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_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 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 -0.009 0.000 1.280 18 N CA 0.000 53.038 53.050 -0.020 0.000 0.885 18 N CB 0.000 38.476 38.487 -0.019 0.000 1.341 19 I N 3.070 123.638 120.570 -0.003 0.000 2.587 19 I HA 0.017 4.187 4.170 0.000 0.000 0.284 19 I C -0.039 176.095 176.117 0.027 0.000 1.134 19 I CA 0.499 61.811 61.300 0.020 0.000 1.410 19 I CB 0.641 38.656 38.000 0.025 0.000 1.392 19 I HN 0.288 nan 8.210 nan 0.000 0.545 20 Q N 5.535 125.362 119.800 0.045 0.000 2.288 20 Q HA 0.386 4.727 4.340 0.000 0.000 0.258 20 Q C -0.911 175.146 176.000 0.096 0.000 0.957 20 Q CA -0.360 55.480 55.803 0.062 0.000 0.919 20 Q CB 2.043 30.812 28.738 0.053 0.000 1.185 20 Q HN 0.420 nan 8.270 nan 0.000 0.408 21 V N 3.576 123.566 119.914 0.127 0.000 2.487 21 V HA 0.461 4.581 4.120 0.000 0.000 0.298 21 V C -0.304 175.898 176.094 0.181 0.000 1.028 21 V CA -0.746 61.654 62.300 0.166 0.000 0.860 21 V CB 1.731 33.694 31.823 0.235 0.000 0.991 21 V HN 0.616 nan 8.190 nan 0.000 0.427 22 V N 3.856 123.834 119.914 0.106 0.000 2.769 22 V HA 0.856 4.976 4.120 0.000 0.000 0.312 22 V C -0.743 175.315 176.094 -0.061 0.000 1.061 22 V CA -0.627 61.718 62.300 0.075 0.000 0.931 22 V CB 2.166 34.113 31.823 0.205 0.000 1.010 22 V HN 0.474 nan 8.190 nan 0.000 0.433 23 V N 4.458 124.275 119.914 -0.162 0.000 2.513 23 V HA 0.664 4.784 4.120 0.000 0.000 0.299 23 V C 0.019 176.125 176.094 0.019 0.000 1.035 23 V CA -0.625 61.540 62.300 -0.225 0.000 0.889 23 V CB 1.714 33.218 31.823 -0.532 0.000 0.988 23 V HN 1.059 nan 8.190 nan 0.000 0.440 24 R N 3.364 123.878 120.500 0.023 0.000 2.473 24 R HA 0.496 4.836 4.340 0.000 0.000 0.303 24 R C -1.089 175.217 176.300 0.010 0.000 1.002 24 R CA -0.346 55.804 56.100 0.083 0.000 0.884 24 R CB 1.237 31.577 30.300 0.067 0.000 1.173 24 R HN 0.795 nan 8.270 nan 0.000 0.464 25 C N 5.527 124.829 119.300 0.003 0.000 2.435 25 C HA 0.496 4.956 4.460 0.000 0.000 0.375 25 C C 0.506 175.454 174.990 -0.069 0.000 1.281 25 C CA -0.579 58.407 59.018 -0.052 0.000 1.963 25 C CB 0.020 27.722 27.740 -0.064 0.000 2.490 25 C HN 0.989 nan 8.230 nan 0.000 0.557 26 R N 7.104 127.535 120.500 -0.116 0.000 2.532 26 R HA 0.738 5.078 4.340 0.000 0.000 0.272 26 R C -2.647 173.534 176.300 -0.197 0.000 1.032 26 R CA -1.078 54.931 56.100 -0.151 0.000 1.089 26 R CB 0.496 30.692 30.300 -0.173 0.000 1.098 26 R HN 0.538 nan 8.270 nan 0.000 0.526 27 P HA 0.088 nan 4.420 nan 0.000 0.278 27 P C -0.801 176.410 177.300 -0.148 0.000 1.258 27 P CA -0.467 62.535 63.100 -0.164 0.000 0.811 27 P CB 0.533 32.186 31.700 -0.078 0.000 1.063 28 F N 1.164 121.080 119.950 -0.055 0.000 2.563 28 F HA -0.005 4.522 4.527 0.000 0.000 0.363 28 F C 1.719 177.482 175.800 -0.061 0.000 1.123 28 F CA 0.121 58.087 58.000 -0.056 0.000 1.307 28 F CB 0.136 39.109 39.000 -0.045 0.000 1.115 28 F HN 0.386 nan 8.300 nan 0.000 0.592 29 N N 2.079 120.876 118.700 0.161 0.000 2.405 29 N HA 0.189 4.929 4.740 0.000 0.000 0.269 29 N C 0.596 176.134 175.510 0.047 0.000 1.249 29 N CA -0.715 52.369 53.050 0.057 0.000 0.974 29 N CB 0.312 38.813 38.487 0.023 0.000 1.204 29 N HN 0.530 nan 8.380 nan 0.000 0.565 30 L N -0.467 120.766 121.223 0.017 0.000 2.042 30 L HA -0.046 4.294 4.340 0.000 0.000 0.210 30 L C 2.139 179.004 176.870 -0.008 0.000 1.076 30 L CA 2.158 57.000 54.840 0.004 0.000 0.749 30 L CB -1.225 40.835 42.059 0.002 0.000 0.893 30 L HN 0.781 nan 8.230 nan 0.000 0.432 31 A N -0.968 121.849 122.820 -0.005 0.000 1.978 31 A HA -0.233 4.088 4.320 0.000 0.000 0.220 31 A C 2.155 179.717 177.584 -0.036 0.000 1.170 31 A CA 1.960 53.988 52.037 -0.015 0.000 0.636 31 A CB -0.563 18.433 19.000 -0.006 0.000 0.810 31 A HN 0.650 nan 8.150 nan 0.000 0.448 32 E N -1.057 119.123 120.200 -0.034 0.000 2.230 32 E HA -0.049 4.301 4.350 0.000 0.000 0.192 32 E C 2.224 178.692 176.600 -0.220 0.000 0.987 32 E CA 0.136 56.466 56.400 -0.116 0.000 0.841 32 E CB 0.014 29.702 29.700 -0.020 0.000 0.783 32 E HN 0.347 nan 8.360 nan 0.000 0.481 33 R N 1.492 121.916 120.500 -0.127 0.000 2.062 33 R HA -0.110 4.230 4.340 0.000 0.000 0.231 33 R C 2.245 178.483 176.300 -0.104 0.000 1.136 33 R CA 1.370 57.397 56.100 -0.121 0.000 0.948 33 R CB -0.561 29.712 30.300 -0.045 0.000 0.845 33 R HN 0.239 nan 8.270 nan 0.000 0.430 34 K N 0.377 120.734 120.400 -0.070 0.000 2.283 34 K HA 0.044 4.365 4.320 0.000 0.000 0.202 34 K C 1.499 178.060 176.600 -0.064 0.000 1.048 34 K CA 1.523 57.777 56.287 -0.054 0.000 0.948 34 K CB -0.003 32.476 32.500 -0.036 0.000 0.742 34 K HN 0.038 nan 8.250 nan 0.000 0.458 35 A N 1.760 124.527 122.820 -0.089 0.000 2.307 35 A HA 0.106 4.427 4.320 0.000 0.000 0.218 35 A C 0.396 177.908 177.584 -0.120 0.000 1.228 35 A CA 0.222 52.206 52.037 -0.089 0.000 0.857 35 A CB -0.320 18.627 19.000 -0.088 0.000 0.897 35 A HN 0.494 nan 8.150 nan 0.000 0.495 36 S N -1.571 114.042 115.700 -0.146 0.000 3.310 36 S HA -0.027 4.443 4.470 0.000 0.000 0.381 36 S C 0.221 174.685 174.600 -0.227 0.000 0.908 36 S CA 0.138 58.239 58.200 -0.165 0.000 1.333 36 S CB -2.393 60.756 63.200 -0.085 0.000 0.931 36 S HN 1.951 nan 8.310 nan 0.000 0.570 37 A N 2.469 125.012 122.820 -0.462 0.000 2.316 37 A HA 0.668 4.988 4.320 0.000 0.000 0.284 37 A C 0.280 177.556 177.584 -0.512 0.000 1.115 37 A CA -0.314 51.355 52.037 -0.614 0.000 0.812 37 A CB 0.145 18.547 19.000 -0.997 0.000 1.064 37 A HN 1.410 nan 8.150 nan 0.000 0.489 38 H N 0.234 119.224 119.070 -0.133 0.000 2.488 38 H HA 0.619 5.175 4.556 0.000 0.000 0.322 38 H C 0.050 175.549 175.328 0.284 0.000 1.078 38 H CA -0.098 55.978 56.048 0.048 0.000 1.260 38 H CB 1.076 30.859 29.762 0.035 0.000 1.425 38 H HN 0.402 nan 8.280 nan 0.000 0.471 39 S N 2.869 118.849 115.700 0.466 0.000 2.548 39 S HA 0.122 4.593 4.470 0.000 0.000 0.277 39 S C 1.086 175.836 174.600 0.250 0.000 1.315 39 S CA -0.662 57.763 58.200 0.374 0.000 1.050 39 S CB -0.194 63.136 63.200 0.216 0.000 0.918 39 S HN 0.776 nan 8.310 nan 0.000 0.497 40 I N 2.666 123.338 120.570 0.171 0.000 3.928 40 I HA 0.461 4.631 4.170 0.000 0.000 0.335 40 I C -0.549 175.621 176.117 0.088 0.000 1.325 40 I CA -0.360 61.031 61.300 0.152 0.000 1.107 40 I CB 0.351 38.437 38.000 0.143 0.000 1.014 40 I HN 0.224 nan 8.210 nan 0.000 0.400 41 V N 1.455 121.399 119.914 0.051 0.000 2.628 41 V HA 0.496 4.617 4.120 0.000 0.000 0.306 41 V C -0.546 175.566 176.094 0.030 0.000 1.045 41 V CA -0.405 61.912 62.300 0.028 0.000 0.905 41 V CB 2.069 33.878 31.823 -0.023 0.000 0.997 41 V HN 0.269 nan 8.190 nan 0.000 0.436 42 E N 2.186 122.411 120.200 0.042 0.000 2.278 42 E HA 0.481 4.831 4.350 0.000 0.000 0.272 42 E C -1.643 174.982 176.600 0.042 0.000 0.890 42 E CA -0.484 55.940 56.400 0.040 0.000 0.770 42 E CB 2.053 31.781 29.700 0.047 0.000 1.212 42 E HN 0.668 nan 8.360 nan 0.000 0.415 43 C N 1.640 120.959 119.300 0.031 0.000 2.391 43 C HA 0.505 4.965 4.460 0.000 0.000 0.339 43 C C -0.185 174.819 174.990 0.023 0.000 1.205 43 C CA -0.590 58.446 59.018 0.030 0.000 1.937 43 C CB 0.770 28.522 27.740 0.019 0.000 2.341 43 C HN 0.688 nan 8.230 nan 0.000 0.516 44 D N 1.692 122.104 120.400 0.020 0.000 2.405 44 D HA 0.275 4.916 4.640 0.000 0.000 0.264 44 D C -1.929 174.364 176.300 -0.012 0.000 1.240 44 D CA -1.345 52.661 54.000 0.009 0.000 0.893 44 D CB 1.311 42.123 40.800 0.019 0.000 1.198 44 D HN 0.123 nan 8.370 nan 0.000 0.514 45 P HA -0.175 nan 4.420 nan 0.000 0.215 45 P C 1.659 178.915 177.300 -0.073 0.000 1.157 45 P CA 0.519 63.558 63.100 -0.101 0.000 0.874 45 P CB 0.507 32.136 31.700 -0.118 0.000 0.790 46 V N -0.342 119.547 119.914 -0.041 0.000 2.469 46 V HA -0.220 3.900 4.120 0.000 0.000 0.251 46 V C 1.803 177.886 176.094 -0.018 0.000 1.064 46 V CA 1.918 64.201 62.300 -0.027 0.000 1.066 46 V CB -0.663 31.152 31.823 -0.014 0.000 0.667 46 V HN 0.052 nan 8.190 nan 0.000 0.461 47 R N -0.428 120.067 120.500 -0.010 0.000 2.427 47 R HA 0.190 4.530 4.340 0.000 0.000 0.262 47 R C 0.283 176.591 176.300 0.014 0.000 0.943 47 R CA -0.215 55.886 56.100 0.001 0.000 1.081 47 R CB 0.253 30.556 30.300 0.006 0.000 1.166 47 R HN 0.280 nan 8.270 nan 0.000 0.534 48 K N 1.264 121.669 120.400 0.008 0.000 3.071 48 K HA -0.236 4.084 4.320 0.000 0.000 0.262 48 K C -0.457 176.211 176.600 0.114 0.000 0.977 48 K CA 1.036 57.350 56.287 0.044 0.000 0.721 48 K CB -1.539 30.990 32.500 0.049 0.000 1.293 48 K HN 0.516 nan 8.250 nan 0.000 0.475 49 E N 0.138 120.398 120.200 0.100 0.000 2.266 49 E HA 0.507 4.857 4.350 0.000 0.000 0.268 49 E C -1.433 175.261 176.600 0.157 0.000 0.879 49 E CA -0.792 55.691 56.400 0.139 0.000 0.762 49 E CB 2.357 32.100 29.700 0.072 0.000 1.199 49 E HN 0.032 nan 8.360 nan 0.000 0.422 50 V N 3.039 123.098 119.914 0.242 0.000 2.531 50 V HA 0.506 4.626 4.120 0.000 0.000 0.301 50 V C -1.148 175.080 176.094 0.222 0.000 1.034 50 V CA -0.282 62.139 62.300 0.202 0.000 0.865 50 V CB 1.851 33.790 31.823 0.193 0.000 0.995 50 V HN 0.621 nan 8.190 nan 0.000 0.424 51 S N 4.979 120.765 115.700 0.143 0.000 2.472 51 S HA 0.827 5.297 4.470 0.000 0.000 0.303 51 S C -1.026 173.645 174.600 0.119 0.000 1.099 51 S CA -0.487 57.788 58.200 0.124 0.000 1.077 51 S CB 1.532 64.773 63.200 0.070 0.000 1.031 51 S HN 0.761 nan 8.310 nan 0.000 0.487 52 V N 5.561 125.557 119.914 0.137 0.000 2.540 52 V HA 0.511 4.632 4.120 0.000 0.000 0.302 52 V C 0.228 176.378 176.094 0.093 0.000 1.035 52 V CA -0.960 61.412 62.300 0.119 0.000 0.873 52 V CB 1.596 33.511 31.823 0.152 0.000 0.992 52 V HN 0.878 nan 8.190 nan 0.000 0.428 53 R N 2.431 122.981 120.500 0.083 0.000 2.309 53 R HA 0.172 4.512 4.340 0.000 0.000 0.331 53 R C 1.252 177.595 176.300 0.073 0.000 1.116 53 R CA 0.583 56.726 56.100 0.071 0.000 0.970 53 R CB 0.697 31.044 30.300 0.079 0.000 1.024 53 R HN 0.982 nan 8.270 nan 0.000 0.472 54 T N 0.119 114.709 114.554 0.060 0.000 3.035 54 T HA 0.067 4.418 4.350 0.000 0.000 0.259 54 T C 1.493 176.220 174.700 0.046 0.000 1.078 54 T CA 0.728 62.862 62.100 0.057 0.000 1.132 54 T CB 0.433 69.333 68.868 0.053 0.000 0.900 54 T HN 0.551 nan 8.240 nan 0.000 0.480 55 G N 0.848 109.669 108.800 0.035 0.000 2.556 55 G HA2 0.528 4.488 3.960 0.000 0.000 0.209 55 G HA3 0.528 4.488 3.960 0.000 0.000 0.209 55 G C 0.755 175.670 174.900 0.024 0.000 1.159 55 G CA 0.172 45.287 45.100 0.026 0.000 0.828 55 G HN 1.175 nan 8.290 nan 0.000 0.553 56 G N -1.053 107.759 108.800 0.020 0.000 2.402 56 G HA2 0.400 4.360 3.960 0.000 0.000 0.666 56 G HA3 0.400 4.360 3.960 0.000 0.000 0.666 56 G C -0.709 174.178 174.900 -0.023 0.000 1.402 56 G CA -0.566 44.535 45.100 0.002 0.000 0.920 56 G HN 1.169 nan 8.290 nan 0.000 0.651 57 L N -1.187 119.999 121.223 -0.063 0.000 1.481 57 L HA -0.018 4.322 4.340 0.000 0.000 0.491 57 L C 1.288 178.127 176.870 -0.052 0.000 1.002 57 L CA 0.554 55.354 54.840 -0.066 0.000 1.174 57 L CB -1.323 40.714 42.059 -0.037 0.000 1.676 57 L HN 2.274 nan 8.230 nan 0.000 0.919 58 A N 2.601 125.382 122.820 -0.066 0.000 2.178 58 A HA -0.025 4.295 4.320 0.000 0.000 0.211 58 A C 1.505 179.078 177.584 -0.018 0.000 1.157 58 A CA 1.251 53.268 52.037 -0.032 0.000 0.780 58 A CB -0.180 18.801 19.000 -0.033 0.000 0.828 58 A HN 0.884 nan 8.150 nan 0.000 0.476 59 D N -0.823 119.562 120.400 -0.025 0.000 2.271 59 D HA 0.040 4.681 4.640 0.000 0.000 0.206 59 D C 0.640 176.933 176.300 -0.012 0.000 0.967 59 D CA 0.865 54.856 54.000 -0.016 0.000 0.867 59 D CB 0.112 40.900 40.800 -0.019 0.000 0.960 59 D HN 0.285 nan 