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 3kfq_1_B DATA FIRST_RESID 1 DATA SEQUENCE LPKSVDWRKK GYVTPVKNQK QcGSXWAFSA TGALEGQMFR KTGKLVSLSE DATA SEQUENCE QNLVDcSRPQ GNQGcNGGFM ARAFQYVKEN GGLDSEESYP YVAVDEIcKY DATA SEQUENCE RPENSVAQDT GFTVVAPGKE KALMKAVATV GPISVAMDAG HSSFQFYKSG DATA SEQUENCE IYFEPDcSSK NLDHGVLVVG YGFEGANSDN SKYWLVKNSW GPEWGSNGYV DATA SEQUENCE KIAKDKNNHc GIATAASYPN V 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.926 176.870 0.093 0.000 1.165 1 L CA 0.000 54.888 54.840 0.080 0.000 0.813 1 L CB 0.000 42.120 42.059 0.101 0.000 0.961 2 P HA 0.220 nan 4.420 nan 0.000 0.269 2 P C -0.156 177.254 177.300 0.184 0.000 1.215 2 P CA -0.421 62.727 63.100 0.081 0.000 0.780 2 P CB 0.774 32.463 31.700 -0.018 0.000 0.898 3 K N -0.404 120.088 120.400 0.154 0.000 2.296 3 K HA 0.128 4.448 4.320 0.000 0.000 0.200 3 K C 0.047 176.845 176.600 0.328 0.000 1.048 3 K CA 0.736 57.172 56.287 0.249 0.000 0.966 3 K CB 0.250 32.898 32.500 0.246 0.000 0.754 3 K HN 0.332 nan 8.250 nan 0.000 0.466 4 S N -0.427 115.319 115.700 0.076 0.000 2.548 4 S HA 0.530 5.000 4.470 0.000 0.000 0.276 4 S C -1.310 173.004 174.600 -0.477 0.000 1.129 4 S CA -0.943 57.130 58.200 -0.212 0.000 0.931 4 S CB 2.475 65.541 63.200 -0.223 0.000 1.068 4 S HN -0.191 nan 8.310 nan 0.000 0.480 5 V N 2.019 121.442 119.914 -0.817 0.000 2.925 5 V HA 0.722 4.842 4.120 0.000 0.000 0.311 5 V C -1.383 174.370 176.094 -0.567 0.000 1.104 5 V CA -0.627 61.192 62.300 -0.802 0.000 0.954 5 V CB 2.260 33.452 31.823 -1.052 0.000 1.022 5 V HN 0.926 nan 8.190 nan 0.000 0.427 6 D N 1.647 121.721 120.400 -0.543 0.000 2.362 6 D HA 0.191 4.832 4.640 0.000 0.000 0.232 6 D C -0.071 176.038 176.300 -0.319 0.000 1.329 6 D CA -0.435 53.375 54.000 -0.317 0.000 0.944 6 D CB 0.605 41.276 40.800 -0.215 0.000 1.471 6 D HN 0.475 nan 8.370 nan 0.000 0.533 7 W N 2.289 123.499 121.300 -0.150 0.000 2.538 7 W HA 0.018 4.678 4.660 0.000 0.000 0.254 7 W C 2.138 178.601 176.519 -0.093 0.000 1.249 7 W CA 0.045 57.274 57.345 -0.194 0.000 1.253 7 W CB 0.160 29.464 29.460 -0.260 0.000 1.130 7 W HN 0.257 nan 8.180 nan 0.000 0.618 8 R N 0.545 121.115 120.500 0.118 0.000 2.092 8 R HA -0.116 4.224 4.340 0.000 0.000 0.231 8 R C 1.827 178.146 176.300 0.031 0.000 1.119 8 R CA 1.274 57.416 56.100 0.070 0.000 0.970 8 R CB -0.411 29.888 30.300 -0.001 0.000 0.864 8 R HN 0.133 nan 8.270 nan 0.000 0.440 9 K N 0.446 120.838 120.400 -0.014 0.000 2.360 9 K HA -0.075 4.246 4.320 0.000 0.000 0.201 9 K C 1.245 177.863 176.600 0.030 0.000 1.046 9 K CA 0.936 57.209 56.287 -0.023 0.000 0.945 9 K CB 0.228 32.681 32.500 -0.079 0.000 0.750 9 K HN -0.010 nan 8.250 nan 0.000 0.464 10 K N -0.661 119.798 120.400 0.098 0.000 2.372 10 K HA 0.130 4.450 4.320 0.000 0.000 0.200 10 K C 0.705 177.484 176.600 0.297 0.000 1.022 10 K CA 0.621 57.057 56.287 0.250 0.000 1.125 10 K CB 1.230 33.945 32.500 0.357 0.000 0.855 10 K HN 0.293 nan 8.250 nan 0.000 0.524 11 G N 1.322 110.157 108.800 0.059 0.000 2.143 11 G HA2 -0.321 3.640 3.960 0.000 0.000 0.248 11 G HA3 -0.321 3.640 3.960 0.000 0.000 0.248 11 G C 0.534 174.932 174.900 -0.837 0.000 0.991 11 G CA 0.197 45.117 45.100 -0.300 0.000 0.689 11 G HN 0.443 nan 8.290 nan 0.000 0.522 12 Y N -0.556 119.420 120.300 -0.539 0.000 2.546 12 Y HA 0.350 4.900 4.550 0.000 0.000 0.287 12 Y C 1.252 177.027 175.900 -0.208 0.000 1.158 12 Y CA 0.555 58.406 58.100 -0.415 0.000 1.307 12 Y CB 0.754 39.177 38.460 -0.062 0.000 1.036 12 Y HN 0.219 nan 8.280 nan 0.000 0.532 13 V N 0.573 120.487 119.914 0.001 0.000 2.487 13 V HA 0.222 4.342 4.120 0.000 0.000 0.298 13 V C 0.161 176.273 176.094 0.031 0.000 1.028 13 V CA -1.203 61.132 62.300 0.058 0.000 0.860 13 V CB 1.371 33.285 31.823 0.152 0.000 0.991 13 V HN 0.139 nan 8.190 nan 0.000 0.427 14 T N 3.394 117.970 114.554 0.038 0.000 2.828 14 T HA 0.465 4.815 4.350 0.000 0.000 0.290 14 T C -2.374 172.369 174.700 0.072 0.000 1.019 14 T CA -1.455 60.668 62.100 0.039 0.000 1.031 14 T CB 0.799 69.687 68.868 0.034 0.000 1.001 14 T HN 0.456 nan 8.240 nan 0.000 0.531 15 P HA 0.157 nan 4.420 nan 0.000 0.269 15 P C 0.076 177.418 177.300 0.071 0.000 1.217 15 P CA -0.609 62.542 63.100 0.086 0.000 0.783 15 P CB 0.171 31.912 31.700 0.068 0.000 0.898 16 V N 1.783 121.738 119.914 0.067 0.000 2.673 16 V HA 0.066 4.187 4.120 0.000 0.000 0.303 16 V C 0.094 176.188 176.094 -0.000 0.000 1.046 16 V CA 0.503 62.798 62.300 -0.009 0.000 1.126 16 V CB -0.269 31.502 31.823 -0.087 0.000 0.934 16 V HN 0.392 nan 8.190 nan 0.000 0.487 17 K N 4.605 124.987 120.400 -0.029 0.000 2.393 17 K HA 0.472 4.792 4.320 0.000 0.000 0.241 17 K C -0.577 175.908 176.600 -0.192 0.000 1.055 17 K CA -0.739 55.527 56.287 -0.034 0.000 0.951 17 K CB 1.109 33.685 32.500 0.127 0.000 1.285 17 K HN 0.856 nan 8.250 nan 0.000 0.500 18 N N 0.883 119.423 118.700 -0.267 0.000 2.558 18 N HA -0.016 4.725 4.740 0.000 0.000 0.285 18 N C 0.269 175.510 175.510 -0.450 0.000 1.112 18 N CA -0.159 52.717 53.050 -0.289 0.000 0.857 18 N CB 0.981 39.421 38.487 -0.079 0.000 1.376 18 N HN 0.598 nan 8.380 nan 0.000 0.526 19 Q N 2.786 122.117 119.800 -0.782 0.000 2.364 19 Q HA -0.070 4.271 4.340 0.000 0.000 0.207 19 Q C 0.165 176.161 176.000 -0.008 0.000 0.970 19 Q CA 0.579 56.019 55.803 -0.605 0.000 0.888 19 Q CB 0.137 28.515 28.738 -0.601 0.000 0.951 19 Q HN 0.439 nan 8.270 nan 0.000 0.469 20 K N 0.179 120.528 120.400 -0.084 0.000 1.882 20 K HA -0.293 4.027 4.320 0.000 0.000 0.199 20 K C 0.790 177.322 176.600 -0.113 0.000 1.562 20 K CA 2.061 58.310 56.287 -0.063 0.000 0.515 20 K CB -1.386 31.132 32.500 0.029 0.000 0.682 20 K HN 0.532 nan 8.250 nan 0.000 0.843 21 Q N -0.009 119.744 119.800 -0.079 0.000 2.280 21 Q HA 0.189 4.529 4.340 0.000 0.000 0.202 21 Q C 0.468 176.427 176.000 -0.068 0.000 0.903 21 Q CA -0.115 55.625 55.803 -0.105 0.000 0.948 21 Q CB 0.320 29.003 28.738 -0.092 0.000 1.058 21 Q HN 0.394 nan 8.270 nan 0.000 0.493 22 c N -0.431 118.159 118.600 -0.016 0.000 2.358 22 c HA 0.656 5.226 4.570 0.000 0.000 0.342 22 c C 1.411 175.525 174.090 0.041 0.000 1.234 22 c CA -0.571 55.777 56.329 0.031 0.000 1.969 22 c CB 0.634 43.202 42.510 0.097 0.000 2.346 22 c HN 0.576 nan 8.230 nan 0.000 0.525 23 G N 4.588 113.424 108.800 0.060 0.000 3.284 23 G HA2 0.380 4.340 3.960 0.000 0.000 0.251 23 G HA3 0.380 4.340 3.960 0.000 0.000 0.251 23 G C 0.410 175.417 174.900 0.179 0.000 0.913 23 G CA 0.461 45.616 45.100 0.092 0.000 1.947 23 G HN 1.093 nan 8.290 nan 0.000 0.635 27 A N 1.307 123.540 122.820 -0.979 0.000 1.929 27 A HA 0.084 4.404 4.320 0.000 0.000 0.216 27 A C 1.745 178.954 177.584 -0.625 0.000 1.176 27 A CA 1.753 53.222 52.037 -0.947 0.000 0.628 27 A CB -1.160 16.993 19.000 -1.412 0.000 0.816 27 A HN 0.167 nan 8.150 nan 0.000 0.444 28 F N 0.029 119.722 119.950 -0.429 0.000 2.146 28 F HA -0.120 4.407 4.527 0.000 0.000 0.298 28 F C 2.949 178.640 175.800 -0.182 0.000 1.096 28 F CA 1.508 59.334 58.000 -0.289 0.000 1.275 28 F CB -0.480 38.355 39.000 -0.276 0.000 1.008 28 F HN 0.250 nan 8.300 nan 0.000 0.480 29 S N -0.076 115.624 115.700 0.001 0.000 2.353 29 S HA -0.224 4.246 4.470 0.000 0.000 0.222 29 S C 2.342 176.960 174.600 0.031 0.000 1.035 29 S CA 1.324 59.523 58.200 -0.002 0.000 1.025 29 S CB -0.633 62.558 63.200 -0.015 0.000 0.902 29 S HN 0.309 nan 8.310 nan 0.000 0.440 30 A N 0.889 123.685 122.820 -0.040 0.000 1.858 30 A HA -0.108 4.213 4.320 0.000 0.000 0.216 30 A C 2.506 180.169 177.584 0.132 0.000 1.190 30 A CA 2.624 54.662 52.037 0.003 0.000 0.617 30 A CB -1.805 17.018 19.000 -0.295 0.000 0.827 30 A HN 0.792 nan 8.150 nan 0.000 0.443 