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 3cjo_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 0.000 175.500 175.510 -0.017 0.000 1.280 18 N CA 0.000 53.034 53.050 -0.027 0.000 0.885 18 N CB 0.000 38.470 38.487 -0.028 0.000 1.341 19 I N 3.510 124.072 120.570 -0.013 0.000 2.821 19 I HA -0.113 4.057 4.170 0.000 0.000 0.294 19 I C 0.093 176.221 176.117 0.018 0.000 1.210 19 I CA 1.205 62.510 61.300 0.009 0.000 1.430 19 I CB 0.427 38.429 38.000 0.004 0.000 1.356 19 I HN 0.303 nan 8.210 nan 0.000 0.563 20 Q N 5.237 125.062 119.800 0.041 0.000 2.256 20 Q HA 0.467 4.807 4.340 0.000 0.000 0.254 20 Q C -1.029 175.026 176.000 0.093 0.000 0.916 20 Q CA -0.500 55.339 55.803 0.059 0.000 0.932 20 Q CB 2.377 31.147 28.738 0.053 0.000 1.207 20 Q HN 0.410 nan 8.270 nan 0.000 0.426 21 V N 3.501 123.490 119.914 0.126 0.000 2.443 21 V HA 0.393 4.513 4.120 0.000 0.000 0.293 21 V C -0.425 175.783 176.094 0.190 0.000 1.021 21 V CA -0.753 61.645 62.300 0.163 0.000 0.848 21 V CB 1.678 33.636 31.823 0.225 0.000 0.998 21 V HN 0.609 nan 8.190 nan 0.000 0.424 22 V N 4.338 124.327 119.914 0.126 0.000 2.769 22 V HA 0.867 4.987 4.120 0.000 0.000 0.312 22 V C -0.644 175.442 176.094 -0.014 0.000 1.058 22 V CA -0.539 61.834 62.300 0.121 0.000 0.952 22 V CB 2.180 34.141 31.823 0.230 0.000 1.019 22 V HN 0.474 nan 8.190 nan 0.000 0.445 23 V N 4.587 124.451 119.914 -0.083 0.000 2.513 23 V HA 0.634 4.755 4.120 0.000 0.000 0.299 23 V C 0.021 176.141 176.094 0.044 0.000 1.035 23 V CA -0.664 61.528 62.300 -0.182 0.000 0.889 23 V CB 1.709 33.234 31.823 -0.498 0.000 0.988 23 V HN 1.012 nan 8.190 nan 0.000 0.440 24 R N 2.806 123.328 120.500 0.037 0.000 2.409 24 R HA 0.514 4.854 4.340 0.000 0.000 0.313 24 R C -0.977 175.334 176.300 0.019 0.000 0.953 24 R CA -0.311 55.844 56.100 0.091 0.000 0.849 24 R CB 1.356 31.691 30.300 0.059 0.000 1.171 24 R HN 0.823 nan 8.270 nan 0.000 0.458 25 C N 4.712 124.021 119.300 0.015 0.000 2.405 25 C HA 0.597 5.057 4.460 0.000 0.000 0.365 25 C C 0.296 175.250 174.990 -0.060 0.000 1.233 25 C CA -0.602 58.390 59.018 -0.044 0.000 2.230 25 C CB 0.398 28.100 27.740 -0.063 0.000 2.443 25 C HN 0.973 nan 8.230 nan 0.000 0.556 26 R N 4.507 124.938 120.500 -0.114 0.000 2.782 26 R HA 0.822 5.163 4.340 0.000 0.000 0.258 26 R C -2.925 173.250 176.300 -0.207 0.000 1.055 26 R CA -1.407 54.609 56.100 -0.140 0.000 1.065 26 R CB 0.079 30.285 30.300 -0.156 0.000 1.172 26 R HN 0.424 nan 8.270 nan 0.000 0.510 27 P HA 0.120 nan 4.420 nan 0.000 0.276 27 P C -0.862 176.340 177.300 -0.164 0.000 1.244 27 P CA -0.450 62.536 63.100 -0.191 0.000 0.801 27 P CB 0.355 31.996 31.700 -0.098 0.000 1.006 28 F N 0.997 120.911 119.950 -0.061 0.000 2.553 28 F HA 0.022 4.549 4.527 0.000 0.000 0.356 28 F C 1.695 177.455 175.800 -0.067 0.000 1.142 28 F CA -0.040 57.921 58.000 -0.064 0.000 1.322 28 F CB 0.229 39.197 39.000 -0.054 0.000 1.126 28 F HN 0.397 nan 8.300 nan 0.000 0.599 29 N N 1.766 120.555 118.700 0.148 0.000 2.418 29 N HA 0.221 4.961 4.740 0.000 0.000 0.283 29 N C 0.592 176.122 175.510 0.032 0.000 1.267 29 N CA -0.733 52.344 53.050 0.045 0.000 0.975 29 N CB 0.307 38.800 38.487 0.010 0.000 1.167 29 N HN 0.578 nan 8.380 nan 0.000 0.581 30 L N -0.968 120.259 121.223 0.007 0.000 2.083 30 L HA 0.016 4.356 4.340 0.000 0.000 0.209 30 L C 2.107 178.966 176.870 -0.018 0.000 1.083 30 L CA 1.921 56.759 54.840 -0.003 0.000 0.752 30 L CB -0.889 41.167 42.059 -0.004 0.000 0.899 30 L HN 0.766 nan 8.230 nan 0.000 0.433 31 A N -1.056 121.753 122.820 -0.018 0.000 2.070 31 A HA -0.185 4.136 4.320 0.000 0.000 0.220 31 A C 2.123 179.672 177.584 -0.060 0.000 1.159 31 A CA 1.838 53.856 52.037 -0.031 0.000 0.656 31 A CB -0.452 18.534 19.000 -0.022 0.000 0.800 31 A HN 0.658 nan 8.150 nan 0.000 0.453 32 E N -1.222 118.937 120.200 -0.069 0.000 2.251 32 E HA -0.003 4.347 4.350 0.000 0.000 0.194 32 E C 2.189 178.640 176.600 -0.249 0.000 0.964 32 E CA -0.055 56.237 56.400 -0.180 0.000 0.868 32 E CB 0.039 29.655 29.700 -0.141 0.000 0.828 32 E HN 0.323 nan 8.360 nan 0.000 0.481 33 R N 1.589 122.015 120.500 -0.124 0.000 2.066 33 R HA -0.094 4.246 4.340 0.000 0.000 0.232 33 R C 2.268 178.518 176.300 -0.084 0.000 1.131 33 R CA 1.234 57.277 56.100 -0.095 0.000 0.955 33 R CB -0.548 29.741 30.300 -0.018 0.000 0.851 33 R HN 0.172 nan 8.270 nan 0.000 0.432 34 K N 0.603 120.967 120.400 -0.061 0.000 2.365 34 K HA 0.077 4.397 4.320 0.000 0.000 0.199 34 K C 1.189 177.755 176.600 -0.057 0.000 1.045 34 K CA 1.358 57.617 56.287 -0.047 0.000 0.962 34 K CB 0.176 32.658 32.500 -0.031 0.000 0.759 34 K HN 0.032 nan 8.250 nan 0.000 0.469 35 A N 1.160 123.929 122.820 -0.084 0.000 2.460 35 A HA 0.210 4.530 4.320 0.000 0.000 0.258 35 A C -0.140 177.379 177.584 -0.108 0.000 1.300 35 A CA -0.146 51.841 52.037 -0.085 0.000 0.913 35 A CB -0.106 18.840 19.000 -0.090 0.000 1.031 35 A HN 0.310 nan 8.150 nan 0.000 0.512 36 S N -0.654 114.976 115.700 -0.116 0.000 3.275 36 S HA -0.098 4.372 4.470 0.000 0.000 0.385 36 S C 0.287 174.775 174.600 -0.187 0.000 0.887 36 S CA 0.323 58.453 58.200 -0.118 0.000 1.346 36 S CB -1.992 61.178 63.200 -0.051 0.000 0.955 36 S HN 1.728 nan 8.310 nan 0.000 0.587 37 A N 2.201 124.773 122.820 -0.414 0.000 2.301 37 A HA 0.653 4.973 4.320 0.000 0.000 0.298 37 A C 0.106 177.324 177.584 -0.611 0.000 1.185 37 A CA -0.769 50.822 52.037 -0.744 0.000 0.830 37 A CB 0.237 18.387 19.000 -1.418 0.000 1.112 37 A HN 0.970 nan 8.150 nan 0.000 0.508 38 H N 0.831 119.763 119.070 -0.231 0.000 2.661 38 H HA 0.566 5.122 4.556 0.000 0.000 0.290 38 H C 0.074 175.551 175.328 0.249 0.000 1.082 38 H CA -0.094 55.969 56.048 0.024 0.000 1.234 38 H CB 0.799 30.568 29.762 0.011 0.000 1.387 38 H HN 0.378 nan 8.280 nan 0.000 0.476 39 S N 3.488 119.488 115.700 0.500 0.000 2.546 39 S HA -0.026 4.444 4.470 0.000 0.000 0.290 39 S C 1.234 175.978 174.600 0.240 0.000 1.262 39 S CA -0.371 58.073 58.200 0.406 0.000 1.083 39 S CB -0.448 62.859 63.200 0.178 0.000 0.859 39 S HN 0.769 nan 8.310 nan 0.000 0.495 40 I N 3.843 124.526 120.570 0.188 0.000 3.684 40 I HA 0.377 4.547 4.170 0.000 0.000 0.304 40 I C -0.269 175.904 176.117 0.094 0.000 1.278 40 I CA -0.213 61.180 61.300 0.155 0.000 1.272 40 I CB 0.221 38.314 38.000 0.154 0.000 1.029 40 I HN 0.276 nan 8.210 nan 0.000 0.458 41 V N 1.320 121.268 119.914 0.056 0.000 2.667 41 V HA 0.507 4.627 4.120 0.000 0.000 0.308 41 V C -0.407 175.701 176.094 0.023 0.000 1.048 41 V CA -0.464 61.852 62.300 0.027 0.000 0.928 41 V CB 1.742 33.553 31.823 -0.020 0.000 1.004 41 V HN 0.272 nan 8.190 nan 0.000 0.444 42 E N 1.554 121.775 120.200 0.035 0.000 2.290 42 E HA 0.557 4.908 4.350 0.000 0.000 0.274 42 E C -1.769 174.853 176.600 0.037 0.000 0.889 42 E CA -0.411 56.009 56.400 0.032 0.000 0.760 42 E CB 2.086 31.811 29.700 0.041 0.000 1.206 42 E HN 0.718 nan 8.360 nan 0.000 0.419 43 C N 1.893 121.208 119.300 0.025 0.000 2.417 43 C HA 0.468 4.928 4.460 0.000 0.000 0.324 43 C C -0.602 174.398 174.990 0.017 0.000 1.240 43 C CA -0.737 58.296 59.018 0.026 0.000 1.632 43 C CB 1.000 28.748 27.740 0.014 0.000 2.241 43 C HN 0.660 nan 8.230 nan 0.000 0.499 44 D N 2.565 122.976 120.400 0.018 0.000 2.434 44 D HA 0.276 4.916 4.640 0.000 0.000 0.275 44 D C -1.709 174.580 176.300 -0.019 0.000 1.172 44 D CA -1.535 52.467 54.000 0.005 0.000 0.916 44 D CB 1.289 42.099 40.800 0.016 0.000 1.041 44 D HN 0.166 nan 8.370 nan 0.000 0.501 45 P HA -0.187 nan 4.420 nan 0.000 0.216 45 P C 1.637 178.890 177.300 -0.079 0.000 1.157 45 P CA 0.613 63.647 63.100 -0.111 0.000 0.880 45 P CB 0.460 32.072 31.700 -0.146 0.000 0.791 46 V N -0.168 119.718 119.914 -0.047 0.000 2.626 46 V HA -0.167 3.953 4.120 0.000 0.000 0.252 46 V C 1.904 177.987 176.094 -0.019 0.000 1.067 46 V CA 1.738 64.019 62.300 -0.031 0.000 1.081 46 V CB -0.712 31.099 31.823 -0.019 0.000 0.686 46 V HN 0.063 nan 8.190 nan 0.000 0.468 47 R N -0.286 120.208 120.500 -0.011 0.000 2.317 47 R HA 0.157 4.497 4.340 0.000 0.000 0.208 47 R C 0.705 177.013 176.300 0.013 0.000 