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 1qaz_1_A DATA FIRST_RESID 4 DATA SEQUENCE GSHPFDQAVV KDPTASYVDV KARRTFLQSG QLDDRLKAAL PKEYDcTTEA DATA SEQUENCE TPNPQQGEMV IPRRYLSGNH GPVNPDYEPV VTLYRDFEKI SATLGNLYVA DATA SEQUENCE TGKPVYATcL LNMLDKWAKA DALLNYDPKS QSWYQVEWSA ATAAFALSTM DATA SEQUENCE MAEPNVDTAQ RERVVKWLNR VARHQTSFPG GDTSCCNNHS YWRGQEATII DATA SEQUENCE GVISKDDELF RWGLGRYVQA MGLINEDGSF VHEMTRHEQS LHYQNYAMLP DATA SEQUENCE LTMIAETASR QGIDLYAYKE NGRDIHSARK FVFAAVKNPD LIKKYASEPQ DATA SEQUENCE DTRAFKPGRG DLNWIEYQRA RFGFADELGF MTVPIFDPRT GGSATLLAYK DATA SEQUENCE P 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.991 3.960 0.052 0.000 0.244 4 G C 0.000 174.978 174.900 0.129 0.000 0.946 4 G CA 0.000 45.198 45.100 0.164 0.000 0.502 5 S N 0.525 116.236 115.700 0.018 0.000 3.896 5 S HA -0.012 4.489 4.470 0.052 0.000 0.589 5 S C -0.492 174.149 174.600 0.069 0.000 0.691 5 S CA 0.965 59.158 58.200 -0.011 0.000 1.396 5 S CB -1.932 61.283 63.200 0.025 0.000 0.831 5 S HN 1.887 nan 8.310 nan 0.000 0.800 6 H N -1.400 117.659 119.070 -0.019 0.000 3.037 6 H HA 0.651 5.238 4.556 0.053 0.000 0.355 6 H C -2.498 172.792 175.328 -0.063 0.000 1.263 6 H CA -1.621 54.409 56.048 -0.030 0.000 1.129 6 H CB 0.355 30.094 29.762 -0.040 0.000 1.861 6 H HN -0.017 nan 8.280 nan 0.000 0.546 7 P HA -0.200 nan 4.420 nan 0.000 0.219 7 P C -0.000 176.971 177.300 -0.547 0.000 1.145 7 P CA 1.454 64.364 63.100 -0.315 0.000 0.813 7 P CB -0.015 31.433 31.700 -0.419 0.000 0.771 8 F N 0.019 119.929 119.950 -0.066 0.000 2.668 8 F HA 0.109 4.667 4.527 0.052 0.000 0.301 8 F C 1.356 177.047 175.800 -0.182 0.000 1.106 8 F CA -0.459 57.502 58.000 -0.065 0.000 1.289 8 F CB -0.352 38.632 39.000 -0.026 0.000 1.006 8 F HN -0.124 nan 8.300 nan 0.000 0.535 9 D N -0.724 119.419 120.400 -0.428 0.000 2.352 9 D HA -0.100 4.571 4.640 0.052 0.000 0.232 9 D C 1.281 177.509 176.300 -0.120 0.000 1.055 9 D CA 0.659 54.403 54.000 -0.427 0.000 0.891 9 D CB 0.037 40.474 40.800 -0.606 0.000 0.897 9 D HN 0.218 nan 8.370 nan 0.000 0.529 10 Q N -0.219 119.550 119.800 -0.052 0.000 2.171 10 Q HA 0.354 4.725 4.340 0.052 0.000 0.218 10 Q C 0.100 176.147 176.000 0.077 0.000 0.822 10 Q CA -0.258 55.548 55.803 0.006 0.000 0.987 10 Q CB 1.192 29.919 28.738 -0.018 0.000 1.144 10 Q HN 0.366 nan 8.270 nan 0.000 0.494 11 A N 0.507 123.413 122.820 0.143 0.000 2.507 11 A HA 0.322 4.673 4.320 0.052 0.000 0.235 11 A C 0.115 177.878 177.584 0.298 0.000 1.070 11 A CA 0.211 52.402 52.037 0.256 0.000 0.768 11 A CB 0.455 19.656 19.000 0.336 0.000 1.011 11 A HN 0.047 nan 8.150 nan 0.000 0.502 12 V N 1.804 121.874 119.914 0.261 0.000 2.914 12 V HA 0.361 4.512 4.120 0.052 0.000 0.314 12 V C -0.204 175.846 176.094 -0.075 0.000 1.084 12 V CA -0.683 61.687 62.300 0.118 0.000 0.963 12 V CB 2.081 33.940 31.823 0.061 0.000 1.025 12 V HN 0.655 nan 8.190 nan 0.000 0.432 13 V N 3.276 123.030 119.914 -0.268 0.000 2.408 13 V HA 0.200 4.351 4.120 0.052 0.000 0.267 13 V C 1.077 177.043 176.094 -0.214 0.000 1.047 13 V CA 0.068 62.074 62.300 -0.491 0.000 0.937 13 V CB 0.922 32.465 31.823 -0.468 0.000 0.999 13 V HN 0.977 nan 8.190 nan 0.000 0.472 14 K N 3.545 123.843 120.400 -0.169 0.000 2.067 14 K HA 0.004 4.355 4.320 0.052 0.000 0.203 14 K C 0.332 176.894 176.600 -0.065 0.000 1.048 14 K CA 1.020 57.262 56.287 -0.076 0.000 0.954 14 K CB 0.330 32.809 32.500 -0.036 0.000 0.737 14 K HN 0.675 nan 8.250 nan 0.000 0.444 15 D N -0.062 120.292 120.400 -0.077 0.000 2.476 15 D HA 0.174 4.845 4.640 0.052 0.000 0.251 15 D C -2.107 174.162 176.300 -0.052 0.000 1.291 15 D CA -2.320 51.652 54.000 -0.046 0.000 0.939 15 D CB 1.974 42.764 40.800 -0.018 0.000 1.221 15 D HN -0.067 nan 8.370 nan 0.000 0.567 16 P HA -0.131 nan 4.420 nan 0.000 0.226 16 P C 0.893 178.198 177.300 0.009 0.000 1.146 16 P CA 1.049 64.132 63.100 -0.028 0.000 0.773 16 P CB 0.068 31.755 31.700 -0.022 0.000 0.772 17 T N -5.013 109.551 114.554 0.017 0.000 3.069 17 T HA 0.435 4.817 4.350 0.052 0.000 0.252 17 T C 1.769 176.498 174.700 0.048 0.000 1.053 17 T CA 0.385 62.508 62.100 0.039 0.000 0.964 17 T CB -0.402 68.489 68.868 0.038 0.000 1.005 17 T HN -0.036 nan 8.240 nan 0.000 0.532 18 A N 1.305 124.149 122.820 0.039 0.000 1.972 18 A HA 0.312 4.663 4.320 0.052 0.000 0.219 18 A C 1.557 179.182 177.584 0.067 0.000 1.169 18 A CA 1.137 53.201 52.037 0.045 0.000 0.635 18 A CB -1.012 18.009 19.000 0.035 0.000 0.810 18 A HN 0.971 nan 8.150 nan 0.000 0.446 19 S N -2.926 112.838 115.700 0.108 0.000 3.387 19 S HA -0.290 4.211 4.470 0.052 0.000 0.633 19 S C 0.583 175.326 174.600 0.237 0.000 2.641 19 S CA 1.530 59.837 58.200 0.178 0.000 2.931 19 S CB -1.612 61.637 63.200 0.081 0.000 0.327 19 S HN 1.702 nan 8.310 nan 0.000 1.716 20 Y N -0.119 120.268 120.300 0.144 0.000 2.500 20 Y HA 0.680 5.261 4.550 0.053 0.000 0.246 20 Y C 0.282 176.236 175.900 0.090 0.000 1.146 20 Y CA 0.241 58.406 58.100 0.109 0.000 1.230 20 Y CB -0.044 38.475 38.460 0.099 0.000 1.214 20 Y HN 0.751 nan 8.280 nan 0.000 0.526 21 V N -3.203 116.579 119.914 -0.220 0.000 3.206 21 V HA 0.406 4.557 4.120 0.052 0.000 0.305 21 V C -1.397 174.644 176.094 -0.088 0.000 1.257 21 V CA -1.147 61.060 62.300 -0.154 0.000 1.057 21 V CB 2.119 33.791 31.823 -0.252 0.000 1.075 21 V HN 0.056 nan 8.190 nan 0.000 0.443 22 D N 0.757 121.131 120.400 -0.043 0.000 2.411 22 D HA 0.359 5.031 4.640 0.052 0.000 0.225 22 D C 1.018 177.302 176.300 -0.027 0.000 1.156 22 D CA 0.072 54.059 54.000 -0.022 0.000 0.874 22 D CB 1.721 42.515 40.800 -0.011 0.000 1.034 22 D HN 0.426 nan 8.370 nan 0.000 0.502 23 V N 5.097 124.997 119.914 -0.024 0.000 2.255 23 V HA -0.254 3.897 4.120 0.052 0.000 0.247 23 V C 2.535 178.617 176.094 -0.020 0.000 1.051 23 V CA 1.313 63.601 62.300 -0.020 0.000 1.018 23 V CB -0.303 31.533 31.823 0.022 0.000 0.641 23 V HN 0.510 nan 8.190 nan 0.000 0.445 24 K N 0.467 120.864 120.400 -0.006 0.000 2.009 24 K HA -0.168 4.184 4.320 0.052 0.000 0.210 24 K C 2.324 178.923 176.600 -0.000 0.000 1.049 24 K CA 1.877 58.160 56.287 -0.006 0.000 0.929 24 K CB -0.996 31.507 32.500 0.005 0.000 0.714 24 K HN 0.490 nan 8.250 nan 0.000 0.440 25 A N 1.394 124.217 122.820 0.005 0.000 1.877 25 A HA -0.194 4.157 4.320 0.052 0.000 0.216 25 A C 2.291 179.900 177.584 0.042 0.000 1.186 25 A CA 1.907 53.953 52.037 0.015 0.000 0.620 25 A CB -0.399 18.600 19.000 -0.002 0.000 0.822 25 A HN 0.206 nan 8.150 nan 0.000 0.443 26 R N -0.055 120.466 120.500 0.035 0.000 2.075 26 R HA -0.061 4.310 4.340 0.052 0.000 0.232 26 R C 2.291 178.639 176.300 0.080 0.000 1.126 26 R CA 1.836 57.984 56.100 0.081 0.000 0.963 26 R CB -0.576 29.749 30.300 0.043 0.000 0.858 26 R HN 0.561 nan 8.270 nan 0.000 0.435 27 R N -0.723 119.785 120.500 0.013 0.000 2.083 27 R HA -0.122 4.249 4.340 0.052 0.000 0.237 27 R C 1.629 177.922 176.300 -0.012 0.000 1.137 27 R CA 2.182 58.267 56.100 -0.026 0.000 0.951 27 R CB -0.503 29.756 30.300 -0.068 0.000 0.851 27 R HN 0.263 nan 8.270 nan 0.000 0.434 28 T N 0.522 115.086 114.554 0.017 0.000 2.720 28 T HA -0.189 4.193 4.350 0.052 0.000 0.268 28 T C 1.322 176.057 174.700 0.058 0.000 1.037 28 T CA 1.646 63.762 62.100 0.027 0.000 1.144 28 T CB -0.354 68.536 68.868 0.037 0.000 0.864 28 T HN 0.372 nan 8.240 nan 0.000 0.444 29 F N 1.324 121.249 119.950 -0.041 0.000 2.186 29 F HA 0.029 4.586 4.527 0.051 0.000 0.299 29 F C 1.849 177.626 175.800 -0.038 0.000 1.090 29 F CA 0.958 58.932 58.000 -0.043 0.000 1.307 29 F CB -0.240 38.728 39.000 -0.052 0.000 1.019 29 F HN 0.033 nan 8.300 nan 0.000 0.489 30 L N 0.024 121.092 121.223 -0.258 0.000 2.141 30 L HA -0.205 4.167 4.340 0.052 0.000 0.209 30 L C 2.391 179.110 176.870 -0.252 0.000 1.094 30 L CA 1.325 55.965 54.840 -0.333 0.000 0.763 30 L CB -0.715 41.259 42.059 -0.142 0.000 0.908 30 L HN 0.280 nan 8.230 nan 0.000 0.437 31 Q N -0.996 118.709 119.800 -0.158 0.000 2.089 31 Q HA -0.071 4.300 4.340 0.052 0.000 0.195 31 Q C 2.395 178.328 176.000 -0.111 0.000 0.963 31 Q CA 1.463 57.199 55.803 -0.112 0.000 0.834 31 Q CB 0.142 28.838 28.738 -0.069 0.000 0.906 31 Q HN 0.398 nan 8.270 nan 0.000 0.452 32 S N 0.532 116.172 115.700 -0.099 0.000 2.317 32 S HA 0.026 4.528 4.470 0.052 0.000 0.212 32 S C 1.149 175.694 174.600 -0.091 0.000 1.030 32 S CA 0.448 58.608 58.200 -0.067 0.000 0.970 32 S CB -0.817 62.374 63.200 -0.014 0.000 0.928 32 S HN 0.514 nan 8.310 nan 0.000 0.451 33 G N 1.004 109.732 108.800 -0.121 0.000 2.846 33 G HA2 0.074 4.065 3.960 0.052 0.000 0.257 33 G HA3 0.074 4.065 3.960 0.052 0.000 0.257 33 G C -0.500 174.301 174.900 -0.166 0.000 1.253 33 G CA -0.209 44.823 45.100 -0.113 0.000 0.918 33 G HN 0.422 nan 8.290 nan 0.000 0.597 34 Q N -0.152 119.607 119.800 -0.068 0.000 2.430 34 Q HA 0.331 4.702 4.340 0.052 0.000 0.245 34 Q C -0.271 175.699 176.000 -0.049 0.000 1.021 34 Q CA -0.253 55.519 55.803 -0.052 0.000 0.867 34 Q CB 1.209 29.948 28.738 0.000 0.000 1.210 34 Q HN 0.334 nan 8.270 nan 0.000 0.487 35 L N 2.955 124.107 121.223 -0.118 0.000 2.349 35 L HA 0.258 4.629 4.340 0.052 0.000 0.275 35 L C 0.604 177.475 176.870 0.001 0.000 1.115 35 L CA -0.733 54.053 54.840 -0.088 0.000 0.820 35 L CB 0.290 42.263 42.059 -0.143 0.000 1.135 35 L HN 0.596 nan 8.230 nan 0.000 0.445 36 D N 0.546 120.986 120.400 0.067 0.000 2.478 36 D HA 0.043 4.714 4.640 0.052 0.000 0.269 36 D C 0.263 176.601 176.300 0.064 0.000 1.232 36 D CA -0.544 53.501 54.000 0.076 0.000 1.059 36 D CB 0.642 41.516 40.800 0.123 0.000 1.104 36 D HN 0.495 nan 8.370 nan 0.000 0.566 37 D N -1.032 119.397 120.400 0.048 0.000 2.190 37 D HA -0.147 4.524 4.640 0.052 0.000 0.200 37 D C 2.025 178.336 176.300 0.019 0.000 0.992 37 D CA 1.320 55.334 54.000 0.024 0.000 0.854 37 D CB 0.112 40.920 40.800 0.013 0.000 0.936 37 D HN 0.298 nan 8.370 nan 0.000 0.462 38 R N -0.073 120.450 120.500 0.039 0.000 2.066 38 R HA 0.006 4.377 4.340 0.052 0.000 0.232 38 R C 2.192 178.507 176.300 0.024 0.000 1.131 38 R CA 0.716 56.809 56.100 -0.012 0.000 0.955 38 R CB -0.225 30.015 30.300 -0.099 0.000 0.851 38 R HN 0.206 nan 8.270 nan 0.000 0.432 39 L N 0.563 121.866 121.223 0.133 0.000 2.141 39 L HA -0.159 4.212 4.340 0.052 0.000 0.209 39 L C 2.278 179.166 176.870 0.029 0.000 1.094 39 L CA 1.296 56.209 54.840 0.121 0.000 0.763 39 L CB -0.169 41.989 42.059 0.165 0.000 0.908 39 L HN 0.190 nan 8.230 nan 0.000 0.437 40 K N -0.210 120.196 120.400 0.010 0.000 2.032 40 K HA -0.194 4.157 4.320 0.052 0.000 0.209 40 K C 2.059 178.648 176.600 -0.020 0.000 1.048 40 K CA 1.554 57.831 56.287 -0.016 0.000 0.927 40 K CB -0.259 32.232 32.500 -0.015 0.000 0.712 40 K HN 0.301 nan 8.250 nan 0.000 0.441 41 A N 0.893 123.702 122.820 -0.018 0.000 2.067 41 A HA -0.044 4.307 4.320 0.052 0.000 0.219 41 A C 2.075 179.638 177.584 -0.034 0.000 1.158 41 A CA 1.655 53.675 52.037 -0.029 0.000 0.661 41 A CB -0.337 18.644 19.000 -0.032 0.000 0.801 41 A HN 0.351 nan 8.150 nan 0.000 0.452 42 A N -0.964 121.843 122.820 -0.022 0.000 2.238 42 A HA 0.451 4.802 4.320 0.052 0.000 0.210 42 A C 0.771 178.344 177.584 -0.019 0.000 1.179 42 A CA -0.296 51.730 52.037 -0.017 0.000 0.827 42 A CB -0.243 18.762 19.000 0.007 0.000 0.856 42 A HN 0.394 nan 8.150 nan 0.000 0.488 43 L N 2.610 123.817 121.223 -0.027 0.000 2.462 43 L HA 0.176 4.548 4.340 0.052 0.000 0.272 43 L C -1.762 175.079 176.870 -0.048 0.000 1.166 43 L CA -1.404 53.415 54.840 -0.035 0.000 0.880 43 L CB 0.600 42.635 42.059 -0.041 0.000 1.142 43 L HN 0.235 nan 8.230 nan 0.000 0.473 44 P HA 0.058 nan 4.420 nan 0.000 0.275 44 P C -1.007 176.262 177.300 -0.052 0.000 1.227 44 P CA -0.559 62.498 63.100 -0.072 0.000 0.781 44 P CB 0.946 32.601 31.700 -0.075 0.000 0.906 45 K N 3.503 123.881 120.400 -0.038 0.000 2.312 45 K HA 0.108 4.460 4.320 0.052 0.000 0.287 45 K C -0.030 176.623 176.600 0.088 0.000 1.062 45 K CA -0.113 56.179 56.287 0.009 0.000 0.934 45 K CB 0.467 32.963 32.500 -0.007 0.000 1.027 45 K HN 0.435 nan 8.250 nan 0.000 0.478 46 E N 3.331 123.591 120.200 0.099 0.000 2.390 46 E HA 0.081 4.462 4.350 0.052 0.000 0.261 46 E C -0.739 176.041 176.600 0.300 0.000 1.076 46 E CA 0.002 56.513 56.400 0.183 0.000 0.905 46 E CB 0.563 30.368 29.700 0.175 0.000 0.984 46 E HN 0.551 nan 8.360 nan 0.000 0.427 47 Y N -1.600 118.812 120.300 0.187 0.000 2.656 47 Y HA 0.291 