REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2qq1_1_C DATA FIRST_RESID 4 DATA SEQUENCE KKAVIGVVTI SDRASKGIYE DISGKAIIDY LKDVIITPFE VEYRVIPDER DATA SEQUENCE DLIEKTLIEL ADEKGCSLIL TTGGTGPAPR DVTPEATEAV CEKMLPGFGE DATA SEQUENCE LMRQVSLKQV PTAILSRQTA GIRGSCLIVN LPGKPQSIKV CLDAVMPAIP DATA SEQUENCE YCIDLIGGAY IDTDPNKVKA FRP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.641 176.600 0.068 0.000 0.988 4 K CA 0.000 56.318 56.287 0.052 0.000 0.838 4 K CB 0.000 32.526 32.500 0.043 0.000 1.064 5 K N 2.347 122.783 120.400 0.060 0.000 2.368 5 K HA 0.405 4.724 4.320 -0.001 0.000 0.282 5 K C -0.599 176.053 176.600 0.086 0.000 1.035 5 K CA 0.167 56.496 56.287 0.071 0.000 0.973 5 K CB 0.943 33.476 32.500 0.055 0.000 0.957 5 K HN 0.279 nan 8.250 nan 0.000 0.474 6 A N 4.441 127.331 122.820 0.117 0.000 2.302 6 A HA 0.392 4.712 4.320 -0.001 0.000 0.295 6 A C -0.826 176.853 177.584 0.160 0.000 1.235 6 A CA -0.665 51.451 52.037 0.132 0.000 0.876 6 A CB 0.559 19.657 19.000 0.162 0.000 1.133 6 A HN 0.467 nan 8.150 nan 0.000 0.533 7 V N 4.722 124.707 119.914 0.118 0.000 2.487 7 V HA 0.405 4.524 4.120 -0.001 0.000 0.298 7 V C -0.278 175.880 176.094 0.106 0.000 1.028 7 V CA -0.255 62.122 62.300 0.129 0.000 0.860 7 V CB 1.535 33.410 31.823 0.087 0.000 0.991 7 V HN 0.764 nan 8.190 nan 0.000 0.427 8 I N 3.665 124.321 120.570 0.144 0.000 2.378 8 I HA 0.583 4.753 4.170 -0.001 0.000 0.291 8 I C 0.834 177.008 176.117 0.095 0.000 0.992 8 I CA -0.322 61.028 61.300 0.083 0.000 1.154 8 I CB 1.853 39.874 38.000 0.035 0.000 1.315 8 I HN 0.733 nan 8.210 nan 0.000 0.448 9 G N 5.299 114.132 108.800 0.055 0.000 2.377 9 G HA2 0.549 4.508 3.960 -0.001 0.000 0.299 9 G HA3 0.549 4.508 3.960 -0.001 0.000 0.299 9 G C -0.783 174.153 174.900 0.060 0.000 1.150 9 G CA -0.258 44.876 45.100 0.056 0.000 0.847 9 G HN 0.360 nan 8.290 nan 0.000 0.501 10 V N 2.587 122.557 119.914 0.094 0.000 2.419 10 V HA 0.288 4.408 4.120 -0.001 0.000 0.287 10 V C -0.371 175.740 176.094 0.028 0.000 1.017 10 V CA -0.625 61.741 62.300 0.110 0.000 0.844 10 V CB 1.552 33.519 31.823 0.240 0.000 1.011 10 V HN 0.545 nan 8.190 nan 0.000 0.429 11 V N 3.743 123.638 119.914 -0.031 0.000 2.357 11 V HA 0.414 4.533 4.120 -0.001 0.000 0.284 11 V C 0.408 176.444 176.094 -0.097 0.000 1.018 11 V CA -0.253 61.982 62.300 -0.108 0.000 0.841 11 V CB 1.818 33.591 31.823 -0.083 0.000 0.991 11 V HN 0.845 nan 8.190 nan 0.000 0.437 12 T N 6.818 121.275 114.554 -0.161 0.000 2.733 12 T HA 0.580 4.930 4.350 -0.001 0.000 0.294 12 T C -0.074 174.567 174.700 -0.098 0.000 0.956 12 T CA 0.030 62.073 62.100 -0.095 0.000 0.987 12 T CB 0.398 69.225 68.868 -0.069 0.000 0.920 12 T HN 0.394 nan 8.240 nan 0.000 0.470 13 I N 3.018 123.550 120.570 -0.064 0.000 2.307 13 I HA 0.305 4.474 4.170 -0.001 0.000 0.289 13 I C 0.560 176.652 176.117 -0.043 0.000 1.021 13 I CA -0.360 60.907 61.300 -0.055 0.000 1.224 13 I CB 1.306 39.279 38.000 -0.045 0.000 1.376 13 I HN 0.468 nan 8.210 nan 0.000 0.470 14 S N 3.933 119.608 115.700 -0.042 0.000 2.508 14 S HA 0.222 4.691 4.470 -0.001 0.000 0.284 14 S C 0.458 175.045 174.600 -0.022 0.000 1.192 14 S CA -0.782 57.399 58.200 -0.033 0.000 1.070 14 S CB 0.772 63.951 63.200 -0.034 0.000 1.004 14 S HN 0.692 nan 8.310 nan 0.000 0.493 15 D N 3.065 123.456 120.400 -0.015 0.000 2.342 15 D HA 0.050 4.690 4.640 -0.001 0.000 0.221 15 D C 0.536 176.837 176.300 0.001 0.000 1.101 15 D CA -0.222 53.773 54.000 -0.007 0.000 0.837 15 D CB -0.196 40.601 40.800 -0.005 0.000 0.938 15 D HN 0.674 nan 8.370 nan 0.000 0.508 16 R N -0.884 119.617 120.500 0.002 0.000 2.647 16 R HA 0.668 5.007 4.340 -0.001 0.000 0.295 16 R C 0.240 176.549 176.300 0.016 0.000 1.267 16 R CA -0.474 55.636 56.100 0.016 0.000 1.386 16 R CB 0.130 30.449 30.300 0.033 0.000 1.309 16 R HN -0.062 nan 8.270 nan 0.000 0.692 17 A N 0.337 123.161 122.820 0.006 0.000 2.072 17 A HA -0.014 4.305 4.320 -0.001 0.000 0.216 17 A C 1.950 179.542 177.584 0.013 0.000 1.156 17 A CA 1.188 53.228 52.037 0.005 0.000 0.701 17 A CB 0.114 19.111 19.000 -0.004 0.000 0.816 17 A HN 0.486 nan 8.150 nan 0.000 0.458 18 S N -0.423 115.285 115.700 0.014 0.000 2.427 18 S HA -0.011 4.459 4.470 -0.001 0.000 0.224 18 S C 1.834 176.449 174.600 0.025 0.000 1.047 18 S CA 0.946 59.156 58.200 0.016 0.000 0.953 18 S CB -0.197 63.011 63.200 0.012 0.000 0.824 18 S HN 0.560 nan 8.310 nan 0.000 0.502 19 K N 0.457 120.876 120.400 0.032 0.000 2.288 19 K HA 0.196 4.515 4.320 -0.001 0.000 0.201 19 K C 0.748 177.386 176.600 0.064 0.000 1.048 19 K CA 0.569 56.883 56.287 0.045 0.000 0.956 19 K CB -0.215 32.316 32.500 0.053 0.000 0.746 19 K HN 0.494 nan 8.250 nan 0.000 0.461 20 G N 1.747 110.587 108.800 0.066 0.000 3.355 20 G HA2 -0.145 3.815 3.960 -0.001 0.000 0.686 20 G HA3 -0.145 3.815 3.960 -0.001 0.000 0.686 20 G C -0.722 174.257 174.900 0.132 0.000 1.097 20 G CA -0.998 44.154 45.100 0.086 0.000 0.881 20 G HN 0.111 nan 8.290 nan 0.000 0.550 21 I N 2.962 123.584 120.570 0.087 0.000 2.325 21 I HA 0.309 4.478 4.170 -0.001 0.000 0.291 21 I C 1.189 177.359 176.117 0.088 0.000 1.019 21 I CA -0.838 60.484 61.300 0.037 0.000 1.302 21 I CB 0.856 38.847 38.000 -0.014 0.000 1.401 21 I HN 0.677 nan 8.210 nan 0.000 0.485 22 Y N 3.861 124.173 120.300 0.021 0.000 2.467 22 Y HA 0.473 5.022 4.550 -0.001 0.000 0.250 22 Y C 0.101 176.015 175.900 0.024 0.000 1.155 22 Y CA -0.693 57.419 58.100 0.020 0.000 1.249 22 Y CB -0.175 38.294 38.460 0.016 0.000 1.146 22 Y HN 0.623 nan 8.280 nan 0.000 0.524 23 E N -0.944 119.092 120.200 -0.275 0.000 2.411 23 E HA 0.265 4.614 4.350 -0.001 0.000 0.279 23 E C -1.973 174.524 176.600 -0.171 0.000 1.132 23 E CA -0.919 55.373 56.400 -0.180 0.000 0.876 23 E CB 0.683 30.275 29.700 -0.180 0.000 1.335 23 E HN -0.039 nan 8.360 nan 0.000 0.436 24 D N 1.048 121.405 120.400 -0.071 0.000 2.472 24 D HA 0.240 4.880 4.640 -0.001 0.000 0.248 24 D C 0.357 176.653 176.300 -0.005 0.000 1.271 24 D CA -0.533 53.454 54.000 -0.023 0.000 0.888 24 D CB 0.495 41.340 