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_O 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 0.000 175.964 176.094 -0.217 0.000 1.182 1 V CA 0.000 62.145 62.300 -0.259 0.000 1.235 1 V CB 0.000 31.596 31.823 -0.378 0.000 1.184 2 K N 1.832 122.096 120.400 -0.227 0.000 2.234 2 K HA 0.786 5.028 4.320 -0.130 0.000 0.277 2 K C -0.952 175.553 176.600 -0.160 0.000 1.038 2 K CA -0.529 55.666 56.287 -0.154 0.000 0.888 2 K CB 2.044 34.481 32.500 -0.104 0.000 1.091 2 K HN 0.474 nan 8.250 nan 0.000 0.467 3 V N 1.544 121.388 119.914 -0.117 0.000 2.715 3 V HA 0.586 4.628 4.120 -0.130 0.000 0.310 3 V C 0.362 176.407 176.094 -0.082 0.000 1.054 3 V CA -0.865 61.372 62.300 -0.104 0.000 0.928 3 V CB 2.023 33.793 31.823 -0.087 0.000 1.007 3 V HN 0.931 nan 8.190 nan 0.000 0.437 4 G N 0.946 109.626 108.800 -0.200 0.000 2.448 4 G HA2 0.629 4.511 3.960 -0.130 0.000 0.324 4 G HA3 0.629 4.511 3.960 -0.130 0.000 0.324 4 G C -1.541 173.179 174.900 -0.299 0.000 1.203 4 G CA -0.640 44.325 45.100 -0.226 0.000 0.954 4 G HN 0.783 nan 8.290 nan 0.000 0.480 5 V N 1.491 121.418 119.914 0.021 0.000 2.483 5 V HA 0.630 4.673 4.120 -0.130 0.000 0.297 5 V C -1.175 175.105 176.094 0.311 0.000 1.027 5 V CA -1.137 61.212 62.300 0.081 0.000 0.855 5 V CB 1.713 33.627 31.823 0.152 0.000 0.995 5 V HN 0.684 nan 8.190 nan 0.000 0.424 6 N N 4.844 123.699 118.700 0.258 0.000 2.426 6 N HA 0.743 5.405 4.740 -0.130 0.000 0.257 6 N C -0.218 175.489 175.510 0.328 0.000 1.002 6 N CA 1.133 54.427 53.050 0.407 0.000 0.942 6 N CB 1.336 40.116 38.487 0.488 0.000 1.112 6 N HN 1.488 nan 8.380 nan 0.000 0.499 7 G N 2.604 111.601 108.800 0.328 0.000 3.355 7 G HA2 -0.157 3.726 3.960 -0.130 0.000 0.686 7 G HA3 -0.157 3.726 3.960 -0.130 0.000 0.686 7 G C -0.883 174.235 174.900 0.365 0.000 1.097 7 G CA -0.816 44.467 45.100 0.304 0.000 0.881 7 G HN 0.463 nan 8.290 nan 0.000 0.550 8 F N 3.661 123.692 119.950 0.135 0.000 2.983 8 F HA 0.531 4.981 4.527 -0.127 0.000 0.307 8 F C 1.253 177.115 175.800 0.102 0.000 1.218 8 F CA -0.114 57.953 58.000 0.111 0.000 1.323 8 F CB 0.142 39.192 39.000 0.083 0.000 0.989 8 F HN 0.738 nan 8.300 nan 0.000 0.509 9 G N 0.441 109.300 108.800 0.098 0.000 2.509 9 G HA2 0.146 4.028 3.960 -0.130 0.000 0.269 9 G HA3 0.146 4.028 3.960 -0.130 0.000 0.269 9 G C 1.093 175.972 174.900 -0.034 0.000 1.416 9 G CA -0.371 44.755 45.100 0.043 0.000 1.052 9 G HN 0.075 nan 8.290 nan 0.000 0.542 10 R N -0.802 119.706 120.500 0.014 0.000 2.094 10 R HA -0.116 4.146 4.340 -0.130 0.000 0.239 10 R C 2.481 178.798 176.300 0.029 0.000 1.137 10 R CA 1.033 57.147 56.100 0.023 0.000 0.943 10 R CB -1.011 29.333 30.300 0.073 0.000 0.850 10 R HN 0.437 nan 8.270 nan 0.000 0.433 11 I N 0.015 120.627 120.570 0.070 0.000 2.179 11 I HA -0.140 3.952 4.170 -0.130 0.000 0.242 11 I C 2.481 178.636 176.117 0.062 0.000 1.088 11 I CA 1.687 63.047 61.300 0.101 0.000 1.357 11 I CB -1.930 36.163 38.000 0.156 0.000 1.051 11 I HN 0.239 nan 8.210 nan 0.000 0.409 12 G N 0.916 109.752 108.800 0.061 0.000 2.440 12 G HA2 -0.239 3.643 3.960 -0.130 0.000 0.218 12 G HA3 -0.239 3.643 3.960 -0.130 0.000 0.218 12 G C 1.896 176.786 174.900 -0.016 0.000 1.154 12 G CA 0.406 45.558 45.100 0.087 0.000 0.767 12 G HN 0.331 nan 8.290 nan 0.000 0.552 13 R N -0.281 120.061 120.500 -0.264 0.000 2.073 13 R HA 0.142 4.404 4.340 -0.130 0.000 0.229 13 R C 2.616 178.885 176.300 -0.052 0.000 1.120 13 R CA 0.717 56.589 56.100 -0.379 0.000 0.967 13 R CB -0.456 29.503 30.300 -0.567 0.000 0.862 13 R HN 0.333 nan 8.270 nan 0.000 0.436 14 L N 0.342 121.531 121.223 -0.056 0.000 2.156 14 L HA -0.099 4.163 4.340 -0.130 0.000 0.208 14 L C 2.371 179.193 176.870 -0.081 0.000 1.095 14 L CA 0.621 55.420 54.840 -0.068 0.000 0.770 14 L CB -0.286 41.736 42.059 -0.062 0.000 0.914 14 L HN 0.003 nan 8.230 nan 0.000 0.439 15 V N -0.408 119.489 119.914 -0.028 0.000 2.358 15 V HA -0.265 3.777 4.120 -0.130 0.000 0.246 15 V C 2.561 178.668 176.094 0.022 0.000 1.047 15 V CA 2.315 64.592 62.300 -0.038 0.000 1.035 15 V CB -0.597 31.219 31.823 -0.012 0.000 0.658 15 V HN 0.460 nan 8.190 nan 0.000 0.452 16 T N -0.396 114.234 114.554 0.126 0.000 2.746 16 T HA -0.247 4.025 4.350 -0.130 0.000 0.267 16 T C 2.035 176.973 174.700 0.396 0.000 1.039 16 T CA 1.876 64.125 62.100 0.248 0.000 1.142 16 T CB -0.265 68.819 68.868 0.359 0.000 0.866 16 T HN 0.400 nan 8.240 nan 0.000 0.444 17 R N 0.883 121.612 120.500 0.381 0.000 2.081 17 R HA -0.030 4.232 4.340 -0.130 0.000 0.235 17 R C 2.602 179.047 176.300 0.242 0.000 1.131 17 R CA 1.413 57.738 56.100 0.375 0.000 0.960 17 R CB -0.452 29.917 30.300 0.114 0.000 0.856 17 R HN 0.366 nan 8.270 nan 0.000 0.436 18 A N 0.799 123.620 122.820 0.001 0.000 1.902 18 A HA -0.104 4.138 4.320 -0.130 0.000 0.217 18 A C 2.378 179.947 177.584 -0.025 0.000 1.181 18 A CA 1.667 53.636 52.037 -0.113 0.000 0.623 18 A CB -0.825 18.020 19.000 -0.259 0.000 0.818 18 A HN 0.549 nan 8.150 nan 0.000 0.443 19 A N -1.368 121.434 122.820 -0.030 0.000 1.940 19 A HA -0.039 4.204 4.320 -0.130 0.000 0.219 19 A C 1.938 179.427 177.584 -0.158 0.000 1.176 19 A CA 1.694 53.649 52.037 -0.137 0.000 0.631 19 A CB -0.657 18.206 19.000 -0.228 0.000 0.814 19 A HN 0.477 nan 8.150 nan 0.000 0.446 20 F N 0.020 120.039 119.950 0.115 0.000 2.219 20 F HA -0.001 4.447 4.527 -0.131 0.000 0.294 20 F C 2.154 178.068 175.800 0.190 0.000 1.086 20 F CA 1.192 59.304 58.000 0.187 0.000 1.330 20 F CB -0.308 38.888 39.000 0.327 0.000 1.047 20 F HN 0.162 nan 8.300 nan 0.000 0.495 21 N N -0.341 118.577 118.700 0.363 0.000 2.244 21 N HA -0.125 4.537 4.740 -0.130 0.000 0.183 21 N C 1.935 177.525 175.510 0.133 0.000 1.016 21 N CA 1.552 54.747 53.050 0.241 0.000 0.866 21 N CB -0.493 38.126 38.487 0.218 0.000 0.980 21 N HN 0.292 nan 8.380 nan 0.000 0.430 22 S N -1.632 114.116 115.700 0.079 0.000 2.492 22 S HA 0.238 4.630 4.470 -0.130 0.000 0.218 22 S C 1.552 176.159 174.600 0.012 0.000 1.016 22 S CA 0.532 58.748 58.200 0.026 0.000 0.916 22 S CB 0.180 63.367 63.200 -0.021 0.000 0.791 22 S HN 0.329 nan 8.310 nan 0.000 0.513 23 G N 2.071 110.876 108.800 0.008 0.000 2.180 23 G HA2 -0.350 3.533 3.960 -0.130 0.000 0.263 23 G HA3 -0.350 3.533 3.960 -0.130 0.000 0.263 23 G C 0.789 175.651 174.900 -0.062 0.000 0.989 23 G CA 0.872 45.956 45.100 -0.026 0.000 0.692 23 G HN 0.579 nan 8.290 nan 0.000 0.526 24 K N -0.699 119.658 120.400 -0.070 0.000 2.148 24 K HA 0.236 4.478 4.320 -0.130 0.000 0.204 24 K C 1.436 177.980 176.600 -0.094 0.000 1.050 24 K CA 1.579 57.822 56.287 -0.073 0.000 0.942 24 K CB 0.037 32.494 32.500 -0.071 0.000 0.724 24 K HN 0.910 nan 8.250 nan 0.000 0.446 25 V N -2.025 117.810 119.914 -0.132 0.000 3.141 25 V HA 0.414 4.456 4.120 -0.130 0.000 0.312 25 V C -1.711 174.250 176.094 -0.221 0.000 1.157 25 V CA -1.258 60.954 62.300 -0.147 0.000 1.041 25 V CB 2.343 34.093 31.823 -0.122 0.000 1.071 25 V HN -0.087 nan 8.190 nan 0.000 0.441 26 D N 1.361 121.637 120.400 -0.207 0.000 2.462 26 D HA 0.436 4.998 4.640 -0.130 0.000 0.245 26 D C -0.551 175.626 176.300 -0.205 0.000 1.122 26 D CA -0.135 53.716 54.000 -0.248 0.000 0.864 26 D CB 2.043 42.748 40.800 -0.157 0.000 1.098 26 D HN 0.476 nan 8.370 nan 0.000 0.541 27 V N 2.350 122.102 119.914 -0.271 0.000 2.470 27 V HA 0.029 4.071 4.120 -0.130 0.000 0.276 27 V C 1.505 177.588 176.094 -0.019 0.000 1.040 27 V CA -0.084 62.149 62.300 -0.111 0.000 1.008 27 V CB 1.188 32.976 31.823 -0.057 0.000 0.990 27 V HN 0.528 nan 8.190 nan 0.000 0.477 28 V N 1.761 121.687 119.914 0.021 0.000 3.432 28 V HA 0.836 4.878 4.120 -0.130 0.000 0.298 28 V C 0.366 176.514 176.094 0.090 0.000 1.464 28 V CA 0.465 62.793 62.300 0.047 0.000 1.046 28 V CB 0.191 32.037 31.823 0.038 0.000 0.887 28 V HN 0.950 nan 8.190 nan 0.000 0.441 29 A N 0.368 123.282 122.820 0.157 0.000 2.577 29 A HA 0.859 5.101 4.320 -0.130 0.000 0.297 29 A C -1.396 176.385 177.584 0.328 0.000 1.060 29 A CA -0.434 51.752 52.037 0.248 0.000 0.697 29 A CB 1.556 20.888 19.000 0.553 0.000 1.281 29 A HN 0.322 nan 8.150 nan 0.000 0.402 30 I N 1.401 122.085 120.570 0.189 0.000 2.619 30 I HA 0.395 4.487 4.170 -0.130 0.000 0.292 30 I C -0.631 175.578 176.117 0.154 0.000 1.100 30 I CA -0.609 60.793 61.300 0.171 0.000 1.043 30 I CB 2.605 40.526 38.000 -0.131 0.000 1.239 30 I HN 0.739 nan 8.210 nan 0.000 0.420 31 N N 3.970 122.830 118.700 0.266 0.000 2.314 31 N HA 0.481 5.143 4.740 -0.130 0.000 0.294 31 N C -1.815 173.784 175.510 0.147 0.000 1.029 31 N CA -0.337 52.818 53.050 0.174 0.000 0.845 31 N CB 1.688 40.242 38.487 0.113 0.000 1.321 31 N HN 0.535 nan 8.380 nan 0.000 0.481 32 D N 3.460 123.897 120.400 0.061 0.000 2.484 32 D HA 0.164 4.726 4.640 -0.130 0.000 0.206 32 D C -2.323 173.943 176.300 -0.057 0.000 1.322 32 D CA -1.090 52.936 54.000 0.043 0.000 0.913 32 D CB 2.217 43.093 40.800 0.126 0.000 1.559 32 D HN 0.358 nan 8.370 nan 0.000 0.565 33 P HA -0.017 nan 4.420 nan 0.000 0.223 33 P C 1.086 178.227 177.300 -0.265 0.000 1.151 33 P CA 0.543 63.436 63.100 -0.344 0.000 0.787 33 P CB 0.153 31.509 31.700 -0.574 0.000 0.788 34 F N -0.463 119.565 119.950 0.130 0.000 2.678 34 F HA 0.293 4.740 4.527 -0.133 0.000 0.291 34 F C 1.516 177.428 175.800 0.185 0.000 1.123 34 F CA -0.372 57.714 58.000 0.143 0.000 1.395 34 F CB -0.363 38.723 39.000 0.143 0.000 1.121 34 F HN -0.263 nan 8.300 nan 0.000 0.592 35 I N 2.498 123.250 120.570 0.303 0.000 2.354 35 I HA 0.165 4.257 4.170 -0.130 0.000 0.286 35 I C -0.269 175.964 176.117 0.194 0.000 1.007 35 I CA -0.934 60.544 61.300 0.297 0.000 1.167 35 I CB 0.608 38.746 38.000 0.231 0.000 1.320 35 I HN 0.020 nan 8.210 nan 0.000 0.458 36 D N 5.948 126.491 120.400 0.238 0.000 2.383 36 D HA 0.017 4.579 4.640 -0.130 0.000 0.248 36 D C 1.132 177.487 176.300 0.091 0.000 1.170 36 D CA -0.594 53.488 54.000 0.136 0.000 0.977 36 D CB 1.534 42.422 40.800 0.148 0.000 1.120 36 D HN 0.321 nan 8.370 nan 0.000 0.481 37 L N 0.892 122.098 121.223 -0.028 0.000 1.991 37 L HA -0.288 3.974 4.340 -0.130 0.000 0.221 37 L C 2.334 179.141 176.870 -0.106 0.000 1.079 37 L CA 2.002 56.751 54.840 -0.152 0.000 0.778 37 L CB -1.155 40.730 42.059 -0.290 0.000 0.893 37 L HN 0.486 nan 8.230 nan 0.000 0.437 38 H N -2.127 117.005 119.070 0.103 0.000 2.421 38 H HA -0.178 4.300 4.556 -0.130 0.000 0.298 38 H C 2.092 177.586 175.328 0.276 0.000 1.087 38 H CA 1.837 57.972 56.048 0.146 0.000 1.330 38 H CB -0.334 29.491 29.762 0.105 0.000 1.388 38 H HN 0.455 nan 8.280 nan 0.000 0.526 39 Y N 1.205 121.642 120.300 0.228 0.000 2.263 39 Y HA -0.110 4.363 4.550 -0.129 0.000 0.292 39 Y C 2.491 178.586 175.900 0.326 0.000 1.130 39 Y CA 0.674 58.934 58.100 0.266 0.000 1.179 39 Y CB -0.356 38.235 38.460 0.219 0.000 0.998 39 Y HN 0.050 nan 8.280 nan 0.000 0.532 40 M N -1.507 118.252 119.600 0.265 0.000 2.117 40 M HA -0.230 4.172 4.480 -0.130 0.000 0.262 40 M C 2.065 178.541 176.300 0.294 0.000 1.065 40 M CA 1.619 57.045 55.300 0.209 0.000 1.114 40 M CB -0.646 31.875 32.600 -0.133 0.000 1.361 40 M HN 0.023 nan 8.290 nan 0.000 0.408 41 V N -0.301 119.747 119.914 0.223 0.000 2.252 41 V HA -0.320 3.722 4.120 -0.130 0.000 0.249 41 V C 2.179 178.464 176.094 0.319 0.000 1.056 41 V CA 2.296 64.732 62.300 0.226 0.000 1.022 41 V CB -1.001 30.946 31.823 0.207 0.000 0.641 41 V HN 0.431 nan 8.190 nan 0.000 0.445 42 Y N 0.274 120.747 120.300 0.289 0.000 2.097 42 Y HA -0.277 4.195 4.550 -0.130 0.000 0.282 42 Y C 2.497 178.584 175.900 0.311 0.000 1.152 42 Y CA 2.096 60.406 58.100 0.350 0.000 1.136 42 Y CB -0.324 38.395 38.460 0.433 0.000 0.975 42 Y