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 2iwm_1_D DATA FIRST_RESID 1 DATA SEQUENCE MLGSSSLSIR TTDDKSLFAR TMDFTMEPDS KVIIVPRNYG IRLLEKENVV DATA SEQUENCE INNSYAFVGM GSTDITSPVL YDGVNEKGLM GAMLYYATFA TYADEPKKGT DATA SEQUENCE RGINPVYVIS QVLGNCVTVD DVIEKLTSYT LLNEANIILG FAPPLHYTFT DATA SEQUENCE DASGESIVIE PDKTGITIHR KTIGVMTNSP GYEWHQTNLR AYIGVTPNPP DATA SEQUENCE QDIMMGDLDL TPFGQGAGGL GLPGDFTPSA RFLRVAYWKK YTEKAKNETE DATA SEQUENCE GVTNLFHILS SVNIPKGVVL TNEGKTDYTI YTSAMCAQSK NYYFKLYDNS DATA SEQUENCE RISAVSLMAE NLNSQDLITF EWDRKQDIKQ LNQ 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.893 176.300 -0.678 0.000 1.140 1 M CA 0.000 54.944 55.300 -0.593 0.000 0.988 1 M CB 0.000 32.487 32.600 -0.188 0.000 1.302 2 L N 1.921 122.886 121.223 -0.430 0.000 3.088 2 L HA 0.574 4.914 4.340 -0.000 0.000 0.337 2 L C -0.224 176.521 176.870 -0.208 0.000 1.293 2 L CA -0.128 54.414 54.840 -0.496 0.000 0.784 2 L CB 1.405 43.359 42.059 -0.175 0.000 1.215 2 L HN 1.009 nan 8.230 nan 0.000 0.581 3 G N -0.232 108.485 108.800 -0.138 0.000 2.351 3 G HA2 0.305 4.265 3.960 -0.000 0.000 0.472 3 G HA3 0.305 4.265 3.960 -0.000 0.000 0.472 3 G C -1.140 173.753 174.900 -0.012 0.000 1.570 3 G CA -0.260 44.839 45.100 -0.002 0.000 0.921 3 G HN 0.078 nan 8.290 nan 0.000 0.674 4 S N -0.308 115.418 115.700 0.043 0.000 2.552 4 S HA 0.862 5.332 4.470 -0.000 0.000 0.272 4 S C -0.436 174.187 174.600 0.038 0.000 1.150 4 S CA -0.750 57.451 58.200 0.002 0.000 0.849 4 S CB 1.969 65.165 63.200 -0.008 0.000 1.113 4 S HN 1.235 nan 8.310 nan 0.000 0.458 5 S N 1.689 117.388 115.700 -0.002 0.000 2.578 5 S HA 0.946 5.416 4.470 -0.000 0.000 0.301 5 S C -0.436 174.134 174.600 -0.050 0.000 1.091 5 S CA -0.756 57.439 58.200 -0.009 0.000 1.032 5 S CB 1.534 64.732 63.200 -0.004 0.000 1.064 5 S HN 1.126 nan 8.310 nan 0.000 0.508 6 S N 1.219 116.877 115.700 -0.070 0.000 2.537 6 S HA 0.807 5.277 4.470 -0.000 0.000 0.271 6 S C -1.152 173.382 174.600 -0.110 0.000 1.148 6 S CA -0.998 57.134 58.200 -0.112 0.000 0.868 6 S CB 0.821 64.052 63.200 0.052 0.000 1.115 6 S HN 1.011 nan 8.310 nan 0.000 0.461 7 L N -0.550 120.566 121.223 -0.179 0.000 2.568 7 L HA 0.979 5.319 4.340 -0.000 0.000 0.257 7 L C -0.868 175.992 176.870 -0.017 0.000 1.024 7 L CA -0.897 53.901 54.840 -0.069 0.000 0.854 7 L CB 1.602 43.605 42.059 -0.094 0.000 1.460 7 L HN 0.946 nan 8.230 nan 0.000 0.409 8 S N 0.474 116.232 115.700 0.097 0.000 2.634 8 S HA 0.938 5.408 4.470 -0.000 0.000 0.296 8 S C -0.512 174.112 174.600 0.040 0.000 1.104 8 S CA -0.553 57.722 58.200 0.125 0.000 0.920 8 S CB 2.000 65.343 63.200 0.238 0.000 1.111 8 S HN 0.993 nan 8.310 nan 0.000 0.493 9 I N -2.066 118.520 120.570 0.027 0.000 3.279 9 I HA 0.886 5.056 4.170 -0.000 0.000 0.315 9 I C -1.002 175.118 176.117 0.005 0.000 1.187 9 I CA -1.357 59.943 61.300 -0.000 0.000 0.953 9 I CB 2.054 40.037 38.000 -0.027 0.000 1.279 9 I HN 0.701 nan 8.210 nan 0.000 0.465 10 R N 1.338 121.834 120.500 -0.006 0.000 2.532 10 R HA 0.618 4.958 4.340 -0.000 0.000 0.297 10 R C -0.589 175.703 176.300 -0.014 0.000 0.984 10 R CA -0.073 56.024 56.100 -0.004 0.000 0.884 10 R CB 1.624 31.924 30.300 -0.000 0.000 1.182 10 R HN 0.993 nan 8.270 nan 0.000 0.442 11 T N -0.430 114.113 114.554 -0.017 0.000 2.788 11 T HA 0.145 4.495 4.350 -0.000 0.000 0.280 11 T C 1.020 175.711 174.700 -0.015 0.000 0.984 11 T CA 0.043 62.130 62.100 -0.022 0.000 0.972 11 T CB 1.121 69.972 68.868 -0.028 0.000 1.039 11 T HN 0.668 nan 8.240 nan 0.000 0.530 12 T N -2.877 111.668 114.554 -0.015 0.000 3.169 12 T HA 0.138 4.488 4.350 -0.000 0.000 0.250 12 T C 0.770 175.464 174.700 -0.009 0.000 1.111 12 T CA 0.152 62.245 62.100 -0.011 0.000 1.010 12 T CB -0.269 68.592 68.868 -0.010 0.000 0.984 12 T HN 0.645 nan 8.240 nan 0.000 0.537 13 D N 1.317 121.711 120.400 -0.010 0.000 2.369 13 D HA 0.078 4.718 4.640 -0.000 0.000 0.211 13 D C 0.189 176.486 176.300 -0.004 0.000 1.077 13 D CA -0.200 53.795 54.000 -0.008 0.000 0.842 13 D CB -0.271 40.521 40.800 -0.013 0.000 0.947 13 D HN 0.212 nan 8.370 nan 0.000 0.509 14 D N 0.421 120.819 120.400 -0.004 0.000 2.870 14 D HA -0.175 4.465 4.640 -0.000 0.000 0.228 14 D C -0.387 175.914 176.300 0.003 0.000 1.147 14 D CA 0.756 54.755 54.000 -0.000 0.000 0.757 14 D CB -0.807 39.993 40.800 0.000 0.000 1.091 14 D HN 0.446 nan 8.370 nan 0.000 0.429 15 K N 0.231 120.632 120.400 0.002 0.000 2.207 15 K HA 0.529 4.849 4.320 -0.000 0.000 0.255 15 K C -0.134 176.472 176.600 0.010 0.000 0.941 15 K CA -0.502 55.790 56.287 0.008 0.000 0.825 15 K CB 2.036 34.539 32.500 0.005 0.000 1.119 15 K HN -0.185 nan 8.250 nan 0.000 0.430 16 S N 2.079 117.793 115.700 0.024 0.000 2.489 16 S HA 0.544 5.014 4.470 -0.000 0.000 0.291 16 S C -0.882 173.752 174.600 0.057 0.000 1.151 16 S CA -0.688 57.534 58.200 0.038 0.000 1.082 16 S CB 0.508 63.734 63.200 0.045 0.000 1.019 16 S HN 0.295 nan 8.310 nan 0.000 0.492 17 L N 3.051 124.310 121.223 0.060 0.000 2.409 17 L HA 0.672 5.012 4.340 -0.000 0.000 0.262 17 L C -1.047 175.906 176.870 0.140 0.000 0.992 17 L CA -0.438 54.444 54.840 0.071 0.000 0.817 17 L CB 1.747 43.788 42.059 -0.030 0.000 1.350 17 L HN 0.663 nan 8.230 nan 0.000 0.411 18 F N 2.144 122.101 119.950 0.011 0.000 2.551 18 F HA 0.906 5.433 4.527 -0.000 0.000 0.316 18 F C -0.730 175.095 175.800 0.042 0.000 1.089 18 F CA -0.518 57.497 58.000 0.026 0.000 0.915 18 F CB 1.713 40.743 39.000 0.050 0.000 1.186 18 F HN 0.553 nan 8.300 nan 0.000 0.456 19 A N 4.809 126.984 122.820 -1.074 0.000 2.556 19 A HA 0.952 5.272 4.320 -0.000 0.000 0.294 19 A C -1.563 175.544 177.584 -0.795 0.000 1.091 19 A CA -0.957 50.663 52.037 -0.695 0.000 0.704 19 A CB 1.911 20.799 19.000 -0.187 0.000 1.300 19 A HN 0.984 nan 8.150 nan 0.000 0.406 20 R N -0.717 119.568 120.500 -0.358 0.000 2.604 20 R HA 0.648 4.988 4.340 -0.000 0.000 0.270 20 R C -0.525 175.685 176.300 -0.150 0.000 1.052 20 R CA 0.106 56.077 56.100 -0.216 0.000 0.902 20 R CB 0.323 30.567 30.300 -0.094 0.000 1.233 20 R HN 0.830 nan 8.270 nan 0.000 0.455 21 T N -0.099 114.356 114.554 -0.165 0.000 2.882 21 T HA 0.537 4.887 4.350 -0.000 0.000 0.287 21 T C 0.131 174.639 174.700 -0.319 0.000 1.014 21 T CA -0.778 61.179 62.100 -0.239 0.000 1.049 21 T CB 0.908 69.684 68.868 -0.152 0.000 1.001 21 T HN 0.711 nan 8.240 nan 0.000 0.525 22 M N 2.151 121.448 119.600 -0.505 0.000 2.151 22 M HA 0.428 4.908 4.480 -0.000 0.000 0.290 22 M C -2.103 174.003 176.300 -0.323 0.000 0.965 22 M CA -0.445 54.578 55.300 -0.462 0.000 0.930 22 M CB 1.560 33.686 32.600 -0.789 0.000 1.560 22 M HN 0.526 nan 8.290 nan 0.000 0.438 23 D N 4.808 125.080 120.400 -0.214 0.000 2.217 23 D HA 0.577 5.217 4.640 -0.000 0.000 0.243 23 D C -1.293 174.947 176.300 -0.099 0.000 1.054 23 D CA 0.193 54.078 54.000 -0.191 0.000 0.838 23 D CB 1.726 42.442 40.800 -0.141 0.000 1.162 23 D HN 0.501 nan 8.370 nan 0.000 0.472 24 F N -0.197 119.498 119.950 -0.425 0.000 2.923 24 F HA 0.236 4.763 4.527 -0.000 0.000 0.323 24 F C 0.882 176.478 175.800 -0.340 0.000 1.189 24 F CA -0.839 56.956 58.000 -0.342 0.000 0.930 24 F CB 0.967 39.801 39.000 -0.276 0.000 1.414 24 F HN 0.186 nan 8.300 nan 0.000 0.496 25 T N -0.532 113.360 114.554 -1.102 0.000 3.037 25 T HA 0.346 4.696 4.350 -0.000 0.000 0.252 25 T C -0.060 174.411 174.700 -0.381 0.000 1.073 25 T CA 0.738 62.447 62.100 -0.651 0.000 1.091 25 T CB 0.014 68.503 68.868 -0.632 0.000 0.935 25 T HN 0.460 nan 8.240 nan 0.000 0.488 26 M N 0.423 119.700 119.600 -0.538 0.000 2.490 26 M HA 0.449 4.929 4.480 -0.000 0.000 0.286 26 M C -1.876 174.443 176.300 0.032 0.000 1.185 26 M CA -0.969 54.263 55.300 -0.113 0.000 0.912 26 M CB 1.457 33.983 32.600 -0.124 0.000 1.744 26 M HN -0.001 nan 8.290 nan 0.000 0.494 27 E N 1.245 121.549 120.200 0.174 0.000 2.070 27 E HA 0.462 4.811 4.350 -0.000 0.000 0.282 27 E C -2.457 174.224 176.600 0.135 0.000 1.104 27 E CA -1.536 55.007 56.400 0.239 0.000 0.876 27 E CB -0.011 29.906 29.700 0.362 0.000 1.055 27 E HN 0.499 nan 8.360 nan 0.000 0.401 28 P HA 0.036 nan 4.420 nan 0.000 0.293 28 P C -0.517 176.743 177.300 -0.066 0.000 1.298 28 P CA -0.445 62.697 63.100 0.069 0.000 0.757 28 P CB 0.429 32.194 31.700 0.109 0.000 1.262 29 D N -0.528 119.824 120.400 -0.081 0.000 2.336 29 D HA 0.316 4.956 4.640 -0.000 0.000 0.249 29 D C -0.916 175.249 176.300 -0.226 0.000 1.213 29 D CA 0.238 54.130 54.000 -0.181 0.000 0.870 29 D CB -0.243 40.484 40.800 -0.120 0.000 1.076 29 D HN 0.110 nan 8.370 nan 0.000 0.483 30 S N 3.570 118.982 115.700 -0.480 0.000 2.549 30 S HA 0.720 5.190 4.470 -0.000 0.000 0.280 30 S C -0.680 173.490 174.600 -0.718 0.000 1.109 30 S CA -1.046 56.886 58.200 -0.447 0.000 0.905 30 S CB 2.154 65.210 63.200 -0.241 0.000 1.081 30 S HN 0.534 nan 8.310 nan 0.000 0.477 31 K N -0.394 119.777 120.400 -0.382 0.000 2.507 31 K HA 0.562 4.882 4.320 -0.000 0.000 0.284 31 K C -1.434 175.078 176.600 -0.147 0.000 1.038 31 K CA -0.802 55.332 56.287 -0.255 0.000 0.903 31 K CB 0.313 32.699 32.500 -0.190 0.000 1.531 31 K HN 0.351 nan 8.250 nan 0.000 0.430 32 V N 1.867 121.729 119.914 -0.088 0.000 2.508 32 V HA 0.278 4.398 4.120 -0.000 0.000 0.281 32 V C 0.203 176.261 176.094 -0.060 0.000 1.041 32 V CA -0.291 61.914 62.300 -0.158 0.000 1.016 32 V CB 0.166 31.918 31.823 -0.117 0.000 0.984 32 V HN 0.494 nan 8.190 nan 0.000 0.478 33 I N 5.922 126.384 120.570 -0.179 0.000 2.465 33 I HA 0.493 4.663 4.170 -0.000 0.000 0.291 33 I C -0.440 175.550 176.117 -0.213 0.000 1.014 33 I CA -0.454 60.734 61.300 -0.187 0.000 1.093 33 I CB 2.037 39.890 38.000 -0.245 0.000 1.267 33 I HN 0.378 nan 8.210 nan 0.000 0.431 34 I N 6.394 126.849 120.570 -0.190 0.000 2.330 34 I HA 0.310 4.480 4.170 -0.000 0.000 0.289 34 I C -0.505 175.366 176.117 -0.410 0.000 1.001 34 I CA -0.797 60.361 61.300 -0.236 0.000 1.193 34 I CB 1.792 39.747 38.000 -0.074 0.000 1.345 34 I HN 0.202 nan 8.210 nan 0.000 0.461 35 V N 8.938 128.447 119.914 -0.675 0.000 2.350 35 V HA 0.292 4.412 4.120 -0.000 0.000 0.276 35 V C -1.930 173.840 176.094 -0.541 0.000 1.028 35 V CA -1.596 60.217 62.300 -0.812 0.000 0.860 35 V CB 1.097 32.126 31.823 -1.324 0.000 0.990 35 V HN 0.576 nan 8.190 nan 0.000 0.453 36 P HA 0.255 nan 4.420 nan 0.000 0.274 36 P C -0.210 177.093 177.300 0.005 0.000 1.246 36 P CA -0.661 62.375 63.100 -0.106 0.000 0.795 36 P CB 0.862 32.535 31.700 -0.046 0.000 1.006 37 R N 0.865 121.394 120.500 0.048 0.000 2.697 37 R HA -0.059 4.281 4.340 -0.000 0.000 0.265 37 R C 0.733 177.079 176.300 0.075 0.000 1.009 37 R CA 0.698 56.842 56.100 0.074 0.000 1.099 37 R CB -0.795 29.542 30.300 0.061 0.000 0.965 37 R HN 0.586 nan 8.270 nan 0.000 0.428 38 N N -0.289 118.446 118.700 0.059 0.000 2.708 38 N HA -0.315 4.425 4.740 -0.000 0.000 0.251 38 N C 0.151 175.696 175.510 0.058 0.000 1.123 38 N CA 0.900 53.971 53.050 0.035 0.000 0.739 38 N CB -1.111 37.381 38.487 0.008 0.000 1.113 38 N HN 0.644 nan 8.380 nan 0.000 0.561 39 Y N 1.043 121.327 120.300 -0.025 0.000 2.337 39 Y HA 0.128 4.678 4.550 -0.000 0.000 0.293 39 Y C 1.436 177.313 175.900 -0.038 0.000 1.123 39 Y CA 1.606 59.682 58.100 -0.041 0.000 1.201 39 Y CB 0.222 38.644 38.460 -0.064 0.000 1.011 39 Y HN 0.261 nan 8.280 nan 0.000 0.545 40 G N 1.440 110.295 108.800 0.091 0.000 3.039 40 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.686 40 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.686 40 G C -1.387 173.542 174.900 0.049 0.000 1.066 40 G CA -0.343 44.754 45.100 -0.005 0.000 0.774 40 G HN 0.161 nan 8.290 nan 0.000 0.591 41 I N 2.852 123.411 120.570 -0.018 0.000 2.466 41 I HA 0.435 4.605 4.170 -0.000 0.000 0.289 41 I C 0.881 176.839 176.117 -0.266 0.000 1.026 41 I CA -1.107 60.124 61.300 -0.115 0.000 1.078 41 I CB 1.742 39.696 38.000 -0.076 0.000 1.249 41 I HN 0.548 nan 