40.800 0.074 0.000 1.337 24 D HN 0.637 nan 8.370 nan 0.000 0.526 25 I N -1.004 119.550 120.570 -0.028 0.000 2.761 25 I HA 0.002 4.172 4.170 -0.001 0.000 0.261 25 I C 1.369 177.493 176.117 0.011 0.000 1.198 25 I CA 0.257 61.553 61.300 -0.006 0.000 1.482 25 I CB 0.002 37.995 38.000 -0.010 0.000 1.100 25 I HN -0.011 nan 8.210 nan 0.000 0.445 26 S N 2.011 117.719 115.700 0.012 0.000 2.345 26 S HA -0.004 4.465 4.470 -0.001 0.000 0.219 26 S C 2.118 176.750 174.600 0.054 0.000 1.031 26 S CA 1.384 59.599 58.200 0.024 0.000 0.984 26 S CB -0.807 62.401 63.200 0.013 0.000 0.874 26 S HN 0.694 nan 8.310 nan 0.000 0.451 27 G N 1.758 110.616 108.800 0.097 0.000 2.422 27 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.218 27 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.218 27 G C 1.307 176.254 174.900 0.078 0.000 1.146 27 G CA 1.032 46.234 45.100 0.171 0.000 0.769 27 G HN 0.463 nan 8.290 nan 0.000 0.547 28 K N 0.615 121.035 120.400 0.034 0.000 2.032 28 K HA -0.015 4.305 4.320 -0.001 0.000 0.209 28 K C 2.786 179.408 176.600 0.037 0.000 1.048 28 K CA 1.326 57.617 56.287 0.007 0.000 0.927 28 K CB -0.340 32.161 32.500 0.001 0.000 0.712 28 K HN 0.204 nan 8.250 nan 0.000 0.441 29 A N 1.274 124.122 122.820 0.046 0.000 1.933 29 A HA -0.136 4.183 4.320 -0.001 0.000 0.218 29 A C 2.077 179.718 177.584 0.095 0.000 1.175 29 A CA 1.477 53.553 52.037 0.065 0.000 0.628 29 A CB -0.494 18.535 19.000 0.047 0.000 0.814 29 A HN 0.358 nan 8.150 nan 0.000 0.444 30 I N -0.613 120.003 120.570 0.077 0.000 2.233 30 I HA -0.209 3.961 4.170 -0.001 0.000 0.243 30 I C 2.307 178.502 176.117 0.130 0.000 1.093 30 I CA 1.179 62.531 61.300 0.085 0.000 1.380 30 I CB -0.305 37.733 38.000 0.064 0.000 1.067 30 I HN 0.276 nan 8.210 nan 0.000 0.413 31 I N 0.782 121.414 120.570 0.103 0.000 2.226 31 I HA -0.312 3.857 4.170 -0.001 0.000 0.245 31 I C 2.059 178.249 176.117 0.121 0.000 1.100 31 I CA 1.377 62.740 61.300 0.105 0.000 1.374 31 I CB -0.475 37.542 38.000 0.028 0.000 1.057 31 I HN 0.260 nan 8.210 nan 0.000 0.413 32 D N -0.006 120.453 120.400 0.098 0.000 2.144 32 D HA -0.241 4.399 4.640 -0.001 0.000 0.199 32 D C 1.931 178.297 176.300 0.110 0.000 0.984 32 D CA 1.410 55.462 54.000 0.087 0.000 0.834 32 D CB -0.371 40.470 40.800 0.068 0.000 0.955 32 D HN 0.381 nan 8.370 nan 0.000 0.465 33 Y N 1.332 121.650 120.300 0.031 0.000 2.145 33 Y HA -0.152 4.398 4.550 -0.000 0.000 0.286 33 Y C 2.314 178.226 175.900 0.022 0.000 1.145 33 Y CA 1.240 59.353 58.100 0.022 0.000 1.148 33 Y CB -0.225 38.242 38.460 0.011 0.000 0.981 33 Y HN -0.106 nan 8.280 nan 0.000 0.507 34 L N -0.060 121.308 121.223 0.242 0.000 2.017 34 L HA -0.260 4.080 4.340 -0.001 0.000 0.208 34 L C 2.457 179.424 176.870 0.162 0.000 1.073 34 L CA 1.421 56.330 54.840 0.114 0.000 0.745 34 L CB -0.591 41.504 42.059 0.060 0.000 0.894 34 L HN 0.115 nan 8.230 nan 0.000 0.432 35 K N -0.134 120.409 120.400 0.239 0.000 2.097 35 K HA -0.210 4.110 4.320 -0.001 0.000 0.206 35 K C 1.689 178.343 176.600 0.088 0.000 1.049 35 K CA 1.627 58.047 56.287 0.221 0.000 0.933 35 K CB -0.367 32.212 32.500 0.132 0.000 0.717 35 K HN 0.310 nan 8.250 nan 0.000 0.442 36 D N 0.534 120.931 120.400 -0.005 0.000 2.149 36 D HA -0.120 4.519 4.640 -0.001 0.000 0.201 36 D C 1.726 177.954 176.300 -0.119 0.000 0.972 36 D CA 1.054 55.006 54.000 -0.080 0.000 0.835 36 D CB 0.380 41.092 40.800 -0.148 0.000 0.966 36 D HN 0.047 nan 8.370 nan 0.000 0.476 37 V N -1.426 118.380 119.914 -0.179 0.000 3.263 37 V HA 0.328 4.448 4.120 -0.001 0.000 0.248 37 V C 1.030 177.092 176.094 -0.054 0.000 1.145 37 V CA -0.213 61.990 62.300 -0.162 0.000 1.107 37 V CB -0.277 31.369 31.823 -0.294 0.000 0.797 37 V HN 0.005 nan 8.190 nan 0.000 0.467 38 I N 2.221 122.786 120.570 -0.008 0.000 2.416 38 I HA 0.246 4.415 4.170 -0.001 0.000 0.288 38 I C 1.261 177.454 176.117 0.126 0.000 1.051 38 I CA 0.063 61.383 61.300 0.033 0.000 1.375 38 I CB 1.517 39.477 38.000 -0.066 0.000 1.407 38 I HN 0.348 nan 8.210 nan 0.000 0.516 39 I N 1.578 122.206 120.570 0.096 0.000 3.941 39 I HA 0.133 4.302 4.170 -0.001 0.000 0.321 39 I C 0.791 176.988 176.117 0.133 0.000 1.284 39 I CA -0.122 61.239 61.300 0.101 0.000 1.226 39 I CB 0.015 38.055 38.000 0.068 0.000 1.045 39 I HN 0.510 nan 8.210 nan 0.000 0.420 40 T N 0.630 115.287 114.554 0.171 0.000 2.934 40 T HA 0.502 4.852 4.350 -0.001 0.000 0.283 40 T C -2.459 172.396 174.700 0.258 0.000 1.005 40 T CA -1.768 60.452 62.100 0.199 0.000 1.041 40 T CB 1.035 70.032 68.868 0.215 0.000 1.042 40 T HN 0.016 nan 8.240 nan 0.000 0.505 41 P HA 0.361 nan 4.420 nan 0.000 0.276 41 P C -1.054 176.390 177.300 0.239 0.000 1.235 41 P CA -0.274 62.908 63.100 0.136 0.000 0.772 41 P CB 0.005 31.749 31.700 0.073 0.000 0.871 42 F N -0.283 119.688 119.950 0.035 0.000 2.693 42 F HA 0.639 5.166 4.527 -0.000 0.000 0.309 42 F C -1.191 174.626 175.800 0.028 0.000 1.129 42 F CA -1.068 56.952 58.000 0.033 0.000 0.948 42 F CB 1.355 40.375 39.000 0.033 0.000 1.315 42 F HN 0.050 nan 8.300 nan 0.000 0.447 43 E N 1.363 121.652 120.200 0.148 0.000 2.281 43 E HA 0.681 5.031 4.350 -0.001 0.000 0.262 43 E C -1.333 175.392 176.600 0.209 0.000 0.933 43 E CA -1.006 55.418 56.400 0.040 0.000 0.809 43 E CB 2.823 32.542 29.700 0.031 0.000 1.242 43 E HN 0.553 nan 8.360 nan 0.000 0.418 44 V N 1.716 121.712 119.914 0.136 0.000 2.448 44 V HA 0.228 4.347 4.120 -0.001 0.000 0.295 44 V C -0.245 175.930 176.094 0.136 0.000 1.025 44 V CA -0.739 61.670 62.300 0.181 0.000 0.859 44 V CB 1.791 33.729 31.823 0.192 0.000 0.988 44 V HN 0.437 nan 8.190 nan 0.000 0.431 45 E N 3.751 124.032 120.200 0.136 0.000 2.081 45 E HA 0.277 4.627 4.350 -0.001 0.000 0.276 45 E C -1.438 175.261 176.600 0.164 0.000 0.950 45 E CA -0.372 56.099 56.400 0.118 0.000 0.776 45 E CB 1.967 31.711 29.700 0.074 0.000 1.094 45 E HN 0.629 nan 8.360 nan 0.000 0.402 46 Y N 3.888 124.204 120.300 0.028 0.000 2.360 46 Y HA 0.396 4.946 4.550 -0.000 0.000 0.337 46 Y C -0.604 175.303 175.900 0.012 0.000 1.039 46 Y CA -0.634 57.479 58.100 0.022 0.000 1.109 46 Y CB 0.860 39.335 38.460 0.024 0.000 1.201 46 Y HN 0.237 nan 8.280 nan 0.000 0.458 47 R N 5.052 125.218 120.500 -0.557 0.000 2.574 47 R HA 0.542 4.882 4.340 -0.001 0.000 0.288 47 R C -1.942 173.977 176.300 -0.635 0.000 1.004 47 R CA -1.023 54.791 56.100 -0.476 0.000 0.895 47 R CB 1.845 32.018 30.300 -0.212 0.000 1.191 47 R HN 0.538 nan 8.270 nan 0.000 0.444 48 V N 5.100 124.733 119.914 -0.469 0.000 2.376 48 V HA 0.539 4.659 4.120 -0.001 0.000 0.287 48 V C 0.209 176.205 176.094 -0.163 0.000 1.015 48 V CA -0.692 61.421 62.300 -0.311 0.000 0.834 48 V CB 1.394 33.090 31.823 -0.211 0.000 1.001 48 V HN 0.663 nan 8.190 nan 0.000 0.428 49 I N 3.277 123.771 120.570 -0.127 0.000 2.828 49 I HA 0.779 4.949 4.170 -0.001 0.000 0.302 49 I C -2.692 173.390 176.117 -0.059 0.000 1.101 49 I CA -2.663 58.589 61.300 -0.081 0.000 1.031 49 I CB 2.801 40.755 38.000 -0.076 0.000 1.231 49 I HN 0.319 nan 8.210 nan 0.000 0.427 50 P HA 0.065 nan 4.420 nan 0.000 0.272 50 P C -0.896 176.386 177.300 -0.030 0.000 1.230 50 P CA -0.058 63.024 63.100 -0.030 0.000 0.788 50 P CB 0.476 32.163 31.700 -0.021 0.000 0.949 51 D N 0.043 120.429 120.400 -0.024 0.000 2.688 51 D HA 0.044 4.684 4.640 -0.001 0.000 0.228 51 D C -0.462 175.827 176.300 -0.019 0.000 1.116 51 D CA -0.055 53.931 54.000 -0.023 0.000 1.023 51 D CB -0.726 40.063 40.800 -0.020 0.000 1.100 51 D HN 0.310 nan 8.370 nan 0.000 0.487 52 E N 0.897 121.085 120.200 -0.021 0.000 2.114 52 E HA 0.199 4.548 4.350 -0.001 0.000 0.266 52 E C 0.929 177.517 176.600 -0.020 0.000 0.896 52 E CA -0.763 55.626 56.400 -0.018 0.000 0.750 52 E CB 2.200 31.890 29.700 -0.017 0.000 1.121 52 E HN 0.155 nan 8.360 nan 0.000 0.413 53 R N 2.925 123.414 120.500 -0.018 0.000 2.133 53 R HA -0.303 4.036 4.340 -0.001 0.000 0.245 53 R C 1.568 177.857 176.300 -0.019 0.000 1.137 53 R CA 2.677 58.766 56.100 -0.019 0.000 0.947 53 R CB -0.075 30.216 30.300 -0.016 0.000 0.865 53 R HN 0.575 nan 8.270 nan 0.000 0.437 54 D N -0.591 119.798 120.400 -0.017 0.000 2.123 54 D HA -0.182 4.458 4.640 -0.001 0.000 0.196 54 D C 1.833 178.121 176.300 -0.020 0.000 0.992 54 D CA 1.128 55.117 54.000 -0.017 0.000 0.833 54 D CB -0.069 40.722 40.800 -0.014 0.000 0.954 54 D HN 0.251 nan 8.370 nan 0.000 0.455 55 L N 0.326 121.536 121.223 -0.021 0.000 2.056 55 L HA 0.000 4.340 4.340 -0.001 0.000 0.207 55 L C 2.065 178.917 176.870 -0.030 0.000 1.078 55 L CA 1.376 56.201 54.840 -0.025 0.000 0.749 55 L CB -0.514 41.529 42.059 -0.026 0.000 0.901 55 L HN 0.208 nan 8.230 nan 0.000 0.433 56 I N -0.531 120.020 120.570 -0.031 0.000 2.163 56 I HA -0.320 3.849 4.170 -0.001 0.000 0.243 56 I C 2.392 178.489 176.117 -0.033 0.000 1.085 56 I CA 1.631 62.910 61.300 -0.035 0.000 1.347 56 I CB -0.437 37.542 38.000 -0.034 0.000 1.044 56 I HN 0.345 nan 8.210 nan 0.000 0.408 57 E N 0.823 121.006 120.200 -0.028 0.000 2.058 57 E HA -0.290 4.059 4.350 -0.001 0.000 0.194 57 E C 2.184 178.769 176.600 -0.025 0.000 0.997 57 E CA 1.329 57.713 56.400 -0.027 0.000 0.801 57 E CB -0.149 29.538 29.700 -0.023 0.000 0.746 57 E HN 0.369 nan 8.360 nan 0.000 0.450 58 K N 0.530 120.916 120.400 -0.024 0.000 2.063 58 K HA -0.159 4.161 4.320 -0.001 0.000 0.208 58 K C 2.101 178.686 176.600 -0.024 0.000 1.048 58 K CA 1.770 58.044 56.287 -0.021 0.000 0.928 58 K CB -0.052 32.436 32.500 -0.020 0.000 0.713 58 K HN 0.020 nan 8.250 nan 0.000 0.442 59 T N 1.962 116.498 114.554 -0.029 0.000 2.708 59 T HA -0.109 4.240 4.350 -0.001 0.000 0.266 59 T C 1.807 176.488 174.700 -0.032 0.000 1.037 59 T CA 1.420 63.500 62.100 -0.034 0.000 1.146 59 T CB -0.140 68.701 68.868 -0.046 0.000 0.865 59 T HN 0.169 nan 8.240 nan 0.000 0.435 60 L N 0.211 121.414 121.223 -0.033 0.000 2.046 60 L HA -0.044 4.295 4.340 -0.001 0.000 0.208 60 L C 2.485 179.339 176.870 -0.026 0.000 1.077 60 L CA 1.233 56.053 54.840 -0.032 0.000 0.747 60 L CB -0.616 41.421 42.059 -0.037 0.000 0.896 60 L HN 0.270 nan 8.230 nan 0.000 0.432 61 I N -0.284 120.272 120.570 -0.024 0.000 2.226 61 I HA -0.294 3.875 4.170 -0.001 0.000 0.245 61 I C 2.685 178.793 176.117 -0.015 0.000 1.100 61 I CA 1.317 62.605 61.300 -0.019 0.000 1.374 61 I CB -0.290 37.699 38.000 -0.018 0.000 1.057 61 I HN 0.354 nan 8.210 nan 0.000 0.413 62 E N 1.420 121.611 120.200 -0.015 0.000 2.058 62 E HA -0.231 4.119 4.350 -0.001 0.000 0.194 62 E C 2.385 178.981 176.600 -0.007 0.000 0.997 62 E CA 1.347 57.741 56.400 -0.010 0.000 0.801 62 E CB -0.038 29.655 29.700 -0.012 0.000 0.746 62 E HN 0.455 nan 8.360 nan 0.000 0.450 63 L N 0.237 121.455 121.223 -0.009 0.000 2.046 63 L HA -0.167 4.173 4.340 -0.001 0.000 0.208 63 L C 2.687 179.556 176.870 -0.002 0.000 1.077 63 L CA 1.158 55.996 54.840 -0.003 0.000 0.747 63 L CB -0.477 41.578 42.059 -0.006 0.000 0.896 63 L HN 0.220 nan 8.230 nan 0.000 0.432 64 A N -0.113 122.702 122.820 -0.010 0.000 1.855 64 A HA -0.157 4.163 4.320 -0.001 0.000 0.213 64 A C 1.875 179.456 177.584 -0.006 0.000 1.195 64 A CA 1.678 53.709 52.037 -0.010 0.000 0.610 64 A CB -0.390 18.599 19.000 -0.019 0.000 0.837 64 A HN 0.318 nan 8.150 nan 0.000 0.444 65 D N -0.390 120.006 120.400 -0.007 0.000 2.110 65 D HA -0.041 4.598 4.640 -0.001 0.000 0.202 65 D C 1.979 178.278 176.300 -0.000 0.000 0.975 65 D CA 1.439 55.436 54.000 -0.005 0.000 0.839 65 D CB -0.311 40.485 40.800 -0.007 0.000 0.996 65 D HN 0.622 nan 8.370 nan 0.000 0.464 66 E N -0.013 120.187 120.200 0.000 0.000 2.102 66 E HA 0.014 4.364 4.350 -0.001 0.000 0.190 66 E C 1.579 178.184 176.600 0.008 0.000 0.971 66 E CA 0.491 56.893 56.400 0.003 0.000 0.821 66 E CB 0.279 29.980 29.700 0.002 0.000 0.777 66 E HN -0.021 nan 8.360 nan 0.000 0.460 67 K N -0.125 120.281 120.400 0.010 0.000 2.426 67 K HA 0.066 4.385 4.320 -0.001 0.000 0.193 67 K C 0.973 177.586 176.600 0.021 0.000 1.028 67 K CA 0.679 56.976 56.287 0.017 0.000 1.047 67 K CB 0.560 33.072 32.500 0.020 0.000 0.821 67 K HN 0.279 nan 8.250 nan 0.000 0.513 68 G N 1.912 110.722 108.800 0.016 0.000 2.225 68 G