8.370 nan 0.000 0.509 60 K N -0.520 119.872 120.400 -0.013 0.000 2.569 60 K HA 0.415 4.735 4.320 0.000 0.000 0.259 60 K C -1.818 174.777 176.600 -0.008 0.000 0.932 60 K CA -0.442 55.839 56.287 -0.009 0.000 0.833 60 K CB 1.375 33.869 32.500 -0.009 0.000 1.340 60 K HN 0.113 nan 8.250 nan 0.000 0.429 61 S N 0.691 116.389 115.700 -0.003 0.000 2.656 61 S HA 0.388 4.858 4.470 0.000 0.000 0.265 61 S C -1.528 173.074 174.600 0.003 0.000 1.132 61 S CA -0.877 57.323 58.200 0.000 0.000 0.819 61 S CB 1.325 64.528 63.200 0.004 0.000 1.119 61 S HN 0.486 nan 8.310 nan 0.000 0.476 62 S N -0.332 115.372 115.700 0.007 0.000 2.593 62 S HA 0.837 5.307 4.470 0.000 0.000 0.297 62 S C -0.765 173.843 174.600 0.012 0.000 1.112 62 S CA -0.708 57.495 58.200 0.005 0.000 1.043 62 S CB 0.625 63.828 63.200 0.005 0.000 1.054 62 S HN 0.733 nan 8.310 nan 0.000 0.516 63 R N 1.386 121.888 120.500 0.004 0.000 2.799 63 R HA 0.514 4.855 4.340 0.000 0.000 0.270 63 R C -1.704 174.589 176.300 -0.011 0.000 1.010 63 R CA -1.101 55.006 56.100 0.012 0.000 0.916 63 R CB 1.540 31.849 30.300 0.014 0.000 1.228 63 R HN 0.409 nan 8.270 nan 0.000 0.469 64 K N 0.500 120.902 120.400 0.004 0.000 2.376 64 K HA 0.411 4.731 4.320 0.000 0.000 0.257 64 K C -1.191 175.349 176.600 -0.100 0.000 0.939 64 K CA -0.177 56.067 56.287 -0.072 0.000 0.809 64 K CB 2.354 34.872 32.500 0.029 0.000 1.121 64 K HN 0.425 nan 8.250 nan 0.000 0.425 65 T N 2.866 117.238 114.554 -0.303 0.000 2.855 65 T HA 0.586 4.936 4.350 0.000 0.000 0.281 65 T C -1.379 173.013 174.700 -0.513 0.000 1.007 65 T CA -0.443 61.522 62.100 -0.225 0.000 1.009 65 T CB 0.389 69.174 68.868 -0.137 0.000 0.983 65 T HN 0.288 nan 8.240 nan 0.000 0.455 66 Y N 0.458 120.727 120.300 -0.052 0.000 2.457 66 Y HA 0.458 5.008 4.550 0.000 0.000 0.343 66 Y C 0.376 176.177 175.900 -0.166 0.000 0.994 66 Y CA -0.973 57.003 58.100 -0.207 0.000 1.031 66 Y CB 2.055 40.455 38.460 -0.100 0.000 1.246 66 Y HN 0.438 nan 8.280 nan 0.000 0.449 67 T N 4.246 118.685 114.554 -0.193 0.000 2.794 67 T HA 0.642 4.992 4.350 0.000 0.000 0.280 67 T C -0.828 173.690 174.700 -0.303 0.000 0.987 67 T CA -0.384 61.662 62.100 -0.090 0.000 0.993 67 T CB 0.296 69.146 68.868 -0.031 0.000 0.939 67 T HN 0.328 nan 8.240 nan 0.000 0.449 68 F N 0.263 120.289 119.950 0.126 0.000 2.790 68 F HA 0.430 4.957 4.527 0.000 0.000 0.386 68 F C 1.583 177.406 175.800 0.039 0.000 1.206 68 F CA -1.095 56.964 58.000 0.097 0.000 1.109 68 F CB 0.782 39.835 39.000 0.089 0.000 1.469 68 F HN 0.434 nan 8.300 nan 0.000 0.513 69 D N -0.051 120.499 120.400 0.251 0.000 2.194 69 D HA 0.076 4.717 4.640 0.000 0.000 0.204 69 D C 0.068 176.416 176.300 0.079 0.000 0.964 69 D CA 1.626 55.698 54.000 0.120 0.000 0.846 69 D CB 0.462 41.322 40.800 0.099 0.000 0.962 69 D HN 0.214 nan 8.370 nan 0.000 0.490 70 M N 0.135 119.789 119.600 0.089 0.000 2.414 70 M HA 0.199 4.679 4.480 0.000 0.000 0.287 70 M C -1.538 174.694 176.300 -0.114 0.000 1.181 70 M CA -0.748 54.513 55.300 -0.066 0.000 0.933 70 M CB 3.598 36.151 32.600 -0.079 0.000 1.732 70 M HN -0.311 nan 8.290 nan 0.000 0.486 71 V N -0.771 118.965 119.914 -0.297 0.000 2.638 71 V HA 0.749 4.869 4.120 0.000 0.000 0.306 71 V C -1.612 174.222 176.094 -0.432 0.000 1.052 71 V CA -0.592 61.574 62.300 -0.222 0.000 0.885 71 V CB 1.857 33.649 31.823 -0.052 0.000 0.999 71 V HN 0.700 nan 8.190 nan 0.000 0.424 72 F N 2.920 122.865 119.950 -0.008 0.000 2.460 72 F HA 0.830 5.357 4.527 0.000 0.000 0.341 72 F C 1.099 176.890 175.800 -0.015 0.000 1.130 72 F CA -0.073 57.925 58.000 -0.002 0.000 0.962 72 F CB 2.043 41.044 39.000 0.002 0.000 1.171 72 F HN 0.906 nan 8.300 nan 0.000 0.436 73 G N 1.019 109.900 108.800 0.135 0.000 2.553 73 G HA2 0.400 4.360 3.960 0.000 0.000 0.278 73 G HA3 0.400 4.360 3.960 0.000 0.000 0.278 73 G C 0.965 175.901 174.900 0.060 0.000 1.349 73 G CA -0.114 45.026 45.100 0.067 0.000 1.037 73 G HN 0.800 nan 8.290 nan 0.000 0.508 74 A N -0.648 122.176 122.820 0.006 0.000 2.019 74 A HA -0.033 4.287 4.320 0.000 0.000 0.219 74 A C 2.534 180.123 177.584 0.008 0.000 1.164 74 A CA 2.453 54.476 52.037 -0.023 0.000 0.644 74 A CB -0.659 18.302 19.000 -0.065 0.000 0.805 74 A HN 1.215 nan 8.150 nan 0.000 0.449 75 S N -0.723 114.998 115.700 0.035 0.000 2.561 75 S HA 0.008 4.478 4.470 0.000 0.000 0.225 75 S C 0.693 175.331 174.600 0.064 0.000 0.977 75 S CA 0.666 58.892 58.200 0.045 0.000 0.926 75 S CB -0.914 62.315 63.200 0.048 0.000 0.769 75 S HN 0.372 nan 8.310 nan 0.000 0.533 76 T N 4.159 118.767 114.554 0.089 0.000 2.829 76 T HA 0.215 4.565 4.350 0.000 0.000 0.293 76 T C 0.149 174.884 174.700 0.059 0.000 0.970 76 T CA -0.103 62.061 62.100 0.108 0.000 1.168 76 T CB 0.401 69.369 68.868 0.166 0.000 0.911 76 T HN 0.182 nan 8.240 nan 0.000 0.535 77 K N 2.736 123.165 120.400 0.048 0.000 2.109 77 K HA 0.275 4.596 4.320 0.000 0.000 0.243 77 K C 1.590 178.196 176.600 0.009 0.000 1.006 77 K CA -0.808 55.506 56.287 0.045 0.000 0.917 77 K CB 0.646 33.164 32.500 0.030 0.000 1.081 77 K HN 0.452 nan 8.250 nan 0.000 0.468 78 Q N 0.475 120.282 119.800 0.011 0.000 2.096 78 Q HA -0.169 4.171 4.340 0.000 0.000 0.204 78 Q C 1.855 177.825 176.000 -0.049 0.000 0.982 78 Q CA 1.300 57.069 55.803 -0.057 0.000 0.850 78 Q CB -0.366 28.292 28.738 -0.132 0.000 0.901 78 Q HN 0.507 nan 8.270 nan 0.000 0.422 79 I N 1.928 122.477 120.570 -0.035 0.000 2.335 79 I HA -0.246 3.924 4.170 0.000 0.000 0.251 79 I C 1.283 177.427 176.117 0.045 0.000 1.129 79 I CA 1.504 62.808 61.300 0.007 0.000 1.402 79 I CB -0.251 37.741 38.000 -0.015 0.000 1.069 79 I HN 0.062 nan 8.210 nan 0.000 0.424 80 D N -0.225 120.181 120.400 0.010 0.000 2.117 80 D HA -0.118 4.522 4.640 0.000 0.000 0.198 80 D C 2.412 178.667 176.300 -0.074 0.000 0.982 80 D CA 1.392 55.408 54.000 0.027 0.000 0.828 80 D CB -0.380 40.465 40.800 0.076 0.000 0.967 80 D HN 0.289 nan 8.370 nan 0.000 0.464 81 V N 0.749 120.512 119.914 -0.252 0.000 2.295 81 V HA -0.265 3.855 4.120 0.000 0.000 0.246 81 V C 2.237 178.245 176.094 -0.143 0.000 1.049 81 V CA 1.376 63.423 62.300 -0.420 0.000 1.024 81 V CB -0.656 30.930 31.823 -0.394 0.000 0.648 81 V HN 0.163 nan 8.190 nan 0.000 0.447 82 Y N 1.201 121.419 120.300 -0.136 0.000 2.070 82 Y HA -0.283 4.267 4.550 0.000 0.000 0.280 82 Y C 2.795 178.674 175.900 -0.034 0.000 1.148 82 Y CA 2.028 60.081 58.100 -0.078 0.000 1.125 82 Y CB -0.153 38.264 38.460 -0.072 0.000 0.975 82 Y HN 0.068 nan 8.280 nan 0.000 0.492 83 R N -0.632 119.875 120.500 0.012 0.000 2.105 83 R HA -0.146 4.195 4.340 0.000 0.000 0.239 83 R C 2.480 178.747 176.300 -0.055 0.000 1.135 83 R CA 1.633 57.715 56.100 -0.030 0.000 0.967 83 R CB -0.368 29.972 30.300 0.068 0.000 0.861 83 R HN 0.240 nan 8.270 nan 0.000 0.442 84 S N -0.318 115.387 115.700 0.009 0.000 2.356 84 S HA -0.066 4.405 4.470 0.000 0.000 0.219 84 S C 2.037 176.661 174.600 0.040 0.000 1.036 84 S CA 1.199 59.450 58.200 0.084 0.000 0.965 84 S CB 0.160 63.543 63.200 0.306 0.000 0.864 84 S HN 0.338 nan 8.310 nan 0.000 0.471 85 V N -0.573 119.341 119.914 0.000 0.000 2.581 85 V HA 0.155 4.275 4.120 0.000 0.000 0.240 85 V C 1.937 177.963 176.094 -0.114 0.000 1.054 85 V CA 0.685 62.976 62.300 -0.016 0.000 1.076 85 V CB -0.845 30.997 31.823 0.031 0.000 0.748 85 V HN 0.284 nan 8.190 nan 0.000 0.474 86 V N -0.147 119.630 119.914 -0.230 0.000 2.379 86 V HA -0.202 3.918 4.120 0.000 0.000 0.245 86 V C 2.871 178.705 176.094 -0.434 0.000 1.044 86 V CA 2.037 64.144 62.300 -0.321 0.000 1.036 86 V CB -0.936 30.668 31.823 -0.365 0.000 0.664 86 V HN 0.736 nan 8.190 nan 0.000 0.453 87 C N 1.574 120.492 119.300 -0.636 0.000 2.393 87 C HA -0.098 4.362 4.460 0.000 0.000 0.276 87 C C 0.939 175.814 174.990 -0.191 0.000 1.215 87 C CA 2.093 60.849 59.018 -0.437 0.000 1.743 87 C CB -1.581 25.956 27.740 -0.339 0.000 2.044 87 C HN 0.505 nan 8.230 nan 0.000 0.464 88 P HA -0.083 nan 4.420 nan 0.000 0.215 88 P C 1.552 178.812 177.300 -0.067 0.000 1.157 88 P CA 1.710 64.763 63.100 -0.079 0.000 0.863 88 P CB -0.330 31.336 31.700 -0.057 0.000 0.787 89 I N -0.967 119.558 120.570 -0.075 0.000 2.361 89 I HA -0.217 3.954 4.170 0.000 0.000 0.251 89 I C 2.476 178.571 176.117 -0.037 0.000 1.133 89 I CA 0.860 62.129 61.300 -0.052 0.000 1.413 89 I CB -0.610 37.362 38.000 -0.047 0.000 1.073 89 I HN -0.091 nan 8.210 nan 0.000 0.424 90 L N 0.638 121.828 121.223 -0.055 0.000 2.093 90 L HA -0.188 4.152 4.340 0.000 0.000 0.208 90 L C 1.945 178.805 176.870 -0.017 0.000 1.085 90 L CA 1.925 56.749 54.840 -0.026 0.000 0.755 90 L CB -0.749 41.300 42.059 -0.018 0.000 0.904 90 L HN 0.159 nan 8.230 nan 0.000 0.435 91 D N -0.280 120.106 120.400 -0.024 0.000 2.123 91 D HA -0.207 4.433 4.640 0.000 0.000 0.196 91 D C 2.055 178.370 176.300 0.025 0.000 0.992 91 D CA 1.289 55.284 54.000 -0.008 0.000 0.833 91 D CB 0.047 40.840 40.800 -0.011 0.000 0.954 91 D HN 0.517 nan 8.370 nan 0.000 0.455 92 E N 0.188 120.409 120.200 0.035 0.000 2.106 92 E HA -0.103 4.247 4.350 0.000 0.000 0.192 92 E C 2.266 178.965 176.600 0.165 0.000 0.984 92 E CA 0.391 56.858 56.400 0.111 0.000 0.806 92 E CB 0.201 29.910 29.700 0.015 0.000 0.750 92 E HN 0.066 nan 8.360 nan 0.000 0.458 93 V N 1.512 121.472 119.914 0.076 0.000 2.343 93 V HA -0.250 3.870 4.120 0.000 0.000 0.247 93 V C 2.191 178.291 176.094 0.011 0.000 1.051 93 V CA 1.410 63.741 62.300 0.053 0.000 1.036 93 V CB -0.316 31.518 31.823 0.019 0.000 0.654 93 V HN 0.294 nan 8.190 nan 0.000 0.451 94 I N -0.766 119.799 120.570 -0.008 0.000 2.614 94 I HA -0.213 3.957 4.170 0.000 0.000 0.258 94 I C 2.163 178.256 176.117 -0.039 0.000 1.189 94 I CA 1.332 62.604 61.300 -0.047 0.000 1.462 94 I CB -0.221 37.740 38.000 -0.065 0.000 1.092 94 I HN 0.303 nan 8.210 nan 0.000 0.442 95 M N -0.040 119.562 119.600 0.003 0.000 2.659 95 M HA 0.105 4.585 4.480 0.000 0.000 0.243 95 M C 1.260 177.458 176.300 -0.171 0.000 1.111 95 M CA 0.798 56.082 55.300 -0.027 0.000 1.070 95 M CB 0.229 32.886 32.600 0.095 0.000 1.525 95 M HN 0.435 nan 8.290 nan 0.000 0.517 96 G N -0.156 108.550 108.800 -0.157 0.000 2.135 96 G HA2 -0.216 3.745 3.960 0.000 0.000 0.183 96 G HA3 -0.216 3.745 3.960 0.000 0.000 0.183 96 G C -0.511 174.209 174.900 -0.300 0.000 1.004 96 G CA -0.671 44.287 45.100 -0.237 0.000 0.677 96 G HN 0.353 nan 8.290 nan 0.000 0.512 97 Y N 0.370 120.644 120.300 -0.044 0.000 2.488 97 Y HA 0.652 5.202 4.550 0.000 0.000 0.325 97 Y C 0.644 176.522 175.900 -0.037 0.000 1.204 97 Y CA -1.239 56.840 58.100 -0.036 0.000 1.229 97 Y CB 1.022 39.465 38.460 -0.029 0.000 1.274 97 Y HN 0.057 nan 8.280 nan 0.000 0.493 98 N N 0.545 119.350 118.700 0.174 0.000 2.430 98 N HA 0.499 5.239 4.740 0.000 0.000 0.292 98 N C -1.455 174.091 175.510 0.060 0.000 1.051 98 N CA -0.104 52.992 53.050 0.076 0.000 0.917 98 N CB 1.360 39.876 38.487 0.047 0.000 1.164 98 N HN 0.486 nan 8.380 nan 0.000 0.484 99 C N 0.303 119.619 119.300 0.026 0.000 2.888 99 C HA 0.646 5.106 4.460 0.000 0.000 0.308 99 C C -0.186 174.787 174.990 -0.027 0.000 1.213 99 C CA -0.561 58.459 59.018 0.003 0.000 1.461 99 C CB 1.966 29.708 27.740 0.003 0.000 1.934 99 C HN 0.608 nan 8.230 nan 0.000 0.474 100 T N 2.603 117.126 114.554 -0.051 0.000 2.912 100 T HA 0.688 5.038 4.350 0.000 0.000 0.299 100 T C -1.014 173.601 174.700 -0.142 0.000 1.052 100 T CA -0.255 61.759 62.100 -0.143 0.000 0.996 100 T CB 0.988 69.722 68.868 -0.223 0.000 1.070 100 T HN 0.491 nan 8.240 nan 0.000 0.465 101 I N 2.906 123.360 120.570 -0.194 0.000 2.447 101 I HA 0.479 4.649 4.170 0.000 0.000 0.287 101 I