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 3evh_1_B 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 GDTSCCNNAS YWRGQEATII DATA SEQUENCE GVISKDDELF RWGLGRYVQA MGLINEDGSF VHEMTRHEQS LHYQNYAMLP DATA SEQUENCE LTMIAETASR QGIDLYAYKE NGRDIHSARK FVFAAVKNPD LIKKYASEPQ DATA SEQUENCE DTRAFKPGRG DLNWIEYQRA RFGFADELGF MTVPIFDPRT GGSATLLAYK DATA SEQUENCE PQG 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 3.951 3.960 -0.015 0.000 0.244 4 G C 0.000 174.835 174.900 -0.109 0.000 0.946 4 G CA 0.000 45.037 45.100 -0.105 0.000 0.502 5 S N 0.894 116.543 115.700 -0.086 0.000 2.390 5 S HA -0.216 4.245 4.470 -0.015 0.000 0.234 5 S C 1.117 175.722 174.600 0.008 0.000 1.063 5 S CA 2.106 60.289 58.200 -0.029 0.000 1.108 5 S CB -0.474 62.728 63.200 0.005 0.000 0.975 5 S HN 1.294 nan 8.310 nan 0.000 0.442 6 H N -1.134 117.904 119.070 -0.054 0.000 2.710 6 H HA 0.676 5.223 4.556 -0.015 0.000 0.361 6 H C -2.616 172.629 175.328 -0.139 0.000 1.175 6 H CA -2.302 53.697 56.048 -0.081 0.000 1.206 6 H CB 0.532 30.245 29.762 -0.081 0.000 1.750 6 H HN -0.114 nan 8.280 nan 0.000 0.553 7 P HA -0.067 nan 4.420 nan 0.000 0.223 7 P C -0.280 176.667 177.300 -0.589 0.000 1.144 7 P CA 1.290 64.144 63.100 -0.410 0.000 0.783 7 P CB 0.038 31.326 31.700 -0.687 0.000 0.771 8 F N -1.918 118.066 119.950 0.056 0.000 2.791 8 F HA 0.199 4.718 4.527 -0.014 0.000 0.308 8 F C 1.358 177.076 175.800 -0.137 0.000 1.138 8 F CA -0.239 57.752 58.000 -0.016 0.000 1.294 8 F CB -0.034 38.967 39.000 0.001 0.000 0.975 8 F HN -0.228 nan 8.300 nan 0.000 0.512 9 D N 0.417 120.645 120.400 -0.287 0.000 2.378 9 D HA -0.052 4.579 4.640 -0.015 0.000 0.227 9 D C 1.526 177.770 176.300 -0.093 0.000 1.012 9 D CA 0.946 54.755 54.000 -0.319 0.000 0.905 9 D CB 0.203 40.735 40.800 -0.446 0.000 0.895 9 D HN 0.417 nan 8.370 nan 0.000 0.532 10 Q N -0.585 119.199 119.800 -0.026 0.000 2.247 10 Q HA 0.287 4.618 4.340 -0.015 0.000 0.211 10 Q C 0.415 176.468 176.000 0.087 0.000 0.861 10 Q CA -0.281 55.535 55.803 0.021 0.000 0.949 10 Q CB 1.066 29.808 28.738 0.006 0.000 1.115 10 Q HN 0.067 nan 8.270 nan 0.000 0.507 11 A N 1.154 124.056 122.820 0.136 0.000 2.483 11 A HA 0.327 4.638 4.320 -0.015 0.000 0.238 11 A C 0.196 177.945 177.584 0.275 0.000 1.070 11 A CA -0.129 52.040 52.037 0.220 0.000 0.770 11 A CB 0.210 19.342 19.000 0.220 0.000 1.008 11 A HN 0.173 nan 8.150 nan 0.000 0.497 12 V N 0.363 120.440 119.914 0.272 0.000 2.914 12 V HA 0.684 4.795 4.120 -0.015 0.000 0.314 12 V C -0.105 176.025 176.094 0.061 0.000 1.084 12 V CA -0.970 61.444 62.300 0.190 0.000 0.963 12 V CB 1.501 33.377 31.823 0.089 0.000 1.025 12 V HN 0.682 nan 8.190 nan 0.000 0.432 13 V N 4.776 124.595 119.914 -0.159 0.000 2.446 13 V HA 0.196 4.307 4.120 -0.015 0.000 0.276 13 V C 1.441 177.424 176.094 -0.185 0.000 1.030 13 V CA -0.049 61.999 62.300 -0.422 0.000 1.033 13 V CB 0.399 31.959 31.823 -0.439 0.000 0.993 13 V HN 0.984 nan 8.190 nan 0.000 0.477 14 K N 2.673 122.985 120.400 -0.146 0.000 2.116 14 K HA 0.047 4.358 4.320 -0.015 0.000 0.203 14 K C 0.412 176.974 176.600 -0.063 0.000 1.052 14 K CA 0.721 56.970 56.287 -0.063 0.000 0.952 14 K CB 0.208 32.694 32.500 -0.025 0.000 0.729 14 K HN 0.749 nan 8.250 nan 0.000 0.446 15 D N -0.458 119.889 120.400 -0.088 0.000 2.470 15 D HA 0.157 4.788 4.640 -0.015 0.000 0.233 15 D C -2.501 173.755 176.300 -0.073 0.000 1.372 15 D CA -1.883 52.082 54.000 -0.058 0.000 0.994 15 D CB 1.828 42.609 40.800 -0.030 0.000 1.377 15 D HN -0.242 nan 8.370 nan 0.000 0.586 16 P HA 0.031 nan 4.420 nan 0.000 0.242 16 P C 0.980 178.264 177.300 -0.025 0.000 1.197 16 P CA 0.744 63.806 63.100 -0.064 0.000 0.765 16 P CB 0.114 31.783 31.700 -0.051 0.000 0.936 17 T N -5.043 109.505 114.554 -0.010 0.000 3.069 17 T HA 0.355 4.696 4.350 -0.015 0.000 0.252 17 T C 1.626 176.341 174.700 0.026 0.000 1.053 17 T CA 0.355 62.464 62.100 0.015 0.000 0.964 17 T CB -0.497 68.383 68.868 0.021 0.000 1.005 17 T HN -0.047 nan 8.240 nan 0.000 0.532 18 A N 1.148 123.975 122.820 0.012 0.000 2.119 18 A HA 0.383 4.694 4.320 -0.015 0.000 0.217 18 A C 1.489 179.101 177.584 0.045 0.000 1.153 18 A CA 0.867 52.917 52.037 0.021 0.000 0.692 18 A CB -0.954 18.050 19.000 0.007 0.000 0.799 18 A HN 0.825 nan 8.150 nan 0.000 0.458 19 S N -2.447 113.300 115.700 0.079 0.000 3.251 19 S HA -0.302 4.159 4.470 -0.015 0.000 0.633 19 S C 0.547 175.279 174.600 0.220 0.000 2.788 19 S CA 1.650 59.945 58.200 0.158 0.000 3.086 19 S CB -1.472 61.774 63.200 0.078 0.000 0.327 19 S HN 1.710 nan 8.310 nan 0.000 1.718 20 Y N -0.189 120.189 120.300 0.130 0.000 2.612 20 Y HA 0.676 5.217 4.550 -0.015 0.000 0.250 20 Y C 0.152 176.106 175.900 0.090 0.000 1.175 20 Y CA 0.150 58.317 58.100 0.111 0.000 1.205 20 Y CB -0.083 38.465 38.460 0.146 0.000 1.201 20 Y HN 0.776 nan 8.280 nan 0.000 0.532 21 V N -3.499 116.277 119.914 -0.229 0.000 3.232 21 V HA 0.411 4.522 4.120 -0.015 0.000 0.303 21 V C -1.359 174.680 176.094 -0.091 0.000 1.311 21 V CA -1.136 61.075 62.300 -0.149 0.000 1.061 21 V CB 2.001 33.693 31.823 -0.220 0.000 1.085 21 V HN 0.011 nan 8.190 nan 0.000 0.447 22 D N 0.979 121.349 120.400 -0.050 0.000 2.402 22 D HA 0.331 4.962 4.640 -0.015 0.000 0.235 22 D C 1.019 177.299 176.300 -0.033 0.000 1.226 22 D CA 0.292 54.274 54.000 -0.031 0.000 0.918 22 D CB 1.308 42.094 40.800 -0.023 0.000 1.043 22 D HN 0.447 nan 8.370 nan 0.000 0.506 23 V N 4.953 124.851 119.914 -0.027 0.000 2.261 23 V HA -0.230 3.881 4.120 -0.015 0.000 0.246 23 V C 2.522 178.607 176.094 -0.015 0.000 1.047 23 V CA 1.509 63.798 62.300 -0.018 0.000 1.015 23 V CB -0.309 31.530 31.823 0.028 0.000 0.642 23 V HN 0.542 nan 8.190 nan 0.000 0.446 24 K N -0.127 120.270 120.400 -0.004 0.000 2.032 24 K HA -0.177 4.134 4.320 -0.015 0.000 0.209 24 K C 2.299 178.898 176.600 -0.001 0.000 1.048 24 K CA 1.589 57.872 56.287 -0.007 0.000 0.927 24 K CB -0.423 32.079 32.500 0.003 0.000 0.712 24 K HN 0.478 nan 8.250 nan 0.000 0.441 25 A N 1.277 124.099 122.820 0.002 0.000 1.873 25 A HA -0.181 4.130 4.320 -0.015 0.000 0.215 25 A C 2.074 179.680 177.584 0.036 0.000 1.186 25 A CA 1.569 53.612 52.037 0.011 0.000 0.616 25 A CB -0.421 18.574 19.000 -0.009 0.000 0.823 25 A HN 0.124 nan 8.150 nan 0.000 0.442 26 R N 0.107 120.620 120.500 0.022 0.000 2.096 26 R HA -0.092 4.239 4.340 -0.015 0.000 0.235 26 R C 2.215 178.569 176.300 0.090 0.000 1.127 26 R CA 1.905 58.043 56.100 0.063 0.000 0.968 26 R CB -0.624 29.691 30.300 0.025 0.000 0.861 26 R HN 0.573 nan 8.270 nan 0.000 0.440 27 R N -0.546 119.970 120.500 0.026 0.000 2.073 27 R HA -0.120 4.211 4.340 -0.015 0.000 0.234 27 R C 2.077 178.382 176.300 0.008 0.000 1.134 27 R CA 2.259 58.355 56.100 -0.006 0.000 0.952 27 R CB -0.659 29.608 30.300 -0.056 0.000 0.850 27 R HN 0.463 nan 8.270 nan 0.000 0.433 28 T N -1.658 112.912 114.554 0.027 0.000 2.904 28 T HA -0.163 4.178 4.350 -0.015 0.000 0.267 28 T C 1.739 176.469 174.700 0.051 0.000 1.059 28 T CA 1.140 63.254 62.100 0.023 0.000 1.137 28 T CB -0.469 68.413 68.868 0.024 0.000 0.879 28 T HN 0.385 nan 8.240 nan 0.000 0.467 29 F N 1.457 121.382 119.950 -0.041 0.000 2.202 29 F HA 0.101 4.619 4.527 -0.014 0.000 0.301 29 F C 1.904 177.680 175.800 -0.041 0.000 1.082 29 F CA 1.085 59.058 58.000 -0.044 0.000 1.313 29 F CB -0.213 38.755 39.000 -0.054 0.000 1.024 29 F HN 0.120 nan 8.300 nan 0.000 0.495 30 L N -0.227 120.918 121.223 -0.131 0.000 2.072 30 L HA -0.185 4.146 4.340 -0.015 0.000 0.205 30 L C 2.330 179.074 176.870 -0.210 0.000 1.079 30 L CA 1.392 56.104 54.840 -0.213 0.000 0.752 30 L CB -0.631 41.399 42.059 -0.049 0.000 0.906 30 L HN 0.179 nan 8.230 nan 0.000 0.436 31 Q N -1.379 118.342 119.800 -0.132 0.000 2.432 31 Q HA -0.014 4.317 4.340 -0.015 0.000 0.205 31 Q C 1.617 177.548 176.000 -0.115 0.000 0.945 31 Q CA 0.358 56.099 55.803 -0.104 0.000 0.924 31 Q CB 0.532 29.231 28.738 -0.064 0.000 1.016 31 Q HN 0.394 nan 8.270 nan 0.000 0.503 32 S N -0.673 114.935 115.700 -0.153 0.000 2.836 32 S HA 0.245 4.706 4.470 -0.015 0.000 0.164 32 S C 0.727 175.194 174.600 -0.222 0.000 0.714 32 S CA 0.037 58.155 58.200 -0.137 0.000 0.906 32 S CB -0.653 62.503 63.200 -0.074 0.000 0.702 32 S HN 0.522 nan 8.310 nan 0.000 0.571 33 G N 2.152 110.764 108.800 -0.313 0.000 3.568 33 G HA2 -0.194 3.757 3.960 -0.015 0.000 0.233 33 G HA3 -0.194 3.757 3.960 -0.015 0.000 0.233 33 G C -0.099 174.624 174.900 -0.295 0.000 1.064 33 G CA 0.219 45.087 45.100 -0.386 0.000 0.931 33 G HN 0.615 nan 8.290 nan 0.000 0.493 34 Q N 0.340 120.046 119.800 -0.158 0.000 2.307 34 Q HA 0.312 4.643 4.340 -0.015 0.000 0.261 34 Q C -0.690 175.240 176.000 -0.116 0.000 1.051 34 Q CA -0.775 54.968 55.803 -0.101 0.000 0.911 34 Q CB 0.462 29.180 28.738 -0.034 0.000 1.227 34 Q HN 0.266 nan 8.270 nan 0.000 0.418 35 L N 5.407 126.553 121.223 -0.127 0.000 2.281 35 L HA 0.171 4.503 4.340 -0.015 0.000 0.285 35 L C 0.179 177.046 176.870 -0.004 0.000 1.074 35 L CA 0.092 54.881 54.840 -0.085 0.000 0.817 35 L CB 0.862 42.861 42.059 -0.101 0.000 1.168 35 L HN 0.802 nan 8.230 nan 0.000 0.434 36 D N 0.955 121.391 120.400 0.061 0.000 2.380 36 D HA -0.004 4.627 4.640 -0.015 0.000 0.254 36 D C 0.538 176.874 176.300 0.061 0.000 1.288 36 D CA -0.308 53.737 54.000 0.074 0.000 1.008 36 D CB 0.530 41.407 40.800 0.128 0.000 1.099 36 D HN 0.406 nan 8.370 nan 0.000 0.537 37 D N -1.146 119.281 120.400 0.044 0.000 2.117 37 D HA -0.122 4.509 4.640 -0.015 0.000 0.197 37 D C 2.001 178.309 176.300 0.012 0.000 0.987 37 D CA 1.144 55.154 54.000 0.017 0.000 0.829 37 D CB -0.105 40.698 40.800 0.005 0.000 0.961 37 D HN 0.367 nan 8.370 nan 0.000 0.460 38 R N -0.326 120.184 120.500 0.016 0.000 2.105 38 R HA -0.116 4.215 4.340 -0.015 0.000 0.239 38 R C 1.920 178.221 176.300 0.000 0.000 1.135 38 R CA 0.696 56.767 56.100 -0.048 0.000 0.967 38 R CB -0.204 29.981 30.300 -0.192 0.000 0.861 38 R HN 0.121 nan 8.270 nan 0.000 0.442 39 L N 1.166 122.459 121.223 0.117 0.000 2.044 39 L HA -0.097 4.234 4.340 -0.015 0.000 0.205 39 L C 1.747 178.644 176.870 0.045 0.000 1.075 39 L CA 1.790 56.713 54.840 0.138 0.000 0.747 39 L CB -0.533 41.643 42.059 0.194 0.000 0.903 39 L HN 0.032 nan 8.230 nan 0.000 0.435 40 K N -0.680 119.732 120.400 0.021 0.000 2.074 40 K HA -0.160 4.151 4.320 -0.015 0.000 0.209 40 K C 1.935 178.527 176.600 -0.014 0.000 1.048 40 K CA 1.519 57.801 56.287 -0.008 0.000 0.926 40 K CB -0.354 32.139 32.500 -0.012 0.000 0.713 40 K HN 0.370 nan 8.250 nan 0.000 0.444 41 A N 0.862 123.674 122.820 -0.015 0.000 2.119 41 A HA 0.029 4.340 4.320 -0.015 0.000 0.217 41 A C 2.101 179.665 177.584 -0.033 0.000 1.153 41 A CA 1.427 53.447 52.037 -0.028 0.000 0.692 41 A CB -0.331 18.648 19.000 -0.034 0.000 0.799 41 A HN 0.319 nan 8.150 nan 0.000 0.458 42 A N -0.644 122.165 122.820 -0.019 0.000 2.238 42 A HA 0.429 4.740 4.320 -0.015 0.000 0.210 42 A C 0.773 178.349 177.584 -0.015 0.000 1.179 42 A CA -0.292 51.737 52.037 -0.013 0.000 0.827 42 A CB -0.299 18.710 19.000 0.014 0.000 0.856 42 A HN 0.406 nan 8.150 nan 0.000 0.488 43 L N 2.356 123.567 121.223 -0.019 0.000 2.462 43 L HA 0.183 4.514 4.340 -0.015 0.000 0.272 43 L C -1.881 174.964 176.870 -0.043 0.000 1.166 43 L CA -1.491 53.335 54.840 -0.024 0.000 0.880 43 L CB 0.047 42.091 42.059 -0.025 0.000 1.142 43 L HN 0.182 nan 8.230 nan 0.000 0.473 44 P HA 0.094 nan 4.420 nan 0.000 0.272 44 P C -1.188 176.082 177.300 -0.050 0.000 1.223 44 P CA -0.551 62.505 63.100 -0.073 0.000 0.784 44 P CB 0.434 32.087 31.700 -0.078 0.000 0.923 45 K N 1.209 121.581 120.400 -0.045 0.000 2.227 45 K HA 0.304 4.615 4.320 -0.015 0.000 0.280 45 K C -0.008 176.654 176.600 0.104 0.000 1.041 45 K CA -0.652 55.640 56.287 0.008 0.000 0.905 45 K CB 1.066 33.558 32.500 -0.013 0.000 1.068 45 K HN 0.315 nan 8.250 nan 0.000 0.470 46 E N 2.328 122.600 120.200 0.121 0.000 2.418 46 E HA 0.004 4.346 4.350 -0.015 0.000 0.261 46 E C -0.737 176.069 176.600 0.343 0.000 1.070 46 E CA 0.306 56.841 56.400 0.226 0.000 0.931 46 E CB 0.315 30.138 29.700 0.204 0.000 0.954 46 E HN 0.694 nan 8.360 nan 0.000 0.439 47 Y N -1.688 118.720 120.300 0.179 0.000 2.677 47 Y HA 0.207 4.751 4.550 -0.009 0.000 0.334 47 Y C -1.117 174.877 175.900 0.156 0.000 1.196 47 Y CA -1.404 56.770 58.100 0.123 0.000 1.059 47 Y CB 0.894 39.397 38.460 0.072 0.000 1.315 47 Y HN 0.219 nan 8.280 nan 0.000 0.455 48 D N 2.036 122.451 120.400 0.024 0.000 2.470 