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 1efr_1_G DATA FIRST_RESID 1 DATA SEQUENCE ATLKDITRRL KSIKNIQKIT KSMKMVAAAK YARAERELKP ARVYXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXLCGA IHSSVAKQMK XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXLA NIIYYSLKES TTSEQSARMT AMDNASKNAS EMIDKLTLTF DATA SEQUENCE NRTRQAVITK ELIEIISGAA AL 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.577 177.584 -0.012 0.000 1.274 1 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 1 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 2 T N 2.225 116.777 114.554 -0.003 0.000 2.886 2 T HA 0.464 4.814 4.350 0.000 0.000 0.292 2 T C 1.330 176.035 174.700 0.007 0.000 1.012 2 T CA -0.597 61.499 62.100 -0.007 0.000 0.982 2 T CB 1.222 70.092 68.868 0.003 0.000 1.018 2 T HN 0.575 nan 8.240 nan 0.000 0.451 3 L N 1.463 122.676 121.223 -0.017 0.000 2.129 3 L HA -0.139 4.201 4.340 0.000 0.000 0.212 3 L C 2.630 179.568 176.870 0.114 0.000 1.087 3 L CA 1.154 56.007 54.840 0.021 0.000 0.757 3 L CB -0.407 41.615 42.059 -0.061 0.000 0.896 3 L HN 0.493 nan 8.230 nan 0.000 0.434 4 K N 0.131 120.570 120.400 0.065 0.000 2.148 4 K HA -0.130 4.190 4.320 0.000 0.000 0.204 4 K C 1.579 178.213 176.600 0.056 0.000 1.050 4 K CA 1.308 57.632 56.287 0.062 0.000 0.942 4 K CB -0.197 32.326 32.500 0.038 0.000 0.724 4 K HN 0.337 nan 8.250 nan 0.000 0.446 5 D N 0.362 120.791 120.400 0.048 0.000 2.110 5 D HA -0.018 4.622 4.640 0.000 0.000 0.202 5 D C 1.936 178.269 176.300 0.056 0.000 0.975 5 D CA 0.757 54.781 54.000 0.040 0.000 0.839 5 D CB -0.147 40.669 40.800 0.027 0.000 0.996 5 D HN 0.118 nan 8.370 nan 0.000 0.464 6 I N 0.854 121.473 120.570 0.082 0.000 2.361 6 I HA -0.204 3.966 4.170 0.000 0.000 0.251 6 I C 1.831 178.022 176.117 0.123 0.000 1.133 6 I CA 1.046 62.414 61.300 0.114 0.000 1.413 6 I CB -0.473 37.628 38.000 0.170 0.000 1.073 6 I HN -0.010 nan 8.210 nan 0.000 0.424 7 T N 0.209 114.846 114.554 0.137 0.000 2.915 7 T HA -0.133 4.217 4.350 0.000 0.000 0.269 7 T C 1.963 176.683 174.700 0.033 0.000 1.071 7 T CA 0.857 63.006 62.100 0.081 0.000 1.132 7 T CB -0.206 68.719 68.868 0.095 0.000 0.878 7 T HN 0.328 nan 8.240 nan 0.000 0.479 8 R N 1.174 121.697 120.500 0.038 0.000 2.064 8 R HA -0.024 4.316 4.340 0.000 0.000 0.228 8 R C 2.651 178.959 176.300 0.013 0.000 1.144 8 R CA 1.142 57.254 56.100 0.021 0.000 0.932 8 R CB -0.055 30.257 30.300 0.020 0.000 0.833 8 R HN 0.297 nan 8.270 nan 0.000 0.429 9 R N 0.514 121.025 120.500 0.019 0.000 2.115 9 R HA -0.204 4.136 4.340 0.000 0.000 0.239 9 R C 2.528 178.831 176.300 0.005 0.000 1.133 9 R CA 1.850 57.959 56.100 0.013 0.000 0.935 9 R CB -0.915 29.397 30.300 0.020 0.000 0.853 9 R HN 0.288 nan 8.270 nan 0.000 0.433 10 L N 1.196 122.423 121.223 0.006 0.000 2.021 10 L HA -0.276 4.064 4.340 0.000 0.000 0.215 10 L C 2.642 179.495 176.870 -0.029 0.000 1.074 10 L CA 1.705 56.535 54.840 -0.017 0.000 0.760 10 L CB -0.320 41.716 42.059 -0.039 0.000 0.889 10 L HN 0.249 nan 8.230 nan 0.000 0.433 11 K N -0.652 119.732 120.400 -0.026 0.000 2.009 11 K HA -0.218 4.102 4.320 0.000 0.000 0.210 11 K C 2.311 178.900 176.600 -0.018 0.000 1.049 11 K CA 1.974 58.245 56.287 -0.026 0.000 0.929 11 K CB -0.262 32.227 32.500 -0.018 0.000 0.714 11 K HN 0.461 nan 8.250 nan 0.000 0.440 12 S N 1.205 116.899 115.700 -0.011 0.000 2.338 12 S HA -0.123 4.347 4.470 0.000 0.000 0.218 12 S C 2.076 176.670 174.600 -0.009 0.000 1.032 12 S CA 0.953 59.148 58.200 -0.008 0.000 0.999 12 S CB -0.602 62.596 63.200 -0.004 0.000 0.905 12 S HN 0.228 nan 8.310 nan 0.000 0.439 13 I N 1.988 122.553 120.570 -0.008 0.000 2.399 13 I HA -0.184 3.986 4.170 0.000 0.000 0.254 13 I C 2.649 178.758 176.117 -0.013 0.000 1.146 13 I CA 1.276 62.570 61.300 -0.009 0.000 1.412 13 I CB -0.235 37.762 38.000 -0.006 0.000 1.076 13 I HN 0.361 nan 8.210 nan 0.000 0.432 14 K N 0.292 120.681 120.400 -0.018 0.000 2.057 14 K HA -0.147 4.173 4.320 0.000 0.000 0.207 14 K C 1.872 178.461 176.600 -0.017 0.000 1.049 14 K CA 1.223 57.497 56.287 -0.021 0.000 0.931 14 K CB -0.216 32.266 32.500 -0.030 0.000 0.714 14 K HN 0.438 nan 8.250 nan 0.000 0.440 15 N N 1.037 119.727 118.700 -0.015 0.000 2.062 