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 1swn_1_C DATA FIRST_RESID 16 DATA SEQUENCE GITGTWYNQL GSTFIVTAGA DGALTGTYES AVGNAESRYV LTGRYDSAPA DATA SEQUENCE TDGSGTALGW TVAWKNNYRN AHSATTWSGQ YVGGAEARIN TQFLLTSGTT DATA SEQUENCE EANAWKSTLV GHDTFTKV 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 16 G HA2 0.000 nan 3.960 nan 0.000 0.244 16 G HA3 0.000 2.669 3.960 -2.151 0.000 0.244 16 G C 0.000 174.822 174.900 -0.131 0.000 0.946 16 G CA 0.000 45.084 45.100 -0.027 0.000 0.502 17 I N 1.716 122.096 120.570 -0.317 0.000 2.731 17 I HA 0.118 2.998 4.170 -2.151 0.000 0.260 17 I C 1.086 177.205 176.117 0.004 0.000 1.138 17 I CA 0.713 61.883 61.300 -0.217 0.000 1.461 17 I CB 0.090 37.770 38.000 -0.533 0.000 1.128 17 I HN -0.059 nan 8.210 nan 0.000 0.438 18 T N 2.161 116.646 114.554 -0.115 0.000 2.871 18 T HA 0.389 3.448 4.350 -2.151 0.000 0.296 18 T C 0.300 174.931 174.700 -0.114 0.000 0.998 18 T CA 0.949 62.989 62.100 -0.101 0.000 1.162 18 T CB 0.255 69.057 68.868 -0.111 0.000 0.947 18 T HN 0.671 nan 8.240 nan 0.000 0.536 19 G N 2.947 111.658 108.800 -0.147 0.000 2.339 19 G HA2 0.250 2.919 3.960 -2.151 0.000 0.275 19 G HA3 0.250 2.919 3.960 -2.151 0.000 0.275 19 G C -0.915 173.746 174.900 -0.398 0.000 1.323 19 G CA -0.907 44.023 45.100 -0.284 0.000 0.927 19 G HN 0.645 nan 8.290 nan 0.000 0.486 20 T N 0.548 114.760 114.554 -0.570 0.000 2.829 20 T HA 0.635 3.695 4.350 -2.151 0.000 0.282 20 T C -1.149 172.940 174.700 -1.019 0.000 0.990 20 T CA 0.224 61.923 62.100 -0.669 0.000 1.028 20 T CB 0.992 69.557 68.868 -0.506 0.000 0.951 20 T HN 0.464 nan 8.240 nan 0.000 0.460 21 W N 1.579 122.247 121.300 -1.053 0.000 2.950 21 W HA 0.644 4.013 4.660 -2.152 0.000 0.340 21 W C -1.350 174.690 176.519 -0.799 0.000 1.139 21 W CA -0.928 55.896 57.345 -0.868 0.000 1.188 21 W CB 1.340 30.180 29.460 -1.034 0.000 1.426 21 W HN 0.559 nan 8.180 nan 0.000 0.531 22 Y N 2.076 122.559 120.300 0.305 0.000 2.442 22 Y HA 0.347 3.605 4.550 -2.152 0.000 0.344 22 Y C 0.283 176.369 175.900 0.309 0.000 0.976 22 Y CA -1.294 56.960 58.100 0.256 0.000 1.040 22 Y CB 1.456 39.980 38.460 0.107 0.000 1.228 22 Y HN 0.421 nan 8.280 nan 0.000 0.451 23 N N 0.766 119.656 118.700 0.316 0.000 2.518 23 N HA 0.131 3.580 4.740 -2.151 0.000 0.284 23 N C 0.654 176.213 175.510 0.082 0.000 1.230 23 N CA -0.830 52.232 53.050 0.020 0.000 0.941 23 N CB 0.680 38.971 38.487 -0.327 0.000 1.219 23 N HN 0.665 nan 8.380 nan 0.000 0.560 24 Q N -0.122 119.695 119.800 0.029 0.000 2.291 24 Q HA -0.022 3.027 4.340 -2.151 0.000 0.205 24 Q C 1.271 177.301 176.000 0.050 0.000 0.970 24 Q CA 1.217 57.047 55.803 0.046 0.000 0.876 24 Q CB -0.499 28.261 28.738 0.037 0.000 0.935 24 Q HN 0.711 nan 8.270 nan 0.000 0.455 25 L N -0.007 121.249 121.223 0.055 0.000 2.395 25 L HA 0.113 3.162 4.340 -2.151 0.000 0.218 25 L C 1.248 178.168 176.870 0.085 0.000 1.130 25 L CA 0.743 55.622 54.840 0.066 0.000 0.826 25 L CB -0.204 41.901 42.059 0.076 0.000 0.941 25 L HN 0.539 nan 8.230 nan 0.000 0.451 26 G N -0.904 107.960 108.800 0.108 0.000 2.163 26 G HA2 -0.222 2.448 3.960 -2.151 0.000 0.213 26 G HA3 -0.222 2.448 3.960 -2.151 0.000 0.213 26 G C 0.197 175.193 174.900 0.159 0.000 0.991 26 G CA 0.102 45.274 45.100 0.121 0.000 0.653 26 G HN 0.276 nan 8.290 nan 0.000 0.518 27 S N 0.037 115.849 115.700 0.187 0.000 2.632 27 S HA 0.777 3.956 4.470 -2.151 0.000 0.271 27 S C 0.180 174.864 174.600 0.140 0.000 1.260 27 S CA 0.120 58.431 58.200 0.185 0.000 1.010 27 S CB 1.853 65.226 63.200 0.289 0.000 0.965 27 S HN 0.412 nan 8.310 nan 0.000 0.534 28 T N 2.359 116.894 114.554 -0.032 0.000 2.900 28 T HA 0.680 3.739 4.350 -2.151 0.000 0.295 28 T C -1.153 173.367 174.700 -0.301 0.000 1.044 28 T CA -0.521 61.497 62.100 -0.136 0.000 0.995 28 T CB 0.738 69.559 68.868 -0.078 0.000 1.072 28 T HN 0.532 nan 8.240 nan 0.000 0.473 29 F N 1.445 121.121 119.950 -0.457 0.000 2.608 29 F HA 0.808 4.048 4.527 -2.145 0.000 0.309 29 F C -1.912 173.690 175.800 -0.330 0.000 1.103 29 F CA -1.441 56.271 58.000 -0.480 0.000 0.954 29 F CB 0.978 39.576 39.000 -0.670 0.000 1.267 29 F HN 0.404 nan 8.300 nan 0.000 0.444 30 I N 5.101 125.591 