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 2f7s_1_B DATA FIRST_RESID 6 DATA SEQUENCE YDYLIKLLAL GDSGVGKTTF LYRYTDNKFN PKFITTVGID FREKRVVYNA DATA SEQUENCE XXXXXXXXKA FKVHLQLWDT AGQERFRSLT TAFFRDAMGF LLMFDLTSQQ DATA SEQUENCE SFLNVRNWMS QLQANAYcEN PDIVLIGNKA DLPDQREVNE RQARELADKY DATA SEQUENCE GIPYFETSAA TGQNVEKAVE TLLDLIMKRM EQcV 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 6 Y HA 0.000 nan 4.550 nan 0.000 0.201 6 Y C 0.000 175.830 175.900 -0.117 0.000 1.272 6 Y CA 0.000 58.066 58.100 -0.056 0.000 1.940 6 Y CB 0.000 38.446 38.460 -0.023 0.000 1.050 7 D N 1.068 121.522 120.400 0.089 0.000 2.121 7 D HA 0.004 4.645 4.640 0.002 0.000 0.209 7 D C -0.463 175.702 176.300 -0.225 0.000 0.981 7 D CA 1.955 55.805 54.000 -0.250 0.000 0.875 7 D CB 0.029 40.520 40.800 -0.515 0.000 1.016 7 D HN 0.527 nan 8.370 nan 0.000 0.452 8 Y N -0.077 120.329 120.300 0.177 0.000 2.409 8 Y HA 0.433 4.985 4.550 0.002 0.000 0.343 8 Y C -0.245 175.530 175.900 -0.208 0.000 0.973 8 Y CA -1.230 56.902 58.100 0.055 0.000 1.064 8 Y CB 1.686 40.154 38.460 0.015 0.000 1.207 8 Y HN -0.177 nan 8.280 nan 0.000 0.452 9 L N 4.978 126.084 121.223 -0.195 0.000 2.255 9 L HA 0.514 4.855 4.340 0.002 0.000 0.289 9 L C -1.312 175.483 176.870 -0.125 0.000 1.046 9 L CA -0.184 54.430 54.840 -0.378 0.000 0.816 9 L CB 0.024 41.803 42.059 -0.467 0.000 1.197 9 L HN 0.486 nan 8.230 nan 0.000 0.427 10 I N 5.340 125.848 120.570 -0.103 0.000 2.328 10 I HA 0.300 4.471 4.170 0.002 0.000 0.287 10 I C 0.045 176.121 176.117 -0.068 0.000 1.012 10 I CA -0.496 60.764 61.300 -0.066 0.000 1.195 10 I CB 1.257 39.228 38.000 -0.048 0.000 1.350 10 I HN 0.672 nan 8.210 nan 0.000 0.464 11 K N 7.411 127.770 120.400 -0.069 0.000 2.258 11 K HA 0.599 4.921 4.320 0.002 0.000 0.284 11 K C -1.216 175.339 176.600 -0.074 0.000 1.051 11 K CA -0.327 55.917 56.287 -0.073 0.000 0.923 11 K CB 0.864 33.316 32.500 -0.080 0.000 1.046 11 K HN 0.531 nan 8.250 nan 0.000 0.474 12 L N 5.443 126.624 121.223 -0.070 0.000 2.354 12 L HA 0.526 4.867 4.340 0.002 0.000 0.269 12 L C -0.751 176.068 176.870 -0.084 0.000 1.005 12 L CA -1.186 53.623 54.840 -0.051 0.000 0.819 12 L CB 1.665 43.700 42.059 -0.040 0.000 1.311 12 L HN 0.519 nan 8.230 nan 0.000 0.423 13 L N 1.734 122.934 121.223 -0.038 0.000 2.346 13 L HA 0.718 5.060 4.340 0.002 0.000 0.274 13 L C 0.024 176.879 176.870 -0.025 0.000 1.007 13 L CA -0.722 54.033 54.840 -0.142 0.000 0.818 13 L CB 1.939 43.794 42.059 -0.340 0.000 1.284 13 L HN 0.662 nan 8.230 nan 0.000 0.424 14 A N 4.558 127.387 122.820 0.014 0.000 2.276 14 A HA 0.743 5.064 4.320 0.002 0.000 0.300 14 A C -0.585 176.983 177.584 -0.027 0.000 1.235 14 A CA -0.268 51.762 52.037 -0.013 0.000 0.867 14 A CB 0.199 19.210 19.000 0.019 0.000 1.137 14 A HN 0.642 nan 8.150 nan 0.000 0.527 15 L N 2.315 123.449 121.223 -0.148 0.000 2.354 15 L HA 0.887 5.228 4.340 0.002 0.000 0.269 15 L C 0.499 177.203 176.870 -0.277 0.000 1.005 15 L CA -0.356 54.330 54.840 -0.258 0.000 0.819 15 L CB 2.472 44.241 42.059 -0.484 0.000 1.311 15 L HN 1.024 nan 8.230 nan 0.000 0.423 16 G N 0.857 109.488 108.800 -0.282 0.000 2.350 16 G HA2 0.125 4.086 3.960 0.002 0.000 0.304 16 G HA3 0.125 4.086 3.960 0.002 0.000 0.304 16 G C -2.024 172.785 174.900 -0.151 0.000 1.421 16 G CA -0.956 44.016 45.100 -0.213 0.000 0.934 16 G HN 0.419 nan 8.290 nan 0.000 0.632 17 D N 0.327 120.669 120.400 -0.097 0.000 2.368 17 D HA 0.468 5.109 4.640 0.002 0.000 0.240 17 D C 1.176 177.452 176.300 -0.039 0.000 1.169 17 D CA 0.341 54.307 54.000 -0.056 0.000 0.906 17 D CB 0.885 41.674 40.800 -0.020 0.000 1.187 17 D HN 0.380 nan 8.370 nan 0.000 0.435 18 S N -0.231 115.452 115.700 -0.029 0.000 2.554 18 S HA 0.291 4.762 4.470 0.002 0.000 0.290 18 S C 1.513 176.109 174.600 -0.006 0.000 1.309 18 S CA 0.849 59.038 58.200 -0.018 0.000 1.047 18 S CB 0.352 63.544 63.200 -0.013 0.000 0.828 18 S HN 0.710 nan 8.310 nan 0.000 0.509 19 G N 1.258 110.056 108.800 -0.003 0.000 2.184 19 G HA2 -0.270 3.691 3.960 0.002 0.000 0.264 19 G HA3 -0.270 3.691 3.960 0.002 0.000 0.264 19 G C 0.728 175.634 174.900 0.011 0.000 0.975 19 G CA 0.336 45.440 45.100 0.006 0.000 0.642 19 G HN 0.660 nan 8.290 nan 0.000 0.536 20 V N 0.139 120.054 119.914 0.002 0.000 2.970 20 V HA 0.379 4.500 4.120 0.002 0.000 0.260 20 V C 2.300 178.389 176.094 -0.009 0.000 1.100 20 V CA 2.337 64.636 62.300 -0.001 0.000 1.122 20 V CB -0.263 31.552 31.823 -0.013 0.000 0.721 20 V HN 2.036 nan 8.190 nan 0.000 0.483 21 G N -0.348 108.455 108.800 0.005 0.000 2.154 21 G HA2 -0.209 3.752 3.960 0.002 0.000 0.186 21 G HA3 -0.209 3.752 3.960 0.002 0.000 0.186 21 G C 0.749 175.691 174.900 0.070 0.000 1.000 21 G CA 0.342 45.464 45.100 0.038 0.000 0.664 21 G HN 0.394 nan 8.290 nan 0.000 0.513 22 K N -0.115 120.300 120.400 0.025 0.000 2.001 22 K HA -0.120 4.201 4.320 0.002 0.000 0.214 22 K C 2.514 179.191 176.600 0.128 0.000 1.050 22 K CA 2.065 58.374 56.287 0.037 0.000 0.934 22 K CB -0.414 32.079 32.500 -0.011 0.000 0.718 22 K HN 0.324 nan 8.250 nan 0.000 0.443 23 T N 0.748 115.361 114.554 0.098 0.000 2.833 23 T HA -0.102 4.249 4.350 0.002 0.000 0.269 23 T C 1.890 176.681 174.700 0.151 0.000 1.054 23 T CA 1.725 63.895 62.100 0.117 0.000 1.135 23 T CB -0.297 68.616 68.868 0.074 0.000 0.869 23 T HN 0.310 nan 8.240 nan 0.000 0.466 24 T N 1.438 116.072 114.554 0.133 0.000 2.904 24 T HA 0.064 4.415 4.350 0.002 0.000 0.267 24 T C 1.490 176.304 174.700 0.190 0.000 1.059 24 T CA 0.461 62.639 62.100 0.129 0.000 1.137 24 T CB -0.399 68.517 68.868 0.079 0.000 0.879 24 T HN 0.326 nan 8.240 nan 0.000 0.467 25 F N 1.968 121.952 119.950 0.056 0.000 2.051 25 F HA -0.033 4.496 4.527 0.002 0.000 0.296 25 F C 1.898 177.750 175.800 0.087 0.000 1.122 25 F CA 1.271 59.300 58.000 0.048 0.000 1.201 25 F CB -0.420 38.581 39.000 0.001 0.000 0.978 25 F HN 0.015 nan 8.300 nan 0.000 0.472 26 L N -1.258 120.131 121.223 0.277 0.000 2.131 26 L HA -0.249 4.092 4.340 0.002 0.000 0.210 26 L C 2.293 179.238 176.870 0.124 0.000 1.092 26 L CA 1.478 56.432 54.840 0.190 0.000 0.759 26 L CB -1.056 41.118 42.059 0.193 0.000 0.903 26 L HN 0.235 