4.872 4.550 0.052 0.000 0.334 47 Y C -1.211 174.783 175.900 0.157 0.000 1.179 47 Y CA -1.522 56.658 58.100 0.133 0.000 1.050 47 Y CB 0.987 39.501 38.460 0.089 0.000 1.308 47 Y HN 0.266 nan 8.280 nan 0.000 0.456 48 D N 1.692 122.133 120.400 0.068 0.000 2.483 48 D HA 0.168 4.839 4.640 0.052 0.000 0.220 48 D C 0.927 177.195 176.300 -0.054 0.000 1.173 48 D CA -0.280 53.685 54.000 -0.058 0.000 0.964 48 D CB 0.320 41.126 40.800 0.009 0.000 1.046 48 D HN 0.825 nan 8.370 nan 0.000 0.517 49 c N 1.256 119.673 118.600 -0.306 0.000 2.456 49 c HA -0.045 4.556 4.570 0.052 0.000 0.279 49 c C 2.310 176.387 174.090 -0.022 0.000 1.427 49 c CA 0.691 56.935 56.329 -0.141 0.000 1.778 49 c CB -1.628 40.715 42.510 -0.278 0.000 1.842 49 c HN 0.635 nan 8.230 nan 0.000 0.531 50 T N -0.863 113.651 114.554 -0.067 0.000 3.035 50 T HA -0.078 4.303 4.350 0.052 0.000 0.268 50 T C 1.307 176.010 174.700 0.006 0.000 1.109 50 T CA 1.928 64.007 62.100 -0.035 0.000 1.119 50 T CB -0.870 67.960 68.868 -0.063 0.000 0.900 50 T HN 0.759 nan 8.240 nan 0.000 0.503 51 T N -1.280 113.290 114.554 0.027 0.000 3.129 51 T HA 0.355 4.737 4.350 0.052 0.000 0.267 51 T C 0.018 174.758 174.700 0.066 0.000 1.018 51 T CA -0.646 61.477 62.100 0.039 0.000 0.903 51 T CB 0.025 68.913 68.868 0.033 0.000 1.067 51 T HN 0.434 nan 8.240 nan 0.000 0.549 52 E N 1.295 121.553 120.200 0.096 0.000 2.176 52 E HA 0.638 5.019 4.350 0.052 0.000 0.267 52 E C -0.613 176.054 176.600 0.111 0.000 0.893 52 E CA -0.847 55.625 56.400 0.120 0.000 0.761 52 E CB 2.064 31.884 29.700 0.200 0.000 1.133 52 E HN 0.447 nan 8.360 nan 0.000 0.409 53 A N 2.489 125.363 122.820 0.089 0.000 2.351 53 A HA 0.471 4.822 4.320 0.052 0.000 0.257 53 A C 0.378 178.026 177.584 0.107 0.000 1.087 53 A CA -0.296 51.794 52.037 0.088 0.000 0.798 53 A CB 0.520 19.559 19.000 0.066 0.000 1.033 53 A HN 0.628 nan 8.150 nan 0.000 0.488 54 T N -0.634 113.997 114.554 0.128 0.000 2.940 54 T HA 0.713 5.094 4.350 0.052 0.000 0.288 54 T C -2.896 171.921 174.700 0.195 0.000 1.045 54 T CA -2.052 60.144 62.100 0.160 0.000 1.018 54 T CB 0.887 69.863 68.868 0.179 0.000 1.151 54 T HN 0.374 nan 8.240 nan 0.000 0.529 55 P HA 0.174 nan 4.420 nan 0.000 0.264 55 P C -0.715 176.793 177.300 0.347 0.000 1.179 55 P CA 0.063 63.327 63.100 0.273 0.000 0.763 55 P CB 0.111 32.020 31.700 0.348 0.000 0.806 56 N N 2.484 121.248 118.700 0.106 0.000 2.456 56 N HA 0.376 5.147 4.740 0.052 0.000 0.296 56 N C -2.417 172.815 175.510 -0.464 0.000 1.102 56 N CA -1.638 51.353 53.050 -0.098 0.000 0.924 56 N CB 0.455 38.877 38.487 -0.108 0.000 1.186 56 N HN 0.345 nan 8.380 nan 0.000 0.492 57 P HA -0.003 nan 4.420 nan 0.000 0.271 57 P C -1.056 175.877 177.300 -0.612 0.000 1.218 57 P CA -0.073 62.249 63.100 -1.297 0.000 0.780 57 P CB 0.652 31.501 31.700 -1.417 0.000 0.901 58 Q N 1.241 120.757 119.800 -0.472 0.000 2.311 58 Q HA 0.082 4.453 4.340 0.052 0.000 0.272 58 Q C 0.104 175.995 176.000 -0.183 0.000 1.012 58 Q CA 0.103 55.770 55.803 -0.227 0.000 0.891 58 Q CB 0.301 28.985 28.738 -0.089 0.000 1.201 58 Q HN 0.345 nan 8.270 nan 0.000 0.391 59 Q N 1.011 120.731 119.800 -0.134 0.000 2.235 59 Q HA 0.468 4.839 4.340 0.052 0.000 0.250 59 Q C 0.361 176.328 176.000 -0.055 0.000 0.909 59 Q CA 1.234 56.975 55.803 -0.103 0.000 0.910 59 Q CB 1.388 30.068 28.738 -0.097 0.000 1.223 59 Q HN 0.801 nan 8.270 nan 0.000 0.432 60 G N 2.594 111.370 108.800 -0.039 0.000 2.520 60 G HA2 -0.280 3.711 3.960 0.052 0.000 0.248 60 G HA3 -0.280 3.711 3.960 0.052 0.000 0.248 60 G C -0.430 174.478 174.900 0.014 0.000 1.161 60 G CA -0.017 45.074 45.100 -0.014 0.000 0.946 60 G HN 0.709 nan 8.290 nan 0.000 0.565 61 E N 0.380 120.594 120.200 0.024 0.000 2.373 61 E HA 0.462 4.843 4.350 0.052 0.000 0.263 61 E C 0.465 177.111 176.600 0.077 0.000 1.073 61 E CA -0.454 55.979 56.400 0.055 0.000 0.894 61 E CB 0.495 30.219 29.700 0.040 0.000 1.008 61 E HN 0.533 nan 8.360 nan 0.000 0.420 62 M N 4.920 124.599 119.600 0.133 0.000 2.063 62 M HA 0.283 4.794 4.480 0.052 0.000 0.348 62 M C -1.810 174.554 176.300 0.105 0.000 1.180 62 M CA -0.552 54.830 55.300 0.137 0.000 1.059 62 M CB 0.657 33.365 32.600 0.180 0.000 1.544 62 M HN 0.198 nan 8.290 nan 0.000 0.447 63 V N 6.565 126.529 119.914 0.083 0.000 2.531 63 V HA 0.499 4.650 4.120 0.052 0.000 0.301 63 V C -0.346 175.791 176.094 0.071 0.000 1.034 63 V CA -0.830 61.508 62.300 0.063 0.000 0.865 63 V CB 1.966 33.820 31.823 0.052 0.000 0.995 63 V HN 0.672 nan 8.190 nan 0.000 0.424 64 I N 6.132 126.737 120.570 0.057 0.000 2.330 64 I HA 0.428 4.629 4.170 0.052 0.000 0.289 64 I C -2.144 174.047 176.117 0.124 0.000 1.001 64 I CA -2.463 58.887 61.300 0.084 0.000 1.193 64 I CB 1.394 39.429 38.000 0.059 0.000 1.345 64 I HN 0.431 nan 8.210 nan 0.000 0.461 65 P HA 0.243 nan 4.420 nan 0.000 0.269 65 P C -0.095 177.339 177.300 0.224 0.000 1.215 65 P CA -0.416 62.783 63.100 0.165 0.000 0.780 65 P CB 0.579 32.376 31.700 0.161 0.000 0.898 66 R N 1.044 121.611 120.500 0.111 0.000 2.694 66 R HA 0.144 4.515 4.340 0.052 0.000 0.268 66 R C 1.598 177.827 176.300 -0.118 0.000 1.061 66 R CA -0.221 55.895 56.100 0.028 0.000 1.133 66 R CB 0.329 30.644 30.300 0.025 0.000 1.020 66 R HN 0.487 nan 8.270 nan 0.000 0.475 67 R N 0.984 121.209 120.500 -0.458 0.000 2.115 67 R HA -0.039 4.332 4.340 0.052 0.000 0.226 67 R C -0.177 175.647 176.300 -0.793 0.000 1.100 67 R CA 1.244 56.738 56.100 -1.011 0.000 0.980 67 R CB 0.267 29.768 30.300 -1.332 0.000 0.875 67 R HN 0.481 nan 8.270 nan 0.000 0.445 68 Y N -0.911 119.300 120.300 -0.149 0.000 2.509 68 Y HA 0.214 4.794 4.550 0.050 0.000 0.341 68 Y C 0.982 176.843 175.900 -0.064 0.000 1.038 68 Y CA -0.919 57.123 58.100 -0.097 0.000 1.089 68 Y CB 1.419 39.813 38.460 -0.111 0.000 1.241 68 Y HN -0.228 nan 8.280 nan 0.000 0.468 69 L N 0.407 121.692 121.223 0.102 0.000 2.127 69 L HA -0.117 4.254 4.340 0.052 0.000 0.211 69 L C 0.269 177.161 176.870 0.037 0.000 1.089 69 L CA 1.414 56.285 54.840 0.050 0.000 0.757 69 L CB -0.223 41.856 42.059 0.034 0.000 0.899 69 L HN 0.462 nan 8.230 nan 0.000 0.434 70 S N -1.794 113.924 115.700 0.029 0.000 2.566 70 S HA 0.586 5.087 4.470 0.052 0.000 0.273 70 S C -0.019 174.533 174.600 -0.081 0.000 1.157 70 S CA -0.122 58.067 58.200 -0.019 0.000 0.938 70 S CB 1.774 64.947 63.200 -0.045 0.000 1.087 70 S HN 0.548 nan 8.310 nan 0.000 0.474 71 G N 3.840 112.608 108.800 -0.054 0.000 2.598 71 G HA2 -0.276 3.715 3.960 0.052 0.000 0.244 71 G HA3 -0.276 3.715 3.960 0.052 0.000 0.244 71 G C 0.199 175.049 174.900 -0.083 0.000 1.302 71 G CA 0.504 45.551 45.100 -0.088 0.000 0.903 71 G HN 1.062 nan 8.290 nan 0.000 0.575 72 N N -0.220 118.393 118.700 -0.143 0.000 2.280 72 N HA 0.384 5.155 4.740 0.052 0.000 0.192 72 N C 0.566 175.667 175.510 -0.682 0.000 1.109 72 N CA 1.204 54.153 53.050 -0.169 0.000 0.855 72 N CB 0.123 38.606 38.487 -0.006 0.000 0.974 72 N HN 1.314 nan 8.380 nan 0.000 0.482 73 H N -4.504 113.921 119.070 -1.075 0.000 2.950 73 H HA 0.715 5.306 4.556 0.059 0.000 0.272 73 H C 0.505 175.404 175.328 -0.715 0.000 1.495 73 H CA -0.792 54.515 56.048 -1.236 0.000 1.183 73 H CB 0.683 30.148 29.762 -0.494 0.000 1.867 73 H HN 0.118 nan 8.280 nan 0.000 0.597 74 G N -0.454 108.149 108.800 -0.328 0.000 2.498 74 G HA2 -0.185 3.806 3.960 0.052 0.000 0.245 74 G HA3 -0.185 3.806 3.960 0.052 0.000 0.245 74 G C -2.292 172.663 174.900 0.091 0.000 1.204 74 G CA -0.518 44.511 45.100 -0.118 0.000 0.933 74 G HN 0.782 nan 8.290 nan 0.000 0.574 75 P HA 0.411 nan 4.420 nan 0.000 0.264 75 P C 0.407 177.791 177.300 0.140 0.000 1.193 75 P CA 0.327 63.477 63.100 0.082 0.000 0.763 75 P CB 0.892 32.613 31.700 0.036 0.000 0.810 76 V N 0.524 120.491 119.914 0.089 0.000 2.743 76 V HA 0.483 4.634 4.120 0.052 0.000 0.301 76 V C 0.213 176.308 176.094 0.003 0.000 1.057 76 V CA -0.966 61.341 62.300 0.011 0.000 1.006 76 V CB 1.569 33.368 31.823 -0.039 0.000 1.024 76 V HN 0.370 nan 8.190 nan 0.000 0.473 77 N N 4.764 123.444 118.700 -0.032 0.000 2.408 77 N HA 0.385 5.156 4.740 0.052 0.000 0.257 77 N C -1.201 174.340 175.510 0.052 0.000 1.064 77 N CA -2.267 50.793 53.050 0.017 0.000 0.952 77 N CB 1.321 39.819 38.487 0.020 0.000 1.093 77 N HN 0.603 nan 8.380 nan 0.000 0.490 78 P HA -0.032 nan 4.420 nan 0.000 0.230 78 P C -0.118 177.216 177.300 0.056 0.000 1.158 78 P CA 0.753 63.883 63.100 0.049 0.000 0.769 78 P CB 0.571 32.291 31.700 0.033 0.000 0.807 79 D N -1.506 118.934 120.400 0.067 0.000 2.323 79 D HA -0.093 4.579 4.640 0.052 0.000 0.209 79 D C 1.753 178.097 176.300 0.074 0.000 0.973 79 D CA 0.495 54.531 54.000 0.059 0.000 0.874 79 D CB -0.672 40.163 40.800 0.058 0.000 0.930 79 D HN 0.175 nan 8.370 nan 0.000 0.521 80 Y N 1.920 122.215 120.300 -0.009 0.000 2.089 80 Y HA -0.185 4.397 4.550 0.054 0.000 0.282 80 Y C 2.178 178.084 175.900 0.010 0.000 1.139 80 Y CA 1.781 59.876 58.100 -0.008 0.000 1.123 80 Y CB -0.116 38.311 38.460 -0.055 0.000 0.980 80 Y HN -0.139 nan 8.280 nan 0.000 0.493 81 E N 0.037 120.183 120.200 -0.089 0.000 2.085 81 E HA -0.195 4.186 4.350 0.052 0.000 0.194 81 E C -0.662 175.860 176.600 -0.129 0.000 0.994 81 E CA 1.907 58.220 56.400 -0.145 0.000 0.801 81 E CB -0.905 28.794 29.700 -0.002 0.000 0.743 81 E HN 0.466 nan 8.360 nan 0.000 0.453 82 P HA -0.102 nan 4.420 nan 0.000 0.220 82 P C 1.232 178.496 177.300 -0.059 0.000 1.148 82 P CA 0.991 64.061 63.100 -0.049 0.000 0.803 82 P CB 0.190 31.875 31.700 -0.025 0.000 0.782 83 V N 0.850 120.717 119.914 -0.079 0.000 2.379 83 V HA -0.136 4.015 4.120 0.052 0.000 0.243 83 V C 2.879 178.995 176.094 0.037 0.000 1.035 83 V CA 1.813 64.103 62.300 -0.016 0.000 1.035 83 V CB -1.175 30.658 31.823 0.018 0.000 0.673 83 V HN -0.007 nan 8.190 nan 0.000 0.457 84 V N -2.281 117.557 119.914 -0.126 0.000 2.626 84 V HA -0.192 3.959 4.120 0.052 0.000 0.252 84 V C 2.149 178.266 176.094 0.039 0.000 1.067 84 V CA 2.377 64.655 62.300 -0.036 0.000 1.081 84 V CB -1.504 30.135 31.823 -0.307 0.000 0.686 84 V HN 0.520 nan 8.190 nan 0.000 0.468 85 T N 1.128 115.669 114.554 -0.021 0.000 2.915 85 T HA 0.013 4.394 4.350 0.052 0.000 0.269 85 T C 1.844 176.568 174.700 0.039 0.000 1.071 85 T CA 1.531 63.639 62.100 0.013 0.000 1.132 85 T CB -0.249 68.613 68.868 -0.010 0.000 0.878 85 T HN 0.376 nan 8.240 nan 0.000 0.479 86 L N 0.035 121.259 121.223 0.002 0.000 2.056 86 L HA -0.052 4.319 4.340 0.052 0.000 0.207 86 L C 1.880 178.728 176.870 -0.037 0.000 1.078 86 L CA 2.004 56.808 54.840 -0.060 0.000 0.749 86 L CB -0.835 41.101 42.059 -0.206 0.000 0.901 86 L HN 0.351 nan 8.230 nan 0.000 0.433 87 Y N -0.224 120.182 120.300 0.175 0.000 2.286 87 Y HA -0.088 4.493 4.550 0.052 0.000 0.293 87 Y C 2.726 178.753 175.900 0.212 0.000 1.124 87 Y CA 0.645 58.878 58.100 0.222 0.000 1.178 87 Y CB -0.146 38.414 38.460 0.168 0.000 1.010 87 Y HN 0.100 nan 8.280 nan 0.000 0.536 88 R N 0.358 121.012 120.500 0.258 0.000 2.096 88 R HA -0.135 4.236 4.340 0.052 0.000 0.235 88 R C 1.323 177.712 176.300 0.149 0.000 1.127 88 R CA 1.376 57.574 56.100 0.163 0.000 0.968 88 R CB -0.707 29.650 30.300 0.095 0.000 0.861 88 R HN 0.400 nan 8.270 nan 0.000 0.440 89 D N -0.090 120.397 120.400 0.146 0.000 2.149 89 D HA -0.109 4.562 4.640 0.052 0.000 0.201 89 D C 1.624 178.013 176.300 0.149 0.000 0.972 89 D CA 0.592 54.667 54.000 0.124 0.000 0.835 89 D CB -0.316 40.548 40.800 0.106 0.000 0.966 89 D HN 0.105 nan 8.370 nan 0.000 0.476 90 F N 2.023 121.990 119.950 0.029 0.000 2.134 90 F HA -0.137 4.421 4.527 0.051 0.000 0.299 90 F C 2.042 177.822 175.800 -0.033 0.000 1.097 90 F CA 1.481 59.445 58.000 -0.060 0.000 1.264 90 F CB -0.053 38.827 39.000 -0.201 0.000 1.001 90 F HN -0.112 nan 8.300 nan 0.000 0.479 91 E N 0.085 120.319 120.200 0.057 0.000 2.072 91 E HA -0.212 4.169 4.350 0.052 0.000 0.191 91 E C 2.216 178.803 176.600 -0.021 0.000 0.985 91 E CA 1.097 57.477 56.400 -0.034 0.000 0.801 91 E CB -0.222 29.543 29.700 0.108 0.000 0.750 91 E HN 0.377 nan 8.360 nan 0.000 0.452 92 K N 0.735 121.174 120.400 0.065 0.000 2.097 92 K HA -0.103 4.248 4.320 0.052 0.000 0.205 92 K C 2.064 178.743 176.600 0.132 0.000 1.050 92 K CA 0.863 57.244 56.287 0.157 0.000 0.938 92 K CB 0.021 32.613 32.500 0.153 0.000 0.718 92 K HN 0.093 nan 8.250 nan 0.000 0.442 93 I N 0.182 120.777 120.570 0.042 0.000 2.353 93 I HA -0.226 3.975 4.170 0.052 0.000 0.248 93 I C 2.315 178.437 176.117 0.009 0.000 1.119 93 I CA 0.678 62.004 61.300 0.044 0.000 1.417 93 I CB -0.139 37.883 38.000 0.037 0.000 1.078 93 I HN 0.090 nan 8.210 nan 0.000 0.421 94 S N 0.632 116.248 115.700 -0.141 0.000 2.353 94 S HA -0.203 4.298 4.470 0.052 0.000 0.222 94 S C 2.240 176.840 174.600 0.000 0.000 1.035 94 S CA 1.653 59.749 58.200 -0.174 0.000 1.025 94 S CB -0.280 62.681 63.200 -0.398 0.000 0.902 94 S HN 0.537 nan 8.310 nan 0.000 0.440 95 A N 0.590 123.439 122.820 0.048 0.000 1.898 95 A HA -0.085 4.267 4.320 0.052 0.000 0.216 95 A C 2.321 180.061 177.584 0.260 0.000 1.181 95 A CA 2.063 54.182 52.037 0.137 0.000 0.620 95 A CB -1.317 17.710 19.000 0.045 0.000 0.819 95 A HN 0.496 nan 8.150 nan 0.000 0.442 96 T N 0.504 115.233 114.554 0.292 0.000 2.746 96 T HA -0.091 4.290 4.350 0.052 0.000 0.267 96 T C 1.788 176.574 174.700 0.143 0.000 1.039 96 T CA 1.501 63.733 62.100 0.219 0.000 1.142 96 T CB -0.359 68.595 68.868 0.143 0.000 0.866 96 T HN 0.361 nan 8.240 nan 0.000 0.444 97 L N 0.447 121.760 121.223 0.149 0.000 2.093 97 L HA 0.036 4.407 4.340 0.052 0.000 0.208 97 L C 2.977 179.936 176.870 0.147 0.000 1.085 97 L CA 1.173 56.093 54.840 0.135 0.000 0.755 97 L CB -0.859 41.297 42.059 0.161 0.000 0.904 97 L HN 0.350 nan 8.230 nan 0.000 0.435 98 G N -0.233 108.667 108.800 0.167 0.000 2.402 98 G HA2 -0.250 3.741 3.960 0.052 0.000 0.216 98 G HA3 -0.250 3.741 3.960 0.052 0.000 0.216 98 G C 1.327 176.359 174.900 0.220 0.000 1.162 98 G CA 0.791 46.022 45.100 0.218 0.000 0.777 98 G HN 0.428 nan 8.290 nan 0.000 0.539 99 N N -0.130 118.679 118.700 0.180 0.000 2.244 99 N HA 0.040 4.812 4.740 0.052 0.000 0.183 99 N C 2.136 177.665 175.510 0.033 0.000 1.016 99 N CA 0.243 53.376 53.050 0.137 0.000 0.866 99 N CB -0.055 38.540 38.487 0.181 0.000 0.980 99 N HN 0.231 nan 8.380 nan 0.000 0.430 100 L N -0.298 120.891 121.223 -0.057 0.000 2.179 100 L HA -0.128 4.243 4.340 0.052 0.000 0.208 100 L C 2.196 178.966 176.870 -0.168 0.000 1.096 100 L CA 0.752 55.413 54.840 -0.298 0.000 0.779 100 L CB -0.254 41.322 42.059 -0.805 0.000 0.922 100 L HN 0.248 nan 8.230 nan 0.000 0.443 101 Y N -0.441 119.829 120.300 -0.050 0.000 2.242 101 Y HA -0.204 4.376 4.550 0.052 0.000 0.291 101 Y C 2.299 178.230 175.900 0.053 0.000 1.137 101 Y CA 1.363 59.513 58.100 0.084 0.000 1.181 101 Y CB 0.096 38.627 38.460 0.118 0.000 0.989 101 Y HN -0.150 nan 8.280 nan 0.000 0.527 102 V N 0.292 120.165 119.914 -0.069 0.000 2.307 102 V HA -0.293 3.858 4.120 0.052 0.000 0.245 102 V C 2.588 178.598 176.094 -0.141 0.000 1.045 102 V CA 1.858 64.080 62.300 -0.129 0.000 1.024 102 V CB -1.340 30.481 31.823 -0.003 0.000 0.651 102 V HN 0.548 nan 8.190 nan 0.000 0.449 103 A N 0.246 123.011 122.820 -0.091 0.000 2.014 103 A HA -0.146 4.205 4.320 0.052 0.000 0.218 103 A C 2.370 179.899 177.584 -0.092 0.000 1.163 103 A CA 2.199 54.187 52.037 -0.082 0.000 0.652 103 A CB -0.539 18.422 19.000 -0.065 0.000 0.808 103 A HN 0.638 nan 8.150 nan 0.000 0.449 104 T N -5.911 108.585 114.554 -0.096 0.000 3.000 104 T HA 0.404 4.785 4.350 0.052 0.000 0.248 104 T C 1.523 176.178 174.700 -0.075 0.000 1.034 104 T CA 1.161 63.236 62.100 -0.042 0.000 1.060 104 T CB 0.099 69.008 68.868 0.069 0.000 0.983 104 T HN 1.636 nan 8.240 nan 0.000 0.482 105 G N 1.903 110.577 108.800 -0.211 0.000 2.162 105 G HA2 -0.264 3.727 3.960 0.052 0.000 0.260 105 G HA3 -0.264 3.727 3.960 0.052 0.000 0.260 105 G C -0.064 174.790 174.900 -0.077 0.000 0.976 105 G CA 0.283 45.197 45.100 -0.310 0.000 0.655 105 G HN 0.683 nan 8.290 nan 0.000 0.533 106 K N 0.560 121.016 120.400 0.093 0.000 2.312 106 K HA 0.344 4.695 4.320 0.052 0.000 0.287 106 K C -1.483 175.280 176.600 0.272 0.000 1.062 106 K CA -1.592 54.787 56.287 0.154 0.000 0.934 106 K CB 1.408 33.978 32.500 0.118 0.000 1.027 106 K HN -0.032 nan 8.250 nan 0.000 0.478 107 P HA -0.170 nan 4.420 nan 0.000 0.225 107 P C 1.253 178.572 177.300 0.031 0.000 1.148 107 P CA 0.415 63.616 63.100 0.169 0.000 0.779 107 P CB 0.262 32.021 31.700 0.099 0.000 0.780 108 V N -1.163 118.694 119.914 -0.095 0.000 2.332 108 V HA -0.282 3.869 4.120 0.052 0.000 0.248 108 V C 1.745 177.677 176.094 -0.271 0.000 1.055 108 V CA 1.945 64.096 62.300 -0.249 0.000 1.038 108 V CB -1.083 30.486 31.823 -0.424 0.000 0.651 108 V HN 0.047 nan 8.190 nan 0.000 0.450 109 Y N 0.663 120.982 120.300 0.031 0.000 2.352 109 Y HA 0.028 4.609 4.550 0.052 0.000 0.292 109 Y C 2.469 178.372 175.900 0.005 0.000 1.136 109 Y CA 1.127 59.240 58.100 0.023 0.000 1.227 109 Y CB -1.034 37.483 38.460 0.095 0.000 0.991 109 Y HN 0.337 nan 8.280 nan 0.000 0.545 110 A N -0.673 122.188 122.820 0.069 0.000 1.929 110 A HA -0.121 4.230 4.320 0.052 0.000 0.216 110 A C 2.287 179.842 177.584 -0.048 0.000 1.176 110 A CA 1.927 53.903 52.037 -0.102 0.000 0.628 110 A CB -1.063 17.749 19.000 -0.314 0.000 0.816 110 A HN 0.364 nan 8.150 nan 0.000 0.444 111 T N -0.644 113.888 114.554 -0.037 0.000 2.746 111 T HA -0.181 4.200 4.350 0.052 0.000 0.267 111 T C 1.914 176.610 174.700 -0.007 0.000 1.039 111 T CA 1.616 63.700 62.100 -0.027 0.000 1.142 111 T CB -0.636 68.209 68.868 -0.039 0.000 0.866 111 T HN 0.565 nan 8.240 nan 0.000 0.444 112 c N 0.840 119.437 118.600 -0.004 0.000 2.432 112 c HA 0.043 4.644 4.570 0.052 0.000 0.277 112 c C 2.638 176.758 174.090 0.050 0.000 1.249 112 c CA 0.218 56.562 56.329 0.025 0.000 1.725 112 c CB -1.300 41.229 42.510 0.032 0.000 2.028 112 c HN 0.485 nan 8.230 nan 0.000 0.477 113 L N 0.456 121.710 121.223 0.052 0.000 2.046 113 L HA -0.079 4.292 4.340 0.052 0.000 0.208 113 L C 2.276 179.171 176.870 0.043 0.000 1.077 113 L CA 1.774 56.639 54.840 0.043 0.000 0.747 113 L CB -0.567 41.514 42.059 0.035 0.000 0.896 113 L HN 0.308 nan 8.230 nan 0.000 0.432 114 L N -0.593 120.650 121.223 0.033 0.000 2.141 114 L HA -0.179 4.192 4.340 0.052 0.000 0.209 114 L C 2.231 179.132 176.870 0.053 0.000 1.094 114 L CA 0.823 55.689 54.840 0.043 0.000 0.763 114 L CB -0.679 41.394 42.059 0.022 0.000 0.908 114 L HN 0.369 nan 8.230 nan 0.000 0.437 115 N N -0.101 118.628 118.700 0.047 0.000 2.142 115 N HA -0.205 4.567 4.740 0.052 0.000 0.186 115 N C 1.798 177.360 175.510 0.086 0.000 1.023 115 N CA 1.366 54.448 53.050 0.054 0.000 0.852 115 N CB -0.182 38.331 38.487 0.044 0.000 0.998 115 N HN 0.319 nan 8.380 nan 0.000 0.424 116 M N 0.334 119.994 119.600 0.100 0.000 2.099 116 M HA -0.054 4.457 4.480 0.052 0.000 0.262 116 M C 1.596 178.007 176.300 0.185 0.000 1.067 116 M CA 1.337 56.728 55.300 0.152 0.000 1.124 116 M CB -0.008 32.657 32.600 0.109 0.000 1.353 116 M HN 0.022 nan 8.290 nan 0.000 0.410 117 L N -0.185 121.115 121.223 0.127 0.000 2.201 117 L HA -0.170 4.201 4.340 0.052 0.000 0.212 117 L C 1.923 178.831 176.870 0.063 0.000 1.105 117 L CA 0.909 55.840 54.840 0.150 0.000 0.775 117 L CB -0.900 41.288 42.059 0.215 0.000 0.913 117 L HN 0.364 nan 8.230 nan 0.000 0.440 118 D N 0.546 120.982 120.400 0.060 0.000 2.178 118 D HA -0.150 4.522 4.640 0.052 0.000 0.202 118 D C 2.115 178.394 176.300 -0.035 0.000 0.974 118 D CA 1.122 55.122 54.000 0.001 0.000 0.841 118 D CB 0.225 41.038 40.800 0.022 0.000 0.953 118 D HN 0.148 nan 8.370 nan 0.000 0.478 119 K N -0.807 119.625 120.400 0.053 0.000 2.057 119 K HA -0.136 4.215 4.320 0.052 0.000 0.207 119 K C 2.040 178.606 176.600 -0.058 0.000 1.049 119 K CA 1.019 57.323 56.287 0.028 0.000 0.931 119 K CB -0.208 32.357 32.500 0.109 0.000 0.714 119 K HN 0.255 nan 8.250 nan 0.000 0.440 120 W N 0.779 121.891 121.300 -0.314 0.000 2.436 120 W HA -0.016 4.674 4.660 0.051 0.000 0.284 120 W C 2.387 178.324 176.519 -0.970 0.000 1.225 120 W CA 0.985 58.025 57.345 -0.508 0.000 1.271 120 W CB -0.464 28.737 29.460 -0.431 0.000 1.114 120 W HN 0.110 nan 8.180 nan 0.000 0.559 121 A N 0.296 122.535 122.820 -0.968 0.000 1.897 121 A HA -0.161 4.190 4.320 0.052 0.000 0.215 121 A C 1.929 179.229 177.584 -0.473 0.000 1.181 121 A CA 1.513 52.856 52.037 -1.157 0.000 0.620 121 A CB -0.578 18.113 19.000 -0.515 0.000 0.821 121 A HN 0.245 nan 8.150 nan 0.000 0.443 122 K N -0.298 119.939 120.400 -0.270 0.000 2.209 122 K HA -0.008 4.343 4.320 0.052 0.000 0.204 122 K C 1.643 178.157 176.600 -0.143 0.000 1.048 122 K CA 0.974 57.173 56.287 -0.147 0.000 0.940 122 K CB -0.193 32.246 32.500 -0.101 0.000 0.729 122 K HN 0.428 nan 8.250 nan 0.000 0.451 123 A N 0.949 123.649 122.820 -0.199 0.000 2.307 123 A HA 0.017 4.369 4.320 0.052 0.000 0.218 123 A C -0.370 177.144 177.584 -0.116 0.000 1.228 123 A CA 0.043 51.977 52.037 -0.171 0.000 0.857 123 A CB 0.111 18.962 19.000 -0.248 0.000 0.897 123 A HN 0.255 nan 8.150 nan 0.000 0.495 124 D N -0.969 119.378 120.400 -0.088 0.000 2.751 124 D HA -0.172 4.499 4.640 0.052 0.000 0.233 124 D C 0.486 176.898 176.300 0.187 0.000 1.149 124 D CA 1.121 55.164 54.000 0.072 0.000 0.682 124 D CB -1.651 39.190 40.800 0.067 0.000 1.068 124 D HN 0.741 nan 8.370 nan 0.000 0.429 125 A N -0.476 122.450 122.820 0.176 0.000 2.406 125 A HA 0.464 4.816 4.320 0.052 0.000 0.243 125 A C 1.548 179.500 177.584 0.614 0.000 1.082 125 A CA 0.398 52.617 52.037 0.303 0.000 0.786 125 A CB 0.298 19.422 19.000 0.207 0.000 1.029 125 A HN 0.696 nan 8.150 nan 0.000 0.495 126 L N -0.719 120.787 121.223 0.473 0.000 4.040 126 L HA -0.246 4.125 4.340 0.052 0.000 0.410 126 L C 0.637 177.807 176.870 0.500 0.000 1.187 126 L CA 0.390 55.476 54.840 0.411 0.000 0.956 126 L CB -2.049 40.231 42.059 0.368 0.000 2.022 126 L HN 0.747 nan 8.230 nan 0.000 0.897 127 L N -1.803 119.721 121.223 0.503 0.000 2.694 127 L HA 0.274 4.645 4.340 0.052 0.000 0.228 127 L C 0.919 177.928 176.870 0.232 0.000 1.048 127 L CA 0.198 55.291 54.840 0.422 0.000 0.887 127 L CB 0.276 42.482 42.059 0.246 0.000 1.265 127 L HN 0.250 nan 8.230 nan 0.000 0.492 128 N N 0.880 119.712 118.700 0.220 0.000 2.469 128 N HA 0.449 5.221 4.740 0.052 0.000 0.253 128 N C -1.399 174.203 175.510 0.154 0.000 0.970 128 N CA -0.030 53.053 53.050 0.056 0.000 0.940 128 N CB 1.434 39.950 38.487 0.047 0.000 1.128 128 N HN 0.105 nan 8.380 nan 0.000 0.503 129 Y N -1.632 118.700 120.300 0.054 0.000 2.818 129 Y HA 0.349 4.931 4.550 0.053 0.000 0.341 129 Y C -1.423 174.424 175.900 -0.089 0.000 1.283 129 Y CA -1.425 56.667 58.100 -0.013 0.000 1.075 129 Y CB 0.657 39.109 38.460 -0.014 0.000 1.370 129 Y HN 0.079 nan 8.280 nan 0.000 0.448 130 D N 2.765 123.212 120.400 0.079 0.000 2.280 130 D HA 0.351 5.022 4.640 0.052 0.000 0.243 130 D C -1.701 174.508 176.300 -0.153 0.000 1.129 130 D CA -2.813 51.124 54.000 -0.105 0.000 0.848 130 D CB 1.744 42.492 40.800 -0.087 0.000 1.107 130 D HN 0.358 nan 8.370 nan 0.000 0.471 131 P HA -0.141 nan 4.420 nan 0.000 0.220 131 P C 0.559 177.405 177.300 -0.757 0.000 1.148 131 P CA 0.835 63.363 63.100 -0.954 0.000 0.803 131 P CB 0.381 31.010 31.700 -1.786 0.000 0.782 132 K N 0.298 120.411 120.400 -0.480 0.000 2.444 132 K HA 0.115 4.466 4.320 0.052 0.000 0.193 132 K C 1.325 177.778 176.600 -0.243 0.000 1.024 132 K CA 0.244 56.323 56.287 -0.347 0.000 1.077 132 K CB -0.048 32.306 32.500 -0.242 0.000 0.833 132 K HN 0.299 nan 8.250 nan 0.000 0.517 133 S N -0.459 115.106 115.700 -0.225 0.000 2.747 133 S HA 0.162 4.663 4.470 0.052 0.000 0.300 133 S C 1.077 175.545 174.600 -0.220 0.000 1.121 133 S CA -0.634 57.474 58.200 -0.152 0.000 0.995 133 S CB 1.935 65.087 63.200 -0.079 0.000 1.113 133 S HN -0.030 nan 8.310 nan 0.000 0.547 134 Q N 0.912 120.640 119.800 -0.119 0.000 2.439 134 Q HA 0.007 4.378 4.340 0.052 0.000 0.211 134 Q C 1.717 177.627 176.000 -0.150 0.000 0.978 134 Q CA 1.685 57.445 55.803 -0.072 0.000 0.897 134 Q CB -0.874 27.918 28.738 0.090 0.000 0.956 134 Q HN 0.718 nan 8.270 nan 0.000 0.483 135 S N -0.692 114.891 115.700 -0.194 0.000 2.423 135 S HA -0.101 4.400 4.470 0.052 0.000 0.231 135 S C 0.975 175.253 174.600 -0.537 0.000 1.014 135 S CA 0.749 58.751 58.200 -0.330 0.000 0.965 135 S CB -0.468 62.563 63.200 -0.280 0.000 0.785 135 S HN 0.665 nan 8.310 nan 0.000 0.495 136 W N 1.858 122.745 121.300 -0.688 0.000 2.358 136 W HA -0.144 4.547 4.660 0.051 0.000 0.303 136 W C 1.402 177.585 176.519 -0.560 0.000 1.208 136 W CA 0.997 57.942 57.345 -0.667 0.000 1.274 136 W CB -0.666 28.432 29.460 -0.604 0.000 1.138 136 W HN 0.312 nan 8.180 nan 0.000 0.515 