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 3fq3_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIDAISIGS NPPEDVNVII EVPVGGQPIK YEMDKKAGAL IVDRFLYTPM DATA SEQUENCE TYPGNYGFVP HTLSEDGDPI DVLVCNTRPL IPGCVINVRP IGVLVMEDNS DATA SEQUENCE GKDEKIIAVP SPHLTRRYEK IHDYTDMPEI TLKQIAHFFE HYKDLEPGKW DATA SEQUENCE VKIGDWGDED YARKFIVEAI ERAK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.316 176.300 0.027 0.000 1.140 1 M CA 0.000 55.309 55.300 0.016 0.000 0.988 1 M CB 0.000 32.605 32.600 0.009 0.000 1.302 2 N N 3.723 122.439 118.700 0.027 0.000 2.439 2 N HA 0.336 5.075 4.740 -0.001 0.000 0.243 2 N C 0.495 176.038 175.510 0.056 0.000 1.088 2 N CA -0.542 52.531 53.050 0.039 0.000 0.940 2 N CB 0.588 39.095 38.487 0.032 0.000 1.180 2 N HN 0.792 nan 8.380 nan 0.000 0.505 3 I N 1.567 122.181 120.570 0.074 0.000 2.335 3 I HA -0.198 3.971 4.170 -0.001 0.000 0.251 3 I C 1.111 177.353 176.117 0.208 0.000 1.129 3 I CA 0.987 62.343 61.300 0.094 0.000 1.402 3 I CB -0.692 37.362 38.000 0.091 0.000 1.069 3 I HN 0.542 nan 8.210 nan 0.000 0.424 4 D N 1.207 121.723 120.400 0.194 0.000 2.264 4 D HA -0.056 4.583 4.640 -0.001 0.000 0.208 4 D C 2.129 178.485 176.300 0.094 0.000 0.966 4 D CA 1.206 55.304 54.000 0.163 0.000 0.864 4 D CB 0.164 41.001 40.800 0.061 0.000 0.933 4 D HN 0.347 nan 8.370 nan 0.000 0.499 5 A N 0.178 123.047 122.820 0.082 0.000 2.167 5 A HA 0.056 4.375 4.320 -0.001 0.000 0.214 5 A C 1.145 178.765 177.584 0.061 0.000 1.151 5 A CA 0.062 52.128 52.037 0.048 0.000 0.735 5 A CB -0.123 18.895 19.000 0.030 0.000 0.802 5 A HN 0.126 nan 8.150 nan 0.000 0.467 6 I N 1.702 122.339 120.570 0.112 0.000 2.315 6 I HA 0.161 4.331 4.170 -0.001 0.000 0.291 6 I C 0.634 176.845 176.117 0.157 0.000 1.006 6 I CA -0.412 60.938 61.300 0.084 0.000 1.265 6 I CB 1.594 39.604 38.000 0.017 0.000 1.387 6 I HN 0.254 nan 8.210 nan 0.000 0.475 7 S N 5.718 121.469 115.700 0.086 0.000 2.603 7 S HA 0.351 4.820 4.470 -0.001 0.000 0.268 7 S C 1.184 175.850 174.600 0.110 0.000 1.317 7 S CA -0.651 57.607 58.200 0.097 0.000 1.012 7 S CB 1.158 64.378 63.200 0.034 0.000 0.926 7 S HN 0.561 nan 8.310 nan 0.000 0.539 8 I N 1.531 122.182 120.570 0.135 0.000 2.335 8 I HA 0.093 4.262 4.170 -0.001 0.000 0.251 8 I C 1.497 177.630 176.117 0.028 0.000 1.129 8 I CA 1.413 62.762 61.300 0.081 0.000 1.402 8 I CB -0.840 37.206 38.000 0.076 0.000 1.069 8 I HN 0.964 nan 8.210 nan 0.000 0.424 9 G N -1.721 107.094 108.800 0.025 0.000 2.316 9 G HA2 0.148 4.107 3.960 -0.001 0.000 0.296 9 G HA3 0.148 4.107 3.960 -0.001 0.000 0.296 9 G C -0.029 174.875 174.900 0.007 0.000 1.399 9 G CA -0.053 45.055 45.100 0.014 0.000 0.833 9 G HN -0.149 nan 8.290 nan 0.000 0.565 10 S N -0.102 115.599 115.700 0.001 0.000 2.345 10 S HA 0.049 4.518 4.470 -0.001 0.000 0.219 10 S C 0.901 175.497 174.600 -0.008 0.000 1.031 10 S CA 0.960 59.153 58.200 -0.013 0.000 0.984 10 S CB -0.099 63.081 63.200 -0.033 0.000 0.874 10 S HN 0.541 nan 8.310 nan 0.000 0.451 11 N N 1.423 120.122 118.700 -0.000 0.000 2.703 11 N HA 0.279 5.019 4.740 -0.001 0.000 0.283 11 N C -3.216 172.301 175.510 0.011 0.000 1.851 11 N CA -0.922 52.130 53.050 0.003 0.000 0.826 11 N CB 1.273 39.762 38.487 0.003 0.000 1.239 11 N HN 0.214 nan 8.380 nan 0.000 0.495 12 P HA 0.119 nan 4.420 nan 0.000 0.266 12 P C -1.749 175.560 177.300 0.014 0.000 1.195 12 P CA -0.611 62.498 63.100 0.016 0.000 0.768 12 P CB 0.509 32.217 31.700 0.013 0.000 0.838 13 P HA 0.144 nan 4.420 nan 0.000 0.258 13 P C 0.787 178.112 177.300 0.040 0.000 1.416 13 P CA 0.233 63.351 63.100 0.029 0.000 0.927 13 P CB 0.525 32.244 31.700 0.030 0.000 1.444 14 E N 1.560 121.783 120.200 0.038 0.000 2.216 14 E HA -0.049 4.300 4.350 -0.001 0.000 0.192 14 E C 0.516 177.150 176.600 0.055 0.000 0.988 14 E CA 0.737 57.167 56.400 0.050 0.000 0.834 14 E CB -0.002 29.724 29.700 0.044 0.000 0.772 14 E HN 0.427 nan 8.360 nan 0.000 0.479 15 D N -1.025 119.402 120.400 0.045 0.000 2.645 15 D HA 0.357 4.997 4.640 -0.001 0.000 0.228 15 D C -0.502 175.817 176.300 0.030 0.000 1.148 15 D CA -0.870 53.157 54.000 0.045 0.000 0.860 15 D CB 2.037 42.872 40.800 0.058 0.000 1.548 15 D HN -0.072 nan 8.370 nan 0.000 0.460 16 V N -1.541 118.385 119.914 0.021 0.000 3.078 16 V HA 0.603 4.722 4.120 -0.001 0.000 0.311 16 V C -0.810 175.273 176.094 -0.019 0.000 1.138 16 V CA -1.080 61.222 62.300 0.003 0.000 1.007 16 V CB 1.846 33.668 31.823 -0.001 0.000 1.045 16 V HN 0.562 nan 8.190 nan 0.000 0.432 17 N N 1.129 119.805 118.700 -0.040 0.000 2.455 17 N HA 0.607 5.346 4.740 -0.001 0.000 0.280 17 N C -0.820 174.600 175.510 -0.150 0.000 1.055 17 N CA -0.173 52.831 53.050 -0.077 0.000 0.961 17 N CB 1.898 40.343 38.487 -0.069 0.000 1.121 17 N HN 0.672 nan 8.380 nan 0.000 0.476 18 V N 3.635 123.443 119.914 -0.176 0.000 2.417 18 V HA 0.420 4.539 4.120 -0.001 0.000 0.291 18 V C 0.509 176.407 176.094 -0.325 0.000 1.024 18 V CA -0.754 61.389 62.300 -0.263 0.000 0.861 18 V CB 1.344 33.052 31.823 -0.192 0.000 0.985 18 V HN 0.476 nan 8.190 nan 0.000 0.436 19 I N 5.753 125.994 120.570 -0.548 0.000 2.337 19 I HA 0.267 4.437 4.170 -0.001 0.000 0.291 19 I C -0.137 175.759 176.117 -0.369 0.000 1.046 19 I CA -0.254 60.740 61.300 -0.509 0.000 1.324 19 I CB 0.810 38.346 38.000 -0.772 0.000 1.409 19 I HN 0.358 nan 8.210 nan 0.000 0.494 20 I N 6.958 127.403 120.570 -0.208 0.000 2.441 20 I HA 0.091 4.261 4.170 -0.001 0.000 0.287 20 I C 1.125 177.189 176.117 -0.088 0.000 1.049 20 I CA 0.450 61.665 61.300 -0.141 0.000 1.381 20 I CB 0.914 38.842 38.000 -0.119 0.000 1.409 20 I HN 0.729 nan 8.210 nan 0.000 0.523 21 E N 3.906 124.076 120.200 -0.050 0.000 2.206 21 E HA 0.162 4.511 4.350 -0.001 0.000 0.195 21 E C -0.459 176.073 176.600 -0.114 0.000 0.935 21 E CA 0.538 56.928 56.400 -0.016 0.000 0.875 21 E CB 0.793 30.566 29.700 0.122 0.000 0.841 21 E HN 0.412 nan 8.360 nan 0.000 0.477 22 V N 2.664 122.504 119.914 -0.124 0.000 2.760 22 V HA 0.321 4.441 4.120 -0.001 0.000 0.309 22 V C -2.605 173.358 176.094 -0.219 