C -1.100 174.938 176.117 -0.131 0.000 1.023 101 I CA -0.764 60.487 61.300 -0.082 0.000 1.083 101 I CB 1.471 39.460 38.000 -0.018 0.000 1.245 101 I HN 0.479 nan 8.210 nan 0.000 0.434 102 F N 3.945 123.944 119.950 0.081 0.000 2.432 102 F HA 0.723 5.250 4.527 0.000 0.000 0.329 102 F C 0.549 176.414 175.800 0.109 0.000 1.076 102 F CA -0.562 57.502 58.000 0.106 0.000 1.018 102 F CB 1.784 40.862 39.000 0.131 0.000 1.201 102 F HN 0.414 nan 8.300 nan 0.000 0.489 103 A N 2.919 125.937 122.820 0.331 0.000 2.304 103 A HA 0.622 4.943 4.320 0.000 0.000 0.314 103 A C -2.034 175.694 177.584 0.240 0.000 1.187 103 A CA -0.512 51.654 52.037 0.215 0.000 0.810 103 A CB 0.389 19.466 19.000 0.127 0.000 1.183 103 A HN 0.711 nan 8.150 nan 0.000 0.487 104 Y N 1.684 122.025 120.300 0.070 0.000 2.425 104 Y HA 0.664 5.214 4.550 0.000 0.000 0.344 104 Y C 0.218 176.092 175.900 -0.043 0.000 0.969 104 Y CA 0.405 58.506 58.100 0.003 0.000 1.052 104 Y CB 2.073 40.525 38.460 -0.013 0.000 1.215 104 Y HN 1.378 nan 8.280 nan 0.000 0.451 105 G N 4.317 112.757 108.800 -0.600 0.000 2.339 105 G HA2 0.124 4.085 3.960 0.000 0.000 0.302 105 G HA3 0.124 4.085 3.960 0.000 0.000 0.302 105 G C -1.969 172.715 174.900 -0.360 0.000 1.425 105 G CA -1.061 43.821 45.100 -0.364 0.000 0.899 105 G HN 0.808 nan 8.290 nan 0.000 0.619 106 Q N -0.267 119.396 119.800 -0.229 0.000 2.454 106 Q HA 0.429 4.769 4.340 0.000 0.000 0.247 106 Q C 0.120 176.036 176.000 -0.140 0.000 1.028 106 Q CA 0.249 55.945 55.803 -0.179 0.000 0.910 106 Q CB 0.365 29.033 28.738 -0.116 0.000 1.276 106 Q HN 0.485 nan 8.270 nan 0.000 0.489 107 T N 1.929 116.411 114.554 -0.120 0.000 2.853 107 T HA 0.342 4.692 4.350 0.000 0.000 0.298 107 T C 0.712 175.373 174.700 -0.065 0.000 0.978 107 T CA 0.842 62.889 62.100 -0.089 0.000 1.152 107 T CB 0.297 69.118 68.868 -0.077 0.000 0.914 107 T HN 0.922 nan 8.240 nan 0.000 0.539 108 G N 2.593 111.362 108.800 -0.052 0.000 2.144 108 G HA2 -0.286 3.674 3.960 0.000 0.000 0.218 108 G HA3 -0.286 3.674 3.960 0.000 0.000 0.218 108 G C 0.778 175.645 174.900 -0.055 0.000 0.988 108 G CA 0.404 45.477 45.100 -0.044 0.000 0.659 108 G HN 0.933 nan 8.290 nan 0.000 0.522 109 T N -2.743 111.776 114.554 -0.059 0.000 3.022 109 T HA 0.494 4.844 4.350 0.000 0.000 0.250 109 T C 1.950 176.621 174.700 -0.049 0.000 1.060 109 T CA 1.459 63.520 62.100 -0.066 0.000 1.013 109 T CB 0.856 69.683 68.868 -0.069 0.000 0.982 109 T HN 2.067 nan 8.240 nan 0.000 0.508 110 G N 1.417 110.208 108.800 -0.014 0.000 2.164 110 G HA2 -0.179 3.781 3.960 0.000 0.000 0.154 110 G HA3 -0.179 3.781 3.960 0.000 0.000 0.154 110 G C 0.742 175.700 174.900 0.097 0.000 1.014 110 G CA 0.101 45.233 45.100 0.054 0.000 0.683 110 G HN 0.430 nan 8.290 nan 0.000 0.500 111 K N -0.068 120.359 120.400 0.045 0.000 2.009 111 K HA -0.097 4.223 4.320 0.000 0.000 0.210 111 K C 2.503 179.136 176.600 0.056 0.000 1.049 111 K CA 2.027 58.340 56.287 0.043 0.000 0.929 111 K CB -0.315 32.190 32.500 0.007 0.000 0.714 111 K HN 0.316 nan 8.250 nan 0.000 0.440 112 T N 0.970 115.560 114.554 0.059 0.000 2.821 112 T HA -0.114 4.236 4.350 0.000 0.000 0.267 112 T C 1.492 176.224 174.700 0.053 0.000 1.046 112 T CA 0.940 63.069 62.100 0.049 0.000 1.139 112 T CB -0.316 68.583 68.868 0.052 0.000 0.871 112 T HN 0.171 nan 8.240 nan 0.000 0.454 113 F N 2.194 122.132 119.950 -0.020 0.000 2.095 113 F HA -0.182 4.345 4.527 0.000 0.000 0.298 113 F C 2.422 178.203 175.800 -0.032 0.000 1.104 113 F CA 1.453 59.439 58.000 -0.024 0.000 1.232 113 F CB -0.777 38.206 39.000 -0.027 0.000 0.987 113 F HN 0.061 nan 8.300 nan 0.000 0.475 114 T N 1.002 115.594 114.554 0.064 0.000 2.668 114 T HA -0.178 4.172 4.350 0.000 0.000 0.262 114 T C 2.006 176.652 174.700 -0.090 0.000 1.045 114 T CA 1.779 63.866 62.100 -0.022 0.000 1.152 114 T CB -0.213 68.681 68.868 0.043 0.000 0.864 114 T HN 0.129 nan 8.240 nan 0.000 0.419 115 M N 1.145 120.715 119.600 -0.050 0.000 2.175 115 M HA 0.033 4.513 4.480 0.000 0.000 0.264 115 M C 1.924 178.152 176.300 -0.120 0.000 1.063 115 M CA 1.529 56.790 55.300 -0.064 0.000 1.119 115 M CB -0.913 31.674 32.600 -0.022 0.000 1.377 115 M HN 0.429 nan 8.290 nan 0.000 0.415 116 E N -0.896 119.227 120.200 -0.129 0.000 2.288 116 E HA 0.396 4.746 4.350 0.000 0.000 0.200 116 E C 1.091 177.574 176.600 -0.195 0.000 0.880 116 E CA 0.414 56.726 56.400 -0.147 0.000 0.971 116 E CB 0.355 30.001 29.700 -0.091 0.000 0.954 116 E HN 0.427 nan 8.360 nan 0.000 0.489 117 G N 1.311 109.939 108.800 -0.286 0.000 2.627 117 G HA2 -0.189 3.771 3.960 0.000 0.000 0.214 117 G HA3 -0.189 3.771 3.960 0.000 0.000 0.214 117 G C -0.751 174.011 174.900 -0.229 0.000 1.331 117 G CA -0.170 44.646 45.100 -0.473 0.000 0.891 117 G HN 0.194 nan 8.290 nan 0.000 0.539 118 E N -1.017 119.080 120.200 -0.171 0.000 2.435 118 E HA 0.649 4.999 4.350 0.000 0.000 0.272 118 E C -0.713 175.901 176.600 0.024 0.000 1.031 118 E CA -1.214 55.185 56.400 -0.002 0.000 0.872 118 E CB 1.098 30.860 29.700 0.103 0.000 1.588 118 E HN 0.419 nan 8.360 nan 0.000 0.460 119 R N 0.478 121.021 120.500 0.073 0.000 2.474 119 R HA 0.495 4.835 4.340 0.000 0.000 0.295 119 R C -0.552 175.806 176.300 0.097 0.000 0.980 119 R CA -0.648 55.503 56.100 0.085 0.000 0.934 119 R CB 1.450 31.817 30.300 0.111 0.000 1.101 119 R HN 0.394 nan 8.270 nan 0.000 0.469 120 S N 3.516 119.286 115.700 0.116 0.000 2.576 120 S HA 0.253 4.724 4.470 0.000 0.000 0.276 120 S C -2.035 172.641 174.600 0.127 0.000 1.339 120 S CA -0.763 57.528 58.200 0.152 0.000 1.039 120 S CB 0.462 63.832 63.200 0.284 0.000 0.902 120 S HN 0.318 nan 8.310 nan 0.000 0.516 121 P HA 0.255 nan 4.420 nan 0.000 0.272 121 P C 0.003 177.335 177.300 0.053 0.000 1.223 121 P CA -0.030 63.112 63.100 0.070 0.000 0.784 121 P CB 0.182 31.917 31.700 0.058 0.000 0.923 122 N N 1.090 119.813 118.700 0.038 0.000 2.754 122 N HA -0.206 4.534 4.740 0.000 0.000 0.248 122 N C -0.681 174.834 175.510 0.009 0.000 1.093 122 N CA 1.048 54.109 53.050 0.019 0.000 0.699 122 N CB -1.728 36.763 38.487 0.006 0.000 1.016 122 N HN 0.599 nan 8.380 nan 0.000 0.552 123 E N -1.341 118.875 120.200 0.028 0.000 2.269 123 E HA -0.347 4.003 4.350 0.000 0.000 0.223 123 E C 0.700 177.284 176.600 -0.027 0.000 1.244 123 E CA 0.914 57.325 56.400 0.019 0.000 0.713 123 E CB -0.782 28.926 29.700 0.013 0.000 1.178 123 E HN 0.735 nan 8.360 nan 0.000 0.370 124 E N -0.593 119.580 120.200 -0.045 0.000 2.152 124 E HA -0.124 4.226 4.350 0.000 0.000 0.192 124 E C 0.133 176.480 176.600 -0.421 0.000 0.983 124 E CA 0.995 57.248 56.400 -0.245 0.000 0.818 124 E CB 0.314 29.833 29.700 -0.303 0.000 0.758 124 E HN 0.360 nan 8.360 nan 0.000 0.467 125 Y N -0.624 119.654 120.300 -0.037 0.000 2.662 125 Y HA 0.279 4.829 4.550 0.000 0.000 0.335 125 Y C 0.301 176.153 175.900 -0.079 0.000 1.066 125 Y CA -0.990 57.071 58.100 -0.065 0.000 1.116 125 Y CB 1.385 39.797 38.460 -0.080 0.000 1.308 125 Y HN -0.208 nan 8.280 nan 0.000 0.502 126 T N -2.107 112.485 114.554 0.064 0.000 2.918 126 T HA 0.066 4.416 4.350 0.000 0.000 0.283 126 T C 0.936 175.562 174.700 -0.123 0.000 1.001 126 T CA -0.815 61.252 62.100 -0.055 0.000 1.041 126 T CB 0.714 69.500 68.868 -0.137 0.000 1.028 126 T HN 0.949 nan 8.240 nan 0.000 0.511 127 W N 1.462 122.590 121.300 -0.287 0.000 2.364 127 W HA -0.123 4.537 4.660 0.000 0.000 0.281 127 W C 0.763 177.130 176.519 -0.253 0.000 1.219 127 W CA 1.314 58.443 57.345 -0.360 0.000 1.220 127 W CB -0.797 28.230 29.460 -0.722 0.000 1.127 127 W HN 0.807 nan 8.180 nan 0.000 0.556 128 E N 0.655 120.160 120.200 -1.160 0.000 2.285 128 E HA -0.118 4.232 4.350 0.000 0.000 0.194 128 E C 1.363 177.546 176.600 -0.695 0.000 0.997 128 E CA 1.148 56.810 56.400 -1.230 0.000 0.845 128 E CB -0.075 28.938 29.700 -1.146 0.000 0.782 128 E HN 0.514 nan 8.360 nan 0.000 0.491 129 E N 0.439 120.377 120.200 -0.436 0.000 2.562 129 E HA 0.013 4.363 4.350 0.000 0.000 0.214 129 E C -0.180 176.183 176.600 -0.396 0.000 0.979 129 E CA -0.228 55.984 56.400 -0.312 0.000 1.002 129 E CB 0.542 30.163 29.700 -0.132 0.000 1.048 129 E HN 0.014 nan 8.360 nan 0.000 0.488 130 D N 2.829 123.017 120.400 -0.353 0.000 2.412 130 D HA -0.024 4.616 4.640 0.000 0.000 0.257 130 D C -1.276 174.751 176.300 -0.454 0.000 1.217 130 D CA -1.514 52.211 54.000 -0.459 0.000 0.897 130 D CB 1.182 41.880 40.800 -0.170 0.000 1.132 130 D HN 0.002 nan 8.370 nan 0.000 0.493 131 P HA -0.070 nan 4.420 nan 0.000 0.230 131 P C 1.378 178.551 177.300 -0.213 0.000 1.158 131 P CA 0.481 63.372 63.100 -0.349 0.000 0.769 131 P CB 0.381 31.879 31.700 -0.338 0.000 0.807 132 L N -1.113 119.996 121.223 -0.190 0.000 2.558 132 L HA 0.201 4.541 4.340 0.000 0.000 0.225 132 L C 1.345 178.052 176.870 -0.272 0.000 1.128 132 L CA -0.383 54.373 54.840 -0.141 0.000 0.868 132 L CB -0.576 41.477 42.059 -0.010 0.000 1.006 132 L HN -0.124 nan 8.230 nan 0.000 0.454 133 A N 0.518 123.204 122.820 -0.222 0.000 2.555 133 A HA 0.399 4.719 4.320 0.000 0.000 0.233 133 A C 0.765 178.186 177.584 -0.272 0.000 1.060 133 A CA 0.646 52.562 52.037 -0.201 0.000 0.759 133 A CB 0.019 18.930 19.000 -0.150 0.000 0.995 133 A HN 0.285 nan 8.150 nan 0.000 0.506 134 G N -0.225 108.421 108.800 -0.257 0.000 2.671 134 G HA2 0.454 4.414 3.960 0.000 0.000 0.275 134 G HA3 0.454 4.414 3.960 0.000 0.000 0.275 134 G C 0.927 175.736 174.900 -0.151 0.000 1.368 134 G CA -0.347 44.599 45.100 -0.256 0.000 1.044 134 G HN 0.629 nan 8.290 nan 0.000 0.543 135 I N -0.147 120.364 120.570 -0.098 0.000 2.151 135 I HA -0.216 3.954 4.170 0.000 0.000 0.243 135 I C 2.610 178.700 176.117 -0.044 0.000 1.080 135 I CA 1.205 62.499 61.300 -0.010 0.000 1.339 135 I CB -0.251 37.746 38.000 -0.004 0.000 1.039 135 I HN 0.359 nan 8.210 nan 0.000 0.409 136 I N 1.014 121.493 120.570 -0.151 0.000 2.113 136 I HA -0.191 3.979 4.170 0.000 0.000 0.238 136 I C -0.155 175.871 176.117 -0.151 0.000 1.070 136 I CA 1.557 62.694 61.300 -0.271 0.000 1.332 136 I CB -1.938 35.728 38.000 -0.556 0.000 1.044 136 I HN 0.193 nan 8.210 nan 0.000 0.402 137 P HA -0.153 nan 4.420 nan 0.000 0.217 137 P C 1.479 178.871 177.300 0.152 0.000 1.150 137 P CA 1.595 64.746 63.100 0.085 0.000 0.832 137 P CB -0.168 31.608 31.700 0.126 0.000 0.787 138 R N -0.470 120.010 120.500 -0.033 0.000 2.073 138 R HA -0.050 4.291 4.340 0.000 0.000 0.234 138 R C 2.567 178.822 176.300 -0.075 0.000 1.134 138 R CA 1.972 57.947 56.100 -0.209 0.000 0.952 138 R CB -1.363 28.600 30.300 -0.562 0.000 0.850 138 R HN 0.190 nan 8.270 nan 0.000 0.433 139 T N 1.863 116.455 114.554 0.064 0.000 2.652 139 T HA -0.127 4.223 4.350 0.000 0.000 0.267 139 T C 1.908 176.715 174.700 0.178 0.000 1.039 139 T CA 1.267 63.478 62.100 0.185 0.000 1.153 139 T CB -0.230 68.731 68.868 0.155 0.000 0.863 139 T HN 0.125 nan 8.240 nan 0.000 0.428 140 L N 0.173 121.517 121.223 0.201 0.000 2.083 140 L HA -0.143 4.197 4.340 0.000 0.000 0.209 140 L C 2.685 179.820 176.870 0.443 0.000 1.083 140 L CA 1.419 56.439 54.840 0.299 0.000 0.752 140 L CB -0.689 41.558 42.059 0.313 0.000 0.899 140 L HN 0.433 nan 8.230 nan 0.000 0.433 141 H N 0.051 119.316 119.070 0.325 0.000 2.357 141 H HA -0.128 4.428 4.556 0.000 0.000 0.301 141 H C 2.101 177.551 175.328 0.203 0.000 1.082 141 H CA 1.329 57.560 56.048 0.305 0.000 1.342 141 H CB 0.323 30.160 29.762 0.125 0.000 1.389 141 H HN 0.303 nan 8.280 nan 0.000 0.511 142 Q N 0.615 120.558 119.800 0.238 0.000 2.224 142 Q HA -0.056 4.284 4.340 0.000 0.000 0.203 142 Q C 2.712 178.742 176.000 0.049 0.000 0.970 142 Q CA 0.615 56.506 55.803 