137 Y N -0.032 119.965 120.300 -0.506 0.000 2.314 137 Y HA -0.128 4.455 4.550 0.055 0.000 0.293 137 Y C 2.497 177.841 175.900 -0.927 0.000 1.129 137 Y CA 1.654 59.223 58.100 -0.885 0.000 1.201 137 Y CB -1.541 36.461 38.460 -0.764 0.000 0.999 137 Y HN 0.035 nan 8.280 nan 0.000 0.541 138 Q N 0.328 119.915 119.800 -0.356 0.000 2.172 138 Q HA -0.073 4.298 4.340 0.052 0.000 0.200 138 Q C 2.092 177.938 176.000 -0.257 0.000 0.964 138 Q CA 1.225 56.904 55.803 -0.207 0.000 0.855 138 Q CB -0.441 28.102 28.738 -0.325 0.000 0.918 138 Q HN 0.297 nan 8.270 nan 0.000 0.444 139 V N 1.790 121.478 119.914 -0.378 0.000 2.358 139 V HA -0.264 3.887 4.120 0.052 0.000 0.246 139 V C 2.259 178.223 176.094 -0.215 0.000 1.047 139 V CA 2.188 64.328 62.300 -0.267 0.000 1.035 139 V CB -0.904 30.727 31.823 -0.320 0.000 0.658 139 V HN 0.658 nan 8.190 nan 0.000 0.452 140 E N -0.721 119.251 120.200 -0.378 0.000 2.153 140 E HA -0.262 4.119 4.350 0.052 0.000 0.194 140 E C 2.077 178.590 176.600 -0.144 0.000 0.988 140 E CA 1.766 57.974 56.400 -0.320 0.000 0.811 140 E CB -0.354 29.051 29.700 -0.493 0.000 0.746 140 E HN 0.667 nan 8.360 nan 0.000 0.466 141 W N 1.480 122.715 121.300 -0.108 0.000 2.441 141 W HA 0.129 4.820 4.660 0.051 0.000 0.302 141 W C 2.605 179.128 176.519 0.008 0.000 1.191 141 W CA 0.720 58.005 57.345 -0.100 0.000 1.327 141 W CB -0.903 28.446 29.460 -0.185 0.000 1.128 141 W HN 0.115 nan 8.180 nan 0.000 0.522 142 S N 0.416 116.281 115.700 0.275 0.000 2.387 142 S HA -0.027 4.474 4.470 0.052 0.000 0.226 142 S C 2.047 176.824 174.600 0.295 0.000 1.026 142 S CA 1.334 59.744 58.200 0.349 0.000 0.972 142 S CB -0.477 62.952 63.200 0.383 0.000 0.814 142 S HN 0.174 nan 8.310 nan 0.000 0.477 143 A N 1.512 124.409 122.820 0.129 0.000 1.898 143 A HA 0.195 4.546 4.320 0.052 0.000 0.216 143 A C 2.314 179.876 177.584 -0.037 0.000 1.181 143 A CA 1.548 53.593 52.037 0.013 0.000 0.620 143 A CB -0.955 17.990 19.000 -0.092 0.000 0.819 143 A HN 0.492 nan 8.150 nan 0.000 0.442 144 A N -0.880 121.923 122.820 -0.029 0.000 1.898 144 A HA -0.056 4.295 4.320 0.052 0.000 0.216 144 A C 2.289 179.808 177.584 -0.108 0.000 1.181 144 A CA 2.204 54.140 52.037 -0.168 0.000 0.620 144 A CB -1.290 17.701 19.000 -0.015 0.000 0.819 144 A HN 0.412 nan 8.150 nan 0.000 0.442 145 T N 0.473 115.099 114.554 0.120 0.000 2.720 145 T HA -0.091 4.290 4.350 0.052 0.000 0.268 145 T C 2.153 176.889 174.700 0.059 0.000 1.037 145 T CA 1.755 63.951 62.100 0.160 0.000 1.144 145 T CB -0.415 68.517 68.868 0.106 0.000 0.864 145 T HN 0.593 nan 8.240 nan 0.000 0.444 146 A N 1.089 123.909 122.820 -0.001 0.000 1.929 146 A HA 0.338 4.689 4.320 0.052 0.000 0.216 146 A C 2.610 180.201 177.584 0.012 0.000 1.176 146 A CA 1.514 53.530 52.037 -0.034 0.000 0.628 146 A CB -0.914 18.126 19.000 0.067 0.000 0.816 146 A HN 0.495 nan 8.150 nan 0.000 0.444 147 A N -0.902 121.887 122.820 -0.052 0.000 1.898 147 A HA 0.059 4.411 4.320 0.052 0.000 0.216 147 A C 1.884 179.438 177.584 -0.049 0.000 1.181 147 A CA 1.399 53.379 52.037 -0.095 0.000 0.620 147 A CB -0.719 18.144 19.000 -0.228 0.000 0.819 147 A HN 0.403 nan 8.150 nan 0.000 0.442 148 F N 0.375 120.326 119.950 0.003 0.000 2.095 148 F HA -0.148 4.410 4.527 0.051 0.000 0.298 148 F C 2.825 178.734 175.800 0.183 0.000 1.104 148 F CA 0.873 58.861 58.000 -0.020 0.000 1.232 148 F CB -0.872 37.965 39.000 -0.271 0.000 0.987 148 F HN 0.262 nan 8.300 nan 0.000 0.475 149 A N -0.482 122.522 122.820 0.307 0.000 1.898 149 A HA -0.137 4.214 4.320 0.052 0.000 0.216 149 A C 2.112 179.810 177.584 0.189 0.000 1.181 149 A CA 1.437 53.621 52.037 0.245 0.000 0.620 149 A CB -1.052 18.028 19.000 0.133 0.000 0.819 149 A HN 0.333 nan 8.150 nan 0.000 0.442 150 L N 0.840 122.142 121.223 0.133 0.000 2.156 150 L HA -0.086 4.285 4.340 0.052 0.000 0.208 150 L C 2.660 179.593 176.870 0.106 0.000 1.095 150 L CA 2.443 57.337 54.840 0.089 0.000 0.770 150 L CB -0.636 41.468 42.059 0.076 0.000 0.914 150 L HN 0.503 nan 8.230 nan 0.000 0.439 151 S N -1.859 113.941 115.700 0.167 0.000 2.419 151 S HA -0.205 4.296 4.470 0.052 0.000 0.235 151 S C 1.909 176.619 174.600 0.184 0.000 1.019 151 S CA 1.456 59.767 58.200 0.184 0.000 0.982 151 S CB -1.386 61.980 63.200 0.277 0.000 0.789 151 S HN 0.677 nan 8.310 nan 0.000 0.490 152 T N 0.119 114.801 114.554 0.214 0.000 3.085 152 T HA 0.173 4.554 4.350 0.052 0.000 0.263 152 T C 1.434 176.272 174.700 0.229 0.000 1.127 152 T CA 0.672 62.903 62.100 0.218 0.000 1.103 152 T CB -0.557 68.478 68.868 0.279 0.000 0.921 152 T HN 0.725 nan 8.240 nan 0.000 0.510 153 M N -1.533 118.097 119.600 0.050 0.000 2.496 153 M HA 0.506 5.017 4.480 0.052 0.000 0.330 153 M C 1.086 177.358 176.300 -0.046 0.000 1.133 153 M CA -0.417 54.798 55.300 -0.142 0.000 0.964 153 M CB 0.175 32.454 32.600 -0.536 0.000 1.401 153 M HN -0.079 nan 8.290 nan 0.000 0.520 154 M N 1.245 120.863 119.600 0.030 0.000 2.460 154 M HA 0.082 4.593 4.480 0.052 0.000 0.263 154 M C 1.827 178.149 176.300 0.036 0.000 1.071 154 M CA 1.180 56.499 55.300 0.032 0.000 1.096 154 M CB -0.716 31.912 32.600 0.047 0.000 1.408 154 M HN 0.607 nan 8.290 nan 0.000 0.463 155 A N -0.762 122.092 122.820 0.057 0.000 2.303 155 A HA 0.086 4.437 4.320 0.052 0.000 0.217 155 A C 0.688 178.313 177.584 0.067 0.000 1.205 155 A CA -0.118 51.955 52.037 0.060 0.000 0.875 155 A CB -0.176 18.867 19.000 0.072 0.000 0.910 155 A HN 0.292 nan 8.150 nan 0.000 0.501 156 E N 2.010 122.248 120.200 0.065 0.000 2.383 156 E HA 0.111 4.492 4.350 0.052 0.000 0.257 156 E C -1.150 175.473 176.600 0.038 0.000 1.079 156 E CA -1.762 54.680 56.400 0.069 0.000 0.934 156 E CB 0.727 30.421 29.700 -0.010 0.000 0.978 156 E HN 0.301 nan 8.360 nan 0.000 0.462 157 P HA -0.068 nan 4.420 nan 0.000 0.218 157 P C -0.388 176.927 177.300 0.025 0.000 1.152 157 P CA 0.565 63.685 63.100 0.033 0.000 0.826 157 P CB 0.320 32.042 31.700 0.036 0.000 0.790 158 N N 0.822 119.541 118.700 0.031 0.000 3.050 158 N HA 0.251 5.022 4.740 0.052 0.000 0.289 158 N C -0.480 175.035 175.510 0.008 0.000 1.209 158 N CA 0.131 53.194 53.050 0.021 0.000 1.154 158 N CB 0.337 38.840 38.487 0.028 0.000 1.444 158 N HN 0.024 nan 8.380 nan 0.000 0.529 159 V N -0.136 119.778 119.914 0.001 0.000 3.204 159 V HA 0.139 4.290 4.120 0.052 0.000 0.298 159 V C -1.021 175.072 176.094 -0.001 0.000 1.328 159 V CA -1.061 61.233 62.300 -0.010 0.000 1.035 159 V CB 3.259 35.066 31.823 -0.028 0.000 1.095 159 V HN 0.265 nan 8.190 nan 0.000 0.442 160 D N 1.901 122.301 120.400 -0.000 0.000 2.352 160 D HA 0.099 4.770 4.640 0.052 0.000 0.245 160 D C 1.260 177.566 176.300 0.011 0.000 1.224 160 D CA 0.554 54.557 54.000 0.006 0.000 0.879 160 D CB 1.841 42.646 40.800 0.008 0.000 1.057 160 D HN 0.836 nan 8.370 nan 0.000 0.491 161 T N 1.178 115.739 114.554 0.012 0.000 2.951 161 T HA -0.051 4.330 4.350 0.052 0.000 0.268 161 T C 1.721 176.434 174.700 0.022 0.000 1.073 161 T CA 0.831 62.941 62.100 0.016 0.000 1.134 161 T CB 0.105 68.982 68.868 0.015 0.000 0.884 161 T HN 0.300 nan 8.240 nan 0.000 0.479 162 A N 0.831 123.664 122.820 0.021 0.000 2.016 162 A HA 0.087 4.438 4.320 0.052 0.000 0.217 162 A C 2.387 179.990 177.584 0.032 0.000 1.162 162 A CA 1.196 53.248 52.037 0.025 0.000 0.662 162 A CB -0.650 18.362 19.000 0.020 0.000 0.812 162 A HN 0.611 nan 8.150 nan 0.000 0.450 163 Q N -0.352 119.466 119.800 0.029 0.000 2.049 163 Q HA -0.136 4.235 4.340 0.052 0.000 0.198 163 Q C 2.307 178.337 176.000 0.050 0.000 0.971 163 Q CA 1.369 57.193 55.803 0.036 0.000 0.833 163 Q CB -0.147 28.607 28.738 0.027 0.000 0.896 163 Q HN 0.642 nan 8.270 nan 0.000 0.434 164 R N 0.280 120.806 120.500 0.043 0.000 2.105 164 R HA -0.167 4.204 4.340 0.052 0.000 0.239 164 R C 1.931 178.271 176.300 0.067 0.000 1.135 164 R CA 1.746 57.877 56.100 0.051 0.000 0.967 164 R CB 0.004 30.323 30.300 0.031 0.000 0.861 164 R HN 0.348 nan 8.270 nan 0.000 0.442 165 E N -0.148 120.087 120.200 0.057 0.000 2.106 165 E HA -0.225 4.157 4.350 0.052 0.000 0.192 165 E C 2.076 178.727 176.600 0.085 0.000 0.984 165 E CA 0.861 57.298 56.400 0.062 0.000 0.806 165 E CB -0.079 29.649 29.700 0.047 0.000 0.750 165 E HN 0.325 nan 8.360 nan 0.000 0.458 166 R N 0.755 121.308 120.500 0.087 0.000 2.073 166 R HA -0.125 4.246 4.340 0.052 0.000 0.234 166 R C 2.313 178.722 176.300 0.181 0.000 1.134 166 R CA 1.169 57.333 56.100 0.107 0.000 0.952 166 R CB -0.082 30.262 30.300 0.074 0.000 0.850 166 R HN -0.001 nan 8.270 nan 0.000 0.433 167 V N 0.181 120.211 119.914 0.192 0.000 2.358 167 V HA -0.190 3.961 4.120 0.052 0.000 0.246 167 V C 2.322 178.604 176.094 0.313 0.000 1.047 167 V CA 1.417 63.908 62.300 0.319 0.000 1.035 167 V CB -0.104 31.866 31.823 0.245 0.000 0.658 167 V HN 0.189 nan 8.190 nan 0.000 0.452 168 V N -0.464 119.557 119.914 0.178 0.000 2.358 168 V HA -0.194 3.957 4.120 0.052 0.000 0.246 168 V C 2.617 178.774 176.094 0.105 0.000 1.047 168 V CA 1.613 63.981 62.300 0.114 0.000 1.035 168 V CB -0.624 31.244 31.823 0.074 0.000 0.658 168 V HN 0.449 nan 8.190 nan 0.000 0.452 169 K N -0.977 119.500 120.400 0.129 0.000 2.063 169 K HA -0.242 4.110 4.320 0.052 0.000 0.208 169 K C 1.856 178.548 176.600 0.153 0.000 1.048 169 K CA 1.930 58.287 56.287 0.117 0.000 0.928 169 K CB -0.553 32.018 32.500 0.119 0.000 0.713 169 K HN 0.698 nan 8.250 nan 0.000 0.442 170 W N 1.976 123.311 121.300 0.059 0.000 2.353 170 W HA -0.153 4.538 4.660 0.052 0.000 0.319 170 W C 1.771 178.342 176.519 0.085 0.000 1.207 170 W CA 1.258 58.649 57.345 0.077 0.000 1.291 170 W CB -0.719 28.800 29.460 0.100 0.000 1.159 170 W HN -0.060 nan 8.180 nan 0.000 0.478 171 L N 1.028 122.054 121.223 -0.328 0.000 2.127 171 L HA -0.277 4.094 4.340 0.052 0.000 0.211 171 L C 2.335 179.051 176.870 -0.257 0.000 1.089 171 L CA 1.978 56.523 54.840 -0.491 0.000 0.757 171 L CB -1.155 40.743 42.059 -0.268 0.000 0.899 171 L HN 0.222 nan 8.230 nan 0.000 0.434 172 N N 0.124 118.754 118.700 -0.116 0.000 2.106 172 N HA -0.172 4.600 4.740 0.052 0.000 0.188 172 N C 2.001 177.472 175.510 -0.065 0.000 1.029 172 N CA 1.158 54.170 53.050 -0.064 0.000 0.848 172 N CB 0.072 38.550 38.487 -0.014 0.000 1.007 172 N HN 0.115 nan 8.380 nan 0.000 0.423 173 R N -0.163 120.305 120.500 -0.054 0.000 2.073 173 R HA -0.074 4.297 4.340 0.052 0.000 0.234 173 R C 2.120 178.406 176.300 -0.023 0.000 1.134 173 R CA 1.411 57.498 56.100 -0.021 0.000 0.952 173 R CB -0.658 29.660 30.300 0.029 0.000 0.850 173 R HN 0.132 nan 8.270 nan 0.000 0.433 174 V N 1.091 120.931 119.914 -0.124 0.000 2.287 174 V HA -0.289 3.862 4.120 0.052 0.000 0.248 174 V C 2.467 178.549 176.094 -0.020 0.000 1.053 174 V CA 2.135 64.386 62.300 -0.081 0.000 1.027 174 V CB -0.737 30.875 31.823 -0.352 0.000 0.646 174 V HN 0.447 nan 8.190 nan 0.000 0.447 175 A N -0.450 122.316 122.820 -0.091 0.000 1.930 175 A HA -0.180 4.172 4.320 0.052 0.000 0.217 175 A C 2.357 179.887 177.584 -0.090 0.000 1.175 175 A CA 1.517 53.504 52.037 -0.083 0.000 0.627 175 A CB -0.463 18.482 19.000 -0.092 0.000 0.815 175 A HN 0.504 nan 8.150 nan 0.000 0.443 176 R N -1.687 118.769 120.500 -0.073 0.000 2.096 176 R HA -0.150 4.221 4.340 0.052 0.000 0.235 176 R C 2.236 178.489 176.300 -0.078 0.000 1.127 176 R CA 1.611 57.651 56.100 -0.102 0.000 0.968 176 R CB -0.435 29.826 30.300 -0.064 0.000 0.861 176 R HN 0.753 nan 8.270 nan 0.000 0.440 177 H N 0.575 119.591 119.070 -0.089 0.000 2.343 177 H HA -0.008 4.580 4.556 0.053 0.000 0.303 177 H C 2.109 177.477 175.328 0.066 0.000 1.068 177 H CA 1.261 57.272 56.048 -0.062 0.000 1.359 177 H CB 0.071 29.854 29.762 0.036 0.000 1.402 177 H HN -0.010 nan 8.280 nan 0.000 0.515 178 Q N 0.129 119.999 119.800 0.116 0.000 2.170 178 Q HA -0.101 4.270 4.340 0.052 0.000 0.203 178 Q C 1.810 177.964 176.000 0.257 0.000 0.976 178 Q CA 1.958 57.941 55.803 0.299 0.000 0.858 178 Q CB -0.238 28.585 28.738 0.142 0.000 0.907 178 Q HN 0.706 nan 8.270 nan 0.000 0.433 179 T N -2.499 111.993 114.554 -0.104 0.000 3.100 179 T HA 0.014 4.395 4.350 0.052 0.000 0.253 179 T C 1.782 176.241 174.700 -0.402 0.000 1.118 179 T CA 0.800 62.690 62.100 -0.351 0.000 1.058 179 T CB -0.133 68.186 68.868 -0.915 0.000 0.953 179 T HN 0.248 nan 8.240 nan 0.000 0.515 180 S N 0.624 116.073 115.700 -0.418 0.000 2.453 180 S HA 0.144 4.645 4.470 0.052 0.000 0.231 180 S C 