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 2jj1_1_N DATA FIRST_RESID 1 DATA SEQUENCE ATLKDITRRL KSIKNIQKIT KSMKMVAAAK YARAERELKP ARVYGVGXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XSSDRGLCGA IHSSVAKQMX XXXXXXXXXX DATA SEQUENCE XXXXXIGVGD KIRSIXXXXX XXXXXXXXKE VGRRPPTFGD XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX IFNRFRSVIS YKTXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXEYSLA 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 0.000 177.585 177.584 0.001 0.000 1.274 1 A CA 0.000 52.041 52.037 0.006 0.000 0.836 1 A CB 0.000 19.004 19.000 0.007 0.000 0.831 2 T N -0.958 113.601 114.554 0.008 0.000 2.944 2 T HA 0.650 5.000 4.350 -0.000 0.000 0.284 2 T C 1.160 175.872 174.700 0.019 0.000 1.010 2 T CA -0.079 62.022 62.100 0.002 0.000 1.025 2 T CB 1.124 69.996 68.868 0.006 0.000 1.079 2 T HN 0.408 nan 8.240 nan 0.000 0.516 3 L N -0.076 121.144 121.223 -0.004 0.000 2.079 3 L HA -0.110 4.230 4.340 -0.000 0.000 0.210 3 L C 2.779 179.741 176.870 0.153 0.000 1.081 3 L CA 1.514 56.376 54.840 0.038 0.000 0.752 3 L CB -0.519 41.513 42.059 -0.044 0.000 0.896 3 L HN 0.719 nan 8.230 nan 0.000 0.433 4 K N 0.104 120.557 120.400 0.089 0.000 2.057 4 K HA -0.147 4.173 4.320 -0.000 0.000 0.206 4 K C 1.704 178.347 176.600 0.072 0.000 1.050 4 K CA 1.254 57.590 56.287 0.081 0.000 0.935 4 K CB -0.067 32.462 32.500 0.048 0.000 0.715 4 K HN 0.228 nan 8.250 nan 0.000 0.439 5 D N 0.206 120.643 120.400 0.061 0.000 2.097 5 D HA -0.153 4.487 4.640 -0.000 0.000 0.195 5 D C 1.927 178.266 176.300 0.065 0.000 0.989 5 D CA 1.375 55.405 54.000 0.050 0.000 0.827 5 D CB -0.129 40.694 40.800 0.038 0.000 0.966 5 D HN 0.256 nan 8.370 nan 0.000 0.456 6 I N 1.060 121.693 120.570 0.104 0.000 2.252 6 I HA -0.206 3.964 4.170 -0.000 0.000 0.245 6 I C 2.340 178.521 176.117 0.108 0.000 1.102 6 I CA 1.008 62.388 61.300 0.133 0.000 1.385 6 I CB -0.449 37.683 38.000 0.220 0.000 1.064 6 I HN -0.060 nan 8.210 nan 0.000 0.414 7 T N 0.366 115.001 114.554 0.135 0.000 2.759 7 T HA -0.229 4.121 4.350 -0.000 0.000 0.269 7 T C 2.030 176.722 174.700 -0.014 0.000 1.042 7 T CA 1.388 63.495 62.100 0.013 0.000 1.140 7 T CB -0.262 68.642 68.868 0.061 0.000 0.864 7 T HN 0.312 nan 8.240 nan 0.000 0.455 8 R N 0.631 121.141 120.500 0.016 0.000 2.052 8 R HA 0.080 4.420 4.340 -0.000 0.000 0.226 8 R C 2.732 179.031 176.300 -0.002 0.000 1.145 8 R CA 0.762 56.864 56.100 0.003 0.000 0.952 8 R CB -0.091 30.216 30.300 0.012 0.000 0.847 8 R HN 0.234 nan 8.270 nan 0.000 0.431 9 R N 0.492 120.997 120.500 0.009 0.000 2.140 9 R HA -0.218 4.122 4.340 -0.000 0.000 0.250 9 R C 2.385 178.682 176.300 -0.006 0.000 1.150 9 R CA 1.777 57.881 56.100 0.006 0.000 0.966 9 R CB -0.565 29.745 30.300 0.017 0.000 0.869 9 R HN 0.296 nan 8.270 nan 0.000 0.445 10 L N 0.619 121.831 121.223 -0.018 0.000 1.989 10 L HA -0.237 4.102 4.340 -0.000 0.000 0.211 10 L C 2.690 179.533 176.870 -0.045 0.000 1.071 10 L CA 1.557 56.370 54.840 -0.044 0.000 0.749 10 L CB -0.353 41.649 42.059 -0.095 0.000 0.890 10 L HN 0.181 nan 8.230 nan 0.000 0.431 11 K N -0.381 119.993 120.400 -0.045 0.000 2.032 11 K HA -0.221 4.099 4.320 -0.000 0.000 0.209 11 K C 2.347 178.932 176.600 -0.026 0.000 1.048 11 K CA 1.953 58.217 56.287 -0.038 0.000 0.927 11 K CB -0.106 32.375 32.500 -0.032 0.000 0.712 11 K HN 0.431 nan 8.250 nan 0.000 0.441 12 S N 0.744 116.433 115.700 -0.018 0.000 2.356 12 S HA -0.132 4.337 4.470 -0.000 0.000 0.223 12 S C 1.985 176.578 174.600 -0.012 0.000 1.032 12 S CA 1.189 59.382 58.200 -0.012 0.000 1.005 12 S CB -0.534 62.661 63.200 -0.007 0.000 0.867 12 S HN 0.295 nan 8.310 nan 0.000 0.449 13 I N 1.467 122.030 120.570 -0.013 0.000 2.761 13 I HA -0.023 4.147 4.170 -0.000 0.000 0.261 13 I C 2.585 178.693 176.117 -0.014 0.000 1.198 13 I CA 0.751 62.045 61.300 -0.011 0.000 1.482 13 I CB -0.200 37.795 38.000 -0.008 0.000 1.100 13 I HN 0.253 nan 8.210 nan 0.000 0.445 14 K N 0.660 121.047 120.400 -0.021 0.000 2.097 14 K HA -0.124 4.196 4.320 -0.000 0.000 0.205 14 K C 1.810 178.399 176.600 -0.017 0.000 1.050 14 K CA 1.052 57.326 56.287 -0.022 0.000 0.938 14 K CB -0.197 32.284 32.500 -0.032 0.000 0.718 14 K HN 0.282 nan 8.250 nan 0.000 0.442 15 N N 1.436 120.127 118.700 -0.016 0.000 2.039 15 N HA -0.114 4.626 4.740 -0.000 0.000 0.193 15 N C 1.947 177.451 175.510 -0.009 0.000 1.044 15 N CA 1.089 54.132 53.050 -0.012 0.000 0.847 15 N CB -0.336 38.145 38.487 -0.011 0.000 1.030 15 N HN 0.108 nan 8.380 nan 0.000 0.422 16 I N 1.427 121.992 120.570 -0.008 0.000 2.151 16 I HA -0.323 3.847 4.170 -0.000 0.000 0.243 16 I C 2.640 178.754 176.117 -0.005 0.000 1.080 16 I CA 1.219 62.516 61.300 -0.005 0.000 1.339 16 I CB -0.305 37.693 38.000 -0.004 0.000 1.039 16 I HN 0.261 nan 8.210 nan 0.000 0.409 17 Q N 1.380 121.175 119.800 -0.007 0.000 2.133 17 Q HA -0.277 4.063 4.340 -0.000 0.000 0.208 17 Q C 2.121 178.118 176.000 -0.006 0.000 0.991 17 Q CA 2.014 57.813 55.803 -0.007 0.000 0.867 17 Q CB -0.036 28.697 28.738 -0.009 0.000 0.911 17 Q HN 0.544 nan 8.270 nan 0.000 0.417 18 K N -0.387 120.009 120.400 -0.007 0.000 2.062 18 K HA -0.045 4.275 4.320 -0.000 0.000 0.205 18 K C 2.263 178.861 176.600 -0.004 0.000 1.051 18 K CA 1.175 57.458 56.287 -0.006 0.000 0.941 18 K CB -0.079 32.416 32.500 -0.007 0.000 0.719 18 K HN 0.206 nan 8.250 nan 0.000 0.440 19 I N 1.459 122.026 120.570 -0.004 0.000 2.202 19 I HA -0.260 3.909 4.170 -0.000 0.000 0.242 19 I C 2.598 178.714 176.117 -0.001 0.000 1.091 19 I CA 1.587 62.886 61.300 -0.002 0.000 1.368 19 I CB -0.915 37.084 38.000 -0.002 0.000 