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 2gf0_1_A DATA FIRST_RESID 4 DATA SEQUENCE QSNDYRVVVF GAGGVGKSSL VLRFVKGTFR DTYIPTIEDT YRQVISCDKS DATA SEQUENCE VCTLQITDTT GSHQFPAMQR LSISKGHAFI LVFSVTSKQS LEELGPIYKL DATA SEQUENCE IVQIKGSVED IPVMLVGNKC DETQREVDTR EAQAVAQEWK CAFMETSAKM DATA SEQUENCE NYNVKELFQE LLTLETRRNM SLN 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 4 Q HA 0.000 nan 4.340 nan 0.000 0.214 4 Q C 0.000 176.009 176.000 0.015 0.000 1.003 4 Q CA 0.000 55.810 55.803 0.012 0.000 1.022 4 Q CB 0.000 28.745 28.738 0.012 0.000 1.108 5 S N 2.482 118.192 115.700 0.018 0.000 2.580 5 S HA 0.545 5.016 4.470 0.002 0.000 0.274 5 S C 0.148 174.767 174.600 0.031 0.000 1.329 5 S CA -0.481 57.733 58.200 0.023 0.000 1.036 5 S CB 0.946 64.161 63.200 0.024 0.000 0.919 5 S HN 0.614 nan 8.310 nan 0.000 0.515 6 N N 1.207 119.929 118.700 0.037 0.000 2.757 6 N HA 0.232 4.972 4.740 0.002 0.000 0.296 6 N C -1.624 173.928 175.510 0.071 0.000 1.874 6 N CA -0.470 52.606 53.050 0.045 0.000 0.885 6 N CB 0.075 38.580 38.487 0.029 0.000 1.242 6 N HN 0.529 nan 8.380 nan 0.000 0.488 7 D N 0.639 121.092 120.400 0.089 0.000 2.414 7 D HA -0.028 4.613 4.640 0.002 0.000 0.242 7 D C -0.527 175.890 176.300 0.195 0.000 1.129 7 D CA 0.509 54.582 54.000 0.122 0.000 0.885 7 D CB 0.601 41.458 40.800 0.095 0.000 1.198 7 D HN 0.314 nan 8.370 nan 0.000 0.437 8 Y N 1.829 122.178 120.300 0.081 0.000 2.331 8 Y HA 0.309 4.861 4.550 0.003 0.000 0.338 8 Y C -0.105 175.912 175.900 0.195 0.000 0.976 8 Y CA -0.734 57.441 58.100 0.125 0.000 1.137 8 Y CB 0.767 39.242 38.460 0.026 0.000 1.172 8 Y HN 0.132 nan 8.280 nan 0.000 0.478 9 R N 5.068 125.521 120.500 -0.079 0.000 2.295 9 R HA 0.579 4.920 4.340 0.002 0.000 0.324 9 R C -1.448 174.617 176.300 -0.393 0.000 0.968 9 R CA -0.882 55.084 56.100 -0.223 0.000 0.837 9 R CB 1.544 31.639 30.300 -0.342 0.000 1.133 9 R HN 0.408 nan 8.270 nan 0.000 0.450 10 V N 4.232 124.020 119.914 -0.211 0.000 2.459 10 V HA 0.360 4.481 4.120 0.002 0.000 0.295 10 V C -0.091 175.867 176.094 -0.227 0.000 1.029 10 V CA -0.811 61.356 62.300 -0.221 0.000 0.874 10 V CB 1.963 33.799 31.823 0.021 0.000 0.985 10 V HN 0.435 nan 8.190 nan 0.000 0.438 11 V N 5.260 124.957 119.914 -0.363 0.000 2.459 11 V HA 0.477 4.598 4.120 0.002 0.000 0.295 11 V C -0.218 175.703 176.094 -0.288 0.000 1.029 11 V CA -0.658 61.437 62.300 -0.341 0.000 0.874 11 V CB 1.961 33.544 31.823 -0.399 0.000 0.985 11 V HN 0.600 nan 8.190 nan 0.000 0.438 12 V N 5.546 125.301 119.914 -0.266 0.000 2.328 12 V HA 0.521 4.642 4.120 0.002 0.000 0.278 12 V C -0.569 175.452 176.094 -0.121 0.000 1.021 12 V CA -0.281 61.959 62.300 -0.099 0.000 0.838 12 V CB 0.821 32.658 31.823 0.024 0.000 0.999 12 V HN 0.619 nan 8.190 nan 0.000 0.447 13 F N 2.098 122.141 119.950 0.156 0.000 2.575 13 F HA 0.979 5.505 4.527 -0.002 0.000 0.330 13 F C 0.742 176.626 175.800 0.140 0.000 1.056 13 F CA -0.372 57.713 58.000 0.142 0.000 0.964 13 F CB 2.280 41.363 39.000 0.139 0.000 1.258 13 F HN 0.722 nan 8.300 nan 0.000 0.484 14 G N -0.078 108.939 108.800 0.361 0.000 2.345 14 G HA2 0.529 4.490 3.960 0.002 0.000 0.310 14 G HA3 0.529 4.490 3.960 0.002 0.000 0.310 14 G C -1.719 173.292 174.900 0.184 0.000 1.476 14 G CA -0.503 44.746 45.100 0.249 0.000 0.978 14 G HN 0.855 nan 8.290 nan 0.000 0.656 15 A N -0.353 122.556 122.820 0.148 0.000 2.448 15 A HA 0.683 5.004 4.320 0.002 0.000 0.239 15 A C 1.395 179.033 177.584 0.090 0.000 1.080 15 A CA 0.871 52.967 52.037 0.097 0.000 0.779 15 A CB 0.041 19.092 19.000 0.084 0.000 1.026 15 A HN 2.397 nan 8.150 nan 0.000 0.499 16 G N -0.786 108.044 108.800 0.050 0.000 2.265 16 G HA2 0.497 4.458 3.960 0.002 0.000 0.240 16 G HA3 0.497 4.458 3.960 0.002 0.000 0.240 16 G C 1.207 176.146 174.900 0.065 0.000 1.270 16 G CA 0.511 45.646 45.100 0.058 0.000 0.901 16 G HN 2.351 nan 8.290 nan 0.000 0.507 17 G N 0.073 108.918 108.800 0.076 0.000 2.175 17 G HA2 -0.220 3.741 3.960 0.002 0.000 0.244 17 G HA3 -0.220 3.741 3.960 0.002 0.000 0.244 17 G C 1.251 176.188 174.900 0.061 0.000 0.982 17 G CA 0.787 45.925 45.100 0.063 0.000 0.641 17 G HN 1.963 nan 8.290 nan 0.000 0.527 18 V N -2.172 117.786 119.914 0.073 0.000 2.871 18 V HA 0.527 4.648 4.120 0.002 0.000 0.256 18 V C 1.909 178.031 176.094 0.046 0.000 1.082 18 V CA 1.752 64.091 62.300 0.064 0.000 1.105 18 V CB -0.144 31.735 31.823 0.094 0.000 0.713 18 V HN 2.278 nan 8.190 nan 0.000 0.473 19 G N 0.167 109.002 108.800 0.059 0.000 2.151 19 G HA2 -0.191 3.770 3.960 0.002 0.000 0.156 19 G HA3 -0.191 3.770 3.960 0.002 0.000 0.156 19 G C 0.485 175.425 174.900 0.066 0.000 1.017 19 G CA 0.269 45.402 45.100 0.055 0.000 0.686 19 G HN 0.469 nan 8.290 nan 0.000 0.503 20 K N 0.440 120.889 120.400 0.082 0.000 2.009 20 K HA -0.068 4.253 4.320 0.002 0.000 0.210 20 K C 2.611 179.262 176.600 0.086 0.000 1.049 20 K CA 1.832 58.174 56.287 0.093 0.000 0.929 20 K CB -0.248 32.319 32.500 0.112 0.000 0.714 20 K HN 0.316 nan 8.250 nan 0.000 0.440 21 S N 0.802 116.550 115.700 0.080 0.000 2.383 21 S HA -0.092 4.379 4.470 0.002 0.000 0.227 21 S C 2.125 176.739 174.600 0.024 0.000 1.026 21 S CA 1.278 59.512 58.200 0.056 0.000 0.981 21 S CB -0.128 63.114 63.200 0.070 0.000 0.818 21 S HN 0.209 nan 8.310 nan 0.000 0.472 22 S N 1.787 117.516 115.700 0.049 0.000 2.382 22 S HA 0.047 4.518 4.470 0.002 0.000 0.228 22 S C 1.802 176.436 174.600 0.055 0.000 1.027 22 S CA 0.820 59.051 58.200 0.051 0.000 0.991 22 S CB -0.406 62.835 63.200 0.070 0.000 0.823 22 S HN 0.338 nan 8.310 nan 0.000 0.469 23 L N 0.923 122.192 121.223 0.077 0.000 2.017 23 L HA -0.102 4.239 4.340 0.002 0.000 0.208 23 L C 2.366 179.335 176.870 0.166 0.000 1.073 23 L CA 1.006 55.923 54.840 0.128 0.000 0.745 23 L CB -0.642 41.494 42.059 0.128 0.000 0.894 23 L HN 0.199 nan 8.230 nan 0.000 0.432 24 V N -0.054 119.925 119.914 0.109 0.000 2.295 24 V HA -0.284 3.837 4.120 0.002 0.000 0.246 24 V C 2.342 178.339 176.094 -0.162 0.000 1.049 24 V CA 1.650 63.966 62.300 0.027 0.000 1.024 24 V CB -0.393 31.416 31.823 -0.023 0.000 0.648 24 V HN 0.335 nan 