15 N HA -0.111 4.629 4.740 0.000 0.000 0.191 15 N C 2.013 177.516 175.510 -0.010 0.000 1.042 15 N CA 1.115 54.157 53.050 -0.012 0.000 0.845 15 N CB -0.143 38.337 38.487 -0.011 0.000 1.024 15 N HN 0.084 nan 8.380 nan 0.000 0.424 16 I N 1.729 122.294 120.570 -0.010 0.000 2.236 16 I HA -0.320 3.850 4.170 0.000 0.000 0.249 16 I C 2.828 178.940 176.117 -0.010 0.000 1.102 16 I CA 1.194 62.489 61.300 -0.009 0.000 1.365 16 I CB -0.300 37.695 38.000 -0.008 0.000 1.051 16 I HN 0.284 nan 8.210 nan 0.000 0.420 17 Q N 1.676 121.470 119.800 -0.011 0.000 2.084 17 Q HA -0.220 4.120 4.340 0.000 0.000 0.202 17 Q C 2.018 178.012 176.000 -0.010 0.000 0.978 17 Q CA 1.712 57.509 55.803 -0.011 0.000 0.844 17 Q CB -0.038 28.693 28.738 -0.012 0.000 0.898 17 Q HN 0.498 nan 8.270 nan 0.000 0.426 18 K N -0.045 120.348 120.400 -0.010 0.000 2.103 18 K HA -0.028 4.292 4.320 0.000 0.000 0.204 18 K C 2.354 178.949 176.600 -0.008 0.000 1.052 18 K CA 0.990 57.272 56.287 -0.009 0.000 0.945 18 K CB -0.047 32.447 32.500 -0.010 0.000 0.722 18 K HN 0.226 nan 8.250 nan 0.000 0.443 19 I N 0.799 121.364 120.570 -0.008 0.000 2.090 19 I HA -0.305 3.865 4.170 0.000 0.000 0.236 19 I C 2.365 178.478 176.117 -0.006 0.000 1.064 19 I CA 1.422 62.719 61.300 -0.006 0.000 1.324 19 I CB -0.716 37.281 38.000 -0.006 0.000 1.044 19 I HN 0.123 nan 8.210 nan 0.000 0.399 20 T N 0.666 115.215 114.554 -0.008 0.000 2.649 20 T HA -0.329 4.021 4.350 0.000 0.000 0.268 20 T C 1.929 176.623 174.700 -0.009 0.000 1.036 20 T CA 2.193 64.287 62.100 -0.010 0.000 1.157 20 T CB -0.322 68.539 68.868 -0.012 0.000 0.861 20 T HN 0.333 nan 8.240 nan 0.000 0.445 21 K N 0.531 120.926 120.400 -0.008 0.000 2.097 21 K HA -0.105 4.215 4.320 0.000 0.000 0.206 21 K C 2.600 179.197 176.600 -0.004 0.000 1.049 21 K CA 1.711 57.994 56.287 -0.007 0.000 0.933 21 K CB -0.311 32.185 32.500 -0.007 0.000 0.717 21 K HN 0.339 nan 8.250 nan 0.000 0.442 22 S N 0.593 116.290 115.700 -0.004 0.000 2.368 22 S HA -0.145 4.325 4.470 0.000 0.000 0.224 22 S C 2.052 176.652 174.600 0.000 0.000 1.029 22 S CA 1.239 59.438 58.200 -0.001 0.000 0.988 22 S CB -0.234 62.965 63.200 -0.002 0.000 0.838 22 S HN 0.384 nan 8.310 nan 0.000 0.462 23 M N 1.302 120.901 119.600 -0.002 0.000 2.213 23 M HA -0.091 4.389 4.480 0.000 0.000 0.263 23 M C 2.454 178.753 176.300 -0.000 0.000 1.062 23 M CA 1.701 57.001 55.300 -0.001 0.000 1.105 23 M CB -0.460 32.138 32.600 -0.004 0.000 1.385 23 M HN 0.470 nan 8.290 nan 0.000 0.417 24 K N 1.166 121.565 120.400 -0.003 0.000 2.025 24 K HA -0.117 4.203 4.320 0.000 0.000 0.207 24 K C 1.876 178.482 176.600 0.009 0.000 1.049 24 K CA 1.325 57.610 56.287 -0.003 0.000 0.933 24 K CB -0.120 32.375 32.500 -0.008 0.000 0.714 24 K HN 0.272 nan 8.250 nan 0.000 0.438 25 M N 0.999 120.604 119.600 0.010 0.000 2.144 25 M HA -0.186 4.294 4.480 0.000 0.000 0.260 25 M C 2.158 178.471 176.300 0.021 0.000 1.067 25 M CA 1.460 56.769 55.300 0.016 0.000 1.095 25 M CB -0.154 32.452 32.600 0.010 0.000 1.365 25 M HN 0.026 nan 8.290 nan 0.000 0.406 26 V N 0.155 120.079 119.914 0.017 0.000 2.229 26 V HA -0.245 3.875 4.120 0.000 0.000 0.243 26 V C 2.565 178.679 176.094 0.032 0.000 1.042 26 V CA 2.033 64.345 62.300 0.020 0.000 1.000 26 V CB -1.378 30.453 31.823 0.013 0.000 0.637 26 V HN 0.540 nan 8.190 nan 0.000 0.446 27 A N -0.006 122.832 122.820 0.029 0.000 2.042 27 A HA -0.230 4.090 4.320 0.000 0.000 0.222 27 A C 2.328 179.963 177.584 0.085 0.000 1.167 27 A CA 2.483 54.543 52.037 0.039 0.000 0.649 27 A CB -0.747 18.257 19.000 0.006 0.000 0.809 27 A HN 0.648 nan 8.150 nan 0.000 0.457 28 A N -0.545 122.325 122.820 0.083 0.000 1.930 28 A HA 0.303 4.623 4.320 0.000 0.000 0.215 28 A C 2.489 180.157 177.584 0.139 0.000 1.176 28 A CA 1.683 53.809 52.037 0.149 0.000 0.632 28 A CB -0.969 18.093 19.000 0.103 0.000 0.819 28 A HN 1.026 nan 8.150 nan 0.000 0.445 29 A N 0.568 123.431 122.820 0.073 0.000 1.841 29 A HA -0.215 4.105 4.320 0.000 0.000 0.216 29 A C 2.106 179.709 177.584 0.031 0.000 1.199 29 A CA 1.932 53.992 52.037 0.038 0.000 0.621 29 A CB -0.607 18.407 19.000 0.024 0.000 0.835 29 A HN 0.510 nan 8.150 nan 0.000 0.445 30 K N -1.648 118.780 120.400 0.047 