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_A DATA FIRST_RESID 4 DATA SEQUENCE GSHPFDQAVV KDPTASYVDV KARRTFLQSG QLDDRLKAAL PKEYDcTTEA DATA SEQUENCE TPNPQQGEMV IPRRYLSGNH GPVNPDYEPV VTLYRDFEKI SATLGNLYVA DATA SEQUENCE TGKPVYATcL LNMLDKWAKA DALLNYDPKS QSWYQVEWSA ATAAFALSTM DATA SEQUENCE MAEPNVDTAQ RERVVKWLNR VARHQTSFPG 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 3.960 3.960 0.001 0.000 0.244 4 G C 0.000 174.852 174.900 -0.080 0.000 0.946 4 G CA 0.000 45.044 45.100 -0.094 0.000 0.502 5 S N 0.507 116.161 115.700 -0.076 0.000 2.419 5 S HA 0.017 4.487 4.470 0.001 0.000 0.235 5 S C 0.923 175.558 174.600 0.058 0.000 1.019 5 S CA 2.021 60.223 58.200 0.003 0.000 0.982 5 S CB -0.131 63.105 63.200 0.061 0.000 0.789 5 S HN 0.996 nan 8.310 nan 0.000 0.490 6 H N -3.361 115.675 119.070 -0.058 0.000 2.981 6 H HA 0.462 5.019 4.556 0.001 0.000 0.327 6 H C -2.759 172.465 175.328 -0.173 0.000 1.342 6 H CA -1.320 54.672 56.048 -0.094 0.000 1.123 6 H CB 0.188 29.902 29.762 -0.080 0.000 1.851 6 H HN -0.280 nan 8.280 nan 0.000 0.531 7 P HA -0.077 nan 4.420 nan 0.000 0.228 7 P C 0.072 176.982 177.300 -0.650 0.000 1.151 7 P CA 1.135 63.948 63.100 -0.478 0.000 0.770 7 P CB -0.036 31.243 31.700 -0.702 0.000 0.786 8 F N 0.278 120.286 119.950 0.097 0.000 2.647 8 F HA 0.102 4.629 4.527 0.001 0.000 0.300 8 F C 1.254 176.975 175.800 -0.131 0.000 1.106 8 F CA -0.344 57.663 58.000 0.012 0.000 1.313 8 F CB -0.549 38.467 39.000 0.027 0.000 1.007 8 F HN -0.089 nan 8.300 nan 0.000 0.536 9 D N -1.261 118.905 120.400 -0.391 0.000 2.378 9 D HA -0.116 4.524 4.640 0.001 0.000 0.227 9 D C 1.430 177.660 176.300 -0.117 0.000 1.012 9 D CA 0.698 54.475 54.000 -0.371 0.000 0.905 9 D CB -0.078 40.421 40.800 -0.502 0.000 0.895 9 D HN 0.114 nan 8.370 nan 0.000 0.532 10 Q N -0.119 119.649 119.800 -0.053 0.000 2.194 10 Q HA 0.409 4.749 4.340 0.001 0.000 0.214 10 Q C 0.095 176.139 176.000 0.074 0.000 0.838 10 Q CA -0.219 55.588 55.803 0.006 0.000 0.972 10 Q CB 0.850 29.584 28.738 -0.006 0.000 1.131 10 Q HN 0.409 nan 8.270 nan 0.000 0.498 11 A N 0.791 123.684 122.820 0.121 0.000 2.386 11 A HA 0.487 4.807 4.320 0.001 0.000 0.248 11 A C 0.348 178.099 177.584 0.278 0.000 1.082 11 A CA -0.231 51.931 52.037 0.208 0.000 0.789 11 A CB 0.425 19.564 19.000 0.233 0.000 1.025 11 A HN 0.109 nan 8.150 nan 0.000 0.490 12 V N -0.633 119.454 119.914 0.288 0.000 3.040 12 V HA 0.702 4.822 4.120 0.001 0.000 0.312 12 V C -0.200 175.933 176.094 0.065 0.000 1.115 12 V CA -0.965 61.460 62.300 0.209 0.000 0.998 12 V CB 1.370 33.250 31.823 0.095 0.000 1.042 12 V HN 0.696 nan 8.190 nan 0.000 0.433 13 V N 3.610 123.430 119.914 -0.158 0.000 2.479 13 V HA 0.249 4.369 4.120 0.001 0.000 0.281 13 V C 1.278 177.272 176.094 -0.166 0.000 1.031 13 V CA -0.056 62.011 62.300 -0.388 0.000 1.038 13 V CB 0.356 31.937 31.823 -0.403 0.000 0.981 13 V HN 1.008 nan 8.190 nan 0.000 0.478 14 K N 2.285 122.603 120.400 -0.136 0.000 2.284 14 K HA 0.127 4.447 4.320 0.001 0.000 0.198 14 K C 0.127 176.690 176.600 -0.061 0.000 1.048 14 K CA 0.391 56.641 56.287 -0.061 0.000 0.987 14 K CB 0.412 32.896 32.500 -0.026 0.000 0.800 14 K HN 0.670 nan 8.250 nan 0.000 0.486 15 D N -0.001 120.347 120.400 -0.088 0.000 2.365 15 D HA 0.161 4.801 4.640 0.001 0.000 0.235 15 D C -2.469 173.789 176.300 -0.070 0.000 1.368 15 D CA -1.949 52.016 54.000 -0.059 0.000 1.001 15 D CB 1.855 42.636 40.800 -0.032 0.000 1.364 15 D HN -0.251 nan 8.370 nan 0.000 0.577 16 P HA -0.016 nan 4.420 nan 0.000 0.230 16 P C 1.045 178.333 177.300 -0.020 0.000 1.158 16 P CA 0.947 64.014 63.100 -0.055 0.000 0.769 16 P CB 0.169 31.846 31.700 -0.040 0.000 0.807 17 T N -5.022 109.528 114.554 -0.007 0.000 3.086 17 T HA 0.373 4.723 4.350 0.001 0.000 0.250 17 T C 1.613 176.328 174.700 0.026 0.000 1.074 17 T CA 0.343 62.453 62.100 0.017 0.000 0.988 17 T CB -0.482 68.398 68.868 0.021 0.000 0.988 17 T HN -0.048 nan 8.240 nan 0.000 0.530 18 A N 1.110 123.938 122.820 0.013 0.000 2.066 18 A HA 0.410 4.730 4.320 0.001 0.000 0.218 18 A C 1.471 179.081 177.584 0.043 0.000 1.157 18 A CA 0.849 52.898 52.037 0.020 0.000 0.670 18 A CB -0.836 18.167 19.000 0.006 0.000 0.804 18 A HN 0.854 nan 8.150 nan 0.000 0.453 19 S N -2.572 113.175 115.700 0.078 0.000 3.387 19 S HA -0.300 4.171 4.470 0.001 0.000 0.633 19 S C 0.569 175.296 174.600 0.212 0.000 2.641 19 S CA 1.614 59.907 58.200 0.155 0.000 2.931 19 S CB -1.580 61.662 63.200 0.070 0.000 0.327 19 S HN 1.714 nan 8.310 nan 0.000 1.716 20 Y N -0.304 120.070 120.300 0.123 0.000 2.527 20 Y HA 0.683 5.233 4.550 0.001 0.000 0.247 20 Y C 0.234 176.180 175.900 0.078 0.000 1.138 20 Y CA 0.202 58.360 58.100 0.097 0.000 1.228 20 Y CB -0.074 38.453 38.460 0.111 0.000 1.252 20 Y HN 0.770 nan 8.280 nan 0.000 0.531 21 V N -2.978 116.786 119.914 -0.249 0.000 3.181 21 V HA 0.447 4.567 4.120 0.001 0.000 0.308 21 V C -1.313 174.727 176.094 -0.090 0.000 1.214 21 V CA -1.092 61.120 62.300 -0.148 0.000 1.053 21 V CB 2.086 33.793 31.823 -0.194 0.000 1.069 21 V HN 0.012 nan 8.190 nan 0.000 0.441 22 D N 0.861 121.232 120.400 -0.048 0.000 2.422 22 D HA 0.342 4.982 4.640 0.001 0.000 0.227 22 D C 0.996 177.279 176.300 -0.028 0.000 1.190 22 D CA 0.148 54.132 54.000 -0.028 0.000 0.905 22 D CB 1.241 42.030 40.800 -0.019 0.000 1.034 22 D HN 0.416 nan 8.370 nan 0.000 0.507 23 V N 4.894 124.793 119.914 -0.025 0.000 2.255 23 V HA -0.257 3.863 4.120 0.001 0.000 0.247 23 V C 2.449 178.537 176.094 -0.011 0.000 1.051 23 V CA 1.602 63.893 62.300 -0.015 0.000 1.018 23 V CB -0.298 31.541 31.823 0.027 0.000 0.641 23 V HN 0.537 nan 8.190 nan 0.000 0.445 24 K N 0.251 120.650 120.400 -0.001 0.000 2.026 24 K HA -0.136 4.184 4.320 0.001 0.000 0.208 24 K C 2.335 178.939 176.600 0.006 0.000 1.048 24 K CA 1.542 57.827 56.287 -0.003 0.000 0.929 24 K CB -0.480 32.023 32.500 0.006 0.000 0.713 24 K HN 0.467 nan 8.250 nan 0.000 0.439 25 A N 1.683 124.508 122.820 0.008 0.000 1.902 25 A HA -0.195 4.125 4.320 0.001 0.000 0.217 25 A C 2.156 179.770 177.584 0.049 0.000 1.181 25 A CA 1.645 53.693 52.037 0.019 0.000 0.623 25 A CB -0.409 18.590 19.000 -0.002 0.000 0.818 25 A HN 0.126 nan 8.150 nan 0.000 0.443 26 R N 0.051 120.571 120.500 0.033 0.000 2.081 26 R HA -0.081 4.259 4.340 0.001 0.000 0.235 26 R C 2.298 178.658 176.300 0.101 0.000 1.131 26 R CA 1.915 58.060 56.100 0.076 0.000 0.960 26 R CB -0.614 29.705 30.300 0.032 0.000 0.856 26 R HN 0.571 nan 8.270 nan 0.000 0.436 27 R N -0.644 119.877 120.500 0.034 0.000 2.083 27 R HA -0.124 4.217 4.340 0.001 0.000 0.237 27 R C 1.618 177.925 176.300 0.012 0.000 1.137 27 R CA 2.183 58.284 56.100 0.002 0.000 0.951 27 R CB -0.504 29.767 30.300 -0.048 0.000 0.851 27 R HN 0.283 nan 8.270 nan 0.000 0.434 28 T N 0.798 115.369 114.554 0.030 0.000 2.652 28 T HA -0.205 4.145 4.350 0.001 0.000 0.267 28 T C 1.399 176.126 174.700 0.046 0.000 1.039 28 T CA 1.707 63.825 62.100 0.029 0.000 1.153 28 T CB -0.512 68.381 68.868 0.042 0.000 0.863 28 T HN 0.353 nan 8.240 nan 0.000 0.428 29 F N 1.696 121.625 119.950 -0.035 0.000 2.091 29 F HA -0.156 4.371 4.527 0.000 0.000 0.299 29 F C 1.893 177.672 175.800 -0.034 0.000 1.103 29 F CA 1.351 59.329 58.000 -0.037 0.000 1.228 29 F CB -0.354 38.620 39.000 -0.044 0.000 0.984 29 F HN 0.052 nan 8.300 nan 0.000 0.477 30 L N -0.305 120.854 121.223 -0.106 0.000 2.275 30 L HA -0.182 4.158 4.340 0.001 0.000 0.215 30 L C 2.242 178.985 176.870 -0.213 0.000 1.119 30 L CA 1.083 55.795 54.840 -0.213 0.000 0.790 30 L CB -0.672 41.364 42.059 -0.038 0.000 0.919 30 L HN 0.256 nan 8.230 nan 0.000 0.443 31 Q N -0.834 118.878 119.800 -0.147 0.000 2.302 31 Q HA -0.067 4.273 4.340 0.001 0.000 0.202 31 Q C 2.270 178.186 176.000 -0.140 0.000 0.936 31 Q CA 1.418 57.151 55.803 -0.115 0.000 0.886 31 Q CB 0.285 28.983 28.738 -0.068 0.000 0.986 31 Q HN 0.562 nan 8.270 nan 0.000 0.487 32 S N -1.466 114.127 115.700 -0.179 0.000 2.539 32 S HA 0.208 4.678 4.470 0.001 0.000 0.226 32 S C 1.032 175.499 174.600 -0.221 0.000 1.054 32 S CA -0.039 58.071 58.200 -0.150 0.000 0.910 32 S CB 0.336 63.489 63.200 -0.078 0.000 0.818 32 S HN 0.217 nan 8.310 nan 0.000 0.490 33 G N 0.869 109.397 108.800 -0.454 0.000 2.599 33 G HA2 0.374 4.335 3.960 0.001 0.000 0.264 33 G HA3 0.374 4.335 3.960 0.001 0.000 0.264 33 G C -0.654 174.037 174.900 -0.348 0.000 1.200 33 G CA -0.657 44.140 45.100 -0.506 0.000 0.896 33 G HN 0.426 nan 8.290 nan 0.000 0.536 34 Q N -0.087 119.604 119.800 -0.183 0.000 2.359 34 Q HA 0.149 4.489 4.340 0.001 0.000 0.249 34 Q C -0.408 175.534 176.000 -0.096 0.000 1.181 34 Q CA -0.502 55.240 55.803 -0.101 0.000 0.897 34 Q CB 0.157 28.876 28.738 -0.033 0.000 1.424 34 Q HN 0.164 nan 8.270 nan 0.000 0.478 35 L N 3.245 124.398 121.223 -0.116 0.000 2.436 35 L HA 0.159 4.499 4.340 0.001 0.000 0.265 35 L C 0.395 177.270 176.870 0.009 0.000 1.168 35 L CA 0.213 55.020 54.840 -0.056 0.000 0.815 35 L CB 0.586 42.603 42.059 -0.070 0.000 1.109 35 L HN 0.607 nan 8.230 nan 0.000 0.462 36 D N -0.751 119.691 120.400 0.070 0.000 2.494 36 D HA 0.168 4.808 4.640 0.001 0.000 0.259 36 D C 0.284 176.627 176.300 0.073 0.000 1.109 36 D CA -0.526 53.522 54.000 0.080 0.000 1.040 36 D CB 0.538 41.414 40.800 0.127 0.000 1.175 36 D HN 0.377 nan 8.370 nan 0.000 0.584 37 D N -0.525 119.905 120.400 0.051 0.000 2.149 37 D HA -0.157 4.483 4.640 0.001 0.000 0.198 37 D C 1.817 178.130 176.300 0.021 0.000 0.990 37 D CA 1.032 55.048 54.000 0.026 0.000 0.839 37 D CB -0.003 40.805 40.800 0.013 0.000 0.948 37 D HN 0.428 nan 8.370 nan 0.000 0.460 38 R N -0.051 120.462 120.500 0.023 0.000 2.081 38 R HA -0.126 4.215 4.340 0.001 0.000 0.235 38 R C 2.199 178.494 176.300 -0.009 0.000 1.131 38 R CA 0.653 56.725 56.100 -0.047 0.000 0.960 38 R CB -0.253 29.930 30.300 -0.195 0.000 0.856 38 R HN 0.072 nan 8.270 nan 0.000 0.436 39 L N 1.537 122.832 121.223 0.119 0.000 2.027 39 L HA -0.151 4.190 4.340 0.001 0.000 0.206 39 L C 1.641 178.551 176.870 0.066 0.000 1.074 39 L CA 1.857 56.792 54.840 0.159 0.000 0.745 39 L CB -0.488 41.724 42.059 0.256 0.000 0.898 39 L HN 0.074 nan 8.230 nan 0.000 0.433 40 K N -0.439 119.986 120.400 0.041 0.000 2.103 40 K HA -0.133 4.188 4.320 0.001 0.000 0.207 40 K C 1.918 178.518 176.600 -0.001 0.000 1.048 40 K CA 1.413 57.706 56.287 0.010 0.000 0.930 40 K CB -0.465 32.035 32.500 0.000 0.000 0.716 40 K HN 0.417 nan 8.250 nan 0.000 0.444 41 A N 1.303 124.120 122.820 -0.004 0.000 2.121 41 A HA -0.012 4.308 4.320 0.001 0.000 0.218 41 A C 2.182 179.751 177.584 -0.024 0.000 1.154 41 A CA 1.555 53.580 52.037 -0.020 0.000 0.679 41 A CB -0.354 18.629 19.000 -0.028 0.000 0.795 41 A HN 0.342 nan 8.150 nan 0.000 0.458 42 A N -0.716 122.099 122.820 -0.009 0.000 2.195 42 A HA 0.432 4.752 4.320 0.001 0.000 0.210 42 A C 0.808 178.392 177.584 0.000 0.000 1.165 42 A CA -0.340 51.695 52.037 -0.003 0.000 0.806 42 A CB -0.250 18.761 19.000 0.018 0.000 0.847 42 A HN 0.396 nan 8.150 nan 0.000 0.482 43 L N 2.540 123.761 121.223 -0.002 0.000 2.559 43 L HA 0.138 4.478 4.340 0.001 0.000 0.274 43 L C -1.832 175.021 176.870 -0.028 0.000 1.205 43 L CA -1.172 53.663 54.840 -0.008 0.000 0.907 43 L CB -0.072 41.980 42.059 -0.011 0.000 1.153 43 L HN 0.236 nan 8.230 nan 0.000 0.490 44 P HA 0.162 nan 4.420 nan 0.000 0.274 44 P C -1.325 175.949 177.300 -0.044 0.000 1.231 44 P CA -0.648 62.416 63.100 -0.060 0.000 0.790 44 P CB 0.735 32.397 31.700 -0.062 0.000 0.951 45 K N 1.334 121.709 120.400 -0.043 0.000 2.201 45 K HA 0.327 4.648 4.320 0.001 0.000 0.278 45 K C 0.311 176.959 176.600 0.081 0.000 1.027 45 K CA -0.656 55.633 56.287 0.004 0.000 0.909 45 K CB 1.092 33.583 32.500 -0.015 0.000 1.062 45 K HN 0.342 nan 8.250 nan 0.000 0.465 46 E N 1.975 122.246 120.200 0.119 0.000 2.390 46 E HA 0.115 4.465 4.350 0.001 0.000 0.261 46 E C -0.696 176.114 176.600 0.351 0.000 1.076 46 E CA -0.174 56.367 56.400 0.235 0.000 0.905 46 E CB 0.497 30.322 29.700 0.208 0.000 0.984 46 E HN 0.650 nan 8.360 nan 0.000 0.427 47 Y N -1.764 118.657 120.300 0.201 0.000 2.713 47 Y HA 0.245 4.796 4.550 0.001 0.000 0.335 47 Y C -1.190 174.804 175.900 0.157 0.000 1.222 47 Y CA -1.401 56.782 58.100 0.138 0.000 1.061 47 Y CB 0.948 39.462 38.460 0.090 0.000 1.314 47 Y HN 0.231 nan 8.280 nan 0.000 0.453 48 D N 1.715 122.103 120.400 -0.021 0.000 2.508 48 D HA 0.153 4.793 4.640 0.001 