8.210 nan 0.000 0.429 42 R N 3.205 123.462 120.500 -0.404 0.000 2.756 42 R HA 0.063 4.403 4.340 -0.000 0.000 0.264 42 R C 0.673 176.655 176.300 -0.530 0.000 1.026 42 R CA -0.330 55.523 56.100 -0.411 0.000 1.121 42 R CB 0.963 31.072 30.300 -0.320 0.000 0.999 42 R HN 0.411 nan 8.270 nan 0.000 0.449 43 L N 1.868 122.937 121.223 -0.256 0.000 2.221 43 L HA 0.244 4.584 4.340 -0.000 0.000 0.202 43 L C 0.567 177.447 176.870 0.016 0.000 1.074 43 L CA 1.384 56.112 54.840 -0.186 0.000 0.795 43 L CB -0.077 41.873 42.059 -0.181 0.000 0.960 43 L HN 0.404 nan 8.230 nan 0.000 0.458 44 L N -1.455 119.795 121.223 0.044 0.000 2.393 44 L HA 0.312 4.652 4.340 -0.000 0.000 0.260 44 L C 0.986 177.943 176.870 0.145 0.000 1.002 44 L CA -0.567 54.340 54.840 0.111 0.000 0.818 44 L CB 2.093 44.168 42.059 0.027 0.000 1.369 44 L HN -0.200 nan 8.230 nan 0.000 0.412 45 E N 0.596 120.885 120.200 0.149 0.000 2.216 45 E HA -0.060 4.290 4.350 -0.000 0.000 0.192 45 E C 0.827 177.460 176.600 0.055 0.000 0.988 45 E CA 1.062 57.531 56.400 0.115 0.000 0.834 45 E CB 0.269 30.008 29.700 0.066 0.000 0.772 45 E HN 0.378 nan 8.360 nan 0.000 0.479 46 K N 0.448 120.870 120.400 0.037 0.000 2.437 46 K HA 0.128 4.448 4.320 -0.000 0.000 0.198 46 K C -0.250 176.358 176.600 0.014 0.000 1.024 46 K CA 0.173 56.473 56.287 0.022 0.000 1.148 46 K CB 0.540 33.050 32.500 0.017 0.000 0.860 46 K HN -0.013 nan 8.250 nan 0.000 0.515 47 E N -0.252 119.956 120.200 0.013 0.000 2.363 47 E HA 0.046 4.396 4.350 -0.000 0.000 0.281 47 E C -0.917 175.677 176.600 -0.009 0.000 0.953 47 E CA -0.442 55.959 56.400 0.000 0.000 0.778 47 E CB 1.314 31.011 29.700 -0.004 0.000 1.220 47 E HN 0.106 nan 8.360 nan 0.000 0.431 48 N N 0.047 118.737 118.700 -0.017 0.000 2.270 48 N HA 0.043 4.783 4.740 -0.000 0.000 0.198 48 N C -0.008 175.477 175.510 -0.042 0.000 1.117 48 N CA -0.180 52.853 53.050 -0.028 0.000 0.845 48 N CB 0.305 38.776 38.487 -0.025 0.000 0.980 48 N HN 0.065 nan 8.380 nan 0.000 0.486 49 V N 1.309 121.198 119.914 -0.041 0.000 2.539 49 V HA -0.036 4.084 4.120 -0.000 0.000 0.300 49 V C 0.245 176.295 176.094 -0.074 0.000 1.019 49 V CA 0.072 62.343 62.300 -0.050 0.000 1.160 49 V CB 0.258 32.055 31.823 -0.043 0.000 0.901 49 V HN 0.090 nan 8.190 nan 0.000 0.481 50 V N 7.009 126.879 119.914 -0.074 0.000 2.435 50 V HA 0.442 4.562 4.120 -0.000 0.000 0.290 50 V C 0.120 176.168 176.094 -0.077 0.000 1.030 50 V CA -0.613 61.630 62.300 -0.094 0.000 0.881 50 V CB 1.897 33.662 31.823 -0.096 0.000 0.983 50 V HN 0.589 nan 8.190 nan 0.000 0.445 51 I N 4.492 125.013 120.570 -0.081 0.000 2.331 51 I HA 0.262 4.432 4.170 -0.000 0.000 0.292 51 I C 0.470 176.565 176.117 -0.037 0.000 0.998 51 I CA -0.127 61.143 61.300 -0.049 0.000 1.267 51 I CB 1.196 39.177 38.000 -0.032 0.000 1.386 51 I HN 0.639 nan 8.210 nan 0.000 0.476 52 N N 7.311 125.990 118.700 -0.035 0.000 2.475 52 N HA 0.016 4.756 4.740 -0.000 0.000 0.267 52 N C -0.523 174.971 175.510 -0.027 0.000 1.169 52 N CA -0.263 52.770 53.050 -0.030 0.000 0.947 52 N CB 0.738 39.200 38.487 -0.042 0.000 1.061 52 N HN 0.578 nan 8.380 nan 0.000 0.466 53 N N 2.564 121.272 118.700 0.013 0.000 2.419 53 N HA 0.047 4.787 4.740 -0.000 0.000 0.264 53 N C 0.373 175.844 175.510 -0.065 0.000 1.031 53 N CA -0.393 52.666 53.050 0.016 0.000 0.951 53 N CB 1.466 40.059 38.487 0.177 0.000 1.101 53 N HN 0.262 nan 8.380 nan 0.000 0.488 54 S N 1.621 117.167 115.700 -0.256 0.000 2.370 54 S HA -0.093 4.377 4.470 -0.000 0.000 0.226 54 S C -0.101 174.293 174.600 -0.345 0.000 1.033 54 S CA 1.165 59.084 58.200 -0.469 0.000 1.011 54 S CB -0.354 62.231 63.200 -1.024 0.000 0.852 54 S HN 0.641 nan 8.310 nan 0.000 0.457 55 Y N 0.099 120.463 120.300 0.107 0.000 2.446 55 Y HA 0.690 5.240 4.550 -0.000 0.000 0.338 55 Y C 0.243 176.286 175.900 0.237 0.000 1.055 55 Y CA -2.061 56.121 58.100 0.136 0.000 1.101 55 Y CB 0.579 39.104 38.460 0.109 0.000 1.221 55 Y HN 0.024 nan 8.280 nan 0.000 0.460 56 A N 3.402 126.428 122.820 0.344 0.000 2.354 56 A HA 0.742 5.062 4.320 -0.000 0.000 0.269 56 A C -0.890 176.893 177.584 0.332 0.000 1.109 56 A CA -0.250 51.914 52.037 0.212 0.000 0.800 56 A CB -0.372 18.675 19.000 0.078 0.000 1.045 56 A HN 0.679 nan 8.150 nan 0.000 0.489 57 F N 0.055 120.031 119.950 0.043 0.000 2.650 57 F HA 0.799 5.326 4.527 -0.000 0.000 0.320 57 F C -0.766 175.026 175.800 -0.014 0.000 1.091 57 F CA -1.384 56.635 58.000 0.032 0.000 0.962 57 F CB 1.604 40.634 39.000 0.050 0.000 1.363 57 F HN 0.502 nan 8.300 nan 0.000 0.482 58 V N 0.692 120.683 119.914 0.129 0.000 2.760 58 V HA 0.970 5.090 4.120 -0.000 0.000 0.309 58 V C -0.640 175.380 176.094 -0.124 0.000 1.077 58 V CA 0.194 62.455 62.300 -0.065 0.000 0.910 58 V CB 1.433 33.222 31.823 -0.057 0.000 1.008 58 V HN 1.478 nan 8.190 nan 0.000 0.424 59 G N 4.607 113.184 108.800 -0.373 0.000 2.550 59 G HA2 0.544 4.504 3.960 -0.000 0.000 0.293 59 G HA3 0.544 4.504 3.960 -0.000 0.000 0.293 59 G C -1.775 172.778 174.900 -0.579 0.000 1.402 59 G CA -0.913 43.903 45.100 -0.474 0.000 0.784 59 G HN 0.852 nan 8.290 nan 0.000 0.482 60 M N 0.550 119.963 119.600 -0.312 0.000 2.233 60 M HA 0.725 5.205 4.480 -0.000 0.000 0.355 60 M C 0.489 176.537 176.300 -0.420 0.000 1.191 60 M CA 0.610 55.772 55.300 -0.230 0.000 1.101 60 M CB 1.162 33.754 32.600 -0.014 0.000 1.592 60 M HN 1.245 nan 8.290 nan 0.000 0.461 61 G N 0.911 109.327 108.800 -0.640 0.000 2.500 61 G HA2 0.530 4.490 3.960 -0.000 0.000 0.299 61 G HA3 0.530 4.490 3.960 -0.000 0.000 0.299 61 G C -1.923 172.577 174.900 -0.668 0.000 1.242 61 G CA -0.311 44.055 45.100 -1.223 0.000 0.859 61 G HN 0.766 nan 8.290 nan 0.000 0.481 62 S N -1.354 114.078 115.700 -0.446 0.000 2.536 62 S HA 0.619 5.089 4.470 -0.000 0.000 0.287 62 S C 0.422 174.953 174.600 -0.115 0.000 1.101 62 S CA 0.572 58.666 58.200 -0.176 0.000 0.950 62 S CB 1.667 64.858 63.200 -0.014 0.000 1.056 62 S HN 1.461 nan 8.310 nan 0.000 0.481 63 T N 0.385 114.885 114.554 -0.091 0.000 3.215 63 T HA 0.304 4.654 4.350 -0.000 0.000 0.271 63 T C 0.150 174.836 174.700 -0.024 0.000 1.012 63 T CA -0.310 61.756 62.100 -0.057 0.000 0.899 63 T CB -0.053 68.769 68.868 -0.078 0.000 1.089 63 T HN 0.477 nan 8.240 nan 0.000 0.552 64 D N 1.890 122.278 120.400 -0.019 0.000 2.234 64 D HA 0.157 4.797 4.640 -0.000 0.000 0.205 64 D C 1.277 177.581 176.300 0.007 0.000 0.962 64 D CA 0.505 54.499 54.000 -0.009 0.000 0.855 64 D CB 0.233 41.027 40.800 -0.010 0.000 0.951 64 D HN 0.689 nan 8.370 nan 0.000 0.500 65 I N -2.878 117.706 120.570 0.023 0.000 3.775 65 I HA 0.254 4.424 4.170 -0.000 0.000 0.272 65 I C 1.390 177.562 176.117 0.090 0.000 1.292 65 I CA -0.728 60.601 61.300 0.047 0.000 1.050 65 I CB 0.491 38.509 38.000 0.030 0.000 1.422 65 I HN -0.391 nan 8.210 nan 0.000 0.561 66 T N 0.200 114.828 114.554 0.124 0.000 2.684 66 T HA -0.059 4.291 4.350 -0.000 0.000 0.267 66 T C 0.908 175.682 174.700 0.122 0.000 1.036 66 T CA 1.361 63.525 62.100 0.106 0.000 1.148 66 T CB -0.330 68.593 68.868 0.093 0.000 0.863 66 T HN 0.564 nan 8.240 nan 0.000 0.436 67 S N 1.450 117.265 115.700 0.192 0.000 2.578 67 S HA 0.455 4.925 4.470 -0.000 0.000 0.301 67 S C -2.640 172.098 174.600 0.231 0.000 1.091 67 S CA -1.453 56.838 58.200 0.152 0.000 1.032 67 S CB 1.642 64.777 63.200 -0.108 0.000 1.064 67 S HN 0.131 nan 8.310 nan 0.000 0.508 68 P HA 0.096 nan 4.420 nan 0.000 0.264 68 P C -1.055 176.350 177.300 0.175 0.000 1.193 68 P CA -0.081 63.064 63.100 0.075 0.000 0.763 68 P CB 0.297 31.963 31.700 -0.057 0.000 0.810 69 V N 5.531 125.497 119.914 0.087 0.000 2.347 69 V HA 0.206 4.326 4.120 -0.000 0.000 0.280 69 V C 0.503 176.548 176.094 -0.081 0.000 1.021 69 V CA -0.476 61.878 62.300 0.090 0.000 0.847 69 V CB 0.957 32.796 31.823 0.028 0.000 0.990 69 V HN 0.374 nan 8.190 nan 0.000 0.444 70 L N 4.929 126.172 121.223 0.033 0.000 2.309 70 L HA 0.437 4.777 4.340 -0.000 0.000 0.282 70 L C 0.422 177.350 176.870 0.096 0.000 1.036 70 L CA -0.038 54.770 54.840 -0.053 0.000 0.806 70 L CB 1.319 43.455 42.059 0.129 0.000 1.220 70 L HN 0.553 nan 8.230 nan 0.000 0.429 71 Y N -0.216 120.186 120.300 0.171 0.000 2.397 71 Y HA 0.144 4.694 4.550 -0.000 0.000 0.292 71 Y C 0.328 176.369 175.900 0.235 0.000 1.115 71 Y CA -0.712 57.508 58.100 0.201 0.000 1.208 71 Y CB -0.382 38.234 38.460 0.260 0.000 1.046 71 Y HN 0.697 nan 8.280 nan 0.000 0.552 72 D N -2.992 117.646 120.400 0.395 0.000 2.713 72 D HA 0.602 5.242 4.640 -0.000 0.000 0.306 72 D C -0.204 176.295 176.300 0.332 0.000 1.299 72 D CA -0.437 53.791 54.000 0.379 0.000 0.823 72 D CB 1.431 42.567 40.800 0.560 0.000 1.353 72 D HN 0.176 nan 8.370 nan 0.000 0.447 73 G N -1.711 107.308 108.800 0.366 0.000 2.337 73 G HA2 0.517 4.477 3.960 -0.000 0.000 0.298 73 G HA3 0.517 4.477 3.960 -0.000 0.000 0.298 73 G C -2.049 173.035 174.900 0.307 0.000 1.335 73 G CA -0.242 45.062 45.100 0.340 0.000 0.875 73 G HN 1.203 nan 8.290 nan 0.000 0.579 74 V N 0.489 120.582 119.914 0.299 0.000 2.789 74 V HA 0.825 4.945 4.120 -0.000 0.000 0.311 74 V C -0.685 175.538 176.094 0.216 0.000 1.073 74 V CA -0.313 62.124 62.300 0.228 0.000 0.921 74 V CB 1.848 33.816 31.823 0.241 0.000 1.009 74 V HN 1.562 nan 8.190 nan 0.000 0.426 75 N N 3.136 121.927 118.700 0.152 0.000 2.563 75 N HA 0.316 5.055 4.740 -0.000 0.000 0.288 75 N C 0.582 176.143 175.510 0.086 0.000 1.246 75 N CA -0.095 53.057 53.050 0.171 0.000 0.946 75 N CB 0.785 39.353 38.487 0.135 0.000 1.213 75 N HN 0.821 nan 8.380 nan 0.000 0.578 76 E N -1.278 118.972 120.200 0.083 0.000 2.515 76 E HA -0.080 4.270 4.350 -0.000 0.000 0.201 76 E C -0.019 176.541 176.600 -0.067 0.000 1.071 76 E CA 0.769 57.188 56.400 0.031 0.000 0.880 76 E CB -0.109 29.637 29.700 0.076 0.000 0.828 76 E HN 0.330 nan 8.360 nan 0.000 0.540 77 K N -0.062 120.238 120.400 -0.167 0.000 2.414 77 K HA 0.213 4.533 4.320 -0.000 0.000 0.204 77 K C 0.910 177.441 176.600 -0.115 0.000 1.026 77 K CA 0.345 56.506 56.287 -0.210 0.000 1.108 77 K CB 1.040 33.276 32.500 -0.439 0.000 0.855 77 K HN 0.297 nan 8.250 nan 0.000 0.517 78 G N 1.130 109.901 108.800 -0.048 0.000 2.176 78 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.253 78 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.253 78 G C -0.101 174.801 174.900 0.002 0.000 0.979 78 G CA -0.142 44.955 45.100 -0.006 0.000 0.641 78 G HN 0.297 nan 8.290 nan 0.000 0.530 79 L N 1.215 122.427 121.223 -0.018 0.000 2.331 79 L HA 0.711 5.051 4.340 -0.000 0.000 0.278 79 L C 0.510 177.408 176.870 0.046 0.000 1.106 79 L CA 0.066 54.906 54.840 -0.001 0.000 0.824 79 L CB 0.716 42.755 42.059 -0.034 0.000 1.142 79 L HN 0.295 nan 8.230 nan 0.000 0.443 80 M N 4.137 123.760 119.600 0.039 0.000 2.535 80 M HA 0.658 5.138 4.480 -0.000 0.000 0.314 80 M C -0.064 176.146 176.300 -0.149 0.000 1.153 80 M CA -0.582 54.718 55.300 0.000 0.000 0.924 80 M CB 2.304 34.910 32.600 0.011 0.000 1.710 80 M HN 0.650 nan 8.290 nan 0.000 0.451 81 G N 0.757 109.404 108.800 -0.254 0.000 2.623 81 G HA2 0.878 4.837 3.960 -0.000 0.000 0.290 81 G HA3 0.878 4.837 3.960 -0.000 0.000 0.290 81 G C -2.382 172.284 174.900 -0.390 0.000 1.437 81 G CA -0.586 44.194 45.100 -0.534 0.000 0.798 81 G HN 0.932 nan 8.290 nan 0.000 0.488 82 A N 0.136 122.696 122.820 -0.433 0.000 2.594 82 A HA 0.805 5.125 4.320 -0.000 0.000 0.295 82 A C -0.464 177.098 177.584 -0.036 0.000 1.071 82 A CA -0.563 51.464 52.037 -0.017 0.000 0.685 82 A CB 1.589 20.766 19.000 0.295 0.000 1.285 82 A HN 1.640 nan 8.150 nan 0.000 0.405 83 M N 1.161 120.842 119.600 0.135 0.000 2.205 83 M HA 0.845 5.325 4.480 -0.000 0.000 0.344 83 M C -1.764 174.578 176.300 0.070 0.000 1.085 83 M CA -0.440 54.926 55.300 0.110 0.000 1.001 83 M CB 0.867 33.638 32.600 0.286 0.000 1.626 83 M HN 0.393 nan 8.290 nan 0.000 0.442 84 L N 2.482 123.721 121.223 0.027 