HN 0.157 nan 8.280 nan 0.000 0.498 43 M N -1.551 118.148 119.600 0.165 0.000 2.213 43 M HA -0.159 4.243 4.480 -0.130 0.000 0.263 43 M C 1.987 178.280 176.300 -0.012 0.000 1.062 43 M CA 1.760 57.045 55.300 -0.025 0.000 1.105 43 M CB -0.458 32.121 32.600 -0.036 0.000 1.385 43 M HN 0.403 nan 8.290 nan 0.000 0.417 44 F N 0.787 120.727 119.950 -0.016 0.000 2.234 44 F HA -0.131 4.318 4.527 -0.131 0.000 0.296 44 F C 2.547 178.275 175.800 -0.119 0.000 1.089 44 F CA 1.404 59.352 58.000 -0.087 0.000 1.343 44 F CB -0.157 38.853 39.000 0.017 0.000 1.040 44 F HN 0.106 nan 8.300 nan 0.000 0.498 45 Q N -0.626 119.155 119.800 -0.032 0.000 2.049 45 Q HA -0.144 4.118 4.340 -0.130 0.000 0.198 45 Q C -0.411 175.369 176.000 -0.367 0.000 0.971 45 Q CA 1.179 56.866 55.803 -0.193 0.000 0.833 45 Q CB -0.190 28.395 28.738 -0.255 0.000 0.896 45 Q HN 0.382 nan 8.270 nan 0.000 0.434 46 Y N 0.909 121.105 120.300 -0.173 0.000 2.328 46 Y HA 0.357 4.828 4.550 -0.131 0.000 0.337 46 Y C -0.754 175.030 175.900 -0.192 0.000 1.008 46 Y CA -1.059 56.927 58.100 -0.191 0.000 1.129 46 Y CB 1.409 39.694 38.460 -0.292 0.000 1.185 46 Y HN 0.002 nan 8.280 nan 0.000 0.476 47 D N 1.416 121.838 120.400 0.036 0.000 2.686 47 D HA 0.192 4.754 4.640 -0.130 0.000 0.249 47 D C 0.094 176.395 176.300 0.002 0.000 1.260 47 D CA -0.080 53.921 54.000 0.002 0.000 0.910 47 D CB 1.915 42.722 40.800 0.011 0.000 1.323 47 D HN 0.550 nan 8.370 nan 0.000 0.561 48 S N 1.565 117.257 115.700 -0.013 0.000 2.359 48 S HA -0.180 4.212 4.470 -0.130 0.000 0.224 48 S C 1.892 176.437 174.600 -0.091 0.000 1.035 48 S CA 2.015 60.194 58.200 -0.034 0.000 1.018 48 S CB -0.024 63.161 63.200 -0.025 0.000 0.876 48 S HN 0.762 nan 8.310 nan 0.000 0.448 49 T N 0.303 114.761 114.554 -0.161 0.000 3.009 49 T HA -0.002 4.270 4.350 -0.130 0.000 0.258 49 T C 1.266 175.680 174.700 -0.476 0.000 1.063 49 T CA 0.571 62.474 62.100 -0.329 0.000 1.139 49 T CB -0.232 68.379 68.868 -0.429 0.000 0.890 49 T HN 0.461 nan 8.240 nan 0.000 0.471 50 H N 0.681 119.696 119.070 -0.092 0.000 2.586 50 H HA 0.439 4.915 4.556 -0.134 0.000 0.273 50 H C 1.482 176.729 175.328 -0.136 0.000 0.997 50 H CA 0.435 56.391 56.048 -0.154 0.000 1.177 50 H CB 0.135 29.823 29.762 -0.124 0.000 1.471 50 H HN 0.664 nan 8.280 nan 0.000 0.538 51 G N 1.544 110.327 108.800 -0.028 0.000 2.781 51 G HA2 -0.242 3.640 3.960 -0.130 0.000 0.683 51 G HA3 -0.242 3.640 3.960 -0.130 0.000 0.683 51 G C -0.384 174.511 174.900 -0.008 0.000 1.390 51 G CA -0.565 44.517 45.100 -0.031 0.000 0.850 51 G HN 0.294 nan 8.290 nan 0.000 0.557 52 K N -0.469 119.935 120.400 0.008 0.000 2.436 52 K HA 0.307 4.549 4.320 -0.130 0.000 0.275 52 K C 0.519 177.115 176.600 -0.007 0.000 0.999 52 K CA -0.477 55.807 56.287 -0.006 0.000 0.980 52 K CB 0.187 32.695 32.500 0.013 0.000 0.919 52 K HN 0.574 nan 8.250 nan 0.000 0.484 53 F N 4.226 124.068 119.950 -0.180 0.000 2.578 53 F HA -0.041 4.408 4.527 -0.130 0.000 0.376 53 F C 0.104 175.930 175.800 0.043 0.000 1.085 53 F CA 0.271 58.181 58.000 -0.149 0.000 1.260 53 F CB 0.188 39.023 39.000 -0.275 0.000 1.095 53 F HN 0.503 nan 8.300 nan 0.000 0.573 54 H N 5.328 123.879 119.070 -0.865 0.000 3.004 54 H HA 0.475 4.954 4.556 -0.129 0.000 0.267 54 H C 0.600 175.280 175.328 -1.080 0.000 1.165 54 H CA 0.204 55.834 56.048 -0.696 0.000 1.450 54 H CB -0.171 29.354 29.762 -0.396 0.000 1.488 54 H HN 0.951 nan 8.280 nan 0.000 0.478 55 G N 2.213 110.661 108.800 -0.587 0.000 2.291 55 G HA2 -0.102 3.780 3.960 -0.130 0.000 0.249 55 G HA3 -0.102 3.780 3.960 -0.130 0.000 0.249 55 G C -0.675 174.221 174.900 -0.006 0.000 1.340 55 G CA -0.362 44.542 45.100 -0.327 0.000 1.017 55 G HN 0.566 nan 8.290 nan 0.000 0.470 56 T N -2.416 112.251 114.554 0.188 0.000 2.887 56 T HA 0.760 5.032 4.350 -0.130 0.000 0.288 56 T C -0.882 173.949 174.700 0.220 0.000 1.021 56 T CA -0.486 61.718 62.100 0.173 0.000 1.000 56 T CB 2.060 70.971 68.868 0.071 0.000 1.034 56 T HN 1.547 nan 8.240 nan 0.000 0.467 57 V N 1.983 121.987 119.914 0.150 0.000 2.532 57 V HA 0.671 4.713 4.120 -0.130 0.000 0.294 57 V C -0.694 175.430 176.094 0.050 0.000 1.036 57 V CA -0.804 61.539 62.300 0.072 0.000 0.876 57 V CB 1.292 33.212 31.823 0.162 0.000 1.012 57 V HN 0.964 nan 8.190 nan 0.000 0.432 58 K N 2.282 122.683 120.400 0.002 0.000 2.509 58 K HA 0.906 5.148 4.320 -0.130 0.000 0.266 58 K C -0.666 175.922 176.600 -0.020 0.000 0.987 58 K CA -0.353 55.947 56.287 0.022 0.000 0.868 58 K CB 2.494 35.011 32.500 0.028 0.000 1.421 58 K HN 0.806 nan 8.250 nan 0.000 0.444 59 A N 1.751 124.571 122.820 0.001 0.000 2.280 59 A HA 0.474 4.716 4.320 -0.130 0.000 0.320 59 A C -1.104 176.463 177.584 -0.028 0.000 1.366 59 A CA -0.345 51.649 52.037 -0.071 0.000 0.938 59 A CB 0.078 18.975 19.000 -0.172 0.000 1.157 59 A HN 0.646 nan 8.150 nan 0.000 0.536 60 E N 1.838 122.007 120.200 -0.051 0.000 2.218 60 E HA 0.303 4.575 4.350 -0.130 0.000 0.263 60 E C -0.664 175.910 176.600 -0.043 0.000 0.879 60 E CA -0.801 55.583 56.400 -0.026 0.000 0.762 60 E CB 1.260 30.949 29.700 -0.018 0.000 1.166 60 E HN 0.736 nan 8.360 nan 0.000 0.415 61 N N 2.391 121.075 118.700 -0.028 0.000 2.738 61 N HA -0.235 4.427 4.740 -0.130 0.000 0.249 61 N C 0.588 176.062 175.510 -0.061 0.000 1.047 61 N CA 1.320 54.349 53.050 -0.034 0.000 0.707 61 N CB -0.989 37.480 38.487 -0.031 0.000 0.937 61 N HN 0.950 nan 8.380 nan 0.000 0.545 62 G N -1.243 107.512 108.800 -0.075 0.000 2.175 62 G HA2 -0.363 3.519 3.960 -0.130 0.000 0.265 62 G HA3 -0.363 3.519 3.960 -0.130 0.000 0.265 62 G C 0.079 174.887 174.900 -0.152 0.000 0.979 62 G CA 1.092 46.126 45.100 -0.110 0.000 0.663 62 G HN 0.629 nan 8.290 nan 0.000 0.533 63 K N -0.881 119.433 120.400 -0.143 0.000 2.328 63 K HA 0.672 4.914 4.320 -0.130 0.000 0.246 63 K C -0.761 175.739 176.600 -0.167 0.000 0.955 63 K CA -1.205 54.984 56.287 -0.163 0.000 0.817 63 K CB 2.159 34.580 32.500 -0.131 0.000 1.208 63 K HN 0.078 nan 8.250 nan 0.000 0.432 64 L N 2.706 123.814 121.223 -0.192 0.000 2.261 64 L HA 0.217 4.479 4.340 -0.130 0.000 0.289 64 L C -1.155 175.611 176.870 -0.174 0.000 1.059 64 L CA -0.222 54.495 54.840 -0.204 0.000 0.816 64 L CB 0.983 42.876 42.059 -0.277 0.000 1.191 64 L HN 0.273 nan 8.230 nan 0.000 0.431 65 V N 7.454 127.282 119.914 -0.143 0.000 2.318 65 V HA 0.385 4.427 4.120 -0.130 0.000 0.271 65 V C 0.294 176.288 176.094 -0.166 0.000 1.030 65 V CA -0.336 61.894 62.300 -0.117 0.000 0.844 65 V CB 0.779 32.563 31.823 -0.065 0.000 1.015 65 V HN 0.568 nan 8.190 nan 0.000 0.460 66 I N 4.852 125.262 120.570 -0.266 0.000 2.339 66 I HA 0.430 4.522 4.170 -0.130 0.000 0.290 66 I C 0.442 176.357 176.117 -0.337 0.000 0.994 66 I CA -0.580 60.445 61.300 -0.459 0.000 1.191 66 I CB 1.391 38.740 38.000 -1.085 0.000 1.343 66 I HN 0.601 nan 8.210 nan 0.000 0.458 67 N N 5.050 123.685 118.700 -0.110 0.000 2.708 67 N HA -0.218 4.444 4.740 -0.130 0.000 0.249 67 N C 0.882 176.411 175.510 0.033 0.000 1.097 67 N CA 1.390 54.446 53.050 0.010 0.000 0.710 67 N CB -0.990 37.541 38.487 0.074 0.000 1.032 67 N HN 1.149 nan 8.380 nan 0.000 0.551 68 G N -2.201 106.603 108.800 0.006 0.000 2.268 68 G HA2 -0.371 3.511 3.960 -0.130 0.000 0.240 68 G HA3 -0.371 3.511 3.960 -0.130 0.000 0.240 68 G C 0.063 174.982 174.900 0.032 0.000 1.010 68 G CA 0.682 45.795 45.100 0.022 0.000 0.618 68 G HN 0.450 nan 8.290 nan 0.000 0.516 69 K N 1.592 122.030 120.400 0.063 0.000 2.312 69 K HA 0.709 4.951 4.320 -0.130 0.000 0.287 69 K C 0.525 177.149 176.600 0.041 0.000 1.062 69 K CA 0.651 56.995 56.287 0.096 0.000 0.934 69 K CB 1.508 34.152 32.500 0.240 0.000 1.027 69 K HN 0.684 nan 8.250 nan 0.000 0.478 70 A N 4.180 127.008 122.820 0.014 0.000 2.363 70 A HA 0.496 4.739 4.320 -0.130 0.000 0.270 70 A C -0.347 177.222 177.584 -0.025 0.000 1.121 70 A CA -0.440 51.582 52.037 -0.025 0.000 0.800 70 A CB -0.064 18.917 19.000 -0.032 0.000 1.052 70 A HN 0.745 nan 8.150 nan 0.000 0.493 71 I N 1.845 122.374 120.570 -0.068 0.000 2.436 71 I HA 0.230 4.322 4.170 -0.130 0.000 0.289 71 I C 0.047 176.071 176.117 -0.154 0.000 1.010 71 I CA -0.407 60.846 61.300 -0.077 0.000 1.098 71 I CB 2.250 40.202 38.000 -0.080 0.000 1.266 71 I HN 0.552 nan 8.210 nan 0.000 0.434 72 T N 6.386 120.836 114.554 -0.174 0.000 2.870 72 T HA 0.350 4.622 4.350 -0.130 0.000 0.300 72 T C 0.074 174.475 174.700 -0.499 0.000 0.989 72 T CA -0.055 61.836 62.100 -0.348 0.000 1.139 72 T CB 0.433 69.069 68.868 -0.387 0.000 0.920 72 T HN 0.167 nan 8.240 nan 0.000 0.537 73 I N 3.767 123.996 120.570 -0.568 0.000 2.377 73 I HA 0.481 4.573 4.170 -0.130 0.000 0.293 73 I C -0.431 175.303 176.117 -0.640 0.000 0.987 73 I CA -0.871 60.134 61.300 -0.492 0.000 1.185 73 I CB 1.066 38.874 38.000 -0.320 0.000 1.341 73 I HN 0.500 nan 8.210 nan 0.000 0.455 74 F N 3.864 123.714 119.950 -0.167 0.000 2.538 74 F HA 0.484 4.932 4.527 -0.131 0.000 0.325 74 F C 0.627 176.336 175.800 -0.152 0.000 1.066 74 F CA -0.655 57.230 58.000 -0.192 0.000 0.946 74 F CB 1.473 40.284 39.000 -0.315 0.000 1.199 74 F HN 0.298 nan 8.300 nan 0.000 0.473 75 Q N 1.431 121.275 119.800 0.073 0.000 2.719 75 Q HA 0.245 4.507 4.340 -0.130 0.000 0.376 75 Q C -1.121 174.851 176.000 -0.046 0.000 0.856 75 Q CA -0.291 55.507 55.803 -0.008 0.000 1.038 75 Q CB 1.306 30.040 28.738 -0.007 0.000 1.418 75 Q HN 0.573 nan 8.270 nan 0.000 0.395 76 E N 0.456 120.613 120.200 -0.072 0.000 2.166 76 E HA 0.325 4.597 4.350 -0.130 0.000 0.275 76 E C 0.677 177.214 176.600 -0.106 0.000 0.941 76 E CA -0.229 56.106 56.400 -0.109 0.000 0.784 76 E CB 1.221 30.813 29.700 -0.180 0.000 1.115 76 E HN 0.087 nan 8.360 nan 0.000 0.399 77 R N 1.422 121.870 120.500 -0.088 0.000 2.100 77 R HA 0.015 4.277 4.340 -0.130 0.000 0.220 77 R C 0.130 176.439 176.300 0.014 0.000 1.091 77 R CA 0.587 56.662 56.100 -0.042 0.000 0.986 77 R CB 0.327 30.624 30.300 -0.004 0.000 0.888 77 R HN 0.477 nan 8.270 nan 0.000 0.444 78 D N 1.524 121.891 120.400 -0.056 0.000 2.396 78 D HA 0.069 4.631 4.640 -0.130 0.000 0.225 78 D C -1.653 174.507 176.300 -0.233 0.000 1.121 78 D CA -2.203 51.727 54.000 -0.117 0.000 0.853 78 D CB 1.601 42.350 40.800 -0.085 0.000 1.043 78 D HN -0.050 nan 8.370 nan 0.000 0.500 79 P HA -0.206 nan 4.420 nan 0.000 0.217 79 P C 1.135 178.228 177.300 -0.345 0.000 1.148 79 P CA 0.900 63.733 63.100 -0.445 0.000 0.834 79 P CB 0.188 31.334 31.700 -0.924 0.000 0.783 80 A N 0.048 122.688 122.820 -0.300 0.000 2.076 80 A HA -0.184 4.058 4.320 -0.130 0.000 0.220 80 A C 1.971 179.446 177.584 -0.182 0.000 1.160 80 A CA 1.588 53.507 52.037 -0.197 0.000 0.653 80 A CB -1.537 17.373 19.000 -0.151 0.000 0.801 80 A HN 0.341 nan 8.150 nan 0.000 0.455 81 N N -0.800 117.770 118.700 -0.218 0.000 2.353 81 N HA 0.196 4.858 4.740 -0.130 0.000 0.185 81 N C -0.388 174.902 175.510 -0.367 0.000 1.098 81 N CA -0.226 52.688 53.050 -0.226 0.000 0.872 81 N CB 0.200 38.581 38.487 -0.175 0.000 0.970 81 N HN 0.431 nan 8.380 nan 0.000 0.467 82 I N 1.760 122.021 120.570 -0.514 0.000 2.436 82 I HA 0.024 4.116 4.170 -0.130 0.000 0.289 82 I C 0.512 176.041 176.117 -0.981 0.000 1.083 82 I CA -0.106 60.598 61.300 -0.993 0.000 1.372 82 I CB 0.642 37.859 38.000 -1.305 0.000 1.408 82 I HN -0.197 nan 8.210 nan 0.000 0.516 83 K N 6.726 126.513 120.400 -1.022 0.000 2.480 83 K HA 0.034 4.276 4.320 -0.130 0.000 0.241 83 K C 0.463 176.849 176.600 -0.356 0.000 1.261 83 K CA 0.107 56.082 56.287 -0.520 0.000 1.193 83 K CB -0.214 32.131 32.500 -0.259 0.000 1.598 83 K HN 0.619 nan 8.250 nan 0.000 0.278 84 W N 0.162 121.337 121.300 -0.208 0.000 2.342 84 W HA -0.165 4.416 