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_K 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 0.000 176.312 176.300 0.020 0.000 1.140 1 M CA 0.000 55.305 55.300 0.008 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 2 N N 1.807 120.520 118.700 0.022 0.000 2.546 2 N HA 0.668 5.408 4.740 -0.001 0.000 0.238 2 N C 0.416 175.957 175.510 0.053 0.000 0.984 2 N CA -0.715 52.356 53.050 0.036 0.000 0.935 2 N CB 0.678 39.183 38.487 0.030 0.000 1.122 2 N HN 0.725 nan 8.380 nan 0.000 0.510 3 I N 1.423 122.035 120.570 0.070 0.000 2.454 3 I HA -0.211 3.958 4.170 -0.001 0.000 0.254 3 I C 1.190 177.436 176.117 0.216 0.000 1.156 3 I CA 0.836 62.190 61.300 0.090 0.000 1.433 3 I CB 0.042 38.090 38.000 0.080 0.000 1.082 3 I HN 0.524 nan 8.210 nan 0.000 0.432 4 D N 0.911 121.432 120.400 0.201 0.000 2.218 4 D HA -0.118 4.521 4.640 -0.001 0.000 0.204 4 D C 2.158 178.522 176.300 0.106 0.000 0.976 4 D CA 1.357 55.457 54.000 0.166 0.000 0.853 4 D CB 0.015 40.850 40.800 0.060 0.000 0.939 4 D HN 0.378 nan 8.370 nan 0.000 0.481 5 A N 0.142 123.014 122.820 0.088 0.000 2.206 5 A HA 0.060 4.380 4.320 -0.001 0.000 0.211 5 A C 1.107 178.730 177.584 0.066 0.000 1.158 5 A CA 0.074 52.143 52.037 0.053 0.000 0.761 5 A CB -0.137 18.881 19.000 0.031 0.000 0.801 5 A HN 0.138 nan 8.150 nan 0.000 0.473 6 I N 1.657 122.299 120.570 0.120 0.000 2.312 6 I HA 0.169 4.338 4.170 -0.001 0.000 0.290 6 I C 0.615 176.830 176.117 0.163 0.000 1.008 6 I CA -0.491 60.860 61.300 0.086 0.000 1.226 6 I CB 1.625 39.632 38.000 0.011 0.000 1.371 6 I HN 0.261 nan 8.210 nan 0.000 0.468 7 S N 5.737 121.492 115.700 0.092 0.000 2.600 7 S HA 0.322 4.792 4.470 -0.001 0.000 0.265 7 S C 1.099 175.765 174.600 0.109 0.000 1.325 7 S CA -0.559 57.703 58.200 0.105 0.000 1.002 7 S CB 1.165 64.390 63.200 0.041 0.000 0.921 7 S HN 0.553 nan 8.310 nan 0.000 0.554 8 I N 1.518 122.169 120.570 0.134 0.000 2.361 8 I HA 0.160 4.330 4.170 -0.001 0.000 0.251 8 I C 1.481 177.613 176.117 0.025 0.000 1.133 8 I CA 1.234 62.580 61.300 0.077 0.000 1.413 8 I CB -0.779 37.269 38.000 0.079 0.000 1.073 8 I HN 0.941 nan 8.210 nan 0.000 0.424 9 G N -1.637 107.178 108.800 0.025 0.000 2.328 9 G HA2 0.189 4.149 3.960 -0.001 0.000 0.295 9 G HA3 0.189 4.149 3.960 -0.001 0.000 0.295 9 G C -0.047 174.857 174.900 0.008 0.000 1.413 9 G CA -0.092 45.016 45.100 0.014 0.000 0.817 9 G HN -0.154 nan 8.290 nan 0.000 0.546 10 S N -0.438 115.262 115.700 0.000 0.000 2.338 10 S HA -0.050 4.420 4.470 -0.001 0.000 0.218 10 S C 1.234 175.829 174.600 -0.009 0.000 1.032 10 S CA 1.568 59.759 58.200 -0.015 0.000 0.999 10 S CB -0.128 63.049 63.200 -0.038 0.000 0.905 10 S HN 0.566 nan 8.310 nan 0.000 0.439 11 N N 1.528 120.227 118.700 -0.001 0.000 2.757 11 N HA 0.296 5.035 4.740 -0.001 0.000 0.296 11 N C -3.078 172.440 175.510 0.012 0.000 1.874 11 N CA -1.987 51.065 53.050 0.004 0.000 0.885 11 N CB 0.781 39.270 38.487 0.005 0.000 1.242 11 N HN 0.134 nan 8.380 nan 0.000 0.488 12 P HA 0.217 nan 4.420 nan 0.000 0.271 12 P C -2.204 175.103 177.300 0.012 0.000 1.216 12 P CA -0.856 62.253 63.100 0.014 0.000 0.776 12 P CB 1.078 32.785 31.700 0.013 0.000 0.881 13 P HA 0.146 nan 4.420 nan 0.000 0.274 13 P C 1.052 178.374 177.300 0.037 0.000 1.352 13 P CA 0.151 63.265 63.100 0.024 0.000 0.947 13 P CB 0.487 32.200 31.700 0.022 0.000 1.437 14 E N 1.542 121.765 120.200 0.038 0.000 2.077 14 E HA -0.095 4.255 4.350 -0.001 0.000 0.193 14 E C 0.266 176.898 176.600 0.053 0.000 0.989 14 E CA 0.884 57.315 56.400 0.050 0.000 0.800 14 E CB 0.106 29.834 29.700 0.047 0.000 0.746 14 E HN 0.386 nan 8.360 nan 0.000 0.452 15 D N -0.420 120.006 120.400 0.043 0.000 2.457 15 D HA 0.329 4.969 4.640 -0.001 0.000 0.240 15 D C -0.408 175.909 176.300 0.028 0.000 1.041 15 D CA -0.758 53.268 54.000 0.043 0.000 0.861 15 D CB 2.299 43.133 40.800 0.057 0.000 1.394 15 D HN 0.014 nan 8.370 nan 0.000 0.473 16 V N -1.227 118.697 119.914 0.018 0.000 3.049 16 V HA 0.570 4.690 4.120 -0.001 0.000 0.309 16 V C -0.941 175.140 176.094 -0.023 0.000 1.148 16 V CA -1.170 61.129 62.300 -0.001 0.000 0.990 16 V CB 1.387 33.206 31.823 -0.006 0.000 1.039 16 V HN 0.582 nan 8.190 nan 0.000 0.430 17 N N 1.101 119.775 118.700 -0.043 0.000 2.455 17 N HA 0.652 5.392 4.740 -0.001 0.000 0.280 17 N C -0.914 174.504 175.510 -0.153 0.000 1.055 17 N CA -0.464 52.538 53.050 -0.080 0.000 0.961 17 N CB 1.918 40.361 38.487 -0.072 0.000 1.121 17 N HN 0.661 nan 8.380 nan 0.000 0.476 18 V N 3.590 123.395 119.914 -0.181 0.000 2.417 18 V HA 0.353 4.472 4.120 -0.001 0.000 0.291 18 V C 0.070 175.962 176.094 -0.338 0.000 1.024 18 V CA -0.732 61.406 62.300 -0.270 0.000 0.861 18 V CB 1.276 32.980 31.823 -0.200 0.000 0.985 18 V HN 0.578 nan 8.190 nan 0.000 0.436 19 I N 5.749 125.977 120.570 -0.569 0.000 2.337 19 I HA 0.251 4.420 4.170 -0.001 0.000 0.291 19 I C -0.084 175.785 176.117 -0.413 0.000 1.046 19 I CA -0.274 60.696 61.300 -0.551 0.000 1.324 19 I CB 0.743 38.235 38.000 -0.847 0.000 1.409 19 I HN 0.349 nan 8.210 nan 0.000 0.494 20 I N 7.020 127.448 120.570 -0.237 0.000 2.471 20 I HA 0.057 4.226 4.170 -0.001 0.000 0.286 20 I C 1.157 177.206 176.117 -0.114 0.000 1.079 20 I CA 0.556 61.761 61.300 -0.159 0.000 1.398 20 I CB 0.731 38.657 38.000 -0.123 0.000 1.403 20 I HN 0.728 nan 8.210 nan 0.000 0.530 21 E N 4.118 124.278 120.200 -0.067 0.000 2.175 21 E HA 0.156 4.506 4.350 -0.001 0.000 0.195 21 E C -0.471 176.090 176.600 -0.066 0.000 0.934 21 E CA 0.502 56.868 56.400 -0.056 0.000 0.870 21 E CB 0.670 30.444 29.700 0.123 0.000 0.838 21 E HN 0.402 nan 8.360 nan 0.000 0.474 22 V N 3.310 123.188 119.914 -0.060 0.000 2.577 22 V HA 0.290 4.410 4.120 -0.001 0.000 0.303 22 V C -2.516 173.482 176.094 -0.161 0.000 1.042 22 V CA -2.097 60.124 62.300 -0.132 0.000 0.872 22 V CB 1.885 33.507 31.823 -0.335 0.000 0.998 22 V HN 0.036 nan 8.190 nan 0.000 0.423 23 P HA 0.135 nan 4.420 nan 0.000 0.274 23 P C 0.059 177.327 177.300 -0.054 0.000 1.246 23 P CA -0.016 