120.570 -0.133 0.000 2.362 30 I HA 0.667 3.546 4.170 -2.151 0.000 0.289 30 I C -1.072 175.009 176.117 -0.061 0.000 0.994 30 I CA -1.307 59.892 61.300 -0.168 0.000 1.158 30 I CB 1.595 39.515 38.000 -0.133 0.000 1.315 30 I HN 0.671 nan 8.210 nan 0.000 0.451 31 V N 5.077 124.938 119.914 -0.088 0.000 2.789 31 V HA 0.553 3.382 4.120 -2.151 0.000 0.311 31 V C -0.503 175.536 176.094 -0.092 0.000 1.073 31 V CA 0.018 62.278 62.300 -0.067 0.000 0.921 31 V CB 2.623 34.423 31.823 -0.038 0.000 1.009 31 V HN 0.810 nan 8.190 nan 0.000 0.426 32 T N 6.021 120.522 114.554 -0.089 0.000 2.791 32 T HA 0.671 3.731 4.350 -2.151 0.000 0.288 32 T C -0.172 174.473 174.700 -0.091 0.000 0.999 32 T CA 0.082 62.132 62.100 -0.083 0.000 0.952 32 T CB 1.251 70.086 68.868 -0.055 0.000 0.938 32 T HN 1.091 nan 8.240 nan 0.000 0.444 33 A N 3.189 125.927 122.820 -0.137 0.000 2.279 33 A HA 0.709 3.738 4.320 -2.151 0.000 0.306 33 A C 0.847 178.437 177.584 0.010 0.000 1.300 33 A CA -0.602 51.328 52.037 -0.178 0.000 0.925 33 A CB 0.079 18.767 19.000 -0.520 0.000 1.152 33 A HN 0.899 nan 8.150 nan 0.000 0.544 34 G N 0.480 109.370 108.800 0.150 0.000 2.537 34 G HA2 0.477 3.147 3.960 -2.151 0.000 0.273 34 G HA3 0.477 3.147 3.960 -2.151 0.000 0.273 34 G C 0.917 175.923 174.900 0.176 0.000 1.189 34 G CA 0.079 45.258 45.100 0.131 0.000 0.881 34 G HN 1.264 nan 8.290 nan 0.000 0.535 35 A N -0.000 122.875 122.820 0.091 0.000 2.235 35 A HA 0.097 3.126 4.320 -2.151 0.000 0.208 35 A C 1.503 179.101 177.584 0.023 0.000 1.172 35 A CA 1.448 53.525 52.037 0.068 0.000 0.786 35 A CB -0.047 18.976 19.000 0.038 0.000 0.804 35 A HN 0.606 nan 8.150 nan 0.000 0.479 36 D N -2.537 117.875 120.400 0.020 0.000 2.363 36 D HA 0.277 3.626 4.640 -2.151 0.000 0.214 36 D C 1.049 177.303 176.300 -0.075 0.000 1.093 36 D CA 0.647 54.633 54.000 -0.023 0.000 0.837 36 D CB -0.374 40.423 40.800 -0.006 0.000 0.948 36 D HN 0.617 nan 8.370 nan 0.000 0.507 37 G N -0.287 108.437 108.800 -0.128 0.000 2.157 37 G HA2 -0.077 2.593 3.960 -2.151 0.000 0.239 37 G HA3 -0.077 2.593 3.960 -2.151 0.000 0.239 37 G C 0.390 175.272 174.900 -0.029 0.000 0.982 37 G CA 0.008 44.892 45.100 -0.360 0.000 0.650 37 G HN 0.791 nan 8.290 nan 0.000 0.527 38 A N -0.242 122.659 122.820 0.136 0.000 2.295 38 A HA 0.857 3.887 4.320 -2.151 0.000 0.318 38 A C -0.469 177.237 177.584 0.202 0.000 1.134 38 A CA -0.392 51.737 52.037 0.153 0.000 0.827 38 A CB 1.159 20.205 19.000 0.078 0.000 1.136 38 A HN 0.813 nan 8.150 nan 0.000 0.493 39 L N 1.791 123.088 121.223 0.123 0.000 2.349 39 L HA 0.628 3.677 4.340 -2.151 0.000 0.278 39 L C 0.152 177.015 176.870 -0.011 0.000 0.996 39 L CA 0.250 55.106 54.840 0.027 0.000 0.825 39 L CB 1.501 43.567 42.059 0.011 0.000 1.243 39 L HN 0.892 nan 8.230 nan 0.000 0.412 40 T N 0.251 114.780 114.554 -0.040 0.000 2.900 40 T HA 0.997 4.056 4.350 -2.151 0.000 0.295 40 T C -0.055 174.608 174.700 -0.061 0.000 1.044 40 T CA -0.371 61.706 62.100 -0.039 0.000 0.995 40 T CB 2.409 71.266 68.868 -0.019 0.000 1.072 40 T HN 0.883 nan 8.240 nan 0.000 0.473 41 G N 0.570 109.337 108.800 -0.054 0.000 2.399 41 G HA2 0.520 3.190 3.960 -2.151 0.000 0.256 41 G HA3 0.520 3.190 3.960 -2.151 0.000 0.256 41 G C -1.447 173.440 174.900 -0.021 0.000 1.236 41 G CA -0.576 44.496 45.100 -0.046 0.000 0.914 41 G HN 0.876 nan 8.290 nan 0.000 0.482 42 T N -0.245 114.310 114.554 0.001 0.000 2.909 42 T HA 0.627 3.686 4.350 -2.151 0.000 0.299 42 T C -1.962 172.802 174.700 0.108 0.000 1.073 42 T CA -0.196 61.934 62.100 0.051 0.000 0.999 42 T CB 1.971 70.860 68.868 0.034 0.000 1.098 42 T HN 0.596 nan 8.240 nan 0.000 0.477 43 Y N 2.134 122.466 120.300 0.054 0.000 2.462 43 Y HA 0.509 3.795 4.550 -2.108 0.000 0.346 43 Y C -0.711 175.338 175.900 0.248 0.000 0.976 43 Y CA -0.996 57.168 58.100 0.107 0.000 1.044 43 Y CB 1.456 39.923 38.460 0.012 0.000 1.230 43 Y HN 0.619 nan 8.280 nan 0.000 0.455 44 E N 3.385 123.727 120.200 0.237 0.000 2.279 44 E HA 0.339 3.398 4.350 -2.151 0.000 0.252 44 E C -1.034 175.804 176.600 0.397 0.000 0.894 44 E CA -0.795 55.834 56.400 0.383 0.000 0.785 44 E CB 1.844 31.667 29.700 0.205 0.000 1.237 44 E HN 0.408 nan 8.360 nan 