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 2cyy_1_A DATA FIRST_RESID 2 DATA SEQUENCE RVPLDEIDKK IIKILQNDGK APLREISKIT GLAESTIHER IRKLRESGVI DATA SEQUENCE KKFTAIIDPE ALGYSXLAFI LVKVKAGKYS EVASNLAKYP EIVEVYETTG DATA SEQUENCE DYDXVVKIRT KNSEELNNFL DLIGSIPGVE GTHTXIVLKT HKETTELPIK 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.300 176.300 -0.001 0.000 0.893 2 R CA 0.000 56.100 56.100 -0.001 0.000 0.921 2 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 3 V N 2.772 122.686 119.914 -0.001 0.000 2.407 3 V HA 0.341 4.461 4.120 -0.001 0.000 0.278 3 V C -1.678 174.416 176.094 -0.001 0.000 1.037 3 V CA -1.450 60.850 62.300 -0.000 0.000 0.900 3 V CB 1.148 32.972 31.823 0.001 0.000 0.983 3 V HN 0.577 nan 8.190 nan 0.000 0.459 4 P HA 0.163 nan 4.420 nan 0.000 0.266 4 P C -0.438 176.861 177.300 -0.001 0.000 1.193 4 P CA -0.069 63.031 63.100 -0.001 0.000 0.770 4 P CB 0.387 32.087 31.700 -0.001 0.000 0.836 5 L N 2.091 123.313 121.223 -0.002 0.000 2.418 5 L HA 0.237 4.576 4.340 -0.001 0.000 0.265 5 L C 0.845 177.715 176.870 0.001 0.000 1.143 5 L CA -0.755 54.085 54.840 -0.001 0.000 0.809 5 L CB 0.324 42.382 42.059 -0.003 0.000 1.124 5 L HN 0.486 nan 8.230 nan 0.000 0.456 6 D N -0.386 120.015 120.400 0.003 0.000 2.377 6 D HA 0.049 4.688 4.640 -0.001 0.000 0.245 6 D C 0.661 176.963 176.300 0.004 0.000 1.196 6 D CA -0.535 53.467 54.000 0.004 0.000 0.962 6 D CB 0.608 41.411 40.800 0.005 0.000 1.127 6 D HN 0.509 nan 8.370 nan 0.000 0.471 7 E N -0.300 119.903 120.200 0.004 0.000 2.097 7 E HA -0.192 4.158 4.350 -0.001 0.000 0.196 7 E C 2.013 178.616 176.600 0.006 0.000 1.000 7 E CA 1.009 57.411 56.400 0.004 0.000 0.804 7 E CB -0.242 29.460 29.700 0.005 0.000 0.740 7 E HN 0.506 nan 8.360 nan 0.000 0.454 8 I N 1.637 122.212 120.570 0.008 0.000 2.127 8 I HA -0.292 3.877 4.170 -0.001 0.000 0.241 8 I C 2.015 178.139 176.117 0.011 0.000 1.075 8 I CA 1.218 62.525 61.300 0.011 0.000 1.334 8 I CB -0.316 37.691 38.000 0.012 0.000 1.040 8 I HN 0.051 nan 8.210 nan 0.000 0.405 9 D N 0.967 121.372 120.400 0.009 0.000 2.144 9 D HA -0.156 4.483 4.640 -0.001 0.000 0.199 9 D C 2.169 178.472 176.300 0.004 0.000 0.984 9 D CA 1.235 55.240 54.000 0.008 0.000 0.834 9 D CB -0.154 40.648 40.800 0.005 0.000 0.955 9 D HN 0.359 nan 8.370 nan 0.000 0.465 10 K N 0.506 120.907 120.400 0.002 0.000 2.148 10 K HA -0.090 4.229 4.320 -0.001 0.000 0.204 10 K C 2.047 178.649 176.600 0.003 0.000 1.050 10 K CA 0.551 56.838 56.287 -0.000 0.000 0.942 10 K CB 0.155 32.654 32.500 -0.001 0.000 0.724 10 K HN -0.107 nan 8.250 nan 0.000 0.446 11 K N 1.549 121.953 120.400 0.006 0.000 2.057 11 K HA -0.043 4.276 4.320 -0.001 0.000 0.206 11 K C 1.922 178.530 176.600 0.013 0.000 1.050 11 K CA 1.228 57.520 56.287 0.009 0.000 0.935 11 K CB -0.194 32.312 32.500 0.011 0.000 0.715 11 K HN 0.136 nan 8.250 nan 0.000 0.439 12 I N 0.571 121.150 120.570 0.015 0.000 2.202 12 I HA -0.264 3.905 4.170 -0.001 0.000 0.242 12 I C 2.281 178.410 176.117 0.021 0.000 1.091 12 I CA 0.932 62.245 61.300 0.023 0.000 1.368 12 I CB -0.220 37.796 38.000 0.027 0.000 1.058 12 I HN 0.041 nan 8.210 nan 0.000 0.410 13 I N 0.820 121.394 120.570 0.008 0.000 2.208 13 I HA -0.342 3.827 4.170 -0.001 0.000 0.245 13 I C 2.645 178.759 176.117 -0.005 0.000 1.097 13 I CA 1.485 62.781 61.300 -0.007 0.000 1.363 13 I CB -0.416 37.572 38.000 -0.019 0.000 1.051 13 I HN 0.217 nan 8.210 nan 0.000 0.413 14 K N 1.454 121.855 120.400 0.001 0.000 2.063 14 K HA -0.190 4.129 4.320 -0.001 0.000 0.208 14 K C 2.090 178.697 176.600 0.011 0.000 1.048 14 K CA 1.586 57.874 56.287 0.003 0.000 0.928 14 K CB -0.074 32.428 32.500 0.005 0.000 0.713 14 K HN 0.276 nan 8.250 nan 0.000 0.442 15 I N 0.909 121.490 120.570 0.018 0.000 2.252 15 I HA -0.258 3.911 4.170 -0.001 0.000 0.245 15 I C 2.085 178.226 176.117 0.040 0.000 1.102 15 I CA 0.928 62.244 61.300 0.027 0.000 1.385 15 I CB -0.137 37.881 38.000 0.031 0.000 1.064 15 I HN 0.176 nan 8.210 nan 0.000 0.414 16 L N -0.025 121.228 121.223 0.049 0.000 2.201 16 L HA -0.184 4.156 4.340 -0.001 0.000 0.212 16 L C 2.551 179.447 176.870 0.043 0.000 1.105 16 L CA 1.108 55.998 54.840 0.083 0.000 0.775 16 L CB -0.508 41.618 42.059 0.112 0.000 0.913 16 L HN 0.332 nan 8.230 nan 0.000 0.440 17 Q N -0.171 119.633 119.800 0.005 0.000 2.083 17 Q HA -0.209 4.130 4.340 -0.001 0.000 0.198 17 Q C 1.909 177.915 176.000 0.010 0.000 0.969 17 Q CA 1.687 57.484 55.803 -0.010 0.000 0.838 17 Q CB -0.071 28.656 28.738 -0.018 0.000 0.900 17 Q HN 0.459 nan 8.270 nan 0.000 0.436 18 N N 0.514 119.225 118.700 0.018 0.000 2.188 18 N HA -0.133 4.606 4.740 -0.001 0.000 0.184 18 N C -0.488 175.040 175.510 0.031 0.000 1.018 18 N CA 1.178 54.241 53.050 0.021 0.000 0.858 18 N CB 0.363 38.861 38.487 0.019 0.000 0.989 18 N HN -0.010 nan 8.380 nan 0.000 0.426 19 D N -1.799 118.627 120.400 0.044 0.000 2.365 19 D HA 0.274 4.914 4.640 -0.001 0.000 0.235 19 D C 