4.660 -0.131 0.000 0.297 84 W C 2.157 178.682 176.519 0.010 0.000 1.213 84 W CA 0.875 58.193 57.345 -0.045 0.000 1.251 84 W CB -0.294 29.153 29.460 -0.022 0.000 1.136 84 W HN 0.516 nan 8.180 nan 0.000 0.526 85 G N 0.451 109.379 108.800 0.214 0.000 2.440 85 G HA2 -0.282 3.600 3.960 -0.130 0.000 0.218 85 G HA3 -0.282 3.600 3.960 -0.130 0.000 0.218 85 G C 1.111 176.073 174.900 0.104 0.000 1.154 85 G CA 1.573 46.750 45.100 0.129 0.000 0.767 85 G HN 0.170 nan 8.290 nan 0.000 0.552 86 D N 0.901 121.360 120.400 0.097 0.000 2.183 86 D HA 0.032 4.594 4.640 -0.130 0.000 0.203 86 D C 2.681 179.057 176.300 0.125 0.000 0.969 86 D CA 1.007 55.063 54.000 0.092 0.000 0.842 86 D CB -0.270 40.579 40.800 0.082 0.000 0.957 86 D HN 0.346 nan 8.370 nan 0.000 0.484 87 A N 0.105 123.046 122.820 0.202 0.000 2.167 87 A HA 0.308 4.550 4.320 -0.130 0.000 0.214 87 A C 1.866 179.536 177.584 0.143 0.000 1.151 87 A CA 1.345 53.506 52.037 0.207 0.000 0.735 87 A CB -0.270 18.950 19.000 0.366 0.000 0.802 87 A HN 0.278 nan 8.150 nan 0.000 0.467 88 G N -2.179 106.697 108.800 0.125 0.000 2.141 88 G HA2 0.082 3.964 3.960 -0.130 0.000 0.242 88 G HA3 0.082 3.964 3.960 -0.130 0.000 0.242 88 G C 0.349 175.281 174.900 0.054 0.000 0.982 88 G CA 0.246 45.386 45.100 0.068 0.000 0.662 88 G HN 1.608 nan 8.290 nan 0.000 0.527 89 A N 0.210 123.102 122.820 0.121 0.000 2.395 89 A HA 0.662 4.904 4.320 -0.130 0.000 0.286 89 A C 1.054 178.625 177.584 -0.022 0.000 1.193 89 A CA 1.103 53.176 52.037 0.060 0.000 0.852 89 A CB 0.365 19.465 19.000 0.167 0.000 1.118 89 A HN 0.635 nan 8.150 nan 0.000 0.524 90 E N 2.377 122.509 120.200 -0.114 0.000 2.051 90 E HA -0.055 4.217 4.350 -0.130 0.000 0.189 90 E C -0.567 175.999 176.600 -0.056 0.000 0.979 90 E CA 0.836 57.143 56.400 -0.155 0.000 0.803 90 E CB 0.005 29.500 29.700 -0.342 0.000 0.761 90 E HN 0.694 nan 8.360 nan 0.000 0.451 91 Y N -0.097 120.098 120.300 -0.176 0.000 2.387 91 Y HA 0.470 4.943 4.550 -0.128 0.000 0.336 91 Y C -0.321 175.352 175.900 -0.379 0.000 1.067 91 Y CA -1.566 56.396 58.100 -0.229 0.000 1.114 91 Y CB 1.820 40.167 38.460 -0.189 0.000 1.208 91 Y HN -0.241 nan 8.280 nan 0.000 0.458 92 V N 3.643 123.362 119.914 -0.324 0.000 2.487 92 V HA 0.369 4.411 4.120 -0.130 0.000 0.298 92 V C -0.610 175.220 176.094 -0.441 0.000 1.028 92 V CA -1.026 60.877 62.300 -0.662 0.000 0.860 92 V CB 1.896 33.009 31.823 -1.183 0.000 0.991 92 V HN 0.507 nan 8.190 nan 0.000 0.427 93 V N 4.124 123.837 119.914 -0.335 0.000 2.368 93 V HA 0.274 4.316 4.120 -0.130 0.000 0.266 93 V C 0.284 176.302 176.094 -0.126 0.000 1.045 93 V CA -0.404 61.793 62.300 -0.172 0.000 0.899 93 V CB 1.319 33.092 31.823 -0.083 0.000 1.006 93 V HN 0.914 nan 8.190 nan 0.000 0.470 94 E N 4.303 124.462 120.200 -0.068 0.000 1.941 94 E HA 0.197 4.469 4.350 -0.130 0.000 0.275 94 E C 0.739 177.433 176.600 0.157 0.000 1.113 94 E CA -0.049 56.401 56.400 0.083 0.000 0.878 94 E CB 0.586 30.387 29.700 0.169 0.000 1.070 94 E HN 0.676 nan 8.360 nan 0.000 0.399 95 S N 1.231 117.039 115.700 0.180 0.000 2.663 95 S HA 0.001 4.393 4.470 -0.130 0.000 0.243 95 S C 1.291 176.001 174.600 0.182 0.000 1.009 95 S CA 0.144 58.449 58.200 0.174 0.000 0.988 95 S CB -0.124 63.170 63.200 0.156 0.000 0.896 95 S HN 0.452 nan 8.310 nan 0.000 0.502 96 T N -1.741 112.944 114.554 0.219 0.000 2.985 96 T HA 0.317 4.589 4.350 -0.130 0.000 0.266 96 T C 1.841 176.592 174.700 0.085 0.000 1.076 96 T CA 1.219 63.425 62.100 0.176 0.000 1.135 96 T CB -0.820 68.172 68.868 0.207 0.000 0.890 96 T HN 1.362 nan 8.240 nan 0.000 0.480 97 G N -0.229 108.615 108.800 0.072 0.000 2.157 97 G HA2 -0.234 3.648 3.960 -0.130 0.000 0.248 97 G HA3 -0.234 3.648 3.960 -0.130 0.000 0.248 97 G C 0.726 175.592 174.900 -0.057 0.000 0.979 97 G CA 0.222 45.337 45.100 0.025 0.000 0.650 97 G HN 0.625 nan 8.290 nan 0.000 0.529 98 V N -0.768 119.035 119.914 -0.184 0.000 3.570 98 V HA 0.384 4.426 4.120 -0.130 0.000 0.257 98 V C 0.724 176.486 176.094 -0.555 0.000 1.272 98 V CA 0.962 62.995 62.300 -0.447 0.000 1.079 98 V CB -0.001 31.381 31.823 -0.734 0.000 0.829 98 V HN 0.275 nan 8.190 nan 0.000 0.454 99 F N 0.543 120.552 119.950 0.099 0.000 2.893 99 F HA 0.250 4.703 4.527 -0.124 0.000 0.340 99 F C 1.707 177.563 175.800 0.094 0.000 1.300 99 F CA -0.101 57.954 58.000 0.093 0.000 1.227 99 F CB -0.204 38.863 39.000 0.111 0.000 1.044 99 F HN 0.036 nan 8.300 nan 0.000 0.512 100 T N -4.117 110.534 114.554 0.162 0.000 3.148 100 T HA 0.010 4.282 4.350 -0.130 0.000 0.253 100 T C 0.875 175.642 174.700 0.113 0.000 1.134 100 T CA 0.298 62.475 62.100 0.129 0.000 1.051 100 T CB -0.214 68.701 68.868 0.077 0.000 0.959 100 T HN 0.184 nan 8.240 nan 0.000 0.525 101 T N 1.017 115.646 114.554 0.125 0.000 2.907 101 T HA 0.455 4.727 4.350 -0.130 0.000 0.284 101 T C 1.059 175.820 174.700 0.102 0.000 1.004 101 T CA -0.723 61.435 62.100 0.097 0.000 1.063 101 T CB 1.118 70.036 68.868 0.084 0.000 0.992 101 T HN 0.175 nan 8.240 nan 0.000 0.483 102 M N 2.938 122.584 119.600 0.078 0.000 2.116 102 M HA -0.124 4.278 4.480 -0.130 0.000 0.255 102 M C 2.022 178.363 176.300 0.069 0.000 1.075 102 M CA 2.097 57.440 55.300 0.072 0.000 1.087 102 M CB -0.336 32.296 32.600 0.054 0.000 1.340 102 M HN 0.842 nan 8.290 nan 0.000 0.402 103 E N -0.478 119.760 120.200 0.064 0.000 2.015 103 E HA -0.229 4.043 4.350 -0.130 0.000 0.191 103 E C 1.940 178.576 176.600 0.061 0.000 0.991 103 E CA 1.422 57.854 56.400 0.054 0.000 0.802 103 E CB -0.070 29.660 29.700 0.049 0.000 0.759 103 E HN 0.555 nan 8.360 nan 0.000 0.447 104 K N 0.221 120.683 120.400 0.103 0.000 2.032 104 K HA -0.129 4.113 4.320 -0.130 0.000 0.209 104 K C 2.198 178.846 176.600 0.080 0.000 1.048 104 K CA 1.234 57.609 56.287 0.147 0.000 0.927 104 K CB -0.220 32.473 32.500 0.322 0.000 0.712 104 K HN 0.142 nan 8.250 nan 0.000 0.441 105 A N 1.157 124.067 122.820 0.151 0.000 2.019 105 A HA -0.077 4.165 4.320 -0.130 0.000 0.219 105 A C 2.327 179.981 177.584 0.116 0.000 1.164 105 A CA 1.711 53.855 52.037 0.178 0.000 0.644 105 A CB -0.985 18.136 19.000 0.202 0.000 0.805 105 A HN 0.452 nan 8.150 nan 0.000 0.449 106 G N -0.555 108.281 108.800 0.060 0.000 2.470 106 G HA2 0.037 3.919 3.960 -0.130 0.000 0.220 106 G HA3 0.037 3.919 3.960 -0.130 0.000 0.220 106 G C 1.576 176.472 174.900 -0.007 0.000 1.121 106 G CA 1.119 46.244 45.100 0.041 0.000 0.766 106 G HN 0.769 nan 8.290 nan 0.000 0.553 107 A N 0.590 123.345 122.820 -0.108 0.000 1.986 107 A HA -0.170 4.072 4.320 -0.130 0.000 0.220 107 A C 2.087 179.571 177.584 -0.166 0.000 1.171 107 A CA 1.680 53.598 52.037 -0.199 0.000 0.640 107 A CB -0.666 18.110 19.000 -0.374 0.000 0.811 107 A HN 0.498 nan 8.150 nan 0.000 0.451 108 H N -0.290 118.792 119.070 0.020 0.000 2.456 108 H HA -0.028 4.449 4.556 -0.132 0.000 0.296 108 H C 1.917 177.320 175.328 0.125 0.000 1.079 108 H CA 1.528 57.657 56.048 0.136 0.000 1.322 108 H CB -0.251 29.541 29.762 0.050 0.000 1.388 108 H HN 0.492 nan 8.280 nan 0.000 0.538 109 L N 0.561 121.876 121.223 0.153 0.000 2.275 109 L HA -0.130 4.132 4.340 -0.130 0.000 0.215 109 L C 1.935 178.853 176.870 0.080 0.000 1.119 109 L CA 1.001 55.903 54.840 0.102 0.000 0.790 109 L CB -0.252 41.846 42.059 0.065 0.000 0.919 109 L HN 0.096 nan 8.230 nan 0.000 0.443 110 K N 0.245 120.677 120.400 0.053 0.000 2.525 110 K HA 0.039 4.281 4.320 -0.130 0.000 0.192 110 K C 1.551 178.161 176.600 0.017 0.000 1.029 110 K CA 0.607 56.904 56.287 0.016 0.000 1.029 110 K CB 0.054 32.539 32.500 -0.024 0.000 0.814 110 K HN 0.355 nan 8.250 nan 0.000 0.503 111 G N -0.585 108.264 108.800 0.082 0.000 3.104 111 G HA2 0.254 4.136 3.960 -0.130 0.000 0.237 111 G HA3 0.254 4.136 3.960 -0.130 0.000 0.237 111 G C 0.772 175.741 174.900 0.116 0.000 1.035 111 G CA 0.252 45.387 45.100 0.058 0.000 0.844 111 G HN 0.318 nan 8.290 nan 0.000 0.531 112 G N -0.822 108.061 108.800 0.138 0.000 2.296 112 G HA2 0.206 4.088 3.960 -0.130 0.000 0.188 112 G HA3 0.206 4.088 3.960 -0.130 0.000 0.188 112 G C 0.589 175.563 174.900 0.123 0.000 1.000 112 G CA 0.093 45.264 45.100 0.120 0.000 0.672 112 G HN 1.272 nan 8.290 nan 0.000 0.483 113 A N 0.856 123.767 122.820 0.151 0.000 2.520 113 A HA 0.577 4.819 4.320 -0.130 0.000 0.245 113 A C 1.476 179.091 177.584 0.051 0.000 1.072 113 A CA 0.913 52.974 52.037 0.041 0.000 0.761 113 A CB 0.433 19.375 19.000 -0.098 0.000 1.004 113 A HN 0.165 nan 8.150 nan 0.000 0.499 114 K N 1.616 122.052 120.400 0.060 0.000 2.186 114 K HA 0.059 4.301 4.320 -0.130 0.000 0.202 114 K C 0.571 177.233 176.600 0.104 0.000 1.052 114 K CA 1.132 57.471 56.287 0.085 0.000 0.965 114 K CB 0.060 32.617 32.500 0.094 0.000 0.746 114 K HN 0.759 nan 8.250 nan 0.000 0.457 115 R N -0.291 120.281 120.500 0.119 0.000 2.707 115 R HA 0.482 4.744 4.340 -0.130 0.000 0.272 115 R C -1.315 174.941 176.300 -0.074 0.000 1.011 115 R CA -0.660 55.453 56.100 0.022 0.000 0.893 115 R CB 2.541 32.795 30.300 -0.077 0.000 1.233 115 R HN -0.252 nan 8.270 nan 0.000 0.464 116 V N 3.061 122.919 119.914 -0.093 0.000 2.531 116 V HA 0.457 4.499 4.120 -0.130 0.000 0.301 116 V C -0.872 175.158 176.094 -0.107 0.000 1.034 116 V CA -0.769 61.460 62.300 -0.118 0.000 0.865 116 V CB 1.903 33.714 31.823 -0.020 0.000 0.995 116 V HN 0.507 nan 8.190 nan 0.000 0.424 117 I N 5.661 126.146 120.570 -0.141 0.000 2.354 117 I HA 0.429 4.521 4.170 -0.130 0.000 0.286 117 I C -0.005 176.100 176.117 -0.021 0.000 1.007 117 I CA -0.050 61.192 61.300 -0.097 0.000 1.167 117 I CB 1.348 39.251 38.000 -0.161 0.000 1.320 117 I HN 0.410 nan 8.210 nan 0.000 0.458 118 I N 5.200 125.799 120.570 0.048 0.000 2.379 118 I HA 0.102 4.194 4.170 -0.130 0.000 0.290 118 I C 0.942 177.138 176.117 0.132 0.000 1.063 118 I CA -0.117 61.242 61.300 0.099 0.000 1.351 118 I CB 0.822 38.894 38.000 0.121 0.000 1.410 118 I HN 0.679 nan 8.210 nan 0.000 0.505 119 S N 5.140 120.935 115.700 0.159 0.000 2.930 119 S HA 0.581 4.973 4.470 -0.130 0.000 0.257 119 S C 0.148 174.938 174.600 0.316 0.000 1.208 119 S CA -0.336 58.033 58.200 0.283 0.000 1.233 119 S CB -0.333 63.027 63.200 0.267 0.000 0.900 119 S HN 0.752 nan 8.310 nan 0.000 0.472 120 A N 0.702 123.654 122.820 0.220 0.000 2.586 120 A HA 0.747 4.989 4.320 -0.130 0.000 0.291 120 A C -3.342 174.298 177.584 0.094 0.000 1.062 120 A CA -1.604 50.499 52.037 0.110 0.000 0.666 120 A CB 0.159 19.200 19.000 0.069 0.000 1.281 120 A HN 0.294 nan 8.150 nan 0.000 0.421 121 P HA 0.295 nan 4.420 nan 0.000 0.267 121 P C -0.359 176.965 177.300 0.041 0.000 1.200 121 P CA 0.301 63.422 63.100 0.036 0.000 0.772 121 P CB 0.903 32.606 31.700 0.005 0.000 0.855 122 S N 1.205 116.927 115.700 0.036 0.000 2.526 122 S HA 0.589 4.981 4.470 -0.130 0.000 0.293 122 S C 0.944 175.556 174.600 0.020 0.000 1.092 122 S CA -0.271 57.952 58.200 0.039 0.000 0.980 122 S CB 1.027 64.260 63.200 0.055 0.000 1.048 122 S HN 0.346 nan 8.310 nan 0.000 0.483 123 A N 2.746 125.579 122.820 0.021 0.000 2.014 123 A HA 0.047 4.289 4.320 -0.130 0.000 0.218 123 A C 1.158 178.747 177.584 0.008 0.000 1.163 123 A CA 1.865 53.909 52.037 0.010 0.000 0.652 123 A CB -0.423 18.584 19.000 0.013 0.000 0.808 123 A HN 0.912 nan 8.150 nan 0.000 0.449 124 D N -2.159 118.252 120.400 0.018 0.000 2.449 124 D HA 0.358 4.920 4.640 -0.130 0.000 0.255 124 D C 0.620 176.932 176.300 0.020 0.000 1.121 124 D CA 0.402 54.411 54.000 0.015 0.000 0.830 124 D CB -0.656 40.156 40.800 0.020 0.000 1.280 124 D HN 0.300 nan 8.370 nan 0.000 0.522 125 A N 1.999 124.840 122.820 0.034 0.000 2.425 125 A HA 0.504 4.746 4.320 -0.130 0.000 0.249 125 A C -2.162 175.435 