0.000 2.063 30 K HA -0.209 4.111 4.320 0.000 0.000 0.208 30 K C 1.988 178.622 176.600 0.056 0.000 1.048 30 K CA 1.800 58.111 56.287 0.040 0.000 0.928 30 K CB -0.478 32.047 32.500 0.043 0.000 0.713 30 K HN 0.647 nan 8.250 nan 0.000 0.442 31 Y N 1.729 122.019 120.300 -0.017 0.000 2.333 31 Y HA -0.195 4.355 4.550 0.000 0.000 0.290 31 Y C 2.085 177.975 175.900 -0.017 0.000 1.144 31 Y CA 0.817 58.905 58.100 -0.019 0.000 1.228 31 Y CB -0.318 38.131 38.460 -0.018 0.000 0.985 31 Y HN 0.054 nan 8.280 nan 0.000 0.542 32 A N 1.151 123.830 122.820 -0.236 0.000 1.841 32 A HA -0.165 4.155 4.320 0.000 0.000 0.214 32 A C 2.337 179.777 177.584 -0.239 0.000 1.195 32 A CA 1.743 53.596 52.037 -0.307 0.000 0.611 32 A CB -0.677 18.243 19.000 -0.133 0.000 0.835 32 A HN 0.521 nan 8.150 nan 0.000 0.443 33 R N -0.216 120.208 120.500 -0.127 0.000 2.134 33 R HA -0.229 4.111 4.340 0.000 0.000 0.248 33 R C 2.425 178.666 176.300 -0.098 0.000 1.143 33 R CA 1.566 57.614 56.100 -0.085 0.000 0.957 33 R CB -0.773 29.499 30.300 -0.046 0.000 0.867 33 R HN 0.515 nan 8.270 nan 0.000 0.441 34 A N 1.281 124.039 122.820 -0.105 0.000 1.883 34 A HA -0.251 4.069 4.320 0.000 0.000 0.217 34 A C 2.101 179.614 177.584 -0.118 0.000 1.186 34 A CA 1.703 53.689 52.037 -0.086 0.000 0.624 34 A CB -0.540 18.450 19.000 -0.017 0.000 0.822 34 A HN 0.469 nan 8.150 nan 0.000 0.444 35 E N -0.571 119.489 120.200 -0.233 0.000 2.160 35 E HA -0.225 4.125 4.350 0.000 0.000 0.195 35 E C 2.217 178.749 176.600 -0.114 0.000 0.991 35 E CA 1.244 57.522 56.400 -0.202 0.000 0.810 35 E CB -0.013 29.480 29.700 -0.345 0.000 0.742 35 E HN 0.648 nan 8.360 nan 0.000 0.466 36 R N 0.203 120.638 120.500 -0.109 0.000 2.052 36 R HA -0.024 4.316 4.340 0.000 0.000 0.226 36 R C 2.368 178.650 176.300 -0.030 0.000 1.145 36 R CA 1.271 57.336 56.100 -0.060 0.000 0.952 36 R CB -0.228 30.038 30.300 -0.056 0.000 0.847 36 R HN 0.136 nan 8.270 nan 0.000 0.431 37 E N 0.820 121.000 120.200 -0.034 0.000 2.267 37 E HA -0.217 4.133 4.350 0.000 0.000 0.197 37 E C 1.913 178.507 176.600 -0.011 0.000 0.998 37 E CA 0.845 57.238 56.400 -0.012 0.000 0.830 37 E CB -0.063 29.623 29.700 -0.024 0.000 0.751 37 E HN 0.110 nan 8.360 nan 0.000 0.491 38 L N 1.599 122.803 121.223 -0.032 0.000 2.017 38 L HA -0.209 4.131 4.340 0.000 0.000 0.208 38 L C 1.893 178.776 176.870 0.022 0.000 1.073 38 L CA 1.771 56.595 54.840 -0.027 0.000 0.745 38 L CB -0.281 41.758 42.059 -0.033 0.000 0.894 38 L HN -0.151 nan 8.230 nan 0.000 0.432 39 K N 0.214 120.628 120.400 0.023 0.000 2.044 39 K HA -0.220 4.100 4.320 0.000 0.000 0.224 39 K C 0.229 176.880 176.600 0.086 0.000 1.056 39 K CA 2.530 58.844 56.287 0.045 0.000 0.962 39 K CB -2.602 29.915 32.500 0.029 0.000 0.730 39 K HN 0.408 nan 8.250 nan 0.000 0.453 40 P HA -0.033 nan 4.420 nan 0.000 0.215 40 P C 1.296 178.745 177.300 0.249 0.000 1.157 40 P CA 1.719 64.914 63.100 0.159 0.000 0.859 40 P CB -0.200 31.591 31.700 0.150 0.000 0.786 41 A N 0.228 123.180 122.820 0.219 0.000 2.084 41 A HA -0.225 4.095 4.320 0.000 0.000 0.221 41 A C 2.227 180.024 177.584 0.356 0.000 1.161 41 A CA 1.458 53.660 52.037 0.277 0.000 0.653 41 A CB -1.058 18.013 19.000 0.117 0.000 0.802 41 A HN 0.138 nan 8.150 nan 0.000 0.457 42 R N -1.014 119.651 120.500 0.276 0.000 2.119 42 R HA 0.040 4.380 4.340 0.000 0.000 0.222 42 R C 0.279 176.745 176.300 0.276 0.000 1.088 42 R CA 0.781 57.067 56.100 0.309 0.000 0.984 42 R CB -0.176 30.246 30.300 0.202 0.000 0.884 42 R HN 0.283 nan 8.270 nan 0.000 0.447 43 V N 2.211 122.275 119.914 0.250 0.000 1.984 43 V HA 0.097 4.217 4.120 0.000 0.000 0.272 43 V C -0.929 175.295 176.094 0.217 0.000 1.706 43 V CA 0.545 62.948 62.300 0.172 0.000 1.644 43 V CB -1.180 30.709 31.823 0.109 0.000 1.509 43 V HN 0.183 nan 8.190 nan 0.000 0.511 78 C N 2.079 121.280 119.300 -0.165 0.000 2.778 78 C HA 0.803 5.263 4.460 0.000 0.000 0.252 78 C C 1.566 176.448 174.990 -0.179 0.000 1.693 78 C CA 0.284 59.208 59.018 -0.156 0.000 1.724 78 C CB -0.691 26.984 27.740 -0.110 0.000 3.153 78 C HN 1.430 nan 8.230 nan 0.000 0.493 79 G N 1.592 110.303 108.800 -0.149 0.000 2.512 79 G HA2 0.008 3.968 3.960 0.000 0.000 0.254 79 G HA3 0.008 3.968 3.960 