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 1rlb_1_E DATA FIRST_RESID 1 DATA SEQUENCE ERDcRVSSFR VKENFDKARF AGTWYAMAKK DPEGLFLQDN IVAEFSVDEN DATA SEQUENCE GHMSATAKGR VRLLNNWDVc ADMVGTFTDT EDPAKFKMKY WGVASFLQKG DATA SEQUENCE NDDHWIIDTD YETFAVQYSc RLLNLDGTcA DSYSFVFARD PSGFSPQVQK DATA SEQUENCE IVRQRQEELc LARQYRLIPH NGYc VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.608 176.600 0.013 0.000 1.382 1 E CA 0.000 56.405 56.400 0.009 0.000 0.976 1 E CB 0.000 29.703 29.700 0.005 0.000 0.812 2 R N 0.028 120.539 120.500 0.019 0.000 2.817 2 R HA 0.616 4.956 4.340 0.000 0.000 0.268 2 R C -1.250 175.066 176.300 0.027 0.000 1.027 2 R CA -0.878 55.240 56.100 0.030 0.000 0.928 2 R CB 1.225 31.552 30.300 0.046 0.000 1.228 2 R HN 0.312 nan 8.270 nan 0.000 0.469 3 D N 0.254 120.675 120.400 0.034 0.000 2.471 3 D HA 0.263 4.903 4.640 0.000 0.000 0.245 3 D C -0.791 175.518 176.300 0.016 0.000 1.116 3 D CA -0.531 53.469 54.000 -0.000 0.000 0.853 3 D CB 1.264 42.051 40.800 -0.022 0.000 1.123 3 D HN 0.555 nan 8.370 nan 0.000 0.540 4 c N 5.309 123.907 118.600 -0.004 0.000 2.513 4 c HA 0.389 4.959 4.570 0.000 0.000 0.281 4 c C 0.630 174.626 174.090 -0.157 0.000 1.501 4 c CA -0.647 55.712 56.329 0.050 0.000 1.749 4 c CB -1.324 41.266 42.510 0.133 0.000 2.955 4 c HN 0.306 nan 8.230 nan 0.000 0.532 5 R N 0.245 120.536 120.500 -0.348 0.000 2.297 5 R HA 0.294 4.634 4.340 0.000 0.000 0.308 5 R C 0.993 176.872 176.300 -0.701 0.000 1.029 5 R CA -0.343 55.561 56.100 -0.326 0.000 0.929 5 R CB 1.241 31.417 30.300 -0.206 0.000 1.046 5 R HN 0.151 nan 8.270 nan 0.000 0.461 6 V N 1.968 121.639 119.914 -0.406 0.000 2.568 6 V HA -0.262 3.858 4.120 0.000 0.000 0.253 6 V C 1.632 177.672 176.094 -0.089 0.000 1.072 6 V CA 2.179 64.345 62.300 -0.224 0.000 1.084 6 V CB -0.294 31.633 31.823 0.173 0.000 0.676 6 V HN 0.826 nan 8.190 nan 0.000 0.469 7 S N 0.398 116.019 115.700 -0.133 0.000 2.474 7 S HA -0.100 4.370 4.470 0.000 0.000 0.235 7 S C 1.706 176.217 174.600 -0.148 0.000 0.997 7 S CA 1.113 59.268 58.200 -0.075 0.000 0.949 7 S CB -0.205 62.958 63.200 -0.063 0.000 0.766 7 S HN 0.789 nan 8.310 nan 0.000 0.517 8 S N 0.211 115.738 115.700 -0.289 0.000 2.575 8 S HA 0.377 4.847 4.470 0.000 0.000 0.237 8 S C -0.251 174.332 174.600 -0.028 0.000 0.975 8 S CA -0.680 57.420 58.200 -0.166 0.000 0.960 8 S CB -0.393 62.717 63.200 -0.151 0.000 0.822 8 S HN 0.155 nan 8.310 nan 0.000 0.472 9 F N 3.859 123.805 119.950 -0.005 0.000 2.421 9 F HA 0.455 4.982 4.527 0.000 0.000 0.358 9 F C 0.987 176.721 175.800 -0.110 0.000 1.115 9 F CA -1.655 56.334 58.000 -0.017 0.000 1.160 9 F CB 0.434 39.519 39.000 0.142 0.000 1.123 9 F HN -0.001 nan 8.300 nan 0.000 0.508 10 R N 3.720 124.272 120.500 0.086 0.000 2.316 10 R HA 0.391 4.731 4.340 0.000 0.000 0.314 10 R C -0.020 176.230 176.300 -0.084 0.000 1.069 10 R CA -0.224 55.856 56.100 -0.034 0.000 0.959 10 R CB 0.732 31.017 30.300 -0.026 0.000 0.987 10 R HN 0.509 nan 8.270 nan 0.000 0.446 11 V N -0.275 119.541 119.914 -0.162 0.000 3.369 11 V HA 0.469 4.589 4.120 0.000 0.000 0.301 11 V C 0.241 176.238 176.094 -0.161 0.000 1.184 11 V CA -1.276 60.915 62.300 -0.182 0.000 1.013 11 V CB 0.761 32.403 31.823 -0.301 0.000 1.230 11 V HN 0.414 nan 8.190 nan 0.000 0.464 12 K N 2.394 122.687 120.400 -0.179 0.000 2.436 12 K HA 0.077 4.397 4.320 0.000 0.000 0.282 12 K C 0.260 176.824 176.600 -0.061 0.000 1.044 12 K CA 0.464 56.681 56.287 -0.117 0.000 1.028 12 K CB -0.066 32.373 32.500 -0.101 0.000 0.919 12 K HN 0.935 nan 8.250 nan 0.000 0.474 13 E N 5.155 125.337 120.200 -0.030 0.000 2.316 13 E HA -0.087 4.263 4.350 0.000 0.000 0.275 13 E C -0.580 176.054 176.600 0.056 0.000 1.029 13 E CA 0.145 56.542 56.400 -0.005 0.000 0.871 13 E CB 0.225 29.920 29.700 -0.009 0.000 1.022 13 E HN 0.805 nan 8.360 nan 0.000 0.418 14 N N 2.880 121.615 118.700 0.059 0.000 2.727 14 N HA -0.249 4.491 4.740 0.000 0.000 0.249 14 N C -0.733 174.880 175.510 0.171 0.000 1.048 14 N CA 0.341 53.444 53.050 0.089 0.000 0.714 14 N CB -1.121 37.407 38.487 0.068 0.000 0.959 14 N HN 0.474 nan 8.380 nan 0.000 0.544 15 F N 1.908 121.876 119.950 0.030 0.000 2.580 15 F HA -0.051 4.476 4.527 0.000 0.000 0.398 15 F C 0.783 176.643 175.800 0.099 0.000 1.023 15 F CA 0.146 58.206 58.000 0.099 0.000 1.188 15 F CB 0.260 39.264 39.000 0.007 0.000 1.005 15 F HN 0.053 nan 8.300 nan 0.000 0.546 16 D N 6.209 126.397 120.400 -0.352 0.000 2.396 16 D HA 0.148 4.788 4.640 0.000 0.000 0.225 16 D C 0.866 176.715 176.300 -0.751 0.000 1.121 16 D CA -0.214 53.507 54.000 -0.465 0.000 0.853 16 D CB 0.915 41.452 40.800 -0.438 0.000 1.043 16 D HN 0.613 nan 8.370 nan 0.000 0.500 17 K N 2.228 122.342 120.400 -0.477 0.000 2.113 17 K HA -0.123 4.197 4.320 0.000 0.000 0.208 17 K C 1.261 177.745 176.600 -0.194 0.000 1.047 17 K CA 1.363 57.492 56.287 -0.263 0.000 0.928 17 K CB 0.058 32.588 32.500 0.050 0.000 0.716 17 K HN 0.394 nan 8.250 nan 0.000 0.446 18 A N 0.796 123.499 122.820 -0.194 0.000 2.503 18 A HA 0.134 4.454 4.320 0.000 0.000 0.263 18 A C 1.261 178.710 177.584 -0.225 0.000 1.360 18 A CA 0.067 52.017 52.037 -0.146 0.000 0.969 18 A CB -0.145 18.794 19.000 -0.101 0.000 1.000 18 A HN 0.192 nan 8.150 nan 0.000 0.530 19 R N -2.717 117.565 120.500 -0.362 0.000 2.551 19 R HA 0.268 4.608 4.340 0.000 0.000 0.316 19 R C 0.614 176.718 176.300 -0.327 0.000 0.934 19 R CA 0.097 55.886 56.100 -0.518 0.000 1.117 19 R CB 0.179 29.879 30.300 -0.999 0.000 1.626 19 R HN 0.387 nan 8.270 nan 0.000 0.513 20 F N 1.299 121.080 119.950 -0.281 0.000 2.582 20 F HA 0.479 5.006 4.527 0.000 0.000 0.290 20 F C 0.772 176.654 175.800 0.136 0.000 1.115 20 F CA -0.095 57.980 58.000 0.125 0.000 1.445 20 F CB 0.112 39.142 39.000 0.050 0.000 1.126 20 F HN -0.046 nan 8.300 nan 0.000 0.574 21 A N 1.208 124.081 122.820 0.089 0.000 2.615 21 A HA 0.345 4.665 4.320 0.000 0.000 0.240 21 A C 0.862 178.425 177.584 -0.035 0.000 1.003 21 A CA 1.253 53.317 52.037 0.046 0.000 0.778 21 A CB -1.324 17.677 19.000 0.002 0.000 0.907 21 A HN 1.217 nan 8.150 nan 0.000 0.507 22 G N 0.986 109.771 108.800 -0.025 