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_J 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 0.000 176.318 176.300 0.030 0.000 1.140 1 M CA 0.000 55.312 55.300 0.020 0.000 0.988 1 M CB 0.000 32.608 32.600 0.014 0.000 1.302 2 N N 2.336 121.054 118.700 0.029 0.000 2.602 2 N HA 0.440 5.180 4.740 -0.000 0.000 0.238 2 N C 0.163 175.707 175.510 0.057 0.000 1.084 2 N CA -0.378 52.697 53.050 0.041 0.000 0.952 2 N CB 0.119 38.626 38.487 0.034 0.000 1.244 2 N HN 0.855 nan 8.380 nan 0.000 0.512 3 I N 0.735 121.348 120.570 0.071 0.000 2.399 3 I HA -0.251 3.919 4.170 -0.000 0.000 0.254 3 I C 0.958 177.182 176.117 0.177 0.000 1.146 3 I CA 0.936 62.284 61.300 0.080 0.000 1.412 3 I CB 0.022 38.073 38.000 0.085 0.000 1.076 3 I HN 0.417 nan 8.210 nan 0.000 0.432 4 D N 0.763 121.282 120.400 0.199 0.000 2.312 4 D HA -0.041 4.599 4.640 -0.000 0.000 0.211 4 D C 2.027 178.398 176.300 0.119 0.000 0.964 4 D CA 0.911 55.039 54.000 0.213 0.000 0.877 4 D CB 0.105 40.963 40.800 0.097 0.000 0.924 4 D HN 0.337 nan 8.370 nan 0.000 0.515 5 A N -0.207 122.671 122.820 0.096 0.000 2.218 5 A HA 0.147 4.467 4.320 -0.000 0.000 0.209 5 A C 0.921 178.547 177.584 0.071 0.000 1.168 5 A CA -0.038 52.033 52.037 0.057 0.000 0.804 5 A CB -0.058 18.962 19.000 0.034 0.000 0.834 5 A HN 0.127 nan 8.150 nan 0.000 0.482 6 I N 1.478 122.122 120.570 0.124 0.000 2.315 6 I HA 0.180 4.350 4.170 -0.000 0.000 0.291 6 I C 0.742 176.964 176.117 0.176 0.000 1.006 6 I CA -0.425 60.929 61.300 0.090 0.000 1.265 6 I CB 1.664 39.670 38.000 0.010 0.000 1.387 6 I HN 0.241 nan 8.210 nan 0.000 0.475 7 S N 6.012 121.770 115.700 0.096 0.000 2.603 7 S HA 0.336 4.806 4.470 -0.000 0.000 0.268 7 S C 1.135 175.803 174.600 0.112 0.000 1.317 7 S CA -0.512 57.752 58.200 0.106 0.000 1.012 7 S CB 0.949 64.171 63.200 0.038 0.000 0.926 7 S HN 0.557 nan 8.310 nan 0.000 0.539 8 I N 1.981 122.634 120.570 0.138 0.000 2.361 8 I HA 0.156 4.326 4.170 -0.000 0.000 0.251 8 I C 1.519 177.653 176.117 0.029 0.000 1.133 8 I CA 1.259 62.610 61.300 0.085 0.000 1.413 8 I CB -0.808 37.240 38.000 0.081 0.000 1.073 8 I HN 0.953 nan 8.210 nan 0.000 0.424 9 G N -1.569 107.247 108.800 0.027 0.000 2.320 9 G HA2 0.117 4.076 3.960 -0.000 0.000 0.297 9 G HA3 0.117 4.076 3.960 -0.000 0.000 0.297 9 G C -0.047 174.859 174.900 0.011 0.000 1.344 9 G CA -0.064 45.046 45.100 0.016 0.000 0.851 9 G HN -0.162 nan 8.290 nan 0.000 0.567 10 S N -0.227 115.477 115.700 0.006 0.000 2.348 10 S HA 0.084 4.554 4.470 -0.000 0.000 0.219 10 S C 0.903 175.501 174.600 -0.003 0.000 1.033 10 S CA 0.886 59.082 58.200 -0.007 0.000 0.974 10 S CB -0.087 63.098 63.200 -0.024 0.000 0.868 10 S HN 0.505 nan 8.310 nan 0.000 0.459 11 N N 1.448 120.152 118.700 0.006 0.000 2.703 11 N HA 0.282 5.022 4.740 -0.000 0.000 0.283 11 N C -3.205 172.314 175.510 0.016 0.000 1.851 11 N CA -0.955 52.099 53.050 0.008 0.000 0.826 11 N CB 1.409 39.901 38.487 0.008 0.000 1.239 11 N HN 0.191 nan 8.380 nan 0.000 0.495 12 P HA 0.115 nan 4.420 nan 0.000 0.266 12 P C -1.821 175.488 177.300 0.015 0.000 1.195 12 P CA -0.610 62.500 63.100 0.017 0.000 0.768 12 P CB 0.468 32.176 31.700 0.013 0.000 0.838 13 P HA 0.123 nan 4.420 nan 0.000 0.263 13 P C 0.601 177.926 177.300 0.041 0.000 1.448 13 P CA 0.250 63.368 63.100 0.029 0.000 0.983 13 P CB 0.457 32.175 31.700 0.030 0.000 1.481 14 E N 1.197 121.422 120.200 0.041 0.000 2.106 14 E HA -0.056 4.293 4.350 -0.000 0.000 0.192 14 E C 0.782 177.417 176.600 0.058 0.000 0.984 14 E CA 1.198 57.631 56.400 0.054 0.000 0.806 14 E CB -0.080 29.651 29.700 0.051 0.000 0.750 14 E HN 0.599 nan 8.360 nan 0.000 0.458 15 D N -0.760 119.669 120.400 0.047 0.000 2.645 15 D HA 0.371 5.011 4.640 -0.000 0.000 0.228 15 D C -0.166 176.152 176.300 0.031 0.000 1.148 15 D CA -0.900 53.128 54.000 0.047 0.000 0.860 15 D CB 2.495 43.335 40.800 0.067 0.000 1.548 15 D HN -0.127 nan 8.370 nan 0.000 0.460 16 V N -1.508 118.416 119.914 0.018 0.000 3.049 16 V HA 0.607 4.727 4.120 -0.000 0.000 0.309 16 V C -1.053 175.027 176.094 -0.024 0.000 1.148 16 V CA -1.136 61.164 62.300 -0.000 0.000 0.990 16 V CB 1.500 33.320 31.823 -0.004 0.000 1.039 16 V HN 0.602 nan 8.190 nan 0.000 0.430 17 N N 0.914 119.586 118.700 -0.045 0.000 2.434 17 N HA 0.668 5.408 4.740 -0.000 0.000 0.272 17 N C -0.969 174.446 175.510 -0.158 0.000 1.040 17 N CA -0.498 52.502 53.050 -0.083 0.000 0.956 17 N CB 1.974 40.417 38.487 -0.073 0.000 1.108 17 N HN 0.655 nan 8.380 nan 0.000 0.481 18 V N 3.637 123.441 119.914 -0.184 0.000 2.417 18 V HA 0.359 4.479 4.120 -0.000 0.000 0.291 18 V C 0.078 175.969 176.094 -0.338 0.000 1.024 18 V CA -0.707 61.432 62.300 -0.268 0.000 0.861 18 V CB 1.307 33.011 31.823 -0.197 0.000 0.985 18 V HN 0.584 nan 8.190 nan 0.000 0.436 19 I N 5.745 125.970 120.570 -0.575 0.000 2.312 19 I HA 0.272 4.442 4.170 -0.000 0.000 0.291 19 I C -0.106 175.790 176.117 -0.367 0.000 1.031 19 I CA -0.310 60.671 61.300 -0.532 0.000 1.293 19 I CB 0.879 38.374 38.000 -0.841 0.000 1.403 19 I HN 0.353 nan 8.210 nan 0.000 0.484 20 I N 6.872 127.317 120.570 -0.207 0.000 2.496 20 I HA 0.066 4.236 4.170 -0.000 0.000 0.285 20 I C 1.135 177.204 176.117 -0.081 0.000 1.080 20 I CA 0.551 61.768 61.300 -0.138 0.000 1.404 20 I CB 0.858 38.786 38.000 -0.120 0.000 1.403 20 I HN 0.733 nan 8.210 nan 0.000 0.539 21 E N 3.777 123.951 120.200 -0.042 0.000 2.256 21 E HA 0.179 4.529 4.350 -0.000 0.000 0.198 21 E C -0.526 176.011 176.600 -0.105 0.000 0.908 21 E CA 0.469 56.868 56.400 -0.001 0.000 0.915 21 E CB 0.883 30.667 29.700 0.139 0.000 0.890 21 E HN 0.395 nan 8.360 nan 0.000 0.484 22 V N 2.805 122.649 119.914 -0.117 0.000 2.808 22 V HA 0.312 4.432 4.120 -0.000 0.000 0.308 22 V C -2.592 173.358 176.094 -0.239 0.000 1.099 22 V CA -1.910 60.236 62.300 -0.257 0.000 0.920 22 V CB 2.229 33.724 31.823 -0.546 0.000 1.014 22 V HN 0.027 nan 8.190 nan 0.000 0.425 23 P HA 0.275 nan 4.420 nan 0.000 0.282 23 P C -0.223 177.018 177.300 -0.099 0.000 1.259 23 P CA -0.288 62.739 63.100 -0.122 0.000 0.826 23 P CB 1.748 33.394 31.700 -0.090 0.000 1.064 24 V N 1.706 121.587 119.914 -0.056 0.000 2.788 24 V HA 0.245 4.365 4.120 -0.000 0.000 0.307 24 V C 1.535 177.616 176.094 -0.022 0.000 1.069 24 V CA 2.081 64.362 62.300 -0.033 0.000 1.173 24 V CB -0.581 31.229 31.823 -0.022 0.000 0.925 24 V HN 1.041 nan 8.190 nan 0.000 0.492 25 G N 3.792 112.583 108.800 -0.015 0.000 2.179 25 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.260 25 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.260 25 G C 0.635 175.555 174.900 0.033 0.000 0.977 25 G CA 0.289 45.390 45.100 0.002 0.000 0.641 25 G HN 1.773 nan 8.290 nan 0.000 0.533 26 G N -0.356 108.476 108.800 0.053 0.000 2.483 26 G HA2 0.481 4.441 3.960 -0.000 0.000 0.248 26 G HA3 0.481 4.441 3.960 -0.000 0.000 0.248 26 G C 0.303 175.321 174.900 0.198 0.000 1.248 26 G CA -0.147 45.007 45.100 0.091 0.000 0.838 26 G HN 0.318 nan 8.290 nan 0.000 0.566 27 Q N 0.587 120.485 119.800 0.163 0.000 2.432 27 Q HA 0.093 4.433 4.340 -0.000 0.000 0.264 27 Q C -1.937 174.225 176.000 0.270 0.000 1.035 27 Q CA -0.997 54.906 55.803 0.167 0.000 0.908 27 Q CB 1.186 29.989 28.738 0.108 0.000 1.280 27 Q HN 0.335 nan 8.270 nan 0.000 0.455 28 P HA 0.271 nan 4.420 nan 0.000 0.238 28 P C -0.656 176.732 177.300 0.147 0.000 1.794 28 P CA 0.323 63.584 63.100 0.268 0.000 1.088 28 P CB -0.321 31.479 31.700 0.167 0.000 1.923 29 I N 2.750 123.427 120.570 0.179 0.000 2.439 29 I HA 0.262 4.431 4.170 -0.000 0.000 0.285 29 I C 0.378 176.495 176.117 0.001 0.000 1.021 29 I CA -0.875 60.355 61.300 -0.117 0.000 1.091 29 I CB 2.183 39.997 38.000 -0.310 0.000 1.242 29 I HN -0.103 nan 8.210 nan 0.000 0.439 30 K N 6.325 126.707 120.400 -0.029 0.000 2.349 30 K HA 0.355 4.675 4.320 -0.000 0.000 0.288 30 K C -1.280 175.254 176.600 -0.110 0.000 1.058 30 K CA -0.161 56.178 56.287 0.087 0.000 0.953 30 K CB 0.600 33.179 32.500 0.131 0.000 0.997 30 K HN 0.343 nan 8.250 nan 0.000 0.477 31 Y N 1.029 121.355 120.300 0.042 0.000 2.387 31 Y HA 0.359 4.909 4.550 -0.000 0.000 0.336 31 Y C 0.695 176.624 175.900 0.048 0.000 1.067 31 Y CA -0.405 57.703 58.100 0.014 0.000 1.114 31 Y CB 1.800 40.258 38.460 -0.005 0.000 1.208 31 Y HN 0.638 nan 8.280 nan 0.000 0.458 32 E N 2.934 123.229 120.200 0.158 0.000 2.218 32 E HA 0.530 4.880 4.350 -0.000 0.000 0.263 32 E C -1.097 175.521 176.600 0.030 0.000 0.879 32 E CA -1.159 55.279 56.400 0.065 0.000 0.762 32 E CB 1.657 31.364 29.700 0.013 0.000 1.166 32 E HN 0.687 nan 8.360 nan 0.000 0.415 33 M N 2.974 122.561 119.600 -0.023 0.000 2.269 33 M HA 0.123 4.603 4.480 -0.000 0.000 0.350 33 M C -0.209 176.037 176.300 -0.089 0.000 1.429 33 M CA -0.197 55.092 55.300 -0.018 0.000 1.063 33 M CB 0.713 33.356 32.600 0.073 0.000 1.841 33 M HN 0.588 nan 8.290 nan 0.000 0.455 34 D N 4.618 125.004 120.400 -0.023 0.000 2.313 34 D HA 0.225 4.865 4.640 -0.000 0.000 0.239 34 D C 0.659 176.952 176.300 -0.012 0.000 1.142 34 D CA 0.275 54.257 54.000 -0.029 0.000 0.847 34 D CB 1.265 42.063 40.800 -0.003 0.000 1.082 34 D HN 0.800 nan 8.370 nan 0.000 0.480 35 K N 3.584 123.966 120.400 -0.030 0.000 2.063 35 K HA -0.208 4.112 4.320 -0.000 0.000 0.208 35 K C 2.220 178.834 176.600 0.023 0.000 1.048 35 K CA 2.236 58.525 56.287 0.004 0.000 0.928 35 K CB -1.088 31.408 32.500 -0.008 0.000 0.713 35 K HN 0.591 nan 8.250 nan 0.000 0.442 36 K N 0.183 120.592 120.400 0.014 0.000 2.116 36 K HA 0.466 4.785 4.320 -0.000 0.000 0.203 36 K C 2.556 179.168 176.600 0.020 0.000 1.052 36 K CA 1.439 57.737 56.287 0.018 0.000 0.952 36 K CB -0.769 31.738 32.500 0.012 0.000 0.729 36 K HN 0.732 nan 8.250 nan 0.000 0.446 37 A N -0.575 122.257 122.820 0.019 0.000 2.072 37 A HA 0.424 4.744 4.320 -0.000 0.000 0.216 37 A C 2.187 179.787 177.584 0.026 0.000 1.156 37 A CA 1.233 53.283 52.037 0.021 0.000 0.701 37 A CB -0.559 18.454 19.000 0.021 0.000 0.816 37 A HN 1.560 nan 8.150 nan 0.000 0.458 38 G N -1.800 107.020 108.800 0.033 0.000 2.179 38 G HA2 0.097 4.057 3.960 -0.000 0.000 0.257 38 G HA3 0.097 4.057 3.960 -0.000 0.000 0.257 38 G C 0.241 175.165 174.900 0.040 0.000 1.010 38 G CA 0.620 45.744 45.100 0.041 0.000 0.736 38 G HN 1.657 nan 8.290 nan 0.000 0.513 39 A N -0.451 122.392 122.820 0.039 0.000 2.365 39 A HA 0.819 5.138 4.320 -0.000 0.000 0.318 39 A C 0.162 177.780 177.584 0.057 0.000 1.091 39 A CA -0.736 51.326 52.037 0.042 0.000 0.763 39 A CB 1.138 20.161 19.000 0.039 0.000 1.248 39 A HN 0.723 nan 8.150 nan 0.000 0.442 40 L N 3.192 124.456 121.223 0.068 0.000 2.433 40 L HA 0.194 4.534 4.340 -0.000 0.000 0.275 40 L C -0.512 176.460 176.870 0.170 0.000 1.128 40 L CA -0.160 54.752 54.840 0.119 0.000 0.875 40 L CB 0.223 42.329 42.059 0.078 0.000 1.171 40 L HN 0.459 nan 8.230 nan 0.000 0.463 41 I N 4.405 125.060 120.570 0.142 0.000 2.336 41 I HA 0.193 4.363 4.170 -0.000 0.000 0.292 41 I C 0.359 176.501 176.117 0.042 0.000 0.991 41 I CA -0.666 60.688 61.300 0.089 0.000 1.227 41 I CB 1.506 39.529 38.000 0.039 0.000 1.366 41 I HN 0.139 nan 8.210 nan 0.000 0.466 42 V N 6.490 126.366 119.914 -0.063 0.000 2.540 42 V HA -0.061 4.059 4.120 -0.000 0.000 0.297 42 V C 0.997 176.992 176.094 -0.164 0.000 1.024 42 V CA 0.536 62.646 62.300 -0.316 0.000 1.105 42 V CB 0.656 32.267 31.823 -0.354 0.000 0.938 42 V HN 0.821 nan 8.190 nan 0.000 0.482 43 D N 3.061 123.345 120.400 -0.194 0.000 2.597 43 D HA 0.189 4.829 4.640 -0.000 0.000 0.261 43 D C 0.777 177.048 176.300 -0.049 0.000 1.023 43 D CA 0.155 54.110 54.000 -0.074 0.000 0.927 43 D CB 0.596 41.378 40.800 -0.031 0.000 1.168 43 D HN 0.569 nan 8.370 nan 0.000 0.491 44 R N -0.606 119.830 120.500 -0.106 0.000 2.604 44 R HA 0.288 4.628 4.340 -0.000 0.000 0.261 44 R C -1.816 174.427 176.300 -0.095 0.000 1.080 44 R CA -0.552 55.542 56.100 -0.011 0.000 0.917 44 R CB 0.387 30.690 30.300 0.006 0.000 1.252 44 R HN -0.135 nan 8.270 nan 0.000 0.456 45 F N 4.576 124.483 119.950 -0.072 0.000 2.411 45 F HA 0.427 4.954 4.527 -0.000 0.000 