63.045 63.100 -0.064 0.000 0.795 23 P CB 1.172 32.850 31.700 -0.037 0.000 1.006 24 V N 1.612 121.506 119.914 -0.033 0.000 2.720 24 V HA 0.193 4.313 4.120 -0.001 0.000 0.307 24 V C 1.560 177.648 176.094 -0.011 0.000 1.071 24 V CA 2.150 64.439 62.300 -0.018 0.000 1.199 24 V CB -0.725 31.090 31.823 -0.015 0.000 0.900 24 V HN 1.052 nan 8.190 nan 0.000 0.494 25 G N 3.804 112.595 108.800 -0.014 0.000 2.205 25 G HA2 -0.170 3.790 3.960 -0.001 0.000 0.261 25 G HA3 -0.170 3.790 3.960 -0.001 0.000 0.261 25 G C 0.638 175.551 174.900 0.021 0.000 0.980 25 G CA 0.251 45.348 45.100 -0.005 0.000 0.632 25 G HN 1.794 nan 8.290 nan 0.000 0.533 26 G N -0.378 108.456 108.800 0.056 0.000 2.483 26 G HA2 0.485 4.445 3.960 -0.001 0.000 0.248 26 G HA3 0.485 4.445 3.960 -0.001 0.000 0.248 26 G C 0.158 175.148 174.900 0.151 0.000 1.248 26 G CA 0.099 45.253 45.100 0.090 0.000 0.838 26 G HN 0.478 nan 8.290 nan 0.000 0.566 27 Q N 0.831 120.688 119.800 0.095 0.000 2.392 27 Q HA 0.129 4.469 4.340 -0.001 0.000 0.262 27 Q C -1.959 174.133 176.000 0.154 0.000 1.003 27 Q CA -1.248 54.597 55.803 0.069 0.000 0.888 27 Q CB 1.141 29.862 28.738 -0.029 0.000 1.260 27 Q HN 0.306 nan 8.270 nan 0.000 0.435 28 P HA 0.192 nan 4.420 nan 0.000 0.279 28 P C -0.947 176.415 177.300 0.104 0.000 1.318 28 P CA 0.550 63.791 63.100 0.235 0.000 0.819 28 P CB 0.089 31.899 31.700 0.184 0.000 0.927 29 I N 3.745 124.415 120.570 0.167 0.000 2.498 29 I HA 0.350 4.520 4.170 -0.001 0.000 0.290 29 I C 0.413 176.537 176.117 0.012 0.000 1.032 29 I CA -0.960 60.329 61.300 -0.019 0.000 1.073 29 I CB 2.567 40.455 38.000 -0.187 0.000 1.251 29 I HN 0.017 nan 8.210 nan 0.000 0.426 30 K N 5.613 125.982 120.400 -0.051 0.000 2.110 30 K HA 0.579 4.899 4.320 -0.001 0.000 0.263 30 K C -1.420 175.029 176.600 -0.251 0.000 0.975 30 K CA -0.624 55.678 56.287 0.026 0.000 0.895 30 K CB 1.964 34.534 32.500 0.117 0.000 1.060 30 K HN 0.371 nan 8.250 nan 0.000 0.448 31 Y N -0.283 120.117 120.300 0.166 0.000 2.570 31 Y HA 0.419 4.969 4.550 -0.001 0.000 0.345 31 Y C 0.650 176.578 175.900 0.046 0.000 1.014 31 Y CA -0.858 57.304 58.100 0.104 0.000 1.063 31 Y CB 1.560 40.080 38.460 0.099 0.000 1.272 31 Y HN 0.657 nan 8.280 nan 0.000 0.477 32 E N 1.359 121.663 120.200 0.173 0.000 2.195 32 E HA 0.664 5.014 4.350 -0.001 0.000 0.271 32 E C -1.312 175.292 176.600 0.006 0.000 0.923 32 E CA -1.150 55.265 56.400 0.026 0.000 0.790 32 E CB 1.966 31.668 29.700 0.004 0.000 1.155 32 E HN 0.649 nan 8.360 nan 0.000 0.402 33 M N 2.509 122.023 119.600 -0.144 0.000 2.146 33 M HA 0.236 4.716 4.480 -0.001 0.000 0.357 33 M C -0.503 175.763 176.300 -0.056 0.000 1.261 33 M CA -0.578 54.672 55.300 -0.084 0.000 1.106 33 M CB 1.395 33.921 32.600 -0.123 0.000 1.612 33 M HN 0.545 nan 8.290 nan 0.000 0.470 34 D N 4.654 125.054 120.400 -0.001 0.000 2.336 34 D HA 0.192 4.831 4.640 -0.001 0.000 0.249 34 D C 0.687 176.995 176.300 0.013 0.000 1.213 34 D CA 0.289 54.291 54.000 0.004 0.000 0.870 34 D CB 1.213 42.025 40.800 0.019 0.000 1.076 34 D HN 0.842 nan 8.370 nan 0.000 0.483 35 K N 3.655 124.059 120.400 0.008 0.000 2.097 35 K HA -0.161 4.159 4.320 -0.001 0.000 0.205 35 K C 2.229 178.849 176.600 0.034 0.000 1.050 35 K CA 1.946 58.250 56.287 0.029 0.000 0.938 35 K CB -0.998 31.520 32.500 0.029 0.000 0.718 35 K HN 0.553 nan 8.250 nan 0.000 0.442 36 K N 0.415 120.830 120.400 0.024 0.000 2.097 36 K HA 0.347 4.667 4.320 -0.001 0.000 0.205 36 K C 2.556 179.170 176.600 0.024 0.000 1.050 36 K CA 1.670 57.971 56.287 0.023 0.000 0.938 36 K CB -0.908 31.602 32.500 0.017 0.000 0.718 36 K HN 0.744 nan 8.250 nan 0.000 0.442 37 A N -0.542 122.291 122.820 0.023 0.000 2.081 37 A HA 0.442 4.762 4.320 -0.001 0.000 0.214 37 A C 2.086 179.686 177.584 0.026 0.000 1.158 37 A CA 1.072 53.123 52.037 0.023 0.000 0.724 37 A CB -0.602 18.412 19.000 0.023 0.000 0.826 37 A HN 1.569 nan 8.150 nan 0.000 0.463 38 G N -1.000 107.820 108.800 0.032 0.000 2.356 38 G HA2 0.125 4.084 3.960 -0.001 0.000 0.296 38 G HA3 0.125 4.084 3.960 -0.001 0.000 0.296 38 G C 0.181 175.099 174.900 0.030 0.000 1.022 38 G CA 0.705 45.828 45.100 0.037 0.000 0.961 38 G HN 1.641 nan 8.290 nan 0.000 0.510 39 A N -0.238 122.600 122.820 0.031 0.000 2.414 39 A HA 0.794 5.113 4.320 -0.001 0.000 0.306 39 A C -0.282 177.321 177.584 0.031 0.000 1.054 39 A CA -0.827 51.225 52.037 0.026 0.000 0.724 39 A CB 1.430 20.448 19.000 0.030 0.000 1.267 39 A HN 0.707 nan 8.150 nan 0.000 0.418 40 L N 2.865 124.092 121.223 0.006 0.000 2.410 40 L HA 0.296 4.635 4.340 -0.001 0.000 0.273 40 L C -0.270 176.682 176.870 0.137 0.000 1.144 40 L CA 0.083 54.922 54.840 -0.002 0.000 0.863 40 L CB 0.426 42.325 42.059 -0.266 0.000 1.140 40 L HN 0.438 nan 8.230 nan 0.000 0.463 41 I N 4.822 125.535 120.570 0.238 0.000 2.362 41 I HA 0.233 4.402 4.170 -0.001 0.000 0.289 41 I C 0.071 176.379 176.117 0.317 0.000 0.994 41 I CA -0.828 60.610 61.300 0.229 0.000 1.158 41 I CB 1.554 39.626 38.000 0.119 0.000 1.315 41 I HN 0.071 nan 8.210 nan 0.000 0.451 42 V N 6.300 126.361 119.914 0.245 0.000 2.540 42 V HA -0.056 4.064 4.120 -0.001 0.000 0.297 42 V C 1.081 177.176 176.094 0.003 0.000 1.024 42 V CA 0.550 62.882 62.300 0.053 0.000 1.105 42 V CB 0.677 32.571 31.823 0.119 0.000 0.938 42 V HN 0.798 nan 8.190 nan 0.000 0.482 43 D N 3.071 123.433 120.400 -0.064 0.000 2.431 43 D HA 0.146 4.785 4.640 -0.001 0.000 0.227 43 D C 0.721 177.004 176.300 -0.028 0.000 1.030 43 D CA 0.134 54.119 54.000 -0.024 0.000 0.897 43 D CB 0.519 41.323 40.800 0.007 0.000 1.058 43 D HN 0.533 nan 8.370 nan 0.000 0.500 44 R N -0.448 120.047 120.500 -0.008 0.000 2.764 44 R HA 0.246 4.586 4.340 -0.001 0.000 0.250 44 R C -2.159 174.252 176.300 0.185 0.000 1.122 44 R CA -0.492 55.633 56.100 0.041 0.000 1.022 44 R CB -0.278 30.029 30.300 0.013 0.000 1.266 44 R HN -0.262 nan 8.270 nan 0.000 0.454 45 F N 4.704 124.601 119.950 -0.088 0.000 2.404 45 F HA 0.497 5.024 4.527 -0.000 0.000 0.345 45 F C 0.176 175.842 175.800 -0.222 