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 2x7c_1_A DATA FIRST_RESID 18 DATA SEQUENCE NIQVVVRCRP FNLAERKASA HSIVECDPVR KEVSVRTGGL ADKSSRKTYT DATA SEQUENCE FDMVFGASTK QIDVYRSVVC PILDEVIMGY NCTIFAYGQT GTGKTFTMEG DATA SEQUENCE ERSPNEEYTW EEDPLAGIIP RTLHQIFEKL TDNGTEFSVK VSLLEIYNEE DATA SEQUENCE LFDLLNPSSD VSERLQMFDD PRNKRGVIIK GLEEITVHNK DEVYQILEKG DATA SEQUENCE AAKRTTAATL MNAYSSRSHS VFSVTIHMKE TTIDGEELVK IGKLNLVDLA DATA SEQUENCE GSENXXXXXX XXXXXXXXXN INQSLLTLGR VITALVERTP HVPYRESKLT DATA SEQUENCE RILQDSLGGR TRTSIIATIS PASLNLEETL STLEYAHRAK NILNKPE 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 18 N HA 0.000 nan 4.740 nan 0.000 0.220 18 N C 0.000 175.504 175.510 -0.010 0.000 1.280 18 N CA 0.000 53.036 53.050 -0.023 0.000 0.885 18 N CB 0.000 38.467 38.487 -0.033 0.000 1.341 19 I N -1.449 119.120 120.570 -0.001 0.000 3.004 19 I HA 0.263 4.450 4.170 0.027 0.000 0.287 19 I C 0.256 176.392 176.117 0.031 0.000 1.144 19 I CA -0.277 61.037 61.300 0.023 0.000 1.353 19 I CB 0.693 38.718 38.000 0.042 0.000 1.417 19 I HN 0.469 nan 8.210 nan 0.000 0.602 20 Q N 3.508 123.340 119.800 0.053 0.000 2.256 20 Q HA 0.536 4.892 4.340 0.027 0.000 0.254 20 Q C -1.620 174.439 176.000 0.098 0.000 0.916 20 Q CA -0.736 55.107 55.803 0.067 0.000 0.932 20 Q CB 1.504 30.282 28.738 0.066 0.000 1.207 20 Q HN 0.703 nan 8.270 nan 0.000 0.426 21 V N 5.238 125.226 119.914 0.123 0.000 2.487 21 V HA 0.553 4.689 4.120 0.027 0.000 0.298 21 V C -0.315 175.887 176.094 0.180 0.000 1.028 21 V CA -0.670 61.729 62.300 0.164 0.000 0.860 21 V CB 1.520 33.484 31.823 0.235 0.000 0.991 21 V HN 0.695 nan 8.190 nan 0.000 0.427 22 V N 3.086 123.053 119.914 0.088 0.000 3.040 22 V HA 0.903 5.039 4.120 0.027 0.000 0.312 22 V C -0.906 175.114 176.094 -0.123 0.000 1.115 22 V CA -0.757 61.565 62.300 0.037 0.000 0.998 22 V CB 2.283 34.220 31.823 0.190 0.000 1.042 22 V HN 0.486 nan 8.190 nan 0.000 0.433 23 V N 2.743 122.547 119.914 -0.183 0.000 2.604 23 V HA 0.685 4.822 4.120 0.027 0.000 0.305 23 V C -0.206 175.921 176.094 0.056 0.000 1.043 23 V CA -0.627 61.537 62.300 -0.227 0.000 0.888 23 V CB 1.829 33.349 31.823 -0.504 0.000 0.995 23 V HN 1.076 nan 8.190 nan 0.000 0.429 24 R N 2.939 123.482 120.500 0.072 0.000 2.476 24 R HA 0.581 4.937 4.340 0.027 0.000 0.305 24 R C -1.086 175.234 176.300 0.033 0.000 0.965 24 R CA -0.330 55.846 56.100 0.128 0.000 0.867 24 R CB 1.446 31.816 30.300 0.116 0.000 1.176 24 R HN 0.804 nan 8.270 nan 0.000 0.447 25 C N 5.354 124.667 119.300 0.022 0.000 2.388 25 C HA 0.478 4.955 4.460 0.027 0.000 0.362 25 C C 0.546 175.493 174.990 -0.071 0.000 1.266 25 C CA -0.638 58.355 59.018 -0.041 0.000 2.028 25 C CB 0.106 27.815 27.740 -0.052 0.000 2.440 25 C HN 0.997 nan 8.230 nan 0.000 0.547 26 R N 6.490 126.919 120.500 -0.119 0.000 2.615 26 R HA 0.612 4.968 4.340 0.027 0.000 0.270 26 R C -2.582 173.579 176.300 -0.230 0.000 1.081 26 R CA -0.830 55.170 56.100 -0.167 0.000 1.154 26 R CB 0.003 30.194 30.300 -0.181 0.000 1.063 26 R HN 0.520 nan 8.270 nan 0.000 0.519 27 P HA 0.080 nan 4.420 nan 0.000 0.276 27 P C -0.793 176.385 177.300 -0.205 0.000 1.244 27 P CA -0.438 62.535 63.100 -0.212 0.000 0.801 27 P CB 0.443 32.071 31.700 -0.120 0.000 1.006 28 F N 1.265 121.182 119.950 -0.056 0.000 2.563 28 F HA 0.013 4.557 4.527 0.028 0.000 0.363 28 F C 1.708 177.472 175.800 -0.061 0.000 1.123 28 F CA 0.099 58.067 58.000 -0.053 0.000 1.307 28 F CB 0.040 39.013 39.000 -0.045 0.000 1.115 28 F HN 0.378 nan 8.300 nan 0.000 0.592 29 N N 2.028 120.827 118.700 0.164 0.000 2.447 29 N HA 0.239 4.995 4.740 0.027 0.000 0.271 29 N C 0.586 176.126 175.510 0.050 0.000 1.226 29 N CA -0.698 52.389 53.050 0.062 0.000 0.980 29 N CB 0.422 38.926 38.487 0.028 0.000 1.206 29 N HN 0.562 nan 8.380 nan 0.000 0.558 30 L N -0.899 120.336 121.223 0.019 0.000 2.042 30 L HA -0.220 4.136 4.340 0.027 0.000 0.210 30 L C 2.467 179.332 176.870 -0.008 0.000 1.076 30 L CA 1.906 56.748 54.840 0.003 0.000 0.749 30 L CB -0.995 41.065 42.059 0.001 0.000 0.893 30 L HN 0.791 nan 8.230 nan 0.000 0.432 31 A N 0.221 123.040 122.820 -0.002 0.000 1.884 31 A HA -0.292 4.045 4.320 0.027 0.000 0.219 31 A C 2.182 179.747 177.584 -0.030 0.000 1.197 31 A CA 2.297 54.328 52.037 -0.010 0.000 0.637 31 A CB -0.596 18.405 19.000 0.002 0.000 0.827 31 A HN 0.491 nan 8.150 nan 0.000 0.450 32 E N -1.233 118.954 120.200 -0.022 0.000 2.072 32 E HA -0.161 4.205 4.350 0.027 0.000 0.190 32 E C 2.330 178.792 176.600 -0.229 0.000 0.982 32 E CA 0.990 57.333 56.400 -0.095 0.000 0.803 32 E CB -0.164 29.550 29.700 0.023 0.000 0.755 32 E HN 0.625 nan 8.360 nan 0.000 0.453 33 R N 1.439 121.840 120.500 -0.165 0.000 2.082 33 R HA -0.198 4.159 4.340 0.027 0.000 0.234 33 R C 2.276 178.488 176.300 -0.146 0.000 1.136 33 R CA 1.594 57.588 56.100 -0.176 0.000 0.935 33 R CB -0.098 30.157 30.300 -0.074 0.000 0.842 33 R HN -0.079 nan 8.270 nan 0.000 0.430 34 K N 0.176 120.522 120.400 -0.091 0.000 2.127 34 K HA -0.164 4.172 4.320 0.027 0.000 0.208 34 K C 1.613 178.166 176.600 -0.079 0.000 1.047 34 K CA 1.649 57.894 56.287 -0.069 0.000 0.927 34 K CB -0.233 32.241 32.500 -0.044 0.000 0.716 34 K HN 0.393 nan 8.250 nan 0.000 0.450 35 A N 0.378 123.139 122.820 -0.099 0.000 2.235 35 A HA 0.037 4.373 4.320 0.027 0.000 0.208 35 A C 0.442 177.949 177.584 -0.128 0.000 1.172 35 A CA 0.765 52.745 52.037 -0.096 0.000 0.786 35 A CB -0.101 18.849 19.000 -0.084 0.000 0.804 35 A HN 0.283 nan 8.150 nan 0.000 0.479 36 S N -1.324 114.265 115.700 -0.184 0.000 3.628 36 S HA -0.150 4.336 4.470 0.027 0.000 0.373 36 S C 0.502 174.888 174.600 -0.358 0.000 0.968 36 S CA 0.261 58.308 58.200 -0.255 0.000 1.215 36 S CB -2.350 60.760 63.200 -0.150 0.000 0.912 36 S HN 1.624 nan 8.310 nan 0.000 0.495 37 A N 0.681 123.210 122.820 -0.484 0.000 2.445 37 A HA 0.514 4.850 4.320 0.027 0.000 0.242 37 A C 0.130 177.317 177.584 -0.662 0.000 1.075 37 A CA 0.170 51.877 52.037 -0.550 0.000 0.777 37 A CB 0.136 18.627 19.000 -0.848 0.000 1.013 37 A HN 0.611 nan 8.150 nan 0.000 0.493 38 H N 0.573 119.530 119.070 -0.188 0.000 2.466 38 H HA 0.450 5.022 4.556 0.027 0.000 0.338 38 H C 0.334 175.820 175.328 0.264 0.000 1.091 38 H CA 0.032 56.091 56.048 0.019 0.000 1.207 38 H CB 1.609 31.387 29.762 0.026 0.000 1.466 38 H HN 0.649 nan 8.280 nan 0.000 0.493 39 S N 2.161 118.176 115.700 0.524 0.000 2.549 39 S HA 0.029 4.515 4.470 0.027 0.000 0.286 39 S C 1.431 176.168 174.600 0.228 0.000 1.314 39 S CA -0.490 57.951 58.200 0.402 0.000 1.062 39 S CB 0.022 63.349 63.200 0.212 0.000 0.865 39 S HN 0.694 nan 8.310 nan 0.000 0.498 40 I N 2.778 123.446 120.570 0.163 0.000 3.793 40 I HA 0.377 4.563 4.170 0.027 0.000 0.315 40 I C -0.474 175.690 176.117 0.079 0.000 1.275 40 I CA -0.266 61.099 61.300 0.109 0.000 1.214 40 I CB 0.222 38.280 38.000 0.096 0.000 1.018 40 I HN 0.205 nan 8.210 nan 0.000 0.439 41 V N 1.900 121.850 119.914 0.060 0.000 2.495 41 V HA 0.410 4.546 4.120 0.027 0.000 0.298 41 V C -0.429 175.693 176.094 0.047 0.000 1.031 41 V CA -0.442 61.886 62.300 0.046 0.000 0.871 41 V CB 1.650 33.479 31.823 0.010 0.000 0.988 41 V HN 0.242 nan 8.190 nan 0.000 0.432 42 E N 2.833 123.067 120.200 0.058 0.000 2.176 42 E HA 0.493 4.859 4.350 0.027 0.000 0.267 42 E C -1.407 175.227 176.600 0.057 0.000 0.893 42 E CA -0.465 55.967 56.400 0.053 0.000 0.761 42 E CB 1.859 31.591 29.700 0.053 0.000 1.133 42 E HN 0.663 nan 8.360 nan 0.000 0.409 43 C N 2.293 121.622 119.300 0.047 0.000 2.329 43 C HA 0.362 4.838 4.460 0.027 0.000 0.329 43 C C -0.228 174.784 174.990 0.036 0.000 1.275 43 C CA -0.743 58.303 59.018 0.046 0.000 1.726 43 C CB 0.498 28.261 27.740 0.037 0.000 2.291 43 C HN 0.666 nan 8.230 nan 0.000 0.514 44 D N 4.055 124.476 120.400 0.034 0.000 2.462 44 D HA 0.270 4.926 4.640 0.027 0.000 0.249 44 D C -1.297 175.006 176.300 0.005 0.000 1.117 44 D CA -1.871 52.143 54.000 0.022 0.000 0.900 44 D CB 1.375 42.191 40.800 0.026 0.000 1.039 44 D HN 0.248 nan 8.370 nan 0.000 0.516 45 P HA -0.128 nan 4.420 nan 0.000 0.218 45 P C 1.599 178.879 177.300 -0.033 0.000 1.149 45 P CA 0.343 63.413 63.100 -0.049 0.000 0.817 45 P CB 0.692 32.364 31.700 -0.047 0.000 0.785 46 V N 0.839 120.746 119.914 -0.011 0.000 2.261 46 V HA -0.182 3.954 4.120 0.027 0.000 0.246 46 V C 2.830 178.922 176.094 -0.004 0.000 1.047 46 V CA 2.133 64.430 62.300 -0.005 0.000 1.015 46 V CB -1.151 30.673 31.823 0.002 0.000 0.642 46 V HN 0.044 nan 8.190 nan 0.000 0.446 47 R N -0.123 120.378 120.500 0.002 0.000 2.307 47 R HA 0.027 4.383 4.340 0.027 0.000 0.199 47 R C 0.726 177.034 176.300 0.014 0.000 1.000 47 R CA 0.261 56.365 56.100 0.006 0.000 1.023 47 R CB -0.157 30.148 30.300 0.009 0.000 0.908 47 R HN 0.484 nan 8.270 nan 0.000 0.473 48 K N 0.624 121.030 120.400 0.010 0.000 3.077 48 K HA -0.228 4.108 4.320 0.027 0.000 0.264 48 K C -0.969 175.685 176.600 0.090 0.000 1.008 48 K CA 1.015 57.317 56.287 0.025 0.000 0.740 48 K CB -1.143 31.370 32.500 0.021 0.000 1.273 48 K HN 0.380 nan 8.250 nan 0.000 0.477 49 E N 0.034 120.287 120.200 0.089 0.000 2.227 49 E HA 0.458 4.824 4.350 0.027 0.000 0.268 49 E C -0.841 175.858 176.600 0.166 0.000 0.907 49 E CA -0.994 55.484 56.400 0.129 0.000 0.786 49 E CB 2.125 31.865 29.700 0.066 0.000 1.191 49 E HN -0.003 nan 8.360 nan 0.000 0.411 50 V N 1.963 122.034 119.914 0.262 0.000 2.495 50 V HA 0.363 4.499 4.120 0.027 0.000 0.298 50 V C -0.349 175.886 176.094 0.234 0.000 1.031 50 V CA -0.528 61.916 62.300 0.240 0.000 0.871 50 V CB 1.715 33.721 31.823 0.306 0.000 0.988 50 V HN 0.520 nan 8.190 nan 0.000 0.432 51 S N 3.662 119.453 115.700 0.152 0.000 2.519 51 S HA 0.761 5.247 4.470 0.027 0.000 0.309 51 S C -0.903 173.767 174.600 0.116 0.000 1.100 51 S CA -0.440 57.829 58.200 0.116 0.000 1.059 51 S CB 1.466 64.703 63.200 0.061 0.000 1.008 51 S HN 0.479 nan 8.310 nan 0.000 0.478 52 V N 5.649 125.641 119.914 0.130 0.000 2.448 52 V HA 0.519 4.655 4.120 0.027 0.000 0.295 52 V C 0.311 176.453 176.094 0.081 0.000 1.025 52 V CA -0.954 61.415 62.300 0.115 0.000 0.859 52 V CB 1.496 33.411 31.823 0.154 0.000 0.988 52 V HN 0.858 nan 8.190 nan 0.000 0.431 53 R N 2.354 122.895 120.500 0.067 0.000 2.316 53 R HA 0.255 4.612 4.340 0.027 0.000 0.314 53 R C 1.082 177.413 176.300 0.052 0.000 1.069 53 R CA 0.568 56.698 56.100 0.051 0.000 0.959 53 R CB 0.886 31.214 30.300 0.047 0.000 0.987 53 R HN 0.956 nan 8.270 nan 0.000 0.446 54 T N 0.213 114.793 114.554 0.042 0.000 3.022 54 T HA 0.346 4.713 4.350 0.027 0.000 0.250 54 T C 0.674 175.392 174.700 0.030 0.000 1.060 54 T CA 0.176 62.301 62.100 0.041 0.000 1.013 54 T CB 0.749 69.642 68.868 0.042 0.000 0.982 54 T HN 0.622 nan 8.240 nan 0.000 0.508 55 G N -1.084 107.729 108.800 0.023 0.000 2.349 55 G HA2 0.562 4.539 3.960 0.027 0.000 0.294 55 G HA3 0.562 4.539 3.960 0.027 0.000 0.294 55 G C -0.254 174.651 174.900 0.009 0.000 1.380 55 G CA -0.017 45.092 45.100 0.015 0.000 0.811 55 G HN 1.243 nan 8.290 nan 0.000 0.519 56 G N -1.418 107.384 108.800 0.004 0.000 2.705 56 G HA2 0.319 4.296 3.960 0.027 0.000 0.686 56 G HA3 0.319 4.296 3.960 0.027 0.000 0.686 56 G C 0.306 175.203 174.900 -0.006 0.000 1.285 56 G CA 0.040 45.139 45.100 -0.001 0.000 0.800 56 G HN 1.780 nan 8.290 nan 0.000 0.611 57 L N 0.175 121.392 121.223 -0.011 0.000 2.506 57 L HA 0.674 5.030 4.340 0.027 0.000 0.199 57 L C 2.332 179.187 176.870 -0.024 0.000 1.178 57 L CA -0.012 54.816 54.840 -0.019 0.000 0.868 57 L CB -0.833 41.215 42.059 -0.018 0.000 1.451 57 L HN 1.391 nan 8.230 nan 0.000 0.526 58 A N 0.869 123.668 122.820 -0.035 0.000 1.842 58 A HA -0.241 4.096 4.320 0.027 0.000 0.217 58 A C 1.719 179.292 177.584 -0.019 0.000 