0.000 0.418 45 S N 1.349 117.423 115.700 0.622 0.000 2.624 45 S HA 0.474 3.653 4.470 -2.151 0.000 0.263 45 S C 0.596 175.357 174.600 0.269 0.000 1.287 45 S CA 0.398 58.895 58.200 0.494 0.000 0.990 45 S CB 1.021 64.443 63.200 0.369 0.000 0.950 45 S HN 0.683 nan 8.310 nan 0.000 0.561 46 A N 0.790 123.724 122.820 0.189 0.000 2.498 46 A HA 0.431 3.461 4.320 -2.151 0.000 0.238 46 A C -0.112 177.511 177.584 0.065 0.000 1.225 46 A CA 0.190 52.299 52.037 0.120 0.000 0.978 46 A CB 0.240 19.308 19.000 0.114 0.000 1.142 46 A HN 1.179 nan 8.150 nan 0.000 0.552 47 V N -2.748 117.188 119.914 0.037 0.000 2.482 47 V HA 0.853 3.683 4.120 -2.151 0.000 0.295 47 V C -0.046 175.986 176.094 -0.104 0.000 1.026 47 V CA 0.088 62.376 62.300 -0.020 0.000 0.856 47 V CB 0.430 32.245 31.823 -0.014 0.000 1.001 47 V HN 1.806 nan 8.190 nan 0.000 0.424 48 G N 3.944 112.678 108.800 -0.109 0.000 2.362 48 G HA2 -0.101 2.568 3.960 -2.151 0.000 0.517 48 G HA3 -0.101 2.568 3.960 -2.151 0.000 0.517 48 G C -0.630 174.173 174.900 -0.161 0.000 1.256 48 G CA -0.241 44.751 45.100 -0.179 0.000 1.027 48 G HN 1.322 nan 8.290 nan 0.000 0.491 49 N N 1.436 120.008 118.700 -0.214 0.000 3.178 49 N HA 0.588 4.038 4.740 -2.151 0.000 0.300 49 N C 0.020 175.465 175.510 -0.109 0.000 1.242 49 N CA 1.132 54.100 53.050 -0.136 0.000 1.192 49 N CB -0.480 37.927 38.487 -0.133 0.000 1.463 49 N HN 1.542 nan 8.380 nan 0.000 0.539 50 A N 1.507 124.313 122.820 -0.022 0.000 2.582 50 A HA 0.476 3.506 4.320 -2.151 0.000 0.297 50 A C -1.363 176.366 177.584 0.241 0.000 1.059 50 A CA -0.927 51.212 52.037 0.169 0.000 0.705 50 A CB 1.007 20.027 19.000 0.034 0.000 1.279 50 A HN 0.449 nan 8.150 nan 0.000 0.404 51 E N 1.587 121.992 120.200 0.342 0.000 2.260 51 E HA 0.735 3.794 4.350 -2.151 0.000 0.266 51 E C -0.390 176.357 176.600 0.246 0.000 0.887 51 E CA -0.114 56.429 56.400 0.238 0.000 0.777 51 E CB 1.538 31.312 29.700 0.124 0.000 1.205 51 E HN 1.389 nan 8.360 nan 0.000 0.414 52 S N 1.332 117.172 115.700 0.234 0.000 4.129 52 S HA -0.091 3.088 4.470 -2.151 0.000 0.640 52 S C -0.770 173.955 174.600 0.209 0.000 1.267 52 S CA -0.532 57.763 58.200 0.158 0.000 1.443 52 S CB -0.207 63.062 63.200 0.114 0.000 0.326 52 S HN 0.722 nan 8.310 nan 0.000 1.782 53 R N -0.039 120.510 120.500 0.081 0.000 2.459 53 R HA 0.624 3.673 4.340 -2.151 0.000 0.281 53 R C -1.221 175.017 176.300 -0.103 0.000 1.050 53 R CA -0.127 56.037 56.100 0.107 0.000 1.055 53 R CB 0.522 30.863 30.300 0.068 0.000 1.045 53 R HN 0.480 nan 8.270 nan 0.000 0.495 54 Y N -0.350 120.022 120.300 0.118 0.000 2.553 54 Y HA 0.275 3.621 4.550 -2.005 0.000 0.347 54 Y C -0.083 175.807 175.900 -0.017 0.000 1.019 54 Y CA -1.033 57.080 58.100 0.021 0.000 1.032 54 Y CB 1.511 39.920 38.460 -0.084 0.000 1.284 54 Y HN 0.172 nan 8.280 nan 0.000 0.466 55 V N 4.206 124.176 119.914 0.093 0.000 2.686 55 V HA 0.291 3.120 4.120 -2.151 0.000 0.295 55 V C -0.245 175.853 176.094 0.007 0.000 1.055 55 V CA -0.324 61.996 62.300 0.033 0.000 1.050 55 V CB 0.701 32.528 31.823 0.006 0.000 0.984 55 V HN 0.577 nan 8.190 nan 0.000 0.482 56 L N 3.050 124.272 121.223 -0.002 0.000 2.341 56 L HA 1.017 4.067 4.340 -2.151 0.000 0.267 56 L C -0.440 176.427 176.870 -0.005 0.000 1.009 56 L CA -0.084 54.751 54.840 -0.008 0.000 0.819 56 L CB 2.388 44.403 42.059 -0.075 0.000 1.323 56 L HN 0.562 nan 8.230 nan 0.000 0.425 57 T N 0.798 115.379 114.554 0.045 0.000 2.982 57 T HA 0.858 3.917 4.350 -2.151 0.000 0.321 57 T C -0.570 174.199 174.700 0.115 0.000 1.229 57 T CA 0.140 62.270 62.100 0.049 0.000 1.044 57 T CB 1.335 70.223 68.868 0.034 0.000 1.184 57 T HN 1.340 nan 8.240 nan 0.000 0.477 58 G N 2.683 111.549 108.800 0.111 0.000 2.634 58 G HA2 0.762 3.431 3.960 -2.151 0.000 0.309 58 G HA3 0.762 3.431 3.960 -2.151 0.000 0.309 58 G C -1.966 173.020 174.900 0.142 0.000 1.299 58 G CA -0.814 44.382 45.100 0.160 0.000 0.798 58 G HN 0.729 nan 8.290 nan 0.000 0.490 59 R N -1.156 119.449 120.500 0.175 0.000 2.739 59 R HA 0.593 3.643 4.340 -2.151 0.000 0.271 59 R C -1.694 174.758 176.300 0.253 0.000 1.010 59 R CA -0.700 55.502 56.100 0.170 0.000 0.897 59 R CB 1.818 32.164 30.300 0.077 0.000 1.236 