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 2qq1_1_E DATA FIRST_RESID 5 DATA SEQUENCE KAVIGVVTIS DRASKGIYED ISGKAIIDYL KDVIITPFEV EYRVIPDERD DATA SEQUENCE LIEKTLIELA DEKGCSLILT TGGTGPAPRD VTPEATEAVC EKMLPGFGEL DATA SEQUENCE MRQVSLKQVP TAILSRQTAG IRGSCLIVNL PGKPQSIKVC LDAVMPAIPY DATA SEQUENCE CIDLIGGAYI DTDPNKVKAF RPKK 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.647 176.600 0.078 0.000 0.988 5 K CA 0.000 56.322 56.287 0.059 0.000 0.838 5 K CB 0.000 32.533 32.500 0.056 0.000 1.064 6 A N 1.923 124.804 122.820 0.101 0.000 2.981 6 A HA 0.452 4.772 4.320 -0.000 0.000 0.280 6 A C -0.132 177.555 177.584 0.171 0.000 1.743 6 A CA -0.068 52.053 52.037 0.141 0.000 1.430 6 A CB -1.076 18.032 19.000 0.181 0.000 1.085 6 A HN 0.473 nan 8.150 nan 0.000 0.597 7 V N 3.864 123.858 119.914 0.134 0.000 2.540 7 V HA 0.729 4.849 4.120 -0.000 0.000 0.302 7 V C -1.143 175.027 176.094 0.128 0.000 1.035 7 V CA -0.840 61.548 62.300 0.146 0.000 0.873 7 V CB 1.394 33.276 31.823 0.098 0.000 0.992 7 V HN 0.500 nan 8.190 nan 0.000 0.428 8 I N 5.877 126.552 120.570 0.174 0.000 2.474 8 I HA 0.767 4.937 4.170 -0.000 0.000 0.294 8 I C 0.721 176.911 176.117 0.122 0.000 1.005 8 I CA -0.035 61.331 61.300 0.110 0.000 1.113 8 I CB 1.896 39.933 38.000 0.062 0.000 1.289 8 I HN 0.768 nan 8.210 nan 0.000 0.436 9 G N 4.864 113.712 108.800 0.081 0.000 2.416 9 G HA2 0.620 4.580 3.960 -0.000 0.000 0.324 9 G HA3 0.620 4.580 3.960 -0.000 0.000 0.324 9 G C -1.300 173.650 174.900 0.084 0.000 1.194 9 G CA -0.450 44.702 45.100 0.086 0.000 0.922 9 G HN 0.348 nan 8.290 nan 0.000 0.467 10 V N 3.046 123.031 119.914 0.118 0.000 2.350 10 V HA 0.378 4.498 4.120 -0.000 0.000 0.285 10 V C -0.290 175.871 176.094 0.110 0.000 1.014 10 V CA -0.617 61.751 62.300 0.113 0.000 0.831 10 V CB 1.451 33.359 31.823 0.142 0.000 1.000 10 V HN 0.519 nan 8.190 nan 0.000 0.433 11 V N 4.031 123.987 119.914 0.071 0.000 2.409 11 V HA 0.423 4.543 4.120 -0.000 0.000 0.291 11 V C 0.287 176.412 176.094 0.053 0.000 1.020 11 V CA -0.307 62.026 62.300 0.055 0.000 0.848 11 V CB 2.101 33.942 31.823 0.029 0.000 0.990 11 V HN 0.864 nan 8.190 nan 0.000 0.430 12 T N 6.595 121.185 114.554 0.061 0.000 2.753 12 T HA 0.521 4.871 4.350 -0.000 0.000 0.297 12 T C 0.088 174.813 174.700 0.041 0.000 0.981 12 T CA -0.034 62.102 62.100 0.060 0.000 0.956 12 T CB 0.319 69.236 68.868 0.082 0.000 0.936 12 T HN 0.405 nan 8.240 nan 0.000 0.463 13 I N 3.570 124.159 120.570 0.032 0.000 2.256 13 I HA 0.134 4.304 4.170 -0.000 0.000 0.294 13 I C 0.690 176.814 176.117 0.012 0.000 1.127 13 I CA -0.358 60.951 61.300 0.016 0.000 1.247 13 I CB 0.273 38.278 38.000 0.008 0.000 1.460 13 I HN 0.526 nan 8.210 nan 0.000 0.511 14 S N 3.973 119.676 115.700 0.004 0.000 2.537 14 S HA -0.051 4.418 4.470 -0.000 0.000 0.286 14 S C 0.784 175.341 174.600 -0.071 0.000 1.299 14 S CA -0.242 57.944 58.200 -0.023 0.000 1.067 14 S CB 1.346 64.530 63.200 -0.026 0.000 0.864 14 S HN 0.648 nan 8.310 nan 0.000 0.494 15 D N 1.178 121.497 120.400 -0.134 0.000 2.525 15 D HA 0.146 4.786 4.640 -0.000 0.000 0.248 15 D C 1.303 177.435 176.300 -0.280 0.000 1.000 15 D CA 0.468 54.371 54.000 -0.160 0.000 0.923 15 D CB 0.349 41.075 40.800 -0.123 0.000 1.101 15 D HN 0.316 nan 8.370 nan 0.000 0.493 16 R N -0.824 119.344 120.500 -0.554 0.000 2.539 16 R HA 0.495 4.835 4.340 -0.000 0.000 0.342 16 R C 0.931 176.844 176.300 -0.645 0.000 0.941 16 R CA 0.549 56.234 56.100 -0.691 0.000 1.146 16 R CB 0.732 30.418 30.300 -1.024 0.000 1.541 16 R HN 0.041 nan 8.270 nan 0.000 0.525 17 A N 0.218 122.789 122.820 -0.414 0.000 2.238 17 A HA 0.174 4.494 4.320 -0.000 0.000 0.208 17 A C 0.372 177.954 177.584 -0.005 0.000 1.177 17 A CA 0.164 52.195 52.037 -0.010 0.000 0.804 17 A CB 0.010 19.094 19.000 0.139 0.000 0.823 17 A HN 0.121 nan 8.150 nan 0.000 0.482 18 S N 0.591 116.251 115.700 -0.067 0.000 2.562 18 S HA 0.324 4.793 4.470 -0.000 0.000 0.281 18 S C 0.682 175.273 174.600 -0.015 0.000 1.333 18 S CA 0.349 58.528 58.200 -0.036 0.000 1.052 18 S CB 0.491 63.659 63.200 -0.053 0.000 0.884 18 S HN 0.753 nan 8.310 nan 0.000 0.506 19 K N 0.898 121.298 120.400 0.000 0.000 3.230 19 K HA -0.177 4.143 4.320 -0.000 0.000 0.285 19 K C 0.536 177.153 176.600 0.027 0.000 1.196 19 K CA 0.971 57.263 56.287 0.009 0.000 0.838 19 K CB -2.489 30.012 32.500 0.003 0.000 1.262 19 K HN 1.444 nan 8.250 nan 0.000 0.492 20 G N 1.176 110.001 108.800 0.042 0.000 2.341 20 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.292 20 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.292 20 G C 0.480 175.427 174.900 0.080 0.000 1.021 20 G CA 0.696 45.835 45.100 0.064 0.000 0.905 20 G HN 1.205 nan 8.290 nan 0.000 0.508 21 I N -4.159 116.470 120.570 0.097 0.000 3.889 21 I HA 0.583 4.753 4.170 -0.000 0.000 0.332 21 I C -0.040 176.220 176.117 0.239 0.000 1.493 21 I CA -0.789 60.582 61.300 0.119 0.000 1.158 21 I CB 0.315 38.366 38.000 0.085 0.000 1.117 21 I HN 0.001 nan 8.210 nan 0.000 0.411 22 Y N 2.460 122.768 120.300 0.014 0.000 2.475 22 Y HA 0.313 4.863 4.550 -0.000 0.000 0.343 22 Y C 0.148 176.058 175.900 0.018 0.000 1.068 22 Y CA -1.409 56.700 58.100 0.014 0.000 1.307 22 Y CB 0.859 39.327 38.460 0.013 0.000 1.097 22 Y HN 0.267 nan 8.280 nan 0.000 0.530 23 E N 2.841 123.053 120.200 0.021 0.000 2.694 23 E HA -0.129 4.220 4.350 -0.000 0.000 0.250 23 E C -0.368 176.234 176.600 0.002 0.000 0.963 23 E CA 0.256 56.659 56.400 0.006 0.000 0.949 23 E CB 0.528 30.209 29.700 -0.031 0.000 0.911 23 E HN 0.492 nan 8.360 nan 0.000 0.500 24 D N 5.759 126.188 120.400 0.049 0.000 2.545 24 D HA -0.004 4.635 4.640 -0.000 0.000 0.227 24 D C 0.827 177.143 176.300 0.027 0.000 1.150 24 D CA 0.026 54.061 54.000 0.058 0.000 1.046 24 D CB -0.185 40.668 40.800 0.089 0.000 1.098 24 D HN 0.633 nan 8.370 nan 0.000 0.502 25 I N 1.359 121.927 120.570 -0.004 0.000 2.439 25 I HA -0.211 3.959 4.170 -0.000 0.000 0.251 25 I C 1.591 177.710 176.117 0.003 0.000 1.139 25 I CA 0.565 61.859 61.300 -0.010 0.000 1.438 25 I CB 0.342 38.321 38.000 -0.034 0.000 