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 2j9o_1_A DATA FIRST_RESID 11 DATA SEQUENCE LPPERPLTNL QQQIQQLVSR QPNLTAGLYF FNLDSGASLN VGGDQVFPAA DATA SEQUENCE STIKFPILVA FFKAVDEGRV TLQERLTMRP DLIAPEAGTL QYQKPNSQYA DATA SEQUENCE ALEVAELMIT ISDNTATNMI IDRLGGAAEL NQQFQEWGLE NTVINNPEPD DATA SEQUENCE MKGTNTTSPR DLATLMLKIG QGEILSPRSR DRLLDIMRRT VTNTLLPAGL DATA SEQUENCE GKGATIAHKT GDIGIVVGDA GMVDMPNGQR YVAAMMVKRP YNDPRGSELI DATA SEQUENCE RQVSRMVYQA FEKL 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 11 L HA 0.000 nan 4.340 nan 0.000 0.249 11 L C 0.000 176.943 176.870 0.122 0.000 1.165 11 L CA 0.000 54.911 54.840 0.118 0.000 0.813 11 L CB 0.000 42.160 42.059 0.168 0.000 0.961 12 P HA 0.432 nan 4.420 nan 0.000 0.276 12 P C -2.756 174.657 177.300 0.190 0.000 1.252 12 P CA -1.157 62.016 63.100 0.121 0.000 0.802 12 P CB -0.241 31.498 31.700 0.066 0.000 1.035 13 P HA 0.176 nan 4.420 nan 0.000 0.272 13 P C -0.152 177.289 177.300 0.236 0.000 1.223 13 P CA -0.140 63.049 63.100 0.149 0.000 0.784 13 P CB 0.399 32.154 31.700 0.092 0.000 0.923 14 E N 1.744 122.102 120.200 0.264 0.000 2.417 14 E HA -0.011 4.338 4.350 -0.002 0.000 0.261 14 E C -0.017 176.707 176.600 0.206 0.000 1.000 14 E CA 0.130 56.738 56.400 0.347 0.000 0.919 14 E CB 0.264 30.110 29.700 0.242 0.000 0.955 14 E HN 0.211 nan 8.360 nan 0.000 0.455 15 R N 5.751 126.358 120.500 0.178 0.000 2.472 15 R HA 0.284 4.623 4.340 -0.002 0.000 0.294 15 R C -2.610 173.743 176.300 0.089 0.000 1.243 15 R CA -2.095 54.066 56.100 0.100 0.000 1.023 15 R CB 1.007 31.341 30.300 0.056 0.000 1.157 15 R HN 0.312 nan 8.270 nan 0.000 0.530 16 P HA -0.112 nan 4.420 nan 0.000 0.261 16 P C -0.586 176.740 177.300 0.043 0.000 1.173 16 P CA 0.447 63.592 63.100 0.076 0.000 0.760 16 P CB 0.503 32.247 31.700 0.073 0.000 0.783 17 L N 3.876 125.115 121.223 0.028 0.000 2.356 17 L HA 0.070 4.409 4.340 -0.002 0.000 0.282 17 L C 1.501 178.364 176.870 -0.012 0.000 1.132 17 L CA -0.008 54.832 54.840 -0.000 0.000 0.923 17 L CB -0.177 41.870 42.059 -0.020 0.000 1.278 17 L HN 0.461 nan 8.230 nan 0.000 0.436 18 T N 0.431 114.983 114.554 -0.003 0.000 2.708 18 T HA -0.157 4.192 4.350 -0.002 0.000 0.266 18 T C 1.754 176.444 174.700 -0.017 0.000 1.037 18 T CA 1.279 63.378 62.100 -0.002 0.000 1.146 18 T CB -0.034 68.836 68.868 0.004 0.000 0.865 18 T HN 0.528 nan 8.240 nan 0.000 0.435 19 N N 1.251 119.936 118.700 -0.025 0.000 2.018 19 N HA -0.087 4.652 4.740 -0.002 0.000 0.196 19 N C 1.856 177.333 175.510 -0.054 0.000 1.043 19 N CA 1.092 54.121 53.050 -0.036 0.000 0.856 19 N CB -0.646 37.818 38.487 -0.039 0.000 1.042 19 N HN 0.196 nan 8.380 nan 0.000 0.423 20 L N 1.941 123.117 121.223 -0.077 0.000 2.093 20 L HA -0.108 4.231 4.340 -0.002 0.000 0.208 20 L C 2.321 179.124 176.870 -0.111 0.000 1.085 20 L CA 1.519 56.288 54.840 -0.119 0.000 0.755 20 L CB -0.700 41.251 42.059 -0.180 0.000 0.904 20 L HN 0.179 nan 8.230 nan 0.000 0.435 21 Q N -0.941 118.812 119.800 -0.078 0.000 2.061 21 Q HA -0.296 4.043 4.340 -0.002 0.000 0.204 21 Q C 2.327 178.309 176.000 -0.031 0.000 0.984 21 Q CA 2.209 57.984 55.803 -0.047 0.000 0.846 21 Q CB -0.179 28.553 28.738 -0.008 0.000 0.902 21 Q HN 0.644 nan 8.270 nan 0.000 0.421 22 Q N 0.161 119.945 119.800 -0.026 0.000 2.061 22 Q HA -0.250 4.089 4.340 -0.002 0.000 0.204 22 Q C 2.031 178.015 176.000 -0.026 0.000 0.984 22 Q CA 1.642 57.435 55.803 -0.018 0.000 0.846 22 Q CB 0.048 28.777 28.738 -0.015 0.000 0.902 22 Q HN 0.450 nan 8.270 nan 0.000 0.421 23 Q N -0.187 119.587 119.800 -0.044 0.000 2.181 23 Q HA -0.161 4.178 4.340 -0.002 0.000 0.205 23 Q C 2.033 178.003 176.000 -0.052 0.000 0.980 23 Q CA 1.251 57.024 55.803 -0.050 0.000 0.862 23 Q CB -0.029 28.668 28.738 -0.069 0.000 0.905 23 Q HN 0.471 nan 8.270 nan 0.000 0.429 24 I N 0.030 120.562 120.570 -0.062 0.000 2.286 24 I HA -0.235 3.934 4.170 -0.002 0.000 0.245 24 I C 2.434 178.540 176.117 -0.019 0.000 1.104 24 I CA 0.784 62.049 61.300 -0.057 0.000 1.397 24 I CB -0.108 37.842 38.000 -0.084 0.000 1.072 24 I HN 0.181 nan 8.210 nan 0.000 0.417 25 Q N 1.167 120.962 119.800 -0.007 0.000 2.181 25 Q HA -0.239 4.100 4.340 -0.002 0.000 0.205 25 Q C 2.026 178.032 176.000 0.010 0.000 0.980 25 Q CA 1.762 57.573 55.803 0.013 0.000 0.862 25 Q CB -0.134 28.615 28.738 0.020 0.000 0.905 25 Q HN 0.508 nan 8.270 nan 0.000 0.429 26 Q N -0.835 118.964 119.800 -0.002 0.000 2.083 26 Q HA -0.084 4.255 4.340 -0.002 0.000 0.198 26 Q C 1.990 177.989 176.000 -0.002 0.000 0.969 26 Q CA 1.165 56.966 55.803 -0.002 0.000 0.838 26 Q CB -0.168 28.564 28.738 -0.010 0.000 0.900 26 Q HN 0.365 nan 8.270 nan 0.000 0.436 27 L N 0.334 121.551 121.223 -0.009 0.000 2.046 27 L HA -0.164 4.175 4.340 -0.002 0.000 0.208 27 L C 2.089 178.962 176.870 0.004 0.000 1.077 27 L CA 1.393 56.228 54.840 -0.008 0.000 0.747 27 L CB -0.406 41.641 42.059 -0.019 0.000 0.896 27 L HN -0.011 nan 8.230 nan 0.000 0.432 28 V N -0.251 119.670 119.914 0.012 0.000 2.237 28 V HA -0.282 3.837 4.120 -0.002 0.000 0.245 28 V C 2.670 178.782 176.094 0.030 0.000 1.046 28 V CA 1.994 64.310 62.300 0.027 0.000 1.007 28 V CB -0.960 30.887 31.823 0.041 0.000 0.638 28 V HN 0.760 nan 8.190 nan 0.000 0.445 29 S N 1.560 117.276 115.700 0.027 0.000 2.507 29 S HA -0.177 4.292 4.470 -0.002 0.000 0.235 29 S C 1.747 176.359 174.600 0.021 0.000 0.988 29 S CA 1.037 59.253 58.200 0.027 0.000 0.944 29 S CB -0.529 62.685 63.200 0.024 0.000 0.762 29 S HN 0.795 nan 8.310 nan 0.000 0.526 30 R N 0.659 121.168 120.500 0.016 0.000 2.356 30 R HA 0.203 4.542 4.340 -0.002 0.000 0.234 30 R C -0.352 175.956 176.300 0.014 0.000 0.929 30 R CA -0.237 55.870 56.100 0.012 0.000 1.084 30 R CB -0.061 30.243 30.300 0.007 0.000 1.105 30 R HN 0.322 nan 8.270 nan 0.000 0.515 31 Q N 1.576 121.387 119.800 0.019 0.000 2.400 31 Q HA 0.233 4.571 4.340 -0.002 0.000 0.255 31 Q C -2.093 173.921 176.000 0.024 0.000 1.008 31 Q CA -2.063 53.752 55.803 0.020 0.000 0.841 31 Q CB 1.944 30.696 28.738 0.023 0.000 1.220 31 Q HN 0.016 nan 8.270 nan 0.000 0.474 32 P HA -0.134 nan 4.420 nan 0.000 0.210 32 P C 0.387 177.704 177.300 0.028 0.000 1.189 32 P CA 1.205 64.318 63.100 0.023 0.000 0.920 32 P CB 0.331 32.043 31.700 0.019 0.000 0.782 33 N N -0.196 118.521 118.700 0.029 0.000 2.389 33 N HA 0.139 4.878 4.740 -0.002 0.000 0.237 33 N C -0.196 175.339 175.510 0.043 0.000 1.148 33 N CA 0.311 53.382 53.050 0.035 0.000 0.854 33 N CB -0.079 38.428 38.487 0.033 0.000 1.115 33 N HN 0.246 nan 8.380 nan 0.000 0.492 34 L N 0.103 121.354 121.223 0.046 0.000 2.362 34 L HA 0.456 4.795 4.340 -0.002 0.000 0.271 34 L C -0.146 176.771 176.870 0.078 0.000 1.002 34 L CA -0.557 54.319 54.840 0.060 0.000 0.818 34 L CB 2.137 44.227 42.059 0.050 0.000 1.298 34 L HN -0.176 nan 8.230 nan 0.000 0.420 35 T N 1.880 116.502 114.554 0.115 0.000 2.864 35 T HA 0.630 4.979 4.350 -0.002 0.000 0.310 35 T C -0.197 174.659 174.700 0.260 0.000 1.040 35 T CA -0.461 61.734 62.100 0.157 0.000 0.977 35 T CB 1.526 70.475 68.868 0.135 0.000 0.976 35 T HN 0.648 nan 8.240 nan 0.000 0.459 36 A N 2.511 125.458 122.820 0.213 0.000 2.325 36 A HA 0.968 5.287 4.320 -0.002 0.000 0.333 36 A C 0.334 178.072 177.584 0.258 0.000 1.155 36 A CA -0.768 51.372 52.037 0.172 0.000 0.814 36 A CB 1.178 20.231 19.000 0.087 0.000 1.206 36 A HN 0.949 nan 8.150 nan 0.000 0.482 37 G N -0.068 108.763 108.800 0.052 0.000 2.638 37 G HA2 0.723 4.682 3.960 -0.002 0.000 0.302 37 G HA3 0.723 4.682 3.960 -0.002 0.000 0.302 37 G C -1.216 173.667 174.900 -0.028 0.000 1.365 37 G CA -0.362 44.803 45.100 0.107 0.000 0.987 37 G HN 1.693 nan 8.290 nan 0.000 0.495 38 L N -0.620 120.672 121.223 0.114 0.000 2.582 38 L HA 0.882 5.221 4.340 -0.002 0.000 0.257 38 L C -1.766 175.276 176.870 0.288 0.000 0.974 38 L CA -1.351 53.585 54.840 0.160 0.000 0.851 38 L CB 2.096 44.304 42.059 0.248 0.000 1.424 38 L HN 0.576 nan 8.230 nan 0.000 0.412 39 Y N 1.743 122.105 120.300 0.102 0.000 2.401 39 Y HA 0.796 5.345 4.550 -0.002 0.000 0.330 39 Y C -2.123 173.831 175.900 0.090 0.000 1.071 39 Y CA -0.932 57.264 58.100 0.161 0.000 1.049 39 Y CB 1.709 40.226 38.460 0.094 0.000 1.239 39 Y HN 0.593 nan 8.280 nan 0.000 0.437 40 F N 6.692 126.340 119.950 -0.503 0.000 2.551 40 F HA 0.629 5.155 4.527 -0.001 0.000 0.316 40 F C -1.262 174.312 175.800 -0.377 0.000 1.089 40 F CA -1.216 56.636 58.000 -0.248 0.000 0.915 40 F CB 1.984 40.941 39.000 -0.072 0.000 1.186 40 F HN 0.388 nan 8.300 nan 0.000 0.456 41 F N 3.289 123.241 119.950 0.003 0.000 2.573 41 F HA 0.381 4.907 4.527 -0.002 0.000 0.316 41 F C -1.016 174.852 175.800 0.114 0.000 1.148 41 F CA -0.724 57.291 58.000 0.026 0.000 0.940 41 F CB 1.151 40.210 39.000 0.098 0.000 1.214 41 F HN 0.423 nan 8.300 nan 0.000 0.448 42 N N 6.021 124.237 118.700 -0.807 0.000 2.408 42 N HA 0.153 4.892 4.740 -0.002 0.000 0.257 42 N C 0.521 175.411 175.510 -1.033 0.000 1.064 42 N CA -0.076 52.464 53.050 -0.850 0.000 0.952 42 N CB 1.302 39.128 38.487 -1.102 0.000 1.093 42 N HN 0.802 nan 8.380 nan 0.000 0.490 43 L N 3.125 124.056 121.223 -0.488 0.000 2.201 43 L HA -0.051 4.288 4.340 -0.002 0.000 0.212 43 L C 1.739 178.500 176.870 -0.182 0.000 1.105 43 L CA 1.131 55.846 54.840 -0.208 0.000 0.775 43 L CB -0.197 41.877 42.059 0.024 0.000 