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 2z4m_1_G DATA FIRST_RESID 2 DATA SEQUENCE RRRVIGQRKI LPDPKFGSEL LAKFVNILMV DGKKSTAESI VYSALETLAQ DATA SEQUENCE RSGKSELEAF EVALENVRPT VEVKSRRVGG STYQVPVEVR PVRRNALAMR DATA SEQUENCE WIVEAARKRG DKSMALRLAN ELSDAAENKG TAVKKREDVH RMAEANKAFA DATA SEQUENCE HY 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 0.000 176.299 176.300 -0.001 0.000 0.893 2 R CA 0.000 56.099 56.100 -0.001 0.000 0.921 2 R CB 0.000 30.299 30.300 -0.001 0.000 0.687 3 R N 1.759 122.258 120.500 -0.001 0.000 2.435 3 R HA 0.238 4.579 4.340 0.000 0.000 0.221 3 R C 0.311 176.611 176.300 -0.000 0.000 0.885 3 R CA -0.498 55.602 56.100 -0.001 0.000 1.018 3 R CB 0.285 30.585 30.300 -0.001 0.000 1.259 3 R HN 0.186 nan 8.270 nan 0.000 0.597 4 R N 2.438 122.938 120.500 -0.000 0.000 2.325 4 R HA 0.199 4.539 4.340 0.000 0.000 0.323 4 R C -0.942 175.359 176.300 0.000 0.000 1.177 4 R CA -0.184 55.916 56.100 0.000 0.000 1.018 4 R CB 0.525 30.825 30.300 0.000 0.000 1.070 4 R HN 0.015 nan 8.270 nan 0.000 0.495 5 V N 6.792 126.706 119.914 0.001 0.000 2.508 5 V HA 0.203 4.323 4.120 0.000 0.000 0.281 5 V C 0.732 176.827 176.094 0.001 0.000 1.041 5 V CA -0.062 62.238 62.300 0.001 0.000 1.016 5 V CB 0.594 32.417 31.823 0.001 0.000 0.984 5 V HN 0.646 nan 8.190 nan 0.000 0.478 6 I N 3.556 124.126 120.570 0.001 0.000 2.474 6 I HA 0.622 4.792 4.170 0.000 0.000 0.294 6 I C 0.913 177.031 176.117 0.001 0.000 1.005 6 I CA -0.210 61.091 61.300 0.001 0.000 1.113 6 I CB 1.998 39.999 38.000 0.001 0.000 1.289 6 I HN 0.737 nan 8.210 nan 0.000 0.436 7 G N 3.303 112.104 108.800 0.002 0.000 2.641 7 G HA2 0.338 4.298 3.960 0.000 0.000 0.239 7 G HA3 0.338 4.298 3.960 0.000 0.000 0.239 7 G C -0.601 174.301 174.900 0.002 0.000 1.402 7 G CA -0.241 44.860 45.100 0.002 0.000 1.046 7 G HN 0.541 nan 8.290 nan 0.000 0.565 8 Q N -0.254 119.548 119.800 0.003 0.000 2.286 8 Q HA 0.290 4.630 4.340 0.000 0.000 0.257 8 Q C 0.268 176.270 176.000 0.004 0.000 0.941 8 Q CA -0.307 55.498 55.803 0.003 0.000 0.912 8 Q CB 0.839 29.579 28.738 0.004 0.000 1.192 8 Q HN 0.441 nan 8.270 nan 0.000 0.410 9 R N 3.730 124.232 120.500 0.004 0.000 2.242 9 R HA 0.138 4.479 4.340 0.000 0.000 0.334 9 R C -0.670 175.635 176.300 0.007 0.000 1.071 9 R CA -0.517 55.586 56.100 0.005 0.000 0.922 9 R CB 0.353 30.655 30.300 0.004 0.000 1.023 9 R HN 0.656 nan 8.270 nan 0.000 0.458 10 K N 4.607 125.012 120.400 0.008 0.000 2.437 10 K HA -0.025 4.295 4.320 0.000 0.000 0.277 10 K C -0.698 175.909 176.600 0.013 0.000 1.073 10 K CA 0.297 56.590 56.287 0.011 0.000 1.105 10 K CB 0.135 32.641 32.500 0.010 0.000 0.881 10 K HN 0.405 nan 8.250 nan 0.000 0.475 11 I N 4.257 124.836 120.570 0.016 0.000 2.577 11 I HA 0.152 4.322 4.170 0.000 0.000 0.300 11 I C 0.060 176.190 176.117 0.022 0.000 0.990 11 I CA -0.777 60.534 61.300 0.018 0.000 1.283 11 I CB 0.886 38.898 38.000 0.021 0.000 1.411 11 I HN 0.408 nan 8.210 nan 0.000 0.515 12 L N 7.299 128.537 121.223 0.024 0.000 2.410 12 L HA 0.311 4.651 4.340 0.000 0.000 0.273 12 L C -1.904 174.988 176.870 0.037 0.000 1.144 12 L CA -1.338 53.519 54.840 0.029 0.000 0.863 12 L CB 0.378 42.455 42.059 0.028 0.000 1.140 12 L HN 0.454 nan 8.230 nan 0.000 0.463 13 P HA -0.051 nan 4.420 nan 0.000 0.267 13 P C -0.368 176.974 177.300 0.070 0.000 1.201 13 P CA -0.283 62.847 63.100 0.049 0.000 0.775 13 P CB 0.565 32.292 31.700 0.045 0.000 0.854 14 D N 2.932 123.384 120.400 0.087 0.000 2.533 14 D HA -0.062 4.578 4.640 0.000 0.000 0.236 14 D C -1.091 175.307 176.300 0.163 0.000 1.137 14 D CA -0.961 53.125 54.000 0.143 0.000 0.867 14 D CB 0.866 41.761 40.800 0.158 0.000 1.170 14 D HN 0.221 nan 8.370 nan 0.000 0.474 15 P HA -0.136 nan 4.420 nan 0.000 0.213 15 P C 1.272 178.597 177.300 0.042 0.000 1.170 15 P CA 0.933 64.100 63.100 0.111 0.000 0.889 15 P CB 0.178 31.954 31.700 0.126 0.000 0.782 16 K N -1.864 118.551 120.400 0.026 0.000 2.442 16 K HA -0.071 4.249 4.320 0.000 0.000 0.198 16 K C 0.993 177.340 176.600 -0.422 0.000 1.044 16 K CA 1.040 57.144 56.287 -0.305 0.000 0.948 16 K CB -0.079 31.941 32.500 -0.800 0.000 0.762 16 K HN 0.096 nan 8.250 nan 0.000 0.472 17 F N -2.040 117.879 119.950 -0.052 0.000 1.939 17 F HA 0.288 4.815 4.527 0.000 0.000 0.225 17 F C 1.032 176.822 175.800 -0.017 0.000 1.213 17 F CA 0.201 58.180 58.000 -0.036 0.000 1.303 17 F CB 0.734 39.720 39.000 -0.023 0.000 1.808 17 F HN -0.060 nan 8.300 nan 0.000 0.329 18 G N 0.652 109.592 108.800 0.234 0.000 2.334 18 G HA2 0.152 4.112 3.960 0.000 0.000 0.222 18 G HA3 0.152 4.112 3.960 0.000 0.000 0.222 18 G C -0.865 174.088 174.900 0.089 0.000 1.077 18 G CA -0.151 45.020 45.100 0.119 0.000 0.861 18 G HN 0.516 nan 8.290 nan 0.000 0.508 19 S N -0.456 115.289 115.700 0.076 0.000 2.498 19 S HA 0.601 5.071 4.470 0.000 0.000 0.317 19 S C 0.858 175.472 174.600 0.025 0.000 1.090 19 S CA -0.391 57.828 58.200 0.032 0.000 1.089 19 S CB 2.182 65.374 63.200 -0.014 0.000 0.997 19 S HN 0.233 nan 8.310 nan 0.000 0.470 20 E N 1.904 122.124 120.200 0.033 0.000 2.070 20 E HA -0.222 4.128 4.350 0.000 0.000 0.197 20 E C 1.928 178.554 176.600 0.043 0.000 1.004 20 E CA 1.826 58.248 56.400 0.036 0.000 0.805 20 E CB -0.651 29.068 29.700 0.033 0.000 0.744 20 E HN 0.864 nan 8.360 nan 0.000 0.451 21 L N -0.490 120.764 