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 2wmy_1_E DATA FIRST_RESID 5 DATA SEQUENCE MFDSILVICT GNICRSPIGE RLLRRLLPSK KINSAGVGAL VDHTADESAI DATA SEQUENCE RVAEKNGLCL KGHRGTKFTS ALARQYDLLL VMEYSHLEQI SRIAPEARGK DATA SEQUENCE TMLFGHWLDS KEIPDPYRMS DEAFDSVYQL LEQASKRWAE KLG 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 5 M HA 0.000 nan 4.480 nan 0.000 0.227 5 M C 0.000 176.111 176.300 -0.316 0.000 1.140 5 M CA 0.000 55.147 55.300 -0.256 0.000 0.988 5 M CB 0.000 32.383 32.600 -0.362 0.000 1.302 6 F N 2.258 122.223 119.950 0.025 0.000 2.423 6 F HA 0.298 4.825 4.527 -0.001 0.000 0.356 6 F C 0.932 176.741 175.800 0.016 0.000 1.170 6 F CA -0.234 57.777 58.000 0.019 0.000 1.163 6 F CB 0.135 39.145 39.000 0.017 0.000 1.318 6 F HN 0.282 nan 8.300 nan 0.000 0.569 7 D N 0.361 120.839 120.400 0.131 0.000 2.423 7 D HA 0.065 4.705 4.640 -0.000 0.000 0.208 7 D C 0.030 176.383 176.300 0.089 0.000 1.068 7 D CA 0.617 54.667 54.000 0.084 0.000 0.860 7 D CB 0.659 41.476 40.800 0.029 0.000 0.992 7 D HN 0.273 nan 8.370 nan 0.000 0.504 8 S N -0.054 115.716 115.700 0.117 0.000 2.482 8 S HA 0.623 5.093 4.470 -0.000 0.000 0.303 8 S C -0.134 174.628 174.600 0.270 0.000 1.091 8 S CA -0.669 57.630 58.200 0.164 0.000 1.057 8 S CB 2.048 65.264 63.200 0.027 0.000 1.031 8 S HN 0.066 nan 8.310 nan 0.000 0.485 9 I N 2.670 123.423 120.570 0.306 0.000 2.499 9 I HA 0.376 4.546 4.170 -0.000 0.000 0.288 9 I C -1.394 174.698 176.117 -0.041 0.000 1.048 9 I CA -0.811 60.559 61.300 0.118 0.000 1.062 9 I CB 1.845 39.830 38.000 -0.025 0.000 1.238 9 I HN 0.361 nan 8.210 nan 0.000 0.426 10 L N 7.983 129.059 121.223 -0.245 0.000 2.276 10 L HA 0.488 4.828 4.340 -0.000 0.000 0.286 10 L C -0.554 176.175 176.870 -0.234 0.000 1.024 10 L CA -0.385 54.158 54.840 -0.495 0.000 0.826 10 L CB 1.419 43.094 42.059 -0.639 0.000 1.211 10 L HN 0.308 nan 8.230 nan 0.000 0.422 11 V N 6.818 126.630 119.914 -0.169 0.000 2.461 11 V HA 0.395 4.515 4.120 -0.000 0.000 0.275 11 V C 0.258 176.262 176.094 -0.151 0.000 1.047 11 V CA -0.170 62.071 62.300 -0.098 0.000 0.955 11 V CB 1.024 32.826 31.823 -0.035 0.000 0.988 11 V HN 0.569 nan 8.190 nan 0.000 0.471 12 I N 5.335 125.789 120.570 -0.193 0.000 2.466 12 I HA 0.559 4.729 4.170 -0.000 0.000 0.289 12 I C 0.325 176.218 176.117 -0.373 0.000 1.026 12 I CA -0.324 60.802 61.300 -0.290 0.000 1.078 12 I CB 1.710 39.455 38.000 -0.425 0.000 1.249 12 I HN 0.899 nan 8.210 nan 0.000 0.429 13 C N 1.904 120.989 119.300 -0.359 0.000 4.146 13 C HA 0.598 5.058 4.460 -0.000 0.000 0.278 13 C C 1.439 176.192 174.990 -0.394 0.000 3.879 13 C CA 0.072 58.866 59.018 -0.374 0.000 1.763 13 C CB 1.285 28.926 27.740 -0.165 0.000 4.540 13 C HN 0.734 nan 8.230 nan 0.000 0.520 14 T N 0.464 114.948 114.554 -0.117 0.000 2.990 14 T HA 0.245 4.594 4.350 -0.000 0.000 0.237 14 T C 1.779 176.426 174.700 -0.088 0.000 1.009 14 T CA 1.235 63.315 62.100 -0.034 0.000 1.195 14 T CB -0.922 67.998 68.868 0.087 0.000 0.885 14 T HN 0.952 nan 8.240 nan 0.000 0.424 15 G N 0.825 109.546 108.800 -0.131 0.000 2.623 15 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.214 15 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.214 15 G C 0.569 175.399 174.900 -0.116 0.000 1.138 15 G CA 0.320 45.311 45.100 -0.181 0.000 0.794 15 G HN 0.678 nan 8.290 nan 0.000 0.535 16 N N -0.300 118.348 118.700 -0.087 0.000 2.735 16 N HA -0.205 4.535 4.740 -0.000 0.000 0.248 16 N C 1.052 176.605 175.510 0.072 0.000 1.083 16 N CA 0.838 53.884 53.050 -0.006 0.000 0.703 16 N CB -0.800 37.713 38.487 0.043 0.000 1.005 16 N HN 0.635 nan 8.380 nan 0.000 0.550 17 I N -5.536 115.008 120.570 -0.043 0.000 4.592 17 I HA 0.261 4.431 4.170 -0.000 0.000 0.329 17 I C 1.290 177.383 176.117 -0.039 0.000 1.309 17 I CA -0.418 60.869 61.300 -0.020 0.000 1.243 17 I CB 0.247 38.235 38.000 -0.020 0.000 1.241 17 I HN 0.100 nan 8.210 nan 0.000 0.434 18 C N 1.075 120.350 119.300 -0.042 0.000 3.043 18 C HA 0.330 4.789 4.460 -0.000 0.000 0.242 18 C C 2.665 177.632 174.990 -0.038 0.000 2.098 18 C CA 0.203 59.251 59.018 0.050 0.000 1.560 18 C CB -0.320 27.495 27.740 0.126 0.000 1.342 18 C HN 0.335 nan 8.230 nan 0.000 0.781 19 R N 2.293 122.734 120.500 -0.100 0.000 2.055 19 R HA -0.101 4.239 4.340 -0.000 0.000 0.228 19 R C 2.416 178.568 176.300 -0.246 0.000 1.143 19 R CA 2.020 58.015 56.100 -0.175 0.000 0.945 19 R CB -0.585 29.598 30.300 -0.195 0.000 0.841 19 R HN 0.691 nan 8.270 nan 0.000 0.429 20 S N 0.724 116.287 115.700 -0.229 0.000 2.382 20 S HA -0.024 4.445 4.470 -0.000 0.000 0.228 20 S C -1.014 173.473 174.600 -0.189 0.000 1.027 20 S CA 0.794 58.855 58.200 -0.231 0.000 0.991 20 S CB -1.169 61.926 63.200 -0.175 0.000 0.823 20 S HN 0.104 nan 8.310 nan 0.000 0.469 21 P HA 0.021 nan 4.420 nan 0.000 0.218 21 P C 1.395 178.599 177.300 -0.160 0.000 1.148 21 P CA 0.923 63.836 63.100 -0.312 0.000 0.822 21 P CB -0.137 31.162 31.700 -0.669 0.000 0.784 22 I N -0.952 119.536 120.570 -0.137 0.000 2.277 22 I HA -0.096 4.074 4.170 -0.000 0.000 0.243 