0.913 43 L HN 0.513 nan 8.230 nan 0.000 0.440 44 D N -1.407 118.848 120.400 -0.241 0.000 2.202 44 D HA -0.048 4.591 4.640 -0.002 0.000 0.214 44 D C 2.321 178.507 176.300 -0.189 0.000 0.967 44 D CA 1.550 55.446 54.000 -0.174 0.000 0.871 44 D CB 0.103 40.802 40.800 -0.169 0.000 1.020 44 D HN 0.331 nan 8.370 nan 0.000 0.474 45 S N -1.141 114.386 115.700 -0.288 0.000 2.478 45 S HA 0.231 4.700 4.470 -0.002 0.000 0.222 45 S C 1.837 176.309 174.600 -0.212 0.000 1.008 45 S CA 0.959 59.018 58.200 -0.235 0.000 0.928 45 S CB 0.621 63.659 63.200 -0.270 0.000 0.781 45 S HN 0.298 nan 8.310 nan 0.000 0.518 46 G N 1.322 109.909 108.800 -0.355 0.000 2.179 46 G HA2 -0.171 3.788 3.960 -0.002 0.000 0.260 46 G HA3 -0.171 3.788 3.960 -0.002 0.000 0.260 46 G C 0.317 175.091 174.900 -0.210 0.000 0.977 46 G CA 0.058 45.001 45.100 -0.261 0.000 0.641 46 G HN 1.387 nan 8.290 nan 0.000 0.533 47 A N 0.260 122.913 122.820 -0.279 0.000 2.546 47 A HA 0.607 4.926 4.320 -0.002 0.000 0.243 47 A C 0.872 178.432 177.584 -0.040 0.000 1.063 47 A CA 1.336 53.311 52.037 -0.103 0.000 0.757 47 A CB 0.174 19.138 19.000 -0.059 0.000 0.991 47 A HN 2.054 nan 8.150 nan 0.000 0.503 48 S N 1.911 117.668 115.700 0.095 0.000 2.599 48 S HA 0.833 5.302 4.470 -0.002 0.000 0.287 48 S C -0.868 173.762 174.600 0.051 0.000 1.105 48 S CA -0.805 57.470 58.200 0.125 0.000 0.899 48 S CB 1.386 64.759 63.200 0.290 0.000 1.100 48 S HN 0.648 nan 8.310 nan 0.000 0.482 49 L N 2.020 123.225 121.223 -0.030 0.000 2.438 49 L HA 0.582 4.921 4.340 -0.002 0.000 0.270 49 L C -1.094 175.823 176.870 0.079 0.000 0.972 49 L CA -0.589 54.254 54.840 0.005 0.000 0.831 49 L CB 2.089 44.108 42.059 -0.068 0.000 1.273 49 L HN 0.764 nan 8.230 nan 0.000 0.405 50 N N 2.965 121.768 118.700 0.172 0.000 2.577 50 N HA 0.358 5.097 4.740 -0.002 0.000 0.275 50 N C -1.673 173.953 175.510 0.194 0.000 1.091 50 N CA -0.181 53.044 53.050 0.291 0.000 0.843 50 N CB 2.100 40.806 38.487 0.365 0.000 1.295 50 N HN 0.233 nan 8.380 nan 0.000 0.530 51 V N 2.227 122.255 119.914 0.189 0.000 2.289 51 V HA 0.470 4.589 4.120 -0.002 0.000 0.272 51 V C 1.163 177.357 176.094 0.166 0.000 1.026 51 V CA -0.170 62.217 62.300 0.144 0.000 0.807 51 V CB 0.810 32.697 31.823 0.107 0.000 1.044 51 V HN 0.830 nan 8.190 nan 0.000 0.443 52 G N 3.599 112.499 108.800 0.166 0.000 2.179 52 G HA2 -0.259 3.700 3.960 -0.002 0.000 0.257 52 G HA3 -0.259 3.700 3.960 -0.002 0.000 0.257 52 G C 1.074 176.124 174.900 0.249 0.000 1.010 52 G CA 0.628 45.849 45.100 0.202 0.000 0.736 52 G HN 1.096 nan 8.290 nan 0.000 0.513 53 G N -0.295 108.638 108.800 0.222 0.000 2.448 53 G HA2 -0.055 3.904 3.960 -0.002 0.000 0.219 53 G HA3 -0.055 3.904 3.960 -0.002 0.000 0.219 53 G C 1.125 176.121 174.900 0.160 0.000 1.127 53 G CA 1.354 46.586 45.100 0.220 0.000 0.766 53 G HN 0.532 nan 8.290 nan 0.000 0.552 54 D N 0.065 120.545 120.400 0.132 0.000 2.350 54 D HA 0.043 4.682 4.640 -0.002 0.000 0.213 54 D C 0.918 177.282 176.300 0.106 0.000 1.031 54 D CA 0.142 54.192 54.000 0.083 0.000 0.861 54 D CB 0.321 41.148 40.800 0.044 0.000 0.926 54 D HN 0.405 nan 8.370 nan 0.000 0.520 55 Q N 0.760 120.660 119.800 0.167 0.000 2.373 55 Q HA 0.230 4.569 4.340 -0.002 0.000 0.255 55 Q C -0.131 175.933 176.000 0.108 0.000 0.980 55 Q CA -0.215 55.638 55.803 0.083 0.000 0.882 55 Q CB 1.995 30.749 28.738 0.026 0.000 1.249 55 Q HN -0.112 nan 8.270 nan 0.000 0.438 56 V N 3.372 123.255 119.914 -0.052 0.000 2.530 56 V HA 0.241 4.360 4.120 -0.002 0.000 0.282 56 V C -0.415 175.561 176.094 -0.197 0.000 1.048 56 V CA 0.199 62.493 62.300 -0.011 0.000 0.997 56 V CB -0.169 31.641 31.823 -0.022 0.000 0.987 56 V HN 0.495 nan 8.190 nan 0.000 0.477 57 F N 4.128 124.092 119.950 0.023 0.000 2.593 57 F HA 0.569 5.095 4.527 -0.002 0.000 0.320 57 F C -2.348 173.467 175.800 0.024 0.000 1.060 57 F CA -2.810 55.205 58.000 0.026 0.000 0.940 57 F CB 1.783 40.801 39.000 0.029 0.000 1.268 57 F HN 0.282 nan 8.300 nan 0.000 0.475 58 P HA 0.081 nan 4.420 nan 0.000 0.264 58 P C -0.196 177.193 177.300 0.149 0.000 1.193 58 P CA 0.373 63.556 63.100 0.138 0.000 0.763 58 P CB 0.825 32.593 31.700 0.114 0.000 0.810 59 A N 4.377 127.260 122.820 0.104 0.000 2.014 59 A HA 0.259 4.578 4.320 -0.002 0.000 0.218 59 A C 1.266 178.885 177.584 0.060 0.000 1.163 59 A CA 1.414 53.498 52.037 0.079 0.000 0.652 59 A CB -1.193 17.841 19.000 0.056 0.000 0.808 59 A HN 0.696 nan 8.150 nan 0.000 0.449 60 A N -1.359 121.497 122.820 0.060 0.000 5.684 60 A HA -0.263 4.056 4.320 -0.002 0.000 0.306 60 A C 1.495 179.102 177.584 0.039 0.000 1.885 60 A CA 1.440 53.505 52.037 0.046 0.000 0.721 60 A CB -1.836 17.187 19.000 0.038 0.000 1.295 60 A HN 0.958 nan 8.150 nan 0.000 0.386 61 S N 0.315 116.033 115.700 0.030 0.000 2.603 61 S HA 0.050 4.519 4.470 -0.002 0.000 0.229 61 S C 1.877 176.499 174.600 0.038 0.000 0.972 61 S CA 1.640 59.856 58.200 0.028 0.000 0.935 61 S CB -0.742 62.467 63.200 0.015 0.000 0.769 61 S HN 1.526 nan 8.310 nan 0.000 0.536 62 T N 0.242 114.821 114.554 0.042 0.000 2.881 62 T HA 0.020 4.369 4.350 -0.002 0.000 0.270 62 T C 1.555 176.302 174.700 0.078 0.000 1.068 62 T CA 0.639 62.777 62.100 0.063 0.000 1.131 62 T CB -0.515 68.385 68.868 0.053 0.000 0.871 62 T HN 0.427 nan 8.240 nan 0.000 0.479 63 I N 0.539 121.133 120.570 0.040 0.000 2.916 63 I HA -0.058 4.111 4.170 -0.002 0.000 0.267 63 I C 2.232 178.364 176.117 0.026 0.000 1.263 63 I CA 0.932 62.229 61.300 -0.004 0.000 1.471 63 I CB -0.102 37.905 38.000 0.012 0.000 1.089 63 I HN 0.219 nan 8.210 nan 0.000 0.468 64 K N -0.052 120.389 120.400 0.069 0.000 2.211 64 K HA -0.201 4.118 4.320 -0.002 0.000 0.203 64 K C 1.890 178.577 176.600 0.145 0.000 1.050 64 K CA 1.238 57.576 56.287 0.086 0.000 0.945 64 K CB -0.243 32.290 32.500 0.056 0.000 0.732 64 K HN 0.282 nan 8.250 nan 0.000 0.451 65 F N 2.844 122.793 119.950 -0.001 0.000 2.051 65 F HA -0.087 4.439 4.527 -0.002 0.000 0.296 65 F C -1.285 174.541 175.800 0.043 0.000 1.122 65 F CA 0.558 58.563 58.000 0.009 0.000 1.201 65 F CB -1.469 37.520 39.000 -0.018 0.000 0.978 65 F HN -0.084 nan 8.300 nan 0.000 0.472 66 P HA -0.213 nan 4.420 nan 0.000 0.217 66 P C 2.192 179.576 177.300 0.140 0.000 1.151 66 P CA 2.282 65.159 63.100 -0.371 0.000 0.849 66 P CB -0.236 30.982 31.700 -0.804 0.000 0.787 67 I N -1.761 118.914 120.570 0.176 0.000 2.226 67 I HA -0.218 3.951 4.170 -0.002 0.000 0.245 67 I C 2.271 178.547 176.117 0.266 0.000 1.100 67 I CA 0.948 62.431 61.300 0.306 0.000 1.374 67 I CB -0.626 37.501 38.000 0.212 0.000 1.057 67 I HN -0.079 nan 8.210 nan 0.000 0.413 68 L N 0.464 121.813 121.223 0.211 0.000 2.046 68 L HA -0.169 4.170 4.340 -0.002 0.000 0.208 68 L C 2.414 179.503 176.870 0.365 0.000 1.077 68 L CA 1.701 56.690 54.840 0.247 0.000 0.747 68 L CB -0.379 41.848 42.059 0.281 0.000 0.896 68 L HN -0.021 nan 8.230 nan 0.000 0.432 69 V N -0.097 119.986 119.914 0.282 0.000 2.332 69 V HA -0.318 3.801 4.120 -0.002 0.000 0.248 69 V C 2.760 179.076 176.094 0.370 0.000 1.055 69 V CA 1.706 64.130 62.300 0.207 0.000 1.038 69 V CB -1.406 30.284 31.823 -0.222 0.000 0.651 69 V HN 0.605 nan 8.190 nan 0.000 0.450 70 A N -0.640 122.512 122.820 0.554 0.000 1.972 70 A HA -0.212 4.107 4.320 -0.002 0.000 0.219 70 A C 2.084 179.836 177.584 0.280 0.000 1.169 70 A CA 1.834 54.171 52.037 0.500 0.000 0.635 70 A CB -0.664 18.570 19.000 0.390 0.000 0.810 70 A HN 0.535 nan 8.150 nan 0.000 0.446 71 F N -0.186 119.820 119.950 0.094 0.000 2.069 71 F HA -0.165 4.360 4.527 -0.002 0.000 0.298 71 F C 1.842 177.584 175.800 -0.097 0.000 1.113 71 F CA 1.875 59.828 58.000 -0.079 0.000 1.214 71 F CB -0.452 38.398 39.000 -0.250 0.000 0.978 71 F HN 0.207 nan 8.300 nan 0.000 0.474 72 F N 0.960 120.961 119.950 0.085 0.000 2.293 72 F HA -0.088 4.439 4.527 -0.001 0.000 0.300 72 F C 2.477 178.243 175.800 -0.057 0.000 1.086 72 F CA 1.506 59.477 58.000 -0.049 0.000 1.375 72 F CB -0.944 38.107 39.000 0.085 0.000 1.045 72 F HN -0.030 nan 8.300 nan 0.000 0.516 73 K N 0.778 121.291 120.400 0.188 0.000 2.032 73 K HA -0.219 4.100 4.320 -0.002 0.000 0.209 73 K C 2.273 178.901 176.600 0.047 0.000 1.048 73 K CA 1.503 57.876 56.287 0.144 0.000 0.927 73 K CB -0.376 32.279 32.500 0.259 0.000 0.712 73 K HN 0.216 nan 8.250 nan 0.000 0.441 74 A N 0.717 123.520 122.820 -0.028 0.000 1.933 74 A HA -0.091 4.228 4.320 -0.002 0.000 0.218 74 A C 2.246 179.742 177.584 -0.147 0.000 1.175 74 A CA 1.541 53.521 52.037 -0.095 0.000 0.628 74 A CB -0.502 18.419 19.000 -0.131 0.000 0.814 74 A HN 0.202 nan 8.150 nan 0.000 0.444 75 V N 0.527 120.297 119.914 -0.240 0.000 2.307 75 V HA -0.232 3.887 4.120 -0.002 0.000 0.245 75 V C 2.175 178.240 176.094 -0.047 0.000 1.045 75 V CA 2.261 64.452 62.300 -0.183 0.000 1.024 75 V CB -0.797 30.903 31.823 -0.205 0.000 0.651 75 V HN 0.482 nan 8.190 nan 0.000 0.449 76 D N 0.130 120.531 120.400 0.002 0.000 2.149 76 D HA -0.176 4.463 4.640 -0.002 0.000 0.198 76 D C 2.069 178.374 176.300 0.008 0.000 0.990 76 D CA 1.323 55.336 54.000 0.021 0.000 0.839 76 D CB -0.175 40.649 40.800 0.040 0.000 0.948 76 D HN 0.572 nan 8.370 nan 0.000 0.460 77 E N -0.682 119.518 120.200 0.000 0.000 2.489 77 E HA 0.203 4.552 4.350 -0.002 0.000 0.193 77 E C 1.153 177.746 176.600 -0.012 0.000 1.057 77 E CA 0.307 