121.223 0.052 0.000 1.971 21 L HA -0.208 4.132 4.340 0.000 0.000 0.215 21 L C 2.602 179.535 176.870 0.105 0.000 1.072 21 L CA 1.501 56.398 54.840 0.094 0.000 0.758 21 L CB -0.937 41.200 42.059 0.130 0.000 0.889 21 L HN 0.020 nan 8.230 nan 0.000 0.433 22 L N 0.129 121.340 121.223 -0.021 0.000 2.079 22 L HA -0.215 4.125 4.340 0.000 0.000 0.210 22 L C 2.991 179.843 176.870 -0.030 0.000 1.081 22 L CA 1.311 56.016 54.840 -0.225 0.000 0.752 22 L CB -0.506 41.276 42.059 -0.462 0.000 0.896 22 L HN 0.494 nan 8.230 nan 0.000 0.433 23 A N -0.111 122.717 122.820 0.015 0.000 1.841 23 A HA -0.322 3.998 4.320 0.000 0.000 0.216 23 A C 2.317 179.939 177.584 0.062 0.000 1.199 23 A CA 2.225 54.289 52.037 0.045 0.000 0.621 23 A CB -0.637 18.391 19.000 0.046 0.000 0.835 23 A HN 0.360 nan 8.150 nan 0.000 0.445 24 K N -1.669 118.774 120.400 0.071 0.000 2.218 24 K HA -0.186 4.134 4.320 0.000 0.000 0.205 24 K C 1.694 178.339 176.600 0.075 0.000 1.046 24 K CA 1.564 57.887 56.287 0.059 0.000 0.933 24 K CB -0.330 32.204 32.500 0.055 0.000 0.728 24 K HN 0.461 nan 8.250 nan 0.000 0.454 25 F N 0.763 120.707 119.950 -0.010 0.000 2.134 25 F HA -0.223 4.304 4.527 0.000 0.000 0.299 25 F C 1.908 177.682 175.800 -0.042 0.000 1.097 25 F CA 1.612 59.613 58.000 0.002 0.000 1.264 25 F CB -0.341 38.680 39.000 0.036 0.000 1.001 25 F HN -0.055 nan 8.300 nan 0.000 0.479 26 V N -0.262 119.691 119.914 0.064 0.000 2.407 26 V HA -0.263 3.857 4.120 0.000 0.000 0.248 26 V C 1.970 178.002 176.094 -0.102 0.000 1.055 26 V CA 2.394 64.664 62.300 -0.051 0.000 1.049 26 V CB -0.990 30.808 31.823 -0.041 0.000 0.662 26 V HN 0.443 nan 8.190 nan 0.000 0.455 27 N N 0.647 119.306 118.700 -0.068 0.000 2.270 27 N HA -0.040 4.700 4.740 0.000 0.000 0.181 27 N C 1.882 177.330 175.510 -0.104 0.000 1.016 27 N CA 1.858 54.870 53.050 -0.064 0.000 0.870 27 N CB -0.167 38.301 38.487 -0.032 0.000 0.979 27 N HN 0.450 nan 8.380 nan 0.000 0.431 28 I N 1.484 121.959 120.570 -0.158 0.000 2.226 28 I HA -0.172 3.998 4.170 0.000 0.000 0.245 28 I C 2.330 178.312 176.117 -0.225 0.000 1.100 28 I CA 0.802 61.987 61.300 -0.192 0.000 1.374 28 I CB -0.927 36.917 38.000 -0.260 0.000 1.057 28 I HN 0.122 nan 8.210 nan 0.000 0.413 29 L N -0.357 120.678 121.223 -0.313 0.000 2.270 29 L HA 0.041 4.381 4.340 0.000 0.000 0.210 29 L C 1.574 178.360 176.870 -0.141 0.000 1.104 29 L CA 0.176 54.864 54.840 -0.253 0.000 0.804 29 L CB 0.215 42.080 42.059 -0.324 0.000 0.937 29 L HN 0.141 nan 8.230 nan 0.000 0.450 30 M N 0.210 119.739 119.600 -0.120 0.000 2.228 30 M HA 0.149 4.629 4.480 0.000 0.000 0.303 30 M C -0.737 175.530 176.300 -0.056 0.000 1.099 30 M CA 0.625 55.882 55.300 -0.071 0.000 1.171 30 M CB 0.896 33.463 32.600 -0.055 0.000 1.412 30 M HN -0.007 nan 8.290 nan 0.000 0.447 31 V N 2.693 122.585 119.914 -0.037 0.000 3.147 31 V HA 0.267 4.387 4.120 0.000 0.000 0.299 31 V C -1.206 174.877 176.094 -0.019 0.000 1.302 31 V CA -0.293 61.990 62.300 -0.029 0.000 1.015 31 V CB 2.127 33.934 31.823 -0.027 0.000 1.086 31 V HN 1.023 nan 8.190 nan 0.000 0.437 32 D N 3.626 124.017 120.400 -0.015 0.000 2.882 32 D HA -0.169 4.471 4.640 0.000 0.000 0.229 32 D C 1.116 177.411 176.300 -0.008 0.000 1.167 32 D CA 2.377 56.371 54.000 -0.010 0.000 0.759 32 D CB -1.314 39.481 40.800 -0.008 0.000 1.088 32 D HN 1.922 nan 8.370 nan 0.000 0.425 33 G N -0.374 108.420 108.800 -0.010 0.000 2.168 33 G HA2 -0.409 3.551 3.960 0.000 0.000 0.257 33 G HA3 -0.409 3.551 3.960 0.000 0.000 0.257 33 G C 0.230 175.127 174.900 -0.005 0.000 0.997 33 G CA 0.678 45.773 45.100 -0.007 0.000 0.708 33 G HN 0.498 nan 8.290 nan 0.000 0.520 34 K N 0.195 120.591 120.400 -0.007 0.000 2.222 34 K HA 0.318 4.638 4.320 0.000 0.000 0.243 34 K C 1.312 177.909 176.600 -0.004 0.000 1.160 34 K CA -0.248 56.038 56.287 -0.003 0.000 1.090 34 K CB 0.811 33.309 32.500 -0.003 0.000 1.694 34 K HN 0.245 nan 8.250 nan 0.000 0.361 35 K N 1.101 121.501 120.400 0.001 0.000 2.283 35 K HA -0.143 4.177 4.320 0.000 0.000 0.202 35 K C 1.857 178.466 176.600 0.015 0.000 1.048 35 K CA 1.440 57.730 56.287 0.004 0.000 0.948 35 K CB 0.236 32.742 32.500 0.011 0.000 0.742 35 K HN 0.484 nan 8.250 nan 0.000 0.458 36 S N -0.588 115.125 115.700 0.021 0.000 2.325 36 S HA -0.106 4.364 4.470 0.000 0.000 0.214 36 S C 1.946 176.565 174.600 0.032 0.000 1.031 36 S CA 1.466 59.688 58.200 0.035 0.000 0.972 36 S CB -0.777 62.442 63.200 0.032 0.000 0.908 36 S HN 0.202 nan 8.310 nan 0.000 0.453 37 T N 3.225 117.791 114.554 0.019 0.000 2.680 37 T HA -0.156 4.194 4.350 0.000 0.000 0.268 37 T C 2.121 176.825 174.700 0.006 0.000 1.033 37 T CA 1.823 63.932 62.100 0.015 0.000 1.152 37 T CB -1.140 67.732 68.868 0.006 0.000 0.859 37 T HN 0.667 nan 8.240 nan 0.000 0.452 38 A N 1.740 124.553 122.820 -0.011 0.000 1.841 38 A HA -0.203 4.117 4.320 0.000 0.000 0.216 38 A C 2.219 179.769 177.584 -0.057 0.000 1.199 38 A CA 2.009 54.023 52.037 -0.038 0.000 0.621 38 A CB -0.829 18.139 19.000 -0.052 0.000 0.835 38 A HN 0.624 nan 8.150 nan 0.000 0.445 39 E N 0.040 120.211 120.200 -0.048 0.000 2.065 39 E HA -0.192 4.158 4.350 0.000 0.000 0.201 39 E C 2.287 178.881 176.600 -0.010 0.000 1.016 39 E CA 1.638 57.980 56.400 -0.097 0.000 0.818 39 E CB -0.312 29.456 29.700 0.113 0.000 0.749 39 E HN 0.584 nan 8.360 nan 0.000 0.453 40 S