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 2fl6_1_B 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 NILNK 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 0.000 175.505 175.510 -0.008 0.000 1.280 18 N CA 0.000 53.039 53.050 -0.018 0.000 0.885 18 N CB 0.000 38.479 38.487 -0.014 0.000 1.341 19 I N 2.910 123.479 120.570 -0.002 0.000 2.618 19 I HA -0.032 4.139 4.170 0.002 0.000 0.284 19 I C 0.956 177.088 176.117 0.025 0.000 1.146 19 I CA 0.452 61.764 61.300 0.019 0.000 1.425 19 I CB 0.733 38.746 38.000 0.023 0.000 1.383 19 I HN 0.173 nan 8.210 nan 0.000 0.562 20 Q N 6.055 125.882 119.800 0.045 0.000 2.288 20 Q HA 0.421 4.762 4.340 0.002 0.000 0.254 20 Q C -1.525 174.532 176.000 0.095 0.000 0.932 20 Q CA -0.456 55.383 55.803 0.059 0.000 0.902 20 Q CB 1.371 30.141 28.738 0.053 0.000 1.203 20 Q HN 0.494 nan 8.270 nan 0.000 0.415 21 V N 5.449 125.438 119.914 0.126 0.000 2.482 21 V HA 0.403 4.524 4.120 0.002 0.000 0.295 21 V C -0.424 175.786 176.094 0.193 0.000 1.026 21 V CA -0.715 61.691 62.300 0.177 0.000 0.856 21 V CB 1.493 33.468 31.823 0.253 0.000 1.001 21 V HN 0.692 nan 8.190 nan 0.000 0.424 22 V N 3.252 123.224 119.914 0.097 0.000 2.919 22 V HA 0.895 5.017 4.120 0.002 0.000 0.316 22 V C -0.565 175.450 176.094 -0.131 0.000 1.077 22 V CA -0.815 61.498 62.300 0.022 0.000 0.977 22 V CB 2.158 34.073 31.823 0.153 0.000 1.039 22 V HN 0.441 nan 8.190 nan 0.000 0.441 23 V N 2.737 122.513 119.914 -0.230 0.000 2.555 23 V HA 0.681 4.802 4.120 0.002 0.000 0.302 23 V C -0.125 175.975 176.094 0.010 0.000 1.038 23 V CA -0.638 61.506 62.300 -0.259 0.000 0.887 23 V CB 1.758 33.258 31.823 -0.539 0.000 0.991 23 V HN 1.042 nan 8.190 nan 0.000 0.434 24 R N 2.856 123.384 120.500 0.047 0.000 2.502 24 R HA 0.538 4.879 4.340 0.002 0.000 0.298 24 R C -1.223 175.094 176.300 0.027 0.000 1.018 24 R CA -0.326 55.849 56.100 0.125 0.000 0.899 24 R CB 1.417 31.802 30.300 0.143 0.000 1.181 24 R HN 0.820 nan 8.270 nan 0.000 0.444 25 C N 5.534 124.842 119.300 0.012 0.000 2.350 25 C HA 0.533 4.995 4.460 0.002 0.000 0.348 25 C C 0.476 175.420 174.990 -0.077 0.000 1.260 25 C CA -0.650 58.338 59.018 -0.051 0.000 1.966 25 C CB 0.157 27.857 27.740 -0.067 0.000 2.380 25 C HN 0.977 nan 8.230 nan 0.000 0.535 26 R N 6.716 127.140 120.500 -0.127 0.000 2.543 26 R HA 0.710 5.051 4.340 0.002 0.000 0.268 26 R C -2.607 173.555 176.300 -0.230 0.000 1.067 26 R CA -1.053 54.947 56.100 -0.166 0.000 1.142 26 R CB 0.112 30.305 30.300 -0.178 0.000 1.110 26 R HN 0.546 nan 8.270 nan 0.000 0.549 27 P HA 0.137 nan 4.420 nan 0.000 0.281 27 P C -0.869 176.308 177.300 -0.204 0.000 1.264 27 P CA -0.588 62.391 63.100 -0.203 0.000 0.824 27 P CB 0.584 32.222 31.700 -0.104 0.000 1.092 28 F N 1.260 121.178 119.950 -0.054 0.000 2.518 28 F HA 0.038 4.566 4.527 0.002 0.000 0.359 28 F C 1.670 177.438 175.800 -0.053 0.000 1.118 28 F CA 0.296 58.266 58.000 -0.051 0.000 1.287 28 F CB 0.094 39.072 39.000 -0.037 0.000 1.132 28 F HN 0.372 nan 8.300 nan 0.000 0.587 29 N N 1.919 120.711 118.700 0.154 0.000 2.447 29 N HA 0.246 4.987 4.740 0.002 0.000 0.271 29 N C 0.597 176.145 175.510 0.064 0.000 1.226 29 N CA -0.720 52.368 53.050 0.063 0.000 0.980 29 N CB 0.460 38.962 38.487 0.025 0.000 1.206 29 N HN 0.612 nan 8.380 nan 0.000 0.558 30 L N -0.973 120.268 121.223 0.031 0.000 2.043 30 L HA -0.232 4.109 4.340 0.002 0.000 0.212 30 L C 2.333 179.211 176.870 0.013 0.000 1.075 30 L CA 1.924 56.776 54.840 0.019 0.000 0.752 30 L CB -0.675 41.392 42.059 0.012 0.000 0.891 30 L HN 0.849 nan 8.230 nan 0.000 0.432 31 A N -0.644 122.186 122.820 0.017 0.000 1.972 31 A HA -0.210 4.111 4.320 0.002 0.000 0.219 31 A C 2.094 179.682 177.584 0.006 0.000 1.169 31 A CA 1.645 53.689 52.037 0.011 0.000 0.635 31 A CB -0.306 18.703 19.000 0.015 0.000 0.810 31 A HN 0.502 nan 8.150 nan 0.000 0.446 32 E N -0.535 119.679 120.200 0.023 0.000 2.086 32 E HA -0.129 4.222 4.350 0.002 0.000 0.190 32 E C 2.245 178.764 176.600 -0.135 0.000 0.975 32 E CA 0.929 57.325 56.400 -0.008 0.000 0.813 32 E CB -0.155 29.639 29.700 0.157 0.000 0.768 32 E HN 0.779 nan 8.360 nan 0.000 0.457 33 R N 1.102 121.544 120.500 -0.097 0.000 2.189 33 R HA 0.011 4.352 4.340 0.002 0.000 0.223 33 R C 1.766 178.010 176.300 -0.093 0.000 1.092 33 R CA 0.790 56.807 56.100 -0.138 0.000 0.989 33 R CB -0.107 30.161 30.300 -0.052 0.000 0.876 33 R HN -0.091 nan 8.270 nan 0.000 0.457 34 K N 0.979 121.345 120.400 -0.056 0.000 2.211 34 K HA 0.017 4.338 4.320 0.002 0.000 0.203 34 K C 1.381 177.953 176.600 -0.045 0.000 1.050 34 K CA 1.230 57.494 56.287 -0.039 0.000 0.945 34 K CB 0.166 32.654 32.500 -0.021 0.000 0.732 34 K HN 0.322 nan 8.250 nan 0.000 0.451 35 A N 0.794 123.577 122.820 -0.061 0.000 2.507 35 A HA 0.142 4.463 4.320 0.002 0.000 0.270 35 A C 0.133 177.673 177.584 -0.073 0.000 1.318 35 A CA -0.149 51.858 52.037 -0.051 0.000 0.924 35 A CB 0.020 19.000 19.000 -0.034 0.000 1.061 35 A HN 0.115 nan 8.150 nan 0.000 0.516 36 S N -0.381 115.257 115.700 -0.104 0.000 3.447 36 S HA -0.176 4.295 4.470 0.002 0.000 0.371 36 S C 0.652 175.160 174.600 -0.152 0.000 0.951 36 S CA 0.344 58.472 58.200 -0.120 0.000 1.269 36 S CB -1.949 61.212 63.200 -0.065 0.000 0.919 36 S HN 1.600 nan 8.310 nan 0.000 0.516 37 A N 2.544 125.160 122.820 -0.340 0.000 2.511 37 A HA 0.390 4.711 4.320 0.002 0.000 0.242 37 A C 0.552 177.882 177.584 -0.424 0.000 1.069 37 A CA -0.042 51.711 52.037 -0.474 0.000 0.763 37 A CB 0.107 18.495 19.000 -1.019 0.000 1.001 37 A HN 0.724 nan 8.150 nan 0.000 0.498 38 H N 1.554 120.512 119.070 -0.186 0.000 2.519 38 H HA 0.494 5.051 4.556 0.002 0.000 0.316 38 H C -0.111 175.340 175.328 0.205 0.000 1.065 38 H CA -0.196 55.846 56.048 -0.010 0.000 1.264 38 H CB 0.722 30.488 29.762 0.006 0.000 1.413 38 H HN 0.450 nan 8.280 nan 0.000 0.465 39 S N 3.208 119.090 115.700 0.303 0.000 2.549 39 S HA 0.150 4.621 4.470 0.002 0.000 0.279 39 S C 1.374 176.052 174.600 0.129 0.000 1.321 39 S CA -0.697 57.686 58.200 0.305 0.000 1.054 39 S CB -0.238 63.120 63.200 0.263 0.000 0.899 39 S HN 0.707 nan 8.310 nan 0.000 0.497 40 I N 2.518 123.123 120.570 0.059 0.000 4.018 40 I HA 0.449 4.620 4.170 0.002 0.000 0.337 40 I C -0.750 175.392 176.117 0.043 0.000 1.327 40 I CA -0.399 60.935 61.300 0.056 0.000 1.100 40 I CB 0.471 38.495 38.000 0.039 0.000 1.025 40 I HN 0.232 nan 8.210 nan 0.000 0.396 41 V N 1.678 121.605 119.914 0.021 0.000 2.487 41 V HA 0.446 4.567 4.120 0.002 0.000 0.298 41 V C -0.567 175.540 176.094 0.022 0.000 1.028 41 V CA -0.377 61.932 62.300 0.015 0.000 0.860 41 V CB 1.777 33.585 31.823 -0.025 0.000 0.991 41 V HN 0.242 nan 8.190 nan 0.000 0.427 42 E N 2.742 122.965 120.200 0.038 0.000 2.199 42 E HA 0.514 4.865 4.350 0.002 0.000 0.265 42 E C -1.413 175.210 176.600 0.039 0.000 0.882 42 E CA -0.458 55.965 56.400 0.038 0.000 0.759 42 E CB 1.953 31.679 29.700 0.043 0.000 1.148 42 E HN 0.677 nan 8.360 nan 0.000 0.412 43 C N 2.132 121.451 119.300 0.030 0.000 2.341 43 C HA 0.392 4.853 4.460 0.002 0.000 0.338 43 C C -0.190 174.814 174.990 0.024 0.000 1.257 43 C CA -0.666 58.369 59.018 0.028 0.000 1.883 43 C CB 0.568 28.318 27.740 0.016 0.000 2.334 43 C HN 0.672 nan 8.230 nan 0.000 0.524 44 D N 3.510 123.923 120.400 0.022 0.000 2.432 44 D HA 0.233 4.874 4.640 0.002 0.000 0.265 44 D C -1.360 174.938 176.300 -0.002 0.000 1.160 44 D CA -1.540 52.469 54.000 0.015 0.000 0.911 44 D CB 1.424 42.237 40.800 0.021 0.000 1.052 44 D HN 0.268 nan 8.370 nan 0.000 0.508 45 P HA -0.152 nan 4.420 nan 0.000 0.215 45 P C 1.620 178.900 177.300 -0.033 0.000 1.153 45 P CA 0.532 63.601 63.100 -0.052 0.000 0.853 45 P CB 0.670 32.344 31.700 -0.044 0.000 0.788 46 V N 0.649 120.556 119.914 -0.012 0.000 2.295 46 V HA -0.171 3.950 4.120 0.002 0.000 0.246 46 V C 2.858 178.949 176.094 -0.005 0.000 1.049 46 V CA 2.165 64.462 62.300 -0.006 0.000 1.024 46 V CB -1.231 30.593 31.823 0.001 0.000 0.648 46 V HN 0.059 nan 8.190 nan 0.000 0.447 47 R N 0.130 120.630 120.500 0.000 0.000 2.297 47 R HA 0.070 4.411 4.340 0.002 0.000 0.197 47 R C 0.819 177.125 176.300 0.011 0.000 0.943 47 R CA 0.267 56.370 56.100 0.004 0.000 1.038 47 R CB -0.239 30.066 30.300 0.008 0.000 0.957 47 R HN 0.479 nan 8.270 nan 0.000 0.484 48 K N 0.737 121.140 120.400 0.006 0.000 3.096 48 K HA -0.224 4.097 4.320 0.002 0.000 0.266 48 K C -1.042 175.606 176.600 0.080 0.000 1.043 48 K CA 1.230 57.528 56.287 0.018 0.000 0.758 48 K CB -1.261 31.249 32.500 0.016 0.000 1.260 48 K HN 0.442 nan 8.250 nan 0.000 0.481 49 E N -0.087 120.160 120.200 0.078 0.000 2.299 49 E HA 0.589 4.940 4.350 0.002 0.000 0.265 49 E C -1.131 175.552 176.600 0.139 0.000 0.911 49 E CA -1.085 55.391 56.400 0.126 0.000 0.789 49 E CB 2.868 32.610 29.700 0.069 0.000 1.246 49 E HN 0.024 nan 8.360 nan 0.000 0.427 50 V N 0.932 120.972 119.914 0.211 0.000 2.525 50 V HA 0.505 4.626 4.120 0.002 0.000 0.299 50 V C -1.317 174.893 176.094 0.193 0.000 1.034 50 V CA -0.207 62.199 62.300 0.177 0.000 0.863 50 V CB 1.751 33.681 31.823 0.178 0.000 0.999 50 V HN 0.593 nan 8.190 nan 0.000 0.423 51 S N 5.044 120.817 115.700 0.121 0.000 2.478 51 S HA 0.811 5.282 4.470 0.002 0.000 0.312 51 S C -0.894 173.764 174.600 0.097 0.000 1.094 51 S CA -0.474 57.786 58.200 0.100 0.000 1.081 51 S CB 1.463 64.695 63.200 0.053 0.000 1.007 51 S HN 0.815 nan 8.310 nan 0.000 0.475 52 V N 5.363 125.346 119.914 0.115 0.000 2.513 52 V HA 0.528 4.649 4.120 0.002 0.000 0.299 52 V C 0.229 176.368 176.094 0.075 0.000 1.035 52 V CA -0.967 61.393 62.300 0.100 0.000 0.889 52 V CB 1.566 33.470 31.823 0.135 0.000 0.988 52 V HN 0.834 nan 8.190 nan 0.000 0.440 53 R N 2.198 122.739 120.500 0.067 0.000 2.220 53 R HA 0.257 4.598 4.340 0.002 0.000 0.340 53 R C 1.209 177.547 176.300 0.063 0.000 1.076 53 R CA 0.343 56.480 56.100 0.063 0.000 0.920 53 R CB 0.747 31.091 30.300 0.073 0.000 1.062 53 R HN 0.967 nan 8.270 nan 0.000 0.469 54 T N 0.052 114.639 114.554 0.055 0.000 3.081 54 T HA 0.263 4.614 4.350 0.002 0.000 0.255 54 T C 0.786 175.514 174.700 0.047 0.000 1.113 54 T CA 0.337 62.468 62.100 0.053 0.000 1.082 54 T CB 0.513 69.410 68.868 0.049 0.000 0.939 54 T HN 0.548 nan 8.240 nan 0.000 0.506 55 G N -1.278 107.549 108.800 0.045 0.000 2.550 55 G HA2 0.565 4.526 3.960 0.002 0.000 0.293 55 G HA3 0.565 4.526 3.960 0.002 0.000 0.293 55 G C 0.067 174.990 174.900 0.038 0.000 1.402 55 G CA -0.122 45.002 45.100 0.040 0.000 0.784 55 G HN 0.882 nan 8.290 nan 0.000 0.482 56 G N -1.558 107.260 108.800 0.030 0.000 2.633 56 G HA2 0.241 4.202 3.960 0.002 0.000 0.263 56 G HA3 0.241 4.202 3.960 0.002 0.000 0.263 56 G C -0.100 174.818 174.900 0.029 0.000 1.310 56 G CA 0.956 46.070 45.100 0.023 0.000 0.914 56 G HN 1.777 nan 8.290 nan 0.000 0.569 57 L N -2.719 118.516 121.223 0.020 0.000 2.177 57 L HA 0.940 5.281 4.340 0.002 0.000 0.255 57 L C 2.089 178.975 176.870 0.025 0.000 1.065 57 L CA 0.265 55.117 54.840 0.020 0.000 0.982 57 L CB -0.108 41.948 42.059 -0.005 0.000 1.559 57 L HN 1.425 nan 8.230 nan 0.000 0.492 58 A N -0.431 122.404 122.820 0.024 0.000 1.877 58 A HA -0.213 4.108 4.320 0.002 0.000 0.216 58 A C 1.787 179.381 177.584 0.016 0.000 1.186 58 A CA 2.048 54.101 52.037 0.026 0.000 0.620 58 A CB -1.173 17.842 19.000 0.026 0.000 0.822 58 A HN 0.988 nan 8.150 nan 0.000 0.443 59 D N -1.131 119.274 120.400 0.009 0.000 2.228 59 D HA -0.133 4.508 4.640 0.002 0.000 0.203 59 D C 0.734 177.037 176.300 0.006 0.000 0.988 59 D CA 1.621 55.624 54.000 0.005 0.000 0.864 59 D CB 0.038 40.838 40.800 0.000 0.000 0.928 