22 I C 2.543 178.602 176.117 -0.098 0.000 1.094 22 I CA 1.596 62.857 61.300 -0.066 0.000 1.393 22 I CB -1.196 36.792 38.000 -0.020 0.000 1.078 22 I HN -0.014 nan 8.210 nan 0.000 0.417 23 G N 0.365 109.033 108.800 -0.220 0.000 2.440 23 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.218 23 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.218 23 G C 1.506 176.436 174.900 0.050 0.000 1.154 23 G CA 0.915 45.895 45.100 -0.201 0.000 0.767 23 G HN 0.466 nan 8.290 nan 0.000 0.552 24 E N 0.179 120.372 120.200 -0.011 0.000 2.049 24 E HA -0.222 4.127 4.350 -0.000 0.000 0.198 24 E C 2.641 179.274 176.600 0.056 0.000 1.007 24 E CA 1.009 57.430 56.400 0.036 0.000 0.809 24 E CB -0.050 29.660 29.700 0.017 0.000 0.749 24 E HN 0.192 nan 8.360 nan 0.000 0.450 25 R N 0.247 120.771 120.500 0.040 0.000 2.090 25 R HA -0.039 4.300 4.340 -0.000 0.000 0.228 25 R C 2.609 178.950 176.300 0.068 0.000 1.110 25 R CA 0.647 56.781 56.100 0.056 0.000 0.973 25 R CB -0.840 29.493 30.300 0.055 0.000 0.869 25 R HN 0.344 nan 8.270 nan 0.000 0.440 26 L N 0.589 121.852 121.223 0.067 0.000 1.989 26 L HA -0.189 4.151 4.340 -0.000 0.000 0.211 26 L C 2.515 179.438 176.870 0.089 0.000 1.071 26 L CA 1.367 56.251 54.840 0.073 0.000 0.749 26 L CB -0.591 41.500 42.059 0.053 0.000 0.890 26 L HN 0.102 nan 8.230 nan 0.000 0.431 27 L N -0.824 120.466 121.223 0.113 0.000 2.131 27 L HA -0.201 4.139 4.340 -0.000 0.000 0.210 27 L C 2.858 179.770 176.870 0.070 0.000 1.092 27 L CA 1.141 56.037 54.840 0.093 0.000 0.759 27 L CB -0.421 41.695 42.059 0.095 0.000 0.903 27 L HN 0.223 nan 8.230 nan 0.000 0.435 28 R N -0.525 120.016 120.500 0.069 0.000 2.081 28 R HA -0.157 4.182 4.340 -0.000 0.000 0.235 28 R C 2.389 178.722 176.300 0.056 0.000 1.131 28 R CA 1.085 57.221 56.100 0.061 0.000 0.960 28 R CB -0.320 30.017 30.300 0.061 0.000 0.856 28 R HN 0.261 nan 8.270 nan 0.000 0.436 29 R N 0.735 121.270 120.500 0.059 0.000 2.113 29 R HA -0.183 4.157 4.340 -0.000 0.000 0.244 29 R C 2.105 178.434 176.300 0.050 0.000 1.142 29 R CA 1.694 57.828 56.100 0.055 0.000 0.953 29 R CB -0.234 30.103 30.300 0.062 0.000 0.860 29 R HN 0.206 nan 8.270 nan 0.000 0.438 30 L N -0.307 120.947 121.223 0.052 0.000 2.249 30 L HA 0.054 4.394 4.340 -0.000 0.000 0.207 30 L C 0.488 177.384 176.870 0.043 0.000 1.090 30 L CA 0.439 55.307 54.840 0.047 0.000 0.802 30 L CB 0.279 42.368 42.059 0.051 0.000 0.947 30 L HN 0.096 nan 8.230 nan 0.000 0.453 31 L N 0.123 121.374 121.223 0.047 0.000 2.495 31 L HA 0.279 4.619 4.340 -0.000 0.000 0.248 31 L C -1.912 174.985 176.870 0.045 0.000 1.229 31 L CA -1.155 53.712 54.840 0.045 0.000 0.942 31 L CB 0.879 42.968 42.059 0.049 0.000 1.242 31 L HN -0.174 nan 8.230 nan 0.000 0.484 32 P HA -0.080 nan 4.420 nan 0.000 0.226 32 P C 1.234 178.556 177.300 0.037 0.000 1.153 32 P CA 0.776 63.899 63.100 0.039 0.000 0.777 32 P CB 0.295 32.015 31.700 0.034 0.000 0.794 33 S N -2.574 113.148 115.700 0.036 0.000 2.556 33 S HA 0.177 4.647 4.470 -0.000 0.000 0.216 33 S C 0.704 175.326 174.600 0.036 0.000 0.970 33 S CA -0.204 58.016 58.200 0.032 0.000 0.912 33 S CB -0.294 62.922 63.200 0.028 0.000 0.790 33 S HN 0.063 nan 8.310 nan 0.000 0.504 34 K N 1.626 122.053 120.400 0.045 0.000 2.118 34 K HA 0.361 4.681 4.320 -0.000 0.000 0.254 34 K C -0.553 176.085 176.600 0.064 0.000 0.961 34 K CA -0.682 55.638 56.287 0.054 0.000 0.876 34 K CB 1.308 33.846 32.500 0.063 0.000 1.077 34 K HN 0.055 nan 8.250 nan 0.000 0.440 35 K N 3.498 123.941 120.400 0.072 0.000 2.292 35 K HA 0.194 4.513 4.320 -0.000 0.000 0.290 35 K C -0.942 175.767 176.600 0.182 0.000 1.083 35 K CA -0.024 56.323 56.287 0.100 0.000 0.918 35 K CB 0.089 32.621 32.500 0.053 0.000 1.089 35 K HN 0.469 nan 8.250 nan 0.000 0.473 36 I N 4.813 125.477 120.570 0.157 0.000 2.439 36 I HA 0.289 4.459 4.170 -0.000 0.000 0.283 36 I C -0.469 175.714 176.117 0.110 0.000 1.023 36 I CA -0.867 60.514 61.300 0.135 0.000 1.100 36 I CB 1.506 39.555 38.000 0.081 0.000 1.238 36 I HN 0.654 nan 8.210 nan 0.000 0.445 37 N N 3.392 122.125 118.700 0.056 0.000 3.038 37 N HA 0.649 5.389 4.740 -0.000 0.000 0.307 37 N C -1.026 174.417 175.510 -0.111 0.000 1.441 37 N CA -0.541 52.508 53.050 -0.001 0.000 0.772 37 N CB 2.345 40.875 38.487 0.072 0.000 1.651 37 N HN 0.623 nan 8.380 nan 0.000 0.593 38 S N -1.372 114.288 115.700 -0.066 0.000 2.550 38 S HA 0.918 5.388 4.470 -0.000 0.000 0.270 38 S C -1.214 173.376 174.600 -0.017 0.000 1.145 38 S CA -0.709 57.457 58.200 -0.056 0.000 0.852 38 S CB 2.075 65.274 63.200 -0.001 0.000 1.119 38 S HN 0.853 nan 8.310 nan 0.000 0.465 39 A N 0.357 123.164 122.820 -0.022 0.000 2.557 39 A HA 1.010 5.330 4.320 -0.000 0.000 0.292 39 A C -0.328 177.246 177.584 -0.018 0.000 1.139 39 A CA -0.495 51.555 52.037 0.021 0.000 0.665 39 A CB 0.815 19.865 19.000 0.084 0.000 1.285 39 A HN 2.069 nan 8.150 nan 0.000 0.433 40 G N -1.226 107.579 108.800 0.008 0.000 2.682 40 G HA2 0.627 4.587 3.960 -0.000 0.000 0.300 40 G HA3 0.627 4.587 3.960 -0.000 0.000 0.300 40 G C 0.386 