0.000 1.110 45 F CA -0.908 56.983 58.000 -0.182 0.000 1.130 45 F CB 0.924 39.810 39.000 -0.191 0.000 1.129 45 F HN 0.318 nan 8.300 nan 0.000 0.500 46 L N 3.501 124.630 121.223 -0.156 0.000 2.334 46 L HA 0.339 4.678 4.340 -0.001 0.000 0.272 46 L C -0.315 176.319 176.870 -0.393 0.000 1.020 46 L CA -0.612 54.132 54.840 -0.160 0.000 0.812 46 L CB 1.696 43.670 42.059 -0.142 0.000 1.264 46 L HN 0.558 nan 8.230 nan 0.000 0.439 47 Y N -1.163 119.133 120.300 -0.006 0.000 2.500 47 Y HA 0.066 4.615 4.550 -0.001 0.000 0.246 47 Y C 1.208 177.103 175.900 -0.010 0.000 1.146 47 Y CA -0.610 57.492 58.100 0.004 0.000 1.230 47 Y CB 0.546 39.015 38.460 0.014 0.000 1.214 47 Y HN 0.546 nan 8.280 nan 0.000 0.526 48 T N 0.336 114.918 114.554 0.048 0.000 2.932 48 T HA 0.084 4.434 4.350 -0.001 0.000 0.312 48 T C -2.245 172.472 174.700 0.028 0.000 1.071 48 T CA -1.493 60.622 62.100 0.025 0.000 1.128 48 T CB 1.003 69.857 68.868 -0.023 0.000 0.984 48 T HN 0.041 nan 8.240 nan 0.000 0.549 49 P HA 0.323 nan 4.420 nan 0.000 0.219 49 P C -0.854 176.476 177.300 0.050 0.000 1.832 49 P CA -0.164 62.959 63.100 0.039 0.000 1.014 49 P CB -0.163 31.559 31.700 0.036 0.000 1.939 50 M N 0.814 120.452 119.600 0.064 0.000 2.631 50 M HA 0.499 4.978 4.480 -0.001 0.000 0.288 50 M C -0.131 176.251 176.300 0.137 0.000 1.260 50 M CA -0.445 54.928 55.300 0.121 0.000 0.842 50 M CB 3.079 35.755 32.600 0.128 0.000 1.743 50 M HN -0.029 nan 8.290 nan 0.000 0.461 51 T N -2.067 112.559 114.554 0.120 0.000 2.909 51 T HA 0.547 4.896 4.350 -0.001 0.000 0.299 51 T C -1.008 173.452 174.700 -0.400 0.000 1.073 51 T CA -0.723 61.367 62.100 -0.017 0.000 0.999 51 T CB 0.889 69.749 68.868 -0.014 0.000 1.098 51 T HN 0.414 nan 8.240 nan 0.000 0.477 52 Y N 3.313 123.257 120.300 -0.592 0.000 2.717 52 Y HA 0.204 4.754 4.550 -0.001 0.000 0.330 52 Y C -1.045 174.472 175.900 -0.638 0.000 1.217 52 Y CA -0.993 56.475 58.100 -1.053 0.000 1.506 52 Y CB 0.761 38.853 38.460 -0.614 0.000 1.268 52 Y HN 0.522 nan 8.280 nan 0.000 0.561 53 P HA 0.181 nan 4.420 nan 0.000 0.261 53 P C 0.219 177.485 177.300 -0.057 0.000 1.268 53 P CA 0.647 63.622 63.100 -0.208 0.000 0.833 53 P CB 0.867 32.465 31.700 -0.170 0.000 1.231 54 G N -0.372 108.414 108.800 -0.024 0.000 2.606 54 G HA2 0.219 4.178 3.960 -0.001 0.000 0.300 54 G HA3 0.219 4.178 3.960 -0.001 0.000 0.300 54 G C -1.435 173.486 174.900 0.034 0.000 1.360 54 G CA -0.586 44.530 45.100 0.026 0.000 0.783 54 G HN -0.165 nan 8.290 nan 0.000 0.484 55 N N -0.065 118.645 118.700 0.018 0.000 2.497 55 N HA 0.318 5.057 4.740 -0.001 0.000 0.271 55 N C -1.557 173.988 175.510 0.058 0.000 1.142 55 N CA 0.235 53.282 53.050 -0.005 0.000 0.965 55 N CB 1.788 40.252 38.487 -0.038 0.000 1.077 55 N HN 0.457 nan 8.380 nan 0.000 0.462 56 Y N 0.636 120.845 120.300 -0.151 0.000 2.391 56 Y HA 0.609 5.159 4.550 -0.001 0.000 0.341 56 Y C 0.104 175.966 175.900 -0.065 0.000 0.965 56 Y CA -0.407 57.635 58.100 -0.096 0.000 1.067 56 Y CB 1.280 39.601 38.460 -0.232 0.000 1.199 56 Y HN 0.611 nan 8.280 nan 0.000 0.450 57 G N 3.683 112.177 108.800 -0.510 0.000 2.664 57 G HA2 0.502 4.461 3.960 -0.001 0.000 0.303 57 G HA3 0.502 4.461 3.960 -0.001 0.000 0.303 57 G C -1.959 172.768 174.900 -0.289 0.000 1.243 57 G CA -0.470 44.428 45.100 -0.336 0.000 0.826 57 G HN 0.819 nan 8.290 nan 0.000 0.498 58 F N -1.416 118.382 119.950 -0.253 0.000 2.643 58 F HA 0.823 5.350 4.527 -0.000 0.000 0.314 58 F C -1.063 174.653 175.800 -0.140 0.000 1.096 58 F CA -1.506 56.380 58.000 -0.190 0.000 0.953 58 F CB 1.777 40.690 39.000 -0.145 0.000 1.345 58 F HN 0.378 nan 8.300 nan 0.000 0.468 59 V N 3.533 123.444 119.914 -0.006 0.000 2.347 59 V HA 0.430 4.550 4.120 -0.001 0.000 0.280 59 V C -2.062 174.038 176.094 0.011 0.000 1.021 59 V CA -1.841 60.399 62.300 -0.100 0.000 0.847 59 V CB 1.132 32.933 31.823 -0.037 0.000 0.990 59 V HN 0.650 nan 8.190 nan 0.000 0.444 60 P HA 0.140 nan 4.420 nan 0.000 0.272 60 P C -0.249 176.867 177.300 -0.307 0.000 1.230 60 P CA 0.269 63.223 63.100 -0.243 0.000 0.788 60 P CB 0.305 31.666 31.700 -0.564 0.000 0.949 61 H N -2.375 116.740 119.070 0.076 0.000 2.839 61 H HA -0.104 4.452 4.556 -0.001 0.000 0.298 61 H C 0.151 175.485 175.328 0.009 0.000 1.224 61 H CA 1.215 57.281 56.048 0.029 0.000 1.144 61 H CB -2.874 26.896 29.762 0.013 0.000 1.372 61 H HN 0.638 nan 8.280 nan 0.000 0.408 62 T N -2.121 112.473 114.554 0.067 0.000 2.906 62 T HA 0.673 5.022 4.350 -0.001 0.000 0.295 62 T C -0.406 174.289 174.700 -0.009 0.000 1.061 62 T CA -1.119 60.988 62.100 0.012 0.000 1.000 62 T CB 3.129 71.991 68.868 -0.010 0.000 1.103 62 T HN 0.112 nan 8.240 nan 0.000 0.486 63 L N 2.457 123.650 121.223 -0.049 0.000 2.470 63 L HA 0.655 4.994 4.340 -0.001 0.000 0.268 63 L C 0.243 177.057 176.870 -0.093 0.000 0.964 63 L CA -0.211 54.598 54.840 -0.052 0.000 0.839 63 L CB 2.124 44.161 42.059 -0.035 0.000 1.276 63 L HN 1.132 nan 8.230 nan 0.000 0.403 64 S N 2.312 117.970 115.700 -0.071 0.000 2.655 64 S HA 0.324 4.794 4.470 -0.001 0.000 0.265 64 S C 0.810 175.383 174.600 -0.044 0.000 1.240 64 S CA -0.240 57.917 58.200 -0.071 0.000 0.986 64 S CB 0.658 63.861 63.200 0.005 0.000 0.985 64 S HN 0.706 nan 8.310 nan 0.000 0.562 65 E N 0.230 120.417 120.200 -0.021 0.000 2.153 65 E HA -0.131 4.219 4.350 -0.001 0.000 0.194 65 E C 0.392 176.992 176.600 -0.002 0.000 0.988 65 E CA 1.191 57.587 56.400 -0.007 0.000 0.811 65 E CB -0.188 29.520 29.700 0.014 0.000 0.746 65 E HN 0.610 nan 8.360 nan 0.000 0.466 66 D N -0.762 119.641 120.400 0.006 0.000 2.319 66 D HA 0.072 4.712 4.640 -0.001 0.000 0.230 66 D C 0.854 177.151 176.300 -0.006 0.000 1.094 66 D CA 0.602 54.603 54.000 0.002 0.000 0.856 66 D CB 0.586 41.390 40.800 0.007 0.000 0.915 66 D HN 0.286 nan 8.370 nan 0.000 0.517 67 G N 0.843 109.636 108.800 -0.012 0.000 2.132 67 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.234 67 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.234 67 G C -0.339 174.546 174.900 -0.025 