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 3a8s_1_A DATA FIRST_RESID 7 DATA SEQUENCE LFQSDMTFKI FIDGEVNGQK FTIVADGSSK FPHGDFNVHA VCETGKLPMS DATA SEQUENCE WKPICHLIXX XEPFFARYPD GISHFAQECF PEGLSIDRTV RFENDGTMTS DATA SEQUENCE HHTYELDDTC VVSRITVNCD GFQPDGPIMR DQLVDILPNE THMFPHGPNA DATA SEQUENCE VRQLAFIGFT TADGGLMMGH FDSKMTFNGS RAIEIPGPHF VTIITKQMRD DATA SEQUENCE TSDKRDHVCQ REVAYAHSVP RIT 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 7 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 176.874 176.870 0.006 0.000 1.165 7 L CA 0.000 54.888 54.840 0.080 0.000 0.813 7 L CB 0.000 42.142 42.059 0.139 0.000 0.961 8 F N 0.455 120.480 119.950 0.125 0.000 2.791 8 F HA 0.348 4.875 4.527 0.000 0.000 0.308 8 F C 1.471 177.536 175.800 0.441 0.000 1.138 8 F CA -0.174 57.988 58.000 0.270 0.000 1.294 8 F CB 0.603 39.765 39.000 0.271 0.000 0.975 8 F HN -0.031 nan 8.300 nan 0.000 0.512 9 Q N 0.508 120.481 119.800 0.289 0.000 2.466 9 Q HA 0.086 4.426 4.340 -0.000 0.000 0.210 9 Q C 0.418 176.128 176.000 -0.484 0.000 0.961 9 Q CA 0.217 55.977 55.803 -0.072 0.000 0.953 9 Q CB 0.119 28.765 28.738 -0.155 0.000 1.011 9 Q HN 0.401 nan 8.270 nan 0.000 0.516 10 S N -0.894 114.792 115.700 -0.023 0.000 2.569 10 S HA 0.350 4.820 4.470 -0.000 0.000 0.280 10 S C -0.619 174.089 174.600 0.181 0.000 1.111 10 S CA -1.056 57.118 58.200 -0.043 0.000 0.887 10 S CB 2.046 65.204 63.200 -0.071 0.000 1.095 10 S HN -0.107 nan 8.310 nan 0.000 0.476 11 D N 1.328 121.814 120.400 0.144 0.000 2.622 11 D HA 0.176 4.816 4.640 -0.000 0.000 0.227 11 D C 0.020 176.395 176.300 0.125 0.000 1.159 11 D CA 1.210 55.312 54.000 0.169 0.000 0.865 11 D CB 0.047 40.902 40.800 0.091 0.000 1.207 11 D HN 0.590 nan 8.370 nan 0.000 0.492 12 M N 0.077 119.731 119.600 0.090 0.000 2.755 12 M HA 0.367 4.847 4.480 -0.000 0.000 0.273 12 M C -0.198 176.105 176.300 0.006 0.000 1.278 12 M CA -0.805 54.502 55.300 0.013 0.000 0.819 12 M CB 2.530 35.123 32.600 -0.012 0.000 1.694 12 M HN 0.376 nan 8.290 nan 0.000 0.460 13 T N -0.864 113.737 114.554 0.078 0.000 2.883 13 T HA 0.904 5.254 4.350 -0.000 0.000 0.296 13 T C -1.152 173.741 174.700 0.321 0.000 1.117 13 T CA -0.758 61.406 62.100 0.107 0.000 1.006 13 T CB 1.985 70.856 68.868 0.005 0.000 1.191 13 T HN 0.654 nan 8.240 nan 0.000 0.508 14 F N -1.473 118.576 119.950 0.165 0.000 2.654 14 F HA 0.834 5.361 4.527 0.000 0.000 0.308 14 F C -1.368 174.513 175.800 0.134 0.000 1.108 14 F CA -1.311 56.822 58.000 0.223 0.000 0.957 14 F CB 1.741 41.014 39.000 0.454 0.000 1.309 14 F HN 0.606 nan 8.300 nan 0.000 0.446 15 K N 3.600 124.115 120.400 0.192 0.000 2.345 15 K HA 0.655 4.975 4.320 -0.000 0.000 0.255 15 K C -1.381 175.182 176.600 -0.062 0.000 0.934 15 K CA -0.847 55.402 56.287 -0.062 0.000 0.801 15 K CB 2.646 35.051 32.500 -0.158 0.000 1.137 15 K HN 0.535 nan 8.250 nan 0.000 0.424 16 I N 3.151 123.609 120.570 -0.188 0.000 2.362 16 I HA 0.357 4.527 4.170 -0.000 0.000 0.289 16 I C -0.808 175.076 176.117 -0.390 0.000 0.994 16 I CA -0.612 60.618 61.300 -0.116 0.000 1.158 16 I CB 0.572 38.635 38.000 0.104 0.000 1.315 16 I HN 0.464 nan 8.210 nan 0.000 0.451 17 F N 6.442 126.419 119.950 0.045 0.000 2.375 17 F HA 0.529 5.056 4.527 -0.000 0.000 0.361 17 F C 0.282 176.059 175.800 -0.038 0.000 1.117 17 F CA -0.529 57.477 58.000 0.010 0.000 1.037 17 F CB 1.336 40.334 39.000 -0.002 0.000 1.192 17 F HN 0.215 nan 8.300 nan 0.000 0.452 18 I N 2.864 123.497 120.570 0.105 0.000 2.355 18 I HA 0.220 4.390 4.170 -0.000 0.000 0.288 18 I C -0.830 175.228 176.117 -0.098 0.000 0.999 18 I CA -0.553 60.737 61.300 -0.017 0.000 1.163 18 I CB 1.549 39.538 38.000 -0.019 0.000 1.316 18 I HN 0.410 nan 8.210 nan 0.000 0.454 19 D N 5.923 126.238 120.400 -0.143 0.000 2.473 19 D HA 0.539 5.179 4.640 -0.000 0.000 0.226 19 D C -0.058 176.039 176.300 -0.338 0.000 1.089 19 D CA -0.105 53.768 54.000 -0.212 0.000 0.883 19 D CB 0.959 41.689 40.800 -0.118 0.000 1.029 19 D HN 0.641 nan 8.370 nan 0.000 0.517 20 G N 1.907 110.292 108.800 -0.691 0.000 2.816 20 G HA2 0.618 4.578 3.960 -0.000 0.000 0.288 20 G HA3 0.618 4.578 3.960 -0.000 0.000 0.288 20 G C -1.244 173.160 174.900 -0.827 0.000 1.334 20 G CA -0.607 43.983 45.100 -0.851 0.000 0.978 20 G HN 0.331 nan 8.290 nan 0.000 0.493 21 E N -0.920 119.118 120.200 -0.270 0.000 2.372 21 E HA 0.473 4.823 4.350 -0.000 0.000 0.279 21 E C -1.976 174.780 176.600 0.260 0.000 0.946 21 E CA -0.623 55.830 56.400 0.088 0.000 0.769 21 E CB 2.048 31.752 29.700 0.007 0.000 1.230 21 E HN 0.471 nan 8.360 nan 0.000 0.442 22 V N 3.597 123.629 119.914 0.198 0.000 2.447 22 V HA 0.358 4.478 4.120 -0.000 0.000 0.292 22 V C 0.068 176.167 176.094 0.009 0.000 1.021 22 V CA -0.953 61.354 62.300 0.013 0.000 0.850 22 V CB 1.058 32.761 31.823 -0.200 0.000 1.005 22 V HN 0.817 nan 8.190 nan 0.000 0.426 23 N N 3.727 122.458 118.700 0.051 0.000 2.708 23 N HA -0.232 4.508 4.740 -0.000 0.000 0.249 23 N C 1.249 176.787 175.510 0.046 0.000 1.097 23 N CA 1.938 55.027 53.050 0.065 0.000 0.710 23 N CB -1.087 37.432 38.487 0.053 0.000 1.032 23 N HN 1.625 nan 8.380 nan 0.000 0.551 24 G N -1.028 107.802 108.800 0.049 0.000 2.284 24 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.230 24 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.230 24 G C -0.128 174.794 174.900 0.036 0.000 1.021 24 G CA 0.401 45.523 45.100 0.037 0.000 0.619 24 G HN 0.565 nan 8.290 nan 0.000 0.510 25 Q N 1.637 121.461 119.800 0.040 0.000 2.295 25 Q HA 0.412 4.752 4.340 -0.000 0.000 0.259 25 Q C 0.202 176.261 176.000 0.099 0.000 0.976 25 Q CA -0.176 55.655 55.803 0.046 0.000 0.923 25 Q CB 0.351 29.101 28.738 0.021 0.000 1.185 25 Q HN 0.449 nan 8.270 nan 0.000 0.410 26 K N 3.477 123.922 120.400 0.074 0.000 2.202 26 K HA 0.331 4.651 4.320 -0.000 0.000 0.264 26 K C -0.477 176.219 176.600 0.160 0.000 1.010 26 K CA -0.055 56.269 56.287 0.062 0.000 0.940 26 K CB 0.562 33.059 32.500 -0.005 0.000 0.983 26 K HN 0.462 nan 8.250 nan 0.000 0.475 27 F N -2.045 117.867 119.950 -0.063 0.000 2.665 27 F HA 0.447 4.974 4.527 -0.000 0.000 0.308 27 F C -0.985 174.782 175.800 -0.055 0.000 1.112 27 F CA -0.969 56.988 58.000 -0.073 0.000 0.972 27 F CB 1.491 40.413 39.000 -0.129 0.000 1.295 27 F HN 0.500 nan 8.300 nan 0.000 0.440 28 T N 0.721 115.267 114.554 -0.012 0.000 2.906 28 T HA 0.866 5.216 4.350 -0.000 0.000 0.295 28 T C -1.148 173.608 174.700 0.092 0.000 1.061 28 T CA -0.748 61.309 62.100 -0.071 0.000 1.000 28 T CB 2.025 70.875 68.868 -0.030 0.000 1.103 28 T HN 0.830 nan 8.240 nan 0.000 0.486 29 I N 1.688 122.313 120.570 0.091 0.000 2.607 29 I HA 0.544 4.714 4.170 -0.000 0.000 0.290 29 I C -0.640 175.565 176.117 0.147 0.000 1.129 29 I CA -1.464 59.937 61.300 0.168 0.000 1.042 29 I CB 2.495 40.623 38.000 0.213 0.000 1.242 29 I HN 0.768 nan 8.210 nan 0.000 0.421 30 V N 2.463 122.463 119.914 0.143 0.000 2.628 30 V HA 1.039 5.159 4.120 -0.000 0.000 0.306 30 V C -0.321 175.784 176.094 0.018 0.000 1.045 30 V CA -0.284 62.041 62.300 0.043 0.000 0.905 30 V CB 1.460 33.341 31.823 0.097 0.000 0.997 30 V HN 0.916 nan 8.190 nan 0.000 0.436 31 A N 3.625 126.398 122.820 -0.079 0.000 2.606 31 A HA 0.953 5.273 4.320 -0.000 0.000 0.293 31 A C -1.271 176.264 177.584 -0.081 0.000 1.082 31 A CA -0.059 51.969 52.037 -0.015 0.000 0.685 31 A CB 2.070 21.114 19.000 0.074 0.000 1.284 31 A HN 1.538 nan 8.150 nan 0.000 0.408 32 D N -1.115 119.235 120.400 -0.082 0.000 2.639 32 D HA 0.759 5.399 4.640 -0.000 0.000 0.271 32 D C -0.158 175.896 176.300 -0.411 0.000 1.254 32 D CA 0.122 53.947 54.000 -0.292 0.000 0.810 32 D CB 1.170 41.835 40.800 -0.225 0.000 1.351 32 D HN 1.428 nan 