1.058 19 I HN 0.261 nan 8.210 nan 0.000 0.410 20 T N -0.950 113.603 114.554 -0.001 0.000 2.849 20 T HA -0.244 4.106 4.350 -0.000 0.000 0.270 20 T C 1.813 176.512 174.700 -0.002 0.000 1.066 20 T CA 1.510 63.610 62.100 -0.001 0.000 1.130 20 T CB -0.332 68.535 68.868 -0.001 0.000 0.864 20 T HN 0.300 nan 8.240 nan 0.000 0.481 21 K N 0.698 121.097 120.400 -0.002 0.000 2.167 21 K HA 0.079 4.399 4.320 -0.000 0.000 0.203 21 K C 2.660 179.260 176.600 0.000 0.000 1.052 21 K CA 0.993 57.279 56.287 -0.002 0.000 0.956 21 K CB -0.299 32.200 32.500 -0.002 0.000 0.735 21 K HN 0.328 nan 8.250 nan 0.000 0.451 22 S N 0.158 115.858 115.700 0.000 0.000 2.371 22 S HA -0.070 4.400 4.470 -0.000 0.000 0.224 22 S C 1.954 176.556 174.600 0.003 0.000 1.029 22 S CA 0.944 59.145 58.200 0.002 0.000 0.978 22 S CB -0.124 63.077 63.200 0.001 0.000 0.833 22 S HN 0.307 nan 8.310 nan 0.000 0.466 23 M N 1.224 120.826 119.600 0.003 0.000 2.108 23 M HA -0.133 4.347 4.480 -0.000 0.000 0.261 23 M C 2.387 178.689 176.300 0.004 0.000 1.066 23 M CA 1.698 57.000 55.300 0.004 0.000 1.107 23 M CB -0.420 32.183 32.600 0.004 0.000 1.356 23 M HN 0.336 nan 8.290 nan 0.000 0.406 24 K N 0.331 120.731 120.400 0.001 0.000 2.044 24 K HA -0.205 4.115 4.320 -0.000 0.000 0.210 24 K C 1.975 178.578 176.600 0.004 0.000 1.049 24 K CA 1.477 57.763 56.287 -0.002 0.000 0.927 24 K CB -0.008 32.489 32.500 -0.005 0.000 0.713 24 K HN 0.239 nan 8.250 nan 0.000 0.443 25 M N 0.668 120.273 119.600 0.008 0.000 2.159 25 M HA -0.129 4.351 4.480 -0.000 0.000 0.263 25 M C 2.249 178.560 176.300 0.019 0.000 1.063 25 M CA 1.012 56.321 55.300 0.014 0.000 1.110 25 M CB -0.468 32.138 32.600 0.010 0.000 1.374 25 M HN 0.047 nan 8.290 nan 0.000 0.411 26 V N 0.277 120.200 119.914 0.015 0.000 2.307 26 V HA -0.214 3.906 4.120 -0.000 0.000 0.245 26 V C 2.662 178.771 176.094 0.025 0.000 1.045 26 V CA 1.758 64.068 62.300 0.016 0.000 1.024 26 V CB -1.217 30.613 31.823 0.010 0.000 0.651 26 V HN 0.474 nan 8.190 nan 0.000 0.449 27 A N 0.122 122.956 122.820 0.023 0.000 1.883 27 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 27 A C 2.442 180.069 177.584 0.072 0.000 1.186 27 A CA 2.352 54.409 52.037 0.032 0.000 0.624 27 A CB -0.920 18.085 19.000 0.008 0.000 0.822 27 A HN 0.591 nan 8.150 nan 0.000 0.444 28 A N -0.220 122.638 122.820 0.063 0.000 1.908 28 A HA 0.090 4.410 4.320 -0.000 0.000 0.218 28 A C 2.525 180.193 177.584 0.140 0.000 1.181 28 A CA 2.391 54.498 52.037 0.117 0.000 0.627 28 A CB -1.072 17.970 19.000 0.071 0.000 0.818 28 A HN 1.137 nan 8.150 nan 0.000 0.445 29 A N -0.330 122.534 122.820 0.072 0.000 1.902 29 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 29 A C 2.114 179.713 177.584 0.025 0.000 1.181 29 A CA 1.802 53.863 52.037 0.041 0.000 0.623 29 A CB -0.404 18.610 19.000 0.022 0.000 0.818 29 A HN 0.551 nan 8.150 nan 0.000 0.443 30 K N -1.850 118.570 120.400 0.034 0.000 2.217 30 K HA -0.078 4.242 4.320 -0.000 0.000 0.202 30 K C 1.901 178.507 176.600 0.010 0.000 1.051 30 K CA 1.299 57.592 56.287 0.011 0.000 0.952 30 K CB -0.274 32.234 32.500 0.013 0.000 0.736 30 K HN 0.656 nan 8.250 nan 0.000 0.453 31 Y N 1.454 121.717 120.300 -0.061 0.000 2.133 31 Y HA -0.165 4.385 4.550 -0.000 0.000 0.287 31 Y C 2.192 178.026 175.900 -0.110 0.000 1.134 31 Y CA 1.423 59.470 58.100 -0.088 0.000 1.133 31 Y CB -0.452 37.976 38.460 -0.054 0.000 0.987 31 Y HN -0.020 nan 8.280 nan 0.000 0.502 32 A N 0.904 123.535 122.820 -0.315 0.000 1.969 32 A HA -0.108 4.212 4.320 -0.000 0.000 0.218 32 A C 2.200 179.609 177.584 -0.292 0.000 1.169 32 A CA 1.309 53.111 52.037 -0.392 0.000 0.635 32 A CB -0.474 18.460 19.000 -0.111 0.000 0.810 32 A HN 0.423 nan 8.150 nan 0.000 0.445 33 R N -0.390 119.998 120.500 -0.187 0.000 2.148 33 R HA 0.020 4.360 4.340 -0.000 0.000 0.227 33 R C 2.152 178.343 176.300 -0.182 0.000 1.103 33 R CA 1.237 57.251 56.100 -0.144 0.000 0.983 33 R CB -0.798 29.451 30.300 -0.086 0.000 0.874 33 R HN 0.530 nan 8.270 nan 0.000 0.451 34 A N 0.506 123.179 122.820 -0.245 0.000 2.021 34 A HA -0.038 4.282 4.320 -0.000 0.000 0.216 34 A C 2.025 179.388 177.584 -0.368 0.000 1.163 34 A CA 0.541 52.420 52.037 -0.264 0.000 0.676 34 A CB -0.021 18.842 19.000 -0.227 0.000 0.818 34 A HN 0.124 nan 8.150 nan 0.000 0.453 35 E N 0.389 120.268 120.200 -0.536 0.000 2.076 35 E HA -0.054 4.296 4.350 -0.000 0.000 0.190 35 E C 1.577 177.987 176.600 -0.317 0.000 0.979 35 E CA 0.553 56.605 56.400 -0.581 0.000 0.807 35 E CB -0.034 29.152 29.700 -0.857 0.000 0.761 35 E HN 0.524 nan 8.360 nan 0.000 0.454 36 R N 0.312 120.661 120.500 -0.252 0.000 2.328 36 R HA 0.019 4.359 4.340 -0.000 0.000 0.206 36 R C 1.387 177.622 176.300 -0.108 0.000 0.990 36 R CA 0.354 56.368 56.100 -0.143 0.000 1.085 36 R CB 0.153 30.384 30.300 -0.114 0.000 0.998 36 R HN 0.117 nan 8.270 nan 0.000 0.484 37 E N -0.697 119.422 120.200 -0.134 0.000 2.601 37 E HA 0.037 4.387 4.350 -0.000 0.000 0.219 37 E C 0.858 177.402 176.600 -0.093 0.000 0.964 37 E CA -0.050 56.293 56.400 -0.095 0.000 1.050 37 E CB 0.484 30.123 29.700 -0.102 0.000 1.068 37 E HN 0.095 nan 8.360 nan 0.000 0.496 38 L N 0.905 122.056 121.223 -0.121 0.000 2.375 38 L HA 0.118 4.458 4.340 -0.000 0.000 0.215 38 L C 1.676 178.546 176.870 0.000 0.000 1.108 38 L CA 1.311 56.098 54.840 -0.089 0.000 0.830 38 L CB 0.066 42.037 42.059 -0.147 0.000 0.959 38 L HN -0.084 nan 8.230 nan 0.000 0.457 39 K N 0.186 120.585 120.400 -0.002 0.000 1.973 39 K HA -0.107 4.213 4.320 -0.000 0.000 0.212 39 K C -0.389 176.255 176.600 0.073 0.000 1.047 39 K CA 1.920 58.232 56.287 0.041 0.000 