0.606 176.959 176.300 0.090 0.000 1.368 19 D CA -0.343 53.690 54.000 0.055 0.000 1.001 19 D CB 0.750 41.575 40.800 0.041 0.000 1.364 19 D HN 0.179 nan 8.370 nan 0.000 0.577 20 G N 2.585 111.461 108.800 0.126 0.000 2.498 20 G HA2 -0.183 3.777 3.960 -0.001 0.000 0.219 20 G HA3 -0.183 3.777 3.960 -0.001 0.000 0.219 20 G C 1.064 176.057 174.900 0.155 0.000 1.119 20 G CA 0.365 45.612 45.100 0.244 0.000 0.766 20 G HN 0.396 nan 8.290 nan 0.000 0.552 21 K N 0.465 120.906 120.400 0.068 0.000 2.397 21 K HA 0.387 4.706 4.320 -0.001 0.000 0.202 21 K C 0.854 177.459 176.600 0.009 0.000 1.022 21 K CA -0.269 56.021 56.287 0.005 0.000 1.141 21 K CB 0.707 33.207 32.500 0.000 0.000 0.857 21 K HN 0.229 nan 8.250 nan 0.000 0.514 22 A N 3.207 126.046 122.820 0.033 0.000 2.566 22 A HA 0.097 4.417 4.320 -0.001 0.000 0.245 22 A C -2.276 175.317 177.584 0.015 0.000 1.056 22 A CA -0.715 51.338 52.037 0.028 0.000 0.757 22 A CB -0.361 18.663 19.000 0.040 0.000 0.979 22 A HN 0.019 nan 8.150 nan 0.000 0.508 23 P HA 0.093 nan 4.420 nan 0.000 0.268 23 P C 0.903 178.213 177.300 0.016 0.000 1.205 23 P CA -0.296 62.809 63.100 0.008 0.000 0.771 23 P CB 0.472 32.177 31.700 0.008 0.000 0.858 24 L N 2.149 123.384 121.223 0.021 0.000 2.187 24 L HA -0.220 4.119 4.340 -0.001 0.000 0.213 24 L C 2.497 179.382 176.870 0.026 0.000 1.100 24 L CA 1.549 56.408 54.840 0.032 0.000 0.765 24 L CB -0.568 41.520 42.059 0.048 0.000 0.904 24 L HN 0.494 nan 8.230 nan 0.000 0.437 25 R N -0.458 120.053 120.500 0.019 0.000 2.090 25 R HA -0.116 4.224 4.340 -0.001 0.000 0.228 25 R C 1.805 178.114 176.300 0.015 0.000 1.110 25 R CA 0.960 57.069 56.100 0.015 0.000 0.973 25 R CB -0.379 29.927 30.300 0.011 0.000 0.869 25 R HN 0.247 nan 8.270 nan 0.000 0.440 26 E N 1.461 121.670 120.200 0.016 0.000 2.072 26 E HA -0.075 4.274 4.350 -0.001 0.000 0.191 26 E C 2.186 178.797 176.600 0.018 0.000 0.985 26 E CA 1.122 57.531 56.400 0.016 0.000 0.801 26 E CB -0.173 29.537 29.700 0.016 0.000 0.750 26 E HN 0.464 nan 8.360 nan 0.000 0.452 27 I N 0.895 121.478 120.570 0.022 0.000 2.361 27 I HA -0.220 3.950 4.170 -0.001 0.000 0.251 27 I C 2.608 178.738 176.117 0.023 0.000 1.133 27 I CA 0.755 62.070 61.300 0.025 0.000 1.413 27 I CB -0.278 37.741 38.000 0.031 0.000 1.073 27 I HN 0.012 nan 8.210 nan 0.000 0.424 28 S N 1.792 117.506 115.700 0.022 0.000 2.356 28 S HA -0.202 4.268 4.470 -0.001 0.000 0.223 28 S C 1.742 176.351 174.600 0.016 0.000 1.032 28 S CA 1.412 59.624 58.200 0.020 0.000 1.005 28 S CB -0.208 63.003 63.200 0.019 0.000 0.867 28 S HN 0.539 nan 8.310 nan 0.000 0.449 29 K N 0.227 120.635 120.400 0.014 0.000 2.743 29 K HA 0.114 4.434 4.320 -0.001 0.000 0.219 29 K C 0.664 177.271 176.600 0.012 0.000 1.003 29 K CA 0.301 56.595 56.287 0.012 0.000 1.156 29 K CB -0.020 32.486 32.500 0.010 0.000 0.932 29 K HN 0.329 nan 8.250 nan 0.000 0.490 30 I N -0.907 119.671 120.570 0.013 0.000 3.663 30 I HA -0.101 4.069 4.170 -0.001 0.000 0.263 30 I C 1.936 178.061 176.117 0.013 0.000 1.104 30 I CA 0.392 61.700 61.300 0.013 0.000 1.426 30 I CB -0.471 37.537 38.000 0.014 0.000 1.771 30 I HN 0.268 nan 8.210 nan 0.000 0.402 31 T N 0.748 115.312 114.554 0.015 0.000 2.977 31 T HA -0.028 4.322 4.350 -0.001 0.000 0.271 31 T C 1.469 176.177 174.700 0.014 0.000 1.105 31 T CA 1.620 63.729 62.100 0.016 0.000 1.116 31 T CB -0.451 68.428 68.868 0.019 0.000 0.878 31 T HN 0.676 nan 8.240 nan 0.000 0.509 32 G N 0.529 109.337 108.800 0.013 0.000 2.166 32 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.260 32 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.260 32 G C 0.012 174.920 174.900 0.013 0.000 0.986 32 G CA 0.689 45.796 45.100 0.012 0.000 0.683 32 G HN 0.605 nan 8.290 nan 0.000 0.527 33 L N -0.314 120.918 121.223 0.016 0.000 2.332 33 L HA 0.810 5.150 4.340 -0.001 0.000 0.269 33 L C 0.996 177.878 176.870 0.019 0.000 1.016 33 L CA -0.824 54.026 54.840 0.018 0.000 0.809 33 L CB 1.655 43.727 42.059 0.021 0.000 1.280 33 L HN 0.222 nan 8.230 nan 0.000 0.447 34 A N 0.350 123.181 122.820 0.019 0.000 2.425 34 A HA 0.160 4.479 4.320 -0.001 0.000 0.249 34 A C 0.990 178.590 177.584 0.028 0.000 1.084 34 A CA -0.218 51.830 52.037 0.018 0.000 0.781 34 A CB 0.177 19.185 19.000 0.013 0.000 1.019 34 A HN 0.929 nan 8.150 nan 0.000 0.490 35 E N 1.323 121.539 120.200 0.027 0.000 2.147 35 E HA -0.260 4.089 4.350 -0.001 0.000 0.199 35 E C 2.140 178.777 176.600 0.061 0.000 1.005 35 E CA 1.866 58.291 56.400 0.042 0.000 0.810 35 E CB -0.189 29.528 29.700 0.029 0.000 0.736 35 E HN 0.914 nan 8.360 nan 0.000 0.460 36 S N 0.225 115.943 115.700 0.029 0.000 2.402 36 S HA -0.129 4.341 4.470 -0.001 0.000 0.229 36 S C 2.080 176.717 174.600 0.060 0.000 1.021 36 S CA 1.455 59.667 58.200 0.019 0.000 0.974 36 S CB -0.378 62.815 63.200 -0.013 0.000 0.800 36 S HN 0.118 nan 8.310 nan 0.000 0.484 37 T N 2.828 117.412 114.554 0.051 0.000 2.770 37 T HA 0.193 4.542 4.350 -0.001 