0.350 45 F C 0.092 175.769 175.800 -0.204 0.000 1.114 45 F CA -0.564 57.337 58.000 -0.164 0.000 1.135 45 F CB 1.140 40.038 39.000 -0.169 0.000 1.120 45 F HN 0.125 nan 8.300 nan 0.000 0.495 46 L N 3.400 124.536 121.223 -0.144 0.000 2.334 46 L HA 0.340 4.679 4.340 -0.000 0.000 0.272 46 L C -0.402 176.228 176.870 -0.399 0.000 1.020 46 L CA -0.683 54.064 54.840 -0.155 0.000 0.812 46 L CB 1.331 43.313 42.059 -0.128 0.000 1.264 46 L HN 0.647 nan 8.230 nan 0.000 0.439 47 Y N -1.237 119.079 120.300 0.027 0.000 2.481 47 Y HA 0.069 4.619 4.550 -0.000 0.000 0.247 47 Y C 1.215 177.126 175.900 0.018 0.000 1.151 47 Y CA -0.633 57.486 58.100 0.033 0.000 1.238 47 Y CB 0.442 38.913 38.460 0.018 0.000 1.179 47 Y HN 0.548 nan 8.280 nan 0.000 0.524 48 T N 0.186 114.775 114.554 0.058 0.000 2.926 48 T HA 0.111 4.461 4.350 -0.000 0.000 0.307 48 T C -2.302 172.425 174.700 0.045 0.000 1.059 48 T CA -1.691 60.432 62.100 0.038 0.000 1.122 48 T CB 1.119 69.982 68.868 -0.009 0.000 0.972 48 T HN 0.014 nan 8.240 nan 0.000 0.545 49 P HA 0.293 nan 4.420 nan 0.000 0.225 49 P C -0.780 176.561 177.300 0.069 0.000 1.813 49 P CA -0.152 62.983 63.100 0.058 0.000 1.013 49 P CB -0.232 31.499 31.700 0.052 0.000 1.961 50 M N 0.706 120.358 119.600 0.086 0.000 2.690 50 M HA 0.535 5.015 4.480 -0.000 0.000 0.302 50 M C 0.113 176.514 176.300 0.168 0.000 1.234 50 M CA -0.490 54.894 55.300 0.139 0.000 0.853 50 M CB 2.863 35.545 32.600 0.138 0.000 1.748 50 M HN -0.045 nan 8.290 nan 0.000 0.469 51 T N -2.225 112.427 114.554 0.163 0.000 2.900 51 T HA 0.554 4.904 4.350 -0.000 0.000 0.295 51 T C -1.009 173.521 174.700 -0.282 0.000 1.044 51 T CA -0.724 61.406 62.100 0.051 0.000 0.995 51 T CB 0.973 69.857 68.868 0.028 0.000 1.072 51 T HN 0.423 nan 8.240 nan 0.000 0.473 52 Y N 3.104 123.098 120.300 -0.510 0.000 2.610 52 Y HA 0.235 4.784 4.550 -0.000 0.000 0.332 52 Y C -1.039 174.470 175.900 -0.653 0.000 1.201 52 Y CA -1.128 56.345 58.100 -1.044 0.000 1.465 52 Y CB 0.983 39.079 38.460 -0.607 0.000 1.283 52 Y HN 0.521 nan 8.280 nan 0.000 0.563 53 P HA 0.186 nan 4.420 nan 0.000 0.261 53 P C 0.138 177.394 177.300 -0.074 0.000 1.268 53 P CA 0.639 63.598 63.100 -0.234 0.000 0.833 53 P CB 0.905 32.489 31.700 -0.193 0.000 1.231 54 G N -0.360 108.415 108.800 -0.041 0.000 2.600 54 G HA2 0.217 4.177 3.960 -0.000 0.000 0.293 54 G HA3 0.217 4.177 3.960 -0.000 0.000 0.293 54 G C -1.462 173.460 174.900 0.037 0.000 1.408 54 G CA -0.596 44.518 45.100 0.022 0.000 0.782 54 G HN -0.169 nan 8.290 nan 0.000 0.482 55 N N -0.118 118.595 118.700 0.022 0.000 2.497 55 N HA 0.310 5.050 4.740 -0.000 0.000 0.271 55 N C -1.543 174.018 175.510 0.085 0.000 1.142 55 N CA 0.252 53.306 53.050 0.006 0.000 0.965 55 N CB 1.724 40.188 38.487 -0.039 0.000 1.077 55 N HN 0.457 nan 8.380 nan 0.000 0.462 56 Y N 0.676 120.920 120.300 -0.093 0.000 2.361 56 Y HA 0.597 5.147 4.550 -0.000 0.000 0.337 56 Y C 0.148 176.035 175.900 -0.022 0.000 0.965 56 Y CA -0.394 57.692 58.100 -0.024 0.000 1.091 56 Y CB 1.110 39.558 38.460 -0.019 0.000 1.182 56 Y HN 0.620 nan 8.280 nan 0.000 0.450 57 G N 3.902 112.389 108.800 -0.522 0.000 2.677 57 G HA2 0.462 4.422 3.960 -0.000 0.000 0.283 57 G HA3 0.462 4.422 3.960 -0.000 0.000 0.283 57 G C -1.875 172.852 174.900 -0.288 0.000 1.221 57 G CA -0.424 44.465 45.100 -0.352 0.000 0.851 57 G HN 0.792 nan 8.290 nan 0.000 0.504 58 F N -1.074 118.721 119.950 -0.259 0.000 2.613 58 F HA 0.827 5.354 4.527 -0.000 0.000 0.314 58 F C -0.994 174.722 175.800 -0.140 0.000 1.075 58 F CA -1.472 56.413 58.000 -0.191 0.000 0.945 58 F CB 1.859 40.770 39.000 -0.150 0.000 1.310 58 F HN 0.367 nan 8.300 nan 0.000 0.467 59 V N 3.532 123.429 119.914 -0.029 0.000 2.370 59 V HA 0.425 4.545 4.120 -0.000 0.000 0.279 59 V C -2.051 174.033 176.094 -0.016 0.000 1.029 59 V CA -1.872 60.355 62.300 -0.123 0.000 0.870 59 V CB 1.122 32.921 31.823 -0.040 0.000 0.984 59 V HN 0.647 nan 8.190 nan 0.000 0.451 60 P HA 0.141 nan 4.420 nan 0.000 0.272 60 P C -0.205 176.905 177.300 -0.316 0.000 1.223 60 P CA 0.315 63.244 63.100 -0.284 0.000 0.784 60 P CB 0.286 31.612 31.700 -0.623 0.000 0.923 61 H N -2.337 116.782 119.070 0.082 0.000 2.903 61 H HA -0.102 4.453 4.556 -0.000 0.000 0.285 61 H C 0.273 175.609 175.328 0.013 0.000 1.231 61 H CA 1.214 57.281 56.048 0.033 0.000 1.135 61 H CB -2.803 26.968 29.762 0.015 0.000 1.328 61 H HN 0.642 nan 8.280 nan 0.000 0.388 62 T N -2.156 112.441 114.554 0.072 0.000 2.916 62 T HA 0.703 5.053 4.350 -0.000 0.000 0.292 62 T C -0.303 174.394 174.700 -0.005 0.000 1.064 62 T CA -1.116 60.995 62.100 0.019 0.000 1.011 62 T CB 3.121 71.988 68.868 -0.003 0.000 1.152 62 T HN 0.084 nan 8.240 nan 0.000 0.510 63 L N 2.331 123.525 121.223 -0.048 0.000 2.476 63 L HA 0.598 4.938 4.340 -0.000 0.000 0.269 63 L C 0.280 177.091 176.870 -0.099 0.000 0.965 63 L CA -0.191 54.616 54.840 -0.054 0.000 0.845 63 L CB 2.194 44.230 42.059 -0.039 0.000 1.259 63 L HN 1.131 nan 8.230 nan 0.000 0.403 64 S N 1.991 117.642 115.700 -0.082 0.000 2.634 64 S HA 0.283 4.753 4.470 -0.000 0.000 0.261 64 S C 0.915 175.477 174.600 -0.065 0.000 1.271 64 S CA -0.244 57.898 58.200 -0.096 0.000 0.985 64 S CB 0.666 63.860 63.200 -0.009 0.000 0.968 64 S HN 0.701 nan 8.310 nan 0.000 0.568 65 E N 0.426 120.597 120.200 -0.048 0.000 2.130 65 E HA -0.189 4.161 4.350 -0.000 0.000 0.196 65 E C 0.794 177.387 176.600 -0.011 0.000 0.998 65 E CA 1.498 57.885 56.400 -0.022 0.000 0.806 65 E CB -0.213 29.490 29.700 0.004 0.000 0.738 65 E HN 0.622 nan 8.360 nan 0.000 0.459 66 D N -0.896 119.502 120.400 -0.002 0.000 2.363 66 D HA 0.006 4.646 4.640 -0.000 0.000 0.226 66 D C 0.952 177.245 176.300 -0.012 0.000 1.020 66 D CA 0.860 54.858 54.000 -0.004 0.000 0.892 66 D CB 0.573 41.374 40.800 0.002 0.000 0.900 66 D HN 0.332 nan 8.370 nan 0.000 0.531 67 G N 1.350 110.138 108.800 -0.019 0.000 2.132 67 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.228 67 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.228 