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 3e1e_1_C DATA FIRST_RESID 1 DATA SEQUENCE EPRFAGYAQK VRDSFARQPV MATLGARIDT LLPGRVELCM PYDRALTQQH DATA SEQUENCE GFLHAGIVST VLDSACGYAA FSLMEEEAAV LTVEFKVNFL NPAEGERFAF DATA SEQUENCE RAEVVKPGRT LTVATATAYA FRDGEERAIA TMTATLMALI G 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.540 176.600 -0.100 0.000 1.382 1 E CA 0.000 56.351 56.400 -0.082 0.000 0.976 1 E CB 0.000 29.675 29.700 -0.042 0.000 0.812 2 P HA 0.258 nan 4.420 nan 0.000 0.278 2 P C -0.063 177.222 177.300 -0.026 0.000 1.238 2 P CA -0.437 62.571 63.100 -0.155 0.000 0.794 2 P CB 1.126 32.602 31.700 -0.372 0.000 0.955 3 R N 0.768 121.285 120.500 0.029 0.000 2.240 3 R HA 0.164 4.505 4.340 0.001 0.000 0.203 3 R C 0.420 176.830 176.300 0.184 0.000 1.011 3 R CA 0.514 56.660 56.100 0.076 0.000 1.007 3 R CB -0.017 30.317 30.300 0.057 0.000 0.911 3 R HN 0.497 nan 8.270 nan 0.000 0.468 4 F N -0.361 119.595 119.950 0.010 0.000 2.477 4 F HA 0.354 4.881 4.527 0.001 0.000 0.335 4 F C 0.820 176.700 175.800 0.134 0.000 1.130 4 F CA -0.830 57.197 58.000 0.045 0.000 0.948 4 F CB 1.412 40.423 39.000 0.019 0.000 1.154 4 F HN -0.148 nan 8.300 nan 0.000 0.439 5 A N 3.774 126.493 122.820 -0.169 0.000 2.019 5 A HA 0.001 4.321 4.320 0.001 0.000 0.219 5 A C 1.814 179.073 177.584 -0.542 0.000 1.164 5 A CA 1.518 53.420 52.037 -0.225 0.000 0.644 5 A CB -0.876 18.056 19.000 -0.115 0.000 0.805 5 A HN 0.945 nan 8.150 nan 0.000 0.449 6 G N -1.124 106.803 108.800 -1.454 0.000 3.518 6 G HA2 0.275 4.236 3.960 0.001 0.000 0.273 6 G HA3 0.275 4.236 3.960 0.001 0.000 0.273 6 G C 0.865 175.202 174.900 -0.938 0.000 1.199 6 G CA 0.402 44.811 45.100 -1.153 0.000 0.899 6 G HN 0.718 nan 8.290 nan 0.000 0.533 7 Y N -0.330 119.579 120.300 -0.650 0.000 2.151 7 Y HA -0.081 4.470 4.550 0.002 0.000 0.284 7 Y C 2.493 178.335 175.900 -0.097 0.000 1.166 7 Y CA 0.822 58.806 58.100 -0.192 0.000 1.163 7 Y CB -0.827 37.567 38.460 -0.110 0.000 0.974 7 Y HN 0.176 nan 8.280 nan 0.000 0.511 8 A N 0.591 122.698 122.820 -1.188 0.000 1.865 8 A HA -0.312 4.009 4.320 0.001 0.000 0.217 8 A C 2.267 179.682 177.584 -0.282 0.000 1.191 8 A CA 2.337 53.967 52.037 -0.678 0.000 0.623 8 A CB -1.042 17.511 19.000 -0.744 0.000 0.826 8 A HN 0.541 nan 8.150 nan 0.000 0.444 9 Q N -0.292 119.353 119.800 -0.258 0.000 2.224 9 Q HA -0.089 4.251 4.340 0.001 0.000 0.203 9 Q C 1.951 177.956 176.000 0.009 0.000 0.970 9 Q CA 2.015 57.755 55.803 -0.104 0.000 0.865 9 Q CB -0.272 28.412 28.738 -0.090 0.000 0.922 9 Q HN 0.698 nan 8.270 nan 0.000 0.445 10 K N -1.165 119.264 120.400 0.049 0.000 2.097 10 K HA -0.064 4.256 4.320 0.001 0.000 0.205 10 K C 1.714 178.481 176.600 0.279 0.000 1.050 10 K CA 1.131 57.526 56.287 0.180 0.000 0.938 10 K CB 0.089 32.724 32.500 0.226 0.000 0.718 10 K HN 0.106 nan 8.250 nan 0.000 0.442 11 V N 1.337 121.387 119.914 0.227 0.000 2.307 11 V HA -0.194 3.927 4.120 0.001 0.000 0.245 11 V C 2.326 178.476 176.094 0.094 0.000 1.045 11 V CA 1.611 64.105 62.300 0.324 0.000 1.024 11 V CB -0.428 31.528 31.823 0.222 0.000 0.651 11 V HN 0.331 nan 8.190 nan 0.000 0.449 12 R N 0.031 120.540 120.500 0.014 0.000 2.091 12 R HA -0.182 4.159 4.340 0.001 0.000 0.238 12 R C 2.045 178.397 176.300 0.087 0.000 1.136 12 R CA 1.847 57.939 56.100 -0.013 0.000 0.959 12 R CB -0.533 29.738 30.300 -0.049 0.000 0.856 12 R HN 0.544 nan 8.270 nan 0.000 0.437 13 D N -0.179 120.291 120.400 0.116 0.000 2.144 13 D HA -0.117 4.524 4.640 0.001 0.000 0.200 13 D C 1.851 178.256 176.300 0.174 0.000 0.978 13 D CA 1.131 55.210 54.000 0.132 0.000 0.833 13 D CB -0.252 40.625 40.800 0.129 0.000 0.961 13 D HN 0.061 nan 8.370 nan 0.000 0.470 14 S N -0.341 115.512 115.700 0.256 0.000 2.345 14 S HA -0.159 4.312 4.470 0.001 0.000 0.220 14 S C 1.887 176.635 174.600 0.247 0.000 1.031 14 S CA 0.534 58.909 58.200 0.291 0.000 0.996 14 S CB -0.533 62.965 63.200 0.496 0.000 0.882 14 S HN 0.202 nan 8.310 nan 0.000 0.445 15 F N 2.438 122.380 119.950 -0.014 0.000 2.154 15 F HA -0.090 4.437 4.527 0.001 0.000 0.301 15 F C 2.225 178.021 175.800 -0.006 0.000 1.087 15 F CA 1.438 59.378 58.000 -0.100 0.000 1.274 15 F CB -0.647 38.144 39.000 -0.348 0.000 1.009 15 F HN 0.293 nan 8.300 nan 0.000 0.485 16 A N -0.349 122.596 122.820 0.207 0.000 2.168 16 A HA -0.063 4.258 4.320 0.001 0.000 0.215 16 A C 1.954 179.559 177.584 0.034 0.000 1.152 16 A CA 0.747 52.857 52.037 0.121 0.000 0.716 16 A CB -0.426 18.649 19.000 0.126 0.000 0.794 16 A HN 0.284 nan 8.150 nan 0.000 0.465 17 R N 0.075 120.594 120.500 0.032 0.000 2.359 17 R HA 0.139 4.480 4.340 0.001 0.000 0.231 17 R C -0.372 175.909 176.300 -0.031 0.000 0.913 17 R CA 0.176 56.284 56.100 0.012 0.000 1.075 17 R CB 0.137 30.461 30.300 0.040 0.000 1.087 17 R HN 0.633 nan 8.270 nan 0.000 0.515 18 Q N 0.586 120.332 119.800 -0.090 0.000 2.431 18 Q HA 0.212 4.552 4.340 0.001 0.000 0.249 18 Q C -1.936 173.975 176.000 -0.148 0.000 1.025 18 Q CA -1.789 53.936 55.803 -0.130 0.000 0.835 18 Q CB 1.764 30.391 28.738 -0.185 0.000 1.207 18 Q HN -0.109 nan 8.270 nan 0.000 0.490 19 P HA -0.231 nan 4.420 nan 0.000 0.216 19 P C 1.421 178.665 177.300 -0.094 0.000 1.153 19 P CA 0.821 63.874 63.100 -0.079 0.000 0.858 19 P CB 0.281 31.948 31.700 -0.055 0.000 0.789 20 V N -1.197 118.654 119.914 -0.105 0.000 2.392 20 V HA -0.258 3.863 4.120 0.001 0.000 0.249 20 V C 2.039 178.055 176.094 -0.129 0.000 1.059 20 V CA 1.848 64.086 62.300 -0.103 0.000 1.051 20 V CB -0.905 30.860 31.823 -0.096 0.000 0.658 20 V HN 0.012 nan 8.190 nan 0.000 0.455 21 M N -0.128 119.345 119.600 -0.212 0.000 2.117 21 M HA -0.104 4.377 4.480 0.001 0.000 0.262 21 M C 2.396 178.614 176.300 -0.137 0.000 1.065 21 M CA 2.209 57.344 55.300 -0.274 0.000 1.114 21 M CB -1.607 30.546 32.600 -0.744 0.000 1.361 21 M HN 0.511 nan 8.290 nan 0.000 0.408 22 A N -0.362 122.388 122.820 -0.116 0.000 1.898 22 A HA -0.119 4.201 4.320 0.001 0.000 0.216 22 A C 2.277 179.848 177.584 -0.021 0.000 1.181 22 A CA 2.122 54.138 52.037 -0.036 0.000 0.620 22 A CB -1.111 17.871 19.000 -0.030 0.000 0.819 22 A HN 0.471 nan 8.150 nan 0.000 0.442 23 T N 0.613 115.143 114.554 -0.041 0.000 2.803 23 T HA -0.082 4.268 4.350 0.001 0.000 0.269 23 T C 1.568 176.252 174.700 -0.026 0.000 1.052 23 T CA 1.471 63.551 62.100 -0.033 0.000 1.136 23 T CB -0.315 68.526 68.868 -0.045 0.000 0.864 23 T HN 0.387 nan 8.240 nan 0.000 0.467 24 L N -0.075 121.131 121.223 -0.029 0.000 2.509 24 L HA 0.263 4.604 4.340 0.001 0.000 0.222 24 L C 1.978 178.868 176.870 0.034 0.000 1.123 24 L CA 0.461 55.293 54.840 -0.013 0.000 0.856 24 L CB -0.562 41.476 42.059 -0.034 0.000 0.985 24 L HN 0.474 nan 8.230 nan 0.000 0.456 25 G N 0.816 109.644 108.800 0.047 0.000 2.147 25 G HA2 -0.265 3.696 3.960 0.001 0.000 0.244 25 G HA3 -0.265 3.696 3.960 0.001 0.000 0.244 25 G C 0.385 175.371 174.900 0.142 0.000 1.005 25 G CA 0.156 45.309 45.100 0.088 0.000 0.713 25 G HN 0.512 nan 8.290 nan 0.000 0.515 26 A N -0.439 122.475 122.820 0.158 0.000 2.351 26 A HA 0.851 5.172 4.320 0.001 0.000 0.257 26 A C 0.739 178.555 177.584 0.387 0.000 1.087 26 A CA 0.363 52.555 52.037 0.258 0.000 0.798 26 A CB 0.509 19.648 19.000 0.232 0.000 1.033 26 A HN 0.687 nan 8.150 nan 0.000 0.488 27 R N 0.395 121.067 120.500 0.288 0.000 2.774 27 R HA 0.481 4.821 4.340 0.001 0.000 0.272 27 R C -1.336 174.855 176.300 -0.182 0.000 1.000 27 R CA -0.791 55.351 56.100 0.071 0.000 0.906 27 R CB 1.730 32.061 30.300 0.051 0.000 1.227 27 R HN 0.655 nan 8.270 nan 0.000 0.468 28 I N 1.503 121.775 120.570 -0.496 0.000 2.396 28 I HA -0.000 4.170 4.170 0.001 0.000 0.289 28 I C 0.356 176.367 176.117 -0.176 0.000 1.056 28 I CA 0.383 61.426 61.300 -0.428 0.000 1.365 28 I CB 1.057 38.724 38.000 -0.555 0.000 1.407 28 I HN 0.682 nan 8.210 nan 0.000 0.509 29 D N 3.417 123.771 120.400 -0.076 0.000 2.355 29 D HA 0.052 4.693 4.640 0.001 0.000 0.233 29 D C 0.081 176.364 176.300 -0.029 0.000 0.997 29 D CA 1.172 55.156 54.000 -0.027 0.000 0.920 29 D CB 0.558 41.375 40.800 0.028 0.000 1.063 29 D HN 0.462 nan 8.370 nan 0.000 0.465 30 T N 0.668 115.218 114.554 -0.006 0.000 2.863 30 T HA 0.538 4.888 4.350 0.001 0.000 0.285 30 T C -1.074 173.635 174.700 0.015 0.000 1.009 30 T CA -0.677 61.426 62.100 0.005 0.000 0.989 30 T CB 2.075 70.958 68.868 0.025 0.000 1.004 30 T HN -0.091 nan 8.240 nan 0.000 0.455 31 L N 3.959 125.197 121.223 0.026 0.000 2.482 31 L HA 0.646 4.987 4.340 0.001 0.000 0.269 31 L C -1.453 175.501 176.870 0.141 0.000 0.967 31 L CA -0.472 54.409 54.840 0.070 0.000 0.851 31 L CB 1.041 43.110 42.059 0.016 0.000 1.242 31 L HN 0.675 nan 8.230 nan 0.000 0.404 32 L N 4.905 126.235 121.223 0.178 0.000 2.491 32 L HA 0.587 4.928 4.340 0.001 0.000 0.254 32 L C -2.388 174.511 176.870 0.050 0.000 1.048 32 L CA -1.762 53.179 54.840 0.168 0.000 0.855 32 L CB 3.093 45.195 42.059 0.073 0.000 1.466 32 L HN 0.386 nan 8.230 nan 0.000 0.409 33 P HA 0.042 nan 4.420 nan 0.000 0.265 33 P C 0.662 177.881 177.300 -0.136 0.000 1.222 33 P CA 0.852 63.718 63.100 -0.390 0.000 0.767 33 P CB 0.677 32.087 31.700 -0.483 0.000 0.801 34 G N 3.655 112.416 108.800 -0.065 0.000 2.168 34 G HA2 -0.281 3.679 3.960 0.001 0.000 0.263 34 G HA3 -0.281 3.679 3.960 0.001 0.000 0.263 34 G C 0.126 175.052 174.900 0.043 0.000 0.977 34 G CA -0.170 44.933 45.100 0.006 0.000 0.659 34 G HN 0.628 nan 8.290 nan 0.000 0.533 35 R N -0.657 119.876 120.500 0.055 0.000 2.500 35 R HA 0.573 4.914 4.340 0.001 0.000 0.299 35 R C -1.008 175.352 176.300 0.101 0.000 1.038 35 R CA -0.609 55.536 56.100 0.074 0.000 0.903 35 R CB 2.538 32.869 30.300 0.052 0.000 1.177 35 R HN 0.112 nan 8.270 nan 0.000 0.455 36 V N 2.493 122.482 119.914 0.124 0.000 2.656 36 V HA 0.400 4.521 4.120 0.001 0.000 0.307 36 V C -0.497 175.679 176.094 0.138 0.000 1.051 36 V CA -0.823 61.557 62.300 0.132 0.000 0.893 36 V CB 2.411 34.343 31.823 0.181 0.000 0.999 36 V HN 0.700 nan 8.190 nan 0.000 0.426 37 E N 4.529 124.797 120.200 0.114 0.000 2.218 37 E HA 0.658 5.008 4.350 0.001 0.000 0.263 37 E C -1.411 175.272 176.600 0.139 0.000 0.879 37 E CA -0.530 55.957 56.400 0.145 0.000 0.762 37 E CB 2.449 32.214 29.700 0.108 0.000 1.166 37 E HN 0.470 nan 8.360 nan 0.000 0.415 38 L N 1.791 123.159 121.223 0.241 0.000 2.313 38 L HA 0.719 5.060 4.340 0.001 0.000 0.268 38 L C -0.166 176.935 176.870 0.386 0.000 1.010 38 L CA -1.138 53.847 54.840 0.242 0.000 0.814 38 L CB 1.466 43.682 42.059 0.262 0.000 1.304 38 L HN 0.711 nan 8.230 nan 0.000 0.441 39 C N 1.147 120.644 119.300 0.329 0.000 2.898 39 C HA 0.875 5.335 4.460 0.001 0.000 0.304 39 C C -0.525 174.702 174.990 0.394 0.000 1.237 39 C CA -0.914 58.329 59.018 0.375 0.000 1.529 39 C CB 1.685 29.541 27.740 0.193 0.000 2.021 39 C HN 0.962 nan 8.230 nan 0.000 0.474 40 M N 3.738 123.627 119.600 0.482 0.000 2.322 40 M HA 0.600 5.080 4.480 0.001 0.000 0.286 40 M C -2.924 173.646 176.300 0.450 0.000 1.111 40 M CA -1.331 54.225 55.300 0.427 0.000 0.941 40 M CB 2.797 35.679 32.600 0.470 0.000 1.671 40 M HN 0.722 nan 8.290 nan 0.000 0.470 41 P HA 0.146 nan 4.420 nan 0.000 0.278 41 P C -1.359 176.211 177.300 0.450 0.000 1.258 41 P CA -0.168 63.132 63.100 0.334 0.000 0.811 41 P CB 0.629 32.456 31.700 0.211 0.000 1.063 42 Y N 0.922 121.445 120.300 0.371 0.000 2.578 42 Y HA 0.179 4.730 4.550 0.001 0.000 0.339 42 Y C 0.125 176.160 175.900 0.226 0.000 1.231 42 Y CA 0.830 59.178 58.100 0.414 0.000 1.461 42 Y CB 0.185 38.859 38.460 0.357 0.000 1.323 42 Y HN 0.268 nan 8.280 nan 0.000 0.590 43 D N 5.547 125.651 120.400 -0.493 0.000 2.602 43 D HA 0.197 4.838 4.640 0.001 0.000 0.245 43 D C 0.488 176.442 176.300 -0.576 0.000 1.325 43 D CA -0.479 53.306 54.000 -0.358 0.000 0.952 43 D CB 1.074 41.785 40.800 -0.148 0.000 1.317 43 D HN 0.664 nan 8.370 nan 0.000 0.577 44 R N 2.307 122.571 120.500 -0.393 0.000 2.117 44 R HA -0.138 4.203 4.340 0.001 0.000 0.243 44 R C 1.563 177.779 176.300 -0.140 0.000 1.143 44 R CA 1.450 57.424 56.100 -0.210 0.000 0.968 44 R CB -0.362 29.938 30.300 -0.000 0.000 0.863 44 R HN 0.544 nan 8.270 nan 0.000 0.444 45 A N 0.339 123.090 122.820 -0.114 0.000 2.125 45 A HA -0.051 4.270 4.320 0.001 0.000 0.219 45 A C 1.763 179.295 177.584 -0.086 0.000 1.156 45 A CA 0.837 52.828 52.037 -0.078 0.000 0.671 45 A CB -0.140 18.824 19.000 -0.059 0.000 0.794 45 A HN 0.245 nan 8.150 nan 0.000 0.459 46 L N 0.632 121.781 121.223 -0.123 0.000 2.872 46 L HA 0.147 4.488 4.340 0.001 0.000 0.245 46 L C 0.652 177.484 176.870 -0.062 0.000 1.211 46 L CA 0.038 54.820 54.840 -0.096 0.000 1.013 46 L CB -0.322 41.670 42.059 -0.110 0.000 1.326 46 L HN 0.393 nan 8.230 nan 0.000 0.525 47 T N -2.816 111.703 114.554 -0.059 0.000 2.936 47 T HA 0.589 4.940 4.350 0.001 0.000 0.282 47 T C -0.096 174.622 174.700 0.029 0.000 1.003 47 T CA -0.761 61.344 62.100 0.008 0.000 1.005 47 T CB 2.014 70.898 68.868 0.026 0.000 1.097 47 T HN 0.129 nan 8.240 nan 0.000 0.532 48 Q N 0.116 119.935 119.800 0.032 0.000 2.364 48 Q HA 0.397 4.737 4.340 0.001 0.000 0.204 48 Q C 1.604 177.525 176.000 -0.132 0.000 1.002 48 Q CA -0.903 54.890 55.803 -0.017 0.000 1.012 48 Q CB 0.128 28.860 28.738 -0.010 0.000 1.188 48 Q HN 0.732 nan 8.270 nan 0.000 0.522 49 Q N -0.731 118.930 119.800 -0.231 0.000 2.197 49 Q HA -0.265 4.076 4.340 0.001 0.000 0.211 49 Q C 0.783 176.478 176.000 -0.508 0.000 0.993 49 Q CA 1.962 57.532 55.803 -0.389 0.000 0.883 49 Q CB -0.072 28.349 28.738 -0.529 0.000 0.916 49 Q HN 0.703 nan 8.270 nan 0.000 0.418 50 H N -2.301 116.567 119.070 -0.337 0.000 2.529 50 H HA 0.241 4.797 4.556 0.001 0.000 0.277 50 H C 1.114 176.047 175.328 -0.658 0.000 1.004 50 H CA 0.759 56.460 56.048 -0.578 0.000 1.167 50 H CB 1.090 30.288 29.762 -0.940 0.000 1.445 50 H HN 0.510 nan 8.280 nan 0.000 0.554 51 G N 0.812 109.450 108.800 -0.270 0.000 2.157 51 G HA2 -0.255 3.706 3.960 0.001 0.000 0.239 51 G HA3 -0.255 3.706 3.960 0.001 0.000 0.239 51 G C -0.237 174.810 174.900 0.245 0.000 0.982 51 G CA -0.258 44.848 45.100 0.011 0.000 0.650 51 G HN 0.134 nan 8.290 nan 0.000 0.527 52 F N 0.670 120.757 119.950 0.228 0.000 2.377 52 F HA 0.665 5.192 4.527 0.001 0.000 0.328 52 F C 1.229 177.115 175.800 0.142 0.000 1.094 52 F CA -1.810 56.320 58.000 0.218 0.000 1.093 52 F CB 0.590 39.668 39.000 0.130 0.000 1.214 52 F HN -0.051 nan 8.300 nan 0.000 0.518 53 L N 2.832 124.234 121.223 0.299 0.000 2.485 53 L HA 0.025 4.366 4.340 0.001 0.000 0.275 53 L C 0.815 177.730 176.870 0.075 0.000 1.207 53 L CA -0.069 54.802 54.840 0.052 0.000 0.855 53 L CB 0.164 42.089 42.059 -0.223 0.000 1.114 53 L HN 0.554 nan 8.230 nan 0.000 0.485 54 H N 2.531 121.583 119.070 -0.029 0.000 2.897 54 H HA -0.006 4.551 4.556 0.001 0.000 0.347 54 H C 0.728 176.001 