1.070 39 R HN 0.436 nan 8.270 nan 0.000 0.498 40 L N 0.720 121.790 121.223 -0.255 0.000 2.445 40 L HA 0.252 4.592 4.340 0.000 0.000 0.207 40 L C -0.154 176.726 176.870 0.016 0.000 1.053 40 L CA 1.081 55.838 54.840 -0.138 0.000 0.841 40 L CB 0.109 42.143 42.059 -0.042 0.000 1.074 40 L HN 0.270 nan 8.230 nan 0.000 0.479 41 L N -0.890 120.359 121.223 0.042 0.000 2.370 41 L HA 0.348 4.688 4.340 0.000 0.000 0.266 41 L C 0.890 177.857 176.870 0.161 0.000 1.002 41 L CA -0.102 54.810 54.840 0.121 0.000 0.818 41 L CB 1.620 43.722 42.059 0.072 0.000 1.325 41 L HN 0.005 nan 8.230 nan 0.000 0.418 42 E N 0.750 121.069 120.200 0.198 0.000 2.299 42 E HA -0.002 4.348 4.350 0.000 0.000 0.193 42 E C 0.761 177.413 176.600 0.088 0.000 0.998 42 E CA 1.232 57.736 56.400 0.174 0.000 0.851 42 E CB 0.317 30.097 29.700 0.135 0.000 0.795 42 E HN 0.450 nan 8.360 nan 0.000 0.492 43 K N -0.047 120.392 120.400 0.066 0.000 2.372 43 K HA 0.219 4.539 4.320 0.000 0.000 0.200 43 K C -0.337 176.285 176.600 0.036 0.000 1.022 43 K CA 0.049 56.363 56.287 0.045 0.000 1.125 43 K CB 0.695 33.219 32.500 0.039 0.000 0.855 43 K HN 0.004 nan 8.250 nan 0.000 0.524 44 E N 0.312 120.534 120.200 0.037 0.000 2.317 44 E HA 0.095 4.446 4.350 0.000 0.000 0.270 44 E C -0.655 175.953 176.600 0.012 0.000 0.885 44 E CA -0.430 55.984 56.400 0.023 0.000 0.760 44 E CB 1.469 31.185 29.700 0.026 0.000 1.227 44 E HN 0.134 nan 8.360 nan 0.000 0.434 45 N N 0.060 118.761 118.700 0.002 0.000 2.270 45 N HA 0.033 4.773 4.740 0.000 0.000 0.198 45 N C 0.019 175.515 175.510 -0.023 0.000 1.117 45 N CA -0.145 52.898 53.050 -0.012 0.000 0.845 45 N CB 0.221 38.701 38.487 -0.012 0.000 0.980 45 N HN 0.021 nan 8.380 nan 0.000 0.486 46 V N 1.143 121.047 119.914 -0.018 0.000 2.557 46 V HA 0.022 4.142 4.120 0.000 0.000 0.301 46 V C 0.216 176.283 176.094 -0.046 0.000 1.026 46 V CA -0.161 62.126 62.300 -0.022 0.000 1.137 46 V CB 0.792 32.613 31.823 -0.003 0.000 0.917 46 V HN 0.060 nan 8.190 nan 0.000 0.484 47 V N 6.726 126.608 119.914 -0.052 0.000 2.409 47 V HA 0.412 4.532 4.120 0.000 0.000 0.291 47 V C -0.041 176.020 176.094 -0.054 0.000 1.020 47 V CA -0.633 61.623 62.300 -0.073 0.000 0.848 47 V CB 1.724 33.496 31.823 -0.085 0.000 0.990 47 V HN 0.586 nan 8.190 nan 0.000 0.430 48 I N 4.707 125.245 120.570 -0.054 0.000 2.395 48 I HA 0.250 4.420 4.170 0.000 0.000 0.289 48 I C 0.582 176.681 176.117 -0.030 0.000 1.023 48 I CA -0.097 61.187 61.300 -0.026 0.000 1.350 48 I CB 0.973 38.972 38.000 -0.001 0.000 1.409 48 I HN 0.604 nan 8.210 nan 0.000 0.507 49 N N 7.024 125.706 118.700 -0.029 0.000 2.458 49 N HA 0.025 4.765 4.740 0.000 0.000 0.270 49 N C -0.515 174.983 175.510 -0.020 0.000 1.102 49 N CA -0.322 52.711 53.050 -0.028 0.000 0.967 49 N CB 0.794 39.256 38.487 -0.041 0.000 1.078 49 N HN 0.586 nan 8.380 nan 0.000 0.471 50 N N 2.620 121.330 118.700 0.017 0.000 2.422 50 N HA 0.043 4.783 4.740 0.000 0.000 0.264 50 N C 0.325 175.809 175.510 -0.042 0.000 1.063 50 N CA -0.362 52.704 53.050 0.028 0.000 0.959 50 N CB 1.228 39.815 38.487 0.167 0.000 1.087 50 N HN 0.307 nan 8.380 nan 0.000 0.483 51 S N 1.899 117.478 115.700 -0.202 0.000 2.368 51 S HA -0.088 4.383 4.470 0.000 0.000 0.225 51 S C -0.012 174.341 174.600 -0.411 0.000 1.030 51 S CA 1.064 59.007 58.200 -0.429 0.000 0.999 51 S CB -0.398 62.296 63.200 -0.842 0.000 0.844 51 S HN 0.663 nan 8.310 nan 0.000 0.459 52 Y N 0.388 120.752 120.300 0.106 0.000 2.487 52 Y HA 0.702 5.252 4.550 0.000 0.000 0.337 52 Y C 0.295 176.324 175.900 0.215 0.000 1.076 52 Y CA -1.923 56.257 58.100 0.133 0.000 1.115 52 Y CB 0.568 39.099 38.460 0.118 0.000 1.235 52 Y HN 0.049 nan 8.280 nan 0.000 0.468 53 A N 2.774 125.790 122.820 0.326 0.000 2.316 53 A HA 0.763 5.083 4.320 0.000 0.000 0.284 53 A C -1.034 176.713 177.584 0.272 0.000 1.115 53 A CA -0.222 51.912 52.037 0.162 0.000 0.812 53 A CB -0.310 18.734 19.000 0.073 0.000 1.064 53 A HN 0.676 nan 8.150 nan 0.000 0.489 54 F N -0.134 119.838 119.950 0.037 0.000 2.668 54 F HA 0.708 5.236 4.527 0.000 0.000 0.309 54 F C -1.071 174.719 175.800 -0.016 0.000 1.117 54 F CA -1.286 56.729 58.000 0.026 0.000 0.951 54 F CB 1.262 40.288 39.000 0.044 0.000 1.323 54 F HN 0.569 nan 8.300 nan 0.000 0.451 55 V N 1.211 121.226 119.914 0.168 0.000 2.735 55 V HA 1.029 5.150 4.120 0.000 0.000 0.310 55 V C -0.474 175.582 176.094 -0.063 0.000 1.061 55 V CA 0.316 62.607 62.300 -0.016 0.000 0.913 55 V CB 1.401 33.209 31.823 -0.025 0.000 1.005 55 V HN 1.707 nan 8.190 nan 0.000 0.428 56 G N 4.516 113.106 108.800 -0.350 0.000 2.427 56 G HA2 0.465 4.425 3.960 0.000 0.000 0.306 56 G HA3 0.465 4.425 3.960 0.000 0.000 0.306 56 G C -1.758 172.753 174.900 -0.648 0.000 1.280 56 G CA -0.707 44.028 45.100 -0.608 0.000 0.837 56 G HN 0.903 nan 8.290 nan 0.000 0.482 57 M N 0.387 119.786 119.600 -0.335 0.000 2.318 57 M HA 0.746 5.226 4.480 0.000 0.000 0.347 57 M C 0.402 176.396 176.300 -0.511 0.000 1.175 57 M CA 0.759 55.885 55.300 -0.291 0.000 1.075 57 M CB 1.495 34.030 32.600 -0.109 0.000 1.614 57 M HN 1.475 nan 8.290 nan 0.000 0.456 58 G N 0.616 108.935 108.800 -0.801 0.000 2.428 58 G HA2 0.475 4.435 3.960 0.000 0.000 0.304 58 G HA3 0.475 4.435 3.960 0.000 0.000 0.304 58 G C -2.031 172.413 174.900 -0.760 0.000 1.303 58 G CA -0.476 43.827 45.100 -1.328 0.000 0.825 58 G HN 0.748 nan 8.290 nan 0.000 0.484 59 S N -1.644 113.783 115.700 -0.455 0.000 2.568 59 S HA 0.668 5.138 4.470 0.000 0.000 0.302 59 S C 0.772 175.297 174.600 -0.125 0.000 1.082 59 S CA 0.584 58.678 58.200 -0.177 0.000 1.009 59 S CB 1.656 64.850 63.200 -0.010 0.000 1.069 59 S HN 1.614 nan 8.310 nan 0.000 0.500 60 T N -0.105 114.387 114.554 -0.104 0.000 3.215 60 T HA 0.331 4.681 4.350 0.000 0.000 0.271 60 T C -0.098 174.581 174.700 -0.035 0.000 1.012 60 T CA -0.320 61.739 62.100 -0.069 0.000 0.899 60 T CB -0.083 68.730 68.868 -0.092 0.000 1.089 60 T HN 0.457 nan 8.240 nan 0.000 0.552 61 D N 1.785 122.167 120.400 -0.031 0.000 2.347 61 D HA 0.240 4.881 4.640 0.000 0.000 0.213 61 D C 1.052 177.352 176.300 -0.000 0.000 0.985 61 D CA 0.261 54.250 54.000 -0.019 0.000 0.879 61 D CB 0.319 41.105 40.800 -0.023 0.000 0.919 61 D HN 0.748 nan 8.370 nan 0.000 0.526 62 I N -4.005 116.576 120.570 0.019 0.000 3.436 62 I HA 0.333 4.503 4.170 0.000 0.000 0.300 62 I C 1.392 177.569 176.117 0.100 0.000 1.131 62 I CA -0.849 60.480 61.300 0.048 0.000 1.001 62 I CB 0.928 38.944 38.000 0.026 0.000 1.305 62 I HN -0.402 nan 8.210 nan 0.000 0.494 63 T N 0.826 115.459 114.554 0.131 0.000 2.565 63 T HA -0.130 4.220 4.350 0.000 0.000 0.265 63 T C 0.906 175.690 174.700 0.140 0.000 1.082 63 T CA 1.858 64.030 62.100 0.119 0.000 1.173 63 T CB -0.444 68.490 68.868 0.110 0.000 0.864 63 T HN 0.657 nan 8.240 nan 0.000 0.425 64 S N 1.599 117.427 115.700 0.213 0.000 2.651 64 S HA 0.468 4.939 4.470 0.000 0.000 0.291 64 S C -2.632 172.137 174.600 0.282 0.000 1.141 64 S CA -1.378 56.932 58.200 0.183 0.000 1.027 64 S CB 1.391 64.557 63.200 -0.056 0.000 1.043 64 S HN 0.115 nan 8.310 nan 0.000 0.530 65 P HA 0.128 nan 4.420 nan 0.000 0.264 65 P C -1.163 176.243 177.300 0.177 0.000 1.193 65 P CA -0.120 63.032 63.100 0.087 0.000 0.763 65 P CB 0.229 31.899 31.700 -0.051 0.000 0.810 66 V N 5.499 125.455 119.914 0.070 0.000 2.370 66 V HA 0.269 4.389 4.120 0.000 0.000 0.279 66 V C 0.329 176.392 176.094 -0.051 0.000 1.029 66 V CA -0.350 61.986 62.300 0.059 0.000 0.870 66 V CB 0.921 32.740 31.823 -0.007 0.000 0.984 66 V HN 0.356 nan 8.190 nan 0.000 0.451 67 L N 4.744 125.994 121.223 0.045 0.000 2.329 67 L HA 0.475 4.815 4.340 0.000 0.000 0.279 67 L C 0.232 177.186 176.870 0.140 0.000 1.014 67 L CA -0.194 54.637 54.840 -0.015 0.000 0.814 67 L CB 1.728 43.861 42.059 0.124 0.000 1.257 67 L HN 0.567 nan 8.230 nan 0.000 0.424 68 Y N -0.222 120.169 120.300 0.151 0.000 2.397 68 Y HA 0.182 4.732 4.550 0.000 0.000 0.292 68 Y C 0.378 176.409 175.900 0.219 0.000 1.115 68 Y CA -0.801 57.409 58.100 0.184 0.000 1.208 68 Y CB -0.411 38.196 38.460 0.246 0.000 1.046 68 Y HN 0.687 nan 8.280 nan 0.000 0.552 69 D N -2.892 117.739 120.400 0.385 0.000 2.713 69 D HA 0.587 5.227 4.640 0.000 0.000 0.306 69 D C -0.228 176.275 176.300 0.338 0.000 1.299 69 D CA -0.389 53.833 54.000 0.370 0.000 0.823 69 D CB 1.507 42.632 40.800 0.542 0.000 1.353 69 D HN 0.222 nan 8.370 nan 0.000 0.447 70 G N -1.662 107.359 108.800 0.368 0.000 2.352 70 G HA2 0.512 4.473 3.960 0.000 0.000 0.302 70 G HA3 0.512 4.473 3.960 0.000 0.000 0.302 70 G C -1.687 173.382 174.900 0.281 0.000 1.370 70 G CA -0.371 44.942 45.100 0.355 0.000 0.918 70 G HN 1.074 nan 8.290 nan 0.000 0.610 71 V N -0.720 119.363 119.914 0.283 0.000 2.960 71 V HA 0.647 4.767 4.120 0.000 0.000 0.315 71 V C 0.467 176.680 176.094 0.199 0.000 1.087 71 V CA -1.206 61.218 62.300 0.207 0.000 0.982 71 V CB 1.748 33.687 31.823 0.193 0.000 1.039 71 V HN 0.867 nan 8.190 nan 0.000 0.437 72 N N 0.290 119.067 118.700 0.127 0.000 2.448 72 N HA 0.281 5.022 4.740 0.000 0.000 0.274 72 N C 0.720 176.275 175.510 0.074 0.000 1.239 72 N CA -0.260 52.854 53.050 0.107 0.000 0.982 72 N CB 1.316 39.785 38.487 -0.029 0.000 1.199 72 N HN 0.911 nan 8.380 nan 0.000 0.576 73 E N -0.091 120.136 120.200 0.045 0.000 2.447 73 E HA 0.029 4.379 4.350 0.000 0.000 0.195 73 E C 0.542 177.101 176.600 -0.068 0.000 1.028 73 E CA 0.589 57.000 56.400 0.019 0.000 0.876 73 E CB 0.276 30.017 29.700 0.069 0.000 0.885 73 E HN 0.196 nan 8.360 nan 0.000 0.500 74 K N 0.183 120.474 120.400 -0.182 0.000 2.379 74 K HA 0.178 4.499 4.320 0.000 0.000 0.194 74 K C 1.118 177.640 176.600 -0.130 0.000 1.031 74 K CA 0.619 56.761 56.287 -0.242 0.000 1.037 74 K CB 0.700 32.893 32.500 -0.511 0.000 0.824 74 K HN 0.306 nan 8.250 nan 0.000 0.516 75 G N 0.636 109.394 108.800 -0.070 0.000 2.157 75 G HA2 -0.238 3.722 3.960 0.000 0.000 0.239 75 G HA3 -0.238 3.722 3.960 0.000 0.000 0.239 75 G C -0.333 174.558 174.900 -0.014 0.000 0.982 75 G CA 0.083 45.169 45.100 -0.023 0.000 0.650 75 G HN 0.206 nan 8.290 nan 0.000 0.527 76 L N 1.704 122.904 121.223 -0.039 0.000 2.319 76 L HA 0.790 5.130 4.340 0.000 0.000 0.280 76 L C 0.619 177.506 176.870 0.028 0.000 1.099 76 L CA -0.132 54.697 54.840 -0.018 0.000 0.828 76 L CB 0.535 42.559 42.059 -0.057 0.000 1.150 76 L HN 0.254 nan 8.230 nan 0.000 0.442 77 M N 4.125 123.742 119.600 0.030 