0.937 39 K CB -1.402 31.111 32.500 0.023 0.000 0.721 39 K HN 0.307 nan 8.250 nan 0.000 0.440 40 P HA -0.058 nan 4.420 nan 0.000 0.223 40 P C 0.336 177.724 177.300 0.147 0.000 1.151 40 P CA 1.020 64.177 63.100 0.094 0.000 0.787 40 P CB 0.165 31.904 31.700 0.065 0.000 0.788 41 A N -1.104 121.798 122.820 0.137 0.000 2.307 41 A HA 0.143 4.463 4.320 -0.000 0.000 0.218 41 A C 2.054 179.820 177.584 0.303 0.000 1.228 41 A CA 0.152 52.313 52.037 0.206 0.000 0.857 41 A CB -0.535 18.560 19.000 0.158 0.000 0.897 41 A HN 0.012 nan 8.150 nan 0.000 0.495 42 R N -1.687 118.967 120.500 0.257 0.000 2.123 42 R HA 0.070 4.410 4.340 -0.000 0.000 0.209 42 R C 1.875 178.282 176.300 0.178 0.000 1.078 42 R CA 0.983 57.261 56.100 0.298 0.000 1.028 42 R CB -0.223 30.234 30.300 0.262 0.000 0.939 42 R HN 0.305 nan 8.270 nan 0.000 0.463 43 V N 0.496 120.504 119.914 0.157 0.000 2.594 43 V HA -0.234 3.886 4.120 -0.000 0.000 0.253 43 V C 1.428 177.589 176.094 0.111 0.000 1.069 43 V CA 1.582 63.945 62.300 0.105 0.000 1.082 43 V CB -0.329 31.551 31.823 0.095 0.000 0.680 43 V HN 0.359 nan 8.190 nan 0.000 0.469 44 Y N 0.652 120.984 120.300 0.052 0.000 2.616 44 Y HA 0.098 4.648 4.550 -0.000 0.000 0.296 44 Y C 2.027 177.930 175.900 0.005 0.000 1.154 44 Y CA 1.081 59.215 58.100 0.056 0.000 1.325 44 Y CB -0.158 38.376 38.460 0.123 0.000 1.007 44 Y HN 0.306 nan 8.280 nan 0.000 0.542 45 G N -1.121 107.721 108.800 0.070 0.000 2.426 45 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.214 45 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.214 45 G C 1.474 176.163 174.900 -0.351 0.000 1.156 45 G CA 0.863 45.796 45.100 -0.279 0.000 0.802 45 G HN 0.281 nan 8.290 nan 0.000 0.534 46 V N 1.100 120.873 119.914 -0.234 0.000 2.515 46 V HA 0.153 4.273 4.120 -0.000 0.000 0.250 46 V C 1.830 177.845 176.094 -0.132 0.000 1.058 46 V CA 1.150 63.348 62.300 -0.171 0.000 1.064 46 V CB -0.959 30.804 31.823 -0.100 0.000 0.675 46 V HN 0.388 nan 8.190 nan 0.000 0.461 73 S N 0.400 116.202 115.700 0.170 0.000 2.694 73 S HA 0.602 5.072 4.470 -0.000 0.000 0.273 73 S C -0.984 173.644 174.600 0.046 0.000 1.180 73 S CA 0.062 58.326 58.200 0.108 0.000 0.864 73 S CB 0.481 63.751 63.200 0.116 0.000 1.198 73 S HN 0.397 nan 8.310 nan 0.000 0.499 74 D N 0.427 120.832 120.400 0.007 0.000 2.216 74 D HA 0.170 4.810 4.640 -0.000 0.000 0.208 74 D C 0.766 177.020 176.300 -0.077 0.000 0.960 74 D CA 0.752 54.723 54.000 -0.049 0.000 0.861 74 D CB -0.060 40.724 40.800 -0.027 0.000 0.985 74 D HN 0.438 nan 8.370 nan 0.000 0.493 75 R N 0.779 121.280 120.500 0.000 0.000 2.234 75 R HA 0.466 4.806 4.340 -0.000 0.000 0.324 75 R C 0.624 176.990 176.300 0.109 0.000 1.054 75 R CA -0.307 55.808 56.100 0.025 0.000 0.912 75 R CB 0.798 31.121 30.300 0.039 0.000 1.030 75 R HN 0.053 nan 8.270 nan 0.000 0.455 76 G N 2.230 111.060 108.800 0.050 0.000 2.546 76 G HA2 0.200 4.160 3.960 -0.000 0.000 0.239 76 G HA3 0.200 4.160 3.960 -0.000 0.000 0.239 76 G C 0.110 175.083 174.900 0.122 0.000 1.476 76 G CA -0.594 44.582 45.100 0.127 0.000 1.064 76 G HN 0.752 nan 8.290 nan 0.000 0.561 77 L N -1.787 119.490 121.223 0.091 0.000 3.843 77 L HA -0.213 4.127 4.340 -0.000 0.000 0.411 77 L C 0.800 177.696 176.870 0.042 0.000 1.205 77 L CA 0.236 55.108 54.840 0.054 0.000 0.945 77 L CB -2.115 39.964 42.059 0.033 0.000 1.929 77 L HN 0.657 nan 8.230 nan 0.000 0.934 78 C N -2.647 116.681 119.300 0.045 0.000 2.660 78 C HA 0.711 5.171 4.460 -0.000 0.000 0.265 78 C C 1.778 176.758 174.990 -0.016 0.000 1.573 78 C CA -0.462 58.548 59.018 -0.013 0.000 1.751 78 C CB -0.670 27.023 27.740 -0.078 0.000 3.033 78 C HN 1.044 nan 8.230 nan 0.000 0.511 79 G N 2.071 110.887 108.800 0.027 0.000 2.651 79 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.315 79 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.315 79 G C 1.137 176.069 174.900 0.053 0.000 1.258 79 G CA 0.838 45.965 45.100 0.045 0.000 1.002 79 G HN 1.758 nan 8.290 nan 0.000 0.551 80 A N -0.271 122.603 122.820 0.090 0.000 2.259 80 A HA 0.494 4.813 4.320 -0.000 0.000 0.208 80 A C 2.290 179.938 177.584 0.106 0.000 1.201 80 A CA 1.194 53.294 52.037 0.104 0.000 0.824 80 A CB -0.307 18.754 19.000 0.101 0.000 0.838 80 A HN 0.602 nan 8.150 nan 0.000 0.485 81 I N 0.358 120.909 120.570 -0.032 0.000 2.069 81 I HA -0.277 3.892 4.170 -0.000 0.000 0.237 81 I C 2.279 178.271 176.117 -0.209 0.000 1.053 81 I CA 1.788 62.927 61.300 -0.267 0.000 1.311 81 I CB -1.385 36.264 38.000 -0.586 0.000 1.030 81 I HN 0.510 nan 8.210 nan 0.000 0.398 82 H N 0.317 119.387 119.070 -0.001 0.000 2.423 82 H HA -0.049 4.507 4.556 -0.000 0.000 0.297 82 H C 2.479 177.818 175.328 0.017 0.000 1.075 82 H CA 1.668 57.718 56.048 0.003 0.000 1.342 82 H CB -0.329 29.431 29.762 -0.002 0.000 1.395 82 H HN 0.414 nan 8.280 nan 0.000 0.530 83 S N 0.117 115.896 115.700 0.131 0.000 2.383 83 S HA -0.127 4.343 4.470 -0.000 0.000 0.227 83 S C 2.417 177.054 174.600 0.063 0.000 1.026 83 S CA 1.197 59.448 58.200 0.086 0.000 0.981 83 S CB -0.395 62.847 63.200 0.069 0.000 0.818 83 S HN 0.204 nan 8.310 nan 0.000 0.472 84 S N 0.872 116.612 115.700 0.067 0.000 2.382 84 S HA -0.066 4.404 4.470 -0.000 0.000 0.228 84 S C 1.922 176.547 174.600 0.043 0.000 1.027 84 S CA 1.396 59.632 58.200 0.060 0.000 0.991 84 S CB -0.585 62.684 63.200 0.115 0.000 0.823 84 S HN 0.753 nan 8.310 nan 0.000 0.469 85 V N -0.814 119.127 119.914 0.046 0.000 3.052 85 V HA 0.389 4.509 4.120 -0.000 0.000 0.254 85 V C 2.125 178.244 176.094 0.042 0.000 1.100 85 V CA 1.064 63.387 62.300 0.038 0.000 1.112 85 V CB -0.874 30.975 31.823 