48 D HA 0.110 4.741 4.640 -0.015 0.000 0.226 48 D C 1.131 177.353 176.300 -0.131 0.000 1.196 48 D CA -0.016 53.932 54.000 -0.086 0.000 0.979 48 D CB 0.412 41.215 40.800 0.005 0.000 1.059 48 D HN 0.806 nan 8.370 nan 0.000 0.515 49 c N 1.219 119.553 118.600 -0.445 0.000 2.437 49 c HA -0.085 4.476 4.570 -0.015 0.000 0.283 49 c C 2.322 176.390 174.090 -0.035 0.000 1.424 49 c CA 0.798 56.969 56.329 -0.263 0.000 1.782 49 c CB -1.666 40.649 42.510 -0.324 0.000 1.833 49 c HN 0.616 nan 8.230 nan 0.000 0.532 50 T N -0.777 113.739 114.554 -0.063 0.000 3.035 50 T HA -0.094 4.247 4.350 -0.015 0.000 0.268 50 T C 1.407 176.115 174.700 0.013 0.000 1.109 50 T CA 1.970 64.055 62.100 -0.025 0.000 1.119 50 T CB -0.889 67.953 68.868 -0.044 0.000 0.900 50 T HN 0.781 nan 8.240 nan 0.000 0.503 51 T N -1.247 113.327 114.554 0.034 0.000 3.054 51 T HA 0.242 4.583 4.350 -0.015 0.000 0.255 51 T C 0.362 175.109 174.700 0.079 0.000 1.035 51 T CA -0.549 61.581 62.100 0.050 0.000 0.941 51 T CB -0.184 68.712 68.868 0.046 0.000 1.026 51 T HN 0.665 nan 8.240 nan 0.000 0.533 52 E N 1.437 121.706 120.200 0.115 0.000 2.354 52 E HA 0.501 4.842 4.350 -0.015 0.000 0.269 52 E C -0.414 176.249 176.600 0.104 0.000 1.036 52 E CA -0.734 55.752 56.400 0.144 0.000 0.876 52 E CB 0.858 30.712 29.700 0.257 0.000 1.009 52 E HN 0.377 nan 8.360 nan 0.000 0.416 53 A N 4.069 126.941 122.820 0.087 0.000 2.302 53 A HA 0.314 4.625 4.320 -0.015 0.000 0.295 53 A C 0.074 177.712 177.584 0.089 0.000 1.235 53 A CA -0.323 51.759 52.037 0.076 0.000 0.876 53 A CB 0.218 19.253 19.000 0.059 0.000 1.133 53 A HN 0.696 nan 8.150 nan 0.000 0.533 54 T N 1.171 115.788 114.554 0.105 0.000 2.943 54 T HA 0.710 5.051 4.350 -0.015 0.000 0.284 54 T C -2.715 172.091 174.700 0.177 0.000 1.015 54 T CA -2.092 60.087 62.100 0.132 0.000 1.042 54 T CB 1.125 70.073 68.868 0.133 0.000 1.055 54 T HN 0.408 nan 8.240 nan 0.000 0.500 55 P HA 0.190 nan 4.420 nan 0.000 0.266 55 P C -0.544 176.994 177.300 0.396 0.000 1.195 55 P CA -0.323 62.944 63.100 0.280 0.000 0.768 55 P CB 0.339 32.249 31.700 0.350 0.000 0.838 56 N N 3.084 121.879 118.700 0.158 0.000 2.518 56 N HA 0.284 5.015 4.740 -0.015 0.000 0.283 56 N C -2.164 173.136 175.510 -0.351 0.000 1.119 56 N CA -1.530 51.505 53.050 -0.024 0.000 0.983 56 N CB 0.090 38.536 38.487 -0.067 0.000 1.139 56 N HN 0.340 nan 8.380 nan 0.000 0.465 57 P HA 0.052 nan 4.420 nan 0.000 0.274 57 P C -0.532 176.350 177.300 -0.697 0.000 1.237 57 P CA -0.233 62.026 63.100 -1.402 0.000 0.793 57 P CB 0.869 31.687 31.700 -1.469 0.000 0.977 58 Q N 1.146 120.584 119.800 -0.603 0.000 2.271 58 Q HA 0.035 4.366 4.340 -0.015 0.000 0.273 58 Q C 0.164 176.028 176.000 -0.228 0.000 1.051 58 Q CA 0.061 55.692 55.803 -0.286 0.000 0.901 58 Q CB 0.339 29.002 28.738 -0.126 0.000 1.174 58 Q HN 0.314 nan 8.270 nan 0.000 0.385 59 Q N 1.595 121.296 119.800 -0.166 0.000 2.293 59 Q HA 0.356 4.687 4.340 -0.015 0.000 0.251 59 Q C 0.589 176.546 176.000 -0.073 0.000 0.930 59 Q CA 0.573 56.300 55.803 -0.126 0.000 0.893 59 Q CB 1.478 30.151 28.738 -0.107 0.000 1.215 59 Q HN 0.929 nan 8.270 nan 0.000 0.425 60 G N 2.228 110.994 108.800 -0.057 0.000 2.552 60 G HA2 -0.321 3.630 3.960 -0.015 0.000 0.265 60 G HA3 -0.321 3.630 3.960 -0.015 0.000 0.265 60 G C -0.261 174.638 174.900 -0.002 0.000 1.234 60 G CA 0.094 45.178 45.100 -0.026 0.000 0.944 60 G HN 0.700 nan 8.290 nan 0.000 0.568 61 E N 0.311 120.519 120.200 0.014 0.000 2.415 61 E HA 0.243 4.584 4.350 -0.015 0.000 0.263 61 E C 1.001 177.637 176.600 0.061 0.000 0.995 61 E CA -0.249 56.178 56.400 0.045 0.000 0.915 61 E CB 0.183 29.911 29.700 0.046 0.000 0.951 61 E HN 0.515 nan 8.360 nan 0.000 0.449 62 M N 6.007 125.671 119.600 0.106 0.000 2.429 62 M HA 0.119 4.590 4.480 -0.015 0.000 0.334 62 M C -1.613 174.742 176.300 0.092 0.000 1.560 62 M CA -0.132 55.233 55.300 0.108 0.000 1.291 62 M CB 0.051 32.732 32.600 0.136 0.000 1.754 62 M HN 0.202 nan 8.290 nan 0.000 0.456 63 V N 6.540 126.497 119.914 0.071 0.000 2.555 63 V HA 0.496 4.607 4.120 -0.015 0.000 0.302 63 V C -0.048 176.076 176.094 0.050 0.000 1.038 63 V CA -0.833 61.504 62.300 0.060 0.000 0.887 63 V CB 2.175 34.032 31.823 0.057 0.000 0.991 63 V HN 0.611 nan 8.190 nan 0.000 0.434 64 I N 5.523 126.117 120.570 0.040 0.000 2.359 64 I HA 0.389 4.550 4.170 -0.015 0.000 0.284 64 I C -2.142 174.031 176.117 0.093 0.000 1.018 64 I CA -1.926 59.397 61.300 0.040 0.000 1.173 64 I CB 1.196 39.201 38.000 0.009 0.000 1.326 64 I HN 0.435 nan 8.210 nan 0.000 0.462 65 P HA 0.197 nan 4.420 nan 0.000 0.271 65 P C 0.144 177.584 177.300 0.233 0.000 1.233 65 P CA -0.515 62.680 63.100 0.157 0.000 0.789 65 P CB 0.666 32.462 31.700 0.160 0.000 0.951 66 R N 1.146 121.733 120.500 0.146 0.000 2.623 66 R HA 0.011 4.342 4.340 -0.015 0.000 0.271 66 R C 1.681 177.973 176.300 -0.012 0.000 1.043 66 R CA 0.134 56.286 56.100 0.086 0.000 1.083 66 R CB 0.233 30.568 30.300 0.058 0.000 0.974 66 R HN 0.427 nan 8.270 nan 0.000 0.436 67 R N 2.520 122.866 120.500 -0.257 0.000 2.090 67 R HA -0.072 4.260 4.340 -0.015 0.000 0.228 67 R C -0.212 175.648 176.300 -0.732 0.000 1.110 67 R CA 1.338 56.882 56.100 -0.925 0.000 0.973 67 R CB 0.156 29.861 30.300 -0.992 0.000 0.869 67 R HN 0.564 nan 8.270 nan 0.000 0.440 68 Y N -0.605 119.580 120.300 -0.192 0.000 2.429 68 Y HA 0.205 4.746 4.550 -0.014 0.000 0.342 68 Y C 0.810 176.663 175.900 -0.079 0.000 1.004 68 Y CA -0.996 57.028 58.100 -0.128 0.000 1.075 68 Y CB 1.934 40.329 38.460 -0.108 0.000 1.214 68 Y HN -0.150 nan 8.280 nan 0.000 0.455 69 L N 0.402 121.693 121.223 0.114 0.000 2.095 69 L HA -0.088 4.244 4.340 -0.015 0.000 0.204 69 L C 1.651 178.530 176.870 0.015 0.000 1.080 69 L CA 0.965 55.833 54.840 0.046 0.000 0.759 69 L CB -0.320 41.755 42.059 0.027 0.000 0.914 69 L HN 0.554 nan 8.230 nan 0.000 0.439 70 S N -0.775 114.898 115.700 -0.044 0.000 2.184 70 S HA 0.191 4.652 4.470 -0.015 0.000 0.159 70 S C 0.926 175.506 174.600 -0.034 0.000 1.364 70 S CA 0.246 58.367 58.200 -0.132 0.000 2.236 70 S CB -0.281 62.639 63.200 -0.465 0.000 0.365 70 S HN 0.383 nan 8.310 nan 0.000 0.359 71 G N 0.994 109.783 108.800 -0.017 0.000 3.329 71 G HA2 0.132 4.083 3.960 -0.015 0.000 0.180 71 G HA3 0.132 4.083 3.960 -0.015 0.000 0.180 71 G C 0.230 175.207 174.900 0.128 0.000 1.640 71 G CA 0.147 45.350 45.100 0.172 0.000 1.018 71 G HN 0.741 nan 8.290 nan 0.000 0.581 72 N N -0.672 118.107 118.700 0.132 0.000 2.314 72 N HA 0.145 4.876 4.740 -0.015 0.000 0.200 72 N C 0.285 175.644 175.510 -0.252 0.000 1.135 72 N CA -0.130 52.938 53.050 0.029 0.000 0.835 72 N CB -0.205 38.305 38.487 0.038 0.000 0.989 72 N HN 0.781 nan 8.380 nan 0.000 0.478 73 H N -3.291 115.453 119.070 -0.542 0.000 2.907 73 H HA 0.822 5.369 4.556 -0.015 0.000 0.361 73 H C 0.450 175.374 175.328 -0.674 0.000 1.194 73 H CA -0.782 54.865 56.048 -0.667 0.000 1.152 73 H CB 1.839 31.418 29.762 -0.306 0.000 1.867 73 H HN 0.069 nan 8.280 nan 0.000 0.561 74 G N 0.100 108.541 108.800 -0.599 0.000 2.447 74 G HA2 -0.068 3.883 3.960 -0.015 0.000 0.220 74 G HA3 -0.068 3.883 3.960 -0.015 0.000 0.220 74 G C -2.870 172.010 174.900 -0.033 0.000 1.261 74 G CA -0.661 44.231 45.100 -0.346 0.000 1.000 74 G HN 0.773 nan 8.290 nan 0.000 0.515 75 P HA 0.511 nan 4.420 nan 0.000 0.278 75 P C 0.128 177.540 177.300 0.186 0.000 1.238 75 P CA -0.283 62.886 63.100 0.114 0.000 0.794 75 P CB 1.303 33.028 31.700 0.041 0.000 0.955 76 V N 2.613 122.586 119.914 0.098 0.000 2.555 76 V HA 0.052 4.163 4.120 -0.015 0.000 0.286 76 V C 1.168 177.251 176.094 -0.018 0.000 1.044 76 V CA -0.565 61.696 62.300 -0.065 0.000 1.026 76 V CB -0.290 31.449 31.823 -0.140 0.000 0.981 76 V HN 0.621 nan 8.190 nan 0.000 0.480 77 N N 7.756 126.432 118.700 -0.040 0.000 2.365 77 N HA 0.014 4.745 4.740 -0.015 0.000 0.265 77 N C -1.033 174.518 175.510 0.068 0.000 1.288 77 N CA -1.416 51.649 53.050 0.024 0.000 0.869 77 N CB 0.997 39.505 38.487 0.035 0.000 1.071 77 N HN 0.384 nan 8.380 nan 0.000 0.480 78 P HA -0.076 nan 4.420 nan 0.000 0.225 78 P C -0.027 177.316 177.300 0.071 0.000 1.148 78 P CA 0.942 64.078 63.100 0.060 0.000 0.779 78 P CB 0.412 32.137 31.700 0.041 0.000 0.780 79 D N -2.007 118.442 120.400 0.083 0.000 2.347 79 D HA -0.071 4.560 4.640 -0.015 0.000 0.213 79 D C 1.674 178.035 176.300 0.102 0.000 0.985 79 D CA 0.400 54.447 54.000 0.077 0.000 0.879 79 D CB -0.528 40.314 40.800 0.070 0.000 0.919 79 D HN 0.208 nan 8.370 nan 0.000 0.526 80 Y N 1.632 121.933 120.300 0.002 0.000 2.138 80 Y HA -0.125 4.416 4.550 -0.014 0.000 0.286 80 Y C 2.340 178.251 175.900 0.019 0.000 1.115 80 Y CA 1.589 59.689 58.100 0.000 0.000 1.105 80 Y CB -0.146 38.287 38.460 -0.044 0.000 1.004 80 Y HN -0.233 nan 8.280 nan 0.000 0.494 81 E N 0.454 120.702 120.200 0.080 0.000 2.065 81 E HA -0.202 4.139 4.350 -0.015 0.000 0.201 81 E C -0.626 175.935 176.600 -0.065 0.000 1.016 81 E CA 2.413 58.809 56.400 -0.006 0.000 0.818 81 E CB -1.404 28.351 29.700 0.092 0.000 0.749 81 E HN 0.357 nan 8.360 nan 0.000 0.453 82 P HA -0.110 nan 4.420 nan 0.000 0.220 82 P C 1.335 178.619 177.300 -0.026 0.000 1.148 82 P CA 0.991 64.083 63.100 -0.014 0.000 0.803 82 P CB 0.068 31.768 31.700 -0.000 0.000 0.782 83 V N 0.198 120.079 119.914 -0.055 0.000 2.302 83 V HA -0.163 3.948 4.120 -0.015 0.000 0.243 83 V C 2.591 178.727 176.094 0.070 0.000 1.036 83 V CA 1.970 64.271 62.300 0.002 0.000 1.020 83 V CB -1.508 30.318 31.823 0.004 0.000 0.657 83 V HN 0.027 nan 8.190 nan 0.000 0.453 84 V N -2.035 117.810 119.914 -0.114 0.000 2.720 84 V HA -0.221 3.890 4.120 -0.015 0.000 0.256 84 V C 2.089 178.244 176.094 0.101 0.000 1.082 84 V CA 2.488 64.779 62.300 -0.015 0.000 1.101 84 V CB -1.436 30.222 31.823 -0.274 0.000 0.693 84 V HN 0.542 nan 8.190 nan 0.000 0.479 85 T N 0.791 115.367 114.554 0.038 0.000 2.904 85 T HA 0.045 4.386 4.350 -0.015 0.000 0.267 85 T C 1.765 176.510 174.700 0.075 0.000 1.059 85 T CA 1.453 63.587 62.100 0.056 0.000 1.137 85 T CB -0.273 68.613 68.868 0.030 0.000 0.879 85 T HN 0.350 nan 8.240 nan 0.000 0.467 86 L N 0.497 121.737 121.223 0.029 0.000 1.997 86 L HA -0.113 4.218 4.340 -0.015 0.000 0.216 86 L C 2.024 178.906 176.870 0.021 0.000 1.074 86 L CA 1.841 56.658 54.840 -0.037 0.000 0.763 86 L CB -1.156 40.711 42.059 -0.319 0.000 0.890 86 L HN 0.394 nan 8.230 nan 0.000 0.434 87 Y N -0.901 119.536 120.300 0.229 0.000 2.153 87 Y HA -0.145 4.396 4.550 -0.014 0.000 0.289 87 Y C 2.644 178.673 175.900 0.215 0.000 1.127 87 Y CA 0.962 59.204 58.100 0.237 0.000 1.131 87 Y CB -0.318 38.249 38.460 0.178 0.000 0.995 87 Y HN 0.066 nan 8.280 nan 0.000 0.505 88 R N 0.330 120.995 120.500 0.275 0.000 2.091 88 R HA -0.177 4.154 4.340 -0.015 0.000 0.238 88 R C 1.481 177.868 176.300 0.146 0.000 1.136 88 R CA 1.744 57.948 56.100 0.172 0.000 0.959 88 R CB -0.729 29.640 30.300 0.114 0.000 0.856 88 R HN 0.413 nan 8.270 nan 0.000 0.437 89 D N 0.383 120.866 120.400 0.139 0.000 2.097 89 D HA -0.151 4.480 4.640 -0.015 0.000 0.195 89 D C 1.644 178.006 176.300 0.103 0.000 0.989 89 D CA 0.830 54.895 54.000 0.108 0.000 0.827 89 D CB -0.454 40.408 40.800 0.104 0.000 0.966 89 D HN 0.083 nan 8.370 nan 0.000 0.456 90 F N 1.908 121.834 119.950 -0.039 0.000 2.091 90 F HA -0.221 4.298 4.527 -0.014 0.000 0.299 90 F C 2.111 177.846 175.800 -0.109 0.000 1.103 90 F CA 1.699 59.585 58.000 -0.189 0.000 1.228 90 F CB -0.051 38.691 39.000 -0.430 0.000 0.984 90 F HN -0.058 nan 8.300 nan 0.000 0.477 91 E N -0.151 120.088 120.200 0.065 0.000 2.072 91 E HA -0.198 4.143 4.350 -0.015 0.000 0.190 91 E C 2.237 178.827 176.600 -0.016 0.000 0.982 91 E CA 0.928 57.328 56.400 0.000 0.000 0.803 91 E CB -0.256 29.522 29.700 0.131 0.000 0.755 91 E HN 0.326 nan 8.360 nan 0.000 0.453 92 K N 1.118 121.550 120.400 0.053 0.000 2.057 92 K HA -0.143 4.168 4.320 -0.015 0.000 0.207 92 K C 2.053 178.718 176.600 0.108 0.000 1.049 92 K CA 1.063 57.433 56.287 0.138 0.000 0.931 92 K CB -0.065 32.516 32.500 0.136 0.000 0.714 92 K HN 0.093 nan 8.250 nan 0.000 0.440 93 I N 0.748 121.325 120.570 0.011 0.000 2.315 93 I HA -0.230 3.931 4.170 -0.015 0.000 0.248 93 I C 2.359 178.455 176.117 -0.035 0.000 1.117 93 I CA 0.699 62.001 61.300 0.004 0.000 1.404 93 I CB -0.173 37.819 38.000 -0.012 0.000 1.071 93 I HN 0.091 nan 8.210 nan 0.000 0.419 94 S N 0.838 116.429 115.700 -0.182 0.000 2.359 94 S HA -0.273 4.188 4.470 -0.015 0.000 