59 D HN 0.442 nan 8.370 nan 0.000 0.469 60 K N -0.877 119.527 120.400 0.008 0.000 2.578 60 K HA 0.306 4.627 4.320 0.002 0.000 0.263 60 K C -1.799 174.807 176.600 0.011 0.000 0.973 60 K CA -0.313 55.978 56.287 0.007 0.000 0.909 60 K CB 0.780 33.283 32.500 0.004 0.000 1.326 60 K HN 0.102 nan 8.250 nan 0.000 0.440 61 S N 0.885 116.593 115.700 0.012 0.000 2.661 61 S HA 0.591 5.062 4.470 0.002 0.000 0.268 61 S C -1.177 173.431 174.600 0.012 0.000 1.162 61 S CA -0.910 57.300 58.200 0.016 0.000 0.817 61 S CB 1.549 64.765 63.200 0.026 0.000 1.141 61 S HN 0.373 nan 8.310 nan 0.000 0.477 62 S N 0.033 115.742 115.700 0.016 0.000 2.638 62 S HA 0.861 5.332 4.470 0.002 0.000 0.298 62 S C -0.483 174.126 174.600 0.015 0.000 1.111 62 S CA -0.929 57.277 58.200 0.010 0.000 1.027 62 S CB 1.027 64.234 63.200 0.011 0.000 1.064 62 S HN 0.696 nan 8.310 nan 0.000 0.525 63 R N 0.466 120.968 120.500 0.003 0.000 2.734 63 R HA 0.487 4.828 4.340 0.002 0.000 0.271 63 R C -1.578 174.708 176.300 -0.022 0.000 1.021 63 R CA -1.044 55.060 56.100 0.007 0.000 0.893 63 R CB 1.344 31.649 30.300 0.008 0.000 1.244 63 R HN 0.338 nan 8.270 nan 0.000 0.464 64 K N 1.557 121.949 120.400 -0.014 0.000 2.502 64 K HA 0.383 4.704 4.320 0.002 0.000 0.254 64 K C -1.144 175.363 176.600 -0.155 0.000 0.947 64 K CA -0.438 55.782 56.287 -0.111 0.000 0.834 64 K CB 2.429 34.946 32.500 0.027 0.000 1.112 64 K HN 0.558 nan 8.250 nan 0.000 0.427 65 T N 2.936 117.287 114.554 -0.337 0.000 2.823 65 T HA 0.576 4.927 4.350 0.002 0.000 0.279 65 T C -0.860 173.556 174.700 -0.474 0.000 0.998 65 T CA -0.438 61.527 62.100 -0.226 0.000 0.994 65 T CB 0.478 69.273 68.868 -0.122 0.000 0.960 65 T HN 0.243 nan 8.240 nan 0.000 0.448 66 Y N 0.394 120.668 120.300 -0.043 0.000 2.477 66 Y HA 0.528 5.079 4.550 0.002 0.000 0.347 66 Y C 0.539 176.376 175.900 -0.105 0.000 0.981 66 Y CA -1.042 56.950 58.100 -0.181 0.000 1.033 66 Y CB 1.990 40.381 38.460 -0.115 0.000 1.245 66 Y HN 0.468 nan 8.280 nan 0.000 0.455 67 T N 3.670 118.164 114.554 -0.100 0.000 2.794 67 T HA 0.649 5.000 4.350 0.002 0.000 0.280 67 T C -0.953 173.568 174.700 -0.297 0.000 0.987 67 T CA -0.463 61.606 62.100 -0.053 0.000 0.993 67 T CB 0.382 69.237 68.868 -0.021 0.000 0.939 67 T HN 0.319 nan 8.240 nan 0.000 0.449 68 F N 0.180 120.187 119.950 0.095 0.000 2.740 68 F HA 0.406 4.934 4.527 0.002 0.000 0.357 68 F C 1.479 177.280 175.800 0.002 0.000 1.141 68 F CA -1.124 56.910 58.000 0.057 0.000 1.044 68 F CB 0.955 39.981 39.000 0.043 0.000 1.430 68 F HN 0.437 nan 8.300 nan 0.000 0.518 69 D N 0.161 120.680 120.400 0.199 0.000 2.183 69 D HA 0.024 4.665 4.640 0.002 0.000 0.203 69 D C 0.167 176.483 176.300 0.027 0.000 0.969 69 D CA 1.726 55.774 54.000 0.080 0.000 0.842 69 D CB 0.319 41.160 40.800 0.069 0.000 0.957 69 D HN 0.257 nan 8.370 nan 0.000 0.484 70 M N -0.492 119.108 119.600 -0.000 0.000 2.603 70 M HA 0.270 4.751 4.480 0.002 0.000 0.275 70 M C -1.469 174.641 176.300 -0.316 0.000 1.226 70 M CA -0.879 54.299 55.300 -0.203 0.000 0.870 70 M CB 3.670 36.098 32.600 -0.288 0.000 1.716 70 M HN -0.300 nan 8.290 nan 0.000 0.482 71 V N -1.133 118.460 119.914 -0.535 0.000 2.808 71 V HA 0.745 4.866 4.120 0.002 0.000 0.308 71 V C -1.805 173.916 176.094 -0.622 0.000 1.099 71 V CA -0.676 61.362 62.300 -0.436 0.000 0.920 71 V CB 1.959 33.704 31.823 -0.131 0.000 1.014 71 V HN 0.700 nan 8.190 nan 0.000 0.425 72 F N 2.579 122.525 119.950 -0.006 0.000 2.460 72 F HA 0.839 5.367 4.527 0.002 0.000 0.341 72 F C 1.070 176.863 175.800 -0.012 0.000 1.130 72 F CA -0.223 57.777 58.000 -0.001 0.000 0.962 72 F CB 1.953 40.956 39.000 0.004 0.000 1.171 72 F HN 0.917 nan 8.300 nan 0.000 0.436 73 G N 0.860 109.746 108.800 0.143 0.000 2.621 73 G HA2 0.396 4.357 3.960 0.002 0.000 0.271 73 G HA3 0.396 4.357 3.960 0.002 0.000 0.271 73 G C 0.872 175.809 174.900 0.061 0.000 1.236 73 G CA -0.208 44.935 45.100 0.071 0.000 0.958 73 G HN 0.851 nan 8.290 nan 0.000 0.512 74 A N -0.636 122.186 122.820 0.004 0.000 2.225 74 A HA 0.022 4.343 4.320 0.002 0.000 0.215 74 A C 2.441 180.026 177.584 0.001 0.000 1.164 74 A CA 2.093 54.113 52.037 -0.029 0.000 0.710 74 A CB -0.488 18.458 19.000 -0.090 0.000 0.780 74 A HN 1.004 nan 8.150 nan 0.000 0.473 75 S N -0.266 115.453 115.700 0.033 0.000 2.439 75 S HA -0.022 4.449 4.470 0.002 0.000 0.224 75 S C 1.147 175.779 174.600 0.053 0.000 1.029 75 S CA 0.611 58.836 58.200 0.041 0.000 0.946 75 S CB -1.359 61.870 63.200 0.049 0.000 0.797 75 S HN 0.674 nan 8.310 nan 0.000 0.504 76 T N 2.334 116.936 114.554 0.080 0.000 2.923 76 T HA 0.225 4.577 4.350 0.002 0.000 0.304 76 T C -0.131 174.590 174.700 0.035 0.000 1.044 76 T CA -0.295 61.852 62.100 0.079 0.000 1.141 76 T CB 0.151 69.099 68.868 0.133 0.000 1.023 76 T HN 0.055 nan 8.240 nan 0.000 0.533 77 K N 2.239 122.649 120.400 0.016 0.000 2.106 77 K HA 0.291 4.612 4.320 0.002 0.000 0.246 77 K C 1.659 178.243 176.600 -0.028 0.000 0.987 77 K CA -1.006 55.291 56.287 0.016 0.000 0.904 77 K CB 0.942 33.447 32.500 0.008 0.000 1.071 77 K HN 0.563 nan 8.250 nan 0.000 0.453 78 Q N 0.543 120.329 119.800 -0.022 0.000 2.077 78 Q HA -0.198 4.143 4.340 0.002 0.000 0.206 78 Q C 1.820 177.778 176.000 -0.070 0.000 0.989 78 Q CA 1.466 57.219 55.803 -0.084 0.000 0.853 78 Q CB -0.401 28.244 28.738 -0.155 0.000 0.907 78 Q HN 0.525 nan 8.270 nan 0.000 0.418 79 I N 1.874 122.410 120.570 -0.057 0.000 2.264 79 I HA -0.250 3.921 4.170 0.002 0.000 0.248 79 I C 1.273 177.404 176.117 0.023 0.000 1.111 79 I CA 1.597 62.887 61.300 -0.016 0.000 1.382 79 I CB -0.225 37.753 38.000 -0.036 0.000 1.060 79 I HN 0.082 nan 8.210 nan 0.000 0.418 80 D N -0.533 119.854 120.400 -0.022 0.000 2.194 80 D HA -0.062 4.579 4.640 0.002 0.000 0.204 80 D C 2.412 178.635 176.300 -0.129 0.000 0.964 80 D CA 0.998 54.985 54.000 -0.021 0.000 0.846 80 D CB -0.187 40.621 40.800 0.013 0.000 0.962 80 D HN 0.275 nan 8.370 nan 0.000 0.490 81 V N 0.788 120.538 119.914 -0.274 0.000 2.358 81 V HA -0.260 3.861 4.120 0.002 0.000 0.246 81 V C 2.225 178.213 176.094 -0.176 0.000 1.047 81 V CA 1.342 63.363 62.300 -0.465 0.000 1.035 81 V CB -0.584 30.992 31.823 -0.413 0.000 0.658 81 V HN 0.166 nan 8.190 nan 0.000 0.452 82 Y N 1.027 121.233 120.300 -0.156 0.000 2.163 82 Y HA -0.214 4.337 4.550 0.002 0.000 0.288 82 Y C 2.723 178.594 175.900 -0.048 0.000 1.136 82 Y CA 1.801 59.846 58.100 -0.091 0.000 1.147 82 Y CB -0.113 38.297 38.460 -0.084 0.000 0.987 82 Y HN 0.077 nan 8.280 nan 0.000 0.509 83 R N -0.498 120.006 120.500 0.007 0.000 2.081 83 R HA -0.136 4.205 4.340 0.002 0.000 0.235 83 R C 2.428 178.686 176.300 -0.070 0.000 1.131 83 R CA 1.797 57.879 56.100 -0.029 0.000 0.960 83 R CB -0.374 29.959 30.300 0.056 0.000 0.856 83 R HN 0.255 nan 8.270 nan 0.000 0.436 84 S N -0.266 115.428 115.700 -0.009 0.000 2.357 84 S HA -0.058 4.413 4.470 0.002 0.000 0.221 84 S C 2.017 176.636 174.600 0.033 0.000 1.031 84 S CA 1.105 59.345 58.200 0.066 0.000 0.982 84 S CB 0.012 63.364 63.200 0.255 0.000 0.853 84 S HN 0.051 nan 8.310 nan 0.000 0.458 85 V N 1.248 121.158 119.914 -0.008 0.000 2.403 85 V HA 0.003 4.124 4.120 0.002 0.000 0.239 85 V C 2.313 178.324 176.094 -0.138 0.000 1.041 85 V CA 0.952 63.239 62.300 -0.022 0.000 1.051 85 V CB -0.613 31.225 31.823 0.024 0.000 0.704 85 V HN 0.319 nan 8.190 nan 0.000 0.472 86 V N -0.910 118.835 119.914 -0.283 0.000 2.307 86 V HA -0.270 3.851 4.120 0.002 0.000 0.245 86 V C 2.539 178.335 176.094 -0.498 0.000 1.045 86 V CA 1.854 63.909 62.300 -0.409 0.000 1.024 86 V CB -1.034 30.462 31.823 -0.546 0.000 0.651 86 V HN 0.690 nan 8.190 nan 0.000 0.449 87 C N 1.313 120.195 119.300 -0.696 0.000 2.363 87 C HA -0.157 4.304 4.460 0.002 0.000 0.274 87 C C 0.743 175.615 174.990 -0.195 0.000 1.183 87 C CA 2.326 61.096 59.018 -0.415 0.000 1.771 87 C CB -1.643 25.934 27.740 -0.272 0.000 2.059 87 C HN 0.456 nan 8.230 nan 0.000 0.455 88 P HA -0.065 nan 4.420 nan 0.000 0.216 88 P C 1.585 178.832 177.300 -0.090 0.000 1.153 88 P CA 1.546 64.588 63.100 -0.095 0.000 0.848 88 P CB -0.209 31.445 31.700 -0.075 0.000 0.787 89 I N -1.432 119.079 120.570 -0.099 0.000 2.226 89 I HA -0.220 3.951 4.170 0.002 0.000 0.245 89 I C 2.204 178.286 176.117 -0.057 0.000 1.100 89 I CA 1.056 62.312 61.300 -0.074 0.000 1.374 89 I CB -0.629 37.331 38.000 -0.066 0.000 1.057 89 I HN -0.049 nan 8.210 nan 0.000 0.413 90 L N 0.922 122.102 121.223 -0.070 0.000 2.083 90 L HA -0.235 4.106 4.340 0.002 0.000 0.209 90 L C 1.933 178.784 176.870 -0.032 0.000 1.083 90 L CA 1.987 56.804 54.840 -0.039 0.000 0.752 90 L CB -0.840 41.206 42.059 -0.020 0.000 0.899 90 L HN 0.176 nan 8.230 nan 0.000 0.433 91 D N -0.497 119.879 120.400 -0.040 0.000 2.144 91 D HA -0.229 4.412 4.640 0.002 0.000 0.199 91 D C 2.066 178.367 176.300 0.001 0.000 0.984 91 D CA 1.384 55.369 54.000 -0.025 0.000 0.834 91 D CB 0.111 40.893 40.800 -0.031 0.000 0.955 91 D HN 0.563 nan 8.370 nan 0.000 0.465 92 E N 0.184 120.380 120.200 -0.007 0.000 2.107 92 E HA -0.105 4.246 4.350 0.002 0.000 0.191 92 E C 2.101 178.786 176.600 0.142 0.000 0.982 92 E CA 0.444 56.864 56.400 0.034 0.000 0.809 92 E CB 0.250 29.893 29.700 -0.095 0.000 0.756 92 E HN -0.029 nan 8.360 nan 0.000 0.459 93 V N 1.257 121.208 119.914 0.062 0.000 2.295 93 V HA -0.284 3.837 4.120 0.002 0.000 0.246 93 V C 2.323 178.430 176.094 0.022 0.000 1.049 93 V CA 1.759 64.088 62.300 0.049 0.000 1.024 93 V CB -0.421 31.405 31.823 0.005 0.000 0.648 93 V HN 0.373 nan 8.190 nan 0.000 0.447 94 I N -0.685 119.882 120.570 -0.006 0.000 2.423 94 I HA -0.309 3.862 4.170 0.002 0.000 0.254 94 I C 2.337 178.449 176.117 -0.008 0.000 1.151 94 I CA 1.692 62.970 61.300 -0.036 0.000 1.421 94 I CB -0.276 37.686 38.000 -0.064 0.000 1.079 94 I HN 0.314 nan 8.210 nan 0.000 0.431 95 M N -0.231 119.401 119.600 0.053 0.000 2.630 95 M HA 0.029 4.510 4.480 0.002 0.000 0.254 95 M C 1.360 177.642 176.300 -0.030 0.000 1.092 95 M CA 1.044 56.385 55.300 0.067 0.000 1.087 95 M CB 0.143 32.870 32.600 0.210 0.000 1.453 95 M HN 0.490 nan 8.290 nan 0.000 0.509 96 G N -0.487 108.285 108.800 -0.046 0.000 2.154 96 G HA2 -0.217 3.744 3.960 0.002 0.000 0.186 96 G HA3 -0.217 3.744 3.960 0.002 0.000 0.186 96 G C -0.430 174.333 174.900 -0.228 0.000 1.000 96 G CA -0.709 44.298 45.100 -0.156 0.000 0.664 96 G HN 0.383 nan 8.290 nan 0.000 0.513 97 Y N 0.874 121.150 120.300 -0.040 0.000 2.376 97 Y HA 0.574 5.125 4.550 0.002 0.000 0.325 97 Y C 0.763 176.640 175.900 -0.040 0.000 1.199 97 Y CA -0.887 57.191 58.100 -0.035 0.000 1.206 97 Y CB 0.857 39.299 38.460 -0.029 0.000 1.229 97 Y HN 0.024 nan 8.280 nan 0.000 0.480 98 N N 1.389 120.166 118.700 0.129 0.000 2.499 98 N HA 0.370 5.111 4.740 0.002 0.000 0.281 98 N C -1.245 174.300 175.510 0.059 0.000 1.098 98 N CA -0.006 53.077 53.050 0.055 0.000 0.979 98 N CB 1.059 39.561 38.487 0.025 0.000 1.121 98 N HN 0.508 nan 8.380 nan 0.000 0.466 99 C N 0.325 119.639 119.300 0.023 0.000 2.898 99 C HA 0.686 5.147 4.460 0.002 0.000 0.304 99 C C -0.086 174.887 174.990 -0.028 0.000 1.237 99 C CA -0.547 58.474 59.018 0.005 0.000 1.529 99 C CB 2.041 29.783 27.740 0.003 0.000 2.021 99 C HN 0.606 nan 8.230 nan 0.000 0.474 100 T N 2.075 116.601 114.554 -0.046 0.000 2.952 100 T HA 0.618 4.969 4.350 0.002 0.000 0.305 100 T C -1.128 173.493 174.700 -0.131 0.000 1.064 100 T CA -0.180 61.838 62.100 -0.136 0.000 1.008 100 T CB 0.942 69.689 68.868 -0.201 0.000 1.078 100 T HN 0.476 nan 8.240 nan 0.000 0.459 101 I N 3.085 123.548 120.570 -0.178 0.000 2.447 101 I HA 0.512 4.683 4.170 0.002 