8.190 nan 0.000 0.447 25 L N -0.444 120.650 121.223 -0.215 0.000 2.093 25 L HA -0.158 4.183 4.340 0.002 0.000 0.208 25 L C 2.729 179.508 176.870 -0.151 0.000 1.085 25 L CA 1.394 56.073 54.840 -0.269 0.000 0.755 25 L CB -0.548 41.374 42.059 -0.229 0.000 0.904 25 L HN 0.253 nan 8.230 nan 0.000 0.435 26 R N 0.263 120.737 120.500 -0.042 0.000 2.083 26 R HA -0.229 4.112 4.340 0.002 0.000 0.237 26 R C 2.159 178.461 176.300 0.004 0.000 1.137 26 R CA 1.798 57.903 56.100 0.009 0.000 0.951 26 R CB -0.829 29.516 30.300 0.074 0.000 0.851 26 R HN 0.253 nan 8.270 nan 0.000 0.434 27 F N -0.185 119.687 119.950 -0.131 0.000 2.060 27 F HA -0.103 4.425 4.527 0.001 0.000 0.295 27 F C 1.899 177.543 175.800 -0.259 0.000 1.120 27 F CA 1.716 59.584 58.000 -0.221 0.000 1.205 27 F CB -0.647 38.075 39.000 -0.463 0.000 0.986 27 F HN -0.122 nan 8.300 nan 0.000 0.470 28 V N 0.348 119.956 119.914 -0.510 0.000 2.379 28 V HA -0.200 3.921 4.120 0.002 0.000 0.245 28 V C 1.942 177.810 176.094 -0.376 0.000 1.044 28 V CA 2.205 64.171 62.300 -0.557 0.000 1.036 28 V CB -0.567 31.052 31.823 -0.339 0.000 0.664 28 V HN 0.314 nan 8.190 nan 0.000 0.453 29 K N -0.768 119.464 120.400 -0.280 0.000 2.412 29 K HA 0.337 4.658 4.320 0.002 0.000 0.202 29 K C 1.218 177.727 176.600 -0.153 0.000 1.102 29 K CA 0.627 56.795 56.287 -0.197 0.000 1.027 29 K CB 1.115 33.507 32.500 -0.179 0.000 0.931 29 K HN 0.446 nan 8.250 nan 0.000 0.557 30 G N 2.646 111.362 108.800 -0.141 0.000 2.272 30 G HA2 -0.248 3.713 3.960 0.002 0.000 0.280 30 G HA3 -0.248 3.713 3.960 0.002 0.000 0.280 30 G C -0.035 174.840 174.900 -0.041 0.000 1.067 30 G CA 1.069 46.125 45.100 -0.073 0.000 0.902 30 G HN 0.324 nan 8.290 nan 0.000 0.500 31 T N -1.181 113.330 114.554 -0.071 0.000 2.804 31 T HA 0.771 5.122 4.350 0.002 0.000 0.290 31 T C -0.165 174.500 174.700 -0.058 0.000 1.099 31 T CA -0.224 61.823 62.100 -0.087 0.000 1.011 31 T CB 0.942 69.648 68.868 -0.270 0.000 1.291 31 T HN 1.079 nan 8.240 nan 0.000 0.523 32 F N 0.531 120.478 119.950 -0.004 0.000 2.450 32 F HA 0.884 5.412 4.527 0.002 0.000 0.328 32 F C 0.094 175.900 175.800 0.009 0.000 1.068 32 F CA -1.485 56.519 58.000 0.006 0.000 1.007 32 F CB 0.488 39.498 39.000 0.017 0.000 1.251 32 F HN 0.340 nan 8.300 nan 0.000 0.492 33 R N 2.103 122.702 120.500 0.164 0.000 2.242 33 R HA 0.151 4.492 4.340 0.002 0.000 0.334 33 R C -1.059 175.421 176.300 0.300 0.000 1.071 33 R CA -0.306 55.864 56.100 0.117 0.000 0.922 33 R CB -0.494 29.862 30.300 0.093 0.000 1.023 33 R HN 0.732 nan 8.270 nan 0.000 0.458 34 D N 2.578 123.129 120.400 0.251 0.000 2.371 34 D HA -0.035 4.606 4.640 0.002 0.000 0.256 34 D C 0.558 176.976 176.300 0.197 0.000 1.193 34 D CA 0.425 54.648 54.000 0.372 0.000 0.881 34 D CB 1.496 42.495 40.800 0.331 0.000 1.143 34 D HN 0.623 nan 8.370 nan 0.000 0.473 35 T N 2.978 117.595 114.554 0.106 0.000 2.833 35 T HA -0.198 4.153 4.350 0.002 0.000 0.269 35 T C 1.300 175.904 174.700 -0.161 0.000 1.054 35 T CA 1.348 63.385 62.100 -0.105 0.000 1.135 35 T CB -0.243 68.449 68.868 -0.294 0.000 0.869 35 T HN 0.503 nan 8.240 nan 0.000 0.466 36 Y N 0.388 120.735 120.300 0.079 0.000 2.519 36 Y HA 0.395 4.946 4.550 0.002 0.000 0.287 36 Y C 1.145 177.076 175.900 0.052 0.000 1.128 36 Y CA -0.463 57.673 58.100 0.059 0.000 1.282 36 Y CB -0.110 38.383 38.460 0.056 0.000 1.027 36 Y HN 0.190 nan 8.280 nan 0.000 0.551 37 I N 2.872 123.554 120.570 0.187 0.000 2.752 37 I HA -0.003 4.168 4.170 0.002 0.000 0.287 37 I C -1.934 174.232 176.117 0.082 0.000 1.188 37 I CA -1.815 59.556 61.300 0.119 0.000 1.427 37 I CB 0.434 38.492 38.000 0.096 0.000 1.365 37 I HN -0.070 nan 8.210 nan 0.000 0.585 38 P HA 0.048 nan 4.420 nan 0.000 0.268 38 P C -0.733 176.586 177.300 0.031 0.000 1.204 38 P CA -0.149 62.973 63.100 0.037 0.000 0.768 38 P CB 0.235 31.950 31.700 0.025 0.000 0.842 39 T N 4.534 119.096 114.554 0.012 0.000 2.776 39 T HA 0.464 4.814 4.350 0.002 0.000 0.292 39 T C 0.256 174.957 174.700 0.001 0.000 0.921 39 T CA 0.255 62.364 62.100 0.015 0.000 1.038 39 T CB -0.721 68.145 68.868 -0.002 0.000 0.910 39 T HN 0.334 nan 8.240 nan 0.000 0.536 40 I N 1.615 122.203 120.570 0.030 0.000 2.842 40 I HA 0.323 4.494 4.170 0.002 0.000 0.297 40 I C -0.470 175.672 176.117 0.042 0.000 1.380 40 I CA -0.925 60.389 61.300 0.024 0.000 1.018 40 I CB 2.169 40.172 38.000 0.006 0.000 1.311 40 I HN 0.426 nan 8.210 nan 0.000 0.439 41 E N 5.166 125.391 120.200 0.043 0.000 2.414 41 E HA 0.060 4.411 4.350 0.002 0.000 0.263 41 E C -1.318 175.280 176.600 -0.003 0.000 1.000 41 E CA 0.398 56.823 56.400 0.042 0.000 0.914 41 E CB 0.582 30.309 29.700 0.044 0.000 0.948 41 E HN 0.397 nan 8.360 nan 0.000 0.444 42 D N 2.439 122.830 120.400 -0.015 0.000 2.581 42 D HA 0.317 4.958 4.640 0.002 0.000 0.232 42 D C -1.167 175.006 176.300 -0.211 0.000 1.143 42 D CA -0.469 53.429 54.000 -0.169 0.000 0.881 42 D CB 2.310 42.929 40.800 -0.301 0.000 1.500 42 D HN 0.318 nan 8.370 nan 0.000 0.458 43 T N 1.191 115.533 114.554 -0.353 0.000 2.824 43 T HA 0.470 4.821 4.350 0.002 0.000 0.282 43 T C -0.906 173.531 174.700 -0.438 0.000 0.993 43 T CA -0.462 61.495 62.100 -0.239 0.000 0.967 43 T CB 0.659 69.458 68.868 -0.114 0.000 0.960 43 T HN 0.131 nan 8.240 nan 0.000 0.441 44 Y N 1.251 121.546 120.300 -0.008 0.000 2.446 44 Y HA 0.631 5.182 4.550 0.001 0.000 0.338 44 Y C 0.778 176.671 175.900 -0.012 0.000 1.055 44 Y CA -1.172 56.918 58.100 -0.017 0.000 1.101 44 Y CB 1.509 39.957 38.460 -0.021 0.000 1.221 44 Y HN 0.301 nan 8.280 nan 0.000 0.460 45 R N 1.770 122.337 120.500 0.111 0.000 2.494 45 R HA 0.435 4.776 4.340 0.002 0.000 0.305 45 R C -1.261 175.060 176.300 0.035 0.000 0.959 45 R CA -0.934 55.201 56.100 0.058 0.000 0.864 45 R CB 1.978 32.290 30.300 0.021 0.000 1.159 45 R HN 0.668 nan 8.270 nan 0.000 0.446 46 Q N 2.264 122.084 119.800 0.033 0.000 2.323 46 Q HA 0.323 4.663 4.340 0.002 0.000 0.271 46 Q C -1.226 174.783 176.000 0.014 0.000 1.048 46 Q CA -0.725 55.070 55.803 -0.013 0.000 0.792 46 Q CB 2.105 30.807 28.738 -0.060 0.000 1.280 46 Q HN 0.373 nan 8.270 nan 0.000 