0.000 0.989 67 G CA -0.276 44.813 45.100 -0.017 0.000 0.676 67 G HN 0.253 nan 8.290 nan 0.000 0.522 68 D N 0.075 120.461 120.400 -0.023 0.000 2.490 68 D HA 0.523 5.163 4.640 -0.001 0.000 0.232 68 D C -2.594 173.686 176.300 -0.034 0.000 1.053 68 D CA -1.392 52.585 54.000 -0.038 0.000 0.914 68 D CB 1.964 42.752 40.800 -0.021 0.000 1.431 68 D HN -0.018 nan 8.370 nan 0.000 0.483 69 P HA 0.104 nan 4.420 nan 0.000 0.268 69 P C 0.000 177.327 177.300 0.045 0.000 1.208 69 P CA -0.259 62.842 63.100 0.002 0.000 0.777 69 P CB 0.402 32.105 31.700 0.005 0.000 0.875 70 I N -1.291 119.319 120.570 0.066 0.000 2.634 70 I HA 0.300 4.470 4.170 -0.001 0.000 0.284 70 I C -0.286 175.899 176.117 0.113 0.000 1.124 70 I CA -0.100 61.261 61.300 0.102 0.000 1.417 70 I CB 0.395 38.454 38.000 0.098 0.000 1.396 70 I HN 0.082 nan 8.210 nan 0.000 0.571 71 D N 5.646 126.108 120.400 0.102 0.000 2.175 71 D HA 0.518 5.157 4.640 -0.001 0.000 0.248 71 D C -0.490 175.797 176.300 -0.022 0.000 1.047 71 D CA -0.173 53.823 54.000 -0.008 0.000 0.883 71 D CB 2.583 43.419 40.800 0.060 0.000 1.180 71 D HN 0.354 nan 8.370 nan 0.000 0.438 72 V N 2.482 122.310 119.914 -0.143 0.000 2.638 72 V HA 0.220 4.340 4.120 -0.001 0.000 0.306 72 V C -0.292 175.801 176.094 -0.000 0.000 1.052 72 V CA -0.912 61.360 62.300 -0.046 0.000 0.885 72 V CB 2.565 34.356 31.823 -0.053 0.000 0.999 72 V HN 0.378 nan 8.190 nan 0.000 0.424 73 L N 5.963 127.285 121.223 0.164 0.000 2.257 73 L HA 0.539 4.879 4.340 -0.001 0.000 0.290 73 L C -0.510 176.433 176.870 0.122 0.000 1.044 73 L CA -0.098 54.905 54.840 0.271 0.000 0.810 73 L CB 1.598 43.888 42.059 0.386 0.000 1.193 73 L HN 0.506 nan 8.230 nan 0.000 0.425 74 V N 5.342 125.293 119.914 0.060 0.000 2.368 74 V HA 0.112 4.231 4.120 -0.001 0.000 0.266 74 V C 0.744 176.816 176.094 -0.038 0.000 1.045 74 V CA -0.509 61.775 62.300 -0.028 0.000 0.899 74 V CB 0.842 32.620 31.823 -0.075 0.000 1.006 74 V HN 0.870 nan 8.190 nan 0.000 0.470 75 C N 6.021 125.280 119.300 -0.068 0.000 2.554 75 C HA 0.169 4.628 4.460 -0.001 0.000 0.434 75 C C 1.381 176.297 174.990 -0.124 0.000 1.316 75 C CA -1.059 57.931 59.018 -0.047 0.000 1.671 75 C CB -2.423 25.318 27.740 0.002 0.000 2.172 75 C HN 0.953 nan 8.230 nan 0.000 0.601 76 N N 0.630 119.231 118.700 -0.165 0.000 2.431 76 N HA 0.176 4.915 4.740 -0.001 0.000 0.289 76 N C 0.782 176.313 175.510 0.035 0.000 1.277 76 N CA 0.487 53.477 53.050 -0.101 0.000 0.972 76 N CB 0.422 38.817 38.487 -0.153 0.000 1.143 76 N HN 0.325 nan 8.380 nan 0.000 0.578 77 T N -3.873 110.733 114.554 0.088 0.000 2.978 77 T HA 0.265 4.615 4.350 -0.001 0.000 0.248 77 T C 0.706 175.425 174.700 0.032 0.000 1.018 77 T CA -0.233 61.903 62.100 0.059 0.000 1.026 77 T CB 0.259 69.170 68.868 0.070 0.000 1.032 77 T HN 0.368 nan 8.240 nan 0.000 0.485 78 R N 2.219 122.737 120.500 0.031 0.000 2.457 78 R HA 0.500 4.839 4.340 -0.001 0.000 0.284 78 R C -2.865 173.433 176.300 -0.003 0.000 1.024 78 R CA -2.182 53.925 56.100 0.012 0.000 1.025 78 R CB 0.491 30.799 30.300 0.013 0.000 1.063 78 R HN 0.211 nan 8.270 nan 0.000 0.493 79 P HA 0.069 nan 4.420 nan 0.000 0.271 79 P C -0.697 176.589 177.300 -0.023 0.000 1.216 79 P CA 0.155 63.245 63.100 -0.017 0.000 0.771 79 P CB 0.592 32.284 31.700 -0.014 0.000 0.864 80 L N 2.819 124.021 121.223 -0.034 0.000 2.334 80 L HA 0.489 4.829 4.340 -0.001 0.000 0.270 80 L C 0.613 177.456 176.870 -0.045 0.000 1.018 80 L CA -1.172 53.643 54.840 -0.042 0.000 0.811 80 L CB 0.842 42.867 42.059 -0.055 0.000 1.271 80 L HN 0.203 nan 8.230 nan 0.000 0.443 81 I N 2.174 122.717 120.570 -0.046 0.000 2.496 81 I HA 0.147 4.316 4.170 -0.001 0.000 0.285 81 I C -2.030 174.049 176.117 -0.064 0.000 1.080 81 I CA -1.650 59.621 61.300 -0.048 0.000 1.404 81 I CB 0.648 38.623 38.000 -0.042 0.000 1.403 81 I HN 0.232 nan 8.210 nan 0.000 0.539 82 P HA 0.050 nan 4.420 nan 0.000 0.265 82 P C 0.783 178.026 177.300 -0.095 0.000 1.193 82 P CA 0.591 63.632 63.100 -0.098 0.000 0.765 82 P CB 0.655 32.283 31.700 -0.120 0.000 0.823 83 G N 1.326 110.063 108.800 -0.104 0.000 2.199 83 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.254 83 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.254 83 G C 0.452 175.299 174.900 -0.088 0.000 0.982 83 G CA 0.004 45.050 45.100 -0.090 0.000 0.632 83 G HN 0.860 nan 8.290 nan 0.000 0.529 84 C N 0.010 119.257 119.300 -0.089 0.000 2.563 84 C HA 0.819 5.279 4.460 -0.001 0.000 0.358 84 C C 0.905 175.827 174.990 -0.113 0.000 1.336 84 C CA -0.704 58.264 59.018 -0.084 0.000 2.454 84 C CB 1.197 28.896 27.740 -0.069 0.000 2.448 84 C HN 0.764 nan 8.230 nan 0.000 0.670 85 V N 2.866 122.720 119.914 -0.100 0.000 2.459 85 V HA 0.541 4.660 4.120 -0.001 0.000 0.295 85 V C -0.046 175.992 176.094 -0.093 0.000 1.029 85 V CA -0.289 61.940 62.300 -0.118 0.000 0.874 85 V CB 1.265 33.027 31.823 -0.102 0.000 0.985 85 V HN 0.921 nan 8.190 nan 0.000 0.438 86 I N 3.752 124.258 120.570 -0.106 0.000 2.466 86 I HA 0.501 4.670 4.170 -0.001 0.000 0.289 86 I C -0.340 175.731 176.117 -0.076 0.000 1.026 86 I CA -0.572 60.676 61.300 -0.087 0.000 1.078 86 I CB 1.792 39.734 38.000 -0.097 0.000 1.249 86 I HN 0.720 nan 8.210 nan 0.000 0.429 87 N N 6.199 124.874 118.700 -0.042 0.000 2.458 87 N HA 0.489 5.229 4.740 -0.001 0.000 0.270 87 N C -0.951 174.542 175.510 -0.029 0.000 1.102 87 N CA -0.256 52.794 53.050 -0.000 0.000 0.967 87 N CB 1.089 39.649 38.487 0.120 0.000 1.078 87 N HN 0.421 nan 8.380 nan 0.000 0.471 88 V N 1.074 120.976 119.914 -0.021 0.000 3.102 88 V HA 0.675 4.795 4.120 -0.001 0.000 0.312 88 V C -0.650 175.444 176.094 0.000 0.000 1.135 88 V CA -1.113 61.165 62.300 -0.036 0.000 1.022 88 V CB 2.095 33.882 31.823 -0.059 0.000 1.056 88 V HN 0.494 nan 8.190 nan 0.000 0.436 89 R N 2.123 122.621 120.500 -0.004 0.000 2.246 89 R HA 0.492 4.832 4.340 -0.001 0.000 0.332 89 R C -2.837 173.480 176.300 0.029 0.000 0.974 89 R CA -1.863 54.252 56.100 0.025 0.000 0.837 89 R CB 1.811 32.128 30.300 0.029 0.000 