0.000 0.263 37 T C 1.772 176.512 174.700 0.067 0.000 1.039 37 T CA 1.289 63.420 62.100 0.051 0.000 1.142 37 T CB -0.436 68.452 68.868 0.034 0.000 0.868 37 T HN 0.372 nan 8.240 nan 0.000 0.435 38 I N 0.806 121.417 120.570 0.069 0.000 2.127 38 I HA -0.241 3.929 4.170 -0.001 0.000 0.241 38 I C 2.659 178.827 176.117 0.085 0.000 1.075 38 I CA 1.518 62.857 61.300 0.066 0.000 1.334 38 I CB -0.560 37.475 38.000 0.059 0.000 1.040 38 I HN 0.358 nan 8.210 nan 0.000 0.405 39 H N 1.143 120.222 119.070 0.015 0.000 2.353 39 H HA -0.241 4.314 4.556 -0.001 0.000 0.298 39 H C 2.035 177.373 175.328 0.018 0.000 1.103 39 H CA 2.263 58.319 56.048 0.013 0.000 1.293 39 H CB 0.091 29.855 29.762 0.003 0.000 1.372 39 H HN 0.301 nan 8.280 nan 0.000 0.501 40 E N 0.543 120.877 120.200 0.224 0.000 2.072 40 E HA -0.103 4.246 4.350 -0.001 0.000 0.191 40 E C 2.495 179.133 176.600 0.062 0.000 0.985 40 E CA 0.743 57.235 56.400 0.153 0.000 0.801 40 E CB -0.046 29.720 29.700 0.109 0.000 0.750 40 E HN 0.254 nan 8.360 nan 0.000 0.452 41 R N 0.240 120.769 120.500 0.048 0.000 2.080 41 R HA -0.104 4.236 4.340 -0.001 0.000 0.236 41 R C 2.544 178.852 176.300 0.013 0.000 1.137 41 R CA 1.599 57.716 56.100 0.028 0.000 0.943 41 R CB -0.929 29.389 30.300 0.029 0.000 0.846 41 R HN 0.361 nan 8.270 nan 0.000 0.431 42 I N 0.296 120.864 120.570 -0.003 0.000 2.264 42 I HA -0.279 3.890 4.170 -0.001 0.000 0.248 42 I C 2.832 178.938 176.117 -0.018 0.000 1.111 42 I CA 1.126 62.423 61.300 -0.004 0.000 1.382 42 I CB -0.371 37.614 38.000 -0.026 0.000 1.060 42 I HN 0.183 nan 8.210 nan 0.000 0.418 43 R N 1.594 122.052 120.500 -0.069 0.000 2.091 43 R HA -0.192 4.147 4.340 -0.001 0.000 0.238 43 R C 2.209 178.513 176.300 0.006 0.000 1.136 43 R CA 1.598 57.673 56.100 -0.042 0.000 0.959 43 R CB -0.016 30.275 30.300 -0.015 0.000 0.856 43 R HN 0.327 nan 8.270 nan 0.000 0.437 44 K N 0.118 120.526 120.400 0.013 0.000 2.155 44 K HA -0.055 4.264 4.320 -0.001 0.000 0.203 44 K C 2.103 178.710 176.600 0.012 0.000 1.052 44 K CA 0.924 57.221 56.287 0.016 0.000 0.948 44 K CB 0.000 32.511 32.500 0.018 0.000 0.728 44 K HN 0.221 nan 8.250 nan 0.000 0.448 45 L N 0.543 121.773 121.223 0.011 0.000 2.141 45 L HA -0.135 4.204 4.340 -0.001 0.000 0.209 45 L C 2.370 179.242 176.870 0.004 0.000 1.094 45 L CA 1.175 56.017 54.840 0.004 0.000 0.763 45 L CB -0.259 41.801 42.059 0.002 0.000 0.908 45 L HN 0.130 nan 8.230 nan 0.000 0.437 46 R N -0.322 120.192 120.500 0.024 0.000 2.093 46 R HA -0.139 4.200 4.340 -0.001 0.000 0.224 46 R C 2.154 178.467 176.300 0.023 0.000 1.101 46 R CA 1.004 57.126 56.100 0.036 0.000 0.979 46 R CB -0.165 30.188 30.300 0.089 0.000 0.877 46 R HN 0.382 nan 8.270 nan 0.000 0.441 47 E N 1.028 121.240 120.200 0.020 0.000 2.047 47 E HA -0.163 4.187 4.350 -0.001 0.000 0.191 47 E C 1.770 178.376 176.600 0.010 0.000 0.987 47 E CA 1.678 58.088 56.400 0.016 0.000 0.799 47 E CB 0.104 29.814 29.700 0.017 0.000 0.752 47 E HN 0.297 nan 8.360 nan 0.000 0.449 48 S N -1.211 114.493 115.700 0.007 0.000 2.453 48 S HA 0.071 4.540 4.470 -0.001 0.000 0.231 48 S C 1.644 176.243 174.600 -0.002 0.000 1.005 48 S CA 0.886 59.087 58.200 0.003 0.000 0.949 48 S CB 0.287 63.488 63.200 0.001 0.000 0.774 48 S HN 0.556 nan 8.310 nan 0.000 0.510 49 G N 0.001 108.797 108.800 -0.006 0.000 2.195 49 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.224 49 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.224 49 G C 0.759 175.643 174.900 -0.026 0.000 0.990 49 G CA 0.125 45.217 45.100 -0.014 0.000 0.639 49 G HN 0.540 nan 8.290 nan 0.000 0.514 50 V N 0.810 120.708 119.914 -0.026 0.000 2.324 50 V HA -0.045 4.074 4.120 -0.001 0.000 0.250 50 V C 1.752 177.808 176.094 -0.064 0.000 1.060 50 V CA 2.046 64.325 62.300 -0.036 0.000 1.042 50 V CB -0.255 31.551 31.823 -0.028 0.000 0.650 50 V HN 0.516 nan 8.190 nan 0.000 0.450 51 I N 0.522 121.043 120.570 -0.081 0.000 2.287 51 I HA 0.132 4.302 4.170 -0.001 0.000 0.290 51 I C 1.177 177.217 176.117 -0.129 0.000 1.069 51 I CA -0.067 61.137 61.300 -0.159 0.000 1.237 51 I CB 1.043 38.915 38.000 -0.215 0.000 1.418 51 I HN 0.151 nan 8.210 nan 0.000 0.481 52 K N 5.694 126.021 120.400 -0.122 0.000 2.097 52 K HA -0.080 4.239 4.320 -0.001 0.000 0.206 52 K C 0.178 176.734 176.600 -0.073 0.000 1.049 52 K CA 1.174 57.415 56.287 -0.077 0.000 0.933 52 K CB 0.058 32.521 32.500 -0.062 0.000 0.717 52 K HN 0.621 nan 8.250 nan 0.000 0.442 53 K N -1.493 118.822 120.400 -0.140 0.000 2.931 53 K HA 0.214 4.533 4.320 -0.001 0.000 0.292 53 K C -1.583 174.887 176.600 -0.216 0.000 1.077 53 K CA -0.861 55.378 56.287 -0.080 0.000 0.829 53 K CB 0.463 32.957 32.500 -0.010 0.000 1.488 53 K HN -0.218 nan 8.250 nan 0.000 0.358 54 F N 0.304 120.247 119.950 -0.012 0.000 2.492 54 F HA 0.700 5.226 4.527 -0.001 0.000 0.327 54 F C 0.277 176.072 175.800 -0.010 0.000 1.079 54 F CA -0.239 57.755 58.000 -0.011 0.000 0.967 54 F CB 2.569 41.561 39.000 -0.013 0.000 1.169 54 F HN 0.654 nan 8.300 nan 0.000 0.472 55 T N 1.157 115.806 114.554 0.159 0.000 2.853 55 T HA 0.727 5.077 4.350 -0.001 0.000 0.311 55 T C -1.710 173.033 174.700 0.072 0.000 1.307 55 T CA -0.626 61.526 62.100 0.087 0.000 1.019 55 T CB 1.216 70.106 68.868 0.035 0.000 1.264 55 T HN 0.772 nan 8.240 nan 0.000 0.497 56 A N 3.991 126.839 122.820 0.047 0.000 2.260 56 A HA 0.671 4.990 4.320 -0.001 0.000 0.314 56 A C -0.058 177.538 177.584 0.020 0.000 1.257 56 A CA -0.625 51.433 52.037 0.035 0.000 0.871 56 A CB 0.042 19.058 19.000 0.027 0.000 1.166 56 A HN 0.696 nan 8.150 nan 0.000 0.522 57 I N 4.432 125.013 120.570 0.018 0.000 2.379 57 I HA 0.145 4.314 4.170 -0.001 0.000 0.290 57 I C -0.057 176.064 176.117 0.007 0.000 1.063 57 I CA -0.191 61.114 61.300 0.008 0.000 1.351 57 I CB 0.282 38.287 38.000 0.008 0.000 1.410 57 I HN 0.372 nan 8.210 nan 0.000 0.505 58 I N 5.106 125.676 120.570 0.001 0.000 2.428 58 I HA 0.185 4.354 4.170 -0.001 0.000 0.296 58 I C 0.485 176.607 176.117 0.008 0.000 0.985 58 I CA -0.649 60.654 61.300 0.006 0.000 1.260 58 I CB 1.221 39.224 38.000 0.005 0.000 1.389 58 I HN 0.437 nan 8.210 nan 0.000 0.484 59 D N 7.633 128.042 120.400 0.015 0.000 2.358 59 D HA 0.139 4.778 4.640 -0.001 0.000 0.258 59 D C -1.691 174.629 176.300 0.034 0.000 1.223 59 D CA -1.691 52.320 54.000 0.018 0.000 0.886 59 D CB 1.616 42.426 40.800 0.017 0.000 1.120 59 D HN 0.191 nan 8.370 nan 0.000 0.482 60 P HA -0.148 nan 4.420 nan 0.000 0.216 60 P C 1.019 178.381 177.300 0.103 0.000 1.150 60 P CA 0.887 64.038 63.100 0.085 0.000 0.843 60 P CB 0.361 32.101 31.700 0.066 0.000 0.787 61 E N -0.326 119.905 120.200 0.053 0.000 2.118 61 E HA -0.164 4.185 4.350 -0.001 0.000 0.195 61 E C 2.037 178.654 176.600 0.028 0.000 0.992 61 E CA 1.481 57.899 56.400 0.030 0.000 0.804 61 E CB -0.981 28.727 29.700 0.013 0.000 0.741 61 E HN 0.223 nan 8.360 nan 0.000 0.458 62 A N 0.588 123.429 122.820 0.036 0.000 2.070 62 A HA -0.077 4.242 4.320 -0.001 0.000 0.220 62 A C 2.089 179.698 177.584 0.042 0.000 1.159 62 A CA 0.841 52.897 52.037 0.031 0.000 0.656 62 A CB -0.295 18.723 19.000 0.030 0.000 0.800 62 A HN 0.191 nan 8.150 nan 0.000 0.453 63 L N -1.835 119.436 121.223 0.081 0.000 2.728 63 L HA 0.293 4.633 4.340 -0.001 0.000 0.238 63 L C 1.513 178.383 176.870 0.001 0.000 1.143 63 L CA 0.437 55.343 54.840 0.111 0.000 0.937 63 L CB 0.177 42.394 42.059 0.263 0.000 1.225 63 L HN 0.520 nan 8.230 nan 0.000 0.507 64 G N -0.661 108.113 108.800 -0.043 0.000 2.159 64 G HA2 -0.343 3.617 3.960 -0.001 0.000 0.256 64 G HA3 -0.343 3.617 3.960 -0.001 0.000 0.256 64 G C -0.028 174.705 174.900 -0.279 0.000 0.977 64 G CA -0.283 44.720 45.100 -0.163 0.000 0.652 64 G HN 0.309 nan 8.290 nan 0.000 0.531 65 Y N 3.043 123.332 120.300 -0.018 0.000 2.636 65 Y HA 0.457 5.006 4.550 -0.001 0.000 0.334 65 Y C 1.485 177.365 175.900 -0.034 0.000 1.286 65 Y CA 0.064 58.147 58.100 -0.027 0.000 1.688 65 Y CB -0.107 38.333 38.460 -0.034 0.000 1.662 65 Y HN 0.401 nan 8.280 nan 0.000 0.465 69 A N 3.273 125.948 122.820 -0.242 0.000 2.609 69 A HA 0.881 5.201 4.320 -0.001 0.000 0.291 69 A C -1.945 175.417 177.584 -0.370 0.000 1.096 69 A CA -0.445 51.467 52.037 -0.209 0.000 0.684 69 A CB 1.162 20.096 19.000 -0.110 0.000 1.282 69 A HN 0.491 nan 8.150 nan 0.000 0.412 70 F N 0.212 120.125 119.950 -0.063 0.000 2.469 70 F HA 0.692 5.218 4.527 -0.001 0.000 0.332 70 F C 0.095 175.840 175.800 -0.092 0.000 1.103 70 F CA -0.372 57.593 58.000 -0.059 0.000 0.979 70 F CB 1.932 40.909 39.000 -0.039 0.000 1.137 70 F HN 0.321 nan 8.300 nan 0.000 0.463 71 I N 4.702 125.318 120.570 0.078 0.000 2.418 71 I HA 0.318 4.487 4.170 -0.001 0.000 0.287 71 I C -0.966 175.139 176.117 -0.020 0.000 1.008 71 I CA -0.544 60.749 61.300 -0.012 0.000 1.104 71 I CB 1.502 39.481 38.000 -0.035 0.000 1.264 71 I HN 0.317 nan 8.210 nan 0.000 0.438 72 L N 6.809 127.950 121.223 -0.137 0.000 2.292 72 L HA 0.576 4.915 4.340 -0.001 0.000 0.284 72 L C -0.502 176.266 176.870 -0.170 0.000 1.065 72 L CA -0.833 53.844 54.840 -0.272 0.000 0.806 72 L CB 1.487 43.047 42.059 -0.832 0.000 1.175 72 L HN 0.280 nan 8.230 nan 0.000 0.431 73 V N 2.501 122.429 119.914 0.024 0.000 2.540 73 V HA 0.374 4.493 4.120 -0.001 0.000 0.302 73 V C -0.197 176.013 176.094 0.193 0.000 1.035 73 V CA -0.892 61.472 62.300 0.106 0.000 0.873 73 V CB 1.953 33.794 31.823 0.031 0.000 0.992 73 V HN 0.552 nan 8.190 nan 0.000 0.428 74 K N 3.281 123.805 120.400 0.206 0.000 2.211 74 K HA 0.695 5.014 4.320 -0.001 0.000 0.275 74 K C -1.117 175.491 176.600 0.013 0.000 1.024 74 K CA -0.206 56.145 56.287 0.107 0.000 0.887 74 K CB 1.404 33.957 32.500 0.087 0.000 1.084 74 K HN 0.493 nan 8.250 nan 0.000 0.463 75 V N 4.286 124.159 119.914 -0.069 0.000 2.735 75 V HA 0.374 4.494 4.120 -0.001 0.000 0.310 75 V C -0.237 175.884 176.094 0.045 0.000 1.061 75 V CA -1.143 61.101 62.300 -0.093 0.000 0.913 75 V CB 1.750 