nan 8.230 nan 0.000 0.435 27 Y N 0.905 121.228 120.300 0.039 0.000 2.145 27 Y HA -0.319 4.232 4.550 0.002 0.000 0.286 27 Y C 2.911 178.788 175.900 -0.039 0.000 1.145 27 Y CA 1.632 59.732 58.100 0.001 0.000 1.148 27 Y CB -0.035 38.422 38.460 -0.004 0.000 0.981 27 Y HN -0.003 nan 8.280 nan 0.000 0.507 28 R N -0.145 120.423 120.500 0.112 0.000 2.080 28 R HA -0.259 4.082 4.340 0.002 0.000 0.236 28 R C 2.152 178.381 176.300 -0.118 0.000 1.137 28 R CA 2.319 58.413 56.100 -0.010 0.000 0.943 28 R CB -1.719 28.528 30.300 -0.087 0.000 0.846 28 R HN 0.556 nan 8.270 nan 0.000 0.431 29 Y N 0.179 120.309 120.300 -0.284 0.000 2.242 29 Y HA -0.095 4.456 4.550 0.002 0.000 0.291 29 Y C 1.833 177.613 175.900 -0.201 0.000 1.137 29 Y CA 2.182 60.120 58.100 -0.269 0.000 1.181 29 Y CB -0.277 38.013 38.460 -0.284 0.000 0.989 29 Y HN 0.120 nan 8.280 nan 0.000 0.527 30 T N -0.990 113.472 114.554 -0.153 0.000 3.065 30 T HA 0.029 4.380 4.350 0.002 0.000 0.234 30 T C -0.399 174.108 174.700 -0.321 0.000 1.017 30 T CA 0.818 62.792 62.100 -0.210 0.000 1.292 30 T CB -0.410 68.418 68.868 -0.067 0.000 1.005 30 T HN 0.423 nan 8.240 nan 0.000 0.423 31 D N 1.470 121.593 120.400 -0.462 0.000 4.621 31 D HA -0.151 4.490 4.640 0.002 0.000 0.241 31 D C -0.939 175.136 176.300 -0.376 0.000 1.065 31 D CA 0.282 53.919 54.000 -0.606 0.000 1.247 31 D CB -1.070 39.471 40.800 -0.431 0.000 0.793 31 D HN 0.334 nan 8.370 nan 0.000 0.391 32 N N 3.482 121.965 118.700 -0.362 0.000 2.839 32 N HA 0.076 4.817 4.740 0.002 0.000 0.258 32 N C 0.639 176.030 175.510 -0.199 0.000 1.150 32 N CA -0.276 52.648 53.050 -0.211 0.000 0.957 32 N CB 1.332 39.737 38.487 -0.136 0.000 1.560 32 N HN 0.432 nan 8.380 nan 0.000 0.588 33 K N 2.402 122.666 120.400 -0.226 0.000 2.044 33 K HA -0.135 4.186 4.320 0.002 0.000 0.224 33 K C -0.231 176.062 176.600 -0.512 0.000 1.056 33 K CA 1.966 58.014 56.287 -0.398 0.000 0.962 33 K CB -0.059 32.145 32.500 -0.493 0.000 0.730 33 K HN 0.440 nan 8.250 nan 0.000 0.453 34 F N 0.161 120.110 119.950 -0.001 0.000 2.538 34 F HA 0.368 4.896 4.527 0.002 0.000 0.325 34 F C -0.068 175.729 175.800 -0.005 0.000 1.066 34 F CA -1.129 56.873 58.000 0.003 0.000 0.946 34 F CB 1.542 40.539 39.000 -0.005 0.000 1.199 34 F HN 0.207 nan 8.300 nan 0.000 0.473 35 N N 1.019 119.843 118.700 0.207 0.000 2.331 35 N HA 0.426 5.167 4.740 0.002 0.000 0.280 35 N C -3.501 172.033 175.510 0.041 0.000 1.155 35 N CA -1.593 51.520 53.050 0.103 0.000 0.822 35 N CB 2.356 40.893 38.487 0.083 0.000 1.619 35 N HN 0.195 nan 8.380 nan 0.000 0.476 36 P HA 0.369 nan 4.420 nan 0.000 0.278 36 P C -1.071 176.051 177.300 -0.298 0.000 1.238 36 P CA -0.177 62.811 63.100 -0.186 0.000 0.794 36 P CB 1.233 32.820 31.700 -0.190 0.000 0.955 37 K N 1.555 121.668 120.400 -0.478 0.000 2.371 37 K HA 0.599 4.921 4.320 0.002 0.000 0.251 37 K C -1.033 175.169 176.600 -0.663 0.000 0.934 37 K CA -0.482 55.582 56.287 -0.373 0.000 0.798 37 K CB 1.554 33.975 32.500 -0.131 0.000 1.204 37 K HN 0.296 nan 8.250 nan 0.000 0.427 38 F N 2.500 122.480 119.950 0.050 0.000 2.493 38 F HA 0.603 5.131 4.527 0.002 0.000 0.329 38 F C -0.251 175.578 175.800 0.049 0.000 1.126 38 F CA -0.808 57.220 58.000 0.047 0.000 0.937 38 F CB 1.146 40.176 39.000 0.051 0.000 1.146 38 F HN 0.249 nan 8.300 nan 0.000 0.442 39 I N 1.230 121.912 120.570 0.186 0.000 2.894 39 I HA 0.668 4.839 4.170 0.002 0.000 0.302 39 I C -0.753 175.431 176.117 0.111 0.000 1.188 39 I CA -0.136 61.237 61.300 0.121 0.000 1.014 39 I CB 2.787 40.823 38.000 0.061 0.000 1.242 39 I HN 0.693 nan 8.210 nan 0.000 0.430 40 T N 2.088 116.702 114.554 0.101 0.000 2.802 40 T HA 0.488 4.840 4.350 0.002 0.000 0.311 40 T C -1.340 173.396 174.700 0.060 0.000 1.405 40 T CA -0.396 61.758 62.100 0.089 0.000 1.016 40 T CB 1.448 70.388 68.868 0.119 0.000 1.352 40 T HN 0.654 nan 8.240 nan 0.000 0.498 41 T N 0.822 115.403 114.554 0.044 0.000 2.767 41 T HA 0.690 5.041 4.350 0.002 0.000 0.288 41 T C 0.287 174.993 174.700 0.011 0.000 0.963 41 T CA -0.592 61.518 62.100 0.017 0.000 1.019 41 T CB 0.529 69.404 68.868 0.011 0.000 0.923 41 T HN 0.806 nan 8.240 nan 0.000 0.468 42 V N 0.442 120.340 119.914 -0.028 0.000 2.994 42 V HA 1.075 5.196 4.120 0.002 0.000 0.318 42 V C 0.398 176.468 176.094 -0.039 0.000 1.085 42 V CA -0.503 61.766 62.300 -0.051 0.000 0.998 42 V CB 1.220 32.942 31.823 -0.169 0.000 1.063 42 V HN 1.391 nan 8.190 nan 0.000 0.447 43 G N 1.223 110.010 108.800 -0.021 0.000 2.441 43 G HA2 0.630 4.591 3.960 0.002 0.000 0.294 43 G HA3 0.630 4.591 3.960 0.002 0.000 0.294 43 G C -1.482 173.442 174.900 0.040 0.000 1.393 43 G CA -0.263 44.839 45.100 0.003 0.000 0.796 43 G HN 1.588 nan 8.290 nan 0.000 0.494 44 I N -1.809 118.808 120.570 0.079 0.000 2.892 44 I HA 0.882 5.053 4.170 0.002 0.000 0.306 44 I C -1.398 174.773 176.117 0.089 0.000 1.078 44 I CA -1.054 60.337 61.300 0.152 0.000 1.032 44 I CB 2.760 40.938 38.000 0.297 0.000 1.229 44 I HN 0.647 nan 8.210 nan 0.000 0.435 45 D N 3.246 123.672 120.400 0.043 0.000 2.583 45 D HA 0.491 5.132 4.640 0.002 0.000 0.248 45 D C -1.280 174.800 176.300 -0.367 0.000 1.209 45 D CA -0.337 53.536 54.000 -0.211 0.000 0.848 45 D CB 2.408 43.075 40.800 -0.221 0.000 1.431 45 D HN 0.586 nan 8.370 nan 0.000 0.436 46 F N -1.492 118.036 119.950 -0.703 0.000 2.631 46 F HA 0.806 5.334 4.527 0.001 0.000 0.328 46 F C -0.413 175.137 175.800 -0.417 0.000 1.067 46 F CA -1.033 56.467 58.000 -0.834 0.000 0.969 46 F CB 1.651 39.680 39.000 -1.619 0.000 1.332 46 F HN 0.212 nan 8.300 nan 0.000 0.490 47 R N 0.193 120.681 120.500 -0.019 0.000 2.869 47 R HA 0.625 4.966 4.340 0.002 0.000 0.263 47 R C -1.442 174.920 176.300 0.104 0.000 1.066 47 R CA -1.180 54.920 56.100 0.001 0.000 0.960 47 R CB 2.665 32.946 30.300 -0.032 0.000 1.221 47 R HN 0.798 nan 8.270 nan 0.000 0.474 48 E N 0.645 120.871 120.200 0.044 0.000 2.367 48 E HA 0.401 4.753 4.350 0.002 0.000 0.273 48 E C -1.514 175.034 176.600 -0.087 0.000 0.903 48 E CA -0.924 55.466 56.400 -0.016 0.000 0.764 48 E CB 3.213 32.910 29.700 -0.005 0.000 1.252 48 E HN 0.233 nan 8.360 nan 0.000 0.446 49 K N 1.379 121.684 120.400 -0.159 