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 2jdi_1_G DATA FIRST_RESID 1 DATA SEQUENCE ATLKDITRRL KSIKNIQKIT KSMKMVAAAK YARAERELKP ARVYGVGXXX DATA SEQUENCE XXXXXXXXXX XXXXXXLIIG VSSDRGLCGA IHSSVAXXXX XXXXXXXXXX DATA SEQUENCE XXXXIIGVGD KIRSILXXXX XXXXXXTFKE VGRRPPTFGD ASVIALELXX DATA SEQUENCE XXXXXXXXSI IFNRFRSVIS YKTXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXEYSLA NIIYYSLKES TTSEQSARMT AMDNASKNAS EMIDKLTLTF DATA SEQUENCE NRTRQAVITK ELIEIISGAA ALD 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 0.000 177.583 177.584 -0.002 0.000 1.274 1 A CA 0.000 52.040 52.037 0.005 0.000 0.836 1 A CB 0.000 19.000 19.000 0.000 0.000 0.831 2 T N 1.492 116.051 114.554 0.008 0.000 2.889 2 T HA 0.472 4.822 4.350 0.000 0.000 0.291 2 T C 1.463 176.179 174.700 0.026 0.000 0.995 2 T CA -0.212 61.891 62.100 0.005 0.000 1.092 2 T CB 1.117 69.993 68.868 0.012 0.000 0.954 2 T HN 0.264 nan 8.240 nan 0.000 0.506 3 L N 1.792 123.016 121.223 0.003 0.000 2.127 3 L HA -0.151 4.189 4.340 0.000 0.000 0.211 3 L C 2.575 179.549 176.870 0.173 0.000 1.089 3 L CA 1.275 56.149 54.840 0.058 0.000 0.757 3 L CB -0.415 41.610 42.059 -0.057 0.000 0.899 3 L HN 0.578 nan 8.230 nan 0.000 0.434 4 K N 0.449 120.907 120.400 0.096 0.000 2.002 4 K HA -0.187 4.133 4.320 0.000 0.000 0.209 4 K C 1.696 178.342 176.600 0.076 0.000 1.048 4 K CA 1.725 58.062 56.287 0.083 0.000 0.930 4 K CB -0.117 32.413 32.500 0.049 0.000 0.714 4 K HN 0.177 nan 8.250 nan 0.000 0.438 5 D N 0.159 120.597 120.400 0.063 0.000 2.123 5 D HA -0.155 4.485 4.640 0.000 0.000 0.196 5 D C 1.899 178.240 176.300 0.068 0.000 0.992 5 D CA 1.391 55.423 54.000 0.053 0.000 0.833 5 D CB -0.138 40.685 40.800 0.040 0.000 0.954 5 D HN 0.312 nan 8.370 nan 0.000 0.455 6 I N 0.639 121.276 120.570 0.111 0.000 2.353 6 I HA -0.178 3.992 4.170 0.000 0.000 0.248 6 I C 2.230 178.411 176.117 0.107 0.000 1.119 6 I CA 0.922 62.306 61.300 0.140 0.000 1.417 6 I CB -0.315 37.833 38.000 0.247 0.000 1.078 6 I HN -0.074 nan 8.210 nan 0.000 0.421 7 T N 0.403 115.030 114.554 0.121 0.000 2.788 7 T HA -0.207 4.143 4.350 0.000 0.000 0.268 7 T C 1.997 176.691 174.700 -0.009 0.000 1.044 7 T CA 1.438 63.541 62.100 0.006 0.000 1.139 7 T CB -0.258 68.638 68.868 0.047 0.000 0.867 7 T HN 0.292 nan 8.240 nan 0.000 0.454 8 R N 0.952 121.464 120.500 0.020 0.000 2.066 8 R HA 0.033 4.373 4.340 0.000 0.000 0.232 8 R C 2.554 178.856 176.300 0.003 0.000 1.131 8 R CA 1.191 57.297 56.100 0.009 0.000 0.955 8 R CB -0.053 30.257 30.300 0.017 0.000 0.851 8 R HN 0.256 nan 8.270 nan 0.000 0.432 9 R N 0.126 120.633 120.500 0.012 0.000 2.096 9 R HA -0.106 4.234 4.340 0.000 0.000 0.235 9 R C 2.379 178.676 176.300 -0.006 0.000 1.127 9 R CA 1.547 57.652 56.100 0.009 0.000 0.968 9 R CB -0.410 29.902 30.300 0.020 0.000 0.861 9 R HN 0.277 nan 8.270 nan 0.000 0.440 10 L N 0.761 121.971 121.223 -0.021 0.000 2.056 10 L HA -0.193 4.147 4.340 0.000 0.000 0.207 10 L C 2.368 179.210 176.870 -0.048 0.000 1.078 10 L CA 1.501 56.312 54.840 -0.047 0.000 0.749 10 L CB -0.244 41.753 42.059 -0.103 0.000 0.901 10 L HN 0.111 nan 8.230 nan 0.000 0.433 11 K N -0.773 119.600 120.400 -0.045 0.000 2.032 11 K HA -0.211 4.109 4.320 0.000 0.000 0.209 11 K C 2.407 178.993 176.600 -0.022 0.000 1.048 11 K CA 1.764 58.030 56.287 -0.036 0.000 0.927 11 K CB -0.306 32.177 32.500 -0.029 0.000 0.712 11 K HN 0.160 nan 8.250 nan 0.000 0.441 12 S N 0.742 116.433 115.700 -0.015 0.000 2.353 12 S HA -0.148 4.322 4.470 0.000 0.000 0.222 12 S C 1.838 176.434 174.600 -0.008 0.000 1.035 12 S CA 1.285 59.480 58.200 -0.008 0.000 1.025 12 S CB -0.123 63.075 63.200 -0.003 0.000 0.902 12 S HN 0.157 nan 8.310 nan 0.000 0.440 13 I N 1.272 121.836 120.570 -0.009 0.000 2.928 13 I HA 0.124 4.294 4.170 0.000 0.000 0.266 13 I C 2.270 178.381 176.117 -0.010 0.000 1.234 13 I CA 0.839 62.135 61.300 -0.007 0.000 1.483 13 I CB -0.244 37.753 38.000 -0.004 0.000 1.097 13 I HN 0.218 nan 8.210 nan 0.000 0.455 14 K N 0.244 120.634 120.400 -0.017 0.000 2.062 14 K HA -0.062 4.258 4.320 0.000 0.000 0.205 14 K C 1.874 178.466 176.600 -0.013 0.000 1.051 14 K CA 0.856 57.132 56.287 -0.018 0.000 0.941 14 K CB -0.100 32.384 32.500 -0.028 0.000 0.719 14 K HN 0.269 nan 8.250 nan 0.000 0.440 15 N N 1.268 119.961 118.700 -0.012 0.000 2.043 15 N HA -0.169 4.571 4.740 0.000 0.000 0.193 15 N C 1.922 177.429 175.510 -0.005 0.000 1.037 15 N CA 1.332 54.377 53.050 -0.008 0.000 0.851 15 N CB -0.257 38.226 38.487 -0.007 0.000 1.027 15 N HN 0.126 nan 8.380 nan 0.000 0.422 16 I N 1.470 122.038 120.570 -0.003 0.000 2.208 16 I HA -0.274 3.896 4.170 0.000 0.000 0.245 16 I C 2.736 178.853 176.117 0.000 0.000 1.097 16 I CA 1.119 62.419 61.300 -0.000 0.000 1.363 16 I CB -0.230 37.770 38.000 0.001 0.000 1.051 16 I HN 0.204 nan 8.210 nan 0.000 0.413 17 Q N 1.260 121.058 119.800 -0.002 0.000 2.124 17 Q HA -0.238 4.102 4.340 0.000 0.000 0.202 17 Q C 2.119 178.119 176.000 -0.000 0.000 0.977 17 Q CA 1.707 57.510 55.803 -0.001 0.000 0.850 17 Q CB 0.057 28.793 28.738 -0.003 0.000 0.901 17 Q HN 0.470 nan 8.270 nan 0.000 0.429 18 K N -0.208 120.191 120.400 -0.002 0.000 2.103 18 K HA -0.020 4.300 4.320 0.000 0.000 0.204 18 K C 2.179 178.780 176.600 0.001 0.000 1.052 18 K CA 0.965 57.251 56.287 -0.001 0.000 0.945 18 K CB 0.039 32.537 32.500 -0.004 0.000 0.722 18 K HN 0.186 nan 8.250 nan 0.000 0.443 19 I N 0.779 121.350 120.570 0.001 0.000 2.233 19 I HA -0.255 3.915 4.170 0.000 0.000 0.243 19 I C 2.424 178.544 176.117 0.005 0.000 1.093 19 I CA 1.461 62.763 61.300 0.003 0.000 1.380 19 I CB -0.564 37.437 38.000 0.003 0.000 1.067 19 I HN 0.285 nan 8.210 nan 0.000 0.413 20 T N -0.952 113.605 114.554 0.005 0.000 2.833 20 T HA -0.229 4.121 4.350 0.000 0.000 0.269 20 T C 1.829 176.533 174.700 0.008 0.000 1.054 20 T CA 1.415 63.519 62.100 0.007 0.000 1.135 20 T CB -0.268 68.604 68.868 0.007 0.000 0.869 20 T HN 0.089 nan 8.240 nan 0.000 0.466 21 K N 1.499 121.903 120.400 0.007 0.000 2.057 21 K HA 0.053 4.373 4.320 0.000 0.000 0.206 21 K C 2.642 179.248 176.600 0.009 0.000 1.050 21 K CA 1.466 57.758 56.287 0.008 0.000 0.935 21 K CB -0.907 31.597 32.500 0.006 0.000 0.715 