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_B 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 0.000 175.018 174.990 0.047 0.000 1.270 1 C CA 0.000 59.025 59.018 0.012 0.000 1.963 1 C CB 0.000 27.737 27.740 -0.006 0.000 2.134 2 S N 0.694 116.400 115.700 0.010 0.000 2.568 2 S HA 0.994 5.464 4.470 -0.000 0.000 0.293 2 S C -0.618 173.958 174.600 -0.040 0.000 1.089 2 S CA -0.392 57.807 58.200 -0.000 0.000 0.945 2 S CB 1.947 65.147 63.200 0.000 0.000 1.077 2 S HN 1.620 nan 8.310 nan 0.000 0.485 3 S N 1.106 116.767 115.700 -0.064 0.000 2.543 3 S HA 0.786 5.256 4.470 -0.000 0.000 0.274 3 S C -1.335 173.203 174.600 -0.103 0.000 1.149 3 S CA -0.965 57.169 58.200 -0.110 0.000 0.866 3 S CB 0.634 63.887 63.200 0.088 0.000 1.111 3 S HN 1.166 nan 8.310 nan 0.000 0.457 4 L N -0.513 120.594 121.223 -0.193 0.000 2.720 4 L HA 1.005 5.345 4.340 -0.000 0.000 0.261 4 L C -1.031 175.816 176.870 -0.039 0.000 1.046 4 L CA -0.801 53.991 54.840 -0.080 0.000 0.886 4 L CB 1.558 43.549 42.059 -0.114 0.000 1.493 4 L HN 1.045 nan 8.230 nan 0.000 0.407 5 S N 1.311 117.047 115.700 0.059 0.000 2.549 5 S HA 0.887 5.357 4.470 -0.000 0.000 0.280 5 S C -0.675 173.943 174.600 0.029 0.000 1.109 5 S CA -0.621 57.644 58.200 0.109 0.000 0.905 5 S CB 2.049 65.391 63.200 0.236 0.000 1.081 5 S HN 1.159 nan 8.310 nan 0.000 0.477 6 I N -0.858 119.720 120.570 0.013 0.000 3.206 6 I HA 0.831 5.001 4.170 -0.000 0.000 0.313 6 I C -0.981 175.136 176.117 0.000 0.000 1.103 6 I CA -1.338 59.957 61.300 -0.008 0.000 0.985 6 I CB 1.840 39.822 38.000 -0.030 0.000 1.240 6 I HN 0.887 nan 8.210 nan 0.000 0.464 7 R N 1.730 122.226 120.500 -0.008 0.000 2.480 7 R HA 0.593 4.933 4.340 -0.000 0.000 0.306 7 R C -0.262 176.030 176.300 -0.013 0.000 0.958 7 R CA -0.055 56.042 56.100 -0.004 0.000 0.861 7 R CB 1.221 31.520 30.300 -0.002 0.000 1.171 7 R HN 1.030 nan 8.270 nan 0.000 0.445 8 T N -0.394 114.151 114.554 -0.014 0.000 2.810 8 T HA 0.151 4.501 4.350 -0.000 0.000 0.277 8 T C 1.064 175.756 174.700 -0.013 0.000 0.973 8 T CA 0.092 62.181 62.100 -0.019 0.000 0.949 8 T CB 1.054 69.908 68.868 -0.024 0.000 1.075 8 T HN 0.666 nan 8.240 nan 0.000 0.537 9 T N -2.659 111.887 114.554 -0.013 0.000 3.113 9 T HA 0.079 4.429 4.350 -0.000 0.000 0.256 9 T C 1.128 175.824 174.700 -0.007 0.000 1.131 9 T CA 0.346 62.441 62.100 -0.009 0.000 1.074 9 T CB -0.337 68.526 68.868 -0.008 0.000 0.944 9 T HN 0.561 nan 8.240 nan 0.000 0.516 10 D N 1.685 122.080 120.400 -0.007 0.000 2.363 10 D HA 0.022 4.662 4.640 -0.000 0.000 0.220 10 D C 0.165 176.464 176.300 -0.002 0.000 0.994 10 D CA 0.272 54.269 54.000 -0.005 0.000 0.890 10 D CB -0.254 40.542 40.800 -0.007 0.000 0.906 10 D HN 0.310 nan 8.370 nan 0.000 0.530 11 D N -0.104 120.295 120.400 -0.001 0.000 2.873 11 D HA -0.177 4.463 4.640 -0.000 0.000 0.228 11 D C -0.182 176.121 176.300 0.004 0.000 1.122 11 D CA 0.635 54.636 54.000 0.001 0.000 0.758 11 D CB -1.206 39.596 40.800 0.002 0.000 1.094 11 D HN 0.357 nan 8.370 nan 0.000 0.434 12 K N 0.135 120.537 120.400 0.003 0.000 2.207 12 K HA 0.543 4.863 4.320 -0.000 0.000 0.255 12 K C -0.304 176.303 176.600 0.011 0.000 0.941 12 K CA -0.445 55.847 56.287 0.009 0.000 0.825 12 K CB 1.727 34.231 32.500 0.007 0.000 1.119 12 K HN -0.159 nan 8.250 nan 0.000 0.430 13 S N 2.469 118.183 115.700 0.024 0.000 2.451 13 S HA 0.530 5.000 4.470 -0.000 0.000 0.301 13 S C -1.015 173.618 174.600 0.055 0.000 1.116 13 S CA -0.717 57.505 58.200 0.036 0.000 1.093 13 S CB 0.565 63.790 63.200 0.041 0.000 1.017 13 S HN 0.294 nan 8.310 nan 0.000 0.482 14 L N 3.058 124.314 121.223 0.055 0.000 2.370 14 L HA 0.702 5.042 4.340 -0.000 0.000 0.266 14 L C -0.942 176.007 176.870 0.131 0.000 1.002 14 L CA -0.518 54.361 54.840 0.066 0.000 0.818 14 L CB 1.624 43.667 42.059 -0.025 0.000 1.325 14 L HN 0.675 nan 8.230 nan 0.000 0.418 15 F N 1.941 121.892 119.950 0.002 0.000 2.565 15 F HA 0.896 5.423 4.527 -0.000 0.000 0.313 15 F C -0.770 175.040 175.800 0.017 0.000 1.091 15 F CA -0.509 57.497 58.000 0.010 0.000 0.915 15 F CB 1.659 40.678 39.000 0.032 0.000 1.208 15 F HN 0.543 nan 8.300 nan 0.000 0.453 16 A N 4.763 126.935 122.820 -1.079 0.000 2.515 16 A HA 0.967 5.287 4.320 -0.000 0.000 0.296 16 A C -1.462 175.581 177.584 -0.901 0.000 1.094 16 A CA -0.917 50.677 52.037 -0.738 0.000 0.718 16 A CB 1.920 20.761 19.000 -0.265 0.000 1.307 16 A HN 1.010 nan 8.150 nan 0.000 0.408 17 R N -0.893 119.378 120.500 -0.381 0.000 2.680 17 R HA 0.723 5.063 4.340 -0.000 0.000 0.269 17 R C -0.891 175.350 176.300 -0.099 0.000 1.026 17 R CA 0.097 56.081 56.100 -0.193 0.000 0.889 17 R CB 0.538 30.812 30.300 -0.043 0.000 1.241 17 R HN 0.822 nan 8.270 nan 0.000 0.463 18 T N -0.603 113.872 114.554 -0.131 0.000 2.895 18 T HA 0.612 4.962 4.350 -0.000 0.000 0.283 18 T C -0.191 174.332 174.700 -0.295 0.000 1.014 18 T CA -0.893 61.085 62.100 -0.204 0.000 1.037 18 T CB 1.295 70.082 68.868 -0.135 0.000 1.006 18 T HN 0.672 nan 8.240 nan 0.000 0.468 19 M N 3.052 122.360 119.600 -0.487 0.000 2.023 19 M HA 0.383 4.863 4.480 -0.000 0.000 0.325 19 M C -1.780 174.339 176.300 -0.301 0.000 0.963 19 M CA -0.432 54.583 55.300 -0.475 0.000 0.928 19 M CB 0.580 32.660 32.600 -0.865 0.000 1.429 19 M HN 0.464 nan 8.290 nan 0.000 0.404 20 D N 5.666 125.952 120.400 -0.190 0.000 2.427 20 D HA 0.392 5.032 4.640 -0.000 0.000 0.226 20 D C -1.309 174.951 176.300 -0.068 0.000 1.076 20 D CA 0.269 54.171 54.000 -0.163 0.000 0.849 20 D CB 0.769 41.499 40.800 -0.116 0.000 1.052 20 D HN 0.429 nan 8.370 nan 0.000 0.515 21 F N 0.286 120.003 119.950 -0.388 0.000 2.650 21 F HA 0.242 4.769 4.527 -0.000 0.000 0.320 21 F C 1.406 177.015 175.800 -0.319 0.000 1.091 21 F CA -0.937 56.863 58.000 -0.335 0.000 0.962 21 F CB 1.689 40.518 39.000 -0.285 0.000 1.363 21 F HN 0.097 nan 8.300 nan 0.000 0.482 22 T N -0.276 113.838 114.554 -0.734 0.000 3.081 22 T HA 0.238 4.588 4.350 -0.000 0.000 0.250 22 T C 0.303 174.888 174.700 -0.192 0.000 1.100 22 T CA 0.211 62.056 62.100 -0.425 0.000 1.038 22 T CB -0.036 68.526 68.868 -0.509 0.000 0.962 22 T HN 0.492 nan 8.240 nan 0.000 0.516 23 M N 0.778 120.319 119.600 -0.099 0.000 2.520 23 M HA 0.462 4.942 4.480 -0.000 0.000 0.283 23 M C -2.307 174.126 176.300 0.221 0.000 1.237 23 M CA -0.375 54.989 55.300 0.107 0.000 0.885 23 M CB 2.602 35.260 32.600 0.096 0.000 1.727 23 M HN -0.069 nan 8.290 nan 0.000 0.468 24 E N 4.167 124.477 120.200 0.183 0.000 2.173 24 E HA 0.405 4.755 4.350 -0.000 0.000 0.249 24 E C -2.317 174.339 176.600 0.093 0.000 0.923 24 E CA -1.698 54.810 56.400 0.179 0.000 0.754 24 E CB 0.794 30.644 29.700 0.250 0.000 1.177 24 E HN 0.450 nan 8.360 nan 0.000 0.430 25 P HA 0.027 nan 4.420 nan 0.000 0.269 25 P C -0.633 176.636 177.300 -0.052 0.000 1.215 25 P CA -0.385 62.731 63.100 0.026 0.000 0.780 25 P CB 0.650 32.371 31.700 0.035 0.000 0.898 26 D N 0.866 121.212 120.400 -0.090 0.000 2.434 26 D HA 0.182 4.822 4.640 -0.000 0.000 0.252 26 D C -0.018 176.145 176.300 -0.230 0.000 1.185 26 D CA 0.506 54.385 54.000 -0.203 0.000 0.886 26 D CB -0.257 40.442 40.800 -0.168 0.000 1.148 26 D HN 0.164 nan 8.370 nan 0.000 0.483 27 S N 1.955 117.379 115.700 -0.460 0.000 2.570 27 S HA 0.756 5.226 4.470 -0.000 0.000 0.286 27 S C -0.125 174.022 174.600 -0.755 0.000 1.099 27 S CA -1.109 56.838 58.200 -0.420 0.000 0.913 27 S CB 2.734 65.881 63.200 -0.089 0.000 1.085 27 S HN 0.553 nan 8.310 nan 0.000 0.480 28 K N -0.783 119.342 120.400 -0.460 0.000 2.571 28 K HA 0.551 4.871 4.320 -0.000 0.000 0.289 28 K C -1.301 175.172 176.600 -0.211 0.000 1.028 28 K CA -0.865 55.219 56.287 -0.339 0.000 0.895 28 K CB 1.131 33.479 32.500 -0.253 0.000 1.534 28 K HN 0.515 nan 8.250 nan 0.000 0.421 29 V N 1.248 121.086 119.914 -0.127 0.000 2.461 29 V HA 0.508 4.628 4.120 -0.000 0.000 0.275 29 V C -0.467 175.585 176.094 -0.071 0.000 1.047 29 V CA -0.469 61.714 62.300 -0.195 0.000 0.955 29 V CB -0.018 31.644 31.823 -0.268 0.000 0.988 29 V HN 0.631 nan 8.190 nan 0.000 0.471 30 I N 6.936 127.394 120.570 -0.186 0.000 2.404 30 I HA 0.481 4.651 4.170 -0.000 0.000 0.293 30 I C -0.220 175.777 176.117 -0.200 0.000 0.992 30 I CA -0.594 60.591 61.300 -0.192 0.000 1.149 30 I CB 1.916 39.768 38.000 -0.248 0.000 1.315 30 I HN 0.475 nan 8.210 nan 0.000 0.446 31 I N 6.308 126.762 120.570 -0.193 0.000 2.321 31 I HA 0.315 4.485 4.170 -0.000 0.000 0.291 31 I C -0.477 175.379 176.117 -0.435 0.000 0.998 31 I CA -0.754 60.404 61.300 -0.236 0.000 1.227 31 I CB 1.794 39.738 38.000 -0.092 0.000 1.368 31 I HN 0.202 nan 8.210 nan 0.000 0.466 32 V N 8.808 128.301 119.914 -0.702 0.000 2.347 32 V HA 0.321 4.441 4.120 -0.000 0.000 0.280 32 V C -2.058 173.692 176.094 -0.573 0.000 1.021 32 V CA -1.643 60.141 62.300 -0.859 0.000 0.847 32 V CB 1.385 32.415 31.823 -1.321 0.000 0.990 32 V HN 0.581 nan 8.190 nan 0.000 0.444 33 P HA 0.320 nan 4.420 nan 0.000 0.279 33 P C -0.403 176.887 177.300 -0.017 0.000 1.252 33 P CA -0.737 62.292 63.100 -0.118 0.000 0.811 33 P CB 0.834 32.505 31.700 -0.049 0.000 1.035 34 R N 1.396 121.912 120.500 0.026 0.000 2.697 34 R HA -0.047 4.293 4.340 -0.000 0.000 0.265 34 R C 0.527 176.860 176.300 0.054 0.000 1.009 34 R CA 0.470 56.602 56.100 0.053 0.000 1.099 34 R CB -0.902 29.425 30.300 0.045 0.000 0.965 34 R HN 0.574 nan 8.270 nan 0.000 0.428 35 N N -0.168 118.557 118.700 0.042 0.000 2.735 35 N HA -0.295 4.445 4.740 -0.000 0.000 0.248 35 N C -0.120 175.410 175.510 0.034 0.000 1.083 35 N CA 0.687 53.748 53.050 0.018 0.000 0.703 35 N CB -1.101 37.380 38.487 -0.009 0.000 1.005 35 N HN 0.644 nan 8.380 nan 0.000 0.550 36 Y N 0.994 121.267 120.300 -0.045 0.000 2.269 36 Y HA 0.164 4.714 4.550 -0.000 0.000 0.294 36 Y C 1.475 177.345 175.900 -0.050 0.000 1.120 36 Y CA 1.732 59.798 58.100 -0.057 0.000 1.159 36 Y CB 0.291 38.701 38.460 -0.083 0.000 1.024 36 Y HN 0.307 nan 8.280 nan 0.000 0.532 37 G N 1.498 110.332 108.800 0.057 0.000 3.039 37 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.686 37 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.686 37 G C -1.353 173.566 174.900 0.032 0.000 1.066 37 G CA -0.324 44.762 45.100 -0.022 0.000 0.774 37 G HN 0.196 nan 8.290 nan 0.000 0.591 38 I N 2.791 123.351 120.570 -0.017 0.000 2.498 38 I HA 0.469 4.639 4.170 -0.000 0.000 0.290 38 I C 0.857 176.827 176.117 -0.245 0.000 1.032 38 I CA -1.147 60.092 61.300 -0.102 0.000 1.073 38 I CB 1.727 39.680 38.000 -0.078 0.000 1.251 38 I HN 0.542 nan 8.210 nan 0.000 0.426 39 R N 3.130 123.387 120.500 -0.405 0.000 2.784 39 R HA 0.110 4.450 4.340 -0.000 0.000 0.266 39 R C 0.573 176.566 176.300 -0.512 0.000 1.044 39 R CA -0.365 55.484 56.100 -0.420 0.000 1.151 39 R CB 1.015 31.074 30.300 -0.402 0.000 1.037 39 R HN 0.438 nan 8.270 nan 0.000 0.478 40 L N 0.916 121.997 121.223 -0.237 0.000 2.362 40 L HA 0.235 4.575 4.340 -0.000 0.000 0.204 40 L C -0.097 176.791 176.870 0.031 0.000 1.060 40 L CA 1.110 55.873 54.840 -0.128 0.000 0.827 40 L CB 0.098 42.133 42.059 -0.040 0.000 1.027 40 L HN 0.277 nan 8.230 nan 0.000 0.474 41 L N -1.044 120.211 121.223 0.054 0.000 2.370 41 L HA 0.345 4.685 4.340 -0.000 0.000 0.266 41 L C 0.883 177.854 176.870 0.169 0.000 1.002 41 L CA -0.116 54.801 54.840 0.129 0.000 0.818 41 L CB 1.643 43.746 42.059 0.074 0.000 1.325 41 L HN -0.026 nan 8.230 nan 0.000 0.418 42 E N 0.732 121.050 120.200 0.198 0.000 2.299 42 E HA 0.005 4.355 4.350 -0.000 0.000 0.193 42 E C 0.702 177.355 176.600 0.088 0.000 0.998 42 E CA 1.221 57.725 56.400 0.174 0.000 0.851 42 E CB 0.317 30.094 29.700 0.127 0.000 0.795 42 E HN 0.443 nan 8.360 nan 0.000 0.492 43 K N -0.044 120.396 120.400 0.066 0.000 2.397 43 K HA 0.234 4.554 4.320 -0.000 0.000 0.202 43 K C -0.380 176.242 176.600 0.036 0.000 1.022 43 K CA 0.023 56.337 56.287 