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 3nuq_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTVEYTASDL ATYQNEVNEQ IAKNKAHLES LTHPGSKVTF PIDQXXXXXX DATA SEQUENCE XXPNLKVFFF DIDNCLYKSS TRIHDLMQQS ILRFFQTHLK LSPEDAHVLN DATA SEQUENCE NSYYKEYGLA IRGLVMFHKV NALEYNRLVD DSLPLQDILK PDIPLRNMLL DATA SEQUENCE RLRQSGKIDK LWLFTNAYKN HAIRCLRLLG IADLFDGLTY CDYSRTDTLV DATA SEQUENCE CKPHVKAFEK AMKESGLARY ENAYFIDDSG KNIETGIKLG MKTCIHLVEN DATA SEQUENCE EVXXXXGQTP EGAIVISDIL ELPHVVSDLF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.226 176.300 -0.123 0.000 1.140 1 M CA 0.000 55.207 55.300 -0.156 0.000 0.988 1 M CB 0.000 32.521 32.600 -0.132 0.000 1.302 2 T N 2.620 117.121 114.554 -0.088 0.000 2.743 2 T HA 0.602 4.964 4.350 0.020 0.000 0.293 2 T C -0.186 174.478 174.700 -0.061 0.000 0.945 2 T CA -0.635 61.423 62.100 -0.071 0.000 1.030 2 T CB 0.627 69.463 68.868 -0.053 0.000 0.912 2 T HN 0.489 nan 8.240 nan 0.000 0.483 3 V N 1.504 121.382 119.914 -0.061 0.000 3.103 3 V HA 0.589 4.721 4.120 0.020 0.000 0.318 3 V C 1.198 177.268 176.094 -0.040 0.000 1.114 3 V CA -0.898 61.371 62.300 -0.051 0.000 1.020 3 V CB 1.793 33.582 31.823 -0.057 0.000 1.085 3 V HN 0.820 nan 8.190 nan 0.000 0.446 4 E N 0.773 120.953 120.200 -0.033 0.000 2.033 4 E HA -0.043 4.319 4.350 0.020 0.000 0.189 4 E C 1.085 177.670 176.600 -0.025 0.000 0.979 4 E CA 1.875 58.260 56.400 -0.026 0.000 0.802 4 E CB -0.323 29.364 29.700 -0.021 0.000 0.763 4 E HN 1.167 nan 8.360 nan 0.000 0.449 5 Y N 2.541 122.826 120.300 -0.025 0.000 2.921 5 Y HA 0.362 4.925 4.550 0.020 0.000 0.346 5 Y C 1.615 177.499 175.900 -0.026 0.000 1.182 5 Y CA -0.263 57.824 58.100 -0.022 0.000 1.319 5 Y CB -0.475 37.975 38.460 -0.016 0.000 1.403 5 Y HN 0.034 nan 8.280 nan 0.000 0.554 6 T N 0.612 115.146 114.554 -0.033 0.000 2.684 6 T HA -0.144 4.218 4.350 0.020 0.000 0.267 6 T C 2.465 177.145 174.700 -0.033 0.000 1.036 6 T CA 1.994 64.069 62.100 -0.042 0.000 1.148 6 T CB -0.338 68.500 68.868 -0.050 0.000 0.863 6 T HN 0.886 nan 8.240 nan 0.000 0.436 7 A N 1.082 123.887 122.820 -0.025 0.000 1.873 7 A HA -0.059 4.274 4.320 0.020 0.000 0.215 7 A C 2.607 180.187 177.584 -0.008 0.000 1.186 7 A CA 1.983 54.009 52.037 -0.018 0.000 0.616 7 A CB -1.115 17.876 19.000 -0.015 0.000 0.823 7 A HN 0.430 nan 8.150 nan 0.000 0.442 8 S N -0.410 115.287 115.700 -0.006 0.000 2.382 8 S HA -0.191 4.292 4.470 0.020 0.000 0.228 8 S C 1.942 176.548 174.600 0.010 0.000 1.027 8 S CA 1.618 59.819 58.200 0.002 0.000 0.991 8 S CB -0.477 62.723 63.200 -0.001 0.000 0.823 8 S HN 0.696 nan 8.310 nan 0.000 0.469 9 D N 0.409 120.811 120.400 0.004 0.000 2.097 9 D HA -0.125 4.527 4.640 0.020 0.000 0.197 9 D C 2.058 178.390 176.300 0.054 0.000 0.984 9 D CA 1.084 55.092 54.000 0.013 0.000 0.826 9 D CB -0.272 40.519 40.800 -0.015 0.000 0.973 9 D HN 0.414 nan 8.370 nan 0.000 0.460 10 L N 1.107 122.353 121.223 0.039 0.000 2.072 10 L HA 0.071 4.423 4.340 0.020 0.000 0.205 10 L C 2.549 179.458 176.870 0.066 0.000 1.079 10 L CA 1.848 56.730 54.840 0.071 0.000 0.752 10 L CB -0.973 41.086 42.059 -0.000 0.000 0.906 10 L HN 0.086 nan 8.230 nan 0.000 0.436 11 A N -1.475 121.365 122.820 0.033 0.000 1.883 11 A HA -0.241 4.091 4.320 0.020 0.000 0.217 11 A C 2.268 179.878 177.584 0.044 0.000 1.186 11 A CA 2.473 54.524 52.037 0.024 0.000 0.624 11 A CB -1.232 17.776 19.000 0.014 0.000 0.822 11 A HN 0.491 nan 8.150 nan 0.000 0.444 12 T N -1.421 113.170 114.554 0.061 0.000 2.746 12 T HA -0.166 4.196 4.350 0.020 0.000 0.267 12 T C 1.848 176.630 174.700 0.137 0.000 1.039 12 T CA 1.610 63.755 62.100 0.075 0.000 1.142 12 T CB -0.435 68.468 68.868 0.057 0.000 0.866 12 T HN 0.545 nan 8.240 nan 0.000 0.444 13 Y N 2.229 122.532 120.300 0.006 0.000 2.114 13 Y HA -0.160 4.401 4.550 0.018 0.000 0.284 13 Y C 2.426 178.344 175.900 0.030 0.000 1.143 13 Y CA 1.253 59.365 58.100 0.019 0.000 1.135 13 Y CB -0.948 37.523 38.460 0.019 0.000 0.980 13 Y HN 0.279 nan 8.280 nan 0.000 0.499 14 Q N -0.106 119.656 119.800 -0.064 0.000 2.096 14 Q HA -0.210 4.142 4.340 0.020 0.000 0.204 14 Q C 1.985 177.956 176.000 -0.047 0.000 0.982 14 Q CA 1.607 57.325 55.803 -0.143 0.000 0.850 14 Q CB -0.231 28.450 28.738 -0.095 0.000 0.901 14 Q HN 0.470 nan 8.270 nan 0.000 0.422 15 N N 0.720 119.423 118.700 0.004 0.000 2.120 15 N HA -0.153 4.599 4.740 0.020 0.000 0.188 15 N C 1.468 176.994 175.510 0.027 0.000 1.024 15 N CA 1.164 54.223 53.050 0.015 0.000 0.852 15 N CB -0.093 38.408 38.487 0.023 0.000 1.003 15 N HN 0.360 nan 8.380 nan 0.000 0.424 16 E N 0.320 120.553 120.200 0.056 0.000 2.077 16 E HA -0.091 4.271 4.350 0.020 0.000 0.193 16 E C 1.980 178.613 176.600 0.055 0.000 0.989 16 E CA 0.778 57.220 56.400 0.069 0.000 0.800 16 E CB 0.020 29.790 29.700 0.117 0.000 0.746 16 E HN 0.053 nan 8.360 nan 0.000 0.452 17 V N 2.211 122.148 119.914 0.038 0.000 2.295 17 V HA -0.279 3.853 4.120 0.020 0.000 0.246 17 V C 1.866 177.960 176.094 -0.001 0.000 1.049 17 V CA 1.781 64.084 62.300 0.004 0.000 1.024 17 V CB -0.575 31.195 31.823 -0.088 0.000 0.648 17 V HN 0.263 nan 8.190 nan 0.000 0.447 18 N N 0.321 119.016 118.700 -0.008 0.000 2.037 18 N HA -0.212 4.540 4.740 0.020 0.000 0.196 18 N C 1.803 177.318 175.510 0.009 0.000 1.034 18 N CA 1.857 54.907 53.050 -0.001 0.000 0.861 18 N CB -0.394 38.093 38.487 -0.001 0.000 1.039 18 N HN 0.608 nan 8.380 nan 0.000 0.427 19 E N 0.218 120.427 120.200 0.014 0.000 2.077 19 E HA -0.217 4.145 4.350 0.020 0.000 0.193 19 E C 1.925 178.535 176.600 0.018 0.000 0.989 19 E CA 0.900 57.309 56.400 0.016 0.000 0.800 19 E CB -0.100 29.611 29.700 0.019 0.000 0.746 19 E HN 0.268 nan 8.360 nan 0.000 0.452 20 Q N 1.089 120.902 119.800 0.022 0.000 2.084 20 Q HA -0.109 4.243 4.340 0.020 0.000 0.202 20 Q C 1.959 177.970 176.000 0.019 0.000 0.978 20 Q CA 1.231 57.047 55.803 0.021 0.000 0.844 20 Q CB -0.167 28.588 28.738 0.029 0.000 0.898 20 Q HN 0.299 nan 8.270 nan 0.000 0.426 21 I N -0.048 120.533 120.570 0.018 0.000 2.226 21 I HA -0.284 3.899 4.170 0.020 0.000 0.245 21 I C 2.184 178.311 176.117 0.016 0.000 1.100 21 I CA 0.944 62.254 61.300 0.017 0.000 1.374 21 I CB -0.536 37.473 38.000 0.016 0.000 1.057 21 I HN 0.277 nan 8.210 nan 0.000 0.413 22 A N 0.947 123.775 122.820 0.014 0.000 1.883 22 A HA -0.267 4.065 4.320 0.020 0.000 0.217 22 A C 2.317 179.913 177.584 0.019 0.000 1.186 22 A CA 1.895 53.940 52.037 0.013 0.000 0.624 22 A CB -0.531 18.475 19.000 0.011 0.000 0.822 22 A HN 0.329 nan 8.150 nan 0.000 0.444 23 K N -0.513 119.900 120.400 0.021 0.000 2.063 23 K HA -0.156 4.176 4.320 0.020 0.000 0.208 23 K C 1.844 178.473 176.600 0.048 0.000 1.048 23 K CA 1.463 57.768 56.287 0.029 0.000 0.928 23 K CB -0.258 32.253 32.500 0.018 0.000 0.713 23 K HN 0.418 nan 8.250 nan 0.000 0.442 24 N N 1.121 119.843 118.700 0.037 0.000 2.104 24 N HA -0.185 4.567 4.740 0.020 0.000 0.190 24 N C 1.606 177.157 175.510 0.067 0.000 1.024 24 N CA 1.253 54.333 53.050 0.051 0.000 0.853 24 N CB -0.128 38.375 38.487 0.026 0.000 1.008 24 N HN 0.194 nan 8.380 nan 0.000 0.424 25 K N 0.675 121.095 120.400 0.033 0.000 2.025 25 K HA 0.037 4.369 4.320 0.020 0.000 0.207 25 K C 1.942 178.547 176.600 0.008 0.000 1.049 25 K CA 1.160 57.453 56.287 0.011 0.000 0.933 25 K CB -0.141 32.358 32.500 -0.001 0.000 0.714 25 K HN 0.093 nan 8.250 nan 0.000 0.438 26 A N 0.564 123.398 122.820 0.022 0.000 1.908 26 A HA -0.255 4.077 4.320 0.020 0.000 0.218 26 A C 1.979 179.577 177.584 0.024 0.000 1.181 26 A CA 2.113 54.160 52.037 0.017 0.000 0.627 26 A CB -1.032 17.984 19.000 0.026 0.000 0.818 26 A HN 0.642 nan 8.150 nan 0.000 0.445 27 H N -0.028 119.031 119.070 -0.019 0.000 2.319 27 H HA -0.049 4.519 4.556 0.020 0.000 0.299 27 H C 1.737 177.051 175.328 -0.024 0.000 1.092 27 H CA 2.056 58.094 56.048 -0.017 0.000 1.302 27 H CB -0.325 29.429 29.762 -0.014 0.000 1.373 27 H HN 0.369 nan 8.280 nan 0.000 0.497 28 L N 0.130 121.273 121.223 -0.135 0.000 2.046 28 L HA -0.163 4.190 4.340 0.020 0.000 0.208 28 L C 2.413 179.166 176.870 -0.195 0.000 1.077 28 L CA 1.772 56.499 54.840 -0.187 0.000 0.747 28 L CB -0.460 41.549 42.059 -0.084 0.000 0.896 28 L HN 0.437 nan 8.230 nan 0.000 0.432 29 E N -0.182 119.939 120.200 -0.133 0.000 2.209 29 E HA -0.205 4.157 4.350 0.020 0.000 0.196 29 E C 2.192 178.715 176.600 -0.128 0.000 0.993 29 E CA 1.440 57.772 56.400 -0.113 0.000 0.819 29 E CB -0.072 29.584 29.700 -0.072 0.000 0.745 29 E HN 0.523 nan 8.360 nan 0.000 0.477 30 S N 0.270 115.874 115.700 -0.160 0.000 2.522 30 S HA 0.003 4.485 4.470 0.020 0.000 0.227 30 S C 0.864 175.365 174.600 -0.166 0.000 0.986 30 S CA -0.119 57.996 58.200 -0.142 0.000 0.929 30 S CB -0.228 62.901 63.200 -0.117 0.000 0.769 30 S HN 0.043 nan 8.310 nan 0.000 0.529 31 L N 2.433 123.515 121.223 -0.234 0.000 2.416 31 L HA 0.300 4.652 4.340 0.020 0.000 0.272 31 L C 1.396 178.133 176.870 -0.222 0.000 1.161 31 L CA 0.166 54.865 54.840 -0.235 0.000 0.845 31 L CB 0.901 42.761 42.059 -0.332 0.000 1.119 31 L HN 0.391 nan 8.230 nan 0.000 0.464 32 T N -3.173 111.278 114.554 -0.172 0.000 3.058 32 T HA 0.129 4.492 4.350 0.020 0.000 0.278 32 T C 0.259 174.897 174.700 -0.105 0.000 0.974 32 T CA -0.483 61.539 62.100 -0.130 0.000 0.893 32 T CB -0.359 68.473 68.868 -0.059 0.000 1.138 32 T HN 0.674 nan 8.240 nan 0.000 0.529 