1.206 58 A CA 1.971 53.986 52.037 -0.036 0.000 0.630 58 A CB -1.243 17.731 19.000 -0.044 0.000 0.839 58 A HN 1.020 nan 8.150 nan 0.000 0.447 59 D N -0.488 119.902 120.400 -0.016 0.000 2.363 59 D HA 0.038 4.695 4.640 0.027 0.000 0.226 59 D C 0.370 176.666 176.300 -0.007 0.000 1.020 59 D CA 0.911 54.905 54.000 -0.009 0.000 0.892 59 D CB -0.331 40.464 40.800 -0.008 0.000 0.900 59 D HN 0.684 nan 8.370 nan 0.000 0.531 60 K N -1.052 119.343 120.400 -0.008 0.000 2.583 60 K HA 0.417 4.754 4.320 0.027 0.000 0.260 60 K C -1.553 175.044 176.600 -0.005 0.000 0.931 60 K CA -0.693 55.590 56.287 -0.006 0.000 0.849 60 K CB 1.467 33.964 32.500 -0.006 0.000 1.347 60 K HN -0.004 nan 8.250 nan 0.000 0.425 61 S N 0.672 116.371 115.700 -0.003 0.000 2.596 61 S HA 0.717 5.204 4.470 0.027 0.000 0.270 61 S C -0.967 173.633 174.600 -0.001 0.000 1.155 61 S CA -0.540 57.660 58.200 -0.000 0.000 0.827 61 S CB 1.412 64.614 63.200 0.004 0.000 1.130 61 S HN 1.001 nan 8.310 nan 0.000 0.467 62 S N 0.820 116.521 115.700 0.002 0.000 2.578 62 S HA 0.850 5.336 4.470 0.027 0.000 0.301 62 S C -0.609 173.994 174.600 0.004 0.000 1.091 62 S CA -1.034 57.165 58.200 -0.001 0.000 1.032 62 S CB 1.165 64.363 63.200 -0.003 0.000 1.064 62 S HN 0.868 nan 8.310 nan 0.000 0.508 63 R N 0.396 120.893 120.500 -0.004 0.000 2.808 63 R HA 0.561 4.917 4.340 0.027 0.000 0.272 63 R C -1.126 175.160 176.300 -0.025 0.000 0.995 63 R CA -0.996 55.105 56.100 0.001 0.000 0.917 63 R CB 1.878 32.177 30.300 -0.002 0.000 1.217 63 R HN 0.564 nan 8.270 nan 0.000 0.471 64 K N 1.654 122.046 120.400 -0.013 0.000 2.345 64 K HA 0.332 4.668 4.320 0.027 0.000 0.255 64 K C -0.520 175.981 176.600 -0.165 0.000 0.934 64 K CA -0.458 55.761 56.287 -0.113 0.000 0.801 64 K CB 2.420 34.910 32.500 -0.017 0.000 1.137 64 K HN 0.763 nan 8.250 nan 0.000 0.424 65 T N -0.237 114.089 114.554 -0.380 0.000 2.863 65 T HA 0.686 5.053 4.350 0.027 0.000 0.285 65 T C -0.931 173.430 174.700 -0.565 0.000 1.009 65 T CA -0.604 61.336 62.100 -0.267 0.000 0.989 65 T CB 0.648 69.427 68.868 -0.148 0.000 1.004 65 T HN 0.403 nan 8.240 nan 0.000 0.455 66 Y N -0.055 120.213 120.300 -0.053 0.000 2.470 66 Y HA 0.542 5.109 4.550 0.028 0.000 0.341 66 Y C 0.314 176.123 175.900 -0.152 0.000 1.021 66 Y CA -1.033 56.941 58.100 -0.209 0.000 1.025 66 Y CB 2.468 40.845 38.460 -0.139 0.000 1.266 66 Y HN 0.712 nan 8.280 nan 0.000 0.448 67 T N 3.824 118.302 114.554 -0.128 0.000 2.829 67 T HA 0.649 5.016 4.350 0.027 0.000 0.282 67 T C -0.891 173.615 174.700 -0.322 0.000 0.990 67 T CA -0.364 61.690 62.100 -0.078 0.000 1.028 67 T CB 0.318 69.169 68.868 -0.028 0.000 0.951 67 T HN 0.341 nan 8.240 nan 0.000 0.460 68 F N 0.215 120.229 119.950 0.106 0.000 2.679 68 F HA 0.378 4.919 4.527 0.023 0.000 0.341 68 F C 1.457 177.259 175.800 0.004 0.000 1.095 68 F CA -1.066 56.970 58.000 0.060 0.000 1.004 68 F CB 1.099 40.132 39.000 0.054 0.000 1.388 68 F HN 0.433 nan 8.300 nan 0.000 0.505 69 D N 0.281 120.808 120.400 0.211 0.000 2.144 69 D HA -0.032 4.624 4.640 0.027 0.000 0.200 69 D C 0.203 176.522 176.300 0.033 0.000 0.978 69 D CA 1.848 55.903 54.000 0.091 0.000 0.833 69 D CB 0.209 41.057 40.800 0.080 0.000 0.961 69 D HN 0.265 nan 8.370 nan 0.000 0.470 70 M N -0.430 119.171 119.600 0.001 0.000 2.520 70 M HA 0.287 4.783 4.480 0.027 0.000 0.283 70 M C -1.177 174.944 176.300 -0.300 0.000 1.237 70 M CA -0.927 54.243 55.300 -0.216 0.000 0.885 70 M CB 3.760 36.135 32.600 -0.377 0.000 1.727 70 M HN -0.272 nan 8.290 nan 0.000 0.468 71 V N -0.945 118.695 119.914 -0.457 0.000 2.656 71 V HA 0.774 4.910 4.120 0.027 0.000 0.307 71 V C -1.767 174.021 176.094 -0.509 0.000 1.051 71 V CA -0.533 61.558 62.300 -0.349 0.000 0.893 71 V CB 1.915 33.696 31.823 -0.071 0.000 0.999 71 V HN 0.705 nan 8.190 nan 0.000 0.426 72 F N 3.170 123.125 119.950 0.008 0.000 2.500 72 F HA 0.815 5.357 4.527 0.026 0.000 0.349 72 F C 1.018 176.817 175.800 -0.002 0.000 1.127 72 F CA -0.158 57.847 58.000 0.009 0.000 0.998 72 F CB 1.833 40.839 39.000 0.010 0.000 1.237 72 F HN 0.932 nan 8.300 nan 0.000 0.439 73 G N 0.895 109.790 108.800 0.159 0.000 2.621 73 G HA2 0.403 4.379 3.960 0.027 0.000 0.271 73 G HA3 0.403 4.379 3.960 0.027 0.000 0.271 73 G C 0.941 175.878 174.900 0.062 0.000 1.236 73 G CA -0.129 45.019 45.100 0.081 0.000 0.958 73 G HN 0.803 nan 8.290 nan 0.000 0.512 74 A N -0.532 122.290 122.820 0.003 0.000 2.070 74 A HA -0.016 4.320 4.320 0.027 0.000 0.220 74 A C 2.402 179.975 177.584 -0.018 0.000 1.159 74 A CA 2.296 54.307 52.037 -0.043 0.000 0.656 74 A CB -0.467 18.463 19.000 -0.116 0.000 0.800 74 A HN 1.164 nan 8.150 nan 0.000 0.453 75 S N -1.199 114.511 115.700 0.017 0.000 2.575 75 S HA 0.092 4.579 4.470 0.027 0.000 0.215 75 S C 0.539 175.167 174.600 0.046 0.000 0.966 75 S CA 0.244 58.460 58.200 0.027 0.000 0.911 75 S CB -0.664 62.557 63.200 0.034 0.000 0.780 75 S HN 0.305 nan 8.310 nan 0.000 0.514 76 T N 4.409 119.003 114.554 0.067 0.000 2.867 76 T HA 0.198 4.564 4.350 0.027 0.000 0.297 76 T C 0.139 174.867 174.700 0.048 0.000 0.989 76 T CA -0.022 62.125 62.100 0.079 0.000 1.159 76 T CB 0.314 69.251 68.868 0.115 0.000 0.928 76 T HN 0.158 nan 8.240 nan 0.000 0.538 77 K N 3.103 123.525 120.400 0.037 0.000 2.098 77 K HA 0.249 4.585 4.320 0.027 0.000 0.257 77 K C 1.554 178.149 176.600 -0.007 0.000 0.999 77 K CA -0.743 55.564 56.287 0.033 0.000 0.924 77 K CB 0.586 33.098 32.500 0.020 0.000 1.028 77 K HN 0.467 nan 8.250 nan 0.000 0.466 78 Q N 0.641 120.436 119.800 -0.007 0.000 2.096 78 Q HA -0.178 4.178 4.340 0.027 0.000 0.204 78 Q C 1.804 177.773 176.000 -0.053 0.000 0.982 78 Q CA 1.299 57.062 55.803 -0.068 0.000 0.850 78 Q CB -0.353 28.301 28.738 -0.139 0.000 0.901 78 Q HN 0.550 nan 8.270 nan 0.000 0.422 79 I N 1.740 122.286 120.570 -0.041 0.000 2.286 79 I HA -0.239 3.947 4.170 0.027 0.000 0.248 79 I C 1.320 177.460 176.117 0.038 0.000 1.115 79 I CA 1.551 62.851 61.300 -0.000 0.000 1.392 79 I CB -0.191 37.793 38.000 -0.028 0.000 1.065 79 I HN 0.040 nan 8.210 nan 0.000 0.418 80 D N -0.216 120.185 120.400 0.000 0.000 2.183 80 D HA -0.098 4.559 4.640 0.027 0.000 0.203 80 D C 2.413 178.662 176.300 -0.086 0.000 0.969 80 D CA 1.272 55.277 54.000 0.008 0.000 0.842 80 D CB -0.183 40.645 40.800 0.047 0.000 0.957 80 D HN 0.295 nan 8.370 nan 0.000 0.484 81 V N 0.754 120.518 119.914 -0.251 0.000 2.343 81 V HA -0.271 3.865 4.120 0.027 0.000 0.247 81 V C 2.234 178.225 176.094 -0.172 0.000 1.051 81 V CA 1.412 63.446 62.300 -0.442 0.000 1.036 81 V CB -0.669 30.896 31.823 -0.430 0.000 0.654 81 V HN 0.183 nan 8.190 nan 0.000 0.451 82 Y N 0.922 121.136 120.300 -0.143 0.000 2.163 82 Y HA -0.192 4.374 4.550 0.027 0.000 0.288 82 Y C 2.770 178.649 175.900 -0.035 0.000 1.136 82 Y CA 1.768 59.819 58.100 -0.081 0.000 1.147 82 Y CB -0.111 38.304 38.460 -0.076 0.000 0.987 82 Y HN 0.050 nan 8.280 nan 0.000 0.509 83 R N -0.631 119.872 120.500 0.005 0.000 2.073 83 R HA -0.138 4.218 4.340 0.027 0.000 0.234 83 R C 2.465 178.735 176.300 -0.051 0.000 1.134 83 R CA 1.742 57.833 56.100 -0.015 0.000 0.952 83 R CB -0.405 29.933 30.300 0.063 0.000 0.850 83 R HN 0.236 nan 8.270 nan 0.000 0.433 84 S N -0.338 115.370 115.700 0.013 0.000 2.371 84 S HA -0.049 4.437 4.470 0.027 0.000 0.224 84 S C 1.929 176.563 174.600 0.058 0.000 1.029 84 S CA 1.042 59.301 58.200 0.099 0.000 0.978 84 S CB 0.192 63.585 63.200 0.321 0.000 0.833 84 S HN 0.074 nan 8.310 nan 0.000 0.466 85 V N 0.400 120.312 119.914 -0.005 0.000 2.690 85 V HA 0.097 4.233 4.120 0.027 0.000 0.240 85 V C 2.055 178.074 176.094 -0.126 0.000 1.078 85 V CA 0.694 62.989 62.300 -0.008 0.000 1.102 85 V CB -0.180 31.660 31.823 0.028 0.000 0.800 85 V HN 0.287 nan 8.190 nan 0.000 0.479 86 V N -1.136 118.596 119.914 -0.305 0.000 2.599 86 V HA -0.168 3.968 4.120 0.027 0.000 0.245 86 V C 2.470 178.281 176.094 -0.471 0.000 1.046 86 V CA 1.511 63.561 62.300 -0.416 0.000 1.065 86 V CB -0.406 31.077 31.823 -0.568 0.000 0.703 86 V HN 0.681 nan 8.190 nan 0.000 0.464 87 C N 1.666 120.609 119.300 -0.595 0.000 2.398 87 C HA -0.106 4.370 4.460 0.027 0.000 0.276 87 C C 0.542 175.448 174.990 -0.141 0.000 1.222 87 C CA 2.038 60.858 59.018 -0.330 0.000 1.746 87 C CB -1.489 26.131 27.740 -0.200 0.000 2.039 87 C HN 0.445 nan 8.230 nan 0.000 0.470 88 P HA -0.016 nan 4.420 nan 0.000 0.219 88 P C 1.521 178.805 177.300 -0.026 0.000 1.150 88 P CA 1.450 64.524 63.100 -0.042 0.000 0.814 88 P CB -0.228 31.457 31.700 -0.026 0.000 0.787 89 I N -1.322 119.220 120.570 -0.047 0.000 2.286 89 I HA -0.190 3.997 4.170 0.027 0.000 0.245 89 I C 2.190 178.306 176.117 -0.002 0.000 1.104 89 I CA 0.856 62.147 61.300 -0.015 0.000 1.397 89 I CB -0.544 37.441 38.000 -0.025 0.000 1.072 89 I HN -0.093 nan 8.210 nan 0.000 0.417 90 L N 0.804 122.009 121.223 -0.030 0.000 2.083 90 L HA -0.244 4.112 4.340 0.027 0.000 0.209 90 L C 1.890 178.756 176.870 -0.007 0.000 1.083 90 L CA 1.990 56.825 54.840 -0.008 0.000 0.752 90 L CB -0.768 41.297 42.059 0.010 0.000 0.899 90 L HN 0.184 nan 8.230 nan 0.000 0.433 91 D N -0.414 119.982 120.400 -0.006 0.000 2.144 91 D HA -0.169 4.487 4.640 0.027 0.000 0.199 91 D C 2.080 178.398 176.300 0.030 0.000 0.984 91 D CA 1.220 55.221 54.000 0.001 0.000 0.834 91 D CB 0.050 40.854 40.800 0.006 0.000 0.955 91 D HN 0.535 nan 8.370 nan 0.000 0.465 92 E N 0.244 120.493 120.200 0.082 0.000 2.107 92 E HA -0.080 4.287 4.350 0.027 0.000 0.191 92 E C 2.328 179.014 176.600 0.143 0.000 0.982 92 E CA 0.344 56.875 56.400 0.218 0.000 0.809 92 E CB 0.192 30.048 29.700 0.260 0.000 0.756 92 E HN 0.112 nan 8.360 nan 0.000 0.459 93 V N 1.830 121.784 119.914 0.067 0.000 2.287 93 V HA -0.269 3.867 4.120 0.027 0.000 0.248 93 V C 2.311 178.371 176.094 -0.058 0.000 1.053 93 V CA 1.586 63.896 62.300 0.016 0.000 1.027 93 V CB -0.420 31.411 31.823 0.012 0.000 0.646 93 V HN 0.253 nan 8.190 nan 0.000 0.447 94 I N -0.745 119.783 120.570 -0.069 0.000 2.454 94 I HA -0.271 3.916 4.170 0.027 0.000 0.254 94 I C 2.307 178.337 176.117 -0.145 0.000 1.156 94 I CA 1.558 62.794 61.300 -0.107 0.000 1.433 94 I CB -0.238 37.697 38.000 -0.108 0.000 1.082 94 I HN 0.296 nan 8.210 nan 0.000 0.432 95 M N -0.214 119.272 119.600 -0.190 0.000 2.630 95 M HA 0.061 4.557 4.480 0.027 0.000 0.254 95 M C 1.346 177.312 176.300 -0.557 0.000 1.092 95 M CA 1.017 56.115 55.300 -0.337 0.000 1.087 95 M CB 0.092 32.483 32.600 -0.348 0.000 1.453 95 M HN 0.460 nan 8.290 nan 0.000 0.509 96 G N -0.283 108.255 108.800 -0.436 0.000 2.138 96 G HA2 -0.205 3.771 3.960 0.027 0.000 0.193 96 G HA3 -0.205 3.771 3.960 0.027 0.000 0.193 96 G C -0.484 174.232 174.900 -0.307 0.000 0.998 96 G CA -0.696 44.210 45.100 -0.324 0.000 0.668 96 G HN 0.347 nan 8.290 nan 0.000 0.516 97 Y N 0.583 120.882 120.300 -0.001 0.000 2.354 97 Y HA 0.630 5.197 4.550 0.027 0.000 0.322 97 Y C 0.706 176.605 175.900 -0.003 0.000 1.253 97 Y CA -1.658 56.441 58.100 -0.001 0.000 1.272 97 Y CB 0.612 39.070 38.460 -0.003 0.000 1.255 97 Y HN 0.042 nan 8.280 nan 0.000 0.500 98 N N 0.640 119.439 118.700 0.165 0.000 2.479 98 N HA 0.441 5.197 4.740 0.027 0.000 0.285 98 N C -1.249 174.306 175.510 0.076 0.000 1.075 98 N CA -0.170 52.930 53.050 0.084 0.000 0.967 98 N CB 1.096 39.614 38.487 0.052 0.000 1.137 98 N HN 0.510 nan 8.380 nan 0.000 0.472 99 C N 0.355 119.684 119.300 0.047 0.000 2.802 99 C HA 0.707 5.183 4.460 0.027 0.000 0.307 99 C C 0.048 175.031 174.990 -0.011 0.000 1.222 99 C CA -0.607 58.428 59.018 0.028 0.000 1.580 99 C CB 1.927 29.689 27.740 0.036 0.000 2.119 99 C HN 0.593 nan 8.230 nan 0.000 0.479 100 T N 2.143 116.676 114.554 -0.036 0.000 2.916 100 T HA 0.641 5.008 4.350 0.027 0.000 0.298 100 T C -0.946 173.680 174.700 -0.123 0.000 1.031 100 T CA -0.200 61.817 62.100 -0.137 0.000 0.993 100 T CB 0.941 69.666 68.868 -0.239 0.000 1.045 100 T HN 0.479 nan 8.240 nan 0.000 0.454 101 I N 2.937 123.413 120.570 -0.157 0.000 2.436 101 I HA 0.487 4.674 4.170 0.027 0.000 0.289 101 I C -0.961 175.080 176.117 -0.127 0.000 1.010 101 I CA -0.791 60.474 61.300 -0.058 0.000 1.098 101 I CB 1.335 39.334 38.000 -0.001 0.000 1.266 101 I HN 0.486 nan 8.210 nan 0.000 0.434 102 F N 4.021 124.024 119.950 0.087 0.000 2.397 102 F HA 0.677 5.226 4.527 0.036 0.000 0.331 102 F C 0.602 176.470 175.800 0.112 0.000 1.090 102 F CA -0.540 57.527 58.000 0.111 0.000 1.065 102 F CB 1.626 40.708 39.000 0.138 0.000 1.184 102 F HN 0.414 nan 8.300 nan 0.000 0.499 103 A N 3.201 126.206 122.820 0.308 0.000 2.288 103 A HA 0.627 4.963 4.320 0.027 0.000 0.320 103 A C -1.966 175.761 177.584 0.238 0.000 1.217 103 A CA -0.507 51.662 52.037 0.219 0.000 0.840 103 A CB 0.406 19.481 19.000 0.124 0.000 1.179 103 A HN 0.725 nan 8.150 nan 0.000 0.504 104 Y N 1.531 121.871 120.300 0.066 0.000 2.406 104 Y HA 0.629 5.188 4.550 0.016 0.000 0.340 104 Y C 0.161 176.028 175.900 -0.055 0.000 0.975 104 Y CA 0.408 58.504 58.100 -0.007 0.000 1.056 104 Y CB 1.951 40.392 38.460 -0.033 0.000 1.210 104 Y HN 1.395 nan 8.280 nan 0.000 0.448 105 G N 4.202 112.607 108.800 -0.659 0.000 2.336 105 G HA2 0.095 4.071 3.960 0.027 0.000 0.300 105 G HA3 0.095 4.071 3.960 0.027 0.000 0.300 105 G C -1.934 172.743 174.900 -0.371 0.000 1.375 105 G CA -1.198 43.670 45.100 -0.387 0.000 0.885 105 G HN 0.763 nan 8.290 nan 0.000 0.599 106 Q N 0.102 119.763 119.800 -0.231 0.000 2.361 106 Q HA 0.373 4.730 4.340 0.027 0.000 0.276 106 Q C 0.474 176.393 176.000 -0.134 0.000 1.022 106 Q CA 0.265 55.965 55.803 -0.171 0.000 0.898 106 Q CB 0.251 28.925 28.738 -0.106 0.000 1.246 106 Q HN 0.554 nan 8.270 nan 0.000 0.410 107 T N 3.153 117.635 114.554 -0.121 0.000 2.891 107 T HA 0.165 4.532 4.350 0.027 0.000 0.296 107 T C 0.932 175.595 174.700 -0.061 0.000 1.025 107 T CA 1.141 63.191 62.100 -0.085 0.000 1.149 107 T CB 0.038 68.863 68.868 -0.072 0.000 1.007 107 T HN 0.972 nan 8.240 nan 0.000 0.528 108 G N 2.463 111.234 108.800 -0.048 0.000 2.176 108 G HA2 -0.301 3.676 3.960 0.027 0.000 0.232 108 G HA3 -0.301 3.676 3.960 0.027 0.000 0.232 108 G C 0.845 175.715 174.900 -0.050 0.000 0.986 108 G CA 0.619 45.695 45.100 -0.039 0.000 0.643 108 G HN 1.010 nan 8.290 nan 0.000 0.522 109 T N -2.431 112.090 114.554 -0.054 0.000 3.044 109 T HA 0.482 4.848 4.350 0.027 0.000 0.250 109 T C 1.920 176.593 174.700 -0.045 0.000 1.081 109 T CA 1.427 63.491 62.100 -0.060 0.000 1.040 109 T CB 0.746 69.576 68.868 -0.064 0.000 0.962 109 T HN 2.139 nan 8.240 nan 0.000 0.506 110 G N 1.512 110.305 108.800 -0.012 0.000 2.186 110 G HA2 -0.165 3.811 3.960 0.027 0.000 0.130 110 G HA3 -0.165 3.811 3.960 0.027 0.000 0.130 110 G C 0.569 175.526 174.900 0.095 0.000 1.031 110 G CA 0.081 45.215 45.100 0.057 0.000 0.697 110 G HN 0.449 nan 8.290 nan 0.000 0.494 111 K N -0.461 119.967 120.400 0.047 0.000 2.026 111 K HA -0.056 4.281 4.320 0.027 0.000 0.208 111 K C 2.500 179.136 176.600 0.060 0.000 1.048 111 K CA 1.908 58.222 56.287 0.046 0.000 0.929 111 K CB -0.196 32.310 32.500 0.010 0.000 0.713 111 K HN 0.304 nan 8.250 nan 0.000 0.439 112 T N 0.926 115.518 114.554 0.064 0.000 2.857 112 T HA -0.083 4.284 4.350 0.027 0.000 0.266 112 T C 1.448 176.191 174.700 0.071 0.000 1.048 112 T CA 0.698 62.831 62.100 0.055 0.000 1.139 112 T CB -0.274 68.626 68.868 0.053 0.000 0.874 112 T HN 0.151 nan 8.240 nan 0.000 0.455 113 F N 2.278 122.217 119.950 -0.018 0.000 2.095 113 F HA -0.199 4.343 4.527 0.026 0.000 0.298 113 F C 2.426 178.209 175.800 -0.028 0.000 1.104 113 F CA 1.474 59.461 58.000 -0.021 0.000 1.232 113 F CB -0.692 38.293 39.000 -0.025 0.000 0.987 113 F HN 0.065 nan 8.300 nan 0.000 0.475 114 T N 0.635 115.231 114.554 0.070 0.000 2.737 114 T HA -0.164 4.202 4.350 0.027 0.000 0.265 114 T C 1.946 176.595 174.700 -0.085 0.000 1.038 114 T CA 1.666 63.753 62.100 -0.022 0.000 1.144 114 T CB -0.132 68.761 68.868 0.041 0.000 0.866 114 T HN 0.133 nan 8.240 nan 0.000 0.434 115 M N 0.722 120.293 119.600 -0.048 0.000 2.334 115 M HA 0.160 4.656 4.480 0.027 0.000 0.266 115 M C 1.897 178.130 176.300 -0.111 0.000 1.082 115 M CA 1.261 56.528 55.300 -0.056 0.000 1.141 115 M CB -0.731 31.861 32.600 -0.015 0.000 1.380 115 M HN 0.341 nan 8.290 nan 0.000 0.440 116 E N -0.547 119.580 120.200 -0.121 0.000 2.228 116 E HA 0.349 4.715 4.350 0.027 0.000 0.197 116 E C 0.929 177.416 176.600 -0.188 0.000 0.909 116 E CA 0.397 56.713 56.400 -0.140 0.000 0.911 116 E CB 0.483 30.132 29.700 -0.085 0.000 0.887 116 E HN 0.444 nan 8.360 nan 0.000 0.481 117 G N 1.407 110.035 108.800 -0.288 0.000 2.725 117 G HA2 -0.231 3.745 3.960 0.027 0.000 0.220 117 G HA3 -0.231 3.745 3.960 0.027 0.000 0.220 117 G C -0.585 174.191 174.900 -0.207 0.000 1.357 117 G CA -0.120 44.700 45.100 -0.467 0.000 0.866 117 G HN 0.198 nan 8.290 nan 0.000 0.548 118 E N -0.805 119.303 120.200 -0.153 0.000 2.459 118 E HA 0.615 4.981 4.350 0.027 0.000 0.275 118 E C -0.509 176.114 176.600 0.039 0.000 0.987 118 E CA -1.234 55.179 56.400 0.020 0.000 0.828 118 E CB 1.164 30.947 29.700 0.139 0.000 1.428 118 E HN 0.430 nan 8.360 nan 0.000 0.457 119 R N 0.557 121.108 120.500 0.086 0.000 2.368 119 R HA 0.410 4.767 4.340 0.027 0.000 0.302 119 R C -0.506 175.857 176.300 0.103 0.000 1.002 119 R CA -0.542 55.615 56.100 0.095 0.000 0.929 119 R CB 1.150 31.521 30.300 0.119 0.000 1.073 119 R HN 0.397 nan 8.270 nan 0.000 0.464 120 S N 4.677 120.446 115.700 0.115 0.000 2.549 120 S HA 0.122 4.608 4.470 0.027 0.000 0.286 120 S C -1.781 172.900 174.600 0.134 0.000 1.314 120 S CA -0.669 57.623 58.200 0.153 0.000 1.062 120 S CB 0.205 63.574 63.200 0.281 0.000 0.865 120 S HN 0.397 nan 8.310 nan 0.000 0.498 121 P HA 0.151 nan 4.420 nan 0.000 0.270 121 P C 0.166 177.498 177.300 0.054 0.000 1.223 121 P CA -0.057 63.087 63.100 0.073 0.000 0.785 121 P CB 0.182 31.918 31.700 0.060 0.000 0.923 122 N N 0.749 119.471 118.700 0.038 0.000 2.829 122 N HA -0.193 4.564 4.740 0.027 0.000 0.250 122 N C -0.464 175.048 175.510 0.003 0.000 1.090 122 N CA 1.317 54.377 53.050 0.016 0.000 0.781 122 N CB -1.886 36.603 38.487 0.004 0.000 1.124 122 N HN 0.658 nan 8.380 nan 0.000 0.559 123 E N -1.169 119.043 120.200 0.021 0.000 2.328 123 E HA -0.333 4.034 4.350 0.027 0.000 0.233 123 E C 0.641 177.216 176.600 -0.042 0.000 1.219 123 E CA 0.896 57.301 56.400 0.009 0.000 0.717 123 E CB -1.130 28.572 29.700 0.004 0.000 1.210 123 E HN 0.728 nan 8.360 nan 0.000 0.381 124 E N -0.520 119.640 120.200 -0.066 0.000 2.110 124 E HA -0.146 4.220 4.350 0.027 0.000 0.193 124 E C 0.010 176.322 176.600 -0.479 0.000 0.988 124 E CA 1.121 57.358 56.400 -0.272 0.000 0.804 124 E CB 0.272 29.790 29.700 -0.304 0.000 0.745 124 E HN 0.387 nan 8.360 nan 0.000 0.458 125 Y N -0.399 119.877 120.300 -0.041 0.000 2.536 125 Y HA 0.207 4.774 4.550 0.028 0.000 0.347 125 Y C 0.421 176.269 175.900 -0.086 0.000 1.000 125 Y CA -1.007 57.050 58.100 -0.071 0.000 1.051 125 Y CB 1.692 40.104 38.460 -0.080 0.000 1.259 125 Y HN -0.157 nan 8.280 nan 0.000 0.468 126 T N -1.305 113.269 114.554 0.033 0.000 2.813 126 T HA -0.041 4.326 4.350 0.027 0.000 0.297 126 T C 1.174 175.805 174.700 -0.116 0.000 1.036 126 T CA -0.544 61.518 62.100 -0.063 0.000 1.044 126 T CB 0.548 69.332 68.868 -0.139 0.000 0.993 126 T HN 0.945 nan 8.240 nan 0.000 0.535 127 W N 1.337 122.460 121.300 -0.295 0.000 2.358 127 W HA -0.103 4.574 4.660 0.027 0.000 0.303 127 W C 1.240 177.626 176.519 -0.221 0.000 1.208 127 W CA 1.278 58.411 57.345 -0.352 0.000 1.274 127 W CB -0.989 28.046 29.460 -0.708 0.000 1.138 127 W HN 0.811 nan 8.180 nan 0.000 0.515 128 E N 1.185 120.595 120.200 -1.317 0.000 2.209 128 E HA -0.244 4.122 4.350 0.027 0.000 0.196 128 E C 1.895 178.056 176.600 -0.731 0.000 0.993 128 E CA 1.953 57.547 56.400 -1.344 0.000 0.819 128 E CB -0.231 28.734 29.700 -1.225 0.000 0.745 128 E HN 0.639 nan 8.360 nan 0.000 0.477 129 E N 0.587 120.518 120.200 -0.449 0.000 2.526 129 E HA 0.030 4.396 4.350 0.027 0.000 0.208 129 E C 0.020 176.410 176.600 -0.351 0.000 0.997 129 E CA -0.231 55.986 56.400 -0.304 0.000 0.961 129 E CB 0.302 29.928 29.700 -0.124 0.000 1.030 129 E HN -0.092 nan 8.360 nan 0.000 0.483 130 D N 3.112 123.318 120.400 -0.324 0.000 2.371 130 D HA 0.029 4.685 4.640 0.027 0.000 0.256 130 D C -1.239 174.791 176.300 -0.450 0.000 1.193 130 D CA -2.015 51.722 54.000 -0.438 0.000 0.881 130 D CB 1.646 42.353 40.800 -0.154 0.000 1.143 130 D HN 0.020 nan 8.370 nan 0.000 0.473 131 P HA -0.072 nan 4.420 nan 0.000 0.225 131 P C 1.376 178.546 177.300 -0.216 0.000 1.148 131 P CA 0.579 63.468 63.100 -0.352 0.000 0.779 131 P CB 0.391 31.892 31.700 -0.332 0.000 0.780 132 L N -1.324 119.785 121.223 -0.190 0.000 2.592 132 L HA 0.205 4.561 4.340 0.027 0.000 0.227 132 L C 1.264 177.977 176.870 -0.261 0.000 1.127 132 L CA -0.457 54.297 54.840 -0.144 0.000 0.884 132 L CB -0.545 41.511 42.059 -0.005 0.000 1.065 132 L HN -0.135 nan 8.230 nan 0.000 0.457 133 A N 0.404 123.100 122.820 -0.207 0.000 2.520 133 A HA 0.430 4.766 4.320 0.027 0.000 0.235 133 A C 0.767 178.202 177.584 -0.249 0.000 1.065 133 A CA 0.611 52.542 52.037 -0.177 0.000 0.764 133 A CB 0.111 19.044 19.000 -0.112 0.000 1.002 133 A HN 0.289 nan 8.150 nan 0.000 0.502 134 G N -0.184 108.475 108.800 -0.236 0.000 2.736 134 G HA2 0.452 4.429 3.960 0.027 0.000 0.229 134 G HA3 0.452 4.429 3.960 0.027 0.000 0.229 134 G C 0.853 175.671 174.900 -0.136 0.000 1.380 134 G CA -0.256 44.701 45.100 -0.239 0.000 1.040 134 G HN 0.592 nan 8.290 nan 0.000 0.568 135 I N -0.169 120.352 120.570 -0.082 0.000 2.252 135 I HA -0.088 4.098 4.170 0.027 0.000 0.245 135 I C 2.643 178.743 176.117 -0.028 0.000 1.102 135 I CA 0.824 62.139 61.300 0.024 0.000 1.385 135 I CB -0.160 37.861 38.000 0.034 0.000 1.064 135 I HN 0.326 nan 8.210 nan 0.000 0.414 136 I N 1.111 121.594 120.570 -0.145 0.000 2.099 136 I HA -0.210 3.976 4.170 0.027 0.000 0.239 136 I C -0.320 175.695 176.117 -0.170 0.000 1.066 136 I CA 1.728 62.857 61.300 -0.284 0.000 1.324 136 I CB -1.677 35.969 38.000 -0.590 0.000 1.037 136 I HN 0.181 nan 8.210 nan 0.000 0.401 137 P HA -0.127 nan 4.420 nan 0.000 0.216 137 P C 1.443 178.853 177.300 0.183 0.000 1.153 137 P CA 1.529 64.684 63.100 0.092 0.000 0.844 137 P CB -0.185 31.621 31.700 0.176 0.000 0.787 138 R N -0.409 120.068 120.500 -0.039 0.000 2.083 138 R HA -0.071 4.285 4.340 0.027 0.000 0.237 138 R C 2.451 178.645 176.300 -0.176 0.000 1.137 138 R CA 2.026 57.962 56.100 -0.273 0.000 0.951 138 R CB -1.500 28.331 30.300 -0.781 0.000 0.851 138 R HN 0.203 nan 8.270 nan 0.000 0.434 139 T N 1.914 116.462 114.554 -0.010 0.000 2.635 139 T HA -0.156 4.211 4.350 0.027 0.000 0.267 139 T C 1.950 176.739 174.700 0.148 0.000 1.040 139 T CA 1.346 63.546 62.100 0.167 0.000 1.156 139 T CB -0.275 68.698 68.868 0.176 0.000 0.863 139 T HN 0.129 nan 8.240 nan 0.000 0.430 140 L N 0.102 121.429 121.223 0.174 0.000 2.017 140 L HA -0.158 4.198 4.340 0.027 0.000 0.208 140 L C 2.721 179.836 176.870 0.407 0.000 1.073 140 L CA 1.581 56.575 54.840 0.256 0.000 0.745 140 L CB -0.768 41.464 42.059 0.288 0.000 0.894 140 L HN 0.424 nan 8.230 nan 0.000 0.432 141 H N 0.217 119.519 119.070 0.386 0.000 2.319 141 H HA -0.203 4.370 4.556 0.027 0.000 0.297 141 H C 2.211 177.675 175.328 0.227 0.000 1.097 141 H CA 1.791 58.052 56.048 0.355 0.000 1.285 141 H CB 0.223 30.069 29.762 0.139 0.000 1.368 141 H HN 0.349 nan 8.280 nan 0.000 0.495 142 Q N 0.323 120.255 