0.441 47 V N 5.870 125.779 119.914 -0.007 0.000 2.637 47 V HA 0.285 4.406 4.120 0.002 0.000 0.296 47 V C 0.421 176.522 176.094 0.011 0.000 1.046 47 V CA 0.187 62.490 62.300 0.005 0.000 1.066 47 V CB 0.037 31.856 31.823 -0.006 0.000 0.968 47 V HN 0.757 nan 8.190 nan 0.000 0.483 48 I N 1.003 121.588 120.570 0.025 0.000 3.264 48 I HA 0.703 4.873 4.170 0.002 0.000 0.315 48 I C -0.231 175.893 176.117 0.012 0.000 1.154 48 I CA -0.771 60.546 61.300 0.027 0.000 0.962 48 I CB 2.362 40.392 38.000 0.051 0.000 1.265 48 I HN 0.369 nan 8.210 nan 0.000 0.463 49 S N 1.242 116.945 115.700 0.005 0.000 2.562 49 S HA 0.510 4.981 4.470 0.002 0.000 0.275 49 S C -0.749 173.839 174.600 -0.019 0.000 1.281 49 S CA -0.434 57.762 58.200 -0.006 0.000 1.045 49 S CB 0.939 64.135 63.200 -0.008 0.000 0.962 49 S HN 0.681 nan 8.310 nan 0.000 0.503 50 C N 3.426 122.714 119.300 -0.021 0.000 2.716 50 C HA 0.392 4.853 4.460 0.002 0.000 0.366 50 C C -1.261 173.711 174.990 -0.029 0.000 1.073 50 C CA -0.659 58.337 59.018 -0.036 0.000 1.260 50 C CB -0.362 27.359 27.740 -0.032 0.000 1.755 50 C HN 0.997 nan 8.230 nan 0.000 0.475 51 D N 4.091 124.470 120.400 -0.035 0.000 2.697 51 D HA -0.186 4.455 4.640 0.002 0.000 0.235 51 D C 0.646 176.935 176.300 -0.017 0.000 1.167 51 D CA 1.538 55.522 54.000 -0.027 0.000 0.656 51 D CB -0.656 40.130 40.800 -0.025 0.000 1.025 51 D HN 0.986 nan 8.370 nan 0.000 0.419 52 K N -2.573 117.817 120.400 -0.016 0.000 3.281 52 K HA -0.243 4.078 4.320 0.002 0.000 0.295 52 K C 0.378 176.973 176.600 -0.009 0.000 1.233 52 K CA 1.291 57.571 56.287 -0.011 0.000 0.866 52 K CB -1.328 31.166 32.500 -0.010 0.000 1.265 52 K HN 0.398 nan 8.250 nan 0.000 0.482 53 S N -1.176 114.519 115.700 -0.009 0.000 3.629 53 S HA 0.750 5.221 4.470 0.002 0.000 0.319 53 S C -1.484 173.113 174.600 -0.005 0.000 1.149 53 S CA -0.172 58.024 58.200 -0.006 0.000 1.099 53 S CB 1.683 64.880 63.200 -0.004 0.000 1.433 53 S HN 0.480 nan 8.310 nan 0.000 0.736 54 V N 0.389 120.302 119.914 -0.001 0.000 2.876 54 V HA 0.958 5.079 4.120 0.002 0.000 0.312 54 V C -0.225 175.874 176.094 0.009 0.000 1.085 54 V CA -0.672 61.630 62.300 0.002 0.000 0.945 54 V CB 0.267 32.092 31.823 0.002 0.000 1.017 54 V HN 1.410 nan 8.190 nan 0.000 0.428 55 C N 0.587 119.897 119.300 0.016 0.000 3.285 55 C HA 0.870 5.331 4.460 0.002 0.000 0.320 55 C C -0.003 175.014 174.990 0.044 0.000 1.411 55 C CA -0.167 58.870 59.018 0.031 0.000 1.429 55 C CB 1.253 29.015 27.740 0.038 0.000 1.812 55 C HN 1.047 nan 8.230 nan 0.000 0.454 56 T N 2.553 117.142 114.554 0.058 0.000 2.744 56 T HA 0.487 4.838 4.350 0.002 0.000 0.291 56 T C -0.389 174.374 174.700 0.106 0.000 0.957 56 T CA -0.011 62.127 62.100 0.065 0.000 1.002 56 T CB 0.868 69.766 68.868 0.049 0.000 0.919 56 T HN 0.733 nan 8.240 nan 0.000 0.468 57 L N 4.757 126.052 121.223 0.119 0.000 2.361 57 L HA 0.286 4.627 4.340 0.002 0.000 0.278 57 L C -0.132 176.817 176.870 0.132 0.000 1.113 57 L CA 0.283 55.224 54.840 0.169 0.000 0.849 57 L CB 0.425 42.599 42.059 0.193 0.000 1.155 57 L HN 0.487 nan 8.230 nan 0.000 0.452 58 Q N 6.831 126.702 119.800 0.118 0.000 2.325 58 Q HA 0.476 4.817 4.340 0.002 0.000 0.262 58 Q C -1.051 174.996 176.000 0.080 0.000 0.968 58 Q CA -0.218 55.630 55.803 0.075 0.000 0.877 58 Q CB 2.271 31.025 28.738 0.027 0.000 1.253 58 Q HN 0.640 nan 8.270 nan 0.000 0.448 59 I N 1.818 122.460 120.570 0.120 0.000 2.410 59 I HA 0.243 4.414 4.170 0.002 0.000 0.286 59 I C -0.170 176.036 176.117 0.148 0.000 1.009 59 I CA -0.511 60.879 61.300 0.150 0.000 1.111 59 I CB 1.942 40.071 38.000 0.215 0.000 1.262 59 I HN 0.259 nan 8.210 nan 0.000 0.443 60 T N 3.746 118.330 114.554 0.050 0.000 2.733 60 T HA 0.122 4.473 4.350 0.002 0.000 0.294 60 T C -0.281 174.443 174.700 0.040 0.000 0.956 60 T CA -0.223 61.889 62.100 0.018 0.000 0.987 60 T CB 0.711 69.537 68.868 -0.069 0.000 0.920 60 T HN 0.417 nan 8.240 nan 0.000 0.470 61 D N 3.872 124.349 120.400 0.128 0.000 2.441 61 D HA 0.184 4.825 4.640 0.002 0.000 0.221 61 D C 0.760 177.115 176.300 0.093 0.000 1.156 61 D CA -0.366 53.717 54.000 0.138 0.000 0.896 61 D CB 0.395 41.352 40.800 0.261 0.000 1.028 61 D HN 0.522 nan 8.370 nan 0.000 0.509 62 T N -0.070 114.514 114.554 0.050 0.000 2.766 62 T HA 0.201 4.552 4.350 0.002 0.000 0.295 62 T C 1.249 176.037 174.700 0.147 0.000 1.024 62 T CA -0.336 61.817 62.100 0.089 0.000 1.018 62 T CB 0.992 69.924 68.868 0.105 0.000 1.002 62 T HN 0.316 nan 8.240 nan 0.000 0.532 63 T N -2.100 112.560 114.554 0.177 0.000 3.244 63 T HA 0.513 4.864 4.350 0.002 0.000 0.254 63 T C 1.416 176.261 174.700 0.241 0.000 1.024 63 T CA 0.090 62.319 62.100 0.214 0.000 0.920 63 T CB -1.124 67.871 68.868 0.211 0.000 1.042 63 T HN 1.525 nan 8.240 nan 0.000 0.572 64 G N 2.635 111.569 108.800 0.223 0.000 2.596 64 G HA2 -0.408 3.553 3.960 0.002 0.000 0.304 64 G HA3 -0.408 3.553 3.960 0.002 0.000 0.304 64 G C 1.296 176.268 174.900 0.121 0.000 1.189 64 G CA 1.093 46.304 45.100 0.185 0.000 0.986 64 G HN 1.230 nan 8.290 nan 0.000 0.548 65 S N -0.326 115.381 115.700 0.011 0.000 2.515 65 S HA 0.012 4.483 4.470 0.002 0.000 0.231 65 S C 1.661 176.233 174.600 -0.047 0.000 0.987 65 S CA 1.587 59.758 58.200 -0.048 0.000 0.936 65 S CB -0.298 62.834 63.200 -0.113 0.000 0.766 65 S HN 0.702 nan 8.310 nan 0.000 0.528 66 H N 1.178 120.304 119.070 0.093 0.000 2.524 66 H HA 0.185 4.741 4.556 0.001 0.000 0.282 66 H C 1.045 176.449 175.328 0.127 0.000 1.016 66 H CA 0.606 56.713 56.048 0.099 0.000 1.270 66 H CB -0.198 29.617 29.762 0.089 0.000 1.394 66 H HN 0.584 nan 8.280 nan 0.000 0.568 67 Q N 0.696 120.641 119.800 0.242 0.000 2.297 67 Q HA 0.024 4.365 4.340 0.002 0.000 0.267 67 Q C -0.659 175.475 176.000 0.224 0.000 1.006 67 Q CA -0.433 55.508 55.803 0.230 0.000 0.896 67 Q CB 0.243 29.118 28.738 0.228 0.000 1.186 67 Q HN 0.073 nan 8.270 nan 0.000 0.392 68 F N 7.280 127.280 119.950 0.083 0.000 2.578 68 F HA 0.132 4.659 4.527 -0.000 0.000 0.376 68 F C -1.871 173.956 175.800 0.045 0.000 1.085 68 F CA -1.792 56.242 58.000 0.056 0.000 1.260 68 F CB 0.850 39.878 39.000 