0.147 0.000 0.865 142 Q CB -0.080 28.780 28.738 0.204 0.000 0.922 142 Q HN 0.597 nan 8.270 nan 0.000 0.445 143 I N -0.375 120.202 120.570 0.011 0.000 2.179 143 I HA -0.267 3.903 4.170 0.000 0.000 0.242 143 I C 1.750 177.662 176.117 -0.342 0.000 1.088 143 I CA 1.182 62.360 61.300 -0.203 0.000 1.357 143 I CB -0.330 37.503 38.000 -0.278 0.000 1.051 143 I HN 0.057 nan 8.210 nan 0.000 0.409 144 F N 0.808 120.727 119.950 -0.051 0.000 2.293 144 F HA -0.172 4.355 4.527 0.000 0.000 0.300 144 F C 2.507 178.285 175.800 -0.036 0.000 1.086 144 F CA 1.336 59.354 58.000 0.030 0.000 1.375 144 F CB -0.381 38.674 39.000 0.092 0.000 1.045 144 F HN 0.064 nan 8.300 nan 0.000 0.516 145 E N 0.526 120.755 120.200 0.048 0.000 2.072 145 E HA -0.138 4.212 4.350 0.000 0.000 0.190 145 E C 2.035 178.634 176.600 -0.001 0.000 0.982 145 E CA 1.271 57.671 56.400 -0.001 0.000 0.803 145 E CB 0.026 29.713 29.700 -0.022 0.000 0.755 145 E HN 0.230 nan 8.360 nan 0.000 0.453 146 K N -0.141 120.233 120.400 -0.043 0.000 2.031 146 K HA -0.008 4.312 4.320 0.000 0.000 0.205 146 K C 2.147 178.684 176.600 -0.105 0.000 1.049 146 K CA 1.190 57.439 56.287 -0.064 0.000 0.939 146 K CB -0.076 32.376 32.500 -0.080 0.000 0.717 146 K HN 0.168 nan 8.250 nan 0.000 0.438 147 L N 0.616 121.690 121.223 -0.248 0.000 2.240 147 L HA -0.080 4.260 4.340 0.000 0.000 0.211 147 L C 2.177 179.069 176.870 0.037 0.000 1.106 147 L CA 0.846 55.502 54.840 -0.306 0.000 0.793 147 L CB -0.481 40.922 42.059 -1.095 0.000 0.927 147 L HN 0.203 nan 8.230 nan 0.000 0.446 148 T N -1.010 113.633 114.554 0.148 0.000 2.812 148 T HA -0.137 4.213 4.350 0.000 0.000 0.264 148 T C 1.425 176.210 174.700 0.141 0.000 1.042 148 T CA 1.018 63.275 62.100 0.261 0.000 1.140 148 T CB -0.093 68.934 68.868 0.265 0.000 0.870 148 T HN 0.294 nan 8.240 nan 0.000 0.445 149 D N 1.446 121.896 120.400 0.083 0.000 2.106 149 D HA -0.032 4.608 4.640 0.000 0.000 0.194 149 D C 1.034 177.366 176.300 0.053 0.000 0.988 149 D CA 0.850 54.883 54.000 0.056 0.000 0.845 149 D CB -0.421 40.400 40.800 0.035 0.000 0.990 149 D HN 0.306 nan 8.370 nan 0.000 0.448 150 N N 0.369 119.092 118.700 0.039 0.000 2.267 150 N HA 0.050 4.790 4.740 0.000 0.000 0.226 150 N C 0.634 176.179 175.510 0.058 0.000 1.314 150 N CA 0.386 53.457 53.050 0.035 0.000 0.887 150 N CB 0.209 38.705 38.487 0.016 0.000 1.120 150 N HN 0.026 nan 8.380 nan 0.000 0.440 151 G N 0.221 109.051 108.800 0.050 0.000 2.985 151 G HA2 0.261 4.222 3.960 0.000 0.000 0.282 151 G HA3 0.261 4.222 3.960 0.000 0.000 0.282 151 G C -0.524 174.421 174.900 0.074 0.000 0.791 151 G CA -0.135 45.002 45.100 0.060 0.000 1.934 151 G HN 0.363 nan 8.290 nan 0.000 0.563 152 T N 1.336 115.961 114.554 0.119 0.000 2.881 152 T HA 0.353 4.703 4.350 0.000 0.000 0.290 152 T C -0.372 174.484 174.700 0.260 0.000 1.000 152 T CA -0.634 61.560 62.100 0.157 0.000 0.978 152 T CB 2.359 71.302 68.868 0.126 0.000 0.997 152 T HN 0.440 nan 8.240 nan 0.000 0.443 153 E N 2.396 122.707 120.200 0.185 0.000 2.249 153 E HA 0.638 4.988 4.350 0.000 0.000 0.280 153 E C -0.764 175.969 176.600 0.223 0.000 1.016 153 E CA -0.638 55.838 56.400 0.126 0.000 0.830 153 E CB 0.989 30.723 29.700 0.057 0.000 1.081 153 E HN 0.624 nan 8.360 nan 0.000 0.395 154 F N -0.749 119.215 119.950 0.023 0.000 2.741 154 F HA 0.584 5.111 4.527 0.000 0.000 0.311 154 F C -1.275 174.536 175.800 0.019 0.000 1.149 154 F CA -1.050 56.958 58.000 0.014 0.000 0.930 154 F CB 1.065 40.048 39.000 -0.030 0.000 1.312 154 F HN 0.280 nan 8.300 nan 0.000 0.450 155 S N 0.787 116.578 115.700 0.152 0.000 2.541 155 S HA 0.865 5.335 4.470 0.000 0.000 0.280 155 S C -1.768 172.936 174.600 0.173 0.000 1.112 155 S CA -0.777 57.456 58.200 0.054 0.000 0.925 155 S CB 1.647 64.843 63.200 -0.007 0.000 1.067 155 S HN 0.881 nan 8.310 nan 0.000 0.479 156 V N 2.889 122.877 119.914 0.124 0.000 2.409 156 V HA 0.583 4.703 4.120 0.000 0.000 0.291 156 V C -0.688 175.447 176.094 0.068 0.000 1.020 156 V CA -0.653 61.713 62.300 0.110 0.000 0.848 156 V CB 1.607 33.482 31.823 0.087 0.000 0.990 156 V HN 0.828 nan 8.190 nan 0.000 0.430 157 K N 3.905 124.340 120.400 0.057 0.000 2.270 157 K HA 0.746 5.066 4.320 0.000 0.000 0.255 157 K C -0.650 175.949 176.600 -0.001 0.000 0.936 157 K CA -0.501 55.795 56.287 0.014 0.000 0.809 157 K CB 2.552 35.058 32.500 0.011 0.000 1.131 157 K HN 0.610 nan 8.250 nan 0.000 0.427 158 V N -1.859 118.023 119.914 -0.052 0.000 2.960 158 V HA 0.835 4.955 4.120 0.000 0.000 0.315 158 V C -0.353 175.587 176.094 -0.256 0.000 1.087 158 V CA -0.677 61.519 62.300 -0.175 0.000 0.982 158 V CB 2.063 33.775 31.823 -0.186 0.000 1.039 158 V HN 0.687 nan 8.190 nan 0.000 0.437 159 S N 2.001 117.448 115.700 -0.422 0.000 2.543 159 S HA 0.716 5.186 4.470 0.000 0.000 0.271 159 S C -1.799 172.548 174.600 -0.421 0.000 1.148 159 S CA -0.464 57.551 58.200 -0.308 0.000 0.914 159 S CB 1.532 64.636 63.200 -0.159 0.000 1.096 159 S HN 1.337 nan 8.310 nan 0.000 0.471 160 L N 5.595 126.663 121.223 -0.259 0.000 2.388 160 L HA 0.623 4.964 4.340 0.000 0.000 0.267 160 L C -1.439 175.433 176.870 0.003 0.000 0.995 160 L CA -0.323 54.435 54.840 -0.137 0.000 0.864 160 L CB 1.073 43.090 42.059 -0.071 0.000 1.216 160 L HN 0.734 nan 8.230 nan 0.000 0.430 161 L N 4.619 125.864 121.223 0.037 0.000 2.272 161 L HA 0.555 4.896 4.340 0.000 0.000 0.289 161 L C -0.594 176.367 176.870 0.151 0.000 1.032 161 L CA -0.262 54.630 54.840 0.087 0.000 0.810 161 L CB 1.214 43.308 42.059 0.059 0.000 1.205 161 L HN 0.662 nan 8.230 nan 0.000 0.422 162 E N 5.387 125.722 120.200 0.224 0.000 2.256 162 E HA 0.508 4.858 4.350 0.000 0.000 0.267 162 E C -1.173 175.643 176.600 0.360 0.000 0.892 162 E CA -0.742 55.829 56.400 0.284 0.000 0.775 162 E CB 3.082 32.980 29.700 0.331 0.000 1.207 162 E HN 0.491 nan 8.360 nan 0.000 0.420 163 I N 2.445 123.207 120.570 0.320 0.000 2.378 163 I HA 0.337 4.507 4.170 0.000 0.000 0.291 163 I C -1.232 175.089 176.117 0.339 0.000 0.992 163 I CA -0.923 60.577 61.300 0.333 0.000 1.154 163 I CB 0.950 39.112 38.000 0.270 0.000 1.315 163 I HN 0.497 nan 8.210 nan 0.000 0.448 164 Y N 6.408 126.899 120.300 0.319 0.000 2.354 164 Y HA 0.278 4.828 4.550 0.000 0.000 0.330 164 Y C 0.413 176.454 175.900 0.235 0.000 1.011 164 Y CA -1.037 57.191 58.100 0.213 0.000 1.099 164 Y CB 1.155 39.759 38.460 0.240 0.000 1.179 164 Y HN 0.714 nan 8.280 nan 0.000 0.442 165 N N 3.908 122.435 118.700 -0.288 0.000 2.716 165 N HA -0.227 4.513 4.740 0.000 0.000 0.250 165 N C -0.439 175.105 175.510 0.057 0.000 1.033 165 N CA 1.681 54.660 53.050 -0.118 0.000 0.727 165 N CB -0.598 37.875 38.487 -0.024 0.000 0.950 165 N HN 0.780 nan 8.380 nan 0.000 0.541 166 E N -2.225 118.014 120.200 0.065 0.000 2.791 166 E HA -0.240 4.110 4.350 0.000 0.000 0.271 166 E C -0.759 175.877 176.600 0.060 0.000 1.044 166 E CA 1.380 57.816 56.400 0.062 0.000 0.814 166 E CB -1.557 28.160 29.700 0.029 0.000 1.400 166 E HN 0.842 nan 8.360 nan 0.000 0.423 167 E N -0.420 119.852 120.200 0.119 0.000 2.227 167 E HA 0.525 4.875 4.350 0.000 0.000 0.268 167 E C -0.385 176.157 176.600 -0.096 0.000 0.907 167 E CA -1.105 55.282 56.400 -0.022 0.000 0.786 167 E CB 1.323 31.023 29.700 0.000 0.000 1.191 167 E HN -0.155 nan 8.360 nan 0.000 0.411 168 L N 2.464 123.499 121.223 -0.313 0.000 2.295 168 L HA 0.477 4.817 4.340 0.000 0.000 0.285 168 L C -1.008 175.566 176.870 -0.494 0.000 1.035 168 L CA -0.047 54.664 54.840 -0.216 0.000 0.806 168 L CB 0.257 42.249 42.059 -0.111 0.000 1.214 168 L HN 0.451 nan 8.230 nan 0.000 0.426 169 F N 0.872 120.884 119.950 0.102 0.000 2.563 169 F HA 0.393 4.921 4.527 0.000 0.000 0.316 169 F C 0.069 175.908 175.800 0.065 0.000 1.076 169 F CA -0.955 57.095 58.000 0.083 0.000 0.921 169 F CB 1.815 40.880 39.000 0.108 0.000 1.209 169 F HN 0.319 nan 8.300 nan 0.000 0.462 170 D N 2.700 123.223 120.400 0.206 0.000 2.427 170 D HA 0.219 4.859 4.640 0.000 0.000 0.226 170 D C -0.005 176.357 176.300 0.103 0.000 1.076 170 D CA -0.152 53.916 54.000 0.112 0.000 0.849 170 D CB 1.174 42.010 40.800 0.060 0.000 1.052 170 D HN 0.342 nan 8.370 nan 0.000 0.515 171 L N 4.359 125.636 121.223 0.090 0.000 2.645 171 L HA 0.176 4.517 4.340 0.000 0.000 0.234 171 L C 1.248 178.130 176.870 0.020 0.000 1.165 171 L CA 0.451 55.325 54.840 0.057 0.000 0.944 171 L CB -0.370 41.737 42.059 0.079 0.000 1.149 171 L HN 0.566 nan 8.230 nan 0.000 0.446 172 L N -1.695 119.530 121.223 0.004 0.000 2.902 172 L HA 0.159 4.499 4.340 0.000 0.000 0.254 172 L C 1.065 177.927 176.870 -0.013 0.000 1.115 172 L CA -0.018 54.812 54.840 -0.016 0.000 0.947 172 L CB 0.442 42.474 42.059 -0.045 0.000 1.369 172 L HN 0.252 nan 8.230 nan 0.000 0.538 173 N N 3.766 122.464 118.700 -0.004 0.000 2.429 173 N HA 0.002 4.742 4.740 0.000 0.000 0.271 173 N C -1.745 173.763 175.510 -0.003 0.000 1.272 173 N CA -0.812 52.237 53.050 -0.001 0.000 0.921 173 N CB 1.033 39.525 38.487 0.008 0.000 1.128 173 N HN 0.006 nan 8.380 nan 0.000 0.481 174 P HA 0.099 nan 4.420 nan 0.000 0.256 174 P C -0.464 176.832 177.300 -0.008 0.000 1.384 174 P CA 0.165 63.259 63.100 -0.011 0.000 0.879 174 P CB 0.394 32.086 31.700 -0.013 0.000 1.403 175 S N -1.087 114.611 115.700 -0.003 0.000 2.730 175 S HA 0.169 4.640 4.470 0.000 0.000 0.244 175 S C 0.528 175.130 174.600 0.002 0.000 1.022 175 S CA -0.303 57.896 58.200 -0.001 0.000 1.014 175 S CB 0.267 63.467 63.200 -0.000 0.000 0.963 175 S HN 0.288 nan 8.310 nan 0.000 0.540 176 S N 1.535 117.238 115.700 0.005 0.000 2.569 176 S HA 0.697 5.167 4.470 0.000 0.000 0.280 176 S C -1.417 173.191 174.600 0.013 0.000 1.111 176 S CA -1.026 57.181 58.200 0.013 0.000 0.887 176 S CB 1.675 64.888 63.200 0.022 0.000 1.095 176 S HN 0.207 nan 8.310 nan 0.000 0.476 177 D N -0.251 120.158 120.400 0.016 0.000 2.387 177 D HA 0.393 5.033 4.640 0.000 0.000 0.255 177 D C 1.409 177.731 176.300 0.037 0.000 1.081 177 D CA -0.801 53.203 54.000 0.006 0.000 0.994 177 D CB 0.693 41.489 40.800 -0.006 0.000 1.127 177 D HN 0.617 nan 8.370 nan 0.000 0.513 178 V N -1.736 118.179 119.914 0.002 0.000 3.383 178 V HA -0.065 4.055 4.120 0.000 0.000 0.272 178 V C 1.012 177.187 176.094 0.134 0.000 1.181 178 V CA 1.066 63.382 62.300 0.026 0.000 1.171 178 V CB -1.037 30.659 31.823 -0.212 0.000 0.800 178 V HN 0.487 nan 8.190 nan 0.000 0.515 179 S N 0.091 115.855 115.700 0.107 0.000 2.558 179 S HA 0.149 4.619 4.470 0.000 0.000 0.217 179 S C 0.637 175.338 174.600 0.169 0.000 0.975 179 S CA 0.068 58.350 58.200 0.138 0.000 0.912 179 S CB -0.165 63.067 63.200 0.054 0.000 0.776 179 S HN 0.796 nan 8.310 nan 0.000 0.526 180 E N 2.979 123.269 120.200 0.150 0.000 2.014 180 E HA 0.161 4.511 4.350 0.000 0.000 0.275 180 E C 0.000 176.603 176.600 0.005 0.000 0.997 180 E CA -0.388 56.054 56.400 0.071 0.000 0.804 180 E CB 0.603 30.332 29.700 0.048 0.000 1.090 180 E HN 0.413 nan 8.360 nan 0.000 0.401 181 R N 3.080 123.504 120.500 -0.127 0.000 2.531 181 R HA 0.411 4.751 4.340 0.000 0.000 0.273 181 R C -0.380 175.790 176.300 -0.216 0.000 1.070 181 R CA -0.600 55.264 56.100 -0.394 0.000 1.112 181 R CB 0.741 30.765 30.300 -0.458 0.000 1.049 181 R HN 0.287 nan 8.270 nan 0.000 0.508 182 L N 1.684 122.770 121.223 -0.228 0.000 2.360 182 L HA 0.308 4.649 4.340 0.000 0.000 0.271 182 L C 0.253 177.055 176.870 -0.113 0.000 1.057 182 L CA -0.877 53.898 54.840 -0.108 0.000 0.803 182 L CB 1.458 43.478 42.059 -0.066 0.000 1.207 182 L HN 0.580 nan 8.230 nan 0.000 0.445 183 Q N 1.981 121.745 119.800 -0.061 0.000 2.222 183 Q HA 0.592 4.932 4.340 0.000 0.000 