59 R HN 0.947 nan 8.270 nan 0.000 0.466 60 Y N -2.275 118.047 120.300 0.038 0.000 2.638 60 Y HA 0.419 3.678 4.550 -2.151 0.000 0.335 60 Y C -1.063 174.855 175.900 0.031 0.000 1.155 60 Y CA -1.526 56.598 58.100 0.040 0.000 1.046 60 Y CB 1.040 39.513 38.460 0.023 0.000 1.303 60 Y HN 0.446 nan 8.280 nan 0.000 0.460 61 D N 1.356 121.749 120.400 -0.012 0.000 2.346 61 D HA 0.148 3.497 4.640 -2.151 0.000 0.260 61 D C 0.723 176.922 176.300 -0.169 0.000 1.252 61 D CA 0.644 54.589 54.000 -0.091 0.000 0.895 61 D CB 0.987 41.813 40.800 0.044 0.000 1.097 61 D HN 0.696 nan 8.370 nan 0.000 0.489 62 S N 2.286 117.781 115.700 -0.341 0.000 2.575 62 S HA 0.264 3.443 4.470 -2.151 0.000 0.215 62 S C 0.735 175.307 174.600 -0.048 0.000 0.966 62 S CA -0.134 57.911 58.200 -0.257 0.000 0.911 62 S CB 0.401 63.385 63.200 -0.360 0.000 0.780 62 S HN 0.427 nan 8.310 nan 0.000 0.514 63 A N 2.571 125.374 122.820 -0.027 0.000 3.370 63 A HA 0.614 3.643 4.320 -2.151 0.000 0.295 63 A C -2.602 175.001 177.584 0.030 0.000 1.030 63 A CA -1.196 50.847 52.037 0.010 0.000 0.883 63 A CB 0.299 19.297 19.000 -0.004 0.000 1.191 63 A HN 0.394 nan 8.150 nan 0.000 0.507 64 P HA 0.529 nan 4.420 nan 0.000 0.275 64 P C 0.275 177.612 177.300 0.061 0.000 1.266 64 P CA -0.091 63.053 63.100 0.073 0.000 0.793 64 P CB 0.884 32.653 31.700 0.116 0.000 1.074 65 A N 0.185 123.040 122.820 0.059 0.000 2.257 65 A HA 0.522 3.551 4.320 -2.151 0.000 0.289 65 A C 0.776 178.393 177.584 0.055 0.000 1.095 65 A CA 0.138 52.205 52.037 0.049 0.000 0.836 65 A CB -0.125 18.899 19.000 0.041 0.000 1.111 65 A HN 0.634 nan 8.150 nan 0.000 0.497 66 T N -2.361 112.220 114.554 0.045 0.000 3.296 66 T HA 0.215 3.275 4.350 -2.151 0.000 0.285 66 T C -0.212 174.509 174.700 0.036 0.000 1.014 66 T CA 0.381 62.507 62.100 0.045 0.000 0.920 66 T CB -0.475 68.418 68.868 0.041 0.000 1.143 66 T HN 0.601 nan 8.240 nan 0.000 0.522 67 D N 0.701 121.122 120.400 0.034 0.000 2.319 67 D HA 0.292 3.642 4.640 -2.151 0.000 0.230 67 D C 1.662 177.979 176.300 0.028 0.000 1.094 67 D CA 0.333 54.349 54.000 0.028 0.000 0.856 67 D CB -0.598 40.217 40.800 0.025 0.000 0.915 67 D HN 0.591 nan 8.370 nan 0.000 0.517 68 G N -0.705 108.114 108.800 0.032 0.000 2.157 68 G HA2 -0.263 2.406 3.960 -2.151 0.000 0.239 68 G HA3 -0.263 2.406 3.960 -2.151 0.000 0.239 68 G C 0.331 175.249 174.900 0.030 0.000 0.982 68 G CA 0.122 45.239 45.100 0.029 0.000 0.650 68 G HN 0.404 nan 8.290 nan 0.000 0.527 69 S N 0.058 115.781 115.700 0.038 0.000 2.603 69 S HA 0.620 3.799 4.470 -2.151 0.000 0.268 69 S C 1.115 175.748 174.600 0.055 0.000 1.317 69 S CA 0.133 58.358 58.200 0.043 0.000 1.012 69 S CB 1.440 64.667 63.200 0.045 0.000 0.926 69 S HN 1.204 nan 8.310 nan 0.000 0.539 70 G N 0.345 109.181 108.800 0.060 0.000 2.557 70 G HA2 0.471 3.141 3.960 -2.151 0.000 0.292 70 G HA3 0.471 3.141 3.960 -2.151 0.000 0.292 70 G C -0.796 174.181 174.900 0.129 0.000 1.237 70 G CA -0.535 44.614 45.100 0.083 0.000 0.978 70 G HN 0.571 nan 8.290 nan 0.000 0.498 71 T N 0.747 115.420 114.554 0.199 0.000 2.743 71 T HA 0.557 3.617 4.350 -2.151 0.000 0.292 71 T C 0.496 175.323 174.700 0.211 0.000 0.972 71 T CA -0.035 62.202 62.100 0.228 0.000 0.967 71 T CB 1.123 70.184 68.868 0.322 0.000 0.926 71 T HN 0.785 nan 8.240 nan 0.000 0.459 72 A N 4.585 127.504 122.820 0.165 0.000 2.388 72 A HA 0.799 3.828 4.320 -2.151 0.000 0.257 72 A C 0.034 177.729 177.584 0.184 0.000 1.095 72 A CA -0.562 51.565 52.037 0.150 0.000 0.791 72 A CB 0.036 19.099 19.000 0.104 0.000 1.029 72 A HN 0.957 nan 8.150 nan 0.000 0.489 73 L N -0.549 120.787 121.223 0.188 0.000 2.720 73 L HA 1.020 4.070 4.340 -2.151 0.000 0.261 73 L C -0.349 176.644 176.870 0.204 0.000 1.046 73 L CA -0.559 54.416 54.840 0.226 0.000 0.886 73 L CB 1.646 43.864 42.059 0.266 0.000 1.493 73 L HN 1.104 nan 8.230 nan 0.000 0.407 74 G N -0.335 108.609 108.800 0.240 0.000 2.646 74 G HA2 0.667 3.337 3.960 -2.151 0.000 0.291 74 G HA3 0.667 3.337 3.960 -2.151 0.000 0.291 74 G C -2.529 172.562 174.900 0.318 0.000 1.445 74 G CA -0.197 45.011 45.100 0.181 0.000 0.814 74 G HN 1.307 nan 8.290 nan 0.000 0.495 75 W N -0.638 120.699 121.300 0.063 