0.000 2.598 77 M HA 0.819 5.299 4.480 0.000 0.000 0.317 77 M C 0.197 176.429 176.300 -0.114 0.000 1.201 77 M CA -0.543 54.752 55.300 -0.008 0.000 0.971 77 M CB 2.048 34.656 32.600 0.014 0.000 1.657 77 M HN 0.729 nan 8.290 nan 0.000 0.470 78 G N 0.446 109.088 108.800 -0.264 0.000 2.489 78 G HA2 0.739 4.699 3.960 0.000 0.000 0.291 78 G HA3 0.739 4.699 3.960 0.000 0.000 0.291 78 G C -2.474 172.206 174.900 -0.367 0.000 1.487 78 G CA -0.431 44.371 45.100 -0.497 0.000 0.795 78 G HN 0.966 nan 8.290 nan 0.000 0.513 79 A N 0.444 123.020 122.820 -0.408 0.000 2.589 79 A HA 0.751 5.071 4.320 0.000 0.000 0.296 79 A C -0.661 176.926 177.584 0.005 0.000 1.062 79 A CA -0.577 51.443 52.037 -0.029 0.000 0.686 79 A CB 1.383 20.515 19.000 0.220 0.000 1.282 79 A HN 0.763 nan 8.150 nan 0.000 0.404 80 M N 1.926 121.618 119.600 0.153 0.000 2.146 80 M HA 0.470 4.950 4.480 0.000 0.000 0.357 80 M C -1.228 175.131 176.300 0.099 0.000 1.261 80 M CA -0.118 55.274 55.300 0.155 0.000 1.106 80 M CB 0.653 33.383 32.600 0.216 0.000 1.612 80 M HN 0.606 nan 8.290 nan 0.000 0.470 81 L N 2.825 124.096 121.223 0.079 0.000 2.354 81 L HA 0.495 4.836 4.340 0.000 0.000 0.264 81 L C -0.726 176.292 176.870 0.246 0.000 1.008 81 L CA -0.544 54.414 54.840 0.198 0.000 0.819 81 L CB 1.516 43.715 42.059 0.233 0.000 1.339 81 L HN 0.368 nan 8.230 nan 0.000 0.420 82 Y N 1.201 121.541 120.300 0.067 0.000 2.550 82 Y HA 0.039 4.589 4.550 0.000 0.000 0.343 82 Y C -0.285 175.591 175.900 -0.039 0.000 1.245 82 Y CA 0.796 58.925 58.100 0.049 0.000 1.462 82 Y CB 0.319 38.831 38.460 0.086 0.000 1.340 82 Y HN 0.409 nan 8.280 nan 0.000 0.604 83 Y N 2.503 122.644 120.300 -0.266 0.000 2.721 83 Y HA 0.534 5.084 4.550 0.000 0.000 0.284 83 Y C -0.278 175.540 175.900 -0.136 0.000 0.976 83 Y CA -1.259 56.635 58.100 -0.344 0.000 1.142 83 Y CB -0.339 37.828 38.460 -0.488 0.000 1.168 83 Y HN 0.667 nan 8.280 nan 0.000 0.615 84 A N 0.850 123.663 122.820 -0.013 0.000 2.540 84 A HA 0.392 4.712 4.320 0.000 0.000 0.239 84 A C 1.425 178.954 177.584 -0.093 0.000 1.061 84 A CA 1.619 53.635 52.037 -0.036 0.000 0.758 84 A CB -0.128 18.949 19.000 0.127 0.000 0.991 84 A HN 0.942 nan 8.150 nan 0.000 0.502 85 T N 0.529 114.969 114.554 -0.190 0.000 7.679 85 T HA -0.210 4.140 4.350 0.000 0.000 0.300 85 T C 0.527 174.872 174.700 -0.590 0.000 2.098 85 T CA 2.437 64.345 62.100 -0.320 0.000 3.313 85 T CB -1.591 67.127 68.868 -0.249 0.000 1.898 85 T HN 0.706 nan 8.240 nan 0.000 1.144 86 F N 0.289 119.912 119.950 -0.544 0.000 2.581 86 F HA 0.611 5.138 4.527 0.000 0.000 0.278 86 F C 1.444 176.854 175.800 -0.651 0.000 1.000 86 F CA 0.213 57.773 58.000 -0.734 0.000 1.230 86 F CB 0.094 38.242 39.000 -1.419 0.000 1.008 86 F HN 0.239 nan 8.300 nan 0.000 0.695 87 A N 1.098 123.643 122.820 -0.459 0.000 2.524 87 A HA 0.448 4.768 4.320 0.000 0.000 0.250 87 A C -0.136 177.169 177.584 -0.466 0.000 1.078 87 A CA 0.603 52.480 52.037 -0.267 0.000 0.761 87 A CB -0.457 18.427 19.000 -0.194 0.000 1.012 87 A HN 0.185 nan 8.150 nan 0.000 0.500 88 T N 3.197 117.505 114.554 -0.410 0.000 2.841 88 T HA 0.561 4.911 4.350 0.000 0.000 0.285 88 T C -1.232 173.269 174.700 -0.331 0.000 0.991 88 T CA -0.037 61.842 62.100 -0.367 0.000 0.966 88 T CB 0.492 69.277 68.868 -0.137 0.000 0.962 88 T HN 0.416 nan 8.240 nan 0.000 0.438 89 Y N 1.064 121.404 120.300 0.067 0.000 2.446 89 Y HA 0.724 5.274 4.550 0.000 0.000 0.338 89 Y C 0.532 176.470 175.900 0.064 0.000 1.055 89 Y CA -1.615 56.533 58.100 0.080 0.000 1.101 89 Y CB 0.978 39.489 38.460 0.085 0.000 1.221 89 Y HN 0.787 nan 8.280 nan 0.000 0.460 90 A N 1.167 124.128 122.820 0.234 0.000 2.296 90 A HA 0.275 4.595 4.320 0.000 0.000 0.264 90 A C 0.568 178.230 177.584 0.130 0.000 1.097 90 A CA -0.190 51.933 52.037 0.144 0.000 0.811 90 A CB 0.232 19.304 19.000 0.119 0.000 1.072 90 A HN 0.830 nan 8.150 nan 0.000 0.495 91 D N -0.517 119.939 120.400 0.092 0.000 2.201 91 D HA 0.083 4.723 4.640 0.000 0.000 0.209 91 D C 0.054 176.395 176.300 0.068 0.000 0.961 91 D CA 1.130 55.177 54.000 0.077 0.000 0.861 91 D CB 0.286 41.122 40.800 0.060 0.000 0.997 91 D HN 0.540 nan 8.370 nan 0.000 0.486 92 E N 0.266 120.504 120.200 0.064 0.000 2.312 92 E HA 0.398 4.748 4.350 0.000 0.000 0.267 92 E C -2.481 174.157 176.600 0.062 0.000 0.894 92 E CA -2.191 54.242 56.400 0.056 0.000 0.773 92 E CB 1.738 31.465 29.700 0.044 0.000 1.241 92 E HN -0.115 nan 8.360 nan 0.000 0.432 93 P HA 0.006 nan 4.420 nan 0.000 0.267 93 P C -0.225 177.106 177.300 0.051 0.000 1.200 93 P CA -0.012 63.127 63.100 0.064 0.000 0.772 93 P CB 0.528 32.264 31.700 0.060 0.000 0.855 94 K N 2.188 122.619 120.400 0.052 0.000 2.276 94 K HA 0.083 4.403 4.320 0.000 0.000 0.259 94 K C 0.468 177.082 176.600 0.024 0.000 1.001 94 K CA -0.522 55.788 56.287 0.039 0.000 0.927 94 K CB 0.163 32.687 32.500 0.041 0.000 0.969 94 K HN 0.445 nan 8.250 nan 0.000 0.490 95 K N 1.035 121.445 120.400 0.017 0.000 2.440 95 K HA -0.045 4.275 4.320 0.000 0.000 0.275 95 K C 0.917 177.515 176.600 -0.003 0.000 1.082 95 K CA 0.912 57.203 56.287 0.008 0.000 1.135 95 K CB -0.616 31.888 32.500 0.007 0.000 0.864 95 K HN 0.905 nan 8.250 nan 0.000 0.479 96 G N 2.332 111.126 108.800 -0.010 0.000 2.490 96 G HA2 -0.341 3.619 3.960 0.000 0.000 0.214 96 G HA3 -0.341 3.619 3.960 0.000 0.000 0.214 96 G C 0.345 175.218 174.900 -0.044 0.000 1.151 96 G CA 0.219 45.303 45.100 -0.026 0.000 0.684 96 G HN 1.065 nan 8.290 nan 0.000 0.518 97 T N 0.693 115.223 114.554 -0.040 0.000 2.802 97 T HA 0.529 4.880 4.350 0.000 0.000 0.305 97 T C 0.434 175.116 174.700 -0.030 0.000 1.053 97 T CA 1.074 63.135 62.100 -0.065 0.000 1.058 97 T CB 1.246 70.101 68.868 -0.021 0.000 0.988 97 T HN 1.009 nan 8.240 nan 0.000 0.539 98 T N 0.384 114.919 114.554 -0.033 0.000 2.895 98 T HA 0.646 4.996 4.350 0.000 0.000 0.283 98 T C 0.672 175.488 174.700 0.193 0.000 1.014 98 T CA -0.684 61.461 62.100 0.075 0.000 1.037 98 T CB 1.310 70.234 68.868 0.094 0.000 1.006 98 T HN 0.977 nan 8.240 nan 0.000 0.468 99 G N 0.743 109.630 108.800 0.145 0.000 2.483 99 G HA2 0.539 4.499 3.960 0.000 0.000 0.248 99 G HA3 0.539 4.499 3.960 0.000 0.000 0.248 99 G C -0.842 174.136 174.900 0.131 0.000 1.248 99 G CA -0.548 44.631 45.100 0.133 0.000 0.838 99 G HN 0.896 nan 8.290 nan 0.000 0.566 100 I N 1.219 121.836 120.570 0.078 0.000 2.619 100 I HA 0.293 4.463 4.170 0.000 0.000 0.292 100 I C -0.675 175.437 176.117 -0.008 0.000 1.100 100 I CA -1.165 60.132 61.300 -0.005 0.000 1.043 100 I CB 2.019 39.919 38.000 -0.167 0.000 1.239 100 I HN 0.430 nan 8.210 nan 0.000 0.420 101 N N 8.172 126.896 118.700 0.040 0.000 2.475 101 N HA 0.187 4.927 4.740 0.000 0.000 0.267 101 N C -2.003 173.462 175.510 -0.076 0.000 1.169 101 N CA -1.384 51.650 53.050 -0.026 0.000 0.947 101 N CB 1.688 40.189 38.487 0.023 0.000 1.061 101 N HN 0.382 nan 8.380 nan 0.000 0.466 102 P HA -0.135 nan 4.420 nan 0.000 0.218 102 P C 1.347 178.684 177.300 0.061 0.000 1.146 102 P CA 0.667 63.710 63.100 -0.095 0.000 0.813 102 P CB 0.400 31.858 31.700 -0.404 0.000 0.778 103 V N -2.175 117.701 119.914 -0.062 0.000 2.809 103 V HA -0.169 3.951 4.120 0.000 0.000 0.256 103 V C 1.432 177.472 176.094 -0.089 0.000 1.080 103 V CA 1.553 63.795 62.300 -0.097 0.000 1.102 103 V CB -1.039 30.629 31.823 -0.257 0.000 0.705 103 V HN 0.081 nan 8.190 nan 0.000 0.475 104 Y N -1.798 118.499 120.300 -0.005 0.000 2.458 104 Y HA 0.188 4.738 4.550 0.000 0.000 0.256 104 Y C 1.988 177.838 175.900 -0.083 0.000 1.159 104 Y CA -0.349 57.732 58.100 -0.031 0.000 1.261 104 Y CB -0.197 38.229 38.460 -0.056 0.000 1.119 104 Y HN 0.011 nan 8.280 nan 0.000 0.524 105 V N 0.040 119.964 119.914 0.017 0.000 2.282 105 V HA -0.336 3.785 4.120 0.000 0.000 0.249 105 V C 2.196 178.247 176.094 -0.073 0.000 1.057 105 V CA 1.613 63.824 62.300 -0.148 0.000 1.032 105 V CB -0.479 31.069 31.823 -0.459 0.000 0.645 105 V HN 0.281 nan 8.190 nan 0.000 0.447 106 I N 0.127 120.717 120.570 0.033 0.000 2.226 106 I HA -0.172 3.998 4.170 0.000 0.000 0.245 106 I C 2.587 178.660 176.117 -0.074 0.000 1.100 106 I CA 1.679 63.017 61.300 0.064 0.000 1.374 106 I CB -1.507 36.563 38.000 0.116 0.000 1.057 106 I HN 0.299 nan 8.210 nan 0.000 0.413 107 S N 0.478 116.164 115.700 -0.023 0.000 2.356 107 S HA -0.183 4.288 4.470 0.000 0.000 0.223 107 S C 1.894 176.375 174.600 -0.199 0.000 1.032 107 S CA 1.034 59.185 58.200 -0.082 0.000 1.005 107 S CB -0.192 63.133 63.200 0.209 0.000 0.867 107 S HN 0.460 nan 8.310 nan 0.000 0.449 108 Q N 0.644 120.376 119.800 -0.113 0.000 2.084 108 Q HA -0.038 4.302 4.340 0.000 0.000 0.202 108 Q C 2.488 178.381 176.000 -0.177 0.000 0.978 108 Q CA 1.067 56.782 55.803 -0.146 0.000 0.844 108 Q CB -0.823 27.787 28.738 -0.213 0.000 0.898 108 Q HN 0.432 nan 8.270 nan 0.000 0.426 109 V N 0.875 120.672 119.914 -0.194 0.000 2.307 109 V HA -0.221 3.900 4.120 0.000 0.000 0.245 109 V C 2.316 178.278 176.094 -0.219 0.000 1.045 109 V CA 1.186 63.351 62.300 -0.224 0.000 1.024 109 V CB -0.494 31.145 31.823 -0.306 0.000 0.651 109 V HN 0.201 nan 8.190 nan 0.000 0.449 110 L N 1.071 122.107 121.223 -0.311 0.000 2.141 110 L HA -0.002 4.338 4.340 0.000 0.000 0.209 110 L C 2.413 179.054 176.870 -0.381 0.000 1.094 110 L CA 2.140 56.724 54.840 -0.425 0.000 0.763 110 L CB -1.465 40.139 42.059 -0.758 0.000 0.908 110 L HN 0.360 nan 8.230 nan 0.000 0.437 111 G N -1.533 107.022 108.800 -0.408 0.000 2.534 111 G HA2 -0.171 3.789 3.960 0.000 0.000 0.217 111 G HA3 -0.171 3.789 3.960 0.000 0.000 0.217 111 G C 1.271 176.271 174.900 0.166 0.000 1.128 111 G CA 0.468 45.628 45.100 0.100 0.000 0.784 111 G HN 0.439 nan 8.290 nan 0.000 0.542 112 N N -1.290 117.479 118.700 0.115 0.000 2.118 112 N HA 0.099 4.839 4.740 0.000 0.000 0.226 112 N C -0.426 175.217 175.510 0.222 0.000 1.305 112 N CA -0.097 53.022 53.050 0.114 0.000 0.890 112 N CB 1.137 39.624 38.487 -0.000 0.000 1.118 112 N HN 0.139 nan 8.380 nan 0.000 0.511 113 C N 0.110 119.496 119.300 0.144 0.000 2.562 113 C HA 0.562 5.022 4.460 0.000 0.000 0.332 113 C C 1.959 176.931 174.990 -0.030 0.000 1.201 113 C CA -0.582 58.461 59.018 0.043 0.000 1.803 113 C CB 2.144 29.812 27.740 -0.119 0.000 2.328 113 C HN -0.032 nan 8.230 nan 0.000 0.500 114 V N 0.631 120.509 119.914 -0.060 0.000 2.854 114 V HA 0.102 4.222 4.120 0.000 0.000 0.236 114 V C 1.205 177.239 