0.000 0.224 48 D C 1.025 177.192 176.300 -0.220 0.000 1.171 48 D CA -0.155 53.764 54.000 -0.136 0.000 1.006 48 D CB 0.250 41.044 40.800 -0.010 0.000 1.073 48 D HN 0.790 nan 8.370 nan 0.000 0.513 49 c N 0.856 119.127 118.600 -0.549 0.000 2.432 49 c HA -0.073 4.497 4.570 0.001 0.000 0.282 49 c C 2.376 176.418 174.090 -0.080 0.000 1.388 49 c CA 0.747 56.864 56.329 -0.353 0.000 1.777 49 c CB -1.594 40.703 42.510 -0.356 0.000 1.882 49 c HN 0.606 nan 8.230 nan 0.000 0.520 50 T N -0.553 113.934 114.554 -0.111 0.000 3.051 50 T HA -0.091 4.260 4.350 0.001 0.000 0.269 50 T C 1.321 176.017 174.700 -0.005 0.000 1.127 50 T CA 1.999 64.068 62.100 -0.052 0.000 1.107 50 T CB -0.869 67.958 68.868 -0.069 0.000 0.898 50 T HN 0.783 nan 8.240 nan 0.000 0.517 51 T N -1.786 112.778 114.554 0.017 0.000 3.044 51 T HA 0.275 4.625 4.350 0.001 0.000 0.260 51 T C 0.388 175.132 174.700 0.072 0.000 1.019 51 T CA -0.507 61.616 62.100 0.039 0.000 0.921 51 T CB -0.080 68.810 68.868 0.037 0.000 1.053 51 T HN 0.607 nan 8.240 nan 0.000 0.533 52 E N 1.710 121.974 120.200 0.107 0.000 2.452 52 E HA 0.359 4.709 4.350 0.001 0.000 0.261 52 E C -0.175 176.491 176.600 0.110 0.000 0.987 52 E CA -0.366 56.126 56.400 0.153 0.000 0.926 52 E CB 0.395 30.250 29.700 0.259 0.000 0.934 52 E HN 0.469 nan 8.360 nan 0.000 0.452 53 A N 4.378 127.257 122.820 0.098 0.000 2.302 53 A HA 0.303 4.623 4.320 0.001 0.000 0.295 53 A C 0.059 177.703 177.584 0.099 0.000 1.235 53 A CA -0.210 51.878 52.037 0.085 0.000 0.876 53 A CB 0.295 19.335 19.000 0.067 0.000 1.133 53 A HN 0.676 nan 8.150 nan 0.000 0.533 54 T N 1.175 115.797 114.554 0.113 0.000 2.945 54 T HA 0.768 5.118 4.350 0.001 0.000 0.286 54 T C -2.637 172.173 174.700 0.184 0.000 1.025 54 T CA -1.976 60.211 62.100 0.144 0.000 1.039 54 T CB 1.437 70.393 68.868 0.146 0.000 1.068 54 T HN 0.459 nan 8.240 nan 0.000 0.497 55 P HA 0.276 nan 4.420 nan 0.000 0.275 55 P C -0.842 176.692 177.300 0.390 0.000 1.228 55 P CA -0.547 62.721 63.100 0.281 0.000 0.786 55 P CB 0.502 32.408 31.700 0.344 0.000 0.927 56 N N 2.687 121.471 118.700 0.139 0.000 2.498 56 N HA 0.318 5.058 4.740 0.001 0.000 0.287 56 N C -2.131 173.119 175.510 -0.434 0.000 1.097 56 N CA -1.665 51.344 53.050 -0.068 0.000 0.973 56 N CB 0.034 38.467 38.487 -0.089 0.000 1.153 56 N HN 0.366 nan 8.380 nan 0.000 0.472 57 P HA 0.095 nan 4.420 nan 0.000 0.274 57 P C -0.632 176.297 177.300 -0.618 0.000 1.237 57 P CA -0.286 62.019 63.100 -1.325 0.000 0.793 57 P CB 0.871 31.714 31.700 -1.429 0.000 0.977 58 Q N 0.677 120.190 119.800 -0.479 0.000 2.364 58 Q HA 0.086 4.426 4.340 0.001 0.000 0.267 58 Q C 0.316 176.203 176.000 -0.189 0.000 0.999 58 Q CA 0.258 55.926 55.803 -0.224 0.000 0.886 58 Q CB 0.233 28.921 28.738 -0.084 0.000 1.243 58 Q HN 0.383 nan 8.270 nan 0.000 0.415 59 Q N 0.486 120.210 119.800 -0.127 0.000 2.205 59 Q HA 0.500 4.840 4.340 0.001 0.000 0.249 59 Q C 0.477 176.449 176.000 -0.046 0.000 0.948 59 Q CA -0.079 55.668 55.803 -0.093 0.000 0.895 59 Q CB 1.444 30.131 28.738 -0.084 0.000 1.249 59 Q HN 0.882 nan 8.270 nan 0.000 0.458 60 G N 1.411 110.192 108.800 -0.031 0.000 2.575 60 G HA2 -0.345 3.615 3.960 0.001 0.000 0.267 60 G HA3 -0.345 3.615 3.960 0.001 0.000 0.267 60 G C -0.375 174.534 174.900 0.015 0.000 1.264 60 G CA 0.028 45.122 45.100 -0.009 0.000 0.935 60 G HN 0.749 nan 8.290 nan 0.000 0.568 61 E N 0.400 120.614 120.200 0.024 0.000 2.351 61 E HA 0.262 4.612 4.350 0.001 0.000 0.266 61 E C 1.108 177.753 176.600 0.075 0.000 1.031 61 E CA -0.218 56.213 56.400 0.051 0.000 0.911 61 E CB 0.112 29.835 29.700 0.037 0.000 0.986 61 E HN 0.568 nan 8.360 nan 0.000 0.446 62 M N 5.194 124.873 119.600 0.132 0.000 2.246 62 M HA 0.124 4.604 4.480 0.001 0.000 0.350 62 M C -1.599 174.767 176.300 0.110 0.000 1.406 62 M CA 0.085 55.471 55.300 0.142 0.000 1.089 62 M CB 0.430 33.156 32.600 0.210 0.000 1.782 62 M HN 0.255 nan 8.290 nan 0.000 0.457 63 V N 7.297 127.257 119.914 0.077 0.000 2.612 63 V HA 0.395 4.515 4.120 0.001 0.000 0.301 63 V C -0.553 175.562 176.094 0.036 0.000 1.059 63 V CA -0.828 61.504 62.300 0.052 0.000 0.886 63 V CB 2.033 33.884 31.823 0.047 0.000 1.007 63 V HN 0.698 nan 8.190 nan 0.000 0.426 64 I N 6.205 126.784 120.570 0.014 0.000 2.297 64 I HA 0.382 4.553 4.170 0.001 0.000 0.291 64 I C -2.050 174.097 176.117 0.051 0.000 1.033 64 I CA -2.380 58.921 61.300 0.002 0.000 1.253 64 I CB 0.943 38.928 38.000 -0.025 0.000 1.396 64 I HN 0.381 nan 8.210 nan 0.000 0.476 65 P HA 0.118 nan 4.420 nan 0.000 0.267 65 P C -0.348 177.093 177.300 0.235 0.000 1.200 65 P CA -0.229 62.946 63.100 0.124 0.000 0.772 65 P CB 0.385 32.162 31.700 0.129 0.000 0.855 66 R N 1.412 122.011 120.500 0.166 0.000 2.694 66 R HA 0.248 4.588 4.340 0.001 0.000 0.268 66 R C 1.490 177.827 176.300 0.061 0.000 1.061 66 R CA -0.379 55.797 56.100 0.127 0.000 1.133 66 R CB 0.201 30.543 30.300 0.070 0.000 1.020 66 R HN 0.389 nan 8.270 nan 0.000 0.475 67 R N 0.900 121.256 120.500 -0.240 0.000 2.066 67 R HA -0.031 4.309 4.340 0.001 0.000 0.232 67 R C -0.138 175.787 176.300 -0.626 0.000 1.131 67 R CA 1.218 56.797 56.100 -0.868 0.000 0.955 67 R CB 0.151 29.732 30.300 -1.199 0.000 0.851 67 R HN 0.607 nan 8.270 nan 0.000 0.432 68 Y N -0.285 119.930 120.300 -0.143 0.000 2.387 68 Y HA 0.156 4.706 4.550 0.001 0.000 0.336 68 Y C 1.037 176.912 175.900 -0.041 0.000 1.067 68 Y CA -0.743 57.304 58.100 -0.088 0.000 1.114 68 Y CB 1.558 39.964 38.460 -0.090 0.000 1.208 68 Y HN -0.091 nan 8.280 nan 0.000 0.458 69 L N 1.311 122.623 121.223 0.149 0.000 2.081 69 L HA -0.199 4.141 4.340 0.001 0.000 0.212 69 L C -0.084 176.828 176.870 0.071 0.000 1.080 69 L CA 1.533 56.426 54.840 0.088 0.000 0.754 69 L CB -0.134 41.971 42.059 0.077 0.000 0.893 69 L HN 0.672 nan 8.230 nan 0.000 0.433 70 S N -2.512 113.232 115.700 0.074 0.000 2.543 70 S HA 0.594 5.065 4.470 0.001 0.000 0.274 70 S C -0.177 174.402 174.600 -0.035 0.000 1.149 70 S CA -0.615 57.599 58.200 0.023 0.000 0.866 70 S CB 1.408 64.618 63.200 0.016 0.000 1.111 70 S HN 0.501 nan 8.310 nan 0.000 0.457 71 G N 2.392 111.143 108.800 -0.082 0.000 2.740 71 G HA2 -0.277 3.684 3.960 0.001 0.000 0.250 71 G HA3 -0.277 3.684 3.960 0.001 0.000 0.250 71 G C 0.122 174.833 174.900 -0.315 0.000 1.358 71 G CA 0.177 45.146 45.100 -0.219 0.000 0.897 71 G HN 1.312 nan 8.290 nan 0.000 0.567 72 N N -0.183 118.160 118.700 -0.595 0.000 2.322 72 N HA 0.234 4.974 4.740 0.001 0.000 0.194 72 N C 0.495 175.373 175.510 -1.053 0.000 1.126 72 N CA 0.772 53.496 53.050 -0.543 0.000 0.845 72 N CB 0.132 38.411 38.487 -0.345 0.000 0.976 72 N HN 0.993 nan 8.380 nan 0.000 0.475 73 H N -2.523 116.086 119.070 -0.768 0.000 2.966 73 H HA 0.832 5.387 4.556 -0.000 0.000 0.330 73 H C 0.426 175.468 175.328 -0.477 0.000 1.292 73 H CA -0.483 55.023 56.048 -0.903 0.000 1.127 73 H CB 1.161 30.654 29.762 -0.450 0.000 1.863 73 H HN 0.067 nan 8.280 nan 0.000 0.543 74 G N -0.487 108.258 108.800 -0.091 0.000 2.378 74 G HA2 0.016 3.976 3.960 0.001 0.000 0.198 74 G HA3 0.016 3.976 3.960 0.001 0.000 0.198 74 G C -2.571 172.407 174.900 0.129 0.000 1.223 74 G CA -0.673 44.448 45.100 0.035 0.000 1.088 74 G HN 0.765 nan 8.290 nan 0.000 0.530 75 P HA 0.459 nan 4.420 nan 0.000 0.272 75 P C 0.076 177.489 177.300 0.189 0.000 1.230 75 P CA -0.259 62.917 63.100 0.128 0.000 0.788 75 P CB 1.177 32.925 31.700 0.081 0.000 0.949 76 V N 1.469 121.448 119.914 0.109 0.000 2.481 76 V HA 0.312 4.432 4.120 0.001 0.000 0.286 76 V C 0.112 176.213 176.094 0.012 0.000 1.042 76 V CA -0.899 61.408 62.300 0.011 0.000 0.928 76 V CB 0.932 32.725 31.823 -0.050 0.000 0.986 76 V HN 0.479 nan 8.190 nan 0.000 0.462 77 N N 8.051 126.739 118.700 -0.020 0.000 2.414 77 N HA 0.157 4.897 4.740 0.001 0.000 0.268 77 N C -1.377 174.181 175.510 0.079 0.000 1.286 77 N CA -1.390 51.685 53.050 0.042 0.000 0.896 77 N CB 1.335 39.858 38.487 0.060 0.000 1.093 77 N HN 0.597 nan 8.380 nan 0.000 0.480 78 P HA -0.071 nan 4.420 nan 0.000 0.225 78 P C 0.010 177.354 177.300 0.074 0.000 1.148 78 P CA 0.927 64.066 63.100 0.065 0.000 0.779 78 P CB 0.531 32.261 31.700 0.049 0.000 0.780 79 D N -1.755 118.696 120.400 0.084 0.000 2.271 79 D HA -0.077 4.563 4.640 0.001 0.000 0.206 79 D C 1.843 178.197 176.300 0.090 0.000 0.967 79 D CA 0.423 54.468 54.000 0.074 0.000 0.867 79 D CB -0.905 39.933 40.800 0.064 0.000 0.960 79 D HN 0.111 nan 8.370 nan 0.000 0.509 80 Y N 2.070 122.372 120.300 0.002 0.000 1.993 80 Y HA -0.330 4.220 4.550 0.001 0.000 0.267 80 Y C 2.423 178.333 175.900 0.017 0.000 1.155 80 Y CA 2.375 60.473 58.100 -0.003 0.000 1.105 80 Y CB -0.222 38.208 38.460 -0.050 0.000 0.960 80 Y HN -0.151 nan 8.280 nan 0.000 0.486 81 E N 0.281 120.569 120.200 0.146 0.000 2.049 81 E HA -0.194 4.156 4.350 0.001 0.000 0.198 81 E C -0.524 176.068 176.600 -0.012 0.000 1.007 81 E CA 2.270 58.709 56.400 0.065 0.000 0.809 81 E CB -1.335 28.435 29.700 0.116 0.000 0.749 81 E HN 0.393 nan 8.360 nan 0.000 0.450 82 P HA -0.163 nan 4.420 nan 0.000 0.217 82 P C 1.443 178.742 177.300 -0.002 0.000 1.148 82 P CA 1.137 64.244 63.100 0.011 0.000 0.828 82 P CB 0.042 31.752 31.700 0.017 0.000 0.783 83 V N 0.584 120.478 119.914 -0.033 0.000 2.379 83 V HA -0.138 3.983 4.120 0.001 0.000 0.243 83 V C 2.834 178.954 176.094 0.043 0.000 1.035 83 V CA 1.793 64.094 62.300 0.001 0.000 1.035 83 V CB -1.055 30.757 31.823 -0.019 0.000 0.673 83 V HN -0.001 nan 8.190 nan 0.000 0.457 84 V N -2.311 117.520 119.914 -0.138 0.000 2.759 84 V HA -0.189 3.931 4.120 0.001 0.000 0.256 84 V C 2.106 178.248 176.094 0.081 0.000 1.080 84 V CA 2.396 64.659 62.300 -0.062 0.000 1.101 84 V CB -1.372 30.263 31.823 -0.314 0.000 0.698 84 V HN 0.535 nan 8.190 nan 0.000 0.477 85 T N 0.835 115.417 114.554 0.048 0.000 2.915 85 T HA -0.035 4.315 4.350 0.001 0.000 0.269 85 T C 1.740 176.502 174.700 0.103 0.000 1.071 85 T CA 1.838 63.983 62.100 0.074 0.000 1.132 85 T CB -0.287 68.612 68.868 0.051 0.000 0.878 85 T HN 0.458 nan 8.240 nan 0.000 0.479 86 L N -0.012 121.261 121.223 0.084 0.000 2.017 86 L HA -0.087 4.254 4.340 0.001 0.000 0.208 86 L C 1.995 178.907 176.870 0.071 0.000 1.073 86 L CA 1.784 56.642 54.840 0.030 0.000 0.745 86 L CB -0.418 41.557 42.059 -0.140 0.000 0.894 86 L HN 0.292 nan 8.230 nan 0.000 0.432 87 Y N -1.029 119.403 120.300 0.221 0.000 2.286 87 Y HA -0.103 4.448 4.550 0.000 0.000 0.293 87 Y C 2.730 178.773 175.900 0.239 0.000 1.124 87 Y CA 1.331 59.587 58.100 0.261 0.000 1.178 87 Y CB -0.349 38.227 38.460 0.192 0.000 1.010 87 Y HN 0.140 nan 8.280 nan 0.000 0.536 88 R N 0.754 121.434 120.500 0.299 0.000 2.083 88 R HA -0.198 4.143 4.340 0.001 0.000 0.237 88 R C 1.247 177.653 176.300 0.177 0.000 1.137 88 R CA 2.320 58.537 56.100 0.195 0.000 0.951 88 R CB -0.301 30.078 30.300 0.131 0.000 0.851 88 R HN 0.238 nan 8.270 nan 0.000 0.434 89 D N -0.131 120.372 120.400 0.171 0.000 2.123 89 D HA -0.141 4.499 4.640 0.001 0.000 0.200 89 D C 1.581 177.962 176.300 0.135 0.000 0.976 89 D CA 0.910 54.991 54.000 0.135 0.000 0.831 89 D CB -0.430 40.443 40.800 0.121 0.000 0.974 89 D HN 0.194 nan 8.370 nan 0.000 0.469 90 F N 2.111 122.067 119.950 0.009 0.000 2.087 90 F HA -0.244 4.283 4.527 0.001 0.000 0.299 90 F C 2.095 177.857 175.800 -0.063 0.000 1.100 90 F CA 1.771 59.696 58.000 -0.126 0.000 1.226 90 F CB -0.059 38.756 39.000 -0.309 0.000 0.983 90 F HN -0.063 nan 8.300 nan 0.000 0.479 91 E N -0.184 120.098 120.200 0.137 0.000 2.072 91 E HA -0.223 4.127 4.350 0.001 0.000 0.191 91 E C 2.216 178.832 176.600 0.027 0.000 0.985 91 E CA 1.171 57.605 56.400 0.057 0.000 0.801 91 E CB -0.268 29.536 29.700 0.173 0.000 0.750 91 E HN 0.390 nan 8.360 nan 0.000 0.452 92 K N 1.037 121.489 120.400 0.087 0.000 2.103 92 K HA -0.113 4.207 4.320 0.001 0.000 0.204 92 K C 2.064 178.725 176.600 0.102 0.000 1.052 92 K CA 0.825 57.203 56.287 0.151 0.000 0.945 92 K CB 0.014 32.601 32.500 0.146 0.000 0.722 92 K HN 0.062 nan 8.250 nan 0.000 0.443 93 I N 0.755 121.335 120.570 0.016 0.000 2.202 93 I HA -0.266 3.905 4.170 0.001 0.000 0.242 93 I C 2.346 178.454 176.117 -0.016 0.000 1.091 93 I CA 0.917 62.223 61.300 0.009 0.000 1.368 93 I CB -0.250 37.747 38.000 -0.005 0.000 1.058 93 I HN 0.129 nan 8.210 nan 0.000 0.410 94 S N 0.685 116.288 115.700 -0.162 0.000 2.369 94 S HA -0.295 4.175 4.470 0.001 0.000 0.225 94 S C 2.226 176.828 174.600 