0.000 1.077 22 V CA -2.084 60.075 62.300 -0.235 0.000 0.910 22 V CB 2.001 33.534 31.823 -0.483 0.000 1.008 22 V HN 0.011 nan 8.190 nan 0.000 0.424 23 P HA 0.255 nan 4.420 nan 0.000 0.279 23 P C -0.209 177.042 177.300 -0.082 0.000 1.252 23 P CA -0.342 62.696 63.100 -0.102 0.000 0.811 23 P CB 1.291 32.947 31.700 -0.072 0.000 1.035 24 V N 1.684 121.569 119.914 -0.048 0.000 2.694 24 V HA 0.240 4.359 4.120 -0.001 0.000 0.306 24 V C 1.480 177.564 176.094 -0.017 0.000 1.054 24 V CA 2.084 64.368 62.300 -0.028 0.000 1.161 24 V CB -0.708 31.102 31.823 -0.020 0.000 0.916 24 V HN 1.026 nan 8.190 nan 0.000 0.490 25 G N 3.791 112.582 108.800 -0.014 0.000 2.179 25 G HA2 -0.170 3.790 3.960 -0.001 0.000 0.260 25 G HA3 -0.170 3.790 3.960 -0.001 0.000 0.260 25 G C 0.628 175.549 174.900 0.035 0.000 0.977 25 G CA 0.258 45.359 45.100 0.002 0.000 0.641 25 G HN 1.788 nan 8.290 nan 0.000 0.533 26 G N -0.324 108.514 108.800 0.064 0.000 2.483 26 G HA2 0.483 4.442 3.960 -0.001 0.000 0.248 26 G HA3 0.483 4.442 3.960 -0.001 0.000 0.248 26 G C 0.358 175.374 174.900 0.193 0.000 1.248 26 G CA -0.147 45.017 45.100 0.107 0.000 0.838 26 G HN 0.422 nan 8.290 nan 0.000 0.566 27 Q N 0.740 120.639 119.800 0.165 0.000 2.428 27 Q HA 0.040 4.379 4.340 -0.001 0.000 0.276 27 Q C -1.950 174.206 176.000 0.259 0.000 1.059 27 Q CA -0.594 55.309 55.803 0.167 0.000 0.923 27 Q CB 1.071 29.881 28.738 0.119 0.000 1.283 27 Q HN 0.350 nan 8.270 nan 0.000 0.447 28 P HA 0.270 nan 4.420 nan 0.000 0.238 28 P C -0.692 176.692 177.300 0.140 0.000 1.794 28 P CA 0.344 63.593 63.100 0.248 0.000 1.088 28 P CB -0.264 31.536 31.700 0.167 0.000 1.923 29 I N 2.715 123.381 120.570 0.161 0.000 2.410 29 I HA 0.283 4.452 4.170 -0.001 0.000 0.286 29 I C 0.433 176.550 176.117 -0.001 0.000 1.009 29 I CA -0.929 60.296 61.300 -0.126 0.000 1.111 29 I CB 2.283 40.090 38.000 -0.323 0.000 1.262 29 I HN -0.088 nan 8.210 nan 0.000 0.443 30 K N 6.319 126.693 120.400 -0.045 0.000 2.316 30 K HA 0.369 4.688 4.320 -0.001 0.000 0.289 30 K C -1.315 175.222 176.600 -0.105 0.000 1.070 30 K CA -0.143 56.194 56.287 0.084 0.000 0.928 30 K CB 0.617 33.190 32.500 0.122 0.000 1.039 30 K HN 0.340 nan 8.250 nan 0.000 0.480 31 Y N 1.261 121.591 120.300 0.050 0.000 2.409 31 Y HA 0.211 4.761 4.550 -0.001 0.000 0.339 31 Y C 0.152 176.079 175.900 0.044 0.000 1.033 31 Y CA -0.619 57.489 58.100 0.013 0.000 1.094 31 Y CB 1.835 40.294 38.460 -0.001 0.000 1.210 31 Y HN 0.537 nan 8.280 nan 0.000 0.456 32 E N 3.843 124.142 120.200 0.165 0.000 2.260 32 E HA 0.333 4.683 4.350 -0.001 0.000 0.266 32 E C -1.415 175.192 176.600 0.012 0.000 0.887 32 E CA -1.119 55.312 56.400 0.050 0.000 0.777 32 E CB 1.300 30.999 29.700 -0.003 0.000 1.205 32 E HN 0.706 nan 8.360 nan 0.000 0.414 33 M N 4.358 123.933 119.600 -0.042 0.000 2.252 33 M HA 0.082 4.561 4.480 -0.001 0.000 0.348 33 M C -0.444 175.808 176.300 -0.081 0.000 1.334 33 M CA 0.244 55.537 55.300 -0.011 0.000 1.071 33 M CB 0.617 33.284 32.600 0.113 0.000 1.763 33 M HN 0.425 nan 8.290 nan 0.000 0.452 34 D N 4.222 124.611 120.400 -0.017 0.000 2.264 34 D HA 0.270 4.909 4.640 -0.001 0.000 0.250 34 D C 0.530 176.830 176.300 0.000 0.000 1.113 34 D CA 0.352 54.340 54.000 -0.020 0.000 0.871 34 D CB 1.398 42.198 40.800 0.001 0.000 1.167 34 D HN 0.761 nan 8.370 nan 0.000 0.447 35 K N 3.537 123.932 120.400 -0.009 0.000 2.076 35 K HA -0.075 4.244 4.320 -0.001 0.000 0.204 35 K C 2.231 178.851 176.600 0.034 0.000 1.051 35 K CA 1.882 58.181 56.287 0.020 0.000 0.949 35 K CB -1.143 31.363 32.500 0.012 0.000 0.726 35 K HN 0.572 nan 8.250 nan 0.000 0.443 36 K N 0.615 121.028 120.400 0.022 0.000 2.002 36 K HA 0.307 4.626 4.320 -0.001 0.000 0.209 36 K C 2.638 179.253 176.600 0.025 0.000 1.048 36 K CA 1.795 58.096 56.287 0.024 0.000 0.930 36 K CB -1.238 31.271 32.500 0.016 0.000 0.714 36 K HN 0.751 nan 8.250 nan 0.000 0.438 37 A N -0.606 122.227 122.820 0.022 0.000 2.066 37 A HA 0.388 4.707 4.320 -0.001 0.000 0.218 37 A C 2.231 179.832 177.584 0.028 0.000 1.157 37 A CA 1.369 53.420 52.037 0.023 0.000 0.670 37 A CB -0.791 18.222 19.000 0.022 0.000 0.804 37 A HN 1.750 nan 8.150 nan 0.000 0.453 38 G N -1.871 106.951 108.800 0.035 0.000 2.249 38 G HA2 0.115 4.074 3.960 -0.001 0.000 0.273 38 G HA3 0.115 4.074 3.960 -0.001 0.000 0.273 38 G C 0.188 175.112 174.900 0.040 0.000 1.036 38 G CA 0.614 45.739 45.100 0.043 0.000 0.824 38 G HN 1.681 nan 8.290 nan 0.000 0.504 39 A N -0.465 122.380 122.820 0.041 0.000 2.365 39 A HA 0.820 5.139 4.320 -0.001 0.000 0.318 39 A C 0.130 177.747 177.584 0.055 0.000 1.091 39 A CA -0.741 51.321 52.037 0.041 0.000 0.763 39 A CB 1.191 20.213 19.000 0.037 0.000 1.248 39 A HN 0.729 nan 8.150 nan 0.000 0.442 40 L N 3.033 124.294 121.223 0.062 0.000 2.410 40 L HA 0.217 4.556 4.340 -0.001 0.000 0.273 40 L C -0.553 176.408 176.870 0.152 0.000 1.144 40 L CA -0.205 54.698 54.840 0.105 0.000 0.863 40 L CB 0.357 42.450 42.059 0.057 0.000 1.140 40 L HN 0.455 nan 8.230 nan 0.000 0.463 41 I N 4.274 124.926 120.570 0.137 0.000 2.354 41 I HA 0.210 4.379 4.170 -0.001 0.000 0.292 41 I C 0.295 176.446 176.117 0.057 0.000 0.989 41 I CA -0.781 60.573 61.300 0.089 0.000 1.188 41 I CB 1.505 39.526 38.000 0.036 0.000 1.342 41 I HN 0.124 nan 8.210 nan 0.000 0.457 42 V N 6.259 126.149 119.914 -0.041 0.000 2.540 42 V HA -0.063 4.057 4.120 -0.001 0.000 0.297 42 V C 1.091 177.077 176.094 -0.180 0.000 1.024 42 V CA 0.505 62.617 62.300 -0.312 0.000 1.105 42 V CB 0.517 32.129 31.823 -0.352 0.000 0.938 42 V HN 0.817 nan 8.190 nan 0.000 0.482 43 D N 2.991 123.271 120.400 -0.201 0.000 2.431 43 D HA 0.157 4.796 4.640 -0.001 0.000 0.227 43 D C 0.747 177.007 176.300 -0.068 0.000 1.030 43 D CA 0.117 54.065 54.000 -0.087 0.000 0.897 43 D CB 0.512 41.292 40.800 -0.034 0.000 1.058 43 D HN 0.567 nan 8.370 nan 0.000 0.500 44 R N -0.458 119.962 120.500 -0.133 0.000 2.764 44 R HA 0.241 4.580 4.340 -0.001 0.000 0.250 44 R C -2.119 174.112 176.300 -0.114 0.000 1.122 44 R CA -0.432 55.647 56.100 -0.035 