21 K HN 0.344 nan 8.250 nan 0.000 0.439 22 S N -0.444 115.261 115.700 0.008 0.000 2.402 22 S HA -0.077 4.393 4.470 0.000 0.000 0.229 22 S C 1.867 176.474 174.600 0.011 0.000 1.021 22 S CA 1.288 59.493 58.200 0.008 0.000 0.974 22 S CB -0.171 63.032 63.200 0.006 0.000 0.800 22 S HN 0.380 nan 8.310 nan 0.000 0.484 23 M N 0.628 120.234 119.600 0.011 0.000 2.288 23 M HA 0.027 4.507 4.480 0.000 0.000 0.266 23 M C 2.367 178.676 176.300 0.015 0.000 1.072 23 M CA 1.003 56.310 55.300 0.012 0.000 1.132 23 M CB -0.237 32.369 32.600 0.011 0.000 1.386 23 M HN 0.216 nan 8.290 nan 0.000 0.432 24 K N 0.916 121.325 120.400 0.015 0.000 2.148 24 K HA -0.088 4.232 4.320 0.000 0.000 0.204 24 K C 1.642 178.259 176.600 0.028 0.000 1.050 24 K CA 1.273 57.571 56.287 0.018 0.000 0.942 24 K CB 0.060 32.569 32.500 0.016 0.000 0.724 24 K HN 0.371 nan 8.250 nan 0.000 0.446 25 M N -0.146 119.469 119.600 0.025 0.000 2.394 25 M HA -0.070 4.410 4.480 0.000 0.000 0.266 25 M C 2.079 178.396 176.300 0.028 0.000 1.098 25 M CA 0.437 55.754 55.300 0.029 0.000 1.149 25 M CB 0.241 32.854 32.600 0.021 0.000 1.369 25 M HN -0.133 nan 8.290 nan 0.000 0.450 26 V N 0.611 120.538 119.914 0.022 0.000 2.358 26 V HA -0.205 3.915 4.120 0.000 0.000 0.246 26 V C 2.621 178.732 176.094 0.027 0.000 1.047 26 V CA 2.058 64.369 62.300 0.019 0.000 1.035 26 V CB -0.897 30.934 31.823 0.013 0.000 0.658 26 V HN 0.491 nan 8.190 nan 0.000 0.452 27 A N -0.160 122.680 122.820 0.033 0.000 1.972 27 A HA -0.110 4.210 4.320 0.000 0.000 0.219 27 A C 2.395 180.036 177.584 0.095 0.000 1.169 27 A CA 1.963 54.028 52.037 0.046 0.000 0.635 27 A CB -0.652 18.365 19.000 0.028 0.000 0.810 27 A HN 0.569 nan 8.150 nan 0.000 0.446 28 A N -0.065 122.813 122.820 0.098 0.000 1.902 28 A HA 0.162 4.482 4.320 0.000 0.000 0.217 28 A C 2.479 180.113 177.584 0.083 0.000 1.181 28 A CA 1.979 54.105 52.037 0.148 0.000 0.623 28 A CB -0.970 18.094 19.000 0.107 0.000 0.818 28 A HN 1.070 nan 8.150 nan 0.000 0.443 29 A N -0.558 122.285 122.820 0.038 0.000 2.019 29 A HA -0.119 4.201 4.320 0.000 0.000 0.219 29 A C 2.105 179.682 177.584 -0.011 0.000 1.164 29 A CA 1.752 53.791 52.037 0.002 0.000 0.644 29 A CB -0.304 18.697 19.000 0.002 0.000 0.805 29 A HN 0.556 nan 8.150 nan 0.000 0.449 30 K N -1.894 118.515 120.400 0.014 0.000 2.098 30 K HA -0.026 4.294 4.320 0.000 0.000 0.203 30 K C 1.958 178.560 176.600 0.004 0.000 1.051 30 K CA 1.263 57.552 56.287 0.004 0.000 0.957 30 K CB -0.285 32.223 32.500 0.013 0.000 0.738 30 K HN 0.604 nan 8.250 nan 0.000 0.447 31 Y N 1.443 121.695 120.300 -0.079 0.000 2.293 31 Y HA -0.059 4.491 4.550 0.000 0.000 0.291 31 Y C 1.944 177.772 175.900 -0.120 0.000 1.137 31 Y CA 0.845 58.872 58.100 -0.121 0.000 1.202 31 Y CB -0.358 38.045 38.460 -0.096 0.000 0.990 31 Y HN -0.011 nan 8.280 nan 0.000 0.537 32 A N 0.648 123.219 122.820 -0.416 0.000 1.933 32 A HA -0.157 4.163 4.320 0.000 0.000 0.218 32 A C 2.279 179.689 177.584 -0.289 0.000 1.175 32 A CA 1.713 53.487 52.037 -0.439 0.000 0.628 32 A CB -0.660 18.203 19.000 -0.229 0.000 0.814 32 A HN 0.469 nan 8.150 nan 0.000 0.444 33 R N -0.161 120.227 120.500 -0.187 0.000 2.090 33 R HA 0.078 4.418 4.340 0.000 0.000 0.228 33 R C 2.139 178.351 176.300 -0.148 0.000 1.110 33 R CA 1.625 57.646 56.100 -0.133 0.000 0.973 33 R CB -0.579 29.671 30.300 -0.083 0.000 0.869 33 R HN 0.377 nan 8.270 nan 0.000 0.440 34 A N 0.151 122.869 122.820 -0.170 0.000 1.929 34 A HA -0.121 4.199 4.320 0.000 0.000 0.216 34 A C 2.059 179.507 177.584 -0.227 0.000 1.176 34 A CA 1.464 53.399 52.037 -0.169 0.000 0.628 34 A CB -0.487 18.430 19.000 -0.139 0.000 0.816 34 A HN 0.524 nan 8.150 nan 0.000 0.444 35 E N -0.364 119.643 120.200 -0.321 0.000 2.107 35 E HA -0.144 4.206 4.350 0.000 0.000 0.191 35 E C 2.260 178.763 176.600 -0.161 0.000 0.982 35 E CA 0.665 56.883 56.400 -0.303 0.000 0.809 35 E CB -0.035 29.419 29.700 -0.410 0.000 0.756 35 E HN 0.574 nan 8.360 nan 0.000 0.459 36 R N 0.363 120.768 120.500 -0.158 0.000 2.075 36 R HA -0.094 4.246 4.340 0.000 0.000 0.232 36 R C 2.201 178.464 176.300 -0.061 0.000 1.126 36 R CA 1.505 57.550 56.100 -0.091 0.000 0.963 36 R CB -0.060 30.185 30.300 -0.092 0.000 0.858 36 R HN 0.196 nan 8.270 nan 0.000 0.435 37 E N 0.321 120.476 120.200 -0.075 0.000 2.274 37 E HA -0.148 4.202 4.350 0.000 0.000 0.194 37 E C 1.624 178.199 176.600 -0.041 0.000 0.996 37 E CA 0.398 56.770 56.400 -0.048 0.000 0.840 37 E CB 0.081 29.750 29.700 -0.051 0.000 0.772 37 E HN 0.092 nan 8.360 nan 0.000 0.491 38 L N 1.371 122.555 121.223 -0.066 0.000 2.217 38 L HA -0.099 4.241 4.340 0.000 0.000 0.211 38 L C 1.746 178.630 176.870 0.023 0.000 1.107 38 L CA 1.540 56.351 54.840 -0.049 0.000 0.783 38 L CB -0.097 41.917 42.059 -0.075 0.000 0.919 38 L HN -0.104 nan 8.230 nan 0.000 0.442 39 K N 0.253 120.669 120.400 0.027 0.000 1.977 39 K HA -0.153 4.167 4.320 0.000 0.000 0.218 39 K C -0.279 176.370 176.600 0.081 0.000 1.051 39 K CA 2.173 58.494 56.287 0.057 0.000 0.953 39 K CB -1.472 31.051 32.500 0.038 0.000 0.727 39 K HN 0.364 nan 8.250 nan 0.000 0.445 40 P HA -0.116 nan 4.420 nan 0.000 0.218 40 P C 0.944 178.340 177.300 0.160 0.000 1.149 40 P CA 1.507 64.664 63.100 0.094 0.000 0.817 40 P CB 0.011 31.744 31.700 0.054 0.000 0.785 41 A N -0.003 122.909 122.820 0.153 0.000 2.067 41 A HA -0.105 4.216 4.320 0.000 0.000 0.219 41 A C 2.388 180.180 177.584 0.346 0.000 1.158 41 A CA 0.890 53.071 52.037 0.240 0.000 0.661 41 A CB -0.921 18.114 19.000 0.058 0.000 0.801 41 A HN 0.071 nan 8.150 nan 0.000 0.452 42 R N -1.388 119.280 120.500 0.280 0.000 2.062 42 R HA -0.006 4.334 4.340 0.000 0.000 0.226 42 R C 1.989 178.439 176.300 0.250 0.000 1.125 42 R CA 1.249 57.567 56.100 0.364 0.000 0.966 42 R CB -0.443 30.013 30.300 0.259 0.000 0.861 42 R HN 0.339 nan 8.270 nan 0.000 0.433 43 V N 0.296 120.324 119.914 0.190 0.000 2.667 43 V HA -0.205 3.915 4.120 0.000 0.000 0.252 43 V C 1.600 177.775 176.094 0.134 0.000 1.065 43 V CA 1.369 63.746 62.300 0.129 0.000 1.083 43 V CB -0.298 31.589 31.823 0.107 0.000 0.692 43 V HN 0.331 nan 8.190 nan 0.000 0.468 44 Y N 1.149 121.501 120.300 0.087 0.000 2.263 44 Y HA 0.083 4.633 