175.277 174.900 -0.015 0.000 1.391 40 G CA 0.239 45.300 45.100 -0.066 0.000 0.990 40 G HN 1.846 nan 8.290 nan 0.000 0.501 41 V N -0.245 119.614 119.914 -0.090 0.000 3.141 41 V HA 0.355 4.475 4.120 -0.000 0.000 0.265 41 V C 1.222 177.327 176.094 0.019 0.000 1.126 41 V CA 1.363 63.659 62.300 -0.007 0.000 1.141 41 V CB -0.022 31.766 31.823 -0.057 0.000 0.743 41 V HN 1.034 nan 8.190 nan 0.000 0.492 42 G N 0.018 108.811 108.800 -0.010 0.000 4.864 42 G HA2 0.639 4.599 3.960 -0.000 0.000 0.280 42 G HA3 0.639 4.599 3.960 -0.000 0.000 0.280 42 G C 0.173 175.042 174.900 -0.051 0.000 1.239 42 G CA 0.265 45.355 45.100 -0.015 0.000 0.951 42 G HN 0.744 nan 8.290 nan 0.000 0.583 43 A N 0.436 123.230 122.820 -0.044 0.000 2.445 43 A HA 0.575 4.895 4.320 -0.000 0.000 0.242 43 A C 0.443 177.958 177.584 -0.115 0.000 1.075 43 A CA -0.089 51.907 52.037 -0.068 0.000 0.777 43 A CB 0.352 19.332 19.000 -0.033 0.000 1.013 43 A HN 0.491 nan 8.150 nan 0.000 0.493 44 L N 3.538 124.657 121.223 -0.174 0.000 2.358 44 L HA 0.157 4.496 4.340 -0.000 0.000 0.274 44 L C -0.387 176.369 176.870 -0.191 0.000 1.136 44 L CA -0.564 54.072 54.840 -0.341 0.000 0.970 44 L CB 0.038 41.759 42.059 -0.564 0.000 1.314 44 L HN 0.443 nan 8.230 nan 0.000 0.427 45 V N 3.457 123.316 119.914 -0.091 0.000 2.540 45 V HA -0.046 4.074 4.120 -0.000 0.000 0.297 45 V C 0.729 176.889 176.094 0.109 0.000 1.024 45 V CA 0.517 62.819 62.300 0.004 0.000 1.105 45 V CB 0.509 32.331 31.823 -0.001 0.000 0.938 45 V HN 0.842 nan 8.190 nan 0.000 0.482 46 D N 0.672 121.117 120.400 0.074 0.000 2.911 46 D HA -0.169 4.471 4.640 -0.000 0.000 0.199 46 D C 0.462 176.835 176.300 0.121 0.000 1.041 46 D CA 1.095 55.140 54.000 0.074 0.000 1.013 46 D CB -1.102 39.737 40.800 0.065 0.000 1.093 46 D HN 0.837 nan 8.370 nan 0.000 0.431 47 H N 0.553 119.615 119.070 -0.013 0.000 2.610 47 H HA 0.262 4.817 4.556 -0.000 0.000 0.336 47 H C 0.936 176.290 175.328 0.043 0.000 1.087 47 H CA 0.327 56.385 56.048 0.017 0.000 1.405 47 H CB 1.213 30.991 29.762 0.026 0.000 1.460 47 H HN -0.077 nan 8.280 nan 0.000 0.538 48 T N 1.277 115.903 114.554 0.120 0.000 2.748 48 T HA 0.230 4.580 4.350 -0.000 0.000 0.304 48 T C 0.348 175.180 174.700 0.220 0.000 1.041 48 T CA -0.447 61.740 62.100 0.145 0.000 1.033 48 T CB 0.228 69.139 68.868 0.071 0.000 0.995 48 T HN 0.713 nan 8.240 nan 0.000 0.536 49 A N 2.318 125.273 122.820 0.225 0.000 2.520 49 A HA 0.228 4.548 4.320 -0.000 0.000 0.235 49 A C 0.293 177.933 177.584 0.094 0.000 1.065 49 A CA -0.288 51.819 52.037 0.116 0.000 0.764 49 A CB -0.233 18.772 19.000 0.007 0.000 1.002 49 A HN 0.965 nan 8.150 nan 0.000 0.502 50 D N 0.479 120.939 120.400 0.099 0.000 2.472 50 D HA 0.032 4.672 4.640 -0.000 0.000 0.237 50 D C 1.183 177.505 176.300 0.037 0.000 1.141 50 D CA 0.670 54.746 54.000 0.126 0.000 0.875 50 D CB 0.563 41.503 40.800 0.234 0.000 1.192 50 D HN 0.671 nan 8.370 nan 0.000 0.450 51 E N 1.214 121.419 120.200 0.008 0.000 2.085 51 E HA -0.216 4.134 4.350 -0.000 0.000 0.194 51 E C 1.539 178.043 176.600 -0.160 0.000 0.994 51 E CA 1.363 57.730 56.400 -0.056 0.000 0.801 51 E CB 0.106 29.777 29.700 -0.048 0.000 0.743 51 E HN 0.465 nan 8.360 nan 0.000 0.453 52 S N -0.040 115.476 115.700 -0.306 0.000 2.402 52 S HA -0.108 4.362 4.470 -0.000 0.000 0.229 52 S C 1.898 176.109 174.600 -0.647 0.000 1.021 52 S CA 0.758 58.547 58.200 -0.684 0.000 0.974 52 S CB -0.114 62.273 63.200 -1.355 0.000 0.800 52 S HN 0.471 nan 8.310 nan 0.000 0.484 53 A N 1.723 124.376 122.820 -0.279 0.000 1.873 53 A HA -0.015 4.305 4.320 -0.000 0.000 0.215 53 A C 2.035 179.623 177.584 0.007 0.000 1.186 53 A CA 1.106 53.182 52.037 0.066 0.000 0.616 53 A CB -0.693 18.412 19.000 0.174 0.000 0.823 53 A HN 0.475 nan 8.150 nan 0.000 0.442 54 I N -0.988 119.563 120.570 -0.033 0.000 2.226 54 I HA -0.276 3.894 4.170 -0.000 0.000 0.245 54 I C 2.708 178.790 176.117 -0.059 0.000 1.100 54 I CA 1.795 63.078 61.300 -0.028 0.000 1.374 54 I CB -0.367 37.620 38.000 -0.023 0.000 1.057 54 I HN 0.382 nan 8.210 nan 0.000 0.413 55 R N 0.737 121.175 120.500 -0.103 0.000 2.080 55 R HA -0.188 4.151 4.340 -0.000 0.000 0.236 55 R C 2.396 178.626 176.300 -0.117 0.000 1.137 55 R CA 1.895 57.927 56.100 -0.114 0.000 0.943 55 R CB -0.471 29.739 30.300 -0.151 0.000 0.846 55 R HN 0.217 nan 8.270 nan 0.000 0.431 56 V N 0.593 120.435 119.914 -0.119 0.000 2.515 56 V HA -0.130 3.989 4.120 -0.000 0.000 0.250 56 V C 2.140 178.062 176.094 -0.287 0.000 1.058 56 V CA 1.908 64.124 62.300 -0.141 0.000 1.064 56 V CB -0.230 31.597 31.823 0.006 0.000 0.675 56 V HN 0.568 nan 8.190 nan 0.000 0.461 57 A N -0.569 122.165 122.820 -0.144 0.000 1.858 57 A HA -0.251 4.069 4.320 -0.000 0.000 0.216 57 A C 2.078 179.590 177.584 -0.121 0.000 1.190 57 A CA 1.991 53.965 52.037 -0.105 0.000 0.617 57 A CB -0.683 18.353 19.000 0.060 0.000 0.827 57 A HN 0.638 nan 8.150 nan 0.000 0.443 58 E N -0.585 119.569 120.200 -0.078 0.000 2.118 58 E HA -0.218 4.132 4.350 -0.000 0.000 0.195 58 E C 2.085 178.635 176.600 -0.082 