0.000 0.287 101 I C -1.008 175.027 176.117 -0.138 0.000 1.023 101 I CA -0.740 60.517 61.300 -0.071 0.000 1.083 101 I CB 1.395 39.386 38.000 -0.014 0.000 1.245 101 I HN 0.486 nan 8.210 nan 0.000 0.434 102 F N 3.981 123.981 119.950 0.083 0.000 2.440 102 F HA 0.747 5.275 4.527 0.002 0.000 0.328 102 F C 0.502 176.368 175.800 0.111 0.000 1.070 102 F CA -0.591 57.474 58.000 0.109 0.000 1.011 102 F CB 1.716 40.799 39.000 0.139 0.000 1.226 102 F HN 0.389 nan 8.300 nan 0.000 0.491 103 A N 2.458 125.478 122.820 0.335 0.000 2.319 103 A HA 0.621 4.942 4.320 0.002 0.000 0.310 103 A C -2.094 175.632 177.584 0.236 0.000 1.152 103 A CA -0.499 51.668 52.037 0.217 0.000 0.783 103 A CB 0.404 19.481 19.000 0.127 0.000 1.184 103 A HN 0.693 nan 8.150 nan 0.000 0.474 104 Y N 1.726 122.072 120.300 0.076 0.000 2.425 104 Y HA 0.667 5.218 4.550 0.002 0.000 0.344 104 Y C 0.236 176.109 175.900 -0.045 0.000 0.969 104 Y CA 0.369 58.472 58.100 0.006 0.000 1.052 104 Y CB 2.025 40.478 38.460 -0.012 0.000 1.215 104 Y HN 1.364 nan 8.280 nan 0.000 0.451 105 G N 4.279 112.731 108.800 -0.580 0.000 2.336 105 G HA2 0.140 4.101 3.960 0.002 0.000 0.300 105 G HA3 0.140 4.101 3.960 0.002 0.000 0.300 105 G C -2.028 172.657 174.900 -0.359 0.000 1.375 105 G CA -1.105 43.805 45.100 -0.316 0.000 0.885 105 G HN 0.781 nan 8.290 nan 0.000 0.599 106 Q N -0.035 119.637 119.800 -0.214 0.000 2.394 106 Q HA 0.470 4.811 4.340 0.002 0.000 0.248 106 Q C 0.197 176.117 176.000 -0.133 0.000 0.992 106 Q CA 0.038 55.739 55.803 -0.170 0.000 0.888 106 Q CB 0.441 29.114 28.738 -0.109 0.000 1.257 106 Q HN 0.505 nan 8.270 nan 0.000 0.462 107 T N 2.329 116.813 114.554 -0.118 0.000 2.905 107 T HA 0.233 4.584 4.350 0.002 0.000 0.299 107 T C 0.819 175.479 174.700 -0.065 0.000 1.024 107 T CA 1.097 63.145 62.100 -0.087 0.000 1.151 107 T CB 0.059 68.884 68.868 -0.073 0.000 0.987 107 T HN 0.971 nan 8.240 nan 0.000 0.535 108 G N 2.472 111.241 108.800 -0.052 0.000 2.136 108 G HA2 -0.288 3.673 3.960 0.002 0.000 0.242 108 G HA3 -0.288 3.673 3.960 0.002 0.000 0.242 108 G C 0.702 175.566 174.900 -0.059 0.000 0.989 108 G CA 0.551 45.623 45.100 -0.046 0.000 0.682 108 G HN 1.067 nan 8.290 nan 0.000 0.522 109 T N -3.114 111.404 114.554 -0.060 0.000 3.054 109 T HA 0.507 4.858 4.350 0.002 0.000 0.255 109 T C 1.851 176.522 174.700 -0.048 0.000 1.035 109 T CA 1.316 63.375 62.100 -0.067 0.000 0.941 109 T CB 0.833 69.660 68.868 -0.069 0.000 1.026 109 T HN 2.110 nan 8.240 nan 0.000 0.533 110 G N 1.549 110.340 108.800 -0.016 0.000 2.141 110 G HA2 -0.194 3.767 3.960 0.002 0.000 0.164 110 G HA3 -0.194 3.767 3.960 0.002 0.000 0.164 110 G C 0.692 175.648 174.900 0.095 0.000 1.009 110 G CA 0.135 45.267 45.100 0.054 0.000 0.677 110 G HN 0.461 nan 8.290 nan 0.000 0.508 111 K N -0.347 120.080 120.400 0.046 0.000 2.026 111 K HA -0.054 4.268 4.320 0.002 0.000 0.208 111 K C 2.498 179.133 176.600 0.059 0.000 1.048 111 K CA 1.880 58.194 56.287 0.044 0.000 0.929 111 K CB -0.200 32.304 32.500 0.006 0.000 0.713 111 K HN 0.322 nan 8.250 nan 0.000 0.439 112 T N 0.793 115.385 114.554 0.064 0.000 2.942 112 T HA -0.081 4.270 4.350 0.002 0.000 0.265 112 T C 1.422 176.162 174.700 0.066 0.000 1.062 112 T CA 0.687 62.821 62.100 0.057 0.000 1.139 112 T CB -0.239 68.663 68.868 0.056 0.000 0.883 112 T HN 0.156 nan 8.240 nan 0.000 0.468 113 F N 2.244 122.183 119.950 -0.017 0.000 2.102 113 F HA -0.158 4.370 4.527 0.002 0.000 0.298 113 F C 2.396 178.179 175.800 -0.028 0.000 1.105 113 F CA 1.360 59.347 58.000 -0.021 0.000 1.239 113 F CB -0.762 38.223 39.000 -0.025 0.000 0.991 113 F HN 0.047 nan 8.300 nan 0.000 0.474 114 T N 1.115 115.712 114.554 0.071 0.000 2.643 114 T HA -0.189 4.162 4.350 0.002 0.000 0.264 114 T C 2.010 176.658 174.700 -0.087 0.000 1.045 114 T CA 1.848 63.937 62.100 -0.018 0.000 1.155 114 T CB -0.241 68.657 68.868 0.050 0.000 0.863 114 T HN 0.127 nan 8.240 nan 0.000 0.420 115 M N 1.008 120.583 119.600 -0.042 0.000 2.175 115 M HA 0.027 4.508 4.480 0.002 0.000 0.264 115 M C 1.897 178.133 176.300 -0.105 0.000 1.063 115 M CA 1.558 56.826 55.300 -0.053 0.000 1.119 115 M CB -0.926 31.666 32.600 -0.013 0.000 1.377 115 M HN 0.409 nan 8.290 nan 0.000 0.415 116 E N -0.923 119.206 120.200 -0.118 0.000 2.279 116 E HA 0.398 4.749 4.350 0.002 0.000 0.199 116 E C 0.861 177.345 176.600 -0.194 0.000 0.893 116 E CA 0.369 56.687 56.400 -0.137 0.000 0.978 116 E CB 0.467 30.119 29.700 -0.080 0.000 0.964 116 E HN 0.438 nan 8.360 nan 0.000 0.486 117 G N 1.358 109.987 108.800 -0.286 0.000 2.710 117 G HA2 -0.168 3.793 3.960 0.002 0.000 0.668 117 G HA3 -0.168 3.793 3.960 0.002 0.000 0.668 117 G C -0.859 173.916 174.900 -0.209 0.000 1.320 117 G CA -0.385 44.428 45.100 -0.478 0.000 0.860 117 G HN 0.139 nan 8.290 nan 0.000 0.538 118 E N -0.596 119.510 120.200 -0.155 0.000 0.000 118 E HA 0.694 5.045 4.350 0.002 0.000 0.000 118 E C -0.446 176.177 176.600 0.038 0.000 0.000 118 E CA -1.252 55.165 56.400 0.029 0.000 0.000 118 E CB 1.191 30.988 29.700 0.161 0.000 0.000 118 E HN 0.378 nan 8.360 nan 0.000 0.000 119 R N 0.583 121.132 120.500 0.082 0.000 2.312 119 R HA 0.388 4.729 4.340 0.002 0.000 0.311 119 R C -0.491 175.867 176.300 0.096 0.000 1.004 119 R CA -0.599 55.553 56.100 0.087 0.000 0.902 119 R CB 1.336 31.703 30.300 0.111 0.000 1.073 119 R HN 0.377 nan 8.270 nan 0.000 0.457 120 S N 4.900 120.662 115.700 0.103 0.000 2.549 120 S HA 0.119 4.590 4.470 0.002 0.000 0.286 120 S C -1.811 172.869 174.600 0.134 0.000 1.314 120 S CA -0.645 57.642 58.200 0.145 0.000 1.062 120 S CB 0.349 63.713 63.200 0.274 0.000 0.865 120 S HN 0.386 nan 8.310 nan 0.000 0.498 121 P HA 0.094 nan 4.420 nan 0.000 0.269 121 P C -0.007 177.329 177.300 0.060 0.000 1.215 121 P CA 0.026 63.172 63.100 0.077 0.000 0.780 121 P CB 0.160 31.898 31.700 0.063 0.000 0.898 122 N N 1.153 119.879 118.700 0.044 0.000 2.776 122 N HA -0.194 4.547 4.740 0.002 0.000 0.249 122 N C -0.335 175.183 175.510 0.013 0.000 1.111 122 N CA 1.290 54.354 53.050 0.023 0.000 0.711 122 N CB -1.769 36.725 38.487 0.011 0.000 1.065 122 N HN 0.630 nan 8.380 nan 0.000 0.556 123 E N -1.480 118.738 120.200 0.032 0.000 2.440 123 E HA -0.353 3.998 4.350 0.002 0.000 0.246 123 E C 0.663 177.250 176.600 -0.021 0.000 1.165 123 E CA 0.898 57.312 56.400 0.022 0.000 0.726 123 E CB -0.944 28.764 29.700 0.014 0.000 1.271 123 E HN 0.732 nan 8.360 nan 0.000 0.397 124 E N -0.704 119.473 120.200 -0.038 0.000 2.110 124 E HA -0.158 4.193 4.350 0.002 0.000 0.193 124 E C 0.151 176.513 176.600 -0.395 0.000 0.988 124 E CA 1.223 57.483 56.400 -0.233 0.000 0.804 124 E CB 0.262 29.794 29.700 -0.281 0.000 0.745 124 E HN 0.343 nan 8.360 nan 0.000 0.458 125 Y N -0.897 119.375 120.300 -0.047 0.000 2.633 125 Y HA 0.262 4.813 4.550 0.002 0.000 0.339 125 Y C 0.261 176.102 175.900 -0.098 0.000 1.045 125 Y CA -1.042 57.010 58.100 -0.079 0.000 1.098 125 Y CB 1.392 39.795 38.460 -0.095 0.000 1.296 125 Y HN -0.221 nan 8.280 nan 0.000 0.494 126 T N -1.852 112.723 114.554 0.035 0.000 2.922 126 T HA 0.067 4.418 4.350 0.002 0.000 0.285 126 T C 1.038 175.627 174.700 -0.186 0.000 1.005 126 T CA -0.803 61.243 62.100 -0.090 0.000 1.061 126 T CB 0.673 69.443 68.868 -0.164 0.000 1.007 126 T HN 0.940 nan 8.240 nan 0.000 0.502 127 W N 3.013 124.125 121.300 -0.312 0.000 2.308 127 W HA -0.235 4.426 4.660 0.002 0.000 0.301 127 W C 1.051 177.410 176.519 -0.266 0.000 1.220 127 W CA 1.870 58.994 57.345 -0.368 0.000 1.240 127 W CB -0.858 28.173 29.460 -0.716 0.000 1.142 127 W HN 0.944 nan 8.180 nan 0.000 0.521 128 E N 0.538 119.878 120.200 -1.434 0.000 2.511 128 E HA -0.076 4.275 4.350 0.002 0.000 0.196 128 E C 1.192 177.309 176.600 -0.804 0.000 1.066 128 E CA 0.958 56.488 56.400 -1.449 0.000 0.871 128 E CB -0.297 28.317 29.700 -1.810 0.000 0.863 128 E HN 0.483 nan 8.360 nan 0.000 0.520 129 E N 0.589 120.482 120.200 -0.512 0.000 2.539 129 E HA 0.025 4.376 4.350 0.002 0.000 0.215 129 E C -0.210 176.148 176.600 -0.403 0.000 0.965 129 E CA -0.303 55.891 56.400 -0.343 0.000 1.019 129 E CB 0.444 30.054 29.700 -0.149 0.000 1.059 129 E HN 0.137 nan 8.360 nan 0.000 0.496 130 D N 2.763 122.934 120.400 -0.382 0.000 2.472 130 D HA -0.029 4.612 4.640 0.002 0.000 0.248 130 D C -1.357 174.662 176.300 -0.468 0.000 1.174 130 D CA -1.217 52.492 54.000 -0.485 0.000 0.883 130 D CB 1.216 41.893 40.800 -0.205 0.000 1.149 130 D HN 0.009 nan 8.370 nan 0.000 0.488 131 P HA -0.063 nan 4.420 nan 0.000 0.226 131 P C 1.382 178.551 177.300 -0.218 0.000 1.153 131 P CA 0.484 63.372 63.100 -0.354 0.000 0.777 131 P CB 0.380 31.875 31.700 -0.341 0.000 0.794 132 L N -1.082 120.023 121.223 -0.196 0.000 2.591 132 L HA 0.206 4.547 4.340 0.002 0.000 0.228 132 L C 1.267 177.967 176.870 -0.283 0.000 1.133 132 L CA -0.434 54.320 54.840 -0.144 0.000 0.880 132 L CB -0.545 41.512 42.059 -0.003 0.000 1.033 132 L HN -0.135 nan 8.230 nan 0.000 0.450 133 A N 0.574 123.255 122.820 -0.233 0.000 2.540 133 A HA 0.431 4.752 4.320 0.002 0.000 0.239 133 A C 0.767 178.190 177.584 -0.268 0.000 1.061 133 A CA 0.496 52.409 52.037 -0.207 0.000 0.758 133 A CB 0.057 18.962 19.000 -0.159 0.000 0.991 133 A HN 0.277 nan 8.150 nan 0.000 0.502 134 G N 0.227 108.874 108.800 -0.256 0.000 2.568 134 G HA2 0.445 4.406 3.960 0.002 0.000 0.293 134 G HA3 0.445 4.406 3.960 0.002 0.000 0.293 134 G C 0.938 175.749 174.900 -0.148 0.000 1.347 134 G CA -0.442 44.510 45.100 -0.247 0.000 1.039 134 G HN 0.641 nan 8.290 nan 0.000 0.523 135 I N -0.213 120.305 120.570 -0.086 0.000 2.151 135 I HA -0.236 3.935 4.170 0.002 0.000 0.243 135 I C 2.587 178.685 176.117 -0.032 0.000 1.080 135 I CA 1.243 62.551 61.300 0.014 0.000 1.339 135 I CB -0.262 37.757 38.000 0.031 0.000 1.039 135 I HN 0.380 nan 8.210 nan 0.000 0.409 136 I N 0.864 121.353 120.570 -0.136 0.000 2.142 136 I HA -0.186 3.985 4.170 0.002 0.000 0.240 136 I C -0.194 175.829 176.117 -0.157 0.000 1.078 136 I CA 1.469 62.618 61.300 -0.252 0.000 1.343 136 I CB -2.010 35.676 38.000 -0.523 0.000 1.046 136 I HN 0.193 nan 8.210 nan 0.000 0.405 137 P HA -0.154 nan 4.420 nan 0.000 0.216 137 P C 1.497 178.875 177.300 0.130 0.000 1.153 137 P CA 1.597 64.742 63.100 0.075 0.000 0.848 137 P CB -0.182 31.603 31.700 0.142 0.000 0.787 138 R N -0.456 120.009 120.500 -0.058 0.000 2.083 138 R HA -0.070 4.271 4.340 0.002 0.000 0.237 138 R C 2.531 178.740 176.300 -0.151 0.000 1.137 138 R CA 2.090 58.040 56.100 -0.251 0.000 0.951 138 R CB -1.386 28.526 30.300 -0.647 0.000 0.851 138 R HN 0.201 nan 8.270 nan 0.000 0.434 139 T N 1.679 116.231 114.554 -0.004 0.000 2.720 139 T HA -0.104 4.247 4.350 0.002 0.000 0.268 139 T C 1.899 176.676 174.700 0.128 0.000 1.037 139 T CA 1.101 63.291 62.100 0.150 0.000 1.144 139 T CB -0.150 68.810 68.868 0.153 0.000 0.864 139 T HN 0.124 nan 8.240 nan 0.000 0.444 140 L N -0.106 121.209 121.223 0.154 0.000 2.027 140 L HA -0.111 4.230 4.340 0.002 0.000 0.206 140 L C 2.565 179.670 176.870 0.391 0.000 1.074 140 L CA 1.648 56.634 54.840 0.242 0.000 0.745 140 L CB -0.564 41.666 42.059 0.285 0.000 0.898 140 L HN 0.344 nan 8.230 nan 0.000 0.433 141 H N -0.453 118.810 119.070 0.322 0.000 2.387 141 H HA -0.166 4.391 4.556 0.002 0.000 0.299 141 H C 2.313 177.772 175.328 0.218 0.000 1.090 141 H CA 1.486 57.730 56.048 0.327 0.000 1.332 141 H CB 0.273 30.118 29.762 0.138 0.000 1.386 141 H HN 0.197 nan 8.280 nan 0.000 0.516 142 Q N -0.021 119.886 119.800 0.178 0.000 2.230 142 Q HA -0.043 4.298 4.340 0.002 0.000 0.202 142 Q C 2.566 178.567 176.000 0.002 0.000 0.963 142 Q CA 