0.000 2.301 84 L HA 0.582 4.922 4.340 -0.000 0.000 0.264 84 L C -0.810 176.245 176.870 0.309 0.000 1.016 84 L CA -0.556 54.395 54.840 0.184 0.000 0.821 84 L CB 1.446 43.624 42.059 0.198 0.000 1.346 84 L HN 0.574 nan 8.230 nan 0.000 0.429 85 Y N 0.550 120.936 120.300 0.143 0.000 2.411 85 Y HA 0.104 4.653 4.550 -0.000 0.000 0.333 85 Y C -0.482 175.476 175.900 0.097 0.000 1.186 85 Y CA 0.596 58.765 58.100 0.115 0.000 1.381 85 Y CB 0.398 38.907 38.460 0.082 0.000 1.273 85 Y HN 0.390 nan 8.280 nan 0.000 0.546 86 Y N 4.058 124.149 120.300 -0.348 0.000 2.501 86 Y HA 0.568 5.118 4.550 -0.000 0.000 0.331 86 Y C -0.343 175.429 175.900 -0.213 0.000 0.950 86 Y CA -1.335 56.535 58.100 -0.384 0.000 1.120 86 Y CB -0.274 37.911 38.460 -0.459 0.000 1.154 86 Y HN 0.674 nan 8.280 nan 0.000 0.630 87 A N 0.966 123.721 122.820 -0.109 0.000 2.425 87 A HA 0.461 4.781 4.320 -0.000 0.000 0.249 87 A C 1.340 178.820 177.584 -0.173 0.000 1.084 87 A CA 0.948 52.909 52.037 -0.126 0.000 0.781 87 A CB -0.138 18.947 19.000 0.141 0.000 1.019 87 A HN 1.350 nan 8.150 nan 0.000 0.490 88 T N -1.177 113.215 114.554 -0.270 0.000 8.466 88 T HA -0.293 4.057 4.350 -0.000 0.000 0.319 88 T C 0.644 174.927 174.700 -0.694 0.000 2.022 88 T CA 2.390 64.232 62.100 -0.430 0.000 3.147 88 T CB -2.454 66.148 68.868 -0.444 0.000 2.153 88 T HN 0.808 nan 8.240 nan 0.000 1.109 89 F N 2.010 121.597 119.950 -0.604 0.000 2.514 89 F HA 0.723 5.250 4.527 -0.000 0.000 0.281 89 F C 2.004 177.435 175.800 -0.616 0.000 1.060 89 F CA -0.001 57.547 58.000 -0.753 0.000 1.397 89 F CB -0.192 38.034 39.000 -1.290 0.000 1.129 89 F HN 0.505 nan 8.300 nan 0.000 0.620 90 A N 1.146 123.689 122.820 -0.462 0.000 2.548 90 A HA 0.367 4.687 4.320 -0.000 0.000 0.247 90 A C -0.009 177.295 177.584 -0.466 0.000 1.067 90 A CA 0.578 52.447 52.037 -0.281 0.000 0.757 90 A CB -0.551 18.283 19.000 -0.277 0.000 0.996 90 A HN 0.208 nan 8.150 nan 0.000 0.504 91 T N 3.008 117.336 114.554 -0.378 0.000 2.848 91 T HA 0.602 4.952 4.350 -0.000 0.000 0.285 91 T C -1.193 173.357 174.700 -0.251 0.000 0.995 91 T CA -0.050 61.857 62.100 -0.321 0.000 0.970 91 T CB 0.663 69.471 68.868 -0.099 0.000 0.976 91 T HN 0.425 nan 8.240 nan 0.000 0.441 92 Y N 0.714 121.059 120.300 0.076 0.000 2.524 92 Y HA 0.721 5.271 4.550 -0.000 0.000 0.344 92 Y C 0.408 176.347 175.900 0.064 0.000 1.012 92 Y CA -1.703 56.447 58.100 0.083 0.000 1.068 92 Y CB 1.161 39.672 38.460 0.084 0.000 1.249 92 Y HN 0.803 nan 8.280 nan 0.000 0.468 93 A N 0.801 123.764 122.820 0.239 0.000 2.313 93 A HA 0.305 4.625 4.320 -0.000 0.000 0.261 93 A C 0.444 178.099 177.584 0.119 0.000 1.090 93 A CA -0.179 51.944 52.037 0.143 0.000 0.807 93 A CB 0.201 19.270 19.000 0.114 0.000 1.055 93 A HN 0.832 nan 8.150 nan 0.000 0.492 94 D N -0.656 119.795 120.400 0.084 0.000 2.271 94 D HA 0.142 4.782 4.640 -0.000 0.000 0.206 94 D C -0.146 176.186 176.300 0.054 0.000 0.967 94 D CA 1.213 55.253 54.000 0.066 0.000 0.867 94 D CB 0.329 41.160 40.800 0.052 0.000 0.960 94 D HN 0.484 nan 8.370 nan 0.000 0.509 95 E N -0.395 119.838 120.200 0.055 0.000 2.292 95 E HA 0.388 4.738 4.350 -0.000 0.000 0.272 95 E C -2.574 174.057 176.600 0.051 0.000 0.881 95 E CA -2.392 54.035 56.400 0.045 0.000 0.754 95 E CB 1.965 31.688 29.700 0.039 0.000 1.201 95 E HN -0.196 nan 8.360 nan 0.000 0.425 96 P HA 0.039 nan 4.420 nan 0.000 0.264 96 P C -0.373 176.957 177.300 0.051 0.000 1.193 96 P CA -0.114 63.017 63.100 0.052 0.000 0.763 96 P CB 0.460 32.186 31.700 0.043 0.000 0.810 97 K N 2.739 123.174 120.400 0.058 0.000 2.414 97 K HA 0.014 4.334 4.320 -0.000 0.000 0.272 97 K C 0.467 177.091 176.600 0.041 0.000 0.993 97 K CA -0.115 56.201 56.287 0.049 0.000 0.964 97 K CB 0.292 32.824 32.500 0.054 0.000 0.925 97 K HN 0.380 nan 8.250 nan 0.000 0.487 98 K N 0.465 120.885 120.400 0.033 0.000 2.477 98 K HA -0.129 4.191 4.320 -0.000 0.000 0.275 98 K C 0.554 177.170 176.600 0.026 0.000 1.054 98 K CA 1.410 57.713 56.287 0.027 0.000 1.135 98 K CB -0.315 32.197 32.500 0.021 0.000 0.854 98 K HN 0.794 nan 8.250 nan 0.000 0.484 99 G N 2.720 111.535 108.800 0.026 0.000 2.182 99 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.248 99 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.248 99 G C -0.092 174.828 174.900 0.034 0.000 1.042 99 G CA 0.451 45.566 45.100 0.024 0.000 0.775 99 G HN 0.850 nan 8.290 nan 0.000 0.501 100 T N -2.920 111.664 114.554 0.050 0.000 2.906 100 T HA 0.772 5.122 4.350 -0.000 0.000 0.295 100 T C -0.095 174.659 174.700 0.090 0.000 1.075 100 T CA -0.989 61.159 62.100 0.080 0.000 1.005 100 T CB 1.912 70.838 68.868 0.096 0.000 1.136 100 T HN 0.464 nan 8.240 nan 0.000 0.498 101 R N 0.590 121.175 120.500 0.141 0.000 2.349 101 R HA 0.600 4.940 4.340 -0.000 0.000 0.299 101 R C 0.854 177.184 176.300 0.049 0.000 1.027 101 R CA -0.783 55.371 56.100 0.090 0.000 0.958 101 R CB 0.973 31.328 30.300 0.093 0.000 1.047 101 R HN 0.904 nan 8.270 nan 0.000 0.468 102 G N 2.459 111.259 108.800 -0.000 0.000 2.441 102 G HA2 0.305 4.265 3.960 -0.000 0.000 0.243 102 G HA3 0.305 4.265 3.960 -0.000 0.000 0.243 102 G C -0.486 174.343 174.900 -0.119 0.000 1.281 102 G CA -0.343 44.742 45.100 -0.025 0.000 0.854 102 G HN 0.534 nan 8.290 nan 0.000 0.560 103 I N 1.502 121.993 120.570 -0.133 0.000 2.619 103 I HA 0.237 4.407 4.170 -0.000 0.000 0.292 103 I C -0.659 175.395 176.117 -0.105 0.000 1.100 103 I CA -1.087 60.100 61.300 -0.188 0.000 1.043 103 I CB 2.046 39.804 38.000 -0.403 0.000 1.239 103 I HN 0.419 nan 8.210 nan 0.000 0.420 104 N N 8.022 126.695 118.700 -0.044 0.000 2.475 104 N HA 0.139 4.879 4.740 -0.000 0.000 0.267 104 N C -1.968 173.472 175.510 -0.117 0.000 1.169 104 N CA -1.112 51.878 53.050 -0.099 0.000 0.947 104 N CB 1.730 40.155 38.487 -0.103 0.000 1.061 104 N HN 0.354 nan 8.380 nan 0.000 0.466 105 P HA -0.176 nan 4.420 nan 0.000 0.218 105 P C 1.287 178.636 177.300 0.082 0.000 1.152 105 P CA 0.844 63.897 63.100 -0.077 0.000 0.857 105 P CB 0.364 31.866 31.700 -0.329 0.000 0.787 106 V N -2.316 117.559 119.914 -0.064 0.000 3.510 106 V HA -0.130 3.990 4.120 -0.000 0.000 0.270 106 V C 1.098 177.142 176.094 -0.084 0.000 1.201 106 V CA 1.279 63.537 62.300 -0.071 0.000 1.166 106 V CB -1.140 30.549 31.823 -0.224 0.000 0.825 106 V HN 0.079 nan 8.190 nan 0.000 0.484 107 Y N -1.848 118.462 120.300 0.017 0.000 2.458 107 Y HA 0.217 4.767 4.550 -0.000 0.000 0.256 107 Y C 1.906 177.788 175.900 -0.029 0.000 1.159 107 Y CA -0.371 57.725 58.100 -0.008 0.000 1.261 107 Y CB -0.060 38.367 38.460 -0.056 0.000 1.119 107 Y HN 0.053 nan 8.280 nan 0.000 0.524 108 V N -0.131 119.836 119.914 0.089 0.000 2.261 108 V HA -0.304 3.816 4.120 -0.000 0.000 0.246 108 V C 2.219 178.333 176.094 0.034 0.000 1.047 108 V CA 1.531 63.796 62.300 -0.059 0.000 1.015 108 V CB -0.481 31.046 31.823 -0.493 0.000 0.642 108 V HN 0.220 nan 8.190 nan 0.000 0.446 109 I N 0.231 120.865 120.570 0.106 0.000 2.118 109 I HA -0.230 3.939 4.170 -0.000 0.000 0.241 109 I C 2.659 178.784 176.117 0.013 0.000 1.070 109 I CA 1.809 63.193 61.300 0.138 0.000 1.327 109 I CB -1.647 36.447 38.000 0.157 0.000 1.034 109 I HN 0.273 nan 8.210 nan 0.000 0.405 110 S N 0.234 115.963 115.700 0.049 0.000 2.365 110 S HA -0.216 4.254 4.470 -0.000 0.000 0.225 110 S C 1.906 176.403 174.600 -0.171 0.000 1.039 110 S CA 1.247 59.432 58.200 -0.025 0.000 1.033 110 S CB -0.164 63.164 63.200 0.212 0.000 0.887 110 S HN 0.476 nan 8.310 nan 0.000 0.447 111 Q N 0.256 120.028 119.800 -0.047 0.000 2.083 111 Q HA -0.003 4.337 4.340 -0.000 0.000 0.198 111 Q C 2.462 178.423 176.000 -0.065 0.000 0.969 111 Q CA 0.962 56.743 55.803 -0.036 0.000 0.838 111 Q CB -0.614 28.141 28.738 0.028 0.000 0.900 111 Q HN 0.433 nan 8.270 nan 0.000 0.436 112 V N 1.069 120.944 119.914 -0.065 0.000 2.307 112 V HA -0.229 3.891 4.120 -0.000 0.000 0.245 112 V C 2.286 178.282 176.094 -0.163 0.000 1.045 112 V CA 1.208 63.432 62.300 -0.126 0.000 1.024 112 V CB -0.497 31.212 31.823 -0.190 0.000 0.651 112 V HN 0.214 nan 8.190 nan 0.000 0.449 113 L N 1.100 122.169 121.223 -0.256 0.000 2.191 113 L HA -0.032 4.308 4.340 -0.000 0.000 0.212 113 L C 2.372 178.997 176.870 -0.409 0.000 1.103 113 L CA 2.078 56.693 54.840 -0.375 0.000 0.769 113 L CB -1.500 40.171 42.059 -0.646 0.000 0.908 113 L HN 0.378 nan 8.230 nan 0.000 0.438 114 G N -1.585 106.933 108.800 -0.472 0.000 2.650 114 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.214 114 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.214 114 G C 1.159 176.092 174.900 0.054 0.000 1.136 114 G CA 0.278 45.315 45.100 -0.105 0.000 0.789 114 G HN 0.461 nan 8.290 nan 0.000 0.536 115 N N -1.091 117.642 118.700 0.056 0.000 2.081 115 N HA 0.106 4.846 4.740 -0.000 0.000 0.230 115 N C -0.710 174.914 175.510 0.190 0.000 1.351 115 N CA -0.178 52.895 53.050 0.039 0.000 0.840 115 N CB 1.089 39.541 38.487 -0.059 0.000 1.189 115 N HN 0.095 nan 8.380 nan 0.000 0.503 116 C N 0.250 119.657 119.300 0.178 0.000 2.562 116 C HA 0.548 5.008 4.460 -0.000 0.000 0.332 116 C C 1.915 176.905 174.990 0.000 0.000 1.201 116 C CA -0.514 58.536 59.018 0.054 0.000 1.803 116 C CB 2.194 29.862 27.740 -0.120 0.000 2.328 116 C HN -0.003 nan 8.230 nan 0.000 0.500 117 V N 0.647 120.529 119.914 -0.053 0.000 2.854 117 V HA 0.110 4.230 4.120 -0.000 0.000 0.236 117 V C 1.131 177.167 176.094 -0.096 0.000 1.157 117 V CA 0.941 63.165 62.300 -0.126 0.000 1.187 117 V CB -0.402 31.342 31.823 -0.131 0.000 0.949 117 V HN 0.961 nan 8.190 nan 0.000 0.488 118 T N -0.961 113.545 114.554 -0.081 0.000 2.927 118 T HA 0.420 4.770 4.350 -0.000 0.000 0.281 118 T C 1.158 175.799 174.700 -0.098 0.000 0.998 118 T CA 0.246 62.302 62.100 -0.073 0.000 1.019 118 T CB 1.769 70.602 68.868 -0.058 0.000 1.061 118 T HN 0.235 nan 8.240 nan 0.000 0.518 119 V N -1.054 118.813 119.914 -0.078 0.000 2.490 119 V HA -0.109 4.011 4.120 -0.000 0.000 0.250 119 V C 1.656 177.683 176.094 -0.112 0.000 1.061 119 V CA 1.930 64.172 62.300 -0.097 0.000 1.064 119 V CB -1.346 30.449 31.823 -0.046 0.000 0.670 119 V HN 0.844 nan 8.190 nan 0.000 0.461 120 D N 0.763 121.112 120.400 -0.084 0.000 2.097 120 D HA -0.148 4.492 4.640 -0.000 0.000 0.197 120 D C 1.877 178.115 176.300 -0.104 0.000 0.984 120 D CA 1.513 55.464 54.000 -0.081 0.000 0.826 120 D CB -0.429 40.337 40.800 -0.058 0.000 0.973 120 D HN 0.401 nan 8.370 nan 0.000 0.460 121 D N 0.331 120.669 120.400 -0.103 0.000 2.133 121 D HA -0.177 4.463 4.640 -0.000 0.000 0.192 121 D C 2.341 178.534 176.300 -0.177 0.000 1.001 121 D CA 1.257 55.188 54.000 -0.116 0.000 0.844 121 D CB -0.612 40.135 40.800 -0.090 0.000 0.944 121 D HN 0.237 nan 8.370 nan 0.000 0.447 122 V N 0.288 120.056 119.914 -0.242 0.000 2.427 122 V HA -0.194 3.926 4.120 -0.000 0.000 0.248 122 V C 2.246 178.170 176.094 -0.283 0.000 1.051 122 V CA 1.146 63.226 62.300 -0.366 0.000 1.048 122 V CB -0.527 30.872 31.823 -0.706 0.000 0.666 122 V HN 0.152 nan 8.190 nan 0.000 0.456 123 I N 0.384 120.836 120.570 -0.196 0.000 2.163 123 I HA -0.243 3.927 4.170 -0.000 0.000 0.243 123 I C 2.756 178.789 176.117 -0.140 0.000 1.085 123 I CA 2.378 63.597 61.300 -0.136 0.000 1.347 123 I CB -0.522 37.424 38.000 -0.090 0.000 1.044 123 I HN 0.378 nan 8.210 nan 0.000 0.408 124 E N 0.530 120.646 120.200 -0.141 0.000 2.077 124 E HA -0.253 4.097 4.350 -0.000 0.000 0.193 124 E C 2.090 178.565 176.600 -0.207 0.000 0.989 124 E CA 1.005 57.320 56.400 -0.143 0.000 0.800 124 E CB 0.031 29.660 29.700 -0.119 0.000 0.746 124 E HN 0.134 nan 8.360 nan 0.000 0.452 125 K N 0.947 121.193 120.400 -0.256 0.000 1.987 125 K HA -0.162 4.158 4.320 -0.000 0.000 0.216 125 K C 1.947 178.226 176.600 -0.534 0.000 1.051 125 K CA 1.213 57.265 56.287 -0.392 0.000 0.942 125 K CB -0.790 31.502 32.500 -0.346 0.000 0.722 125 K HN 0.049 nan 