8.370 nan 0.000 0.427 33 G N -1.045 107.163 108.800 -0.987 0.000 2.489 33 G HA2 0.597 4.557 3.960 -0.000 0.000 0.305 33 G HA3 0.597 4.557 3.960 -0.000 0.000 0.305 33 G C -1.491 173.080 174.900 -0.548 0.000 1.311 33 G CA -0.399 44.326 45.100 -0.626 0.000 0.813 33 G HN 1.236 nan 8.290 nan 0.000 0.480 34 S N -1.767 113.946 115.700 0.022 0.000 2.599 34 S HA 0.825 5.295 4.470 -0.000 0.000 0.287 34 S C -0.831 173.908 174.600 0.232 0.000 1.105 34 S CA -0.412 57.858 58.200 0.118 0.000 0.899 34 S CB 2.034 65.278 63.200 0.073 0.000 1.100 34 S HN 1.429 nan 8.310 nan 0.000 0.482 35 S N 1.307 117.015 115.700 0.014 0.000 2.746 35 S HA 0.370 4.840 4.470 -0.000 0.000 0.273 35 S C -0.709 174.005 174.600 0.190 0.000 1.172 35 S CA -0.755 57.428 58.200 -0.027 0.000 1.116 35 S CB 0.065 62.761 63.200 -0.840 0.000 1.057 35 S HN 0.607 nan 8.310 nan 0.000 0.483 36 K N 2.479 123.000 120.400 0.202 0.000 2.494 36 K HA 0.074 4.394 4.320 -0.000 0.000 0.273 36 K C -0.255 176.416 176.600 0.119 0.000 0.970 36 K CA 0.217 56.606 56.287 0.170 0.000 0.963 36 K CB 0.197 32.773 32.500 0.126 0.000 0.913 36 K HN 0.644 nan 8.250 nan 0.000 0.502 37 F N 3.946 123.824 119.950 -0.120 0.000 2.404 37 F HA 0.274 4.801 4.527 -0.000 0.000 0.339 37 F C -1.419 174.290 175.800 -0.152 0.000 1.105 37 F CA -1.809 55.985 58.000 -0.344 0.000 1.087 37 F CB 0.748 39.588 39.000 -0.267 0.000 1.143 37 F HN 0.446 nan 8.300 nan 0.000 0.491 38 P HA 0.138 nan 4.420 nan 0.000 0.275 38 P C -0.665 176.233 177.300 -0.672 0.000 1.270 38 P CA -0.076 62.203 63.100 -1.368 0.000 0.791 38 P CB 0.767 31.958 31.700 -0.848 0.000 1.089 39 H N -1.840 117.105 119.070 -0.208 0.000 3.348 39 H HA 0.360 4.916 4.556 -0.000 0.000 0.199 39 H C 1.115 176.510 175.328 0.112 0.000 1.596 39 H CA 0.327 56.383 56.048 0.014 0.000 1.703 39 H CB -0.390 29.428 29.762 0.093 0.000 1.296 39 H HN 0.741 nan 8.280 nan 0.000 0.970 40 G N 0.260 109.302 108.800 0.402 0.000 2.136 40 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.242 40 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.242 40 G C -0.311 174.825 174.900 0.393 0.000 0.989 40 G CA 0.569 45.911 45.100 0.403 0.000 0.682 40 G HN 0.670 nan 8.290 nan 0.000 0.522 41 D N -0.480 120.198 120.400 0.465 0.000 2.474 41 D HA 0.479 5.119 4.640 -0.000 0.000 0.234 41 D C -0.107 176.437 176.300 0.406 0.000 1.323 41 D CA -0.362 53.836 54.000 0.330 0.000 0.915 41 D CB -0.121 40.785 40.800 0.176 0.000 1.487 41 D HN 0.496 nan 8.370 nan 0.000 0.524 42 F N -0.025 119.998 119.950 0.121 0.000 2.650 42 F HA 0.630 5.157 4.527 -0.000 0.000 0.320 42 F C -0.665 175.216 175.800 0.134 0.000 1.091 42 F CA -1.032 57.048 58.000 0.132 0.000 0.962 42 F CB 1.471 40.554 39.000 0.139 0.000 1.363 42 F HN -0.141 nan 8.300 nan 0.000 0.482 43 N N 0.285 119.109 118.700 0.206 0.000 2.328 43 N HA 0.676 5.416 4.740 -0.000 0.000 0.299 43 N C -2.014 173.567 175.510 0.119 0.000 1.179 43 N CA -0.871 52.188 53.050 0.015 0.000 0.793 43 N CB 3.102 41.569 38.487 -0.035 0.000 1.366 43 N HN 0.541 nan 8.380 nan 0.000 0.493 44 V N 1.292 121.133 119.914 -0.121 0.000 2.925 44 V HA 0.396 4.516 4.120 -0.000 0.000 0.311 44 V C -1.493 174.334 176.094 -0.445 0.000 1.104 44 V CA -0.534 61.734 62.300 -0.053 0.000 0.954 44 V CB 2.110 34.105 31.823 0.286 0.000 1.022 44 V HN 0.711 nan 8.190 nan 0.000 0.427 45 H N 4.830 123.885 119.070 -0.025 0.000 2.800 45 H HA 0.738 5.294 4.556 0.000 0.000 0.322 45 H C -0.255 174.962 175.328 -0.184 0.000 0.979 45 H CA -0.073 55.897 56.048 -0.129 0.000 1.277 45 H CB 1.808 31.590 29.762 0.032 0.000 1.484 45 H HN 0.850 nan 8.280 nan 0.000 0.512 46 A N 2.952 125.611 122.820 -0.267 0.000 2.365 46 A HA 0.588 4.908 4.320 -0.000 0.000 0.318 46 A C -0.725 176.735 177.584 -0.207 0.000 1.091 46 A CA -0.789 51.178 52.037 -0.117 0.000 0.763 46 A CB 2.023 21.061 19.000 0.062 0.000 1.248 46 A HN 0.434 nan 8.150 nan 0.000 0.442 47 V N 2.347 122.313 119.914 0.086 0.000 2.638 47 V HA 0.508 4.628 4.120 -0.000 0.000 0.306 47 V C -0.364 175.935 176.094 0.343 0.000 1.052 47 V CA -0.692 61.730 62.300 0.203 0.000 0.885 47 V CB 1.181 33.147 31.823 0.238 0.000 0.999 47 V HN 1.388 nan 8.190 nan 0.000 0.424 48 C N 6.162 125.735 119.300 0.455 0.000 2.492 48 C HA 0.379 4.839 4.460 -0.000 0.000 0.362 48 C C 1.435 176.553 174.990 0.214 0.000 1.207 48 C CA -0.016 59.195 59.018 0.322 0.000 1.626 48 C CB -1.103 26.800 27.740 0.271 0.000 2.239 48 C HN 1.041 nan 8.230 nan 0.000 0.547 49 E N 2.043 122.348 120.200 0.176 0.000 2.338 49 E HA -0.127 4.223 4.350 -0.000 0.000 0.197 49 E C 1.894 178.558 176.600 0.106 0.000 1.007 49 E CA 1.540 58.021 56.400 0.134 0.000 0.849 49 E CB 0.153 29.925 29.700 0.121 0.000 0.774 49 E HN 0.974 nan 8.360 nan 0.000 0.506 50 T N -2.429 112.190 114.554 0.109 0.000 3.129 50 T HA 0.353 4.703 4.350 -0.000 0.000 0.251 50 T C 0.912 175.657 174.700 0.074 0.000 1.117 50 T CA 0.222 62.372 62.100 0.085 0.000 1.034 50 T CB 0.537 69.461 68.868 0.093 0.000 0.968 50 T HN 0.264 nan 8.240 nan 0.000 0.526 51 G N 1.411 110.264 108.800 0.089 0.000 2.395 51 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.201 51 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.201 51 G C -0.928 174.026 174.900 0.089 0.000 1.206 51 G CA -0.479 44.668 45.100 0.079 0.000 1.210 51 G HN 0.562 nan 8.290 nan 0.000 0.557 52 K N 0.733 121.170 120.400 0.060 0.000 2.383 52 K HA 0.433 4.753 4.320 -0.000 0.000 0.286 52 K C 0.402 176.988 176.600 -0.025 0.000 1.051 52 K CA -0.652 55.668 56.287 0.056 0.000 0.974 52 K CB 0.498 33.020 32.500 0.036 0.000 0.968 52 K HN 0.604 nan 8.250 nan 0.000 0.475 53 L N 7.989 129.172 121.223 -0.067 0.000 2.578 53 L HA 0.004 4.344 4.340 -0.000 0.000 0.279 53 L C -1.781 174.879 176.870 -0.350 0.000 1.227 53 L CA -0.610 54.011 54.840 -0.366 0.000 0.900 53 L CB 0.505 42.081 42.059 -0.806 0.000 1.144 53 L HN 0.638 nan 8.230 nan 0.000 0.496 54 P HA 0.068 nan 4.420 nan 0.000 0.255 54 P C -0.740 176.333 177.300 -0.378 0.000 1.427 54 P CA 0.256 63.164 63.100 -0.321 0.000 0.863 54 P CB -0.255 31.278 31.700 -0.277 0.000 1.444 55 M N -4.578 114.743 119.600 -0.464 0.000 2.790 55 M HA 0.384 4.864 4.480 -0.000 0.000 0.272 55 M C -0.740 175.319 176.300 -0.401 0.000 1.168 55 M CA -1.034 54.009 55.300 -0.429 0.000 0.829 55 M CB 1.601 33.864 32.600 -0.562 0.000 1.675 55 M HN -0.360 nan 8.290 nan 0.000 0.505 56 S N 0.043 115.570 115.700 -0.287 0.000 2.573 56 S HA 0.031 4.501 4.470 -0.000 0.000 0.297 56 S C 0.135 174.604 174.600 -0.219 0.000 1.280 56 S CA 0.360 58.448 58.200 -0.186 0.000 1.061 56 S CB 0.169 63.265 63.200 -0.175 0.000 0.812 56 S HN 0.714 nan 8.310 nan 0.000 0.500 57 W N 3.901 125.111 121.300 -0.151 0.000 2.402 57 W HA -0.003 4.657 4.660 -0.000 0.000 0.286 57 W C 2.224 178.684 176.519 -0.097 0.000 1.221 57 W CA 0.481 57.756 57.345 -0.117 0.000 1.257 57 W CB -0.113 29.305 29.460 -0.070 0.000 1.120 57 W HN 0.649 nan 8.180 nan 0.000 0.551 58 K N -0.141 120.318 120.400 0.098 0.000 2.030 58 K HA -0.225 4.095 4.320 -0.000 0.000 0.222 58 K C -0.523 176.067 176.600 -0.018 0.000 1.056 58 K CA 1.852 58.152 56.287 0.022 0.000 0.957 58 K CB -2.524 29.862 32.500 -0.191 0.000 0.727 58 K HN 0.139 nan 8.250 nan 0.000 0.452 59 P HA -0.092 nan 4.420 nan 0.000 0.226 59 P C 1.268 178.711 177.300 0.239 0.000 1.146 59 P CA 0.956 64.052 63.100 -0.007 0.000 0.773 59 P CB -0.219 31.331 31.700 -0.249 0.000 0.772 60 I N -3.905 116.721 120.570 0.092 0.000 3.956 60 I HA 0.021 4.191 4.170 -0.000 0.000 0.333 60 I C 1.871 178.023 176.117 0.059 0.000 1.302 60 I CA -0.056 61.249 61.300 0.009 0.000 1.122 60 I CB -0.772 37.220 38.000 -0.013 0.000 1.013 60 I HN -0.060 nan 8.210 nan 