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 1j0x_1_Q DATA FIRST_RESID 1 DATA SEQUENCE VKVGVNGFGR IGRLVTRAAF NSGKVDVVAI NDPFIDLHYM VYMFQYDSTH DATA SEQUENCE GKFHGTVKAE NGKLVINGKA ITIFQERDPA NIKWGDAGAE YVVESTGVFT DATA SEQUENCE TMEKAGAHLK GGAKRVIISA PSADAPMFVM GVNHEKYDNS LKIVSNASXT DATA SEQUENCE TNCLAPLAKV IHDHFGIVEG LMTTVHAITA TQKTVDGPSG KLWRDGRGAA DATA SEQUENCE QNIIPASTGA AKAVGKVIPE LNGKLTGMAF RVPTPNVSVV DLTCRLEKAA DATA SEQUENCE KYDDIKKVVK QASEGPLKGI LGYTEDQVVS CDFNSDTHSS TFDAGAGIAL DATA SEQUENCE NDHFVKLISW YDNEFGYSNR VVDLMVHMAS KE 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 175.989 176.094 -0.174 0.000 1.182 1 V CA 0.000 62.195 62.300 -0.175 0.000 1.235 1 V CB 0.000 31.718 31.823 -0.175 0.000 1.184 2 K N 2.087 122.363 120.400 -0.206 0.000 2.172 2 K HA 0.856 5.172 4.320 -0.006 0.000 0.276 2 K C -0.983 175.523 176.600 -0.157 0.000 1.013 2 K CA -0.623 55.576 56.287 -0.147 0.000 0.913 2 K CB 2.186 34.624 32.500 -0.103 0.000 1.055 2 K HN 0.457 nan 8.250 nan 0.000 0.461 3 V N 1.003 120.863 119.914 -0.090 0.000 2.962 3 V HA 0.607 4.723 4.120 -0.006 0.000 0.313 3 V C 0.061 176.134 176.094 -0.034 0.000 1.099 3 V CA -0.940 61.316 62.300 -0.074 0.000 0.971 3 V CB 2.215 34.009 31.823 -0.048 0.000 1.028 3 V HN 0.951 nan 8.190 nan 0.000 0.430 4 G N 0.526 109.230 108.800 -0.160 0.000 2.482 4 G HA2 0.650 4.607 3.960 -0.006 0.000 0.317 4 G HA3 0.650 4.607 3.960 -0.006 0.000 0.317 4 G C -1.626 173.143 174.900 -0.219 0.000 1.241 4 G CA -0.706 44.317 45.100 -0.128 0.000 0.967 4 G HN 0.842 nan 8.290 nan 0.000 0.482 5 V N 1.312 121.287 119.914 0.101 0.000 2.525 5 V HA 0.621 4.737 4.120 -0.006 0.000 0.299 5 V C -1.149 175.137 176.094 0.320 0.000 1.034 5 V CA -1.121 61.255 62.300 0.125 0.000 0.863 5 V CB 1.628 33.563 31.823 0.186 0.000 0.999 5 V HN 0.701 nan 8.190 nan 0.000 0.423 6 N N 5.002 123.867 118.700 0.275 0.000 2.439 6 N HA 0.739 5.475 4.740 -0.006 0.000 0.249 6 N C -0.239 175.471 175.510 0.332 0.000 1.003 6 N CA 1.064 54.366 53.050 0.420 0.000 0.942 6 N CB 1.239 40.063 38.487 0.563 0.000 1.115 6 N HN 1.463 nan 8.380 nan 0.000 0.505 7 G N 2.580 111.580 108.800 0.334 0.000 3.367 7 G HA2 -0.127 3.829 3.960 -0.006 0.000 0.686 7 G HA3 -0.127 3.829 3.960 -0.006 0.000 0.686 7 G C -0.981 174.136 174.900 0.361 0.000 1.146 7 G CA -0.862 44.418 45.100 0.299 0.000 0.913 7 G HN 0.445 nan 8.290 nan 0.000 0.554 8 F N 3.548 123.578 119.950 0.134 0.000 2.963 8 F HA 0.537 5.060 4.527 -0.006 0.000 0.321 8 F C 1.219 177.070 175.800 0.086 0.000 1.234 8 F CA -0.078 57.985 58.000 0.105 0.000 1.296 8 F CB 0.192 39.241 39.000 0.082 0.000 0.981 8 F HN 0.737 nan 8.300 nan 0.000 0.507 9 G N 0.408 109.255 108.800 0.078 0.000 2.574 9 G HA2 0.155 4.112 3.960 -0.006 0.000 0.248 9 G HA3 0.155 4.112 3.960 -0.006 0.000 0.248 9 G C 1.059 175.928 174.900 -0.052 0.000 1.422 9 G CA -0.379 44.732 45.100 0.018 0.000 1.051 9 G HN 0.070 nan 8.290 nan 0.000 0.560 10 R N -0.749 119.748 120.500 -0.005 0.000 2.112 10 R HA -0.120 4.216 4.340 -0.006 0.000 0.242 10 R C 2.419 178.728 176.300 0.016 0.000 1.137 10 R CA 1.066 57.171 56.100 0.009 0.000 0.944 10 R CB -0.969 29.363 30.300 0.055 0.000 0.857 10 R HN 0.442 nan 8.270 nan 0.000 0.435 11 I N -0.215 120.386 120.570 0.051 0.000 2.202 11 I HA -0.099 4.067 4.170 -0.006 0.000 0.242 11 I C 2.469 178.617 176.117 0.051 0.000 1.091 11 I CA 1.560 62.911 61.300 0.085 0.000 1.368 11 I CB -1.899 36.183 38.000 0.136 0.000 1.058 11 I HN 0.214 nan 8.210 nan 0.000 0.410 12 G N 1.087 109.915 108.800 0.047 0.000 2.440 12 G HA2 -0.235 3.721 3.960 -0.006 0.000 0.218 12 G HA3 -0.235 3.721 3.960 -0.006 0.000 0.218 12 G C 1.897 176.776 174.900 -0.035 0.000 1.154 12 G CA 0.383 45.528 45.100 0.075 0.000 0.767 12 G HN 0.324 nan 8.290 nan 0.000 0.552 13 R N -0.259 120.070 120.500 -0.285 0.000 2.075 13 R HA 0.131 4.467 4.340 -0.006 0.000 0.232 13 R C 2.626 178.883 176.300 -0.072 0.000 1.126 13 R CA 0.778 56.639 56.100 -0.398 0.000 0.963 13 R CB -0.495 29.460 30.300 -0.575 0.000 0.858 13 R HN 0.331 nan 8.270 nan 0.000 0.435 14 L N 0.396 121.578 121.223 -0.069 0.000 2.156 14 L HA -0.108 4.229 4.340 -0.006 0.000 0.208 14 L C 2.389 179.215 176.870 -0.074 0.000 1.095 14 L CA 0.657 55.455 54.840 -0.072 0.000 0.770 14 L CB -0.312 41.706 42.059 -0.068 0.000 0.914 14 L HN 0.009 nan 8.230 nan 0.000 0.439 15 V N -0.441 119.461 119.914 -0.020 0.000 2.358 15 V HA -0.260 3.856 4.120 -0.006 0.000 0.246 15 V C 2.556 178.688 176.094 0.064 0.000 1.047 15 V CA 2.293 64.583 62.300 -0.017 0.000 1.035 15 V CB -0.571 31.256 31.823 0.008 0.000 0.658 15 V HN 0.462 nan 8.190 nan 0.000 0.452 16 T N -0.432 114.218 114.554 0.160 0.000 2.746 16 T HA -0.236 4.110 4.350 -0.006 0.000 0.267 16 T C 2.036 177.004 174.700 0.447 0.000 1.039 16 T CA 1.825 64.109 62.100 0.307 0.000 1.142 16 T CB -0.251 68.830 68.868 0.354 0.000 0.866 16 T HN 0.395 nan 8.240 nan 0.000 0.444 17 R N 0.894 121.616 120.500 0.370 0.000 2.073 17 R HA -0.036 4.300 4.340 -0.006 0.000 0.234 17 R C 2.613 179.070 176.300 0.263 0.000 1.134 17 R CA 1.433 57.745 56.100 0.353 0.000 0.952 17 R CB -0.466 29.899 30.300 0.109 0.000 0.850 17 R HN 0.363 nan 8.270 nan 0.000 0.433 18 A N 0.811 123.651 122.820 0.032 0.000 1.902 18 A HA -0.123 4.193 4.320 -0.006 0.000 0.217 18 A C 2.385 179.987 177.584 0.030 0.000 1.181 18 A CA 1.726 53.715 52.037 -0.079 0.000 0.623 18 A CB -0.862 17.999 19.000 -0.232 0.000 0.818 18 A HN 0.558 nan 8.150 nan 0.000 0.443 19 A N -1.100 121.758 122.820 0.063 0.000 1.908 19 A HA -0.071 4.246 4.320 -0.006 0.000 0.218 19 A C 1.942 179.504 177.584 -0.037 0.000 1.181 19 A CA 1.755 53.779 52.037 -0.021 0.000 0.627 19 A CB -0.747 18.211 19.000 -0.070 0.000 0.818 19 A HN 0.496 nan 8.150 nan 0.000 0.445 20 F N -0.106 119.912 119.950 0.113 0.000 2.293 20 F HA 0.003 4.526 4.527 -0.006 0.000 0.297 20 F C 2.122 178.022 175.800 0.166 0.000 1.089 20 F CA 1.152 59.252 58.000 0.167 0.000 1.377 20 F CB -0.511 38.666 39.000 0.294 0.000 1.051 20 F HN 0.263 nan 8.300 nan 0.000 0.511 21 N N -0.492 118.414 118.700 0.343 0.000 2.520 21 N HA -0.117 4.619 4.740 -0.006 0.000 0.185 21 N C 1.531 177.109 175.510 0.113 0.000 1.068 21 N CA 1.074 54.255 53.050 0.219 0.000 0.911 21 N CB -0.026 38.577 38.487 0.194 0.000 0.961 21 N HN 0.293 nan 8.380 nan 0.000 0.446 22 S N -1.725 114.019 115.700 0.073 0.000 2.731 22 S HA 0.288 4.754 4.470 -0.006 0.000 0.244 22 S C 1.497 176.099 174.600 0.003 0.000 1.084 22 S CA 0.396 58.608 58.200 0.020 0.000 0.877 22 S CB 0.647 63.837 63.200 -0.017 0.000 0.798 22 S HN 0.242 nan 8.310 nan 0.000 0.496 23 G N 2.050 110.836 108.800 -0.023 0.000 2.143 23 G HA2 -0.282 3.674 3.960 -0.006 0.000 0.249 23 G HA3 -0.282 3.674 3.960 -0.006 0.000 0.249 23 G C 0.679 175.538 174.900 -0.067 0.000 0.981 23 G CA 0.576 45.642 45.100 -0.056 0.000 0.665 23 G HN 0.545 nan 8.290 nan 0.000 0.528 24 K N -0.552 119.810 120.400 -0.064 0.000 2.103 24 K HA 0.290 4.606 4.320 -0.006 0.000 0.204 24 K C 1.445 178.000 176.600 -0.074 0.000 1.052 24 K CA 1.611 57.862 56.287 -0.060 0.000 0.945 24 K CB 0.096 32.563 32.500 -0.056 0.000 0.722 24 K HN 1.002 nan 8.250 nan 0.000 0.443 25 V N -1.971 117.882 119.914 -0.102 0.000 3.158 25 V HA 0.474 4.590 4.120 -0.006 0.000 0.311 25 V C -1.777 174.202 176.094 -0.192 0.000 1.181 25 V CA -1.197 61.034 62.300 -0.116 0.000 1.054 25 V CB 2.419 34.192 31.823 -0.085 0.000 1.085 25 V HN -0.098 nan 8.190 nan 0.000 0.446 26 D N 1.071 121.355 120.400 -0.193 0.000 2.620 26 D HA 0.455 5.091 4.640 -0.006 0.000 0.252 26 D C -0.715 175.468 176.300 -0.195 0.000 1.207 26 D CA -0.122 53.718 54.000 -0.266 0.000 0.884 26 D CB 2.147 42.830 40.800 -0.195 0.000 1.262 26 D HN 0.533 nan 8.370 nan 0.000 0.552 27 V N 2.272 122.047 119.914 -0.232 0.000 2.508 27 V HA 0.069 4.185 4.120 -0.006 0.000 0.281 27 V C 1.494 177.600 176.094 0.019 0.000 1.041 27 V CA -0.100 62.175 62.300 -0.042 0.000 1.016 27 V CB 1.236 33.112 31.823 0.089 0.000 0.984 27 V HN 0.538 nan 8.190 nan 0.000 0.478 28 V N 1.663 121.611 119.914 0.057 0.000 3.432 28 V HA 0.838 4.955 4.120 -0.006 0.000 0.298 28 V C 0.346 176.508 176.094 0.112 0.000 1.464 28 V CA 0.475 62.816 62.300 0.068 0.000 1.046 28 V CB 0.194 32.049 31.823 0.055 0.000 0.887 28 V HN 0.967 nan 8.190 nan 0.000 0.441 29 A N 0.371 123.307 122.820 0.193 0.000 2.594 29 A HA 0.858 5.174 4.320 -0.006 0.000 0.296 29 A C -1.415 176.370 177.584 0.334 0.000 1.061 29 A CA -0.438 51.753 52.037 0.257 0.000 0.689 29 A CB 1.550 20.865 19.000 0.526 0.000 1.280 29 A HN 0.331 nan 8.150 nan 0.000 0.406 30 I N 2.036 122.713 120.570 0.178 0.000 2.534 30 I HA 0.358 4.524 4.170 -0.006 0.000 0.288 30 I C -0.422 175.797 176.117 0.171 0.000 1.077 30 I CA -0.387 61.016 61.300 0.172 0.000 1.051 30 I CB 2.248 40.175 38.000 -0.120 0.000 1.234 30 I HN 0.766 nan 8.210 nan 0.000 0.425 31 N N 5.421 124.314 118.700 0.321 0.000 2.407 31 N HA 0.292 5.028 4.740 -0.006 0.000 0.277 31 N C -1.680 173.953 175.510 0.205 0.000 0.995 31 N CA -0.194 53.009 53.050 0.255 0.000 0.903 31 N CB 1.458 40.098 38.487 0.255 0.000 1.218 31 N HN 0.599 nan 8.380 nan 0.000 0.487 32 D N 4.751 125.209 120.400 0.096 0.000 2.474 32 D HA 0.115 4.751 4.640 -0.006 0.000 0.234 32 D C -2.337 173.919 176.300 -0.074 0.000 1.323 32 D CA -1.000 53.053 54.000 0.087 0.000 0.915 32 D CB 1.652 42.552 40.800 0.167 0.000 1.487 32 D HN 0.403 nan 8.370 nan 0.000 0.524 33 P HA 0.059 nan 4.420 nan 0.000 0.269 33 P C 0.285 177.137 177.300 -0.748 0.000 1.376 33 P CA 0.153 62.925 63.100 -0.546 0.000 0.775 33 P CB -0.397 30.905 31.700 -0.663 0.000 1.345 34 F N -1.295 118.727 119.950 0.121 0.000 2.856 34 F HA 0.366 4.889 4.527 -0.007 0.000 0.338 34 F C 1.006 176.907 175.800 0.168 0.000 1.100 34 F CA -0.434 57.644 58.000 0.131 0.000 1.150 34 F CB 0.496 39.573 39.000 0.129 0.000 1.101 34 F HN -0.229 nan 8.300 nan 0.000 0.548 35 I N 1.439 122.167 120.570 0.263 0.000 2.439 35 I HA 0.224 4.390 4.170 -0.006 0.000 0.285 35 I C -0.745 175.478 176.117 0.176 0.000 1.021 35 I CA -0.805 60.660 61.300 0.274 0.000 1.091 35 I CB 1.380 39.512 38.000 0.220 0.000 1.242 35 I HN -0.110 nan 8.210 nan 0.000 0.439 36 D N 5.451 125.992 120.400 0.235 0.000 2.372 36 D HA 0.016 4.652 4.640 -0.006 0.000 0.243 36 D C 1.141 177.500 176.300 0.099 0.000 1.121 36 D CA -0.349 53.740 54.000 0.147 0.000 0.898 36 D CB 1.941 42.846 40.800 0.176 0.000 1.202 36 D HN 0.371 nan 8.370 nan 0.000 0.428 37 L N 2.853 124.056 121.223 -0.032 0.000 2.010 37 L HA -0.300 4.036 4.340 -0.006 0.000 0.219 37 L C 2.061 178.863 176.870 -0.112 0.000 1.077 37 L CA 1.991 56.736 54.840 -0.159 0.000 0.773 37 L CB -0.753 41.132 42.059 -0.291 0.000 0.892 37 L HN 0.484 nan 8.230 nan 0.000 0.436 38 H N -2.115 117.010 119.070 0.091 0.000 2.421 38 H HA -0.174 4.378 4.556 -0.007 0.000 0.298 38 H C 2.094 177.580 175.328 0.264 0.000 1.087 38 H CA 1.843 57.971 56.048 0.135 0.000 1.330 38 H CB -0.357 29.461 29.762 0.095 0.000 1.388 38 H HN 0.462 nan 8.280 nan 0.000 0.526 39 Y N 1.283 121.714 120.300 0.218 0.000 2.242 39 Y HA -0.130 4.416 4.550 -0.007 0.000 0.291 39 Y C 2.513 178.602 175.900 0.314 0.000 1.137 39 Y CA 0.736 58.989 58.100 0.256 0.000 1.181 39 Y CB -0.393 38.192 38.460 0.209 0.000 0.989 39 Y HN 0.053 nan 8.280 nan 0.000 0.527 40 M N -1.482 118.272 119.600 0.257 0.000 2.108 40 M HA -0.238 4.238 4.480 -0.006 0.000 0.261 40 M C 2.069 178.538 176.300 0.282 0.000 1.066 40 M CA 1.684 57.102 55.300 0.196 0.000 1.107 40 M CB -0.681 31.828 32.600 -0.151 0.000 1.356 40 M HN 0.026 nan 8.290 nan 0.000 0.406 41 V N -0.366 119.674 119.914 0.209 0.000 2.282 41 V HA -0.314 3.802 4.120 -0.006 0.000 0.249 41 