HA2 -0.301 3.659 3.960 -0.001 0.000 0.267 68 G HA3 -0.301 3.659 3.960 -0.001 0.000 0.267 68 G C 0.369 175.282 174.900 0.022 0.000 1.024 68 G CA 0.255 45.366 45.100 0.018 0.000 0.784 68 G HN 0.305 nan 8.290 nan 0.000 0.507 69 C N 0.197 119.509 119.300 0.019 0.000 2.657 69 C HA 0.452 4.912 4.460 -0.001 0.000 0.420 69 C C 2.045 177.040 174.990 0.008 0.000 1.323 69 C CA 0.532 59.563 59.018 0.021 0.000 1.894 69 C CB 1.127 28.876 27.740 0.015 0.000 2.681 69 C HN 0.551 nan 8.230 nan 0.000 0.613 70 S N 0.608 116.313 115.700 0.009 0.000 2.502 70 S HA 0.186 4.656 4.470 -0.001 0.000 0.215 70 S C -0.030 174.555 174.600 -0.024 0.000 1.009 70 S CA 0.094 58.291 58.200 -0.005 0.000 0.908 70 S CB -0.007 63.196 63.200 0.005 0.000 0.801 70 S HN 0.647 nan 8.310 nan 0.000 0.505 71 L N 1.097 122.305 121.223 -0.024 0.000 2.455 71 L HA 0.629 4.969 4.340 -0.001 0.000 0.264 71 L C -1.909 174.941 176.870 -0.032 0.000 0.968 71 L CA -0.473 54.342 54.840 -0.041 0.000 0.827 71 L CB 1.576 43.605 42.059 -0.050 0.000 1.317 71 L HN -0.001 nan 8.230 nan 0.000 0.407 72 I N 5.668 126.210 120.570 -0.047 0.000 2.499 72 I HA 0.432 4.601 4.170 -0.001 0.000 0.288 72 I C -1.134 174.955 176.117 -0.047 0.000 1.048 72 I CA -0.536 60.743 61.300 -0.036 0.000 1.062 72 I CB 1.943 39.920 38.000 -0.039 0.000 1.238 72 I HN 0.447 nan 8.210 nan 0.000 0.426 73 L N 5.883 127.090 121.223 -0.027 0.000 2.305 73 L HA 0.559 4.899 4.340 -0.001 0.000 0.284 73 L C 0.165 177.022 176.870 -0.022 0.000 1.013 73 L CA -0.504 54.317 54.840 -0.031 0.000 0.819 73 L CB 1.953 43.998 42.059 -0.023 0.000 1.227 73 L HN 0.608 nan 8.230 nan 0.000 0.417 74 T N -1.186 113.347 114.554 -0.034 0.000 2.940 74 T HA 0.635 4.984 4.350 -0.001 0.000 0.288 74 T C -0.285 174.400 174.700 -0.026 0.000 1.033 74 T CA -0.725 61.356 62.100 -0.032 0.000 1.033 74 T CB 2.240 71.083 68.868 -0.042 0.000 1.079 74 T HN 0.501 nan 8.240 nan 0.000 0.496 75 T N -0.001 114.539 114.554 -0.023 0.000 2.971 75 T HA 0.666 5.016 4.350 -0.001 0.000 0.304 75 T C -0.113 174.573 174.700 -0.022 0.000 1.038 75 T CA 0.758 62.848 62.100 -0.017 0.000 1.007 75 T CB 0.458 69.323 68.868 -0.004 0.000 1.055 75 T HN 2.068 nan 8.240 nan 0.000 0.451 76 G N 1.812 110.600 108.800 -0.020 0.000 2.650 76 G HA2 0.413 4.372 3.960 -0.001 0.000 0.686 76 G HA3 0.413 4.372 3.960 -0.001 0.000 0.686 76 G C 0.624 175.511 174.900 -0.022 0.000 1.205 76 G CA 0.368 45.456 45.100 -0.021 0.000 0.781 76 G HN 2.195 nan 8.290 nan 0.000 0.648 77 G N -0.752 108.038 108.800 -0.018 0.000 2.246 77 G HA2 0.138 4.098 3.960 -0.001 0.000 0.273 77 G HA3 0.138 4.098 3.960 -0.001 0.000 0.273 77 G C 0.956 175.847 174.900 -0.016 0.000 1.055 77 G CA 1.636 46.726 45.100 -0.017 0.000 0.851 77 G HN 2.612 nan 8.290 nan 0.000 0.500 78 T N -2.936 111.610 114.554 -0.013 0.000 3.182 78 T HA 0.596 4.946 4.350 -0.001 0.000 0.277 78 T C 1.241 175.937 174.700 -0.008 0.000 1.013 78 T CA 0.847 62.940 62.100 -0.011 0.000 0.900 78 T CB 1.181 70.041 68.868 -0.012 0.000 1.098 78 T HN 1.226 nan 8.240 nan 0.000 0.543 79 G N 2.227 111.023 108.800 -0.007 0.000 2.531 79 G HA2 0.550 4.510 3.960 -0.001 0.000 0.281 79 G HA3 0.550 4.510 3.960 -0.001 0.000 0.281 79 G C -1.486 173.411 174.900 -0.004 0.000 1.382 79 G CA -1.446 43.651 45.100 -0.004 0.000 1.045 79 G HN 0.077 nan 8.290 nan 0.000 0.533 80 P HA 0.143 nan 4.420 nan 0.000 0.235 80 P C 0.806 178.104 177.300 -0.003 0.000 1.177 80 P CA 0.528 63.626 63.100 -0.003 0.000 0.785 80 P CB 0.164 31.863 31.700 -0.002 0.000 0.885 81 A N 2.774 125.593 122.820 -0.002 0.000 2.531 81 A HA 0.168 4.487 4.320 -0.001 0.000 0.236 81 A C -0.702 176.880 177.584 -0.003 0.000 1.062 81 A CA -0.795 51.241 52.037 -0.002 0.000 0.760 81 A CB -0.575 18.424 19.000 -0.001 0.000 0.995 81 A HN 0.092 nan 8.150 nan 0.000 0.501 82 P HA -0.241 nan 4.420 nan 0.000 0.218 82 P C 1.128 178.425 177.300 -0.005 0.000 1.146 82 P CA 1.565 64.663 63.100 -0.004 0.000 0.813 82 P CB -0.026 31.673 31.700 -0.003 0.000 0.778 83 R N -0.442 120.055 120.500 -0.005 0.000 2.236 83 R HA 0.037 4.377 4.340 -0.001 0.000 0.208 83 R C -0.127 176.168 176.300 -0.009 0.000 1.036 83 R CA 0.452 56.548 56.100 -0.006 0.000 1.001 83 R CB -0.817 29.480 30.300 -0.005 0.000 0.896 83 R HN -0.007 nan 8.270 nan 0.000 0.464 84 D N 2.276 122.671 120.400 -0.008 0.000 2.383 84 D HA 0.035 4.674 4.640 -0.001 0.000 0.245 84 D C 0.517 176.809 176.300 -0.012 0.000 1.263 84 D CA 0.128 54.121 54.000 -0.011 0.000 0.936 84 D CB 1.658 42.453 40.800 -0.009 0.000 1.053 84 D HN 0.202 nan 8.370 nan 0.000 0.507 85 V N 0.019 119.924 119.914 -0.015 0.000 3.070 85 V HA 0.120 4.239 4.120 -0.001 0.000 0.345 85 V C 1.491 177.573 176.094 -0.020 0.000 1.403 85 V CA -0.329 61.962 62.300 -0.016 0.000 1.155 85 V CB 0.326 32.140 31.823 -0.015 0.000 1.140 85 V HN 0.196 nan 8.190 nan 0.000 0.505 86 T N 2.135 116.676 114.554 -0.022 0.000 2.720 86 T HA -0.049 4.301 4.350 -0.001 0.000 0.268 86 T C -0.233 174.451 174.700 -0.028 0.000 1.037 86 T CA 2.635 64.719 62.100 -0.027 0.000 1.144 86 T CB -0.914 67.938 68.868 -0.028 0.000 0.864 86 T HN 0.510 nan 8.240 nan 0.000 0.444 87 P HA -0.032 nan 4.420 nan 0.000 0.215 87 P C 1.325 178.611 177.300 -0.024 0.000 1.153 87 P CA 1.086 64.172 63.100 -0.024 0.000 0.853 87 P CB 0.003 31.692 31.700 -0.017 0.000 0.788 88 E N -0.360 119.828 120.200 -0.020 0.000 2.077 88 E HA -0.155 4.195 4.350 -0.001 0.000 0.193 88 E C 2.140 178.727 176.600 -0.022 0.000 0.989 88 E CA 1.607 57.996 56.400 -0.019 0.000 0.800 88 E CB -1.073 28.618 29.700 -0.016 0.000 0.746 88 E HN 0.118 nan 8.360 nan 0.000 0.452 89 A N 0.179 122.984 122.820 -0.024 0.000 1.902 89 A HA -0.192 4.127 4.320 -0.001 0.000 0.217 89 A C 2.348 179.913 177.584 -0.031 0.000 1.181 89 A CA 2.012 54.033 52.037 -0.027 0.000 0.623 89 A CB -0.949 18.034 19.000 -0.028 0.000 0.818 89 A HN 0.264 nan 8.150 nan 0.000 0.443 90 T N 0.049 114.581 114.554 -0.036 0.000 2.746 90 T HA -0.116 4.234 4.350 -0.001 0.000 0.267 90 T C 1.799 176.473 174.700 -0.042 0.000 1.039 90 T CA 