N 0.574 116.329 115.700 0.091 0.000 2.402 40 S HA -0.163 4.307 4.470 0.000 0.000 0.233 40 S C 1.988 176.640 174.600 0.087 0.000 1.030 40 S CA 0.985 59.261 58.200 0.126 0.000 1.003 40 S CB -0.186 63.063 63.200 0.083 0.000 0.813 40 S HN 0.228 nan 8.310 nan 0.000 0.477 41 I N 0.597 121.184 120.570 0.027 0.000 2.400 41 I HA -0.065 4.105 4.170 0.000 0.000 0.248 41 I C 2.117 178.239 176.117 0.008 0.000 1.109 41 I CA 0.540 61.854 61.300 0.023 0.000 1.425 41 I CB -0.446 37.560 38.000 0.010 0.000 1.094 41 I HN 0.129 nan 8.210 nan 0.000 0.425 42 V N 0.745 120.610 119.914 -0.081 0.000 2.282 42 V HA -0.319 3.801 4.120 0.000 0.000 0.249 42 V C 2.302 178.310 176.094 -0.143 0.000 1.057 42 V CA 2.135 64.355 62.300 -0.134 0.000 1.032 42 V CB -0.924 30.693 31.823 -0.343 0.000 0.645 42 V HN 0.318 nan 8.190 nan 0.000 0.447 43 Y N 1.165 121.509 120.300 0.073 0.000 2.373 43 Y HA -0.123 4.427 4.550 0.000 0.000 0.293 43 Y C 2.849 178.787 175.900 0.064 0.000 1.129 43 Y CA 0.927 59.072 58.100 0.075 0.000 1.226 43 Y CB -1.049 37.471 38.460 0.100 0.000 1.000 43 Y HN 0.418 nan 8.280 nan 0.000 0.549 44 S N -0.117 115.692 115.700 0.182 0.000 2.368 44 S HA -0.159 4.311 4.470 0.000 0.000 0.225 44 S C 2.176 176.834 174.600 0.096 0.000 1.030 44 S CA 0.960 59.234 58.200 0.123 0.000 0.999 44 S CB -0.730 62.524 63.200 0.091 0.000 0.844 44 S HN 0.319 nan 8.310 nan 0.000 0.459 45 A N 0.774 123.645 122.820 0.085 0.000 2.081 45 A HA 0.400 4.720 4.320 0.000 0.000 0.214 45 A C 2.065 179.690 177.584 0.068 0.000 1.158 45 A CA 0.646 52.727 52.037 0.073 0.000 0.724 45 A CB -0.553 18.494 19.000 0.078 0.000 0.826 45 A HN 0.474 nan 8.150 nan 0.000 0.463 46 L N -0.481 120.785 121.223 0.072 0.000 2.156 46 L HA -0.038 4.302 4.340 0.000 0.000 0.208 46 L C 1.908 178.825 176.870 0.078 0.000 1.095 46 L CA 1.849 56.718 54.840 0.048 0.000 0.770 46 L CB -0.251 41.828 42.059 0.034 0.000 0.914 46 L HN 0.266 nan 8.230 nan 0.000 0.439 47 E N -1.073 119.192 120.200 0.109 0.000 2.122 47 E HA -0.042 4.308 4.350 0.000 0.000 0.190 47 E C 2.114 178.756 176.600 0.069 0.000 0.977 47 E CA 1.321 57.779 56.400 0.098 0.000 0.820 47 E CB -0.591 29.172 29.700 0.105 0.000 0.770 47 E HN 0.424 nan 8.360 nan 0.000 0.462 48 T N 2.088 116.681 114.554 0.064 0.000 2.803 48 T HA -0.115 4.235 4.350 0.000 0.000 0.269 48 T C 1.976 176.702 174.700 0.044 0.000 1.052 48 T CA 1.108 63.238 62.100 0.050 0.000 1.136 48 T CB -0.098 68.799 68.868 0.049 0.000 0.864 48 T HN 0.131 nan 8.240 nan 0.000 0.467 49 L N 0.426 121.677 121.223 0.046 0.000 2.200 49 L HA 0.377 4.717 4.340 0.000 0.000 0.200 49 L C 2.598 179.491 176.870 0.038 0.000 1.072 49 L CA 0.908 55.771 54.840 0.039 0.000 0.787 49 L CB -0.507 41.575 42.059 0.039 0.000 0.957 49 L HN 0.160 nan 8.230 nan 0.000 0.459 50 A N -0.381 122.466 122.820 0.045 0.000 2.131 50 A HA -0.255 4.065 4.320 0.000 0.000 0.220 50 A C 2.228 179.838 177.584 0.043 0.000 1.158 50 A CA 1.845 53.910 52.037 0.046 0.000 0.665 50 A CB -0.635 18.402 19.000 0.061 0.000 0.795 50 A HN 0.737 nan 8.150 nan 0.000 0.460 51 Q N -0.383 119.442 119.800 0.041 0.000 2.033 51 Q HA -0.130 4.210 4.340 0.000 0.000 0.196 51 Q C 2.257 178.273 176.000 0.028 0.000 0.970 51 Q CA 1.054 56.878 55.803 0.035 0.000 0.828 51 Q CB -0.109 28.649 28.738 0.034 0.000 0.895 51 Q HN 0.684 nan 8.270 nan 0.000 0.440 52 R N 0.496 121.012 120.500 0.027 0.000 2.080 52 R HA -0.127 4.213 4.340 0.000 0.000 0.236 52 R C 2.642 178.954 176.300 0.020 0.000 1.137 52 R CA 1.852 57.966 56.100 0.022 0.000 0.943 52 R CB -0.538 29.775 30.300 0.022 0.000 0.846 52 R HN 0.376 nan 8.270 nan 0.000 0.431 53 S N -0.588 115.124 115.700 0.021 0.000 2.469 53 S HA -0.025 4.445 4.470 0.000 0.000 0.238 53 S C 1.797 176.409 174.600 0.020 0.000 0.998 53 S CA 0.955 59.166 58.200 0.019 0.000 0.957 53 S CB -0.131 63.080 63.200 0.019 0.000 0.764 53 S HN 0.631 nan 8.310 nan 0.000 0.514 54 G N 2.281 111.095 108.800 0.023 0.000 2.562 54 G HA2 -0.402 3.558 3.960 0.000 0.000 0.241 54 G HA3 -0.402 3.558 3.960 0.000 0.000 0.241 54 G C 0.187 175.103 174.900 0.027 0.000 1.120 54 G CA 0.674 45.788 45.100 0.023 0.000 0.673 54 G HN 0.963 nan 8.290 nan 0.000 0.519 55 K N 1.145 121.561 120.400 0.026 0.000 2.168 55 K HA 0.613 4.933 4.320 0.000 0.000 0.258 55 K C 0.615 177.239 176.600 0.039 0.000 1.010 55 K CA 0.170 56.475 56.287 0.029 0.000 0.929 55 K CB 0.965 33.479 32.500 0.023 0.000 0.998 55 K HN 0.273 nan 8.250 nan 0.000 0.479 56 S N 0.728 116.456 115.700 0.047 0.000 2.550 56 S HA -0.078 4.392 4.470 0.000 0.000 0.285 56 S C 0.709 175.338 174.600 0.049 0.000 1.326 56 S CA -0.031 58.208 58.200 0.066 0.000 1.037 56 S CB 0.278 63.522 63.200 0.074 0.000 0.838 56 S HN 0.685 nan 8.310 nan 0.000 0.519 57 E N 2.802 123.030 120.200 0.047 0.000 2.033 57 E HA -0.208 4.142 4.350 0.000 0.000 0.199 57 E C 1.887 178.461 176.600 -0.044 0.000 1.011 57 E CA 2.094 58.478 56.400 -0.026 0.000 0.815 57 E CB -0.535 29.090 29.700 -0.125 0.000 0.755 57 E HN 0.766 nan 8.360 nan 0.000 0.451 58 L N -0.353 120.802 121.223 -0.113 0.000 2.187 58 L HA -0.124 4.216 4.340 0.000 0.000 0.213 58 L C 1.868 178.793 176.870 0.090 0.000 1.100 58 L CA 1.668 56.493 54.840 -0.024 0.000 0.765 58 L CB -0.615 41.396 42.059 -0.079 0.000 0.904 58 L HN 0.038 nan 8.230 nan 0.000 0.437 59 E N 1.500 121.729 