0.047 0.000 1.095 68 F HN 0.624 nan 8.300 nan 0.000 0.573 69 P HA -0.229 nan 4.420 nan 0.000 0.216 69 P C 1.205 178.339 177.300 -0.278 0.000 1.150 69 P CA 2.622 65.500 63.100 -0.371 0.000 0.843 69 P CB -0.028 31.406 31.700 -0.443 0.000 0.787 70 A N -1.116 121.481 122.820 -0.372 0.000 1.933 70 A HA -0.194 4.127 4.320 0.002 0.000 0.218 70 A C 2.050 179.681 177.584 0.079 0.000 1.175 70 A CA 1.742 53.750 52.037 -0.048 0.000 0.628 70 A CB -1.270 17.810 19.000 0.133 0.000 0.814 70 A HN 0.053 nan 8.150 nan 0.000 0.444 71 M N -0.440 119.262 119.600 0.170 0.000 2.175 71 M HA -0.136 4.345 4.480 0.002 0.000 0.264 71 M C 2.167 178.557 176.300 0.150 0.000 1.063 71 M CA 1.268 56.671 55.300 0.172 0.000 1.119 71 M CB -1.535 31.199 32.600 0.222 0.000 1.377 71 M HN 0.543 nan 8.290 nan 0.000 0.415 72 Q N -0.280 119.594 119.800 0.122 0.000 2.061 72 Q HA -0.197 4.144 4.340 0.002 0.000 0.204 72 Q C 2.233 178.295 176.000 0.104 0.000 0.984 72 Q CA 1.629 57.519 55.803 0.145 0.000 0.846 72 Q CB -0.349 28.378 28.738 -0.019 0.000 0.902 72 Q HN 0.468 nan 8.270 nan 0.000 0.421 73 R N 0.865 121.374 120.500 0.015 0.000 2.094 73 R HA -0.175 4.166 4.340 0.002 0.000 0.239 73 R C 2.214 178.541 176.300 0.044 0.000 1.137 73 R CA 1.360 57.458 56.100 -0.004 0.000 0.943 73 R CB -0.303 29.978 30.300 -0.030 0.000 0.850 73 R HN 0.242 nan 8.270 nan 0.000 0.433 74 L N 0.164 121.424 121.223 0.063 0.000 2.083 74 L HA -0.168 4.173 4.340 0.002 0.000 0.209 74 L C 2.524 179.444 176.870 0.083 0.000 1.083 74 L CA 1.353 56.231 54.840 0.063 0.000 0.752 74 L CB -0.293 41.804 42.059 0.064 0.000 0.899 74 L HN 0.266 nan 8.230 nan 0.000 0.433 75 S N -0.024 115.757 115.700 0.135 0.000 2.368 75 S HA -0.108 4.363 4.470 0.002 0.000 0.224 75 S C 1.918 176.662 174.600 0.240 0.000 1.029 75 S CA 1.159 59.457 58.200 0.163 0.000 0.988 75 S CB -0.176 63.165 63.200 0.235 0.000 0.838 75 S HN 0.282 nan 8.310 nan 0.000 0.462 76 I N 0.848 121.594 120.570 0.294 0.000 2.252 76 I HA -0.136 4.035 4.170 0.002 0.000 0.245 76 I C 2.637 178.886 176.117 0.220 0.000 1.102 76 I CA 1.022 62.513 61.300 0.318 0.000 1.385 76 I CB -0.360 37.650 38.000 0.016 0.000 1.064 76 I HN 0.278 nan 8.210 nan 0.000 0.414 77 S N 0.862 116.621 115.700 0.099 0.000 2.368 77 S HA -0.202 4.268 4.470 0.002 0.000 0.225 77 S C 2.025 176.635 174.600 0.016 0.000 1.030 77 S CA 1.517 59.747 58.200 0.050 0.000 0.999 77 S CB -0.113 63.102 63.200 0.025 0.000 0.844 77 S HN 0.339 nan 8.310 nan 0.000 0.459 78 K N 0.462 120.857 120.400 -0.007 0.000 2.228 78 K HA 0.113 4.434 4.320 0.002 0.000 0.202 78 K C 1.162 177.597 176.600 -0.276 0.000 1.051 78 K CA 0.544 56.769 56.287 -0.104 0.000 0.960 78 K CB -0.327 32.128 32.500 -0.074 0.000 0.743 78 K HN 0.422 nan 8.250 nan 0.000 0.458 79 G N -0.446 108.244 108.800 -0.184 0.000 2.503 79 G HA2 0.033 3.994 3.960 0.002 0.000 0.257 79 G HA3 0.033 3.994 3.960 0.002 0.000 0.257 79 G C -0.371 174.204 174.900 -0.541 0.000 1.214 79 G CA -0.328 44.517 45.100 -0.426 0.000 0.839 79 G HN 0.289 nan 8.290 nan 0.000 0.559 80 H N 0.578 119.333 119.070 -0.524 0.000 2.557 80 H HA 0.482 5.038 4.556 -0.001 0.000 0.281 80 H C 1.158 176.200 175.328 -0.477 0.000 0.990 80 H CA 0.691 56.447 56.048 -0.485 0.000 1.278 80 H CB 0.813 30.056 29.762 -0.865 0.000 1.451 80 H HN 0.659 nan 8.280 nan 0.000 0.516 81 A N 0.377 122.765 122.820 -0.720 0.000 2.572 81 A HA 0.592 4.913 4.320 0.002 0.000 0.295 81 A C -1.861 175.159 177.584 -0.941 0.000 1.072 81 A CA -0.565 51.173 52.037 -0.497 0.000 0.691 81 A CB 1.224 20.207 19.000 -0.028 0.000 1.291 81 A HN 0.105 nan 8.150 nan 0.000 0.404 82 F N 0.288 120.272 119.950 0.056 0.000 2.556 82 F HA 0.641 5.167 4.527 -0.003 0.000 0.314 82 F C -0.185 175.658 175.800 0.072 0.000 1.106 82 F CA -0.436 57.606 58.000 0.070 0.000 0.911 82 F CB 2.129 41.218 39.000 0.148 0.000 1.190 82 F HN 0.356 nan 8.300 nan 0.000 0.448 83 I N 4.571 125.253 120.570 0.186 0.000 2.382 83 I HA 0.361 4.532 4.170 0.002 0.000 0.286 83 I C -1.049 175.209 176.117 0.235 0.000 1.002 83 I CA -0.530 60.843 61.300 0.120 0.000 1.135 83 I CB 1.468 39.435 38.000 -0.056 0.000 1.288 83 I HN 0.387 nan 8.210 nan 0.000 0.448 84 L N 7.454 128.848 121.223 0.285 0.000 2.301 84 L HA 0.492 4.833 4.340 0.002 0.000 0.278 84 L C -0.538 176.533 176.870 0.336 0.000 1.022 84 L CA -0.769 54.284 54.840 0.354 0.000 0.854 84 L CB 1.248 43.546 42.059 0.398 0.000 1.226 84 L HN 0.275 nan 8.230 nan 0.000 0.429 85 V N 3.911 123.996 119.914 0.285 0.000 2.439 85 V HA 0.470 4.591 4.120 0.002 0.000 0.282 85 V C -0.108 176.168 176.094 0.303 0.000 1.039 85 V CA -0.475 61.956 62.300 0.219 0.000 0.913 85 V CB 1.177 33.075 31.823 0.125 0.000 0.983 85 V HN 0.540 nan 8.190 nan 0.000 0.460 86 F N 1.914 121.939 119.950 0.125 0.000 2.611 86 F HA 0.834 5.362 4.527 0.001 0.000 0.324 86 F C -0.077 175.775 175.800 0.087 0.000 1.061 86 F CA -1.007 57.053 58.000 0.100 0.000 0.954 86 F CB 1.935 40.986 39.000 0.086 0.000 1.301 86 F HN 0.352 nan 8.300 nan 0.000 0.482 87 S N 1.026 116.754 115.700 0.047 0.000 2.480 87 S HA 0.362 4.833 4.470 0.002 0.000 0.286 87 S C 0.883 175.495 174.600 0.020 0.000 1.180 87 S CA -0.294 57.872 58.200 -0.056 0.000 1.075 87 S CB 1.257 64.480 63.200 0.039 0.000 0.996 87 S HN 1.217 nan 8.310 nan 0.000 0.487 88 V N 3.142 123.000 119.914 -0.094 0.000 3.026 88 V HA -0.016 4.105 4.120 0.002 0.000 0.265 88 V C 1.821 177.974 176.094 0.098 0.000 1.121 88 V CA 1.983 64.322 62.300 0.066 0.000 1.142 88 V CB -1.842 29.991 31.823 0.017 0.000 0.730 88 V HN 0.981 nan 8.190 nan 0.000 0.503 89 T N -2.957 111.636 114.554 0.064 0.000 3.129 89 T HA 0.194 4.545 4.350 0.002 0.000 0.251 89 T C 0.850 175.592 174.700 0.070 0.000 1.117 89 T CA 0.682 62.815 62.100 0.056 0.000 1.034 89 T CB -0.083 68.805 68.868 0.034 0.000 0.968 89 T HN 0.616 nan 8.240 nan 0.000 0.526 90 S N 0.434 116.201 115.700 0.110 0.000 2.721 90 S HA 0.373 4.844 4.470 0.002 0.000 0.264 90 S C 0.657 175.329 174.600 0.120 0.000 1.161 90 S CA -0.889 57.371 58.200 0.101 0.000 1.113 90 S CB 1.325 64.582 63.200 0.094 0.000 1.079 90 S HN 0.368 nan 8.310 