0.000 2.353 22 G HA2 0.394 4.354 3.960 0.000 0.000 0.424 22 G HA3 0.394 4.354 3.960 0.000 0.000 0.424 22 G C -0.472 174.297 174.900 -0.219 0.000 1.320 22 G CA -0.336 44.663 45.100 -0.167 0.000 0.995 22 G HN 1.313 nan 8.290 nan 0.000 0.580 23 T N 0.653 115.020 114.554 -0.312 0.000 2.834 23 T HA 0.451 4.801 4.350 0.000 0.000 0.298 23 T C -0.700 173.662 174.700 -0.562 0.000 0.966 23 T CA 0.749 62.635 62.100 -0.357 0.000 1.141 23 T CB 0.387 69.065 68.868 -0.317 0.000 0.905 23 T HN 0.451 nan 8.240 nan 0.000 0.535 24 W N 2.260 123.313 121.300 -0.410 0.000 2.600 24 W HA 0.473 5.133 4.660 0.000 0.000 0.325 24 W C -0.835 175.443 176.519 -0.401 0.000 1.034 24 W CA -1.087 56.046 57.345 -0.354 0.000 1.226 24 W CB 0.926 30.055 29.460 -0.551 0.000 1.379 24 W HN 0.606 nan 8.180 nan 0.000 0.466 25 Y N 2.538 122.948 120.300 0.184 0.000 2.335 25 Y HA 0.457 5.007 4.550 0.000 0.000 0.331 25 Y C 0.900 177.016 175.900 0.360 0.000 1.094 25 Y CA -0.750 57.437 58.100 0.145 0.000 1.253 25 Y CB 0.462 38.865 38.460 -0.095 0.000 1.203 25 Y HN 0.478 nan 8.280 nan 0.000 0.508 26 A N 4.480 127.637 122.820 0.561 0.000 2.445 26 A HA 0.327 4.647 4.320 0.000 0.000 0.242 26 A C 0.529 178.389 177.584 0.459 0.000 1.075 26 A CA -0.061 52.316 52.037 0.567 0.000 0.777 26 A CB 0.380 19.628 19.000 0.414 0.000 1.013 26 A HN 0.931 nan 8.150 nan 0.000 0.493 27 M N 0.413 120.208 119.600 0.325 0.000 2.583 27 M HA 0.289 4.769 4.480 0.000 0.000 0.217 27 M C 0.661 177.090 176.300 0.215 0.000 1.655 27 M CA 1.049 56.469 55.300 0.199 0.000 1.114 27 M CB -0.414 32.191 32.600 0.009 0.000 1.384 27 M HN 0.824 nan 8.290 nan 0.000 0.562 28 A N 2.083 125.048 122.820 0.243 0.000 2.414 28 A HA 0.681 5.001 4.320 0.000 0.000 0.306 28 A C -0.814 176.961 177.584 0.319 0.000 1.054 28 A CA -0.598 51.605 52.037 0.277 0.000 0.724 28 A CB 1.620 20.797 19.000 0.295 0.000 1.267 28 A HN 0.309 nan 8.150 nan 0.000 0.418 29 K N 1.346 121.862 120.400 0.192 0.000 2.375 29 K HA 0.627 4.947 4.320 0.000 0.000 0.249 29 K C -1.052 175.399 176.600 -0.248 0.000 0.942 29 K CA -0.912 55.347 56.287 -0.047 0.000 0.806 29 K CB 2.203 34.725 32.500 0.037 0.000 1.227 29 K HN 0.410 nan 8.250 nan 0.000 0.430 30 K N 2.550 122.639 120.400 -0.517 0.000 2.240 30 K HA 0.138 4.458 4.320 0.000 0.000 0.271 30 K C -1.084 175.290 176.600 -0.377 0.000 1.018 30 K CA -0.447 55.500 56.287 -0.567 0.000 0.874 30 K CB 1.058 33.099 32.500 -0.766 0.000 1.098 30 K HN 0.689 nan 8.250 nan 0.000 0.458 31 D N 5.877 126.117 120.400 -0.266 0.000 2.350 31 D HA 0.204 4.845 4.640 0.000 0.000 0.249 31 D C -1.867 174.247 176.300 -0.310 0.000 1.119 31 D CA -1.048 52.798 54.000 -0.258 0.000 0.886 31 D CB 1.400 42.134 40.800 -0.110 0.000 1.195 31 D HN 0.398 nan 8.370 nan 0.000 0.437 32 P HA 0.130 nan 4.420 nan 0.000 0.293 32 P C -0.369 176.808 177.300 -0.205 0.000 1.304 32 P CA -0.512 62.398 63.100 -0.317 0.000 0.767 32 P CB 1.072 32.517 31.700 -0.426 0.000 1.247 33 E N -0.700 119.414 120.200 -0.143 0.000 2.331 33 E HA 0.438 4.788 4.350 0.000 0.000 0.272 33 E C 0.265 176.819 176.600 -0.076 0.000 1.036 33 E CA -0.063 56.285 56.400 -0.086 0.000 0.864 33 E CB -0.135 29.526 29.700 -0.064 0.000 1.035 33 E HN 0.773 nan 8.360 nan 0.000 0.408 34 G N 2.126 110.901 108.800 -0.042 0.000 2.466 34 G HA2 -0.149 3.811 3.960 0.000 0.000 0.316 34 G HA3 -0.149 3.811 3.960 0.000 0.000 0.316 34 G C -1.643 173.264 174.900 0.012 0.000 1.270 34 G CA -0.442 44.647 45.100 -0.017 0.000 0.982 34 G HN 0.553 nan 8.290 nan 0.000 0.506 35 L N 0.003 121.253 121.223 0.045 0.000 2.287 35 L HA 0.899 5.239 4.340 0.000 0.000 0.287 35 L C -0.562 176.401 176.870 0.156 0.000 1.022 35 L CA -0.585 54.292 54.840 0.063 0.000 0.814 35 L CB 1.093 43.169 42.059 0.029 0.000 1.217 35 L HN 0.674 nan 8.230 nan 0.000 0.420 36 F N 3.590 123.477 119.950 -0.106 0.000 2.654 36 F HA 0.549 5.076 4.527 0.000 0.000 0.334 36 F C -0.615 175.124 175.800 -0.101 0.000 1.078 36 F CA -1.168 56.752 58.000 -0.132 0.000 0.986 36 F CB 1.492 40.392 39.000 -0.166 0.000 1.362 36 F HN 0.124 nan 8.300 nan 0.000 0.498 37 L N 3.497 124.339 121.223 -0.634 0.000 2.615 37 L HA -0.017 4.323 4.340 0.000 0.000 0.271 37 L C 0.690 177.436 176.870 -0.207 0.000 1.183 37 L CA 0.045 54.620 54.840 -0.443 0.000 0.933 37 L CB 0.120 41.843 42.059 -0.560 0.000 1.199 37 L HN 0.705 nan 8.230 nan 0.000 0.487 38 Q N 2.164 121.876 119.800 -0.147 0.000 2.119 38 Q HA -0.090 4.250 4.340 0.000 0.000 0.201 38 Q C -0.083 175.865 176.000 -0.086 0.000 0.972 38 Q CA 1.434 57.182 55.803 -0.091 0.000 0.847 38 Q CB 0.173 28.843 28.738 -0.113 0.000 0.903 38 Q HN 0.976 nan 8.270 nan 0.000 0.433 39 D N -4.619 115.703 120.400 -0.131 0.000 2.879 39 D HA 0.171 4.811 4.640 0.000 0.000 0.346 39 D C -0.886 175.288 176.300 -0.210 0.000 1.390 39 D CA -0.566 53.351 54.000 -0.138 0.000 0.838 39 D CB -0.281 40.442 40.800 -0.128 0.000 1.416 39 D HN -0.088 nan 8.370 nan 0.000 0.493 40 N N -1.525 116.970 118.700 -0.341 0.000 2.713 40 N HA -0.181 4.559 4.740 0.000 0.000 0.251 40 N C -0.713 174.667 175.510 -0.217 0.000 1.117 40 N CA 0.969 53.799 53.050 -0.366 0.000 0.770 40 N CB -1.413 36.988 38.487 -0.144 0.000 1.137 40 N HN 0.524 nan 8.380 nan 0.000 0.566 41 I N 0.327 120.803 120.570 -0.157 0.000 2.598 41 I HA 0.103 4.273 4.170 0.000 0.000 0.284 41 I C 0.387 176.556 176.117 0.085 0.000 1.140 41 I CA 0.224 61.492 61.300 -0.053 0.000 1.420 41 I CB 0.493 38.447 38.000 -0.078 0.000 1.387 41 I HN -0.189 nan 8.210 nan 0.000 0.553 42 V N 6.051 125.942 119.914 -0.039 0.000 2.668 42 V HA 0.669 4.789 4.120 0.000 0.000 0.304 42 V C -0.173 175.784 176.094 -0.229 0.000 1.071 42 V CA -0.500 61.719 62.300 -0.135 0.000 0.894 42 V CB 1.802 33.536 31.823 -0.148 0.000 1.008 42 V HN 0.854 nan 8.190 nan 0.000 0.425 43 A N 3.827 126.470 122.820 -0.296 0.000 2.340 43 A HA 0.907 5.227 4.320 0.000 0.000 0.331 43 A C -0.540 176.879 177.584 -0.277 0.000 1.140 43 A CA -0.573 51.257 52.037 -0.346 0.000 0.801 43 A CB 1.459 20.189 19.000 -0.451 0.000 1.234 43 A HN 0.834 nan 8.150 nan 0.000 0.469 44 E N 1.430 121.434 120.200 -0.326 0.000 2.279 44 E HA 