0.000 1.022 44 R CB -0.360 29.931 30.300 -0.015 0.000 1.266 44 R HN -0.161 nan 8.270 nan 0.000 0.454 45 F N 5.058 124.952 119.950 -0.093 0.000 2.420 45 F HA 0.450 4.976 4.527 -0.001 0.000 0.352 45 F C 0.235 175.892 175.800 -0.239 0.000 1.108 45 F CA -0.421 57.465 58.000 -0.190 0.000 1.162 45 F CB 0.986 39.866 39.000 -0.200 0.000 1.118 45 F HN 0.185 nan 8.300 nan 0.000 0.510 46 L N 3.407 124.533 121.223 -0.163 0.000 2.352 46 L HA 0.330 4.669 4.340 -0.001 0.000 0.269 46 L C -0.392 176.243 176.870 -0.393 0.000 1.034 46 L CA -0.660 54.075 54.840 -0.174 0.000 0.806 46 L CB 1.309 43.273 42.059 -0.157 0.000 1.244 46 L HN 0.638 nan 8.230 nan 0.000 0.447 47 Y N -1.334 118.974 120.300 0.013 0.000 2.557 47 Y HA 0.067 4.616 4.550 -0.001 0.000 0.247 47 Y C 1.134 177.042 175.900 0.013 0.000 1.164 47 Y CA -0.622 57.493 58.100 0.026 0.000 1.218 47 Y CB 0.566 39.033 38.460 0.012 0.000 1.210 47 Y HN 0.552 nan 8.280 nan 0.000 0.529 48 T N 0.146 114.740 114.554 0.066 0.000 2.926 48 T HA 0.111 4.460 4.350 -0.001 0.000 0.307 48 T C -2.290 172.442 174.700 0.053 0.000 1.059 48 T CA -1.594 60.533 62.100 0.045 0.000 1.122 48 T CB 1.097 69.964 68.868 -0.002 0.000 0.972 48 T HN 0.023 nan 8.240 nan 0.000 0.545 49 P HA 0.314 nan 4.420 nan 0.000 0.231 49 P C -0.819 176.524 177.300 0.071 0.000 1.811 49 P CA -0.156 62.981 63.100 0.062 0.000 1.051 49 P CB -0.214 31.520 31.700 0.055 0.000 1.951 50 M N 0.839 120.492 119.600 0.089 0.000 2.658 50 M HA 0.526 5.005 4.480 -0.001 0.000 0.295 50 M C -0.097 176.298 176.300 0.157 0.000 1.248 50 M CA -0.482 54.902 55.300 0.139 0.000 0.843 50 M CB 3.004 35.694 32.600 0.149 0.000 1.749 50 M HN -0.019 nan 8.290 nan 0.000 0.464 51 T N -2.125 112.513 114.554 0.140 0.000 2.909 51 T HA 0.539 4.889 4.350 -0.001 0.000 0.299 51 T C -1.030 173.455 174.700 -0.359 0.000 1.073 51 T CA -0.718 61.386 62.100 0.006 0.000 0.999 51 T CB 0.887 69.759 68.868 0.007 0.000 1.098 51 T HN 0.422 nan 8.240 nan 0.000 0.477 52 Y N 3.461 123.423 120.300 -0.563 0.000 2.717 52 Y HA 0.194 4.744 4.550 -0.001 0.000 0.330 52 Y C -0.981 174.531 175.900 -0.647 0.000 1.217 52 Y CA -1.021 56.460 58.100 -1.032 0.000 1.506 52 Y CB 0.757 38.857 38.460 -0.600 0.000 1.268 52 Y HN 0.525 nan 8.280 nan 0.000 0.561 53 P HA 0.147 nan 4.420 nan 0.000 0.255 53 P C 0.243 177.502 177.300 -0.067 0.000 1.248 53 P CA 0.723 63.685 63.100 -0.230 0.000 0.807 53 P CB 0.759 32.344 31.700 -0.192 0.000 1.150 54 G N -0.409 108.368 108.800 -0.038 0.000 2.600 54 G HA2 0.209 4.168 3.960 -0.001 0.000 0.293 54 G HA3 0.209 4.168 3.960 -0.001 0.000 0.293 54 G C -1.459 173.459 174.900 0.030 0.000 1.408 54 G CA -0.617 44.496 45.100 0.022 0.000 0.782 54 G HN -0.159 nan 8.290 nan 0.000 0.482 55 N N -0.006 118.704 118.700 0.016 0.000 2.497 55 N HA 0.304 5.043 4.740 -0.001 0.000 0.271 55 N C -1.526 174.027 175.510 0.072 0.000 1.142 55 N CA 0.246 53.294 53.050 -0.003 0.000 0.965 55 N CB 1.723 40.186 38.487 -0.040 0.000 1.077 55 N HN 0.455 nan 8.380 nan 0.000 0.462 56 Y N 0.763 120.988 120.300 -0.125 0.000 2.409 56 Y HA 0.619 5.169 4.550 -0.001 0.000 0.343 56 Y C 0.165 176.035 175.900 -0.050 0.000 0.973 56 Y CA -0.405 57.658 58.100 -0.063 0.000 1.064 56 Y CB 1.320 39.712 38.460 -0.114 0.000 1.207 56 Y HN 0.614 nan 8.280 nan 0.000 0.452 57 G N 3.653 112.133 108.800 -0.533 0.000 2.578 57 G HA2 0.479 4.438 3.960 -0.001 0.000 0.302 57 G HA3 0.479 4.438 3.960 -0.001 0.000 0.302 57 G C -1.967 172.768 174.900 -0.275 0.000 1.243 57 G CA -0.482 44.417 45.100 -0.335 0.000 0.843 57 G HN 0.817 nan 8.290 nan 0.000 0.486 58 F N -1.253 118.539 119.950 -0.263 0.000 2.629 58 F HA 0.820 5.346 4.527 -0.001 0.000 0.316 58 F C -0.892 174.824 175.800 -0.141 0.000 1.081 58 F CA -1.499 56.384 58.000 -0.195 0.000 0.954 58 F CB 1.797 40.703 39.000 -0.158 0.000 1.337 58 F HN 0.367 nan 8.300 nan 0.000 0.474 59 V N 3.404 123.290 119.914 -0.047 0.000 2.383 59 V HA 0.394 4.513 4.120 -0.001 0.000 0.275 59 V C -2.043 174.034 176.094 -0.029 0.000 1.036 59 V CA -1.825 60.398 62.300 -0.128 0.000 0.889 59 V CB 0.897 32.698 31.823 -0.036 0.000 0.985 59 V HN 0.618 nan 8.190 nan 0.000 0.459 60 P HA 0.132 nan 4.420 nan 0.000 0.272 60 P C -0.116 176.987 177.300 -0.328 0.000 1.223 60 P CA 0.304 63.229 63.100 -0.292 0.000 0.784 60 P CB 0.233 31.586 31.700 -0.578 0.000 0.923 61 H N -2.407 116.713 119.070 0.084 0.000 2.936 61 H HA -0.108 4.447 4.556 -0.002 0.000 0.276 61 H C 0.250 175.587 175.328 0.014 0.000 1.216 61 H CA 1.237 57.306 56.048 0.034 0.000 1.132 61 H CB -2.808 26.963 29.762 0.015 0.000 1.303 61 H HN 0.632 nan 8.280 nan 0.000 0.370 62 T N -2.115 112.479 114.554 0.067 0.000 2.916 62 T HA 0.694 5.043 4.350 -0.001 0.000 0.292 62 T C -0.339 174.359 174.700 -0.004 0.000 1.055 62 T CA -1.100 61.012 62.100 0.019 0.000 1.009 62 T CB 3.122 71.992 68.868 0.003 0.000 1.118 62 T HN 0.089 nan 8.240 nan 0.000 0.497 63 L N 2.352 123.547 121.223 -0.047 0.000 2.470 63 L HA 0.626 4.965 4.340 -0.001 0.000 0.268 63 L C 0.291 177.100 176.870 -0.102 0.000 0.964 63 L CA -0.194 54.612 54.840 -0.056 0.000 0.839 63 L CB 2.217 44.252 42.059 -0.041 0.000 1.276 63 L HN 1.144 nan 8.230 nan 0.000 0.403 64 S N 2.041 117.691 115.700 -0.084 0.000 2.634 64 S HA 0.286 4.755 4.470 -0.001 0.000 0.261 64 S C 0.849 175.409 174.600 -0.067 0.000 1.271 64 S CA -0.126 58.017 58.200 -0.095 0.000 0.985 64 S CB 0.604 63.797 63.200 -0.013 0.000 0.968 64 S HN 0.698 nan 8.310 nan 0.000 0.568 65 E N 0.260 120.431 120.200 -0.048 0.000 2.204 65 E HA -0.133 4.216 4.350 -0.001 0.000 0.195 65 E C 0.741 177.332 176.600 -0.015 0.000 0.990 65 E CA 1.263 57.647 56.400 -0.026 0.000 0.821 65 E CB -0.129 29.570 29.700 -0.002 0.000 0.750 65 E HN 0.604 nan 8.360 nan 0.000 0.477 66 D N -0.991 119.404 120.400 -0.009 0.000 2.340 66 D HA 0.025 4.665 4.640 -0.001 0.000 0.220 66 D C 1.107 177.397 176.300 -0.017 0.000 1.039 66 D CA 0.821 54.815 54.000 -0.009 0.000 0.866 66 D CB 0.911 41.710 40.800 -0.003 0.000 0.913 66 D HN 0.309 nan 8.370 nan 0.000 0.523 67 G