56.706 56.400 -0.000 0.000 0.866 77 E CB 0.306 30.010 29.700 0.005 0.000 0.916 77 E HN 0.266 nan 8.360 nan 0.000 0.500 78 G N 1.847 110.634 108.800 -0.022 0.000 2.153 78 G HA2 -0.371 3.588 3.960 -0.002 0.000 0.252 78 G HA3 -0.371 3.588 3.960 -0.002 0.000 0.252 78 G C 0.910 175.792 174.900 -0.030 0.000 0.994 78 G CA 0.669 45.755 45.100 -0.023 0.000 0.698 78 G HN 0.271 nan 8.290 nan 0.000 0.521 79 R N -1.192 119.283 120.500 -0.042 0.000 2.173 79 R HA 0.398 4.737 4.340 -0.002 0.000 0.208 79 R C 0.802 177.071 176.300 -0.052 0.000 1.035 79 R CA 1.098 57.174 56.100 -0.040 0.000 1.004 79 R CB 0.507 30.784 30.300 -0.038 0.000 0.917 79 R HN 0.360 nan 8.270 nan 0.000 0.462 80 V N 0.640 120.500 119.914 -0.090 0.000 2.823 80 V HA 0.300 4.419 4.120 -0.002 0.000 0.312 80 V C -0.048 175.983 176.094 -0.105 0.000 1.072 80 V CA -0.935 61.303 62.300 -0.104 0.000 0.937 80 V CB 2.082 33.784 31.823 -0.201 0.000 1.013 80 V HN 0.261 nan 8.190 nan 0.000 0.430 81 T N 0.878 115.405 114.554 -0.045 0.000 2.945 81 T HA 0.615 4.964 4.350 -0.002 0.000 0.286 81 T C 0.917 175.636 174.700 0.032 0.000 1.025 81 T CA -0.684 61.406 62.100 -0.016 0.000 1.039 81 T CB 1.374 70.248 68.868 0.011 0.000 1.068 81 T HN 0.331 nan 8.240 nan 0.000 0.497 82 L N 0.283 121.545 121.223 0.066 0.000 2.141 82 L HA -0.028 4.311 4.340 -0.002 0.000 0.209 82 L C 2.796 179.746 176.870 0.134 0.000 1.094 82 L CA 1.231 56.161 54.840 0.150 0.000 0.763 82 L CB -0.392 41.764 42.059 0.161 0.000 0.908 82 L HN 0.758 nan 8.230 nan 0.000 0.437 83 Q N -0.075 119.778 119.800 0.088 0.000 2.356 83 Q HA 0.018 4.357 4.340 -0.002 0.000 0.205 83 Q C 0.244 176.278 176.000 0.058 0.000 0.901 83 Q CA -0.208 55.636 55.803 0.070 0.000 0.938 83 Q CB 0.433 29.202 28.738 0.050 0.000 1.081 83 Q HN 0.550 nan 8.270 nan 0.000 0.517 84 E N 1.226 121.462 120.200 0.060 0.000 2.418 84 E HA 0.085 4.434 4.350 -0.002 0.000 0.261 84 E C -0.501 176.131 176.600 0.052 0.000 1.070 84 E CA -0.276 56.151 56.400 0.046 0.000 0.931 84 E CB 0.603 30.327 29.700 0.041 0.000 0.954 84 E HN -0.192 nan 8.360 nan 0.000 0.439 85 R N 2.474 122.992 120.500 0.031 0.000 2.265 85 R HA 0.383 4.722 4.340 -0.002 0.000 0.314 85 R C -0.394 175.927 176.300 0.036 0.000 1.053 85 R CA -0.611 55.502 56.100 0.022 0.000 0.931 85 R CB 0.109 30.402 30.300 -0.012 0.000 1.024 85 R HN 0.545 nan 8.270 nan 0.000 0.457 86 L N 1.854 123.114 121.223 0.063 0.000 2.325 86 L HA 0.489 4.828 4.340 -0.002 0.000 0.278 86 L C 0.212 177.137 176.870 0.091 0.000 1.023 86 L CA -0.693 54.193 54.840 0.077 0.000 0.811 86 L CB 1.939 44.054 42.059 0.093 0.000 1.249 86 L HN 0.452 nan 8.230 nan 0.000 0.431 87 T N 2.925 117.521 114.554 0.070 0.000 2.795 87 T HA 0.302 4.651 4.350 -0.002 0.000 0.282 87 T C 0.062 174.816 174.700 0.091 0.000 0.980 87 T CA -0.357 61.784 62.100 0.070 0.000 1.012 87 T CB 1.362 70.250 68.868 0.034 0.000 0.936 87 T HN 0.506 nan 8.240 nan 0.000 0.457 88 M N 4.877 124.557 119.600 0.132 0.000 2.974 88 M HA 0.212 4.691 4.480 -0.002 0.000 0.301 88 M C 0.083 176.417 176.300 0.057 0.000 1.409 88 M CA -0.412 54.950 55.300 0.102 0.000 1.515 88 M CB -0.273 32.416 32.600 0.149 0.000 1.163 88 M HN 0.406 nan 8.290 nan 0.000 0.520 89 R N 3.699 124.220 120.500 0.035 0.000 2.594 89 R HA 0.157 4.496 4.340 -0.002 0.000 0.272 89 R C -1.829 174.478 176.300 0.012 0.000 1.074 89 R CA -1.441 54.672 56.100 0.021 0.000 1.105 89 R CB -0.114 30.194 30.300 0.014 0.000 1.008 89 R HN 0.398 nan 8.270 nan 0.000 0.472 90 P HA -0.246 nan 4.420 nan 0.000 0.217 90 P C 0.616 177.914 177.300 -0.002 0.000 1.151 90 P CA 1.517 64.619 63.100 0.003 0.000 0.849 90 P CB 0.034 31.736 31.700 0.005 0.000 0.787 91 D N -0.840 119.559 120.400 -0.001 0.000 2.348 91 D HA -0.098 4.541 4.640 -0.002 0.000 0.216 91 D C 1.549 177.845 176.300 -0.007 0.000 0.970 91 D CA 0.812 54.810 54.000 -0.004 0.000 0.889 91 D CB -0.555 40.244 40.800 -0.002 0.000 0.912 91 D HN 0.264 nan 8.370 nan 0.000 0.524 92 L N 0.156 121.374 121.223 -0.007 0.000 2.513 92 L HA 0.252 4.591 4.340 -0.002 0.000 0.222 92 L C 1.223 178.078 176.870 -0.026 0.000 1.096 92 L CA -0.187 54.645 54.840 -0.013 0.000 0.857 92 L CB 0.199 42.253 42.059 -0.008 0.000 1.026 92 L HN -0.142 nan 8.230 nan 0.000 0.469 93 I N 1.092 121.644 120.570 -0.029 0.000 2.648 93 I HA 0.175 4.344 4.170 -0.002 0.000 0.284 93 I C 0.384 176.470 176.117 -0.052 0.000 1.153 93 I CA 0.134 61.404 61.300 -0.049 0.000 1.426 93 I CB 0.679 38.652 38.000 -0.046 0.000 1.381 93 I HN 0.039 nan 8.210 nan 0.000 0.571 94 A N 8.570 131.346 122.820 -0.074 0.000 2.549 94 A HA 0.811 5.130 4.320 -0.002 0.000 0.297 94 A C -2.616 174.915 177.584 -0.089 0.000 1.061 94 A CA -1.237 50.763 52.037 -0.063 0.000 0.690 94 A CB 1.752 20.722 19.000 -0.049 0.000 1.287 94 A HN 0.454 nan 8.150 nan 0.000 0.402 95 P HA 0.432 nan 4.420 nan 0.000 0.323 95 P C -0.364 176.905 177.300 -0.051 0.000 1.309 95 P CA 0.290 63.350 63.100 -0.067 0.000 0.739 95 P CB 0.312 31.994 31.700 -0.029 0.000 1.454 96 E N -2.780 117.407 120.200 -0.021 0.000 3.582 96 E HA -0.226 4.123 4.350 -0.002 0.000 0.231 96 E C 0.250 176.842 176.600 -0.013 0.000 1.450 96 E CA 1.213 57.614 56.400 0.001 0.000 2.201 96 E CB -2.179 27.527 29.700 0.009 0.000 2.094 96 E HN 0.741 nan 8.360 nan 0.000 0.494 97 A N 0.801 123.618 122.820 -0.006 0.000 2.531 97 A HA 0.458 4.777 4.320 -0.002 0.000 0.236 97 A C 0.832 178.391 177.584 -0.041 0.000 1.062 97 A CA 1.590 53.623 52.037 -0.008 0.000 0.760 97 A CB -0.069 18.928 19.000 -0.005 0.000 0.995 97 A HN 1.555 nan 8.150 nan 0.000 0.501 98 G N 0.018 108.800 108.800 -0.031 0.000 2.335 98 G HA2 0.396 4.355 3.960 -0.002 0.000 0.592 98 G HA3 0.396 4.355 3.960 -0.002 0.000 0.592 98 G C 0.108 174.976 174.900 -0.052 0.000 1.442 98 G CA 0.549 45.610 45.100 -0.065 0.000 0.976 98 G HN 1.783 nan 8.290 nan 0.000 0.652 99 T N -1.258 113.270 114.554 -0.043 0.000 2.990 99 T HA 0.241 4.590 4.350 -0.002 0.000 0.249 99 T C 2.414 177.076 174.700 -0.064 0.000 1.039 99 T CA 0.944 63.076 62.100 0.054 0.000 1.036 99 T CB -0.087 68.827 68.868 0.077 0.000 0.994 99 T HN 0.463 nan 8.240 nan 0.000 0.489 100 L N 1.812 122.921 121.223 -0.191 0.000 2.131 100 L HA -0.131 4.208 4.340 -0.002 0.000 0.210 100 L C 3.119 179.856 176.870 -0.221 0.000 1.092 100 L CA 1.798 56.478 54.840 -0.268 0.000 0.759 100 L CB -0.789 41.051 42.059 -0.365 0.000 0.903 100 L HN 0.516 nan 8.230 nan 0.000 0.435 101 Q N -0.464 119.140 119.800 -0.326 0.000 2.368 101 Q HA -0.228 4.111 4.340 -0.002 0.000 0.210 101 Q C 1.355 177.144 176.000 -0.351 0.000 0.982 101 Q CA 1.705 57.283 55.803 -0.374 0.000 0.884 101 Q CB -0.401 28.025 28.738 -0.519 0.000 0.933 101 Q HN 0.497 nan 8.270 nan 0.000 0.460 102 Y N 0.826 121.114 120.300 -0.020 0.000 2.482 102 Y HA 0.215 4.764 4.550 -0.000 0.000 0.270 102 Y C 0.887 176.796 175.900 0.014 0.000 1.152 102 Y CA -0.235 57.863 58.100 -0.003 0.000 1.292 102 Y CB 0.258 38.715 38.460 -0.005 0.000 1.070 102 Y HN 0.069 nan 8.280 nan 0.000 0.528 103 Q N 0.902 120.774 119.800 0.120 0.000 2.317 103 Q HA 0.139 4.478 4.340 -0.002 0.000 0.229 103 Q C 0.145 176.210 176.000 0.108 0.000 0.984 103 Q CA -0.470 55.412 55.803 0.132 0.000 0.911 103 Q CB 0.803 29.651 28.738 0.184 0.000 1.217 103 Q HN 0.137 nan 8.270 nan 0.000 0.501 104 K N 2.095 122.563 120.400 0.112 0.000 2.472 104 K HA 0.112 4.431 4.320 -0.002 0.000 0.280 104 K C -2.211 174.437 176.600 0.080 0.000 1.028 104 K CA -1.205 55.130 56.287 0.080 0.000 1.045 104 K CB -0.427 32.111 32.500 0.063 0.000 0.902 104 K HN 0.294 nan 8.250 nan 0.000 0.478 105 P HA -0.065 nan 4.420 nan 0.000 0.266 105 P C -0.360 176.968 177.300 0.047 0.000 1.193 105 P CA 0.460 63.588 63.100 0.047 0.000 0.770 105 P CB 0.236 31.953 31.700 0.028 0.000 0.836 106 N N -2.069 116.660 118.700 0.050 0.000 2.778 106 N HA -0.187 4.552 4.740 -0.002 0.000 0.249 106 N C -0.222 175.306 175.510 0.030 0.000 1.069 106 N CA 0.835 53.908 53.050 0.038 0.000 0.831 106 N CB -1.372 37.127 38.487 0.020 0.000 1.142 106 N HN 0.572 nan 8.380 nan 0.000 0.573 107 S N -0.293 115.441 115.700 0.057 0.000 2.600 107 S HA 0.331 4.800 4.470 -0.002 0.000 0.265 107 S C 0.022 174.570 174.600 -0.087 0.000 1.325 107 S CA -0.362 57.828 58.200 -0.017 0.000 1.002 107 S CB 1.681 64.905 63.200 0.040 0.000 0.921 107 S HN 0.179 nan 8.310 nan 0.000 0.554 108 Q N 0.307 119.850 119.800 -0.428 0.000 2.413 108 Q HA 0.547 4.886 4.340 -0.002 0.000 0.276 108 Q C -1.802 173.652 176.000 -0.911 0.000 1.099 108 Q CA -0.584 54.986 55.803 -0.389 0.000 0.814 108 Q CB 2.057 30.681 28.738 -0.190 0.000 1.379 108 Q HN 0.795 nan 8.270 nan 0.000 0.436 109 Y N -0.664 119.637 120.300 0.003 0.000 2.534 109 Y HA 0.509 5.058 4.550 -0.003 0.000 0.345 109 Y C -0.202 175.702 175.900 0.007 0.000 1.031 109 Y CA -1.096 57.005 58.100 0.001 0.000 1.022 109 Y CB 1.791 40.245 38.460 -0.010 0.000 1.292 109 Y HN 0.737 nan 8.280 nan 0.000 0.459 110 A N 1.290 124.183 122.820 0.122 0.000 2.540 110 A HA 0.429 4.748 4.320 -0.002 0.000 0.239 110 A C 1.344 178.991 177.584 0.104 0.000 1.061 110 A CA 0.416 52.510 52.037 0.095 0.000 0.758 110 A CB -0.069 18.980 19.000 0.082 0.000 0.991 110 A HN 1.134 nan 8.150 nan 0.000 0.502 111 A N 2.287 125.175 122.820 0.114 0.000 1.892 111 A HA -0.144 4.175 4.320 -0.002 0.000 0.218 