33 H N 0.643 119.687 119.070 -0.043 0.000 2.615 33 H HA 0.611 5.179 4.556 0.020 0.000 0.363 33 H C -2.972 172.338 175.328 -0.030 0.000 1.148 33 H CA -2.325 53.705 56.048 -0.031 0.000 1.401 33 H CB -0.727 29.021 29.762 -0.024 0.000 1.461 33 H HN -0.084 nan 8.280 nan 0.000 0.588 34 P HA 0.013 nan 4.420 nan 0.000 0.263 34 P C 0.937 178.319 177.300 0.137 0.000 1.175 34 P CA 1.971 65.118 63.100 0.078 0.000 0.761 34 P CB 0.463 32.203 31.700 0.066 0.000 0.794 35 G N 2.341 111.163 108.800 0.037 0.000 2.162 35 G HA2 -0.297 3.675 3.960 0.020 0.000 0.260 35 G HA3 -0.297 3.675 3.960 0.020 0.000 0.260 35 G C 0.937 175.833 174.900 -0.005 0.000 0.976 35 G CA 0.496 45.625 45.100 0.049 0.000 0.655 35 G HN 0.629 nan 8.290 nan 0.000 0.533 36 S N -1.161 114.421 115.700 -0.196 0.000 2.603 36 S HA 0.384 4.867 4.470 0.020 0.000 0.220 36 S C 0.713 175.184 174.600 -0.215 0.000 0.967 36 S CA 0.875 58.862 58.200 -0.356 0.000 0.920 36 S CB 0.395 63.122 63.200 -0.788 0.000 0.773 36 S HN 0.600 nan 8.310 nan 0.000 0.529 37 K N 0.873 121.180 120.400 -0.155 0.000 2.427 37 K HA 0.519 4.851 4.320 0.020 0.000 0.252 37 K C -1.340 175.161 176.600 -0.164 0.000 0.931 37 K CA -0.809 55.385 56.287 -0.156 0.000 0.793 37 K CB 2.554 34.966 32.500 -0.146 0.000 1.211 37 K HN -0.070 nan 8.250 nan 0.000 0.426 38 V N 2.517 122.282 119.914 -0.247 0.000 2.529 38 V HA -0.021 4.112 4.120 0.020 0.000 0.292 38 V C 1.185 177.054 176.094 -0.375 0.000 1.028 38 V CA 0.631 62.670 62.300 -0.436 0.000 1.074 38 V CB 0.741 32.164 31.823 -0.668 0.000 0.958 38 V HN 1.024 nan 8.190 nan 0.000 0.481 39 T N 1.501 115.892 114.554 -0.273 0.000 3.174 39 T HA 0.332 4.694 4.350 0.020 0.000 0.269 39 T C -0.227 174.467 174.700 -0.011 0.000 1.017 39 T CA -0.285 61.752 62.100 -0.106 0.000 0.899 39 T CB -0.406 68.453 68.868 -0.014 0.000 1.077 39 T HN 0.416 nan 8.240 nan 0.000 0.552 40 F N -0.007 119.919 119.950 -0.041 0.000 2.577 40 F HA 0.893 5.432 4.527 0.019 0.000 0.318 40 F C -2.970 172.801 175.800 -0.047 0.000 1.065 40 F CA -3.255 54.719 58.000 -0.043 0.000 0.929 40 F CB 0.289 39.246 39.000 -0.071 0.000 1.237 40 F HN -0.251 nan 8.300 nan 0.000 0.468 41 P HA 0.348 nan 4.420 nan 0.000 0.274 41 P C -0.805 176.625 177.300 0.217 0.000 1.231 41 P CA -0.184 62.996 63.100 0.135 0.000 0.790 41 P CB 1.479 33.254 31.700 0.126 0.000 0.951 42 I N 0.991 121.636 120.570 0.126 0.000 2.562 42 I HA 0.161 4.343 4.170 0.020 0.000 0.301 42 I C 0.421 176.636 176.117 0.163 0.000 1.003 42 I CA -0.330 61.064 61.300 0.157 0.000 1.127 42 I CB 0.936 38.973 38.000 0.061 0.000 1.304 42 I HN 0.509 nan 8.210 nan 0.000 0.446 43 D N 2.720 123.253 120.400 0.223 0.000 2.800 43 D HA -0.146 4.506 4.640 0.020 0.000 0.232 43 D C 0.440 176.828 176.300 0.146 0.000 1.137 43 D CA 0.718 54.832 54.000 0.190 0.000 0.718 43 D CB -0.352 40.556 40.800 0.179 0.000 1.084 43 D HN 0.518 nan 8.370 nan 0.000 0.432 54 N N 1.156 119.845 118.700 -0.018 0.000 3.167 54 N HA 0.059 4.812 4.740 0.020 0.000 0.318 54 N C -0.445 175.058 175.510 -0.012 0.000 1.268 54 N CA 0.009 53.050 53.050 -0.016 0.000 1.197 54 N CB -1.044 37.440 38.487 -0.004 0.000 1.464 54 N HN 0.312 nan 8.380 nan 0.000 0.555 55 L N 1.481 122.687 121.223 -0.027 0.000 2.513 55 L HA 0.065 4.417 4.340 0.020 0.000 0.272 55 L C 0.018 176.879 176.870 -0.015 0.000 1.187 55 L CA 0.580 55.404 54.840 -0.028 0.000 0.895 55 L CB 0.326 42.352 42.059 -0.055 0.000 1.147 55 L HN 0.149 nan 8.230 nan 0.000 0.483 56 K N 4.353 124.764 120.400 0.019 0.000 2.274 56 K HA 0.623 4.955 4.320 0.020 0.000 0.262 56 K C -1.365 175.272 176.600 0.061 0.000 0.961 56 K CA -0.737 55.599 56.287 0.082 0.000 0.833 56 K CB 2.012 34.615 32.500 0.172 0.000 1.102 56 K HN 0.362 nan 8.250 nan 0.000 0.436 57 V N 3.963 123.896 119.914 0.032 0.000 2.588 57 V HA 0.377 4.509 4.120 0.020 0.000 0.304 57 V C -1.052 175.021 176.094 -0.035 0.000 1.042 57 V CA -0.868 61.357 62.300 -0.124 0.000 0.877 57 V CB 1.401 32.927 31.823 -0.494 0.000 0.996 57 V HN 0.673 nan 8.190 nan 0.000 0.425 58 F N 4.793 124.709 119.950 -0.056 0.000 2.361 58 F HA 0.629 5.167 4.527 0.018 0.000 0.364 58 F C -0.512 175.319 175.800 0.052 0.000 1.117 58 F CA -0.683 57.364 58.000 0.078 0.000 1.071 58 F CB 0.712 39.792 39.000 0.134 0.000 1.188 58 F HN 0.380 nan 8.300 nan 0.000 0.464 59 F N 5.754 126.075 119.950 0.618 0.000 2.410 59 F HA 0.372 4.914 4.527 0.025 0.000 0.348 59 F C -0.668 175.494 175.800 0.603 0.000 1.106 59 F CA -0.394 57.992 58.000 0.643 0.000 1.163 59 F CB 0.671 39.954 39.000 0.472 0.000 1.129 59 F HN 0.232 nan 8.300 nan 0.000 0.516 60 F N 1.628 122.021 119.950 0.738 0.000 2.477 60 F HA 0.239 4.778 4.527 0.019 0.000 0.335 60 F C 0.171 176.183 175.800 0.353 0.000 1.130 60 F CA -1.134 57.155 58.000 0.482 0.000 0.948 60 F CB 1.216 40.395 39.000 0.298 0.000 1.154 60 F HN 0.367 nan 8.300 nan 0.000 0.439 61 D N 2.450 123.089 120.400 0.398 0.000 2.382 61 D HA 0.186 4.838 4.640 0.020 0.000 0.240 61 D C 0.674 177.046 176.300 0.120 0.000 1.146 61 D CA 0.514 54.627 54.000 0.188 0.000 0.897 61 D CB 0.894 41.728 40.800 0.057 0.000 1.197 61 D HN 0.467 nan 8.370 nan 0.000 0.432 62 I N 0.329 120.907 120.570 0.014 0.000 3.098 62 I HA 0.028 4.210 4.170 0.020 0.000 0.241 62 I C 0.409 176.431 176.117 -0.157 0.000 1.081 62 I CA -0.200 61.080 61.300 -0.034 0.000 1.487 62 I CB -0.116 37.869 38.000 -0.025 0.000 1.366 62 I HN 0.295 nan 8.210 nan 0.000 0.463 63 D N 3.508 123.817 120.400 -0.153 0.000 2.450 63 D HA -0.022 4.631 4.640 0.020 0.000 0.247 63 D C -0.045 175.983 176.300 -0.453 0.000 1.162 63 D CA 0.615 54.438 54.000 -0.295 0.000 0.879 63 D CB 0.331 41.150 40.800 0.031 0.000 1.163 63 D HN 0.315 nan 8.370 nan 0.000 0.472 64 N N 0.738 118.876 118.700 -0.937 0.000 2.828 64 N HA -0.220 4.532 4.740 0.020 0.000 0.248 64 N C 0.545 175.874 175.510 -0.301 0.000 1.044 64 N CA 0.707 53.477 53.050 -0.467 0.000 0.851 64 N CB -1.593 36.783 38.487 -0.184 0.000 1.136 64 N HN 0.539 nan 8.380 nan 0.000 0.572 65 C N -0.294 118.806 119.300 -0.334 0.000 2.756 65 C HA 0.321 4.793 4.460 0.020 0.000 0.318 65 C C 2.379 177.338 174.990 -0.053 0.000 1.888 65 C CA 0.106 59.053 59.018 -0.119 0.000 2.168 65 C CB -0.523 27.194 27.740 -0.039 0.000 1.758 65 C HN 0.389 nan 8.230 nan 0.000 0.722 66 L N 1.172 122.364 121.223 -0.052 0.000 2.465 66 L HA 0.111 4.463 4.340 0.020 0.000 0.224 66 L C 0.144 177.085 176.870 0.119 0.000 1.145 66 L CA 0.708 55.585 54.840 0.061 0.000 0.834 66 L CB -0.541 41.572 42.059 0.090 0.000 0.944 66 L HN 0.651 nan 8.230 nan 0.000 0.451 67 Y N -1.545 118.795 120.300 0.068 0.000 2.553 67 Y HA 0.516 5.078 4.550 0.020 0.000 0.347 67 Y C -0.383 175.558 175.900 0.068 0.000 1.019 67 Y CA -2.477 55.660 58.100 0.061 0.000 1.032 67 Y CB 0.566 39.060 38.460 0.056 0.000 1.284 67 Y HN -0.086 nan 8.280 nan 0.000 0.466 68 K N 1.091 121.650 120.400 0.264 0.000 2.270 68 K HA 0.351 4.683 4.320 0.020 0.000 0.276 68 K C 0.122 176.887 176.600 0.274 0.000 1.023 68 K CA -0.482 55.908 56.287 0.171 0.000 0.955 68 K CB 1.301 33.874 32.500 0.122 0.000 0.975 68 K HN 0.696 nan 8.250 nan 0.000 0.471 69 S N 1.493 117.297 115.700 0.173 0.000 2.593 69 S HA -0.075 4.407 4.470 0.020 0.000 0.300 69 S C -0.221 174.540 174.600 0.269 0.000 1.267 69 S CA -0.149 58.200 58.200 0.247 0.000 1.065 69 S CB -0.005 63.294 63.200 0.166 0.000 0.807 69 S HN 0.633 nan 8.310 nan 0.000 0.499 70 S N 3.168 119.069 115.700 0.335 0.000 2.498 70 S HA 0.409 4.891 4.470 0.020 0.000 0.317 70 S C 1.304 176.010 174.600 0.177 0.000 1.090 70 S CA -0.186 58.146 58.200 0.219 0.000 1.089 70 S CB 1.166 64.474 63.200 0.181 0.000 0.997 70 S HN 0.932 nan 8.310 nan 0.000 0.470 71 T N 3.101 117.716 114.554 0.102 0.000 2.915 71 T HA -0.069 4.294 4.350 0.020 0.000 0.269 71 T C 1.745 176.481 174.700 0.060 0.000 1.071 71 T CA 0.758 62.888 62.100 0.050 0.000 1.132 71 T CB -0.262 68.612 68.868 0.010 0.000 0.878 71 T HN 0.623 nan 8.240 nan 0.000 0.479 72 R N 0.740 121.272 120.500 0.053 0.000 2.081 72 R HA 0.085 4.437 4.340 0.020 0.000 0.235 72 R C 2.381 178.698 176.300 0.028 0.000 1.131 72 R CA 1.477 57.597 56.100 0.034 0.000 0.960 72 R CB -0.526 29.788 30.300 0.023 0.000 0.856 72 R HN 0.489 nan 8.270 nan 0.000 0.436 73 I N -0.313 120.291 120.570 0.057 0.000 2.202 73 I HA -0.313 3.869 4.170 0.020 0.000 0.242 73 I C 2.577 178.679 176.117 -0.025 0.000 1.091 73 I CA 1.435 62.779 61.300 0.073 0.000 1.368 73 I CB -0.678 37.437 38.000 0.191 0.000 1.058 73 I HN 0.401 nan 8.210 nan 0.000 0.410 74 H N 1.593 120.494 119.070 -0.283 0.000 2.321 74 H HA -0.245 4.320 4.556 0.016 0.000 0.295 74 H C 1.588 176.739 175.328 -0.296 0.000 1.102 74 H CA 2.461 58.116 56.048 -0.655 0.000 1.266 74 H CB -0.124 29.118 29.762 -0.867 0.000 1.363 74 H HN 0.314 nan 8.280 nan 0.000 0.492 75 D N 0.625 120.976 120.400 -0.082 0.000 2.117 75 D HA -0.089 4.564 4.640 0.020 0.000 0.198 75 D C 2.754 178.993 176.300 -0.102 0.000 0.982 75 D CA 0.652 54.612 54.000 -0.066 0.000 0.828 75 D CB -0.395 40.427 40.800 0.037 0.000 0.967 75 D HN 0.365 nan 8.370 nan 0.000 0.464 76 L N -0.121 121.065 121.223 -0.062 0.000 2.046 76 L HA -0.168 4.184 4.340 0.020 0.000 0.208 76 L C 2.395 179.236 176.870 -0.048 0.000 1.077 76 L CA 0.778 55.598 54.840 -0.034 0.000 0.747 76 L CB -0.249 41.809 42.059 -0.003 0.000 0.896 76 L HN 0.053 nan 8.230 