0.000 0.000 0.254 79 G C 0.443 175.255 174.900 -0.146 0.000 1.199 79 G CA 0.179 45.205 45.100 -0.124 0.000 0.941 79 G HN 1.173 nan 8.290 nan 0.000 0.569 80 A N -0.207 122.546 122.820 -0.112 0.000 2.640 80 A HA 0.619 4.939 4.320 0.000 0.000 0.282 80 A C 1.835 179.366 177.584 -0.089 0.000 1.357 80 A CA 0.613 52.592 52.037 -0.096 0.000 0.946 80 A CB -0.406 18.558 19.000 -0.060 0.000 1.065 80 A HN 0.609 nan 8.150 nan 0.000 0.541 81 I N 0.184 120.671 120.570 -0.137 0.000 2.138 81 I HA -0.224 3.946 4.170 0.000 0.000 0.225 81 I C 2.230 178.370 176.117 0.039 0.000 1.057 81 I CA 1.852 63.118 61.300 -0.056 0.000 1.343 81 I CB -1.728 36.254 38.000 -0.030 0.000 1.118 81 I HN 0.643 nan 8.210 nan 0.000 0.395 82 H N 0.889 119.947 119.070 -0.020 0.000 2.437 82 H HA -0.164 4.392 4.556 0.000 0.000 0.296 82 H C 2.382 177.703 175.328 -0.013 0.000 1.121 82 H CA 1.478 57.517 56.048 -0.016 0.000 1.255 82 H CB -0.289 29.464 29.762 -0.015 0.000 1.366 82 H HN 0.472 nan 8.280 nan 0.000 0.512 83 S N 0.210 115.942 115.700 0.055 0.000 2.362 83 S HA -0.121 4.349 4.470 0.000 0.000 0.221 83 S C 2.295 176.906 174.600 0.019 0.000 1.032 83 S CA 0.785 59.000 58.200 0.025 0.000 0.973 83 S CB -0.308 62.888 63.200 -0.008 0.000 0.849 83 S HN 0.269 nan 8.310 nan 0.000 0.465 84 S N 1.817 117.522 115.700 0.008 0.000 2.380 84 S HA -0.143 4.327 4.470 0.000 0.000 0.229 84 S C 2.143 176.752 174.600 0.016 0.000 1.043 84 S CA 1.686 59.890 58.200 0.006 0.000 1.038 84 S CB -0.926 62.272 63.200 -0.002 0.000 0.872 84 S HN 0.769 nan 8.310 nan 0.000 0.456 85 V N 0.435 120.366 119.914 0.028 0.000 2.379 85 V HA 0.034 4.154 4.120 0.000 0.000 0.245 85 V C 2.295 178.403 176.094 0.024 0.000 1.044 85 V CA 1.435 63.751 62.300 0.026 0.000 1.036 85 V CB -1.457 30.383 31.823 0.029 0.000 0.664 85 V HN 0.397 nan 8.190 nan 0.000 0.453 86 A N 1.054 123.892 122.820 0.031 0.000 1.869 86 A HA -0.300 4.020 4.320 0.000 0.000 0.218 86 A C 2.290 179.884 177.584 0.017 0.000 1.203 86 A CA 2.860 54.912 52.037 0.026 0.000 0.638 86 A CB -0.837 18.183 19.000 0.033 0.000 0.831 86 A HN 0.665 nan 8.150 nan 0.000 0.450 87 K N -1.138 119.271 120.400 0.015 0.000 1.978 87 K HA -0.223 4.097 4.320 0.000 0.000 0.214 87 K C 2.348 178.954 176.600 0.010 0.000 1.049 87 K CA 1.801 58.094 56.287 0.010 0.000 0.939 87 K CB -0.254 32.250 32.500 0.007 0.000 0.721 87 K HN 0.613 nan 8.250 nan 0.000 0.441 88 Q N 0.524 120.330 119.800 0.011 0.000 2.561 88 Q HA -0.074 4.266 4.340 0.000 0.000 0.217 88 Q C 1.652 177.659 176.000 0.012 0.000 0.980 88 Q CA 0.655 56.464 55.803 0.011 0.000 0.927 88 Q CB 0.054 28.799 28.738 0.012 0.000 0.980 88 Q HN 0.289 nan 8.270 nan 0.000 0.525 89 M N -0.641 118.967 119.600 0.012 0.000 2.556 89 M HA 0.099 4.579 4.480 0.000 0.000 0.245 89 M C -0.128 176.178 176.300 0.010 0.000 1.128 89 M CA 0.495 55.802 55.300 0.012 0.000 1.069 89 M CB 0.455 33.062 32.600 0.012 0.000 1.469 89 M HN -0.144 nan 8.290 nan 0.000 0.494 210 A N 0.488 123.344 122.820 0.059 0.000 1.916 210 A HA -0.392 3.928 4.320 0.000 0.000 0.224 210 A C 1.796 179.440 177.584 0.099 0.000 1.366 210 A CA 3.121 55.200 52.037 0.070 0.000 0.692 210 A CB -1.692 17.335 19.000 0.045 0.000 0.841 210 A HN 0.782 nan 8.150 nan 0.000 0.480 211 N N -0.752 118.003 118.700 0.092 0.000 2.091 211 N HA -0.194 4.546 4.740 0.000 0.000 0.193 211 N C 1.511 177.127 175.510 0.177 0.000 1.021 211 N CA 2.037 55.166 53.050 0.132 0.000 0.862 211 N CB -0.151 38.406 38.487 0.115 0.000 1.018 211 N HN 0.462 nan 8.380 nan 0.000 0.429 212 I N 0.771 121.426 120.570 0.142 0.000 3.035 212 I HA -0.038 4.132 4.170 0.000 0.000 0.271 212 I C 2.190 178.434 176.117 0.213 0.000 1.190 212 I CA 0.125 61.526 61.300 0.168 0.000 1.472 212 I CB -0.752 37.303 38.000 0.091 0.000 1.116 212 I HN 0.130 nan 8.210 nan 0.000 0.443 213 I N 0.788 121.450 120.570 0.154 0.000 2.163 213 I HA -0.343 3.827 4.170 0.000 0.000 0.243 213 I C 2.655 178.857 176.117 0.142 0.000 1.085 213 I CA 1.808 63.183 61.300 0.124 0.000 1.347 213 I CB -1.328 36.727 38.000 0.092 0.000 1.044 213 I HN 0.254 nan 8.210 nan 0.000 0.408 214 Y N 0.350 120.667 120.300 0.029 0.000 2.421 214 Y HA -0.288 4.262 4.550 0.000 0.000 0.292 214 Y C 2.534 