1.085 25 I HN 0.110 nan 8.210 nan 0.000 0.427 26 S N 0.899 116.606 115.700 0.012 0.000 2.345 26 S HA -0.099 4.370 4.470 -0.000 0.000 0.220 26 S C 1.986 176.604 174.600 0.029 0.000 1.031 26 S CA 1.320 59.531 58.200 0.019 0.000 0.996 26 S CB -0.989 62.229 63.200 0.031 0.000 0.882 26 S HN 0.683 nan 8.310 nan 0.000 0.445 27 G N 1.615 110.443 108.800 0.046 0.000 2.440 27 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.218 27 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.218 27 G C 1.333 176.257 174.900 0.040 0.000 1.154 27 G CA 1.201 46.337 45.100 0.059 0.000 0.767 27 G HN 0.485 nan 8.290 nan 0.000 0.552 28 K N 0.497 120.911 120.400 0.024 0.000 2.057 28 K HA 0.098 4.418 4.320 -0.000 0.000 0.206 28 K C 2.827 179.440 176.600 0.023 0.000 1.050 28 K CA 1.135 57.425 56.287 0.005 0.000 0.935 28 K CB -0.311 32.188 32.500 -0.001 0.000 0.715 28 K HN 0.198 nan 8.250 nan 0.000 0.439 29 A N 1.478 124.314 122.820 0.026 0.000 1.917 29 A HA -0.183 4.136 4.320 -0.000 0.000 0.219 29 A C 2.071 179.693 177.584 0.064 0.000 1.182 29 A CA 1.681 53.740 52.037 0.036 0.000 0.633 29 A CB -0.635 18.373 19.000 0.013 0.000 0.819 29 A HN 0.353 nan 8.150 nan 0.000 0.448 30 I N -0.373 120.227 120.570 0.050 0.000 2.142 30 I HA -0.259 3.911 4.170 -0.000 0.000 0.240 30 I C 2.309 178.502 176.117 0.126 0.000 1.078 30 I CA 1.517 62.860 61.300 0.073 0.000 1.343 30 I CB -0.405 37.624 38.000 0.050 0.000 1.046 30 I HN 0.295 nan 8.210 nan 0.000 0.405 31 I N 0.766 121.387 120.570 0.086 0.000 2.335 31 I HA -0.309 3.861 4.170 -0.000 0.000 0.251 31 I C 1.835 178.013 176.117 0.101 0.000 1.129 31 I CA 1.514 62.865 61.300 0.085 0.000 1.402 31 I CB -0.573 37.429 38.000 0.004 0.000 1.069 31 I HN 0.254 nan 8.210 nan 0.000 0.424 32 D N -0.055 120.400 120.400 0.091 0.000 2.117 32 D HA -0.205 4.435 4.640 -0.000 0.000 0.198 32 D C 1.952 178.327 176.300 0.124 0.000 0.982 32 D CA 1.064 55.116 54.000 0.087 0.000 0.828 32 D CB -0.189 40.653 40.800 0.071 0.000 0.967 32 D HN 0.293 nan 8.370 nan 0.000 0.464 33 Y N 1.199 121.513 120.300 0.023 0.000 2.114 33 Y HA -0.179 4.371 4.550 -0.000 0.000 0.284 33 Y C 1.940 177.852 175.900 0.020 0.000 1.143 33 Y CA 1.364 59.474 58.100 0.017 0.000 1.135 33 Y CB -0.449 38.015 38.460 0.007 0.000 0.980 33 Y HN -0.069 nan 8.280 nan 0.000 0.499 34 L N 0.206 121.510 121.223 0.135 0.000 1.963 34 L HA -0.359 3.981 4.340 -0.000 0.000 0.220 34 L C 2.302 179.204 176.870 0.053 0.000 1.076 34 L CA 2.305 57.151 54.840 0.011 0.000 0.772 34 L CB -0.699 41.395 42.059 0.058 0.000 0.892 34 L HN 0.166 nan 8.230 nan 0.000 0.435 35 K N -0.625 119.921 120.400 0.243 0.000 2.442 35 K HA -0.184 4.136 4.320 -0.000 0.000 0.198 35 K C 1.369 178.024 176.600 0.093 0.000 1.042 35 K CA 1.206 57.656 56.287 0.272 0.000 0.958 35 K CB -0.187 32.418 32.500 0.175 0.000 0.766 35 K HN 0.322 nan 8.250 nan 0.000 0.474 36 D N -0.014 120.382 120.400 -0.007 0.000 2.346 36 D HA -0.082 4.558 4.640 -0.000 0.000 0.206 36 D C 1.478 177.696 176.300 -0.137 0.000 1.001 36 D CA 0.472 54.431 54.000 -0.070 0.000 0.871 36 D CB 0.587 41.333 40.800 -0.089 0.000 0.943 36 D HN 0.054 nan 8.370 nan 0.000 0.518 37 V N -1.759 118.031 119.914 -0.206 0.000 3.359 37 V HA 0.378 4.497 4.120 -0.000 0.000 0.245 37 V C 0.937 176.960 176.094 -0.117 0.000 1.247 37 V CA -0.292 61.877 62.300 -0.219 0.000 1.145 37 V CB -0.202 31.374 31.823 -0.411 0.000 0.906 37 V HN -0.040 nan 8.190 nan 0.000 0.464 38 I N 3.765 124.281 120.570 -0.091 0.000 2.421 38 I HA 0.170 4.339 4.170 -0.000 0.000 0.291 38 I C 1.324 177.500 176.117 0.097 0.000 1.089 38 I CA -0.149 61.127 61.300 -0.039 0.000 1.354 38 I CB 1.334 39.212 38.000 -0.204 0.000 1.413 38 I HN 0.334 nan 8.210 nan 0.000 0.513 39 I N 2.379 122.992 120.570 0.071 0.000 3.883 39 I HA 0.107 4.277 4.170 -0.000 0.000 0.326 39 I C 0.778 176.972 176.117 0.128 0.000 1.283 39 I CA 0.398 61.752 61.300 0.091 0.000 1.161 39 I CB -0.578 37.456 38.000 0.057 0.000 1.012 39 I HN 0.389 nan 8.210 nan 0.000 0.421 40 T N 5.054 119.707 114.554 0.165 0.000 2.909 40 T HA 0.424 4.773 4.350 -0.000 0.000 0.286 40 T C -2.494 172.370 174.700 0.273 0.000 1.002 40 T CA -1.328 60.893 62.100 0.202 0.000 1.074 40 T CB 1.067 70.063 68.868 0.213 0.000 0.984 40 T HN 0.195 nan 8.240 nan 0.000 0.495 41 P HA 0.239 nan 4.420 nan 0.000 0.266 41 P C -1.089 176.353 177.300 0.237 0.000 1.215 41 P CA -0.006 63.182 63.100 0.146 0.000 0.763 41 P CB -0.187 31.561 31.700 0.079 0.000 0.806 42 F N -0.043 119.927 119.950 0.034 0.000 2.686 42 F HA 0.696 5.223 4.527 -0.001 0.000 0.311 42 F C -0.784 175.035 175.800 0.031 0.000 1.128 42 F CA -1.300 56.721 58.000 0.035 0.000 0.946 42 F CB 1.489 40.508 39.000 0.032 0.000 1.336 42 F HN 0.170 nan 8.300 nan 0.000 0.457 43 E N 0.467 120.733 120.200 0.111 0.000 2.334 43 E HA 0.845 5.195 4.350 -0.000 0.000 0.256 43 E C -1.565 175.158 176.600 0.206 0.000 0.958 43 E CA -1.238 55.170 56.400 0.013 0.000 0.821 43 E CB 2.616 32.341 29.700 0.041 0.000 1.269 43 E HN 0.547 nan 8.360 nan 0.000 0.413 44 V N 0.634 120.636 119.914 0.147 0.000 3.114 44 V HA 0.358 4.478 4.120 -0.000 0.000 0.308 44 V C -0.986 175.233 176.094 0.208 0.000 1.168 44 V CA -0.752 61.679 62.300 0.217 0.000 1.015 44 V CB 2.153 34.109 31.823 0.222 0.000 1.050 44 V HN 0.612 nan 8.190 nan 0.000 0.433 45 E N 2.238 122.568 120.200 0.218 0.000 3.352 45 E HA 0.223 4.573 4.350 -0.000 0.000 0.254 45 E C -1.701 175.006 176.600 0.178 0.000 1.229 45 E CA -0.361 56.141 56.400 0.169 0.000 0.949 45 E CB 1.337 31.087 29.700 0.082 0.000 1.373 45 E HN 0.713 nan 8.360 nan 0.000 0.392 46 Y N 0.178 120.505 120.300 0.045 0.000 2.442 46 Y HA 0.474 5.023 4.550 -0.000 0.000 0.330 46 Y C -0.120 175.798 175.900 0.030 0.000 1.129 46 Y CA -0.873 57.251 58.100 0.041 0.000 1.365 46 Y CB 0.616 39.102 38.460 0.044 0.000 1.233 46 Y HN -0.026 nan 8.280 nan 0.000 0.529 47 R N 4.281 124.785 120.500 0.005 0.000 2.521 47 R HA 0.396 4.735 4.340 -0.000 0.000 0.295 47 R C -1.643 174.656 176.300 -0.000 0.000 1.183 47 R CA -0.932 55.126 56.100 -0.070 0.000 0.957 47 R CB 