0.003 0.000 1.043 94 S CA 1.838 59.932 58.200 -0.176 0.000 1.074 94 S CB -0.483 62.489 63.200 -0.380 0.000 0.962 94 S HN 0.572 nan 8.310 nan 0.000 0.433 95 A N 0.572 123.428 122.820 0.060 0.000 1.933 95 A HA -0.093 4.227 4.320 0.001 0.000 0.218 95 A C 2.326 180.055 177.584 0.242 0.000 1.175 95 A CA 2.047 54.172 52.037 0.147 0.000 0.628 95 A CB -1.243 17.802 19.000 0.075 0.000 0.814 95 A HN 0.504 nan 8.150 nan 0.000 0.444 96 T N 0.538 115.243 114.554 0.251 0.000 2.674 96 T HA -0.102 4.248 4.350 0.001 0.000 0.265 96 T C 1.814 176.588 174.700 0.123 0.000 1.039 96 T CA 1.552 63.761 62.100 0.183 0.000 1.150 96 T CB -0.402 68.518 68.868 0.088 0.000 0.864 96 T HN 0.376 nan 8.240 nan 0.000 0.427 97 L N 0.561 121.863 121.223 0.131 0.000 2.083 97 L HA -0.022 4.319 4.340 0.001 0.000 0.209 97 L C 2.964 179.912 176.870 0.130 0.000 1.083 97 L CA 1.278 56.193 54.840 0.123 0.000 0.752 97 L CB -0.959 41.190 42.059 0.151 0.000 0.899 97 L HN 0.366 nan 8.230 nan 0.000 0.433 98 G N -0.187 108.702 108.800 0.148 0.000 2.433 98 G HA2 -0.263 3.697 3.960 0.001 0.000 0.216 98 G HA3 -0.263 3.697 3.960 0.001 0.000 0.216 98 G C 1.323 176.344 174.900 0.202 0.000 1.186 98 G CA 0.898 46.114 45.100 0.194 0.000 0.779 98 G HN 0.425 nan 8.290 nan 0.000 0.543 99 N N 0.041 118.848 118.700 0.179 0.000 2.104 99 N HA -0.062 4.679 4.740 0.001 0.000 0.190 99 N C 2.248 177.791 175.510 0.054 0.000 1.024 99 N CA 0.686 53.822 53.050 0.143 0.000 0.853 99 N CB -0.154 38.445 38.487 0.187 0.000 1.008 99 N HN 0.232 nan 8.380 nan 0.000 0.424 100 L N -0.159 121.045 121.223 -0.032 0.000 2.093 100 L HA -0.190 4.151 4.340 0.001 0.000 0.208 100 L C 2.326 179.125 176.870 -0.118 0.000 1.085 100 L CA 1.008 55.713 54.840 -0.225 0.000 0.755 100 L CB -0.395 41.252 42.059 -0.687 0.000 0.904 100 L HN 0.266 nan 8.230 nan 0.000 0.435 101 Y N -0.313 119.955 120.300 -0.053 0.000 2.224 101 Y HA -0.250 4.300 4.550 0.000 0.000 0.289 101 Y C 2.318 178.253 175.900 0.058 0.000 1.146 101 Y CA 1.583 59.733 58.100 0.084 0.000 1.182 101 Y CB -0.036 38.495 38.460 0.118 0.000 0.983 101 Y HN -0.133 nan 8.280 nan 0.000 0.524 102 V N 0.337 120.268 119.914 0.028 0.000 2.307 102 V HA -0.318 3.803 4.120 0.001 0.000 0.245 102 V C 2.644 178.669 176.094 -0.115 0.000 1.045 102 V CA 1.820 64.079 62.300 -0.069 0.000 1.024 102 V CB -1.435 30.406 31.823 0.031 0.000 0.651 102 V HN 0.571 nan 8.190 nan 0.000 0.449 103 A N 0.436 123.218 122.820 -0.064 0.000 1.930 103 A HA -0.189 4.131 4.320 0.001 0.000 0.217 103 A C 2.414 179.957 177.584 -0.069 0.000 1.175 103 A CA 2.515 54.520 52.037 -0.053 0.000 0.627 103 A CB -0.652 18.327 19.000 -0.035 0.000 0.815 103 A HN 0.642 nan 8.150 nan 0.000 0.443 104 T N -5.666 108.841 114.554 -0.078 0.000 3.034 104 T HA 0.408 4.759 4.350 0.001 0.000 0.248 104 T C 1.540 176.189 174.700 -0.084 0.000 1.040 104 T CA 1.157 63.239 62.100 -0.029 0.000 1.107 104 T CB 0.040 68.968 68.868 0.100 0.000 0.932 104 T HN 1.695 nan 8.240 nan 0.000 0.474 105 G N 1.900 110.550 108.800 -0.250 0.000 2.148 105 G HA2 -0.247 3.713 3.960 0.001 0.000 0.254 105 G HA3 -0.247 3.713 3.960 0.001 0.000 0.254 105 G C -0.070 174.763 174.900 -0.111 0.000 0.981 105 G CA 0.160 45.037 45.100 -0.371 0.000 0.670 105 G HN 0.658 nan 8.290 nan 0.000 0.528 106 K N 0.573 121.025 120.400 0.085 0.000 2.316 106 K HA 0.321 4.641 4.320 0.001 0.000 0.289 106 K C -1.499 175.266 176.600 0.274 0.000 1.070 106 K CA -1.680 54.700 56.287 0.155 0.000 0.928 106 K CB 1.547 34.120 32.500 0.121 0.000 1.039 106 K HN -0.040 nan 8.250 nan 0.000 0.480 107 P HA -0.189 nan 4.420 nan 0.000 0.221 107 P C 1.299 178.623 177.300 0.040 0.000 1.145 107 P CA 0.507 63.714 63.100 0.178 0.000 0.795 107 P CB 0.241 31.997 31.700 0.093 0.000 0.775 108 V N -1.480 118.379 119.914 -0.092 0.000 2.469 108 V HA -0.269 3.852 4.120 0.001 0.000 0.251 108 V C 1.718 177.668 176.094 -0.240 0.000 1.064 108 V CA 1.880 64.043 62.300 -0.229 0.000 1.066 108 V CB -1.103 30.481 31.823 -0.398 0.000 0.667 108 V HN 0.043 nan 8.190 nan 0.000 0.461 109 Y N 0.658 120.981 120.300 0.039 0.000 2.314 109 Y HA 0.128 4.678 4.550 0.000 0.000 0.293 109 Y C 2.540 178.444 175.900 0.007 0.000 1.129 109 Y CA 1.027 59.145 58.100 0.030 0.000 1.201 109 Y CB -1.106 37.417 38.460 0.105 0.000 0.999 109 Y HN 0.314 nan 8.280 nan 0.000 0.541 110 A N -0.502 122.378 122.820 0.099 0.000 1.902 110 A HA -0.192 4.129 4.320 0.001 0.000 0.217 110 A C 2.322 179.885 177.584 -0.035 0.000 1.181 110 A CA 2.335 54.323 52.037 -0.081 0.000 0.623 110 A CB -1.198 17.650 19.000 -0.253 0.000 0.818 110 A HN 0.379 nan 8.150 nan 0.000 0.443 111 T N -0.983 113.554 114.554 -0.027 0.000 2.821 111 T HA -0.144 4.207 4.350 0.001 0.000 0.267 111 T C 1.886 176.579 174.700 -0.012 0.000 1.046 111 T CA 1.450 63.535 62.100 -0.025 0.000 1.139 111 T CB -0.590 68.256 68.868 -0.036 0.000 0.871 111 T HN 0.587 nan 8.240 nan 0.000 0.454 112 c N 0.939 119.534 118.600 -0.008 0.000 2.413 112 c HA -0.011 4.560 4.570 0.001 0.000 0.276 112 c C 2.579 176.687 174.090 0.029 0.000 1.248 112 c CA 0.297 56.634 56.329 0.013 0.000 1.742 112 c CB -1.300 41.225 42.510 0.025 0.000 2.017 112 c HN 0.485 nan 8.230 nan 0.000 0.481 113 L N 0.483 121.725 121.223 0.032 0.000 1.994 113 L HA -0.076 4.264 4.340 0.001 0.000 0.208 113 L C 2.361 179.237 176.870 0.010 0.000 1.071 113 L CA 1.793 56.639 54.840 0.011 0.000 0.745 113 L CB -0.708 41.356 42.059 0.009 0.000 0.892 113 L HN 0.288 nan 8.230 nan 0.000 0.431 114 L N -0.471 120.759 121.223 0.011 0.000 2.079 114 L HA -0.271 4.069 4.340 0.001 0.000 0.210 114 L C 2.208 179.096 176.870 0.029 0.000 1.081 114 L CA 1.928 56.782 54.840 0.023 0.000 0.752 114 L CB -0.690 41.374 42.059 0.008 0.000 0.896 114 L HN 0.464 nan 8.230 nan 0.000 0.433 115 N N -0.458 118.256 118.700 0.024 0.000 2.142 115 N HA -0.223 4.517 4.740 0.001 0.000 0.186 115 N C 1.926 177.471 175.510 0.057 0.000 1.023 115 N CA 1.203 54.273 53.050 0.032 0.000 0.852 115 N CB -0.099 38.404 38.487 0.027 0.000 0.998 115 N HN 0.286 nan 8.380 nan 0.000 0.424 116 M N 0.811 120.446 119.600 0.057 0.000 2.117 116 M HA -0.118 4.362 4.480 0.001 0.000 0.262 116 M C 1.665 178.036 176.300 0.119 0.000 1.065 116 M CA 1.449 56.804 55.300 0.092 0.000 1.114 116 M CB 0.040 32.656 32.600 0.027 0.000 1.361 116 M HN 0.149 nan 8.290 nan 0.000 0.408 117 L N -0.221 121.044 121.223 0.070 0.000 2.093 117 L HA -0.208 4.132 4.340 0.001 0.000 0.208 117 L C 2.146 179.021 176.870 0.008 0.000 1.085 117 L CA 1.178 56.082 54.840 0.106 0.000 0.755 117 L CB -0.965 41.200 42.059 0.175 0.000 0.904 117 L HN 0.341 nan 8.230 nan 0.000 0.435 118 D N 0.557 120.967 120.400 0.018 0.000 2.123 118 D HA -0.233 4.407 4.640 0.001 0.000 0.196 118 D C 2.149 178.409 176.300 -0.065 0.000 0.992 118 D CA 1.314 55.294 54.000 -0.034 0.000 0.833 118 D CB 0.128 40.928 40.800 -0.001 0.000 0.954 118 D HN 0.087 nan 8.370 nan 0.000 0.455 119 K N -0.934 119.485 120.400 0.032 0.000 2.009 119 K HA -0.175 4.146 4.320 0.001 0.000 0.210 119 K C 2.199 178.799 176.600 -0.000 0.000 1.049 119 K CA 1.432 57.753 56.287 0.056 0.000 0.929 119 K CB -0.242 32.368 32.500 0.183 0.000 0.714 119 K HN 0.175 nan 8.250 nan 0.000 0.440 120 W N 0.384 121.517 121.300 -0.278 0.000 2.355 120 W HA -0.063 4.597 4.660 0.000 0.000 0.309 120 W C 2.397 178.391 176.519 -0.874 0.000 1.206 120 W CA 1.308 58.393 57.345 -0.434 0.000 1.284 120 W CB -0.875 28.389 29.460 -0.326 0.000 1.145 120 W HN 0.218 nan 8.180 nan 0.000 0.502 121 A N 0.226 122.387 122.820 -1.098 0.000 1.908 121 A HA -0.234 4.086 4.320 0.001 0.000 0.218 121 A C 1.958 179.186 177.584 -0.594 0.000 1.181 121 A CA 2.018 53.184 52.037 -1.452 0.000 0.627 121 A CB -0.705 17.811 19.000 -0.808 0.000 0.818 121 A HN 0.315 nan 8.150 nan 0.000 0.445 122 K N -0.597 119.603 120.400 -0.334 0.000 2.211 122 K HA 0.038 4.359 4.320 0.001 0.000 0.203 122 K C 1.809 178.312 176.600 -0.162 0.000 1.050 122 K CA 0.865 57.044 56.287 -0.180 0.000 0.945 122 K CB -0.188 32.242 32.500 -0.117 0.000 0.732 122 K HN 0.439 nan 8.250 nan 0.000 0.451 123 A N 1.005 123.701 122.820 -0.207 0.000 2.238 123 A HA -0.037 4.284 4.320 0.001 0.000 0.208 123 A C -0.285 177.235 177.584 -0.106 0.000 1.177 123 A CA 0.378 52.316 52.037 -0.165 0.000 0.804 123 A CB 0.017 18.879 19.000 -0.231 0.000 0.823 123 A HN 0.311 nan 8.150 nan 0.000 0.482 124 D N -1.415 118.927 120.400 -0.095 0.000 2.772 124 D HA -0.164 4.476 4.640 0.001 0.000 0.233 124 D C 0.479 176.899 176.300 0.200 0.000 1.143 124 D CA 1.068 55.118 54.000 0.083 0.000 0.700 124 D CB -1.721 39.118 40.800 0.065 0.000 1.076 124 D HN 0.749 nan 8.370 nan 0.000 0.430 125 A N -0.500 122.434 122.820 0.190 0.000 2.429 125 A HA 0.428 4.748 4.320 0.001 0.000 0.242 125 A C 1.588 179.515 177.584 0.572 0.000 1.088 125 A CA 0.498 52.704 52.037 0.282 0.000 0.784 125 A CB 0.247 19.331 19.000 0.140 0.000 1.038 125 A HN 0.711 nan 8.150 nan 0.000 0.501 126 L N -1.096 120.388 121.223 0.434 0.000 3.843 126 L HA -0.236 4.104 4.340 0.001 0.000 0.411 126 L C 0.596 177.750 176.870 0.474 0.000 1.205 126 L CA 0.360 55.434 54.840 0.389 0.000 0.945 126 L CB -1.885 40.370 42.059 0.326 0.000 1.929 126 L HN 0.726 nan 8.230 nan 0.000 0.934 127 L N -1.667 119.835 121.223 0.466 0.000 2.902 127 L HA 0.279 4.620 4.340 0.001 0.000 0.254 127 L C 0.676 177.624 176.870 0.130 0.000 1.115 127 L CA 0.152 55.196 54.840 0.340 0.000 0.947 127 L CB 0.428 42.588 42.059 0.169 0.000 1.369 127 L HN 0.257 nan 8.230 nan 0.000 0.538 128 N N 0.874 119.692 118.700 0.197 0.000 2.564 128 N HA 0.444 5.184 4.740 0.001 0.000 0.248 128 N C -1.484 174.119 175.510 0.155 0.000 0.986 128 N CA -0.102 52.973 53.050 0.042 0.000 0.921 128 N CB 1.390 39.898 38.487 0.035 0.000 1.136 128 N HN 0.084 nan 8.380 nan 0.000 0.509 129 Y N -1.845 118.508 120.300 0.090 0.000 2.677 129 Y HA 0.385 4.935 4.550 0.000 0.000 0.334 129 Y C -1.138 174.737 175.900 -0.041 0.000 1.196 129 Y CA -1.511 56.606 58.100 0.028 0.000 1.059 129 Y CB 0.738 39.220 38.460 0.037 0.000 1.315 129 Y HN 0.087 nan 8.280 nan 0.000 0.455 130 D N 3.183 123.650 120.400 0.112 0.000 2.295 130 D HA 0.317 4.958 4.640 0.001 0.000 0.248 130 D C -1.735 174.513 176.300 -0.086 0.000 1.154 130 D CA -2.732 51.230 54.000 -0.064 0.000 0.857 130 D CB 1.607 42.371 40.800 -0.060 0.000 1.117 130 D HN 0.350 nan 8.370 nan 0.000 0.468 131 P HA -0.122 nan 4.420 nan 0.000 0.225 131 P C 0.266 177.141 177.300 -0.707 0.000 1.148 131 P CA 0.969 63.554 63.100 -0.859 0.000 0.779 131 P CB 0.228 30.817 31.700 -1.853 0.000 0.780 132 K N -0.030 120.117 120.400 -0.421 0.000 2.387 132 K HA 0.123 4.444 4.320 0.001 0.000 0.198 132 K C 1.141 177.678 176.600 -0.105 0.000 1.022 132 K CA -0.060 56.055 56.287 -0.287 0.000 1.128 132 K CB 0.213 32.579 32.500 -0.223 0.000 0.853 132 K HN 0.220 nan 8.250 nan 0.000 0.523 133 S N -0.342 115.323 115.700 -0.058 0.000 2.738 133 S HA 0.061 4.531 4.470 0.001 0.000 0.284 133 S C 1.123 175.779 174.600 0.093 0.000 1.146 133 S CA -0.693 57.523 58.200 0.027 0.000 0.997 133 S CB 1.651 64.867 63.200 0.026 0.000 1.081 133 S HN 0.075 nan 8.310 nan 0.000 0.553 134 Q N 0.819 120.687 119.800 0.113 0.000 2.291 134 Q HA -0.022 4.318 4.340 0.001 0.000 0.206 134 Q C 1.808 177.827 176.000 0.033 0.000 0.976 134 Q CA 1.827 57.727 55.803 0.162 0.000 0.875 134 Q CB -0.844 27.967 28.738 0.121 0.000 0.927 134 Q HN 0.712 nan 8.270 nan 0.000 0.450 135 S N -0.343 115.325 115.700 -0.054 0.000 2.402 135 S HA -0.166 4.304 4.470 0.001 0.000 0.233 135 S C 0.984 175.334 174.600 -0.417 0.000 1.030 135 S CA 1.088 59.147 58.200 -0.234 0.000 1.003 135 S CB -0.542 62.555 63.200 -0.172 0.000 0.813 135 S HN 0.677 nan 8.310 nan 0.000 0.477 136 W N 1.498 122.485 121.300 -0.523 0.000 2.358 136 W HA -0.144 4.516 4.660 0.000 0.000 0.303 136 W C 1.593 177.714 176.519 -0.663 0.000 1.208 136 W CA 0.953 57.918 57.345 -0.632 0.000 1.274 136 W CB -0.822 28.309 29.460 -0.548 0.000 1.138 136 W HN 0.352 nan 8.180 nan 0.000 0.515 137 Y N 0.036 120.026 120.300 -0.516 0.000 2.263 137 Y HA -0.217 4.333 4.550 0.001 0.000 0.292 137 Y C 2.623 177.805 175.900 -1.197 0.000 1.130 137 Y CA 1.978 59.459 58.100 -1.032 0.000 1.179 137 Y CB -1.356 36.508 38.460 -0.993 0.000 0.998 137 Y HN -0.010 nan 8.280 nan 0.000 0.532 138 Q N 0.470 119.960 119.800 -0.516 0.000 2.084 138 Q HA -0.136 4.204 4.340 0.001 0.000 0.202 138 Q