177.584 0.023 0.000 1.084 125 A CA -0.986 51.082 52.037 0.051 0.000 0.781 125 A CB -0.114 18.933 19.000 0.079 0.000 1.019 125 A HN 0.079 nan 8.150 nan 0.000 0.490 126 P HA 0.116 nan 4.420 nan 0.000 0.267 126 P C -0.654 176.519 177.300 -0.211 0.000 1.205 126 P CA 0.557 63.595 63.100 -0.103 0.000 0.765 126 P CB 0.464 32.157 31.700 -0.011 0.000 0.828 127 M N 3.417 122.793 119.600 -0.374 0.000 2.363 127 M HA 0.471 4.873 4.480 -0.130 0.000 0.343 127 M C -0.360 175.582 176.300 -0.597 0.000 1.165 127 M CA -0.302 54.831 55.300 -0.279 0.000 1.046 127 M CB 0.857 33.388 32.600 -0.115 0.000 1.648 127 M HN 0.191 nan 8.290 nan 0.000 0.452 128 F N 0.626 120.610 119.950 0.057 0.000 2.576 128 F HA 0.681 5.130 4.527 -0.130 0.000 0.313 128 F C -0.472 175.354 175.800 0.043 0.000 1.078 128 F CA -0.999 57.034 58.000 0.056 0.000 0.921 128 F CB 1.883 40.922 39.000 0.065 0.000 1.232 128 F HN 0.135 nan 8.300 nan 0.000 0.459 129 V N 4.046 124.090 119.914 0.217 0.000 2.447 129 V HA 0.274 4.316 4.120 -0.130 0.000 0.292 129 V C -0.166 176.003 176.094 0.125 0.000 1.021 129 V CA -0.905 61.474 62.300 0.133 0.000 0.850 129 V CB 1.527 33.406 31.823 0.093 0.000 1.005 129 V HN 0.619 nan 8.190 nan 0.000 0.426 130 M N 3.374 122.984 119.600 0.017 0.000 2.261 130 M HA 0.186 4.588 4.480 -0.130 0.000 0.350 130 M C 1.488 177.779 176.300 -0.015 0.000 1.343 130 M CA 1.544 56.761 55.300 -0.138 0.000 1.003 130 M CB -0.625 31.826 32.600 -0.249 0.000 1.848 130 M HN 1.098 nan 8.290 nan 0.000 0.456 131 G N 2.672 111.529 108.800 0.095 0.000 2.217 131 G HA2 -0.208 3.674 3.960 -0.130 0.000 0.246 131 G HA3 -0.208 3.674 3.960 -0.130 0.000 0.246 131 G C 0.553 175.554 174.900 0.169 0.000 0.990 131 G CA 0.307 45.503 45.100 0.160 0.000 0.627 131 G HN 0.543 nan 8.290 nan 0.000 0.522 132 V N 0.655 120.677 119.914 0.180 0.000 2.854 132 V HA 0.241 4.283 4.120 -0.130 0.000 0.236 132 V C 1.490 177.637 176.094 0.090 0.000 1.157 132 V CA 1.756 64.121 62.300 0.110 0.000 1.187 132 V CB 0.341 32.214 31.823 0.083 0.000 0.949 132 V HN 0.713 nan 8.190 nan 0.000 0.488 133 N N -0.071 118.710 118.700 0.135 0.000 2.301 133 N HA -0.040 4.622 4.740 -0.130 0.000 0.247 133 N C 1.252 176.895 175.510 0.221 0.000 1.347 133 N CA 0.135 53.252 53.050 0.112 0.000 0.844 133 N CB -0.595 37.945 38.487 0.089 0.000 1.332 133 N HN 0.669 nan 8.380 nan 0.000 0.494 134 H N 0.271 119.408 119.070 0.113 0.000 2.491 134 H HA 0.108 4.586 4.556 -0.131 0.000 0.290 134 H C 0.299 175.596 175.328 -0.052 0.000 1.050 134 H CA 0.775 56.827 56.048 0.007 0.000 1.309 134 H CB -0.007 29.583 29.762 -0.286 0.000 1.392 134 H HN 0.324 nan 8.280 nan 0.000 0.554 135 E N 1.000 120.899 120.200 -0.502 0.000 2.511 135 E HA -0.011 4.261 4.350 -0.130 0.000 0.196 135 E C 1.315 177.946 176.600 0.052 0.000 1.066 135 E CA -0.017 56.261 56.400 -0.203 0.000 0.871 135 E CB 0.177 29.715 29.700 -0.272 0.000 0.863 135 E HN 0.529 nan 8.360 nan 0.000 0.520 136 K N 0.251 120.744 120.400 0.156 0.000 2.444 136 K HA -0.012 4.230 4.320 -0.130 0.000 0.193 136 K C 0.293 177.089 176.600 0.326 0.000 1.024 136 K CA -0.105 56.322 56.287 0.234 0.000 1.077 136 K CB 0.186 32.841 32.500 0.258 0.000 0.833 136 K HN 0.090 nan 8.250 nan 0.000 0.517 137 Y N 2.339 122.697 120.300 0.097 0.000 2.336 137 Y HA 0.059 4.531 4.550 -0.130 0.000 0.331 137 Y C -0.352 175.525 175.900 -0.039 0.000 1.211 137 Y CA -0.592 57.415 58.100 -0.155 0.000 1.346 137 Y CB 0.590 38.670 38.460 -0.633 0.000 1.271 137 Y HN 0.128 nan 8.280 nan 0.000 0.538 138 D N 1.671 121.471 120.400 -0.999 0.000 2.602 138 D HA 0.216 4.778 4.640 -0.130 0.000 0.236 138 D C -0.438 175.329 176.300 -0.888 0.000 1.209 138 D CA -0.794 52.798 54.000 -0.679 0.000 0.831 138 D CB 0.699 41.331 40.800 -0.279 0.000 1.478 138 D HN 0.437 nan 8.370 nan 0.000 0.438 139 N N -0.108 118.345 118.700 -0.412 0.000 2.588 139 N HA -0.140 4.522 4.740 -0.130 0.000 0.190 139 N C 1.300 176.711 175.510 -0.165 0.000 1.094 139 N CA 1.179 54.100 53.050 -0.216 0.000 0.921 139 N CB -0.211 38.231 38.487 -0.076 0.000 0.959 139 N HN 0.593 nan 8.380 nan 0.000 0.448 140 S N -0.290 115.293 115.700 -0.194 0.000 2.496 140 S HA 0.074 4.466 4.470 -0.130 0.000 0.224 140 S C 0.807 175.355 174.600 -0.088 0.000 0.996 140 S CA -0.187 57.949 58.200 -0.107 0.000 0.927 140 S CB -0.161 62.989 63.200 -0.083 0.000 0.774 140 S HN 0.149 nan 8.310 nan 0.000 0.524 141 L N 1.855 122.983 121.223 -0.158 0.000 2.342 141 L HA 0.388 4.650 4.340 -0.130 0.000 0.285 141 L C 0.865 177.763 176.870 0.045 0.000 1.095 141 L CA -0.587 54.229 54.840 -0.041 0.000 0.843 141 L CB 0.715 42.755 42.059 -0.033 0.000 1.201 141 L HN 0.020 nan 8.230 nan 0.000 0.445 142 K N 2.969 123.398 120.400 0.049 0.000 2.356 142 K HA 0.351 4.593 4.320 -0.130 0.000 0.195 142 K C 0.010 176.641 176.600 0.053 0.000 1.037 142 K CA 0.650 56.968 56.287 0.052 0.000 1.014 142 K CB 0.339 32.865 32.500 0.042 0.000 0.815 142 K HN 0.432 nan 8.250 nan 0.000 0.507 143 I N 1.166 121.782 120.570 0.076 0.000 2.478 143 I HA 0.268 4.360 4.170 -0.130 0.000 0.287 143 I C -0.915 175.280 176.117 0.130 0.000 1.042 143 I CA -1.221 60.127 61.300 0.080 0.000 1.067 143 I CB 2.061 40.109 38.000 0.080 0.000 1.233 143 I HN -0.293 nan 8.210 nan 0.000 0.431 144 V N 1.954 121.945 119.914 0.128 0.000 3.102 144 V HA 0.798 4.840 4.120 -0.130 0.000 0.312 144 V C -0.589 175.606 176.094 0.169 0.000 1.135 144 V CA -0.594 61.843 62.300 0.227 0.000 1.022 144 V CB 1.996 34.002 31.823 0.305 0.000 1.056 144 V HN 0.696 nan 8.190 nan 0.000 0.436 145 S N 0.675 116.502 115.700 0.212 0.000 2.536 145 S HA 0.451 4.843 4.470 -0.130 0.000 0.298 145 S C 0.113 174.829 174.600 0.192 0.000 1.083 145 S CA -0.501 57.794 58.200 0.158 0.000 0.995 145 S CB 1.540 64.806 63.200 0.110 0.000 1.058 145 S HN 1.017 nan 8.310 nan 0.000 0.488 146 N N 2.356 121.160 118.700 0.173 0.000 2.276 146 N HA 0.322 4.984 4.740 -0.130 0.000 0.212 146 N C 0.611 176.283 175.510 0.270 0.000 1.127 146 N CA 0.464 53.613 53.050 0.166 0.000 0.834 146 N CB -0.042 38.445 38.487 0.000 0.000 1.014 146 N HN 0.921 nan 8.380 nan 0.000 0.491 147 A N 0.345 123.292 122.820 0.211 0.000 6.088 147 A HA -0.240 4.002 4.320 -0.130 0.000 0.261 147 A C 0.305 177.995 177.584 0.175 0.000 2.138 147 A CA 0.739 52.872 52.037 0.159 0.000 0.708 147 A CB -1.856 17.216 19.000 0.121 0.000 1.068 147 A HN 0.574 nan 8.150 nan 0.000 0.364 151 T N 2.764 117.281 114.554 -0.061 0.000 2.788 151 T HA -0.079 4.193 4.350 -0.130 0.000 0.268 151 T C 1.702 176.385 174.700 -0.029 0.000 1.044 151 T CA 1.775 63.851 62.100 -0.039 0.000 1.139 151 T CB -0.403 68.464 68.868 -0.001 0.000 0.867 151 T HN 0.315 nan 8.240 nan 0.000 0.454 152 N N -0.164 118.545 118.700 0.015 0.000 2.453 152 N HA -0.035 4.627 4.740 -0.130 0.000 0.183 152 N C 1.875 177.367 175.510 -0.030 0.000 1.041 152 N CA 0.566 53.648 53.050 0.052 0.000 0.900 152 N CB -0.200 38.396 38.487 0.181 0.000 0.961 152 N HN 0.432 nan 8.380 nan 0.000 0.443 153 C N -0.861 118.321 119.300 -0.196 0.000 2.507 153 C HA 0.256 4.638 4.460 -0.130 0.000 0.280 153 C C 2.273 177.154 174.990 -0.180 0.000 1.345 153 C CA -0.120 58.722 59.018 -0.294 0.000 1.736 153 C CB -0.977 26.222 27.740 -0.903 0.000 2.060 153 C HN 0.440 nan 8.230 nan 0.000 0.498 154 L N 2.113 123.234 121.223 -0.170 0.000 2.095 154 L HA 0.295 4.557 4.340 -0.130 0.000 0.204 154 L C 2.622 179.475 176.870 -0.030 0.000 1.080 154 L CA 2.343 57.130 54.840 -0.087 0.000 0.759 154 L CB -1.037 40.972 42.059 -0.083 0.000 0.914 154 L HN 0.328 nan 8.230 nan 0.000 0.439 155 A N 0.434 123.241 122.820 -0.022 0.000 1.873 155 A HA -0.131 4.111 4.320 -0.130 0.000 0.218 155 A C 0.123 177.723 177.584 0.027 0.000 1.193 155 A CA 2.150 54.191 52.037 0.005 0.000 0.629 155 A CB -2.107 16.902 19.000 0.014 0.000 0.826 155 A HN 0.436 nan 8.150 nan 0.000 0.447 156 P HA -0.143 nan 4.420 nan 0.000 0.215 156 P C 1.713 179.043 177.300 0.051 0.000 1.157 156 P CA 1.039 64.169 63.100 0.050 0.000 0.868 156 P CB -0.076 31.660 31.700 0.059 0.000 0.788 157 L N -0.314 120.938 121.223 0.049 0.000 2.027 157 L HA -0.064 4.198 4.340 -0.130 0.000 0.206 157 L C 2.228 179.137 176.870 0.065 0.000 1.074 157 L CA 2.092 56.968 54.840 0.060 0.000 0.745 157 L CB -1.582 40.528 42.059 0.084 0.000 0.898 157 L HN -0.127 nan 8.230 nan 0.000 0.433 158 A N -0.327 122.527 122.820 0.057 0.000 1.940 158 A HA -0.288 3.954 4.320 -0.130 0.000 0.219 158 A C 2.456 180.101 177.584 0.102 0.000 1.176 158 A CA 2.101 54.179 52.037 0.069 0.000 0.631 158 A CB -0.705 18.313 19.000 0.030 0.000 0.814 158 A HN 0.568 nan 8.150 nan 0.000 0.446 159 K N -0.223 120.226 120.400 0.083 0.000 2.002 159 K HA -0.116 4.126 4.320 -0.130 0.000 0.209 159 K C 1.817 178.478 176.600 0.102 0.000 1.048 159 K CA 1.837 58.182 56.287 0.096 0.000 0.930 159 K CB -0.366 32.174 32.500 0.068 0.000 0.714 159 K HN 0.208 nan 8.250 nan 0.000 0.438 160 V N 1.985 121.950 119.914 0.085 0.000 2.295 160 V HA -0.271 3.771 4.120 -0.130 0.000 0.246 160 V C 2.463 178.634 176.094 0.128 0.000 1.049 160 V CA 1.494 63.854 62.300 0.100 0.000 1.024 160 V CB -0.406 31.429 31.823 0.020 0.000 0.648 160 V HN 0.361 nan 8.190 nan 0.000 0.447 161 I N -0.074 120.576 120.570 0.132 0.000 2.226 161 I HA -0.219 3.873 4.170 -0.130 0.000 0.245 161 I C 2.417 178.675 176.117 0.236 0.000 1.100 161 I CA 2.082 63.521 61.300 0.231 0.000 1.374 161 I CB -1.450 36.683 38.000 0.221 0.000 1.057 161 I HN 0.451 nan 8.210 nan 0.000 0.413 162 H N 1.561 120.683 119.070 0.088 0.000 2.326 162 H HA -0.125 4.354 4.556 -0.128 0.000 0.301 162 H C 1.772 177.092 175.328 -0.013 0.000 1.081 162 H CA 1.813 57.894 56.048 0.056 0.000 1.334 162 H CB -0.019 29.765 29.762 0.036 0.000 1.385 162 H HN 0.206 nan 8.280 nan 0.000 0.504 163 D N -0.378 119.928 120.400 -0.156 0.000 2.123 163 D HA -0.167 4.395 4.640 -0.130 0.000 0.196 163 D C 2.027 178.049 176.300 -0.464 0.000 0.992 163 D CA 1.426 55.231 54.000 -0.325 0.000 0.833 163 D CB -0.286 40.346 40.800 -0.280 0.000 0.954 163 D HN 0.631 nan 8.370 nan 0.000 0.455 164 H N -1.613 117.204 119.070 -0.422 0.000 2.415 164 H HA 0.042 4.520 4.556 -0.131 0.000 0.297 164 H C 1.314 176.157 175.328 -0.807 0.000 1.048 164 H CA 0.793 56.400 56.048 -0.735 0.000 1.365 164 H CB 0.206 29.268 29.762 -1.166 0.000 1.421 164 H HN 0.203 nan 8.280 nan 0.000 0.533 165 F N -0.620 119.355 119.950 0.041 0.000 2.789 165 F HA 0.352 4.800 4.527 -0.131 0.000 0.320 165 F C 1.066 176.877 175.800 0.019 0.000 1.079 165 F CA 0.428 58.443 58.000 0.025 0.000 1.205 165 F CB 0.647 39.669 39.000 0.035 0.000 1.046 165 F HN 0.061 nan 8.300 nan 0.000 0.586 166 G N 2.454 111.319 108.800 0.109 0.000 3.450 166 G HA2 -0.219 3.664 3.960 -0.130 0.000 0.668 166 G HA3 -0.219 3.664 3.960 -0.130 0.000 0.668 166 G C -0.590 174.508 174.900 0.331 0.000 0.941 166 G CA -0.802 44.371 45.100 0.121 0.000 0.766 166 G HN 0.226 nan 8.290 nan 0.000 0.451 167 I N 3.258 124.152 120.570 0.540 0.000 2.322 167 I HA 0.100 4.192 4.170 -0.130 0.000 0.292 167 I C 1.852 178.078 176.117 0.182 0.000 1.060 167 I CA -0.763 60.705 61.300 0.280 0.000 1.309 167 I CB 1.138 39.239 38.000 0.169 0.000 1.415 167 I HN 0.324 nan 8.210 nan 0.000 0.492 168 V N 5.672 125.681 119.914 0.159 0.000 2.323 168 V HA -0.124 3.918 4.120 -0.130 0.000 0.244 168 V C 0.749 176.887 176.094 0.073 0.000 1.041 168 V CA 1.492 63.859 62.300 0.111 0.000 1.025 168 V CB -0.724 31.161 31.823 0.103 0.000 0.656 168 V HN 0.948 nan 8.190 nan 0.000 0.451 169 E N -1.448 118.803 120.200 0.086 0.000 2.388 169 E HA 0.574 4.846 4.350 -0.130 0.000 0.281 169 E C -0.686 175.967 176.600 0.088 0.000 