176.094 -0.100 0.000 1.157 114 V CA 1.196 63.416 62.300 -0.133 0.000 1.187 114 V CB -0.137 31.615 31.823 -0.119 0.000 0.949 114 V HN 0.995 nan 8.190 nan 0.000 0.488 115 T N -1.432 113.076 114.554 -0.076 0.000 2.910 115 T HA 0.414 4.764 4.350 0.000 0.000 0.279 115 T C 1.149 175.796 174.700 -0.088 0.000 0.989 115 T CA 0.292 62.352 62.100 -0.066 0.000 0.968 115 T CB 1.648 70.488 68.868 -0.045 0.000 1.135 115 T HN 0.153 nan 8.240 nan 0.000 0.562 116 V N -1.222 118.654 119.914 -0.064 0.000 2.427 116 V HA -0.081 4.039 4.120 0.000 0.000 0.248 116 V C 1.973 178.016 176.094 -0.084 0.000 1.051 116 V CA 1.697 63.955 62.300 -0.070 0.000 1.048 116 V CB -1.076 30.735 31.823 -0.020 0.000 0.666 116 V HN 0.834 nan 8.190 nan 0.000 0.456 117 D N 0.755 121.120 120.400 -0.059 0.000 2.117 117 D HA -0.187 4.453 4.640 0.000 0.000 0.197 117 D C 1.880 178.140 176.300 -0.067 0.000 0.987 117 D CA 1.897 55.866 54.000 -0.051 0.000 0.829 117 D CB -0.165 40.615 40.800 -0.033 0.000 0.961 117 D HN 0.485 nan 8.370 nan 0.000 0.460 118 D N 0.574 120.930 120.400 -0.074 0.000 2.133 118 D HA -0.125 4.515 4.640 0.000 0.000 0.195 118 D C 2.344 178.573 176.300 -0.118 0.000 0.997 118 D CA 0.455 54.410 54.000 -0.075 0.000 0.840 118 D CB -0.372 40.391 40.800 -0.063 0.000 0.947 118 D HN 0.088 nan 8.370 nan 0.000 0.452 119 V N 1.188 120.981 119.914 -0.202 0.000 2.255 119 V HA -0.236 3.884 4.120 0.000 0.000 0.247 119 V C 2.565 178.539 176.094 -0.200 0.000 1.051 119 V CA 1.241 63.345 62.300 -0.326 0.000 1.018 119 V CB -0.430 31.033 31.823 -0.600 0.000 0.641 119 V HN 0.187 nan 8.190 nan 0.000 0.445 120 I N -0.207 120.285 120.570 -0.131 0.000 2.208 120 I HA -0.289 3.881 4.170 0.000 0.000 0.245 120 I C 2.583 178.673 176.117 -0.045 0.000 1.097 120 I CA 1.918 63.179 61.300 -0.065 0.000 1.363 120 I CB -0.347 37.628 38.000 -0.041 0.000 1.051 120 I HN 0.363 nan 8.210 nan 0.000 0.413 121 E N 1.095 121.266 120.200 -0.049 0.000 2.023 121 E HA -0.240 4.110 4.350 0.000 0.000 0.196 121 E C 2.227 178.811 176.600 -0.027 0.000 1.003 121 E CA 1.313 57.692 56.400 -0.036 0.000 0.809 121 E CB 0.067 29.745 29.700 -0.036 0.000 0.755 121 E HN 0.133 nan 8.360 nan 0.000 0.449 122 K N 0.024 120.408 120.400 -0.026 0.000 2.113 122 K HA -0.173 4.147 4.320 0.000 0.000 0.208 122 K C 1.859 178.525 176.600 0.109 0.000 1.047 122 K CA 0.763 57.066 56.287 0.027 0.000 0.928 122 K CB -0.230 32.281 32.500 0.017 0.000 0.716 122 K HN 0.171 nan 8.250 nan 0.000 0.446 123 L N 0.936 122.204 121.223 0.075 0.000 2.465 123 L HA -0.081 4.260 4.340 0.000 0.000 0.224 123 L C 2.240 179.165 176.870 0.091 0.000 1.145 123 L CA 1.516 56.438 54.840 0.136 0.000 0.834 123 L CB -1.072 41.022 42.059 0.058 0.000 0.944 123 L HN 0.264 nan 8.230 nan 0.000 0.451 124 T N -4.736 109.829 114.554 0.019 0.000 3.035 124 T HA -0.080 4.270 4.350 0.000 0.000 0.268 124 T C 1.595 176.258 174.700 -0.062 0.000 1.109 124 T CA 0.984 63.078 62.100 -0.010 0.000 1.119 124 T CB -0.379 68.476 68.868 -0.022 0.000 0.900 124 T HN 0.385 nan 8.240 nan 0.000 0.503 125 S N -0.803 114.800 115.700 -0.162 0.000 2.557 125 S HA 0.353 4.823 4.470 0.000 0.000 0.223 125 S C -0.409 173.875 174.600 -0.526 0.000 0.969 125 S CA -0.913 57.082 58.200 -0.340 0.000 0.927 125 S CB -0.430 62.493 63.200 -0.463 0.000 0.806 125 S HN 0.522 nan 8.310 nan 0.000 0.489 126 Y N 0.689 120.986 120.300 -0.005 0.000 2.602 126 Y HA 0.677 5.227 4.550 0.000 0.000 0.342 126 Y C 0.144 176.058 175.900 0.024 0.000 1.029 126 Y CA -1.107 56.995 58.100 0.004 0.000 1.080 126 Y CB 1.959 40.414 38.460 -0.008 0.000 1.284 126 Y HN -0.082 nan 8.280 nan 0.000 0.485 127 T N 2.913 117.603 114.554 0.227 0.000 2.949 127 T HA 0.403 4.753 4.350 0.000 0.000 0.300 127 T C -1.019 173.770 174.700 0.148 0.000 0.988 127 T CA -0.651 61.545 62.100 0.159 0.000 0.993 127 T CB 0.506 69.445 68.868 0.118 0.000 0.984 127 T HN 0.258 nan 8.240 nan 0.000 0.442 128 L N 4.338 125.654 121.223 0.155 0.000 2.410 128 L HA 0.384 4.724 4.340 0.000 0.000 0.273 128 L C -0.068 176.870 176.870 0.113 0.000 1.144 128 L CA 0.312 55.215 54.840 0.104 0.000 0.863 128 L CB 0.068 42.234 42.059 0.179 0.000 1.140 128 L HN 0.436 nan 8.230 nan 0.000 0.463 129 L N 2.849 124.081 121.223 0.015 0.000 2.322 129 L HA 0.414 4.754 4.340 0.000 0.000 0.269 129 L C 0.812 177.681 176.870 -0.002 0.000 1.012 129 L CA -0.682 54.191 54.840 0.056 0.000 0.815 129 L CB 1.050 43.141 42.059 0.054 0.000 1.295 129 L HN 0.520 nan 8.230 nan 0.000 0.438 130 N N 1.841 120.612 118.700 0.119 0.000 3.210 130 N HA -0.024 4.716 4.740 0.000 0.000 0.314 130 N C -0.488 175.069 175.510 0.079 0.000 1.291 130 N CA 0.071 53.212 53.050 0.152 0.000 1.202 130 N CB 0.234 38.840 38.487 0.199 0.000 1.475 130 N HN 0.554 nan 8.380 nan 0.000 0.554 131 E N 0.546 120.755 120.200 0.015 0.000 2.174 131 E HA 0.377 4.727 4.350 0.000 0.000 0.282 131 E C -0.420 176.180 176.600 0.000 0.000 0.992 131 E CA -0.627 55.782 56.400 0.015 0.000 0.803 131 E CB 1.168 30.872 29.700 0.007 0.000 1.090 131 E HN 0.334 nan 8.360 nan 0.000 0.396 132 A N 4.421 127.256 122.820 0.025 0.000 2.251 132 A HA 0.349 4.669 4.320 0.000 0.000 0.278 132 A C -0.186 177.372 177.584 -0.044 0.000 1.206 132 A CA -0.401 51.642 52.037 0.010 0.000 0.822 132 A CB 0.389 19.423 19.000 0.055 0.000 1.187 132 A HN 0.880 nan 8.150 nan 0.000 0.504 133 N N -1.530 117.121 118.700 -0.081 0.000 2.396 133 N HA 0.278 5.018 4.740 0.000 0.000 0.275 133 N C -0.082 175.379 175.510 -0.081 0.000 1.218 133 N CA -0.156 52.836 53.050 -0.096 0.000 0.812 133 N CB 1.406 39.800 38.487 -0.155 0.000 1.592 133 N HN 0.635 nan 8.380 nan 0.000 0.480 134 I N -1.784 118.755 120.570 -0.051 0.000 3.176 134 I HA 0.017 4.187 4.170 0.000 0.000 0.275 134 I C 0.970 177.066 176.117 -0.035 0.000 1.298 134 I CA 0.434 61.717 61.300 -0.028 0.000 1.445 134 I CB -0.158 37.836 38.000 -0.010 0.000 1.075 134 I HN 0.382 nan 8.210 nan 0.000 0.482 135 I N 0.546 121.078 120.570 -0.064 0.000 2.296 135 I HA -0.057 4.113 4.170 0.000 0.000 0.242 135 I C 2.093 178.171 176.117 -0.064 0.000 1.087 135 I CA 1.206 62.475 61.300 -0.052 0.000 1.393 135 I CB -0.772 37.193 38.000 -0.057 0.000 1.093 135 I HN 0.312 nan 8.210 nan 0.000 0.421 136 L N 0.104 121.219 121.223 -0.180 0.000 2.408 136 L HA 0.299 4.639 4.340 0.000 0.000 0.215 136 L C 1.726 178.465 176.870 -0.218 0.000 1.081 136 L CA 1.164 55.823 54.840 -0.302 0.000 0.840 136 L CB -1.004 40.600 42.059 -0.759 0.000 1.002 136 L HN 0.481 nan 8.230 nan 0.000 0.468 137 G N -0.244 108.469 108.800 -0.146 0.000 2.175 137 G HA2 -0.279 3.681 3.960 0.000 0.000 0.244 137 G HA3 -0.279 3.681 3.960 0.000 0.000 0.244 137 G C 0.296 175.297 174.900 0.168 0.000 0.982 137 G CA 0.401 45.536 45.100 0.058 0.000 0.641 137 G HN 0.346 nan 8.290 nan 0.000 0.527 138 F N -2.243 117.743 119.950 0.061 0.000 2.745 138 F HA 0.855 5.382 4.527 0.000 0.000 0.316 138 F C -0.198 175.638 175.800 0.061 0.000 1.155 138 F CA -1.646 56.392 58.000 0.063 0.000 0.937 138 F CB 0.886 39.932 39.000 0.076 0.000 1.361 138 F HN 0.678 nan 8.300 nan 0.000 0.472 139 A N 2.635 125.616 122.820 0.269 0.000 2.279 139 A HA 0.641 4.961 4.320 0.000 0.000 0.306 139 A C -2.576 175.225 177.584 0.362 0.000 1.300 139 A CA -1.690 50.442 52.037 0.159 0.000 0.925 139 A CB -0.660 18.417 19.000 0.128 0.000 1.152 139 A HN 0.505 nan 8.150 nan 0.000 0.544 140 P HA 0.170 nan 4.420 nan 0.000 0.268 140 P C -2.815 174.557 177.300 0.120 0.000 1.205 140 P CA -1.143 62.088 63.100 0.219 0.000 0.771 140 P CB 0.133 31.878 31.700 0.074 0.000 0.858 141 P HA 0.222 nan 4.420 nan 0.000 0.280 141 P C -0.939 176.218 177.300 -0.238 0.000 1.300 141 P CA 0.139 63.131 63.100 -0.181 0.000 0.785 141 P CB 0.435 31.954 31.700 -0.302 0.000 0.874 142 L N 4.316 125.553 121.223 0.023 0.000 2.371 142 L HA 0.538 4.878 4.340 0.000 0.000 0.262 142 L C 0.507 177.286 176.870 -0.152 0.000 1.006 142 L CA -0.996 53.786 54.840 -0.096 0.000 0.818 142 L CB 1.652 43.602 42.059 -0.181 0.000 1.354 142 L HN 0.577 nan 8.230 nan 0.000 0.415 143 H N -0.816 117.993 119.070 -0.434 0.000 2.834 143 H HA 0.780 5.336 4.556 0.000 0.000 0.369 143 H C -1.594 173.312 175.328 -0.702 0.000 1.174 143 H CA -0.897 54.793 56.048 -0.596 0.000 1.165 143 H CB 1.869 31.169 29.762 -0.771 0.000 1.820 143 H HN 0.379 nan 8.280 nan 0.000 0.558 144 Y N -0.337 119.937 120.300 -0.044 0.000 2.536 144 Y HA 0.456 5.006 4.550 0.000 0.000 0.347 144 Y C 0.105 175.780 175.900 -0.374 0.000 1.000 144 Y CA -0.948 57.029 58.100 -0.205 0.000 1.051 144 Y CB 2.684 41.085 38.460 -0.100 0.000 1.259 144 Y HN 0.793 nan 8.280 nan 0.000 0.468 145 T N 2.165 116.451 114.554 -0.448 0.000 2.886 145 T HA 0.760 5.110 4.350 0.000 0.000 0.292 145 T C -1.801 172.387 174.700 -0.853 0.000 1.012 145 T CA -0.545 61.274 62.100 -0.468 0.000 0.982 145 T CB 0.277 68.977 68.868 -0.280 0.000 1.018 145 T HN 0.371 nan 8.240 nan 0.000 0.451 146 F N 1.960 121.800 119.950 -0.183 0.000 2.556 146 F HA 0.612 5.139 4.527 0.000 0.000 0.314 146 F C 0.313 176.000 175.800 -0.189 0.000 1.106 146 F CA -0.685 57.187 58.000 -0.213 0.000 0.911 146 F CB 2.886 41.804 39.000 -0.137 0.000 1.190 146 F HN 0.423 nan 8.300 nan 0.000 0.448 147 T N 1.855 116.397 114.554 -0.020 0.000 2.881 147 T HA 0.257 4.607 4.350 0.000 0.000 0.291 147 T C -0.881 173.828 174.700 0.014 0.000 0.990 147 T CA -0.776 61.319 62.100 -0.009 0.000 0.976 147 T CB 1.450 70.312 68.868 -0.010 0.000 0.970 147 T HN 0.325 nan 8.240 nan 0.000 0.438 148 D N 1.413 121.821 120.400 0.014 0.000 2.363 148 D HA 0.325 4.965 4.640 0.000 0.000 0.240 148 D C 1.364 177.668 176.300 0.006 0.000 1.236 148 D CA -0.246 53.754 54.000 0.000 0.000 0.927 148 D CB 0.908 41.706 40.800 -0.004 0.000 1.150 148 D HN 0.569 nan 8.370 nan 0.000 0.458 149 A N 0.661 123.478 122.820 -0.005 0.000 1.969 149 A HA -0.158 4.162 4.320 0.000 0.000 0.218 149 A C 2.038 179.624 177.584 0.004 0.000 1.169 149 A CA 1.973 54.010 52.037 0.001 0.000 0.635 149 A CB -0.581 18.412 19.000 -0.012 0.000 0.810 149 A HN 0.533 nan 8.150 nan 0.000 0.445 150 S N -1.692 114.008 115.700 -0.001 0.000 2.447 150 S HA 0.263 4.733 4.470 0.000 0.000 0.233 150 S C 1.560 176.165 174.600 0.007 0.000 1.006 150 S CA 1.446 59.647 58.200 0.001 0.000 0.957 150 S CB -0.432 62.767 63.200 -0.002 0.000 0.773 150 S HN 1.947 nan 8.310 nan 0.000 0.507 151 G N 0.198 109.006 108.800 0.013 0.000 2.179 