119.800 0.221 0.000 2.167 142 Q HA -0.058 4.299 4.340 0.027 0.000 0.202 142 Q C 2.794 178.807 176.000 0.022 0.000 0.970 142 Q CA 0.640 56.526 55.803 0.138 0.000 0.855 142 Q CB -0.038 28.805 28.738 0.175 0.000 0.911 142 Q HN 0.579 nan 8.270 nan 0.000 0.438 143 I N -0.026 120.510 120.570 -0.057 0.000 2.208 143 I HA -0.288 3.899 4.170 0.027 0.000 0.245 143 I C 1.756 177.632 176.117 -0.402 0.000 1.097 143 I CA 1.257 62.387 61.300 -0.283 0.000 1.363 143 I CB -0.328 37.425 38.000 -0.413 0.000 1.051 143 I HN 0.078 nan 8.210 nan 0.000 0.413 144 F N 0.715 120.628 119.950 -0.061 0.000 2.293 144 F HA -0.139 4.404 4.527 0.027 0.000 0.300 144 F C 2.544 178.303 175.800 -0.069 0.000 1.086 144 F CA 0.986 58.978 58.000 -0.013 0.000 1.375 144 F CB -0.427 38.600 39.000 0.046 0.000 1.045 144 F HN 0.056 nan 8.300 nan 0.000 0.516 145 E N 0.470 120.696 120.200 0.044 0.000 2.076 145 E HA -0.115 4.251 4.350 0.027 0.000 0.190 145 E C 2.079 178.672 176.600 -0.012 0.000 0.979 145 E CA 0.757 57.168 56.400 0.019 0.000 0.807 145 E CB -0.296 29.420 29.700 0.027 0.000 0.761 145 E HN 0.410 nan 8.360 nan 0.000 0.454 146 K N 0.496 120.862 120.400 -0.057 0.000 2.148 146 K HA -0.000 4.336 4.320 0.027 0.000 0.204 146 K C 1.710 178.229 176.600 -0.135 0.000 1.050 146 K CA 0.686 56.924 56.287 -0.083 0.000 0.942 146 K CB 0.081 32.524 32.500 -0.095 0.000 0.724 146 K HN 0.069 nan 8.250 nan 0.000 0.446 147 L N 0.593 121.672 121.223 -0.241 0.000 2.791 147 L HA 0.056 4.412 4.340 0.027 0.000 0.239 147 L C 1.818 178.649 176.870 -0.066 0.000 1.203 147 L CA -0.071 54.579 54.840 -0.318 0.000 1.002 147 L CB 0.188 41.681 42.059 -0.943 0.000 1.295 147 L HN 0.137 nan 8.230 nan 0.000 0.504 148 T N 0.624 115.187 114.554 0.014 0.000 2.777 148 T HA -0.128 4.238 4.350 0.027 0.000 0.266 148 T C 0.797 175.564 174.700 0.111 0.000 1.040 148 T CA 1.970 64.138 62.100 0.112 0.000 1.141 148 T CB 0.071 68.990 68.868 0.085 0.000 0.868 148 T HN 0.599 nan 8.240 nan 0.000 0.444 149 D N 0.099 120.538 120.400 0.064 0.000 3.118 149 D HA 0.094 4.751 4.640 0.027 0.000 0.352 149 D C 0.186 176.508 176.300 0.037 0.000 1.498 149 D CA -0.475 53.560 54.000 0.059 0.000 0.759 149 D CB -1.305 39.524 40.800 0.048 0.000 1.251 149 D HN 0.419 nan 8.370 nan 0.000 0.504 150 N N 0.601 119.318 118.700 0.029 0.000 2.270 150 N HA 0.194 4.951 4.740 0.027 0.000 0.198 150 N C 1.492 177.011 175.510 0.015 0.000 1.117 150 N CA 0.444 53.501 53.050 0.011 0.000 0.845 150 N CB 0.316 38.796 38.487 -0.012 0.000 0.980 150 N HN 0.392 nan 8.380 nan 0.000 0.486 151 G N -0.723 108.096 108.800 0.031 0.000 2.175 151 G HA2 -0.240 3.737 3.960 0.027 0.000 0.244 151 G HA3 -0.240 3.737 3.960 0.027 0.000 0.244 151 G C -0.237 174.682 174.900 0.033 0.000 0.982 151 G CA 0.436 45.553 45.100 0.028 0.000 0.641 151 G HN 0.432 nan 8.290 nan 0.000 0.527 152 T N 2.527 117.108 114.554 0.046 0.000 2.738 152 T HA 0.495 4.861 4.350 0.027 0.000 0.298 152 T C -0.009 174.788 174.700 0.163 0.000 0.962 152 T CA -0.417 61.717 62.100 0.058 0.000 0.972 152 T CB 1.498 70.372 68.868 0.010 0.000 0.928 152 T HN 0.243 nan 8.240 nan 0.000 0.474 153 E N 3.163 123.430 120.200 0.111 0.000 2.373 153 E HA 0.439 4.805 4.350 0.027 0.000 0.267 153 E C -0.332 176.365 176.600 0.162 0.000 1.032 153 E CA -0.092 56.373 56.400 0.109 0.000 0.889 153 E CB 0.807 30.508 29.700 0.001 0.000 0.984 153 E HN 0.669 nan 8.360 nan 0.000 0.425 154 F N -1.552 118.369 119.950 -0.048 0.000 2.668 154 F HA 0.565 5.108 4.527 0.027 0.000 0.309 154 F C -0.899 174.894 175.800 -0.011 0.000 1.117 154 F CA -1.008 56.957 58.000 -0.059 0.000 0.951 154 F CB 1.177 40.138 39.000 -0.065 0.000 1.323 154 F HN 0.249 nan 8.300 nan 0.000 0.451 155 S N 1.061 116.791 115.700 0.050 0.000 2.570 155 S HA 0.874 5.361 4.470 0.027 0.000 0.286 155 S C -1.707 172.975 174.600 0.137 0.000 1.099 155 S CA -0.790 57.403 58.200 -0.011 0.000 0.913 155 S CB 1.764 64.967 63.200 0.005 0.000 1.085 155 S HN 0.827 nan 8.310 nan 0.000 0.480 156 V N 2.108 122.080 119.914 0.098 0.000 2.448 156 V HA 0.559 4.696 4.120 0.027 0.000 0.295 156 V C -0.362 175.756 176.094 0.040 0.000 1.025 156 V CA -0.557 61.796 62.300 0.088 0.000 0.859 156 V CB 1.375 33.248 31.823 0.085 0.000 0.988 156 V HN 0.915 nan 8.190 nan 0.000 0.431 157 K N 3.202 123.616 120.400 0.024 0.000 2.318 157 K HA 0.843 5.180 4.320 0.027 0.000 0.249 157 K C -1.071 175.515 176.600 -0.023 0.000 0.942 157 K CA -0.774 55.505 56.287 -0.013 0.000 0.808 157 K CB 2.696 35.178 32.500 -0.030 0.000 1.189 157 K HN 0.592 nan 8.250 nan 0.000 0.428 158 V N -1.598 118.276 119.914 -0.066 0.000 2.823 158 V HA 0.744 4.880 4.120 0.027 0.000 0.312 158 V C -0.690 175.246 176.094 -0.262 0.000 1.072 158 V CA -0.490 61.701 62.300 -0.182 0.000 0.937 158 V CB 1.936 33.651 31.823 -0.179 0.000 1.013 158 V HN 0.687 nan 8.190 nan 0.000 0.430 159 S N 3.332 118.801 115.700 -0.385 0.000 2.599 159 S HA 0.873 5.359 4.470 0.027 0.000 0.287 159 S C -1.222 173.091 174.600 -0.478 0.000 1.105 159 S CA -0.576 57.432 58.200 -0.321 0.000 0.899 159 S CB 1.756 64.851 63.200 -0.176 0.000 1.100 159 S HN 1.143 nan 8.310 nan 0.000 0.482 160 L N 2.881 123.931 121.223 -0.289 0.000 2.471 160 L HA 0.649 5.005 4.340 0.027 0.000 0.263 160 L C -1.632 175.222 176.870 -0.026 0.000 0.985 160 L CA -0.527 54.204 54.840 -0.181 0.000 0.868 160 L CB 1.116 43.112 42.059 -0.106 0.000 1.203 160 L HN 0.618 nan 8.230 nan 0.000 0.429 161 L N 4.297 125.526 121.223 0.010 0.000 2.309 161 L HA 0.662 5.018 4.340 0.027 0.000 0.282 161 L C -0.607 176.345 176.870 0.137 0.000 1.036 161 L CA 0.296 55.177 54.840 0.069 0.000 0.806 161 L CB 1.371 43.454 42.059 0.039 0.000 1.220 161 L HN 0.660 nan 8.230 nan 0.000 0.429 162 E N 5.487 125.816 120.200 0.216 0.000 2.312 162 E HA 0.525 4.891 4.350 0.027 0.000 0.267 162 E C -1.299 175.513 176.600 0.354 0.000 0.894 162 E CA -0.699 55.869 56.400 0.280 0.000 0.773 162 E CB 2.721 32.622 29.700 0.336 0.000 1.241 162 E HN 0.499 nan 8.360 nan 0.000 0.432 163 I N 2.191 122.956 120.570 0.326 0.000 2.447 163 I HA 0.332 4.518 4.170 0.027 0.000 0.287 163 I C -1.340 175.003 176.117 0.377 0.000 1.023 163 I CA -0.915 60.587 61.300 0.336 0.000 1.083 163 I CB 1.145 39.296 38.000 0.251 0.000 1.245 163 I HN 0.490 nan 8.210 nan 0.000 0.434 164 Y N 6.607 127.102 120.300 0.324 0.000 2.361 164 Y HA 0.322 4.893 4.550 0.034 0.000 0.328 164 Y C 0.536 176.585 175.900 0.248 0.000 1.044 164 Y CA -0.693 57.532 58.100 0.209 0.000 1.085 164 Y CB 1.241 39.808 38.460 0.179 0.000 1.194 164 Y HN 0.662 nan 8.280 nan 0.000 0.438 165 N N 5.071 123.528 118.700 -0.405 0.000 2.727 165 N HA -0.222 4.534 4.740 0.027 0.000 0.249 165 N C -0.497 175.012 175.510 -0.002 0.000 1.048 165 N CA 1.496 54.411 53.050 -0.225 0.000 0.714 165 N CB -0.307 38.034 38.487 -0.243 0.000 0.959 165 N HN 0.947 nan 8.380 nan 0.000 0.544 166 E N -1.998 118.224 120.200 0.037 0.000 2.883 166 E HA -0.222 4.145 4.350 0.027 0.000 0.271 166 E C -0.332 176.289 176.600 0.036 0.000 1.049 166 E CA 1.285 57.711 56.400 0.042 0.000 0.817 166 E CB -0.805 28.902 29.700 0.012 0.000 1.407 166 E HN 0.612 nan 8.360 nan 0.000 0.434 167 E N -0.244 120.011 120.200 0.091 0.000 2.235 167 E HA 0.558 4.925 4.350 0.027 0.000 0.265 167 E C 0.533 177.042 176.600 -0.152 0.000 0.940 167 E CA -0.820 55.546 56.400 -0.056 0.000 0.819 167 E CB 1.404 31.064 29.700 -0.068 0.000 1.206 167 E HN 0.042 nan 8.360 nan 0.000 0.409 168 L N 1.983 122.960 121.223 -0.409 0.000 2.307 168 L HA 0.517 4.874 4.340 0.027 0.000 0.284 168 L C -0.611 175.886 176.870 -0.622 0.000 1.023 168 L CA -0.609 54.053 54.840 -0.295 0.000 0.810 168 L CB 0.524 42.486 42.059 -0.163 0.000 1.231 168 L HN 0.342 nan 8.230 nan 0.000 0.423 169 F N 0.427 120.433 119.950 0.093 0.000 2.563 169 F HA 0.347 4.889 4.527 0.025 0.000 0.316 169 F C -0.068 175.765 175.800 0.054 0.000 1.076 169 F CA -0.843 57.202 58.000 0.075 0.000 0.921 169 F CB 1.885 40.950 39.000 0.109 0.000 1.209 169 F HN 0.334 nan 8.300 nan 0.000 0.462 170 D N 2.826 123.338 120.400 0.186 0.000 2.392 170 D HA 0.243 4.899 4.640 0.027 0.000 0.228 170 D C 0.014 176.369 176.300 0.092 0.000 1.074 170 D CA -0.174 53.885 54.000 0.098 0.000 0.838 170 D CB 1.290 42.117 40.800 0.046 0.000 1.067 170 D HN 0.378 nan 8.370 nan 0.000 0.511 171 L N 4.129 125.396 121.223 0.074 0.000 2.629 171 L HA 0.175 4.531 4.340 0.027 0.000 0.230 171 L C 1.217 178.094 176.870 0.011 0.000 1.151 171 L CA 0.374 55.243 54.840 0.049 0.000 0.924 171 L CB -0.167 41.936 42.059 0.074 0.000 1.137 171 L HN 0.550 nan 8.230 nan 0.000 0.457 172 L N -1.256 119.963 121.223 -0.006 0.000 2.966 172 L HA 0.201 4.557 4.340 0.027 0.000 0.262 172 L C 0.766 177.625 176.870 -0.018 0.000 1.165 172 L CA -0.145 54.681 54.840 -0.024 0.000 0.978 172 L CB 0.342 42.368 42.059 -0.056 0.000 1.337 172 L HN 0.130 nan 8.230 nan 0.000 0.563 173 N N 2.210 120.906 118.700 -0.006 0.000 2.420 173 N HA 0.089 4.845 4.740 0.027 0.000 0.262 173 N C -1.830 173.677 175.510 -0.005 0.000 1.144 173 N CA -1.385 51.663 53.050 -0.004 0.000 0.952 173 N CB 1.625 40.116 38.487 0.005 0.000 1.081 173 N HN -0.084 nan 8.380 nan 0.000 0.480 174 P HA 0.007 nan 4.420 nan 0.000 0.227 174 P C 0.685 177.981 177.300 -0.006 0.000 1.161 174 P CA 0.763 63.857 63.100 -0.009 0.000 0.788 174 P CB 0.265 31.959 31.700 -0.009 0.000 0.822 175 S N -2.193 113.505 115.700 -0.003 0.000 2.554 175 S HA 0.200 4.687 4.470 0.027 0.000 0.226 175 S C 0.622 175.224 174.600 0.002 0.000 0.980 175 S CA -0.281 57.919 58.200 -0.001 0.000 0.939 175 S CB -0.729 62.471 63.200 -0.000 0.000 0.832 175 S HN 0.115 nan 8.310 nan 0.000 0.486 176 S N 1.256 116.959 115.700 0.005 0.000 2.501 176 S HA 0.523 5.009 4.470 0.027 0.000 0.301 176 S C -0.773 173.834 174.600 0.012 0.000 1.096 176 S CA -0.626 57.581 58.200 0.012 0.000 1.063 176 S CB 1.304 64.516 63.200 0.020 0.000 1.042 176 S HN 0.367 nan 8.310 nan 0.000 0.494 177 D N 2.248 122.656 120.400 0.013 0.000 2.389 177 D HA 0.166 4.822 4.640 0.027 0.000 0.247 177 D C 1.598 177.915 176.300 0.028 0.000 1.128 177 D CA -0.418 53.586 54.000 0.007 0.000 0.884 177 D CB 0.919 41.720 40.800 0.003 0.000 1.194 177 D HN 0.356 nan 8.370 nan 0.000 0.441 178 V N 2.459 122.375 119.914 0.004 0.000 2.311 178 V HA -0.354 3.782 4.120 0.027 0.000 0.256 178 V C 2.263 178.432 176.094 0.125 0.000 1.077 178 V CA 2.317 64.625 62.300 0.014 0.000 1.067 178 V CB -1.779 29.972 31.823 -0.120 0.000 0.659 178 V HN 0.764 nan 8.190 nan 0.000 0.451 179 S N 0.041 115.791 115.700 0.083 0.000 2.547 179 S HA -0.086 4.400 4.470 0.027 0.000 0.235 179 S C 0.767 175.516 174.600 0.249 0.000 0.980 179 S CA 0.261 58.573 58.200 0.185 0.000 0.941 179 S CB -0.781 62.463 63.200 0.074 0.000 0.763 179 S HN 0.778 nan 8.310 nan 0.000 0.532 180 E N 2.989 123.284 120.200 0.157 0.000 2.299 180 E HA 0.132 4.498 4.350 0.027 0.000 0.272 180 E C -0.069 176.543 176.600 0.019 0.000 1.043 180 E CA -0.059 56.389 56.400 0.080 0.000 0.895 180 E CB 0.397 30.125 29.700 0.047 0.000 1.011 180 E HN 0.431 nan 8.360 nan 0.000 0.432 181 R N 2.838 123.279 120.500 -0.098 0.000 2.531 181 R HA 0.423 4.779 4.340 0.027 0.000 0.273 181 R C 0.474 176.659 176.300 -0.192 0.000 1.070 181 R CA -0.544 55.360 56.100 -0.327 0.000 1.112 181 R CB 0.393 30.492 30.300 -0.336 0.000 1.049 181 R HN 0.382 nan 8.270 nan 0.000 0.508 182 L N 1.131 122.224 121.223 -0.218 0.000 2.387 182 L HA 0.402 4.758 4.340 0.027 0.000 0.266 182 L C 0.576 177.357 176.870 -0.148 0.000 1.059 182 L CA -0.806 53.961 54.840 -0.122 0.000 0.801 182 L CB 0.747 42.754 42.059 -0.087 0.000 1.223 182 L HN 0.282 nan 8.230 nan 0.000 0.456 183 Q N 1.664 121.391 119.800 -0.121 0.000 2.274 183 Q HA 