0.000 0.405 61 C N 1.820 121.249 119.300 0.216 0.000 2.403 61 C HA -0.225 4.235 4.460 -0.000 0.000 0.277 61 C C 2.898 178.019 174.990 0.218 0.000 1.248 61 C CA 1.500 60.661 59.018 0.238 0.000 1.762 61 C CB -2.057 25.867 27.740 0.307 0.000 2.014 61 C HN 0.761 nan 8.230 nan 0.000 0.486 62 H N 0.661 119.910 119.070 0.298 0.000 2.551 62 H HA 0.191 4.747 4.556 0.000 0.000 0.266 62 H C 1.762 177.298 175.328 0.346 0.000 0.977 62 H CA 0.911 57.140 56.048 0.302 0.000 1.163 62 H CB -0.472 29.532 29.762 0.403 0.000 1.381 62 H HN 0.511 nan 8.280 nan 0.000 0.581 63 L N 1.100 122.265 121.223 -0.098 0.000 2.354 63 L HA 0.192 4.532 4.340 -0.000 0.000 0.212 63 L C 1.477 178.461 176.870 0.191 0.000 1.091 63 L CA 0.228 55.120 54.840 0.087 0.000 0.828 63 L CB 0.200 42.226 42.059 -0.055 0.000 0.973 63 L HN 0.251 nan 8.230 nan 0.000 0.461 69 P HA -0.183 nan 4.420 nan 0.000 0.216 69 P C 1.056 178.150 177.300 -0.343 0.000 1.150 69 P CA 1.101 63.934 63.100 -0.445 0.000 0.843 69 P CB -0.081 31.418 31.700 -0.335 0.000 0.787 70 F N -4.000 115.778 119.950 -0.287 0.000 2.641 70 F HA 0.076 4.603 4.527 -0.000 0.000 0.298 70 F C 1.114 176.593 175.800 -0.536 0.000 1.146 70 F CA 0.319 58.031 58.000 -0.480 0.000 1.464 70 F CB -1.702 36.959 39.000 -0.564 0.000 1.101 70 F HN -0.186 nan 8.300 nan 0.000 0.585 71 F N 1.369 121.181 119.950 -0.230 0.000 2.684 71 F HA 0.577 5.104 4.527 -0.000 0.000 0.298 71 F C 0.878 176.648 175.800 -0.051 0.000 1.120 71 F CA -1.670 56.100 58.000 -0.384 0.000 1.332 71 F CB -0.780 37.514 39.000 -1.177 0.000 0.986 71 F HN -0.003 nan 8.300 nan 0.000 0.524 72 A N 0.783 123.811 122.820 0.347 0.000 2.290 72 A HA 0.536 4.856 4.320 -0.000 0.000 0.310 72 A C 0.401 178.312 177.584 0.545 0.000 1.202 72 A CA -0.722 51.569 52.037 0.423 0.000 0.837 72 A CB 0.436 19.626 19.000 0.316 0.000 1.139 72 A HN 0.287 nan 8.150 nan 0.000 0.509 73 R N 2.480 123.222 120.500 0.404 0.000 2.343 73 R HA 0.266 4.606 4.340 -0.000 0.000 0.326 73 R C -1.315 175.199 176.300 0.357 0.000 1.055 73 R CA 0.113 56.418 56.100 0.342 0.000 0.961 73 R CB -0.002 30.412 30.300 0.191 0.000 0.978 73 R HN 0.690 nan 8.270 nan 0.000 0.443 74 Y N 5.298 125.695 120.300 0.162 0.000 2.354 74 Y HA 0.346 4.896 4.550 0.000 0.000 0.322 74 Y C -1.354 174.586 175.900 0.065 0.000 1.253 74 Y CA -2.153 55.989 58.100 0.070 0.000 1.272 74 Y CB 0.634 39.105 38.460 0.020 0.000 1.255 74 Y HN 0.617 nan 8.280 nan 0.000 0.500 75 P HA 0.171 nan 4.420 nan 0.000 0.293 75 P C -0.297 177.065 177.300 0.103 0.000 1.304 75 P CA -0.209 62.947 63.100 0.093 0.000 0.767 75 P CB 1.296 33.024 31.700 0.046 0.000 1.247 76 D N -0.141 120.299 120.400 0.068 0.000 2.077 76 D HA -0.088 4.552 4.640 -0.000 0.000 0.196 76 D C 2.225 178.549 176.300 0.040 0.000 0.986 76 D CA 1.972 56.007 54.000 0.058 0.000 0.829 76 D CB -1.214 39.612 40.800 0.043 0.000 0.983 76 D HN 0.587 nan 8.370 nan 0.000 0.453 77 G N 1.269 110.081 108.800 0.020 0.000 2.574 77 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.220 77 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.220 77 G C 0.888 175.776 174.900 -0.019 0.000 1.173 77 G CA 0.711 45.810 45.100 -0.003 0.000 0.772 77 G HN 0.285 nan 8.290 nan 0.000 0.585 78 I N 0.323 120.878 120.570 -0.026 0.000 2.532 78 I HA 0.304 4.474 4.170 -0.000 0.000 0.292 78 I C 0.340 176.480 176.117 0.040 0.000 1.014 78 I CA -0.394 60.862 61.300 -0.074 0.000 1.340 78 I CB 1.849 39.705 38.000 -0.240 0.000 1.422 78 I HN -0.012 nan 8.210 nan 0.000 0.528 79 S N 3.367 119.052 115.700 -0.025 0.000 2.525 79 S HA 0.158 4.628 4.470 -0.000 0.000 0.278 79 S C 0.008 174.522 174.600 -0.143 0.000 1.234 79 S CA -0.472 57.710 58.200 -0.030 0.000 1.058 79 S CB 0.182 63.369 63.200 -0.022 0.000 0.983 79 S HN 0.506 nan 8.310 nan 0.000 0.495 80 H N 5.907 124.734 119.070 -0.405 0.000 2.745 80 H HA 0.131 4.687 4.556 0.000 0.000 0.235 80 H C 0.873 175.957 175.328 -0.408 0.000 1.815 80 H CA -0.515 55.029 56.048 -0.840 0.000 1.321 80 H CB -0.788 28.498 29.762 -0.795 0.000 1.716 80 H HN 0.832 nan 8.280 nan 0.000 0.546 81 F N 2.814 122.641 119.950 -0.205 0.000 2.111 81 F HA -0.384 4.143 4.527 -0.000 0.000 0.300 81 F C 2.114 177.854 175.800 -0.100 0.000 1.088 81 F CA 2.128 60.057 58.000 -0.119 0.000 1.243 81 F CB -0.074 38.887 39.000 -0.065 0.000 0.996 81 F HN 0.508 nan 8.300 nan 0.000 0.483 82 A N -0.346 122.618 122.820 0.241 0.000 1.940 82 A HA -0.258 4.062 4.320 -0.000 0.000 0.219 82 A C 2.112 179.610 177.584 -0.143 0.000 1.176 82 A CA 2.034 54.140 52.037 0.115 0.000 0.631 82 A CB -0.750 18.357 19.000 0.179 0.000 0.814 82 A HN 0.676 nan 8.150 nan 0.000 0.446 83 Q N -1.457 118.165 119.800 -0.297 0.000 2.061 83 Q HA -0.118 4.222 4.340 -0.000 0.000 0.195 83 Q C 2.015 177.907 176.000 -0.179 0.000 0.967 83 Q CA 1.057 56.577 55.803 -0.471 0.000 0.829 83 Q CB -0.193 27.958 28.738 -0.979 0.000 0.900 83 Q HN 0.549 nan 8.270 nan 0.000 0.450 84 E N 0.472 120.511 120.200 -0.268 0.000 2.208 84 E HA -0.221 4.129 4.350 -0.000 0.000 0.202 84 E C 1.788 178.147 176.600 -0.402 0.000 1.014 84 E CA 0.970 57.192 56.400 -0.297 0.000 0.819 84 E CB -0.445 29.026 29.700 -0.380 0.000 0.735 84 E HN 0.315 nan 8.360 nan 0.000 0.469 85 C N 0.025 119.005 119.300 -0.532 0.000 2.419 85 C HA -0.079 4.381 4.460 -0.000 0.000 0.283 85 C C 0.675 175.586 174.990 -0.132 0.000 1.373 85 C CA -0.157 58.611 59.018 -0.417 0.000 1.781 85 C CB -1.251 26.194 27.740 -0.492 0.000 1.886 85 C HN 0.112 nan 8.230 nan 0.000 0.520 86 F N 1.254 121.261 119.950 0.096 0.000 2.377 86 F HA 0.339 4.866 4.527 -0.000 0.000 0.328 86 F C -0.753 175.111 175.800 0.107 0.000 1.094 86 F CA -2.266 55.811 58.000 0.129 0.000 1.093 86 F CB -0.037 39.046 39.000 0.137 0.000 1.214 86 F HN -0.084 nan 8.300 nan 0.000 0.518 87 P HA -0.041 nan 4.420 nan 0.000 0.231 87 P C 0.442 177.931 177.300 0.314 0.000 1.168 87 P CA 0.856 64.150 63.100 0.324 0.000 0.779 87 P CB 0.191 31.982 31.700 0.152 0.000 0.844 88 E N 0.454 120.796 120.200 0.236 0.000 2.501 88 E HA 0.120 4.470 4.350 -0.000 0.000 0.203 88 E C 1.394 177.992 176.600 -0.004 0.000 1.072 88 E CA 0.858 57.299 56.400 0.068 0.000 0.885 88 E CB -1.052 28.594 29.700 -0.090 0.000 0.813 88 E HN 0.333 nan 8.360 nan 0.000 0.556 89 G N 0.522 109.373 108.800 0.086 0.000 2.752 89 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.234 89 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.234 89 G C -0.663 174.105 174.900 -0.220 0.000 1.367 89 G CA -0.202 44.867 45.100 -0.052 0.000 0.879 89 G HN 0.454 nan 8.290 nan 0.000 0.563 90 L N -3.416 117.766 121.223 -0.068 0.000 2.622 90 L HA 0.920 5.260 4.340 -0.000 0.000 0.258 90 L C -0.228 176.750 176.870 0.181 0.000 0.996 90 L CA -0.242 54.607 54.840 0.015 0.000 0.858 90 L CB 0.976 43.033 42.059 -0.002 0.000 1.449 90 L HN 1.467 nan 8.230 nan 0.000 0.411 91 S N 0.815 116.610 115.700 0.157 0.000 2.690 91 S HA 0.912 5.382 4.470 -0.000 0.000 0.291 91 S C -0.544 174.168 174.600 0.186 0.000 1.138 91 S CA -0.594 57.707 58.200 0.169 0.000 1.013 91 S CB 0.930 64.228 63.200 0.164 0.000 1.053 91 S HN 0.577 nan 8.310 nan 0.000 0.539 92 I N 2.517 123.183 120.570 0.161 0.000 2.548 92 I HA 0.287 4.457 4.170 -0.000 0.000 0.287 92 I C -1.611 174.592 176.117 0.143 0.000 1.103 92 I CA -0.628 60.736 61.300 0.107 0.000 1.049 92 I CB 2.171 40.183 38.000 0.020 0.000 1.232 92 I HN 0.485 nan 8.210 nan 0.000 0.429 93 D N 6.419 126.880 120.400 0.101 0.000 2.392 93 D HA 0.393 5.033 4.640 -0.000 0.000 0.228 93 D C -0.326 175.962 176.300 -0.020 0.000 1.074 93 D CA -0.182 53.887 54.000 0.116 0.000 0.838 93 D CB 1.547 42.404 40.800 0.095 0.000 1.067 93 D HN 0.278 nan 8.370 nan 0.000 0.511 94 R N 