4.550 0.000 0.000 0.292 44 Y C 2.213 178.149 175.900 0.061 0.000 1.130 44 Y CA 1.734 59.883 58.100 0.082 0.000 1.179 44 Y CB -0.492 38.045 38.460 0.129 0.000 0.998 44 Y HN 0.241 nan 8.280 nan 0.000 0.532 45 G N -0.743 108.151 108.800 0.158 0.000 2.679 45 G HA2 -0.110 3.850 3.960 0.000 0.000 0.212 45 G HA3 -0.110 3.850 3.960 0.000 0.000 0.212 45 G C 1.534 176.225 174.900 -0.347 0.000 1.137 45 G CA 0.827 45.854 45.100 -0.122 0.000 0.787 45 G HN 0.350 nan 8.290 nan 0.000 0.534 46 V N 1.464 121.247 119.914 -0.219 0.000 2.255 46 V HA -0.039 4.081 4.120 0.000 0.000 0.247 46 V C 2.390 178.383 176.094 -0.167 0.000 1.051 46 V CA 1.540 63.733 62.300 -0.178 0.000 1.018 46 V CB -1.076 30.693 31.823 -0.089 0.000 0.641 46 V HN 0.408 nan 8.190 nan 0.000 0.445 68 I N 4.136 124.735 120.570 0.050 0.000 4.300 68 I HA 0.291 4.461 4.170 0.000 0.000 0.234 68 I C 0.883 177.045 176.117 0.074 0.000 1.037 68 I CA 0.402 61.737 61.300 0.059 0.000 1.620 68 I CB -0.108 37.925 38.000 0.054 0.000 1.514 68 I HN 0.553 nan 8.210 nan 0.000 0.462 69 I N 0.543 121.161 120.570 0.080 0.000 4.026 69 I HA 0.364 4.534 4.170 0.000 0.000 0.324 69 I C -0.095 176.072 176.117 0.084 0.000 1.474 69 I CA 0.240 61.584 61.300 0.074 0.000 1.107 69 I CB 0.037 38.079 38.000 0.071 0.000 1.345 69 I HN 0.536 nan 8.210 nan 0.000 0.531 70 G N 1.771 110.629 108.800 0.096 0.000 3.402 70 G HA2 -0.074 3.886 3.960 0.000 0.000 0.686 70 G HA3 -0.074 3.886 3.960 0.000 0.000 0.686 70 G C -0.940 174.026 174.900 0.110 0.000 0.983 70 G CA -0.351 44.810 45.100 0.101 0.000 0.821 70 G HN 0.092 nan 8.290 nan 0.000 0.500 71 V N 2.845 122.832 119.914 0.122 0.000 2.495 71 V HA 0.913 5.033 4.120 0.000 0.000 0.298 71 V C 0.705 176.863 176.094 0.107 0.000 1.031 71 V CA 0.552 62.918 62.300 0.110 0.000 0.871 71 V CB 1.390 33.274 31.823 0.101 0.000 0.988 71 V HN 1.891 nan 8.190 nan 0.000 0.432 72 S N 3.336 119.099 115.700 0.106 0.000 4.135 72 S HA 0.718 5.188 4.470 0.000 0.000 0.190 72 S C 0.100 174.767 174.600 0.112 0.000 1.236 72 S CA 0.391 58.655 58.200 0.107 0.000 1.194 72 S CB 1.331 64.669 63.200 0.230 0.000 1.975 72 S HN 1.582 nan 8.310 nan 0.000 0.727 73 S N -0.008 115.820 115.700 0.213 0.000 2.724 73 S HA 0.574 5.044 4.470 0.000 0.000 0.278 73 S C -1.026 173.654 174.600 0.134 0.000 1.190 73 S CA -0.107 58.189 58.200 0.159 0.000 0.860 73 S CB 0.565 63.843 63.200 0.129 0.000 1.206 73 S HN 0.352 nan 8.310 nan 0.000 0.507 74 D N 0.308 120.754 120.400 0.077 0.000 2.271 74 D HA 0.224 4.864 4.640 0.000 0.000 0.206 74 D C 0.683 176.986 176.300 0.004 0.000 0.967 74 D CA 0.607 54.618 54.000 0.019 0.000 0.867 74 D CB 0.035 40.847 40.800 0.021 0.000 0.960 74 D HN 0.403 nan 8.370 nan 0.000 0.509 75 R N 0.214 120.759 120.500 0.075 0.000 2.368 75 R HA 0.528 4.868 4.340 0.000 0.000 0.302 75 R C 0.594 177.007 176.300 0.189 0.000 1.002 75 R CA -0.401 55.747 56.100 0.080 0.000 0.929 75 R CB 1.146 31.484 30.300 0.064 0.000 1.073 75 R HN 0.048 nan 8.270 nan 0.000 0.464 76 G N 1.823 110.693 108.800 0.115 0.000 2.582 76 G HA2 0.258 4.218 3.960 0.000 0.000 0.232 76 G HA3 0.258 4.218 3.960 0.000 0.000 0.232 76 G C -0.100 174.870 174.900 0.116 0.000 1.458 76 G CA -0.708 44.490 45.100 0.164 0.000 1.062 76 G HN 0.724 nan 8.290 nan 0.000 0.566 77 L N -1.610 119.664 121.223 0.084 0.000 3.660 77 L HA -0.208 4.132 4.340 0.000 0.000 0.440 77 L C 0.557 177.447 176.870 0.033 0.000 1.262 77 L CA 0.173 55.042 54.840 0.049 0.000 0.837 77 L CB -2.174 39.905 42.059 0.033 0.000 1.689 77 L HN 0.680 nan 8.230 nan 0.000 0.890 78 C N -2.965 116.352 119.300 0.028 0.000 3.061 78 C HA 0.699 5.159 4.460 0.000 0.000 0.249 78 C C 1.682 176.659 174.990 -0.023 0.000 2.060 78 C CA -0.361 58.641 59.018 -0.028 0.000 1.649 78 C CB -0.389 27.291 27.740 -0.101 0.000 3.268 78 C HN 1.209 nan 8.230 nan 0.000 0.457 79 G N 2.169 110.985 108.800 0.026 0.000 2.602 79 G HA2 -0.041 3.919 3.960 0.000 0.000 0.310 79 G HA3 -0.041 3.919 3.960 0.000 0.000 0.310 79 G C 1.031 175.969 174.900 0.063 0.000 1.183 79 G CA 0.974 46.106 45.100 0.052 0.000 0.979 79 G HN 1.849 nan 8.290 nan 0.000 0.545 80 A N -0.563 122.318 122.820 0.102 0.000 2.387 80 A HA 0.604 4.924 4.320 0.000 0.000 0.234 80 A C 2.215 179.854 177.584 0.091 0.000 1.253 80 A CA 0.985 53.092 52.037 0.115 0.000 0.894 80 A CB -0.119 18.959 19.000 0.129 0.000 0.963 80 A HN 0.647 nan 8.150 nan 0.000 0.508 81 I N 0.747 121.273 120.570 -0.073 0.000 2.113 81 I HA -0.323 3.847 4.170 0.000 0.000 0.242 81 I C 2.268 178.247 176.117 -0.231 0.000 1.057 81 I CA 1.881 62.990 61.300 -0.319 0.000 1.314 81 I CB -1.249 36.407 38.000 -0.574 0.000 1.022 81 I HN 0.500 nan 8.210 nan 0.000 0.408 82 H N 0.265 119.337 119.070 0.003 0.000 2.333 82 H HA -0.025 4.531 4.556 0.000 0.000 0.302 82 H C 2.473 177.820 175.328 0.031 0.000 1.075 82 H CA 1.757 57.813 56.048 0.014 0.000 1.348 82 H CB -0.491 29.277 29.762 0.011 0.000 1.393 82 H HN 0.405 nan 8.280 nan 0.000 0.509 83 S N 0.773 116.565 115.700 0.154 0.000 2.399 83 S HA -0.111 4.359 4.470 0.000 0.000 0.231 83 S C 2.292 176.941 174.600 0.081 0.000 1.022 83 S CA 1.188 59.449 58.200 0.102 0.000 0.983 83 S CB -0.380 62.871 63.200 0.084 0.000 0.803 83 S HN 0.220 nan 8.310 nan 0.000 0.480 84 S N 1.836 117.590 115.700 0.091 0.000 2.383 84 S HA -0.056 4.414 4.470 0.000 0.000 0.227 84 S C 2.127 176.768 174.600 0.068 0.000 1.026 84 S CA 1.312 59.565 58.200 0.088 0.000 0.981 84 S CB -0.651 62.650 63.200 0.168 0.000 0.818 84 S HN 0.725 nan 8.310 nan 0.000 0.472 85 V N -0.365 119.591 119.914 0.071 0.000 2.535 85 V HA 0.361 4.481 4.120 0.000 0.000 0.246 85 V C 1.196 177.329 176.094 0.065 0.000 1.045 85 V CA 0.417 62.756 62.300 0.064 0.000 1.058 85 V CB -1.337 30.530 31.823 0.073 0.000 0.689 85 V HN 0.417 nan 8.190 nan 0.000 0.461 106 I N -0.294 120.273 120.570 -0.006 0.000 4.222 106 I HA 0.786 4.956 4.170 0.000 0.000 0.256 106 I C 0.985 177.095 176.117 -0.011 0.000 0.969 106 I CA -0.261 61.020 61.300 -0.031 0.000 2.156 106 I CB -0.196 37.800 38.000 -0.005 0.000 1.559 106 I HN 0.115 nan 8.210 nan 0.000 0.467 107 G N 2.254 111.087 108.800 0.056 0.000 3.295 107 G HA2 -0.025 3.935 3.960 0.000 0.000 0.686 107 G HA3 -0.025 3.935 3.960 0.000 0.000 0.686 107 G C -0.949 174.039 174.900 0.146 0.000 0.958 107 G CA -0.193 44.959 45.100 0.086 0.000 0.787 107 G HN 0.511 nan 8.290 nan 0.000 0.523 108 V N 3.729 123.762 119.914 0.198 0.000 2.407 108 V HA 0.905 5.025 4.120 0.000 0.000 0.278 108 V C 0.874 177.061 176.094 0.155 0.000 1.037 108 V CA 1.522 63.974 62.300 0.254 0.000 0.900 108 V CB 0.941 32.875 31.823 0.185 0.000 0.983 108 V HN 2.871 nan 8.190 nan 0.000 0.459 109 G N 4.635 113.527 108.800 0.153 0.000 3.367 109 G HA2 -0.154 3.806 3.960 0.000 0.000 0.686 109 G HA3 -0.154 3.806 3.960 0.000 0.000 0.686 109 G C -0.144 174.791 174.900 0.059 0.000 1.146 109 G CA 0.040 45.200 45.100 0.101 0.000 0.913 109 G HN 1.038 nan 8.290 nan 0.000 0.554 110 D N 0.593 121.012 120.400 0.030 0.000 2.311 110 D HA -0.050 4.590 4.640 0.000 0.000 0.212 110 D C 2.200 178.470 176.300 -0.050 0.000 0.972 110 D CA 1.470 55.466 54.000 -0.007 0.000 0.887 110 D CB 0.190 40.984 40.800 -0.011 0.000 0.915 110 D HN 0.405 nan 8.370 nan 0.000 0.497 111 K N -0.199 120.144 120.400 -0.094 0.000 2.116 111 K HA 0.049 4.369 4.320 0.000 0.000 0.203 111 K C 1.716 178.261 176.600 -0.091 0.000 1.052 111 K CA 0.428 56.595 56.287 -0.200 0.000 0.952 111 K CB -0.035 32.111 32.500 -0.591 0.000 0.729 111 K HN 0.126 nan 8.250 nan 0.000 0.446 112 I N 1.473 122.038 120.570 -0.009 0.000 2.335 112 I HA -0.264 3.907 4.170 0.000 0.000 0.251 112 I C 2.031 178.154 176.117 0.009 0.000 1.129 112 I CA 1.523 62.841 61.300 0.030 0.000 1.402 112 I CB -0.814 37.225 38.000 0.066 0.000 1.069 112 I HN 0.269 nan 8.210 nan 0.000 0.424 113 R N 0.889 121.384 120.500 -0.007 0.000 2.173 113 R HA 0.010 4.351 4.340 0.000 0.000 0.208 113 R C 2.192 178.478 176.300 -0.023 0.000 1.035 113 R CA 1.151 57.241 56.100 -0.016 0.000 1.004 113 R CB -0.728 29.556 30.300 -0.027 0.000 0.917 113 R HN 0.293 nan 8.270 nan 0.000 0.462 114 S N 0.465 116.144 115.700 -0.034 0.000 2.414 114 S HA -0.018 4.452 4.470 0.000 0.000 0.227 114 S C 1.838 176.421 174.600 -0.028 0.000 1.022 114 S CA 0.574 58.752 58.200 -0.035 0.000 0.958 114 S CB -0.184 62.986 63.200 -0.050 0.000 0.797 114 S HN 0.203 nan 8.310 nan 0.000 0.493 115 I N 0.951 121.506 120.570 -0.026 0.000 2.286 115 I HA 0.165 4.335 4.170 0.000 0.000 0.245 115 I C 0.874 176.991 176.117 -0.001 0.000 1.104 115 I CA 0.829 62.124 61.300 -0.009 0.000 1.397 115 I CB -0.303 37.699 38.000 0.003 0.000 1.072 115 I HN 0.221 nan 8.210 nan 0.000 0.417 128 F N 1.920 121.868 119.950 -0.004 0.000 2.540 128 F HA 0.714 5.241 4.527 0.000 0.000 0.317 128 F C 0.316 176.112 175.800 -0.006 0.000 1.104 128 F CA -0.994 57.003 58.000 -0.006 0.000 0.913 128 F CB 2.180 41.176 39.000 -0.007 0.000 1.170 128 F HN 0.285 nan 8.300 nan 0.000 0.450 129 K N 0.507 121.018 120.400 0.186 0.000 2.245 129 K HA 0.484 4.804 4.320 0.000 0.000 0.234 129 K C -0.297 176.358 176.600 0.093 0.000 1.021 129 K CA -0.422 55.925 56.287 0.099 0.000 0.898 129 K CB 1.154 33.687 32.500 0.056 0.000 1.163 129 K HN 0.606 nan 8.250 nan 0.000 0.459 130 E N -0.679 119.554 120.200 0.055 0.000 2.759 130 E HA -0.155 4.195 4.350 0.000 0.000 0.280 130 E C -1.270 175.348 176.600 0.029 0.000 1.009 130 E CA 0.759 57.181 56.400 0.037 0.000 0.849 130 E CB -1.214 28.507 29.700 0.035 0.000 1.415 130 E HN 0.317 nan 8.360 nan 0.000 0.412 131 V N -2.967 116.969 119.914 0.036 0.000 2.483 131 V HA 0.903 5.023 4.120 0.000 0.000 0.295 131 V C 1.309 177.416 176.094 0.022 0.000 1.035 131 V CA 0.629 62.942 62.300 0.022 0.000 0.896 131 V CB 1.522 33.360 31.823 0.025 0.000 0.986 131 V HN 0.634 nan 8.190 nan 0.000 0.447 132 G N 4.652 113.455 108.800 0.006 0.000 2.313 132 G HA2 -0.218 3.742 3.960 0.000 0.000 0.215 132 G HA3 -0.218 3.742 3.960 0.000 0.000 0.215 132 G C 1.062 175.962 174.900 -0.000 0.000 1.023 132 G CA 0.356 45.457 45.100 0.003 0.000 0.626 132 G HN 0.737 nan 8.290 nan 0.000 0.503 133 R N 0.553 121.057 120.500 0.005 0.000 2.075 133 R HA 0.064 4.404 4.340 0.000 0.000 0.230 133 R C 1.288 177.586 176.300 -0.003 0.000 1.140 133 R CA 1.112 57.214 56.100 0.003 0.000 0.928 133 R CB -0.424 29.879 30.300 0.006 0.000 0.834 133 R HN 0.372 nan 8.270 nan 0.000 0.429 134 R N 1.339 121.837 120.500 -0.004 0.000 2.459 134 R HA 0.287 4.627 4.340 0.000 0.000 0.281 134 R C -2.159 174.133 176.300 -0.012 0.000 1.050 134 R CA -2.139 53.956 56.100 -0.008 0.000 1.055 134 R CB -0.240 30.056 30.300 -0.006 0.000 1.045 134 R HN 0.048 nan 8.270 nan 0.000 0.495 135 P HA 0.072 nan 4.420 nan 0.000 0.267 135 P C -2.203 175.092 177.300 -0.008 0.000 1.205 135 P CA -0.857 62.231 63.100 -0.021 0.000 0.765 135 P CB -0.087 31.599 31.700 -0.024 0.000 0.828 136 P HA 0.049 nan 4.420 nan 0.000 0.266 136 P C -0.500 176.851 177.300 0.085 0.000 1.195 136 P CA 0.376 63.480 63.100 0.007 0.000 0.768 136 P CB 0.494 32.175 31.700 -0.032 0.000 0.838 137 T N 1.718 116.335 114.554 0.106 0.000 2.940 137 T HA 0.232 4.582 4.350 0.000 0.000 0.288 137 T C 0.673 175.485 174.700 0.187 0.000 1.045 137 T CA -0.239 61.955 62.100 0.157 0.000 1.018 137 T CB 0.780 69.679 68.868 0.052 0.000 1.151 137 T HN 0.241 nan 8.240 nan 0.000 0.529 138 F N 1.408 121.242 119.950 -0.193 0.000 2.293 138 F HA 0.098 4.625 4.527 0.000 0.000 0.300 138 F C 2.220 177.922 175.800 -0.164 0.000 1.086 138 F CA 1.669 59.435 58.000 -0.391 0.000 1.375 138 F CB -0.608 37.980 39.000 -0.687 0.000 1.045 138 F HN 0.695 nan 8.300 nan 0.000 0.516 139 G N -0.324 108.445 108.800 -0.052 0.000 2.432 139 G HA2 -0.253 3.707 3.960 0.000 0.000 0.219 139 G HA3 -0.253 3.707 3.960 0.000 0.000 0.219 139 G C 1.422 176.229 174.900 -0.155 0.000 1.135 139 G CA 1.028 46.073 45.100 -0.091 0.000 0.767 139 G HN 0.302 nan 8.290 nan 0.000 0.550 140 D N 0.929 121.248 120.400 -0.135 0.000 2.117 140 D HA -0.006 4.634 4.640 0.000 0.000 0.198 140 D C 2.830 178.968 176.300 -0.269 0.000 0.982 140 D CA 1.117 55.013 54.000 -0.174 0.000 0.828 140 D CB -0.277 40.458 40.800 -0.109 0.000 0.967 140 D HN 0.305 nan 8.370 nan 0.000 0.464 141 A N 0.696 123.347 122.820 -0.282 0.000 1.930 141 A HA -0.122 4.198 4.320 0.000 0.000 0.217 141 A C 2.450 179.773 177.584 -0.434 0.000 1.175 141 A CA 1.562 53.388 52.037 -0.352 