0.914 47 R CA 0.068 56.169 56.100 0.002 0.000 1.060 47 R CB -0.087 30.217 30.300 0.007 0.000 1.015 47 R HN 0.518 nan 8.270 nan 0.000 0.498 48 K N 1.761 122.165 120.400 0.006 0.000 3.012 48 K HA -0.231 4.089 4.320 0.000 0.000 0.259 48 K C -0.070 176.594 176.600 0.105 0.000 0.989 48 K CA 1.139 57.448 56.287 0.036 0.000 0.728 48 K CB -1.126 31.399 32.500 0.042 0.000 1.260 48 K HN 0.466 nan 8.250 nan 0.000 0.480 49 E N 0.362 120.618 120.200 0.092 0.000 2.277 49 E HA 0.587 4.937 4.350 0.000 0.000 0.266 49 E C -1.414 175.279 176.600 0.155 0.000 0.901 49 E CA -1.024 55.456 56.400 0.134 0.000 0.782 49 E CB 2.386 32.128 29.700 0.070 0.000 1.228 49 E HN 0.025 nan 8.360 nan 0.000 0.424 50 V N 2.054 122.106 119.914 0.229 0.000 2.638 50 V HA 0.553 4.674 4.120 0.000 0.000 0.306 50 V C -1.384 174.835 176.094 0.209 0.000 1.052 50 V CA -0.315 62.106 62.300 0.202 0.000 0.885 50 V CB 1.937 33.879 31.823 0.199 0.000 0.999 50 V HN 0.678 nan 8.190 nan 0.000 0.424 51 S N 4.594 120.375 115.700 0.135 0.000 2.473 51 S HA 0.837 5.307 4.470 0.000 0.000 0.307 51 S C -1.106 173.562 174.600 0.113 0.000 1.094 51 S CA -0.484 57.783 58.200 0.111 0.000 1.070 51 S CB 1.556 64.792 63.200 0.060 0.000 1.019 51 S HN 0.814 nan 8.310 nan 0.000 0.480 52 V N 5.572 125.563 119.914 0.129 0.000 2.487 52 V HA 0.523 4.643 4.120 0.000 0.000 0.298 52 V C 0.169 176.316 176.094 0.089 0.000 1.028 52 V CA -0.940 61.431 62.300 0.117 0.000 0.860 52 V CB 1.570 33.487 31.823 0.157 0.000 0.991 52 V HN 0.851 nan 8.190 nan 0.000 0.427 53 R N 2.678 123.226 120.500 0.080 0.000 2.242 53 R HA 0.219 4.559 4.340 0.000 0.000 0.334 53 R C 0.989 177.331 176.300 0.070 0.000 1.071 53 R CA 0.358 56.498 56.100 0.067 0.000 0.922 53 R CB 1.005 31.347 30.300 0.071 0.000 1.023 53 R HN 0.913 nan 8.270 nan 0.000 0.458 54 T N 0.517 115.105 114.554 0.057 0.000 3.129 54 T HA 0.283 4.633 4.350 0.000 0.000 0.251 54 T C 0.646 175.373 174.700 0.045 0.000 1.117 54 T CA 0.203 62.336 62.100 0.055 0.000 1.034 54 T CB 0.397 69.296 68.868 0.051 0.000 0.968 54 T HN 0.653 nan 8.240 nan 0.000 0.526 55 G N -1.616 107.208 108.800 0.041 0.000 2.340 55 G HA2 0.558 4.518 3.960 0.000 0.000 0.298 55 G HA3 0.558 4.518 3.960 0.000 0.000 0.298 55 G C -0.081 174.831 174.900 0.020 0.000 1.498 55 G CA -0.140 44.978 45.100 0.031 0.000 0.847 55 G HN 1.130 nan 8.290 nan 0.000 0.594 56 G N -1.196 107.610 108.800 0.010 0.000 2.499 56 G HA2 0.164 4.124 3.960 0.000 0.000 0.232 56 G HA3 0.164 4.124 3.960 0.000 0.000 0.232 56 G C -0.103 174.785 174.900 -0.020 0.000 1.251 56 G CA 0.164 45.262 45.100 -0.004 0.000 0.917 56 G HN 1.468 nan 8.290 nan 0.000 0.580 57 L N -0.188 121.022 121.223 -0.022 0.000 2.347 57 L HA 0.766 5.106 4.340 0.000 0.000 0.268 57 L C 1.909 178.767 176.870 -0.021 0.000 1.019 57 L CA -0.291 54.526 54.840 -0.038 0.000 0.806 57 L CB 1.534 43.572 42.059 -0.035 0.000 1.339 57 L HN 1.116 nan 8.230 nan 0.000 0.463 58 A N -0.689 122.115 122.820 -0.026 0.000 2.178 58 A HA -0.065 4.255 4.320 0.000 0.000 0.211 58 A C 1.525 179.109 177.584 -0.000 0.000 1.157 58 A CA 1.127 53.163 52.037 -0.001 0.000 0.780 58 A CB -0.555 18.447 19.000 0.003 0.000 0.828 58 A HN 0.929 nan 8.150 nan 0.000 0.476 59 D N -0.792 119.602 120.400 -0.009 0.000 2.183 59 D HA 0.036 4.677 4.640 0.000 0.000 0.205 59 D C 0.726 177.024 176.300 -0.004 0.000 0.962 59 D CA 0.924 54.920 54.000 -0.007 0.000 0.849 59 D CB 0.130 40.923 40.800 -0.012 0.000 0.978 59 D HN 0.267 nan 8.370 nan 0.000 0.488 60 K N -0.532 119.865 120.400 -0.005 0.000 2.557 60 K HA 0.425 4.745 4.320 0.000 0.000 0.257 60 K C -1.931 174.669 176.600 -0.001 0.000 0.933 60 K CA -0.611 55.675 56.287 -0.003 0.000 0.820 60 K CB 1.637 34.134 32.500 -0.005 0.000 1.330 60 K HN 0.099 nan 8.250 nan 0.000 0.432 61 S N 0.901 116.602 115.700 0.002 0.000 2.597 61 S HA 0.310 4.780 4.470 0.000 0.000 0.274 61 S C -1.526 173.078 174.600 0.007 0.000 1.132 61 S CA -0.852 57.352 58.200 0.006 0.000 0.835 61 S CB 1.581 64.789 63.200 0.013 0.000 1.092 61 S HN 0.389 nan 8.310 nan 0.000 0.457 62 S N 0.517 116.222 115.700 0.009 0.000 2.525 62 S HA 0.679 5.150 4.470 0.000 0.000 0.278 62 S C -0.413 174.195 174.600 0.014 0.000 1.234 62 S CA -0.622 57.582 58.200 0.007 0.000 1.058 62 S CB 0.183 63.387 63.200 0.007 0.000 0.983 62 S HN 0.633 nan 8.310 nan 0.000 0.495 63 R N 2.461 122.964 120.500 0.005 0.000 2.795 63 R HA 0.488 4.828 4.340 0.000 0.000 0.275 63 R C -1.035 175.257 176.300 -0.015 0.000 0.981 63 R CA -0.978 55.128 56.100 0.010 0.000 0.917 63 R CB 1.807 32.112 30.300 0.009 0.000 1.202 63 R HN 0.499 nan 8.270 nan 0.000 0.469 64 K N 1.309 121.706 120.400 -0.004 0.000 2.292 64 K HA 0.364 4.684 4.320 0.000 0.000 0.257 64 K C -0.820 175.693 176.600 -0.144 0.000 0.940 64 K CA -0.521 55.712 56.287 -0.089 0.000 0.811 64 K CB 2.522 35.020 32.500 -0.003 0.000 1.120 64 K HN 0.431 nan 8.250 nan 0.000 0.428 65 T N 2.258 116.610 114.554 -0.336 0.000 2.855 65 T HA 0.583 4.933 4.350 0.000 0.000 0.281 65 T C -1.262 173.057 174.700 -0.635 0.000 1.007 65 T CA -0.419 61.509 62.100 -0.287 0.000 1.009 65 T CB 0.433 69.209 68.868 -0.153 0.000 0.983 65 T HN 0.285 nan 8.240 nan 0.000 0.455 66 Y N 0.153 120.409 120.300 -0.073 0.000 2.524 66 Y HA 0.515 5.065 4.550 0.000 0.000 0.347 66 Y C 0.270 176.066 175.900 -0.173 0.000 1.005 66 Y CA -1.057 56.893 58.100 -0.250 0.000 1.025 66 Y CB 2.057 40.389 38.460 -0.214 0.000 1.275 66 Y HN 0.419 nan 8.280 nan 0.000 0.460 67 T N 3.571 118.015 114.554 -0.185 0.000 2.786 67 T HA 0.633 4.983 4.350 0.000 0.000 0.283 67 T C -0.919 173.595 174.700 -0.310 0.000 0.992 67 T CA -0.511 61.540 62.100 -0.081 0.000 0.954 67 T CB 0.256 69.118 68.868 -0.010 0.000 0.934 67 T HN 0.308 nan 8.240 nan 0.000 0.440 68 F N 0.484 120.519 119.950 0.142 0.000 2.697 68 F HA 0.438 4.966 4.527 0.000 0.000 0.386 68 F C 1.590 177.419 175.800 0.048 0.000 1.154 68 F CA -1.197 56.867 58.000 0.107 0.000 1.108 68 F CB 0.702 39.763 39.000 0.100 0.000 1.429 68 F HN 0.406 nan 8.300 nan 0.000 0.509 69 D N -0.024 120.531 120.400 0.257 0.000 2.277 69 D HA 0.076 4.717 4.640 0.000 0.000 0.208 69 D C 0.109 176.466 176.300 0.095 0.000 0.962 69 D CA 1.539 55.617 54.000 0.129 0.000 0.865 69 D CB 0.435 41.298 40.800 0.105 0.000 0.939 69 D HN 0.256 nan 8.370 nan 0.000 0.510 70 M N -0.404 119.265 119.600 0.115 0.000 2.605 70 M HA 0.160 4.640 4.480 0.000 0.000 0.281 70 M C -1.807 174.473 176.300 -0.034 0.000 1.166 70 M CA -0.735 54.551 55.300 -0.023 0.000 0.875 70 M CB 3.489 36.083 32.600 -0.009 0.000 1.732 70 M HN -0.283 nan 8.290 nan 0.000 0.504 71 V N -0.983 118.790 119.914 -0.235 0.000 2.760 71 V HA 0.764 4.885 4.120 0.000 0.000 0.309 71 V C -1.714 174.135 176.094 -0.409 0.000 1.077 71 V CA -0.624 61.580 62.300 -0.160 0.000 0.910 71 V CB 1.970 33.779 31.823 -0.023 0.000 1.008 71 V HN 0.696 nan 8.190 nan 0.000 0.424 72 F N 2.442 122.392 119.950 0.001 0.000 2.507 72 F HA 0.852 5.379 4.527 0.000 0.000 0.328 72 F C 0.978 176.772 175.800 -0.011 0.000 1.136 72 F CA -0.141 57.861 58.000 0.003 0.000 0.930 72 F CB 2.319 41.324 39.000 0.008 0.000 1.166 72 F HN 0.920 nan 8.300 nan 0.000 0.436 73 G N 0.796 109.676 108.800 0.133 0.000 2.547 73 G HA2 0.458 4.418 3.960 0.000 0.000 0.291 73 G HA3 0.458 4.418 3.960 0.000 0.000 0.291 73 G C 0.863 175.795 174.900 0.054 0.000 1.211 73 G CA -0.247 44.888 45.100 0.059 0.000 0.950 73 G HN 0.862 nan 8.290 nan 0.000 0.504 74 A N -0.113 122.702 122.820 -0.010 0.000 1.997 74 A HA -0.151 4.169 4.320 0.000 0.000 0.221 74 A C 2.592 180.176 177.584 0.001 0.000 1.172 74 A CA 2.898 54.911 52.037 -0.039 0.000 0.645 74 A CB -0.754 18.184 19.000 -0.103 0.000 0.813 74 A HN 1.385 nan 8.150 nan 0.000 0.454 75 S N -0.812 114.904 115.700 0.028 0.000 2.515 75 S HA -0.002 4.469 4.470 0.000 0.000 0.231 75 S C 0.801 175.444 174.600 0.072 0.000 0.987 75 S CA 0.823 59.049 58.200 0.045 0.000 0.936 75 S CB -0.990 62.238 63.200 0.046 0.000 0.766 75 S HN 0.436 nan 8.310 nan 0.000 0.528 76 T N 3.808 118.424 114.554 0.105 0.000 2.902 76 T HA 0.233 4.583 4.350 