1.145 89 R HN 0.565 nan 8.270 nan 0.000 0.467 90 P HA 0.048 nan 4.420 nan 0.000 0.268 90 P C 0.652 178.012 177.300 0.100 0.000 1.204 90 P CA 0.246 63.391 63.100 0.075 0.000 0.768 90 P CB 0.462 32.214 31.700 0.087 0.000 0.842 91 I N 0.116 120.758 120.570 0.119 0.000 4.327 91 I HA 0.571 4.741 4.170 -0.001 0.000 0.331 91 I C 0.504 176.762 176.117 0.236 0.000 1.348 91 I CA -0.093 61.298 61.300 0.152 0.000 1.152 91 I CB 0.686 38.753 38.000 0.112 0.000 1.151 91 I HN 0.402 nan 8.210 nan 0.000 0.410 92 G N 0.682 109.621 108.800 0.231 0.000 2.320 92 G HA2 0.479 4.439 3.960 -0.001 0.000 0.296 92 G HA3 0.479 4.439 3.960 -0.001 0.000 0.296 92 G C -1.932 173.089 174.900 0.202 0.000 1.306 92 G CA -0.383 44.879 45.100 0.270 0.000 0.836 92 G HN -0.057 nan 8.290 nan 0.000 0.517 93 V N 0.290 120.302 119.914 0.164 0.000 2.623 93 V HA 0.547 4.667 4.120 -0.001 0.000 0.304 93 V C -0.640 175.374 176.094 -0.134 0.000 1.054 93 V CA -0.691 61.622 62.300 0.022 0.000 0.882 93 V CB 1.653 33.476 31.823 -0.000 0.000 1.002 93 V HN 0.892 nan 8.190 nan 0.000 0.424 94 L N 6.434 127.456 121.223 -0.334 0.000 2.315 94 L HA 0.541 4.880 4.340 -0.001 0.000 0.283 94 L C -0.358 176.188 176.870 -0.539 0.000 1.089 94 L CA 0.506 54.877 54.840 -0.782 0.000 0.833 94 L CB 1.049 42.656 42.059 -0.754 0.000 1.170 94 L HN 0.485 nan 8.230 nan 0.000 0.442 95 V N 7.153 126.742 119.914 -0.541 0.000 2.384 95 V HA 0.553 4.672 4.120 -0.001 0.000 0.287 95 V C 0.197 176.106 176.094 -0.308 0.000 1.020 95 V CA -0.395 61.688 62.300 -0.362 0.000 0.850 95 V CB 1.326 32.952 31.823 -0.328 0.000 0.987 95 V HN 0.820 nan 8.190 nan 0.000 0.436 96 M N 3.062 122.527 119.600 -0.224 0.000 2.593 96 M HA 0.704 5.184 4.480 -0.001 0.000 0.290 96 M C -0.271 175.961 176.300 -0.114 0.000 1.244 96 M CA -0.476 54.722 55.300 -0.168 0.000 0.857 96 M CB 2.500 34.997 32.600 -0.172 0.000 1.738 96 M HN 0.657 nan 8.290 nan 0.000 0.461 97 E N 1.289 121.446 120.200 -0.071 0.000 2.183 97 E HA 0.635 4.985 4.350 -0.001 0.000 0.271 97 E C -1.503 174.972 176.600 -0.208 0.000 0.919 97 E CA -0.792 55.577 56.400 -0.052 0.000 0.781 97 E CB 1.585 31.343 29.700 0.097 0.000 1.140 97 E HN 0.728 nan 8.360 nan 0.000 0.402 98 D N -0.526 119.598 120.400 -0.461 0.000 2.904 98 D HA 0.229 4.869 4.640 -0.001 0.000 0.290 98 D C 0.401 175.939 176.300 -1.269 0.000 1.180 98 D CA -0.448 52.923 54.000 -1.048 0.000 1.065 98 D CB -0.003 40.423 40.800 -0.623 0.000 1.386 98 D HN 0.173 nan 8.370 nan 0.000 0.599 99 N N -0.783 117.168 118.700 -1.249 0.000 2.192 99 N HA -0.070 4.669 4.740 -0.001 0.000 0.188 99 N C 0.759 176.125 175.510 -0.241 0.000 1.013 99 N CA 1.407 54.086 53.050 -0.619 0.000 0.863 99 N CB -0.178 38.068 38.487 -0.402 0.000 0.990 99 N HN 0.275 nan 8.380 nan 0.000 0.430 100 S N -0.690 114.863 115.700 -0.245 0.000 2.575 100 S HA 0.493 4.963 4.470 -0.001 0.000 0.237 100 S C 0.997 175.545 174.600 -0.086 0.000 0.975 100 S CA 0.016 58.145 58.200 -0.118 0.000 0.960 100 S CB 0.183 63.322 63.200 -0.102 0.000 0.822 100 S HN 0.643 nan 8.310 nan 0.000 0.472 101 G N 2.424 111.163 108.800 -0.102 0.000 2.496 101 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.243 101 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.243 101 G C -0.314 174.545 174.900 -0.068 0.000 1.176 101 G CA -0.520 44.553 45.100 -0.045 0.000 0.940 101 G HN 0.424 nan 8.290 nan 0.000 0.573 102 K N 1.077 121.462 120.400 -0.026 0.000 2.401 102 K HA 0.436 4.756 4.320 -0.001 0.000 0.278 102 K C -1.070 175.508 176.600 -0.037 0.000 1.018 102 K CA 0.485 56.758 56.287 -0.024 0.000 0.981 102 K CB 0.521 33.032 32.500 0.020 0.000 0.933 102 K HN 0.592 nan 8.250 nan 0.000 0.477 103 D N 2.884 123.244 120.400 -0.066 0.000 2.936 103 D HA 0.238 4.878 4.640 -0.001 0.000 0.238 103 D C -1.602 174.627 176.300 -0.119 0.000 1.248 103 D CA -0.387 53.574 54.000 -0.065 0.000 0.903 103 D CB 1.181 41.933 40.800 -0.081 0.000 1.544 103 D HN 0.446 nan 8.370 nan 0.000 0.543 104 E N 2.432 122.566 120.200 -0.109 0.000 2.256 104 E HA 0.437 4.787 4.350 -0.001 0.000 0.268 104 E C -0.717 175.763 176.600 -0.201 0.000 0.877 104 E CA -0.973 55.279 56.400 -0.247 0.000 0.757 104 E CB 2.146 31.556 29.700 -0.482 0.000 1.183 104 E HN 0.151 nan 8.360 nan 0.000 0.418 105 K N 3.119 123.358 120.400 -0.269 0.000 2.463 105 K HA 0.429 4.748 4.320 -0.001 0.000 0.255 105 K C -0.403 176.121 176.600 -0.126 0.000 0.942 105 K CA -0.647 55.524 56.287 -0.193 0.000 0.814 105 K CB 1.958 34.224 32.500 -0.390 0.000 1.122 105 K HN 0.463 nan 8.250 nan 0.000 0.425 106 I N 3.762 124.321 120.570 -0.018 0.000 2.556 106 I HA 0.023 4.193 4.170 -0.001 0.000 0.284 106 I C 0.375 176.540 176.117 0.079 0.000 1.114 106 I CA -0.190 61.137 61.300 0.044 0.000 1.418 106 I CB 0.334 38.391 38.000 0.095 0.000 1.394 106 I HN 0.263 nan 8.210 nan 0.000 0.552 107 I N 5.715 126.363 120.570 0.130 0.000 2.385 107 I HA 0.613 4.783 4.170 -0.001 0.000 0.294 107 I C 0.358 176.537 176.117 0.103 0.000 0.988 107 I CA -0.243 61.150 61.300 0.155 0.000 1.265 107 I CB 1.084 39.230 38.000 0.244 0.000 1.388 107 I HN 0.638 nan 8.210 nan 0.000 0.480 108 A N 5.912 128.763 122.820 0.053 0.000 2.587 108 A HA 0.822 5.142 4.320 -0.001 0.000 0.293 108 A C -0.860 176.675 177.584 -0.081 0.000 1.087 108 A CA -0.560 51.477 52.037 0.001 0.000 0.692 108 A CB 1.933 20.929 19.000 -0.007 0.000 1.291 108 A HN 0.535 nan 8.150 nan 0.000 0.407 109 V N -1.684 118.153 119.914 -0.129 0.000 2.769 109 V HA 0.799 4.919 4.120 -0.001 0.000 0.312 109 V C -2.975 172.973 176.094 -0.244 0.000 1.058 109 V CA -2.865 59.256 62.300 -0.298 0.000 0.952 109 V CB 1.325 32.974 31.823 -0.290 0.000 1.019 109 V HN 0.621 nan 8.190 nan 0.000 0.445 110 P HA 0.164 nan 4.420 nan 0.000 0.265 110 P C 0.029 177.271 177.300 -0.096 0.000 1.193 110 P CA 0.510 63.499 63.100 -0.186 0.000 0.765 110 P CB 0.389 31.993 31.700 -0.159 0.000 0.823 111 S N 5.067 120.709 115.700 -0.096 0.000 2.584 111 S HA 0.096 4.566 4.470 -0.001 0.000 0.270 111 S C -1.114 173.450 174.600 -0.059 0.000 1.346 111 S CA -0.641 57.538 58.200 -0.034 0.000 1.018 111 S CB -0.171 63.064 63.200 0.058 0.000 0.899 111 S HN 0.454 nan 8.310 nan 0.000 0.542 112 P HA -0.080 nan 4.420 nan 0.000 0.233 112 P C 0.837 178.175 177.300 0.062 0.000 1.167 112 P CA 0.868 64.001 63.100 0.055 0.000 0.770 112 P CB -0.232 31.514 31.700 0.076 0.000 0.837 113 H N -1.002 118.081 119.070 0.022 0.000 2.547 113 H HA 0.184 4.739 4.556 -0.001 0.000 0.266 113 H C 1.331 176.668 175.328 0.015 0.000 0.988 113 H CA 0.185 56.242 56.048 0.015 0.000 1.147 113 H CB -0.699 29.069 29.762 0.010 0.000 1.365 113 H HN 0.175 nan 8.280 nan 0.000 0.589 114 L N 0.151 121.168 121.223 -0.344 0.000 2.463 114 L HA 0.180 4.520 4.340 -0.001 0.000 0.219 114 L C 0.609 177.433 176.870 -0.077 0.000 1.088 114 L CA 0.548 55.249 54.840 -0.231 0.000 0.849 114 L CB 0.645 42.537 42.059 -0.279 0.000 1.012 114 L HN 0.246 nan 8.230 nan 0.000 0.468 115 T N -1.562 112.970 114.554 -0.037 0.000 2.907 115 T HA 0.230 4.579 4.350 -0.001 0.000 0.344 115 T C -0.079 174.624 174.700 0.005 0.000 1.675 115 T CA -0.624 61.477 62.100 0.002 0.000 1.076 115 T CB 1.262 70.159 68.868 0.047 0.000 1.483 115 T HN 0.033 nan 8.240 nan 0.000 0.487 116 R N 1.124 121.612 120.500 -0.020 0.000 2.297 116 R HA 0.185 4.524 4.340 -0.001 0.000 0.197 116 R C 2.326 178.570 176.300 -0.093 0.000 0.943 116 R CA 0.089 56.168 56.100 -0.035 0.000 1.038 116 R CB 0.007 30.286 30.300 -0.036 0.000 0.957 116 R HN 0.483 nan 8.270 nan 0.000 0.484 117 R N 0.416 120.813 120.500 -0.172 0.000 2.096 117 R HA -0.149 4.190 4.340 -0.001 0.000 0.235 117 R C 0.439 176.391 176.300 -0.581 0.000 1.127 117 R CA 1.520 57.361 56.100 -0.432 0.000 0.968 117 R CB 0.101 30.003 30.300 -0.662 0.000 0.861 117 R HN 0.230 nan 8.270 nan 0.000 0.440 118 Y N 0.150 120.416 120.300 -0.057 0.000 2.636 118 Y HA 0.133 4.683 4.550 -0.000 0.000 0.260 118 Y C 1.260 177.092 175.900 -0.113 0.000 1.177 118 Y CA -0.291 57.763 58.100 -0.076 0.000 1.209 118 Y CB 0.370 38.787 38.460 -0.071 0.000 1.166 118 Y HN 0.261 nan 8.280 nan 0.000 0.531 119 E N 0.507 120.695 120.200 -0.020 0.000 2.274 119 E HA -0.120 4.229 4.350 -0.001 0.000 0.194 119 E C 1.121 177.659 176.600 -0.103 0.000 0.996 119 E CA 0.880 57.255 56.400 -0.043 0.000 0.840 119 E CB -0.080 29.618 29.700 -0.003 0.000 0.772 119 E HN 0.341 nan 8.360 nan 0.000 0.491 120 K N 0.452 120.804 120.400 -0.080 0.000 2.459 120 K HA 0.113 4.432 4.320 -0.001 0.000 0.193 120 K C 0.118 176.647 176.600 -0.117 0.000 1.030 120 K CA 0.045 56.303 56.287 -0.047 0.000 1.026 120 K CB 0.432 32.927 32.500 -0.009 0.000 0.809 120 K HN 0.187 nan 8.250 nan 0.000 0.504 121 I N 1.825 122.272 120.570 -0.205 0.000 2.301 121 I HA 0.057 4.227 4.170 -0.001 0.000 0.292 121 I C 0.854 176.767 176.117 -0.339 0.000 1.046 121 I CA 0.135 61.344 61.300 -0.151 0.000 1.282 121 I CB 0.443 38.440 38.000 -0.005 0.000 1.409 121 I HN 0.151 nan 8.210 nan 0.000 0.484 122 H N 2.664 121.751 119.070 0.028 0.000 3.205 122 H HA 0.246 4.802 4.556 -0.001 0.000 0.252 122 H C -0.273 175.078 175.328 0.038 0.000 1.015 122 H CA 0.015 56.084 56.048 0.034 0.000 1.192 122 H CB 1.723 31.500 29.762 0.025 0.000 1.474 122 H HN 0.521 nan 8.280 nan 0.000 0.484 123 D N -0.578 119.890 120.400 0.113 0.000 2.547 123 D HA 0.090 4.729 4.640 -0.001 0.000 0.231 123 D C 0.960 177.251 176.300 -0.014 0.000 1.099 123 D CA -0.780 53.258 54.000 0.063 0.000 0.901 123 D CB 1.490 42.277 40.800 -0.021 0.000 1.478 123 D HN 0.019 nan 8.370 nan 0.000 0.471 124 Y N 0.039 120.318 120.300 -0.034 0.000 2.333 124 Y HA -0.095 4.455 4.550 -0.000 0.000 0.290 124 Y C 1.863 177.645 175.900 -0.197 0.000 1.144 124 Y CA 1.672 59.683 58.100 -0.147 0.000 1.228 124 Y CB -1.327 36.990 38.460 -0.239 0.000 0.985 124 Y HN 0.318 nan 8.280 nan 0.000 0.542 125 T N -3.138 110.880 114.554 -0.894 0.000 3.007 125 T HA -0.125 4.225 4.350 -0.001 0.000 0.270 125 T C 1.100 175.624 174.700 -0.294 0.000 1.107 125 T CA 1.090 62.794 62.100 -0.660 0.000 1.118 125 T CB -0.440 68.041 68.868 -0.645 0.000 0.889 125 T HN 0.384 nan 8.240 nan 0.000 0.506 126 D N 0.666 120.951 120.400 -0.191 0.000 2.312 126 D HA 0.093 4.733 4.640 -0.001 0.000 0.211 126 D C 0.818 177.078 176.300 -0.067 0.000 0.964 126 D CA 0.492 54.436 54.000 -0.092 0.000 0.877 126 D CB -0.077 40.700 40.800 -0.038 0.000 0.924 126 D HN 0.379 nan 8.370 nan 0.000 0.515 127 M N 1.072 120.625 119.600 -0.078 0.000 2.228 127 M HA 0.234 4.713 4.480 -0.001 0.000 0.326 127 M C -2.142 174.127 176.300 -0.051 0.000 1.122 127 M CA -2.079 53.198 55.300 -0.039 0.000 1.161 127 M CB -0.267 32.314 32.600 -0.032 0.000 1.437 127 M HN -0.305 nan 8.290 nan 0.000 0.465 128 P HA 0.042 nan 4.420 nan 0.000 0.268 128 P C 0.409 177.694 177.300 -0.024 0.000 1.204 128 P CA 0.144 63.232 63.100 -0.020 0.000 0.768 128 P CB 0.437 32.136 31.700 -0.001 0.000 0.842 129 E N 3.183 123.368 120.200 -0.025 0.000 2.097 129 E HA -0.237 4.112 4.350 -0.001 0.000 0.196 129 E C 1.523 178.135 176.600 0.020 0.000 1.000 129 E CA 1.393 57.783 56.400 -0.015 0.000 0.804 129 E CB -0.734 28.962 29.700 -0.005 0.000 0.740 129 E HN 0.382 nan 8.360 nan 0.000 0.454 130 I N 0.391 120.975 120.570 0.023 0.000 2.286 130 I HA -0.226 3.944 4.170 -0.001 0.000 0.248 130 I C 1.950 178.101 176.117 0.056 0.000 1.115 130 I CA 1.736 63.059 61.300 0.038 0.000 1.392 130 I CB -0.556 37.458 38.000 0.023 0.000 1.065 130 I HN 0.154 nan 8.210 nan 0.000 0.418 131 T N 0.819 115.401 114.554 0.047 0.000 2.777 131 T HA -0.108 4.242 4.350 -0.001 0.000 0.266 131 T C 1.951 176.715 174.700 0.108 0.000 1.040 131 T CA 1.654 63.794 62.100 0.067 0.000 1.141 131 T CB -0.324 68.575 68.868 0.052 0.000 0.868 131 T HN 0.303 nan 8.240 nan 0.000 0.444 132 L N 0.371 121.638 121.223 0.072 0.000 2.093 132 L HA -0.062 4.278 4.340 -0.001 0.000 0.208 132 L C 2.624 179.689 176.870 0.325 0.000 1.085 132 L CA 1.325 56.233 54.840 0.114 0.000 0.755 132 L CB -0.462 41.496 42.059 -0.168 0.000 0.904 132 L HN 0.204 nan 8.230 nan 