C 2.180 178.024 176.000 -0.260 0.000 0.978 138 Q CA 1.843 57.487 55.803 -0.265 0.000 0.844 138 Q CB -0.639 27.907 28.738 -0.319 0.000 0.898 138 Q HN 0.323 nan 8.270 nan 0.000 0.426 139 V N 1.720 121.401 119.914 -0.389 0.000 2.287 139 V HA -0.306 3.814 4.120 0.001 0.000 0.248 139 V C 2.352 178.314 176.094 -0.220 0.000 1.053 139 V CA 2.352 64.487 62.300 -0.274 0.000 1.027 139 V CB -0.991 30.606 31.823 -0.375 0.000 0.646 139 V HN 0.699 nan 8.190 nan 0.000 0.447 140 E N -0.893 119.065 120.200 -0.403 0.000 2.110 140 E HA -0.262 4.088 4.350 0.001 0.000 0.193 140 E C 2.092 178.638 176.600 -0.089 0.000 0.988 140 E CA 1.773 57.980 56.400 -0.321 0.000 0.804 140 E CB -0.343 29.043 29.700 -0.523 0.000 0.745 140 E HN 0.669 nan 8.360 nan 0.000 0.458 141 W N 1.370 122.622 121.300 -0.080 0.000 2.409 141 W HA 0.107 4.767 4.660 0.000 0.000 0.299 141 W C 2.551 179.108 176.519 0.064 0.000 1.203 141 W CA 0.840 58.164 57.345 -0.035 0.000 1.298 141 W CB -0.826 28.563 29.460 -0.119 0.000 1.127 141 W HN 0.133 nan 8.180 nan 0.000 0.528 142 S N 0.220 116.108 115.700 0.313 0.000 2.395 142 S HA 0.025 4.495 4.470 0.001 0.000 0.225 142 S C 2.066 176.859 174.600 0.322 0.000 1.027 142 S CA 1.110 59.535 58.200 0.374 0.000 0.965 142 S CB -0.441 62.981 63.200 0.370 0.000 0.812 142 S HN 0.156 nan 8.310 nan 0.000 0.482 143 A N 1.831 124.737 122.820 0.144 0.000 1.877 143 A HA 0.094 4.414 4.320 0.001 0.000 0.216 143 A C 2.348 179.933 177.584 0.002 0.000 1.186 143 A CA 1.718 53.767 52.037 0.020 0.000 0.620 143 A CB -1.120 17.817 19.000 -0.104 0.000 0.822 143 A HN 0.502 nan 8.150 nan 0.000 0.443 144 A N -1.107 121.728 122.820 0.024 0.000 1.902 144 A HA -0.069 4.251 4.320 0.001 0.000 0.217 144 A C 2.301 179.898 177.584 0.023 0.000 1.181 144 A CA 2.272 54.265 52.037 -0.073 0.000 0.623 144 A CB -1.281 17.765 19.000 0.076 0.000 0.818 144 A HN 0.431 nan 8.150 nan 0.000 0.443 145 T N 0.344 115.020 114.554 0.204 0.000 2.684 145 T HA -0.055 4.296 4.350 0.001 0.000 0.267 145 T C 2.181 176.958 174.700 0.129 0.000 1.036 145 T CA 1.684 63.921 62.100 0.229 0.000 1.148 145 T CB -0.418 68.561 68.868 0.185 0.000 0.863 145 T HN 0.592 nan 8.240 nan 0.000 0.436 146 A N 1.022 123.894 122.820 0.087 0.000 1.969 146 A HA 0.301 4.622 4.320 0.001 0.000 0.218 146 A C 2.542 180.150 177.584 0.039 0.000 1.169 146 A CA 1.564 53.615 52.037 0.024 0.000 0.635 146 A CB -0.792 18.284 19.000 0.127 0.000 0.810 146 A HN 0.499 nan 8.150 nan 0.000 0.445 147 A N -1.128 121.673 122.820 -0.030 0.000 1.930 147 A HA 0.157 4.478 4.320 0.001 0.000 0.215 147 A C 1.826 179.366 177.584 -0.073 0.000 1.176 147 A CA 1.091 53.069 52.037 -0.099 0.000 0.632 147 A CB -0.645 18.222 19.000 -0.222 0.000 0.819 147 A HN 0.391 nan 8.150 nan 0.000 0.445 148 F N 0.581 120.538 119.950 0.013 0.000 2.095 148 F HA -0.169 4.358 4.527 0.000 0.000 0.298 148 F C 2.796 178.727 175.800 0.217 0.000 1.104 148 F CA 0.946 58.957 58.000 0.019 0.000 1.232 148 F CB -0.838 38.022 39.000 -0.232 0.000 0.987 148 F HN 0.265 nan 8.300 nan 0.000 0.475 149 A N -0.134 122.874 122.820 0.313 0.000 1.858 149 A HA -0.165 4.155 4.320 0.001 0.000 0.216 149 A C 2.139 179.825 177.584 0.171 0.000 1.190 149 A CA 1.604 53.783 52.037 0.238 0.000 0.617 149 A CB -1.248 17.831 19.000 0.132 0.000 0.827 149 A HN 0.323 nan 8.150 nan 0.000 0.443 150 L N 1.071 122.360 121.223 0.110 0.000 2.079 150 L HA -0.165 4.175 4.340 0.001 0.000 0.210 150 L C 2.710 179.625 176.870 0.076 0.000 1.081 150 L CA 2.758 57.636 54.840 0.063 0.000 0.752 150 L CB -0.723 41.371 42.059 0.058 0.000 0.896 150 L HN 0.543 nan 8.230 nan 0.000 0.433 151 S N -1.929 113.852 115.700 0.135 0.000 2.419 151 S HA -0.208 4.262 4.470 0.001 0.000 0.235 151 S C 1.930 176.618 174.600 0.147 0.000 1.019 151 S CA 1.479 59.767 58.200 0.147 0.000 0.982 151 S CB -1.378 61.959 63.200 0.228 0.000 0.789 151 S HN 0.702 nan 8.310 nan 0.000 0.490 152 T N -0.064 114.594 114.554 0.173 0.000 3.055 152 T HA 0.155 4.506 4.350 0.001 0.000 0.265 152 T C 1.353 176.144 174.700 0.153 0.000 1.111 152 T CA 0.751 62.954 62.100 0.171 0.000 1.118 152 T CB -0.596 68.413 68.868 0.234 0.000 0.909 152 T HN 0.662 nan 8.240 nan 0.000 0.501 153 M N -0.761 118.826 119.600 -0.022 0.000 2.496 153 M HA 0.504 4.984 4.480 0.001 0.000 0.330 153 M C 1.247 177.496 176.300 -0.085 0.000 1.133 153 M CA -0.401 54.769 55.300 -0.217 0.000 0.964 153 M CB 0.254 32.490 32.600 -0.606 0.000 1.401 153 M HN -0.084 nan 8.290 nan 0.000 0.520 154 M N 1.096 120.694 119.600 -0.003 0.000 2.279 154 M HA 0.004 4.484 4.480 0.001 0.000 0.264 154 M C 1.961 178.270 176.300 0.015 0.000 1.062 154 M CA 1.344 56.648 55.300 0.007 0.000 1.099 154 M CB -0.796 31.817 32.600 0.021 0.000 1.394 154 M HN 0.553 nan 8.290 nan 0.000 0.426 155 A N -0.695 122.148 122.820 0.038 0.000 2.238 155 A HA 0.054 4.374 4.320 0.001 0.000 0.210 155 A C 0.747 178.370 177.584 0.064 0.000 1.179 155 A CA -0.069 51.999 52.037 0.051 0.000 0.827 155 A CB -0.292 18.748 19.000 0.066 0.000 0.856 155 A HN 0.317 nan 8.150 nan 0.000 0.488 156 E N 1.810 122.044 120.200 0.058 0.000 2.292 156 E HA 0.127 4.477 4.350 0.001 0.000 0.265 156 E C -1.416 175.208 176.600 0.040 0.000 1.093 156 E CA -2.022 54.422 56.400 0.074 0.000 0.922 156 E CB 0.735 30.438 29.700 0.006 0.000 1.001 156 E HN 0.254 nan 8.360 nan 0.000 0.444 157 P HA -0.026 nan 4.420 nan 0.000 0.225 157 P C -0.383 176.931 177.300 0.024 0.000 1.156 157 P CA 0.464 63.582 63.100 0.031 0.000 0.787 157 P CB 0.389 32.108 31.700 0.032 0.000 0.802 158 N N 0.725 119.444 118.700 0.032 0.000 3.324 158 N HA 0.195 4.935 4.740 0.001 0.000 0.302 158 N C -0.208 175.308 175.510 0.010 0.000 1.360 158 N CA -0.160 52.903 53.050 0.022 0.000 1.190 158 N CB 0.011 38.516 38.487 0.030 0.000 1.462 158 N HN 0.082 nan 8.380 nan 0.000 0.532 159 V N -3.159 116.756 119.914 0.002 0.000 3.160 159 V HA 0.518 4.638 4.120 0.001 0.000 0.310 159 V C -0.248 175.844 176.094 -0.003 0.000 1.181 159 V CA -1.257 61.038 62.300 -0.008 0.000 1.047 159 V CB 2.020 33.830 31.823 -0.022 0.000 1.068 159 V HN -0.023 nan 8.190 nan 0.000 0.441 160 D N 2.000 122.398 120.400 -0.004 0.000 2.346 160 D HA 0.129 4.770 4.640 0.001 0.000 0.267 160 D C 1.528 177.831 176.300 0.004 0.000 1.320 160 D CA 0.854 54.855 54.000 0.001 0.000 0.951 160 D CB 1.367 42.167 40.800 0.001 0.000 1.079 160 D HN 0.965 nan 8.370 nan 0.000 0.509 161 T N 1.292 115.849 114.554 0.006 0.000 2.915 161 T HA -0.055 4.296 4.350 0.001 0.000 0.269 161 T C 1.800 176.508 174.700 0.014 0.000 1.071 161 T CA 0.805 62.910 62.100 0.009 0.000 1.132 161 T CB -0.012 68.862 68.868 0.010 0.000 0.878 161 T HN 0.294 nan 8.240 nan 0.000 0.479 162 A N 1.486 124.314 122.820 0.013 0.000 1.873 162 A HA -0.071 4.249 4.320 0.001 0.000 0.215 162 A C 2.462 180.059 177.584 0.021 0.000 1.186 162 A CA 1.633 53.680 52.037 0.016 0.000 0.616 162 A CB -0.974 18.034 19.000 0.012 0.000 0.823 162 A HN 0.596 nan 8.150 nan 0.000 0.442 163 Q N -0.432 119.379 119.800 0.018 0.000 2.061 163 Q HA -0.254 4.086 4.340 0.001 0.000 0.204 163 Q C 2.322 178.344 176.000 0.037 0.000 0.984 163 Q CA 2.041 57.858 55.803 0.023 0.000 0.846 163 Q CB -0.183 28.564 28.738 0.015 0.000 0.902 163 Q HN 0.663 nan 8.270 nan 0.000 0.421 164 R N 0.268 120.787 120.500 0.031 0.000 2.091 164 R HA -0.202 4.138 4.340 0.001 0.000 0.238 164 R C 2.127 178.460 176.300 0.056 0.000 1.136 164 R CA 1.836 57.960 56.100 0.039 0.000 0.959 164 R CB -0.187 30.125 30.300 0.020 0.000 0.856 164 R HN 0.384 nan 8.270 nan 0.000 0.437 165 E N 0.077 120.305 120.200 0.046 0.000 2.077 165 E HA -0.248 4.102 4.350 0.001 0.000 0.193 165 E C 2.122 178.765 176.600 0.072 0.000 0.989 165 E CA 1.113 57.543 56.400 0.050 0.000 0.800 165 E CB 0.031 29.753 29.700 0.036 0.000 0.746 165 E HN 0.259 nan 8.360 nan 0.000 0.452 166 R N -0.130 120.413 120.500 0.071 0.000 2.082 166 R HA -0.154 4.187 4.340 0.001 0.000 0.234 166 R C 2.368 178.761 176.300 0.154 0.000 1.136 166 R CA 1.738 57.891 56.100 0.087 0.000 0.935 166 R CB -0.336 29.996 30.300 0.053 0.000 0.842 166 R HN 0.085 nan 8.270 nan 0.000 0.430 167 V N -0.135 119.877 119.914 0.163 0.000 2.343 167 V HA -0.221 3.899 4.120 0.001 0.000 0.247 167 V C 2.255 178.540 176.094 0.318 0.000 1.051 167 V CA 1.648 64.120 62.300 0.287 0.000 1.036 167 V CB -0.197 31.758 31.823 0.220 0.000 0.654 167 V HN 0.217 nan 8.190 nan 0.000 0.451 168 V N -0.248 119.773 119.914 0.178 0.000 2.332 168 V HA -0.296 3.824 4.120 0.001 0.000 0.248 168 V C 2.420 178.581 176.094 0.113 0.000 1.055 168 V CA 2.083 64.454 62.300 0.118 0.000 1.038 168 V CB -0.680 31.185 31.823 0.069 0.000 0.651 168 V HN 0.548 nan 8.190 nan 0.000 0.450 169 K N -1.408 119.073 120.400 0.135 0.000 2.148 169 K HA -0.222 4.098 4.320 0.001 0.000 0.204 169 K C 1.944 178.645 176.600 0.169 0.000 1.050 169 K CA 1.753 58.111 56.287 0.118 0.000 0.942 169 K CB -0.272 32.293 32.500 0.108 0.000 0.724 169 K HN 0.660 nan 8.250 nan 0.000 0.446 170 W N 1.868 123.195 121.300 0.045 0.000 2.381 170 W HA -0.117 4.543 4.660 0.000 0.000 0.301 170 W C 1.375 177.935 176.519 0.069 0.000 1.205 170 W CA 1.035 58.416 57.345 0.060 0.000 1.285 170 W CB -0.366 29.144 29.460 0.083 0.000 1.133 170 W HN -0.110 nan 8.180 nan 0.000 0.521 171 L N 0.891 121.986 121.223 -0.213 0.000 2.083 171 L HA -0.262 4.078 4.340 0.001 0.000 0.209 171 L C 2.374 179.085 176.870 -0.266 0.000 1.083 171 L CA 2.015 56.585 54.840 -0.450 0.000 0.752 171 L CB -1.173 40.758 42.059 -0.213 0.000 0.899 171 L HN 0.165 nan 8.230 nan 0.000 0.433 172 N N 0.209 118.836 118.700 -0.121 0.000 2.069 172 N HA -0.210 4.530 4.740 0.001 0.000 0.191 172 N C 1.991 177.447 175.510 -0.090 0.000 1.031 172 N CA 1.360 54.362 53.050 -0.081 0.000 0.852 172 N CB 0.036 38.507 38.487 -0.027 0.000 1.018 172 N HN 0.103 nan 8.380 nan 0.000 0.423 173 R N -0.356 120.099 120.500 -0.076 0.000 2.081 173 R HA -0.061 4.279 4.340 0.001 0.000 0.235 173 R C 2.082 178.340 176.300 -0.069 0.000 1.131 173 R CA 1.255 57.325 56.100 -0.051 0.000 0.960 173 R CB -0.377 29.928 30.300 0.009 0.000 0.856 173 R HN 0.137 nan 8.270 nan 0.000 0.436 174 V N 0.822 120.623 119.914 -0.188 0.000 2.295 174 V HA -0.264 3.857 4.120 0.001 0.000 0.246 174 V C 2.405 178.456 176.094 -0.071 0.000 1.049 174 V CA 2.083 64.293 62.300 -0.149 0.000 1.024 174 V CB -0.693 30.883 31.823 -0.412 0.000 0.648 174 V HN 0.425 nan 8.190 nan 0.000 0.447 175 A N -0.364 122.372 122.820 -0.139 0.000 1.930 175 A HA -0.168 4.153 4.320 0.001 0.000 0.217 175 A C 2.378 179.873 177.584 -0.149 0.000 1.175 175 A CA 1.461 53.418 52.037 -0.133 0.000 0.627 175 A CB -0.443 18.476 19.000 -0.136 0.000 0.815 175 A HN 0.492 nan 8.150 nan 0.000 0.443 176 R N -1.673 118.753 120.500 -0.123 0.000 2.075 176 R HA -0.144 4.197 4.340 0.001 0.000 0.232 176 R C 2.253 178.460 176.300 -0.154 0.000 1.126 176 R CA 1.594 57.599 56.100 -0.159 0.000 0.963 176 R CB -0.478 29.758 30.300 -0.107 0.000 0.858 176 R HN 0.752 nan 8.270 nan 0.000 0.435 177 H N 0.750 119.723 119.070 -0.163 0.000 2.326 177 H HA -0.068 4.489 4.556 0.000 0.000 0.301 177 H C 2.179 177.445 175.328 -0.105 0.000 1.081 177 H CA 1.534 57.485 56.048 -0.163 0.000 1.334 177 H CB 0.044 29.785 29.762 -0.034 0.000 1.385 177 H HN 0.027 nan 8.280 nan 0.000 0.504 178 Q N -0.034 119.779 119.800 0.022 0.000 2.050 178 Q HA -0.112 4.229 4.340 0.001 0.000 0.202 178 Q C 1.989 178.030 176.000 0.067 0.000 0.980 178 Q CA 2.164 58.061 55.803 0.157 0.000 0.840 178 Q CB -0.367 28.380 28.738 0.015 0.000 0.898 178 Q HN 0.700 nan 8.270 nan 0.000 0.424 179 T N -2.001 112.411 114.554 -0.235 0.000 3.148 179 T HA 0.008 4.358 4.350 0.001 0.000 0.253 179 T C 1.742 176.158 174.700 -0.472 0.000 1.134 179 T CA 0.887 62.710 62.100 -0.461 0.000 1.051 179 T CB -0.144 68.066 68.868 -1.096 0.000 0.959 179 T HN 0.250 nan 8.240 nan 0.000 0.525 180 S N 0.434 115.852 115.700 -0.469 0.000 2.461 180 S HA 0.195 4.665 4.470 0.001 0.000 0.228 180 S C 0.262 174.577 174.600 -0.474 0.000 1.005 180 S CA -0.639 57.250 58.200 -0.519 0.000 0.942 180 S CB -0.869 61.969 63.200 -0.603 0.000 0.776 180 S HN 0.510 nan 8.310 nan 0.000 0.514 181 F N 3.198 123.111 119.950 -0.062 0.000 2.438 181 F HA 0.372 4.900 4.527 0.001 0.000 0.356 181 F C -0.923 174.904 175.800 0.045 0.000 1.099 181 F CA -2.282 55.647 58.000 -0.118 0.000 1.185 181 F CB 0.579 39.330 39.000 -0.415 0.000 1.115 181 