0.252 183 Q C -0.807 175.083 176.000 -0.183 0.000 0.926 183 Q CA -0.331 55.372 55.803 -0.166 0.000 0.899 183 Q CB 2.562 31.217 28.738 -0.138 0.000 1.250 183 Q HN 0.481 nan 8.270 nan 0.000 0.441 184 M N 2.583 121.942 119.600 -0.403 0.000 2.321 184 M HA 0.575 5.055 4.480 0.000 0.000 0.315 184 M C -1.892 174.129 176.300 -0.464 0.000 1.052 184 M CA -0.462 54.692 55.300 -0.243 0.000 0.936 184 M CB 1.012 33.535 32.600 -0.130 0.000 1.639 184 M HN 0.578 nan 8.290 nan 0.000 0.433 185 F N 0.741 120.688 119.950 -0.005 0.000 2.620 185 F HA 0.497 5.024 4.527 0.000 0.000 0.320 185 F C -0.152 175.646 175.800 -0.002 0.000 1.069 185 F CA -0.958 57.040 58.000 -0.003 0.000 0.953 185 F CB 1.118 40.116 39.000 -0.004 0.000 1.322 185 F HN 0.438 nan 8.300 nan 0.000 0.479 186 D N 0.717 121.235 120.400 0.197 0.000 2.345 186 D HA 0.030 4.670 4.640 0.000 0.000 0.247 186 D C -0.857 175.499 176.300 0.093 0.000 1.108 186 D CA 0.178 54.241 54.000 0.106 0.000 0.894 186 D CB 1.195 42.040 40.800 0.075 0.000 1.203 186 D HN 0.401 nan 8.370 nan 0.000 0.430 187 D N 2.275 122.708 120.400 0.055 0.000 2.365 187 D HA 0.075 4.715 4.640 0.000 0.000 0.237 187 D C -1.280 175.031 176.300 0.019 0.000 1.190 187 D CA -1.995 52.024 54.000 0.032 0.000 0.867 187 D CB 1.279 42.092 40.800 0.022 0.000 1.050 187 D HN 0.068 nan 8.370 nan 0.000 0.491 188 P HA -0.158 nan 4.420 nan 0.000 0.221 188 P C 0.963 178.264 177.300 0.002 0.000 1.145 188 P CA 0.855 63.959 63.100 0.006 0.000 0.795 188 P CB 0.781 32.479 31.700 -0.003 0.000 0.775 189 R N 0.717 121.217 120.500 -0.001 0.000 2.027 189 R HA 0.030 4.371 4.340 0.000 0.000 0.191 189 R C 1.204 177.503 176.300 -0.001 0.000 1.221 189 R CA 0.566 56.665 56.100 -0.002 0.000 1.133 189 R CB -0.800 29.498 30.300 -0.003 0.000 0.770 189 R HN 0.272 nan 8.270 nan 0.000 0.515 190 N N 3.611 122.309 118.700 -0.002 0.000 2.442 190 N HA -0.010 4.730 4.740 0.000 0.000 0.265 190 N C -0.799 174.706 175.510 -0.007 0.000 1.138 190 N CA -0.038 53.009 53.050 -0.005 0.000 0.956 190 N CB 0.733 39.215 38.487 -0.007 0.000 1.067 190 N HN 0.247 nan 8.380 nan 0.000 0.474 191 K N 1.958 122.352 120.400 -0.009 0.000 2.344 191 K HA -0.051 4.269 4.320 0.000 0.000 0.260 191 K C 0.306 176.888 176.600 -0.030 0.000 0.988 191 K CA -0.447 55.832 56.287 -0.012 0.000 0.909 191 K CB 0.509 33.003 32.500 -0.010 0.000 0.968 191 K HN 0.740 nan 8.250 nan 0.000 0.505 192 R N -1.200 119.277 120.500 -0.040 0.000 3.301 192 R HA -0.205 4.135 4.340 0.000 0.000 0.249 192 R C -0.582 175.672 176.300 -0.076 0.000 0.964 192 R CA 0.875 56.926 56.100 -0.082 0.000 0.653 192 R CB -2.518 27.697 30.300 -0.142 0.000 1.043 192 R HN 0.841 nan 8.270 nan 0.000 0.454 193 G N -0.715 108.063 108.800 -0.037 0.000 2.672 193 G HA2 0.710 4.670 3.960 0.000 0.000 0.292 193 G HA3 0.710 4.670 3.960 0.000 0.000 0.292 193 G C -0.570 174.332 174.900 0.003 0.000 1.375 193 G CA -0.434 44.653 45.100 -0.022 0.000 0.890 193 G HN 0.783 nan 8.290 nan 0.000 0.476 194 V N -2.094 117.828 119.914 0.015 0.000 3.141 194 V HA 0.809 4.929 4.120 0.000 0.000 0.312 194 V C -0.657 175.470 176.094 0.055 0.000 1.157 194 V CA -1.279 61.046 62.300 0.041 0.000 1.041 194 V CB 1.945 33.790 31.823 0.036 0.000 1.071 194 V HN 0.701 nan 8.190 nan 0.000 0.441 195 I N 1.944 122.573 120.570 0.098 0.000 2.418 195 I HA 0.472 4.642 4.170 0.000 0.000 0.287 195 I C -1.228 174.982 176.117 0.154 0.000 1.008 195 I CA -0.456 60.907 61.300 0.105 0.000 1.104 195 I CB 1.927 39.984 38.000 0.095 0.000 1.264 195 I HN 0.497 nan 8.210 nan 0.000 0.438 196 I N 6.838 127.467 120.570 0.099 0.000 2.291 196 I HA 0.150 4.320 4.170 0.000 0.000 0.290 196 I C 0.505 176.684 176.117 0.104 0.000 1.050 196 I CA -0.229 61.128 61.300 0.094 0.000 1.245 196 I CB 0.670 38.697 38.000 0.045 0.000 1.405 196 I HN 0.423 nan 8.210 nan 0.000 0.478 197 K N 5.604 126.110 120.400 0.176 0.000 2.412 197 K HA 0.311 4.632 4.320 0.000 0.000 0.284 197 K C 1.141 177.788 176.600 0.078 0.000 1.046 197 K CA 0.914 57.285 56.287 0.140 0.000 0.999 197 K CB 0.075 32.731 32.500 0.259 0.000 0.941 197 K HN 0.890 nan 8.250 nan 0.000 0.474 198 G N 3.499 112.325 108.800 0.043 0.000 2.175 198 G HA2 -0.251 3.709 3.960 0.000 0.000 0.244 198 G HA3 -0.251 3.709 3.960 0.000 0.000 0.244 198 G C 0.042 174.952 174.900 0.018 0.000 0.982 198 G CA -0.093 45.023 45.100 0.026 0.000 0.641 198 G HN 0.592 nan 8.290 nan 0.000 0.527 199 L N 1.482 122.716 121.223 0.019 0.000 2.462 199 L HA 0.276 4.616 4.340 0.000 0.000 0.272 199 L C 0.211 177.080 176.870 -0.002 0.000 1.166 199 L CA -0.142 54.703 54.840 0.009 0.000 0.880 199 L CB 0.461 42.526 42.059 0.009 0.000 1.142 199 L HN 0.138 nan 8.230 nan 0.000 0.473 200 E N 4.600 124.795 120.200 -0.009 0.000 2.301 200 E HA 0.220 4.570 4.350 0.000 0.000 0.275 200 E C -0.862 175.717 176.600 -0.035 0.000 1.030 200 E CA -0.179 56.210 56.400 -0.018 0.000 0.852 200 E CB 1.309 31.000 29.700 -0.015 0.000 1.060 200 E HN 0.497 nan 8.360 nan 0.000 0.401 201 E N 2.427 122.606 120.200 -0.035 0.000 2.141 201 E HA 0.280 4.630 4.350 0.000 0.000 0.259 201 E C -0.636 175.937 176.600 -0.045 0.000 0.883 201 E CA -0.627 55.745 56.400 -0.046 0.000 0.744 201 E CB 1.085 30.765 29.700 -0.034 0.000 1.150 201 E HN 0.224 nan 8.360 nan 0.000 0.420 202 I N 2.435 122.972 120.570 -0.056 0.000 2.371 202 I HA 0.057 4.227 4.170 0.000 0.000 0.290 202 I C 0.535 176.617 176.117 -0.057 0.000 1.028 202 I CA 0.131 61.403 61.300 -0.045 0.000 1.345 202 I CB 1.284 39.262 38.000 -0.038 0.000 1.407 202 I HN 0.307 nan 8.210 nan 0.000 0.501 203 T N 5.973 120.470 114.554 -0.096 0.000 2.832 203 T HA 0.321 4.671 4.350 0.000 0.000 0.296 203 T C 0.013 174.561 174.700 -0.252 0.000 0.968 203 T CA -0.357 61.627 62.100 -0.195 0.000 1.107 203 T CB 0.666 69.338 68.868 -0.327 0.000 0.916 203 T HN 0.231 nan 8.240 nan 0.000 0.517 204 V N 5.054 124.906 119.914 -0.105 0.000 2.277 204 V HA 0.163 4.283 4.120 0.000 0.000 0.269 204 V C 0.659 176.818 176.094 0.108 0.000 1.036 204 V CA -0.532 61.799 62.300 0.052 0.000 0.821 204 V CB 0.205 32.192 31.823 0.272 0.000 1.052 204 V HN 0.936 nan 8.190 nan 0.000 0.462 205 H N 2.887 122.038 119.070 0.136 0.000 2.421 205 H HA -0.026 4.530 4.556 0.000 0.000 0.298 205 H C 0.886 176.252 175.328 0.065 0.000 1.087 205 H CA 1.523 57.629 56.048 0.097 0.000 1.330 205 H CB 0.104 29.879 29.762 0.020 0.000 1.388 205 H HN 0.824 nan 8.280 nan 0.000 0.526 206 N N -2.097 116.541 118.700 -0.103 0.000 3.046 206 N HA 0.036 4.776 4.740 0.000 0.000 0.243 206 N C 0.195 175.079 175.510 -1.043 0.000 1.452 206 N CA -0.911 51.735 53.050 -0.673 0.000 0.882 206 N CB 1.142 39.490 38.487 -0.232 0.000 1.425 206 N HN -0.189 nan 8.380 nan 0.000 0.517 207 K N -0.507 119.161 120.400 -1.220 0.000 2.089 207 K HA -0.169 4.151 4.320 0.000 0.000 0.210 207 K C -0.381 176.221 176.600 0.003 0.000 1.048 207 K CA 1.827 57.811 56.287 -0.505 0.000 0.926 207 K CB -0.560 31.811 32.500 -0.216 0.000 0.714 207 K HN 0.652 nan 8.250 nan 0.000 0.448 208 D N 0.627 121.022 120.400 -0.010 0.000 2.332 208 D HA -0.042 4.599 4.640 0.000 0.000 0.244 208 D C 0.936 177.280 176.300 0.073 0.000 1.136 208 D CA 0.477 54.555 54.000 0.130 0.000 0.884 208 D CB 0.343 41.194 40.800 0.086 0.000 0.906 208 D HN 0.478 nan 8.370 nan 0.000 0.520 209 E N -0.641 119.562 120.200 0.006 0.000 2.541 209 E HA 0.016 4.366 4.350 0.000 0.000 0.219 209 E C 1.620 178.204 176.600 -0.028 0.000 0.922 209 E CA 0.035 56.437 56.400 0.004 0.000 1.095 209 E CB 0.666 30.382 29.700 0.027 0.000 1.112 209 E HN -0.109 nan 8.360 nan 0.000 0.516 210 V N 1.047 120.930 119.914 -0.052 0.000 2.220 210 V HA -0.289 3.831 4.120 0.000 0.000 0.246 210 V C 2.036 177.940 176.094 -0.317 0.000 1.049 210 V CA 2.141 64.364 62.300 -0.130 0.000 1.003 210 V CB -0.721 31.030 31.823 -0.120 0.000 0.634 210 V HN 0.417 nan 8.190 nan 0.000 0.444 211 Y N 1.682 121.479 120.300 -0.837 0.000 2.069 211 Y HA -0.370 4.180 4.550 0.000 0.000 0.278 211 Y C 2.919 178.600 175.900 -0.366 0.000 1.175 211 Y CA 2.408 60.014 58.100 -0.822 0.000 1.134 211 Y CB -0.779 37.018 38.460 -1.105 0.000 0.965 211 Y HN 0.545 nan 8.280 nan 0.000 0.498 212 Q N -0.596 119.036 119.800 -0.280 0.000 2.170 212 Q HA -0.181 4.159 4.340 0.000 0.000 0.203 212 Q C 2.154 178.030 176.000 -0.207 0.000 0.976 212 Q CA 2.196 57.847 55.803 -0.253 0.000 0.858 212 Q CB -0.754 27.922 28.738 -0.104 0.000 0.907 212 Q HN 0.588 nan 8.270 nan 0.000 0.433 213 I N 1.041 121.524 120.570 -0.145 0.000 2.226 213 I HA -0.263 3.907 4.170 0.000 0.000 0.245 213 I C 2.383 178.451 176.117 -0.082 0.000 1.100 213 I CA 1.073 62.329 61.300 -0.074 0.000 1.374 213 I CB -0.303 37.692 38.000 -0.009 0.000 1.057 213 I HN 0.219 nan 8.210 nan 0.000 0.413 214 L N 0.284 121.425 121.223 -0.137 0.000 2.093 214 L HA -0.181 4.159 4.340 0.000 0.000 0.208 214 L C 2.458 179.205 176.870 -0.206 0.000 1.085 214 L CA 1.422 56.189 54.840 -0.121 0.000 0.755 214 L CB -0.688 41.269 42.059 -0.170 0.000 0.904 214 L HN 0.273 nan 8.230 nan 0.000 0.435 215 E N 0.262 120.233 120.200 -0.381 0.000 2.110 215 E HA -0.258 4.092 4.350 0.000 0.000 0.193 215 E C 2.078 178.569 176.600 -0.182 0.000 0.988 215 E CA 1.030 57.221 56.400 -0.348 0.000 0.804 215 E CB 0.029 29.448 29.700 -0.470 0.000 0.745 215 E HN 0.201 nan 8.360 nan 0.000 0.458 216 K N 0.661 120.973 120.400 -0.146 0.000 2.032 216 K HA -0.118 4.203 4.320 0.000 0.000 0.209 216 K C 2.010 178.573 176.600 -0.061 0.000 1.048 216 K CA 1.582 57.816 56.287 -0.088 0.000 0.927 216 K CB -0.708 31.751 32.500 -0.067 0.000 0.712 216 K HN 0.170 nan 8.250 nan 0.000 0.441 217 G N -0.318 108.457 108.800 -0.043 0.000 2.422 217 G HA2 -0.222 3.738 3.960 0.000 0.000 0.218 217 G HA3 -0.222 3.738 3.960 0.000 0.000 0.218 217 G C 1.589 176.480 174.900 -0.014 0.000 1.146 217 G CA 0.948 46.045 45.100 -0.006 0.000 0.769 217 G HN 0.432 nan 8.290 nan 0.000 0.547 218 A N 1.138 123.935 122.820 -0.038 0.000 1.898 218 A HA 0.301 4.622 4.320 0.000 0.000 0.216 218 A C 2.804 180.360 177.584 -0.047 0.000 1.181 218 A CA 2.179 54.194 52.037 -0.036 0.000 0.620 218 A CB -0.733 18.234 19.000 -0.055 0.000 0.819 218 A HN 0.716 nan 8.150 nan 0.000 0.442 219 A N -0.300 122.483 122.820 -0.061 0.000 1.873 219 A HA -0.141 4.179 4.320 0.000 0.000 0.215 219 A C 2.131 179.672 177.584 -0.072 0.000 1.186 219 A CA 1.935 53.934 52.037 -0.063 0.000 0.616 219 A CB -0.452 18.511 19.000 -0.062 0.000 0.823 219 A HN 0.516 nan 8.150 nan 0.000 0.442 220 K N -0.628 119.731 120.400 -0.068 0.000 2.147 220 K HA -0.122 4.198 4.320 0.000 0.000 0.205 220 K C 2.278 178.800 176.600 -0.131 0.000 1.049 220 K CA 1.298 57.536 56.287 -0.083 0.000 0.936 220 K CB -0.142 32.325 32.500 -0.055 0.000 0.722 220 K HN 0.417 nan 8.250 nan 0.000 0.446 221 R N -0.295 120.142 120.500 -0.105 0.000 2.081 221 R HA -0.087 4.253 4.340 0.000 0.000 0.235 221 R C 1.893 178.078 176.300 -0.192 0.000 1.131 221 R CA 1.912 57.930 56.100 -0.136 0.000 0.960 221 R CB -0.188 30.102 30.300 -0.017 0.000 0.856 221 R HN 0.185 nan 8.270 nan 0.000 0.436 222 T N -0.398 114.082 114.554 -0.123 0.000 2.788 222 T HA -0.156 4.194 4.350 0.000 0.000 0.268 222 T C 1.763 176.370 174.700 -0.156 0.000 1.044 222 T CA 1.878 63.910 62.100 -0.112 0.000 1.139 222 T CB -0.297 68.528 68.868 -0.073 0.000 0.867 222 T HN 0.569 nan 8.240 nan 0.000 0.454 223 T N 0.369 114.818 114.554 -0.175 0.000 2.942 223 T HA 0.209 4.559 4.350 0.000 0.000 0.265 223 T C 2.262 176.787 174.700 -0.291 0.000 1.062 223 T CA 0.842 62.831 62.100 -0.184 0.000 1.139 223 T CB -0.413 68.367 68.868 -0.146 0.000 