0.043 0.000 0.738 85 V HN 0.369 nan 8.190 nan 0.000 0.469 86 A N 0.536 123.386 122.820 0.050 0.000 2.066 86 A HA -0.036 4.284 4.320 -0.000 0.000 0.218 86 A C 2.181 179.783 177.584 0.030 0.000 1.157 86 A CA 1.722 53.784 52.037 0.042 0.000 0.670 86 A CB -0.435 18.594 19.000 0.048 0.000 0.804 86 A HN 0.543 nan 8.150 nan 0.000 0.453 87 K N -0.378 120.039 120.400 0.028 0.000 2.062 87 K HA -0.094 4.226 4.320 -0.000 0.000 0.205 87 K C 2.056 178.664 176.600 0.014 0.000 1.051 87 K CA 1.572 57.870 56.287 0.018 0.000 0.941 87 K CB -0.184 32.324 32.500 0.014 0.000 0.719 87 K HN 0.381 nan 8.250 nan 0.000 0.440 88 Q N -0.350 119.459 119.800 0.015 0.000 2.435 88 Q HA 0.116 4.456 4.340 -0.000 0.000 0.207 88 Q C 0.231 176.242 176.000 0.019 0.000 0.956 88 Q CA 0.557 56.368 55.803 0.013 0.000 0.917 88 Q CB 0.079 28.823 28.738 0.010 0.000 0.997 88 Q HN 0.239 nan 8.270 nan 0.000 0.497 107 G N 4.382 113.191 108.800 0.014 0.000 2.400 107 G HA2 0.585 4.544 3.960 -0.000 0.000 0.333 107 G HA3 0.585 4.544 3.960 -0.000 0.000 0.333 107 G C -1.342 173.566 174.900 0.013 0.000 1.143 107 G CA -0.513 44.598 45.100 0.018 0.000 0.914 107 G HN 0.363 nan 8.290 nan 0.000 0.480 108 V N 2.095 122.019 119.914 0.017 0.000 2.350 108 V HA 0.800 4.920 4.120 -0.000 0.000 0.276 108 V C 0.437 176.540 176.094 0.016 0.000 1.028 108 V CA 1.026 63.331 62.300 0.009 0.000 0.860 108 V CB 0.275 32.097 31.823 -0.001 0.000 0.990 108 V HN 2.113 nan 8.190 nan 0.000 0.453 109 G N 4.866 113.671 108.800 0.009 0.000 2.906 109 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.686 109 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.686 109 G C -0.135 174.762 174.900 -0.005 0.000 1.170 109 G CA 0.045 45.152 45.100 0.011 0.000 0.775 109 G HN 0.918 nan 8.290 nan 0.000 0.630 110 D N 0.537 120.922 120.400 -0.023 0.000 2.144 110 D HA -0.058 4.582 4.640 -0.000 0.000 0.200 110 D C 2.159 178.415 176.300 -0.074 0.000 0.978 110 D CA 1.511 55.487 54.000 -0.041 0.000 0.833 110 D CB 0.136 40.911 40.800 -0.042 0.000 0.961 110 D HN 0.464 nan 8.370 nan 0.000 0.470 111 K N -0.195 120.124 120.400 -0.135 0.000 2.442 111 K HA -0.006 4.314 4.320 -0.000 0.000 0.198 111 K C 1.652 178.176 176.600 -0.126 0.000 1.044 111 K CA 0.421 56.562 56.287 -0.244 0.000 0.948 111 K CB -0.066 32.011 32.500 -0.705 0.000 0.762 111 K HN 0.179 nan 8.250 nan 0.000 0.472 112 I N 0.897 121.441 120.570 -0.044 0.000 2.277 112 I HA -0.190 3.980 4.170 -0.000 0.000 0.243 112 I C 2.223 178.335 176.117 -0.008 0.000 1.094 112 I CA 1.279 62.579 61.300 0.000 0.000 1.393 112 I CB -0.925 37.090 38.000 0.025 0.000 1.078 112 I HN 0.298 nan 8.210 nan 0.000 0.417 113 R N 1.793 122.284 120.500 -0.016 0.000 2.073 113 R HA -0.122 4.218 4.340 -0.000 0.000 0.234 113 R C 2.224 178.514 176.300 -0.016 0.000 1.134 113 R CA 2.108 58.200 56.100 -0.012 0.000 0.952 113 R CB -1.023 29.270 30.300 -0.012 0.000 0.850 113 R HN 0.341 nan 8.270 nan 0.000 0.433 114 S N -0.490 115.192 115.700 -0.029 0.000 2.515 114 S HA 0.039 4.509 4.470 -0.000 0.000 0.231 114 S C 0.831 175.417 174.600 -0.024 0.000 0.987 114 S CA 0.097 58.280 58.200 -0.028 0.000 0.936 114 S CB -0.197 62.979 63.200 -0.040 0.000 0.766 114 S HN 0.215 nan 8.310 nan 0.000 0.528 130 E N 0.108 120.304 120.200 -0.008 0.000 2.340 130 E HA -0.157 4.193 4.350 -0.000 0.000 0.240 130 E C -1.748 174.849 176.600 -0.005 0.000 1.154 130 E CA 0.959 57.355 56.400 -0.006 0.000 0.717 130 E CB -0.905 28.792 29.700 -0.004 0.000 1.250 130 E HN 0.314 nan 8.360 nan 0.000 0.386 131 V N -0.912 118.999 119.914 -0.005 0.000 2.914 131 V HA 0.841 4.961 4.120 -0.000 0.000 0.314 131 V C 1.212 177.305 176.094 -0.002 0.000 1.084 131 V CA 1.035 63.331 62.300 -0.007 0.000 0.963 131 V CB 1.670 33.487 31.823 -0.009 0.000 1.025 131 V HN 0.763 nan 8.190 nan 0.000 0.432 132 G N 5.253 114.047 108.800 -0.010 0.000 2.397 132 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.211 132 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.211 132 G C 1.096 175.990 174.900 -0.010 0.000 1.077 132 G CA 0.511 45.606 45.100 -0.007 0.000 0.649 132 G HN 0.715 nan 8.290 nan 0.000 0.511 133 R N 0.494 120.990 120.500 -0.006 0.000 2.070 133 R HA 0.032 4.372 4.340 -0.000 0.000 0.232 133 R C 0.959 177.253 176.300 -0.010 0.000 1.138 133 R CA 1.164 57.261 56.100 -0.005 0.000 0.936 133 R CB -0.321 29.977 30.300 -0.003 0.000 0.839 133 R HN 0.348 nan 8.270 nan 0.000 0.429 134 R N 1.374 121.867 120.500 -0.011 0.000 2.312 134 R HA 0.300 4.640 4.340 -0.000 0.000 0.311 134 R C -2.275 174.012 176.300 -0.022 0.000 1.004 134 R CA -2.457 53.635 56.100 -0.013 0.000 0.902 134 R CB 0.233 30.529 30.300 -0.006 0.000 1.073 134 R HN 0.014 nan 8.270 nan 0.000 0.457 135 P HA 0.024 nan 4.420 nan 0.000 0.257 135 P C -2.168 175.110 177.300 -0.037 0.000 1.189 135 P CA -0.651 62.422 63.100 -0.044 0.000 0.780 135 P CB -0.114 31.560 31.700 -0.043 0.000 0.772 136 P HA -0.007 nan 4.420 nan 0.000 0.262 136 P C -0.081 177.216 177.300 -0.005 0.000 1.199 136 P CA 0.292 63.362 63.100 -0.051 0.000 0.763 136 P CB 0.367 32.001 31.700 -0.109 0.000 0.790 137 T N -0.283 114.319 114.554 0.081 0.000 2.923 137 T HA 0.294 4.644 4.350 -0.000 0.000 0.281 137 T C 0.949 175.842 174.700 0.322 0.000 0.995 137 T CA -0.652 61.578 62.100 0.216 0.000 0.985 137 T CB 0.579 69.534 68.868 0.146 0.000 1.114 137 T HN 0.155 nan 8.240 nan 0.000 0.548 138 F N 1.343 121.407 119.950 0.190 0.000 2.091 138 F HA 0.012 4.539 4.527 -0.000 0.000 0.299 138 F C 2.585 178.407 175.800 0.038 0.000 1.103 138 F CA 2.335 60.332 58.000 -0.004 0.000 1.228 138 F CB -0.824 38.003 39.000 -0.288 0.000 0.984 138 F HN 0.792 nan 8.300 nan 0.000 0.477 139 G N -0.345 108.617 108.800 0.269 0.000 2.475 139 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.220 139 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.220 139 G C 0.636 175.594 174.900 0.095 0.000 1.125 139 G CA 0.936 46.139 45.100 0.172 0.000 0.755 139 G HN 0.284 nan 8.290 nan 0.000 0.565 162 F N 3.311 123.263 119.950 0.004 0.000 2.711 162 F HA 0.681 5.208 4.527 -0.000 0.000 0.313 162 F C -1.342 174.453 175.800 -0.009 0.000 1.141 162 F CA -0.849 57.138 58.000 -0.022 0.000 0.941 162 F CB 1.577 40.543 39.000 -0.057 0.000 1.349 162 F HN 0.222 nan 8.300 nan 0.000 0.464 163 N N 2.043 120.695 118.700 -0.080 0.000 2.426 163 N HA 0.282 5.022 4.740 -0.000 0.000 0.275 163 N C -1.335 174.131 175.510 -0.073 0.000 1.019 163 N CA -0.517 52.451 53.050 -0.137 0.000 0.941 163 N CB 1.917 40.325 38.487 -0.131 0.000 1.123 163 N HN 0.695 nan 8.380 nan 0.000 0.486 164 R N 3.107 123.521 120.500 -0.142 0.000 2.229 164 R HA 0.208 4.548 4.340 -0.000 0.000 0.332 164 R C -0.515 175.879 176.300 0.157 0.000 0.989 164 R CA -0.561 55.556 56.100 0.029 0.000 0.842 164 R CB 0.328 30.586 30.300 -0.070 0.000 1.119 164 R HN 0.349 nan 8.270 nan 0.000 0.456 165 F N 4.379 124.373 119.950 0.074 0.000 2.563 165 F HA 0.068 4.594 4.527 -0.000 0.000 0.363 165 F C 0.506 176.366 175.800 0.100 0.000 1.123 165 F CA 0.672 58.735 58.000 0.105 0.000 1.307 165 F CB 0.714 39.766 39.000 0.087 0.000 1.115 165 F HN 0.639 nan 8.300 nan 0.000 0.592 166 R N 1.870 121.877 120.500 -0.821 0.000 2.580 166 R HA 0.215 4.555 4.340 -0.000 0.000 0.169 166 R C 0.021 175.715 176.300 -1.011 0.000 1.399 166 R CA 0.611 56.323 56.100 -0.646 0.000 1.206 166 R CB -0.003 30.104 30.300 -0.322 0.000 1.215 166 R HN 0.696 nan 8.270 nan 0.000 0.486 167 S N -0.569 114.602 115.700 -0.883 0.000 2.811 167 S HA 0.170 4.640 4.470 -0.000 0.000 0.311 167 S C 1.341 175.786 174.600 -0.258 0.000 1.152 167 S CA -0.298 57.608 58.200 -0.490 0.000 0.864 167 S CB 1.108 64.203 63.200 -0.175 0.000 1.226 167 S HN 0.020 nan 8.310 nan 0.000 0.541 168 V N -0.211 119.735 119.914 0.054 0.000 2.392 168 V HA -0.090 4.030 4.120 -0.000 0.000 0.249 168 V C 1.943 178.015 176.094 -0.037 0.000 1.059 168 V CA 2.009 64.314 62.300 0.008 0.000 1.051 168 V CB -1.451 30.337 31.823 -0.058 0.000 0.658 168 V HN 0.763 nan 8.190 nan 0.000 0.455 169 I N -0.591 119.948 120.570 -0.051 0.000 3.860 169 I HA 0.223 4.393 4.170 -0.000 0.000 0.319 169 I C 1.046 177.126 176.117 -0.063 0.000 1.279 169 I CA 0.481 61.752 61.300 -0.048 0.000 1.220 169 I CB 0.151 38.117 38.000 -0.056 0.000 1.027 169 I HN 0.257 nan 8.210 nan 0.000 0.428 170 S N 0.327 115.968 115.700 -0.098 0.000 2.595 170 S HA 0.730 5.200 4.470 -0.000 0.000 0.281 170 S C -1.565 172.980 174.600 -0.091 0.000 1.117 170 S CA -0.455 57.646 58.200 -0.165 0.000 0.873 170 S CB 1.600 64.676 63.200 -0.206 0.000 1.108 170 S HN 0.254 nan 8.310 nan 0.000 0.477 171 Y N 0.189 120.396 120.300 -0.154 0.000 2.521 171 Y HA 0.612 5.162 4.550 -0.000 0.000 0.326 171 Y C -1.253 174.578 175.900 -0.116 0.000 1.176 171 Y CA -0.995 57.028 58.100 -0.129 0.000 1.079 171 Y CB 0.743 39.171 38.460 -0.054 0.000 1.341 171 Y HN 0.540 nan 8.280 nan 0.000 0.456 172 K N 2.255 122.640 120.400 -0.026 0.000 2.203 172 K HA 0.651 4.971 4.320 -0.000 0.000 0.251 172 K C -0.581 175.979 176.600 -0.067 0.000 0.944 172 K CA -0.540 55.692 56.287 -0.092 0.000 0.829 172 K CB 2.004 34.439 32.500 -0.109 0.000 1.125 172 K HN 0.982 nan 8.250 nan 0.000 0.430 207 Y N 2.023 122.355 120.300 0.052 0.000 2.314 207 Y HA -0.031 4.519 4.550 -0.000 0.000 0.294 207 Y C 2.402 178.350 175.900 0.080 0.000 1.119 207 Y CA 1.882 60.032 58.100 0.085 0.000 1.179 207 Y CB 0.300 38.801 38.460 0.069 0.000 1.025 207 Y HN 0.084 nan 8.280 nan 0.000 0.541 208 S N -0.779 114.966 115.700 0.075 0.000 2.515 208 S HA -0.113 4.357 4.470 -0.000 0.000 0.231 208 S C 1.799 176.380 174.600 -0.032 0.000 0.987 208 S CA 0.975 59.168 58.200 -0.012 0.000 0.936 208 S CB -0.604 62.610 63.200 0.024 0.000 0.766 208 S HN 0.445 nan 8.310 nan 0.000 0.528 209 L N 1.416 122.631 121.223 -0.013 0.000 2.130 209 L HA 0.426 4.766 4.340 -0.000 0.000 0.200 209 L C 2.692 179.525 176.870 -0.062 0.000 1.075 209 L CA 1.379 56.207 54.840 -0.020 0.000 0.768 209 L CB -0.978 41.086 42.059 0.008 0.000 0.933 209 L HN 0.277 nan 8.230 nan 0.000 0.451 210 A N -0.415 122.355 122.820 -0.083 0.000 1.978 210 A HA -0.263 4.057 4.320 -0.000 0.000 0.220 210 A C 2.090 179.499 177.584 -0.292 0.000 1.170 210 A CA 2.160 54.087 52.037 -0.183 0.000 0.636 210 A CB -1.078 17.846 19.000 -0.127 0.000 0.810 210 A HN 0.683 nan 8.150 nan 0.000 0.448 211 N N -0.334 118.230 118.700 -0.227 0.000 2.069 211 N HA -0.140 4.600 4.740 -0.000 0.000 0.191 211 N C 1.528 177.032 175.510 -0.011 0.000 1.031 211 N CA 1.458 54.445 53.050 -0.105 0.000 0.852 211 N CB -0.181 38.236 38.487 -0.116 0.000 1.018 211 N HN 0.351 nan 8.380 nan 0.000 0.423 212 I N 1.426 121.972 120.570 -0.040 0.000 2.439 212 I HA -0.161 4.009 4.170 -0.000 0.000 0.251 212 I C 2.107 178.192 176.117 -0.054 0.000 1.139 212 I CA 0.745 62.035 61.300 -0.018 0.000 1.438 212 I CB -0.837 37.150 38.000 -0.021 0.000 1.085 212 I HN 0.157 nan 8.210 nan 0.000 0.427 213 I N 0.169 120.691 120.570 -0.080 0.000 2.179 213 I HA -0.324 3.846 4.170 -0.000 0.000 0.242 213 I C 2.628 178.670 176.117 -0.124 0.000 1.088 213 I CA 1.671 62.908 61.300 -0.106 0.000 1.357 213 I CB -1.562 36.375 38.000 -0.104 0.000 1.051 213 I HN 0.203 nan 8.210 nan 0.000 0.409 214 Y N 0.410 120.543 120.300 -0.278 0.000 2.293 214 Y HA -0.300 4.250 4.550 -0.000 0.000 0.291 214 Y C 2.765 178.570 175.900 -0.159 0.000 1.137 214 Y CA 1.393 59.317 58.100 -0.294 0.000 1.202 214 Y CB -0.411 37.743 38.460 -0.510 0.000 0.990 214 Y HN 0.165 nan 8.280 nan 0.000 0.537 215 Y N 0.472 120.671 120.300 -0.168 0.000 2.163 215 Y HA -0.183 4.367 4.550 -0.000 0.000 0.288 215 Y C 2.805 178.466 175.900 -0.399 0.000 1.136 215 Y CA 1.792 59.757 58.100 -0.226 0.000 1.147 215 Y CB -0.956 37.419 38.460 -0.141 0.000 0.987 215 Y HN 0.211 nan 8.280 nan 0.000 0.509 216 S N -0.081 115.228 115.700 -0.651 0.000 2.368 216 S HA -0.195 4.274 4.470 -0.000 0.000 0.224 216 S C 2.034 176.359 174.600 -0.459 0.000 1.029 216 S CA 1.313 58.953 58.200 -0.932 0.000 0.988 216 S CB -1.148 61.574 63.200 -0.797 0.000 0.838 216 S HN 0.380 nan 8.310 nan 0.000 0.462 217 L N 1.801 122.813 121.223 -0.351 0.000 2.013 217 L HA -0.023 4.317 4.340 -0.000 0.000 0.212 217 L C 2.565 179.256 176.870 -0.298 0.000 1.073 217 L CA 1.888 56.568 54.840 -0.267 0.000 0.753 217 L CB -0.601 41.305 42.059 -0.255 0.000 0.890 217 L HN 0.294 nan 8.230 nan 0.000 0.432 218 K N -1.101 119.041 120.400 -0.429 0.000 2.296 218 K HA -0.077 4.243 4.320 -0.000 0.000 0.200 218 K C 1.844 178.270 176.600 -0.289 0.000 1.048 218 K CA 0.592 56.643 56.287 -0.392 0.000 0.966 218 K CB 0.055 32.235 32.500 -0.534 0.000 0.754 218 K HN 0.365 nan 8.250 nan 0.000 0.466 219 E N 0.358 120.374 120.200 -0.307 0.000 2.158 219 E HA -0.066 4.284 4.350 -0.000 0.000 0.191 219 E C 1.928 178.501 176.600 -0.046 0.000 0.982 219 E CA 0.571 56.873 56.400 -0.164 0.000 0.823 219 E CB 0.139 29.731 29.700 -0.179 0.000 0.766 219 E HN 0.060 nan 8.360 nan 0.000 0.468 220 S N 0.279 115.938 115.700 -0.069 0.000 2.368 220 S HA -0.110 4.360 4.470 -0.000 0.000 0.224 220 S C 2.154 176.700 174.600 -0.089 0.000 1.029 220 S CA 1.826 59.998 58.200 -0.046 0.000 0.988 220 S CB -0.098 63.077 63.200 -0.042 0.000 0.838 220 S HN 0.493 nan 8.310 nan 0.000 0.462 221 T N -1.985 112.507 114.554 -0.104 0.000 3.043 221 T HA 0.037 4.387 4.350 -0.000 0.000 0.263 221 T C 1.696 176.348 174.700 -0.080 0.000 1.094 221 T CA 1.320 63.364 62.100 -0.092 0.000 1.127 221 T CB -0.582 68.229 68.868 -0.094 0.000 0.905 221 T HN 0.248 nan 8.240 nan 0.000 0.490 222 T N 1.965 116.455 114.554 -0.106 0.000 2.857 222 T HA 0.001 4.351 4.350 -0.000 0.000 0.266 222 T C 2.333 177.061 174.700 0.046 0.000 1.048 222 T CA 1.343 63.367 62.100 -0.126 0.000 1.139 222 T CB -0.432 68.233 68.868 -0.339 0.000 0.874 222 T HN 0.429 nan 8.240 nan 0.000 0.455 223 S N 0.963 116.696 115.700 0.054 0.000 2.368 223 S HA -0.103 4.367 4.470 -0.000 0.000 0.224 223 S C 2.042 176.542 174.600 -0.166 0.000 1.029 223 S CA 1.151 59.353 58.200 0.004 0.000 0.988 223 S CB -0.231 62.855 63.200 -0.189 0.000 0.838 223 S HN 0.650 nan 8.310 nan 0.000 0.462 224 E N 1.059 121.158 120.200 -0.169 0.000 2.023 224 E HA -0.223 4.127 4.350 -0.000 0.000 0.196 224 E C 1.960 178.512 176.600 -0.080 0.000 1.003 224 E CA 1.244 57.544 56.400 -0.167 0.000 0.809 224 E CB -0.100 29.528 29.700 -0.121 0.000 0.755 224 E HN 0.334 nan 8.360 nan 0.000 0.449 225 Q N 0.120 119.914 119.800 -0.010 0.000 2.297 225 Q HA -0.093 4.247 4.340 -0.000 0.000 0.204 225 Q C 2.420 178.428 176.000 0.014 0.000 0.962 225 Q CA 1.396 57.219 55.803 0.034 0.000 0.879 225 Q CB 0.060 28.850 28.738 0.087 0.000 0.947 225 Q HN 0.400 nan 8.270 nan 0.000 0.462 226 S N 0.526 116.237 115.700 0.017 0.000 2.357 226 S HA -0.021 4.448 4.470 -0.000 0.000 0.221 226 S C 2.183 176.722 174.600 -0.101 0.000 1.031 226 S CA 0.910 58.986 58.200 -0.207 0.000 0.982 226 S CB -0.279 62.914 63.200 -0.013 0.000 0.853 226 S HN 0.315 nan 8.310 nan 0.000 0.458 227 A N 2.332 125.133 122.820 -0.032 0.000 1.902 227 A HA -0.009 4.311 4.320 -0.000 0.000 0.217 227 A C 2.331 179.902 177.584 -0.022 0.000 1.181 227 A CA 1.646 53.683 52.037 -0.001 0.000 0.623 227 A CB -0.781 18.193 19.000 -0.044 0.000 0.818 227 A HN 0.600 nan 8.150 nan 0.000 0.443 228 R N -0.879 119.597 120.500 -0.041 0.000 2.081 228 R HA -0.060 4.280 4.340 -0.000 0.000 0.235 228 R C 2.213 178.497 176.300 -0.026 0.000 1.131 228 R CA 1.721 57.806 56.100 -0.024 0.000 0.960 228 R CB -0.386 29.905 30.300 -0.016 0.000 0.856 228 R HN 0.552 nan 8.270 nan 0.000 0.436 229 M N -0.030 119.541 119.600 -0.049 0.000 2.106 229 M HA -0.205 4.275 4.480 -0.000 0.000 0.259 229 M C 1.443 177.711 176.300 -0.054 0.000 1.068 229 M CA 2.300 57.563 55.300 -0.061 0.000 1.100 229 M CB -0.104 32.419 32.600 -0.129 0.000 1.351 229 M HN 0.264 nan 8.290 nan 0.000 0.404 230 T N 0.606 115.127 114.554 -0.056 0.000 2.770 230 T HA -0.020 4.330 4.350 -0.000 0.000 0.263 230 T C 1.799 176.488 174.700 -0.018 0.000 1.039 230 T CA 1.395 63.473 62.100 -0.037 0.000 1.142 230 T CB -0.520 68.331 68.868 -0.028 0.000 0.868 230 T HN 0.575 nan 8.240 nan 0.000 0.435 231 A N 2.110 124.925 122.820 -0.008 0.000 1.892 231 A HA -0.135 4.185 4.320 -0.000 0.000 0.218 231 A C 2.297 179.879 177.584 -0.003 0.000 1.188 231 A CA 1.668 53.705 52.037 -0.000 0.000 0.631 231 A CB -0.621 18.384 19.000 0.007 0.000 0.822 231 A HN 0.305 nan 8.150 nan 0.000 0.447 232 M N -0.736 118.861 119.600 -0.006 0.000 2.254 232 M HA -0.074 4.406 4.480 -0.000 0.000 0.265 232 M C 1.712 178.008 176.300 -0.007 0.000 1.066 232 M CA 1.641 56.938 55.300 -0.004 0.000 1.123 232 M CB -1.532 31.066 32.600 -0.003 0.000 1.388 232 M HN 0.565 nan 8.290 nan 0.000 0.425 233 D N 0.873 121.266 120.400 -0.011 0.000 2.104 233 D HA -0.184 4.455 4.640 -0.000 0.000 0.194 233 D C 1.606 177.900 176.300 -0.009 0.000 