33.357 31.823 -0.361 0.000 1.005 75 V HN 0.734 nan 8.190 nan 0.000 0.428 76 K N 2.874 123.330 120.400 0.094 0.000 2.401 76 K HA 0.473 4.793 4.320 -0.001 0.000 0.278 76 K C 0.373 177.130 176.600 0.261 0.000 1.018 76 K CA -0.091 56.279 56.287 0.139 0.000 0.981 76 K CB 0.796 33.352 32.500 0.093 0.000 0.933 76 K HN 0.938 nan 8.250 nan 0.000 0.477 77 A N 2.904 125.855 122.820 0.219 0.000 2.546 77 A HA 0.314 4.634 4.320 -0.001 0.000 0.243 77 A C 1.167 178.803 177.584 0.086 0.000 1.063 77 A CA 0.814 52.941 52.037 0.151 0.000 0.757 77 A CB -0.579 18.445 19.000 0.041 0.000 0.991 77 A HN 1.138 nan 8.150 nan 0.000 0.503 78 G N 1.699 110.503 108.800 0.007 0.000 2.175 78 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.244 78 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.244 78 G C 0.680 175.643 174.900 0.105 0.000 0.982 78 G CA 0.566 45.677 45.100 0.018 0.000 0.641 78 G HN 0.682 nan 8.290 nan 0.000 0.527 79 K N -0.394 120.145 120.400 0.233 0.000 2.374 79 K HA 0.329 4.648 4.320 -0.001 0.000 0.202 79 K C 1.530 178.287 176.600 0.261 0.000 1.040 79 K CA -0.233 56.173 56.287 0.199 0.000 1.085 79 K CB 0.046 32.633 32.500 0.144 0.000 0.873 79 K HN 0.369 nan 8.250 nan 0.000 0.539 80 Y N 1.946 122.265 120.300 0.032 0.000 2.114 80 Y HA -0.236 4.312 4.550 -0.004 0.000 0.282 80 Y C 2.475 178.395 175.900 0.033 0.000 1.165 80 Y CA 1.197 59.319 58.100 0.037 0.000 1.148 80 Y CB -0.904 37.578 38.460 0.036 0.000 0.972 80 Y HN -0.024 nan 8.280 nan 0.000 0.504 81 S N -0.256 115.566 115.700 0.203 0.000 2.353 81 S HA -0.194 4.275 4.470 -0.001 0.000 0.222 81 S C 1.935 176.584 174.600 0.081 0.000 1.035 81 S CA 1.522 59.790 58.200 0.113 0.000 1.025 81 S CB -0.231 63.015 63.200 0.076 0.000 0.902 81 S HN 0.439 nan 8.310 nan 0.000 0.440 82 E N 0.719 120.967 120.200 0.079 0.000 2.072 82 E HA -0.054 4.295 4.350 -0.001 0.000 0.191 82 E C 2.333 178.968 176.600 0.057 0.000 0.985 82 E CA 0.692 57.127 56.400 0.059 0.000 0.801 82 E CB -0.512 29.221 29.700 0.055 0.000 0.750 82 E HN 0.346 nan 8.360 nan 0.000 0.452 83 V N 1.669 121.620 119.914 0.063 0.000 2.295 83 V HA -0.245 3.874 4.120 -0.001 0.000 0.246 83 V C 2.497 178.618 176.094 0.045 0.000 1.049 83 V CA 1.825 64.153 62.300 0.047 0.000 1.024 83 V CB -0.965 30.869 31.823 0.018 0.000 0.648 83 V HN 0.234 nan 8.190 nan 0.000 0.447 84 A N -0.486 122.359 122.820 0.042 0.000 1.883 84 A HA -0.277 4.043 4.320 -0.001 0.000 0.217 84 A C 2.575 180.177 177.584 0.029 0.000 1.186 84 A CA 2.457 54.514 52.037 0.033 0.000 0.624 84 A CB -0.911 18.116 19.000 0.045 0.000 0.822 84 A HN 0.489 nan 8.150 nan 0.000 0.444 85 S N -0.470 115.249 115.700 0.032 0.000 2.368 85 S HA -0.226 4.244 4.470 -0.001 0.000 0.225 85 S C 1.964 176.572 174.600 0.014 0.000 1.030 85 S CA 1.751 59.960 58.200 0.016 0.000 0.999 85 S CB -0.633 62.577 63.200 0.016 0.000 0.844 85 S HN 0.773 nan 8.310 nan 0.000 0.459 86 N N -0.080 118.643 118.700 0.040 0.000 2.084 86 N HA -0.042 4.698 4.740 -0.001 0.000 0.190 86 N C 1.843 177.433 175.510 0.134 0.000 1.030 86 N CA 1.401 54.492 53.050 0.067 0.000 0.849 86 N CB -0.188 38.356 38.487 0.096 0.000 1.012 86 N HN 0.383 nan 8.380 nan 0.000 0.423 87 L N 0.371 121.679 121.223 0.143 0.000 2.017 87 L HA -0.095 4.245 4.340 -0.001 0.000 0.208 87 L C 2.567 179.531 176.870 0.157 0.000 1.073 87 L CA 1.166 56.123 54.840 0.196 0.000 0.745 87 L CB -0.584 41.528 42.059 0.089 0.000 0.894 87 L HN 0.246 nan 8.230 nan 0.000 0.432 88 A N 0.968 123.816 122.820 0.047 0.000 2.076 88 A HA -0.220 4.099 4.320 -0.001 0.000 0.220 88 A C 2.247 179.813 177.584 -0.031 0.000 1.160 88 A CA 1.822 53.857 52.037 -0.004 0.000 0.653 88 A CB -0.547 18.437 19.000 -0.027 0.000 0.801 88 A HN 0.585 nan 8.150 nan 0.000 0.455 89 K N -1.744 118.601 120.400 -0.091 0.000 2.365 89 K HA -0.061 4.258 4.320 -0.001 0.000 0.199 89 K C -0.537 175.910 176.600 -0.254 0.000 1.045 89 K CA 0.367 56.528 56.287 -0.211 0.000 0.962 89 K CB -0.288 32.017 32.500 -0.326 0.000 0.759 89 K HN 0.410 nan 8.250 nan 0.000 0.469 90 Y N 2.199 122.524 120.300 0.041 0.000 2.336 90 Y HA 0.155 4.705 4.550 -0.001 0.000 0.335 90 Y C -1.406 174.489 175.900 -0.009 0.000 1.046 90 Y CA -2.642 55.503 58.100 0.075 0.000 1.198 90 Y CB 1.064 39.642 38.460 0.196 0.000 1.182 90 Y HN -0.038 nan 8.280 nan 0.000 0.502 91 P HA -0.138 nan 4.420 nan 0.000 0.222 91 P C 0.419 177.680 177.300 -0.064 0.000 1.147 91 P CA 1.278 64.386 63.100 0.014 0.000 0.790 91 P CB 0.528 32.239 31.700 0.018 0.000 0.780 92 E N 0.057 120.233 120.200 -0.039 0.000 2.204 92 E HA 0.007 4.357 4.350 -0.001 0.000 0.194 92 E C 0.961 177.376 176.600 -0.309 0.000 0.989 92 E CA 0.485 56.758 56.400 -0.212 0.000 0.824 92 E CB -0.513 29.015 29.700 -0.285 0.000 0.756 92 E HN 0.357 nan 8.360 nan 0.000 0.477 93 I N 1.847 122.272 120.570 -0.243 0.000 2.281 93 I HA -0.016 4.154 4.170 -0.001 0.000 0.293 93 I C 1.022 177.042 176.117 -0.162 0.000 1.085 93 I CA -0.276 60.890 