1.398 63.472 62.100 -0.044 0.000 1.142 90 T CB -0.247 68.589 68.868 -0.052 0.000 0.866 90 T HN 0.511 nan 8.240 nan 0.000 0.444 91 E N 1.429 121.607 120.200 -0.035 0.000 2.058 91 E HA -0.119 4.231 4.350 -0.001 0.000 0.194 91 E C 2.638 179.221 176.600 -0.028 0.000 0.997 91 E CA 1.250 57.631 56.400 -0.031 0.000 0.801 91 E CB -0.452 29.234 29.700 -0.024 0.000 0.746 91 E HN 0.513 nan 8.360 nan 0.000 0.450 92 A N 1.353 124.158 122.820 -0.026 0.000 1.940 92 A HA -0.160 4.160 4.320 -0.001 0.000 0.219 92 A C 2.460 180.030 177.584 -0.024 0.000 1.176 92 A CA 2.018 54.042 52.037 -0.023 0.000 0.631 92 A CB -0.587 18.401 19.000 -0.021 0.000 0.814 92 A HN 0.229 nan 8.150 nan 0.000 0.446 93 V N -4.258 115.638 119.914 -0.029 0.000 3.608 93 V HA 0.183 4.302 4.120 -0.001 0.000 0.269 93 V C 0.804 176.878 176.094 -0.033 0.000 1.245 93 V CA -0.256 62.027 62.300 -0.029 0.000 1.138 93 V CB -1.453 30.351 31.823 -0.031 0.000 0.841 93 V HN 0.421 nan 8.190 nan 0.000 0.451 94 C N 2.339 121.617 119.300 -0.037 0.000 2.364 94 C HA 0.479 4.938 4.460 -0.001 0.000 0.356 94 C C 1.776 176.746 174.990 -0.033 0.000 1.201 94 C CA 0.191 59.184 59.018 -0.041 0.000 2.227 94 C CB 1.341 29.049 27.740 -0.054 0.000 2.387 94 C HN 0.750 nan 8.230 nan 0.000 0.546 95 E N 0.781 120.961 120.200 -0.032 0.000 2.460 95 E HA 0.126 4.476 4.350 -0.001 0.000 0.200 95 E C 0.116 176.702 176.600 -0.024 0.000 1.011 95 E CA 0.237 56.622 56.400 -0.025 0.000 0.912 95 E CB 0.599 30.286 29.700 -0.022 0.000 0.953 95 E HN 0.618 nan 8.360 nan 0.000 0.494 96 K N 1.002 121.384 120.400 -0.030 0.000 2.588 96 K HA 0.249 4.569 4.320 -0.001 0.000 0.250 96 K C -1.187 175.392 176.600 -0.035 0.000 0.972 96 K CA -0.589 55.683 56.287 -0.026 0.000 0.821 96 K CB 1.495 33.981 32.500 -0.024 0.000 1.249 96 K HN -0.074 nan 8.250 nan 0.000 0.442 97 M N 4.001 123.586 119.600 -0.025 0.000 2.444 97 M HA 0.413 4.893 4.480 -0.001 0.000 0.319 97 M C -0.309 175.988 176.300 -0.006 0.000 1.183 97 M CA -0.692 54.591 55.300 -0.029 0.000 1.032 97 M CB 0.724 33.312 32.600 -0.020 0.000 1.569 97 M HN 0.500 nan 8.290 nan 0.000 0.468 98 L N 4.064 125.287 121.223 -0.001 0.000 2.384 98 L HA 0.277 4.616 4.340 -0.001 0.000 0.261 98 L C -1.374 175.581 176.870 0.142 0.000 1.024 98 L CA -1.314 53.580 54.840 0.091 0.000 0.899 98 L CB 1.158 43.299 42.059 0.137 0.000 1.243 98 L HN 0.463 nan 8.230 nan 0.000 0.449 99 P HA -0.157 nan 4.420 nan 0.000 0.219 99 P C 1.488 178.850 177.300 0.103 0.000 1.146 99 P CA 1.182 64.331 63.100 0.081 0.000 0.808 99 P CB 0.364 32.091 31.700 0.045 0.000 0.779 100 G N -0.803 108.067 108.800 0.117 0.000 2.450 100 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.220 100 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.220 100 G C 1.351 176.263 174.900 0.020 0.000 1.130 100 G CA 0.296 45.423 45.100 0.044 0.000 0.760 100 G HN 0.187 nan 8.290 nan 0.000 0.557 101 F N 1.229 121.169 119.950 -0.017 0.000 2.060 101 F HA 0.048 4.575 4.527 -0.001 0.000 0.295 101 F C 2.996 178.781 175.800 -0.024 0.000 1.120 101 F CA 1.217 59.203 58.000 -0.022 0.000 1.205 101 F CB -0.600 38.385 39.000 -0.024 0.000 0.986 101 F HN 0.180 nan 8.300 nan 0.000 0.470 102 G N -0.520 108.392 108.800 0.186 0.000 2.442 102 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.219 102 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.219 102 G C 1.455 176.381 174.900 0.044 0.000 1.141 102 G CA 1.057 46.210 45.100 0.088 0.000 0.763 102 G HN 0.356 nan 8.290 nan 0.000 0.554 103 E N -0.427 119.793 120.200 0.035 0.000 2.038 103 E HA -0.122 4.228 4.350 -0.001 0.000 0.195 103 E C 2.392 178.985 176.600 -0.012 0.000 1.000 103 E CA 0.969 57.373 56.400 0.006 0.000 0.803 103 E CB -0.235 29.465 29.700 -0.000 0.000 0.750 103 E HN 0.323 nan 8.360 nan 0.000 0.448 104 L N 0.691 121.894 121.223 -0.033 0.000 2.046 104 L HA -0.167 4.173 4.340 -0.001 0.000 0.208 104 L C 2.176 179.023 176.870 -0.038 0.000 1.077 104 L CA 1.702 56.508 54.840 -0.057 0.000 0.747 104 L CB -0.286 41.703 42.059 -0.116 0.000 0.896 104 L HN 0.182 nan 8.230 nan 0.000 0.432 105 M N -1.258 118.332 119.600 -0.018 0.000 2.117 105 M HA -0.222 4.258 4.480 -0.001 0.000 0.262 105 M C 2.404 178.700 176.300 -0.007 0.000 1.065 105 M CA 1.699 56.995 55.300 -0.007 0.000 1.114 105 M CB -0.384 32.227 32.600 0.018 0.000 1.361 105 M HN 0.194 nan 8.290 nan 0.000 0.408 106 R N -0.182 120.317 120.500 -0.002 0.000 2.092 106 R HA -0.168 4.172 4.340 -0.001 0.000 0.231 106 R C 2.256 178.550 176.300 -0.009 0.000 1.119 106 R CA 1.467 57.565 56.100 -0.003 0.000 0.970 106 R CB -0.396 29.904 30.300 0.000 0.000 0.864 106 R HN 0.496 nan 8.270 nan 0.000 0.440 107 Q N 0.953 120.745 119.800 -0.014 0.000 2.020 107 Q HA -0.143 4.196 4.340 -0.001 0.000 0.202 107 Q C 2.068 178.058 176.000 -0.017 0.000 0.982 107 Q CA 2.233 58.026 55.803 -0.017 0.000 0.838 107 Q CB 0.024 28.748 28.738 -0.024 0.000 0.899 107 Q HN 0.342 nan 8.270 nan 0.000 0.423 108 V N -1.934 117.968 119.914 -0.021 0.000 2.759 108 V HA -0.055 4.065 4.120 -0.001 0.000 0.256 108 V C 1.691 177.777 176.094 -0.013 0.000 1.080 108 V CA 1.750 64.038 62.300 -0.019 0.000 1.101 108 V CB -0.158 31.651 31.823 -0.024 0.000 0.698 108 V HN 0.214 nan 8.190 nan 0.000 0.477 109 S N 0.340 116.033 115.700 -0.011 0.000 2.501 109 S HA 0.183 4.652 4.470 -0.001 0.000 0.220 109 S C 1.571 176.168 174.600 -0.005 0.000 0.997 109 S CA 0.854 59.050 58.200 -0.007 0.000 0.919 109 S CB 0.170 63.366 63.200 -0.007 0.000 0.778 109 S HN 0.517 nan 8.310 nan 0.000 0.523 110 L N 2.794 124.013 121.223 -0.006 0.000 2.012 110 L HA -0.063 4.276 4.340 -0.001 0.000 0.210 110 L C 2.205 179.073 176.870 -0.004 0.000 1.073 110 L CA 1.867 56.704 54.840 -0.005 0.000 0.748 110 L CB -0.520 41.536 42.059 -0.006 0.000 0.891 110 L HN 0.147 nan 8.230 nan 0.000 0.431 111 K N -1.099 119.299 120.400 -0.004 0.000 2.044 111 K HA -0.241 4.078 4.320 -0.001 0.000 0.210 111 K C 2.107 178.706 176.600 -0.001 0.000 1.049 111 K CA 2.117 58.402 56.287 -0.003 0.000 0.927 111 K CB -0.142 32.356 