0.000 0.627 141 A CB -0.419 18.361 19.000 -0.366 0.000 0.815 141 A HN 0.127 nan 8.150 nan 0.000 0.443 142 S N -0.272 115.116 115.700 -0.520 0.000 2.356 142 S HA -0.145 4.325 4.470 0.000 0.000 0.223 142 S C 1.904 176.372 174.600 -0.219 0.000 1.032 142 S CA 1.446 59.426 58.200 -0.367 0.000 1.005 142 S CB -0.574 62.452 63.200 -0.290 0.000 0.867 142 S HN 0.341 nan 8.310 nan 0.000 0.449 143 V N 2.270 122.052 119.914 -0.221 0.000 2.287 143 V HA -0.218 3.902 4.120 0.000 0.000 0.248 143 V C 2.087 178.052 176.094 -0.215 0.000 1.053 143 V CA 1.762 63.954 62.300 -0.181 0.000 1.027 143 V CB -0.740 30.965 31.823 -0.198 0.000 0.646 143 V HN 0.439 nan 8.190 nan 0.000 0.447 144 I N 0.371 120.690 120.570 -0.419 0.000 2.127 144 I HA -0.266 3.904 4.170 0.000 0.000 0.241 144 I C 2.672 178.756 176.117 -0.055 0.000 1.075 144 I CA 1.699 62.769 61.300 -0.384 0.000 1.334 144 I CB -0.684 37.044 38.000 -0.453 0.000 1.040 144 I HN 0.287 nan 8.210 nan 0.000 0.405 145 A N 0.807 123.563 122.820 -0.107 0.000 1.902 145 A HA -0.150 4.170 4.320 0.000 0.000 0.217 145 A C 2.309 179.890 177.584 -0.005 0.000 1.181 145 A CA 1.417 53.424 52.037 -0.051 0.000 0.623 145 A CB -0.928 18.013 19.000 -0.098 0.000 0.818 145 A HN 0.397 nan 8.150 nan 0.000 0.443 146 L N -0.987 120.228 121.223 -0.014 0.000 2.191 146 L HA -0.182 4.158 4.340 0.000 0.000 0.212 146 L C 2.562 179.461 176.870 0.048 0.000 1.103 146 L CA 1.550 56.400 54.840 0.015 0.000 0.769 146 L CB -0.314 41.748 42.059 0.006 0.000 0.908 146 L HN 0.414 nan 8.230 nan 0.000 0.438 147 E N -0.032 120.222 120.200 0.090 0.000 2.152 147 E HA -0.089 4.261 4.350 0.000 0.000 0.192 147 E C 0.867 177.519 176.600 0.088 0.000 0.983 147 E CA 0.299 56.773 56.400 0.124 0.000 0.818 147 E CB 0.068 29.926 29.700 0.262 0.000 0.758 147 E HN 0.136 nan 8.360 nan 0.000 0.467 160 I N 2.193 122.859 120.570 0.161 0.000 2.460 160 I HA 0.643 4.813 4.170 0.000 0.000 0.298 160 I C -1.180 175.124 176.117 0.312 0.000 0.989 160 I CA -1.532 59.881 61.300 0.189 0.000 1.173 160 I CB 1.077 39.161 38.000 0.141 0.000 1.338 160 I HN 0.762 nan 8.210 nan 0.000 0.456 161 I N 8.413 129.137 120.570 0.258 0.000 2.330 161 I HA 0.392 4.562 4.170 0.000 0.000 0.289 161 I C -0.701 175.599 176.117 0.305 0.000 1.001 161 I CA -0.381 61.054 61.300 0.226 0.000 1.193 161 I CB 0.655 38.722 38.000 0.112 0.000 1.345 161 I HN 0.482 nan 8.210 nan 0.000 0.461 162 F N 4.094 124.071 119.950 0.044 0.000 2.754 162 F HA 0.586 5.113 4.527 -0.000 0.000 0.320 162 F C -1.246 174.575 175.800 0.035 0.000 1.156 162 F CA -1.249 56.764 58.000 0.022 0.000 0.950 162 F CB 1.218 40.217 39.000 -0.001 0.000 1.388 162 F HN 0.126 nan 8.300 nan 0.000 0.485 163 N N 1.696 120.415 118.700 0.032 0.000 2.425 163 N HA 0.293 5.033 4.740 0.000 0.000 0.268 163 N C -1.379 174.163 175.510 0.053 0.000 0.991 163 N CA -0.547 52.487 53.050 -0.026 0.000 0.931 163 N CB 2.101 40.548 38.487 -0.067 0.000 1.130 163 N HN 0.599 nan 8.380 nan 0.000 0.493 164 R N 2.424 122.904 120.500 -0.033 0.000 2.221 164 R HA 0.207 4.547 4.340 0.000 0.000 0.327 164 R C -0.532 175.876 176.300 0.180 0.000 1.033 164 R CA -0.578 55.587 56.100 0.108 0.000 0.887 164 R CB 0.382 30.698 30.300 0.026 0.000 1.057 164 R HN 0.380 nan 8.270 nan 0.000 0.455 165 F N 4.836 124.832 119.950 0.076 0.000 2.529 165 F HA 0.094 4.621 4.527 0.000 0.000 0.365 165 F C 0.602 176.447 175.800 0.075 0.000 1.102 165 F CA 0.401 58.447 58.000 0.075 0.000 1.271 165 F CB 0.677 39.712 39.000 0.058 0.000 1.120 165 F HN 0.571 nan 8.300 nan 0.000 0.579 166 R N 2.596 122.633 120.500 -0.772 0.000 2.306 166 R HA 0.261 4.601 4.340 0.000 0.000 0.183 166 R C -0.119 175.665 176.300 -0.860 0.000 0.937 166 R CA 0.769 56.522 56.100 -0.579 0.000 1.118 166 R CB -0.213 29.910 30.300 -0.295 0.000 1.224 166 R HN 0.661 nan 8.270 nan 0.000 0.597 167 S N -0.659 114.426 115.700 -1.025 0.000 2.672 167 S HA 0.150 4.621 4.470 0.000 0.000 0.271 167 S C 1.107 175.490 174.600 -0.361 0.000 1.171 167 S CA -0.277 57.557 58.200 -0.609 0.000 0.817 167 S CB 0.995 64.055 63.200 -0.233 0.000 1.150 167 S HN -0.077 nan 8.310 nan 0.000 0.478 168 V N -0.555 119.336 119.914 -0.039 0.000 2.439 168 V HA -0.156 3.964 4.120 0.000 0.000 0.253 168 V C 1.826 177.882 176.094 -0.063 0.000 1.074 168 V CA 2.164 64.429 62.300 -0.059 0.000 1.076 168 V CB -1.426 30.374 31.823 -0.038 0.000 0.664 168 V HN 0.728 nan 8.190 nan 0.000 0.461 169 I N -0.375 120.157 120.570 -0.065 0.000 2.685 169 I HA 0.127 4.297 4.170 0.000 0.000 0.251 169 I C 1.563 177.658 176.117 -0.036 0.000 1.102 169 I CA 1.059 62.334 61.300 -0.041 0.000 1.442 169 I CB -0.024 37.946 38.000 -0.050 0.000 1.194 169 I HN 0.214 nan 8.210 nan 0.000 0.448 170 S N 0.459 116.093 115.700 -0.111 0.000 2.545 170 S HA 0.426 4.896 4.470 0.000 0.000 0.275 170 S C -0.963 173.591 174.600 -0.077 0.000 1.299 170 S CA -0.292 57.823 58.200 -0.143 0.000 1.048 170 S CB 0.082 63.179 63.200 -0.172 0.000 0.938 170 S HN 0.213 nan 8.310 nan 0.000 0.496 171 Y N 1.547 121.774 120.300 -0.121 0.000 2.552 171 Y HA 0.696 5.246 4.550 0.000 0.000 0.337 171 Y C -1.111 174.735 175.900 -0.090 0.000 1.094 171 Y CA -1.158 56.886 58.100 -0.093 0.000 1.028 171 Y CB 1.044 39.483 38.460 -0.034 0.000 1.321 171 Y HN 0.558 nan 8.280 nan 0.000 0.456 172 K N 2.134 122.562 120.400 0.047 0.000 2.378 172 K HA 0.628 4.948 4.320 0.000 0.000 0.252 172 K C -0.913 175.666 176.600 -0.036 0.000 0.931 172 K CA -0.606 55.644 56.287 -0.063 0.000 0.794 172 K CB 2.230 34.674 32.500 -0.094 0.000 1.181 172 K HN 0.989 nan 8.250 nan 0.000 0.425 207 Y N 2.628 122.965 120.300 0.063 0.000 2.243 207 Y HA -0.013 4.537 4.550 0.000 0.000 0.293 207 Y C 2.268 178.246 175.900 0.129 0.000 1.124 207 Y CA 2.021 60.185 58.100 0.107 0.000 1.159 207 Y CB 0.039 38.554 38.460 0.091 0.000 1.008 207 Y HN 0.151 nan 8.280 nan 0.000 0.527 208 S N -0.263 115.483 115.700 0.077 0.000 2.500 208 S HA -0.159 4.311 4.470 0.000 0.000 0.239 208 S C 1.855 176.442 174.600 -0.021 0.000 0.989 208 S CA 1.150 59.339 58.200 -0.018 0.000 0.951 208 S CB -0.788 62.428 63.200 0.026 0.000 0.759 208 S HN 0.416 nan 8.310 nan 0.000 0.523 209 L N 1.702 122.925 121.223 0.000 0.000 2.109 