0.000 3.066 75 W HA 0.786 4.142 4.660 -2.173 0.000 0.330 75 W C -1.252 175.337 176.519 0.116 0.000 1.253 75 W CA -1.192 56.167 57.345 0.023 0.000 1.187 75 W CB 1.018 30.407 29.460 -0.119 0.000 1.434 75 W HN 0.619 nan 8.180 nan 0.000 0.572 76 T N 1.900 116.615 114.554 0.269 0.000 2.893 76 T HA 0.651 3.710 4.350 -2.151 0.000 0.293 76 T C -1.467 173.307 174.700 0.124 0.000 1.027 76 T CA -0.623 61.557 62.100 0.133 0.000 0.988 76 T CB 1.877 70.769 68.868 0.041 0.000 1.043 76 T HN 0.459 nan 8.240 nan 0.000 0.461 77 V N 1.948 121.854 119.914 -0.013 0.000 2.588 77 V HA 0.789 3.619 4.120 -2.151 0.000 0.304 77 V C -0.202 175.598 176.094 -0.489 0.000 1.042 77 V CA -1.000 61.119 62.300 -0.300 0.000 0.877 77 V CB 1.732 33.183 31.823 -0.619 0.000 0.996 77 V HN 1.096 nan 8.190 nan 0.000 0.425 78 A N 3.509 126.100 122.820 -0.382 0.000 2.276 78 A HA 0.605 3.635 4.320 -2.151 0.000 0.316 78 A C -0.660 176.722 177.584 -0.337 0.000 1.229 78 A CA -0.478 51.384 52.037 -0.291 0.000 0.851 78 A CB 0.298 19.247 19.000 -0.086 0.000 1.165 78 A HN 0.938 nan 8.150 nan 0.000 0.513 79 W N 2.750 124.014 121.300 -0.060 0.000 1.564 79 W HA 0.305 4.862 4.660 -0.172 0.000 0.448 79 W C 0.788 177.403 176.519 0.159 0.000 0.601 79 W CA 0.140 57.392 57.345 -0.155 0.000 2.326 79 W CB 0.132 29.443 29.460 -0.250 0.000 1.355 79 W HN 0.558 nan 8.180 nan 0.000 0.382 80 K N 2.434 123.094 120.400 0.433 0.000 2.468 80 K HA 0.251 3.280 4.320 -2.151 0.000 0.252 80 K C -0.494 176.226 176.600 0.201 0.000 0.932 80 K CA -0.469 55.998 56.287 0.300 0.000 0.794 80 K CB 1.225 33.803 32.500 0.130 0.000 1.241 80 K HN 0.204 nan 8.250 nan 0.000 0.428 81 N N 1.093 119.802 118.700 0.016 0.000 3.574 81 N HA 0.120 3.569 4.740 -2.151 0.000 0.340 81 N C -0.371 174.974 175.510 -0.273 0.000 1.650 81 N CA -0.647 52.280 53.050 -0.206 0.000 0.762 81 N CB -0.056 38.158 38.487 -0.456 0.000 2.206 81 N HN 0.546 nan 8.380 nan 0.000 0.621 82 N N -1.643 116.728 118.700 -0.548 0.000 2.461 82 N HA 0.115 3.565 4.740 -2.151 0.000 0.188 82 N C -0.188 174.926 175.510 -0.659 0.000 1.134 82 N CA 0.412 53.088 53.050 -0.623 0.000 0.878 82 N CB 0.035 38.088 38.487 -0.724 0.000 0.972 82 N HN 0.336 nan 8.380 nan 0.000 0.456 83 Y N 0.145 120.421 120.300 -0.039 0.000 2.638 83 Y HA 0.321 3.575 4.550 -2.160 0.000 0.275 83 Y C 0.352 176.259 175.900 0.011 0.000 1.122 83 Y CA -0.245 57.846 58.100 -0.016 0.000 1.266 83 Y CB 0.468 38.913 38.460 -0.026 0.000 1.317 83 Y HN -0.133 nan 8.280 nan 0.000 0.501 84 R N -0.349 120.242 120.500 0.152 0.000 2.799 84 R HA 0.529 3.578 4.340 -2.151 0.000 0.270 84 R C -1.589 174.774 176.300 0.104 0.000 1.010 84 R CA -0.981 55.196 56.100 0.128 0.000 0.916 84 R CB 1.234 31.636 30.300 0.169 0.000 1.228 84 R HN -0.182 nan 8.270 nan 0.000 0.469 85 N N -0.183 118.525 118.700 0.013 0.000 2.352 85 N HA 0.420 3.870 4.740 -2.151 0.000 0.291 85 N C -0.987 174.406 175.510 -0.194 0.000 1.040 85 N CA -0.494 52.508 53.050 -0.080 0.000 0.864 85 N CB 2.328 40.683 38.487 -0.220 0.000 1.440 85 N HN 0.773 nan 8.380 nan 0.000 0.483 86 A N 2.186 124.967 122.820 -0.064 0.000 2.390 86 A HA 0.195 3.225 4.320 -2.151 0.000 0.232 86 A C -0.104 177.489 177.584 0.015 0.000 1.233 86 A CA 0.046 52.052 52.037 -0.052 0.000 0.907 86 A CB -0.430 18.570 19.000 -0.000 0.000 0.967 86 A HN 0.811 nan 8.150 nan 0.000 0.512 87 H N 0.563 119.690 119.070 0.094 0.000 2.692 87 H HA -0.151 3.116 4.556 -2.148 0.000 0.316 87 H C 0.124 175.485 175.328 0.055 0.000 1.176 87 H CA 0.847 56.932 56.048 0.062 0.000 1.142 87 H CB -2.171 27.611 29.762 0.033 0.000 1.475 87 H HN 0.838 nan 8.280 nan 0.000 0.423 88 S N -1.887 113.929 115.700 0.193 0.000 2.615 88 S HA 0.934 4.114 4.470 -2.151 0.000 0.269 88 S C -0.697 174.051 174.600 0.247 0.000 1.161 88 S CA -0.443 57.858 58.200 0.167 0.000 0.817 88 S CB 3.131 66.391 63.200 0.100 0.000 1.131 88 S HN 0.973 nan 8.310 nan 0.000 0.467 89 A N 0.475 123.404 122.820 0.183 0.000 2.594 89 A HA 0.862 3.892 4.320 -2.151 0.000 0.295 89 A C -0.765 176.842 177.584 0.038 0.000 1.071 89 A CA -0.733 51.363 52.037 0.098 0.000 0.685 89 A CB 1.676 20.672 19.000 -0.006 0.000 1.285 89 A HN 0.886 nan 8.150 nan 0.000 