32.500 -0.003 0.000 0.713 111 K HN 0.522 nan 8.250 nan 0.000 0.443 112 Q N -0.598 119.201 119.800 -0.001 0.000 2.331 112 Q HA 0.029 4.369 4.340 -0.001 0.000 0.203 112 Q C -0.343 175.658 176.000 0.002 0.000 0.944 112 Q CA 0.458 56.262 55.803 0.001 0.000 0.892 112 Q CB 0.957 29.697 28.738 0.003 0.000 0.983 112 Q HN 0.058 nan 8.270 nan 0.000 0.482 113 V N 1.599 121.514 119.914 0.000 0.000 2.380 113 V HA 0.143 4.263 4.120 -0.001 0.000 0.268 113 V C -2.107 173.987 176.094 -0.000 0.000 1.008 113 V CA -1.052 61.248 62.300 0.001 0.000 0.823 113 V CB 1.349 33.172 31.823 0.000 0.000 1.053 113 V HN -0.017 nan 8.190 nan 0.000 0.446 114 P HA -0.143 nan 4.420 nan 0.000 0.217 114 P C 1.569 178.869 177.300 -0.000 0.000 1.148 114 P CA 1.572 64.672 63.100 -0.000 0.000 0.828 114 P CB 0.084 31.785 31.700 0.000 0.000 0.783 115 T N -4.176 110.378 114.554 0.000 0.000 3.252 115 T HA 0.278 4.627 4.350 -0.001 0.000 0.250 115 T C 1.617 176.317 174.700 -0.000 0.000 1.123 115 T CA 0.443 62.544 62.100 0.000 0.000 1.006 115 T CB -0.703 68.166 68.868 0.001 0.000 0.992 115 T HN -0.018 nan 8.240 nan 0.000 0.547 116 A N 2.601 125.421 122.820 -0.001 0.000 2.019 116 A HA 0.058 4.378 4.320 -0.001 0.000 0.219 116 A C 2.210 179.794 177.584 -0.001 0.000 1.164 116 A CA 1.312 53.348 52.037 -0.001 0.000 0.644 116 A CB -0.886 18.113 19.000 -0.002 0.000 0.805 116 A HN 0.875 nan 8.150 nan 0.000 0.449 117 I N -3.153 117.416 120.570 -0.001 0.000 3.241 117 I HA -0.038 4.132 4.170 -0.001 0.000 0.280 117 I C 1.320 177.437 176.117 -0.000 0.000 1.320 117 I CA 0.842 62.142 61.300 -0.001 0.000 1.413 117 I CB -0.247 37.753 38.000 -0.001 0.000 1.060 117 I HN 0.174 nan 8.210 nan 0.000 0.500 118 L N 0.326 121.549 121.223 -0.000 0.000 2.529 118 L HA 0.169 4.508 4.340 -0.001 0.000 0.223 118 L C 1.373 178.243 176.870 -0.001 0.000 1.113 118 L CA -0.026 54.814 54.840 -0.001 0.000 0.861 118 L CB -0.205 41.854 42.059 -0.000 0.000 1.012 118 L HN 0.231 nan 8.230 nan 0.000 0.461 119 S N 0.646 116.345 115.700 -0.001 0.000 2.548 119 S HA 0.210 4.680 4.470 -0.001 0.000 0.277 119 S C 0.937 175.537 174.600 0.000 0.000 1.315 119 S CA -0.424 57.776 58.200 -0.001 0.000 1.050 119 S CB 0.567 63.767 63.200 -0.000 0.000 0.918 119 S HN 0.281 nan 8.310 nan 0.000 0.497 120 R N 2.661 123.160 120.500 -0.002 0.000 2.507 120 R HA 0.162 4.501 4.340 -0.001 0.000 0.298 120 R C 0.013 176.312 176.300 -0.002 0.000 0.999 120 R CA -0.209 55.890 56.100 -0.001 0.000 1.082 120 R CB 0.245 30.543 30.300 -0.004 0.000 1.246 120 R HN 0.672 nan 8.270 nan 0.000 0.553 121 Q N 0.897 120.698 119.800 0.001 0.000 2.333 121 Q HA -0.003 4.337 4.340 -0.001 0.000 0.299 121 Q C 0.284 176.289 176.000 0.008 0.000 1.067 121 Q CA 0.912 56.716 55.803 0.001 0.000 0.943 121 Q CB 0.895 29.637 28.738 0.007 0.000 1.233 121 Q HN -0.020 nan 8.270 nan 0.000 0.401 122 T N -0.428 114.122 114.554 -0.006 0.000 2.618 122 T HA 0.841 5.190 4.350 -0.001 0.000 0.286 122 T C -1.932 172.733 174.700 -0.058 0.000 1.027 122 T CA -0.096 62.000 62.100 -0.007 0.000 1.063 122 T CB 1.618 70.476 68.868 -0.016 0.000 1.440 122 T HN 0.691 nan 8.240 nan 0.000 0.505 123 A N -0.493 122.263 122.820 -0.108 0.000 2.589 123 A HA 0.876 5.196 4.320 -0.001 0.000 0.296 123 A C -0.306 177.140 177.584 -0.229 0.000 1.062 123 A CA -0.009 51.864 52.037 -0.273 0.000 0.686 123 A CB 1.323 19.935 19.000 -0.646 0.000 1.282 123 A HN 1.448 nan 8.150 nan 0.000 0.404 124 G N -0.438 108.218 108.800 -0.240 0.000 2.600 124 G HA2 0.608 4.568 3.960 -0.001 0.000 0.293 124 G HA3 0.608 4.568 3.960 -0.001 0.000 0.293 124 G C -1.687 173.123 174.900 -0.150 0.000 1.408 124 G CA -0.544 44.461 45.100 -0.159 0.000 0.782 124 G HN 0.809 nan 8.290 nan 0.000 0.482 125 I N 0.198 120.708 120.570 -0.100 0.000 2.474 125 I HA 0.575 4.745 4.170 -0.001 0.000 0.294 125 I C 0.021 176.102 176.117 -0.060 0.000 1.005 125 I CA -0.765 60.486 61.300 -0.082 0.000 1.113 125 I CB 2.305 40.265 38.000 -0.066 0.000 1.289 125 I HN 0.367 nan 8.210 nan 0.000 0.436 126 R N 4.682 125.149 120.500 -0.054 0.000 2.412 126 R HA 0.527 4.866 4.340 -0.001 0.000 0.304 126 R C 0.397 176.677 176.300 -0.034 0.000 1.066 126 R CA 0.251 56.327 56.100 -0.041 0.000 0.923 126 R CB 1.034 31.311 30.300 -0.039 0.000 1.156 126 R HN 0.932 nan 8.270 nan 0.000 0.513 127 G N 2.214 110.998 108.800 -0.028 0.000 2.622 127 G HA2 -0.415 3.545 3.960 -0.001 0.000 0.307 127 G HA3 -0.415 3.545 3.960 -0.001 0.000 0.307 127 G C 0.287 175.172 174.900 -0.025 0.000 1.226 127 G CA 0.534 45.620 45.100 -0.022 0.000 0.997 127 G HN 0.816 nan 8.290 nan 0.000 0.551 128 S N -0.946 114.742 115.700 -0.020 0.000 2.618 128 S HA 0.470 4.939 4.470 -0.001 0.000 0.242 128 S C 0.338 174.924 174.600 -0.023 0.000 0.972 128 S CA 0.606 58.794 58.200 -0.019 0.000 1.004 128 S CB -0.190 63.005 63.200 -0.008 0.000 0.778 128 S HN 1.538 nan 8.310 nan 0.000 0.459 129 C N 1.830 121.111 119.300 -0.033 0.000 2.441 129 C HA 0.762 5.222 4.460 -0.001 0.000 0.318 129 C C -0.552 174.400 174.990 -0.064 0.000 1.222 129 C CA -1.062 57.932 59.018 -0.040 0.000 1.474 129 C CB 0.539 28.259 27.740 -0.033 0.000 2.125 129 C HN 0.709 nan 8.230 nan 0.000 0.479 130 L N 7.519 128.695 121.223 -0.077 0.000 2.275 130 L HA 0.708 5.047 4.340 -0.001 0.000 0.288 130 L C -0.649 176.137 176.870 -0.140 0.000 1.046 130 L CA 0.110 54.875 54.840 -0.126 0.000 0.805 130 L CB 0.781 42.761 42.059 -0.131 0.000 1.193 130 L HN 0.644 nan 8.230 nan 0.000 0.426 131 I N 5.911 126.378 120.570 -0.172 0.000 2.362 131 I HA 0.470 4.640 4.170 -0.001 0.000 0.289 131 I C -0.923 175.064 176.117 -0.218 0.000 0.994 131 I CA -0.784 60.424 61.300 -0.153 0.000 1.158 131 I CB 1.813 39.745 38.000 -0.113 0.000 1.315 131 I HN 0.292 nan 8.210 nan 0.000 0.451 132 V N 5.602 125.406 119.914 -0.183 0.000 2.531 132 V HA 0.369 4.488 4.120 -0.001 0.000 0.301 132 V C -0.327 175.710 176.094 -0.094 0.000 1.034 132 V CA -0.924 61.263 62.300 -0.188 0.000 0.865 132 V CB 1.908 33.627 31.823 -0.172 0.000 0.995 132 V HN 0.617 nan 8.190 nan 0.000 0.424 