151 G HA2 -0.207 3.753 3.960 0.000 0.000 0.220 151 G HA3 -0.207 3.753 3.960 0.000 0.000 0.220 151 G C -0.237 174.673 174.900 0.016 0.000 0.990 151 G CA 0.084 45.195 45.100 0.018 0.000 0.646 151 G HN 0.594 nan 8.290 nan 0.000 0.517 152 E N 0.929 121.135 120.200 0.010 0.000 2.289 152 E HA 0.545 4.895 4.350 0.000 0.000 0.278 152 E C -0.406 176.200 176.600 0.010 0.000 1.032 152 E CA 0.028 56.432 56.400 0.007 0.000 0.854 152 E CB 0.784 30.485 29.700 0.002 0.000 1.046 152 E HN 0.161 nan 8.360 nan 0.000 0.409 153 S N 3.182 118.885 115.700 0.005 0.000 2.503 153 S HA 0.590 5.061 4.470 0.000 0.000 0.301 153 S C -0.329 174.259 174.600 -0.019 0.000 1.087 153 S CA -0.711 57.488 58.200 -0.001 0.000 1.042 153 S CB 0.872 64.069 63.200 -0.004 0.000 1.043 153 S HN 0.512 nan 8.310 nan 0.000 0.489 154 I N -0.985 119.584 120.570 -0.002 0.000 3.239 154 I HA 0.902 5.072 4.170 0.000 0.000 0.314 154 I C -1.416 174.688 176.117 -0.021 0.000 1.126 154 I CA -1.157 60.140 61.300 -0.006 0.000 0.973 154 I CB 1.965 39.996 38.000 0.051 0.000 1.252 154 I HN 0.315 nan 8.210 nan 0.000 0.463 155 V N 3.190 123.095 119.914 -0.015 0.000 2.623 155 V HA 0.502 4.622 4.120 0.000 0.000 0.304 155 V C -0.631 175.531 176.094 0.114 0.000 1.054 155 V CA -0.252 62.039 62.300 -0.016 0.000 0.882 155 V CB 1.966 33.714 31.823 -0.126 0.000 1.002 155 V HN 0.528 nan 8.190 nan 0.000 0.424 156 I N 4.106 124.775 120.570 0.164 0.000 2.389 156 I HA 0.502 4.672 4.170 0.000 0.000 0.288 156 I C -0.210 176.049 176.117 0.237 0.000 0.999 156 I CA -0.206 61.231 61.300 0.229 0.000 1.129 156 I CB 1.845 40.035 38.000 0.316 0.000 1.288 156 I HN 0.575 nan 8.210 nan 0.000 0.444 157 E N 7.742 128.070 120.200 0.212 0.000 2.185 157 E HA 0.325 4.675 4.350 0.000 0.000 0.261 157 E C -2.416 174.377 176.600 0.322 0.000 0.879 157 E CA -1.895 54.630 56.400 0.209 0.000 0.756 157 E CB 1.828 31.630 29.700 0.170 0.000 1.152 157 E HN 0.235 nan 8.360 nan 0.000 0.416 158 P HA 0.084 nan 4.420 nan 0.000 0.252 158 P C -0.850 176.623 177.300 0.289 0.000 1.727 158 P CA -0.130 63.174 63.100 0.340 0.000 1.134 158 P CB 0.393 32.340 31.700 0.412 0.000 1.876 159 D N 1.769 122.329 120.400 0.267 0.000 2.423 159 D HA 0.087 4.727 4.640 0.000 0.000 0.255 159 D C 1.422 177.788 176.300 0.109 0.000 1.174 159 D CA -0.495 53.638 54.000 0.221 0.000 1.008 159 D CB 1.377 42.326 40.800 0.248 0.000 1.101 159 D HN 0.107 nan 8.370 nan 0.000 0.516 160 K N -0.156 120.283 120.400 0.065 0.000 2.103 160 K HA -0.118 4.202 4.320 0.000 0.000 0.207 160 K C 1.407 178.032 176.600 0.041 0.000 1.048 160 K CA 1.326 57.622 56.287 0.016 0.000 0.930 160 K CB -0.173 32.315 32.500 -0.020 0.000 0.716 160 K HN 0.533 nan 8.250 nan 0.000 0.444 161 T N -2.032 112.562 114.554 0.067 0.000 3.194 161 T HA 0.291 4.641 4.350 0.000 0.000 0.251 161 T C 0.719 175.464 174.700 0.075 0.000 1.132 161 T CA 0.260 62.399 62.100 0.065 0.000 1.028 161 T CB 0.172 69.082 68.868 0.070 0.000 0.976 161 T HN 0.403 nan 8.240 nan 0.000 0.535 162 G N 1.187 110.042 108.800 0.092 0.000 2.462 162 G HA2 0.033 3.993 3.960 0.000 0.000 0.685 162 G HA3 0.033 3.993 3.960 0.000 0.000 0.685 162 G C -0.864 174.113 174.900 0.128 0.000 1.295 162 G CA -0.859 44.303 45.100 0.103 0.000 0.941 162 G HN 0.293 nan 8.290 nan 0.000 0.554 163 I N 1.436 122.085 120.570 0.131 0.000 2.742 163 I HA 0.162 4.332 4.170 0.000 0.000 0.287 163 I C 1.079 177.258 176.117 0.102 0.000 1.186 163 I CA 0.855 62.242 61.300 0.144 0.000 1.417 163 I CB 0.065 38.144 38.000 0.132 0.000 1.377 163 I HN 0.481 nan 8.210 nan 0.000 0.556 164 T N 7.607 122.225 114.554 0.107 0.000 2.794 164 T HA 0.545 4.895 4.350 0.000 0.000 0.280 164 T C 0.135 174.788 174.700 -0.078 0.000 0.987 164 T CA -0.481 61.623 62.100 0.006 0.000 0.993 164 T CB 1.654 70.542 68.868 0.034 0.000 0.939 164 T HN 0.173 nan 8.240 nan 0.000 0.449 165 I N 3.652 124.107 120.570 -0.191 0.000 2.433 165 I HA 0.318 4.488 4.170 0.000 0.000 0.292 165 I C -0.103 175.807 176.117 -0.345 0.000 1.001 165 I CA -0.735 60.471 61.300 -0.157 0.000 1.119 165 I CB 1.546 39.510 38.000 -0.060 0.000 1.289 165 I HN 0.600 nan 8.210 nan 0.000 0.438 166 H N 6.047 125.110 119.070 -0.011 0.000 2.587 166 H HA 0.448 5.004 4.556 0.000 0.000 0.325 166 H C -0.237 175.033 175.328 -0.097 0.000 1.012 166 H CA -0.539 55.468 56.048 -0.068 0.000 1.213 166 H CB 1.903 31.533 29.762 -0.220 0.000 1.431 166 H HN 0.378 nan 8.280 nan 0.000 0.492 167 R N 2.123 122.646 120.500 0.039 0.000 2.486 167 R HA 0.130 4.470 4.340 0.000 0.000 0.286 167 R C 0.098 176.403 176.300 0.008 0.000 0.999 167 R CA -0.934 55.173 56.100 0.012 0.000 0.993 167 R CB 1.436 31.744 30.300 0.014 0.000 1.084 167 R HN 0.691 nan 8.270 nan 0.000 0.487 168 K N -0.182 120.216 120.400 -0.005 0.000 4.768 168 K HA -0.231 4.089 4.320 0.000 0.000 0.286 168 K C -0.144 176.459 176.600 0.005 0.000 0.770 168 K CA 0.992 57.279 56.287 -0.001 0.000 0.824 168 K CB -1.576 30.931 32.500 0.012 0.000 1.900 168 K HN 0.797 nan 8.250 nan 0.000 0.407 169 T N -0.893 113.634 114.554 -0.046 0.000 2.833 169 T HA 0.412 4.762 4.350 0.000 0.000 0.292 169 T C 1.611 176.354 174.700 0.072 0.000 1.031 169 T CA -0.273 61.809 62.100 -0.031 0.000 0.937 169 T CB 0.527 69.162 68.868 -0.388 0.000 1.256 169 T HN 0.618 nan 8.240 nan 0.000 0.551 170 I N -2.502 118.184 120.570 0.193 0.000 3.428 170 I HA 0.434 4.604 4.170 0.000 0.000 0.286 170 I C 1.437 177.586 176.117 0.053 0.000 1.287 170 I CA 0.134 61.503 61.300 0.114 0.000 1.396 170 I CB -0.957 37.114 38.000 0.119 0.000 1.062 170 I HN 1.006 nan 8.210 nan 0.000 0.471 171 G N 1.266 110.100 108.800 0.056 0.000 2.171 171 G HA2 -0.162 3.798 3.960 0.000 0.000 0.238 171 G HA3 -0.162 3.798 3.960 0.000 0.000 0.238 171 G C -0.169 174.733 174.900 0.004 0.000 1.039 171 G CA 0.095 45.215 45.100 0.033 0.000 0.759 171 G HN 0.379 nan 8.290 nan 0.000 0.501 172 V N 0.758 120.660 119.914 -0.019 0.000 2.841 172 V HA 0.901 5.021 4.120 0.000 0.000 0.310 172 V C 0.117 176.134 176.094 -0.127 0.000 1.090 172 V CA -0.671 61.503 62.300 -0.211 0.000 0.930 172 V CB 2.237 33.719 31.823 -0.569 0.000 1.014 172 V HN 0.511 nan 8.190 nan 0.000 0.425 173 M N 3.831 123.348 119.600 -0.138 0.000 2.307 173 M HA 0.393 4.873 4.480 0.000 0.000 0.279 173 M C -0.348 175.962 176.300 0.017 0.000 1.080 173 M CA -0.054 55.262 55.300 0.027 0.000 0.964 173 M CB 2.268 34.854 32.600 -0.023 0.000 1.825 173 M HN 0.992 nan 8.290 nan 0.000 0.489 174 T N 1.820 116.444 114.554 0.117 0.000 1.594 174 T HA 0.578 4.928 4.350 0.000 0.000 0.179 174 T C 0.172 175.057 174.700 0.309 0.000 0.686 174 T CA -0.110 62.079 62.100 0.150 0.000 1.183 174 T CB 0.642 69.583 68.868 0.122 0.000 3.378 174 T HN 0.676 nan 8.240 nan 0.000 0.412 175 N N 0.065 118.932 118.700 0.277 0.000 3.124 175 N HA 0.610 5.350 4.740 0.000 0.000 0.350 175 N C -0.863 174.826 175.510 0.298 0.000 1.411 175 N CA -0.864 52.346 53.050 0.265 0.000 0.729 175 N CB 0.884 39.501 38.487 0.217 0.000 1.379 175 N HN 0.492 nan 8.380 nan 0.000 0.599 176 S N 1.594 117.427 115.700 0.222 0.000 2.584 176 S HA 0.190 4.660 4.470 0.000 0.000 0.270 176 S C -2.003 172.626 174.600 0.048 0.000 1.346 176 S CA -0.754 57.529 58.200 0.139 0.000 1.018 176 S CB 0.431 63.685 63.200 0.089 0.000 0.899 176 S HN 0.374 nan 8.310 nan 0.000 0.542 177 P HA 0.213 nan 4.420 nan 0.000 0.337 177 P C 0.362 177.486 177.300 -0.295 0.000 1.340 177 P CA -0.364 62.273 63.100 -0.773 0.000 0.764 177 P CB -0.230 30.865 31.700 -1.009 0.000 1.718 178 G N -2.104 106.466 108.800 -0.384 0.000 2.594 178 G HA2 -0.030 3.930 3.960 0.000 0.000 0.243 178 G HA3 -0.030 3.930 3.960 0.000 0.000 0.243 178 G C 0.432 175.412 174.900 0.134 0.000 1.229 178 G CA -0.222 44.915 45.100 0.062 0.000 0.843 178 G HN 0.475 nan 8.290 nan 0.000 0.578 179 Y N 0.290 120.575 120.300 -0.024 0.000 2.114 179 Y HA -0.254 4.296 4.550 0.000 0.000 0.282 179 Y C 2.717 178.463 175.900 -0.256 0.000 1.165 179 Y CA 2.696 60.663 58.100 -0.223 0.000 1.148 179 Y CB -0.042 38.108 38.460 -0.517 0.000 0.972 179 Y HN 0.706 nan 8.280 nan 0.000 0.504 180 E N -0.599 119.464 120.200 -0.229 0.000 2.118 180 E HA -0.297 4.053 4.350 0.000 0.000 0.195 180 E C 1.966 178.463 176.600 -0.172 0.000 0.992 180 E CA 1.816 58.131 56.400 -0.142 0.000 0.804 180 E CB -0.666 29.100 29.700 0.110 0.000 0.741 180 E HN 0.673 nan 8.360 nan 0.000 0.458 181 W N 0.519 121.659 121.300 -0.267 0.000 2.333 181 W HA -0.240 4.420 4.660 0.000 0.000 0.316 181 W C 2.267 178.518 176.519 -0.446 0.000 1.215 181 W CA 2.109 59.266 57.345 -0.314 0.000 1.278 181 W CB -0.276 28.985 29.460 -0.332 0.000 1.154 181 W HN 0.222 nan 8.180 nan 0.000 0.486 182 H N -0.393 118.550 119.070 -0.212 0.000 2.352 182 H HA -0.219 4.337 4.556 0.000 0.000 0.299 182 H C 2.109 176.942 175.328 -0.825 0.000 1.097 182 H CA 2.131 57.748 56.048 -0.720 0.000 1.311 182 H CB -0.849 27.965 29.762 -1.579 0.000 1.377 182 H HN 0.387 nan 8.280 nan 0.000 0.504 183 Q N 0.188 119.580 119.800 -0.681 0.000 2.124 183 Q HA -0.127 4.213 4.340 0.000 0.000 0.202 183 Q C 1.906 177.732 176.000 -0.291 0.000 0.977 183 Q CA 1.854 57.385 55.803 -0.453 0.000 0.850 183 Q CB 0.189 28.609 28.738 -0.531 0.000 0.901 183 Q HN 0.335 nan 8.270 nan 0.000 0.429 184 T N 0.529 114.867 114.554 -0.361 0.000 2.777 184 T HA -0.129 4.221 4.350 0.000 0.000 0.266 184 T C 1.495 175.984 174.700 -0.353 0.000 1.040 184 T CA 1.166 63.073 62.100 -0.321 0.000 1.141 184 T CB -0.382 68.263 68.868 -0.371 0.000 0.868 184 T HN 0.440 nan 8.240 nan 0.000 0.444 185 N N 0.801 119.162 118.700 -0.565 0.000 2.094 185 N HA -0.128 4.612 4.740 0.000 0.000 0.191 185 N C 1.876 177.340 175.510 -0.077 0.000 1.023 185 N CA 1.031 53.809 53.050 -0.453 0.000 0.857 185 N CB -0.238 37.851 38.487 -0.662 0.000 1.013 185 N HN 0.319 nan 8.380 nan 0.000 0.426 186 L N 0.917 122.132 121.223 -0.014 0.000 2.030 186 L HA -0.265 4.075 4.340 0.000 0.000 0.222 186 L C 2.489 179.506 176.870 0.245 0.000 1.082 186 L CA 1.642 56.600 54.840 0.197 0.000 0.785 186 L CB -0.524 41.610 42.059 0.125 0.000 0.895 186 L HN 0.231 nan 8.230 nan 0.000 0.439 187 R N -0.362 120.199 120.500 0.101 0.000 2.211 187 R HA -0.181 4.159 4.340 0.000 0.000 0.240 187 R C 2.179 178.512 176.300 0.055 0.000 1.144 187 R CA 1.172 57.315 56.100 0.072 0.000 0.992 187 R CB -0.496 29.801 30.300 -0.005 0.000 0.869 187 R HN 0.442 nan 8.270 nan 0.000 0.462 