0.000 0.435 133 K N -0.271 120.262 120.400 0.223 0.000 2.148 133 K HA -0.167 4.152 4.320 -0.001 0.000 0.204 133 K C 2.177 178.929 176.600 0.253 0.000 1.050 133 K CA 1.101 57.536 56.287 0.247 0.000 0.942 133 K CB -0.043 32.553 32.500 0.159 0.000 0.724 133 K HN 0.380 nan 8.250 nan 0.000 0.446 134 Q N 0.548 120.465 119.800 0.195 0.000 2.079 134 Q HA -0.108 4.232 4.340 -0.001 0.000 0.200 134 Q C 2.131 178.278 176.000 0.246 0.000 0.974 134 Q CA 1.232 57.142 55.803 0.179 0.000 0.840 134 Q CB -0.104 28.697 28.738 0.105 0.000 0.898 134 Q HN 0.301 nan 8.270 nan 0.000 0.430 135 I N 0.699 121.439 120.570 0.284 0.000 2.127 135 I HA -0.312 3.858 4.170 -0.001 0.000 0.241 135 I C 2.452 178.830 176.117 0.434 0.000 1.075 135 I CA 1.160 62.682 61.300 0.370 0.000 1.334 135 I CB -0.447 37.835 38.000 0.471 0.000 1.040 135 I HN 0.170 nan 8.210 nan 0.000 0.405 136 A N -0.248 122.815 122.820 0.405 0.000 1.902 136 A HA -0.287 4.032 4.320 -0.001 0.000 0.217 136 A C 2.354 180.072 177.584 0.223 0.000 1.181 136 A CA 1.769 53.960 52.037 0.258 0.000 0.623 136 A CB -1.077 18.069 19.000 0.243 0.000 0.818 136 A HN 0.535 nan 8.150 nan 0.000 0.443 137 H N -1.812 117.372 119.070 0.190 0.000 2.353 137 H HA -0.168 4.388 4.556 -0.001 0.000 0.300 137 H C 1.950 177.374 175.328 0.159 0.000 1.090 137 H CA 2.066 58.235 56.048 0.202 0.000 1.327 137 H CB -0.319 29.566 29.762 0.205 0.000 1.383 137 H HN 0.492 nan 8.280 nan 0.000 0.508 138 F N 0.762 120.709 119.950 -0.005 0.000 2.069 138 F HA -0.222 4.305 4.527 -0.001 0.000 0.298 138 F C 2.056 177.579 175.800 -0.462 0.000 1.113 138 F CA 1.607 59.418 58.000 -0.315 0.000 1.214 138 F CB -0.856 37.782 39.000 -0.604 0.000 0.978 138 F HN 0.023 nan 8.300 nan 0.000 0.474 139 F N 0.689 120.544 119.950 -0.159 0.000 2.293 139 F HA -0.088 4.439 4.527 -0.001 0.000 0.300 139 F C 2.505 178.208 175.800 -0.162 0.000 1.086 139 F CA 1.477 59.336 58.000 -0.236 0.000 1.375 139 F CB -0.897 38.037 39.000 -0.111 0.000 1.045 139 F HN 0.127 nan 8.300 nan 0.000 0.516 140 E N -0.933 119.194 120.200 -0.121 0.000 2.150 140 E HA -0.181 4.169 4.350 -0.001 0.000 0.193 140 E C 1.507 177.783 176.600 -0.539 0.000 0.985 140 E CA 1.179 57.366 56.400 -0.354 0.000 0.814 140 E CB 0.033 29.424 29.700 -0.514 0.000 0.752 140 E HN 0.441 nan 8.360 nan 0.000 0.466 141 H N -1.931 117.007 119.070 -0.219 0.000 3.046 141 H HA 0.011 4.567 4.556 -0.001 0.000 0.262 141 H C 1.313 176.509 175.328 -0.221 0.000 1.044 141 H CA 0.458 56.362 56.048 -0.240 0.000 1.209 141 H CB 0.060 29.594 29.762 -0.381 0.000 1.507 141 H HN 0.385 nan 8.280 nan 0.000 0.507 142 Y N 1.433 121.427 120.300 -0.509 0.000 2.421 142 Y HA 0.079 4.629 4.550 -0.000 0.000 0.292 142 Y C 1.192 176.887 175.900 -0.342 0.000 1.136 142 Y CA 0.510 58.245 58.100 -0.608 0.000 1.255 142 Y CB 0.003 37.689 38.460 -1.291 0.000 0.991 142 Y HN -0.155 nan 8.280 nan 0.000 0.552 143 K N 0.571 120.638 120.400 -0.554 0.000 2.446 143 K HA 0.020 4.340 4.320 -0.001 0.000 0.203 143 K C 0.349 176.829 176.600 -0.200 0.000 1.027 143 K CA 0.130 56.143 56.287 -0.456 0.000 1.166 143 K CB 0.179 32.374 32.500 -0.508 0.000 0.869 143 K HN 0.253 nan 8.250 nan 0.000 0.504 144 D N 1.069 121.400 120.400 -0.115 0.000 2.263 144 D HA -0.106 4.533 4.640 -0.001 0.000 0.208 144 D C 1.254 177.543 176.300 -0.018 0.000 0.971 144 D CA 1.021 55.006 54.000 -0.026 0.000 0.867 144 D CB 0.251 41.072 40.800 0.035 0.000 0.929 144 D HN 0.234 nan 8.370 nan 0.000 0.492 145 L N 0.458 121.664 121.223 -0.029 0.000 2.607 145 L HA 0.103 4.443 4.340 -0.001 0.000 0.228 145 L C 0.395 177.260 176.870 -0.009 0.000 1.123 145 L CA 0.080 54.918 54.840 -0.003 0.000 0.890 145 L CB 0.177 42.254 42.059 0.029 0.000 1.103 145 L HN -0.206 nan 8.230 nan 0.000 0.468 146 E N 1.697 121.875 120.200 -0.037 0.000 2.259 146 E HA 0.220 4.570 4.350 -0.001 0.000 0.281 146 E C -2.161 174.425 176.600 -0.024 0.000 1.037 146 E CA -2.109 54.268 56.400 -0.038 0.000 0.854 146 E CB 0.578 30.230 29.700 -0.081 0.000 1.051 146 E HN -0.085 nan 8.360 nan 0.000 0.409 147 P HA -0.004 nan 4.420 nan 0.000 0.260 147 P C 0.786 178.093 177.300 0.011 0.000 1.185 147 P CA 0.895 63.994 63.100 -0.001 0.000 0.763 147 P CB 0.355 32.051 31.700 -0.007 0.000 0.776 148 G N 2.409 111.235 108.800 0.044 0.000 2.205 148 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.261 148 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.261 148 G C 0.173 175.152 174.900 0.133 0.000 0.980 148 G CA -0.258 44.902 45.100 0.099 0.000 0.632 148 G HN 0.497 nan 8.290 nan 0.000 0.533 149 K N 1.026 121.444 120.400 0.030 0.000 2.339 149 K HA 0.364 4.684 4.320 -0.001 0.000 0.286 149 K C 0.359 176.982 176.600 0.037 0.000 1.050 149 K CA 0.104 56.347 56.287 -0.073 0.000 0.956 149 K CB 0.715 33.133 32.500 -0.136 0.000 0.990 149 K HN 0.629 nan 8.250 nan 0.000 0.475 150 W N 0.757 122.020 121.300 -0.062 0.000 3.032 150 W HA 0.595 5.254 4.660 -0.001 0.000 0.335 150 W C -1.486 174.990 176.519 -0.072 0.000 1.154 150 W CA -1.073 56.232 57.345 -0.065 0.000 1.204 150 W CB 0.519 29.950 29.460 -0.049 0.000 1.416 150 W HN 0.007 nan 8.180 nan 0.000 0.521 151 V N 1.888 121.869 119.914 0.112 0.000 2.686 151 V HA 0.716 4.836 4.120 -0.001 0.000 0.306 151 V C -0.206 175.958 176.094 0.117 0.000 1.065 151 V CA -0.797 61.492 62.300 -0.018 0.000 0.894 151 V CB 1.150 32.913 31.823 -0.100 0.000 1.004 151 V HN 0.713 nan 8.190 nan 0.000 0.424 152 K N 4.384 124.863 120.400 0.133 0.000 2.376 152 K HA 0.787 5.106 4.320 -0.001 0.000 0.257 152 K C -0.815 175.776 176.600 -0.015 0.000 0.939 152 K CA -0.626 55.714 56.287 0.089 0.000 0.809 152 K CB 1.506 34.110 32.500 0.173 0.000 1.121 152 K HN 0.594 nan 8.250 nan 0.000 0.425 153 I N 3.275 123.810 120.570 -0.059 0.000 2.416 153 I HA 0.314 4.484 4.170 -0.001 0.000 0.288 153 I C 1.143 177.189 176.117 -0.119 0.000 1.051 153 I CA -0.183 61.040 61.300 -0.128 0.000 1.375 153 I CB 0.752 38.671 38.000 -0.134 0.000 1.407 153 I HN 0.852 nan 8.210 nan 0.000 0.516 154 G N 5.804 