1.539 31.808 30.300 -0.052 0.000 1.171 47 R HN 0.669 nan 8.270 nan 0.000 0.494 48 V N 5.325 125.241 119.914 0.003 0.000 2.530 48 V HA 0.409 4.529 4.120 -0.000 0.000 0.282 48 V C 0.416 176.514 176.094 0.007 0.000 1.048 48 V CA -0.347 61.973 62.300 0.034 0.000 0.997 48 V CB 0.894 32.752 31.823 0.059 0.000 0.987 48 V HN 0.641 nan 8.190 nan 0.000 0.477 49 I N 3.749 124.324 120.570 0.009 0.000 2.913 49 I HA 0.730 4.900 4.170 -0.000 0.000 0.302 49 I C -2.946 173.167 176.117 -0.007 0.000 1.246 49 I CA -2.505 58.793 61.300 -0.004 0.000 1.010 49 I CB 2.272 40.266 38.000 -0.009 0.000 1.259 49 I HN 0.356 nan 8.210 nan 0.000 0.434 50 P HA 0.173 nan 4.420 nan 0.000 0.274 50 P C -0.812 176.475 177.300 -0.022 0.000 1.237 50 P CA -0.055 63.031 63.100 -0.024 0.000 0.793 50 P CB 0.483 32.167 31.700 -0.027 0.000 0.977 51 D N -0.727 119.656 120.400 -0.027 0.000 2.745 51 D HA 0.005 4.645 4.640 -0.000 0.000 0.229 51 D C 0.132 176.420 176.300 -0.020 0.000 1.088 51 D CA 0.099 54.086 54.000 -0.022 0.000 1.054 51 D CB -0.697 40.088 40.800 -0.025 0.000 1.132 51 D HN 0.335 nan 8.370 nan 0.000 0.464 52 E N 1.148 121.338 120.200 -0.018 0.000 2.014 52 E HA 0.105 4.454 4.350 -0.000 0.000 0.275 52 E C 1.141 177.733 176.600 -0.014 0.000 0.997 52 E CA -0.747 55.643 56.400 -0.016 0.000 0.804 52 E CB 0.587 30.277 29.700 -0.016 0.000 1.090 52 E HN 0.073 nan 8.360 nan 0.000 0.401 53 R N 3.893 124.385 120.500 -0.013 0.000 2.196 53 R HA -0.292 4.048 4.340 -0.000 0.000 0.244 53 R C 1.315 177.609 176.300 -0.011 0.000 1.121 53 R CA 2.708 58.802 56.100 -0.011 0.000 0.930 53 R CB -0.539 29.754 30.300 -0.011 0.000 0.890 53 R HN 0.672 nan 8.270 nan 0.000 0.435 54 D N -0.672 119.721 120.400 -0.011 0.000 2.106 54 D HA -0.179 4.461 4.640 -0.000 0.000 0.191 54 D C 1.882 178.175 176.300 -0.011 0.000 0.997 54 D CA 1.771 55.764 54.000 -0.011 0.000 0.834 54 D CB -0.210 40.584 40.800 -0.010 0.000 0.956 54 D HN 0.247 nan 8.370 nan 0.000 0.448 55 L N 1.004 122.220 121.223 -0.012 0.000 2.141 55 L HA -0.084 4.256 4.340 -0.000 0.000 0.209 55 L C 2.236 179.099 176.870 -0.012 0.000 1.094 55 L CA 1.153 55.985 54.840 -0.013 0.000 0.763 55 L CB -0.439 41.612 42.059 -0.014 0.000 0.908 55 L HN 0.050 nan 8.230 nan 0.000 0.437 56 I N -0.491 120.072 120.570 -0.011 0.000 2.286 56 I HA -0.270 3.900 4.170 -0.000 0.000 0.248 56 I C 2.234 178.345 176.117 -0.011 0.000 1.115 56 I CA 1.459 62.753 61.300 -0.010 0.000 1.392 56 I CB -0.440 37.554 38.000 -0.010 0.000 1.065 56 I HN 0.377 nan 8.210 nan 0.000 0.418 57 E N 1.087 121.280 120.200 -0.012 0.000 2.112 57 E HA -0.150 4.200 4.350 -0.000 0.000 0.190 57 E C 2.086 178.679 176.600 -0.012 0.000 0.979 57 E CA 0.718 57.111 56.400 -0.012 0.000 0.814 57 E CB -0.030 29.663 29.700 -0.012 0.000 0.762 57 E HN 0.492 nan 8.360 nan 0.000 0.460 58 K N 0.733 121.126 120.400 -0.012 0.000 2.009 58 K HA -0.106 4.214 4.320 -0.000 0.000 0.210 58 K C 2.350 178.943 176.600 -0.012 0.000 1.049 58 K CA 1.823 58.103 56.287 -0.012 0.000 0.929 58 K CB -0.332 32.161 32.500 -0.012 0.000 0.714 58 K HN 0.029 nan 8.250 nan 0.000 0.440 59 T N 2.302 116.848 114.554 -0.012 0.000 2.684 59 T HA -0.128 4.222 4.350 -0.000 0.000 0.267 59 T C 1.953 176.647 174.700 -0.010 0.000 1.036 59 T CA 1.187 63.280 62.100 -0.012 0.000 1.148 59 T CB -0.309 68.552 68.868 -0.012 0.000 0.863 59 T HN 0.094 nan 8.240 nan 0.000 0.436 60 L N 0.311 121.528 121.223 -0.010 0.000 1.989 60 L HA -0.066 4.274 4.340 -0.000 0.000 0.211 60 L C 2.596 179.459 176.870 -0.011 0.000 1.071 60 L CA 1.408 56.242 54.840 -0.011 0.000 0.749 60 L CB -0.670 41.380 42.059 -0.015 0.000 0.890 60 L HN 0.252 nan 8.230 nan 0.000 0.431 61 I N -0.359 120.204 120.570 -0.012 0.000 2.264 61 I HA -0.300 3.870 4.170 -0.000 0.000 0.248 61 I C 2.510 178.622 176.117 -0.008 0.000 1.111 61 I CA 1.325 62.618 61.300 -0.011 0.000 1.382 61 I CB -0.318 37.675 38.000 -0.011 0.000 1.060 61 I HN 0.354 nan 8.210 nan 0.000 0.418 62 E N 0.841 121.036 120.200 -0.008 0.000 2.017 62 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 62 E C 2.363 178.961 176.600 -0.003 0.000 0.997 62 E CA 1.222 57.618 56.400 -0.007 0.000 0.804 62 E CB -0.154 29.540 29.700 -0.010 0.000 0.757 62 E HN 0.446 nan 8.360 nan 0.000 0.448 63 L N 0.538 121.760 121.223 -0.001 0.000 2.079 63 L HA -0.223 4.116 4.340 -0.000 0.000 0.210 63 L C 2.551 179.425 176.870 0.008 0.000 1.081 63 L CA 1.081 55.925 54.840 0.007 0.000 0.752 63 L CB -0.646 41.420 42.059 0.011 0.000 0.896 63 L HN 0.161 nan 8.230 nan 0.000 0.433 64 A N 0.151 122.972 122.820 0.001 0.000 1.840 64 A HA -0.147 4.172 4.320 -0.000 0.000 0.214 64 A C 1.879 179.464 177.584 0.000 0.000 1.198 64 A CA 1.611 53.647 52.037 -0.002 0.000 0.608 64 A CB -0.446 18.547 19.000 -0.010 0.000 0.839 64 A HN 0.307 nan 8.150 nan 0.000 0.443 65 D N 0.077 120.475 120.400 -0.002 0.000 2.083 65 D HA -0.105 4.535 4.640 -0.000 0.000 0.199 65 D C 2.059 178.360 176.300 0.002 0.000 0.980 65 D CA 1.531 55.530 54.000 -0.001 0.000 0.851 65 D CB -0.688 40.109 40.800 -0.003 0.000 0.997 65 D HN 0.596 nan 8.370 nan 0.000 0.449 66 E N 0.681 120.881 120.200 0.001 0.000 2.051 66 E HA -0.145 4.205 4.350 -0.000 0.000 0.192 66 E C 1.597 178.201 176.600 0.007 0.000 0.991 66 E CA 0.852 57.254 56.400 0.002 0.000 0.799 66 E CB -0.125 29.574 29.700 -0.001 0.000 0.748 66 E HN 0.182 nan 8.360 nan 0.000 0.449 67 K N -0.049 120.356 120.400 0.009 0.000 2.444 67 K HA 0.091 4.411 4.320 -0.000 0.000 0.193 67 K C 1.068 177.683 176.600 0.024 0.000 1.024 67 K CA 0.606 56.903 56.287 0.017 0.000 1.077 67 K CB 0.075 32.587 32.500 0.020 0.000 0.833 67 K HN 0.294 nan 8.250 nan 0.000 0.517 68 G N 2.021 110.832 108.800 0.018 0.000 2.341 68 G HA2 -0.313 3.646 3.960 -0.000 0.000 0.292 68 G HA3 -0.313 3.646 3.960 -0.000 0.000 0.292 68 G C 0.318 175.234 174.900 0.027 0.000 1.021 68 G CA 0.256 45.368 45.100 0.021 0.000 0.905 68 G HN 0.347 nan 8.290 nan 0.000 0.508 69 C N -0.011 119.304 119.300 0.025 0.000 2.644 69 C HA 0.471 4.931 4.460 -0.000 0.000 0.417 69 C C 1.955 176.954 174.990 0.016 0.000 1.304 