0.249 174.551 174.600 -0.497 0.000 1.005 180 S CA -0.374 57.521 58.200 -0.508 0.000 0.949 180 S CB -0.949 61.877 63.200 -0.623 0.000 0.774 180 S HN 0.519 nan 8.310 nan 0.000 0.510 181 F N 2.499 122.413 119.950 -0.060 0.000 2.424 181 F HA 0.416 4.974 4.527 0.052 0.000 0.356 181 F C -1.573 174.242 175.800 0.025 0.000 1.110 181 F CA -2.341 55.569 58.000 -0.149 0.000 1.161 181 F CB 0.905 39.589 39.000 -0.527 0.000 1.115 181 F HN 0.007 nan 8.300 nan 0.000 0.507 182 P HA 0.106 nan 4.420 nan 0.000 0.225 182 P C 0.475 177.926 177.300 0.251 0.000 1.156 182 P CA 0.827 64.049 63.100 0.202 0.000 0.787 182 P CB 0.215 31.985 31.700 0.117 0.000 0.802 183 G N -1.114 107.776 108.800 0.151 0.000 2.781 183 G HA2 0.111 4.102 3.960 0.052 0.000 0.683 183 G HA3 0.111 4.102 3.960 0.052 0.000 0.683 183 G C 0.251 175.204 174.900 0.088 0.000 1.390 183 G CA -0.811 44.404 45.100 0.192 0.000 0.850 183 G HN 0.428 nan 8.290 nan 0.000 0.557 184 G N -1.358 107.488 108.800 0.077 0.000 2.531 184 G HA2 0.486 4.477 3.960 0.052 0.000 0.253 184 G HA3 0.486 4.477 3.960 0.052 0.000 0.253 184 G C 0.815 175.737 174.900 0.036 0.000 1.439 184 G CA 0.854 45.977 45.100 0.038 0.000 1.056 184 G HN 0.657 nan 8.290 nan 0.000 0.555 185 D N -0.899 119.514 120.400 0.022 0.000 2.221 185 D HA -0.062 4.610 4.640 0.052 0.000 0.204 185 D C 2.336 178.605 176.300 -0.050 0.000 0.982 185 D CA 1.652 55.659 54.000 0.011 0.000 0.857 185 D CB 0.116 40.932 40.800 0.027 0.000 0.934 185 D HN 0.281 nan 8.370 nan 0.000 0.475 186 T N -0.923 113.594 114.554 -0.062 0.000 3.111 186 T HA -0.048 4.333 4.350 0.052 0.000 0.236 186 T C 1.930 176.543 174.700 -0.144 0.000 0.984 186 T CA 0.854 62.849 62.100 -0.175 0.000 1.195 186 T CB -0.119 68.702 68.868 -0.079 0.000 0.929 186 T HN 0.143 nan 8.240 nan 0.000 0.431 187 S N 2.055 117.770 115.700 0.026 0.000 2.500 187 S HA -0.136 4.365 4.470 0.052 0.000 0.239 187 S C 2.363 177.039 174.600 0.127 0.000 0.989 187 S CA 1.088 59.364 58.200 0.127 0.000 0.951 187 S CB -1.509 61.884 63.200 0.321 0.000 0.759 187 S HN 0.775 nan 8.310 nan 0.000 0.523 188 C N -0.277 119.067 119.300 0.073 0.000 2.457 188 C HA 0.196 4.687 4.460 0.052 0.000 0.278 188 C C 2.279 177.289 174.990 0.035 0.000 1.309 188 C CA 0.200 59.277 59.018 0.099 0.000 1.735 188 C CB -1.767 26.019 27.740 0.076 0.000 1.992 188 C HN 0.706 nan 8.230 nan 0.000 0.493 189 C N 1.042 120.293 119.300 -0.081 0.000 3.559 189 C HA 0.265 4.756 4.460 0.052 0.000 0.314 189 C C 1.221 176.103 174.990 -0.180 0.000 1.419 189 C CA -0.147 58.818 59.018 -0.088 0.000 1.775 189 C CB -2.279 25.447 27.740 -0.024 0.000 2.430 189 C HN 0.878 nan 8.230 nan 0.000 0.686 190 N N 1.988 120.463 118.700 -0.374 0.000 2.547 190 N HA 0.073 4.845 4.740 0.052 0.000 0.301 190 N C 0.843 175.773 175.510 -0.968 0.000 1.328 190 N CA 0.242 53.030 53.050 -0.437 0.000 0.932 190 N CB -0.053 38.263 38.487 -0.285 0.000 1.104 190 N HN 0.241 nan 8.380 nan 0.000 0.548 191 N N -1.451 116.789 118.700 -0.767 0.000 2.272 191 N HA -0.255 4.516 4.740 0.052 0.000 0.185 191 N C 1.268 176.488 175.510 -0.484 0.000 1.014 191 N CA 1.259 53.820 53.050 -0.815 0.000 0.870 191 N CB -0.359 37.985 38.487 -0.239 0.000 0.975 191 N HN 0.439 nan 8.380 nan 0.000 0.433 192 H N -0.203 118.733 119.070 -0.223 0.000 2.387 192 H HA -0.036 4.551 4.556 0.052 0.000 0.299 192 H C 2.079 177.303 175.328 -0.172 0.000 1.090 192 H CA 1.384 57.356 56.048 -0.127 0.000 1.332 192 H CB -0.336 29.280 29.762 -0.244 0.000 1.386 192 H HN 0.424 nan 8.280 nan 0.000 0.516 193 S N 0.279 115.871 115.700 -0.180 0.000 2.382 193 S HA -0.160 4.342 4.470 0.052 0.000 0.228 193 S C 1.836 176.422 174.600 -0.024 0.000 1.027 193 S CA 1.024 59.175 58.200 -0.082 0.000 0.991 193 S CB -0.219 62.917 63.200 -0.105 0.000 0.823 193 S HN 0.326 nan 8.310 nan 0.000 0.469 194 Y N -0.477 119.732 120.300 -0.152 0.000 2.263 194 Y HA 0.104 4.685 4.550 0.051 0.000 0.292 194 Y C 2.018 177.788 175.900 -0.217 0.000 1.130 194 Y CA -0.538 57.397 58.100 -0.275 0.000 1.179 194 Y CB -1.434 36.746 38.460 -0.466 0.000 0.998 194 Y HN 0.380 nan 8.280 nan 0.000 0.532 195 W N 0.698 121.962 121.300 -0.061 0.000 2.402 195 W HA -0.069 4.620 4.660 0.048 0.000 0.286 195 W C 2.359 178.852 176.519 -0.043 0.000 1.221 195 W CA 0.938 58.259 57.345 -0.041 0.000 1.257 195 W CB -0.222 29.205 29.460 -0.056 0.000 1.120 195 W HN -0.135 nan 8.180 nan 0.000 0.551 196 R N -0.186 120.413 120.500 0.164 0.000 2.148 196 R HA -0.044 4.327 4.340 0.052 0.000 0.227 196 R C 2.433 178.906 176.300 0.288 0.000 1.103 196 R CA 1.177 57.375 56.100 0.163 0.000 0.983 196 R CB -0.994 29.441 30.300 0.225 0.000 0.874 196 R HN 0.288 nan 8.270 nan 0.000 0.451 197 G N 2.043 110.955 108.800 0.187 0.000 2.421 197 G HA2 -0.324 3.667 3.960 0.052 0.000 0.216 197 G HA3 -0.324 3.667 3.960 0.052 0.000 0.216 197 G C 1.414 176.350 174.900 0.060 0.000 1.171 197 G CA 0.770 45.916 45.100 0.076 0.000 0.775 197 G HN 0.472 nan 8.290 nan 0.000 0.543 198 Q N 0.056 119.886 119.800 0.049 0.000 2.224 198 Q HA 0.024 4.396 4.340 0.052 0.000 0.203 198 Q C 2.158 178.157 176.000 -0.002 0.000 0.970 198 Q CA 1.532 57.363 55.803 0.047 0.000 0.865 198 Q CB -0.359 28.451 28.738 0.119 0.000 0.922 198 Q HN 0.629 nan 8.270 nan 0.000 0.445 199 E N 1.131 121.349 120.200 0.031 0.000 2.031 199 E HA -0.223 4.158 4.350 0.052 0.000 0.193 199 E C 1.965 178.548 176.600 -0.027 0.000 0.994 199 E CA 1.260 57.636 56.400 -0.040 0.000 0.800 199 E CB -0.229 29.468 29.700 -0.005 0.000 0.752 199 E HN 0.478 nan 8.360 nan 0.000 0.447 200 A N 0.336 123.202 122.820 0.076 0.000 1.933 200 A HA -0.132 4.219 4.320 0.052 0.000 0.218 200 A C 2.359 180.020 177.584 0.129 0.000 1.175 200 A CA 1.952 54.065 52.037 0.127 0.000 0.628 200 A CB -0.784 18.420 19.000 0.340 0.000 0.814 200 A HN 0.362 nan 8.150 nan 0.000 0.444 201 T N -0.187 114.424 114.554 0.095 0.000 2.732 201 T HA -0.084 4.297 4.350 0.052 0.000 0.261 201 T C 1.834 176.629 174.700 0.159 0.000 1.040 201 T CA 1.483 63.660 62.100 0.129 0.000 1.145 201 T CB -0.281 68.596 68.868 0.014 0.000 0.866 201 T HN 0.353 nan 8.240 nan 0.000 0.427 202 I N 0.855 121.427 120.570 0.003 0.000 2.439 202 I HA 0.080 4.282 4.170 0.052 0.000 0.251 202 I C 1.852 177.940 176.117 -0.048 0.000 1.139 202 I CA 0.894 62.163 61.300 -0.052 0.000 1.438 202 I CB -0.277 37.498 38.000 -0.375 0.000 1.085 202 I HN 0.229 nan 8.210 nan 0.000 0.427 203 I N -0.052 120.481 120.570 -0.062 0.000 2.617 203 I HA -0.092 4.109 4.170 0.052 0.000 0.256 203 I C 2.424 178.548 176.117 0.012 0.000 1.167 203 I CA 1.002 62.275 61.300 -0.046 0.000 1.469 203 I CB -0.944 37.009 38.000 -0.078 0.000 1.098 203 I HN 0.321 nan 8.210 nan 0.000 0.436 204 G N 0.701 109.547 108.800 0.076 0.000 2.422 204 G HA2 -0.170 3.821 3.960 0.052 0.000 0.218 204 G HA3 -0.170 3.821 3.960 0.052 0.000 0.218 204 G C 1.699 176.624 174.900 0.043 0.000 1.146 204 G CA 0.703 45.879 45.100 0.126 0.000 0.769 204 G HN 0.214 nan 8.290 nan 0.000 0.547 205 V N 2.169 122.103 119.914 0.032 0.000 2.270 205 V HA -0.148 4.004 4.120 0.052 0.000 0.245 205 V C 2.780 178.851 176.094 -0.038 0.000 1.043 205 V CA 1.783 64.039 62.300 -0.073 0.000 1.014 205 V CB -0.455 31.365 31.823 -0.005 0.000 0.645 205 V HN 0.620 nan 8.190 nan 0.000 0.447 206 I N 0.008 120.578 120.570 0.001 0.000 2.676 206 I HA -0.074 4.127 4.170 0.052 0.000 0.259 206 I C 1.998 178.118 176.117 0.006 0.000 1.194 206 I CA 1.783 63.089 61.300 0.010 0.000 1.473 206 I CB -0.445 37.569 38.000 0.023 0.000 1.096 206 I HN 0.387 nan 8.210 nan 0.000 0.443 207 S N 0.129 115.829 115.700 0.001 0.000 2.540 207 S HA 0.186 4.688 4.470 0.052 0.000 0.218 207 S C 0.878 175.477 174.600 -0.002 0.000 0.977 207 S CA -0.422 57.781 58.200 0.006 0.000 0.918 207 S CB -0.206 62.999 63.200 0.008 0.000 0.806 207 S HN 0.499 nan 8.310 nan 0.000 0.496 208 K N 1.290 121.677 120.400 -0.022 0.000 3.257 208 K HA -0.178 4.173 4.320 0.052 0.000 0.270 208 K C -1.363 175.228 176.600 -0.015 0.000 0.984 208 K CA 0.747 57.011 56.287 -0.039 0.000 0.739 208 K CB -1.401 31.081 32.500 -0.030 0.000 1.351 208 K HN 0.516 nan 8.250 nan 0.000 0.463 209 D N 0.785 121.189 120.400 0.005 0.000 2.472 209 D HA 0.117 4.788 4.640 0.052 0.000 0.234 209 D C 0.537 176.891 176.300 0.090 0.000 1.088 209 D CA -0.470 53.554 54.000 0.041 0.000 0.882 209 D CB 0.855 41.682 40.800 0.044 0.000 1.037 209 D HN 0.129 nan 8.370 nan 0.000 0.520 210 D N 2.247 122.698 120.400 0.086 0.000 2.144 210 D HA -0.186 4.485 4.640 0.052 0.000 0.199 210 D C 1.439 177.871 176.300 0.220 0.000 0.984 210 D CA 0.775 54.871 54.000 0.160 0.000 0.834 210 D CB 0.302 41.171 40.800 0.115 0.000 0.955 210 D HN 0.645 nan 8.370 nan 0.000 0.465 211 E N 0.037 120.330 120.200 0.155 0.000 2.077 211 E HA -0.171 4.211 4.350 0.052 0.000 0.193 211 E C 2.084 178.807 176.600 0.206 0.000 0.989 211 E CA 0.499 56.994 56.400 0.158 0.000 0.800 211 E CB -0.009 29.751 29.700 0.101 0.000 0.746 211 E HN 0.079 nan 8.360 nan 0.000 0.452 212 L N 0.243 121.574 121.223 0.180 0.000 2.109 212 L HA -0.049 4.323 4.340 0.052 0.000 0.207 212 L C 2.095 179.138 176.870 0.288 0.000 1.086 212 L CA 1.405 56.361 54.840 0.194 0.000 0.760 212 L CB -0.616 41.502 42.059 0.099 0.000 0.910 212 L HN 0.220 nan 8.230 nan 0.000 0.437 213 F N 0.170 120.187 119.950 0.111 0.000 2.134 213 F HA -0.255 4.303 4.527 0.052 0.000 0.299 213 F C 2.505 178.373 175.800 0.113 0.000 1.097 213 F CA 1.540 59.593 58.000 0.089 0.000 1.264 213 F CB -0.082 38.953 39.000 0.059 0.000 1.001 213 F HN -0.023 nan 8.300 nan 0.000 0.479 214 R N -0.948 119.656 120.500 0.173 0.000 2.081 214 R HA -0.225 4.147 4.340 0.052 0.000 0.235 214 R C 2.018 178.396 176.300 0.130 0.000 1.131 214 R CA 1.912 58.080 56.100 0.114 0.000 0.960 214 R CB -0.984 29.443 30.300 0.210 0.000 0.856 214 R HN 0.552 nan 8.270 nan 0.000 0.436 215 W N 0.929 122.254 121.300 0.042 0.000 2.363 215 W HA -0.073 4.618 4.660 0.051 0.000 0.296 215 W C 2.074 178.540 176.519 -0.089 0.000 1.212 215 W CA 1.739 59.091 57.345 0.012 0.000 1.260 215 W CB -0.485 28.990 29.460 0.025 0.000 1.131 215 W HN 0.096 nan 8.180 nan 0.000 0.530 216 G N 0.608 109.469 108.800 0.101 0.000 2.421 216 G HA2 -0.270 3.721 3.960 0.052 0.000 0.216 216 G HA3 -0.270 3.721 3.960 0.052 0.000 0.216 216 G C 1.481 176.176 174.900 -0.341 0.000 1.171 216 G CA 1.289 46.349 45.100 -0.067 0.000 0.775 216 G HN 0.295 nan 8.290 nan 0.000 0.543 217 L N 0.924 121.879 121.223 -0.447 0.000 2.131 217 L HA -0.008 4.363 4.340 0.052 0.000 0.210 217 L C 3.084 179.587 176.870 -0.612 0.000 1.092 217 L CA 0.869 55.368 54.840 -0.567 0.000 0.759 217 L CB -0.714 40.960 42.059 -0.641 0.000 0.903 217 L HN 0.333 nan 8.230 nan 0.000 0.435 218 G N -0.170 108.145 108.800 -0.807 0.000 2.470 218 G HA2 -0.194 3.797 3.960 0.052 0.000 0.220 218 G HA3 -0.194 3.797 3.960 0.052 0.000 0.220 218 G C 1.680 176.170 174.900 -0.683 0.000 1.121 218 G CA 0.157 44.575 45.100 -1.138 0.000 0.766 218 G HN 0.196 nan 8.290 nan 0.000 0.553 219 R N -0.581 119.562 120.500 -0.596 0.000 2.153 219 R HA 0.037 4.408 4.340 0.052 0.000 0.218 219 R C 2.001 178.108 176.300 -0.321 0.000 1.072 219 R CA 0.449 56.305 56.100 -0.406 0.000 0.990 219 R CB -1.174 28.920 30.300 -0.344 0.000 0.889 219 R HN 0.573 nan 8.270 nan 0.000 0.452 220 Y N 1.142 121.161 120.300 -0.468 0.000 2.200 220 Y HA -0.171 4.411 4.550 0.054 0.000 0.290 220 Y C 2.154 177.833 175.900 -0.368 0.000 1.137 220 Y CA 1.174 58.996 58.100 -0.463 0.000 1.163 220 Y CB 0.062 38.229 38.460 -0.488 0.000 0.988 220 Y HN -0.249 nan 8.280 nan 0.000 0.518 221 V N 0.796 120.618 119.914 -0.154 0.000 2.343 221 V HA -0.345 3.806 4.120 0.052 0.000 0.247 221 V C 2.364 178.419 176.094 -0.066 0.000 1.051 221 V CA 2.313 64.543 62.300 -0.117 0.000 1.036 221 V CB -0.791 30.878 31.823 -0.256 0.000 0.654 221 V HN 0.494 nan 8.190 nan 0.000 0.451 222 Q N -0.059 119.648 119.800 -0.155 0.000 2.084 222 Q HA -0.231 4.140 4.340 0.052 0.000 0.202 222 Q C 2.286 178.241 176.000 -0.076 0.000 0.978 222 Q CA 2.043 57.797 55.803 -0.081 0.000 0.844 222 Q CB -0.264 28.432 28.738 -0.071 0.000 0.898 222 Q HN 0.628 nan 8.270 nan 0.000 0.426 223 A N 0.792 123.452 122.820 -0.268 0.000 1.908 223 A HA -0.199 4.152 4.320 0.052 0.000 0.218 223 A C 2.036 179.506 177.584 -0.190 0.000 1.181 223 A CA 1.657 53.438 52.037 -0.427 0.000 0.627 