209 L HA 0.334 4.674 4.340 0.000 0.000 0.207 209 L C 2.553 179.406 176.870 -0.027 0.000 1.086 209 L CA 1.459 56.299 54.840 0.000 0.000 0.760 209 L CB -1.167 40.902 42.059 0.017 0.000 0.910 209 L HN 0.348 nan 8.230 nan 0.000 0.437 210 A N -0.882 121.897 122.820 -0.070 0.000 2.016 210 A HA -0.141 4.179 4.320 0.000 0.000 0.217 210 A C 2.023 179.594 177.584 -0.021 0.000 1.162 210 A CA 1.470 53.413 52.037 -0.157 0.000 0.662 210 A CB -0.813 18.021 19.000 -0.278 0.000 0.812 210 A HN 0.633 nan 8.150 nan 0.000 0.450 211 N N -0.561 118.179 118.700 0.068 0.000 2.188 211 N HA -0.099 4.641 4.740 0.000 0.000 0.184 211 N C 1.350 176.998 175.510 0.229 0.000 1.018 211 N CA 1.237 54.437 53.050 0.249 0.000 0.858 211 N CB -0.169 38.319 38.487 0.002 0.000 0.989 211 N HN 0.383 nan 8.380 nan 0.000 0.426 212 I N 0.667 121.291 120.570 0.089 0.000 2.500 212 I HA -0.088 4.082 4.170 0.000 0.000 0.252 212 I C 1.713 177.851 176.117 0.035 0.000 1.142 212 I CA 0.702 62.038 61.300 0.060 0.000 1.451 212 I CB 0.004 38.018 38.000 0.024 0.000 1.093 212 I HN 0.138 nan 8.210 nan 0.000 0.430 213 I N -1.056 119.526 120.570 0.021 0.000 2.252 213 I HA -0.326 3.844 4.170 0.000 0.000 0.245 213 I C 2.417 178.527 176.117 -0.011 0.000 1.102 213 I CA 1.344 62.630 61.300 -0.025 0.000 1.385 213 I CB -0.534 37.427 38.000 -0.064 0.000 1.064 213 I HN 0.218 nan 8.210 nan 0.000 0.414 214 Y N 0.659 120.928 120.300 -0.051 0.000 2.181 214 Y HA -0.343 4.207 4.550 0.000 0.000 0.288 214 Y C 2.537 178.444 175.900 0.012 0.000 1.146 214 Y CA 1.495 59.600 58.100 0.009 0.000 1.164 214 Y CB -0.685 37.911 38.460 0.226 0.000 0.982 214 Y HN 0.180 nan 8.280 nan 0.000 0.515 215 Y N 0.844 121.031 120.300 -0.188 0.000 2.181 215 Y HA -0.204 4.346 4.550 0.000 0.000 0.288 215 Y C 2.806 178.363 175.900 -0.572 0.000 1.146 215 Y CA 1.969 59.859 58.100 -0.349 0.000 1.164 215 Y CB -0.723 37.628 38.460 -0.181 0.000 0.982 215 Y HN 0.275 nan 8.280 nan 0.000 0.515 216 S N -1.103 114.219 115.700 -0.629 0.000 2.481 216 S HA -0.105 4.365 4.470 0.000 0.000 0.231 216 S C 1.702 176.018 174.600 -0.474 0.000 0.996 216 S CA 1.020 58.625 58.200 -0.992 0.000 0.942 216 S CB -0.533 62.285 63.200 -0.636 0.000 0.768 216 S HN 0.327 nan 8.310 nan 0.000 0.520 217 L N 1.308 122.311 121.223 -0.366 0.000 2.127 217 L HA 0.298 4.638 4.340 0.000 0.000 0.203 217 L C 2.583 179.277 176.870 -0.293 0.000 1.080 217 L CA 1.410 56.101 54.840 -0.248 0.000 0.768 217 L CB -0.579 41.374 42.059 -0.176 0.000 0.924 217 L HN 0.163 nan 8.230 nan 0.000 0.444 218 K N -0.293 119.826 120.400 -0.469 0.000 2.217 218 K HA -0.073 4.247 4.320 0.000 0.000 0.202 218 K C 1.803 178.210 176.600 -0.322 0.000 1.051 218 K CA 0.785 56.816 56.287 -0.427 0.000 0.952 218 K CB 0.177 32.321 32.500 -0.593 0.000 0.736 218 K HN 0.365 nan 8.250 nan 0.000 0.453 219 E N 0.048 120.031 120.200 -0.362 0.000 2.122 219 E HA -0.060 4.290 4.350 0.000 0.000 0.190 219 E C 1.967 178.574 176.600 0.011 0.000 0.977 219 E CA 0.392 56.710 56.400 -0.137 0.000 0.820 219 E CB -0.076 29.592 29.700 -0.053 0.000 0.770 219 E HN 0.079 nan 8.360 nan 0.000 0.462 220 S N 0.925 116.625 115.700 0.001 0.000 2.370 220 S HA -0.158 4.312 4.470 0.000 0.000 0.226 220 S C 2.223 176.785 174.600 -0.065 0.000 1.033 220 S CA 2.287 60.498 58.200 0.018 0.000 1.011 220 S CB -0.272 62.938 63.200 0.017 0.000 0.852 220 S HN 0.463 nan 8.310 nan 0.000 0.457 221 T N -1.754 112.747 114.554 -0.088 0.000 2.896 221 T HA -0.006 4.344 4.350 0.000 0.000 0.263 221 T C 1.888 176.526 174.700 -0.103 0.000 1.050 221 T CA 1.525 63.569 62.100 -0.092 0.000 1.140 221 T CB -1.203 67.613 68.868 -0.087 0.000 0.877 221 T HN 0.377 nan 8.240 nan 0.000 0.457 222 T N 2.369 116.847 114.554 -0.126 0.000 2.788 222 T HA -0.073 4.278 4.350 0.000 0.000 0.268 222 T C 2.344 176.977 174.700 -0.111 0.000 1.044 222 T CA 1.538 63.514 62.100 -0.206 0.000 1.139 222 T CB -0.554 68.095 68.868 -0.365 0.000 0.867 222 T HN 0.448 nan 8.240 nan 0.000 0.454 223 S N 0.847 116.551 115.700 0.007 0.000 2.387 223 S HA -0.069 4.401 4.470 0.000 0.000 0.226 223 S C 2.053 176.530 174.600 -0.206 0.000 1.026 223 S CA 0.776 58.980 58.200 0.006 0.000 0.972 223 S CB -0.195 62.950 63.200 -0.093 0.000 0.814 223 S HN 0.593 nan 8.310 nan 0.000 0.477 224 E N 0.855 120.932 120.200 -0.206 0.000 2.072 224 E HA -0.157 4.193 4.350 0.000 0.000 0.191 224 E C 1.918 178.435 176.600 -0.137 0.000 0.985 224 E CA 0.800 57.068 56.400 -0.220 0.000 0.801 224 E CB 0.012 29.607 29.700 -0.176 0.000 0.750 224 E HN 0.321 nan 8.360 nan 0.000 0.452 225 Q N 0.168 119.913 119.800 -0.092 0.000 2.119 225 Q HA -0.045 4.295 4.340 0.000 0.000 0.201 225 Q C 2.293 178.244 176.000 -0.081 0.000 0.972 225 Q CA 1.140 56.914 55.803 -0.048 0.000 0.847 225 Q CB -0.080 28.663 28.738 0.009 0.000 0.903 225 Q HN 0.166 nan 8.270 nan 0.000 0.433 226 S N 0.865 116.478 115.700 -0.145 0.000 2.406 226 S HA -0.002 4.468 4.470 0.000 0.000 0.228 226 S C 1.944 176.487 174.600 -0.095 0.000 1.020 226 S CA 0.794 58.858 58.200 -0.227 0.000 0.965 226 S CB -0.034 63.053 63.200 -0.189 0.000 0.798 226 S HN 0.468 nan 8.310 nan 0.000 0.488 227 A N 1.701 124.482 122.820 -0.065 0.000 1.968 227 A HA -0.010 4.310 4.320 0.000 0.000 0.217 227 A C 2.023 179.588 177.584 -0.032 0.000 1.169 227 A CA 1.331 53.353 52.037 -0.025 0.000 0.638 227 A CB -0.396 18.544 19.000 -0.100 0.000 0.812 227 A HN 0.423 nan 8.150 nan 0.000 0.446 228 R N -0.631 119.838 120.500 -0.053 0.000 2.090 228 R HA -0.038 4.302 4.340 0.000 0.000 0.228 228 R C 2.194 178.484 176.300 -0.017 0.000 1.110 228 R CA 1.506 57.589 56.100 -0.027 0.000 0.973 228 R CB -0.367 29.918 30.300 -0.024 0.000 0.869 228 R HN 0.565 nan 8.270 nan 0.000 0.440 229 M N 0.228 119.810 119.600 -0.031 0.000 2.073 229 M HA -0.191 4.289 4.480 0.000 0.000 0.258 229 M C 1.422 177.712 176.300 -0.017 0.000 1.070 229 M CA 2.435 57.721 55.300 -0.025 0.000 1.103 229 M CB -0.340 32.224 32.600 -0.060 0.000 1.321 229 M HN 0.205 nan 8.290 nan 0.000 0.405 230 T N 1.219 115.760 114.554 -0.022 0.000 2.684 230 T HA -0.087 4.263 4.350 0.000 0.000 0.267 230 T C 1.861 176.563 174.700 0.003 0.000 1.036 230 T CA 1.774 63.870 62.100 -0.007 0.000 1.148 