175.328 -0.091 0.000 1.068 54 H CA 0.431 56.450 56.048 -0.048 0.000 1.426 54 H CB 1.516 31.247 29.762 -0.052 0.000 1.410 54 H HN 0.807 nan 8.280 nan 0.000 0.597 55 A N 4.341 126.938 122.820 -0.372 0.000 1.948 55 A HA -0.196 4.125 4.320 0.001 0.000 0.220 55 A C 2.445 180.077 177.584 0.080 0.000 1.177 55 A CA 1.771 53.546 52.037 -0.437 0.000 0.636 55 A CB -1.077 17.176 19.000 -1.245 0.000 0.815 55 A HN 0.847 nan 8.150 nan 0.000 0.449 56 G N -0.571 108.472 108.800 0.405 0.000 2.443 56 G HA2 -0.055 3.905 3.960 0.001 0.000 0.219 56 G HA3 -0.055 3.905 3.960 0.001 0.000 0.219 56 G C 1.294 176.289 174.900 0.158 0.000 1.131 56 G CA 0.966 46.242 45.100 0.294 0.000 0.775 56 G HN 0.387 nan 8.290 nan 0.000 0.547 57 I N 0.922 121.571 120.570 0.131 0.000 2.286 57 I HA -0.048 4.122 4.170 0.001 0.000 0.245 57 I C 2.908 179.039 176.117 0.024 0.000 1.104 57 I CA 0.485 61.801 61.300 0.027 0.000 1.397 57 I CB -1.040 36.958 38.000 -0.004 0.000 1.072 57 I HN 0.017 nan 8.210 nan 0.000 0.417 58 V N 0.799 120.779 119.914 0.110 0.000 2.332 58 V HA -0.266 3.855 4.120 0.001 0.000 0.248 58 V C 2.607 178.792 176.094 0.151 0.000 1.055 58 V CA 2.056 64.492 62.300 0.227 0.000 1.038 58 V CB -0.836 31.172 31.823 0.308 0.000 0.651 58 V HN 0.368 nan 8.190 nan 0.000 0.450 59 S N -0.441 115.346 115.700 0.145 0.000 2.382 59 S HA -0.199 4.272 4.470 0.001 0.000 0.228 59 S C 2.068 176.581 174.600 -0.146 0.000 1.027 59 S CA 1.835 60.023 58.200 -0.019 0.000 0.991 59 S CB -0.445 62.818 63.200 0.104 0.000 0.823 59 S HN 0.694 nan 8.310 nan 0.000 0.469 60 T N 2.222 116.736 114.554 -0.067 0.000 2.684 60 T HA -0.084 4.267 4.350 0.001 0.000 0.267 60 T C 1.935 176.524 174.700 -0.186 0.000 1.036 60 T CA 1.509 63.553 62.100 -0.092 0.000 1.148 60 T CB -0.430 68.397 68.868 -0.069 0.000 0.863 60 T HN 0.232 nan 8.240 nan 0.000 0.436 61 V N 1.333 121.045 119.914 -0.337 0.000 2.453 61 V HA -0.043 4.078 4.120 0.001 0.000 0.247 61 V C 2.474 178.306 176.094 -0.436 0.000 1.048 61 V CA 0.828 62.804 62.300 -0.541 0.000 1.049 61 V CB -0.631 30.439 31.823 -1.254 0.000 0.672 61 V HN 0.302 nan 8.190 nan 0.000 0.457 62 L N 0.851 121.879 121.223 -0.326 0.000 2.042 62 L HA -0.215 4.125 4.340 0.001 0.000 0.210 62 L C 2.293 179.088 176.870 -0.126 0.000 1.076 62 L CA 2.499 57.295 54.840 -0.074 0.000 0.749 62 L CB -1.327 40.698 42.059 -0.057 0.000 0.893 62 L HN 0.505 nan 8.230 nan 0.000 0.432 63 D N -1.526 118.738 120.400 -0.228 0.000 2.178 63 D HA -0.136 4.505 4.640 0.001 0.000 0.202 63 D C 2.107 178.367 176.300 -0.067 0.000 0.974 63 D CA 1.231 55.123 54.000 -0.180 0.000 0.841 63 D CB 0.303 41.005 40.800 -0.164 0.000 0.953 63 D HN 0.182 nan 8.370 nan 0.000 0.478 64 S N -0.512 115.161 115.700 -0.045 0.000 2.368 64 S HA -0.036 4.435 4.470 0.001 0.000 0.224 64 S C 2.066 176.783 174.600 0.194 0.000 1.029 64 S CA 0.875 59.108 58.200 0.055 0.000 0.988 64 S CB -0.345 62.935 63.200 0.133 0.000 0.838 64 S HN 0.471 nan 8.310 nan 0.000 0.462 65 A N 0.509 123.423 122.820 0.156 0.000 1.902 65 A HA -0.141 4.179 4.320 0.001 0.000 0.217 65 A C 2.391 180.077 177.584 0.171 0.000 1.181 65 A CA 1.499 53.664 52.037 0.213 0.000 0.623 65 A CB -1.232 17.890 19.000 0.203 0.000 0.818 65 A HN 0.609 nan 8.150 nan 0.000 0.443 66 C N -1.080 118.273 119.300 0.088 0.000 2.446 66 C HA 0.041 4.502 4.460 0.001 0.000 0.277 66 C C 3.014 178.042 174.990 0.063 0.000 1.275 66 C CA 0.562 59.621 59.018 0.069 0.000 1.727 66 C CB -1.576 26.180 27.740 0.028 0.000 2.010 66 C HN 0.703 nan 8.230 nan 0.000 0.486 67 G N -1.100 107.697 108.800 -0.005 0.000 2.418 67 G HA2 -0.229 3.732 3.960 0.001 0.000 0.217 67 G HA3 -0.229 3.732 3.960 0.001 0.000 0.217 67 G C 1.272 176.129 174.900 -0.073 0.000 1.158 67 G CA 0.837 45.871 45.100 -0.109 0.000 0.771 67 G HN 0.520 nan 8.290 nan 0.000 0.545 68 Y N 1.166 121.547 120.300 0.135 0.000 2.373 68 Y HA 0.210 4.760 4.550 0.001 0.000 0.293 68 Y C 2.977 179.033 175.900 0.259 0.000 1.129 68 Y CA 0.214 58.461 58.100 0.244 0.000 1.226 68 Y CB -0.274 38.326 38.460 0.233 0.000 1.000 68 Y HN 0.270 nan 8.280 nan 0.000 0.549 69 A N -0.225 122.777 122.820 0.303 0.000 1.898 69 A HA -0.037 4.283 4.320 0.001 0.000 0.216 69 A C 2.433 180.127 177.584 0.183 0.000 1.181 69 A CA 1.587 53.752 52.037 0.214 0.000 0.620 69 A CB -1.024 18.068 19.000 0.152 0.000 0.819 69 A HN 0.347 nan 8.150 nan 0.000 0.442 70 A N -1.350 121.576 122.820 0.178 0.000 1.897 70 A HA 0.014 4.334 4.320 0.001 0.000 0.215 70 A C 2.081 179.801 177.584 0.226 0.000 1.181 70 A CA 1.261 53.390 52.037 0.153 0.000 0.620 70 A CB -0.724 18.348 19.000 0.119 0.000 0.821 70 A HN 0.600 nan 8.150 nan 0.000 0.443 71 F N 1.861 121.871 119.950 0.099 0.000 2.126 71 F HA -0.269 4.258 4.527 0.001 0.000 0.299 71 F C 2.770 178.686 175.800 0.193 0.000 1.096 71 F CA 1.824 59.908 58.000 0.140 0.000 1.255 71 F CB 0.004 39.116 39.000 0.187 0.000 0.997 71 F HN 0.371 nan 8.300 nan 