188 A N -0.435 122.425 122.820 0.067 0.000 2.167 188 A HA -0.056 4.264 4.320 0.000 0.000 0.214 188 A C 0.782 178.217 177.584 -0.249 0.000 1.151 188 A CA 0.693 52.678 52.037 -0.086 0.000 0.735 188 A CB 0.005 18.940 19.000 -0.108 0.000 0.802 188 A HN 0.312 nan 8.150 nan 0.000 0.467 189 Y N -0.592 119.662 120.300 -0.078 0.000 2.584 189 Y HA 0.211 4.761 4.550 0.000 0.000 0.254 189 Y C 1.660 177.420 175.900 -0.233 0.000 1.177 189 Y CA -0.521 57.448 58.100 -0.218 0.000 1.216 189 Y CB -0.326 37.906 38.460 -0.380 0.000 1.172 189 Y HN 0.437 nan 8.280 nan 0.000 0.529 190 I N -2.318 118.329 120.570 0.128 0.000 2.657 190 I HA -0.104 4.066 4.170 0.000 0.000 0.261 190 I C 1.929 178.118 176.117 0.120 0.000 1.212 190 I CA 1.825 63.258 61.300 0.221 0.000 1.453 190 I CB -0.305 37.802 38.000 0.177 0.000 1.092 190 I HN 0.176 nan 8.210 nan 0.000 0.452 191 G N 1.116 109.915 108.800 -0.001 0.000 2.920 191 G HA2 0.137 4.097 3.960 0.000 0.000 0.208 191 G HA3 0.137 4.097 3.960 0.000 0.000 0.208 191 G C 0.629 175.505 174.900 -0.040 0.000 1.159 191 G CA -0.070 45.018 45.100 -0.020 0.000 0.784 191 G HN 0.262 nan 8.290 nan 0.000 0.535 192 V N 2.447 122.305 119.914 -0.093 0.000 2.397 192 V HA 0.402 4.522 4.120 0.000 0.000 0.262 192 V C 0.731 176.833 176.094 0.014 0.000 1.047 192 V CA 0.402 62.637 62.300 -0.107 0.000 1.003 192 V CB -0.072 31.547 31.823 -0.340 0.000 1.037 192 V HN 0.423 nan 8.190 nan 0.000 0.480 193 T N 3.043 117.578 114.554 -0.031 0.000 2.864 193 T HA 0.540 4.890 4.350 0.000 0.000 0.289 193 T C -2.302 172.273 174.700 -0.209 0.000 1.082 193 T CA -1.901 60.065 62.100 -0.223 0.000 1.009 193 T CB 2.314 71.071 68.868 -0.185 0.000 1.234 193 T HN 0.254 nan 8.240 nan 0.000 0.526 194 P HA 0.095 nan 4.420 nan 0.000 0.221 194 P C -0.283 176.944 177.300 -0.121 0.000 1.150 194 P CA 0.511 63.482 63.100 -0.215 0.000 0.800 194 P CB -0.259 31.290 31.700 -0.252 0.000 0.787 195 N N 0.998 119.631 118.700 -0.112 0.000 2.499 195 N HA 0.250 4.990 4.740 0.000 0.000 0.281 195 N C -2.462 173.018 175.510 -0.050 0.000 1.098 195 N CA -1.746 51.263 53.050 -0.067 0.000 0.979 195 N CB -0.244 38.210 38.487 -0.054 0.000 1.121 195 N HN 0.080 nan 8.380 nan 0.000 0.466 196 P HA 0.155 nan 4.420 nan 0.000 0.271 196 P C -2.409 174.869 177.300 -0.036 0.000 1.216 196 P CA -0.953 62.125 63.100 -0.037 0.000 0.776 196 P CB -0.163 31.518 31.700 -0.032 0.000 0.881 197 P HA 0.157 nan 4.420 nan 0.000 0.271 197 P C -0.077 177.202 177.300 -0.036 0.000 1.218 197 P CA -0.095 62.980 63.100 -0.041 0.000 0.780 197 P CB 0.687 32.355 31.700 -0.053 0.000 0.901 198 Q N 0.822 120.604 119.800 -0.031 0.000 2.421 198 Q HA 0.072 4.412 4.340 0.000 0.000 0.255 198 Q C -0.092 175.891 176.000 -0.029 0.000 1.013 198 Q CA -0.065 55.722 55.803 -0.025 0.000 0.895 198 Q CB 0.381 29.106 28.738 -0.021 0.000 1.271 198 Q HN 0.421 nan 8.270 nan 0.000 0.460 199 D N 1.427 121.813 120.400 -0.024 0.000 2.372 199 D HA 0.263 4.903 4.640 0.000 0.000 0.243 199 D C 0.021 176.308 176.300 -0.022 0.000 1.121 199 D CA 0.170 54.156 54.000 -0.024 0.000 0.898 199 D CB 0.544 41.334 40.800 -0.016 0.000 1.202 199 D HN 0.402 nan 8.370 nan 0.000 0.428 200 I N -3.011 117.545 120.570 -0.023 0.000 3.445 200 I HA 0.586 4.756 4.170 0.000 0.000 0.303 200 I C -0.558 175.549 176.117 -0.015 0.000 1.129 200 I CA -1.061 60.227 61.300 -0.020 0.000 0.989 200 I CB 1.763 39.748 38.000 -0.025 0.000 1.314 200 I HN 0.031 nan 8.210 nan 0.000 0.488 201 M N 1.824 121.416 119.600 -0.013 0.000 2.572 201 M HA 0.511 4.991 4.480 0.000 0.000 0.299 201 M C -1.381 174.913 176.300 -0.009 0.000 1.205 201 M CA -0.476 54.818 55.300 -0.009 0.000 0.876 201 M CB 2.643 35.239 32.600 -0.007 0.000 1.728 201 M HN 0.580 nan 8.290 nan 0.000 0.458 202 M N 1.815 121.411 119.600 -0.007 0.000 1.980 202 M HA 0.384 4.864 4.480 0.000 0.000 0.282 202 M C 0.429 176.727 176.300 -0.003 0.000 0.878 202 M CA -0.073 55.224 55.300 -0.006 0.000 0.900 202 M CB 1.443 34.039 32.600 -0.006 0.000 1.577 202 M HN 1.078 nan 8.290 nan 0.000 0.396 203 G N 2.435 111.233 108.800 -0.004 0.000 2.565 203 G HA2 -0.267 3.693 3.960 0.000 0.000 0.295 203 G HA3 -0.267 3.693 3.960 0.000 0.000 0.295 203 G C 0.218 175.117 174.900 -0.002 0.000 1.165 203 G CA 0.449 45.548 45.100 -0.003 0.000 0.977 203 G HN 0.627 nan 8.290 nan 0.000 0.546 204 D N 0.942 121.342 120.400 -0.001 0.000 2.349 204 D HA 0.213 4.853 4.640 0.000 0.000 0.214 204 D C 1.062 177.363 176.300 0.001 0.000 1.063 204 D CA 0.005 54.005 54.000 0.000 0.000 0.847 204 D CB 0.239 41.040 40.800 0.001 0.000 0.933 204 D HN 0.290 nan 8.370 nan 0.000 0.513 205 L N 1.705 122.929 121.223 0.002 0.000 2.319 205 L HA 0.105 4.445 4.340 0.000 0.000 0.280 205 L C -0.181 176.690 176.870 0.003 0.000 1.099 205 L CA -0.141 54.702 54.840 0.004 0.000 0.828 205 L CB 0.849 42.911 42.059 0.005 0.000 1.150 205 L HN -0.271 nan 8.230 nan 0.000 0.442 206 D N 6.264 126.667 120.400 0.005 0.000 2.295 206 D HA 0.314 4.954 4.640 0.000 0.000 0.248 206 D C -0.368 175.936 176.300 0.006 0.000 1.154 206 D CA 0.036 54.038 54.000 0.004 0.000 0.857 206 D CB 1.698 42.502 40.800 0.005 0.000 1.117 206 D HN 0.354 nan 8.370 nan 0.000 0.468 207 L N 2.063 123.284 121.223 -0.002 0.000 2.305 207 L HA 0.366 4.706 4.340 0.000 0.000 0.284 207 L C 0.473 177.332 176.870 -0.018 0.000 1.013 207 L CA -0.293 54.542 54.840 -0.008 0.000 0.819 207 L CB 2.013 44.059 42.059 -0.022 0.000 1.227 207 L HN 0.160 nan 8.230 nan 0.000 0.417 208 T N 2.800 117.348 114.554 -0.010 0.000 2.906 208 T HA 0.593 4.943 4.350 0.000 0.000 0.295 208 T C -2.495 172.187 174.700 -0.031 0.000 1.061 208 T CA -1.258 60.834 62.100 -0.014 0.000 1.000 208 T CB 1.887 70.762 68.868 0.011 0.000 1.103 208 T HN 0.271 nan 8.240 nan 0.000 0.486 209 P HA 0.186 nan 4.420 nan 0.000 0.268 209 P C 0.415 177.750 177.300 0.059 0.000 1.208 209 P CA -0.266 62.780 63.100 -0.089 0.000 0.777 209 P CB 0.242 31.908 31.700 -0.056 0.000 0.875 210 F N 0.345 120.290 119.950 -0.008 0.000 2.216 210 F HA 0.033 4.560 4.527 0.000 0.000 0.300 210 F C 1.879 177.673 175.800 -0.010 0.000 1.085 210 F CA 1.626 59.622 58.000 -0.008 0.000 1.326 210 F CB -1.105 37.892 39.000 -0.006 0.000 1.027 210 F HN 0.517 nan 8.300 nan 0.000 0.497 211 G N -1.860 107.039 108.800 0.165 0.000 3.183 211 G HA2 0.293 4.253 3.960 0.000 0.000 0.140 211 G HA3 0.293 4.253 3.960 0.000 0.000 0.140 211 G C -0.929 173.995 174.900 0.039 0.000 1.209 211 G CA -0.324 44.826 45.100 0.083 0.000 1.438 211 G HN 0.018 nan 8.290 nan 0.000 0.700 212 Q N -1.047 118.768 119.800 0.025 0.000 2.286 212 Q HA 0.584 4.924 4.340 0.000 0.000 0.250 212 Q C 0.872 176.871 176.000 -0.001 0.000 1.021 212 Q CA 0.733 56.536 55.803 -0.000 0.000 0.930 212 Q CB 1.417 30.146 28.738 -0.015 0.000 1.266 212 Q HN 1.805 nan 8.270 nan 0.000 0.491 213 G N -0.430 108.360 108.800 -0.017 0.000 2.241 213 G HA2 -0.306 3.654 3.960 0.000 0.000 0.244 213 G HA3 -0.306 3.654 3.960 0.000 0.000 0.244 213 G C 0.831 175.732 174.900 0.002 0.000 0.998 213 G CA 0.725 45.820 45.100 -0.009 0.000 0.621 213 G HN 0.910 nan 8.290 nan 0.000 0.519 214 A N 0.793 123.603 122.820 -0.017 0.000 2.225 214 A HA 0.396 4.716 4.320 0.000 0.000 0.215 214 A C 2.551 180.120 177.584 -0.025 0.000 1.164 214 A CA 1.980 53.998 52.037 -0.032 0.000 0.710 214 A CB -0.747 18.213 19.000 -0.067 0.000 0.780 214 A HN 1.634 nan 8.150 nan 0.000 0.473 215 G N -0.546 108.244 108.800 -0.016 0.000 2.471 215 G HA2 0.092 4.052 3.960 0.000 0.000 0.219 215 G HA3 0.092 4.052 3.960 0.000 0.000 0.219 215 G C 1.255 176.162 174.900 0.011 0.000 1.125 215 G CA 0.921 46.011 45.100 -0.018 0.000 0.775 215 G HN 0.651 nan 8.290 nan 0.000 0.548 216 G N -0.007 108.829 108.800 0.060 0.000 2.920 216 G HA2 0.192 4.152 3.960 0.000 0.000 0.208 216 G HA3 0.192 4.152 3.960 0.000 0.000 0.208 216 G C 0.614 175.538 174.900 0.039 0.000 1.159 216 G CA -0.415 44.749 45.100 0.107 0.000 0.784 216 G HN 0.366 nan 8.290 nan 0.000 0.535 217 L N 1.340 122.566 121.223 0.004 0.000 2.700 217 L HA 0.375 4.715 4.340 0.000 0.000 0.276 217 L C 1.290 178.140 176.870 -0.033 0.000 1.200 217 L CA 1.430 56.259 54.840 -0.018 0.000 0.951 217 L CB 0.018 42.051 42.059 -0.043 0.000 1.226 217 L HN 0.348 nan 8.230 nan 0.000 0.489 218 G N 3.573 112.363 108.800 -0.016 0.000 2.541 218 G HA2 -0.188 3.772 3.960 0.000 0.000 0.201 218 G HA3 -0.188 3.772 3.960 0.000 0.000 0.201 218 G C 0.193 175.157 174.900 0.108 0.000 1.026 218 G CA -0.066 45.023 45.100 -0.018 0.000 0.687 218 G HN 0.634 nan 8.290 nan 0.000 0.492 219 L N 4.024 125.282 121.223 0.057 0.000 2.455 219 L HA 0.333 4.673 4.340 0.000 0.000 0.272 219 L C -1.127 175.759 176.870 0.027 0.000 1.174 219 L CA -1.078 53.768 54.840 0.010 0.000 0.869 219 L CB 0.739 42.734 42.059 -0.107 0.000 1.130 219 L HN 0.207 nan 8.230 nan 0.000 0.474 220 P HA 0.142 nan 4.420 nan 0.000 0.278 220 P C 0.091 177.361 177.300 -0.051 0.000 1.238 220 P CA -0.391 62.708 63.100 -0.001 0.000 0.794 220 P CB 1.298 33.000 31.700 0.003 0.000 0.955 221 G N 1.312 110.071 108.800 -0.069 0.000 3.126 221 G HA2 0.042 4.002 3.960 0.000 0.000 0.224 221 G HA3 0.042 4.002 3.960 0.000 0.000 0.224 221 G C 0.197 174.908 174.900 -0.316 0.000 1.142 221 G CA -0.125 44.889 45.100 -0.144 0.000 0.759 221 G HN 0.653 nan 8.290 nan 0.000 0.550 222 D N -1.020 119.242 120.400 -0.230 0.000 2.384 222 D HA 0.233 4.873 4.640 0.000 0.000 0.244 222 D C 0.053 176.158 176.300 -0.325 0.000 1.251 222 D CA -0.642 53.206 54.000 -0.253 0.000 0.961 222 D CB 0.481 41.246 40.800 -0.058 0.000 1.116 222 D HN -0.058 nan 8.370 nan 0.000 0.484 223 F N -0.897 119.086 119.950 0.056 0.000 2.668 223 F HA 0.181 4.708 4.527 0.000 0.000 0.297 223 F C 0.893 176.729 175.800 0.059 0.000 1.124 223 F CA -0.466 57.568 58.000 0.057 0.000 1.353 223 F CB -0.576 38.457 39.000 0.055 0.000 0.992 223 F HN 0.346 nan 8.300 nan 0.000 0.524 224 T N -2.282 112.377 114.554 0.174 0.000 2.856 224 T HA 0.087 4.437 4.350 0.000 0.000 0.306 224 T C -1.560 173.239 174.700 0.165 0.000 1.062 224 T CA -1.394 60.791 62.100 0.143 0.000 1.083 224 T CB 1.247 70.173 68.868 0.097 0.000 0.984 224 T HN -0.123 nan 8.240 nan 0.000 0.542 225 P HA -0.147 nan 4.420 nan 0.000 0.215 225 P C 2.005 179.491 177.300 0.310 0.000 1.153 225 P CA 1.644 64.876 63.100 0.220 0.000 0.853 225 P CB -0.205 31.627 31.700 0.220 0.000 0.788 226 S N -0.214 115.679 