0.883 223 T HN 0.299 nan 8.240 nan 0.000 0.468 224 A N 1.725 124.283 122.820 -0.437 0.000 1.972 224 A HA 0.384 4.704 4.320 0.000 0.000 0.219 224 A C 2.759 179.879 177.584 -0.774 0.000 1.169 224 A CA 1.632 53.208 52.037 -0.769 0.000 0.635 224 A CB -1.274 17.001 19.000 -1.210 0.000 0.810 224 A HN 0.741 nan 8.150 nan 0.000 0.446 225 A N -0.626 121.886 122.820 -0.513 0.000 1.969 225 A HA -0.061 4.260 4.320 0.000 0.000 0.218 225 A C 2.395 179.877 177.584 -0.170 0.000 1.169 225 A CA 2.279 54.171 52.037 -0.243 0.000 0.635 225 A CB -1.075 17.864 19.000 -0.102 0.000 0.810 225 A HN 0.726 nan 8.150 nan 0.000 0.445 226 T N -2.575 111.873 114.554 -0.177 0.000 3.043 226 T HA 0.013 4.363 4.350 0.000 0.000 0.263 226 T C 1.593 176.211 174.700 -0.138 0.000 1.094 226 T CA 1.289 63.316 62.100 -0.123 0.000 1.127 226 T CB -0.186 68.623 68.868 -0.100 0.000 0.905 226 T HN 0.155 nan 8.240 nan 0.000 0.490 227 L N -0.011 121.088 121.223 -0.208 0.000 2.307 227 L HA 0.582 4.922 4.340 0.000 0.000 0.211 227 L C 0.416 177.149 176.870 -0.230 0.000 1.099 227 L CA 0.942 55.658 54.840 -0.207 0.000 0.816 227 L CB -0.321 41.586 42.059 -0.253 0.000 0.952 227 L HN 0.352 nan 8.230 nan 0.000 0.455 228 M N -0.005 119.410 119.600 -0.307 0.000 2.395 228 M HA 0.277 4.757 4.480 0.000 0.000 0.307 228 M C -0.496 175.716 176.300 -0.146 0.000 1.091 228 M CA -0.249 54.835 55.300 -0.360 0.000 0.919 228 M CB 1.823 33.879 32.600 -0.907 0.000 1.662 228 M HN -0.039 nan 8.290 nan 0.000 0.440 229 N N 1.645 120.351 118.700 0.009 0.000 2.468 229 N HA 0.336 5.077 4.740 0.000 0.000 0.265 229 N C 0.278 175.893 175.510 0.174 0.000 1.199 229 N CA 0.050 53.156 53.050 0.093 0.000 0.928 229 N CB 0.613 39.165 38.487 0.108 0.000 1.059 229 N HN 0.936 nan 8.380 nan 0.000 0.467 230 A N 1.475 124.363 122.820 0.113 0.000 2.640 230 A HA -0.277 4.043 4.320 0.000 0.000 0.300 230 A C 0.841 178.527 177.584 0.170 0.000 1.499 230 A CA 0.703 52.805 52.037 0.108 0.000 0.759 230 A CB -2.347 16.696 19.000 0.072 0.000 1.048 230 A HN 0.919 nan 8.150 nan 0.000 0.450 231 Y N 1.351 121.678 120.300 0.044 0.000 2.128 231 Y HA -0.261 4.289 4.550 0.000 0.000 0.284 231 Y C 2.589 178.524 175.900 0.058 0.000 1.154 231 Y CA 3.119 61.248 58.100 0.048 0.000 1.149 231 Y CB -0.215 38.154 38.460 -0.151 0.000 0.976 231 Y HN 0.951 nan 8.280 nan 0.000 0.505 232 S N -1.796 113.952 115.700 0.080 0.000 2.447 232 S HA -0.131 4.339 4.470 0.000 0.000 0.233 232 S C 1.915 176.463 174.600 -0.086 0.000 1.006 232 S CA 1.244 59.441 58.200 -0.006 0.000 0.957 232 S CB -0.483 62.755 63.200 0.063 0.000 0.773 232 S HN 0.386 nan 8.310 nan 0.000 0.507 233 S N 1.595 117.252 115.700 -0.070 0.000 2.421 233 S HA 0.212 4.682 4.470 0.000 0.000 0.224 233 S C 1.840 176.341 174.600 -0.165 0.000 1.035 233 S CA 0.170 58.311 58.200 -0.098 0.000 0.953 233 S CB -0.063 63.102 63.200 -0.058 0.000 0.810 233 S HN 0.556 nan 8.310 nan 0.000 0.497 234 R N 1.484 121.883 120.500 -0.169 0.000 2.290 234 R HA 0.204 4.545 4.340 0.000 0.000 0.197 234 R C 0.654 176.706 176.300 -0.413 0.000 0.913 234 R CA 0.132 56.076 56.100 -0.261 0.000 1.040 234 R CB 0.253 30.420 30.300 -0.221 0.000 0.992 234 R HN 0.346 nan 8.270 nan 0.000 0.500 235 S N 0.145 115.589 115.700 -0.427 0.000 2.687 235 S HA 0.293 4.763 4.470 0.000 0.000 0.283 235 S C -0.339 173.972 174.600 -0.481 0.000 1.170 235 S CA -0.818 57.110 58.200 -0.453 0.000 1.008 235 S CB 1.279 64.091 63.200 -0.645 0.000 1.026 235 S HN 0.104 nan 8.310 nan 0.000 0.541 236 H N 1.068 120.114 119.070 -0.040 0.000 2.466 236 H HA 0.541 5.097 4.556 0.000 0.000 0.338 236 H C -0.446 174.922 175.328 0.066 0.000 1.091 236 H CA -0.475 55.590 56.048 0.029 0.000 1.207 236 H CB 1.667 31.470 29.762 0.068 0.000 1.466 236 H HN 0.818 nan 8.280 nan 0.000 0.493 237 S N 1.899 117.706 115.700 0.178 0.000 2.478 237 S HA 0.482 4.952 4.470 0.000 0.000 0.312 237 S C -0.350 174.355 174.600 0.175 0.000 1.094 237 S CA -0.830 57.472 58.200 0.171 0.000 1.081 237 S CB 1.419 64.709 63.200 0.150 0.000 1.007 237 S HN 0.266 nan 8.310 nan 0.000 0.475 238 V N 4.349 124.359 119.914 0.159 0.000 2.326 238 V HA 0.451 4.571 4.120 0.000 0.000 0.281 238 V C -0.994 175.178 176.094 0.131 0.000 1.015 238 V CA -0.600 61.775 62.300 0.125 0.000 0.823 238 V CB 0.292 32.166 31.823 0.084 0.000 1.009 238 V HN 0.894 nan 8.190 nan 0.000 0.436 239 F N 4.112 124.077 119.950 0.024 0.000 2.385 239 F HA 0.679 5.206 4.527 0.000 0.000 0.360 239 F C 0.433 176.238 175.800 0.009 0.000 1.122 239 F CA -0.064 57.950 58.000 0.023 0.000 1.090 239 F CB 1.303 40.316 39.000 0.023 0.000 1.150 239 F HN 0.424 nan 8.300 nan 0.000 0.472 240 S N 4.626 120.266 115.700 -0.100 0.000 2.537 240 S HA 0.712 5.182 4.470 0.000 0.000 0.301 240 S C -1.137 173.450 174.600 -0.022 0.000 1.092 240 S CA -0.769 57.433 58.200 0.003 0.000 1.048 240 S CB 1.976 65.153 63.200 -0.039 0.000 1.053 240 S HN 0.580 nan 8.310 nan 0.000 0.501 241 V N 3.251 123.223 119.914 0.098 0.000 2.482 241 V HA 0.593 4.713 4.120 0.000 0.000 0.295 241 V C -0.935 175.195 176.094 0.060 0.000 1.026 241 V CA -0.090 62.275 62.300 0.108 0.000 0.856 241 V CB 1.557 33.502 31.823 0.203 0.000 1.001 241 V HN 0.917 nan 8.190 nan 0.000 0.424 242 T N 8.385 122.968 114.554 0.049 0.000 2.794 242 T HA 0.644 4.994 4.350 0.000 0.000 0.280 242 T C -0.333 174.412 174.700 0.074 0.000 0.987 242 T CA -0.136 61.993 62.100 0.049 0.000 0.993 242 T CB 1.133 70.044 68.868 0.071 0.000 0.939 242 T HN 0.564 nan 8.240 nan 0.000 0.449 243 I N 3.110 123.697 120.570 0.029 0.000 2.382 243 I HA 0.299 4.469 4.170 0.000 0.000 0.285 243 I C -0.491 175.638 176.117 0.020 0.000 1.007 243 I CA -0.837 60.490 61.300 0.046 0.000 1.142 243 I CB 1.046 39.026 38.000 -0.033 0.000 1.289 243 I HN 0.593 nan 8.210 nan 0.000 0.453 244 H N 6.859 125.957 119.070 0.048 0.000 2.594 244 H HA 0.561 5.117 4.556 0.000 0.000 0.304 244 H C -0.527 174.851 175.328 0.083 0.000 1.068 244 H CA 0.085 56.157 56.048 0.041 0.000 1.308 244 H CB 0.971 30.750 29.762 0.029 0.000 1.409 244 H HN 0.447 nan 8.280 nan 0.000 0.460 245 M N 2.644 122.311 119.600 0.111 0.000 2.535 245 M HA 0.355 4.835 4.480 0.000 0.000 0.314 245 M C -0.460 175.888 176.300 0.080 0.000 1.153 245 M CA -0.694 54.676 55.300 0.117 0.000 0.924 245 M CB 2.473 35.100 32.600 0.045 0.000 1.710 245 M HN 0.362 nan 8.290 nan 0.000 0.451 246 K N 2.290 122.746 120.400 0.092 0.000 2.701 246 K HA 0.263 4.583 4.320 0.000 0.000 0.212 246 K C -1.193 175.443 176.600 0.059 0.000 1.035 246 K CA -0.189 56.134 56.287 0.061 0.000 1.048 246 K CB 1.155 33.690 32.500 0.058 0.000 1.234 246 K HN 0.739 nan 8.250 nan 0.000 0.540 247 E N 1.521 121.745 120.200 0.040 0.000 2.343 247 E HA 0.187 4.537 4.350 0.000 0.000 0.269 247 E C -1.026 175.591 176.600 0.027 0.000 1.047 247 E CA -0.127 56.294 56.400 0.035 0.000 0.874 247 E CB 1.116 30.826 29.700 0.017 0.000 1.033 247 E HN 0.322 nan 8.360 nan 0.000 0.409 248 T N 3.376 117.947 114.554 0.029 0.000 2.963 248 T HA 0.155 4.505 4.350 0.000 0.000 0.328 248 T C -0.288 174.424 174.700 0.020 0.000 1.048 248 T CA -0.693 61.420 62.100 0.023 0.000 1.033 248 T CB 0.995 69.878 68.868 0.025 0.000 1.010 248 T HN 0.651 nan 8.240 nan 0.000 0.469 249 T N 1.059 115.622 114.554 0.014 0.000 2.734 249 T HA 0.133 4.484 4.350 0.000 0.000 0.314 249 T C 1.950 176.658 174.700 0.013 0.000 1.057 249 T CA -0.801 61.307 62.100 0.013 0.000 1.047 249 T CB 0.300 69.173 68.868 0.009 0.000 0.991 249 T HN 0.525 nan 8.240 nan 0.000 0.540 250 I N -1.287 119.291 120.570 0.013 0.000 3.010 250 I HA -0.056 4.114 4.170 0.000 0.000 0.271 250 I C 0.526 176.650 176.117 0.010 0.000 1.293 250 I CA 1.168 62.476 61.300 0.012 0.000 1.452 250 I CB -1.298 36.709 38.000 0.012 0.000 1.082 250 I HN 0.443 nan 8.210 nan 0.000 0.484 251 D N 1.999 122.405 120.400 0.009 0.000 2.290 251 D HA 0.206 4.846 4.640 0.000 0.000 0.224 251 D C 1.879 178.184 176.300 0.008 0.000 0.967 251 D CA 1.868 55.873 54.000 0.008 0.000 0.893 251 D CB 0.107 40.911 40.800 0.007 0.000 1.037 251 D HN 0.528 nan 8.370 nan 0.000 0.477 252 G N 0.637 109.443 108.800 0.009 0.000 2.789 252 G HA2 -0.129 3.831 3.960 0.000 0.000 0.218 252 G HA3 -0.129 3.831 3.960 0.000 0.000 0.218 252 G C -0.427 174.478 174.900 0.008 0.000 0.980 252 G CA -0.582 44.523 45.100 0.009 0.000 0.848 252 G HN 0.193 nan 8.290 nan 0.000 0.591 253 E N 0.985 121.189 120.200 0.007 0.000 2.313 253 E HA 0.471 4.821 4.350 0.000 0.000 0.276 253 E C -0.067 176.537 176.600 0.007 0.000 1.031 253 E CA -0.300 56.103 56.400 0.005 0.000 0.857 253 E CB 0.796 30.498 29.700 0.003 0.000 1.040 253 E HN 0.561 nan 8.360 nan 0.000 0.408 254 E N 2.717 122.920 120.200 0.006 0.000 2.129 254 E HA 0.302 4.653 4.350 0.000 0.000 0.268 254 E C -1.131 175.471 176.600 0.003 0.000 0.900 254 E CA -0.753 55.652 56.400 0.008 0.000 0.755 254 E CB 0.794 30.500 29.700 0.010 0.000 1.117 254 E HN 0.150 nan 8.360 nan 0.000 0.410 255 L N 4.251 125.476 121.223 0.002 0.000 2.276 255 L HA 0.380 4.720 4.340 0.000 0.000 0.286 255 L C -0.626 176.240 176.870 -0.007 0.000 1.024 255 L CA -1.064 53.771 54.840 -0.009 0.000 0.826 255 L CB 1.297 43.347 42.059 -0.015 0.000 1.211 255 L HN 0.604 nan 8.230 nan 0.000 0.422 256 V N 4.931 124.837 119.914 -0.013 0.000 2.304 256 V HA 0.332 4.452 4.120 0.000 0.000 0.269 256 V C 0.399 176.469 176.094 -0.041 0.000 1.036 256 V CA -0.591 61.704 62.300 -0.009 0.000 0.840 256 V CB 0.881 32.706 31.823 0.003 0.000 1.036 256 V HN 0.684 nan 8.190 nan 0.000 0.466 257 K N 4.986 125.354 120.400 -0.053 0.000 2.238 257 K HA 0.794 5.114 4.320 0.000 0.000 0.239 257 K C -0.982 175.536 176.600 -0.137 0.000 0.987 257 K CA -0.790 55.437 56.287 -0.100 0.000 0.857 257 K CB 2.698 35.137 32.500 -0.102 0.000 1.154 257 K HN 0.412 nan 8.250 nan 0.000 0.439 258 I N 1.350 121.809 120.570 -0.185 0.000 2.531 258 I HA 0.269 4.440 4.170 0.000 0.000 0.283 258 I C -0.458 175.548 176.117 -0.185 0.000 1.083 258 I CA -0.611 60.527 61.300 -0.269 0.000 1.071 258 I CB 2.048 39.818 38.000 -0.383 0.000 1.210 258 I HN 0.720 nan 8.210 nan 0.000 0.450 259 G N 4.605 113.323 108.800 -0.136 0.000 2.420 259 G HA2 0.663 4.623 3.960 0.000 0.000 0.331 259 G HA3 0.663 4.623 3.960 0.000 0.000 0.331 259 G C -1.284 173.588 174.900 -0.047 0.000 1.168 259 G CA -0.512 44.544 45.100 -0.073 0.000 0.936 259 G HN 0.481 nan 8.290 nan 0.000 0.479 260 K N 0.914 121.305 120.400 -0.016 0.000 2.507 260 K HA 0.516 4.837 4.320 0.000 0.000 0.251 260 K C -1.814 174.794 176.600 0.014 0.000 0.943 260 K CA -0.791 55.495 56.287 -0.001 0.000 0.794 260 K CB 1.967 34.464 32.500 -0.006 0.000 1.188 260 K HN 0.337 nan 8.250 nan 0.000 0.428 261 L N 4.062 125.301 121.223 0.027 0.000 2.325 261 L HA 0.478 4.818 4.340 0.000 0.000 0.281 261 L C -1.587 175.308 176.870 0.042 0.000 1.004 261 L CA -0.133 54.725 54.840 0.030 0.000 0.823 261 L CB 1.327 43.412 42.059 0.042 0.000 1.236 261 L HN 0.611 nan 8.230 nan 0.000 0.415 262 N N 5.820 124.519 118.700 -0.002 0.000 2.419 262 N HA 0.581 5.321 4.740 0.000 0.000 0.277 262 N C -1.297 174.187 175.510 -0.043 0.000 1.006 262 N CA -0.460 52.581 53.050 -0.014 0.000 0.923 262 N CB 1.445 39.884 38.487 -0.080 0.000 1.140 262 N HN 0.508 nan 8.380 nan 0.000 0.488 263 L N 2.800 124.048 121.223 0.041 0.000 2.294 263 L HA 0.495 4.835 4.340 0.000 0.000 0.283 263 L C -0.880 176.007 176.870 0.027 0.000 1.015 263 L CA -0.987 53.863 54.840 0.016 0.000 0.831 263 L CB 1.089 43.175 42.059 0.046 0.000 1.217 263 L HN 0.251 nan 8.230 nan 0.000 0.420 264 V N 1.524 121.406 119.914 -0.054 0.000 2.384 264 V HA 