1.302 121.797 120.500 -0.008 0.000 2.828 94 R HA 0.771 5.111 4.340 -0.000 0.000 0.264 94 R C -0.828 175.406 176.300 -0.109 0.000 1.022 94 R CA -0.497 55.508 56.100 -0.159 0.000 1.021 94 R CB 1.879 32.081 30.300 -0.164 0.000 1.163 94 R HN 0.321 nan 8.270 nan 0.000 0.494 95 T N 1.120 115.526 114.554 -0.247 0.000 2.956 95 T HA 0.429 4.779 4.350 -0.000 0.000 0.312 95 T C -1.782 172.781 174.700 -0.230 0.000 1.151 95 T CA -0.388 61.627 62.100 -0.141 0.000 1.024 95 T CB 1.427 70.231 68.868 -0.107 0.000 1.140 95 T HN 0.212 nan 8.240 nan 0.000 0.473 96 V N 4.803 124.662 119.914 -0.091 0.000 2.509 96 V HA 0.519 4.639 4.120 -0.000 0.000 0.289 96 V C -0.072 175.965 176.094 -0.095 0.000 1.026 96 V CA -0.922 61.285 62.300 -0.155 0.000 0.872 96 V CB 1.532 33.252 31.823 -0.172 0.000 1.017 96 V HN 0.751 nan 8.190 nan 0.000 0.436 97 R N 4.437 124.870 120.500 -0.112 0.000 2.221 97 R HA 0.516 4.856 4.340 -0.000 0.000 0.327 97 R C -1.604 174.651 176.300 -0.076 0.000 1.033 97 R CA -0.327 55.749 56.100 -0.039 0.000 0.887 97 R CB 0.728 31.010 30.300 -0.030 0.000 1.057 97 R HN 0.448 nan 8.270 nan 0.000 0.455 98 F N 2.624 122.610 119.950 0.059 0.000 2.410 98 F HA 0.221 4.748 4.527 0.000 0.000 0.349 98 F C 0.628 176.465 175.800 0.061 0.000 1.117 98 F CA -0.472 57.585 58.000 0.094 0.000 1.104 98 F CB 1.448 40.465 39.000 0.028 0.000 1.122 98 F HN 0.432 nan 8.300 nan 0.000 0.483 99 E N 2.667 123.042 120.200 0.291 0.000 2.491 99 E HA -0.094 4.256 4.350 -0.000 0.000 0.250 99 E C 0.243 176.920 176.600 0.128 0.000 1.061 99 E CA 0.371 56.885 56.400 0.191 0.000 0.942 99 E CB -0.072 29.757 29.700 0.214 0.000 0.957 99 E HN 0.618 nan 8.360 nan 0.000 0.480 100 N N 2.416 121.155 118.700 0.065 0.000 2.869 100 N HA -0.161 4.579 4.740 -0.000 0.000 0.249 100 N C -1.402 174.111 175.510 0.005 0.000 1.104 100 N CA 1.199 54.268 53.050 0.032 0.000 0.760 100 N CB -0.501 38.011 38.487 0.042 0.000 1.108 100 N HN 0.604 nan 8.380 nan 0.000 0.555 101 D N -2.497 117.886 120.400 -0.028 0.000 2.921 101 D HA 0.577 5.217 4.640 -0.000 0.000 0.329 101 D C 0.543 176.642 176.300 -0.335 0.000 1.293 101 D CA 0.310 54.222 54.000 -0.146 0.000 0.964 101 D CB 0.316 41.039 40.800 -0.129 0.000 1.435 101 D HN 0.100 nan 8.370 nan 0.000 0.548 102 G N -0.834 107.440 108.800 -0.876 0.000 2.651 102 G HA2 0.490 4.450 3.960 -0.000 0.000 0.260 102 G HA3 0.490 4.450 3.960 -0.000 0.000 0.260 102 G C -0.170 174.153 174.900 -0.961 0.000 1.216 102 G CA 0.334 44.705 45.100 -1.215 0.000 0.913 102 G HN 0.474 nan 8.290 nan 0.000 0.535 103 T N -2.120 112.253 114.554 -0.302 0.000 2.916 103 T HA 0.640 4.990 4.350 -0.000 0.000 0.292 103 T C -0.272 174.699 174.700 0.451 0.000 1.055 103 T CA -0.887 61.309 62.100 0.159 0.000 1.009 103 T CB 1.749 70.667 68.868 0.084 0.000 1.118 103 T HN 0.894 nan 8.240 nan 0.000 0.497 104 M N 1.386 121.264 119.600 0.464 0.000 2.053 104 M HA 0.506 4.986 4.480 -0.000 0.000 0.297 104 M C -1.179 175.285 176.300 0.274 0.000 0.921 104 M CA -0.613 54.941 55.300 0.423 0.000 0.918 104 M CB 1.556 34.466 32.600 0.517 0.000 1.499 104 M HN 0.480 nan 8.290 nan 0.000 0.422 105 T N 2.613 117.289 114.554 0.204 0.000 2.882 105 T HA 0.643 4.993 4.350 -0.000 0.000 0.287 105 T C -0.019 174.787 174.700 0.176 0.000 0.992 105 T CA -0.476 61.715 62.100 0.152 0.000 1.076 105 T CB 1.229 70.160 68.868 0.106 0.000 0.961 105 T HN 0.818 nan 8.240 nan 0.000 0.490 106 S N 1.693 117.516 115.700 0.204 0.000 2.546 106 S HA 0.467 4.937 4.470 -0.000 0.000 0.274 106 S C -1.401 173.402 174.600 0.338 0.000 1.121 106 S CA -1.012 57.337 58.200 0.248 0.000 0.887 106 S CB 1.636 65.039 63.200 0.338 0.000 1.094 106 S HN 0.850 nan 8.310 nan 0.000 0.474 107 H N 1.520 120.691 119.070 0.167 0.000 2.505 107 H HA 0.490 5.046 4.556 -0.000 0.000 0.338 107 H C -1.194 174.247 175.328 0.189 0.000 1.057 107 H CA -0.385 55.784 56.048 0.202 0.000 1.202 107 H CB 0.910 30.727 29.762 0.093 0.000 1.466 107 H HN 0.781 nan 8.280 nan 0.000 0.499 108 H N 2.154 121.021 119.070 -0.337 0.000 2.573 108 H HA 0.346 4.902 4.556 0.000 0.000 0.351 108 H C -0.478 174.614 175.328 -0.394 0.000 1.163 108 H CA -0.423 55.469 56.048 -0.260 0.000 1.205 108 H CB 2.053 31.870 29.762 0.092 0.000 1.605 108 H HN 0.463 nan 8.280 nan 0.000 0.525 109 T N 2.764 117.162 114.554 -0.260 0.000 2.965 109 T HA 0.285 4.635 4.350 -0.000 0.000 0.306 109 T C -1.356 173.241 174.700 -0.171 0.000 0.991 109 T CA -0.595 61.422 62.100 -0.138 0.000 1.001 109 T CB -0.056 68.750 68.868 -0.103 0.000 0.984 109 T HN 0.377 nan 8.240 nan 0.000 0.446 110 Y N 2.609 123.010 120.300 0.169 0.000 2.478 110 Y HA 0.432 4.982 4.550 0.000 0.000 0.329 110 Y C 0.551 176.603 175.900 0.253 0.000 0.967 110 Y CA -0.999 57.256 58.100 0.258 0.000 1.255 110 Y CB 0.913 39.611 38.460 0.396 0.000 1.103 110 Y HN 0.369 nan 8.280 nan 0.000 0.497 111 E N 3.885 124.249 120.200 0.273 0.000 2.175 111 E HA 0.223 4.573 4.350 -0.000 0.000 0.278 111 E C -0.758 175.911 176.600 0.114 0.000 0.969 111 E CA -0.721 55.800 56.400 0.203 0.000 0.796 111 E CB 2.417 32.187 29.700 0.117 0.000 1.104 111 E HN 0.469 nan 8.360 nan 0.000 0.395 112 L N 2.462 123.716 121.223 0.051 0.000 2.350 112 L HA 0.372 4.712 4.340 -0.000 0.000 0.275 112 L C -0.483 176.327 176.870 -0.101 0.000 1.099 112 L CA 0.121 54.842 54.840 -0.199 0.000 0.808 112 L CB 1.142 42.968 42.059 -0.389 0.000 1.149 112 L HN 0.390 nan 8.230 nan 0.000 0.442 113 D N 2.751 123.077 120.400 -0.124 0.000 2.739 113 D HA 0.233 4.873 4.640 -0.000 0.000 0.335 113 D C 0.375 176.623 176.300 -0.087 0.000 1.216 113 D CA 0.014 53.974 54.000 -0.065 0.000 0.808 113 D CB 0.367 41.158 40.800 -0.016 0.000 1.121 113 D HN 0.761 nan 8.370 nan 0.000 0.499 114 D N -0.554 119.776 120.400 -0.117 0.000 4.426 114 D HA -0.255 4.385 4.640 -0.000 0.000 0.191 114 D C 0.988 177.195 176.300 -0.156 0.000 0.908 114 D CA 2.440 56.371 54.000 -0.115 0.000 2.019 114 D CB -0.861 39.897 40.800 -0.069 0.000 1.119 114 D HN 0.342 nan 8.370 nan 0.000 0.419 115 T N -1.033 113.452 114.554 -0.115 0.000 2.990 115 T HA 0.280 4.630 4.350 -0.000 0.000 0.250 115 T C 0.309 174.959 174.700 -0.084 0.000 1.041 115 T CA 0.581 62.615 62.100 -0.110 0.000 1.010 115 T CB 0.479 69.312 68.868 -0.059 0.000 1.003 115 T HN 0.469 nan 8.240 nan 0.000 0.499 116 C N 2.862 122.124 119.300 -0.064 0.000 2.298 116 C HA 0.802 5.262 4.460 -0.000 0.000 0.323 116 C C 0.059 175.036 174.990 -0.021 0.000 1.284 116 C CA -1.037 57.985 59.018 0.006 0.000 1.577 116 C CB -0.228 27.530 27.740 0.030 0.000 2.249 116 C HN 0.264 nan 8.230 nan 0.000 0.497 117 V N 8.322 128.258 119.914 0.037 0.000 2.407 117 V HA 0.714 4.834 4.120 -0.000 0.000 0.278 117 V C -0.526 175.678 176.094 0.183 0.000 1.037 117 V CA 0.084 62.359 62.300 -0.040 0.000 0.900 117 V CB 1.519 33.120 31.823 -0.370 0.000 0.983 117 V HN 0.752 nan 8.190 nan 0.000 0.459 118 V N 7.012 127.021 119.914 0.158 0.000 2.417 118 V HA 0.645 4.765 4.120 -0.000 0.000 0.291 118 V C 0.123 176.315 176.094 0.163 0.000 1.024 118 V CA -0.000 62.419 62.300 0.199 0.000 0.861 118 V CB 1.823 33.759 31.823 0.188 0.000 0.985 118 V HN 1.109 nan 8.190 nan 0.000 0.436 119 S N 5.503 121.268 115.700 0.108 0.000 2.482 119 S HA 0.776 5.246 4.470 -0.000 0.000 0.303 119 S C -0.695 173.880 174.600 -0.043 0.000 1.091 119 S CA -1.012 57.090 58.200 -0.162 0.000 1.057 119 S CB 1.866 64.725 63.200 -0.568 0.000 1.031 119 S HN 0.663 nan 8.310 nan 0.000 0.485 120 R N 1.818 122.258 120.500 -0.101 0.000 2.437 120 R HA 0.660 5.000 4.340 -0.000 0.000 0.310 120 R C -1.025 175.185 176.300 -0.151 0.000 0.955 120 R CA -0.507 55.578 56.100 -0.025 0.000 0.851 120 R CB 1.518 31.823 30.300 0.007 0.000 