0.577 4.933 4.340 0.027 0.000 0.260 183 Q C -0.954 174.828 176.000 -0.364 0.000 0.974 183 Q CA -0.522 55.116 55.803 -0.276 0.000 0.876 183 Q CB 2.889 31.476 28.738 -0.250 0.000 1.297 183 Q HN 0.512 nan 8.270 nan 0.000 0.446 184 M N 2.535 121.806 119.600 -0.548 0.000 2.456 184 M HA 0.606 5.103 4.480 0.027 0.000 0.324 184 M C -1.872 174.022 176.300 -0.676 0.000 1.124 184 M CA -0.419 54.651 55.300 -0.383 0.000 0.959 184 M CB 1.041 33.521 32.600 -0.201 0.000 1.692 184 M HN 0.560 nan 8.290 nan 0.000 0.444 185 F N 0.586 120.528 119.950 -0.014 0.000 2.613 185 F HA 0.458 5.003 4.527 0.030 0.000 0.314 185 F C -0.348 175.446 175.800 -0.010 0.000 1.075 185 F CA -0.997 56.997 58.000 -0.010 0.000 0.945 185 F CB 1.101 40.094 39.000 -0.011 0.000 1.310 185 F HN 0.477 nan 8.300 nan 0.000 0.467 186 D N 0.822 121.330 120.400 0.181 0.000 2.443 186 D HA -0.001 4.655 4.640 0.027 0.000 0.239 186 D C -0.635 175.718 176.300 0.089 0.000 1.136 186 D CA 0.316 54.377 54.000 0.101 0.000 0.879 186 D CB 0.804 41.646 40.800 0.071 0.000 1.195 186 D HN 0.385 nan 8.370 nan 0.000 0.443 187 D N 1.624 122.054 120.400 0.049 0.000 2.347 187 D HA 0.139 4.795 4.640 0.027 0.000 0.235 187 D C -1.745 174.562 176.300 0.011 0.000 1.149 187 D CA -2.196 51.820 54.000 0.026 0.000 0.850 187 D CB 1.569 42.377 40.800 0.014 0.000 1.061 187 D HN -0.061 nan 8.370 nan 0.000 0.487 188 P HA -0.098 nan 4.420 nan 0.000 0.216 188 P C 0.740 178.038 177.300 -0.004 0.000 1.150 188 P CA 1.147 64.246 63.100 -0.002 0.000 0.837 188 P CB 0.192 31.885 31.700 -0.013 0.000 0.786 189 R N -1.637 118.858 120.500 -0.008 0.000 2.323 189 R HA 0.115 4.472 4.340 0.027 0.000 0.198 189 R C 0.043 176.338 176.300 -0.007 0.000 0.988 189 R CA 0.507 56.602 56.100 -0.008 0.000 1.041 189 R CB -0.593 29.700 30.300 -0.012 0.000 0.926 189 R HN 0.150 nan 8.270 nan 0.000 0.476 190 N N 2.393 121.090 118.700 -0.006 0.000 2.573 190 N HA 0.050 4.807 4.740 0.027 0.000 0.262 190 N C -1.253 174.253 175.510 -0.006 0.000 1.029 190 N CA -0.616 52.430 53.050 -0.008 0.000 0.882 190 N CB 1.702 40.182 38.487 -0.012 0.000 1.204 190 N HN 0.228 nan 8.380 nan 0.000 0.519 191 K N 1.849 122.246 120.400 -0.005 0.000 2.477 191 K HA -0.141 4.195 4.320 0.027 0.000 0.275 191 K C 0.816 177.403 176.600 -0.021 0.000 1.054 191 K CA 0.363 56.647 56.287 -0.006 0.000 1.135 191 K CB 0.676 33.174 32.500 -0.003 0.000 0.854 191 K HN 0.753 nan 8.250 nan 0.000 0.484 192 R N -0.038 120.448 120.500 -0.023 0.000 3.603 192 R HA -0.160 4.196 4.340 0.027 0.000 0.479 192 R C 0.110 176.377 176.300 -0.055 0.000 0.745 192 R CA 1.093 57.160 56.100 -0.054 0.000 1.476 192 R CB -2.444 27.796 30.300 -0.100 0.000 2.147 192 R HN 0.779 nan 8.270 nan 0.000 0.447 193 G N 1.007 109.789 108.800 -0.031 0.000 2.572 193 G HA2 0.516 4.492 3.960 0.027 0.000 0.261 193 G HA3 0.516 4.492 3.960 0.027 0.000 0.261 193 G C 0.192 175.091 174.900 -0.002 0.000 1.197 193 G CA -0.101 44.987 45.100 -0.021 0.000 0.870 193 G HN 0.770 nan 8.290 nan 0.000 0.548 194 V N -1.174 118.743 119.914 0.005 0.000 2.864 194 V HA 0.754 4.890 4.120 0.027 0.000 0.314 194 V C -0.294 175.826 176.094 0.044 0.000 1.073 194 V CA -1.284 61.034 62.300 0.030 0.000 0.956 194 V CB 1.853 33.686 31.823 0.017 0.000 1.023 194 V HN 0.593 nan 8.190 nan 0.000 0.435 195 I N 3.700 124.325 120.570 0.092 0.000 2.378 195 I HA 0.441 4.628 4.170 0.027 0.000 0.291 195 I C -0.696 175.507 176.117 0.142 0.000 0.992 195 I CA -0.593 60.770 61.300 0.105 0.000 1.154 195 I CB 1.812 39.876 38.000 0.107 0.000 1.315 195 I HN 0.442 nan 8.210 nan 0.000 0.448 196 I N 6.470 127.089 120.570 0.081 0.000 2.287 196 I HA 0.177 4.364 4.170 0.027 0.000 0.290 196 I C 0.412 176.581 176.117 0.087 0.000 1.069 196 I CA -0.577 60.761 61.300 0.062 0.000 1.237 196 I CB 0.558 38.566 38.000 0.014 0.000 1.418 196 I HN 0.597 nan 8.210 nan 0.000 0.481 197 K N 4.983 125.484 120.400 0.168 0.000 2.436 197 K HA 0.262 4.598 4.320 0.027 0.000 0.282 197 K C 1.158 177.804 176.600 0.076 0.000 1.044 197 K CA 1.014 57.398 56.287 0.162 0.000 1.028 197 K CB 0.223 32.912 32.500 0.316 0.000 0.919 197 K HN 0.893 nan 8.250 nan 0.000 0.474 198 G N 3.173 112.000 108.800 0.044 0.000 2.176 198 G HA2 -0.262 3.715 3.960 0.027 0.000 0.253 198 G HA3 -0.262 3.715 3.960 0.027 0.000 0.253 198 G C -0.215 174.690 174.900 0.009 0.000 0.979 198 G CA 0.061 45.175 45.100 0.022 0.000 0.641 198 G HN 0.591 nan 8.290 nan 0.000 0.530 199 L N 2.338 123.565 121.223 0.006 0.000 2.562 199 L HA 0.404 4.760 4.340 0.027 0.000 0.271 199 L C 0.594 177.453 176.870 -0.018 0.000 1.167 199 L CA -0.322 54.514 54.840 -0.007 0.000 0.917 199 L CB 0.221 42.273 42.059 -0.012 0.000 1.187 199 L HN 0.224 nan 8.230 nan 0.000 0.482 200 E N 5.087 125.273 120.200 -0.022 0.000 2.366 200 E HA 0.052 4.419 4.350 0.027 0.000 0.266 200 E C -0.563 176.007 176.600 -0.050 0.000 1.015 200 E CA 0.180 56.562 56.400 -0.029 0.000 0.906 200 E CB 0.454 30.139 29.700 -0.026 0.000 0.979 200 E HN 0.582 nan 8.360 nan 0.000 0.443 201 E N 3.202 123.374 120.200 -0.047 0.000 2.109 201 E HA 0.331 4.697 4.350 0.027 0.000 0.278 201 E C -0.171 176.398 176.600 -0.052 0.000 0.954 201 E CA -0.355 56.008 56.400 -0.061 0.000 0.779 201 E CB 1.276 30.944 29.700 -0.054 0.000 1.093 201 E HN 0.333 nan 8.360 nan 0.000 0.401 202 I N 2.808 123.341 120.570 -0.062 0.000 2.315 202 I HA 0.121 4.307 4.170 0.027 0.000 0.291 202 I C 0.254 176.336 176.117 -0.058 0.000 1.006 202 I CA -0.469 60.803 61.300 -0.046 0.000 1.265 202 I CB 1.394 39.371 38.000 -0.039 0.000 1.387 202 I HN 0.378 nan 8.210 nan 0.000 0.475 203 T N 6.125 120.626 114.554 -0.089 0.000 2.814 203 T HA 0.184 4.550 4.350 0.027 0.000 0.297 203 T C 0.127 174.682 174.700 -0.242 0.000 0.956 203 T CA -0.305 61.673 62.100 -0.204 0.000 1.123 203 T CB 0.754 69.407 68.868 -0.359 0.000 0.902 203 T HN 0.233 nan 8.240 nan 0.000 0.528 204 V N 5.234 125.085 119.914 -0.105 0.000 2.318 204 V HA 0.174 4.310 4.120 0.027 0.000 0.271 204 V C 0.641 176.782 176.094 0.080 0.000 1.030 204 V CA -0.484 61.848 62.300 0.053 0.000 0.844 204 V CB 0.315 32.299 31.823 0.269 0.000 1.015 204 V HN 0.933 nan 8.190 nan 0.000 0.460 205 H N 3.028 122.165 119.070 0.111 0.000 2.470 205 H HA 0.076 4.648 4.556 0.028 0.000 0.289 205 H C 0.878 176.213 175.328 0.012 0.000 1.033 205 H CA 1.222 57.307 56.048 0.063 0.000 1.331 205 H CB 0.223 29.987 29.762 0.002 0.000 1.414 205 H HN 0.846 nan 8.280 nan 0.000 0.545 206 N N -1.541 117.097 118.700 -0.103 0.000 3.179 206 N HA 0.013 4.769 4.740 0.027 0.000 0.250 206 N C 0.173 175.112 175.510 -0.951 0.000 1.507 206 N CA -0.858 51.807 53.050 -0.640 0.000 0.883 206 N CB 0.965 39.300 38.487 -0.255 0.000 1.435 206 N HN -0.006 nan 8.380 nan 0.000 0.532 207 K N -1.062 118.727 120.400 -1.019 0.000 2.283 207 K HA -0.071 4.266 4.320 0.027 0.000 0.202 207 K C -0.426 176.205 176.600 0.051 0.000 1.048 207 K CA 1.352 57.385 56.287 -0.423 0.000 0.948 207 K CB -0.231 32.141 32.500 -0.214 0.000 0.742 207 K HN 0.494 nan 8.250 nan 0.000 0.458 208 D N 1.537 121.928 120.400 -0.016 0.000 2.349 208 D HA -0.023 4.634 4.640 0.027 0.000 0.224 208 D C 0.791 177.143 176.300 0.086 0.000 1.029 208 D CA 0.596 54.660 54.000 0.106 0.000 0.879 208 D CB 0.396 41.227 40.800 0.052 0.000 0.906 208 D HN 0.492 nan 8.370 nan 0.000 0.528 209 E N -0.313 119.906 120.200 0.033 0.000 2.460 209 E HA 0.026 4.392 4.350 0.027 0.000 0.200 209 E C 1.971 178.574 176.600 0.005 0.000 1.011 209 E CA -0.103 56.318 56.400 0.034 0.000 0.912 209 E CB 0.914 30.651 29.700 0.061 0.000 0.953 209 E HN -0.011 nan 8.360 nan 0.000 0.494 210 V N 0.852 120.759 119.914 -0.012 0.000 2.261 210 V HA -0.304 3.832 4.120 0.027 0.000 0.246 210 V C 1.980 177.892 176.094 -0.303 0.000 1.047 210 V CA 1.938 64.168 62.300 -0.116 0.000 1.015 210 V CB -0.523 31.207 31.823 -0.155 0.000 0.642 210 V HN 0.366 nan 8.190 nan 0.000 0.446 211 Y N 0.302 120.212 120.300 -0.650 0.000 2.181 211 Y HA -0.308 4.258 4.550 0.027 0.000 0.288 211 Y C 2.840 178.549 175.900 -0.317 0.000 1.146 211 Y CA 2.276 59.945 58.100 -0.719 0.000 1.164 211 Y CB 0.005 37.910 38.460 -0.926 0.000 0.982 211 Y HN 0.280 nan 8.280 nan 0.000 0.515 212 Q N 0.227 119.893 119.800 -0.222 0.000 2.167 212 Q HA -0.165 4.191 4.340 0.027 0.000 0.202 212 Q C 2.020 177.912 176.000 -0.180 0.000 0.970 212 Q CA 1.716 57.405 55.803 -0.191 0.000 0.855 212 Q CB -0.198 28.504 28.738 -0.060 0.000 0.911 212 Q HN 0.649 nan 8.270 nan 0.000 0.438 213 I N 0.543 121.030 120.570 -0.137 0.000 2.179 213 I HA -0.326 3.860 4.170 0.027 0.000 0.242 213 I C 2.136 178.192 176.117 -0.102 0.000 1.088 213 I CA 1.055 62.306 61.300 -0.082 0.000 1.357 213 I CB -0.242 37.747 38.000 -0.018 0.000 1.051 213 I HN 0.271 nan 8.210 nan 0.000 0.409 214 L N 0.137 121.252 121.223 -0.179 0.000 2.046 214 L HA -0.218 4.138 4.340 0.027 0.000 0.208 214 L C 2.518 179.240 176.870 -0.245 0.000 1.077 214 L CA 1.496 56.227 54.840 -0.182 0.000 0.747 214 L CB -0.763 41.128 42.059 -0.281 0.000 0.896 214 L HN 0.268 nan 8.230 nan 0.000 0.432 215 E N 0.482 120.439 120.200 -0.406 0.000 2.058 215 E HA -0.257 4.109 4.350 0.027 0.000 0.194 215 E C 2.225 178.722 176.600 -0.171 0.000 0.997 215 E CA 1.409 57.608 56.400 -0.335 0.000 0.801 215 E CB -0.044 29.426 29.700 -0.384 0.000 0.746 215 E HN 0.432 nan 8.360 nan 0.000 0.450 216 K N 0.010 120.330 120.400 -0.135 0.000 2.063 216 K HA -0.129 4.208 4.320 0.027 0.000 0.208 216 K C 2.233 178.798 176.600 -0.059 0.000 1.048 216 K CA 1.142 57.381 56.287 -0.081 0.000 0.928 216 K CB -0.360 32.103 32.500 -0.062 0.000 0.713 216 K HN 0.166 nan 8.250 nan 0.000 0.442 217 G N 1.254 110.026 108.800 -0.046 0.000 2.491 217 G HA2 -0.324 3.652 3.960 0.027 0.000 0.218 217 G HA3 -0.324 3.652 3.960 0.027 0.000 0.218 217 G C 1.636 176.524 174.900 -0.020 0.000 1.180 217 G CA 1.148 46.241 45.100 -0.011 0.000 0.774 217 G HN 0.380 nan 8.290 nan 0.000 0.562 218 A N 1.053 123.846 122.820 -0.044 0.000 1.940 218 A HA 0.233 4.570 4.320 0.027 0.000 0.219 218 A C 2.818 180.373 177.584 -0.049 0.000 1.176 218 A CA 2.355 54.367 52.037 -0.042 0.000 0.631 218 A CB -0.758 18.204 19.000 -0.063 0.000 0.814 218 A HN 0.862 nan 8.150 nan 0.000 0.446 219 A N -0.292 122.492 122.820 -0.060 0.000 1.902 219 A HA -0.150 4.186 4.320 0.027 0.000 0.217 219 A C 2.127 179.669 177.584 -0.070 0.000 1.181 219 A CA 1.743 53.744 52.037 -0.060 0.000 0.623 219 A CB -0.399 18.566 19.000 -0.058 0.000 0.818 219 A HN 0.524 nan 8.150 nan 0.000 0.443 220 K N -0.701 119.659 120.400 -0.066 0.000 2.097 220 K HA -0.081 4.256 4.320 0.027 0.000 0.205 220 K C 2.276 178.796 176.600 -0.132 0.000 1.050 220 K CA 1.032 57.269 56.287 -0.085 0.000 0.938 220 K CB -0.188 32.279 32.500 -0.055 0.000 0.718 220 K HN 0.349 nan 8.250 nan 0.000 0.442 221 R N 0.263 120.705 120.500 -0.096 0.000 2.105 221 R HA -0.102 4.254 4.340 0.027 0.000 0.239 221 R C 2.253 178.456 176.300 -0.162 0.000 1.135 221 R CA 1.593 57.626 56.100 -0.112 0.000 0.967 221 R CB -0.555 29.750 30.300 0.009 0.000 0.861 221 R HN 0.233 nan 8.270 nan 0.000 0.442 222 T N 0.364 114.850 114.554 -0.113 0.000 2.708 222 T HA -0.122 4.245 4.350 0.027 0.000 0.266 222 T C 1.860 176.465 174.700 -0.158 0.000 1.037 222 T CA 1.931 63.965 62.100 -0.109 0.000 1.146 222 T CB -0.314 68.511 68.868 -0.073 0.000 0.865 222 T HN 0.329 nan 8.240 nan 0.000 0.435 223 T N 2.180 116.633 114.554 -0.168 0.000 2.684 223 T HA -0.091 4.275 4.350 0.027 0.000 0.267 223 T C 2.415 176.935 174.700 -0.299 0.000 1.036 223 T CA 1.264 63.251 62.100 -0.188 0.000 1.148 223 T CB -0.715 68.061 68.868 -0.154 0.000 0.863 223 T HN 0.444 nan 8.240 nan 0.000 0.436 224 A N 1.737 124.284 122.820 -0.455 0.000 1.903 224 A