0.405 90 T N 1.793 116.305 114.554 -0.069 0.000 2.861 90 T HA 0.719 3.779 4.350 -2.151 0.000 0.287 90 T C -0.251 174.217 174.700 -0.387 0.000 1.003 90 T CA -0.056 61.864 62.100 -0.300 0.000 0.977 90 T CB 1.494 70.054 68.868 -0.514 0.000 0.996 90 T HN 1.092 nan 8.240 nan 0.000 0.448 91 T N 0.255 114.555 114.554 -0.424 0.000 2.829 91 T HA 0.671 3.730 4.350 -2.151 0.000 0.280 91 T C -1.059 173.351 174.700 -0.484 0.000 0.999 91 T CA -0.855 61.054 62.100 -0.318 0.000 0.983 91 T CB 1.256 70.021 68.868 -0.172 0.000 0.968 91 T HN 0.533 nan 8.240 nan 0.000 0.446 92 W N 1.591 122.532 121.300 -0.597 0.000 2.587 92 W HA 0.601 3.926 4.660 -2.225 0.000 0.324 92 W C -0.083 176.118 176.519 -0.531 0.000 1.040 92 W CA -0.858 56.077 57.345 -0.684 0.000 1.222 92 W CB 2.312 30.909 29.460 -1.438 0.000 1.381 92 W HN 0.772 nan 8.180 nan 0.000 0.483 93 S N 1.936 117.595 115.700 -0.068 0.000 2.557 93 S HA 0.879 4.058 4.470 -2.151 0.000 0.291 93 S C -0.238 174.393 174.600 0.053 0.000 1.116 93 S CA 0.140 58.331 58.200 -0.014 0.000 0.992 93 S CB 1.529 64.720 63.200 -0.014 0.000 1.028 93 S HN 0.782 nan 8.310 nan 0.000 0.484 94 G N 2.828 111.684 108.800 0.093 0.000 2.562 94 G HA2 0.560 3.230 3.960 -2.151 0.000 0.190 94 G HA3 0.560 3.230 3.960 -2.151 0.000 0.190 94 G C -2.016 172.969 174.900 0.142 0.000 1.196 94 G CA -0.451 44.725 45.100 0.126 0.000 0.986 94 G HN 0.988 nan 8.290 nan 0.000 0.512 95 Q N -1.281 118.614 119.800 0.160 0.000 2.426 95 Q HA 0.568 3.618 4.340 -2.151 0.000 0.278 95 Q C -1.968 174.143 176.000 0.186 0.000 1.007 95 Q CA -1.021 54.883 55.803 0.167 0.000 0.850 95 Q CB 2.468 31.282 28.738 0.127 0.000 1.427 95 Q HN 0.764 nan 8.270 nan 0.000 0.391 96 Y N 1.354 121.695 120.300 0.068 0.000 2.308 96 Y HA 0.584 3.842 4.550 -2.153 0.000 0.329 96 Y C -1.357 174.591 175.900 0.080 0.000 1.111 96 Y CA -0.523 57.605 58.100 0.046 0.000 1.179 96 Y CB 1.434 39.905 38.460 0.019 0.000 1.201 96 Y HN 0.498 nan 8.280 nan 0.000 0.483 97 V N 7.194 126.758 119.914 -0.583 0.000 2.443 97 V HA 0.486 3.316 4.120 -2.151 0.000 0.293 97 V C 0.673 176.355 176.094 -0.687 0.000 1.021 97 V CA -0.494 61.527 62.300 -0.465 0.000 0.848 97 V CB 0.851 32.575 31.823 -0.165 0.000 0.998 97 V HN 1.104 nan 8.190 nan 0.000 0.424 98 G N 2.687 111.167 108.800 -0.532 0.000 2.583 98 G HA2 0.614 3.283 3.960 -2.151 0.000 0.275 98 G HA3 0.614 3.283 3.960 -2.151 0.000 0.275 98 G C 0.370 175.212 174.900 -0.097 0.000 1.342 98 G CA 0.448 45.402 45.100 -0.242 0.000 1.030 98 G HN 1.694 nan 8.290 nan 0.000 0.520 99 G N -3.104 105.690 108.800 -0.011 0.000 2.408 99 G HA2 0.421 3.091 3.960 -2.151 0.000 0.682 99 G HA3 0.421 3.091 3.960 -2.151 0.000 0.682 99 G C 0.708 175.619 174.900 0.018 0.000 1.303 99 G CA 0.429 45.530 45.100 0.002 0.000 0.966 99 G HN 1.639 nan 8.290 nan 0.000 0.560 100 A N -1.029 121.801 122.820 0.017 0.000 2.014 100 A HA 0.350 3.379 4.320 -2.151 0.000 0.218 100 A C 1.252 178.850 177.584 0.023 0.000 1.163 100 A CA 2.284 54.332 52.037 0.018 0.000 0.652 100 A CB -0.042 18.966 19.000 0.014 0.000 0.808 100 A HN 0.608 nan 8.150 nan 0.000 0.449 101 E N 0.702 120.918 120.200 0.027 0.000 2.731 101 E HA 0.555 3.614 4.350 -2.151 0.000 0.220 101 E C -0.326 176.310 176.600 0.061 0.000 1.087 101 E CA -0.297 56.130 56.400 0.044 0.000 1.020 101 E CB 0.133 29.858 29.700 0.042 0.000 1.339 101 E HN 0.415 nan 8.360 nan 0.000 0.444 102 A N 3.406 126.275 122.820 0.081 0.000 2.406 102 A HA 0.602 3.632 4.320 -2.151 0.000 0.243 102 A C 0.539 178.280 177.584 0.262 0.000 1.082 102 A CA -0.133 51.974 52.037 0.117 0.000 0.786 102 A CB 0.502 19.618 19.000 0.193 0.000 1.029 102 A HN 0.618 nan 8.150 nan 0.000 0.495 103 R N -0.002 120.646 120.500 0.246 0.000 2.741 103 R HA 0.525 3.574 4.340 -2.151 0.000 0.276 103 R C -2.325 174.066 176.300 0.151 0.000 1.028 103 R CA -0.703 55.598 56.100 0.335 0.000 0.865 103 R CB 0.498 30.938 30.300 0.234 0.000 1.268 103 R HN 0.544 nan 8.270 nan 0.000 0.475 104 I N 2.001 122.661 120.570 0.151 0.000 2.439 104 I HA 0.325 3.204 4.170 -2.151 0.000 0.285 104 I C -0.775 175.514 176.117 0.286 0.000 1.021 104 I CA -1.021 60.361 61.300 0.137 0.000 1.091 104 I CB 1.996 39.967 