0.864 56.721 55.803 0.091 0.000 0.866 142 Q CB 0.110 28.935 28.738 0.145 0.000 0.931 142 Q HN 0.610 nan 8.270 nan 0.000 0.452 143 I N -0.113 120.419 120.570 -0.063 0.000 2.226 143 I HA -0.262 3.909 4.170 0.002 0.000 0.245 143 I C 1.686 177.561 176.117 -0.403 0.000 1.100 143 I CA 1.183 62.312 61.300 -0.284 0.000 1.374 143 I CB -0.293 37.462 38.000 -0.407 0.000 1.057 143 I HN 0.059 nan 8.210 nan 0.000 0.413 144 F N 0.726 120.643 119.950 -0.054 0.000 2.259 144 F HA -0.125 4.403 4.527 0.001 0.000 0.298 144 F C 2.574 178.345 175.800 -0.047 0.000 1.088 144 F CA 0.932 58.942 58.000 0.017 0.000 1.358 144 F CB -0.421 38.620 39.000 0.069 0.000 1.040 144 F HN 0.011 nan 8.300 nan 0.000 0.505 145 E N 0.724 120.951 120.200 0.045 0.000 2.028 145 E HA -0.138 4.213 4.350 0.002 0.000 0.190 145 E C 2.143 178.737 176.600 -0.010 0.000 0.984 145 E CA 0.953 57.356 56.400 0.004 0.000 0.800 145 E CB -0.330 29.359 29.700 -0.018 0.000 0.758 145 E HN 0.400 nan 8.360 nan 0.000 0.448 146 K N 0.383 120.752 120.400 -0.052 0.000 2.097 146 K HA -0.044 4.277 4.320 0.002 0.000 0.206 146 K C 1.852 178.387 176.600 -0.108 0.000 1.049 146 K CA 0.762 57.006 56.287 -0.071 0.000 0.933 146 K CB -0.016 32.433 32.500 -0.086 0.000 0.717 146 K HN 0.113 nan 8.250 nan 0.000 0.442 147 L N 0.823 121.922 121.223 -0.207 0.000 2.741 147 L HA 0.046 4.387 4.340 0.002 0.000 0.237 147 L C 1.990 178.871 176.870 0.020 0.000 1.178 147 L CA -0.138 54.560 54.840 -0.235 0.000 0.973 147 L CB 0.123 41.715 42.059 -0.779 0.000 1.255 147 L HN 0.140 nan 8.230 nan 0.000 0.498 148 T N 1.143 115.739 114.554 0.070 0.000 2.665 148 T HA -0.190 4.161 4.350 0.002 0.000 0.268 148 T C 0.781 175.568 174.700 0.145 0.000 1.035 148 T CA 2.295 64.487 62.100 0.152 0.000 1.151 148 T CB 0.010 68.938 68.868 0.099 0.000 0.862 148 T HN 0.632 nan 8.240 nan 0.000 0.438 149 D N -0.221 120.236 120.400 0.094 0.000 3.118 149 D HA 0.106 4.747 4.640 0.002 0.000 0.352 149 D C 0.234 176.569 176.300 0.059 0.000 1.498 149 D CA -0.458 53.591 54.000 0.082 0.000 0.759 149 D CB -1.250 39.588 40.800 0.064 0.000 1.251 149 D HN 0.436 nan 8.370 nan 0.000 0.504 150 N N 0.857 119.591 118.700 0.055 0.000 2.322 150 N HA 0.151 4.892 4.740 0.002 0.000 0.194 150 N C 1.445 176.980 175.510 0.043 0.000 1.126 150 N CA 0.501 53.573 53.050 0.036 0.000 0.845 150 N CB 0.121 38.616 38.487 0.014 0.000 0.976 150 N HN 0.407 nan 8.380 nan 0.000 0.475 151 G N -0.649 108.189 108.800 0.063 0.000 2.143 151 G HA2 -0.230 3.731 3.960 0.002 0.000 0.249 151 G HA3 -0.230 3.731 3.960 0.002 0.000 0.249 151 G C -0.347 174.597 174.900 0.073 0.000 0.981 151 G CA 0.478 45.614 45.100 0.061 0.000 0.665 151 G HN 0.434 nan 8.290 nan 0.000 0.528 152 T N 0.928 115.541 114.554 0.098 0.000 2.853 152 T HA 0.512 4.863 4.350 0.002 0.000 0.317 152 T C 0.009 174.849 174.700 0.234 0.000 1.059 152 T CA -0.335 61.835 62.100 0.117 0.000 0.954 152 T CB 1.750 70.657 68.868 0.065 0.000 0.994 152 T HN 0.378 nan 8.240 nan 0.000 0.479 153 E N 3.149 123.458 120.200 0.182 0.000 2.392 153 E HA 0.481 4.832 4.350 0.002 0.000 0.264 153 E C -0.527 176.238 176.600 0.274 0.000 1.024 153 E CA -0.118 56.386 56.400 0.174 0.000 0.903 153 E CB 0.298 30.045 29.700 0.078 0.000 0.963 153 E HN 0.560 nan 8.360 nan 0.000 0.432 154 F N 0.180 120.154 119.950 0.041 0.000 2.713 154 F HA 0.668 5.196 4.527 0.001 0.000 0.311 154 F C -1.271 174.562 175.800 0.054 0.000 1.141 154 F CA -0.900 57.123 58.000 0.039 0.000 0.939 154 F CB 0.990 39.991 39.000 0.001 0.000 1.325 154 F HN 0.313 nan 8.300 nan 0.000 0.453 155 S N 0.944 116.734 115.700 0.150 0.000 2.540 155 S HA 0.836 5.307 4.470 0.002 0.000 0.275 155 S C -1.896 172.821 174.600 0.196 0.000 1.123 155 S CA -0.686 57.550 58.200 0.061 0.000 0.907 155 S CB 1.548 64.763 63.200 0.025 0.000 1.081 155 S HN 0.913 nan 8.310 nan 0.000 0.476 156 V N 2.732 122.734 119.914 0.147 0.000 2.495 156 V HA 0.588 4.709 4.120 0.002 0.000 0.298 156 V C -0.358 175.787 176.094 0.086 0.000 1.031 156 V CA -0.597 61.781 62.300 0.130 0.000 0.871 156 V CB 1.581 33.466 31.823 0.103 0.000 0.988 156 V HN 0.928 nan 8.190 nan 0.000 0.432 157 K N 3.201 123.651 120.400 0.083 0.000 2.345 157 K HA 0.781 5.102 4.320 0.002 0.000 0.255 157 K C -0.956 175.655 176.600 0.019 0.000 0.934 157 K CA -0.662 55.651 56.287 0.042 0.000 0.801 157 K CB 2.517 35.050 32.500 0.056 0.000 1.137 157 K HN 0.627 nan 8.250 nan 0.000 0.424 158 V N -1.327 118.568 119.914 -0.031 0.000 2.815 158 V HA 0.748 4.869 4.120 0.002 0.000 0.314 158 V C -0.512 175.424 176.094 -0.264 0.000 1.064 158 V CA -0.523 61.685 62.300 -0.153 0.000 0.952 158 V CB 1.960 33.689 31.823 -0.156 0.000 1.020 158 V HN 0.629 nan 8.190 nan 0.000 0.439 159 S N 3.032 118.479 115.700 -0.422 0.000 2.548 159 S HA 0.739 5.210 4.470 0.002 0.000 0.276 159 S C -1.296 173.026 174.600 -0.462 0.000 1.129 159 S CA -0.417 57.586 58.200 -0.329 0.000 0.931 159 S CB 1.619 64.721 63.200 -0.165 0.000 1.068 159 S HN 1.009 nan 8.310 nan 0.000 0.480 160 L N 4.169 125.213 121.223 -0.299 0.000 2.366 160 L HA 0.639 4.980 4.340 0.002 0.000 0.266 160 L C -1.440 175.414 176.870 -0.027 0.000 1.010 160 L CA -0.628 54.101 54.840 -0.185 0.000 0.879 160 L CB 0.803 42.791 42.059 -0.119 0.000 1.228 160 L HN 0.609 nan 8.230 nan 0.000 0.439 161 L N 4.407 125.633 121.223 0.006 0.000 2.287 161 L HA 0.600 4.941 4.340 0.002 0.000 0.287 161 L C -0.549 176.394 176.870 0.122 0.000 1.022 161 L CA 0.260 55.136 54.840 0.060 0.000 0.814 161 L CB 1.131 43.208 42.059 0.031 0.000 1.217 161 L HN 0.616 nan 8.230 nan 0.000 0.420 162 E N 5.518 125.833 120.200 0.192 0.000 2.227 162 E HA 0.543 4.894 4.350 0.002 0.000 0.268 162 E C -1.150 175.637 176.600 0.312 0.000 0.907 162 E CA -0.785 55.765 56.400 0.249 0.000 0.786 162 E CB 2.667 32.542 29.700 0.292 0.000 1.191 162 E HN 0.525 nan 8.360 nan 0.000 0.411 163 I N 1.987 122.735 120.570 0.296 0.000 2.474 163 I HA 0.377 4.549 4.170 0.002 0.000 0.294 163 I C -1.217 175.111 176.117 0.351 0.000 1.005 163 I CA -0.962 60.525 61.300 0.311 0.000 1.113 163 I CB 1.158 39.307 38.000 0.250 0.000 1.289 163 I HN 0.495 nan 8.210 nan 0.000 0.436 164 Y N 5.937 126.409 120.300 0.286 0.000 2.401 164 Y HA 0.261 4.812 4.550 0.002 0.000 0.330 164 Y C 0.264 176.296 175.900 0.219 0.000 1.071 164 Y CA -1.069 57.155 58.100 0.206 0.000 1.049 164 Y CB 1.184 39.784 38.460 0.233 0.000 1.239 164 Y HN 0.725 nan 8.280 nan 0.000 0.437 165 N N 3.914 122.349 118.700 -0.441 0.000 2.716 165 N HA -0.225 4.516 4.740 0.002 0.000 0.250 165 N C -0.382 175.124 175.510 -0.006 0.000 1.033 165 N CA 1.684 54.593 53.050 -0.235 0.000 0.727 165 N CB -0.554 37.828 38.487 -0.175 0.000 0.950 165 N HN 0.788 nan 8.380 nan 0.000 0.541 166 E N -2.255 117.957 120.200 0.020 0.000 2.791 166 E HA -0.251 4.100 4.350 0.002 0.000 0.271 166 E C -0.773 175.847 176.600 0.033 0.000 1.044 166 E CA 1.483 57.904 56.400 0.035 0.000 0.814 166 E CB -1.490 28.215 29.700 0.010 0.000 1.400 166 E HN 0.845 nan 8.360 nan 0.000 0.423 167 E N -0.360 119.889 120.200 0.082 0.000 2.227 167 E HA 0.617 4.968 4.350 0.002 0.000 0.268 167 E C 0.084 176.604 176.600 -0.133 0.000 0.907 167 E CA -0.830 55.543 56.400 -0.046 0.000 0.786 167 E CB 1.528 31.221 29.700 -0.010 0.000 1.191 167 E HN -0.021 nan 8.360 nan 0.000 0.411 168 L N 2.323 123.336 121.223 -0.349 0.000 2.317 168 L HA 0.562 4.903 4.340 0.002 0.000 0.281 168 L C -0.854 175.657 176.870 -0.599 0.000 1.024 168 L CA -0.624 54.052 54.840 -0.273 0.000 0.810 168 L CB 0.504 42.476 42.059 -0.144 0.000 1.240 168 L HN 0.421 nan 8.230 nan 0.000 0.427 169 F N 0.063 120.069 119.950 0.093 0.000 2.576 169 F HA 0.340 4.868 4.527 0.002 0.000 0.313 169 F C -0.147 175.686 175.800 0.056 0.000 1.078 169 F CA -0.854 57.191 58.000 0.076 0.000 0.921 169 F CB 1.840 40.903 39.000 0.105 0.000 1.232 169 F HN 0.333 nan 8.300 nan 0.000 0.459 170 D N 2.718 123.238 120.400 0.199 0.000 2.427 170 D HA 0.233 4.874 4.640 0.002 0.000 0.226 170 D C -0.004 176.357 176.300 0.101 0.000 1.076 170 D CA -0.135 53.928 54.000 0.105 0.000 0.849 170 D CB 1.153 41.986 40.800 0.053 0.000 1.052 170 D HN 0.361 nan 8.370 nan 0.000 0.515 171 L N 4.337 125.611 121.223 0.084 0.000 2.653 171 L HA 0.182 4.523 4.340 0.002 0.000 0.232 171 L C 1.031 177.909 176.870 0.013 0.000 1.169 171 L CA 0.379 55.251 54.840 0.053 0.000 0.951 171 L CB -0.253 41.852 42.059 0.077 0.000 1.181 171 L HN 0.561 nan 8.230 nan 0.000 0.460 172 L N -1.033 120.188 121.223 -0.003 0.000 3.184 172 L HA 0.221 4.562 4.340 0.002 0.000 0.283 172 L C 0.485 177.344 176.870 -0.018 0.000 1.218 172 L CA 0.046 54.871 54.840 -0.024 0.000 1.028 172 L CB 0.590 42.612 42.059 -0.063 0.000 1.400 172 L HN 0.232 nan 8.230 nan 0.000 0.591 173 N N 1.970 120.668 118.700 -0.004 0.000 2.457 173 N HA 0.212 4.953 4.740 0.002 0.000 0.250 173 N C -1.721 173.788 175.510 -0.003 0.000 0.982 173 N CA -1.435 51.615 53.050 -0.001 0.000 0.941 173 N CB 1.745 40.238 38.487 0.010 0.000 1.120 173 N HN -0.090 nan 8.380 nan 0.000 0.505 174 P HA 0.026 nan 4.420 nan 0.000 0.236 174 P C 0.582 177.878 177.300 -0.007 0.000 1.177 174 P CA 0.546 63.639 63.100 -0.011 0.000 0.773 174 P CB 0.540 32.232 31.700 -0.013 0.000 0.878 175 S N 0.189 115.888 115.700 -0.002 0.000 2.377 175 S HA -0.009 4.462 4.470 0.002 0.000 0.223 175 S C 1.375 175.976 174.600 0.003 0.000 1.030 175 S CA 0.700 58.900 58.200 -0.000 0.000 0.970 175 S CB -0.437 62.765 63.200 0.002 0.000 0.830 175 S HN 0.392 nan 8.310 nan 0.000 0.473 176 S N 2.187 117.892 115.700 0.009 0.000 2.693 176 S HA 0.504 4.975 4.470 0.002 0.000 0.276 176 S C -0.693 173.915 174.600 0.014 0.000 1.192 176 S CA -0.919 57.290 58.200 0.016 0.000 0.994 176 S CB 0.881 64.098 63.200 0.029 0.000 1.012 176 S HN 0.375 nan 8.310 nan 0.000 0.550 177 D N -0.887 119.524 120.400 0.018 0.000 2.442 177 D HA 0.259 4.900 4.640 0.002 0.000 0.254 177 D C 1.312 177.628 176.300 0.028 0.000 1.069 177 D CA -0.806 53.196 54.000 0.003 0.000 1.017 177 D CB 0.506 41.300 40.800 -0.009 0.000 1.172 177 D HN 0.596 nan 8.370 nan 0.000 0.561 178 V N -1.685 118.213 119.914 -0.027 0.000 3.488 178 V HA -0.029 4.092 4.120 0.002 0.000 0.273 178 V C 1.147 177.255 176.094 0.024 0.000 1.209 178 V CA 1.386 63.651 62.300 -0.058 0.000 1.179 178 V CB -1.519 30.135 31.823 -0.282 0.000 0.842 178 V HN 0.570 nan 8.190 nan 0.000 0.515 179 S N -1.120 114.633 115.700 0.088 0.000 2.540 179 S HA 0.263 4.734 4.470 0.002 0.000 0.218 179 S C 0.481 175.207 174.600 0.210 0.000 0.977 179 S CA -0.298 57.992 58.200 0.151 0.000 0.918 179 S CB -0.274 62.960 63.200 0.057 0.000 0.806 179 S HN 0.726 nan 8.310 nan 0.000 0.496 180 E N 2.463 122.779 120.200 0.194 0.000 2.046 180 E HA 0.286 4.637 4.350 0.002 0.000 0.279 180 E C -0.388 176.237 176.600 0.042 0.000 0.989 180 E CA -0.444 56.018 56.400 0.104 0.000 0.798 180 E CB 0.839 30.578 29.700 0.066 0.000 1.086 180 E HN 0.424 nan 8.360 nan 0.000 0.399 181 R N 2.739 123.187 120.500 -0.087 0.000 2.531 181 R HA 0.404 4.745 4.340 0.002 0.000 0.273 181 R C 0.073 176.254 176.300 -0.198 0.000 1.070 181 R CA -0.436 55.461 56.100 -0.338 0.000 1.112 181 R CB 0.764 30.867 30.300 -0.328 0.000 1.049 181 R HN 0.319 nan 8.270 nan 0.000 0.508 182 L N 1.350 122.434 121.223 -0.231 0.000 2.352 182 L HA 0.344 4.685 4.340 0.002 0.000 0.269 182 L C 0.227 177.016 176.870 -0.134 0.000 1.034 182 L CA -0.879 53.888 54.840 -0.121 0.000 0.806 182 L CB 1.296 43.303 42.059 -0.086 0.000 1.244 182 L HN 0.423 nan 8.230 nan 0.000 0.447 183 Q N 1.664 121.408 119.800 -0.093 0.000 2.245 183 Q HA 0.577 4.918 4.340 