0.000 0.000 0.301 76 T C 0.146 174.895 174.700 0.080 0.000 1.012 76 T CA -0.066 62.115 62.100 0.135 0.000 1.151 76 T CB 0.505 69.507 68.868 0.222 0.000 0.946 76 T HN 0.190 nan 8.240 nan 0.000 0.542 77 K N 2.221 122.658 120.400 0.061 0.000 2.210 77 K HA 0.310 4.630 4.320 0.000 0.000 0.236 77 K C 1.598 178.200 176.600 0.003 0.000 1.016 77 K CA -0.856 55.460 56.287 0.050 0.000 0.913 77 K CB 0.756 33.278 32.500 0.036 0.000 1.141 77 K HN 0.473 nan 8.250 nan 0.000 0.462 78 Q N 0.359 120.150 119.800 -0.014 0.000 2.084 78 Q HA -0.147 4.193 4.340 0.000 0.000 0.202 78 Q C 1.849 177.820 176.000 -0.049 0.000 0.978 78 Q CA 1.203 56.958 55.803 -0.080 0.000 0.844 78 Q CB -0.301 28.348 28.738 -0.149 0.000 0.898 78 Q HN 0.466 nan 8.270 nan 0.000 0.426 79 I N 2.082 122.633 120.570 -0.032 0.000 2.264 79 I HA -0.251 3.919 4.170 0.000 0.000 0.248 79 I C 1.345 177.491 176.117 0.048 0.000 1.111 79 I CA 1.491 62.796 61.300 0.007 0.000 1.382 79 I CB -0.331 37.660 38.000 -0.015 0.000 1.060 79 I HN 0.044 nan 8.210 nan 0.000 0.418 80 D N -0.068 120.343 120.400 0.019 0.000 2.084 80 D HA -0.147 4.493 4.640 0.000 0.000 0.194 80 D C 2.406 178.668 176.300 -0.063 0.000 0.990 80 D CA 1.778 55.802 54.000 0.041 0.000 0.826 80 D CB -0.528 40.318 40.800 0.077 0.000 0.971 80 D HN 0.274 nan 8.370 nan 0.000 0.453 81 V N 0.600 120.353 119.914 -0.269 0.000 2.343 81 V HA -0.272 3.848 4.120 0.000 0.000 0.247 81 V C 2.273 178.269 176.094 -0.164 0.000 1.051 81 V CA 1.448 63.478 62.300 -0.451 0.000 1.036 81 V CB -0.703 30.845 31.823 -0.459 0.000 0.654 81 V HN 0.179 nan 8.190 nan 0.000 0.451 82 Y N 0.938 121.155 120.300 -0.139 0.000 2.224 82 Y HA -0.198 4.352 4.550 0.000 0.000 0.289 82 Y C 2.672 178.552 175.900 -0.034 0.000 1.146 82 Y CA 1.787 59.839 58.100 -0.080 0.000 1.182 82 Y CB -0.115 38.302 38.460 -0.071 0.000 0.983 82 Y HN 0.079 nan 8.280 nan 0.000 0.524 83 R N -1.404 119.148 120.500 0.085 0.000 2.100 83 R HA -0.053 4.287 4.340 0.000 0.000 0.220 83 R C 2.582 178.882 176.300 -0.000 0.000 1.091 83 R CA 1.161 57.298 56.100 0.063 0.000 0.986 83 R CB -0.247 30.122 30.300 0.115 0.000 0.888 83 R HN 0.138 nan 8.270 nan 0.000 0.444 84 S N -0.505 115.218 115.700 0.038 0.000 2.406 84 S HA -0.043 4.427 4.470 0.000 0.000 0.224 84 S C 1.710 176.348 174.600 0.064 0.000 1.030 84 S CA 1.077 59.344 58.200 0.112 0.000 0.958 84 S CB 0.360 63.760 63.200 0.333 0.000 0.811 84 S HN 0.313 nan 8.310 nan 0.000 0.489 85 V N -0.568 119.332 119.914 -0.023 0.000 2.911 85 V HA 0.198 4.318 4.120 0.000 0.000 0.237 85 V C 1.724 177.729 176.094 -0.149 0.000 1.156 85 V CA 0.652 62.926 62.300 -0.043 0.000 1.180 85 V CB -0.280 31.550 31.823 0.012 0.000 0.932 85 V HN 0.246 nan 8.190 nan 0.000 0.483 86 V N -0.003 119.725 119.914 -0.310 0.000 2.379 86 V HA -0.166 3.954 4.120 0.000 0.000 0.245 86 V C 2.796 178.590 176.094 -0.499 0.000 1.044 86 V CA 2.011 64.044 62.300 -0.444 0.000 1.036 86 V CB -1.071 30.370 31.823 -0.636 0.000 0.664 86 V HN 0.717 nan 8.190 nan 0.000 0.453 87 C N 1.495 120.423 119.300 -0.621 0.000 2.425 87 C HA -0.028 4.432 4.460 0.000 0.000 0.277 87 C C 0.655 175.555 174.990 -0.150 0.000 1.280 87 C CA 1.585 60.392 59.018 -0.352 0.000 1.744 87 C CB -1.457 26.164 27.740 -0.197 0.000 1.989 87 C HN 0.472 nan 8.230 nan 0.000 0.491 88 P HA -0.021 nan 4.420 nan 0.000 0.220 88 P C 1.595 178.867 177.300 -0.047 0.000 1.152 88 P CA 1.471 64.537 63.100 -0.057 0.000 0.812 88 P CB -0.328 31.350 31.700 -0.037 0.000 0.792 89 I N -1.078 119.449 120.570 -0.071 0.000 2.315 89 I HA -0.176 3.995 4.170 0.000 0.000 0.248 89 I C 2.343 178.441 176.117 -0.032 0.000 1.117 89 I CA 0.965 62.237 61.300 -0.048 0.000 1.404 89 I CB -0.844 37.121 38.000 -0.058 0.000 1.071 89 I HN -0.077 nan 8.210 nan 0.000 0.419 90 L N 1.219 122.409 121.223 -0.055 0.000 2.093 90 L HA -0.184 4.156 4.340 0.000 0.000 0.208 90 L C 1.927 178.790 176.870 -0.012 0.000 1.085 90 L CA 1.927 56.752 54.840 -0.026 0.000 0.755 90 L CB -0.780 41.270 42.059 -0.016 0.000 0.904 90 L HN 0.142 nan 8.230 nan 0.000 0.435 91 D N -0.545 119.849 120.400 -0.011 0.000 2.178 91 D HA -0.162 4.478 4.640 0.000 0.000 0.202 91 D C 2.046 178.366 176.300 0.033 0.000 0.974 91 D CA 0.993 54.994 54.000 0.001 0.000 0.841 91 D CB 0.117 40.919 40.800 0.003 0.000 0.953 91 D HN 0.506 nan 8.370 nan 0.000 0.478 92 E N 0.283 120.525 120.200 0.069 0.000 2.072 92 E HA -0.093 4.257 4.350 0.000 0.000 0.191 92 E C 2.323 179.041 176.600 0.198 0.000 0.985 92 E CA 0.499 57.013 56.400 0.191 0.000 0.801 92 E CB 0.167 29.959 29.700 0.154 0.000 0.750 92 E HN 0.092 nan 8.360 nan 0.000 0.452 93 V N 1.632 121.605 119.914 0.098 0.000 2.295 93 V HA -0.246 3.874 4.120 0.000 0.000 0.246 93 V C 2.266 178.364 176.094 0.006 0.000 1.049 93 V CA 1.470 63.809 62.300 0.064 0.000 1.024 93 V CB -0.353 31.482 31.823 0.020 0.000 0.648 93 V HN 0.250 nan 8.190 nan 0.000 0.447 94 I N -0.783 119.775 120.570 -0.019 0.000 3.083 94 I HA -0.187 3.983 4.170 0.000 0.000 0.273 94 I C 2.069 178.142 176.117 -0.074 0.000 1.297 94 I CA 1.252 62.514 61.300 -0.062 0.000 1.452 94 I CB -0.098 37.854 38.000 -0.080 0.000 1.078 94 I HN 0.302 nan 8.210 nan 0.000 0.484 95 M N -0.571 118.986 119.600 -0.072 0.000 2.495 95 M HA 0.179 4.659 4.480 0.000 0.000 0.237 95 M C 1.143 177.272 176.300 -0.284 0.000 1.131 95 M CA 0.485 55.690 55.300 -0.158 0.000 1.032 95 M CB 0.544 33.054 32.600 -0.150 0.000 1.513 95 M HN 0.349 nan 8.290 nan 0.000 0.488 96 G N 0.131 108.813 108.800 -0.198 0.000 2.141 96 G HA2 -0.221 3.739 3.960 0.000 0.000 0.195 96 G HA3 -0.221 3.739 3.960 0.000 0.000 0.195 96 G C -0.582 174.225 174.900 -0.155 0.000 1.012 96 G CA -0.589 44.398 45.100 -0.189 0.000 0.696 96 G HN 0.321 nan 8.290 nan 0.000 0.508 97 Y N 0.226 120.503 120.300 -0.039 0.000 2.488 97 Y HA 0.671 5.222 4.550 0.000 0.000 0.325 97 Y C 0.515 176.392 175.900 -0.038 0.000 1.204 97 Y CA -1.905 56.175 58.100 -0.033 0.000 1.229 97 Y CB 1.194 39.638 38.460 -0.027 0.000 1.274 97 Y HN 0.079 nan 8.280 nan 0.000 0.493 98 N N 0.601 119.407 118.700 0.176 0.000 2.408 98 N HA 0.485 5.225 4.740 0.000 0.000 0.280 98 N C -1.410 174.112 175.510 0.020 0.000 1.002 98 N CA -0.132 52.954 53.050 0.060 0.000 0.907 98 N CB 1.108 39.615 38.487 0.034 0.000 1.161 98 N HN 0.459 nan 8.380 nan 0.000 0.488 99 C N 0.397 119.699 119.300 0.004 0.000 2.994 99 C HA 0.741 5.201 4.460 0.000 0.000 0.304 99 C C -0.108 174.860 174.990 -0.036 0.000 1.273 99 C CA -0.574 58.432 59.018 -0.019 0.000 1.537 99 C CB 1.994 29.724 27.740 -0.016 0.000 2.001 99 C HN 0.600 nan 8.230 nan 0.000 0.471 100 T N 2.000 116.522 114.554 -0.053 0.000 2.952 100 T HA 0.671 5.022 4.350 0.000 0.000 0.305 100 T C -1.059 173.564 174.700 -0.128 0.000 1.064 100 T CA -0.207 61.814 62.100 -0.132 0.000 1.008 100 T CB 1.014 69.774 68.868 -0.181 0.000 1.078 100 T HN 0.492 nan 8.240 nan 0.000 0.459 101 I N 2.539 122.996 120.570 -0.188 0.000 2.545 101 I HA 0.566 4.736 4.170 0.000 0.000 0.292 101 I C -1.212 174.808 176.117 -0.161 0.000 1.040 101 I CA -0.878 60.377 61.300 -0.074 0.000 1.068 101 I CB 1.870 39.856 38.000 -0.024 0.000 1.251 101 I HN 0.512 nan 8.210 nan 0.000 0.424 102 F N 3.450 123.440 119.950 0.066 0.000 2.522 102 F HA 0.744 5.271 4.527 0.000 0.000 0.324 102 F C 0.323 176.178 175.800 0.092 0.000 1.077 102 F CA -0.720 57.335 58.000 0.092 0.000 0.944 102 F CB 1.976 41.050 39.000 0.124 0.000 1.175 102 F HN 0.386 nan 8.300 nan 0.000 0.468 103 A N 2.840 125.836 122.820 0.293 0.000 2.304 103 A HA 0.626 4.946 4.320 0.000 0.000 0.314 103 A C -1.997 175.718 177.584 0.219 0.000 1.187 103 A CA -0.511 51.644 52.037 0.196 0.000 0.810 103 A CB 0.370 19.431 19.000 0.102 0.000 1.183 103 A HN 0.736 nan 8.150 nan 0.000 0.487 104 Y N 1.821 122.161 120.300 0.067 0.000 2.499 104 Y HA 0.686 5.236 4.550 0.000 0.000 0.347 104 Y C 0.284 176.154 175.900 -0.050 0.000 0.987 104 Y CA 0.462 58.561 58.100 -0.002 0.000 1.044 104 Y CB 2.065 40.511 38.460 -0.024 0.000 1.245 104 Y HN 1.398 nan 8.280 nan 0.000 0.461 105 G N 3.947 112.328 108.800 -0.699 0.000 2.356 