133 N N 4.663 123.321 118.700 -0.071 0.000 2.472 133 N HA 0.609 5.348 4.740 -0.001 0.000 0.277 133 N C -0.739 174.757 175.510 -0.023 0.000 1.081 133 N CA -0.182 52.843 53.050 -0.042 0.000 0.973 133 N CB 1.813 40.280 38.487 -0.034 0.000 1.105 133 N HN 0.538 nan 8.380 nan 0.000 0.470 134 L N 2.758 123.966 121.223 -0.025 0.000 2.303 134 L HA 0.602 4.941 4.340 -0.001 0.000 0.266 134 L C -1.881 174.977 176.870 -0.020 0.000 1.011 134 L CA -1.901 52.925 54.840 -0.024 0.000 0.818 134 L CB 2.166 44.202 42.059 -0.039 0.000 1.326 134 L HN 0.287 nan 8.230 nan 0.000 0.435 135 P HA 0.092 nan 4.420 nan 0.000 0.293 135 P C -0.020 177.272 177.300 -0.013 0.000 1.298 135 P CA -0.183 62.909 63.100 -0.014 0.000 0.757 135 P CB 0.857 32.550 31.700 -0.012 0.000 1.262 136 G N -1.211 107.583 108.800 -0.010 0.000 2.724 136 G HA2 0.004 3.964 3.960 -0.001 0.000 0.205 136 G HA3 0.004 3.964 3.960 -0.001 0.000 0.205 136 G C 0.572 175.470 174.900 -0.004 0.000 1.112 136 G CA 0.077 45.172 45.100 -0.008 0.000 0.793 136 G HN 0.419 nan 8.290 nan 0.000 0.526 137 K N 1.477 121.876 120.400 -0.002 0.000 2.412 137 K HA 0.191 4.510 4.320 -0.001 0.000 0.284 137 K C -1.518 175.085 176.600 0.004 0.000 1.046 137 K CA -1.341 54.948 56.287 0.002 0.000 0.999 137 K CB 1.502 34.004 32.500 0.004 0.000 0.941 137 K HN -0.113 nan 8.250 nan 0.000 0.474 138 P HA -0.223 nan 4.420 nan 0.000 0.216 138 P C 0.478 177.790 177.300 0.020 0.000 1.154 138 P CA 1.440 64.551 63.100 0.018 0.000 0.865 138 P CB 0.248 31.962 31.700 0.023 0.000 0.789 139 Q N -1.205 118.606 119.800 0.019 0.000 2.124 139 Q HA -0.084 4.256 4.340 -0.001 0.000 0.202 139 Q C 2.287 178.294 176.000 0.012 0.000 0.977 139 Q CA 1.746 57.561 55.803 0.020 0.000 0.850 139 Q CB -0.811 27.937 28.738 0.018 0.000 0.901 139 Q HN 0.193 nan 8.270 nan 0.000 0.429 140 S N 0.046 115.748 115.700 0.003 0.000 2.387 140 S HA -0.033 4.436 4.470 -0.001 0.000 0.226 140 S C 1.849 176.436 174.600 -0.021 0.000 1.026 140 S CA 0.708 58.904 58.200 -0.006 0.000 0.972 140 S CB -0.158 63.039 63.200 -0.006 0.000 0.814 140 S HN 0.291 nan 8.310 nan 0.000 0.477 141 I N 1.553 122.109 120.570 -0.024 0.000 2.208 141 I HA -0.240 3.930 4.170 -0.001 0.000 0.245 141 I C 2.554 178.611 176.117 -0.100 0.000 1.097 141 I CA 1.285 62.551 61.300 -0.056 0.000 1.363 141 I CB -0.253 37.724 38.000 -0.038 0.000 1.051 141 I HN 0.259 nan 8.210 nan 0.000 0.413 142 K N 0.895 121.275 120.400 -0.034 0.000 2.025 142 K HA -0.146 4.173 4.320 -0.001 0.000 0.207 142 K C 2.121 178.719 176.600 -0.003 0.000 1.049 142 K CA 1.344 57.638 56.287 0.011 0.000 0.933 142 K CB 0.016 32.585 32.500 0.115 0.000 0.714 142 K HN 0.073 nan 8.250 nan 0.000 0.438 143 V N 0.951 120.865 119.914 0.001 0.000 2.332 143 V HA -0.346 3.773 4.120 -0.001 0.000 0.248 143 V C 2.505 178.582 176.094 -0.029 0.000 1.055 143 V CA 1.815 64.114 62.300 -0.000 0.000 1.038 143 V CB -0.426 31.396 31.823 -0.000 0.000 0.651 143 V HN 0.538 nan 8.190 nan 0.000 0.450 144 C N -0.657 118.610 119.300 -0.053 0.000 2.453 144 C HA -0.068 4.391 4.460 -0.001 0.000 0.277 144 C C 2.622 177.551 174.990 -0.101 0.000 1.262 144 C CA 0.709 59.690 59.018 -0.061 0.000 1.718 144 C CB -0.995 26.715 27.740 -0.050 0.000 2.031 144 C HN 0.520 nan 8.230 nan 0.000 0.480 145 L N 0.570 121.666 121.223 -0.212 0.000 2.131 145 L HA -0.153 4.187 4.340 -0.001 0.000 0.210 145 L C 2.165 178.932 176.870 -0.172 0.000 1.092 145 L CA 1.350 55.972 54.840 -0.364 0.000 0.759 145 L CB -0.656 40.792 42.059 -1.019 0.000 0.903 145 L HN 0.378 nan 8.230 nan 0.000 0.435 146 D N -0.030 120.346 120.400 -0.039 0.000 2.178 146 D HA -0.118 4.522 4.640 -0.001 0.000 0.202 146 D C 2.127 178.445 176.300 0.029 0.000 0.974 146 D CA 1.346 55.405 54.000 0.098 0.000 0.841 146 D CB 0.194 41.058 40.800 0.107 0.000 0.953 146 D HN 0.331 nan 8.370 nan 0.000 0.478 147 A N 0.436 123.244 122.820 -0.021 0.000 1.935 147 A HA -0.030 4.289 4.320 -0.001 0.000 0.214 147 A C 2.284 179.815 177.584 -0.088 0.000 1.178 147 A CA 1.297 53.303 52.037 -0.050 0.000 0.640 147 A CB -0.187 18.778 19.000 -0.059 0.000 0.825 147 A HN 0.220 nan 8.150 nan 0.000 0.447 148 V N -4.068 115.796 119.914 -0.083 0.000 3.431 148 V HA 0.071 4.191 4.120 -0.001 0.000 0.253 148 V C 2.097 178.179 176.094 -0.020 0.000 1.184 148 V CA 1.403 63.628 62.300 -0.124 0.000 1.104 148 V CB -0.416 31.366 31.823 -0.067 0.000 0.799 148 V HN 0.280 nan 8.190 nan 0.000 0.462 149 M N 2.084 121.698 119.600 0.024 0.000 2.149 149 M HA 0.050 4.529 4.480 -0.001 0.000 0.261 149 M C -0.356 175.988 176.300 0.073 0.000 1.064 149 M CA 1.860 57.206 55.300 0.076 0.000 1.102 149 M CB -1.679 31.011 32.600 0.150 0.000 1.369 149 M HN 0.268 nan 8.290 nan 0.000 0.408 150 P HA -0.102 nan 4.420 nan 0.000 0.218 150 P C 0.574 177.928 177.300 0.090 0.000 1.146 150 P CA 2.040 65.178 63.100 0.063 0.000 0.813 150 P CB -0.170 31.547 31.700 0.027 0.000 0.778 151 A N -2.335 120.521 122.820 0.059 0.000 2.343 151 A HA 0.163 4.483 4.320 -0.001 0.000 0.223 151 A C 1.879 179.572 177.584 0.182 0.000 1.214 151 A CA -0.069 52.038 52.037 0.116 0.000 0.900 151 A CB -0.880 18.124 19.000 0.007 0.000 0.942 151 A HN 0.053 nan 8.150 nan 0.000 0.507 152 I N 0.505 121.173 120.570 0.163 0.000 2.163 152 I HA -0.137 4.033 4.170 -0.001 0.000 0.240 152 I C -0.643 175.533 176.117 0.099 0.000 1.081 152 I CA 1.311 62.713 61.300 0.170 0.000 1.353 152 I CB -0.867 37.215 38.000 0.136 0.000 1.054 152 I HN 0.166 nan 8.210 nan 0.000 0.407 153 P HA -0.236 nan 4.420 nan 0.000 0.216 153 P C 1.530 178.874 177.300 0.073 0.000 1.153 153 P CA 1.530 64.630 63.100 0.001 0.000 0.858 153 P CB -0.144 31.522 31.700 -0.056 0.000 0.789 154 Y N -0.286 120.022 120.300 0.013 0.000 2.200 154 Y HA -0.218 4.332 4.550 -0.001 0.000 0.290 154 Y C 2.478 178.411 175.900 0.055 0.000 1.137 154 Y CA 0.791 58.916 58.100 0.041 0.000 1.163 154 Y CB -1.249 37.260 38.460 0.081 0.000 0.988 154 Y HN 0.008 nan 8.280 nan 0.000 0.518 155 C N 0.407 119.709 119.300 0.004 0.000 2.413 155 C HA -0.199 4.260 4.460 -0.001 