0.229 4.349 4.120 0.000 0.000 0.287 264 V C -0.261 175.917 176.094 0.139 0.000 1.020 264 V CA -0.534 61.784 62.300 0.030 0.000 0.850 264 V CB 1.893 33.669 31.823 -0.079 0.000 0.987 264 V HN 0.583 nan 8.190 nan 0.000 0.436 265 D N 5.468 125.957 120.400 0.147 0.000 2.485 265 D HA 0.312 4.952 4.640 0.000 0.000 0.221 265 D C 0.152 176.543 176.300 0.153 0.000 1.112 265 D CA -0.232 53.845 54.000 0.128 0.000 0.911 265 D CB 0.499 41.347 40.800 0.080 0.000 1.019 265 D HN 0.414 nan 8.370 nan 0.000 0.516 266 L N 1.679 123.032 121.223 0.217 0.000 2.499 266 L HA 0.190 4.530 4.340 0.000 0.000 0.281 266 L C 1.303 178.166 176.870 -0.011 0.000 1.234 266 L CA -0.550 54.447 54.840 0.261 0.000 0.839 266 L CB 0.256 42.475 42.059 0.266 0.000 1.104 266 L HN 0.335 nan 8.230 nan 0.000 0.500 267 A N 1.731 124.413 122.820 -0.231 0.000 2.466 267 A HA 0.383 4.703 4.320 0.000 0.000 0.238 267 A C 0.733 178.165 177.584 -0.253 0.000 1.074 267 A CA 0.126 51.924 52.037 -0.398 0.000 0.774 267 A CB -0.045 18.559 19.000 -0.660 0.000 1.015 267 A HN 0.847 nan 8.150 nan 0.000 0.498 268 G N 0.329 108.989 108.800 -0.234 0.000 2.265 268 G HA2 0.310 4.270 3.960 0.000 0.000 0.240 268 G HA3 0.310 4.270 3.960 0.000 0.000 0.240 268 G C 1.002 175.740 174.900 -0.271 0.000 1.270 268 G CA 0.382 45.341 45.100 -0.234 0.000 0.901 268 G HN 1.470 nan 8.290 nan 0.000 0.507 269 S N 0.958 116.419 115.700 -0.400 0.000 2.607 269 S HA -0.007 4.463 4.470 0.000 0.000 0.224 269 S C 0.935 175.402 174.600 -0.221 0.000 0.969 269 S CA 0.329 58.276 58.200 -0.422 0.000 0.927 269 S CB -0.143 62.549 63.200 -0.847 0.000 0.772 269 S HN 0.798 nan 8.310 nan 0.000 0.533 270 E N 1.981 122.079 120.200 -0.170 0.000 2.390 270 E HA 0.335 4.685 4.350 0.000 0.000 0.261 270 E C -0.445 176.112 176.600 -0.071 0.000 1.076 270 E CA -0.399 55.940 56.400 -0.101 0.000 0.905 270 E CB 0.477 30.126 29.700 -0.085 0.000 0.984 270 E HN 0.320 nan 8.360 nan 0.000 0.427 288 I N -0.986 119.567 120.570 -0.028 0.000 2.525 288 I HA 0.564 4.734 4.170 0.000 0.000 0.301 288 I C -1.066 175.026 176.117 -0.041 0.000 0.992 288 I CA -0.427 60.857 61.300 -0.026 0.000 1.162 288 I CB 1.782 39.776 38.000 -0.010 0.000 1.332 288 I HN 0.400 nan 8.210 nan 0.000 0.458 289 N N 3.393 122.076 118.700 -0.028 0.000 2.558 289 N HA 0.144 4.884 4.740 0.000 0.000 0.242 289 N C 0.614 176.139 175.510 0.025 0.000 0.979 289 N CA -0.443 52.599 53.050 -0.012 0.000 0.931 289 N CB 1.138 39.626 38.487 0.001 0.000 1.122 289 N HN 0.704 nan 8.380 nan 0.000 0.508 290 Q N 1.340 121.150 119.800 0.017 0.000 2.084 290 Q HA -0.053 4.287 4.340 0.000 0.000 0.202 290 Q C 1.216 177.229 176.000 0.022 0.000 0.978 290 Q CA 1.756 57.570 55.803 0.019 0.000 0.844 290 Q CB -0.055 28.691 28.738 0.012 0.000 0.898 290 Q HN 0.578 nan 8.270 nan 0.000 0.426 291 S N -0.181 115.537 115.700 0.030 0.000 2.383 291 S HA -0.089 4.381 4.470 0.000 0.000 0.227 291 S C 1.585 176.161 174.600 -0.041 0.000 1.026 291 S CA 0.961 59.133 58.200 -0.047 0.000 0.981 291 S CB -0.338 62.749 63.200 -0.188 0.000 0.818 291 S HN 0.368 nan 8.310 nan 0.000 0.472 292 L N 1.326 122.601 121.223 0.086 0.000 2.027 292 L HA 0.046 4.386 4.340 0.000 0.000 0.206 292 L C 1.949 178.868 176.870 0.082 0.000 1.074 292 L CA 1.414 56.323 54.840 0.116 0.000 0.745 292 L CB -0.763 41.385 42.059 0.147 0.000 0.898 292 L HN 0.189 nan 8.230 nan 0.000 0.433 293 L N -0.737 120.522 121.223 0.059 0.000 2.042 293 L HA -0.204 4.136 4.340 0.000 0.000 0.210 293 L C 2.454 179.347 176.870 0.039 0.000 1.076 293 L CA 2.251 57.122 54.840 0.051 0.000 0.749 293 L CB -1.370 40.709 42.059 0.032 0.000 0.893 293 L HN 0.313 nan 8.230 nan 0.000 0.432 294 T N -0.750 113.815 114.554 0.018 0.000 2.867 294 T HA -0.140 4.210 4.350 0.000 0.000 0.268 294 T C 1.809 176.499 174.700 -0.016 0.000 1.057 294 T CA 0.975 63.071 62.100 -0.006 0.000 1.136 294 T CB -0.246 68.616 68.868 -0.010 0.000 0.874 294 T HN 0.157 nan 8.240 nan 0.000 0.466 295 L N 1.788 123.014 121.223 0.004 0.000 2.046 295 L HA 0.103 4.443 4.340 0.000 0.000 0.208 295 L C 2.500 179.381 176.870 0.018 0.000 1.077 295 L CA 1.947 56.787 54.840 -0.001 0.000 0.747 295 L CB -1.203 40.865 42.059 0.014 0.000 0.896 295 L HN 0.268 nan 8.230 nan 0.000 0.432 296 G N -0.975 107.890 108.800 0.109 0.000 2.408 296 G HA2 -0.235 3.725 3.960 0.000 0.000 0.217 296 G HA3 -0.235 3.725 3.960 0.000 0.000 0.217 296 G C 1.747 176.625 174.900 -0.035 0.000 1.150 296 G CA 0.692 45.857 45.100 0.107 0.000 0.776 296 G HN 0.403 nan 8.290 nan 0.000 0.542 297 R N -0.353 120.129 120.500 -0.030 0.000 2.115 297 R HA 0.072 4.412 4.340 0.000 0.000 0.226 297 R C 2.583 178.804 176.300 -0.131 0.000 1.100 297 R CA 0.687 56.747 56.100 -0.068 0.000 0.980 297 R CB -0.335 29.937 30.300 -0.047 0.000 0.875 297 R HN 0.274 nan 8.270 nan 0.000 0.445 298 V N 1.181 121.001 119.914 -0.158 0.000 2.358 298 V HA -0.212 3.908 4.120 0.000 0.000 0.246 298 V C 2.166 178.129 176.094 -0.218 0.000 1.047 298 V CA 1.634 63.782 62.300 -0.252 0.000 1.035 298 V CB -0.283 31.392 31.823 -0.247 0.000 0.658 298 V HN 0.265 nan 8.190 nan 0.000 0.452 299 I N -0.237 120.220 120.570 -0.188 0.000 2.226 299 I HA -0.246 3.924 4.170 0.000 0.000 0.245 299 I C 2.543 178.541 176.117 -0.197 0.000 1.100 299 I CA 1.817 62.990 61.300 -0.212 0.000 1.374 299 I CB -0.590 37.219 38.000 -0.317 0.000 1.057 299 I HN 0.315 nan 8.210 nan 0.000 0.413 300 T N 0.736 115.182 114.554 -0.181 0.000 2.684 300 T HA -0.195 4.156 4.350 0.000 0.000 0.267 300 T C 2.035 176.665 174.700 -0.118 0.000 1.036 300 T CA 1.615 63.631 62.100 -0.140 0.000 1.148 300 T CB -0.316 68.489 68.868 -0.104 0.000 0.863 300 T HN 0.491 nan 8.240 nan 0.000 0.436 301 A N 0.928 123.670 122.820 -0.130 0.000 1.933 301 A HA 0.019 4.340 4.320 0.000 0.000 0.218 301 A C 2.311 179.826 177.584 -0.115 0.000 1.175 301 A CA 1.186 53.150 52.037 -0.122 0.000 0.628 301 A CB -0.798 18.102 19.000 -0.167 0.000 0.814 301 A HN 0.478 nan 8.150 nan 0.000 0.444 302 L N -0.160 120.983 121.223 -0.134 0.000 2.056 302 L HA -0.152 4.188 4.340 0.000 0.000 0.207 302 L C 2.699 179.521 176.870 -0.079 0.000 1.078 302 L CA 1.576 56.358 54.840 -0.098 0.000 0.749 302 L CB -0.532 41.472 42.059 -0.091 0.000 0.901 302 L HN 0.467 nan 8.230 nan 0.000 0.433 303 V N -2.940 116.917 119.914 -0.096 0.000 2.591 303 V HA -0.109 4.011 4.120 0.000 0.000 0.249 303 V C 1.590 177.643 176.094 -0.069 0.000 1.053 303 V CA 1.215 63.463 62.300 -0.087 0.000 1.068 303 V CB -0.510 31.247 31.823 -0.110 0.000 0.689 303 V HN 0.441 nan 8.190 nan 0.000 0.462 304 E N 0.042 120.202 120.200 -0.067 0.000 2.445 304 E HA 0.159 4.509 4.350 0.000 0.000 0.189 304 E C 0.231 176.808 176.600 -0.040 0.000 1.069 304 E CA -0.260 56.110 56.400 -0.050 0.000 0.871 304 E CB 0.031 29.703 29.700 -0.047 0.000 0.991 304 E HN 0.390 nan 8.360 nan 0.000 0.481 305 R N -0.118 120.357 120.500 -0.042 0.000 3.946 305 R HA -0.128 4.212 4.340 0.000 0.000 0.329 305 R C -0.376 175.910 176.300 -0.023 0.000 1.209 305 R CA 0.801 56.883 56.100 -0.030 0.000 0.909 305 R CB -3.248 27.038 30.300 -0.022 0.000 1.355 305 R HN 0.145 nan 8.270 nan 0.000 0.539 306 T N 2.520 117.055 114.554 -0.030 0.000 2.902 306 T HA 0.093 4.443 4.350 0.000 0.000 0.301 306 T C -0.380 174.316 174.700 -0.006 0.000 1.012 306 T CA -0.697 61.393 62.100 -0.016 0.000 1.151 306 T CB 1.070 69.924 68.868 -0.022 0.000 0.946 306 T HN 0.137 nan 8.240 nan 0.000 0.542 307 P HA -0.156 nan 4.420 nan 0.000 0.215 307 P C 0.355 177.697 177.300 0.070 0.000 1.153 307 P CA 1.289 64.414 63.100 0.041 0.000 0.853 307 P CB 0.021 31.749 31.700 0.047 0.000 0.788 308 H N 0.332 119.386 119.070 -0.026 0.000 2.604 308 H HA 0.378 4.934 4.556 0.000 0.000 0.306 308 H C -0.941 174.337 175.328 -0.082 0.000 1.075 308 H CA -0.493 55.536 56.048 -0.033 0.000 1.357 308 H CB 0.226 29.973 29.762 -0.025 0.000 1.426 308 H HN -0.279 nan 8.280 nan 0.000 0.470 309 V N 9.018 128.589 119.914 -0.573 0.000 2.357 309 V HA 0.235 4.355 4.120 0.000 0.000 0.284 309 V C -1.780 173.820 176.094 -0.823 0.000 1.018 309 V CA -1.600 60.305 62.300 -0.658 0.000 0.841 309 V CB 1.714 33.084 31.823 -0.755 0.000 0.991 309 V HN 0.873 nan 8.190 nan 0.000 0.437 310 P HA 0.021 nan 4.420 nan 0.000 0.246 310 P C 0.327 177.500 177.300 -0.211 0.000 1.675 310 P CA 0.092 62.990 63.100 -0.337 0.000 0.908 310 P CB -0.127 31.479 31.700 -0.156 0.000 1.890 311 Y N 1.228 121.454 120.300 -0.123 0.000 2.165 311 Y HA -0.152 4.398 4.550 0.000 0.000 0.286 311 Y C 2.435 178.315 175.900 -0.033 0.000 1.155 311 Y CA 1.495 59.558 58.100 -0.063 0.000 1.164 311 Y CB -0.795 37.634 38.460 -0.052 0.000 0.978 311 Y HN 0.105 nan 8.280 nan 0.000 0.513 312 R N 0.423 121.007 120.500 0.141 0.000 2.323 312 R HA -0.050 4.290 4.340 0.000 0.000 0.198 312 R C 1.225 177.559 176.300 0.056 0.000 0.988 312 R CA 0.604 56.758 56.100 0.089 0.000 1.041 312 R CB -0.263 30.090 30.300 0.088 0.000 0.926 312 R HN 0.500 nan 8.270 nan 0.000 0.476 313 E N 0.892 121.117 120.200 0.042 0.000 2.511 313 E HA -0.030 4.320 4.350 0.000 0.000 0.196 313 E C 0.090 176.702 176.600 0.019 0.000 1.066 313 E CA 0.337 56.754 56.400 0.028 0.000 0.871 313 E CB 0.272 29.984 29.700 0.020 0.000 0.863 313 E HN 0.200 nan 8.360 nan 0.000 0.520 314 S N -1.088 114.625 115.700 0.022 0.000 2.567 314 S HA 0.239 4.709 4.470 0.000 0.000 0.270 314 S C 0.389 174.998 174.600 0.014 0.000 1.152 314 S CA -1.007 57.200 58.200 0.012 0.000 0.835 314 S CB 1.764 64.963 63.200 -0.001 0.000 1.115 314 S HN -0.218 nan 8.310 nan 0.000 0.459 315 K N 0.619 121.023 120.400 0.007 0.000 2.026 315 K HA -0.037 4.284 4.320 0.000 0.000 0.208 315 K C 1.920 178.528 176.600 0.012 0.000 1.048 315 K CA 1.373 57.665 56.287 0.008 0.000 0.929 315 K CB -0.933 31.575 32.500 0.012 0.000 0.713 315 K HN 0.575 nan 8.250 nan 0.000 0.439 316 L N 1.925 123.139 121.223 -0.016 0.000 1.990 316 L HA -0.229 4.111 4.340 0.000 0.000 0.213 316 L C 2.331 179.224 176.870 0.039 0.000 1.072 316 L CA 2.652 57.476 54.840 -0.027 0.000 0.755 316 L CB -1.246 40.701 42.059 -0.187 0.000 0.889 316 L HN 0.414 nan 8.230 nan 0.000 0.432 317 T N -3.565 111.018 114.554 0.048 0.000 3.035 317 T HA -0.114 4.237 4.350 0.000 0.000 0.268 317 T C 1.952 176.734 174.700 0.137 0.000 1.109 317 T CA 1.025 63.199 62.100 0.124 0.000 1.119 317 T CB -0.424 68.522 68.868 0.130 0.000 0.900 317 T HN 0.405 nan 8.240 nan 0.000 0.503 318 R N 0.261 120.808 120.500 0.078 0.000 2.100 318 R HA 0.320 4.660 4.340 0.000 0.000 0.220 318 R C 2.436 178.745 176.300 0.015 0.000 1.091 318 R CA 0.869 56.995 56.100 0.043 0.000 0.986 318 R CB -0.286 30.035 30.300 0.033 0.000 0.888 318 R HN 0.394 nan 8.270 nan 0.000 0.444 319 I N 0.817 121.405 120.570 0.029 0.000 2.202 319 I HA -0.223 3.947 4.170 0.000 0.000 0.242 319 I C 1.388 177.522 176.117 0.027 0.000 1.091 319 I CA 1.371 62.687 61.300 0.026 0.000 1.368 319 I CB 0.034 38.055 38.000 0.036 0.000 1.058 319 I HN 0.119 nan 8.210 nan 0.000 0.410 320 L N 1.035 122.295 121.223 0.061 0.000 2.928 320 L HA 0.096 4.436 4.340 0.000 0.000 0.246 320 L C 2.048 178.969 176.870 0.085 0.000 1.239 320 L CA -0.133 54.758 54.840 0.086 0.000 1.035 320 L CB -0.182 41.983 42.059 0.177 0.000 1.360 320 L HN 0.293 nan 8.230 nan 0.000 0.529 321 Q N -0.617 119.175 119.800 -0.014 0.000 2.181 321 Q HA -0.265 4.075 4.340 0.000 0.000 0.205 321 Q C 1.203 177.099 176.000 -0.174 0.000 0.980 321 Q CA 1.996 57.691 55.803 -0.180 0.000 0.862 321 Q CB -0.260 28.101 28.738 -0.629 0.000 0.905 321 Q HN 0.334 nan 8.270 nan 0.000 0.429 322 D N 0.564 120.903 120.400 -0.101 