38.000 -0.049 0.000 1.242 104 I HN 0.393 nan 8.210 nan 0.000 0.439 105 N N 5.161 123.994 118.700 0.223 0.000 2.426 105 N HA 0.467 3.916 4.740 -2.151 0.000 0.275 105 N C -0.333 175.323 175.510 0.243 0.000 1.019 105 N CA -0.140 53.044 53.050 0.223 0.000 0.941 105 N CB 2.174 40.747 38.487 0.144 0.000 1.123 105 N HN 0.674 nan 8.380 nan 0.000 0.486 106 T N -1.073 113.660 114.554 0.299 0.000 2.865 106 T HA 0.495 3.554 4.350 -2.151 0.000 0.294 106 T C -0.754 174.101 174.700 0.259 0.000 1.119 106 T CA -0.888 61.385 62.100 0.288 0.000 1.007 106 T CB 2.196 71.320 68.868 0.427 0.000 1.225 106 T HN 0.297 nan 8.240 nan 0.000 0.515 107 Q N 0.428 120.330 119.800 0.170 0.000 2.387 107 Q HA 0.680 3.729 4.340 -2.151 0.000 0.273 107 Q C -1.354 174.653 176.000 0.013 0.000 1.089 107 Q CA -0.946 54.902 55.803 0.075 0.000 0.824 107 Q CB 2.583 31.308 28.738 -0.022 0.000 1.367 107 Q HN 0.793 nan 8.270 nan 0.000 0.443 108 F N -1.131 118.722 119.950 -0.161 0.000 2.611 108 F HA 0.763 4.052 4.527 -2.063 0.000 0.324 108 F C -1.448 174.170 175.800 -0.302 0.000 1.061 108 F CA -1.380 56.382 58.000 -0.397 0.000 0.954 108 F CB 1.159 39.696 39.000 -0.771 0.000 1.301 108 F HN 0.295 nan 8.300 nan 0.000 0.482 109 L N 3.481 124.635 121.223 -0.115 0.000 2.343 109 L HA 0.480 3.530 4.340 -2.151 0.000 0.278 109 L C -1.361 175.474 176.870 -0.058 0.000 0.996 109 L CA -0.928 53.854 54.840 -0.097 0.000 0.831 109 L CB 1.783 43.773 42.059 -0.114 0.000 1.232 109 L HN 0.653 nan 8.230 nan 0.000 0.413 110 L N 3.410 124.643 121.223 0.016 0.000 2.280 110 L HA 0.607 3.656 4.340 -2.151 0.000 0.287 110 L C -0.374 176.477 176.870 -0.033 0.000 1.023 110 L CA 0.373 55.200 54.840 -0.022 0.000 0.819 110 L CB 1.589 43.640 42.059 -0.014 0.000 1.212 110 L HN 0.428 nan 8.230 nan 0.000 0.420 111 T N 3.558 118.094 114.554 -0.030 0.000 2.807 111 T HA 0.637 3.697 4.350 -2.151 0.000 0.279 111 T C -0.265 174.428 174.700 -0.011 0.000 0.993 111 T CA -0.426 61.656 62.100 -0.031 0.000 0.970 111 T CB 1.256 70.105 68.868 -0.031 0.000 0.950 111 T HN 0.694 nan 8.240 nan 0.000 0.441 112 S N 1.159 116.843 115.700 -0.027 0.000 2.638 112 S HA 0.704 3.884 4.470 -2.151 0.000 0.298 112 S C 0.616 175.208 174.600 -0.014 0.000 1.111 112 S CA -0.982 57.213 58.200 -0.008 0.000 1.027 112 S CB 1.485 64.669 63.200 -0.027 0.000 1.064 112 S HN 0.893 nan 8.310 nan 0.000 0.525 113 G N 1.548 110.352 108.800 0.007 0.000 2.364 113 G HA2 0.480 3.149 3.960 -2.151 0.000 0.267 113 G HA3 0.480 3.149 3.960 -2.151 0.000 0.267 113 G C -0.020 174.851 174.900 -0.049 0.000 1.233 113 G CA -0.227 44.859 45.100 -0.023 0.000 0.885 113 G HN 0.737 nan 8.290 nan 0.000 0.490 114 T N -1.001 113.518 114.554 -0.058 0.000 2.865 114 T HA 0.753 3.813 4.350 -2.151 0.000 0.294 114 T C 0.516 175.184 174.700 -0.053 0.000 1.119 114 T CA -0.151 61.909 62.100 -0.068 0.000 1.007 114 T CB 1.559 70.371 68.868 -0.095 0.000 1.225 114 T HN 0.760 nan 8.240 nan 0.000 0.515 115 T N -0.963 113.564 114.554 -0.046 0.000 2.814 115 T HA 0.381 3.440 4.350 -2.151 0.000 0.284 115 T C 1.102 175.794 174.700 -0.014 0.000 0.998 115 T CA -0.591 61.493 62.100 -0.027 0.000 0.935 115 T CB 0.396 69.254 68.868 -0.017 0.000 1.167 115 T HN 0.699 nan 8.240 nan 0.000 0.545 116 E N 0.180 120.382 120.200 0.004 0.000 2.208 116 E HA -0.041 3.019 4.350 -2.151 0.000 0.193 116 E C 2.335 178.968 176.600 0.054 0.000 0.988 116 E CA 1.003 57.416 56.400 0.023 0.000 0.828 116 E CB -0.376 29.337 29.700 0.023 0.000 0.763 116 E HN 0.754 nan 8.360 nan 0.000 0.478 117 A N 2.038 124.892 122.820 0.058 0.000 2.014 117 A HA -0.079 2.951 4.320 -2.151 0.000 0.218 117 A C 1.554 179.231 177.584 0.155 0.000 1.163 117 A CA 0.729 52.833 52.037 0.112 0.000 0.652 117 A CB -0.052 19.001 19.000 0.089 0.000 0.808 117 A HN 0.098 nan 8.150 nan 0.000 0.449 118 N N 0.004 118.712 118.700 0.014 0.000 2.279 118 N HA 0.257 3.706 4.740 -2.151 0.000 0.226 118 N C 1.146 176.485 175.510 -0.285 0.000 1.126 118 N CA 0.720 53.661 53.050 -0.182 0.000 0.846 118 N CB 0.463 38.835 38.487 -0.192 0.000 1.050 118 N HN 0.423 nan 8.380 nan 0.000 0.502 119 A N 1.040 123.809 122.820 -0.084 0.000 2.015 119 A HA -0.092 2.937 4.320 -2.151 