115.700 0.321 0.000 2.356 226 S HA -0.137 4.333 4.470 0.000 0.000 0.223 226 S C 2.168 176.927 174.600 0.266 0.000 1.032 226 S CA 1.263 59.706 58.200 0.404 0.000 1.005 226 S CB -1.622 61.719 63.200 0.234 0.000 0.867 226 S HN 0.135 nan 8.310 nan 0.000 0.449 227 A N 2.991 125.897 122.820 0.144 0.000 1.865 227 A HA -0.113 4.207 4.320 0.000 0.000 0.217 227 A C 2.405 180.028 177.584 0.064 0.000 1.191 227 A CA 1.599 53.665 52.037 0.049 0.000 0.623 227 A CB -0.768 18.240 19.000 0.013 0.000 0.826 227 A HN 0.564 nan 8.150 nan 0.000 0.444 228 R N -1.992 118.579 120.500 0.118 0.000 2.103 228 R HA -0.181 4.159 4.340 0.000 0.000 0.242 228 R C 1.995 178.343 176.300 0.080 0.000 1.142 228 R CA 1.631 57.799 56.100 0.112 0.000 0.960 228 R CB -0.654 29.743 30.300 0.162 0.000 0.858 228 R HN 0.567 nan 8.270 nan 0.000 0.439 229 F N 1.462 121.410 119.950 -0.004 0.000 2.043 229 F HA -0.287 4.240 4.527 0.000 0.000 0.297 229 F C 2.052 177.823 175.800 -0.047 0.000 1.121 229 F CA 1.517 59.482 58.000 -0.058 0.000 1.199 229 F CB -0.311 38.646 39.000 -0.072 0.000 0.968 229 F HN -0.118 nan 8.300 nan 0.000 0.478 230 L N 0.480 121.835 121.223 0.220 0.000 2.021 230 L HA -0.262 4.078 4.340 0.000 0.000 0.215 230 L C 2.541 179.371 176.870 -0.067 0.000 1.074 230 L CA 1.817 56.701 54.840 0.073 0.000 0.760 230 L CB -1.426 40.514 42.059 -0.199 0.000 0.889 230 L HN 0.141 nan 8.230 nan 0.000 0.433 231 R N -1.407 118.999 120.500 -0.157 0.000 2.081 231 R HA -0.119 4.221 4.340 0.000 0.000 0.235 231 R C 2.212 178.382 176.300 -0.218 0.000 1.131 231 R CA 1.240 57.164 56.100 -0.294 0.000 0.960 231 R CB -0.259 29.969 30.300 -0.121 0.000 0.856 231 R HN 0.209 nan 8.270 nan 0.000 0.436 232 V N 0.430 120.270 119.914 -0.122 0.000 2.379 232 V HA -0.191 3.929 4.120 0.000 0.000 0.245 232 V C 2.292 178.296 176.094 -0.151 0.000 1.044 232 V CA 1.854 64.097 62.300 -0.096 0.000 1.036 232 V CB -0.551 31.177 31.823 -0.159 0.000 0.664 232 V HN 0.428 nan 8.190 nan 0.000 0.453 233 A N -0.860 121.804 122.820 -0.259 0.000 1.845 233 A HA -0.216 4.104 4.320 0.000 0.000 0.215 233 A C 2.092 179.488 177.584 -0.313 0.000 1.195 233 A CA 1.895 53.751 52.037 -0.302 0.000 0.616 233 A CB -0.865 17.944 19.000 -0.319 0.000 0.832 233 A HN 0.517 nan 8.150 nan 0.000 0.443 234 Y N -1.424 118.747 120.300 -0.215 0.000 2.128 234 Y HA -0.276 4.274 4.550 0.000 0.000 0.284 234 Y C 2.419 178.389 175.900 0.117 0.000 1.154 234 Y CA 1.833 59.828 58.100 -0.175 0.000 1.149 234 Y CB -0.553 37.662 38.460 -0.408 0.000 0.976 234 Y HN 0.506 nan 8.280 nan 0.000 0.505 235 W N 0.301 121.708 121.300 0.179 0.000 2.425 235 W HA -0.172 4.488 4.660 0.000 0.000 0.277 235 W C 2.493 179.026 176.519 0.025 0.000 1.231 235 W CA 0.607 58.026 57.345 0.124 0.000 1.248 235 W CB -0.158 29.358 29.460 0.094 0.000 1.117 235 W HN -0.031 nan 8.180 nan 0.000 0.568 236 K N 1.947 122.439 120.400 0.153 0.000 2.057 236 K HA -0.234 4.086 4.320 0.000 0.000 0.207 236 K C 2.014 178.586 176.600 -0.047 0.000 1.049 236 K CA 1.576 57.876 56.287 0.021 0.000 0.931 236 K CB -0.322 32.137 32.500 -0.068 0.000 0.714 236 K HN 0.033 nan 8.250 nan 0.000 0.440 237 K N -0.518 119.785 120.400 -0.162 0.000 2.026 237 K HA -0.174 4.146 4.320 0.000 0.000 0.208 237 K C 1.630 178.026 176.600 -0.341 0.000 1.048 237 K CA 1.719 57.783 56.287 -0.371 0.000 0.929 237 K CB -0.100 31.938 32.500 -0.770 0.000 0.713 237 K HN 0.204 nan 8.250 nan 0.000 0.439 238 Y N 0.507 120.907 120.300 0.166 0.000 2.497 238 Y HA 0.050 4.600 4.550 0.000 0.000 0.265 238 Y C 0.949 176.901 175.900 0.087 0.000 1.111 238 Y CA 0.426 58.621 58.100 0.158 0.000 1.288 238 Y CB -0.170 38.445 38.460 0.257 0.000 1.082 238 Y HN 0.042 nan 8.280 nan 0.000 0.536 239 T N -0.589 114.072 114.554 0.178 0.000 2.898 239 T HA 0.129 4.479 4.350 0.000 0.000 0.301 239 T C 0.104 174.833 174.700 0.048 0.000 1.049 239 T CA -0.800 61.345 62.100 0.074 0.000 1.095 239 T CB 0.890 69.784 68.868 0.042 0.000 0.976 239 T HN 0.204 nan 8.240 nan 0.000 0.539 240 E N 1.460 121.674 120.200 0.022 0.000 2.437 240 E HA 0.040 4.391 4.350 0.000 0.000 0.263 240 E C 0.281 176.883 176.600 0.003 0.000 1.030 240 E CA -0.183 56.224 56.400 0.013 0.000 0.934 240 E CB 0.479 30.180 29.700 0.000 0.000 0.943 240 E HN 0.458 nan 8.360 nan 0.000 0.444 241 K N 1.160 121.560 120.400 -0.000 0.000 2.448 241 K HA 0.066 4.386 4.320 0.000 0.000 0.278 241 K C -0.382 176.208 176.600 -0.016 0.000 1.009 241 K CA -0.108 56.173 56.287 -0.010 0.000 0.995 241 K CB 0.762 33.257 32.500 -0.009 0.000 0.917 241 K HN 0.541 nan 8.250 nan 0.000 0.481 242 A N 4.008 126.812 122.820 -0.026 0.000 2.454 242 A HA 0.045 4.365 4.320 0.000 0.000 0.260 242 A C 0.833 178.398 177.584 -0.031 0.000 1.106 242 A CA 0.103 52.118 52.037 -0.037 0.000 0.780 242 A CB 0.228 19.194 19.000 -0.057 0.000 1.044 242 A HN 0.783 nan 8.150 nan 0.000 0.498 243 K N 0.959 121.341 120.400 -0.029 0.000 2.296 243 K HA -0.039 4.281 4.320 0.000 0.000 0.200 243 K C 0.238 176.823 176.600 -0.025 0.000 1.048 243 K CA 1.311 57.584 56.287 -0.023 0.000 0.966 243 K CB -0.021 32.468 32.500 -0.019 0.000 0.754 243 K HN 0.973 nan 8.250 nan 0.000 0.466 244 N N -2.283 116.396 118.700 -0.035 0.000 3.344 244 N HA -0.036 4.704 4.740 0.000 0.000 0.296 244 N C 0.126 175.604 175.510 -0.053 0.000 1.571 244 N CA -0.811 52.218 53.050 -0.034 0.000 0.844 244 N CB 0.434 38.904 38.487 -0.028 0.000 1.718 244 N HN -0.164 nan 8.380 nan 0.000 0.589 245 E N -0.776 119.396 120.200 -0.047 0.000 2.106 245 E HA -0.112 4.238 4.350 0.000 0.000 0.192 245 E C 0.549 177.055 176.600 -0.156 0.000 0.984 245 E CA 1.688 58.045 56.400 -0.072 0.000 0.806 245 E CB -0.181 29.514 29.700 -0.009 0.000 0.750 245 E HN 0.646 nan 8.360 nan 0.000 0.458 246 T N 1.012 115.485 114.554 -0.134 0.000 2.821 246 T HA -0.099 4.251 4.350 0.000 0.000 0.267 246 T C 1.499 176.079 174.700 -0.201 0.000 1.046 246 T CA 1.162 63.147 62.100 -0.193 0.000 1.139 246 T CB -0.130 68.671 68.868 -0.112 0.000 0.871 246 T HN 0.260 nan 8.240 nan 0.000 0.454 247 E N 0.706 120.826 120.200 -0.133 0.000 2.077 247 E HA -0.099 4.251 4.350 0.000 0.000 0.193 247 E C 2.564 179.076 176.600 -0.147 0.000 0.989 247 E CA 0.998 57.332 56.400 -0.111 0.000 0.800 247 E CB -0.452 29.207 29.700 -0.067 0.000 0.746 247 E HN 0.537 nan 8.360 nan 0.000 0.452 248 G N 1.450 110.153 108.800 -0.162 0.000 2.553 248 G HA2 -0.302 3.658 3.960 0.000 0.000 0.218 248 G HA3 -0.302 3.658 3.960 0.000 0.000 0.218 248 G C 1.780 176.492 174.900 -0.313 0.000 1.195 248 G CA 1.352 46.339 45.100 -0.188 0.000 0.779 248 G HN 0.163 nan 8.290 nan 0.000 0.577 249 V N 1.302 120.935 119.914 -0.468 0.000 2.343 249 V HA -0.183 3.937 4.120 0.000 0.000 0.247 249 V C 3.223 178.902 176.094 -0.692 0.000 1.051 249 V CA 2.491 64.335 62.300 -0.760 0.000 1.036 249 V CB -0.962 30.198 31.823 -1.104 0.000 0.654 249 V HN 0.675 nan 8.190 nan 0.000 0.451 250 T N -1.965 112.339 114.554 -0.416 0.000 3.014 250 T HA -0.115 4.235 4.350 0.000 0.000 0.263 250 T C 1.603 176.197 174.700 -0.177 0.000 1.078 250 T CA 1.642 63.565 62.100 -0.296 0.000 1.135 250 T CB -0.618 68.128 68.868 -0.204 0.000 0.895 250 T HN 0.576 nan 8.240 nan 0.000 0.480 251 N N 0.603 119.238 118.700 -0.107 0.000 2.142 251 N HA 0.054 4.794 4.740 0.000 0.000 0.186 251 N C 1.907 177.414 175.510 -0.004 0.000 1.023 251 N CA 1.140 54.195 53.050 0.009 0.000 0.852 251 N CB -0.232 38.242 38.487 -0.022 0.000 0.998 251 N HN 0.318 nan 8.380 nan 0.000 0.424 252 L N 0.073 121.220 121.223 -0.127 0.000 2.083 252 L HA -0.148 4.192 4.340 0.000 0.000 0.209 252 L C 1.689 178.598 176.870 0.064 0.000 1.083 252 L CA 0.931 55.706 54.840 -0.108 0.000 0.752 252 L CB -0.238 41.666 42.059 -0.259 0.000 0.899 252 L HN 0.189 nan 8.230 nan 0.000 0.433 253 F N -1.345 118.526 119.950 -0.132 0.000 2.558 253 F HA -0.093 4.435 4.527 0.000 0.000 0.298 253 F C 2.571 178.310 175.800 -0.101 0.000 1.119 253 F CA 0.642 58.556 58.000 -0.143 0.000 1.451 253 F CB -0.815 38.061 39.000 -0.208 0.000 1.091 253 F HN 0.157 nan 8.300 nan 0.000 0.563 254 H N -0.443 118.701 119.070 0.123 0.000 2.372 254 H HA 0.070 4.626 4.556 0.000 0.000 0.301 254 H C 2.465 177.828 175.328 0.059 0.000 1.065 254 H CA 1.146 57.227 56.048 0.055 0.000 1.364 254 H CB -0.294 29.472 29.762 0.006 0.000 1.406 254 H HN 0.184 nan 8.280 nan 0.000 0.521 255 I N 0.556 121.249 120.570 0.204 0.000 2.142 255 I HA -0.263 3.907 4.170 0.000 0.000 0.240 255 I C 2.150 178.376 176.117 0.182 0.000 1.078 255 I CA 1.039 62.451 61.300 0.187 0.000 1.343 255 I CB -0.280 37.806 38.000 0.143 0.000 1.046 255 I HN 0.096 nan 8.210 nan 0.000 0.405 256 L N 0.625 121.929 121.223 0.134 0.000 2.549 256 L HA -0.129 4.211 4.340 0.000 0.000 0.229 256 L C 2.513 179.442 176.870 0.098 0.000 1.158 256 L CA 0.969 55.869 54.840 0.099 0.000 0.842 256 L CB -0.589 41.510 42.059 0.066 0.000 0.952 256 L HN 0.394 nan 8.230 nan 0.000 0.452 257 S N -1.571 114.202 115.700 0.121 0.000 2.461 257 S HA -0.104 4.366 4.470 0.000 0.000 0.228 257 S C 2.063 176.759 174.600 0.160 0.000 1.005 257 S CA 0.621 58.885 58.200 0.106 0.000 0.942 257 S CB -0.212 63.058 63.200 0.116 0.000 0.776 257 S HN 0.499 nan 8.310 nan 0.000 0.514 258 S N 1.467 117.289 115.700 0.203 0.000 2.515 258 S HA 0.037 4.507 4.470 0.000 0.000 0.231 258 S C 1.220 175.992 174.600 0.287 0.000 0.987 258 S CA 0.452 58.805 58.200 0.255 0.000 0.936 258 S CB -0.514 62.917 63.200 0.385 0.000 0.766 258 S HN 1.048 nan 8.310 nan 0.000 0.528 259 V N -0.964 119.117 119.914 0.280 0.000 2.991 259 V HA 0.474 4.595 4.120 0.000 0.000 0.355 259 V C -0.293 175.951 176.094 0.250 0.000 1.384 259 V CA -0.739 61.779 62.300 0.364 0.000 1.171 259 V CB -1.205 30.753 31.823 0.225 0.000 1.190 259 V HN 0.315 nan 8.190 nan 0.000 0.540 260 N N 1.692 120.512 118.700 0.200 0.000 2.420 260 N HA 0.456 5.196 4.740 0.000 0.000 0.249 260 N C -0.394 175.025 175.510 -0.151 0.000 1.033 260 N CA -0.446 52.612 53.050 0.012 0.000 0.944 260 N CB 0.682 39.177 38.487 0.013 0.000 1.113 260 N HN 0.540 nan 8.380 nan 0.000 0.502 261 I N 4.996 125.358 120.570 -0.347 0.000 2.363 261 I HA 0.256 4.426 4.170 0.000 0.000 0.292 261 I C -1.906 174.169 176.117 -0.070 0.000 1.075 261 I CA -2.018 58.969 61.300 -0.523 0.000 1.333 261 I CB 0.723 38.383 38.000 -0.566 0.000 1.415 261 I HN 0.393 nan 8.210 nan 0.000 0.502 262 P HA 0.101 nan 4.420 nan 0.000 0.271 