0.045 0.000 1.141 43 K CB 0.756 33.279 32.500 0.039 0.000 0.857 43 K HN -0.010 nan 8.250 nan 0.000 0.514 44 E N 0.312 120.535 120.200 0.038 0.000 2.317 44 E HA 0.101 4.451 4.350 -0.000 0.000 0.270 44 E C -0.695 175.912 176.600 0.013 0.000 0.885 44 E CA -0.449 55.965 56.400 0.024 0.000 0.760 44 E CB 1.457 31.173 29.700 0.027 0.000 1.227 44 E HN 0.136 nan 8.360 nan 0.000 0.434 45 N N 0.055 118.756 118.700 0.002 0.000 2.270 45 N HA 0.045 4.785 4.740 -0.000 0.000 0.198 45 N C -0.055 175.441 175.510 -0.024 0.000 1.117 45 N CA -0.153 52.889 53.050 -0.012 0.000 0.845 45 N CB 0.259 38.739 38.487 -0.012 0.000 0.980 45 N HN 0.012 nan 8.380 nan 0.000 0.486 46 V N 1.067 120.971 119.914 -0.018 0.000 2.540 46 V HA 0.050 4.170 4.120 -0.000 0.000 0.297 46 V C 0.201 176.267 176.094 -0.046 0.000 1.024 46 V CA -0.236 62.051 62.300 -0.023 0.000 1.105 46 V CB 0.919 32.740 31.823 -0.003 0.000 0.938 46 V HN 0.059 nan 8.190 nan 0.000 0.482 47 V N 6.628 126.510 119.914 -0.053 0.000 2.409 47 V HA 0.420 4.540 4.120 -0.000 0.000 0.291 47 V C -0.087 175.973 176.094 -0.057 0.000 1.020 47 V CA -0.633 61.622 62.300 -0.075 0.000 0.848 47 V CB 1.758 33.529 31.823 -0.087 0.000 0.990 47 V HN 0.586 nan 8.190 nan 0.000 0.430 48 I N 4.650 125.186 120.570 -0.056 0.000 2.342 48 I HA 0.252 4.422 4.170 -0.000 0.000 0.291 48 I C 0.596 176.693 176.117 -0.033 0.000 1.010 48 I CA -0.110 61.172 61.300 -0.030 0.000 1.308 48 I CB 0.940 38.937 38.000 -0.004 0.000 1.400 48 I HN 0.612 nan 8.210 nan 0.000 0.488 49 N N 7.012 125.692 118.700 -0.033 0.000 2.497 49 N HA 0.023 4.763 4.740 -0.000 0.000 0.271 49 N C -0.499 174.997 175.510 -0.023 0.000 1.142 49 N CA -0.299 52.732 53.050 -0.032 0.000 0.965 49 N CB 0.796 39.257 38.487 -0.043 0.000 1.077 49 N HN 0.597 nan 8.380 nan 0.000 0.462 50 N N 2.471 121.177 118.700 0.011 0.000 2.422 50 N HA 0.053 4.793 4.740 -0.000 0.000 0.264 50 N C 0.265 175.743 175.510 -0.053 0.000 1.063 50 N CA -0.393 52.669 53.050 0.019 0.000 0.959 50 N CB 1.319 39.901 38.487 0.159 0.000 1.087 50 N HN 0.307 nan 8.380 nan 0.000 0.483 51 S N 1.722 117.292 115.700 -0.216 0.000 2.383 51 S HA -0.066 4.404 4.470 -0.000 0.000 0.227 51 S C -0.078 174.282 174.600 -0.400 0.000 1.026 51 S CA 1.007 58.949 58.200 -0.431 0.000 0.981 51 S CB -0.378 62.315 63.200 -0.844 0.000 0.818 51 S HN 0.655 nan 8.310 nan 0.000 0.472 52 Y N 0.406 120.770 120.300 0.107 0.000 2.487 52 Y HA 0.707 5.257 4.550 -0.000 0.000 0.337 52 Y C 0.283 176.309 175.900 0.210 0.000 1.076 52 Y CA -2.002 56.177 58.100 0.132 0.000 1.115 52 Y CB 0.586 39.117 38.460 0.119 0.000 1.235 52 Y HN 0.035 nan 8.280 nan 0.000 0.468 53 A N 2.882 125.890 122.820 0.313 0.000 2.340 53 A HA 0.761 5.081 4.320 -0.000 0.000 0.268 53 A C -1.018 176.727 177.584 0.267 0.000 1.100 53 A CA -0.189 51.936 52.037 0.147 0.000 0.803 53 A CB -0.260 18.772 19.000 0.053 0.000 1.043 53 A HN 0.690 nan 8.150 nan 0.000 0.488 54 F N -0.372 119.597 119.950 0.032 0.000 2.668 54 F HA 0.684 5.210 4.527 -0.000 0.000 0.309 54 F C -1.160 174.624 175.800 -0.026 0.000 1.117 54 F CA -1.268 56.743 58.000 0.019 0.000 0.951 54 F CB 1.208 40.232 39.000 0.038 0.000 1.323 54 F HN 0.568 nan 8.300 nan 0.000 0.451 55 V N 1.509 121.515 119.914 0.154 0.000 2.735 55 V HA 1.025 5.145 4.120 -0.000 0.000 0.310 55 V C -0.454 175.569 176.094 -0.118 0.000 1.061 55 V CA 0.362 62.644 62.300 -0.030 0.000 0.913 55 V CB 1.340 33.143 31.823 -0.033 0.000 1.005 55 V HN 1.713 nan 8.190 nan 0.000 0.428 56 G N 4.662 113.224 108.800 -0.396 0.000 2.427 56 G HA2 0.448 4.408 3.960 -0.000 0.000 0.306 56 G HA3 0.448 4.408 3.960 -0.000 0.000 0.306 56 G C -1.749 172.746 174.900 -0.674 0.000 1.280 56 G CA -0.764 43.909 45.100 -0.711 0.000 0.837 56 G HN 0.873 nan 8.290 nan 0.000 0.482 57 M N 0.764 120.136 119.600 -0.380 0.000 2.209 57 M HA 0.705 5.185 4.480 -0.000 0.000 0.355 57 M C 0.388 176.368 176.300 -0.533 0.000 1.171 57 M CA 0.611 55.734 55.300 -0.296 0.000 1.069 57 M CB 1.261 33.800 32.600 -0.102 0.000 1.622 57 M HN 1.237 nan 8.290 nan 0.000 0.459 58 G N 0.916 109.267 108.800 -0.750 0.000 2.634 58 G HA2 0.585 4.545 3.960 -0.000 0.000 0.309 58 G HA3 0.585 4.545 3.960 -0.000 0.000 0.309 58 G C -1.970 172.506 174.900 -0.706 0.000 1.299 58 G CA -0.564 43.840 45.100 -1.159 0.000 0.798 58 G HN 0.688 nan 8.290 nan 0.000 0.490 59 S N -1.636 113.805 115.700 -0.431 0.000 2.536 59 S HA 0.631 5.101 4.470 -0.000 0.000 0.298 59 S C 0.664 175.193 174.600 -0.117 0.000 1.083 59 S CA 0.503 58.602 58.200 -0.168 0.000 0.995 59 S CB 1.695 64.892 63.200 -0.006 0.000 1.058 59 S HN 1.465 nan 8.310 nan 0.000 0.488 60 T N -0.081 114.414 114.554 -0.097 0.000 3.174 60 T HA 0.312 4.662 4.350 -0.000 0.000 0.269 60 T C 0.042 174.724 174.700 -0.029 0.000 1.017 60 T CA -0.264 61.799 62.100 -0.063 0.000 0.899 60 T CB -0.081 68.736 68.868 -0.086 0.000 1.077 60 T HN 0.465 nan 8.240 nan 0.000 0.552 61 D N 1.853 122.237 120.400 -0.027 0.000 2.347 61 D HA 0.199 4.838 4.640 -0.000 0.000 0.215 61 D C 1.153 177.455 176.300 0.003 0.000 0.976 61 D CA 0.375 54.366 54.000 -0.016 0.000 0.884 61 D CB 0.226 41.014 40.800 -0.021 0.000 0.915 61 D HN 0.736 nan 8.370 nan 0.000 0.526 62 I N -3.709 116.874 120.570 0.023 0.000 3.540 62 I HA 0.301 4.471 4.170 -0.000 0.000 0.288 62 I C 1.412 177.589 176.117 0.101 0.000 1.169 62 I CA -0.820 60.511 61.300 0.051 0.000 1.038 62 I CB 0.660 38.679 38.000 0.031 0.000 1.338 62 I HN -0.405 nan 8.210 nan 0.000 0.507 63 T N 0.707 115.343 114.554 0.137 0.000 2.597 63 T HA -0.101 4.249 4.350 -0.000 0.000 0.267 63 T C 0.904 175.685 174.700 0.135 0.000 1.053 63 T CA 1.700 63.873 62.100 0.120 0.000 1.165 63 T CB -0.401 68.534 68.868 0.112 0.000 0.863 63 T HN 0.638 nan 8.240 nan 0.000 0.427 64 S N 1.545 117.366 115.700 0.202 0.000 2.651 64 S HA 0.473 4.943 4.470 -0.000 0.000 0.291 64 S C -2.656 172.106 174.600 0.270 0.000 1.141 64 S CA -1.384 56.914 58.200 0.164 0.000 1.027 64 S CB 1.417 64.562 63.200 -0.091 0.000 1.043 64 S HN 0.102 nan 8.310 nan 0.000 0.530 65 P HA 0.120 nan 4.420 nan 0.000 0.264 65 P C -1.130 176.280 177.300 0.183 0.000 1.193 65 P CA -0.138 63.017 63.100 0.091 0.000 0.763 65 P CB 0.218 31.893 31.700 -0.041 0.000 0.810 66 V N 5.624 125.590 119.914 0.086 0.000 2.364 66 V HA 0.219 4.339 4.120 -0.000 0.000 0.272 66 V C 0.395 176.459 176.094 -0.049 0.000 1.036 66 V CA -0.288 62.054 62.300 0.070 0.000 0.880 66 V CB 0.665 32.493 31.823 0.010 0.000 0.991 66 V HN 0.366 nan 8.190 nan 0.000 0.460 67 L N 4.903 126.152 121.223 0.044 0.000 2.317 67 L HA 0.456 4.796 4.340 -0.000 0.000 0.281 67 L C 0.324 177.271 176.870 0.128 0.000 1.024 67 L CA -0.152 54.673 54.840 -0.024 0.000 0.810 67 L CB 1.586 43.710 42.059 0.109 0.000 1.240 67 L HN 0.553 nan 8.230 nan 0.000 0.427 68 Y N -0.206 120.180 120.300 0.142 0.000 2.436 68 Y HA 0.175 4.725 4.550 -0.000 0.000 0.288 68 Y C 0.303 176.327 175.900 0.207 0.000 1.112 68 Y CA -0.834 57.370 58.100 0.174 0.000 1.220 68 Y CB -0.395 38.211 38.460 0.244 0.000 1.073 68 Y HN 0.681 nan 8.280 nan 0.000 0.552 69 D N -2.871 117.749 120.400 0.368 0.000 2.692 69 D HA 0.592 5.232 4.640 -0.000 0.000 0.290 69 D C -0.248 176.232 176.300 0.301 0.000 1.281 69 D CA -0.439 53.775 54.000 0.356 0.000 0.804 69 D CB 1.519 42.643 40.800 0.540 0.000 1.331 69 D HN 0.195 nan 8.370 nan 0.000 0.432 70 G N -1.591 107.405 108.800 0.327 0.000 2.321 70 G HA2 0.522 4.482 3.960 -0.000 0.000 0.298 70 G HA3 0.522 4.482 3.960 -0.000 0.000 0.298 70 G C -1.757 173.302 174.900 0.265 0.000 1.385 70 G CA -0.369 44.909 45.100 0.297 0.000 0.856 70 G HN 1.059 nan 8.290 nan 0.000 0.584 71 V N -0.750 119.321 119.914 0.261 0.000 2.864 71 V HA 0.623 4.743 4.120 -0.000 0.000 0.314 71 V C 0.420 176.629 176.094 0.191 0.000 1.073 71 V CA -1.229 61.191 62.300 0.200 0.000 0.956 71 V CB 1.682 33.621 31.823 0.193 0.000 1.023 71 V HN 0.849 nan 8.190 nan 0.000 0.435 72 N N 0.563 119.339 118.700 0.127 0.000 2.405 72 N HA 0.241 4.981 4.740 -0.000 0.000 0.269 72 N C 0.844 176.397 175.510 0.073 0.000 1.249 72 N CA -0.190 52.926 53.050 0.110 0.000 0.974 72 N CB 1.144 39.617 38.487 -0.023 0.000 1.204 72 N HN 0.916 nan 8.380 nan 0.000 0.565 73 E N -0.038 120.191 120.200 0.048 0.000 2.385 73 E HA -0.006 4.344 4.350 -0.000 0.000 0.194 73 E C 0.578 177.139 176.600 -0.066 0.000 1.013 73 E CA 0.692 57.103 56.400 0.018 0.000 0.866 73 E CB 0.233 29.971 29.700 0.063 0.000 0.832 73 E HN 0.213 nan 8.360 nan 0.000 0.500 74 K N 0.124 120.418 120.400 -0.176 0.000 2.379 74 K HA 0.172 4.492 4.320 -0.000 0.000 0.194 74 K C 1.144 177.668 176.600 -0.127 0.000 1.031 74 K CA 0.620 56.764 56.287 -0.237 0.000 1.037 74 K CB 0.637 32.839 32.500 -0.496 0.000 0.824 74 K HN 0.319 nan 8.250 nan 0.000 0.516 75 G N 0.589 109.350 108.800 -0.064 0.000 2.176 75 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.232 75 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.232 75 G C -0.302 174.592 174.900 -0.009 0.000 0.986 75 G CA 0.076 45.166 45.100 -0.018 0.000 0.643 75 G HN 0.211 nan 8.290 nan 0.000 0.522 76 L N 1.555 122.758 121.223 -0.033 0.000 2.331 76 L HA 0.816 5.156 4.340 -0.000 0.000 0.278 76 L C 0.531 177.423 176.870 0.037 0.000 1.106 76 L CA -0.110 54.723 54.840 -0.011 0.000 0.824 76 L CB 0.612 42.643 42.059 -0.048 0.000 1.142 76 L HN 0.252 nan 8.230 nan 0.000 0.443 77 M N 4.084 123.708 119.600 0.039 0.000 2.598 77 M HA 0.820 5.300 4.480 -0.000 0.000 0.317 77 M C 0.082 176.319 176.300 -0.105 0.000 1.179 77 M CA -0.568 54.736 55.300 0.008 0.000 0.936 77 M CB 2.178 34.796 32.600 0.029 0.000 1.713 77 M HN 0.730 nan 8.290 nan 0.000 0.460 78 G N 0.512 109.172 108.800 -0.233 0.000 2.523 78 G HA2 0.798 4.758 3.960 -0.000 0.000 0.291 78 G HA3 0.798 4.758 3.960 -0.000 0.000 0.291 78 G C -2.477 172.196 174.900 -0.379 0.000 1.450 78 G CA -0.426 44.353 45.100 -0.534 0.000 0.790 78 G HN 0.962 nan 8.290 nan 0.000 0.496 79 A N -0.036 122.522 122.820 -0.436 0.000 2.606 79 A HA 0.798 5.118 4.320 -0.000 0.000 0.293 79 A C -0.751 176.804 177.584 -0.049 0.000 1.082 79 A CA -0.622 51.389 52.037 -0.044 0.000 0.685 79 A CB 1.470 20.606 19.000 0.227 0.000 1.284 79 A HN 0.731 nan 8.150 nan 0.000 0.408 80 M N 1.564 121.222 119.600 0.096 0.000 2.108 80 M HA 0.485 4.965 4.480 -0.000 0.000 0.354 80 M C -1.370 174.954 176.300 0.040 0.000 1.229 80 M CA -0.253 55.086 55.300 0.065 0.000 1.081 80 M CB 0.769 33.459 32.600 0.151 0.000 1.606 80 M HN 0.574 nan 8.290 nan 0.000 0.467 81 L N 2.709 123.943 121.223 0.019 0.000 2.333 81 L HA 0.505 4.845 4.340 -0.000 0.000 0.263 81 L C -0.732 176.296 176.870 0.264 0.000 1.014 81 L CA -0.551 54.392 54.840 0.171 0.000 0.820 81 L CB 1.327 43.502 42.059 0.194 0.000 1.352 81 L HN 0.369 nan 8.230 nan 0.000 0.421 82 Y N 1.011 121.371 120.300 0.099 0.000 2.578 82 Y HA 0.070 4.620 4.550 -0.000 0.000 0.339 82 Y C -0.317 175.606 175.900 0.038 0.000 1.231 82 Y CA 0.837 58.992 58.100 0.092 0.000 1.461 82 Y CB 0.360 38.887 38.460 0.111 0.000 1.323 82 Y HN 0.420 nan 8.280 nan 0.000 0.590 83 Y N 3.006 123.184 120.300 -0.204 0.000 2.634 83 Y HA 0.539 5.089 4.550 -0.000 0.000 0.300 83 Y C -0.222 175.619 175.900 -0.098 0.000 0.977 83 Y CA -1.270 56.653 58.100 -0.296 0.000 1.134 83 Y CB -0.381 37.804 38.460 -0.459 0.000 1.161 83 Y HN 0.682 nan 8.280 nan 0.000 0.623 84 A N 0.856 123.696 122.820 0.033 0.000 2.561 84 A HA 0.367 4.687 4.320 -0.000 0.000 0.234 84 A C 1.445 178.985 177.584 -0.073 0.000 1.055 84 A CA 1.696 53.732 52.037 -0.002 0.000 0.756 84 A CB -0.152 18.939 19.000 0.151 0.000 0.986 84 A HN 0.967 nan 8.150 nan 0.000 0.505 85 T N 0.384 114.834 114.554 -0.173 0.000 7.776 85 T HA -0.213 4.137 4.350 -0.000 0.000 0.302 85 T C 0.567 174.930 174.700 -0.561 0.000 2.093 85 T CA 2.424 64.344 62.100 -0.301 0.000 3.360 85 T CB -1.603 