0.222 94 S C 2.277 176.862 174.600 -0.024 0.000 1.038 94 S CA 1.778 59.855 58.200 -0.206 0.000 1.051 94 S CB -0.495 62.467 63.200 -0.397 0.000 0.944 94 S HN 0.561 nan 8.310 nan 0.000 0.433 95 A N 0.797 123.634 122.820 0.028 0.000 1.933 95 A HA -0.105 4.206 4.320 -0.015 0.000 0.218 95 A C 2.315 180.034 177.584 0.225 0.000 1.175 95 A CA 2.062 54.171 52.037 0.119 0.000 0.628 95 A CB -1.246 17.777 19.000 0.038 0.000 0.814 95 A HN 0.518 nan 8.150 nan 0.000 0.444 96 T N 0.534 115.226 114.554 0.230 0.000 2.708 96 T HA -0.078 4.263 4.350 -0.015 0.000 0.266 96 T C 1.812 176.569 174.700 0.094 0.000 1.037 96 T CA 1.458 63.657 62.100 0.166 0.000 1.146 96 T CB -0.381 68.539 68.868 0.088 0.000 0.865 96 T HN 0.375 nan 8.240 nan 0.000 0.435 97 L N 0.701 121.980 121.223 0.093 0.000 2.083 97 L HA -0.011 4.320 4.340 -0.015 0.000 0.209 97 L C 3.017 179.945 176.870 0.096 0.000 1.083 97 L CA 1.303 56.186 54.840 0.071 0.000 0.752 97 L CB -1.055 41.066 42.059 0.102 0.000 0.899 97 L HN 0.364 nan 8.230 nan 0.000 0.433 98 G N -0.077 108.797 108.800 0.123 0.000 2.446 98 G HA2 -0.282 3.669 3.960 -0.015 0.000 0.217 98 G HA3 -0.282 3.669 3.960 -0.015 0.000 0.217 98 G C 1.337 176.352 174.900 0.192 0.000 1.168 98 G CA 1.050 46.257 45.100 0.179 0.000 0.771 98 G HN 0.447 nan 8.290 nan 0.000 0.551 99 N N -0.079 118.716 118.700 0.157 0.000 2.188 99 N HA 0.008 4.739 4.740 -0.015 0.000 0.184 99 N C 2.230 177.761 175.510 0.035 0.000 1.018 99 N CA 0.397 53.522 53.050 0.125 0.000 0.858 99 N CB -0.113 38.469 38.487 0.158 0.000 0.989 99 N HN 0.229 nan 8.380 nan 0.000 0.426 100 L N -0.123 121.063 121.223 -0.063 0.000 2.093 100 L HA -0.179 4.153 4.340 -0.015 0.000 0.208 100 L C 2.290 179.094 176.870 -0.110 0.000 1.085 100 L CA 0.969 55.647 54.840 -0.270 0.000 0.755 100 L CB -0.375 41.197 42.059 -0.813 0.000 0.904 100 L HN 0.269 nan 8.230 nan 0.000 0.435 101 Y N -0.184 120.094 120.300 -0.037 0.000 2.145 101 Y HA -0.249 4.290 4.550 -0.019 0.000 0.286 101 Y C 2.375 178.319 175.900 0.074 0.000 1.145 101 Y CA 1.671 59.838 58.100 0.111 0.000 1.148 101 Y CB -0.098 38.437 38.460 0.125 0.000 0.981 101 Y HN -0.154 nan 8.280 nan 0.000 0.507 102 V N 0.598 120.517 119.914 0.009 0.000 2.287 102 V HA -0.369 3.742 4.120 -0.015 0.000 0.248 102 V C 2.657 178.682 176.094 -0.116 0.000 1.053 102 V CA 1.997 64.246 62.300 -0.084 0.000 1.027 102 V CB -1.546 30.295 31.823 0.030 0.000 0.646 102 V HN 0.593 nan 8.190 nan 0.000 0.447 103 A N 0.290 123.075 122.820 -0.060 0.000 1.898 103 A HA -0.191 4.120 4.320 -0.015 0.000 0.216 103 A C 2.439 179.987 177.584 -0.060 0.000 1.181 103 A CA 2.538 54.545 52.037 -0.048 0.000 0.620 103 A CB -0.721 18.260 19.000 -0.031 0.000 0.819 103 A HN 0.640 nan 8.150 nan 0.000 0.442 104 T N -5.553 108.970 114.554 -0.051 0.000 3.023 104 T HA 0.399 4.740 4.350 -0.015 0.000 0.249 104 T C 1.555 176.217 174.700 -0.063 0.000 1.050 104 T CA 1.187 63.283 62.100 -0.007 0.000 1.088 104 T CB 0.089 69.034 68.868 0.128 0.000 0.946 104 T HN 1.720 nan 8.240 nan 0.000 0.480 105 G N 1.931 110.607 108.800 -0.206 0.000 2.184 105 G HA2 -0.254 3.697 3.960 -0.015 0.000 0.264 105 G HA3 -0.254 3.697 3.960 -0.015 0.000 0.264 105 G C -0.046 174.780 174.900 -0.123 0.000 0.975 105 G CA 0.258 45.155 45.100 -0.339 0.000 0.642 105 G HN 0.690 nan 8.290 nan 0.000 0.536 106 K N 0.718 121.154 120.400 0.060 0.000 2.297 106 K HA 0.345 4.656 4.320 -0.015 0.000 0.286 106 K C -1.552 175.151 176.600 0.172 0.000 1.053 106 K CA -1.543 54.787 56.287 0.071 0.000 0.940 106 K CB 1.650 34.127 32.500 -0.039 0.000 1.019 106 K HN -0.030 nan 8.250 nan 0.000 0.475 107 P HA -0.159 nan 4.420 nan 0.000 0.222 107 P C 1.360 178.668 177.300 0.015 0.000 1.147 107 P CA 0.427 63.618 63.100 0.151 0.000 0.790 107 P CB 0.210 31.956 31.700 0.076 0.000 0.780 108 V N -1.100 118.734 119.914 -0.134 0.000 2.392 108 V HA -0.278 3.833 4.120 -0.015 0.000 0.249 108 V C 1.914 177.880 176.094 -0.213 0.000 1.059 108 V CA 1.898 64.057 62.300 -0.235 0.000 1.051 108 V CB -1.194 30.403 31.823 -0.376 0.000 0.658 108 V HN 0.000 nan 8.190 nan 0.000 0.455 109 Y N 0.718 121.037 120.300 0.031 0.000 2.274 109 Y HA -0.050 4.498 4.550 -0.003 0.000 0.290 109 Y C 2.514 178.414 175.900 0.001 0.000 1.145 109 Y CA 1.124 59.239 58.100 0.026 0.000 1.203 109 Y CB -1.252 37.275 38.460 0.111 0.000 0.984 109 Y HN 0.328 nan 8.280 nan 0.000 0.533 110 A N -1.138 121.738 122.820 0.094 0.000 1.929 110 A HA -0.165 4.146 4.320 -0.015 0.000 0.216 110 A C 2.378 179.939 177.584 -0.039 0.000 1.176 110 A CA 2.005 53.990 52.037 -0.087 0.000 0.628 110 A CB -1.168 17.668 19.000 -0.273 0.000 0.816 110 A HN 0.390 nan 8.150 nan 0.000 0.444 111 T N -1.353 113.186 114.554 -0.025 0.000 2.777 111 T HA -0.168 4.173 4.350 -0.015 0.000 0.266 111 T C 1.879 176.575 174.700 -0.007 0.000 1.040 111 T CA 1.862 63.948 62.100 -0.023 0.000 1.141 111 T CB -0.663 68.184 68.868 -0.034 0.000 0.868 111 T HN 0.545 nan 8.240 nan 0.000 0.444 112 c N 0.816 119.418 118.600 0.003 0.000 2.432 112 c HA 0.030 4.591 4.570 -0.015 0.000 0.277 112 c C 2.562 176.670 174.090 0.030 0.000 1.249 112 c CA 0.744 57.087 56.329 0.022 0.000 1.725 112 c CB -1.353 41.182 42.510 0.042 0.000 2.028 112 c HN 0.604 nan 8.230 nan 0.000 0.477 113 L N 0.464 121.705 121.223 0.029 0.000 2.046 113 L HA -0.070 4.261 4.340 -0.015 0.000 0.208 113 L C 2.282 179.156 176.870 0.007 0.000 1.077 113 L CA 1.749 56.592 54.840 0.005 0.000 0.747 113 L CB -0.640 41.417 42.059 -0.003 0.000 0.896 113 L HN 0.309 nan 8.230 nan 0.000 0.432 114 L N -0.372 120.856 121.223 0.008 0.000 2.046 114 L HA -0.225 4.106 4.340 -0.015 0.000 0.208 114 L C 2.284 179.173 176.870 0.033 0.000 1.077 114 L CA 1.209 56.062 54.840 0.022 0.000 0.747 114 L CB -0.790 41.274 42.059 0.008 0.000 0.896 114 L HN 0.390 nan 8.230 nan 0.000 0.432 115 N N -0.221 118.496 118.700 0.028 0.000 2.166 115 N HA -0.214 4.517 4.740 -0.015 0.000 0.186 115 N C 1.791 177.339 175.510 0.064 0.000 1.019 115 N CA 1.384 54.457 53.050 0.038 0.000 0.856 115 N CB -0.219 38.288 38.487 0.032 0.000 0.993 115 N HN 0.369 nan 8.380 nan 0.000 0.426 116 M N 0.378 120.016 119.600 0.064 0.000 2.156 116 M HA -0.023 4.449 4.480 -0.015 0.000 0.264 116 M C 1.611 177.997 176.300 0.143 0.000 1.067 116 M CA 1.171 56.533 55.300 0.103 0.000 1.131 116 M CB 0.051 32.670 32.600 0.031 0.000 1.368 116 M HN 0.008 nan 8.290 nan 0.000 0.416 117 L N -0.120 121.159 121.223 0.095 0.000 2.141 117 L HA -0.199 4.132 4.340 -0.015 0.000 0.209 117 L C 2.020 178.925 176.870 0.059 0.000 1.094 117 L CA 1.135 56.069 54.840 0.158 0.000 0.763 117 L CB -0.976 41.216 42.059 0.221 0.000 0.908 117 L HN 0.342 nan 8.230 nan 0.000 0.437 118 D N 0.575 121.004 120.400 0.049 0.000 2.144 118 D HA -0.219 4.412 4.640 -0.015 0.000 0.199 118 D C 2.183 178.453 176.300 -0.051 0.000 0.984 118 D CA 1.179 55.172 54.000 -0.012 0.000 0.834 118 D CB 0.134 40.940 40.800 0.011 0.000 0.955 118 D HN 0.091 nan 8.370 nan 0.000 0.465 119 K N -1.006 119.422 120.400 0.048 0.000 2.063 119 K HA -0.162 4.150 4.320 -0.015 0.000 0.208 119 K C 1.938 178.522 176.600 -0.026 0.000 1.048 119 K CA 1.250 57.568 56.287 0.052 0.000 0.928 119 K CB -0.215 32.386 32.500 0.168 0.000 0.713 119 K HN 0.190 nan 8.250 nan 0.000 0.442 120 W N 0.323 121.443 121.300 -0.300 0.000 2.418 120 W HA 0.091 4.742 4.660 -0.015 0.000 0.292 120 W C 2.332 178.257 176.519 -0.990 0.000 1.213 120 W CA 0.997 58.045 57.345 -0.494 0.000 1.283 120 W CB -0.612 28.628 29.460 -0.366 0.000 1.119 120 W HN 0.188 nan 8.180 nan 0.000 0.542 121 A N 0.542 122.737 122.820 -1.042 0.000 1.902 121 A HA -0.210 4.101 4.320 -0.015 0.000 0.217 121 A C 1.959 179.178 177.584 -0.608 0.000 1.181 121 A CA 1.801 53.023 52.037 -1.358 0.000 0.623 121 A CB -0.644 17.984 19.000 -0.620 0.000 0.818 121 A HN 0.274 nan 8.150 nan 0.000 0.443 122 K N -0.325 119.870 120.400 -0.343 0.000 2.147 122 K HA -0.050 4.262 4.320 -0.015 0.000 0.205 122 K C 1.858 178.345 176.600 -0.188 0.000 1.049 122 K CA 1.073 57.243 56.287 -0.194 0.000 0.936 122 K CB -0.264 32.158 32.500 -0.129 0.000 0.722 122 K HN 0.438 nan 8.250 nan 0.000 0.446 123 A N 1.170 123.840 122.820 -0.249 0.000 2.238 123 A HA -0.052 4.259 4.320 -0.015 0.000 0.208 123 A C -0.197 177.291 177.584 -0.159 0.000 1.177 123 A CA 0.316 52.225 52.037 -0.214 0.000 0.804 123 A CB -0.039 18.785 19.000 -0.292 0.000 0.823 123 A HN 0.315 nan 8.150 nan 0.000 0.482 124 D N -1.112 119.195 120.400 -0.156 0.000 2.772 124 D HA -0.175 4.457 4.640 -0.015 0.000 0.233 124 D C 0.509 176.891 176.300 0.137 0.000 1.143 124 D CA 0.935 54.949 54.000 0.024 0.000 0.700 124 D CB -1.530 39.289 40.800 0.030 0.000 1.076 124 D HN 0.710 nan 8.370 nan 0.000 0.430 125 A N -0.457 122.433 122.820 0.116 0.000 2.386 125 A HA 0.412 4.723 4.320 -0.015 0.000 0.246 125 A C 1.679 179.554 177.584 0.484 0.000 1.089 125 A CA 0.496 52.660 52.037 0.213 0.000 0.790 125 A CB 0.312 19.373 19.000 0.101 0.000 1.042 125 A HN 0.606 nan 8.150 nan 0.000 0.497 126 L N -1.335 120.091 121.223 0.338 0.000 4.232 126 L HA -0.237 4.094 4.340 -0.015 0.000 0.415 126 L C 0.733 177.787 176.870 0.306 0.000 1.168 126 L CA 0.523 55.522 54.840 0.266 0.000 0.966 126 L CB -1.785 40.429 42.059 0.258 0.000 2.052 126 L HN 0.742 nan 8.230 nan 0.000 0.887 127 L N -1.473 119.934 121.223 0.307 0.000 2.766 127 L HA 0.224 4.555 4.340 -0.015 0.000 0.241 127 L C 0.865 177.690 176.870 -0.076 0.000 1.080 127 L CA 0.308 55.218 54.840 0.117 0.000 0.909 127 L CB 0.411 42.494 42.059 0.040 0.000 1.277 127 L HN 0.301 nan 8.230 nan 0.000 0.510 128 N N 0.767 119.528 118.700 0.101 0.000 2.518 128 N HA 0.370 5.101 4.740 -0.015 0.000 0.254 128 N C -1.253 174.354 175.510 0.162 0.000 0.979 128 N CA -0.295 52.750 53.050 -0.009 0.000 0.930 128 N CB 0.588 39.075 38.487 -0.000 0.000 1.152 128 N HN 0.143 nan 8.380 nan 0.000 0.505 129 Y N -0.532 119.801 120.300 0.056 0.000 2.702 129 Y HA 0.377 4.918 4.550 -0.015 0.000 0.336 129 Y C -1.386 174.566 175.900 0.086 0.000 1.203 129 Y CA -1.480 56.657 58.100 0.062 0.000 1.072 129 Y CB 0.438 38.927 38.460 0.049 0.000 1.327 129 Y HN 0.215 nan 8.280 nan 0.000 0.456 130 D N 3.081 123.615 120.400 0.223 0.000 2.325 130 D HA 0.330 4.961 4.640 -0.015 0.000 0.251 130 D C -1.843 174.568 176.300 0.186 0.000 1.196 130 D CA -2.661 51.409 54.000 0.116 0.000 0.866 130 D CB 1.529 42.374 40.800 0.075 0.000 1.101 130 D HN 0.334 nan 8.370 nan 0.000 0.476 131 P HA -0.110 nan 4.420 nan 0.000 0.225 131 P C 0.048 177.122 177.300 -0.376 0.000 1.148 131 P CA 1.039 64.006 63.100 -0.222 0.000 0.779 131 P CB 0.162 31.334 31.700 -0.881 0.000 0.780 132 K N -0.596 119.678 120.400 -0.210 0.000 2.397 132 K HA 0.142 4.453 4.320 -0.015 0.000 0.202 132 K C 0.942 177.509 176.600 -0.055 0.000 1.022 132 K CA -0.131 56.036 56.287 -0.200 0.000 1.141 132 K CB 0.124 32.529 32.500 -0.159 0.000 0.857 132 K HN 0.162 nan 8.250 nan 0.000 0.514 133 S N -0.372 115.342 115.700 0.024 0.000 2.738 133 S HA 0.091 4.552 4.470 -0.015 0.000 0.284 133 S C 1.210 175.887 174.600 0.127 0.000 1.146 133 S CA -0.740 57.505 58.200 0.076 0.000 0.997 133 S CB 1.391 64.641 63.200 0.085 0.000 1.081 133 S HN 0.085 nan 8.310 nan 0.000 0.553 134 Q N 0.907 120.783 119.800 0.127 0.000 2.226 134 Q HA -0.055 4.276 4.340 -0.015 0.000 0.204 134 Q C 1.874 177.894 176.000 0.033 0.000 0.975 134 Q CA 2.056 57.951 55.803 0.153 0.000 0.866 134 Q CB -1.004 27.801 28.738 0.111 0.000 0.915 134 Q HN 0.700 nan 8.270 nan 0.000 0.440 135 S N 0.075 115.749 115.700 -0.043 0.000 2.402 135 S HA -0.178 4.283 4.470 -0.015 0.000 0.233 135 S C 1.152 175.494 174.600 -0.429 0.000 1.030 135 S CA 1.070 59.128 58.200 -0.238 0.000 1.003 135 S CB -0.697 62.411 63.200 -0.153 0.000 0.813 135 S HN 0.647 nan 8.310 nan 0.000 0.477 136 W N 1.265 122.293 121.300 -0.454 0.000 2.317 136 W HA -0.278 4.374 4.660 -0.014 0.000 0.318 136 W C 1.518 177.613 176.519 -0.707 0.000 1.227 136 W CA 1.539 58.534 57.345 -0.584 0.000 1.269 136 W CB -0.576 28.550 29.460 -0.557 0.000 1.155 136 W HN 0.393 nan 8.180 nan 0.000 0.484 137 Y N 0.689 120.677 120.300 -0.520 0.000 2.314 137 Y HA -0.223 4.318 4.550 -0.015 0.000 0.293 137 Y C 2.699 177.833 175.900 -1.275 0.000 1.129 137 Y CA 1.903 59.403 58.100 -1.000 0.000 1.201 137 Y CB -1.241 36.625 38.460 -0.991 0.000 0.999 137 Y HN 0.006 nan 8.280 nan 0.000 0.541 138 Q N 0.478 119.900 119.800 -0.631 0.000 2.124 138 Q HA -0.129 4.202 4.340 -0.015 0.000 0.202 138 Q C 2.129 177.904 176.000 -0.376 0.000 0.977 138 Q CA 1.744 57.313 55.803 -0.391 0.000 0.850 138 Q CB -0.532 27.935 28.738 -0.451 0.000 0.901 138 Q HN 0.344 nan 8.270 nan 0.000 0.429 139 V N 1.224 120.808 119.914 -0.550 0.000 2.358 139 V HA -0.251 3.860 4.120 -0.015 0.000 0.246 139 V C 2.002 177.882 176.094 -0.357 0.000 1.047 139 V CA 2.217 64.250 62.300 -0.445 0.000 1.035 139 V CB -0.785 30.672 31.823 -0.609 0.000 0.658 139 V HN 0.589 nan 8.190 nan 0.000 0.452 140 E N -0.894 118.991 120.200 -0.525 0.000 2.204 140 E HA -0.212 4.129 4.350 -0.015 0.000 0.194 140 E C 2.019 178.598 176.600 -0.036 0.000 0.989 140 E CA 1.300 57.500 56.400 -0.333 0.000 0.824 140 E CB -0.277 29.182 29.700 -0.401 0.000 0.756 140 E HN 0.635 nan 8.360 nan 0.000 0.477 141 W N 1.711 122.959 121.300 -0.087 0.000 2.444 141 W HA 0.101 4.752 4.660 -0.015 0.000 0.308 141 W C 2.511 179.066 176.519 0.060 0.000 1.183 141 W CA 0.558 57.893 57.345 -0.016 0.000 1.340 141 W CB -0.996 28.412 29.460 -0.086 0.000 1.138 141 W HN 0.073 nan 8.180 nan 0.000 0.510 142 S N 0.417 116.299 115.700 0.305 0.000 2.383 142 S HA -0.044 4.417 4.470 -0.015 0.000 0.227 142 S C 2.059 176.834 174.600 0.291 0.000 1.026 142 S CA 1.382 59.793 58.200 0.352 0.000 0.981 142 S CB -0.620 62.793 63.200 0.355 0.000 0.818 142 S HN 0.174 nan 8.310 nan 0.000 0.472 143 A N 1.825 124.713 122.820 0.113 0.000 1.877 143 A HA 0.081 4.393 4.320 -0.015 0.000 0.216 143 A C 2.378 179.950 177.584 -0.021 0.000 1.186 143 A CA 1.762 53.791 52.037 -0.013 0.000 0.620 143 A CB -1.216 17.692 19.000 -0.153 0.000 0.822 143 A HN 0.508 nan 8.150 nan 0.000 0.443 144 A N -1.049 121.774 122.820 0.005 0.000 1.902 144 A HA -0.105 4.206 4.320 -0.015 0.000 0.217 144 A C 2.316 179.929 177.584 0.048 0.000 1.181 144 A CA 2.403 54.395 52.037 -0.075 0.000 0.623 144 A CB -1.395 17.654 19.000 0.082 0.000 0.818 144 A HN 0.442 nan 8.150 nan 0.000 0.443 145 T N 0.400 115.081 114.554 0.212 0.000 2.652 145 T HA -0.109 4.232 4.350 -0.015 0.000 0.267 145 T C 2.237 177.009 174.700 0.120 0.000 1.039 145 T CA 1.939 64.171 62.100 0.220 0.000 1.153 145 T CB -0.563 68.403 68.868 0.162 0.000 0.863 145 T HN 0.631 nan 8.240 nan 0.000 0.428 146 A N 1.328 124.198 122.820 0.082 0.000 1.908 146 A HA 0.099 4.410 4.320 -0.015 0.000 0.218 146 A C 2.615 180.219 177.584 0.033 0.000 1.181 146 A CA 1.988 54.038 52.037 0.022 0.000 0.627 146 A CB -1.069 18.032 19.000 0.167 0.000 0.818 146 A HN 0.531 nan 8.150 nan 0.000 0.445 147 A N -1.398 121.408 122.820 -0.023 0.000 1.929 147 A HA 0.111 4.422 4.320 -0.015 0.000 0.216 147 A C 1.896 179.459 177.584 -0.035 0.000 1.176 147 A CA 1.313 53.301 52.037 -0.083 0.000 0.628 147 A CB -0.662 18.208 19.000 -0.216 0.000 0.816 147 A HN 0.423 nan 8.150 nan 0.000 0.444 148 F N 0.356 120.292 119.950 -0.023 0.000 2.134 148 F HA -0.098 4.420 4.527 -0.016 0.000 0.299 148 F C 2.790 178.681 175.800 0.151 0.000 1.097 148 F CA 0.943 58.917 58.000 -0.042 0.000 1.264 148 F CB -0.710 38.102 39.000 -0.314 0.000 1.001 148 F HN 0.256 nan 8.300 nan 0.000 0.479 149 A N -0.328 122.657 122.820 0.275 0.000 1.898 149 A HA -0.137 4.174 4.320 -0.015 0.000 0.216 149 A C 2.108 179.786 177.584 0.156 0.000 1.181 149 A CA 1.405 53.572 52.037 0.217 0.000 0.620 149 A CB -1.076 17.993 19.000 0.114 0.000 0.819 149 A HN 0.330 nan 8.150 nan 0.000 0.442 150 L N 0.952 122.236 121.223 0.102 0.000 2.083 150 L HA -0.123 4.208 4.340 -0.015 0.000 0.209 150 L C 2.678 179.591 176.870 0.071 0.000 1.083 150 L CA 2.611 57.484 54.840 0.055 0.000 0.752 150 L CB -0.665 41.424 42.059 0.049 0.000 0.899 150 L HN 0.508 nan 8.230 nan 0.000 0.433 151 S N -1.994 113.786 115.700 0.132 0.000 2.442 151 S HA -0.192 4.269 4.470 -0.015 0.000 0.236 151 S C 1.888 176.578 174.600 0.149 0.000 1.007 151 S CA 1.341 59.626 58.200 0.142 0.000 0.965 151 S CB -1.384 61.945 63.200 0.215 0.000 0.773 151 S HN 0.687 nan 8.310 nan 0.000 0.504 152 T N 0.097 114.758 114.554 0.178 0.000 3.085 152 T HA 0.159 4.501 4.350 -0.015 0.000 0.263 152 T C 1.393 176.186 174.700 0.154 0.000 1.127 152 T CA 0.689 62.897 62.100 0.180 0.000 1.103 152 T CB -0.563 68.453 68.868 0.247 0.000 0.921 152 T HN 0.744 nan 8.240 nan 0.000 0.510 153 M N -1.617 117.970 119.600 -0.022 0.000 2.596 153 M HA 0.506 4.977 4.480 -0.015 0.000 0.364 153 M C 0.934 177.180 176.300 -0.090 0.000 1.158 153 M CA -0.441 54.724 55.300 -0.225 0.000 0.940 153 M CB 0.302 32.526 32.600 -0.627 0.000 1.388 153 M HN -0.089 nan 8.290 nan 0.000 0.522 154 M N 1.087 120.684 119.600 -0.004 0.000 2.394 154 M HA 0.135 4.606 4.480 -0.015 0.000 0.264 154 M C 1.810 178.120 176.300 0.016 0.000 1.073 154 M CA 1.158 56.462 55.300 0.006 0.000 1.111 154 M CB -0.704 31.907 32.600 0.019 0.000 1.401 154 M HN 0.627 nan 8.290 nan 0.000 0.448 155 A N -0.492 122.352 122.820 0.039 0.000 2.348 155 A HA 0.091 4.402 4.320 -0.015 0.000 0.224 155 A C 0.682 178.303 177.584 0.062 0.000 1.227 155 A CA -0.134 51.933 52.037 0.049 0.000 0.885 155 A CB -0.238 18.799 19.000 0.060 0.000 0.933 155 A HN 0.318 nan 8.150 nan 0.000 0.506 156 E N 1.884 122.121 120.200 0.062 0.000 2.328 156 E HA 0.131 4.472 4.350 -0.015 0.000 0.265 156 E C -1.492 175.132 176.600 0.040 0.000 1.057 156 E CA -1.715 54.732 56.400 0.079 0.000 0.916 156 E CB 0.753 30.470 29.700 0.028 0.000 0.993 156 E HN 0.248 nan 8.360 nan 0.000 0.446 157 P HA -0.011 nan 4.420 nan 0.000 0.235 157 P C -0.637 176.677 177.300 0.022 0.000 1.177 157 P CA 0.531 63.648 63.100 0.028 0.000 0.785 157 P CB 0.234 31.951 31.700 0.029 0.000 0.885 158 N N 0.606 119.324 118.700 0.030 0.000 3.209 158 N HA 0.236 4.968 4.740 -0.015 0.000 0.309 158 N C -0.206 175.308 175.510 0.007 0.000 1.384 158 N CA -0.399 52.662 53.050 0.019 0.000 1.173 158 N CB 0.357 38.858 38.487 0.023 0.000 1.460 158 N HN 0.045 nan 8.380 nan 0.000 0.534 159 V N -3.445 116.469 119.914 -0.000 0.000 3.160 159 V HA 0.459 4.571 4.120 -0.015 0.000 0.310 159 V C -0.494 175.597 176.094 -0.005 0.000 1.181 159 V CA -1.208 61.086 62.300 -0.010 0.000 1.047 159 V CB 1.952 33.759 31.823 -0.026 0.000 1.068 159 V HN -0.005 nan 8.190 nan 0.000 0.441 160 D N 2.184 122.581 120.400 -0.005 0.000 2.359 160 D HA 0.087 4.718 4.640 -0.015 0.000 0.273 160 D C 1.588 177.890 176.300 0.004 0.000 1.362 160 D CA 0.968 54.968 54.000 0.000 0.000 1.010 160 D CB 1.261 42.062 40.800 0.001 0.000 1.090 160 D HN 0.994 nan 8.370 nan 0.000 0.521 161 T N 1.106 115.663 114.554 0.005 0.000 2.915 161 T HA -0.073 4.268 4.350 -0.015 0.000 0.269 161 T C 1.790 176.498 174.700 0.013 0.000 1.071 161 T CA 0.843 62.947 62.100 0.008 0.000 1.132 161 T CB 0.021 68.894 68.868 0.008 0.000 0.878 161 T HN 0.275 nan 8.240 nan 0.000 0.479 162 A N 1.234 124.062 122.820 0.013 0.000 1.897 162 A HA -0.029 4.282 4.320 -0.015 0.000 0.215 162 A C 2.458 180.055 177.584 0.022 0.000 1.181 162 A CA 1.467 53.514 52.037 0.016 0.000 0.620 162 A CB -0.883 18.124 19.000 0.013 0.000 0.821 162 A HN 0.597 nan 8.150 nan 0.000 0.443 163 Q N -0.353 119.459 119.800 0.020 0.000 2.096 163 Q HA -0.255 4.076 4.340 -0.015 0.000 0.204 163 Q C 2.327 178.350 176.000 0.039 0.000 0.982 163 Q CA 2.006 57.824 55.803 0.025 0.000 0.850 163 Q CB -0.164 28.585 28.738 0.017 0.000 0.901 163 Q HN 0.698 nan 8.270 nan 0.000 0.422 164 R N 0.262 120.780 120.500 0.031 0.000 2.092 164 R HA -0.167 4.164 4.340 -0.015 0.000 0.231 164 R C 2.005 178.337 176.300 0.053 0.000 1.119 164 R CA 1.675 57.799 56.100 0.039 0.000 0.970 164 R CB -0.145 30.166 30.300 0.018 0.000 0.864 164 R HN 0.319 nan 8.270 nan 0.000 0.440 165 E N 0.318 120.544 120.200 0.044 0.000 2.077 165 E HA -0.242 4.100 4.350 -0.015 0.000 0.193 165 E C 2.118 178.759 176.600 0.069 0.000 0.989 165 E CA 1.115 57.543 56.400 0.047 0.000 0.800 165 E CB -0.005 29.715 29.700 0.034 0.000 0.746 165 E HN 0.284 nan 8.360 nan 0.000 0.452 166 R N 0.131 120.674 120.500 0.071 0.000 2.075 166 R HA -0.101 4.230 4.340 -0.015 0.000 0.232 166 R C 2.175 178.567 176.300 0.154 0.000 1.126 166 R CA 1.201 57.354 56.100 0.089 0.000 0.963 166 R CB -0.059 30.275 30.300 0.056 0.000 0.858 166 R HN 0.097 nan 8.270 nan 0.000 0.435 167 V N 0.479 120.491 119.914 0.163 0.000 2.358 167 V HA -0.184 3.927 4.120 -0.015 0.000 0.246 167 V C 2.397 178.663 176.094 0.287 0.000 1.047 167 V CA 1.373 63.843 62.300 0.282 0.000 1.035 167 V CB -0.076 31.880 31.823 0.222 0.000 0.658 167 V HN 0.171 nan 8.190 nan 0.000 0.452 168 V N -0.037 119.972 119.914 0.158 0.000 2.343 168 V HA -0.280 3.831 4.120 -0.015 0.000 0.247 168 V C 2.401 178.548 176.094 0.089 0.000 1.051 168 V CA 2.056 64.414 62.300 0.097 0.000 1.036 168 V CB -0.706 31.149 31.823 0.054 0.000 0.654 168 V HN 0.560 nan 8.190 nan 0.000 0.451 169 K N -1.115 119.353 120.400 0.115 0.000 2.097 169 K HA -0.236 4.075 4.320 -0.015 0.000 0.206 169 K C 1.925 178.613 176.600 0.146 0.000 1.049 169 K CA 1.847 58.195 56.287 0.102 0.000 0.933 169 K CB -0.319 32.242 32.500 0.101 0.000 0.717 169 K HN 0.647 nan 8.250 nan 0.000 0.442 170 W N 1.863 123.184 121.300 0.035 0.000 2.355 170 W HA -0.127 4.524 4.660 -0.015 0.000 0.309 170 W C 1.358 177.907 176.519 0.050 0.000 1.206 170 W CA 1.132 58.505 57.345 0.047 0.000 1.284 170 W CB -0.411 29.091 29.460 0.069 0.000 1.145 170 W HN -0.104 nan 8.180 nan 0.000 0.502 171 L N 0.888 121.941 121.223 -0.283 0.000 2.083 171 L HA -0.252 4.079 4.340 -0.015 0.000 0.209 171 L C 2.386 179.076 176.870 -0.300 0.000 1.083 171 L CA 1.976 56.510 54.840 -0.510 0.000 0.752 171 L CB -1.172 40.722 42.059 -0.275 0.000 0.899 171 L HN 0.170 nan 8.230 nan 0.000 0.433 172 N N 0.235 118.848 118.700 -0.146 0.000 2.069 172 N HA -0.204 4.527 4.740 -0.015 0.000 0.191 172 N C 1.990 177.441 175.510 -0.098 0.000 1.031 172 N CA 1.334 54.326 53.050 -0.098 0.000 0.852 172 N CB 0.042 38.505 38.487 -0.039 0.000 1.018 172 N HN 0.104 nan 8.380 nan 0.000 0.423 173 R N -0.248 120.206 120.500 -0.077 0.000 2.091 173 R HA -0.089 4.242 4.340 -0.015 0.000 0.238 173 R C 2.099 178.358 176.300 -0.068 0.000 1.136 173 R CA 1.390 57.465 56.100 -0.041 0.000 0.959 173 R CB -0.568 29.745 30.300 0.022 0.000 0.856 173 R HN 0.156 nan 8.270 nan 0.000 0.437 174 V N 0.946 120.738 119.914 -0.203 0.000 2.332 174 V HA -0.271 3.840 4.120 -0.015 0.000 0.248 174 V C 2.444 178.471 176.094 -0.112 0.000 1.055 174 V CA 2.065 64.254 62.300 -0.185 0.000 1.038 174 V CB -0.685 30.874 31.823 -0.440 0.000 0.651 174 V HN 0.427 nan 8.190 nan 0.000 0.450 175 A N -0.349 122.369 122.820 -0.169 0.000 1.897 175 A HA -0.161 4.150 4.320 -0.015 0.000 0.215 175 A C 2.381 179.869 177.584 -0.160 0.000 1.181 175 A CA 1.429 53.363 52.037 -0.172 0.000 0.620 175 A CB -0.460 18.437 19.000 -0.171 0.000 0.821 175 A HN 0.466 nan 8.150 nan 0.000 0.443 176 R N -1.452 118.978 120.500 -0.117 0.000 2.091 176 R HA -0.198 4.133 4.340 -0.015 0.000 0.238 176 R C 2.232 178.481 176.300 -0.085 0.000 1.136 176 R CA 1.784 57.814 56.100 -0.117 0.000 0.959 176 R CB -0.642 29.615 30.300 -0.072 0.000 0.856 176 R HN 0.800 nan 8.270 nan 0.000 0.437 177 H N 0.957 119.978 119.070 -0.081 0.000 2.352 177 H HA -0.104 4.443 4.556 -0.015 0.000 0.299 177 H C 2.060 177.473 175.328 0.141 0.000 1.097 177 H CA 1.752 57.792 56.048 -0.013 0.000 1.311 177 H CB 0.066 29.858 29.762 0.049 0.000 1.377 177 H HN 0.137 nan 8.280 nan 0.000 0.504 178 Q N -0.761 119.080 119.800 0.069 0.000 2.224 178 Q HA -0.082 4.250 4.340 -0.015 0.000 0.203 178 Q C 1.647 177.679 176.000 0.053 0.000 0.970 178 Q CA 1.770 57.601 55.803 0.046 0.000 0.865 178 Q CB 0.162 28.736 28.738 -0.274 0.000 0.922 178 Q HN 0.718 nan 8.270 nan 0.000 0.445 179 T N -3.036 111.382 114.554 -0.227 0.000 3.069 179 T HA 0.070 4.411 4.350 -0.015 0.000 0.252 179 T C 1.646 176.169 174.700 -0.295 0.000 1.053 179 T CA 0.461 62.281 62.100 -0.468 0.000 0.964 179 T CB 0.157 68.373 68.868 -1.087 0.000 1.005 179 T HN 0.149 nan 8.240 nan 0.000 0.532 180 S N 0.369 115.913 115.700 -0.260 0.000 2.515 180 S HA 0.202 4.663 4.470 -0.015 0.000 0.231 180 S C 0.181 174.563 174.600 -0.363 0.000 0.987 180 S CA -0.455 57.538 58.200 -0.345 0.000 0.936 180 S CB -0.843 62.062 63.200 -0.493 0.000 0.766 180 S HN 0.489 nan 8.310 nan 0.000 0.528 181 F N 3.228 123.117 119.950 -0.101 0.000 2.394 181 F HA 0.448 4.966 4.527 -0.015 0.000 0.340 181 F C -0.837 174.961 175.800 -0.003 0.000 1.105 181 F CA -2.172 55.790 58.000 -0.063 0.000 1.124 181 F CB 0.724 39.701 39.000 -0.038 0.000 1.145 181 F HN -0.002 nan 8.300 nan 0.000 0.505 182 P HA 0.445 nan 4.420 nan 0.000 0.214 182 P C 0.106 177.460 177.300 0.089 0.000 1.110 182 P CA 0.413 63.586 63.100 0.122 0.000 0.659 182 P CB 0.289 32.027 31.700 0.062 0.000 0.803 183 G N -2.543 106.263 108.800 0.011 0.000 2.345 183 G HA2 0.432 4.383 3.960 -0.015 0.000 0.285 183 G HA3 0.432 4.383 3.960 -0.015 0.000 0.285 183 G C -0.613 174.250 174.900 -0.062 0.000 1.297 183 G CA -0.130 44.934 45.100 -0.059 0.000 0.875 183 G HN 0.598 nan 8.290 nan 0.000 0.506 184 G N -1.617 107.135 108.800 -0.080 0.000 3.247 184 G HA2 0.494 4.445 3.960 -0.015 0.000 0.163 184 G HA3 0.494 4.445 3.960 -0.015 0.000 0.163 184 G C 0.154 175.020 174.900 -0.056 0.000 1.206 184 G CA 1.163 46.223 45.100 -0.066 0.000 0.918 184 G HN 0.623 nan 8.290 nan 0.000 0.625 185 D N -0.911 119.455 120.400 -0.056 0.000 2.389 185 D HA 0.056 4.687 4.640 -0.015 0.000 0.206 185 D C 2.206 178.443 176.300 -0.104 0.000 1.055 185 D CA 1.212 55.178 54.000 -0.057 0.000 0.856 185 D CB 0.187 40.973 40.800 -0.023 0.000 0.957 185 D HN 0.312 nan 8.370 nan 0.000 0.509 186 T N -1.048 113.449 114.554 -0.096 0.000 3.053 186 T HA -0.049 4.292 4.350 -0.015 0.000 0.223 186 T C 1.964 176.586 174.700 -0.130 0.000 1.015 186 T CA 1.178 63.214 62.100 -0.107 0.000 1.655 186 T CB -0.868 67.962 68.868 -0.064 0.000 1.279 186 T HN -0.037 nan 8.240 nan 0.000 0.431 187 S N 2.073 117.728 115.700 -0.074 0.000 2.469 187 S HA -0.152 4.309 4.470 -0.015 0.000 0.238 187 S C 2.569 177.143 174.600 -0.044 0.000 0.998 187 S CA 1.009 59.193 58.200 -0.026 0.000 0.957 187 S CB -1.579 61.607 63.200 -0.023 0.000 0.764 187 S HN 0.840 nan 8.310 nan 0.000 0.514 188 C N 0.768 120.022 119.300 -0.077 0.000 2.376 188 C HA -0.129 4.322 4.460 -0.015 0.000 0.275 188 C C 2.319 177.257 174.990 -0.087 0.000 1.200 188 C CA 0.624 59.613 59.018 -0.049 0.000 1.756 188 C CB -1.819 25.885 27.740 -0.060 0.000 2.050 188 C HN 0.668 nan 8.230 nan 0.000 0.460 189 C N 0.919 120.096 119.300 -0.205 0.000 3.730 189 C HA 0.252 4.703 4.460 -0.015 0.000 0.397 189 C C 1.336 176.037 174.990 -0.482 0.000 1.468 189 C CA -0.164 58.679 59.018 -0.292 0.000 1.931 189 C CB -2.063 25.462 27.740 -0.358 0.000 2.773 189 C HN 0.877 nan 8.230 nan 0.000 0.692 190 N N 3.222 121.640 118.700 -0.471 0.000 2.251 190 N HA -0.069 4.662 4.740 -0.015 0.000 0.262 190 N C 1.016 175.992 175.510 -0.889 0.000 1.276 190 N CA 0.780 53.549 53.050 -0.468 0.000 0.897 190 N CB 0.096 38.454 38.487 -0.215 0.000 1.005 190 N HN 0.338 nan 8.380 nan 0.000 0.464 191 N N -0.698 117.685 118.700 -0.529 0.000 2.333 191 N HA -0.083 4.648 4.740 -0.015 0.000 0.178 191 N C 1.619 177.207 175.510 0.130 0.000 1.018 191 N CA 1.296 54.119 53.050 -0.378 0.000 0.882 191 N CB -1.054 37.595 38.487 0.269 0.000 0.984 191 N HN 0.652 nan 8.380 nan 0.000 0.434 192 A N 0.501 123.482 122.820 0.269 0.000 2.019 192 A HA -0.118 4.193 4.320 -0.015 0.000 0.219 192 A C 2.426 180.162 177.584 0.253 0.000 1.164 192 A CA 1.803 54.084 52.037 0.407 0.000 0.644 192 A CB -0.958 18.324 19.000 0.469 0.000 0.805 192 A HN 0.491 nan 8.150 nan 0.000 0.449 193 S N -1.190 114.537 115.700 0.046 0.000 2.355 193 S HA -0.161 4.300 4.470 -0.015 0.000 0.222 193 S C 1.964 176.635 174.600 0.117 0.000 1.031 193 S CA 1.599 59.829 58.200 0.049 0.000 0.993 193 S CB -0.578 62.550 63.200 -0.121 0.000 0.859 193 S HN 0.593 nan 8.310 nan 0.000 0.453 194 Y N 0.030 120.325 120.300 -0.009 0.000 2.224 194 Y HA -0.014 4.527 4.550 -0.015 0.000 0.289 194 Y C 2.082 177.907 175.900 -0.125 0.000 1.146 194 Y CA 0.007 58.010 58.100 -0.161 0.000 1.182 194 Y CB -1.398 36.850 38.460 -0.352 0.000 0.983 194 Y HN 0.400 nan 8.280 nan 0.000 0.524 195 W N 0.120 121.496 121.300 0.126 0.000 2.409 195 W HA -0.023 4.628 4.660 -0.016 0.000 0.299 195 W C 2.750 179.312 176.519 0.072 0.000 1.203 195 W CA 1.308 58.716 57.345 0.105 0.000 1.298 195 W CB -0.565 28.971 29.460 0.126 0.000 1.127 195 W HN -0.163 nan 8.180 nan 0.000 0.528 196 R N 0.526 121.199 120.500 0.288 0.000 2.105 196 R HA -0.124 4.207 4.340 -0.015 0.000 0.239 196 R C 2.339 178.842 176.300 0.338 0.000 1.135 196 R CA 1.869 58.099 56.100 0.218 0.000 0.967 196 R CB -0.866 29.604 30.300 0.283 0.000 0.861 196 R HN 0.242 nan 8.270 nan 0.000 0.442 197 G N 0.361 109.367 108.800 0.344 0.000 2.402 197 G HA2 -0.335 3.616 3.960 -0.015 0.000 0.216 197 G HA3 -0.335 3.616 3.960 -0.015 0.000 0.216 197 G C 1.267 176.249 174.900 0.136 0.000 1.162 197 G CA 0.802 46.061 45.100 0.266 0.000 0.777 197 G HN 0.602 nan 8.290 nan 0.000 0.539 198 Q N 0.186 120.033 119.800 0.078 0.000 2.167 198 Q HA 0.013 4.344 4.340 -0.015 0.000 0.202 198 Q C 2.159 178.142 176.000 -0.028 0.000 0.970 198 Q CA 1.585 57.406 55.803 0.030 0.000 0.855 198 Q CB -0.397 28.372 28.738 0.052 0.000 0.911 198 Q HN 0.610 nan 8.270 nan 0.000 0.438 199 E N 0.949 121.159 120.200 0.017 0.000 2.031 199 E HA -0.242 4.099 4.350 -0.015 0.000 0.193 199 E C 1.958 178.510 176.600 -0.079 0.000 0.994 199 E CA 1.347 57.702 56.400 -0.074 0.000 0.800 199 E CB -0.270 29.397 29.700 -0.054 0.000 0.752 199 E HN 0.494 nan 8.360 nan 0.000 0.447 200 A N 0.412 123.244 122.820 0.019 0.000 1.902 200 A HA -0.152 4.159 4.320 -0.015 0.000 0.217 200 A C 2.402 180.036 177.584 0.084 0.000 1.181 200 A CA 2.046 54.114 52.037 0.051 0.000 0.623 200 A CB -0.951 18.174 19.000 0.207 0.000 0.818 200 A HN 0.388 nan 8.150 nan 0.000 0.443 201 T N -0.100 114.507 114.554 0.088 0.000 2.708 201 T HA -0.130 4.211 4.350 -0.015 0.000 0.266 201 T C 1.819 176.577 174.700 0.098 0.000 1.037 201 T CA 1.618 63.799 62.100 0.135 0.000 1.146 201 T CB -0.279 68.623 68.868 0.056 0.000 0.865 201 T HN 0.373 nan 8.240 nan 0.000 0.435 202 I N 0.618 121.131 120.570 -0.095 0.000 2.500 202 I HA 0.131 4.293 4.170 -0.015 0.000 0.252 202 I C 1.863 177.895 176.117 -0.141 0.000 1.142 202 I CA 0.710 61.900 61.300 -0.183 0.000 1.451 202 I CB -0.294 37.350 38.000 -0.594 0.000 1.093 202 I HN 0.214 nan 8.210 nan 0.000 0.430 203 I N 0.143 120.629 120.570 -0.140 0.000 2.439 203 I HA -0.111 4.050 4.170 -0.015 0.000 0.251 203 I C 2.441 178.526 176.117 -0.052 0.000 1.139 203 I CA 1.059 62.293 61.300 -0.109 0.000 1.438 203 I CB -0.902 37.017 38.000 -0.135 0.000 1.085 203 I HN 0.326 nan 8.210 nan 0.000 0.427 204 G N 0.660 109.462 108.800 0.004 0.000 2.440 204 G HA2 -0.193 3.758 3.960 -0.015 0.000 0.218 204 G HA3 -0.193 3.758 3.960 -0.015 0.000 0.218 204 G C 1.698 176.570 174.900 -0.046 0.000 1.154 204 G CA 0.864 45.994 45.100 0.049 0.000 0.767 204 G HN 0.222 nan 8.290 nan 0.000 0.552 205 V N 2.247 122.111 119.914 -0.083 0.000 2.261 205 V HA -0.195 3.916 4.120 -0.015 0.000 0.246 205 V C 2.812 178.839 176.094 -0.113 0.000 1.047 205 V CA 1.934 64.119 62.300 -0.192 0.000 1.015 205 V CB -0.536 31.203 31.823 -0.139 0.000 0.642 205 V HN 0.631 nan 8.190 nan 0.000 0.446 206 I N 0.049 120.580 120.570 -0.065 0.000 2.546 206 I HA -0.070 4.091 4.170 -0.015 0.000 0.255 206 I C 2.009 178.106 176.117 -0.034 0.000 1.163 206 I CA 1.774 63.051 61.300 -0.038 0.000 1.457 206 I CB -0.482 37.506 38.000 -0.021 0.000 1.092 206 I HN 0.382 nan 8.210 nan 0.000 0.434 207 S N 0.526 116.202 115.700 -0.039 0.000 2.572 207 S HA 0.190 4.651 4.470 -0.015 0.000 0.228 207 S C 0.931 175.513 174.600 -0.030 0.000 0.963 207 S CA -0.182 58.003 58.200 -0.025 0.000 0.939 207 S CB -0.173 63.014 63.200 -0.021 0.000 0.804 207 S HN 0.479 nan 8.310 nan 0.000 0.480 208 K N 1.660 122.028 120.400 -0.054 0.000 3.156 208 K HA -0.209 4.102 4.320 -0.015 0.000 0.266 208 K C -1.157 175.424 176.600 -0.032 0.000 0.966 208 K CA 0.955 57.205 56.287 -0.062 0.000 0.719 208 K CB -2.014 30.460 32.500 -0.043 0.000 1.333 208 K HN 0.527 nan 8.250 nan 0.000 0.468 209 D N 0.512 120.902 120.400 -0.017 0.000 2.472 209 D HA 0.170 4.801 4.640 -0.015 0.000 0.234 209 D C 0.251 176.600 176.300 0.082 0.000 1.088 209 D CA -0.528 53.486 54.000 0.024 0.000 0.882 209 D CB 0.855 41.666 40.800 0.018 0.000 1.037 209 D HN 0.185 nan 8.370 nan 0.000 0.520 210 D N 2.440 122.895 120.400 0.093 0.000 2.117 210 D HA -0.185 4.446 4.640 -0.015 0.000 0.197 210 D C 1.472 177.897 176.300 0.209 0.000 0.987 210 D CA 0.820 54.926 54.000 0.177 0.000 0.829 210 D CB 0.247 41.124 40.800 0.129 0.000 0.961 210 D HN 0.670 nan 8.370 nan 0.000 0.460 211 E N 0.049 120.332 120.200 0.140 0.000 2.038 211 E HA -0.197 4.144 4.350 -0.015 0.000 0.195 211 E C 2.050 178.766 176.600 0.193 0.000 1.000 211 E CA 0.659 57.145 56.400 0.143 0.000 0.803 211 E CB -0.014 29.739 29.700 0.089 0.000 0.750 211 E HN 0.024 nan 8.360 nan 0.000 0.448 212 L N 0.411 121.727 121.223 0.155 0.000 2.012 212 L HA -0.160 4.171 4.340 -0.015 0.000 0.210 212 L C 2.243 179.274 176.870 0.269 0.000 1.073 212 L CA 1.709 56.644 54.840 0.158 0.000 0.748 212 L CB -1.116 40.989 42.059 0.075 0.000 0.891 212 L HN 0.282 nan 8.230 nan 0.000 0.431 213 F N 0.059 120.060 119.950 0.085 0.000 2.095 213 F HA -0.316 4.202 4.527 -0.014 0.000 0.298 213 F C 2.660 178.528 175.800 0.112 0.000 1.104 213 F CA 1.450 59.492 58.000 0.069 0.000 1.232 213 F CB -0.013 39.009 39.000 0.037 0.000 0.987 213 F HN -0.005 nan 8.300 nan 0.000 0.475 214 R N -0.931 119.646 120.500 0.128 0.000 2.075 214 R HA -0.219 4.112 4.340 -0.015 0.000 0.232 214 R C 1.948 178.349 176.300 0.167 0.000 1.126 214 R CA 1.890 58.037 56.100 0.078 0.000 0.963 214 R CB -0.903 29.485 30.300 0.147 0.000 0.858 214 R HN 0.532 nan 8.270 nan 0.000 0.435 215 W N 0.762 122.094 121.300 0.053 0.000 2.335 215 W HA -0.150 4.501 4.660 -0.015 0.000 0.311 215 W C 2.148 178.647 176.519 -0.033 0.000 1.213 215 W CA 2.059 59.433 57.345 0.047 0.000 1.274 215 W CB -0.632 28.851 29.460 0.038 0.000 1.148 215 W HN 0.128 nan 8.180 nan 0.000 0.498 216 G N 0.202 109.142 108.800 0.233 0.000 2.422 216 G HA2 -0.254 3.697 3.960 -0.015 0.000 0.218 216 G HA3 -0.254 3.697 3.960 -0.015 0.000 0.218 216 G C 1.479 176.254 174.900 -0.207 0.000 1.146 216 G CA 1.197 46.332 45.100 0.058 0.000 0.769 216 G HN 0.314 nan 8.290 nan 0.000 0.547 217 L N 0.766 121.794 121.223 -0.326 0.000 2.141 217 L HA 0.025 4.356 4.340 -0.015 0.000 0.209 217 L C 3.121 179.684 176.870 -0.512 0.000 1.094 217 L CA 0.867 55.434 54.840 -0.456 0.000 0.763 217 L CB -0.636 41.100 42.059 -0.539 0.000 0.908 217 L HN 0.322 nan 8.230 nan 0.000 0.437 218 G N -0.212 108.160 108.800 -0.712 0.000 2.432 218 G HA2 -0.211 3.741 3.960 -0.015 0.000 0.219 218 G HA3 -0.211 3.741 3.960 -0.015 0.000 0.219 218 G C 1.675 176.205 174.900 -0.616 0.000 1.135 218 G CA 0.215 44.648 45.100 -1.112 0.000 0.767 218 G HN 0.168 nan 8.290 nan 0.000 0.550 219 R N -0.306 119.883 120.500 -0.518 0.000 2.075 219 R HA -0.041 4.290 4.340 -0.015 0.000 0.232 219 R C 2.100 178.261 176.300 -0.232 0.000 1.126 219 R CA 0.880 56.770 56.100 -0.350 0.000 0.963 219 R CB -1.486 28.652 30.300 -0.271 0.000 0.858 219 R HN 0.551 nan 8.270 nan 0.000 0.435 220 Y N 1.229 121.309 120.300 -0.368 0.000 2.128 220 Y HA -0.245 4.296 4.550 -0.015 0.000 0.284 220 Y C 2.232 177.959 175.900 -0.289 0.000 1.154 220 Y CA 1.635 59.519 58.100 -0.359 0.000 1.149 220 Y CB -0.176 38.054 38.460 -0.384 0.000 0.976 220 Y HN -0.209 nan 8.280 nan 0.000 0.505 221 V N 0.974 120.806 119.914 -0.137 0.000 2.332 221 V HA -0.367 3.744 4.120 -0.015 0.000 0.248 221 V C 2.409 178.451 176.094 -0.088 0.000 1.055 221 V CA 2.390 64.600 62.300 -0.150 0.000 1.038 221 V CB -0.833 30.793 31.823 -0.328 0.000 0.651 221 V HN 0.559 nan 8.190 nan 0.000 0.450 222 Q N -0.118 119.596 119.800 -0.143 0.000 2.224 222 Q HA -0.168 4.163 4.340 -0.015 0.000 0.203 222 Q C 2.177 178.170 176.000 -0.010 0.000 0.970 222 Q CA 1.662 57.430 55.803 -0.059 0.000 0.865 222 Q CB -0.156 28.538 28.738 -0.074 0.000 0.922 222 Q HN 0.628 nan 8.270 nan 0.000 0.445 223 A N 1.094 123.849 122.820 -0.108 0.000 1.873 223 A HA -0.158 4.153 4.320 -0.015 0.000 0.215 223 A C 2.050 179.596 177.584 -0.063 0.000 1.186 223 A CA 1.435 53.377 52.037 -0.158 0.000 0.616 223 A CB -0.448 18.098 19.000 -0.758 0.000 0.823 223 A HN 0.400 nan 8.150 nan 0.000 0.442 224 M N -0.240 119.266 119.600 -0.157 0.000 2.260 224 M HA -0.127 4.344 4.480 -0.015 0.000 0.261 224 M C 1.957 178.246 176.300 -0.019 0.000 1.066 224 M CA 1.337 56.586 55.300 -0.085 0.000 1.082 224 M CB -1.678 30.942 32.600 0.034 0.000 1.388 224 M HN 0.485 nan 8.290 nan 0.000 0.419 225 G N -1.101 107.714 108.800 0.024 0.000 2.985 