0.000 2.535 49 K HA 0.323 4.644 4.320 0.002 0.000 0.251 49 K C -1.289 175.192 176.600 -0.199 0.000 0.942 49 K CA -0.775 55.432 56.287 -0.134 0.000 0.798 49 K CB 1.378 33.843 32.500 -0.058 0.000 1.267 49 K HN 0.212 nan 8.250 nan 0.000 0.434 50 R N 2.613 123.015 120.500 -0.162 0.000 2.254 50 R HA 0.479 4.820 4.340 0.002 0.000 0.318 50 R C -1.086 175.202 176.300 -0.020 0.000 1.031 50 R CA -0.514 55.522 56.100 -0.106 0.000 0.905 50 R CB 1.298 31.568 30.300 -0.051 0.000 1.050 50 R HN 0.448 nan 8.270 nan 0.000 0.456 51 V N 3.222 123.147 119.914 0.018 0.000 3.114 51 V HA 0.467 4.588 4.120 0.002 0.000 0.308 51 V C -1.052 175.102 176.094 0.099 0.000 1.168 51 V CA -0.780 61.552 62.300 0.052 0.000 1.015 51 V CB 3.088 34.941 31.823 0.049 0.000 1.050 51 V HN 0.391 nan 8.190 nan 0.000 0.433 52 V N 4.211 124.194 119.914 0.114 0.000 2.409 52 V HA 0.428 4.549 4.120 0.002 0.000 0.291 52 V C -1.145 175.071 176.094 0.203 0.000 1.020 52 V CA -0.643 61.744 62.300 0.144 0.000 0.848 52 V CB 1.397 33.270 31.823 0.084 0.000 0.990 52 V HN 0.766 nan 8.190 nan 0.000 0.430 53 Y N 5.038 125.414 120.300 0.128 0.000 2.331 53 Y HA 0.503 5.053 4.550 0.001 0.000 0.338 53 Y C 0.222 176.206 175.900 0.141 0.000 0.992 53 Y CA -0.799 57.383 58.100 0.138 0.000 1.121 53 Y CB 1.284 39.843 38.460 0.166 0.000 1.184 53 Y HN 0.624 nan 8.280 nan 0.000 0.469 54 N N 5.619 124.046 118.700 -0.455 0.000 2.420 54 N HA 0.369 5.110 4.740 0.002 0.000 0.249 54 N C -0.149 174.937 175.510 -0.708 0.000 1.033 54 N CA -0.030 52.757 53.050 -0.438 0.000 0.944 54 N CB 1.486 39.817 38.487 -0.261 0.000 1.113 54 N HN 0.828 nan 8.380 nan 0.000 0.502 65 A N 1.730 124.314 122.820 -0.394 0.000 2.251 65 A HA -0.194 4.127 4.320 0.002 0.000 0.283 65 A C -0.848 176.630 177.584 -0.176 0.000 1.415 65 A CA 1.065 52.968 52.037 -0.223 0.000 0.742 65 A CB -2.136 16.773 19.000 -0.151 0.000 1.151 65 A HN 0.459 nan 8.150 nan 0.000 0.354 66 F N -0.115 119.879 119.950 0.074 0.000 2.375 66 F HA 0.497 5.025 4.527 0.001 0.000 0.333 66 F C 0.907 176.769 175.800 0.103 0.000 1.104 66 F CA -0.484 57.580 58.000 0.108 0.000 1.149 66 F CB 1.073 40.181 39.000 0.179 0.000 1.190 66 F HN 0.280 nan 8.300 nan 0.000 0.533 67 K N 2.586 123.178 120.400 0.319 0.000 2.266 67 K HA 0.425 4.746 4.320 0.002 0.000 0.274 67 K C -1.358 175.353 176.600 0.185 0.000 1.090 67 K CA -0.139 56.269 56.287 0.202 0.000 0.925 67 K CB 0.554 33.146 32.500 0.152 0.000 1.225 67 K HN 0.366 nan 8.250 nan 0.000 0.458 68 V N 4.264 124.278 119.914 0.165 0.000 2.459 68 V HA 0.227 4.348 4.120 0.002 0.000 0.295 68 V C -0.701 175.463 176.094 0.118 0.000 1.029 68 V CA -0.941 61.433 62.300 0.123 0.000 0.874 68 V CB 1.303 33.176 31.823 0.083 0.000 0.985 68 V HN 0.674 nan 8.190 nan 0.000 0.438 69 H N 4.795 123.878 119.070 0.022 0.000 2.685 69 H HA 0.522 5.079 4.556 0.002 0.000 0.286 69 H C -0.518 174.819 175.328 0.015 0.000 1.102 69 H CA -0.241 55.820 56.048 0.021 0.000 1.254 69 H CB 0.632 30.402 29.762 0.013 0.000 1.397 69 H HN 0.526 nan 8.280 nan 0.000 0.473 70 L N 4.693 125.887 121.223 -0.048 0.000 2.281 70 L HA 0.232 4.573 4.340 0.002 0.000 0.285 70 L C 0.078 176.959 176.870 0.018 0.000 1.074 70 L CA -0.205 54.638 54.840 0.004 0.000 0.817 70 L CB 1.028 43.084 42.059 -0.005 0.000 1.168 70 L HN 0.608 nan 8.230 nan 0.000 0.434 71 Q N 4.725 124.585 119.800 0.099 0.000 2.368 71 Q HA 0.519 4.860 4.340 0.002 0.000 0.263 71 Q C -1.689 174.447 176.000 0.226 0.000 1.009 71 Q CA -0.757 55.121 55.803 0.125 0.000 0.818 71 Q CB 1.328 30.126 28.738 0.101 0.000 1.239 71 Q HN 0.527 nan 8.270 nan 0.000 0.464 72 L N 4.132 125.454 121.223 0.164 0.000 2.307 72 L HA 0.599 4.940 4.340 0.002 0.000 0.284 72 L C -0.895 176.099 176.870 0.207 0.000 1.023 72 L CA -0.273 54.700 54.840 0.223 0.000 0.810 72 L CB 0.795 42.924 42.059 0.116 0.000 1.231 72 L HN 0.603 nan 8.230 nan 0.000 0.423 73 W N 1.106 122.461 121.300 0.090 0.000 2.655 73 W HA 0.674 5.335 4.660 0.001 0.000 0.358 73 W C -0.343 176.216 176.519 0.067 0.000 1.100 73 W CA -0.276 57.134 57.345 0.109 0.000 1.195 73 W CB 1.228 30.745 29.460 0.095 0.000 1.403 73 W HN 0.325 nan 8.180 nan 0.000 0.589 74 D N -0.808 119.772 120.400 0.300 0.000 2.654 74 D HA 0.360 5.001 4.640 0.002 0.000 0.231 74 D C -1.002 175.391 176.300 0.156 0.000 1.239 74 D CA -0.370 53.729 54.000 0.165 0.000 0.790 74 D CB 1.680 42.530 40.800 0.082 0.000 1.480 74 D HN 0.255 nan 8.370 nan 0.000 0.442 75 T N -0.453 114.168 114.554 0.112 0.000 2.928 75 T HA 0.892 5.243 4.350 0.002 0.000 0.284 75 T C -0.134 174.602 174.700 0.060 0.000 1.008 75 T CA -0.731 61.422 62.100 0.089 0.000 1.057 75 T CB 1.719 70.632 68.868 0.075 0.000 1.018 75 T HN 0.473 nan 8.240 nan 0.000 0.493 76 A N 0.167 123.014 122.820 0.045 0.000 2.454 76 A HA 0.848 5.169 4.320 0.002 0.000 0.302 76 A C 0.944 178.550 177.584 0.036 0.000 1.079 76 A CA -0.428 51.629 52.037 0.034 0.000 0.731 76 A CB 0.771 19.781 19.000 0.017 0.000 1.299 76 A HN 2.242 nan 8.150 nan 0.000 0.413 77 G N 0.800 109.628 108.800 0.047 0.000 2.176 77 G HA2 -0.287 3.674 3.960 0.002 0.000 0.252 77 G HA3 -0.287 3.674 3.960 0.002 0.000 0.252 77 G C 0.814 175.781 174.900 0.111 0.000 1.024 77 G CA 0.869 46.010 45.100 0.068 0.000 0.755 77 G HN 1.245 nan 8.290 nan 0.000 0.507 78 Q N -0.064 119.800 119.800 0.107 0.000 2.079 78 Q HA -0.061 4.280 4.340 0.002 0.000 0.200 78 Q C 1.975 178.072 176.000 0.163 0.000 0.974 78 Q CA 1.592 57.487 55.803 0.152 0.000 0.840 78 Q CB -0.186 28.622 28.738 0.117 0.000 0.898 78 Q HN 0.692 nan 8.270 nan 0.000 0.430 79 E N 1.063 121.329 120.200 0.109 0.000 2.072 79 E HA -0.123 4.228 4.350 0.002 0.000 0.191 79 E C 2.270 178.923 176.600 0.088 0.000 0.985 79 E CA 0.538 56.987 56.400 0.082 0.000 0.801 79 E CB 0.118 29.853 29.700 0.059 0.000 0.750 79 E HN 0.320 nan 8.360 nan 0.000 0.452 80 R N -0.515 120.048 120.500 0.105 0.000 2.105 80 R HA -0.165 4.176 4.340 0.002 0.000 0.239 80 R C 2.250 178.646 176.300 0.159 0.000 1.135 80 R CA 1.478 57.645 56.100 0.112 0.000 0.967 80 R CB -0.350 30.015 30.300 0.108 0.000 0.861 80 R HN 0.260 nan 8.270 nan 0.000 0.442 81 F N 1.496 121.467 119.950 0.035 0.000 2.234 