178.440 175.900 0.010 0.000 1.136 214 Y CA 1.201 59.292 58.100 -0.015 0.000 1.255 214 Y CB -0.559 37.855 38.460 -0.076 0.000 0.991 214 Y HN 0.197 nan 8.280 nan 0.000 0.552 215 Y N 0.920 121.248 120.300 0.048 0.000 2.109 215 Y HA -0.162 4.388 4.550 0.000 0.000 0.281 215 Y C 2.990 178.843 175.900 -0.078 0.000 1.113 215 Y CA 2.336 60.426 58.100 -0.017 0.000 1.098 215 Y CB -1.117 37.388 38.460 0.075 0.000 0.996 215 Y HN 0.192 nan 8.280 nan 0.000 0.485 216 S N 0.006 115.713 115.700 0.011 0.000 2.420 216 S HA -0.221 4.249 4.470 0.000 0.000 0.237 216 S C 1.862 176.369 174.600 -0.156 0.000 1.023 216 S CA 1.649 59.793 58.200 -0.093 0.000 0.991 216 S CB -0.914 62.308 63.200 0.036 0.000 0.792 216 S HN 0.364 nan 8.310 nan 0.000 0.488 217 L N 1.631 122.765 121.223 -0.149 0.000 1.982 217 L HA 0.162 4.502 4.340 0.000 0.000 0.206 217 L C 2.653 179.364 176.870 -0.266 0.000 1.078 217 L CA 1.671 56.406 54.840 -0.175 0.000 0.749 217 L CB -0.744 41.228 42.059 -0.146 0.000 0.894 217 L HN 0.141 nan 8.230 nan 0.000 0.436 218 K N -0.032 120.110 120.400 -0.430 0.000 2.444 218 K HA -0.185 4.135 4.320 0.000 0.000 0.200 218 K C 1.771 178.172 176.600 -0.331 0.000 1.045 218 K CA 0.960 56.964 56.287 -0.471 0.000 0.934 218 K CB -0.016 32.019 32.500 -0.775 0.000 0.756 218 K HN 0.441 nan 8.250 nan 0.000 0.477 219 E N -0.541 119.452 120.200 -0.345 0.000 2.110 219 E HA -0.015 4.335 4.350 0.000 0.000 0.193 219 E C 1.714 178.211 176.600 -0.172 0.000 0.950 219 E CA 0.299 56.525 56.400 -0.291 0.000 0.840 219 E CB -0.270 29.168 29.700 -0.435 0.000 0.809 219 E HN 0.012 nan 8.360 nan 0.000 0.465 220 S N 0.860 116.465 115.700 -0.159 0.000 2.571 220 S HA -0.116 4.354 4.470 0.000 0.000 0.245 220 S C 1.837 176.399 174.600 -0.063 0.000 0.976 220 S CA 1.698 59.844 58.200 -0.090 0.000 0.954 220 S CB -0.233 62.922 63.200 -0.075 0.000 0.756 220 S HN 0.429 nan 8.310 nan 0.000 0.535 221 T N -2.881 111.625 114.554 -0.079 0.000 3.000 221 T HA 0.082 4.432 4.350 0.000 0.000 0.248 221 T C 1.663 176.358 174.700 -0.007 0.000 1.034 221 T CA 0.851 62.925 62.100 -0.044 0.000 1.060 221 T CB -0.396 68.437 68.868 -0.058 0.000 0.983 221 T HN 0.282 nan 8.240 nan 0.000 0.482 222 T N 2.058 116.604 114.554 -0.013 0.000 2.770 222 T HA -0.003 4.347 4.350 0.000 0.000 0.263 222 T C 2.300 177.034 174.700 0.057 0.000 1.039 222 T CA 1.514 63.653 62.100 0.066 0.000 1.142 222 T CB -0.586 68.314 68.868 0.054 0.000 0.868 222 T HN 0.409 nan 8.240 nan 0.000 0.435 223 S N 1.096 116.795 115.700 -0.002 0.000 2.383 223 S HA -0.130 4.340 4.470 0.000 0.000 0.229 223 S C 2.016 176.596 174.600 -0.032 0.000 1.030 223 S CA 1.058 59.242 58.200 -0.026 0.000 1.002 223 S CB -0.245 62.937 63.200 -0.031 0.000 0.829 223 S HN 0.532 nan 8.310 nan 0.000 0.467 224 E N 0.873 121.069 120.200 -0.007 0.000 2.008 224 E HA -0.135 4.215 4.350 0.000 0.000 0.191 224 E C 1.968 178.563 176.600 -0.008 0.000 0.986 224 E CA 0.823 57.228 56.400 0.009 0.000 0.807 224 E CB -0.074 29.653 29.700 0.045 0.000 0.766 224 E HN 0.297 nan 8.360 nan 0.000 0.450 225 Q N 0.345 120.154 119.800 0.016 0.000 2.376 225 Q HA -0.102 4.238 4.340 0.000 0.000 0.211 225 Q C 2.116 178.085 176.000 -0.052 0.000 0.986 225 Q CA 0.856 56.677 55.803 0.029 0.000 0.886 225 Q CB -0.156 28.643 28.738 0.102 0.000 0.927 225 Q HN 0.140 nan 8.270 nan 0.000 0.457 226 S N 0.628 116.245 115.700 -0.137 0.000 2.348 226 S HA 0.003 4.473 4.470 0.000 0.000 0.219 226 S C 2.004 176.460 174.600 -0.240 0.000 1.033 226 S CA 0.798 58.775 58.200 -0.371 0.000 0.974 226 S CB -0.177 62.812 63.200 -0.352 0.000 0.868 226 S HN 0.530 nan 8.310 nan 0.000 0.459 227 A N 2.152 124.885 122.820 -0.146 0.000 1.883 227 A HA -0.180 4.140 4.320 0.000 0.000 0.217 227 A C 2.056 179.582 177.584 -0.098 0.000 1.186 227 A CA 1.976 53.945 52.037 -0.113 0.000 0.624 227 A CB -0.653 18.291 19.000 -0.093 0.000 0.822 227 A HN 0.475 nan 8.150 nan 0.000 0.444 228 R N -0.912 119.542 120.500 -0.076 0.000 2.091 228 R HA -0.142 4.198 4.340 0.000 0.000 0.238 228 R C 2.251 178.516 176.300 -0.058 0.000 1.136 228 R CA 1.865 57.931 56.100 -0.056 0.000 0.959 228 R CB -0.379 29.905 30.300 -0.026 0.000 0.856 228 R HN 0.580 nan 8.270 nan 0.000 0.437 229 M