N 1.467 110.252 108.800 -0.024 0.000 2.141 67 G HA2 -0.180 3.780 3.960 -0.001 0.000 0.231 67 G HA3 -0.180 3.780 3.960 -0.001 0.000 0.231 67 G C -0.356 174.522 174.900 -0.037 0.000 0.984 67 G CA -0.245 44.838 45.100 -0.028 0.000 0.660 67 G HN 0.237 nan 8.290 nan 0.000 0.525 68 D N 0.544 120.922 120.400 -0.037 0.000 2.340 68 D HA 0.487 5.127 4.640 -0.001 0.000 0.240 68 D C -2.627 173.645 176.300 -0.046 0.000 1.001 68 D CA -1.468 52.499 54.000 -0.055 0.000 0.888 68 D CB 1.854 42.626 40.800 -0.046 0.000 1.310 68 D HN -0.018 nan 8.370 nan 0.000 0.474 69 P HA 0.020 nan 4.420 nan 0.000 0.267 69 P C 0.069 177.395 177.300 0.044 0.000 1.201 69 P CA -0.104 62.996 63.100 0.000 0.000 0.775 69 P CB 0.396 32.105 31.700 0.015 0.000 0.854 70 I N -1.165 119.450 120.570 0.075 0.000 2.634 70 I HA 0.263 4.433 4.170 -0.001 0.000 0.284 70 I C -0.194 175.994 176.117 0.119 0.000 1.124 70 I CA -0.070 61.302 61.300 0.120 0.000 1.417 70 I CB 0.381 38.473 38.000 0.154 0.000 1.396 70 I HN 0.091 nan 8.210 nan 0.000 0.571 71 D N 5.598 126.054 120.400 0.094 0.000 2.210 71 D HA 0.514 5.153 4.640 -0.001 0.000 0.249 71 D C -0.464 175.811 176.300 -0.042 0.000 1.062 71 D CA -0.133 53.851 54.000 -0.026 0.000 0.891 71 D CB 2.462 43.277 40.800 0.024 0.000 1.186 71 D HN 0.364 nan 8.370 nan 0.000 0.432 72 V N 2.555 122.372 119.914 -0.161 0.000 2.638 72 V HA 0.211 4.330 4.120 -0.001 0.000 0.306 72 V C -0.414 175.674 176.094 -0.010 0.000 1.052 72 V CA -0.919 61.343 62.300 -0.064 0.000 0.885 72 V CB 2.541 34.327 31.823 -0.062 0.000 0.999 72 V HN 0.363 nan 8.190 nan 0.000 0.424 73 L N 6.095 127.406 121.223 0.146 0.000 2.265 73 L HA 0.563 4.902 4.340 -0.001 0.000 0.289 73 L C -0.485 176.452 176.870 0.111 0.000 1.033 73 L CA -0.078 54.914 54.840 0.253 0.000 0.814 73 L CB 1.569 43.841 42.059 0.355 0.000 1.203 73 L HN 0.508 nan 8.230 nan 0.000 0.423 74 V N 5.625 125.572 119.914 0.056 0.000 2.368 74 V HA 0.120 4.239 4.120 -0.001 0.000 0.266 74 V C 0.692 176.760 176.094 -0.043 0.000 1.045 74 V CA -0.458 61.823 62.300 -0.031 0.000 0.899 74 V CB 0.767 32.546 31.823 -0.073 0.000 1.006 74 V HN 0.880 nan 8.190 nan 0.000 0.470 75 C N 6.101 125.354 119.300 -0.078 0.000 2.439 75 C HA 0.218 4.677 4.460 -0.001 0.000 0.411 75 C C 1.257 176.167 174.990 -0.134 0.000 1.337 75 C CA -1.117 57.870 59.018 -0.052 0.000 1.716 75 C CB -2.322 25.423 27.740 0.009 0.000 2.332 75 C HN 0.941 nan 8.230 nan 0.000 0.594 76 N N 0.259 118.859 118.700 -0.167 0.000 2.538 76 N HA 0.208 4.947 4.740 -0.001 0.000 0.292 76 N C 0.763 176.296 175.510 0.038 0.000 1.262 76 N CA 0.272 53.264 53.050 -0.096 0.000 0.976 76 N CB 0.611 39.007 38.487 -0.151 0.000 1.161 76 N HN 0.308 nan 8.380 nan 0.000 0.598 77 T N -3.185 111.427 114.554 0.097 0.000 3.034 77 T HA 0.209 4.558 4.350 -0.001 0.000 0.248 77 T C 0.803 175.521 174.700 0.031 0.000 1.040 77 T CA -0.027 62.111 62.100 0.063 0.000 1.107 77 T CB 0.141 69.054 68.868 0.074 0.000 0.932 77 T HN 0.374 nan 8.240 nan 0.000 0.474 78 R N 2.601 123.118 120.500 0.029 0.000 2.357 78 R HA 0.423 4.762 4.340 -0.001 0.000 0.296 78 R C -2.737 173.558 176.300 -0.007 0.000 1.052 78 R CA -2.289 53.816 56.100 0.009 0.000 0.988 78 R CB 0.469 30.776 30.300 0.011 0.000 1.025 78 R HN 0.260 nan 8.270 nan 0.000 0.469 79 P HA 0.002 nan 4.420 nan 0.000 0.268 79 P C -0.629 176.651 177.300 -0.033 0.000 1.204 79 P CA 0.366 63.450 63.100 -0.026 0.000 0.768 79 P CB 0.555 32.240 31.700 -0.024 0.000 0.842 80 L N 2.922 124.117 121.223 -0.046 0.000 2.334 80 L HA 0.467 4.807 4.340 -0.001 0.000 0.270 80 L C 0.875 177.707 176.870 -0.063 0.000 1.018 80 L CA -1.291 53.517 54.840 -0.053 0.000 0.811 80 L CB 0.873 42.894 42.059 -0.063 0.000 1.271 80 L HN 0.221 nan 8.230 nan 0.000 0.443 81 I N 2.700 123.233 120.570 -0.062 0.000 2.517 81 I HA 0.090 4.259 4.170 -0.001 0.000 0.285 81 I C -1.976 174.090 176.117 -0.086 0.000 1.106 81 I CA -1.461 59.799 61.300 -0.067 0.000 1.402 81 I CB 0.600 38.567 38.000 -0.055 0.000 1.399 81 I HN 0.233 nan 8.210 nan 0.000 0.535 82 P HA 0.040 nan 4.420 nan 0.000 0.265 82 P C 0.785 178.021 177.300 -0.106 0.000 1.193 82 P CA 0.590 63.610 63.100 -0.133 0.000 0.765 82 P CB 0.673 32.251 31.700 -0.203 0.000 0.823 83 G N 1.269 110.014 108.800 -0.093 0.000 2.199 83 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.254 83 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.254 83 G C 0.501 175.355 174.900 -0.076 0.000 0.982 83 G CA 0.037 45.095 45.100 -0.070 0.000 0.632 83 G HN 0.852 nan 8.290 nan 0.000 0.529 84 C N -0.124 119.126 119.300 -0.083 0.000 2.553 84 C HA 0.823 5.282 4.460 -0.001 0.000 0.345 84 C C 0.880 175.807 174.990 -0.106 0.000 1.369 84 C CA -0.598 58.372 59.018 -0.079 0.000 2.447 84 C CB 1.138 28.837 27.740 -0.069 0.000 2.358 84 C HN 0.829 nan 8.230 nan 0.000 0.676 85 V N 2.354 122.211 119.914 -0.095 0.000 2.495 85 V HA 0.564 4.684 4.120 -0.001 0.000 0.298 85 V C -0.126 175.914 176.094 -0.090 0.000 1.031 85 V CA -0.293 61.938 62.300 -0.115 0.000 0.871 85 V CB 1.246 33.010 31.823 -0.099 0.000 0.988 85 V HN 0.940 nan 8.190 nan 0.000 0.432 86 I N 3.839 124.349 120.570 -0.101 0.000 2.545 86 I HA 0.467 4.637 4.170 -0.001 0.000 0.292 86 I C -0.314 175.762 176.117 -0.069 0.000 1.040 86 I CA -0.467 60.784 61.300 -0.082 0.000 1.068 86 I CB 1.679 39.624 38.000 -0.092 0.000 1.251 86 I HN 0.721 nan 8.210 nan 0.000 0.424 87 N N 6.966 125.644 118.700 -0.036 0.000 2.488 87 N HA 0.414 5.153 4.740 -0.001 0.000 0.274 87 N C -1.037 174.461 175.510 -0.021 0.000 1.111 87 N CA -0.159 52.895 53.050 0.006 0.000 0.974 87 N CB 1.537 40.100 38.487 0.127 0.000 1.089 87 N HN 0.479 nan 8.380 nan 0.000 0.465 88 V N 1.360 121.267 119.914 -0.012 0.000 3.130 88 V HA 0.620 4.739 4.120 -0.001 0.000 0.310 88 V C -0.605 175.494 176.094 0.009 0.000 1.158 88 V CA -1.211 61.073 62.300 -0.026 0.000 1.029 88 V CB 1.988 33.778 31.823 -0.056 0.000 1.057 88 V HN 0.675 nan 8.190 nan 0.000 0.436 89 R N 3.255 123.759 120.500 0.006 0.000 2.265 89 R HA 0.553 4.892 4.340 -0.001 0.000 