114.500 108.800 -0.174 0.000 2.543 154 G HA2 0.217 4.177 3.960 -0.001 0.000 0.267 154 G HA3 0.217 4.177 3.960 -0.001 0.000 0.267 154 G C -0.389 174.397 174.900 -0.191 0.000 1.406 154 G CA -0.515 44.497 45.100 -0.148 0.000 1.048 154 G HN 0.557 nan 8.290 nan 0.000 0.548 155 D N 0.099 120.414 120.400 -0.141 0.000 2.351 155 D HA 0.103 4.742 4.640 -0.001 0.000 0.251 155 D C -0.251 175.945 176.300 -0.174 0.000 1.137 155 D CA 0.213 54.161 54.000 -0.086 0.000 0.879 155 D CB 0.928 41.705 40.800 -0.039 0.000 1.181 155 D HN 0.203 nan 8.370 nan 0.000 0.448 156 W N 1.258 122.403 121.300 -0.258 0.000 2.293 156 W HA 0.213 4.873 4.660 -0.000 0.000 0.342 156 W C 1.366 177.605 176.519 -0.467 0.000 1.274 156 W CA -0.073 56.979 57.345 -0.488 0.000 1.290 156 W CB 0.375 29.250 29.460 -0.975 0.000 1.176 156 W HN 0.263 nan 8.180 nan 0.000 0.570 157 G N 2.706 111.372 108.800 -0.224 0.000 2.356 157 G HA2 0.332 4.291 3.960 -0.001 0.000 0.298 157 G HA3 0.332 4.291 3.960 -0.001 0.000 0.298 157 G C -0.456 174.516 174.900 0.121 0.000 1.145 157 G CA -0.777 44.215 45.100 -0.180 0.000 0.850 157 G HN 0.518 nan 8.290 nan 0.000 0.487 158 D N 0.044 120.619 120.400 0.292 0.000 2.414 158 D HA 0.028 4.668 4.640 -0.001 0.000 0.259 158 D C 1.538 178.041 176.300 0.339 0.000 1.269 158 D CA -0.261 54.001 54.000 0.437 0.000 1.028 158 D CB 0.469 41.470 40.800 0.335 0.000 1.093 158 D HN 0.578 nan 8.370 nan 0.000 0.545 159 E N -0.430 119.936 120.200 0.278 0.000 2.160 159 E HA -0.267 4.082 4.350 -0.001 0.000 0.195 159 E C 0.839 177.547 176.600 0.180 0.000 0.991 159 E CA 1.319 57.845 56.400 0.210 0.000 0.810 159 E CB -0.275 29.527 29.700 0.171 0.000 0.742 159 E HN 0.380 nan 8.360 nan 0.000 0.466 160 D N 0.315 120.821 120.400 0.178 0.000 2.117 160 D HA -0.156 4.484 4.640 -0.001 0.000 0.198 160 D C 1.768 178.169 176.300 0.169 0.000 0.982 160 D CA 1.016 55.105 54.000 0.148 0.000 0.828 160 D CB -0.480 40.398 40.800 0.129 0.000 0.967 160 D HN 0.260 nan 8.370 nan 0.000 0.464 161 Y N 1.952 122.315 120.300 0.104 0.000 2.165 161 Y HA -0.246 4.304 4.550 -0.001 0.000 0.286 161 Y C 2.298 178.275 175.900 0.128 0.000 1.155 161 Y CA 1.828 59.989 58.100 0.102 0.000 1.164 161 Y CB -0.342 38.163 38.460 0.075 0.000 0.978 161 Y HN -0.051 nan 8.280 nan 0.000 0.513 162 A N 0.483 123.407 122.820 0.174 0.000 1.883 162 A HA -0.217 4.103 4.320 -0.001 0.000 0.217 162 A C 2.325 179.968 177.584 0.099 0.000 1.186 162 A CA 1.961 54.072 52.037 0.123 0.000 0.624 162 A CB -0.654 18.445 19.000 0.165 0.000 0.822 162 A HN 0.540 nan 8.150 nan 0.000 0.444 163 R N -0.661 119.888 120.500 0.082 0.000 2.092 163 R HA -0.112 4.228 4.340 -0.001 0.000 0.231 163 R C 2.385 178.696 176.300 0.017 0.000 1.119 163 R CA 1.568 57.701 56.100 0.056 0.000 0.970 163 R CB -0.254 30.081 30.300 0.058 0.000 0.864 163 R HN 0.640 nan 8.270 nan 0.000 0.440 164 K N 0.352 120.747 120.400 -0.009 0.000 2.026 164 K HA -0.190 4.130 4.320 -0.001 0.000 0.208 164 K C 1.902 178.454 176.600 -0.080 0.000 1.048 164 K CA 1.453 57.712 56.287 -0.047 0.000 0.929 164 K CB -0.257 32.208 32.500 -0.059 0.000 0.713 164 K HN 0.011 nan 8.250 nan 0.000 0.439 165 F N 1.760 121.517 119.950 -0.322 0.000 2.120 165 F HA -0.224 4.303 4.527 -0.001 0.000 0.300 165 F C 1.781 177.498 175.800 -0.138 0.000 1.095 165 F CA 1.640 59.466 58.000 -0.290 0.000 1.249 165 F CB -0.122 38.642 39.000 -0.393 0.000 0.995 165 F HN 0.030 nan 8.300 nan 0.000 0.480 166 I N -1.169 119.367 120.570 -0.057 0.000 2.252 166 I HA -0.264 3.906 4.170 -0.001 0.000 0.245 166 I C 2.284 178.326 176.117 -0.126 0.000 1.102 166 I CA 0.937 62.179 61.300 -0.098 0.000 1.385 166 I CB -0.574 37.435 38.000 0.015 0.000 1.064 166 I HN -0.047 nan 8.210 nan 0.000 0.414 167 V N 0.921 120.784 119.914 -0.085 0.000 2.287 167 V HA -0.309 3.811 4.120 -0.001 0.000 0.248 167 V C 2.358 178.389 176.094 -0.105 0.000 1.053 167 V CA 2.020 64.277 62.300 -0.072 0.000 1.027 167 V CB -0.657 31.140 31.823 -0.043 0.000 0.646 167 V HN 0.444 nan 8.190 nan 0.000 0.447 168 E N 0.034 120.145 120.200 -0.148 0.000 2.118 168 E HA -0.235 4.115 4.350 -0.001 0.000 0.195 168 E C 2.233 178.712 176.600 -0.200 0.000 0.992 168 E CA 1.419 57.719 56.400 -0.167 0.000 0.804 168 E CB -0.307 29.279 29.700 -0.191 0.000 0.741 168 E HN 0.634 nan 8.360 nan 0.000 0.458 169 A N 0.670 123.319 122.820 -0.285 0.000 1.970 169 A HA -0.064 4.256 4.320 -0.001 0.000 0.216 169 A C 2.092 179.599 177.584 -0.128 0.000 1.170 169 A CA 0.570 52.457 52.037 -0.249 0.000 0.645 169 A CB -0.301 18.490 19.000 -0.349 0.000 0.816 169 A HN 0.106 nan 8.150 nan 0.000 0.447 170 I N -0.189 120.321 120.570 -0.100 0.000 2.226 170 I HA -0.204 3.966 4.170 -0.001 0.000 0.245 170 I C 2.382 178.475 176.117 -0.040 0.000 1.100 170 I CA 1.182 62.455 61.300 -0.046 0.000 1.374 170 I CB -0.204 37.777 38.000 -0.032 0.000 1.057 170 I HN 0.261 nan 8.210 nan 0.000 0.413 171 E N 0.503 120.671 120.200 -0.054 0.000 2.072 171 E HA -0.200 4.150 4.350 -0.001 0.000 0.190 171 E C 2.194 178.769 176.600 -0.042 0.000 0.982 171 E CA 0.832 57.207 56.400 -0.043 0.000 0.803 171 E CB -0.364 29.309 29.700 -0.044 0.000 0.755 171 E HN 0.396 nan 8.360 nan 0.000 0.453 172 R N 0.636 121.101 120.500 -0.059 0.000 2.117 172 R HA -0.127 4.213 4.340 -0.001 0.000 0.243 172 R C 2.123 178.401 176.300 -0.036 0.000 1.143 172 R CA 1.471 57.539 56.100 -0.053 0.000 0.968 172 R CB -0.148 30.106 30.300 -0.076 0.000 0.863 172 R HN 0.135 nan 8.270 nan 0.000 0.444 173 A N 0.289 123.091 122.820 -0.030 0.000 2.066 173 A HA 0.031 4.351 4.320 -0.001 0.000 0.218 173 A C 1.387 178.969 177.584 -0.004 0.000 1.157 173 A CA 1.479 53.512 52.037 -0.007 0.000 0.670 173 A CB -0.445 18.565 19.000 0.017 0.000 0.804 173 A HN 0.430 nan 8.150 nan 0.000 0.453 174 K N 0.000 120.392 120.400 -0.013 0.000 2.780 174 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 174 K CA 0.000 56.278 56.287 -0.015 0.000 0.838 174 K CB 0.000 32.489 32.500 -0.019 0.000 1.064 174 K HN 0.000 nan 8.250 nan 0.000 0.543