N 0.163 119.720 119.600 -0.073 0.000 2.115 229 M HA -0.194 4.286 4.480 0.000 0.000 0.258 229 M C 1.783 178.038 176.300 -0.074 0.000 1.071 229 M CA 2.487 57.745 55.300 -0.070 0.000 1.100 229 M CB -0.288 32.253 32.600 -0.098 0.000 1.292 229 M HN 0.238 nan 8.290 nan 0.000 0.415 230 T N 0.930 115.423 114.554 -0.102 0.000 2.759 230 T HA -0.109 4.241 4.350 0.000 0.000 0.269 230 T C 1.715 176.378 174.700 -0.062 0.000 1.042 230 T CA 1.499 63.549 62.100 -0.082 0.000 1.140 230 T CB -0.482 68.328 68.868 -0.096 0.000 0.864 230 T HN 0.606 nan 8.240 nan 0.000 0.455 231 A N 1.954 124.736 122.820 -0.064 0.000 1.858 231 A HA -0.083 4.237 4.320 0.000 0.000 0.216 231 A C 2.274 179.833 177.584 -0.042 0.000 1.190 231 A CA 1.502 53.507 52.037 -0.054 0.000 0.617 231 A CB -0.543 18.419 19.000 -0.062 0.000 0.827 231 A HN 0.331 nan 8.150 nan 0.000 0.443 232 M N -0.289 119.288 119.600 -0.039 0.000 2.296 232 M HA -0.102 4.378 4.480 0.000 0.000 0.265 232 M C 1.626 177.911 176.300 -0.025 0.000 1.064 232 M CA 1.677 56.960 55.300 -0.028 0.000 1.109 232 M CB -1.565 31.021 32.600 -0.022 0.000 1.396 232 M HN 0.621 nan 8.290 nan 0.000 0.430 233 D N 1.051 121.433 120.400 -0.029 0.000 2.097 233 D HA -0.169 4.471 4.640 0.000 0.000 0.195 233 D C 1.555 177.841 176.300 -0.023 0.000 0.989 233 D CA 1.427 55.412 54.000 -0.025 0.000 0.827 233 D CB 0.095 40.878 40.800 -0.029 0.000 0.966 233 D HN 0.274 nan 8.370 nan 0.000 0.456 234 N N 0.192 118.876 118.700 -0.026 0.000 2.354 234 N HA -0.027 4.713 4.740 0.000 0.000 0.179 234 N C 1.675 177.173 175.510 -0.021 0.000 1.021 234 N CA 0.951 53.987 53.050 -0.023 0.000 0.887 234 N CB -0.347 38.124 38.487 -0.027 0.000 0.974 234 N HN 0.281 nan 8.380 nan 0.000 0.437 235 A N 1.279 124.086 122.820 -0.022 0.000 1.902 235 A HA -0.114 4.206 4.320 0.000 0.000 0.217 235 A C 2.387 179.962 177.584 -0.015 0.000 1.181 235 A CA 1.877 53.902 52.037 -0.019 0.000 0.623 235 A CB -0.605 18.383 19.000 -0.020 0.000 0.818 235 A HN 0.418 nan 8.150 nan 0.000 0.443 236 S N -0.112 115.579 115.700 -0.015 0.000 2.436 236 S HA -0.054 4.416 4.470 0.000 0.000 0.228 236 S C 1.714 176.307 174.600 -0.012 0.000 1.014 236 S CA 1.095 59.287 58.200 -0.012 0.000 0.950 236 S CB -0.194 62.999 63.200 -0.011 0.000 0.784 236 S HN 0.602 nan 8.310 nan 0.000 0.504 237 K N 1.581 121.974 120.400 -0.013 0.000 2.097 237 K HA 0.004 4.324 4.320 0.000 0.000 0.206 237 K C 1.783 178.377 176.600 -0.010 0.000 1.049 237 K CA 1.271 57.551 56.287 -0.011 0.000 0.933 237 K CB -0.211 32.282 32.500 -0.012 0.000 0.717 237 K HN 0.270 nan 8.250 nan 0.000 0.442 238 N N 1.038 119.731 118.700 -0.011 0.000 2.080 238 N HA -0.119 4.621 4.740 0.000 0.000 0.189 238 N C 1.787 177.292 175.510 -0.008 0.000 1.036 238 N CA 1.448 54.493 53.050 -0.010 0.000 0.846 238 N CB -0.520 37.961 38.487 -0.011 0.000 1.015 238 N HN 0.142 nan 8.380 nan 0.000 0.423 239 A N 0.460 123.275 122.820 -0.009 0.000 1.986 239 A HA -0.136 4.184 4.320 0.000 0.000 0.220 239 A C 2.489 180.068 177.584 -0.008 0.000 1.171 239 A CA 1.898 53.930 52.037 -0.008 0.000 0.640 239 A CB -0.701 18.293 19.000 -0.010 0.000 0.811 239 A HN 0.277 nan 8.150 nan 0.000 0.451 240 S N -0.766 114.929 115.700 -0.008 0.000 2.387 240 S HA -0.097 4.373 4.470 0.000 0.000 0.226 240 S C 1.816 176.413 174.600 -0.006 0.000 1.026 240 S CA 1.085 59.280 58.200 -0.008 0.000 0.972 240 S CB -0.242 62.954 63.200 -0.008 0.000 0.814 240 S HN 0.691 nan 8.310 nan 0.000 0.477 241 E N 0.590 120.787 120.200 -0.005 0.000 2.153 241 E HA -0.150 4.200 4.350 0.000 0.000 0.194 241 E C 1.950 178.550 176.600 0.000 0.000 0.988 241 E CA 0.909 57.307 56.400 -0.002 0.000 0.811 241 E CB -0.164 29.534 29.700 -0.003 0.000 0.746 241 E HN 0.458 nan 8.360 nan 0.000 0.466 242 M N 0.398 119.998 119.600 -0.001 0.000 2.156 242 M HA -0.085 4.395 4.480 0.000 0.000 0.264 242 M C 2.089 178.391 176.300 0.003 0.000 1.067 242 M CA 1.209 56.510 55.300 0.002 0.000 1.131 242 M CB 0.128 32.728 32.600 -0.000 0.000 1.368 242 M HN 0.025 nan 8.290 nan 0.000 0.416 243 I N 0.174 120.742 120.570 -0.003 0.000 2.286 243 I HA -0.314 3.856 4.170 0.000 0.000 0.248 243 I C 1.586 177.701 176.117 -0.003 0.000 1.115 243 I CA 1.077 62.372 61.300 -0.008 0.000 1.392 243 I CB -0.790 37.200 38.000 -0.016 0.000 1.065 243 I HN 0.298 nan 8.210 nan 0.000 0.418 244 D N 0.983 121.382 120.400 -0.000 0.000 2.117 244 D HA -0.174 4.466 4.640 0.000 0.000 0.198 244 D C 2.082 178.391 176.300 0.014 0.000 0.982 244 D CA 1.167 55.170 54.000 0.004 0.000 0.828 244 D CB -0.160 40.641 40.800 0.002 0.000 0.967 244 D HN 0.268 nan 8.370 nan 0.000 0.464 245 K N 0.417 120.826 120.400 0.014 0.000 2.026 245 K HA -0.031 4.289 4.320 0.000 0.000 0.208 245 K C 2.305 178.924 176.600 0.033 0.000 1.048 245 K CA 0.562 56.861 56.287 0.020 0.000 0.929 245 K CB -0.133 32.375 32.500 0.014 0.000 0.713 245 K HN 0.017 nan 8.250 nan 0.000 0.439 246 L N 0.162 121.406 121.223 0.034 0.000 2.083 246 L HA -0.178 4.162 4.340 0.000 0.000 0.209 246 L C 2.234 179.160 176.870 0.092 0.000 1.083 246 L CA 1.328 56.201 54.840 0.055 0.000 0.752 246 L CB -0.369 41.716 42.059 0.043 0.000 0.899 246 L HN 0.259 nan 8.230 nan 0.000 0.433 247 T N -0.008 114.584 114.554 0.063 0.000 2.881 247 T HA -0.128 4.222 4.350 0.000 0.000 0.270 247 T C 1.904 176.687 174.700 0.139 0.000 1.068 247 T CA 0.982 63.133 62.100 0.084 0.000 1.131 247 T CB -0.110 68.770 68.868 0.019 0.000 0.871 247 T HN 0.208 nan 8.240 nan 0.000 0.479 248 L N 0.514 121.790 121.223 0.089 0.000 2.056 248 L HA -0.082 4.258 4.340 0.000 0.000 0.207 248 L C 2.880 179.797 176.870 0.078 0.000 1.078 248 L CA 1.195 56.079 54.840 0.074 0.000 0.749 248 L CB -1.042 41.042 42.059 0.043 0.000 0.901 248 L HN 0.244 nan 8.230 nan 0.000 0.433 249 T N -0.213 114.389 114.554 0.080 0.000 2.821 249 T HA -0.190 4.160 4.350 0.000 0.000 0.267 249 T C 1.578 176.313 174.700 0.058 0.000 1.046 249 T CA 1.190 63.324 62.100 0.055 0.000 1.139 249 T CB -0.318 68.581 68.868 0.053 0.000 0.871 249 T HN 0.203 nan 8.240 nan 0.000 0.454 250 F N 3.065 123.013 119.950 -0.002 0.000 2.069 250 F HA -0.154 4.373 4.527 0.000 0.000 0.298 250 F C 2.119 177.918 175.800 -0.002 0.000 1.113 250 F CA 1.319 59.318 58.000 -0.002 0.000 1.214 250 F CB -0.381 38.618 39.000 -0.002 0.000 0.978 250 F HN 0.052 nan 8.300 nan 0.000 0.474 251 N N 0.558 119.376 118.700 0.197 0.000 2.223 251 N HA -0.135 4.605 4.740 0.000 0.000 0.185 251 N C 1.900 177.388 175.510 -0.037 0.000 1.016 251 N CA 1.216 54.320 53.050 0.089 0.000 0.863 251 N CB -0.390 38.193 38.487 0.159 0.000 0.983 251 N HN 0.419 nan 8.380 nan 0.000 0.429 252 R N 0.083 120.563 120.500 -0.033 0.000 2.075 252 R HA 0.011 4.351 4.340 0.000 0.000 0.232 252 R C 2.071 178.314 176.300 -0.094 0.000 1.126 252 R CA 1.400 57.472 56.100 -0.046 0.000 0.963 252 R CB -0.396 29.888 30.300 -0.026 0.000 0.858 252 R HN 0.165 nan 8.270 nan 0.000 0.435 253 T N 0.754 115.217 114.554 -0.152 0.000 2.770 253 T HA -0.118 4.232 4.350 0.000 0.000 0.263 253 T C 1.762 176.318 174.700 -0.239 0.000 1.039 253 T CA 0.899 62.886 62.100 -0.189 0.000 1.142 253 T CB -0.155 68.579 68.868 -0.224 0.000 0.868 253 T HN 0.241 nan 8.240 nan 0.000 0.435 254 R N 1.165 121.435 120.500 -0.383 0.000 2.112 254 R HA -0.195 4.145 4.340 0.000 0.000 0.242 254 R C 2.305 178.508 176.300 -0.161 0.000 1.137 254 R CA 1.889 57.775 56.100 -0.357 0.000 0.944 254 R CB -0.312 29.716 30.300 -0.454 0.000 0.857 254 R HN 0.536 nan 8.270 nan 0.000 0.435 255 Q N -0.299 119.433 119.800 -0.113 0.000 1.993 255 Q HA -0.112 4.228 4.340 0.000 0.000 0.202 255 Q C 2.280 178.244 176.000 -0.060 0.000 0.984 255 Q CA 1.643 57.409 55.803 -0.061 0.000 0.837 255 Q CB -0.275 28.441 28.738 -0.038 0.000 0.902 255 Q HN 0.473 nan 8.270 nan 0.000 0.423 256 A N 0.722 123.502 122.820 -0.067 0.000 1.927 256 A HA -0.207 4.113 4.320 0.000 0.000 0.220 256 A C 2.394 179.944 177.584 -0.056 0.000 1.185 256 A CA 1.813 53.816 52.037 -0.056 0.000 0.639 256 A CB -0.980 17.985 19.000 -0.058 0.000 0.820 256 A HN 0.232 nan 8.150 nan 0.000 0.451 257 V N 0.442 120.311 119.914 -0.075 0.000 2.295 257 V HA -0.293 3.827 4.120 0.000 0.000 0.246 257 V C 2.442 178.508 176.094 -0.046 0.000 1.049 257 V CA 2.061 64.322 62.300 -0.065 0.000 1.024 257 V CB -0.713 31.061 31.823 -0.082 0.000 0.648 257 V HN 0.602 nan 8.190 nan 0.000 0.447 258 I N 0.087 120.629 120.570 -0.046 0.000 2.163 258 I HA -0.261 3.909 4.170 