230 T CB -0.597 68.272 68.868 0.002 0.000 0.863 230 T HN 0.629 nan 8.240 nan 0.000 0.436 231 A N 1.519 124.343 122.820 0.006 0.000 1.898 231 A HA -0.038 4.282 4.320 0.000 0.000 0.216 231 A C 2.227 179.817 177.584 0.009 0.000 1.181 231 A CA 1.366 53.410 52.037 0.011 0.000 0.620 231 A CB -0.487 18.522 19.000 0.015 0.000 0.819 231 A HN 0.295 nan 8.150 nan 0.000 0.442 232 M N -0.368 119.237 119.600 0.007 0.000 2.349 232 M HA -0.022 4.458 4.480 0.000 0.000 0.266 232 M C 1.591 177.895 176.300 0.008 0.000 1.076 232 M CA 1.369 56.674 55.300 0.008 0.000 1.126 232 M CB -1.368 31.237 32.600 0.009 0.000 1.392 232 M HN 0.570 nan 8.290 nan 0.000 0.440 233 D N 0.798 121.202 120.400 0.007 0.000 2.084 233 D HA -0.161 4.479 4.640 0.000 0.000 0.194 233 D C 1.529 177.833 176.300 0.006 0.000 0.990 233 D CA 1.487 55.491 54.000 0.007 0.000 0.826 233 D CB 0.010 40.814 40.800 0.006 0.000 0.971 233 D HN 0.183 nan 8.370 nan 0.000 0.453 234 N N 0.151 118.855 118.700 0.006 0.000 2.166 234 N HA -0.086 4.654 4.740 0.000 0.000 0.186 234 N C 1.607 177.121 175.510 0.006 0.000 1.019 234 N CA 1.379 54.432 53.050 0.006 0.000 0.856 234 N CB -0.632 37.858 38.487 0.006 0.000 0.993 234 N HN 0.318 nan 8.380 nan 0.000 0.426 235 A N -0.070 122.754 122.820 0.008 0.000 1.902 235 A HA -0.103 4.217 4.320 0.000 0.000 0.217 235 A C 2.440 180.028 177.584 0.006 0.000 1.181 235 A CA 1.816 53.858 52.037 0.008 0.000 0.623 235 A CB -0.959 18.046 19.000 0.009 0.000 0.818 235 A HN 0.294 nan 8.150 nan 0.000 0.443 236 S N -0.691 115.012 115.700 0.006 0.000 2.382 236 S HA -0.159 4.311 4.470 0.000 0.000 0.228 236 S C 2.042 176.645 174.600 0.005 0.000 1.027 236 S CA 1.751 59.954 58.200 0.005 0.000 0.991 236 S CB -0.278 62.926 63.200 0.006 0.000 0.823 236 S HN 0.599 nan 8.310 nan 0.000 0.469 237 K N 0.763 121.166 120.400 0.005 0.000 2.026 237 K HA -0.041 4.279 4.320 0.000 0.000 0.208 237 K C 1.927 178.530 176.600 0.004 0.000 1.048 237 K CA 1.550 57.840 56.287 0.005 0.000 0.929 237 K CB -0.246 32.257 32.500 0.005 0.000 0.713 237 K HN 0.286 nan 8.250 nan 0.000 0.439 238 N N 0.978 119.680 118.700 0.005 0.000 2.120 238 N HA -0.138 4.602 4.740 0.000 0.000 0.188 238 N C 1.676 177.188 175.510 0.005 0.000 1.024 238 N CA 1.380 54.433 53.050 0.005 0.000 0.852 238 N CB -0.449 38.042 38.487 0.006 0.000 1.003 238 N HN 0.182 nan 8.380 nan 0.000 0.424 239 A N 0.166 122.988 122.820 0.004 0.000 1.908 239 A HA -0.149 4.171 4.320 0.000 0.000 0.218 239 A C 2.490 180.074 177.584 0.002 0.000 1.181 239 A CA 1.998 54.037 52.037 0.003 0.000 0.627 239 A CB -1.033 17.968 19.000 0.002 0.000 0.818 239 A HN 0.299 nan 8.150 nan 0.000 0.445 240 S N -0.679 115.022 115.700 0.002 0.000 2.356 240 S HA -0.184 4.286 4.470 0.000 0.000 0.223 240 S C 1.922 176.523 174.600 0.003 0.000 1.032 240 S CA 1.665 59.866 58.200 0.001 0.000 1.005 240 S CB -0.347 62.854 63.200 0.002 0.000 0.867 240 S HN 0.677 nan 8.310 nan 0.000 0.449 241 E N 0.202 120.404 120.200 0.004 0.000 2.150 241 E HA -0.121 4.229 4.350 0.000 0.000 0.193 241 E C 2.036 178.640 176.600 0.007 0.000 0.985 241 E CA 0.968 57.371 56.400 0.006 0.000 0.814 241 E CB -0.163 29.540 29.700 0.006 0.000 0.752 241 E HN 0.551 nan 8.360 nan 0.000 0.466 242 M N 0.569 120.173 119.600 0.007 0.000 2.236 242 M HA -0.080 4.400 4.480 0.000 0.000 0.266 242 M C 2.029 178.335 176.300 0.009 0.000 1.070 242 M CA 1.131 56.437 55.300 0.009 0.000 1.137 242 M CB 0.114 32.719 32.600 0.008 0.000 1.378 242 M HN 0.057 nan 8.290 nan 0.000 0.426 243 I N 0.805 121.377 120.570 0.003 0.000 2.208 243 I HA -0.355 3.815 4.170 0.000 0.000 0.245 243 I C 1.778 177.897 176.117 0.004 0.000 1.097 243 I CA 1.375 62.674 61.300 -0.002 0.000 1.363 243 I CB -0.646 37.348 38.000 -0.009 0.000 1.051 243 I HN 0.305 nan 8.210 nan 0.000 0.413 244 D N 0.777 121.181 120.400 0.007 0.000 2.084 244 D HA -0.213 4.427 4.640 0.000 0.000 0.194 244 D C 2.081 178.394 176.300 0.022 0.000 0.990 244 D CA 1.218 55.226 54.000 0.013 0.000 0.826 244 D CB -0.296 40.511 40.800 0.011 0.000 0.971 244 D HN 0.256 nan 8.370 nan 0.000 0.453 245 K N 0.475 120.888 120.400 0.021 0.000 2.032 245 K HA -0.115 4.205 4.320 0.000 0.000 0.209 245 K C 2.324 178.948 176.600 0.038 0.000 1.048 245 K CA 0.818 57.120 56.287 0.026 0.000 0.927 245 K CB -0.208 32.305 32.500 0.020 0.000 0.712 245 K HN 0.096 nan 8.250 nan 0.000 0.441 246 L N 0.218 121.464 121.223 0.039 0.000 2.093 246 L HA -0.150 4.190 4.340 0.000 0.000 0.208 246 L C 2.391 179.317 176.870 0.093 0.000 1.085 246 L CA 1.305 56.180 54.840 0.059 0.000 0.755 246 L CB -0.425 41.659 42.059 0.041 0.000 0.904 246 L HN 0.254 nan 8.230 nan 0.000 0.435 247 T N 0.160 114.753 114.554 0.064 0.000 2.788 247 T HA -0.123 4.227 4.350 0.000 0.000 0.268 247 T C 1.906 176.687 174.700 0.134 0.000 1.044 247 T CA 1.160 63.309 62.100 0.081 0.000 1.139 247 T CB -0.141 68.743 68.868 0.026 0.000 0.867 247 T HN 0.202 nan 8.240 nan 0.000 0.454 248 L N 0.450 121.726 121.223 0.088 0.000 2.156 248 L HA -0.029 4.311 4.340 0.000 0.000 0.208 248 L C 2.856 179.771 176.870 0.074 0.000 1.095 248 L CA 0.923 55.808 54.840 0.074 0.000 0.770 248 L CB -0.868 41.218 42.059 0.045 0.000 0.914 248 L HN 0.227 nan 8.230 nan 0.000 0.439 249 T N -0.137 114.466 114.554 0.082 0.000 2.737 249 T HA -0.189 4.162 4.350 0.000 0.000 0.265 249 T C 1.626 176.375 174.700 0.081 0.000 1.038 249 T CA 1.314 63.453 62.100 0.066 0.000 1.144 249 T CB -0.320 68.586 68.868 0.063 0.000 0.866 249 T HN 0.205 nan 8.240 nan 0.000 0.434 250 F N 2.873 122.824 119.950 0.001 0.000 2.065 250 F HA -0.199 4.328 4.527 0.000 0.000 0.298 250 F C 2.177 177.978 175.800 0.001 0.000 1.112 250 F CA 1.401 59.402 58.000 0.001 0.000 1.212 250 F CB -0.339 38.662 39.000 0.001 0.000 0.975 250 F HN 0.063 nan 8.300 nan 0.000 0.476 251 N N 0.394 119.181 118.700 0.146 0.000 2.188 251 N HA -0.112 4.628 4.740 0.000 0.000 0.184 251 N C 1.956 177.437 175.510 -0.047 0.000 1.018 251 N CA 1.168 54.248 53.050 0.049 0.000 0.858 251 N CB -0.380 38.186 38.487 0.132 0.000 0.989 251 N HN 0.384 nan 8.380 nan 0.000 0.426 252 R N 0.068 120.551 120.500 -0.028 0.000 2.096 252 R HA -0.023 4.317 4.340 0.000 0.000 0.235 252 R C 1.955 