0.000 0.479 72 S N 0.192 116.055 115.700 0.271 0.000 2.465 72 S HA -0.187 4.283 4.470 0.001 0.000 0.241 72 S C 1.554 176.155 174.600 0.002 0.000 1.000 72 S CA 1.404 59.702 58.200 0.163 0.000 0.964 72 S CB -0.807 62.518 63.200 0.209 0.000 0.763 72 S HN 0.538 nan 8.310 nan 0.000 0.512 73 L N -0.273 120.954 121.223 0.007 0.000 2.616 73 L HA 0.380 4.721 4.340 0.001 0.000 0.229 73 L C 0.936 177.812 176.870 0.009 0.000 1.110 73 L CA -0.173 54.649 54.840 -0.029 0.000 0.884 73 L CB -0.196 41.851 42.059 -0.020 0.000 1.115 73 L HN 0.284 nan 8.230 nan 0.000 0.481 74 M N -0.312 119.298 119.600 0.015 0.000 2.163 74 M HA 0.143 4.624 4.480 0.001 0.000 0.305 74 M C 0.497 176.800 176.300 0.004 0.000 1.166 74 M CA -0.299 55.010 55.300 0.015 0.000 1.132 74 M CB 0.530 33.152 32.600 0.036 0.000 1.413 74 M HN -0.064 nan 8.290 nan 0.000 0.478 75 E N 1.218 121.412 120.200 -0.010 0.000 2.438 75 E HA -0.100 4.251 4.350 0.001 0.000 0.261 75 E C 0.574 177.076 176.600 -0.164 0.000 1.103 75 E CA 0.200 56.572 56.400 -0.048 0.000 0.959 75 E CB 0.343 30.013 29.700 -0.049 0.000 0.958 75 E HN 0.667 nan 8.360 nan 0.000 0.447 76 E N 1.104 121.075 120.200 -0.380 0.000 2.085 76 E HA -0.260 4.091 4.350 0.001 0.000 0.194 76 E C 1.139 177.481 176.600 -0.429 0.000 0.994 76 E CA 1.493 57.387 56.400 -0.843 0.000 0.801 76 E CB 0.188 29.095 29.700 -1.323 0.000 0.743 76 E HN 0.307 nan 8.360 nan 0.000 0.453 77 E N 0.093 120.146 120.200 -0.245 0.000 2.479 77 E HA 0.181 4.531 4.350 0.001 0.000 0.193 77 E C -0.539 176.044 176.600 -0.029 0.000 1.049 77 E CA 0.261 56.591 56.400 -0.117 0.000 0.870 77 E CB 0.325 29.971 29.700 -0.089 0.000 0.944 77 E HN 0.347 nan 8.360 nan 0.000 0.492 78 A N 0.212 123.019 122.820 -0.022 0.000 2.366 78 A HA 0.668 4.988 4.320 0.001 0.000 0.249 78 A C 0.203 177.912 177.584 0.208 0.000 1.084 78 A CA 0.180 52.254 52.037 0.063 0.000 0.794 78 A CB 0.521 19.552 19.000 0.052 0.000 1.034 78 A HN 0.273 nan 8.150 nan 0.000 0.491 79 A N 0.269 123.221 122.820 0.220 0.000 2.386 79 A HA 0.715 5.036 4.320 0.001 0.000 0.308 79 A C -0.560 177.145 177.584 0.202 0.000 1.128 79 A CA -0.443 51.761 52.037 0.277 0.000 0.789 79 A CB 1.330 20.398 19.000 0.113 0.000 1.325 79 A HN 1.937 nan 8.150 nan 0.000 0.437 80 V N 1.367 121.311 119.914 0.050 0.000 2.628 80 V HA 0.781 4.902 4.120 0.001 0.000 0.306 80 V C -1.448 174.590 176.094 -0.094 0.000 1.045 80 V CA -0.640 61.657 62.300 -0.006 0.000 0.905 80 V CB 1.441 33.238 31.823 -0.043 0.000 0.997 80 V HN 1.074 nan 8.190 nan 0.000 0.436 81 L N 5.158 126.354 121.223 -0.045 0.000 2.408 81 L HA 0.672 5.012 4.340 0.001 0.000 0.268 81 L C -0.228 176.624 176.870 -0.030 0.000 0.986 81 L CA 0.151 54.961 54.840 -0.049 0.000 0.820 81 L CB 2.190 44.232 42.059 -0.028 0.000 1.303 81 L HN 0.778 nan 8.230 nan 0.000 0.411 82 T N 3.727 118.264 114.554 -0.029 0.000 2.728 82 T HA 0.368 4.719 4.350 0.001 0.000 0.296 82 T C 1.060 175.754 174.700 -0.010 0.000 0.940 82 T CA -0.247 61.858 62.100 0.009 0.000 1.013 82 T CB 0.506 69.411 68.868 0.061 0.000 0.912 82 T HN 0.480 nan 8.240 nan 0.000 0.484 83 V N 4.188 124.100 119.914 -0.005 0.000 2.346 83 V HA 0.154 4.275 4.120 0.001 0.000 0.244 83 V C 0.814 176.871 176.094 -0.061 0.000 1.037 83 V CA 1.557 63.842 62.300 -0.026 0.000 1.029 83 V CB -0.610 31.207 31.823 -0.011 0.000 0.663 83 V HN 1.008 nan 8.190 nan 0.000 0.454 84 E N -0.406 119.765 120.200 -0.047 0.000 2.422 84 E HA 0.555 4.906 4.350 0.001 0.000 0.280 84 E C -1.061 175.540 176.600 0.001 0.000 1.091 84 E CA -0.907 55.416 56.400 -0.128 0.000 0.849 84 E CB 1.204 30.845 29.700 -0.098 0.000 1.353 84 E HN 0.138 nan 8.360 nan 0.000 0.449 85 F N -1.732 118.212 119.950 -0.010 0.000 2.693 85 F HA 0.831 5.358 4.527 0.001 0.000 0.309 85 F C -1.581 174.208 175.800 -0.019 0.000 1.129 85 F CA -1.072 56.919 58.000 -0.014 0.000 0.948 85 F CB 1.628 40.620 39.000 -0.013 0.000 1.315 85 F HN 0.508 nan 8.300 nan 0.000 0.447 86 K N 2.136 122.741 120.400 0.342 0.000 2.443 86 K HA 0.734 5.055 4.320 0.001 0.000 0.252 86 K C -2.136 174.519 176.600 0.092 0.000 0.933 86 K CA -0.627 55.774 56.287 0.190 0.000 0.792 86 K CB 2.281 34.825 32.500 0.074 0.000 1.185 86 K HN 0.878 nan 8.250 nan 0.000 0.425 87 V N 4.296 124.213 119.914 0.004 0.000 2.735 87 V HA 0.544 4.665 4.120 0.001 0.000 0.310 87 V C -1.213 174.615 176.094 -0.443 0.000 1.061 87 V CA -0.799 61.340 62.300 -0.270 0.000 0.913 87 V CB 1.959 33.541 31.823 -0.402 0.000 1.005 87 V HN 0.793 nan 8.190 nan 0.000 0.428 88 N N 4.937 123.346 118.700 -0.484 0.000 2.342 88 N HA 0.483 5.224 4.740 0.001 0.000 0.293 88 N C -1.626 173.564 175.510 -0.533 0.000 1.026 88 N CA -0.180 52.635 53.050 -0.391 0.000 0.857 88 N CB 1.833 40.212 38.487 -0.180 0.000 1.256 88 N HN 0.522 nan 8.380 nan 0.000 0.484 89 F N 2.466 122.406 119.950 -0.017 0.000 2.391 89 F HA 0.272 4.799 4.527 0.001 0.000 0.359 89 F C 1.206 176.977 175.800 -0.047 