67 G C -0.364 174.517 174.900 -0.031 0.000 1.000 67 G CA -0.211 44.874 45.100 -0.024 0.000 0.693 67 G HN 0.243 nan 8.290 nan 0.000 0.515 68 D N 0.129 120.511 120.400 -0.031 0.000 2.433 68 D HA 0.471 5.111 4.640 -0.000 0.000 0.236 68 D C -2.626 173.650 176.300 -0.040 0.000 1.026 68 D CA -1.387 52.585 54.000 -0.047 0.000 0.884 68 D CB 2.169 42.948 40.800 -0.035 0.000 1.384 68 D HN -0.004 nan 8.370 nan 0.000 0.477 69 P HA 0.081 nan 4.420 nan 0.000 0.268 69 P C 0.014 177.341 177.300 0.045 0.000 1.208 69 P CA -0.251 62.851 63.100 0.004 0.000 0.777 69 P CB 0.452 32.178 31.700 0.043 0.000 0.875 70 I N -1.362 119.250 120.570 0.070 0.000 2.634 70 I HA 0.291 4.461 4.170 -0.000 0.000 0.284 70 I C -0.269 175.916 176.117 0.113 0.000 1.124 70 I CA -0.098 61.269 61.300 0.111 0.000 1.417 70 I CB 0.358 38.437 38.000 0.132 0.000 1.396 70 I HN 0.087 nan 8.210 nan 0.000 0.571 71 D N 5.502 125.958 120.400 0.094 0.000 2.175 71 D HA 0.524 5.164 4.640 -0.000 0.000 0.248 71 D C -0.482 175.796 176.300 -0.036 0.000 1.047 71 D CA -0.180 53.807 54.000 -0.022 0.000 0.883 71 D CB 2.548 43.361 40.800 0.022 0.000 1.180 71 D HN 0.355 nan 8.370 nan 0.000 0.438 72 V N 2.457 122.279 119.914 -0.152 0.000 2.577 72 V HA 0.190 4.310 4.120 -0.000 0.000 0.303 72 V C -0.294 175.794 176.094 -0.010 0.000 1.042 72 V CA -0.932 61.332 62.300 -0.060 0.000 0.872 72 V CB 2.448 34.234 31.823 -0.062 0.000 0.998 72 V HN 0.376 nan 8.190 nan 0.000 0.423 73 L N 6.203 127.515 121.223 0.148 0.000 2.260 73 L HA 0.511 4.850 4.340 -0.000 0.000 0.289 73 L C -0.401 176.535 176.870 0.110 0.000 1.057 73 L CA 0.090 55.084 54.840 0.256 0.000 0.811 73 L CB 1.468 43.733 42.059 0.343 0.000 1.184 73 L HN 0.501 nan 8.230 nan 0.000 0.429 74 V N 5.777 125.723 119.914 0.054 0.000 2.368 74 V HA 0.106 4.225 4.120 -0.000 0.000 0.266 74 V C 0.671 176.741 176.094 -0.040 0.000 1.045 74 V CA -0.454 61.826 62.300 -0.034 0.000 0.899 74 V CB 0.832 32.608 31.823 -0.079 0.000 1.006 74 V HN 0.886 nan 8.190 nan 0.000 0.470 75 C N 6.205 125.464 119.300 -0.067 0.000 2.687 75 C HA 0.227 4.687 4.460 -0.000 0.000 0.465 75 C C 1.251 176.186 174.990 -0.092 0.000 1.304 75 C CA -1.159 57.840 59.018 -0.031 0.000 1.620 75 C CB -2.355 25.403 27.740 0.031 0.000 2.212 75 C HN 0.944 nan 8.230 nan 0.000 0.616 76 N N 0.421 119.040 118.700 -0.135 0.000 2.566 76 N HA 0.235 4.975 4.740 -0.000 0.000 0.299 76 N C 0.739 176.274 175.510 0.042 0.000 1.277 76 N CA 0.335 53.346 53.050 -0.065 0.000 0.965 76 N CB 0.486 38.885 38.487 -0.148 0.000 1.142 76 N HN 0.309 nan 8.380 nan 0.000 0.596 77 T N -3.880 110.725 114.554 0.085 0.000 2.999 77 T HA 0.111 4.461 4.350 -0.000 0.000 0.247 77 T C 0.831 175.547 174.700 0.027 0.000 1.012 77 T CA -0.354 61.778 62.100 0.054 0.000 1.048 77 T CB 0.025 68.930 68.868 0.062 0.000 1.020 77 T HN 0.689 nan 8.240 nan 0.000 0.478 78 R N 2.240 122.755 120.500 0.026 0.000 2.441 78 R HA 0.530 4.870 4.340 -0.000 0.000 0.284 78 R C -2.922 173.372 176.300 -0.010 0.000 1.070 78 R CA -1.898 54.206 56.100 0.007 0.000 1.047 78 R CB -0.304 30.001 30.300 0.009 0.000 1.016 78 R HN 0.055 nan 8.270 nan 0.000 0.477 79 P HA 0.025 nan 4.420 nan 0.000 0.268 79 P C -0.667 176.610 177.300 -0.038 0.000 1.205 79 P CA 0.070 63.151 63.100 -0.031 0.000 0.771 79 P CB 0.578 32.260 31.700 -0.030 0.000 0.858 80 L N 2.749 123.940 121.223 -0.052 0.000 2.334 80 L HA 0.471 4.811 4.340 -0.000 0.000 0.270 80 L C 0.776 177.605 176.870 -0.069 0.000 1.018 80 L CA -1.244 53.561 54.840 -0.059 0.000 0.811 80 L CB 0.849 42.867 42.059 -0.068 0.000 1.271 80 L HN 0.212 nan 8.230 nan 0.000 0.443 81 I N 2.543 123.073 120.570 -0.066 0.000 2.533 81 I HA 0.098 4.268 4.170 -0.000 0.000 0.284 81 I C -1.985 174.076 176.117 -0.092 0.000 1.109 81 I CA -1.540 59.715 61.300 -0.074 0.000 1.412 81 I CB 0.484 38.448 38.000 -0.061 0.000 1.396 81 I HN 0.234 nan 8.210 nan 0.000 0.543 82 P HA 0.031 nan 4.420 nan 0.000 0.264 82 P C 0.808 178.047 177.300 -0.102 0.000 1.193 82 P CA 0.625 63.643 63.100 -0.137 0.000 0.763 82 P CB 0.640 32.210 31.700 -0.215 0.000 0.810 83 G N 1.351 110.100 108.800 -0.085 0.000 2.199 83 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.254 83 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.254 83 G C 0.481 175.338 174.900 -0.073 0.000 0.982 83 G CA 0.035 45.097 45.100 -0.063 0.000 0.632 83 G HN 0.853 nan 8.290 nan 0.000 0.529 84 C N -0.188 119.063 119.300 -0.082 0.000 2.553 84 C HA 0.840 5.300 4.460 -0.000 0.000 0.345 84 C C 0.839 175.764 174.990 -0.109 0.000 1.369 84 C CA -0.659 58.311 59.018 -0.080 0.000 2.447 84 C CB 1.253 28.951 27.740 -0.070 0.000 2.358 84 C HN 0.794 nan 8.230 nan 0.000 0.676 85 V N 2.303 122.157 119.914 -0.099 0.000 2.540 85 V HA 0.565 4.685 4.120 -0.000 0.000 0.302 85 V C -0.178 175.860 176.094 -0.093 0.000 1.035 85 V CA -0.265 61.963 62.300 -0.119 0.000 0.873 85 V CB 1.273 33.035 31.823 -0.102 0.000 0.992 85 V HN 0.932 nan 8.190 nan 0.000 0.428 86 I N 3.632 124.138 120.570 -0.107 0.000 2.498 86 I HA 0.529 4.699 4.170 -0.000 0.000 0.290 86 I C -0.464 175.606 176.117 -0.079 0.000 1.032 86 I CA -0.592 60.655 61.300 -0.089 0.000 1.073 86 I CB 1.985 39.925 38.000 -0.099 0.000 1.251 86 I HN 0.727 nan 8.210 nan 0.000 0.426 87 N N 6.065 124.736 118.700 -0.049 0.000 2.458 87 N HA 0.518 5.257 4.740 -0.000 0.000 0.270 87 N C -1.020 174.460 175.510 -0.049 0.000 1.102 87 N CA -0.292 52.751 53.050 -0.013 0.000 0.967 87 N CB 1.184 39.730 38.487 0.099 0.000 1.078 87 N HN 0.427 nan 8.380 nan 0.000 0.471 88 V N 1.108 121.001 119.914 -0.034 0.000 3.040 88 V HA 0.632 4.751 4.120 -0.000 0.000 0.312 88 V C -0.537 175.551 176.094 -0.010 0.000 1.115 88 V CA -1.229 61.041 62.300 -0.051 0.000 0.998 88 V CB 1.865 33.645 31.823 -0.072 0.000 1.042 88 V HN 0.676 nan 8.190 nan 0.000 0.433 89 R N 2.979 123.471 120.500 -0.013 0.000 2.229 89 R HA 0.551 4.891 4.340 -0.000 0.000 0.332 89 R C -2.704 173.612 176.300 0.027 0.000 0.989 89 R CA -1.959 54.155 56.100 0.023 0.000 0.842 89 