31 T N -2.396 112.130 114.554 -0.045 0.000 2.788 31 T HA -0.019 4.331 4.350 0.000 0.000 0.268 31 T C 1.915 176.629 174.700 0.023 0.000 1.044 31 T CA 1.715 63.792 62.100 -0.038 0.000 1.139 31 T CB -1.085 67.669 68.868 -0.190 0.000 0.867 31 T HN 0.480 nan 8.240 nan 0.000 0.454 32 G N 1.448 110.263 108.800 0.025 0.000 2.446 32 G HA2 -0.004 3.956 3.960 0.000 0.000 0.217 32 G HA3 -0.004 3.956 3.960 0.000 0.000 0.217 32 G C 1.929 176.880 174.900 0.085 0.000 1.168 32 G CA 0.995 46.127 45.100 0.053 0.000 0.771 32 G HN 0.776 nan 8.290 nan 0.000 0.551 33 A N 0.095 122.999 122.820 0.139 0.000 1.898 33 A HA 0.148 4.469 4.320 0.000 0.000 0.216 33 A C 2.333 179.971 177.584 0.089 0.000 1.181 33 A CA 1.547 53.666 52.037 0.136 0.000 0.620 33 A CB -0.393 18.751 19.000 0.240 0.000 0.819 33 A HN 0.387 nan 8.150 nan 0.000 0.442 34 L N 0.103 121.409 121.223 0.138 0.000 2.093 34 L HA -0.084 4.256 4.340 0.000 0.000 0.208 34 L C 2.105 179.010 176.870 0.059 0.000 1.085 34 L CA 2.107 57.003 54.840 0.094 0.000 0.755 34 L CB -0.676 41.483 42.059 0.167 0.000 0.904 34 L HN 0.510 nan 8.230 nan 0.000 0.435 35 E N -0.834 119.401 120.200 0.059 0.000 2.058 35 E HA -0.196 4.155 4.350 0.000 0.000 0.194 35 E C 2.063 178.688 176.600 0.042 0.000 0.997 35 E CA 1.200 57.627 56.400 0.046 0.000 0.801 35 E CB -0.520 29.202 29.700 0.036 0.000 0.746 35 E HN 0.643 nan 8.360 nan 0.000 0.450 36 G N 0.432 109.260 108.800 0.046 0.000 2.402 36 G HA2 -0.241 3.720 3.960 0.000 0.000 0.216 36 G HA3 -0.241 3.720 3.960 0.000 0.000 0.216 36 G C 1.481 176.378 174.900 -0.004 0.000 1.162 36 G CA 0.310 45.450 45.100 0.067 0.000 0.777 36 G HN 0.080 nan 8.290 nan 0.000 0.539 37 Q N -0.250 119.546 119.800 -0.008 0.000 2.172 37 Q HA 0.084 4.424 4.340 0.000 0.000 0.200 37 Q C 2.655 178.628 176.000 -0.045 0.000 0.964 37 Q CA 0.583 56.366 55.803 -0.034 0.000 0.855 37 Q CB -0.331 28.392 28.738 -0.025 0.000 0.918 37 Q HN 0.355 nan 8.270 nan 0.000 0.444 38 M N -0.523 119.067 119.600 -0.017 0.000 2.132 38 M HA -0.090 4.391 4.480 0.000 0.000 0.263 38 M C 2.052 178.322 176.300 -0.051 0.000 1.065 38 M CA 1.009 56.298 55.300 -0.018 0.000 1.122 38 M CB -1.117 31.494 32.600 0.018 0.000 1.365 38 M HN 0.143 nan 8.290 nan 0.000 0.411 39 F N 1.161 120.984 119.950 -0.212 0.000 2.171 39 F HA -0.235 4.292 4.527 0.000 0.000 0.300 39 F C 2.641 178.209 175.800 -0.387 0.000 1.090 39 F CA 1.829 59.648 58.000 -0.301 0.000 1.293 39 F CB -0.277 38.482 39.000 -0.401 0.000 1.013 39 F HN 0.112 nan 8.300 nan 0.000 0.486 40 R N 0.832 121.087 120.500 -0.409 0.000 2.081 40 R HA -0.194 4.146 4.340 0.000 0.000 0.235 40 R C 2.414 178.562 176.300 -0.253 0.000 1.131 40 R CA 1.907 57.801 56.100 -0.343 0.000 0.960 40 R CB -0.494 29.740 30.300 -0.110 0.000 0.856 40 R HN 0.281 nan 8.270 nan 0.000 0.436 41 K N -0.409 119.881 120.400 -0.184 0.000 2.167 41 K HA -0.068 4.253 4.320 0.000 0.000 0.203 41 K C 1.248 177.758 176.600 -0.149 0.000 1.052 41 K CA 1.722 57.933 56.287 -0.127 0.000 0.956 41 K CB 0.226 32.680 32.500 -0.076 0.000 0.735 41 K HN 0.459 nan 8.250 nan 0.000 0.451 42 T N -5.078 109.355 114.554 -0.201 0.000 2.975 42 T HA 0.218 4.568 4.350 0.000 0.000 0.261 42 T C 1.184 175.728 174.700 -0.259 0.000 0.984 42 T CA 0.602 62.597 62.100 -0.174 0.000 0.911 42 T CB 0.767 69.574 68.868 -0.102 0.000 1.127 42 T HN 0.270 nan 8.240 nan 0.000 0.514 43 G N 1.780 110.277 108.800 -0.505 0.000 2.162 43 G HA2 -0.210 3.750 3.960 0.000 0.000 0.260 43 G HA3 -0.210 3.750 3.960 0.000 0.000 0.260 43 G C -0.182 174.489 174.900 -0.382 0.000 0.976 43 G CA 0.235 44.916 45.100 -0.697 0.000 0.655 43 G HN 0.632 nan 8.290 nan 0.000 0.533 44 K N -0.213 120.101 120.400 -0.143 0.000 2.274 44 K HA 0.645 4.965 4.320 0.000 0.000 0.262 44 K C -0.416 176.343 176.600 0.264 0.000 0.961 44 K CA -1.329 55.017 56.287 0.098 0.000 0.833 44 K CB 1.740 34.262 32.500 0.038 0.000 1.102 44 K HN 0.201 nan 8.250 nan 0.000 0.436 45 L N 4.021 125.447 121.223 0.338 0.000 2.261 45 L HA 0.314 4.654 4.340 0.000 0.000 0.289 45 L C -1.061 175.866 176.870 0.095 0.000 1.059 45 L CA -0.357 54.597 54.840 0.190 0.000 0.816 45 L CB 0.771 42.843 42.059 0.022 0.000 1.191 45 L HN 0.299 nan 8.230 nan 0.000 0.431 46 V N 4.091 124.050 119.914 0.075 0.000 2.444 46 V HA 0.342 4.463 4.120 0.000 0.000 0.294 46 V C 0.325 176.443 176.094 0.039 0.000 1.022 46 V CA -0.711 61.621 62.300 0.054 0.000 0.850 46 V CB 1.543 33.397 31.823 0.052 0.000 0.992 46 V HN 0.782 nan 8.190 nan 0.000 0.426 47 S N 5.657 121.377 115.700 0.032 0.000 2.546 47 S HA 0.326 4.796 4.470 0.000 0.000 0.290 47 S C -0.216 174.390 174.600 0.010 0.000 1.262 47 S CA -0.055 58.157 58.200 0.019 0.000 1.083 47 S CB -0.321 62.894 63.200 0.024 0.000 0.859 47 S HN 0.490 nan 8.310 nan 0.000 0.495 48 L N 3.647 124.860 121.223 -0.018 0.000 2.365 48 L HA 0.489 4.829 4.340 0.000 0.000 0.267 48 L C 0.600 177.411 176.870 -0.099 0.000 1.033 48 L CA -0.770 54.052 54.840 -0.029 0.000 0.802 48 L CB 1.461 43.507 42.059 -0.021 0.000 1.267 48 L HN 0.547 nan 8.230 nan 0.000 0.457 49 S N -0.172 115.466 115.700 -0.102 0.000 2.415 49 S HA 0.145 4.615 4.470 0.000 0.000 0.313 49 S C 0.612 175.012 174.600 -0.333 0.000 1.067 49 S CA -0.585 57.508 58.200 -0.179 0.000 1.099 49 S CB 0.459 63.574 63.200 -0.141 0.000 0.991 49 S HN 0.593 nan 8.310 nan 0.000 0.491 50 E N 2.974 122.879 120.200 -0.493 0.000 2.110 50 E HA -0.153 4.197 4.350 0.000 0.000 0.193 50 E C 1.865 178.201 176.600 -0.440 0.000 0.988 50 E CA 1.052 57.035 56.400 -0.696 0.000 0.804 50 E CB -0.099 28.750 29.700 -1.417 0.000 0.745 50 E HN 0.710 nan 8.360 nan 0.000 0.458 51 Q N 0.677 120.330 119.800 -0.246 0.000 2.124 51 Q HA -0.181 4.159 4.340 0.000 0.000 0.202 51 Q C 1.830 177.486 176.000 -0.574 0.000 0.977 51 Q CA 1.566 57.246 55.803 -0.206 0.000 0.850 51 Q CB -0.311 28.401 28.738 -0.044 0.000 0.901 51 Q HN 0.179 nan 8.270 nan 0.000 0.429 52 N N -0.285 117.856 118.700 -0.932 0.000 2.120 52 N HA -0.141 4.599 4.740 0.000 0.000 0.188 52 N C 1.552 176.820 175.510 -0.404 0.000 1.024 52 N CA 1.476 54.009 53.050 -0.861 0.000 0.852 52 N CB -0.244 37.926 38.487 -0.528 0.000 1.003 52 N HN 0.385 nan 8.380 nan 0.000 0.424 53 L N -0.292 120.719 121.223 -0.354 0.000 2.056 53 L HA -0.104 4.236 4.340 0.000 0.000 0.207 53 L C 2.411 179.198 176.870 -0.139 0.000 1.078 53 L CA 0.651 55.313 54.840 -0.297 0.000 0.749 53 L CB -0.469 41.438 42.059 -0.255 0.000 0.901 53 L HN -0.005 nan 8.230 nan 0.000 0.433 54 V N -0.031 119.784 119.914 -0.164 0.000 2.295 54 V HA -0.300 3.820 4.120 0.000 0.000 0.246 54 V C 2.067 178.183 176.094 0.038 0.000 1.049 54 V CA 2.039 64.353 62.300 0.023 0.000 1.024 54 V CB -0.459 31.350 31.823 -0.023 0.000 0.648 54 V HN 0.444 nan 8.190 nan 0.000 0.447 55 D N -1.075 119.307 120.400 -0.031 0.000 2.183 55 D HA -0.085 4.556 4.640 0.000 0.000 0.203 55 D C 1.815 178.112 176.300 -0.005 0.000 0.969 55 D CA 1.454 55.471 54.000 0.028 0.000 0.842 55 D CB -0.099 40.780 40.800 0.132 0.000 0.957 55 D HN 0.499 nan 8.370 nan 0.000 0.484 56 c N -0.068 118.455 118.600 -0.128 0.000 3.230 56 c HA 0.143 4.713 4.570 0.000 0.000 0.300 56 c C 1.889 175.771 174.090 -0.347 0.000 1.292 56 c CA -0.104 56.117 56.329 -0.180 0.000 1.707 56 c CB -0.390 42.021 42.510 -0.165 0.000 2.181 56 c HN 0.245 nan 8.230 nan 0.000 0.655 57 S N 0.471 115.923 115.700 -0.413 0.000 2.622 57 S HA 0.147 4.618 4.470 0.000 0.000 0.236 57 S C 1.235 175.761 174.600 -0.123 0.000 0.956 57 S CA -0.207 57.795 58.200 -0.330 0.000 0.971 57 S CB -0.561 62.435 63.200 -0.341 0.000 0.782 57 S HN 0.575 nan 8.310 nan 0.000 0.468 58 R N 1.556 122.010 120.500 -0.077 0.000 