67.130 68.868 -0.226 0.000 1.793 85 T HN 0.700 nan 8.240 nan 0.000 1.076 86 F N 0.416 120.051 119.950 -0.526 0.000 2.581 86 F HA 0.619 5.146 4.527 -0.000 0.000 0.278 86 F C 1.464 176.879 175.800 -0.641 0.000 1.000 86 F CA 0.220 57.791 58.000 -0.716 0.000 1.230 86 F CB 0.074 38.238 39.000 -1.393 0.000 1.008 86 F HN 0.244 nan 8.300 nan 0.000 0.695 87 A N 1.056 123.608 122.820 -0.448 0.000 2.524 87 A HA 0.437 4.757 4.320 -0.000 0.000 0.250 87 A C -0.120 177.191 177.584 -0.454 0.000 1.078 87 A CA 0.637 52.516 52.037 -0.262 0.000 0.761 87 A CB -0.430 18.452 19.000 -0.197 0.000 1.012 87 A HN 0.195 nan 8.150 nan 0.000 0.500 88 T N 3.016 117.318 114.554 -0.419 0.000 2.879 88 T HA 0.566 4.916 4.350 -0.000 0.000 0.290 88 T C -1.301 173.202 174.700 -0.328 0.000 0.993 88 T CA -0.052 61.827 62.100 -0.368 0.000 0.975 88 T CB 0.549 69.335 68.868 -0.136 0.000 0.981 88 T HN 0.414 nan 8.240 nan 0.000 0.439 89 Y N 1.034 121.376 120.300 0.069 0.000 2.429 89 Y HA 0.729 5.279 4.550 -0.000 0.000 0.342 89 Y C 0.493 176.431 175.900 0.064 0.000 1.004 89 Y CA -1.607 56.541 58.100 0.081 0.000 1.075 89 Y CB 1.079 39.591 38.460 0.086 0.000 1.214 89 Y HN 0.800 nan 8.280 nan 0.000 0.455 90 A N 1.187 124.146 122.820 0.231 0.000 2.296 90 A HA 0.300 4.620 4.320 -0.000 0.000 0.264 90 A C 0.546 178.206 177.584 0.128 0.000 1.097 90 A CA -0.191 51.932 52.037 0.143 0.000 0.811 90 A CB 0.254 19.324 19.000 0.117 0.000 1.072 90 A HN 0.823 nan 8.150 nan 0.000 0.495 91 D N -0.555 119.899 120.400 0.091 0.000 2.201 91 D HA 0.088 4.728 4.640 -0.000 0.000 0.209 91 D C 0.040 176.380 176.300 0.067 0.000 0.961 91 D CA 1.105 55.150 54.000 0.076 0.000 0.861 91 D CB 0.298 41.133 40.800 0.059 0.000 0.997 91 D HN 0.530 nan 8.370 nan 0.000 0.486 92 E N 0.285 120.522 120.200 0.063 0.000 2.312 92 E HA 0.396 4.746 4.350 -0.000 0.000 0.267 92 E C -2.479 174.158 176.600 0.061 0.000 0.894 92 E CA -2.207 54.226 56.400 0.055 0.000 0.773 92 E CB 1.733 31.459 29.700 0.043 0.000 1.241 92 E HN -0.118 nan 8.360 nan 0.000 0.432 93 P HA -0.001 nan 4.420 nan 0.000 0.268 93 P C -0.231 177.100 177.300 0.050 0.000 1.208 93 P CA 0.010 63.148 63.100 0.063 0.000 0.777 93 P CB 0.517 32.252 31.700 0.059 0.000 0.875 94 K N 2.181 122.612 120.400 0.052 0.000 2.276 94 K HA 0.084 4.404 4.320 -0.000 0.000 0.259 94 K C 0.472 177.086 176.600 0.023 0.000 1.001 94 K CA -0.539 55.771 56.287 0.038 0.000 0.927 94 K CB 0.163 32.687 32.500 0.040 0.000 0.969 94 K HN 0.445 nan 8.250 nan 0.000 0.490 95 K N 1.105 121.515 120.400 0.017 0.000 2.440 95 K HA -0.047 4.273 4.320 -0.000 0.000 0.275 95 K C 0.911 177.509 176.600 -0.003 0.000 1.082 95 K CA 0.916 57.208 56.287 0.007 0.000 1.135 95 K CB -0.572 31.932 32.500 0.007 0.000 0.864 95 K HN 0.904 nan 8.250 nan 0.000 0.479 96 G N 2.440 111.235 108.800 -0.010 0.000 2.956 96 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.210 96 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.210 96 G C 0.339 175.215 174.900 -0.040 0.000 1.316 96 G CA 0.202 45.286 45.100 -0.025 0.000 0.819 96 G HN 1.087 nan 8.290 nan 0.000 0.544 97 T N 0.954 115.485 114.554 -0.039 0.000 2.791 97 T HA 0.472 4.822 4.350 -0.000 0.000 0.323 97 T C 0.497 175.182 174.700 -0.026 0.000 1.082 97 T CA 1.256 63.319 62.100 -0.061 0.000 1.084 97 T CB 0.935 69.792 68.868 -0.018 0.000 0.992 97 T HN 1.169 nan 8.240 nan 0.000 0.547 98 T N 0.408 114.948 114.554 -0.024 0.000 2.895 98 T HA 0.646 4.996 4.350 -0.000 0.000 0.283 98 T C 0.672 175.489 174.700 0.196 0.000 1.014 98 T CA -0.610 61.540 62.100 0.082 0.000 1.037 98 T CB 1.359 70.290 68.868 0.106 0.000 1.006 98 T HN 0.982 nan 8.240 nan 0.000 0.468 99 G N 0.649 109.536 108.800 0.145 0.000 2.467 99 G HA2 0.559 4.519 3.960 -0.000 0.000 0.257 99 G HA3 0.559 4.519 3.960 -0.000 0.000 0.257 99 G C -0.878 174.096 174.900 0.122 0.000 1.227 99 G CA -0.575 44.602 45.100 0.129 0.000 0.835 99 G HN 0.900 nan 8.290 nan 0.000 0.556 100 I N 1.010 121.620 120.570 0.067 0.000 2.686 100 I HA 0.318 4.488 4.170 -0.000 0.000 0.295 100 I C -0.811 175.295 176.117 -0.017 0.000 1.114 100 I CA -1.184 60.107 61.300 -0.015 0.000 1.038 100 I CB 2.145 40.036 38.000 -0.182 0.000 1.238 100 I HN 0.441 nan 8.210 nan 0.000 0.420 101 N N 7.698 126.415 118.700 0.029 0.000 2.497 101 N HA 0.233 4.973 4.740 -0.000 0.000 0.268 101 N C -2.063 173.393 175.510 -0.090 0.000 1.171 101 N CA -1.528 51.498 53.050 -0.039 0.000 0.948 101 N CB 1.762 40.248 38.487 -0.001 0.000 1.069 101 N HN 0.376 nan 8.380 nan 0.000 0.460 102 P HA -0.116 nan 4.420 nan 0.000 0.218 102 P C 1.260 178.587 177.300 0.045 0.000 1.146 102 P CA 0.636 63.667 63.100 -0.116 0.000 0.813 102 P CB 0.426 31.867 31.700 -0.432 0.000 0.778 103 V N -2.217 117.651 119.914 -0.076 0.000 3.041 103 V HA -0.137 3.983 4.120 -0.000 0.000 0.260 103 V C 1.233 177.272 176.094 -0.092 0.000 1.105 103 V CA 1.448 63.685 62.300 -0.105 0.000 1.125 103 V CB -0.972 30.697 31.823 -0.257 0.000 0.730 103 V HN 0.082 nan 8.190 nan 0.000 0.479 104 Y N -1.880 118.417 120.300 -0.005 0.000 2.458 104 Y HA 0.211 4.761 4.550 -0.000 0.000 0.256 104 Y C 1.952 177.804 175.900 -0.080 0.000 1.159 104 Y CA -0.377 57.704 58.100 -0.031 0.000 1.261 104 Y CB -0.117 38.308 38.460 -0.058 0.000 1.119 104 Y HN 0.013 nan 8.280 nan 0.000 0.524 105 V N -0.012 119.920 119.914 0.030 0.000 2.282 105 V HA -0.325 3.795 4.120 -0.000 0.000 0.249 105 V C 2.187 178.255 176.094 -0.043 0.000 1.057 105 V CA 1.599 63.821 62.300 -0.130 0.000 1.032 105 V CB -0.461 31.103 31.823 -0.433 0.000 0.645 105 V HN 0.265 nan 8.190 nan 0.000 0.447 106 I N 0.144 120.760 120.570 0.077 0.000 2.179 106 I HA -0.170 3.999 4.170 -0.000 0.000 0.242 106 I C 2.602 178.682 176.117 -0.062 0.000 1.088 106 I CA 1.640 62.999 61.300 0.098 0.000 1.357 106 I CB -1.501 36.582 38.000 0.139 0.000 1.051 106 I HN 0.288 nan 8.210 nan 0.000 0.409 107 S N 0.435 116.119 115.700 -0.026 0.000 2.368 107 S HA -0.188 4.282 4.470 -0.000 0.000 0.225 107 S C 1.897 176.371 174.600 -0.211 0.000 1.030 107 S CA 1.052 59.189 58.200 -0.105 0.000 0.999 107 S CB -0.165 63.146 63.200 0.185 0.000 0.844 107 S HN 0.458 nan 8.310 nan 0.000 0.459 108 Q N 0.630 120.359 119.800 -0.118 0.000 2.050 108 Q HA -0.034 4.306 4.340 -0.000 0.000 0.202 108 Q C 2.495 178.391 176.000 -0.173 0.000 0.980 108 Q CA 1.087 56.803 55.803 -0.146 0.000 0.840 108 Q CB -0.865 27.747 28.738 -0.210 0.000 0.898 108 Q HN 0.433 nan 8.270 nan 0.000 0.424 109 V N 0.931 120.730 119.914 -0.192 0.000 2.307 109 V HA -0.224 3.896 4.120 -0.000 0.000 0.245 109 V C 2.337 178.302 176.094 -0.215 0.000 1.045 109 V CA 1.204 63.369 62.300 -0.225 0.000 1.024 109 V CB -0.510 31.117 31.823 -0.327 0.000 0.651 109 V HN 0.200 nan 8.190 nan 0.000 0.449 110 L N 1.070 122.109 121.223 -0.306 0.000 2.141 110 L HA -0.009 4.331 4.340 -0.000 0.000 0.209 110 L C 2.414 179.068 176.870 -0.360 0.000 1.094 110 L CA 2.166 56.755 54.840 -0.417 0.000 0.763 110 L CB -1.470 40.145 42.059 -0.741 0.000 0.908 110 L HN 0.362 nan 8.230 nan 0.000 0.437 111 G N -1.583 106.984 108.800 -0.389 0.000 2.598 111 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.215 111 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.215 111 G C 1.244 176.231 174.900 0.146 0.000 1.131 111 G CA 0.462 45.628 45.100 0.111 0.000 0.785 111 G HN 0.443 nan 8.290 nan 0.000 0.539 112 N N -1.309 117.455 118.700 0.107 0.000 2.082 112 N HA 0.094 4.834 4.740 -0.000 0.000 0.228 112 N C -0.418 175.218 175.510 0.211 0.000 1.341 112 N CA -0.097 53.009 53.050 0.093 0.000 0.873 112 N CB 1.135 39.615 38.487 -0.011 0.000 1.137 112 N HN 0.148 nan 8.380 nan 0.000 0.505 113 C N 0.057 119.449 119.300 0.153 0.000 2.595 113 C HA 0.578 5.038 4.460 -0.000 0.000 0.338 113 C C 1.940 176.924 174.990 -0.010 0.000 1.219 113 C CA -0.582 58.468 59.018 0.053 0.000 1.811 113 C CB 2.109 29.784 27.740 -0.110 0.000 2.313 113 C HN -0.036 nan 8.230 nan 0.000 0.499 114 V N 0.495 120.379 119.914 -0.051 0.000 2.854 114 V HA 0.112 4.232 4.120 -0.000 0.000 0.236 114 V C 1.152 177.190 176.094 -0.093 0.000 1.157 114 V CA 1.153 63.378 62.300 -0.124 0.000 1.187 114 V CB -0.051 31.702 31.823 -0.117 0.000 0.949 114 V HN 0.997 nan 8.190 nan 0.000 0.488 115 T N -1.516 112.995 114.554 -0.072 0.000 2.937 115 T HA 0.431 4.781 4.350 -0.000 0.000 0.283 115 T C 1.142 175.792 174.700 -0.084 0.000 1.012 115 T CA 0.270 62.332 62.100 -0.063 0.000 0.997 115 T CB 1.724 70.566 68.868 -0.043 0.000 1.136 115 T HN 0.143 nan 8.240 nan 0.000 0.551 116 V N -1.122 118.756 119.914 -0.060 0.000 2.407 116 V HA -0.105 4.015 4.120 -0.000 0.000 0.248 116 V C 1.966 178.011 176.094 -0.081 0.000 1.055 116 V CA 1.770 64.029 62.300 -0.067 0.000 1.049 116 V CB -1.078 30.734 31.823 -0.018 0.000 0.662 116 V HN 0.852 nan 8.190 nan 0.000 0.455 117 D N 0.674 121.040 120.400 -0.057 0.000 2.117 117 D HA -0.183 4.457 4.640 -0.000 0.000 0.197 117 D C 1.882 178.144 176.300 -0.064 0.000 0.987 117 D CA 1.865 55.835 54.000 -0.050 0.000 0.829 117 D CB -0.160 40.620 40.800 -0.032 0.000 0.961 117 D HN 0.492 nan 8.370 nan 0.000 0.460 118 D N 0.607 120.965 120.400 -0.071 0.000 2.123 118 D HA -0.124 4.516 4.640 -0.000 0.000 0.196 118 D C 2.354 178.586 176.300 -0.114 0.000 0.992 118 D CA 0.450 54.407 54.000 -0.072 0.000 0.833 118 D CB -0.377 40.389 40.800 -0.058 0.000 0.954 118 D HN 0.086 nan 8.370 nan 0.000 0.455 119 V N 1.245 121.042 119.914 -0.195 0.000 2.255 119 V HA -0.242 3.878 4.120 -0.000 0.000 0.247 119 V C 2.574 178.553 176.094 -0.193 0.000 1.051 119 V CA 1.284 63.397 62.300 -0.313 0.000 1.018 119 V CB -0.458 31.018 31.823 -0.578 0.000 0.641 119 V HN 0.181 nan 8.190 nan 0.000 0.445 120 I N -0.208 120.286 120.570 -0.127 0.000 2.208 120 I HA -0.295 3.875 4.170 -0.000 0.000 0.245 120 I C 2.573 178.663 176.117 -0.046 0.000 1.097 120 I CA 1.931 63.193 61.300 -0.064 0.000 1.363 120 I CB -0.349 37.627 38.000 -0.041 0.000 1.051 120 I HN 0.367 nan 8.210 nan 0.000 0.413 121 E N 1.069 121.240 120.200 -0.050 0.000 2.017 121 E HA -0.230 4.120 4.350 -0.000 0.000 0.193 121 E C 2.219 178.801 176.600 -0.031 0.000 0.997 121 E CA 1.248 57.626 56.400 -0.037 0.000 0.804 121 E CB 0.074 29.752 29.700 -0.037 0.000 0.757 121 E HN 0.136 nan 8.360 nan 0.000 0.448 122 K N 0.039 120.421 120.400 -0.029 0.000 2.160 122 K HA -0.166 4.154 4.320 -0.000 0.000 0.206 122 K C 1.830 178.490 176.600 0.099 0.000 1.047 122 K CA 0.716 57.015 56.287 0.021 0.000 0.930 122 K CB -0.204 32.307 32.500 0.018 0.000 0.720 122 K HN 0.173 nan 8.250 nan 0.000 0.450 123 L N 0.938 122.201 121.223 0.068 0.000 2.465 123 L HA -0.077 4.263 4.340 -0.000 0.000 0.224 123 L C 2.239 179.160 176.870 0.085 0.000 1.145 123 L CA 1.496 56.412 54.840 0.127 0.000 0.834 123 L CB -1.047 41.040 42.059 0.046 0.000 0.944 123 L HN 0.259 nan 8.230 nan 0.000 0.451 124 T N -4.737 109.825 114.554 0.013 0.000 3.035 124 T HA -0.080 4.270 4.350 -0.000 0.000 0.268 124 T C 1.597 176.257 174.700 -0.066 0.000 1.109 124 T CA 0.984 63.075 62.100 -0.015 0.000 1.119 124 T CB -0.385 68.467 68.868 -0.025 0.000 0.900 124 T HN 0.382 nan 8.240 nan 0.000 0.503 125 S N -0.690 114.909 115.700 -0.168 0.000 2.597 125 S HA 0.349 4.819 4.470 -0.000 0.000 0.224 125 S C -0.447 173.849 174.600 -0.505 0.000 0.955 125 S CA -0.905 57.092 58.200 -0.339 0.000 0.933 125 S CB -0.478 62.445 63.200 -0.461 0.000 0.788 125 S HN 0.526 nan 8.310 nan 0.000 0.488 126 Y N 0.582 120.876 120.300 -0.009 0.000 2.570 126 Y HA 0.668 5.218 4.550 -0.000 0.000 0.345 126 Y C 0.117 176.027 175.900 0.017 0.000 1.014 126 Y CA -1.120 56.979 58.100 -0.002 0.000 1.063 126 Y CB 1.992 40.442 38.460 -0.016 0.000 1.272 126 Y HN -0.080 nan 8.280 nan 0.000 0.477 127 T N 2.989 117.676 114.554 0.220 0.000 2.881 127 T HA 0.414 4.764 4.350 -0.000 0.000 0.291 127 T C -1.006 