F HN 0.024 nan 8.300 nan 0.000 0.526 182 P HA 0.049 nan 4.420 nan 0.000 0.221 182 P C 0.645 178.065 177.300 0.201 0.000 1.150 182 P CA 1.214 64.414 63.100 0.166 0.000 0.800 182 P CB 0.227 31.977 31.700 0.084 0.000 0.787 183 G N -0.746 108.113 108.800 0.098 0.000 2.796 183 G HA2 0.058 4.018 3.960 0.001 0.000 0.571 183 G HA3 0.058 4.018 3.960 0.001 0.000 0.571 183 G C 0.215 175.128 174.900 0.022 0.000 1.370 183 G CA -0.690 44.473 45.100 0.105 0.000 0.856 183 G HN 0.502 nan 8.290 nan 0.000 0.538 184 G N -1.583 107.234 108.800 0.028 0.000 2.582 184 G HA2 0.478 4.438 3.960 0.001 0.000 0.232 184 G HA3 0.478 4.438 3.960 0.001 0.000 0.232 184 G C 0.750 175.657 174.900 0.012 0.000 1.458 184 G CA 0.894 45.998 45.100 0.006 0.000 1.062 184 G HN 0.640 nan 8.290 nan 0.000 0.566 185 D N -0.651 119.756 120.400 0.011 0.000 2.224 185 D HA -0.060 4.580 4.640 0.001 0.000 0.205 185 D C 2.653 178.942 176.300 -0.018 0.000 0.965 185 D CA 1.907 55.918 54.000 0.018 0.000 0.852 185 D CB -0.008 40.814 40.800 0.037 0.000 0.947 185 D HN 0.430 nan 8.370 nan 0.000 0.494 186 T N -1.602 112.926 114.554 -0.044 0.000 2.988 186 T HA -0.058 4.293 4.350 0.001 0.000 0.240 186 T C 2.039 176.618 174.700 -0.202 0.000 1.014 186 T CA 0.970 62.969 62.100 -0.168 0.000 1.155 186 T CB -0.419 68.408 68.868 -0.069 0.000 0.872 186 T HN 0.037 nan 8.240 nan 0.000 0.440 187 S N 1.670 117.347 115.700 -0.038 0.000 2.555 187 S HA -0.080 4.391 4.470 0.001 0.000 0.230 187 S C 2.318 176.944 174.600 0.044 0.000 0.978 187 S CA 0.612 58.834 58.200 0.037 0.000 0.934 187 S CB -1.670 61.680 63.200 0.251 0.000 0.766 187 S HN 0.856 nan 8.310 nan 0.000 0.533 188 C N -0.468 118.837 119.300 0.009 0.000 2.422 188 C HA 0.124 4.584 4.460 0.001 0.000 0.279 188 C C 2.102 177.065 174.990 -0.046 0.000 1.305 188 C CA 0.258 59.296 59.018 0.033 0.000 1.757 188 C CB -1.937 25.819 27.740 0.026 0.000 1.962 188 C HN 0.704 nan 8.230 nan 0.000 0.499 189 C N 0.602 119.788 119.300 -0.190 0.000 4.100 189 C HA 0.254 4.714 4.460 0.001 0.000 0.393 189 C C 1.088 175.851 174.990 -0.378 0.000 1.619 189 C CA -0.164 58.724 59.018 -0.217 0.000 1.976 189 C CB -1.954 25.681 27.740 -0.175 0.000 2.992 189 C HN 0.870 nan 8.230 nan 0.000 0.694 190 N N 2.048 120.421 118.700 -0.545 0.000 2.531 190 N HA 0.085 4.825 4.740 0.001 0.000 0.301 190 N C 1.091 175.966 175.510 -1.058 0.000 1.310 190 N CA -0.035 52.679 53.050 -0.561 0.000 0.949 190 N CB 0.013 38.285 38.487 -0.360 0.000 1.111 190 N HN 0.245 nan 8.380 nan 0.000 0.565 191 N N -0.165 118.095 118.700 -0.734 0.000 2.192 191 N HA -0.276 4.465 4.740 0.001 0.000 0.188 191 N C 1.641 176.958 175.510 -0.320 0.000 1.013 191 N CA 1.545 54.196 53.050 -0.665 0.000 0.863 191 N CB -0.574 37.922 38.487 0.014 0.000 0.990 191 N HN 0.629 nan 8.380 nan 0.000 0.430 192 A N 0.857 123.601 122.820 -0.128 0.000 1.933 192 A HA -0.140 4.180 4.320 0.001 0.000 0.218 192 A C 2.491 180.033 177.584 -0.069 0.000 1.175 192 A CA 1.836 53.916 52.037 0.072 0.000 0.628 192 A CB -1.008 18.082 19.000 0.150 0.000 0.814 192 A HN 0.491 nan 8.150 nan 0.000 0.444 193 S N -1.368 114.177 115.700 -0.259 0.000 2.400 193 S HA -0.168 4.302 4.470 0.001 0.000 0.232 193 S C 1.860 176.413 174.600 -0.078 0.000 1.025 193 S CA 1.754 59.853 58.200 -0.168 0.000 0.993 193 S CB -0.509 62.567 63.200 -0.206 0.000 0.808 193 S HN 0.639 nan 8.310 nan 0.000 0.478 194 Y N -0.750 119.474 120.300 -0.126 0.000 2.365 194 Y HA 0.183 4.734 4.550 0.001 0.000 0.293 194 Y C 1.952 177.728 175.900 -0.206 0.000 1.119 194 Y CA -0.685 57.268 58.100 -0.246 0.000 1.203 194 Y CB -1.359 36.862 38.460 -0.398 0.000 1.026 194 Y HN 0.327 nan 8.280 nan 0.000 0.549 195 W N 0.919 122.207 121.300 -0.020 0.000 2.358 195 W HA -0.105 4.556 4.660 0.001 0.000 0.303 195 W C 2.423 178.919 176.519 -0.038 0.000 1.208 195 W CA 1.337 58.672 57.345 -0.015 0.000 1.274 195 W CB -0.321 29.135 29.460 -0.008 0.000 1.138 195 W HN -0.130 nan 8.180 nan 0.000 0.515 196 R N -0.305 120.283 120.500 0.148 0.000 2.096 196 R HA -0.080 4.260 4.340 0.001 0.000 0.235 196 R C 2.464 178.932 176.300 0.279 0.000 1.127 196 R CA 1.320 57.502 56.100 0.138 0.000 0.968 196 R CB -1.088 29.316 30.300 0.174 0.000 0.861 196 R HN 0.304 nan 8.270 nan 0.000 0.440 197 G N 1.653 110.562 108.800 0.182 0.000 2.402 197 G HA2 -0.317 3.644 3.960 0.001 0.000 0.216 197 G HA3 -0.317 3.644 3.960 0.001 0.000 0.216 197 G C 1.394 176.332 174.900 0.063 0.000 1.162 197 G CA 0.741 45.894 45.100 0.088 0.000 0.777 197 G HN 0.480 nan 8.290 nan 0.000 0.539 198 Q N 0.126 119.950 119.800 0.040 0.000 2.119 198 Q HA -0.006 4.335 4.340 0.001 0.000 0.201 198 Q C 2.175 178.182 176.000 0.012 0.000 0.972 198 Q CA 1.600 57.427 55.803 0.039 0.000 0.847 198 Q CB -0.438 28.346 28.738 0.077 0.000 0.903 198 Q HN 0.586 nan 8.270 nan 0.000 0.433 199 E N 0.927 121.152 120.200 0.043 0.000 2.038 199 E HA -0.248 4.102 4.350 0.001 0.000 0.195 199 E C 1.987 178.568 176.600 -0.032 0.000 1.000 199 E CA 1.350 57.730 56.400 -0.032 0.000 0.803 199 E CB -0.257 29.432 29.700 -0.018 0.000 0.750 199 E HN 0.504 nan 8.360 nan 0.000 0.448 200 A N 0.340 123.203 122.820 0.071 0.000 1.902 200 A HA -0.165 4.156 4.320 0.001 0.000 0.217 200 A C 2.403 180.056 177.584 0.115 0.000 1.181 200 A CA 2.099 54.202 52.037 0.109 0.000 0.623 200 A CB -0.971 18.225 19.000 0.327 0.000 0.818 200 A HN 0.371 nan 8.150 nan 0.000 0.443 201 T N -0.141 114.477 114.554 0.107 0.000 2.674 201 T HA -0.135 4.215 4.350 0.001 0.000 0.265 201 T C 1.825 176.604 174.700 0.131 0.000 1.039 201 T CA 1.666 63.860 62.100 0.157 0.000 1.150 201 T CB -0.293 68.615 68.868 0.066 0.000 0.864 201 T HN 0.394 nan 8.240 nan 0.000 0.427 202 I N 0.382 120.927 120.570 -0.042 0.000 2.617 202 I HA 0.145 4.315 4.170 0.001 0.000 0.256 202 I C 1.808 177.859 176.117 -0.111 0.000 1.167 202 I CA 0.776 62.002 61.300 -0.123 0.000 1.469 202 I CB -0.221 37.501 38.000 -0.464 0.000 1.098 202 I HN 0.212 nan 8.210 nan 0.000 0.436 203 I N 0.095 120.601 120.570 -0.106 0.000 2.500 203 I HA -0.076 4.094 4.170 0.001 0.000 0.252 203 I C 2.469 178.571 176.117 -0.026 0.000 1.142 203 I CA 1.053 62.304 61.300 -0.081 0.000 1.451 203 I CB -0.890 37.048 38.000 -0.104 0.000 1.093 203 I HN 0.315 nan 8.210 nan 0.000 0.430 204 G N 0.701 109.522 108.800 0.034 0.000 2.446 204 G HA2 -0.213 3.747 3.960 0.001 0.000 0.217 204 G HA3 -0.213 3.747 3.960 0.001 0.000 0.217 204 G C 1.704 176.594 174.900 -0.017 0.000 1.168 204 G CA 1.015 46.164 45.100 0.082 0.000 0.771 204 G HN 0.225 nan 8.290 nan 0.000 0.551 205 V N 2.259 122.132 119.914 -0.068 0.000 2.261 205 V HA -0.208 3.912 4.120 0.001 0.000 0.246 205 V C 2.815 178.848 176.094 -0.103 0.000 1.047 205 V CA 1.962 64.151 62.300 -0.186 0.000 1.015 205 V CB -0.528 31.209 31.823 -0.144 0.000 0.642 205 V HN 0.642 nan 8.190 nan 0.000 0.446 206 I N -0.019 120.519 120.570 -0.053 0.000 2.546 206 I HA -0.074 4.097 4.170 0.001 0.000 0.255 206 I C 2.107 178.211 176.117 -0.023 0.000 1.163 206 I CA 1.763 63.046 61.300 -0.028 0.000 1.457 206 I CB -0.527 37.467 38.000 -0.010 0.000 1.092 206 I HN 0.377 nan 8.210 nan 0.000 0.434 207 S N 0.470 116.155 115.700 -0.025 0.000 2.556 207 S HA 0.145 4.616 4.470 0.001 0.000 0.216 207 S C 1.028 175.618 174.600 -0.018 0.000 0.970 207 S CA -0.029 58.163 58.200 -0.013 0.000 0.912 207 S CB -0.191 63.004 63.200 -0.009 0.000 0.790 207 S HN 0.498 nan 8.310 nan 0.000 0.504 208 K N 1.534 121.910 120.400 -0.040 0.000 3.077 208 K HA -0.195 4.125 4.320 0.001 0.000 0.264 208 K C -1.099 175.490 176.600 -0.019 0.000 1.008 208 K CA 0.916 57.174 56.287 -0.049 0.000 0.740 208 K CB -1.930 30.549 32.500 -0.035 0.000 1.273 208 K HN 0.492 nan 8.250 nan 0.000 0.477 209 D N 0.520 120.919 120.400 -0.001 0.000 2.485 209 D HA 0.120 4.761 4.640 0.001 0.000 0.221 209 D C 0.356 176.713 176.300 0.095 0.000 1.112 209 D CA -0.423 53.599 54.000 0.036 0.000 0.911 209 D CB 0.662 41.480 40.800 0.030 0.000 1.019 209 D HN 0.180 nan 8.370 nan 0.000 0.516 210 D N 2.285 122.745 120.400 0.100 0.000 2.123 210 D HA -0.177 4.463 4.640 0.001 0.000 0.196 210 D C 1.510 177.941 176.300 0.219 0.000 0.992 210 D CA 0.946 55.059 54.000 0.189 0.000 0.833 210 D CB 0.449 41.332 40.800 0.139 0.000 0.954 210 D HN 0.541 nan 8.370 nan 0.000 0.455 211 E N 0.669 120.954 120.200 0.141 0.000 2.058 211 E HA -0.125 4.226 4.350 0.001 0.000 0.194 211 E C 2.447 179.152 176.600 0.175 0.000 0.997 211 E CA 0.186 56.667 56.400 0.134 0.000 0.801 211 E CB -0.423 29.325 29.700 0.079 0.000 0.746 211 E HN 0.335 nan 8.360 nan 0.000 0.450 212 L N 0.044 121.355 121.223 0.148 0.000 2.017 212 L HA -0.184 4.157 4.340 0.001 0.000 0.208 212 L C 2.506 179.532 176.870 0.261 0.000 1.073 212 L CA 1.228 56.161 54.840 0.155 0.000 0.745 212 L CB -0.367 41.740 42.059 0.080 0.000 0.894 212 L HN 0.114 nan 8.230 nan 0.000 0.432 213 F N 0.702 120.704 119.950 0.086 0.000 2.069 213 F HA -0.328 4.199 4.527 0.000 0.000 0.298 213 F C 2.676 178.541 175.800 0.108 0.000 1.113 213 F CA 1.653 59.695 58.000 0.071 0.000 1.214 213 F CB -0.071 38.952 39.000 0.039 0.000 0.978 213 F HN -0.069 nan 8.300 nan 0.000 0.474 214 R N -0.863 119.677 120.500 0.066 0.000 2.091 214 R HA -0.241 4.100 4.340 0.001 0.000 0.238 214 R C 1.976 178.362 176.300 0.144 0.000 1.136 214 R CA 2.044 58.168 56.100 0.041 0.000 0.959 214 R CB -0.982 29.407 30.300 0.149 0.000 0.856 214 R HN 0.603 nan 8.270 nan 0.000 0.437 215 W N 0.775 122.092 121.300 0.028 0.000 2.363 215 W HA -0.077 4.584 4.660 0.000 0.000 0.296 215 W C 2.039 178.514 176.519 -0.073 0.000 1.212 215 W CA 1.660 59.015 57.345 0.017 0.000 1.260 215 W CB -0.446 29.022 29.460 0.014 0.000 1.131 215 W HN 0.100 nan 8.180 nan 0.000 0.530 216 G N 0.697 109.597 108.800 0.166 0.000 2.421 216 G HA2 -0.275 3.685 3.960 0.001 0.000 0.216 216 G HA3 -0.275 3.685 3.960 0.001 0.000 0.216 216 G C 1.466 176.186 174.900 -0.300 0.000 1.171 216 G CA 1.307 46.397 45.100 -0.018 0.000 0.775 216 G HN 0.310 nan 8.290 nan 0.000 0.543 217 L N 0.920 121.896 121.223 -0.411 0.000 2.127 217 L HA -0.005 4.335 4.340 0.001 0.000 0.211 217 L C 3.073 179.577 176.870 -0.610 0.000 1.089 217 L CA 0.924 55.433 54.840 -0.552 0.000 0.757 217 L CB -0.636 41.048 42.059 -0.625 0.000 0.899 217 L HN 0.316 nan 8.230 nan 0.000 0.434 218 G N -0.310 108.024 108.800 -0.777 0.000 2.471 218 G HA2 -0.173 3.787 3.960 0.001 0.000 0.219 218 G HA3 -0.173 3.787 3.960 0.001 0.000 0.219 218 G C 1.666 176.189 174.900 -0.627 0.000 1.125 218 G CA 0.119 44.593 45.100 -1.043 0.000 0.775 218 G HN 0.185 nan 8.290 nan 0.000 0.548 219 R N -0.475 119.681 120.500 -0.573 0.000 2.119 219 R HA 0.033 4.373 4.340 0.001 0.000 0.222 219 R C 1.993 178.110 176.300 -0.305 0.000 1.088 219 R CA 0.426 56.281 56.100 -0.409 0.000 0.984 219 R CB -1.257 28.818 30.300 -0.375 0.000 0.884 219 R HN 0.552 nan 8.270 nan 0.000 0.447 220 Y N 1.372 121.403 120.300 -0.448 0.000 2.145 220 Y HA -0.205 4.346 4.550 0.001 0.000 0.286 220 Y C 2.212 177.899 175.900 -0.355 0.000 1.145 220 Y CA 1.374 59.207 58.100 -0.444 0.000 1.148 220 Y CB -0.077 38.107 38.460 -0.459 0.000 0.981 220 Y HN -0.241 nan 8.280 nan 0.000 0.507 221 V N 0.961 120.771 119.914 -0.173 0.000 2.287 221 V HA -0.387 3.733 4.120 0.001 0.000 0.248 221 V C 2.421 178.461 176.094 -0.089 0.000 1.053 221 V CA 2.384 64.598 62.300 -0.144 0.000 1.027 221 V CB -0.894 30.779 31.823 -0.249 0.000 0.646 221 V HN 0.535 nan 8.190 nan 0.000 0.447 222 Q N -0.044 119.659 119.800 -0.161 0.000 2.061 222 Q HA -0.268 4.072 4.340 0.001 0.000 0.204 222 Q C 2.262 178.212 176.000 -0.083 0.000 0.984 222 Q CA 2.297 58.047 55.803 -0.087 0.000 0.846 222 Q CB -0.309 28.378 28.738 -0.085 0.000 0.902 222 Q HN 0.628 nan 8.270 nan 0.000 0.421 223 A N 0.809 123.464 122.820 -0.275 0.000 1.908 223 A HA -0.208 4.112 4.320 0.001 0.000 0.218 223 A C 2.057 179.522 177.584 -0.199 0.000 1.181 223 A CA 1.796 53.562 52.037 -0.452 0.000 0.627 223 A CB -0.518 17.786 19.000 -1.160 0.000 0.818 223 A HN 0.445 nan 8.150 nan 0.000 0.445 224 M N -0.539 118.932 119.600 -0.216 0.000 2.213 224 M HA -0.091 4.389 4.480 0.001 0.000 0.263 224 M C 2.120 178.393 176.300 -0.044 0.000 1.062 224 M CA 1.356 56.591 55.300 -0.109 0.000 1.105 224 M CB -1.803 30.820 32.600 0.038 0.000 1.385 224 M HN 0.474 nan 8.290 nan 0.000 0.417 225 G N -0.762 108.038 108.800 -0.000 0.000 2.848 225 G HA2 0.123 4.083 3.960 