nan 0.000 0.432 77 M N -0.360 119.195 119.600 -0.074 0.000 2.117 77 M HA -0.257 4.236 4.480 0.020 0.000 0.262 77 M C 2.268 178.495 176.300 -0.123 0.000 1.065 77 M CA 1.775 57.041 55.300 -0.057 0.000 1.114 77 M CB -0.319 32.280 32.600 -0.002 0.000 1.361 77 M HN 0.137 nan 8.290 nan 0.000 0.408 78 Q N -0.442 119.206 119.800 -0.253 0.000 2.061 78 Q HA -0.279 4.073 4.340 0.020 0.000 0.204 78 Q C 1.980 177.926 176.000 -0.090 0.000 0.984 78 Q CA 2.246 57.917 55.803 -0.220 0.000 0.846 78 Q CB -0.138 28.402 28.738 -0.329 0.000 0.902 78 Q HN 0.684 nan 8.270 nan 0.000 0.421 79 Q N -0.538 119.221 119.800 -0.069 0.000 2.096 79 Q HA -0.141 4.211 4.340 0.020 0.000 0.204 79 Q C 2.274 178.272 176.000 -0.004 0.000 0.982 79 Q CA 1.734 57.522 55.803 -0.024 0.000 0.850 79 Q CB -0.014 28.713 28.738 -0.018 0.000 0.901 79 Q HN 0.257 nan 8.270 nan 0.000 0.422 80 S N 0.605 116.302 115.700 -0.006 0.000 2.368 80 S HA -0.072 4.410 4.470 0.020 0.000 0.224 80 S C 1.951 176.573 174.600 0.037 0.000 1.029 80 S CA 0.841 59.054 58.200 0.023 0.000 0.988 80 S CB -0.143 63.059 63.200 0.004 0.000 0.838 80 S HN 0.268 nan 8.310 nan 0.000 0.462 81 I N 1.065 121.632 120.570 -0.005 0.000 2.226 81 I HA -0.175 4.007 4.170 0.020 0.000 0.245 81 I C 2.283 178.513 176.117 0.188 0.000 1.100 81 I CA 0.732 62.062 61.300 0.050 0.000 1.374 81 I CB -0.306 37.699 38.000 0.007 0.000 1.057 81 I HN 0.229 nan 8.210 nan 0.000 0.413 82 L N 0.990 122.285 121.223 0.119 0.000 2.012 82 L HA -0.239 4.113 4.340 0.020 0.000 0.210 82 L C 2.629 179.600 176.870 0.168 0.000 1.073 82 L CA 1.880 56.824 54.840 0.173 0.000 0.748 82 L CB -0.571 41.543 42.059 0.091 0.000 0.891 82 L HN 0.074 nan 8.230 nan 0.000 0.431 83 R N -1.814 118.715 120.500 0.049 0.000 2.092 83 R HA -0.206 4.147 4.340 0.020 0.000 0.231 83 R C 2.296 178.549 176.300 -0.078 0.000 1.119 83 R CA 1.746 57.757 56.100 -0.150 0.000 0.970 83 R CB -0.450 29.640 30.300 -0.350 0.000 0.864 83 R HN 0.445 nan 8.270 nan 0.000 0.440 84 F N 0.061 120.052 119.950 0.069 0.000 2.113 84 F HA -0.202 4.340 4.527 0.026 0.000 0.297 84 F C 1.843 177.855 175.800 0.354 0.000 1.103 84 F CA 1.434 59.597 58.000 0.272 0.000 1.248 84 F CB -0.438 38.628 39.000 0.110 0.000 0.999 84 F HN 0.029 nan 8.300 nan 0.000 0.475 85 F N 1.547 121.674 119.950 0.295 0.000 2.126 85 F HA -0.248 4.295 4.527 0.026 0.000 0.299 85 F C 2.344 178.186 175.800 0.071 0.000 1.096 85 F CA 2.061 60.175 58.000 0.190 0.000 1.255 85 F CB -0.961 38.137 39.000 0.164 0.000 0.997 85 F HN 0.095 nan 8.300 nan 0.000 0.479 86 Q N -0.868 118.857 119.800 -0.125 0.000 2.226 86 Q HA -0.133 4.219 4.340 0.020 0.000 0.204 86 Q C 1.749 177.596 176.000 -0.255 0.000 0.975 86 Q CA 1.887 57.521 55.803 -0.282 0.000 0.866 86 Q CB -0.275 28.373 28.738 -0.150 0.000 0.915 86 Q HN 0.582 nan 8.270 nan 0.000 0.440 87 T N -3.942 110.500 114.554 -0.186 0.000 3.054 87 T HA 0.096 4.458 4.350 0.020 0.000 0.255 87 T C -0.179 174.200 174.700 -0.534 0.000 1.035 87 T CA -0.203 61.735 62.100 -0.270 0.000 0.941 87 T CB 0.145 68.916 68.868 -0.160 0.000 1.026 87 T HN 0.096 nan 8.240 nan 0.000 0.533 88 H N 0.565 119.448 119.070 -0.310 0.000 2.991 88 H HA 0.482 5.053 4.556 0.024 0.000 0.304 88 H C 0.594 175.832 175.328 -0.150 0.000 1.040 88 H CA -0.723 55.161 56.048 -0.273 0.000 1.410 88 H CB 1.100 30.566 29.762 -0.494 0.000 1.529 88 H HN -0.003 nan 8.280 nan 0.000 0.509 89 L N 1.319 122.505 121.223 -0.062 0.000 2.456 89 L HA -0.063 4.289 4.340 0.020 0.000 0.224 89 L C 1.759 178.651 176.870 0.037 0.000 1.148 89 L CA 1.001 55.812 54.840 -0.047 0.000 0.825 89 L CB -0.093 41.928 42.059 -0.063 0.000 0.937 89 L HN 0.463 nan 8.230 nan 0.000 0.450 90 K N -0.000 120.455 120.400 0.093 0.000 2.296 90 K HA 0.021 4.353 4.320 0.020 0.000 0.200 90 K C 0.361 177.057 176.600 0.160 0.000 1.048 90 K CA 0.354 56.713 56.287 0.121 0.000 0.966 90 K CB 0.103 32.685 32.500 0.137 0.000 0.754 90 K HN 0.140 nan 8.250 nan 0.000 0.466 91 L N 1.863 123.223 121.223 0.228 0.000 2.331 91 L HA 0.031 4.383 4.340 0.020 0.000 0.278 91 L C 0.545 177.624 176.870 0.347 0.000 1.106 91 L CA -0.165 54.855 54.840 0.300 0.000 0.824 91 L CB 1.274 43.608 42.059 0.458 0.000 1.142 91 L HN 0.034 nan 8.230 nan 0.000 0.443 92 S N 2.816 118.663 115.700 0.245 0.000 2.617 92 S HA 0.378 4.861 4.470 0.020 0.000 0.269 92 S C -1.860 172.878 174.600 0.230 0.000 1.292 92 S CA -1.092 57.246 58.200 0.230 0.000 1.010 92 S CB 0.951 64.222 63.200 0.118 0.000 0.944 92 S HN 0.439 nan 8.310 nan 0.000 0.536 93 P HA -0.131 nan 4.420 nan 0.000 0.216 93 P C 1.417 178.668 177.300 -0.083 0.000 1.153 93 P CA 1.385 64.470 63.100 -0.024 0.000 0.858 93 P CB 0.049 31.806 31.700 0.094 0.000 0.789 94 E N -0.155 120.049 120.200 0.007 0.000 2.106 94 E HA -0.188 4.175 4.350 0.020 0.000 0.192 94 E C 1.596 178.219 176.600 0.038 0.000 0.984 94 E CA 1.429 57.851 56.400 0.036 0.000 0.806 94 E CB -0.971 28.752 29.700 0.038 0.000 0.750 94 E HN 0.124 nan 8.360 nan 0.000 0.458 95 D N 0.173 120.586 120.400 0.022 0.000 2.116 95 D HA -0.213 4.439 4.640 0.020 0.000 0.193 95 D C 1.788 178.070 176.300 -0.029 0.000 0.998 95 D CA 1.881 55.892 54.000 0.017 0.000 0.836 95 D CB -0.570 40.267 40.800 0.060 0.000 0.951 95 D HN 0.346 nan 8.370 nan 0.000 0.449 96 A N 0.321 123.060 122.820 -0.135 0.000 1.873 96 A HA -0.225 4.107 4.320 0.020 0.000 0.215 96 A C 2.071 179.575 177.584 -0.134 0.000 1.186 96 A CA 2.031 53.924 52.037 -0.240 0.000 0.616 96 A CB -0.971 17.541 19.000 -0.813 0.000 0.823 96 A HN 0.329 nan 8.150 nan 0.000 0.442 97 H N -0.037 118.919 119.070 -0.189 0.000 2.319 97 H HA -0.121 4.449 4.556 0.025 0.000 0.297 97 H C 1.815 177.128 175.328 -0.026 0.000 1.097 97 H CA 2.231 58.224 56.048 -0.091 0.000 1.285 97 H CB -0.316 29.405 29.762 -0.068 0.000 1.368 97 H HN 0.125 nan 8.280 nan 0.000 0.495 98 V N 0.548 120.424 119.914 -0.064 0.000 2.343 98 V HA -0.239 3.893 4.120 0.020 0.000 0.247 98 V C 2.767 178.825 176.094 -0.060 0.000 1.051 98 V CA 1.775 64.025 62.300 -0.084 0.000 1.036 98 V CB -0.660 31.162 31.823 -0.002 0.000 0.654 98 V HN 0.402 nan 8.190 nan 0.000 0.451 99 L N 0.192 121.394 121.223 -0.034 0.000 2.042 99 L HA -0.192 4.160 4.340 0.020 0.000 0.210 99 L C 2.498 179.394 176.870 0.043 0.000 1.076 99 L CA 1.493 56.343 54.840 0.016 0.000 0.749 99 L CB -0.772 41.290 42.059 0.005 0.000 0.893 99 L HN 0.387 nan 8.230 nan 0.000 0.432 100 N N 0.241 118.920 118.700 -0.035 0.000 2.137 100 N HA -0.184 4.569 4.740 0.020 0.000 0.190 100 N C 1.512 177.052 175.510 0.050 0.000 1.017 100 N CA 1.268 54.278 53.050 -0.066 0.000 0.859 100 N CB -0.430 37.996 38.487 -0.102 0.000 1.002 100 N HN 0.383 nan 8.380 nan 0.000 0.428 101 N N -0.594 118.130 118.700 0.039 0.000 2.395 101 N HA -0.004 4.748 4.740 0.020 0.000 0.175 101 N C 1.525 177.173 175.510 0.230 0.000 1.029 101 N CA 0.898 54.036 53.050 0.148 0.000 0.897 101 N CB 0.107 38.569 38.487 -0.042 0.000 0.991 101 N HN 0.350 nan 8.380 nan 0.000 0.441 102 S N -1.504 114.278 115.700 0.137 0.000 2.575 102 S HA 0.065 4.547 4.470 0.020 0.000 0.230 102 S C 1.820 176.408 174.600 -0.020 0.000 1.062 102 S CA -0.453 57.765 58.200 0.030 0.000 0.913 102 S CB -0.400 62.799 63.200 -0.002 0.000 0.837 102 S HN 0.214 nan 8.310 nan 0.000 0.487 103 Y N 3.102 123.374 120.300 -0.046 0.000 2.181 103 Y HA -0.140 4.411 4.550 0.001 0.000 0.288 103 Y C 2.128 177.744 175.900 -0.474 0.000 1.146 103 Y CA 1.865 59.846 58.100 -0.198 0.000 1.164 103 Y CB -0.660 37.748 38.460 -0.087 0.000 0.982 103 Y HN 0.545 nan 8.280 nan 0.000 0.515 104 Y N -0.746 119.322 120.300 -0.387 0.000 2.578 104 Y HA 0.195 4.760 4.550 0.025 0.000 0.297 104 Y C 1.418 177.219 175.900 -0.165 0.000 1.176 104 Y CA 0.253 58.118 58.100 -0.390 0.000 1.315 104 Y CB -0.617 37.848 38.460 0.008 0.000 1.031 104 Y HN 0.000 nan 8.280 nan 0.000 0.524 105 K N -0.263 119.716 120.400 -0.700 0.000 2.329 105 K HA 0.095 4.427 4.320 0.020 0.000 0.198 105 K C 1.078 177.550 176.600 -0.213 0.000 1.085 105 K CA 0.637 56.636 56.287 -0.479 0.000 0.961 105 K CB 0.374 32.573 32.500 -0.501 0.000 0.971 105 K HN 0.148 nan 8.250 nan 0.000 0.502 106 E N -0.432 119.610 120.200 -0.263 0.000 2.539 106 E HA 0.110 4.472 4.350 0.020 0.000 0.215 106 E C -0.129 176.409 176.600 -0.104 0.000 0.965 106 E CA -0.289 56.029 56.400 -0.136 0.000 1.019 106 E CB 0.270 29.901 29.700 -0.115 0.000 1.059 106 E HN 0.114 nan 8.360 nan 0.000 0.496 107 Y N 0.605 120.653 120.300 -0.420 0.000 2.831 107 Y HA -0.434 4.130 4.550 0.023 0.000 0.469 107 Y C 2.055 177.916 175.900 -0.064 0.000 1.152 107 Y CA 1.477 59.251 58.100 -0.544 0.000 2.680 107 Y CB -1.755 36.483 38.460 -0.371 0.000 1.183 107 Y HN 0.233 nan 8.280 nan 0.000 0.623 108 G N -0.431 108.546 108.800 0.295 0.000 2.475 108 G HA2 -0.221 3.752 3.960 0.020 0.000 0.220 108 G HA3 -0.221 3.752 3.960 0.020 0.000 0.220 108 G C 1.399 176.300 174.900 0.002 0.000 1.125 108 G CA 1.365 46.548 45.100 0.137 0.000 0.755 108 G HN 0.485 nan 8.290 nan 0.000 0.565 109 L N 1.219 122.440 121.223 -0.003 0.000 2.083 109 L HA 0.179 4.531 4.340 0.020 0.000 0.209 109 L C 2.976 179.828 176.870 -0.030 0.000 1.083 109 L CA 2.021 56.835 54.840 -0.044 0.000 0.752 109 L CB -0.586 41.419 42.059 -0.091 0.000 0.899 109 L HN 0.216 nan 8.230 nan 0.000 0.433 110 A N 0.010 122.819 122.820 -0.019 0.000 1.969 110 A HA -0.103 4.229 