173.777 174.700 0.139 0.000 0.990 127 T CA -0.646 61.545 62.100 0.153 0.000 0.976 127 T CB 0.555 69.491 68.868 0.115 0.000 0.970 127 T HN 0.262 nan 8.240 nan 0.000 0.438 128 L N 4.289 125.598 121.223 0.144 0.000 2.410 128 L HA 0.391 4.731 4.340 -0.000 0.000 0.273 128 L C -0.092 176.843 176.870 0.108 0.000 1.144 128 L CA 0.291 55.187 54.840 0.094 0.000 0.863 128 L CB 0.093 42.248 42.059 0.160 0.000 1.140 128 L HN 0.435 nan 8.230 nan 0.000 0.463 129 L N 2.873 124.105 121.223 0.014 0.000 2.322 129 L HA 0.409 4.749 4.340 -0.000 0.000 0.269 129 L C 0.787 177.662 176.870 0.009 0.000 1.012 129 L CA -0.684 54.192 54.840 0.059 0.000 0.815 129 L CB 1.074 43.165 42.059 0.054 0.000 1.295 129 L HN 0.521 nan 8.230 nan 0.000 0.438 130 N N 1.977 120.753 118.700 0.126 0.000 3.210 130 N HA -0.025 4.715 4.740 -0.000 0.000 0.314 130 N C -0.529 175.029 175.510 0.081 0.000 1.291 130 N CA 0.089 53.233 53.050 0.157 0.000 1.202 130 N CB 0.224 38.829 38.487 0.197 0.000 1.475 130 N HN 0.545 nan 8.380 nan 0.000 0.554 131 E N 0.618 120.828 120.200 0.017 0.000 2.174 131 E HA 0.400 4.750 4.350 -0.000 0.000 0.282 131 E C -0.527 176.073 176.600 0.000 0.000 0.992 131 E CA -0.672 55.737 56.400 0.015 0.000 0.803 131 E CB 1.239 30.942 29.700 0.006 0.000 1.090 131 E HN 0.341 nan 8.360 nan 0.000 0.396 132 A N 4.334 127.169 122.820 0.024 0.000 2.251 132 A HA 0.363 4.683 4.320 -0.000 0.000 0.278 132 A C -0.234 177.324 177.584 -0.043 0.000 1.206 132 A CA -0.435 51.609 52.037 0.011 0.000 0.822 132 A CB 0.406 19.439 19.000 0.055 0.000 1.187 132 A HN 0.874 nan 8.150 nan 0.000 0.504 133 N N -1.368 117.284 118.700 -0.080 0.000 2.331 133 N HA 0.269 5.009 4.740 -0.000 0.000 0.280 133 N C -0.053 175.407 175.510 -0.083 0.000 1.155 133 N CA -0.172 52.820 53.050 -0.097 0.000 0.822 133 N CB 1.427 39.820 38.487 -0.157 0.000 1.619 133 N HN 0.642 nan 8.380 nan 0.000 0.476 134 I N -1.657 118.882 120.570 -0.052 0.000 3.176 134 I HA -0.007 4.163 4.170 -0.000 0.000 0.275 134 I C 0.968 177.062 176.117 -0.037 0.000 1.298 134 I CA 0.499 61.781 61.300 -0.030 0.000 1.445 134 I CB -0.155 37.839 38.000 -0.011 0.000 1.075 134 I HN 0.388 nan 8.210 nan 0.000 0.482 135 I N 0.563 121.093 120.570 -0.067 0.000 2.296 135 I HA -0.068 4.102 4.170 -0.000 0.000 0.242 135 I C 2.112 178.185 176.117 -0.074 0.000 1.087 135 I CA 1.236 62.501 61.300 -0.057 0.000 1.393 135 I CB -0.818 37.144 38.000 -0.062 0.000 1.093 135 I HN 0.314 nan 8.210 nan 0.000 0.421 136 L N 0.104 121.211 121.223 -0.193 0.000 2.408 136 L HA 0.294 4.634 4.340 -0.000 0.000 0.215 136 L C 1.731 178.447 176.870 -0.257 0.000 1.081 136 L CA 1.164 55.801 54.840 -0.337 0.000 0.840 136 L CB -1.044 40.535 42.059 -0.801 0.000 1.002 136 L HN 0.486 nan 8.230 nan 0.000 0.468 137 G N -0.215 108.489 108.800 -0.161 0.000 2.175 137 G HA2 -0.282 3.677 3.960 -0.000 0.000 0.244 137 G HA3 -0.282 3.677 3.960 -0.000 0.000 0.244 137 G C 0.295 175.286 174.900 0.152 0.000 0.982 137 G CA 0.422 45.548 45.100 0.043 0.000 0.641 137 G HN 0.350 nan 8.290 nan 0.000 0.527 138 F N -2.254 117.731 119.950 0.059 0.000 2.711 138 F HA 0.854 5.380 4.527 -0.000 0.000 0.313 138 F C -0.174 175.660 175.800 0.057 0.000 1.141 138 F CA -1.652 56.385 58.000 0.062 0.000 0.941 138 F CB 0.916 39.962 39.000 0.077 0.000 1.349 138 F HN 0.659 nan 8.300 nan 0.000 0.464 139 A N 2.711 125.691 122.820 0.267 0.000 2.310 139 A HA 0.620 4.940 4.320 -0.000 0.000 0.300 139 A C -2.558 175.244 177.584 0.364 0.000 1.269 139 A CA -1.664 50.471 52.037 0.163 0.000 0.909 139 A CB -0.743 18.336 19.000 0.133 0.000 1.144 139 A HN 0.501 nan 8.150 nan 0.000 0.540 140 P HA 0.164 nan 4.420 nan 0.000 0.268 140 P C -2.806 174.563 177.300 0.116 0.000 1.205 140 P CA -1.151 62.079 63.100 0.217 0.000 0.771 140 P CB 0.130 31.863 31.700 0.055 0.000 0.858 141 P HA 0.200 nan 4.420 nan 0.000 0.276 141 P C -0.908 176.265 177.300 -0.211 0.000 1.264 141 P CA 0.179 63.192 63.100 -0.145 0.000 0.769 141 P CB 0.430 31.971 31.700 -0.264 0.000 0.840 142 L N 4.361 125.625 121.223 0.070 0.000 2.371 142 L HA 0.538 4.878 4.340 -0.000 0.000 0.262 142 L C 0.510 177.332 176.870 -0.079 0.000 1.006 142 L CA -1.015 53.794 54.840 -0.051 0.000 0.818 142 L CB 1.661 43.632 42.059 -0.146 0.000 1.354 142 L HN 0.584 nan 8.230 nan 0.000 0.415 143 H N -0.838 117.980 119.070 -0.420 0.000 2.855 143 H HA 0.787 5.343 4.556 -0.000 0.000 0.363 143 H C -1.611 173.268 175.328 -0.747 0.000 1.185 143 H CA -0.921 54.787 56.048 -0.567 0.000 1.174 143 H CB 1.824 31.137 29.762 -0.747 0.000 1.857 143 H HN 0.380 nan 8.280 nan 0.000 0.565 144 Y N -0.347 119.902 120.300 -0.086 0.000 2.499 144 Y HA 0.454 5.004 4.550 -0.000 0.000 0.347 144 Y C 0.078 175.740 175.900 -0.396 0.000 0.987 144 Y CA -0.954 57.006 58.100 -0.234 0.000 1.044 144 Y CB 2.690 41.092 38.460 -0.096 0.000 1.245 144 Y HN 0.804 nan 8.280 nan 0.000 0.461 145 T N 2.394 116.654 114.554 -0.490 0.000 2.893 145 T HA 0.787 5.137 4.350 -0.000 0.000 0.293 145 T C -1.751 172.423 174.700 -0.876 0.000 1.027 145 T CA -0.556 61.252 62.100 -0.486 0.000 0.988 145 T CB 0.400 69.077 68.868 -0.318 0.000 1.043 145 T HN 0.380 nan 8.240 nan 0.000 0.461 146 F N 1.575 121.406 119.950 -0.200 0.000 2.578 146 F HA 0.625 5.152 4.527 -0.000 0.000 0.311 146 F C 0.201 175.882 175.800 -0.198 0.000 1.094 146 F CA -0.682 57.184 58.000 -0.223 0.000 0.923 146 F CB 2.923 41.840 39.000 -0.139 0.000 1.230 146 F HN 0.434 nan 8.300 nan 0.000 0.450 147 T N 1.604 116.143 114.554 -0.024 0.000 2.937 147 T HA 0.250 4.600 4.350 -0.000 0.000 0.297 147 T C -0.976 173.732 174.700 0.013 0.000 0.991 147 T CA -0.789 61.303 62.100 -0.014 0.000 0.990 147 T CB 1.496 70.353 68.868 -0.018 0.000 0.991 147 T HN 0.325 nan 8.240 nan 0.000 0.440 148 D N 1.432 121.840 120.400 0.013 0.000 2.354 148 D HA 0.305 4.945 4.640 -0.000 0.000 0.238 148 D C 1.400 177.705 176.300 0.008 0.000 1.250 148 D CA -0.179 53.822 54.000 0.002 0.000 0.911 148 D CB 0.825 41.623 40.800 -0.003 0.000 1.163 148 D HN 0.577 nan 8.370 nan 0.000 0.456 149 A N 0.647 123.465 122.820 -0.003 0.000 1.969 149 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 149 A C 2.036 179.623 177.584 0.006 0.000 1.169 149 A CA 2.001 54.040 52.037 0.003 0.000 0.635 149 A CB -0.586 18.408 19.000 -0.009 0.000 0.810 149 A HN 0.531 nan 8.150 nan 0.000 0.445 150 S N -1.772 113.929 115.700 0.001 0.000 2.447 150 S HA 0.272 4.742 4.470 -0.000 0.000 0.233 150 S C 1.564 176.169 174.600 0.008 0.000 1.006 150 S CA 1.393 59.594 58.200 0.002 0.000 0.957 150 S CB -0.425 62.775 63.200 -0.001 0.000 0.773 150 S HN 1.943 nan 8.310 nan 0.000 0.507 151 G N 0.268 109.076 108.800 0.013 0.000 2.176 151 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.232 151 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.232 151 G C -0.227 174.682 174.900 0.015 0.000 0.986 151 G CA 0.090 45.201 45.100 0.019 0.000 0.643 151 G HN 0.590 nan 8.290 nan 0.000 0.522 152 E N 0.949 121.155 120.200 0.009 0.000 2.316 152 E HA 0.524 4.874 4.350 -0.000 0.000 0.275 152 E C -0.396 176.208 176.600 0.007 0.000 1.029 152 E CA 0.097 56.500 56.400 0.006 0.000 0.871 152 E CB 0.710 30.411 29.700 0.002 0.000 1.022 152 E HN 0.176 nan 8.360 nan 0.000 0.418 153 S N 3.338 119.038 115.700 0.001 0.000 2.513 153 S HA 0.551 5.021 4.470 -0.000 0.000 0.299 153 S C -0.242 174.343 174.600 -0.026 0.000 1.087 153 S CA -0.722 57.473 58.200 -0.009 0.000 1.012 153 S CB 0.867 64.057 63.200 -0.017 0.000 1.044 153 S HN 0.507 nan 8.310 nan 0.000 0.485 154 I N -0.879 119.687 120.570 -0.006 0.000 3.206 154 I HA 0.900 5.070 4.170 -0.000 0.000 0.313 154 I C -1.313 174.783 176.117 -0.035 0.000 1.103 154 I CA -1.194 60.100 61.300 -0.011 0.000 0.985 154 I CB 1.849 39.877 38.000 0.047 0.000 1.240 154 I HN 0.296 nan 8.210 nan 0.000 0.464 155 V N 3.077 122.976 119.914 -0.025 0.000 2.569 155 V HA 0.480 4.600 4.120 -0.000 0.000 0.301 155 V C -0.568 175.599 176.094 0.122 0.000 1.044 155 V CA -0.242 62.048 62.300 -0.017 0.000 0.874 155 V CB 1.821 33.568 31.823 -0.126 0.000 1.002 155 V HN 0.511 nan 8.190 nan 0.000 0.424 156 I N 4.216 124.888 120.570 0.170 0.000 2.362 156 I HA 0.464 4.634 4.170 -0.000 0.000 0.289 156 I C -0.084 176.187 176.117 0.258 0.000 0.994 156 I CA -0.135 61.307 61.300 0.236 0.000 1.158 156 I CB 1.660 39.843 38.000 0.306 0.000 1.315 156 I HN 0.586 nan 8.210 nan 0.000 0.451 157 E N 8.042 128.381 120.200 0.232 0.000 2.155 157 E HA 0.304 4.654 4.350 -0.000 0.000 0.264 157 E C -2.364 174.442 176.600 0.344 0.000 0.886 157 E CA -1.880 54.663 56.400 0.237 0.000 0.752 157 E CB 1.609 31.430 29.700 0.201 0.000 1.133 157 E HN 0.246 nan 8.360 nan 0.000 0.414 158 P HA 0.078 nan 4.420 nan 0.000 0.252 158 P C -0.821 176.656 177.300 0.296 0.000 1.727 158 P CA -0.146 63.167 63.100 0.355 0.000 1.134 158 P CB 0.372 32.338 31.700 0.444 0.000 1.876 159 D N 1.712 122.278 120.400 0.276 0.000 2.411 159 D HA 0.077 4.717 4.640 -0.000 0.000 0.251 159 D C 1.455 177.822 176.300 0.111 0.000 1.201 159 D CA -0.466 53.669 54.000 0.226 0.000 0.996 159 D CB 1.313 42.265 40.800 0.254 0.000 1.101 159 D HN 0.098 nan 8.370 nan 0.000 0.504 160 K N -0.161 120.279 120.400 0.066 0.000 2.063 160 K HA -0.127 4.192 4.320 -0.000 0.000 0.208 160 K C 1.405 178.031 176.600 0.044 0.000 1.048 160 K CA 1.403 57.701 56.287 0.018 0.000 0.928 160 K CB -0.227 32.261 32.500 -0.019 0.000 0.713 160 K HN 0.543 nan 8.250 nan 0.000 0.442 161 T N -1.896 112.699 114.554 0.068 0.000 3.252 161 T HA 0.295 4.645 4.350 -0.000 0.000 0.250 161 T C 0.683 175.430 174.700 0.078 0.000 1.123 161 T CA 0.270 62.410 62.100 0.067 0.000 1.006 161 T CB 0.083 68.994 68.868 0.072 0.000 0.992 161 T HN 0.419 nan 8.240 nan 0.000 0.547 162 G N 1.156 110.012 108.800 0.094 0.000 2.462 162 G HA2 0.037 3.997 3.960 -0.000 0.000 0.685 162 G HA3 0.037 3.997 3.960 -0.000 0.000 0.685 162 G C -0.867 174.112 174.900 0.131 0.000 1.295 162 G CA -0.862 44.300 45.100 0.104 0.000 0.941 162 G HN 0.293 nan 8.290 nan 0.000 0.554 163 I N 1.403 122.051 120.570 0.131 0.000 2.662 163 I HA 0.171 4.341 4.170 -0.000 0.000 0.285 163 I C 1.104 177.284 176.117 0.106 0.000 1.161 163 I CA 0.785 62.172 61.300 0.145 0.000 1.415 163 I CB 0.121 38.198 38.000 0.129 0.000 1.385 163 I HN 0.470 nan 8.210 nan 0.000 0.552 164 T N 7.641 122.265 114.554 0.117 0.000 2.795 164 T HA 0.522 4.872 4.350 -0.000 0.000 0.282 164 T C 0.202 174.859 174.700 -0.072 0.000 0.980 164 T CA -0.462 61.651 62.100 0.021 0.000 1.012 164 T CB 1.447 70.356 68.868 0.068 0.000 0.936 164 T HN 0.175 nan 8.240 nan 0.000 0.457 165 I N 3.800 124.258 120.570 -0.187 0.000 2.404 165 I HA 0.313 4.483 4.170 -0.000 0.000 0.293 165 I C -0.005 175.882 176.117 -0.383 0.000 0.992 165 I CA -0.725 60.474 61.300 -0.168 0.000 1.149 165 I CB 1.450 39.411 38.000 -0.065 0.000 1.315 165 I HN 0.589 nan 8.210 nan 0.000 0.446 166 H N 6.111 125.185 119.070 0.007 0.000 2.587 166 H HA 0.442 4.998 4.556 -0.000 0.000 0.325 166 H C -0.248 175.032 175.328 -0.081 0.000 1.012 166 H CA -0.539 55.483 56.048 -0.043 0.000 1.213 166 H CB 1.785 31.442 29.762 -0.175 0.000 1.431 166 H HN 0.382 nan 8.280 nan 0.000 0.492 167 R N 2.184 122.712 120.500 0.047 0.000 2.486 167 R HA 0.137 4.477 4.340 -0.000 0.000 0.286 167 R C 0.099 176.408 176.300 0.015 0.000 0.999 167 R CA -0.940 55.171 56.100 0.018 0.000 0.993 167 R CB 1.459 31.770 30.300 0.017 0.000 1.084 167 R HN 0.683 nan 8.270 nan 0.000 0.487 168 K N -0.175 120.224 120.400 -0.001 0.000 4.768 168 K HA -0.229 4.091 4.320 -0.000 0.000 0.286 168 K C -0.275 176.331 176.600 0.009 0.000 0.770 168 K CA 0.961 57.249 56.287 0.002 0.000 0.824 168 K CB -1.574 30.935 32.500 0.014 0.000 1.900 168 K HN 0.797 nan 8.250 nan 0.000 0.407 169 T N -0.962 113.567 114.554 -0.042 0.000 2.852 169 T HA 0.472 4.822 4.350 -0.000 