0.328 89 R C -2.739 173.583 176.300 0.037 0.000 0.969 89 R CA -1.978 54.143 56.100 0.036 0.000 0.832 89 R CB 1.963 32.291 30.300 0.048 0.000 1.139 89 R HN 0.704 nan 8.270 nan 0.000 0.457 90 P HA 0.053 nan 4.420 nan 0.000 0.271 90 P C 0.239 177.600 177.300 0.101 0.000 1.216 90 P CA 0.075 63.219 63.100 0.073 0.000 0.771 90 P CB 0.720 32.469 31.700 0.081 0.000 0.864 91 I N -0.598 120.045 120.570 0.122 0.000 4.439 91 I HA 0.566 4.735 4.170 -0.001 0.000 0.331 91 I C 0.416 176.683 176.117 0.249 0.000 1.345 91 I CA -0.224 61.174 61.300 0.162 0.000 1.193 91 I CB 0.776 38.853 38.000 0.129 0.000 1.221 91 I HN 0.438 nan 8.210 nan 0.000 0.429 92 G N 0.711 109.646 108.800 0.225 0.000 2.320 92 G HA2 0.478 4.437 3.960 -0.001 0.000 0.296 92 G HA3 0.478 4.437 3.960 -0.001 0.000 0.296 92 G C -1.937 173.046 174.900 0.137 0.000 1.306 92 G CA -0.372 44.868 45.100 0.234 0.000 0.836 92 G HN -0.048 nan 8.290 nan 0.000 0.517 93 V N 0.351 120.308 119.914 0.072 0.000 2.623 93 V HA 0.556 4.676 4.120 -0.001 0.000 0.304 93 V C -0.562 175.388 176.094 -0.241 0.000 1.054 93 V CA -0.706 61.543 62.300 -0.084 0.000 0.882 93 V CB 1.604 33.370 31.823 -0.095 0.000 1.002 93 V HN 0.919 nan 8.190 nan 0.000 0.424 94 L N 6.567 127.531 121.223 -0.433 0.000 2.315 94 L HA 0.550 4.889 4.340 -0.001 0.000 0.283 94 L C -0.360 176.150 176.870 -0.599 0.000 1.089 94 L CA 0.531 54.845 54.840 -0.877 0.000 0.833 94 L CB 1.070 42.641 42.059 -0.813 0.000 1.170 94 L HN 0.476 nan 8.230 nan 0.000 0.442 95 V N 7.202 126.764 119.914 -0.588 0.000 2.417 95 V HA 0.550 4.670 4.120 -0.001 0.000 0.291 95 V C 0.260 176.169 176.094 -0.308 0.000 1.024 95 V CA -0.395 61.680 62.300 -0.374 0.000 0.861 95 V CB 1.330 32.960 31.823 -0.322 0.000 0.985 95 V HN 0.855 nan 8.190 nan 0.000 0.436 96 M N 3.144 122.612 119.600 -0.220 0.000 2.691 96 M HA 0.613 5.092 4.480 -0.001 0.000 0.293 96 M C -0.816 175.425 176.300 -0.099 0.000 1.259 96 M CA -0.639 54.566 55.300 -0.157 0.000 0.827 96 M CB 2.968 35.469 32.600 -0.164 0.000 1.753 96 M HN 0.486 nan 8.290 nan 0.000 0.465 97 E N 1.548 121.714 120.200 -0.057 0.000 2.234 97 E HA 0.382 4.732 4.350 -0.001 0.000 0.266 97 E C -1.904 174.560 176.600 -0.226 0.000 0.877 97 E CA -0.309 56.064 56.400 -0.046 0.000 0.758 97 E CB 2.321 32.086 29.700 0.109 0.000 1.170 97 E HN 0.727 nan 8.360 nan 0.000 0.415 98 D N 1.677 121.775 120.400 -0.504 0.000 2.758 98 D HA 0.178 4.818 4.640 -0.001 0.000 0.279 98 D C 0.531 176.050 176.300 -1.302 0.000 1.111 98 D CA -0.471 52.870 54.000 -1.099 0.000 1.109 98 D CB -0.047 40.379 40.800 -0.623 0.000 1.428 98 D HN 0.202 nan 8.370 nan 0.000 0.586 99 N N -0.617 117.281 118.700 -1.336 0.000 2.069 99 N HA -0.182 4.558 4.740 -0.001 0.000 0.196 99 N C 1.109 176.462 175.510 -0.262 0.000 1.024 99 N CA 2.384 55.039 53.050 -0.658 0.000 0.869 99 N CB -0.360 37.887 38.487 -0.400 0.000 1.035 99 N HN 0.495 nan 8.380 nan 0.000 0.434 100 S N -1.281 114.272 115.700 -0.246 0.000 2.614 100 S HA 0.594 5.063 4.470 -0.001 0.000 0.230 100 S C 0.942 175.491 174.600 -0.087 0.000 0.952 100 S CA -0.079 58.051 58.200 -0.117 0.000 0.949 100 S CB 0.168 63.314 63.200 -0.091 0.000 0.786 100 S HN 0.615 nan 8.310 nan 0.000 0.478 101 G N 1.581 110.315 108.800 -0.110 0.000 2.460 101 G HA2 -0.123 3.837 3.960 -0.001 0.000 0.207 101 G HA3 -0.123 3.837 3.960 -0.001 0.000 0.207 101 G C -0.940 173.921 174.900 -0.064 0.000 1.170 101 G CA -0.809 44.264 45.100 -0.045 0.000 1.151 101 G HN 0.402 nan 8.290 nan 0.000 0.575 102 K N 0.919 121.305 120.400 -0.023 0.000 2.174 102 K HA 0.508 4.827 4.320 -0.001 0.000 0.275 102 K C -1.427 175.155 176.600 -0.030 0.000 1.015 102 K CA -0.197 56.080 56.287 -0.016 0.000 0.933 102 K CB 1.069 33.586 32.500 0.028 0.000 1.025 102 K HN 0.508 nan 8.250 nan 0.000 0.463 103 D N 2.691 123.057 120.400 -0.057 0.000 2.855 103 D HA 0.209 4.848 4.640 -0.001 0.000 0.241 103 D C -1.526 174.710 176.300 -0.107 0.000 1.277 103 D CA -0.331 53.633 54.000 -0.061 0.000 0.918 103 D CB 1.075 41.824 40.800 -0.085 0.000 1.462 103 D HN 0.398 nan 8.370 nan 0.000 0.559 104 E N 2.447 122.597 120.200 -0.084 0.000 2.234 104 E HA 0.474 4.823 4.350 -0.001 0.000 0.266 104 E C -0.731 175.735 176.600 -0.224 0.000 0.877 104 E CA -0.858 55.416 56.400 -0.209 0.000 0.758 104 E CB 2.312 31.861 29.700 -0.253 0.000 1.170 104 E HN 0.158 nan 8.360 nan 0.000 0.415 105 K N 2.717 122.930 120.400 -0.312 0.000 2.471 105 K HA 0.431 4.750 4.320 -0.001 0.000 0.252 105 K C -0.581 175.901 176.600 -0.196 0.000 0.938 105 K CA -0.608 55.542 56.287 -0.228 0.000 0.796 105 K CB 1.959 34.266 32.500 -0.322 0.000 1.161 105 K HN 0.382 nan 8.250 nan 0.000 0.425 106 I N 3.828 124.339 120.570 -0.098 0.000 2.648 106 I HA 0.035 4.204 4.170 -0.001 0.000 0.284 106 I C 0.159 176.292 176.117 0.026 0.000 1.153 106 I CA -0.161 61.117 61.300 -0.037 0.000 1.426 106 I CB 0.401 38.422 38.000 0.036 0.000 1.381 106 I HN 0.313 nan 8.210 nan 0.000 0.571 107 I N 5.641 126.259 120.570 0.080 0.000 2.359 107 I HA 0.602 4.771 4.170 -0.001 0.000 0.294 107 I C 0.285 176.458 176.117 0.092 0.000 0.987 107 I CA -0.211 61.168 61.300 0.132 0.000 1.225 107 I CB 0.993 39.137 38.000 0.240 0.000 1.366 107 I HN 0.611 nan 8.210 nan 0.000 0.466 108 A N 6.166 129.014 122.820 0.046 0.000 2.556 108 A HA 0.868 5.187 4.320 -0.001 0.000 0.294 108 A C -0.819 176.717 177.584 -0.080 0.000 1.091 108 A CA -0.555 51.482 52.037 -0.000 0.000 0.704 108 A CB 2.108 21.102 19.000 -0.008 0.000 1.300 108 A HN 0.533 nan 8.150 nan 0.000 0.406 109 V N -1.995 117.845 119.914 -0.124 0.000 2.864 109 V HA 0.776 4.895 4.120 -0.001 0.000 0.314 109 V C -3.021 172.931 176.094 -0.237 0.000 1.073 109 V CA -2.918 59.198 62.300 -0.308 0.000 0.956 109 V CB 1.378 33.006 31.823 -0.325 0.000 1.023 109 V HN 0.627 nan 8.190 nan 0.000 0.435 110 P HA 0.116 nan 4.420 nan 0.000 0.262 110 P C 0.093 177.351 177.300 -0.070 0.000 1.182 110 P CA 0.597 63.603 63.100 -0.157 0.000 0.761 110 P CB 0.285 31.912 31.700 -0.122 0.000 0.795 111 S N 5.827 121.483 115.700 -0.073 