4.320 0.020 0.000 0.218 110 A C 2.087 179.642 177.584 -0.048 0.000 1.169 110 A CA 1.756 53.791 52.037 -0.002 0.000 0.635 110 A CB -0.927 18.106 19.000 0.055 0.000 0.810 110 A HN 0.680 nan 8.150 nan 0.000 0.445 111 I N -4.164 116.343 120.570 -0.106 0.000 3.883 111 I HA 0.244 4.426 4.170 0.020 0.000 0.326 111 I C 1.908 177.905 176.117 -0.201 0.000 1.283 111 I CA 0.340 61.482 61.300 -0.263 0.000 1.161 111 I CB -0.094 37.586 38.000 -0.533 0.000 1.012 111 I HN 0.196 nan 8.210 nan 0.000 0.421 112 R N 2.116 122.544 120.500 -0.119 0.000 2.083 112 R HA -0.105 4.247 4.340 0.020 0.000 0.237 112 R C 2.255 178.513 176.300 -0.069 0.000 1.137 112 R CA 2.091 58.137 56.100 -0.089 0.000 0.951 112 R CB -0.601 29.694 30.300 -0.008 0.000 0.851 112 R HN 0.494 nan 8.270 nan 0.000 0.434 113 G N 0.937 109.737 108.800 0.000 0.000 2.421 113 G HA2 -0.221 3.751 3.960 0.020 0.000 0.216 113 G HA3 -0.221 3.751 3.960 0.020 0.000 0.216 113 G C 1.497 176.474 174.900 0.129 0.000 1.171 113 G CA 0.700 45.861 45.100 0.102 0.000 0.775 113 G HN 0.246 nan 8.290 nan 0.000 0.543 114 L N 0.252 121.496 121.223 0.035 0.000 2.079 114 L HA -0.107 4.245 4.340 0.020 0.000 0.210 114 L C 2.985 179.833 176.870 -0.037 0.000 1.081 114 L CA 0.516 55.369 54.840 0.022 0.000 0.752 114 L CB -0.481 41.535 42.059 -0.072 0.000 0.896 114 L HN 0.102 nan 8.230 nan 0.000 0.433 115 V N -0.520 119.306 119.914 -0.146 0.000 2.307 115 V HA -0.324 3.808 4.120 0.020 0.000 0.245 115 V C 2.399 178.317 176.094 -0.293 0.000 1.045 115 V CA 1.929 64.087 62.300 -0.237 0.000 1.024 115 V CB -0.340 31.324 31.823 -0.266 0.000 0.651 115 V HN 0.434 nan 8.190 nan 0.000 0.449 116 M N -0.820 118.623 119.600 -0.262 0.000 2.159 116 M HA -0.157 4.335 4.480 0.020 0.000 0.263 116 M C 1.434 177.488 176.300 -0.410 0.000 1.063 116 M CA 2.061 57.123 55.300 -0.396 0.000 1.110 116 M CB -0.034 32.225 32.600 -0.567 0.000 1.374 116 M HN 0.341 nan 8.290 nan 0.000 0.411 117 F N -0.809 119.161 119.950 0.032 0.000 2.660 117 F HA 0.170 4.697 4.527 -0.000 0.000 0.302 117 F C 0.513 176.415 175.800 0.170 0.000 1.103 117 F CA -0.020 58.041 58.000 0.101 0.000 1.340 117 F CB -0.625 38.409 39.000 0.056 0.000 1.048 117 F HN 0.222 nan 8.300 nan 0.000 0.551 118 H N -0.557 118.571 119.070 0.096 0.000 2.820 118 H HA -0.212 4.359 4.556 0.024 0.000 0.295 118 H C 1.420 176.810 175.328 0.104 0.000 1.187 118 H CA 0.789 56.884 56.048 0.078 0.000 1.144 118 H CB -1.080 28.722 29.762 0.067 0.000 1.354 118 H HN 0.406 nan 8.280 nan 0.000 0.395 119 K N -0.021 120.475 120.400 0.159 0.000 2.314 119 K HA 0.221 4.553 4.320 0.020 0.000 0.198 119 K C 0.576 177.261 176.600 0.142 0.000 1.045 119 K CA 0.686 57.064 56.287 0.152 0.000 0.988 119 K CB 1.077 33.664 32.500 0.144 0.000 0.783 119 K HN -0.049 nan 8.250 nan 0.000 0.484 120 V N 1.787 121.742 119.914 0.069 0.000 2.760 120 V HA 0.130 4.262 4.120 0.020 0.000 0.309 120 V C -1.071 175.020 176.094 -0.005 0.000 1.077 120 V CA -1.314 61.026 62.300 0.066 0.000 0.910 120 V CB 1.787 33.564 31.823 -0.077 0.000 1.008 120 V HN 0.166 nan 8.190 nan 0.000 0.424 121 N N 3.242 121.990 118.700 0.081 0.000 2.406 121 N HA 0.309 5.062 4.740 0.020 0.000 0.251 121 N C 0.874 176.397 175.510 0.022 0.000 1.069 121 N CA 0.399 53.477 53.050 0.046 0.000 0.947 121 N CB 1.972 40.530 38.487 0.119 0.000 1.111 121 N HN 0.784 nan 8.380 nan 0.000 0.497 122 A N 5.108 127.887 122.820 -0.067 0.000 1.883 122 A HA -0.124 4.208 4.320 0.020 0.000 0.217 122 A C 2.174 179.799 177.584 0.070 0.000 1.186 122 A CA 1.072 53.047 52.037 -0.103 0.000 0.624 122 A CB -0.524 18.341 19.000 -0.225 0.000 0.822 122 A HN 0.755 nan 8.150 nan 0.000 0.444 123 L N -0.971 120.283 121.223 0.052 0.000 2.093 123 L HA -0.189 4.163 4.340 0.020 0.000 0.208 123 L C 2.719 179.636 176.870 0.079 0.000 1.085 123 L CA 1.763 56.630 54.840 0.044 0.000 0.755 123 L CB -0.485 41.580 42.059 0.011 0.000 0.904 123 L HN 0.620 nan 8.230 nan 0.000 0.435 124 E N -0.218 120.044 120.200 0.103 0.000 2.051 124 E HA -0.293 4.069 4.350 0.020 0.000 0.192 124 E C 2.214 178.895 176.600 0.134 0.000 0.991 124 E CA 1.491 57.974 56.400 0.139 0.000 0.799 124 E CB -0.212 29.613 29.700 0.207 0.000 0.748 124 E HN 0.435 nan 8.360 nan 0.000 0.449 125 Y N 1.625 121.885 120.300 -0.067 0.000 2.128 125 Y HA -0.295 4.278 4.550 0.038 0.000 0.284 125 Y C 2.208 177.981 175.900 -0.212 0.000 1.154 125 Y CA 2.365 60.226 58.100 -0.399 0.000 1.149 125 Y CB -0.444 37.658 38.460 -0.596 0.000 0.976 125 Y HN 0.147 nan 8.280 nan 0.000 0.505 126 N N 0.180 118.975 118.700 0.158 0.000 2.104 126 N HA -0.235 4.517 4.740 0.020 0.000 0.190 126 N C 2.125 177.671 175.510 0.060 0.000 1.024 126 N CA 1.704 54.876 53.050 0.202 0.000 0.853 126 N CB -0.368 38.286 38.487 0.279 0.000 1.008 126 N HN 0.379 nan 8.380 nan 0.000 0.424 127 R N 0.032 120.552 120.500 0.034 0.000 2.062 127 R HA -0.015 4.337 4.340 0.020 0.000 0.231 127 R C 2.068 178.352 176.300 -0.027 0.000 1.136 127 R CA 1.343 57.454 56.100 0.018 0.000 0.948 127 R CB -0.332 29.980 30.300 0.019 0.000 0.845 127 R HN 0.289 nan 8.270 nan 0.000 0.430 128 L N 0.133 121.316 121.223 -0.066 0.000 2.156 128 L HA -0.086 4.266 4.340 0.020 0.000 0.208 128 L C 2.236 179.072 176.870 -0.056 0.000 1.095 128 L CA 0.631 55.431 54.840 -0.068 0.000 0.770 128 L CB -0.052 42.005 42.059 -0.003 0.000 0.914 128 L HN 0.106 nan 8.230 nan 0.000 0.439 129 V N -1.409 118.348 119.914 -0.263 0.000 2.672 129 V HA -0.073 4.059 4.120 0.020 0.000 0.242 129 V C 1.817 177.832 176.094 -0.132 0.000 1.059 129 V CA 1.320 63.404 62.300 -0.360 0.000 1.081 129 V CB 0.206 31.372 31.823 -1.095 0.000 0.752 129 V HN 0.341 nan 8.190 nan 0.000 0.472 130 D N -0.190 120.187 120.400 -0.037 0.000 2.527 130 D HA -0.076 4.576 4.640 0.020 0.000 0.249 130 D C 1.633 178.047 176.300 0.191 0.000 1.029 130 D CA 0.788 54.916 54.000 0.213 0.000 0.951 130 D CB 0.104 41.142 40.800 0.397 0.000 1.093 130 D HN 0.192 nan 8.370 nan 0.000 0.464 131 D N 0.272 120.755 120.400 0.138 0.000 2.218 131 D HA -0.125 4.528 4.640 0.020 0.000 0.204 131 D C 2.119 178.456 176.300 0.062 0.000 0.976 131 D CA 1.040 55.099 54.000 0.099 0.000 0.853 131 D CB -0.221 40.628 40.800 0.082 0.000 0.939 131 D HN 0.256 nan 8.370 nan 0.000 0.481 132 S N -0.204 115.526 115.700 0.051 0.000 2.447 132 S HA -0.082 4.400 4.470 0.020 0.000 0.233 132 S C 1.170 175.797 174.600 0.045 0.000 1.006 132 S CA 0.111 58.336 58.200 0.043 0.000 0.957 132 S CB -0.385 62.844 63.200 0.048 0.000 0.773 132 S HN 0.180 nan 8.310 nan 0.000 0.507 133 L N 3.448 124.707 121.223 0.059 0.000 2.462 133 L HA 0.237 4.589 4.340 0.020 0.000 0.272 133 L C -2.091 174.791 176.870 0.019 0.000 1.166 133 L CA -1.611 53.259 54.840 0.051 0.000 0.880 133 L CB 0.378 42.493 42.059 0.092 0.000 1.142 133 L HN 0.119 nan 8.230 nan 0.000 0.473 134 P HA 0.072 nan 4.420 nan 0.000 0.237 134 P C 0.879 178.146 177.300 -0.056 0.000 1.788 134 P CA -0.085 62.992 63.100 -0.037 0.000 1.061 134 P CB 0.252 31.925 31.700 -0.046 0.000 1.967 135 L N 1.282 122.472 121.223 -0.056 0.000 2.191 135 L HA -0.214 4.138 4.340 0.020 0.000 0.212 135 L C 2.687 179.495 176.870 -0.105 0.000 1.103 135 L CA 1.267 56.053 54.840 -0.090 0.000 0.769 135 L CB -0.664 41.316 42.059 -0.132 0.000 0.908 135 L HN 0.279 nan 8.230 nan 0.000 0.438 136 Q N -0.661 119.079 119.800 -0.100 0.000 2.364 136 Q HA -0.231 4.121 4.340 0.020 0.000 0.209 136 Q C 0.781 176.697 176.000 -0.140 0.000 0.977 136 Q CA 1.498 57.226 55.803 -0.125 0.000 0.885 136 Q CB -0.496 28.052 28.738 -0.317 0.000 0.941 136 Q HN 0.450 nan 8.270 nan 0.000 0.464 137 D N 0.240 120.567 120.400 -0.122 0.000 2.348 137 D HA 0.066 4.718 4.640 0.020 0.000 0.216 137 D C 1.280 177.540 176.300 -0.067 0.000 0.970 137 D CA 0.631 54.577 54.000 -0.090 0.000 0.889 137 D CB 0.213 40.971 40.800 -0.070 0.000 0.912 137 D HN 0.380 nan 8.370 nan 0.000 0.524 138 I N -0.893 119.630 120.570 -0.078 0.000 3.873 138 I HA 0.058 4.240 4.170 0.020 0.000 0.284 138 I C 0.409 176.469 176.117 -0.095 0.000 1.186 138 I CA 0.034 61.289 61.300 -0.076 0.000 1.362 138 I CB 0.439 38.389 38.000 -0.084 0.000 1.432 138 I HN -0.230 nan 8.210 nan 0.000 0.454 139 L N 2.676 123.818 121.223 -0.136 0.000 2.313 139 L HA 0.336 4.688 4.340 0.020 0.000 0.282 139 L C -0.502 176.334 176.870 -0.056 0.000 1.092 139 L CA 0.070 54.832 54.840 -0.130 0.000 0.831 139 L CB 0.179 42.119 42.059 -0.199 0.000 1.159 139 L HN 0.129 nan 8.230 nan 0.000 0.442 140 K N 3.766 124.143 120.400 -0.040 0.000 2.443 140 K HA 0.512 4.844 4.320 0.020 0.000 0.251 140 K C -2.572 173.989 176.600 -0.065 0.000 0.972 140 K CA -1.888 54.375 56.287 -0.040 0.000 0.833 140 K CB 1.748 34.226 32.500 -0.037 0.000 1.317 140 K HN 0.196 nan 8.250 nan 0.000 0.441 141 P HA -0.093 nan 4.420 nan 0.000 0.261 141 P C -1.134 176.107 177.300 -0.098 0.000 1.183 141 P CA 0.387 63.360 63.100 -0.210 0.000 0.761 141 P CB 0.331 31.763 31.700 -0.447 0.000 0.785 142 D N 4.263 124.636 120.400 -0.045 0.000 2.464 142 D HA 0.124 4.776 4.640 0.020 0.000 0.243 142 D C 0.994 177.288 176.300 -0.009 0.000 1.104 142 D CA -0.371 53.623 54.000 -0.010 0.000 0.883 142 D CB 0.457 41.273 40.800 0.027 0.000 1.050 142 D HN -0.010 nan 8.370 nan 0.000 0.524 143 I N 4.495 125.054 120.570 -0.018 0.000 2.233 143 I HA -0.071 4.111 4.170 0.020 0.000 0.243 143 I C -0.752 175.363 