105 G HA2 0.174 4.134 3.960 0.000 0.000 0.300 105 G HA3 0.174 4.134 3.960 0.000 0.000 0.300 105 G C -1.972 172.680 174.900 -0.412 0.000 1.331 105 G CA -0.759 44.092 45.100 -0.415 0.000 0.905 105 G HN 0.873 nan 8.290 nan 0.000 0.587 106 Q N -0.410 119.241 119.800 -0.249 0.000 2.382 106 Q HA 0.594 4.934 4.340 0.000 0.000 0.229 106 Q C -0.082 175.827 176.000 -0.151 0.000 1.006 106 Q CA -0.023 55.661 55.803 -0.198 0.000 0.916 106 Q CB 0.730 29.389 28.738 -0.131 0.000 1.235 106 Q HN 0.426 nan 8.270 nan 0.000 0.512 107 T N 1.190 115.667 114.554 -0.128 0.000 2.902 107 T HA 0.334 4.684 4.350 0.000 0.000 0.301 107 T C 0.909 175.567 174.700 -0.070 0.000 1.012 107 T CA 1.053 63.096 62.100 -0.095 0.000 1.151 107 T CB 0.185 69.003 68.868 -0.083 0.000 0.946 107 T HN 0.962 nan 8.240 nan 0.000 0.542 108 G N 2.414 111.180 108.800 -0.057 0.000 2.176 108 G HA2 -0.316 3.644 3.960 0.000 0.000 0.232 108 G HA3 -0.316 3.644 3.960 0.000 0.000 0.232 108 G C 1.008 175.874 174.900 -0.058 0.000 0.986 108 G CA 0.723 45.794 45.100 -0.049 0.000 0.643 108 G HN 0.971 nan 8.290 nan 0.000 0.522 109 T N -2.201 112.316 114.554 -0.062 0.000 3.057 109 T HA 0.458 4.808 4.350 0.000 0.000 0.254 109 T C 2.034 176.707 174.700 -0.044 0.000 1.094 109 T CA 1.660 63.721 62.100 -0.063 0.000 1.088 109 T CB 0.469 69.295 68.868 -0.070 0.000 0.934 109 T HN 2.189 nan 8.240 nan 0.000 0.497 110 G N 1.148 109.941 108.800 -0.012 0.000 2.157 110 G HA2 -0.158 3.802 3.960 0.000 0.000 0.118 110 G HA3 -0.158 3.802 3.960 0.000 0.000 0.118 110 G C 0.606 175.567 174.900 0.102 0.000 1.032 110 G CA 0.125 45.266 45.100 0.068 0.000 0.697 110 G HN 0.466 nan 8.290 nan 0.000 0.495 111 K N -0.267 120.159 120.400 0.043 0.000 1.985 111 K HA -0.051 4.269 4.320 0.000 0.000 0.210 111 K C 2.559 179.185 176.600 0.043 0.000 1.047 111 K CA 1.923 58.229 56.287 0.032 0.000 0.932 111 K CB -0.299 32.196 32.500 -0.008 0.000 0.716 111 K HN 0.281 nan 8.250 nan 0.000 0.439 112 T N 1.214 115.795 114.554 0.046 0.000 2.788 112 T HA -0.147 4.203 4.350 0.000 0.000 0.268 112 T C 1.520 176.248 174.700 0.048 0.000 1.044 112 T CA 1.153 63.276 62.100 0.038 0.000 1.139 112 T CB -0.337 68.557 68.868 0.043 0.000 0.867 112 T HN 0.176 nan 8.240 nan 0.000 0.454 113 F N 2.051 121.984 119.950 -0.029 0.000 2.102 113 F HA -0.161 4.367 4.527 0.000 0.000 0.298 113 F C 2.474 178.253 175.800 -0.036 0.000 1.105 113 F CA 1.408 59.390 58.000 -0.030 0.000 1.239 113 F CB -0.774 38.207 39.000 -0.031 0.000 0.991 113 F HN 0.044 nan 8.300 nan 0.000 0.474 114 T N 1.042 115.602 114.554 0.011 0.000 2.708 114 T HA -0.178 4.172 4.350 0.000 0.000 0.266 114 T C 2.023 176.643 174.700 -0.133 0.000 1.037 114 T CA 1.730 63.780 62.100 -0.084 0.000 1.146 114 T CB -0.172 68.702 68.868 0.010 0.000 0.865 114 T HN 0.165 nan 8.240 nan 0.000 0.435 115 M N 0.907 120.457 119.600 -0.083 0.000 2.200 115 M HA 0.042 4.522 4.480 0.000 0.000 0.265 115 M C 1.812 178.032 176.300 -0.133 0.000 1.066 115 M CA 1.512 56.760 55.300 -0.087 0.000 1.127 115 M CB -0.652 31.920 32.600 -0.046 0.000 1.379 115 M HN 0.436 nan 8.290 nan 0.000 0.420 116 E N -1.066 119.046 120.200 -0.147 0.000 2.391 116 E HA 0.368 4.718 4.350 0.000 0.000 0.206 116 E C 1.159 177.645 176.600 -0.190 0.000 0.851 116 E CA 0.353 56.660 56.400 -0.155 0.000 1.059 116 E CB 0.487 30.121 29.700 -0.110 0.000 1.065 116 E HN 0.416 nan 8.360 nan 0.000 0.512 117 G N 1.532 110.153 108.800 -0.297 0.000 2.525 117 G HA2 -0.264 3.696 3.960 0.000 0.000 0.248 117 G HA3 -0.264 3.696 3.960 0.000 0.000 0.248 117 G C -0.308 174.471 174.900 -0.202 0.000 1.238 117 G CA 0.172 44.976 45.100 -0.494 0.000 0.926 117 G HN 0.231 nan 8.290 nan 0.000 0.574 118 E N -1.112 119.017 120.200 -0.117 0.000 2.408 118 E HA 0.607 4.957 4.350 0.000 0.000 0.266 118 E C -0.692 175.938 176.600 0.051 0.000 1.025 118 E CA -1.144 55.283 56.400 0.045 0.000 0.881 118 E CB 1.117 30.933 29.700 0.192 0.000 1.660 118 E HN 0.463 nan 8.360 nan 0.000 0.458 119 R N 0.355 120.909 120.500 0.090 0.000 2.589 119 R HA 0.501 4.841 4.340 0.000 0.000 0.293 119 R C -0.727 175.640 176.300 0.112 0.000 0.963 119 R CA -0.696 55.464 56.100 0.101 0.000 0.905 119 R CB 1.615 31.989 30.300 0.123 0.000 1.144 119 R HN 0.367 nan 8.270 nan 0.000 0.459 120 S N 3.786 119.566 115.700 0.132 0.000 2.562 120 S HA 0.207 4.677 4.470 0.000 0.000 0.281 120 S C -1.895 172.792 174.600 0.144 0.000 1.333 120 S CA -0.730 57.572 58.200 0.169 0.000 1.052 120 S CB 0.328 63.716 63.200 0.313 0.000 0.884 120 S HN 0.346 nan 8.310 nan 0.000 0.506 121 P HA 0.160 nan 4.420 nan 0.000 0.270 121 P C -0.013 177.322 177.300 0.058 0.000 1.223 121 P CA -0.023 63.122 63.100 0.076 0.000 0.785 121 P CB 0.094 31.830 31.700 0.061 0.000 0.923 122 N N 0.505 119.229 118.700 0.040 0.000 2.735 122 N HA -0.198 4.542 4.740 0.000 0.000 0.248 122 N C -0.242 175.275 175.510 0.011 0.000 1.083 122 N CA 1.236 54.298 53.050 0.020 0.000 0.703 122 N CB -1.744 36.747 38.487 0.006 0.000 1.005 122 N HN 0.607 nan 8.380 nan 0.000 0.550 123 E N -1.460 118.759 120.200 0.032 0.000 2.494 123 E HA -0.364 3.986 4.350 0.000 0.000 0.249 123 E C 0.794 177.386 176.600 -0.013 0.000 1.184 123 E CA 0.986 57.403 56.400 0.028 0.000 0.727 123 E CB -0.687 29.023 29.700 0.018 0.000 1.281 123 E HN 0.713 nan 8.360 nan 0.000 0.405 124 E N -0.947 119.236 120.200 -0.028 0.000 2.110 124 E HA -0.144 4.206 4.350 0.000 0.000 0.193 124 E C 0.197 176.576 176.600 -0.369 0.000 0.988 124 E CA 1.236 57.516 56.400 -0.200 0.000 0.804 124 E CB 0.253 29.825 29.700 -0.214 0.000 0.745 124 E HN 0.358 nan 8.360 nan 0.000 0.458 125 Y N -1.088 119.197 120.300 -0.024 0.000 2.662 125 Y HA 0.314 4.864 4.550 0.000 0.000 0.335 125 Y C 0.084 175.943 175.900 -0.069 0.000 1.066 125 Y CA -1.106 56.962 58.100 -0.053 0.000 1.116 125 Y CB 1.641 40.064 38.460 -0.061 0.000 1.308 125 Y HN -0.254 nan 8.280 nan 0.000 0.502 126 T N -0.927 113.678 114.554 0.084 0.000 2.934 126 T HA 0.037 4.388 4.350 0.000 0.000 0.283 126 T C 0.900 175.530 174.700 -0.116 0.000 1.005 126 T CA -0.847 61.210 62.100 -0.072 0.000 1.041 126 T CB 0.733 69.497 68.868 -0.173 0.000 1.042 126 T HN 0.933 nan 8.240 nan 0.000 0.505 127 W N 1.759 122.905 121.300 -0.256 0.000 2.364 127 W HA -0.129 4.531 4.660 0.000 0.000 0.281 127 W C 0.679 177.064 176.519 -0.223 0.000 1.219 127 W CA 1.247 58.432 57.345 -0.266 0.000 1.220 127 W CB -0.646 28.522 29.460 -0.487 0.000 1.127 127 W HN 0.813 nan 8.180 nan 0.000 0.556 128 E N 0.750 120.313 120.200 -1.063 0.000 2.358 128 E HA -0.102 4.248 4.350 0.000 0.000 0.195 128 E C 1.543 177.750 176.600 -0.655 0.000 1.010 128 E CA 0.938 56.648 56.400 -1.151 0.000 0.856 128 E CB -0.210 28.794 29.700 -1.159 0.000 0.795 128 E HN 0.534 nan 8.360 nan 0.000 0.504 129 E N 0.940 120.899 120.200 -0.401 0.000 2.447 129 E HA 0.007 4.358 4.350 0.000 0.000 0.204 129 E C 0.167 176.535 176.600 -0.388 0.000 0.977 129 E CA -0.173 56.065 56.400 -0.271 0.000 0.950 129 E CB 0.301 29.980 29.700 -0.035 0.000 0.975 129 E HN 0.060 nan 8.360 nan 0.000 0.496 130 D N 2.934 123.135 120.400 -0.332 0.000 2.502 130 D HA -0.036 4.604 4.640 0.000 0.000 0.249 130 D C -1.479 174.559 176.300 -0.437 0.000 1.188 130 D CA -1.300 52.437 54.000 -0.439 0.000 0.890 130 D CB 1.139 41.853 40.800 -0.143 0.000 1.140 130 D HN -0.050 nan 8.370 nan 0.000 0.505 131 P HA -0.071 nan 4.420 nan 0.000 0.225 131 P C 1.464 178.639 177.300 -0.207 0.000 1.148 131 P CA 0.604 63.499 63.100 -0.342 0.000 0.779 131 P CB 0.364 31.871 31.700 -0.322 0.000 0.780 132 L N -1.519 119.593 121.223 -0.185 0.000 2.446 132 L HA 0.166 4.506 4.340 0.000 0.000 0.219 132 L C 1.260 178.002 176.870 -0.214 0.000 1.116 132 L CA -0.225 54.546 54.840 -0.116 0.000 0.844 132 L CB -0.800 41.263 42.059 0.008 0.000 0.970 132 L HN -0.135 nan 8.230 nan 0.000 0.457 133 A N 0.715 123.429 122.820 -0.177 0.000 2.587 133 A HA 0.332 4.652 4.320 0.000 0.000 0.233 133 A C 0.771 178.215 177.584 -0.233 0.000 1.049 133 A CA 0.848 52.790 52.037 -0.159 0.000 0.754 133 A CB -0.111 18.824 19.000 -0.108 0.000 0.977 133 