R CB 1.742 32.060 30.300 0.029 0.000 1.119 89 R HN 0.650 nan 8.270 nan 0.000 0.456 90 P HA 0.048 nan 4.420 nan 0.000 0.271 90 P C 0.188 177.547 177.300 0.099 0.000 1.220 90 P CA 0.117 63.259 63.100 0.070 0.000 0.768 90 P CB 0.571 32.318 31.700 0.078 0.000 0.848 91 I N -0.132 120.509 120.570 0.119 0.000 4.327 91 I HA 0.571 4.741 4.170 -0.000 0.000 0.331 91 I C 0.453 176.713 176.117 0.238 0.000 1.348 91 I CA -0.154 61.240 61.300 0.157 0.000 1.152 91 I CB 0.736 38.810 38.000 0.124 0.000 1.151 91 I HN 0.400 nan 8.210 nan 0.000 0.410 92 G N 0.739 109.676 108.800 0.229 0.000 2.322 92 G HA2 0.493 4.453 3.960 -0.000 0.000 0.295 92 G HA3 0.493 4.453 3.960 -0.000 0.000 0.295 92 G C -1.936 173.072 174.900 0.180 0.000 1.369 92 G CA -0.396 44.867 45.100 0.272 0.000 0.821 92 G HN -0.066 nan 8.290 nan 0.000 0.536 93 V N 0.378 120.374 119.914 0.135 0.000 2.623 93 V HA 0.534 4.654 4.120 -0.000 0.000 0.304 93 V C -0.618 175.372 176.094 -0.172 0.000 1.054 93 V CA -0.717 61.569 62.300 -0.023 0.000 0.882 93 V CB 1.636 33.436 31.823 -0.039 0.000 1.002 93 V HN 0.904 nan 8.190 nan 0.000 0.424 94 L N 6.629 127.638 121.223 -0.356 0.000 2.315 94 L HA 0.528 4.867 4.340 -0.000 0.000 0.283 94 L C -0.352 176.171 176.870 -0.579 0.000 1.089 94 L CA 0.519 54.871 54.840 -0.813 0.000 0.833 94 L CB 1.000 42.628 42.059 -0.719 0.000 1.170 94 L HN 0.472 nan 8.230 nan 0.000 0.442 95 V N 7.308 126.871 119.914 -0.584 0.000 2.370 95 V HA 0.543 4.662 4.120 -0.000 0.000 0.283 95 V C 0.257 176.156 176.094 -0.324 0.000 1.023 95 V CA -0.374 61.698 62.300 -0.380 0.000 0.857 95 V CB 1.315 32.938 31.823 -0.334 0.000 0.985 95 V HN 0.838 nan 8.190 nan 0.000 0.443 96 M N 3.385 122.844 119.600 -0.235 0.000 2.658 96 M HA 0.588 5.068 4.480 -0.000 0.000 0.295 96 M C -0.756 175.474 176.300 -0.118 0.000 1.248 96 M CA -0.563 54.631 55.300 -0.176 0.000 0.843 96 M CB 3.020 35.510 32.600 -0.184 0.000 1.749 96 M HN 0.570 nan 8.290 nan 0.000 0.464 97 E N 1.433 121.588 120.200 -0.075 0.000 2.222 97 E HA 0.420 4.769 4.350 -0.000 0.000 0.267 97 E C -1.884 174.562 176.600 -0.256 0.000 0.884 97 E CA -0.454 55.907 56.400 -0.066 0.000 0.764 97 E CB 1.958 31.718 29.700 0.099 0.000 1.169 97 E HN 0.715 nan 8.360 nan 0.000 0.413 98 D N 1.949 122.037 120.400 -0.521 0.000 2.798 98 D HA 0.144 4.784 4.640 -0.000 0.000 0.308 98 D C 0.317 175.843 176.300 -1.289 0.000 1.187 98 D CA -0.476 52.866 54.000 -1.097 0.000 1.033 98 D CB -0.133 40.302 40.800 -0.609 0.000 1.445 98 D HN 0.320 nan 8.370 nan 0.000 0.550 99 N N -0.520 117.393 118.700 -1.311 0.000 2.091 99 N HA -0.180 4.560 4.740 -0.000 0.000 0.193 99 N C 1.347 176.709 175.510 -0.245 0.000 1.021 99 N CA 2.360 55.035 53.050 -0.626 0.000 0.862 99 N CB -0.298 37.966 38.487 -0.372 0.000 1.018 99 N HN 0.517 nan 8.380 nan 0.000 0.429 100 S N -1.467 114.088 115.700 -0.242 0.000 2.577 100 S HA 0.524 4.994 4.470 -0.000 0.000 0.219 100 S C 0.942 175.495 174.600 -0.078 0.000 0.962 100 S CA 0.176 58.309 58.200 -0.112 0.000 0.921 100 S CB 0.052 63.197 63.200 -0.091 0.000 0.789 100 S HN 0.557 nan 8.310 nan 0.000 0.497 101 G N 1.355 110.093 108.800 -0.102 0.000 2.456 101 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.204 101 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.204 101 G C -1.168 173.700 174.900 -0.053 0.000 1.193 101 G CA -0.816 44.264 45.100 -0.034 0.000 1.220 101 G HN 0.392 nan 8.290 nan 0.000 0.565 102 K N 1.245 121.636 120.400 -0.014 0.000 2.298 102 K HA 0.435 4.754 4.320 -0.000 0.000 0.280 102 K C -1.280 175.303 176.600 -0.029 0.000 1.032 102 K CA 0.033 56.313 56.287 -0.011 0.000 0.958 102 K CB 1.055 33.577 32.500 0.038 0.000 0.978 102 K HN 0.474 nan 8.250 nan 0.000 0.472 103 D N 3.147 123.507 120.400 -0.067 0.000 2.686 103 D HA 0.173 4.813 4.640 -0.000 0.000 0.249 103 D C -1.358 174.867 176.300 -0.125 0.000 1.260 103 D CA -0.372 53.584 54.000 -0.074 0.000 0.910 103 D CB 0.885 41.623 40.800 -0.103 0.000 1.323 103 D HN 0.342 nan 8.370 nan 0.000 0.561 104 E N 2.588 122.722 120.200 -0.109 0.000 2.234 104 E HA 0.458 4.808 4.350 -0.000 0.000 0.266 104 E C -0.663 175.794 176.600 -0.238 0.000 0.877 104 E CA -0.916 55.335 56.400 -0.249 0.000 0.758 104 E CB 2.444 31.906 29.700 -0.397 0.000 1.170 104 E HN 0.158 nan 8.360 nan 0.000 0.415 105 K N 2.660 122.880 120.400 -0.300 0.000 2.376 105 K HA 0.423 4.743 4.320 -0.000 0.000 0.257 105 K C -0.487 176.011 176.600 -0.169 0.000 0.939 105 K CA -0.631 55.528 56.287 -0.213 0.000 0.809 105 K CB 1.821 34.123 32.500 -0.330 0.000 1.121 105 K HN 0.383 nan 8.250 nan 0.000 0.425 106 I N 4.018 124.545 120.570 -0.073 0.000 2.618 106 I HA -0.005 4.165 4.170 -0.000 0.000 0.284 106 I C 0.241 176.384 176.117 0.043 0.000 1.146 106 I CA -0.101 61.195 61.300 -0.006 0.000 1.425 106 I CB 0.278 38.311 38.000 0.056 0.000 1.383 106 I HN 0.300 nan 8.210 nan 0.000 0.562 107 I N 5.815 126.440 120.570 0.093 0.000 2.353 107 I HA 0.613 4.783 4.170 -0.000 0.000 0.293 107 I C 0.389 176.561 176.117 0.091 0.000 0.992 107 I CA -0.149 61.230 61.300 0.132 0.000 1.268 107 I CB 0.907 39.043 38.000 0.227 0.000 1.387 107 I HN 0.653 nan 8.210 nan 0.000 0.478 108 A N 6.045 128.891 122.820 0.044 0.000 2.594 108 A HA 0.861 5.180 4.320 -0.000 0.000 0.291 108 A C -0.877 176.658 177.584 -0.082 0.000 1.105 108 A CA -0.549 51.486 52.037 -0.003 0.000 0.694 108 A CB 2.042 21.034 19.000 -0.014 0.000 1.291 108 A HN 0.546 nan 8.150 nan 0.000 0.410 109 V N -2.198 117.639 119.914 -0.128 0.000 2.864 109 V HA 0.788 4.908 4.120 -0.000 0.000 0.314 109 V C -3.051 172.882 176.094 -0.268 0.000 1.073 109 V CA -2.878 59.236 62.300 -0.311 0.000 0.956 109 V CB 1.428 33.075 31.823 -0.293 0.000 1.023 109 V HN 0.620 nan 8.190 nan 0.000 0.435 110 P HA 0.139 nan 4.420 nan 0.000 0.265 110 P C 0.009 177.241 177.300 -0.114 0.000 1.187 110 P CA 0.594 63.566 63.100 -0.212 0.000 0.766 110 P CB 0.357 31.948 31.700 -0.181 0.000 0.820 111 S N 5.322 120.943 115.700 -0.132 0.000 2.579 111 S HA 0.080 4.550 4.470 -0.000 