V C 2.175 178.449 176.094 0.300 0.000 1.057 41 V CA 2.246 64.672 62.300 0.210 0.000 1.032 41 V CB -0.980 30.956 31.823 0.189 0.000 0.645 41 V HN 0.433 nan 8.190 nan 0.000 0.447 42 Y N 0.279 120.742 120.300 0.271 0.000 2.114 42 Y HA -0.262 4.284 4.550 -0.007 0.000 0.284 42 Y C 2.495 178.567 175.900 0.287 0.000 1.143 42 Y CA 2.041 60.339 58.100 0.329 0.000 1.135 42 Y CB -0.311 38.400 38.460 0.418 0.000 0.980 42 Y HN 0.151 nan 8.280 nan 0.000 0.499 43 M N -1.499 118.185 119.600 0.141 0.000 2.213 43 M HA -0.160 4.316 4.480 -0.006 0.000 0.263 43 M C 1.999 178.275 176.300 -0.041 0.000 1.062 43 M CA 1.765 57.035 55.300 -0.050 0.000 1.105 43 M CB -0.482 32.086 32.600 -0.055 0.000 1.385 43 M HN 0.404 nan 8.290 nan 0.000 0.417 44 F N 0.849 120.776 119.950 -0.038 0.000 2.234 44 F HA -0.141 4.383 4.527 -0.005 0.000 0.296 44 F C 2.557 178.269 175.800 -0.148 0.000 1.089 44 F CA 1.465 59.394 58.000 -0.118 0.000 1.343 44 F CB -0.184 38.800 39.000 -0.027 0.000 1.040 44 F HN 0.107 nan 8.300 nan 0.000 0.498 45 Q N -0.617 119.138 119.800 -0.075 0.000 2.016 45 Q HA -0.152 4.184 4.340 -0.006 0.000 0.200 45 Q C -0.394 175.371 176.000 -0.392 0.000 0.978 45 Q CA 1.222 56.888 55.803 -0.227 0.000 0.833 45 Q CB -0.209 28.352 28.738 -0.295 0.000 0.895 45 Q HN 0.382 nan 8.270 nan 0.000 0.427 46 Y N 0.920 121.109 120.300 -0.185 0.000 2.328 46 Y HA 0.352 4.899 4.550 -0.006 0.000 0.337 46 Y C -0.742 175.038 175.900 -0.199 0.000 1.008 46 Y CA -1.042 56.939 58.100 -0.198 0.000 1.129 46 Y CB 1.371 39.654 38.460 -0.295 0.000 1.185 46 Y HN 0.008 nan 8.280 nan 0.000 0.476 47 D N 1.431 121.851 120.400 0.032 0.000 2.686 47 D HA 0.192 4.828 4.640 -0.006 0.000 0.249 47 D C 0.099 176.402 176.300 0.005 0.000 1.260 47 D CA -0.081 53.919 54.000 0.000 0.000 0.910 47 D CB 1.911 42.718 40.800 0.012 0.000 1.323 47 D HN 0.550 nan 8.370 nan 0.000 0.561 48 S N 1.559 117.251 115.700 -0.014 0.000 2.359 48 S HA -0.180 4.286 4.470 -0.006 0.000 0.224 48 S C 1.895 176.441 174.600 -0.089 0.000 1.035 48 S CA 1.998 60.178 58.200 -0.034 0.000 1.018 48 S CB -0.025 63.159 63.200 -0.028 0.000 0.876 48 S HN 0.761 nan 8.310 nan 0.000 0.448 49 T N 0.257 114.716 114.554 -0.159 0.000 3.009 49 T HA -0.000 4.346 4.350 -0.006 0.000 0.258 49 T C 1.253 175.663 174.700 -0.483 0.000 1.063 49 T CA 0.571 62.473 62.100 -0.330 0.000 1.139 49 T CB -0.221 68.387 68.868 -0.433 0.000 0.890 49 T HN 0.461 nan 8.240 nan 0.000 0.471 50 H N 0.618 119.639 119.070 -0.081 0.000 2.586 50 H HA 0.440 4.993 4.556 -0.005 0.000 0.273 50 H C 1.490 176.761 175.328 -0.095 0.000 0.997 50 H CA 0.426 56.392 56.048 -0.135 0.000 1.177 50 H CB 0.191 29.882 29.762 -0.118 0.000 1.471 50 H HN 0.659 nan 8.280 nan 0.000 0.538 51 G N 1.542 110.348 108.800 0.009 0.000 2.795 51 G HA2 -0.243 3.713 3.960 -0.006 0.000 0.664 51 G HA3 -0.243 3.713 3.960 -0.006 0.000 0.664 51 G C -0.383 174.546 174.900 0.049 0.000 1.381 51 G CA -0.557 44.559 45.100 0.026 0.000 0.853 51 G HN 0.292 nan 8.290 nan 0.000 0.545 52 K N -0.511 119.925 120.400 0.060 0.000 2.436 52 K HA 0.318 4.634 4.320 -0.006 0.000 0.275 52 K C 0.492 177.111 176.600 0.032 0.000 0.999 52 K CA -0.511 55.787 56.287 0.019 0.000 0.980 52 K CB 0.193 32.699 32.500 0.010 0.000 0.919 52 K HN 0.589 nan 8.250 nan 0.000 0.484 53 F N 3.854 123.698 119.950 -0.177 0.000 2.602 53 F HA -0.044 4.479 4.527 -0.007 0.000 0.385 53 F C 0.316 176.104 175.800 -0.020 0.000 1.063 53 F CA 0.221 58.130 58.000 -0.153 0.000 1.233 53 F CB 0.160 38.987 39.000 -0.289 0.000 1.067 53 F HN 0.567 nan 8.300 nan 0.000 0.564 54 H N 5.153 123.762 119.070 -0.768 0.000 3.268 54 H HA 0.410 4.962 4.556 -0.007 0.000 0.213 54 H C 0.505 175.266 175.328 -0.945 0.000 1.858 54 H CA 0.550 56.221 56.048 -0.628 0.000 1.386 54 H CB -0.582 28.968 29.762 -0.354 0.000 1.734 54 H HN 0.789 nan 8.280 nan 0.000 0.612 55 G N -0.769 107.456 108.800 -0.959 0.000 2.562 55 G HA2 0.182 4.138 3.960 -0.006 0.000 0.190 55 G HA3 0.182 4.138 3.960 -0.006 0.000 0.190 55 G C -0.985 173.904 174.900 -0.018 0.000 1.196 55 G CA -0.539 44.256 45.100 -0.509 0.000 0.986 55 G HN 0.215 nan 8.290 nan 0.000 0.512 56 T N 0.029 114.746 114.554 0.272 0.000 2.876 56 T HA 0.631 4.977 4.350 -0.006 0.000 0.289 56 T C -1.168 173.669 174.700 0.229 0.000 1.014 56 T CA -0.241 61.980 62.100 0.202 0.000 0.986 56 T CB 1.839 70.769 68.868 0.102 0.000 1.021 56 T HN 0.820 nan 8.240 nan 0.000 0.458 57 V N 3.998 123.998 119.914 0.143 0.000 2.509 57 V HA 0.469 4.586 4.120 -0.006 0.000 0.289 57 V C -0.191 175.928 176.094 0.041 0.000 1.026 57 V CA -0.904 61.429 62.300 0.056 0.000 0.872 57 V CB 1.574 33.470 31.823 0.122 0.000 1.017 57 V HN 0.747 nan 8.190 nan 0.000 0.436 58 K N 2.431 122.832 120.400 0.002 0.000 2.092 58 K HA 0.985 5.301 4.320 -0.006 0.000 0.256 58 K C -0.301 176.291 176.600 -0.013 0.000 1.041 58 K CA -0.425 55.874 56.287 0.019 0.000 1.070 58 K CB 1.810 34.320 32.500 0.017 0.000 1.707 58 K HN 0.715 nan 8.250 nan 0.000 0.750 59 A N 1.677 124.491 122.820 -0.011 0.000 3.044 59 A HA 0.201 4.517 4.320 -0.006 0.000 0.289 59 A C -1.591 175.972 177.584 -0.035 0.000 1.236 59 A CA -0.528 51.468 52.037 -0.069 0.000 0.871 59 A CB 0.098 19.033 19.000 -0.110 0.000 1.424 59 A HN 0.520 nan 8.150 nan 0.000 0.564 60 E N 2.221 122.396 120.200 -0.042 0.000 2.115 60 E HA 0.346 4.692 4.350 -0.006 0.000 0.282 60 E C -0.552 176.023 176.600 -0.042 0.000 0.987 60 E CA -0.967 55.418 56.400 -0.024 0.000 0.797 60 E CB 0.722 30.412 29.700 -0.016 0.000 1.086 60 E HN 0.526 nan 8.360 nan 0.000 0.397 61 N N 2.782 121.465 118.700 -0.029 0.000 2.614 61 N HA -0.220 4.516 4.740 -0.006 0.000 0.276 61 N C 0.736 176.206 175.510 -0.067 0.000 1.119 61 N CA 1.077 54.106 53.050 -0.036 0.000 0.742 61 N CB -1.039 37.430 38.487 -0.030 0.000 0.900 61 N HN 1.072 nan 8.380 nan 0.000 0.549 62 G N -0.503 108.248 108.800 -0.081 0.000 2.200 62 G HA2 -0.380 3.577 3.960 -0.006 0.000 0.268 62 G HA3 -0.380 3.577 3.960 -0.006 0.000 0.268 62 G C 0.144 174.947 174.900 -0.161 0.000 0.986 62 G CA 1.437 46.465 45.100 -0.119 0.000 0.677 62 G HN 0.634 nan 8.290 nan 0.000 0.532 63 K N -0.966 119.344 120.400 -0.150 0.000 2.328 63 K HA 0.651 4.967 4.320 -0.006 0.000 0.246 63 K C -0.759 175.738 176.600 -0.171 0.000 0.955 63 K CA -1.217 54.969 56.287 -0.168 0.000 0.817 63 K CB 2.132 34.551 32.500 -0.134 0.000 1.208 63 K HN 0.062 nan 8.250 nan 0.000 0.432 64 L N 2.758 123.863 121.223 -0.197 0.000 2.283 64 L HA 0.217 4.553 4.340 -0.006 0.000 0.287 64 L C -1.141 175.625 176.870 -0.173 0.000 1.073 64 L CA -0.217 54.497 54.840 -0.210 0.000 0.822 64 L CB 1.000 42.886 42.059 -0.288 0.000 1.186 64 L HN 0.275 nan 8.230 nan 0.000 0.436 65 V N 7.478 127.310 119.914 -0.137 0.000 2.318 65 V HA 0.388 4.504 4.120 -0.006 0.000 0.271 65 V C 0.282 176.298 176.094 -0.130 0.000 1.030 65 V CA -0.335 61.907 62.300 -0.096 0.000 0.844 65 V CB 0.785 32.579 31.823 -0.047 0.000 1.015 65 V HN 0.571 nan 8.190 nan 0.000 0.460 66 I N 4.814 125.270 120.570 -0.190 0.000 2.339 66 I HA 0.435 4.601 4.170 -0.006 0.000 0.290 66 I C 0.374 176.442 176.117 -0.083 0.000 0.994 66 I CA -0.595 60.506 61.300 -0.331 0.000 1.191 66 I CB 1.406 38.800 38.000 -1.009 0.000 1.343 66 I HN 0.600 nan 8.210 nan 0.000 0.458 67 N N 4.843 123.580 118.700 0.061 0.000 2.721 67 N HA -0.190 4.546 4.740 -0.006 0.000 0.249 67 N C 0.750 176.341 175.510 0.135 0.000 1.072 67 N CA 1.385 54.530 53.050 0.158 0.000 0.710 67 N CB -1.116 37.543 38.487 0.287 0.000 0.993 67 N HN 1.130 nan 8.380 nan 0.000 0.547 68 G N -1.181 107.668 108.800 0.083 0.000 2.246 68 G HA2 -0.308 3.648 3.960 -0.006 0.000 0.273 68 G HA3 -0.308 3.648 3.960 -0.006 0.000 0.273 68 G C -0.158 174.791 174.900 0.081 0.000 1.055 68 G CA 0.761 45.901 45.100 0.067 0.000 0.851 68 G HN 0.636 nan 8.290 nan 0.000 0.500 69 K N -0.049 120.410 120.400 0.100 0.000 2.578 69 K HA 0.733 5.049 4.320 -0.006 0.000 0.250 69 K C 0.166 176.807 176.600 0.068 0.000 0.955 69 K CA 0.113 56.470 56.287 0.116 0.000 0.825 69 K CB 1.126 33.771 32.500 0.242 0.000 1.151 69 K HN 0.937 nan 8.250 nan 0.000 0.432 70 A N 5.331 128.166 122.820 0.024 0.000 2.401 70 A HA 0.600 4.916 4.320 -0.006 0.000 0.259 70 A C -0.408 177.163 177.584 -0.022 0.000 1.103 70 A CA -0.295 51.731 52.037 -0.017 0.000 0.789 70 A CB -0.113 18.869 19.000 -0.030 0.000 1.035 70 A HN 0.737 nan 8.150 nan 0.000 0.491 71 I N 1.876 122.407 120.570 -0.065 0.000 2.436 71 I HA 0.219 4.385 4.170 -0.006 0.000 0.289 71 I C 0.070 176.092 176.117 -0.158 0.000 1.010 71 I CA -0.401 60.853 61.300 -0.076 0.000 1.098 71 I CB 2.197 40.150 38.000 -0.078 0.000 1.266 71 I HN 0.557 nan 8.210 nan 0.000 0.434 72 T N 6.401 120.847 114.554 -0.180 0.000 2.901 72 T HA 0.332 4.678 4.350 -0.006 0.000 0.301 72 T C 0.087 174.479 174.700 -0.513 0.000 1.012 72 T CA 0.002 61.888 62.100 -0.357 0.000 1.135 72 T CB 0.430 69.063 68.868 -0.391 0.000 0.936 72 T HN 0.170 nan 8.240 nan 0.000 0.539 73 I N 3.540 123.754 120.570 -0.592 0.000 2.441 73 I HA 0.489 4.655 4.170 -0.006 0.000 0.295 73 I C -0.441 175.266 176.117 -0.684 0.000 0.994 73 I CA -0.882 60.108 61.300 -0.517 0.000 1.144 73 I CB 1.217 39.015 38.000 -0.336 0.000 1.314 73 I HN 0.502 nan 8.210 nan 0.000 0.445 74 F N 3.835 123.687 119.950 -0.164 0.000 2.538 74 F HA 0.476 4.999 4.527 -0.006 0.000 0.325 74 F C 0.767 176.477 175.800 -0.149 0.000 1.066 74 F CA -0.583 57.310 58.000 -0.178 0.000 0.946 74 F CB 1.519 40.362 39.000 -0.262 0.000 1.199 74 F HN 0.314 nan 8.300 nan 0.000 0.473 75 Q N 1.048 120.895 119.800 0.077 0.000 2.144 75 Q HA 0.183 4.519 4.340 -0.006 0.000 0.305 75 Q C -0.872 175.085 176.000 -0.072 0.000 0.876 75 Q CA -0.184 55.592 55.803 -0.044 0.000 1.130 75 Q CB 0.962 29.668 28.738 -0.053 0.000 1.267 75 Q HN 0.554 nan 8.270 nan 0.000 0.433 76 E N 0.566 120.733 120.200 -0.054 0.000 2.249 76 E HA 0.240 4.586 4.350 -0.006 0.000 0.280 76 E C 0.486 177.035 176.600 -0.084 0.000 1.016 76 E CA -0.248 56.096 56.400 -0.094 0.000 0.830 76 E CB 1.827 31.423 29.700 -0.173 0.000 1.081 76 E HN 0.105 nan 8.360 nan 0.000 0.395 77 R N 0.918 121.378 120.500 -0.066 0.000 2.223 77 R HA 0.033 4.370 4.340 -0.006 0.000 0.198 77 R C -0.225 176.098 176.300 0.038 0.000 0.984 77 R CA 0.456 56.560 56.100 0.006 0.000 1.018 77 R CB 0.591 30.914 30.300 0.038 0.000 0.945 77 R HN 0.392 nan 8.270 nan 0.000 0.479 78 D N 0.257 120.626 120.400 -0.051 0.000 2.427 78 D HA 0.143 4.779 4.640 -0.006 0.000 0.226 78 D C -1.981 174.208 176.300 -0.185 0.000 1.076 78 D CA -1.831 52.091 54.000 -0.130 0.000 0.849 78 D CB 1.878 42.613 40.800 -0.108 0.000 1.052 78 D HN -0.122 nan 8.370 nan 0.000 0.515 79 P HA -0.280 nan 4.420 nan 0.000 0.220 79 P C 1.219 178.411 177.300 -0.180 0.000 1.155 79 P CA 1.535 64.468 63.100 -0.278 0.000 0.880 79 P CB 0.363 31.627 31.700 -0.727 0.000 0.790 80 A N -0.868 121.836 122.820 -0.192 0.000 1.948 80 A HA -0.289 4.027 4.320 -0.006 0.000 0.220 80 A C 1.996 179.501 177.584 -0.131 0.000 1.177 80 A CA 2.298 54.263 52.037 -0.121 0.000 0.636 80 A CB -1.714 17.218 19.000 -0.113 0.000 0.815 80 A HN 0.319 nan 8.150 nan 0.000 0.449 81 N N -0.572 118.026 118.700 -0.171 0.000 2.396 81 N HA 0.092 4.828 4.740 -0.006 0.000 0.180 81 N C 0.023 175.321 175.510 -0.352 0.000 1.028 81 N CA 0.029 52.958 53.050 -0.202 0.000 0.893 81 N CB -0.218 38.170 38.487 -0.165 0.000 0.967 81 N HN 0.503 nan 8.380 nan 0.000 0.440 82 I N 1.606 121.875 120.570 -0.502 0.000 2.775 82 I HA -0.074 4.092 4.170 -0.006 0.000 0.290 82 I C 0.686 176.248 176.117 -0.924 0.000 1.203 82 I CA 0.379 61.054 61.300 -1.042 0.000 1.433 82 I CB 0.481 37.668 38.000 -1.355 0.000 1.354 82 I HN -0.061 nan 8.210 nan 0.000 0.579 