1.161 120 R HN 0.677 nan 8.270 nan 0.000 0.446 121 I N 1.566 122.052 120.570 -0.139 0.000 2.533 121 I HA 0.302 4.472 4.170 -0.000 0.000 0.290 121 I C -0.410 175.629 176.117 -0.131 0.000 1.056 121 I CA -0.776 60.380 61.300 -0.240 0.000 1.057 121 I CB 2.626 40.380 38.000 -0.410 0.000 1.240 121 I HN 0.464 nan 8.210 nan 0.000 0.423 122 T N 5.169 119.678 114.554 -0.074 0.000 2.771 122 T HA 0.474 4.824 4.350 -0.000 0.000 0.281 122 T C -0.617 174.072 174.700 -0.018 0.000 0.982 122 T CA -0.543 61.532 62.100 -0.042 0.000 0.978 122 T CB 2.012 70.891 68.868 0.018 0.000 0.930 122 T HN 0.316 nan 8.240 nan 0.000 0.447 123 V N 4.416 124.300 119.914 -0.050 0.000 2.577 123 V HA 0.476 4.596 4.120 -0.000 0.000 0.303 123 V C -1.054 175.061 176.094 0.036 0.000 1.042 123 V CA -0.878 61.439 62.300 0.028 0.000 0.872 123 V CB 1.595 33.453 31.823 0.057 0.000 0.998 123 V HN 0.946 nan 8.190 nan 0.000 0.423 124 N N 5.100 123.857 118.700 0.095 0.000 2.421 124 N HA 0.523 5.263 4.740 -0.000 0.000 0.285 124 N C -1.160 174.459 175.510 0.181 0.000 1.027 124 N CA -0.606 52.511 53.050 0.111 0.000 0.918 124 N CB 1.432 39.977 38.487 0.098 0.000 1.152 124 N HN 0.614 nan 8.380 nan 0.000 0.485 125 C N 2.059 121.461 119.300 0.170 0.000 2.492 125 C HA 0.364 4.824 4.460 -0.000 0.000 0.284 125 C C -0.686 174.490 174.990 0.311 0.000 1.082 125 C CA -1.134 58.006 59.018 0.204 0.000 1.555 125 C CB -1.079 26.525 27.740 -0.227 0.000 1.798 125 C HN 0.641 nan 8.230 nan 0.000 0.413 126 D N 0.522 121.176 120.400 0.423 0.000 2.228 126 D HA 0.542 5.182 4.640 -0.000 0.000 0.247 126 D C 0.962 177.445 176.300 0.305 0.000 0.995 126 D CA 0.321 54.503 54.000 0.303 0.000 0.903 126 D CB 1.738 42.639 40.800 0.169 0.000 1.205 126 D HN 0.768 nan 8.370 nan 0.000 0.459 127 G N 0.711 109.633 108.800 0.203 0.000 2.198 127 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.260 127 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.260 127 G C -0.058 174.862 174.900 0.034 0.000 1.025 127 G CA -0.198 44.954 45.100 0.086 0.000 0.769 127 G HN 0.367 nan 8.290 nan 0.000 0.507 128 F N 0.359 120.314 119.950 0.009 0.000 2.418 128 F HA 0.385 4.912 4.527 -0.000 0.000 0.341 128 F C 1.160 176.946 175.800 -0.023 0.000 1.120 128 F CA -0.382 57.608 58.000 -0.017 0.000 1.232 128 F CB 0.812 39.777 39.000 -0.059 0.000 1.175 128 F HN -0.010 nan 8.300 nan 0.000 0.569 129 Q N 4.586 124.442 119.800 0.093 0.000 2.307 129 Q HA 0.131 4.471 4.340 -0.000 0.000 0.259 129 Q C -1.699 174.334 176.000 0.055 0.000 0.998 129 Q CA -1.692 54.140 55.803 0.049 0.000 0.923 129 Q CB 1.064 29.811 28.738 0.015 0.000 1.196 129 Q HN 0.329 nan 8.270 nan 0.000 0.416 130 P HA -0.115 nan 4.420 nan 0.000 0.221 130 P C 0.108 177.413 177.300 0.008 0.000 1.145 130 P CA 1.209 64.320 63.100 0.019 0.000 0.795 130 P CB 0.502 32.211 31.700 0.014 0.000 0.775 131 D N -1.869 118.537 120.400 0.011 0.000 2.398 131 D HA 0.133 4.773 4.640 -0.000 0.000 0.210 131 D C 1.223 177.528 176.300 0.008 0.000 1.094 131 D CA 0.181 54.186 54.000 0.007 0.000 0.839 131 D CB 0.052 40.856 40.800 0.008 0.000 0.963 131 D HN 0.039 nan 8.370 nan 0.000 0.506 132 G N 1.939 110.746 108.800 0.012 0.000 2.569 132 G HA2 0.189 4.149 3.960 -0.000 0.000 0.249 132 G HA3 0.189 4.149 3.960 -0.000 0.000 0.249 132 G C -1.368 173.532 174.900 -0.000 0.000 1.216 132 G CA -0.847 44.259 45.100 0.011 0.000 0.845 132 G HN -0.112 nan 8.290 nan 0.000 0.568 133 P HA -0.086 nan 4.420 nan 0.000 0.228 133 P C 1.626 178.896 177.300 -0.049 0.000 1.151 133 P CA 0.768 63.862 63.100 -0.010 0.000 0.770 133 P CB 0.271 31.979 31.700 0.014 0.000 0.786 134 I N -0.949 119.581 120.570 -0.066 0.000 2.188 134 I HA -0.125 4.045 4.170 -0.000 0.000 0.237 134 I C 2.347 178.392 176.117 -0.119 0.000 1.073 134 I CA 1.164 62.387 61.300 -0.128 0.000 1.359 134 I CB -0.672 37.267 38.000 -0.101 0.000 1.083 134 I HN -0.131 nan 8.210 nan 0.000 0.412 135 M N 0.390 119.953 119.600 -0.062 0.000 2.460 135 M HA -0.081 4.399 4.480 -0.000 0.000 0.263 135 M C 1.543 177.801 176.300 -0.069 0.000 1.071 135 M CA 1.299 56.553 55.300 -0.078 0.000 1.096 135 M CB -0.988 31.596 32.600 -0.027 0.000 1.408 135 M HN 0.164 nan 8.290 nan 0.000 0.463 136 R N 0.028 120.498 120.500 -0.050 0.000 2.393 136 R HA 0.085 4.425 4.340 -0.000 0.000 0.244 136 R C -0.267 176.012 176.300 -0.035 0.000 0.920 136 R CA -0.064 56.015 56.100 -0.035 0.000 1.076 136 R CB -0.503 29.786 30.300 -0.017 0.000 1.119 136 R HN 0.212 nan 8.270 nan 0.000 0.524 137 D N 1.806 122.173 120.400 -0.056 0.000 2.803 137 D HA -0.185 4.455 4.640 -0.000 0.000 0.233 137 D C -0.180 176.111 176.300 -0.016 0.000 1.182 137 D CA 0.769 54.744 54.000 -0.042 0.000 0.726 137 D CB -0.680 40.106 40.800 -0.023 0.000 0.987 137 D HN 0.331 nan 8.370 nan 0.000 0.412 138 Q N -0.131 119.658 119.800 -0.018 0.000 2.155 138 Q HA 0.260 4.599 4.340 -0.000 0.000 0.220 138 Q C 0.101 176.114 176.000 0.020 0.000 0.819 138 Q CA -0.228 55.578 55.803 0.005 0.000 1.032 138 Q CB 0.718 29.460 28.738 0.008 0.000 1.151 138 Q HN 0.423 nan 8.270 nan 0.000 0.487 139 L N 0.306 121.536 121.223 0.010 0.000 2.289 139 L HA 0.300 4.640 4.340 -0.000 0.000 0.285 139 L C 0.817 177.733 176.870 0.077 0.000 1.049 139 L CA -0.371 54.499 54.840 0.050 0.000 0.804 139 L CB 1.223 43.272 42.059 -0.017 0.000 1.195 139 L HN -0.074 nan 8.230 nan 0.000 0.428 140 V N -0.258 119.720 119.914 0.107 0.000 3.307 140 V HA 0.194 4.314 4.120 -0.000 0.000 0.244 140 V C -0.010 176.154 176.094 0.116 0.000 1.196 140 V CA 0.648 63.003 62.300 0.092 0.000 1.132 140 V CB 0.386 32.250 31.823 0.068 0.000 0.875 140 V HN 0.703 nan 8.190 nan 0.000 0.468 141 D N -0.595 119.901 120.400 0.159 0.000 2.527 141 D HA 0.592 5.232 4.640 -0.000 0.000 0.233 141 D C -0.934 175.500 176.300 0.224 0.000 1.063 141 D CA -0.257 53.831 54.000 0.147 0.000 0.880 141 D CB 2.478 43.330 40.800 0.087 0.000 1.457 141 D HN 0.047 nan 8.370 nan 0.000 0.475 142 I N 2.244 122.901 120.570 0.145 0.000 2.354 142 I HA 0.211 4.381 4.170 -0.000 0.000 0.286 142 I C -0.462 175.612 176.117 -0.072 0.000 1.007 142 I CA -0.869 60.452 61.300 0.035 0.000 1.167 142 I CB 1.096 39.170 38.000 0.123 0.000 1.320 142 I HN 0.044 nan 8.210 nan 0.000 0.458 143 L N 9.059 130.184 121.223 -0.163 0.000 2.455 143 L HA 0.260 4.600 4.340 -0.000 0.000 0.272 143 L C -1.993 174.804 176.870 -0.120 0.000 1.174 143 L CA -1.088 53.680 54.840 -0.119 0.000 0.869 143 L CB -0.490 41.493 42.059 -0.126 0.000 1.130 143 L HN 0.323 nan 8.230 nan 0.000 0.474 144 P HA 0.132 nan 4.420 nan 0.000 0.268 144 P C -1.109 176.137 177.300 -0.090 0.000 1.205 144 P CA -0.097 62.956 63.100 -0.078 0.000 0.771 144 P CB 0.422 32.092 31.700 -0.050 0.000 0.858 145 N N 0.615 119.252 118.700 -0.104 0.000 2.525 145 N HA 0.229 4.969 4.740 -0.000 0.000 0.270 145 N C -1.034 174.421 175.510 -0.091 0.000 1.321 145 N CA -0.749 52.251 53.050 -0.084 0.000 0.797 145 N CB 1.604 40.043 38.487 -0.080 0.000 1.529 145 N HN 0.165 nan 8.380 nan 0.000 0.491 146 E N 1.225 121.404 120.200 -0.035 0.000 2.042 146 E HA 0.217 4.567 4.350 -0.000 0.000 0.260 146 E C -0.243 176.402 176.600 0.074 0.000 0.975 146 E CA -0.281 56.102 56.400 -0.029 0.000 0.799 146 E CB 0.564 30.228 29.700 -0.059 0.000 1.131 146 E HN 0.492 nan 8.360 nan 0.000 0.423 147 T N 2.138 116.677 114.554 -0.026 0.000 2.906 147 T HA 0.040 4.390 4.350 -0.000 0.000 0.320 147 T C 0.028 174.771 174.700 0.072 0.000 1.088 147 T CA 0.204 62.286 62.100 -0.031 0.000 1.120 147 T CB 0.253 69.008 68.868 -0.189 0.000 1.000 147 T HN 0.285 nan 8.240 nan 0.000 0.550 148 H N 1.506 120.478 119.070 -0.163 0.000 2.595 148 H HA 0.378 4.934 4.556 -0.000 0.000 0.313 148 H C -0.151 174.757 