120.200 0.048 0.000 2.051 59 E HA -0.060 4.290 4.350 0.000 0.000 0.189 59 E C 2.437 179.053 176.600 0.026 0.000 0.979 59 E CA 1.011 57.432 56.400 0.035 0.000 0.803 59 E CB -0.226 29.490 29.700 0.027 0.000 0.761 59 E HN 0.603 nan 8.360 nan 0.000 0.451 60 A N 1.005 123.845 122.820 0.034 0.000 2.066 60 A HA -0.115 4.205 4.320 0.000 0.000 0.218 60 A C 1.869 179.465 177.584 0.020 0.000 1.157 60 A CA 0.617 52.666 52.037 0.020 0.000 0.670 60 A CB -0.520 18.496 19.000 0.027 0.000 0.804 60 A HN 0.273 nan 8.150 nan 0.000 0.453 61 F N 0.763 120.640 119.950 -0.123 0.000 2.060 61 F HA -0.084 4.443 4.527 0.000 0.000 0.295 61 F C 2.237 177.947 175.800 -0.150 0.000 1.120 61 F CA 2.013 59.904 58.000 -0.182 0.000 1.205 61 F CB -0.300 38.548 39.000 -0.253 0.000 0.986 61 F HN 0.242 nan 8.300 nan 0.000 0.470 62 E N 0.576 120.655 120.200 -0.202 0.000 2.058 62 E HA -0.178 4.172 4.350 0.000 0.000 0.194 62 E C 2.392 178.852 176.600 -0.232 0.000 0.997 62 E CA 1.638 57.872 56.400 -0.277 0.000 0.801 62 E CB -0.636 29.021 29.700 -0.071 0.000 0.746 62 E HN 0.340 nan 8.360 nan 0.000 0.450 63 V N 1.422 121.256 119.914 -0.134 0.000 2.324 63 V HA -0.324 3.796 4.120 0.000 0.000 0.250 63 V C 2.582 178.603 176.094 -0.121 0.000 1.060 63 V CA 1.992 64.234 62.300 -0.096 0.000 1.042 63 V CB -0.965 30.827 31.823 -0.052 0.000 0.650 63 V HN 0.358 nan 8.190 nan 0.000 0.450 64 A N -0.687 122.035 122.820 -0.163 0.000 1.978 64 A HA -0.170 4.150 4.320 0.000 0.000 0.220 64 A C 2.072 179.548 177.584 -0.179 0.000 1.170 64 A CA 1.860 53.805 52.037 -0.153 0.000 0.636 64 A CB -0.440 18.459 19.000 -0.170 0.000 0.810 64 A HN 0.453 nan 8.150 nan 0.000 0.448 65 L N -0.320 120.731 121.223 -0.286 0.000 2.131 65 L HA -0.035 4.305 4.340 0.000 0.000 0.206 65 L C 2.167 178.945 176.870 -0.154 0.000 1.087 65 L CA 1.612 56.299 54.840 -0.256 0.000 0.767 65 L CB -0.745 41.084 42.059 -0.384 0.000 0.917 65 L HN 0.446 nan 8.230 nan 0.000 0.441 66 E N -0.237 119.883 120.200 -0.133 0.000 2.284 66 E HA -0.240 4.110 4.350 0.000 0.000 0.200 66 E C 1.469 178.046 176.600 -0.039 0.000 1.008 66 E CA 1.229 57.583 56.400 -0.076 0.000 0.829 66 E CB -0.175 29.488 29.700 -0.062 0.000 0.744 66 E HN 0.597 nan 8.360 nan 0.000 0.491 67 N N 0.031 118.708 118.700 -0.037 0.000 2.428 67 N HA -0.037 4.703 4.740 0.000 0.000 0.181 67 N C 1.358 176.880 175.510 0.020 0.000 1.028 67 N CA 0.691 53.742 53.050 -0.000 0.000 0.877 67 N CB 0.392 38.879 38.487 0.000 0.000 1.064 67 N HN 0.003 nan 8.380 nan 0.000 0.434 68 V N 1.955 121.872 119.914 0.006 0.000 3.544 68 V HA 0.095 4.215 4.120 0.000 0.000 0.304 68 V C 0.582 176.651 176.094 -0.042 0.000 1.256 68 V CA 0.349 62.684 62.300 0.057 0.000 1.232 68 V CB -1.224 30.646 31.823 0.078 0.000 1.065 68 V HN 0.087 nan 8.190 nan 0.000 0.423 69 R N 2.863 123.335 120.500 -0.046 0.000 2.230 69 R HA 0.308 4.648 4.340 0.000 0.000 0.337 69 R C -2.472 173.826 176.300 -0.004 0.000 1.063 69 R CA -1.562 54.488 56.100 -0.083 0.000 0.935 69 R CB 1.134 31.398 30.300 -0.059 0.000 1.121 69 R HN 0.268 nan 8.270 nan 0.000 0.486 70 P HA 0.020 nan 4.420 nan 0.000 0.279 70 P C -0.027 177.417 177.300 0.239 0.000 1.239 70 P CA -0.131 63.005 63.100 0.060 0.000 0.789 70 P CB 1.954 33.648 31.700 -0.010 0.000 0.933 71 T N 0.780 115.634 114.554 0.500 0.000 3.001 71 T HA 0.242 4.592 4.350 0.000 0.000 0.251 71 T C 0.432 175.189 174.700 0.095 0.000 1.040 71 T CA 0.191 62.383 62.100 0.154 0.000 0.985 71 T CB -0.135 68.747 68.868 0.023 0.000 1.011 71 T HN 0.364 nan 8.240 nan 0.000 0.509 72 V N -0.316 119.716 119.914 0.196 0.000 3.188 72 V HA 0.908 5.028 4.120 0.000 0.000 0.305 72 V C -1.781 174.429 176.094 0.193 0.000 1.232 72 V CA -1.176 61.178 62.300 0.091 0.000 1.043 72 V CB 2.029 33.826 31.823 -0.044 0.000 1.068 72 V HN 0.506 nan 8.190 nan 0.000 0.439 73 E N 0.755 121.016 120.200 0.101 0.000 2.389 73 E HA 0.576 4.926 4.350 0.000 0.000 0.281 73 E C -1.217 175.421 176.600 0.063 0.000 1.072 73 E CA -0.976 55.491 56.400 0.111 0.000 0.845 73 E CB 2.090 31.866 29.700 0.126 0.000 1.239 73 E HN 1.802 nan 8.360 nan 0.000 0.434 74 V N 0.190 120.142 119.914 0.065 0.000 2.775 74 V HA 0.611 4.731 4.120 0.000 0.000 0.299 74 V C -0.171 175.949 176.094 0.043 0.000 1.062 74 V CA -0.406 61.926 62.300 0.053 0.000 1.063 74 V CB 1.279 33.135 31.823 0.055 0.000 0.994 74 V HN 0.673 nan 8.190 nan 0.000 0.483 75 K N 2.725 123.146 120.400 0.035 0.000 2.426 75 K HA 0.400 4.720 4.320 0.000 0.000 0.254 75 K C -0.322 176.287 176.600 0.015 0.000 0.936 75 K CA -0.223 56.080 56.287 0.027 0.000 0.801 75 K CB 1.921 34.437 32.500 0.026 0.000 1.139 75 K HN 1.018 nan 8.250 nan 0.000 0.424 76 S N 2.995 118.701 115.700 0.009 0.000 2.549 76 S HA 0.145 4.615 4.470 0.000 0.000 0.286 76 S C -0.170 174.426 174.600 -0.007 0.000 1.314 76 S CA 0.151 58.350 58.200 -0.002 0.000 1.062 76 S CB 0.269 63.468 63.200 -0.002 0.000 0.865 76 S HN 0.521 nan 8.310 nan 0.000 0.498 77 R N 3.132 123.622 120.500 -0.017 0.000 2.797 77 R HA 0.279 4.619 4.340 0.000 0.000 0.274 77 R C -0.954 175.318 176.300 -0.046 0.000 1.652 77 R CA -0.364 55.724 56.100 -0.020 0.000 1.175 77 R CB 0.380 30.677 30.300 -0.004 0.000 1.283 77 R HN 0.538 nan 8.270 nan 0.000 0.513 78 R N 3.373 123.843 120.500 -0.050 0.000 2.605 78 R HA 0.219 4.559 4.340 0.000 0.000 0.271 78 R C -0.998 