0.509 4.859 4.350 0.000 0.000 0.252 44 E C -1.885 174.599 176.600 -0.194 0.000 0.894 44 E CA -0.263 56.031 56.400 -0.177 0.000 0.785 44 E CB 0.675 30.272 29.700 -0.171 0.000 1.237 44 E HN 0.479 nan 8.360 nan 0.000 0.418 45 F N 2.096 121.978 119.950 -0.114 0.000 2.410 45 F HA 0.424 4.951 4.527 0.000 0.000 0.349 45 F C 0.569 176.334 175.800 -0.059 0.000 1.117 45 F CA -0.416 57.535 58.000 -0.083 0.000 1.104 45 F CB 1.974 40.932 39.000 -0.069 0.000 1.122 45 F HN 0.182 nan 8.300 nan 0.000 0.483 46 S N 2.756 118.528 115.700 0.120 0.000 2.541 46 S HA 0.719 5.189 4.470 0.000 0.000 0.280 46 S C -1.650 173.001 174.600 0.086 0.000 1.112 46 S CA -0.694 57.550 58.200 0.074 0.000 0.925 46 S CB 1.620 64.838 63.200 0.031 0.000 1.067 46 S HN 0.555 nan 8.310 nan 0.000 0.479 47 V N 3.986 123.944 119.914 0.073 0.000 2.459 47 V HA 0.655 4.775 4.120 0.000 0.000 0.295 47 V C -0.913 175.223 176.094 0.070 0.000 1.029 47 V CA -0.620 61.730 62.300 0.083 0.000 0.874 47 V CB 1.281 33.142 31.823 0.063 0.000 0.985 47 V HN 1.058 nan 8.190 nan 0.000 0.438 48 D N 3.276 123.734 120.400 0.096 0.000 2.387 48 D HA 0.333 4.973 4.640 0.000 0.000 0.255 48 D C 0.805 177.148 176.300 0.070 0.000 1.081 48 D CA -0.540 53.510 54.000 0.082 0.000 0.994 48 D CB 1.016 41.880 40.800 0.105 0.000 1.127 48 D HN 0.556 nan 8.370 nan 0.000 0.513 49 E N -0.231 120.002 120.200 0.054 0.000 2.136 49 E HA -0.315 4.035 4.350 0.000 0.000 0.202 49 E C 0.671 177.294 176.600 0.038 0.000 1.019 49 E CA 1.098 57.522 56.400 0.040 0.000 0.819 49 E CB -0.243 29.479 29.700 0.036 0.000 0.739 49 E HN 0.523 nan 8.360 nan 0.000 0.458 50 N N 0.084 118.821 118.700 0.061 0.000 3.243 50 N HA -0.033 4.707 4.740 0.000 0.000 0.310 50 N C 0.724 176.204 175.510 -0.049 0.000 1.313 50 N CA 0.515 53.585 53.050 0.033 0.000 1.204 50 N CB -0.011 38.535 38.487 0.098 0.000 1.483 50 N HN 0.249 nan 8.380 nan 0.000 0.553 51 G N 1.140 109.923 108.800 -0.028 0.000 2.375 51 G HA2 -0.325 3.635 3.960 0.000 0.000 0.266 51 G HA3 -0.325 3.635 3.960 0.000 0.000 0.266 51 G C 0.423 175.325 174.900 0.003 0.000 1.020 51 G CA 0.824 45.906 45.100 -0.030 0.000 0.664 51 G HN 0.681 nan 8.290 nan 0.000 0.574 52 H N -0.657 118.476 119.070 0.105 0.000 2.757 52 H HA 0.379 4.935 4.556 0.000 0.000 0.370 52 H C 0.724 176.124 175.328 0.121 0.000 1.172 52 H CA 0.282 56.410 56.048 0.133 0.000 1.426 52 H CB 0.663 30.504 29.762 0.132 0.000 1.438 52 H HN 0.192 nan 8.280 nan 0.000 0.612 53 M N 1.219 120.991 119.600 0.286 0.000 2.436 53 M HA 0.236 4.716 4.480 0.000 0.000 0.331 53 M C -0.749 175.693 176.300 0.237 0.000 1.135 53 M CA -0.443 54.941 55.300 0.141 0.000 0.987 53 M CB 1.340 33.900 32.600 -0.066 0.000 1.687 53 M HN 0.488 nan 8.290 nan 0.000 0.445 54 S N 2.172 117.976 115.700 0.172 0.000 2.536 54 S HA 0.880 5.350 4.470 0.000 0.000 0.287 54 S C -1.045 173.596 174.600 0.068 0.000 1.101 54 S CA -0.944 57.376 58.200 0.201 0.000 0.950 54 S CB 1.966 65.216 63.200 0.083 0.000 1.056 54 S HN 0.769 nan 8.310 nan 0.000 0.481 55 A N 1.797 124.649 122.820 0.054 0.000 2.374 55 A HA 0.922 5.242 4.320 0.000 0.000 0.317 55 A C -0.038 177.359 177.584 -0.311 0.000 1.094 55 A CA -0.842 51.011 52.037 -0.306 0.000 0.765 55 A CB 1.255 19.919 19.000 -0.560 0.000 1.268 55 A HN 0.962 nan 8.150 nan 0.000 0.438 56 T N -1.268 113.089 114.554 -0.329 0.000 2.908 56 T HA 0.870 5.220 4.350 0.000 0.000 0.290 56 T C -0.444 174.078 174.700 -0.297 0.000 1.034 56 T CA -0.154 61.776 62.100 -0.285 0.000 1.010 56 T CB 1.781 70.525 68.868 -0.206 0.000 1.068 56 T HN 2.111 nan 8.240 nan 0.000 0.481 57 A N 1.535 124.197 122.820 -0.265 0.000 2.517 57 A HA 0.751 5.071 4.320 0.000 0.000 0.297 57 A C -0.914 176.547 177.584 -0.205 0.000 1.050 57 A CA -1.019 50.868 52.037 -0.251 0.000 0.694 57 A CB 1.853 20.685 19.000 -0.280 0.000 1.277 57 A HN 0.941 nan 8.150 nan 0.000 0.400 58 K N 0.838 121.137 120.400 -0.167 0.000 2.123 58 K HA 0.795 5.115 4.320 0.000 0.000 0.259 58 K C 0.018 176.536 176.600 -0.137 0.000 0.960 58 K CA 0.550 56.761 56.287 -0.127 0.000 0.872 58 K CB 1.666 34.114 32.500 -0.086 0.000 1.079 58 K HN 1.697 nan 8.250 nan 0.000 0.440 59 G N 2.148 110.867 108.800 -0.135 0.000 2.442 59 G HA2 0.223 4.184 3.960 0.000 0.000 0.296 59 G HA3 0.223 4.184 3.960 0.000 0.000 0.296 59 G C -1.732 173.073 174.900 -0.159 0.000 1.564 59 G CA -0.973 44.035 45.100 -0.152 0.000 0.828 59 G HN 0.535 nan 8.290 nan 0.000 0.571 60 R N 0.066 120.462 120.500 -0.174 0.000 2.308 60 R HA 0.580 4.920 4.340 0.000 0.000 0.305 60 R C -0.293 175.871 176.300 -0.226 0.000 1.053 60 R CA -0.297 55.674 56.100 -0.215 0.000 0.957 60 R CB 1.097 31.201 30.300 -0.328 0.000 1.022 60 R HN 0.800 nan 8.270 nan 0.000 0.461 61 V N 2.127 121.910 119.914 -0.219 0.000 2.525 61 V HA 0.429 4.549 4.120 0.000 0.000 0.299 61 V C -0.310 175.667 176.094 -0.195 0.000 1.034 61 V CA -1.176 61.005 62.300 -0.199 0.000 0.863 61 V CB 1.541 33.242 31.823 -0.203 0.000 0.999 61 V HN 0.795 nan 8.190 nan 0.000 0.423 62 R N 4.217 124.630 120.500 -0.145 0.000 2.893 62 R HA 0.367 4.707 4.340 0.000 0.000 0.243 62 R C -0.536 175.715 176.300 -0.082 0.000 1.481 62 R CA -0.608 55.433 56.100 -0.099 0.000 1.250 62 R CB 0.038 30.304 30.300 -0.057 0.000 1.213 62 R HN 0.738 nan 8.270 nan 0.000 0.609 63 L N 5.221 126.341 121.223 -0.172 0.000 2.615 63 L HA -0.068 4.272 4.340 0.000 0.000 0.271 63 L C 1.334 178.236 176.870 0.054 0.000 1.183 63 L CA 0.622 55.380 54.840 -0.138 0.000 0.933 63 L CB -0.113 41.694 42.059 -0.421 0.000 1.199 63 L HN 0.791 nan 8.230 nan 0.000 0.487 64 L N 3.764 125.027 121.223 0.067 0.000 2.252 64 L HA -0.456 3.884 4.340 0.000 0.000 0.246 64 L C 2.061 179.012 176.870 0.135 0.000 1.123 64 L CA 2.534 57.428 54.840 0.090 0.000 0.844 64 L CB -0.559 41.549 42.059 0.082 0.000 0.970 64 L HN 1.032 nan 8.230 nan 0.000 0.440 65 N N 0.611 119.419 118.700 0.181 0.000 2.731 65 N HA -0.272 4.469 4.740 0.000 0.000 0.199 65 N C 0.322 175.944 175.510 0.186 0.000 1.206 65 N CA 1.331 54.476 53.050 0.159 0.000 0.955 65 N CB -1.231 37.336 38.487 0.134 0.000 0.997 65 N HN 0.703 nan 8.380 nan 0.000 0.449 66 N N -1.246 