111 A C 1.971 179.572 177.584 0.028 0.000 1.188 111 A CA 2.011 54.126 52.037 0.129 0.000 0.631 111 A CB -0.619 18.552 19.000 0.285 0.000 0.822 111 A HN 1.363 nan 8.150 nan 0.000 0.447 112 L N 0.087 121.382 121.223 0.120 0.000 2.046 112 L HA -0.141 4.198 4.340 -0.002 0.000 0.208 112 L C 2.146 178.991 176.870 -0.042 0.000 1.077 112 L CA 2.407 57.281 54.840 0.057 0.000 0.747 112 L CB -0.790 41.376 42.059 0.178 0.000 0.896 112 L HN 0.541 nan 8.230 nan 0.000 0.432 113 E N -1.008 119.198 120.200 0.010 0.000 2.085 113 E HA -0.215 4.134 4.350 -0.002 0.000 0.194 113 E C 2.131 178.693 176.600 -0.064 0.000 0.994 113 E CA 1.643 58.044 56.400 0.002 0.000 0.801 113 E CB -0.205 29.532 29.700 0.062 0.000 0.743 113 E HN 0.435 nan 8.360 nan 0.000 0.453 114 V N 1.242 121.101 119.914 -0.091 0.000 2.307 114 V HA -0.252 3.867 4.120 -0.002 0.000 0.245 114 V C 2.335 178.282 176.094 -0.245 0.000 1.045 114 V CA 1.775 63.986 62.300 -0.149 0.000 1.024 114 V CB -0.736 31.024 31.823 -0.106 0.000 0.651 114 V HN 0.316 nan 8.190 nan 0.000 0.449 115 A N -0.097 122.463 122.820 -0.432 0.000 1.908 115 A HA -0.299 4.020 4.320 -0.002 0.000 0.218 115 A C 2.279 179.692 177.584 -0.284 0.000 1.181 115 A CA 2.166 53.855 52.037 -0.580 0.000 0.627 115 A CB -0.535 17.660 19.000 -1.342 0.000 0.818 115 A HN 0.660 nan 8.150 nan 0.000 0.445 116 E N -0.134 119.958 120.200 -0.179 0.000 2.051 116 E HA -0.157 4.192 4.350 -0.002 0.000 0.192 116 E C 1.909 178.467 176.600 -0.069 0.000 0.991 116 E CA 1.140 57.500 56.400 -0.067 0.000 0.799 116 E CB -0.251 29.438 29.700 -0.018 0.000 0.748 116 E HN 0.606 nan 8.360 nan 0.000 0.449 117 L N 0.586 121.756 121.223 -0.088 0.000 2.083 117 L HA -0.178 4.161 4.340 -0.002 0.000 0.209 117 L C 2.827 179.648 176.870 -0.081 0.000 1.083 117 L CA 1.263 56.054 54.840 -0.081 0.000 0.752 117 L CB -0.425 41.573 42.059 -0.103 0.000 0.899 117 L HN 0.403 nan 8.230 nan 0.000 0.433 118 M N -0.423 119.117 119.600 -0.100 0.000 2.108 118 M HA -0.287 4.192 4.480 -0.002 0.000 0.257 118 M C 1.983 178.252 176.300 -0.051 0.000 1.071 118 M CA 1.966 57.218 55.300 -0.080 0.000 1.093 118 M CB 0.080 32.620 32.600 -0.100 0.000 1.345 118 M HN 0.139 nan 8.290 nan 0.000 0.403 119 I N -0.405 120.136 120.570 -0.049 0.000 2.556 119 I HA -0.105 4.064 4.170 -0.002 0.000 0.251 119 I C 2.589 178.673 176.117 -0.057 0.000 1.105 119 I CA 1.697 62.975 61.300 -0.037 0.000 1.436 119 I CB -1.528 36.464 38.000 -0.012 0.000 1.139 119 I HN 0.441 nan 8.210 nan 0.000 0.438 120 T N 0.459 114.983 114.554 -0.051 0.000 2.821 120 T HA -0.090 4.259 4.350 -0.002 0.000 0.267 120 T C 1.535 176.208 174.700 -0.046 0.000 1.046 120 T CA 1.263 63.332 62.100 -0.052 0.000 1.139 120 T CB -0.543 68.304 68.868 -0.034 0.000 0.871 120 T HN 0.490 nan 8.240 nan 0.000 0.454 121 I N -3.018 117.529 120.570 -0.039 0.000 4.081 121 I HA 0.574 4.743 4.170 -0.002 0.000 0.333 121 I C 0.790 176.889 176.117 -0.029 0.000 1.413 121 I CA -0.429 60.854 61.300 -0.028 0.000 1.110 121 I CB 0.359 38.347 38.000 -0.019 0.000 1.082 121 I HN 0.169 nan 8.210 nan 0.000 0.402 122 S N 2.156 117.834 115.700 -0.036 0.000 3.635 122 S HA -0.203 4.266 4.470 -0.002 0.000 0.328 122 S C 0.326 174.905 174.600 -0.035 0.000 1.135 122 S CA 0.899 59.081 58.200 -0.030 0.000 0.942 122 S CB -1.747 61.441 63.200 -0.020 0.000 0.930 122 S HN 0.821 nan 8.310 nan 0.000 0.512 123 D N 1.202 121.572 120.400 -0.051 0.000 2.451 123 D HA 0.057 4.696 4.640 -0.002 0.000 0.254 123 D C 1.324 177.584 176.300 -0.067 0.000 1.204 123 D CA 0.111 54.070 54.000 -0.069 0.000 0.896 123 D CB 0.249 40.993 40.800 -0.093 0.000 1.136 123 D HN 0.438 nan 8.370 nan 0.000 0.499 124 N N 2.380 121.042 118.700 -0.063 0.000 2.270 124 N HA -0.101 4.638 4.740 -0.002 0.000 0.181 124 N C 1.471 176.945 175.510 -0.061 0.000 1.016 124 N CA 0.817 53.836 53.050 -0.050 0.000 0.870 124 N CB 0.069 38.531 38.487 -0.041 0.000 0.979 124 N HN 0.430 nan 8.380 nan 0.000 0.431 125 T N 1.310 115.811 114.554 -0.089 0.000 2.737 125 T HA -0.041 4.308 4.350 -0.002 0.000 0.265 125 T C 2.062 176.708 174.700 -0.090 0.000 1.038 125 T CA 1.306 63.349 62.100 -0.094 0.000 1.144 125 T CB -0.258 68.532 68.868 -0.130 0.000 0.866 125 T HN 0.299 nan 8.240 nan 0.000 0.434 126 A N 1.431 124.183 122.820 -0.112 0.000 1.908 126 A HA -0.147 4.172 4.320 -0.002 0.000 0.218 126 A C 2.553 180.085 177.584 -0.086 0.000 1.181 126 A CA 2.179 54.146 52.037 -0.116 0.000 0.627 126 A CB -1.312 17.606 19.000 -0.137 0.000 0.818 126 A HN 0.489 nan 8.150 nan 0.000 0.445 127 T N 0.897 115.411 114.554 -0.066 0.000 2.708 127 T HA -0.146 4.203 4.350 -0.002 0.000 0.266 127 T C 1.790 176.478 174.700 -0.020 0.000 1.037 127 T CA 1.483 63.561 62.100 -0.037 0.000 1.146 127 T CB -0.456 68.402 68.868 -0.017 0.000 0.865 127 T HN 0.518 nan 8.240 nan 0.000 0.435 128 N N 1.155 119.841 118.700 -0.023 0.000 2.149 128 N HA 0.008 4.747 4.740 -0.002 0.000 0.188 128 N C 1.834 177.338 175.510 -0.011 0.000 1.019 128 N CA 1.035 54.077 53.050 -0.013 0.000 0.857 128 N CB -0.385 38.092 38.487 -0.017 0.000 0.997 128 N HN 0.436 nan 8.380 nan 0.000 0.426 129 M N 0.025 119.613 119.600 -0.020 0.000 2.117 129 M HA -0.086 4.393 4.480 -0.002 0.000 0.262 129 M C 1.629 177.930 176.300 0.002 0.000 1.065 129 M CA 1.111 56.406 55.300 -0.008 0.000 1.114 129 M CB -0.093 32.498 32.600 -0.015 0.000 1.361 129 M HN 0.035 nan 8.290 nan 0.000 0.408 130 I N 0.306 120.867 120.570 -0.014 0.000 2.233 130 I HA -0.208 3.961 4.170 -0.002 0.000 0.243 130 I C 2.353 178.495 176.117 0.043 0.000 1.093 130 I CA 1.611 62.918 61.300 0.011 0.000 1.380 130 I CB -0.993 36.978 38.000 -0.048 0.000 1.067 130 I HN 0.300 nan 8.210 nan 0.000 0.413 131 I N 0.795 121.381 120.570 0.027 0.000 2.208 131 I HA -0.347 3.822 4.170 -0.002 0.000 0.245 131 I C 2.456 178.578 176.117 0.008 0.000 1.097 131 I CA 1.754 63.068 61.300 0.023 0.000 1.363 131 I CB -0.443 37.569 38.000 0.020 0.000 1.051 131 I HN 0.342 nan 8.210 nan 0.000 0.413 132 D N 0.906 121.311 120.400 0.008 0.000 2.117 132 D HA -0.246 4.393 4.640 -0.002 0.000 0.197 132 D C 2.252 178.559 176.300 0.010 0.000 0.987 132 D CA 1.218 55.220 54.000 0.004 0.000 0.829 132 D CB 0.113 40.916 40.800 0.005 0.000 0.961 132 D HN 0.087 nan 8.370 nan 0.000 0.460 133 R N 0.587 121.104 120.500 0.028 0.000 2.115 133 R HA 0.015 4.354 4.340 -0.002 0.000 0.230 133 R C 2.122 178.440 176.300 0.030 0.000 1.111 133 R CA 0.788 56.910 56.100 0.038 0.000 0.976 133 R CB -0.580 29.763 30.300 0.073 0.000 0.870 133 R HN 0.254 nan 8.270 nan 0.000 0.445 134 L N -0.905 120.337 121.223 0.031 0.000 2.612 134 L HA 0.286 4.625 4.340 -0.002 0.000 0.230 134 L C 0.856 177.709 176.870 -0.029 0.000 1.140 134 L CA 0.514 55.360 54.840 0.011 0.000 0.896 134 L CB 0.183 42.262 42.059 0.034 0.000 1.065 134 L HN 0.598 nan 8.230 nan 0.000 0.447 135 G N -0.794 107.990 108.800 -0.027 0.000 2.184 135 G HA2 -0.017 3.942 3.960 -0.002 0.000 0.206 135 G HA3 -0.017 3.942 3.960 -0.002 0.000 0.206 135 G C 0.538 175.407 174.900 -0.052 0.000 0.995 135 G CA -0.255 44.819 45.100 -0.042 0.000 0.651 135 G HN 0.773 nan 8.290 nan 0.000 0.511 136 G N -1.249 107.522 108.800 -0.048 0.000 2.712 136 G HA2 0.378 4.337 3.960 -0.002 0.000 0.683 136 G HA3 0.378 4.337 3.960 -0.002 0.000 0.683 136 G C 1.100 175.950 174.900 -0.082 0.000 1.320 136 G CA 0.817 45.886 45.100 -0.051 0.000 0.847 136 G HN 1.851 nan 8.290 nan 0.000 0.553 137 A N -0.007 122.772 122.820 -0.068 0.000 1.873 137 A HA 0.205 4.524 4.320 -0.002 0.000 0.218 137 A C 3.054 180.558 177.584 -0.133 0.000 1.193 137 A CA 3.980 55.967 52.037 -0.083 0.000 0.629 137 A CB -1.120 17.857 19.000 -0.039 0.000 0.826 137 A HN 2.566 nan 8.150 nan 0.000 0.447 138 A N -0.557 122.199 122.820 -0.107 0.000 1.908 138 A HA -0.202 4.117 4.320 -0.002 0.000 0.218 138 A C 1.984 179.462 177.584 -0.177 0.000 1.181 138 A CA 2.252 54.216 52.037 -0.121 0.000 0.627 138 A CB -0.577 18.372 19.000 -0.085 0.000 0.818 138 A HN 0.610 nan 8.150 nan 0.000 0.445 139 E N 0.049 120.146 120.200 -0.172 0.000 2.077 139 E HA -0.143 4.206 4.350 -0.002 0.000 0.193 139 E C 1.877 178.281 176.600 -0.328 0.000 0.989 139 E CA 1.332 57.612 56.400 -0.200 0.000 0.800 139 E CB -0.318 29.294 29.700 -0.148 0.000 0.746 139 E HN 0.612 nan 8.360 nan 0.000 0.452 140 L N 0.474 121.453 121.223 -0.407 0.000 2.056 140 L HA -0.163 4.176 4.340 -0.002 0.000 0.207 140 L C 2.118 178.270 176.870 -1.197 0.000 1.078 140 L CA 0.991 55.363 54.840 -0.782 0.000 0.749 140 L CB -0.603 41.041 42.059 -0.691 0.000 0.901 140 L HN 0.195 nan 8.230 nan 0.000 0.433 141 N N 0.060 118.335 118.700 -0.709 0.000 2.149 141 N HA -0.244 4.495 4.740 -0.002 0.000 0.188 141 N C 1.821 177.115 175.510 -0.361 0.000 1.019 141 N CA 1.240 54.021 53.050 -0.449 0.000 0.857 141 N CB -0.309 38.073 38.487 -0.175 0.000 0.997 141 N HN 0.313 nan 8.380 nan 0.000 0.426 142 Q N 1.390 120.984 119.800 -0.343 0.000 2.061 142 Q HA -0.121 4.218 4.340 -0.002 0.000 0.204 142 Q C 1.825 177.604 176.000 -0.368 0.000 0.984 142 Q CA 1.701 57.340 55.803 -0.274 0.000 0.846 142 Q CB -0.377 28.230 28.738 -0.219 0.000 0.902 142 Q HN 0.437 nan 8.270 nan 0.000 0.421 143 Q N -1.008 118.463 119.800 -0.549 0.000 2.096 143 Q HA -0.145 4.194 4.340 -0.002 0.000 0.204 143 Q C 1.849 177.247 176.000 -1.003 0.000 