0.000 2.566 111 S HA 0.033 4.502 4.470 -0.001 0.000 0.280 111 S C -0.995 173.574 174.600 -0.051 0.000 1.343 111 S CA -0.519 57.668 58.200 -0.021 0.000 1.036 111 S CB -0.215 63.025 63.200 0.066 0.000 0.866 111 S HN 0.473 nan 8.310 nan 0.000 0.526 112 P HA -0.115 nan 4.420 nan 0.000 0.226 112 P C 0.998 178.333 177.300 0.058 0.000 1.153 112 P CA 0.967 64.103 63.100 0.059 0.000 0.777 112 P CB -0.231 31.522 31.700 0.087 0.000 0.794 113 H N -0.736 118.350 119.070 0.027 0.000 2.547 113 H HA 0.136 4.691 4.556 -0.001 0.000 0.272 113 H C 1.494 176.833 175.328 0.018 0.000 0.989 113 H CA 0.347 56.406 56.048 0.018 0.000 1.214 113 H CB -0.812 28.958 29.762 0.013 0.000 1.389 113 H HN 0.171 nan 8.280 nan 0.000 0.577 114 L N 0.311 121.304 121.223 -0.383 0.000 2.354 114 L HA 0.154 4.493 4.340 -0.001 0.000 0.212 114 L C 0.713 177.533 176.870 -0.084 0.000 1.091 114 L CA 0.712 55.407 54.840 -0.241 0.000 0.828 114 L CB 0.501 42.386 42.059 -0.291 0.000 0.973 114 L HN 0.256 nan 8.230 nan 0.000 0.461 115 T N -1.820 112.709 114.554 -0.042 0.000 3.003 115 T HA 0.221 4.571 4.350 -0.001 0.000 0.354 115 T C -0.123 174.582 174.700 0.009 0.000 1.651 115 T CA -0.672 61.429 62.100 0.002 0.000 1.103 115 T CB 1.252 70.149 68.868 0.049 0.000 1.450 115 T HN -0.096 nan 8.240 nan 0.000 0.484 116 R N 1.729 122.219 120.500 -0.017 0.000 2.297 116 R HA 0.154 4.493 4.340 -0.001 0.000 0.197 116 R C 2.087 178.332 176.300 -0.092 0.000 0.943 116 R CA 0.129 56.210 56.100 -0.032 0.000 1.038 116 R CB -0.297 29.982 30.300 -0.034 0.000 0.957 116 R HN 0.614 nan 8.270 nan 0.000 0.484 117 R N 0.179 120.581 120.500 -0.162 0.000 2.096 117 R HA -0.128 4.211 4.340 -0.001 0.000 0.235 117 R C 0.440 176.392 176.300 -0.579 0.000 1.127 117 R CA 1.492 57.341 56.100 -0.418 0.000 0.968 117 R CB 0.091 30.014 30.300 -0.628 0.000 0.861 117 R HN 0.163 nan 8.270 nan 0.000 0.440 118 Y N -0.032 120.235 120.300 -0.055 0.000 2.681 118 Y HA 0.195 4.744 4.550 -0.002 0.000 0.267 118 Y C 1.456 177.293 175.900 -0.104 0.000 1.166 118 Y CA -0.401 57.654 58.100 -0.075 0.000 1.209 118 Y CB 0.191 38.611 38.460 -0.066 0.000 1.161 118 Y HN 0.193 nan 8.280 nan 0.000 0.534 119 E N 1.774 121.960 120.200 -0.023 0.000 2.070 119 E HA -0.229 4.120 4.350 -0.001 0.000 0.197 119 E C 0.955 177.494 176.600 -0.102 0.000 1.004 119 E CA 1.544 57.929 56.400 -0.025 0.000 0.805 119 E CB 0.093 29.786 29.700 -0.011 0.000 0.744 119 E HN 0.416 nan 8.360 nan 0.000 0.451 120 K N 0.157 120.482 120.400 -0.126 0.000 2.410 120 K HA 0.165 4.484 4.320 -0.001 0.000 0.200 120 K C -0.326 176.075 176.600 -0.331 0.000 1.023 120 K CA -0.292 55.900 56.287 -0.159 0.000 1.149 120 K CB 0.844 33.331 32.500 -0.021 0.000 0.859 120 K HN 0.127 nan 8.250 nan 0.000 0.514 121 I N 1.818 122.172 120.570 -0.361 0.000 2.304 121 I HA 0.089 4.258 4.170 -0.001 0.000 0.291 121 I C 0.852 176.718 176.117 -0.418 0.000 1.018 121 I CA -0.063 61.090 61.300 -0.246 0.000 1.260 121 I CB 0.508 38.497 38.000 -0.018 0.000 1.390 121 I HN 0.193 nan 8.210 nan 0.000 0.475 122 H N 2.674 121.766 119.070 0.037 0.000 3.091 122 H HA 0.245 4.800 4.556 -0.002 0.000 0.249 122 H C -0.244 175.112 175.328 0.046 0.000 0.985 122 H CA 0.040 56.112 56.048 0.041 0.000 1.177 122 H CB 1.507 31.286 29.762 0.028 0.000 1.456 122 H HN 0.512 nan 8.280 nan 0.000 0.467 123 D N -0.491 119.977 120.400 0.114 0.000 2.527 123 D HA 0.097 4.736 4.640 -0.001 0.000 0.233 123 D C 0.997 177.292 176.300 -0.009 0.000 1.063 123 D CA -0.780 53.262 54.000 0.069 0.000 0.880 123 D CB 1.543 42.335 40.800 -0.013 0.000 1.457 123 D HN 0.029 nan 8.370 nan 0.000 0.475 124 Y N 0.364 120.660 120.300 -0.007 0.000 2.256 124 Y HA -0.124 4.425 4.550 -0.002 0.000 0.288 124 Y C 1.873 177.676 175.900 -0.161 0.000 1.155 124 Y CA 1.689 59.733 58.100 -0.093 0.000 1.203 124 Y CB -1.330 37.049 38.460 -0.134 0.000 0.980 124 Y HN 0.325 nan 8.280 nan 0.000 0.530 125 T N -3.157 110.823 114.554 -0.956 0.000 3.051 125 T HA -0.117 4.232 4.350 -0.001 0.000 0.269 125 T C 1.071 175.590 174.700 -0.301 0.000 1.127 125 T CA 1.056 62.755 62.100 -0.669 0.000 1.107 125 T CB -0.446 68.035 68.868 -0.644 0.000 0.898 125 T HN 0.409 nan 8.240 nan 0.000 0.517 126 D N 0.578 120.860 120.400 -0.196 0.000 2.317 126 D HA 0.108 4.748 4.640 -0.001 0.000 0.211 126 D C 0.813 177.072 176.300 -0.068 0.000 0.966 126 D CA 0.442 54.383 54.000 -0.098 0.000 0.876 126 D CB -0.047 40.722 40.800 -0.052 0.000 0.927 126 D HN 0.371 nan 8.370 nan 0.000 0.519 127 M N 0.916 120.475 119.600 -0.069 0.000 2.228 127 M HA 0.245 4.724 4.480 -0.001 0.000 0.326 127 M C -2.140 174.136 176.300 -0.041 0.000 1.122 127 M CA -2.272 53.015 55.300 -0.022 0.000 1.161 127 M CB -0.278 32.325 32.600 0.006 0.000 1.437 127 M HN -0.321 nan 8.290 nan 0.000 0.465 128 P HA 0.033 nan 4.420 nan 0.000 0.268 128 P C 0.450 177.735 177.300 -0.026 0.000 1.204 128 P CA 0.145 63.234 63.100 -0.018 0.000 0.768 128 P CB 0.450 32.151 31.700 0.001 0.000 0.842 129 E N 2.931 123.109 120.200 -0.035 0.000 2.147 129 E HA -0.227 4.122 4.350 -0.001 0.000 0.199 129 E C 1.450 178.051 176.600 0.002 0.000 1.005 129 E CA 1.518 57.898 56.400 -0.034 0.000 0.810 129 E CB -0.787 28.898 29.700 -0.025 0.000 0.736 129 E HN 0.402 nan 8.360 nan 0.000 0.460 130 I N -0.042 120.536 120.570 0.012 0.000 2.394 130 I HA -0.192 3.978 4.170 -0.001 0.000 0.251 130 I C 1.925 178.073 176.117 0.051 0.000 1.136 130 I CA 1.439 62.757 61.300 0.030 0.000 1.425 130 I CB -0.461 37.549 38.000 0.017 0.000 1.079 130 I HN 0.100 nan 8.210 nan 0.000 0.425 131 T N 0.779 115.361 114.554 0.047 0.000 2.746 131 T HA -0.139 4.210 4.350 -0.001 0.000 0.267 131 T C 1.953 176.722 174.700 0.114 0.000 1.039 131 T CA 1.650 63.792 62.100 0.071 0.000 1.142 131 T CB -0.334 68.572 68.868 0.063 0.000 0.866 131 T HN 0.283 nan 8.240 nan 0.000 0.444 132 L N 0.372 121.642 121.223 0.077 0.000 2.046 132 L HA -0.079 4.260 4.340 -0.001 0.000 0.208 132 L C 2.641 179.680 176.870 0.282 0.000 1.077 132 L CA 1.391 56.291 54.840 0.101 0.000 0.747 132 L CB -0.475 