117.581 118.700 0.212 0.000 2.806 66 N HA -0.126 4.614 4.740 0.000 0.000 0.248 66 N C -0.163 175.519 175.510 0.287 0.000 1.081 66 N CA 0.756 53.916 53.050 0.183 0.000 0.680 66 N CB -1.056 37.501 38.487 0.117 0.000 0.941 66 N HN 0.347 nan 8.380 nan 0.000 0.554 67 W N 0.237 121.562 121.300 0.041 0.000 2.463 67 W HA 0.318 4.978 4.660 0.000 0.000 0.316 67 W C 0.676 177.238 176.519 0.072 0.000 1.170 67 W CA 1.014 58.392 57.345 0.055 0.000 1.355 67 W CB -0.730 28.771 29.460 0.069 0.000 1.159 67 W HN 0.184 nan 8.180 nan 0.000 0.487 68 D N -0.900 119.615 120.400 0.192 0.000 4.248 68 D HA -0.062 4.578 4.640 0.000 0.000 0.248 68 D C -0.377 176.042 176.300 0.198 0.000 1.056 68 D CA 1.194 55.223 54.000 0.049 0.000 1.191 68 D CB -1.267 39.608 40.800 0.126 0.000 0.870 68 D HN 0.198 nan 8.370 nan 0.000 0.410 69 V N -1.035 118.921 119.914 0.069 0.000 4.697 69 V HA -0.330 3.790 4.120 0.000 0.000 0.409 69 V C 0.840 176.895 176.094 -0.066 0.000 0.683 69 V CA 0.422 62.635 62.300 -0.145 0.000 1.630 69 V CB -1.795 29.746 31.823 -0.470 0.000 1.964 69 V HN 0.747 nan 8.190 nan 0.000 0.478 70 c N 6.044 124.666 118.600 0.036 0.000 2.349 70 c HA 0.688 5.258 4.570 0.000 0.000 0.348 70 c C 1.227 175.280 174.090 -0.062 0.000 1.223 70 c CA 0.235 56.566 56.329 0.003 0.000 1.746 70 c CB -0.090 42.458 42.510 0.063 0.000 2.360 70 c HN 1.399 nan 8.230 nan 0.000 0.533 71 A N 4.252 126.994 122.820 -0.131 0.000 2.316 71 A HA 0.443 4.763 4.320 0.000 0.000 0.311 71 A C -0.297 177.194 177.584 -0.153 0.000 1.339 71 A CA -0.316 51.620 52.037 -0.169 0.000 0.960 71 A CB 0.057 18.919 19.000 -0.230 0.000 1.152 71 A HN 0.838 nan 8.150 nan 0.000 0.547 72 D N 3.913 124.238 120.400 -0.125 0.000 2.317 72 D HA 0.386 5.026 4.640 0.000 0.000 0.252 72 D C 0.510 176.716 176.300 -0.157 0.000 1.174 72 D CA 0.196 54.118 54.000 -0.131 0.000 0.866 72 D CB 0.686 41.425 40.800 -0.101 0.000 1.127 72 D HN 0.357 nan 8.370 nan 0.000 0.467 73 M N 1.003 120.484 119.600 -0.198 0.000 2.649 73 M HA 0.563 5.043 4.480 0.000 0.000 0.294 73 M C -0.062 176.040 176.300 -0.329 0.000 1.206 73 M CA -1.209 53.948 55.300 -0.238 0.000 0.928 73 M CB 1.014 33.479 32.600 -0.226 0.000 1.571 73 M HN -0.025 nan 8.290 nan 0.000 0.501 74 V N -0.463 119.130 119.914 -0.534 0.000 2.876 74 V HA 0.910 5.030 4.120 0.000 0.000 0.312 74 V C -0.106 175.487 176.094 -0.834 0.000 1.085 74 V CA -0.649 61.232 62.300 -0.698 0.000 0.945 74 V CB 2.347 33.606 31.823 -0.941 0.000 1.017 74 V HN 1.029 nan 8.190 nan 0.000 0.428 75 G N 1.111 109.535 108.800 -0.627 0.000 2.620 75 G HA2 0.720 4.680 3.960 0.000 0.000 0.301 75 G HA3 0.720 4.680 3.960 0.000 0.000 0.301 75 G C -0.822 173.804 174.900 -0.456 0.000 1.347 75 G CA -0.456 44.289 45.100 -0.592 0.000 0.971 75 G HN 0.771 nan 8.290 nan 0.000 0.488 76 T N -0.884 113.434 114.554 -0.394 0.000 2.881 76 T HA 0.553 4.903 4.350 0.000 0.000 0.291 76 T C -0.856 173.711 174.700 -0.222 0.000 0.990 76 T CA -0.636 61.389 62.100 -0.125 0.000 0.976 76 T CB 1.095 69.983 68.868 0.034 0.000 0.970 76 T HN 0.230 nan 8.240 nan 0.000 0.438 77 F N 2.157 122.100 119.950 -0.012 0.000 2.444 77 F HA 0.396 4.923 4.527 0.000 0.000 0.360 77 F C 1.252 177.161 175.800 0.183 0.000 1.106 77 F CA -0.320 57.697 58.000 0.028 0.000 1.170 77 F CB 0.766 39.672 39.000 -0.157 0.000 1.113 77 F HN 0.506 nan 8.300 nan 0.000 0.521 78 T N 3.675 118.432 114.554 0.340 0.000 2.799 78 T HA 0.208 4.558 4.350 0.000 0.000 0.286 78 T C -0.239 174.747 174.700 0.477 0.000 0.973 78 T CA -0.833 61.489 62.100 0.369 0.000 1.035 78 T CB 0.719 69.731 68.868 0.240 0.000 0.932 78 T HN 0.324 nan 8.240 nan 0.000 0.469 79 D N 2.051 122.719 120.400 0.447 0.000 2.363 79 D HA 0.392 5.032 4.640 0.000 0.000 0.240 79 D C 1.050 177.455 176.300 0.175 0.000 1.236 79 D CA 0.070 54.290 54.000 0.366 0.000 0.927 79 D CB 0.711 41.662 40.800 0.252 0.000 1.150 79 D HN 0.663 nan 8.370 nan 0.000 0.458 80 T N -2.848 111.721 114.554 0.026 0.000 2.591 80 T HA 0.371 4.721 4.350 0.000 0.000 0.274 80 T C 0.653 175.334 174.700 -0.032 0.000 0.945 80 T CA -0.583 61.525 62.100 0.013 0.000 1.087 80 T CB 0.526 69.396 68.868 0.002 0.000 1.416 80 T HN 0.087 nan 8.240 nan 0.000 0.514 81 E N 0.626 120.802 120.200 -0.039 0.000 2.274 81 E HA 0.123 4.473 4.350 0.000 0.000 0.194 81 E C 0.318 176.869 176.600 -0.081 0.000 0.996 81 E CA 0.507 56.881 56.400 -0.043 0.000 0.840 81 E CB 0.030 29.710 29.700 -0.034 0.000 0.772 81 E HN 0.533 nan 8.360 nan 0.000 0.491 82 D N -0.035 120.283 120.400 -0.138 0.000 2.210 82 D HA 0.042 4.682 4.640 0.000 0.000 0.249 82 D C -1.671 174.488 176.300 -0.235 0.000 1.078 82 D CA -2.115 51.772 54.000 -0.189 0.000 0.875 82 D CB 1.439 42.075 40.800 -0.272 0.000 1.175 82 D HN -0.114 nan 8.370 nan 0.000 0.440 83 P HA 0.030 nan 4.420 nan 0.000 0.237 83 P C 0.358 177.481 177.300 -0.294 0.000 1.178 83 P CA 0.324 63.343 63.100 -0.135 0.000 0.766 83 P CB 0.425 32.138 31.700 0.022 0.000 0.876 84 A N -0.534 122.015 122.820 -0.453 0.000 2.430 84 A HA 0.222 4.542 4.320 0.000 0.000 0.243 84 A C 0.591 177.751 177.584 -0.708 0.000 1.254 84 A CA 0.020 51.659 52.037 -0.664 0.000 0.914 84 A CB -0.047 18.687 19.000 -0.444 0.000 0.998 84 A HN 0.088 nan 8.150 nan 0.000 0.515 85 K N -0.183 119.737 120.400 -0.800 0.000 2.443 85 K HA 0.671 4.991 4.320 0.000 0.000 0.252 85 K C -1.703 174.628 176.600 -0.447 0.000 0.933 85 K CA -0.330 55.694 56.287 -0.437 0.000 0.792 85 K CB 1.944 34.209 32.500 -0.392 0.000 1.185 85 K HN 0.174 nan 8.250 nan 0.000 0.425 86 F N 0.331 120.469 119.950 0.315 0.000 2.692 86 F HA 0.517 5.044 4.527 0.000 0.000 0.320 86 F C -0.483 175.515 175.800 0.331 0.000 1.123 86 F CA -1.264 56.933 58.000 0.328 0.000 0.961 86 F CB 1.181 40.452 39.000 0.451 0.000 1.383 86 F HN 0.088 nan 8.300 nan 0.000 0.483 87 K N 0.941 121.629 120.400 0.481 0.000 2.221 87 K HA 0.586 4.906 4.320 0.000 0.000 0.258 87 K C -1.072 175.615 176.600 0.145 0.000 0.944 87 K CA -0.510 55.950 56.287 0.288 0.000 0.823 87 K CB 1.977 34.594 32.500 0.196 0.000 1.113 87 K HN 0.644 nan 8.250 nan 0.000 0.431 88 M N 2.866 122.479 119.600 0.020 0.000 2.129 88 