223 A CB -0.499 17.832 19.000 -1.115 0.000 0.818 223 A HN 0.419 nan 8.150 nan 0.000 0.445 224 M N -0.508 118.979 119.600 -0.188 0.000 2.213 224 M HA -0.102 4.410 4.480 0.052 0.000 0.263 224 M C 2.064 178.339 176.300 -0.042 0.000 1.062 224 M CA 1.362 56.609 55.300 -0.089 0.000 1.105 224 M CB -1.685 30.965 32.600 0.084 0.000 1.385 224 M HN 0.481 nan 8.290 nan 0.000 0.417 225 G N -0.869 107.933 108.800 0.003 0.000 2.920 225 G HA2 0.169 4.161 3.960 0.052 0.000 0.208 225 G HA3 0.169 4.161 3.960 0.052 0.000 0.208 225 G C 1.152 176.044 174.900 -0.013 0.000 1.159 225 G CA -0.081 45.021 45.100 0.003 0.000 0.784 225 G HN 0.412 nan 8.290 nan 0.000 0.535 226 L N 0.964 122.187 121.223 -0.000 0.000 3.017 226 L HA 0.471 4.842 4.340 0.052 0.000 0.255 226 L C -0.199 176.655 176.870 -0.026 0.000 1.247 226 L CA -0.173 54.674 54.840 0.012 0.000 1.038 226 L CB 0.390 42.517 42.059 0.113 0.000 1.380 226 L HN 0.057 nan 8.230 nan 0.000 0.548 227 I N -0.150 120.341 120.570 -0.131 0.000 2.377 227 I HA 0.243 4.445 4.170 0.052 0.000 0.293 227 I C 0.132 176.101 176.117 -0.247 0.000 0.987 227 I CA -0.580 60.542 61.300 -0.298 0.000 1.185 227 I CB 1.309 39.076 38.000 -0.388 0.000 1.341 227 I HN 0.144 nan 8.210 nan 0.000 0.455 228 N N 4.226 122.748 118.700 -0.296 0.000 2.347 228 N HA 0.007 4.779 4.740 0.052 0.000 0.253 228 N C 1.139 176.528 175.510 -0.201 0.000 1.274 228 N CA -0.164 52.755 53.050 -0.218 0.000 0.941 228 N CB 0.576 38.929 38.487 -0.223 0.000 1.200 228 N HN 0.631 nan 8.380 nan 0.000 0.514 229 E N -0.186 119.938 120.200 -0.126 0.000 2.219 229 E HA -0.234 4.147 4.350 0.052 0.000 0.198 229 E C -0.112 176.423 176.600 -0.109 0.000 0.998 229 E CA 1.487 57.827 56.400 -0.100 0.000 0.818 229 E CB -0.172 29.493 29.700 -0.058 0.000 0.741 229 E HN 0.560 nan 8.360 nan 0.000 0.477 230 D N -0.672 119.640 120.400 -0.145 0.000 2.349 230 D HA 0.130 4.801 4.640 0.052 0.000 0.214 230 D C 1.307 177.467 176.300 -0.233 0.000 1.063 230 D CA 0.454 54.380 54.000 -0.123 0.000 0.847 230 D CB 0.569 41.346 40.800 -0.037 0.000 0.933 230 D HN 0.346 nan 8.370 nan 0.000 0.513 231 G N 0.306 108.884 108.800 -0.370 0.000 2.175 231 G HA2 -0.251 3.740 3.960 0.052 0.000 0.244 231 G HA3 -0.251 3.740 3.960 0.052 0.000 0.244 231 G C 0.301 174.739 174.900 -0.769 0.000 0.982 231 G CA 0.238 45.072 45.100 -0.443 0.000 0.641 231 G HN 0.796 nan 8.290 nan 0.000 0.527 232 S N -0.059 114.997 115.700 -1.074 0.000 2.562 232 S HA 0.736 5.237 4.470 0.052 0.000 0.275 232 S C -0.008 174.168 174.600 -0.707 0.000 1.281 232 S CA -0.746 56.784 58.200 -1.116 0.000 1.045 232 S CB 1.169 63.482 63.200 -1.479 0.000 0.962 232 S HN 0.377 nan 8.310 nan 0.000 0.503 233 F N 2.241 122.004 119.950 -0.312 0.000 2.427 233 F HA 0.233 4.789 4.527 0.048 0.000 0.352 233 F C 1.719 177.379 175.800 -0.233 0.000 1.100 233 F CA -0.568 57.311 58.000 -0.202 0.000 1.191 233 F CB 0.755 39.718 39.000 -0.062 0.000 1.128 233 F HN 0.434 nan 8.300 nan 0.000 0.533 234 V N 3.109 122.981 119.914 -0.069 0.000 2.231 234 V HA -0.366 3.785 4.120 0.052 0.000 0.250 234 V C 2.246 178.231 176.094 -0.182 0.000 1.058 234 V CA 2.084 64.262 62.300 -0.203 0.000 1.022 234 V CB -0.680 30.962 31.823 -0.302 0.000 0.640 234 V HN 0.775 nan 8.190 nan 0.000 0.445 235 H N -0.413 118.681 119.070 0.039 0.000 2.495 235 H HA -0.007 4.579 4.556 0.050 0.000 0.287 235 H C 2.217 177.543 175.328 -0.003 0.000 1.033 235 H CA 1.102 57.155 56.048 0.008 0.000 1.307 235 H CB 0.117 29.872 29.762 -0.012 0.000 1.401 235 H HN 0.498 nan 8.280 nan 0.000 0.555 236 E N -0.085 120.196 120.200 0.136 0.000 2.385 236 E HA 0.007 4.388 4.350 0.052 0.000 0.194 236 E C 1.673 178.333 176.600 0.100 0.000 1.013 236 E CA 0.119 56.603 56.400 0.141 0.000 0.866 236 E CB 0.156 30.000 29.700 0.239 0.000 0.832 236 E HN 0.313 nan 8.360 nan 0.000 0.500 237 M N 0.752 120.344 119.600 -0.014 0.000 2.618 237 M HA 0.015 4.527 4.480 0.052 0.000 0.240 237 M C 1.185 177.469 176.300 -0.026 0.000 1.123 237 M CA 0.762 56.005 55.300 -0.095 0.000 1.060 237 M CB -0.792 31.536 32.600 -0.454 0.000 1.535 237 M HN -0.014 nan 8.290 nan 0.000 0.507 238 T N -3.108 111.444 114.554 -0.004 0.000 3.186 238 T HA 0.215 4.596 4.350 0.052 0.000 0.257 238 T C 0.999 175.681 174.700 -0.029 0.000 1.029 238 T CA -0.285 61.798 62.100 -0.029 0.000 0.916 238 T CB 0.125 69.014 68.868 0.036 0.000 1.041 238 T HN 0.088 nan 8.240 nan 0.000 0.562 239 R N 1.156 121.670 120.500 0.024 0.000 2.586 239 R HA 0.264 4.635 4.340 0.052 0.000 0.306 239 R C 0.540 176.962 176.300 0.204 0.000 1.079 239 R CA -0.440 55.735 56.100 0.124 0.000 1.083 239 R CB -0.899 29.496 30.300 0.159 0.000 1.306 239 R HN 0.541 nan 8.270 nan 0.000 0.567 240 H N 1.562 120.709 119.070 0.128 0.000 1.452 240 H HA -0.260 4.318 4.556 0.036 0.000 0.090 240 H C 1.390 176.799 175.328 0.136 0.000 0.985 240 H CA 2.088 58.208 56.048 0.120 0.000 1.901 240 H CB -0.650 29.164 29.762 0.087 0.000 2.257 240 H HN 0.328 nan 8.280 nan 0.000 0.961 241 E N 2.222 122.573 120.200 0.252 0.000 2.472 241 E HA -0.145 4.236 4.350 0.052 0.000 0.200 241 E C 0.991 177.704 176.600 0.188 0.000 1.046 241 E CA 1.165 57.673 56.400 0.181 0.000 0.871 241 E CB -0.126 29.652 29.700 0.131 0.000 0.806 241 E HN 0.486 nan 8.360 nan 0.000 0.533 242 Q N 0.258 120.200 119.800 0.236 0.000 2.198 242 Q HA 0.252 4.623 4.340 0.052 0.000 0.209 242 Q C 1.394 177.634 176.000 0.401 0.000 0.848 242 Q CA -0.017 55.961 55.803 0.292 0.000 0.974 242 Q CB 0.845 29.797 28.738 0.357 0.000 1.115 242 Q HN 0.193 nan 8.270 nan 0.000 0.494 243 S N 1.332 117.219 115.700 0.311 0.000 2.359 243 S HA -0.139 4.362 4.470 0.052 0.000 0.224 243 S C 1.776 176.569 174.600 0.322 0.000 1.035 243 S CA 0.960 59.336 58.200 0.293 0.000 1.018 243 S CB -0.069 63.255 63.200 0.206 0.000 0.876 243 S HN 0.300 nan 8.310 nan 0.000 0.448 244 L N 1.309 122.714 121.223 0.303 0.000 2.093 244 L HA -0.054 4.317 4.340 0.052 0.000 0.208 244 L C 2.041 179.161 176.870 0.416 0.000 1.085 244 L CA 2.003 57.036 54.840 0.323 0.000 0.755 244 L CB -0.897 41.301 42.059 0.233 0.000 0.904 244 L HN 0.408 nan 8.230 nan 0.000 0.435 245 H N -1.900 117.329 119.070 0.265 0.000 2.353 245 H HA -0.213 4.377 4.556 0.058 0.000 0.300 245 H C 1.804 177.092 175.328 -0.067 0.000 1.090 245 H CA 2.319 58.395 56.048 0.046 0.000 1.327 245 H CB -0.275 29.372 29.762 -0.193 0.000 1.383 245 H HN 0.478 nan 8.280 nan 0.000 0.508 246 Y N -0.509 119.911 120.300 0.200 0.000 2.457 246 Y HA -0.121 4.454 4.550 0.041 0.000 0.292 246 Y C 2.660 178.664 175.900 0.173 0.000 1.125 246 Y CA 0.828 59.032 58.100 0.173 0.000 1.254 246 Y CB 0.134 38.703 38.460 0.182 0.000 1.012 246 Y HN 0.328 nan 8.280 nan 0.000 0.555 247 Q N 1.108 121.113 119.800 0.342 0.000 2.046 247 Q HA -0.215 4.156 4.340 0.052 0.000 0.200 247 Q C 1.768 177.935 176.000 0.278 0.000 0.975 247 Q CA 2.195 58.227 55.803 0.381 0.000 0.836 247 Q CB -0.423 28.563 28.738 0.414 0.000 0.896 247 Q HN 0.418 nan 8.270 nan 0.000 0.428 248 N N -1.298 117.559 118.700 0.262 0.000 2.142 248 N HA -0.188 4.583 4.740 0.052 0.000 0.186 248 N C 1.632 177.158 175.510 0.027 0.000 1.023 248 N CA 1.345 54.519 53.050 0.207 0.000 0.852 248 N CB -0.397 38.310 38.487 0.367 0.000 0.998 248 N HN 0.448 nan 8.380 nan 0.000 0.424 249 Y N 0.316 120.520 120.300 -0.160 0.000 2.207 249 Y HA -0.165 4.421 4.550 0.060 0.000 0.287 249 Y C 2.235 178.055 175.900 -0.133 0.000 1.156 249 Y CA 1.336 59.359 58.100 -0.129 0.000 1.182 249 Y CB -0.200 38.155 38.460 -0.175 0.000 0.979 249 Y HN 0.219 nan 8.280 nan 0.000 0.521 250 A N -0.199 122.539 122.820 -0.137 0.000 2.019 250 A HA -0.192 4.160 4.320 0.052 0.000 0.219 250 A C 2.035 179.312 177.584 -0.513 0.000 1.164 250 A CA 1.549 53.357 52.037 -0.381 0.000 0.644 250 A CB -0.537 18.122 19.000 -0.569 0.000 0.805 250 A HN 0.473 nan 8.150 nan 0.000 0.449 251 M N -0.603 118.695 119.600 -0.503 0.000 2.229 251 M HA -0.025 4.486 4.480 0.052 0.000 0.264 251 M C 2.006 177.935 176.300 -0.619 0.000 1.063 251 M CA 1.040 55.916 55.300 -0.707 0.000 1.114 251 M CB -1.330 30.402 32.600 -1.446 0.000 1.387 251 M HN 0.398 nan 8.290 nan 0.000 0.420 252 L N 0.394 121.294 121.223 -0.539 0.000 1.994 252 L HA -0.166 4.205 4.340 0.052 0.000 0.208 252 L C -0.208 176.346 176.870 -0.526 0.000 1.071 252 L CA 1.676 56.307 54.840 -0.350 0.000 0.745 252 L CB -2.201 39.694 42.059 -0.274 0.000 0.892 252 L HN 0.172 nan 8.230 nan 0.000 0.431 253 P HA -0.151 nan 4.420 nan 0.000 0.219 253 P C 1.900 178.973 177.300 -0.379 0.000 1.150 253 P CA 1.431 64.100 63.100 -0.717 0.000 0.814 253 P CB 0.096 31.129 31.700 -1.112 0.000 0.787 254 L N -0.596 120.385 121.223 -0.403 0.000 2.083 254 L HA -0.110 4.261 4.340 0.052 0.000 0.209 254 L C 2.579 179.375 176.870 -0.124 0.000 1.083 254 L CA 1.746 56.403 54.840 -0.306 0.000 0.752 254 L CB -1.539 40.215 42.059 -0.508 0.000 0.899 254 L HN 0.018 nan 8.230 nan 0.000 0.433 255 T N -0.591 113.898 114.554 -0.108 0.000 2.821 255 T HA -0.112 4.269 4.350 0.052 0.000 0.267 255 T C 1.923 176.589 174.700 -0.057 0.000 1.046 255 T CA 1.065 63.193 62.100 0.046 0.000 1.139 255 T CB -0.028 68.991 68.868 0.252 0.000 0.871 255 T HN 0.118 nan 8.240 nan 0.000 0.454 256 M N 0.481 120.002 119.600 -0.133 0.000 2.319 256 M HA 0.194 4.705 4.480 0.052 0.000 0.265 256 M C 2.145 178.410 176.300 -0.059 0.000 1.068 256 M CA 0.860 56.069 55.300 -0.152 0.000 1.118 256 M CB -1.144 31.386 32.600 -0.117 0.000 1.395 256 M HN 0.276 nan 8.290 nan 0.000 0.435 257 I N 0.179 120.700 120.570 -0.082 0.000 2.252 257 I HA -0.221 3.980 4.170 0.052 0.000 0.245 257 I C 2.550 178.527 176.117 -0.232 0.000 1.102 257 I CA 1.138 62.367 61.300 -0.118 0.000 1.385 257 I CB -0.530 37.393 38.000 -0.130 0.000 1.064 257 I HN 0.202 nan 8.210 nan 0.000 0.414 258 A N 0.248 122.864 122.820 -0.341 0.000 1.930 258 A HA -0.168 4.183 4.320 0.052 0.000 0.217 258 A C 2.226 179.675 177.584 -0.226 0.000 1.175 258 A CA 1.356 53.053 52.037 -0.566 0.000 0.627 258 A CB -0.359 17.958 19.000 -1.137 0.000 0.815 258 A HN 0.320 nan 8.150 nan 0.000 0.443 259 E N -0.364 119.801 120.200 -0.059 0.000 2.106 259 E HA -0.101 4.281 4.350 0.052 0.000 0.192 259 E C 2.057 178.709 176.600 0.087 0.000 0.984 259 E CA 1.630 58.074 56.400 0.073 0.000 0.806 259 E CB -0.628 29.076 29.700 0.006 0.000 0.750 259 E HN 0.595 nan 8.360 nan 0.000 0.458 260 T N 1.117 115.722 114.554 0.084 0.000 2.857 260 T HA -0.020 4.361 4.350 0.052 0.000 0.266 260 T C 1.968 176.760 174.700 0.154 0.000 1.048 260 T CA 1.187 63.387 62.100 0.166 0.000 1.139 260 T CB -0.104 68.886 68.868 0.204 0.000 0.874 260 T HN 0.234 nan 8.240 nan 0.000 0.455 261 A N 1.125 123.984 122.820 0.064 0.000 1.933 261 A HA -0.074 4.278 4.320 0.052 0.000 0.218 261 A C 2.545 180.181 177.584 0.087 0.000 1.175 261 A CA 1.968 54.046 52.037 0.069 0.000 0.628 261 A CB -1.021 17.864 19.000 -0.192 0.000 0.814 261 A HN 0.439 nan 8.150 nan 0.000 0.444 262 S N -0.546 115.190 115.700 0.061 0.000 2.383 262 S HA -0.169 4.332 4.470 0.052 0.000 0.229 262 S C 1.990 176.646 174.600 0.093 0.000 1.030 262 S CA 1.164 59.420 58.200 0.092 0.000 1.002 262 S CB -0.354 62.921 63.200 0.126 0.000 0.829 262 S HN 0.546 nan 8.310 nan 0.000 0.467 263 R N 0.431 120.989 120.500 0.097 0.000 2.316 263 R HA 0.164 4.535 4.340 0.052 0.000 0.202 263 R C 1.038 177.382 176.300 0.072 0.000 1.029 263 R CA 0.407 56.555 56.100 0.080 0.000 1.018 263 R CB -0.224 30.129 30.300 0.087 0.000 0.888 263 R HN 0.501 nan 8.270 nan 0.000 0.471 264 Q N -0.539 119.318 119.800 0.096 0.000 2.220 264 Q HA 0.164 4.535 4.340 0.052 0.000 0.205 264 Q C 0.615 176.673 176.000 0.096 0.000 0.865 264 Q CA 0.219 56.069 55.803 0.077 0.000 0.960 264 Q CB 1.028 29.834 28.738 0.113 0.000 1.097 264 Q HN 0.450 nan 8.270 nan 0.000 0.493 265 G N 1.512 110.368 108.800 0.093 0.000 2.176 265 G HA2 -0.257 3.734 3.960 0.052 0.000 0.252 265 G HA3 -0.257 3.734 3.960 0.052 0.000 0.252 265 G C 0.082 175.051 174.900 0.116 0.000 1.024 265 G CA 0.064 45.218 45.100 0.091 0.000 0.755 265 G HN 0.342 nan 8.290 nan 0.000 0.507 266 I N 0.311 120.959 120.570 0.129 0.000 2.404 266 I HA 0.297 4.498 4.170 0.052 0.000 0.293 266 I C -0.592 175.588 176.117 0.105 0.000 0.992 266 I CA -0.819 60.568 61.300 0.144 0.000 1.149 266 I CB 1.800 39.891 38.000 0.153 0.000 1.315 266 I HN -0.009 nan 8.210 nan 0.000 