1.046 169 E CA -0.414 56.025 56.400 0.065 0.000 0.825 169 E CB 1.685 31.419 29.700 0.057 0.000 1.243 169 E HN 0.152 nan 8.360 nan 0.000 0.438 170 G N 1.158 109.996 108.800 0.062 0.000 2.718 170 G HA2 0.603 4.485 3.960 -0.130 0.000 0.295 170 G HA3 0.603 4.485 3.960 -0.130 0.000 0.295 170 G C -1.655 173.271 174.900 0.043 0.000 1.421 170 G CA -0.867 44.272 45.100 0.065 0.000 0.902 170 G HN 0.364 nan 8.290 nan 0.000 0.501 171 L N 1.179 122.427 121.223 0.042 0.000 2.409 171 L HA 0.649 4.911 4.340 -0.130 0.000 0.272 171 L C 0.012 176.887 176.870 0.009 0.000 0.980 171 L CA -0.810 54.045 54.840 0.025 0.000 0.826 171 L CB 2.202 44.285 42.059 0.041 0.000 1.268 171 L HN 0.815 nan 8.230 nan 0.000 0.407 172 M N 1.282 120.880 119.600 -0.004 0.000 2.664 172 M HA 0.790 5.192 4.480 -0.130 0.000 0.314 172 M C -0.923 175.368 176.300 -0.014 0.000 1.200 172 M CA -0.122 55.172 55.300 -0.011 0.000 0.916 172 M CB 2.301 34.891 32.600 -0.017 0.000 1.717 172 M HN 0.283 nan 8.290 nan 0.000 0.470 173 T N 0.813 115.366 114.554 -0.002 0.000 2.921 173 T HA 0.518 4.790 4.350 -0.130 0.000 0.297 173 T C -1.239 173.485 174.700 0.040 0.000 1.013 173 T CA -0.585 61.522 62.100 0.013 0.000 0.990 173 T CB 1.772 70.684 68.868 0.074 0.000 1.023 173 T HN 0.812 nan 8.240 nan 0.000 0.447 174 T N 2.620 117.212 114.554 0.064 0.000 2.786 174 T HA 0.513 4.785 4.350 -0.130 0.000 0.283 174 T C -0.514 174.290 174.700 0.173 0.000 0.992 174 T CA -0.479 61.699 62.100 0.130 0.000 0.954 174 T CB 0.406 69.400 68.868 0.211 0.000 0.934 174 T HN 0.332 nan 8.240 nan 0.000 0.440 175 V N 6.880 126.879 119.914 0.142 0.000 2.372 175 V HA 0.297 4.339 4.120 -0.130 0.000 0.261 175 V C 0.141 176.307 176.094 0.120 0.000 1.055 175 V CA -0.544 61.851 62.300 0.157 0.000 0.930 175 V CB -0.232 31.634 31.823 0.072 0.000 1.031 175 V HN 0.897 nan 8.190 nan 0.000 0.479 176 H N 3.235 122.348 119.070 0.072 0.000 2.472 176 H HA 0.706 5.256 4.556 -0.011 0.000 0.338 176 H C 0.396 175.737 175.328 0.022 0.000 1.133 176 H CA 0.010 56.072 56.048 0.024 0.000 1.216 176 H CB 1.499 31.283 29.762 0.036 0.000 1.497 176 H HN 0.811 nan 8.280 nan 0.000 0.500 177 A N 4.413 127.212 122.820 -0.035 0.000 2.406 177 A HA 0.227 4.469 4.320 -0.130 0.000 0.243 177 A C 0.416 178.110 177.584 0.184 0.000 1.082 177 A CA -0.346 51.717 52.037 0.043 0.000 0.786 177 A CB -0.313 18.656 19.000 -0.052 0.000 1.029 177 A HN 0.848 nan 8.150 nan 0.000 0.495 178 I N -0.843 119.793 120.570 0.110 0.000 2.892 178 I HA 0.383 4.475 4.170 -0.130 0.000 0.287 178 I C 0.019 176.202 176.117 0.110 0.000 1.205 178 I CA 0.178 61.539 61.300 0.102 0.000 1.409 178 I CB 0.276 38.313 38.000 0.062 0.000 1.367 178 I HN 0.499 nan 8.210 nan 0.000 0.597 179 T N 3.706 118.310 114.554 0.084 0.000 2.927 179 T HA 0.561 4.833 4.350 -0.130 0.000 0.286 179 T C 1.006 175.736 174.700 0.049 0.000 1.040 179 T CA -0.053 62.089 62.100 0.068 0.000 1.010 179 T CB 1.763 70.648 68.868 0.029 0.000 1.177 179 T HN 0.758 nan 8.240 nan 0.000 0.546 180 A N 0.296 123.144 122.820 0.047 0.000 2.067 180 A HA 0.005 4.247 4.320 -0.130 0.000 0.219 180 A C 2.083 179.688 177.584 0.035 0.000 1.158 180 A CA 1.433 53.496 52.037 0.045 0.000 0.661 180 A CB -1.098 17.932 19.000 0.051 0.000 0.801 180 A HN 0.773 nan 8.150 nan 0.000 0.452 181 T N 0.421 114.991 114.554 0.026 0.000 3.035 181 T HA -0.010 4.262 4.350 -0.130 0.000 0.268 181 T C 0.994 175.707 174.700 0.023 0.000 1.109 181 T CA 0.587 62.698 62.100 0.019 0.000 1.119 181 T CB -0.085 68.787 68.868 0.006 0.000 0.900 181 T HN 0.619 nan 8.240 nan 0.000 0.503 182 Q N 0.847 120.662 119.800 0.026 0.000 2.396 182 Q HA 0.306 4.568 4.340 -0.130 0.000 0.221 182 Q C -0.139 175.879 176.000 0.029 0.000 1.025 182 Q CA -0.314 55.506 55.803 0.029 0.000 0.946 182 Q CB 0.621 29.380 28.738 0.034 0.000 1.224 182 Q HN 0.010 nan 8.270 nan 0.000 0.539 183 K N 0.578 120.994 120.400 0.027 0.000 2.203 183 K HA 0.194 4.436 4.320 -0.130 0.000 0.251 183 K C 0.777 177.390 176.600 0.022 0.000 0.944 183 K CA -0.211 56.090 56.287 0.022 0.000 0.829 183 K CB 1.677 34.187 32.500 0.017 0.000 1.125 183 K HN 0.788 nan 8.250 nan 0.000 0.430 184 T N -2.361 112.204 114.554 0.019 0.000 2.867 184 T HA -0.028 4.244 4.350 -0.130 0.000 0.268 184 T C 1.182 175.890 174.700 0.013 0.000 1.057 184 T CA 0.742 62.853 62.100 0.018 0.000 1.136 184 T CB -0.307 68.571 68.868 0.017 0.000 0.874 184 T HN 0.421 nan 8.240 nan 0.000 0.466 185 V N -2.075 117.845 119.914 0.009 0.000 3.078 185 V HA 0.566 4.608 4.120 -0.130 0.000 0.311 185 V C -1.578 174.516 176.094 0.000 0.000 1.138 185 V CA -1.619 60.683 62.300 0.004 0.000 1.007 185 V CB 1.635 33.458 31.823 0.000 0.000 1.045 185 V HN -0.075 nan 8.190 nan 0.000 0.432 186 D N 2.382 122.779 120.400 -0.004 0.000 2.660 186 D HA 0.421 4.983 4.640 -0.130 0.000 0.253 186 D C 0.453 176.740 176.300 -0.022 0.000 1.256 186 D CA 2.013 56.005 54.000 -0.013 0.000 0.914 186 D CB 0.260 41.048 40.800 -0.020 0.000 1.137 186 D HN 1.150 nan 8.370 nan 0.000 0.542 187 G N 2.121 110.909 108.800 -0.020 0.000 2.733 187 G HA2 0.646 4.528 3.960 -0.130 0.000 0.288 187 G HA3 0.646 4.528 3.960 -0.130 0.000 0.288 187 G C -2.816 172.063 174.900 -0.036 0.000 1.373 187 G CA -1.194 43.891 45.100 -0.026 0.000 0.895 187 G HN 0.197 nan 8.290 nan 0.000 0.479 188 P HA 0.217 nan 4.420 nan 0.000 0.271 188 P C -0.077 177.223 177.300 0.001 0.000 1.216 188 P CA 0.098 63.173 63.100 -0.041 0.000 0.771 188 P CB 2.029 33.708 31.700 -0.036 0.000 0.864 189 S N 1.376 117.094 115.700 0.030 0.000 2.728 189 S HA 0.280 4.672 4.470 -0.130 0.000 0.257 189 S C 1.560 176.245 174.600 0.142 0.000 1.060 189 S CA 0.781 59.030 58.200 0.081 0.000 1.126 189 S CB -0.564 62.697 63.200 0.101 0.000 1.099 189 S HN 0.715 nan 8.310 nan 0.000 0.617 190 G N 3.434 112.339 108.800 0.175 0.000 4.248 190 G HA2 -0.476 3.406 3.960 -0.130 0.000 0.339 190 G HA3 -0.476 3.406 3.960 -0.130 0.000 0.339 190 G C 1.300 176.387 174.900 0.313 0.000 1.818 190 G CA 1.502 46.757 45.100 0.259 0.000 1.889 190 G HN 0.489 nan 8.290 nan 0.000 0.876 191 K N 0.478 120.974 120.400 0.159 0.000 1.985 191 K HA 0.050 4.292 4.320 -0.130 0.000 0.210 191 K C 1.479 178.101 176.600 0.037 0.000 1.047 191 K CA 1.189 57.518 56.287 0.070 0.000 0.932 191 K CB -0.552 31.970 32.500 0.036 0.000 0.716 191 K HN 0.530 nan 8.250 nan 0.000 0.439 192 L N 0.910 122.191 121.223 0.097 0.000 2.356 192 L HA 0.203 4.465 4.340 -0.130 0.000 0.264 192 L C 0.613 177.625 176.870 0.236 0.000 1.029 192 L CA -0.734 54.152 54.840 0.077 0.000 0.897 192 L CB 0.890 42.970 42.059 0.034 0.000 1.256 192 L HN 0.063 nan 8.230 nan 0.000 0.444 193 W N 1.833 123.131 121.300 -0.004 0.000 2.318 193 W HA -0.153 4.426 4.660 -0.135 0.000 0.313 193 W C 2.296 178.817 176.519 0.003 0.000 1.221 193 W CA 0.919 58.264 57.345 0.000 0.000 1.266 193 W CB -0.544 28.917 29.460 0.001 0.000 1.150 193 W HN 0.514 nan 8.180 nan 0.000 0.496 194 R N -0.275 120.366 120.500 0.234 0.000 2.120 194 R HA -0.136 4.126 4.340 -0.130 0.000 0.234 194 R C 1.357 177.717 176.300 0.100 0.000 1.123 194 R CA 1.465 57.649 56.100 0.140 0.000 0.975 194 R CB -0.761 29.599 30.300 0.101 0.000 0.866 194 R HN 0.137 nan 8.270 nan 0.000 0.446 195 D N 0.001 120.458 120.400 0.094 0.000 2.350 195 D HA -0.053 4.509 4.640 -0.130 0.000 0.216 195 D C 1.703 178.038 176.300 0.059 0.000 0.968 195 D CA 0.991 55.030 54.000 0.064 0.000 0.894 195 D CB -0.123 40.706 40.800 0.049 0.000 0.909 195 D HN 0.417 nan 8.370 nan 0.000 0.520 196 G N 0.069 108.911 108.800 0.069 0.000 2.777 196 G HA2 -0.084 3.798 3.960 -0.130 0.000 0.211 196 G HA3 -0.084 3.798 3.960 -0.130 0.000 0.211 196 G C 0.904 175.818 174.900 0.024 0.000 1.149 196 G CA -0.225 44.898 45.100 0.039 0.000 0.785 196 G HN 0.029 nan 8.290 nan 0.000 0.536 197 R N 0.805 121.326 120.500 0.035 0.000 2.594 197 R HA 0.255 4.517 4.340 -0.130 0.000 0.272 197 R C 0.826 177.142 176.300 0.026 0.000 1.074 197 R CA -0.508 55.608 56.100 0.027 0.000 1.105 197 R CB -0.048 30.275 30.300 0.039 0.000 1.008 197 R HN 0.072 nan 8.270 nan 0.000 0.472 198 G N 0.913 109.724 108.800 0.019 0.000 2.097 198 G HA2 0.072 3.954 3.960 -0.130 0.000 0.256 198 G HA3 0.072 3.954 3.960 -0.130 0.000 0.256 198 G C 1.083 175.999 174.900 0.026 0.000 1.082 198 G CA 0.396 45.507 45.100 0.019 0.000 0.956 198 G HN 0.700 nan 8.290 nan 0.000 0.420 199 A N 3.554 126.391 122.820 0.028 0.000 1.877 199 A HA 0.146 4.388 4.320 -0.130 0.000 0.216 199 A C 2.751 180.354 177.584 0.031 0.000 1.186 199 A CA 2.255 54.313 52.037 0.035 0.000 0.620 199 A CB -0.509 18.512 19.000 0.036 0.000 0.822 199 A HN 1.385 nan 8.150 nan 0.000 0.443 200 A N -0.877 121.958 122.820 0.024 0.000 2.066 200 A HA -0.089 4.153 4.320 -0.130 0.000 0.218 200 A C 2.009 179.603 177.584 0.016 0.000 1.157 200 A CA 1.424 53.473 52.037 0.019 0.000 0.670 200 A CB -0.362 18.646 19.000 0.014 0.000 0.804 200 A HN 0.685 nan 8.150 nan 0.000 0.453 201 Q N -0.513 119.297 119.800 0.016 0.000 2.339 201 Q HA 0.071 4.333 4.340 -0.130 0.000 0.205 201 Q C -0.225 175.785 176.000 0.016 0.000 0.925 201 Q CA 0.483 56.294 55.803 0.013 0.000 0.898 201 Q CB 0.113 28.857 28.738 0.011 0.000 1.013 201 Q HN 0.726 nan 8.270 nan 0.000 0.504 202 N N -0.135 118.580 118.700 0.025 0.000 2.402 202 N HA 0.461 5.123 4.740 -0.130 0.000 0.294 202 N C -1.218 174.317 175.510 0.042 0.000 1.203 202 N CA -0.612 52.457 53.050 0.032 0.000 0.838 202 N CB 1.898 40.410 38.487 0.042 0.000 1.306 202 N HN -0.073 nan 8.380 nan 0.000 0.510 203 I N 1.593 122.188 120.570 0.041 0.000 2.312 203 I HA 0.346 4.438 4.170 -0.130 0.000 0.290 203 I C -0.723 175.467 176.117 0.122 0.000 1.008 203 I CA -0.365 60.969 61.300 0.056 0.000 1.226 203 I CB 0.606 38.590 38.000 -0.028 0.000 1.371 203 I HN 0.293 nan 8.210 nan 0.000 0.468 204 I N 8.767 129.439 120.570 0.170 0.000 2.382 204 I HA 0.342 4.434 4.170 -0.130 0.000 0.286 204 I C -2.388 173.855 176.117 0.210 0.000 1.002 204 I CA -2.090 59.311 61.300 0.167 0.000 1.135 204 I CB 1.712 39.775 38.000 0.105 0.000 1.288 204 I HN 0.217 nan 8.210 nan 0.000 0.448 205 P HA 0.312 nan 4.420 nan 0.000 0.271 205 P C -0.909 176.360 177.300 -0.051 0.000 1.216 205 P CA -0.144 62.965 63.100 0.015 0.000 0.776 205 P CB 1.072 32.798 31.700 0.044 0.000 0.881 206 A N 1.736 124.469 122.820 -0.145 0.000 2.606 206 A HA 0.660 4.902 4.320 -0.130 0.000 0.293 206 A C -0.422 177.080 177.584 -0.135 0.000 1.082 206 A CA -0.475 51.501 52.037 -0.101 0.000 0.685 206 A CB 0.990 19.948 19.000 -0.070 0.000 1.284 206 A HN 0.482 nan 8.150 nan 0.000 0.408 207 S N 0.015 115.654 115.700 -0.101 0.000 2.646 207 S HA 0.825 5.217 4.470 -0.130 0.000 0.276 207 S C -0.068 174.479 174.600 -0.088 0.000 1.222 207 S CA 0.048 58.189 58.200 -0.098 0.000 1.014 207 S CB 1.582 64.735 63.200 -0.079 0.000 0.991 207 S HN 1.807 nan 8.310 nan 0.000 0.533 208 T N -0.260 114.246 114.554 -0.079 0.000 3.097 208 T HA 0.560 4.832 4.350 -0.130 0.000 0.332 208 T C 0.462 175.130 174.700 -0.053 0.000 1.269 208 T CA -0.139 61.922 62.100 -0.066 0.000 1.076 208 T CB 0.982 69.814 68.868 -0.061 0.000 1.209 208 T HN 0.962 nan 8.240 nan 0.000 0.474 209 G N 1.564 110.336 108.800 -0.046 0.000 3.284 209 G HA2 0.439 4.321 3.960 -0.130 0.000 0.236 209 G HA3 0.439 4.321 3.960 -0.130 0.000 0.236 209 G C 1.444 176.323 174.900 -0.035 0.000 1.158 209 G CA 0.581 45.658 45.100 -0.040 0.000 0.774 209 G HN 0.982 nan 8.290 nan 0.000 0.545 210 A N 1.294 124.093 122.820 -0.034 0.000 1.883 210 A HA 0.154 4.396 4.320 -0.130 0.000 0.217 210 A C 2.755 180.319 177.584 -0.034 0.000 1.186 210 A CA 2.259 54.278 52.037 -0.031 0.000 