0.000 0.000 0.243 258 I C 2.540 178.642 176.117 -0.023 0.000 1.085 258 I CA 2.054 63.336 61.300 -0.030 0.000 1.347 258 I CB -1.075 36.910 38.000 -0.025 0.000 1.044 258 I HN 0.339 nan 8.210 nan 0.000 0.408 259 T N 0.705 115.244 114.554 -0.025 0.000 2.708 259 T HA -0.237 4.113 4.350 0.000 0.000 0.266 259 T C 1.941 176.630 174.700 -0.019 0.000 1.037 259 T CA 1.573 63.661 62.100 -0.020 0.000 1.146 259 T CB -0.276 68.580 68.868 -0.019 0.000 0.865 259 T HN 0.309 nan 8.240 nan 0.000 0.435 260 K N 0.969 121.356 120.400 -0.022 0.000 2.074 260 K HA -0.212 4.108 4.320 0.000 0.000 0.209 260 K C 2.357 178.947 176.600 -0.017 0.000 1.048 260 K CA 1.717 57.992 56.287 -0.020 0.000 0.926 260 K CB -0.098 32.388 32.500 -0.024 0.000 0.713 260 K HN 0.471 nan 8.250 nan 0.000 0.444 261 E N 0.252 120.442 120.200 -0.018 0.000 2.015 261 E HA -0.207 4.143 4.350 0.000 0.000 0.191 261 E C 2.074 178.668 176.600 -0.011 0.000 0.991 261 E CA 0.971 57.362 56.400 -0.014 0.000 0.802 261 E CB -0.106 29.585 29.700 -0.014 0.000 0.759 261 E HN 0.203 nan 8.360 nan 0.000 0.447 262 L N 1.358 122.575 121.223 -0.011 0.000 2.081 262 L HA -0.198 4.142 4.340 0.000 0.000 0.212 262 L C 2.148 179.013 176.870 -0.008 0.000 1.080 262 L CA 1.556 56.391 54.840 -0.009 0.000 0.754 262 L CB -0.414 41.639 42.059 -0.009 0.000 0.893 262 L HN 0.321 nan 8.230 nan 0.000 0.433 263 I N -1.265 119.300 120.570 -0.009 0.000 2.315 263 I HA -0.253 3.917 4.170 0.000 0.000 0.248 263 I C 2.289 178.401 176.117 -0.008 0.000 1.117 263 I CA 0.978 62.273 61.300 -0.008 0.000 1.404 263 I CB -0.331 37.664 38.000 -0.009 0.000 1.071 263 I HN 0.349 nan 8.210 nan 0.000 0.419 264 E N 1.146 121.341 120.200 -0.008 0.000 2.051 264 E HA -0.190 4.160 4.350 0.000 0.000 0.192 264 E C 2.305 178.901 176.600 -0.006 0.000 0.991 264 E CA 1.261 57.657 56.400 -0.007 0.000 0.799 264 E CB -0.033 29.662 29.700 -0.008 0.000 0.748 264 E HN 0.459 nan 8.360 nan 0.000 0.449 265 I N 1.104 121.671 120.570 -0.006 0.000 2.099 265 I HA -0.316 3.854 4.170 0.000 0.000 0.239 265 I C 2.496 178.610 176.117 -0.004 0.000 1.066 265 I CA 1.211 62.508 61.300 -0.005 0.000 1.324 265 I CB -0.361 37.636 38.000 -0.005 0.000 1.037 265 I HN 0.110 nan 8.210 nan 0.000 0.401 266 I N 0.383 120.950 120.570 -0.005 0.000 2.194 266 I HA -0.348 3.822 4.170 0.000 0.000 0.246 266 I C 2.679 178.794 176.117 -0.004 0.000 1.093 266 I CA 1.510 62.808 61.300 -0.004 0.000 1.355 266 I CB -0.342 37.656 38.000 -0.004 0.000 1.046 266 I HN 0.227 nan 8.210 nan 0.000 0.413 267 S N 0.566 116.263 115.700 -0.004 0.000 2.359 267 S HA -0.160 4.310 4.470 0.000 0.000 0.224 267 S C 2.067 176.665 174.600 -0.004 0.000 1.035 267 S CA 1.527 59.725 58.200 -0.004 0.000 1.018 267 S CB -0.759 62.438 63.200 -0.005 0.000 0.876 267 S HN 0.669 nan 8.310 nan 0.000 0.448 268 G N 0.904 109.702 108.800 -0.004 0.000 2.421 268 G HA2 0.068 4.028 3.960 0.000 0.000 0.217 268 G HA3 0.068 4.028 3.960 0.000 0.000 0.217 268 G C 1.512 176.411 174.900 -0.003 0.000 1.143 268 G CA 0.786 45.884 45.100 -0.003 0.000 0.784 268 G HN 0.565 nan 8.290 nan 0.000 0.541 269 A N 1.285 124.103 122.820 -0.003 0.000 1.898 269 A HA 0.333 4.653 4.320 0.000 0.000 0.216 269 A C 2.724 180.306 177.584 -0.002 0.000 1.181 269 A CA 2.008 54.044 52.037 -0.002 0.000 0.620 269 A CB -0.717 18.282 19.000 -0.002 0.000 0.819 269 A HN 0.749 nan 8.150 nan 0.000 0.442 270 A N -0.630 122.189 122.820 -0.002 0.000 2.172 270 A HA 0.323 4.643 4.320 0.000 0.000 0.216 270 A C 2.104 179.687 177.584 -0.002 0.000 1.154 270 A CA 1.487 53.523 52.037 -0.002 0.000 0.701 270 A CB -0.582 18.416 19.000 -0.003 0.000 0.789 270 A HN 0.976 nan 8.150 nan 0.000 0.465 271 A N -0.676 122.143 122.820 -0.002 0.000 2.178 271 A HA 0.438 4.758 4.320 0.000 0.000 0.211 271 A C 1.068 178.651 177.584 -0.002 0.000 1.157 271 A CA -0.205 51.831 52.037 -0.002 0.000 0.780 271 A CB -0.271 18.727 19.000 -0.002 0.000 0.828 271 A HN 0.445 nan 8.150 nan 0.000 0.476 272 L N 0.000 121.222 121.223 -0.002 0.000 2.949 272 L HA 0.000 4.340 4.340 0.000 0.000 0.249 272 L CA 0.000 54.839 54.840 -0.002 0.000 0.813 272 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 272 L HN 0.000 nan 8.230 nan 0.000 0.502