61.300 -0.223 0.000 1.257 93 I CB 1.072 38.987 38.000 -0.141 0.000 1.430 93 I HN -0.024 nan 8.210 nan 0.000 0.489 94 V N 1.744 121.546 119.914 -0.186 0.000 3.354 94 V HA 0.254 4.374 4.120 -0.001 0.000 0.258 94 V C 0.586 176.583 176.094 -0.162 0.000 1.159 94 V CA 0.611 62.815 62.300 -0.159 0.000 1.125 94 V CB -0.516 31.211 31.823 -0.160 0.000 0.774 94 V HN 0.685 nan 8.190 nan 0.000 0.464 95 E N -0.265 119.820 120.200 -0.192 0.000 2.308 95 E HA 0.709 5.058 4.350 -0.001 0.000 0.275 95 E C -1.820 174.571 176.600 -0.349 0.000 0.890 95 E CA -0.528 55.686 56.400 -0.310 0.000 0.754 95 E CB 3.074 32.668 29.700 -0.176 0.000 1.207 95 E HN 0.090 nan 8.360 nan 0.000 0.426 96 V N 3.358 122.956 119.914 -0.527 0.000 2.524 96 V HA 0.389 4.508 4.120 -0.001 0.000 0.297 96 V C -1.536 174.304 176.094 -0.424 0.000 1.035 96 V CA -0.808 61.300 62.300 -0.320 0.000 0.867 96 V CB 0.624 32.352 31.823 -0.159 0.000 1.004 96 V HN 0.580 nan 8.190 nan 0.000 0.426 97 Y N 1.613 121.937 120.300 0.040 0.000 2.446 97 Y HA 0.563 5.112 4.550 -0.002 0.000 0.345 97 Y C 0.196 176.124 175.900 0.047 0.000 0.984 97 Y CA -0.976 57.151 58.100 0.045 0.000 1.058 97 Y CB 1.985 40.475 38.460 0.049 0.000 1.220 97 Y HN 0.613 nan 8.280 nan 0.000 0.455 98 E N 1.947 122.284 120.200 0.229 0.000 2.146 98 E HA 0.492 4.841 4.350 -0.001 0.000 0.282 98 E C -0.809 175.894 176.600 0.172 0.000 0.989 98 E CA -0.379 56.130 56.400 0.180 0.000 0.799 98 E CB 0.856 30.679 29.700 0.205 0.000 1.088 98 E HN 0.769 nan 8.360 nan 0.000 0.397 99 T N 0.299 114.941 114.554 0.147 0.000 2.864 99 T HA 0.519 4.869 4.350 -0.001 0.000 0.289 99 T C 0.358 175.121 174.700 0.104 0.000 1.082 99 T CA -0.751 61.414 62.100 0.109 0.000 1.009 99 T CB 1.417 70.336 68.868 0.086 0.000 1.234 99 T HN 0.413 nan 8.240 nan 0.000 0.526 100 T N -1.963 112.633 114.554 0.069 0.000 2.852 100 T HA 0.758 5.107 4.350 -0.001 0.000 0.281 100 T C 0.954 175.685 174.700 0.052 0.000 0.993 100 T CA 0.128 62.263 62.100 0.057 0.000 0.933 100 T CB 0.398 69.285 68.868 0.033 0.000 1.187 100 T HN 2.243 nan 8.240 nan 0.000 0.559 101 G N 0.257 109.077 108.800 0.034 0.000 2.549 101 G HA2 -0.117 3.842 3.960 -0.001 0.000 0.404 101 G HA3 -0.117 3.842 3.960 -0.001 0.000 0.404 101 G C -0.117 174.785 174.900 0.003 0.000 1.292 101 G CA 0.067 45.183 45.100 0.027 0.000 0.935 101 G HN 0.665 nan 8.290 nan 0.000 0.512 102 D N -0.483 119.904 120.400 -0.021 0.000 2.310 102 D HA 0.118 4.758 4.640 -0.001 0.000 0.212 102 D C 0.581 176.645 176.300 -0.394 0.000 0.965 102 D CA 1.511 55.398 54.000 -0.188 0.000 0.879 102 D CB 0.002 40.664 40.800 -0.229 0.000 0.921 102 D HN 0.340 nan 8.370 nan 0.000 0.510 103 Y N 0.377 120.677 120.300 0.001 0.000 2.562 103 Y HA 0.251 4.804 4.550 0.004 0.000 0.343 103 Y C 0.710 176.614 175.900 0.006 0.000 1.025 103 Y CA -1.163 56.939 58.100 0.004 0.000 1.082 103 Y CB 1.491 39.960 38.460 0.014 0.000 1.264 103 Y HN -0.299 nan 8.280 nan 0.000 0.478 107 V N 4.203 124.206 119.914 0.148 0.000 2.495 107 V HA 0.582 4.701 4.120 -0.001 0.000 0.298 107 V C -0.145 175.963 176.094 0.024 0.000 1.031 107 V CA -0.827 61.503 62.300 0.050 0.000 0.871 107 V CB 2.084 33.894 31.823 -0.022 0.000 0.988 107 V HN 0.835 nan 8.190 nan 0.000 0.432 108 K N 5.072 125.420 120.400 -0.088 0.000 2.235 108 K HA 0.710 5.030 4.320 -0.001 0.000 0.266 108 K C -1.401 175.020 176.600 -0.299 0.000 0.980 108 K CA -0.479 55.614 56.287 -0.324 0.000 0.849 108 K CB 1.639 33.957 32.500 -0.303 0.000 1.098 108 K HN 0.721 nan 8.250 nan 0.000 0.445 109 I N 3.380 123.745 120.570 -0.343 0.000 2.647 109 I HA 0.446 4.615 4.170 -0.001 0.000 0.295 109 I C -1.302 174.651 176.117 -0.273 0.000 1.078 109 I CA -0.961 60.143 61.300 -0.327 0.000 1.048 109 I CB 1.709 39.482 38.000 -0.379 0.000 1.239 109 I HN 0.671 nan 8.210 nan 0.000 0.421 110 R N 4.321 124.681 120.500 -0.234 0.000 2.534 110 R HA 0.595 4.935 4.340 -0.001 0.000 0.301 110 R C -1.021 175.318 176.300 0.065 0.000 0.961 110 R CA -0.634 55.407 56.100 -0.097 0.000 0.871 110 R CB 2.210 32.428 30.300 -0.136 0.000 1.170 110 R HN 0.724 nan 8.270 nan 0.000 0.446 111 T N -1.853 112.801 114.554 0.166 0.000 2.887 111 T HA 0.334 4.683 4.350 -0.001 0.000 0.292 111 T C 0.620 175.362 174.700 0.070 0.000 1.087 111 T CA -1.095 61.131 62.100 0.210 0.000 1.009 111 T CB 2.112 71.045 68.868 0.108 0.000 1.203 111 T HN 0.414 nan 8.240 nan 0.000 0.518 112 K N 0.732 121.053 120.400 -0.131 0.000 2.296 112 K HA 0.113 4.432 4.320 -0.001 0.000 0.200 112 K C 0.207 176.727 176.600 -0.132 0.000 1.048 112 K CA 0.917 57.024 56.287 -0.300 0.000 0.966 112 K CB -0.187 32.095 32.500 -0.364 0.000 0.754 112 K HN 0.778 nan 8.250 nan 0.000 0.466 113 N N -3.014 115.651 118.700 -0.059 0.000 3.261 113 N HA 0.069 4.809 4.740 -0.001 0.000 0.248 113 N C -0.039 175.464 175.510 -0.011 0.000 1.498 113 N CA -0.611 52.417 53.050 -0.037 0.000 0.884 113 N CB 0.639 39.100 38.487 -0.043 0.000 1.428 113 N HN -0.355 nan 