0.994 233 D CA 1.474 55.467 54.000 -0.012 0.000 0.830 233 D CB 0.059 40.848 40.800 -0.018 0.000 0.959 233 D HN 0.215 nan 8.370 nan 0.000 0.452 234 N N -0.084 118.610 118.700 -0.009 0.000 2.142 234 N HA -0.056 4.684 4.740 -0.000 0.000 0.186 234 N C 1.667 177.174 175.510 -0.004 0.000 1.023 234 N CA 1.335 54.381 53.050 -0.007 0.000 0.852 234 N CB -0.646 37.837 38.487 -0.007 0.000 0.998 234 N HN 0.286 nan 8.380 nan 0.000 0.424 235 A N 0.273 123.091 122.820 -0.003 0.000 1.877 235 A HA -0.121 4.199 4.320 -0.000 0.000 0.216 235 A C 2.465 180.048 177.584 -0.002 0.000 1.186 235 A CA 1.942 53.978 52.037 -0.001 0.000 0.620 235 A CB -0.986 18.014 19.000 0.001 0.000 0.822 235 A HN 0.311 nan 8.150 nan 0.000 0.443 236 S N -0.642 115.056 115.700 -0.003 0.000 2.368 236 S HA -0.181 4.289 4.470 -0.000 0.000 0.225 236 S C 2.049 176.647 174.600 -0.004 0.000 1.030 236 S CA 1.855 60.052 58.200 -0.004 0.000 0.999 236 S CB -0.291 62.907 63.200 -0.004 0.000 0.844 236 S HN 0.598 nan 8.310 nan 0.000 0.459 237 K N 0.603 121.000 120.400 -0.004 0.000 2.025 237 K HA -0.016 4.304 4.320 -0.000 0.000 0.207 237 K C 2.024 178.622 176.600 -0.004 0.000 1.049 237 K CA 1.415 57.699 56.287 -0.004 0.000 0.933 237 K CB -0.283 32.214 32.500 -0.005 0.000 0.714 237 K HN 0.277 nan 8.250 nan 0.000 0.438 238 N N 1.208 119.906 118.700 -0.003 0.000 2.036 238 N HA -0.202 4.538 4.740 -0.000 0.000 0.195 238 N C 1.701 177.210 175.510 -0.002 0.000 1.037 238 N CA 1.738 54.787 53.050 -0.002 0.000 0.855 238 N CB -0.523 37.963 38.487 -0.002 0.000 1.033 238 N HN 0.209 nan 8.380 nan 0.000 0.423 239 A N -0.147 122.672 122.820 -0.003 0.000 1.902 239 A HA -0.127 4.193 4.320 -0.000 0.000 0.217 239 A C 2.460 180.042 177.584 -0.005 0.000 1.181 239 A CA 1.997 54.032 52.037 -0.003 0.000 0.623 239 A CB -1.043 17.955 19.000 -0.004 0.000 0.818 239 A HN 0.312 nan 8.150 nan 0.000 0.443 240 S N -0.725 114.972 115.700 -0.005 0.000 2.356 240 S HA -0.190 4.280 4.470 -0.000 0.000 0.223 240 S C 1.937 176.535 174.600 -0.004 0.000 1.032 240 S CA 1.630 59.826 58.200 -0.005 0.000 1.005 240 S CB -0.363 62.834 63.200 -0.005 0.000 0.867 240 S HN 0.654 nan 8.310 nan 0.000 0.449 241 E N 0.231 120.429 120.200 -0.002 0.000 2.085 241 E HA -0.208 4.142 4.350 -0.000 0.000 0.194 241 E C 2.065 178.666 176.600 0.002 0.000 0.994 241 E CA 1.393 57.793 56.400 -0.000 0.000 0.801 241 E CB -0.213 29.487 29.700 -0.000 0.000 0.743 241 E HN 0.537 nan 8.360 nan 0.000 0.453 242 M N 0.442 120.042 119.600 0.001 0.000 2.296 242 M HA -0.129 4.351 4.480 -0.000 0.000 0.265 242 M C 1.954 178.256 176.300 0.002 0.000 1.064 242 M CA 1.145 56.447 55.300 0.003 0.000 1.109 242 M CB 0.086 32.688 32.600 0.002 0.000 1.396 242 M HN 0.081 nan 8.290 nan 0.000 0.430 243 I N 0.254 120.823 120.570 -0.003 0.000 2.202 243 I HA -0.323 3.846 4.170 -0.000 0.000 0.242 243 I C 1.751 177.866 176.117 -0.003 0.000 1.091 243 I CA 1.211 62.505 61.300 -0.009 0.000 1.368 243 I CB -0.660 37.331 38.000 -0.016 0.000 1.058 243 I HN 0.264 nan 8.210 nan 0.000 0.410 244 D N 1.011 121.411 120.400 0.001 0.000 2.092 244 D HA -0.243 4.397 4.640 -0.000 0.000 0.193 244 D C 2.025 178.335 176.300 0.017 0.000 0.994 244 D CA 1.360 55.364 54.000 0.007 0.000 0.828 244 D CB -0.388 40.416 40.800 0.006 0.000 0.963 244 D HN 0.211 nan 8.370 nan 0.000 0.450 245 K N 0.379 120.789 120.400 0.016 0.000 2.074 245 K HA -0.108 4.212 4.320 -0.000 0.000 0.209 245 K C 2.167 178.787 176.600 0.034 0.000 1.048 245 K CA 0.928 57.228 56.287 0.022 0.000 0.926 245 K CB -0.169 32.340 32.500 0.016 0.000 0.713 245 K HN 0.100 nan 8.250 nan 0.000 0.444 246 L N -0.264 120.980 121.223 0.034 0.000 2.179 246 L HA -0.082 4.257 4.340 -0.000 0.000 0.208 246 L C 2.155 179.077 176.870 0.088 0.000 1.096 246 L CA 1.016 55.889 54.840 0.055 0.000 0.779 246 L CB -0.297 41.786 42.059 0.040 0.000 0.922 246 L HN 0.255 nan 8.230 nan 0.000 0.443 247 T N 0.423 115.010 114.554 0.056 0.000 2.788 247 T HA -0.123 4.227 4.350 -0.000 0.000 0.268 247 T C 1.968 176.745 174.700 0.129 0.000 1.044 247 T CA 1.110 63.253 62.100 0.072 0.000 1.139 247 T CB -0.123 68.755 68.868 0.017 0.000 0.867 247 T HN 0.183 nan 8.240 nan 0.000 0.454 248 L N 0.644 121.918 121.223 0.083 0.000 2.027 248 L HA -0.099 4.241 4.340 -0.000 0.000 0.206 248 L C 2.955 179.873 176.870 0.080 0.000 1.074 248 L CA 1.215 56.098 54.840 0.072 0.000 0.745 248 L CB -1.261 40.824 42.059 0.043 0.000 0.898 248 L HN 0.249 nan 8.230 nan 0.000 0.433 249 T N 0.152 114.754 114.554 0.080 0.000 2.635 249 T HA -0.274 4.076 4.350 -0.000 0.000 0.267 249 T C 1.631 176.386 174.700 0.090 0.000 1.040 249 T CA 1.842 63.984 62.100 0.070 0.000 1.156 249 T CB -0.521 68.386 68.868 0.065 0.000 0.863 249 T HN 0.229 nan 8.240 nan 0.000 0.430 250 F N 2.828 122.778 119.950 -0.000 0.000 2.087 250 F HA -0.232 4.295 4.527 -0.000 0.000 0.299 250 F C 2.071 177.870 175.800 -0.000 0.000 1.100 250 F CA 1.490 59.490 58.000 -0.000 0.000 1.226 250 F CB -0.369 38.631 39.000 -0.000 0.000 0.983 250 F HN 0.072 nan 8.300 nan 0.000 0.479 251 N N 0.129 118.897 118.700 0.114 0.000 2.354 251 N HA -0.053 4.687 4.740 -0.000 0.000 0.179 251 N C 1.938 177.414 175.510 -0.057 0.000 1.021 251 N CA 0.808 53.869 53.050 0.018 0.000 0.887 251 N CB -0.327 38.234 38.487 0.124 0.000 0.974 251 N HN 0.378 nan 8.380 nan 0.000 0.437 252 R N -0.020 120.460 120.500 -0.033 0.000 2.092 252 R HA 0.016 4.355 4.340 -0.000 0.000 0.231 252 R C 1.722 177.971 176.300 -0.084 0.000 1.119 252 R CA 1.325 57.400 56.100 -0.042 0.000 0.970 252 R CB -0.265 30.025 30.300 -0.017 0.000 0.864 252 R HN 0.186 nan 8.270 nan 