2.115 58 R HA 0.036 4.377 4.340 0.000 0.000 0.230 58 R C -0.936 175.347 176.300 -0.028 0.000 1.111 58 R CA 1.143 57.210 56.100 -0.055 0.000 0.976 58 R CB -1.464 28.819 30.300 -0.029 0.000 0.870 58 R HN 0.409 nan 8.270 nan 0.000 0.445 59 P HA -0.099 nan 4.420 nan 0.000 0.222 59 P C 0.489 177.800 177.300 0.018 0.000 1.147 59 P CA 1.071 64.184 63.100 0.023 0.000 0.790 59 P CB 0.175 31.907 31.700 0.054 0.000 0.780 60 Q N -1.537 118.276 119.800 0.023 0.000 2.444 60 Q HA 0.300 4.641 4.340 0.000 0.000 0.206 60 Q C 1.365 177.338 176.000 -0.045 0.000 0.948 60 Q CA 0.836 56.646 55.803 0.011 0.000 0.946 60 Q CB -0.608 28.164 28.738 0.057 0.000 1.027 60 Q HN 0.214 nan 8.270 nan 0.000 0.513 61 G N -0.521 108.240 108.800 -0.065 0.000 2.163 61 G HA2 -0.212 3.748 3.960 0.000 0.000 0.213 61 G HA3 -0.212 3.748 3.960 0.000 0.000 0.213 61 G C -0.044 174.777 174.900 -0.132 0.000 0.991 61 G CA -0.344 44.708 45.100 -0.081 0.000 0.653 61 G HN 0.248 nan 8.290 nan 0.000 0.518 62 N N 0.269 118.835 118.700 -0.223 0.000 2.424 62 N HA 0.442 5.182 4.740 0.000 0.000 0.257 62 N C 0.912 176.260 175.510 -0.270 0.000 1.250 62 N CA 0.257 53.050 53.050 -0.427 0.000 0.946 62 N CB 0.471 38.504 38.487 -0.757 0.000 1.175 62 N HN 0.503 nan 8.380 nan 0.000 0.477 63 Q N -0.050 119.574 119.800 -0.294 0.000 2.089 63 Q HA 0.276 4.616 4.340 0.000 0.000 0.248 63 Q C 0.824 176.841 176.000 0.028 0.000 0.828 63 Q CA -0.341 55.399 55.803 -0.106 0.000 1.102 63 Q CB 0.652 29.331 28.738 -0.098 0.000 1.221 63 Q HN 0.895 nan 8.270 nan 0.000 0.455 64 G N 0.966 109.869 108.800 0.171 0.000 2.622 64 G HA2 -0.409 3.551 3.960 0.000 0.000 0.307 64 G HA3 -0.409 3.551 3.960 0.000 0.000 0.307 64 G C 0.874 176.003 174.900 0.383 0.000 1.226 64 G CA 0.312 45.619 45.100 0.346 0.000 0.997 64 G HN 0.445 nan 8.290 nan 0.000 0.551 65 c N 1.385 120.104 118.600 0.198 0.000 2.491 65 c HA 0.135 4.705 4.570 0.000 0.000 0.277 65 c C 2.195 176.362 174.090 0.128 0.000 1.455 65 c CA 1.167 57.588 56.329 0.154 0.000 1.758 65 c CB -1.997 40.554 42.510 0.070 0.000 1.745 65 c HN 0.575 nan 8.230 nan 0.000 0.558 66 N N 0.169 118.935 118.700 0.109 0.000 2.268 66 N HA 0.358 5.098 4.740 0.000 0.000 0.204 66 N C 0.608 176.131 175.510 0.021 0.000 1.124 66 N CA 0.421 53.499 53.050 0.046 0.000 0.838 66 N CB 0.319 38.811 38.487 0.007 0.000 0.994 66 N HN 0.564 nan 8.380 nan 0.000 0.489 67 G N -0.866 107.995 108.800 0.103 0.000 2.423 67 G HA2 0.331 4.292 3.960 0.000 0.000 0.684 67 G HA3 0.331 4.292 3.960 0.000 0.000 0.684 67 G C -0.572 173.984 174.900 -0.574 0.000 1.309 67 G CA -0.755 44.315 45.100 -0.051 0.000 0.950 67 G HN 0.437 nan 8.290 nan 0.000 0.587 68 G N -1.796 106.343 108.800 -1.102 0.000 2.321 68 G HA2 0.689 4.649 3.960 0.000 0.000 0.296 68 G HA3 0.689 4.649 3.960 0.000 0.000 0.296 68 G C -1.786 172.370 174.900 -1.241 0.000 1.287 68 G CA -0.262 43.887 45.100 -1.586 0.000 0.846 68 G HN 1.294 nan 8.290 nan 0.000 0.508 69 F N -0.298 119.232 119.950 -0.701 0.000 2.565 69 F HA 0.552 5.079 4.527 0.000 0.000 0.313 69 F C 1.270 176.909 175.800 -0.267 0.000 1.091 69 F CA -0.859 56.948 58.000 -0.322 0.000 0.915 69 F CB 2.416 41.236 39.000 -0.300 0.000 1.208 69 F HN 0.356 nan 8.300 nan 0.000 0.453 70 M N 1.588 121.156 119.600 -0.053 0.000 2.117 70 M HA -0.100 4.381 4.480 0.000 0.000 0.262 70 M C 2.279 178.074 176.300 -0.843 0.000 1.065 70 M CA 1.962 57.024 55.300 -0.397 0.000 1.114 70 M CB -0.787 31.640 32.600 -0.288 0.000 1.361 70 M HN 0.787 nan 8.290 nan 0.000 0.408 71 A N 0.456 122.941 122.820 -0.559 0.000 1.884 71 A HA -0.260 4.061 4.320 0.000 0.000 0.219 71 A C 2.313 179.504 177.584 -0.656 0.000 1.197 71 A CA 2.278 53.773 52.037 -0.903 0.000 0.637 71 A CB -0.775 17.744 19.000 -0.802 0.000 0.827 71 A HN 0.505 nan 8.150 nan 0.000 0.450 72 R N -0.778 119.514 120.500 -0.346 0.000 2.120 72 R HA -0.052 4.289 4.340 0.000 0.000 0.234 72 R C 2.420 178.653 176.300 -0.112 0.000 1.123 72 R CA 1.073 57.065 56.100 -0.179 0.000 0.975 72 R CB -0.431 29.776 30.300 -0.156 0.000 0.866 72 R HN 0.557 nan 8.270 nan 0.000 0.446 73 A N 0.704 123.404 122.820 -0.199 0.000 1.898 73 A HA -0.100 4.220 4.320 0.000 0.000 0.216 73 A C 1.921 179.508 177.584 0.006 0.000 1.181 73 A CA 0.994 52.992 52.037 -0.065 0.000 0.620 73 A CB -0.627 18.304 19.000 -0.114 0.000 0.819 73 A HN 0.258 nan 8.150 nan 0.000 0.442 74 F N -0.559 119.412 119.950 0.034 0.000 2.171 74 F HA -0.204 4.324 4.527 0.000 0.000 0.300 74 F C 2.646 178.535 175.800 0.147 0.000 1.090 74 F CA 1.135 59.183 58.000 0.081 0.000 1.293 74 F CB -0.226 38.816 39.000 0.070 0.000 1.013 74 F HN 0.230 nan 8.300 nan 0.000 0.486 75 Q N 0.301 120.280 119.800 0.299 0.000 2.084 75 Q HA -0.239 4.101 4.340 0.000 0.000 0.202 75 Q C 1.980 178.075 176.000 0.157 0.000 0.978 75 Q CA 1.752 57.708 55.803 0.256 0.000 0.844 75 Q CB -0.806 28.060 28.738 0.214 0.000 0.898 75 Q HN 0.582 nan 8.270 nan 0.000 0.426 76 Y N -0.438 119.890 120.300 0.047 0.000 2.114 76 Y HA -0.193 4.357 4.550 0.000 0.000 0.284 76 Y C 1.904 177.802 175.900 -0.003 0.000 1.143 76 Y CA 1.825 59.928 58.100 0.006 0.000 1.135 76 Y CB -0.473 37.981 38.460 -0.010 0.000 0.980 76 Y HN -0.033 nan 8.280 nan 0.000 0.499 77 V N 1.625 121.496 119.914 -0.072 0.000 2.324 77 V HA -0.358 3.762 4.120 0.000 0.000 0.250 77 V C 2.525 178.525 176.094 -0.158 0.000 1.060 77 V CA 2.426 64.636 62.300 -0.151 0.000 1.042 77 V CB -0.849 31.037 31.823 0.106 0.000 0.650 77 V HN 0.425 nan 8.190 nan 0.000 0.450 78 K N 0.290 120.669 120.400 -0.037 0.000 1.985 78 K HA -0.227 4.094 4.320 0.000 0.000 0.210 78 K C 2.163 178.707 176.600 -0.094 0.000 1.047 78 K CA 2.076 58.346 56.287 -0.029 0.000 0.932 78 K CB -0.227 32.299 32.500 0.044 0.000 0.716 78 K HN 0.572 nan 8.250 nan 0.000 0.439 79 E N 0.136 120.271 120.200 -0.108 0.000 2.153 79 E HA -0.201 4.150 4.350 0.000 0.000 0.194 79 E C 1.732 178.213 176.600 -0.200 0.000 0.988 79 E CA 1.239 57.569 56.400 -0.116 0.000 0.811 79 E CB -0.133 29.525 29.700 -0.070 0.000 0.746 79 E HN 0.354 nan 8.360 nan 0.000 0.466 80 N N -0.471 117.990 118.700 -0.398 0.000 2.416 80 N HA -0.054 4.686 4.740 0.000 0.000 0.177 80 N C 1.092 176.406 175.510 -0.326 0.000 1.036 80 N CA 1.147 53.881 53.050 -0.527 0.000 0.901 80 N CB 0.508 38.285 38.487 -1.185 0.000 0.976 80 N HN 0.178 nan 8.380 nan 0.000 0.444 81 G N -1.936 106.729 108.800 -0.225 0.000 2.159 81 G HA2 -0.057 3.904 3.960 0.000 0.000 0.256 81 G HA3 -0.057 3.904 3.960 0.000 0.000 0.256 81 G C 0.380 175.254 174.900 -0.043 0.000 0.977 81 G CA 0.346 45.391 45.100 -0.092 0.000 0.652 81 G HN 0.910 nan 8.290 nan 0.000 0.531 82 G N -1.773 106.955 108.800 -0.121 0.000 2.313 82 G HA2 0.597 4.557 3.960 0.000 0.000 0.296 82 G HA3 0.597 4.557 3.960 0.000 0.000 0.296 82 G C -2.063 172.853 174.900 0.026 0.000 1.356 82 G CA 0.050 45.165 45.100 0.026 0.000 0.833 82 G HN 1.461 nan 8.290 nan 0.000 0.552 83 L N 0.383 121.726 121.223 0.201 0.000 2.455 83 L HA 0.661 5.001 4.340 0.000 0.000 0.264 83 L C -1.056 175.992 176.870 0.298 0.000 0.968 83 L CA -0.738 54.258 54.840 0.259 0.000 0.827 83 L CB 2.091 44.246 42.059 0.160 0.000 1.317 83 L HN 0.580 nan 8.230 nan 0.000 0.407 84 D N 1.406 122.021 120.400 0.358 0.000 2.357 84 D HA 0.333 4.973 4.640 0.000 0.000 0.242 84 D C -0.023 176.366 176.300 0.149 0.000 1.153 84 D CA 0.144 54.291 54.000 0.244 0.000 0.918 84 D CB 1.235 42.233 40.800 0.330 0.000 1.181 84 D HN 0.635 nan 8.370 nan 0.000 0.435 85 S N 0.138 115.909 115.700 0.118 0.000 2.603 85 S HA 0.061 4.531 4.470 0.000 0.000 0.268 85 S C 1.140 175.791 174.600 0.085 0.000 1.317 85 S CA -0.561 57.687 58.200 0.081 0.000 1.012 85 