83 K N 6.285 126.048 120.400 -1.062 0.000 3.165 83 K HA 0.072 4.389 4.320 -0.006 0.000 0.259 83 K C 0.536 176.999 176.600 -0.228 0.000 1.282 83 K CA -0.023 55.999 56.287 -0.441 0.000 1.259 83 K CB -0.171 32.225 32.500 -0.173 0.000 1.546 83 K HN 0.647 nan 8.250 nan 0.000 0.384 84 W N 0.340 121.578 121.300 -0.103 0.000 2.325 84 W HA -0.217 4.439 4.660 -0.007 0.000 0.299 84 W C 2.142 178.675 176.519 0.024 0.000 1.215 84 W CA 1.034 58.384 57.345 0.009 0.000 1.244 84 W CB -0.457 29.006 29.460 0.006 0.000 1.140 84 W HN 0.433 nan 8.180 nan 0.000 0.523 85 G N 0.362 109.288 108.800 0.210 0.000 2.446 85 G HA2 -0.284 3.672 3.960 -0.006 0.000 0.217 85 G HA3 -0.284 3.672 3.960 -0.006 0.000 0.217 85 G C 1.197 176.153 174.900 0.093 0.000 1.168 85 G CA 1.552 46.727 45.100 0.126 0.000 0.771 85 G HN 0.175 nan 8.290 nan 0.000 0.551 86 D N 1.021 121.468 120.400 0.078 0.000 2.117 86 D HA -0.062 4.574 4.640 -0.006 0.000 0.197 86 D C 2.858 179.210 176.300 0.086 0.000 0.987 86 D CA 1.256 55.296 54.000 0.067 0.000 0.829 86 D CB -0.317 40.518 40.800 0.058 0.000 0.961 86 D HN 0.316 nan 8.370 nan 0.000 0.460 87 A N 0.177 123.079 122.820 0.138 0.000 2.019 87 A HA 0.138 4.454 4.320 -0.006 0.000 0.219 87 A C 1.859 179.508 177.584 0.109 0.000 1.164 87 A CA 1.980 54.103 52.037 0.142 0.000 0.644 87 A CB -0.340 18.805 19.000 0.242 0.000 0.805 87 A HN 0.357 nan 8.150 nan 0.000 0.449 88 G N -2.643 106.224 108.800 0.111 0.000 2.131 88 G HA2 0.186 4.142 3.960 -0.006 0.000 0.201 88 G HA3 0.186 4.142 3.960 -0.006 0.000 0.201 88 G C 0.218 175.149 174.900 0.052 0.000 1.000 88 G CA 0.131 45.267 45.100 0.059 0.000 0.680 88 G HN 1.554 nan 8.290 nan 0.000 0.514 89 A N 0.203 123.104 122.820 0.134 0.000 2.437 89 A HA 0.669 4.985 4.320 -0.006 0.000 0.303 89 A C 1.048 178.619 177.584 -0.023 0.000 1.324 89 A CA 0.974 53.067 52.037 0.093 0.000 0.983 89 A CB 0.280 19.458 19.000 0.297 0.000 1.142 89 A HN 0.533 nan 8.150 nan 0.000 0.541 90 E N 1.780 121.887 120.200 -0.155 0.000 2.072 90 E HA -0.078 4.268 4.350 -0.006 0.000 0.190 90 E C -0.606 175.871 176.600 -0.204 0.000 0.982 90 E CA 1.041 57.278 56.400 -0.271 0.000 0.803 90 E CB 0.067 29.448 29.700 -0.531 0.000 0.755 90 E HN 0.742 nan 8.360 nan 0.000 0.453 91 Y N -0.931 119.273 120.300 -0.160 0.000 2.485 91 Y HA 0.464 5.010 4.550 -0.007 0.000 0.345 91 Y C -0.375 175.292 175.900 -0.387 0.000 0.998 91 Y CA -1.403 56.563 58.100 -0.222 0.000 1.059 91 Y CB 1.736 40.091 38.460 -0.175 0.000 1.234 91 Y HN -0.335 nan 8.280 nan 0.000 0.461 92 V N 3.038 122.755 119.914 -0.329 0.000 2.487 92 V HA 0.406 4.523 4.120 -0.006 0.000 0.298 92 V C -0.670 175.182 176.094 -0.402 0.000 1.028 92 V CA -1.012 60.885 62.300 -0.672 0.000 0.860 92 V CB 1.900 32.973 31.823 -1.250 0.000 0.991 92 V HN 0.541 nan 8.190 nan 0.000 0.427 93 V N 4.032 123.770 119.914 -0.294 0.000 2.368 93 V HA 0.274 4.390 4.120 -0.006 0.000 0.266 93 V C 0.275 176.328 176.094 -0.069 0.000 1.045 93 V CA -0.402 61.820 62.300 -0.129 0.000 0.899 93 V CB 1.294 33.086 31.823 -0.052 0.000 1.006 93 V HN 0.917 nan 8.190 nan 0.000 0.470 94 E N 4.318 124.517 120.200 -0.001 0.000 1.941 94 E HA 0.197 4.543 4.350 -0.006 0.000 0.275 94 E C 0.735 177.424 176.600 0.148 0.000 1.113 94 E CA -0.037 56.450 56.400 0.146 0.000 0.878 94 E CB 0.598 30.448 29.700 0.250 0.000 1.070 94 E HN 0.674 nan 8.360 nan 0.000 0.399 95 S N 1.235 117.027 115.700 0.152 0.000 2.663 95 S HA 0.003 4.469 4.470 -0.006 0.000 0.243 95 S C 1.278 175.941 174.600 0.105 0.000 1.009 95 S CA 0.135 58.413 58.200 0.131 0.000 0.988 95 S CB -0.126 63.155 63.200 0.134 0.000 0.896 95 S HN 0.456 nan 8.310 nan 0.000 0.502 96 T N -1.735 112.865 114.554 0.076 0.000 2.985 96 T HA 0.321 4.667 4.350 -0.006 0.000 0.266 96 T C 1.823 176.495 174.700 -0.047 0.000 1.076 96 T CA 1.211 63.311 62.100 0.001 0.000 1.135 96 T CB -0.794 67.993 68.868 -0.135 0.000 0.890 96 T HN 1.374 nan 8.240 nan 0.000 0.480 97 G N -0.262 108.512 108.800 -0.043 0.000 2.141 97 G HA2 -0.238 3.718 3.960 -0.006 0.000 0.242 97 G HA3 -0.238 3.718 3.960 -0.006 0.000 0.242 97 G C 0.684 175.535 174.900 -0.082 0.000 0.982 97 G CA 0.234 45.314 45.100 -0.034 0.000 0.662 97 G HN 0.602 nan 8.290 nan 0.000 0.527 98 V N -0.542 119.247 119.914 -0.209 0.000 2.854 98 V HA 0.345 4.461 4.120 -0.006 0.000 0.236 98 V C 1.084 177.105 176.094 -0.122 0.000 1.157 98 V CA 1.084 63.215 62.300 -0.283 0.000 1.187 98 V CB -0.203 31.255 31.823 -0.609 0.000 0.949 98 V HN 0.212 nan 8.190 nan 0.000 0.488 99 F N 2.230 122.241 119.950 0.102 0.000 2.660 99 F HA 0.277 4.801 4.527 -0.006 0.000 0.342 99 F C 1.782 177.640 175.800 0.097 0.000 1.195 99 F CA -0.246 57.810 58.000 0.093 0.000 1.300 99 F CB -1.146 37.914 39.000 0.099 0.000 1.616 99 F HN 0.167 nan 8.300 nan 0.000 0.592 100 T N -3.811 110.859 114.554 0.195 0.000 3.035 100 T HA -0.022 4.325 4.350 -0.006 0.000 0.259 100 T C 1.125 175.901 174.700 0.126 0.000 1.078 100 T CA 0.622 62.807 62.100 0.141 0.000 1.132 100 T CB -0.592 68.329 68.868 0.089 0.000 0.900 100 T HN 0.358 nan 8.240 nan 0.000 0.480 101 T N 0.043 114.671 114.554 0.122 0.000 2.856 101 T HA 0.282 4.628 4.350 -0.006 0.000 0.306 101 T C 1.203 175.959 174.700 0.093 0.000 1.062 101 T CA -0.302 61.854 62.100 0.093 0.000 1.083 101 T CB 0.726 69.641 68.868 0.080 0.000 0.984 101 T HN 0.089 nan 8.240 nan 0.000 0.542 102 M N 0.402 120.045 119.600 0.072 0.000 2.144 102 M HA -0.106 4.370 4.480 -0.006 0.000 0.260 102 M C 2.200 178.536 176.300 0.060 0.000 1.067 102 M CA 1.950 57.290 55.300 0.067 0.000 1.095 102 M CB -0.583 32.048 32.600 0.051 0.000 1.365 102 M HN 0.932 nan 8.290 nan 0.000 0.406 103 E N -0.862 119.369 120.200 0.051 0.000 2.075 103 E HA -0.136 4.211 4.350 -0.006 0.000 0.190 103 E C 1.887 178.500 176.600 0.022 0.000 0.969 103 E CA 0.635 57.054 56.400 0.032 0.000 0.815 103 E CB 0.046 29.760 29.700 0.023 0.000 0.776 103 E HN 0.480 nan 8.360 nan 0.000 0.457 104 K N 0.466 120.895 120.400 0.050 0.000 2.044 104 K HA -0.160 4.156 4.320 -0.006 0.000 0.210 104 K C 2.131 178.738 176.600 0.011 0.000 1.049 104 K CA 1.370 57.681 56.287 0.040 0.000 0.927 104 K CB -0.203 32.410 32.500 0.189 0.000 0.713 104 K HN 0.102 nan 8.250 nan 0.000 0.443 105 A N 1.013 123.906 122.820 0.121 0.000 2.067 105 A HA -0.062 4.255 4.320 -0.006 0.000 0.219 105 A C 2.306 179.954 177.584 0.107 0.000 1.158 105 A CA 1.652 53.793 52.037 0.173 0.000 0.661 105 A CB -0.872 18.251 19.000 0.205 0.000 0.801 105 A HN 0.453 nan 8.150 nan 0.000 0.452 106 G N -0.533 108.297 108.800 0.050 0.000 2.470 106 G HA2 0.050 4.006 3.960 -0.006 0.000 0.220 106 G HA3 0.050 4.006 3.960 -0.006 0.000 0.220 106 G C 1.574 176.469 174.900 -0.008 0.000 1.121 106 G CA 1.072 46.195 45.100 0.038 0.000 0.766 106 G HN 0.761 nan 8.290 nan 0.000 0.553 107 A N 0.526 123.278 122.820 -0.112 0.000 2.042 107 A HA -0.181 4.135 4.320 -0.006 0.000 0.222 107 A C 2.092 179.591 177.584 -0.142 0.000 1.167 107 A CA 1.732 53.651 52.037 -0.196 0.000 0.649 107 A CB -0.638 18.129 19.000 -0.389 0.000 0.809 107 A HN 0.490 nan 8.150 nan 0.000 0.457 108 H N -0.349 118.756 119.070 0.057 0.000 2.423 108 H HA 0.001 4.553 4.556 -0.007 0.000 0.297 108 H C 2.033 177.445 175.328 0.140 0.000 1.075 108 H CA 1.457 57.600 56.048 0.158 0.000 1.342 108 H CB -0.293 29.517 29.762 0.080 0.000 1.395 108 H HN 0.483 nan 8.280 nan 0.000 0.530 109 L N 0.682 122.012 121.223 0.177 0.000 2.079 109 L HA -0.209 4.127 4.340 -0.006 0.000 0.210 109 L C 2.435 179.369 176.870 0.106 0.000 1.081 109 L CA 1.325 56.239 54.840 0.123 0.000 0.752 109 L CB -0.362 41.745 42.059 0.080 0.000 0.896 109 L HN 0.169 nan 8.230 nan 0.000 0.433 110 K N 0.177 120.622 120.400 0.075 0.000 2.147 110 K HA -0.110 4.206 4.320 -0.006 0.000 0.205 110 K C 1.977 178.611 176.600 0.057 0.000 1.049 110 K CA 1.216 57.529 56.287 0.043 0.000 0.936 110 K CB -0.474 32.029 32.500 0.004 0.000 0.722 110 K HN 0.409 nan 8.250 nan 0.000 0.446 111 G N -0.065 108.802 108.800 0.112 0.000 2.776 111 G HA2 0.030 3.986 3.960 -0.006 0.000 0.209 111 G HA3 0.030 3.986 3.960 -0.006 0.000 0.209 111 G C 0.878 175.868 174.900 0.150 0.000 1.145 111 G CA 0.603 45.765 45.100 0.103 0.000 0.791 111 G HN 0.441 nan 8.290 nan 0.000 0.530 112 G N -1.700 107.191 108.800 0.153 0.000 2.179 112 G HA2 0.142 4.098 3.960 -0.006 0.000 0.220 112 G HA3 0.142 4.098 3.960 -0.006 0.000 0.220 112 G C 0.518 175.507 174.900 0.149 0.000 0.990 112 G CA 0.189 45.367 45.100 0.130 0.000 0.646 112 G HN 1.287 nan 8.290 nan 0.000 0.517 113 A N 0.152 123.085 122.820 0.189 0.000 2.371 113 A HA 0.690 5.007 4.320 -0.006 0.000 0.257 113 A C 1.394 179.020 177.584 0.070 0.000 1.089 113 A CA 0.696 52.784 52.037 0.086 0.000 0.794 113 A CB 0.537 19.495 19.000 -0.071 0.000 1.029 113 A HN 0.125 nan 8.150 nan 0.000 0.488 114 K N 0.835 121.275 120.400 0.066 0.000 2.166 114 K HA 0.106 4.422 4.320 -0.006 0.000 0.201 114 K C 0.372 177.050 176.600 0.130 0.000 1.052 114 K CA 1.071 57.416 56.287 0.097 0.000 0.969 114 K CB 0.063 32.621 32.500 0.097 0.000 0.761 114 K HN 0.724 nan 8.250 nan 0.000 0.459 115 R N 0.012 120.613 120.500 0.169 0.000 2.668 115 R HA 0.465 4.801 4.340 -0.006 0.000 0.272 115 R C -1.309 174.986 176.300 -0.009 0.000 1.019 115 R CA -0.584 55.569 56.100 0.088 0.000 0.894 115 R CB 2.582 32.897 30.300 0.026 0.000 1.228 115 R HN -0.246 nan 8.270 nan 0.000 0.460 116 V N 3.745 123.642 119.914 -0.028 0.000 2.448 116 V HA 0.457 4.573 4.120 -0.006 0.000 0.295 116 V C -0.643 175.422 176.094 -0.047 0.000 1.025 116 V CA -0.763 61.504 62.300 -0.054 0.000 0.859 116 V CB 1.720 33.570 31.823 0.045 0.000 0.988 116 V HN 0.511 nan 8.190 nan 0.000 0.431 117 I N 5.843 126.362 120.570 -0.085 0.000 2.355 117 I HA 0.418 4.584 4.170 -0.006 0.000 0.288 117 I C 0.004 176.129 176.117 0.012 0.000 0.999 117 I CA -0.045 61.222 61.300 -0.056 0.000 1.163 117 I CB 1.333 39.257 38.000 -0.126 0.000 1.316 117 I HN 0.408 nan 8.210 nan 0.000 0.454 118 I N 5.221 125.834 120.570 0.071 0.000 2.337 118 I HA 0.110 4.276 4.170 -0.006 0.000 0.291 118 I C 0.939 177.139 176.117 0.139 0.000 1.046 118 I CA -0.141 61.227 61.300 0.113 0.000 1.324 118 I CB 0.857 38.933 38.000 0.128 0.000 1.409 118 I HN 0.680 nan 8.210 nan 0.000 0.494 119 S N 5.094 120.891 115.700 0.161 0.000 2.930 119 S HA 0.572 5.038 4.470 -0.006 0.000 0.257 119 S C 0.163 174.946 174.600 0.305 0.000 1.208 119 S CA -0.336 58.036 58.200 0.286 0.000 1.233 119 S CB -0.347 63.016 63.200 0.273 0.000 0.900 119 S HN 0.748 nan 8.310 nan 0.000 0.472 120 A N 0.684 123.630 122.820 0.211 0.000 2.586 120 A HA 0.749 5.065 4.320 -0.006 0.000 0.291 120 A C -3.333 174.305 177.584 0.089 0.000 1.062 120 A CA -1.628 50.469 52.037 0.100 0.000 0.666 120 A CB 0.182 19.215 19.000 0.055 0.000 1.281 120 A HN 0.291 nan 8.150 nan 0.000 0.421 121 P HA 0.282 nan 4.420 nan 0.000 0.267 121 P C -0.349 176.975 177.300 0.040 0.000 1.200 121 P CA 0.321 63.441 63.100 0.035 0.000 0.772 121 P CB 0.871 32.574 31.700 0.004 0.000 0.855 122 S N 1.223 116.945 115.700 0.037 0.000 2.526 122 S HA 0.590 5.056 4.470 -0.006 0.000 0.293 122 S C 0.931 175.544 174.600 0.022 0.000 1.092 122 S CA -0.262 57.963 58.200 0.041 0.000 0.980 122 S CB 1.045 64.280 63.200 0.058 0.000 1.048 122 S HN 0.345 nan 8.310 nan 0.000 0.483 123 A N 2.768 125.603 122.820 0.024 0.000 2.014 123 A HA 0.052 4.368 4.320 -0.006 0.000 0.218 123 A C 1.152 178.743 177.584 0.011 0.000 1.163 123 A CA 1.861 53.906 52.037 0.014 0.000 0.652 123 A CB -0.434 18.577 19.000 0.017 0.000 0.808 123 A HN 0.917 nan 8.150 nan 0.000 0.449 124 D N -2.187 118.225 120.400 0.020 0.000 2.449 124 D HA 0.360 4.996 4.640 -0.006 0.000 0.255 124 D C 0.615 176.928 