8.250 nan 0.000 0.444 126 L N 0.914 121.927 121.223 -0.351 0.000 2.265 126 L HA -0.131 4.209 4.340 -0.000 0.000 0.215 126 L C 1.804 178.583 176.870 -0.151 0.000 1.117 126 L CA 1.998 56.701 54.840 -0.228 0.000 0.782 126 L CB -0.780 41.229 42.059 -0.082 0.000 0.914 126 L HN 0.452 nan 8.230 nan 0.000 0.441 127 T N -5.100 109.360 114.554 -0.156 0.000 3.169 127 T HA 0.003 4.353 4.350 -0.000 0.000 0.250 127 T C 1.556 176.201 174.700 -0.092 0.000 1.111 127 T CA 0.545 62.598 62.100 -0.079 0.000 1.010 127 T CB -0.283 68.550 68.868 -0.058 0.000 0.984 127 T HN 0.336 nan 8.240 nan 0.000 0.537 128 S N -0.473 115.106 115.700 -0.202 0.000 2.540 128 S HA 0.307 4.776 4.470 -0.000 0.000 0.218 128 S C -0.342 174.260 174.600 0.003 0.000 0.977 128 S CA -0.749 57.356 58.200 -0.157 0.000 0.918 128 S CB -0.288 62.753 63.200 -0.265 0.000 0.806 128 S HN 0.421 nan 8.310 nan 0.000 0.496 129 Y N 1.102 121.396 120.300 -0.009 0.000 2.549 129 Y HA 0.675 5.224 4.550 -0.000 0.000 0.339 129 Y C 0.182 176.095 175.900 0.023 0.000 1.053 129 Y CA -1.813 56.287 58.100 -0.000 0.000 1.105 129 Y CB 1.445 39.898 38.460 -0.012 0.000 1.258 129 Y HN -0.049 nan 8.280 nan 0.000 0.478 130 T N 3.135 117.805 114.554 0.194 0.000 2.841 130 T HA 0.384 4.734 4.350 -0.000 0.000 0.285 130 T C -0.739 174.023 174.700 0.104 0.000 0.991 130 T CA -0.604 61.580 62.100 0.140 0.000 0.966 130 T CB 0.847 69.779 68.868 0.107 0.000 0.962 130 T HN 0.188 nan 8.240 nan 0.000 0.438 131 L N 3.895 125.201 121.223 0.139 0.000 2.462 131 L HA 0.310 4.650 4.340 -0.000 0.000 0.272 131 L C -0.410 176.496 176.870 0.061 0.000 1.166 131 L CA 0.075 54.962 54.840 0.078 0.000 0.880 131 L CB 0.029 42.217 42.059 0.215 0.000 1.142 131 L HN 0.434 nan 8.230 nan 0.000 0.473 132 L N 3.663 124.849 121.223 -0.063 0.000 2.334 132 L HA 0.377 4.717 4.340 -0.000 0.000 0.273 132 L C 0.419 177.257 176.870 -0.053 0.000 1.013 132 L CA -0.284 54.551 54.840 -0.008 0.000 0.816 132 L CB 1.416 43.468 42.059 -0.011 0.000 1.278 132 L HN 0.496 nan 8.230 nan 0.000 0.431 133 N N 2.201 120.950 118.700 0.081 0.000 3.254 133 N HA 0.012 4.752 4.740 -0.000 0.000 0.308 133 N C -0.492 175.058 175.510 0.067 0.000 1.281 133 N CA 0.065 53.195 53.050 0.134 0.000 1.212 133 N CB -0.078 38.530 38.487 0.202 0.000 1.478 133 N HN 0.617 nan 8.380 nan 0.000 0.548 134 E N 0.521 120.721 120.200 0.000 0.000 2.175 134 E HA 0.522 4.871 4.350 -0.000 0.000 0.278 134 E C -0.600 175.999 176.600 -0.001 0.000 0.969 134 E CA -0.970 55.431 56.400 0.002 0.000 0.796 134 E CB 1.099 30.787 29.700 -0.019 0.000 1.104 134 E HN 0.393 nan 8.360 nan 0.000 0.395 135 A N 3.955 126.791 122.820 0.026 0.000 2.406 135 A HA 0.266 4.586 4.320 -0.000 0.000 0.243 135 A C -0.080 177.488 177.584 -0.028 0.000 1.082 135 A CA 0.015 52.069 52.037 0.028 0.000 0.786 135 A CB 0.100 19.138 19.000 0.063 0.000 1.029 135 A HN 0.881 nan 8.150 nan 0.000 0.495 136 N N -1.519 117.145 118.700 -0.061 0.000 2.509 136 N HA 0.511 5.251 4.740 -0.000 0.000 0.280 136 N C 0.207 175.676 175.510 -0.069 0.000 1.306 136 N CA -0.668 52.331 53.050 -0.086 0.000 0.782 136 N CB 0.974 39.372 38.487 -0.148 0.000 1.493 136 N HN 0.305 nan 8.380 nan 0.000 0.498 137 I N -0.738 119.801 120.570 -0.052 0.000 3.462 137 I HA 0.134 4.304 4.170 -0.000 0.000 0.290 137 I C 1.443 177.546 176.117 -0.023 0.000 1.236 137 I CA 0.274 61.561 61.300 -0.022 0.000 1.418 137 I CB -1.233 36.763 38.000 -0.006 0.000 1.102 137 I HN 0.628 nan 8.210 nan 0.000 0.441 138 I N 0.109 120.653 120.570 -0.043 0.000 2.546 138 I HA -0.113 4.057 4.170 -0.000 0.000 0.255 138 I C 2.131 178.225 176.117 -0.038 0.000 1.163 138 I CA 1.409 62.692 61.300 -0.029 0.000 1.457 138 I CB -0.487 37.497 38.000 -0.026 0.000 1.092 138 I HN 0.092 nan 8.210 nan 0.000 0.434 139 L N -0.175 120.979 121.223 -0.115 0.000 2.749 139 L HA 0.480 4.820 4.340 -0.000 0.000 0.242 139 L C 1.629 178.414 176.870 -0.141 0.000 1.103 139 L CA 1.062 55.791 54.840 -0.185 0.000 0.906 139 L CB 0.708 42.505 42.059 -0.437 0.000 1.228 139 L HN 0.418 nan 8.230 nan 0.000 0.517 140 G N -0.283 108.472 108.800 -0.074 0.000 2.308 140 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.221 140 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.221 140 G C 0.375 175.376 174.900 0.169 0.000 1.032 140 G CA 0.260 45.423 45.100 0.104 0.000 0.623 140 G HN 0.294 nan 8.290 nan 0.000 0.506 141 F N -1.199 118.778 119.950 0.044 0.000 2.790 141 F HA 0.894 5.421 4.527 -0.000 0.000 0.337 141 F C 0.138 175.967 175.800 0.049 0.000 1.163 141 F CA -1.348 56.680 58.000 0.048 0.000 0.997 141 F CB 1.013 40.049 39.000 0.060 0.000 1.437 141 F HN 0.637 nan 8.300 nan 0.000 0.512 142 A N 2.228 125.208 122.820 0.268 0.000 2.350 142 A HA 0.577 4.897 4.320 -0.000 0.000 0.293 142 A C -2.598 175.183 177.584 0.328 0.000 1.231 142 A CA -1.541 50.603 52.037 0.178 0.000 0.883 142 A CB -0.952 18.165 19.000 0.196 0.000 1.133 142 A HN 0.466 nan 8.150 nan 0.000 0.533 143 P HA 0.286 nan 4.420 nan 0.000 0.280 143 P C -2.896 174.509 177.300 0.175 0.000 1.244 143 P CA -1.649 61.550 63.100 0.165 0.000 0.784 143 P CB 0.575 32.292 31.700 0.029 0.000 0.913 144 P HA 0.225 nan 4.420 nan 0.000 0.282 144 P C -0.915 176.269 177.300 -0.192 0.000 1.274 144 P CA 0.098 63.122 63.100 -0.127 0.000 0.770 144 P CB 0.513 32.026 31.700 -0.312 0.000 0.867 145 L N 4.139 125.414 121.223 0.087 0.000 2.350 145 L HA 0.593 4.933 4.340 -0.000 0.000 0.260 145 L C 0.549 177.375 176.870 -0.073 0.000 1.015 145 L CA -0.959 53.867 54.840 -0.023 0.000 0.821 145 L CB 1.546 43.555 42.059 -0.084 0.000 1.370 145 L HN 0.638 nan 8.230 nan 0.000 0.416 146 H N -1.347 117.413 119.070 -0.516 0.000 2.941 146 H HA 0.778 5.334 4.556 -0.000 0.000 0.344 146 H C -1.736 173.068 175.328 -0.875 0.000 1.235 146 H CA -0.931 54.690 56.048 -0.712 0.000 1.149 146 H CB 1.869 31.164 29.762 -0.778 0.000 1.885 146 H HN 0.364 nan 8.280 nan 0.000 0.558 147 Y N -0.487 119.744 120.300 -0.116 0.000 2.492 147 Y HA 0.459 5.009 4.550 -0.000 0.000 0.346 147 Y C -0.120 175.570 175.900 -0.351 0.000 0.997 147 Y CA -0.955 57.007 58.100 -0.231 0.000 1.025 147 Y CB 2.786 41.220 38.460 -0.043 0.000 1.263 147 Y HN 0.784 nan 8.280 nan 0.000 0.454 148 T N 2.972 117.281 114.554 -0.408 0.000 2.863 148 T HA 0.785 5.135 4.350 -0.000 0.000 0.285 148 T C -1.593 172.658 174.700 -0.749 0.000 1.009 148 T CA -0.536 61.336 62.100 -0.381 0.000 0.989 148 T CB 0.404 69.122 68.868 -0.250 0.000 1.004 148 T HN 0.407 nan 8.240 nan 0.000 0.455 149 F N 1.368 121.209 119.950 -0.181 0.000 2.588 149 F HA 0.628 5.155 4.527 -0.000 0.000 0.310 149 F C 0.262 175.943 175.800 -0.199 0.000 1.082 149 F CA -0.760 57.107 58.000 -0.222 0.000 0.929 149 F CB 2.896 41.812 39.000 -0.140 0.000 1.254 149 F HN 0.374 nan 8.300 nan 0.000 0.455 150 T N 1.191 115.728 114.554 -0.028 0.000 2.991 150 T HA 0.379 4.729 4.350 -0.000 0.000 0.303 150 T C -1.146 173.557 174.700 0.005 0.000 1.015 150 T CA -0.911 61.178 62.100 -0.018 0.000 1.007 150 T CB 1.444 70.293 68.868 -0.032 0.000 1.034 150 T HN 0.598 nan 8.240 nan 0.000 0.446 151 D N 1.843 122.247 120.400 0.008 0.000 2.529 151 D HA 0.578 5.218 4.640 -0.000 0.000 0.273 151 D C 1.395 177.697 176.300 0.005 0.000 1.197 151 D CA -0.826 53.172 54.000 -0.003 0.000 1.070 151 D CB 0.378 41.164 40.800 -0.023 0.000 1.134 151 D HN 0.417 nan 8.370 nan 0.000 0.590 152 A N -0.569 122.248 122.820 -0.004 0.000 2.172 152 A HA -0.039 4.280 4.320 -0.000 0.000 0.216 152 A C 1.903 179.489 177.584 0.005 0.000 1.154 152 A CA 1.556 53.596 52.037 0.004 0.000 0.701 152 A CB -1.014 17.982 19.000 -0.007 0.000 0.789 152 A HN 0.561 nan 8.150 nan 0.000 0.465 153 S N -2.022 113.677 115.700 -0.001 0.000 2.496 153 S HA 0.351 4.821 4.470 -0.000 0.000 0.224 153 S C 1.469 176.073 174.600 0.006 0.000 0.996 153 S CA 1.188 59.388 58.200 0.000 0.000 0.927 153 S CB -0.192 63.005 63.200 -0.005 0.000 0.774 153 S HN 1.829 nan 8.310 nan 0.000 0.524 154 G N 0.648 109.455 108.800 0.013 0.000 2.175 154 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.244 154 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.244 154 G C -0.207 174.703 174.900 0.018 0.000 0.982 154 G CA 0.167 45.279 45.100 0.020 0.000 0.641 154 G HN 0.674 nan 8.290 nan 0.000 0.527 155 E N 0.887 121.093 120.200 0.010 0.000 2.360 155 E HA 0.523 4.873 4.350 -0.000 0.000 0.269 155 E C -0.151 176.455 176.600 0.009 0.000 1.022 155 E CA 0.096 56.501 56.400 0.008 0.000 0.887 155 E CB 0.442 30.142 29.700 0.000 0.000 0.990 155 E HN 0.211 nan 8.360 nan 0.000 0.426 156 S N 3.619 119.324 115.700 0.007 0.000 2.532 156 S HA 0.569 5.039 4.470 -0.000 0.000 0.301 156 S C -0.304 174.285 174.600 -0.020 0.000 1.083 156 S CA -0.781 57.418 58.200 -0.001 0.000 1.025 156 S CB 0.923 64.124 63.200 0.001 0.000 1.056 156 S HN 0.531 nan 8.310 nan 0.000 0.494 157 I N -1.197 119.370 120.570 -0.006 0.000 2.934 157 I HA 0.888 5.058 4.170 -0.000 0.000 0.306 157 I C -1.351 174.753 176.117 -0.022 0.000 1.110 157 I CA -1.184 60.106 61.300 -0.017 0.000 1.019 157 I CB 1.916 39.933 38.000 0.029 0.000 1.227 157 I HN 0.299 nan 8.210 nan 0.000 0.434 158 V N 4.726 124.603 119.914 -0.062 0.000 2.588 158 V HA 0.523 4.643 4.120 -0.000 0.000 0.304 158 V C -0.227 175.923 176.094 0.094 0.000 1.042 158 V CA -0.412 61.855 62.300 -0.055 0.000 0.877 158 V CB 1.907 33.584 31.823 -0.243 0.000 0.996 158 V HN 0.528 nan 8.190 nan 0.000 0.425 159 I N 4.032 124.702 120.570 0.166 0.000 2.406 159 I HA 0.567 4.737 4.170 -0.000 0.000 0.290 159 I C -0.412 175.852 176.117 0.246 0.000 0.999 159 I CA -0.444 61.002 61.300 0.243 0.000 1.124 159 I CB 1.831 40.033 38.000 0.336 0.000 1.289 159 I HN 0.623 nan 8.210 nan 0.000 0.441 160 E N 7.684 128.017 120.200 0.222 0.000 2.260 160 E HA 0.286 4.636 4.350 -0.000 0.000 0.266 160 E C -2.570 174.208 176.600 0.297 0.000 0.887 160 E CA -1.807 54.694 56.400 0.168 0.000 0.777 160 E CB 2.520 32.242 29.700 0.037 0.000 1.205 160 E HN 0.284 nan 8.360 nan 0.000 0.414 161 P HA 0.138 nan 4.420 nan 0.000 0.247 161 P C -0.783 176.687 177.300 0.282 0.000 1.756 161 P CA -0.229 63.070 63.100 0.332 0.000 1.117 161 P CB 0.299 32.242 31.700 0.404 0.000 1.869 162 D N 2.046 122.607 120.400 0.268 0.000 2.383 162 D HA 0.066 4.706 4.640 -0.000 0.000 0.248 162 D C 1.547 177.922 176.300 0.126 0.000 1.170 162 D CA -0.438 53.700 54.000 0.230 0.000 0.977 162 D CB 1.070 42.017 40.800 0.244 0.000 1.120 162 D HN 0.001 nan 8.370 nan 0.000 0.481 163 K N 0.089 120.542 120.400 0.088 0.000 2.077 163 K HA -0.168 4.152 4.320 -0.000 0.000 0.213 163 K C 1.422 178.057 176.600 0.059 0.000 1.051 163 K CA 1.713 58.026 56.287 0.043 0.000 0.929 163 K CB -0.581 31.937 32.500 0.030 0.000 0.715 163 K HN 0.631 nan 8.250 nan 0.000 0.451 164 T N -2.293 112.309 114.554 0.080 0.000 3.188 164 T HA 0.392 4.742 4.350 -0.000 0.000 0.250 164 T C 0.748 175.495 174.700 0.078 0.000 1.077 164 T CA 0.321 62.464 62.100 0.071 0.000 0.967 164 T CB 0.243 69.153 68.868 0.071 0.000 1.006 164 T HN 0.417 nan 8.240 nan 0.000 0.552 165 G N 1.332 110.189 108.800 0.096 0.000 2.434 165 G HA2 0.043 4.003 3.960 -0.000 0.000 0.671 165 G HA3 0.043 4.003 3.960 -0.000 0.000 0.671 165 G C -0.989 173.990 174.900 0.132 0.000 1.280 165 G CA -0.926 44.237 45.100 0.106 0.000 0.975 165 G HN 0.284 nan 8.290 nan 0.000 0.510 166 I N 1.825 122.475 120.570 0.133 0.000 2.581 166 I HA 0.191 4.361 4.170 -0.000 0.000 0.285 166 I C 1.070 177.255 176.117 0.113 0.000 1.129 166 I CA 0.606 61.995 61.300 0.149 0.000 1.397 166 I CB -0.143 37.940 38.000 0.137 0.000 1.399 166 I HN 0.464 nan 8.210 nan 0.000 0.537 167 T N 8.134 122.769 114.554 0.136 0.000 2.799 167 T HA 0.630 4.980 4.350 -0.000 0.000 0.286 167 T C 0.187 174.910 174.700 0.038 0.000 0.973 167 T CA -0.344 61.801 62.100 0.075 0.000 1.035 167 T CB 1.404 70.359 68.868 0.145 