0.000 0.275 111 S C -1.070 173.454 174.600 -0.127 0.000 1.345 111 S CA -0.636 57.508 58.200 -0.094 0.000 1.031 111 S CB -0.132 63.039 63.200 -0.048 0.000 0.892 111 S HN 0.459 nan 8.310 nan 0.000 0.529 112 P HA -0.139 nan 4.420 nan 0.000 0.225 112 P C 0.985 178.303 177.300 0.030 0.000 1.148 112 P CA 1.077 64.197 63.100 0.033 0.000 0.779 112 P CB -0.275 31.470 31.700 0.075 0.000 0.780 113 H N -1.034 118.050 119.070 0.024 0.000 2.555 113 H HA 0.150 4.706 4.556 -0.000 0.000 0.269 113 H C 1.462 176.799 175.328 0.016 0.000 0.988 113 H CA 0.326 56.384 56.048 0.017 0.000 1.178 113 H CB -0.754 29.015 29.762 0.011 0.000 1.373 113 H HN 0.188 nan 8.280 nan 0.000 0.588 114 L N 0.259 121.292 121.223 -0.317 0.000 2.470 114 L HA 0.172 4.512 4.340 -0.000 0.000 0.219 114 L C 0.646 177.478 176.870 -0.065 0.000 1.071 114 L CA 0.627 55.350 54.840 -0.194 0.000 0.850 114 L CB 0.648 42.550 42.059 -0.262 0.000 1.040 114 L HN 0.250 nan 8.230 nan 0.000 0.475 115 T N -1.687 112.846 114.554 -0.035 0.000 2.977 115 T HA 0.219 4.568 4.350 -0.000 0.000 0.345 115 T C 0.124 174.831 174.700 0.011 0.000 1.562 115 T CA -0.654 61.452 62.100 0.009 0.000 1.090 115 T CB 1.340 70.246 68.868 0.065 0.000 1.383 115 T HN -0.031 nan 8.240 nan 0.000 0.484 116 R N 1.662 122.152 120.500 -0.016 0.000 2.276 116 R HA 0.074 4.414 4.340 -0.000 0.000 0.203 116 R C 2.207 178.449 176.300 -0.096 0.000 1.017 116 R CA 0.383 56.462 56.100 -0.035 0.000 1.010 116 R CB -0.141 30.136 30.300 -0.037 0.000 0.900 116 R HN 0.599 nan 8.270 nan 0.000 0.469 117 R N 0.439 120.830 120.500 -0.181 0.000 2.120 117 R HA -0.148 4.192 4.340 -0.000 0.000 0.234 117 R C 0.544 176.488 176.300 -0.594 0.000 1.123 117 R CA 1.504 57.341 56.100 -0.438 0.000 0.975 117 R CB 0.051 29.940 30.300 -0.685 0.000 0.866 117 R HN 0.205 nan 8.270 nan 0.000 0.446 118 Y N -0.141 120.124 120.300 -0.058 0.000 2.607 118 Y HA 0.201 4.751 4.550 -0.000 0.000 0.266 118 Y C 1.516 177.352 175.900 -0.107 0.000 1.178 118 Y CA -0.357 57.697 58.100 -0.078 0.000 1.226 118 Y CB 0.137 38.553 38.460 -0.073 0.000 1.144 118 Y HN 0.190 nan 8.280 nan 0.000 0.528 119 E N 1.805 121.992 120.200 -0.020 0.000 2.097 119 E HA -0.225 4.124 4.350 -0.000 0.000 0.196 119 E C 0.982 177.524 176.600 -0.096 0.000 1.000 119 E CA 1.470 57.855 56.400 -0.025 0.000 0.804 119 E CB 0.089 29.782 29.700 -0.011 0.000 0.740 119 E HN 0.434 nan 8.360 nan 0.000 0.454 120 K N 0.185 120.519 120.400 -0.110 0.000 2.397 120 K HA 0.176 4.496 4.320 -0.000 0.000 0.202 120 K C -0.294 176.153 176.600 -0.255 0.000 1.022 120 K CA -0.309 55.905 56.287 -0.122 0.000 1.141 120 K CB 0.850 33.344 32.500 -0.010 0.000 0.857 120 K HN 0.119 nan 8.250 nan 0.000 0.514 121 I N 2.026 122.413 120.570 -0.304 0.000 2.301 121 I HA 0.060 4.230 4.170 -0.000 0.000 0.292 121 I C 0.829 176.708 176.117 -0.396 0.000 1.046 121 I CA 0.100 61.271 61.300 -0.215 0.000 1.282 121 I CB 0.372 38.360 38.000 -0.020 0.000 1.409 121 I HN 0.211 nan 8.210 nan 0.000 0.484 122 H N 2.827 121.916 119.070 0.031 0.000 2.788 122 H HA 0.230 4.786 4.556 -0.000 0.000 0.262 122 H C -0.164 175.189 175.328 0.041 0.000 0.968 122 H CA 0.102 56.172 56.048 0.035 0.000 1.218 122 H CB 1.434 31.210 29.762 0.024 0.000 1.443 122 H HN 0.533 nan 8.280 nan 0.000 0.478 123 D N -0.682 119.783 120.400 0.108 0.000 2.547 123 D HA 0.084 4.724 4.640 -0.000 0.000 0.231 123 D C 1.027 177.325 176.300 -0.002 0.000 1.099 123 D CA -0.772 53.264 54.000 0.061 0.000 0.901 123 D CB 1.470 42.251 40.800 -0.031 0.000 1.478 123 D HN 0.009 nan 8.370 nan 0.000 0.471 124 Y N 0.383 120.682 120.300 -0.001 0.000 2.256 124 Y HA -0.138 4.411 4.550 -0.000 0.000 0.288 124 Y C 1.869 177.681 175.900 -0.147 0.000 1.155 124 Y CA 1.813 59.863 58.100 -0.083 0.000 1.203 124 Y CB -1.443 36.943 38.460 -0.124 0.000 0.980 124 Y HN 0.326 nan 8.280 nan 0.000 0.530 125 T N -3.164 110.854 114.554 -0.894 0.000 3.113 125 T HA -0.106 4.243 4.350 -0.000 0.000 0.263 125 T C 1.081 175.614 174.700 -0.279 0.000 1.143 125 T CA 1.011 62.729 62.100 -0.638 0.000 1.090 125 T CB -0.449 68.024 68.868 -0.658 0.000 0.922 125 T HN 0.406 nan 8.240 nan 0.000 0.521 126 D N 0.661 120.950 120.400 -0.185 0.000 2.277 126 D HA 0.095 4.735 4.640 -0.000 0.000 0.208 126 D C 0.844 177.108 176.300 -0.058 0.000 0.962 126 D CA 0.518 54.465 54.000 -0.088 0.000 0.865 126 D CB -0.039 40.736 40.800 -0.043 0.000 0.939 126 D HN 0.381 nan 8.370 nan 0.000 0.510 127 M N 0.890 120.457 119.600 -0.055 0.000 2.247 127 M HA 0.259 4.739 4.480 -0.000 0.000 0.326 127 M C -2.144 174.134 176.300 -0.036 0.000 1.134 127 M CA -2.226 53.065 55.300 -0.016 0.000 1.136 127 M CB -0.315 32.294 32.600 0.015 0.000 1.454 127 M HN -0.330 nan 8.290 nan 0.000 0.467 128 P HA 0.035 nan 4.420 nan 0.000 0.268 128 P C 0.446 177.732 177.300 -0.023 0.000 1.205 128 P CA 0.167 63.256 63.100 -0.018 0.000 0.771 128 P CB 0.505 32.204 31.700 -0.001 0.000 0.858 129 E N 2.919 123.101 120.200 -0.031 0.000 2.097 129 E HA -0.205 4.145 4.350 -0.000 0.000 0.196 129 E C 1.543 178.146 176.600 0.005 0.000 1.000 129 E CA 1.547 57.932 56.400 -0.026 0.000 0.804 129 E CB -0.741 28.948 29.700 -0.019 0.000 0.740 129 E HN 0.442 nan 8.360 nan 0.000 0.454 130 I N 0.066 120.643 120.570 0.011 0.000 2.194 130 I HA -0.339 3.831 4.170 -0.000 0.000 0.246 130 I C 2.190 178.334 176.117 0.045 0.000 1.093 130 I CA 1.715 63.030 61.300 0.025 0.000 1.355 130 I CB -0.520 37.489 38.000 0.014 0.000 1.046 130 I HN 0.192 nan 8.210 nan 0.000 0.413 131 T N 1.311 115.890 114.554 0.041 0.000 2.708 131 T HA -0.126 4.224 4.350 -0.000 0.000 0.266 131 T C 1.933 176.694 174.700 0.102 0.000 1.037 131 T CA 1.252 63.391 62.100 0.064 0.000 1.146 131 T CB -0.349 68.553 68.868 0.057 0.000 0.865 131 T HN 0.247 nan 8.240 nan 0.000 0.435 132 L N 0.401 121.663 121.223 0.064 0.000 2.046 132 L HA -0.114 4.225 4.340 -0.000 0.000 0.208 132 L C 2.637 179.666 176.870 0.265 0.000 1.077 132 L CA 1.454 56.343 54.840 0.082 0.000 0.747 132 L CB -0.500 41.442 42.059 -0.196 