M HA 0.233 4.713 4.480 0.000 0.000 0.348 88 M C -0.866 175.369 176.300 -0.107 0.000 1.116 88 M CA -0.470 54.653 55.300 -0.294 0.000 1.022 88 M CB 0.644 33.080 32.600 -0.273 0.000 1.599 88 M HN 0.385 nan 8.290 nan 0.000 0.449 89 K N 5.895 126.236 120.400 -0.099 0.000 2.253 89 K HA 0.288 4.608 4.320 0.000 0.000 0.277 89 K C -1.657 174.993 176.600 0.083 0.000 1.053 89 K CA -0.486 55.839 56.287 0.062 0.000 0.892 89 K CB 0.677 33.291 32.500 0.191 0.000 1.102 89 K HN 0.645 nan 8.250 nan 0.000 0.469 90 Y N 2.415 122.711 120.300 -0.006 0.000 2.534 90 Y HA 0.774 5.325 4.550 0.000 0.000 0.329 90 Y C -0.833 175.158 175.900 0.152 0.000 1.154 90 Y CA -0.978 57.051 58.100 -0.117 0.000 1.192 90 Y CB 0.765 39.132 38.460 -0.155 0.000 1.275 90 Y HN 0.702 nan 8.280 nan 0.000 0.491 91 W N -0.069 121.268 121.300 0.061 0.000 2.929 91 W HA 0.746 5.406 4.660 0.000 0.000 0.363 91 W C -1.463 175.043 176.519 -0.022 0.000 1.168 91 W CA -1.719 55.605 57.345 -0.035 0.000 1.163 91 W CB 0.690 30.099 29.460 -0.084 0.000 1.455 91 W HN 0.840 nan 8.180 nan 0.000 0.568 92 G N 0.117 109.057 108.800 0.235 0.000 2.454 92 G HA2 0.499 4.459 3.960 0.000 0.000 0.329 92 G HA3 0.499 4.459 3.960 0.000 0.000 0.329 92 G C 0.275 175.265 174.900 0.150 0.000 1.177 92 G CA -0.462 44.666 45.100 0.048 0.000 0.951 92 G HN 1.345 nan 8.290 nan 0.000 0.485 93 V N -1.220 118.722 119.914 0.048 0.000 2.720 93 V HA 0.214 4.334 4.120 0.000 0.000 0.256 93 V C 1.398 177.538 176.094 0.078 0.000 1.082 93 V CA 1.355 63.703 62.300 0.079 0.000 1.101 93 V CB -1.334 30.510 31.823 0.035 0.000 0.693 93 V HN 0.887 nan 8.190 nan 0.000 0.479 94 A N 0.783 123.619 122.820 0.028 0.000 2.304 94 A HA 0.623 4.943 4.320 0.000 0.000 0.323 94 A C 1.266 178.888 177.584 0.064 0.000 1.195 94 A CA 0.218 52.306 52.037 0.085 0.000 0.826 94 A CB 1.296 20.350 19.000 0.089 0.000 1.184 94 A HN 0.503 nan 8.150 nan 0.000 0.496 95 S N 1.509 117.302 115.700 0.154 0.000 2.474 95 S HA -0.157 4.313 4.470 0.000 0.000 0.235 95 S C 1.133 175.824 174.600 0.152 0.000 0.997 95 S CA 1.500 59.769 58.200 0.116 0.000 0.949 95 S CB -0.738 62.522 63.200 0.101 0.000 0.766 95 S HN 1.206 nan 8.310 nan 0.000 0.517 96 F N 1.058 121.043 119.950 0.057 0.000 2.802 96 F HA 0.513 5.040 4.527 0.000 0.000 0.300 96 F C 0.247 176.070 175.800 0.037 0.000 1.168 96 F CA -1.147 56.886 58.000 0.055 0.000 1.433 96 F CB -0.769 38.283 39.000 0.087 0.000 1.115 96 F HN 0.039 nan 8.300 nan 0.000 0.582 97 L N 0.984 121.945 121.223 -0.437 0.000 2.379 97 L HA 0.279 4.619 4.340 0.000 0.000 0.269 97 L C 0.629 177.440 176.870 -0.098 0.000 1.084 97 L CA -0.846 53.772 54.840 -0.370 0.000 0.802 97 L CB 0.909 42.699 42.059 -0.449 0.000 1.175 97 L HN -0.001 nan 8.230 nan 0.000 0.448 98 Q N 2.360 122.139 119.800 -0.035 0.000 2.292 98 Q HA -0.026 4.314 4.340 0.000 0.000 0.290 98 Q C -0.799 175.210 176.000 0.015 0.000 1.161 98 Q CA 0.459 56.290 55.803 0.046 0.000 0.974 98 Q CB 0.233 29.070 28.738 0.166 0.000 1.136 98 Q HN 0.341 nan 8.270 nan 0.000 0.398 99 K N 1.547 121.876 120.400 -0.117 0.000 2.237 99 K HA 0.620 4.940 4.320 0.000 0.000 0.270 99 K C 0.159 176.340 176.600 -0.699 0.000 1.015 99 K CA -0.113 55.955 56.287 -0.365 0.000 0.949 99 K CB 1.284 33.703 32.500 -0.134 0.000 0.976 99 K HN 0.677 nan 8.250 nan 0.000 0.472 100 G N 1.045 109.241 108.800 -1.006 0.000 2.430 100 G HA2 0.221 4.181 3.960 0.000 0.000 0.300 100 G HA3 0.221 4.181 3.960 0.000 0.000 0.300 100 G C -1.729 173.011 174.900 -0.267 0.000 1.330 100 G CA -0.917 43.801 45.100 -0.638 0.000 0.813 100 G HN 0.609 nan 8.290 nan 0.000 0.487 101 N N 0.340 119.031 118.700 -0.015 0.000 2.410 101 N HA 0.495 5.235 4.740 0.000 0.000 0.287 101 N C -1.992 173.624 175.510 0.175 0.000 1.044 101 N CA -0.623 52.480 53.050 0.088 0.000 0.881 101 N CB 2.089 40.612 38.487 0.060 0.000 1.405 101 N HN 0.288 nan 8.380 nan 0.000 0.490 102 D N 0.775 121.325 120.400 0.250 0.000 2.481 102 D HA 0.227 4.867 4.640 0.000 0.000 0.244 102 D C -0.741 175.679 176.300 0.200 0.000 1.057 102 D CA -0.321 53.836 54.000 0.263 0.000 0.848 102 D CB 1.608 42.664 40.800 0.426 0.000 1.388 102 D HN 0.342 nan 8.370 nan 0.000 0.475 103 D N 0.254 120.711 120.400 0.095 0.000 2.368 103 D HA 0.036 4.676 4.640 0.000 0.000 0.240 103 D C -0.137 176.258 176.300 0.158 0.000 1.169 103 D CA 0.624 54.680 54.000 0.093 0.000 0.906 103 D CB 0.820 41.532 40.800 -0.145 0.000 1.187 103 D HN 0.398 nan 8.370 nan 0.000 0.435 104 H N 0.782 119.999 119.070 0.244 0.000 2.750 104 H HA 0.181 4.737 4.556 0.000 0.000 0.261 104 H C -1.301 174.339 175.328 0.521 0.000 1.387 104 H CA -0.695 55.558 56.048 0.342 0.000 1.557 104 H CB 0.001 30.083 29.762 0.533 0.000 1.756 104 H HN 0.224 nan 8.280 nan 0.000 0.580 105 W N 4.564 125.875 121.300 0.019 0.000 2.315 105 W HA 0.295 4.955 4.660 0.000 0.000 0.316 105 W C -0.325 176.081 176.519 -0.188 0.000 1.211 105 W CA -1.154 56.163 57.345 -0.048 0.000 1.201 105 W CB 0.525 29.985 29.460 0.001 0.000 1.184 105 W HN 0.376 nan 8.180 nan 0.000 0.544 106 I N 6.293 126.793 120.570 -0.117 0.000 2.269 106 I HA -0.019 4.151 4.170 0.000 0.000 0.293 106 I C 1.159 177.150 176.117 -0.210 0.000 1.106 106 I CA -0.793 60.318 61.300 -0.316 0.000 1.248 106 I CB -0.277 37.251 38.000 -0.787 0.000 1.444 106 I HN 0.283 nan 8.210 nan 0.000 0.497 107 I N 2.755 123.267 120.570 -0.097 0.000 2.226 107 I HA -0.115 4.055 4.170 0.000 0.000 0.245 107 I C 0.868 176.890 176.117 -0.158 0.000 1.100 107 I CA 1.422 62.666 61.300 -0.094 0.000 1.374 107 I CB -0.690 37.256 38.000 -0.090 0.000 1.057 107 I HN 0.518 nan 8.210 nan 0.000 0.413 108 D N -1.235 119.034 120.400 -0.217 0.000 2.648 108 D HA 0.379 5.019 4.640 0.000 0.000 0.244 108 D C -1.097 174.887 176.300 -0.526 0.000 1.244 108 D CA -0.196 53.626 54.000 -0.297 0.000 0.772 108 D CB 2.132 42.812 40.800 -0.200 0.000 1.379 108 D HN -0.055 nan 8.370 nan 0.000 0.428 109 T N 0.920 115.049 114.554 -0.709 0.000 4.391 109 T HA 0.315 4.665 4.350 0.000 0.000 0.384 109 T C -2.172 172.092 174.700 -0.727 0.000 1.000 109 T CA -0.682 60.919 62.100 -0.832 0.000 1.038 109 T CB -0.023 68.621 68.868 -0.373 0.000 1.175 109 T HN 0.374 nan 8.240 nan 0.000 0.466 110 D N 4.331 124.398 120.400 -0.556 0.000 2.393 110 D HA 0.259 4.899 4.640 0.000 0.000 0.232 110 D C 0.931 177.293 176.300 0.103 0.000 1.192 110 D CA -0.589 53.331 54.000 -0.135 0.000 0.882 110 D CB 0.272 41.196 40.800 0.207 0.000 1.038 110 D HN 0.495 nan 8.370 nan 0.000 0.499 111 Y N 1.312 121.783 120.300 0.284 0.000 2.405 111 Y HA -0.258 4.292 4.550 0.000 0.000 0.282 111 Y C 1.930 178.016 175.900 0.309 0.000 1.182 111 Y CA 1.286 59.638 58.100 0.420 0.000 1.312 111 Y CB -0.574 38.023 38.460 0.229 0.000 0.971 111 Y HN 0.580 nan 8.280 nan 0.000 0.560 112 E N -1.961 118.452 120.200 0.355 0.000 2.479 112 E HA 0.064 4.414 4.350 0.000 0.000 0.193 112 E C 0.784 177.517 176.600 0.222 0.000 1.049 112 E CA 1.130 57.650 56.400 0.201 0.000 0.870 112 E CB 0.043 29.837 29.700 0.157 0.000 0.944 112 E HN 0.422 nan 8.360 nan 0.000 0.492 113 T N -0.519 114.279 114.554 0.406 0.000 3.491 113 T HA 0.148 4.498 4.350 0.000 0.000 0.284 113 T C -0.220 174.997 174.700 0.863 0.000 0.905 113 T CA 0.178 62.578 62.100 0.500 0.000 1.017 113 T CB 0.163 69.242 68.868 0.351 0.000 1.202 113 T HN 0.262 nan 8.240 nan 0.000 0.518 114 F N 0.730 120.997 119.950 0.528 0.000 2.894 114 F HA 0.931 5.458 4.527 0.000 0.000 0.332 114 F C -1.784 174.191 175.800 0.291 0.000 1.192 114 F CA -2.055 56.272 58.000 0.545 0.000 0.980 114 F CB 1.089 40.260 39.000 0.286 0.000 1.448 114 F HN 0.156 nan 8.300 nan 0.000 0.514 115 A N 0.905 123.717 122.820 -0.013 0.000 2.472 115 A HA 0.561 4.881 4.320 0.000 0.000 0.312 115 A C -1.849 175.745 177.584 0.017 0.000 1.023 115 A CA -0.476 51.418 52.037 -0.239 0.000 0.938 115 A CB -0.065 18.822 19.000 -0.188 0.000 1.176 115 A HN 1.222 nan 8.150 nan 0.000 0.366 116 V N 2.413 122.300 119.914 -0.044 0.000 2.834 116 V HA 0.626 4.746 4.120 0.000 0.000 0.301 116 V C 0.582 176.679 176.094 0.004 0.000 1.066 116 V CA -0.376 61.941 62.300 0.028 0.000 1.052 116 V CB 1.548 33.375 31.823 0.007 0.000 1.021 116 V HN 0.948 nan 8.190 nan 0.000 0.480 117 Q N 2.031 121.839 119.800 0.014 0.000 2.399 117 Q HA 0.520 4.860 4.340 0.000 0.000 0.276 117 Q C -2.217 173.775 176.000 -0.013 0.000 1.098 117 Q CA -0.638 55.159 55.803 -0.010 0.000 0.827 117 Q CB 2.774 31.547 28.738 0.058 0.000 1.386 117 Q HN 0.773 nan 8.270 nan 0.000 0.443 118 Y N 0.098 120.237 120.300 -0.267 0.000 2.581 118 Y HA 0.514 5.064 4.550 0.000 0.000 0.337 118 Y C -1.753 173.782 175.900 -0.609 0.000 1.108 118 Y CA -0.410 57.440 58.100 -0.417 0.000 1.033 118 Y CB 2.198 40.482 38.460 -0.293 0.000 1.318 118 Y HN 0.582 nan 8.280 nan 0.000 0.459 119 S N 4.202 119.035 115.700 -1.445 0.000 2.605 119 S HA 0.368 4.838 4.470 0.000 0.000 0.279 119 S C -1.878 172.000 174.600 -1.203 0.000 1.166 119 S CA -0.546 56.884 58.200 -1.284 0.000 0.975 119 S CB 0.254 62.806 63.200 -1.080 0.000 1.111 119 S HN 0.991 nan 8.310 nan 0.000 0.465 120 c N 6.079 124.075 118.600 -1.007 0.000 2.307 120 c HA 0.633 5.203 4.570 0.000 0.000 0.340 120 c C 1.526 175.439 174.090 -0.295 0.000 1.275 120 c CA -0.387 55.588 56.329 -0.591 0.000 1.811 120 c CB -0.122 42.091 42.510 -0.494 0.000 2.372 120 c HN 1.090 nan 8.230 nan 0.000 0.531 121 R N 2.344 122.739 120.500 -0.174 0.000 2.142 121 R HA 0.218 4.558 4.340 0.000 0.000 0.204 121 R C -0.470 175.799 176.300 -0.051 0.000 1.059 121 R CA 0.225 56.281 56.100 -0.074 0.000 1.055 121 R CB 0.095 30.373 30.300 -0.037 0.000 0.976 121 R HN 0.563 nan 8.270 nan 0.000 0.483 122 L N 1.534 122.723 121.223 -0.056 0.000 2.356 122 L HA 0.428 4.768 4.340 0.000 0.000 0.277 122 L C -1.415 175.436 176.870 -0.031 0.000 0.996 122 L CA -0.859 53.961 54.840 -0.034 0.000 0.822 122 L CB 1.718 43.760 42.059 -0.029 0.000 1.256 122 L HN -0.169 nan 8.230 nan 0.000 0.413 123 L N 5.400 126.612 121.223 -0.017 0.000 2.295 123 L HA 0.498 4.838 4.340 0.000 0.000 0.285 123 L C 0.139 177.007 176.870 -0.004 0.000 1.035 123 L CA 0.114 54.950 54.840 -0.008 0.000 0.806 123 L CB 0.904 42.964 42.059 0.002 0.000 1.214 123 L HN 0.682 nan 8.230 nan 0.000 0.426 124 N N 3.421 122.120 118.700 -0.001 0.000 2.371 124 N HA 0.026 4.766 4.740 0.000 0.000 0.243 124 N C 0.932 176.441 175.510 -0.003 0.000 1.287 124 N CA -0.512 52.537 53.050 -0.002 0.000 0.911 124 N CB 0.790 39.277 38.487 -0.000 0.000 1.142 124 N HN 0.543 nan 8.380 nan 0.000 0.451 125 L N 1.102 122.324 121.223 -0.003 0.000 2.012 125 L HA -0.201 4.139 4.340 0.000 0.000 0.210 125 L C 1.896 178.762 176.870 -0.006 0.000 1.073 125 L CA 1.766 56.604 54.840 -0.004 0.000 0.748 125 L CB -1.501 40.556 42.059 -0.003 0.000 0.891 125 L HN 0.666 nan 8.230 nan 0.000 0.431 126 D N -1.027 119.368 120.400 -0.008 0.000 2.378 126 D HA 0.005 4.645 4.640 0.000 0.000 0.227 126 D C 1.544 177.832 176.300 -0.019 0.000 1.012 126 D CA 0.992 54.985 54.000 -0.012 0.000 0.905 126 D CB 0.054 40.847 40.800 -0.011 0.000 0.895 126 D HN 0.431 nan 8.370 nan 0.000 0.532 127 G N 0.042 108.832 108.800 -0.017 0.000 2.213 127 G HA2 -0.253 3.707 3.960 0.000 0.000 0.226 127 G HA3 -0.253 3.707 3.960 0.000 0.000 0.226 127 G C 0.504 175.385 174.900 -0.031 0.000 0.992 127 G CA 0.260 45.344 45.100 -0.026 0.000 0.632 127 G HN 0.747 nan 8.290 nan 0.000 0.511 128 T N -1.109 113.434 114.554 -0.018 0.000 2.930 128 T HA 0.414 4.764 4.350 0.000 0.000 0.306 128 T C 0.937 175.656 174.700 0.032 0.000 1.045 128 T CA 0.150 62.253 62.100 0.005 0.000 1.134 128 T CB 1.618 70.495 68.868 0.015 0.000 0.961 128 T HN 1.194 nan 8.240 nan 0.000 0.545 129 c N 3.199 121.848 118.600 0.081 0.000 2.648 129 c HA 0.566 5.136 4.570 0.000 0.000 0.415 129 c C 1.761 175.866 174.090 0.025 0.000 1.366 129 c CA 0.127 56.493 56.329 0.061 0.000 1.756 129 c CB -1.486 41.093 42.510 0.114 0.000 2.549 129 c HN 1.077 nan 8.230 nan 0.000 0.597 130 A N 3.725 126.542 122.820 -0.005 0.000 1.878 130 A HA 0.136 4.456 4.320 0.000 0.000 0.213 130 A C 0.747 178.311 177.584 -0.033 0.000 1.192 130 A CA 1.032 53.061 52.037 -0.013 0.000 0.619 130 A CB -0.273 18.718 19.000 -0.015 0.000 0.837 130 A HN 0.870 nan 8.150 nan 0.000 0.446 131 D N 0.063 120.429 120.400 -0.056 0.000 