0.000 0.992 58 E CA 1.371 57.736 56.400 -0.058 0.000 0.804 58 E CB -0.122 29.554 29.700 -0.040 0.000 0.741 58 E HN 0.614 nan 8.360 nan 0.000 0.458 59 K N 0.722 121.051 120.400 -0.119 0.000 2.074 59 K HA -0.146 4.174 4.320 -0.000 0.000 0.209 59 K C 1.247 177.767 176.600 -0.133 0.000 1.048 59 K CA 1.299 57.515 56.287 -0.119 0.000 0.926 59 K CB 0.058 32.477 32.500 -0.135 0.000 0.713 59 K HN 0.064 nan 8.250 nan 0.000 0.444 60 N N -0.422 118.144 118.700 -0.223 0.000 2.313 60 N HA 0.023 4.763 4.740 -0.000 0.000 0.207 60 N C 0.251 175.740 175.510 -0.035 0.000 1.141 60 N CA 0.806 53.751 53.050 -0.176 0.000 0.830 60 N CB 1.070 39.296 38.487 -0.434 0.000 1.008 60 N HN 0.440 nan 8.380 nan 0.000 0.481 61 G N 1.333 110.115 108.800 -0.030 0.000 2.160 61 G HA2 -0.266 3.693 3.960 -0.000 0.000 0.251 61 G HA3 -0.266 3.693 3.960 -0.000 0.000 0.251 61 G C -0.247 174.681 174.900 0.045 0.000 1.008 61 G CA 0.055 45.162 45.100 0.013 0.000 0.724 61 G HN 0.323 nan 8.290 nan 0.000 0.514 62 L N 0.456 121.714 121.223 0.057 0.000 2.307 62 L HA 0.788 5.128 4.340 -0.000 0.000 0.284 62 L C 0.412 177.323 176.870 0.067 0.000 1.023 62 L CA -1.025 53.875 54.840 0.101 0.000 0.810 62 L CB 1.636 43.822 42.059 0.213 0.000 1.231 62 L HN 0.424 nan 8.230 nan 0.000 0.423 63 C N 5.802 125.139 119.300 0.062 0.000 2.295 63 C HA 0.488 4.948 4.460 -0.000 0.000 0.331 63 C C 0.902 175.923 174.990 0.052 0.000 1.280 63 C CA -0.635 58.411 59.018 0.047 0.000 1.746 63 C CB 0.242 28.006 27.740 0.041 0.000 2.328 63 C HN 0.889 nan 8.230 nan 0.000 0.521 64 L N 4.323 125.573 121.223 0.044 0.000 2.640 64 L HA 0.300 4.640 4.340 -0.000 0.000 0.230 64 L C 1.276 178.189 176.870 0.070 0.000 1.123 64 L CA 0.686 55.551 54.840 0.043 0.000 0.900 64 L CB -0.764 41.304 42.059 0.015 0.000 1.146 64 L HN 0.662 nan 8.230 nan 0.000 0.484 65 K N -0.065 120.370 120.400 0.059 0.000 2.485 65 K HA 0.310 4.630 4.320 -0.000 0.000 0.277 65 K C 1.218 177.862 176.600 0.074 0.000 0.990 65 K CA 0.848 57.171 56.287 0.060 0.000 0.994 65 K CB 0.049 32.573 32.500 0.040 0.000 0.906 65 K HN 0.248 nan 8.250 nan 0.000 0.488 66 G N 1.341 110.185 108.800 0.072 0.000 2.175 66 G HA2 -0.283 3.676 3.960 -0.000 0.000 0.244 66 G HA3 -0.283 3.676 3.960 -0.000 0.000 0.244 66 G C -0.078 174.867 174.900 0.075 0.000 0.982 66 G CA 0.431 45.567 45.100 0.060 0.000 0.641 66 G HN 0.832 nan 8.290 nan 0.000 0.527 67 H N 0.778 119.860 119.070 0.021 0.000 2.707 67 H HA 0.656 5.212 4.556 -0.000 0.000 0.359 67 H C 0.496 175.839 175.328 0.023 0.000 1.113 67 H CA 0.468 56.529 56.048 0.022 0.000 1.422 67 H CB 0.524 30.300 29.762 0.023 0.000 1.443 67 H HN 0.456 nan 8.280 nan 0.000 0.591 68 R N 3.463 123.468 120.500 -0.824 0.000 2.515 68 R HA 0.362 4.702 4.340 -0.000 0.000 0.291 68 R C -0.779 175.162 176.300 -0.599 0.000 1.046 68 R CA -0.706 55.105 56.100 -0.481 0.000 0.914 68 R CB 1.060 31.229 30.300 -0.220 0.000 1.191 68 R HN 0.917 nan 8.270 nan 0.000 0.435 69 G N 2.402 111.060 108.800 -0.236 0.000 2.305 69 G HA2 0.194 4.153 3.960 -0.000 0.000 0.243 69 G HA3 0.194 4.153 3.960 -0.000 0.000 0.243 69 G C -0.670 174.188 174.900 -0.070 0.000 1.288 69 G CA 0.346 45.412 45.100 -0.057 0.000 0.901 69 G HN 0.528 nan 8.290 nan 0.000 0.516 70 T N 1.706 116.234 114.554 -0.042 0.000 2.886 70 T HA 0.385 4.735 4.350 -0.000 0.000 0.292 70 T C -0.139 174.559 174.700 -0.003 0.000 1.012 70 T CA -0.759 61.322 62.100 -0.031 0.000 0.982 70 T CB 1.949 70.795 68.868 -0.037 0.000 1.018 70 T HN 0.553 nan 8.240 nan 0.000 0.451 71 K N 2.487 122.884 120.400 -0.004 0.000 2.297 71 K HA 0.397 4.717 4.320 -0.000 0.000 0.286 71 K C -0.720 175.900 176.600 0.033 0.000 1.053 71 K CA -0.787 55.509 56.287 0.015 0.000 0.940 71 K CB 0.021 32.518 32.500 -0.004 0.000 1.019 71 K HN 0.475 nan 8.250 nan 0.000 0.475 72 F N 4.421 124.335 119.950 -0.060 0.000 2.538 72 F HA 0.246 4.773 4.527 -0.000 0.000 0.371 72 F C 0.119 175.898 175.800 -0.035 0.000 1.087 72 F CA 0.714 58.678 58.000 -0.060 0.000 1.250 72 F CB 0.401 39.350 39.000 -0.085 0.000 1.110 72 F HN 0.681 nan 8.300 nan 0.000 0.570 73 T N 0.819 114.802 114.554 -0.951 0.000 2.864 73 T HA 0.311 4.661 4.350 -0.000 0.000 0.299 73 T C 0.709 174.911 174.700 -0.829 0.000 1.166 73 T CA -0.188 61.514 62.100 -0.662 0.000 1.007 73 T CB 1.127 69.819 68.868 -0.294 0.000 1.219 73 T HN 0.646 nan 8.240 nan 0.000 0.506 74 S N 1.169 116.626 115.700 -0.406 0.000 2.370 74 S HA -0.103 4.366 4.470 -0.000 0.000 0.226 74 S C 2.401 176.889 174.600 -0.187 0.000 1.033 74 S CA 1.159 59.218 58.200 -0.234 0.000 1.011 74 S CB -1.254 61.894 63.200 -0.086 0.000 0.852 74 S HN 1.209 nan 8.310 nan 0.000 0.457 75 A N 1.842 124.563 122.820 -0.165 0.000 1.902 75 A HA 0.054 4.374 4.320 -0.000 0.000 0.217 75 A C 2.270 179.799 177.584 -0.091 0.000 1.181 75 A CA 1.651 53.627 52.037 -0.102 0.000 0.623 75 A CB -0.958 17.992 19.000 -0.083 0.000 0.818 75 A HN 0.568 nan 8.150 nan 0.000 0.443 76 L N -0.207 120.927 121.223 -0.147 0.000 2.046 76 L HA -0.039 4.301 4.340 -0.000 0.000 0.208 76 L C 2.629 