A HN 0.311 nan 8.150 nan 0.000 0.509 134 G N 0.067 108.729 108.800 -0.229 0.000 2.828 134 G HA2 0.464 4.424 3.960 0.000 0.000 0.244 134 G HA3 0.464 4.424 3.960 0.000 0.000 0.244 134 G C 0.960 175.792 174.900 -0.114 0.000 1.365 134 G CA -0.255 44.702 45.100 -0.238 0.000 1.041 134 G HN 0.621 nan 8.290 nan 0.000 0.560 135 I N -0.085 120.442 120.570 -0.071 0.000 2.118 135 I HA -0.232 3.938 4.170 0.000 0.000 0.241 135 I C 2.704 178.822 176.117 0.003 0.000 1.070 135 I CA 1.341 62.658 61.300 0.029 0.000 1.327 135 I CB -0.303 37.696 38.000 -0.003 0.000 1.034 135 I HN 0.355 nan 8.210 nan 0.000 0.405 136 I N 0.702 121.204 120.570 -0.113 0.000 2.151 136 I HA -0.224 3.946 4.170 0.000 0.000 0.243 136 I C -0.286 175.749 176.117 -0.137 0.000 1.080 136 I CA 1.674 62.839 61.300 -0.226 0.000 1.339 136 I CB -1.886 35.798 38.000 -0.527 0.000 1.039 136 I HN 0.243 nan 8.210 nan 0.000 0.409 137 P HA -0.099 nan 4.420 nan 0.000 0.215 137 P C 1.538 178.932 177.300 0.157 0.000 1.157 137 P CA 1.435 64.574 63.100 0.065 0.000 0.856 137 P CB -0.150 31.597 31.700 0.078 0.000 0.786 138 R N -0.435 120.073 120.500 0.012 0.000 2.083 138 R HA -0.071 4.270 4.340 0.000 0.000 0.237 138 R C 2.521 178.812 176.300 -0.015 0.000 1.137 138 R CA 2.088 58.104 56.100 -0.140 0.000 0.951 138 R CB -1.365 28.661 30.300 -0.456 0.000 0.851 138 R HN 0.179 nan 8.270 nan 0.000 0.434 139 T N 1.647 116.288 114.554 0.145 0.000 2.652 139 T HA -0.145 4.205 4.350 0.000 0.000 0.267 139 T C 1.880 176.697 174.700 0.194 0.000 1.039 139 T CA 1.318 63.569 62.100 0.251 0.000 1.153 139 T CB -0.226 68.768 68.868 0.211 0.000 0.863 139 T HN 0.120 nan 8.240 nan 0.000 0.428 140 L N 0.153 121.500 121.223 0.207 0.000 2.083 140 L HA -0.134 4.206 4.340 0.000 0.000 0.209 140 L C 2.644 179.767 176.870 0.422 0.000 1.083 140 L CA 1.383 56.389 54.840 0.277 0.000 0.752 140 L CB -0.597 41.636 42.059 0.290 0.000 0.899 140 L HN 0.447 nan 8.230 nan 0.000 0.433 141 H N -0.329 118.950 119.070 0.349 0.000 2.389 141 H HA -0.121 4.435 4.556 0.000 0.000 0.299 141 H C 2.016 177.465 175.328 0.202 0.000 1.081 141 H CA 1.203 57.458 56.048 0.346 0.000 1.345 141 H CB 0.421 30.294 29.762 0.185 0.000 1.393 141 H HN 0.326 nan 8.280 nan 0.000 0.520 142 Q N 0.679 120.583 119.800 0.173 0.000 2.172 142 Q HA -0.033 4.307 4.340 0.000 0.000 0.200 142 Q C 2.759 178.758 176.000 -0.002 0.000 0.964 142 Q CA 0.574 56.421 55.803 0.073 0.000 0.855 142 Q CB -0.075 28.752 28.738 0.148 0.000 0.918 142 Q HN 0.581 nan 8.270 nan 0.000 0.444 143 I N -0.039 120.513 120.570 -0.030 0.000 2.118 143 I HA -0.294 3.876 4.170 0.000 0.000 0.241 143 I C 1.851 177.774 176.117 -0.324 0.000 1.070 143 I CA 1.340 62.507 61.300 -0.220 0.000 1.327 143 I CB -0.407 37.415 38.000 -0.296 0.000 1.034 143 I HN 0.058 nan 8.210 nan 0.000 0.405 144 F N 0.857 120.803 119.950 -0.007 0.000 2.234 144 F HA -0.164 4.363 4.527 0.000 0.000 0.299 144 F C 2.377 178.153 175.800 -0.040 0.000 1.087 144 F CA 1.224 59.264 58.000 0.067 0.000 1.340 144 F CB -0.539 38.532 39.000 0.117 0.000 1.031 144 F HN 0.037 nan 8.300 nan 0.000 0.500 145 E N 0.958 121.162 120.200 0.006 0.000 1.994 145 E HA -0.148 4.202 4.350 0.000 0.000 0.197 145 E C 2.015 178.591 176.600 -0.040 0.000 0.982 145 E CA 1.332 57.705 56.400 -0.046 0.000 0.855 145 E CB -0.216 29.429 29.700 -0.092 0.000 0.806 145 E HN 0.161 nan 8.360 nan 0.000 0.495 146 K N 0.219 120.583 120.400 -0.059 0.000 2.334 146 K HA -0.226 4.095 4.320 0.000 0.000 0.204 146 K C 1.997 178.519 176.600 -0.130 0.000 1.043 146 K CA 1.352 57.594 56.287 -0.076 0.000 0.933 146 K CB -0.282 32.179 32.500 -0.065 0.000 0.734 146 K HN 0.218 nan 8.250 nan 0.000 0.479 147 L N -0.316 120.770 121.223 -0.227 0.000 2.362 147 L HA -0.021 4.319 4.340 0.000 0.000 0.204 147 L C 2.266 179.104 176.870 -0.052 0.000 1.060 147 L CA 0.571 55.206 54.840 -0.341 0.000 0.827 147 L CB -0.435 40.974 42.059 -1.085 0.000 1.027 147 L HN 0.116 nan 8.230 nan 0.000 0.474 148 T N 0.139 114.756 114.554 0.105 0.000 2.635 148 T HA -0.194 4.156 4.350 0.000 0.000 0.267 148 T C 1.296 176.073 174.700 0.127 0.000 1.040 148 T CA 1.960 64.202 62.100 0.237 0.000 1.156 148 T CB -0.211 68.799 68.868 0.237 0.000 0.863 148 T HN 0.299 nan 8.240 nan 0.000 0.430 149 D N 1.427 121.869 120.400 0.069 0.000 2.137 149 D HA -0.043 4.597 4.640 0.000 0.000 0.193 149 D C 1.163 177.488 176.300 0.042 0.000 0.993 149 D CA 0.753 54.780 54.000 0.045 0.000 0.846 149 D CB -0.871 39.942 40.800 0.023 0.000 0.990 149 D HN 0.405 nan 8.370 nan 0.000 0.448 150 N N 0.433 119.148 118.700 0.024 0.000 2.207 150 N HA 0.021 4.761 4.740 0.000 0.000 0.220 150 N C 0.807 176.344 175.510 0.045 0.000 1.303 150 N CA 0.770 53.832 53.050 0.020 0.000 0.875 150 N CB 0.208 38.691 38.487 -0.006 0.000 1.094 150 N HN 0.157 nan 8.380 nan 0.000 0.435 151 G N 0.421 109.246 108.800 0.041 0.000 3.541 151 G HA2 0.181 4.141 3.960 0.000 0.000 0.253 151 G HA3 0.181 4.141 3.960 0.000 0.000 0.253 151 G C -0.323 174.620 174.900 0.072 0.000 1.017 151 G CA -0.261 44.872 45.100 0.056 0.000 1.832 151 G HN 0.379 nan 8.290 nan 0.000 0.649 152 T N -0.048 114.573 114.554 0.111 0.000 2.823 152 T HA 0.429 4.780 4.350 0.000 0.000 0.279 152 T C -0.315 174.559 174.700 0.291 0.000 0.998 152 T CA -0.582 61.610 62.100 0.153 0.000 0.994 152 T CB 2.672 71.586 68.868 0.077 0.000 0.960 152 T HN 0.304 nan 8.240 nan 0.000 0.448 153 E N 1.790 122.128 120.200 0.231 0.000 2.231 153 E HA 0.646 4.996 4.350 0.000 0.000 0.277 153 E C -1.071 175.716 176.600 0.312 0.000 0.999 153 E CA -0.729 55.785 56.400 0.190 0.000 0.827 153 E CB 0.923 30.680 29.700 0.095 0.000 1.101 153 E HN 0.646 nan 8.360 nan 0.000 0.393 154 F N -0.439 119.540 119.950 0.047 0.000 2.714 154 F HA 0.346 4.873 4.527 0.000 0.000 0.313 154 F C -1.282 174.556 175.800 0.063 0.000 1.104 154 F CA -1.049 56.980 58.000 0.048 0.000 1.005 154 F CB 0.421 39.429 39.000 0.013 0.000 1.268 154 F HN 0.265 nan 8.300 nan 0.000 0.449 155 S N 1.571 117.334 115.700 0.105 0.000 2.621 155 S HA 0.931 5.401 4.470 0.000 0.000 0.302 155 S C -1.454 173.265 174.600 0.199 0.000 1.093 155 S CA -0.851 57.373 58.200 0.040 0.000 1.017 155 S CB 2.028 65.236 63.200 0.012 0.000 1.077 155 S HN 0.929 nan 8.310 nan 0.000 0.517 156 V N 1.827 121.826 119.914 0.143 0.000 2.525 156 V HA 0.509 4.629 4.120 0.000 0.000 0.299 156 V C -0.602 175.550 176.094 0.097 0.000 1.034 156 V CA -0.589 61.793 62.300 0.136 0.000 0.863 156 V CB 1.687 33.561 31.823 0.084 0.000 0.999 156 V HN 0.911 nan 8.190 nan 0.000 0.423 157 K N 3.419 123.870 120.400 0.084 0.000 2.270 157 K HA 0.837 5.158 4.320 0.000 0.000 0.255 157 K C -0.985 175.616 176.600 0.002 0.000 0.936 157 K CA -0.711 55.597 56.287 0.036 0.000 0.809 157 K CB 2.627 35.157 32.500 0.049 0.000 1.131 157 K HN 0.581 nan 8.250 nan 0.000 0.427 158 V N -1.134 118.746 119.914 -0.056 0.000 2.823 158 V HA 0.797 4.917 4.120 0.000 0.000 0.312 158 V C -0.581 175.348 176.094 -0.274 0.000 1.072 158 V CA -0.655 61.528 62.300 -0.195 0.000 0.937 158 V CB 1.664 33.365 31.823 -0.203 0.000 1.013 158 V HN 0.879 nan 8.190 nan 0.000 0.430 159 S N 3.746 119.201 115.700 -0.409 0.000 2.588 159 S HA 0.876 5.346 4.470 0.000 0.000 0.275 159 S C -1.440 172.891 174.600 -0.447 0.000 1.130 159 S CA -0.776 57.238 58.200 -0.311 0.000 0.855 159 S CB 2.018 65.125 63.200 -0.155 0.000 1.116 159 S HN 1.619 nan 8.310 nan 0.000 0.472 160 L N 2.284 123.357 121.223 -0.250 0.000 2.471 160 L HA 0.573 4.913 4.340 0.000 0.000 0.263 160 L C -1.621 175.252 176.870 0.005 0.000 0.985 160 L CA -0.769 53.990 54.840 -0.135 0.000 0.868 160 L CB 1.150 43.174 42.059 -0.059 0.000 1.203 160 L HN 0.919 nan 8.230 nan 0.000 0.429 161 L N 4.768 126.014 121.223 0.037 0.000 2.294 161 L HA 0.554 4.894 4.340 0.000 0.000 0.283 161 L C -0.653 176.303 176.870 0.144 0.000 1.015 161 L CA -0.215 54.673 54.840 0.080 0.000 0.831 161 L CB 1.325 43.410 42.059 0.044 0.000 1.217 161 L HN 0.664 nan 8.230 nan 0.000 0.420 162 E N 5.647 125.980 120.200 0.221 0.000 2.195 162 E HA 0.475 4.826 4.350 0.000 0.000 0.271 