176.117 -0.003 0.000 1.093 143 I CA 0.423 61.715 61.300 -0.014 0.000 1.380 143 I CB -2.037 35.953 38.000 -0.017 0.000 1.067 143 I HN 0.339 nan 8.210 nan 0.000 0.413 144 P HA -0.179 nan 4.420 nan 0.000 0.216 144 P C 2.114 179.420 177.300 0.010 0.000 1.153 144 P CA 1.165 64.269 63.100 0.007 0.000 0.858 144 P CB -0.026 31.682 31.700 0.012 0.000 0.789 145 L N -0.142 121.091 121.223 0.017 0.000 2.017 145 L HA -0.116 4.237 4.340 0.020 0.000 0.208 145 L C 2.509 179.379 176.870 0.000 0.000 1.073 145 L CA 1.847 56.700 54.840 0.022 0.000 0.745 145 L CB -1.009 41.077 42.059 0.044 0.000 0.894 145 L HN -0.237 nan 8.230 nan 0.000 0.432 146 R N -0.633 119.865 120.500 -0.003 0.000 2.091 146 R HA -0.201 4.151 4.340 0.020 0.000 0.238 146 R C 2.040 178.319 176.300 -0.035 0.000 1.136 146 R CA 1.863 57.950 56.100 -0.023 0.000 0.959 146 R CB -0.270 30.026 30.300 -0.008 0.000 0.856 146 R HN 0.474 nan 8.270 nan 0.000 0.437 147 N N 0.250 118.940 118.700 -0.016 0.000 2.188 147 N HA -0.176 4.576 4.740 0.020 0.000 0.184 147 N C 1.649 177.161 175.510 0.003 0.000 1.018 147 N CA 1.208 54.252 53.050 -0.010 0.000 0.858 147 N CB -0.265 38.220 38.487 -0.003 0.000 0.989 147 N HN 0.278 nan 8.380 nan 0.000 0.426 148 M N 0.668 120.274 119.600 0.010 0.000 2.099 148 M HA -0.050 4.443 4.480 0.020 0.000 0.262 148 M C 1.732 178.089 176.300 0.096 0.000 1.067 148 M CA 1.190 56.524 55.300 0.056 0.000 1.124 148 M CB -0.465 32.151 32.600 0.027 0.000 1.353 148 M HN 0.065 nan 8.290 nan 0.000 0.410 149 L N -0.034 121.170 121.223 -0.033 0.000 2.056 149 L HA -0.217 4.136 4.340 0.020 0.000 0.207 149 L C 2.452 179.201 176.870 -0.201 0.000 1.078 149 L CA 0.529 55.258 54.840 -0.185 0.000 0.749 149 L CB -0.856 40.993 42.059 -0.350 0.000 0.901 149 L HN 0.286 nan 8.230 nan 0.000 0.433 150 L N 0.155 121.296 121.223 -0.137 0.000 2.046 150 L HA -0.219 4.133 4.340 0.020 0.000 0.208 150 L C 2.737 179.563 176.870 -0.073 0.000 1.077 150 L CA 1.679 56.451 54.840 -0.114 0.000 0.747 150 L CB -0.625 41.390 42.059 -0.073 0.000 0.896 150 L HN 0.134 nan 8.230 nan 0.000 0.432 151 R N -0.965 119.532 120.500 -0.004 0.000 2.083 151 R HA -0.223 4.130 4.340 0.020 0.000 0.237 151 R C 2.302 178.589 176.300 -0.022 0.000 1.137 151 R CA 2.090 58.225 56.100 0.059 0.000 0.951 151 R CB -0.566 29.848 30.300 0.190 0.000 0.851 151 R HN 0.396 nan 8.270 nan 0.000 0.434 152 L N 1.305 122.444 121.223 -0.140 0.000 2.012 152 L HA -0.175 4.177 4.340 0.020 0.000 0.210 152 L C 2.340 179.025 176.870 -0.307 0.000 1.073 152 L CA 1.793 56.323 54.840 -0.517 0.000 0.748 152 L CB -0.464 41.219 42.059 -0.627 0.000 0.891 152 L HN 0.122 nan 8.230 nan 0.000 0.431 153 R N -1.054 119.308 120.500 -0.230 0.000 2.105 153 R HA -0.130 4.223 4.340 0.020 0.000 0.239 153 R C 1.807 178.031 176.300 -0.126 0.000 1.135 153 R CA 1.385 57.375 56.100 -0.183 0.000 0.967 153 R CB -0.102 30.083 30.300 -0.191 0.000 0.861 153 R HN 0.499 nan 8.270 nan 0.000 0.442 154 Q N -0.677 119.059 119.800 -0.106 0.000 2.360 154 Q HA 0.028 4.380 4.340 0.020 0.000 0.202 154 Q C 1.661 177.626 176.000 -0.059 0.000 0.915 154 Q CA 0.611 56.373 55.803 -0.068 0.000 0.943 154 Q CB 0.871 29.580 28.738 -0.049 0.000 1.064 154 Q HN 0.287 nan 8.270 nan 0.000 0.511 155 S N -0.686 114.964 115.700 -0.084 0.000 2.481 155 S HA 0.065 4.547 4.470 0.020 0.000 0.231 155 S C 1.536 176.105 174.600 -0.052 0.000 0.996 155 S CA 0.846 59.008 58.200 -0.064 0.000 0.942 155 S CB -0.066 63.069 63.200 -0.107 0.000 0.768 155 S HN 0.447 nan 8.310 nan 0.000 0.520 156 G N 1.111 109.877 108.800 -0.057 0.000 2.159 156 G HA2 -0.223 3.749 3.960 0.020 0.000 0.256 156 G HA3 -0.223 3.749 3.960 0.020 0.000 0.256 156 G C 0.841 175.718 174.900 -0.038 0.000 0.977 156 G CA 0.469 45.546 45.100 -0.039 0.000 0.652 156 G HN 0.469 nan 8.290 nan 0.000 0.531 157 K N -0.688 119.674 120.400 -0.063 0.000 2.370 157 K HA 0.391 4.723 4.320 0.020 0.000 0.194 157 K C 0.799 177.365 176.600 -0.057 0.000 1.070 157 K CA 0.348 56.598 56.287 -0.061 0.000 0.998 157 K CB 0.880 33.325 32.500 -0.092 0.000 0.911 157 K HN 0.424 nan 8.250 nan 0.000 0.533 158 I N 1.638 122.170 120.570 -0.063 0.000 2.498 158 I HA 0.140 4.322 4.170 0.020 0.000 0.290 158 I C 0.622 176.735 176.117 -0.008 0.000 1.032 158 I CA -0.376 60.911 61.300 -0.022 0.000 1.073 158 I CB 2.017 40.006 38.000 -0.019 0.000 1.251 158 I HN -0.092 nan 8.210 nan 0.000 0.426 159 D N 4.305 124.714 120.400 0.015 0.000 2.183 159 D HA 0.040 4.692 4.640 0.020 0.000 0.205 159 D C 0.292 176.605 176.300 0.022 0.000 0.962 159 D CA 1.190 55.195 54.000 0.009 0.000 0.849 159 D CB 0.857 41.660 40.800 0.005 0.000 0.978 159 D HN 0.451 nan 8.370 nan 0.000 0.488 160 K N 0.354 120.780 120.400 0.043 0.000 2.498 160 K HA 0.421 4.753 4.320 0.020 0.000 0.254 160 K C -1.367 175.317 176.600 0.141 0.000 0.933 160 K CA -0.756 55.587 56.287 0.093 0.000 0.806 160 K CB 2.653 35.236 32.500 0.139 0.000 1.301 160 K HN -0.200 nan 8.250 nan 0.000 0.432 161 L N 2.533 123.848 121.223 0.152 0.000 2.265 161 L HA 0.401 4.753 4.340 0.020 0.000 0.289 161 L C -0.973 176.148 176.870 0.417 0.000 1.033 161 L CA -0.178 54.830 54.840 0.280 0.000 0.814 161 L CB 0.575 42.597 42.059 -0.062 0.000 1.203 161 L HN 0.520 nan 8.230 nan 0.000 0.423 162 W N 5.882 127.342 121.300 0.267 0.000 2.600 162 W HA 0.490 5.160 4.660 0.016 0.000 0.325 162 W C -1.304 175.392 176.519 0.296 0.000 1.034 162 W CA -0.925 56.498 57.345 0.129 0.000 1.226 162 W CB 1.750 31.140 29.460 -0.117 0.000 1.379 162 W HN 0.294 nan 8.180 nan 0.000 0.466 163 L N 6.199 127.317 121.223 -0.174 0.000 2.349 163 L HA 0.332 4.684 4.340 0.020 0.000 0.275 163 L C -0.278 176.783 176.870 0.318 0.000 1.115 163 L CA 0.002 54.821 54.840 -0.034 0.000 0.820 163 L CB 0.641 42.474 42.059 -0.376 0.000 1.135 163 L HN 0.338 nan 8.230 nan 0.000 0.445 164 F N 2.799 122.888 119.950 0.231 0.000 2.828 164 F HA 0.384 4.931 4.527 0.032 0.000 0.355 164 F C -0.475 175.392 175.800 0.111 0.000 1.200 164 F CA -0.434 57.687 58.000 0.202 0.000 1.062 164 F CB 1.421 40.555 39.000 0.222 0.000 1.351 164 F HN 0.441 nan 8.300 nan 0.000 0.504 165 T N 3.414 118.072 114.554 0.173 0.000 2.900 165 T HA 0.271 4.633 4.350 0.020 0.000 0.295 165 T C 0.231 174.926 174.700 -0.008 0.000 1.044 165 T CA -0.508 61.591 62.100 -0.002 0.000 0.995 165 T CB 1.536 70.412 68.868 0.014 0.000 1.072 165 T HN 0.600 nan 8.240 nan 0.000 0.473 166 N N 1.702 120.369 118.700 -0.054 0.000 2.398 166 N HA 0.282 5.035 4.740 0.020 0.000 0.188 166 N C 0.496 176.104 175.510 0.163 0.000 1.122 166 N CA 0.112 53.191 53.050 0.048 0.000 0.866 166 N CB 0.064 38.563 38.487 0.020 0.000 0.970 166 N HN 0.736 nan 8.380 nan 0.000 0.462 167 A N -0.107 122.696 122.820 -0.028 0.000 2.313 167 A HA 0.253 4.585 4.320 0.020 0.000 0.261 167 A C -0.142 177.450 177.584 0.013 0.000 1.090 167 A CA -0.379 51.573 52.037 -0.143 0.000 0.807 167 A CB 0.172 18.781 19.000 -0.652 0.000 1.055 167 A HN 0.242 nan 8.150 nan 0.000 0.492 168 Y N 0.500 120.566 120.300 -0.389 0.000 2.330 168 Y HA 0.210 4.770 4.550 0.018 0.000 0.341 168 Y C 1.852 177.576 175.900 -0.293 0.000 1.278 168 Y CA 0.196 58.026 58.100 -0.451 0.000 1.453 168 Y CB 0.813 38.733 38.460 -0.900 0.000 1.342 168 Y HN 0.825 nan 8.280 nan 0.000 0.590 169 K N 0.515 120.146 120.400 -1.283 0.000 2.097 169 K HA -0.175 4.157 4.320 0.020 0.000 0.206 169 K C 1.217 177.450 176.600 -0.613 0.000 1.049 169 K CA 1.888 57.484 56.287 -1.152 0.000 0.933 169 K CB -0.222 31.203 32.500 -1.792 0.000 0.717 169 K HN 0.509 nan 8.250 nan 0.000 0.442 170 N N 0.931 119.307 118.700 -0.539 0.000 2.188 170 N HA -0.180 4.572 4.740 0.020 0.000 0.184 170 N C 1.834 177.280 175.510 -0.108 0.000 1.018 170 N CA 1.484 54.392 53.050 -0.236 0.000 0.858 170 N CB -0.419 37.994 38.487 -0.123 0.000 0.989 170 N HN 0.493 nan 8.380 nan 0.000 0.426 171 H N 0.911 119.902 119.070 -0.133 0.000 2.290 171 H HA -0.040 4.534 4.556 0.030 0.000 0.298 171 H C 1.956 177.206 175.328 -0.129 0.000 1.087 171 H CA 2.310 58.305 56.048 -0.089 0.000 1.291 171 H CB -0.089 29.631 29.762 -0.071 0.000 1.369 171 H HN 0.214 nan 8.280 nan 0.000 0.492 172 A N 0.692 123.519 122.820 0.011 0.000 1.883 172 A HA -0.156 4.177 4.320 0.020 0.000 0.217 172 A C 2.561 180.088 177.584 -0.096 0.000 1.186 172 A CA 1.839 53.854 52.037 -0.035 0.000 0.624 172 A CB -0.913 18.050 19.000 -0.063 0.000 0.822 172 A HN 0.544 nan 8.150 nan 0.000 0.444 173 I N -0.954 119.535 120.570 -0.134 0.000 2.179 173 I HA -0.287 3.895 4.170 0.020 0.000 0.242 173 I C 2.807 178.854 176.117 -0.117 0.000 1.088 173 I CA 1.413 62.634 61.300 -0.130 0.000 1.357 173 I CB -0.360 37.531 38.000 -0.182 0.000 1.051 173 I HN 0.289 nan 8.210 nan 0.000 0.409 174 R N -0.029 120.390 120.500 -0.134 0.000 2.083 174 R HA -0.205 4.147 4.340 0.020 0.000 0.237 174 R C 2.453 178.683 176.300 -0.116 0.000 1.137 174 R CA 1.967 57.994 56.100 -0.123 0.000 0.951 174 R CB -0.846 29.365 30.300 -0.147 0.000 0.851 174 R HN 0.451 nan 8.270 nan 0.000 0.434 175 C N 0.791 119.996 119.300 -0.158 0.000 2.413 175 C HA -0.108 4.364 4.460 0.020 0.000 0.276 175 C C 2.743 177.723 174.990 -0.016 0.000 1.236 175 C CA 0.657 59.617 59.018 -0.097 0.000 1.735 175 C CB -1.024 26.690 27.740 -0.042 0.000 2.031 175 C HN 0.436 nan 8.230 nan 0.000 0.474 176 L N 0.155 121.367 121.223 -0.018 0.000 2.017 176 L HA -0.176 4.176 4.340 0.020 0.000 0.208 176 L C 2.882 179.784 176.870 0.053 0.000 1.073 176 L CA 1.648 56.507 54.840 0.031 0.000 0.745 176 L CB -0.692 41.387 42.059 0.034 0.000 0.894 176 L HN 0.362 nan 8.230 nan 0.000 0.432 177 R N -0.026 120.479 120.500 0.008 0.000 2.075 177 R HA -0.093 4.259 4.340 0.020 0.000 0.232 177 R C 2.320 178.676 176.300 0.094 0.000 1.126 177 R CA 1.078 57.183 56.100 0.008 0.000 0.963 177 R CB -0.389 29.875 30.300 -0.061 0.000 0.858 177 R HN 0.290 nan 8.270 nan 0.000 0.435 178 L N 0.589 121.854 121.223 0.070 0.000 2.083 178 L HA -0.153 4.199 4.340 0.020 0.000 0.209 178 L C 2.118 179.046 176.870 0.096 0.000 1.083 178 L CA 1.083 55.987 54.840 0.107 0.000 0.752 178 L CB -0.265 41.816 42.059 0.036 0.000 0.899 178 L HN 0.193 nan 8.230 nan 0.000 0.433 179 L N -0.380 120.890 121.223 0.077 0.000 2.478 179 L HA 0.095 4.447 4.340 0.020 0.000 0.223 179 L C 1.258 178.175 176.870 0.078 0.000 1.140 179 L CA 0.449 55.326 54.840 0.061 0.000 0.842 179 L CB -0.531 41.581 42.059 0.088 0.000 0.953 179 L HN 0.468 nan 8.230 nan 0.000 0.452 180 G N 1.683 110.599 108.800 0.193 0.000 2.272 180 G HA2 -0.278 3.694 3.960 0.020 0.000 0.280 180 G HA3 -0.278 3.694 3.960 0.020 0.000 0.280 180 G C 0.534 175.521 174.900 0.145 0.000 1.067 180 G CA 0.556 45.813 45.100 0.261 0.000 0.902 180 G HN 0.618 nan 8.290 nan 0.000 0.500 181 I N -4.298 116.358 120.570 0.144 0.000 4.160 181 I HA 0.662 4.844 4.170 0.020 0.000 0.325 181 I C 1.630 177.891 176.117 0.239 0.000 1.455 181 I CA 0.308 61.702 61.300 0.157 0.000 1.142 181 I CB 0.263 38.392 38.000 0.214 0.000 1.262 181 I HN 0.147 nan 8.210 nan 0.000 0.483 182 A N 2.115 125.041 122.820 0.177 0.000 2.121 182 A HA -0.161 4.171 4.320 0.020 0.000 0.218 182 A C 1.758 179.477 177.584 0.226 0.000 1.154 182 A CA 1.802 53.959 52.037 0.200 0.000 0.679 182 A CB -0.488 18.532 19.000 0.033 0.000 0.795 182 A HN 0.703 nan 8.150 nan 0.000 0.458 183 D N -0.554 119.920 120.400 0.124 0.000 2.340 183 D HA 0.076 4.728 4.640 0.020 0.000 0.217 183 D C 1.024 177.341 176.300 0.028 0.000 1.081 183 D CA 0.048 54.097 54.000 0.082 0.000 0.842 183 D CB -0.307 40.502 40.800 0.015 0.000 0.934 183 D HN 0.474 nan 8.370 nan 0.000 0.511 184 L N -0.929 120.271 121.223 -0.038 0.000 2.640 184 L HA 0.305 4.657 4.340 0.020 0.000 0.230 184 L C -0.149 176.314 176.870 -0.677 0.000 1.123 184 L CA -0.001 54.614 54.840 -0.376 0.000 0.900 184 L CB -0.062 41.659 42.059 -0.564 0.000 1.146 184 L HN -0.165 nan 8.230 nan 0.000 0.484 185 F N -0.922 118.970 119.950 -0.096 0.000 2.561 185 F HA 0.300 4.841 4.527 0.024 0.000 0.321 185 F C 1.086 176.685 175.800 -0.335 0.000 1.065 185 F CA -0.823 57.014 58.000 -0.271 0.000 0.934 185 F CB 1.271 40.002 39.000 -0.449 0.000 1.215 185 F HN -0.167 nan 8.300 nan 0.000 0.471 186 D N 0.563 120.844 120.400 -0.198 0.000 2.366 186 D HA 0.276 4.928 4.640 0.020 0.000 0.205 186 D C 0.708 176.673 176.300 -0.559 0.000 1.022 186 D CA 0.600 54.508 54.000 -0.153 0.000 0.868 186 D CB 1.009 41.880 40.800 0.118 0.000 0.953 186 D HN 0.678 nan 8.370 nan 0.000 0.514 187 G N 0.485 108.430 108.800 -1.426 0.000 2.441 187 G HA2 0.425 4.397 3.960 0.020 0.000 0.294 187 G HA3 0.425 4.397 3.960 0.020 0.000 0.294 187 G C -2.421 171.206 174.900 -2.121 0.000 1.393 187 G CA -0.720 43.151 45.100 -2.048 0.000 0.796 187 G HN 0.047 nan 8.290 nan 0.000 0.494 188 L N 0.067 120.520 121.223 -1.285 0.000 2.476 188 L HA 0.791 5.143 4.340 0.020 0.000 0.269 188 L C -0.580 176.284 176.870 -0.010 0.000 0.965 188 L CA -0.208 54.305 54.840 -0.545 0.000 0.845 188 L CB 2.293 44.284 42.059 -0.113 0.000 1.259 188 L HN 0.550 nan 8.230 nan 0.000 0.403 189 T N 5.325 119.999 114.554 0.200 0.000 2.756 189 T HA 0.602 4.964 4.350 0.020 0.000 0.290 189 T C -0.954 173.931 174.700 0.309 0.000 0.985 189 T CA -0.032 62.253 62.100 0.308 0.000 0.955 189 T CB 0.297 69.364 68.868 0.331 0.000 0.930 189 T HN 0.529 nan 8.240 nan 0.000 0.451 190 Y N -0.239 120.155 120.300 0.157 0.000 2.633 190 Y HA 0.736 5.296 4.550 0.017 0.000 0.339 190 Y C -0.026 175.971 175.900 0.162 0.000 1.045 190 Y CA -1.910 56.256 58.100 0.110 0.000 1.098 190 Y CB 0.452 38.908 38.460 -0.008 0.000 1.296 190 Y HN 0.546 nan 8.280 nan 0.000 0.494 191 C N 3.094 122.590 119.300 0.326 0.000 2.442 191 C HA 0.252 4.724 4.460 0.020 0.000 0.362 191 C C -0.050 175.273 174.990 0.556 0.000 1.242 191 C CA -0.388 58.837 59.018 0.344 0.000 1.741 191 C CB -1.808 26.194 27.740 0.436 0.000 2.378 191 C HN 0.771 nan 8.230 nan 0.000 0.549 192 D N 4.391 124.992 120.400 0.335 0.000 2.344 192 D HA 0.133 4.785 4.640 0.020 0.000 0.253 192 D C 0.287 176.885 176.300 0.497 0.000 1.255 192 D CA -0.011 54.288 54.000 0.499 0.000 0.894 192 D CB 0.273 41.214 40.800 0.234 0.000 1.067 192 D HN 0.669 nan 8.370 nan 0.000 0.492 193 Y N 1.644 122.052 120.300 0.181 0.000 2.529 193 Y HA 0.041 4.609 4.550 0.029 0.000 0.290 193 Y C 2.291 178.126 175.900 -0.107 0.000 1.177 193 Y CA -0.061 57.991 58.100 -0.081 0.000 1.305 193 Y CB -0.171 38.086 38.460 -0.337 0.000 1.047 193 Y HN 0.327 nan 8.280 nan 0.000 0.522 194 S N 0.303 116.087 115.700 0.140 0.000 2.406 194 S HA -0.005 4.477 4.470 0.020 0.000 0.224 194 S C 1.343 175.994 174.600 0.085 0.000 1.030 194 S CA 0.732 58.988 58.200 0.094 0.000 0.958 194 S CB 0.060 63.376 63.200 0.194 0.000 0.811 194 S HN 0.539 nan 8.310 nan 0.000 0.489 195 R N 0.341 120.897 120.500 0.092 0.000 2.522 195 R HA 0.272 4.624 4.340 0.020 0.000 0.418 195 R C -0.690 175.645 176.300 0.058 0.000 0.973 195 R CA -0.164 55.979 56.100 0.072 0.000 1.096 195 R CB -0.346 30.002 30.300 0.080 0.000 1.449 195 R HN 0.116 nan 8.270 nan 0.000 0.622 196 T N 0.468 115.049 114.554 0.045 0.000 2.923 196 T HA 0.171 4.533 4.350 0.020 0.000 0.311 196 T C -0.602 174.089 174.700 -0.015 0.000 1.183 196 T CA -0.433 61.682 62.100 0.025 0.000 1.020 196 T CB 1.846 70.732 68.868 0.029 0.000 1.165 196 T HN 0.296 nan 8.240 nan 0.000 0.482 197 D N 1.548 121.929 120.400 -0.033 0.000 2.328 197 D HA 0.132 4.784 4.640 0.020 0.000 0.221 197 D C 0.200 176.429 176.300 -0.119 0.000 1.072 197 D CA -0.055 53.874 54.000 -0.119 0.000 0.850 197 D CB 0.102 40.813 40.800 -0.148 0.000 0.922 197 D HN 0.375 nan 8.370 nan 0.000 0.516 198 T N 1.583 116.098 114.554 -0.065 0.000 3.060 198 T HA 0.311 4.673 4.350 0.020 0.000 0.367 198 T C 0.275 174.965 174.700 -0.017 0.000 1.229 198 T CA -0.642 61.423 62.100 -0.057 0.000 1.104 198 T CB 0.559 69.401 68.868 -0.043 0.000 1.083 198 T HN 0.078 nan 8.240 nan 0.000 0.524 199 L N 2.564 123.773 121.223 -0.024 0.000 2.453 199 L HA 0.333 4.685 4.340 0.020 0.000 0.272 199 L C 0.225 177.139 176.870 0.072 0.000 1.182 199 L CA -0.586 54.265 54.840 0.019 0.000 0.858 199 L CB 0.549 42.592 42.059 -0.027 0.000 1.120 199 L HN 0.254 nan 8.230 nan 0.000 0.474 200 V N 2.659 122.629 119.914 0.093 0.000 2.364 200 V HA 0.311 4.444 4.120 0.020 0.000 0.272 200 V C -0.077 176.083 176.094 0.110 0.000 1.036 200 V CA -0.287 62.082 62.300 0.116 0.000 0.880 200 V CB 1.002 32.881 31.823 0.092 0.000 0.991 200 V HN 0.867 nan 8.190 nan 0.000 0.460 201 C N 4.088 123.442 119.300 0.090 0.000 2.994 201 C HA 0.484 4.956 4.460 0.020 0.000 0.305 201 C C 0.065 174.973 174.990 -0.138 0.000 1.251 201 C CA -1.737 57.266 59.018 -0.026 0.000 1.478 201 C CB 1.925 29.615 27.740 -0.084 0.000 1.922 201 C HN 0.817 nan 8.230 nan 0.000 0.472 202 K N 2.310 122.596 120.400 -0.190 0.000 2.414 202 K HA 0.145 4.477 4.320 0.020 0.000 0.272 202 K C -1.712 174.730 176.600 -0.262 0.000 0.993 202 K CA -0.446 55.734 56.287 -0.179 0.000 0.964 202 K CB 0.604 32.905 32.500 -0.333 0.000 0.925 202 K HN 0.484 nan 8.250 nan 0.000 0.487 203 P HA 0.001 nan 4.420 nan 0.000 0.257 203 P C -0.816 176.622 177.300 0.228 0.000 1.325 203 P CA 0.134 63.302 63.100 0.114 0.000 0.850 203 P CB 0.029 31.769 31.700 0.067 0.000 1.324 204 H N -0.624 118.550 119.070 0.173 0.000 2.848 204 H HA 0.051 4.607 4.556 -0.001 0.000 0.341 204 H C 1.597 177.057 175.328 0.220 0.000 1.060 204 H CA -0.873 55.255 56.048 0.133 0.000 1.444 204 H CB 1.437 31.250 29.762 0.085 0.000 1.446 204 H HN -0.264 nan 8.280 nan 0.000 0.583 205 V N 3.290 123.345 119.914 0.236 0.000 2.380 205 V HA -0.282 3.850 4.120 0.020 0.000 0.251 205 V C 2.161 178.389 176.094 0.223 0.000 1.063 205 V CA 1.641 64.036 62.300 0.158 0.000 1.055 205 V CB -0.329 31.507 31.823 0.023 0.000 0.657 205 V HN 0.736 nan 8.190 nan 0.000 0.455 206 K N 0.222 120.731 120.400 0.182 0.000 2.209 206 K HA -0.083 4.249 4.320 0.020 0.000 0.204 206 K C 2.238 178.929 176.600 0.152 0.000 1.048 206 K CA 1.446 57.816 56.287 0.139 0.000 0.940 206 K CB -0.647 31.912 32.500 0.098 0.000 0.729 206 K HN 0.518 nan 8.250 nan 0.000 0.451 207 A N 0.515 123.468 122.820 0.222 0.000 1.898 207 A HA -0.100 4.233 4.320 0.020 0.000 0.216 207 A C 2.066 179.720 177.584 0.117 0.000 1.181 207 A CA 1.065 53.222 52.037 0.200 0.000 0.620 207 A CB -0.646 18.475 19.000 0.201 0.000 0.819 207 A HN 0.187 nan 8.150 nan 0.000 0.442 208 F N -0.089 119.933 119.950 0.120 0.000 2.146 208 F HA -0.124 4.408 4.527 0.009 0.000 0.298 208 F C 2.319 178.026 175.800 -0.154 0.000 1.096 208 F CA 1.639 59.584 58.000 -0.092 0.000 1.275 208 F CB -0.329 38.630 39.000 -0.068 0.000 1.008 208 F HN 0.388 nan 8.300 nan 0.000 0.480 209 E N 0.921 121.206 120.200 0.140 0.000 2.065 