0.982 143 Q CA 1.537 56.869 55.803 -0.785 0.000 0.850 143 Q CB -0.212 28.038 28.738 -0.813 0.000 0.901 143 Q HN 0.393 nan 8.270 nan 0.000 0.422 144 F N 0.802 120.307 119.950 -0.741 0.000 2.134 144 F HA -0.179 4.347 4.527 -0.002 0.000 0.299 144 F C 2.454 178.091 175.800 -0.272 0.000 1.097 144 F CA 1.097 58.795 58.000 -0.502 0.000 1.264 144 F CB -0.935 37.934 39.000 -0.219 0.000 1.001 144 F HN 0.068 nan 8.300 nan 0.000 0.479 145 Q N 0.577 120.344 119.800 -0.056 0.000 2.084 145 Q HA -0.182 4.157 4.340 -0.002 0.000 0.202 145 Q C 2.056 178.027 176.000 -0.049 0.000 0.978 145 Q CA 1.757 57.539 55.803 -0.036 0.000 0.844 145 Q CB -0.339 28.364 28.738 -0.059 0.000 0.898 145 Q HN 0.462 nan 8.270 nan 0.000 0.426 146 E N -1.239 118.870 120.200 -0.151 0.000 2.118 146 E HA -0.195 4.154 4.350 -0.002 0.000 0.195 146 E C 1.103 177.756 176.600 0.088 0.000 0.992 146 E CA 0.992 57.339 56.400 -0.087 0.000 0.804 146 E CB -0.190 29.405 29.700 -0.174 0.000 0.741 146 E HN 0.512 nan 8.360 nan 0.000 0.458 147 W N -0.015 121.311 121.300 0.043 0.000 3.077 147 W HA 0.212 4.872 4.660 -0.001 0.000 0.245 147 W C 1.298 177.822 176.519 0.008 0.000 1.316 147 W CA 0.914 58.275 57.345 0.027 0.000 1.537 147 W CB -0.443 29.037 29.460 0.034 0.000 1.131 147 W HN 0.205 nan 8.180 nan 0.000 0.695 148 G N 0.405 109.318 108.800 0.189 0.000 2.143 148 G HA2 -0.284 3.675 3.960 -0.002 0.000 0.249 148 G HA3 -0.284 3.675 3.960 -0.002 0.000 0.249 148 G C 0.041 174.989 174.900 0.080 0.000 0.981 148 G CA -0.315 44.845 45.100 0.100 0.000 0.665 148 G HN 0.154 nan 8.290 nan 0.000 0.528 149 L N 0.470 121.760 121.223 0.111 0.000 2.361 149 L HA 0.344 4.683 4.340 -0.002 0.000 0.278 149 L C 1.388 178.289 176.870 0.053 0.000 1.113 149 L CA -0.224 54.658 54.840 0.070 0.000 0.849 149 L CB 0.647 42.748 42.059 0.070 0.000 1.155 149 L HN 0.266 nan 8.230 nan 0.000 0.452 150 E N 1.589 121.807 120.200 0.030 0.000 2.276 150 E HA 0.025 4.374 4.350 -0.002 0.000 0.193 150 E C 0.371 176.988 176.600 0.029 0.000 0.983 150 E CA 0.339 56.754 56.400 0.024 0.000 0.861 150 E CB 0.441 30.148 29.700 0.011 0.000 0.817 150 E HN 0.612 nan 8.360 nan 0.000 0.485 151 N N 0.651 119.371 118.700 0.033 0.000 2.305 151 N HA 0.067 4.806 4.740 -0.002 0.000 0.248 151 N C -0.980 174.558 175.510 0.046 0.000 1.290 151 N CA 0.173 53.246 53.050 0.039 0.000 0.873 151 N CB 1.668 40.179 38.487 0.039 0.000 1.261 151 N HN -0.120 nan 8.380 nan 0.000 0.504 152 T N 1.212 115.793 114.554 0.045 0.000 2.781 152 T HA 0.459 4.808 4.350 -0.002 0.000 0.305 152 T C -0.007 174.785 174.700 0.154 0.000 1.001 152 T CA -0.240 61.875 62.100 0.024 0.000 0.950 152 T CB 1.461 70.249 68.868 -0.134 0.000 0.955 152 T HN -0.240 nan 8.240 nan 0.000 0.471 153 V N 4.841 124.839 119.914 0.139 0.000 2.686 153 V HA 0.468 4.587 4.120 -0.002 0.000 0.306 153 V C -0.328 175.851 176.094 0.141 0.000 1.065 153 V CA -0.955 61.440 62.300 0.158 0.000 0.894 153 V CB 2.159 34.032 31.823 0.083 0.000 1.004 153 V HN 0.798 nan 8.190 nan 0.000 0.424 154 I N 4.265 124.927 120.570 0.153 0.000 2.297 154 I HA 0.363 4.532 4.170 -0.002 0.000 0.291 154 I C 0.790 176.938 176.117 0.051 0.000 1.033 154 I CA -0.112 61.252 61.300 0.108 0.000 1.253 154 I CB 0.947 39.015 38.000 0.114 0.000 1.396 154 I HN 0.614 nan 8.210 nan 0.000 0.476 155 N N 4.419 123.145 118.700 0.043 0.000 2.414 155 N HA 0.163 4.902 4.740 -0.002 0.000 0.177 155 N C 0.021 175.542 175.510 0.019 0.000 1.062 155 N CA 0.481 53.546 53.050 0.025 0.000 0.890 155 N CB 0.414 38.916 38.487 0.025 0.000 1.070 155 N HN 0.558 nan 8.380 nan 0.000 0.454 156 N N 0.013 118.728 118.700 0.024 0.000 2.610 156 N HA 0.325 5.064 4.740 -0.002 0.000 0.264 156 N C -2.807 172.715 175.510 0.020 0.000 1.348 156 N CA -0.954 52.106 53.050 0.018 0.000 0.819 156 N CB 2.625 41.122 38.487 0.017 0.000 1.521 156 N HN -0.130 nan 8.380 nan 0.000 0.497 157 P HA 0.032 nan 4.420 nan 0.000 0.270 157 P C -0.391 176.916 177.300 0.013 0.000 1.227 157 P CA 0.124 63.230 63.100 0.010 0.000 0.788 157 P CB 0.872 32.573 31.700 0.002 0.000 0.926 158 E N 1.679 121.884 120.200 0.009 0.000 2.349 158 E HA 0.116 4.465 4.350 -0.002 0.000 0.262 158 E C -1.473 175.125 176.600 -0.002 0.000 1.088 158 E CA -1.715 54.690 56.400 0.007 0.000 0.899 158 E CB -0.045 29.657 29.700 0.004 0.000 1.044 158 E HN 0.361 nan 8.360 nan 0.000 0.420 159 P HA -0.070 nan 4.420 nan 0.000 0.237 159 P C -0.160 177.153 177.300 0.022 0.000 1.178 159 P CA 0.450 63.555 63.100 0.010 0.000 0.766 159 P CB 0.131 31.837 31.700 0.010 0.000 0.876 160 D N -0.816 119.597 120.400 0.022 0.000 2.735 160 D HA -0.175 4.464 4.640 -0.002 0.000 0.235 160 D C 0.917 177.240 176.300 0.038 0.000 1.175 160 D CA 0.293 54.311 54.000 0.029 0.000 0.683 160 D CB -0.908 39.911 40.800 0.033 0.000 1.008 160 D HN -0.078 nan 8.370 nan 0.000 0.416 161 M N 0.175 119.799 119.600 0.039 0.000 2.374 161 M HA -0.087 4.392 4.480 -0.002 0.000 0.264 161 M C 1.989 178.325 176.300 0.060 0.000 1.067 161 M CA 1.255 56.588 55.300 0.055 0.000 1.103 161 M CB -0.593 32.042 32.600 0.058 0.000 1.402 161 M HN 0.242 nan 8.290 nan 0.000 0.444 162 K N 0.597 121.024 120.400 0.046 0.000 2.365 162 K HA 0.036 4.355 4.320 -0.002 0.000 0.199 162 K C 0.912 177.540 176.600 0.047 0.000 1.045 162 K CA 1.252 57.565 56.287 0.043 0.000 0.962 162 K CB -0.270 32.248 32.500 0.030 0.000 0.759 162 K HN 0.405 nan 8.250 nan 0.000 0.469 163 G N 0.239 109.068 108.800 0.049 0.000 2.204 163 G HA2 -0.275 3.684 3.960 -0.002 0.000 0.244 163 G HA3 -0.275 3.684 3.960 -0.002 0.000 0.244 163 G C 0.633 175.562 174.900 0.048 0.000 1.062 163 G CA 0.718 45.851 45.100 0.055 0.000 0.798 163 G HN 0.472 nan 8.290 nan 0.000 0.496 164 T N -2.461 112.118 114.554 0.040 0.000 2.951 164 T HA 0.052 4.401 4.350 -0.002 0.000 0.268 164 T C 1.019 175.744 174.700 0.041 0.000 1.073 164 T CA 1.035 63.156 62.100 0.035 0.000 1.134 164 T CB 0.079 68.964 68.868 0.027 0.000 0.884 164 T HN 0.317 nan 8.240 nan 0.000 0.479 165 N N 3.061 121.791 118.700 0.049 0.000 2.520 165 N HA 0.333 5.072 4.740 -0.002 0.000 0.273 165 N C 0.061 175.610 175.510 0.065 0.000 1.155 165 N CA 0.150 53.236 53.050 0.059 0.000 0.967 165 N CB 1.393 39.918 38.487 0.063 0.000 1.092 165 N HN 0.690 nan 8.380 nan 0.000 0.457 166 T N -2.205 112.390 114.554 0.068 0.000 2.930 166 T HA 0.771 5.120 4.350 -0.002 0.000 0.290 166 T C 0.107 174.848 174.700 0.068 0.000 1.052 166 T CA -0.678 61.466 62.100 0.074 0.000 1.017 166 T CB 2.305 71.209 68.868 0.061 0.000 1.137 166 T HN 0.364 nan 8.240 nan 0.000 0.511 167 T N -0.335 114.273 114.554 0.090 0.000 2.665 167 T HA 0.694 5.043 4.350 -0.002 0.000 0.303 167 T C -1.585 173.196 174.700 0.135 0.000 1.334 167 T CA -0.191 61.951 62.100 0.071 0.000 1.011 167 T CB 1.131 70.016 68.868 0.028 0.000 1.573 167 T HN 1.403 nan 8.240 nan 0.000 0.492 168 S N 0.532 116.296 115.700 0.107 0.000 2.570 168 S HA 0.670 5.139 4.470 -0.002 0.000 0.286 168 S C -2.419 172.229 174.600 0.080 0.000 1.099 168 S CA -1.249 57.044 58.200 0.154 0.000 0.913 168 S CB 1.777 65.051 63.200 0.124 0.000 1.085 168 S HN 0.456 nan 8.310 nan 0.000 0.480 169 P HA -0.115 nan 4.420 nan 0.000 0.215 169 P C 1.618 178.954 177.300 0.060 0.000 1.157 169 P CA 1.179 64.300 63.100 0.034 0.000 0.868 169 P CB -0.004 31.717 31.700 0.034 0.000 0.788 170 R N 0.188 120.695 120.500 0.013 0.000 2.091 170 R HA -0.169 4.170 4.340 -0.002 0.000 0.238 170 R C 1.764 178.004 176.300 -0.101 0.000 1.136 170 R CA 1.999 57.995 56.100 -0.174 0.000 0.959 170 R CB -1.364 28.764 30.300 -0.287 0.000 0.856 170 R HN 0.051 nan 8.270 nan 0.000 0.437 171 D N 0.086 120.466 120.400 -0.033 0.000 2.092 171 D HA -0.159 4.480 4.640 -0.002 0.000 0.193 171 D C 1.921 178.229 176.300 0.013 0.000 0.994 171 D CA 1.623 55.614 54.000 -0.016 0.000 0.828 171 D CB -0.224 40.570 40.800 -0.009 0.000 0.963 171 D HN 0.261 nan 8.370 nan 0.000 0.450 172 L N 0.406 121.657 121.223 0.047 0.000 2.017 172 L HA -0.143 4.196 4.340 -0.002 0.000 0.208 172 L C 2.500 179.488 176.870 0.198 0.000 1.073 172 L CA 1.278 56.200 54.840 0.137 0.000 0.745 172 L CB -0.422 41.717 42.059 0.134 0.000 0.894 172 L HN -0.014 nan 8.230 nan 0.000 0.432 173 A N -0.658 122.247 122.820 0.141 0.000 1.930 173 A HA -0.162 4.157 4.320 -0.002 0.000 0.217 173 A C 2.341 180.025 177.584 0.167 0.000 1.175 173 A CA 2.155 54.300 52.037 0.180 0.000 0.627 173 A CB -0.802 18.381 19.000 0.306 0.000 0.815 173 A HN 0.392 nan 8.150 nan 0.000 0.443 174 T N 0.058 114.659 114.554 0.080 0.000 2.857 174 T HA -0.081 4.268 4.350 -0.002 0.000 0.266 174 T C 1.812 176.537 174.700 0.042 0.000 1.048 174 T CA 1.303 63.418 62.100 0.024 0.000 1.139 174 T CB -0.307 68.520 68.868 -0.068 0.000 0.874 174 T HN 0.292 nan 8.240 nan 0.000 0.455 175 L N 1.052 122.307 121.223 0.053 0.000 2.012 175 L HA 0.014 4.353 4.340 -0.002 0.000 0.210 175 L C 2.324 179.272 176.870 0.130 0.000 1.073 175 L CA 1.808 56.655 54.840 0.012 0.000 0.748 175 L CB -0.712 41.271 42.059 -0.126 0.000 0.891 175 L HN 0.160 nan 8.230 nan 0.000 0.431 176 M N -1.192 118.585 119.600 0.294 0.000 2.159 176 M HA -0.146 4.333 4.480 -0.002 0.000 0.263 176 M C 1.984 178.359 176.300 0.124 0.000 1.063 176 M CA 1.656 57.113 55.300 0.262 0.000 1.110 176 M CB -0.739 31.933 32.600 0.120 0.000 1.374 176 M HN 0.347 nan 