0.000 1.122 89 F CA -0.646 57.333 58.000 -0.034 0.000 1.120 89 F CB 0.984 39.968 39.000 -0.025 0.000 1.142 89 F HN 0.345 nan 8.300 nan 0.000 0.483 90 L N 2.145 123.403 121.223 0.059 0.000 2.249 90 L HA 0.167 4.507 4.340 0.001 0.000 0.207 90 L C 0.434 177.299 176.870 -0.008 0.000 1.090 90 L CA 0.739 55.579 54.840 0.000 0.000 0.802 90 L CB -0.538 41.488 42.059 -0.054 0.000 0.947 90 L HN 0.472 nan 8.230 nan 0.000 0.453 91 N N -1.344 117.351 118.700 -0.008 0.000 2.591 91 N HA 0.315 5.056 4.740 0.001 0.000 0.263 91 N C -2.791 172.655 175.510 -0.106 0.000 1.308 91 N CA -1.009 52.001 53.050 -0.066 0.000 0.837 91 N CB 1.856 40.293 38.487 -0.083 0.000 1.548 91 N HN -0.264 nan 8.380 nan 0.000 0.493 92 P HA 0.066 nan 4.420 nan 0.000 0.267 92 P C -0.691 176.442 177.300 -0.279 0.000 1.200 92 P CA -0.173 62.643 63.100 -0.473 0.000 0.772 92 P CB 0.425 31.432 31.700 -1.155 0.000 0.855 93 A N 2.865 125.618 122.820 -0.110 0.000 3.037 93 A HA 0.187 4.508 4.320 0.001 0.000 0.272 93 A C 0.684 178.520 177.584 0.421 0.000 1.723 93 A CA -0.396 51.750 52.037 0.182 0.000 1.413 93 A CB -0.956 18.088 19.000 0.074 0.000 1.112 93 A HN 0.615 nan 8.150 nan 0.000 0.606 94 E N 1.028 121.411 120.200 0.305 0.000 2.183 94 E HA 0.755 5.106 4.350 0.001 0.000 0.271 94 E C 0.033 176.751 176.600 0.198 0.000 0.919 94 E CA -0.536 56.089 56.400 0.375 0.000 0.781 94 E CB 1.845 31.699 29.700 0.256 0.000 1.140 94 E HN 0.666 nan 8.360 nan 0.000 0.402 95 G N 1.810 110.674 108.800 0.107 0.000 2.337 95 G HA2 -0.047 3.913 3.960 0.001 0.000 0.298 95 G HA3 -0.047 3.913 3.960 0.001 0.000 0.298 95 G C -0.141 174.626 174.900 -0.222 0.000 1.335 95 G CA -0.109 44.887 45.100 -0.174 0.000 0.875 95 G HN 0.615 nan 8.290 nan 0.000 0.579 96 E N -0.815 119.265 120.200 -0.200 0.000 2.400 96 E HA 0.204 4.555 4.350 0.001 0.000 0.195 96 E C 0.985 177.586 176.600 0.001 0.000 1.012 96 E CA 0.249 56.608 56.400 -0.069 0.000 0.875 96 E CB 1.073 30.742 29.700 -0.052 0.000 0.859 96 E HN 0.492 nan 8.360 nan 0.000 0.498 97 R N -0.321 120.038 120.500 -0.234 0.000 2.680 97 R HA 0.502 4.843 4.340 0.001 0.000 0.269 97 R C -1.920 174.144 176.300 -0.394 0.000 1.026 97 R CA -0.584 55.449 56.100 -0.111 0.000 0.889 97 R CB 1.529 31.769 30.300 -0.100 0.000 1.241 97 R HN -0.050 nan 8.270 nan 0.000 0.463 98 F N 0.882 121.006 119.950 0.290 0.000 2.565 98 F HA 0.753 5.281 4.527 0.001 0.000 0.313 98 F C -0.205 175.640 175.800 0.075 0.000 1.091 98 F CA -0.721 57.381 58.000 0.170 0.000 0.915 98 F CB 2.533 41.583 39.000 0.083 0.000 1.208 98 F HN 0.604 nan 8.300 nan 0.000 0.453 99 A N 2.141 124.991 122.820 0.050 0.000 2.365 99 A HA 0.883 5.204 4.320 0.001 0.000 0.318 99 A C -1.780 175.627 177.584 -0.296 0.000 1.091 99 A CA -0.527 51.555 52.037 0.074 0.000 0.763 99 A CB 0.676 19.884 19.000 0.346 0.000 1.248 99 A HN 0.590 nan 8.150 nan 0.000 0.442 100 F N 1.293 121.421 119.950 0.296 0.000 2.500 100 F HA 0.477 5.005 4.527 0.001 0.000 0.349 100 F C 0.437 176.361 175.800 0.207 0.000 1.127 100 F CA -0.305 57.836 58.000 0.235 0.000 0.998 100 F CB 1.954 41.060 39.000 0.177 0.000 1.237 100 F HN 0.509 nan 8.300 nan 0.000 0.439 101 R N 2.376 123.085 120.500 0.347 0.000 2.229 101 R HA 0.802 5.142 4.340 0.001 0.000 0.332 101 R C -0.537 175.886 176.300 0.204 0.000 0.989 101 R CA -0.569 55.684 56.100 0.256 0.000 0.842 101 R CB 1.493 31.938 30.300 0.240 0.000 1.119 101 R HN 0.669 nan 8.270 nan 0.000 0.456 102 A N 3.046 125.969 122.820 0.171 0.000 2.355 102 A HA 0.572 4.893 4.320 0.001 0.000 0.324 102 A C -0.858 176.791 177.584 0.109 0.000 1.117 102 A CA -0.755 51.363 52.037 0.134 0.000 0.785 102 A CB 1.087 20.171 19.000 0.140 0.000 1.254 102 A HN 0.819 nan 8.150 nan 0.000 0.453 103 E N 0.851 121.103 120.200 0.086 0.000 2.321 103 E HA 0.512 4.863 4.350 0.001 0.000 0.278 103 E C -1.551 175.084 176.600 0.057 0.000 0.902 103 E CA -0.871 55.570 56.400 0.069 0.000 0.758 103 E CB 1.508 31.243 29.700 0.058 0.000 1.213 103 E HN 0.287 nan 8.360 nan 0.000 0.426 104 V N 3.373 123.318 119.914 0.052 0.000 2.655 104 V HA -0.034 4.086 4.120 0.001 0.000 0.300 104 V C 0.965 177.078 176.094 0.033 0.000 1.044 104 V CA 0.072 62.398 62.300 0.044 0.000 1.095 104 V CB 1.228 33.074 31.823 0.038 0.000 0.952 104 V HN 0.765 nan 8.190 nan 0.000 0.485 105 V N 3.663 123.596 119.914 0.031 0.000 2.685 105 V HA 0.157 4.278 4.120 0.001 0.000 0.244 105 V C 0.710 176.816 176.094 0.020 0.000 1.054 105 V CA 0.975 63.290 62.300 0.024 0.000 1.076 105 V CB -0.059 31.779 31.823 0.024 0.000 0.725 105 V HN 0.867 nan 8.190 nan 0.000 0.467 106 K N 1.602 122.015 120.400 0.022 0.000 2.656 106 K HA 0.305 4.625 4.320 0.001 0.000 0.253 106 K C -3.114 173.498 176.600 0.021 0.000 1.002 106 K CA -1.399 54.899 56.287 0.018 0.000 0.880 106 K CB 2.664 35.174 32.500 0.016 0.000 1.232 106 K HN 0.021 nan 8.250 nan 0.000 0.456 107 P HA 0.245 nan 4.420 nan 0.000 0.258 107 P C -0.416 