8.380 nan 0.000 0.517 114 S N -0.603 115.090 115.700 -0.013 0.000 2.368 114 S HA -0.174 4.296 4.470 -0.001 0.000 0.225 114 S C 1.256 175.856 174.600 0.001 0.000 1.030 114 S CA 1.499 59.696 58.200 -0.006 0.000 0.999 114 S CB -0.471 62.723 63.200 -0.011 0.000 0.844 114 S HN 0.688 nan 8.310 nan 0.000 0.459 115 E N 0.968 121.165 120.200 -0.005 0.000 2.106 115 E HA -0.201 4.149 4.350 -0.001 0.000 0.192 115 E C 2.084 178.685 176.600 0.002 0.000 0.984 115 E CA 1.055 57.450 56.400 -0.008 0.000 0.806 115 E CB -0.061 29.628 29.700 -0.017 0.000 0.750 115 E HN 0.638 nan 8.360 nan 0.000 0.458 116 E N 0.157 120.369 120.200 0.020 0.000 2.110 116 E HA -0.211 4.139 4.350 -0.001 0.000 0.193 116 E C 2.150 178.841 176.600 0.151 0.000 0.988 116 E CA 0.886 57.323 56.400 0.062 0.000 0.804 116 E CB -0.092 29.667 29.700 0.098 0.000 0.745 116 E HN 0.264 nan 8.360 nan 0.000 0.458 117 L N 1.814 123.106 121.223 0.115 0.000 2.046 117 L HA -0.175 4.164 4.340 -0.001 0.000 0.208 117 L C 1.999 178.926 176.870 0.094 0.000 1.077 117 L CA 1.976 56.887 54.840 0.119 0.000 0.747 117 L CB -0.873 41.206 42.059 0.035 0.000 0.896 117 L HN 0.229 nan 8.230 nan 0.000 0.432 118 N N -0.507 118.216 118.700 0.039 0.000 2.166 118 N HA -0.226 4.513 4.740 -0.001 0.000 0.186 118 N C 1.436 176.942 175.510 -0.006 0.000 1.019 118 N CA 1.351 54.408 53.050 0.011 0.000 0.856 118 N CB -0.039 38.444 38.487 -0.005 0.000 0.993 118 N HN 0.482 nan 8.380 nan 0.000 0.426 119 N N 0.362 119.041 118.700 -0.035 0.000 2.166 119 N HA -0.118 4.621 4.740 -0.001 0.000 0.186 119 N C 1.451 176.842 175.510 -0.198 0.000 1.019 119 N CA 0.863 53.832 53.050 -0.134 0.000 0.856 119 N CB -0.592 37.770 38.487 -0.207 0.000 0.993 119 N HN 0.263 nan 8.380 nan 0.000 0.426 120 F N 1.168 121.048 119.950 -0.116 0.000 2.259 120 F HA 0.076 4.602 4.527 -0.002 0.000 0.298 120 F C 2.198 177.927 175.800 -0.117 0.000 1.088 120 F CA 0.461 58.364 58.000 -0.163 0.000 1.358 120 F CB -0.329 38.567 39.000 -0.174 0.000 1.040 120 F HN -0.036 nan 8.300 nan 0.000 0.505 121 L N -0.563 120.714 121.223 0.090 0.000 2.083 121 L HA -0.222 4.117 4.340 -0.001 0.000 0.209 121 L C 2.053 178.931 176.870 0.012 0.000 1.083 121 L CA 1.162 56.026 54.840 0.039 0.000 0.752 121 L CB -0.633 41.437 42.059 0.019 0.000 0.899 121 L HN 0.057 nan 8.230 nan 0.000 0.433 122 D N 0.128 120.520 120.400 -0.014 0.000 2.097 122 D HA -0.193 4.446 4.640 -0.001 0.000 0.195 122 D C 2.191 178.472 176.300 -0.031 0.000 0.989 122 D CA 1.087 55.072 54.000 -0.026 0.000 0.827 122 D CB -0.168 40.605 40.800 -0.044 0.000 0.966 122 D HN 0.239 nan 8.370 nan 0.000 0.456 123 L N 0.633 121.816 121.223 -0.067 0.000 1.989 123 L HA -0.176 4.163 4.340 -0.001 0.000 0.211 123 L C 2.366 179.235 176.870 -0.003 0.000 1.071 123 L CA 1.213 56.013 54.840 -0.068 0.000 0.749 123 L CB -0.198 41.748 42.059 -0.189 0.000 0.890 123 L HN -0.031 nan 8.230 nan 0.000 0.431 124 I N -0.197 120.386 120.570 0.021 0.000 2.226 124 I HA -0.229 3.940 4.170 -0.001 0.000 0.245 124 I C 2.488 178.627 176.117 0.037 0.000 1.100 124 I CA 1.360 62.688 61.300 0.045 0.000 1.374 124 I CB -0.937 37.094 38.000 0.052 0.000 1.057 124 I HN 0.411 nan 8.210 nan 0.000 0.413 125 G N -0.495 108.322 108.800 0.028 0.000 2.509 125 G HA2 -0.156 3.803 3.960 -0.001 0.000 0.218 125 G HA3 -0.156 3.803 3.960 -0.001 0.000 0.218 125 G C 1.591 176.507 174.900 0.026 0.000 1.124 125 G CA 0.695 45.812 45.100 0.029 0.000 0.776 125 G HN 0.368 nan 8.290 nan 0.000 0.547 126 S N -0.093 115.620 115.700 0.022 0.000 2.575 126 S HA 0.288 4.757 4.470 -0.001 0.000 0.215 126 S C 0.826 175.444 174.600 0.029 0.000 0.966 126 S CA -0.509 57.703 58.200 0.021 0.000 0.911 126 S CB 0.179 63.385 63.200 0.010 0.000 0.780 126 S HN 0.275 nan 8.310 nan 0.000 0.514 127 I N 3.474 124.067 120.570 0.038 0.000 2.618 127 I HA 0.111 4.281 4.170 -0.001 0.000 0.284 127 I C -2.468 173.674 176.117 0.041 0.000 1.146 127 I CA -2.108 59.220 61.300 0.047 0.000 1.425 127 I CB 0.434 38.470 38.000 0.059 0.000 1.383 127 I HN -0.124 nan 8.210 nan 0.000 0.562 128 P HA 0.053 nan 4.420 nan 0.000 0.263 128 P C 0.725 178.050 177.300 0.043 0.000 1.195 128 P CA 0.682 63.805 63.100 0.038 0.000 0.762 128 P CB 0.631 32.353 31.700 0.036 0.000 0.799 129 G N 1.662 110.488 108.800 0.043 0.000 2.259 129 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.217 129 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.217 129 G C 0.018 174.941 174.900 0.039 0.000 1.001 129 G CA -0.351 44.779 45.100 0.049 0.000 0.627 129 G HN 0.506 nan 8.290 nan 0.000 0.501 130 V N 1.991 121.925 119.914 0.034 0.000 2.455 130 V HA 0.338 4.457 4.120 -0.001 0.000 0.273 130 V C 1.185 177.302 176.094 0.038 0.000 1.045 130 V CA 0.772 63.090 62.300 0.030 0.000 0.976 130 V CB 1.294 33.137 31.823 0.034 0.000 0.993 130 V HN 0.505 nan 8.190 nan 0.000 0.475 131 E N 3.362 123.587 120.200 0.042 0.000 2.452 131 E HA 0.381 4.730 4.350 -0.001 0.000 0.197 131 E C 