209 E HA -0.341 4.021 4.350 0.020 0.000 0.201 209 E C 2.306 178.858 176.600 -0.080 0.000 1.016 209 E CA 1.948 58.375 56.400 0.044 0.000 0.818 209 E CB -0.199 29.534 29.700 0.055 0.000 0.749 209 E HN 0.314 nan 8.360 nan 0.000 0.453 210 K N -0.252 120.095 120.400 -0.088 0.000 2.063 210 K HA -0.182 4.150 4.320 0.020 0.000 0.208 210 K C 2.068 178.529 176.600 -0.231 0.000 1.048 210 K CA 1.252 57.468 56.287 -0.119 0.000 0.928 210 K CB -0.224 32.236 32.500 -0.067 0.000 0.713 210 K HN 0.221 nan 8.250 nan 0.000 0.442 211 A N 1.511 124.048 122.820 -0.471 0.000 1.902 211 A HA -0.211 4.122 4.320 0.020 0.000 0.217 211 A C 2.144 179.426 177.584 -0.504 0.000 1.181 211 A CA 1.819 53.442 52.037 -0.689 0.000 0.623 211 A CB -0.582 17.353 19.000 -1.776 0.000 0.818 211 A HN 0.582 nan 8.150 nan 0.000 0.443 212 M N -0.476 118.860 119.600 -0.441 0.000 2.080 212 M HA -0.196 4.297 4.480 0.020 0.000 0.260 212 M C 2.147 178.271 176.300 -0.294 0.000 1.068 212 M CA 2.564 57.665 55.300 -0.331 0.000 1.109 212 M CB -0.245 32.133 32.600 -0.370 0.000 1.342 212 M HN 0.372 nan 8.290 nan 0.000 0.405 213 K N 0.075 120.335 120.400 -0.234 0.000 2.026 213 K HA -0.184 4.148 4.320 0.020 0.000 0.208 213 K C 1.710 178.196 176.600 -0.190 0.000 1.048 213 K CA 2.084 58.265 56.287 -0.177 0.000 0.929 213 K CB -0.168 32.264 32.500 -0.113 0.000 0.713 213 K HN 0.565 nan 8.250 nan 0.000 0.439 214 E N 0.126 120.209 120.200 -0.196 0.000 2.106 214 E HA -0.125 4.237 4.350 0.020 0.000 0.192 214 E C 1.970 178.284 176.600 -0.477 0.000 0.984 214 E CA 1.451 57.777 56.400 -0.124 0.000 0.806 214 E CB 0.040 29.819 29.700 0.131 0.000 0.750 214 E HN 0.417 nan 8.360 nan 0.000 0.458 215 S N -0.512 114.589 115.700 -0.998 0.000 2.489 215 S HA 0.075 4.558 4.470 0.020 0.000 0.228 215 S C 1.716 175.885 174.600 -0.717 0.000 0.995 215 S CA 0.514 57.719 58.200 -1.658 0.000 0.934 215 S CB 0.245 62.528 63.200 -1.529 0.000 0.771 215 S HN 0.372 nan 8.310 nan 0.000 0.522 216 G N 0.755 109.296 108.800 -0.432 0.000 2.136 216 G HA2 -0.249 3.723 3.960 0.020 0.000 0.242 216 G HA3 -0.249 3.723 3.960 0.020 0.000 0.242 216 G C -0.145 174.622 174.900 -0.221 0.000 0.989 216 G CA 0.220 45.168 45.100 -0.252 0.000 0.682 216 G HN 0.730 nan 8.290 nan 0.000 0.522 217 L N 0.291 121.364 121.223 -0.250 0.000 2.416 217 L HA 0.678 5.030 4.340 0.020 0.000 0.272 217 L C 1.414 178.151 176.870 -0.221 0.000 1.161 217 L CA 1.093 55.813 54.840 -0.200 0.000 0.845 217 L CB 1.081 43.055 42.059 -0.143 0.000 1.119 217 L HN 0.465 nan 8.230 nan 0.000 0.464 218 A N 5.432 128.138 122.820 -0.189 0.000 2.085 218 A HA 0.348 4.680 4.320 0.020 0.000 0.208 218 A C 0.680 178.135 177.584 -0.217 0.000 1.191 218 A CA 0.172 52.101 52.037 -0.179 0.000 0.799 218 A CB 0.161 19.089 19.000 -0.119 0.000 0.877 218 A HN 0.701 nan 8.150 nan 0.000 0.473 219 R N -1.757 118.610 120.500 -0.222 0.000 2.533 219 R HA 0.409 4.761 4.340 0.020 0.000 0.288 219 R C -0.678 175.507 176.300 -0.190 0.000 1.039 219 R CA -0.628 55.361 56.100 -0.186 0.000 0.909 219 R CB 0.859 31.102 30.300 -0.094 0.000 1.195 219 R HN 0.217 nan 8.270 nan 0.000 0.438 220 Y N 1.705 121.962 120.300 -0.073 0.000 2.333 220 Y HA -0.214 4.349 4.550 0.022 0.000 0.290 220 Y C 2.229 178.059 175.900 -0.116 0.000 1.144 220 Y CA 1.697 59.746 58.100 -0.084 0.000 1.228 220 Y CB 0.031 38.435 38.460 -0.093 0.000 0.985 220 Y HN 0.653 nan 8.280 nan 0.000 0.542 221 E N -0.594 119.617 120.200 0.018 0.000 2.472 221 E HA -0.173 4.189 4.350 0.020 0.000 0.200 221 E C 0.611 177.126 176.600 -0.141 0.000 1.046 221 E CA 1.100 57.463 56.400 -0.062 0.000 0.871 221 E CB -0.274 29.403 29.700 -0.038 0.000 0.806 221 E HN 0.347 nan 8.360 nan 0.000 0.533 222 N N 0.570 119.194 118.700 -0.126 0.000 2.203 222 N HA 0.194 4.947 4.740 0.020 0.000 0.207 222 N C -0.590 174.808 175.510 -0.186 0.000 1.130 222 N CA 0.380 53.351 53.050 -0.131 0.000 0.861 222 N CB 1.262 39.714 38.487 -0.057 0.000 1.005 222 N HN 0.241 nan 8.380 nan 0.000 0.507 223 A N 0.275 122.959 122.820 -0.226 0.000 2.312 223 A HA 0.675 5.007 4.320 0.020 0.000 0.326 223 A C -1.099 176.194 177.584 -0.485 0.000 1.172 223 A CA -0.329 51.645 52.037 -0.104 0.000 0.821 223 A CB 0.573 19.731 19.000 0.263 0.000 1.166 223 A HN 0.143 nan 8.150 nan 0.000 0.493 224 Y N 0.279 120.531 120.300 -0.079 0.000 2.524 224 Y HA 0.712 5.274 4.550 0.020 0.000 0.344 224 Y C -0.683 175.106 175.900 -0.185 0.000 1.012 224 Y CA -0.794 57.061 58.100 -0.408 0.000 1.068 224 Y CB 2.171 39.939 38.460 -1.153 0.000 1.249 224 Y HN 0.634 nan 8.280 nan 0.000 0.468 225 F N 3.715 123.557 119.950 -0.180 0.000 2.604 225 F HA 0.601 5.135 4.527 0.012 0.000 0.316 225 F C -1.896 173.993 175.800 0.147 0.000 1.136 225 F CA -1.828 56.247 58.000 0.126 0.000 0.989 225 F CB 1.261 40.401 39.000 0.234 0.000 1.258 225 F HN 0.478 nan 8.300 nan 0.000 0.451 226 I N 6.025 126.558 120.570 -0.063 0.000 2.498 226 I HA 0.498 4.681 4.170 0.020 0.000 0.290 226 I C -1.818 174.024 176.117 -0.458 0.000 1.032 226 I CA -0.099 61.068 61.300 -0.222 0.000 1.073 226 I CB 1.345 39.364 38.000 0.032 0.000 1.251 226 I HN 0.634 nan 8.210 nan 0.000 0.426 227 D N 5.087 125.220 120.400 -0.446 0.000 2.654 227 D HA 0.107 4.759 4.640 0.020 0.000 0.231 227 D C -0.545 175.702 176.300 -0.089 0.000 1.239 227 D CA -0.241 53.561 54.000 -0.329 0.000 0.790 227 D CB 2.110 42.555 40.800 -0.592 0.000 1.480 227 D HN 0.689 nan 8.370 nan 0.000 0.442 228 D N 0.029 120.410 120.400 -0.032 0.000 2.348 228 D HA -0.051 4.601 4.640 0.020 0.000 0.211 228 D C 0.395 176.784 176.300 0.149 0.000 0.998 228 D CA -0.031 53.998 54.000 0.049 0.000 0.873 228 D CB 0.252 41.032 40.800 -0.033 0.000 0.925 228 D HN 0.066 nan 8.370 nan 0.000 0.524 229 S N 0.053 115.775 115.700 0.037 0.000 2.411 229 S HA 0.444 4.926 4.470 0.020 0.000 0.294 229 S C 1.473 175.970 174.600 -0.172 0.000 1.115 229 S CA -0.215 57.979 58.200 -0.011 0.000 1.071 229 S CB 0.960 64.138 63.200 -0.036 0.000 0.967 229 S HN 0.216 nan 8.310 nan 0.000 0.488 230 G N 4.870 113.475 108.800 -0.324 0.000 2.469 230 G HA2 -0.266 3.706 3.960 0.020 0.000 0.219 230 G HA3 -0.266 3.706 3.960 0.020 0.000 0.219 230 G C 1.414 176.152 174.900 -0.270 0.000 1.150 230 G CA 1.192 45.922 45.100 -0.617 0.000 0.763 230 G HN 0.665 nan 8.290 nan 0.000 0.561 231 K N 0.753 121.076 120.400 -0.129 0.000 2.097 231 K HA -0.014 4.318 4.320 0.020 0.000 0.205 231 K C 2.332 178.926 176.600 -0.011 0.000 1.050 231 K CA 1.198 57.448 56.287 -0.062 0.000 0.938 231 K CB -0.262 32.220 32.500 -0.029 0.000 0.718 231 K HN 0.201 nan 8.250 nan 0.000 0.442 232 N N 0.725 119.448 118.700 0.038 0.000 2.084 232 N HA -0.140 4.612 4.740 0.020 0.000 0.190 232 N C 1.569 177.281 175.510 0.337 0.000 1.030 232 N CA 1.312 54.507 53.050 0.242 0.000 0.849 232 N CB -0.260 38.375 38.487 0.247 0.000 1.012 232 N HN 0.131 nan 8.380 nan 0.000 0.423 233 I N 1.628 122.261 120.570 0.105 0.000 2.208 233 I HA -0.223 3.959 4.170 0.020 0.000 0.245 233 I C 2.303 178.433 176.117 0.021 0.000 1.097 233 I CA 1.132 62.467 61.300 0.057 0.000 1.363 233 I CB -1.079 36.818 38.000 -0.172 0.000 1.051 233 I HN 0.356 nan 8.210 nan 0.000 0.413 234 E N 0.630 120.793 120.200 -0.061 0.000 2.085 234 E HA -0.224 4.138 4.350 0.020 0.000 0.194 234 E C 2.042 178.550 176.600 -0.154 0.000 0.994 234 E CA 2.181 58.525 56.400 -0.094 0.000 0.801 234 E CB 0.121 29.765 29.700 -0.092 0.000 0.743 234 E HN 0.432 nan 8.360 nan 0.000 0.453 235 T N -0.232 114.195 114.554 -0.213 0.000 2.746 235 T HA -0.121 4.241 4.350 0.020 0.000 0.267 235 T C 1.708 176.006 174.700 -0.670 0.000 1.039 235 T CA 1.173 62.980 62.100 -0.489 0.000 1.142 235 T CB -0.614 67.831 68.868 -0.706 0.000 0.866 235 T HN 0.408 nan 8.240 nan 0.000 0.444 236 G N 1.251 109.770 108.800 -0.470 0.000 2.446 236 G HA2 -0.150 3.823 3.960 0.020 0.000 0.217 236 G HA3 -0.150 3.823 3.960 0.020 0.000 0.217 236 G C 1.544 176.316 174.900 -0.214 0.000 1.168 236 G CA 0.532 45.467 45.100 -0.274 0.000 0.771 236 G HN 0.479 nan 8.290 nan 0.000 0.551 237 I N 0.281 120.777 120.570 -0.124 0.000 2.179 237 I HA -0.142 4.040 4.170 0.020 0.000 0.242 237 I C 2.784 178.803 176.117 -0.164 0.000 1.088 237 I CA 1.244 62.482 61.300 -0.104 0.000 1.357 237 I CB -0.140 37.820 38.000 -0.066 0.000 1.051 237 I HN 0.117 nan 8.210 nan 0.000 0.409 238 K N 0.550 120.827 120.400 -0.206 0.000 2.211 238 K HA -0.079 4.253 4.320 0.020 0.000 0.203 238 K C 1.965 178.403 176.600 -0.270 0.000 1.050 238 K CA 1.030 57.194 56.287 -0.204 0.000 0.945 238 K CB -0.074 32.314 32.500 -0.187 0.000 0.732 238 K HN 0.332 nan 8.250 nan 0.000 0.451 239 L N -0.276 120.691 121.223 -0.427 0.000 2.376 239 L HA -0.020 4.332 4.340 0.020 0.000 0.219 239 L C 1.116 177.721 176.870 -0.442 0.000 1.133 239 L CA 0.719 55.188 54.840 -0.618 0.000 0.816 239 L CB -0.097 41.226 42.059 -1.227 0.000 0.933 239 L HN 0.465 nan 8.230 nan 0.000 0.449 240 G N -0.613 108.029 108.800 -0.263 0.000 2.135 240 G HA2 -0.232 3.740 3.960 0.020 0.000 0.183 240 G HA3 -0.232 3.740 3.960 0.020 0.000 0.183 240 G C 0.247 175.114 174.900 -0.055 0.000 1.004 240 G CA -0.445 44.589 45.100 -0.110 0.000 0.677 240 G HN 0.121 nan 8.290 nan 0.000 0.512 241 M N -0.231 119.319 119.600 -0.082 0.000 2.252 241 M HA 0.177 4.669 4.480 0.020 0.000 0.329 241 M C 1.761 178.003 176.300 -0.098 0.000 1.101 241 M CA 0.547 