0.002 0.000 0.256 183 Q C -0.921 174.885 176.000 -0.324 0.000 0.942 183 Q CA -0.423 55.240 55.803 -0.232 0.000 0.896 183 Q CB 2.867 31.513 28.738 -0.154 0.000 1.272 183 Q HN 0.483 nan 8.270 nan 0.000 0.442 184 M N 2.562 121.824 119.600 -0.564 0.000 2.456 184 M HA 0.599 5.080 4.480 0.002 0.000 0.324 184 M C -1.881 173.990 176.300 -0.715 0.000 1.124 184 M CA -0.491 54.567 55.300 -0.403 0.000 0.959 184 M CB 1.104 33.577 32.600 -0.211 0.000 1.692 184 M HN 0.590 nan 8.290 nan 0.000 0.444 185 F N 0.824 120.769 119.950 -0.008 0.000 2.613 185 F HA 0.436 4.964 4.527 0.002 0.000 0.310 185 F C -0.266 175.532 175.800 -0.004 0.000 1.085 185 F CA -1.036 56.961 58.000 -0.005 0.000 0.945 185 F CB 1.234 40.230 39.000 -0.006 0.000 1.298 185 F HN 0.450 nan 8.300 nan 0.000 0.455 186 D N 0.839 121.346 120.400 0.180 0.000 2.399 186 D HA 0.003 4.644 4.640 0.002 0.000 0.241 186 D C -0.674 175.685 176.300 0.098 0.000 1.133 186 D CA 0.331 54.391 54.000 0.100 0.000 0.890 186 D CB 0.932 41.777 40.800 0.074 0.000 1.201 186 D HN 0.412 nan 8.370 nan 0.000 0.432 187 D N 1.373 121.808 120.400 0.058 0.000 2.339 187 D HA 0.130 4.771 4.640 0.002 0.000 0.241 187 D C -1.727 174.588 176.300 0.024 0.000 1.183 187 D CA -2.175 51.849 54.000 0.039 0.000 0.859 187 D CB 1.494 42.309 40.800 0.025 0.000 1.067 187 D HN -0.073 nan 8.370 nan 0.000 0.484 188 P HA -0.179 nan 4.420 nan 0.000 0.216 188 P C 1.244 178.547 177.300 0.005 0.000 1.154 188 P CA 1.333 64.438 63.100 0.008 0.000 0.865 188 P CB 0.265 31.963 31.700 -0.004 0.000 0.789 189 R N -0.336 120.165 120.500 0.002 0.000 2.096 189 R HA -0.136 4.205 4.340 0.002 0.000 0.240 189 R C 0.298 176.599 176.300 0.001 0.000 1.139 189 R CA 1.711 57.811 56.100 0.000 0.000 0.952 189 R CB -0.972 29.327 30.300 -0.001 0.000 0.854 189 R HN 0.466 nan 8.270 nan 0.000 0.436 190 N N -0.874 117.826 118.700 0.001 0.000 2.572 190 N HA 0.119 4.860 4.740 0.002 0.000 0.287 190 N C -0.530 174.980 175.510 -0.001 0.000 1.136 190 N CA -0.618 52.431 53.050 -0.002 0.000 0.900 190 N CB 1.456 39.939 38.487 -0.007 0.000 1.484 190 N HN -0.317 nan 8.380 nan 0.000 0.526 191 K N 0.886 121.287 120.400 0.002 0.000 2.520 191 K HA -0.146 4.175 4.320 0.002 0.000 0.197 191 K C 1.407 177.998 176.600 -0.014 0.000 1.043 191 K CA 0.520 56.810 56.287 0.005 0.000 0.944 191 K CB -0.040 32.468 32.500 0.013 0.000 0.770 191 K HN 0.687 nan 8.250 nan 0.000 0.480 192 R N 0.735 121.218 120.500 -0.028 0.000 2.115 192 R HA -0.058 4.283 4.340 0.002 0.000 0.230 192 R C 0.958 177.218 176.300 -0.066 0.000 1.111 192 R CA 1.160 57.223 56.100 -0.062 0.000 0.976 192 R CB 0.060 30.326 30.300 -0.056 0.000 0.870 192 R HN 0.151 nan 8.270 nan 0.000 0.445 193 G N -0.395 108.384 108.800 -0.034 0.000 2.753 193 G HA2 0.501 4.462 3.960 0.002 0.000 0.285 193 G HA3 0.501 4.462 3.960 0.002 0.000 0.285 193 G C -1.517 173.381 174.900 -0.003 0.000 1.344 193 G CA -0.493 44.593 45.100 -0.024 0.000 1.050 193 G HN 0.077 nan 8.290 nan 0.000 0.532 194 V N -0.553 119.366 119.914 0.008 0.000 3.087 194 V HA 0.568 4.689 4.120 0.002 0.000 0.306 194 V C -1.403 174.720 176.094 0.047 0.000 1.187 194 V CA -0.943 61.375 62.300 0.031 0.000 0.999 194 V CB 2.162 33.995 31.823 0.017 0.000 1.049 194 V HN 0.543 nan 8.190 nan 0.000 0.431 195 I N 5.484 126.109 120.570 0.092 0.000 2.378 195 I HA 0.462 4.634 4.170 0.002 0.000 0.291 195 I C -0.514 175.692 176.117 0.148 0.000 0.992 195 I CA -0.409 60.958 61.300 0.112 0.000 1.154 195 I CB 1.425 39.503 38.000 0.130 0.000 1.315 195 I HN 0.421 nan 8.210 nan 0.000 0.448 196 I N 6.210 126.836 120.570 0.094 0.000 2.307 196 I HA 0.191 4.362 4.170 0.002 0.000 0.287 196 I C 0.704 176.882 176.117 0.101 0.000 1.054 196 I CA -0.329 61.017 61.300 0.076 0.000 1.218 196 I CB 0.521 38.536 38.000 0.026 0.000 1.398 196 I HN 0.405 nan 8.210 nan 0.000 0.475 197 K N 5.460 125.968 120.400 0.180 0.000 2.402 197 K HA 0.306 4.627 4.320 0.002 0.000 0.285 197 K C 1.123 177.774 176.600 0.084 0.000 1.054 197 K CA 0.939 57.325 56.287 0.164 0.000 1.001 197 K CB 0.056 32.744 32.500 0.313 0.000 0.946 197 K HN 0.906 nan 8.250 nan 0.000 0.473 198 G N 3.248 112.079 108.800 0.051 0.000 2.175 198 G HA2 -0.247 3.715 3.960 0.002 0.000 0.244 198 G HA3 -0.247 3.715 3.960 0.002 0.000 0.244 198 G C -0.288 174.623 174.900 0.019 0.000 0.982 198 G CA 0.038 45.156 45.100 0.030 0.000 0.641 198 G HN 0.572 nan 8.290 nan 0.000 0.527 199 L N 2.294 123.527 121.223 0.018 0.000 2.369 199 L HA 0.539 4.880 4.340 0.002 0.000 0.279 199 L C 0.498 177.365 176.870 -0.004 0.000 1.108 199 L CA -0.760 54.083 54.840 0.005 0.000 0.852 199 L CB 0.334 42.395 42.059 0.003 0.000 1.169 199 L HN 0.177 nan 8.230 nan 0.000 0.452 200 E N 4.631 124.825 120.200 -0.010 0.000 2.398 200 E HA 0.153 4.504 4.350 0.002 0.000 0.263 200 E C -0.638 175.942 176.600 -0.034 0.000 1.046 200 E CA 0.135 56.525 56.400 -0.017 0.000 0.908 200 E CB 0.583 30.273 29.700 -0.016 0.000 0.963 200 E HN 0.558 nan 8.360 nan 0.000 0.431 201 E N 1.817 121.999 120.200 -0.030 0.000 2.220 201 E HA 0.297 4.648 4.350 0.002 0.000 0.256 201 E C -0.713 175.866 176.600 -0.034 0.000 0.881 201 E CA -0.675 55.702 56.400 -0.039 0.000 0.766 201 E CB 1.260 30.949 29.700 -0.019 0.000 1.187 201 E HN 0.179 nan 8.360 nan 0.000 0.419 202 I N 2.278 122.820 120.570 -0.047 0.000 2.342 202 I HA 0.090 4.261 4.170 0.002 0.000 0.291 202 I C 0.504 176.596 176.117 -0.042 0.000 1.010 202 I CA -0.081 61.199 61.300 -0.033 0.000 1.308 202 I CB 1.391 39.375 38.000 -0.028 0.000 1.400 202 I HN 0.331 nan 8.210 nan 0.000 0.488 203 T N 5.965 120.473 114.554 -0.076 0.000 2.851 203 T HA 0.319 4.670 4.350 0.002 0.000 0.298 203 T C 0.009 174.555 174.700 -0.257 0.000 0.977 203 T CA -0.332 61.657 62.100 -0.186 0.000 1.126 203 T CB 0.494 69.174 68.868 -0.314 0.000 0.916 203 T HN 0.237 nan 8.240 nan 0.000 0.529 204 V N 5.603 125.448 119.914 -0.115 0.000 2.318 204 V HA 0.172 4.293 4.120 0.002 0.000 0.271 204 V C 1.126 177.244 176.094 0.039 0.000 1.030 204 V CA -0.615 61.711 62.300 0.045 0.000 0.844 204 V CB 0.512 32.515 31.823 0.301 0.000 1.015 204 V HN 0.939 nan 8.190 nan 0.000 0.460 205 H N 3.863 123.007 119.070 0.125 0.000 2.470 205 H HA 0.056 4.613 4.556 0.002 0.000 0.289 205 H C 0.657 175.989 175.328 0.007 0.000 1.033 205 H CA 1.347 57.438 56.048 0.072 0.000 1.331 205 H CB 0.495 30.262 29.762 0.009 0.000 1.414 205 H HN 0.832 nan 8.280 nan 0.000 0.545 206 N N -0.813 117.808 118.700 -0.132 0.000 3.106 206 N HA 0.025 4.766 4.740 0.002 0.000 0.253 206 N C 0.367 175.265 175.510 -1.020 0.000 1.506 206 N CA -0.736 51.940 53.050 -0.624 0.000 0.876 206 N CB 0.896 39.244 38.487 -0.230 0.000 1.452 206 N HN -0.090 nan 8.380 nan 0.000 0.542 207 K N -1.520 118.280 120.400 -0.999 0.000 2.365 207 K HA 0.026 4.347 4.320 0.002 0.000 0.199 207 K C -0.416 176.224 176.600 0.067 0.000 1.045 207 K CA 1.118 57.160 56.287 -0.408 0.000 0.962 207 K CB -0.170 32.237 32.500 -0.155 0.000 0.759 207 K HN 0.398 nan 8.250 nan 0.000 0.469 208 D N 1.550 121.948 120.400 -0.003 0.000 2.336 208 D HA -0.003 4.638 4.640 0.002 0.000 0.229 208 D C 0.643 176.986 176.300 0.071 0.000 1.061 208 D CA 0.513 54.584 54.000 0.118 0.000 0.875 208 D CB 0.486 41.330 40.800 0.073 0.000 0.904 208 D HN 0.475 nan 8.370 nan 0.000 0.525 209 E N -0.376 119.834 120.200 0.017 0.000 2.465 209 E HA -0.014 4.337 4.350 0.002 0.000 0.209 209 E C 2.084 178.669 176.600 -0.025 0.000 0.951 209 E CA -0.019 56.390 56.400 0.015 0.000 0.997 209 E CB 0.890 30.621 29.700 0.051 0.000 1.025 209 E HN 0.079 nan 8.360 nan 0.000 0.500 210 V N 0.441 120.329 119.914 -0.042 0.000 2.407 210 V HA -0.264 3.857 4.120 0.002 0.000 0.248 210 V C 2.075 177.969 176.094 -0.334 0.000 1.055 210 V CA 1.590 63.825 62.300 -0.108 0.000 1.049 210 V CB -0.531 31.294 31.823 0.005 0.000 0.662 210 V HN 0.256 nan 8.190 nan 0.000 0.455 211 Y N 1.150 120.969 120.300 -0.801 0.000 2.181 211 Y HA -0.176 4.375 4.550 0.002 0.000 0.288 211 Y C 2.778 178.446 175.900 -0.386 0.000 1.146 211 Y CA 2.413 59.988 58.100 -0.874 0.000 1.164 211 Y CB -0.570 37.136 38.460 -1.257 0.000 0.982 211 Y HN 0.433 nan 8.280 nan 0.000 0.515 212 Q N -0.020 119.603 119.800 -0.295 0.000 2.061 212 Q HA -0.204 4.137 4.340 0.002 0.000 0.204 212 Q C 2.245 178.114 176.000 -0.219 0.000 0.984 212 Q CA 2.470 58.128 55.803 -0.241 0.000 0.846 212 Q CB -0.309 28.372 28.738 -0.095 0.000 0.902 212 Q HN 0.620 nan 8.270 nan 0.000 0.421 213 I N 0.408 120.889 120.570 -0.148 0.000 2.208 213 I HA -0.314 3.857 4.170 0.002 0.000 0.245 213 I C 2.052 178.120 176.117 -0.082 0.000 1.097 213 I CA 0.992 62.246 61.300 -0.077 0.000 1.363 213 I CB -0.287 37.710 38.000 -0.005 0.000 1.051 213 I HN 0.279 nan 8.210 nan 0.000 0.413 214 L N 0.138 121.273 121.223 -0.148 0.000 2.141 214 L HA -0.156 4.185 4.340 0.002 0.000 0.209 214 L C 2.413 179.159 176.870 -0.207 0.000 1.094 214 L CA 1.207 55.971 54.840 -0.127 0.000 0.763 214 L CB -0.600 41.351 42.059 -0.181 0.000 0.908 214 L HN 0.267 nan 8.230 nan 0.000 0.437 215 E N 0.506 120.492 120.200 -0.357 0.000 2.072 215 E HA -0.204 4.147 4.350 0.002 0.000 0.191 215 E C 2.173 178.673 176.600 -0.167 0.000 0.985 215 E CA 1.054 57.263 56.400 -0.319 0.000 0.801 215 E CB 0.069 29.526 29.700 -0.405 0.000 0.750 215 E HN 0.413 nan 8.360 nan 0.000 0.452 216 K N 0.048 120.367 120.400 -0.135 0.000 2.097 216 K HA -0.109 4.212 4.320 0.002 0.000 0.206 216 K C 2.218 178.784 176.600 -0.057 0.000 1.049 216 K CA 1.115 57.352 56.287 -0.082 0.000 0.933 216 K CB -0.267 32.194 32.500 -0.065 0.000 0.717 216 K HN 0.143 nan 8.250 nan 0.000 0.442 217 G N 1.277 110.052 108.800 -0.041 0.000 2.418 217 G HA2 -0.285 3.676 3.960 0.002 0.000 0.217 217 G HA3 -0.285 3.676 3.960 0.002 0.000 0.217 217 G C 1.636 176.529 174.900 -0.012 0.000 1.158 217 G CA 1.013 46.111 45.100 -0.003 0.000 0.771 217 G HN 0.358 nan 8.290 nan 0.000 0.545 218 A N 1.288 124.088 122.820 -0.034 0.000 1.883 218 A HA 0.190 4.511 4.320 0.002 0.000 0.217 218 A C 2.859 180.416 177.584 -0.044 0.000 1.186 218 A CA 2.558 54.575 52.037 -0.033 0.000 0.624 218 A CB -0.973 17.994 19.000 -0.055 0.000 0.822 218 A HN 0.860 nan 8.150 nan 0.000 0.444 219 A N -0.330 122.455 122.820 -0.059 0.000 1.883 219 A HA -0.212 4.109 4.320 0.002 0.000 0.217 219 A C 2.150 179.691 177.584 -0.072 0.000 1.186 219 A CA 2.192 54.193 52.037 -0.061 0.000 0.624 219 A CB -0.536 18.427 19.000 -0.060 0.000 0.822 219 A HN 0.556 nan 8.150 nan 0.000 0.444 220 K N -0.666 119.693 120.400 -0.069 0.000 2.152 220 K HA -0.141 4.180 4.320 0.002 0.000 0.206 220 K C 2.273 178.792 176.600 -0.136 0.000 1.048 220 K CA 1.449 57.684 56.287 -0.086 0.000 0.933 220 K CB -0.158 32.307 32.500 -0.059 0.000 0.721 220 K HN 0.422 nan 8.250 nan 0.000 0.447 221 R N -0.327 120.109 120.500 -0.107 0.000 2.148 221 R HA -0.072 4.269 4.340 0.002 0.000 0.227 221 R C 1.679 177.866 176.300 -0.189 0.000 1.103 221 R CA 1.641 57.659 56.100 -0.135 0.000 0.983 221 R CB -0.040 30.256 30.300 -0.007 0.000 0.874 221 R HN 0.210 nan 8.270 nan 0.000 0.451 222 T N -0.526 113.950 114.554 -0.130 0.000 2.777 222 T HA -0.134 4.217 4.350 0.002 0.000 0.266 222 T C 1.815 176.416 174.700 -0.165 0.000 1.040 222 T CA 1.842 63.872 62.100 -0.116 0.000 1.141 222 T CB -0.248 68.574 68.868 -0.076 0.000 0.868 222 T HN 0.533 nan 8.240 nan 0.000 0.444 223 T N 0.824 115.270 114.554 -0.179 0.000 2.867 223 T HA 0.101 4.452 4.350 0.002 0.000 0.268 223 T C 2.237 176.754 174.700 -0.305 0.000 1.057 223 T CA 1.097 63.082 62.100 -0.192 0.000 1.136 223 T CB -0.490 68.284 68.868 -0.156 0.000 