0.446 267 D N 6.840 127.331 120.400 0.151 0.000 2.524 267 D HA 0.210 4.881 4.640 0.052 0.000 0.222 267 D C 0.806 177.178 176.300 0.119 0.000 1.142 267 D CA 0.014 54.110 54.000 0.160 0.000 0.973 267 D CB 0.706 41.625 40.800 0.199 0.000 1.025 267 D HN 0.473 nan 8.370 nan 0.000 0.519 268 L N 2.411 123.555 121.223 -0.132 0.000 2.156 268 L HA -0.144 4.227 4.340 0.052 0.000 0.208 268 L C 1.471 178.181 176.870 -0.268 0.000 1.095 268 L CA 0.645 55.205 54.840 -0.467 0.000 0.770 268 L CB -0.180 41.218 42.059 -1.102 0.000 0.914 268 L HN 0.461 nan 8.230 nan 0.000 0.439 269 Y N -0.346 119.941 120.300 -0.022 0.000 2.256 269 Y HA -0.282 4.298 4.550 0.051 0.000 0.288 269 Y C 2.561 178.604 175.900 0.239 0.000 1.155 269 Y CA 1.055 59.263 58.100 0.181 0.000 1.203 269 Y CB -0.392 38.311 38.460 0.406 0.000 0.980 269 Y HN 0.196 nan 8.280 nan 0.000 0.530 270 A N -0.974 122.081 122.820 0.391 0.000 2.067 270 A HA -0.180 4.171 4.320 0.052 0.000 0.219 270 A C 0.516 178.265 177.584 0.274 0.000 1.158 270 A CA 0.134 52.356 52.037 0.308 0.000 0.661 270 A CB -1.097 18.058 19.000 0.259 0.000 0.801 270 A HN 0.428 nan 8.150 nan 0.000 0.452 271 Y N 1.667 122.093 120.300 0.211 0.000 2.632 271 Y HA 0.290 4.870 4.550 0.051 0.000 0.329 271 Y C 0.342 176.346 175.900 0.173 0.000 1.174 271 Y CA 0.467 58.699 58.100 0.221 0.000 1.469 271 Y CB 0.217 38.853 38.460 0.294 0.000 1.242 271 Y HN 0.182 nan 8.280 nan 0.000 0.540 272 K N 4.545 124.566 120.400 -0.631 0.000 2.400 272 K HA 0.499 4.851 4.320 0.052 0.000 0.246 272 K C -1.230 174.981 176.600 -0.648 0.000 0.995 272 K CA -1.109 54.903 56.287 -0.458 0.000 0.840 272 K CB 2.079 34.446 32.500 -0.222 0.000 1.293 272 K HN 0.524 nan 8.250 nan 0.000 0.445 273 E N 1.489 121.494 120.200 -0.325 0.000 2.294 273 E HA 0.132 4.513 4.350 0.052 0.000 0.272 273 E C -1.376 175.146 176.600 -0.131 0.000 0.896 273 E CA -0.467 55.809 56.400 -0.206 0.000 0.802 273 E CB 1.504 31.140 29.700 -0.106 0.000 1.267 273 E HN 0.683 nan 8.360 nan 0.000 0.406 274 N N 1.593 120.232 118.700 -0.102 0.000 2.699 274 N HA -0.257 4.514 4.740 0.052 0.000 0.256 274 N C 0.543 176.004 175.510 -0.081 0.000 0.993 274 N CA 1.039 54.042 53.050 -0.078 0.000 0.759 274 N CB -0.706 37.743 38.487 -0.064 0.000 0.906 274 N HN 0.925 nan 8.380 nan 0.000 0.541 275 G N -0.566 108.182 108.800 -0.086 0.000 2.273 275 G HA2 -0.350 3.641 3.960 0.052 0.000 0.280 275 G HA3 -0.350 3.641 3.960 0.052 0.000 0.280 275 G C -0.121 174.727 174.900 -0.087 0.000 1.047 275 G CA 0.664 45.718 45.100 -0.077 0.000 0.869 275 G HN 0.604 nan 8.290 nan 0.000 0.502 276 R N -0.095 120.341 120.500 -0.106 0.000 2.535 276 R HA 0.566 4.937 4.340 0.052 0.000 0.274 276 R C -0.923 175.301 176.300 -0.126 0.000 1.090 276 R CA -0.392 55.634 56.100 -0.124 0.000 0.930 276 R CB 1.716 31.924 30.300 -0.154 0.000 1.223 276 R HN 0.346 nan 8.270 nan 0.000 0.441 277 D N 1.128 121.461 120.400 -0.112 0.000 2.867 277 D HA 0.141 4.812 4.640 0.052 0.000 0.308 277 D C 0.549 176.753 176.300 -0.160 0.000 1.202 277 D CA -0.862 53.087 54.000 -0.086 0.000 1.035 277 D CB 0.306 41.120 40.800 0.022 0.000 1.427 277 D HN 0.388 nan 8.370 nan 0.000 0.570 278 I N -0.211 120.250 120.570 -0.181 0.000 2.756 278 I HA -0.205 3.996 4.170 0.052 0.000 0.262 278 I C 1.290 177.214 176.117 -0.322 0.000 1.225 278 I CA 0.855 61.997 61.300 -0.264 0.000 1.472 278 I CB -0.058 37.845 38.000 -0.162 0.000 1.094 278 I HN 0.274 nan 8.210 nan 0.000 0.454 279 H N -0.327 118.674 119.070 -0.116 0.000 2.462 279 H HA -0.007 4.580 4.556 0.052 0.000 0.292 279 H C 2.442 177.644 175.328 -0.210 0.000 1.049 279 H CA 1.279 57.208 56.048 -0.199 0.000 1.334 279 H CB -0.052 29.574 29.762 -0.227 0.000 1.404 279 H HN 0.341 nan 8.280 nan 0.000 0.544 280 S N 0.850 116.487 115.700 -0.104 0.000 2.368 280 S HA -0.086 4.416 4.470 0.052 0.000 0.224 280 S C 2.490 176.980 174.600 -0.183 0.000 1.029 280 S CA 0.831 58.949 58.200 -0.137 0.000 0.988 280 S CB -0.170 62.930 63.200 -0.167 0.000 0.838 280 S HN 0.513 nan 8.310 nan 0.000 0.462 281 A N 2.076 124.725 122.820 -0.284 0.000 1.873 281 A HA -0.098 4.253 4.320 0.052 0.000 0.215 281 A C 2.105 179.574 177.584 -0.191 0.000 1.186 281 A CA 1.560 53.395 52.037 -0.337 0.000 0.616 281 A CB -0.583 18.122 19.000 -0.492 0.000 0.823 281 A HN 0.434 nan 8.150 nan 0.000 0.442 282 R N -0.004 120.348 120.500 -0.246 0.000 2.091 282 R HA -0.147 4.224 4.340 0.052 0.000 0.238 282 R C 2.021 178.056 176.300 -0.442 0.000 1.136 282 R CA 1.860 57.766 56.100 -0.324 0.000 0.959 282 R CB -0.250 29.836 30.300 -0.356 0.000 0.856 282 R HN 0.488 nan 8.270 nan 0.000 0.437 283 K N -0.547 119.677 120.400 -0.294 0.000 2.147 283 K HA -0.164 4.188 4.320 0.052 0.000 0.205 283 K C 1.883 178.472 176.600 -0.018 0.000 1.049 283 K CA 1.303 57.482 56.287 -0.179 0.000 0.936 283 K CB -0.202 32.240 32.500 -0.097 0.000 0.722 283 K HN 0.176 nan 8.250 nan 0.000 0.446 284 F N 1.354 121.228 119.950 -0.127 0.000 2.206 284 F HA -0.157 4.399 4.527 0.048 0.000 0.298 284 F C 1.890 177.699 175.800 0.015 0.000 1.090 284 F CA 0.793 58.756 58.000 -0.062 0.000 1.323 284 F CB -0.138 38.793 39.000 -0.115 0.000 1.028 284 F HN -0.304 nan 8.300 nan 0.000 0.492 285 V N 0.392 120.346 119.914 0.066 0.000 2.287 285 V HA -0.343 3.808 4.120 0.052 0.000 0.248 285 V C 2.395 178.613 176.094 0.207 0.000 1.053 285 V CA 2.256 64.643 62.300 0.144 0.000 1.027 285 V CB -1.003 31.062 31.823 0.404 0.000 0.646 285 V HN 0.364 nan 8.190 nan 0.000 0.447 286 F N 0.208 120.159 119.950 0.001 0.000 2.171 286 F HA -0.161 4.395 4.527 0.049 0.000 0.300 286 F C 2.521 178.240 175.800 -0.135 0.000 1.090 286 F CA 0.746 58.717 58.000 -0.047 0.000 1.293 286 F CB -0.360 38.626 39.000 -0.024 0.000 1.013 286 F HN 0.186 nan 8.300 nan 0.000 0.486 287 A N 0.098 122.932 122.820 0.023 0.000 1.929 287 A HA 0.009 4.360 4.320 0.052 0.000 0.216 287 A C 2.266 179.733 177.584 -0.196 0.000 1.176 287 A CA 1.322 53.309 52.037 -0.083 0.000 0.628 287 A CB -0.860 18.091 19.000 -0.081 0.000 0.816 287 A HN 0.298 nan 8.150 nan 0.000 0.444 288 A N -0.690 121.908 122.820 -0.371 0.000 2.014 288 A HA 0.135 4.486 4.320 0.052 0.000 0.218 288 A C 2.095 179.521 177.584 -0.263 0.000 1.163 288 A CA 1.448 53.243 52.037 -0.402 0.000 0.652 288 A CB -0.542 18.051 19.000 -0.679 0.000 0.808 288 A HN 0.314 nan 8.150 nan 0.000 0.449 289 V N 0.017 119.778 119.914 -0.255 0.000 2.453 289 V HA -0.182 3.969 4.120 0.052 0.000 0.247 289 V C 2.300 178.300 176.094 -0.156 0.000 1.048 289 V CA 2.107 64.249 62.300 -0.264 0.000 1.049 289 V CB -0.485 31.170 31.823 -0.281 0.000 0.672 289 V HN 0.526 nan 8.190 nan 0.000 0.457 290 K N 0.228 120.547 120.400 -0.135 0.000 2.167 290 K HA -0.014 4.337 4.320 0.052 0.000 0.203 290 K C 0.776 177.328 176.600 -0.081 0.000 1.052 290 K CA 0.792 57.017 56.287 -0.103 0.000 0.956 290 K CB 0.044 32.489 32.500 -0.093 0.000 0.735 290 K HN 0.337 nan 8.250 nan 0.000 0.451 291 N N 0.271 118.918 118.700 -0.090 0.000 2.727 291 N HA 0.115 4.886 4.740 0.052 0.000 0.252 291 N C -2.397 173.070 175.510 -0.071 0.000 1.283 291 N CA -2.009 51.002 53.050 -0.065 0.000 0.782 291 N CB 1.234 39.690 38.487 -0.051 0.000 1.199 291 N HN -0.203 nan 8.380 nan 0.000 0.520 292 P HA -0.033 nan 4.420 nan 0.000 0.231 292 P C 0.158 177.458 177.300 -0.000 0.000 1.158 292 P CA 0.684 63.761 63.100 -0.038 0.000 0.763 292 P CB 0.552 32.240 31.700 -0.020 0.000 0.805 293 D N -0.136 120.263 120.400 -0.001 0.000 2.263 293 D HA -0.074 4.597 4.640 0.052 0.000 0.208 293 D C 2.034 178.353 176.300 0.032 0.000 0.971 293 D CA 0.655 54.664 54.000 0.015 0.000 0.867 293 D CB -0.627 40.176 40.800 0.005 0.000 0.929 293 D HN 0.226 nan 8.370 nan 0.000 0.492 294 L N 0.330 121.573 121.223 0.032 0.000 2.131 294 L HA -0.143 4.228 4.340 0.052 0.000 0.210 294 L C 2.024 179.019 176.870 0.207 0.000 1.092 294 L CA 0.517 55.415 54.840 0.096 0.000 0.759 294 L CB -0.247 41.847 42.059 0.058 0.000 0.903 294 L HN 0.103 nan 8.230 nan 0.000 0.435 295 I N -0.343 120.344 120.570 0.196 0.000 2.676 295 I HA -0.180 4.021 4.170 0.052 0.000 0.259 295 I C 2.248 178.498 176.117 0.222 0.000 1.194 295 I CA 0.958 62.447 61.300 0.315 0.000 1.473 295 I CB -0.881 37.250 38.000 0.218 0.000 1.096 295 I HN 0.246 nan 8.210 nan 0.000 0.443 296 K N 1.404 121.866 120.400 0.103 0.000 2.360 296 K HA -0.160 4.191 4.320 0.052 0.000 0.201 296 K C 1.800 178.381 176.600 -0.031 0.000 1.046 296 K CA 0.867 57.180 56.287 0.044 0.000 0.940 296 K CB -0.180 32.334 32.500 0.022 0.000 0.748 296 K HN 0.377 nan 8.250 nan 0.000 0.465 297 K N -0.814 119.500 120.400 -0.144 0.000 2.366 297 K HA -0.061 4.290 4.320 0.052 0.000 0.198 297 K C 1.300 177.590 176.600 -0.516 0.000 1.044 297 K CA 0.870 56.930 56.287 -0.378 0.000 0.973 297 K CB 0.142 32.297 32.500 -0.574 0.000 0.767 297 K HN 0.208 nan 8.250 nan 0.000 0.475 298 Y N -1.119 119.202 120.300 0.035 0.000 2.581 298 Y HA 0.348 4.925 4.550 0.045 0.000 0.271 298 Y C 0.389 176.282 175.900 -0.011 0.000 1.100 298 Y CA -0.578 57.529 58.100 0.012 0.000 1.281 298 Y CB 1.016 39.495 38.460 0.032 0.000 1.237 298 Y HN -0.137 nan 8.280 nan 0.000 0.514 299 A N -0.412 122.501 122.820 0.154 0.000 2.517 299 A HA 0.507 4.859 4.320 0.052 0.000 0.297 299 A C 0.152 177.798 177.584 0.102 0.000 1.050 299 A CA -0.332 51.762 52.037 0.095 0.000 0.694 299 A CB 0.670 19.724 19.000 0.090 0.000 1.277 299 A HN 0.106 nan 8.150 nan 0.000 0.400 300 S N 0.601 116.363 115.700 0.102 0.000 2.528 300 S HA 0.099 4.600 4.470 0.052 0.000 0.219 300 S C 0.354 175.010 174.600 0.093 0.000 0.985 300 S CA 0.250 58.502 58.200 0.086 0.000 0.914 300 S CB -0.160 63.085 63.200 0.074 0.000 0.776 300 S HN 0.723 nan 8.310 nan 0.000 0.526 301 E N 2.870 123.144 120.200 0.122 0.000 2.383 301 E HA 0.325 4.706 4.350 0.052 0.000 0.264 301 E C -2.676 173.983 176.600 0.098 0.000 1.050 301 E CA -1.896 54.571 56.400 0.111 0.000 0.896 301 E CB -0.180 29.605 29.700 0.143 0.000 0.982 301 E HN 0.129 nan 8.360 nan 0.000 0.424 302 P HA -0.050 nan 4.420 nan 0.000 0.264 302 P C -0.818 176.536 177.300 0.090 0.000 1.193 302 P CA 0.133 63.277 63.100 0.072 0.000 0.763 302 P CB 0.477 32.211 31.700 0.057 0.000 0.810 303 Q N 2.101 121.959 119.800 0.097 0.000 2.293 303 Q HA 0.144 4.516 4.340 0.052 0.000 0.251 303 Q C -0.101 175.974 176.000 0.126 0.000 0.930 303 Q CA -0.026 55.851 55.803 0.124 0.000 0.893 303 Q CB 0.734 29.551 28.738 0.131 0.000 1.215 303 Q HN 0.400 nan 8.270 nan 0.000 0.425 304 D N 1.549 122.032 120.400 0.138 0.000 2.325 304 D HA 0.052 4.723 4.640 0.052 0.000 0.251 304 D C 0.147 176.572 176.300 0.207 0.000 1.196 304 D CA -0.017 54.054 54.000 0.119 0.000 0.866 304 D CB 0.693 41.526 40.800 0.054 0.000 1.101 304 D HN 0.504 nan 8.370 nan 0.000 0.476 305 T N 0.701 115.386 114.554 0.218 0.000 3.248 305 T HA 0.090 4.472 4.350 0.052 0.000 0.271 305 T C 1.536 176.398 174.700 0.270 0.000 1.005 305 T CA -0.571 61.765 62.100 0.394 0.000 0.902 305 T CB -0.117 68.945 68.868 0.325 0.000 1.102 305 T HN 0.481 nan 8.240 nan 0.000 0.548 306 R N 1.101 121.664 120.500 0.104 0.000 2.159 306 R HA 0.038 4.409 4.340 0.052 0.000 0.237 306 R C 2.196 178.451 176.300 -0.076 0.000 1.131 306 R CA 1.434 57.541 56.100 0.011 0.000 0.982 306 R CB -0.861 29.418 30.300 -0.035 0.000 0.868 306 R HN 0.385 nan 8.270 nan 0.000 0.453 307 A N 1.073 123.770 122.820 -0.205 0.000 2.066 307 A HA 0.044 4.395 4.320 0.052 0.000 0.218 307 A C 0.561 177.752 177.584 -0.655 0.000 1.157 307 A CA 0.310 52.063 52.037 -0.472 0.000 0.670 307 A CB -0.252 18.320 19.000 -0.714 0.000 0.804 307 A HN 0.327 nan 8.150 nan 0.000 0.453 308 F N 1.231 121.111 119.950 -0.117 0.000 2.752 308 F HA 0.299 4.849 4.527 0.037 0.000 0.332 308 F C 0.637 176.249 175.800 -0.313 0.000 1.188 308 F CA -0.036 57.784 58.000 -0.299 0.000 1.296 308 F CB -0.097 38.892 39.000 -0.017 0.000 1.526 308 F HN 0.242 nan 8.300 nan 0.000 0.576 309 K N -0.706 119.540 120.400 -0.257 0.000 2.527 309 K HA 0.610 4.961 4.320 0.052 0.000 0.260 309 K C -3.450 173.056 176.600 -0.158 0.000 0.937 309 K CA -2.286 53.935 56.287 -0.110 0.000 0.826 309 K CB 1.993 34.482 32.500 -0.018 0.000 1.359 309 K HN -0.212 nan 8.250 nan 0.000 0.434 310 P HA 0.017 nan 4.420 nan 0.000 0.262 310 P C 0.578 177.844 177.300 -0.057 0.000 1.182 310 P CA 1.490 64.568 63.100 -0.036 0.000 0.761 310 P CB 0.618 