175.251 176.300 -0.084 0.000 1.418 78 R CA 0.109 56.165 56.100 -0.074 0.000 1.102 78 R CB -0.181 30.086 30.300 -0.054 0.000 1.131 78 R HN 0.295 nan 8.270 nan 0.000 0.554 79 V N 0.546 120.383 119.914 -0.128 0.000 2.638 79 V HA 0.448 4.568 4.120 0.000 0.000 0.306 79 V C 0.892 176.871 176.094 -0.193 0.000 1.052 79 V CA -0.468 61.762 62.300 -0.116 0.000 0.885 79 V CB 1.933 33.721 31.823 -0.059 0.000 0.999 79 V HN 0.819 nan 8.190 nan 0.000 0.424 80 G N 2.971 111.691 108.800 -0.133 0.000 2.182 80 G HA2 0.120 4.080 3.960 0.000 0.000 0.248 80 G HA3 0.120 4.080 3.960 0.000 0.000 0.248 80 G C 1.082 175.885 174.900 -0.163 0.000 1.042 80 G CA 0.438 45.453 45.100 -0.142 0.000 0.775 80 G HN 2.433 nan 8.290 nan 0.000 0.501 81 G N -1.822 106.898 108.800 -0.133 0.000 2.168 81 G HA2 0.175 4.135 3.960 0.000 0.000 0.257 81 G HA3 0.175 4.135 3.960 0.000 0.000 0.257 81 G C 0.537 175.350 174.900 -0.146 0.000 0.997 81 G CA 1.529 46.562 45.100 -0.112 0.000 0.708 81 G HN 2.633 nan 8.290 nan 0.000 0.520 82 S N -1.511 114.047 115.700 -0.236 0.000 2.536 82 S HA 0.661 5.131 4.470 0.000 0.000 0.271 82 S C -0.300 174.125 174.600 -0.291 0.000 1.134 82 S CA 0.324 58.360 58.200 -0.273 0.000 0.897 82 S CB 1.791 64.745 63.200 -0.410 0.000 1.094 82 S HN 1.511 nan 8.310 nan 0.000 0.473 83 T N 0.991 115.458 114.554 -0.146 0.000 3.414 83 T HA 0.279 4.629 4.350 0.000 0.000 0.304 83 T C -0.359 174.329 174.700 -0.021 0.000 1.241 83 T CA -0.404 61.645 62.100 -0.085 0.000 1.076 83 T CB -1.168 67.677 68.868 -0.039 0.000 1.134 83 T HN 0.626 nan 8.240 nan 0.000 0.759 84 Y N 2.212 122.373 120.300 -0.232 0.000 2.496 84 Y HA 0.090 4.640 4.550 0.000 0.000 0.334 84 Y C 1.162 176.826 175.900 -0.394 0.000 1.080 84 Y CA -1.266 56.547 58.100 -0.479 0.000 1.355 84 Y CB 0.677 38.738 38.460 -0.665 0.000 1.193 84 Y HN 0.364 nan 8.280 nan 0.000 0.523 85 Q N 4.052 123.724 119.800 -0.212 0.000 2.369 85 Q HA 0.157 4.497 4.340 0.000 0.000 0.247 85 Q C -0.781 175.189 176.000 -0.050 0.000 1.083 85 Q CA -0.173 55.583 55.803 -0.078 0.000 0.905 85 Q CB 0.947 29.688 28.738 0.005 0.000 1.305 85 Q HN 0.431 nan 8.270 nan 0.000 0.465 86 V N 7.074 126.984 119.914 -0.006 0.000 2.350 86 V HA 0.293 4.413 4.120 0.000 0.000 0.276 86 V C -1.826 174.318 176.094 0.083 0.000 1.028 86 V CA -1.538 60.812 62.300 0.083 0.000 0.860 86 V CB 1.379 33.254 31.823 0.087 0.000 0.990 86 V HN 0.566 nan 8.190 nan 0.000 0.453 87 P HA 0.466 nan 4.420 nan 0.000 0.276 87 P C -0.872 176.401 177.300 -0.046 0.000 1.252 87 P CA -0.188 62.931 63.100 0.030 0.000 0.802 87 P CB 2.463 34.179 31.700 0.027 0.000 1.035 88 V N 0.056 119.909 119.914 -0.102 0.000 3.177 88 V HA 0.172 4.292 4.120 0.000 0.000 0.287 88 V C -1.506 174.511 176.094 -0.128 0.000 1.465 88 V CA -0.772 61.413 62.300 -0.192 0.000 1.020 88 V CB 2.221 34.023 31.823 -0.035 0.000 1.152 88 V HN 0.431 nan 8.190 nan 0.000 0.448 89 E N 2.846 122.960 120.200 -0.143 0.000 2.344 89 E HA 0.404 4.754 4.350 0.000 0.000 0.270 89 E C -0.153 176.443 176.600 -0.006 0.000 1.021 89 E CA -0.076 56.291 56.400 -0.055 0.000 0.887 89 E CB 1.207 30.885 29.700 -0.037 0.000 0.997 89 E HN 0.885 nan 8.360 nan 0.000 0.429 90 V N 1.270 121.192 119.914 0.013 0.000 2.555 90 V HA 0.344 4.464 4.120 0.000 0.000 0.286 90 V C 0.443 176.539 176.094 0.003 0.000 1.044 90 V CA -1.052 61.255 62.300 0.012 0.000 1.026 90 V CB 0.793 32.624 31.823 0.014 0.000 0.981 90 V HN 0.458 nan 8.190 nan 0.000 0.480 91 R N 6.155 126.655 120.500 0.000 0.000 2.924 91 R HA 0.180 4.520 4.340 0.000 0.000 0.272 91 R C -1.063 175.230 176.300 -0.012 0.000 1.012 91 R CA -0.546 55.553 56.100 -0.002 0.000 1.171 91 R CB -0.444 29.855 30.300 -0.001 0.000 1.086 91 R HN 0.650 nan 8.270 nan 0.000 0.489 92 P HA -0.181 nan 4.420 nan 0.000 0.211 92 P C 0.954 178.238 177.300 -0.027 0.000 1.179 92 P CA 1.390 64.480 63.100 -0.017 0.000 0.910 92 P CB -0.047 31.647 31.700 -0.009 0.000 0.785 93 V N 1.087 120.989 119.914 -0.020 0.000 2.278 93 V HA -0.271 3.849 4.120 0.000 0.000 0.251 93 V C 3.052 179.122 176.094 -0.040 0.000 1.062 93 V CA 2.309 64.596 62.300 -0.023 0.000 1.038 93 V CB -1.374 30.441 31.823 -0.013 0.000 0.646 93 V HN 0.118 nan 8.190 nan 0.000 0.447 94 R N -0.093 120.381 120.500 -0.043 0.000 2.080 94 R HA -0.232 4.108 4.340 0.000 0.000 0.236 94 R C 2.572 178.803 176.300 -0.115 0.000 1.137 94 R CA 2.184 58.245 56.100 -0.065 0.000 0.943 94 R CB -0.370 29.902 30.300 -0.046 0.000 0.846 94 R HN 0.445 nan 8.270 nan 0.000 0.431 95 R N 0.244 120.681 120.500 -0.104 0.000 2.159 95 R HA -0.230 4.110 4.340 0.000 0.000 0.249 95 R C 1.846 178.028 176.300 -0.197 0.000 1.136 95 R CA 2.620 58.633 56.100 -0.145 0.000 0.951 95 R CB -0.306 29.943 30.300 -0.085 0.000 0.876 95 R HN 0.339 nan 8.270 nan 0.000 0.440 96 N N -0.131 118.487 118.700 -0.135 0.000 2.106 96 N HA -0.115 4.625 4.740 0.000 0.000 0.188 96 N C 1.589 177.017 175.510 -0.138 0.000 1.029 96 N CA 1.500 54.476 53.050 -0.125 0.000 0.848 96 N CB -0.403 38.050 38.487 -0.057 0.000 1.007 96 N HN 0.334 nan 8.380 nan 0.000 0.423 97 A N 1.346 124.094 122.820 -0.121 0.000 1.849 97 A HA -0.158 4.162 4.320 0.000 0.000 0.217 97 A C 2.209 179.655 177.584 -0.230 0.000 1.202 97 A CA 1.370 53.337 52.037 -0.116 0.000 0.629 97 A CB -1.158 17.789 19.000 -0.088 0.000 0.834 97 A HN 0.233 nan 8.150 