225 G HA2 0.236 4.187 3.960 -0.015 0.000 0.209 225 G HA3 0.236 4.187 3.960 -0.015 0.000 0.209 225 G C 1.227 176.142 174.900 0.024 0.000 1.165 225 G CA -0.139 44.977 45.100 0.026 0.000 0.776 225 G HN 0.421 nan 8.290 nan 0.000 0.541 226 L N 0.690 121.945 121.223 0.053 0.000 2.910 226 L HA 0.452 4.783 4.340 -0.015 0.000 0.252 226 L C -0.000 176.876 176.870 0.011 0.000 1.195 226 L CA -0.194 54.694 54.840 0.081 0.000 1.003 226 L CB 0.480 42.680 42.059 0.235 0.000 1.328 226 L HN 0.060 nan 8.230 nan 0.000 0.540 227 I N 0.454 120.959 120.570 -0.108 0.000 2.342 227 I HA 0.120 4.281 4.170 -0.015 0.000 0.291 227 I C 0.462 176.431 176.117 -0.246 0.000 1.010 227 I CA -0.279 60.835 61.300 -0.310 0.000 1.308 227 I CB 0.629 38.391 38.000 -0.397 0.000 1.400 227 I HN 0.170 nan 8.210 nan 0.000 0.488 228 N N 4.537 123.063 118.700 -0.290 0.000 2.263 228 N HA -0.032 4.699 4.740 -0.015 0.000 0.239 228 N C 1.137 176.547 175.510 -0.165 0.000 1.317 228 N CA -0.046 52.888 53.050 -0.194 0.000 0.909 228 N CB 0.510 38.888 38.487 -0.182 0.000 1.171 228 N HN 0.640 nan 8.380 nan 0.000 0.492 229 E N -0.183 119.965 120.200 -0.086 0.000 2.150 229 E HA -0.179 4.162 4.350 -0.015 0.000 0.193 229 E C 0.325 176.890 176.600 -0.057 0.000 0.985 229 E CA 1.450 57.812 56.400 -0.064 0.000 0.814 229 E CB -0.134 29.549 29.700 -0.028 0.000 0.752 229 E HN 0.554 nan 8.360 nan 0.000 0.466 230 D N -0.508 119.868 120.400 -0.040 0.000 2.339 230 D HA 0.112 4.744 4.640 -0.015 0.000 0.217 230 D C 1.339 177.614 176.300 -0.041 0.000 1.050 230 D CA 0.513 54.527 54.000 0.024 0.000 0.856 230 D CB 0.508 41.406 40.800 0.164 0.000 0.922 230 D HN 0.396 nan 8.370 nan 0.000 0.518 231 G N 0.214 108.865 108.800 -0.249 0.000 2.195 231 G HA2 -0.253 3.698 3.960 -0.015 0.000 0.224 231 G HA3 -0.253 3.698 3.960 -0.015 0.000 0.224 231 G C 0.366 174.769 174.900 -0.829 0.000 0.990 231 G CA 0.211 45.080 45.100 -0.385 0.000 0.639 231 G HN 0.791 nan 8.290 nan 0.000 0.514 232 S N -0.059 114.957 115.700 -1.140 0.000 2.592 232 S HA 0.690 5.151 4.470 -0.015 0.000 0.271 232 S C -0.054 174.061 174.600 -0.808 0.000 1.326 232 S CA -0.510 56.852 58.200 -1.397 0.000 1.024 232 S CB 0.905 63.138 63.200 -1.613 0.000 0.921 232 S HN 0.441 nan 8.310 nan 0.000 0.527 233 F N 2.457 122.147 119.950 -0.434 0.000 2.390 233 F HA 0.285 4.803 4.527 -0.015 0.000 0.361 233 F C 1.611 177.263 175.800 -0.247 0.000 1.124 233 F CA -0.682 57.177 58.000 -0.235 0.000 1.149 233 F CB 0.736 39.696 39.000 -0.066 0.000 1.160 233 F HN 0.455 nan 8.300 nan 0.000 0.501 234 V N 2.755 122.595 119.914 -0.123 0.000 2.251 234 V HA -0.412 3.699 4.120 -0.015 0.000 0.259 234 V C 1.821 177.751 176.094 -0.274 0.000 1.078 234 V CA 2.470 64.604 62.300 -0.278 0.000 1.072 234 V CB -0.892 30.653 31.823 -0.462 0.000 0.681 234 V HN 0.827 nan 8.190 nan 0.000 0.454 235 H N -1.458 117.625 119.070 0.021 0.000 2.548 235 H HA 0.045 4.592 4.556 -0.015 0.000 0.268 235 H C 2.078 177.394 175.328 -0.021 0.000 0.975 235 H CA 0.627 56.666 56.048 -0.016 0.000 1.195 235 H CB 0.062 29.804 29.762 -0.033 0.000 1.397 235 H HN 0.348 nan 8.280 nan 0.000 0.572 236 E N 0.187 120.463 120.200 0.126 0.000 2.158 236 E HA -0.018 4.323 4.350 -0.015 0.000 0.191 236 E C 1.515 178.164 176.600 0.083 0.000 0.982 236 E CA 0.483 56.967 56.400 0.141 0.000 0.823 236 E CB 0.054 29.904 29.700 0.249 0.000 0.766 236 E HN 0.383 nan 8.360 nan 0.000 0.468 237 M N 0.327 119.916 119.600 -0.018 0.000 2.619 237 M HA 0.007 4.478 4.480 -0.015 0.000 0.251 237 M C 1.399 177.699 176.300 -0.001 0.000 1.106 237 M CA 0.985 56.256 55.300 -0.047 0.000 1.086 237 M CB -1.045 31.377 32.600 -0.298 0.000 1.465 237 M HN 0.078 nan 8.290 nan 0.000 0.506 238 T N -2.925 111.597 114.554 -0.054 0.000 3.107 238 T HA 0.122 4.463 4.350 -0.015 0.000 0.249 238 T C 1.322 175.821 174.700 -0.334 0.000 1.096 238 T CA 0.014 62.019 62.100 -0.159 0.000 1.012 238 T CB 0.036 68.844 68.868 -0.100 0.000 0.977 238 T HN 0.129 nan 8.240 nan 0.000 0.527 239 R N 0.363 120.763 120.500 -0.166 0.000 2.359 239 R HA 0.324 4.655 4.340 -0.015 0.000 0.231 239 R C 0.492 176.819 176.300 0.045 0.000 0.913 239 R CA -0.035 55.997 56.100 -0.113 0.000 1.075 239 R CB -0.935 29.356 30.300 -0.015 0.000 1.087 239 R HN 0.699 nan 8.270 nan 0.000 0.515 240 H N 0.592 119.736 119.070 0.123 0.000 1.452 240 H HA -0.262 4.285 4.556 -0.015 0.000 0.090 240 H C 1.365 176.778 175.328 0.141 0.000 0.620 240 H CA 1.557 57.676 56.048 0.120 0.000 1.901 240 H CB -0.759 29.055 29.762 0.087 0.000 2.257 240 H HN 0.290 nan 8.280 nan 0.000 0.961 241 E N 1.722 122.098 120.200 0.293 0.000 2.435 241 E HA -0.092 4.249 4.350 -0.015 0.000 0.195 241 E C 1.046 177.779 176.600 0.222 0.000 1.029 241 E CA 0.973 57.495 56.400 0.204 0.000 0.865 241 E CB 0.178 29.961 29.700 0.138 0.000 0.833 241 E HN 0.554 nan 8.360 nan 0.000 0.510 242 Q N 0.561 120.523 119.800 0.269 0.000 2.360 242 Q HA 0.224 4.555 4.340 -0.015 0.000 0.202 242 Q C 1.640 177.927 176.000 0.477 0.000 0.915 242 Q CA 0.088 56.105 55.803 0.356 0.000 0.943 242 Q CB 0.576 29.584 28.738 0.451 0.000 1.064 242 Q HN 0.187 nan 8.270 nan 0.000 0.511 243 S N 1.439 117.351 115.700 0.353 0.000 2.359 243 S HA -0.149 4.312 4.470 -0.015 0.000 0.224 243 S C 1.783 176.613 174.600 0.383 0.000 1.035 243 S CA 1.053 59.449 58.200 0.326 0.000 1.018 243 S CB -0.090 63.257 63.200 0.245 0.000 0.876 243 S HN 0.319 nan 8.310 nan 0.000 0.448 244 L N 1.192 122.636 121.223 0.369 0.000 2.156 244 L HA -0.002 4.329 4.340 -0.015 0.000 0.208 244 L C 2.017 179.185 176.870 0.496 0.000 1.095 244 L CA 1.946 57.019 54.840 0.389 0.000 0.770 244 L CB -0.876 41.336 42.059 0.254 0.000 0.914 244 L HN 0.368 nan 8.230 nan 0.000 0.439 245 H N -1.236 118.052 119.070 0.363 0.000 2.289 245 H HA -0.270 4.277 4.556 -0.015 0.000 0.296 245 H C 1.828 177.255 175.328 0.165 0.000 1.091 245 H CA 2.713 58.899 56.048 0.230 0.000 1.274 245 H CB -0.504 29.254 29.762 -0.006 0.000 1.364 245 H HN 0.480 nan 8.280 nan 0.000 0.490 246 Y N -0.291 120.126 120.300 0.195 0.000 2.395 246 Y HA -0.128 4.413 4.550 -0.015 0.000 0.293 246 Y C 2.839 178.877 175.900 0.230 0.000 1.123 246 Y CA 1.013 59.220 58.100 0.178 0.000 1.227 246 Y CB -0.114 38.471 38.460 0.209 0.000 1.012 246 Y HN 0.349 nan 8.280 nan 0.000 0.552 247 Q N 1.150 121.201 119.800 0.418 0.000 2.030 247 Q HA -0.248 4.083 4.340 -0.015 0.000 0.204 247 Q C 2.119 178.326 176.000 0.345 0.000 0.986 247 Q CA 2.213 58.273 55.803 0.429 0.000 0.843 247 Q CB -0.569 28.477 28.738 0.513 0.000 0.904 247 Q HN 0.433 nan 8.270 nan 0.000 0.420 248 N N -1.035 117.889 118.700 0.373 0.000 2.120 248 N HA -0.236 4.495 4.740 -0.015 0.000 0.188 248 N C 1.873 177.458 175.510 0.125 0.000 1.024 248 N CA 1.466 54.703 53.050 0.313 0.000 0.852 248 N CB -0.422 38.332 38.487 0.445 0.000 1.003 248 N HN 0.506 nan 8.380 nan 0.000 0.424 249 Y N 1.207 121.466 120.300 -0.068 0.000 2.181 249 Y HA -0.283 4.258 4.550 -0.015 0.000 0.284 249 Y C 2.504 178.410 175.900 0.010 0.000 1.179 249 Y CA 1.794 59.868 58.100 -0.042 0.000 1.179 249 Y CB -0.193 38.165 38.460 -0.170 0.000 0.973 249 Y HN 0.241 nan 8.280 nan 0.000 0.519 250 A N -0.418 122.374 122.820 -0.047 0.000 1.969 250 A HA -0.187 4.124 4.320 -0.015 0.000 0.218 250 A C 2.031 179.329 177.584 -0.476 0.000 1.169 250 A CA 1.509 53.400 52.037 -0.243 0.000 0.635 250 A CB -0.530 18.228 19.000 -0.402 0.000 0.810 250 A HN 0.458 nan 8.150 nan 0.000 0.445 251 M N -0.439 118.869 119.600 -0.486 0.000 2.279 251 M HA -0.064 4.407 4.480 -0.015 0.000 0.264 251 M C 1.944 177.860 176.300 -0.640 0.000 1.062 251 M CA 1.071 55.913 55.300 -0.762 0.000 1.099 251 M CB -1.378 30.322 32.600 -1.500 0.000 1.394 251 M HN 0.404 nan 8.290 nan 0.000 0.426 252 L N 0.115 121.042 121.223 -0.494 0.000 1.993 252 L HA -0.128 4.203 4.340 -0.015 0.000 0.206 252 L C -0.252 176.327 176.870 -0.485 0.000 1.074 252 L CA 1.424 56.080 54.840 -0.306 0.000 0.746 252 L CB -2.108 39.826 42.059 -0.207 0.000 0.896 252 L HN 0.152 nan 8.230 nan 0.000 0.435 253 P HA -0.137 nan 4.420 nan 0.000 0.219 253 P C 1.929 178.992 177.300 -0.395 0.000 1.150 253 P CA 1.378 64.052 63.100 -0.710 0.000 0.814 253 P CB 0.082 31.138 31.700 -1.075 0.000 0.787 254 L N -0.616 120.350 121.223 -0.429 0.000 2.083 254 L HA -0.129 4.202 4.340 -0.015 0.000 0.209 254 L C 2.500 179.290 176.870 -0.134 0.000 1.083 254 L CA 1.789 56.446 54.840 -0.305 0.000 0.752 254 L CB -1.547 40.219 42.059 -0.488 0.000 0.899 254 L HN 0.022 nan 8.230 nan 0.000 0.433 255 T N -0.724 113.753 114.554 -0.129 0.000 2.821 255 T HA -0.127 4.214 4.350 -0.015 0.000 0.267 255 T C 1.939 176.582 174.700 -0.095 0.000 1.046 255 T CA 1.073 63.178 62.100 0.008 0.000 1.139 255 T CB -0.033 68.955 68.868 0.200 0.000 0.871 255 T HN 0.113 nan 8.240 nan 0.000 0.454 256 M N 0.607 120.108 119.600 -0.165 0.000 2.200 256 M HA 0.171 4.642 4.480 -0.015 0.000 0.265 256 M C 2.255 178.518 176.300 -0.062 0.000 1.066 256 M CA 0.900 56.095 55.300 -0.175 0.000 1.127 256 M CB -1.189 31.326 32.600 -0.141 0.000 1.379 256 M HN 0.267 nan 8.290 nan 0.000 0.420 257 I N 0.311 120.827 120.570 -0.090 0.000 2.118 257 I HA -0.303 3.858 4.170 -0.015 0.000 0.241 257 I C 2.552 178.523 176.117 -0.244 0.000 1.070 257 I CA 1.574 62.798 61.300 -0.125 0.000 1.327 257 I CB -0.779 37.149 38.000 -0.120 0.000 1.034 257 I HN 0.220 nan 8.210 nan 0.000 0.405 258 A N 0.229 122.820 122.820 -0.381 0.000 1.933 258 A HA -0.176 4.135 4.320 -0.015 0.000 0.218 258 A C 2.223 179.644 177.584 -0.273 0.000 1.175 258 A CA 1.401 53.082 52.037 -0.593 0.000 0.628 258 A CB -0.402 17.908 19.000 -1.150 0.000 0.814 258 A HN 0.364 nan 8.150 nan 0.000 0.444 259 E N -0.270 119.866 120.200 -0.107 0.000 2.072 259 E HA -0.114 4.227 4.350 -0.015 0.000 0.191 259 E C 2.127 178.768 176.600 0.069 0.000 0.985 259 E CA 1.715 58.140 56.400 0.042 0.000 0.801 259 E CB -0.821 28.878 29.700 -0.002 0.000 0.750 259 E HN 0.598 nan 8.360 nan 0.000 0.452 260 T N 1.227 115.824 114.554 0.072 0.000 2.777 260 T HA -0.064 4.277 4.350 -0.015 0.000 0.266 260 T C 1.950 176.725 174.700 0.124 0.000 1.040 260 T CA 1.404 63.593 62.100 0.149 0.000 1.141 260 T CB -0.166 68.806 68.868 0.173 0.000 0.868 260 T HN 0.259 nan 8.240 nan 0.000 0.444 261 A N 1.133 123.979 122.820 0.043 0.000 1.930 261 A HA -0.053 4.258 4.320 -0.015 0.000 0.217 261 A C 2.533 180.138 177.584 0.035 0.000 1.175 261 A CA 1.907 53.971 52.037 0.045 0.000 0.627 261 A CB -1.019 17.843 19.000 -0.229 0.000 0.815 261 A HN 0.452 nan 8.150 nan 0.000 0.443 262 S N -0.057 115.645 115.700 0.004 0.000 2.387 262 S HA -0.222 4.240 4.470 -0.015 0.000 0.230 262 S C 1.963 176.597 174.600 0.058 0.000 1.035 262 S CA 1.518 59.743 58.200 0.042 0.000 1.014 262 S CB -0.390 62.857 63.200 0.079 0.000 0.836 262 S HN 0.608 nan 8.310 nan 0.000 0.466 263 R N 0.170 120.709 120.500 0.065 0.000 2.307 263 R HA 0.159 4.490 4.340 -0.015 0.000 0.199 263 R C 1.199 177.524 176.300 0.041 0.000 1.000 263 R CA 0.361 56.493 56.100 0.052 0.000 1.023 263 R CB -0.167 30.166 30.300 0.054 0.000 0.908 263 R HN 0.535 nan 8.270 nan 0.000 0.473 264 Q N -0.394 119.444 119.800 0.063 0.000 2.280 264 Q HA 0.156 4.487 4.340 -0.015 0.000 0.201 264 Q C 0.884 176.932 176.000 0.080 0.000 0.890 264 Q CA 0.422 56.258 55.803 0.055 0.000 0.947 264 Q CB 1.181 29.969 28.738 0.083 0.000 1.081 264 Q HN 0.509 nan 8.270 nan 0.000 0.502 265 G N 1.192 110.034 108.800 0.071 0.000 2.175 265 G HA2 -0.243 3.708 3.960 -0.015 0.000 0.244 265 G HA3 -0.243 3.708 3.960 -0.015 0.000 0.244 265 G C 0.177 175.123 174.900 0.077 0.000 0.982 265 G CA -0.193 44.950 45.100 0.071 0.000 0.641 265 G HN 0.333 nan 8.290 nan 0.000 0.527 266 I N 1.191 121.794 120.570 0.055 0.000 2.353 266 I HA 0.307 4.468 4.170 -0.015 0.000 0.293 266 I C -0.532 175.559 176.117 -0.044 0.000 0.992 266 I CA -0.625 60.676 61.300 0.001 0.000 1.268 266 I CB 1.514 39.441 38.000 -0.121 0.000 1.387 266 I HN -0.035 nan 8.210 nan 0.000 0.478 267 D N 7.181 127.594 120.400 0.022 0.000 2.499 267 D HA 0.215 4.847 4.640 -0.015 0.000 0.225 267 D C 0.838 177.135 176.300 -0.006 0.000 1.124 267 D CA -0.098 53.941 54.000 0.066 0.000 0.938 267 D CB 0.901 41.804 40.800 0.171 0.000 1.014 267 D HN 0.469 nan 8.370 nan 0.000 0.517 268 L N 2.530 123.588 121.223 -0.275 0.000 2.217 268 L HA -0.129 4.202 4.340 -0.015 0.000 0.211 268 L C 1.596 178.322 176.870 -0.240 0.000 1.107 268 L CA 0.602 55.109 54.840 -0.554 