55.823 55.300 -0.040 0.000 1.117 241 M CB 0.676 33.285 32.600 0.014 0.000 1.563 241 M HN 0.150 nan 8.290 nan 0.000 0.445 242 K N 1.552 121.818 120.400 -0.223 0.000 2.001 242 K HA -0.006 4.326 4.320 0.020 0.000 0.208 242 K C -0.137 176.393 176.600 -0.116 0.000 1.048 242 K CA 1.384 57.527 56.287 -0.241 0.000 0.932 242 K CB 0.258 32.453 32.500 -0.508 0.000 0.715 242 K HN 0.760 nan 8.250 nan 0.000 0.437 243 T N -0.209 114.282 114.554 -0.106 0.000 2.991 243 T HA 0.417 4.780 4.350 0.020 0.000 0.303 243 T C -1.374 173.361 174.700 0.057 0.000 1.015 243 T CA -0.805 61.324 62.100 0.047 0.000 1.007 243 T CB 1.323 70.301 68.868 0.184 0.000 1.034 243 T HN 0.098 nan 8.240 nan 0.000 0.446 244 C N 3.373 122.716 119.300 0.071 0.000 2.417 244 C HA 0.738 5.211 4.460 0.020 0.000 0.324 244 C C -0.135 174.888 174.990 0.056 0.000 1.240 244 C CA -0.883 58.187 59.018 0.086 0.000 1.632 244 C CB -0.143 27.666 27.740 0.115 0.000 2.241 244 C HN 0.831 nan 8.230 nan 0.000 0.499 245 I N 2.525 123.112 120.570 0.028 0.000 2.382 245 I HA 0.291 4.474 4.170 0.020 0.000 0.286 245 I C 0.167 176.306 176.117 0.037 0.000 1.002 245 I CA -0.011 61.324 61.300 0.059 0.000 1.135 245 I CB 0.610 38.677 38.000 0.112 0.000 1.288 245 I HN 0.697 nan 8.210 nan 0.000 0.448 246 H N 6.859 125.897 119.070 -0.052 0.000 2.594 246 H HA 0.357 4.925 4.556 0.020 0.000 0.304 246 H C -0.991 174.309 175.328 -0.046 0.000 1.068 246 H CA -1.085 54.920 56.048 -0.071 0.000 1.308 246 H CB 1.278 31.012 29.762 -0.048 0.000 1.409 246 H HN 0.464 nan 8.280 nan 0.000 0.460 247 L N 7.774 128.963 121.223 -0.057 0.000 2.295 247 L HA 0.138 4.490 4.340 0.020 0.000 0.288 247 L C -0.711 175.995 176.870 -0.272 0.000 1.079 247 L CA -0.404 54.357 54.840 -0.132 0.000 0.830 247 L CB 0.409 42.438 42.059 -0.049 0.000 1.200 247 L HN 0.488 nan 8.230 nan 0.000 0.438 248 V N 2.150 121.881 119.914 -0.304 0.000 2.266 248 V HA 0.461 4.594 4.120 0.020 0.000 0.271 248 V C 0.869 176.885 176.094 -0.129 0.000 1.032 248 V CA -0.389 61.747 62.300 -0.273 0.000 0.806 248 V CB 0.664 32.281 31.823 -0.343 0.000 1.052 248 V HN 0.855 nan 8.190 nan 0.000 0.449 249 E N 3.019 123.169 120.200 -0.084 0.000 2.077 249 E HA -0.058 4.304 4.350 0.020 0.000 0.193 249 E C -0.005 176.577 176.600 -0.030 0.000 0.989 249 E CA 1.215 57.590 56.400 -0.040 0.000 0.800 249 E CB 0.147 29.837 29.700 -0.016 0.000 0.746 249 E HN 0.798 nan 8.360 nan 0.000 0.452 250 N N 1.606 120.287 118.700 -0.031 0.000 2.483 250 N HA 0.044 4.796 4.740 0.020 0.000 0.267 250 N C -0.938 174.556 175.510 -0.027 0.000 0.998 250 N CA -0.098 52.940 53.050 -0.020 0.000 0.918 250 N CB 1.291 39.775 38.487 -0.005 0.000 1.215 250 N HN 0.184 nan 8.380 nan 0.000 0.500 251 E N 0.603 120.788 120.200 -0.026 0.000 2.261 251 E HA 0.137 4.499 4.350 0.020 0.000 0.308 251 E C 0.608 177.201 176.600 -0.012 0.000 1.400 251 E CA -0.603 55.783 56.400 -0.024 0.000 1.542 251 E CB -0.236 29.448 29.700 -0.026 0.000 1.369 251 E HN 0.297 nan 8.360 nan 0.000 0.493 258 Q N -0.515 119.305 119.800 0.034 0.000 2.286 258 Q HA 0.669 5.021 4.340 0.020 0.000 0.250 258 Q C -0.338 175.707 176.000 0.075 0.000 1.021 258 Q CA -0.841 54.998 55.803 0.059 0.000 0.930 258 Q CB 1.720 30.476 28.738 0.029 0.000 1.266 258 Q HN 0.435 nan 8.270 nan 0.000 0.491 259 T N 3.304 117.934 114.554 0.127 0.000 2.749 259 T HA 0.279 4.641 4.350 0.020 0.000 0.295 259 T C -2.224 172.488 174.700 0.020 0.000 0.936 259 T CA -1.080 61.107 62.100 0.145 0.000 1.060 259 T CB 0.417 69.436 68.868 0.253 0.000 0.904 259 T HN 0.321 nan 8.240 nan 0.000 0.500 260 P HA 0.205 nan 4.420 nan 0.000 0.271 260 P C -0.062 177.230 177.300 -0.013 0.000 1.216 260 P CA -0.454 62.622 63.100 -0.040 0.000 0.776 260 P CB 0.601 32.258 31.700 -0.071 0.000 0.881 261 E N 0.528 120.722 120.200 -0.010 0.000 2.529 261 E HA 0.202 4.564 4.350 0.020 0.000 0.259 261 E C 1.199 177.797 176.600 -0.004 0.000 0.966 261 E CA 1.346 57.745 56.400 -0.002 0.000 0.937 261 E CB -0.274 29.423 29.700 -0.005 0.000 0.923 261 E HN 0.802 nan 8.360 nan 0.000 0.468 262 G N 2.112 110.916 108.800 0.008 0.000 2.232 262 G HA2 -0.271 3.701 3.960 0.020 0.000 0.226 262 G HA3 -0.271 3.701 3.960 0.020 0.000 0.226 262 G C 0.301 175.215 174.900 0.022 0.000 0.996 262 G CA -0.158 44.949 45.100 0.010 0.000 0.626 262 G HN 0.810 nan 8.290 nan 0.000 0.509 263 A N 0.438 123.274 122.820 0.026 0.000 2.371 263 A HA 0.709 5.041 4.320 0.020 0.000 0.257 263 A C 0.543 178.163 177.584 0.060 0.000 1.089 263 A CA -0.049 52.015 52.037 0.045 0.000 0.794 263 A CB 0.273 19.303 19.000 0.051 0.000 1.029 263 A HN 0.744 nan 8.150 nan 0.000 0.488 264 I N 1.591 122.203 120.570 0.070 0.000 2.519 264 I HA 0.222 4.405 4.170 0.020 0.000 0.287 264 I C -0.365 175.795 176.117 0.073 0.000 1.047 264 I CA -0.270 61.072 61.300 0.070 0.000 1.381 264 I CB 1.413 39.462 38.000 0.081 0.000 1.417 264 I HN 0.256 nan 8.210 nan 0.000 0.540 265 V N 7.278 127.222 119.914 0.050 0.000 2.370 265 V HA 0.471 4.603 4.120 0.020 0.000 0.283 265 V C 0.051 176.147 176.094 0.004 0.000 1.023 265 V CA -0.418 61.892 62.300 0.017 0.000 0.857 265 V CB 1.314 33.140 31.823 0.005 0.000 0.985 265 V HN 0.554 nan 8.190 nan 0.000 0.443 266 I N 2.168 122.727 120.570 -0.018 0.000 3.042 266 I HA 0.691 4.873 4.170 0.020 0.000 0.310 266 I C 0.636 176.729 176.117 -0.040 0.000 1.117 266 I CA -0.521 60.775 61.300 -0.007 0.000 1.003 266 I CB 2.517 40.534 38.000 0.028 0.000 1.228 266 I HN 0.496 nan 8.210 nan 0.000 0.443 267 S N -0.131 115.556 115.700 -0.021 0.000 2.526 267 S HA 0.251 4.733 4.470 0.020 0.000 0.220 267 S C 0.095 174.689 174.600 -0.011 0.000 1.017 267 S CA -0.073 58.109 58.200 -0.030 0.000 0.930 267 S CB 0.021 63.208 63.200 -0.022 0.000 0.856 267 S HN 0.830 nan 8.310 nan 0.000 0.497 268 D N 0.074 120.479 120.400 0.009 0.000 2.927 268 D HA 0.282 4.934 4.640 0.020 0.000 0.219 268 D C 0.236 176.562 176.300 0.043 0.000 1.248 268 D CA -0.496 53.519 54.000 0.025 0.000 0.861 268 D CB 2.056 42.873 40.800 0.030 0.000 1.677 268 D HN 0.086 nan 8.370 nan 0.000 0.511 269 I N 3.159 123.763 120.570 0.057 0.000 2.567 269 I HA -0.167 4.015 4.170 0.020 0.000 0.257 269 I C 1.758 177.920 176.117 0.076 0.000 1.184 269 I CA 0.839 62.192 61.300 0.088 0.000 1.451 269 I CB 0.227 38.301 38.000 0.124 0.000 1.089 269 I HN 0.468 nan 8.210 nan 0.000 0.441 270 L N 0.168 121.424 121.223 0.055 0.000 2.456 270 L HA -0.140 4.212 4.340 0.020 0.000 0.224 270 L C 1.918 178.808 176.870 0.034 0.000 1.148 270 L CA 0.803 55.663 54.840 0.034 0.000 0.825 270 L CB -0.569 41.516 42.059 0.042 0.000 0.937 270 L HN 0.298 nan 8.230 nan 0.000 0.450 271 E N -0.177 120.061 120.200 0.064 0.000 2.418 271 E HA -0.174 4.189 4.350 0.020 0.000 0.197 271 E C 1.964 178.567 176.600 0.004 0.000 1.026 271 E CA 0.181 56.649 56.400 0.112 0.000 0.862 271 E CB 0.116 29.870 29.700 0.089 0.000 0.799 271 E HN 0.250 nan 8.360 nan 0.000 0.518 272 L N 1.623 122.819 121.223 -0.045 0.000 2.013 272 L HA -0.165 4.187 4.340 0.020 0.000 0.212 272 L C -0.904 175.766 176.870 -0.333 0.000 1.073 272 L CA 2.044 56.866 54.840 -0.031 0.000 0.753 272 L CB -1.036 41.110 42.059 0.144 0.000 0.890 272 L HN 0.103 nan 8.230 nan 0.000 0.432 273 P HA -0.116 nan 4.420 nan 0.000 0.228 273 P C 0.544 177.382 177.300 -0.769 0.000 1.151 273 P CA 1.504 63.735 63.100 -1.449 0.000 0.770 273 P CB -0.240 30.496 31.700 -1.608 0.000 0.786 274 H N -1.815 117.126 119.070 -0.215 0.000 2.551 274 H HA 0.136 4.704 4.556 0.020 0.000 0.271 274 H C 1.508 176.817 175.328 -0.031 0.000 0.984 274 H CA 0.038 56.027 56.048 -0.097 0.000 1.164 274 H CB 0.240 29.953 29.762 -0.081 0.000 1.437 274 H HN 0.036 nan 8.280 nan 0.000 0.550 275 V N -2.262 117.683 119.914 0.052 0.000 3.539 275 V HA 0.155 4.287 4.120 0.020 0.000 0.262 275 V C 0.716 176.877 176.094 0.112 0.000 1.381 275 V CA 0.341 62.693 62.300 0.088 0.000 1.060 275 V CB 0.602 32.481 31.823 0.094 0.000 0.842 275 V HN 0.142 nan 8.190 nan 0.000 0.445 276 V N -0.223 119.778 119.914 0.145 0.000 2.647 276 V HA 0.497 4.629 4.120 0.020 0.000 0.305 276 V C 1.547 177.793 176.094 0.254 0.000 1.162 276 V CA 0.451 62.871 62.300 0.200 0.000 1.248 276 V CB -0.692 31.285 31.823 0.258 0.000 1.508 276 V HN 0.434 nan 8.190 nan 0.000 0.647 277 S N 0.854 116.646 115.700 0.153 0.000 2.419 277 S HA -0.262 4.220 4.470 0.020 0.000 0.235 277 S C 1.545 176.258 174.600 0.188 0.000 1.019 277 S CA 1.684 59.973 58.200 0.148 0.000 0.982 277 S CB -0.541 62.697 63.200 0.063 0.000 0.789 277 S HN 0.863 nan 8.310 nan 0.000 0.490 278 D N 1.853 122.334 120.400 0.134 0.000 2.309 278 D HA -0.109 4.544 4.640 0.020 0.000 0.212 278 D C 1.699 178.033 176.300 0.057 0.000 0.968 278 D CA 0.661 54.714 54.000 0.088 0.000 0.882 278 D CB -0.447 40.394 40.800 0.068 0.000 0.918 278 D HN 0.506 nan 8.370 nan 0.000 0.503 279 L N -1.399 119.865 121.223 0.068 0.000 2.567 279 L HA 0.208 4.560 4.340 0.020 0.000 0.225 279 L C 0.568 177.313 176.870 -0.209 0.000 1.119 279 L CA -0.074 54.704 54.840 -0.102 0.000 0.871 279 L CB -0.077 41.866 42.059 -0.193 0.000 1.036 279 L HN -0.139 nan 8.230 nan 0.000 0.459 280 F N 0.000 119.933 119.950 -0.028 0.000 2.286 280 F HA 0.000 4.538 4.527 0.019 0.000 0.279 280 F CA 0.000 57.978 58.000 -0.037 0.000 1.383 280 F CB 0.000 38.967 39.000 -0.055 0.000 1.145 280 F HN 0.000 nan 8.300 nan 0.000 0.574