162 E C -1.086 175.739 176.600 0.375 0.000 0.923 162 E CA -0.792 55.780 56.400 0.287 0.000 0.790 162 E CB 2.877 32.769 29.700 0.321 0.000 1.155 162 E HN 0.485 nan 8.360 nan 0.000 0.402 163 I N 2.479 123.247 120.570 0.331 0.000 2.339 163 I HA 0.300 4.470 4.170 0.000 0.000 0.290 163 I C -1.065 175.289 176.117 0.395 0.000 0.994 163 I CA -0.844 60.670 61.300 0.355 0.000 1.191 163 I CB 0.626 38.776 38.000 0.248 0.000 1.343 163 I HN 0.484 nan 8.210 nan 0.000 0.458 164 Y N 6.380 126.890 120.300 0.350 0.000 2.386 164 Y HA 0.314 4.864 4.550 0.000 0.000 0.334 164 Y C 0.533 176.593 175.900 0.266 0.000 1.002 164 Y CA -0.899 57.348 58.100 0.245 0.000 1.068 164 Y CB 1.141 39.741 38.460 0.232 0.000 1.203 164 Y HN 0.683 nan 8.280 nan 0.000 0.443 165 N N 4.059 122.630 118.700 -0.215 0.000 2.716 165 N HA -0.226 4.514 4.740 0.000 0.000 0.250 165 N C -0.417 175.133 175.510 0.067 0.000 1.033 165 N CA 1.739 54.738 53.050 -0.084 0.000 0.727 165 N CB -0.643 37.839 38.487 -0.009 0.000 0.950 165 N HN 0.828 nan 8.380 nan 0.000 0.541 166 E N -2.363 117.882 120.200 0.075 0.000 2.791 166 E HA -0.243 4.108 4.350 0.000 0.000 0.271 166 E C -0.585 176.046 176.600 0.053 0.000 1.044 166 E CA 1.316 57.750 56.400 0.057 0.000 0.814 166 E CB -1.509 28.205 29.700 0.023 0.000 1.400 166 E HN 0.813 nan 8.360 nan 0.000 0.423 167 E N -0.420 119.851 120.200 0.119 0.000 2.263 167 E HA 0.662 5.012 4.350 0.000 0.000 0.264 167 E C 0.076 176.617 176.600 -0.099 0.000 0.923 167 E CA -0.866 55.523 56.400 -0.019 0.000 0.802 167 E CB 1.530 31.235 29.700 0.009 0.000 1.228 167 E HN -0.025 nan 8.360 nan 0.000 0.417 168 L N 2.052 123.041 121.223 -0.390 0.000 2.329 168 L HA 0.572 4.912 4.340 0.000 0.000 0.279 168 L C -0.966 175.540 176.870 -0.607 0.000 1.014 168 L CA -0.672 53.998 54.840 -0.284 0.000 0.814 168 L CB 0.561 42.526 42.059 -0.156 0.000 1.257 168 L HN 0.413 nan 8.230 nan 0.000 0.424 169 F N 0.125 120.129 119.950 0.089 0.000 2.588 169 F HA 0.376 4.903 4.527 0.000 0.000 0.314 169 F C -0.121 175.711 175.800 0.054 0.000 1.069 169 F CA -0.856 57.187 58.000 0.071 0.000 0.931 169 F CB 1.811 40.866 39.000 0.092 0.000 1.260 169 F HN 0.328 nan 8.300 nan 0.000 0.465 170 D N 2.494 123.003 120.400 0.182 0.000 2.392 170 D HA 0.253 4.893 4.640 0.000 0.000 0.228 170 D C -0.022 176.337 176.300 0.098 0.000 1.074 170 D CA -0.150 53.909 54.000 0.098 0.000 0.838 170 D CB 1.247 42.077 40.800 0.050 0.000 1.067 170 D HN 0.374 nan 8.370 nan 0.000 0.511 171 L N 4.261 125.536 121.223 0.086 0.000 2.653 171 L HA 0.179 4.520 4.340 0.000 0.000 0.232 171 L C 1.176 178.063 176.870 0.027 0.000 1.169 171 L CA 0.378 55.255 54.840 0.062 0.000 0.951 171 L CB -0.162 41.952 42.059 0.090 0.000 1.181 171 L HN 0.539 nan 8.230 nan 0.000 0.460 172 L N -1.552 119.677 121.223 0.010 0.000 3.039 172 L HA 0.185 4.525 4.340 0.000 0.000 0.269 172 L C 0.922 177.785 176.870 -0.011 0.000 1.169 172 L CA 0.029 54.863 54.840 -0.010 0.000 0.986 172 L CB 0.536 42.570 42.059 -0.041 0.000 1.377 172 L HN 0.236 nan 8.230 nan 0.000 0.575 173 N N 2.464 121.163 118.700 -0.001 0.000 2.401 173 N HA 0.103 4.843 4.740 0.000 0.000 0.255 173 N C -1.917 173.592 175.510 -0.001 0.000 1.110 173 N CA -1.280 51.770 53.050 0.000 0.000 0.949 173 N CB 1.491 39.983 38.487 0.008 0.000 1.110 173 N HN -0.090 nan 8.380 nan 0.000 0.490 174 P HA 0.086 nan 4.420 nan 0.000 0.245 174 P C 0.261 177.559 177.300 -0.004 0.000 1.206 174 P CA 0.381 63.477 63.100 -0.007 0.000 0.781 174 P CB 0.436 32.131 31.700 -0.009 0.000 0.994 175 S N -1.591 114.109 115.700 -0.000 0.000 2.524 175 S HA 0.098 4.568 4.470 0.000 0.000 0.216 175 S C 0.992 175.594 174.600 0.003 0.000 0.987 175 S CA -0.076 58.125 58.200 0.001 0.000 0.909 175 S CB -0.279 62.922 63.200 0.003 0.000 0.781 175 S HN 0.245 nan 8.310 nan 0.000 0.521 176 S N 1.754 117.457 115.700 0.006 0.000 2.600 176 S HA 0.587 5.057 4.470 0.000 0.000 0.300 176 S C -1.330 173.276 174.600 0.010 0.000 1.087 176 S CA -0.942 57.265 58.200 0.011 0.000 0.965 176 S CB 1.806 65.017 63.200 0.018 0.000 1.089 176 S HN 0.286 nan 8.310 nan 0.000 0.496 177 D N 0.375 120.783 120.400 0.013 0.000 2.217 177 D HA 0.441 5.081 4.640 0.000 0.000 0.248 177 D C 1.731 178.050 176.300 0.031 0.000 1.008 177 D CA -0.608 53.396 54.000 0.006 0.000 0.914 177 D CB 1.393 42.188 40.800 -0.008 0.000 1.182 177 D HN 0.552 nan 8.370 nan 0.000 0.451 178 V N 0.995 120.915 119.914 0.010 0.000 2.250 178 V HA -0.347 3.773 4.120 0.000 0.000 0.253 178 V C 1.977 178.182 176.094 0.185 0.000 1.065 178 V CA 2.287 64.616 62.300 0.048 0.000 1.039 178 V CB -1.877 29.868 31.823 -0.130 0.000 0.647 178 V HN 0.762 nan 8.190 nan 0.000 0.446 179 S N 0.870 116.624 115.700 0.090 0.000 2.512 179 S HA -0.200 4.270 4.470 0.000 0.000 0.253 179 S C 0.765 175.491 174.600 0.210 0.000 0.984 179 S CA 1.380 59.677 58.200 0.162 0.000 0.962 179 S CB -1.198 62.037 63.200 0.060 0.000 0.747 179 S HN 0.893 nan 8.310 nan 0.000 0.525 180 E N 2.478 122.777 120.200 0.165 0.000 2.001 180 E HA 0.226 4.576 4.350 0.000 0.000 0.279 180 E C -0.246 176.357 176.600 0.005 0.000 1.045 180 E CA -0.416 56.030 56.400 0.076 0.000 0.833 180 E CB 0.375 30.103 29.700 0.047 0.000 1.077 180 E HN 0.580 nan 8.360 nan 0.000 0.397 181 R N 2.537 122.962 120.500 -0.125 0.000 2.490 181 R HA 0.417 4.757 4.340 0.000 0.000 0.278 181 R C 0.109 176.264 176.300 -0.241 0.000 1.069 181 R CA -0.541 55.302 56.100 -0.429 0.000 1.080 181 R CB 0.690 30.675 30.300 -0.524 0.000 1.030 181 R HN 0.303 nan 8.270 nan 0.000 0.491 182 L N 1.500 122.570 121.223 -0.254 0.000 2.416 182 L HA 0.302 4.642 4.340 0.000 0.000 0.262 182 L C 0.253 177.024 176.870 -0.166 0.000 1.093 182 L CA -0.949 53.807 54.840 -0.141 0.000 0.801 182 L CB 1.029 43.030 42.059 -0.097 0.000 1.191 182 L HN 0.546 nan 8.230 nan 0.000 0.459 183 Q N 1.446 121.160 119.800 -0.143 0.000 2.274 183 Q HA 0.577 4.917 4.340 0.000 0.000 0.260 183 Q C -0.915 174.828 176.000 -0.428 0.000 0.974 183 Q CA -0.391 55.219 55.803 -0.322 0.000 0.876 183 Q CB 2.895 31.436 28.738 -0.328 0.000 1.297 183 Q HN 0.483 nan 8.270 nan 0.000 0.446 184 M N 2.629 121.876 119.600 -0.588 0.000 2.383 184 M HA 0.572 5.052 4.480 0.000 0.000 0.325 184 M C -1.765 174.147 176.300 -0.648 0.000 1.092 184 M CA -0.463 54.600 55.300 -0.395 0.000 0.961 184 M CB 1.055 33.533 32.600 -0.204 0.000 1.672 184 M HN 0.631 nan 8.290 nan 0.000 0.438 185 F N 0.047 119.992 119.950 -0.009 0.000 2.664 185 F HA 0.492 5.019 4.527 0.000 0.000 0.329 185 F C -0.330 175.466 175.800 -0.006 0.000 1.090 185 F CA -0.927 57.069 58.000 -0.006 0.000 0.978 185 F CB 0.972 39.968 39.000 -0.007 0.000 1.378 185 F HN 0.401 nan 8.300 nan 0.000 0.495 186 D N -0.151 120.370 120.400 0.202 0.000 2.312 186 D HA 0.175 4.816 4.640 0.000 0.000 0.248 186 D C -1.020 175.333 176.300 0.089 0.000 1.086 186 D CA -0.041 54.022 54.000 0.104 0.000 0.948 186 D CB 0.709 41.551 40.800 0.070 0.000 1.162 186 D HN 0.284 nan 8.370 nan 0.000 0.446 187 D N 0.659 121.089 120.400 0.049 0.000 2.347 187 D HA 0.156 4.796 4.640 0.000 0.000 0.235 187 D C -1.559 174.750 176.300 0.015 0.000 1.149 187 D CA -2.013 52.005 54.000 0.029 0.000 0.850 187 D CB 1.423 42.234 40.800 0.019 0.000 1.061 187 D HN 0.026 nan 8.370 nan 0.000 0.487 188 P HA -0.101 nan 4.420 nan 0.000 0.220 188 P C 1.158 178.458 177.300 -0.001 0.000 1.148 188 P CA 0.776 63.877 63.100 0.002 0.000 0.803 188 P CB 0.861 32.556 31.700 -0.009 0.000 0.782 189 R N 0.668 121.167 120.500 -0.002 0.000 2.094 189 R HA 0.013 4.353 4.340 0.000 0.000 0.214 189 R C 1.405 177.704 176.300 -0.002 0.000 1.174 189 R CA 0.946 57.045 56.100 -0.002 0.000 0.919 189 R CB -0.756 29.543 30.300 -0.001 0.000 0.795 189 R HN 0.290 nan 8.270 nan 0.000 0.465 190 N N 2.805 121.503 118.700 -0.002 0.000 2.401 190 N HA 0.005 4.745 4.740 0.000 0.000 0.255 190 N C -1.001 174.503 175.510 -0.011 0.000 1.110 190 N CA -0.208 52.838 53.050 -0.006 0.000 0.949 190 N CB 0.969 39.452 38.487 -0.007 0.000 1.110 190 N HN 0.198 nan 8.380 nan 0.000 0.490 191 K N 2.606 122.997 120.400 -0.014 0.000 