8.290 nan 0.000 0.411 177 L N 0.282 121.575 121.223 0.116 0.000 1.989 177 L HA -0.231 4.108 4.340 -0.002 0.000 0.211 177 L C 2.058 178.960 176.870 0.052 0.000 1.071 177 L CA 2.073 56.973 54.840 0.101 0.000 0.749 177 L CB -0.873 41.243 42.059 0.094 0.000 0.890 177 L HN 0.319 nan 8.230 nan 0.000 0.431 178 K N -0.778 119.634 120.400 0.019 0.000 2.032 178 K HA -0.162 4.157 4.320 -0.002 0.000 0.209 178 K C 2.032 178.613 176.600 -0.030 0.000 1.048 178 K CA 1.561 57.835 56.287 -0.021 0.000 0.927 178 K CB -0.280 32.181 32.500 -0.064 0.000 0.712 178 K HN 0.261 nan 8.250 nan 0.000 0.441 179 I N 0.854 121.411 120.570 -0.022 0.000 2.179 179 I HA -0.168 4.001 4.170 -0.002 0.000 0.242 179 I C 2.509 178.622 176.117 -0.007 0.000 1.088 179 I CA 1.640 62.927 61.300 -0.021 0.000 1.357 179 I CB -1.756 36.269 38.000 0.042 0.000 1.051 179 I HN 0.285 nan 8.210 nan 0.000 0.409 180 G N 0.281 109.090 108.800 0.014 0.000 2.442 180 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.219 180 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.219 180 G C 1.430 176.335 174.900 0.008 0.000 1.141 180 G CA 0.275 45.381 45.100 0.010 0.000 0.763 180 G HN 0.362 nan 8.290 nan 0.000 0.554 181 Q N 0.002 119.810 119.800 0.014 0.000 2.444 181 Q HA 0.148 4.487 4.340 -0.002 0.000 0.206 181 Q C 1.717 177.715 176.000 -0.004 0.000 0.948 181 Q CA 0.665 56.476 55.803 0.013 0.000 0.946 181 Q CB 0.282 29.035 28.738 0.025 0.000 1.027 181 Q HN 0.599 nan 8.270 nan 0.000 0.513 182 G N 1.163 109.952 108.800 -0.017 0.000 2.132 182 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.234 182 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.234 182 G C -0.157 174.723 174.900 -0.034 0.000 0.989 182 G CA 0.051 45.136 45.100 -0.026 0.000 0.676 182 G HN 0.373 nan 8.290 nan 0.000 0.522 183 E N -0.917 119.257 120.200 -0.043 0.000 2.314 183 E HA 0.710 5.059 4.350 -0.002 0.000 0.262 183 E C 1.628 178.167 176.600 -0.102 0.000 1.093 183 E CA -0.216 56.150 56.400 -0.057 0.000 0.908 183 E CB 1.005 30.672 29.700 -0.053 0.000 1.091 183 E HN 0.362 nan 8.360 nan 0.000 0.425 184 I N -1.913 118.597 120.570 -0.100 0.000 4.538 184 I HA -0.401 3.768 4.170 -0.002 0.000 0.053 184 I C 0.128 176.195 176.117 -0.082 0.000 0.613 184 I CA 1.123 62.333 61.300 -0.149 0.000 0.944 184 I CB -1.029 36.713 38.000 -0.430 0.000 0.852 184 I HN 0.416 nan 8.210 nan 0.000 0.162 185 L N 1.735 122.907 121.223 -0.085 0.000 2.352 185 L HA 0.474 4.813 4.340 -0.002 0.000 0.269 185 L C 0.837 177.685 176.870 -0.037 0.000 1.034 185 L CA -0.315 54.499 54.840 -0.043 0.000 0.806 185 L CB 1.663 43.688 42.059 -0.056 0.000 1.244 185 L HN 0.408 nan 8.230 nan 0.000 0.447 186 S N 0.825 116.511 115.700 -0.024 0.000 2.584 186 S HA 0.160 4.629 4.470 -0.002 0.000 0.270 186 S C -1.946 172.624 174.600 -0.050 0.000 1.346 186 S CA -0.881 57.303 58.200 -0.027 0.000 1.018 186 S CB 0.816 64.007 63.200 -0.014 0.000 0.899 186 S HN 0.421 nan 8.310 nan 0.000 0.542 187 P HA -0.104 nan 4.420 nan 0.000 0.216 187 P C 1.682 178.940 177.300 -0.070 0.000 1.153 187 P CA 1.022 64.092 63.100 -0.050 0.000 0.858 187 P CB 0.089 31.769 31.700 -0.033 0.000 0.789 188 R N -0.685 119.778 120.500 -0.062 0.000 2.073 188 R HA -0.011 4.328 4.340 -0.002 0.000 0.234 188 R C 2.377 178.587 176.300 -0.151 0.000 1.134 188 R CA 1.395 57.451 56.100 -0.074 0.000 0.952 188 R CB -1.669 28.610 30.300 -0.037 0.000 0.850 188 R HN 0.205 nan 8.270 nan 0.000 0.433 189 S N 0.659 116.254 115.700 -0.175 0.000 2.368 189 S HA -0.094 4.375 4.470 -0.002 0.000 0.224 189 S C 1.898 176.194 174.600 -0.508 0.000 1.029 189 S CA 0.978 58.935 58.200 -0.404 0.000 0.988 189 S CB -0.116 62.980 63.200 -0.173 0.000 0.838 189 S HN 0.323 nan 8.310 nan 0.000 0.462 190 R N 1.229 121.578 120.500 -0.251 0.000 2.094 190 R HA -0.179 4.160 4.340 -0.002 0.000 0.239 190 R C 1.283 177.471 176.300 -0.186 0.000 1.137 190 R CA 2.131 58.123 56.100 -0.180 0.000 0.943 190 R CB -0.433 29.805 30.300 -0.104 0.000 0.850 190 R HN 0.249 nan 8.270 nan 0.000 0.433 191 D N -0.370 119.930 120.400 -0.167 0.000 2.178 191 D HA -0.081 4.558 4.640 -0.002 0.000 0.202 191 D C 2.079 178.289 176.300 -0.149 0.000 0.974 191 D CA 0.910 54.835 54.000 -0.124 0.000 0.841 191 D CB -0.097 40.651 40.800 -0.087 0.000 0.953 191 D HN 0.272 nan 8.370 nan 0.000 0.478 192 R N 0.111 120.464 120.500 -0.244 0.000 2.073 192 R HA -0.047 4.292 4.340 -0.002 0.000 0.234 192 R C 2.421 178.596 176.300 -0.208 0.000 1.134 192 R CA 0.566 56.525 56.100 -0.237 0.000 0.952 192 R CB -0.545 29.532 30.300 -0.371 0.000 0.850 192 R HN 0.211 nan 8.270 nan 0.000 0.433 193 L N 1.142 122.141 121.223 -0.374 0.000 2.012 193 L HA -0.194 4.145 4.340 -0.002 0.000 0.210 193 L C 2.097 178.954 176.870 -0.022 0.000 1.073 193 L CA 1.516 56.303 54.840 -0.089 0.000 0.748 193 L CB -0.200 41.823 42.059 -0.059 0.000 0.891 193 L HN 0.165 nan 8.230 nan 0.000 0.431 194 L N -0.176 121.007 121.223 -0.067 0.000 2.056 194 L HA -0.220 4.118 4.340 -0.002 0.000 0.207 194 L C 2.316 179.160 176.870 -0.044 0.000 1.078 194 L CA 1.489 56.295 54.840 -0.057 0.000 0.749 194 L CB -0.812 41.211 42.059 -0.061 0.000 0.901 194 L HN 0.431 nan 8.230 nan 0.000 0.433 195 D N 0.824 121.201 120.400 -0.039 0.000 2.092 195 D HA -0.225 4.414 4.640 -0.002 0.000 0.193 195 D C 2.114 178.409 176.300 -0.008 0.000 0.994 195 D CA 1.636 55.624 54.000 -0.020 0.000 0.828 195 D CB -0.085 40.707 40.800 -0.013 0.000 0.963 195 D HN 0.263 nan 8.370 nan 0.000 0.450 196 I N -0.169 120.410 120.570 0.015 0.000 2.208 196 I HA -0.263 3.906 4.170 -0.002 0.000 0.245 196 I C 2.384 178.488 176.117 -0.020 0.000 1.097 196 I CA 1.034 62.350 61.300 0.026 0.000 1.363 196 I CB -0.278 37.778 38.000 0.094 0.000 1.051 196 I HN 0.147 nan 8.210 nan 0.000 0.413 197 M N -0.494 119.081 119.600 -0.042 0.000 2.619 197 M HA -0.032 4.447 4.480 -0.002 0.000 0.251 197 M C 1.788 178.018 176.300 -0.117 0.000 1.106 197 M CA 0.902 56.133 55.300 -0.116 0.000 1.086 197 M CB -0.120 32.388 32.600 -0.153 0.000 1.465 197 M HN 0.112 nan 8.290 nan 0.000 0.506 198 R N -0.090 120.376 120.500 -0.057 0.000 2.317 198 R HA 0.115 4.454 4.340 -0.002 0.000 0.208 198 R C 0.941 177.230 176.300 -0.018 0.000 0.914 198 R CA 0.330 56.417 56.100 -0.021 0.000 1.060 198 R CB 0.330 30.621 30.300 -0.014 0.000 1.015 198 R HN 0.310 nan 8.270 nan 0.000 0.498 199 R N 0.589 121.067 120.500 -0.037 0.000 2.613 199 R HA 0.069 4.408 4.340 -0.002 0.000 0.361 199 R C 0.089 176.364 176.300 -0.040 0.000 1.072 199 R CA -0.045 56.041 56.100 -0.025 0.000 1.089 199 R CB 1.108 31.401 30.300 -0.013 0.000 1.343 199 R HN 0.085 nan 8.270 nan 0.000 0.571 200 T N -2.124 112.382 114.554 -0.079 0.000 2.828 200 T HA 0.118 4.467 4.350 -0.002 0.000 0.290 200 T C 1.309 175.987 174.700 -0.036 0.000 1.019 200 T CA -0.561 61.481 62.100 -0.096 0.000 1.031 200 T CB 1.673 70.410 68.868 -0.219 0.000 1.001 200 T HN -0.003 nan 8.240 nan 0.000 0.531 201 V N -1.684 118.214 119.914 -0.026 0.000 3.621 201 V HA 0.371 4.490 4.120 -0.002 0.000 0.285 201 V C 0.448 176.549 176.094 0.013 0.000 1.346 201 V CA -0.150 62.148 62.300 -0.002 0.000 1.104 201 V CB -0.541 31.280 31.823 -0.004 0.000 0.913 201 V HN 0.919 nan 8.190 nan 0.000 0.432 202 T N 2.936 117.504 114.554 0.024 0.000 2.893 202 T HA 0.476 4.825 4.350 -0.002 0.000 0.324 202 T C 0.050 174.825 174.700 0.125 0.000 1.082 202 T CA -0.199 61.931 62.100 0.049 0.000 0.983 202 T CB 0.344 69.232 68.868 0.033 0.000 1.005 202 T HN 0.402 nan 8.240 nan 0.000 0.475 203 N N 1.382 120.131 118.700 0.083 0.000 2.365 203 N HA 0.051 4.790 4.740 -0.002 0.000 0.257 203 N C 1.295 176.796 175.510 -0.015 0.000 1.287 203 N CA -0.008 53.079 53.050 0.062 0.000 0.882 203 N CB 1.167 39.689 38.487 0.058 0.000 1.250 203 N HN 0.640 nan 8.380 nan 0.000 0.507 204 T N -2.498 112.053 114.554 -0.004 0.000 3.107 204 T HA 0.276 4.625 4.350 -0.002 0.000 0.249 204 T C 1.444 176.124 174.700 -0.033 0.000 1.096 204 T CA 0.170 62.258 62.100 -0.022 0.000 1.012 204 T CB 0.394 69.254 68.868 -0.012 0.000 0.977 204 T HN 0.012 nan 8.240 nan 0.000 0.527 205 L N -0.453 120.744 121.223 -0.044 0.000 2.675 205 L HA 0.452 4.791 4.340 -0.002 0.000 0.190 205 L C 2.291 179.115 176.870 -0.077 0.000 1.372 205 L CA -0.461 54.352 54.840 -0.046 0.000 2.736 205 L CB -0.596 41.449 42.059 -0.024 0.000 2.582 205 L HN 0.002 nan 8.230 nan 0.000 1.043 206 L N 0.429 121.585 121.223 -0.112 0.000 2.043 206 L HA -0.163 4.176 4.340 -0.002 0.000 0.212 206 L C -0.483 176.297 176.870 -0.150 0.000 1.075 206 L CA 1.619 56.397 54.840 -0.104 0.000 0.752 206 L CB -1.618 40.367 42.059 -0.123 0.000 0.891 206 L HN 0.308 nan 8.230 nan 0.000 0.432 207 P HA -0.143 nan 4.420 nan 0.000 0.220 207 P C 1.228 178.436 177.300 -0.153 0.000 1.148 207 P CA 1.498 64.464 63.100 -0.224 0.000 0.803 207 P CB -0.011 31.538 31.700 -0.251 0.000 0.782 208 A N -0.408 122.342 122.820 -0.118 0.000 2.168 208 A HA 0.107 4.426 4.320 -0.002 0.000 0.215 208 A C 2.144 179.672 177.584 -0.094 0.000 1.152 208 A CA 1.420 53.403 52.037 -0.091 0.000 0.716 208 A CB -1.399 17.562 19.000 -0.064 0.000 0.794 208 A HN 0.296 nan 8.150 nan 0.000 0.465 209 G N -0.882 107.862 108.800 -0.095 0.000 3.088 209 G HA2 0.384 4.343 3.960 -0.002 0.000 0.217 209 G HA3 0.384 4.343 3.960 -0.002 0.000 0.217 209 G