S CB 1.728 64.969 63.200 0.068 0.000 0.926 85 S HN 0.411 nan 8.310 nan 0.000 0.539 86 E N 0.957 121.188 120.200 0.051 0.000 2.070 86 E HA -0.247 4.104 4.350 0.000 0.000 0.197 86 E C 1.832 178.486 176.600 0.091 0.000 1.004 86 E CA 1.927 58.362 56.400 0.057 0.000 0.805 86 E CB -0.436 29.284 29.700 0.034 0.000 0.744 86 E HN 0.774 nan 8.360 nan 0.000 0.451 87 E N 0.164 120.408 120.200 0.074 0.000 2.097 87 E HA -0.199 4.152 4.350 0.000 0.000 0.196 87 E C 1.991 178.637 176.600 0.076 0.000 1.000 87 E CA 1.869 58.310 56.400 0.068 0.000 0.804 87 E CB -0.354 29.377 29.700 0.051 0.000 0.740 87 E HN 0.375 nan 8.360 nan 0.000 0.454 88 S N -1.365 114.389 115.700 0.091 0.000 2.470 88 S HA -0.087 4.383 4.470 0.000 0.000 0.225 88 S C 0.722 175.401 174.600 0.131 0.000 1.006 88 S CA 0.117 58.366 58.200 0.082 0.000 0.934 88 S CB -0.009 63.232 63.200 0.068 0.000 0.778 88 S HN 0.273 nan 8.310 nan 0.000 0.517 89 Y N 2.977 123.296 120.300 0.031 0.000 2.563 89 Y HA 0.505 5.055 4.550 0.000 0.000 0.351 89 Y C -3.073 172.858 175.900 0.052 0.000 1.087 89 Y CA -3.455 54.669 58.100 0.040 0.000 1.272 89 Y CB 1.171 39.665 38.460 0.056 0.000 1.095 89 Y HN 0.105 nan 8.280 nan 0.000 0.620 90 P HA 0.114 nan 4.420 nan 0.000 0.276 90 P C -1.006 176.440 177.300 0.243 0.000 1.244 90 P CA -0.150 63.080 63.100 0.215 0.000 0.801 90 P CB 1.424 33.210 31.700 0.142 0.000 1.006 91 Y N 2.103 122.443 120.300 0.066 0.000 2.316 91 Y HA 0.271 4.821 4.550 0.000 0.000 0.331 91 Y C 0.948 176.884 175.900 0.060 0.000 1.083 91 Y CA 0.020 58.147 58.100 0.046 0.000 1.206 91 Y CB 0.663 39.162 38.460 0.065 0.000 1.195 91 Y HN 0.164 nan 8.280 nan 0.000 0.497 92 V N 2.054 121.665 119.914 -0.505 0.000 3.330 92 V HA 0.472 4.593 4.120 0.000 0.000 0.309 92 V C 0.872 176.600 176.094 -0.610 0.000 1.481 92 V CA -0.128 61.922 62.300 -0.416 0.000 1.068 92 V CB -0.486 31.233 31.823 -0.173 0.000 0.935 92 V HN 1.339 nan 8.190 nan 0.000 0.453 93 A N 0.188 122.274 122.820 -1.222 0.000 2.826 93 A HA -0.073 4.247 4.320 0.000 0.000 0.274 93 A C 0.424 177.849 177.584 -0.265 0.000 1.443 93 A CA 1.356 52.976 52.037 -0.695 0.000 0.833 93 A CB -2.454 16.336 19.000 -0.350 0.000 1.023 93 A HN 2.119 nan 8.150 nan 0.000 0.600 94 V N -4.004 115.780 119.914 -0.216 0.000 3.049 94 V HA 0.789 4.909 4.120 0.000 0.000 0.309 94 V C -0.529 175.534 176.094 -0.051 0.000 1.148 94 V CA -1.246 60.998 62.300 -0.095 0.000 0.990 94 V CB 1.972 33.748 31.823 -0.078 0.000 1.039 94 V HN 0.214 nan 8.190 nan 0.000 0.430 95 D N 2.651 123.045 120.400 -0.011 0.000 2.383 95 D HA 0.463 5.104 4.640 0.000 0.000 0.252 95 D C 0.058 176.367 176.300 0.016 0.000 1.166 95 D CA 0.481 54.491 54.000 0.016 0.000 0.879 95 D CB 1.061 41.877 40.800 0.026 0.000 1.164 95 D HN 0.766 nan 8.370 nan 0.000 0.462 96 E N 0.849 121.071 120.200 0.037 0.000 2.404 96 E HA 0.433 4.783 4.350 0.000 0.000 0.264 96 E C 0.126 176.765 176.600 0.065 0.000 0.946 96 E CA -1.064 55.363 56.400 0.045 0.000 0.806 96 E CB 1.751 31.483 29.700 0.053 0.000 1.334 96 E HN 0.258 nan 8.360 nan 0.000 0.429 97 I N 1.449 122.052 120.570 0.056 0.000 2.683 97 I HA -0.073 4.097 4.170 0.000 0.000 0.286 97 I C 0.663 176.845 176.117 0.108 0.000 1.175 97 I CA -0.149 61.188 61.300 0.062 0.000 1.429 97 I CB 0.285 38.306 38.000 0.035 0.000 1.371 97 I HN 0.456 nan 8.210 nan 0.000 0.569 98 c N 7.591 126.267 118.600 0.126 0.000 2.592 98 c HA 0.016 4.586 4.570 0.000 0.000 0.408 98 c C 1.204 175.394 174.090 0.165 0.000 1.436 98 c CA -0.024 56.426 56.329 0.201 0.000 1.595 98 c CB -1.008 41.607 42.510 0.176 0.000 2.487 98 c HN 0.808 nan 8.230 nan 0.000 0.610 99 K N 4.410 124.912 120.400 0.171 0.000 2.564 99 K HA 0.089 4.409 4.320 0.000 0.000 0.205 99 K C -0.302 176.299 176.600 0.001 0.000 1.053 99 K CA -0.261 55.973 56.287 -0.088 0.000 1.072 99 K CB 0.268 32.469 32.500 -0.499 0.000 0.822 99 K HN 0.808 nan 8.250 nan 0.000 0.497 100 Y N 2.108 122.537 120.300 0.216 0.000 2.717 100 Y HA -0.064 4.486 4.550 0.000 0.000 0.330 100 Y C -0.330 175.639 175.900 0.116 0.000 1.217 100 Y CA 0.374 58.630 58.100 0.261 0.000 1.506 100 Y CB 0.450 39.088 38.460 0.296 0.000 1.268 100 Y HN -0.028 nan 8.280 nan 0.000 0.561 101 R N 8.097 128.169 120.500 -0.713 0.000 2.439 101 R HA 0.215 4.555 4.340 0.000 0.000 0.310 101 R C -1.984 173.785 176.300 -0.886 0.000 0.955 101 R CA -1.905 53.819 56.100 -0.626 0.000 0.853 101 R CB 1.473 31.601 30.300 -0.287 0.000 1.171 101 R HN 0.491 nan 8.270 nan 0.000 0.449 102 P HA -0.184 nan 4.420 nan 0.000 0.218 102 P C 0.113 177.331 177.300 -0.136 0.000 1.148 102 P CA 1.360 64.306 63.100 -0.257 0.000 0.822 102 P CB 0.421 32.124 31.700 0.005 0.000 0.784 103 E N -0.141 119.980 120.200 -0.131 0.000 2.338 103 E HA -0.130 4.220 4.350 0.000 0.000 0.197 103 E C 1.281 177.843 176.600 -0.064 0.000 1.007 103 E CA 0.961 57.318 56.400 -0.071 0.000 0.849 103 E CB -1.145 28.518 29.700 -0.061 0.000 0.774 103 E HN 0.490 nan 8.360 nan 0.000 0.506 104 N N -0.052 118.585 118.700 -0.106 0.000 2.280 104 N HA 0.038 4.778 4.740 0.000 0.000 0.192 104 N C -0.115 175.399 175.510 0.007 0.000 1.109 104 N CA -0.194 52.827 53.050 -0.050 0.000 0.855 104 N CB 0.469 38.924 38.487 -0.054 0.000 0.974 104 N HN -0.077 nan 8.380 nan 0.000 0.482 105 S N 0.758 116.470 115.700 0.019 0.000 2.549 105 S HA 0.118 4.589 4.470 0.000 0.000 0.283 105 S C 0.917 175.570 174.600 0.088 0.000 1.320 105 S CA -0.477 57.796 58.200 0.122 0.000 1.058 105 S CB 0.735 64.054 63.200 0.199 0.000 0.882 105 S HN 0.182 nan 8.310 nan 0.000 0.498 106 V N 1.894 121.865 119.914 0.094 0.000 3.330 106 V HA 0.776 4.896 4.120 0.000 0.000 0.309 106 V C 0.133 176.263 176.094 0.061 0.000 1.481 106 V CA 0.224 62.563 62.300 0.065 0.000 1.068 106 V CB -0.556 31.301 31.823 0.057 0.000 0.935 106 V HN 0.928 nan 8.190 nan 0.000 0.453 107 A N 0.113 122.978 122.820 0.076 0.000 2.572 107 A HA 0.892 5.213 4.320 0.000 0.000 0.295 107 A C -1.096 176.526 177.584 0.064 0.000 1.072 107 A CA -0.570 51.505 52.037 0.064 0.000 0.691 107 A CB 2.084 21.126 19.000 0.070 0.000 1.291 107 A HN 0.394 nan 8.150 nan 0.000 0.404 108 Q N -0.156 119.671 119.800 0.045 0.000 2.511 108 Q HA 0.603 4.943 4.340 0.000 0.000 0.289 108 Q C -1.950 174.069 176.000 0.031 0.000 1.021 108 Q CA -0.828 54.996 55.803 0.034 0.000 0.785 108 Q CB 2.958 31.709 28.738 0.022 0.000 1.472 108 Q HN 0.911 nan 8.270 nan 0.000 0.411 109 D N -1.852 118.566 120.400 0.030 0.000 2.599 109 D HA 0.233 4.873 4.640 0.000 0.000 0.252 109 D C -0.262 176.051 176.300 0.021 0.000 1.232 109 D CA -0.609 53.406 54.000 0.025 0.000 0.819 109 D CB 0.987 41.808 40.800 0.034 0.000 1.401 109 D HN 0.471 nan 8.370 nan 0.000 0.429 110 T N -2.332 112.226 114.554 0.006 0.000 3.134 110 T HA 0.611 4.961 4.350 0.000 0.000 0.260 110 T C 0.957 175.650 174.700 -0.012 0.000 1.027 110 T CA 0.317 62.413 62.100 -0.008 0.000 0.913 110 T CB -0.464 68.389 68.868 -0.024 0.000 1.046 110 T HN 1.316 nan 8.240 nan 0.000 0.553 111 G N 1.536 110.360 108.800 0.039 0.000 2.265 111 G HA2 0.336 4.296 3.960 0.000 0.000 0.246 111 G HA3 0.336 4.296 3.960 0.000 0.000 0.246 111 G C -1.341 173.614 174.900 0.091 0.000 1.299 111 G CA -0.487 44.645 45.100 0.053 0.000 1.117 111 G HN 0.907 nan 8.290 nan 0.000 0.485 112 F N -2.071 117.815 119.950 -0.106 0.000 2.686 112 F HA 0.844 5.371 4.527 0.000 0.000 0.311 112 F C -0.370 175.249 175.800 -0.300 0.000 1.128 112 F CA -0.832 57.022 58.000 -0.244 0.000 0.946 112 F CB 1.348 40.298 39.000 -0.084 0.000 1.336 112 F HN 0.568 nan 8.300 nan 0.000 0.457 113 T N 1.935 116.227 114.554 -0.438 0.000 2.824 113 T HA 0.627 4.978 4.350 0.000 0.000 0.280 113 T C -0.696 173.838 174.700 -0.277 0.000 0.995 113 T CA -0.622 61.163 62.100 -0.525 0.000 1.009 113 T CB 1.762 70.063 68.868 -0.944 0.000 0.955 113 T HN 0.574 nan 8.240 nan 0.000 0.452 114 V N 3.574 123.447 119.914 -0.069 0.000 2.481 114 V HA 0.331 4.451 4.120 0.000 0.000 0.286 114 V C 0.271 176.391 176.094 0.043 0.000 1.042 114 V CA -0.734 61.603 62.300 0.062 0.000 0.928 114 V CB 1.702 33.590 31.823 0.109 0.000 0.986 114 V HN 0.692 nan 8.190 nan 0.000 0.462 115 V N 3.890 123.856 119.914 0.087 0.000 2.583 115 V HA 0.410 4.530 4.120 0.000 0.000 0.287 115 V C 0.893 177.030 176.094 0.071 0.000 1.051 115 V CA -0.502 61.858 62.300 0.101 0.000 1.010 115 V CB 1.401 33.292 31.823 0.114 0.000 0.988 115 V HN 1.062 nan 8.190 nan 0.000 0.478 116 A N 7.987 130.846 122.820 0.066 0.000 2.563 116 A HA 0.213 4.534 4.320 0.000 0.000 0.256 116 A C -2.058 175.556 177.584 0.050 0.000 1.056 116 A CA -0.547 51.522 52.037 0.052 0.000 0.775 116 A CB -0.745 18.287 19.000 0.052 0.000 0.973 116 A HN 0.673 nan 8.150 nan 0.000 0.516 117 P HA 0.176 nan 4.420 nan 0.000 0.260 117 P C 1.093 178.419 177.300 0.043 0.000 1.185 117 P CA 1.801 64.925 63.100 0.039 0.000 0.763 117 P CB 0.447 32.166 31.700 0.033 0.000 0.776 118 G N 2.280 111.107 108.800 0.045 0.000 2.179 118 G HA2 -0.217 3.743 3.960 0.000 0.000 0.260 118 G HA3 -0.217 3.743 3.960 0.000 0.000 0.260 118 G C 0.043 174.987 174.900 0.072 0.000 0.977 118 G CA -0.218 44.916 45.100 0.056 0.000 0.641 118 G HN 0.502 nan 8.290 nan 0.000 0.533 119 K N 0.901 121.344 120.400 0.073 0.000 2.300 119 K HA 0.366 4.687 4.320 0.000 0.000 0.264 119 K C 0.997 177.671 176.600 0.124 0.000 1.083 119 K CA -0.443 55.897 56.287 0.088 0.000 0.958 119 K CB 1.213 33.758 32.500 0.074 0.000 1.318 119 K HN 0.488 nan 8.250 nan 0.000 0.448 120 E N 1.441 121.745 120.200 0.172 0.000 2.204 120 E HA -0.144 4.206 4.350 0.000 0.000 0.194 120 E C 0.943 177.711 176.600 0.281 0.000 0.989 120 E CA 1.168 57.755 56.400 0.311 0.000 0.824 120 E CB 0.297 30.228 29.700 0.385 0.000 0.756 120 E HN 0.367 nan 8.360 nan 0.000 0.477 121 K N 0.339 120.828 120.400 0.149 0.000 2.062 121 K HA -0.021 4.299 4.320 0.000 0.000 0.205 121 K C 2.170 178.837 176.600 0.111 0.000 1.051 121 K CA 0.890 57.233 56.287 0.094 0.000 0.941 121 K CB -0.015 32.513 32.500 0.047 0.000 0.719 121 K HN 0.005 nan 8.250 nan 0.000 0.440 122 A N 1.499 124.385 122.820 0.110 0.000 1.933 122 A HA -0.155 4.165 4.320 0.000 0.000 0.218 122 A C 2.076 179.743 177.584 0.138 0.000 1.175 122 A CA 1.102 53.205 52.037 0.110 0.000 0.628 122 A CB -0.492 18.564 19.000 0.094 0.000 0.814 122 A HN 0.215 nan 8.150 nan 0.000 0.444 123 L N -0.633 120.680 121.223 0.150 0.000 2.042 123 L HA -0.147 4.193 4.340 0.000 0.000 0.210 123 L C 2.467 179.494 176.870 0.262 0.000 1.076 123 L CA 2.555 57.471 54.840 0.126 0.000 0.749 123 L CB -0.531 41.495 42.059 -0.055 0.000 0.893 123 L HN 0.544 nan 8.230 nan 0.000 0.432 124 M N -0.981 118.851 119.600 0.387 0.000 2.117 124 M HA -0.270 4.210 4.480 0.000 0.000 0.262 124 M C 2.357 178.791 176.300 0.223 0.000 1.065 124 M CA 1.976 57.438 55.300 0.269 0.000 1.114 124 M CB -0.168 32.376 32.600 -0.094 0.000 1.361 124 M HN 0.284 nan 8.290 nan 0.000 0.408 125 K N 0.032 120.531 120.400 0.165 0.000 2.026 125 K HA -0.146 4.174 4.320 0.000 0.000 0.208 125 K C 1.839 178.542 176.600 0.172 0.000 1.048 125 K CA 1.462 57.839 56.287 0.151 0.000 0.929 125 K CB -0.223 32.344 32.500 0.111 0.000 0.713 125 K HN 0.421 nan 8.250 nan 0.000 0.439 126 A N 0.780 123.698 122.820 0.163 0.000 1.859 126 A HA -0.169 4.151 4.320 0.000 0.000 0.217 126 A C 2.261 179.917 177.584 0.119 0.000 1.198 126 A CA 2.081 54.183 52.037 0.108 0.000 0.629 126 A CB -0.975 18.105 19.000 0.134 0.000 0.830 126 A HN 0.182 nan 8.150 nan 0.000 0.446 127 V N -0.105 119.959 119.914 0.250 0.000 2.332 127 V HA -0.290 3.830 4.120 0.000 0.000 0.248 127 V C 3.035 179.446 176.094 0.528 0.000 1.055 127 V CA 2.150 64.690 62.300 0.400 0.000 1.038 127 V CB -1.397 30.764 31.823 0.563 0.000 0.651 127 V HN 0.655 nan 8.190 nan 0.000 0.450 128 A N 0.575 123.666 122.820 0.452 0.000 1.902 128 A HA -0.202 4.118 4.320 0.000 0.000 0.217 128 A C 2.423 180.199 177.584 0.321 0.000 1.181 128 A CA 2.549 54.786 52.037 0.334 0.000 0.623 128 A CB -0.736 18.451 19.000 0.312 0.000 0.818 128 A HN 0.649 nan 8.150 nan 0.000 0.443 129 T N -4.992 109.712 114.554 0.251 0.000 3.015 129 T HA 0.234 4.584 4.350 0.000 0.000 0.250 129 T C 1.375 176.141 174.700 0.109 0.000 1.057 129 T CA 0.977 63.185 62.100 0.181 0.000 1.066 129 T CB 0.396 69.328 68.868 0.107 0.000 0.959 129 T HN 0.028 nan 8.240 nan 0.000 0.488 130 V N 0.445 120.352 119.914 -0.012 0.000 2.908 130 V HA 0.625 4.746 4.120 0.000 0.000 0.240 130 V C 1.481 177.297 176.094 -0.464 0.000 1.117 130 V CA 0.963 63.094 62.300 -0.282 0.000 1.133 130 V CB 0.149 31.578 31.823 -0.655 0.000 0.857 130 V HN 0.957 nan 8.190 nan 0.000 0.478 131 G N -0.093 108.322 108.800 -0.642 0.000 2.315 131 G HA2 0.035 3.995 3.960 0.000 0.000 0.296 131 G HA3 0.035 3.995 3.960 0.000 0.000 0.296 131 G C -3.259 171.186 174.900 -0.758 0.000 1.289 131 G CA -0.790 43.396 45.100 -1.524 0.000 0.996 131 G HN 0.082 nan 8.290 nan 0.000 0.487 132 P HA 0.457 nan 4.420 nan 0.000 0.266 132 P C -0.222 177.052 177.300 -0.043 0.000 1.195 132 P CA 0.009 63.041 63.100 -0.113 0.000 0.768 132 P CB 0.470 32.162 31.700 -0.013 0.000 0.838 133 I N 1.335 121.929 120.570 0.041 0.000 2.509 133 I HA 0.207 4.377 4.170 0.000 0.000 0.293 133 I C 0.333 176.504 176.117 0.089 0.000 1.020 133 I CA -0.600 60.749 61.300 0.081 0.000 1.088 133 I CB 1.607 39.653 38.000 0.076 0.000 1.267 133 I HN 0.169 nan 8.210 nan 0.000 0.430 134 S N 4.883 120.676 115.700 0.154 0.000 2.528 134 S HA 0.532 5.002 4.470 0.000 0.000 0.277 134 S C 0.021 174.658 174.600 0.062 0.000 1.297 134 S CA -0.489 57.789 58.200 0.130 0.000 1.052 134 S CB 0.935 64.287 63.200 0.252 0.000 0.917 134 S HN 0.508 nan 8.310 nan 0.000 0.492 135 V N 0.001 119.907 119.914 -0.015 0.000 3.114 135 V HA 1.009 5.129 4.120 0.000 0.000 0.308 135 V C -0.477 175.566 176.094 -0.085 0.000 1.168 135 V CA -1.270 60.996 62.300 -0.056 0.000 1.015 135 V CB 1.496 33.242 31.823 -0.129 0.000 1.050 135 V HN 0.890 nan 8.190 nan 0.000 0.433 136 A N 4.699 127.478 122.820 -0.069 0.000 2.320 136 A HA 1.044 5.365 4.320 0.000 0.000 0.334 136 A C -0.342 177.180 177.584 -0.103 0.000 1.147 136 A CA -0.353 51.636 52.037 -0.079 0.000 0.820 136 A CB 1.567 20.554 19.000 -0.023 0.000 1.218 136 A HN 2.034 nan 8.150 nan 0.000 0.482 137 M N 0.200 119.726 119.600 -0.124 0.000 2.644 137 M HA 0.554 5.035 4.480 0.000 0.000 0.273 137 M C -1.747 174.484 176.300 -0.116 0.000 1.253 137 M CA -0.715 54.501 55.300 -0.141 0.000 0.852 137 M CB 1.932 34.398 32.600 -0.224 0.000 1.708 137 M HN 0.446 nan 8.290 nan 0.000 0.471 138 D N 1.733 122.067 120.400 -0.110 0.000 2.393 138 D HA 0.562 5.203 4.640 0.000 0.000 0.232 138 D C -0.098 176.128 176.300 -0.123 0.000 1.192 138 D CA 0.072 54.037 54.000 -0.058 0.000 0.882 138 D CB 1.303 42.109 40.800 0.011 0.000 1.038 138 D HN 0.761 nan 8.370 nan 0.000 0.499 139 A N 2.815 125.534 122.820 -0.169 0.000 2.564 139 A HA 0.411 4.732 4.320 0.000 0.000 0.279 139 A C 1.565 179.136 177.584 -0.020 0.000 1.232 139 A CA 0.049 51.858 52.037 -0.380 0.000 0.950 139 A CB 0.292 18.966 19.000 -0.544 0.000 1.138 139 A HN 0.533 nan 8.150 nan 0.000 0.526 140 G N -0.822 107.973 108.800 -0.008 0.000 2.920 140 G HA2 0.176 4.137 3.960 0.000 0.000 0.208 140 G HA3 0.176 4.137 3.960 0.000 0.000 0.208 140 G C 0.329 175.194 174.900 -0.057 0.000 1.159 140 G CA 0.006 45.078 45.100 -0.047 0.000 0.784 140 G HN 0.632 nan 8.290 nan 0.000 0.535 141 H N -0.239 118.947 119.070 0.194 0.000 2.582 141 H HA 0.323 4.879 4.556 0.000 0.000 0.345 141 H C 1.533 177.073 175.328 0.354 0.000 1.104 141 H CA 0.109 56.310 56.048 0.256 0.000 1.390 141 H CB 1.607 31.539 29.762 0.283 0.000 1.461 141 H HN -0.002 nan 8.280 nan 0.000 0.551 142 S N 1.363 117.309 115.700 0.409 0.000 2.380 142 S HA -0.260 4.210 4.470 0.000 0.000 0.229 142 S C 2.230 177.200 174.600 0.617 0.000 1.043 142 S CA 1.729 60.207 58.200 0.463 0.000 1.038 142 S CB -0.340 63.099 63.200 0.398 0.000 0.872 142 S HN 0.839 nan 8.310 nan 0.000 0.456 143 S N 0.666 116.722 115.700 0.592 0.000 2.400 143 S HA -0.109 4.361 4.470 0.000 0.000 0.232 143 S C 1.609 176.693 174.600 0.808 0.000 1.025 143 S CA 1.006 59.599 58.200 0.654 0.000 0.993 143 S CB -0.730 62.812 63.200 0.569 0.000 0.808 143 S HN 0.564 nan 8.310 nan 0.000 0.478 144 F N 1.984 122.280 119.950 0.577 0.000 2.206 144 F HA 0.055 4.582 4.527 0.000 0.000 0.298 144 F C 2.770 178.889 175.800 0.532 0.000 1.090 144 F CA 1.181 59.334 58.000 0.254 0.000 1.323 144 F CB -0.251 38.791 39.000 0.070 0.000 1.028 144 F HN 0.155 nan 8.300 nan 0.000 0.492 145 Q N -0.660 119.478 119.800 0.565 0.000 2.124 145 Q HA -0.196 4.144 4.340 0.000 0.000 0.202 145 Q C 1.480 177.598 176.000 0.197 0.000 0.977 145 Q CA 1.552 57.590 55.803 0.392 0.000 0.850 145 Q CB -0.250 28.539 28.738 0.085 0.000 0.901 145 Q HN 0.451 nan 8.270 nan 0.000 0.429 146 F N -0.983 119.138 119.950 0.285 0.000 2.692 146 F HA 0.075 4.602 4.527 0.000 0.000 0.303 146 F C 0.437 176.257 175.800 0.033 0.000 1.114 146 F CA -0.555 57.529 58.000 0.139 0.000 1.361 146 F CB -0.116 38.960 39.000 0.128 0.000 1.063 146 F HN 0.046 nan 8.300 nan 0.000 0.550 147 Y N 2.013 122.316 120.300 0.005 0.000 2.597 147 Y HA 0.066 4.616 4.550 0.000 0.000 0.336 147 Y C 1.053 176.695 175.900 -0.430 0.000 1.216 147 Y CA 0.169 58.157 58.100 -0.186 0.000 1.463 147 Y CB 0.550 38.796 38.460 -0.356 0.000 1.303 147 Y HN -0.089 nan 8.280 nan 0.000 0.576 148 K N 2.571 122.244 120.400 -1.212 0.000 2.567 148 K HA 0.179 4.499 4.320 0.000 0.000 0.199 148 K C -0.444 175.558 176.600 -0.997 0.000 1.412 148 K CA 0.871 56.616 56.287 -0.904 0.000 1.020 148 K CB 0.283 32.516 32.500 -0.445 0.000 1.487 148 K HN 0.664 nan 8.250 nan 0.000 0.531 149 S N -1.192 113.868 115.700 -1.068 0.000 2.643 149 S HA 0.670 5.140 4.470 0.000 0.000 0.270 149 S C 0.248 174.693 174.600 -0.258 0.000 1.166 149 S CA 0.020 57.908 58.200 -0.519 0.000 0.815 149 S CB 1.796 64.835 63.200 -0.269 0.000 1.139 149 S HN 0.512 nan 8.310 nan 0.000 0.472 150 G N 0.384 109.158 108.800 -0.042 0.000 2.642 150 G HA2 -0.098 3.862 3.960 0.000 0.000 0.231 150 G HA3 -0.098 3.862 3.960 0.000 0.000 0.231 150 G C -0.770 174.251 174.900 0.203 0.000 1.338 150 G CA -0.259 44.868 45.100 0.045 0.000 0.883 150 G HN 1.308 nan 8.290 nan 0.000 0.570 151 I N 0.594 121.282 120.570 0.196 0.000 2.321 151 I HA 0.312 4.482 4.170 0.000 0.000 0.291 151 I C 0.104 176.449 176.117 0.379 0.000 0.998 151 I CA -0.625 60.826 61.300 0.252 0.000 1.227 151 I CB 1.366 39.480 38.000 0.190 0.000 1.368 151 I HN 0.538 nan 8.210 nan 0.000 0.466 152 Y N 8.058 128.551 120.300 0.323 0.000 2.465 152 Y HA 0.279 4.830 4.550 0.000 0.000 0.331 152 Y C -1.196 174.950 175.900 0.410 0.000 1.102 152 Y CA -0.122 58.196 58.100 0.362 0.000 1.358 152 Y CB 0.411 39.014 38.460 0.237 0.000 1.213 152 Y HN 0.416 nan 8.280 nan 0.000 0.525 153 F N 6.233 125.979 119.950 -0.340 0.000 2.573 153 F HA 0.409 4.937 4.527 0.000 0.000 0.316 153 F C -1.626 173.951 175.800 -0.370 0.000 1.148 153 F CA -0.713 57.088 58.000 -0.331 0.000 0.940 153 F CB 1.400 40.233 39.000 -0.279 0.000 1.214 153 F HN 0.491 nan 8.300 nan 0.000 0.448 154 E N 8.261 128.053 120.200 -0.680 0.000 2.279 154 E HA 0.485 4.836 4.350 0.000 0.000 0.252 154 E C -2.550 173.734 176.600 -0.527 0.000 0.894 154 E CA -2.563 53.525 56.400 -0.520 0.000 0.785 154 E CB 1.851 31.263 29.700 -0.481 0.000 1.237 154 E HN 0.254 nan 8.360 nan 0.000 0.418 155 P HA -0.132 nan 4.420 nan 0.000 0.216 155 P C 0.066 177.271 177.300 -0.158 0.000 1.150 155 P CA 1.196 64.192 63.100 -0.174 0.000 0.843 155 P CB 0.304 32.022 31.700 0.029 0.000 0.787 156 D N -1.948 118.333 120.400 -0.199 0.000 2.324 156 D HA -0.004 4.636 4.640 0.000 0.000 0.235 156 D C 0.245 176.370 176.300 -0.291 0.000 1.095 156 D CA 0.164 54.066 54.000 -0.163 0.000 0.871 156 D CB -0.543 40.242 40.800 -0.025 0.000 0.906 156 D HN 0.131 nan 8.370 nan 0.000 0.522 157 c N 1.126 119.454 118.600 -0.453 0.000 2.642 157 c HA 0.125 4.695 4.570 0.000 0.000 0.420 157 c C 1.109 175.085 174.090 -0.190 0.000 1.349 157 c CA -0.038 56.038 56.329 -0.421 0.000 1.821 157 c CB -0.102 41.998 42.510 -0.682 0.000 2.637 157 c HN 0.149 nan 8.230 nan 0.000 0.605 158 S N 2.022 117.696 115.700 -0.043 0.000 2.562 158 S HA 0.306 4.776 4.470 0.000 0.000 0.275 158 S C 0.961 175.532 174.600 -0.048 0.000 1.281 158 S CA -0.053 58.136 58.200 -0.017 0.000 1.045 158 S CB 0.948 64.167 63.200 0.032 0.000 0.962 158 S HN 0.979 nan 8.310 nan 0.000 0.503 159 S N 3.595 119.281 115.700 -0.022 0.000 2.556 159 S HA 0.242 4.713 4.470 0.000 0.000 0.216 159 S C 1.123 175.727 174.600 0.006 0.000 0.970 159 S CA -0.199 57.996 58.200 -0.008 0.000 0.912 159 S CB 0.014 63.225 63.200 0.020 0.000 0.790 159 S HN 0.762 nan 8.310 nan 0.000 0.504 160 K N 1.301 121.706 120.400 0.009 0.000 2.344 160 K HA 0.234 4.554 4.320 0.000 0.000 0.200 160 K C -0.564 176.046 176.600 0.017 0.000 1.132 160 K CA 0.122 56.419 56.287 0.017 0.000 0.935 160 K CB 0.240 32.752 32.500 0.020 0.000 1.089 160 K HN 0.331 nan 8.250 nan 0.000 0.496 161 N N 1.856 120.564 118.700 0.013 0.000 2.527 161 N HA 0.262 5.002 4.740 0.000 0.000 0.236 161 N C -1.523 173.986 175.510 -0.001 0.000 0.999 161 N CA -0.277 52.779 53.050 0.009 0.000 0.935 161 N CB 1.248 39.741 38.487 0.009 0.000 1.132 161 N HN 0.051 nan 8.380 nan 0.000 0.511 162 L N 2.065 123.284 121.223 -0.006 0.000 2.325 162 L HA 0.399 4.740 4.340 0.000 0.000 0.281 162 L C 0.002 176.852 176.870 -0.034 0.000 1.004 162 L CA -0.738 54.089 54.840 -0.021 0.000 0.823 162 L CB 1.409 43.456 42.059 -0.018 0.000 1.236 162 L HN 0.532 nan 8.230 nan 0.000 0.415 163 D N -0.970 119.416 120.400 -0.024 0.000 2.431 163 D HA 0.088 4.728 4.640 0.000 0.000 0.213 163 D C 0.139 176.464 176.300 0.042 0.000 1.130 163 D CA 0.070 54.056 54.000 -0.022 0.000 0.834 163 D CB 0.275 41.053 40.800 -0.035 0.000 0.985 163 D HN 0.350 nan 8.370 nan 0.000 0.504 164 H N -0.314 118.700 119.070 -0.094 0.000 2.851 164 H HA 0.680 5.236 4.556 0.000 0.000 0.372 164 H C -0.923 174.346 175.328 -0.098 0.000 1.158 164 H CA -0.840 55.155 56.048 -0.088 0.000 1.159 164 H CB 2.164 31.833 29.762 -0.155 0.000 1.757 164 H HN 0.014 nan 8.280 nan 0.000 0.546 165 G N 2.642 111.440 108.800 -0.003 0.000 2.544 165 G HA2 0.578 4.538 3.960 0.000 0.000 0.313 165 G HA3 0.578 4.538 3.960 0.000 0.000 0.313 165 G C -0.881 173.806 174.900 -0.354 0.000 1.316 165 G CA -0.073 44.939 45.100 -0.147 0.000 0.944 165 G HN 0.646 nan 8.290 nan 0.000 0.489 166 V N 0.197 119.897 119.914 -0.358 0.000 3.084 166 V HA 0.864 4.984 4.120 0.000 0.000 0.311 166 V C -1.288 174.705 176.094 -0.168 0.000 1.311 166 V CA -1.376 60.703 62.300 -0.370 0.000 1.062 166 V CB 1.740 33.246 31.823 -0.529 0.000 1.113 166 V HN 0.697 nan 8.190 nan 0.000 0.468 167 L N 0.868 122.018 121.223 -0.121 0.000 2.372 167 L HA 0.724 5.064 4.340 0.000 0.000 0.274 167 L C -0.658 176.231 176.870 0.032 0.000 0.988 167 L CA -0.317 54.510 54.840 -0.021 0.000 0.833 167 L CB 1.629 43.693 42.059 