0.000 0.896 132 L HN 0.206 nan 8.230 nan 0.000 0.432 133 K N -0.329 120.182 120.400 0.186 0.000 2.148 133 K HA -0.177 4.143 4.320 -0.000 0.000 0.204 133 K C 2.197 178.940 176.600 0.238 0.000 1.050 133 K CA 1.140 57.562 56.287 0.225 0.000 0.942 133 K CB -0.081 32.503 32.500 0.139 0.000 0.724 133 K HN 0.370 nan 8.250 nan 0.000 0.446 134 Q N 0.571 120.477 119.800 0.177 0.000 2.050 134 Q HA -0.140 4.200 4.340 -0.000 0.000 0.202 134 Q C 2.139 178.277 176.000 0.230 0.000 0.980 134 Q CA 1.382 57.282 55.803 0.162 0.000 0.840 134 Q CB -0.155 28.638 28.738 0.091 0.000 0.898 134 Q HN 0.313 nan 8.270 nan 0.000 0.424 135 I N 0.651 121.379 120.570 0.265 0.000 2.127 135 I HA -0.318 3.852 4.170 -0.000 0.000 0.241 135 I C 2.472 178.834 176.117 0.407 0.000 1.075 135 I CA 1.133 62.638 61.300 0.342 0.000 1.334 135 I CB -0.481 37.772 38.000 0.422 0.000 1.040 135 I HN 0.183 nan 8.210 nan 0.000 0.405 136 A N -0.149 122.914 122.820 0.405 0.000 1.883 136 A HA -0.300 4.020 4.320 -0.000 0.000 0.217 136 A C 2.359 180.089 177.584 0.243 0.000 1.186 136 A CA 1.885 54.091 52.037 0.283 0.000 0.624 136 A CB -1.138 18.053 19.000 0.318 0.000 0.822 136 A HN 0.536 nan 8.150 nan 0.000 0.444 137 H N -1.765 117.423 119.070 0.197 0.000 2.319 137 H HA -0.186 4.370 4.556 -0.000 0.000 0.299 137 H C 1.992 177.410 175.328 0.149 0.000 1.092 137 H CA 2.187 58.362 56.048 0.212 0.000 1.302 137 H CB -0.411 29.469 29.762 0.196 0.000 1.373 137 H HN 0.481 nan 8.280 nan 0.000 0.497 138 F N 0.865 120.815 119.950 -0.001 0.000 2.043 138 F HA -0.282 4.245 4.527 -0.000 0.000 0.297 138 F C 2.173 177.668 175.800 -0.508 0.000 1.121 138 F CA 1.936 59.727 58.000 -0.349 0.000 1.199 138 F CB -0.911 37.699 39.000 -0.650 0.000 0.968 138 F HN 0.043 nan 8.300 nan 0.000 0.478 139 F N 0.604 120.434 119.950 -0.200 0.000 2.293 139 F HA -0.086 4.441 4.527 -0.000 0.000 0.300 139 F C 2.512 178.218 175.800 -0.157 0.000 1.086 139 F CA 1.507 59.343 58.000 -0.273 0.000 1.375 139 F CB -0.939 37.979 39.000 -0.136 0.000 1.045 139 F HN 0.136 nan 8.300 nan 0.000 0.516 140 E N -0.936 119.208 120.200 -0.092 0.000 2.106 140 E HA -0.183 4.167 4.350 -0.000 0.000 0.192 140 E C 1.644 177.947 176.600 -0.495 0.000 0.984 140 E CA 1.240 57.456 56.400 -0.307 0.000 0.806 140 E CB 0.010 29.427 29.700 -0.471 0.000 0.750 140 E HN 0.431 nan 8.360 nan 0.000 0.458 141 H N -1.754 117.184 119.070 -0.220 0.000 2.885 141 H HA 0.009 4.565 4.556 -0.000 0.000 0.260 141 H C 1.425 176.628 175.328 -0.209 0.000 0.985 141 H CA 0.556 56.461 56.048 -0.239 0.000 1.210 141 H CB 0.076 29.607 29.762 -0.386 0.000 1.466 141 H HN 0.412 nan 8.280 nan 0.000 0.493 142 Y N 1.395 121.400 120.300 -0.492 0.000 2.421 142 Y HA 0.038 4.588 4.550 -0.000 0.000 0.292 142 Y C 1.307 177.015 175.900 -0.321 0.000 1.136 142 Y CA 0.563 58.316 58.100 -0.578 0.000 1.255 142 Y CB -0.043 37.676 38.460 -1.235 0.000 0.991 142 Y HN -0.152 nan 8.280 nan 0.000 0.552 143 K N 0.592 120.701 120.400 -0.485 0.000 2.437 143 K HA 0.005 4.325 4.320 -0.000 0.000 0.198 143 K C 0.388 176.881 176.600 -0.180 0.000 1.024 143 K CA 0.164 56.201 56.287 -0.417 0.000 1.148 143 K CB 0.142 32.360 32.500 -0.471 0.000 0.860 143 K HN 0.281 nan 8.250 nan 0.000 0.515 144 D N 1.075 121.414 120.400 -0.101 0.000 2.218 144 D HA -0.110 4.530 4.640 -0.000 0.000 0.204 144 D C 1.263 177.555 176.300 -0.014 0.000 0.976 144 D CA 1.046 55.034 54.000 -0.021 0.000 0.853 144 D CB 0.240 41.064 40.800 0.041 0.000 0.939 144 D HN 0.215 nan 8.370 nan 0.000 0.481 145 L N 0.487 121.698 121.223 -0.019 0.000 2.607 145 L HA 0.106 4.446 4.340 -0.000 0.000 0.228 145 L C 0.374 177.243 176.870 -0.001 0.000 1.123 145 L CA 0.059 54.902 54.840 0.005 0.000 0.890 145 L CB 0.196 42.279 42.059 0.039 0.000 1.103 145 L HN -0.209 nan 8.230 nan 0.000 0.468 146 E N 1.976 122.159 120.200 -0.028 0.000 2.259 146 E HA 0.220 4.570 4.350 -0.000 0.000 0.281 146 E C -2.166 174.423 176.600 -0.019 0.000 1.037 146 E CA -2.133 54.250 56.400 -0.030 0.000 0.854 146 E CB 0.727 30.384 29.700 -0.072 0.000 1.051 146 E HN -0.075 nan 8.360 nan 0.000 0.409 147 P HA 0.037 nan 4.420 nan 0.000 0.261 147 P C 0.784 178.091 177.300 0.013 0.000 1.203 147 P CA 0.573 63.673 63.100 0.000 0.000 0.767 147 P CB 0.368 32.065 31.700 -0.004 0.000 0.785 148 G N 2.183 111.004 108.800 0.036 0.000 2.199 148 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.254 148 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.254 148 G C 0.163 175.137 174.900 0.123 0.000 0.982 148 G CA -0.259 44.890 45.100 0.080 0.000 0.632 148 G HN 0.483 nan 8.290 nan 0.000 0.529 149 K N 1.082 121.506 120.400 0.041 0.000 2.322 149 K HA 0.397 4.716 4.320 -0.000 0.000 0.283 149 K C 0.466 177.098 176.600 0.054 0.000 1.042 149 K CA -0.160 56.103 56.287 -0.039 0.000 0.958 149 K CB 0.567 32.996 32.500 -0.119 0.000 0.984 149 K HN 0.640 nan 8.250 nan 0.000 0.473 150 W N 0.852 122.115 121.300 -0.061 0.000 2.936 150 W HA 0.639 5.299 4.660 -0.000 0.000 0.338 150 W C -1.397 175.079 176.519 -0.070 0.000 1.121 150 W CA -1.108 56.199 57.345 -0.064 0.000 1.209 150 W CB 0.546 29.977 29.460 -0.048 0.000 1.420 150 W HN 0.007 nan 8.180 nan 0.000 0.516 151 V N 2.713 122.710 119.914 0.138 0.000 2.686 151 V HA 0.384 4.504 4.120 -0.000 0.000 0.306 151 V C -0.475 175.688 176.094 0.115 0.000 1.065 151 V CA -1.046 61.249 62.300 -0.009 0.000 0.894 151 V CB 2.028 33.794 31.823 -0.096 0.000 1.004 151 V HN 0.502 nan 8.190 nan 0.000 0.424 152 K N 4.837 125.317 120.400 0.134 0.000 2.323 152 K HA 0.610 4.930 4.320 -0.000 0.000 0.259 152 K C -1.212 175.380 176.600 -0.013 0.000 0.947 152 K CA -0.815 55.526 56.287 0.090 0.000 0.819 152 K CB 2.369 34.972 32.500 0.172 0.000 1.109 152 K HN 0.399 nan 8.250 nan 0.000 0.429 153 I N 2.981 123.518 120.570 -0.054 0.000 2.352 153 I HA 0.147 4.317 4.170 -0.000 0.000 0.290 153 I C 1.074 177.126 176.117 -0.108 0.000 1.036 153 I CA 0.131 61.357 61.300 -0.123 0.000 1.336 153 I CB 0.439 38.365 38.000 -0.123 0.000 1.407 153 I HN 0.750 nan 