nan 0.000 0.479 91 K N 3.161 123.598 120.400 0.062 0.000 2.097 91 K HA -0.144 4.177 4.320 0.002 0.000 0.206 91 K C 1.897 178.493 176.600 -0.008 0.000 1.049 91 K CA 1.575 57.868 56.287 0.009 0.000 0.933 91 K CB -0.150 32.339 32.500 -0.018 0.000 0.717 91 K HN 0.775 nan 8.250 nan 0.000 0.442 92 Q N 0.573 120.382 119.800 0.014 0.000 2.152 92 Q HA -0.192 4.149 4.340 0.002 0.000 0.206 92 Q C 1.890 177.908 176.000 0.031 0.000 0.985 92 Q CA 2.249 58.059 55.803 0.012 0.000 0.863 92 Q CB -0.136 28.613 28.738 0.018 0.000 0.904 92 Q HN 0.474 nan 8.270 nan 0.000 0.422 93 S N 0.009 115.754 115.700 0.075 0.000 2.402 93 S HA -0.159 4.312 4.470 0.002 0.000 0.229 93 S C 1.861 176.532 174.600 0.118 0.000 1.021 93 S CA 1.023 59.296 58.200 0.123 0.000 0.974 93 S CB -0.393 62.918 63.200 0.185 0.000 0.800 93 S HN 0.442 nan 8.310 nan 0.000 0.484 94 L N 1.974 123.204 121.223 0.012 0.000 2.044 94 L HA 0.112 4.453 4.340 0.002 0.000 0.205 94 L C 2.369 179.154 176.870 -0.141 0.000 1.075 94 L CA 1.854 56.542 54.840 -0.253 0.000 0.747 94 L CB -1.078 40.603 42.059 -0.630 0.000 0.903 94 L HN 0.304 nan 8.230 nan 0.000 0.435 95 E N -0.410 119.732 120.200 -0.098 0.000 2.118 95 E HA -0.259 4.092 4.350 0.002 0.000 0.195 95 E C 1.965 178.573 176.600 0.014 0.000 0.992 95 E CA 1.439 57.810 56.400 -0.048 0.000 0.804 95 E CB -0.128 29.547 29.700 -0.042 0.000 0.741 95 E HN 0.610 nan 8.360 nan 0.000 0.458 96 E N 0.254 120.470 120.200 0.028 0.000 2.409 96 E HA -0.114 4.237 4.350 0.002 0.000 0.198 96 E C 1.756 178.396 176.600 0.066 0.000 1.024 96 E CA 0.270 56.695 56.400 0.041 0.000 0.861 96 E CB 0.072 29.799 29.700 0.044 0.000 0.788 96 E HN 0.304 nan 8.360 nan 0.000 0.521 97 L N -0.333 120.962 121.223 0.119 0.000 2.395 97 L HA -0.002 4.339 4.340 0.002 0.000 0.218 97 L C 2.369 179.350 176.870 0.186 0.000 1.130 97 L CA 0.371 55.320 54.840 0.181 0.000 0.826 97 L CB -0.413 41.839 42.059 0.321 0.000 0.941 97 L HN 0.191 nan 8.230 nan 0.000 0.451 98 G N 1.605 110.523 108.800 0.196 0.000 2.553 98 G HA2 -0.237 3.724 3.960 0.002 0.000 0.218 98 G HA3 -0.237 3.724 3.960 0.002 0.000 0.218 98 G C -0.626 174.298 174.900 0.041 0.000 1.195 98 G CA 0.874 46.087 45.100 0.188 0.000 0.779 98 G HN 0.319 nan 8.290 nan 0.000 0.577 99 P HA -0.041 nan 4.420 nan 0.000 0.215 99 P C 1.891 179.086 177.300 -0.174 0.000 1.153 99 P CA 0.498 63.546 63.100 -0.088 0.000 0.853 99 P CB -0.029 31.619 31.700 -0.086 0.000 0.788 100 I N -2.033 118.409 120.570 -0.214 0.000 2.315 100 I HA -0.215 3.956 4.170 0.002 0.000 0.248 100 I C 2.251 178.145 176.117 -0.372 0.000 1.117 100 I CA 1.166 62.236 61.300 -0.383 0.000 1.404 100 I CB -0.770 36.883 38.000 -0.578 0.000 1.071 100 I HN -0.130 nan 8.210 nan 0.000 0.419 101 Y N 1.508 121.555 120.300 -0.422 0.000 2.145 101 Y HA -0.308 4.246 4.550 0.007 0.000 0.286 101 Y C 2.590 178.192 175.900 -0.496 0.000 1.145 101 Y CA 2.430 60.181 58.100 -0.581 0.000 1.148 101 Y CB -0.441 37.354 38.460 -1.108 0.000 0.981 101 Y HN 0.126 nan 8.280 nan 0.000 0.507 102 K N -0.164 120.011 120.400 -0.375 0.000 2.032 102 K HA -0.238 4.083 4.320 0.002 0.000 0.209 102 K C 2.094 178.471 176.600 -0.372 0.000 1.048 102 K CA 1.866 57.945 56.287 -0.347 0.000 0.927 102 K CB -0.538 31.864 32.500 -0.164 0.000 0.712 102 K HN 0.412 nan 8.250 nan 0.000 0.441 103 L N 1.461 122.482 121.223 -0.336 0.000 2.093 103 L HA -0.084 4.256 4.340 0.002 0.000 0.208 103 L C 1.984 178.634 176.870 -0.367 0.000 1.085 103 L CA 1.324 55.980 54.840 -0.307 0.000 0.755 103 L CB -0.201 41.689 42.059 -0.282 0.000 0.904 103 L HN 0.242 nan 8.230 nan 0.000 0.435 104 I N -1.837 118.435 120.570 -0.497 0.000 2.179 104 I HA -0.296 3.875 4.170 0.002 0.000 0.242 104 I C 2.270 178.105 176.117 -0.471 0.000 1.088 104 I CA 1.258 62.210 61.300 -0.579 0.000 1.357 104 I CB -0.377 37.167 38.000 -0.760 0.000 1.051 104 I HN 0.019 nan 8.210 nan 0.000 0.409 105 V N 0.179 119.757 119.914 -0.560 0.000 2.515 105 V HA -0.266 3.855 4.120 0.002 0.000 0.250 105 V C 2.360 178.284 176.094 -0.285 0.000 1.058 105 V CA 1.680 63.707 62.300 -0.455 0.000 1.064 105 V CB -0.667 30.778 31.823 -0.630 0.000 0.675 105 V HN 0.472 nan 8.190 nan 0.000 0.461 106 Q N -0.517 119.121 119.800 -0.270 0.000 2.083 106 Q HA -0.087 4.254 4.340 0.002 0.000 0.198 106 Q C 2.286 178.199 176.000 -0.145 0.000 0.969 106 Q CA 1.586 57.281 55.803 -0.181 0.000 0.838 106 Q CB -0.133 28.506 28.738 -0.165 0.000 0.900 106 Q HN 0.564 nan 8.270 nan 0.000 0.436 107 I N 0.616 121.089 120.570 -0.162 0.000 2.286 107 I HA -0.212 3.959 4.170 0.002 0.000 0.245 107 I C 1.736 177.806 176.117 -0.078 0.000 1.104 107 I CA 0.881 62.115 61.300 -0.110 0.000 1.397 107 I CB -0.037 37.896 38.000 -0.112 0.000 1.072 107 I HN 0.016 nan 8.210 nan 0.000 0.417 108 K N 0.665 121.008 120.400 -0.095 0.000 2.444 108 K HA 0.183 4.504 4.320 0.002 0.000 0.193 108 K C 1.408 177.983 176.600 -0.041 0.000 1.024 108 K CA 0.843 57.106 56.287 -0.039 0.000 1.077 108 K CB 0.297 32.791 32.500 -0.010 0.000 0.833 108 K HN 0.473 nan 8.250 nan 0.000 0.517 109 G N 0.889 109.646 108.800 -0.071 0.000 2.454 109 G HA2 -0.264 3.697 3.960 0.002 0.000 0.225 109 G HA3 -0.264 3.697 3.960 0.002 0.000 0.225 109 G C 0.215 175.075 174.900 -0.066 0.000 1.138 109 G CA 0.463 45.529 45.100 -0.057 0.000 0.667 109 G HN 0.441 nan 8.290 nan 0.000 0.512 110 S N -1.922 113.740 115.700 -0.063 0.000 2.542 110 S HA 0.512 4.983 4.470 0.002 0.000 0.276 110 S C 0.694 175.261 174.600 -0.054 0.000 1.148 110 S CA 0.756 58.921 58.200 -0.058 0.000 0.886 110 S CB 1.527 64.716 63.200 -0.018 0.000 1.109 110 S HN 1.501 nan 8.310 nan 0.000 0.458 111 V N 3.856 123.729 119.914 -0.068 0.000 2.568 111 V HA -0.070 4.051 4.120 0.002 0.000 0.253 111 V C 1.841 177.966 176.094 0.052 0.000 1.072 111 V CA 2.559 64.849 62.300 -0.017 0.000 1.084 111 V CB -0.533 31.317 31.823 0.044 0.000 0.676 111 V HN 0.922 nan 8.190 nan 0.000 0.469 112 E N -0.789 119.439 120.200 0.046 0.000 2.482 112 E HA -0.111 4.239 4.350 0.002 0.000 0.196 112 E C 1.090 177.725 176.600 0.057 0.000 1.047 112 E CA 0.798 57.233 56.400 0.057 0.000 0.869 