176.894 177.300 0.017 0.000 1.647 107 P CA -0.105 63.007 63.100 0.020 0.000 1.099 107 P CB 1.294 33.002 31.700 0.013 0.000 1.604 108 G N 2.922 111.734 108.800 0.020 0.000 2.601 108 G HA2 0.267 4.228 3.960 0.001 0.000 0.317 108 G HA3 0.267 4.228 3.960 0.001 0.000 0.317 108 G C 1.002 175.913 174.900 0.019 0.000 1.246 108 G CA -0.787 44.323 45.100 0.017 0.000 1.012 108 G HN 0.201 nan 8.290 nan 0.000 0.494 109 R N -1.277 119.233 120.500 0.016 0.000 2.133 109 R HA -0.126 4.214 4.340 0.001 0.000 0.245 109 R C 2.208 178.520 176.300 0.020 0.000 1.137 109 R CA 2.394 58.504 56.100 0.017 0.000 0.947 109 R CB -0.431 29.877 30.300 0.013 0.000 0.865 109 R HN 0.493 nan 8.270 nan 0.000 0.437 110 T N -0.590 113.976 114.554 0.020 0.000 3.056 110 T HA 0.185 4.536 4.350 0.001 0.000 0.243 110 T C -0.196 174.519 174.700 0.025 0.000 0.995 110 T CA -0.056 62.057 62.100 0.021 0.000 1.091 110 T CB 0.392 69.269 68.868 0.015 0.000 0.990 110 T HN -0.164 nan 8.240 nan 0.000 0.464 111 L N 1.826 123.062 121.223 0.022 0.000 2.317 111 L HA 0.578 4.919 4.340 0.001 0.000 0.281 111 L C -0.119 176.769 176.870 0.029 0.000 1.024 111 L CA -0.080 54.775 54.840 0.025 0.000 0.810 111 L CB 1.579 43.649 42.059 0.019 0.000 1.240 111 L HN -0.009 nan 8.230 nan 0.000 0.427 112 T N 2.204 116.780 114.554 0.035 0.000 2.881 112 T HA 0.637 4.988 4.350 0.001 0.000 0.290 112 T C -0.776 173.948 174.700 0.040 0.000 1.000 112 T CA -0.417 61.706 62.100 0.039 0.000 0.978 112 T CB 1.863 70.762 68.868 0.051 0.000 0.997 112 T HN 0.174 nan 8.240 nan 0.000 0.443 113 V N 2.588 122.523 119.914 0.036 0.000 2.435 113 V HA 0.882 5.003 4.120 0.001 0.000 0.290 113 V C 0.060 176.179 176.094 0.040 0.000 1.030 113 V CA -0.556 61.766 62.300 0.037 0.000 0.881 113 V CB 1.297 33.138 31.823 0.030 0.000 0.983 113 V HN 1.100 nan 8.190 nan 0.000 0.445 114 A N 3.181 126.028 122.820 0.045 0.000 2.515 114 A HA 0.901 5.222 4.320 0.001 0.000 0.296 114 A C -0.488 177.120 177.584 0.040 0.000 1.094 114 A CA -0.555 51.510 52.037 0.047 0.000 0.718 114 A CB 2.329 21.363 19.000 0.058 0.000 1.307 114 A HN 0.706 nan 8.150 nan 0.000 0.408 115 T N -0.584 113.993 114.554 0.038 0.000 2.916 115 T HA 0.816 5.166 4.350 0.001 0.000 0.292 115 T C -0.658 174.065 174.700 0.038 0.000 1.055 115 T CA 0.281 62.397 62.100 0.027 0.000 1.009 115 T CB 1.440 70.321 68.868 0.021 0.000 1.118 115 T HN 2.179 nan 8.240 nan 0.000 0.497 116 A N 1.855 124.688 122.820 0.023 0.000 2.606 116 A HA 0.782 5.103 4.320 0.001 0.000 0.293 116 A C -0.803 176.787 177.584 0.011 0.000 1.082 116 A CA -0.710 51.357 52.037 0.050 0.000 0.685 116 A CB 1.841 20.881 19.000 0.067 0.000 1.284 116 A HN 0.785 nan 8.150 nan 0.000 0.408 117 T N 0.804 115.377 114.554 0.031 0.000 2.916 117 T HA 0.699 5.050 4.350 0.001 0.000 0.298 117 T C -0.357 174.218 174.700 -0.210 0.000 1.031 117 T CA 0.193 62.203 62.100 -0.150 0.000 0.993 117 T CB 1.659 70.392 68.868 -0.226 0.000 1.045 117 T HN 1.547 nan 8.240 nan 0.000 0.454 118 A N 2.726 125.337 122.820 -0.348 0.000 2.305 118 A HA 0.844 5.165 4.320 0.001 0.000 0.322 118 A C -1.527 175.696 177.584 -0.602 0.000 1.187 118 A CA -0.547 51.282 52.037 -0.347 0.000 0.825 118 A CB 0.473 19.402 19.000 -0.118 0.000 1.164 118 A HN 0.775 nan 8.150 nan 0.000 0.498 119 Y N 0.140 120.273 120.300 -0.279 0.000 2.499 119 Y HA 0.657 5.207 4.550 0.001 0.000 0.347 119 Y C 0.389 176.095 175.900 -0.323 0.000 0.987 119 Y CA -0.579 57.339 58.100 -0.303 0.000 1.044 119 Y CB 2.329 40.549 38.460 -0.401 0.000 1.245 119 Y HN 0.856 nan 8.280 nan 0.000 0.461 120 A N 2.207 124.887 122.820 -0.233 0.000 2.355 120 A HA 0.803 5.123 4.320 0.001 0.000 0.317 120 A C -1.807 175.482 177.584 -0.492 0.000 1.094 120 A CA -0.622 51.227 52.037 -0.312 0.000 0.764 120 A CB 0.307 19.260 19.000 -0.077 0.000 1.230 120 A HN 0.559 nan 8.150 nan 0.000 0.448 121 F N 2.201 121.968 119.950 -0.305 0.000 2.334 121 F HA 0.525 5.053 4.527 0.001 0.000 0.367 121 F C 1.105 176.781 175.800 -0.208 0.000 1.115 121 F CA -0.269 57.612 58.000 -0.198 0.000 1.116 121 F CB 1.413 40.309 39.000 -0.173 0.000 1.230 121 F HN 0.861 nan 8.300 nan 0.000 0.484 122 R N 1.122 121.602 120.500 -0.033 0.000 1.776 122 R HA 0.206 4.547 4.340 0.001 0.000 0.146 122 R C -0.158 176.133 176.300 -0.015 0.000 2.057 122 R CA -0.190 55.885 56.100 -0.041 0.000 1.641 122 R CB 0.102 30.372 30.300 -0.050 0.000 1.256 122 R HN 0.347 nan 8.270 nan 0.000 0.478 123 D N 0.993 121.384 120.400 -0.015 0.000 2.845 123 D HA 0.169 4.809 4.640 0.001 0.000 0.235 123 D C -0.138 176.163 176.300 0.002 0.000 1.158 123 D CA 0.625 54.621 54.000 -0.008 0.000 0.990 123 D CB 0.318 41.112 40.800 -0.010 0.000 1.094 123 D HN 0.787 nan 8.370 nan 0.000 0.486 124 G N 1.738 110.548 108.800 0.017 0.000 2.283 124 G HA2 -0.305 3.656 3.960 0.001 0.000 0.280 124 G HA3 -0.305 3.656 3.960 0.001 0.000 0.280 124 G C 0.133 175.053 174.900 0.034 0.000 1.029 124 G CA 0.315 