178.205 176.300 -0.083 0.000 1.127 252 R CA 1.430 57.505 56.100 -0.041 0.000 0.968 252 R CB -0.457 29.832 30.300 -0.018 0.000 0.861 252 R HN 0.208 nan 8.270 nan 0.000 0.440 253 T N 0.608 115.086 114.554 -0.127 0.000 2.777 253 T HA -0.129 4.221 4.350 0.000 0.000 0.266 253 T C 1.762 176.327 174.700 -0.226 0.000 1.040 253 T CA 1.049 63.050 62.100 -0.165 0.000 1.141 253 T CB -0.150 68.608 68.868 -0.183 0.000 0.868 253 T HN 0.292 nan 8.240 nan 0.000 0.444 254 R N 1.032 121.321 120.500 -0.352 0.000 2.083 254 R HA -0.155 4.185 4.340 0.000 0.000 0.237 254 R C 2.427 178.632 176.300 -0.157 0.000 1.137 254 R CA 1.694 57.597 56.100 -0.328 0.000 0.951 254 R CB -0.201 29.863 30.300 -0.395 0.000 0.851 254 R HN 0.496 nan 8.270 nan 0.000 0.434 255 Q N -0.373 119.360 119.800 -0.112 0.000 2.050 255 Q HA -0.119 4.221 4.340 0.000 0.000 0.202 255 Q C 2.208 178.173 176.000 -0.058 0.000 0.980 255 Q CA 1.623 57.388 55.803 -0.063 0.000 0.840 255 Q CB -0.157 28.556 28.738 -0.041 0.000 0.898 255 Q HN 0.466 nan 8.270 nan 0.000 0.424 256 A N 0.462 123.244 122.820 -0.065 0.000 1.933 256 A HA -0.139 4.181 4.320 0.000 0.000 0.218 256 A C 2.343 179.896 177.584 -0.052 0.000 1.175 256 A CA 1.295 53.301 52.037 -0.051 0.000 0.628 256 A CB -0.681 18.289 19.000 -0.050 0.000 0.814 256 A HN 0.212 nan 8.150 nan 0.000 0.444 257 V N 0.143 120.015 119.914 -0.069 0.000 2.343 257 V HA -0.266 3.854 4.120 0.000 0.000 0.247 257 V C 2.412 178.479 176.094 -0.046 0.000 1.051 257 V CA 2.067 64.331 62.300 -0.061 0.000 1.036 257 V CB -0.632 31.143 31.823 -0.079 0.000 0.654 257 V HN 0.589 nan 8.190 nan 0.000 0.451 258 I N -0.202 120.339 120.570 -0.047 0.000 2.179 258 I HA -0.230 3.940 4.170 0.000 0.000 0.242 258 I C 2.527 178.628 176.117 -0.025 0.000 1.088 258 I CA 1.879 63.159 61.300 -0.033 0.000 1.357 258 I CB -0.734 37.248 38.000 -0.030 0.000 1.051 258 I HN 0.297 nan 8.210 nan 0.000 0.409 259 T N 0.633 115.171 114.554 -0.027 0.000 2.708 259 T HA -0.181 4.169 4.350 0.000 0.000 0.266 259 T C 1.918 176.607 174.700 -0.019 0.000 1.037 259 T CA 1.389 63.477 62.100 -0.020 0.000 1.146 259 T CB -0.171 68.685 68.868 -0.020 0.000 0.865 259 T HN 0.283 nan 8.240 nan 0.000 0.435 260 K N 0.832 121.219 120.400 -0.022 0.000 2.057 260 K HA -0.090 4.230 4.320 0.000 0.000 0.207 260 K C 2.439 179.030 176.600 -0.016 0.000 1.049 260 K CA 1.229 57.505 56.287 -0.019 0.000 0.931 260 K CB -0.098 32.389 32.500 -0.022 0.000 0.714 260 K HN 0.458 nan 8.250 nan 0.000 0.440 261 E N 0.805 120.994 120.200 -0.018 0.000 2.077 261 E HA -0.218 4.132 4.350 0.000 0.000 0.193 261 E C 1.928 178.521 176.600 -0.012 0.000 0.989 261 E CA 0.842 57.233 56.400 -0.015 0.000 0.800 261 E CB 0.066 29.756 29.700 -0.016 0.000 0.746 261 E HN 0.080 nan 8.360 nan 0.000 0.452 262 L N 1.210 122.426 121.223 -0.012 0.000 2.056 262 L HA -0.071 4.269 4.340 0.000 0.000 0.207 262 L C 2.121 178.986 176.870 -0.008 0.000 1.078 262 L CA 1.404 56.238 54.840 -0.009 0.000 0.749 262 L CB -0.534 41.519 42.059 -0.009 0.000 0.901 262 L HN 0.274 nan 8.230 nan 0.000 0.433 263 I N -0.681 119.883 120.570 -0.009 0.000 2.286 263 I HA -0.288 3.882 4.170 0.000 0.000 0.248 263 I C 2.285 178.398 176.117 -0.007 0.000 1.115 263 I CA 1.079 62.374 61.300 -0.008 0.000 1.392 263 I CB -0.259 37.736 38.000 -0.009 0.000 1.065 263 I HN 0.352 nan 8.210 nan 0.000 0.418 264 E N 0.958 121.153 120.200 -0.008 0.000 2.077 264 E HA -0.201 4.149 4.350 0.000 0.000 0.193 264 E C 2.276 178.872 176.600 -0.006 0.000 0.989 264 E CA 1.278 57.673 56.400 -0.007 0.000 0.800 264 E CB -0.058 29.638 29.700 -0.008 0.000 0.746 264 E HN 0.492 nan 8.360 nan 0.000 0.452 265 I N 0.959 121.526 120.570 -0.006 0.000 2.163 265 I HA -0.264 3.906 4.170 0.000 0.000 0.240 265 I C 2.230 178.345 176.117 -0.004 0.000 1.081 265 I CA 0.649 61.946 61.300 -0.005 0.000 1.353 265 I CB -0.243 37.754 38.000 -0.005 0.000 1.054 265 I HN 0.116 nan 8.210 nan 0.000 0.407 266 I N 0.673 121.241 120.570 -0.005 0.000 2.194 266 I HA -0.296 3.874 4.170 0.000 0.000 0.246 266 I C 2.692 178.807 176.117 -0.004 0.000 1.093 266 I CA 1.631 62.929 61.300 -0.004 0.000 1.355 266 I CB -1.416 36.581 38.000 -0.004 0.000 1.046 266 I HN 0.190 nan 8.210 nan 0.000 0.413 267 S N 0.738 116.435 115.700 -0.004 0.000 2.368 267 S HA -0.094 4.376 4.470 0.000 0.000 0.225 267 S C 2.164 176.762 174.600 -0.003 0.000 1.030 267 S CA 1.259 59.456 58.200 -0.004 0.000 0.999 267 S CB -0.765 62.432 63.200 -0.004 0.000 0.844 267 S HN 0.610 nan 8.310 nan 0.000 0.459 268 G N 1.380 110.178 108.800 -0.003 0.000 2.418 268 G HA2 -0.075 3.885 3.960 0.000 0.000 0.217 268 G HA3 -0.075 3.885 3.960 0.000 0.000 0.217 268 G C 1.558 176.457 174.900 -0.003 0.000 1.158 268 G CA 0.949 46.047 45.100 -0.003 0.000 0.771 268 G HN 0.575 nan 8.290 nan 0.000 0.545 269 A N 1.173 123.991 122.820 -0.003 0.000 1.873 269 A HA 0.310 4.631 4.320 0.000 0.000 0.215 269 A C 2.799 180.382 177.584 -0.002 0.000 1.186 269 A CA 2.207 54.243 52.037 -0.002 0.000 0.616 269 A CB -0.802 18.196 19.000 -0.002 0.000 0.823 269 A HN 0.813 nan 8.150 nan 0.000 0.442 270 A N -0.368 122.451 122.820 -0.002 0.000 2.015 270 A HA 0.251 4.571 4.320 0.000 0.000 0.219 270 A C 2.255 179.838 177.584 -0.002 0.000 1.163 270 A CA 1.647 53.683 52.037 -0.002 0.000 0.646 270 A CB -0.718 18.280 19.000 -0.002 0.000 0.806 270 A HN 1.058 nan 8.150 nan 0.000 0.448 271 A N -0.895 121.924 122.820 -0.002 0.000 2.206 271 A HA 0.394 4.714 4.320 0.000 0.000 0.211 271 A C 0.917 178.500 177.584 -0.002 0.000 1.158 271 A CA 0.060 52.096 52.037 -0.002 0.000 0.761 271 A CB -0.380 18.619 19.000 -0.002 0.000 0.801 271 A HN 0.447 nan 8.150 nan 0.000 0.473 272 L N 0.058 121.280 121.223 -0.002 0.000 2.439 272 L HA 0.343 4.683 4.340 0.000 0.000 0.259 272 L C 0.623 177.492 176.870 -0.001 0.000 1.129 272 L CA 0.008 54.847 54.840 -0.001 0.000 0.803 272 L CB 0.489 42.547 42.059 -0.001 0.000 1.161 272 L HN 0.698 nan 8.230 nan 0.000 0.462 273 D N 0.000 120.399 120.400 -0.001 0.000 6.856 273 D HA 0.000 4.640 4.640 0.000 0.000 0.175 273 D CA 0.000 53.999 54.000 -0.001 0.000 0.868 273 D CB 0.000 40.800 40.800 -0.001 0.000 0.688 273 D HN 0.000 nan 8.370 nan 0.000 0.683