2.381 131 D HA 0.511 5.151 4.640 0.000 0.000 0.235 131 D C -0.915 175.306 176.300 -0.132 0.000 1.068 131 D CA 0.204 54.154 54.000 -0.083 0.000 0.832 131 D CB 0.976 41.731 40.800 -0.074 0.000 1.101 131 D HN 0.225 nan 8.370 nan 0.000 0.515 132 S N 2.471 118.073 115.700 -0.163 0.000 2.572 132 S HA 0.587 5.057 4.470 0.000 0.000 0.274 132 S C -0.887 173.539 174.600 -0.290 0.000 1.150 132 S CA -1.016 57.019 58.200 -0.274 0.000 0.944 132 S CB 0.528 63.588 63.200 -0.232 0.000 1.071 132 S HN 0.381 nan 8.310 nan 0.000 0.479 133 Y N -0.030 119.948 120.300 -0.536 0.000 2.534 133 Y HA 0.906 5.456 4.550 0.000 0.000 0.329 133 Y C -0.031 175.587 175.900 -0.470 0.000 1.154 133 Y CA -1.421 56.323 58.100 -0.595 0.000 1.192 133 Y CB 1.258 39.191 38.460 -0.878 0.000 1.275 133 Y HN 0.777 nan 8.280 nan 0.000 0.491 134 S N 1.053 116.489 115.700 -0.441 0.000 2.543 134 S HA 0.694 5.164 4.470 0.000 0.000 0.271 134 S C -2.074 172.296 174.600 -0.382 0.000 1.148 134 S CA -0.598 57.419 58.200 -0.306 0.000 0.914 134 S CB 0.404 63.556 63.200 -0.079 0.000 1.096 134 S HN 0.498 nan 8.310 nan 0.000 0.471 135 F N 2.290 122.194 119.950 -0.077 0.000 2.522 135 F HA 0.611 5.138 4.527 0.000 0.000 0.324 135 F C -0.055 175.603 175.800 -0.236 0.000 1.077 135 F CA -0.780 57.063 58.000 -0.262 0.000 0.944 135 F CB 2.021 40.459 39.000 -0.936 0.000 1.175 135 F HN 0.273 nan 8.300 nan 0.000 0.468 136 V N 4.184 124.166 119.914 0.112 0.000 2.311 136 V HA 0.271 4.391 4.120 0.000 0.000 0.275 136 V C -0.769 175.453 176.094 0.213 0.000 1.022 136 V CA -0.626 61.776 62.300 0.170 0.000 0.830 136 V CB 0.326 32.286 31.823 0.229 0.000 1.012 136 V HN 0.398 nan 8.190 nan 0.000 0.452 137 F N 3.755 123.877 119.950 0.287 0.000 2.391 137 F HA 0.709 5.236 4.527 0.000 0.000 0.359 137 F C 0.694 176.753 175.800 0.431 0.000 1.122 137 F CA -0.740 57.424 58.000 0.273 0.000 1.120 137 F CB 1.303 40.330 39.000 0.045 0.000 1.142 137 F HN 0.524 nan 8.300 nan 0.000 0.483 138 A N 4.189 127.286 122.820 0.462 0.000 2.282 138 A HA 0.596 4.916 4.320 0.000 0.000 0.319 138 A C 1.127 179.003 177.584 0.486 0.000 1.121 138 A CA -0.635 51.622 52.037 0.366 0.000 0.836 138 A CB 0.816 19.697 19.000 -0.198 0.000 1.146 138 A HN 0.850 nan 8.150 nan 0.000 0.494 139 R N -0.690 120.021 120.500 0.351 0.000 2.300 139 R HA 0.073 4.413 4.340 0.000 0.000 0.199 139 R C -0.753 175.599 176.300 0.087 0.000 0.920 139 R CA 0.705 56.840 56.100 0.059 0.000 1.046 139 R CB 0.243 30.431 30.300 -0.187 0.000 0.984 139 R HN 0.828 nan 8.270 nan 0.000 0.493 140 D N -0.982 119.446 120.400 0.047 0.000 2.787 140 D HA 0.165 4.805 4.640 0.000 0.000 0.246 140 D C -2.043 174.112 176.300 -0.242 0.000 1.150 140 D CA -2.387 51.546 54.000 -0.111 0.000 0.864 140 D CB 2.147 42.917 40.800 -0.050 0.000 1.481 140 D HN -0.204 nan 8.370 nan 0.000 0.509 141 P HA -0.002 nan 4.420 nan 0.000 0.241 141 P C 0.607 177.693 177.300 -0.357 0.000 1.191 141 P CA 0.205 62.904 63.100 -0.669 0.000 0.771 141 P CB 0.326 31.314 31.700 -1.186 0.000 0.929 142 S N -0.705 114.857 115.700 -0.230 0.000 2.447 142 S HA 0.214 4.684 4.470 0.000 0.000 0.233 142 S C 1.429 175.975 174.600 -0.091 0.000 1.006 142 S CA 1.035 59.159 58.200 -0.127 0.000 0.957 142 S CB -0.483 62.671 63.200 -0.077 0.000 0.773 142 S HN 0.513 nan 8.310 nan 0.000 0.507 143 G N 1.021 109.750 108.800 -0.118 0.000 2.260 143 G HA2 0.286 4.246 3.960 0.000 0.000 0.250 143 G HA3 0.286 4.246 3.960 0.000 0.000 0.250 143 G C -1.655 173.214 174.900 -0.051 0.000 1.340 143 G CA -0.519 44.503 45.100 -0.129 0.000 1.056 143 G HN 0.495 nan 8.290 nan 0.000 0.471 144 F N -0.782 119.189 119.950 0.035 0.000 2.668 144 F HA 0.837 5.364 4.527 0.000 0.000 0.309 144 F C 0.314 176.110 175.800 -0.006 0.000 1.117 144 F CA -1.548 56.471 58.000 0.030 0.000 0.951 144 F CB 0.416 39.459 39.000 0.072 0.000 1.323 144 F HN 0.932 nan 8.300 nan 0.000 0.451 145 S N 2.504 118.309 115.700 0.174 0.000 2.574 145 S HA 0.008 4.478 4.470 0.000 0.000 0.302 145 S C -1.541 173.026 174.600 -0.055 0.000 1.270 145 S CA -0.069 58.146 58.200 0.025 0.000 1.040 145 S CB -0.061 63.124 63.200 -0.024 0.000 0.767 145 S HN 0.724 nan 8.310 nan 0.000 0.494 146 P HA -0.188 nan 4.420 nan 0.000 0.218 146 P C 0.842 178.053 177.300 -0.148 0.000 1.148 146 P CA 1.308 64.361 63.100 -0.078 0.000 0.822 146 P CB 0.164 31.836 31.700 -0.046 0.000 0.784 147 Q N 0.509 120.211 119.800 -0.164 0.000 1.990 147 Q HA -0.098 4.242 4.340 0.000 0.000 0.200 147 Q C 2.416 178.215 176.000 -0.335 0.000 0.980 147 Q CA 1.858 57.545 55.803 -0.193 0.000 0.832 147 Q CB -1.692 26.958 28.738 -0.148 0.000 0.897 147 Q HN 0.237 nan 8.270 nan 0.000 0.427 148 V N -1.477 118.153 119.914 -0.473 0.000 2.626 148 V HA -0.231 3.889 4.120 0.000 0.000 0.252 148 V C 2.124 177.616 176.094 -1.004 0.000 1.067 148 V CA 1.805 63.568 62.300 -0.894 0.000 1.081 148 V CB -0.766 30.476 31.823 -0.968 0.000 0.686 148 V HN 0.285 nan 8.190 nan 0.000 0.468 149 Q N 0.749 120.132 119.800 -0.695 0.000 2.084 149 Q HA -0.224 4.116 4.340 0.000 0.000 0.202 149 Q C 2.433 178.251 176.000 -0.303 0.000 0.978 149 Q CA 2.017 57.549 55.803 -0.452 0.000 0.844 149 Q CB -0.164 28.486 28.738 -0.148 0.000 0.898 149 Q HN 0.736 nan 8.270 nan 0.000 0.426 150 K N 0.277 120.518 120.400 -0.265 0.000 2.288 150 K HA -0.103 4.217 4.320 0.000 0.000 0.201 150 K C 1.725 178.209 176.600 -0.193 0.000 1.048 150 K CA 0.714 56.891 56.287 -0.184 0.000 0.956 150 K CB 0.042 32.456 32.500 -0.144 0.000 0.746 150 K HN 0.258 nan 8.250 nan 0.000 0.461 151 I N 0.167 120.560 120.570 -0.294 0.000 2.233 151 I HA -0.208 3.962 4.170 0.000 0.000 0.243 151 I C 2.284 178.329 176.117 -0.119 0.000 1.093 151 I CA 0.505 61.676 61.300 -0.214 0.000 1.380 151 I CB -0.241 37.567 38.000 -0.320 0.000 1.067 151 I HN -0.097 nan 8.210 nan 0.000 0.413 152 V N 2.165 121.963 119.914 -0.194 0.000 2.343 152 V HA -0.293 3.827 4.120 0.000 0.000 0.247 152 V C 2.810 178.857 176.094 -0.078 0.000 1.051 152 V CA 2.467 64.752 62.300 -0.025 0.000 1.036 152 V CB -0.643 31.173 31.823 -0.012 0.000 0.654 152 V HN 0.532 nan 8.190 nan 0.000 0.451 153 R N 0.265 120.698 120.500 -0.111 0.000 2.091 153 R HA -0.249 4.091 4.340 0.000 0.000 0.238 153 R C 2.065 178.308 176.300 -0.094 0.000 1.136 153 R CA 2.225 58.258 56.100 -0.112 0.000 0.959 153 R CB -0.896 29.352 30.300 -0.085 0.000 0.856 153 R HN 0.478 nan 8.270 nan 0.000 0.437 154 Q N 0.291 120.045 119.800 -0.077 0.000 1.956 154 Q HA -0.123 4.217 4.340 0.000 0.000 0.208 154 Q C 2.143 178.108 176.000 -0.059 0.000 0.998 154 Q CA 2.107 57.875 55.803 -0.057 0.000 0.855 154 Q CB -0.039 28.670 28.738 -0.048 0.000 0.928 154 Q HN 0.227 nan 8.270 nan 0.000 0.418 155 R N 0.313 120.783 120.500 -0.050 0.000 2.134 155 R HA -0.232 4.109 4.340 0.000 0.000 0.248 155 R C 2.206 178.439 176.300 -0.111 0.000 1.143 155 R CA 2.028 58.089 56.100 -0.065 0.000 0.957 155 R CB -0.955 29.329 30.300 -0.027 0.000 0.867 155 R HN 0.546 nan 8.270 nan 0.000 0.441 156 Q N -0.075 119.652 119.800 -0.122 0.000 2.152 156 Q HA -0.214 4.126 4.340 0.000 0.000 0.206 156 Q C 1.897 177.849 176.000 -0.079 0.000 0.985 156 Q CA 1.698 57.421 55.803 -0.134 0.000 0.863 156 Q CB -0.115 28.464 28.738 -0.266 0.000 0.904 156 Q HN 0.205 nan 8.270 nan 0.000 0.422 157 E N 0.627 120.786 120.200 -0.068 0.000 2.285 157 E HA -0.125 4.225 4.350 0.000 0.000 0.194 157 E C 1.233 177.807 176.600 -0.044 0.000 0.997 157 E CA 0.845 57.222 56.400 -0.038 0.000 0.845 157 E CB 0.179 29.864 29.700 -0.025 0.000 0.782 157 E HN 0.342 nan 8.360 nan 0.000 0.491 158 E N -0.275 119.880 120.200 -0.075 0.000 2.106 158 E HA -0.080 4.270 4.350 0.000 0.000 0.192 158 E C 1.691 178.204 176.600 -0.146 0.000 0.984 158 E CA 0.711 57.075 56.400 -0.060 0.000 0.806 158 E CB -0.048 29.613 29.700 -0.064 0.000 0.750 158 E HN 0.284 nan 8.360 nan 0.000 0.458 159 L N 0.071 121.069 121.223 -0.374 0.000 2.622 159 L HA -0.068 4.272 4.340 0.000 0.000 0.233 159 L C 0.729 177.427 176.870 -0.286 0.000 1.156 159 L CA -0.120 54.261 54.840 -0.764 0.000 0.866 159 L CB -0.327 41.254 42.059 -0.797 0.000 0.980 159 L HN 0.336 nan 8.230 nan 0.000 0.448 160 c N -1.179 117.383 118.600 -0.063 0.000 4.378 160 c HA -0.214 4.356 4.570 0.000 0.000 0.279 160 c C 1.669 175.771 174.090 0.020 0.000 1.481 160 c CA 0.326 56.667 56.329 0.021 0.000 1.849 160 c CB -2.690 39.875 42.510 0.092 0.000 1.542 160 c HN 0.515 nan 8.230 nan 0.000 0.743 161 L N 0.186 121.419 121.223 0.016 0.000 2.627 161 L HA 0.322 4.662 4.340 0.000 0.000 0.232 161 L C 1.437 178.424 176.870 0.194 0.000 1.150 161 L CA 0.590 55.479 54.840 0.083 0.000 0.917 161 L CB -0.320 41.804 42.059 0.108 0.000 1.104 161 L HN 0.502 nan 8.230 nan 0.000 0.445 162 A N 0.514 123.403 122.820 0.116 0.000 2.401 162 A HA 0.475 4.795 4.320 0.000 0.000 0.259 162 A C 0.969 178.614 177.584 0.101 0.000 1.103 162 A CA -0.076 52.027 52.037 0.110 0.000 0.789 162 A CB 0.109 19.127 19.000 0.030 0.000 1.035 162 A HN 0.552 nan 8.150 nan 0.000 0.491 163 R N 0.017 120.592 120.500 0.124 0.000 3.686 163 R HA -0.141 4.199 4.340 0.000 0.000 0.474 163 R C 0.061 176.413 176.300 0.087 0.000 0.959 163 R CA 1.388 57.541 56.100 0.088 0.000 1.229 163 R CB -1.553 28.777 30.300 0.050 0.000 1.907 163 R HN 0.793 nan 8.270 nan 0.000 0.511 164 Q N -0.450 119.418 119.800 0.115 0.000 2.165 164 Q HA 0.296 4.636 4.340 0.000 0.000 0.245 164 Q C -1.189 174.784 176.000 -0.046 0.000 0.841 164 Q CA 0.025 55.831 55.803 0.005 0.000 1.078 164 Q CB 0.653 29.344 28.738 -0.078 0.000 1.169 164 Q HN 0.200 nan 8.270 nan 0.000 0.475 165 Y N 0.296 120.592 120.300 -0.007 0.000 2.420 165 Y HA 0.538 5.088 4.550 0.000 0.000 0.334 165 Y C 0.175 176.082 175.900 0.013 0.000 1.094 165 Y CA -0.863 57.236 58.100 -0.003 0.000 1.126 165 Y CB 1.196 39.661 38.460 0.007 0.000 1.217 165 Y HN -0.004 nan 8.280 nan 0.000 0.462 166 R N 1.184 121.766 120.500 0.137 0.000 2.808 166 R HA 0.730 5.070 4.340 0.000 0.000 0.272 166 R C -2.034 174.339 176.300 0.122 0.000 0.995 166 R CA -1.122 55.040 56.100 0.104 0.000 0.917 166 R CB 1.126 31.459 30.300 0.054 0.000 1.217 166 R HN 0.385 nan 8.270 nan 0.000 0.471 167 L N 1.421 122.706 121.223 0.103 0.000 2.439 167 L HA 0.447 4.788 4.340 0.000 0.000 0.261 167 L C -0.212 176.722 176.870 0.107 0.000 1.153 167 L CA -0.588 54.320 54.840 0.113 0.000 0.808 167 L CB 1.025 43.141 42.059 0.094 0.000 1.126 167 L HN 0.587 nan 8.230 nan 0.000 0.460 168 I N 3.832 124.485 120.570 0.139 0.000 2.362 168 I HA 0.318 4.488 4.170 0.000 0.000 0.289 168 I C -2.037 174.162 176.117 0.136 0.000 0.994 168 I CA -1.744 59.623 61.300 0.112 0.000 1.158 168 I CB 1.680 39.783 38.000 0.172 0.000 1.315 168 I HN 0.453 nan 8.210 nan 0.000 0.451 169 P HA 0.180 nan 4.420 nan 0.000 0.275 169 P C -1.077 176.216 177.300 -0.011 0.000 1.228 169 P CA -0.062 63.084 63.100 0.078 0.000 0.786 169 P CB 0.491 32.213 31.700 0.037 0.000 0.927 170 H N 2.606 121.710 119.070 0.057 0.000 2.708 170 H HA 0.168 4.724 4.556 0.000 0.000 0.320 170 H C 0.345 175.708 175.328 0.058 0.000 0.991 170 H CA -0.332 55.757 56.048 0.068 0.000 1.243 170 H CB 1.191 30.999 29.762 0.076 0.000 1.446 170 H HN 0.474 nan 8.280 nan 0.000 0.502 171 N N 1.211 119.985 118.700 0.123 0.000 2.193 171 N HA 0.087 4.827 4.740 0.000 0.000 0.210 171 N C 1.251 176.825 175.510 0.106 0.000 1.215 171 N CA 0.382 53.496 53.050 0.107 0.000 0.901 171 N CB 1.141 39.687 38.487 0.098 0.000 1.060 171 N HN 0.710 nan 8.380 nan 0.000 0.508 172 G N -0.070 108.802 108.800 0.120 0.000 2.134 172 G HA2 -0.320 3.641 3.960 0.000 0.000 0.209 172 G HA3 -0.320 3.641 3.960 0.000 0.000 0.209 172 G C -0.163 174.800 174.900 0.104 0.000 0.993 172 G CA 0.035 45.195 45.100 0.100 0.000 0.669 172 G HN 0.335 nan 8.290 nan 0.000 0.519 173 Y N 1.146 121.451 120.300 0.009 0.000 2.618 173 Y HA 0.290 4.840 4.550 0.000 0.000 0.351 173 Y C 1.274 177.175 175.900 0.001 0.000 1.221 173 Y CA 0.642 58.744 58.100 0.004 0.000 1.248 173 Y CB -0.770 37.685 38.460 -0.009 0.000 1.119 173 Y HN 0.698 nan 8.280 nan 0.000 0.483 174 c N 0.000 118.661 118.600 0.102 0.000 2.653 174 c HA 0.000 4.570 4.570 0.000 0.000 0.325 174 c CA 0.000 56.367 56.329 0.064 0.000 1.963 174 c CB 0.000 42.554 42.510 0.074 0.000 2.134 174 c HN 0.000 nan 8.230 nan 0.000 0.568