0.624 210 A CB -0.648 18.336 19.000 -0.026 0.000 0.822 210 A HN 0.696 nan 8.150 nan 0.000 0.444 211 A N -0.421 122.379 122.820 -0.034 0.000 1.902 211 A HA -0.160 4.082 4.320 -0.130 0.000 0.217 211 A C 2.149 179.714 177.584 -0.033 0.000 1.181 211 A CA 1.991 54.009 52.037 -0.033 0.000 0.623 211 A CB -0.458 18.524 19.000 -0.029 0.000 0.818 211 A HN 0.559 nan 8.150 nan 0.000 0.443 212 K N -0.275 120.105 120.400 -0.033 0.000 2.097 212 K HA -0.060 4.183 4.320 -0.130 0.000 0.206 212 K C 2.055 178.634 176.600 -0.035 0.000 1.049 212 K CA 1.125 57.392 56.287 -0.033 0.000 0.933 212 K CB -0.306 32.175 32.500 -0.032 0.000 0.717 212 K HN 0.362 nan 8.250 nan 0.000 0.442 213 A N 0.630 123.430 122.820 -0.033 0.000 1.972 213 A HA -0.091 4.151 4.320 -0.130 0.000 0.219 213 A C 2.118 179.680 177.584 -0.036 0.000 1.169 213 A CA 1.354 53.371 52.037 -0.033 0.000 0.635 213 A CB -0.485 18.499 19.000 -0.027 0.000 0.810 213 A HN 0.176 nan 8.150 nan 0.000 0.446 214 V N -0.091 119.802 119.914 -0.034 0.000 2.568 214 V HA -0.202 3.840 4.120 -0.130 0.000 0.253 214 V C 2.600 178.668 176.094 -0.043 0.000 1.072 214 V CA 1.782 64.062 62.300 -0.034 0.000 1.084 214 V CB -1.170 30.633 31.823 -0.033 0.000 0.676 214 V HN 0.635 nan 8.190 nan 0.000 0.469 215 G N -0.929 107.843 108.800 -0.047 0.000 2.679 215 G HA2 -0.193 3.689 3.960 -0.130 0.000 0.212 215 G HA3 -0.193 3.689 3.960 -0.130 0.000 0.212 215 G C 1.562 176.431 174.900 -0.050 0.000 1.137 215 G CA 0.513 45.580 45.100 -0.054 0.000 0.787 215 G HN 0.431 nan 8.290 nan 0.000 0.534 216 K N 0.088 120.458 120.400 -0.050 0.000 2.276 216 K HA 0.109 4.351 4.320 -0.130 0.000 0.198 216 K C 2.442 179.000 176.600 -0.070 0.000 1.052 216 K CA 0.822 57.074 56.287 -0.060 0.000 0.984 216 K CB 0.103 32.564 32.500 -0.065 0.000 0.836 216 K HN 0.198 nan 8.250 nan 0.000 0.490 217 V N -1.502 118.377 119.914 -0.059 0.000 3.235 217 V HA 0.341 4.383 4.120 -0.130 0.000 0.259 217 V C 0.646 176.725 176.094 -0.025 0.000 1.133 217 V CA 0.472 62.741 62.300 -0.051 0.000 1.128 217 V CB -0.230 31.576 31.823 -0.027 0.000 0.757 217 V HN 0.018 nan 8.190 nan 0.000 0.469 218 I N 0.907 121.459 120.570 -0.029 0.000 2.698 218 I HA 0.337 4.429 4.170 -0.130 0.000 0.276 218 I C -1.962 174.130 176.117 -0.041 0.000 1.166 218 I CA -1.674 59.613 61.300 -0.022 0.000 1.101 218 I CB 1.780 39.766 38.000 -0.024 0.000 1.305 218 I HN 0.015 nan 8.210 nan 0.000 0.526 219 P HA -0.233 nan 4.420 nan 0.000 0.218 219 P C 1.141 178.421 177.300 -0.035 0.000 1.154 219 P CA 1.614 64.696 63.100 -0.030 0.000 0.872 219 P CB 0.229 31.918 31.700 -0.018 0.000 0.790 220 E N -1.010 119.174 120.200 -0.026 0.000 2.265 220 E HA -0.107 4.165 4.350 -0.130 0.000 0.196 220 E C 1.486 178.009 176.600 -0.129 0.000 0.996 220 E CA 0.682 57.066 56.400 -0.027 0.000 0.832 220 E CB -0.408 29.345 29.700 0.088 0.000 0.756 220 E HN 0.349 nan 8.360 nan 0.000 0.491 221 L N 0.851 121.970 121.223 -0.173 0.000 2.607 221 L HA 0.090 4.352 4.340 -0.130 0.000 0.228 221 L C 0.615 177.426 176.870 -0.099 0.000 1.123 221 L CA -0.473 54.252 54.840 -0.191 0.000 0.890 221 L CB -0.224 41.703 42.059 -0.220 0.000 1.103 221 L HN 0.001 nan 8.230 nan 0.000 0.468 222 N N 1.165 119.823 118.700 -0.071 0.000 2.411 222 N HA 0.105 4.767 4.740 -0.130 0.000 0.265 222 N C 1.192 176.678 175.510 -0.040 0.000 1.266 222 N CA 1.357 54.378 53.050 -0.049 0.000 0.889 222 N CB 0.560 39.024 38.487 -0.038 0.000 1.069 222 N HN 0.304 nan 8.380 nan 0.000 0.476 223 G N 3.081 111.860 108.800 -0.035 0.000 2.179 223 G HA2 -0.299 3.583 3.960 -0.130 0.000 0.260 223 G HA3 -0.299 3.583 3.960 -0.130 0.000 0.260 223 G C 0.646 175.532 174.900 -0.023 0.000 0.977 223 G CA 0.570 45.654 45.100 -0.026 0.000 0.641 223 G HN 0.654 nan 8.290 nan 0.000 0.533 224 K N -0.662 119.719 120.400 -0.031 0.000 2.358 224 K HA 0.512 4.754 4.320 -0.130 0.000 0.200 224 K C 0.403 176.994 176.600 -0.016 0.000 1.030 224 K CA 0.161 56.434 56.287 -0.023 0.000 1.097 224 K CB 0.722 33.199 32.500 -0.039 0.000 0.862 224 K HN 0.381 nan 8.250 nan 0.000 0.534 225 L N -0.197 121.012 121.223 -0.022 0.000 2.445 225 L HA 0.457 4.719 4.340 -0.130 0.000 0.262 225 L C -0.529 176.329 176.870 -0.019 0.000 0.974 225 L CA -0.687 54.143 54.840 -0.017 0.000 0.822 225 L CB 2.478 44.522 42.059 -0.025 0.000 1.339 225 L HN -0.179 nan 8.230 nan 0.000 0.409 226 T N 0.433 114.978 114.554 -0.015 0.000 2.718 226 T HA 0.825 5.097 4.350 -0.130 0.000 0.306 226 T C -1.094 173.592 174.700 -0.023 0.000 1.485 226 T CA 0.193 62.279 62.100 -0.022 0.000 0.997 226 T CB 2.058 70.913 68.868 -0.022 0.000 1.504 226 T HN 1.019 nan 8.240 nan 0.000 0.497 227 G N 0.798 109.578 108.800 -0.035 0.000 2.428 227 G HA2 0.594 4.476 3.960 -0.130 0.000 0.304 227 G HA3 0.594 4.476 3.960 -0.130 0.000 0.304 227 G C -1.537 173.320 174.900 -0.071 0.000 1.303 227 G CA -0.095 44.979 45.100 -0.044 0.000 0.825 227 G HN 1.076 nan 8.290 nan 0.000 0.484 228 M N -1.569 117.970 119.600 -0.103 0.000 3.223 228 M HA 0.987 5.389 4.480 -0.130 0.000 0.282 228 M C -0.395 175.787 176.300 -0.196 0.000 1.346 228 M CA -0.723 54.480 55.300 -0.161 0.000 0.789 228 M CB 1.260 33.731 32.600 -0.216 0.000 1.724 228 M HN 1.958 nan 8.290 nan 0.000 0.447 229 A N -0.273 122.376 122.820 -0.285 0.000 2.569 229 A HA 0.920 5.162 4.320 -0.130 0.000 0.290 229 A C -2.048 175.292 177.584 -0.408 0.000 1.136 229 A CA -0.586 51.312 52.037 -0.231 0.000 0.710 229 A CB 1.335 20.292 19.000 -0.071 0.000 1.303 229 A HN 0.691 nan 8.150 nan 0.000 0.413 230 F N 0.632 120.607 119.950 0.041 0.000 2.539 230 F HA 0.495 4.953 4.527 -0.115 0.000 0.328 230 F C 0.441 176.277 175.800 0.060 0.000 1.148 230 F CA -0.286 57.737 58.000 0.037 0.000 0.940 230 F CB 2.138 41.155 39.000 0.028 0.000 1.194 230 F HN 0.525 nan 8.300 nan 0.000 0.438 231 R N 2.872 123.507 120.500 0.226 0.000 2.265 231 R HA 0.693 4.955 4.340 -0.130 0.000 0.314 231 R C -0.721 175.670 176.300 0.150 0.000 1.053 231 R CA -0.741 55.460 56.100 0.169 0.000 0.931 231 R CB 1.336 31.699 30.300 0.105 0.000 1.024 231 R HN 0.476 nan 8.270 nan 0.000 0.457 232 V N -0.004 119.986 119.914 0.127 0.000 2.960 232 V HA 0.534 4.576 4.120 -0.130 0.000 0.315 232 V C -2.322 173.810 176.094 0.063 0.000 1.087 232 V CA -2.696 59.653 62.300 0.082 0.000 0.982 232 V CB 1.998 33.860 31.823 0.065 0.000 1.039 232 V HN 0.662 nan 8.190 nan 0.000 0.437 233 P HA 0.151 nan 4.420 nan 0.000 0.231 233 P C 0.021 177.334 177.300 0.022 0.000 1.756 233 P CA 0.439 63.557 63.100 0.031 0.000 0.990 233 P CB -0.936 30.777 31.700 0.022 0.000 1.973 234 T N -2.175 112.393 114.554 0.024 0.000 2.863 234 T HA 0.432 4.704 4.350 -0.130 0.000 0.285 234 T C -1.839 172.861 174.700 0.001 0.000 1.009 234 T CA -2.287 59.818 62.100 0.008 0.000 0.989 234 T CB 2.230 71.105 68.868 0.012 0.000 1.004 234 T HN -0.144 nan 8.240 nan 0.000 0.455 235 P HA -0.010 nan 4.420 nan 0.000 0.217 235 P C 0.178 177.457 177.300 -0.035 0.000 1.150 235 P CA 1.013 64.097 63.100 -0.027 0.000 0.832 235 P CB 0.101 31.769 31.700 -0.052 0.000 0.787 236 N N -2.422 116.244 118.700 -0.056 0.000 2.823 236 N HA 0.362 5.024 4.740 -0.130 0.000 0.251 236 N C -1.916 173.550 175.510 -0.073 0.000 1.392 236 N CA -0.491 52.520 53.050 -0.065 0.000 0.864 236 N CB 1.320 39.754 38.487 -0.087 0.000 1.481 236 N HN -0.255 nan 8.380 nan 0.000 0.508 237 V N 0.140 119.991 119.914 -0.106 0.000 3.322 237 V HA -0.097 3.945 4.120 -0.130 0.000 0.477 237 V C -0.735 175.244 176.094 -0.191 0.000 0.682 237 V CA 0.314 62.553 62.300 -0.102 0.000 2.020 237 V CB -1.500 30.341 31.823 0.030 0.000 2.473 237 V HN 0.776 nan 8.190 nan 0.000 0.500 238 S N 2.486 117.916 115.700 -0.449 0.000 2.709 238 S HA 0.934 5.326 4.470 -0.130 0.000 0.302 238 S C -0.482 173.969 174.600 -0.247 0.000 1.127 238 S CA -0.272 57.623 58.200 -0.509 0.000 0.905 238 S CB 2.565 65.113 63.200 -1.086 0.000 1.151 238 S HN 1.700 nan 8.310 nan 0.000 0.510 239 V N 1.216 121.061 119.914 -0.114 0.000 2.808 239 V HA 0.628 4.670 4.120 -0.130 0.000 0.308 239 V C -1.335 174.744 176.094 -0.025 0.000 1.099 239 V CA -0.494 61.690 62.300 -0.193 0.000 0.920 239 V CB 1.889 33.187 31.823 -0.875 0.000 1.014 239 V HN 0.669 nan 8.190 nan 0.000 0.425 240 V N 5.252 125.140 119.914 -0.044 0.000 2.509 240 V HA 0.485 4.527 4.120 -0.130 0.000 0.284 240 V C -0.403 175.611 176.094 -0.132 0.000 1.047 240 V CA -0.211 62.056 62.300 -0.055 0.000 0.952 240 V CB 1.724 33.489 31.823 -0.097 0.000 0.988 240 V HN 0.945 nan 8.190 nan 0.000 0.469 241 D N 4.869 125.220 120.400 -0.081 0.000 2.454 241 D HA 0.272 4.834 4.640 -0.130 0.000 0.247 241 D C -1.052 175.220 176.300 -0.048 0.000 1.129 241 D CA -0.426 53.523 54.000 -0.085 0.000 0.877 241 D CB 1.513 42.277 40.800 -0.061 0.000 1.082 241 D HN 0.331 nan 8.370 nan 0.000 0.537 242 L N 3.634 124.831 121.223 -0.043 0.000 2.262 242 L HA 0.478 4.740 4.340 -0.130 0.000 0.288 242 L C -0.651 176.198 176.870 -0.034 0.000 1.035 242 L CA -0.071 54.757 54.840 -0.020 0.000 0.820 242 L CB 1.530 43.593 42.059 0.007 0.000 1.204 242 L HN 0.161 nan 8.230 nan 0.000 0.424 243 T N 5.156 119.682 114.554 -0.047 0.000 2.743 243 T HA 0.533 4.805 4.350 -0.130 0.000 0.292 243 T C -0.442 174.237 174.700 -0.035 0.000 0.972 243 T CA -0.354 61.677 62.100 -0.115 0.000 0.967 243 T CB 0.070 68.859 68.868 -0.131 0.000 0.926 243 T HN 0.804 nan 8.240 nan 0.000 0.459 244 C N 2.778 122.060 119.300 -0.030 0.000 2.898 244 C HA 0.758 5.140 4.460 -0.130 0.000 0.304 244 C C -0.343 174.773 174.990 0.211 0.000 1.237 244 C CA -1.408 57.669 59.018 0.099 0.000 1.529 244 C CB 1.360 29.154 27.740 0.091 0.000 2.021 244 C HN 0.801 nan 8.230 nan 0.000 0.474 245 R N 1.512 122.180 120.500 0.281 0.000 2.265 245 R HA 0.666 4.928 4.340 -0.130 0.000 0.319 245 R C -1.026 175.415 176.300 0.235 0.000 1.006 245 R CA -0.384 55.910 56.100 0.324 0.000 0.880 245 R CB 0.899 31.340 30.300 0.235 0.000 1.077 245 R HN 0.811 nan 8.270 nan 0.000 0.454 246 L N 2.775 124.149 121.223 0.251 0.000 2.325 246 L HA 0.256 4.518 4.340 -0.130 0.000 0.279 246 L C 1.635 178.696 176.870 0.319 0.000 1.054 246 L CA -0.281 54.702 54.840 0.239 0.000 0.804 246 L CB 1.664 43.805 42.059 0.136 0.000 1.200 246 L HN 0.711 nan 8.230 nan 0.000 0.436 247 E N 1.966 122.324 120.200 0.263 0.000 2.028 247 E HA -0.044 4.228 4.350 -0.130 0.000 0.190 247 E C 0.037 176.820 176.600 0.304 0.000 0.984 247 E CA 0.920 57.461 56.400 0.235 0.000 0.800 247 E CB 0.421 30.218 29.700 0.162 0.000 0.758 247 E HN 0.483 nan 8.360 nan 0.000 0.448 248 K N 0.659 121.213 120.400 0.256 0.000 2.172 248 K HA 0.407 4.649 4.320 -0.130 0.000 0.276 248 K C -0.697 175.938 176.600 0.059 0.000 1.013 248 K CA -0.394 56.026 56.287 0.222 0.000 0.913 248 K CB 1.759 34.383 32.500 0.208 0.000 1.055 248 K HN 0.121 nan 8.250 nan 0.000 0.461 249 A N 1.847 124.624 122.820 -0.072 0.000 2.546 249 A HA 0.370 4.612 4.320 -0.130 0.000 0.243 249 A C -0.226 177.210 177.584 -0.247 0.000 1.063 249 A CA 0.114 51.897 52.037 -0.423 0.000 0.757 249 A CB -0.098 18.783 19.000 -0.199 0.000 0.991 249 A HN 0.719 nan 8.150 nan 0.000 0.503 250 A N 4.075 126.658 122.820 -0.394 0.000 2.446 250 A HA 0.577 4.819 4.320 -0.130 0.000 0.282 250 A C -0.140 177.248 177.584 -0.326 0.000 1.102 250 A CA -0.849 50.891 52.037 -0.496 0.000 0.737 250 A CB 0.718 18.965 19.000 -1.255 0.000 1.212 250 A HN 0.702 nan 8.150 nan 0.000 0.434 251 K N 1.271 121.564 120.400 -0.177 0.000 2.319 251 K HA 0.048 4.290 4.320 -0.130 0.000 0.265 251 K C 0.611 177.179 176.600 -0.054 0.000 1.000 251 K CA -0.132 56.116 56.287 -0.066 0.000 0.943 251 K CB 0.450 32.942 32.500 -0.013 0.000 0.950 