0.874 223 T HN 0.286 nan 8.240 nan 0.000 0.466 224 A N 2.181 124.729 122.820 -0.454 0.000 1.865 224 A HA 0.267 4.588 4.320 0.002 0.000 0.217 224 A C 2.905 180.020 177.584 -0.782 0.000 1.191 224 A CA 2.177 53.728 52.037 -0.811 0.000 0.623 224 A CB -1.584 16.627 19.000 -1.314 0.000 0.826 224 A HN 0.850 nan 8.150 nan 0.000 0.444 225 A N -1.239 121.235 122.820 -0.576 0.000 1.986 225 A HA -0.127 4.194 4.320 0.002 0.000 0.220 225 A C 2.268 179.740 177.584 -0.187 0.000 1.171 225 A CA 2.402 54.287 52.037 -0.254 0.000 0.640 225 A CB -1.250 17.693 19.000 -0.095 0.000 0.811 225 A HN 0.458 nan 8.150 nan 0.000 0.451 226 T N -0.049 114.387 114.554 -0.197 0.000 2.777 226 T HA -0.038 4.314 4.350 0.002 0.000 0.266 226 T C 1.754 176.369 174.700 -0.142 0.000 1.040 226 T CA 1.123 63.141 62.100 -0.136 0.000 1.141 226 T CB -0.158 68.638 68.868 -0.121 0.000 0.868 226 T HN 0.217 nan 8.240 nan 0.000 0.444 227 L N -0.024 121.075 121.223 -0.207 0.000 2.095 227 L HA 0.279 4.620 4.340 0.002 0.000 0.204 227 L C 0.864 177.621 176.870 -0.189 0.000 1.080 227 L CA 1.411 56.136 54.840 -0.192 0.000 0.759 227 L CB -0.606 41.308 42.059 -0.242 0.000 0.914 227 L HN 0.356 nan 8.230 nan 0.000 0.439 228 M N 0.432 119.864 119.600 -0.280 0.000 2.294 228 M HA 0.256 4.737 4.480 0.002 0.000 0.335 228 M C -0.296 175.936 176.300 -0.113 0.000 1.079 228 M CA -0.642 54.492 55.300 -0.278 0.000 0.982 228 M CB 1.383 33.542 32.600 -0.736 0.000 1.651 228 M HN -0.044 nan 8.290 nan 0.000 0.437 229 N N 2.277 120.996 118.700 0.032 0.000 2.412 229 N HA 0.174 4.915 4.740 0.002 0.000 0.258 229 N C 0.509 176.112 175.510 0.155 0.000 1.236 229 N CA 0.508 53.613 53.050 0.092 0.000 0.882 229 N CB 0.543 39.096 38.487 0.110 0.000 1.066 229 N HN 0.958 nan 8.380 nan 0.000 0.465 230 A N 1.361 124.240 122.820 0.100 0.000 2.704 230 A HA -0.293 4.028 4.320 0.002 0.000 0.299 230 A C 1.157 178.826 177.584 0.141 0.000 1.507 230 A CA 1.053 53.148 52.037 0.096 0.000 0.776 230 A CB -2.472 16.571 19.000 0.072 0.000 1.027 230 A HN 0.820 nan 8.150 nan 0.000 0.475 231 Y N 1.465 121.761 120.300 -0.007 0.000 2.081 231 Y HA -0.293 4.258 4.550 0.002 0.000 0.280 231 Y C 2.616 178.525 175.900 0.016 0.000 1.163 231 Y CA 3.273 61.345 58.100 -0.047 0.000 1.135 231 Y CB -0.341 37.973 38.460 -0.243 0.000 0.970 231 Y HN 0.909 nan 8.280 nan 0.000 0.498 232 S N -1.078 114.657 115.700 0.059 0.000 2.419 232 S HA -0.179 4.292 4.470 0.002 0.000 0.233 232 S C 1.937 176.485 174.600 -0.087 0.000 1.016 232 S CA 1.187 59.377 58.200 -0.018 0.000 0.974 232 S CB -0.938 62.297 63.200 0.058 0.000 0.786 232 S HN 0.580 nan 8.310 nan 0.000 0.492 233 S N 0.499 116.159 115.700 -0.067 0.000 2.503 233 S HA 0.295 4.767 4.470 0.002 0.000 0.215 233 S C 1.633 176.150 174.600 -0.139 0.000 1.003 233 S CA -0.365 57.781 58.200 -0.090 0.000 0.910 233 S CB -0.119 63.047 63.200 -0.056 0.000 0.790 233 S HN 0.435 nan 8.310 nan 0.000 0.514 234 R N 1.768 122.191 120.500 -0.128 0.000 2.397 234 R HA 0.309 4.650 4.340 0.002 0.000 0.241 234 R C 0.131 176.262 176.300 -0.282 0.000 0.914 234 R CA 0.346 56.343 56.100 -0.173 0.000 1.071 234 R CB 0.740 31.000 30.300 -0.067 0.000 1.116 234 R HN 0.567 nan 8.270 nan 0.000 0.524 235 S N -0.718 114.789 115.700 -0.321 0.000 2.638 235 S HA 0.386 4.857 4.470 0.002 0.000 0.298 235 S C -0.589 173.796 174.600 -0.359 0.000 1.111 235 S CA -0.864 57.134 58.200 -0.336 0.000 1.027 235 S CB 1.427 64.281 63.200 -0.577 0.000 1.064 235 S HN 0.104 nan 8.310 nan 0.000 0.525 236 H N 1.354 120.415 119.070 -0.016 0.000 2.481 236 H HA 0.532 5.089 4.556 0.002 0.000 0.333 236 H C -0.391 174.975 175.328 0.064 0.000 1.066 236 H CA -0.445 55.624 56.048 0.036 0.000 1.209 236 H CB 1.622 31.426 29.762 0.069 0.000 1.445 236 H HN 0.820 nan 8.280 nan 0.000 0.488 237 S N 2.082 117.888 115.700 0.176 0.000 2.449 237 S HA 0.443 4.914 4.470 0.002 0.000 0.310 237 S C -0.276 174.417 174.600 0.154 0.000 1.096 237 S CA -0.817 57.478 58.200 0.159 0.000 1.095 237 S CB 1.473 64.758 63.200 0.141 0.000 1.007 237 S HN 0.264 nan 8.310 nan 0.000 0.474 238 V N 4.683 124.678 119.914 0.136 0.000 2.284 238 V HA 0.378 4.499 4.120 0.002 0.000 0.274 238 V C -0.888 175.273 176.094 0.111 0.000 1.023 238 V CA -0.593 61.767 62.300 0.101 0.000 0.808 238 V CB 0.049 31.907 31.823 0.058 0.000 1.035 238 V HN 0.904 nan 8.190 nan 0.000 0.445 239 F N 3.987 123.945 119.950 0.012 0.000 2.421 239 F HA 0.560 5.088 4.527 0.002 0.000 0.358 239 F C 0.635 176.434 175.800 -0.001 0.000 1.115 239 F CA 0.128 58.135 58.000 0.012 0.000 1.160 239 F CB 0.976 39.984 39.000 0.013 0.000 1.123 239 F HN 0.393 nan 8.300 nan 0.000 0.508 240 S N 5.078 120.743 115.700 -0.058 0.000 2.472 240 S HA 0.626 5.097 4.470 0.002 0.000 0.303 240 S C -1.006 173.612 174.600 0.029 0.000 1.099 240 S CA -0.763 57.454 58.200 0.028 0.000 1.077 240 S CB 1.829 65.010 63.200 -0.032 0.000 1.031 240 S HN 0.585 nan 8.310 nan 0.000 0.487 241 V N 3.882 123.867 119.914 0.118 0.000 2.409 241 V HA 0.583 4.704 4.120 0.002 0.000 0.290 241 V C -0.699 175.420 176.094 0.042 0.000 1.017 241 V CA -0.067 62.300 62.300 0.112 0.000 0.841 241 V CB 1.379 33.320 31.823 0.197 0.000 1.003 241 V HN 0.872 nan 8.190 nan 0.000 0.426 242 T N 8.534 123.100 114.554 0.020 0.000 2.795 242 T HA 0.619 4.970 4.350 0.002 0.000 0.282 242 T C -0.214 174.477 174.700 -0.015 0.000 0.980 242 T CA -0.064 62.020 62.100 -0.027 0.000 1.012 242 T CB 0.936 69.785 68.868 -0.031 0.000 0.936 242 T HN 0.593 nan 8.240 nan 0.000 0.457 243 I N 3.523 124.047 120.570 -0.076 0.000 2.390 243 I HA 0.277 4.448 4.170 0.002 0.000 0.283 243 I C -0.404 175.672 176.117 -0.070 0.000 1.016 243 I CA -0.847 60.441 61.300 -0.020 0.000 1.151 243 I CB 0.808 38.781 38.000 -0.046 0.000 1.293 243 I HN 0.611 nan 8.210 nan 0.000 0.458 244 H N 6.746 125.850 119.070 0.057 0.000 2.723 244 H HA 0.491 5.048 4.556 0.002 0.000 0.294 244 H C -0.367 175.013 175.328 0.087 0.000 1.079 244 H CA 0.195 56.272 56.048 0.048 0.000 1.411 244 H CB 0.781 30.564 29.762 0.034 0.000 1.439 244 H HN 0.452 nan 8.280 nan 0.000 0.474 245 M N 2.780 122.462 119.600 0.137 0.000 2.528 245 M HA 0.385 4.866 4.480 0.002 0.000 0.321 245 M C -0.472 175.887 176.300 0.098 0.000 1.153 245 M CA -0.658 54.720 55.300 0.130 0.000 0.951 245 M CB 2.243 34.882 32.600 0.065 0.000 1.705 245 M HN 0.397 nan 8.290 nan 0.000 0.451 246 K N 2.993 123.453 120.400 0.101 0.000 2.601 246 K HA 0.345 4.666 4.320 0.002 0.000 0.249 246 K C -1.648 174.990 176.600 0.063 0.000 0.966 246 K CA -0.379 55.950 56.287 0.069 0.000 0.827 246 K CB 1.746 34.283 32.500 0.063 0.000 1.178 246 K HN 0.838 nan 8.250 nan 0.000 0.437 247 E N 2.265 122.492 120.200 0.045 0.000 2.238 247 E HA 0.399 4.750 4.350 0.002 0.000 0.267 247 E C -1.129 175.488 176.600 0.029 0.000 0.887 247 E CA -0.986 55.438 56.400 0.040 0.000 0.769 247 E CB 2.010 31.730 29.700 0.033 0.000 1.187 247 E HN 0.248 nan 8.360 nan 0.000 0.416 248 T N 2.215 116.785 114.554 0.028 0.000 2.779 248 T HA 0.292 4.643 4.350 0.002 0.000 0.280 248 T C 0.230 174.941 174.700 0.018 0.000 0.987 248 T CA -0.650 61.463 62.100 0.021 0.000 0.966 248 T CB 1.273 70.154 68.868 0.021 0.000 0.933 248 T HN 0.654 nan 8.240 nan 0.000 0.442 249 T N 0.693 115.256 114.554 0.014 0.000 2.701 249 T HA 0.268 4.619 4.350 0.002 0.000 0.303 249 T C 1.471 176.178 174.700 0.012 0.000 1.030 249 T CA -0.696 61.411 62.100 0.012 0.000 1.010 249 T CB 0.330 69.204 68.868 0.009 0.000 1.007 249 T HN 0.541 nan 8.240 nan 0.000 0.532 250 I N -0.218 120.359 120.570 0.010 0.000 2.916 250 I HA -0.064 4.107 4.170 0.002 0.000 0.267 250 I C 0.881 177.003 176.117 0.008 0.000 1.263 250 I CA 1.196 62.502 61.300 0.010 0.000 1.471 250 I CB -0.133 37.873 38.000 0.009 0.000 1.089 250 I HN 0.561 nan 8.210 nan 0.000 0.468 251 D N 0.595 121.000 120.400 0.008 0.000 2.339 251 D HA 0.169 4.810 4.640 0.002 0.000 0.217 251 D C 1.543 177.847 176.300 0.007 0.000 1.050 251 D CA 0.964 54.968 54.000 0.007 0.000 0.856 251 D CB 0.597 41.400 40.800 0.006 0.000 0.922 251 D HN 0.474 nan 8.370 nan 0.000 0.518 252 G N 1.276 110.081 108.800 0.008 0.000 2.199 252 G HA2 -0.298 3.663 3.960 0.002 0.000 0.254 252 G HA3 -0.298 3.663 3.960 0.002 0.000 0.254 252 G C 0.345 175.251 174.900 0.009 0.000 0.982 252 G CA 0.224 45.329 45.100 0.009 0.000 0.632 252 G HN 0.422 nan 8.290 nan 0.000 0.529 253 E N 0.986 121.190 120.200 0.008 0.000 2.383 253 E HA 0.396 4.747 4.350 0.002 0.000 0.264 253 E C -0.133 176.473 176.600 0.010 0.000 1.050 253 E CA -0.175 56.229 56.400 0.007 0.000 0.896 253 E CB 0.306 30.009 29.700 0.006 0.000 0.982 253 E HN 0.503 nan 8.360 nan 0.000 0.424 254 E N 3.571 123.777 120.200 0.010 0.000 2.151 254 E HA 0.305 4.656 4.350 0.002 0.000 0.275 254 E C -0.815 175.792 176.600 0.011 0.000 0.936 254 E CA -0.514 55.894 56.400 0.013 0.000 0.777 254 E CB 1.404 31.113 29.700 0.015 0.000 1.108 254 E HN 0.391 nan 8.360 nan 0.000 0.401 255 L N 3.281 124.512 121.223 0.013 0.000 2.287 255 L HA 0.439 4.780 4.340 0.002 0.000 0.287 255 L C -0.201 176.677 176.870 0.013 0.000 1.022 255 L CA -1.191 53.654 54.840 0.008 0.000 0.814 255 L CB 1.065 43.127 42.059 0.004 0.000 1.217 255 L HN 0.314 nan 8.230 nan 0.000 0.420 256 V N 0.610 120.529 119.914 0.009 0.000 2.417 256 V HA 0.579 4.700 4.120 0.002 0.000 0.291 256 V C -0.366 175.726 176.094 -0.003 0.000 1.024 256 V CA -0.716 61.595 62.300 0.018 0.000 0.861 256 V CB 1.430 33.272 31.823 0.031 0.000 0.985 256 V HN 0.715 nan 8.190 nan 0.000 0.436 257 K N 5.074 125.470 120.400 -0.005 0.000 2.259 257 K HA 0.748 5.070 4.320 0.002 0.000 0.252 257 K C -1.241 175.322 176.600 -0.061 0.000 0.936 257 K CA -0.684 55.577 56.287 -0.044 0.000 0.810 257 K CB 2.680 35.153 32.500 -0.046 0.000 1.143 257 K HN 0.738 nan 8.250 nan 0.000 0.427 258 I N 1.731 122.236 120.570 -0.108 0.000 2.439 258 I HA 0.297 4.468 4.170 0.002 0.000 0.283 258 I C -0.074 175.950 176.117 -0.155 0.000 1.023 258 I CA -0.711 60.479 61.300 -0.183 0.000 1.100 258 I CB 1.996 39.869 38.000 -0.211 0.000 1.238 258 I HN 0.649 nan 8.210 nan 0.000 0.445 259 G N 5.181 113.897 108.800 -0.140 0.000 2.416 259 G HA2 0.554 4.516 3.960 0.002 0.000 0.324 259 G HA3 0.554 4.516 3.960 0.002 0.000 0.324 259 G C -1.155 173.695 174.900 -0.083 0.000 1.194 259 G CA -0.514 44.535 45.100 -0.085 0.000 0.922 259 G HN 0.510 nan 8.290 nan 0.000 0.467 260 K N 1.771 122.140 120.400 -0.052 0.000 2.345 260 K HA 0.600 4.921 4.320 0.002 0.000 0.255 260 K C -1.581 175.013 176.600 -0.011 0.000 0.934 260 K CA -0.858 55.406 56.287 -0.038 0.000 0.801 260 K CB 1.909 34.383 32.500 -0.044 0.000 1.137 260 K HN 0.334 nan 8.250 nan 0.000 0.424 261 L N 3.873 125.099 121.223 0.005 0.000 2.349 261 L HA 0.465 4.806 4.340 0.002 0.000 0.278 261 L C -1.651 175.235 176.870 0.027 0.000 0.996 261 L CA -0.188 54.661 54.840 0.014 0.000 0.825 261 L CB 1.339 43.414 42.059 0.026 0.000 1.243 261 L HN 0.627 nan 8.230 nan 0.000 0.412 262 N N 5.663 124.355 118.700 -0.013 0.000 2.408 262 N HA 0.613 5.354 4.740 0.002 0.000 0.280 262 N C -1.313 174.164 175.510 -0.056 0.000 1.002 262 N CA -0.379 52.655 53.050 -0.027 0.000 0.907 262 N CB 1.485 39.920 38.487 -0.087 0.000 1.161 262 N HN 0.521 nan 8.380 nan 0.000 0.488 263 L N 2.689 123.923 121.223 0.017 0.000 2.324 263 L HA 0.464 4.805 4.340 0.002 0.000 0.274 263 L C -0.895 175.981 176.870 0.012 0.000 1.012 263 L CA -0.975 53.864 54.840 -0.001 0.000 0.859 263 L CB 0.984 43.061 42.059 0.030 0.000 1.224 263 L HN 0.250 nan 8.230 nan 0.000 0.429 264 V N 1.145 121.015 119.914 -0.073 0.000 2.350 264 V