112 E CB 0.021 29.750 29.700 0.047 0.000 0.836 112 E HN 0.627 nan 8.360 nan 0.000 0.520 113 D N 0.303 120.735 120.400 0.053 0.000 2.369 113 D HA 0.061 4.702 4.640 0.002 0.000 0.211 113 D C 0.527 176.883 176.300 0.093 0.000 1.077 113 D CA 0.278 54.315 54.000 0.061 0.000 0.842 113 D CB 0.664 41.491 40.800 0.045 0.000 0.947 113 D HN 0.168 nan 8.370 nan 0.000 0.509 114 I N -2.440 118.200 120.570 0.117 0.000 2.913 114 I HA 0.500 4.671 4.170 0.002 0.000 0.302 114 I C -3.221 173.006 176.117 0.182 0.000 1.246 114 I CA -2.721 58.681 61.300 0.170 0.000 1.010 114 I CB 1.595 39.738 38.000 0.239 0.000 1.259 114 I HN -0.400 nan 8.210 nan 0.000 0.434 115 P HA 0.406 nan 4.420 nan 0.000 0.276 115 P C -0.833 176.599 177.300 0.221 0.000 1.243 115 P CA -0.094 63.110 63.100 0.173 0.000 0.768 115 P CB 0.966 32.759 31.700 0.155 0.000 0.856 116 V N 4.653 124.695 119.914 0.214 0.000 2.525 116 V HA 0.503 4.624 4.120 0.002 0.000 0.299 116 V C -0.364 175.864 176.094 0.224 0.000 1.034 116 V CA -0.456 62.002 62.300 0.264 0.000 0.863 116 V CB 1.785 33.775 31.823 0.279 0.000 0.999 116 V HN 0.476 nan 8.190 nan 0.000 0.423 117 M N 5.901 125.624 119.600 0.204 0.000 2.190 117 M HA 0.639 5.120 4.480 0.002 0.000 0.312 117 M C -1.389 175.053 176.300 0.235 0.000 0.990 117 M CA -0.636 54.763 55.300 0.164 0.000 0.927 117 M CB 1.484 34.104 32.600 0.034 0.000 1.571 117 M HN 0.602 nan 8.290 nan 0.000 0.427 118 L N 6.442 127.859 121.223 0.324 0.000 2.331 118 L HA 0.680 5.021 4.340 0.002 0.000 0.278 118 L C -1.393 175.717 176.870 0.399 0.000 1.106 118 L CA 0.028 55.132 54.840 0.440 0.000 0.824 118 L CB 0.978 43.340 42.059 0.506 0.000 1.142 118 L HN 0.593 nan 8.230 nan 0.000 0.443 119 V N 4.857 124.965 119.914 0.323 0.000 2.443 119 V HA 0.511 4.632 4.120 0.002 0.000 0.293 119 V C 0.529 176.559 176.094 -0.107 0.000 1.021 119 V CA -0.486 61.848 62.300 0.057 0.000 0.848 119 V CB 1.429 33.227 31.823 -0.042 0.000 0.998 119 V HN 0.898 nan 8.190 nan 0.000 0.424 120 G N 3.172 111.834 108.800 -0.231 0.000 2.546 120 G HA2 0.300 4.261 3.960 0.002 0.000 0.320 120 G HA3 0.300 4.261 3.960 0.002 0.000 0.320 120 G C -0.184 174.481 174.900 -0.392 0.000 0.984 120 G CA -0.232 44.431 45.100 -0.727 0.000 1.183 120 G HN 0.621 nan 8.290 nan 0.000 0.443 121 N N 1.263 119.739 118.700 -0.373 0.000 2.434 121 N HA 0.273 5.014 4.740 0.002 0.000 0.266 121 N C 0.695 176.129 175.510 -0.126 0.000 1.223 121 N CA -0.407 52.543 53.050 -0.167 0.000 0.972 121 N CB 0.441 38.870 38.487 -0.097 0.000 1.207 121 N HN 0.478 nan 8.380 nan 0.000 0.525 122 K N -0.260 120.109 120.400 -0.052 0.000 3.251 122 K HA -0.167 4.153 4.320 0.002 0.000 0.282 122 K C 0.575 177.155 176.600 -0.034 0.000 1.201 122 K CA 0.757 57.027 56.287 -0.029 0.000 0.827 122 K CB -2.574 29.912 32.500 -0.024 0.000 1.286 122 K HN 0.702 nan 8.250 nan 0.000 0.503 123 C N -0.704 118.576 119.300 -0.033 0.000 2.539 123 C HA 0.009 4.470 4.460 0.002 0.000 0.271 123 C C 1.911 176.853 174.990 -0.080 0.000 1.412 123 C CA 0.437 59.428 59.018 -0.044 0.000 1.729 123 C CB -0.616 27.109 27.740 -0.025 0.000 1.739 123 C HN 0.556 nan 8.230 nan 0.000 0.570 124 D N 0.300 120.660 120.400 -0.066 0.000 2.312 124 D HA -0.083 4.558 4.640 0.002 0.000 0.211 124 D C 0.284 176.557 176.300 -0.045 0.000 0.964 124 D CA 0.668 54.627 54.000 -0.069 0.000 0.877 124 D CB -0.294 40.479 40.800 -0.044 0.000 0.924 124 D HN 0.569 nan 8.370 nan 0.000 0.515 125 E N 0.817 120.998 120.200 -0.031 0.000 2.331 125 E HA 0.096 4.447 4.350 0.002 0.000 0.272 125 E C 1.048 177.638 176.600 -0.017 0.000 1.036 125 E CA 0.115 56.504 56.400 -0.019 0.000 0.864 125 E CB 1.707 31.401 29.700 -0.009 0.000 1.035 125 E HN 0.250 nan 8.360 nan 0.000 0.408 126 T N -1.122 113.424 114.554 -0.013 0.000 3.037 126 T HA 0.004 4.355 4.350 0.002 0.000 0.252 126 T C 0.689 175.388 174.700 -0.003 0.000 1.073 126 T CA -0.082 62.012 62.100 -0.011 0.000 1.091 126 T CB 0.365 69.225 68.868 -0.013 0.000 0.935 126 T HN 0.102 nan 8.240 nan 0.000 0.488 127 Q N 2.418 122.219 119.800 0.001 0.000 2.681 127 Q HA 0.374 4.715 4.340 0.002 0.000 0.222 127 Q C -0.419 175.589 176.000 0.013 0.000 1.258 127 Q CA 0.139 55.946 55.803 0.006 0.000 1.014 127 Q CB 0.477 29.218 28.738 0.006 0.000 1.384 127 Q HN 0.563 nan 8.270 nan 0.000 0.570 128 R N 0.441 120.951 120.500 0.017 0.000 2.457 128 R HA 0.263 4.604 4.340 0.002 0.000 0.284 128 R C 0.766 177.085 176.300 0.033 0.000 1.024 128 R CA -0.353 55.766 56.100 0.031 0.000 1.025 128 R CB 1.233 31.554 30.300 0.036 0.000 1.063 128 R HN 0.405 nan 8.270 nan 0.000 0.493 129 E N 0.482 120.711 120.200 0.048 0.000 2.431 129 E HA 0.069 4.420 4.350 0.002 0.000 0.200 129 E C -0.354 176.270 176.600 0.040 0.000 0.995 129 E CA 0.312 56.735 56.400 0.038 0.000 0.915 129 E CB 0.985 30.709 29.700 0.041 0.000 0.930 129 E HN 0.188 nan 8.360 nan 0.000 0.496 130 V N 2.798 122.761 119.914 0.081 0.000 2.407 130 V HA 0.164 4.285 4.120 0.002 0.000 0.291 130 V C -0.459 175.685 176.094 0.084 0.000 1.018 130 V CA -0.989 61.358 62.300 0.079 0.000 0.842 130 V CB 1.684 33.616 31.823 0.182 0.000 0.996 130 V HN 0.001 nan 8.190 nan 0.000 0.426 131 D N 2.635 123.052 120.400 0.029 0.000 2.362 131 D HA 0.169 4.810 4.640 0.002 0.000 0.242 131 D C 1.348 177.671 176.300 0.039 0.000 1.132 131 D CA -0.034 53.983 54.000 0.029 0.000 0.907 131 D CB 1.612 42.411 40.800 -0.002 0.000 1.195 131 D HN 0.518 nan 8.370 nan 0.000 0.429 132 T N 1.373 115.970 114.554 0.073 0.000 2.720 132 T HA -0.185 4.166 4.350 0.002 0.000 0.268 132 T C 1.841 176.539 174.700 -0.002 0.000 1.037 132 T CA 1.176 63.345 62.100 0.116 0.000 1.144 132 T CB 0.015 68.979 68.868 0.160 0.000 0.864 132 T HN 0.337 nan 8.240 nan 0.000 0.444 133 R N 0.803 121.293 120.500 -0.017 0.000 2.096 133 R HA -0.074 4.267 4.340 0.002 0.000 0.235 133 R C 2.550 178.770 176.300 -0.133 0.000 1.127 133 R CA 1.316 57.380 56.100 -0.061 0.000 0.968 133 R CB -0.203 30.075 30.300 -0.037 0.000 0.861 133 R HN 0.582 nan 8.270 nan 0.000 0.440 134 E N 0.435 120.555 120.200 -0.134 0.000 2.077 134 E HA -0.167 4.184 4.350 0.002 0.000 0.193 