251 K HN 0.750 nan 8.250 nan 0.000 0.485 252 Y N 1.787 122.043 120.300 -0.073 0.000 2.207 252 Y HA -0.265 4.207 4.550 -0.131 0.000 0.287 252 Y C 1.431 177.338 175.900 0.011 0.000 1.156 252 Y CA 1.949 60.030 58.100 -0.031 0.000 1.182 252 Y CB 0.083 38.548 38.460 0.008 0.000 0.979 252 Y HN 0.645 nan 8.280 nan 0.000 0.521 253 D N -0.113 120.336 120.400 0.082 0.000 2.149 253 D HA -0.176 4.386 4.640 -0.130 0.000 0.198 253 D C 1.691 177.972 176.300 -0.032 0.000 0.990 253 D CA 1.619 55.644 54.000 0.042 0.000 0.839 253 D CB -0.253 40.587 40.800 0.066 0.000 0.948 253 D HN 0.432 nan 8.370 nan 0.000 0.460 254 D N -0.224 120.150 120.400 -0.045 0.000 2.183 254 D HA -0.032 4.530 4.640 -0.130 0.000 0.203 254 D C 2.288 178.584 176.300 -0.006 0.000 0.969 254 D CA 0.246 54.243 54.000 -0.005 0.000 0.842 254 D CB 0.045 40.878 40.800 0.056 0.000 0.957 254 D HN 0.289 nan 8.370 nan 0.000 0.484 255 I N 1.101 121.569 120.570 -0.170 0.000 2.179 255 I HA -0.263 3.829 4.170 -0.130 0.000 0.242 255 I C 2.272 178.208 176.117 -0.302 0.000 1.088 255 I CA 1.146 62.313 61.300 -0.221 0.000 1.357 255 I CB -0.097 37.644 38.000 -0.431 0.000 1.051 255 I HN -0.083 nan 8.210 nan 0.000 0.409 256 K N 0.739 120.967 120.400 -0.286 0.000 2.032 256 K HA -0.265 3.977 4.320 -0.130 0.000 0.209 256 K C 2.122 178.578 176.600 -0.240 0.000 1.048 256 K CA 1.603 57.830 56.287 -0.101 0.000 0.927 256 K CB -0.228 32.350 32.500 0.131 0.000 0.712 256 K HN 0.021 nan 8.250 nan 0.000 0.441 257 K N 1.223 121.511 120.400 -0.186 0.000 2.001 257 K HA -0.164 4.078 4.320 -0.130 0.000 0.214 257 K C 1.926 178.352 176.600 -0.289 0.000 1.050 257 K CA 1.522 57.682 56.287 -0.210 0.000 0.934 257 K CB -0.656 31.775 32.500 -0.115 0.000 0.718 257 K HN -0.060 nan 8.250 nan 0.000 0.443 258 V N 0.044 119.786 119.914 -0.287 0.000 2.324 258 V HA -0.259 3.783 4.120 -0.130 0.000 0.250 258 V C 2.252 178.093 176.094 -0.423 0.000 1.060 258 V CA 1.964 63.990 62.300 -0.457 0.000 1.042 258 V CB -0.275 31.182 31.823 -0.609 0.000 0.650 258 V HN 0.235 nan 8.190 nan 0.000 0.450 259 V N -0.342 119.327 119.914 -0.408 0.000 2.358 259 V HA -0.256 3.786 4.120 -0.130 0.000 0.246 259 V C 2.348 178.235 176.094 -0.346 0.000 1.047 259 V CA 2.267 64.340 62.300 -0.379 0.000 1.035 259 V CB -0.674 30.788 31.823 -0.601 0.000 0.658 259 V HN 0.577 nan 8.190 nan 0.000 0.452 260 K N 0.174 120.209 120.400 -0.609 0.000 2.032 260 K HA -0.287 3.955 4.320 -0.130 0.000 0.209 260 K C 2.325 178.721 176.600 -0.340 0.000 1.048 260 K CA 2.095 57.921 56.287 -0.769 0.000 0.927 260 K CB -0.230 31.626 32.500 -1.074 0.000 0.712 260 K HN 0.521 nan 8.250 nan 0.000 0.441 261 Q N -0.110 119.521 119.800 -0.281 0.000 2.096 261 Q HA -0.189 4.073 4.340 -0.130 0.000 0.204 261 Q C 1.858 177.793 176.000 -0.108 0.000 0.982 261 Q CA 1.673 57.376 55.803 -0.167 0.000 0.850 261 Q CB -0.196 28.447 28.738 -0.158 0.000 0.901 261 Q HN 0.463 nan 8.270 nan 0.000 0.422 262 A N 0.543 123.291 122.820 -0.120 0.000 1.930 262 A HA -0.166 4.076 4.320 -0.130 0.000 0.217 262 A C 2.183 179.761 177.584 -0.009 0.000 1.175 262 A CA 1.743 53.751 52.037 -0.049 0.000 0.627 262 A CB -0.704 18.266 19.000 -0.051 0.000 0.815 262 A HN 0.605 nan 8.150 nan 0.000 0.443 263 S N -0.173 115.520 115.700 -0.012 0.000 2.453 263 S HA -0.088 4.304 4.470 -0.130 0.000 0.231 263 S C 1.325 175.960 174.600 0.060 0.000 1.005 263 S CA 1.220 59.453 58.200 0.055 0.000 0.949 263 S CB -0.321 62.939 63.200 0.101 0.000 0.774 263 S HN 0.684 nan 8.310 nan 0.000 0.510 264 E N 0.651 120.860 120.200 0.015 0.000 2.452 264 E HA 0.246 4.518 4.350 -0.130 0.000 0.197 264 E C 1.401 178.014 176.600 0.021 0.000 1.022 264 E CA 0.329 56.742 56.400 0.022 0.000 0.890 264 E CB 0.334 30.030 29.700 -0.006 0.000 0.918 264 E HN 0.662 nan 8.360 nan 0.000 0.496 265 G N 1.749 110.559 108.800 0.016 0.000 2.851 265 G HA2 0.039 3.921 3.960 -0.130 0.000 0.208 265 G HA3 0.039 3.921 3.960 -0.130 0.000 0.208 265 G C -1.384 173.533 174.900 0.029 0.000 1.894 265 G CA -0.230 44.881 45.100 0.018 0.000 0.732 265 G HN -0.047 nan 8.290 nan 0.000 0.802 266 P HA -0.019 nan 4.420 nan 0.000 0.217 266 P C 1.201 178.532 177.300 0.050 0.000 1.148 266 P CA 1.088 64.211 63.100 0.038 0.000 0.828 266 P CB 0.160 31.880 31.700 0.033 0.000 0.783 267 L N -1.191 120.064 121.223 0.053 0.000 2.818 267 L HA 0.232 4.494 4.340 -0.130 0.000 0.243 267 L C 1.186 178.112 176.870 0.093 0.000 1.185 267 L CA -0.523 54.358 54.840 0.069 0.000 0.988 267 L CB -0.224 41.878 42.059 0.070 0.000 1.292 267 L HN -0.107 nan 8.230 nan 0.000 0.519 268 K N 0.889 121.339 120.400 0.083 0.000 2.511 268 K HA 0.114 4.356 4.320 -0.130 0.000 0.280 268 K C 1.280 177.945 176.600 0.108 0.000 1.008 268 K CA 1.143 57.496 56.287 0.111 0.000 1.050 268 K CB 0.331 32.879 32.500 0.079 0.000 0.889 268 K HN 0.272 nan 8.250 nan 0.000 0.484 269 G N 3.740 112.645 108.800 0.176 0.000 2.284 269 G HA2 -0.251 3.631 3.960 -0.130 0.000 0.247 269 G HA3 -0.251 3.631 3.960 -0.130 0.000 0.247 269 G C 0.632 175.555 174.900 0.038 0.000 1.012 269 G CA 0.296 45.398 45.100 0.003 0.000 0.618 269 G HN 0.538 nan 8.290 nan 0.000 0.521 270 I N -0.463 120.205 120.570 0.163 0.000 2.681 270 I HA 0.396 4.488 4.170 -0.130 0.000 0.247 270 I C 1.053 177.327 176.117 0.261 0.000 1.091 270 I CA 0.429 61.821 61.300 0.153 0.000 1.442 270 I CB -0.810 37.238 38.000 0.080 0.000 1.219 270 I HN 0.248 nan 8.210 nan 0.000 0.451 271 L N 1.583 122.942 121.223 0.227 0.000 2.287 271 L HA 0.699 4.961 4.340 -0.130 0.000 0.287 271 L C 0.138 177.102 176.870 0.158 0.000 1.022 271 L CA -0.082 54.867 54.840 0.181 0.000 0.814 271 L CB 0.986 43.117 42.059 0.119 0.000 1.217 271 L HN 0.125 nan 8.230 nan 0.000 0.420 272 G N 3.343 112.158 108.800 0.025 0.000 2.511 272 G HA2 0.446 4.328 3.960 -0.130 0.000 0.316 272 G HA3 0.446 4.328 3.960 -0.130 0.000 0.316 272 G C -2.036 172.950 174.900 0.144 0.000 1.210 272 G CA -0.340 44.664 45.100 -0.159 0.000 0.969 272 G HN 0.618 nan 8.290 nan 0.000 0.492 273 Y N -0.641 119.680 120.300 0.036 0.000 2.441 273 Y HA 0.606 5.078 4.550 -0.130 0.000 0.334 273 Y C -0.504 175.486 175.900 0.150 0.000 1.061 273 Y CA -0.660 57.531 58.100 0.151 0.000 1.032 273 Y CB 2.441 40.968 38.460 0.111 0.000 1.266 273 Y HN 0.795 nan 8.280 nan 0.000 0.441 274 T N 4.035 118.319 114.554 -0.451 0.000 2.894 274 T HA 0.382 4.654 4.350 -0.130 0.000 0.309 274 T C -0.592 173.877 174.700 -0.384 0.000 1.208 274 T CA -0.435 61.505 62.100 -0.265 0.000 1.016 274 T CB 1.632 70.496 68.868 -0.007 0.000 1.192 274 T HN 0.846 nan 8.240 nan 0.000 0.491 275 E N 1.009 121.110 120.200 -0.165 0.000 2.601 275 E HA 0.169 4.441 4.350 -0.130 0.000 0.219 275 E C -0.662 175.926 176.600 -0.020 0.000 0.964 275 E CA -0.422 55.933 56.400 -0.075 0.000 1.050 275 E CB 0.594 30.310 29.700 0.027 0.000 1.068 275 E HN 0.533 nan 8.360 nan 0.000 0.496 276 D N 1.745 122.130 120.400 -0.025 0.000 2.360 276 D HA 0.028 4.590 4.640 -0.130 0.000 0.242 276 D C 0.503 176.792 176.300 -0.018 0.000 1.184 276 D CA 0.177 54.162 54.000 -0.024 0.000 0.930 276 D CB 0.661 41.432 40.800 -0.049 0.000 1.161 276 D HN -0.139 nan 8.370 nan 0.000 0.447 277 Q N 0.921 120.706 119.800 -0.026 0.000 3.184 277 Q HA 0.153 4.415 4.340 -0.130 0.000 0.288 277 Q C -0.143 175.829 176.000 -0.047 0.000 1.412 277 Q CA -0.234 55.558 55.803 -0.018 0.000 0.991 277 Q CB -0.553 28.173 28.738 -0.020 0.000 1.688 277 Q HN 0.279 nan 8.270 nan 0.000 0.554 278 V N -1.165 118.720 119.914 -0.048 0.000 3.083 278 V HA 0.705 4.747 4.120 -0.130 0.000 0.306 278 V C 0.521 176.528 176.094 -0.145 0.000 1.077 278 V CA -0.812 61.399 62.300 -0.148 0.000 1.073 278 V CB 1.378 33.084 31.823 -0.194 0.000 1.081 278 V HN 0.208 nan 8.190 nan 0.000 0.474 279 V N -0.170 119.562 119.914 -0.302 0.000 3.141 279 V HA 0.626 4.668 4.120 -0.130 0.000 0.312 279 V C 1.316 177.053 176.094 -0.594 0.000 1.157 279 V CA 0.043 62.158 62.300 -0.309 0.000 1.041 279 V CB 0.896 32.632 31.823 -0.144 0.000 1.071 279 V HN 1.323 nan 8.190 nan 0.000 0.441 280 S N -0.250 115.115 115.700 -0.559 0.000 2.381 280 S HA -0.270 4.122 4.470 -0.130 0.000 0.230 280 S C 1.694 176.165 174.600 -0.216 0.000 1.052 280 S CA 2.149 60.101 58.200 -0.414 0.000 1.068 280 S CB -1.434 61.773 63.200 0.011 0.000 0.918 280 S HN 0.990 nan 8.310 nan 0.000 0.448 281 C N 2.270 121.455 119.300 -0.192 0.000 2.410 281 C HA -0.042 4.340 4.460 -0.130 0.000 0.281 281 C C 2.221 177.062 174.990 -0.248 0.000 1.318 281 C CA 0.714 59.627 59.018 -0.174 0.000 1.776 281 C CB -1.534 26.117 27.740 -0.148 0.000 1.942 281 C HN 0.575 nan 8.230 nan 0.000 0.508 282 D N -0.110 120.055 120.400 -0.392 0.000 2.378 282 D HA -0.047 4.515 4.640 -0.130 0.000 0.222 282 D C 1.033 176.864 176.300 -0.782 0.000 0.980 282 D CA 1.034 54.685 54.000 -0.582 0.000 0.907 282 D CB -0.166 40.196 40.800 -0.730 0.000 0.899 282 D HN 0.494 nan 8.370 nan 0.000 0.527 283 F N 0.111 119.920 119.950 -0.235 0.000 2.661 283 F HA 0.146 4.597 4.527 -0.126 0.000 0.306 283 F C 0.909 176.666 175.800 -0.071 0.000 1.094 283 F CA -0.713 57.211 58.000 -0.125 0.000 1.254 283 F CB -0.194 38.739 39.000 -0.112 0.000 1.040 283 F HN -0.252 nan 8.300 nan 0.000 0.562 284 N N 0.825 119.507 118.700 -0.029 0.000 2.452 284 N HA -0.024 4.638 4.740 -0.130 0.000 0.266 284 N C 0.397 175.844 175.510 -0.106 0.000 1.209 284 N CA 0.645 53.660 53.050 -0.059 0.000 0.929 284 N CB 0.356 38.761 38.487 -0.136 0.000 1.063 284 N HN 0.122 nan 8.380 nan 0.000 0.472 285 S N 0.722 116.340 115.700 -0.137 0.000 3.361 285 S HA -0.173 4.219 4.470 -0.130 0.000 0.288 285 S C -0.369 174.147 174.600 -0.141 0.000 1.269 285 S CA 0.550 58.390 58.200 -0.600 0.000 0.976 285 S CB -1.192 61.608 63.200 -0.668 0.000 1.162 285 S HN 0.822 nan 8.310 nan 0.000 0.643 286 D N 2.093 122.568 120.400 0.125 0.000 2.312 286 D HA 0.269 4.831 4.640 -0.130 0.000 0.252 286 D C 1.377 177.895 176.300 0.364 0.000 1.150 286 D CA 0.732 54.893 54.000 0.268 0.000 0.870 286 D CB 1.245 42.279 40.800 0.390 0.000 1.153 286 D HN 0.394 nan 8.370 nan 0.000 0.457 287 T N 0.600 115.325 114.554 0.286 0.000 3.148 287 T HA -0.021 4.251 4.350 -0.130 0.000 0.253 287 T C 1.033 175.781 174.700 0.080 0.000 1.134 287 T CA 0.173 62.383 62.100 0.183 0.000 1.051 287 T CB -0.202 68.698 68.868 0.054 0.000 0.959 287 T HN 0.388 nan 8.240 nan 0.000 0.525 288 H N 1.222 120.414 119.070 0.203 0.000 2.771 288 H HA 0.250 4.727 4.556 -0.132 0.000 0.364 288 H C 0.954 176.390 175.328 0.180 0.000 1.133 288 H CA 0.101 56.254 56.048 0.175 0.000 1.423 288 H CB 1.300 31.181 29.762 0.198 0.000 1.425 288 H HN 0.209 nan 8.280 nan 0.000 0.606 289 S N 0.660 116.516 115.700 0.261 0.000 2.446 289 S HA -0.019 4.373 4.470 -0.130 0.000 0.225 289 S C 0.768 175.476 174.600 0.181 0.000 1.016 289 S CA 0.338 58.657 58.200 0.199 0.000 0.943 289 S CB 0.335 63.611 63.200 0.125 0.000 0.786 289 S HN 0.608 nan 8.310 nan 0.000 0.508 290 S N 0.422 116.237 115.700 0.193 0.000 2.563 290 S HA 0.448 4.840 4.470 -0.130 0.000 0.279 290 S C -1.533 173.144 174.600 0.128 0.000 1.155 290 S CA -0.554 57.722 58.200 0.126 0.000 0.928 290 S CB 1.573 64.807 63.200 0.057 0.000 1.107 290 S HN -0.002 nan 8.310 nan 0.000 0.462 291 T N 4.775 119.373 114.554 0.073 0.000 2.892 291 T HA 0.355 4.627 4.350 -0.130 0.000 0.311 291 T C -0.699 174.065 174.700 0.107 0.000 1.033 291 T CA -0.269 61.866 62.100 0.058 0.000 0.991 291 T CB 0.138 69.003 68.868 -0.005 0.000 0.981 291 T HN 0.547 nan 8.240 nan 0.000 0.457 292 F N 3.846 123.812 119.950 0.027 0.000 2.578 292 F HA 0.169 4.617 4.527 -0.132 0.000 0.381 292 F C 0.595 176.387 175.800 -0.013 