HA 0.216 4.337 4.120 0.002 0.000 0.276 264 V C -0.109 176.052 176.094 0.111 0.000 1.028 264 V CA -0.494 61.807 62.300 0.002 0.000 0.860 264 V CB 1.637 33.392 31.823 -0.113 0.000 0.990 264 V HN 0.569 nan 8.190 nan 0.000 0.453 265 D N 5.521 125.997 120.400 0.127 0.000 2.479 265 D HA 0.323 4.964 4.640 0.002 0.000 0.218 265 D C 0.119 176.503 176.300 0.140 0.000 1.131 265 D CA -0.192 53.876 54.000 0.113 0.000 0.916 265 D CB 0.665 41.509 40.800 0.073 0.000 1.022 265 D HN 0.409 nan 8.370 nan 0.000 0.515 266 L N 1.579 122.919 121.223 0.196 0.000 2.479 266 L HA 0.242 4.583 4.340 0.002 0.000 0.270 266 L C 1.205 178.061 176.870 -0.025 0.000 1.236 266 L CA -0.618 54.370 54.840 0.245 0.000 0.823 266 L CB 0.337 42.561 42.059 0.274 0.000 1.098 266 L HN 0.341 nan 8.230 nan 0.000 0.500 267 A N 0.959 123.633 122.820 -0.245 0.000 2.407 267 A HA 0.447 4.769 4.320 0.002 0.000 0.248 267 A C 0.612 178.038 177.584 -0.263 0.000 1.082 267 A CA 0.059 51.857 52.037 -0.398 0.000 0.785 267 A CB 0.074 18.660 19.000 -0.690 0.000 1.020 267 A HN 0.811 nan 8.150 nan 0.000 0.489 268 G N 0.322 108.985 108.800 -0.230 0.000 2.368 268 G HA2 0.275 4.236 3.960 0.002 0.000 0.233 268 G HA3 0.275 4.236 3.960 0.002 0.000 0.233 268 G C 0.987 175.722 174.900 -0.274 0.000 1.267 268 G CA 0.380 45.341 45.100 -0.232 0.000 0.873 268 G HN 1.520 nan 8.290 nan 0.000 0.539 269 S N 0.238 115.714 115.700 -0.373 0.000 2.593 269 S HA 0.039 4.510 4.470 0.002 0.000 0.217 269 S C 0.835 175.322 174.600 -0.188 0.000 0.966 269 S CA 0.198 58.168 58.200 -0.382 0.000 0.914 269 S CB -0.018 62.759 63.200 -0.705 0.000 0.776 269 S HN 0.790 nan 8.310 nan 0.000 0.523 270 E N 3.077 123.190 120.200 -0.145 0.000 2.324 270 E HA 0.279 4.630 4.350 0.002 0.000 0.271 270 E C -0.131 176.434 176.600 -0.057 0.000 1.028 270 E CA -0.144 56.205 56.400 -0.084 0.000 0.890 270 E CB 0.048 29.705 29.700 -0.073 0.000 1.004 270 E HN 0.800 nan 8.360 nan 0.000 0.431 288 I N -1.711 118.842 120.570 -0.029 0.000 2.750 288 I HA 0.648 4.820 4.170 0.002 0.000 0.308 288 I C -0.539 175.554 176.117 -0.040 0.000 1.016 288 I CA -0.811 60.474 61.300 -0.026 0.000 1.098 288 I CB 2.174 40.168 38.000 -0.010 0.000 1.279 288 I HN 0.405 nan 8.210 nan 0.000 0.454 289 N N 2.462 121.148 118.700 -0.024 0.000 2.707 289 N HA 0.117 4.858 4.740 0.002 0.000 0.235 289 N C 0.674 176.204 175.510 0.033 0.000 1.028 289 N CA -0.408 52.636 53.050 -0.009 0.000 0.906 289 N CB 0.839 39.326 38.487 -0.001 0.000 1.131 289 N HN 0.684 nan 8.380 nan 0.000 0.509 290 Q N 1.047 120.859 119.800 0.020 0.000 2.152 290 Q HA -0.122 4.219 4.340 0.002 0.000 0.206 290 Q C 1.208 177.228 176.000 0.034 0.000 0.985 290 Q CA 1.836 57.654 55.803 0.024 0.000 0.863 290 Q CB -0.025 28.720 28.738 0.013 0.000 0.904 290 Q HN 0.533 nan 8.270 nan 0.000 0.422 291 S N -0.467 115.262 115.700 0.048 0.000 2.371 291 S HA -0.066 4.405 4.470 0.002 0.000 0.224 291 S C 1.572 176.175 174.600 0.005 0.000 1.029 291 S CA 0.846 59.037 58.200 -0.014 0.000 0.978 291 S CB -0.338 62.778 63.200 -0.139 0.000 0.833 291 S HN 0.374 nan 8.310 nan 0.000 0.466 292 L N 1.621 122.927 121.223 0.138 0.000 1.994 292 L HA -0.026 4.315 4.340 0.002 0.000 0.208 292 L C 1.982 178.919 176.870 0.111 0.000 1.071 292 L CA 1.524 56.462 54.840 0.163 0.000 0.745 292 L CB -0.833 41.330 42.059 0.174 0.000 0.892 292 L HN 0.190 nan 8.230 nan 0.000 0.431 293 L N -0.709 120.563 121.223 0.081 0.000 2.043 293 L HA -0.244 4.097 4.340 0.002 0.000 0.212 293 L C 2.493 179.395 176.870 0.053 0.000 1.075 293 L CA 2.315 57.195 54.840 0.066 0.000 0.752 293 L CB -1.510 40.575 42.059 0.043 0.000 0.891 293 L HN 0.343 nan 8.230 nan 0.000 0.432 294 T N -0.781 113.793 114.554 0.035 0.000 2.821 294 T HA -0.156 4.195 4.350 0.002 0.000 0.267 294 T C 1.840 176.544 174.700 0.006 0.000 1.046 294 T CA 1.095 63.202 62.100 0.011 0.000 1.139 294 T CB -0.294 68.578 68.868 0.006 0.000 0.871 294 T HN 0.185 nan 8.240 nan 0.000 0.454 295 L N 1.742 122.983 121.223 0.029 0.000 2.012 295 L HA 0.043 4.384 4.340 0.002 0.000 0.210 295 L C 2.518 179.413 176.870 0.042 0.000 1.073 295 L CA 2.117 56.975 54.840 0.030 0.000 0.748 295 L CB -1.203 40.892 42.059 0.059 0.000 0.891 295 L HN 0.271 nan 8.230 nan 0.000 0.431 296 G N -0.933 107.943 108.800 0.127 0.000 2.418 296 G HA2 -0.268 3.693 3.960 0.002 0.000 0.217 296 G HA3 -0.268 3.693 3.960 0.002 0.000 0.217 296 G C 1.745 176.629 174.900 -0.026 0.000 1.158 296 G CA 0.826 46.000 45.100 0.123 0.000 0.771 296 G HN 0.417 nan 8.290 nan 0.000 0.545 297 R N -0.406 120.082 120.500 -0.019 0.000 2.115 297 R HA 0.072 4.413 4.340 0.002 0.000 0.230 297 R C 2.593 178.821 176.300 -0.120 0.000 1.111 297 R CA 0.681 56.746 56.100 -0.059 0.000 0.976 297 R CB -0.330 29.947 30.300 -0.038 0.000 0.870 297 R HN 0.285 nan 8.270 nan 0.000 0.445 298 V N 1.062 120.893 119.914 -0.137 0.000 2.358 298 V HA -0.203 3.918 4.120 0.002 0.000 0.246 298 V C 2.128 178.106 176.094 -0.194 0.000 1.047 298 V CA 1.616 63.785 62.300 -0.218 0.000 1.035 298 V CB -0.268 31.440 31.823 -0.192 0.000 0.658 298 V HN 0.274 nan 8.190 nan 0.000 0.452 299 I N -0.191 120.273 120.570 -0.177 0.000 2.286 299 I HA -0.234 3.937 4.170 0.002 0.000 0.248 299 I C 2.502 178.499 176.117 -0.200 0.000 1.115 299 I CA 1.725 62.898 61.300 -0.213 0.000 1.392 299 I CB -0.587 37.214 38.000 -0.333 0.000 1.065 299 I HN 0.321 nan 8.210 nan 0.000 0.418 300 T N 0.755 115.200 114.554 -0.182 0.000 2.708 300 T HA -0.152 4.199 4.350 0.002 0.000 0.266 300 T C 2.047 176.675 174.700 -0.120 0.000 1.037 300 T CA 1.514 63.529 62.100 -0.142 0.000 1.146 300 T CB -0.271 68.534 68.868 -0.105 0.000 0.865 300 T HN 0.482 nan 8.240 nan 0.000 0.435 301 A N 0.794 123.534 122.820 -0.133 0.000 1.972 301 A HA 0.016 4.337 4.320 0.002 0.000 0.219 301 A C 2.147 179.656 177.584 -0.124 0.000 1.169 301 A CA 1.079 53.037 52.037 -0.131 0.000 0.635 301 A CB -0.582 18.306 19.000 -0.187 0.000 0.810 301 A HN 0.323 nan 8.150 nan 0.000 0.446 302 L N -0.695 120.447 121.223 -0.135 0.000 2.023 302 L HA -0.059 4.282 4.340 0.002 0.000 0.205 302 L C 2.632 179.452 176.870 -0.084 0.000 1.073 302 L CA 1.389 56.169 54.840 -0.100 0.000 0.745 302 L CB -0.922 41.082 42.059 -0.091 0.000 0.900 302 L HN 0.192 nan 8.230 nan 0.000 0.435 303 V N -0.340 119.514 119.914 -0.101 0.000 2.287 303 V HA -0.283 3.838 4.120 0.002 0.000 0.248 303 V C 2.111 178.161 176.094 -0.073 0.000 1.053 303 V CA 1.719 63.963 62.300 -0.094 0.000 1.027 303 V CB -0.561 31.191 31.823 -0.118 0.000 0.646 303 V HN 0.493 nan 8.190 nan 0.000 0.447 304 E N -0.677 119.481 120.200 -0.071 0.000 2.502 304 E HA 0.041 4.392 4.350 0.002 0.000 0.194 304 E C 0.657 177.231 176.600 -0.044 0.000 1.062 304 E CA -0.162 56.206 56.400 -0.053 0.000 0.867 304 E CB 0.006 29.676 29.700 -0.050 0.000 0.888 304 E HN 0.464 nan 8.360 nan 0.000 0.510 305 R N 0.151 120.623 120.500 -0.048 0.000 3.758 305 R HA -0.129 4.212 4.340 0.002 0.000 0.299 305 R C -0.395 175.887 176.300 -0.029 0.000 1.182 305 R CA 0.656 56.735 56.100 -0.036 0.000 0.809 305 R CB -2.669 27.614 30.300 -0.027 0.000 1.249 305 R HN 0.061 nan 8.270 nan 0.000 0.497 306 T N 1.088 115.620 114.554 -0.036 0.000 2.940 306 T HA 0.069 4.420 4.350 0.002 0.000 0.309 306 T C -0.972 173.720 174.700 -0.014 0.000 1.056 306 T CA -0.951 61.136 62.100 -0.021 0.000 1.137 306 T CB 0.964 69.818 68.868 -0.023 0.000 0.976 306 T HN 0.025 nan 8.240 nan 0.000 0.547 307 P HA -0.098 nan 4.420 nan 0.000 0.215 307 P C 0.216 177.547 177.300 0.051 0.000 1.153 307 P CA 1.168 64.286 63.100 0.031 0.000 0.853 307 P CB 0.064 31.788 31.700 0.040 0.000 0.788 308 H N -0.545 118.501 119.070 -0.040 0.000 2.562 308 H HA 0.393 4.950 4.556 0.002 0.000 0.314 308 H C -1.041 174.220 175.328 -0.113 0.000 1.079 308 H CA -0.633 55.382 56.048 -0.055 0.000 1.349 308 H CB 0.378 30.114 29.762 -0.043 0.000 1.432 308 H HN -0.312 nan 8.280 nan 0.000 0.479 309 V N 8.682 128.139 119.914 -0.762 0.000 2.378 309 V HA 0.249 4.370 4.120 0.002 0.000 0.288 309 V C -1.859 173.621 176.094 -1.024 0.000 1.016 309 V CA -1.588 60.224 62.300 -0.813 0.000 0.840 309 V CB 1.808 33.088 31.823 -0.904 0.000 0.994 309 V HN 0.880 nan 8.190 nan 0.000 0.431 310 P HA 0.015 nan 4.420 nan 0.000 0.262 310 P C 0.446 177.625 177.300 -0.203 0.000 1.647 310 P CA 0.060 62.952 63.100 -0.346 0.000 0.865 310 P CB -0.125 31.498 31.700 -0.129 0.000 1.834 311 Y N 1.259 121.489 120.300 -0.116 0.000 2.151 311 Y HA -0.185 4.366 4.550 0.002 0.000 0.284 311 Y C 2.436 178.322 175.900 -0.023 0.000 1.166 311 Y CA 1.513 59.580 58.100 -0.056 0.000 1.163 311 Y CB -0.985 37.448 38.460 -0.046 0.000 0.974 311 Y HN 0.108 nan 8.280 nan 0.000 0.511 312 R N 0.385 120.976 120.500 0.153 0.000 2.339 312 R HA -0.066 4.275 4.340 0.002 0.000 0.199 312 R C 1.146 177.484 176.300 0.064 0.000 1.018 312 R CA 0.586 56.745 56.100 0.099 0.000 1.036 312 R CB -0.274 30.085 30.300 0.099 0.000 0.899 312 R HN 0.498 nan 8.270 nan 0.000 0.473 313 E N 0.929 121.161 120.200 0.052 0.000 2.512 313 E HA -0.021 4.330 4.350 0.002 0.000 0.195 313 E C -0.147 176.468 176.600 0.024 0.000 1.083 313 E CA 0.151 56.572 56.400 0.036 0.000 0.873 313 E CB 0.312 30.030 29.700 0.031 0.000 0.897 313 E HN 0.208 nan 8.360 nan 0.000 0.514 314 S N -1.508 114.208 115.700 0.026 0.000 2.578 314 S HA 0.239 4.710 4.470 0.002 0.000 0.272 314 S C 0.280 174.886 174.600 0.010 0.000 1.145 314 S CA -1.016 57.191 58.200 0.013 0.000 0.835 314 S CB 1.455 64.659 63.200 0.005 0.000 1.104 314 S HN -0.222 nan 8.310 nan 0.000 0.458 315 K N 0.471 120.870 120.400 -0.002 0.000 2.057 315 K HA 0.038 4.359 4.320 0.002 0.000 0.206 315 K C 1.888 178.485 176.600 -0.004 0.000 1.050 315 K CA 1.248 57.531 56.287 -0.006 0.000 0.935 315 K CB -1.039 31.457 32.500 -0.007 0.000 0.715 315 K HN 0.550 nan 8.250 nan 0.000 0.439 316 L N 1.877 123.081 121.223 -0.031 0.000 1.970 316 L HA -0.207 4.134 4.340 0.002 0.000 0.212 316 L C 2.320 179.203 176.870 0.021 0.000 1.071 316 L CA 2.677 57.488 54.840 -0.048 0.000 0.751 316 L CB -1.325 40.606 42.059 -0.213 0.000 0.889 316 L HN 0.433 nan 8.230 nan 0.000 0.432 317 T N -3.448 111.130 114.554 0.040 0.000 2.962 317 T HA -0.162 4.189 4.350 0.002 0.000 0.270 317 T C 2.034 176.804 174.700 0.116 0.000 1.088 317 T CA 1.200 63.369 62.100 0.115 0.000 1.127 317 T CB -0.411 68.541 68.868 0.140 0.000 0.883 317 T HN 0.345 nan 8.240 nan 0.000 0.493 318 R N 0.319 120.859 120.500 0.067 0.000 2.062 318 R HA 0.285 4.626 4.340 0.002 0.000 0.226 318 R C 2.501 178.802 176.300 0.001 0.000 1.125 318 R CA 1.187 57.308 56.100 0.035 0.000 0.966 318 R CB -0.370 29.945 30.300 0.026 0.000 0.861 318 R HN 0.397 nan 8.270 nan 0.000 0.433 319 I N 0.630 121.206 120.570 0.010 0.000 2.226 319 I HA -0.248 3.923 4.170 0.002 0.000 0.245 319 I C 1.272 177.391 176.117 0.004 0.000 1.100 319 I CA 1.302 62.605 61.300 0.005 0.000 1.374 319 I CB 0.045 38.053 38.000 0.012 0.000 1.057 319 I HN 0.147 nan 8.210 nan 0.000 0.413 320 L N 0.963 122.205 121.223 0.033 0.000 2.928 320 L HA 0.093 4.434 4.340 0.002 0.000 0.246 320 L C 2.055 178.952 176.870 0.045 0.000 1.239 320 L CA -0.128 54.746 54.840 0.056 0.000 1.035 320 L CB -0.234 41.914 42.059 0.147 0.000 1.360 320 L HN 0.316 nan 8.230 nan 0.000 0.529 321 Q N -0.533 119.226 119.800 -0.068 0.000 2.170 321 Q HA -0.262 4.079 4.340 0.002 0.000 0.203 321 Q C 1.231 177.089 176.000 -0.237 0.000 0.976 321 Q CA 1.975 57.611 55.803 -0.277 0.000 0.858 321 Q CB -0.253 28.021 28.738 -0.772 0.000 0.907 321 Q HN 0.312 nan 8.270 nan 0.000 0.433 322 D N 0.472 120.789 120.400 -0.139 