262 P C -0.700 176.673 177.300 0.121 0.000 1.216 262 P CA -0.472 62.718 63.100 0.149 0.000 0.771 262 P CB 0.449 32.206 31.700 0.093 0.000 0.864 263 K N 1.910 122.381 120.400 0.118 0.000 2.511 263 K HA 0.223 4.543 4.320 0.000 0.000 0.280 263 K C 1.420 177.987 176.600 -0.054 0.000 1.008 263 K CA 1.427 57.631 56.287 -0.138 0.000 1.050 263 K CB -0.535 31.696 32.500 -0.449 0.000 0.889 263 K HN 0.831 nan 8.250 nan 0.000 0.484 264 G N 0.973 109.745 108.800 -0.045 0.000 2.254 264 G HA2 -0.322 3.638 3.960 0.000 0.000 0.225 264 G HA3 -0.322 3.638 3.960 0.000 0.000 0.225 264 G C 0.757 175.668 174.900 0.018 0.000 1.003 264 G CA 0.254 45.344 45.100 -0.016 0.000 0.622 264 G HN 0.599 nan 8.290 nan 0.000 0.507 265 V N -0.769 119.166 119.914 0.036 0.000 2.951 265 V HA 0.540 4.660 4.120 0.000 0.000 0.255 265 V C 0.967 177.110 176.094 0.081 0.000 1.088 265 V CA 1.280 63.627 62.300 0.079 0.000 1.109 265 V CB 0.274 32.182 31.823 0.141 0.000 0.724 265 V HN 0.662 nan 8.190 nan 0.000 0.471 266 V N 2.295 122.232 119.914 0.038 0.000 2.487 266 V HA 0.564 4.684 4.120 0.000 0.000 0.298 266 V C -0.455 175.648 176.094 0.015 0.000 1.028 266 V CA -0.535 61.789 62.300 0.041 0.000 0.860 266 V CB 1.551 33.389 31.823 0.025 0.000 0.991 266 V HN 0.357 nan 8.190 nan 0.000 0.427 267 L N 3.949 125.180 121.223 0.013 0.000 2.381 267 L HA 0.659 4.999 4.340 0.000 0.000 0.268 267 L C 0.689 177.552 176.870 -0.012 0.000 0.997 267 L CA -0.578 54.259 54.840 -0.006 0.000 0.818 267 L CB 2.499 44.555 42.059 -0.005 0.000 1.310 267 L HN 0.771 nan 8.230 nan 0.000 0.416 268 T N -2.687 111.848 114.554 -0.032 0.000 2.753 268 T HA 0.142 4.492 4.350 0.000 0.000 0.309 268 T C 0.954 175.638 174.700 -0.026 0.000 1.043 268 T CA -0.507 61.572 62.100 -0.036 0.000 0.964 268 T CB 0.532 69.362 68.868 -0.064 0.000 1.206 268 T HN 0.602 nan 8.240 nan 0.000 0.528 269 N N 0.263 118.947 118.700 -0.027 0.000 2.188 269 N HA -0.117 4.623 4.740 0.000 0.000 0.184 269 N C 1.753 177.249 175.510 -0.024 0.000 1.018 269 N CA 0.935 53.971 53.050 -0.022 0.000 0.858 269 N CB -0.203 38.270 38.487 -0.024 0.000 0.989 269 N HN 0.670 nan 8.380 nan 0.000 0.426 270 E N 0.238 120.420 120.200 -0.031 0.000 2.265 270 E HA -0.077 4.274 4.350 0.000 0.000 0.196 270 E C 0.992 177.575 176.600 -0.028 0.000 0.996 270 E CA 0.866 57.248 56.400 -0.031 0.000 0.832 270 E CB -0.232 29.443 29.700 -0.041 0.000 0.756 270 E HN 0.509 nan 8.360 nan 0.000 0.491 271 G N 0.371 109.154 108.800 -0.028 0.000 2.157 271 G HA2 -0.315 3.645 3.960 0.000 0.000 0.248 271 G HA3 -0.315 3.645 3.960 0.000 0.000 0.248 271 G C 0.096 174.978 174.900 -0.030 0.000 0.979 271 G CA 0.319 45.405 45.100 -0.024 0.000 0.650 271 G HN 0.169 nan 8.290 nan 0.000 0.529 272 K N 1.104 121.478 120.400 -0.044 0.000 2.270 272 K HA 0.549 4.869 4.320 0.000 0.000 0.276 272 K C 0.840 177.412 176.600 -0.047 0.000 1.023 272 K CA 0.580 56.835 56.287 -0.054 0.000 0.955 272 K CB 0.908 33.356 32.500 -0.088 0.000 0.975 272 K HN 0.238 nan 8.250 nan 0.000 0.471 273 T N 0.856 115.394 114.554 -0.027 0.000 2.780 273 T HA 0.147 4.497 4.350 0.000 0.000 0.294 273 T C -0.569 174.159 174.700 0.047 0.000 0.949 273 T CA -0.783 61.318 62.100 0.001 0.000 1.074 273 T CB 0.583 69.442 68.868 -0.016 0.000 0.910 273 T HN 0.440 nan 8.240 nan 0.000 0.501 274 D N 3.990 124.393 120.400 0.005 0.000 2.347 274 D HA 0.407 5.047 4.640 0.000 0.000 0.235 274 D C -0.748 175.570 176.300 0.030 0.000 1.149 274 D CA -0.171 53.803 54.000 -0.043 0.000 0.850 274 D CB 0.126 40.876 40.800 -0.084 0.000 1.061 274 D HN 0.637 nan 8.370 nan 0.000 0.487 275 Y N -0.573 119.652 120.300 -0.126 0.000 2.638 275 Y HA 0.533 5.083 4.550 0.000 0.000 0.339 275 Y C -0.445 175.419 175.900 -0.059 0.000 1.084 275 Y CA -1.361 56.672 58.100 -0.112 0.000 1.068 275 Y CB 0.630 39.000 38.460 -0.150 0.000 1.294 275 Y HN -0.021 nan 8.280 nan 0.000 0.480 276 T N 3.477 118.062 114.554 0.051 0.000 2.978 276 T HA 0.212 4.562 4.350 0.000 0.000 0.278 276 T C 1.389 176.154 174.700 0.108 0.000 0.945 276 T CA 0.224 62.320 62.100 -0.006 0.000 1.070 276 T CB -0.770 68.112 68.868 0.023 0.000 0.948 276 T HN 0.655 nan 8.240 nan 0.000 0.617 277 I N 2.147 122.599 120.570 -0.196 0.000 2.179 277 I HA -0.072 4.098 4.170 0.000 0.000 0.242 277 I C 0.779 176.994 176.117 0.163 0.000 1.088 277 I CA 1.250 62.552 61.300 0.004 0.000 1.357 277 I CB -0.097 37.908 38.000 0.008 0.000 1.051 277 I HN 0.671 nan 8.210 nan 0.000 0.409 278 Y N -1.791 118.500 120.300 -0.015 0.000 2.705 278 Y HA 0.648 5.198 4.550 0.000 0.000 0.332 278 Y C -1.089 174.777 175.900 -0.057 0.000 1.221 278 Y CA -1.513 56.543 58.100 -0.073 0.000 1.059 278 Y CB 1.026 39.419 38.460 -0.112 0.000 1.298 278 Y HN -0.332 nan 8.280 nan 0.000 0.459 279 T N 2.248 116.881 114.554 0.131 0.000 3.011 279 T HA 0.617 4.967 4.350 0.000 0.000 0.303 279 T C -1.205 173.597 174.700 0.171 0.000 0.997 279 T CA -0.715 61.345 62.100 -0.067 0.000 1.007 279 T CB 1.044 69.626 68.868 -0.476 0.000 1.017 279 T HN 0.940 nan 8.240 nan 0.000 0.443 280 S N 1.464 117.385 115.700 0.368 0.000 2.599 280 S HA 0.963 5.433 4.470 0.000 0.000 0.287 280 S C -0.881 173.887 174.600 0.280 0.000 1.105 280 S CA -1.057 57.394 58.200 0.418 0.000 0.899 280 S CB 2.169 65.587 63.200 0.362 0.000 1.100 280 S HN 1.064 nan 8.310 nan 0.000 0.482 281 A N 1.389 124.252 122.820 0.073 0.000 2.449 281 A HA 0.865 5.185 4.320 0.000 0.000 0.302 281 A C -1.072 176.495 177.584 -0.028 0.000 1.048 281 A CA -0.801 51.184 52.037 -0.088 0.000 0.708 281 A CB 1.398 20.158 19.000 -0.400 0.000 1.274 281 A HN 0.819 nan 8.150 nan 0.000 0.410 282 M N 0.929 120.572 119.600 0.071 0.000 2.518 282 M HA 0.467 4.947 4.480 0.000 0.000 0.300 282 M C -1.000 175.409 176.300 0.182 0.000 1.175 282 M CA -0.172 55.229 55.300 0.169 0.000 0.890 282 M CB 2.360 35.122 32.600 0.270 0.000 1.710 282 M HN 0.721 nan 8.290 nan 0.000 0.453 283 C N 2.211 121.626 119.300 0.192 0.000 2.281 283 C HA 0.780 5.240 4.460 0.000 0.000 0.323 283 C C 1.455 176.511 174.990 0.111 0.000 1.270 283 C CA -0.157 58.947 59.018 0.143 0.000 1.559 283 C CB 0.007 27.843 27.740 0.160 0.000 2.239 283 C HN 1.044 nan 8.230 nan 0.000 0.488 284 A N 4.178 127.052 122.820 0.090 0.000 1.908 284 A HA -0.158 4.162 4.320 0.000 0.000 0.218 284 A C 2.070 179.681 177.584 0.045 0.000 1.181 284 A CA 1.701 53.777 52.037 0.065 0.000 0.627 284 A CB -0.256 18.773 19.000 0.048 0.000 0.818 284 A HN 0.936 nan 8.150 nan 0.000 0.445 285 Q N 0.282 120.106 119.800 0.040 0.000 2.187 285 Q HA -0.081 4.259 4.340 0.000 0.000 0.199 285 Q C 2.171 178.190 176.000 0.031 0.000 0.957 285 Q CA 1.768 57.587 55.803 0.027 0.000 0.857 285 Q CB -0.909 27.842 28.738 0.022 0.000 0.929 285 Q HN 0.769 nan 8.270 nan 0.000 0.453 286 S N 0.411 116.138 115.700 0.044 0.000 2.478 286 S HA 0.083 4.553 4.470 0.000 0.000 0.222 286 S C 0.428 175.049 174.600 0.035 0.000 1.008 286 S CA 0.209 58.433 58.200 0.039 0.000 0.928 286 S CB 0.068 63.299 63.200 0.052 0.000 0.781 286 S HN 0.272 nan 8.310 nan 0.000 0.518 287 K N 0.832 121.263 120.400 0.051 0.000 3.192 287 K HA -0.142 4.178 4.320 0.000 0.000 0.278 287 K C -1.000 175.625 176.600 0.041 0.000 1.164 287 K CA 0.775 57.097 56.287 0.059 0.000 0.816 287 K CB -2.576 29.953 32.500 0.048 0.000 1.256 287 K HN 0.675 nan 8.250 nan 0.000 0.497 288 N N 0.030 118.738 118.700 0.014 0.000 2.473 288 N HA 0.405 5.145 4.740 0.000 0.000 0.291 288 N C -1.009 174.430 175.510 -0.119 0.000 1.083 288 N CA -0.748 52.227 53.050 -0.125 0.000 0.951 288 N CB 0.671 38.993 38.487 -0.275 0.000 1.164 288 N HN 0.158 nan 8.380 nan 0.000 0.480 289 Y N 2.214 122.320 120.300 -0.324 0.000 2.364 289 Y HA 0.392 4.942 4.550 0.000 0.000 0.340 289 Y C -1.396 174.327 175.900 -0.295 0.000 0.975 289 Y CA -0.652 57.353 58.100 -0.157 0.000 1.089 289 Y CB 0.580 39.028 38.460 -0.019 0.000 1.192 289 Y HN 0.460 nan 8.280 nan 0.000 0.454 290 Y N 6.250 126.448 120.300 -0.169 0.000 2.509 290 Y HA 0.649 5.199 4.550 0.000 0.000 0.341 290 Y C -0.918 175.066 175.900 0.141 0.000 1.038 290 Y CA -1.352 56.746 58.100 -0.003 0.000 1.089 290 Y CB 1.678 40.083 38.460 -0.091 0.000 1.241 290 Y HN 0.502 nan 8.280 nan 0.000 0.468 291 F N -0.427 119.674 119.950 0.250 0.000 2.688 291 F HA 0.755 5.282 4.527 0.000 0.000 0.308 291 F C -2.061 173.788 175.800 0.083 0.000 1.117 291 F CA -1.607 56.512 58.000 0.199 0.000 0.976 291 F CB 1.453 40.552 39.000 0.165 0.000 1.291 291 F HN 0.430 nan 8.300 nan 0.000 0.439 292 K N 3.354 123.734 120.400 -0.034 0.000 2.385 292 K HA 0.898 5.218 4.320 0.000 0.000 0.248 292 K C -1.719 174.836 176.600 -0.076 0.000 0.955 292 K CA -1.037 55.124 56.287 -0.210 0.000 0.816 292 K CB 2.899 35.218 32.500 -0.302 0.000 1.250 292 K HN 0.760 nan 8.250 nan 0.000 0.434 293 L N -1.245 119.903 121.223 -0.126 0.000 2.279 293 L HA 0.451 4.791 4.340 0.000 0.000 0.262 293 L C 1.190 178.039 176.870 -0.035 0.000 1.019 293 L CA -1.087 53.686 54.840 -0.112 0.000 0.823 293 L CB 0.022 41.884 42.059 -0.329 0.000 1.358 293 L HN 0.630 nan 8.230 nan 0.000 0.432 294 Y N 0.351 120.631 120.300 -0.032 0.000 2.062 294 Y HA -0.308 4.242 4.550 0.000 0.000 0.276 294 Y C 1.699 177.599 175.900 -0.001 0.000 1.189 294 Y CA 2.389 60.507 58.100 0.031 0.000 1.130 294 Y CB 0.003 38.564 38.460 0.169 0.000 0.959 294 Y HN 0.684 nan 8.280 nan 0.000 0.499 295 D N -0.386 120.116 120.400 0.170 0.000 2.340 295 D HA 0.003 4.643 4.640 0.000 0.000 0.220 295 D C -0.274 176.029 176.300 0.005 0.000 1.039 295 D CA 0.429 54.489 54.000 0.099 0.000 0.866 295 D CB -0.408 40.498 40.800 0.177 0.000 0.913 295 D HN 0.428 nan 8.370 nan 0.000 0.523 296 N N 0.193 118.866 118.700 -0.045 0.000 2.571 296 N HA 0.002 4.742 4.740 0.000 0.000 0.286 296 N C 0.525 175.965 175.510 -0.116 0.000 1.138 296 N CA -0.101 52.908 53.050 -0.067 0.000 0.859 296 N CB 1.100 39.557 38.487 -0.050 0.000 1.414 296 N HN -0.232 nan 8.380 nan 0.000 0.529 297 S N 2.207 117.838 115.700 -0.114 0.000 2.603 297 S HA 0.040 4.511 4.470 0.000 0.000 0.220 297 S C 0.866 175.396 174.600 -0.116 0.000 0.967 297 S CA -0.122 57.999 58.200 -0.133 0.000 0.920 297 S CB 0.025 63.151 63.200 -0.123 0.000 0.773 297 S HN 0.547 nan 8.310 nan 0.000 0.529 298 R N 1.424 121.861 120.500 -0.106 0.000 2.401 298 R HA 0.321 4.661 4.340 0.000 0.000 0.299 298 R C -0.608 175.605 176.300 -0.144 0.000 1.064 298 R CA -0.264 55.777 56.100 -0.098 0.000 1.000 298 R CB 0.195 30.447 30.300 -0.081 0.000 0.973 298 R HN 0.383 nan 8.270 nan 0.000 0.438 299 I N 2.853 123.367 120.570 -0.093 0.000 2.496 299 I HA 0.015 4.185 4.170 0.000 0.000 0.285 299 I C 0.282 176.311 176.117 -0.146 0.000 1.080 299 I CA 0.474 61.730 61.300 -0.073 0.000 1.404 299 I CB 1.492 39.539 38.000 0.078 0.000 1.403 299 I HN 0.517 nan 8.210 nan 0.000 0.539 300 S N 4.597 120.088 115.700 -0.349 0.000 2.501 300 S HA 0.793 5.264 4.470 0.000 0.000 0.301 300 S C -0.396 174.120 174.600 -0.140 0.000 1.096 300 S CA -0.621 57.378 58.200 -0.336 0.000 1.063 300 S CB 1.848 64.650 63.200 -0.663 0.000 1.042 300 S HN 0.704 nan 8.310 nan 0.000 0.494 301 A N 2.443 125.212 122.820 -0.085 0.000 2.365 301 A HA 0.838 5.158 4.320 0.000 0.000 0.318 301 A C -1.107 176.362 177.584 -0.192 0.000 1.091 301 A CA -0.602 51.341 52.037 -0.156 0.000 0.763 301 A CB 1.134 19.987 19.000 -0.244 0.000 1.248 301 A HN 0.603 nan 8.150 nan 0.000 0.442 302 V N 1.345 121.126 119.914 -0.222 0.000 2.604 302 V HA 0.638 4.758 4.120 0.000 0.000 0.305 302 V C 0.230 176.188 176.094 -0.227 0.000 1.043 302 V CA -0.444 61.643 62.300 -0.354 0.000 0.888 302 V CB 2.047 33.515 31.823 -0.592 0.000 0.995 302 V HN 0.996 nan 8.190 nan 0.000 0.429 303 S N 4.124 119.716 115.700 -0.180 0.000 2.433 303 S HA 0.358 4.828 4.470 0.000 0.000 0.310 303 S C 0.585 175.160 174.600 -0.041 0.000 1.097 303 S CA -0.547 57.596 58.200 -0.095 0.000 1.103 303 S CB 1.160 64.320 63.200 -0.065 0.000 0.992 303 S HN 0.667 nan 8.310 nan 0.000 0.469 304 L N 5.788 127.004 121.223 -0.011 0.000 1.994 304 L HA 0.055 4.395 4.340 0.000 0.000 0.208 304 L C 1.958 178.841 176.870 0.023 0.000 1.071 304 L CA 2.003 56.853 54.840 0.017 0.000 0.745 304 L CB -0.689 41.394 42.059 0.038 0.000 0.892 304 L HN 0.702 nan 8.230 nan 0.000 0.431 305 M N -0.146 119.466 119.600 0.020 0.000 2.435 305 M HA -0.054 4.426 4.480 0.000 0.000 0.262 305 M C 2.209 178.521 176.300 0.021 0.000 1.065 305 M CA 1.257 56.570 55.300 0.022 0.000 1.076 305 M CB -1.982 30.630 32.600 0.020 0.000 1.403 305 M HN 0.451 nan 8.290 nan 0.000 0.454 306 A N -0.716 122.115 122.820 0.019 0.000 2.119 306 A HA -0.018 4.303 4.320 0.000 0.000 0.217 306 A C 1.116 178.722 177.584 0.036 0.000 1.153 306 A CA 0.740 52.791 52.037 0.024 0.000 0.692 306 A CB -0.124 18.887 19.000 0.019 0.000 0.799 306 A HN 0.323 nan 8.150 nan 0.000 0.458 307 E N -0.097 120.128 120.200 0.042 0.000 2.267 307 E HA 0.191 4.542 4.350 0.000 0.000 0.258 307 E C -0.794 175.820 176.600 0.024 0.000 1.074 307 E CA -0.881 55.544 56.400 0.041 0.000 0.915 307 E CB 0.316 30.048 29.700 0.053 0.000 1.186 307 E HN 0.267 nan 8.360 nan 0.000 0.439 308 N N 1.055 119.764 118.700 0.015 0.000 2.401 308 N HA 0.047 4.787 4.740 0.000 0.000 0.255 308 N C 0.429 175.943 175.510 0.006 0.000 1.110 308 N CA 0.028 53.085 53.050 0.011 0.000 0.949 308 N CB 0.140 38.631 38.487 0.007 0.000 1.110 308 N HN 0.369 nan 8.380 nan 0.000 0.490 309 L N 2.168 123.399 121.223 0.014 0.000 2.622 309 L HA 0.061 4.401 4.340 0.000 0.000 0.233 309 L C 0.327 177.207 176.870 0.017 0.000 1.156 309 L CA 0.503 55.352 54.840 0.015 0.000 0.866 309 L CB -0.393 41.688 42.059 0.037 0.000 0.980 309 L HN 0.548 nan 8.230 nan 0.000 0.448 310 N N -1.189 117.520 118.700 0.016 0.000 2.204 310 N HA 0.043 4.783 4.740 0.000 0.000 0.219 310 N C 0.104 175.623 175.510 0.015 0.000 1.151 310 N CA -0.197 52.863 53.050 0.017 0.000 0.867 310 N CB 0.568 39.064 38.487 0.014 0.000 1.043 310 N HN 0.093 nan 8.380 nan 0.000 0.516 311 S N 0.654 116.359 115.700 0.009 0.000 2.566 311 S HA -0.037 4.433 4.470 0.000 0.000 0.280 311 S C 1.227 175.848 174.600 0.034 0.000 1.343 311 S CA -0.163 58.042 58.200 0.008 0.000 1.036 311 S CB 0.900 64.095 63.200 -0.009 0.000 0.866 311 S HN 0.256 nan 8.310 nan 0.000 0.526 312 Q N 0.501 120.321 119.800 0.034 0.000 2.187 312 Q HA 0.028 4.369 4.340 0.000 0.000 0.199 312 Q C -0.207 175.876 176.000 0.139 0.000 0.957 312 Q CA 0.849 56.683 55.803 0.053 0.000 0.857 312 Q CB 0.019 28.764 28.738 0.012 0.000 0.929 312 Q HN 0.652 nan 8.270 nan 0.000 0.453 313 D N 0.379 120.834 120.400 0.091 0.000 2.326 313 D HA 0.251 4.891 4.640 0.000 0.000 0.251 313 D C -0.321 175.964 176.300 -0.024 0.000 1.023 313 D CA -0.640 53.422 54.000 0.104 0.000 0.966 313 D CB 1.452 42.267 40.800 0.025 0.000 1.156 313 D HN -0.106 nan 8.370 nan 0.000 0.494 314 L N 1.075 122.221 121.223 -0.128 0.000 2.416 314 L HA 0.183 4.523 4.340 0.000 0.000 0.272 314 L C 0.026 176.758 176.870 -0.231 0.000 1.161 314 L CA 0.251 54.905 54.840 -0.311 0.000 0.845 314 L CB 0.183 42.027 42.059 -0.359 0.000 1.119 314 L HN 0.232 nan 8.230 nan 0.000 0.464 315 I N 3.032 123.454 120.570 -0.246 0.000 2.328 315 I HA 0.277 4.447 4.170 0.000 0.000 0.287 315 I C 0.300 176.182 176.117 -0.392 0.000 1.012 315 I CA -0.306 60.826 61.300 -0.280 0.000 1.195 315 I CB 1.089 38.971 38.000 -0.196 0.000 1.350 315 I HN 0.648 nan 8.210 nan 0.000 0.464 316 T N 2.619 116.876 114.554 -0.495 0.000 2.918 316 T HA 0.714 5.064 4.350 0.000 0.000 0.286 316 T C -0.680 173.583 174.700 -0.727 0.000 1.026 316 T CA -0.580 61.246 62.100 -0.456 0.000 1.031 316 T CB 1.281 69.983 68.868 -0.276 0.000 1.046 316 T HN 0.154 nan 8.240 nan 0.000 0.479 317 F N 0.544 120.452 119.950 -0.069 0.000 2.539 317 F HA 0.557 5.084 4.527 0.000 0.000 0.328 317 F C 0.301 176.118 175.800 0.028 0.000 1.148 317 F CA -1.093 56.910 58.000 0.006 0.000 0.940 317 F CB 1.852 40.889 39.000 0.061 0.000 1.194 317 F HN 0.527 nan 8.300 nan 0.000 0.438 318 E N 1.756 122.071 120.200 0.192 0.000 2.374 318 E HA 0.208 4.558 4.350 0.000 0.000 0.260 318 E C -1.117 175.715 176.600 0.388 0.000 1.101 318 E CA -0.227 56.274 56.400 0.168 0.000 0.907 318 E CB 0.608 30.369 29.700 0.102 0.000 1.014 318 E HN 0.321 nan 8.360 nan 0.000 0.427 319 W N 1.489 122.861 121.300 0.120 0.000 2.261 319 W HA 0.192 4.852 4.660 0.000 0.000 0.323 319 W C -0.036 176.590 176.519 0.178 0.000 1.243 319 W CA -0.467 57.000 57.345 0.205 0.000 1.210 319 W CB 0.395 29.950 29.460 0.159 0.000 1.149 319 W HN 0.333 nan 8.180 nan 0.000 0.562 320 D N 2.231 122.868 120.400 0.395 0.000 2.472 320 D HA 0.158 4.798 4.640 0.000 0.000 0.234 320 D C 0.837 177.253 176.300 0.193 0.000 1.088 320 D CA -0.479 53.663 54.000 0.238 0.000 0.882 320 D CB 0.432 41.328 40.800 0.159 0.000 1.037 320 D HN 0.193 nan 8.370 nan 0.000 0.520 321 R N 1.821 122.454 120.500 0.221 0.000 2.346 321 R HA 0.073 4.413 4.340 0.000 0.000 0.199 321 R C 0.371 176.747 176.300 0.126 0.000 1.015 321 R CA 0.348 56.563 56.100 0.192 0.000 1.058 321 R CB 0.088 30.534 30.300 0.243 0.000 0.921 321 R HN 0.118 nan 8.270 nan 0.000 0.475 322 K N 0.411 120.868 120.400 0.096 0.000 2.118 322 K HA 0.107 4.427 4.320 0.000 0.000 0.267 322 K C -0.511 176.112 176.600 0.038 0.000 0.991 322 K CA -0.718 55.608 56.287 0.065 0.000 0.916 322 K CB 1.539 34.074 32.500 0.057 0.000 1.041 322 K HN -0.137 nan 8.250 nan 0.000 0.455 323 Q N 1.971 121.786 119.800 0.024 0.000 2.286 323 Q HA -0.031 4.309 4.340 0.000 0.000 0.265 323 Q C -0.641 175.357 176.000 -0.003 0.000 1.080 323 Q CA 0.430 56.233 55.803 0.000 0.000 0.906 323 Q CB 0.243 28.978 28.738 -0.005 0.000 1.227 323 Q HN 0.239 nan 8.270 nan 0.000 0.409 324 D N 5.273 125.665 120.400 -0.014 0.000 2.608 324 D HA 0.058 4.698 4.640 0.000 0.000 0.224 324 D C -0.372 175.919 176.300 -0.015 0.000 1.123 324 D CA -0.226 53.767 54.000 -0.012 0.000 1.030 324 D CB -0.236 40.552 40.800 -0.020 0.000 1.093 324 D HN 0.448 nan 8.370 nan 0.000 0.497 325 I N 1.641 122.205 120.570 -0.010 0.000 2.556 325 I HA 0.062 4.232 4.170 0.000 0.000 0.284 325 I C 0.988 177.102 176.117 -0.006 0.000 1.114 325 I CA -0.100 61.194 61.300 -0.010 0.000 1.418 325 I CB 0.234 38.230 38.000 -0.006 0.000 1.394 325 I HN 0.072 nan 8.210 nan 0.000 0.552 326 K N 7.109 127.504 120.400 -0.008 0.000 2.227 326 K HA 0.228 4.548 4.320 0.000 0.000 0.280 326 K C -0.409 176.189 176.600 -0.004 0.000 1.041 326 K CA -0.537 55.746 56.287 -0.005 0.000 0.905 326 K CB 0.807 33.303 32.500 -0.007 0.000 1.068 326 K HN 0.557 nan 8.250 nan 0.000 0.470 327 Q N 4.688 124.487 119.800 -0.001 0.000 2.296 327 Q HA 0.109 4.449 4.340 0.000 0.000 0.257 327 Q C 0.410 176.409 176.000 -0.001 0.000 0.942 327 Q CA -0.412 55.390 55.803 -0.001 0.000 0.939 327 Q CB 1.256 29.995 28.738 0.001 0.000 1.198 327 Q HN 0.508 nan 8.270 nan 0.000 0.429 328 L N 1.873 123.095 121.223 -0.002 0.000 2.209 328 L HA -0.040 4.300 4.340 0.000 0.000 0.207 328 L C 0.655 177.524 176.870 -0.001 0.000 1.094 328 L CA 1.343 56.182 54.840 -0.002 0.000 0.790 328 L CB -0.396 41.661 42.059 -0.003 0.000 0.932 328 L HN 0.724 nan 8.230 nan 0.000 0.447 329 N N -2.132 116.568 118.700 -0.000 0.000 3.102 329 N HA 0.123 4.864 4.740 0.000 0.000 0.299 329 N C -0.488 175.022 175.510 0.001 0.000 1.482 329 N CA -0.789 52.261 53.050 0.000 0.000 0.785 329 N CB 0.391 38.877 38.487 -0.000 0.000 1.680 329 N HN -0.138 nan 8.380 nan 0.000 0.594 330 Q N 0.648 120.449 119.800 0.001 0.000 2.489 330 Q HA 0.294 4.634 4.340 0.000 0.000 0.231 330 Q C -0.516 175.485 176.000 0.002 0.000 1.273 330 Q CA -0.298 55.506 55.803 0.002 0.000 0.898 330 Q CB -0.370 28.370 28.738 0.003 0.000 1.545 330 Q HN 0.419 nan 8.270 nan 0.000 0.538 331 V N 2.506 122.421 119.914 0.002 0.000 3.319 331 V HA -0.013 4.107 4.120 0.000 0.000 0.303 331 V C 0.860 176.956 176.094 0.003 0.000 1.094 331 V CA -0.228 62.073 62.300 0.002 0.000 1.106 331 V CB 0.965 32.789 31.823 0.001 0.000 1.099 331 V HN 0.688 nan 8.190 nan 0.000 0.476 332 N N 0.165 118.866 118.700 0.003 0.000 2.320 332 N HA 0.201 4.941 4.740 0.000 0.000 0.237 332 N C -0.102 175.411 175.510 0.005 0.000 1.129 332 N CA -0.074 52.978 53.050 0.004 0.000 0.854 332 N CB -0.192 38.297 38.487 0.004 0.000 1.083 332 N HN 0.528 nan 8.380 nan 0.000 0.504 333 V N 0.495 120.413 119.914 0.006 0.000 5.720 333 V HA -0.297 3.823 4.120 0.000 0.000 0.167 333 V C 0.127 176.226 176.094 0.008 0.000 0.719 333 V CA 0.977 63.282 62.300 0.007 0.000 0.518 333 V CB -1.374 30.454 31.823 0.009 0.000 0.203 333 V HN 0.413 nan 8.190 nan 0.000 0.402 334 M N 0.000 119.604 119.600 0.007 0.000 2.572 334 M HA 0.000 4.480 4.480 0.000 0.000 0.227 334 M CA 0.000 55.305 55.300 0.008 0.000 0.988 334 M CB 0.000 32.604 32.600 0.007 0.000 1.302 334 M HN 0.000 nan 8.290 nan 0.000 0.411