69 C CA 0.415 59.451 59.018 0.029 0.000 2.035 69 C CB 1.243 28.999 27.740 0.027 0.000 2.673 69 C HN 0.576 nan 8.230 nan 0.000 0.602 70 S N 0.763 116.472 115.700 0.016 0.000 2.524 70 S HA 0.233 4.702 4.470 -0.000 0.000 0.215 70 S C -0.169 174.422 174.600 -0.016 0.000 0.986 70 S CA 0.010 58.210 58.200 0.000 0.000 0.911 70 S CB -0.049 63.155 63.200 0.007 0.000 0.805 70 S HN 0.636 nan 8.310 nan 0.000 0.501 71 L N 1.136 122.352 121.223 -0.011 0.000 2.562 71 L HA 0.564 4.904 4.340 -0.000 0.000 0.266 71 L C -2.001 174.864 176.870 -0.009 0.000 0.949 71 L CA -0.313 54.514 54.840 -0.022 0.000 0.879 71 L CB 1.294 43.336 42.059 -0.028 0.000 1.278 71 L HN -0.002 nan 8.230 nan 0.000 0.404 72 I N 6.167 126.725 120.570 -0.020 0.000 2.410 72 I HA 0.412 4.581 4.170 -0.000 0.000 0.286 72 I C -0.883 175.227 176.117 -0.011 0.000 1.009 72 I CA -0.519 60.777 61.300 -0.006 0.000 1.111 72 I CB 1.655 39.648 38.000 -0.011 0.000 1.262 72 I HN 0.474 nan 8.210 nan 0.000 0.443 73 L N 6.203 127.432 121.223 0.010 0.000 2.295 73 L HA 0.558 4.898 4.340 -0.000 0.000 0.285 73 L C 0.300 177.180 176.870 0.017 0.000 1.035 73 L CA -0.458 54.388 54.840 0.010 0.000 0.806 73 L CB 1.829 43.901 42.059 0.022 0.000 1.214 73 L HN 0.585 nan 8.230 nan 0.000 0.426 74 T N -1.335 113.225 114.554 0.009 0.000 2.912 74 T HA 0.596 4.946 4.350 -0.000 0.000 0.288 74 T C -0.362 174.348 174.700 0.016 0.000 1.030 74 T CA -0.742 61.366 62.100 0.014 0.000 1.020 74 T CB 2.222 71.093 68.868 0.004 0.000 1.056 74 T HN 0.503 nan 8.240 nan 0.000 0.480 75 T N 0.243 114.811 114.554 0.024 0.000 2.971 75 T HA 0.660 5.010 4.350 -0.000 0.000 0.304 75 T C -0.035 174.684 174.700 0.032 0.000 1.038 75 T CA 0.801 62.916 62.100 0.026 0.000 1.007 75 T CB 0.333 69.220 68.868 0.032 0.000 1.055 75 T HN 2.062 nan 8.240 nan 0.000 0.451 76 G N 1.973 110.791 108.800 0.029 0.000 2.719 76 G HA2 0.406 4.366 3.960 -0.000 0.000 0.686 76 G HA3 0.406 4.366 3.960 -0.000 0.000 0.686 76 G C 0.600 175.512 174.900 0.019 0.000 1.201 76 G CA 0.331 45.451 45.100 0.033 0.000 0.768 76 G HN 2.219 nan 8.290 nan 0.000 0.629 77 G N -0.478 108.331 108.800 0.016 0.000 2.248 77 G HA2 0.200 4.160 3.960 -0.000 0.000 0.263 77 G HA3 0.200 4.160 3.960 -0.000 0.000 0.263 77 G C 0.850 175.753 174.900 0.005 0.000 1.082 77 G CA 1.411 46.515 45.100 0.006 0.000 0.863 77 G HN 2.665 nan 8.290 nan 0.000 0.495 78 T N -2.970 111.589 114.554 0.008 0.000 3.170 78 T HA 0.594 4.943 4.350 -0.000 0.000 0.288 78 T C 1.259 175.963 174.700 0.007 0.000 0.992 78 T CA 0.916 63.020 62.100 0.007 0.000 0.909 78 T CB 1.142 70.015 68.868 0.009 0.000 1.133 78 T HN 1.330 nan 8.240 nan 0.000 0.530 79 G N 2.326 111.130 108.800 0.008 0.000 2.525 79 G HA2 0.533 4.492 3.960 -0.000 0.000 0.287 79 G HA3 0.533 4.492 3.960 -0.000 0.000 0.287 79 G C -1.427 173.476 174.900 0.005 0.000 1.350 79 G CA -1.496 43.609 45.100 0.007 0.000 1.039 79 G HN 0.077 nan 8.290 nan 0.000 0.513 80 P HA 0.125 nan 4.420 nan 0.000 0.245 80 P C 0.643 177.944 177.300 0.001 0.000 1.212 80 P CA 0.460 63.562 63.100 0.003 0.000 0.774 80 P CB 0.125 31.827 31.700 0.003 0.000 0.999 81 A N 1.722 124.543 122.820 0.002 0.000 2.477 81 A HA 0.272 4.592 4.320 -0.000 0.000 0.246 81 A C -1.110 176.472 177.584 -0.003 0.000 1.078 81 A CA -1.010 51.027 52.037 -0.001 0.000 0.770 81 A CB -0.435 18.565 19.000 -0.001 0.000 1.011 81 A HN -0.015 nan 8.150 nan 0.000 0.494 82 P HA -0.241 nan 4.420 nan 0.000 0.217 82 P C 1.338 178.633 177.300 -0.008 0.000 1.151 82 P CA 1.836 64.933 63.100 -0.006 0.000 0.849 82 P CB 0.035 31.731 31.700 -0.006 0.000 0.787 83 R N -1.206 119.289 120.500 -0.010 0.000 2.276 83 R HA 0.038 4.378 4.340 -0.000 0.000 0.203 83 R C -0.223 176.070 176.300 -0.012 0.000 1.017 83 R CA 0.636 56.728 56.100 -0.013 0.000 1.010 83 R CB -0.656 29.633 30.300 -0.019 0.000 0.900 83 R HN 0.103 nan 8.270 nan 0.000 0.469 84 D N 2.342 122.737 120.400 -0.008 0.000 2.374 84 D HA 0.058 4.698 4.640 -0.000 0.000 0.240 84 D C 0.546 176.843 176.300 -0.005 0.000 1.229 84 D CA -0.008 53.989 54.000 -0.006 0.000 0.895 84 D CB 1.824 42.623 40.800 -0.001 0.000 1.046 84 D HN 0.153 nan 8.370 nan 0.000 0.498 85 V N -0.020 119.891 119.914 -0.007 0.000 3.078 85 V HA 0.102 4.221 4.120 -0.000 0.000 0.344 85 V C 1.445 177.535 176.094 -0.007 0.000 1.409 85 V CA -0.378 61.918 62.300 -0.007 0.000 1.146 85 V CB 0.314 32.132 31.823 -0.008 0.000 1.126 85 V HN 0.196 nan 8.190 nan 0.000 0.513 86 T N 2.099 116.650 114.554 -0.005 0.000 2.720 86 T HA -0.053 4.296 4.350 -0.000 0.000 0.268 86 T C -0.295 174.400 174.700 -0.008 0.000 1.037 86 T CA 2.651 64.747 62.100 -0.006 0.000 1.144 86 T CB -0.822 68.045 68.868 -0.002 0.000 0.864 86 T HN 0.514 nan 8.240 nan 0.000 0.444 87 P HA 0.021 nan 4.420 nan 0.000 0.215 87 P C 1.370 178.663 177.300 -0.010 0.000 1.157 87 P CA 0.959 64.054 63.100 -0.008 0.000 0.859 87 P CB 0.009 31.707 31.700 -0.003 0.000 0.786 88 E N -0.327 119.868 120.200 -0.008 0.000 2.130 88 E HA -0.182 4.168 4.350 -0.000 0.000 0.196 88 E C 2.059 178.652 176.600 -0.011 0.000 0.998 88 E CA 1.742 58.137 56.400 -0.009 0.000 0.806 88 E CB -0.894 28.802 29.700 -0.007 0.000 0.738 88 E HN 0.144 nan 8.360 nan 0.000 0.459 89 A N -0.166 122.647 122.820 -0.012 0.000 1.930 89 A HA -0.099 4.221 4.320 -0.000 0.000 0.215 89 A C 2.300 179.874 177.584 -0.017 0.000 1.176 89 A CA 1.567 53.596 52.037 -0.013 0.000 0.632 89 A CB -0.635 18.358 19.000 -0.012 0.000 0.819 89 A HN 0.217 nan 8.150 nan 0.000 0.445 90 T N 0.356 114.898 114.554 -0.020 0.000 2.788 90 T HA -0.126 4.224 4.350 -0.000 0.000 0.268 90 T C 1.700 176.383 174.700 -0.029 0.000 1.044 90 T CA 1.631 63.714 62.100 -0.028 0.000 1.139 90 T CB -0.209 68.639 68.868 -0.033 0.000 0.867 90 T HN 0.634 nan 8.240 nan 0.000 0.454 91 E N 1.201 121.387 120.200 -0.023 0.000 2.072 91 E HA 0.022 4.372 4.350 -0.000 0.000 0.190 91 E C 2.653 179.242 176.600 -0.019 0.000 0.982 91 E CA 0.862 57.250 56.400 -0.021 0.000 0.803 91 E CB -0.227 29.464 29.700 -0.015 0.000 0.755 91 E HN 0.466 nan 8.360 nan 0.000 0.453 92 A N 1.612 124.423 