176.300 0.022 0.000 1.121 124 D CA 0.398 54.407 54.000 0.016 0.000 0.830 124 D CB -0.644 40.169 40.800 0.021 0.000 1.280 124 D HN 0.300 nan 8.370 nan 0.000 0.522 125 A N 1.965 124.807 122.820 0.037 0.000 2.425 125 A HA 0.506 4.822 4.320 -0.006 0.000 0.249 125 A C -2.165 175.435 177.584 0.026 0.000 1.084 125 A CA -0.990 51.080 52.037 0.055 0.000 0.781 125 A CB -0.107 18.943 19.000 0.083 0.000 1.019 125 A HN 0.079 nan 8.150 nan 0.000 0.490 126 P HA 0.123 nan 4.420 nan 0.000 0.267 126 P C -0.642 176.537 177.300 -0.202 0.000 1.209 126 P CA 0.541 63.581 63.100 -0.098 0.000 0.763 126 P CB 0.469 32.165 31.700 -0.007 0.000 0.816 127 M N 3.475 122.859 119.600 -0.359 0.000 2.318 127 M HA 0.469 4.945 4.480 -0.006 0.000 0.347 127 M C -0.351 175.596 176.300 -0.590 0.000 1.175 127 M CA -0.264 54.875 55.300 -0.267 0.000 1.075 127 M CB 0.797 33.331 32.600 -0.111 0.000 1.614 127 M HN 0.191 nan 8.290 nan 0.000 0.456 128 F N 0.598 120.581 119.950 0.056 0.000 2.576 128 F HA 0.663 5.186 4.527 -0.007 0.000 0.313 128 F C -0.494 175.330 175.800 0.040 0.000 1.078 128 F CA -0.997 57.036 58.000 0.054 0.000 0.921 128 F CB 1.860 40.897 39.000 0.062 0.000 1.232 128 F HN 0.133 nan 8.300 nan 0.000 0.459 129 V N 4.152 124.195 119.914 0.214 0.000 2.443 129 V HA 0.284 4.400 4.120 -0.006 0.000 0.293 129 V C -0.133 176.033 176.094 0.121 0.000 1.021 129 V CA -0.901 61.476 62.300 0.129 0.000 0.848 129 V CB 1.524 33.401 31.823 0.089 0.000 0.998 129 V HN 0.620 nan 8.190 nan 0.000 0.424 130 M N 3.381 122.989 119.600 0.013 0.000 2.261 130 M HA 0.187 4.664 4.480 -0.006 0.000 0.350 130 M C 1.489 177.776 176.300 -0.021 0.000 1.343 130 M CA 1.522 56.737 55.300 -0.142 0.000 1.003 130 M CB -0.614 31.835 32.600 -0.251 0.000 1.848 130 M HN 1.094 nan 8.290 nan 0.000 0.456 131 G N 2.668 111.515 108.800 0.079 0.000 2.225 131 G HA2 -0.210 3.747 3.960 -0.006 0.000 0.254 131 G HA3 -0.210 3.747 3.960 -0.006 0.000 0.254 131 G C 0.557 175.556 174.900 0.164 0.000 0.988 131 G CA 0.319 45.509 45.100 0.150 0.000 0.625 131 G HN 0.544 nan 8.290 nan 0.000 0.527 132 V N 0.656 120.675 119.914 0.176 0.000 2.854 132 V HA 0.239 4.355 4.120 -0.006 0.000 0.236 132 V C 1.492 177.639 176.094 0.088 0.000 1.157 132 V CA 1.749 64.114 62.300 0.107 0.000 1.187 132 V CB 0.342 32.213 31.823 0.081 0.000 0.949 132 V HN 0.712 nan 8.190 nan 0.000 0.488 133 N N -0.060 118.720 118.700 0.134 0.000 2.301 133 N HA -0.040 4.696 4.740 -0.006 0.000 0.247 133 N C 1.256 176.899 175.510 0.222 0.000 1.347 133 N CA 0.130 53.247 53.050 0.111 0.000 0.844 133 N CB -0.594 37.945 38.487 0.087 0.000 1.332 133 N HN 0.670 nan 8.380 nan 0.000 0.494 134 H N 0.199 119.334 119.070 0.109 0.000 2.491 134 H HA 0.108 4.661 4.556 -0.006 0.000 0.290 134 H C 0.403 175.693 175.328 -0.064 0.000 1.050 134 H CA 0.789 56.834 56.048 -0.004 0.000 1.309 134 H CB 0.010 29.592 29.762 -0.300 0.000 1.392 134 H HN 0.327 nan 8.280 nan 0.000 0.554 135 E N 1.035 120.929 120.200 -0.510 0.000 2.478 135 E HA -0.033 4.313 4.350 -0.006 0.000 0.198 135 E C 1.507 178.136 176.600 0.048 0.000 1.046 135 E CA 0.120 56.386 56.400 -0.223 0.000 0.870 135 E CB 0.159 29.697 29.700 -0.269 0.000 0.818 135 E HN 0.516 nan 8.360 nan 0.000 0.527 136 K N 0.223 120.713 120.400 0.150 0.000 2.459 136 K HA -0.035 4.281 4.320 -0.006 0.000 0.193 136 K C 0.255 177.052 176.600 0.328 0.000 1.030 136 K CA -0.039 56.389 56.287 0.234 0.000 1.026 136 K CB 0.118 32.774 32.500 0.260 0.000 0.809 136 K HN 0.106 nan 8.250 nan 0.000 0.504 137 Y N 2.331 122.686 120.300 0.093 0.000 2.336 137 Y HA 0.058 4.604 4.550 -0.006 0.000 0.331 137 Y C -0.328 175.548 175.900 -0.041 0.000 1.211 137 Y CA -0.676 57.332 58.100 -0.154 0.000 1.346 137 Y CB 0.575 38.650 38.460 -0.641 0.000 1.271 137 Y HN 0.125 nan 8.280 nan 0.000 0.538 138 D N 1.748 121.577 120.400 -0.953 0.000 2.570 138 D HA 0.225 4.861 4.640 -0.006 0.000 0.244 138 D C -0.401 175.366 176.300 -0.888 0.000 1.178 138 D CA -0.798 52.804 54.000 -0.664 0.000 0.881 138 D CB 0.726 41.364 40.800 -0.271 0.000 1.453 138 D HN 0.435 nan 8.370 nan 0.000 0.447 139 N N -0.152 118.298 118.700 -0.416 0.000 2.588 139 N HA -0.136 4.600 4.740 -0.006 0.000 0.190 139 N C 1.295 176.704 175.510 -0.168 0.000 1.094 139 N CA 1.143 54.058 53.050 -0.225 0.000 0.921 139 N CB -0.214 38.225 38.487 -0.080 0.000 0.959 139 N HN 0.590 nan 8.380 nan 0.000 0.448 140 S N -0.285 115.299 115.700 -0.193 0.000 2.496 140 S HA 0.075 4.541 4.470 -0.006 0.000 0.224 140 S C 0.810 175.358 174.600 -0.086 0.000 0.996 140 S CA -0.186 57.952 58.200 -0.104 0.000 0.927 140 S CB -0.168 62.984 63.200 -0.080 0.000 0.774 140 S HN 0.148 nan 8.310 nan 0.000 0.524 141 L N 1.853 122.982 121.223 -0.157 0.000 2.342 141 L HA 0.381 4.717 4.340 -0.006 0.000 0.285 141 L C 0.873 177.775 176.870 0.053 0.000 1.095 141 L CA -0.575 54.242 54.840 -0.040 0.000 0.843 141 L CB 0.707 42.744 42.059 -0.038 0.000 1.201 141 L HN 0.026 nan 8.230 nan 0.000 0.445 142 K N 2.963 123.399 120.400 0.061 0.000 2.356 142 K HA 0.351 4.667 4.320 -0.006 0.000 0.195 142 K C 0.015 176.661 176.600 0.077 0.000 1.037 142 K CA 0.649 56.978 56.287 0.070 0.000 1.014 142 K CB 0.354 32.888 32.500 0.056 0.000 0.815 142 K HN 0.429 nan 8.250 nan 0.000 0.507 143 I N 1.193 121.820 120.570 0.096 0.000 2.478 143 I HA 0.273 4.439 4.170 -0.006 0.000 0.287 143 I C -0.912 175.294 176.117 0.148 0.000 1.042 143 I CA -1.226 60.135 61.300 0.102 0.000 1.067 143 I CB 2.057 40.115 38.000 0.096 0.000 1.233 143 I HN -0.292 nan 8.210 nan 0.000 0.431 144 V N 1.922 121.926 119.914 0.150 0.000 3.102 144 V HA 0.792 4.908 4.120 -0.006 0.000 0.312 144 V C -0.599 175.605 176.094 0.182 0.000 1.135 144 V CA -0.586 61.859 62.300 0.242 0.000 1.022 144 V CB 1.989 34.000 31.823 0.313 0.000 1.056 144 V HN 0.694 nan 8.190 nan 0.000 0.436 145 S N 0.637 116.469 115.700 0.220 0.000 2.536 145 S HA 0.459 4.925 4.470 -0.006 0.000 0.298 145 S C 0.107 174.826 174.600 0.198 0.000 1.083 145 S CA -0.497 57.801 58.200 0.164 0.000 0.995 145 S CB 1.560 64.829 63.200 0.115 0.000 1.058 145 S HN 1.018 nan 8.310 nan 0.000 0.488 146 N N 2.230 121.036 118.700 0.177 0.000 2.251 146 N HA 0.335 5.071 4.740 -0.006 0.000 0.217 146 N C 0.571 176.242 175.510 0.269 0.000 1.124 146 N CA 0.446 53.595 53.050 0.166 0.000 0.843 146 N CB 0.009 38.495 38.487 -0.002 0.000 1.024 146 N HN 0.915 nan 8.380 nan 0.000 0.501 147 A N 0.358 123.304 122.820 0.210 0.000 6.088 147 A HA -0.240 4.076 4.320 -0.006 0.000 0.261 147 A C 0.312 177.999 177.584 0.173 0.000 2.138 147 A CA 0.726 52.858 52.037 0.157 0.000 0.708 147 A CB -1.855 17.216 19.000 0.119 0.000 1.068 147 A HN 0.567 nan 8.150 nan 0.000 0.364 151 T N 2.729 117.242 114.554 -0.069 0.000 2.788 151 T HA -0.059 4.287 4.350 -0.006 0.000 0.268 151 T C 1.686 176.367 174.700 -0.032 0.000 1.044 151 T CA 1.659 63.732 62.100 -0.044 0.000 1.139 151 T CB -0.372 68.493 68.868 -0.005 0.000 0.867 151 T HN 0.309 nan 8.240 nan 0.000 0.454 152 N N -0.154 118.551 118.700 0.009 0.000 2.459 152 N HA -0.018 4.718 4.740 -0.006 0.000 0.181 152 N C 1.844 177.333 175.510 -0.035 0.000 1.046 152 N CA 0.459 53.536 53.050 0.046 0.000 0.904 152 N CB -0.181 38.410 38.487 0.172 0.000 0.964 152 N HN 0.418 nan 8.380 nan 0.000 0.444 153 C N -0.839 118.341 119.300 -0.201 0.000 2.519 153 C HA 0.255 4.712 4.460 -0.006 0.000 0.281 153 C C 2.284 177.167 174.990 -0.177 0.000 1.331 153 C CA -0.114 58.726 59.018 -0.296 0.000 1.725 153 C CB -0.975 26.223 27.740 -0.903 0.000 2.079 153 C HN 0.434 nan 8.230 nan 0.000 0.496 154 L N 2.177 123.298 121.223 -0.169 0.000 2.095 154 L HA 0.271 4.607 4.340 -0.006 0.000 0.204 154 L C 2.624 179.476 176.870 -0.029 0.000 1.080 154 L CA 2.396 57.184 54.840 -0.085 0.000 0.759 154 L CB -1.053 40.958 42.059 -0.081 0.000 0.914 154 L HN 0.341 nan 8.230 nan 0.000 0.439 155 A N 0.382 123.189 122.820 -0.023 0.000 1.873 155 A HA -0.133 4.183 4.320 -0.006 0.000 0.218 155 A C 0.132 177.732 177.584 0.027 0.000 1.193 155 A CA 2.142 54.182 52.037 0.005 0.000 0.629 155 A CB -2.106 16.901 19.000 0.012 0.000 0.826 155 A HN 0.438 nan 8.150 nan 0.000 0.447 156 P HA -0.140 nan 4.420 nan 0.000 0.215 156 P C 1.709 179.040 177.300 0.051 0.000 1.153 156 P CA 1.034 64.163 63.100 0.049 0.000 0.853 156 P CB -0.069 31.666 31.700 0.058 0.000 0.788 157 L N -0.327 120.926 121.223 0.050 0.000 2.027 157 L HA -0.049 4.287 4.340 -0.006 0.000 0.206 157 L C 2.233 179.143 176.870 0.066 0.000 1.074 157 L CA 2.075 56.953 54.840 0.063 0.000 0.745 157 L CB -1.575 40.537 42.059 0.088 0.000 0.898 157 L HN -0.129 nan 8.230 nan 0.000 0.433 158 A N -0.285 122.570 122.820 0.058 0.000 1.908 158 A HA -0.295 4.021 4.320 -0.006 0.000 0.218 158 A C 2.458 180.104 177.584 0.102 0.000 1.181 158 A CA 2.142 54.220 52.037 0.069 0.000 0.627 158 A CB -0.724 18.295 19.000 0.031 0.000 0.818 158 A HN 0.569 nan 8.150 nan 0.000 0.445 159 K N -0.241 120.209 120.400 0.083 0.000 2.009 159 K HA -0.121 4.195 4.320 -0.006 0.000 0.210 159 K C 1.829 178.490 176.600 0.102 0.000 1.049 159 K CA 1.859 58.204 56.287 0.097 0.000 0.929 159 K CB -0.369 32.172 32.500 0.068 0.000 0.714 159 K HN 0.216 nan 8.250 nan 0.000 0.440 160 V N 1.998 121.962 119.914 0.084 0.000 2.295 160 V HA -0.276 3.841 4.120 -0.006 0.000 0.246 160 V C 2.467 178.633 176.094 0.120 0.000 1.049 160 V CA 1.526 63.883 62.300 0.096 0.000 1.024 160 V CB -0.415 31.416 31.823 0.014 0.000 0.648 160 V HN 0.360 nan 8.190 nan 0.000 0.447 161 I N -0.040 120.605 120.570 0.126 0.000 2.226 161 I HA -0.228 3.938 4.170 -0.006 0.000 0.245 161 I C 2.426 178.679 176.117 0.226 0.000 1.100 161 I CA 2.131 63.565 61.300 0.224 0.000 1.374 161 I CB -1.444 36.688 38.000 0.220 0.000 1.057 161 I HN 0.454 nan 8.210 nan 0.000 0.413 162 H N 1.407 120.527 119.070 0.084 0.000 2.357 162 H HA -0.129 4.423 4.556 -0.007 0.000 0.301 162 H C 1.744 177.063 175.328 -0.016 0.000 1.082 162 H CA 1.790 57.870 56.048 0.053 0.000 1.342 162 H CB -0.047 29.736 29.762 0.035 0.000 1.389 162 H HN 0.170 nan 8.280 nan 0.000 0.511 163 D N -0.661 119.657 120.400 -0.136 0.000 2.149 163 D HA -0.151 4.485 4.640 -0.006 0.000 0.198 163 D C 1.899 177.918 176.300 -0.467 0.000 0.990 163 D CA 1.401 55.222 54.000 -0.299 0.000 0.839 163 D CB -0.171 40.493 40.800 -0.226 0.000 0.948 163 D HN 0.627 nan 8.370 nan 0.000 0.460 164 H N -2.124 116.683 119.070 -0.439 0.000 2.486 164 H HA 0.097 4.649 4.556 -0.006 0.000 0.287 164 H C 1.077 175.894 175.328 -0.852 0.000 1.010 164 H CA 0.658 56.251 56.048 -0.759 0.000 1.324 164 H CB 0.366 29.418 29.762 -1.184 0.000 1.446 164 H HN 0.192 nan 8.280 nan 0.000 0.537 165 F N -0.394 119.583 119.950 0.044 0.000 2.789 165 F HA 0.357 4.880 4.527 -0.007 0.000 0.320 165 F C 1.050 176.863 175.800 0.022 0.000 1.079 165 F CA 0.421 58.438 58.000 0.028 0.000 1.205 165 F CB 0.691 39.714 39.000 0.038 0.000 1.046 165 F HN 0.051 nan 8.300 nan 0.000 0.586 166 G N 2.424 111.286 108.800 0.105 0.000 3.450 166 G HA2 -0.217 3.739 3.960 -0.006 0.000 0.668 166 G HA3 -0.217 3.739 3.960 -0.006 0.000 0.668 166 G C -0.612 174.483 174.900 0.325 0.000 0.941 166 G CA -0.807 44.363 45.100 0.117 0.000 0.766 166 G HN 0.224 nan 8.290 nan 0.000 0.451 167 I N 3.336 124.224 120.570 0.531 0.000 2.308 167 I HA 0.104 4.271 4.170 -0.006 0.000 0.293 167 I C 1.857 178.085 176.117 0.185 0.000 1.078 167 I CA -0.780 60.689 61.300 0.282 0.000 1.292 167 I CB 1.146 39.251 38.000 0.174 0.000 1.423 167 I HN 0.333 nan 8.210 nan 0.000 0.493 168 V N 5.668 125.678 119.914 0.160 0.000 2.307 168 V HA -0.133 3.983 4.120 -0.006 0.000 0.245 168 V C 0.765 176.904 176.094 0.074 0.000 1.045 168 V CA 1.520 63.888 62.300 0.112 0.000 1.024 168 V CB -0.726 31.159 31.823 0.103 0.000 0.651 168 V HN 0.944 nan 8.190 nan 0.000 0.449 169 E N -1.468 118.784 120.200 0.087 0.000 2.388 169 E HA 0.574 4.920 4.350 -0.006 0.000 0.281 169 E C -0.684 175.969 176.600 0.089 0.000 1.046 169 E CA -0.405 56.034 56.400 0.065 0.000 0.825 169 E CB 1.710 31.444 29.700 0.057 0.000 1.243 169 E HN 0.159 nan 8.360 nan 0.000 0.438 170 G N 1.096 109.934 108.800 0.063 0.000 2.718 170 G HA2 0.604 4.560 3.960 -0.006 0.000 0.295 170 G HA3 0.604 4.560 3.960 -0.006 0.000 0.295 170 G C -1.664 173.262 174.900 0.044 0.000 1.421 170 G CA -0.866 44.274 45.100 0.067 0.000 0.902 170 G HN 0.363 nan 8.290 nan 0.000 0.501 171 L N 1.071 122.320 121.223 0.043 0.000 2.409 171 L HA 0.657 4.993 4.340 -0.006 0.000 0.272 171 L C 0.032 176.907 176.870 0.009 0.000 0.980 171 L CA -0.811 54.044 54.840 0.025 0.000 0.826 171 L CB 2.225 44.308 42.059 0.041 0.000 1.268 171 L HN 0.815 nan 8.230 nan 0.000 0.407 172 M N 0.962 120.560 119.600 -0.004 0.000 2.724 172 M HA 0.791 5.268 4.480 -0.006 0.000 0.310 172 M C -0.873 175.420 176.300 -0.012 0.000 1.217 172 M CA -0.244 55.050 55.300 -0.010 0.000 0.894 172 M CB 2.262 34.853 32.600 -0.016 0.000 1.719 172 M HN 0.267 nan 8.290 nan 0.000 0.479 173 T N 0.684 115.240 114.554 0.002 0.000 2.881 173 T HA 0.515 4.862 4.350 -0.006 0.000 0.290 173 T C -1.195 173.532 174.700 0.046 0.000 1.000 173 T CA -0.593 61.519 62.100 0.020 0.000 0.978 173 T CB 1.694 70.615 68.868 0.090 0.000 0.997 173 T HN 0.815 nan 8.240 nan 0.000 0.443 174 T N 2.625 117.218 114.554 0.064 0.000 2.786 174 T HA 0.498 4.844 4.350 -0.006 0.000 0.283 174 T C -0.444 174.363 174.700 0.178 0.000 0.992 174 T CA -0.497 61.681 62.100 0.129 0.000 0.954 174 T CB 0.397 69.380 68.868 0.192 0.000 0.934 174 T HN 0.325 nan 8.240 nan 0.000 0.440 175 V N 6.919 126.924 119.914 0.152 0.000 2.356 175 V HA 0.267 4.383 4.120 -0.006 0.000 0.258 175 V C 0.220 176.392 176.094 0.130 0.000 1.065 175 V CA -0.557 61.842 62.300 0.165 0.000 0.935 175 V CB -0.482 31.385 31.823 0.074 0.000 1.061 175 V HN 0.891 nan 8.190 nan 0.000 0.484 176 H N 3.327 122.443 119.070 0.076 0.000 2.473 176 H HA 0.683 5.235 4.556 -0.006 0.000 0.327 176 H C 0.433 175.776 175.328 0.025 0.000 1.105 176 H CA 0.304 56.370 56.048 0.030 0.000 1.280 176 H CB 1.432 31.218 29.762 0.041 0.000 1.450 176 H HN 0.792 nan 8.280 nan 0.000 0.492 177 A N 4.510 127.220 122.820 -0.184 0.000 2.327 177 A HA 0.219 4.535 4.320 -0.006 0.000 0.255 177 A C -0.064 177.575 177.584 0.091 0.000 1.099 177 A CA -0.584 51.421 52.037 -0.054 0.000 0.801 177 A CB 0.199 19.121 19.000 -0.131 0.000 1.062 177 A HN 0.691 nan 8.150 nan 0.000 0.496 178 I N 1.244 121.854 120.570 0.066 0.000 2.710 178 I HA 0.097 4.263 4.170 -0.006 0.000 0.286 178 I C 1.164 177.340 176.117 0.099 0.000 1.181 178 I CA 0.965 62.314 61.300 0.083 0.000 1.430 178 I CB -0.231 37.797 38.000 0.046 0.000 1.367 178 I HN 0.818 nan 8.210 nan 0.000 0.577 179 T N 1.816 116.433 114.554 0.104 0.000 2.940 179 T HA 0.640 4.986 4.350 -0.006 0.000 0.288 179 T C 0.894 175.628 174.700 0.058 0.000 1.045 179 T CA -0.297 61.858 62.100 0.092 0.000 1.018 179 T CB 1.934 70.855 68.868 0.089 0.000 1.151 179 T HN 0.544 nan 8.240 nan 0.000 0.529 180 A N 0.665 123.515 122.820 0.050 0.000 1.969 180 A HA 0.045 4.361 4.320 -0.006 0.000 0.218 180 A C 2.300 179.903 177.584 0.032 0.000 1.169 180 A CA 1.890 53.952 52.037 0.040 0.000 0.635 180 A CB -1.701 17.322 19.000 0.040 0.000 0.810 180 A HN 0.899 nan 8.150 nan 0.000 0.445 181 T N 0.552 115.121 114.554 0.026 0.000 2.897 181 T HA -0.107 4.239 4.350 -0.006 0.000 0.271 181 T C 1.033 175.747 174.700 0.023 0.000 1.084 181 T CA 1.092 63.202 62.100 0.018 0.000 1.123 181 T CB -0.211 68.660 68.868 0.005 0.000 0.865 181 T HN 0.652 nan 8.240 nan 0.000 0.496 182 Q N 0.596 120.414 119.800 0.030 0.000 2.318 182 Q HA 0.324 4.660 4.340 -0.006 0.000 0.222 182 Q C -0.151 175.867 176.000 0.031 0.000 1.003 182 Q CA -0.429 55.394 55.803 0.033 0.000 0.936 182 Q CB 0.631 29.394 28.738 0.041 0.000 1.204 182 Q HN 0.011 nan 8.270 nan 0.000 0.524 183 K N 0.625 121.043 120.400 0.029 0.000 2.203 183 K HA 0.198 4.514 4.320 -0.006 0.000 0.251 183 K C 0.769 177.384 176.600 0.023 0.000 0.944 183 K CA -0.220 56.082 56.287 0.024 0.000 0.829 183 K CB 1.676 34.188 32.500 0.019 0.000 1.125 183 K HN 0.793 nan 8.250 nan 0.000 0.430 184 T N -2.356 112.210 114.554 0.021 0.000 2.867 184 T HA -0.029 4.317 4.350 -0.006 0.000 0.268 184 T C 1.175 175.884 174.700 0.015 0.000 1.057 184 T CA 0.741 62.852 62.100 0.019 0.000 1.136 184 T CB -0.310 68.569 68.868 0.018 0.000 0.874 184 T HN 0.422 nan 8.240 nan 0.000 0.466 185 V N -2.066 117.855 119.914 0.011 0.000 3.078 185 V HA 0.558 4.674 4.120 -0.006 0.000 0.311 185 V C -1.590 174.506 176.094 0.003 0.000 1.138 185 V CA -1.622 60.682 62.300 0.007 0.000 1.007 185 V CB 1.653 33.478 31.823 0.003 0.000 1.045 185 V HN -0.071 nan 8.190 nan 0.000 0.432 186 D N 2.497 122.897 120.400 -0.001 0.000 2.899 186 D HA 0.407 5.043 4.640 -0.006 0.000 0.254 186 D C 0.477 176.767 176.300 -0.017 0.000 1.320 186 D CA 1.997 55.992 54.000 -0.009 0.000 0.929 186 D CB 0.215 41.005 40.800 -0.017 0.000 1.148 186 D HN 1.142 nan 8.370 nan 0.000 0.571 187 G N 2.088 110.880 108.800 -0.014 0.000 2.818 187 G HA2 0.659 4.615 3.960 -0.006 0.000 0.286 187 G HA3 0.659 4.615 3.960 -0.006 0.000 0.286 187 G C -2.797 172.089 174.900 -0.025 0.000 1.364 187 G CA -1.170 43.919 45.100 -0.018 0.000 0.938 187 G HN 0.194 nan 8.290 nan 0.000 0.490 188 P HA 0.266 nan 4.420 nan 0.000 0.276 188 P C -0.418 176.888 177.300 0.011 0.000 1.230 188 P CA -0.047 63.039 63.100 -0.024 0.000 0.776 188 P CB 1.468 33.154 31.700 -0.022 0.000 0.888 189 S N 0.611 116.334 115.700 0.037 0.000 2.787 189 S HA 0.276 4.742 4.470 -0.006 0.000 0.140 189 S C 1.220 175.922 174.600 0.170 0.000 1.240 189 S CA -0.148 58.100 58.200 0.080 0.000 1.163 189 S CB -0.510 62.735 63.200 0.076 0.000 1.652 189 S HN 0.480 nan 8.310 nan 0.000 0.443 190 G N 3.187 112.085 108.800 0.163 0.000 2.503 190 G HA2 -0.247 3.709 3.960 -0.006 0.000 0.221 190 G HA3 -0.247 3.709 3.960 -0.006 0.000 0.221 190 G C 1.472 176.547 174.900 0.292 0.000 1.131 190 G CA 0.980 46.250 45.100 0.283 0.000 0.756 190 G HN 0.558 nan 8.290 nan 0.000 0.572 191 K N 0.002 120.492 120.400 0.150 0.000 2.026 191 K HA 0.038 4.354 4.320 -0.006 0.000 0.208 191 K C 0.908 177.529 176.600 0.035 0.000 1.048 191 K CA 0.641 56.967 56.287 0.066 0.000 0.929 191 K CB -0.373 32.148 32.500 0.036 0.000 0.713 191 K HN 0.331 nan 8.250 nan 0.000 0.439 192 L N 0.639 121.920 121.223 0.097 0.000 2.417 192 L HA 0.226 4.562 4.340 -0.006 0.000 0.259 192 L C 0.373 177.379 176.870 0.227 0.000 1.023 192 L CA -0.743 54.143 54.840 0.077 0.000 0.901 192 L CB 0.986 43.066 42.059 0.035 0.000 1.227 192 L HN -0.008 nan 8.230 nan 0.000 0.454 193 W N 1.631 122.928 121.300 -0.004 0.000 2.305 193 W HA -0.170 4.486 4.660 -0.007 0.000 0.308 193 W C 2.287 178.808 176.519 0.004 0.000 1.226 193 W CA 1.070 58.415 57.345 0.001 0.000 1.253 193 W CB -0.507 28.954 29.460 0.002 0.000 1.146 193 W HN 0.501 nan 8.180 nan 0.000 0.507 194 R N -0.452 120.188 120.500 0.233 0.000 2.115 194 R HA -0.118 4.218 4.340 -0.006 0.000 0.230 194 R C 1.388 177.747 176.300 0.098 0.000 1.111 194 R CA 1.393 57.576 56.100 0.140 0.000 0.976 194 R CB -0.676 29.685 30.300 0.101 0.000 0.870 194 R HN 0.107 nan 8.270 nan 0.000 0.445 195 D N -0.029 120.425 120.400 0.089 0.000 2.348 195 D HA -0.049 4.587 4.640 -0.006 0.000 0.216 195 D C 1.672 178.008 176.300 0.059 0.000 0.970 195 D CA 0.939 54.976 54.000 0.061 0.000 0.889 195 D CB -0.069 40.758 40.800 0.044 0.000 0.912 195 D HN 0.405 nan 8.370 nan 0.000 0.524 196 G N 0.019 108.860 108.800 0.070 0.000 2.777 196 G HA2 -0.077 3.879 3.960 -0.006 0.000 0.211 196 G HA3 -0.077 3.879 3.960 -0.006 0.000 0.211 196 G C 0.893 175.810 174.900 0.029 0.000 1.149 196 G CA -0.235 44.891 45.100 0.043 0.000 0.785 196 G HN 0.027 nan 8.290 nan 0.000 0.536 197 R N 0.824 121.348 120.500 0.040 0.000 2.594 197 R HA 0.257 4.593 4.340 -0.006 0.000 0.272 197 R C 0.807 177.125 176.300 0.030 0.000 1.074 197 R CA -0.522 55.596 56.100 0.031 0.000 1.105 197 R CB -0.032 30.294 30.300 0.043 0.000 1.008 197 R HN 0.069 nan 8.270 nan 0.000 0.472 198 G N 1.013 109.826 108.800 0.022 0.000 2.101 198 G HA2 0.063 4.019 3.960 -0.006 0.000 0.262 198 G HA3 0.063 4.019 3.960 -0.006 0.000 0.262 198 G C 1.117 176.034 174.900 0.028 0.000 1.041 198 G CA 0.413 45.526 45.100 0.021 0.000 1.002 198 G HN 0.706 nan 8.290 nan 0.000 0.403 199 A N 3.647 126.486 122.820 0.030 0.000 1.877 199 A HA 0.107 4.423 4.320 -0.006 0.000 0.216 199 A C 2.774 180.378 177.584 0.033 0.000 1.186 199 A CA 2.330 54.389 52.037 0.037 0.000 0.620 199 A CB -0.559 18.464 19.000 0.038 0.000 0.822 199 A HN 1.409 nan 8.150 nan 0.000 0.443 200 A N -0.916 121.919 122.820 0.024 0.000 2.067 200 A HA -0.109 4.207 4.320 -0.006 0.000 0.219 200 A C 2.017 179.611 177.584 0.016 0.000 1.158 200 A CA 1.490 53.538 52.037 0.019 0.000 0.661 200 A CB -0.378 18.630 19.000 0.013 0.000 0.801 200 A HN 0.696 nan 8.150 nan 0.000 0.452 201 Q N -0.571 119.240 119.800 0.017 0.000 2.339 201 Q HA 0.080 4.416 4.340 -0.006 0.000 0.205 201 Q C -0.218 175.793 176.000 0.018 0.000 0.925 201 Q CA 0.466 56.278 55.803 0.014 0.000 0.898 201 Q CB 0.126 28.872 28.738 0.012 0.000 1.013 201 Q HN 0.730 nan 8.270 nan 0.000 0.504 202 N N -0.126 118.591 118.700 0.027 0.000 2.457 202 N HA 0.469 5.205 4.740 -0.006 0.000 0.290 202 N C -1.218 174.319 175.510 0.045 0.000 1.232 202 N CA -0.628 52.443 53.050 0.034 0.000 0.852 202 N CB 1.888 40.402 38.487 0.045 0.000 1.313 202 N HN -0.077 nan 8.380 nan 0.000 0.522 203 I N 1.588 122.186 120.570 0.047 0.000 2.330 203 I HA 0.353 4.519 4.170 -0.006 0.000 0.289 203 I C -0.769 175.428 176.117 0.132 0.000 1.001 203 I CA -0.370 60.968 61.300 0.064 0.000 1.193 203 I CB 0.606 38.595 38.000 -0.018 0.000 1.345 203 I HN 0.292 nan 8.210 nan 0.000 0.461 204 I N 8.734 129.410 120.570 0.176 0.000 2.382 204 I HA 0.344 4.510 4.170 -0.006 0.000 0.286 204 I C -2.393 173.844 176.117 0.200 0.000 1.002 204 I CA -2.101 59.300 61.300 0.168 0.000 1.135 204 I CB 1.691 39.754 38.000 0.106 0.000 1.288 204 I HN 0.213 nan 8.210 nan 0.000 0.448 205 P HA 0.306 nan 4.420 nan 0.000 0.271 205 P C -0.871 176.387 177.300 -0.069 0.000 1.216 205 P CA -0.124 62.963 63.100 -0.022 0.000 0.776 205 P CB 1.059 32.766 31.700 0.011 0.000 0.881 206 A N 1.747 124.471 122.820 -0.159 0.000 2.606 206 A HA 0.665 4.981 4.320 -0.006 0.000 0.293 206 A C -0.434 177.063 177.584 -0.145 0.000 1.082 206 A CA -0.469 51.500 52.037 -0.113 0.000 0.685 206 A CB 0.958 19.908 19.000 -0.084 0.000 1.284 206 A HN 0.482 nan 8.150 nan 0.000 0.408 207 S N -0.071 115.563 115.700 -0.111 0.000 2.646 207 S HA 0.834 5.300 4.470 -0.006 0.000 0.276 207 S C -0.071 174.469 174.600 -0.099 0.000 1.222 207 S CA 0.059 58.196 58.200 -0.105 0.000 1.014 207 S CB 1.595 64.744 63.200 -0.085 0.000 0.991 207 S HN 1.847 nan 8.310 nan 0.000 0.533 208 T N -0.405 114.096 114.554 -0.088 0.000 3.097 208 T HA 0.556 4.903 4.350 -0.006 0.000 0.332 208 T C 0.382 175.045 174.700 -0.061 0.000 1.269 208 T CA -0.137 61.916 62.100 -0.078 0.000 1.076 208 T CB 0.964 69.785 68.868 -0.079 0.000 1.209 208 T HN 0.983 nan 8.240 nan 0.000 0.474 209 G N 1.502 110.271 108.800 -0.053 0.000 3.337 209 G HA2 0.455 4.411 3.960 -0.006 0.000 0.246 209 G HA3 0.455 4.411 3.960 -0.006 0.000 0.246 209 G C 1.417 176.293 174.900 -0.040 0.000 1.131 209 G CA 0.571 45.645 45.100 -0.044 0.000 0.773 209 G HN 0.984 nan 8.290 nan 0.000 0.544 210 A N 1.237 124.033 122.820 -0.041 0.000 1.908 210 A HA 0.175 4.492 4.320 -0.006 0.000 0.218 210 A C 2.745 180.306 177.584 -0.037 0.000 1.181 210 A CA 2.224 54.239 52.037 -0.037 0.000 0.627 210 A CB -0.607 18.373 19.000 -0.034 0.000 0.818 210 A HN 0.691 nan 8.150 nan 0.000 0.445 211 A N -0.367 122.430 122.820 -0.037 0.000 1.902 211 A HA -0.160 4.156 4.320 -0.006 0.000 0.217 211 A C 2.150 179.713 177.584 -0.034 0.000 1.181 211 A CA 1.988 54.004 52.037 -0.035 0.000 0.623 211 A CB -0.453 18.528 19.000 -0.031 0.000 0.818 211 A HN 0.557 nan 8.150 nan 0.000 0.443 212 K N -0.282 120.098 120.400 -0.035 0.000 2.097 212 K HA -0.046 4.270 4.320 -0.006 0.000 0.205 212 K C 2.053 178.631 176.600 -0.036 0.000 1.050 212 K CA 1.110 57.376 56.287 -0.034 0.000 0.938 212 K CB -0.307 32.173 32.500 -0.033 0.000 0.718 212 K HN 0.357 nan 8.250 nan 0.000 0.442 213 A N 0.651 123.450 122.820 -0.035 0.000 2.019 213 A HA -0.091 4.225 4.320 -0.006 0.000 0.219 213 A C 2.111 179.673 177.584 -0.037 0.000 1.164 213 A CA 1.349 53.365 52.037 -0.035 0.000 0.644 213 A CB -0.480 18.502 19.000 -0.029 0.000 0.805 213 A HN 0.178 nan 8.150 nan 0.000 0.449 214 V N -0.116 119.777 119.914 -0.036 0.000 2.568 214 V HA -0.194 3.922 4.120 -0.006 0.000 0.253 214 V C 2.612 178.679 176.094 -0.044 0.000 1.072 214 V CA 1.754 64.033 62.300 -0.035 0.000 1.084 214 V CB -1.155 30.647 31.823 -0.034 0.000 0.676 214 V HN 0.634 nan 8.190 nan 0.000 0.469 215 G N -0.768 108.003 108.800 -0.048 0.000 2.598 215 G HA2 -0.160 3.796 3.960 -0.006 0.000 0.215 215 G HA3 -0.160 3.796 3.960 -0.006 0.000 0.215 215 G C 1.552 176.422 174.900 -0.050 0.000 1.131 215 G CA 0.333 45.401 45.100 -0.054 0.000 0.785 215 G HN 0.402 nan 8.290 nan 0.000 0.539 216 K N -0.192 120.178 120.400 -0.051 0.000 2.334 216 K HA 0.145 4.461 4.320 -0.006 0.000 0.195 216 K C 2.385 178.942 176.600 -0.072 0.000 1.045 216 K CA 0.633 56.884 56.287 -0.060 0.000 1.004 216 K CB 0.285 32.746 32.500 -0.064 0.000 0.837 216 K HN 0.296 nan 8.250 nan 0.000 0.510 217 V N -2.037 117.842 119.914 -0.059 0.000 3.471 217 V HA 0.359 4.475 4.120 -0.006 0.000 0.258 217 V C 0.649 176.727 176.094 -0.026 0.000 1.192 217 V CA 0.355 62.624 62.300 -0.052 0.000 1.116 217 V CB -0.175 31.631 31.823 -0.029 0.000 0.792 217 V HN 0.006 nan 8.190 nan 0.000 0.459 218 I N 1.016 121.569 120.570 -0.030 0.000 2.698 218 I HA 0.341 4.507 4.170 -0.006 0.000 0.276 218 I C -1.960 174.132 176.117 -0.042 0.000 1.166 218 I CA -1.666 59.621 61.300 -0.022 0.000 1.101 218 I CB 1.748 39.733 38.000 -0.025 0.000 1.305 218 I HN 0.017 nan 8.210 nan 0.000 0.526 219 P HA -0.238 nan 4.420 nan 0.000 0.218 219 P C 1.162 178.441 177.300 -0.035 0.000 1.154 219 P CA 1.627 64.709 63.100 -0.031 0.000 0.872 219 P CB 0.227 31.916 31.700 -0.018 0.000 0.790 220 E N -0.989 119.196 120.200 -0.026 0.000 2.265 220 E HA -0.118 4.229 4.350 -0.006 0.000 0.196 220 E C 1.509 178.032 176.600 -0.127 0.000 0.996 220 E CA 0.709 57.094 56.400 -0.026 0.000 0.832 220 E CB -0.429 29.328 29.700 0.094 0.000 0.756 220 E HN 0.348 nan 8.360 nan 0.000 0.491 221 L N 0.899 122.016 121.223 -0.176 0.000 2.592 221 L HA 0.082 4.419 4.340 -0.006 0.000 0.227 221 L C 0.629 177.439 176.870 -0.100 0.000 1.127 221 L CA -0.479 54.244 54.840 -0.194 0.000 0.884 221 L CB -0.253 41.672 42.059 -0.223 0.000 1.065 221 L HN 0.004 nan 8.230 nan 0.000 0.457 222 N N 1.153 119.810 118.700 -0.071 0.000 2.411 222 N HA 0.099 4.835 4.740 -0.006 0.000 0.261 222 N C 1.202 176.688 175.510 -0.040 0.000 1.248 222 N CA 1.351 54.372 53.050 -0.049 0.000 0.885 222 N CB 0.574 39.038 38.487 -0.039 0.000 1.062 222 N HN 0.300 nan 8.380 nan 0.000 0.471 223 G N 3.058 111.837 108.800 -0.035 0.000 2.184 223 G HA2 -0.303 3.653 3.960 -0.006 0.000 0.264 223 G HA3 -0.303 3.653 3.960 -0.006 0.000 0.264 223 G C 0.645 175.531 174.900 -0.023 0.000 0.975 223 G CA 0.603 45.688 45.100 -0.026 0.000 0.642 223 G HN 0.658 nan 8.290 nan 0.000 0.536 224 K N -0.687 119.694 120.400 -0.032 0.000 2.358 224 K HA 0.513 4.829 4.320 -0.006 0.000 0.200 224 K C 0.416 177.007 176.600 -0.016 0.000 1.030 224 K CA 0.156 56.429 56.287 -0.023 0.000 1.097 224 K CB 0.714 33.190 32.500 -0.039 0.000 0.862 224 K HN 0.382 nan 8.250 nan 0.000 0.534 225 L N -0.230 120.980 121.223 -0.023 0.000 2.445 225 L HA 0.460 4.796 4.340 -0.006 0.000 0.262 225 L C -0.529 176.329 176.870 -0.020 0.000 0.974 225 L CA -0.697 54.133 54.840 -0.017 0.000 0.822 225 L CB 2.483 44.527 42.059 -0.025 0.000 1.339 225 L HN -0.178 nan 8.230 nan 0.000 0.409 226 T N 0.392 114.936 114.554 -0.016 0.000 2.733 226 T HA 0.818 5.164 4.350 -0.006 0.000 0.312 226 T C -1.095 173.591 174.700 -0.024 0.000 1.590 226 T CA 0.201 62.287 62.100 -0.023 0.000 1.005 226 T CB 2.040 70.894 68.868 -0.023 0.000 1.528 226 T HN 1.022 nan 8.240 nan 0.000 0.496 227 G N 0.811 109.590 108.800 -0.036 0.000 2.428 227 G HA2 0.599 4.555 3.960 -0.006 0.000 0.304 227 G HA3 0.599 4.555 3.960 -0.006 0.000 0.304 227 G C -1.534 173.322 174.900 -0.073 0.000 1.303 227 G CA -0.107 44.966 45.100 -0.045 0.000 0.825 227 G HN 1.070 nan 8.290 nan 0.000 0.484 228 M N -1.548 117.991 119.600 -0.103 0.000 3.223 228 M HA 0.983 5.459 4.480 -0.006 0.000 0.282 228 M C -0.392 175.791 176.300 -0.195 0.000 1.346 228 M CA -0.754 54.449 55.300 -0.161 0.000 0.789 228 M CB 1.268 33.739 32.600 -0.216 0.000 1.724 228 M HN 1.910 nan 8.290 nan 0.000 0.447 229 A N -0.251 122.400 122.820 -0.283 0.000 2.569 229 A HA 0.922 5.238 4.320 -0.006 0.000 0.290 229 A C -2.038 175.301 177.584 -0.409 0.000 1.136 229 A CA -0.575 51.323 52.037 -0.231 0.000 0.710 229 A CB 1.331 20.275 19.000 -0.093 0.000 1.303 229 A HN 0.677 nan 8.150 nan 0.000 0.413 230 F N 0.643 120.617 119.950 0.039 0.000 2.536 230 F HA 0.497 5.021 4.527 -0.006 0.000 0.322 230 F C 0.495 176.334 175.800 0.066 0.000 1.144 230 F CA -0.290 57.733 58.000 0.038 0.000 0.924 230 F CB 2.153 41.170 39.000 0.028 0.000 1.181 230 F HN 0.523 nan 8.300 nan 0.000 0.438 231 R N 2.948 123.593 120.500 0.241 0.000 2.265 231 R HA 0.680 5.016 4.340 -0.006 0.000 0.314 231 R C -0.796 175.597 176.300 0.156 0.000 1.053 231 R CA -0.710 55.499 56.100 0.182 0.000 0.931 231 R CB 1.369 31.742 30.300 0.121 0.000 1.024 231 R HN 0.485 nan 8.270 nan 0.000 0.457 232 V N 0.104 120.094 119.914 0.128 0.000 2.864 232 V HA 0.514 4.630 4.120 -0.006 0.000 0.314 232 V C -2.339 173.790 176.094 0.057 0.000 1.073 232 V CA -2.666 59.682 62.300 0.079 0.000 0.956 232 V CB 2.059 33.919 31.823 0.062 0.000 1.023 232 V HN 0.652 nan 8.190 nan 0.000 0.435 233 P HA 0.141 nan 4.420 nan 0.000 0.237 233 P C 0.063 177.372 177.300 0.015 0.000 1.701 233 P CA 0.457 63.572 63.100 0.026 0.000 0.955 233 P CB -0.949 30.763 31.700 0.019 0.000 1.937 234 T N -2.314 112.248 114.554 0.013 0.000 2.863 234 T HA 0.430 4.776 4.350 -0.006 0.000 0.285 234 T C -1.819 172.872 174.700 -0.015 0.000 1.009 234 T CA -2.308 59.790 62.100 -0.004 0.000 0.989 234 T CB 2.221 71.089 68.868 0.000 0.000 1.004 234 T HN -0.146 nan 8.240 nan 0.000 0.455 235 P HA -0.015 nan 4.420 nan 0.000 0.217 235 P C 0.189 177.456 177.300 -0.055 0.000 1.150 235 P CA 1.034 64.110 63.100 -0.041 0.000 0.832 235 P CB 0.096 31.760 31.700 -0.061 0.000 0.787 236 N N -2.425 116.231 118.700 -0.074 0.000 2.927 236 N HA 0.362 5.098 4.740 -0.006 0.000 0.248 236 N C -1.908 173.552 175.510 -0.083 0.000 1.443 236 N CA -0.511 52.489 53.050 -0.083 0.000 0.870 236 N CB 1.314 39.743 38.487 -0.096 0.000 1.444 236 N HN -0.252 nan 8.380 nan 0.000 0.519 237 V N 0.132 119.981 119.914 -0.108 0.000 3.322 237 V HA -0.096 4.020 4.120 -0.006 0.000 0.477 237 V C -0.738 175.250 176.094 -0.177 0.000 0.682 237 V CA 0.316 62.559 62.300 -0.094 0.000 2.020 237 V CB -1.522 30.321 31.823 0.034 0.000 2.473 237 V HN 0.778 nan 8.190 nan 0.000 0.500 238 S N 2.523 117.971 115.700 -0.421 0.000 2.709 238 S HA 0.932 5.398 4.470 -0.006 0.000 0.302 238 S C -0.477 173.983 174.600 -0.234 0.000 1.127 238 S CA -0.279 57.642 58.200 -0.466 0.000 0.905 238 S CB 2.569 65.216 63.200 -0.922 0.000 1.151 238 S HN 1.682 nan 8.310 nan 0.000 0.510 239 V N 1.245 121.098 119.914 -0.102 0.000 2.808 239 V HA 0.623 4.739 4.120 -0.006 0.000 0.308 239 V C -1.323 174.761 176.094 -0.016 0.000 1.099 239 V CA -0.497 61.689 62.300 -0.190 0.000 0.920 239 V CB 1.876 33.177 31.823 -0.869 0.000 1.014 239 V HN 0.667 nan 8.190 nan 0.000 0.425 240 V N 5.315 125.213 119.914 -0.028 0.000 2.465 240 V HA 0.472 4.589 4.120 -0.006 0.000 0.279 240 V C -0.358 175.661 176.094 -0.126 0.000 1.045 240 V CA -0.212 62.063 62.300 -0.042 0.000 0.938 240 V CB 1.708 33.481 31.823 -0.083 0.000 0.986 240 V HN 0.941 nan 8.190 nan 0.000 0.467 241 D N 4.949 125.303 120.400 -0.077 0.000 2.464 241 D HA 0.257 4.893 4.640 -0.006 0.000 0.243 241 D C -0.978 175.294 176.300 -0.047 0.000 1.104 241 D CA -0.429 53.521 54.000 -0.083 0.000 0.883 241 D CB 1.448 42.212 40.800 -0.060 0.000 1.050 241 D HN 0.334 nan 8.370 nan 0.000 0.524 242 L N 3.542 124.740 121.223 -0.042 0.000 2.265 242 L HA 0.467 4.803 4.340 -0.006 0.000 0.289 242 L C -0.611 176.238 176.870 -0.034 0.000 1.033 242 L CA -0.042 54.787 54.840 -0.019 0.000 0.814 242 L CB 1.499 43.563 42.059 0.008 0.000 1.203 242 L HN 0.138 nan 8.230 nan 0.000 0.423 243 T N 5.279 119.805 114.554 -0.047 0.000 2.743 243 T HA 0.540 4.886 4.350 -0.006 0.000 0.292 243 T C -0.436 174.245 174.700 -0.033 0.000 0.972 243 T CA -0.346 61.684 62.100 -0.117 0.000 0.967 243 T CB 0.085 68.872 68.868 -0.135 0.000 0.926 243 T HN 0.818 nan 8.240 nan 0.000 0.459 244 C N 2.957 122.242 119.300 -0.024 0.000 2.994 244 C HA 0.782 5.239 4.460 -0.006 0.000 0.304 244 C C -0.506 174.614 174.990 0.215 0.000 1.273 244 C CA -1.521 57.560 59.018 0.104 0.000 1.537 244 C CB 1.246 29.043 27.740 0.095 0.000 2.001 244 C HN 0.844 nan 8.230 nan 0.000 0.471 245 R N 1.323 121.987 120.500 0.274 0.000 2.346 245 R HA 0.733 5.069 4.340 -0.006 0.000 0.311 245 R C -0.907 175.534 176.300 0.235 0.000 0.983 245 R CA -0.388 55.901 56.100 0.315 0.000 0.880 245 R CB 1.111 31.553 30.300 0.236 0.000 1.100 245 R HN 0.671 nan 8.270 nan 0.000 0.453 246 L N 1.679 123.054 121.223 0.254 0.000 2.334 246 L HA 0.279 4.616 4.340 -0.006 0.000 0.275 246 L C 1.551 178.611 176.870 0.317 0.000 1.036 246 L CA -0.380 54.607 54.840 0.244 0.000 0.807 246 L CB 1.565 43.711 42.059 0.146 0.000 1.231 246 L HN 0.746 nan 8.230 nan 0.000 0.438 247 E N 1.761 122.120 120.200 0.265 0.000 2.030 247 E HA -0.068 4.278 4.350 -0.006 0.000 0.189 247 E C 0.634 177.416 176.600 0.303 0.000 0.974 247 E CA 0.519 57.059 56.400 0.233 0.000 0.807 247 E CB 0.380 30.175 29.700 0.159 0.000 0.771 247 E HN 0.470 nan 8.360 nan 0.000 0.451 248 K N 0.776 121.329 120.400 0.257 0.000 2.205 248 K HA 0.315 4.631 4.320 -0.006 0.000 0.279 248 K C -0.925 175.727 176.600 0.086 0.000 1.027 248 K CA -0.166 56.257 56.287 0.226 0.000 0.932 248 K CB 1.223 33.856 32.500 0.223 0.000 1.032 248 K HN 0.124 nan 8.250 nan 0.000 0.466 249 A N 2.798 125.593 122.820 -0.042 0.000 2.540 249 A HA 0.375 4.691 4.320 -0.006 0.000 0.239 249 A C -0.377 177.059 177.584 -0.247 0.000 1.061 249 A CA 0.366 52.155 52.037 -0.414 0.000 0.758 249 A CB -0.021 18.860 19.000 -0.198 0.000 0.991 249 A HN 0.788 nan 8.150 nan 0.000 0.502 250 A N 3.893 126.478 122.820 -0.392 0.000 2.446 250 A HA 0.582 4.899 4.320 -0.006 0.000 0.282 250 A C -0.184 177.205 177.584 -0.325 0.000 1.102 250 A CA -0.853 50.891 52.037 -0.489 0.000 0.737 250 A CB 0.776 19.041 19.000 -1.224 0.000 1.212 250 A HN 0.699 nan 8.150 nan 0.000 0.434 251 K N 1.262 121.551 120.400 -0.184 0.000 2.319 251 K HA 0.062 4.378 4.320 -0.006 0.000 0.265 251 K C 0.624 177.188 176.600 -0.059 0.000 1.000 