0.000 0.932 167 T HN 0.274 nan 8.240 nan 0.000 0.469 168 I N 3.049 123.554 120.570 -0.109 0.000 2.498 168 I HA 0.345 4.515 4.170 -0.000 0.000 0.290 168 I C -0.249 175.700 176.117 -0.281 0.000 1.032 168 I CA -0.918 60.327 61.300 -0.091 0.000 1.073 168 I CB 1.666 39.639 38.000 -0.045 0.000 1.251 168 I HN 0.539 nan 8.210 nan 0.000 0.426 169 H N 5.706 124.764 119.070 -0.020 0.000 2.646 169 H HA 0.448 5.004 4.556 -0.000 0.000 0.328 169 H C -0.661 174.610 175.328 -0.095 0.000 0.998 169 H CA -0.701 55.311 56.048 -0.060 0.000 1.225 169 H CB 2.040 31.702 29.762 -0.167 0.000 1.457 169 H HN 0.438 nan 8.280 nan 0.000 0.505 170 R N 2.007 122.531 120.500 0.040 0.000 2.500 170 R HA 0.120 4.460 4.340 -0.000 0.000 0.277 170 R C 0.042 176.356 176.300 0.023 0.000 1.026 170 R CA -0.742 55.366 56.100 0.014 0.000 1.058 170 R CB 0.736 31.041 30.300 0.008 0.000 1.078 170 R HN 0.642 nan 8.270 nan 0.000 0.509 171 K N 0.685 121.090 120.400 0.009 0.000 4.462 171 K HA -0.220 4.100 4.320 -0.000 0.000 0.278 171 K C -0.151 176.469 176.600 0.034 0.000 0.789 171 K CA 0.933 57.230 56.287 0.017 0.000 0.765 171 K CB -1.778 30.738 32.500 0.026 0.000 1.839 171 K HN 0.796 nan 8.250 nan 0.000 0.418 172 T N -1.723 112.826 114.554 -0.009 0.000 2.754 172 T HA 0.364 4.714 4.350 -0.000 0.000 0.286 172 T C 1.708 176.475 174.700 0.111 0.000 0.997 172 T CA -0.381 61.743 62.100 0.040 0.000 0.982 172 T CB 0.831 69.547 68.868 -0.252 0.000 1.027 172 T HN 0.494 nan 8.240 nan 0.000 0.529 173 I N -1.707 118.990 120.570 0.213 0.000 3.010 173 I HA 0.258 4.428 4.170 -0.000 0.000 0.271 173 I C 1.428 177.584 176.117 0.064 0.000 1.293 173 I CA 0.532 61.902 61.300 0.116 0.000 1.452 173 I CB -1.280 36.787 38.000 0.112 0.000 1.082 173 I HN 1.051 nan 8.210 nan 0.000 0.484 174 G N 1.175 110.022 108.800 0.078 0.000 2.171 174 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.238 174 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.238 174 G C -0.176 174.738 174.900 0.023 0.000 1.039 174 G CA 0.091 45.223 45.100 0.053 0.000 0.759 174 G HN 0.401 nan 8.290 nan 0.000 0.501 175 V N 0.436 120.348 119.914 -0.003 0.000 2.876 175 V HA 0.911 5.031 4.120 -0.000 0.000 0.312 175 V C 0.138 176.159 176.094 -0.121 0.000 1.085 175 V CA -0.600 61.583 62.300 -0.195 0.000 0.945 175 V CB 2.292 33.788 31.823 -0.545 0.000 1.017 175 V HN 0.550 nan 8.190 nan 0.000 0.428 176 M N 3.130 122.646 119.600 -0.141 0.000 2.333 176 M HA 0.438 4.918 4.480 -0.000 0.000 0.286 176 M C -0.181 176.135 176.300 0.026 0.000 1.113 176 M CA -0.151 55.181 55.300 0.054 0.000 0.959 176 M CB 2.364 34.986 32.600 0.037 0.000 1.776 176 M HN 0.968 nan 8.290 nan 0.000 0.492 177 T N 1.359 116.008 114.554 0.158 0.000 1.944 177 T HA 0.571 4.921 4.350 -0.000 0.000 0.177 177 T C 0.225 175.125 174.700 0.334 0.000 0.694 177 T CA -0.153 62.047 62.100 0.167 0.000 1.337 177 T CB 0.268 69.215 68.868 0.131 0.000 3.196 177 T HN 0.713 nan 8.240 nan 0.000 0.405 178 N N 0.153 119.040 118.700 0.312 0.000 3.184 178 N HA 0.585 5.325 4.740 -0.000 0.000 0.353 178 N C -0.951 174.756 175.510 0.327 0.000 1.441 178 N CA -0.911 52.333 53.050 0.323 0.000 0.723 178 N CB 0.859 39.511 38.487 0.276 0.000 1.547 178 N HN 0.449 nan 8.380 nan 0.000 0.624 179 S N 1.477 117.339 115.700 0.270 0.000 2.566 179 S HA 0.112 4.582 4.470 -0.000 0.000 0.280 179 S C -2.116 172.585 174.600 0.168 0.000 1.343 179 S CA -0.547 57.771 58.200 0.198 0.000 1.036 179 S CB 0.199 63.527 63.200 0.213 0.000 0.866 179 S HN 0.325 nan 8.310 nan 0.000 0.526 180 P HA 0.308 nan 4.420 nan 0.000 0.333 180 P C 0.366 177.473 177.300 -0.321 0.000 1.315 180 P CA -0.523 62.141 63.100 -0.727 0.000 0.746 180 P CB -0.019 31.076 31.700 -1.009 0.000 1.575 181 G N -1.950 106.562 108.800 -0.480 0.000 2.636 181 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.246 181 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.246 181 G C 0.174 175.128 174.900 0.090 0.000 1.216 181 G CA -0.092 45.003 45.100 -0.008 0.000 0.854 181 G HN 0.458 nan 8.290 nan 0.000 0.572 182 Y N -0.431 119.861 120.300 -0.013 0.000 2.224 182 Y HA -0.170 4.380 4.550 -0.000 0.000 0.289 182 Y C 2.604 178.392 175.900 -0.187 0.000 1.146 182 Y CA 2.494 60.526 58.100 -0.114 0.000 1.182 182 Y CB 0.149 38.394 38.460 -0.359 0.000 0.983 182 Y HN 0.712 nan 8.280 nan 0.000 0.524 183 E N -1.149 118.924 120.200 -0.211 0.000 2.208 183 E HA -0.239 4.111 4.350 -0.000 0.000 0.193 183 E C 1.978 178.455 176.600 -0.204 0.000 0.988 183 E CA 0.960 57.250 56.400 -0.183 0.000 0.828 183 E CB -0.640 29.117 29.700 0.094 0.000 0.763 183 E HN 0.652 nan 8.360 nan 0.000 0.478 184 W N 1.163 122.276 121.300 -0.311 0.000 2.358 184 W HA -0.194 4.466 4.660 -0.000 0.000 0.303 184 W C 2.098 178.322 176.519 -0.492 0.000 1.208 184 W CA 1.877 59.004 57.345 -0.363 0.000 1.274 184 W CB -0.061 29.162 29.460 -0.396 0.000 1.138 184 W HN 0.211 nan 8.180 nan 0.000 0.515 185 H N -0.647 118.221 119.070 -0.336 0.000 2.363 185 H HA -0.137 4.419 4.556 -0.000 0.000 0.301 185 H C 2.046 176.881 175.328 -0.821 0.000 1.074 185 H CA 1.858 57.425 56.048 -0.801 0.000 1.354 185 H CB -0.779 27.918 29.762 -1.777 0.000 1.397 185 H HN 0.352 nan 8.280 nan 0.000 0.516 186 Q N 0.383 119.790 119.800 -0.655 0.000 2.135 186 Q HA -0.125 4.215 4.340 -0.000 0.000 0.204 186 Q C 1.789 177.608 176.000 -0.302 0.000 0.981 186 Q CA 1.922 57.459 55.803 -0.443 0.000 0.856 186 Q CB 0.224 28.653 28.738 -0.515 0.000 0.902 186 Q HN 0.309 nan 8.270 nan 0.000 0.425 187 T N 0.252 114.574 114.554 -0.385 0.000 2.812 187 T HA -0.102 4.248 4.350 -0.000 0.000 0.264 187 T C 1.457 175.926 174.700 -0.384 0.000 1.042 187 T CA 1.050 62.942 62.100 -0.346 0.000 1.140 187 T CB -0.352 68.285 68.868 -0.385 0.000 0.870 187 T HN 0.434 nan 8.240 nan 0.000 0.445 188 N N 0.919 119.259 118.700 -0.600 0.000 2.094 188 N HA -0.119 4.621 4.740 -0.000 0.000 0.191 188 N C 1.853 177.344 175.510 -0.032 0.000 1.023 188 N CA 0.969 53.739 53.050 -0.468 0.000 0.857 188 N CB -0.240 37.840 38.487 -0.679 0.000 1.013 188 N HN 0.319 nan 8.380 nan 0.000 0.426 189 L N 0.790 122.022 121.223 0.014 0.000 2.064 189 L HA -0.247 4.093 4.340 -0.000 0.000 0.216 189 L C 2.427 179.436 176.870 0.231 0.000 1.077 189 L CA 1.504 56.475 54.840 0.219 0.000 0.766 189 L CB -0.451 41.675 42.059 0.111 0.000 0.890 189 L HN 0.249 nan 8.230 nan 0.000 0.435 190 R N -0.205 120.331 120.500 0.060 0.000 2.152 190 R HA -0.094 4.246 4.340 -0.000 0.000 0.232 190 R C 2.278 178.572 176.300 -0.010 0.000 1.117 190 R CA 1.055 57.172 56.100 0.029 0.000 0.981 190 R CB -0.466 29.812 30.300 -0.036 0.000 0.870 190 R HN 0.365 nan 8.270 nan 0.000 0.451 191 A N -0.120 122.657 122.820 -0.071 0.000 2.168 191 A HA -0.089 4.231 4.320 -0.000 0.000 0.215 191 A C 0.672 177.961 177.584 -0.492 0.000 1.152 191 A CA 0.851 52.699 52.037 -0.315 0.000 0.716 191 A CB -0.092 18.624 19.000 -0.473 0.000 0.794 191 A HN 0.378 nan 8.150 nan 0.000 0.465 192 Y N -0.887 119.391 120.300 -0.038 0.000 2.707 192 Y HA 0.237 4.787 4.550 -0.000 0.000 0.249 192 Y C 1.476 177.283 175.900 -0.155 0.000 1.166 192 Y CA -0.507 57.491 58.100 -0.170 0.000 1.184 192 Y CB 0.046 38.310 38.460 -0.327 0.000 1.240 192 Y HN 0.395 nan 8.280 nan 0.000 0.547 193 I N -2.744 117.922 120.570 0.161 0.000 2.916 193 I HA 0.030 4.200 4.170 -0.000 0.000 0.267 193 I C 1.742 177.952 176.117 0.155 0.000 1.263 193 I CA 1.497 62.953 61.300 0.260 0.000 1.471 193 I CB -0.234 37.882 38.000 0.192 0.000 1.089 193 I HN 0.241 nan 8.210 nan 0.000 0.468 194 G N 1.493 110.316 108.800 0.038 0.000 3.088 194 G HA2 0.223 4.183 3.960 -0.000 0.000 0.212 194 G HA3 0.223 4.183 3.960 -0.000 0.000 0.212 194 G C 0.490 175.388 174.900 -0.004 0.000 1.173 194 G CA -0.125 44.985 45.100 0.018 0.000 0.779 194 G HN 0.238 nan 8.290 nan 0.000 0.540 195 V N 2.378 122.265 119.914 -0.044 0.000 2.372 195 V HA 0.443 4.563 4.120 -0.000 0.000 0.261 195 V C 0.590 176.707 176.094 0.039 0.000 1.055 195 V CA 0.064 62.309 62.300 -0.092 0.000 0.930 195 V CB 0.179 31.756 31.823 -0.410 0.000 1.031 195 V HN 0.412 nan 8.190 nan 0.000 0.479 196 T N 2.920 117.461 114.554 -0.020 0.000 2.864 196 T HA 0.537 4.886 4.350 -0.000 0.000 0.289 196 T C -2.360 172.220 174.700 -0.199 0.000 1.082 196 T CA -2.004 59.959 62.100 -0.229 0.000 1.009 196 T CB 2.323 71.074 68.868 -0.195 0.000 1.234 196 T HN 0.246 nan 8.240 nan 0.000 0.526 197 P HA 0.084 nan 4.420 nan 0.000 0.226 197 P C -0.034 177.186 177.300 -0.134 0.000 1.153 197 P CA 0.410 63.378 63.100 -0.220 0.000 0.777 197 P CB 0.003 31.556 31.700 -0.246 0.000 0.794 198 N N 1.225 119.852 118.700 -0.122 0.000 2.514 198 N HA 0.168 4.908 4.740 -0.000 0.000 0.277 198 N C -2.427 173.052 175.510 -0.052 0.000 1.126 198 N CA -1.397 51.611 53.050 -0.071 0.000 0.978 198 N CB 0.163 38.618 38.487 -0.054 0.000 1.106 198 N HN 0.100 nan 8.380 nan 0.000 0.461 199 P HA 0.193 nan 4.420 nan 0.000 0.271 199 P C -2.308 174.971 177.300 -0.035 0.000 1.218 199 P CA -0.888 62.189 63.100 -0.038 0.000 0.780 199 P CB -0.260 31.419 31.700 -0.035 0.000 0.901 200 P HA 0.108 nan 4.420 nan 0.000 0.272 200 P C -0.150 177.129 177.300 -0.035 0.000 1.223 200 P CA -0.083 62.995 63.100 -0.036 0.000 0.784 200 P CB 0.631 32.305 31.700 -0.044 0.000 0.923 201 Q N 0.665 120.448 119.800 -0.029 0.000 2.432 201 Q HA 0.073 4.413 4.340 -0.000 0.000 0.264 201 Q C -0.078 175.903 176.000 -0.031 0.000 1.035 201 Q CA -0.155 55.632 55.803 -0.026 0.000 0.908 201 Q CB 0.093 28.819 28.738 -0.020 0.000 1.280 201 Q HN 0.424 nan 8.270 nan 0.000 0.455 202 D N 1.042 121.425 120.400 -0.028 0.000 2.419 202 D HA 0.188 4.828 4.640 -0.000 0.000 0.236 202 D C 0.070 176.354 176.300 -0.027 0.000 1.165 202 D CA 0.389 54.371 54.000 -0.029 0.000 0.882 202 D CB 0.341 41.128 40.800 -0.022 0.000 1.201 202 D HN 0.407 nan 8.370 nan 0.000 0.443 203 I N -3.266 117.286 120.570 -0.029 0.000 3.322 203 I HA 0.577 4.747 4.170 -0.000 0.000 0.313 203 I C -0.687 175.418 176.117 -0.020 0.000 1.129 203 I CA -1.153 60.132 61.300 -0.024 0.000 0.963 203 I CB 1.716 39.699 38.000 -0.028 0.000 1.273 203 I HN 0.044 nan 8.210 nan 0.000 0.473 204 M N 2.099 121.689 119.600 -0.016 0.000 2.457 204 M HA 0.535 5.015 4.480 -0.000 0.000 0.300 204 M C -1.395 174.898 176.300 -0.012 0.000 1.141 204 M CA -0.479 54.814 55.300 -0.013 0.000 0.901 204 M CB 2.552 35.146 32.600 -0.009 0.000 1.687 204 M HN 0.532 nan 8.290 nan 0.000 0.449 205 M N 1.942 121.536 119.600 -0.010 0.000 2.085 205 M HA 0.436 4.916 4.480 -0.000 0.000 0.309 205 M C 0.664 176.962 176.300 -0.005 0.000 0.947 205 M CA -0.169 55.126 55.300 -0.008 0.000 0.918 205 M CB 1.537 34.132 32.600 -0.008 0.000 1.504 205 M HN 1.045 nan 8.290 nan 0.000 0.420 206 G N 2.970 111.767 108.800 -0.005 0.000 2.611 206 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.301 206 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.301 206 G C 0.251 175.149 174.900 -0.003 0.000 1.233 206 G CA 0.424 45.523 45.100 -0.003 0.000 0.993 206 G HN 0.741 nan 8.290 nan 0.000 0.553 207 D N 0.539 120.938 120.400 -0.001 0.000 2.328 207 D HA 0.174 4.814 4.640 -0.000 0.000 0.226 207 D C 0.666 176.966 176.300 0.000 0.000 1.066 207 D CA 0.219 54.219 54.000 -0.001 0.000 0.861 207 D CB 0.218 41.019 40.800 0.000 0.000 0.912 207 D HN 0.168 nan 8.370 nan 0.000 0.521 208 L N 1.332 122.555 121.223 -0.000 0.000 2.289 208 L HA 0.247 4.587 4.340 -0.000 0.000 0.285 208 L C -0.600 176.269 176.870 -0.002 0.000 1.049 208 L CA -0.369 54.472 54.840 0.001 0.000 0.804 208 L CB 1.466 43.527 42.059 0.003 0.000 1.195 208 L HN -0.283 nan 8.230 nan 0.000 0.428 209 D N 4.559 124.959 120.400 0.000 0.000 2.255 209 D HA 0.525 5.165 4.640 -0.000 0.000 0.249 209 D C -0.842 175.455 176.300 -0.005 0.000 1.078 209 D CA 0.256 54.254 54.000 -0.003 0.000 0.896 209 D CB 1.064 41.864 40.800 -0.000 