122.820 -0.016 0.000 1.978 92 A HA -0.153 4.167 4.320 -0.000 0.000 0.220 92 A C 2.445 180.020 177.584 -0.016 0.000 1.170 92 A CA 1.765 53.794 52.037 -0.014 0.000 0.636 92 A CB -0.605 18.388 19.000 -0.012 0.000 0.810 92 A HN 0.237 nan 8.150 nan 0.000 0.448 93 V N -4.755 115.148 119.914 -0.019 0.000 3.650 93 V HA 0.216 4.336 4.120 -0.000 0.000 0.271 93 V C 0.685 176.765 176.094 -0.024 0.000 1.281 93 V CA -0.348 61.940 62.300 -0.020 0.000 1.120 93 V CB -1.357 30.454 31.823 -0.020 0.000 0.856 93 V HN 0.401 nan 8.190 nan 0.000 0.443 94 C N 2.243 121.526 119.300 -0.028 0.000 2.376 94 C HA 0.509 4.969 4.460 -0.000 0.000 0.335 94 C C 1.680 176.654 174.990 -0.027 0.000 1.229 94 C CA 0.059 59.057 59.018 -0.033 0.000 1.867 94 C CB 1.438 29.151 27.740 -0.045 0.000 2.319 94 C HN 0.753 nan 8.230 nan 0.000 0.515 95 E N 1.071 121.256 120.200 -0.026 0.000 2.452 95 E HA 0.115 4.465 4.350 -0.000 0.000 0.197 95 E C 0.161 176.749 176.600 -0.020 0.000 1.022 95 E CA 0.327 56.715 56.400 -0.020 0.000 0.890 95 E CB 0.616 30.305 29.700 -0.018 0.000 0.918 95 E HN 0.579 nan 8.360 nan 0.000 0.496 96 K N 0.905 121.290 120.400 -0.026 0.000 2.588 96 K HA 0.259 4.579 4.320 -0.000 0.000 0.250 96 K C -1.282 175.298 176.600 -0.033 0.000 0.972 96 K CA -0.629 55.644 56.287 -0.023 0.000 0.821 96 K CB 1.509 33.996 32.500 -0.022 0.000 1.249 96 K HN -0.067 nan 8.250 nan 0.000 0.442 97 M N 3.942 123.529 119.600 -0.022 0.000 2.409 97 M HA 0.420 4.900 4.480 -0.000 0.000 0.329 97 M C -0.311 175.987 176.300 -0.003 0.000 1.180 97 M CA -0.732 54.553 55.300 -0.025 0.000 1.053 97 M CB 0.825 33.417 32.600 -0.013 0.000 1.586 97 M HN 0.487 nan 8.290 nan 0.000 0.461 98 L N 4.303 125.526 121.223 0.001 0.000 2.387 98 L HA 0.273 4.613 4.340 -0.000 0.000 0.259 98 L C -1.319 175.640 176.870 0.148 0.000 1.050 98 L CA -1.332 53.563 54.840 0.091 0.000 0.922 98 L CB 0.975 43.111 42.059 0.129 0.000 1.280 98 L HN 0.458 nan 8.230 nan 0.000 0.449 99 P HA -0.184 nan 4.420 nan 0.000 0.218 99 P C 1.442 178.806 177.300 0.106 0.000 1.146 99 P CA 1.301 64.452 63.100 0.085 0.000 0.813 99 P CB 0.361 32.092 31.700 0.051 0.000 0.778 100 G N -1.083 107.794 108.800 0.129 0.000 2.448 100 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.219 100 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.219 100 G C 1.347 176.270 174.900 0.037 0.000 1.127 100 G CA 0.155 45.293 45.100 0.063 0.000 0.766 100 G HN 0.185 nan 8.290 nan 0.000 0.552 101 F N 1.298 121.247 119.950 -0.003 0.000 2.060 101 F HA 0.055 4.582 4.527 -0.001 0.000 0.295 101 F C 2.963 178.758 175.800 -0.008 0.000 1.120 101 F CA 1.231 59.228 58.000 -0.005 0.000 1.205 101 F CB -0.480 38.517 39.000 -0.005 0.000 0.986 101 F HN 0.183 nan 8.300 nan 0.000 0.470 102 G N -0.468 108.448 108.800 0.194 0.000 2.422 102 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.218 102 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.218 102 G C 1.440 176.370 174.900 0.051 0.000 1.146 102 G CA 0.933 46.092 45.100 0.098 0.000 0.769 102 G HN 0.365 nan 8.290 nan 0.000 0.547 103 E N -0.316 119.909 120.200 0.041 0.000 2.051 103 E HA -0.110 4.240 4.350 -0.000 0.000 0.192 103 E C 2.381 178.975 176.600 -0.009 0.000 0.991 103 E CA 0.904 57.311 56.400 0.012 0.000 0.799 103 E CB -0.199 29.505 29.700 0.006 0.000 0.748 103 E HN 0.359 nan 8.360 nan 0.000 0.449 104 L N 0.697 121.902 121.223 -0.030 0.000 2.056 104 L HA -0.112 4.227 4.340 -0.000 0.000 0.207 104 L C 2.211 179.059 176.870 -0.037 0.000 1.078 104 L CA 1.604 56.411 54.840 -0.055 0.000 0.749 104 L CB -0.258 41.733 42.059 -0.113 0.000 0.901 104 L HN 0.131 nan 8.230 nan 0.000 0.433 105 M N -1.076 118.514 119.600 -0.017 0.000 2.108 105 M HA -0.240 4.240 4.480 -0.000 0.000 0.261 105 M C 2.437 178.734 176.300 -0.005 0.000 1.066 105 M CA 1.778 57.075 55.300 -0.005 0.000 1.107 105 M CB -0.469 32.147 32.600 0.026 0.000 1.356 105 M HN 0.208 nan 8.290 nan 0.000 0.406 106 R N -0.100 120.400 120.500 0.001 0.000 2.075 106 R HA -0.173 4.167 4.340 -0.000 0.000 0.232 106 R C 2.272 178.568 176.300 -0.008 0.000 1.126 106 R CA 1.554 57.653 56.100 -0.001 0.000 0.963 106 R CB -0.424 29.878 30.300 0.004 0.000 0.858 106 R HN 0.501 nan 8.270 nan 0.000 0.435 107 Q N 0.963 120.755 119.800 -0.012 0.000 2.061 107 Q HA -0.148 4.192 4.340 -0.000 0.000 0.204 107 Q C 2.041 178.030 176.000 -0.019 0.000 0.984 107 Q CA 2.266 58.059 55.803 -0.017 0.000 0.846 107 Q CB 0.037 28.761 28.738 -0.023 0.000 0.902 107 Q HN 0.347 nan 8.270 nan 0.000 0.421 108 V N -2.194 117.706 119.914 -0.023 0.000 2.667 108 V HA -0.053 4.067 4.120 -0.000 0.000 0.252 108 V C 1.873 177.955 176.094 -0.019 0.000 1.065 108 V CA 1.717 64.003 62.300 -0.024 0.000 1.083 108 V CB -0.291 31.514 31.823 -0.031 0.000 0.692 108 V HN 0.189 nan 8.190 nan 0.000 0.468 109 S N 0.552 116.242 115.700 -0.017 0.000 2.496 109 S HA 0.142 4.611 4.470 -0.000 0.000 0.224 109 S C 1.641 176.235 174.600 -0.010 0.000 0.996 109 S CA 1.062 59.254 58.200 -0.014 0.000 0.927 109 S CB -0.028 63.165 63.200 -0.011 0.000 0.774 109 S HN 0.523 nan 8.310 nan 0.000 0.524 110 L N 2.501 123.718 121.223 -0.010 0.000 2.083 110 L HA -0.012 4.328 4.340 -0.000 0.000 0.209 110 L C 1.858 178.724 176.870 -0.008 0.000 1.083 110 L CA 1.740 56.575 54.840 -0.008 0.000 0.752 110 L CB -0.445 41.609 42.059 -0.008 0.000 0.899 110 L HN 0.100 nan 8.230 nan 0.000 0.433 111 K N -1.141 119.253 120.400 -0.010 0.000 2.152 111 K HA -0.234 4.086 4.320 -0.000 0.000 0.206 111 K C 2.075 178.670 176.600 -0.008 0.000 1.048 111 K CA 1.838 58.120 56.287 -0.009 0.000 0.933 111 K CB -0.089 32.404 32.500 -0.011 0.000 0.721 111 K HN 0.510 nan 8.250 nan 0.000 0.447 112 Q N 0.145 119.940 119.800 -0.008 0.000 2.462 112 Q HA 0.019 4.359 4.340 -0.000 0.000 0.224 112 Q C -0.079 175.917 176.000 -0.006 0.000 0.911 112 Q CA 0.141 55.940 55.803 -0.007 0.000 0.925 112 Q CB 1.177 29.910 28.738 -0.008 0.000 1.063 112 Q HN 0.163 nan 8.270 nan 0.000 0.572 113 V N -1.066 118.845 119.914 -0.006 0.000 2.326 113 V HA 0.420 4.540 4.120 -0.000 0.000 0.281 113 V C -2.559 173.533 