0.000 0.276 155 C C 2.721 177.654 174.990 -0.095 0.000 1.248 155 C CA 1.507 60.481 59.018 -0.073 0.000 1.742 155 C CB -1.549 26.246 27.740 0.092 0.000 2.017 155 C HN 0.628 nan 8.230 nan 0.000 0.481 156 I N 0.825 121.371 120.570 -0.040 0.000 2.286 156 I HA -0.149 4.020 4.170 -0.001 0.000 0.248 156 I C 2.167 178.257 176.117 -0.045 0.000 1.115 156 I CA 1.731 63.008 61.300 -0.040 0.000 1.392 156 I CB -0.664 37.320 38.000 -0.026 0.000 1.065 156 I HN 0.371 nan 8.210 nan 0.000 0.418 157 D N 1.139 121.509 120.400 -0.050 0.000 2.084 157 D HA -0.144 4.495 4.640 -0.001 0.000 0.194 157 D C 2.333 178.584 176.300 -0.083 0.000 0.990 157 D CA 1.272 55.261 54.000 -0.019 0.000 0.826 157 D CB -0.374 40.455 40.800 0.047 0.000 0.971 157 D HN 0.273 nan 8.370 nan 0.000 0.453 158 L N 0.874 121.967 121.223 -0.215 0.000 2.187 158 L HA -0.104 4.235 4.340 -0.001 0.000 0.213 158 L C 2.173 178.981 176.870 -0.104 0.000 1.100 158 L CA 0.744 55.462 54.840 -0.203 0.000 0.765 158 L CB -0.474 41.389 42.059 -0.326 0.000 0.904 158 L HN 0.173 nan 8.230 nan 0.000 0.437 159 I N -3.601 116.919 120.570 -0.083 0.000 3.861 159 I HA 0.369 4.538 4.170 -0.001 0.000 0.329 159 I C 1.113 177.213 176.117 -0.030 0.000 1.321 159 I CA 0.391 61.660 61.300 -0.051 0.000 1.126 159 I CB -0.202 37.768 38.000 -0.050 0.000 1.018 159 I HN 0.183 nan 8.210 nan 0.000 0.407 160 G N 1.476 110.263 108.800 -0.022 0.000 2.160 160 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.244 160 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.244 160 G C 0.421 175.326 174.900 0.009 0.000 1.022 160 G CA -0.037 45.062 45.100 -0.001 0.000 0.741 160 G HN 0.842 nan 8.290 nan 0.000 0.508 161 G N -0.707 108.097 108.800 0.007 0.000 2.537 161 G HA2 0.826 4.786 3.960 -0.001 0.000 0.297 161 G HA3 0.826 4.786 3.960 -0.001 0.000 0.297 161 G C 0.671 175.597 174.900 0.043 0.000 1.310 161 G CA 0.205 45.314 45.100 0.016 0.000 1.027 161 G HN 1.545 nan 8.290 nan 0.000 0.505 162 A N -1.199 121.651 122.820 0.050 0.000 2.406 162 A HA 0.423 4.742 4.320 -0.001 0.000 0.243 162 A C -0.480 177.170 177.584 0.110 0.000 1.082 162 A CA -0.277 51.813 52.037 0.088 0.000 0.786 162 A CB 0.030 19.080 19.000 0.084 0.000 1.029 162 A HN 0.725 nan 8.150 nan 0.000 0.495 163 Y N 1.052 121.374 120.300 0.038 0.000 2.402 163 Y HA 0.522 5.071 4.550 -0.001 0.000 0.333 163 Y C -0.255 175.674 175.900 0.047 0.000 1.076 163 Y CA 0.255 58.380 58.100 0.042 0.000 1.299 163 Y CB 0.281 38.766 38.460 0.040 0.000 1.197 163 Y HN 0.461 nan 8.280 nan 0.000 0.517 164 I N 5.843 126.098 120.570 -0.526 0.000 2.582 164 I HA 0.283 4.452 4.170 -0.001 0.000 0.292 164 I C -1.376 174.422 176.117 -0.531 0.000 1.066 164 I CA -0.809 60.280 61.300 -0.352 0.000 1.053 164 I CB 2.187 40.068 38.000 -0.198 0.000 1.241 164 I HN 0.565 nan 8.210 nan 0.000 0.421 165 D N 3.017 123.254 120.400 -0.272 0.000 2.756 165 D HA 0.560 5.199 4.640 -0.001 0.000 0.226 165 D C -0.896 175.376 176.300 -0.047 0.000 1.186 165 D CA -0.059 53.841 54.000 -0.166 0.000 0.845 165 D CB 2.175 42.950 40.800 -0.042 0.000 1.610 165 D HN 0.585 nan 8.370 nan 0.000 0.465 166 T N -0.332 114.205 114.554 -0.029 0.000 2.942 166 T HA 0.407 4.756 4.350 -0.001 0.000 0.289 166 T C -0.183 174.518 174.700 0.002 0.000 1.044 166 T CA -0.982 61.111 62.100 -0.012 0.000 1.023 166 T CB 1.369 70.229 68.868 -0.013 0.000 1.123 166 T HN 0.227 nan 8.240 nan 0.000 0.512 167 D N 2.721 123.118 120.400 -0.005 0.000 2.349 167 D HA 0.104 4.743 4.640 -0.001 0.000 0.266 167 D C -0.925 175.373 176.300 -0.004 0.000 1.293 167 D CA -1.967 52.031 54.000 -0.003 0.000 0.926 167 D CB 1.139 41.929 40.800 -0.016 0.000 1.090 167 D HN 0.272 nan 8.370 nan 0.000 0.502 168 P HA -0.157 nan 4.420 nan 0.000 0.220 168 P C 0.538 177.842 177.300 0.007 0.000 1.144 168 P CA 0.762 63.867 63.100 0.010 0.000 0.800 168 P CB 0.401 32.108 31.700 0.011 0.000 0.772 169 N N -0.461 118.239 118.700 -0.000 0.000 2.398 169 N HA 0.020 4.760 4.740 -0.001 0.000 0.188 169 N C 1.352 176.856 175.510 -0.011 0.000 1.122 169 N CA 0.557 53.605 53.050 -0.003 0.000 0.866 169 N CB 0.282 38.767 38.487 -0.005 0.000 0.970 169 N HN 0.384 nan 8.380 nan 0.000 0.462 170 K N -0.555 119.833 120.400 -0.019 0.000 2.410 170 K HA 0.216 4.536 4.320 -0.001 0.000 0.204 170 K C -0.196 176.391 176.600 -0.022 0.000 1.268 170 K CA 0.210 56.473 56.287 -0.039 0.000 0.896 170 K CB 1.406 33.857 32.500 -0.081 0.000 1.401 170 K HN -0.133 nan 8.250 nan 0.000 0.479 171 V N 2.413 122.321 119.914 -0.010 0.000 2.697 171 V HA 0.240 4.359 4.120 -0.001 0.000 0.300 171 V C -1.923 174.190 176.094 0.032 0.000 1.115 171 V CA -0.826 61.490 62.300 0.027 0.000 0.912 171 V CB 1.718 33.575 31.823 0.056 0.000 1.024 171 V HN 0.128 nan 8.190 nan 0.000 0.431 172 K N 5.972 126.400 120.400 0.047 0.000 2.273 172 K HA 0.676 4.995 4.320 -0.001 0.000 0.287 172 K C 0.153 176.803 176.600 0.083 0.000 1.089 172 K CA 0.038 56.359 56.287 0.058 0.000 0.909 172 K CB 0.985 33.528 32.500 0.073 0.000 1.123 172 K HN 0.941 nan 8.250 nan 0.000 0.473 173 A N 5.741 128.595 122.820 0.057 0.000 2.475 173 A HA 0.100 4.420 4.320 -0.001 0.000 0.293 173 A C -0.442 177.187 177.584 0.074 0.000 1.252 173 A CA -0.359 51.717 52.037 0.065 0.000 0.920 173 A CB -0.546 18.462 19.000 0.013 0.000 1.125 173 A HN 0.800 nan 8.150 nan 0.000 0.528 174 F N 3.256 123.186 119.950 -0.033 0.000 2.541 174 F HA 0.307 4.834 4.527 -0.001 0.000 0.378 174 F C 0.918 176.623 175.800 -0.159 0.000 1.068 174 F CA 0.961 58.912 58.000 -0.082 0.000 1.199 174 F CB 0.355 39.304 39.000 -0.086 0.000 1.091 174 F HN 0.543 nan 8.300 nan 0.000 0.555 175 R N 5.988 126.117 120.500 -0.619 0.000 2.512 175 R HA 0.343 4.683 4.340 -0.001 0.000 0.291 175 R C -2.315 173.607 176.300 -0.630 0.000 1.097 175 R CA -1.572 54.201 56.100 -0.545 0.000 0.940 175 R CB 1.520 31.700 30.300 -0.200 0.000 1.198 175 R HN 0.510 nan 8.270 nan 0.000 0.429 176 P HA 0.000 nan 4.420 nan 0.000 0.216 176 P CA 0.000 62.557 63.100 -0.905 0.000 0.800 176 P CB 0.000 31.474 31.700 -0.376 0.000 0.726