175.328 -0.701 0.000 1.023 148 H CA -0.648 55.198 56.048 -0.337 0.000 1.218 148 H CB 0.575 30.273 29.762 -0.106 0.000 1.403 148 H HN 0.296 nan 8.280 nan 0.000 0.477 149 M N 4.215 123.215 119.600 -1.000 0.000 2.180 149 M HA 0.323 4.803 4.480 -0.000 0.000 0.350 149 M C -1.093 174.569 176.300 -1.063 0.000 1.125 149 M CA -0.368 54.367 55.300 -0.943 0.000 1.031 149 M CB 0.162 32.032 32.600 -1.217 0.000 1.623 149 M HN 0.417 nan 8.290 nan 0.000 0.451 150 F N 3.213 123.023 119.950 -0.233 0.000 2.540 150 F HA 0.561 5.088 4.527 -0.000 0.000 0.317 150 F C -1.992 173.752 175.800 -0.094 0.000 1.104 150 F CA -2.199 55.718 58.000 -0.140 0.000 0.913 150 F CB 1.151 40.110 39.000 -0.069 0.000 1.170 150 F HN 0.378 nan 8.300 nan 0.000 0.450 151 P HA -0.019 nan 4.420 nan 0.000 0.270 151 P C -0.820 176.556 177.300 0.126 0.000 1.216 151 P CA 0.514 63.655 63.100 0.068 0.000 0.788 151 P CB 0.301 32.033 31.700 0.054 0.000 0.883 152 H N 0.459 119.510 119.070 -0.032 0.000 3.288 152 H HA 0.323 4.879 4.556 -0.000 0.000 0.337 152 H C 0.257 175.579 175.328 -0.010 0.000 1.363 152 H CA 0.629 56.660 56.048 -0.029 0.000 1.641 152 H CB 0.347 30.079 29.762 -0.050 0.000 2.077 152 H HN 0.753 nan 8.280 nan 0.000 0.522 153 G N 4.927 113.683 108.800 -0.073 0.000 2.806 153 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.236 153 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.236 153 G C -1.796 173.142 174.900 0.063 0.000 1.387 153 G CA -0.213 44.890 45.100 0.004 0.000 0.884 153 G HN 0.451 nan 8.290 nan 0.000 0.560 154 P HA -0.013 nan 4.420 nan 0.000 0.218 154 P C 1.303 178.691 177.300 0.147 0.000 1.149 154 P CA 1.950 65.104 63.100 0.090 0.000 0.817 154 P CB -0.013 31.734 31.700 0.078 0.000 0.785 155 N N -2.221 116.596 118.700 0.194 0.000 2.166 155 N HA 0.212 4.952 4.740 -0.000 0.000 0.213 155 N C 0.207 175.963 175.510 0.409 0.000 1.222 155 N CA -0.174 53.060 53.050 0.307 0.000 0.900 155 N CB -0.035 38.630 38.487 0.297 0.000 1.055 155 N HN -0.064 nan 8.380 nan 0.000 0.515 156 A N -0.005 122.952 122.820 0.230 0.000 2.282 156 A HA 0.828 5.148 4.320 -0.000 0.000 0.324 156 A C -0.967 176.466 177.584 -0.252 0.000 1.119 156 A CA -0.637 51.438 52.037 0.064 0.000 0.880 156 A CB 1.521 20.585 19.000 0.107 0.000 1.294 156 A HN 0.022 nan 8.150 nan 0.000 0.493 157 V N 0.596 120.213 119.914 -0.494 0.000 2.777 157 V HA 0.440 4.560 4.120 -0.000 0.000 0.306 157 V C -0.337 175.574 176.094 -0.304 0.000 1.112 157 V CA -0.596 61.411 62.300 -0.488 0.000 0.917 157 V CB 1.861 33.118 31.823 -0.942 0.000 1.018 157 V HN 0.963 nan 8.190 nan 0.000 0.426 158 R N 3.342 123.762 120.500 -0.133 0.000 2.407 158 R HA 0.585 4.925 4.340 -0.000 0.000 0.303 158 R C -0.719 175.584 176.300 0.005 0.000 0.981 158 R CA -0.479 55.568 56.100 -0.088 0.000 0.905 158 R CB 1.447 31.753 30.300 0.010 0.000 1.099 158 R HN 0.782 nan 8.270 nan 0.000 0.459 159 Q N 5.123 124.932 119.800 0.016 0.000 2.320 159 Q HA 0.319 4.659 4.340 -0.000 0.000 0.268 159 Q C -1.524 174.605 176.000 0.216 0.000 1.023 159 Q CA -0.574 55.281 55.803 0.086 0.000 0.744 159 Q CB 1.315 30.124 28.738 0.118 0.000 1.246 159 Q HN 0.567 nan 8.270 nan 0.000 0.462 160 L N 2.376 123.711 121.223 0.188 0.000 2.325 160 L HA 0.923 5.263 4.340 -0.000 0.000 0.278 160 L C -0.518 176.335 176.870 -0.029 0.000 1.023 160 L CA -0.529 54.383 54.840 0.120 0.000 0.811 160 L CB 1.896 43.995 42.059 0.067 0.000 1.249 160 L HN 0.703 nan 8.230 nan 0.000 0.431 161 A N 2.118 124.857 122.820 -0.135 0.000 2.606 161 A HA 0.801 5.121 4.320 -0.000 0.000 0.293 161 A C -1.674 175.590 177.584 -0.534 0.000 1.082 161 A CA -0.448 51.375 52.037 -0.356 0.000 0.685 161 A CB 1.147 19.842 19.000 -0.509 0.000 1.284 161 A HN 0.415 nan 8.150 nan 0.000 0.408 162 F N 1.350 121.205 119.950 -0.158 0.000 2.325 162 F HA 0.495 5.022 4.527 -0.000 0.000 0.369 162 F C 0.025 175.677 175.800 -0.246 0.000 1.095 162 F CA -0.502 57.363 58.000 -0.225 0.000 1.082 162 F CB 1.217 40.084 39.000 -0.221 0.000 1.289 162 F HN 0.312 nan 8.300 nan 0.000 0.462 163 I N 3.080 123.579 120.570 -0.119 0.000 2.304 163 I HA 0.493 4.663 4.170 -0.000 0.000 0.291 163 I C 0.668 176.569 176.117 -0.362 0.000 1.018 163 I CA -0.421 60.719 61.300 -0.267 0.000 1.260 163 I CB 0.974 38.849 38.000 -0.209 0.000 1.390 163 I HN 0.664 nan 8.210 nan 0.000 0.475 164 G N 6.101 114.631 108.800 -0.450 0.000 2.415 164 G HA2 0.719 4.679 3.960 -0.000 0.000 0.327 164 G HA3 0.719 4.679 3.960 -0.000 0.000 0.327 164 G C -1.156 173.424 174.900 -0.533 0.000 1.182 164 G CA -0.346 44.554 45.100 -0.333 0.000 0.924 164 G HN 0.384 nan 8.290 nan 0.000 0.470 165 F N 0.978 120.997 119.950 0.116 0.000 2.493 165 F HA 0.383 4.910 4.527 0.000 0.000 0.329 165 F C 0.951 176.796 175.800 0.075 0.000 1.126 165 F CA -0.941 57.122 58.000 0.104 0.000 0.937 165 F CB 2.234 41.317 39.000 0.138 0.000 1.146 165 F HN 0.481 nan 8.300 nan 0.000 0.442 166 T N -1.001 113.671 114.554 0.196 0.000 2.870 166 T HA 0.384 4.734 4.350 -0.000 0.000 0.300 166 T C 0.452 175.232 174.700 0.133 0.000 0.989 166 T CA -0.637 61.539 62.100 0.127 0.000 1.139 166 T CB 0.956 69.872 68.868 0.080 0.000 0.920 166 T HN 0.739 nan 8.240 nan 0.000 0.537 167 T N 0.169 114.785 114.554 0.103 0.000 2.833 167 T HA 0.590 4.940 4.350 -0.000 0.000 0.292 167 T C 1.780 176.515 174.700 0.058 0.000 1.031 167 T CA -0.425 61.724 62.100 0.081 0.000 0.937 167 T CB 0.386 69.296 68.868 0.069 0.000 1.256 167 T HN 0.724 nan 8.240 nan 0.000 0.551 168 A N 0.305 123.151 122.820 0.044 0.000 1.968 168 A HA 0.065 4.385 4.320 -0.000 0.000 0.217 168 A C 1.558 179.160 177.584 0.029 0.000 1.169 168 A CA 1.162 53.219 52.037 0.034 0.000 0.638 168 A CB -0.855 18.161 19.000 0.026 0.000 0.812 168 A HN 0.845 nan 8.150 nan 0.000 0.446 169 D N -0.361 120.056 120.400 0.029 0.000 2.323 169 D HA 0.305 4.945 4.640 -0.000 0.000 0.239 169 D C 1.181 177.497 176.300 0.025 0.000 1.129 169 D CA 0.783 54.797 54.000 0.024 0.000 0.865 169 D CB -0.615 40.199 40.800 0.023 0.000 0.913 169 D HN 0.540 nan 8.370 nan 0.000 0.517 170 G N 0.126 108.944 108.800 0.030 0.000 2.203 170 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.263 170 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.263 170 G C 0.774 175.692 174.900 0.031 0.000 1.012 170 G CA 0.183 45.300 45.100 0.029 0.000 0.749 170 G HN 0.645 nan 8.290 nan 0.000 0.512 171 G N -1.458 107.365 108.800 0.039 0.000 2.494 171 G HA2 0.685 4.645 3.960 -0.000 0.000 0.270 171 G HA3 0.685 4.645 3.960 -0.000 0.000 0.270 171 G C -0.678 174.256 174.900 0.057 0.000 1.423 171 G CA -0.359 44.767 45.100 0.043 0.000 1.055 171 G HN 0.997 nan 8.290 nan 0.000 0.536 172 L N -0.708 120.556 121.223 0.067 0.000 2.516 172 L HA 0.549 4.889 4.340 -0.000 0.000 0.267 172 L C -0.741 176.203 176.870 0.124 0.000 0.957 172 L CA -0.631 54.260 54.840 0.085 0.000 0.860 172 L CB 2.030 44.116 42.059 0.045 0.000 1.265 172 L HN 0.561 nan 8.230 nan 0.000 0.403 173 M N 5.883 125.605 119.600 0.203 0.000 2.088 173 M HA 0.616 5.096 4.480 -0.000 0.000 0.346 173 M C -1.325 175.187 176.300 0.353 0.000 1.111 173 M CA 0.001 55.473 55.300 0.287 0.000 1.017 173 M CB 0.928 33.730 32.600 0.336 0.000 1.568 173 M HN 0.407 nan 8.290 nan 0.000 0.445 174 M N 4.168 123.923 119.600 0.259 0.000 2.157 174 M HA 0.520 5.000 4.480 -0.000 0.000 0.354 174 M C 0.198 176.589 176.300 0.151 0.000 1.170 174 M CA -0.388 54.995 55.300 0.139 0.000 1.060 174 M CB 0.652 33.253 32.600 0.001 0.000 1.615 174 M HN 0.860 nan 8.290 nan 0.000 0.460 175 G N 2.220 111.019 108.800 -0.002 0.000 2.372 175 G HA2 0.523 4.483 3.960 -0.000 0.000 0.323 175 G HA3 0.523 4.483 3.960 -0.000 0.000 0.323 175 G C -1.115 173.599 