0.001 0.000 0.208 225 G HA3 0.123 4.083 3.960 0.001 0.000 0.208 225 G C 1.221 176.122 174.900 0.001 0.000 1.152 225 G CA 0.027 45.131 45.100 0.007 0.000 0.789 225 G HN 0.421 nan 8.290 nan 0.000 0.531 226 L N 0.602 121.836 121.223 0.019 0.000 3.066 226 L HA 0.478 4.818 4.340 0.001 0.000 0.265 226 L C -0.179 176.711 176.870 0.034 0.000 1.232 226 L CA -0.162 54.712 54.840 0.057 0.000 1.031 226 L CB 0.526 42.691 42.059 0.178 0.000 1.379 226 L HN 0.048 nan 8.230 nan 0.000 0.563 227 I N 0.195 120.715 120.570 -0.084 0.000 2.377 227 I HA 0.228 4.399 4.170 0.001 0.000 0.293 227 I C 0.070 176.052 176.117 -0.225 0.000 0.987 227 I CA -0.522 60.624 61.300 -0.256 0.000 1.185 227 I CB 1.337 39.120 38.000 -0.362 0.000 1.341 227 I HN 0.146 nan 8.210 nan 0.000 0.455 228 N N 3.785 122.322 118.700 -0.273 0.000 2.354 228 N HA -0.023 4.718 4.740 0.001 0.000 0.246 228 N C 0.966 176.366 175.510 -0.182 0.000 1.285 228 N CA -0.105 52.827 53.050 -0.196 0.000 0.925 228 N CB 0.715 39.088 38.487 -0.190 0.000 1.174 228 N HN 0.547 nan 8.380 nan 0.000 0.478 229 E N 0.580 120.715 120.200 -0.108 0.000 2.209 229 E HA -0.202 4.149 4.350 0.001 0.000 0.196 229 E C 0.324 176.871 176.600 -0.088 0.000 0.993 229 E CA 1.531 57.880 56.400 -0.085 0.000 0.819 229 E CB -0.073 29.599 29.700 -0.047 0.000 0.745 229 E HN 0.600 nan 8.360 nan 0.000 0.477 230 D N -2.031 118.306 120.400 -0.106 0.000 2.339 230 D HA 0.133 4.773 4.640 0.001 0.000 0.217 230 D C 1.318 177.515 176.300 -0.172 0.000 1.050 230 D CA 0.682 54.645 54.000 -0.062 0.000 0.856 230 D CB 0.105 40.932 40.800 0.045 0.000 0.922 230 D HN 0.258 nan 8.370 nan 0.000 0.518 231 G N 0.158 108.762 108.800 -0.327 0.000 2.194 231 G HA2 -0.261 3.700 3.960 0.001 0.000 0.236 231 G HA3 -0.261 3.700 3.960 0.001 0.000 0.236 231 G C 0.359 174.807 174.900 -0.754 0.000 0.987 231 G CA 0.212 45.061 45.100 -0.419 0.000 0.635 231 G HN 0.784 nan 8.290 nan 0.000 0.520 232 S N 0.160 115.234 115.700 -1.044 0.000 2.565 232 S HA 0.697 5.167 4.470 0.001 0.000 0.276 232 S C 0.026 174.213 174.600 -0.688 0.000 1.326 232 S CA -0.648 56.874 58.200 -1.130 0.000 1.045 232 S CB 1.061 63.385 63.200 -1.460 0.000 0.918 232 S HN 0.373 nan 8.310 nan 0.000 0.505 233 F N 2.133 121.895 119.950 -0.314 0.000 2.467 233 F HA 0.208 4.735 4.527 0.000 0.000 0.362 233 F C 1.731 177.407 175.800 -0.206 0.000 1.090 233 F CA -0.540 57.349 58.000 -0.185 0.000 1.202 233 F CB 0.674 39.650 39.000 -0.039 0.000 1.113 233 F HN 0.429 nan 8.300 nan 0.000 0.541 234 V N 2.683 122.580 119.914 -0.028 0.000 2.250 234 V HA -0.377 3.743 4.120 0.001 0.000 0.250 234 V C 1.932 177.930 176.094 -0.160 0.000 1.060 234 V CA 2.330 64.536 62.300 -0.158 0.000 1.030 234 V CB -0.887 30.804 31.823 -0.221 0.000 0.643 234 V HN 0.829 nan 8.190 nan 0.000 0.445 235 H N -0.624 118.470 119.070 0.041 0.000 2.495 235 H HA -0.025 4.531 4.556 0.000 0.000 0.287 235 H C 2.205 177.538 175.328 0.008 0.000 1.033 235 H CA 1.081 57.136 56.048 0.011 0.000 1.307 235 H CB 0.177 29.935 29.762 -0.007 0.000 1.401 235 H HN 0.419 nan 8.280 nan 0.000 0.555 236 E N -0.060 120.234 120.200 0.158 0.000 2.371 236 E HA -0.028 4.322 4.350 0.001 0.000 0.194 236 E C 1.346 178.015 176.600 0.115 0.000 1.012 236 E CA 0.286 56.787 56.400 0.167 0.000 0.860 236 E CB 0.157 30.017 29.700 0.266 0.000 0.811 236 E HN 0.486 nan 8.360 nan 0.000 0.502 237 M N 0.806 120.397 119.600 -0.014 0.000 2.659 237 M HA -0.013 4.467 4.480 0.001 0.000 0.243 237 M C 1.375 177.652 176.300 -0.038 0.000 1.111 237 M CA 0.879 56.116 55.300 -0.105 0.000 1.070 237 M CB -0.936 31.384 32.600 -0.467 0.000 1.525 237 M HN -0.015 nan 8.290 nan 0.000 0.517 238 T N -2.761 111.781 114.554 -0.020 0.000 3.244 238 T HA 0.212 4.562 4.350 0.001 0.000 0.254 238 T C 0.926 175.575 174.700 -0.085 0.000 1.024 238 T CA -0.295 61.765 62.100 -0.068 0.000 0.920 238 T CB 0.038 68.901 68.868 -0.009 0.000 1.042 238 T HN 0.108 nan 8.240 nan 0.000 0.572 239 R N 1.044 121.546 120.500 0.005 0.000 2.609 239 R HA 0.253 4.593 4.340 0.001 0.000 0.326 239 R C 0.538 176.963 176.300 0.208 0.000 1.090 239 R CA -0.472 55.712 56.100 0.140 0.000 1.072 239 R CB -0.762 29.702 30.300 0.274 0.000 1.330 239 R HN 0.537 nan 8.270 nan 0.000 0.572 240 H N 1.579 120.737 119.070 0.147 0.000 1.452 240 H HA -0.260 4.297 4.556 0.001 0.000 0.090 240 H C 1.273 176.688 175.328 0.145 0.000 0.989 240 H CA 2.136 58.264 56.048 0.133 0.000 1.901 240 H CB -0.734 29.090 29.762 0.103 0.000 2.257 240 H HN 0.348 nan 8.280 nan 0.000 0.961 241 E N 2.375 122.749 120.200 0.290 0.000 2.511 241 E HA -0.099 4.252 4.350 0.001 0.000 0.196 241 E C 0.902 177.612 176.600 0.183 0.000 1.066 241 E CA 0.870 57.385 56.400 0.193 0.000 0.871 241 E CB 0.001 29.784 29.700 0.138 0.000 0.863 241 E HN 0.467 nan 8.360 nan 0.000 0.520 242 Q N 0.318 120.254 119.800 0.226 0.000 2.198 242 Q HA 0.264 4.604 4.340 0.001 0.000 0.209 242 Q C 1.384 177.587 176.000 0.338 0.000 0.848 242 Q CA -0.005 55.938 55.803 0.234 0.000 0.974 242 Q CB 0.890 29.794 28.738 0.278 0.000 1.115 242 Q HN 0.169 nan 8.270 nan 0.000 0.494 243 S N 1.270 117.149 115.700 0.298 0.000 2.356 243 S HA -0.119 4.351 4.470 0.001 0.000 0.223 243 S C 1.771 176.571 174.600 0.333 0.000 1.032 243 S CA 0.842 59.219 58.200 0.295 0.000 1.005 243 S CB -0.047 63.281 63.200 0.214 0.000 0.867 243 S HN 0.289 nan 8.310 nan 0.000 0.449 244 L N 1.312 122.727 121.223 0.320 0.000 2.083 244 L HA -0.076 4.265 4.340 0.001 0.000 0.209 244 L C 2.048 179.191 176.870 0.456 0.000 1.083 244 L CA 2.029 57.085 54.840 0.361 0.000 0.752 244 L CB -0.917 41.310 42.059 0.280 0.000 0.899 244 L HN 0.386 nan 8.230 nan 0.000 0.433 245 H N -1.931 117.296 119.070 0.262 0.000 2.352 245 H HA -0.220 4.336 4.556 0.001 0.000 0.299 245 H C 1.799 177.121 175.328 -0.010 0.000 1.097 245 H CA 2.408 58.485 56.048 0.049 0.000 1.311 245 H CB -0.219 29.404 29.762 -0.232 0.000 1.377 245 H HN 0.503 nan 8.280 nan 0.000 0.504 246 Y N -0.736 119.737 120.300 0.288 0.000 2.475 246 Y HA -0.103 4.447 4.550 0.000 0.000 0.289 246 Y C 2.644 178.693 175.900 0.249 0.000 1.121 246 Y CA 0.587 58.840 58.100 0.255 0.000 1.257 246 Y CB 0.188 38.790 38.460 0.236 0.000 1.026 246 Y HN 0.301 nan 8.280 nan 0.000 0.555 247 Q N 1.181 121.228 119.800 0.411 0.000 2.096 247 Q HA -0.231 4.109 4.340 0.001 0.000 0.204 247 Q C 1.942 178.141 176.000 0.332 0.000 0.982 247 Q CA 2.059 58.119 55.803 0.427 0.000 0.850 247 Q CB -0.418 28.586 28.738 0.443 0.000 0.901 247 Q HN 0.408 nan 8.270 nan 0.000 0.422 248 N N -1.145 117.739 118.700 0.308 0.000 2.171 248 N HA -0.189 4.552 4.740 0.001 0.000 0.184 248 N C 1.807 177.386 175.510 0.115 0.000 1.021 248 N CA 1.134 54.333 53.050 0.248 0.000 0.854 248 N CB -0.339 38.378 38.487 0.384 0.000 0.994 248 N HN 0.458 nan 8.380 nan 0.000 0.426 249 Y N 1.475 121.760 120.300 -0.025 0.000 2.151 249 Y HA -0.279 4.272 4.550 0.001 0.000 0.284 249 Y C 2.513 178.448 175.900 0.059 0.000 1.166 249 Y CA 1.771 59.918 58.100 0.077 0.000 1.163 249 Y CB -0.197 38.376 38.460 0.188 0.000 0.974 249 Y HN 0.207 nan 8.280 nan 0.000 0.511 250 A N -0.141 122.705 122.820 0.043 0.000 1.978 250 A HA -0.244 4.076 4.320 0.001 0.000 0.220 250 A C 2.079 179.416 177.584 -0.411 0.000 1.170 250 A CA 1.845 53.747 52.037 -0.225 0.000 0.636 250 A CB -0.603 18.129 19.000 -0.447 0.000 0.810 250 A HN 0.487 nan 8.150 nan 0.000 0.448 251 M N -0.600 118.742 119.600 -0.430 0.000 2.213 251 M HA -0.053 4.427 4.480 0.001 0.000 0.263 251 M C 2.033 177.977 176.300 -0.593 0.000 1.062 251 M CA 1.060 55.935 55.300 -0.708 0.000 1.105 251 M CB -1.420 30.254 32.600 -1.543 0.000 1.385 251 M HN 0.403 nan 8.290 nan 0.000 0.417 252 L N 0.285 121.223 121.223 -0.475 0.000 1.961 252 L HA -0.171 4.169 4.340 0.001 0.000 0.210 252 L C -0.260 176.299 176.870 -0.519 0.000 1.072 252 L CA 1.695 56.348 54.840 -0.312 0.000 0.749 252 L CB -2.293 39.633 42.059 -0.222 0.000 0.889 252 L HN 0.158 nan 8.230 nan 0.000 0.432 253 P HA -0.148 nan 4.420 nan 0.000 0.219 253 P C 1.953 179.024 177.300 -0.383 0.000 1.150 253 P CA 1.432 64.093 63.100 -0.732 0.000 0.814 253 P CB 0.050 31.118 31.700 -1.054 0.000 0.787 254 L N -0.647 120.350 121.223 -0.378 0.000 2.083 254 L HA -0.140 4.200 4.340 0.001 0.000 0.209 254 L C 2.537 179.352 176.870 -0.091 0.000 1.083 254 L CA 1.875 56.573 54.840 -0.236 0.000 0.752 254 L CB -1.534 40.302 42.059 -0.372 0.000 0.899 254 L HN 0.030 nan 8.230 nan 0.000 0.433 255 T N -0.710 113.783 114.554 -0.102 0.000 2.777 255 T HA -0.138 4.212 4.350 0.001 0.000 0.266 255 T C 1.954 176.606 174.700 -0.080 0.000 1.040 255 T CA 1.091 63.210 62.100 0.032 0.000 1.141 255 T CB -0.058 68.945 68.868 0.226 0.000 0.868 255 T HN 0.108 nan 8.240 nan 0.000 0.444 256 M N 0.765 120.266 119.600 -0.166 0.000 2.159 256 M HA 0.089 4.569 4.480 0.001 0.000 0.263 256 M C 2.249 178.493 176.300 -0.093 0.000 1.063 256 M CA 1.078 56.255 55.300 -0.206 0.000 1.110 256 M CB -1.310 31.168 32.600 -0.204 0.000 1.374 256 M HN 0.279 nan 8.290 nan 0.000 0.411 257 I N 0.092 120.597 120.570 -0.108 0.000 2.163 257 I HA -0.280 3.890 4.170 0.001 0.000 0.243 257 I C 2.560 178.518 176.117 -0.264 0.000 1.085 257 I CA 1.317 62.532 61.300 -0.142 0.000 1.347 257 I CB -0.659 37.250 38.000 -0.153 0.000 1.044 257 I HN 0.225 nan 8.210 nan 0.000 0.408 258 A N 0.391 122.979 122.820 -0.387 0.000 1.902 258 A HA -0.183 4.137 4.320 0.001 0.000 0.217 258 A C 2.250 179.667 177.584 -0.278 0.000 1.181 258 A CA 1.445 53.124 52.037 -0.598 0.000 0.623 258 A CB -0.419 17.940 19.000 -1.068 0.000 0.818 258 A HN 0.354 nan 8.150 nan 0.000 0.443 259 E N -0.307 119.831 120.200 -0.105 0.000 2.077 259 E HA -0.122 4.228 4.350 0.001 0.000 0.193 259 E C 2.144 178.777 176.600 0.054 0.000 0.989 259 E CA 1.734 58.154 56.400 0.034 0.000 0.800 259 E CB -0.816 28.875 29.700 -0.014 0.000 0.746 259 E HN 0.608 nan 8.360 nan 0.000 0.452 260 T N 1.425 116.012 114.554 0.056 0.000 2.737 260 T HA -0.084 4.266 4.350 0.001 0.000 0.265 260 T C 2.005 176.766 174.700 0.103 0.000 1.038 260 T CA 1.476 63.656 62.100 0.133 0.000 1.144 260 T CB -0.219 68.750 68.868 0.167 0.000 0.866 260 T HN 0.266 nan 8.240 nan 0.000 0.434 261 A N 1.638 124.476 122.820 0.030 0.000 1.972 261 A HA -0.076 4.244 4.320 0.001 0.000 0.219 261 A C 2.545 180.146 177.584 0.027 0.000 1.169 261 A CA 1.978 54.041 52.037 0.043 0.000 0.635 261 A CB -0.868 18.008 19.000 -0.207 0.000 0.810 261 A HN 0.551 nan 8.150 nan 0.000 0.446 262 S N 0.075 115.774 115.700 -0.002 0.000 2.447 262 S HA -0.134 4.336 4.470 0.001 0.000 0.233 262 S C 1.663 176.293 174.600 0.051 0.000 1.006 262 S CA 0.976 59.196 58.200 0.033 0.000 0.957 262 S CB -0.396 62.847 63.200 0.072 0.000 0.773 262 S HN 0.624 nan 8.310 nan 0.000 0.507 263 R N 0.210 120.744 120.500 0.056 0.000 2.320 263 R HA 0.241 4.581 4.340 0.001 0.000 0.211 263 R C 0.755 177.073 176.300 0.030 0.000 0.931 263 R CA 0.098 56.224 56.100 0.043 0.000 1.071 263 R CB -0.056 30.270 30.300 0.044 0.000 1.025 263 R HN 0.474 nan 8.270 nan 0.000 0.495 264 Q N -0.159 119.668 119.800 0.046 0.000 2.198 264 Q HA 0.161 4.501 4.340 0.001 0.000 0.209 264 Q C 0.744 176.788 176.000 0.074 0.000 0.848 264 Q CA 0.227 56.052 55.803 0.037 0.000 0.974 264 Q CB 1.292 30.052 28.738 0.036 0.000 1.115 264 Q HN 0.504 nan 8.270 nan 0.000 0.494 265 G N 1.424 110.263 108.800 0.065 0.000 2.149 265 G HA2 -0.246 3.714 3.960 0.001 0.000 0.235 265 G HA3 -0.246 3.714 3.960 0.001 0.000 0.235 265 G C -0.005 174.944 174.900 0.083 0.000 1.018 265 G CA -0.065 45.076 45.100 0.068 0.000 0.728 265 G HN 0.323 nan 8.290 nan 0.000 0.508 266 I N 0.320 120.930 120.570 0.066 0.000 2.433 266 I HA 0.371 4.541 4.170 0.001 0.000 0.292 266 I C -0.807 175.300 176.117 -0.017 0.000 1.001 266 I CA -0.831 60.487 61.300 0.030 0.000 1.119 266 I CB 1.981 39.953 38.000 -0.046 0.000 1.289 266 I HN 0.014 nan 8.210 nan 0.000 0.438 267 D N 6.761 127.178 120.400 0.029 0.000 2.505 267 D HA 0.274 4.914 4.640 0.001 0.000 0.242 267 D C 0.711 177.009 176.300 -0.003 0.000 1.136 267 D CA -0.159 53.876 54.000 0.059 0.000 0.954 267 D CB 0.786 41.678 40.800 0.152 0.000 1.002 267 D HN 0.445 nan 8.370 nan 0.000 0.512 268 L N 2.199 123.254 121.223 -0.280 0.000 2.376 268 L HA -0.095 4.245 4.340 0.001 0.000 0.219 268 L C 1.453 178.188 176.870 -0.224 0.000 1.133 268 L CA 0.526 55.061 54.840 -0.508 0.000 0.816 268 L CB -0.227 41.045 