0.839 177.473 176.600 0.058 0.000 1.022 131 E CA 0.488 56.915 56.400 0.044 0.000 0.890 131 E CB 0.885 30.608 29.700 0.038 0.000 0.918 131 E HN 0.863 nan 8.360 nan 0.000 0.496 132 G N 0.694 109.541 108.800 0.080 0.000 2.355 132 G HA2 0.313 4.272 3.960 -0.001 0.000 0.296 132 G HA3 0.313 4.272 3.960 -0.001 0.000 0.296 132 G C -0.904 174.086 174.900 0.150 0.000 1.507 132 G CA -0.414 44.752 45.100 0.110 0.000 0.823 132 G HN 0.006 nan 8.290 nan 0.000 0.569 133 T N -2.226 112.417 114.554 0.148 0.000 2.883 133 T HA 0.768 5.117 4.350 -0.001 0.000 0.296 133 T C -1.247 173.535 174.700 0.136 0.000 1.117 133 T CA -0.791 61.377 62.100 0.113 0.000 1.006 133 T CB 2.388 71.283 68.868 0.046 0.000 1.191 133 T HN 1.301 nan 8.240 nan 0.000 0.508 134 H N -0.346 118.648 119.070 -0.126 0.000 2.877 134 H HA 0.626 5.182 4.556 0.000 0.000 0.347 134 H C -0.516 174.735 175.328 -0.127 0.000 1.042 134 H CA -0.112 55.852 56.048 -0.141 0.000 1.276 134 H CB 1.777 31.355 29.762 -0.307 0.000 1.681 134 H HN 0.857 nan 8.280 nan 0.000 0.521 138 V N 6.296 126.232 119.914 0.036 0.000 2.439 138 V HA 0.164 4.283 4.120 -0.001 0.000 0.271 138 V C 0.978 177.084 176.094 0.019 0.000 1.040 138 V CA 0.206 62.538 62.300 0.054 0.000 1.002 138 V CB 1.031 32.881 31.823 0.045 0.000 1.000 138 V HN 0.589 nan 8.190 nan 0.000 0.477 139 L N 3.679 124.916 121.223 0.023 0.000 2.298 139 L HA 0.303 4.643 4.340 -0.001 0.000 0.209 139 L C 0.980 177.837 176.870 -0.022 0.000 1.084 139 L CA 0.698 55.541 54.840 0.004 0.000 0.816 139 L CB 0.089 42.158 42.059 0.016 0.000 0.967 139 L HN 0.563 nan 8.230 nan 0.000 0.460 140 K N -0.401 119.977 120.400 -0.037 0.000 2.543 140 K HA 0.308 4.627 4.320 -0.001 0.000 0.255 140 K C -1.326 175.169 176.600 -0.174 0.000 0.934 140 K CA -0.401 55.805 56.287 -0.135 0.000 0.810 140 K CB 2.141 34.514 32.500 -0.211 0.000 1.315 140 K HN -0.305 nan 8.250 nan 0.000 0.433 141 T N 3.672 118.116 114.554 -0.182 0.000 2.743 141 T HA 0.262 4.612 4.350 -0.001 0.000 0.292 141 T C 0.544 175.125 174.700 -0.198 0.000 0.972 141 T CA -0.548 61.485 62.100 -0.111 0.000 0.967 141 T CB 0.563 69.409 68.868 -0.038 0.000 0.926 141 T HN 0.495 nan 8.240 nan 0.000 0.459 142 H N 2.175 121.261 119.070 0.027 0.000 2.520 142 H HA 0.287 4.842 4.556 -0.001 0.000 0.279 142 H C 0.751 176.090 175.328 0.018 0.000 0.990 142 H CA 0.556 56.615 56.048 0.019 0.000 1.288 142 H CB 0.742 30.514 29.762 0.016 0.000 1.446 142 H HN 0.394 nan 8.280 nan 0.000 0.538 143 K N 0.266 120.740 120.400 0.125 0.000 2.557 143 K HA 0.195 4.515 4.320 -0.001 0.000 0.257 143 K C -1.657 174.981 176.600 0.063 0.000 0.933 143 K CA -0.388 55.946 56.287 0.078 0.000 0.820 143 K CB 2.692 35.236 32.500 0.073 0.000 1.330 143 K HN 0.078 nan 8.250 nan 0.000 0.432 144 E N 2.987 123.214 120.200 0.045 0.000 2.454 144 E HA 0.186 4.535 4.350 -0.001 0.000 0.315 144 E C -2.082 174.536 176.600 0.029 0.000 0.907 144 E CA -0.316 56.109 56.400 0.042 0.000 0.797 144 E CB 1.941 31.663 29.700 0.036 0.000 1.396 144 E HN 0.550 nan 8.360 nan 0.000 0.389 145 T N 1.035 115.606 114.554 0.028 0.000 2.883 145 T HA 0.340 4.690 4.350 -0.001 0.000 0.301 145 T C 0.640 175.350 174.700 0.017 0.000 1.158 145 T CA 0.140 62.251 62.100 0.019 0.000 1.007 145 T CB 1.655 70.533 68.868 0.016 0.000 1.186 145 T HN 0.432 nan 8.240 nan 0.000 0.499 146 T N -0.280 114.279 114.554 0.009 0.000 3.040 146 T HA 0.343 4.692 4.350 -0.001 0.000 0.250 146 T C 0.360 175.057 174.700 -0.004 0.000 1.058 146 T CA -0.112 61.991 62.100 0.004 0.000 0.988 146 T CB -0.098 68.768 68.868 -0.004 0.000 0.993 146 T HN 0.625 nan 8.240 nan 0.000 0.519 147 E N 1.663 121.861 120.200 -0.003 0.000 2.344 147 E HA 0.352 4.701 4.350 -0.001 0.000 0.270 147 E C -0.488 176.108 176.600 -0.007 0.000 1.021 147 E CA -0.193 56.202 56.400 -0.007 0.000 0.887 147 E CB 0.882 30.580 29.700 -0.002 0.000 0.997 147 E HN 0.450 nan 8.360 nan 0.000 0.429 148 L N 4.466 125.682 121.223 -0.012 0.000 2.379 148 L HA 0.372 4.711 4.340 -0.001 0.000 0.269 148 L C -2.075 174.790 176.870 -0.009 0.000 1.084 148 L CA -2.349 52.485 54.840 -0.011 0.000 0.802 148 L CB 0.485 42.535 42.059 -0.015 0.000 1.175 148 L HN 0.273 nan 8.230 nan 0.000 0.448 149 P HA 0.125 nan 4.420 nan 0.000 0.267 149 P C -0.973 176.323 177.300 -0.007 0.000 1.205 149 P CA 0.064 63.161 63.100 -0.006 0.000 0.765 149 P CB 0.409 32.105 31.700 -0.006 0.000 0.828 150 I N 4.644 125.211 120.570 -0.005 0.000 2.437 150 I HA 0.360 4.530 4.170 -0.001 0.000 0.279 150 I C 0.511 176.627 176.117 -0.002 0.000 1.028 150 I CA -0.354 60.943 61.300 -0.004 0.000 1.142 150 I CB 0.445 38.443 38.000 -0.004 0.000 1.266 150 I HN 0.551 nan 8.210 nan 0.000 0.461 151 K N 0.000 120.398 120.400 -0.003 0.000 2.780 151 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 151 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 151 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 151 K HN 0.000 nan 8.250 nan 0.000 0.543