174.900 -0.309 0.000 1.152 175 G CA -0.414 44.441 45.100 -0.410 0.000 0.906 175 G HN 0.719 nan 8.290 nan 0.000 0.460 176 H N 1.578 120.531 119.070 -0.196 0.000 2.820 176 H HA 0.235 4.791 4.556 -0.000 0.000 0.278 176 H C -0.672 174.574 175.328 -0.136 0.000 1.142 176 H CA -0.368 55.626 56.048 -0.090 0.000 1.346 176 H CB 0.663 30.400 29.762 -0.041 0.000 1.438 176 H HN 0.428 nan 8.280 nan 0.000 0.473 177 F N 2.993 122.805 119.950 -0.230 0.000 2.410 177 F HA 0.274 4.801 4.527 -0.000 0.000 0.348 177 F C -0.326 175.359 175.800 -0.192 0.000 1.106 177 F CA -0.300 57.557 58.000 -0.240 0.000 1.163 177 F CB 0.690 39.530 39.000 -0.267 0.000 1.129 177 F HN 0.414 nan 8.300 nan 0.000 0.516 178 D N 4.512 124.551 120.400 -0.601 0.000 2.478 178 D HA 0.185 4.825 4.640 -0.000 0.000 0.240 178 D C -1.660 174.327 176.300 -0.522 0.000 1.364 178 D CA -0.108 53.662 54.000 -0.384 0.000 0.987 178 D CB 1.718 42.395 40.800 -0.204 0.000 1.328 178 D HN 0.430 nan 8.370 nan 0.000 0.584 179 S N 3.265 118.710 115.700 -0.423 0.000 2.561 179 S HA 0.464 4.934 4.470 -0.000 0.000 0.303 179 S C -0.932 173.557 174.600 -0.186 0.000 1.110 179 S CA -0.761 57.236 58.200 -0.338 0.000 1.034 179 S CB 1.028 64.020 63.200 -0.346 0.000 1.010 179 S HN 0.329 nan 8.310 nan 0.000 0.482 180 K N 4.795 125.087 120.400 -0.180 0.000 2.213 180 K HA 0.465 4.785 4.320 -0.000 0.000 0.270 180 K C -0.969 175.564 176.600 -0.111 0.000 1.002 180 K CA -0.405 55.762 56.287 -0.200 0.000 0.868 180 K CB 0.791 33.149 32.500 -0.238 0.000 1.093 180 K HN 0.678 nan 8.250 nan 0.000 0.454 181 M N 3.437 122.966 119.600 -0.118 0.000 2.047 181 M HA 0.186 4.666 4.480 -0.000 0.000 0.342 181 M C -0.709 175.663 176.300 0.119 0.000 1.058 181 M CA -0.462 54.841 55.300 0.004 0.000 0.991 181 M CB 1.751 34.351 32.600 0.000 0.000 1.474 181 M HN 0.405 nan 8.290 nan 0.000 0.419 182 T N 3.214 117.878 114.554 0.184 0.000 2.795 182 T HA 0.375 4.725 4.350 -0.000 0.000 0.282 182 T C -0.636 174.240 174.700 0.294 0.000 0.980 182 T CA -0.430 61.820 62.100 0.251 0.000 1.012 182 T CB 0.729 69.689 68.868 0.154 0.000 0.936 182 T HN 0.431 nan 8.240 nan 0.000 0.457 183 F N 4.008 124.082 119.950 0.207 0.000 2.467 183 F HA 0.219 4.746 4.527 0.000 0.000 0.362 183 F C 1.241 177.046 175.800 0.008 0.000 1.090 183 F CA -0.471 57.528 58.000 -0.002 0.000 1.202 183 F CB 0.617 39.536 39.000 -0.134 0.000 1.113 183 F HN 0.484 nan 8.300 nan 0.000 0.541 184 N N 4.121 122.360 118.700 -0.768 0.000 2.171 184 N HA -0.025 4.715 4.740 -0.000 0.000 0.184 184 N C 1.085 176.058 175.510 -0.895 0.000 1.021 184 N CA 0.904 53.583 53.050 -0.618 0.000 0.854 184 N CB -0.663 37.614 38.487 -0.350 0.000 0.994 184 N HN 0.745 nan 8.380 nan 0.000 0.426 185 G N 0.069 107.780 108.800 -1.815 0.000 2.760 185 G HA2 0.021 3.981 3.960 -0.000 0.000 0.236 185 G HA3 0.021 3.981 3.960 -0.000 0.000 0.236 185 G C -0.155 174.538 174.900 -0.345 0.000 1.243 185 G CA -0.108 44.412 45.100 -0.967 0.000 0.850 185 G HN 0.200 nan 8.290 nan 0.000 0.595 186 S N 0.288 115.989 115.700 0.001 0.000 2.217 186 S HA 0.467 4.937 4.470 -0.000 0.000 0.168 186 S C 0.021 174.713 174.600 0.153 0.000 1.526 186 S CA -0.746 57.504 58.200 0.083 0.000 1.150 186 S CB -0.424 62.792 63.200 0.027 0.000 1.158 186 S HN 0.808 nan 8.310 nan 0.000 0.473 187 R N 1.663 122.320 120.500 0.262 0.000 2.690 187 R HA 0.496 4.835 4.340 -0.000 0.000 0.269 187 R C -1.627 174.740 176.300 0.111 0.000 1.037 187 R CA -0.456 55.745 56.100 0.169 0.000 0.877 187 R CB 0.778 31.175 30.300 0.161 0.000 1.255 187 R HN 0.355 nan 8.270 nan 0.000 0.467 188 A N 3.976 126.817 122.820 0.036 0.000 2.476 188 A HA 0.342 4.662 4.320 -0.000 0.000 0.275 188 A C 0.049 177.576 177.584 -0.094 0.000 1.133 188 A CA -0.163 51.870 52.037 -0.007 0.000 0.797 188 A CB -0.378 18.622 19.000 -0.001 0.000 1.081 188 A HN 0.585 nan 8.150 nan 0.000 0.510 189 I N 1.726 122.211 120.570 -0.142 0.000 2.530 189 I HA 0.312 4.482 4.170 -0.000 0.000 0.297 189 I C 0.200 176.254 176.117 -0.105 0.000 1.011 189 I CA -0.602 60.550 61.300 -0.247 0.000 1.107 189 I CB 1.490 39.152 38.000 -0.563 0.000 1.285 189 I HN 0.764 nan 8.210 nan 0.000 0.436 190 E N 7.578 127.725 120.200 -0.089 0.000 2.217 190 E HA 0.165 4.515 4.350 -0.000 0.000 0.279 190 E C -0.817 175.817 176.600 0.057 0.000 1.068 190 E CA -0.672 55.719 56.400 -0.016 0.000 0.882 190 E CB 0.684 30.370 29.700 -0.023 0.000 1.039 190 E HN 0.373 nan 8.360 nan 0.000 0.418 191 I N 6.634 127.262 120.570 0.097 0.000 2.519 191 I HA 0.225 4.395 4.170 -0.000 0.000 0.287 191 I C -1.824 174.344 176.117 0.086 0.000 1.047 191 I CA -2.638 58.750 61.300 0.147 0.000 1.381 191 I CB -0.003 38.062 38.000 0.109 0.000 1.417 191 I HN 0.454 nan 8.210 nan 0.000 0.540 192 P HA 0.379 nan 4.420 nan 0.000 0.283 192 P C -0.102 177.229 177.300 0.051 0.000 1.271 192 P CA -0.401 62.728 63.100 0.048 0.000 0.841 192 P CB 0.973 32.700 31.700 0.045 0.000 1.122 193 G N 0.711 109.521 108.800 0.015 0.000 2.572 193 G HA2 0.389 4.349 3.960 -0.000 0.000 0.261 193 G HA3 0.389 4.349 3.960 -0.000 0.000 0.261 193 G C -2.510 172.410 174.900 0.033 0.000 1.197 193 G CA -1.398 43.709 45.100 0.012 0.000 0.870 193 G HN 0.324 nan 8.290 nan 0.000 0.548 194 P HA 0.055 nan 4.420 nan 0.000 0.258 194 P C -0.266 176.764 177.300 -0.449 0.000 1.172 194 P CA 0.841 63.779 63.100 -0.271 0.000 0.762 194 P CB 0.234 31.846 31.700 -0.148 0.000 0.764 195 H N 1.356 119.887 119.070 -0.898 0.000 2.984 195 H HA 0.552 5.108 4.556 -0.000 0.000 0.277 195 H C -1.248 173.207 175.328 -1.455 0.000 1.502 195 H CA -0.791 54.568 56.048 -1.148 0.000 1.195 195 H CB 0.415 29.811 29.762 -0.610 0.000 1.866 195 H HN 0.158 nan 8.280 nan 0.000 0.594 196 F N -0.570 119.040 119.950 -0.567 0.000 2.620 196 F HA 0.586 5.113 4.527 -0.000 0.000 0.320 196 F C -0.343 175.240 175.800 -0.363 0.000 1.069 196 F CA -1.225 56.430 58.000 -0.574 0.000 0.953 196 F CB 2.422 41.078 39.000 -0.573 0.000 1.322 196 F HN 0.391 nan 8.300 nan 0.000 0.479 197 V N 1.183 121.022 119.914 -0.125 0.000 2.532 197 V HA 0.452 4.572 4.120 -0.000 0.000 0.294 197 V C -0.817 175.134 176.094 -0.238 0.000 1.036 197 V CA -0.278 61.904 62.300 -0.197 0.000 0.876 197 V CB 1.467 33.158 31.823 -0.220 0.000 1.012 197 V HN 0.822 nan 8.190 nan 0.000 0.432 198 T N 8.519 122.817 114.554 -0.428 0.000 2.870 198 T HA 0.494 4.844 4.350 -0.000 0.000 0.300 198 T C -0.016 174.448 174.700 -0.394 0.000 0.989 198 T CA 0.324 62.121 62.100 -0.505 0.000 1.139 198 T CB 0.248 68.572 68.868 -0.907 0.000 0.920 198 T HN 0.545 nan 8.240 nan 0.000 0.537 199 I N 4.661 125.094 120.570 -0.227 0.000 2.448 199 I HA 0.374 4.544 4.170 -0.000 0.000 0.281 199 I C -0.477 175.586 176.117 -0.091 0.000 1.027 199 I CA -0.634 60.582 61.300 -0.139 0.000 1.111 199 I CB 1.191 39.104 38.000 -0.146 0.000 1.236 199 I HN 0.503 nan 8.210 nan 0.000 0.452 200 I N 5.917 126.464 120.570 -0.038 0.000 2.359 200 I HA 0.323 4.493 4.170 -0.000 0.000 0.284 200 I C 0.532 176.637 176.117 -0.022 0.000 1.018 200 I CA -0.278 61.012 61.300 -0.017 0.000 1.173 200 I CB 1.510 39.526 38.000 0.027 0.000 1.326 200 I HN 0.530 nan 8.210 nan 0.000 0.462 201 T N 2.444 116.983 114.554 -0.025 0.000 2.927 201 T HA 0.706 5.056 4.350 -0.000 0.000 0.286 201 T C -0.633 174.066 174.700 -0.002 0.000 1.040 201 T CA -0.904 61.182 62.100 -0.024 0.000 1.010 201 T CB 2.571 71.436 68.868 -0.004 0.000 1.177 201 T HN 0.642 nan 8.240 nan 0.000 0.546 202 K N 1.294 121.691 120.400 -0.006 0.000 2.578 202 K HA 0.202 4.522 4.320 -0.000 0.000 0.263 202 K C -1.088 175.505 176.600 -0.011 0.000 0.973 202 K CA -0.512 55.779 56.287 0.007 0.000 0.909 202 K CB 1.436 33.935 32.500 -0.002 0.000 1.326 202 