0.000 1.194 209 D HN 0.401 nan 8.370 nan 0.000 0.429 210 L N 2.034 123.248 121.223 -0.015 0.000 2.376 210 L HA 0.503 4.842 4.340 -0.000 0.000 0.275 210 L C -0.243 176.603 176.870 -0.040 0.000 0.987 210 L CA -0.499 54.324 54.840 -0.028 0.000 0.828 210 L CB 2.057 44.093 42.059 -0.040 0.000 1.249 210 L HN 0.312 nan 8.230 nan 0.000 0.409 211 T N 2.648 117.178 114.554 -0.042 0.000 2.906 211 T HA 0.651 5.001 4.350 -0.000 0.000 0.295 211 T C -2.525 172.126 174.700 -0.081 0.000 1.061 211 T CA -1.175 60.898 62.100 -0.044 0.000 1.000 211 T CB 1.918 70.779 68.868 -0.010 0.000 1.103 211 T HN 0.287 nan 8.240 nan 0.000 0.486 212 P HA 0.248 nan 4.420 nan 0.000 0.270 212 P C 0.433 177.721 177.300 -0.021 0.000 1.223 212 P CA -0.353 62.659 63.100 -0.146 0.000 0.785 212 P CB 0.289 31.938 31.700 -0.085 0.000 0.923 213 F N 0.081 120.027 119.950 -0.006 0.000 2.134 213 F HA 0.040 4.567 4.527 -0.000 0.000 0.299 213 F C 1.941 177.736 175.800 -0.008 0.000 1.097 213 F CA 1.813 59.809 58.000 -0.006 0.000 1.264 213 F CB -1.070 37.928 39.000 -0.004 0.000 1.001 213 F HN 0.519 nan 8.300 nan 0.000 0.479 214 G N -2.136 106.772 108.800 0.181 0.000 3.535 214 G HA2 0.309 4.269 3.960 -0.000 0.000 0.169 214 G HA3 0.309 4.269 3.960 -0.000 0.000 0.169 214 G C -0.512 174.415 174.900 0.045 0.000 1.241 214 G CA -0.381 44.775 45.100 0.093 0.000 1.334 214 G HN -0.071 nan 8.290 nan 0.000 0.717 215 Q N -0.652 119.167 119.800 0.031 0.000 2.712 215 Q HA 0.552 4.891 4.340 -0.000 0.000 0.267 215 Q C 0.693 176.693 176.000 0.001 0.000 1.062 215 Q CA -0.188 55.617 55.803 0.002 0.000 0.888 215 Q CB 1.397 30.125 28.738 -0.017 0.000 1.374 215 Q HN 1.729 nan 8.270 nan 0.000 0.498 216 G N 0.007 108.795 108.800 -0.020 0.000 2.179 216 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.260 216 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.260 216 G C 0.816 175.718 174.900 0.003 0.000 0.977 216 G CA 0.837 45.927 45.100 -0.017 0.000 0.641 216 G HN 0.719 nan 8.290 nan 0.000 0.533 217 A N 0.390 123.204 122.820 -0.011 0.000 2.178 217 A HA 0.372 4.692 4.320 -0.000 0.000 0.218 217 A C 2.649 180.226 177.584 -0.013 0.000 1.157 217 A CA 1.914 53.939 52.037 -0.019 0.000 0.689 217 A CB -0.733 18.233 19.000 -0.056 0.000 0.787 217 A HN 1.626 nan 8.150 nan 0.000 0.465 218 G N -0.320 108.472 108.800 -0.014 0.000 2.479 218 G HA2 0.011 3.971 3.960 -0.000 0.000 0.220 218 G HA3 0.011 3.971 3.960 -0.000 0.000 0.220 218 G C 1.235 176.144 174.900 0.016 0.000 1.115 218 G CA 1.022 46.111 45.100 -0.017 0.000 0.757 218 G HN 0.713 nan 8.290 nan 0.000 0.560 219 G N -0.273 108.566 108.800 0.066 0.000 3.141 219 G HA2 0.292 4.252 3.960 -0.000 0.000 0.218 219 G HA3 0.292 4.252 3.960 -0.000 0.000 0.218 219 G C 0.492 175.425 174.900 0.054 0.000 1.170 219 G CA -0.452 44.721 45.100 0.121 0.000 0.769 219 G HN 0.378 nan 8.290 nan 0.000 0.546 220 L N 1.109 122.346 121.223 0.024 0.000 2.601 220 L HA 0.428 4.768 4.340 -0.000 0.000 0.277 220 L C 1.316 178.190 176.870 0.007 0.000 1.219 220 L CA 1.628 56.474 54.840 0.010 0.000 0.915 220 L CB 0.351 42.403 42.059 -0.012 0.000 1.160 220 L HN 0.376 nan 8.230 nan 0.000 0.494 221 G N 3.513 112.327 108.800 0.023 0.000 2.339 221 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.209 221 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.209 221 G C 0.258 175.217 174.900 0.099 0.000 1.015 221 G CA -0.016 45.119 45.100 0.058 0.000 0.635 221 G HN 0.695 nan 8.290 nan 0.000 0.499 222 L N 3.781 125.005 121.223 0.002 0.000 2.559 222 L HA 0.259 4.598 4.340 -0.000 0.000 0.274 222 L C -0.984 175.828 176.870 -0.096 0.000 1.205 222 L CA -0.520 54.239 54.840 -0.134 0.000 0.907 222 L CB 0.503 42.434 42.059 -0.213 0.000 1.153 222 L HN 0.231 nan 8.230 nan 0.000 0.490 223 P HA 0.188 nan 4.420 nan 0.000 0.281 223 P C 0.039 177.263 177.300 -0.127 0.000 1.249 223 P CA -0.419 62.626 63.100 -0.092 0.000 0.810 223 P CB 1.332 32.986 31.700 -0.077 0.000 1.008 224 G N 0.799 109.530 108.800 -0.116 0.000 3.062 224 G HA2 0.065 4.025 3.960 -0.000 0.000 0.228 224 G HA3 0.065 4.025 3.960 -0.000 0.000 0.228 224 G C 0.158 174.862 174.900 -0.327 0.000 1.094 224 G CA -0.121 44.872 45.100 -0.179 0.000 0.782 224 G HN 0.642 nan 8.290 nan 0.000 0.541 225 D N -0.901 119.359 120.400 -0.233 0.000 2.414 225 D HA 0.292 4.932 4.640 -0.000 0.000 0.251 225 D C 0.079 176.169 176.300 -0.350 0.000 1.252 225 D CA -0.622 53.234 54.000 -0.239 0.000 0.999 225 D CB 0.460 41.228 40.800 -0.053 0.000 1.093 225 D HN -0.040 nan 8.370 nan 0.000 0.515 226 F N -1.121 118.857 119.950 0.048 0.000 2.647 226 F HA 0.186 4.713 4.527 -0.000 0.000 0.300 226 F C 0.852 176.686 175.800 0.056 0.000 1.106 226 F CA -0.507 57.523 58.000 0.050 0.000 1.313 226 F CB -0.328 38.702 39.000 0.050 0.000 1.007 226 F HN 0.304 nan 8.300 nan 0.000 0.536 227 T N -2.146 112.509 114.554 0.168 0.000 2.795 227 T HA 0.028 4.378 4.350 -0.000 0.000 0.314 227 T C -1.614 173.186 174.700 0.167 0.000 1.069 227 T CA -1.175 61.015 62.100 0.150 0.000 1.071 227 T CB 0.814 69.749 68.868 0.112 0.000 0.988 227 T HN -0.108 nan 8.240 nan 0.000 0.543 228 P HA -0.079 nan 4.420 nan 0.000 0.218 228 P C 1.915 179.393 177.300 0.296 0.000 1.149 228 P CA 1.219 64.451 63.100 0.220 0.000 0.817 228 P CB -0.130 31.712 31.700 0.237 0.000 0.785 229 S N -0.287 115.613 115.700 0.335 0.000 2.357 229 S HA -0.060 4.410 4.470 -0.000 0.000 0.221 229 S C 2.175 176.938 174.600 0.273 0.000 1.031 229 S CA 1.039 59.515 58.200 0.460 0.000 0.982 229 S CB -1.557 61.888 63.200 0.408 0.000 0.853 229 S HN 0.097 nan 8.310 nan 0.000 0.458 230 A N 2.355 125.261 122.820 0.144 0.000 1.902 230 A HA -0.032 4.288 4.320 -0.000 0.000 0.217 230 A C 2.378 179.972 177.584 0.018 0.000 1.181 230 A CA 1.438 53.485 52.037 0.016 0.000 0.623 230 A CB -0.692 18.291 19.000 -0.027 0.000 0.818 230 A HN 0.504 nan 8.150 nan 0.000 0.443 231 R N -2.057 118.494 120.500 0.085 0.000 2.083 231 R HA -0.155 4.185 4.340 -0.000 0.000 0.237 231 R C 1.954 178.287 176.300 0.054 0.000 1.137 231 R CA 1.719 57.867 56.100 0.079 0.000 0.951 231 R CB -0.525 29.854 30.300 0.132 0.000 0.851 231 R HN 0.555 nan 8.270 nan 0.000 0.434 232 F N 1.365 121.287 119.950 -0.047 0.000 2.063 232 F HA -0.285 4.242 4.527 -0.000 0.000 0.298 232 F C 2.004 177.762 175.800 -0.070 0.000 1.109 232 F CA 1.713 59.657 58.000 -0.093 0.000 1.212 232 F CB -0.380 38.515 39.000 -0.175 0.000 0.973 232 F HN -0.047 nan 8.300 nan 0.000 0.480 233 L N -0.519 120.825 121.223 0.201 0.000 1.990 233 L HA -0.287 4.053 4.340 -0.000 0.000 0.213 233 L C 2.657 179.471 176.870 -0.094 0.000 1.072 233 L CA 1.845 56.716 54.840 0.051 0.000 0.755 233 L CB -0.713 41.181 42.059 -0.274 0.000 0.889 233 L HN 0.048 nan 8.230 nan 0.000 0.432 234 R N -0.603 119.760 120.500 -0.228 0.000 2.081 234 R HA -0.136 4.204 4.340 -0.000 0.000 0.235 234 R C 2.224 178.341 176.300 -0.305 0.000 1.131 234 R CA 1.321 57.151 56.100 -0.450 0.000 0.960 234 R CB -0.311 29.812 30.300 -0.296 0.000 0.856 234 R HN 0.144 nan 8.270 nan 0.000 0.436 235 V N 0.472 120.299 119.914 -0.146 0.000 2.295 235 V HA -0.242 3.878 4.120 -0.000 0.000 0.246 235 V C 2.318 178.344 176.094 -0.113 0.000 1.049 235 V CA 1.970 64.216 62.300 -0.090 0.000 1.024 235 V CB -0.699 31.024 31.823 -0.167 0.000 0.648 235 V HN 0.475 nan 8.190 nan 0.000 0.447 236 A N -1.148 121.544 122.820 -0.214 0.000 1.877 236 A HA -0.227 4.093 4.320 -0.000 0.000 0.216 236 A C 2.093 179.549 177.584 -0.214 0.000 1.186 236 A CA 1.944 53.840 52.037 -0.235 0.000 0.620 236 A CB -0.761 18.093 19.000 -0.244 0.000 0.822 236 A HN 0.554 nan 8.150 nan 0.000 0.443 237 Y N -1.882 118.347 120.300 -0.119 0.000 2.220 237 Y HA -0.190 4.360 4.550 -0.000 0.000 0.291 237 Y C 2.340 178.446 175.900 0.343 0.000 1.129 237 Y CA 1.405 59.501 58.100 -0.006 0.000 1.161 237 Y CB -0.397 37.919 38.460 -0.240 0.000 0.997 237 Y HN 0.479 nan 8.280 nan 0.000 0.522 238 W N 0.333 121.750 121.300 0.194 0.000 2.425 238 W HA -0.155 4.505 4.660 -0.000 0.000 0.277 238 W C 2.463 179.017 176.519 0.058 0.000 1.231 238 W CA 0.561 57.992 57.345 0.144 0.000 1.248 238 W CB -0.034 29.486 29.460 0.100 0.000 1.117 238 W HN -0.027 nan 8.180 nan 0.000 0.568 239 K N 2.019 122.548 120.400 0.214 0.000 2.062 239 K HA -0.222 4.098 4.320 -0.000 0.000 0.205 239 K C 2.046 178.640 176.600 -0.009 0.000 1.051 239 K CA 1.634 57.959 56.287 0.064 0.000 0.941 239 K CB -0.286 32.200 32.500 -0.024 0.000 0.719 239 K HN -0.013 nan 8.250 nan 0.000 0.440 240 K N -0.337 119.998 120.400 -0.109 0.000 2.009 240 K HA -0.207 4.113 4.320 -0.000 0.000 0.210 240 K C 1.591 178.022 176.600 -0.283 0.000 1.049 240 K CA 1.887 57.991 56.287 -0.306 0.000 0.929 240 K CB -0.233 31.909 32.500 -0.596 0.000 0.714 240 K HN 0.201 nan 8.250 nan 0.000 0.440 241 Y N 0.828 121.220 120.300 0.153 0.000 2.510 241 Y HA 0.070 4.620 4.550 -0.000 0.000 0.273 241 Y C 0.908 176.842 175.900 0.056 0.000 1.119 241 Y CA 0.706 58.881 58.100 0.126 0.000 1.286 241 Y CB -0.033 38.545 38.460 0.197 0.000 1.061 241 Y HN 0.100 nan 8.280 nan 0.000 0.542 242 T N 0.632 115.286 114.554 0.167 0.000 2.907 242 T HA 0.071 4.421 4.350 -0.000 0.000 0.298 242 T C 0.090 174.813 174.700 0.038 0.000 1.017 242 T CA -0.872 61.267 62.100 0.064 0.000 1.118 242 T CB 0.847 69.736 68.868 0.034 0.000 0.948 242 T HN 0.421 nan 8.240 nan 0.000 0.531 243 E N 3.184 123.392 120.200 0.014 0.000 2.442 243 E HA 0.001 4.351 4.350 -0.000 0.000 0.262 243 E C -0.298 176.300 176.600 -0.003 0.000 1.004 243 E CA -0.619 55.785 56.400 0.007 0.000 0.928 243 E CB 0.500 30.196 29.700 -0.007 0.000 0.937 243 E HN 0.393 nan 8.360 nan 0.000 0.446 244 K N 1.938 122.335 120.400 -0.005 0.000 2.511 244 K HA 0.037 4.357 4.320 -0.000 0.000 0.280 244 K C -0.276 176.311 176.600 -0.021 0.000 1.008 244 K CA 0.378 56.657 56.287 -0.014 0.000 1.050 244 K CB 0.581 33.074 32.500 -0.012 0.000 0.889 244 K HN 0.597 nan 8.250 nan 0.000 0.484 245 A N 3.830 126.632 122.820 -0.030 0.000 2.488 245 A HA 0.043 4.363 4.320 -0.000 0.000 0.249 245 A C 1.073 178.637 177.584 -0.035 0.000 1.083 245 A CA 0.071 52.084 52.037 -0.041 0.000 0.768 245 A CB 0.211 19.174 19.000 -0.061 0.000 1.017 245 A HN 0.674 nan 8.150 nan 0.000 0.496 246 K N 0.779 121.159 120.400 -0.034 0.000 2.305 246 K HA -0.036 4.284 4.320 -0.000 0.000 0.199 246 K C -0.005 176.578 176.600 -0.030 0.000 1.047 246 K CA 1.238 57.509 56.287 -0.027 0.000 0.976 246 K CB -0.035 32.451 32.500 -0.023 0.000 0.765 246 K HN 0.966 nan 8.250 nan 0.000 0.474 247 N N -2.050 116.625 118.700 -0.041 0.000 3.243 247 N HA -0.037 4.703 4.740 -0.000 0.000 0.280 247 N C 0.271 175.743 175.510 -0.064 0.000 1.545 247 N CA -0.760 52.265 53.050 -0.041 0.000 0.854 247 N CB 0.546 39.012 38.487 -0.034 0.000 1.612 247 N HN -0.162 nan 8.380 nan 0.000 0.577 248 E N -0.567 119.598 120.200 -0.058 0.000 2.077 248 E HA -0.182 4.168 4.350 -0.000 0.000 0.193 248 E C 0.653 177.148 176.600 -0.176 0.000 0.989 248 E CA 2.035 58.382 56.400 -0.088 0.000 0.800 248 E CB -0.286 29.395 29.700 -0.030 0.000 0.746 248 E HN 0.627 nan 8.360 nan 0.000 0.452 249 T N 0.850 115.317 114.554 -0.145 0.000 2.737 249 T HA -0.130 4.220 4.350 -0.000 0.000 0.265 249 T C 1.543 176.117 174.700 -0.210 0.000 1.038 249 T CA 1.446 63.429 62.100 -0.194 0.000 1.144 249 T CB -0.226 68.579 68.868 -0.106 0.000 0.866 249 T HN 0.291 nan 8.240 nan 0.000 0.434 250 E N 0.504 120.619 120.200 -0.141 0.000 2.118 250 E HA -0.100 4.250 4.350 -0.000 0.000 0.195 250 E C 2.517 179.020 176.600 -0.162 0.000 0.992 250 E CA 0.909 57.236 56.400 -0.121 0.000 0.804 250 E CB -0.388 29.267 29.700 -0.076 0.000 0.741 250 E HN 0.546 nan 8.360 nan 0.000 0.458 251 G N 1.180 109.870 108.800 -0.182 0.000 2.446 251 G HA2 -0.268 3.691 3.960 -0.000 0.000 0.217 251 G HA3 -0.268 3.691 3.960 -0.000 0.000 0.217 251 G C 1.763 