HA -0.054 4.282 4.320 0.027 0.000 0.219 224 A C 2.676 179.800 177.584 -0.767 0.000 1.191 224 A CA 2.294 53.834 52.037 -0.829 0.000 0.638 224 A CB -1.301 16.834 19.000 -1.441 0.000 0.823 224 A HN 0.554 nan 8.150 nan 0.000 0.451 225 A N -1.509 121.003 122.820 -0.513 0.000 1.972 225 A HA -0.078 4.259 4.320 0.027 0.000 0.219 225 A C 2.261 179.741 177.584 -0.174 0.000 1.169 225 A CA 2.279 54.176 52.037 -0.234 0.000 0.635 225 A CB -1.148 17.797 19.000 -0.092 0.000 0.810 225 A HN 0.467 nan 8.150 nan 0.000 0.446 226 T N 0.102 114.548 114.554 -0.181 0.000 2.904 226 T HA 0.022 4.389 4.350 0.027 0.000 0.267 226 T C 1.716 176.336 174.700 -0.133 0.000 1.059 226 T CA 1.267 63.292 62.100 -0.125 0.000 1.137 226 T CB -0.226 68.576 68.868 -0.110 0.000 0.879 226 T HN 0.385 nan 8.240 nan 0.000 0.467 227 L N -0.655 120.449 121.223 -0.198 0.000 2.162 227 L HA 0.279 4.635 4.340 0.027 0.000 0.205 227 L C 0.861 177.627 176.870 -0.174 0.000 1.086 227 L CA 0.700 55.431 54.840 -0.180 0.000 0.778 227 L CB -0.090 41.835 42.059 -0.224 0.000 0.928 227 L HN 0.219 nan 8.230 nan 0.000 0.446 228 M N 0.170 119.612 119.600 -0.263 0.000 2.311 228 M HA 0.271 4.768 4.480 0.027 0.000 0.325 228 M C -0.820 175.413 176.300 -0.112 0.000 1.061 228 M CA -0.741 54.403 55.300 -0.260 0.000 0.957 228 M CB 1.816 34.002 32.600 -0.691 0.000 1.646 228 M HN -0.057 nan 8.290 nan 0.000 0.434 229 N N 2.123 120.858 118.700 0.058 0.000 2.454 229 N HA 0.182 4.938 4.740 0.027 0.000 0.260 229 N C 0.481 176.087 175.510 0.161 0.000 1.218 229 N CA 0.568 53.681 53.050 0.105 0.000 0.904 229 N CB 0.581 39.145 38.487 0.128 0.000 1.065 229 N HN 0.923 nan 8.380 nan 0.000 0.462 230 A N 1.407 124.286 122.820 0.098 0.000 2.665 230 A HA -0.294 4.043 4.320 0.027 0.000 0.301 230 A C 1.228 178.886 177.584 0.123 0.000 1.509 230 A CA 1.109 53.201 52.037 0.091 0.000 0.789 230 A CB -2.468 16.576 19.000 0.073 0.000 1.024 230 A HN 0.828 nan 8.150 nan 0.000 0.460 231 Y N 1.320 121.589 120.300 -0.051 0.000 2.114 231 Y HA -0.300 4.268 4.550 0.031 0.000 0.282 231 Y C 2.628 178.509 175.900 -0.033 0.000 1.165 231 Y CA 3.167 61.182 58.100 -0.141 0.000 1.148 231 Y CB -0.232 38.028 38.460 -0.334 0.000 0.972 231 Y HN 0.927 nan 8.280 nan 0.000 0.504 232 S N -1.903 113.812 115.700 0.025 0.000 2.428 232 S HA -0.124 4.363 4.470 0.027 0.000 0.230 232 S C 1.915 176.462 174.600 -0.088 0.000 1.014 232 S CA 1.239 59.423 58.200 -0.025 0.000 0.957 232 S CB -0.487 62.739 63.200 0.043 0.000 0.784 232 S HN 0.386 nan 8.310 nan 0.000 0.499 233 S N 1.429 117.086 115.700 -0.071 0.000 2.439 233 S HA 0.234 4.721 4.470 0.027 0.000 0.224 233 S C 1.825 176.341 174.600 -0.141 0.000 1.029 233 S CA 0.102 58.249 58.200 -0.089 0.000 0.946 233 S CB -0.062 63.105 63.200 -0.054 0.000 0.797 233 S HN 0.541 nan 8.310 nan 0.000 0.504 234 R N 1.558 121.986 120.500 -0.120 0.000 2.290 234 R HA 0.196 4.552 4.340 0.027 0.000 0.197 234 R C 0.487 176.634 176.300 -0.255 0.000 0.913 234 R CA 0.101 56.110 56.100 -0.152 0.000 1.040 234 R CB 0.270 30.542 30.300 -0.047 0.000 0.992 234 R HN 0.340 nan 8.270 nan 0.000 0.500 235 S N 0.328 115.850 115.700 -0.298 0.000 2.616 235 S HA 0.275 4.761 4.470 0.027 0.000 0.277 235 S C -0.290 174.105 174.600 -0.342 0.000 1.234 235 S CA -0.747 57.257 58.200 -0.327 0.000 1.028 235 S CB 1.239 64.008 63.200 -0.719 0.000 0.988 235 S HN 0.115 nan 8.310 nan 0.000 0.522 236 H N 0.972 120.036 119.070 -0.010 0.000 2.469 236 H HA 0.599 5.168 4.556 0.022 0.000 0.342 236 H C -0.251 175.116 175.328 0.064 0.000 1.115 236 H CA -0.466 55.607 56.048 0.042 0.000 1.204 236 H CB 1.810 31.621 29.762 0.080 0.000 1.492 236 H HN 0.851 nan 8.280 nan 0.000 0.499 237 S N 1.468 117.280 115.700 0.186 0.000 2.526 237 S HA 0.547 5.034 4.470 0.027 0.000 0.293 237 S C -0.629 174.067 174.600 0.159 0.000 1.092 237 S CA -0.820 57.480 58.200 0.166 0.000 0.980 237 S CB 1.844 65.132 63.200 0.146 0.000 1.048 237 S HN 0.264 nan 8.310 nan 0.000 0.483 238 V N 3.474 123.470 119.914 0.137 0.000 2.349 238 V HA 0.437 4.574 4.120 0.027 0.000 0.284 238 V C -1.169 174.988 176.094 0.105 0.000 1.014 238 V CA -0.542 61.819 62.300 0.102 0.000 0.826 238 V CB 0.584 32.441 31.823 0.057 0.000 1.009 238 V HN 0.900 nan 8.190 nan 0.000 0.431 239 F N 3.830 123.785 119.950 0.009 0.000 2.404 239 F HA 0.588 5.130 4.527 0.026 0.000 0.358 239 F C 0.610 176.407 175.800 -0.006 0.000 1.120 239 F CA 0.206 58.210 58.000 0.007 0.000 1.144 239 F CB 1.178 40.182 39.000 0.007 0.000 1.133 239 F HN 0.412 nan 8.300 nan 0.000 0.495 240 S N 4.640 120.253 115.700 -0.145 0.000 2.451 240 S HA 0.684 5.170 4.470 0.027 0.000 0.301 240 S C -0.957 173.629 174.600 -0.025 0.000 1.116 240 S CA -0.671 57.510 58.200 -0.031 0.000 1.093 240 S CB 1.615 64.769 63.200 -0.077 0.000 1.017 240 S HN 0.385 nan 8.310 nan 0.000 0.482 241 V N 3.541 123.509 119.914 0.091 0.000 2.409 241 V HA 0.486 4.623 4.120 0.027 0.000 0.291 241 V C -0.181 175.940 176.094 0.045 0.000 1.020 241 V CA -0.610 61.749 62.300 0.097 0.000 0.848 241 V CB 1.750 33.672 31.823 0.165 0.000 0.990 241 V HN 0.868 nan 8.190 nan 0.000 0.430 242 T N 6.418 120.987 114.554 0.024 0.000 2.786 242 T HA 0.659 5.025 4.350 0.027 0.000 0.283 242 T C -0.293 174.433 174.700 0.043 0.000 0.992 242 T CA -0.141 61.971 62.100 0.020 0.000 0.954 242 T CB 0.930 69.796 68.868 -0.003 0.000 0.934 242 T HN 0.423 nan 8.240 nan 0.000 0.440 243 I N 3.483 124.083 120.570 0.050 0.000 2.382 243 I HA 0.281 4.467 4.170 0.027 0.000 0.285 243 I C -0.365 175.833 176.117 0.135 0.000 1.007 243 I CA -0.866 60.481 61.300 0.079 0.000 1.142 243 I CB 0.951 38.956 38.000 0.010 0.000 1.289 243 I HN 0.581 nan 8.210 nan 0.000 0.453 244 H N 7.830 126.929 119.070 0.049 0.000 2.519 244 H HA 0.621 5.193 4.556 0.027 0.000 0.316 244 H C -1.132 174.238 175.328 0.070 0.000 1.065 244 H CA -0.394 55.676 56.048 0.036 0.000 1.264 244 H CB 0.982 30.758 29.762 0.022 0.000 1.413 244 H HN 0.491 nan 8.280 nan 0.000 0.465 245 M N 4.330 123.879 119.600 -0.086 0.000 2.465 245 M HA 0.345 4.842 4.480 0.027 0.000 0.316 245 M C -0.804 175.391 176.300 -0.174 0.000 1.121 245 M CA -0.711 54.536 55.300 -0.089 0.000 0.934 245 M CB 2.338 34.923 32.600 -0.026 0.000 1.692 245 M HN 0.493 nan 8.290 nan 0.000 0.444 246 K N 2.198 122.526 120.400 -0.121 0.000 2.541 246 K HA 0.474 4.810 4.320 0.027 0.000 0.250 246 K C -1.504 175.072 176.600 -0.039 0.000 0.950 246 K CA -0.397 55.831 56.287 -0.098 0.000 0.805 246 K CB 1.760 34.185 32.500 -0.124 0.000 1.166 246 K HN 0.674 nan 8.250 nan 0.000 0.430 247 E N 1.492 121.673 120.200 -0.031 0.000 2.207 247 E HA 0.340 4.707 4.350 0.027 0.000 0.270 247 E C -1.110 175.482 176.600 -0.013 0.000 0.927 247 E CA -0.980 55.410 56.400 -0.016 0.000 0.799 247 E CB 2.244 31.933 29.700 -0.017 0.000 1.172 247 E HN 0.416 nan 8.360 nan 0.000 0.404 248 T N 1.481 116.031 114.554 -0.007 0.000 2.792 248 T HA 0.308 4.674 4.350 0.027 0.000 0.280 248 T C 0.117 174.816 174.700 -0.003 0.000 0.990 248 T CA -0.913 61.184 62.100 -0.005 0.000 0.960 248 T CB 1.172 70.038 68.868 -0.003 0.000 0.939 248 T HN 0.605 nan 8.240 nan 0.000 0.439 249 T N 0.000 114.553 114.554 -0.003 0.000 2.732 249 T HA 0.322 4.688 4.350 0.027 0.000 0.287 249 T C 1.907 176.607 174.700 -0.000 0.000 0.993 249 T CA -0.800 61.299 62.100 -0.002 0.000 0.966 249 T CB 0.130 68.997 68.868 -0.002 0.000 1.047 249 T HN 0.614 nan 8.240 nan 0.000 0.527 250 I N -1.775 118.795 120.570 0.001 0.000 2.567 250 I HA -0.007 4.179 4.170 0.027 0.000 0.257 250 I C 0.737 176.855 176.117 0.001 0.000 1.184 250 I CA 1.248 62.549 61.300 0.001 0.000 1.451 250 I CB -0.471 37.530 38.000 0.002 0.000 1.089 250 I HN 0.379 nan 8.210 nan 0.000 0.441 251 D N 1.342 121.742 120.400 0.001 0.000 2.342 251 D HA 0.190 4.847 4.640 0.027 0.000 0.221 251 D C 1.662 177.962 176.300 0.001 0.000 1.101 251 D CA 0.823 54.823 54.000 0.001 0.000 0.837 251 D CB 0.781 41.582 40.800 0.001 0.000 0.938 251 D HN 0.588 nan 8.370 nan 0.000 0.508 252 G N 1.701 110.501 108.800 0.000 0.000 2.159 252 G HA2 -0.295 3.681 3.960 0.027 0.000 0.256 252 G HA3 -0.295 3.681 3.960 0.027 0.000 0.256 252 G C 0.220 175.120 174.900 -0.000 0.000 0.977 252 G CA 0.054 45.154 45.100 0.000 0.000 0.652 252 G HN 0.400 nan 8.290 nan 0.000 0.531 253 E N 0.804 121.003 120.200 -0.001 0.000 2.338 253 E HA 0.359 4.726 4.350 0.027 0.000 0.272 253 E C 0.083 176.681 176.600 -0.003 0.000 1.029 253 E CA -0.325 56.074 56.400 -0.001 0.000 0.872 253 E CB 0.356 30.056 29.700 -0.000 0.000 1.015 253 E HN 0.527 nan 8.360 nan 0.000 0.417 254 E N 3.912 124.110 120.200 -0.003 0.000 2.227 254 E HA 0.280 4.647 4.350 0.027 0.000 0.282 254 E C -0.652 175.943 176.600 -0.008 0.000 1.015 254 E CA -0.352 56.043 56.400 -0.007 0.000 0.823 254 E CB 1.209 30.904 29.700 -0.008 0.000 1.081 254 E HN 0.376 nan 8.360 nan 0.000 0.396 255 L N 3.075 124.290 121.223 -0.013 0.000 2.313 255 L HA 0.466 4.823 4.340 0.027 0.000 0.283 255 L C -0.534 176.323 176.870 -0.021 0.000 1.013 255 L CA -1.073 53.759 54.840 -0.014 0.000 0.816 255 L CB 1.463 43.512 42.059 -0.017 0.000 1.236 255 L HN 0.251 nan 8.230 nan 0.000 0.419 256 V N 3.402 123.310 119.914 -0.009 0.000 2.483 256 V HA 0.461 4.598 4.120 0.027 0.000 0.295 256 V C -0.111 175.983 176.094 -0.000 0.000 1.035 256 V CA -0.673 61.625 62.300 -0.003 0.000 0.896 256 V CB 1.936 33.787 31.823 0.048 0.000 0.986 256 V HN 0.687 nan 8.190 nan 0.000 0.447 257 K N 4.740 125.138 120.400 -0.003 0.000 2.422 257 K HA 0.718 5.055 4.320 0.027 0.000 0.251 257 K C -1.519 175.112 176.600 0.052 0.000 0.933 257 K CA -0.609 55.672 56.287 -0.011 0.000 0.798 257 K CB 2.715 35.176 32.500 -0.065 0.000 1.238 257 K HN 0.498 nan 8.250 nan 0.000 0.428 258 I N 1.489 122.084 120.570 0.042 0.000 2.468 258 I HA 0.359 4.545 4.170 0.027 0.000 0.285 258 I C -0.085 176.039 176.117 0.011 0.000 1.039 258 I CA -0.746 60.597 61.300 0.073 0.000 1.074 258 I CB 2.150 40.189 38.000 0.065 0.000 1.228 258 I HN 0.658 nan 8.210 nan 0.000 0.436 259 G N 5.062 113.867 108.800 0.008 0.000 2.461 259 G HA2 0.561 4.537 3.960 0.027 0.000 0.323 259 G HA3 0.561 4.537 3.960 0.027 0.000 0.323 259 G C -1.298 173.610 174.900 0.013 0.000 1.229 259 G CA -0.516 44.582 45.100 -0.004 0.000 0.941 259 G HN 0.497 nan 8.290 nan 0.000 0.477 260 K N 1.474 121.885 120.400 0.019 0.000 2.324 260 K HA 0.608 4.944 4.320 0.027 0.000 0.253 260 K C -1.684 174.930 176.600 0.024 0.000 0.932 260 K CA -0.848 55.450 56.287 0.018 0.000 0.799 260 K CB 2.092 34.596 32.500 0.008 0.000 1.154 260 K HN 0.327 nan 8.250 nan 0.000 0.425 261 L N 3.585 124.826 121.223 0.031 0.000 2.356 261 L HA 0.444 4.800 4.340 0.027 0.000 0.277 261 L C -1.525 175.366 176.870 0.036 0.000 0.996 261 L CA -0.159 54.701 54.840 0.033 0.000 0.822 261 L CB 1.459 43.548 42.059 0.050 0.000 1.256 261 L HN 0.627 nan 8.230 nan 0.000 0.413 262 N N 5.397 124.092 118.700 -0.007 0.000 2.408 262 N HA 0.652 5.408 4.740 0.027 0.000 0.280 262 N C -1.401 174.079 175.510 -0.050 0.000 1.002 262 N CA -0.482 52.553 53.050 -0.025 0.000 0.907 262 N CB 1.507 39.937 38.487 -0.094 0.000 1.161 262 N HN 0.492 nan 8.380 nan 0.000 0.488 263 L N 2.723 123.964 121.223 0.029 0.000 2.342 263 L HA 0.538 4.894 4.340 0.027 0.000 0.276 263 L C -1.013 175.874 176.870 0.028 0.000 0.997 263 L CA -0.910 53.937 54.840 0.012 0.000 0.838 263 L CB 1.396 43.486 42.059 0.050 0.000 1.224 263 L HN 0.220 nan 8.230 nan 0.000 0.416 264 V N 1.584 121.474 119.914 -0.041 0.000 2.448 264 V HA 0.331 4.467 4.120 0.027 0.000 0.295 264 V C -0.627 175.538 176.094 0.119 0.000 1.025 264 V CA -0.498 61.812 62.300 0.017 0.000 0.859 264 V CB 2.142 33.889 31.823 -0.126 0.000 0.988 264 V HN 0.590 nan 8.190 