81 F HA -0.036 4.491 4.527 0.001 0.000 0.296 81 F C 2.236 178.063 175.800 0.045 0.000 1.089 81 F CA 1.000 59.021 58.000 0.035 0.000 1.343 81 F CB 0.013 39.030 39.000 0.029 0.000 1.040 81 F HN -0.206 nan 8.300 nan 0.000 0.498 82 R N 0.348 120.816 120.500 -0.053 0.000 2.080 82 R HA -0.149 4.192 4.340 0.002 0.000 0.236 82 R C 2.374 178.602 176.300 -0.118 0.000 1.137 82 R CA 1.653 57.678 56.100 -0.125 0.000 0.943 82 R CB -1.325 28.968 30.300 -0.012 0.000 0.846 82 R HN 0.278 nan 8.270 nan 0.000 0.431 83 S N 1.459 117.134 115.700 -0.043 0.000 2.365 83 S HA -0.160 4.311 4.470 0.002 0.000 0.225 83 S C 1.985 176.559 174.600 -0.044 0.000 1.039 83 S CA 1.068 59.254 58.200 -0.023 0.000 1.033 83 S CB -0.338 62.865 63.200 0.005 0.000 0.887 83 S HN 0.088 nan 8.310 nan 0.000 0.447 84 L N 1.706 122.891 121.223 -0.062 0.000 1.990 84 L HA -0.147 4.194 4.340 0.002 0.000 0.213 84 L C 2.567 179.379 176.870 -0.097 0.000 1.072 84 L CA 1.955 56.757 54.840 -0.063 0.000 0.755 84 L CB -1.628 40.423 42.059 -0.014 0.000 0.889 84 L HN 0.304 nan 8.230 nan 0.000 0.432 85 T N -1.999 112.408 114.554 -0.245 0.000 2.759 85 T HA -0.189 4.162 4.350 0.002 0.000 0.269 85 T C 1.773 176.575 174.700 0.171 0.000 1.042 85 T CA 1.771 63.814 62.100 -0.094 0.000 1.140 85 T CB -0.474 68.263 68.868 -0.218 0.000 0.864 85 T HN 0.373 nan 8.240 nan 0.000 0.455 86 T N 1.844 116.443 114.554 0.076 0.000 2.737 86 T HA 0.030 4.381 4.350 0.002 0.000 0.265 86 T C 2.467 177.232 174.700 0.109 0.000 1.038 86 T CA 1.129 63.300 62.100 0.117 0.000 1.144 86 T CB -0.572 68.323 68.868 0.046 0.000 0.866 86 T HN 0.451 nan 8.240 nan 0.000 0.434 87 A N 1.106 123.950 122.820 0.040 0.000 1.908 87 A HA -0.072 4.249 4.320 0.002 0.000 0.218 87 A C 1.993 179.586 177.584 0.015 0.000 1.181 87 A CA 1.488 53.519 52.037 -0.011 0.000 0.627 87 A CB -1.069 17.877 19.000 -0.090 0.000 0.818 87 A HN 0.463 nan 8.150 nan 0.000 0.445 88 F N -0.344 119.530 119.950 -0.126 0.000 2.063 88 F HA -0.232 4.296 4.527 0.001 0.000 0.298 88 F C 1.931 177.592 175.800 -0.232 0.000 1.109 88 F CA 2.109 59.974 58.000 -0.224 0.000 1.212 88 F CB -0.535 38.258 39.000 -0.346 0.000 0.973 88 F HN 0.236 nan 8.300 nan 0.000 0.480 89 F N -0.193 119.776 119.950 0.032 0.000 2.367 89 F HA 0.036 4.565 4.527 0.003 0.000 0.298 89 F C 1.186 176.973 175.800 -0.022 0.000 1.094 89 F CA 0.338 58.330 58.000 -0.013 0.000 1.409 89 F CB -0.515 38.543 39.000 0.097 0.000 1.064 89 F HN -0.305 nan 8.300 nan 0.000 0.528 90 R N 2.051 122.626 120.500 0.125 0.000 2.504 90 R HA -0.175 4.166 4.340 0.002 0.000 0.302 90 R C 0.104 176.415 176.300 0.018 0.000 0.893 90 R CA 0.733 56.867 56.100 0.058 0.000 1.138 90 R CB -0.703 29.604 30.300 0.013 0.000 0.880 90 R HN 0.283 nan 8.270 nan 0.000 0.415 91 D N 0.750 121.165 120.400 0.026 0.000 3.059 91 D HA -0.240 4.402 4.640 0.002 0.000 0.220 91 D C -0.605 175.682 176.300 -0.021 0.000 1.169 91 D CA 1.470 55.469 54.000 -0.002 0.000 0.902 91 D CB -1.436 39.357 40.800 -0.012 0.000 1.116 91 D HN 0.721 nan 8.370 nan 0.000 0.417 92 A N -0.221 122.601 122.820 0.003 0.000 2.488 92 A HA 0.387 4.708 4.320 0.002 0.000 0.249 92 A C 1.402 178.940 177.584 -0.076 0.000 1.083 92 A CA 0.315 52.345 52.037 -0.013 0.000 0.768 92 A CB 0.323 19.403 19.000 0.133 0.000 1.017 92 A HN 0.212 nan 8.150 nan 0.000 0.496 93 M N 2.103 121.636 119.600 -0.111 0.000 2.514 93 M HA 0.206 4.687 4.480 0.002 0.000 0.258 93 M C 0.963 177.125 176.300 -0.231 0.000 1.159 93 M CA 1.073 56.278 55.300 -0.159 0.000 1.116 93 M CB 0.638 33.165 32.600 -0.121 0.000 1.333 93 M HN 0.773 nan 8.290 nan 0.000 0.487 94 G N -0.421 108.259 108.800 -0.200 0.000 2.706 94 G HA2 0.622 4.583 3.960 0.002 0.000 0.297 94 G HA3 0.622 4.583 3.960 0.002 0.000 0.297 94 G C -1.674 173.242 174.900 0.026 0.000 1.403 94 G CA -0.527 44.466 45.100 -0.177 0.000 0.954 94 G HN 0.110 nan 8.290 nan 0.000 0.500 95 F N 1.184 121.127 119.950 -0.011 0.000 2.449 95 F HA 0.391 4.919 4.527 0.001 0.000 0.342 95 F C 0.313 176.089 175.800 -0.040 0.000 1.127 95 F CA -0.944 57.049 58.000 -0.011 0.000 0.975 95 F CB 2.273 41.309 39.000 0.061 0.000 1.146 95 F HN -0.037 nan 8.300 nan 0.000 0.444 96 L N 5.508 126.795 121.223 0.106 0.000 2.312 96 L HA 0.211 4.552 4.340 0.002 0.000 0.287 96 L C -0.549 176.268 176.870 -0.089 0.000 1.091 96 L CA -0.488 54.330 54.840 -0.037 0.000 0.846 96 L CB 0.540 42.521 42.059 -0.130 0.000 1.219 96 L HN 0.458 nan 8.230 nan 0.000 0.439 97 L N 5.373 126.573 121.223 -0.038 0.000 2.259 97 L HA 0.421 4.762 4.340 0.002 0.000 0.288 97 L C -0.231 176.596 176.870 -0.072 0.000 1.051 97 L CA 0.362 55.161 54.840 -0.068 0.000 0.824 97 L CB 0.622 42.696 42.059 0.024 0.000 1.206 97 L HN 0.508 nan 8.230 nan 0.000 0.429 98 M N 6.365 125.882 119.600 -0.138 0.000 2.227 98 M HA 0.439 4.921 4.480 0.002 0.000 0.335 98 M C -0.910 175.376 176.300 -0.022 0.000 1.053 98 M CA -0.561 54.643 55.300 -0.160 0.000 0.973 98 M CB 1.470 33.921 32.600 -0.248 0.000 1.623 98 M HN 0.534 nan 8.290 nan 0.000 0.434 99 F N -0.457 119.486 119.950 -0.012 0.000 2.618 99 F HA 0.696 5.224 4.527 0.002 0.000 0.332 99 F C -0.646 175.199 175.800 0.075 0.000 1.061 99 F CA -1.224 56.798 58.000 0.037 0.000 0.974 99 F CB 0.833 39.897 39.000 0.106 0.000 1.310 99 F HN 0.330 nan 8.300 nan 0.000 0.491 100 D N 1.863 122.438 120.400 0.292 0.000 2.313 100 D HA 0.222 4.863 4.640 0.002 0.000 0.239 100 D C 0.912 177.401 176.300 0.315 0.000 1.142 100 D CA -0.047 54.053 54.000 0.167 0.000 0.847 100 D CB 1.361 42.248 40.800 0.145 0.000 1.082 100 D HN 0.748 nan 8.370 nan 0.000 0.480 101 L N 2.752 124.074 121.223 0.165 0.000 2.450 101 L HA -0.142 4.199 4.340 0.002 0.000 0.224 101 L C 1.871 178.845 176.870 0.173 0.000 1.149 101 L CA 1.233 56.223 54.840 0.250 0.000 0.816 101 L CB -0.161 41.988 42.059 0.150 0.000 0.932 101 L HN 0.478 nan 8.230 nan 0.000 0.449 102 T N -5.341 109.290 114.554 0.129 0.000 3.176 102 T HA 0.099 4.450 4.350 0.002 0.000 0.263 102 T C 0.433 175.186 174.700 0.089 0.000 1.021 102 T CA -0.137 62.016 62.100 0.088 0.000 0.905 102 T CB 0.248 69.152 68.868 0.061 0.000 1.057 102 T HN 0.082 nan 8.240 nan 0.000 0.558 103 S