134 E C 2.064 178.478 176.600 -0.310 0.000 0.989 134 E CA 1.175 57.463 56.400 -0.188 0.000 0.800 134 E CB -0.104 29.507 29.700 -0.148 0.000 0.746 134 E HN 0.348 nan 8.360 nan 0.000 0.452 135 A N 1.239 123.840 122.820 -0.364 0.000 1.933 135 A HA -0.247 4.074 4.320 0.002 0.000 0.218 135 A C 2.055 179.105 177.584 -0.891 0.000 1.175 135 A CA 1.352 53.005 52.037 -0.639 0.000 0.628 135 A CB -0.434 18.205 19.000 -0.601 0.000 0.814 135 A HN 0.169 nan 8.150 nan 0.000 0.444 136 Q N -0.661 118.696 119.800 -0.739 0.000 2.096 136 Q HA -0.150 4.191 4.340 0.002 0.000 0.204 136 Q C 2.395 178.222 176.000 -0.288 0.000 0.982 136 Q CA 1.532 57.070 55.803 -0.442 0.000 0.850 136 Q CB -0.386 28.253 28.738 -0.164 0.000 0.901 136 Q HN 0.704 nan 8.270 nan 0.000 0.422 137 A N 0.058 122.713 122.820 -0.276 0.000 1.930 137 A HA -0.124 4.197 4.320 0.002 0.000 0.217 137 A C 2.297 179.699 177.584 -0.303 0.000 1.175 137 A CA 1.171 53.072 52.037 -0.228 0.000 0.627 137 A CB -0.594 18.288 19.000 -0.197 0.000 0.815 137 A HN 0.214 nan 8.150 nan 0.000 0.443 138 V N -0.040 119.610 119.914 -0.441 0.000 2.287 138 V HA -0.284 3.837 4.120 0.002 0.000 0.248 138 V C 3.069 178.822 176.094 -0.569 0.000 1.053 138 V CA 2.088 63.994 62.300 -0.657 0.000 1.027 138 V CB -1.282 30.031 31.823 -0.851 0.000 0.646 138 V HN 0.613 nan 8.190 nan 0.000 0.447 139 A N -0.999 121.609 122.820 -0.353 0.000 1.902 139 A HA -0.304 4.017 4.320 0.002 0.000 0.217 139 A C 2.263 179.847 177.584 -0.001 0.000 1.181 139 A CA 2.097 54.086 52.037 -0.079 0.000 0.623 139 A CB -0.589 18.426 19.000 0.024 0.000 0.818 139 A HN 0.603 nan 8.150 nan 0.000 0.443 140 Q N -0.753 119.014 119.800 -0.056 0.000 2.096 140 Q HA -0.222 4.119 4.340 0.002 0.000 0.204 140 Q C 1.777 177.780 176.000 0.005 0.000 0.982 140 Q CA 1.736 57.532 55.803 -0.012 0.000 0.850 140 Q CB -0.101 28.614 28.738 -0.038 0.000 0.901 140 Q HN 0.624 nan 8.270 nan 0.000 0.422 141 E N -0.707 119.458 120.200 -0.058 0.000 2.152 141 E HA -0.145 4.206 4.350 0.002 0.000 0.192 141 E C 1.384 178.076 176.600 0.153 0.000 0.983 141 E CA 0.582 56.977 56.400 -0.009 0.000 0.818 141 E CB -0.087 29.552 29.700 -0.102 0.000 0.758 141 E HN 0.534 nan 8.360 nan 0.000 0.467 142 W N 1.149 122.376 121.300 -0.122 0.000 3.180 142 W HA 0.124 4.789 4.660 0.007 0.000 0.254 142 W C 0.340 176.900 176.519 0.069 0.000 1.318 142 W CA -0.128 57.137 57.345 -0.132 0.000 1.608 142 W CB -0.053 29.126 29.460 -0.469 0.000 1.124 142 W HN 0.020 nan 8.180 nan 0.000 0.694 143 K N -0.477 120.074 120.400 0.251 0.000 3.148 143 K HA -0.232 4.089 4.320 0.002 0.000 0.267 143 K C 0.178 176.906 176.600 0.213 0.000 0.996 143 K CA 0.842 57.243 56.287 0.191 0.000 0.737 143 K CB -2.365 30.231 32.500 0.160 0.000 1.308 143 K HN 0.217 nan 8.250 nan 0.000 0.470 144 C N -3.251 116.192 119.300 0.238 0.000 3.028 144 C HA 0.894 5.355 4.460 0.002 0.000 0.338 144 C C 0.682 175.798 174.990 0.211 0.000 1.366 144 C CA -0.541 58.625 59.018 0.247 0.000 1.610 144 C CB 1.576 29.520 27.740 0.339 0.000 2.063 144 C HN 0.454 nan 8.230 nan 0.000 0.463 145 A N 0.256 123.197 122.820 0.203 0.000 2.271 145 A HA 0.842 5.163 4.320 0.002 0.000 0.288 145 A C -1.012 176.734 177.584 0.270 0.000 1.094 145 A CA -0.236 51.911 52.037 0.183 0.000 0.828 145 A CB 0.509 19.577 19.000 0.113 0.000 1.091 145 A HN 1.551 nan 8.150 nan 0.000 0.493 146 F N 0.419 120.408 119.950 0.065 0.000 2.591 146 F HA 0.721 5.249 4.527 0.001 0.000 0.309 146 F C -0.815 175.009 175.800 0.041 0.000 1.098 146 F CA -0.942 57.100 58.000 0.070 0.000 0.937 146 F CB 1.860 40.901 39.000 0.069 0.000 1.250 146 F HN 0.707 nan 8.300 nan 0.000 0.447 147 M N 4.446 123.425 119.600 -1.036 0.000 2.465 147 M HA 0.415 4.896 4.480 0.002 0.000 0.284 147 M C -1.933 173.763 176.300 -1.006 0.000 1.212 147 M CA -0.341 54.409 55.300 -0.918 0.000 0.910 147 M CB 2.515 34.866 32.600 -0.415 0.000 1.725 147 M HN 0.722 nan 8.290 nan 0.000 0.477 148 E N 1.911 121.739 120.200 -0.620 0.000 2.204 148 E HA 0.573 4.924 4.350 0.002 0.000 0.276 148 E C -0.882 175.681 176.600 -0.061 0.000 0.974 148 E CA -0.467 55.784 56.400 -0.249 0.000 0.815 148 E CB 2.146 31.830 29.700 -0.027 0.000 1.119 148 E HN 0.704 nan 8.360 nan 0.000 0.393 149 T N -1.424 113.121 114.554 -0.015 0.000 2.896 149 T HA 0.466 4.817 4.350 0.002 0.000 0.297 149 T C -0.557 174.217 174.700 0.124 0.000 1.108 149 T CA -0.920 61.225 62.100 0.074 0.000 1.004 149 T CB 1.782 70.629 68.868 -0.035 0.000 1.159 149 T HN 0.212 nan 8.240 nan 0.000 0.499 150 S N 0.210 116.028 115.700 0.197 0.000 2.718 150 S HA 0.583 5.054 4.470 0.002 0.000 0.294 150 S C 1.325 175.989 174.600 0.107 0.000 1.157 150 S CA -0.158 58.110 58.200 0.112 0.000 1.121 150 S CB 0.226 63.480 63.200 0.090 0.000 1.015 150 S HN 1.109 nan 8.310 nan 0.000 0.479 151 A N 5.078 127.943 122.820 0.075 0.000 1.917 151 A HA -0.139 4.181 4.320 0.002 0.000 0.219 151 A C 2.038 179.671 177.584 0.082 0.000 1.182 151 A CA 2.036 54.121 52.037 0.081 0.000 0.633 151 A CB -0.590 18.453 19.000 0.072 0.000 0.819 151 A HN 0.831 nan 8.150 nan 0.000 0.448 152 K N -1.423 119.018 120.400 0.068 0.000 2.063 152 K HA -0.132 4.189 4.320 0.002 0.000 0.208 152 K C 1.376 178.014 176.600 0.063 0.000 1.048 152 K CA 1.787 58.110 56.287 0.061 0.000 0.928 152 K CB -0.160 32.363 32.500 0.039 0.000 0.713 152 K HN 0.371 nan 8.250 nan 0.000 0.442 153 M N 0.709 120.353 119.600 0.072 0.000 2.428 153 M HA 0.038 4.519 4.480 0.002 0.000 0.239 153 M C 0.197 176.563 176.300 0.110 0.000 1.121 153 M CA 0.226 55.573 55.300 0.078 0.000 1.019 153 M CB -0.497 32.143 32.600 0.065 0.000 1.485 153 M HN 0.205 nan 8.290 nan 0.000 0.484 154 N N 1.001 119.768 118.700 0.111 0.000 2.735 154 N HA -0.263 4.478 4.740 0.002 0.000 0.248 154 N C -1.017 174.569 175.510 0.127 0.000 1.083 154 N CA 0.350 53.464 53.050 0.107 0.000 0.703 154 N CB -1.581 36.955 38.487 0.082 0.000 1.005 154 N HN 0.486 nan 8.380 nan 0.000 0.550 155 Y N 1.157 121.469 120.300 0.021 0.000 2.341 155 Y HA 0.433 4.984 4.550 0.002 0.000 0.340 155 Y C 0.929 176.826 175.900 -0.004 0.000 0.997 155 Y CA -0.479 57.624 