179.540 176.870 0.069 0.000 1.077 76 L CA 2.132 56.941 54.840 -0.051 0.000 0.747 76 L CB -0.805 41.177 42.059 -0.128 0.000 0.896 76 L HN 0.339 nan 8.230 nan 0.000 0.432 77 A N -0.523 122.261 122.820 -0.060 0.000 1.978 77 A HA -0.216 4.104 4.320 -0.000 0.000 0.220 77 A C 2.363 180.046 177.584 0.165 0.000 1.170 77 A CA 1.596 53.705 52.037 0.120 0.000 0.636 77 A CB -0.595 18.469 19.000 0.106 0.000 0.810 77 A HN 0.520 nan 8.150 nan 0.000 0.448 78 R N -0.535 120.006 120.500 0.068 0.000 2.237 78 R HA -0.092 4.247 4.340 -0.000 0.000 0.219 78 R C 1.422 177.727 176.300 0.008 0.000 1.080 78 R CA 1.226 57.349 56.100 0.038 0.000 0.995 78 R CB -0.148 30.152 30.300 0.001 0.000 0.875 78 R HN 0.692 nan 8.270 nan 0.000 0.462 79 Q N -0.890 118.908 119.800 -0.004 0.000 2.320 79 Q HA 0.067 4.407 4.340 -0.000 0.000 0.201 79 Q C -0.775 174.900 176.000 -0.543 0.000 0.910 79 Q CA 0.350 56.000 55.803 -0.255 0.000 0.946 79 Q CB 0.527 29.056 28.738 -0.347 0.000 1.062 79 Q HN 0.251 nan 8.270 nan 0.000 0.503 80 Y N -0.899 119.416 120.300 0.026 0.000 2.477 80 Y HA 0.192 4.742 4.550 -0.001 0.000 0.347 80 Y C 0.413 176.351 175.900 0.063 0.000 0.981 80 Y CA -1.145 56.980 58.100 0.042 0.000 1.033 80 Y CB 1.594 40.081 38.460 0.045 0.000 1.245 80 Y HN -0.087 nan 8.280 nan 0.000 0.455 81 D N 1.498 122.031 120.400 0.221 0.000 2.333 81 D HA 0.065 4.705 4.640 -0.000 0.000 0.208 81 D C -0.439 176.071 176.300 0.350 0.000 0.984 81 D CA 0.951 55.090 54.000 0.233 0.000 0.873 81 D CB 0.777 41.700 40.800 0.206 0.000 0.935 81 D HN 0.255 nan 8.370 nan 0.000 0.521 82 L N 0.596 121.958 121.223 0.231 0.000 2.543 82 L HA 0.313 4.653 4.340 -0.000 0.000 0.265 82 L C -2.029 174.812 176.870 -0.049 0.000 0.945 82 L CA -0.679 54.183 54.840 0.036 0.000 0.869 82 L CB 1.858 43.808 42.059 -0.182 0.000 1.294 82 L HN -0.338 nan 8.230 nan 0.000 0.405 83 L N 5.551 126.724 121.223 -0.083 0.000 2.307 83 L HA 0.619 4.958 4.340 -0.000 0.000 0.284 83 L C -0.786 175.967 176.870 -0.194 0.000 1.023 83 L CA -0.142 54.630 54.840 -0.113 0.000 0.810 83 L CB 1.664 43.692 42.059 -0.053 0.000 1.231 83 L HN 0.502 nan 8.230 nan 0.000 0.423 84 L N 4.486 125.595 121.223 -0.189 0.000 2.343 84 L HA 0.678 5.018 4.340 -0.000 0.000 0.278 84 L C -0.431 176.415 176.870 -0.039 0.000 0.996 84 L CA -0.888 53.867 54.840 -0.142 0.000 0.831 84 L CB 1.808 43.743 42.059 -0.207 0.000 1.232 84 L HN 0.427 nan 8.230 nan 0.000 0.413 85 V N 0.949 120.840 119.914 -0.039 0.000 2.881 85 V HA 0.471 4.591 4.120 -0.000 0.000 0.316 85 V C 0.787 176.918 176.094 0.062 0.000 1.070 85 V CA -0.826 61.438 62.300 -0.060 0.000 0.976 85 V CB 2.263 34.025 31.823 -0.102 0.000 1.038 85 V HN 0.712 nan 8.190 nan 0.000 0.446 86 M N 0.951 120.631 119.600 0.132 0.000 2.287 86 M HA 0.313 4.793 4.480 -0.000 0.000 0.266 86 M C 0.741 177.067 176.300 0.043 0.000 1.079 86 M CA 1.220 56.582 55.300 0.103 0.000 1.146 86 M CB -0.797 31.849 32.600 0.076 0.000 1.374 86 M HN 0.854 nan 8.290 nan 0.000 0.435 87 E N -1.350 118.894 120.200 0.073 0.000 2.256 87 E HA 0.202 4.552 4.350 -0.000 0.000 0.267 87 E C -0.032 176.461 176.600 -0.179 0.000 0.892 87 E CA -0.523 55.749 56.400 -0.212 0.000 0.775 87 E CB 1.679 31.080 29.700 -0.499 0.000 1.207 87 E HN 0.023 nan 8.360 nan 0.000 0.420 88 Y N 1.179 121.426 120.300 -0.089 0.000 2.114 88 Y HA -0.308 4.242 4.550 -0.000 0.000 0.282 88 Y C 2.727 178.579 175.900 -0.080 0.000 1.165 88 Y CA 2.120 60.184 58.100 -0.060 0.000 1.148 88 Y CB -0.431 37.997 38.460 -0.054 0.000 0.972 88 Y HN 0.558 nan 8.280 nan 0.000 0.504 89 S N -1.165 114.538 115.700 0.005 0.000 2.419 89 S HA -0.267 4.203 4.470 -0.000 0.000 0.235 89 S C 1.525 176.102 174.600 -0.039 0.000 1.019 89 S CA 1.702 59.871 58.200 -0.052 0.000 0.982 89 S CB -1.010 62.119 63.200 -0.120 0.000 0.789 89 S HN 0.661 nan 8.310 nan 0.000 0.490 90 H N 1.071 120.123 119.070 -0.030 0.000 2.457 90 H HA 0.167 4.723 4.556 -0.000 0.000 0.294 90 H C 1.953 177.230 175.328 -0.087 0.000 1.064 90 H CA 1.176 57.173 56.048 -0.086 0.000 1.330 90 H CB -0.191 29.492 29.762 -0.132 0.000 1.395 90 H HN 0.315 nan 8.280 nan 0.000 0.541 91 L N 0.414 121.679 121.223 0.071 0.000 2.017 91 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 91 L C 2.351 179.243 176.870 0.037 0.000 1.073 91 L CA 0.954 55.818 54.840 0.040 0.000 0.745 91 L CB -0.181 41.919 42.059 0.067 0.000 0.894 91 L HN 0.271 nan 8.230 nan 0.000 0.432 92 E N 0.122 120.348 120.200 0.045 0.000 2.150 92 E HA -0.199 4.151 4.350 -0.000 0.000 0.193 92 E C 2.199 178.821 176.600 0.037 0.000 0.985 92 E CA 1.005 57.427 56.400 0.037 0.000 0.814 92 E CB -0.108 29.611 29.700 0.032 0.000 0.752 92 E HN 0.558 nan 8.360 nan 0.000 0.466 93 Q N -0.219 119.604 119.800 0.038 0.000 2.123 93 Q HA -0.065 4.275 4.340 -0.000 0.000 0.199 93 Q C 2.058 178.078 176.000 0.034 0.000 0.966 93 Q CA 0.676 56.503 55.803 0.040 0.000 0.845 93 Q CB 0.070 28.837 28.738 0.050 0.000 0.907 93 Q HN 0.223 nan 8.270 nan 0.000 0.439 94 I N 0.411 120.973 120.570 -0.013 0.000 2.252 94 I HA -0.202 3.968 