K HN 0.967 nan 8.250 nan 0.000 0.440 203 Q N 4.081 123.884 119.800 0.005 0.000 2.252 203 Q HA 0.719 5.059 4.340 -0.000 0.000 0.256 203 Q C -0.720 175.251 176.000 -0.049 0.000 1.020 203 Q CA -1.137 54.643 55.803 -0.038 0.000 0.913 203 Q CB 2.409 31.128 28.738 -0.032 0.000 1.286 203 Q HN 0.612 nan 8.270 nan 0.000 0.480 204 M N 0.164 119.705 119.600 -0.098 0.000 2.389 204 M HA 0.362 4.842 4.480 -0.000 0.000 0.291 204 M C -1.791 174.445 176.300 -0.106 0.000 1.128 204 M CA -0.526 54.729 55.300 -0.075 0.000 0.942 204 M CB 2.165 34.739 32.600 -0.042 0.000 1.783 204 M HN 0.562 nan 8.290 nan 0.000 0.501 205 R N 2.291 122.747 120.500 -0.073 0.000 2.489 205 R HA 0.081 4.421 4.340 -0.000 0.000 0.287 205 R C 0.187 176.481 176.300 -0.011 0.000 1.053 205 R CA 0.194 56.257 56.100 -0.062 0.000 1.036 205 R CB 0.728 31.009 30.300 -0.032 0.000 0.966 205 R HN 0.811 nan 8.270 nan 0.000 0.432 206 D N 1.409 121.827 120.400 0.029 0.000 2.084 206 D HA -0.142 4.498 4.640 -0.000 0.000 0.199 206 D C 0.760 177.070 176.300 0.016 0.000 0.981 206 D CA 2.796 56.840 54.000 0.073 0.000 0.841 206 D CB 0.401 41.315 40.800 0.189 0.000 0.997 206 D HN 0.766 nan 8.370 nan 0.000 0.454 207 T N -4.460 110.099 114.554 0.008 0.000 6.424 207 T HA -0.222 4.128 4.350 -0.000 0.000 0.279 207 T C 1.503 176.192 174.700 -0.019 0.000 2.176 207 T CA 1.623 63.721 62.100 -0.003 0.000 3.628 207 T CB -2.277 66.590 68.868 -0.001 0.000 1.165 207 T HN 0.112 nan 8.240 nan 0.000 1.080 208 S N 1.508 117.182 115.700 -0.043 0.000 2.341 208 S HA 0.212 4.682 4.470 -0.000 0.000 0.216 208 S C 0.439 174.999 174.600 -0.065 0.000 1.034 208 S CA 0.772 58.933 58.200 -0.065 0.000 0.964 208 S CB -0.155 62.982 63.200 -0.106 0.000 0.882 208 S HN 0.796 nan 8.310 nan 0.000 0.469 209 D N 1.736 122.082 120.400 -0.089 0.000 2.390 209 D HA 0.118 4.758 4.640 -0.000 0.000 0.249 209 D C 0.640 176.937 176.300 -0.005 0.000 1.144 209 D CA 0.084 54.050 54.000 -0.058 0.000 0.880 209 D CB 0.602 41.362 40.800 -0.067 0.000 1.182 209 D HN 0.123 nan 8.370 nan 0.000 0.451 210 K N 2.209 122.611 120.400 0.003 0.000 2.519 210 K HA -0.106 4.214 4.320 -0.000 0.000 0.196 210 K C 0.195 176.819 176.600 0.040 0.000 1.041 210 K CA 0.464 56.762 56.287 0.019 0.000 0.954 210 K CB 0.249 32.758 32.500 0.015 0.000 0.774 210 K HN 0.447 nan 8.250 nan 0.000 0.480 211 R N -0.064 120.468 120.500 0.054 0.000 2.720 211 R HA 0.188 4.528 4.340 -0.000 0.000 0.272 211 R C -0.737 175.640 176.300 0.129 0.000 0.991 211 R CA -0.868 55.287 56.100 0.092 0.000 1.010 211 R CB 0.585 30.945 30.300 0.100 0.000 1.141 211 R HN -0.184 nan 8.270 nan 0.000 0.494 212 D N 1.692 122.192 120.400 0.166 0.000 2.429 212 D HA -0.041 4.599 4.640 -0.000 0.000 0.253 212 D C -0.879 175.542 176.300 0.202 0.000 1.294 212 D CA 0.517 54.646 54.000 0.215 0.000 1.063 212 D CB -0.206 40.786 40.800 0.320 0.000 1.096 212 D HN 0.436 nan 8.370 nan 0.000 0.516 213 H N 2.902 121.952 119.070 -0.033 0.000 2.505 213 H HA 0.431 4.987 4.556 -0.000 0.000 0.338 213 H C -1.428 173.722 175.328 -0.297 0.000 1.057 213 H CA -0.647 55.328 56.048 -0.122 0.000 1.202 213 H CB 1.050 30.785 29.762 -0.044 0.000 1.466 213 H HN -0.039 nan 8.280 nan 0.000 0.499 214 V N 5.365 124.771 119.914 -0.847 0.000 2.588 214 V HA 0.218 4.338 4.120 -0.000 0.000 0.304 214 V C -0.114 175.632 176.094 -0.580 0.000 1.042 214 V CA -0.679 61.157 62.300 -0.773 0.000 0.877 214 V CB 1.654 32.670 31.823 -1.345 0.000 0.996 214 V HN 0.846 nan 8.190 nan 0.000 0.425 215 C N 4.130 123.248 119.300 -0.304 0.000 2.319 215 C HA 0.626 5.086 4.460 -0.000 0.000 0.335 215 C C 0.060 174.924 174.990 -0.209 0.000 1.274 215 C CA -0.471 58.410 59.018 -0.228 0.000 1.806 215 C CB 0.674 28.384 27.740 -0.050 0.000 2.329 215 C HN 0.916 nan 8.230 nan 0.000 0.524 216 Q N 3.329 122.996 119.800 -0.221 0.000 2.290 216 Q HA 0.401 4.741 4.340 -0.000 0.000 0.269 216 Q C -0.607 175.299 176.000 -0.158 0.000 1.016 216 Q CA -0.417 55.301 55.803 -0.142 0.000 0.754 216 Q CB 1.179 29.867 28.738 -0.084 0.000 1.247 216 Q HN 0.807 nan 8.270 nan 0.000 0.451 217 R N 2.580 123.002 120.500 -0.130 0.000 2.500 217 R HA 0.373 4.713 4.340 -0.000 0.000 0.277 217 R C -1.095 175.096 176.300 -0.182 0.000 1.026 217 R CA -0.099 55.910 56.100 -0.152 0.000 1.058 217 R CB 1.298 31.546 30.300 -0.086 0.000 1.078 217 R HN 0.754 nan 8.270 nan 0.000 0.509 218 E N 2.876 122.896 120.200 -0.299 0.000 2.311 218 E HA 0.203 4.553 4.350 -0.000 0.000 0.281 218 E C -2.087 174.390 176.600 -0.205 0.000 0.905 218 E CA -0.722 55.509 56.400 -0.282 0.000 0.778 218 E CB 2.233 31.693 29.700 -0.400 0.000 1.240 218 E HN 0.349 nan 8.360 nan 0.000 0.410 219 V N 3.090 122.991 119.914 -0.021 0.000 2.448 219 V HA 0.936 5.056 4.120 -0.000 0.000 0.295 219 V C -1.299 174.905 176.094 0.183 0.000 1.025 219 V CA 0.011 62.385 62.300 0.122 0.000 0.859 219 V CB 1.110 33.013 31.823 0.133 0.000 0.988 219 V HN 0.758 nan 8.190 nan 0.000 0.431 220 A N 6.711 129.698 122.820 0.278 0.000 2.381 220 A HA 0.916 5.236 4.320 -0.000 0.000 0.299 220 A C -1.409 176.341 177.584 0.276 0.000 1.049 220 A CA -0.514 51.634 52.037 0.186 0.000 0.715 220 A CB 1.419 20.513 19.000 0.158 0.000 1.222 220 A HN 1.694 nan 8.150 nan 0.000 0.428 221 Y N -0.279 120.036 120.300 0.025 0.000 2.479 221 Y HA 0.801 5.351 4.550 -0.000 0.000 0.338 221 Y C -0.020 175.826 175.900 -0.090 0.000 1.055 221 Y CA -0.917 57.175 58.100 -0.014 0.000 1.023 221 Y CB 1.010 39.466 38.460 -0.007 0.000 1.287 221 Y HN 0.915 nan 8.280 nan 0.000 0.447 222 A N 3.616 126.313 122.820 -0.204 0.000 2.271 222 A HA 0.793 5.113 4.320 -0.000 0.000 0.288 222 A C -0.616 176.948 177.584 -0.033 0.000 1.094 222 A CA -0.022 51.797 52.037 -0.363 0.000 0.828 222 A CB 0.420 18.712 19.000 -1.180 0.000 1.091 222 A HN 1.163 nan 8.150 nan 0.000 0.493 223 H N -1.221 117.767 119.070 -0.136 0.000 2.967 223 H HA 0.679 5.235 4.556 -0.000 0.000 0.318 223 H C -1.502 173.856 175.328 0.049 0.000 1.375 223 H CA -0.413 55.620 56.048 -0.025 0.000 1.132 223 H CB 0.543 30.326 29.762 0.036 0.000 1.848 223 H HN 0.500 nan 8.280 nan 0.000 0.524 224 S N -0.064 115.578 115.700 -0.098 0.000 2.677 224 S HA 0.599 5.069 4.470 -0.000 0.000 0.304 224 S C -0.808 173.807 174.600 0.025 0.000 1.108 224 S CA -0.433 57.702 58.200 -0.108 0.000 0.944 224 S CB 2.001 65.161 63.200 -0.067 0.000 1.127 224 S HN 0.665 nan 8.310 nan 0.000 0.511 225 V N 3.206 123.169 119.914 0.081 0.000 2.567 225 V HA 0.591 4.711 4.120 -0.000 0.000 0.298 225 V C -2.591 173.545 176.094 0.070 0.000 1.047 225 V CA -1.781 60.585 62.300 0.109 0.000 0.880 225 V CB 1.422 33.336 31.823 0.153 0.000 1.009 225 V HN 0.833 nan 8.190 nan 0.000 0.429 226 P HA 0.371 nan 4.420 nan 0.000 0.271 226 P C -0.311 177.010 177.300 0.035 0.000 1.218 226 P CA -0.294 62.824 63.100 0.030 0.000 0.780 226 P CB 0.673 32.388 31.700 0.025 0.000 0.901 227 R N 1.137 121.654 120.500 0.028 0.000 2.726 227 R HA 0.348 4.688 4.340 -0.000 0.000 0.272 227 R C 0.528 176.843 176.300 0.025 0.000 1.097 227 R CA -0.752 55.366 56.100 0.030 0.000 1.198 227 R CB 0.215 30.530 30.300 0.025 0.000 1.114 227 R HN 0.479 nan 8.270 nan 0.000 0.550 228 I N 2.202 122.787 120.570 0.025 0.000 2.452 228 I HA -0.025 4.145 4.170 -0.000 0.000 0.287 228 I C 1.134 177.260 176.117 0.016 0.000 1.079 228 I CA 0.134 61.447 61.300 0.020 0.000 1.387 228 I CB 0.773 38.785 38.000 0.020 0.000 1.404 228 I HN 0.728 nan 8.210 nan 0.000 0.522 229 T N 0.000 114.562 114.554 0.014 0.000 3.816 229 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 229 T CA 0.000 62.107 62.100 0.011 0.000 1.349 229 T CB 0.000 68.874 68.868 0.010 0.000 0.612 229 T HN 0.000 nan 8.240 nan 0.000 0.658