0.000 2.312 322 D HA -0.033 4.607 4.640 0.000 0.000 0.211 322 D C 1.079 177.390 176.300 0.018 0.000 0.964 322 D CA 0.923 54.889 54.000 -0.055 0.000 0.877 322 D CB 0.055 40.831 40.800 -0.040 0.000 0.924 322 D HN 0.247 nan 8.370 nan 0.000 0.515 323 S N -0.908 114.833 115.700 0.069 0.000 2.558 323 S HA 0.166 4.636 4.470 0.000 0.000 0.217 323 S C 0.647 175.362 174.600 0.191 0.000 0.975 323 S CA -0.015 58.264 58.200 0.132 0.000 0.912 323 S CB 0.346 63.647 63.200 0.168 0.000 0.776 323 S HN 0.235 nan 8.310 nan 0.000 0.526 324 L N 1.544 122.873 121.223 0.178 0.000 2.356 324 L HA 0.475 4.816 4.340 0.000 0.000 0.264 324 L C 0.911 177.900 176.870 0.198 0.000 1.029 324 L CA -0.552 54.407 54.840 0.198 0.000 0.897 324 L CB 0.699 42.924 42.059 0.277 0.000 1.256 324 L HN 0.275 nan 8.230 nan 0.000 0.444 325 G N 1.673 110.544 108.800 0.117 0.000 2.176 325 G HA2 -0.205 3.755 3.960 0.000 0.000 0.252 325 G HA3 -0.205 3.755 3.960 0.000 0.000 0.252 325 G C 0.356 175.301 174.900 0.075 0.000 1.024 325 G CA 0.161 45.319 45.100 0.097 0.000 0.755 325 G HN 0.798 nan 8.290 nan 0.000 0.507 326 G N -1.318 107.511 108.800 0.048 0.000 2.990 326 G HA2 0.606 4.566 3.960 0.000 0.000 0.208 326 G HA3 0.606 4.566 3.960 0.000 0.000 0.208 326 G C 0.591 175.500 174.900 0.016 0.000 1.334 326 G CA -0.658 44.449 45.100 0.012 0.000 1.024 326 G HN 0.289 nan 8.290 nan 0.000 0.574 327 R N -0.115 120.391 120.500 0.011 0.000 2.555 327 R HA 0.212 4.552 4.340 0.000 0.000 0.272 327 R C -0.223 176.096 176.300 0.032 0.000 1.089 327 R CA 0.102 56.216 56.100 0.023 0.000 1.126 327 R CB 0.032 30.350 30.300 0.029 0.000 1.250 327 R HN 0.241 nan 8.270 nan 0.000 0.551 328 T N 0.705 115.275 114.554 0.026 0.000 2.888 328 T HA 0.247 4.597 4.350 0.000 0.000 0.284 328 T C -0.231 174.476 174.700 0.012 0.000 1.017 328 T CA -0.663 61.453 62.100 0.026 0.000 1.022 328 T CB 2.284 71.168 68.868 0.027 0.000 1.013 328 T HN 0.145 nan 8.240 nan 0.000 0.465 329 R N 2.259 122.753 120.500 -0.009 0.000 2.216 329 R HA 0.417 4.757 4.340 0.000 0.000 0.332 329 R C -0.191 176.114 176.300 0.008 0.000 1.056 329 R CA -0.276 55.809 56.100 -0.025 0.000 0.901 329 R CB 0.106 30.361 30.300 -0.075 0.000 1.039 329 R HN 0.792 nan 8.270 nan 0.000 0.456 330 T N 0.532 115.111 114.554 0.042 0.000 2.887 330 T HA 0.564 4.915 4.350 0.000 0.000 0.288 330 T C -0.657 174.106 174.700 0.105 0.000 1.021 330 T CA -0.674 61.477 62.100 0.085 0.000 1.000 330 T CB 1.906 70.880 68.868 0.178 0.000 1.034 330 T HN 0.419 nan 8.240 nan 0.000 0.467 331 S N 1.911 117.686 115.700 0.126 0.000 2.568 331 S HA 0.719 5.189 4.470 0.000 0.000 0.293 331 S C -0.763 173.967 174.600 0.216 0.000 1.089 331 S CA -0.869 57.410 58.200 0.132 0.000 0.945 331 S CB 1.084 64.335 63.200 0.085 0.000 1.077 331 S HN 0.775 nan 8.310 nan 0.000 0.485 332 I N 2.235 122.921 120.570 0.192 0.000 2.447 332 I HA 0.413 4.583 4.170 0.000 0.000 0.287 332 I C -1.096 175.118 176.117 0.163 0.000 1.023 332 I CA -0.477 60.957 61.300 0.223 0.000 1.083 332 I CB 1.385 39.482 38.000 0.161 0.000 1.245 332 I HN 0.470 nan 8.210 nan 0.000 0.434 333 I N 6.094 126.766 120.570 0.170 0.000 2.306 333 I HA 0.400 4.570 4.170 0.000 0.000 0.288 333 I C 0.471 176.659 176.117 0.119 0.000 1.036 333 I CA -0.328 61.043 61.300 0.118 0.000 1.221 333 I CB 1.315 39.372 38.000 0.095 0.000 1.385 333 I HN 0.573 nan 8.210 nan 0.000 0.472 334 A N 4.988 127.846 122.820 0.064 0.000 2.289 334 A HA 0.605 4.925 4.320 0.000 0.000 0.298 334 A C 0.351 177.944 177.584 0.015 0.000 1.208 334 A CA -0.378 51.705 52.037 0.077 0.000 0.845 334 A CB 0.319 19.326 19.000 0.012 0.000 1.125 334 A HN 0.703 nan 8.150 nan 0.000 0.517 335 T N 0.597 115.169 114.554 0.030 0.000 2.867 335 T HA 0.718 5.068 4.350 0.000 0.000 0.282 335 T C -0.133 174.545 174.700 -0.036 0.000 1.000 335 T CA -0.442 61.652 62.100 -0.009 0.000 1.042 335 T CB 0.656 69.523 68.868 -0.003 0.000 0.973 335 T HN 1.043 nan 8.240 nan 0.000 0.465 336 I N -1.089 119.447 120.570 -0.056 0.000 2.994 336 I HA 0.795 4.965 4.170 0.000 0.000 0.306 336 I C -0.510 175.552 176.117 -0.091 0.000 1.195 336 I CA -1.174 60.084 61.300 -0.069 0.000 1.001 336 I CB 2.294 40.251 38.000 -0.072 0.000 1.244 336 I HN 0.701 nan 8.210 nan 0.000 0.437 337 S N 2.757 118.400 115.700 -0.095 0.000 2.565 337 S HA 0.646 5.116 4.470 0.000 0.000 0.290 337 S C -2.004 172.500 174.600 -0.161 0.000 1.150 337 S CA -1.477 56.645 58.200 -0.131 0.000 1.058 337 S CB 1.526 64.670 63.200 -0.094 0.000 1.032 337 S HN 0.701 nan 8.310 nan 0.000 0.510 338 P HA 0.259 nan 4.420 nan 0.000 0.261 338 P C 0.073 177.234 177.300 -0.232 0.000 1.268 338 P CA -0.009 62.888 63.100 -0.340 0.000 0.833 338 P CB -0.023 31.295 31.700 -0.637 0.000 1.231 339 A N 1.093 123.842 122.820 -0.117 0.000 2.440 339 A HA 0.299 4.620 4.320 0.000 0.000 0.251 339 A C 1.632 179.242 177.584 0.043 0.000 1.089 339 A CA 0.157 52.260 52.037 0.110 0.000 0.779 339 A CB 0.179 19.263 19.000 0.140 0.000 1.022 339 A HN 0.196 nan 8.150 nan 0.000 0.492 340 S N 2.111 117.826 115.700 0.025 0.000 2.469 340 S HA -0.146 4.324 4.470 0.000 0.000 0.238 340 S C 1.303 175.929 174.600 0.043 0.000 0.998 340 S CA 1.473 59.703 58.200 0.050 0.000 0.957 340 S CB -0.569 62.686 63.200 0.092 0.000 0.764 340 S HN 0.550 nan 8.310 nan 0.000 0.514 341 L N 2.052 123.290 121.223 0.024 0.000 2.201 341 L HA 0.097 4.437 4.340 0.000 0.000 0.212 341 L C 1.629 178.508 176.870 0.016 0.000 1.105 341 L CA 1.046 55.898 54.840 0.021 0.000 0.775 341 L CB -0.720 41.347 42.059 0.013 0.000 0.913 341 L HN 0.326 nan 8.230 nan 0.000 0.440 342 N N -0.136 118.571 118.700 0.011 0.000 2.295 342 N HA 0.041 4.781 4.740 0.000 0.000 0.221 342 N C 1.594 177.110 175.510 0.009 0.000 1.129 342 N CA -0.025 53.026 53.050 0.001 0.000 0.836 342 N CB 0.457 38.934 38.487 -0.016 0.000 1.040 342 N HN 0.171 nan 8.380 nan 0.000 0.494 343 L N 1.784 123.022 121.223 0.025 0.000 1.956 343 L HA -0.208 4.133 4.340 0.000 0.000 0.216 343 L C 2.274 179.165 176.870 0.035 0.000 1.073 343 L CA 1.990 56.852 54.840 0.037 0.000 0.762 343 L CB -0.691 41.398 42.059 0.051 0.000 0.889 343 L HN 0.199 nan 8.230 nan 0.000 0.433 344 E N -1.041 119.178 120.200 0.032 0.000 2.070 344 E HA -0.268 4.082 4.350 0.000 0.000 0.197 344 E C 1.992 178.608 176.600 0.026 0.000 1.004 344 E CA 1.628 58.047 56.400 0.032 0.000 0.805 344 E CB -0.066 29.649 29.700 0.026 0.000 0.744 344 E HN 0.551 nan 8.360 nan 0.000 0.451 345 E N -0.227 119.980 120.200 0.011 0.000 2.106 345 E HA -0.114 4.237 4.350 0.000 0.000 0.192 345 E C 2.196 178.796 176.600 0.001 0.000 0.984 345 E CA 1.223 57.623 56.400 -0.001 0.000 0.806 345 E CB -0.417 29.269 29.700 -0.023 0.000 0.750 345 E HN 0.271 nan 8.360 nan 0.000 0.458 346 T N 1.835 116.388 114.554 -0.001 0.000 2.746 346 T HA -0.078 4.272 4.350 0.000 0.000 0.267 346 T C 2.079 176.774 174.700 -0.009 0.000 1.039 346 T CA 0.739 62.833 62.100 -0.010 0.000 1.142 346 T CB -0.153 68.710 68.868 -0.008 0.000 0.866 346 T HN 0.084 nan 8.240 nan 0.000 0.444 347 L N 0.544 121.780 121.223 0.021 0.000 2.056 347 L HA -0.088 4.252 4.340 0.000 0.000 0.207 347 L C 2.878 179.768 176.870 0.033 0.000 1.078 347 L CA 0.963 55.825 54.840 0.036 0.000 0.749 347 L CB -0.587 41.526 42.059 0.090 0.000 0.901 347 L HN 0.222 nan 8.230 nan 0.000 0.433 348 S N -0.705 115.028 115.700 0.056 0.000 2.359 348 S HA -0.193 4.277 4.470 0.000 0.000 0.224 348 S C 2.008 176.686 174.600 0.129 0.000 1.035 348 S CA 1.921 60.176 58.200 0.092 0.000 1.018 348 S CB -0.332 62.916 63.200 0.079 0.000 0.876 348 S HN 0.436 nan 8.310 nan 0.000 0.448 349 T N 2.957 117.577 114.554 0.110 0.000 2.622 349 T HA -0.018 4.332 4.350 0.000 0.000 0.266 349 T C 1.806 176.569 174.700 0.105 0.000 1.047 349 T CA 1.169 63.382 62.100 0.188 0.000 1.159 349 T CB -0.563 68.380 68.868 0.125 0.000 0.863 349 T HN 0.218 nan 8.240 nan 0.000 0.422 350 L N 0.517 121.713 121.223 -0.044 0.000 2.012 350 L HA -0.164 4.176 4.340 0.000 0.000 0.210 350 L C 2.806 179.607 176.870 -0.116 0.000 1.073 350 L CA 1.546 56.278 54.840 -0.180 0.000 0.748 350 L CB -0.493 41.205 42.059 -0.602 0.000 0.891 350 L HN 0.249 nan 8.230 nan 0.000 0.431 351 E N -0.646 119.490 120.200 -0.106 0.000 2.118 351 E HA -0.277 4.073 4.350 0.000 0.000 0.195 351 E C 2.008 178.703 176.600 0.158 0.000 0.992 351 E CA 1.388 57.846 56.400 0.096 0.000 0.804 351 E CB -0.265 29.520 29.700 0.141 0.000 0.741 351 E HN 0.430 nan 8.360 nan 0.000 0.458 352 Y N -0.012 120.286 120.300 -0.002 0.000 2.163 352 Y HA -0.105 4.445 4.550 0.000 0.000 0.288 352 Y C 2.051 177.880 175.900 -0.118 0.000 1.136 352 Y CA 1.758 59.803 58.100 -0.093 0.000 1.147 352 Y CB -0.574 37.770 38.460 -0.195 0.000 0.987 352 Y HN 0.111 nan 8.280 nan 0.000 0.509 353 A N -1.082 121.848 122.820 0.183 0.000 1.972 353 A HA -0.227 4.093 4.320 0.000 0.000 0.219 353 A C 1.930 179.683 177.584 0.282 0.000 1.169 353 A CA 1.887 54.037 52.037 0.188 0.000 0.635 353 A CB -1.137 17.987 19.000 0.207 0.000 0.810 353 A HN 0.711 nan 8.150 nan 0.000 0.446 354 H N -0.194 118.994 119.070 0.196 0.000 2.326 354 H HA 0.015 4.571 4.556 0.000 0.000 0.301 354 H C 2.252 177.554 175.328 -0.044 0.000 1.081 354 H CA 1.888 57.951 56.048 0.024 0.000 1.334 354 H CB -0.053 29.706 29.762 -0.003 0.000 1.385 354 H HN 0.427 nan 8.280 nan 0.000 0.504 355 R N -0.175 120.297 120.500 -0.047 0.000 2.096 355 R HA -0.067 4.274 4.340 0.000 0.000 0.235 355 R C 2.469 178.646 176.300 -0.205 0.000 1.127 355 R CA 0.920 56.930 56.100 -0.150 0.000 0.968 355 R CB -0.313 29.892 30.300 -0.159 0.000 0.861 355 R HN 0.356 nan 8.270 nan 0.000 0.440 356 A N 1.660 124.347 122.820 -0.221 0.000 2.024 356 A HA -0.207 4.113 4.320 0.000 0.000 0.220 356 A C 1.836 179.344 177.584 -0.128 0.000 1.164 356 A CA 1.385 53.303 52.037 -0.198 0.000 0.643 356 A CB -0.303 18.582 19.000 -0.192 0.000 0.806 356 A HN 0.236 nan 8.150 nan 0.000 0.451 357 K N -0.021 120.299 120.400 -0.134 0.000 2.160 357 K HA -0.133 4.187 4.320 0.000 0.000 0.206 357 K C 1.136 177.662 176.600 -0.123 0.000 1.047 357 K CA 1.330 57.542 56.287 -0.124 0.000 0.930 357 K CB -0.195 32.176 32.500 -0.215 0.000 0.720 357 K HN 0.475 nan 8.250 nan 0.000 0.450 358 N N 0.770 119.383 118.700 -0.145 0.000 2.515 358 N HA -0.006 4.735 4.740 0.000 0.000 0.185 358 N C 0.360 175.820 175.510 -0.083 0.000 1.109 358 N CA 0.515 53.497 53.050 -0.113 0.000 0.903 358 N CB 0.110 38.525 38.487 -0.119 0.000 0.969 358 N HN 0.174 nan 8.380 nan 0.000 0.450 359 I N 1.569 122.092 120.570 -0.080 0.000 2.588 359 I HA -0.003 4.167 4.170 0.000 0.000 0.283 359 I C -0.042 176.056 176.117 -0.032 0.000 1.119 359 I CA -0.201 61.065 61.300 -0.056 0.000 1.419 359 I CB 0.662 38.629 38.000 -0.055 0.000 1.394 359 I HN -0.105 nan 8.210 nan 0.000 0.562 360 L N 8.344 129.554 121.223 -0.020 0.000 2.356 360 L HA 0.502 4.842 4.340 0.000 0.000 0.277 360 L C -0.720 176.152 176.870 0.004 0.000 0.996 360 L CA -0.032 54.801 54.840 -0.011 0.000 0.822 360 L CB 1.246 43.295 42.059 -0.016 0.000 1.256 360 L HN 0.775 nan 8.230 nan 0.000 0.413 361 N N 3.482 122.186 118.700 0.006 0.000 2.357 361 N HA 0.703 5.444 4.740 0.000 0.000 0.284 361 N C -1.455 174.057 175.510 0.003 0.000 1.236 361 N CA -0.947 52.112 53.050 0.014 0.000 0.774 361 N CB 2.179 40.683 38.487 0.029 0.000 1.534 361 N HN 0.588 nan 8.380 nan 0.000 0.478 362 K N 0.000 120.405 120.400 0.007 0.000 2.780 362 K HA 0.000 4.320 4.320 0.000 0.000 0.191 362 K CA 0.000 56.290 56.287 0.005 0.000 0.838 362 K CB 0.000 32.494 32.500 -0.010 0.000 1.064 362 K HN 0.000 nan 8.250 nan 0.000 0.543