4.170 -0.000 0.000 0.245 94 I C 2.130 178.293 176.117 0.076 0.000 1.102 94 I CA 1.215 62.518 61.300 0.006 0.000 1.385 94 I CB -1.238 36.718 38.000 -0.073 0.000 1.064 94 I HN 0.074 nan 8.210 nan 0.000 0.414 95 S N 0.409 116.139 115.700 0.051 0.000 2.370 95 S HA -0.208 4.262 4.470 -0.000 0.000 0.226 95 S C 2.153 176.788 174.600 0.059 0.000 1.033 95 S CA 1.345 59.577 58.200 0.054 0.000 1.011 95 S CB -0.287 62.938 63.200 0.041 0.000 0.852 95 S HN 0.378 nan 8.310 nan 0.000 0.457 96 R N 0.467 121.002 120.500 0.058 0.000 2.075 96 R HA 0.052 4.392 4.340 -0.000 0.000 0.232 96 R C 2.096 178.439 176.300 0.072 0.000 1.126 96 R CA 1.285 57.419 56.100 0.056 0.000 0.963 96 R CB -0.198 30.133 30.300 0.050 0.000 0.858 96 R HN 0.391 nan 8.270 nan 0.000 0.435 97 I N -0.500 120.135 120.570 0.108 0.000 2.429 97 I HA 0.013 4.183 4.170 -0.000 0.000 0.247 97 I C 0.669 176.864 176.117 0.130 0.000 1.099 97 I CA 0.597 61.979 61.300 0.136 0.000 1.422 97 I CB 0.239 38.382 38.000 0.238 0.000 1.112 97 I HN 0.091 nan 8.210 nan 0.000 0.430 98 A N 0.704 123.629 122.820 0.175 0.000 3.159 98 A HA 0.458 4.778 4.320 -0.000 0.000 0.330 98 A C -1.981 175.671 177.584 0.113 0.000 1.032 98 A CA -1.105 51.018 52.037 0.144 0.000 0.841 98 A CB -0.155 18.981 19.000 0.225 0.000 1.093 98 A HN -0.018 nan 8.150 nan 0.000 0.478 99 P HA -0.186 nan 4.420 nan 0.000 0.216 99 P C 1.108 178.443 177.300 0.058 0.000 1.150 99 P CA 1.403 64.539 63.100 0.059 0.000 0.843 99 P CB 0.405 32.132 31.700 0.044 0.000 0.787 100 E N -1.168 119.065 120.200 0.056 0.000 2.347 100 E HA -0.017 4.333 4.350 -0.000 0.000 0.196 100 E C 1.872 178.512 176.600 0.066 0.000 1.008 100 E CA 0.906 57.337 56.400 0.051 0.000 0.852 100 E CB -0.526 29.198 29.700 0.040 0.000 0.783 100 E HN 0.155 nan 8.360 nan 0.000 0.505 101 A N -0.058 122.815 122.820 0.088 0.000 2.220 101 A HA 0.086 4.406 4.320 -0.000 0.000 0.211 101 A C 1.854 179.492 177.584 0.089 0.000 1.176 101 A CA 0.191 52.294 52.037 0.109 0.000 0.834 101 A CB 0.014 19.116 19.000 0.170 0.000 0.868 101 A HN -0.012 nan 8.150 nan 0.000 0.488 102 R N 0.803 121.347 120.500 0.074 0.000 2.127 102 R HA -0.109 4.231 4.340 -0.000 0.000 0.238 102 R C 1.841 178.168 176.300 0.044 0.000 1.134 102 R CA 1.786 57.917 56.100 0.051 0.000 0.975 102 R CB -1.186 29.143 30.300 0.047 0.000 0.865 102 R HN 0.364 nan 8.270 nan 0.000 0.447 103 G N 0.046 108.878 108.800 0.054 0.000 2.744 103 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.211 103 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.211 103 G C 0.646 175.589 174.900 0.072 0.000 1.143 103 G CA 0.664 45.798 45.100 0.057 0.000 0.788 103 G HN 0.550 nan 8.290 nan 0.000 0.534 104 K N -0.259 120.186 120.400 0.075 0.000 2.564 104 K HA 0.255 4.575 4.320 -0.000 0.000 0.205 104 K C -0.478 176.132 176.600 0.016 0.000 1.053 104 K CA -0.293 56.049 56.287 0.092 0.000 1.072 104 K CB 0.502 33.097 32.500 0.157 0.000 0.822 104 K HN -0.038 nan 8.250 nan 0.000 0.497 105 T N 1.894 116.444 114.554 -0.006 0.000 2.794 105 T HA 0.528 4.878 4.350 -0.000 0.000 0.280 105 T C -0.515 174.141 174.700 -0.072 0.000 0.987 105 T CA -0.413 61.656 62.100 -0.051 0.000 0.993 105 T CB 1.210 70.055 68.868 -0.037 0.000 0.939 105 T HN 0.157 nan 8.240 nan 0.000 0.449 106 M N 2.065 121.601 119.600 -0.107 0.000 2.667 106 M HA 0.496 4.976 4.480 -0.000 0.000 0.286 106 M C -0.965 175.315 176.300 -0.033 0.000 1.270 106 M CA -0.987 54.265 55.300 -0.080 0.000 0.826 106 M CB 1.938 34.486 32.600 -0.087 0.000 1.743 106 M HN 0.312 nan 8.290 nan 0.000 0.460 107 L N 0.966 122.194 121.223 0.009 0.000 2.426 107 L HA 0.115 4.454 4.340 -0.000 0.000 0.271 107 L C 0.819 177.815 176.870 0.211 0.000 1.169 107 L CA 0.104 54.964 54.840 0.034 0.000 0.836 107 L CB 0.323 42.327 42.059 -0.091 0.000 1.112 107 L HN 0.665 nan 8.230 nan 0.000 0.465 108 F N 1.924 121.913 119.950 0.066 0.000 2.171 108 F HA -0.091 4.436 4.527 -0.001 0.000 0.300 108 F C 1.895 177.880 175.800 0.308 0.000 1.090 108 F CA 1.635 59.737 58.000 0.170 0.000 1.293 108 F CB 0.134 39.150 39.000 0.027 0.000 1.013 108 F HN 0.540 nan 8.300 nan 0.000 0.486 109 G N -2.288 106.692 108.800 0.300 0.000 3.440 109 G HA2 -0.075 3.884 3.960 -0.000 0.000 0.263 109 G HA3 -0.075 3.884 3.960 -0.000 0.000 0.263 109 G C 0.846 175.714 174.900 -0.054 0.000 1.236 109 G CA 0.111 45.293 45.100 0.137 0.000 0.927 109 G HN 0.496 nan 8.290 nan 0.000 0.530 110 H N -0.379 118.548 119.070 -0.237 0.000 2.390 110 H HA -0.166 4.390 4.556 -0.000 0.000 0.298 110 H C 1.546 176.461 175.328 -0.687 0.000 1.106 110 H CA 1.821 57.523 56.048 -0.575 0.000 1.297 110 H CB 0.008 29.236 29.762 -0.889 0.000 1.375 110 H HN 0.583 nan 8.280 nan 0.000 0.509 111 W N 0.220 121.318 121.300 -0.337 0.000 3.290 111 W HA 0.232 4.892 4.660 -0.001 0.000 0.287 111 W C -0.119 176.259 176.519 -0.235 0.000 1.288 111 W CA -0.530 56.603 57.345 -0.355 0.000 1.725 111 W CB 0.396 29.592 29.460 -0.439 0.000 1.103 111 W HN -0.015 nan 8.180 nan 0.000 0.670 112 L N 0.875 122.078 121.223 -0.032 0.000 2.399 112 