0.000 0.281 169 T C 1.582 176.320 174.700 0.063 0.000 0.993 169 T CA -0.426 61.653 62.100 -0.036 0.000 0.933 169 T CB 0.680 69.296 68.868 -0.419 0.000 1.187 169 T HN 0.610 nan 8.240 nan 0.000 0.559 170 I N -2.209 118.472 120.570 0.184 0.000 3.444 170 I HA 0.403 4.573 4.170 -0.000 0.000 0.287 170 I C 1.410 177.558 176.117 0.052 0.000 1.302 170 I CA 0.123 61.491 61.300 0.113 0.000 1.368 170 I CB -1.136 36.939 38.000 0.125 0.000 1.048 170 I HN 1.015 nan 8.210 nan 0.000 0.487 171 G N 1.258 110.084 108.800 0.045 0.000 2.212 171 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.255 171 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.255 171 G C -0.159 174.742 174.900 0.002 0.000 1.062 171 G CA 0.165 45.281 45.100 0.026 0.000 0.815 171 G HN 0.389 nan 8.290 nan 0.000 0.497 172 V N 0.824 120.726 119.914 -0.020 0.000 2.841 172 V HA 0.912 5.032 4.120 -0.000 0.000 0.310 172 V C 0.143 176.171 176.094 -0.111 0.000 1.090 172 V CA -0.691 61.484 62.300 -0.207 0.000 0.930 172 V CB 2.251 33.734 31.823 -0.565 0.000 1.014 172 V HN 0.531 nan 8.190 nan 0.000 0.425 173 M N 3.614 123.137 119.600 -0.129 0.000 2.346 173 M HA 0.398 4.877 4.480 -0.000 0.000 0.287 173 M C -0.431 175.881 176.300 0.021 0.000 1.100 173 M CA -0.056 55.269 55.300 0.041 0.000 0.950 173 M CB 2.264 34.853 32.600 -0.017 0.000 1.815 173 M HN 0.989 nan 8.290 nan 0.000 0.497 174 T N 1.742 116.373 114.554 0.128 0.000 1.654 174 T HA 0.584 4.934 4.350 -0.000 0.000 0.183 174 T C 0.152 175.032 174.700 0.299 0.000 0.710 174 T CA -0.130 62.063 62.100 0.156 0.000 1.182 174 T CB 0.677 69.631 68.868 0.144 0.000 3.311 174 T HN 0.697 nan 8.240 nan 0.000 0.424 175 N N 0.166 119.024 118.700 0.264 0.000 3.040 175 N HA 0.581 5.321 4.740 -0.000 0.000 0.339 175 N C -0.734 174.922 175.510 0.242 0.000 1.387 175 N CA -0.853 52.348 53.050 0.252 0.000 0.745 175 N CB 0.642 39.263 38.487 0.222 0.000 1.237 175 N HN 0.538 nan 8.380 nan 0.000 0.565 176 S N 1.648 117.472 115.700 0.205 0.000 2.584 176 S HA 0.189 4.659 4.470 -0.000 0.000 0.270 176 S C -2.030 172.632 174.600 0.102 0.000 1.346 176 S CA -0.774 57.509 58.200 0.137 0.000 1.018 176 S CB 0.492 63.753 63.200 0.101 0.000 0.899 176 S HN 0.367 nan 8.310 nan 0.000 0.542 177 P HA 0.241 nan 4.420 nan 0.000 0.342 177 P C 0.357 177.501 177.300 -0.261 0.000 1.369 177 P CA -0.385 62.284 63.100 -0.718 0.000 0.800 177 P CB -0.203 30.929 31.700 -0.946 0.000 1.884 178 G N -2.004 106.585 108.800 -0.352 0.000 2.594 178 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.243 178 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.243 178 G C 0.431 175.425 174.900 0.156 0.000 1.229 178 G CA -0.188 44.960 45.100 0.081 0.000 0.843 178 G HN 0.454 nan 8.290 nan 0.000 0.578 179 Y N 0.404 120.695 120.300 -0.015 0.000 2.114 179 Y HA -0.266 4.284 4.550 -0.000 0.000 0.282 179 Y C 2.693 178.455 175.900 -0.230 0.000 1.165 179 Y CA 2.736 60.710 58.100 -0.210 0.000 1.148 179 Y CB -0.071 38.075 38.460 -0.523 0.000 0.972 179 Y HN 0.717 nan 8.280 nan 0.000 0.504 180 E N -0.725 119.312 120.200 -0.272 0.000 2.118 180 E HA -0.294 4.056 4.350 -0.000 0.000 0.195 180 E C 2.011 178.492 176.600 -0.199 0.000 0.992 180 E CA 1.729 58.016 56.400 -0.189 0.000 0.804 180 E CB -0.696 29.057 29.700 0.088 0.000 0.741 180 E HN 0.658 nan 8.360 nan 0.000 0.458 181 W N 0.813 121.953 121.300 -0.266 0.000 2.333 181 W HA -0.243 4.417 4.660 -0.000 0.000 0.316 181 W C 2.243 178.492 176.519 -0.450 0.000 1.215 181 W CA 2.233 59.389 57.345 -0.315 0.000 1.278 181 W CB -0.280 28.981 29.460 -0.332 0.000 1.154 181 W HN 0.241 nan 8.180 nan 0.000 0.486 182 H N -0.627 118.287 119.070 -0.261 0.000 2.353 182 H HA -0.216 4.340 4.556 -0.000 0.000 0.300 182 H C 2.096 176.933 175.328 -0.820 0.000 1.090 182 H CA 2.049 57.658 56.048 -0.732 0.000 1.327 182 H CB -0.830 27.976 29.762 -1.594 0.000 1.383 182 H HN 0.385 nan 8.280 nan 0.000 0.508 183 Q N 0.410 119.795 119.800 -0.693 0.000 2.084 183 Q HA -0.124 4.216 4.340 -0.000 0.000 0.202 183 Q C 1.946 177.757 176.000 -0.315 0.000 0.978 183 Q CA 1.789 57.304 55.803 -0.480 0.000 0.844 183 Q CB 0.178 28.567 28.738 -0.581 0.000 0.898 183 Q HN 0.322 nan 8.270 nan 0.000 0.426 184 T N 0.748 115.072 114.554 -0.384 0.000 2.746 184 T HA -0.156 4.194 4.350 -0.000 0.000 0.267 184 T C 1.505 175.982 174.700 -0.372 0.000 1.039 184 T CA 1.312 63.207 62.100 -0.341 0.000 1.142 184 T CB -0.408 68.233 68.868 -0.380 0.000 0.866 184 T HN 0.449 nan 8.240 nan 0.000 0.444 185 N N 0.750 119.101 118.700 -0.582 0.000 2.149 185 N HA -0.104 4.636 4.740 -0.000 0.000 0.188 185 N C 1.861 177.341 175.510 -0.050 0.000 1.019 185 N CA 0.844 53.624 53.050 -0.450 0.000 0.857 185 N CB -0.218 37.814 38.487 -0.758 0.000 0.997 185 N HN 0.345 nan 8.380 nan 0.000 0.426 186 L N 0.876 122.099 121.223 0.000 0.000 2.064 186 L HA -0.239 4.101 4.340 -0.000 0.000 0.216 186 L C 2.531 179.546 176.870 0.242 0.000 1.077 186 L CA 1.488 56.454 54.840 0.211 0.000 0.766 186 L CB -0.460 41.670 42.059 0.119 0.000 0.890 186 L HN 0.198 nan 8.230 nan 0.000 0.435 187 R N -0.193 120.356 120.500 0.082 0.000 2.127 187 R HA -0.158 4.182 4.340 -0.000 0.000 0.238 187 R C 2.311 178.627 176.300 0.027 0.000 1.134 187 R CA 1.267 57.398 56.100 0.052 0.000 0.975 187 R CB -0.520 29.766 30.300 -0.023 0.000 0.865 187 R HN 0.407 nan 8.270 nan 0.000 0.447 188 A N -0.222 122.596 122.820 -0.003 0.000 2.168 188 A HA -0.096 4.224 4.320 -0.000 0.000 0.215 188 A C 0.749 178.106 177.584 -0.379 0.000 1.152 188 A CA 0.860 52.780 52.037 -0.194 0.000 0.716 188 A CB -0.111 18.727 19.000 -0.271 0.000 0.794 188 A HN 0.350 nan 8.150 nan 0.000 0.465 189 Y N -0.579 119.681 120.300 -0.067 0.000 2.660 189 Y HA 0.238 4.788 4.550 -0.000 0.000 0.254 189 Y C 1.569 177.346 175.900 -0.206 0.000 1.176 189 Y CA -0.480 57.500 58.100 -0.200 0.000 1.195 189 Y CB -0.295 37.954 38.460 -0.351 0.000 1.190 189 Y HN 0.431 nan 8.280 nan 0.000 0.535 190 I N -2.780 117.864 120.570 0.123 0.000 2.850 190 I HA -0.020 4.150 4.170 -0.000 0.000 0.266 190 I C 1.871 178.060 176.117 0.120 0.000 1.257 190 I CA 1.583 63.013 61.300 0.217 0.000 1.465 190 I CB -0.256 37.849 38.000 0.175 0.000 1.091 190 I HN 0.193 nan 8.210 nan 0.000 0.467 191 G N 1.140 109.944 108.800 0.007 0.000 2.985 191 G HA2 0.141 4.101 3.960 -0.000 0.000 0.209 191 G HA3 0.141 4.101 3.960 -0.000 0.000 0.209 191 G C 0.637 175.517 174.900 -0.033 0.000 1.165 191 G CA -0.096 44.997 45.100 -0.012 0.000 0.776 191 G HN 0.255 nan 8.290 nan 0.000 0.541 192 V N 2.613 122.473 119.914 -0.090 0.000 2.364 192 V HA 0.371 4.490 4.120 -0.000 0.000 0.252 192 V C 0.764 176.859 176.094 0.001 0.000 1.075 192 V CA 0.359 62.592 62.300 -0.112 0.000 1.033 192 V CB -0.199 31.405 31.823 -0.365 0.000 1.116 192 V HN 0.420 nan 8.190 nan 0.000 0.488 193 T N 3.015 117.549 114.554 -0.034 0.000 2.888 193 T HA 0.549 4.899 4.350 -0.000 0.000 0.288 193 T C -2.217 172.351 174.700 -0.221 0.000 1.063 193 T CA -1.989 59.978 62.100 -0.220 0.000 1.010 193 T CB 2.311 71.076 68.868 -0.172 0.000 1.214 193 T HN 0.256 nan 8.240 nan 0.000 0.533 194 P HA 0.106 nan 4.420 nan 0.000 0.225 194 P C -0.309 176.912 177.300 -0.132 0.000 1.156 194 P CA 0.435 63.396 63.100 -0.232 0.000 0.787 194 P CB -0.267 31.276 31.700 -0.262 0.000 0.802 195 N N 0.938 119.569 118.700 -0.115 0.000 2.498 195 N HA 0.271 5.011 4.740 -0.000 0.000 0.287 195 N C -2.481 172.998 175.510 -0.051 0.000 1.097 195 N CA -1.832 51.177 53.050 -0.069 0.000 0.973 195 N CB -0.213 38.242 38.487 -0.053 0.000 1.153 195 N HN 0.058 nan 8.380 nan 0.000 0.472 196 P HA 0.154 nan 4.420 nan 0.000 0.271 196 P C -2.409 174.869 177.300 -0.037 0.000 1.218 196 P CA -0.933 62.144 63.100 -0.038 0.000 0.780 196 P CB -0.202 31.478 31.700 -0.033 0.000 0.901 197 P HA 0.148 nan 4.420 nan 0.000 0.271 197 P C -0.105 177.174 177.300 -0.036 0.000 1.218 197 P CA -0.058 63.018 63.100 -0.041 0.000 0.780 197 P CB 0.678 32.347 31.700 -0.052 0.000 0.901 198 Q N 0.880 120.662 119.800 -0.030 0.000 2.421 198 Q HA 0.080 4.420 4.340 -0.000 0.000 0.255 198 Q C -0.079 175.904 176.000 -0.028 0.000 1.013 198 Q CA -0.136 55.652 55.803 -0.025 0.000 0.895 198 Q CB 0.412 29.138 28.738 -0.020 0.000 1.271 198 Q HN 0.420 nan 8.270 nan 0.000 0.460 199 D N 1.395 121.781 120.400 -0.024 0.000 2.362 199 D HA 0.264 4.904 4.640 -0.000 0.000 0.242 199 D C 0.031 176.318 176.300 -0.022 0.000 1.132 199 D CA 0.205 54.190 54.000 -0.024 0.000 0.907 199 D CB 0.538 41.328 40.800 -0.016 0.000 1.195 199 D HN 0.411 nan 8.370 nan 0.000 0.429 200 I N -3.197 117.359 120.570 -0.023 0.000 3.445 200 I HA 0.572 4.742 4.170 -0.000 0.000 0.303 200 I C -0.606 175.503 176.117 -0.015 0.000 1.129 200 I CA -1.064 60.224 61.300 -0.020 0.000 0.989 200 I CB 1.778 39.764 38.000 -0.024 0.000 1.314 200 I HN 0.022 nan 8.210 nan 0.000 0.488 201 M N 1.861 121.453 119.600 -0.012 0.000 2.572 201 M HA 0.511 4.991 4.480 -0.000 0.000 0.299 201 M C -1.342 174.953 176.300 -0.009 0.000 1.205 201 M CA -0.478 54.817 55.300 -0.009 0.000 0.876 201 M CB 2.577 35.173 32.600 -0.006 0.000 1.728 201 M HN 0.587 nan 8.290 nan 0.000 0.458 202 M N 1.815 121.412 119.600 -0.006 0.000 1.980 202 M HA 0.366 4.846 4.480 -0.000 0.000 0.282 202 M C 0.437 176.735 176.300 -0.003 0.000 0.878 202 M CA -0.046 55.251 55.300 -0.005 0.000 0.900 202 M CB 1.380 33.977 32.600 -0.005 0.000 1.577 202 M HN 1.079 nan 8.290 nan 0.000 0.396 203 G N 2.525 111.323 108.800 -0.003 0.000 2.565 203 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.295 203 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.295 203 G C 0.223 175.122 174.900 -0.001 0.000 1.165 203 G CA 0.462 45.560 45.100 -0.002 0.000 0.977 203 G HN 0.628 nan 8.290 nan 0.000 0.546 204 D N 0.938 121.338 120.400 -0.000 0.000 2.349 204 D HA 0.206 4.846 4.640 -0.000 0.000 0.214 204 D C 1.035 177.336 176.300 0.002 0.000 1.063 204 D CA 0.027 54.027 54.000 0.001 0.000 0.847 204 D CB 0.253 41.054 40.800 0.001 0.000 0.933 204 D HN 0.283 nan 8.370 nan 0.000 0.513 205 L N 1.694 122.918 121.223 0.002 0.000 2.290 205 L HA 0.124 4.464 4.340 -0.000 0.000 0.284 205 L C -0.214 176.658 176.870 0.003 0.000 1.078 205 L CA -0.186 54.657 54.840 0.005 0.000 0.815 205 L CB 0.925 42.988 42.059 0.006 0.000 1.162 205 L HN -0.274 nan 8.230 nan 0.000 0.435 206 D N 6.300 126.703 120.400 0.006 0.000 2.277 206 D HA 0.319 4.959 4.640 -0.000 0.000 0.249 206 D C -0.389 175.915 176.300 0.007 0.000 1.134 206 D CA 0.019 54.021 54.000 0.004 0.000 0.863 206 D CB 1.792 42.596 40.800 0.006 0.000 1.143 206 D HN 0.361 nan 8.370 nan 0.000 0.458 207 L N 2.003 123.225 121.223 -0.002 0.000 2.305 207 L HA 0.382 4.721 4.340 -0.000 0.000 0.284 207 L C 0.437 177.296 176.870 -0.018 0.000 1.013 207 L CA -0.277 54.558 54.840 -0.007 0.000 0.819 207 L CB 2.095 44.142 42.059 -0.020 0.000 1.227 207 L HN 0.174 nan 8.230 nan 0.000 0.417 208 T N 2.698 117.246 114.554 -0.011 0.000 2.896 208 T HA 0.597 4.947 4.350 -0.000 0.000 0.297 208 T C -2.519 172.160 174.700 -0.035 0.000 1.108 208 T CA -1.200 60.890 62.100 -0.016 0.000 1.004 208 T CB 1.915 70.789 68.868 0.009 0.000 1.159 208 T HN 0.271 nan 8.240 nan 0.000 0.499 209 P HA 0.211 nan 4.420 nan 0.000 0.269 209 P C 0.388 177.717 177.300 0.049 0.000 1.217 209 P CA -0.285 62.757 63.100 -0.098 0.000 0.783 209 P CB 0.250 31.913 31.700 -0.062 0.000 0.898 210 F N 0.001 119.946 119.950 -0.008 0.000 2.234 210 F HA 0.085 4.612 4.527 -0.000 0.000 0.299 210 F C 1.852 177.646 175.800 -0.010 0.000 1.087 210 F CA 1.507 59.502 58.000 -0.008 0.000 1.340 210 F CB -1.044 37.952 39.000 -0.006 0.000 1.031 210 F HN 0.519 nan 8.300 nan 0.000 0.500 211 G N -1.698 107.198 108.800 0.160 0.000 3.183 211 G HA2 0.283 4.243 3.960 -0.000 0.000 0.140 211 G HA3 0.283 4.243 3.960 -0.000 0.000 0.140 211 G C -0.999 173.923 174.900 0.037 0.000 1.209 211 G CA -0.362 44.786 45.100 0.080 0.000 1.438 211 G HN 0.009 nan 8.290 nan 0.000 0.700 212 Q N -1.025 118.789 119.800 0.023 0.000 2.385 212 Q HA 0.587 4.927 4.340 -0.000 0.000 0.262 212 Q C 0.832 176.829 176.000 -0.005 0.000 1.050 212 Q CA 0.754 56.555 55.803 -0.003 0.000 0.903 212 Q CB 1.494 30.222 28.738 -0.018 0.000 1.325 212 Q HN 1.854 nan 8.270 nan 0.000 0.485 213 G N -0.403 108.383 108.800 -0.022 0.000 2.234 213 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.235 213 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.235 213 G C 0.843 175.741 174.900 -0.002 0.000 0.997 213 G CA 0.675 45.765 45.100 -0.016 0.000 0.623 213 G HN 0.907 nan 8.290 nan 0.000 0.514 214 A N 0.824 123.633 122.820 -0.019 0.000 2.178 214 A HA 0.377 4.697 4.320 -0.000 0.000 0.218 214 A C 2.593 180.162 177.584 -0.025 0.000 1.157 214 A CA 2.036 54.053 52.037 -0.033 0.000 0.689 214 A CB -0.791 18.168 19.000 -0.068 0.000 0.787 214 A HN 1.651 nan 8.150 nan 0.000 0.465 215 G N -0.507 108.282 108.800 -0.018 0.000 2.471 215 G HA2 0.072 4.031 3.960 -0.000 0.000 0.219 215 G HA3 0.072 4.031 3.960 -0.000 0.000 0.219 215 G C 1.261 176.168 174.900 0.011 0.000 1.125 215 G CA 0.950 46.038 45.100 -0.020 0.000 0.775 215 G HN 0.669 nan 8.290 nan 0.000 0.548 216 G N -0.056 108.782 108.800 0.062 0.000 2.920 216 G HA2 0.208 4.168 3.960 -0.000 0.000 0.208 216 G HA3 0.208 4.168 3.960 -0.000 0.000 0.208 216 G C 0.607 175.533 174.900 0.043 0.000 1.159 216 G CA -0.416 44.749 45.100 0.109 0.000 0.784 216 G HN 0.375 nan 8.290 nan 0.000 0.535 217 L N 1.249 122.478 121.223 0.011 0.000 2.667 217 L HA 0.375 4.715 4.340 -0.000 0.000 0.278 217 L C 1.303 178.166 176.870 -0.012 0.000 1.217 217 L CA 1.522 56.358 54.840 -0.007 0.000 0.935 217 L CB 0.107 42.146 42.059 -0.033 0.000 1.193 217 L HN 0.360 nan 8.230 nan 0.000 0.493 218 G N 3.502 112.307 108.800 0.009 0.000 2.541 218 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.201 218 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.201 218 G C 0.219 175.195 174.900 0.128 0.000 1.026 218 G CA -0.057 45.064 45.100 0.035 0.000 0.687 218 G HN 0.667 nan 8.290 nan 0.000 0.492 219 L N 3.938 125.188 121.223 0.045 0.000 2.499 219 L HA 0.314 4.654 4.340 -0.000 0.000 0.273 219 L C -1.140 175.720 176.870 -0.017 0.000 1.195 219 L CA -0.937 53.876 54.840 -0.046 0.000 0.882 219 L CB 0.673 42.646 42.059 -0.143 0.000 1.133 219 L HN 0.212 nan 8.230 nan 0.000 0.483 220 P HA 0.150 nan 4.420 nan 0.000 0.279 220 P C 0.090 177.343 177.300 -0.079 0.000 1.239 220 P CA -0.406 62.672 63.100 -0.037 0.000 0.789 220 P CB 1.326 33.008 31.700 -0.031 0.000 0.933 221 G N 1.556 110.305 108.800 -0.085 0.000 3.126 221 G HA2 0.033 3.993 3.960 -0.000 0.000 0.224 221 G HA3 0.033 3.993 3.960 -0.000 0.000 0.224 221 G C 0.197 174.906 174.900 -0.318 0.000 1.142 221 G CA -0.126 44.882 45.100 -0.154 0.000 0.759 221 G HN 0.650 nan 8.290 nan 0.000 0.550 222 D N -0.982 119.271 120.400 -0.244 0.000 2.384 222 D HA 0.231 4.871 4.640 -0.000 0.000 0.244 222 D C 0.006 176.084 176.300 -0.370 0.000 1.251 222 D CA -0.626 53.206 54.000 -0.281 0.000 0.961 222 D CB 0.432 41.189 40.800 -0.072 0.000 1.116 222 D HN -0.045 nan 8.370 nan 0.000 0.484 223 F N -0.869 119.112 119.950 0.051 0.000 2.668 223 F HA 0.187 4.714 4.527 -0.000 0.000 0.297 223 F C 0.883 176.717 175.800 0.058 0.000 1.124 223 F CA -0.519 57.513 58.000 0.054 0.000 1.353 223 F CB -0.618 38.414 39.000 0.052 0.000 0.992 223 F HN 0.324 nan 8.300 nan 0.000 0.524 224 T N -2.595 112.059 114.554 0.166 0.000 2.813 224 T HA 0.121 4.471 4.350 -0.000 0.000 0.297 224 T C -1.627 173.174 174.700 0.167 0.000 1.036 224 T CA -1.452 60.733 62.100 0.141 0.000 1.044 224 T CB 1.292 70.218 68.868 0.096 0.000 0.993 224 T HN -0.132 nan 8.240 nan 0.000 0.535 225 P HA -0.118 nan 4.420 nan 0.000 0.216 225 P C 2.039 179.532 177.300 0.322 0.000 1.153 225 P CA 1.519 64.755 63.100 0.227 0.000 0.848 225 P CB -0.175 31.660 31.700 0.226 0.000 0.787 226 S N -0.213 115.680 115.700 0.322 0.000 2.356 226 S HA -0.137 4.333 4.470 -0.000 0.000 0.223 226 S C 2.167 176.928 174.600 0.268 0.000 1.032 226 S CA 1.271 59.712 58.200 0.401 0.000 1.005 226 S CB -1.616 61.746 63.200 0.269 0.000 0.867 226 S HN 0.113 nan 8.310 nan 0.000 0.449 227 A N 2.814 125.720 122.820 0.143 0.000 1.883 227 A HA -0.086 4.234 4.320 -0.000 0.000 0.217 227 A C 2.414 180.029 177.584 0.052 0.000 1.186 227 A CA 1.508 53.568 52.037 0.038 0.000 0.624 227 A CB -0.709 18.291 19.000 -0.000 0.000 0.822 227 A HN 0.582 nan 8.150 nan 0.000 0.444 228 R N -2.044 118.526 120.500 0.116 0.000 2.105 228 R HA -0.144 4.196 4.340 -0.000 0.000 0.239 228 R C 1.990 178.349 176.300 0.098 0.000 1.135 228 R CA 1.544 57.712 56.100 0.113 0.000 0.967 228 R CB -0.572 29.825 30.300 0.161 0.000 0.861 228 R HN 0.565 nan 8.270 nan 0.000 0.442 229 F N 1.381 121.344 119.950 0.022 0.000 2.069 229 F HA -0.247 4.280 4.527 -0.000 0.000 0.298 229 F C 1.990 177.772 175.800 -0.029 0.000 1.113 229 F CA 1.393 59.382 58.000 -0.017 0.000 1.214 229 F CB -0.213 38.788 39.000 0.003 0.000 0.978 229 F HN -0.108 nan 8.300 nan 0.000 0.474 230 L N 0.437 121.794 121.223 0.225 0.000 2.012 230 L HA -0.217 4.123 4.340 -0.000 0.000 0.210 230 L C 2.552 179.380 176.870 -0.069 0.000 1.073 230 L CA 1.718 56.601 54.840 0.073 0.000 0.748 230 L CB -1.340 40.593 42.059 -0.211 0.000 0.891 230 L HN 0.114 nan 8.230 nan 0.000 0.431 231 R N -1.404 118.994 120.500 -0.170 0.000 2.073 231 R HA -0.122 4.217 4.340 -0.000 0.000 0.234 231 R C 2.211 178.369 176.300 -0.236 0.000 1.134 231 R CA 1.340 57.243 56.100 -0.329 0.000 0.952 231 R CB -0.319 29.886 30.300 -0.157 0.000 0.850 231 R HN 0.191 nan 8.270 nan 0.000 0.433 232 V N 0.611 120.450 119.914 -0.125 0.000 2.343 232 V HA -0.235 3.885 4.120 -0.000 0.000 0.247 232 V C 2.308 178.309 176.094 -0.154 0.000 1.051 232 V CA 1.960 64.199 62.300 -0.101 0.000 1.036 232 V CB -0.586 31.136 31.823 -0.169 0.000 0.654 232 V HN 0.446 nan 8.190 nan 0.000 0.451 233 A N -1.095 121.573 122.820 -0.252 0.000 1.855 233 A HA -0.185 4.134 4.320 -0.000 0.000 0.215 233 A C 2.080 179.487 177.584 -0.296 0.000 1.191 233 A CA 1.672 53.534 52.037 -0.291 0.000 0.613 233 A CB -0.799 18.018 19.000 -0.305 0.000 0.829 233 A HN 0.518 nan 8.150 nan 0.000 0.442 234 Y N -1.426 118.758 120.300 -0.193 0.000 2.181 234 Y HA -0.257 4.293 4.550 -0.000 0.000 0.288 234 Y C 2.325 178.330 175.900 0.176 0.000 1.146 234 Y CA 1.655 59.675 58.100 -0.133 0.000 1.164 234 Y CB -0.452 37.783 38.460 -0.375 0.000 0.982 234 Y HN 0.510 nan 8.280 nan 0.000 0.515 235 W N 0.191 121.596 121.300 0.174 0.000 2.467 235 W HA -0.114 4.546 4.660 -0.000 0.000 0.275 235 W C 2.463 179.004 176.519 0.036 0.000 1.239 235 W CA 0.483 57.905 57.345 0.128 0.000 1.266 235 W CB -0.098 29.421 29.460 0.098 0.000 1.112 235 W HN -0.053 nan 8.180 nan 0.000 0.576 236 K N 1.980 122.480 120.400 0.167 0.000 2.025 236 K HA -0.225 4.095 4.320 -0.000 0.000 0.207 236 K C 2.045 178.627 176.600 -0.029 0.000 1.049 236 K CA 1.538 57.846 56.287 0.034 0.000 0.933 236 K CB -0.344 32.123 32.500 -0.055 0.000 0.714 236 K HN -0.010 nan 8.250 nan 0.000 0.438 237 K N -0.614 119.701 120.400 -0.140 0.000 2.063 237 K HA -0.178 4.142 4.320 -0.000 0.000 0.208 237 K C 1.464 177.858 176.600 -0.343 0.000 1.048 237 K CA 1.666 57.743 56.287 -0.351 0.000 0.928 237 K CB -0.064 32.008 32.500 -0.715 0.000 0.713 237 K HN 0.236 nan 8.250 nan 0.000 0.442 238 Y N 0.374 120.776 120.300 0.170 0.000 2.481 238 Y HA 0.058 4.608 4.550 -0.000 0.000 0.258 238 Y C 0.830 176.779 175.900 0.082 0.000 1.103 238 Y CA 0.322 58.512 58.100 0.150 0.000 1.287 238 Y CB 0.042 38.649 38.460 0.245 0.000 1.108 238 Y HN 0.015 nan 8.280 nan 0.000 0.529 239 T N -0.414 114.251 114.554 0.185 0.000 2.918 239 T HA 0.119 4.469 4.350 -0.000 0.000 0.302 239 T C 0.108 174.838 174.700 0.051 0.000 1.045 239 T CA -0.758 61.390 62.100 0.079 0.000 1.114 239 T CB 0.835 69.732 68.868 0.048 0.000 0.965 239 T HN 0.203 nan 8.240 nan 0.000 0.540 240 E N 1.681 121.896 120.200 0.025 0.000 2.467 240 E HA 0.017 4.367 4.350 -0.000 0.000 0.264 240 E C 0.328 176.932 176.600 0.006 0.000 1.020 240 E CA -0.076 56.333 56.400 0.016 0.000 0.945 240 E CB 0.471 30.172 29.700 0.002 0.000 0.942 240 E HN 0.478 nan 8.360 nan 0.000 0.449 241 K N 1.095 121.496 120.400 0.002 0.000 2.448 241 K HA 0.064 4.384 4.320 -0.000 0.000 0.278 241 K C -0.332 176.260 176.600 -0.015 0.000 1.009 241 K CA -0.105 56.177 56.287 -0.008 0.000 0.995 241 K CB 0.753 33.249 32.500 -0.007 0.000 0.917 241 K HN 0.538 nan 8.250 nan 0.000 0.481 242 A N 3.817 126.623 122.820 -0.024 0.000 2.450 242 A HA 0.046 4.366 4.320 -0.000 0.000 0.255 242 A C 0.843 178.409 177.584 -0.030 0.000 1.096 242 A CA 0.102 52.118 52.037 -0.035 0.000 0.778 242 A CB 0.277 19.244 19.000 -0.055 0.000 1.031 242 A HN 0.790 nan 8.150 nan 0.000 0.494 243 K N 0.831 121.214 120.400 -0.029 0.000 2.305 243 K HA -0.026 4.293 4.320 -0.000 0.000 0.199 243 K C 0.208 176.794 176.600 -0.024 0.000 1.047 243 K CA 1.345 57.619 56.287 -0.022 0.000 0.976 243 K CB 0.000 32.489 32.500 -0.018 0.000 0.765 243 K HN 0.973 nan 8.250 nan 0.000 0.474 244 N N -2.212 116.467 118.700 -0.035 0.000 3.243 244 N HA -0.028 4.712 4.740 -0.000 0.000 0.280 244 N C 0.110 175.588 175.510 -0.054 0.000 1.545 244 N CA -0.819 52.211 53.050 -0.034 0.000 0.854 244 N CB 0.494 38.963 38.487 -0.029 0.000 1.612 244 N HN -0.161 nan 8.380 nan 0.000 0.577 245 E N -0.721 119.450 120.200 -0.048 0.000 2.106 245 E HA -0.143 4.207 4.350 -0.000 0.000 0.192 245 E C 0.564 177.071 176.600 -0.155 0.000 0.984 245 E CA 1.780 58.136 56.400 -0.072 0.000 0.806 245 E CB -0.197 29.497 29.700 -0.010 0.000 0.750 245 E HN 0.652 nan 8.360 nan 0.000 0.458 246 T N 1.003 115.478 114.554 -0.132 0.000 2.777 246 T HA -0.109 4.241 4.350 -0.000 0.000 0.266 246 T C 1.527 176.105 174.700 -0.202 0.000 1.040 246 T CA 1.232 63.217 62.100 -0.191 0.000 1.141 246 T CB -0.153 68.647 68.868 -0.113 0.000 0.868 246 T HN 0.266 nan 8.240 nan 0.000 0.444 247 E N 0.622 120.742 120.200 -0.133 0.000 2.085 247 E HA -0.103 4.247 4.350 -0.000 0.000 0.194 247 E C 2.551 179.063 176.600 -0.146 0.000 0.994 247 E CA 1.016 57.350 56.400 -0.110 0.000 0.801 247 E CB -0.420 29.240 29.700 -0.066 0.000 0.743 247 E HN 0.543 nan 8.360 nan 0.000 0.453 248 G N 1.320 110.022 108.800 -0.164 0.000 2.491 248 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.218 248 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.218 248 G C 1.783 176.495 174.900 -0.313 0.000 1.180 248 G CA 1.155 46.142 45.100 -0.188 0.000 0.774 248 G HN 0.144 nan 8.290 nan 0.000 0.562 249 V N 1.308 120.939 119.914 -0.472 0.000 2.287 249 V HA -0.209 3.911 4.120 -0.000 0.000 0.248 249 V C 3.269 178.947 176.094 -0.694 0.000 1.053 249 V CA 2.566 64.404 62.300 -0.770 0.000 1.027 249 V CB -1.058 30.115 31.823 -1.083 0.000 0.646 249 V HN 0.659 nan 8.190 nan 0.000 0.447 250 T N -1.635 112.664 114.554 -0.425 0.000 2.904 250 T HA -0.165 4.185 4.350 -0.000 0.000 0.267 250 T C 1.643 176.226 174.700 -0.194 0.000 1.059 250 T CA 1.864 63.780 62.100 -0.305 0.000 1.137 250 T CB -0.673 68.071 68.868 -0.207 0.000 0.879 250 T HN 0.585 nan 8.240 nan 0.000 0.467 251 N N 0.553 119.192 118.700 -0.102 0.000 2.120 251 N HA 0.022 4.762 4.740 -0.000 0.000 0.188 251 N C 1.938 177.447 175.510 -0.001 0.000 1.024 251 N CA 1.228 54.287 53.050 0.014 0.000 0.852 251 N CB -0.245 38.231 38.487 -0.019 0.000 1.003 251 N HN 0.344 nan 8.380 nan 0.000 0.424 252 L N 0.095 121.247 121.223 -0.120 0.000 2.046 252 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 252 L C 1.830 178.743 176.870 0.072 0.000 1.077 252 L CA 0.973 55.756 54.840 -0.096 0.000 0.747 252 L CB -0.301 41.614 