nan 0.000 0.447 98 L N -0.869 120.133 121.223 -0.368 0.000 1.990 98 L HA -0.301 4.039 4.340 0.000 0.000 0.213 98 L C 3.156 179.352 176.870 -1.123 0.000 1.072 98 L CA 1.441 55.835 54.840 -0.743 0.000 0.755 98 L CB -0.741 40.803 42.059 -0.859 0.000 0.889 98 L HN 0.503 nan 8.230 nan 0.000 0.432 99 A N -0.189 122.135 122.820 -0.827 0.000 1.873 99 A HA -0.278 4.042 4.320 0.000 0.000 0.218 99 A C 2.307 179.766 177.584 -0.208 0.000 1.193 99 A CA 2.217 53.932 52.037 -0.537 0.000 0.629 99 A CB -0.583 18.218 19.000 -0.332 0.000 0.826 99 A HN 0.374 nan 8.150 nan 0.000 0.447 100 M N -1.626 117.913 119.600 -0.102 0.000 2.108 100 M HA -0.180 4.300 4.480 0.000 0.000 0.261 100 M C 2.477 178.813 176.300 0.060 0.000 1.066 100 M CA 1.974 57.364 55.300 0.149 0.000 1.107 100 M CB -0.420 32.335 32.600 0.258 0.000 1.356 100 M HN 0.488 nan 8.290 nan 0.000 0.406 101 R N -0.054 120.415 120.500 -0.051 0.000 2.070 101 R HA -0.187 4.153 4.340 0.000 0.000 0.233 101 R C 2.061 178.459 176.300 0.164 0.000 1.137 101 R CA 1.945 58.048 56.100 0.004 0.000 0.945 101 R CB -0.162 30.140 30.300 0.004 0.000 0.845 101 R HN 0.373 nan 8.270 nan 0.000 0.430 102 W N 0.977 122.272 121.300 -0.009 0.000 2.315 102 W HA -0.170 4.490 4.660 0.000 0.000 0.323 102 W C 2.118 178.640 176.519 0.004 0.000 1.233 102 W CA 0.599 57.937 57.345 -0.012 0.000 1.267 102 W CB -1.208 28.239 29.460 -0.021 0.000 1.160 102 W HN 0.137 nan 8.180 nan 0.000 0.474 103 I N -0.163 120.573 120.570 0.277 0.000 2.145 103 I HA -0.369 3.801 4.170 0.000 0.000 0.244 103 I C 2.189 178.402 176.117 0.159 0.000 1.075 103 I CA 1.800 63.223 61.300 0.206 0.000 1.332 103 I CB -1.172 36.972 38.000 0.241 0.000 1.033 103 I HN -0.214 nan 8.210 nan 0.000 0.410 104 V N 0.364 120.342 119.914 0.107 0.000 2.244 104 V HA -0.286 3.834 4.120 0.000 0.000 0.244 104 V C 2.374 178.478 176.094 0.017 0.000 1.042 104 V CA 2.021 64.321 62.300 -0.000 0.000 1.006 104 V CB -0.690 31.024 31.823 -0.181 0.000 0.641 104 V HN 0.396 nan 8.190 nan 0.000 0.446 105 E N -0.181 120.041 120.200 0.036 0.000 2.160 105 E HA -0.227 4.123 4.350 0.000 0.000 0.195 105 E C 2.189 178.806 176.600 0.029 0.000 0.991 105 E CA 1.362 57.782 56.400 0.032 0.000 0.810 105 E CB -0.233 29.501 29.700 0.056 0.000 0.742 105 E HN 0.611 nan 8.360 nan 0.000 0.466 106 A N 0.571 123.421 122.820 0.049 0.000 1.935 106 A HA 0.107 4.427 4.320 0.000 0.000 0.214 106 A C 2.261 179.864 177.584 0.032 0.000 1.178 106 A CA 1.095 53.151 52.037 0.031 0.000 0.640 106 A CB -0.312 18.713 19.000 0.041 0.000 0.825 106 A HN 0.300 nan 8.150 nan 0.000 0.447 107 A N 0.529 123.378 122.820 0.049 0.000 1.877 107 A HA -0.162 4.158 4.320 0.000 0.000 0.216 107 A C 2.171 179.772 177.584 0.029 0.000 1.186 107 A CA 1.509 53.574 52.037 0.048 0.000 0.620 107 A CB -0.514 18.529 19.000 0.073 0.000 0.822 107 A HN 0.535 nan 8.150 nan 0.000 0.443 108 R N -0.661 119.850 120.500 0.019 0.000 2.117 108 R HA -0.097 4.243 4.340 0.000 0.000 0.243 108 R C 1.011 177.315 176.300 0.006 0.000 1.143 108 R CA 1.360 57.465 56.100 0.007 0.000 0.968 108 R CB -0.181 30.117 30.300 -0.004 0.000 0.863 108 R HN 0.093 nan 8.270 nan 0.000 0.444 109 K N 1.029 121.433 120.400 0.006 0.000 2.827 109 K HA 0.105 4.425 4.320 0.000 0.000 0.222 109 K C 0.484 177.087 176.600 0.004 0.000 1.114 109 K CA 0.074 56.362 56.287 0.002 0.000 1.206 109 K CB 0.170 32.667 32.500 -0.004 0.000 1.035 109 K HN 0.073 nan 8.250 nan 0.000 0.464 110 R N -1.100 119.406 120.500 0.010 0.000 2.317 110 R HA 0.031 4.371 4.340 0.000 0.000 0.208 110 R C 0.944 177.250 176.300 0.009 0.000 0.914 110 R CA 0.653 56.760 56.100 0.011 0.000 1.060 110 R CB 0.251 30.562 30.300 0.019 0.000 1.015 110 R HN 0.457 nan 8.270 nan 0.000 0.498 111 G N 1.526 110.331 108.800 0.007 0.000 2.216 111 G HA2 -0.369 3.591 3.960 0.000 0.000 0.269 111 G HA3 -0.369 3.591 3.960 0.000 0.000 0.269 111 G C -0.067 174.838 174.900 0.008 0.000 0.981 111 G CA 1.094 46.197 45.100 0.006 0.000 0.658 111 G HN 0.394 nan 8.290 nan 0.000 0.539 112 D N -0.406 120.001 120.400 0.011 0.000 2.113 112 D HA 0.352 4.992 4.640 0.000 0.000 0.255 112 D C 1.894 178.202 176.300 0.012 0.000 1.225 112 D CA 0.177 54.184 54.000 0.013 0.000 0.972 112 D CB 0.302 41.112 40.800 0.017 0.000 1.208 112 D HN 0.002 nan 8.370 nan 0.000 0.526 113 K N -0.498 119.910 120.400 0.014 0.000 2.017 113 K HA 0.189 4.509 4.320 0.000 0.000 0.207 113 K C 0.414 177.023 176.600 0.014 0.000 1.035 113 K CA 0.716 57.010 56.287 0.013 0.000 0.947 113 K CB -0.172 32.336 32.500 0.014 0.000 0.749 113 K HN 0.159 nan 8.250 nan 0.000 0.443 114 S N 0.276 115.986 115.700 0.017 0.000 2.566 114 S HA 0.169 4.639 4.470 0.000 0.000 0.298 114 S C 0.696 175.309 174.600 0.021 0.000 1.083 114 S CA -0.564 57.647 58.200 0.018 0.000 0.978 114 S CB 1.933 65.144 63.200 0.020 0.000 1.073 114 S HN 0.166 nan 8.310 nan 0.000 0.491 115 M N 3.640 123.252 119.600 0.019 0.000 2.151 115 M HA -0.186 4.294 4.480 0.000 0.000 0.256 115 M C 1.922 178.242 176.300 0.034 0.000 1.072 115 M CA 2.764 58.078 55.300 0.022 0.000 1.090 115 M CB -1.344 31.265 32.600 0.015 0.000 1.294 115 M HN 0.837 nan 8.290 nan 0.000 0.415 116 A N 0.116 122.957 122.820 0.036 0.000 1.896 116 A HA -0.255 4.065 4.320 0.000 0.000 0.220 116 A C 2.396 180.010 177.584 0.049 0.000 1.206 116 A CA 2.407 54.472 52.037 