176.094 -0.003 0.000 1.015 113 V CA -1.916 60.381 62.300 -0.004 0.000 0.823 113 V CB 1.497 33.318 31.823 -0.003 0.000 1.009 113 V HN 0.003 nan 8.190 nan 0.000 0.436 114 P HA -0.094 nan 4.420 nan 0.000 0.218 114 P C 1.409 178.709 177.300 -0.001 0.000 1.148 114 P CA 2.033 65.132 63.100 -0.002 0.000 0.822 114 P CB 0.020 31.719 31.700 -0.001 0.000 0.784 115 T N -4.041 110.513 114.554 0.000 0.000 3.380 115 T HA 0.328 4.678 4.350 -0.000 0.000 0.250 115 T C 1.504 176.206 174.700 0.002 0.000 1.082 115 T CA 0.345 62.446 62.100 0.002 0.000 0.968 115 T CB -0.738 68.132 68.868 0.003 0.000 1.027 115 T HN -0.028 nan 8.240 nan 0.000 0.575 116 A N 2.238 125.058 122.820 0.000 0.000 2.067 116 A HA 0.146 4.465 4.320 -0.000 0.000 0.219 116 A C 2.178 179.763 177.584 0.002 0.000 1.158 116 A CA 1.041 53.078 52.037 0.000 0.000 0.661 116 A CB -0.777 18.221 19.000 -0.002 0.000 0.801 116 A HN 0.877 nan 8.150 nan 0.000 0.452 117 I N -3.354 117.217 120.570 0.002 0.000 3.176 117 I HA 0.015 4.184 4.170 -0.000 0.000 0.275 117 I C 1.310 177.429 176.117 0.004 0.000 1.298 117 I CA 0.734 62.035 61.300 0.002 0.000 1.445 117 I CB -0.205 37.796 38.000 0.001 0.000 1.075 117 I HN 0.147 nan 8.210 nan 0.000 0.482 118 L N 0.463 121.688 121.223 0.004 0.000 2.509 118 L HA 0.150 4.490 4.340 -0.000 0.000 0.222 118 L C 1.412 178.285 176.870 0.006 0.000 1.123 118 L CA 0.012 54.855 54.840 0.005 0.000 0.856 118 L CB -0.260 41.802 42.059 0.005 0.000 0.985 118 L HN 0.229 nan 8.230 nan 0.000 0.456 119 S N 0.668 116.372 115.700 0.007 0.000 2.549 119 S HA 0.185 4.654 4.470 -0.000 0.000 0.279 119 S C 0.910 175.516 174.600 0.010 0.000 1.321 119 S CA -0.330 57.875 58.200 0.008 0.000 1.054 119 S CB 0.513 63.718 63.200 0.009 0.000 0.899 119 S HN 0.285 nan 8.310 nan 0.000 0.497 120 R N 2.593 123.099 120.500 0.010 0.000 2.633 120 R HA 0.168 4.508 4.340 -0.000 0.000 0.348 120 R C -0.013 176.294 176.300 0.012 0.000 1.100 120 R CA -0.214 55.892 56.100 0.010 0.000 1.068 120 R CB 0.364 30.668 30.300 0.006 0.000 1.351 120 R HN 0.678 nan 8.270 nan 0.000 0.575 121 Q N 0.685 120.495 119.800 0.016 0.000 2.386 121 Q HA 0.051 4.390 4.340 -0.000 0.000 0.282 121 Q C 0.290 176.306 176.000 0.027 0.000 1.050 121 Q CA 0.837 56.651 55.803 0.019 0.000 0.918 121 Q CB 1.046 29.800 28.738 0.027 0.000 1.266 121 Q HN -0.025 nan 8.270 nan 0.000 0.423 122 T N -0.769 113.796 114.554 0.018 0.000 2.647 122 T HA 0.799 5.148 4.350 -0.000 0.000 0.295 122 T C -2.002 172.683 174.700 -0.026 0.000 1.126 122 T CA -0.110 62.000 62.100 0.017 0.000 1.040 122 T CB 1.644 70.513 68.868 0.002 0.000 1.472 122 T HN 0.693 nan 8.240 nan 0.000 0.500 123 A N -0.369 122.404 122.820 -0.077 0.000 2.594 123 A HA 0.912 5.231 4.320 -0.000 0.000 0.295 123 A C -0.250 177.215 177.584 -0.198 0.000 1.071 123 A CA -0.040 51.857 52.037 -0.234 0.000 0.685 123 A CB 1.446 20.091 19.000 -0.591 0.000 1.285 123 A HN 1.399 nan 8.150 nan 0.000 0.405 124 G N -0.469 108.206 108.800 -0.209 0.000 2.721 124 G HA2 0.643 4.603 3.960 -0.000 0.000 0.296 124 G HA3 0.643 4.603 3.960 -0.000 0.000 0.296 124 G C -1.578 173.236 174.900 -0.142 0.000 1.383 124 G CA -0.570 44.445 45.100 -0.140 0.000 0.788 124 G HN 0.781 nan 8.290 nan 0.000 0.500 125 I N 0.186 120.699 120.570 -0.095 0.000 2.465 125 I HA 0.565 4.735 4.170 -0.000 0.000 0.291 125 I C -0.217 175.867 176.117 -0.056 0.000 1.014 125 I CA -0.772 60.480 61.300 -0.080 0.000 1.093 125 I CB 2.421 40.381 38.000 -0.067 0.000 1.267 125 I HN 0.353 nan 8.210 nan 0.000 0.431 126 R N 4.512 124.982 120.500 -0.051 0.000 2.473 126 R HA 0.548 4.887 4.340 -0.000 0.000 0.303 126 R C 0.376 176.658 176.300 -0.030 0.000 1.002 126 R CA 0.260 56.338 56.100 -0.036 0.000 0.884 126 R CB 1.390 31.670 30.300 -0.034 0.000 1.173 126 R HN 0.925 nan 8.270 nan 0.000 0.464 127 G N 2.366 111.151 108.800 -0.025 0.000 2.622 127 G HA2 -0.407 3.553 3.960 -0.000 0.000 0.307 127 G HA3 -0.407 3.553 3.960 -0.000 0.000 0.307 127 G C 0.202 175.088 174.900 -0.023 0.000 1.226 127 G CA 0.558 45.646 45.100 -0.020 0.000 0.997 127 G HN 0.864 nan 8.290 nan 0.000 0.551 128 S N -1.005 114.684 115.700 -0.019 0.000 2.552 128 S HA 0.494 4.964 4.470 -0.000 0.000 0.246 128 S C 0.196 174.782 174.600 -0.023 0.000 1.019 128 S CA 0.551 58.739 58.200 -0.020 0.000 1.045 128 S CB -0.084 63.110 63.200 -0.010 0.000 0.784 128 S HN 1.572 nan 8.310 nan 0.000 0.453 129 C N 1.754 121.036 119.300 -0.031 0.000 2.441 129 C HA 0.763 5.223 4.460 -0.000 0.000 0.318 129 C C -0.632 174.323 174.990 -0.059 0.000 1.222 129 C CA -0.987 58.010 59.018 -0.036 0.000 1.474 129 C CB 0.684 28.408 27.740 -0.026 0.000 2.125 129 C HN 0.720 nan 8.230 nan 0.000 0.479 130 L N 7.507 128.686 121.223 -0.072 0.000 2.264 130 L HA 0.667 5.006 4.340 -0.000 0.000 0.289 130 L C -0.546 176.248 176.870 -0.127 0.000 1.044 130 L CA 0.119 54.886 54.840 -0.121 0.000 0.807 130 L CB 0.643 42.623 42.059 -0.130 0.000 1.192 130 L HN 0.629 nan 8.230 nan 0.000 0.425 131 I N 5.927 126.407 120.570 -0.151 0.000 2.336 131 I HA 0.463 4.632 4.170 -0.000 0.000 0.292 131 I C -0.760 175.248 176.117 -0.181 0.000 0.991 131 I CA -0.716 60.509 61.300 -0.125 0.000 1.227 131 I CB 1.635 39.581 38.000 -0.090 0.000 1.366 131 I HN 0.275 nan 8.210 nan 0.000 0.466 132 V N 5.615 125.449 119.914 -0.133 0.000 2.588 132 V HA 0.336 4.456 4.120 -0.000 0.000 0.304 132 V C -0.407 175.661 176.094 -0.043 0.000 1.042 132 V CA -0.927 61.299 62.300 -0.124 0.000 0.877 132 V CB 1.972 33.740 31.823 -0.091 0.000 0.996 132 V HN 0.614 nan 8.190 nan 0.000 0.425 133 N N 5.125 123.811 118.700 -0.024 0.000 2.406 133 N HA 0.507 5.247 4.740 -0.000 0.000 0.251 133 N C -0.630 174.889 175.510 0.014 0.000 1.069 133 N CA -0.120 52.928 53.050 -0.003 0.000 0.947 133 N CB 1.513 40.000 38.487 -0.001 0.000 1.111 133 N HN 0.542 nan 8.380 nan 0.000 0.497 134 L N 3.312 124.541 121.223 0.009 0.000 2.387 134 L HA 0.561 4.901 4.340 -0.000 0.000 0.266 134 L C -1.648 175.225 176.870 0.004 0.000 1.059 134 L CA -1.794 53.049 54.840 0.005 0.000 0.801 134 L CB 1.333 43.387 42.059 -0.008 0.000 