42.059 -0.240 0.000 0.896 252 L HN 0.168 nan 8.230 nan 0.000 0.432 253 F N -1.064 118.798 119.950 -0.147 0.000 2.407 253 F HA -0.128 4.399 4.527 -0.000 0.000 0.299 253 F C 2.635 178.362 175.800 -0.122 0.000 1.097 253 F CA 0.731 58.635 58.000 -0.160 0.000 1.422 253 F CB -0.916 37.947 39.000 -0.227 0.000 1.067 253 F HN 0.168 nan 8.300 nan 0.000 0.539 254 H N -0.300 118.846 119.070 0.126 0.000 2.333 254 H HA 0.017 4.573 4.556 -0.000 0.000 0.302 254 H C 2.519 177.886 175.328 0.065 0.000 1.075 254 H CA 1.334 57.416 56.048 0.058 0.000 1.348 254 H CB -0.467 29.301 29.762 0.010 0.000 1.393 254 H HN 0.182 nan 8.280 nan 0.000 0.509 255 I N 0.615 121.311 120.570 0.210 0.000 2.127 255 I HA -0.277 3.893 4.170 -0.000 0.000 0.241 255 I C 2.200 178.425 176.117 0.180 0.000 1.075 255 I CA 1.133 62.548 61.300 0.192 0.000 1.334 255 I CB -0.329 37.759 38.000 0.146 0.000 1.040 255 I HN 0.096 nan 8.210 nan 0.000 0.405 256 L N 0.635 121.937 121.223 0.132 0.000 2.549 256 L HA -0.122 4.218 4.340 -0.000 0.000 0.229 256 L C 2.545 179.472 176.870 0.096 0.000 1.158 256 L CA 0.942 55.838 54.840 0.094 0.000 0.842 256 L CB -0.574 41.517 42.059 0.053 0.000 0.952 256 L HN 0.384 nan 8.230 nan 0.000 0.452 257 S N -1.476 114.294 115.700 0.117 0.000 2.489 257 S HA -0.116 4.354 4.470 -0.000 0.000 0.228 257 S C 2.034 176.730 174.600 0.160 0.000 0.995 257 S CA 0.721 58.984 58.200 0.105 0.000 0.934 257 S CB -0.254 63.016 63.200 0.116 0.000 0.771 257 S HN 0.501 nan 8.310 nan 0.000 0.522 258 S N 1.196 117.019 115.700 0.206 0.000 2.561 258 S HA 0.089 4.559 4.470 -0.000 0.000 0.225 258 S C 1.101 175.870 174.600 0.282 0.000 0.977 258 S CA 0.288 58.642 58.200 0.256 0.000 0.926 258 S CB -0.325 63.102 63.200 0.379 0.000 0.769 258 S HN 1.022 nan 8.310 nan 0.000 0.533 259 V N -0.881 119.195 119.914 0.270 0.000 2.991 259 V HA 0.490 4.610 4.120 -0.000 0.000 0.355 259 V C -0.376 175.854 176.094 0.227 0.000 1.384 259 V CA -0.771 61.730 62.300 0.335 0.000 1.171 259 V CB -1.170 30.778 31.823 0.208 0.000 1.190 259 V HN 0.309 nan 8.190 nan 0.000 0.540 260 N N 1.646 120.457 118.700 0.184 0.000 2.414 260 N HA 0.508 5.248 4.740 -0.000 0.000 0.256 260 N C -0.526 174.891 175.510 -0.155 0.000 1.029 260 N CA -0.443 52.613 53.050 0.011 0.000 0.948 260 N CB 0.843 39.338 38.487 0.013 0.000 1.102 260 N HN 0.539 nan 8.380 nan 0.000 0.496 261 I N 4.941 125.316 120.570 -0.325 0.000 2.301 261 I HA 0.313 4.482 4.170 -0.000 0.000 0.292 261 I C -1.981 174.081 176.117 -0.091 0.000 1.046 261 I CA -2.145 58.828 61.300 -0.544 0.000 1.282 261 I CB 1.082 38.735 38.000 -0.578 0.000 1.409 261 I HN 0.389 nan 8.210 nan 0.000 0.484 262 P HA 0.120 nan 4.420 nan 0.000 0.271 262 P C -0.715 176.648 177.300 0.105 0.000 1.216 262 P CA -0.522 62.662 63.100 0.140 0.000 0.776 262 P CB 0.486 32.237 31.700 0.085 0.000 0.881 263 K N 1.767 122.224 120.400 0.094 0.000 2.511 263 K HA 0.229 4.549 4.320 -0.000 0.000 0.280 263 K C 1.399 177.961 176.600 -0.063 0.000 1.008 263 K CA 1.435 57.627 56.287 -0.158 0.000 1.050 263 K CB -0.537 31.696 32.500 -0.445 0.000 0.889 263 K HN 0.833 nan 8.250 nan 0.000 0.484 264 G N 0.990 109.759 108.800 -0.052 0.000 2.254 264 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.225 264 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.225 264 G C 0.732 175.640 174.900 0.014 0.000 1.003 264 G CA 0.262 45.350 45.100 -0.020 0.000 0.622 264 G HN 0.602 nan 8.290 nan 0.000 0.507 265 V N -0.767 119.164 119.914 0.028 0.000 2.951 265 V HA 0.566 4.686 4.120 -0.000 0.000 0.255 265 V C 0.880 177.021 176.094 0.078 0.000 1.088 265 V CA 1.224 63.567 62.300 0.072 0.000 1.109 265 V CB 0.386 32.288 31.823 0.132 0.000 0.724 265 V HN 0.657 nan 8.190 nan 0.000 0.471 266 V N 2.435 122.370 119.914 0.035 0.000 2.483 266 V HA 0.532 4.652 4.120 -0.000 0.000 0.297 266 V C -0.410 175.691 176.094 0.012 0.000 1.027 266 V CA -0.531 61.793 62.300 0.039 0.000 0.855 266 V CB 1.554 33.394 31.823 0.029 0.000 0.995 266 V HN 0.342 nan 8.190 nan 0.000 0.424 267 L N 3.921 125.151 121.223 0.011 0.000 2.342 267 L HA 0.669 5.009 4.340 -0.000 0.000 0.271 267 L C 0.872 177.733 176.870 -0.015 0.000 1.008 267 L CA -0.558 54.278 54.840 -0.008 0.000 0.818 267 L CB 2.436 44.491 42.059 -0.006 0.000 1.296 267 L HN 0.774 nan 8.230 nan 0.000 0.427 268 T N -2.766 111.767 114.554 -0.035 0.000 2.753 268 T HA 0.127 4.477 4.350 -0.000 0.000 0.309 268 T C 0.939 175.623 174.700 -0.027 0.000 1.043 268 T CA -0.531 61.545 62.100 -0.039 0.000 0.964 268 T CB 0.492 69.319 68.868 -0.068 0.000 1.206 268 T HN 0.586 nan 8.240 nan 0.000 0.528 269 N N 0.171 118.854 118.700 -0.028 0.000 2.270 269 N HA -0.096 4.644 4.740 -0.000 0.000 0.181 269 N C 1.721 177.217 175.510 -0.024 0.000 1.016 269 N CA 0.790 53.827 53.050 -0.022 0.000 0.870 269 N CB -0.164 38.309 38.487 -0.024 0.000 0.979 269 N HN 0.663 nan 8.380 nan 0.000 0.431 270 E N 0.309 120.491 120.200 -0.031 0.000 2.338 270 E HA -0.049 4.301 4.350 -0.000 0.000 0.197 270 E C 0.938 177.521 176.600 -0.028 0.000 1.007 270 E CA 0.728 57.110 56.400 -0.030 0.000 0.849 270 E CB -0.220 29.457 29.700 -0.040 0.000 0.774 270 E HN 0.483 nan 8.360 nan 0.000 0.506 271 G N 0.509 109.292 108.800 -0.028 0.000 2.141 271 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.242 271 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.242 271 G C 0.065 174.947 174.900 -0.030 0.000 0.982 271 G CA 0.354 45.439 45.100 -0.024 0.000 0.662 271 G HN 0.158 nan 8.290 nan 0.000 0.527 272 K N 1.058 121.432 120.400 -0.044 0.000 2.218 272 K HA 0.560 4.880 4.320 -0.000 0.000 0.276 272 K C 0.833 177.403 176.600 -0.049 0.000 1.022 272 K CA 0.521 56.775 56.287 -0.055 0.000 0.946 272 K CB 0.971 33.416 32.500 -0.091 0.000 1.000 272 K HN 0.244 nan 8.250 nan 0.000 0.468 273 T N 0.773 115.310 114.554 -0.028 0.000 2.780 273 T HA 0.154 4.504 4.350 -0.000 0.000 0.294 273 T C -0.568 174.158 174.700 0.044 0.000 0.949 273 T CA -0.758 61.342 62.100 0.001 0.000 1.074 273 T CB 0.556 69.414 68.868 -0.016 0.000 0.910 273 T HN 0.462 nan 8.240 nan 0.000 0.501 274 D N 4.021 124.422 120.400 0.002 0.000 2.359 274 D HA 0.419 5.059 4.640 -0.000 0.000 0.230 274 D C -0.793 175.520 176.300 0.021 0.000 1.118 274 D CA -0.282 53.689 54.000 -0.049 0.000 0.844 274 D CB 0.170 40.915 40.800 -0.092 0.000 1.059 274 D HN 0.640 nan 8.370 nan 0.000 0.493 275 Y N -0.450 119.770 120.300 -0.134 0.000 2.609 275 Y HA 0.537 5.086 4.550 -0.000 0.000 0.342 275 Y C -0.520 175.339 175.900 -0.069 0.000 1.058 275 Y CA -1.353 56.673 58.100 -0.125 0.000 1.055 275 Y CB 0.654 39.010 38.460 -0.173 0.000 1.292 275 Y HN -0.009 nan 8.280 nan 0.000 0.476 276 T N 3.648 118.220 114.554 0.030 0.000 2.840 276 T HA 0.204 4.554 4.350 -0.000 0.000 0.276 276 T C 1.313 176.067 174.700 0.090 0.000 0.912 276 T CA 0.259 62.347 62.100 -0.020 0.000 1.116 276 T CB -0.596 68.279 68.868 0.012 0.000 0.895 276 T HN 0.666 nan 8.240 nan 0.000 0.570 277 I N 2.314 122.776 120.570 -0.179 0.000 2.252 277 I HA -0.007 4.163 4.170 -0.000 0.000 0.245 277 I C 0.718 176.936 176.117 0.167 0.000 1.102 277 I CA 1.059 62.369 61.300 0.016 0.000 1.385 277 I CB -0.029 37.979 38.000 0.014 0.000 1.064 277 I HN 0.684 nan 8.210 nan 0.000 0.414 278 Y N -1.775 118.519 120.300 -0.010 0.000 2.705 278 Y HA 0.660 5.210 4.550 -0.000 0.000 0.332 278 Y C -1.074 174.790 175.900 -0.060 0.000 1.221 278 Y CA -1.493 56.565 58.100 -0.070 0.000 1.059 278 Y CB 0.961 39.355 38.460 -0.109 0.000 1.298 278 Y HN -0.341 nan 8.280 nan 0.000 0.459 279 T N 2.109 116.732 114.554 0.116 0.000 3.011 279 T HA 0.617 4.967 4.350 -0.000 0.000 0.303 279 T C -1.132 173.671 174.700 0.172 0.000 0.997 279 T CA -0.732 61.322 62.100 -0.076 0.000 1.007 279 T CB 1.069 69.634 68.868 -0.505 0.000 1.017 279 T HN 0.935 nan 8.240 nan 0.000 0.443 280 S N 1.444 117.358 115.700 0.357 0.000 2.634 280 S HA 0.975 5.445 4.470 -0.000 0.000 0.296 280 S C -0.863 173.903 174.600 0.277 0.000 1.104 280 S CA -1.061 57.375 58.200 0.393 0.000 0.920 280 S CB 2.162 65.587 63.200 0.375 0.000 1.111 280 S HN 1.107 nan 8.310 nan 0.000 0.493 281 A N 1.064 123.914 122.820 0.049 0.000 2.515 281 A HA 0.864 5.184 4.320 -0.000 0.000 0.298 281 A C -1.153 176.414 177.584 -0.028 0.000 1.059 281 A CA -0.799 51.182 52.037 -0.093 0.000 0.698 281 A CB 1.462 20.220 19.000 -0.404 0.000 1.289 281 A HN 0.823 nan 8.150 nan 0.000 0.404 282 M N 0.778 120.432 119.600 0.091 0.000 2.501 282 M HA 0.490 4.970 4.480 -0.000 0.000 0.293 282 M C -1.112 175.305 176.300 0.195 0.000 1.192 282 M CA -0.175 55.245 55.300 0.199 0.000 0.886 282 M CB 2.435 35.222 32.600 0.311 0.000 1.710 282 M HN 0.761 nan 8.290 nan 0.000 0.457 283 C N 1.963 121.382 119.300 0.199 0.000 2.340 283 C HA 0.804 5.264 4.460 -0.000 0.000 0.323 283 C C 1.396 176.456 174.990 0.117 0.000 1.260 283 C CA -0.135 58.970 59.018 0.145 0.000 1.464 283 C CB 0.295 28.128 27.740 0.157 0.000 2.156 283 C HN 1.046 nan 8.230 nan 0.000 0.476 284 A N 3.999 126.875 122.820 0.094 0.000 1.902 284 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 284 A C 2.046 179.658 177.584 0.047 0.000 1.181 284 A CA 1.636 53.714 52.037 0.069 0.000 0.623 284 A CB -0.230 18.801 19.000 0.052 0.000 0.818 284 A HN 0.941 nan 8.150 nan 0.000 0.443 285 Q N 0.198 120.023 119.800 0.042 0.000 2.212 285 Q HA -0.062 4.278 4.340 -0.000 0.000 0.199 285 Q C 2.104 178.124 176.000 0.032 0.000 0.950 285 Q CA 1.679 57.499 55.803 0.028 0.000 0.863 285 Q CB -0.815 27.937 28.738 0.022 0.000 0.944 285 Q HN 0.753 nan 8.270 nan 0.000 0.465 286 S N 0.452 116.179 115.700 0.046 0.000 2.486 286 S HA 0.098 4.568 4.470 -0.000 0.000 0.220 286 S C 0.443 175.065 174.600 0.037 0.000 1.011 286 S CA 0.142 58.367 58.200 0.041 0.000 0.921 286 S CB 0.076 63.309 63.200 0.055 0.000 0.785 286 S HN 0.262 nan 8.310 nan 0.000 0.517 287 K N 0.850 121.282 120.400 0.053 0.000 3.129 287 K HA -0.157 4.163 4.320 -0.000 0.000 0.273 287 K C -0.942 175.683 176.600 0.041 0.000 1.123 287 K CA 0.819 57.142 56.287 0.060 0.000 0.800 287 K CB -2.584 29.945 32.500 0.048 0.000 1.238 287 K HN 0.682 nan 8.250 nan 0.000 0.492 288 N N -0.023 118.684 118.700 0.011 0.000 2.509 288 N HA 0.408 5.148 4.740 -0.000 0.000 0.287 288 N C -0.961 174.468 175.510 -0.136 0.000 1.121 288 N CA -0.701 52.267 53.050 -0.137 0.000 0.977 288 N CB 0.615 38.923 38.487 -0.298 0.000 1.167 288 N HN 0.173 nan 8.380 nan 0.000 0.476 289 Y N 2.122 122.208 120.300 -0.358 0.000 2.331 289 Y HA 0.381 4.931 4.550 -0.000 0.000 0.334 289 Y C -1.528 174.229 175.900 -0.239 0.000 0.960 289 Y CA -0.722 57.281 58.100 -0.162 0.000 1.130 289 Y CB 0.535 38.979 38.460 -0.027 0.000 1.164 289 Y HN 0.469 nan 8.280 nan 0.000 0.458 290 Y N 6.578 126.715 120.300 -0.272 0.000 2.468 290 Y HA 0.651 5.201 4.550 -0.000 0.000 0.342 290 Y C -0.834 175.105 175.900 0.065 0.000 1.021 290 Y CA -1.259 56.803 58.100 -0.063 0.000 1.079 290 Y CB 1.627 40.011 38.460 -0.126 0.000 1.226 290 Y HN 0.508 nan 8.280 nan 0.000 0.460 291 F N -0.134 119.928 119.950 0.186 0.000 2.665 291 F HA 0.765 5.292 4.527 -0.000 0.000 0.308 291 F C -1.983 173.854 175.800 0.060 0.000 1.112 291 F CA -1.597 56.494 58.000 0.152 0.000 0.972 291 F CB 1.524 40.590 39.000 0.109 0.000 1.295 291 F HN 0.438 nan 8.300 nan 0.000 0.440 292 K N 3.118 123.475 120.400 -0.073 0.000 2.395 292 K HA 0.903 5.223 4.320 -0.000 0.000 0.247 292 K C -1.771 174.766 176.600 -0.105 0.000 0.973 292 K CA -1.040 55.098 56.287 -0.248 0.000 0.828 292 K CB 2.903 35.215 32.500 -0.314 0.000 1.272 292 K HN 0.785 nan 8.250 nan 0.000 0.439 293 L N -1.236 119.896 121.223 -0.153 0.000 2.283 293 L HA 0.449 4.789 4.340 -0.000 0.000 0.259 293 L C 1.180 178.028 176.870 -0.037 0.000 1.027 293 L CA -1.100 53.670 54.840 -0.116 0.000 0.828 293 L CB 0.077 41.956 42.059 -0.301 0.000 