0.000 0.440 253 T N 0.471 114.949 114.554 -0.127 0.000 2.812 253 T HA -0.101 4.249 4.350 -0.000 0.000 0.264 253 T C 1.751 176.316 174.700 -0.225 0.000 1.042 253 T CA 0.871 62.875 62.100 -0.160 0.000 1.140 253 T CB -0.102 68.668 68.868 -0.163 0.000 0.870 253 T HN 0.265 nan 8.240 nan 0.000 0.445 254 R N 1.036 121.324 120.500 -0.353 0.000 2.073 254 R HA -0.108 4.232 4.340 -0.000 0.000 0.234 254 R C 2.394 178.589 176.300 -0.176 0.000 1.134 254 R CA 1.508 57.391 56.100 -0.361 0.000 0.952 254 R CB -0.184 29.819 30.300 -0.496 0.000 0.850 254 R HN 0.469 nan 8.270 nan 0.000 0.433 255 Q N -0.376 119.349 119.800 -0.124 0.000 2.084 255 Q HA -0.116 4.224 4.340 -0.000 0.000 0.202 255 Q C 2.164 178.127 176.000 -0.063 0.000 0.978 255 Q CA 1.610 57.371 55.803 -0.071 0.000 0.844 255 Q CB -0.097 28.614 28.738 -0.046 0.000 0.898 255 Q HN 0.452 nan 8.270 nan 0.000 0.426 256 A N 0.343 123.121 122.820 -0.069 0.000 1.877 256 A HA -0.154 4.166 4.320 -0.000 0.000 0.216 256 A C 2.337 179.887 177.584 -0.056 0.000 1.186 256 A CA 1.395 53.399 52.037 -0.055 0.000 0.620 256 A CB -0.872 18.096 19.000 -0.053 0.000 0.822 256 A HN 0.217 nan 8.150 nan 0.000 0.443 257 V N 0.397 120.267 119.914 -0.075 0.000 2.282 257 V HA -0.324 3.795 4.120 -0.000 0.000 0.249 257 V C 2.456 178.520 176.094 -0.050 0.000 1.057 257 V CA 2.275 64.535 62.300 -0.065 0.000 1.032 257 V CB -0.683 31.089 31.823 -0.085 0.000 0.645 257 V HN 0.586 nan 8.190 nan 0.000 0.447 258 I N -0.398 120.140 120.570 -0.053 0.000 2.142 258 I HA -0.252 3.918 4.170 -0.000 0.000 0.240 258 I C 2.545 178.644 176.117 -0.029 0.000 1.078 258 I CA 2.037 63.315 61.300 -0.037 0.000 1.343 258 I CB -0.824 37.154 38.000 -0.035 0.000 1.046 258 I HN 0.331 nan 8.210 nan 0.000 0.405 259 T N 0.709 115.245 114.554 -0.030 0.000 2.652 259 T HA -0.263 4.086 4.350 -0.000 0.000 0.267 259 T C 1.921 176.608 174.700 -0.021 0.000 1.039 259 T CA 1.729 63.815 62.100 -0.023 0.000 1.153 259 T CB -0.299 68.555 68.868 -0.023 0.000 0.863 259 T HN 0.315 nan 8.240 nan 0.000 0.428 260 K N 1.141 121.526 120.400 -0.024 0.000 2.074 260 K HA -0.245 4.074 4.320 -0.000 0.000 0.209 260 K C 2.339 178.929 176.600 -0.018 0.000 1.048 260 K CA 2.023 58.298 56.287 -0.021 0.000 0.926 260 K CB -0.181 32.305 32.500 -0.024 0.000 0.713 260 K HN 0.496 nan 8.250 nan 0.000 0.444 261 E N 0.121 120.309 120.200 -0.020 0.000 2.110 261 E HA -0.207 4.142 4.350 -0.000 0.000 0.193 261 E C 1.979 178.572 176.600 -0.013 0.000 0.988 261 E CA 0.964 57.355 56.400 -0.016 0.000 0.804 261 E CB -0.031 29.658 29.700 -0.018 0.000 0.745 261 E HN 0.277 nan 8.360 nan 0.000 0.458 262 L N 0.789 122.004 121.223 -0.013 0.000 2.131 262 L HA 0.050 4.390 4.340 -0.000 0.000 0.206 262 L C 2.022 178.886 176.870 -0.009 0.000 1.087 262 L CA 1.262 56.095 54.840 -0.010 0.000 0.767 262 L CB -0.373 41.679 42.059 -0.011 0.000 0.917 262 L HN 0.274 nan 8.230 nan 0.000 0.441 263 I N -0.616 119.948 120.570 -0.010 0.000 2.315 263 I HA -0.281 3.889 4.170 -0.000 0.000 0.248 263 I C 2.257 178.369 176.117 -0.008 0.000 1.117 263 I CA 1.014 62.308 61.300 -0.009 0.000 1.404 263 I CB -0.175 37.819 38.000 -0.010 0.000 1.071 263 I HN 0.319 nan 8.210 nan 0.000 0.419 264 E N 0.961 121.155 120.200 -0.009 0.000 2.085 264 E HA -0.225 4.125 4.350 -0.000 0.000 0.194 264 E C 2.209 178.805 176.600 -0.006 0.000 0.994 264 E CA 1.384 57.779 56.400 -0.008 0.000 0.801 264 E CB -0.054 29.641 29.700 -0.008 0.000 0.743 264 E HN 0.481 nan 8.360 nan 0.000 0.453 265 I N 0.370 120.936 120.570 -0.007 0.000 2.286 265 I HA -0.233 3.937 4.170 -0.000 0.000 0.245 265 I C 2.013 178.128 176.117 -0.005 0.000 1.104 265 I CA 0.431 61.728 61.300 -0.005 0.000 1.397 265 I CB -0.108 37.888 38.000 -0.005 0.000 1.072 265 I HN 0.137 nan 8.210 nan 0.000 0.417 266 I N 0.598 121.165 120.570 -0.005 0.000 2.142 266 I HA -0.236 3.934 4.170 -0.000 0.000 0.240 266 I C 2.703 178.818 176.117 -0.004 0.000 1.078 266 I CA 1.485 62.782 61.300 -0.005 0.000 1.343 266 I CB -1.214 36.783 38.000 -0.005 0.000 1.046 266 I HN 0.129 nan 8.210 nan 0.000 0.405 267 S N 0.819 116.516 115.700 -0.005 0.000 2.383 267 S HA -0.155 4.315 4.470 -0.000 0.000 0.229 267 S C 2.134 176.732 174.600 -0.004 0.000 1.030 267 S CA 1.304 59.502 58.200 -0.004 0.000 1.002 267 S CB -0.845 62.352 63.200 -0.005 0.000 0.829 267 S HN 0.627 nan 8.310 nan 0.000 0.467 268 G N 1.133 109.930 108.800 -0.004 0.000 2.418 268 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.217 268 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.217 268 G C 1.511 176.409 174.900 -0.003 0.000 1.158 268 G CA 0.874 45.972 45.100 -0.003 0.000 0.771 268 G HN 0.593 nan 8.290 nan 0.000 0.545 269 A N 0.964 123.782 122.820 -0.003 0.000 1.898 269 A HA 0.451 4.771 4.320 -0.000 0.000 0.214 269 A C 2.759 180.341 177.584 -0.002 0.000 1.183 269 A CA 1.873 53.909 52.037 -0.003 0.000 0.622 269 A CB -0.649 18.349 19.000 -0.003 0.000 0.824 269 A HN 0.693 nan 8.150 nan 0.000 0.444 270 A N -0.183 122.635 122.820 -0.003 0.000 1.969 270 A HA 0.266 4.586 4.320 -0.000 0.000 0.218 270 A C 2.287 179.870 177.584 -0.002 0.000 1.169 270 A CA 1.630 53.665 52.037 -0.003 0.000 0.635 270 A CB -0.733 18.265 19.000 -0.003 0.000 0.810 270 A HN 1.014 nan 8.150 nan 0.000 0.445 271 A N -0.679 122.139 122.820 -0.003 0.000 2.209 271 A HA 0.365 4.685 4.320 -0.000 0.000 0.212 271 A C 1.091 178.673 177.584 -0.002 0.000 1.158 271 A CA 0.061 52.097 52.037 -0.002 0.000 0.742 271 A CB -0.468 18.530 19.000 -0.003 0.000 0.790 271 A HN 0.467 nan 8.150 nan 0.000 0.472 272 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