0.047 0.000 0.647 116 A CB -1.506 17.521 19.000 0.046 0.000 0.828 116 A HN 0.697 nan 8.150 nan 0.000 0.455 117 L N -0.782 120.465 121.223 0.040 0.000 2.012 117 L HA -0.252 4.088 4.340 0.000 0.000 0.210 117 L C 2.967 179.861 176.870 0.039 0.000 1.073 117 L CA 1.992 56.854 54.840 0.037 0.000 0.748 117 L CB -0.351 41.725 42.059 0.029 0.000 0.891 117 L HN 0.473 nan 8.230 nan 0.000 0.431 118 R N -0.674 119.849 120.500 0.037 0.000 2.091 118 R HA -0.228 4.112 4.340 0.000 0.000 0.238 118 R C 2.116 178.448 176.300 0.054 0.000 1.136 118 R CA 1.460 57.584 56.100 0.039 0.000 0.959 118 R CB -0.818 29.501 30.300 0.032 0.000 0.856 118 R HN 0.245 nan 8.270 nan 0.000 0.437 119 L N 1.253 122.516 121.223 0.067 0.000 1.955 119 L HA -0.182 4.158 4.340 0.000 0.000 0.213 119 L C 2.504 179.431 176.870 0.095 0.000 1.072 119 L CA 2.207 57.108 54.840 0.102 0.000 0.755 119 L CB -0.893 41.240 42.059 0.123 0.000 0.888 119 L HN 0.225 nan 8.230 nan 0.000 0.432 120 A N -0.503 122.363 122.820 0.077 0.000 1.903 120 A HA -0.338 3.982 4.320 0.000 0.000 0.219 120 A C 2.072 179.687 177.584 0.051 0.000 1.191 120 A CA 2.543 54.617 52.037 0.062 0.000 0.638 120 A CB -1.274 17.758 19.000 0.053 0.000 0.823 120 A HN 0.759 nan 8.150 nan 0.000 0.451 121 N N -0.950 117.778 118.700 0.046 0.000 2.043 121 N HA -0.225 4.515 4.740 0.000 0.000 0.193 121 N C 1.888 177.421 175.510 0.038 0.000 1.037 121 N CA 1.439 54.511 53.050 0.037 0.000 0.851 121 N CB -0.230 38.276 38.487 0.032 0.000 1.027 121 N HN 0.541 nan 8.380 nan 0.000 0.422 122 E N 1.515 121.744 120.200 0.048 0.000 2.153 122 E HA -0.085 4.265 4.350 0.000 0.000 0.194 122 E C 1.892 178.522 176.600 0.050 0.000 0.988 122 E CA 0.859 57.290 56.400 0.052 0.000 0.811 122 E CB -0.250 29.491 29.700 0.069 0.000 0.746 122 E HN 0.346 nan 8.360 nan 0.000 0.466 123 L N -0.279 120.978 121.223 0.056 0.000 2.141 123 L HA -0.131 4.209 4.340 0.000 0.000 0.209 123 L C 2.357 179.234 176.870 0.012 0.000 1.094 123 L CA 1.159 56.020 54.840 0.034 0.000 0.763 123 L CB -0.275 41.811 42.059 0.045 0.000 0.908 123 L HN 0.063 nan 8.230 nan 0.000 0.437 124 S N -0.414 115.298 115.700 0.020 0.000 2.341 124 S HA -0.125 4.345 4.470 0.000 0.000 0.216 124 S C 1.480 176.086 174.600 0.010 0.000 1.034 124 S CA 0.989 59.197 58.200 0.013 0.000 0.964 124 S CB -0.225 62.986 63.200 0.018 0.000 0.882 124 S HN 0.376 nan 8.310 nan 0.000 0.469 125 D N 2.300 122.709 120.400 0.015 0.000 2.149 125 D HA -0.095 4.545 4.640 0.000 0.000 0.194 125 D C 2.010 178.317 176.300 0.011 0.000 1.001 125 D CA 1.386 55.394 54.000 0.014 0.000 0.849 125 D CB -0.425 40.386 40.800 0.017 0.000 0.939 125 D HN 0.392 nan 8.370 nan 0.000 0.449 126 A N 0.685 123.513 122.820 0.013 0.000 1.972 126 A HA -0.009 4.311 4.320 0.000 0.000 0.219 126 A C 2.142 179.723 177.584 -0.006 0.000 1.169 126 A CA 1.696 53.738 52.037 0.009 0.000 0.635 126 A CB -0.709 18.298 19.000 0.011 0.000 0.810 126 A HN 0.231 nan 8.150 nan 0.000 0.446 127 A N -0.084 122.728 122.820 -0.014 0.000 2.264 127 A HA 0.087 4.407 4.320 0.000 0.000 0.207 127 A C 1.008 178.586 177.584 -0.010 0.000 1.196 127 A CA 1.344 53.368 52.037 -0.021 0.000 0.778 127 A CB -0.310 18.677 19.000 -0.021 0.000 0.779 127 A HN 0.663 nan 8.150 nan 0.000 0.483 128 E N -1.218 118.980 120.200 -0.002 0.000 3.303 128 E HA 0.016 4.366 4.350 0.000 0.000 0.142 128 E C -0.657 175.947 176.600 0.006 0.000 0.921 128 E CA -0.216 56.185 56.400 0.002 0.000 1.460 128 E CB -2.048 27.653 29.700 0.002 0.000 1.036 128 E HN 0.380 nan 8.360 nan 0.000 0.407 129 N N 1.720 120.425 118.700 0.009 0.000 2.641 129 N HA -0.188 4.552 4.740 0.000 0.000 0.267 129 N C 0.233 175.749 175.510 0.009 0.000 1.087 129 N CA 0.989 54.047 53.050 0.012 0.000 0.731 129 N CB -0.583 37.913 38.487 0.014 0.000 0.886 129 N HN 0.239 nan 8.380 nan 0.000 0.547 130 K N -0.477 119.929 120.400 0.009 0.000 2.585 130 K HA 0.215 4.535 4.320 0.000 0.000 0.210 130 K C 1.009 177.613 176.600 0.008 0.000 1.504 130 K CA 0.918 57.210 56.287 0.007 0.000 1.029 130 K CB 0.729 33.233 32.500 0.008 0.000 1.332 130 K HN 0.371 nan 8.250 nan 0.000 0.569 131 G N 0.035 108.843 108.800 0.013 0.000 2.543 131 G HA2 0.197 4.157 3.960 0.000 0.000 0.290 131 G HA3 0.197 4.157 3.960 0.000 0.000 0.290 131 G C 0.630 175.536 174.900 0.009 0.000 1.310 131 G CA -0.038 45.071 45.100 0.015 0.000 1.025 131 G HN 0.038 nan 8.290 nan 0.000 0.502 132 T N 0.531 115.090 114.554 0.007 0.000 2.995 132 T HA 0.047 4.397 4.350 0.000 0.000 0.269 132 T C 2.631 177.322 174.700 -0.014 0.000 1.091 132 T CA 1.252 63.343 62.100 -0.014 0.000 1.128 132 T CB -0.123 68.734 68.868 -0.018 0.000 0.891 132 T HN 0.586 nan 8.240 nan 0.000 0.492 133 A N 2.137 124.983 122.820 0.043 0.000 1.835 133 A HA -0.078 4.242 4.320 0.000 0.000 0.215 133 A C 2.681 180.332 177.584 0.112 0.000 1.199 133 A CA 1.958 54.068 52.037 0.122 0.000 0.615 133 A CB -1.270 17.825 19.000 0.159 0.000 0.838 133 A HN 0.469 nan 8.150 nan 0.000 0.444 134 V N -0.903 119.056 119.914 0.075 0.000 2.380 134 V HA -0.302 3.818 4.120 0.000 0.000 0.251 134 V C 2.303 178.399 176.094 0.003 0.000 1.063 134 V CA 2.608 64.941 62.300 0.056 0.000 1.055 134 V CB -1.055 30.789 31.823 0.034 0.000 0.657 134 V HN 0.599 nan 8.190 nan 0.000 0.455 135 K N 1.790 122.173 120.400 -0.028 0.000 2.020 135 K HA -0.331 3.989 4.320 