41.481 42.059 -0.171 0.000 0.896 132 L HN 0.214 nan 8.230 nan 0.000 0.432 133 K N -0.247 120.270 120.400 0.196 0.000 2.148 133 K HA -0.183 4.137 4.320 -0.001 0.000 0.204 133 K C 2.166 178.919 176.600 0.255 0.000 1.050 133 K CA 1.162 57.590 56.287 0.235 0.000 0.942 133 K CB -0.085 32.505 32.500 0.150 0.000 0.724 133 K HN 0.380 nan 8.250 nan 0.000 0.446 134 Q N 0.535 120.451 119.800 0.194 0.000 2.079 134 Q HA -0.106 4.233 4.340 -0.001 0.000 0.200 134 Q C 2.119 178.263 176.000 0.241 0.000 0.974 134 Q CA 1.199 57.108 55.803 0.177 0.000 0.840 134 Q CB -0.088 28.710 28.738 0.100 0.000 0.898 134 Q HN 0.318 nan 8.270 nan 0.000 0.430 135 I N 0.541 121.279 120.570 0.281 0.000 2.142 135 I HA -0.286 3.883 4.170 -0.001 0.000 0.240 135 I C 2.443 178.811 176.117 0.418 0.000 1.078 135 I CA 1.057 62.569 61.300 0.354 0.000 1.343 135 I CB -0.425 37.839 38.000 0.441 0.000 1.046 135 I HN 0.160 nan 8.210 nan 0.000 0.405 136 A N -0.110 122.957 122.820 0.412 0.000 1.908 136 A HA -0.296 4.023 4.320 -0.001 0.000 0.218 136 A C 2.361 180.094 177.584 0.248 0.000 1.181 136 A CA 1.830 54.041 52.037 0.290 0.000 0.627 136 A CB -1.114 18.078 19.000 0.320 0.000 0.818 136 A HN 0.527 nan 8.150 nan 0.000 0.445 137 H N -1.773 117.425 119.070 0.215 0.000 2.353 137 H HA -0.179 4.376 4.556 -0.001 0.000 0.300 137 H C 1.969 177.407 175.328 0.184 0.000 1.090 137 H CA 2.125 58.313 56.048 0.234 0.000 1.327 137 H CB -0.366 29.519 29.762 0.204 0.000 1.383 137 H HN 0.487 nan 8.280 nan 0.000 0.508 138 F N 0.737 120.683 119.950 -0.006 0.000 2.046 138 F HA -0.250 4.277 4.527 -0.001 0.000 0.297 138 F C 2.111 177.623 175.800 -0.480 0.000 1.123 138 F CA 1.765 59.564 58.000 -0.335 0.000 1.199 138 F CB -0.857 37.758 39.000 -0.640 0.000 0.972 138 F HN 0.032 nan 8.300 nan 0.000 0.474 139 F N 0.634 120.488 119.950 -0.161 0.000 2.325 139 F HA -0.071 4.455 4.527 -0.002 0.000 0.299 139 F C 2.498 178.203 175.800 -0.159 0.000 1.090 139 F CA 1.450 59.295 58.000 -0.258 0.000 1.392 139 F CB -0.885 38.041 39.000 -0.124 0.000 1.053 139 F HN 0.126 nan 8.300 nan 0.000 0.521 140 E N -0.943 119.207 120.200 -0.084 0.000 2.150 140 E HA -0.186 4.163 4.350 -0.001 0.000 0.193 140 E C 1.558 177.867 176.600 -0.486 0.000 0.985 140 E CA 1.266 57.485 56.400 -0.301 0.000 0.814 140 E CB 0.012 29.450 29.700 -0.436 0.000 0.752 140 E HN 0.444 nan 8.360 nan 0.000 0.466 141 H N -1.871 117.074 119.070 -0.208 0.000 3.058 141 H HA 0.011 4.566 4.556 -0.001 0.000 0.258 141 H C 1.355 176.565 175.328 -0.197 0.000 1.015 141 H CA 0.500 56.414 56.048 -0.223 0.000 1.210 141 H CB 0.083 29.634 29.762 -0.352 0.000 1.481 141 H HN 0.396 nan 8.280 nan 0.000 0.492 142 Y N 1.483 121.489 120.300 -0.491 0.000 2.421 142 Y HA 0.059 4.608 4.550 -0.001 0.000 0.292 142 Y C 1.296 176.997 175.900 -0.331 0.000 1.136 142 Y CA 0.542 58.295 58.100 -0.577 0.000 1.255 142 Y CB -0.023 37.692 38.460 -1.242 0.000 0.991 142 Y HN -0.157 nan 8.280 nan 0.000 0.552 143 K N 0.592 120.677 120.400 -0.526 0.000 2.437 143 K HA 0.003 4.322 4.320 -0.001 0.000 0.198 143 K C 0.368 176.852 176.600 -0.193 0.000 1.024 143 K CA 0.202 56.221 56.287 -0.446 0.000 1.148 143 K CB 0.128 32.335 32.500 -0.488 0.000 0.860 143 K HN 0.286 nan 8.250 nan 0.000 0.515 144 D N 1.144 121.480 120.400 -0.108 0.000 2.218 144 D HA -0.121 4.518 4.640 -0.001 0.000 0.204 144 D C 1.208 177.499 176.300 -0.014 0.000 0.976 144 D CA 1.057 55.043 54.000 -0.022 0.000 0.853 144 D CB 0.210 41.036 40.800 0.044 0.000 0.939 144 D HN 0.224 nan 8.370 nan 0.000 0.481 145 L N 0.482 121.692 121.223 -0.023 0.000 2.628 145 L HA 0.117 4.456 4.340 -0.001 0.000 0.229 145 L C 0.335 177.201 176.870 -0.007 0.000 1.137 145 L CA 0.006 54.846 54.840 0.001 0.000 0.909 145 L CB 0.226 42.304 42.059 0.032 0.000 1.137 145 L HN -0.228 nan 8.230 nan 0.000 0.470 146 E N 2.671 122.849 120.200 -0.035 0.000 2.194 146 E HA 0.223 4.572 4.350 -0.001 0.000 0.284 146 E C -2.144 174.441 176.600 -0.024 0.000 1.035 146 E CA -2.110 54.269 56.400 -0.036 0.000 0.836 146 E CB 0.815 30.467 29.700 -0.081 0.000 1.070 146 E HN -0.036 nan 8.360 nan 0.000 0.401 147 P HA -0.009 nan 4.420 nan 0.000 0.262 147 P C 0.800 178.105 177.300 0.009 0.000 1.199 147 P CA 0.514 63.612 63.100 -0.003 0.000 0.763 147 P CB 0.476 32.171 31.700 -0.008 0.000 0.790 148 G N 2.291 111.111 108.800 0.032 0.000 2.184 148 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.264 148 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.264 148 G C 0.302 175.263 174.900 0.102 0.000 0.975 148 G CA -0.022 45.120 45.100 0.069 0.000 0.642 148 G HN 0.546 nan 8.290 nan 0.000 0.536 149 K N 0.393 120.813 120.400 0.033 0.000 2.202 149 K HA 0.458 4.777 4.320 -0.001 0.000 0.264 149 K C 0.446 177.086 176.600 0.067 0.000 1.010 149 K CA 0.217 56.479 56.287 -0.041 0.000 0.940 149 K CB 0.936 33.362 32.500 -0.124 0.000 0.983 149 K HN 0.652 nan 8.250 nan 0.000 0.475 150 W N -0.452 120.812 121.300 -0.060 0.000 3.167 150 W HA 0.557 5.217 4.660 -0.001 0.000 0.324 150 W C -1.693 174.784 176.519 -0.071 0.000 1.230 150 W CA -0.982 56.325 57.345 -0.064 0.000 1.184 150 W CB 0.455 29.886 29.460 -0.048 0.000 1.414 150 W HN 0.065 nan 8.180 nan 0.000 0.551 151 V N 1.717 121.714 119.914 0.139 0.000 2.686 151 V HA 0.721 4.840 4.120 -0.001 0.000 0.306 151 V C -0.215 175.962 176.094 0.139 0.000 1.065 151 V CA -0.802 61.508 62.300 0.016 0.000 0.894 151 V CB 1.090 32.860 31.823 -0.088 0.000 1.004 151 V HN 0.736 nan 8.190 nan 0.000 0.424 152 K N 4.248 124.747 120.400 0.166 0.000 2.323 152 K HA 0.793 5.112 4.320 -0.001 0.000 0.259 152 K C -0.824 175.778 176.600 0.003 0.000 0.947 152 K CA -0.652 55.697 56.287 0.103 0.000 0.819 152 K CB 1.469 34.074 32.500 0.176 0.000 1.109 152 K HN 0.555 nan 8.250 nan 0.000 0.429 153 I N 3.012 123.557 120.570 -0.042 0.000 2.496 153 I HA 0.350 4.520 4.170 -0.001 0.000 0.285 153 I C 1.156 177.220 176.117 -0.089 0.000 1.080 153 I CA -0.435 60.803 61.300 -0.104 0.000 1.404 153 I CB 0.645 38.584 38.000 -0.100 0.000 1.403 153 I HN 0.827 nan 8.210 nan 