L HA 0.176 4.516 4.340 -0.000 0.000 0.266 112 L C 1.310 178.148 176.870 -0.052 0.000 1.114 112 L CA -0.761 54.069 54.840 -0.017 0.000 0.804 112 L CB 0.724 42.785 42.059 0.002 0.000 1.146 112 L HN -0.127 nan 8.230 nan 0.000 0.451 113 D N 0.108 120.492 120.400 -0.027 0.000 2.092 113 D HA -0.139 4.501 4.640 -0.000 0.000 0.193 113 D C 0.906 177.189 176.300 -0.029 0.000 0.994 113 D CA 1.426 55.408 54.000 -0.030 0.000 0.828 113 D CB 0.124 40.916 40.800 -0.014 0.000 0.963 113 D HN 0.414 nan 8.370 nan 0.000 0.450 114 S N -0.221 115.472 115.700 -0.012 0.000 2.452 114 S HA 0.164 4.634 4.470 -0.000 0.000 0.284 114 S C 0.876 175.470 174.600 -0.009 0.000 1.171 114 S CA -0.611 57.592 58.200 0.003 0.000 1.064 114 S CB 1.007 64.216 63.200 0.014 0.000 0.967 114 S HN -0.026 nan 8.310 nan 0.000 0.484 115 K N 2.732 123.123 120.400 -0.015 0.000 2.262 115 K HA 0.089 4.408 4.320 -0.000 0.000 0.200 115 K C 0.516 177.058 176.600 -0.097 0.000 1.049 115 K CA 0.268 56.505 56.287 -0.084 0.000 0.979 115 K CB 0.168 32.572 32.500 -0.159 0.000 0.773 115 K HN 0.655 nan 8.250 nan 0.000 0.474 116 E N 1.931 122.089 120.200 -0.070 0.000 2.289 116 E HA 0.067 4.416 4.350 -0.000 0.000 0.278 116 E C -0.650 175.931 176.600 -0.030 0.000 1.032 116 E CA -0.412 55.936 56.400 -0.087 0.000 0.854 116 E CB 0.590 30.280 29.700 -0.016 0.000 1.046 116 E HN -0.034 nan 8.360 nan 0.000 0.409 117 I N 7.262 127.813 120.570 -0.031 0.000 2.308 117 I HA 0.215 4.385 4.170 -0.000 0.000 0.293 117 I C -2.066 174.019 176.117 -0.053 0.000 1.078 117 I CA -2.437 58.843 61.300 -0.033 0.000 1.292 117 I CB 0.094 38.065 38.000 -0.048 0.000 1.423 117 I HN 0.416 nan 8.210 nan 0.000 0.493 118 P HA 0.038 nan 4.420 nan 0.000 0.271 118 P C -0.294 176.956 177.300 -0.083 0.000 1.233 118 P CA -0.242 62.822 63.100 -0.060 0.000 0.789 118 P CB 0.668 32.337 31.700 -0.052 0.000 0.951 119 D N 1.643 122.001 120.400 -0.070 0.000 2.325 119 D HA 0.108 4.747 4.640 -0.000 0.000 0.251 119 D C -1.598 174.637 176.300 -0.108 0.000 1.196 119 D CA -1.826 52.136 54.000 -0.064 0.000 0.866 119 D CB 0.478 41.270 40.800 -0.014 0.000 1.101 119 D HN 0.166 nan 8.370 nan 0.000 0.476 120 P HA 0.015 nan 4.420 nan 0.000 0.252 120 P C 0.068 177.225 177.300 -0.238 0.000 1.218 120 P CA -0.309 62.508 63.100 -0.472 0.000 0.807 120 P CB -0.061 30.966 31.700 -1.121 0.000 1.072 121 Y N 3.229 123.459 120.300 -0.116 0.000 2.805 121 Y HA -0.072 4.478 4.550 -0.001 0.000 0.331 121 Y C 1.389 177.361 175.900 0.120 0.000 1.241 121 Y CA 0.429 58.586 58.100 0.095 0.000 1.546 121 Y CB -0.168 38.329 38.460 0.061 0.000 1.248 121 Y HN -0.004 nan 8.280 nan 0.000 0.559 122 R N 1.089 121.509 120.500 -0.134 0.000 3.653 122 R HA -0.249 4.090 4.340 -0.000 0.000 0.485 122 R C -0.075 176.236 176.300 0.018 0.000 0.840 122 R CA 1.191 57.170 56.100 -0.201 0.000 1.409 122 R CB -1.759 28.341 30.300 -0.333 0.000 2.089 122 R HN 0.635 nan 8.270 nan 0.000 0.482 123 M N 0.638 120.332 119.600 0.156 0.000 2.219 123 M HA 0.235 4.715 4.480 -0.000 0.000 0.280 123 M C 1.222 177.666 176.300 0.240 0.000 1.189 123 M CA -0.120 55.266 55.300 0.144 0.000 1.010 123 M CB 0.866 33.506 32.600 0.067 0.000 1.422 123 M HN 0.153 nan 8.290 nan 0.000 0.504 124 S N -0.506 115.292 115.700 0.164 0.000 2.608 124 S HA 0.065 4.534 4.470 -0.000 0.000 0.261 124 S C 0.253 174.993 174.600 0.233 0.000 1.314 124 S CA -0.644 57.638 58.200 0.138 0.000 0.992 124 S CB 0.467 63.713 63.200 0.078 0.000 0.935 124 S HN 0.602 nan 8.310 nan 0.000 0.564 125 D N 0.914 121.390 120.400 0.127 0.000 2.182 125 D HA -0.147 4.493 4.640 -0.000 0.000 0.201 125 D C 2.009 178.409 176.300 0.166 0.000 0.986 125 D CA 1.665 55.734 54.000 0.116 0.000 0.847 125 D CB -0.294 40.517 40.800 0.017 0.000 0.942 125 D HN 0.893 nan 8.370 nan 0.000 0.467 126 E N 0.793 121.064 120.200 0.119 0.000 2.208 126 E HA -0.083 4.266 4.350 -0.000 0.000 0.193 126 E C 1.849 178.510 176.600 0.102 0.000 0.988 126 E CA 0.984 57.441 56.400 0.096 0.000 0.828 126 E CB -0.062 29.673 29.700 0.058 0.000 0.763 126 E HN 0.170 nan 8.360 nan 0.000 0.478 127 A N 0.662 123.549 122.820 0.112 0.000 1.969 127 A HA -0.022 4.297 4.320 -0.000 0.000 0.218 127 A C 1.844 179.433 177.584 0.008 0.000 1.169 127 A CA 0.769 52.830 52.037 0.040 0.000 0.635 127 A CB -0.772 18.225 19.000 -0.005 0.000 0.810 127 A HN 0.288 nan 8.150 nan 0.000 0.445 128 F N 0.571 120.544 119.950 0.039 0.000 2.186 128 F HA -0.135 4.392 4.527 -0.000 0.000 0.299 128 F C 2.114 177.961 175.800 0.079 0.000 1.090 128 F CA 1.462 59.495 58.000 0.055 0.000 1.307 128 F CB -0.103 38.920 39.000 0.039 0.000 1.019 128 F HN 0.201 nan 8.300 nan 0.000 0.489 129 D N -0.261 120.271 120.400 0.220 0.000 2.104 129 D HA -0.154 4.486 4.640 -0.000 0.000 0.194 129 D C 2.384 178.776 176.300 0.154 0.000 0.994 129 D CA 1.627 55.719 54.000 0.154 0.000 0.830 129 D CB -0.486 40.372 40.800 0.097 0.000 0.959 129 D HN 0.149 nan 8.370 nan 0.000 0.452 130 S N 0.143 115.903 115.700 0.101 0.000 2.348 130 S HA -0.113 4.356 4.470 -0.000 0.000 0.221 130 S C 2.397 