0.008 0.000 1.236 167 L HN 0.623 nan 8.230 nan 0.000 0.410 168 V N 6.195 126.137 119.914 0.046 0.000 2.389 168 V HA 0.146 4.266 4.120 0.000 0.000 0.264 168 V C 0.927 177.143 176.094 0.204 0.000 1.049 168 V CA 0.182 62.553 62.300 0.120 0.000 0.932 168 V CB 1.146 32.984 31.823 0.024 0.000 1.011 168 V HN 0.680 nan 8.190 nan 0.000 0.475 169 V N 2.182 122.263 119.914 0.278 0.000 3.483 169 V HA 0.813 4.933 4.120 0.000 0.000 0.301 169 V C 0.678 176.986 176.094 0.357 0.000 1.389 169 V CA 0.696 63.194 62.300 0.330 0.000 1.101 169 V CB -0.207 31.810 31.823 0.323 0.000 0.971 169 V HN 0.952 nan 8.190 nan 0.000 0.434 170 G N -0.061 108.929 108.800 0.316 0.000 2.321 170 G HA2 0.531 4.491 3.960 0.000 0.000 0.296 170 G HA3 0.531 4.491 3.960 0.000 0.000 0.296 170 G C -1.596 173.470 174.900 0.277 0.000 1.287 170 G CA -0.089 45.086 45.100 0.125 0.000 0.846 170 G HN 0.968 nan 8.290 nan 0.000 0.508 171 Y N -2.511 117.841 120.300 0.086 0.000 2.689 171 Y HA 0.901 5.451 4.550 0.000 0.000 0.333 171 Y C 0.266 175.938 175.900 -0.379 0.000 1.208 171 Y CA -0.660 57.382 58.100 -0.096 0.000 1.055 171 Y CB 1.088 39.460 38.460 -0.148 0.000 1.304 171 Y HN 1.839 nan 8.280 nan 0.000 0.455 172 G N 0.213 108.667 108.800 -0.577 0.000 2.500 172 G HA2 0.576 4.536 3.960 0.000 0.000 0.299 172 G HA3 0.576 4.536 3.960 0.000 0.000 0.299 172 G C -2.143 172.391 174.900 -0.610 0.000 1.242 172 G CA -0.398 44.301 45.100 -0.668 0.000 0.859 172 G HN 1.255 nan 8.290 nan 0.000 0.481 173 F N -1.196 118.552 119.950 -0.335 0.000 2.654 173 F HA 0.836 5.363 4.527 0.000 0.000 0.308 173 F C -0.887 175.029 175.800 0.193 0.000 1.108 173 F CA -1.246 56.730 58.000 -0.041 0.000 0.957 173 F CB 1.632 40.597 39.000 -0.059 0.000 1.309 173 F HN 0.440 nan 8.300 nan 0.000 0.446 174 E N 1.374 121.794 120.200 0.366 0.000 2.191 174 E HA 0.594 4.944 4.350 0.000 0.000 0.278 174 E C 0.284 177.034 176.600 0.250 0.000 0.972 174 E CA -0.153 56.382 56.400 0.224 0.000 0.804 174 E CB 1.747 31.546 29.700 0.165 0.000 1.110 174 E HN 1.162 nan 8.360 nan 0.000 0.394 175 G N 1.727 110.639 108.800 0.187 0.000 2.466 175 G HA2 -0.146 3.814 3.960 0.000 0.000 0.218 175 G HA3 -0.146 3.814 3.960 0.000 0.000 0.218 175 G C 0.190 175.245 174.900 0.257 0.000 1.237 175 G CA -0.057 45.146 45.100 0.173 0.000 0.954 175 G HN 0.662 nan 8.290 nan 0.000 0.580 176 A N -1.314 121.614 122.820 0.180 0.000 2.340 176 A HA 0.424 4.744 4.320 0.000 0.000 0.213 176 A C 1.627 179.206 177.584 -0.008 0.000 1.299 176 A CA 1.373 53.507 52.037 0.162 0.000 0.994 176 A CB 0.043 19.095 19.000 0.087 0.000 1.132 176 A HN 0.808 nan 8.150 nan 0.000 0.519 177 N N 0.631 119.293 118.700 -0.063 0.000 2.585 177 N HA -0.144 4.596 4.740 0.000 0.000 0.188 177 N C 1.006 176.299 175.510 -0.363 0.000 1.102 177 N CA 1.280 54.233 53.050 -0.161 0.000 0.920 177 N CB -0.056 38.370 38.487 -0.102 0.000 0.963 177 N HN 0.373 nan 8.380 nan 0.000 0.447 178 S N -0.469 114.769 115.700 -0.771 0.000 2.378 178 S HA -0.218 4.252 4.470 0.000 0.000 0.240 178 S C -0.589 173.514 174.600 -0.828 0.000 1.229 178 S CA 1.880 59.162 58.200 -1.530 0.000 1.607 178 S CB -1.298 61.320 63.200 -0.970 0.000 2.074 178 S HN 0.822 nan 8.310 nan 0.000 0.620 179 D N 0.521 120.671 120.400 -0.416 0.000 2.890 179 D HA 0.510 5.150 4.640 0.000 0.000 0.233 179 D C -0.733 175.481 176.300 -0.145 0.000 1.306 179 D CA 0.268 54.128 54.000 -0.234 0.000 0.929 179 D CB 1.032 41.714 40.800 -0.196 0.000 1.512 179 D HN 0.640 nan 8.370 nan 0.000 0.568 180 N N 0.918 119.562 118.700 -0.094 0.000 4.491 180 N HA -0.172 4.568 4.740 0.000 0.000 0.363 180 N C -0.511 174.995 175.510 -0.006 0.000 2.137 180 N CA 0.286 53.302 53.050 -0.058 0.000 2.729 180 N CB -1.267 37.183 38.487 -0.061 0.000 0.398 180 N HN 0.502 nan 8.380 nan 0.000 0.586 181 S N -0.946 114.763 115.700 0.015 0.000 3.635 181 S HA -0.213 4.257 4.470 0.000 0.000 0.328 181 S C -0.106 174.595 174.600 0.168 0.000 1.135 181 S CA 1.408 59.663 58.200 0.090 0.000 0.942 181 S CB -1.154 62.114 63.200 0.114 0.000 0.930 181 S HN 0.781 nan 8.310 nan 0.000 0.512 182 K N 0.266 120.714 120.400 0.080 0.000 2.098 182 K HA 0.618 4.939 4.320 0.000 0.000 0.257 182 K C -0.083 176.559 176.600 0.071 0.000 0.999 182 K CA -0.473 55.827 56.287 0.021 0.000 0.924 182 K CB 0.715 33.140 32.500 -0.125 0.000 1.028 182 K HN 0.443 nan 8.250 nan 0.000 0.466 183 Y N -2.419 117.857 120.300 -0.040 0.000 2.609 183 Y HA 0.482 5.032 4.550 0.000 0.000 0.336 183 Y C -1.793 174.108 175.900 0.002 0.000 1.129 183 Y CA -1.580 56.525 58.100 0.008 0.000 1.040 183 Y CB 0.762 39.297 38.460 0.126 0.000 1.310 183 Y HN 0.522 nan 8.280 nan 0.000 0.460 184 W N 3.074 124.621 121.300 0.412 0.000 2.469 184 W HA 0.591 5.251 4.660 0.000 0.000 0.320 184 W C -0.986 175.791 176.519 0.430 0.000 1.086 184 W CA -0.900 56.650 57.345 0.342 0.000 1.211 184 W CB 1.856 31.469 29.460 0.255 0.000 1.298 184 W HN 0.501 nan 8.180 nan 0.000 0.525 185 L N 5.044 126.651 121.223 0.641 0.000 2.260 185 L HA 0.519 4.859 4.340 0.000 0.000 0.289 185 L C -0.693 176.422 176.870 0.408 0.000 1.057 185 L CA -0.323 54.811 54.840 0.489 0.000 0.811 185 L CB 0.419 42.704 42.059 0.376 0.000 1.184 185 L HN 0.183 nan 8.230 nan 0.000 0.429 186 V N 5.679 125.813 119.914 0.367 0.000 2.487 186 V HA 0.364 4.484 4.120 0.000 0.000 0.298 186 V C -0.005 176.199 176.094 0.183 0.000 1.028 186 V CA -0.954 61.489 62.300 0.238 0.000 0.860 186 V CB 1.673 33.580 31.823 0.141 0.000 0.991 186 V HN 0.661 nan 8.190 nan 0.000 0.427 187 K N 4.586 125.004 120.400 0.030 0.000 2.316 187 K HA 0.267 4.587 4.320 0.000 0.000 0.289 187 K C 0.073 176.468 176.600 -0.343 0.000 1.070 187 K CA -0.046 56.002 56.287 -0.398 0.000 0.928 187 K CB 0.418 32.773 32.500 -0.242 0.000 1.039 187 K HN 0.815 nan 8.250 nan 0.000 0.480 188 N N 0.746 119.198 118.700 -0.413 0.000 2.413 188 N HA 0.081 4.821 4.740 0.000 0.000 0.266 188 N C -0.284 174.963 175.510 -0.438 0.000 1.238 188 N CA -0.510 52.240 53.050 -0.500 0.000 0.972 188 N CB 0.788 38.837 38.487 -0.730 0.000 1.210 188 N HN 0.542 nan 8.380 nan 0.000 0.547 189 S N 0.111 115.513 115.700 -0.496 0.000 2.661 189 S HA 0.254 4.724 4.470 0.000 0.000 0.245 189 S C -0.858 173.639 174.600 -0.172 0.000 1.117 189 S CA -0.789 57.184 58.200 -0.377 0.000 1.091 189 S CB -0.274 62.633 63.200 -0.489 0.000 0.887 189 S HN 0.549 nan 8.310 nan 0.000 0.491 190 W N 2.143 123.233 121.300 -0.349 0.000 2.764 190 W HA 0.636 5.296 4.660 0.000 0.000 0.427 190 W C 1.013 177.446 176.519 -0.144 0.000 0.896 190 W CA -0.811 56.341 57.345 -0.321 0.000 2.307 190 W CB -0.523 28.633 29.460 -0.507 0.000 1.192 190 W HN 0.704 nan 8.180 nan 0.000 0.731 191 G N 2.042 110.876 108.800 0.057 0.000 2.755 191 G HA2 -0.212 3.748 3.960 0.000 0.000 0.686 191 G HA3 -0.212 3.748 3.960 0.000 0.000 0.686 191 G C -1.117 173.860 174.900 0.128 0.000 1.427 191 G CA -0.546 44.596 45.100 0.071 0.000 0.873 191 G HN -0.066 nan 8.290 nan 0.000 0.580 192 P HA -0.006 nan 4.420 nan 0.000 0.230 192 P C 1.067 178.444 177.300 0.127 0.000 1.158 192 P CA 1.380 64.552 63.100 0.120 0.000 0.769 192 P CB 0.178 31.933 31.700 0.092 0.000 0.807 193 E N -1.203 119.075 120.200 0.130 0.000 2.274 193 E HA -0.069 4.281 4.350 0.000 0.000 0.194 193 E C 0.585 177.274 176.600 0.147 0.000 0.996 193 E CA 0.382 56.847 56.400 0.108 0.000 0.840 193 E CB -0.487 29.268 29.700 0.090 0.000 0.772 193 E HN 0.348 nan 8.360 nan 0.000 0.491 194 W N 1.079 122.402 121.300 0.038 0.000 2.313 194 W HA 0.405 5.065 4.660 0.000 0.000 0.328 194 W C 1.249 177.794 176.519 0.044 0.000 1.197 194 W CA 0.916 58.292 57.345 0.051 0.000 1.235 194 W CB 0.444 29.984 29.460 