0.000 0.539 154 G N 5.325 114.039 108.800 -0.144 0.000 2.671 154 G HA2 0.285 4.245 3.960 -0.001 0.000 0.275 154 G HA3 0.285 4.245 3.960 -0.001 0.000 0.275 154 G C -0.518 174.303 174.900 -0.133 0.000 1.368 154 G CA -0.530 44.504 45.100 -0.110 0.000 1.044 154 G HN 0.523 nan 8.290 nan 0.000 0.543 155 D N -0.154 120.197 120.400 -0.082 0.000 2.424 155 D HA 0.095 4.734 4.640 -0.001 0.000 0.244 155 D C -0.317 175.925 176.300 -0.097 0.000 1.134 155 D CA 0.390 54.379 54.000 -0.019 0.000 0.881 155 D CB 0.838 41.635 40.800 -0.004 0.000 1.191 155 D HN 0.187 nan 8.370 nan 0.000 0.445 156 W N 0.994 122.167 121.300 -0.212 0.000 2.181 156 W HA 0.337 4.996 4.660 -0.002 0.000 0.335 156 W C 1.230 177.502 176.519 -0.413 0.000 1.310 156 W CA -0.222 56.880 57.345 -0.405 0.000 1.226 156 W CB 0.595 29.629 29.460 -0.709 0.000 1.155 156 W HN 0.247 nan 8.180 nan 0.000 0.565 157 G N 2.412 111.079 108.800 -0.223 0.000 2.377 157 G HA2 0.353 4.312 3.960 -0.001 0.000 0.299 157 G HA3 0.353 4.312 3.960 -0.001 0.000 0.299 157 G C -0.546 174.394 174.900 0.065 0.000 1.150 157 G CA -0.699 44.271 45.100 -0.216 0.000 0.847 157 G HN 0.497 nan 8.290 nan 0.000 0.501 158 D N -0.332 120.216 120.400 0.248 0.000 2.478 158 D HA 0.061 4.700 4.640 -0.001 0.000 0.269 158 D C 1.483 177.981 176.300 0.330 0.000 1.232 158 D CA -0.341 53.901 54.000 0.404 0.000 1.059 158 D CB 0.482 41.487 40.800 0.340 0.000 1.104 158 D HN 0.555 nan 8.370 nan 0.000 0.566 159 E N -0.698 119.672 120.200 0.282 0.000 2.204 159 E HA -0.219 4.130 4.350 -0.001 0.000 0.195 159 E C 0.647 177.352 176.600 0.175 0.000 0.990 159 E CA 1.084 57.611 56.400 0.212 0.000 0.821 159 E CB -0.213 29.592 29.700 0.175 0.000 0.750 159 E HN 0.333 nan 8.360 nan 0.000 0.477 160 D N 0.324 120.830 120.400 0.177 0.000 2.137 160 D HA -0.136 4.503 4.640 -0.001 0.000 0.202 160 D C 1.644 178.039 176.300 0.159 0.000 0.970 160 D CA 0.859 54.945 54.000 0.144 0.000 0.837 160 D CB -0.441 40.437 40.800 0.129 0.000 0.981 160 D HN 0.276 nan 8.370 nan 0.000 0.475 161 Y N 1.883 122.242 120.300 0.099 0.000 2.165 161 Y HA -0.200 4.350 4.550 -0.001 0.000 0.286 161 Y C 2.242 178.214 175.900 0.119 0.000 1.155 161 Y CA 1.712 59.870 58.100 0.096 0.000 1.164 161 Y CB -0.248 38.255 38.460 0.071 0.000 0.978 161 Y HN -0.054 nan 8.280 nan 0.000 0.513 162 A N 0.605 123.511 122.820 0.144 0.000 1.902 162 A HA -0.202 4.118 4.320 -0.001 0.000 0.217 162 A C 2.309 179.943 177.584 0.083 0.000 1.181 162 A CA 1.854 53.949 52.037 0.097 0.000 0.623 162 A CB -0.621 18.462 19.000 0.138 0.000 0.818 162 A HN 0.541 nan 8.150 nan 0.000 0.443 163 R N -0.579 119.962 120.500 0.069 0.000 2.073 163 R HA -0.136 4.203 4.340 -0.001 0.000 0.234 163 R C 2.401 178.708 176.300 0.011 0.000 1.134 163 R CA 1.702 57.830 56.100 0.048 0.000 0.952 163 R CB -0.290 30.041 30.300 0.051 0.000 0.850 163 R HN 0.623 nan 8.270 nan 0.000 0.433 164 K N 0.276 120.660 120.400 -0.026 0.000 2.057 164 K HA -0.175 4.144 4.320 -0.001 0.000 0.207 164 K C 1.915 178.457 176.600 -0.097 0.000 1.049 164 K CA 1.327 57.575 56.287 -0.065 0.000 0.931 164 K CB -0.204 32.246 32.500 -0.083 0.000 0.714 164 K HN 0.037 nan 8.250 nan 0.000 0.440 165 F N 1.571 121.328 119.950 -0.322 0.000 2.095 165 F HA -0.176 4.350 4.527 -0.002 0.000 0.298 165 F C 1.732 177.449 175.800 -0.138 0.000 1.104 165 F CA 1.547 59.373 58.000 -0.289 0.000 1.232 165 F CB -0.085 38.685 39.000 -0.382 0.000 0.987 165 F HN -0.013 nan 8.300 nan 0.000 0.475 166 I N -0.810 119.767 120.570 0.012 0.000 2.202 166 I HA -0.281 3.888 4.170 -0.001 0.000 0.242 166 I C 2.254 178.315 176.117 -0.094 0.000 1.091 166 I CA 1.086 62.363 61.300 -0.038 0.000 1.368 166 I CB -0.598 37.431 38.000 0.049 0.000 1.058 166 I HN -0.029 nan 8.210 nan 0.000 0.410 167 V N 0.782 120.654 119.914 -0.069 0.000 2.343 167 V HA -0.285 3.834 4.120 -0.001 0.000 0.247 167 V C 2.334 178.370 176.094 -0.097 0.000 1.051 167 V CA 1.931 64.193 62.300 -0.063 0.000 1.036 167 V CB -0.693 31.106 31.823 -0.040 0.000 0.654 167 V HN 0.445 nan 8.190 nan 0.000 0.451 168 E N 0.237 120.352 120.200 -0.143 0.000 2.110 168 E HA -0.187 4.162 4.350 -0.001 0.000 0.193 168 E C 2.290 178.773 176.600 -0.196 0.000 0.988 168 E CA 1.325 57.626 56.400 -0.165 0.000 0.804 168 E CB -0.315 29.267 29.700 -0.196 0.000 0.745 168 E HN 0.618 nan 8.360 nan 0.000 0.458 169 A N 0.877 123.531 122.820 -0.276 0.000 1.968 169 A HA -0.099 4.220 4.320 -0.001 0.000 0.217 169 A C 2.118 179.628 177.584 -0.124 0.000 1.169 169 A CA 0.708 52.596 52.037 -0.248 0.000 0.638 169 A CB -0.401 18.390 19.000 -0.347 0.000 0.812 169 A HN 0.113 nan 8.150 nan 0.000 0.446 170 I N -0.471 120.045 120.570 -0.090 0.000 2.179 170 I HA -0.270 3.899 4.170 -0.001 0.000 0.242 170 I C 2.556 178.650 176.117 -0.039 0.000 1.088 170 I CA 1.848 63.124 61.300 -0.040 0.000 1.357 170 I CB -0.298 37.686 38.000 -0.027 0.000 1.051 170 I HN 0.536 nan 8.210 nan 0.000 0.409 171 E N 1.286 121.454 120.200 -0.053 0.000 2.058 171 E HA -0.285 4.064 4.350 -0.001 0.000 0.194 171 E C 2.416 178.990 176.600 -0.043 0.000 0.997 171 E CA 1.284 57.658 56.400 -0.044 0.000 0.801 171 E CB -0.059 29.612 29.700 -0.048 0.000 0.746 171 E HN 0.270 nan 8.360 nan 0.000 0.450 172 R N -0.328 120.136 120.500 -0.061 0.000 2.105 172 R HA -0.156 4.184 4.340 -0.001 0.000 0.239 172 R C 2.204 178.482 176.300 -0.037 0.000 1.135 172 R CA 1.268 57.334 56.100 -0.056 0.000 0.967 172 R CB -0.211 30.040 30.300 -0.081 0.000 0.861 172 R HN 0.244 nan 8.270 nan 0.000 0.442 173 A N 0.455 123.258 122.820 -0.029 0.000 1.968 173 A HA 0.024 4.343 4.320 -0.001 0.000 0.217 173 A C 1.452 179.035 177.584 -0.001 0.000 1.169 173 A CA 1.465 53.499 52.037 -0.005 0.000 0.638 173 A CB -0.364 18.649 19.000 0.022 0.000 0.812 173 A HN 0.375 nan 8.150 nan 0.000 0.446 174 K N 0.000 120.394 120.400 -0.010 0.000 2.780 174 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 174 K CA 0.000 56.279 56.287 -0.013 0.000 0.838 174 K CB 0.000 32.489 32.500 -0.018 0.000 1.064 174 K HN 0.000 nan 8.250 nan 0.000 0.543