45.433 45.100 0.030 0.000 0.840 124 G HN 0.465 nan 8.290 nan 0.000 0.505 125 E N -1.140 119.079 120.200 0.031 0.000 2.446 125 E HA 0.571 4.922 4.350 0.001 0.000 0.276 125 E C -0.673 175.881 176.600 -0.077 0.000 0.969 125 E CA -0.892 55.503 56.400 -0.007 0.000 0.800 125 E CB 1.724 31.405 29.700 -0.031 0.000 1.341 125 E HN 0.220 nan 8.360 nan 0.000 0.460 126 E N 1.779 121.885 120.200 -0.157 0.000 2.185 126 E HA 0.372 4.723 4.350 0.001 0.000 0.261 126 E C -1.173 175.303 176.600 -0.207 0.000 0.879 126 E CA -0.516 55.651 56.400 -0.389 0.000 0.756 126 E CB 0.935 30.363 29.700 -0.453 0.000 1.152 126 E HN 0.312 nan 8.360 nan 0.000 0.416 127 R N 2.229 122.611 120.500 -0.197 0.000 2.670 127 R HA 0.560 4.900 4.340 0.001 0.000 0.289 127 R C -0.783 175.469 176.300 -0.081 0.000 0.965 127 R CA -0.892 55.154 56.100 -0.090 0.000 0.899 127 R CB 2.095 32.337 30.300 -0.097 0.000 1.173 127 R HN 0.521 nan 8.270 nan 0.000 0.456 128 A N 3.097 125.861 122.820 -0.094 0.000 2.440 128 A HA 0.252 4.572 4.320 0.001 0.000 0.251 128 A C 1.041 178.494 177.584 -0.218 0.000 1.089 128 A CA -0.278 51.563 52.037 -0.325 0.000 0.779 128 A CB -0.183 18.633 19.000 -0.307 0.000 1.022 128 A HN 0.956 nan 8.150 nan 0.000 0.492 129 I N -1.229 119.205 120.570 -0.227 0.000 4.323 129 I HA 0.637 4.808 4.170 0.001 0.000 0.328 129 I C 0.473 176.569 176.117 -0.035 0.000 1.310 129 I CA 0.416 61.666 61.300 -0.082 0.000 1.186 129 I CB 0.294 38.296 38.000 0.004 0.000 1.130 129 I HN 0.624 nan 8.210 nan 0.000 0.411 130 A N 0.486 123.227 122.820 -0.131 0.000 2.599 130 A HA 0.689 5.010 4.320 0.001 0.000 0.294 130 A C -0.839 176.622 177.584 -0.205 0.000 1.055 130 A CA -0.263 51.689 52.037 -0.143 0.000 0.683 130 A CB 1.507 20.475 19.000 -0.053 0.000 1.278 130 A HN 0.086 nan 8.150 nan 0.000 0.412 131 T N 1.312 115.733 114.554 -0.222 0.000 2.886 131 T HA 0.690 5.040 4.350 0.001 0.000 0.292 131 T C -0.810 173.783 174.700 -0.178 0.000 1.012 131 T CA -0.332 61.665 62.100 -0.172 0.000 0.982 131 T CB 0.822 69.608 68.868 -0.137 0.000 1.018 131 T HN 1.091 nan 8.240 nan 0.000 0.451 132 M N 3.285 122.809 119.600 -0.127 0.000 2.518 132 M HA 0.632 5.113 4.480 0.001 0.000 0.300 132 M C -1.534 174.736 176.300 -0.050 0.000 1.175 132 M CA -0.372 54.856 55.300 -0.120 0.000 0.890 132 M CB 2.405 34.891 32.600 -0.191 0.000 1.710 132 M HN 0.594 nan 8.290 nan 0.000 0.453 133 T N 2.903 117.452 114.554 -0.009 0.000 2.881 133 T HA 0.802 5.152 4.350 0.001 0.000 0.291 133 T C -1.237 173.510 174.700 0.078 0.000 0.990 133 T CA -0.546 61.569 62.100 0.026 0.000 0.976 133 T CB 1.436 70.317 68.868 0.022 0.000 0.970 133 T HN 0.733 nan 8.240 nan 0.000 0.438 134 A N 2.600 125.469 122.820 0.082 0.000 2.413 134 A HA 0.874 5.195 4.320 0.001 0.000 0.307 134 A C -0.239 177.399 177.584 0.091 0.000 1.087 134 A CA -0.794 51.326 52.037 0.138 0.000 0.750 134 A CB 1.441 20.535 19.000 0.157 0.000 1.296 134 A HN 0.624 nan 8.150 nan 0.000 0.423 135 T N 1.908 116.515 114.554 0.087 0.000 2.779 135 T HA 0.598 4.948 4.350 0.001 0.000 0.280 135 T C -0.566 174.164 174.700 0.048 0.000 0.987 135 T CA 0.003 62.135 62.100 0.053 0.000 0.966 135 T CB 0.284 69.172 68.868 0.034 0.000 0.933 135 T HN 0.441 nan 8.240 nan 0.000 0.442 136 L N 2.917 124.166 121.223 0.043 0.000 2.333 136 L HA 0.713 5.054 4.340 0.001 0.000 0.269 136 L C -0.294 176.595 176.870 0.032 0.000 1.010 136 L CA -0.895 53.966 54.840 0.035 0.000 0.818 136 L CB 2.096 44.180 42.059 0.041 0.000 1.306 136 L HN 0.483 nan 8.230 nan 0.000 0.430 137 M N 1.783 121.398 119.600 0.025 0.000 2.383 137 M HA 0.733 5.214 4.480 0.001 0.000 0.325 137 M C -0.852 175.472 176.300 0.039 0.000 1.092 137 M CA -0.572 54.744 55.300 0.026 0.000 0.961 137 M CB 1.961 34.569 32.600 0.014 0.000 1.672 137 M HN 0.726 nan 8.290 nan 0.000 0.438 138 A N 4.444 127.293 122.820 0.048 0.000 2.309 138 A HA 0.494 4.814 4.320 0.001 0.000 0.290 138 A C -1.000 176.613 177.584 0.049 0.000 1.206 138 A CA -0.582 51.495 52.037 0.066 0.000 0.850 138 A CB 0.174 19.212 19.000 0.063 0.000 1.118 138 A HN 0.794 nan 8.150 nan 0.000 0.523 139 L N 5.794 127.052 121.223 0.057 0.000 2.282 139 L HA 0.388 4.729 4.340 0.001 0.000 0.287 139 L C 0.237 177.132 176.870 0.042 0.000 1.075 139 L CA -0.467 54.397 54.840 0.040 0.000 0.839 139 L CB 0.027 42.106 42.059 0.034 0.000 1.219 139 L HN 0.597 nan 8.230 nan 0.000 0.434 140 I N 4.080 124.666 120.570 0.027 0.000 2.664 140 I HA 0.532 4.703 4.170 0.001 0.000 0.284 140 I C 0.996 177.121 176.117 0.014 0.000 1.154 140 I CA 0.236 61.547 61.300 0.018 0.000 1.402 140 I CB -0.855 37.151 38.000 0.010 0.000 1.395 140 I HN 0.860 nan 8.210 nan 0.000 0.545 141 G N 0.000 108.807 108.800 0.011 0.000 5.446 141 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 141 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 141 G CA 0.000 45.104 45.100 0.007 0.000 0.502 141 G HN 0.000 nan 8.290 nan 0.000 0.925