42.059 -1.311 0.000 0.933 268 L HN 0.454 nan 8.230 nan 0.000 0.449 269 Y N -0.176 120.139 120.300 0.025 0.000 2.274 269 Y HA -0.223 4.328 4.550 0.000 0.000 0.290 269 Y C 2.478 178.495 175.900 0.196 0.000 1.145 269 Y CA 0.868 59.069 58.100 0.168 0.000 1.203 269 Y CB -0.170 38.546 38.460 0.426 0.000 0.984 269 Y HN 0.171 nan 8.280 nan 0.000 0.533 270 A N -1.455 121.574 122.820 0.347 0.000 2.251 270 A HA -0.049 4.272 4.320 0.001 0.000 0.209 270 A C 0.038 177.771 177.584 0.247 0.000 1.187 270 A CA -0.191 52.015 52.037 0.281 0.000 0.823 270 A CB -0.881 18.265 19.000 0.244 0.000 0.846 270 A HN 0.410 nan 8.150 nan 0.000 0.486 271 Y N 2.563 122.972 120.300 0.181 0.000 2.436 271 Y HA 0.373 4.923 4.550 0.000 0.000 0.336 271 Y C 0.271 176.267 175.900 0.160 0.000 1.049 271 Y CA -0.270 57.956 58.100 0.209 0.000 1.294 271 Y CB 0.372 39.010 38.460 0.296 0.000 1.179 271 Y HN 0.267 nan 8.280 nan 0.000 0.520 272 K N 4.381 124.426 120.400 -0.591 0.000 2.443 272 K HA 0.549 4.870 4.320 0.001 0.000 0.251 272 K C -1.450 174.803 176.600 -0.579 0.000 0.972 272 K CA -1.161 54.872 56.287 -0.423 0.000 0.833 272 K CB 2.514 34.902 32.500 -0.187 0.000 1.317 272 K HN 0.514 nan 8.250 nan 0.000 0.441 273 E N 0.876 120.899 120.200 -0.295 0.000 2.220 273 E HA 0.214 4.564 4.350 0.001 0.000 0.256 273 E C -1.217 175.311 176.600 -0.120 0.000 0.881 273 E CA -0.397 55.890 56.400 -0.187 0.000 0.766 273 E CB 0.871 30.526 29.700 -0.074 0.000 1.187 273 E HN 0.739 nan 8.360 nan 0.000 0.419 274 N N 2.827 121.466 118.700 -0.103 0.000 2.758 274 N HA -0.266 4.475 4.740 0.001 0.000 0.248 274 N C 0.581 176.046 175.510 -0.075 0.000 1.076 274 N CA 0.246 53.251 53.050 -0.075 0.000 0.696 274 N CB -0.676 37.775 38.487 -0.060 0.000 0.979 274 N HN 0.898 nan 8.380 nan 0.000 0.550 275 G N -0.707 108.044 108.800 -0.083 0.000 2.205 275 G HA2 -0.369 3.592 3.960 0.001 0.000 0.261 275 G HA3 -0.369 3.592 3.960 0.001 0.000 0.261 275 G C 0.055 174.911 174.900 -0.073 0.000 0.980 275 G CA 0.616 45.675 45.100 -0.068 0.000 0.632 275 G HN 0.471 nan 8.290 nan 0.000 0.533 276 R N 1.017 121.460 120.500 -0.095 0.000 2.407 276 R HA 0.612 4.953 4.340 0.001 0.000 0.303 276 R C -0.431 175.799 176.300 -0.117 0.000 0.981 276 R CA -0.008 56.025 56.100 -0.110 0.000 0.905 276 R CB 1.366 31.587 30.300 -0.132 0.000 1.099 276 R HN 0.481 nan 8.270 nan 0.000 0.459 277 D N 0.776 121.107 120.400 -0.114 0.000 2.812 277 D HA 0.078 4.719 4.640 0.001 0.000 0.318 277 D C 0.501 176.693 176.300 -0.180 0.000 1.234 277 D CA -0.858 53.080 54.000 -0.104 0.000 0.989 277 D CB 0.299 41.089 40.800 -0.016 0.000 1.442 277 D HN 0.370 nan 8.370 nan 0.000 0.537 278 I N -0.072 120.372 120.570 -0.209 0.000 2.493 278 I HA -0.230 3.941 4.170 0.001 0.000 0.254 278 I C 1.723 177.668 176.117 -0.288 0.000 1.160 278 I CA 1.144 62.291 61.300 -0.255 0.000 1.445 278 I CB -0.092 37.824 38.000 -0.140 0.000 1.086 278 I HN 0.307 nan 8.210 nan 0.000 0.433 279 H N 0.054 119.064 119.070 -0.101 0.000 2.352 279 H HA -0.117 4.439 4.556 0.001 0.000 0.299 279 H C 2.487 177.708 175.328 -0.177 0.000 1.097 279 H CA 1.643 57.588 56.048 -0.171 0.000 1.311 279 H CB -0.705 28.942 29.762 -0.192 0.000 1.377 279 H HN 0.361 nan 8.280 nan 0.000 0.504 280 S N 0.982 116.644 115.700 -0.062 0.000 2.374 280 S HA -0.179 4.292 4.470 0.001 0.000 0.227 280 S C 2.518 177.019 174.600 -0.166 0.000 1.037 280 S CA 1.059 59.193 58.200 -0.110 0.000 1.024 280 S CB -0.406 62.706 63.200 -0.147 0.000 0.861 280 S HN 0.575 nan 8.310 nan 0.000 0.456 281 A N 2.062 124.718 122.820 -0.273 0.000 1.902 281 A HA -0.136 4.184 4.320 0.001 0.000 0.217 281 A C 2.145 179.611 177.584 -0.196 0.000 1.181 281 A CA 1.705 53.533 52.037 -0.349 0.000 0.623 281 A CB -0.621 18.083 19.000 -0.492 0.000 0.818 281 A HN 0.480 nan 8.150 nan 0.000 0.443 282 R N -0.042 120.322 120.500 -0.227 0.000 2.073 282 R HA -0.150 4.191 4.340 0.001 0.000 0.234 282 R C 2.050 178.097 176.300 -0.421 0.000 1.134 282 R CA 1.900 57.815 56.100 -0.308 0.000 0.952 282 R CB -0.289 29.822 30.300 -0.315 0.000 0.850 282 R HN 0.495 nan 8.270 nan 0.000 0.433 283 K N -0.413 119.840 120.400 -0.246 0.000 2.097 283 K HA -0.174 4.147 4.320 0.001 0.000 0.206 283 K C 1.914 178.522 176.600 0.014 0.000 1.049 283 K CA 1.588 57.805 56.287 -0.117 0.000 0.933 283 K CB -0.283 32.187 32.500 -0.049 0.000 0.717 283 K HN 0.146 nan 8.250 nan 0.000 0.442 284 F N 1.413 121.301 119.950 -0.105 0.000 2.102 284 F HA -0.226 4.302 4.527 0.000 0.000 0.298 284 F C 1.950 177.764 175.800 0.024 0.000 1.105 284 F CA 1.082 59.056 58.000 -0.044 0.000 1.239 284 F CB -0.296 38.651 39.000 -0.088 0.000 0.991 284 F HN -0.281 nan 8.300 nan 0.000 0.474 285 V N 0.416 120.397 119.914 0.112 0.000 2.282 285 V HA -0.371 3.750 4.120 0.001 0.000 0.249 285 V C 2.426 178.641 176.094 0.201 0.000 1.057 285 V CA 2.316 64.714 62.300 0.164 0.000 1.032 285 V CB -0.973 31.062 31.823 0.353 0.000 0.645 285 V HN 0.386 nan 8.190 nan 0.000 0.447 286 F N 0.012 119.971 119.950 0.014 0.000 2.134 286 F HA -0.179 4.348 4.527 0.000 0.000 0.299 286 F C 2.566 178.288 175.800 -0.130 0.000 1.097 286 F CA 0.772 58.746 58.000 -0.044 0.000 1.264 286 F CB -0.431 38.551 39.000 -0.031 0.000 1.001 286 F HN 0.187 nan 8.300 nan 0.000 0.479 287 A N 0.313 123.157 122.820 0.041 0.000 1.877 287 A HA -0.144 4.176 4.320 0.001 0.000 0.216 287 A C 2.286 179.756 177.584 -0.190 0.000 1.186 287 A CA 1.765 53.753 52.037 -0.082 0.000 0.620 287 A CB -1.085 17.857 19.000 -0.097 0.000 0.822 287 A HN 0.331 nan 8.150 nan 0.000 0.443 288 A N -0.850 121.758 122.820 -0.355 0.000 2.014 288 A HA 0.157 4.478 4.320 0.001 0.000 0.218 288 A C 2.146 179.574 177.584 -0.260 0.000 1.163 288 A CA 1.394 53.190 52.037 -0.403 0.000 0.652 288 A CB -0.612 17.957 19.000 -0.718 0.000 0.808 288 A HN 0.333 nan 8.150 nan 0.000 0.449 289 V N 1.266 121.029 119.914 -0.251 0.000 2.358 289 V HA -0.235 3.886 4.120 0.001 0.000 0.246 289 V C 2.369 178.363 176.094 -0.166 0.000 1.047 289 V CA 2.227 64.358 62.300 -0.283 0.000 1.035 289 V CB -0.606 31.020 31.823 -0.328 0.000 0.658 289 V HN 0.813 nan 8.190 nan 0.000 0.452 290 K N 0.439 120.754 120.400 -0.140 0.000 2.444 290 K HA 0.053 4.374 4.320 0.001 0.000 0.193 290 K C 0.458 177.007 176.600 -0.085 0.000 1.024 290 K CA 0.540 56.763 56.287 -0.108 0.000 1.077 290 K CB 0.025 32.456 32.500 -0.115 0.000 0.833 290 K HN 0.414 nan 8.250 nan 0.000 0.517 291 N N 1.154 119.795 118.700 -0.098 0.000 2.751 291 N HA 0.147 4.887 4.740 0.001 0.000 0.238 291 N C -2.410 173.053 175.510 -0.078 0.000 1.351 291 N CA -1.783 51.224 53.050 -0.073 0.000 0.751 291 N CB 1.494 39.944 38.487 -0.062 0.000 1.342 291 N HN -0.194 nan 8.380 nan 0.000 0.540 292 P HA -0.045 nan 4.420 nan 0.000 0.228 292 P C 0.215 177.514 177.300 -0.002 0.000 1.151 292 P CA 0.778 63.857 63.100 -0.034 0.000 0.770 292 P CB 0.530 32.225 31.700 -0.008 0.000 0.786 293 D N -0.253 120.144 120.400 -0.006 0.000 2.218 293 D HA -0.114 4.527 4.640 0.001 0.000 0.204 293 D C 2.047 178.360 176.300 0.022 0.000 0.976 293 D CA 0.502 54.507 54.000 0.009 0.000 0.853 293 D CB -0.603 40.197 40.800 0.001 0.000 0.939 293 D HN 0.024 nan 8.370 nan 0.000 0.481 294 L N 0.566 121.793 121.223 0.007 0.000 2.103 294 L HA -0.202 4.139 4.340 0.001 0.000 0.215 294 L C 1.978 178.956 176.870 0.179 0.000 1.080 294 L CA 1.305 56.174 54.840 0.049 0.000 0.764 294 L CB -0.687 41.312 42.059 -0.101 0.000 0.890 294 L HN 0.172 nan 8.230 nan 0.000 0.435 295 I N -0.732 119.938 120.570 0.167 0.000 2.876 295 I HA -0.125 4.045 4.170 0.001 0.000 0.264 295 I C 2.225 178.479 176.117 0.228 0.000 1.204 295 I CA 0.511 61.995 61.300 0.308 0.000 1.485 295 I CB -0.761 37.370 38.000 0.218 0.000 1.103 295 I HN 0.222 nan 8.210 nan 0.000 0.446 296 K N 1.155 121.620 120.400 0.107 0.000 2.211 296 K HA -0.210 4.110 4.320 0.001 0.000 0.204 296 K C 1.849 178.446 176.600 -0.004 0.000 1.047 296 K CA 0.737 57.059 56.287 0.058 0.000 0.935 296 K CB -0.318 32.200 32.500 0.030 0.000 0.728 296 K HN 0.380 nan 8.250 nan 0.000 0.452 297 K N 0.101 120.436 120.400 -0.108 0.000 2.360 297 K HA -0.153 4.167 4.320 0.001 0.000 0.201 297 K C 0.963 177.306 176.600 -0.429 0.000 1.046 297 K CA 1.254 57.343 56.287 -0.331 0.000 0.945 297 K CB 0.124 32.292 32.500 -0.552 0.000 0.750 297 K HN 0.226 nan 8.250 nan 0.000 0.464 298 Y N -1.020 119.313 120.300 0.054 0.000 2.664 298 Y HA 0.359 4.909 4.550 0.000 0.000 0.278 298 Y C 0.504 176.418 175.900 0.022 0.000 1.130 298 Y CA -0.284 57.836 58.100 0.034 0.000 1.260 298 Y CB 0.935 39.426 38.460 0.052 0.000 1.369 298 Y HN 0.033 nan 8.280 nan 0.000 0.499 299 A N -0.247 122.694 122.820 0.203 0.000 2.459 299 A HA 0.515 4.835 4.320 0.001 0.000 0.296 299 A C 0.247 177.911 177.584 0.133 0.000 1.039 299 A CA -0.161 51.965 52.037 0.148 0.000 0.698 299 A CB 0.803 19.894 19.000 0.152 0.000 1.261 299 A HN 0.160 nan 8.150 nan 0.000 0.405 300 S N 0.988 116.764 115.700 0.125 0.000 2.470 300 S HA 0.079 4.549 4.470 0.001 0.000 0.222 300 S C 0.388 175.049 174.600 0.102 0.000 1.024 300 S CA 0.291 58.551 58.200 0.099 0.000 0.931 300 S CB -0.305 62.947 63.200 0.087 0.000 0.791 300 S HN 0.726 nan 8.310 nan 0.000 0.513 301 E N 3.431 123.710 120.200 0.132 0.000 2.413 301 E HA 0.265 4.615 4.350 0.001 0.000 0.263 301 E C -2.617 174.046 176.600 0.104 0.000 1.015 301 E CA -1.596 54.875 56.400 0.118 0.000 0.916 301 E CB -0.225 29.564 29.700 0.149 0.000 0.947 301 E HN 0.228 nan 8.360 nan 0.000 0.440 302 P HA -0.040 nan 4.420 nan 0.000 0.266 302 P C -0.748 176.607 177.300 0.093 0.000 1.195 302 P CA 0.028 63.173 63.100 0.076 0.000 0.768 302 P CB 0.514 32.249 31.700 0.059 0.000 0.838 303 Q N 1.704 121.564 119.800 0.099 0.000 2.261 303 Q HA 0.139 4.480 4.340 0.001 0.000 0.252 303 Q C -0.085 175.990 176.000 0.125 0.000 0.915 303 Q CA -0.150 55.729 55.803 0.127 0.000 0.915 303 Q CB 0.658 29.479 28.738 0.137 0.000 1.204 303 Q HN 0.408 nan 8.270 nan 0.000 0.421 304 D N 1.660 122.136 120.400 0.126 0.000 2.382 304 D HA 0.001 4.642 4.640 0.001 0.000 0.259 304 D C 0.135 176.552 176.300 0.196 0.000 1.224 304 D CA 0.224 54.286 54.000 0.104 0.000 0.894 304 D CB 0.592 41.408 40.800 0.027 0.000 1.127 304 D HN 0.512 nan 8.370 nan 0.000 0.487 305 T N 0.671 115.355 114.554 0.217 0.000 3.266 305 T HA 0.112 4.463 4.350 0.001 0.000 0.278 305 T C 1.499 176.364 174.700 0.274 0.000 1.010 305 T CA -0.622 61.722 62.100 0.406 0.000 0.909 305 T CB -0.091 68.994 68.868 0.361 0.000 1.122 305 T HN 0.490 nan 8.240 nan 0.000 0.536 306 R N 1.107 121.673 120.500 0.110 0.000 2.127 306 R HA 0.063 4.404 4.340 0.001 0.000 0.238 306 R C 2.230 178.497 176.300 -0.055 0.000 1.134 306 R CA 1.382 57.492 56.100 0.017 0.000 0.975 306 R CB -0.895 29.383 30.300 -0.037 0.000 0.865 306 R HN 0.369 nan 8.270 nan 0.000 0.447 307 A N 1.396 124.137 122.820 -0.133 0.000 2.015 307 A HA -0.017 4.304 4.320 0.001 0.000 0.219 307 A C 0.568 177.811 177.584 -0.567 0.000 1.163 307 A CA 0.539 52.336 52.037 -0.401 0.000 0.646 307 A CB -0.364 18.232 19.000 -0.674 0.000 0.806 307 A HN 0.343 nan 8.150 nan 0.000 0.448 308 F N 1.059 120.944 119.950 -0.109 0.000 2.573 308 F HA 0.401 4.928 4.527 0.000 0.000 0.349 308 F C 0.189 175.556 175.800 -0.722 0.000 1.213 308 F CA 0.018 57.784 58.000 -0.391 0.000 1.300 308 F CB 0.159 39.152 39.000 -0.012 0.000 1.661 308 F HN 0.017 nan 8.300 nan 0.000 0.616 309 K N 0.815 120.853 120.400 -0.603 0.000 2.508 309 K HA 0.490 4.811 4.320 0.001 0.000 0.260 309 K C -3.028 173.340 176.600 -0.387 0.000 0.949 309 K CA -2.389 53.631 56.287 -0.444 0.000 0.834 309 K CB 1.780 34.180 32.500 -0.166 0.000 1.365 309 K HN -0.121 nan 8.250 nan 0.000 0.437 310 P HA -0.010 nan 4.420 nan 0.000 0.264 310 P C 0.586 177.842 177.300 -0.073 0.000 1.193 310 P CA 0.966 64.023 63.100 -0.073 0.000 0.763 310 P CB 0.509 32.220 31.700 0.019 0.000 0.810 311 G N 1.983 110.747 108.800 -0.060 0.000 2.199 311 G HA2 -0.234 3.726 3.960 0.001 0.000 0.254 311 G HA3 -0.234 3.726 3.960 0.001 0.000 0.254 311 G C 0.355 175.231 174.900 -0.039 0.000 0.982 311 G CA -0.430 44.647 45.100 -0.038 0.000 0.632 311 G HN 0.503 nan 8.290 nan 0.000 0.529 312 R N 0.873 121.323 120.500 -0.083 0.000 2.537 312 R HA 0.358 4.699 4.340 0.001 0.000 0.280 312 R C 1.778 178.055 176.300 -0.037 0.000 1.058 312 R CA 0.512 56.567 56.100 -0.076 0.000 1.057 312 R CB 0.643 30.856 30.300 -0.145 0.000 