58.100 0.006 0.000 1.149 155 Y CB 0.454 38.910 38.460 -0.006 0.000 1.171 155 Y HN 0.233 nan 8.280 nan 0.000 0.494 156 N N 2.898 121.262 118.700 -0.560 0.000 2.741 156 N HA -0.226 4.515 4.740 0.002 0.000 0.251 156 N C 0.568 175.974 175.510 -0.172 0.000 1.112 156 N CA 1.184 53.961 53.050 -0.454 0.000 0.750 156 N CB -1.273 36.849 38.487 -0.608 0.000 1.119 156 N HN 0.511 nan 8.380 nan 0.000 0.561 157 V N -0.230 119.660 119.914 -0.040 0.000 2.302 157 V HA -0.168 3.953 4.120 0.002 0.000 0.243 157 V C 2.175 178.383 176.094 0.191 0.000 1.036 157 V CA 2.016 64.374 62.300 0.097 0.000 1.020 157 V CB -0.194 31.725 31.823 0.161 0.000 0.657 157 V HN 0.256 nan 8.190 nan 0.000 0.453 158 K N -0.374 120.139 120.400 0.189 0.000 2.097 158 K HA -0.163 4.158 4.320 0.002 0.000 0.205 158 K C 2.085 178.747 176.600 0.103 0.000 1.050 158 K CA 1.412 57.847 56.287 0.247 0.000 0.938 158 K CB -0.453 32.165 32.500 0.196 0.000 0.718 158 K HN 0.692 nan 8.250 nan 0.000 0.442 159 E N 0.634 120.833 120.200 -0.001 0.000 2.110 159 E HA -0.128 4.223 4.350 0.002 0.000 0.193 159 E C 1.914 178.449 176.600 -0.109 0.000 0.988 159 E CA 1.072 57.432 56.400 -0.065 0.000 0.804 159 E CB -0.370 29.250 29.700 -0.133 0.000 0.745 159 E HN 0.230 nan 8.360 nan 0.000 0.458 160 L N -0.204 120.922 121.223 -0.162 0.000 1.989 160 L HA -0.142 4.199 4.340 0.002 0.000 0.211 160 L C 1.812 178.444 176.870 -0.397 0.000 1.071 160 L CA 1.813 56.468 54.840 -0.309 0.000 0.749 160 L CB -0.630 41.176 42.059 -0.422 0.000 0.890 160 L HN 0.067 nan 8.230 nan 0.000 0.431 161 F N -0.575 119.174 119.950 -0.336 0.000 2.206 161 F HA -0.139 4.389 4.527 0.001 0.000 0.298 161 F C 2.683 178.361 175.800 -0.203 0.000 1.090 161 F CA 1.395 59.157 58.000 -0.395 0.000 1.323 161 F CB -0.691 37.734 39.000 -0.959 0.000 1.028 161 F HN 0.214 nan 8.300 nan 0.000 0.492 162 Q N 0.932 120.742 119.800 0.016 0.000 2.050 162 Q HA -0.231 4.110 4.340 0.002 0.000 0.202 162 Q C 2.093 178.076 176.000 -0.029 0.000 0.980 162 Q CA 2.007 57.816 55.803 0.011 0.000 0.840 162 Q CB -0.416 28.335 28.738 0.022 0.000 0.898 162 Q HN 0.529 nan 8.270 nan 0.000 0.424 163 E N -0.935 119.229 120.200 -0.060 0.000 2.077 163 E HA -0.189 4.162 4.350 0.002 0.000 0.193 163 E C 1.869 178.437 176.600 -0.053 0.000 0.989 163 E CA 1.018 57.383 56.400 -0.059 0.000 0.800 163 E CB -0.233 29.421 29.700 -0.077 0.000 0.746 163 E HN 0.352 nan 8.360 nan 0.000 0.452 164 L N 0.833 122.006 121.223 -0.083 0.000 2.012 164 L HA -0.198 4.143 4.340 0.002 0.000 0.210 164 L C 2.177 179.038 176.870 -0.016 0.000 1.073 164 L CA 1.632 56.441 54.840 -0.052 0.000 0.748 164 L CB -0.342 41.650 42.059 -0.112 0.000 0.891 164 L HN 0.258 nan 8.230 nan 0.000 0.431 165 L N -1.667 119.535 121.223 -0.034 0.000 2.141 165 L HA -0.180 4.161 4.340 0.002 0.000 0.209 165 L C 2.264 179.072 176.870 -0.102 0.000 1.094 165 L CA 1.499 56.281 54.840 -0.095 0.000 0.763 165 L CB -0.891 41.121 42.059 -0.078 0.000 0.908 165 L HN 0.260 nan 8.230 nan 0.000 0.437 166 T N 0.239 114.759 114.554 -0.057 0.000 2.915 166 T HA -0.088 4.262 4.350 0.002 0.000 0.269 166 T C 1.928 176.610 174.700 -0.029 0.000 1.071 166 T CA 0.909 62.983 62.100 -0.043 0.000 1.132 166 T CB -0.118 68.734 68.868 -0.028 0.000 0.878 166 T HN 0.208 nan 8.240 nan 0.000 0.479 167 L N 0.639 121.854 121.223 -0.013 0.000 2.275 167 L HA 0.057 4.397 4.340 0.002 0.000 0.215 167 L C 1.148 178.030 176.870 0.020 0.000 1.119 167 L CA 0.414 55.263 54.840 0.015 0.000 0.790 167 L CB -0.260 41.823 42.059 0.041 0.000 0.919 167 L HN 0.149 nan 8.230 nan 0.000 0.443 168 E N 0.415 120.608 120.200 -0.013 0.000 2.217 168 E HA -0.028 4.323 4.350 0.002 0.000 0.279 168 E C 1.076 177.655 176.600 -0.035 0.000 1.068 168 E CA 0.185 56.575 56.400 -0.016 0.000 0.882 168 E CB 0.865 30.481 29.700 -0.140 0.000 1.039 168 E HN 0.173 nan 8.360 nan 0.000 0.418 169 T N 1.532 116.086 114.554 -0.001 0.000 3.065 169 T HA 0.119 4.470 4.350 0.002 0.000 0.252 169 T C 1.260 175.953 174.700 -0.013 0.000 1.099 169 T CA 0.161 62.257 62.100 -0.007 0.000 1.063 169 T CB 0.070 68.944 68.868 0.010 0.000 0.948 169 T HN 0.392 nan 8.240 nan 0.000 0.506 170 R N 0.426 120.920 120.500 -0.010 0.000 2.276 170 R HA 0.315 4.656 4.340 0.002 0.000 0.196 170 R C 0.483 176.762 176.300 -0.035 0.000 0.961 170 R CA 0.257 56.351 56.100 -0.010 0.000 1.024 170 R CB 0.293 30.599 30.300 0.010 0.000 0.940 170 R HN 0.316 nan 8.270 nan 0.000 0.480 171 R N -0.069 120.389 120.500 -0.070 0.000 2.740 171 R HA 0.232 4.573 4.340 0.002 0.000 0.273 171 R C -1.231 175.004 176.300 -0.107 0.000 0.998 171 R CA -1.020 55.022 56.100 -0.096 0.000 0.900 171 R CB 1.277 31.483 30.300 -0.156 0.000 1.223 171 R HN -0.170 nan 8.270 nan 0.000 0.466 172 N N 2.434 121.082 118.700 -0.086 0.000 2.546 172 N HA 0.306 5.047 4.740 0.002 0.000 0.238 172 N C -1.140 174.319 175.510 -0.085 0.000 0.984 172 N CA -0.099 52.905 53.050 -0.076 0.000 0.935 172 N CB 0.714 39.172 38.487 -0.047 0.000 1.122 172 N HN 0.494 nan 8.380 nan 0.000 0.510 173 M N 0.925 120.457 119.600 -0.113 0.000 2.528 173 M HA 0.432 4.913 4.480 0.002 0.000 0.321 173 M C -0.374 175.888 176.300 -0.064 0.000 1.153 173 M CA -0.718 54.517 55.300 -0.107 0.000 0.951 173 M CB 2.069 34.554 32.600 -0.192 0.000 1.705 173 M HN 0.364 nan 8.290 nan 0.000 0.451 174 S N 1.017 116.698 115.700 -0.032 0.000 2.541 174 S HA 0.531 5.002 4.470 0.002 0.000 0.271 174 S C 0.361 174.975 174.600 0.023 0.000 1.133 174 S CA -0.749 57.448 58.200 -0.004 0.000 0.876 174 S CB 1.318 64.515 63.200 -0.006 0.000 1.105 174 S HN 0.825 nan 8.310 nan 0.000 0.470 175 L N 2.573 123.827 121.223 0.051 0.000 2.093 175 L HA 0.057 4.398 4.340 0.002 0.000 0.208 175 L C 1.942 178.834 176.870 0.037 0.000 1.085 175 L CA 1.204 56.090 54.840 0.076 0.000 0.755 175 L CB -1.461 40.676 42.059 0.130 0.000 0.904 175 L HN 0.899 nan 8.230 nan 0.000 0.435 176 N N 0.000 118.714 118.700 0.024 0.000 1.763 176 N HA 0.000 4.741 4.740 0.002 0.000 0.220 176 N CA 0.000 53.056 53.050 0.010 0.000 0.885 176 N CB 0.000 38.490 38.487 0.006 0.000 1.341 176 N HN 0.000 nan 8.380 nan 0.000 0.667