176.468 174.900 -0.325 0.000 1.168 251 G CA 1.016 45.996 45.100 -0.200 0.000 0.771 251 G HN 0.136 nan 8.290 nan 0.000 0.551 252 V N 0.857 120.482 119.914 -0.482 0.000 2.261 252 V HA -0.201 3.919 4.120 -0.000 0.000 0.246 252 V C 3.147 178.776 176.094 -0.774 0.000 1.047 252 V CA 2.411 64.231 62.300 -0.799 0.000 1.015 252 V CB -1.133 30.087 31.823 -1.004 0.000 0.642 252 V HN 0.393 nan 8.190 nan 0.000 0.446 253 T N 0.462 114.740 114.554 -0.462 0.000 2.665 253 T HA -0.209 4.141 4.350 -0.000 0.000 0.268 253 T C 1.849 176.439 174.700 -0.185 0.000 1.035 253 T CA 1.939 63.861 62.100 -0.297 0.000 1.151 253 T CB -0.408 68.385 68.868 -0.126 0.000 0.862 253 T HN 0.419 nan 8.240 nan 0.000 0.438 254 N N 0.974 119.608 118.700 -0.111 0.000 2.142 254 N HA 0.081 4.821 4.740 -0.000 0.000 0.186 254 N C 1.876 177.378 175.510 -0.013 0.000 1.023 254 N CA 0.634 53.690 53.050 0.011 0.000 0.852 254 N CB -0.613 37.864 38.487 -0.017 0.000 0.998 254 N HN 0.314 nan 8.380 nan 0.000 0.424 255 L N -0.320 120.815 121.223 -0.147 0.000 2.043 255 L HA -0.171 4.169 4.340 -0.000 0.000 0.212 255 L C 1.699 178.634 176.870 0.108 0.000 1.075 255 L CA 1.050 55.829 54.840 -0.102 0.000 0.752 255 L CB -0.335 41.569 42.059 -0.257 0.000 0.891 255 L HN 0.103 nan 8.230 nan 0.000 0.432 256 F N -1.538 118.328 119.950 -0.141 0.000 2.512 256 F HA -0.058 4.469 4.527 -0.000 0.000 0.296 256 F C 2.612 178.328 175.800 -0.139 0.000 1.110 256 F CA 0.556 58.456 58.000 -0.167 0.000 1.446 256 F CB -0.901 37.952 39.000 -0.245 0.000 1.092 256 F HN 0.145 nan 8.300 nan 0.000 0.554 257 H N -0.401 118.759 119.070 0.151 0.000 2.363 257 H HA 0.038 4.593 4.556 -0.000 0.000 0.301 257 H C 2.481 177.857 175.328 0.081 0.000 1.074 257 H CA 1.287 57.380 56.048 0.075 0.000 1.354 257 H CB -0.322 29.451 29.762 0.018 0.000 1.397 257 H HN 0.203 nan 8.280 nan 0.000 0.516 258 I N 0.514 121.214 120.570 0.217 0.000 2.252 258 I HA -0.219 3.950 4.170 -0.000 0.000 0.245 258 I C 2.231 178.464 176.117 0.194 0.000 1.102 258 I CA 0.739 62.162 61.300 0.205 0.000 1.385 258 I CB -0.118 37.979 38.000 0.161 0.000 1.064 258 I HN 0.100 nan 8.210 nan 0.000 0.414 259 L N 0.306 121.618 121.223 0.148 0.000 2.456 259 L HA -0.129 4.211 4.340 -0.000 0.000 0.224 259 L C 2.587 179.522 176.870 0.107 0.000 1.148 259 L CA 1.072 55.973 54.840 0.102 0.000 0.825 259 L CB -0.512 41.587 42.059 0.066 0.000 0.937 259 L HN 0.389 nan 8.230 nan 0.000 0.450 260 S N -1.225 114.556 115.700 0.135 0.000 2.428 260 S HA -0.129 4.341 4.470 -0.000 0.000 0.230 260 S C 2.085 176.795 174.600 0.184 0.000 1.014 260 S CA 0.788 59.064 58.200 0.127 0.000 0.957 260 S CB -0.350 62.923 63.200 0.122 0.000 0.784 260 S HN 0.508 nan 8.310 nan 0.000 0.499 261 S N 1.620 117.455 115.700 0.226 0.000 2.500 261 S HA -0.014 4.456 4.470 -0.000 0.000 0.239 261 S C 1.434 176.188 174.600 0.257 0.000 0.989 261 S CA 0.648 59.004 58.200 0.260 0.000 0.951 261 S CB -0.691 62.744 63.200 0.391 0.000 0.759 261 S HN 1.094 nan 8.310 nan 0.000 0.523 262 V N -1.748 118.326 119.914 0.268 0.000 3.253 262 V HA 0.445 4.565 4.120 -0.000 0.000 0.320 262 V C -0.057 176.223 176.094 0.309 0.000 1.442 262 V CA -0.702 61.810 62.300 0.353 0.000 1.097 262 V CB -1.230 30.717 31.823 0.207 0.000 1.008 262 V HN 0.279 nan 8.190 nan 0.000 0.463 263 N N 1.733 120.569 118.700 0.227 0.000 2.497 263 N HA 0.427 5.167 4.740 -0.000 0.000 0.271 263 N C -0.491 174.980 175.510 -0.065 0.000 1.142 263 N CA -0.244 52.845 53.050 0.066 0.000 0.965 263 N CB 0.644 39.166 38.487 0.058 0.000 1.077 263 N HN 0.521 nan 8.380 nan 0.000 0.462 264 I N 4.556 125.000 120.570 -0.210 0.000 2.330 264 I HA 0.337 4.506 4.170 -0.000 0.000 0.286 264 I C -2.106 173.992 176.117 -0.032 0.000 1.025 264 I CA -2.229 58.800 61.300 -0.453 0.000 1.197 264 I CB 1.414 39.050 38.000 -0.606 0.000 1.358 264 I HN 0.380 nan 8.210 nan 0.000 0.467 265 P HA 0.050 nan 4.420 nan 0.000 0.269 265 P C -0.638 176.713 177.300 0.084 0.000 1.209 265 P CA -0.337 62.877 63.100 0.190 0.000 0.776 265 P CB 0.493 32.262 31.700 0.116 0.000 0.876 266 K N 1.906 122.331 120.400 0.041 0.000 2.395 266 K HA 0.283 4.603 4.320 -0.000 0.000 0.283 266 K C 1.155 177.699 176.600 -0.093 0.000 1.068 266 K CA 1.006 57.164 56.287 -0.214 0.000 1.039 266 K CB -0.599 31.634 32.500 -0.444 0.000 0.924 266 K HN 0.831 nan 8.250 nan 0.000 0.468 267 G N 1.158 109.914 108.800 -0.073 0.000 2.336 267 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.194 267 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.194 267 G C 0.612 175.511 174.900 -0.001 0.000 0.999 267 G CA 0.051 45.129 45.100 -0.038 0.000 0.669 267 G HN 0.536 nan 8.290 nan 0.000 0.482 268 V N -0.774 119.146 119.914 0.011 0.000 3.541 268 V HA 0.646 4.766 4.120 -0.000 0.000 0.267 268 V C 0.524 176.660 176.094 0.069 0.000 1.213 268 V CA 0.672 63.008 62.300 0.059 0.000 1.149 268 V CB 0.575 32.466 31.823 0.114 0.000 0.822 268 V HN 0.580 nan 8.190 nan 0.000 0.462 269 V N 1.979 121.904 119.914 0.020 0.000 2.567 269 V HA 0.506 4.626 4.120 -0.000 0.000 0.298 269 V C -0.559 175.541 176.094 0.009 0.000 1.047 269 V CA -0.469 61.849 62.300 0.031 0.000 0.880 269 V CB 1.803 33.636 31.823 0.016 0.000 1.009 269 V HN 0.335 nan 8.190 nan 0.000 0.429 270 L N 4.054 125.286 121.223 0.015 0.000 2.334 270 L HA 0.693 5.033 4.340 -0.000 0.000 0.273 270 L C 0.777 177.650 176.870 0.005 0.000 1.013 270 L CA -0.493 54.348 54.840 0.001 0.000 0.816 270 L CB 2.535 44.594 42.059 -0.000 0.000 1.278 270 L HN 0.778 nan 8.230 nan 0.000 0.431 271 T N -2.635 111.916 114.554 -0.005 0.000 2.788 271 T HA 0.143 4.493 4.350 -0.000 0.000 0.280 271 T C 1.012 175.711 174.700 -0.000 0.000 0.984 271 T CA -0.670 61.430 62.100 -0.001 0.000 0.972 271 T CB 0.750 69.614 68.868 -0.008 0.000 1.039 271 T HN 0.464 nan 8.240 nan 0.000 0.530 272 N N 0.354 119.055 118.700 0.001 0.000 2.192 272 N HA -0.124 4.616 4.740 -0.000 0.000 0.188 272 N C 1.337 176.844 175.510 -0.006 0.000 1.013 272 N CA 1.108 54.157 53.050 -0.002 0.000 0.863 272 N CB -0.264 38.221 38.487 -0.004 0.000 0.990 272 N HN 0.753 nan 8.380 nan 0.000 0.430 273 E N -0.224 119.972 120.200 -0.007 0.000 2.403 273 E HA 0.099 4.449 4.350 -0.000 0.000 0.187 273 E C 0.483 177.074 176.600 -0.014 0.000 1.073 273 E CA -0.096 56.298 56.400 -0.010 0.000 0.888 273 E CB -0.255 29.440 29.700 -0.009 0.000 1.035 273 E HN 0.374 nan 8.360 nan 0.000 0.471 274 G N 1.901 110.693 108.800 -0.013 0.000 2.180 274 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.263 274 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.263 274 G C 0.151 175.036 174.900 -0.026 0.000 0.989 274 G CA 0.680 45.770 45.100 -0.016 0.000 0.692 274 G HN 0.216 nan 8.290 nan 0.000 0.526 275 K N 0.871 121.251 120.400 -0.032 0.000 2.205 275 K HA 0.508 4.828 4.320 -0.000 0.000 0.279 275 K C 0.834 177.406 176.600 -0.046 0.000 1.027 275 K CA 0.319 56.576 56.287 -0.050 0.000 0.932 275 K CB 1.008 33.465 32.500 -0.072 0.000 1.032 275 K HN 0.222 nan 8.250 nan 0.000 0.466 276 T N 0.403 114.928 114.554 -0.049 0.000 2.794 276 T HA 0.107 4.456 4.350 -0.000 0.000 0.296 276 T C -0.538 174.175 174.700 0.022 0.000 0.949 276 T CA -0.702 61.380 62.100 -0.031 0.000 1.101 276 T CB 0.686 69.513 68.868 -0.067 0.000 0.905 276 T HN 0.523 nan 8.240 nan 0.000 0.516 277 D N 3.903 124.315 120.400 0.019 0.000 2.381 277 D HA 0.468 5.108 4.640 -0.000 0.000 0.235 277 D C -0.941 175.376 176.300 0.029 0.000 1.068 277 D CA -0.573 53.427 54.000 -0.000 0.000 0.832 277 D CB 0.434 41.212 40.800 -0.036 0.000 1.101 277 D HN 0.670 nan 8.370 nan 0.000 0.515 278 Y N -0.401 119.793 120.300 -0.178 0.000 2.615 278 Y HA 0.578 5.128 4.550 -0.000 0.000 0.341 278 Y C -0.799 175.011 175.900 -0.150 0.000 1.089 278 Y CA -1.309 56.664 58.100 -0.212 0.000 1.049 278 Y CB 0.748 39.000 38.460 -0.346 0.000 1.296 278 Y HN 0.055 nan 8.280 nan 0.000 0.470 279 T N 3.293 117.834 114.554 -0.021 0.000 2.738 279 T HA 0.200 4.550 4.350 -0.000 0.000 0.293 279 T C 0.796 175.494 174.700 -0.003 0.000 0.913 279 T CA 0.170 62.231 62.100 -0.064 0.000 1.103 279 T CB 0.296 69.172 68.868 0.012 0.000 0.880 279 T HN 0.749 nan 8.240 nan 0.000 0.526 280 I N 3.420 123.875 120.570 -0.192 0.000 2.429 280 I HA 0.147 4.317 4.170 -0.000 0.000 0.247 280 I C 0.174 176.337 176.117 0.077 0.000 1.099 280 I CA 0.676 61.950 61.300 -0.044 0.000 1.422 280 I CB 0.349 38.321 38.000 -0.046 0.000 1.112 280 I HN 0.754 nan 8.210 nan 0.000 0.430 281 Y N -1.998 118.252 120.300 -0.084 0.000 2.615 281 Y HA 0.677 5.226 4.550 -0.000 0.000 0.341 281 Y C -1.001 174.827 175.900 -0.120 0.000 1.089 281 Y CA -1.357 56.644 58.100 -0.164 0.000 1.049 281 Y CB 0.747 39.029 38.460 -0.297 0.000 1.296 281 Y HN -0.346 nan 8.280 nan 0.000 0.470 282 T N 2.642 117.179 114.554 -0.028 0.000 2.812 282 T HA 0.623 4.973 4.350 -0.000 0.000 0.282 282 T C -0.803 173.882 174.700 -0.025 0.000 0.990 282 T CA -0.717 61.252 62.100 -0.219 0.000 0.960 282 T CB 1.048 69.582 68.868 -0.557 0.000 0.948 282 T HN 0.895 nan 8.240 nan 0.000 0.438 283 S N 1.558 117.353 115.700 0.157 0.000 2.634 283 S HA 0.967 5.437 4.470 -0.000 0.000 0.296 283 S C -0.940 173.802 174.600 0.238 0.000 1.104 283 S CA -0.971 57.385 58.200 0.260 0.000 0.920 283 S CB 2.086 65.486 63.200 0.332 0.000 1.111 283 S HN 1.073 nan 8.310 nan 0.000 0.493 284 A N 1.833 124.705 122.820 0.086 0.000 2.574 284 A HA 0.799 5.119 4.320 -0.000 0.000 0.297 284 A C -0.743 176.842 177.584 0.001 0.000 1.062 284 A CA -0.986 51.057 52.037 0.009 0.000 0.686 284 A CB 1.596 20.506 19.000 -0.149 0.000 1.285 284 A HN 1.350 nan 8.150 nan 0.000 0.403 285 M N 0.506 120.181 119.600 0.125 0.000 2.531 285 M HA 0.716 5.196 4.480 -0.000 0.000 0.286 285 M C -1.240 175.198 176.300 0.231 0.000 1.232 285 M CA -0.526 54.923 55.300 0.249 0.000 0.877 285 M CB 1.489 34.306 32.600 0.362 0.000 1.726 285 M HN 0.867 nan 8.290 nan 0.000 0.463 286 C N 1.849 121.292 119.300 0.239 0.000 2.345 286 C HA 0.804 5.264 4.460 -0.000 0.000 0.323 286 C C 1.506 176.580 174.990 0.139 0.000 1.276 286 C CA 0.354 59.472 59.018 0.167 0.000 1.543 286 C CB 0.909 28.750 27.740 0.168 0.000 2.211 286 C HN 1.085 nan 8.230 nan 0.000 0.493 287 A N 3.554 126.439 122.820 0.108 0.000 1.902 287 A HA -0.124 4.196 4.320 -0.000 0.000 0.217 287 A C 1.927 179.545 177.584 0.057 0.000 1.181 287 A CA 1.745 53.829 52.037 0.079 0.000 0.623 287 A CB -0.336 18.699 19.000 0.058 0.000 0.818 287 A HN 0.905 nan 8.150 nan 0.000 0.443 288 Q N -0.003 119.828 119.800 0.052 0.000 2.096 288 Q HA -0.051 4.289 4.340 -0.000 0.000 0.197 288 Q C 2.415 178.441 176.000 0.044 0.000 0.964 288 Q CA 1.907 57.733 55.803 0.037 0.000 0.838 288 Q CB -0.381 28.374 28.738 0.029 0.000 0.906 288 Q HN 0.794 nan 8.270 nan 0.000 0.444 289 S N -0.457 115.281 115.700 0.062 0.000 2.496 289 S HA 0.029 4.499 4.470 -0.000 0.000 0.224 289 S C 0.445 175.082 174.600 0.062 0.000 0.996 289 S CA 0.273 58.510 58.200 0.062 0.000 0.927 289 S CB 0.050 63.300 63.200 0.082 0.000 0.774 289 S HN 0.220 nan 8.310 nan 0.000 0.524 290 K N 1.015 121.463 120.400 0.080 0.000 3.016 290 K HA -0.182 4.138 4.320 -0.000 0.000 0.262 290 K C -0.802 175.847 176.600 0.082 0.000 1.043 290 K CA 0.913 57.255 56.287 0.091 0.000 0.761 290 K CB -2.621 29.922 32.500 0.072 0.000 1.230 290 K HN 0.704 nan 8.250 nan 0.000 0.485 291 N N -0.046 118.699 118.700 0.074 0.000 2.530 291 N HA 0.323 5.063 4.740 -0.000 0.000 0.277 291 N C -0.721 174.782 175.510 -0.012 0.000 1.168 291 N CA -0.593 52.422 53.050 -0.058 0.000 0.979 291 N CB 0.483 38.866 38.487 -0.172 0.000 1.141 291 N HN 0.179 nan 8.380 nan 0.000 0.459 292 Y N 1.926 122.065 120.300 -0.268 0.000 2.393 292 Y HA 0.420 4.970 4.550 -0.000 0.000 0.341 292 Y C -1.454 174.313 175.900 -0.222 0.000 0.988 292 Y CA -0.681 57.374 58.100 -0.074 0.000 1.078 292 Y CB 0.769 39.240 