1.380 293 L HN 0.645 nan 8.230 nan 0.000 0.425 294 Y N 0.513 120.795 120.300 -0.029 0.000 2.030 294 Y HA -0.308 4.242 4.550 -0.000 0.000 0.272 294 Y C 1.722 177.622 175.900 -0.000 0.000 1.185 294 Y CA 2.405 60.524 58.100 0.032 0.000 1.120 294 Y CB -0.017 38.545 38.460 0.170 0.000 0.955 294 Y HN 0.691 nan 8.280 nan 0.000 0.495 295 D N -0.194 120.310 120.400 0.173 0.000 2.328 295 D HA -0.014 4.626 4.640 -0.000 0.000 0.226 295 D C -0.266 176.035 176.300 0.001 0.000 1.066 295 D CA 0.487 54.543 54.000 0.092 0.000 0.861 295 D CB -0.517 40.387 40.800 0.173 0.000 0.912 295 D HN 0.432 nan 8.370 nan 0.000 0.521 296 N N 0.137 118.806 118.700 -0.051 0.000 2.549 296 N HA -0.004 4.736 4.740 -0.000 0.000 0.290 296 N C 0.490 175.924 175.510 -0.126 0.000 1.122 296 N CA -0.107 52.898 53.050 -0.075 0.000 0.885 296 N CB 1.184 39.637 38.487 -0.057 0.000 1.455 296 N HN -0.214 nan 8.380 nan 0.000 0.521 297 S N 2.379 118.006 115.700 -0.122 0.000 2.593 297 S HA 0.047 4.517 4.470 -0.000 0.000 0.217 297 S C 0.830 175.357 174.600 -0.122 0.000 0.966 297 S CA -0.143 57.974 58.200 -0.139 0.000 0.914 297 S CB 0.038 63.162 63.200 -0.127 0.000 0.776 297 S HN 0.555 nan 8.310 nan 0.000 0.523 298 R N 1.439 121.871 120.500 -0.114 0.000 2.316 298 R HA 0.345 4.685 4.340 -0.000 0.000 0.314 298 R C -0.591 175.618 176.300 -0.152 0.000 1.069 298 R CA -0.338 55.699 56.100 -0.104 0.000 0.959 298 R CB 0.194 30.443 30.300 -0.085 0.000 0.987 298 R HN 0.383 nan 8.270 nan 0.000 0.446 299 I N 2.696 123.205 120.570 -0.101 0.000 2.588 299 I HA 0.004 4.174 4.170 -0.000 0.000 0.283 299 I C 0.313 176.337 176.117 -0.154 0.000 1.119 299 I CA 0.553 61.800 61.300 -0.088 0.000 1.419 299 I CB 1.455 39.495 38.000 0.067 0.000 1.394 299 I HN 0.524 nan 8.210 nan 0.000 0.562 300 S N 4.361 119.863 115.700 -0.330 0.000 2.482 300 S HA 0.787 5.257 4.470 -0.000 0.000 0.303 300 S C -0.476 174.054 174.600 -0.115 0.000 1.091 300 S CA -0.618 57.400 58.200 -0.304 0.000 1.057 300 S CB 1.851 64.699 63.200 -0.586 0.000 1.031 300 S HN 0.704 nan 8.310 nan 0.000 0.485 301 A N 2.543 125.323 122.820 -0.067 0.000 2.365 301 A HA 0.847 5.167 4.320 -0.000 0.000 0.318 301 A C -1.102 176.370 177.584 -0.186 0.000 1.091 301 A CA -0.608 51.341 52.037 -0.147 0.000 0.763 301 A CB 1.128 19.998 19.000 -0.217 0.000 1.248 301 A HN 0.606 nan 8.150 nan 0.000 0.442 302 V N 1.459 121.237 119.914 -0.227 0.000 2.540 302 V HA 0.614 4.734 4.120 -0.000 0.000 0.302 302 V C 0.246 176.203 176.094 -0.228 0.000 1.035 302 V CA -0.444 61.643 62.300 -0.354 0.000 0.873 302 V CB 1.957 33.447 31.823 -0.556 0.000 0.992 302 V HN 0.991 nan 8.190 nan 0.000 0.428 303 S N 4.140 119.734 115.700 -0.176 0.000 2.442 303 S HA 0.381 4.851 4.470 -0.000 0.000 0.297 303 S C 0.571 175.148 174.600 -0.039 0.000 1.131 303 S CA -0.547 57.597 58.200 -0.094 0.000 1.092 303 S CB 1.263 64.425 63.200 -0.063 0.000 0.998 303 S HN 0.667 nan 8.310 nan 0.000 0.478 304 L N 5.675 126.892 121.223 -0.009 0.000 2.027 304 L HA 0.110 4.450 4.340 -0.000 0.000 0.206 304 L C 1.937 178.821 176.870 0.022 0.000 1.074 304 L CA 1.911 56.761 54.840 0.017 0.000 0.745 304 L CB -0.673 41.408 42.059 0.036 0.000 0.898 304 L HN 0.698 nan 8.230 nan 0.000 0.433 305 M N -0.132 119.480 119.600 0.019 0.000 2.446 305 M HA -0.013 4.467 4.480 -0.000 0.000 0.263 305 M C 2.194 178.506 176.300 0.020 0.000 1.066 305 M CA 1.197 56.510 55.300 0.021 0.000 1.087 305 M CB -1.919 30.692 32.600 0.019 0.000 1.406 305 M HN 0.445 nan 8.290 nan 0.000 0.459 306 A N -0.639 122.193 122.820 0.019 0.000 2.167 306 A HA -0.012 4.308 4.320 -0.000 0.000 0.214 306 A C 1.101 178.707 177.584 0.037 0.000 1.151 306 A CA 0.706 52.758 52.037 0.025 0.000 0.735 306 A CB -0.111 18.901 19.000 0.021 0.000 0.802 306 A HN 0.327 nan 8.150 nan 0.000 0.467 307 E N -0.106 120.119 120.200 0.042 0.000 2.254 307 E HA 0.181 4.531 4.350 -0.000 0.000 0.258 307 E C -0.823 175.791 176.600 0.022 0.000 1.033 307 E CA -0.888 55.536 56.400 0.040 0.000 0.893 307 E CB 0.304 30.035 29.700 0.051 0.000 1.204 307 E HN 0.251 nan 8.360 nan 0.000 0.425 308 N N 1.109 119.817 118.700 0.013 0.000 2.401 308 N HA 0.047 4.787 4.740 -0.000 0.000 0.255 308 N C 0.380 175.892 175.510 0.004 0.000 1.110 308 N CA 0.033 53.088 53.050 0.009 0.000 0.949 308 N CB 0.111 38.601 38.487 0.005 0.000 1.110 308 N HN 0.369 nan 8.380 nan 0.000 0.490 309 L N 2.166 123.395 121.223 0.011 0.000 2.610 309 L HA 0.086 4.426 4.340 -0.000 0.000 0.232 309 L C 0.307 177.186 176.870 0.014 0.000 1.149 309 L CA 0.430 55.276 54.840 0.011 0.000 0.872 309 L CB -0.395 41.683 42.059 0.032 0.000 0.992 309 L HN 0.530 nan 8.230 nan 0.000 0.447 310 N N -1.210 117.497 118.700 0.013 0.000 2.204 310 N HA 0.048 4.788 4.740 -0.000 0.000 0.219 310 N C 0.089 175.606 175.510 0.013 0.000 1.151 310 N CA -0.200 52.859 53.050 0.015 0.000 0.867 310 N CB 0.602 39.097 38.487 0.013 0.000 1.043 310 N HN 0.087 nan 8.380 nan 0.000 0.516 311 S N 0.682 116.386 115.700 0.006 0.000 2.566 311 S HA -0.035 4.435 4.470 -0.000 0.000 0.280 311 S C 1.236 175.855 174.600 0.033 0.000 1.343 311 S CA -0.149 58.055 58.200 0.006 0.000 1.036 311 S CB 0.891 64.084 63.200 -0.012 0.000 0.866 311 S HN 0.260 nan 8.310 nan 0.000 0.526 312 Q N 0.482 120.302 119.800 0.033 0.000 2.212 312 Q HA 0.032 4.372 4.340 -0.000 0.000 0.199 312 Q C -0.212 175.872 176.000 0.140 0.000 0.950 312 Q CA 0.837 56.672 55.803 0.053 0.000 0.863 312 Q CB 0.031 28.777 28.738 0.013 0.000 0.944 312 Q HN 0.647 nan 8.270 nan 0.000 0.465 313 D N 0.372 120.825 120.400 0.089 0.000 2.326 313 D HA 0.251 4.891 4.640 -0.000 0.000 0.251 313 D C -0.315 175.965 176.300 -0.032 0.000 1.023 313 D CA -0.638 53.420 54.000 0.097 0.000 0.966 313 D CB 1.474 42.286 40.800 0.021 0.000 1.156 313 D HN -0.108 nan 8.370 nan 0.000 0.494 314 L N 1.088 122.230 121.223 -0.136 0.000 2.416 314 L HA 0.197 4.537 4.340 -0.000 0.000 0.272 314 L C 0.048 176.779 176.870 -0.233 0.000 1.161 314 L CA 0.250 54.901 54.840 -0.315 0.000 0.845 314 L CB 0.184 42.027 42.059 -0.360 0.000 1.119 314 L HN 0.230 nan 8.230 nan 0.000 0.464 315 I N 2.801 123.221 120.570 -0.250 0.000 2.328 315 I HA 0.311 4.480 4.170 -0.000 0.000 0.287 315 I C 0.260 176.146 176.117 -0.385 0.000 1.012 315 I CA -0.329 60.799 61.300 -0.287 0.000 1.195 315 I CB 1.288 39.163 38.000 -0.207 0.000 1.350 315 I HN 0.649 nan 8.210 nan 0.000 0.464 316 T N 2.678 116.935 114.554 -0.496 0.000 2.918 316 T HA 0.723 5.073 4.350 -0.000 0.000 0.286 316 T C -0.731 173.538 174.700 -0.718 0.000 1.026 316 T CA -0.594 61.240 62.100 -0.444 0.000 1.031 316 T CB 1.308 70.017 68.868 -0.264 0.000 1.046 316 T HN 0.164 nan 8.240 nan 0.000 0.479 317 F N 0.570 120.483 119.950 -0.062 0.000 2.507 317 F HA 0.570 5.097 4.527 -0.000 0.000 0.328 317 F C 0.301 176.123 175.800 0.036 0.000 1.136 317 F CA -1.080 56.927 58.000 0.011 0.000 0.930 317 F CB 1.878 40.915 39.000 0.061 0.000 1.166 317 F HN 0.524 nan 8.300 nan 0.000 0.436 318 E N 1.733 122.058 120.200 0.209 0.000 2.349 318 E HA 0.218 4.568 4.350 -0.000 0.000 0.265 318 E C -1.144 175.697 176.600 0.403 0.000 1.064 318 E CA -0.256 56.254 56.400 0.184 0.000 0.886 318 E CB 0.613 30.380 29.700 0.112 0.000 1.036 318 E HN 0.319 nan 8.360 nan 0.000 0.413 319 W N 1.558 122.935 121.300 0.130 0.000 2.238 319 W HA 0.188 4.848 4.660 -0.000 0.000 0.321 319 W C -0.027 176.602 176.519 0.182 0.000 1.293 319 W CA -0.466 57.007 57.345 0.213 0.000 1.204 319 W CB 0.359 29.922 29.460 0.172 0.000 1.167 319 W HN 0.327 nan 8.180 nan 0.000 0.553 320 D N 2.351 122.987 120.400 0.393 0.000 2.472 320 D HA 0.158 4.798 4.640 -0.000 0.000 0.234 320 D C 0.777 177.192 176.300 0.193 0.000 1.088 320 D CA -0.494 53.648 54.000 0.236 0.000 0.882 320 D CB 0.447 41.340 40.800 0.156 0.000 1.037 320 D HN 0.208 nan 8.370 nan 0.000 0.520 321 R N 1.899 122.533 120.500 0.223 0.000 2.328 321 R HA 0.087 4.427 4.340 -0.000 0.000 0.200 321 R C 0.335 176.711 176.300 0.127 0.000 0.983 321 R CA 0.276 56.493 56.100 0.195 0.000 1.062 321 R CB 0.094 30.545 30.300 0.251 0.000 0.956 321 R HN 0.108 nan 8.270 nan 0.000 0.479 322 K N 0.371 120.828 120.400 0.095 0.000 2.110 322 K HA 0.120 4.440 4.320 -0.000 0.000 0.263 322 K C -0.553 176.069 176.600 0.036 0.000 0.975 322 K CA -0.768 55.557 56.287 0.064 0.000 0.895 322 K CB 1.593 34.127 32.500 0.056 0.000 1.060 322 K HN -0.137 nan 8.250 nan 0.000 0.448 323 Q N 1.913 121.726 119.800 0.022 0.000 2.281 323 Q HA -0.028 4.312 4.340 -0.000 0.000 0.267 323 Q C -0.660 175.336 176.000 -0.006 0.000 1.053 323 Q CA 0.432 56.233 55.803 -0.003 0.000 0.905 323 Q CB 0.297 29.030 28.738 -0.008 0.000 1.195 323 Q HN 0.241 nan 8.270 nan 0.000 0.398 324 D N 5.317 125.706 120.400 -0.017 0.000 2.608 324 D HA 0.071 4.711 4.640 -0.000 0.000 0.224 324 D C -0.390 175.899 176.300 -0.017 0.000 1.123 324 D CA -0.264 53.728 54.000 -0.014 0.000 1.030 324 D CB -0.224 40.562 40.800 -0.022 0.000 1.093 324 D HN 0.449 nan 8.370 nan 0.000 0.497 325 I N 1.672 122.235 120.570 -0.012 0.000 2.556 325 I HA 0.065 4.235 4.170 -0.000 0.000 0.284 325 I C 0.989 177.101 176.117 -0.008 0.000 1.114 325 I CA -0.090 61.203 61.300 -0.012 0.000 1.418 325 I CB 0.253 38.248 38.000 -0.008 0.000 1.394 325 I HN 0.087 nan 8.210 nan 0.000 0.552 326 K N 7.048 127.443 120.400 -0.010 0.000 2.227 326 K HA 0.226 4.546 4.320 -0.000 0.000 0.280 326 K C -0.401 176.196 176.600 -0.005 0.000 1.041 326 K CA -0.542 55.741 56.287 -0.007 0.000 0.905 326 K CB 0.805 33.300 32.500 -0.008 0.000 1.068 326 K HN 0.552 nan 8.250 nan 0.000 0.470 327 Q N 4.647 124.446 119.800 -0.002 0.000 2.294 327 Q HA 0.102 4.442 4.340 -0.000 0.000 0.257 327 Q C 0.425 176.424 176.000 -0.002 0.000 0.955 327 Q CA -0.383 55.419 55.803 -0.001 0.000 0.936 327 Q CB 1.213 29.952 28.738 0.001 0.000 1.188 327 Q HN 0.507 nan 8.270 nan 0.000 0.420 328 L N 1.909 123.131 121.223 -0.002 0.000 2.249 328 L HA -0.036 4.304 4.340 -0.000 0.000 0.207 328 L C 0.611 177.480 176.870 -0.001 0.000 1.090 328 L CA 1.303 56.141 54.840 -0.002 0.000 0.802 328 L CB -0.385 41.672 42.059 -0.003 0.000 0.947 328 L HN 0.722 nan 8.230 nan 0.000 0.453 329 N N -2.198 116.502 118.700 -0.001 0.000 3.102 329 N HA 0.123 4.863 4.740 -0.000 0.000 0.299 329 N C -0.517 174.994 175.510 0.000 0.000 1.482 329 N CA -0.791 52.259 53.050 -0.000 0.000 0.785 329 N CB 0.400 38.886 38.487 -0.000 0.000 1.680 329 N HN -0.142 nan 8.380 nan 0.000 0.594 330 Q N 0.648 120.449 119.800 0.001 0.000 2.513 330 Q HA 0.304 4.644 4.340 -0.000 0.000 0.227 330 Q C -0.543 175.458 176.000 0.002 0.000 1.257 330 Q CA -0.308 55.496 55.803 0.002 0.000 0.915 330 Q CB -0.326 28.414 28.738 0.002 0.000 1.507 330 Q HN 0.420 nan 8.270 nan 0.000 0.543 331 V N 2.552 122.467 119.914 0.001 0.000 3.185 331 V HA -0.001 4.119 4.120 -0.000 0.000 0.305 331 V C 0.860 176.955 176.094 0.002 0.000 1.090 331 V CA -0.270 62.030 62.300 0.001 0.000 1.107 331 V CB 1.045 32.868 31.823 0.000 0.000 1.061 331 V HN 0.690 nan 8.190 nan 0.000 0.480 332 N N 0.283 118.984 118.700 0.003 0.000 2.320 332 N HA 0.190 4.930 4.740 -0.000 0.000 0.237 332 N C -0.061 175.452 175.510 0.005 0.000 1.129 332 N CA -0.056 52.996 53.050 0.004 0.000 0.854 332 N CB -0.193 38.296 38.487 0.003 0.000 1.083 332 N HN 0.534 nan 8.380 nan 0.000 0.504 333 V N 0.458 120.375 119.914 0.005 0.000 5.720 333 V HA -0.298 3.822 4.120 -0.000 0.000 0.167 333 V C 0.115 176.213 176.094 0.008 0.000 0.719 333 V CA 0.971 63.275 62.300 0.007 0.000 0.518 333 V CB -1.383 30.445 31.823 0.009 0.000 0.203 333 V HN 0.410 nan 8.190 nan 0.000 0.402 334 M N 0.000 119.604 119.600 0.006 0.000 2.572 334 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 334 M CA 0.000 55.304 55.300 0.007 0.000 0.988 334 M CB 0.000 32.604 32.600 0.006 0.000 1.302 334 M HN 0.000 nan 8.290 nan 0.000 0.411