0.133 0.000 1.158 194 W HN 0.269 nan 8.180 nan 0.000 0.578 195 G N 2.012 110.091 108.800 -1.201 0.000 2.556 195 G HA2 -0.321 3.639 3.960 0.000 0.000 0.283 195 G HA3 -0.321 3.639 3.960 0.000 0.000 0.283 195 G C -0.179 174.462 174.900 -0.431 0.000 1.177 195 G CA 0.232 44.610 45.100 -1.205 0.000 0.978 195 G HN 1.209 nan 8.290 nan 0.000 0.554 196 S N 1.522 117.136 115.700 -0.143 0.000 2.512 196 S HA 0.453 4.923 4.470 0.000 0.000 0.291 196 S C 0.904 175.568 174.600 0.106 0.000 1.151 196 S CA 0.661 58.846 58.200 -0.025 0.000 1.120 196 S CB -0.847 62.367 63.200 0.024 0.000 1.029 196 S HN 1.081 nan 8.310 nan 0.000 0.485 197 N N 3.164 121.909 118.700 0.075 0.000 2.708 197 N HA -0.220 4.521 4.740 0.000 0.000 0.249 197 N C 0.888 176.550 175.510 0.254 0.000 1.097 197 N CA 1.432 54.572 53.050 0.150 0.000 0.710 197 N CB -1.535 37.040 38.487 0.145 0.000 1.032 197 N HN 1.241 nan 8.380 nan 0.000 0.551 198 G N -2.410 106.531 108.800 0.234 0.000 2.194 198 G HA2 -0.328 3.632 3.960 0.000 0.000 0.236 198 G HA3 -0.328 3.632 3.960 0.000 0.000 0.236 198 G C -0.154 174.814 174.900 0.113 0.000 0.987 198 G CA 0.368 45.608 45.100 0.233 0.000 0.635 198 G HN 0.452 nan 8.290 nan 0.000 0.520 199 Y N -0.295 120.124 120.300 0.199 0.000 2.496 199 Y HA 0.640 5.191 4.550 0.000 0.000 0.331 199 Y C 0.602 176.603 175.900 0.168 0.000 1.140 199 Y CA -0.632 57.572 58.100 0.173 0.000 1.166 199 Y CB 2.238 40.762 38.460 0.108 0.000 1.249 199 Y HN 0.322 nan 8.280 nan 0.000 0.479 200 V N -0.119 119.944 119.914 0.249 0.000 2.925 200 V HA 0.503 4.624 4.120 0.000 0.000 0.311 200 V C -1.120 175.016 176.094 0.071 0.000 1.104 200 V CA -1.767 60.487 62.300 -0.077 0.000 0.954 200 V CB 1.823 33.462 31.823 -0.307 0.000 1.022 200 V HN 0.594 nan 8.190 nan 0.000 0.427 201 K N 3.281 123.711 120.400 0.050 0.000 2.211 201 K HA 0.722 5.042 4.320 0.000 0.000 0.275 201 K C -1.148 175.600 176.600 0.246 0.000 1.024 201 K CA -0.288 56.073 56.287 0.123 0.000 0.887 201 K CB 1.694 34.080 32.500 -0.191 0.000 1.084 201 K HN 0.580 nan 8.250 nan 0.000 0.463 202 I N 2.404 123.216 120.570 0.404 0.000 2.404 202 I HA 0.235 4.405 4.170 0.000 0.000 0.293 202 I C 0.222 176.650 176.117 0.519 0.000 0.992 202 I CA -0.949 60.650 61.300 0.498 0.000 1.149 202 I CB 1.869 40.160 38.000 0.486 0.000 1.315 202 I HN 0.665 nan 8.210 nan 0.000 0.446 203 A N 6.413 129.514 122.820 0.470 0.000 2.591 203 A HA -0.004 4.317 4.320 0.000 0.000 0.244 203 A C 0.065 177.851 177.584 0.337 0.000 1.031 203 A CA 0.626 52.872 52.037 0.347 0.000 0.767 203 A CB -0.055 19.124 19.000 0.298 0.000 0.942 203 A HN 0.755 nan 8.150 nan 0.000 0.514 204 K N 1.984 122.451 120.400 0.111 0.000 2.203 204 K HA 0.349 4.669 4.320 0.000 0.000 0.251 204 K C -0.607 175.959 176.600 -0.058 0.000 0.944 204 K CA -0.471 55.731 56.287 -0.141 0.000 0.829 204 K CB 0.685 32.715 32.500 -0.784 0.000 1.125 204 K HN 0.738 nan 8.250 nan 0.000 0.430 205 D N 2.216 122.628 120.400 0.020 0.000 2.837 205 D HA -0.150 4.490 4.640 0.000 0.000 0.230 205 D C -0.833 175.507 176.300 0.065 0.000 1.152 205 D CA 0.986 55.005 54.000 0.032 0.000 0.736 205 D CB -0.317 40.442 40.800 -0.069 0.000 1.084 205 D HN 0.565 nan 8.370 nan 0.000 0.429 206 K N 0.663 121.147 120.400 0.140 0.000 2.901 206 K HA 0.132 4.452 4.320 0.000 0.000 0.199 206 K C 0.353 177.085 176.600 0.221 0.000 1.140 206 K CA -0.640 55.738 56.287 0.152 0.000 1.030 206 K CB 0.356 32.952 32.500 0.159 0.000 1.437 206 K HN 0.028 nan 8.250 nan 0.000 0.552 207 N N 2.364 121.167 118.700 0.172 0.000 2.756 207 N HA -0.229 4.511 4.740 0.000 0.000 0.248 207 N C -0.684 174.943 175.510 0.195 0.000 1.062 207 N CA 0.870 54.020 53.050 0.166 0.000 0.696 207 N CB -1.464 37.120 38.487 0.161 0.000 0.946 207 N HN 0.660 nan 8.380 nan 0.000 0.548 208 N N 0.096 118.927 118.700 0.218 0.000 2.696 208 N HA -0.286 4.454 4.740 0.000 0.000 0.256 208 N C -0.865 174.778 175.510 0.222 0.000 1.031 208 N CA 1.161 54.341 53.050 0.217 0.000 0.730 208 N CB -1.489 37.081 38.487 0.138 0.000 0.894 208 N HN 0.646 nan 8.380 nan 0.000 0.544 209 H N 0.707 119.887 119.070 0.183 0.000 3.070 209 H HA 0.066 4.623 4.556 0.000 0.000 0.313 209 H C 1.004 176.387 175.328 0.093 0.000 0.997 209 H CA 1.436 57.560 56.048 0.128 0.000 1.438 209 H CB 0.299 30.172 29.762 0.185 0.000 1.455 209 H HN 0.661 nan 8.280 nan 0.000 0.575 210 c N 3.067 121.423 118.600 -0.407 0.000 4.320 210 c HA -0.221 4.349 4.570 0.000 0.000 0.281 210 c C 1.604 175.630 174.090 -0.106 0.000 1.432 210 c CA 1.065 57.228 56.329 -0.277 0.000 1.884 210 c CB -2.180 40.192 42.510 -0.230 0.000 1.378 210 c HN 1.266 nan 8.230 nan 0.000 0.771 211 G N 0.145 108.917 108.800 -0.046 0.000 2.160 211 G HA2 -0.339 3.621 3.960 0.000 0.000 0.251 211 G HA3 -0.339 3.621 3.960 0.000 0.000 0.251 211 G C 0.548 175.427 174.900 -0.033 0.000 1.008 211 G CA 0.732 45.820 45.100 -0.019 0.000 0.724 211 G HN 1.421 nan 8.290 nan 0.000 0.514 212 I N -2.454 118.093 120.570 -0.038 0.000 2.236 212 I HA -0.035 4.135 4.170 0.000 0.000 0.249 212 I C 2.253 178.269 176.117 -0.169 0.000 1.102 212 I CA 2.213 63.435 61.300 -0.129 0.000 1.365 212 I CB -0.629 37.257 38.000 -0.191 0.000 1.051 212 I HN 0.450 nan 8.210 nan 0.000 0.420 213 A N 0.273 123.042 122.820 -0.086 0.000 2.379 213 A HA 0.205 4.525 4.320 0.000 0.000 0.236 213 A C 1.933 179.513 177.584 -0.007 0.000 1.272 213 A CA 0.369 52.369 52.037 -0.062 0.000 0.886 213 A CB -0.624 18.384 19.000 0.013 0.000 0.962 213 A HN 0.434 nan 8.150 nan 0.000 0.504 214 T N -0.010 114.542 114.554 -0.004 0.000 2.857 214 T HA 0.216 4.566 4.350 0.000 0.000 0.266 214 T C 1.071 175.785 174.700 0.024 0.000 1.048 214 T CA 1.519 63.629 62.100 0.017 0.000 1.139 214 T CB 0.018 68.895 68.868 0.017 0.000 0.874 214 T HN 0.657 nan 8.240 nan 0.000 0.455 215 A N 0.660 123.492 122.820 0.020 0.000 3.453 215 A HA 0.749 5.070 4.320 0.000 0.000 0.262 215 A C -0.046 177.564 177.584 0.044 0.000 1.026 215 A CA -0.583 51.479 52.037 0.042 0.000 0.938 215 A CB 0.093 19.131 19.000 0.065 0.000 1.246 215 A HN 0.389 nan 8.150 nan 0.000 0.546 216 A N 0.910 123.755 122.820 0.041 0.000 2.304 216 A HA 0.910 5.230 4.320 0.000 0.000 0.301 216 A C 0.412 178.065 177.584 0.116 0.000 1.132 216 A CA 0.280 52.350 52.037 0.055 0.000 0.819 216 A CB 0.575 19.583 19.000 0.014 0.000 1.094 216 A HN 1.873 nan 8.150 nan 0.000 0.492 217 S N -0.011 115.792 115.700 0.171 0.000 2.587 217 S HA 0.767 5.237 4.470 0.000 0.000 0.269 217 S C -1.071 173.688 174.600 0.265 0.000 1.154 217 S CA -0.589 57.731 58.200 0.200 0.000 0.824 217 S CB 0.868 64.211 63.200 0.239 0.000 1.118 217 S HN 1.749 nan 8.310 nan 0.000 0.462 218 Y N -1.739 118.586 120.300 0.043 0.000 2.534 218 Y HA 0.885 5.436 4.550 0.000 0.000 0.345 218 Y C -3.356 172.264 175.900 -0.467 0.000 1.031 218 Y CA -2.638 55.342 58.100 -0.200 0.000 1.022 218 Y CB 1.255 39.651 38.460 -0.107 0.000 1.292 218 Y HN 0.555 nan 8.280 nan 0.000 0.459 219 P HA 0.236 nan 4.420 nan 0.000 0.282 219 P C -1.380 175.826 177.300 -0.158 0.000 1.249 219 P CA -0.357 62.338 63.100 -0.675 0.000 0.806 219 P CB 1.202 32.428 31.700 -0.791 0.000 0.984 220 N N 0.694 119.330 118.700 -0.106 0.000 2.414 220 N HA 0.327 5.067 4.740 0.000 0.000 0.256 220 N C 0.211 175.711 175.510 -0.016 0.000 1.029 220 N CA -0.738 52.300 53.050 -0.020 0.000 0.948 220 N CB 0.890 39.348 38.487 -0.050 0.000 1.102 220 N HN 0.246 nan 8.380 nan 0.000 0.496 221 V N 0.000 119.914 119.914 -0.000 0.000 2.409 221 V HA 0.000 4.120 4.120 0.000 0.000 0.244 221 V CA 0.000 62.297 62.300 -0.006 0.000 1.235 221 V CB 0.000 31.817 31.823 -0.009 0.000 1.184 221 V HN 0.000 nan 8.190 nan 0.000 0.556