0.973 312 R HN 0.319 nan 8.270 nan 0.000 0.438 313 G N 2.347 111.147 108.800 -0.002 0.000 2.448 313 G HA2 -0.240 3.720 3.960 0.001 0.000 0.219 313 G HA3 -0.240 3.720 3.960 0.001 0.000 0.219 313 G C 0.609 175.545 174.900 0.059 0.000 1.127 313 G CA 0.456 45.571 45.100 0.025 0.000 0.766 313 G HN 0.587 nan 8.290 nan 0.000 0.552 314 D N 0.360 120.789 120.400 0.050 0.000 2.311 314 D HA -0.079 4.561 4.640 0.001 0.000 0.212 314 D C 1.960 178.367 176.300 0.178 0.000 0.972 314 D CA 0.521 54.589 54.000 0.113 0.000 0.887 314 D CB -0.063 40.719 40.800 -0.031 0.000 0.915 314 D HN 0.369 nan 8.370 nan 0.000 0.497 315 L N -0.042 121.209 121.223 0.046 0.000 2.653 315 L HA 0.179 4.519 4.340 0.001 0.000 0.231 315 L C 1.575 178.373 176.870 -0.120 0.000 1.153 315 L CA -0.211 54.594 54.840 -0.058 0.000 0.933 315 L CB -0.124 41.889 42.059 -0.076 0.000 1.175 315 L HN -0.078 nan 8.230 nan 0.000 0.473 316 N N 1.642 120.371 118.700 0.049 0.000 2.149 316 N HA -0.218 4.522 4.740 0.001 0.000 0.188 316 N C 1.834 177.448 175.510 0.174 0.000 1.019 316 N CA 1.542 54.636 53.050 0.073 0.000 0.857 316 N CB -0.053 38.517 38.487 0.139 0.000 0.997 316 N HN 0.577 nan 8.380 nan 0.000 0.426 317 W N 0.094 121.532 121.300 0.230 0.000 2.468 317 W HA 0.002 4.663 4.660 0.000 0.000 0.262 317 W C 1.170 177.903 176.519 0.355 0.000 1.241 317 W CA 0.182 57.719 57.345 0.320 0.000 1.232 317 W CB -0.977 28.609 29.460 0.211 0.000 1.124 317 W HN 0.039 nan 8.180 nan 0.000 0.597 318 I N 1.222 121.504 120.570 -0.480 0.000 2.439 318 I HA -0.226 3.945 4.170 0.001 0.000 0.251 318 I C 2.629 178.761 176.117 0.026 0.000 1.139 318 I CA 1.269 62.357 61.300 -0.353 0.000 1.438 318 I CB -0.384 37.349 38.000 -0.445 0.000 1.085 318 I HN -0.143 nan 8.210 nan 0.000 0.427 319 E N 0.598 120.770 120.200 -0.047 0.000 2.051 319 E HA -0.222 4.128 4.350 0.001 0.000 0.192 319 E C 2.173 178.742 176.600 -0.051 0.000 0.991 319 E CA 1.646 57.992 56.400 -0.090 0.000 0.799 319 E CB -0.406 29.155 29.700 -0.231 0.000 0.748 319 E HN 0.574 nan 8.360 nan 0.000 0.449 320 Y N 1.584 121.968 120.300 0.140 0.000 2.145 320 Y HA -0.169 4.381 4.550 0.000 0.000 0.286 320 Y C 2.740 178.742 175.900 0.170 0.000 1.145 320 Y CA 1.289 59.486 58.100 0.160 0.000 1.148 320 Y CB -0.144 38.450 38.460 0.223 0.000 0.981 320 Y HN 0.068 nan 8.280 nan 0.000 0.507 321 Q N -0.219 119.866 119.800 0.475 0.000 2.123 321 Q HA -0.185 4.155 4.340 0.001 0.000 0.199 321 Q C 2.315 178.461 176.000 0.244 0.000 0.966 321 Q CA 1.158 57.283 55.803 0.537 0.000 0.845 321 Q CB -0.203 29.069 28.738 0.890 0.000 0.907 321 Q HN 0.417 nan 8.270 nan 0.000 0.439 322 R N 0.513 120.976 120.500 -0.061 0.000 2.090 322 R HA -0.063 4.278 4.340 0.001 0.000 0.228 322 R C 2.145 178.238 176.300 -0.346 0.000 1.110 322 R CA 1.065 56.752 56.100 -0.688 0.000 0.973 322 R CB -0.149 29.808 30.300 -0.572 0.000 0.869 322 R HN 0.210 nan 8.270 nan 0.000 0.440 323 A N 0.618 123.340 122.820 -0.165 0.000 1.933 323 A HA -0.175 4.146 4.320 0.001 0.000 0.218 323 A C 2.137 179.592 177.584 -0.214 0.000 1.175 323 A CA 1.432 53.371 52.037 -0.164 0.000 0.628 323 A CB -0.456 18.482 19.000 -0.104 0.000 0.814 323 A HN 0.351 nan 8.150 nan 0.000 0.444 324 R N -2.328 118.019 120.500 -0.255 0.000 2.075 324 R HA 0.014 4.354 4.340 0.001 0.000 0.226 324 R C 1.039 176.964 176.300 -0.625 0.000 1.114 324 R CA 1.534 57.321 56.100 -0.522 0.000 0.972 324 R CB -0.121 29.690 30.300 -0.815 0.000 0.869 324 R HN 0.479 nan 8.270 nan 0.000 0.437 325 F N -1.470 118.407 119.950 -0.121 0.000 2.727 325 F HA 0.374 4.901 4.527 0.000 0.000 0.302 325 F C 1.292 177.034 175.800 -0.096 0.000 1.107 325 F CA 0.444 58.412 58.000 -0.053 0.000 1.277 325 F CB 1.042 40.118 39.000 0.127 0.000 1.079 325 F HN 0.238 nan 8.300 nan 0.000 0.594 326 G N 1.436 110.151 108.800 -0.142 0.000 2.160 326 G HA2 -0.329 3.631 3.960 0.001 0.000 0.251 326 G HA3 -0.329 3.631 3.960 0.001 0.000 0.251 326 G C 0.355 175.207 174.900 -0.080 0.000 1.008 326 G CA 0.238 45.243 45.100 -0.157 0.000 0.724 326 G HN 0.366 nan 8.290 nan 0.000 0.514 327 F N -0.368 119.665 119.950 0.138 0.000 2.472 327 F HA 0.720 5.248 4.527 0.001 0.000 0.312 327 F C 0.819 176.684 175.800 0.109 0.000 1.256 327 F CA -1.018 57.059 58.000 0.127 0.000 1.275 327 F CB 0.171 39.277 39.000 0.177 0.000 1.228 327 F HN 0.474 nan 8.300 nan 0.000 0.567 328 A N 0.575 123.634 122.820 0.397 0.000 2.371 328 A HA 0.162 4.483 4.320 0.001 0.000 0.257 328 A C -0.141 177.617 177.584 0.290 0.000 1.089 328 A CA -0.345 51.831 52.037 0.231 0.000 0.794 328 A CB -0.050 19.027 19.000 0.128 0.000 1.029 328 A HN 0.794 nan 8.150 nan 0.000 0.488 329 D N 1.738 122.206 120.400 0.113 0.000 2.597 329 D HA 0.067 4.708 4.640 0.001 0.000 0.228 329 D C 1.032 177.220 176.300 -0.186 0.000 1.120 329 D CA 0.278 54.269 54.000 -0.016 0.000 1.083 329 D CB -0.224 40.558 40.800 -0.029 0.000 1.116 329 D HN 0.598 nan 8.370 nan 0.000 0.487 330 E N 1.156 121.178 120.200 -0.297 0.000 2.110 330 E HA -0.169 4.182 4.350 0.001 0.000 0.193 330 E C 1.394 177.734 176.600 -0.434 0.000 0.988 330 E CA 0.466 56.681 56.400 -0.309 0.000 0.804 330 E CB 0.197 29.732 29.700 -0.275 0.000 0.745 330 E HN 0.363 nan 8.360 nan 0.000 0.458 331 L N -0.234 120.574 121.223 -0.692 0.000 2.395 331 L HA 0.060 4.400 4.340 0.001 0.000 0.218 331 L C 1.458 177.819 176.870 -0.848 0.000 1.130 331 L CA 1.508 55.804 54.840 -0.906 0.000 0.826 331 L CB -0.930 40.275 42.059 -1.423 0.000 0.941 331 L HN 0.323 nan 8.230 nan 0.000 0.451 332 G N -1.584 106.914 108.800 -0.503 0.000 2.176 332 G HA2 -0.338 3.622 3.960 0.001 0.000 0.252 332 G HA3 -0.338 3.622 3.960 0.001 0.000 0.252 332 G C 0.718 175.540 174.900 -0.129 0.000 1.024 332 G CA 0.463 45.402 45.100 -0.268 0.000 0.755 332 G HN 0.246 nan 8.290 nan 0.000 0.507 333 F N -0.444 119.459 119.950 -0.079 0.000 2.473 333 F HA 0.346 4.874 4.527 0.001 0.000 0.294 333 F C 2.079 177.840 175.800 -0.065 0.000 1.103 333 F CA 0.142 58.111 58.000 -0.052 0.000 1.442 333 F CB -0.074 38.906 39.000 -0.034 0.000 1.097 333 F HN 0.168 nan 8.300 nan 0.000 0.547 334 M N 1.533 121.189 119.600 0.093 0.000 3.709 334 M HA 0.090 4.570 4.480 0.001 0.000 0.197 334 M C 1.372 177.641 176.300 -0.052 0.000 1.511 334 M CA 0.183 55.479 55.300 -0.006 0.000 1.688 334 M CB -1.666 30.914 32.600 -0.034 0.000 1.109 334 M HN 0.200 nan 8.290 nan 0.000 0.561 335 T N -2.328 112.211 114.554 -0.025 0.000 3.111 335 T HA 0.220 4.571 4.350 0.001 0.000 0.236 335 T C 0.826 175.484 174.700 -0.069 0.000 0.984 335 T CA 0.145 62.221 62.100 -0.040 0.000 1.195 335 T CB -0.199 68.670 68.868 0.001 0.000 0.929 335 T HN 0.317 nan 8.240 nan 0.000 0.431 336 V N 0.713 120.596 119.914 -0.053 0.000 2.837 336 V HA 0.682 4.802 4.120 0.001 0.000 0.310 336 V C -2.808 173.236 176.094 -0.083 0.000 1.059 336 V CA -2.861 59.402 62.300 -0.062 0.000 1.004 336 V CB 0.665 32.465 31.823 -0.037 0.000 1.045 336 V HN 0.121 nan 8.190 nan 0.000 0.465 337 P HA 0.265 nan 4.420 nan 0.000 0.269 337 P C -0.649 176.631 177.300 -0.033 0.000 1.217 337 P CA 0.120 63.173 63.100 -0.078 0.000 0.783 337 P CB 0.317 31.989 31.700 -0.046 0.000 0.898 338 I N 1.478 122.038 120.570 -0.017 0.000 2.474 338 I HA 0.392 4.562 4.170 0.001 0.000 0.294 338 I C -0.510 175.679 176.117 0.121 0.000 1.005 338 I CA -0.513 60.802 61.300 0.025 0.000 1.113 338 I CB 1.335 39.321 38.000 -0.024 0.000 1.289 338 I HN 0.297 nan 8.210 nan 0.000 0.436 339 F N 5.568 125.505 119.950 -0.021 0.000 2.536 339 F HA 0.462 4.989 4.527 0.000 0.000 0.322 339 F C -1.186 174.626 175.800 0.019 0.000 1.144 339 F CA -0.422 57.578 58.000 -0.000 0.000 0.924 339 F CB 1.369 40.365 39.000 -0.007 0.000 1.181 339 F HN 0.412 nan 8.300 nan 0.000 0.438 340 D N 8.120 128.197 120.400 -0.537 0.000 2.479 340 D HA 0.412 5.053 4.640 0.001 0.000 0.246 340 D C -2.335 173.648 176.300 -0.527 0.000 1.336 340 D CA -2.204 51.554 54.000 -0.404 0.000 0.967 340 D CB 2.468 43.206 40.800 -0.103 0.000 1.275 340 D HN 0.134 nan 8.370 nan 0.000 0.577 341 P HA -0.144 nan 4.420 nan 0.000 0.216 341 P C 1.036 178.281 177.300 -0.091 0.000 1.153 341 P CA 1.159 64.067 63.100 -0.319 0.000 0.858 341 P CB 0.239 31.868 31.700 -0.118 0.000 0.789 342 R N -1.103 119.386 120.500 -0.020 0.000 2.237 342 R HA -0.005 4.335 4.340 0.001 0.000 0.219 342 R C 0.805 177.217 176.300 0.186 0.000 1.080 342 R CA 1.520 57.713 56.100 0.155 0.000 0.995 342 R CB -0.714 29.658 30.300 0.120 0.000 0.875 342 R HN 0.312 nan 8.270 nan 0.000 0.462 343 T N -3.366 111.168 114.554 -0.033 0.000 3.393 343 T HA 0.381 4.731 4.350 0.001 0.000 0.255 343 T C 0.758 175.148 174.700 -0.517 0.000 1.008 343 T CA -0.044 61.889 62.100 -0.280 0.000 1.053 343 T CB 1.083 69.907 68.868 -0.072 0.000 1.120 343 T HN 0.270 nan 8.240 nan 0.000 0.538 344 G N -0.024 108.431 108.800 -0.575 0.000 2.136 344 G HA2 0.220 4.180 3.960 0.001 0.000 0.242 344 G HA3 0.220 4.180 3.960 0.001 0.000 0.242 344 G C 0.898 175.788 174.900 -0.016 0.000 0.989 344 G CA 0.175 45.032 45.100 -0.405 0.000 0.682 344 G HN 1.925 nan 8.290 nan 0.000 0.522 345 G N -1.042 107.647 108.800 -0.185 0.000 2.513 345 G HA2 0.204 4.164 3.960 0.001 0.000 0.227 345 G HA3 0.204 4.164 3.960 0.001 0.000 0.227 345 G C 0.359 175.149 174.900 -0.183 0.000 1.176 345 G CA 0.846 45.761 45.100 -0.308 0.000 0.967 345 G HN 1.982 nan 8.290 nan 0.000 0.587 346 S N 1.225 117.017 115.700 0.154 0.000 2.405 346 S HA 0.576 5.046 4.470 0.001 0.000 0.291 346 S C 1.445 176.067 174.600 0.036 0.000 1.137 346 S CA 0.702 59.011 58.200 0.182 0.000 1.061 346 S CB 0.623 63.988 63.200 0.274 0.000 1.001 346 S HN 1.994 nan 8.310 nan 0.000 0.507 347 A N 4.648 127.411 122.820 -0.095 0.000 2.119 347 A HA 0.055 4.375 4.320 0.001 0.000 0.217 347 A C 2.056 179.502 177.584 -0.231 0.000 1.153 347 A CA 1.476 53.278 52.037 -0.391 0.000 0.692 347 A CB -0.873 17.637 19.000 -0.816 0.000 0.799 347 A HN 0.784 nan 8.150 nan 0.000 0.458 348 T N 0.329 114.826 114.554 -0.097 0.000 2.674 348 T HA -0.165 4.185 4.350 0.001 0.000 0.265 348 T C 1.824 176.560 174.700 0.059 0.000 1.039 348 T CA 1.590 63.669 62.100 -0.035 0.000 1.150 348 T CB -0.393 68.429 68.868 -0.076 0.000 0.864 348 T HN 0.339 nan 8.240 nan 0.000 0.427 349 L N 0.674 121.931 121.223 0.057 0.000 2.083 349 L HA 0.051 4.391 4.340 0.001 0.000 0.209 349 L C 2.005 178.923 176.870 0.079 0.000 1.083 349 L CA 1.663 56.554 54.840 0.084 0.000 0.752 349 L CB -0.499 41.612 42.059 0.087 0.000 0.899 349 L HN 0.264 nan 8.230 nan 0.000 0.433 350 L N -1.855 119.396 121.223 0.045 0.000 2.416 350 L HA 0.179 4.520 4.340 0.001 0.000 0.216 350 L C 1.988 178.868 176.870 0.017 0.000 1.098 350 L CA 0.647 55.514 54.840 0.045 0.000 0.840 350 L CB -0.367 41.752 42.059 0.100 0.000 0.981 350 L HN 0.312 nan 8.230 nan 0.000 0.462 351 A N -1.716 121.080 122.820 -0.040 0.000 2.027 351 A HA 0.066 4.386 4.320 0.001 0.000 0.196 351 A C 0.431 177.992 177.584 -0.038 0.000 1.573 351 A CA -0.239 51.767 52.037 -0.051 0.000 1.097 351 A CB -0.095 18.837 19.000 -0.112 0.000 1.196 351 A HN 0.184 nan 8.150 nan 0.000 0.462 352 Y N 2.867 123.098 120.300 -0.115 0.000 2.717 352 Y HA 0.339 4.889 4.550 0.001 0.000 0.330 352 Y C -0.290 175.572 175.900 -0.062 0.000 1.217 352 Y CA 0.265 58.311 58.100 -0.090 0.000 1.506 352 Y CB 0.290 38.714 38.460 -0.061 0.000 1.268 352 Y HN 0.162 nan 8.280 nan 0.000 0.561 353 K N 8.200 128.178 120.400 -0.704 0.000 2.413 353 K HA 0.392 4.712 4.320 0.001 0.000 0.257 353 K C -2.774 173.300 176.600 -0.877 0.000 0.946 353 K CA -1.975 53.899 56.287 -0.689 0.000 0.823 353 K CB 1.465 33.676 32.500 -0.482 0.000 1.109 353 K HN 0.411 nan 8.250 nan 0.000 0.427 354 P HA -0.035 nan 4.420 nan 0.000 0.266 354 P C -0.670 176.514 177.300 -0.194 0.000 1.195 354 P CA -0.118 62.743 63.100 -0.398 0.000 0.768 354 P CB 0.568 32.205 31.700 -0.105 0.000 0.838 355 Q N 0.976 120.719 119.800 -0.095 0.000 2.205 355 Q HA 0.513 4.854 4.340 0.001 0.000 0.249 355 Q C 0.779 176.765 176.000 -0.024 0.000 0.948 355 Q CA -0.396 55.372 55.803 -0.059 0.000 0.895 355 Q CB 1.243 29.960 28.738 -0.035 0.000 1.249 355 Q HN 0.543 nan 8.270 nan 0.000 0.458 356 G N 0.000 108.786 108.800 -0.023 0.000 5.446 356 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 356 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 356 G CA 0.000 45.093 45.100 -0.011 0.000 0.502 356 G HN 0.000 nan 8.290 nan 0.000 0.925