177.034 174.600 0.061 0.000 1.033 130 S CA 0.783 59.023 58.200 0.067 0.000 1.010 130 S CB -0.356 62.862 63.200 0.031 0.000 0.891 130 S HN 0.074 nan 8.310 nan 0.000 0.442 131 V N 0.739 120.667 119.914 0.023 0.000 2.332 131 V HA -0.221 3.899 4.120 -0.000 0.000 0.248 131 V C 1.943 178.062 176.094 0.041 0.000 1.055 131 V CA 2.012 64.303 62.300 -0.015 0.000 1.038 131 V CB -0.829 30.919 31.823 -0.125 0.000 0.651 131 V HN 0.528 nan 8.190 nan 0.000 0.450 132 Y N 0.767 121.076 120.300 0.015 0.000 2.114 132 Y HA -0.350 4.199 4.550 -0.000 0.000 0.282 132 Y C 2.844 178.771 175.900 0.047 0.000 1.165 132 Y CA 2.507 60.632 58.100 0.040 0.000 1.148 132 Y CB -0.284 38.218 38.460 0.070 0.000 0.972 132 Y HN 0.280 nan 8.280 nan 0.000 0.504 133 Q N -0.021 119.895 119.800 0.193 0.000 2.084 133 Q HA -0.207 4.132 4.340 -0.000 0.000 0.202 133 Q C 2.196 178.213 176.000 0.028 0.000 0.978 133 Q CA 2.024 57.896 55.803 0.114 0.000 0.844 133 Q CB -0.284 28.532 28.738 0.130 0.000 0.898 133 Q HN 0.644 nan 8.270 nan 0.000 0.426 134 L N 0.277 121.516 121.223 0.027 0.000 2.017 134 L HA -0.221 4.119 4.340 -0.000 0.000 0.208 134 L C 2.493 179.394 176.870 0.051 0.000 1.073 134 L CA 0.942 55.802 54.840 0.034 0.000 0.745 134 L CB -0.402 41.672 42.059 0.026 0.000 0.894 134 L HN 0.315 nan 8.230 nan 0.000 0.432 135 L N -0.356 120.857 121.223 -0.016 0.000 2.042 135 L HA -0.254 4.086 4.340 -0.000 0.000 0.210 135 L C 2.645 179.553 176.870 0.064 0.000 1.076 135 L CA 1.501 56.348 54.840 0.011 0.000 0.749 135 L CB -0.413 41.519 42.059 -0.212 0.000 0.893 135 L HN 0.376 nan 8.230 nan 0.000 0.432 136 E N -0.152 119.967 120.200 -0.135 0.000 2.072 136 E HA -0.290 4.060 4.350 -0.000 0.000 0.191 136 E C 2.194 178.807 176.600 0.020 0.000 0.985 136 E CA 1.192 57.525 56.400 -0.113 0.000 0.801 136 E CB 0.008 29.586 29.700 -0.204 0.000 0.750 136 E HN 0.437 nan 8.360 nan 0.000 0.452 137 Q N 0.006 119.828 119.800 0.036 0.000 2.079 137 Q HA -0.165 4.175 4.340 -0.000 0.000 0.200 137 Q C 2.073 178.118 176.000 0.074 0.000 0.974 137 Q CA 1.501 57.333 55.803 0.049 0.000 0.840 137 Q CB -0.207 28.558 28.738 0.044 0.000 0.898 137 Q HN 0.344 nan 8.270 nan 0.000 0.430 138 A N 0.071 122.969 122.820 0.131 0.000 1.902 138 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 138 A C 2.252 179.909 177.584 0.121 0.000 1.181 138 A CA 1.789 53.920 52.037 0.156 0.000 0.623 138 A CB -0.665 18.515 19.000 0.299 0.000 0.818 138 A HN 0.436 nan 8.150 nan 0.000 0.443 139 S N -0.178 115.619 115.700 0.161 0.000 2.356 139 S HA -0.167 4.303 4.470 -0.000 0.000 0.223 139 S C 1.957 176.613 174.600 0.094 0.000 1.032 139 S CA 1.700 59.971 58.200 0.119 0.000 1.005 139 S CB -0.269 63.041 63.200 0.183 0.000 0.867 139 S HN 0.640 nan 8.310 nan 0.000 0.449 140 K N 0.906 121.344 120.400 0.063 0.000 2.063 140 K HA -0.075 4.244 4.320 -0.000 0.000 0.208 140 K C 2.401 178.995 176.600 -0.010 0.000 1.048 140 K CA 1.195 57.499 56.287 0.028 0.000 0.928 140 K CB -0.164 32.346 32.500 0.016 0.000 0.713 140 K HN 0.259 nan 8.250 nan 0.000 0.442 141 R N -0.482 119.999 120.500 -0.031 0.000 2.075 141 R HA -0.114 4.226 4.340 -0.000 0.000 0.232 141 R C 2.126 178.277 176.300 -0.248 0.000 1.126 141 R CA 1.485 57.485 56.100 -0.166 0.000 0.963 141 R CB -0.297 29.915 30.300 -0.147 0.000 0.858 141 R HN 0.329 nan 8.270 nan 0.000 0.435 142 W N 0.951 122.207 121.300 -0.073 0.000 2.363 142 W HA -0.156 4.504 4.660 -0.000 0.000 0.296 142 W C 2.539 178.994 176.519 -0.108 0.000 1.212 142 W CA 1.083 58.393 57.345 -0.058 0.000 1.260 142 W CB -0.106 29.286 29.460 -0.113 0.000 1.131 142 W HN 0.188 nan 8.180 nan 0.000 0.530 143 A N 0.124 123.033 122.820 0.148 0.000 1.933 143 A HA -0.224 4.095 4.320 -0.000 0.000 0.218 143 A C 1.670 179.264 177.584 0.016 0.000 1.175 143 A CA 1.820 53.904 52.037 0.078 0.000 0.628 143 A CB -0.740 18.292 19.000 0.053 0.000 0.814 143 A HN 0.381 nan 8.150 nan 0.000 0.444 144 E N -0.240 119.927 120.200 -0.056 0.000 2.085 144 E HA -0.184 4.166 4.350 -0.000 0.000 0.194 144 E C 1.920 178.436 176.600 -0.139 0.000 0.994 144 E CA 1.209 57.540 56.400 -0.115 0.000 0.801 144 E CB -0.050 29.540 29.700 -0.184 0.000 0.743 144 E HN 0.343 nan 8.360 nan 0.000 0.453 145 K N 0.389 120.673 120.400 -0.193 0.000 2.103 145 K HA -0.038 4.281 4.320 -0.000 0.000 0.204 145 K C 1.727 178.338 176.600 0.018 0.000 1.052 145 K CA 0.745 56.927 56.287 -0.174 0.000 0.945 145 K CB -0.039 32.278 32.500 -0.304 0.000 0.722 145 K HN 0.209 nan 8.250 nan 0.000 0.443 146 L N 0.766 122.047 121.223 0.097 0.000 2.715 146 L HA 0.173 4.512 4.340 -0.000 0.000 0.238 146 L C 1.015 177.932 176.870 0.078 0.000 1.212 146 L CA -0.557 54.360 54.840 0.127 0.000 1.017 146 L CB -0.060 42.090 42.059 0.153 0.000 1.269 146 L HN -0.010 nan 8.230 nan 0.000 0.452 147 G N 0.000 108.823 108.800 0.039 0.000 5.446 147 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 147 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 147 G CA 0.000 45.114 45.100 0.024 0.000 0.502 147 G HN 0.000 nan 8.290 nan 0.000 0.925