C 0.434 175.216 174.900 -0.198 0.000 1.159 209 G CA -0.270 44.775 45.100 -0.091 0.000 0.760 209 G HN 0.371 nan 8.290 nan 0.000 0.550 210 L N 0.960 121.996 121.223 -0.311 0.000 2.399 210 L HA 0.553 4.892 4.340 -0.002 0.000 0.266 210 L C 1.209 177.660 176.870 -0.697 0.000 1.114 210 L CA -0.927 53.485 54.840 -0.713 0.000 0.804 210 L CB 1.094 42.874 42.059 -0.466 0.000 1.146 210 L HN 0.084 nan 8.230 nan 0.000 0.451 211 G N 0.752 108.850 108.800 -1.170 0.000 2.634 211 G HA2 0.141 4.100 3.960 -0.002 0.000 0.255 211 G HA3 0.141 4.100 3.960 -0.002 0.000 0.255 211 G C -0.422 174.371 174.900 -0.179 0.000 1.205 211 G CA -0.545 44.321 45.100 -0.391 0.000 0.884 211 G HN 0.629 nan 8.290 nan 0.000 0.549 212 K N -0.305 120.063 120.400 -0.053 0.000 2.448 212 K HA 0.345 4.664 4.320 -0.002 0.000 0.278 212 K C 1.360 177.968 176.600 0.014 0.000 1.009 212 K CA 1.125 57.398 56.287 -0.024 0.000 0.995 212 K CB 0.101 32.598 32.500 -0.006 0.000 0.917 212 K HN 1.065 nan 8.250 nan 0.000 0.481 213 G N 1.825 110.627 108.800 0.004 0.000 2.225 213 G HA2 -0.300 3.659 3.960 -0.002 0.000 0.254 213 G HA3 -0.300 3.659 3.960 -0.002 0.000 0.254 213 G C 0.138 175.061 174.900 0.039 0.000 0.988 213 G CA 0.108 45.222 45.100 0.024 0.000 0.625 213 G HN 0.915 nan 8.290 nan 0.000 0.527 214 A N 0.346 123.192 122.820 0.044 0.000 2.386 214 A HA 0.743 5.062 4.320 -0.002 0.000 0.248 214 A C 0.800 178.385 177.584 0.002 0.000 1.082 214 A CA 1.339 53.416 52.037 0.067 0.000 0.789 214 A CB 0.385 19.451 19.000 0.111 0.000 1.025 214 A HN 1.832 nan 8.150 nan 0.000 0.490 215 T N -0.907 113.646 114.554 -0.001 0.000 2.924 215 T HA 0.701 5.050 4.350 -0.002 0.000 0.291 215 T C -0.519 174.152 174.700 -0.048 0.000 1.045 215 T CA -0.544 61.542 62.100 -0.023 0.000 1.015 215 T CB 1.279 70.137 68.868 -0.016 0.000 1.103 215 T HN 1.043 nan 8.240 nan 0.000 0.496 216 I N 0.942 121.487 120.570 -0.041 0.000 2.610 216 I HA 0.638 4.807 4.170 -0.002 0.000 0.289 216 I C -1.197 174.942 176.117 0.037 0.000 1.163 216 I CA -1.052 60.218 61.300 -0.049 0.000 1.044 216 I CB 1.553 39.481 38.000 -0.121 0.000 1.251 216 I HN 1.068 nan 8.210 nan 0.000 0.424 217 A N 6.206 129.021 122.820 -0.007 0.000 2.260 217 A HA 0.794 5.113 4.320 -0.002 0.000 0.308 217 A C -0.886 176.681 177.584 -0.030 0.000 1.254 217 A CA 0.023 52.043 52.037 -0.028 0.000 0.874 217 A CB 0.046 18.988 19.000 -0.096 0.000 1.153 217 A HN 1.000 nan 8.150 nan 0.000 0.527 218 H N -0.369 118.582 119.070 -0.197 0.000 2.932 218 H HA 0.828 5.383 4.556 -0.002 0.000 0.307 218 H C -1.208 174.012 175.328 -0.180 0.000 1.391 218 H CA -1.027 54.887 56.048 -0.225 0.000 1.130 218 H CB 1.197 30.865 29.762 -0.156 0.000 1.836 218 H HN 0.449 nan 8.280 nan 0.000 0.522 219 K N 1.117 121.368 120.400 -0.248 0.000 2.581 219 K HA 0.347 4.666 4.320 -0.002 0.000 0.249 219 K C -1.036 175.554 176.600 -0.016 0.000 0.966 219 K CA -0.039 56.128 56.287 -0.200 0.000 0.811 219 K CB 1.738 34.184 32.500 -0.090 0.000 1.223 219 K HN 0.962 nan 8.250 nan 0.000 0.438 220 T N 0.050 114.606 114.554 0.003 0.000 2.849 220 T HA 0.780 5.129 4.350 -0.002 0.000 0.284 220 T C 0.410 175.121 174.700 0.018 0.000 1.004 220 T CA -0.457 61.672 62.100 0.048 0.000 1.021 220 T CB 1.417 70.320 68.868 0.059 0.000 1.013 220 T HN 0.601 nan 8.240 nan 0.000 0.527 221 G N 0.146 108.956 108.800 0.016 0.000 2.682 221 G HA2 0.533 4.492 3.960 -0.002 0.000 0.300 221 G HA3 0.533 4.492 3.960 -0.002 0.000 0.300 221 G C -2.050 172.852 174.900 0.004 0.000 1.391 221 G CA -0.641 44.466 45.100 0.012 0.000 0.990 221 G HN 0.793 nan 8.290 nan 0.000 0.501 222 D N 1.144 121.545 120.400 0.002 0.000 2.764 222 D HA 0.230 4.869 4.640 -0.002 0.000 0.227 222 D C 0.594 176.890 176.300 -0.006 0.000 1.347 222 D CA -0.569 53.422 54.000 -0.014 0.000 0.953 222 D CB 1.416 42.198 40.800 -0.031 0.000 1.476 222 D HN 0.454 nan 8.370 nan 0.000 0.585 223 I N 1.051 121.622 120.570 0.001 0.000 3.936 223 I HA 0.580 4.749 4.170 -0.002 0.000 0.330 223 I C 1.187 177.316 176.117 0.021 0.000 1.509 223 I CA -0.114 61.206 61.300 0.033 0.000 1.126 223 I CB 0.583 38.619 38.000 0.060 0.000 1.115 223 I HN 0.519 nan 8.210 nan 0.000 0.424 224 G N 3.583 112.311 108.800 -0.120 0.000 3.329 224 G HA2 -0.403 3.556 3.960 -0.002 0.000 0.220 224 G HA3 -0.403 3.556 3.960 -0.002 0.000 0.220 224 G C 0.886 175.667 174.900 -0.199 0.000 1.358 224 G CA 0.658 45.502 45.100 -0.425 0.000 0.856 224 G HN 0.634 nan 8.290 nan 0.000 0.551 225 I N -0.191 120.399 120.570 0.034 0.000 3.111 225 I HA 0.513 4.682 4.170 -0.002 0.000 0.272 225 I C 0.391 176.547 176.117 0.065 0.000 1.268 225 I CA 0.337 61.688 61.300 0.085 0.000 1.467 225 I CB -0.074 38.008 38.000 0.136 0.000 1.087 225 I HN 0.186 nan 8.210 nan 0.000 0.467 226 V N 1.035 120.977 119.914 0.046 0.000 2.851 226 V HA 0.520 4.639 4.120 -0.002 0.000 0.307 226 V C -0.744 175.360 176.094 0.017 0.000 1.129 226 V CA -0.764 61.573 62.300 0.062 0.000 0.932 226 V CB 2.467 34.353 31.823 0.105 0.000 1.024 226 V HN 0.034 nan 8.190 nan 0.000 0.426 227 V N 2.863 122.778 119.914 0.003 0.000 2.709 227 V HA 1.055 5.174 4.120 -0.002 0.000 0.308 227 V C -0.026 176.046 176.094 -0.036 0.000 1.062 227 V CA 0.679 62.968 62.300 -0.020 0.000 0.901 227 V CB 1.852 33.657 31.823 -0.030 0.000 1.003 227 V HN 1.270 nan 8.190 nan 0.000 0.425 228 G N 3.568 112.348 108.800 -0.033 0.000 2.559 228 G HA2 0.617 4.576 3.960 -0.002 0.000 0.291 228 G HA3 0.617 4.576 3.960 -0.002 0.000 0.291 228 G C -2.300 172.588 174.900 -0.020 0.000 1.424 228 G CA -0.311 44.757 45.100 -0.053 0.000 0.786 228 G HN 0.784 nan 8.290 nan 0.000 0.485 229 D N -1.232 119.153 120.400 -0.025 0.000 2.654 229 D HA 0.729 5.368 4.640 -0.002 0.000 0.231 229 D C -0.822 175.466 176.300 -0.020 0.000 1.239 229 D CA 0.362 54.370 54.000 0.012 0.000 0.790 229 D CB 2.199 43.008 40.800 0.015 0.000 1.480 229 D HN 1.065 nan 8.370 nan 0.000 0.442 230 A N 0.690 123.510 122.820 -0.000 0.000 2.547 230 A HA 0.906 5.225 4.320 -0.002 0.000 0.297 230 A C -0.224 177.309 177.584 -0.086 0.000 1.056 230 A CA 0.217 52.226 52.037 -0.047 0.000 0.688 230 A CB 1.697 20.700 19.000 0.005 0.000 1.282 230 A HN 0.856 nan 8.150 nan 0.000 0.400 231 G N -0.164 108.567 108.800 -0.116 0.000 2.364 231 G HA2 0.563 4.522 3.960 -0.002 0.000 0.286 231 G HA3 0.563 4.522 3.960 -0.002 0.000 0.286 231 G C -1.471 173.348 174.900 -0.136 0.000 1.241 231 G CA 0.014 45.016 45.100 -0.162 0.000 0.887 231 G HN 1.287 nan 8.290 nan 0.000 0.484 232 M N 1.017 120.530 119.600 -0.145 0.000 2.259 232 M HA 0.680 5.159 4.480 -0.002 0.000 0.304 232 M C -1.438 174.740 176.300 -0.204 0.000 1.019 232 M CA -0.692 54.520 55.300 -0.148 0.000 0.922 232 M CB 2.033 34.573 32.600 -0.100 0.000 1.600 232 M HN 0.351 nan 8.290 nan 0.000 0.433 233 V N 4.164 123.858 119.914 -0.368 0.000 2.435 233 V HA 0.460 4.579 4.120 -0.002 0.000 0.290 233 V C -0.703 175.225 176.094 -0.277 0.000 1.030 233 V CA -0.697 61.357 62.300 -0.409 0.000 0.881 233 V CB 1.826 33.145 31.823 -0.840 0.000 0.983 233 V HN 0.748 nan 8.190 nan 0.000 0.445 234 D N 5.337 125.669 120.400 -0.113 0.000 2.303 234 D HA 0.480 5.119 4.640 -0.002 0.000 0.236 234 D C -0.327 176.002 176.300 0.048 0.000 1.068 234 D CA -0.213 53.768 54.000 -0.032 0.000 0.830 234 D CB 1.938 42.723 40.800 -0.024 0.000 1.109 234 D HN 0.393 nan 8.370 nan 0.000 0.496 235 M N 2.223 121.875 119.600 0.087 0.000 2.314 235 M HA 0.221 4.700 4.480 -0.002 0.000 0.342 235 M C -1.488 174.865 176.300 0.088 0.000 1.171 235 M CA -1.810 53.581 55.300 0.151 0.000 1.098 235 M CB 1.304 33.961 32.600 0.094 0.000 1.559 235 M HN -0.025 nan 8.290 nan 0.000 0.459 236 P HA -0.142 nan 4.420 nan 0.000 0.221 236 P C 0.526 177.848 177.300 0.036 0.000 1.145 236 P CA 1.281 64.420 63.100 0.065 0.000 0.795 236 P CB -0.257 31.491 31.700 0.080 0.000 0.775 237 N N -1.053 117.662 118.700 0.026 0.000 2.515 237 N HA 0.010 4.749 4.740 -0.002 0.000 0.185 237 N C 1.339 176.843 175.510 -0.010 0.000 1.109 237 N CA 1.324 54.374 53.050 0.000 0.000 0.903 237 N CB -0.893 37.583 38.487 -0.018 0.000 0.969 237 N HN 0.224 nan 8.380 nan 0.000 0.450 238 G N -1.210 107.588 108.800 -0.004 0.000 2.238 238 G HA2 -0.255 3.704 3.960 -0.002 0.000 0.217 238 G HA3 -0.255 3.704 3.960 -0.002 0.000 0.217 238 G C -0.218 174.669 174.900 -0.023 0.000 0.996 238 G CA -0.037 45.055 45.100 -0.013 0.000 0.632 238 G HN 0.467 nan 8.290 nan 0.000 0.503 239 Q N 0.184 119.965 119.800 -0.031 0.000 2.454 239 Q HA 0.554 4.893 4.340 -0.002 0.000 0.247 239 Q C 0.368 176.363 176.000 -0.009 0.000 1.028 239 Q CA 0.154 55.926 55.803 -0.052 0.000 0.910 239 Q CB 0.840 29.520 28.738 -0.096 0.000 1.276 239 Q HN 0.461 nan 8.270 nan 0.000 0.489 240 R N 1.385 121.871 120.500 -0.024 0.000 2.628 240 R HA 0.453 4.792 4.340 -0.002 0.000 0.288 240 R C -1.865 174.470 176.300 0.058 0.000 0.980 240 R CA -0.490 55.608 56.100 -0.005 0.000 0.891 240 R CB 1.145 31.433 30.300 -0.019 0.000 1.188 240 R HN 0.682 nan 8.270 nan 0.000 0.450 241 Y N 0.921 121.215 120.300 -0.009 0.000 2.571 241 Y HA 0.605 5.153 4.550 -0.002 0.000 0.341 241 Y C -1.164 174.804 175.900 0.113 0.000 1.076 241 Y CA -1.298 56.823 58.100 0.034 0.000 1.029 241 Y CB 1.002 39.530 38.460 0.114 0.000 1.308 241 Y HN 0.292 nan 8.280 nan 0.000 0.461 242 V N 0.037 120.139 119.914 