8.210 nan 0.000 0.497 154 G N 5.817 114.521 108.800 -0.160 0.000 2.531 154 G HA2 0.246 4.205 3.960 -0.000 0.000 0.281 154 G HA3 0.246 4.205 3.960 -0.000 0.000 0.281 154 G C -0.379 174.429 174.900 -0.152 0.000 1.382 154 G CA -0.528 44.497 45.100 -0.125 0.000 1.045 154 G HN 0.544 nan 8.290 nan 0.000 0.533 155 D N -0.092 120.248 120.400 -0.101 0.000 2.389 155 D HA 0.087 4.727 4.640 -0.000 0.000 0.247 155 D C -0.314 175.913 176.300 -0.121 0.000 1.128 155 D CA 0.305 54.285 54.000 -0.034 0.000 0.884 155 D CB 0.888 41.684 40.800 -0.007 0.000 1.194 155 D HN 0.209 nan 8.370 nan 0.000 0.441 156 W N 1.108 122.272 121.300 -0.228 0.000 2.223 156 W HA 0.265 4.925 4.660 -0.000 0.000 0.334 156 W C 1.347 177.633 176.519 -0.387 0.000 1.334 156 W CA -0.178 56.919 57.345 -0.413 0.000 1.246 156 W CB 0.395 29.381 29.460 -0.790 0.000 1.184 156 W HN 0.263 nan 8.180 nan 0.000 0.563 157 G N 3.086 111.781 108.800 -0.175 0.000 2.390 157 G HA2 0.282 4.242 3.960 -0.000 0.000 0.270 157 G HA3 0.282 4.242 3.960 -0.000 0.000 0.270 157 G C -0.292 174.706 174.900 0.163 0.000 1.211 157 G CA -0.729 44.289 45.100 -0.136 0.000 0.842 157 G HN 0.530 nan 8.290 nan 0.000 0.519 158 D N 0.205 120.788 120.400 0.305 0.000 2.414 158 D HA 0.031 4.671 4.640 -0.000 0.000 0.259 158 D C 1.550 178.056 176.300 0.344 0.000 1.269 158 D CA -0.227 54.034 54.000 0.435 0.000 1.028 158 D CB 0.427 41.425 40.800 0.329 0.000 1.093 158 D HN 0.560 nan 8.370 nan 0.000 0.545 159 E N -0.642 119.725 120.200 0.278 0.000 2.160 159 E HA -0.241 4.109 4.350 -0.000 0.000 0.195 159 E C 0.811 177.516 176.600 0.174 0.000 0.991 159 E CA 1.199 57.725 56.400 0.210 0.000 0.810 159 E CB -0.282 29.519 29.700 0.169 0.000 0.742 159 E HN 0.383 nan 8.360 nan 0.000 0.466 160 D N 0.323 120.827 120.400 0.174 0.000 2.123 160 D HA -0.149 4.490 4.640 -0.000 0.000 0.200 160 D C 1.733 178.130 176.300 0.161 0.000 0.976 160 D CA 0.938 55.024 54.000 0.143 0.000 0.831 160 D CB -0.365 40.511 40.800 0.128 0.000 0.974 160 D HN 0.255 nan 8.370 nan 0.000 0.469 161 Y N 2.050 122.413 120.300 0.104 0.000 2.165 161 Y HA -0.204 4.346 4.550 -0.000 0.000 0.286 161 Y C 2.311 178.285 175.900 0.124 0.000 1.155 161 Y CA 1.631 59.792 58.100 0.102 0.000 1.164 161 Y CB -0.308 38.199 38.460 0.079 0.000 0.978 161 Y HN -0.062 nan 8.280 nan 0.000 0.513 162 A N 0.442 123.344 122.820 0.137 0.000 1.902 162 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 162 A C 2.336 179.962 177.584 0.070 0.000 1.181 162 A CA 1.794 53.884 52.037 0.088 0.000 0.623 162 A CB -0.606 18.480 19.000 0.144 0.000 0.818 162 A HN 0.519 nan 8.150 nan 0.000 0.443 163 R N -0.623 119.915 120.500 0.065 0.000 2.075 163 R HA -0.118 4.222 4.340 -0.000 0.000 0.232 163 R C 2.381 178.687 176.300 0.009 0.000 1.126 163 R CA 1.619 57.746 56.100 0.047 0.000 0.963 163 R CB -0.263 30.069 30.300 0.053 0.000 0.858 163 R HN 0.618 nan 8.270 nan 0.000 0.435 164 K N 0.321 120.707 120.400 -0.023 0.000 2.032 164 K HA -0.199 4.121 4.320 -0.000 0.000 0.209 164 K C 1.905 178.451 176.600 -0.089 0.000 1.048 164 K CA 1.570 57.822 56.287 -0.058 0.000 0.927 164 K CB -0.266 32.192 32.500 -0.069 0.000 0.712 164 K HN 0.035 nan 8.250 nan 0.000 0.441 165 F N 1.529 121.282 119.950 -0.328 0.000 2.095 165 F HA -0.208 4.318 4.527 -0.000 0.000 0.298 165 F C 1.761 177.476 175.800 -0.142 0.000 1.104 165 F CA 1.664 59.486 58.000 -0.297 0.000 1.232 165 F CB -0.123 38.619 39.000 -0.431 0.000 0.987 165 F HN 0.010 nan 8.300 nan 0.000 0.475 166 I N -0.751 119.810 120.570 -0.014 0.000 2.179 166 I HA -0.293 3.877 4.170 -0.000 0.000 0.242 166 I C 2.285 178.340 176.117 -0.103 0.000 1.088 166 I CA 1.186 62.450 61.300 -0.060 0.000 1.357 166 I CB -0.685 37.336 38.000 0.036 0.000 1.051 166 I HN -0.017 nan 8.210 nan 0.000 0.409 167 V N 0.811 120.683 119.914 -0.070 0.000 2.332 167 V HA -0.302 3.817 4.120 -0.000 0.000 0.248 167 V C 2.358 178.396 176.094 -0.094 0.000 1.055 167 V CA 2.017 64.279 62.300 -0.062 0.000 1.038 167 V CB -0.708 31.092 31.823 -0.038 0.000 0.651 167 V HN 0.445 nan 8.190 nan 0.000 0.450 168 E N 0.131 120.250 120.200 -0.135 0.000 2.110 168 E HA -0.199 4.151 4.350 -0.000 0.000 0.193 168 E C 2.276 178.764 176.600 -0.187 0.000 0.988 168 E CA 1.330 57.638 56.400 -0.153 0.000 0.804 168 E CB -0.331 29.264 29.700 -0.176 0.000 0.745 168 E HN 0.624 nan 8.360 nan 0.000 0.458 169 A N 0.797 123.456 122.820 -0.269 0.000 1.968 169 A HA -0.109 4.211 4.320 -0.000 0.000 0.217 169 A C 2.110 179.620 177.584 -0.122 0.000 1.169 169 A CA 0.758 52.652 52.037 -0.239 0.000 0.638 169 A CB -0.389 18.410 19.000 -0.335 0.000 0.812 169 A HN 0.124 nan 8.150 nan 0.000 0.446 170 I N -0.705 119.810 120.570 -0.091 0.000 2.202 170 I HA -0.218 3.952 4.170 -0.000 0.000 0.242 170 I C 2.557 178.651 176.117 -0.037 0.000 1.091 170 I CA 1.712 62.987 61.300 -0.040 0.000 1.368 170 I CB -0.211 37.773 38.000 -0.026 0.000 1.058 170 I HN 0.322 nan 8.210 nan 0.000 0.410 171 E N 1.265 121.434 120.200 -0.050 0.000 2.077 171 E HA -0.241 4.109 4.350 -0.000 0.000 0.193 171 E C 2.222 178.797 176.600 -0.042 0.000 0.989 171 E CA 1.367 57.742 56.400 -0.042 0.000 0.800 171 E CB -0.179 29.495 29.700 -0.044 0.000 0.746 171 E HN 0.175 nan 8.360 nan 0.000 0.452 172 R N -0.511 119.953 120.500 -0.059 0.000 2.105 172 R HA -0.091 4.249 4.340 -0.000 0.000 0.239 172 R C 1.984 178.262 176.300 -0.036 0.000 1.135 172 R CA 1.409 57.477 56.100 -0.054 0.000 0.967 172 R CB -0.320 29.932 30.300 -0.079 0.000 0.861 172 R HN 0.224 nan 8.270 nan 0.000 0.442 173 A N 0.392 123.195 122.820 -0.028 0.000 2.167 173 A HA 0.012 4.331 4.320 -0.000 0.000 0.214 173 A C 0.653 178.235 177.584 -0.003 0.000 1.151 173 A CA 0.456 52.490 52.037 -0.006 0.000 0.735 173 A CB -0.029 18.983 19.000 0.020 0.000 0.802 173 A HN 0.216 nan 8.150 nan 0.000 0.467 174 K N 0.000 120.393 120.400 -0.012 0.000 2.780 174 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 174 K CA 0.000 56.278 56.287 -0.014 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