nan 0.000 0.431 265 D N 5.029 125.513 120.400 0.140 0.000 2.472 265 D HA 0.380 5.037 4.640 0.027 0.000 0.234 265 D C -0.131 176.259 176.300 0.149 0.000 1.088 265 D CA -0.261 53.814 54.000 0.124 0.000 0.882 265 D CB 0.797 41.645 40.800 0.079 0.000 1.037 265 D HN 0.378 nan 8.370 nan 0.000 0.520 266 L N 1.750 123.094 121.223 0.201 0.000 2.473 266 L HA 0.318 4.675 4.340 0.027 0.000 0.268 266 L C 1.343 178.204 176.870 -0.016 0.000 1.215 266 L CA -0.698 54.294 54.840 0.253 0.000 0.823 266 L CB 0.401 42.638 42.059 0.297 0.000 1.099 266 L HN 0.372 nan 8.230 nan 0.000 0.483 267 A N 1.537 124.188 122.820 -0.281 0.000 2.547 267 A HA 0.297 4.634 4.320 0.027 0.000 0.233 267 A C 0.748 178.179 177.584 -0.256 0.000 1.067 267 A CA 0.218 52.010 52.037 -0.408 0.000 0.763 267 A CB -0.277 18.326 19.000 -0.662 0.000 1.007 267 A HN 0.841 nan 8.150 nan 0.000 0.506 268 G N 0.259 108.922 108.800 -0.228 0.000 2.380 268 G HA2 0.345 4.322 3.960 0.027 0.000 0.242 268 G HA3 0.345 4.322 3.960 0.027 0.000 0.242 268 G C 1.035 175.776 174.900 -0.265 0.000 1.298 268 G CA 0.352 45.313 45.100 -0.231 0.000 0.878 268 G HN 1.526 nan 8.290 nan 0.000 0.542 269 S N 0.827 116.296 115.700 -0.385 0.000 2.607 269 S HA -0.015 4.471 4.470 0.027 0.000 0.224 269 S C 0.949 175.432 174.600 -0.194 0.000 0.969 269 S CA 0.294 58.260 58.200 -0.388 0.000 0.927 269 S CB -0.211 62.558 63.200 -0.720 0.000 0.772 269 S HN 0.789 nan 8.310 nan 0.000 0.533 270 E N 2.047 122.157 120.200 -0.151 0.000 2.415 270 E HA 0.114 4.481 4.350 0.027 0.000 0.262 270 E C -0.660 175.906 176.600 -0.056 0.000 1.038 270 E CA -0.189 56.158 56.400 -0.088 0.000 0.921 270 E CB 0.203 29.859 29.700 -0.074 0.000 0.950 270 E HN 0.452 nan 8.360 nan 0.000 0.438 288 I N 3.386 123.936 120.570 -0.032 0.000 2.301 288 I HA 0.226 4.413 4.170 0.027 0.000 0.292 288 I C -0.239 175.859 176.117 -0.032 0.000 1.046 288 I CA 0.011 61.298 61.300 -0.023 0.000 1.282 288 I CB 0.277 38.269 38.000 -0.014 0.000 1.409 288 I HN 0.262 nan 8.210 nan 0.000 0.484 289 N N 5.831 124.523 118.700 -0.013 0.000 2.699 289 N HA 0.045 4.801 4.740 0.027 0.000 0.232 289 N C 0.876 176.414 175.510 0.047 0.000 1.027 289 N CA -0.223 52.832 53.050 0.007 0.000 0.920 289 N CB 1.072 39.569 38.487 0.017 0.000 1.148 289 N HN 0.458 nan 8.380 nan 0.000 0.509 290 Q N 1.759 121.576 119.800 0.029 0.000 2.112 290 Q HA -0.078 4.278 4.340 0.027 0.000 0.206 290 Q C 1.176 177.197 176.000 0.035 0.000 0.987 290 Q CA 1.885 57.705 55.803 0.028 0.000 0.858 290 Q CB -0.052 28.695 28.738 0.014 0.000 0.905 290 Q HN 0.507 nan 8.270 nan 0.000 0.420 291 S N -0.413 115.315 115.700 0.046 0.000 2.368 291 S HA -0.087 4.400 4.470 0.027 0.000 0.224 291 S C 1.584 176.177 174.600 -0.013 0.000 1.029 291 S CA 1.003 59.184 58.200 -0.031 0.000 0.988 291 S CB -0.346 62.743 63.200 -0.185 0.000 0.838 291 S HN 0.392 nan 8.310 nan 0.000 0.462 292 L N 1.715 123.023 121.223 0.142 0.000 2.056 292 L HA 0.074 4.430 4.340 0.027 0.000 0.207 292 L C 1.922 178.866 176.870 0.123 0.000 1.078 292 L CA 1.447 56.395 54.840 0.180 0.000 0.749 292 L CB -0.609 41.578 42.059 0.214 0.000 0.901 292 L HN 0.275 nan 8.230 nan 0.000 0.433 293 L N -1.368 119.907 121.223 0.087 0.000 2.042 293 L HA -0.234 4.123 4.340 0.027 0.000 0.210 293 L C 2.269 179.172 176.870 0.055 0.000 1.076 293 L CA 1.853 56.735 54.840 0.070 0.000 0.749 293 L CB -0.995 41.091 42.059 0.046 0.000 0.893 293 L HN 0.245 nan 8.230 nan 0.000 0.432 294 T N -0.120 114.455 114.554 0.035 0.000 2.904 294 T HA -0.126 4.240 4.350 0.027 0.000 0.267 294 T C 1.802 176.502 174.700 0.001 0.000 1.059 294 T CA 0.839 62.944 62.100 0.009 0.000 1.137 294 T CB -0.157 68.714 68.868 0.005 0.000 0.879 294 T HN 0.111 nan 8.240 nan 0.000 0.467 295 L N 1.800 123.037 121.223 0.025 0.000 2.012 295 L HA 0.035 4.392 4.340 0.027 0.000 0.210 295 L C 2.531 179.414 176.870 0.021 0.000 1.073 295 L CA 2.089 56.941 54.840 0.020 0.000 0.748 295 L CB -1.185 40.903 42.059 0.048 0.000 0.891 295 L HN 0.278 nan 8.230 nan 0.000 0.431 296 G N -1.012 107.852 108.800 0.107 0.000 2.422 296 G HA2 -0.260 3.716 3.960 0.027 0.000 0.218 296 G HA3 -0.260 3.716 3.960 0.027 0.000 0.218 296 G C 1.747 176.618 174.900 -0.048 0.000 1.146 296 G CA 0.843 45.995 45.100 0.087 0.000 0.769 296 G HN 0.425 nan 8.290 nan 0.000 0.547 297 R N -0.381 120.099 120.500 -0.033 0.000 2.090 297 R HA 0.081 4.437 4.340 0.027 0.000 0.228 297 R C 2.635 178.857 176.300 -0.130 0.000 1.110 297 R CA 0.704 56.764 56.100 -0.068 0.000 0.973 297 R CB -0.403 29.872 30.300 -0.043 0.000 0.869 297 R HN 0.268 nan 8.270 nan 0.000 0.440 298 V N 1.489 121.310 119.914 -0.155 0.000 2.295 298 V HA -0.260 3.876 4.120 0.027 0.000 0.246 298 V C 2.218 178.186 176.094 -0.210 0.000 1.049 298 V CA 1.807 63.962 62.300 -0.242 0.000 1.024 298 V CB -0.359 31.330 31.823 -0.223 0.000 0.648 298 V HN 0.266 nan 8.190 nan 0.000 0.447 299 I N -0.227 120.229 120.570 -0.190 0.000 2.163 299 I HA -0.267 3.920 4.170 0.027 0.000 0.243 299 I C 2.564 178.559 176.117 -0.203 0.000 1.085 299 I CA 1.985 63.151 61.300 -0.223 0.000 1.347 299 I CB -0.735 37.059 38.000 -0.344 0.000 1.044 299 I HN 0.315 nan 8.210 nan 0.000 0.408 300 T N 0.782 115.224 114.554 -0.188 0.000 2.684 300 T HA -0.216 4.150 4.350 0.027 0.000 0.267 300 T C 2.049 176.676 174.700 -0.122 0.000 1.036 300 T CA 1.627 63.641 62.100 -0.143 0.000 1.148 300 T CB -0.375 68.427 68.868 -0.110 0.000 0.863 300 T HN 0.504 nan 8.240 nan 0.000 0.436 301 A N 1.032 123.770 122.820 -0.137 0.000 1.908 301 A HA -0.020 4.317 4.320 0.027 0.000 0.218 301 A C 2.320 179.828 177.584 -0.126 0.000 1.181 301 A CA 1.306 53.262 52.037 -0.135 0.000 0.627 301 A CB -0.849 18.035 19.000 -0.194 0.000 0.818 301 A HN 0.480 nan 8.150 nan 0.000 0.445 302 L N -0.162 120.976 121.223 -0.140 0.000 1.994 302 L HA -0.164 4.192 4.340 0.027 0.000 0.208 302 L C 2.732 179.551 176.870 -0.084 0.000 1.071 302 L CA 1.631 56.410 54.840 -0.102 0.000 0.745 302 L CB -0.701 41.304 42.059 -0.091 0.000 0.892 302 L HN 0.457 nan 8.230 nan 0.000 0.431 303 V N -2.725 117.130 119.914 -0.099 0.000 2.515 303 V HA -0.169 3.967 4.120 0.027 0.000 0.250 303 V C 1.774 177.827 176.094 -0.069 0.000 1.058 303 V CA 1.503 63.751 62.300 -0.087 0.000 1.064 303 V CB -0.604 31.156 31.823 -0.106 0.000 0.675 303 V HN 0.455 nan 8.190 nan 0.000 0.461 304 E N -0.038 120.121 120.200 -0.069 0.000 2.502 304 E HA 0.148 4.515 4.350 0.027 0.000 0.194 304 E C 0.595 177.170 176.600 -0.043 0.000 1.062 304 E CA -0.000 56.369 56.400 -0.051 0.000 0.867 304 E CB -0.042 29.628 29.700 -0.049 0.000 0.888 304 E HN 0.591 nan 8.360 nan 0.000 0.510 305 R N 0.213 120.685 120.500 -0.047 0.000 3.770 305 R HA -0.125 4.232 4.340 0.027 0.000 0.305 305 R C -0.500 175.782 176.300 -0.030 0.000 1.184 305 R CA 0.651 56.730 56.100 -0.036 0.000 0.823 305 R CB -2.766 27.518 30.300 -0.027 0.000 1.285 305 R HN 0.075 nan 8.270 nan 0.000 0.499 306 T N 1.246 115.777 114.554 -0.038 0.000 2.928 306 T HA 0.100 4.466 4.350 0.027 0.000 0.305 306 T C -1.049 173.638 174.700 -0.022 0.000 1.035 306 T CA -0.903 61.181 62.100 -0.026 0.000 1.145 306 T CB 0.956 69.804 68.868 -0.033 0.000 0.963 306 T HN 0.048 nan 8.240 nan 0.000 0.545 307 P HA -0.008 nan 4.420 nan 0.000 0.220 307 P C 0.167 177.492 177.300 0.041 0.000 1.152 307 P CA 0.789 63.903 63.100 0.022 0.000 0.812 307 P CB 0.071 31.793 31.700 0.036 0.000 0.792 308 H N 0.146 119.197 119.070 -0.031 0.000 2.604 308 H HA 0.362 4.931 4.556 0.022 0.000 0.306 308 H C -0.926 174.347 175.328 -0.092 0.000 1.075 308 H CA -0.509 55.515 56.048 -0.040 0.000 1.357 308 H CB 0.199 29.943 29.762 -0.031 0.000 1.426 308 H HN -0.307 nan 8.280 nan 0.000 0.470 309 V N 8.891 128.376 119.914 -0.715 0.000 2.384 309 V HA 0.263 4.399 4.120 0.027 0.000 0.287 309 V C -1.872 173.654 176.094 -0.946 0.000 1.020 309 V CA -1.581 60.278 62.300 -0.735 0.000 0.850 309 V CB 1.797 33.173 31.823 -0.744 0.000 0.987 309 V HN 0.870 nan 8.190 nan 0.000 0.436 310 P HA 0.142 nan 4.420 nan 0.000 0.220 310 P C 0.322 177.501 177.300 -0.202 0.000 1.778 310 P CA -0.218 62.680 63.100 -0.338 0.000 0.912 310 P CB -0.078 31.560 31.700 -0.103 0.000 1.861 311 Y N 1.068 121.307 120.300 -0.101 0.000 2.151 311 Y HA -0.173 4.398 4.550 0.036 0.000 0.284 311 Y C 2.442 178.333 175.900 -0.015 0.000 1.166 311 Y CA 1.500 59.572 58.100 -0.047 0.000 1.163 311 Y CB -0.867 37.569 38.460 -0.041 0.000 0.974 311 Y HN 0.099 nan 8.280 nan 0.000 0.511 312 R N 0.321 120.920 120.500 0.165 0.000 2.307 312 R HA -0.070 4.286 4.340 0.027 0.000 0.199 312 R C 1.348 177.693 176.300 0.074 0.000 1.000 312 R CA 0.667 56.837 56.100 0.115 0.000 1.023 312 R CB -0.204 30.165 30.300 0.116 0.000 0.908 312 R HN 0.537 nan 8.270 nan 0.000 0.473 313 E N 0.492 120.730 120.200 0.063 0.000 2.511 313 E HA -0.032 4.334 4.350 0.027 0.000 0.196 313 E C 0.229 176.846 176.600 0.027 0.000 1.066 313 E CA 0.347 56.772 56.400 0.041 0.000 0.871 313 E CB 0.371 30.092 29.700 0.036 0.000 0.863 313 E HN 0.173 nan 8.360 nan 0.000 0.520 314 S N -1.137 114.581 115.700 0.030 0.000 2.607 314 S HA 0.320 4.806 4.470 0.027 0.000 0.273 314 S C 0.314 174.922 174.600 0.013 0.000 1.148 314 S CA -1.003 57.206 58.200 0.015 0.000 0.833 314 S CB 2.019 65.220 63.200 0.002 0.000 1.130 314 S HN -0.131 nan 8.310 nan 0.000 0.470 315 K N -0.098 120.302 120.400 -0.001 0.000 2.057 315 K HA -0.028 4.309 4.320 0.027 0.000 0.206 315 K C 1.870 178.470 176.600 -0.001 0.000 1.050 315 K CA 1.283 57.568 56.287 -0.004 0.000 0.935 315 K CB -0.559 31.934 32.500 -0.010 0.000 0.715 315 K HN 0.477 nan 8.250 nan 0.000 0.439 316 L N 1.691 122.898 121.223 -0.027 0.000 1.990 316 L HA -0.218 4.138 4.340 0.027 0.000 0.213 316 L C 2.392 179.282 176.870 0.034 0.000 1.072 316 L CA 2.310 57.127 54.840 -0.038 0.000 0.755 316 L CB -0.901 41.039 42.059 -0.199 0.000 0.889 316 L HN 0.335 nan 8.230 nan 0.000 0.432 317 T N -3.760 110.824 114.554 0.050 0.000 3.023 317 T HA -0.095 4.271 4.350 0.027 0.000 0.266 317 T C 2.010 176.790 174.700 0.133 0.000 1.093 317 T CA 0.835 63.013 62.100 0.130 0.000 1.129 317 T CB -0.394 68.562 68.868 0.145 0.000 0.899 317 T HN 0.348 nan 8.240 nan 0.000 0.491 318 R N 0.439 120.985 120.500 0.077 0.000 2.073 318 R HA 0.233 4.589 4.340 0.027 0.000 0.229 318 R C 2.429 178.733 176.300 0.006 0.000 1.120 318 R CA 1.269 57.393 56.100 0.039 0.000 0.967 318 R CB -0.435 29.881 30.300 0.027 0.000 0.862 318 R HN 0.399 nan 8.270 nan 0.000 0.436 319 I N 0.633 121.213 120.570 0.017 0.000 2.252 319 I HA -0.232 3.954 4.170 0.027 0.000 0.245 319 I C 1.438 177.563 176.117 0.013 0.000 1.102 319 I CA 1.263 62.569 61.300 0.010 0.000 1.385 319 I CB 0.080 38.090 38.000 0.016 0.000 1.064 319 I HN 0.124 nan 8.210 nan 0.000 0.414 320 L N 0.208 121.460 121.223 0.049 0.000 2.791 320 L HA 0.122 4.479 4.340 0.027 0.000 0.239 320 L C 1.954 178.859 176.870 0.058 0.000 1.203 320 L CA -0.039 54.847 54.840 0.076 0.000 1.002 320 L CB -0.163 42.005 42.059 0.181 0.000 1.295 320 L HN 0.259 nan 8.230 nan 0.000 0.504 321 Q N 1.066 120.835 119.800 -0.051 0.000 2.096 321 Q HA -0.312 4.044 4.340 0.027 0.000 0.208 321 Q C 1.540 177.398 176.000 -0.238 0.000 0.993 321 Q CA 2.481 58.114 55.803 -0.283 0.000 0.862 321 Q CB 0.095 28.530 28.738 -0.505 0.000 0.915 321 Q HN 0.462 nan 8.270 nan 0.000 0.416 322 D N -0.997 119.321 120.400 -0.136 0.000 2.310 322 D HA -0.052 4.605 4.640 0.027 0.000 0.212 322 D C 1.301 177.600 176.300 -0.001 0.000 0.965 322 D CA 0.980 54.932 54.000 -0.079 0.000 0.879 322 D CB 0.046 40.813 40.800 -0.055 0.000 0.921 322 D HN 0.172 nan 8.370 nan 0.000 0.510 323 S N -0.906 114.826 115.700 0.053 0.000 2.527 323 S HA 0.129 4.616 4.470 0.027 0.000 