0.314 0.000 2.834 242 V HA 1.041 5.160 4.120 -0.002 0.000 0.313 242 V C -0.239 175.960 176.094 0.176 0.000 1.060 242 V CA -0.445 61.965 62.300 0.185 0.000 0.989 242 V CB 0.911 32.859 31.823 0.209 0.000 1.041 242 V HN 1.556 nan 8.190 nan 0.000 0.459 243 A N 2.196 124.974 122.820 -0.070 0.000 2.517 243 A HA 1.012 5.331 4.320 -0.002 0.000 0.297 243 A C -0.477 176.876 177.584 -0.386 0.000 1.050 243 A CA -0.152 51.567 52.037 -0.530 0.000 0.694 243 A CB 1.615 20.359 19.000 -0.426 0.000 1.277 243 A HN 2.528 nan 8.150 nan 0.000 0.400 244 A N 1.710 124.248 122.820 -0.469 0.000 2.517 244 A HA 0.824 5.143 4.320 -0.002 0.000 0.297 244 A C -0.950 176.524 177.584 -0.185 0.000 1.050 244 A CA -0.060 51.855 52.037 -0.204 0.000 0.694 244 A CB 1.314 20.285 19.000 -0.049 0.000 1.277 244 A HN 1.850 nan 8.150 nan 0.000 0.400 245 M N 3.176 122.697 119.600 -0.133 0.000 2.365 245 M HA 0.692 5.171 4.480 -0.002 0.000 0.287 245 M C -2.135 174.053 176.300 -0.186 0.000 1.154 245 M CA -0.546 54.686 55.300 -0.113 0.000 0.941 245 M CB 1.838 34.435 32.600 -0.005 0.000 1.704 245 M HN 0.668 nan 8.290 nan 0.000 0.479 246 M N 4.187 123.568 119.600 -0.365 0.000 2.457 246 M HA 0.657 5.136 4.480 -0.002 0.000 0.300 246 M C -1.461 174.582 176.300 -0.428 0.000 1.141 246 M CA -0.798 54.201 55.300 -0.502 0.000 0.901 246 M CB 1.942 33.933 32.600 -1.016 0.000 1.687 246 M HN 0.499 nan 8.290 nan 0.000 0.449 247 V N 2.743 122.564 119.914 -0.154 0.000 2.623 247 V HA 0.399 4.518 4.120 -0.002 0.000 0.304 247 V C -0.292 175.867 176.094 0.109 0.000 1.054 247 V CA -1.069 61.240 62.300 0.016 0.000 0.882 247 V CB 2.466 34.294 31.823 0.009 0.000 1.002 247 V HN 0.715 nan 8.190 nan 0.000 0.424 248 K N 5.466 125.994 120.400 0.214 0.000 2.297 248 K HA 0.650 4.969 4.320 -0.002 0.000 0.286 248 K C -0.133 176.527 176.600 0.101 0.000 1.053 248 K CA -0.509 55.880 56.287 0.170 0.000 0.940 248 K CB 1.089 33.696 32.500 0.178 0.000 1.019 248 K HN 0.790 nan 8.250 nan 0.000 0.475 249 R N 1.676 122.220 120.500 0.073 0.000 2.836 249 R HA 0.511 4.850 4.340 -0.002 0.000 0.269 249 R C -3.093 173.241 176.300 0.057 0.000 1.010 249 R CA -2.318 53.812 56.100 0.050 0.000 0.930 249 R CB 0.474 30.787 30.300 0.022 0.000 1.218 249 R HN 0.205 nan 8.270 nan 0.000 0.473 250 P HA -0.076 nan 4.420 nan 0.000 0.269 250 P C -1.104 176.252 177.300 0.092 0.000 1.209 250 P CA -0.120 63.029 63.100 0.082 0.000 0.776 250 P CB 0.143 31.884 31.700 0.068 0.000 0.876 251 Y N 3.515 123.829 120.300 0.023 0.000 2.887 251 Y HA -0.211 4.338 4.550 -0.002 0.000 0.350 251 Y C 0.989 176.901 175.900 0.020 0.000 1.294 251 Y CA 1.012 59.126 58.100 0.022 0.000 1.622 251 Y CB -0.708 37.764 38.460 0.019 0.000 1.201 251 Y HN 0.437 nan 8.280 nan 0.000 0.546 252 N N 2.428 120.796 118.700 -0.553 0.000 2.693 252 N HA -0.294 4.445 4.740 -0.002 0.000 0.249 252 N C -1.057 174.382 175.510 -0.119 0.000 1.119 252 N CA 1.366 54.197 53.050 -0.364 0.000 0.717 252 N CB -1.242 37.020 38.487 -0.375 0.000 1.071 252 N HN 0.664 nan 8.380 nan 0.000 0.555 253 D N 0.401 120.761 120.400 -0.066 0.000 2.382 253 D HA 0.097 4.736 4.640 -0.002 0.000 0.259 253 D C -1.147 175.139 176.300 -0.024 0.000 1.224 253 D CA -1.610 52.380 54.000 -0.017 0.000 0.894 253 D CB 0.898 41.701 40.800 0.005 0.000 1.127 253 D HN 0.120 nan 8.370 nan 0.000 0.487 254 P HA -0.082 nan 4.420 nan 0.000 0.222 254 P C 1.258 178.551 177.300 -0.011 0.000 1.147 254 P CA 0.708 63.798 63.100 -0.016 0.000 0.790 254 P CB 0.273 31.967 31.700 -0.010 0.000 0.780 255 R N -0.517 119.980 120.500 -0.004 0.000 2.127 255 R HA -0.066 4.273 4.340 -0.002 0.000 0.238 255 R C 2.489 178.789 176.300 0.000 0.000 1.134 255 R CA 1.621 57.721 56.100 0.000 0.000 0.975 255 R CB -1.236 29.069 30.300 0.007 0.000 0.865 255 R HN 0.261 nan 8.270 nan 0.000 0.447 256 G N 0.482 109.281 108.800 -0.002 0.000 2.404 256 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.215 256 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.215 256 G C 1.552 176.447 174.900 -0.008 0.000 1.174 256 G CA 0.977 46.076 45.100 -0.001 0.000 0.780 256 G HN 0.450 nan 8.290 nan 0.000 0.537 257 S N 0.889 116.579 115.700 -0.016 0.000 2.371 257 S HA -0.080 4.389 4.470 -0.002 0.000 0.224 257 S C 2.054 176.647 174.600 -0.013 0.000 1.029 257 S CA 1.648 59.838 58.200 -0.018 0.000 0.978 257 S CB -0.280 62.905 63.200 -0.024 0.000 0.833 257 S HN 0.359 nan 8.310 nan 0.000 0.466 258 E N 1.501 121.694 120.200 -0.012 0.000 2.118 258 E HA -0.114 4.235 4.350 -0.002 0.000 0.195 258 E C 1.828 178.424 176.600 -0.007 0.000 0.992 258 E CA 0.931 57.325 56.400 -0.011 0.000 0.804 258 E CB -0.661 29.033 29.700 -0.010 0.000 0.741 258 E HN 0.466 nan 8.360 nan 0.000 0.458 259 L N 0.170 121.392 121.223 -0.002 0.000 2.083 259 L HA -0.074 4.265 4.340 -0.002 0.000 0.209 259 L C 2.130 179.004 176.870 0.008 0.000 1.083 259 L CA 1.596 56.438 54.840 0.003 0.000 0.752 259 L CB -0.332 41.733 42.059 0.010 0.000 0.899 259 L HN 0.275 nan 8.230 nan 0.000 0.433 260 I N -1.059 119.517 120.570 0.009 0.000 2.252 260 I HA -0.275 3.894 4.170 -0.002 0.000 0.245 260 I C 2.596 178.728 176.117 0.024 0.000 1.102 260 I CA 1.040 62.353 61.300 0.023 0.000 1.385 260 I CB -0.349 37.656 38.000 0.008 0.000 1.064 260 I HN 0.212 nan 8.210 nan 0.000 0.414 261 R N 0.243 120.743 120.500 0.001 0.000 2.091 261 R HA -0.252 4.087 4.340 -0.002 0.000 0.238 261 R C 2.329 178.622 176.300 -0.011 0.000 1.136 261 R CA 1.662 57.757 56.100 -0.010 0.000 0.959 261 R CB -0.418 29.869 30.300 -0.022 0.000 0.856 261 R HN 0.290 nan 8.270 nan 0.000 0.437 262 Q N 0.746 120.538 119.800 -0.014 0.000 2.050 262 Q HA -0.110 4.229 4.340 -0.002 0.000 0.202 262 Q C 2.000 177.977 176.000 -0.039 0.000 0.980 262 Q CA 1.642 57.429 55.803 -0.026 0.000 0.840 262 Q CB -0.188 28.536 28.738 -0.024 0.000 0.898 262 Q HN 0.130 nan 8.270 nan 0.000 0.424 263 V N 0.012 119.911 119.914 -0.025 0.000 2.427 263 V HA -0.218 3.901 4.120 -0.002 0.000 0.248 263 V C 2.352 178.401 176.094 -0.075 0.000 1.051 263 V CA 1.776 64.040 62.300 -0.060 0.000 1.048 263 V CB -0.824 31.001 31.823 0.003 0.000 0.666 263 V HN 0.460 nan 8.190 nan 0.000 0.456 264 S N -0.532 115.195 115.700 0.045 0.000 2.370 264 S HA -0.254 4.215 4.470 -0.002 0.000 0.226 264 S C 2.223 176.843 174.600 0.034 0.000 1.033 264 S CA 1.879 60.147 58.200 0.113 0.000 1.011 264 S CB -0.262 63.007 63.200 0.115 0.000 0.852 264 S HN 0.531 nan 8.310 nan 0.000 0.457 265 R N -0.190 120.303 120.500 -0.012 0.000 2.075 265 R HA 0.045 4.384 4.340 -0.002 0.000 0.232 265 R C 2.515 178.784 176.300 -0.052 0.000 1.126 265 R CA 1.715 57.807 56.100 -0.013 0.000 0.963 265 R CB -0.271 30.010 30.300 -0.032 0.000 0.858 265 R HN 0.469 nan 8.270 nan 0.000 0.435 266 M N -0.399 119.126 119.600 -0.125 0.000 2.108 266 M HA -0.187 4.292 4.480 -0.002 0.000 0.261 266 M C 2.127 178.229 176.300 -0.329 0.000 1.066 266 M CA 1.469 56.653 55.300 -0.194 0.000 1.107 266 M CB -0.007 32.471 32.600 -0.204 0.000 1.356 266 M HN 0.034 nan 8.290 nan 0.000 0.406 267 V N -1.301 118.329 119.914 -0.473 0.000 2.407 267 V HA -0.248 3.871 4.120 -0.002 0.000 0.245 267 V C 2.041 177.664 176.094 -0.785 0.000 1.041 267 V CA 1.583 63.370 62.300 -0.854 0.000 1.040 267 V CB -0.881 30.213 31.823 -1.215 0.000 0.671 267 V HN 0.387 nan 8.190 nan 0.000 0.455 268 Y N 1.224 121.271 120.300 -0.421 0.000 2.128 268 Y HA -0.310 4.239 4.550 -0.002 0.000 0.284 268 Y C 2.710 178.522 175.900 -0.146 0.000 1.154 268 Y CA 2.174 60.175 58.100 -0.164 0.000 1.149 268 Y CB -0.181 38.299 38.460 0.033 0.000 0.976 268 Y HN 0.282 nan 8.280 nan 0.000 0.505 269 Q N -0.494 119.297 119.800 -0.015 0.000 2.119 269 Q HA -0.160 4.179 4.340 -0.002 0.000 0.201 269 Q C 2.505 178.411 176.000 -0.156 0.000 0.972 269 Q CA 1.205 56.980 55.803 -0.046 0.000 0.847 269 Q CB -0.340 28.392 28.738 -0.010 0.000 0.903 269 Q HN 0.607 nan 8.270 nan 0.000 0.433 270 A N 0.610 123.266 122.820 -0.273 0.000 1.877 270 A HA -0.176 4.143 4.320 -0.002 0.000 0.216 270 A C 1.675 179.168 177.584 -0.153 0.000 1.186 270 A CA 1.270 53.147 52.037 -0.267 0.000 0.620 270 A CB -0.641 18.119 19.000 -0.400 0.000 0.822 270 A HN 0.298 nan 8.150 nan 0.000 0.443 271 F N 0.226 119.998 119.950 -0.296 0.000 2.234 271 F HA -0.028 4.498 4.527 -0.002 0.000 0.299 271 F C 2.299 177.939 175.800 -0.266 0.000 1.087 271 F CA 0.762 58.581 58.000 -0.302 0.000 1.340 271 F CB -0.986 37.776 39.000 -0.398 0.000 1.031 271 F HN 0.360 nan 8.300 nan 0.000 0.500 272 E N 0.404 120.529 120.200 -0.125 0.000 2.058 272 E HA -0.226 4.123 4.350 -0.002 0.000 0.194 272 E C 1.978 178.543 176.600 -0.059 0.000 0.997 272 E CA 1.408 57.734 56.400 -0.123 0.000 0.801 272 E CB -0.126 29.504 29.700 -0.118 0.000 0.746 272 E HN 0.381 nan 8.360 nan 0.000 0.450 273 K N -0.163 120.206 120.400 -0.052 0.000 2.296 273 K HA 0.033 4.352 4.320 -0.002 0.000 0.200 273 K C 0.872 177.454 176.600 -0.030 0.000 1.048 273 K CA 0.308 56.572 56.287 -0.038 0.000 0.966 273 K CB 0.232 32.706 32.500 -0.043 0.000 0.754 273 K HN 0.041 nan 8.250 nan 0.000 0.466 274 L N 0.000 121.210 121.223 -0.021 0.000 2.949 274 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 274 L CA 0.000 54.828 54.840 -0.021 0.000 0.813 274 L CB 0.000 42.062 42.059 0.006 0.000 0.961 274 L HN 0.000 nan 8.230 nan 0.000 0.502