1.223 134 L HN 0.253 nan 8.230 nan 0.000 0.456 135 P HA 0.079 nan 4.420 nan 0.000 0.293 135 P C -0.033 177.271 177.300 0.006 0.000 1.298 135 P CA -0.182 62.919 63.100 0.001 0.000 0.757 135 P CB 0.796 32.493 31.700 -0.006 0.000 1.262 136 G N -0.614 108.193 108.800 0.012 0.000 2.599 136 G HA2 0.024 3.984 3.960 -0.000 0.000 0.210 136 G HA3 0.024 3.984 3.960 -0.000 0.000 0.210 136 G C 0.266 175.172 174.900 0.009 0.000 1.177 136 G CA -0.044 45.069 45.100 0.022 0.000 0.835 136 G HN 0.364 nan 8.290 nan 0.000 0.575 137 K N 1.620 122.021 120.400 0.002 0.000 2.416 137 K HA 0.135 4.455 4.320 -0.000 0.000 0.283 137 K C -1.802 174.788 176.600 -0.016 0.000 1.037 137 K CA -1.254 55.028 56.287 -0.008 0.000 0.995 137 K CB 1.640 34.135 32.500 -0.008 0.000 0.938 137 K HN -0.032 nan 8.250 nan 0.000 0.475 138 P HA -0.259 nan 4.420 nan 0.000 0.217 138 P C 1.230 178.513 177.300 -0.029 0.000 1.151 138 P CA 1.333 64.419 63.100 -0.023 0.000 0.849 138 P CB 0.208 31.899 31.700 -0.015 0.000 0.787 139 Q N -1.025 118.762 119.800 -0.022 0.000 2.297 139 Q HA -0.069 4.270 4.340 -0.000 0.000 0.204 139 Q C 1.656 177.639 176.000 -0.028 0.000 0.962 139 Q CA 1.297 57.088 55.803 -0.021 0.000 0.879 139 Q CB -0.170 28.559 28.738 -0.014 0.000 0.947 139 Q HN 0.143 nan 8.270 nan 0.000 0.462 140 S N -0.362 115.320 115.700 -0.030 0.000 2.470 140 S HA 0.122 4.591 4.470 -0.000 0.000 0.222 140 S C 1.626 176.196 174.600 -0.051 0.000 1.024 140 S CA 0.119 58.300 58.200 -0.032 0.000 0.931 140 S CB 0.165 63.353 63.200 -0.020 0.000 0.791 140 S HN 0.360 nan 8.310 nan 0.000 0.513 141 I N 1.573 122.106 120.570 -0.062 0.000 2.500 141 I HA -0.082 4.088 4.170 -0.000 0.000 0.252 141 I C 2.472 178.482 176.117 -0.178 0.000 1.142 141 I CA 0.967 62.208 61.300 -0.097 0.000 1.451 141 I CB -0.181 37.770 38.000 -0.082 0.000 1.093 141 I HN 0.197 nan 8.210 nan 0.000 0.430 142 K N 1.216 121.521 120.400 -0.159 0.000 2.057 142 K HA -0.120 4.200 4.320 -0.000 0.000 0.206 142 K C 2.122 178.622 176.600 -0.166 0.000 1.050 142 K CA 1.224 57.384 56.287 -0.210 0.000 0.935 142 K CB 0.120 32.572 32.500 -0.080 0.000 0.715 142 K HN 0.094 nan 8.250 nan 0.000 0.439 143 V N 1.110 120.968 119.914 -0.093 0.000 2.261 143 V HA -0.333 3.787 4.120 -0.000 0.000 0.246 143 V C 2.540 178.591 176.094 -0.072 0.000 1.047 143 V CA 1.804 64.067 62.300 -0.061 0.000 1.015 143 V CB -0.576 31.223 31.823 -0.040 0.000 0.642 143 V HN 0.486 nan 8.190 nan 0.000 0.446 144 C N -0.307 118.947 119.300 -0.078 0.000 2.411 144 C HA -0.128 4.332 4.460 -0.000 0.000 0.279 144 C C 2.635 177.577 174.990 -0.080 0.000 1.288 144 C CA 0.871 59.852 59.018 -0.062 0.000 1.764 144 C CB -1.215 26.500 27.740 -0.042 0.000 1.974 144 C HN 0.525 nan 8.230 nan 0.000 0.498 145 L N 0.205 121.325 121.223 -0.172 0.000 2.240 145 L HA -0.062 4.278 4.340 -0.000 0.000 0.211 145 L C 2.007 178.832 176.870 -0.075 0.000 1.106 145 L CA 1.178 55.880 54.840 -0.229 0.000 0.793 145 L CB -0.531 41.094 42.059 -0.723 0.000 0.927 145 L HN 0.344 nan 8.230 nan 0.000 0.446 146 D N -0.063 120.308 120.400 -0.049 0.000 2.317 146 D HA -0.029 4.611 4.640 -0.000 0.000 0.211 146 D C 1.939 178.251 176.300 0.020 0.000 0.966 146 D CA 1.016 55.054 54.000 0.063 0.000 0.876 146 D CB 0.451 41.284 40.800 0.056 0.000 0.927 146 D HN 0.304 nan 8.370 nan 0.000 0.519 147 A N 0.584 123.391 122.820 -0.022 0.000 1.901 147 A HA -0.005 4.315 4.320 -0.000 0.000 0.210 147 A C 2.238 179.774 177.584 -0.081 0.000 1.208 147 A CA 0.909 52.916 52.037 -0.050 0.000 0.644 147 A CB -0.286 18.676 19.000 -0.062 0.000 0.863 147 A HN 0.176 nan 8.150 nan 0.000 0.454 148 V N -3.504 116.365 119.914 -0.075 0.000 3.354 148 V HA 0.042 4.162 4.120 -0.000 0.000 0.258 148 V C 2.125 178.221 176.094 0.003 0.000 1.159 148 V CA 1.539 63.762 62.300 -0.128 0.000 1.125 148 V CB -0.468 31.298 31.823 -0.096 0.000 0.774 148 V HN 0.303 nan 8.190 nan 0.000 0.464 149 M N 2.176 121.814 119.600 0.063 0.000 2.108 149 M HA 0.071 4.551 4.480 -0.000 0.000 0.261 149 M C -0.409 175.942 176.300 0.085 0.000 1.066 149 M CA 1.736 57.104 55.300 0.113 0.000 1.107 149 M CB -1.690 31.027 32.600 0.195 0.000 1.356 149 M HN 0.265 nan 8.290 nan 0.000 0.406 150 P HA -0.052 nan 4.420 nan 0.000 0.223 150 P C 0.364 177.724 177.300 0.100 0.000 1.144 150 P CA 1.763 64.904 63.100 0.069 0.000 0.783 150 P CB -0.153 31.574 31.700 0.045 0.000 0.771 151 A N -2.154 120.713 122.820 0.078 0.000 2.382 151 A HA 0.184 4.504 4.320 -0.000 0.000 0.228 151 A C 1.810 179.508 177.584 0.189 0.000 1.217 151 A CA -0.091 52.024 52.037 0.130 0.000 0.923 151 A CB -0.714 18.299 19.000 0.021 0.000 0.979 151 A HN 0.040 nan 8.150 nan 0.000 0.515 152 I N 0.483 121.157 120.570 0.174 0.000 2.252 152 I HA -0.115 4.055 4.170 -0.000 0.000 0.245 152 I C -0.697 175.477 176.117 0.094 0.000 1.102 152 I CA 1.116 62.526 61.300 0.184 0.000 1.385 152 I CB -1.013 37.082 38.000 0.159 0.000 1.064 152 I HN 0.159 nan 8.210 nan 0.000 0.414 153 P HA -0.233 nan 4.420 nan 0.000 0.214 153 P C 1.630 178.952 177.300 0.038 0.000 1.163 153 P CA 1.526 64.616 63.100 -0.017 0.000 0.883 153 P CB -0.171 31.488 31.700 -0.067 0.000 0.788 154 Y N -0.173 120.116 120.300 -0.019 0.000 2.224 154 Y HA -0.239 4.310 4.550 -0.000 0.000 0.289 154 Y C 2.470 178.390 175.900 0.034 0.000 1.146 154 Y CA 0.801 58.904 58.100 0.005 0.000 1.182 154 Y CB -1.267 37.216 38.460 0.038 0.000 0.983 154 Y HN 0.012 nan 8.280 nan 0.000 0.524 155 C N 0.426 119.710 119.300 -0.025 0.000 2.413 155 C HA -0.218 4.242 4.460 -0.000 0.000 0.276 155 C C 2.712 177.627 174.990 -0.125 0.000 1.236 155 C CA 1.632 60.594 59.018 -0.095 0.000 1.735 155 C CB -1.539 26.253 27.740 0.088 0.000 2.031 155 C HN 0.632 nan 8.230 nan 0.000 0.474 156 I N 0.828 121.358 120.570 -0.066 0.000 2.286 156 I HA -0.160 4.009 4.170 -0.000 0.000 0.248 156 I C 2.124 178.195 176.117 -0.075 0.000 1.115 156 I CA 1.965 63.228 61.300 -0.061 0.000 1.392 156 I CB -0.721 37.254 38.000 -0.042 0.000 1.065 156 I HN 0.341 nan 8.210 nan 0.000 0.418 157 D N 1.298 121.643 120.400 -0.092 0.000 2.103 157 D HA -0.178 