0.000 0.219 119 A C 1.820 179.375 177.584 -0.049 0.000 1.163 119 A CA 0.418 52.421 52.037 -0.057 0.000 0.646 119 A CB -0.758 18.255 19.000 0.022 0.000 0.806 119 A HN 0.623 nan 8.150 nan 0.000 0.448 120 W N 0.886 122.178 121.300 -0.014 0.000 2.699 120 W HA 0.040 3.415 4.660 -2.141 0.000 0.249 120 W C 0.336 176.845 176.519 -0.016 0.000 1.280 120 W CA 0.955 58.291 57.345 -0.015 0.000 1.345 120 W CB -0.404 29.048 29.460 -0.014 0.000 1.128 120 W HN 0.493 nan 8.180 nan 0.000 0.642 121 K N 0.750 120.680 120.400 -0.783 0.000 3.123 121 K HA 0.296 3.326 4.320 -2.151 0.000 0.209 121 K C 0.715 177.060 176.600 -0.425 0.000 1.132 121 K CA 0.326 56.157 56.287 -0.760 0.000 0.992 121 K CB 0.151 31.770 32.500 -1.468 0.000 0.773 121 K HN -0.076 nan 8.250 nan 0.000 0.458 122 S N -0.864 114.683 115.700 -0.256 0.000 2.502 122 S HA 0.081 3.260 4.470 -2.151 0.000 0.215 122 S C 0.320 174.853 174.600 -0.111 0.000 1.009 122 S CA -0.085 58.016 58.200 -0.165 0.000 0.908 122 S CB 0.139 63.267 63.200 -0.120 0.000 0.801 122 S HN 0.201 nan 8.310 nan 0.000 0.505 123 T N 2.491 116.987 114.554 -0.096 0.000 2.841 123 T HA 0.608 3.667 4.350 -2.151 0.000 0.285 123 T C -0.852 173.808 174.700 -0.067 0.000 0.991 123 T CA -0.546 61.513 62.100 -0.070 0.000 0.966 123 T CB 1.594 70.428 68.868 -0.057 0.000 0.962 123 T HN 0.182 nan 8.240 nan 0.000 0.438 124 L N 2.753 123.942 121.223 -0.057 0.000 2.334 124 L HA 0.820 3.870 4.340 -2.151 0.000 0.275 124 L C -0.176 176.627 176.870 -0.113 0.000 1.036 124 L CA -1.022 53.784 54.840 -0.056 0.000 0.807 124 L CB 1.654 43.708 42.059 -0.008 0.000 1.231 124 L HN 0.343 nan 8.230 nan 0.000 0.438 125 V N 1.500 121.293 119.914 -0.201 0.000 2.735 125 V HA 0.991 3.821 4.120 -2.151 0.000 0.310 125 V C -0.186 175.535 176.094 -0.622 0.000 1.061 125 V CA 0.129 62.187 62.300 -0.403 0.000 0.913 125 V CB 1.772 33.445 31.823 -0.250 0.000 1.005 125 V HN 0.852 nan 8.190 nan 0.000 0.428 126 G N 3.870 111.938 108.800 -1.220 0.000 2.619 126 G HA2 0.693 3.362 3.960 -2.151 0.000 0.305 126 G HA3 0.693 3.362 3.960 -2.151 0.000 0.305 126 G C -1.683 172.741 174.900 -0.793 0.000 1.330 126 G CA -0.239 44.190 45.100 -1.119 0.000 0.789 126 G HN 1.468 nan 8.290 nan 0.000 0.487 127 H N -1.639 117.324 119.070 -0.180 0.000 2.961 127 H HA 0.827 4.098 4.556 -2.142 0.000 0.371 127 H C -1.918 173.581 175.328 0.284 0.000 1.190 127 H CA -0.953 55.145 56.048 0.083 0.000 1.138 127 H CB 2.883 32.658 29.762 0.023 0.000 1.816 127 H HN 0.337 nan 8.280 nan 0.000 0.551 128 D N 1.121 121.754 120.400 0.389 0.000 2.879 128 D HA 0.326 3.675 4.640 -2.151 0.000 0.236 128 D C -0.871 175.522 176.300 0.154 0.000 1.171 128 D CA -0.434 53.702 54.000 0.226 0.000 0.868 128 D CB 2.701 43.699 40.800 0.329 0.000 1.598 128 D HN 0.656 nan 8.370 nan 0.000 0.497 129 T N 2.325 116.888 114.554 0.015 0.000 2.779 129 T HA 0.507 3.566 4.350 -2.151 0.000 0.280 129 T C -0.427 174.268 174.700 -0.008 0.000 0.987 129 T CA -0.386 61.765 62.100 0.084 0.000 0.966 129 T CB 0.390 69.338 68.868 0.134 0.000 0.933 129 T HN 0.073 nan 8.240 nan 0.000 0.442 130 F N 2.272 122.379 119.950 0.261 0.000 2.469 130 F HA 0.613 3.837 4.527 -2.172 0.000 0.332 130 F C 1.091 177.140 175.800 0.416 0.000 1.103 130 F CA -0.704 57.487 58.000 0.318 0.000 0.979 130 F CB 1.974 41.140 39.000 0.276 0.000 1.137 130 F HN 0.539 nan 8.300 nan 0.000 0.463 131 T N -1.519 113.430 114.554 0.658 0.000 2.888 131 T HA 0.437 3.496 4.350 -2.151 0.000 0.288 131 T C 0.353 175.308 174.700 0.426 0.000 1.063 131 T CA -1.003 61.428 62.100 0.551 0.000 1.010 131 T CB 2.188 71.236 68.868 0.300 0.000 1.214 131 T HN 0.556 nan 8.240 nan 0.000 0.533 132 K N -0.068 120.381 120.400 0.083 0.000 2.379 132 K HA 0.384 3.413 4.320 -2.151 0.000 0.194 132 K C 0.266 176.898 176.600 0.054 0.000 1.031 132 K CA -0.036 56.136 56.287 -0.191 0.000 1.037 132 K CB -0.185 32.044 32.500 -0.451 0.000 0.824 132 K HN 0.485 nan 8.250 nan 0.000 0.516 133 V N 0.000 119.955 119.914 0.069 0.000 2.409 133 V HA 0.000 2.829 4.120 -2.151 0.000 0.244 133 V CA 0.000 62.290 62.300 -0.017 0.000 1.235 133 V CB 0.000 31.754 31.823 -0.115 0.000 1.184 133 V HN 0.000 nan 8.190 nan 0.000 0.556