32.337 31.700 0.031 0.000 0.795 311 G N 1.990 110.749 108.800 -0.067 0.000 2.213 311 G HA2 -0.199 3.792 3.960 0.052 0.000 0.236 311 G HA3 -0.199 3.792 3.960 0.052 0.000 0.236 311 G C 0.285 175.156 174.900 -0.048 0.000 0.991 311 G CA -0.549 44.523 45.100 -0.047 0.000 0.629 311 G HN 0.494 nan 8.290 nan 0.000 0.517 312 R N 1.196 121.642 120.500 -0.090 0.000 2.489 312 R HA 0.371 4.742 4.340 0.052 0.000 0.287 312 R C 1.771 178.033 176.300 -0.064 0.000 1.053 312 R CA 0.460 56.506 56.100 -0.090 0.000 1.036 312 R CB 0.653 30.858 30.300 -0.159 0.000 0.966 312 R HN 0.348 nan 8.270 nan 0.000 0.432 313 G N 2.491 111.279 108.800 -0.019 0.000 2.462 313 G HA2 -0.258 3.733 3.960 0.052 0.000 0.220 313 G HA3 -0.258 3.733 3.960 0.052 0.000 0.220 313 G C 0.615 175.536 174.900 0.035 0.000 1.121 313 G CA 0.554 45.658 45.100 0.008 0.000 0.758 313 G HN 0.586 nan 8.290 nan 0.000 0.559 314 D N 0.127 120.538 120.400 0.019 0.000 2.309 314 D HA -0.037 4.634 4.640 0.052 0.000 0.212 314 D C 1.985 178.371 176.300 0.144 0.000 0.968 314 D CA 0.450 54.495 54.000 0.076 0.000 0.882 314 D CB -0.015 40.745 40.800 -0.067 0.000 0.918 314 D HN 0.346 nan 8.370 nan 0.000 0.503 315 L N 0.017 121.242 121.223 0.004 0.000 2.628 315 L HA 0.170 4.541 4.340 0.052 0.000 0.229 315 L C 1.532 178.310 176.870 -0.153 0.000 1.137 315 L CA -0.183 54.595 54.840 -0.103 0.000 0.909 315 L CB -0.048 41.891 42.059 -0.200 0.000 1.137 315 L HN -0.065 nan 8.230 nan 0.000 0.470 316 N N 1.419 120.132 118.700 0.022 0.000 2.205 316 N HA -0.216 4.555 4.740 0.052 0.000 0.186 316 N C 1.860 177.465 175.510 0.159 0.000 1.015 316 N CA 1.472 54.556 53.050 0.057 0.000 0.862 316 N CB -0.033 38.529 38.487 0.126 0.000 0.986 316 N HN 0.553 nan 8.380 nan 0.000 0.429 317 W N 0.197 121.633 121.300 0.227 0.000 2.392 317 W HA -0.027 4.662 4.660 0.048 0.000 0.279 317 W C 1.207 177.941 176.519 0.359 0.000 1.225 317 W CA 0.306 57.840 57.345 0.314 0.000 1.233 317 W CB -1.007 28.572 29.460 0.198 0.000 1.122 317 W HN 0.023 nan 8.180 nan 0.000 0.561 318 I N 1.236 121.459 120.570 -0.578 0.000 2.493 318 I HA -0.222 3.979 4.170 0.052 0.000 0.254 318 I C 2.614 178.714 176.117 -0.028 0.000 1.160 318 I CA 1.264 62.328 61.300 -0.393 0.000 1.445 318 I CB -0.394 37.334 38.000 -0.452 0.000 1.086 318 I HN -0.111 nan 8.210 nan 0.000 0.433 319 E N 0.480 120.638 120.200 -0.071 0.000 2.072 319 E HA -0.190 4.191 4.350 0.052 0.000 0.191 319 E C 2.135 178.690 176.600 -0.076 0.000 0.985 319 E CA 1.490 57.823 56.400 -0.110 0.000 0.801 319 E CB -0.250 29.303 29.700 -0.246 0.000 0.750 319 E HN 0.570 nan 8.360 nan 0.000 0.452 320 Y N 1.430 121.803 120.300 0.123 0.000 2.220 320 Y HA -0.123 4.457 4.550 0.051 0.000 0.291 320 Y C 2.690 178.686 175.900 0.160 0.000 1.129 320 Y CA 1.115 59.303 58.100 0.146 0.000 1.161 320 Y CB -0.080 38.504 38.460 0.208 0.000 0.997 320 Y HN 0.042 nan 8.280 nan 0.000 0.522 321 Q N -0.151 119.927 119.800 0.463 0.000 2.123 321 Q HA -0.189 4.182 4.340 0.052 0.000 0.199 321 Q C 2.307 178.459 176.000 0.253 0.000 0.966 321 Q CA 1.124 57.250 55.803 0.538 0.000 0.845 321 Q CB -0.169 29.117 28.738 0.914 0.000 0.907 321 Q HN 0.403 nan 8.270 nan 0.000 0.439 322 R N 0.349 120.790 120.500 -0.098 0.000 2.115 322 R HA -0.083 4.288 4.340 0.052 0.000 0.230 322 R C 2.078 178.184 176.300 -0.322 0.000 1.111 322 R CA 1.075 56.795 56.100 -0.634 0.000 0.976 322 R CB -0.105 29.913 30.300 -0.469 0.000 0.870 322 R HN 0.203 nan 8.270 nan 0.000 0.445 323 A N 0.636 123.361 122.820 -0.158 0.000 1.930 323 A HA -0.148 4.203 4.320 0.052 0.000 0.217 323 A C 2.134 179.601 177.584 -0.195 0.000 1.175 323 A CA 1.288 53.237 52.037 -0.147 0.000 0.627 323 A CB -0.424 18.521 19.000 -0.092 0.000 0.815 323 A HN 0.353 nan 8.150 nan 0.000 0.443 324 R N -1.789 118.556 120.500 -0.259 0.000 2.062 324 R HA -0.016 4.355 4.340 0.052 0.000 0.226 324 R C 1.360 177.316 176.300 -0.574 0.000 1.125 324 R CA 1.699 57.497 56.100 -0.503 0.000 0.966 324 R CB -0.228 29.589 30.300 -0.805 0.000 0.861 324 R HN 0.463 nan 8.270 nan 0.000 0.433 325 F N -0.822 119.089 119.950 -0.064 0.000 2.714 325 F HA 0.366 4.924 4.527 0.052 0.000 0.294 325 F C 1.556 177.324 175.800 -0.054 0.000 1.120 325 F CA 0.578 58.575 58.000 -0.004 0.000 1.398 325 F CB 0.439 39.556 39.000 0.194 0.000 1.120 325 F HN 0.327 nan 8.300 nan 0.000 0.589 326 G N 1.057 109.809 108.800 -0.079 0.000 2.155 326 G HA2 -0.334 3.657 3.960 0.052 0.000 0.257 326 G HA3 -0.334 3.657 3.960 0.052 0.000 0.257 326 G C 0.375 175.234 174.900 -0.068 0.000 0.983 326 G CA 0.199 45.232 45.100 -0.112 0.000 0.676 326 G HN 0.390 nan 8.290 nan 0.000 0.528 327 F N -0.089 119.952 119.950 0.151 0.000 2.485 327 F HA 0.696 5.255 4.527 0.052 0.000 0.327 327 F C 0.772 176.646 175.800 0.124 0.000 1.203 327 F CA -1.070 57.010 58.000 0.134 0.000 1.295 327 F CB 0.212 39.311 39.000 0.166 0.000 1.191 327 F HN 0.484 nan 8.300 nan 0.000 0.588 328 A N 0.908 123.939 122.820 0.351 0.000 2.407 328 A HA 0.177 4.528 4.320 0.052 0.000 0.248 328 A C -0.278 177.457 177.584 0.252 0.000 1.082 328 A CA -0.338 51.824 52.037 0.209 0.000 0.785 328 A CB -0.006 19.075 19.000 0.135 0.000 1.020 328 A HN 0.807 nan 8.150 nan 0.000 0.489 329 D N 1.489 121.944 120.400 0.091 0.000 2.517 329 D HA 0.161 4.832 4.640 0.052 0.000 0.220 329 D C 0.965 177.179 176.300 -0.142 0.000 1.158 329 D CA 0.154 54.148 54.000 -0.011 0.000 0.992 329 D CB -0.053 40.726 40.800 -0.035 0.000 1.058 329 D HN 0.594 nan 8.370 nan 0.000 0.516 330 E N 1.339 121.425 120.200 -0.190 0.000 2.160 330 E HA -0.143 4.238 4.350 0.052 0.000 0.195 330 E C 1.405 177.771 176.600 -0.390 0.000 0.991 330 E CA 0.852 57.108 56.400 -0.239 0.000 0.810 330 E CB 0.229 29.809 29.700 -0.200 0.000 0.742 330 E HN 0.557 nan 8.360 nan 0.000 0.466 331 L N -1.049 119.766 121.223 -0.679 0.000 2.567 331 L HA 0.198 4.569 4.340 0.052 0.000 0.225 331 L C 1.329 177.775 176.870 -0.706 0.000 1.119 331 L CA 0.257 54.573 54.840 -0.872 0.000 0.871 331 L CB 0.343 41.419 42.059 -1.639 0.000 1.036 331 L HN 0.235 nan 8.230 nan 0.000 0.459 332 G N -0.606 107.933 108.800 -0.436 0.000 2.160 332 G HA2 -0.316 3.675 3.960 0.052 0.000 0.251 332 G HA3 -0.316 3.675 3.960 0.052 0.000 0.251 332 G C 0.540 175.403 174.900 -0.061 0.000 1.008 332 G CA 0.221 45.202 45.100 -0.198 0.000 0.724 332 G HN 0.195 nan 8.290 nan 0.000 0.514 333 F N -0.089 119.805 119.950 -0.095 0.000 2.259 333 F HA 0.239 4.796 4.527 0.050 0.000 0.298 333 F C 2.333 178.080 175.800 -0.088 0.000 1.088 333 F CA 0.618 58.571 58.000 -0.078 0.000 1.358 333 F CB -0.237 38.715 39.000 -0.079 0.000 1.040 333 F HN 0.194 nan 8.300 nan 0.000 0.505 334 M N 1.558 121.210 119.600 0.085 0.000 3.742 334 M HA 0.090 4.601 4.480 0.052 0.000 0.197 334 M C 1.290 177.537 176.300 -0.088 0.000 1.417 334 M CA 0.260 55.539 55.300 -0.035 0.000 1.653 334 M CB -1.585 30.974 32.600 -0.068 0.000 1.079 334 M HN 0.220 nan 8.290 nan 0.000 0.558 335 T N -2.020 112.504 114.554 -0.051 0.000 3.252 335 T HA 0.200 4.582 4.350 0.052 0.000 0.233 335 T C 0.937 175.587 174.700 -0.083 0.000 0.975 335 T CA 0.160 62.224 62.100 -0.059 0.000 1.318 335 T CB -0.437 68.421 68.868 -0.016 0.000 1.014 335 T HN 0.312 nan 8.240 nan 0.000 0.418 336 V N 1.103 120.981 119.914 -0.059 0.000 3.083 336 V HA 0.589 4.740 4.120 0.052 0.000 0.306 336 V C -2.795 173.248 176.094 -0.085 0.000 1.077 336 V CA -2.455 59.806 62.300 -0.064 0.000 1.073 336 V CB -0.015 31.784 31.823 -0.040 0.000 1.081 336 V HN 0.210 nan 8.190 nan 0.000 0.474 337 P HA 0.403 nan 4.420 nan 0.000 0.269 337 P C -0.665 176.616 177.300 -0.032 0.000 1.215 337 P CA 0.107 63.165 63.100 -0.070 0.000 0.780 337 P CB 0.338 32.010 31.700 -0.046 0.000 0.898 338 I N 2.081 122.642 120.570 -0.016 0.000 2.474 338 I HA 0.483 4.684 4.170 0.052 0.000 0.294 338 I C -0.637 175.554 176.117 0.123 0.000 1.005 338 I CA -0.694 60.619 61.300 0.023 0.000 1.113 338 I CB 1.428 39.408 38.000 -0.032 0.000 1.289 338 I HN 0.266 nan 8.210 nan 0.000 0.436 339 F N 5.268 125.202 119.950 -0.027 0.000 2.557 339 F HA 0.457 5.015 4.527 0.051 0.000 0.316 339 F C -1.408 174.399 175.800 0.011 0.000 1.141 339 F CA -0.413 57.585 58.000 -0.004 0.000 0.922 339 F CB 1.461 40.456 39.000 -0.009 0.000 1.194 339 F HN 0.368 nan 8.300 nan 0.000 0.443 340 D N 8.044 128.175 120.400 -0.448 0.000 2.402 340 D HA 0.421 5.092 4.640 0.052 0.000 0.252 340 D C -2.281 173.708 176.300 -0.517 0.000 1.294 340 D CA -2.209 51.577 54.000 -0.356 0.000 0.948 340 D CB 2.385 43.128 40.800 -0.094 0.000 1.202 340 D HN 0.141 nan 8.370 nan 0.000 0.561 341 P HA -0.150 nan 4.420 nan 0.000 0.216 341 P C 0.965 178.193 177.300 -0.120 0.000 1.153 341 P CA 1.159 64.038 63.100 -0.369 0.000 0.858 341 P CB 0.247 31.831 31.700 -0.193 0.000 0.789 342 R N -1.098 119.373 120.500 -0.049 0.000 2.237 342 R HA 0.008 4.380 4.340 0.052 0.000 0.219 342 R C 0.780 177.199 176.300 0.197 0.000 1.080 342 R CA 1.476 57.652 56.100 0.128 0.000 0.995 342 R CB -0.729 29.603 30.300 0.053 0.000 0.875 342 R HN 0.306 nan 8.270 nan 0.000 0.462 343 T N -3.406 111.128 114.554 -0.033 0.000 3.416 343 T HA 0.401 4.783 4.350 0.052 0.000 0.245 343 T C 0.806 175.192 174.700 -0.523 0.000 1.081 343 T CA -0.079 61.862 62.100 -0.266 0.000 1.190 343 T CB 1.069 69.911 68.868 -0.042 0.000 1.068 343 T HN 0.273 nan 8.240 nan 0.000 0.580 344 G N -0.007 108.368 108.800 -0.709 0.000 2.159 344 G HA2 0.181 4.172 3.960 0.052 0.000 0.256 344 G HA3 0.181 4.172 3.960 0.052 0.000 0.256 344 G C 0.966 175.838 174.900 -0.046 0.000 0.977 344 G CA 0.292 45.075 45.100 -0.528 0.000 0.652 344 G HN 1.992 nan 8.290 nan 0.000 0.531 345 G N -1.025 107.662 108.800 -0.188 0.000 2.513 345 G HA2 0.199 4.190 3.960 0.052 0.000 0.227 345 G HA3 0.199 4.190 3.960 0.052 0.000 0.227 345 G C 0.331 175.149 174.900 -0.135 0.000 1.176 345 G CA 0.853 45.777 45.100 -0.292 0.000 0.967 345 G HN 1.937 nan 8.290 nan 0.000 0.587 346 S N 1.325 117.147 115.700 0.203 0.000 2.405 346 S HA 0.565 5.067 4.470 0.052 0.000 0.291 346 S C 1.437 176.073 174.600 0.060 0.000 1.137 346 S CA 0.739 59.067 58.200 0.213 0.000 1.061 346 S CB 0.592 63.966 63.200 0.291 0.000 1.001 346 S HN 1.948 nan 8.310 nan 0.000 0.507 347 A N 4.570 127.347 122.820 -0.070 0.000 2.119 347 A HA 0.053 4.404 4.320 0.052 0.000 0.216 347 A C 2.079 179.532 177.584 -0.218 0.000 1.152 347 A CA 1.424 53.248 52.037 -0.354 0.000 0.708 347 A CB -0.800 17.774 19.000 -0.710 0.000 0.805 347 A HN 0.760 nan 8.150 nan 0.000 0.460 348 T N 0.179 114.680 114.554 -0.089 0.000 2.777 348 T HA -0.133 4.249 4.350 0.052 0.000 0.266 348 T C 1.815 176.559 174.700 0.073 0.000 1.040 348 T CA 1.582 63.663 62.100 -0.032 0.000 1.141 348 T CB -0.296 68.528 68.868 -0.073 0.000 0.868 348 T HN 0.374 nan 8.240 nan 0.000 0.444 349 L N 0.493 121.752 121.223 0.060 0.000 2.109 349 L HA 0.168 4.539 4.340 0.052 0.000 0.207 349 L C 1.881 178.802 176.870 0.084 0.000 1.086 349 L CA 1.563 56.453 54.840 0.083 0.000 0.760 349 L CB -0.337 41.768 42.059 0.076 0.000 0.910 349 L HN 0.222 nan 8.230 nan 0.000 0.437 350 L N -1.322 119.930 121.223 0.049 0.000 2.477 350 L HA 0.229 4.600 4.340 0.052 0.000 0.220 350 L C 1.816 178.697 176.870 0.019 0.000 1.106 350 L CA 0.623 55.490 54.840 0.045 0.000 0.851 350 L CB -0.283 41.830 42.059 0.091 0.000 0.994 350 L HN 0.325 nan 8.230 nan 0.000 0.462 351 A N -1.971 120.826 122.820 -0.039 0.000 2.425 351 A HA 0.092 4.443 4.320 0.052 0.000 0.201 351 A C 0.181 177.756 177.584 -0.015 0.000 1.431 351 A CA -0.264 51.744 52.037 -0.048 0.000 1.066 351 A CB 0.068 18.986 19.000 -0.137 0.000 1.318 351 A HN 0.175 nan 8.150 nan 0.000 0.534 352 Y N 3.383 123.626 120.300 -0.095 0.000 2.442 352 Y HA 0.425 5.007 4.550 0.053 0.000 0.330 352 Y C 0.155 176.034 175.900 -0.035 0.000 1.129 352 Y CA -0.165 57.892 58.100 -0.072 0.000 1.365 352 Y CB 0.541 38.971 38.460 -0.051 0.000 1.233 352 Y HN 0.272 nan 8.280 nan 0.000 0.529 353 K N 7.220 127.172 120.400 -0.747 0.000 2.463 353 K HA 0.546 4.897 4.320 0.052 0.000 0.255 353 K C -2.932 173.158 176.600 -0.851 0.000 0.942 353 K CA -1.866 53.982 56.287 -0.731 0.000 0.814 353 K CB 1.530 33.710 32.500 -0.533 0.000 1.122 353 K HN 0.391 nan 8.250 nan 0.000 0.425 354 P HA 0.000 nan 4.420 nan 0.000 0.216 354 P CA 0.000 62.888 63.100 -0.353 0.000 0.800 354 P CB 0.000 31.639 31.700 -0.101 0.000 0.726