0.000 0.783 268 L CB -0.181 41.104 42.059 -1.290 0.000 0.919 268 L HN 0.467 nan 8.230 nan 0.000 0.442 269 Y N -0.118 120.177 120.300 -0.009 0.000 2.224 269 Y HA -0.227 4.314 4.550 -0.015 0.000 0.289 269 Y C 2.555 178.581 175.900 0.210 0.000 1.146 269 Y CA 0.988 59.183 58.100 0.159 0.000 1.182 269 Y CB -0.203 38.479 38.460 0.370 0.000 0.983 269 Y HN 0.158 nan 8.280 nan 0.000 0.524 270 A N -1.305 121.737 122.820 0.371 0.000 2.206 270 A HA -0.107 4.204 4.320 -0.015 0.000 0.211 270 A C 0.170 177.914 177.584 0.266 0.000 1.158 270 A CA -0.015 52.196 52.037 0.290 0.000 0.761 270 A CB -0.988 18.162 19.000 0.250 0.000 0.801 270 A HN 0.446 nan 8.150 nan 0.000 0.473 271 Y N 2.451 122.874 120.300 0.205 0.000 2.393 271 Y HA 0.382 4.923 4.550 -0.015 0.000 0.338 271 Y C 0.393 176.398 175.900 0.175 0.000 1.029 271 Y CA -0.563 57.666 58.100 0.214 0.000 1.239 271 Y CB 0.450 39.090 38.460 0.300 0.000 1.170 271 Y HN 0.301 nan 8.280 nan 0.000 0.515 272 K N 4.952 125.073 120.400 -0.466 0.000 2.385 272 K HA 0.554 4.865 4.320 -0.015 0.000 0.248 272 K C -1.375 174.917 176.600 -0.514 0.000 0.955 272 K CA -0.989 55.096 56.287 -0.337 0.000 0.816 272 K CB 2.445 34.856 32.500 -0.149 0.000 1.250 272 K HN 0.543 nan 8.250 nan 0.000 0.434 273 E N 1.583 121.625 120.200 -0.264 0.000 2.216 273 E HA 0.203 4.544 4.350 -0.015 0.000 0.260 273 E C -0.946 175.591 176.600 -0.105 0.000 0.880 273 E CA -0.462 55.837 56.400 -0.168 0.000 0.765 273 E CB 1.210 30.890 29.700 -0.032 0.000 1.174 273 E HN 0.873 nan 8.360 nan 0.000 0.417 274 N N 1.965 120.610 118.700 -0.092 0.000 2.882 274 N HA -0.254 4.477 4.740 -0.015 0.000 0.249 274 N C 0.774 176.238 175.510 -0.076 0.000 1.079 274 N CA 0.171 53.179 53.050 -0.070 0.000 0.800 274 N CB -0.785 37.666 38.487 -0.060 0.000 1.124 274 N HN 0.857 nan 8.380 nan 0.000 0.557 275 G N -0.015 108.731 108.800 -0.091 0.000 2.253 275 G HA2 -0.368 3.583 3.960 -0.015 0.000 0.251 275 G HA3 -0.368 3.583 3.960 -0.015 0.000 0.251 275 G C 0.049 174.900 174.900 -0.080 0.000 0.998 275 G CA 0.569 45.621 45.100 -0.079 0.000 0.621 275 G HN 0.429 nan 8.290 nan 0.000 0.524 276 R N 1.377 121.822 120.500 -0.093 0.000 2.349 276 R HA 0.568 4.899 4.340 -0.015 0.000 0.299 276 R C -0.177 176.066 176.300 -0.094 0.000 1.027 276 R CA 0.216 56.256 56.100 -0.100 0.000 0.958 276 R CB 0.956 31.178 30.300 -0.130 0.000 1.047 276 R HN 0.527 nan 8.270 nan 0.000 0.468 277 D N 1.022 121.381 120.400 -0.068 0.000 2.784 277 D HA 0.108 4.739 4.640 -0.015 0.000 0.256 277 D C 0.693 176.935 176.300 -0.097 0.000 1.129 277 D CA -0.849 53.134 54.000 -0.028 0.000 1.102 277 D CB 0.233 41.086 40.800 0.088 0.000 1.330 277 D HN 0.333 nan 8.370 nan 0.000 0.626 278 I N -0.288 120.226 120.570 -0.094 0.000 2.394 278 I HA -0.208 3.953 4.170 -0.015 0.000 0.251 278 I C 1.859 177.849 176.117 -0.211 0.000 1.136 278 I CA 1.470 62.667 61.300 -0.172 0.000 1.425 278 I CB -0.324 37.627 38.000 -0.081 0.000 1.079 278 I HN 0.302 nan 8.210 nan 0.000 0.425 279 H N 0.240 119.249 119.070 -0.102 0.000 2.319 279 H HA -0.146 4.401 4.556 -0.015 0.000 0.297 279 H C 2.434 177.647 175.328 -0.192 0.000 1.097 279 H CA 1.772 57.709 56.048 -0.185 0.000 1.285 279 H CB -0.800 28.834 29.762 -0.214 0.000 1.368 279 H HN 0.364 nan 8.280 nan 0.000 0.495 280 S N 0.973 116.646 115.700 -0.045 0.000 2.369 280 S HA -0.241 4.220 4.470 -0.015 0.000 0.225 280 S C 2.523 177.033 174.600 -0.150 0.000 1.043 280 S CA 1.355 59.493 58.200 -0.103 0.000 1.074 280 S CB -0.606 62.508 63.200 -0.143 0.000 0.962 280 S HN 0.603 nan 8.310 nan 0.000 0.433 281 A N 1.603 124.267 122.820 -0.260 0.000 1.972 281 A HA -0.146 4.165 4.320 -0.015 0.000 0.219 281 A C 2.123 179.626 177.584 -0.134 0.000 1.169 281 A CA 1.730 53.576 52.037 -0.318 0.000 0.635 281 A CB -0.585 18.093 19.000 -0.537 0.000 0.810 281 A HN 0.482 nan 8.150 nan 0.000 0.446 282 R N -0.145 120.240 120.500 -0.192 0.000 2.062 282 R HA -0.136 4.195 4.340 -0.015 0.000 0.231 282 R C 2.075 178.157 176.300 -0.364 0.000 1.136 282 R CA 1.819 57.751 56.100 -0.279 0.000 0.948 282 R CB -0.298 29.799 30.300 -0.338 0.000 0.845 282 R HN 0.461 nan 8.270 nan 0.000 0.430 283 K N -0.120 120.130 120.400 -0.250 0.000 2.044 283 K HA -0.213 4.098 4.320 -0.015 0.000 0.210 283 K C 1.880 178.498 176.600 0.030 0.000 1.049 283 K CA 2.055 58.271 56.287 -0.118 0.000 0.927 283 K CB -0.432 32.041 32.500 -0.046 0.000 0.713 283 K HN 0.161 nan 8.250 nan 0.000 0.443 284 F N 1.123 121.025 119.950 -0.079 0.000 2.120 284 F HA -0.261 4.257 4.527 -0.015 0.000 0.300 284 F C 1.776 177.609 175.800 0.054 0.000 1.095 284 F CA 1.306 59.294 58.000 -0.020 0.000 1.249 284 F CB -0.183 38.776 39.000 -0.069 0.000 0.995 284 F HN -0.238 nan 8.300 nan 0.000 0.480 285 V N 0.059 120.073 119.914 0.167 0.000 2.427 285 V HA -0.292 3.819 4.120 -0.015 0.000 0.248 285 V C 2.357 178.617 176.094 0.276 0.000 1.051 285 V CA 1.906 64.334 62.300 0.213 0.000 1.048 285 V CB -0.931 31.160 31.823 0.447 0.000 0.666 285 V HN 0.397 nan 8.190 nan 0.000 0.456 286 F N 0.084 120.084 119.950 0.084 0.000 2.234 286 F HA -0.152 4.366 4.527 -0.015 0.000 0.299 286 F C 2.437 178.194 175.800 -0.072 0.000 1.087 286 F CA 0.717 58.729 58.000 0.021 0.000 1.340 286 F CB -0.169 38.835 39.000 0.005 0.000 1.031 286 F HN 0.214 nan 8.300 nan 0.000 0.500 287 A N 0.203 123.077 122.820 0.091 0.000 1.850 287 A HA 0.064 4.375 4.320 -0.015 0.000 0.212 287 A C 2.292 179.795 177.584 -0.136 0.000 1.208 287 A CA 1.052 53.072 52.037 -0.027 0.000 0.609 287 A CB -1.201 17.782 19.000 -0.028 0.000 0.860 287 A HN 0.239 nan 8.150 nan 0.000 0.448 288 A N -0.563 122.065 122.820 -0.321 0.000 2.032 288 A HA -0.056 4.255 4.320 -0.015 0.000 0.221 288 A C 2.177 179.612 177.584 -0.248 0.000 1.165 288 A CA 1.889 53.695 52.037 -0.385 0.000 0.645 288 A CB -0.847 17.659 19.000 -0.823 0.000 0.807 288 A HN 0.396 nan 8.150 nan 0.000 0.453 289 V N 0.752 120.536 119.914 -0.217 0.000 2.453 289 V HA -0.135 3.976 4.120 -0.015 0.000 0.247 289 V C 1.470 177.498 176.094 -0.111 0.000 1.048 289 V CA 1.911 64.077 62.300 -0.223 0.000 1.049 289 V CB -0.427 31.255 31.823 -0.235 0.000 0.672 289 V HN 0.732 nan 8.190 nan 0.000 0.457 290 K N 1.678 122.028 120.400 -0.084 0.000 2.997 290 K HA 0.262 4.573 4.320 -0.015 0.000 0.249 290 K C -0.230 176.337 176.600 -0.055 0.000 1.284 290 K CA -0.000 56.251 56.287 -0.060 0.000 1.245 290 K CB -0.122 32.341 32.500 -0.062 0.000 1.670 290 K HN 0.300 nan 8.250 nan 0.000 0.385 291 N N 1.413 120.076 118.700 -0.061 0.000 5.235 291 N HA -0.034 4.697 4.740 -0.015 0.000 0.135 291 N C -2.767 172.709 175.510 -0.056 0.000 1.242 291 N CA -0.456 52.565 53.050 -0.047 0.000 1.148 291 N CB 0.647 39.110 38.487 -0.040 0.000 1.617 291 N HN 0.089 nan 8.380 nan 0.000 0.953 292 P HA 0.172 nan 4.420 nan 0.000 0.249 292 P C 0.190 177.500 177.300 0.016 0.000 1.229 292 P CA 0.572 63.660 63.100 -0.019 0.000 0.788 292 P CB 0.336 32.033 31.700 -0.006 0.000 1.072 293 D N -0.964 119.441 120.400 0.008 0.000 2.319 293 D HA 0.033 4.664 4.640 -0.015 0.000 0.230 293 D C 1.449 177.764 176.300 0.025 0.000 1.094 293 D CA 0.133 54.144 54.000 0.019 0.000 0.856 293 D CB -0.165 40.641 40.800 0.009 0.000 0.915 293 D HN -0.082 nan 8.370 nan 0.000 0.517 294 L N 0.373 121.613 121.223 0.029 0.000 2.249 294 L HA 0.145 4.476 4.340 -0.015 0.000 0.207 294 L C 1.661 178.635 176.870 0.173 0.000 1.090 294 L CA 0.879 55.755 54.840 0.061 0.000 0.802 294 L CB -0.187 41.863 42.059 -0.015 0.000 0.947 294 L HN 0.220 nan 8.230 nan 0.000 0.453 295 I N -0.497 120.184 120.570 0.186 0.000 3.035 295 I HA -0.133 4.028 4.170 -0.015 0.000 0.271 295 I C 1.990 178.257 176.117 0.249 0.000 1.190 295 I CA 0.290 61.788 61.300 0.331 0.000 1.472 295 I CB -0.017 38.141 38.000 0.264 0.000 1.116 295 I HN 0.270 nan 8.210 nan 0.000 0.443 296 K N 1.226 121.705 120.400 0.132 0.000 2.218 296 K HA -0.254 4.057 4.320 -0.015 0.000 0.205 296 K C 1.830 178.455 176.600 0.042 0.000 1.046 296 K CA 1.167 57.506 56.287 0.087 0.000 0.933 296 K CB -0.451 32.078 32.500 0.048 0.000 0.728 296 K HN 0.366 nan 8.250 nan 0.000 0.454 297 K N 0.392 120.772 120.400 -0.032 0.000 2.281 297 K HA -0.170 4.141 4.320 -0.015 0.000 0.203 297 K C 0.995 177.407 176.600 -0.314 0.000 1.046 297 K CA 1.336 57.498 56.287 -0.209 0.000 0.938 297 K CB 0.027 32.319 32.500 -0.347 0.000 0.737 297 K HN 0.260 nan 8.250 nan 0.000 0.458 298 Y N -0.693 119.665 120.300 0.096 0.000 2.678 298 Y HA 0.363 4.904 4.550 -0.015 0.000 0.274 298 Y C 0.550 176.524 175.900 0.123 0.000 1.114 298 Y CA -0.292 57.867 58.100 0.099 0.000 1.274 298 Y CB 0.743 39.273 38.460 0.116 0.000 1.438 298 Y HN 0.050 nan 8.280 nan 0.000 0.493 299 A N 0.230 123.238 122.820 0.314 0.000 2.340 299 A HA 0.480 4.791 4.320 -0.015 0.000 0.297 299 A C 0.762 178.457 177.584 0.186 0.000 1.195 299 A CA -0.116 52.085 52.037 0.273 0.000 0.769 299 A CB 0.556 19.733 19.000 0.295 0.000 1.163 299 A HN 0.315 nan 8.150 nan 0.000 0.472 300 S N 2.628 118.410 115.700 0.137 0.000 2.398 300 S HA -0.173 4.288 4.470 -0.015 0.000 0.220 300 S C 0.580 175.224 174.600 0.073 0.000 1.038 300 S CA 1.388 59.634 58.200 0.076 0.000 1.080 300 S CB -1.050 62.170 63.200 0.034 0.000 1.039 300 S HN 0.769 nan 8.310 nan 0.000 0.419 301 E N 3.696 123.929 120.200 0.056 0.000 2.892 301 E HA 0.079 4.421 4.350 -0.015 0.000 0.273 301 E C -2.576 174.071 176.600 0.078 0.000 0.921 301 E CA -0.360 56.070 56.400 0.051 0.000 0.968 301 E CB -0.781 28.947 29.700 0.046 0.000 0.941 301 E HN 0.338 nan 8.360 nan 0.000 0.492 302 P HA -0.057 nan 4.420 nan 0.000 0.265 302 P C -0.719 176.633 177.300 0.086 0.000 1.193 302 P CA 0.138 63.276 63.100 0.064 0.000 0.765 302 P CB 0.512 32.239 31.700 0.046 0.000 0.823 303 Q N 2.477 122.334 119.800 0.095 0.000 2.293 303 Q HA 0.086 4.417 4.340 -0.015 0.000 0.263 303 Q C 0.095 176.163 176.000 0.114 0.000 1.002 303 Q CA 0.214 56.091 55.803 0.123 0.000 0.910 303 Q CB 0.016 28.828 28.738 0.123 0.000 1.185 303 Q HN 0.409 nan 8.270 nan 0.000 0.401 304 D N 1.461 121.936 120.400 0.125 0.000 2.458 304 D HA -0.024 4.607 4.640 -0.015 0.000 0.243 304 D C 0.347 176.750 176.300 0.171 0.000 1.146 304 D CA 0.374 54.436 54.000 0.104 0.000 0.877 304 D CB 0.797 41.628 40.800 0.051 0.000 1.176 304 D HN 0.589 nan 8.370 nan 0.000 0.461 305 T N 0.209 114.862 114.554 0.164 0.000 3.091 305 T HA 0.062 4.403 4.350 -0.015 0.000 0.277 305 T C 1.616 176.468 174.700 0.253 0.000 0.996 305 T CA -0.388 61.876 62.100 0.273 0.000 0.897 305 T CB -0.031 68.938 68.868 0.169 0.000 1.109 305 T HN 0.541 nan 8.240 nan 0.000 0.534 306 R N 1.867 122.438 120.500 0.119 0.000 2.170 306 R HA 0.002 4.333 4.340 -0.015 0.000 0.242 306 R C 2.211 178.513 176.300 0.004 0.000 1.145 306 R CA 1.595 57.719 56.100 0.041 0.000 0.984 306 R CB -0.932 29.360 30.300 -0.015 0.000 0.869 306 R HN 0.364 nan 8.270 nan 0.000 0.455 307 A N 1.084 123.908 122.820 0.007 0.000 2.014 307 A HA 0.018 4.329 4.320 -0.015 0.000 0.218 307 A C 0.689 178.005 177.584 -0.446 0.000 1.163 307 A CA 0.408 52.319 52.037 -0.210 0.000 0.652 307 A CB -0.304 18.541 19.000 -0.259 0.000 0.808 307 A HN 0.349 nan 8.150 nan 0.000 0.449 308 F N 1.007 120.876 119.950 -0.134 0.000 2.660 308 F HA 0.360 4.878 4.527 -0.014 0.000 0.342 308 F C 0.456 175.875 175.800 -0.635 0.000 1.195 308 F CA 0.283 58.009 58.000 -0.457 0.000 1.300 308 F CB 0.038 38.922 39.000 -0.194 0.000 1.616 308 F HN -0.029 nan 8.300 nan 0.000 0.592 309 K N 0.699 120.840 120.400 -0.431 0.000 2.508 309 K HA 0.423 4.734 4.320 -0.015 0.000 0.260 309 K C -2.838 173.621 176.600 -0.236 0.000 0.949 309 K CA -2.180 53.940 56.287 -0.278 0.000 0.834 309 K CB 2.467 34.898 32.500 -0.114 0.000 1.365 309 K HN -0.134 nan 8.250 nan 0.000 0.437 310 P HA -0.021 nan 4.420 nan 0.000 0.266 310 P C 0.510 177.775 177.300 -0.060 0.000 1.195 310 P CA 0.893 63.956 63.100 -0.061 0.000 0.768 310 P CB 0.463 32.158 31.700 -0.009 0.000 0.838 311 G N 1.605 110.375 108.800 -0.050 0.000 2.179 311 G HA2 -0.256 3.695 3.960 -0.015 0.000 0.260 311 G HA3 -0.256 3.695 3.960 -0.015 0.000 0.260 311 G C 0.362 175.244 174.900 -0.030 0.000 0.977 311 G CA -0.385 44.696 45.100 -0.032 0.000 0.641 311 G HN 0.538 nan 8.290 nan 0.000 0.533 312 R N 0.927 121.386 120.500 -0.067 0.000 2.401 312 R HA 0.318 4.649 4.340 -0.015 0.000 0.299 312 R C 1.808 178.082 176.300 -0.043 0.000 1.064 312 R CA 0.634 56.692 56.100 -0.070 0.000 1.000 312 R CB 0.683 30.901 