4.462 4.640 -0.000 0.000 0.190 157 D C 2.297 178.523 176.300 -0.124 0.000 0.997 157 D CA 1.344 55.305 54.000 -0.064 0.000 0.833 157 D CB -0.382 40.418 40.800 -0.001 0.000 0.961 157 D HN 0.237 nan 8.370 nan 0.000 0.447 158 L N 0.585 121.637 121.223 -0.285 0.000 2.187 158 L HA -0.117 4.223 4.340 -0.000 0.000 0.213 158 L C 2.134 178.929 176.870 -0.124 0.000 1.100 158 L CA 0.800 55.492 54.840 -0.247 0.000 0.765 158 L CB -0.618 41.218 42.059 -0.372 0.000 0.904 158 L HN 0.233 nan 8.230 nan 0.000 0.437 159 I N -3.359 117.150 120.570 -0.103 0.000 3.875 159 I HA 0.342 4.512 4.170 -0.000 0.000 0.329 159 I C 1.035 177.129 176.117 -0.038 0.000 1.295 159 I CA 0.376 61.639 61.300 -0.062 0.000 1.129 159 I CB -0.258 37.707 38.000 -0.059 0.000 1.008 159 I HN 0.179 nan 8.210 nan 0.000 0.413 160 G N 1.509 110.290 108.800 -0.033 0.000 2.291 160 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.271 160 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.271 160 G C 0.230 175.131 174.900 0.001 0.000 1.099 160 G CA -0.108 44.987 45.100 -0.008 0.000 0.919 160 G HN 0.867 nan 8.290 nan 0.000 0.496 161 G N -0.896 107.905 108.800 0.000 0.000 2.601 161 G HA2 0.909 4.869 3.960 -0.000 0.000 0.317 161 G HA3 0.909 4.869 3.960 -0.000 0.000 0.317 161 G C 0.525 175.447 174.900 0.037 0.000 1.246 161 G CA 0.112 45.218 45.100 0.010 0.000 1.012 161 G HN 1.626 nan 8.290 nan 0.000 0.494 162 A N -0.897 121.950 122.820 0.045 0.000 2.483 162 A HA 0.365 4.685 4.320 -0.000 0.000 0.238 162 A C -0.392 177.250 177.584 0.097 0.000 1.070 162 A CA -0.190 51.896 52.037 0.082 0.000 0.770 162 A CB -0.101 18.947 19.000 0.081 0.000 1.008 162 A HN 0.790 nan 8.150 nan 0.000 0.497 163 Y N 2.283 122.602 120.300 0.031 0.000 2.537 163 Y HA 0.437 4.987 4.550 -0.000 0.000 0.339 163 Y C -0.239 175.683 175.900 0.035 0.000 1.066 163 Y CA 0.184 58.304 58.100 0.033 0.000 1.357 163 Y CB 0.056 38.535 38.460 0.032 0.000 1.175 163 Y HN 0.451 nan 8.280 nan 0.000 0.525 164 I N 6.584 126.895 120.570 -0.432 0.000 2.418 164 I HA 0.262 4.432 4.170 -0.000 0.000 0.287 164 I C -0.956 174.888 176.117 -0.455 0.000 1.008 164 I CA -0.703 60.420 61.300 -0.294 0.000 1.104 164 I CB 1.734 39.619 38.000 -0.193 0.000 1.264 164 I HN 0.559 nan 8.210 nan 0.000 0.438 165 D N 3.802 124.058 120.400 -0.240 0.000 2.490 165 D HA 0.675 5.315 4.640 -0.000 0.000 0.232 165 D C -0.759 175.508 176.300 -0.054 0.000 1.053 165 D CA -0.038 53.874 54.000 -0.146 0.000 0.914 165 D CB 2.126 42.956 40.800 0.051 0.000 1.431 165 D HN 0.587 nan 8.370 nan 0.000 0.483 166 T N -0.943 113.586 114.554 -0.041 0.000 2.916 166 T HA 0.379 4.729 4.350 -0.000 0.000 0.292 166 T C -0.505 174.186 174.700 -0.015 0.000 1.064 166 T CA -1.032 61.045 62.100 -0.039 0.000 1.011 166 T CB 1.373 70.201 68.868 -0.066 0.000 1.152 166 T HN 0.247 nan 8.240 nan 0.000 0.510 167 D N 1.715 122.102 120.400 -0.023 0.000 2.382 167 D HA 0.162 4.802 4.640 -0.000 0.000 0.259 167 D C -1.486 174.806 176.300 -0.013 0.000 1.224 167 D CA -1.706 52.287 54.000 -0.012 0.000 0.894 167 D CB 1.355 42.144 40.800 -0.019 0.000 1.127 167 D HN 0.185 nan 8.370 nan 0.000 0.487 168 P HA -0.120 nan 4.420 nan 0.000 0.220 168 P C 0.837 178.139 177.300 0.002 0.000 1.144 168 P CA 0.794 63.897 63.100 0.005 0.000 0.800 168 P CB 0.321 32.027 31.700 0.010 0.000 0.772 169 N N -1.129 117.569 118.700 -0.003 0.000 2.250 169 N HA -0.049 4.691 4.740 -0.000 0.000 0.181 169 N C 1.487 176.991 175.510 -0.010 0.000 1.017 169 N CA 0.957 54.005 53.050 -0.004 0.000 0.866 169 N CB -0.106 38.378 38.487 -0.005 0.000 0.985 169 N HN 0.222 nan 8.380 nan 0.000 0.429 170 K N 0.593 120.977 120.400 -0.026 0.000 2.020 170 K HA 0.118 4.438 4.320 -0.000 0.000 0.206 170 K C 0.528 177.107 176.600 -0.035 0.000 1.038 170 K CA 0.417 56.676 56.287 -0.047 0.000 0.947 170 K CB -0.125 32.316 32.500 -0.099 0.000 0.744 170 K HN -0.022 nan 8.250 nan 0.000 0.442 171 V N 1.404 121.295 119.914 -0.038 0.000 2.851 171 V HA 0.274 4.393 4.120 -0.000 0.000 0.307 171 V C -1.746 174.351 176.094 0.005 0.000 1.129 171 V CA -0.974 61.323 62.300 -0.005 0.000 0.932 171 V CB 2.100 33.920 31.823 -0.004 0.000 1.024 171 V HN 0.149 nan 8.190 nan 0.000 0.426 172 K N 5.177 125.594 120.400 0.028 0.000 2.266 172 K HA 0.731 5.050 4.320 -0.000 0.000 0.274 172 K C -0.017 176.622 176.600 0.065 0.000 1.090 172 K CA 0.037 56.350 56.287 0.042 0.000 0.925 172 K CB 1.058 33.592 32.500 0.056 0.000 1.225 172 K HN 0.920 nan 8.250 nan 0.000 0.458 173 A N 5.461 128.307 122.820 0.043 0.000 2.457 173 A HA 0.145 4.464 4.320 -0.000 0.000 0.298 173 A C -0.510 177.116 177.584 0.069 0.000 1.288 173 A CA -0.397 51.671 52.037 0.052 0.000 0.956 173 A CB -0.563 18.435 19.000 -0.003 0.000 1.135 173 A HN 0.804 nan 8.150 nan 0.000 0.535 174 F N 3.445 123.378 119.950 -0.029 0.000 2.543 174 F HA 0.306 4.833 4.527 -0.000 0.000 0.375 174 F C 0.812 176.538 175.800 -0.122 0.000 1.075 174 F CA 0.632 58.593 58.000 -0.064 0.000 1.225 174 F CB 0.395 39.356 39.000 -0.065 0.000 1.099 174 F HN 0.521 nan 8.300 nan 0.000 0.561 175 R N 6.817 126.812 120.500 -0.841 0.000 2.468 175 R HA 0.301 4.640 4.340 -0.000 0.000 0.302 175 R C -2.540 173.172 176.300 -0.980 0.000 1.041 175 R CA -1.838 53.796 56.100 -0.777 0.000 0.899 175 R CB 1.344 31.442 30.300 -0.338 0.000 1.167 175 R HN 0.457 nan 8.270 nan 0.000 0.483 176 P HA -0.023 nan 4.420 nan 0.000 0.265 176 P C -0.830 176.260 177.300 -0.351 0.000 1.193 176 P CA 0.226 62.971 63.100 -0.591 0.000 0.765 176 P CB 0.662 32.149 31.700 -0.356 0.000 0.823 177 K N 2.158 122.420 120.400 -0.229 0.000 2.385 177 K HA 0.460 4.780 4.320 -0.000 0.000 0.248 177 K C -0.380 176.179 176.600 -0.068 0.000 0.955 177 K CA -0.934 55.275 56.287 -0.130 0.000 0.816 177 K CB 1.670 34.094 32.500 -0.126 0.000 1.250 177 K HN 0.094 nan 8.250 nan 0.000 0.434 178 K N 0.000 120.376 120.400 -0.039 0.000 2.780 178 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 178 K CA 0.000 56.276 56.287 -0.018 0.000 0.838 178 K CB 0.000 32.496 32.500 -0.006 0.000 1.064 178 K HN 0.000 nan 8.250 nan 0.000 0.543