N 0.454 116.232 115.700 0.129 0.000 2.737 103 S HA 0.341 4.812 4.470 0.002 0.000 0.269 103 S C 0.413 175.098 174.600 0.141 0.000 1.150 103 S CA -0.564 57.706 58.200 0.115 0.000 1.077 103 S CB 1.808 65.074 63.200 0.111 0.000 1.075 103 S HN 0.197 nan 8.310 nan 0.000 0.476 104 Q N 2.766 122.616 119.800 0.084 0.000 2.291 104 Q HA -0.014 4.327 4.340 0.002 0.000 0.205 104 Q C 1.818 177.889 176.000 0.118 0.000 0.970 104 Q CA 1.752 57.595 55.803 0.066 0.000 0.876 104 Q CB -0.051 28.687 28.738 0.001 0.000 0.935 104 Q HN 0.792 nan 8.270 nan 0.000 0.455 105 Q N -0.489 119.367 119.800 0.095 0.000 2.046 105 Q HA -0.128 4.213 4.340 0.002 0.000 0.200 105 Q C 2.014 178.072 176.000 0.097 0.000 0.975 105 Q CA 2.059 57.912 55.803 0.083 0.000 0.836 105 Q CB -0.495 28.277 28.738 0.057 0.000 0.896 105 Q HN 0.511 nan 8.270 nan 0.000 0.428 106 S N -0.719 115.057 115.700 0.127 0.000 2.383 106 S HA -0.200 4.271 4.470 0.002 0.000 0.229 106 S C 1.916 176.614 174.600 0.162 0.000 1.030 106 S CA 1.247 59.533 58.200 0.144 0.000 1.002 106 S CB -0.882 62.433 63.200 0.191 0.000 0.829 106 S HN 0.510 nan 8.310 nan 0.000 0.467 107 F N 1.936 121.885 119.950 -0.002 0.000 2.259 107 F HA 0.188 4.716 4.527 0.002 0.000 0.298 107 F C 1.881 177.569 175.800 -0.187 0.000 1.088 107 F CA 0.952 58.790 58.000 -0.270 0.000 1.358 107 F CB -0.157 38.500 39.000 -0.572 0.000 1.040 107 F HN 0.151 nan 8.300 nan 0.000 0.505 108 L N 0.165 121.421 121.223 0.055 0.000 2.044 108 L HA -0.199 4.142 4.340 0.002 0.000 0.205 108 L C 1.981 178.805 176.870 -0.076 0.000 1.075 108 L CA 1.706 56.542 54.840 -0.006 0.000 0.747 108 L CB -0.964 41.143 42.059 0.081 0.000 0.903 108 L HN 0.131 nan 8.230 nan 0.000 0.435 109 N N -0.552 118.130 118.700 -0.030 0.000 2.094 109 N HA -0.194 4.547 4.740 0.002 0.000 0.191 109 N C 1.783 177.284 175.510 -0.014 0.000 1.023 109 N CA 1.318 54.363 53.050 -0.009 0.000 0.857 109 N CB -0.243 38.246 38.487 0.003 0.000 1.013 109 N HN 0.025 nan 8.380 nan 0.000 0.426 110 V N 0.981 120.836 119.914 -0.099 0.000 2.237 110 V HA -0.240 3.881 4.120 0.002 0.000 0.245 110 V C 2.409 178.457 176.094 -0.078 0.000 1.046 110 V CA 1.600 63.837 62.300 -0.105 0.000 1.007 110 V CB -0.536 31.187 31.823 -0.168 0.000 0.638 110 V HN 0.321 nan 8.190 nan 0.000 0.445 111 R N 0.442 120.770 120.500 -0.287 0.000 2.112 111 R HA -0.305 4.036 4.340 0.002 0.000 0.242 111 R C 2.187 178.455 176.300 -0.054 0.000 1.137 111 R CA 2.652 58.616 56.100 -0.227 0.000 0.944 111 R CB -0.597 29.505 30.300 -0.329 0.000 0.857 111 R HN 0.623 nan 8.270 nan 0.000 0.435 112 N N -0.199 118.488 118.700 -0.021 0.000 2.069 112 N HA -0.239 4.502 4.740 0.002 0.000 0.191 112 N C 1.476 177.025 175.510 0.065 0.000 1.031 112 N CA 1.971 55.037 53.050 0.026 0.000 0.852 112 N CB -0.539 37.969 38.487 0.035 0.000 1.018 112 N HN 0.447 nan 8.380 nan 0.000 0.423 113 W N 0.458 121.705 121.300 -0.088 0.000 2.363 113 W HA -0.003 4.658 4.660 0.002 0.000 0.296 113 W C 2.087 178.550 176.519 -0.093 0.000 1.212 113 W CA 1.044 58.341 57.345 -0.079 0.000 1.260 113 W CB -0.192 29.220 29.460 -0.080 0.000 1.131 113 W HN 0.088 nan 8.180 nan 0.000 0.530 114 M N 0.627 120.289 119.600 0.105 0.000 2.618 114 M HA -0.044 4.437 4.480 0.002 0.000 0.240 114 M C 1.742 177.922 176.300 -0.201 0.000 1.123 114 M CA 1.348 56.569 55.300 -0.132 0.000 1.060 114 M CB -0.074 32.428 32.600 -0.162 0.000 1.535 114 M HN 0.129 nan 8.290 nan 0.000 0.507 115 S N -1.065 114.590 115.700 -0.075 0.000 2.506 115 S HA -0.028 4.443 4.470 0.002 0.000 0.219 115 S C 1.367 175.935 174.600 -0.053 0.000 1.031 115 S CA -0.303 57.917 58.200 0.032 0.000 0.911 115 S CB -0.162 63.081 63.200 0.072 0.000 0.812 115 S HN 0.715 nan 8.310 nan 0.000 0.497 116 Q N 0.901 120.612 119.800 -0.149 0.000 2.247 116 Q HA 0.376 4.717 4.340 0.002 0.000 0.205 116 Q C 0.034 175.860 176.000 -0.289 0.000 0.896 116 Q CA -0.254 55.440 55.803 -0.183 0.000 0.950 116 Q CB -0.287 28.350 28.738 -0.167 0.000 1.054 116 Q HN 0.453 nan 8.270 nan 0.000 0.482 117 L N 2.492 123.524 121.223 -0.319 0.000 2.360 117 L HA 0.135 4.476 4.340 0.002 0.000 0.276 117 L C 0.338 177.107 176.870 -0.169 0.000 1.121 117 L CA -0.110 54.526 54.840 -0.339 0.000 0.845 117 L CB 1.152 42.999 42.059 -0.353 0.000 1.143 117 L HN 0.302 nan 8.230 nan 0.000 0.452 118 Q N 2.855 122.560 119.800 -0.159 0.000 2.297 118 Q HA 0.227 4.568 4.340 0.002 0.000 0.267 118 Q C 0.083 176.049 176.000 -0.056 0.000 1.006 118 Q CA -0.457 55.291 55.803 -0.092 0.000 0.896 118 Q CB 1.333 30.018 28.738 -0.089 0.000 1.186 118 Q HN 0.726 nan 8.270 nan 0.000 0.392 119 A N 4.516 127.319 122.820 -0.029 0.000 2.466 119 A HA 0.152 4.473 4.320 0.002 0.000 0.238 119 A C 0.035 177.611 177.584 -0.013 0.000 1.074 119 A CA -0.024 52.008 52.037 -0.008 0.000 0.774 119 A CB 0.368 19.371 19.000 0.004 0.000 1.015 119 A HN 0.793 nan 8.150 nan 0.000 0.498 120 N N -0.717 117.980 118.700 -0.006 0.000 2.321 120 N HA 0.538 5.279 4.740 0.002 0.000 0.290 120 N C -0.418 175.101 175.510 0.016 0.000 1.212 120 N CA -0.048 52.998 53.050 -0.006 0.000 0.767 120 N CB 2.070 40.542 38.487 -0.024 0.000 1.494 120 N HN 0.868 nan 8.380 nan 0.000 0.479 121 A N 0.900 123.734 122.820 0.023 0.000 2.567 121 A HA -0.086 4.235 4.320 0.002 0.000 0.240 121 A C 1.130 178.766 177.584 0.086 0.000 1.053 121 A CA 0.219 52.291 52.037 0.058 0.000 0.755 121 A CB -0.381 18.646 19.000 0.045 0.000 0.978 121 A HN 0.807 nan 8.150 nan 0.000 0.507 122 Y N 1.729 122.018 120.300 -0.018 0.000 2.185 122 Y HA -0.415 4.136 4.550 0.001 0.000 0.268 122 Y C 2.288 178.172 175.900 -0.028 0.000 1.281 122 Y CA 2.738 60.826 58.100 -0.020 0.000 1.101 122 Y CB -0.534 37.917 38.460 -0.016 0.000 0.914 122 Y HN 0.660 nan 8.280 nan 0.000 0.517 123 c N -0.359 118.295 118.600 0.090 0.000 2.485 123 c HA -0.010 4.561 4.570 0.002 0.000 0.277 123 c C 2.045 176.103 174.090 -0.052 0.000 1.376 123 c CA 0.594 56.922 56.329 -0.001 0.000 1.759 123 c CB -0.616 41.924 42.510 0.049 0.000 1.970 123 c HN 0.520 nan 8.230 nan 0.000 0.509 124 E N 1.080 121.258 120.200 -0.036 0.000 2.489 124 E HA 0.018 4.369 4.350 0.002 0.000 0.193 124 E C 0.036 176.585 176.600 -0.084 0.000 1.057 124 E CA 0.214 56.584 56.400 -0.049 0.000 0.866 124 E CB -0.610 29.074 29.700 -0.026 0.000 0.916 124 E HN 0.551 nan 8.360 nan 0.000 0.500 125 N N 2.661 121.295 118.700 -0.111 0.000 2.439 125 N HA 0.107 4.848 4.740 0.002 0.000 0.243 125 N C -2.636 172.751 175.510 -0.205 0.000 1.088 125 N CA -1.747 51.220 53.050 -0.137 0.000 0.940 125 N CB 0.651 39.062 38.487 -0.126 0.000 1.180 125 N HN -0.203 nan 8.380 nan 0.000 0.505 126 P HA -0.015 nan 4.420 nan 0.000 0.265 126 P C -0.661 176.421 177.300 -0.363 0.000 1.187 126 P CA 0.232 63.078 63.100 -0.424 0.000 0.766 126 P CB 0.511 31.697 31.700 -0.856 0.000 0.820 127 D N 2.074 122.301 120.400 -0.287 0.000 2.341 127 D HA 0.284 4.925 4.640 0.002 0.000 0.245 127 D C 0.274 176.497 176.300 -0.127 0.000 1.106 127 D CA 0.434 54.330 54.000 -0.172 0.000 0.905 127 D CB 0.829 41.554 40.800 -0.124 0.000 1.202 127 D HN 0.202 nan 8.370 nan 0.000 0.426 128 I N 1.050 121.610 120.570 -0.016 0.000 2.545 128 I HA 0.253 4.424 4.170 0.002 0.000 0.292 128 I C -0.632 175.550 176.117 0.107 0.000 1.040 128 I CA -0.905 60.445 61.300 0.084 0.000 1.068 128 I CB 2.364 40.453 38.000 0.148 0.000 1.251 128 I HN -0.096 nan 8.210 nan 0.000 0.424 129 V N 6.259 126.253 119.914 0.133 0.000 2.483 129 V HA 0.347 4.468 4.120 0.002 0.000 0.297 129 V C -0.416 175.782 176.094 0.173 0.000 1.027 129 V CA -0.631 61.770 62.300 0.168 0.000 0.855 129 V CB 1.992 33.925 31.823 0.183 0.000 0.995 129 V HN 0.459 nan 8.190 nan 0.000 0.424 130 L N 6.868 128.229 121.223 0.229 0.000 2.326 130 L HA 0.658 4.999 4.340 0.002 0.000 0.278 130 L C -0.642 176.451 176.870 0.371 0.000 1.092 130 L CA 0.577 55.591 54.840 0.291 0.000 0.810 130 L CB 0.798 43.059 42.059 0.336 0.000 1.153 130 L HN 0.569 nan 8.230 nan 0.000 0.439 131 I N 4.581 125.282 120.570 0.218 0.000 2.478 131 I HA 0.437 4.608 4.170 0.002 0.000 0.287 131 I C 0.237 176.110 176.117 -0.407 0.000 1.042 131 I CA -0.412 60.876 61.300 -0.020 0.000 1.067 131 I CB 1.941 39.801 38.000 -0.233 0.000 1.233 131 I HN 0.746 nan 8.210 nan 0.000 0.431 132 G N 4.112 112.684 108.800 -0.380 0.000 2.356 132 G HA2 0.289 4.250 3.960 0.002 0.000 0.312 132 G HA3 0.289 4.250 3.960 0.002 0.000 0.312 132 G C -0.570 174.103 174.900 -0.377 0.000 1.096 132 G CA -0.277 44.280 45.100 -0.905 0.000 0.950 132 G HN 0.502 nan 8.290 nan 0.000 0.428 133 N N 1.234 119.707 118.700 -0.377 0.000 2.476 133 N HA 0.277 5.018 4.740 0.002 0.000 0.275 133 N C 0.484 175.972 175.510 -0.037 0.000 1.190 133 N CA -0.464 52.508 53.050 -0.130 0.000 0.977 133 N CB 0.580 39.002 38.487 -0.107 0.000 1.200 133 N HN 0.521 nan 8.380 nan 0.000 0.515 134 K N -0.398 120.013 120.400 0.018 0.000 3.161 134 K HA -0.165 4.156 4.320 0.002 0.000 0.270 134 K C -0.022 176.600 176.600 0.036 0.000 1.115 134 K CA 0.574 56.880 56.287 0.031 0.000 0.789 134 K CB -1.733 30.786 32.500 0.031 0.000 1.256 134 K HN 0.551 nan 8.250 nan 0.000 0.492 135 A N 0.608 123.449 122.820 0.036 0.000 2.239 135 A HA -0.081 4.240 4.320 0.002 0.000 0.209 135 A C 1.320 178.926 177.584 0.037 0.000 1.171 135 A CA 1.466 53.528 52.037 0.042 0.000 0.768 135 A CB -0.336 18.688 19.000 0.040 0.000 0.790 135 A HN 0.637 nan 8.150 nan 0.000 0.478 136 D N -1.502 118.917 120.400 0.032 0.000 2.340 136 D HA 0.169 4.810 4.640 0.002 0.000 0.217 136 D C 0.253 176.567 176.300 0.024 0.000 1.081 136 D CA 0.018 54.033 54.000 0.025 0.000 0.842 136 D CB -0.067 40.745 40.800 0.021 0.000 0.934 136 D HN 0.317 nan 8.370 nan 0.000 0.511 137 L N 0.540 121.780 121.223 0.028 0.000 2.709 137 L HA 0.367 4.708 4.340 0.002 0.000 0.236 137 L C -1.789 175.099 176.870 0.030 0.000 1.266 137 L CA -1.540 53.316 54.840 0.027 0.000 0.987 137 L CB 1.230 43.305 42.059 0.028 0.000 1.306 137 L HN -0.136 nan 8.230 nan 0.000 0.467 138 P HA -0.100 nan 4.420 nan 0.000 0.217 138 P C 0.807 178.122 177.300 0.026 0.000 1.150 138 P CA 0.959 64.077 63.100 0.030 0.000 0.832 138 P CB 0.411 32.127 31.700 0.026 0.000 0.787 139 D N -0.250 120.163 120.400 0.021 0.000 2.104 139 D HA -0.178 4.463 4.640 0.002 0.000 0.194 139 D C 1.882 178.194 176.300 0.019 0.000 0.994 139 D CA 1.290 55.301 54.000 0.018 0.000 0.830 139 D CB -0.665 40.143 40.800 0.015 0.000 0.959 139 D HN 0.291 nan 8.370 nan 0.000 0.452 140 Q N -0.249 119.564 119.800 0.022 0.000 2.472 140 Q HA 0.035 4.376 4.340 0.002 0.000 0.208 140 Q C 0.580 176.599 176.000 0.031 0.000 0.958 140 Q CA -0.067 55.751 55.803 0.025 0.000 0.932 140 Q CB 0.309 29.062 28.738 0.026 0.000 1.007 140 Q HN 0.120 nan 8.270 nan 0.000 0.508 141 R N 2.178 122.699 120.500 0.035 0.000 2.566 141 R HA -0.122 4.220 4.340 0.002 0.000 0.273 141 R C -0.163 176.155 176.300 0.029 0.000 0.981 141 R CA 1.035 57.160 56.100 0.043 0.000 1.091 141 R CB 0.289 30.616 30.300 0.045 0.000 0.924 141 R HN 0.349 nan 8.270 nan 0.000 0.411 142 E N 1.928 122.146 120.200 0.030 0.000 3.586 142 E HA 0.197 4.548 4.350 0.002 0.000 0.175 142 E C -1.329 175.256 176.600 -0.024 0.000 0.980 142 E CA -0.539 55.864 56.400 0.005 0.000 1.391 142 E CB 0.829 30.536 29.700 0.012 0.000 1.101 142 E HN 0.173 nan 8.360 nan 0.000 0.440 143 V N 1.332 121.226 119.914 -0.033 0.000 2.569 143 V HA 0.267 4.389 4.120 0.002 0.000 0.301 143 V C -0.620 175.387 176.094 -0.145 0.000 1.044 143 V CA -1.009 61.209 62.300 -0.137 0.000 0.874 143 V CB 1.726 33.516 31.823 -0.055 0.000 1.002 143 V HN 0.382 nan 8.190 nan 0.000 0.424 144 N N 2.387 120.942 118.700 -0.242 0.000 2.452 144 N HA 0.078 4.819 4.740 0.002 0.000 0.266 144 N C 1.189 176.589 175.510 -0.182 0.000 1.209 144 N CA -0.008 52.934 53.050 -0.179 0.000 0.929 144 N CB 1.024 39.401 38.487 -0.183 0.000 1.063 144 N HN 0.877 nan 8.380 nan 0.000 0.472 145 E N 2.984 123.151 120.200 -0.054 0.000 2.358 145 E HA -0.104 4.247 4.350 0.002 0.000 0.195 145 E C 1.069 177.659 176.600 -0.016 0.000 1.010 145 E CA 1.148 57.560 56.400 0.020 0.000 0.856 145 E CB 0.178 29.962 29.700 0.140 0.000 0.795 145 E HN 0.526 nan 8.360 nan 0.000 0.504 146 R N 0.219 120.696 120.500 -0.039 0.000 2.161 146 R HA 0.104 4.445 4.340 0.002 0.000 0.213 146 R C 2.240 178.499 176.300 -0.069 0.000 1.055 146 R CA 1.272 57.353 56.100 -0.033 0.000 0.996 146 R CB -0.368 29.921 30.300 -0.020 0.000 0.901 146 R HN 0.320 nan 8.270 nan 0.000 0.456 147 Q N 0.270 119.995 119.800 -0.126 0.000 2.172 147 Q HA -0.028 4.313 4.340 0.002 0.000 0.200 147 Q C 1.802 177.721 176.000 -0.135 0.000 0.964 147 Q CA 1.341 57.056 55.803 -0.147 0.000 0.855 147 Q CB 0.029 28.615 28.738 -0.254 0.000 0.918 147 Q HN 0.385 nan 8.270 nan 0.000 0.444 148 A N 1.348 124.011 122.820 -0.261 0.000 1.841 148 A HA -0.182 4.139 4.320 0.002 0.000 0.214 148 A C 1.993 179.408 177.584 -0.280 0.000 1.195 148 A CA 1.125 52.988 52.037 -0.290 0.000 0.611 148 A CB -0.505 18.090 19.000 -0.675 0.000 0.835 148 A HN 0.269 nan 8.150 nan 0.000 0.443 149 R N 0.372 120.737 120.500 -0.226 0.000 2.165 149 R HA -0.200 4.141 4.340 0.002 0.000 0.254 149 R C 1.837 178.126 176.300 -0.017 0.000 1.153 149 R CA 1.736 57.801 56.100 -0.059 0.000 0.971 149 R CB -0.957 29.350 30.300 0.012 0.000 0.878 149 R HN 0.721 nan 8.270 nan 0.000 0.449 150 E N 0.613 120.806 120.200 -0.013 0.000 2.031 150 E HA -0.184 4.167 4.350 0.002 0.000 0.193 150 E C 2.167 178.799 176.600 0.053 0.000 0.994 150 E CA 0.796 57.207 56.400 0.019 0.000 0.800 150 E CB -0.471 29.242 29.700 0.021 0.000 0.752 150 E HN 0.165 nan 8.360 nan 0.000 0.447 151 L N 1.215 122.483 121.223 0.076 0.000 2.083 151 L HA -0.081 4.260 4.340 0.002 0.000 0.209 151 L C 2.299 179.272 176.870 0.172 0.000 1.083 151 L CA 1.743 56.658 54.840 0.126 0.000 0.752 151 L CB -0.772 41.313 42.059 0.044 0.000 0.899 151 L HN 0.070 nan 8.230 nan 0.000 0.433 152 A N -0.357 122.520 122.820 0.096 0.000 1.849 152 A HA -0.278 4.043 4.320 0.002 0.000 0.217 152 A C 1.994 179.656 177.584 0.130 0.000 1.202 152 A CA 2.132 54.243 52.037 0.124 0.000 0.629 152 A CB -1.113 17.953 19.000 0.110 0.000 0.834 152 A HN 0.515 nan 8.150 nan 0.000 0.447 153 D N -0.492 119.956 120.400 0.080 0.000 2.133 153 D HA -0.207 4.434 4.640 0.002 0.000 0.195 153 D C 1.810 178.131 176.300 0.035 0.000 0.997 153 D CA 1.826 55.858 54.000 0.052 0.000 0.840 153 D CB -0.384 40.433 40.800 0.028 0.000 0.947 153 D HN 0.696 nan 8.370 nan 0.000 0.452 154 K N -0.529 119.887 120.400 0.025 0.000 2.360 154 K HA -0.153 4.168 4.320 0.002 0.000 0.201 154 K C 0.703 177.152 176.600 -0.253 0.000 1.046 154 K CA 1.012 57.236 56.287 -0.105 0.000 0.945 154 K CB -0.015 32.411 32.500 -0.123 0.000 0.750 154 K HN 0.229 nan 8.250 nan 0.000 0.464 155 Y N -0.548 119.762 120.300 0.016 0.000 2.588 155 Y HA 0.276 4.826 4.550 0.001 0.000 0.247 155 Y C 0.575 176.490 175.900 0.025 0.000 1.157 155 Y CA -0.106 58.006 58.100 0.021 0.000 1.215 155 Y CB 1.392 39.870 38.460 0.030 0.000 1.245 155 Y HN 0.160 nan 8.280 nan 0.000 0.534 156 G N 2.052 110.931 108.800 0.131 0.000 2.370 156 G HA2 -0.245 3.716 3.960 0.002 0.000 0.293 156 G HA3 -0.245 3.716 3.960 0.002 0.000 0.293 156 G C -0.593 174.370 174.900 0.106 0.000 0.992 156 G CA 0.143 45.299 45.100 0.093 0.000 1.247 156 G HN 0.158 nan 8.290 nan 0.000 0.505 157 I N 0.849 121.491 120.570 0.121 0.000 2.533 157 I HA 0.375 4.546 4.170 0.002 0.000 0.290 157 I C -2.175 174.002 176.117 0.100 0.000 1.056 157 I CA -3.152 58.220 61.300 0.119 0.000 1.057 157 I CB 1.932 40.020 38.000 0.146 0.000 1.240 157 I HN -0.075 nan 8.210 nan 0.000 0.423 158 P HA 0.192 nan 4.420 nan 0.000 0.271 158 P C -1.280 176.024 177.300 0.007 0.000 1.218 158 P CA 0.124 63.218 63.100 -0.009 0.000 0.780 158 P CB 0.498 32.224 31.700 0.042 0.000 0.901 159 Y N 2.864 122.970 120.300 -0.323 0.000 2.485 159 Y HA 0.703 5.254 4.550 0.002 0.000 0.345 159 Y C -1.630 173.935 175.900 -0.558 0.000 0.998 159 Y CA -1.189 56.782 58.100 -0.214 0.000 1.059 159 Y CB 1.216 39.667 38.460 -0.015 0.000 1.234 159 Y HN 0.234 nan 8.280 nan 0.000 0.461 160 F N 2.659 122.199 119.950 -0.682 0.000 2.591 160 F HA 0.415 4.943 4.527 0.002 0.000 0.309 160 F C -0.737 174.578 175.800 -0.808 0.000 1.098 160 F CA -0.995 56.630 58.000 -0.625 0.000 0.937 160 F CB 2.171 41.037 39.000 -0.223 0.000 1.250 160 F HN 0.397 nan 8.300 nan 0.000 0.447 161 E N 1.842 121.836 120.200 -0.342 0.000 2.109 161 E HA 0.427 4.778 4.350 0.002 0.000 0.278 161 E C -0.701 175.889 176.600 -0.018 0.000 0.954 161 E CA -0.572 55.728 56.400 -0.167 0.000 0.779 161 E CB 1.745 31.413 29.700 -0.054 0.000 1.093 161 E HN 0.635 nan 8.360 nan 0.000 0.401 162 T N -0.547 114.012 114.554 0.009 0.000 2.924 162 T HA 0.477 4.828 4.350 0.002 0.000 0.291 162 T C -0.210 174.537 174.700 0.079 0.000 1.045 162 T CA -0.942 61.208 62.100 0.082 0.000 1.015 162 T CB 1.867 70.876 68.868 0.234 0.000 1.103 162 T HN 0.194 nan 8.240 nan 0.000 0.496 163 S N 0.198 115.940 115.700 0.069 0.000 2.596 163 S HA 0.587 5.058 4.470 0.002 0.000 0.318 163 S C 1.214 175.839 174.600 0.042 0.000 1.097 163 S CA -0.273 57.959 58.200 0.054 0.000 1.080 163 S CB 0.551 63.768 63.200 0.029 0.000 0.991 163 S HN 1.054 nan 8.310 nan 0.000 0.471 164 A N 5.035 127.900 122.820 0.074 0.000 1.969 164 A HA 0.212 4.533 4.320 0.002 0.000 0.218 164 A C 2.216 179.808 177.584 0.015 0.000 1.169 164 A CA 1.712 53.771 52.037 0.036 0.000 0.635 164 A CB -1.103 17.959 19.000 0.103 0.000 0.810 164 A HN 1.131 nan 8.150 nan 0.000 0.445 165 A N -0.463 122.370 122.820 0.021 0.000 1.824 165 A HA -0.091 4.230 4.320 0.002 0.000 0.215 165 A C 2.336 179.921 177.584 0.002 0.000 1.209 165 A CA 2.441 54.484 52.037 0.010 0.000 0.614 165 A CB -1.553 17.453 19.000 0.010 0.000 0.852 165 A HN 0.425 nan 8.150 nan 0.000 0.447 166 T N -1.156 113.399 114.554 0.003 0.000 2.607 166 T HA 0.177 4.528 4.350 0.002 0.000 0.267 166 T C 1.643 176.333 174.700 -0.016 0.000 1.049 166 T CA 2.657 64.755 62.100 -0.003 0.000 1.162 166 T CB -0.655 68.214 68.868 0.002 0.000 0.863 166 T HN 1.714 nan 8.240 nan 0.000 0.424 167 G N 0.190 108.975 108.800 -0.026 0.000 2.211 167 G HA2 -0.198 3.763 3.960 0.002 0.000 0.201 167 G HA3 -0.198 3.763 3.960 0.002 0.000 0.201 167 G C 0.054 174.927 174.900 -0.045 0.000 0.997 167 G CA 0.068 45.138 45.100 -0.051 0.000 0.652 167 G HN 0.634 nan 8.290 nan 0.000 0.500 168 Q N 0.830 120.619 119.800 -0.018 0.000 2.239 168 Q HA 0.185 4.526 4.340 0.002 0.000 0.286 168 Q C 1.146 177.145 176.000 -0.002 0.000 1.102 168 Q CA 1.015 56.816 55.803 -0.004 0.000 0.936 168 Q CB -0.054 28.692 28.738 0.012 0.000 1.127 168 Q HN 0.395 nan 8.270 nan 0.000 0.380 169 N N 1.869 120.557 118.700 -0.021 0.000 2.955 169 N HA -0.242 4.499 4.740 0.002 0.000 0.230 169 N C 0.734 176.184 175.510 -0.100 0.000 0.891 169 N CA 1.112 54.127 53.050 -0.059 0.000 1.002 169 N CB -1.447 37.041 38.487 0.002 0.000 1.063 169 N HN 0.413 nan 8.380 nan 0.000 0.601 170 V N 1.531 121.402 119.914 -0.072 0.000 2.219 170 V HA -0.267 3.854 4.120 0.002 0.000 0.248 170 V C 2.208 178.255 176.094 -0.078 0.000 1.053 170 V CA 2.425 64.634 62.300 -0.153 0.000 1.009 170 V CB -0.334 31.276 31.823 -0.356 0.000 0.636 170 V HN 0.385 nan 8.190 nan 0.000 0.445 171 E N -0.077 120.137 120.200 0.024 0.000 2.070 171 E HA -0.302 4.049 4.350 0.002 0.000 0.197 171 E C 2.283 178.882 176.600 -0.002 0.000 1.004 171 E CA 1.434 57.931 56.400 0.163 0.000 0.805 171 E CB -0.309 29.425 29.700 0.057 0.000 0.744 171 E HN 0.504 nan 8.360 nan 0.000 0.451 172 K N 0.457 120.775 120.400 -0.137 0.000 2.097 172 K HA -0.109 4.212 4.320 0.002 0.000 0.206 172 K C 2.195 178.467 176.600 -0.546 0.000 1.049 172 K CA 0.949 57.068 56.287 -0.280 0.000 0.933 172 K CB -0.085 32.237 32.500 -0.296 0.000 0.717 172 K HN 0.058 nan 8.250 nan 0.000 0.442 173 A N 0.774 123.214 122.820 -0.633 0.000 1.851 173 A HA -0.147 4.174 4.320 0.002 0.000 0.216 173 A C 2.278 179.712 177.584 -0.250 0.000 1.195 173 A CA 1.772 53.444 52.037 -0.607 0.000 0.622 173 A CB -0.811 18.062 19.000 -0.211 0.000 0.831 173 A HN 0.121 nan 8.150 nan 0.000 0.444 174 V N 0.018 119.814 119.914 -0.196 0.000 2.287 174 V HA -0.302 3.819 4.120 0.002 0.000 0.248 174 V C 2.451 178.468 176.094 -0.130 0.000 1.053 174 V CA 2.437 64.599 62.300 -0.231 0.000 1.027 174 V CB -0.928 30.506 31.823 -0.648 0.000 0.646 174 V HN 0.641 nan 8.190 nan 0.000 0.447 175 E N -0.167 119.980 120.200 -0.087 0.000 2.077 175 E HA -0.180 4.171 4.350 0.002 0.000 0.193 175 E C 2.314 178.901 176.600 -0.022 0.000 0.989 175 E CA 1.738 58.123 56.400 -0.026 0.000 0.800 175 E CB -0.250 29.447 29.700 -0.005 0.000 0.746 175 E HN 0.619 nan 8.360 nan 0.000 0.452 176 T N 1.547 116.076 114.554 -0.043 0.000 2.759 176 T HA -0.188 4.163 4.350 0.002 0.000 0.269 176 T C 1.841 176.574 174.700 0.055 0.000 1.042 176 T CA 1.021 63.148 62.100 0.046 0.000 1.140 176 T CB -0.208 68.755 68.868 0.158 0.000 0.864 176 T HN 0.078 nan 8.240 nan 0.000 0.455 177 L N 0.673 121.911 121.223 0.025 0.000 2.093 177 L HA 0.108 4.449 4.340 0.002 0.000 0.208 177 L C 2.121 178.980 176.870 -0.018 0.000 1.085 177 L CA 1.214 56.060 54.840 0.010 0.000 0.755 177 L CB -0.624 41.433 42.059 -0.003 0.000 0.904 177 L HN 0.120 nan 8.230 nan 0.000 0.435 178 L N -0.270 120.940 121.223 -0.022 0.000 2.042 178 L HA -0.241 4.100 4.340 0.002 0.000 0.210 178 L C 2.175 179.034 176.870 -0.018 0.000 1.076 178 L CA 1.886 56.713 54.840 -0.021 0.000 0.749 178 L CB -1.086 40.971 42.059 -0.003 0.000 0.893 178 L HN 0.380 nan 8.230 nan 0.000 0.432 179 D N -0.517 119.883 120.400 -0.001 0.000 2.137 179 D HA -0.250 4.391 4.640 0.002 0.000 0.189 179 D C 2.265 178.557 176.300 -0.013 0.000 0.998 179 D CA 2.110 56.112 54.000 0.004 0.000 0.839 179 D CB -0.205 40.611 40.800 0.026 0.000 0.962 179 D HN 0.360 nan 8.370 nan 0.000 0.446 180 L N 0.704 121.921 121.223 -0.011 0.000 1.997 180 L HA -0.237 4.104 4.340 0.002 0.000 0.216 180 L C 2.763 179.591 176.870 -0.071 0.000 1.074 180 L CA 1.081 55.901 54.840 -0.034 0.000 0.763 180 L CB -0.597 41.444 42.059 -0.032 0.000 0.890 180 L HN 0.081 nan 8.230 nan 0.000 0.434 181 I N -0.904 119.618 120.570 -0.081 0.000 2.194 181 I HA -0.340 3.831 4.170 0.002 0.000 0.246 181 I C 2.697 178.740 176.117 -0.124 0.000 1.093 181 I CA 1.391 62.624 61.300 -0.112 0.000 1.355 181 I CB -0.197 37.737 38.000 -0.111 0.000 1.046 181 I HN 0.316 nan 8.210 nan 0.000 0.413 182 M N -0.316 119.221 119.600 -0.105 0.000 2.193 182 M HA -0.133 4.348 4.480 0.002 0.000 0.265 182 M C 2.314 178.558 176.300 -0.093 0.000 1.071 182 M CA 1.447 56.669 55.300 -0.130 0.000 1.140 182 M CB -0.723 31.826 32.600 -0.086 0.000 1.369 182 M HN 0.040 nan 8.290 nan 0.000 0.423 183 K N 0.339 120.707 120.400 -0.053 0.000 2.032 183 K HA -0.154 4.167 4.320 0.002 0.000 0.209 183 K C 2.126 178.709 176.600 -0.028 0.000 1.048 183 K CA 1.551 57.824 56.287 -0.024 0.000 0.927 183 K CB -0.152 32.344 32.500 -0.007 0.000 0.712 183 K HN 0.105 nan 8.250 nan 0.000 0.441 184 R N -0.194 120.268 120.500 -0.064 0.000 2.081 184 R HA -0.077 4.264 4.340 0.002 0.000 0.235 184 R C 2.317 178.580 176.300 -0.061 0.000 1.131 184 R CA 1.753 57.803 56.100 -0.082 0.000 0.960 184 R CB -0.129 30.073 30.300 -0.165 0.000 0.856 184 R HN 0.246 nan 8.270 nan 0.000 0.436 185 M N 0.059 119.599 119.600 -0.100 0.000 2.149 185 M HA -0.198 4.283 4.480 0.002 0.000 0.261 185 M C 1.896 178.152 176.300 -0.073 0.000 1.064 185 M CA 1.646 56.875 55.300 -0.118 0.000 1.102 185 M CB -0.158 32.302 32.600 -0.233 0.000 1.369 185 M HN 0.225 nan 8.290 nan 0.000 0.408 186 E N -0.128 120.039 120.200 -0.055 0.000 2.110 186 E HA -0.228 4.123 4.350 0.002 0.000 0.193 186 E C 1.737 178.347 176.600 0.017 0.000 0.988 186 E CA 1.081 57.474 56.400 -0.012 0.000 0.804 186 E CB -0.037 29.664 29.700 0.000 0.000 0.745 186 E HN 0.612 nan 8.360 nan 0.000 0.458 187 Q N -1.200 118.622 119.800 0.037 0.000 2.482 187 Q HA -0.010 4.331 4.340 0.002 0.000 0.209 187 Q C 1.016 177.063 176.000 0.079 0.000 0.961 187 Q CA 0.320 56.170 55.803 0.079 0.000 0.945 187 Q CB 0.434 29.274 28.738 0.169 0.000 1.012 187 Q HN 0.260 nan 8.270 nan 0.000 0.515 188 c N -1.173 117.456 118.600 0.048 0.000 3.525 188 c HA 0.294 4.865 4.570 0.002 0.000 0.289 188 c C 0.980 175.084 174.090 0.023 0.000 1.496 188 c CA -0.837 55.518 56.329 0.043 0.000 1.804 188 c CB -0.330 42.205 42.510 0.040 0.000 2.708 188 c HN 0.215 nan 8.230 nan 0.000 0.642 189 V N 0.000 119.925 119.914 0.019 0.000 2.409 189 V HA 0.000 4.121 4.120 0.002 0.000 0.244 189 V CA 0.000 62.313 62.300 0.022 0.000 1.235 189 V CB 0.000 31.840 31.823 0.028 0.000 1.184 189 V HN 0.000 nan 8.190 nan 0.000 0.556