0.000 1.069 292 F CA -0.291 57.721 58.000 0.020 0.000 1.231 292 F CB 0.433 39.491 39.000 0.096 0.000 1.086 292 F HN 0.384 nan 8.300 nan 0.000 0.564 293 D N 5.925 125.975 120.400 -0.584 0.000 2.467 293 D HA 0.302 4.864 4.640 -0.130 0.000 0.220 293 D C 0.732 176.648 176.300 -0.640 0.000 1.103 293 D CA 0.203 53.998 54.000 -0.343 0.000 0.886 293 D CB 1.358 42.142 40.800 -0.027 0.000 1.025 293 D HN 0.721 nan 8.370 nan 0.000 0.514 294 A N 3.256 125.804 122.820 -0.454 0.000 1.865 294 A HA -0.100 4.142 4.320 -0.130 0.000 0.217 294 A C 2.014 179.636 177.584 0.063 0.000 1.191 294 A CA 1.871 53.851 52.037 -0.095 0.000 0.623 294 A CB -0.883 18.176 19.000 0.098 0.000 0.826 294 A HN 0.581 nan 8.150 nan 0.000 0.444 295 G N -1.207 107.597 108.800 0.006 0.000 2.471 295 G HA2 0.116 3.998 3.960 -0.130 0.000 0.219 295 G HA3 0.116 3.998 3.960 -0.130 0.000 0.219 295 G C 1.506 176.384 174.900 -0.036 0.000 1.125 295 G CA 1.252 46.358 45.100 0.010 0.000 0.775 295 G HN 0.816 nan 8.290 nan 0.000 0.548 296 A N 0.430 123.215 122.820 -0.058 0.000 1.975 296 A HA 0.465 4.707 4.320 -0.130 0.000 0.215 296 A C 1.779 179.292 177.584 -0.118 0.000 1.170 296 A CA 1.039 53.033 52.037 -0.071 0.000 0.656 296 A CB -0.491 18.477 19.000 -0.054 0.000 0.821 296 A HN 0.521 nan 8.150 nan 0.000 0.449 297 G N -1.027 107.700 108.800 -0.121 0.000 2.651 297 G HA2 0.461 4.343 3.960 -0.130 0.000 0.260 297 G HA3 0.461 4.343 3.960 -0.130 0.000 0.260 297 G C -0.493 174.260 174.900 -0.246 0.000 1.216 297 G CA -0.043 45.003 45.100 -0.090 0.000 0.913 297 G HN 0.591 nan 8.290 nan 0.000 0.535 298 I N -0.874 119.559 120.570 -0.229 0.000 2.787 298 I HA 0.607 4.700 4.170 -0.130 0.000 0.294 298 I C -0.587 175.408 176.117 -0.203 0.000 1.365 298 I CA -0.966 60.139 61.300 -0.325 0.000 1.029 298 I CB 2.010 39.885 38.000 -0.208 0.000 1.313 298 I HN 0.746 nan 8.210 nan 0.000 0.431 299 A N 5.470 128.170 122.820 -0.201 0.000 2.340 299 A HA 0.585 4.827 4.320 -0.130 0.000 0.331 299 A C -0.234 177.326 177.584 -0.040 0.000 1.140 299 A CA -0.532 51.467 52.037 -0.062 0.000 0.801 299 A CB 1.615 20.636 19.000 0.034 0.000 1.234 299 A HN 0.827 nan 8.150 nan 0.000 0.469 300 L N 1.686 122.919 121.223 0.016 0.000 2.221 300 L HA 0.250 4.512 4.340 -0.130 0.000 0.202 300 L C 0.711 177.639 176.870 0.098 0.000 1.074 300 L CA 1.598 56.488 54.840 0.083 0.000 0.795 300 L CB -0.325 41.866 42.059 0.220 0.000 0.960 300 L HN 0.928 nan 8.230 nan 0.000 0.458 301 N N -3.187 115.590 118.700 0.128 0.000 3.039 301 N HA 0.073 4.735 4.740 -0.130 0.000 0.257 301 N C -0.724 174.834 175.510 0.080 0.000 1.497 301 N CA -0.385 52.731 53.050 0.109 0.000 0.861 301 N CB 0.283 38.854 38.487 0.140 0.000 1.479 301 N HN -0.239 nan 8.380 nan 0.000 0.547 302 D N -0.539 119.877 120.400 0.027 0.000 2.384 302 D HA -0.088 4.474 4.640 -0.130 0.000 0.222 302 D C 0.474 176.600 176.300 -0.290 0.000 0.976 302 D CA 1.255 55.175 54.000 -0.134 0.000 0.915 302 D CB -0.136 40.548 40.800 -0.194 0.000 0.896 302 D HN 0.435 nan 8.370 nan 0.000 0.523 303 H N -2.168 116.948 119.070 0.078 0.000 3.058 303 H HA 0.124 4.602 4.556 -0.131 0.000 0.266 303 H C -0.423 175.039 175.328 0.223 0.000 1.135 303 H CA -0.199 55.911 56.048 0.104 0.000 1.174 303 H CB 1.012 30.824 29.762 0.083 0.000 1.581 303 H HN -0.018 nan 8.280 nan 0.000 0.553 304 F N 2.019 122.025 119.950 0.094 0.000 2.577 304 F HA 0.464 4.913 4.527 -0.130 0.000 0.344 304 F C -1.117 174.713 175.800 0.050 0.000 1.145 304 F CA -1.239 56.803 58.000 0.070 0.000 0.996 304 F CB 1.176 40.214 39.000 0.065 0.000 1.248 304 F HN -0.249 nan 8.300 nan 0.000 0.447 305 V N 6.158 125.967 119.914 -0.174 0.000 3.007 305 V HA 0.539 4.581 4.120 -0.130 0.000 0.311 305 V C -1.539 174.438 176.094 -0.194 0.000 1.120 305 V CA -0.800 61.412 62.300 -0.146 0.000 0.980 305 V CB 2.302 34.140 31.823 0.025 0.000 1.033 305 V HN 0.694 nan 8.190 nan 0.000 0.429 306 K N 5.831 126.149 120.400 -0.136 0.000 2.316 306 K HA 0.625 4.867 4.320 -0.130 0.000 0.267 306 K C -1.531 175.073 176.600 0.006 0.000 1.025 306 K CA -0.560 55.661 56.287 -0.109 0.000 0.896 306 K CB 0.979 33.392 32.500 -0.146 0.000 1.124 306 K HN 0.707 nan 8.250 nan 0.000 0.451 307 L N 5.470 126.715 121.223 0.036 0.000 2.317 307 L HA 0.494 4.756 4.340 -0.130 0.000 0.281 307 L C -0.338 176.508 176.870 -0.041 0.000 1.024 307 L CA -1.165 53.739 54.840 0.105 0.000 0.810 307 L CB 1.392 43.606 42.059 0.258 0.000 1.240 307 L HN 0.488 nan 8.230 nan 0.000 0.427 308 I N 2.001 122.456 120.570 -0.192 0.000 2.378 308 I HA 0.411 4.503 4.170 -0.130 0.000 0.291 308 I C -0.050 175.839 176.117 -0.380 0.000 0.992 308 I CA -0.117 60.992 61.300 -0.317 0.000 1.154 308 I CB 1.575 39.348 38.000 -0.378 0.000 1.315 308 I HN 0.518 nan 8.210 nan 0.000 0.448 309 S N 5.748 121.242 115.700 -0.344 0.000 2.571 309 S HA 0.605 4.998 4.470 -0.130 0.000 0.284 309 S C -1.460 172.955 174.600 -0.308 0.000 1.128 309 S CA -0.509 57.545 58.200 -0.243 0.000 0.970 309 S CB 0.838 64.021 63.200 -0.028 0.000 1.039 309 S HN 0.401 nan 8.310 nan 0.000 0.485 310 W N 3.925 125.070 121.300 -0.258 0.000 2.375 310 W HA 0.630 5.212 4.660 -0.131 0.000 0.336 310 W C -0.493 175.977 176.519 -0.081 0.000 1.160 310 W CA -0.318 56.822 57.345 -0.341 0.000 1.266 310 W CB 0.759 29.531 29.460 -1.147 0.000 1.195 310 W HN 0.657 nan 8.180 nan 0.000 0.599 311 Y N -0.468 119.863 120.300 0.051 0.000 2.436 311 Y HA 0.244 4.701 4.550 -0.155 0.000 0.327 311 Y C -1.104 174.876 175.900 0.134 0.000 1.138 311 Y CA -2.369 55.783 58.100 0.088 0.000 1.042 311 Y CB 0.560 39.068 38.460 0.079 0.000 1.302 311 Y HN 0.385 nan 8.280 nan 0.000 0.439 312 D N 4.489 125.022 120.400 0.223 0.000 2.383 312 D HA 0.015 4.577 4.640 -0.130 0.000 0.245 312 D C 0.663 177.066 176.300 0.171 0.000 1.263 312 D CA 0.165 54.264 54.000 0.165 0.000 0.936 312 D CB 0.512 41.485 40.800 0.287 0.000 1.053 312 D HN 0.846 nan 8.370 nan 0.000 0.507 313 N N 3.419 122.086 118.700 -0.056 0.000 2.334 313 N HA -0.210 4.452 4.740 -0.130 0.000 0.187 313 N C 0.757 176.398 175.510 0.219 0.000 1.016 313 N CA 1.052 54.140 53.050 0.064 0.000 0.879 313 N CB 0.101 38.495 38.487 -0.155 0.000 0.965 313 N HN 0.584 nan 8.380 nan 0.000 0.438 314 E N -0.262 120.085 120.200 0.244 0.000 2.065 314 E HA 0.048 4.320 4.350 -0.130 0.000 0.191 314 E C 1.414 178.191 176.600 0.296 0.000 0.960 314 E CA 0.237 56.812 56.400 0.291 0.000 0.824 314 E CB -0.226 29.698 29.700 0.373 0.000 0.793 314 E HN 0.118 nan 8.360 nan 0.000 0.459 315 F N 1.662 121.666 119.950 0.090 0.000 2.113 315 F HA -0.050 4.396 4.527 -0.134 0.000 0.297 315 F C 2.283 178.127 175.800 0.072 0.000 1.103 315 F CA 1.661 59.659 58.000 -0.003 0.000 1.248 315 F CB -0.723 38.255 39.000 -0.036 0.000 0.999 315 F HN 0.043 nan 8.300 nan 0.000 0.475 316 G N -1.409 107.578 108.800 0.312 0.000 2.480 316 G HA2 -0.369 3.513 3.960 -0.130 0.000 0.216 316 G HA3 -0.369 3.513 3.960 -0.130 0.000 0.216 316 G C 1.628 176.624 174.900 0.159 0.000 1.200 316 G CA 1.043 46.284 45.100 0.234 0.000 0.782 316 G HN 0.413 nan 8.290 nan 0.000 0.554 317 Y N 2.014 122.383 120.300 0.114 0.000 2.128 317 Y HA -0.175 4.319 4.550 -0.093 0.000 0.284 317 Y C 3.185 179.087 175.900 0.004 0.000 1.154 317 Y CA 1.875 60.020 58.100 0.074 0.000 1.149 317 Y CB -0.344 38.184 38.460 0.114 0.000 0.976 317 Y HN 0.229 nan 8.280 nan 0.000 0.505 318 S N 0.389 116.080 115.700 -0.014 0.000 2.383 318 S HA -0.205 4.187 4.470 -0.130 0.000 0.229 318 S C 1.777 176.232 174.600 -0.242 0.000 1.030 318 S CA 1.342 59.452 58.200 -0.150 0.000 1.002 318 S CB -0.385 62.722 63.200 -0.156 0.000 0.829 318 S HN 0.575 nan 8.310 nan 0.000 0.467 319 N N 0.693 119.250 118.700 -0.238 0.000 2.270 319 N HA 0.018 4.680 4.740 -0.130 0.000 0.181 319 N C 1.706 177.098 175.510 -0.197 0.000 1.016 319 N CA 0.579 53.497 53.050 -0.219 0.000 0.870 319 N CB -0.049 38.322 38.487 -0.193 0.000 0.979 319 N HN 0.216 nan 8.380 nan 0.000 0.431 320 R N 0.874 121.244 120.500 -0.217 0.000 2.115 320 R HA 0.023 4.285 4.340 -0.130 0.000 0.230 320 R C 2.192 178.320 176.300 -0.286 0.000 1.111 320 R CA 0.374 56.336 56.100 -0.230 0.000 0.976 320 R CB -0.983 29.190 30.300 -0.212 0.000 0.870 320 R HN 0.096 nan 8.270 nan 0.000 0.445 321 V N 0.588 120.278 119.914 -0.372 0.000 2.343 321 V HA -0.187 3.856 4.120 -0.130 0.000 0.247 321 V C 2.493 178.461 176.094 -0.210 0.000 1.051 321 V CA 1.451 63.563 62.300 -0.313 0.000 1.036 321 V CB -0.401 31.239 31.823 -0.304 0.000 0.654 321 V HN 0.014 nan 8.190 nan 0.000 0.451 322 V N 0.002 119.803 119.914 -0.188 0.000 2.379 322 V HA -0.204 3.838 4.120 -0.130 0.000 0.245 322 V C 2.250 178.264 176.094 -0.133 0.000 1.044 322 V CA 2.028 64.242 62.300 -0.144 0.000 1.036 322 V CB -0.620 31.121 31.823 -0.138 0.000 0.664 322 V HN 0.553 nan 8.190 nan 0.000 0.453 323 D N -0.090 120.219 120.400 -0.151 0.000 2.144 323 D HA -0.141 4.421 4.640 -0.130 0.000 0.199 323 D C 1.948 178.156 176.300 -0.154 0.000 0.984 323 D CA 1.032 54.945 54.000 -0.145 0.000 0.834 323 D CB -0.173 40.527 40.800 -0.166 0.000 0.955 323 D HN 0.345 nan 8.370 nan 0.000 0.465 324 L N 0.325 121.438 121.223 -0.184 0.000 2.056 324 L HA -0.065 4.197 4.340 -0.130 0.000 0.207 324 L C 2.202 178.944 176.870 -0.213 0.000 1.078 324 L CA 1.447 56.165 54.840 -0.204 0.000 0.749 324 L CB -0.419 41.514 42.059 -0.210 0.000 0.901 324 L HN -0.054 nan 8.230 nan 0.000 0.433 325 M N -1.954 117.537 119.600 -0.182 0.000 2.175 325 M HA -0.176 4.226 4.480 -0.130 0.000 0.264 325 M C 2.088 178.388 176.300 0.001 0.000 1.063 325 M CA 1.318 56.542 55.300 -0.127 0.000 1.119 325 M CB -0.347 32.247 32.600 -0.010 0.000 1.377 325 M HN 0.159 nan 8.290 nan 0.000 0.415 326 V N -0.436 119.460 119.914 -0.030 0.000 2.343 326 V HA -0.294 3.748 4.120 -0.130 0.000 0.247 326 V C 2.278 178.367 176.094 -0.008 0.000 1.051 326 V CA 2.365 64.657 62.300 -0.014 0.000 1.036 326 V CB -0.959 30.844 31.823 -0.033 0.000 0.654 326 V HN 0.491 nan 8.190 nan 0.000 0.451 327 H N -0.207 118.790 119.070 -0.121 0.000 2.353 327 H HA -0.165 4.313 4.556 -0.130 0.000 0.300 327 H C 2.203 177.445 175.328 -0.142 0.000 1.090 327 H CA 2.290 58.272 56.048 -0.110 0.000 1.327 327 H CB -0.189 29.499 29.762 -0.123 0.000 1.383 327 H HN 0.303 nan 8.280 nan 0.000 0.508 328 M N -0.245 119.154 119.600 -0.335 0.000 2.080 328 M HA -0.163 4.239 4.480 -0.130 0.000 0.260 328 M C 2.678 178.934 176.300 -0.072 0.000 1.068 328 M CA 1.647 56.668 55.300 -0.466 0.000 1.109 328 M CB -0.347 31.828 32.600 -0.708 0.000 1.342 328 M HN 0.481 nan 8.290 nan 0.000 0.405 329 A N 0.384 123.261 122.820 0.094 0.000 1.940 329 A HA -0.183 4.059 4.320 -0.130 0.000 0.219 329 A C 2.230 179.808 177.584 -0.011 0.000 1.176 329 A CA 2.206 54.301 52.037 0.097 0.000 0.631 329 A CB -1.002 18.016 19.000 0.030 0.000 0.814 329 A HN 0.622 nan 8.150 nan 0.000 0.446 330 S N -1.332 114.327 115.700 -0.068 0.000 2.507 330 S HA -0.014 4.378 4.470 -0.130 0.000 0.235 330 S C 1.485 176.032 174.600 -0.088 0.000 0.988 330 S CA 1.091 59.245 58.200 -0.077 0.000 0.944 330 S CB -0.031 63.121 63.200 -0.079 0.000 0.762 330 S HN 0.422 nan 8.310 nan 0.000 0.526 331 K N 0.788 121.130 120.400 -0.097 0.000 2.354 331 K HA 0.307 4.549 4.320 -0.130 0.000 0.194 331 K C 0.617 177.226 176.600 0.016 0.000 1.038 331 K CA 0.076 56.337 56.287 -0.044 0.000 1.052 331 K CB -0.024 32.472 32.500 -0.007 0.000 0.861 331 K HN 0.469 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 4.272 4.350 -0.130 0.000 0.291 332 E CA 0.000 56.426 56.400 0.043 0.000 0.976 332 E CB 0.000 29.723 29.700 0.039 0.000 0.812 332 E HN 0.000 nan 8.360 nan 0.000 0.440