251 K CA -0.167 56.078 56.287 -0.071 0.000 0.943 251 K CB 0.443 32.932 32.500 -0.018 0.000 0.950 251 K HN 0.754 nan 8.250 nan 0.000 0.485 252 Y N 1.639 121.894 120.300 -0.076 0.000 2.207 252 Y HA -0.280 4.266 4.550 -0.007 0.000 0.287 252 Y C 1.959 177.862 175.900 0.006 0.000 1.156 252 Y CA 2.003 60.083 58.100 -0.034 0.000 1.182 252 Y CB 0.070 38.534 38.460 0.006 0.000 0.979 252 Y HN 0.723 nan 8.280 nan 0.000 0.521 253 D N -0.403 120.034 120.400 0.062 0.000 2.178 253 D HA -0.178 4.458 4.640 -0.006 0.000 0.202 253 D C 1.210 177.480 176.300 -0.050 0.000 0.974 253 D CA 1.474 55.487 54.000 0.022 0.000 0.841 253 D CB -0.010 40.827 40.800 0.062 0.000 0.953 253 D HN 0.455 nan 8.370 nan 0.000 0.478 254 D N 0.453 120.817 120.400 -0.061 0.000 2.144 254 D HA -0.100 4.536 4.640 -0.006 0.000 0.200 254 D C 2.333 178.627 176.300 -0.010 0.000 0.978 254 D CA 0.389 54.381 54.000 -0.013 0.000 0.833 254 D CB -0.105 40.715 40.800 0.033 0.000 0.961 254 D HN 0.406 nan 8.370 nan 0.000 0.470 255 I N 1.070 121.526 120.570 -0.190 0.000 2.179 255 I HA -0.266 3.901 4.170 -0.006 0.000 0.242 255 I C 2.341 178.279 176.117 -0.298 0.000 1.088 255 I CA 1.160 62.329 61.300 -0.219 0.000 1.357 255 I CB -0.147 37.606 38.000 -0.411 0.000 1.051 255 I HN -0.086 nan 8.210 nan 0.000 0.409 256 K N 0.810 121.039 120.400 -0.285 0.000 2.020 256 K HA -0.250 4.066 4.320 -0.006 0.000 0.212 256 K C 2.165 178.620 176.600 -0.241 0.000 1.050 256 K CA 1.621 57.838 56.287 -0.116 0.000 0.929 256 K CB -0.190 32.365 32.500 0.092 0.000 0.714 256 K HN 0.022 nan 8.250 nan 0.000 0.443 257 K N 0.698 120.989 120.400 -0.182 0.000 2.015 257 K HA -0.170 4.146 4.320 -0.006 0.000 0.216 257 K C 1.969 178.402 176.600 -0.279 0.000 1.052 257 K CA 1.482 57.650 56.287 -0.199 0.000 0.937 257 K CB -0.532 31.901 32.500 -0.110 0.000 0.719 257 K HN -0.066 nan 8.250 nan 0.000 0.446 258 V N -0.046 119.696 119.914 -0.288 0.000 2.343 258 V HA -0.217 3.899 4.120 -0.006 0.000 0.247 258 V C 2.123 177.967 176.094 -0.417 0.000 1.051 258 V CA 1.671 63.697 62.300 -0.457 0.000 1.036 258 V CB -0.275 31.155 31.823 -0.656 0.000 0.654 258 V HN 0.126 nan 8.190 nan 0.000 0.451 259 V N -0.299 119.371 119.914 -0.406 0.000 2.453 259 V HA -0.227 3.889 4.120 -0.006 0.000 0.247 259 V C 2.366 178.260 176.094 -0.334 0.000 1.048 259 V CA 2.096 64.169 62.300 -0.379 0.000 1.049 259 V CB -0.612 30.829 31.823 -0.636 0.000 0.672 259 V HN 0.538 nan 8.190 nan 0.000 0.457 260 K N -0.088 119.962 120.400 -0.583 0.000 2.025 260 K HA -0.206 4.111 4.320 -0.006 0.000 0.207 260 K C 2.286 178.682 176.600 -0.339 0.000 1.049 260 K CA 1.580 57.414 56.287 -0.755 0.000 0.933 260 K CB -0.121 31.684 32.500 -1.158 0.000 0.714 260 K HN 0.507 nan 8.250 nan 0.000 0.438 261 Q N -0.159 119.475 119.800 -0.277 0.000 2.096 261 Q HA -0.165 4.171 4.340 -0.006 0.000 0.204 261 Q C 2.157 178.093 176.000 -0.106 0.000 0.982 261 Q CA 1.490 57.195 55.803 -0.162 0.000 0.850 261 Q CB -0.208 28.444 28.738 -0.143 0.000 0.901 261 Q HN 0.405 nan 8.270 nan 0.000 0.422 262 A N 1.529 124.277 122.820 -0.119 0.000 1.940 262 A HA -0.208 4.108 4.320 -0.006 0.000 0.219 262 A C 2.312 179.889 177.584 -0.012 0.000 1.176 262 A CA 1.936 53.943 52.037 -0.051 0.000 0.631 262 A CB -0.633 18.334 19.000 -0.055 0.000 0.814 262 A HN 0.478 nan 8.150 nan 0.000 0.446 263 S N -0.294 115.396 115.700 -0.016 0.000 2.453 263 S HA -0.089 4.377 4.470 -0.006 0.000 0.231 263 S C 1.356 175.989 174.600 0.054 0.000 1.005 263 S CA 1.217 59.447 58.200 0.050 0.000 0.949 263 S CB -0.321 62.936 63.200 0.095 0.000 0.774 263 S HN 0.694 nan 8.310 nan 0.000 0.510 264 E N 0.677 120.883 120.200 0.010 0.000 2.447 264 E HA 0.243 4.589 4.350 -0.006 0.000 0.195 264 E C 1.422 178.033 176.600 0.018 0.000 1.028 264 E CA 0.335 56.746 56.400 0.018 0.000 0.876 264 E CB 0.301 29.995 29.700 -0.010 0.000 0.885 264 E HN 0.660 nan 8.360 nan 0.000 0.500 265 G N 1.764 110.572 108.800 0.013 0.000 2.887 265 G HA2 0.038 3.994 3.960 -0.006 0.000 0.210 265 G HA3 0.038 3.994 3.960 -0.006 0.000 0.210 265 G C -1.388 173.528 174.900 0.027 0.000 1.964 265 G CA -0.235 44.874 45.100 0.015 0.000 0.738 265 G HN -0.048 nan 8.290 nan 0.000 0.790 266 P HA -0.019 nan 4.420 nan 0.000 0.217 266 P C 1.163 178.491 177.300 0.047 0.000 1.148 266 P CA 1.086 64.208 63.100 0.036 0.000 0.828 266 P CB 0.165 31.884 31.700 0.031 0.000 0.783 267 L N -1.216 120.037 121.223 0.050 0.000 2.818 267 L HA 0.239 4.575 4.340 -0.006 0.000 0.243 267 L C 1.162 178.086 176.870 0.090 0.000 1.185 267 L CA -0.534 54.345 54.840 0.066 0.000 0.988 267 L CB -0.180 41.919 42.059 0.067 0.000 1.292 267 L HN -0.113 nan 8.230 nan 0.000 0.519 268 K N 0.824 121.272 120.400 0.080 0.000 2.511 268 K HA 0.127 4.443 4.320 -0.006 0.000 0.280 268 K C 1.294 177.957 176.600 0.105 0.000 1.008 268 K CA 1.142 57.493 56.287 0.107 0.000 1.050 268 K CB 0.371 32.916 32.500 0.075 0.000 0.889 268 K HN 0.266 nan 8.250 nan 0.000 0.484 269 G N 3.744 112.647 108.800 0.172 0.000 2.284 269 G HA2 -0.258 3.698 3.960 -0.006 0.000 0.247 269 G HA3 -0.258 3.698 3.960 -0.006 0.000 0.247 269 G C 0.646 175.563 174.900 0.030 0.000 1.012 269 G CA 0.328 45.426 45.100 -0.003 0.000 0.618 269 G HN 0.538 nan 8.290 nan 0.000 0.521 270 I N -0.444 120.221 120.570 0.157 0.000 2.726 270 I HA 0.390 4.556 4.170 -0.006 0.000 0.243 270 I C 1.084 177.357 176.117 0.261 0.000 1.082 270 I CA 0.422 61.811 61.300 0.149 0.000 1.447 270 I CB -0.840 37.205 38.000 0.076 0.000 1.250 270 I HN 0.250 nan 8.210 nan 0.000 0.453 271 L N 1.623 122.981 121.223 0.225 0.000 2.272 271 L HA 0.690 5.026 4.340 -0.006 0.000 0.289 271 L C 0.156 177.118 176.870 0.154 0.000 1.032 271 L CA -0.069 54.879 54.840 0.180 0.000 0.810 271 L CB 0.953 43.083 42.059 0.118 0.000 1.205 271 L HN 0.127 nan 8.230 nan 0.000 0.422 272 G N 3.392 112.201 108.800 0.015 0.000 2.511 272 G HA2 0.440 4.396 3.960 -0.006 0.000 0.316 272 G HA3 0.440 4.396 3.960 -0.006 0.000 0.316 272 G C -2.023 172.957 174.900 0.134 0.000 1.210 272 G CA -0.340 44.653 45.100 -0.179 0.000 0.969 272 G HN 0.625 nan 8.290 nan 0.000 0.492 273 Y N -0.647 119.671 120.300 0.030 0.000 2.441 273 Y HA 0.600 5.147 4.550 -0.006 0.000 0.334 273 Y C -0.510 175.478 175.900 0.147 0.000 1.061 273 Y CA -0.661 57.528 58.100 0.148 0.000 1.032 273 Y CB 2.428 40.953 38.460 0.108 0.000 1.266 273 Y HN 0.797 nan 8.280 nan 0.000 0.441 274 T N 4.006 118.307 114.554 -0.422 0.000 2.894 274 T HA 0.384 4.730 4.350 -0.006 0.000 0.309 274 T C -0.576 173.900 174.700 -0.373 0.000 1.208 274 T CA -0.432 61.523 62.100 -0.241 0.000 1.016 274 T CB 1.658 70.529 68.868 0.004 0.000 1.192 274 T HN 0.849 nan 8.240 nan 0.000 0.491 275 E N 1.004 121.112 120.200 -0.153 0.000 2.601 275 E HA 0.167 4.514 4.350 -0.006 0.000 0.219 275 E C -0.655 175.935 176.600 -0.017 0.000 0.964 275 E CA -0.421 55.937 56.400 -0.070 0.000 1.050 275 E CB 0.589 30.309 29.700 0.035 0.000 1.068 275 E HN 0.540 nan 8.360 nan 0.000 0.496 276 D N 1.740 122.127 120.400 -0.022 0.000 2.360 276 D HA 0.025 4.661 4.640 -0.006 0.000 0.242 276 D C 0.530 176.819 176.300 -0.017 0.000 1.184 276 D CA 0.165 54.151 54.000 -0.022 0.000 0.930 276 D CB 0.654 41.426 40.800 -0.047 0.000 1.161 276 D HN -0.140 nan 8.370 nan 0.000 0.447 277 Q N 0.887 120.671 119.800 -0.026 0.000 3.184 277 Q HA 0.141 4.477 4.340 -0.006 0.000 0.288 277 Q C -0.134 175.838 176.000 -0.047 0.000 1.412 277 Q CA -0.211 55.581 55.803 -0.019 0.000 0.991 277 Q CB -0.660 28.065 28.738 -0.021 0.000 1.688 277 Q HN 0.282 nan 8.270 nan 0.000 0.554 278 V N -1.254 118.631 119.914 -0.048 0.000 2.953 278 V HA 0.677 4.793 4.120 -0.006 0.000 0.304 278 V C 0.534 176.538 176.094 -0.150 0.000 1.073 278 V CA -0.804 61.405 62.300 -0.152 0.000 1.064 278 V CB 1.329 33.029 31.823 -0.206 0.000 1.047 278 V HN 0.195 nan 8.190 nan 0.000 0.478 279 V N -0.063 119.666 119.914 -0.308 0.000 3.141 279 V HA 0.629 4.745 4.120 -0.006 0.000 0.312 279 V C 1.333 177.066 176.094 -0.601 0.000 1.157 279 V CA 0.039 62.150 62.300 -0.315 0.000 1.041 279 V CB 0.897 32.631 31.823 -0.148 0.000 1.071 279 V HN 1.331 nan 8.190 nan 0.000 0.441 280 S N -0.231 115.132 115.700 -0.560 0.000 2.381 280 S HA -0.269 4.197 4.470 -0.006 0.000 0.230 280 S C 1.682 176.153 174.600 -0.215 0.000 1.052 280 S CA 2.161 60.115 58.200 -0.409 0.000 1.068 280 S CB -1.433 61.775 63.200 0.013 0.000 0.918 280 S HN 0.986 nan 8.310 nan 0.000 0.448 281 C N 2.220 121.403 119.300 -0.195 0.000 2.409 281 C HA -0.022 4.434 4.460 -0.006 0.000 0.284 281 C C 2.169 177.008 174.990 -0.251 0.000 1.354 281 C CA 0.622 59.534 59.018 -0.176 0.000 1.787 281 C CB -1.517 26.133 27.740 -0.149 0.000 1.900 281 C HN 0.573 nan 8.230 nan 0.000 0.520 282 D N -0.105 120.055 120.400 -0.400 0.000 2.378 282 D HA -0.035 4.601 4.640 -0.006 0.000 0.222 282 D C 0.935 176.755 176.300 -0.800 0.000 0.980 282 D CA 0.984 54.627 54.000 -0.596 0.000 0.907 282 D CB -0.137 40.212 40.800 -0.753 0.000 0.899 282 D HN 0.491 nan 8.370 nan 0.000 0.527 283 F N 0.099 119.910 119.950 -0.232 0.000 2.683 283 F HA 0.199 4.723 4.527 -0.006 0.000 0.306 283 F C 0.553 176.313 175.800 -0.066 0.000 1.102 283 F CA -0.752 57.174 58.000 -0.123 0.000 1.244 283 F CB -0.352 38.582 39.000 -0.111 0.000 1.029 283 F HN -0.325 nan 8.300 nan 0.000 0.545 284 N N 0.411 119.095 118.700 -0.027 0.000 2.440 284 N HA 0.076 4.812 4.740 -0.006 0.000 0.265 284 N C 0.658 176.108 175.510 -0.099 0.000 1.239 284 N CA 0.569 53.583 53.050 -0.059 0.000 0.909 284 N CB 0.266 38.671 38.487 -0.136 0.000 1.066 284 N HN 0.076 nan 8.380 nan 0.000 0.474 285 S N 0.089 115.713 115.700 -0.127 0.000 3.361 285 S HA -0.189 4.277 4.470 -0.006 0.000 0.288 285 S C -0.362 174.171 174.600 -0.112 0.000 1.269 285 S CA 0.584 58.439 58.200 -0.575 0.000 0.976 285 S CB -1.191 61.611 63.200 -0.663 0.000 1.162 285 S HN 0.788 nan 8.310 nan 0.000 0.643 286 D N 2.065 122.550 120.400 0.142 0.000 2.312 286 D HA 0.264 4.900 4.640 -0.006 0.000 0.252 286 D C 1.374 177.896 176.300 0.369 0.000 1.150 286 D CA 0.753 54.919 54.000 0.277 0.000 0.870 286 D CB 1.230 42.267 40.800 0.395 0.000 1.153 286 D HN 0.399 nan 8.370 nan 0.000 0.457 287 T N 0.554 115.277 114.554 0.281 0.000 3.148 287 T HA -0.010 4.336 4.350 -0.006 0.000 0.253 287 T C 1.028 175.766 174.700 0.063 0.000 1.134 287 T CA 0.131 62.334 62.100 0.171 0.000 1.051 287 T CB -0.182 68.712 68.868 0.043 0.000 0.959 287 T HN 0.383 nan 8.240 nan 0.000 0.525 288 H N 1.176 120.364 119.070 0.197 0.000 2.679 288 H HA 0.260 4.812 4.556 -0.007 0.000 0.369 288 H C 0.937 176.369 175.328 0.174 0.000 1.178 288 H CA 0.080 56.229 56.048 0.168 0.000 1.419 288 H CB 1.315 31.192 29.762 0.192 0.000 1.458 288 H HN 0.203 nan 8.280 nan 0.000 0.605 289 S N 0.538 116.391 115.700 0.255 0.000 2.458 289 S HA -0.014 4.452 4.470 -0.006 0.000 0.223 289 S C 0.743 175.451 174.600 0.180 0.000 1.019 289 S CA 0.313 58.630 58.200 0.195 0.000 0.937 289 S CB 0.342 63.615 63.200 0.120 0.000 0.788 289 S HN 0.606 nan 8.310 nan 0.000 0.511 290 S N 0.454 116.269 115.700 0.193 0.000 2.563 290 S HA 0.448 4.914 4.470 -0.006 0.000 0.279 290 S C -1.518 173.159 174.600 0.129 0.000 1.155 290 S CA -0.549 57.728 58.200 0.128 0.000 0.928 290 S CB 1.574 64.809 63.200 0.058 0.000 1.107 290 S HN -0.001 nan 8.310 nan 0.000 0.462 291 T N 4.786 119.384 114.554 0.073 0.000 2.892 291 T HA 0.361 4.707 4.350 -0.006 0.000 0.311 291 T C -0.687 174.074 174.700 0.101 0.000 1.033 291 T CA -0.266 61.867 62.100 0.054 0.000 0.991 291 T CB 0.155 69.012 68.868 -0.018 0.000 0.981 291 T HN 0.545 nan 8.240 nan 0.000 0.457 292 F N 3.819 123.782 119.950 0.022 0.000 2.578 292 F HA 0.171 4.695 4.527 -0.006 0.000 0.381 292 