30.300 -0.137 0.000 0.973 312 R HN 0.308 nan 8.270 nan 0.000 0.438 313 G N 2.842 111.637 108.800 -0.009 0.000 2.479 313 G HA2 -0.255 3.696 3.960 -0.015 0.000 0.220 313 G HA3 -0.255 3.696 3.960 -0.015 0.000 0.220 313 G C 0.651 175.575 174.900 0.041 0.000 1.115 313 G CA 0.515 45.621 45.100 0.010 0.000 0.757 313 G HN 0.592 nan 8.290 nan 0.000 0.560 314 D N 0.144 120.565 120.400 0.034 0.000 2.309 314 D HA -0.034 4.597 4.640 -0.015 0.000 0.212 314 D C 2.061 178.437 176.300 0.128 0.000 0.968 314 D CA 0.454 54.512 54.000 0.097 0.000 0.882 314 D CB -0.009 40.784 40.800 -0.012 0.000 0.918 314 D HN 0.376 nan 8.370 nan 0.000 0.503 315 L N -0.220 120.997 121.223 -0.010 0.000 2.607 315 L HA 0.177 4.508 4.340 -0.015 0.000 0.228 315 L C 1.616 178.359 176.870 -0.211 0.000 1.123 315 L CA -0.195 54.560 54.840 -0.141 0.000 0.890 315 L CB -0.128 41.856 42.059 -0.124 0.000 1.103 315 L HN -0.092 nan 8.230 nan 0.000 0.468 316 N N 1.710 120.401 118.700 -0.014 0.000 2.132 316 N HA -0.237 4.494 4.740 -0.015 0.000 0.191 316 N C 1.824 177.415 175.510 0.135 0.000 1.015 316 N CA 1.877 54.950 53.050 0.038 0.000 0.864 316 N CB -0.108 38.456 38.487 0.128 0.000 1.006 316 N HN 0.593 nan 8.380 nan 0.000 0.430 317 W N 0.083 121.526 121.300 0.239 0.000 2.392 317 W HA -0.045 4.606 4.660 -0.015 0.000 0.279 317 W C 1.470 178.207 176.519 0.364 0.000 1.225 317 W CA 0.226 57.773 57.345 0.337 0.000 1.233 317 W CB -1.104 28.481 29.460 0.209 0.000 1.122 317 W HN 0.026 nan 8.180 nan 0.000 0.561 318 I N 1.382 121.613 120.570 -0.566 0.000 2.361 318 I HA -0.290 3.872 4.170 -0.015 0.000 0.251 318 I C 2.642 178.739 176.117 -0.034 0.000 1.133 318 I CA 2.037 63.050 61.300 -0.480 0.000 1.413 318 I CB -0.432 37.221 38.000 -0.578 0.000 1.073 318 I HN -0.054 nan 8.210 nan 0.000 0.424 319 E N 0.285 120.431 120.200 -0.089 0.000 2.106 319 E HA -0.199 4.143 4.350 -0.015 0.000 0.192 319 E C 1.967 178.502 176.600 -0.110 0.000 0.984 319 E CA 1.490 57.813 56.400 -0.128 0.000 0.806 319 E CB -0.151 29.406 29.700 -0.239 0.000 0.750 319 E HN 0.492 nan 8.360 nan 0.000 0.458 320 Y N 0.298 120.670 120.300 0.121 0.000 2.220 320 Y HA -0.093 4.447 4.550 -0.015 0.000 0.291 320 Y C 2.425 178.404 175.900 0.132 0.000 1.129 320 Y CA 1.256 59.438 58.100 0.136 0.000 1.161 320 Y CB -0.062 38.522 38.460 0.206 0.000 0.997 320 Y HN 0.058 nan 8.280 nan 0.000 0.522 321 Q N 0.036 120.102 119.800 0.443 0.000 2.083 321 Q HA -0.198 4.133 4.340 -0.015 0.000 0.198 321 Q C 2.353 178.500 176.000 0.245 0.000 0.969 321 Q CA 1.305 57.416 55.803 0.515 0.000 0.838 321 Q CB -0.222 29.061 28.738 0.910 0.000 0.900 321 Q HN 0.450 nan 8.270 nan 0.000 0.436 322 R N 0.707 121.131 120.500 -0.126 0.000 2.081 322 R HA -0.134 4.197 4.340 -0.015 0.000 0.235 322 R C 2.089 178.152 176.300 -0.394 0.000 1.131 322 R CA 1.400 57.025 56.100 -0.791 0.000 0.960 322 R CB -0.271 29.679 30.300 -0.583 0.000 0.856 322 R HN 0.182 nan 8.270 nan 0.000 0.436 323 A N 0.807 123.501 122.820 -0.210 0.000 1.969 323 A HA -0.142 4.169 4.320 -0.015 0.000 0.218 323 A C 2.204 179.650 177.584 -0.231 0.000 1.169 323 A CA 1.383 53.306 52.037 -0.190 0.000 0.635 323 A CB -0.477 18.442 19.000 -0.136 0.000 0.810 323 A HN 0.458 nan 8.150 nan 0.000 0.445 324 R N -1.967 118.351 120.500 -0.303 0.000 2.066 324 R HA 0.063 4.394 4.340 -0.015 0.000 0.224 324 R C 0.337 176.274 176.300 -0.606 0.000 1.122 324 R CA 1.110 56.870 56.100 -0.566 0.000 0.974 324 R CB -0.091 29.661 30.300 -0.912 0.000 0.871 324 R HN 0.411 nan 8.270 nan 0.000 0.435 325 F N 0.588 120.522 119.950 -0.026 0.000 2.684 325 F HA 0.377 4.896 4.527 -0.014 0.000 0.298 325 F C 1.050 176.874 175.800 0.040 0.000 1.120 325 F CA -0.157 57.897 58.000 0.089 0.000 1.332 325 F CB 0.666 39.885 39.000 0.365 0.000 0.986 325 F HN 0.221 nan 8.300 nan 0.000 0.524 326 G N 1.470 110.242 108.800 -0.046 0.000 2.477 326 G HA2 -0.362 3.589 3.960 -0.015 0.000 0.310 326 G HA3 -0.362 3.589 3.960 -0.015 0.000 0.310 326 G C 0.466 175.342 174.900 -0.040 0.000 0.876 326 G CA 0.744 45.778 45.100 -0.110 0.000 0.929 326 G HN 0.462 nan 8.290 nan 0.000 0.507 327 F N -0.970 119.081 119.950 0.168 0.000 2.299 327 F HA 0.767 5.285 4.527 -0.014 0.000 0.293 327 F C 0.609 176.481 175.800 0.121 0.000 1.252 327 F CA -1.278 56.816 58.000 0.157 0.000 1.160 327 F CB 0.226 39.362 39.000 0.228 0.000 1.405 327 F HN 0.293 nan 8.300 nan 0.000 0.517 328 A N -0.136 122.906 122.820 0.370 0.000 2.299 328 A HA 0.371 4.682 4.320 -0.015 0.000 0.332 328 A C -0.917 176.772 177.584 0.176 0.000 1.131 328 A CA -0.529 51.609 52.037 0.169 0.000 0.844 328 A CB 0.573 19.625 19.000 0.087 0.000 1.251 328 A HN 0.762 nan 8.150 nan 0.000 0.486 329 D N 0.644 121.050 120.400 0.009 0.000 2.608 329 D HA 0.219 4.850 4.640 -0.015 0.000 0.224 329 D C 0.871 177.019 176.300 -0.254 0.000 1.123 329 D CA 0.147 54.059 54.000 -0.147 0.000 1.030 329 D CB -0.063 40.670 40.800 -0.112 0.000 1.093 329 D HN 0.500 nan 8.370 nan 0.000 0.497 330 E N 1.274 121.277 120.200 -0.329 0.000 2.097 330 E HA -0.175 4.166 4.350 -0.015 0.000 0.196 330 E C 1.577 177.955 176.600 -0.370 0.000 1.000 330 E CA 0.812 57.036 56.400 -0.292 0.000 0.804 330 E CB 0.076 29.610 29.700 -0.276 0.000 0.740 330 E HN 0.400 nan 8.360 nan 0.000 0.454 331 L N -0.657 120.186 121.223 -0.633 0.000 2.376 331 L HA 0.046 4.377 4.340 -0.015 0.000 0.219 331 L C 1.282 177.775 176.870 -0.628 0.000 1.133 331 L CA 1.571 55.917 54.840 -0.822 0.000 0.816 331 L CB -1.226 39.810 42.059 -1.704 0.000 0.933 331 L HN 0.409 nan 8.230 nan 0.000 0.449 332 G N -1.064 107.497 108.800 -0.398 0.000 2.221 332 G HA2 -0.328 3.623 3.960 -0.015 0.000 0.265 332 G HA3 -0.328 3.623 3.960 -0.015 0.000 0.265 332 G C 0.629 175.565 174.900 0.059 0.000 1.041 332 G CA 0.421 45.439 45.100 -0.136 0.000 0.807 332 G HN 0.237 nan 8.290 nan 0.000 0.502 333 F N -0.464 119.451 119.950 -0.059 0.000 2.335 333 F HA 0.309 4.827 4.527 -0.015 0.000 0.296 333 F C 2.156 177.916 175.800 -0.067 0.000 1.091 333 F CA 0.227 58.203 58.000 -0.040 0.000 1.399 333 F CB -0.247 38.740 39.000 -0.021 0.000 1.067 333 F HN 0.193 nan 8.300 nan 0.000 0.520 334 M N 1.790 121.445 119.600 0.091 0.000 3.596 334 M HA 0.117 4.588 4.480 -0.015 0.000 0.219 334 M C 1.216 177.468 176.300 -0.079 0.000 1.471 334 M CA 0.171 55.455 55.300 -0.027 0.000 1.644 334 M CB -1.611 30.945 32.600 -0.074 0.000 1.083 334 M HN 0.181 nan 8.290 nan 0.000 0.579 335 T N -2.037 112.488 114.554 -0.048 0.000 3.082 335 T HA 0.202 4.543 4.350 -0.015 0.000 0.235 335 T C 0.944 175.590 174.700 -0.091 0.000 0.991 335 T CA 0.050 62.112 62.100 -0.064 0.000 1.220 335 T CB -0.375 68.480 68.868 -0.022 0.000 0.909 335 T HN 0.304 nan 8.240 nan 0.000 0.424 336 V N 1.533 121.407 119.914 -0.066 0.000 3.083 336 V HA 0.494 4.605 4.120 -0.015 0.000 0.306 336 V C -2.589 173.449 176.094 -0.093 0.000 1.077 336 V CA -2.539 59.718 62.300 -0.071 0.000 1.073 336 V CB -0.158 31.637 31.823 -0.046 0.000 1.081 336 V HN 0.177 nan 8.190 nan 0.000 0.474 337 P HA 0.258 nan 4.420 nan 0.000 0.270 337 P C -0.755 176.525 177.300 -0.033 0.000 1.227 337 P CA 0.000 63.055 63.100 -0.075 0.000 0.788 337 P CB 0.266 31.940 31.700 -0.044 0.000 0.926 338 I N 1.284 121.846 120.570 -0.014 0.000 2.530 338 I HA 0.440 4.601 4.170 -0.015 0.000 0.297 338 I C -0.527 175.667 176.117 0.130 0.000 1.011 338 I CA -0.460 60.855 61.300 0.026 0.000 1.107 338 I CB 1.036 39.022 38.000 -0.024 0.000 1.285 338 I HN 0.331 nan 8.210 nan 0.000 0.436 339 F N 4.887 124.821 119.950 -0.026 0.000 2.579 339 F HA 0.459 4.978 4.527 -0.015 0.000 0.325 339 F C -1.316 174.488 175.800 0.006 0.000 1.162 339 F CA -0.461 57.534 58.000 -0.008 0.000 0.946 339 F CB 1.295 40.286 39.000 -0.015 0.000 1.211 339 F HN 0.468 nan 8.300 nan 0.000 0.447 340 D N 8.334 128.444 120.400 -0.484 0.000 2.402 340 D HA 0.422 5.053 4.640 -0.015 0.000 0.252 340 D C -2.330 173.656 176.300 -0.523 0.000 1.294 340 D CA -2.309 51.443 54.000 -0.413 0.000 0.948 340 D CB 2.418 43.146 40.800 -0.121 0.000 1.202 340 D HN 0.139 nan 8.370 nan 0.000 0.561 341 P HA -0.133 nan 4.420 nan 0.000 0.216 341 P C 0.973 178.185 177.300 -0.147 0.000 1.153 341 P CA 1.102 63.966 63.100 -0.393 0.000 0.858 341 P CB 0.224 31.792 31.700 -0.220 0.000 0.789 342 R N -0.993 119.464 120.500 -0.071 0.000 2.285 342 R HA 0.005 4.336 4.340 -0.015 0.000 0.213 342 R C 0.782 177.156 176.300 0.123 0.000 1.068 342 R CA 1.473 57.639 56.100 0.110 0.000 1.004 342 R CB -0.759 29.602 30.300 0.102 0.000 0.873 342 R HN 0.313 nan 8.270 nan 0.000 0.467 343 T N -3.674 110.820 114.554 -0.100 0.000 3.374 343 T HA 0.415 4.757 4.350 -0.015 0.000 0.267 343 T C 0.809 175.171 174.700 -0.564 0.000 0.996 343 T CA -0.032 61.855 62.100 -0.354 0.000 0.977 343 T CB 1.151 69.944 68.868 -0.125 0.000 1.149 343 T HN 0.267 nan 8.240 nan 0.000 0.517 344 G N -0.217 108.207 108.800 -0.627 0.000 2.176 344 G HA2 0.237 4.188 3.960 -0.015 0.000 0.232 344 G HA3 0.237 4.188 3.960 -0.015 0.000 0.232 344 G C 0.930 175.828 174.900 -0.003 0.000 0.986 344 G CA 0.223 45.053 45.100 -0.449 0.000 0.643 344 G HN 1.880 nan 8.290 nan 0.000 0.522 345 G N -0.698 108.009 108.800 -0.155 0.000 2.545 345 G HA2 0.173 4.124 3.960 -0.015 0.000 0.240 345 G HA3 0.173 4.124 3.960 -0.015 0.000 0.240 345 G C 0.410 175.263 174.900 -0.078 0.000 1.172 345 G CA 0.966 45.936 45.100 -0.216 0.000 0.949 345 G HN 1.980 nan 8.290 nan 0.000 0.574 346 S N 1.462 117.296 115.700 0.224 0.000 2.405 346 S HA 0.567 5.028 4.470 -0.015 0.000 0.291 346 S C 1.489 176.124 174.600 0.058 0.000 1.137 346 S CA 0.700 59.025 58.200 0.209 0.000 1.061 346 S CB 0.585 63.930 63.200 0.242 0.000 1.001 346 S HN 1.960 nan 8.310 nan 0.000 0.507 347 A N 4.690 127.471 122.820 -0.064 0.000 2.119 347 A HA 0.031 4.342 4.320 -0.015 0.000 0.217 347 A C 2.073 179.510 177.584 -0.244 0.000 1.153 347 A CA 1.643 53.460 52.037 -0.367 0.000 0.692 347 A CB -0.882 17.705 19.000 -0.689 0.000 0.799 347 A HN 0.779 nan 8.150 nan 0.000 0.458 348 T N 0.252 114.752 114.554 -0.090 0.000 2.668 348 T HA -0.149 4.192 4.350 -0.015 0.000 0.262 348 T C 1.833 176.578 174.700 0.073 0.000 1.045 348 T CA 1.508 63.601 62.100 -0.013 0.000 1.152 348 T CB -0.433 68.406 68.868 -0.049 0.000 0.864 348 T HN 0.330 nan 8.240 nan 0.000 0.419 349 L N 0.610 121.871 121.223 0.063 0.000 2.079 349 L HA 0.007 4.338 4.340 -0.015 0.000 0.210 349 L C 2.007 178.924 176.870 0.079 0.000 1.081 349 L CA 1.699 56.589 54.840 0.083 0.000 0.752 349 L CB -0.469 41.639 42.059 0.082 0.000 0.896 349 L HN 0.263 nan 8.230 nan 0.000 0.433 350 L N -2.060 119.189 121.223 0.043 0.000 2.463 350 L HA 0.187 4.518 4.340 -0.015 0.000 0.219 350 L C 1.990 178.860 176.870 -0.001 0.000 1.088 350 L CA 0.624 55.486 54.840 0.036 0.000 0.849 350 L CB -0.279 41.830 42.059 0.082 0.000 1.012 350 L HN 0.300 nan 8.230 nan 0.000 0.468 351 A N -1.718 121.064 122.820 -0.062 0.000 2.048 351 A HA 0.064 4.375 4.320 -0.015 0.000 0.197 351 A C 0.407 177.952 177.584 -0.066 0.000 1.486 351 A CA -0.213 51.768 52.037 -0.093 0.000 1.029 351 A CB -0.093 18.764 19.000 -0.238 0.000 1.101 351 A HN 0.181 nan 8.150 nan 0.000 0.470 352 Y N 2.269 122.492 120.300 -0.129 0.000 2.620 352 Y HA 0.386 4.926 4.550 -0.016 0.000 0.330 352 Y C 0.132 175.991 175.900 -0.068 0.000 1.186 352 Y CA 0.406 58.446 58.100 -0.100 0.000 1.467 352 Y CB 0.240 38.659 38.460 -0.069 0.000 1.262 352 Y HN 0.124 nan 8.280 nan 0.000 0.550 353 K N 8.761 128.711 120.400 -0.750 0.000 2.413 353 K HA 0.414 4.726 4.320 -0.015 0.000 0.257 353 K C -2.773 173.273 176.600 -0.923 0.000 0.946 353 K CA -2.233 53.607 56.287 -0.745 0.000 0.823 353 K CB 1.509 33.698 32.500 -0.518 0.000 1.109 353 K HN 0.430 nan 8.250 nan 0.000 0.427 354 P HA 0.052 nan 4.420 nan 0.000 0.275 354 P C -0.227 176.974 177.300 -0.166 0.000 1.228 354 P CA -0.326 62.554 63.100 -0.366 0.000 0.786 354 P CB 0.996 32.644 31.700 -0.086 0.000 0.927 355 Q N 1.313 121.067 119.800 -0.077 0.000 1.786 355 Q HA 0.458 4.789 4.340 -0.015 0.000 0.353 355 Q C 1.028 177.018 176.000 -0.017 0.000 0.943 355 Q CA 0.737 56.511 55.803 -0.048 0.000 0.879 355 Q CB -0.882 27.841 28.738 -0.026 0.000 1.049 355 Q HN 0.638 nan 8.270 nan 0.000 0.435 356 G N 0.000 108.800 108.800 -0.000 0.000 5.446 356 G HA2 0.000 3.951 3.960 -0.015 0.000 0.244 356 G HA3 0.000 3.951 3.960 -0.015 0.000 0.244 356 G CA 0.000 45.104 45.100 0.006 0.000 0.502 356 G HN 0.000 nan 8.290 nan 0.000 0.925