38.460 0.018 0.000 1.203 292 Y HN 0.456 nan 8.280 nan 0.000 0.453 293 Y N 6.257 126.411 120.300 -0.243 0.000 2.477 293 Y HA 0.586 5.136 4.550 -0.000 0.000 0.347 293 Y C -1.113 174.837 175.900 0.084 0.000 0.981 293 Y CA -1.250 56.836 58.100 -0.024 0.000 1.033 293 Y CB 1.760 40.188 38.460 -0.053 0.000 1.245 293 Y HN 0.510 nan 8.280 nan 0.000 0.455 294 F N 0.533 120.571 119.950 0.147 0.000 2.641 294 F HA 0.774 5.301 4.527 -0.000 0.000 0.308 294 F C -1.653 174.149 175.800 0.003 0.000 1.105 294 F CA -1.485 56.556 58.000 0.069 0.000 0.964 294 F CB 1.615 40.630 39.000 0.025 0.000 1.294 294 F HN 0.400 nan 8.300 nan 0.000 0.442 295 K N 3.160 123.505 120.400 -0.092 0.000 2.350 295 K HA 0.898 5.218 4.320 -0.000 0.000 0.241 295 K C -1.875 174.665 176.600 -0.100 0.000 0.994 295 K CA -0.913 55.257 56.287 -0.196 0.000 0.839 295 K CB 2.822 35.174 32.500 -0.247 0.000 1.244 295 K HN 0.874 nan 8.250 nan 0.000 0.443 296 L N 0.503 121.663 121.223 -0.106 0.000 2.279 296 L HA 0.349 4.689 4.340 -0.000 0.000 0.262 296 L C 0.935 177.808 176.870 0.006 0.000 1.019 296 L CA -1.131 53.668 54.840 -0.069 0.000 0.823 296 L CB 0.743 42.736 42.059 -0.111 0.000 1.358 296 L HN 0.695 nan 8.230 nan 0.000 0.432 297 Y N 0.564 120.863 120.300 -0.001 0.000 2.151 297 Y HA -0.285 4.265 4.550 -0.000 0.000 0.284 297 Y C 1.734 177.650 175.900 0.027 0.000 1.166 297 Y CA 2.093 60.224 58.100 0.052 0.000 1.163 297 Y CB 0.123 38.698 38.460 0.192 0.000 0.974 297 Y HN 0.562 nan 8.280 nan 0.000 0.511 298 D N -0.669 119.819 120.400 0.147 0.000 2.339 298 D HA 0.009 4.649 4.640 -0.000 0.000 0.217 298 D C -0.291 176.010 176.300 0.001 0.000 1.050 298 D CA 0.399 54.445 54.000 0.075 0.000 0.856 298 D CB -0.072 40.824 40.800 0.160 0.000 0.922 298 D HN 0.190 nan 8.370 nan 0.000 0.518 299 N N 0.076 118.756 118.700 -0.033 0.000 2.664 299 N HA -0.042 4.698 4.740 -0.000 0.000 0.268 299 N C 0.374 175.828 175.510 -0.094 0.000 1.222 299 N CA -0.160 52.860 53.050 -0.050 0.000 0.805 299 N CB 1.261 39.733 38.487 -0.025 0.000 1.399 299 N HN -0.242 nan 8.380 nan 0.000 0.547 300 S N 1.868 117.508 115.700 -0.099 0.000 2.603 300 S HA 0.087 4.557 4.470 -0.000 0.000 0.220 300 S C 0.855 175.399 174.600 -0.095 0.000 0.967 300 S CA -0.129 58.003 58.200 -0.114 0.000 0.920 300 S CB 0.063 63.200 63.200 -0.106 0.000 0.773 300 S HN 0.509 nan 8.310 nan 0.000 0.529 301 R N 1.383 121.831 120.500 -0.087 0.000 2.449 301 R HA 0.283 4.623 4.340 -0.000 0.000 0.296 301 R C -0.589 175.634 176.300 -0.128 0.000 1.047 301 R CA -0.209 55.841 56.100 -0.083 0.000 1.018 301 R CB 0.134 30.393 30.300 -0.069 0.000 0.962 301 R HN 0.403 nan 8.270 nan 0.000 0.428 302 I N 2.906 123.424 120.570 -0.086 0.000 2.496 302 I HA 0.028 4.198 4.170 -0.000 0.000 0.285 302 I C 0.381 176.392 176.117 -0.177 0.000 1.080 302 I CA 0.394 61.640 61.300 -0.089 0.000 1.404 302 I CB 1.554 39.599 38.000 0.076 0.000 1.403 302 I HN 0.546 nan 8.210 nan 0.000 0.539 303 S N 4.121 119.574 115.700 -0.412 0.000 2.578 303 S HA 0.831 5.301 4.470 -0.000 0.000 0.301 303 S C -0.466 173.978 174.600 -0.260 0.000 1.091 303 S CA -0.629 57.316 58.200 -0.426 0.000 1.032 303 S CB 1.915 64.678 63.200 -0.729 0.000 1.064 303 S HN 0.712 nan 8.310 nan 0.000 0.508 304 A N 1.845 124.553 122.820 -0.186 0.000 2.414 304 A HA 0.803 5.123 4.320 -0.000 0.000 0.306 304 A C -1.296 176.143 177.584 -0.243 0.000 1.054 304 A CA -0.581 51.297 52.037 -0.265 0.000 0.724 304 A CB 1.173 19.948 19.000 -0.374 0.000 1.267 304 A HN 0.589 nan 8.150 nan 0.000 0.418 305 V N 1.462 121.229 119.914 -0.246 0.000 2.540 305 V HA 0.625 4.745 4.120 -0.000 0.000 0.302 305 V C 0.262 176.237 176.094 -0.198 0.000 1.035 305 V CA -0.490 61.623 62.300 -0.311 0.000 0.873 305 V CB 1.877 33.440 31.823 -0.434 0.000 0.992 305 V HN 0.968 nan 8.190 nan 0.000 0.428 306 S N 4.215 119.821 115.700 -0.157 0.000 2.422 306 S HA 0.350 4.820 4.470 -0.000 0.000 0.308 306 S C 0.642 175.227 174.600 -0.026 0.000 1.097 306 S CA -0.560 57.593 58.200 -0.079 0.000 1.099 306 S CB 1.033 64.198 63.200 -0.058 0.000 0.976 306 S HN 0.675 nan 8.310 nan 0.000 0.471 307 L N 6.030 127.255 121.223 0.003 0.000 1.994 307 L HA 0.020 4.360 4.340 -0.000 0.000 0.208 307 L C 1.998 178.885 176.870 0.028 0.000 1.071 307 L CA 2.016 56.870 54.840 0.024 0.000 0.745 307 L CB -0.582 41.504 42.059 0.046 0.000 0.892 307 L HN 0.708 nan 8.230 nan 0.000 0.431 308 M N -0.512 119.105 119.600 0.027 0.000 2.460 308 M HA 0.018 4.498 4.480 -0.000 0.000 0.263 308 M C 2.286 178.601 176.300 0.026 0.000 1.071 308 M CA 1.186 56.503 55.300 0.028 0.000 1.096 308 M CB -1.857 30.759 32.600 0.027 0.000 1.408 308 M HN 0.438 nan 8.290 nan 0.000 0.463 309 A N 0.038 122.872 122.820 0.023 0.000 2.070 309 A HA -0.087 4.233 4.320 -0.000 0.000 0.220 309 A C 1.249 178.855 177.584 0.036 0.000 1.159 309 A CA 1.067 53.120 52.037 0.027 0.000 0.656 309 A CB -0.231 18.784 19.000 0.024 0.000 0.800 309 A HN 0.391 nan 8.150 nan 0.000 0.453 310 E N -0.141 120.083 120.200 0.041 0.000 2.292 310 E HA 0.139 4.489 4.350 -0.000 0.000 0.258 310 E C -0.615 176.001 176.600 0.026 0.000 1.115 310 E CA -0.842 55.582 56.400 0.040 0.000 0.929 310 E CB 0.214 29.944 29.700 0.050 0.000 1.161 310 E HN 0.271 nan 8.360 nan 0.000 0.453 311 N N 1.474 120.185 118.700 0.018 0.000 2.402 311 N HA -0.032 4.708 4.740 -0.000 0.000 0.259 311 N C 0.242 175.758 175.510 0.011 0.000 1.167 311 N CA -0.052 53.007 53.050 0.014 0.000 0.949 311 N CB 0.113 38.605 38.487 0.009 0.000 1.212 311 N HN 0.215 nan 8.380 nan 0.000 0.493 312 L N 2.830 124.064 121.223 0.019 0.000 2.549 312 L HA 0.041 4.381 4.340 -0.000 0.000 0.229 312 L C 0.502 177.386 176.870 0.024 0.000 1.158 312 L CA 0.897 55.750 54.840 0.022 0.000 0.842 312 L CB -1.151 40.933 42.059 0.042 0.000 0.952 312 L HN 0.568 nan 8.230 nan 0.000 0.452 313 N N -1.676 117.036 118.700 0.021 0.000 2.389 313 N HA 0.093 4.833 4.740 -0.000 0.000 0.260 313 N C 0.016 175.537 175.510 0.018 0.000 1.191 313 N CA -0.064 53.000 53.050 0.022 0.000 0.885 313 N CB 0.407 38.906 38.487 0.021 0.000 1.162 313 N HN -0.028 nan 8.380 nan 0.000 0.512 314 S N 0.921 116.629 115.700 0.013 0.000 2.562 314 S HA -0.025 4.445 4.470 -0.000 0.000 0.281 314 S C 1.318 175.939 174.600 0.036 0.000 1.333 314 S CA -0.419 57.787 58.200 0.011 0.000 1.052 314 S CB 0.955 64.149 63.200 -0.010 0.000 0.884 314 S HN 0.326 nan 8.310 nan 0.000 0.506 315 Q N 1.980 121.798 119.800 0.030 0.000 2.045 315 Q HA -0.096 4.244 4.340 -0.000 0.000 0.206 315 Q C -0.039 176.026 176.000 0.109 0.000 0.991 315 Q CA 1.503 57.332 55.803 0.044 0.000 0.851 315 Q CB -0.132 28.616 28.738 0.017 0.000 0.911 315 Q HN 0.545 nan 8.270 nan 0.000 0.418 316 D N -0.623 119.821 120.400 0.073 0.000 2.340 316 D HA 0.291 4.931 4.640 -0.000 0.000 0.243 316 D C -0.477 175.797 176.300 -0.044 0.000 0.988 316 D CA -0.773 53.278 54.000 0.085 0.000 0.959 316 D CB 1.211 42.021 40.800 0.017 0.000 1.226 316 D HN -0.072 nan 8.370 nan 0.000 0.509 317 L N 0.991 122.124 121.223 -0.151 0.000 2.514 317 L HA 0.131 4.471 4.340 -0.000 0.000 0.280 317 L C 0.143 176.877 176.870 -0.226 0.000 1.223 317 L CA 0.480 55.127 54.840 -0.321 0.000 0.864 317 L CB -0.148 41.699 42.059 -0.354 0.000 1.118 317 L HN 0.244 nan 8.230 nan 0.000 0.494 318 I N 2.513 122.939 120.570 -0.240 0.000 2.354 318 I HA 0.448 4.618 4.170 -0.000 0.000 0.292 318 I C 0.292 176.202 176.117 -0.344 0.000 0.989 318 I CA -0.358 60.779 61.300 -0.271 0.000 1.188 318 I CB 1.602 39.483 38.000 -0.198 0.000 1.342 318 I HN 0.684 nan 8.210 nan 0.000 0.457 319 T N 1.829 116.081 114.554 -0.502 0.000 2.916 319 T HA 0.757 5.107 4.350 -0.000 0.000 0.292 319 T C -0.832 173.397 174.700 -0.785 0.000 1.064 319 T CA -0.738 61.100 62.100 -0.437 0.000 1.011 319 T CB 1.722 70.445 68.868 -0.242 0.000 1.152 319 T HN 0.173 nan 8.240 nan 0.000 0.510 320 F N -0.070 119.855 119.950 -0.041 0.000 2.547 320 F HA 0.655 5.182 4.527 -0.000 0.000 0.316 320 F C 0.160 175.993 175.800 0.055 0.000 1.121 320 F CA -1.068 56.952 58.000 0.033 0.000 0.911 320 F CB 1.973 41.029 39.000 0.092 0.000 1.179 320 F HN 0.505 nan 8.300 nan 0.000 0.443 321 E N 1.477 121.811 120.200 0.224 0.000 2.349 321 E HA 0.232 4.582 4.350 -0.000 0.000 0.265 321 E C -1.101 175.743 176.600 0.407 0.000 1.064 321 E CA -0.377 56.136 56.400 0.189 0.000 0.886 321 E CB 0.562 30.329 29.700 0.112 0.000 1.036 321 E HN 0.304 nan 8.360 nan 0.000 0.413 322 W N 1.623 122.998 121.300 0.125 0.000 2.181 322 W HA 0.128 4.788 4.660 -0.000 0.000 0.335 322 W C 0.277 176.907 176.519 0.184 0.000 1.310 322 W CA -0.181 57.286 57.345 0.204 0.000 1.226 322 W CB 0.146 29.702 29.460 0.161 0.000 1.155 322 W HN 0.301 nan 8.180 nan 0.000 0.565 323 D N 2.705 123.347 120.400 0.404 0.000 2.460 323 D HA 0.199 4.839 4.640 -0.000 0.000 0.232 323 D C 0.017 176.446 176.300 0.214 0.000 1.079 323 D CA -0.466 53.684 54.000 0.249 0.000 0.864 323 D CB 0.379 41.283 40.800 0.173 0.000 1.048 323 D HN 0.298 nan 8.370 nan 0.000 0.523 324 R N 2.984 123.621 120.500 0.228 0.000 4.031 324 R HA 0.178 4.518 4.340 -0.000 0.000 0.269 324 R C 0.317 176.700 176.300 0.138 0.000 1.668 324 R CA -0.078 56.147 56.100 0.208 0.000 1.432 324 R CB 0.396 30.853 30.300 0.262 0.000 1.374 324 R HN 0.076 nan 8.270 nan 0.000 0.681 325 K N 1.059 121.521 120.400 0.103 0.000 2.345 325 K HA 0.130 4.450 4.320 -0.000 0.000 0.255 325 K C -0.875 175.750 176.600 0.041 0.000 0.934 325 K CA -0.898 55.431 56.287 0.070 0.000 0.801 325 K CB 1.881 34.421 32.500 0.067 0.000 1.137 325 K HN -0.115 nan 8.250 nan 0.000 0.424 326 Q N 2.503 122.319 119.800 0.025 0.000 2.263 326 Q HA -0.036 4.304 4.340 -0.000 0.000 0.270 326 Q C -0.706 175.295 176.000 0.000 0.000 1.104 326 Q CA 0.495 56.299 55.803 0.002 0.000 0.909 326 Q CB 0.458 29.190 28.738 -0.009 0.000 1.214 326 Q HN 0.305 nan 8.270 nan 0.000 0.400 327 D N 4.986 125.381 120.400 -0.009 0.000 2.619 327 D HA 0.129 4.769 4.640 -0.000 0.000 0.224 327 D C -0.662 175.631 176.300 -0.011 0.000 1.133 327 D CA -0.195 53.801 54.000 -0.007 0.000 1.017 327 D CB -0.397 40.395 40.800 -0.014 0.000 1.077 327 D HN 0.565 nan 8.370 nan 0.000 0.503 328 I N 1.866 122.432 120.570 -0.006 0.000 2.529 328 I HA 0.051 4.221 4.170 -0.000 0.000 0.284 328 I C 1.105 177.220 176.117 -0.005 0.000 1.082 328 I CA -0.105 61.191 61.300 -0.008 0.000 1.406 328 I CB 0.824 38.821 38.000 -0.006 0.000 1.405 328 I HN -0.079 nan 8.210 nan 0.000 0.548 329 K N 6.674 127.070 120.400 -0.006 0.000 2.262 329 K HA 0.244 4.564 4.320 -0.000 0.000 0.282 329 K C -0.618 175.980 176.600 -0.003 0.000 1.066 329 K CA -0.515 55.770 56.287 -0.004 0.000 0.901 329 K CB 0.629 33.126 32.500 -0.006 0.000 1.089 329 K HN 0.547 nan 8.250 nan 0.000 0.476 330 Q N 4.022 123.822 119.800 -0.001 0.000 2.323 330 Q HA 0.074 4.414 4.340 -0.000 0.000 0.257 330 Q C 0.585 176.585 176.000 -0.000 0.000 1.022 330 Q CA -0.414 55.389 55.803 -0.000 0.000 0.919 330 Q CB 0.881 29.620 28.738 0.002 0.000 1.220 330 Q HN 0.506 nan 8.270 nan 0.000 0.427 331 L N 3.106 124.328 121.223 -0.001 0.000 2.418 331 L HA -0.072 4.267 4.340 -0.000 0.000 0.218 331 L C 1.128 177.998 176.870 -0.000 0.000 1.125 331 L CA 1.264 56.103 54.840 -0.001 0.000 0.835 331 L CB -0.232 41.826 42.059 -0.002 0.000 0.953 331 L HN 0.713 nan 8.230 nan 0.000 0.454 332 N N -3.424 115.276 118.700 -0.000 0.000 1.983 332 N HA 0.115 4.855 4.740 -0.000 0.000 0.234 332 N C 0.088 175.599 175.510 0.001 0.000 1.339 332 N CA -0.061 52.990 53.050 0.000 0.000 0.826 332 N CB 1.288 39.775 38.487 0.000 0.000 1.156 332 N HN 0.145 nan 8.380 nan 0.000 0.468 333 Q N 0.000 119.801 119.800 0.001 0.000 2.315 333 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 333 Q CA 0.000 55.804 55.803 0.002 0.000 1.022 333 Q CB 0.000 28.739 28.738 0.002 0.000 1.108 333 Q HN 0.000 nan 8.270 nan 0.000 0.481