0.000 2.350 322 D HA -0.036 4.605 4.640 0.002 0.000 0.216 322 D C 0.962 177.262 176.300 0.001 0.000 0.968 322 D CA 0.884 54.837 54.000 -0.078 0.000 0.894 322 D CB 0.045 40.813 40.800 -0.053 0.000 0.909 322 D HN 0.270 nan 8.370 nan 0.000 0.520 323 S N -0.965 114.766 115.700 0.051 0.000 2.558 323 S HA 0.180 4.651 4.470 0.002 0.000 0.217 323 S C 0.666 175.375 174.600 0.181 0.000 0.975 323 S CA -0.060 58.218 58.200 0.130 0.000 0.912 323 S CB 0.422 63.730 63.200 0.180 0.000 0.776 323 S HN 0.231 nan 8.310 nan 0.000 0.526 324 L N 1.569 122.884 121.223 0.153 0.000 2.445 324 L HA 0.489 4.830 4.340 0.002 0.000 0.252 324 L C 0.809 177.786 176.870 0.178 0.000 1.105 324 L CA -0.563 54.381 54.840 0.173 0.000 0.943 324 L CB 0.641 42.846 42.059 0.243 0.000 1.277 324 L HN 0.262 nan 8.230 nan 0.000 0.465 325 G N 1.261 110.124 108.800 0.105 0.000 2.182 325 G HA2 -0.187 3.774 3.960 0.002 0.000 0.248 325 G HA3 -0.187 3.774 3.960 0.002 0.000 0.248 325 G C 0.329 175.272 174.900 0.072 0.000 1.042 325 G CA 0.134 45.286 45.100 0.087 0.000 0.775 325 G HN 0.778 nan 8.290 nan 0.000 0.501 326 G N -1.106 107.720 108.800 0.044 0.000 3.247 326 G HA2 0.608 4.569 3.960 0.002 0.000 0.163 326 G HA3 0.608 4.569 3.960 0.002 0.000 0.163 326 G C 0.645 175.558 174.900 0.020 0.000 1.206 326 G CA -0.313 44.794 45.100 0.010 0.000 0.918 326 G HN 0.311 nan 8.290 nan 0.000 0.625 327 R N -0.282 120.228 120.500 0.017 0.000 2.546 327 R HA 0.255 4.596 4.340 0.002 0.000 0.320 327 R C -0.293 176.040 176.300 0.055 0.000 1.021 327 R CA 0.016 56.138 56.100 0.036 0.000 1.088 327 R CB 0.705 31.024 30.300 0.032 0.000 1.278 327 R HN 0.270 nan 8.270 nan 0.000 0.557 328 T N 1.006 115.586 114.554 0.044 0.000 2.829 328 T HA 0.218 4.569 4.350 0.002 0.000 0.282 328 T C -0.084 174.642 174.700 0.042 0.000 0.990 328 T CA -0.538 61.591 62.100 0.049 0.000 1.028 328 T CB 2.017 70.906 68.868 0.035 0.000 0.951 328 T HN 0.100 nan 8.240 nan 0.000 0.460 329 R N 2.248 122.765 120.500 0.029 0.000 2.370 329 R HA 0.277 4.618 4.340 0.002 0.000 0.309 329 R C -0.761 175.553 176.300 0.024 0.000 1.059 329 R CA 0.214 56.313 56.100 -0.001 0.000 0.981 329 R CB 0.115 30.386 30.300 -0.049 0.000 0.972 329 R HN 0.582 nan 8.270 nan 0.000 0.437 330 T N 2.318 116.900 114.554 0.047 0.000 2.863 330 T HA 0.350 4.701 4.350 0.002 0.000 0.285 330 T C -0.997 173.766 174.700 0.106 0.000 1.009 330 T CA -0.457 61.701 62.100 0.096 0.000 0.989 330 T CB 1.898 70.866 68.868 0.167 0.000 1.004 330 T HN 0.446 nan 8.240 nan 0.000 0.455 331 S N 1.776 117.557 115.700 0.135 0.000 2.542 331 S HA 0.736 5.207 4.470 0.002 0.000 0.293 331 S C -0.965 173.775 174.600 0.233 0.000 1.089 331 S CA -0.651 57.633 58.200 0.140 0.000 0.961 331 S CB 0.835 64.089 63.200 0.089 0.000 1.062 331 S HN 0.544 nan 8.310 nan 0.000 0.483 332 I N 3.046 123.742 120.570 0.209 0.000 2.466 332 I HA 0.469 4.640 4.170 0.002 0.000 0.289 332 I C -1.036 175.189 176.117 0.179 0.000 1.026 332 I CA -0.505 60.944 61.300 0.247 0.000 1.078 332 I CB 1.717 39.823 38.000 0.176 0.000 1.249 332 I HN 0.459 nan 8.210 nan 0.000 0.429 333 I N 5.746 126.429 120.570 0.188 0.000 2.328 333 I HA 0.427 4.598 4.170 0.002 0.000 0.287 333 I C 0.293 176.489 176.117 0.132 0.000 1.012 333 I CA -0.427 60.956 61.300 0.139 0.000 1.195 333 I CB 1.538 39.613 38.000 0.125 0.000 1.350 333 I HN 0.581 nan 8.210 nan 0.000 0.464 334 A N 5.066 127.924 122.820 0.063 0.000 2.269 334 A HA 0.581 4.902 4.320 0.002 0.000 0.302 334 A C 0.354 177.944 177.584 0.010 0.000 1.266 334 A CA -0.417 51.658 52.037 0.064 0.000 0.894 334 A CB 0.133 19.118 19.000 -0.025 0.000 1.147 334 A HN 0.706 nan 8.150 nan 0.000 0.537 335 T N 0.980 115.554 114.554 0.033 0.000 2.837 335 T HA 0.693 5.044 4.350 0.002 0.000 0.285 335 T C 0.037 174.718 174.700 -0.032 0.000 0.984 335 T CA -0.417 61.682 62.100 -0.002 0.000 1.049 335 T CB 0.621 69.493 68.868 0.005 0.000 0.947 335 T HN 0.910 nan 8.240 nan 0.000 0.472 336 I N -1.259 119.280 120.570 -0.051 0.000 3.174 336 I HA 0.808 4.979 4.170 0.002 0.000 0.313 336 I C -0.449 175.615 176.117 -0.089 0.000 1.155 336 I CA -1.244 60.017 61.300 -0.065 0.000 0.977 336 I CB 2.253 40.214 38.000 -0.066 0.000 1.248 336 I HN 0.663 nan 8.210 nan 0.000 0.453 337 S N 1.972 117.616 115.700 -0.094 0.000 2.565 337 S HA 0.618 5.089 4.470 0.002 0.000 0.290 337 S C -1.925 172.578 174.600 -0.161 0.000 1.150 337 S CA -1.559 56.562 58.200 -0.131 0.000 1.058 337 S CB 1.455 64.596 63.200 -0.098 0.000 1.032 337 S HN 0.689 nan 8.310 nan 0.000 0.510 338 P HA 0.239 nan 4.420 nan 0.000 0.257 338 P C 0.101 177.269 177.300 -0.220 0.000 1.241 338 P CA 0.030 62.926 63.100 -0.341 0.000 0.816 338 P CB -0.015 31.259 31.700 -0.710 0.000 1.150 339 A N 1.106 123.847 122.820 -0.130 0.000 2.440 339 A HA 0.301 4.622 4.320 0.002 0.000 0.251 339 A C 1.689 179.260 177.584 -0.021 0.000 1.089 339 A CA 0.236 52.294 52.037 0.035 0.000 0.779 339 A CB 0.197 19.235 19.000 0.063 0.000 1.022 339 A HN 0.210 nan 8.150 nan 0.000 0.492 340 S N 2.394 118.051 115.700 -0.072 0.000 2.423 340 S HA -0.185 4.286 4.470 0.002 0.000 0.231 340 S C 1.562 176.168 174.600 0.010 0.000 1.014 340 S CA 1.353 59.529 58.200 -0.041 0.000 0.965 340 S CB -0.704 62.467 63.200 -0.048 0.000 0.785 340 S HN 1.171 nan 8.310 nan 0.000 0.495 341 L N 0.469 121.699 121.223 0.012 0.000 2.610 341 L HA 0.295 4.636 4.340 0.002 0.000 0.232 341 L C 0.804 177.681 176.870 0.012 0.000 1.149 341 L CA 0.898 55.752 54.840 0.022 0.000 0.872 341 L CB -0.546 41.529 42.059 0.027 0.000 0.992 341 L HN 0.181 nan 8.230 nan 0.000 0.447 342 N N -0.700 118.002 118.700 0.002 0.000 2.204 342 N HA 0.064 4.805 4.740 0.002 0.000 0.219 342 N C 1.511 177.020 175.510 -0.001 0.000 1.151 342 N CA -0.183 52.863 53.050 -0.007 0.000 0.867 342 N CB 0.290 38.763 38.487 -0.023 0.000 1.043 342 N HN 0.248 nan 8.380 nan 0.000 0.516 343 L N 1.846 123.075 121.223 0.011 0.000 1.991 343 L HA -0.279 4.062 4.340 0.002 0.000 0.221 343 L C 2.129 179.015 176.870 0.026 0.000 1.079 343 L CA 2.167 57.021 54.840 0.023 0.000 0.778 343 L CB -0.568 41.512 42.059 0.035 0.000 0.893 343 L HN 0.347 nan 8.230 nan 0.000 0.437 344 E N -0.639 119.576 120.200 0.025 0.000 2.058 344 E HA -0.256 4.095 4.350 0.002 0.000 0.194 344 E C 1.941 178.554 176.600 0.022 0.000 0.997 344 E CA 1.583 57.999 56.400 0.028 0.000 0.801 344 E CB -0.004 29.711 29.700 0.024 0.000 0.746 344 E HN 0.481 nan 8.360 nan 0.000 0.450 345 E N -0.190 120.014 120.200 0.008 0.000 2.204 345 E HA -0.109 4.242 4.350 0.002 0.000 0.194 345 E C 2.119 178.718 176.600 -0.001 0.000 0.989 345 E CA 1.137 57.536 56.400 -0.001 0.000 0.824 345 E CB -0.182 29.505 29.700 -0.021 0.000 0.756 345 E HN 0.300 nan 8.360 nan 0.000 0.477 346 T N 1.579 116.132 114.554 -0.002 0.000 2.821 346 T HA -0.036 4.315 4.350 0.002 0.000 0.267 346 T C 2.061 176.759 174.700 -0.002 0.000 1.046 346 T CA 0.584 62.679 62.100 -0.008 0.000 1.139 346 T CB -0.074 68.789 68.868 -0.008 0.000 0.871 346 T HN 0.100 nan 8.240 nan 0.000 0.454 347 L N 0.594 121.831 121.223 0.023 0.000 2.093 347 L HA -0.064 4.278 4.340 0.002 0.000 0.208 347 L C 2.823 179.708 176.870 0.024 0.000 1.085 347 L CA 0.882 55.745 54.840 0.039 0.000 0.755 347 L CB -0.517 41.592 42.059 0.082 0.000 0.904 347 L HN 0.225 nan 8.230 nan 0.000 0.435 348 S N -0.848 114.877 115.700 0.041 0.000 2.368 348 S HA -0.161 4.310 4.470 0.002 0.000 0.224 348 S C 2.022 176.676 174.600 0.090 0.000 1.029 348 S CA 1.725 59.967 58.200 0.070 0.000 0.988 348 S CB -0.197 63.043 63.200 0.066 0.000 0.838 348 S HN 0.413 nan 8.310 nan 0.000 0.462 349 T N 2.635 117.233 114.554 0.074 0.000 2.674 349 T HA -0.027 4.324 4.350 0.002 0.000 0.265 349 T C 1.677 176.407 174.700 0.051 0.000 1.039 349 T CA 0.997 63.171 62.100 0.123 0.000 1.150 349 T CB -0.367 68.558 68.868 0.095 0.000 0.864 349 T HN 0.101 nan 8.240 nan 0.000 0.427 350 L N 1.051 122.227 121.223 -0.077 0.000 2.083 350 L HA -0.013 4.328 4.340 0.002 0.000 0.209 350 L C 2.509 179.235 176.870 -0.241 0.000 1.083 350 L CA 1.585 56.294 54.840 -0.218 0.000 0.752 350 L CB -1.028 40.698 42.059 -0.555 0.000 0.899 350 L HN 0.183 nan 8.230 nan 0.000 0.433 351 E N -1.386 118.695 120.200 -0.198 0.000 2.072 351 E HA -0.264 4.087 4.350 0.002 0.000 0.191 351 E C 2.239 178.900 176.600 0.103 0.000 0.985 351 E CA 1.223 57.616 56.400 -0.012 0.000 0.801 351 E CB -0.354 29.389 29.700 0.072 0.000 0.750 351 E HN 0.483 nan 8.360 nan 0.000 0.452 352 Y N 0.193 120.463 120.300 -0.050 0.000 2.133 352 Y HA -0.112 4.439 4.550 0.002 0.000 0.287 352 Y C 2.100 177.915 175.900 -0.141 0.000 1.134 352 Y CA 1.980 60.005 58.100 -0.126 0.000 1.133 352 Y CB -0.687 37.633 38.460 -0.234 0.000 0.987 352 Y HN 0.100 nan 8.280 nan 0.000 0.502 353 A N -0.731 122.196 122.820 0.178 0.000 1.902 353 A HA -0.275 4.046 4.320 0.002 0.000 0.217 353 A C 2.040 179.794 177.584 0.284 0.000 1.181 353 A CA 2.070 54.221 52.037 0.190 0.000 0.623 353 A CB -1.354 17.763 19.000 0.195 0.000 0.818 353 A HN 0.730 nan 8.150 nan 0.000 0.443 354 H N -0.396 118.811 119.070 0.229 0.000 2.319 354 H HA -0.118 4.440 4.556 0.002 0.000 0.299 354 H C 2.228 177.517 175.328 -0.066 0.000 1.092 354 H CA 2.136 58.170 56.048 -0.023 0.000 1.302 354 H CB -0.164 29.547 29.762 -0.085 0.000 1.373 354 H HN 0.445 nan 8.280 nan 0.000 0.497 355 R N -0.046 120.440 120.500 -0.023 0.000 2.105 355 R HA -0.128 4.213 4.340 0.002 0.000 0.239 355 R C 2.242 178.418 176.300 -0.206 0.000 1.135 355 R CA 1.237 57.258 56.100 -0.132 0.000 0.967 355 R CB -0.443 29.773 30.300 -0.141 0.000 0.861 355 R HN 0.426 nan 8.270 nan 0.000 0.442 356 A N 1.063 123.752 122.820 -0.219 0.000 2.121 356 A HA -0.103 4.218 4.320 0.002 0.000 0.218 356 A C 1.696 179.199 177.584 -0.136 0.000 1.154 356 A CA 1.002 52.916 52.037 -0.205 0.000 0.679 356 A CB -0.252 18.620 19.000 -0.214 0.000 0.795 356 A HN 0.282 nan 8.150 nan 0.000 0.458 357 K N 0.276 120.585 120.400 -0.151 0.000 2.103 357 K HA -0.176 4.145 4.320 0.002 0.000 0.207 357 K C 1.138 177.661 176.600 -0.128 0.000 1.048 357 K CA 1.635 57.838 56.287 -0.140 0.000 0.930 357 K CB -0.469 31.881 32.500 -0.251 0.000 0.716 357 K HN 0.678 nan 8.250 nan 0.000 0.444 358 N N 0.798 119.407 118.700 -0.151 0.000 2.609 358 N HA -0.025 4.716 4.740 0.002 0.000 0.190 358 N C 0.223 175.682 175.510 -0.085 0.000 1.157 358 N CA -0.079 52.902 53.050 -0.115 0.000 0.918 358 N CB -0.091 38.325 38.487 -0.119 0.000 0.978 358 N HN 0.148 nan 8.380 nan 0.000 0.448 359 I N 1.601 122.123 120.570 -0.080 0.000 2.529 359 I HA 0.035 4.206 4.170 0.002 0.000 0.284 359 I C -0.296 175.802 176.117 -0.031 0.000 1.082 359 I CA -0.406 60.861 61.300 -0.054 0.000 1.406 359 I CB 0.703 38.672 38.000 -0.051 0.000 1.405 359 I HN -0.007 nan 8.210 nan 0.000 0.548 360 L N 8.098 129.309 121.223 -0.019 0.000 2.313 360 L HA 0.463 4.804 4.340 0.002 0.000 0.283 360 L C -0.586 176.289 176.870 0.007 0.000 1.013 360 L CA 0.022 54.856 54.840 -0.009 0.000 0.816 360 L CB 0.881 42.932 42.059 -0.012 0.000 1.236 360 L HN 0.555 nan 8.230 nan 0.000 0.419 361 N N 4.164 122.870 118.700 0.010 0.000 2.432 361 N HA 0.534 5.275 4.740 0.002 0.000 0.292 361 N C -1.044 174.475 175.510 0.016 0.000 1.193 361 N CA -0.920 52.142 53.050 0.020 0.000 0.878 361 N CB 1.406 39.909 38.487 0.026 0.000 1.252 361 N HN 0.515 nan 8.380 nan 0.000 0.520 362 K N 0.000 120.415 120.400 0.024 0.000 2.780 362 K HA 0.000 4.321 4.320 0.002 0.000 0.191 362 K CA 0.000 56.304 56.287 0.029 0.000 0.838 362 K CB 0.000 32.520 32.500 0.033 0.000 1.064 362 K HN 0.000 nan 8.250 nan 0.000 0.543