0.000 0.000 0.212 135 K C 2.256 178.772 176.600 -0.139 0.000 1.050 135 K CA 2.754 59.001 56.287 -0.066 0.000 0.929 135 K CB -0.517 31.943 32.500 -0.066 0.000 0.714 135 K HN 0.548 nan 8.250 nan 0.000 0.443 136 K N 1.374 121.631 120.400 -0.237 0.000 2.015 136 K HA -0.188 4.132 4.320 0.000 0.000 0.216 136 K C 2.381 178.695 176.600 -0.477 0.000 1.052 136 K CA 1.956 57.953 56.287 -0.484 0.000 0.937 136 K CB -0.485 31.471 32.500 -0.907 0.000 0.719 136 K HN 0.157 nan 8.250 nan 0.000 0.446 137 R N 1.034 121.342 120.500 -0.321 0.000 2.117 137 R HA -0.184 4.156 4.340 0.000 0.000 0.243 137 R C 1.769 177.958 176.300 -0.185 0.000 1.143 137 R CA 2.191 58.212 56.100 -0.130 0.000 0.968 137 R CB -0.341 30.031 30.300 0.119 0.000 0.863 137 R HN 0.513 nan 8.270 nan 0.000 0.444 138 E N 0.181 120.329 120.200 -0.087 0.000 2.077 138 E HA -0.169 4.181 4.350 0.000 0.000 0.193 138 E C 1.723 178.315 176.600 -0.013 0.000 0.989 138 E CA 1.392 57.786 56.400 -0.011 0.000 0.800 138 E CB -0.106 29.589 29.700 -0.009 0.000 0.746 138 E HN 0.504 nan 8.360 nan 0.000 0.452 139 D N 0.585 120.940 120.400 -0.075 0.000 2.117 139 D HA -0.109 4.531 4.640 0.000 0.000 0.198 139 D C 2.214 178.487 176.300 -0.045 0.000 0.982 139 D CA 0.951 54.910 54.000 -0.067 0.000 0.828 139 D CB 0.031 40.763 40.800 -0.114 0.000 0.967 139 D HN 0.037 nan 8.370 nan 0.000 0.464 140 V N 1.154 121.015 119.914 -0.088 0.000 2.295 140 V HA -0.239 3.881 4.120 0.000 0.000 0.246 140 V C 2.103 178.260 176.094 0.104 0.000 1.049 140 V CA 1.669 63.956 62.300 -0.022 0.000 1.024 140 V CB -0.799 31.001 31.823 -0.038 0.000 0.648 140 V HN 0.301 nan 8.190 nan 0.000 0.447 141 H N -0.889 118.203 119.070 0.036 0.000 2.491 141 H HA -0.086 4.470 4.556 0.000 0.000 0.290 141 H C 2.514 177.851 175.328 0.016 0.000 1.050 141 H CA 0.957 57.025 56.048 0.033 0.000 1.309 141 H CB 0.228 30.014 29.762 0.039 0.000 1.392 141 H HN 0.238 nan 8.280 nan 0.000 0.554 142 R N -0.009 120.568 120.500 0.128 0.000 2.200 142 R HA -0.057 4.283 4.340 0.000 0.000 0.208 142 R C 2.046 178.377 176.300 0.051 0.000 1.033 142 R CA 0.368 56.508 56.100 0.067 0.000 1.000 142 R CB 0.117 30.440 30.300 0.038 0.000 0.906 142 R HN 0.144 nan 8.270 nan 0.000 0.462 143 M N 0.785 120.418 119.600 0.055 0.000 2.065 143 M HA -0.017 4.463 4.480 0.000 0.000 0.259 143 M C 0.892 177.228 176.300 0.060 0.000 1.071 143 M CA 1.703 57.033 55.300 0.050 0.000 1.109 143 M CB -0.406 32.222 32.600 0.047 0.000 1.313 143 M HN 0.154 nan 8.290 nan 0.000 0.408 144 A N -0.631 122.230 122.820 0.069 0.000 2.407 144 A HA 0.215 4.535 4.320 0.000 0.000 0.257 144 A C 1.049 178.655 177.584 0.037 0.000 1.131 144 A CA 0.655 52.725 52.037 0.055 0.000 0.803 144 A CB -0.301 18.723 19.000 0.041 0.000 1.083 144 A HN 0.690 nan 8.150 nan 0.000 0.512 145 E N -2.576 117.636 120.200 0.020 0.000 4.429 145 E HA -0.325 4.025 4.350 0.000 0.000 0.185 145 E C 1.195 177.796 176.600 0.001 0.000 1.272 145 E CA 3.387 59.789 56.400 0.004 0.000 2.340 145 E CB -1.858 27.841 29.700 -0.002 0.000 1.837 145 E HN 1.539 nan 8.360 nan 0.000 0.389 146 A N -0.082 122.746 122.820 0.013 0.000 2.248 146 A HA 0.015 4.335 4.320 0.000 0.000 0.210 146 A C 1.256 178.852 177.584 0.021 0.000 1.174 146 A CA 1.333 53.375 52.037 0.009 0.000 0.750 146 A CB -0.251 18.760 19.000 0.020 0.000 0.780 146 A HN 0.397 nan 8.150 nan 0.000 0.478 147 N N -1.653 117.072 118.700 0.042 0.000 2.082 147 N HA 0.029 4.769 4.740 0.000 0.000 0.228 147 N C 0.945 176.504 175.510 0.083 0.000 1.341 147 N CA 0.138 53.258 53.050 0.117 0.000 0.873 147 N CB 0.246 38.854 38.487 0.201 0.000 1.137 147 N HN 0.535 nan 8.380 nan 0.000 0.505 148 K N 1.646 122.056 120.400 0.017 0.000 2.442 148 K HA 0.026 4.346 4.320 0.000 0.000 0.199 148 K C 1.747 178.324 176.600 -0.038 0.000 1.044 148 K CA 1.038 57.337 56.287 0.020 0.000 0.941 148 K CB 0.126 32.629 32.500 0.005 0.000 0.759 148 K HN 0.128 nan 8.250 nan 0.000 0.472 149 A N 0.567 123.270 122.820 -0.195 0.000 1.883 149 A HA -0.156 4.164 4.320 0.000 0.000 0.217 149 A C 1.745 179.124 177.584 -0.342 0.000 1.186 149 A CA 1.509 53.324 52.037 -0.369 0.000 0.624 149 A CB -0.822 17.776 19.000 -0.671 0.000 0.822 149 A HN 0.420 nan 8.150 nan 0.000 0.444 150 F N -0.382 119.549 119.950 -0.032 0.000 2.604 150 F HA 0.299 4.826 4.527 0.000 0.000 0.298 150 F C 1.903 177.775 175.800 0.121 0.000 1.131 150 F CA 0.344 58.349 58.000 0.008 0.000 1.457 150 F CB -0.584 38.392 39.000 -0.040 0.000 1.095 150 F HN 0.474 nan 8.300 nan 0.000 0.574 151 A N 1.485 124.450 122.820 0.242 0.000 5.568 151 A HA -0.360 3.960 4.320 0.000 0.000 0.322 151 A C 0.989 178.827 177.584 0.424 0.000 1.802 151 A CA 2.146 54.368 52.037 0.309 0.000 0.727 151 A CB -1.455 17.701 19.000 0.259 0.000 1.362 151 A HN 0.846 nan 8.150 nan 0.000 0.396 152 H N -2.815 116.366 119.070 0.185 0.000 3.606 152 H HA 0.311 4.867 4.556 0.000 0.000 0.271 152 H C -0.028 175.322 175.328 0.037 0.000 1.145 152 H CA 0.534 56.636 56.048 0.090 0.000 1.059 152 H CB -1.749 28.042 29.762 0.049 0.000 2.988 152 H HN 1.437 nan 8.280 nan 0.000 0.767 153 Y N 0.000 120.177 120.300 -0.205 0.000 2.660 153 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 153 Y CA 0.000 57.973 58.100 -0.211 0.000 1.940 153 Y CB 0.000 38.406 38.460 -0.091 0.000 1.050 153 Y HN 0.000 nan 8.280 nan 0.000 0.758