F C 0.601 176.388 175.800 -0.021 0.000 1.069 292 F CA -0.285 57.723 58.000 0.013 0.000 1.231 292 F CB 0.438 39.491 39.000 0.088 0.000 1.086 292 F HN 0.386 nan 8.300 nan 0.000 0.564 293 D N 5.892 125.946 120.400 -0.575 0.000 2.473 293 D HA 0.307 4.944 4.640 -0.006 0.000 0.226 293 D C 0.731 176.651 176.300 -0.633 0.000 1.089 293 D CA 0.194 53.992 54.000 -0.337 0.000 0.883 293 D CB 1.350 42.135 40.800 -0.025 0.000 1.029 293 D HN 0.718 nan 8.370 nan 0.000 0.517 294 A N 3.258 125.802 122.820 -0.460 0.000 1.873 294 A HA -0.108 4.208 4.320 -0.006 0.000 0.218 294 A C 2.021 179.642 177.584 0.060 0.000 1.193 294 A CA 1.915 53.891 52.037 -0.102 0.000 0.629 294 A CB -0.918 18.128 19.000 0.077 0.000 0.826 294 A HN 0.581 nan 8.150 nan 0.000 0.447 295 G N -1.182 107.622 108.800 0.006 0.000 2.471 295 G HA2 0.098 4.054 3.960 -0.006 0.000 0.219 295 G HA3 0.098 4.054 3.960 -0.006 0.000 0.219 295 G C 1.536 176.415 174.900 -0.035 0.000 1.125 295 G CA 1.295 46.401 45.100 0.011 0.000 0.775 295 G HN 0.829 nan 8.290 nan 0.000 0.548 296 A N 0.448 123.234 122.820 -0.057 0.000 1.970 296 A HA 0.457 4.773 4.320 -0.006 0.000 0.216 296 A C 1.787 179.298 177.584 -0.121 0.000 1.170 296 A CA 1.071 53.066 52.037 -0.070 0.000 0.645 296 A CB -0.526 18.443 19.000 -0.051 0.000 0.816 296 A HN 0.532 nan 8.150 nan 0.000 0.447 297 G N -1.051 107.673 108.800 -0.126 0.000 2.651 297 G HA2 0.463 4.419 3.960 -0.006 0.000 0.260 297 G HA3 0.463 4.419 3.960 -0.006 0.000 0.260 297 G C -0.482 174.265 174.900 -0.255 0.000 1.216 297 G CA -0.034 45.008 45.100 -0.098 0.000 0.913 297 G HN 0.593 nan 8.290 nan 0.000 0.535 298 I N -0.939 119.487 120.570 -0.241 0.000 2.842 298 I HA 0.618 4.784 4.170 -0.006 0.000 0.297 298 I C -0.667 175.322 176.117 -0.214 0.000 1.380 298 I CA -1.008 60.087 61.300 -0.341 0.000 1.018 298 I CB 2.051 39.922 38.000 -0.216 0.000 1.311 298 I HN 0.749 nan 8.210 nan 0.000 0.439 299 A N 5.332 128.027 122.820 -0.208 0.000 2.337 299 A HA 0.589 4.905 4.320 -0.006 0.000 0.329 299 A C -0.290 177.270 177.584 -0.040 0.000 1.146 299 A CA -0.533 51.465 52.037 -0.065 0.000 0.800 299 A CB 1.646 20.666 19.000 0.034 0.000 1.220 299 A HN 0.815 nan 8.150 nan 0.000 0.472 300 L N 1.703 122.938 121.223 0.019 0.000 2.200 300 L HA 0.252 4.588 4.340 -0.006 0.000 0.200 300 L C 0.716 177.645 176.870 0.098 0.000 1.072 300 L CA 1.644 56.535 54.840 0.085 0.000 0.787 300 L CB -0.340 41.856 42.059 0.227 0.000 0.957 300 L HN 0.927 nan 8.230 nan 0.000 0.459 301 N N -3.197 115.580 118.700 0.128 0.000 3.039 301 N HA 0.072 4.809 4.740 -0.006 0.000 0.257 301 N C -0.704 174.851 175.510 0.076 0.000 1.497 301 N CA -0.397 52.717 53.050 0.106 0.000 0.861 301 N CB 0.283 38.852 38.487 0.137 0.000 1.479 301 N HN -0.238 nan 8.380 nan 0.000 0.547 302 D N -0.533 119.879 120.400 0.020 0.000 2.384 302 D HA -0.095 4.542 4.640 -0.006 0.000 0.222 302 D C 0.463 176.578 176.300 -0.309 0.000 0.976 302 D CA 1.268 55.181 54.000 -0.144 0.000 0.915 302 D CB -0.136 40.541 40.800 -0.204 0.000 0.896 302 D HN 0.433 nan 8.370 nan 0.000 0.523 303 H N -2.204 116.914 119.070 0.080 0.000 3.058 303 H HA 0.124 4.676 4.556 -0.006 0.000 0.266 303 H C -0.427 175.035 175.328 0.224 0.000 1.135 303 H CA -0.208 55.904 56.048 0.106 0.000 1.174 303 H CB 0.992 30.804 29.762 0.082 0.000 1.581 303 H HN -0.018 nan 8.280 nan 0.000 0.553 304 F N 3.022 123.028 119.950 0.094 0.000 2.553 304 F HA 0.394 4.917 4.527 -0.006 0.000 0.335 304 F C -0.551 175.279 175.800 0.051 0.000 1.148 304 F CA -1.391 56.652 58.000 0.071 0.000 0.963 304 F CB 0.864 39.903 39.000 0.065 0.000 1.217 304 F HN -0.191 nan 8.300 nan 0.000 0.441 305 V N 2.570 122.390 119.914 -0.157 0.000 3.007 305 V HA 0.642 4.758 4.120 -0.006 0.000 0.311 305 V C -1.362 174.610 176.094 -0.203 0.000 1.120 305 V CA -1.130 61.086 62.300 -0.140 0.000 0.980 305 V CB 2.010 33.851 31.823 0.030 0.000 1.033 305 V HN 0.713 nan 8.190 nan 0.000 0.429 306 K N 3.193 123.513 120.400 -0.135 0.000 2.367 306 K HA 0.698 5.014 4.320 -0.006 0.000 0.263 306 K C -1.489 175.112 176.600 0.001 0.000 1.000 306 K CA -0.657 55.562 56.287 -0.113 0.000 0.891 306 K CB 1.241 33.651 32.500 -0.150 0.000 1.117 306 K HN 0.849 nan 8.250 nan 0.000 0.443 307 L N 5.464 126.706 121.223 0.032 0.000 2.317 307 L HA 0.503 4.839 4.340 -0.006 0.000 0.281 307 L C -0.369 176.473 176.870 -0.046 0.000 1.024 307 L CA -1.179 53.719 54.840 0.098 0.000 0.810 307 L CB 1.413 43.625 42.059 0.255 0.000 1.240 307 L HN 0.490 nan 8.230 nan 0.000 0.427 308 I N 2.029 122.480 120.570 -0.198 0.000 2.378 308 I HA 0.408 4.574 4.170 -0.006 0.000 0.291 308 I C -0.039 175.847 176.117 -0.385 0.000 0.992 308 I CA -0.123 60.984 61.300 -0.321 0.000 1.154 308 I CB 1.559 39.332 38.000 -0.378 0.000 1.315 308 I HN 0.516 nan 8.210 nan 0.000 0.448 309 S N 5.831 121.324 115.700 -0.345 0.000 2.571 309 S HA 0.599 5.066 4.470 -0.006 0.000 0.284 309 S C -1.438 172.985 174.600 -0.295 0.000 1.128 309 S CA -0.510 57.545 58.200 -0.240 0.000 0.970 309 S CB 0.811 63.995 63.200 -0.027 0.000 1.039 309 S HN 0.400 nan 8.310 nan 0.000 0.485 310 W N 3.981 125.131 121.300 -0.249 0.000 2.375 310 W HA 0.623 5.280 4.660 -0.006 0.000 0.336 310 W C -0.476 176.001 176.519 -0.070 0.000 1.160 310 W CA -0.315 56.830 57.345 -0.333 0.000 1.266 310 W CB 0.738 29.516 29.460 -1.136 0.000 1.195 310 W HN 0.658 nan 8.180 nan 0.000 0.599 311 Y N -0.448 119.893 120.300 0.067 0.000 2.436 311 Y HA 0.237 4.784 4.550 -0.005 0.000 0.327 311 Y C -1.085 174.904 175.900 0.149 0.000 1.138 311 Y CA -2.335 55.825 58.100 0.101 0.000 1.042 311 Y CB 0.540 39.054 38.460 0.091 0.000 1.302 311 Y HN 0.385 nan 8.280 nan 0.000 0.439 312 D N 4.575 125.114 120.400 0.233 0.000 2.383 312 D HA 0.009 4.645 4.640 -0.006 0.000 0.245 312 D C 0.691 177.100 176.300 0.182 0.000 1.263 312 D CA 0.195 54.299 54.000 0.174 0.000 0.936 312 D CB 0.479 41.454 40.800 0.292 0.000 1.053 312 D HN 0.844 nan 8.370 nan 0.000 0.507 313 N N 3.446 122.125 118.700 -0.035 0.000 2.334 313 N HA -0.222 4.514 4.740 -0.006 0.000 0.187 313 N C 0.768 176.402 175.510 0.207 0.000 1.016 313 N CA 1.113 54.210 53.050 0.078 0.000 0.879 313 N CB 0.067 38.468 38.487 -0.143 0.000 0.965 313 N HN 0.586 nan 8.380 nan 0.000 0.438 314 E N -0.283 120.054 120.200 0.229 0.000 2.065 314 E HA 0.041 4.387 4.350 -0.006 0.000 0.191 314 E C 1.459 178.228 176.600 0.282 0.000 0.960 314 E CA 0.264 56.828 56.400 0.273 0.000 0.824 314 E CB -0.235 29.677 29.700 0.354 0.000 0.793 314 E HN 0.124 nan 8.360 nan 0.000 0.459 315 F N 1.666 121.664 119.950 0.081 0.000 2.113 315 F HA -0.055 4.469 4.527 -0.005 0.000 0.297 315 F C 2.294 178.136 175.800 0.070 0.000 1.103 315 F CA 1.679 59.674 58.000 -0.008 0.000 1.248 315 F CB -0.757 38.220 39.000 -0.038 0.000 0.999 315 F HN 0.041 nan 8.300 nan 0.000 0.475 316 G N -1.409 107.571 108.800 0.299 0.000 2.480 316 G HA2 -0.372 3.584 3.960 -0.006 0.000 0.216 316 G HA3 -0.372 3.584 3.960 -0.006 0.000 0.216 316 G C 1.634 176.623 174.900 0.148 0.000 1.200 316 G CA 1.061 46.294 45.100 0.222 0.000 0.782 316 G HN 0.418 nan 8.290 nan 0.000 0.554 317 Y N 2.015 122.376 120.300 0.103 0.000 2.128 317 Y HA -0.180 4.366 4.550 -0.007 0.000 0.284 317 Y C 3.183 179.081 175.900 -0.003 0.000 1.154 317 Y CA 1.899 60.038 58.100 0.065 0.000 1.149 317 Y CB -0.342 38.180 38.460 0.103 0.000 0.976 317 Y HN 0.230 nan 8.280 nan 0.000 0.505 318 S N 0.380 116.074 115.700 -0.011 0.000 2.383 318 S HA -0.203 4.263 4.470 -0.006 0.000 0.229 318 S C 1.763 176.220 174.600 -0.239 0.000 1.030 318 S CA 1.347 59.459 58.200 -0.145 0.000 1.002 318 S CB -0.372 62.736 63.200 -0.152 0.000 0.829 318 S HN 0.576 nan 8.310 nan 0.000 0.467 319 N N 0.643 119.198 118.700 -0.242 0.000 2.270 319 N HA 0.035 4.771 4.740 -0.006 0.000 0.181 319 N C 1.684 177.074 175.510 -0.199 0.000 1.016 319 N CA 0.522 53.439 53.050 -0.222 0.000 0.870 319 N CB -0.027 38.338 38.487 -0.202 0.000 0.979 319 N HN 0.212 nan 8.380 nan 0.000 0.431 320 R N 0.859 121.226 120.500 -0.222 0.000 2.115 320 R HA 0.029 4.365 4.340 -0.006 0.000 0.230 320 R C 2.171 178.296 176.300 -0.291 0.000 1.111 320 R CA 0.367 56.325 56.100 -0.236 0.000 0.976 320 R CB -0.954 29.214 30.300 -0.221 0.000 0.870 320 R HN 0.091 nan 8.270 nan 0.000 0.445 321 V N 0.562 120.251 119.914 -0.376 0.000 2.343 321 V HA -0.183 3.933 4.120 -0.006 0.000 0.247 321 V C 2.490 178.460 176.094 -0.208 0.000 1.051 321 V CA 1.430 63.541 62.300 -0.313 0.000 1.036 321 V CB -0.396 31.249 31.823 -0.297 0.000 0.654 321 V HN 0.011 nan 8.190 nan 0.000 0.451 322 V N 0.028 119.833 119.914 -0.183 0.000 2.358 322 V HA -0.209 3.907 4.120 -0.006 0.000 0.246 322 V C 2.248 178.262 176.094 -0.133 0.000 1.047 322 V CA 2.047 64.265 62.300 -0.136 0.000 1.035 322 V CB -0.620 31.130 31.823 -0.122 0.000 0.658 322 V HN 0.554 nan 8.190 nan 0.000 0.452 323 D N -0.126 120.183 120.400 -0.152 0.000 2.178 323 D HA -0.136 4.501 4.640 -0.006 0.000 0.201 323 D C 1.944 178.146 176.300 -0.162 0.000 0.980 323 D CA 0.990 54.901 54.000 -0.148 0.000 0.842 323 D CB -0.170 40.528 40.800 -0.169 0.000 0.948 323 D HN 0.341 nan 8.370 nan 0.000 0.472 324 L N 0.366 121.473 121.223 -0.193 0.000 2.056 324 L HA -0.073 4.263 4.340 -0.006 0.000 0.207 324 L C 2.202 178.928 176.870 -0.240 0.000 1.078 324 L CA 1.486 56.196 54.840 -0.217 0.000 0.749 324 L CB -0.466 41.462 42.059 -0.219 0.000 0.901 324 L HN -0.051 nan 8.230 nan 0.000 0.433 325 M N -1.904 117.566 119.600 -0.217 0.000 2.159 325 M HA -0.185 4.292 4.480 -0.006 0.000 0.263 325 M C 2.095 178.348 176.300 -0.079 0.000 1.063 325 M CA 1.411 56.584 55.300 -0.211 0.000 1.110 325 M CB -0.385 32.170 32.600 -0.076 0.000 1.374 325 M HN 0.160 nan 8.290 nan 0.000 0.411 326 V N -0.422 119.457 119.914 -0.057 0.000 2.343 326 V HA -0.296 3.820 4.120 -0.006 0.000 0.247 326 V C 2.279 178.357 176.094 -0.028 0.000 1.051 326 V CA 2.377 64.663 62.300 -0.023 0.000 1.036 326 V CB -0.988 30.814 31.823 -0.035 0.000 0.654 326 V HN 0.497 nan 8.190 nan 0.000 0.451 327 H N -0.232 118.752 119.070 -0.143 0.000 2.353 327 H HA -0.149 4.403 4.556 -0.006 0.000 0.300 327 H C 2.199 177.425 175.328 -0.171 0.000 1.090 327 H CA 2.221 58.191 56.048 -0.130 0.000 1.327 327 H CB -0.180 29.497 29.762 -0.142 0.000 1.383 327 H HN 0.303 nan 8.280 nan 0.000 0.508 328 M N -0.223 119.135 119.600 -0.403 0.000 2.080 328 M HA -0.155 4.321 4.480 -0.006 0.000 0.260 328 M C 2.673 178.882 176.300 -0.152 0.000 1.068 328 M CA 1.637 56.608 55.300 -0.549 0.000 1.109 328 M CB -0.347 31.758 32.600 -0.825 0.000 1.342 328 M HN 0.478 nan 8.290 nan 0.000 0.405 329 A N 0.394 123.231 122.820 0.029 0.000 1.940 329 A HA -0.182 4.134 4.320 -0.006 0.000 0.219 329 A C 2.228 179.820 177.584 0.013 0.000 1.176 329 A CA 2.203 54.329 52.037 0.149 0.000 0.631 329 A CB -0.992 18.092 19.000 0.139 0.000 0.814 329 A HN 0.623 nan 8.150 nan 0.000 0.446 330 S N -1.345 114.317 115.700 -0.063 0.000 2.515 330 S HA 0.001 4.467 4.470 -0.006 0.000 0.231 330 S C 1.426 175.975 174.600 -0.086 0.000 0.987 330 S CA 1.012 59.168 58.200 -0.072 0.000 0.936 330 S CB -0.024 63.129 63.200 -0.079 0.000 0.766 330 S HN 0.416 nan 8.310 nan 0.000 0.528 331 K N 0.848 121.189 120.400 -0.097 0.000 2.353 331 K HA 0.309 4.625 4.320 -0.006 0.000 0.195 331 K C 0.499 177.109 176.600 0.016 0.000 1.031 331 K CA 0.079 56.339 56.287 -0.045 0.000 1.079 331 K CB 0.049 32.542 32.500 -0.012 0.000 0.857 331 K HN 0.483 nan 8.250 nan 0.000 0.535 332 E N 0.000 120.221 120.200 0.035 0.000 2.725 332 E HA 0.000 4.346 4.350 -0.006 0.000 0.291 332 E CA 0.000 56.428 56.400 0.047 0.000 0.976 332 E CB 0.000 29.734 29.700 0.057 0.000 0.812 332 E HN 0.000 nan 8.360 nan 0.000 0.440