0.222 323 S C 0.628 175.339 174.600 0.185 0.000 0.985 323 S CA 0.113 58.391 58.200 0.130 0.000 0.921 323 S CB 0.297 63.608 63.200 0.186 0.000 0.772 323 S HN 0.231 nan 8.310 nan 0.000 0.529 324 L N 1.278 122.600 121.223 0.165 0.000 2.408 324 L HA 0.517 4.873 4.340 0.027 0.000 0.257 324 L C 0.912 177.889 176.870 0.180 0.000 1.053 324 L CA -0.501 54.448 54.840 0.182 0.000 0.922 324 L CB 0.844 43.048 42.059 0.241 0.000 1.261 324 L HN 0.241 nan 8.230 nan 0.000 0.458 325 G N 1.316 110.178 108.800 0.104 0.000 2.143 325 G HA2 -0.206 3.771 3.960 0.027 0.000 0.248 325 G HA3 -0.206 3.771 3.960 0.027 0.000 0.248 325 G C 0.371 175.308 174.900 0.063 0.000 0.991 325 G CA 0.090 45.241 45.100 0.085 0.000 0.689 325 G HN 0.806 nan 8.290 nan 0.000 0.522 326 G N -1.155 107.668 108.800 0.038 0.000 3.039 326 G HA2 0.598 4.574 3.960 0.027 0.000 0.159 326 G HA3 0.598 4.574 3.960 0.027 0.000 0.159 326 G C 0.637 175.538 174.900 0.002 0.000 1.284 326 G CA -0.368 44.731 45.100 -0.001 0.000 0.996 326 G HN 0.286 nan 8.290 nan 0.000 0.592 327 R N -0.404 120.093 120.500 -0.005 0.000 2.466 327 R HA 0.224 4.580 4.340 0.027 0.000 0.279 327 R C -0.145 176.158 176.300 0.007 0.000 0.976 327 R CA 0.042 56.142 56.100 -0.001 0.000 1.081 327 R CB 0.420 30.723 30.300 0.004 0.000 1.215 327 R HN 0.245 nan 8.270 nan 0.000 0.546 328 T N 1.111 115.673 114.554 0.013 0.000 2.867 328 T HA 0.215 4.581 4.350 0.027 0.000 0.282 328 T C -0.169 174.542 174.700 0.018 0.000 1.000 328 T CA -0.557 61.556 62.100 0.023 0.000 1.042 328 T CB 1.917 70.800 68.868 0.026 0.000 0.973 328 T HN 0.148 nan 8.240 nan 0.000 0.465 329 R N 2.174 122.681 120.500 0.011 0.000 2.267 329 R HA 0.362 4.718 4.340 0.027 0.000 0.319 329 R C -0.782 175.538 176.300 0.033 0.000 1.067 329 R CA 0.014 56.116 56.100 0.003 0.000 0.936 329 R CB 0.198 30.486 30.300 -0.020 0.000 1.006 329 R HN 0.534 nan 8.270 nan 0.000 0.452 330 T N 2.694 117.282 114.554 0.057 0.000 2.863 330 T HA 0.399 4.765 4.350 0.027 0.000 0.285 330 T C -1.030 173.741 174.700 0.118 0.000 1.009 330 T CA -0.495 61.670 62.100 0.109 0.000 0.989 330 T CB 1.812 70.790 68.868 0.184 0.000 1.004 330 T HN 0.567 nan 8.240 nan 0.000 0.455 331 S N 1.970 117.756 115.700 0.143 0.000 2.542 331 S HA 0.696 5.182 4.470 0.027 0.000 0.293 331 S C -0.779 173.965 174.600 0.239 0.000 1.089 331 S CA -0.713 57.577 58.200 0.151 0.000 0.961 331 S CB 1.105 64.368 63.200 0.105 0.000 1.062 331 S HN 0.546 nan 8.310 nan 0.000 0.483 332 I N 2.325 123.019 120.570 0.208 0.000 2.436 332 I HA 0.435 4.622 4.170 0.027 0.000 0.289 332 I C -1.013 175.204 176.117 0.166 0.000 1.010 332 I CA -0.545 60.894 61.300 0.231 0.000 1.098 332 I CB 1.468 39.559 38.000 0.152 0.000 1.266 332 I HN 0.465 nan 8.210 nan 0.000 0.434 333 I N 6.029 126.704 120.570 0.176 0.000 2.306 333 I HA 0.401 4.588 4.170 0.027 0.000 0.288 333 I C 0.401 176.591 176.117 0.121 0.000 1.036 333 I CA -0.278 61.099 61.300 0.129 0.000 1.221 333 I CB 1.223 39.290 38.000 0.112 0.000 1.385 333 I HN 0.581 nan 8.210 nan 0.000 0.472 334 A N 5.005 127.857 122.820 0.053 0.000 2.276 334 A HA 0.636 4.973 4.320 0.027 0.000 0.300 334 A C 0.308 177.895 177.584 0.005 0.000 1.235 334 A CA -0.410 51.663 52.037 0.060 0.000 0.867 334 A CB 0.285 19.268 19.000 -0.029 0.000 1.137 334 A HN 0.692 nan 8.150 nan 0.000 0.527 335 T N 0.789 115.358 114.554 0.026 0.000 2.824 335 T HA 0.718 5.084 4.350 0.027 0.000 0.280 335 T C -0.044 174.636 174.700 -0.033 0.000 0.995 335 T CA -0.456 61.641 62.100 -0.006 0.000 1.009 335 T CB 0.737 69.605 68.868 0.000 0.000 0.955 335 T HN 0.935 nan 8.240 nan 0.000 0.452 336 I N -1.220 119.323 120.570 -0.045 0.000 3.174 336 I HA 0.820 5.006 4.170 0.027 0.000 0.313 336 I C -0.436 175.638 176.117 -0.071 0.000 1.155 336 I CA -1.209 60.059 61.300 -0.053 0.000 0.977 336 I CB 2.250 40.220 38.000 -0.050 0.000 1.248 336 I HN 0.657 nan 8.210 nan 0.000 0.453 337 S N 1.831 117.489 115.700 -0.070 0.000 2.565 337 S HA 0.598 5.084 4.470 0.027 0.000 0.290 337 S C -1.840 172.688 174.600 -0.119 0.000 1.150 337 S CA -1.660 56.481 58.200 -0.098 0.000 1.058 337 S CB 1.359 64.525 63.200 -0.057 0.000 1.032 337 S HN 0.662 nan 8.310 nan 0.000 0.510 338 P HA 0.189 nan 4.420 nan 0.000 0.236 338 P C 0.010 177.279 177.300 -0.052 0.000 1.177 338 P CA 0.202 63.127 63.100 -0.292 0.000 0.773 338 P CB -0.082 31.087 31.700 -0.886 0.000 0.878 339 A N -0.089 122.756 122.820 0.042 0.000 2.331 339 A HA 0.359 4.695 4.320 0.027 0.000 0.283 339 A C 1.747 179.415 177.584 0.138 0.000 1.142 339 A CA -0.197 51.978 52.037 0.230 0.000 0.812 339 A CB 0.339 19.475 19.000 0.227 0.000 1.074 339 A HN -0.044 nan 8.150 nan 0.000 0.497 340 S N 1.309 117.098 115.700 0.149 0.000 2.383 340 S HA -0.136 4.350 4.470 0.027 0.000 0.229 340 S C 1.846 176.488 174.600 0.070 0.000 1.030 340 S CA 1.336 59.594 58.200 0.097 0.000 1.002 340 S CB -0.453 62.800 63.200 0.088 0.000 0.829 340 S HN 0.671 nan 8.310 nan 0.000 0.467 341 L N 1.333 122.599 121.223 0.071 0.000 2.081 341 L HA -0.169 4.187 4.340 0.027 0.000 0.212 341 L C 0.911 177.805 176.870 0.039 0.000 1.080 341 L CA 1.726 56.596 54.840 0.049 0.000 0.754 341 L CB -0.615 41.474 42.059 0.049 0.000 0.893 341 L HN 0.424 nan 8.230 nan 0.000 0.433 342 N N -0.813 117.912 118.700 0.041 0.000 2.268 342 N HA -0.052 4.705 4.740 0.027 0.000 0.204 342 N C 1.387 176.912 175.510 0.026 0.000 1.124 342 N CA -0.295 52.769 53.050 0.024 0.000 0.838 342 N CB 0.375 38.869 38.487 0.012 0.000 0.994 342 N HN 0.130 nan 8.380 nan 0.000 0.489 343 L N 1.393 122.639 121.223 0.038 0.000 1.991 343 L HA -0.267 4.090 4.340 0.027 0.000 0.221 343 L C 1.968 178.863 176.870 0.041 0.000 1.079 343 L CA 1.963 56.829 54.840 0.043 0.000 0.778 343 L CB -0.233 41.855 42.059 0.048 0.000 0.893 343 L HN 0.140 nan 8.230 nan 0.000 0.437 344 E N -0.393 119.828 120.200 0.035 0.000 2.106 344 E HA -0.166 4.201 4.350 0.027 0.000 0.192 344 E C 2.202 178.821 176.600 0.031 0.000 0.984 344 E CA 1.042 57.464 56.400 0.037 0.000 0.806 344 E CB -0.284 29.436 29.700 0.032 0.000 0.750 344 E HN 0.591 nan 8.360 nan 0.000 0.458 345 E N 0.184 120.394 120.200 0.017 0.000 2.106 345 E HA -0.069 4.297 4.350 0.027 0.000 0.192 345 E C 2.086 178.689 176.600 0.006 0.000 0.984 345 E CA 0.827 57.230 56.400 0.005 0.000 0.806 345 E CB -0.344 29.347 29.700 -0.016 0.000 0.750 345 E HN 0.211 nan 8.360 nan 0.000 0.458 346 T N 2.117 116.676 114.554 0.008 0.000 2.684 346 T HA -0.130 4.236 4.350 0.027 0.000 0.267 346 T C 2.106 176.811 174.700 0.008 0.000 1.036 346 T CA 0.967 63.070 62.100 0.005 0.000 1.148 346 T CB -0.255 68.620 68.868 0.012 0.000 0.863 346 T HN 0.111 nan 8.240 nan 0.000 0.436 347 L N 0.601 121.845 121.223 0.036 0.000 2.046 347 L HA -0.106 4.251 4.340 0.027 0.000 0.208 347 L C 2.910 179.801 176.870 0.035 0.000 1.077 347 L CA 0.998 55.869 54.840 0.051 0.000 0.747 347 L CB -0.656 41.464 42.059 0.102 0.000 0.896 347 L HN 0.235 nan 8.230 nan 0.000 0.432 348 S N -0.730 115.002 115.700 0.054 0.000 2.368 348 S HA -0.185 4.302 4.470 0.027 0.000 0.225 348 S C 2.018 176.686 174.600 0.113 0.000 1.030 348 S CA 1.903 60.153 58.200 0.083 0.000 0.999 348 S CB -0.236 63.008 63.200 0.073 0.000 0.844 348 S HN 0.443 nan 8.310 nan 0.000 0.459 349 T N 2.677 117.284 114.554 0.088 0.000 2.746 349 T HA 0.007 4.374 4.350 0.027 0.000 0.267 349 T C 1.743 176.500 174.700 0.095 0.000 1.039 349 T CA 1.038 63.228 62.100 0.151 0.000 1.142 349 T CB -0.387 68.534 68.868 0.089 0.000 0.866 349 T HN 0.251 nan 8.240 nan 0.000 0.444 350 L N 0.660 121.856 121.223 -0.045 0.000 2.056 350 L HA -0.057 4.300 4.340 0.027 0.000 0.207 350 L C 2.898 179.680 176.870 -0.147 0.000 1.078 350 L CA 1.056 55.785 54.840 -0.185 0.000 0.749 350 L CB -0.469 41.233 42.059 -0.595 0.000 0.901 350 L HN 0.155 nan 8.230 nan 0.000 0.433 351 E N -0.477 119.662 120.200 -0.101 0.000 2.077 351 E HA -0.254 4.113 4.350 0.027 0.000 0.193 351 E C 2.012 178.701 176.600 0.148 0.000 0.989 351 E CA 1.417 57.864 56.400 0.078 0.000 0.800 351 E CB -0.328 29.445 29.700 0.121 0.000 0.746 351 E HN 0.489 nan 8.360 nan 0.000 0.452 352 Y N 1.282 121.581 120.300 -0.002 0.000 2.163 352 Y HA -0.177 4.377 4.550 0.006 0.000 0.288 352 Y C 2.319 178.152 175.900 -0.111 0.000 1.136 352 Y CA 1.731 59.782 58.100 -0.082 0.000 1.147 352 Y CB -0.300 38.065 38.460 -0.159 0.000 0.987 352 Y HN 0.011 nan 8.280 nan 0.000 0.509 353 A N -0.624 122.328 122.820 0.222 0.000 1.898 353 A HA -0.233 4.103 4.320 0.027 0.000 0.216 353 A C 2.271 180.037 177.584 0.304 0.000 1.181 353 A CA 1.762 53.923 52.037 0.207 0.000 0.620 353 A CB -1.286 17.823 19.000 0.181 0.000 0.819 353 A HN 0.719 nan 8.150 nan 0.000 0.442 354 H N -0.112 119.112 119.070 0.258 0.000 2.353 354 H HA -0.051 4.520 4.556 0.025 0.000 0.300 354 H C 2.307 177.622 175.328 -0.023 0.000 1.090 354 H CA 1.756 57.833 56.048 0.049 0.000 1.327 354 H CB 0.011 29.750 29.762 -0.037 0.000 1.383 354 H HN 0.461 nan 8.280 nan 0.000 0.508 355 R N 0.079 120.585 120.500 0.010 0.000 2.091 355 R HA -0.085 4.271 4.340 0.027 0.000 0.238 355 R C 2.565 178.761 176.300 -0.173 0.000 1.136 355 R CA 1.122 57.164 56.100 -0.097 0.000 0.959 355 R CB -0.253 29.970 30.300 -0.128 0.000 0.856 355 R HN 0.268 nan 8.270 nan 0.000 0.437 356 A N 1.368 124.070 122.820 -0.196 0.000 2.070 356 A HA -0.181 4.155 4.320 0.027 0.000 0.220 356 A C 1.708 179.219 177.584 -0.123 0.000 1.159 356 A CA 1.262 53.182 52.037 -0.194 0.000 0.656 356 A CB -0.280 18.593 19.000 -0.211 0.000 0.800 356 A HN 0.242 nan 8.150 nan 0.000 0.453 357 K N 0.064 120.387 120.400 -0.128 0.000 2.211 357 K HA -0.124 4.213 4.320 0.027 0.000 0.204 357 K C 0.875 177.404 176.600 -0.119 0.000 1.047 357 K CA 1.215 57.427 56.287 -0.125 0.000 0.935 357 K CB -0.163 32.194 32.500 -0.237 0.000 0.728 357 K HN 0.400 nan 8.250 nan 0.000 0.452 358 N N 0.789 119.411 118.700 -0.131 0.000 2.461 358 N HA 0.038 4.795 4.740 0.027 0.000 0.188 358 N C 0.205 175.669 175.510 -0.077 0.000 1.134 358 N CA 0.387 53.376 53.050 -0.101 0.000 0.878 358 N CB 0.130 38.556 38.487 -0.102 0.000 0.972 358 N HN 0.167 nan 8.380 nan 0.000 0.456 359 I N 1.697 122.221 120.570 -0.075 0.000 2.618 359 I HA -0.020 4.167 4.170 0.027 0.000 0.284 359 I C 0.107 176.205 176.117 -0.031 0.000 1.146 359 I CA 0.103 61.371 61.300 -0.054 0.000 1.425 359 I CB 0.517 38.486 38.000 -0.051 0.000 1.383 359 I HN -0.222 nan 8.210 nan 0.000 0.562 360 L N 7.299 128.509 121.223 -0.022 0.000 2.280 360 L HA 0.406 4.762 4.340 0.027 0.000 0.287 360 L C -0.365 176.504 176.870 -0.001 0.000 1.023 360 L CA -0.513 54.318 54.840 -0.015 0.000 0.819 360 L CB 0.803 42.851 42.059 -0.018 0.000 1.212 360 L HN 0.560 nan 8.230 nan 0.000 0.420 361 N N 2.125 120.824 118.700 -0.001 0.000 2.459 361 N HA 0.450 5.206 4.740 0.027 0.000 0.288 361 N C -0.767 174.734 175.510 -0.014 0.000 1.186 361 N CA -0.688 52.363 53.050 0.002 0.000 0.917 361 N CB 1.637 40.130 38.487 0.011 0.000 1.219 361 N HN 0.361 nan 8.380 nan 0.000 0.525 362 K N 1.355 121.745 120.400 -0.016 0.000 2.606 362 K HA 0.326 4.663 4.320 0.027 0.000 0.196 362 K C -2.465 174.109 176.600 -0.045 0.000 1.048 362 K CA -1.415 54.855 56.287 -0.030 0.000 1.017 362 K CB 1.261 33.750 32.500 -0.018 0.000 1.413 362 K HN 0.410 nan 8.250 nan 0.000 0.568 363 P HA -0.049 nan 4.420 nan 0.000 0.269 363 P C 0.103 177.321 177.300 -0.138 0.000 1.215 363 P CA 0.036 63.063 63.100 -0.120 0.000 0.780 363 P CB 0.632 32.205 31.700 -0.211 0.000 0.898 364 E N 0.000 120.167 120.200 -0.054 0.000 2.725 364 E HA 0.000 4.366 4.350 0.027 0.000 0.291 364 E CA 0.000 56.450 56.400 0.084 0.000 0.976 364 E CB 0.000 29.887 29.700 0.311 0.000 0.812 364 E HN 0.000 nan 8.360 nan 0.000 0.440