2.402 191 K HA -0.128 4.192 4.320 0.000 0.000 0.265 191 K C 0.637 177.212 176.600 -0.042 0.000 0.978 191 K CA -0.060 56.214 56.287 -0.022 0.000 0.913 191 K CB 0.525 33.012 32.500 -0.020 0.000 0.954 191 K HN 0.803 nan 8.250 nan 0.000 0.511 192 R N -1.396 119.067 120.500 -0.061 0.000 3.946 192 R HA -0.186 4.154 4.340 0.000 0.000 0.329 192 R C -0.682 175.561 176.300 -0.095 0.000 1.209 192 R CA 1.211 57.244 56.100 -0.113 0.000 0.909 192 R CB -2.267 27.936 30.300 -0.162 0.000 1.355 192 R HN 0.881 nan 8.270 nan 0.000 0.539 193 G N -0.242 108.529 108.800 -0.049 0.000 2.574 193 G HA2 0.656 4.616 3.960 0.000 0.000 0.299 193 G HA3 0.656 4.616 3.960 0.000 0.000 0.299 193 G C -0.385 174.514 174.900 -0.003 0.000 1.298 193 G CA -0.383 44.701 45.100 -0.028 0.000 0.952 193 G HN 0.777 nan 8.290 nan 0.000 0.477 194 V N -1.405 118.514 119.914 0.009 0.000 3.103 194 V HA 0.836 4.956 4.120 0.000 0.000 0.318 194 V C -0.481 175.644 176.094 0.051 0.000 1.114 194 V CA -1.293 61.028 62.300 0.035 0.000 1.020 194 V CB 1.820 33.658 31.823 0.025 0.000 1.085 194 V HN 0.632 nan 8.190 nan 0.000 0.446 195 I N 1.965 122.594 120.570 0.098 0.000 2.436 195 I HA 0.508 4.678 4.170 0.000 0.000 0.289 195 I C -0.934 175.279 176.117 0.160 0.000 1.010 195 I CA -0.382 60.986 61.300 0.114 0.000 1.098 195 I CB 1.894 39.965 38.000 0.119 0.000 1.266 195 I HN 0.527 nan 8.210 nan 0.000 0.434 196 I N 6.859 127.490 120.570 0.101 0.000 2.328 196 I HA 0.231 4.401 4.170 0.000 0.000 0.287 196 I C 0.239 176.418 176.117 0.104 0.000 1.012 196 I CA -0.592 60.755 61.300 0.078 0.000 1.195 196 I CB 0.902 38.914 38.000 0.020 0.000 1.350 196 I HN 0.344 nan 8.210 nan 0.000 0.464 197 K N 5.183 125.691 120.400 0.180 0.000 2.382 197 K HA 0.219 4.539 4.320 0.000 0.000 0.286 197 K C 0.958 177.611 176.600 0.089 0.000 1.062 197 K CA 0.829 57.226 56.287 0.183 0.000 1.000 197 K CB 0.380 33.113 32.500 0.388 0.000 0.954 197 K HN 0.945 nan 8.250 nan 0.000 0.470 198 G N 3.246 112.080 108.800 0.056 0.000 2.175 198 G HA2 -0.231 3.729 3.960 0.000 0.000 0.244 198 G HA3 -0.231 3.729 3.960 0.000 0.000 0.244 198 G C 0.162 175.073 174.900 0.018 0.000 0.982 198 G CA -0.171 44.947 45.100 0.031 0.000 0.641 198 G HN 0.556 nan 8.290 nan 0.000 0.527 199 L N 1.670 122.903 121.223 0.017 0.000 2.462 199 L HA 0.285 4.625 4.340 0.000 0.000 0.272 199 L C 0.115 176.983 176.870 -0.002 0.000 1.166 199 L CA -0.149 54.694 54.840 0.005 0.000 0.880 199 L CB 0.424 42.485 42.059 0.004 0.000 1.142 199 L HN 0.136 nan 8.230 nan 0.000 0.473 200 E N 5.034 125.227 120.200 -0.010 0.000 2.354 200 E HA 0.183 4.533 4.350 0.000 0.000 0.269 200 E C -0.728 175.850 176.600 -0.037 0.000 1.036 200 E CA -0.016 56.373 56.400 -0.018 0.000 0.876 200 E CB 1.006 30.695 29.700 -0.018 0.000 1.009 200 E HN 0.488 nan 8.360 nan 0.000 0.416 201 E N 2.946 123.126 120.200 -0.032 0.000 2.186 201 E HA 0.346 4.696 4.350 0.000 0.000 0.255 201 E C -0.278 176.299 176.600 -0.039 0.000 0.881 201 E CA -0.355 56.020 56.400 -0.040 0.000 0.752 201 E CB 1.190 30.880 29.700 -0.016 0.000 1.176 201 E HN 0.337 nan 8.360 nan 0.000 0.421 202 I N 1.747 122.283 120.570 -0.056 0.000 2.385 202 I HA 0.188 4.358 4.170 0.000 0.000 0.294 202 I C 0.454 176.530 176.117 -0.068 0.000 0.988 202 I CA -0.566 60.702 61.300 -0.053 0.000 1.265 202 I CB 1.467 39.438 38.000 -0.049 0.000 1.388 202 I HN 0.209 nan 8.210 nan 0.000 0.480 203 T N 5.571 120.052 114.554 -0.121 0.000 2.794 203 T HA 0.245 4.595 4.350 0.000 0.000 0.296 203 T C 0.084 174.595 174.700 -0.314 0.000 0.949 203 T CA -0.402 61.562 62.100 -0.227 0.000 1.101 203 T CB 0.943 69.605 68.868 -0.343 0.000 0.905 203 T HN 0.262 nan 8.240 nan 0.000 0.516 204 V N 5.056 124.908 119.914 -0.103 0.000 2.304 204 V HA 0.154 4.274 4.120 0.000 0.000 0.262 204 V C 0.872 177.019 176.094 0.088 0.000 1.061 204 V CA -0.461 61.870 62.300 0.051 0.000 0.872 204 V CB -0.187 31.827 31.823 0.318 0.000 1.077 204 V HN 0.946 nan 8.190 nan 0.000 0.480 205 H N 3.045 122.166 119.070 0.085 0.000 2.387 205 H HA -0.040 4.517 4.556 0.000 0.000 0.299 205 H C 0.917 176.196 175.328 -0.083 0.000 1.090 205 H CA 1.702 57.762 56.048 0.021 0.000 1.332 205 H CB 0.237 29.991 29.762 -0.013 0.000 1.386 205 H HN 0.832 nan 8.280 nan 0.000 0.516 206 N N -1.843 116.741 118.700 -0.194 0.000 2.934 206 N HA 0.087 4.827 4.740 0.000 0.000 0.253 206 N C 0.104 175.105 175.510 -0.850 0.000 1.466 206 N CA -0.937 51.770 53.050 -0.571 0.000 0.858 206 N CB 1.266 39.625 38.487 -0.212 0.000 1.459 206 N HN -0.226 nan 8.380 nan 0.000 0.532 207 K N -0.297 119.604 120.400 -0.832 0.000 2.152 207 K HA -0.139 4.181 4.320 0.000 0.000 0.206 207 K C -0.575 176.100 176.600 0.124 0.000 1.048 207 K CA 1.736 57.854 56.287 -0.281 0.000 0.933 207 K CB -0.584 31.898 32.500 -0.032 0.000 0.721 207 K HN 0.696 nan 8.250 nan 0.000 0.447 208 D N 0.394 120.830 120.400 0.060 0.000 2.504 208 D HA 0.005 4.645 4.640 0.000 0.000 0.243 208 D C 0.588 176.935 176.300 0.079 0.000 1.203 208 D CA 0.236 54.331 54.000 0.158 0.000 0.847 208 D CB 0.518 41.386 40.800 0.114 0.000 0.973 208 D HN 0.325 nan 8.370 nan 0.000 0.490 209 E N -0.756 119.458 120.200 0.024 0.000 2.603 209 E HA 0.039 4.389 4.350 0.000 0.000 0.224 209 E C 1.401 177.994 176.600 -0.013 0.000 0.896 209 E CA 0.051 56.456 56.400 0.009 0.000 1.224 209 E CB 0.665 30.368 29.700 0.005 0.000 1.206 209 E HN 0.019 nan 8.360 nan 0.000 0.576 210 V N 0.921 120.816 119.914 -0.032 0.000 2.229 210 V HA -0.263 3.857 4.120 0.000 0.000 0.243 210 V C 1.965 177.903 176.094 -0.260 0.000 1.042 210 V CA 2.074 64.319 62.300 -0.091 0.000 1.000 210 V CB -0.645 31.127 31.823 -0.085 0.000 0.637 210 V HN 0.388 nan 8.190 nan 0.000 0.446 211 Y N 1.748 121.620 120.300 -0.714 0.000 2.062 211 Y HA -0.389 4.161 4.550 0.000 0.000 0.276 211 Y C 2.803 178.507 175.900 -0.327 0.000 1.189 211 Y CA 2.461 60.117 58.100 -0.740 0.000 1.130 211 Y CB -0.675 37.214 38.460 -0.951 0.000 0.959 211 Y HN 0.508 nan 8.280 nan 0.000 0.499 212 Q N -0.731 118.943 119.800 -0.210 0.000 2.167 212 Q HA -0.135 4.205 4.340 0.000 0.000 0.202 212 Q C 2.233 178.135 176.000 -0.163 0.000 0.970 212 Q CA 2.007 57.698 55.803 -0.187 0.000 0.855 212 Q CB -0.570 28.133 28.738 -0.058 0.000 0.911 212 Q HN 0.534 nan 8.270 nan 0.000 0.438 213 I N 1.297 121.799 120.570 -0.112 0.000 2.127 213 I HA -0.296 3.875 4.170 0.000 0.000 0.241 213 I C 2.242 178.318 176.117 -0.068 0.000 1.075 213 I CA 1.328 62.595 61.300 -0.056 0.000 1.334 213 I CB -0.345 37.660 38.000 0.009 0.000 1.040 213 I HN 0.169 nan 8.210 nan 0.000 0.405 214 L N 0.013 121.160 121.223 -0.128 0.000 2.201 214 L HA -0.154 4.186 4.340 0.000 0.000 0.212 214 L C 2.492 179.232 176.870 -0.216 0.000 1.105 214 L CA 1.114 55.873 54.840 -0.136 0.000 0.775 214 L CB -0.711 41.229 42.059 -0.199 0.000 0.913 214 L HN 0.281 nan 8.230 nan 0.000 0.440 215 E N 0.615 120.607 120.200 -0.347 0.000 2.051 215 E HA -0.269 4.081 4.350 0.000 0.000 0.192 215 E C 2.134 178.632 176.600 -0.169 0.000 0.991 215 E CA 1.307 57.511 56.400 -0.327 0.000 0.799 215 E CB -0.005 29.452 29.700 -0.404 0.000 0.748 215 E HN 0.358 nan 8.360 nan 0.000 0.449 216 K N 0.382 120.705 120.400 -0.128 0.000 2.026 216 K HA -0.119 4.201 4.320 0.000 0.000 0.208 216 K C 2.191 178.761 176.600 -0.050 0.000 1.048 216 K CA 1.457 57.699 56.287 -0.074 0.000 0.929 216 K CB -0.359 32.108 32.500 -0.055 0.000 0.713 216 K HN 0.144 nan 8.250 nan 0.000 0.439 217 G N 0.229 109.011 108.800 -0.030 0.000 2.440 217 G HA2 -0.291 3.669 3.960 0.000 0.000 0.218 217 G HA3 -0.291 3.669 3.960 0.000 0.000 0.218 217 G C 1.564 176.459 174.900 -0.007 0.000 1.154 217 G CA 0.999 46.104 45.100 0.008 0.000 0.767 217 G HN 0.445 nan 8.290 nan 0.000 0.552 218 A N 1.262 124.060 122.820 -0.036 0.000 1.883 218 A HA 0.203 4.524 4.320 0.000 0.000 0.217 218 A C 2.859 180.416 177.584 -0.045 0.000 1.186 218 A CA 2.475 54.488 52.037 -0.040 0.000 0.624 218 A CB -0.945 18.013 19.000 -0.070 0.000 0.822 218 A HN 0.859 nan 8.150 nan 0.000 0.444 219 A N -0.197 122.588 122.820 -0.058 0.000 1.865 219 A HA -0.218 4.102 4.320 0.000 0.000 0.217 219 A C 2.133 179.678 177.584 -0.064 0.000 1.191 219 A CA 2.019 54.021 52.037 -0.058 0.000 0.623 219 A CB -0.532 18.433 19.000 -0.058 0.000 0.826 219 A HN 0.550 nan 8.150 nan 0.000 0.444 220 K N -0.894 119.470 120.400 -0.060 0.000 2.097 220 K HA -0.103 4.217 4.320 0.000 0.000 0.206 220 K C 2.312 178.841 176.600 -0.119 0.000 1.049 220 K CA 1.263 57.504 56.287 -0.077 0.000 0.933 220 K CB -0.194 32.277 32.500 -0.049 0.000 0.717 220 K HN 0.353 nan 8.250 nan 0.000 0.442 221 R N 0.257 120.708 120.500 -0.082 0.000 2.117 221 R HA -0.127 4.213 4.340 0.000 0.000 0.243 221 R C 2.166 178.373 176.300 -0.155 0.000 1.143 221 R CA 1.723 57.767 56.100 -0.093 0.000 0.968 221 R CB -0.368 29.940 30.300 0.012 0.000 0.863 221 R HN 0.240 nan 8.270 nan 0.000 0.444 222 T N -0.257 114.230 114.554 -0.111 0.000 2.746 222 T HA -0.149 4.201 4.350 0.000 0.000 0.267 222 T C 1.960 176.567 174.700 -0.154 0.000 1.039 222 T CA 1.946 63.983 62.100 -0.105 0.000 1.142 222 T CB -0.326 68.499 68.868 -0.071 0.000 0.866 222 T HN 0.541 nan 8.240 nan 0.000 0.444 223 T N 1.024 115.475 114.554 -0.172 0.000 2.812 223 T HA 0.108 4.458 4.350 0.000 0.000 0.264 223 T C 2.328 176.845 174.700 -0.306 0.000 1.042 223 T CA 1.014 63.000 62.100 -0.190 0.000 1.140 223 T CB -0.685 68.094 68.868 -0.148 0.000 0.870 223 T HN 0.305 nan 8.240 nan 0.000 0.445 224 A N 2.282 124.835 122.820 -0.445 0.000 1.892 224 A HA 0.154 4.474 4.320 0.000 0.000 0.218 224 A C 2.858 179.919 177.584 -0.871 0.000 1.188 224 A CA 2.359 53.905 52.037 -0.819 0.000 0.631 224 A CB -1.533 16.752 19.000 -1.191 0.000 0.822 224 A HN 0.824 nan 8.150 nan 0.000 0.447 225 A N -0.962 121.495 122.820 -0.604 0.000 1.940 225 A HA -0.133 4.187 4.320 0.000 0.000 0.219 225 A C 2.456 179.914 177.584 -0.209 0.000 1.176 225 A CA 2.625 54.491 52.037 -0.285 0.000 0.631 225 A CB -1.246 17.691 19.000 -0.105 0.000 0.814 225 A HN 0.782 nan 8.150 nan 0.000 0.446 226 T N -1.615 112.815 114.554 -0.207 0.000 2.942 226 T HA 0.046 4.396 4.350 0.000 0.000 0.265 226 T C 1.766 176.370 174.700 -0.160 0.000 1.062 226 T CA 1.150 63.164 62.100 -0.144 0.000 1.139 226 T CB -0.388 68.416 68.868 -0.106 0.000 0.883 226 T HN 0.315 nan 8.240 nan 0.000 0.468 227 L N -0.532 120.553 121.223 -0.230 0.000 2.217 227 L HA 0.304 4.645 4.340 0.000 0.000 0.211 227 L C 1.011 177.739 176.870 -0.237 0.000 1.107 227 L CA 0.761 55.470 54.840 -0.218 0.000 0.783 227 L CB -0.274 41.628 42.059 -0.262 0.000 0.919 227 L HN 0.364 nan 8.230 nan 0.000 0.442 228 M N -0.686 118.713 119.600 -0.335 0.000 2.395 228 M HA 0.258 4.738 4.480 0.000 0.000 0.307 228 M C -0.510 175.673 176.300 -0.194 0.000 1.091 228 M CA -0.206 54.862 55.300 -0.386 0.000 0.919 228 M CB 2.293 34.338 32.600 -0.925 0.000 1.662 228 M HN -0.013 nan 8.290 nan 0.000 0.440 229 N N 1.475 120.164 118.700 -0.018 0.000 2.492 229 N HA 0.320 5.061 4.740 0.000 0.000 0.262 229 N C 0.358 175.972 175.510 0.174 0.000 1.202 229 N CA 0.160 53.264 53.050 0.089 0.000 0.926 229 N CB 0.643 39.206 38.487 0.127 0.000 1.078 229 N HN 0.950 nan 8.380 nan 0.000 0.454 230 A N 1.425 124.313 122.820 0.112 0.000 2.704 230 A HA -0.283 4.037 4.320 0.000 0.000 0.299 230 A C 0.923 178.600 177.584 0.154 0.000 1.507 230 A CA 0.885 52.986 52.037 0.108 0.000 0.776 230 A CB -2.363 16.687 19.000 0.083 0.000 1.027 230 A HN 0.917 nan 8.150 nan 0.000 0.475 231 Y N 1.443 121.742 120.300 -0.002 0.000 2.081 231 Y HA -0.315 4.235 4.550 0.000 0.000 0.280 231 Y C 2.631 178.546 175.900 0.025 0.000 1.163 231 Y CA 3.282 61.356 58.100 -0.044 0.000 1.135 231 Y CB -0.292 38.024 38.460 -0.240 0.000 0.970 231 Y HN 0.873 nan 8.280 nan 0.000 0.498 232 S N -1.529 114.180 115.700 0.015 0.000 2.419 232 S HA -0.165 4.305 4.470 0.000 0.000 0.233 232 S C 1.963 176.494 174.600 -0.115 0.000 1.016 232 S CA 1.317 59.486 58.200 -0.052 0.000 0.974 232 S CB -0.617 62.605 63.200 0.037 0.000 0.786 232 S HN 0.417 nan 8.310 nan 0.000 0.492 233 S N 1.854 117.505 115.700 -0.082 0.000 2.406 233 S HA 0.155 4.625 4.470 0.000 0.000 0.224 233 S C 1.861 176.363 174.600 -0.162 0.000 1.030 233 S CA 0.400 58.538 58.200 -0.103 0.000 0.958 233 S CB -0.129 63.034 63.200 -0.062 0.000 0.811 233 S HN 0.555 nan 8.310 nan 0.000 0.489 234 R N 1.580 121.996 120.500 -0.139 0.000 2.312 234 R HA 0.191 4.531 4.340 0.000 0.000 0.205 234 R C 0.478 176.588 176.300 -0.318 0.000 0.904 234 R CA 0.120 56.100 56.100 -0.201 0.000 1.052 234 R CB 0.187 30.402 30.300 -0.141 0.000 1.014 234 R HN 0.353 nan 8.270 nan 0.000 0.503 235 S N 0.345 115.835 115.700 -0.350 0.000 2.616 235 S HA 0.290 4.761 4.470 0.000 0.000 0.277 235 S C -0.333 174.034 174.600 -0.387 0.000 1.234 235 S CA -0.819 57.169 58.200 -0.353 0.000 1.028 235 S CB 1.252 64.041 63.200 -0.686 0.000 0.988 235 S HN 0.126 nan 8.310 nan 0.000 0.522 236 H N 1.132 120.187 119.070 -0.026 0.000 2.459 236 H HA 0.548 5.104 4.556 0.000 0.000 0.332 236 H C -0.289 175.075 175.328 0.060 0.000 1.094 236 H CA -0.503 55.563 56.048 0.029 0.000 1.224 236 H CB 1.684 31.488 29.762 0.069 0.000 1.449 236 H HN 0.822 nan 8.280 nan 0.000 0.484 237 S N 2.013 117.813 115.700 0.166 0.000 2.482 237 S HA 0.509 4.979 4.470 0.000 0.000 0.303 237 S C -0.477 174.214 174.600 0.152 0.000 1.091 237 S CA -0.789 57.506 58.200 0.159 0.000 1.057 237 S CB 1.606 64.889 63.200 0.139 0.000 1.031 237 S HN 0.278 nan 8.310 nan 0.000 0.485 238 V N 4.160 124.159 119.914 0.141 0.000 2.376 238 V HA 0.476 4.596 4.120 0.000 0.000 0.287 238 V C -1.117 175.051 176.094 0.123 0.000 1.015 238 V CA -0.590 61.774 62.300 0.106 0.000 0.834 238 V CB 0.633 32.493 31.823 0.061 0.000 1.001 238 V HN 0.902 nan 8.190 nan 0.000 0.428 239 F N 4.037 123.990 119.950 0.005 0.000 2.388 239 F HA 0.662 5.189 4.527 0.000 0.000 0.358 239 F C 0.433 176.230 175.800 -0.005 0.000 1.122 239 F CA 0.025 58.030 58.000 0.008 0.000 1.056 239 F CB 1.380 40.385 39.000 0.008 0.000 1.155 239 F HN 0.432 nan 8.300 nan 0.000 0.461 240 S N 4.799 120.407 115.700 -0.152 0.000 2.482 240 S HA 0.636 5.106 4.470 0.000 0.000 0.303 240 S C -1.134 173.440 174.600 -0.044 0.000 1.091 240 S CA -0.752 57.432 58.200 -0.026 0.000 1.057 240 S CB 1.932 65.101 63.200 -0.051 0.000 1.031 240 S HN 0.526 nan 8.310 nan 0.000 0.485 241 V N 3.676 123.631 119.914 0.069 0.000 2.407 241 V HA 0.555 4.675 4.120 0.000 0.000 0.291 241 V C -0.645 175.464 176.094 0.026 0.000 1.018 241 V CA -0.069 62.275 62.300 0.072 0.000 0.842 241 V CB 1.560 33.474 31.823 0.153 0.000 0.996 241 V HN 0.917 nan 8.190 nan 0.000 0.426 242 T N 8.532 123.091 114.554 0.009 0.000 2.771 242 T HA 0.606 4.956 4.350 0.000 0.000 0.281 242 T C -0.280 174.414 174.700 -0.009 0.000 0.982 242 T CA -0.024 62.060 62.100 -0.026 0.000 0.978 242 T CB 0.679 69.524 68.868 -0.038 0.000 0.930 242 T HN 0.547 nan 8.240 nan 0.000 0.447 243 I N 3.354 123.890 120.570 -0.057 0.000 2.354 243 I HA 0.377 4.547 4.170 0.000 0.000 0.292 243 I C -0.244 175.842 176.117 -0.052 0.000 0.989 243 I CA -0.853 60.443 61.300 -0.006 0.000 1.188 243 I CB 1.093 39.073 38.000 -0.033 0.000 1.342 243 I HN 0.598 nan 8.210 nan 0.000 0.457 244 H N 6.406 125.518 119.070 0.071 0.000 2.504 244 H HA 0.631 5.187 4.556 0.000 0.000 0.322 244 H C -0.737 174.660 175.328 0.114 0.000 1.055 244 H CA -0.338 55.749 56.048 0.065 0.000 1.231 244 H CB 1.450 31.244 29.762 0.053 0.000 1.417 244 H HN 0.473 nan 8.280 nan 0.000 0.472 245 M N 2.529 122.237 119.600 0.181 0.000 2.464 245 M HA 0.318 4.798 4.480 0.000 0.000 0.308 245 M C -0.686 175.680 176.300 0.110 0.000 1.127 245 M CA -0.670 54.722 55.300 0.153 0.000 0.913 245 M CB 2.451 35.087 32.600 0.059 0.000 1.689 245 M HN 0.381 nan 8.290 nan 0.000 0.445 246 K N 2.248 122.714 120.400 0.111 0.000 2.579 246 K HA 0.284 4.604 4.320 0.000 0.000 0.225 246 K C -1.263 175.378 176.600 0.069 0.000 0.992 246 K CA -0.313 56.018 56.287 0.073 0.000 1.018 246 K CB 1.039 33.580 32.500 0.068 0.000 1.249 246 K HN 0.707 nan 8.250 nan 0.000 0.489 247 E N 2.842 123.069 120.200 0.044 0.000 2.146 247 E HA 0.160 4.511 4.350 0.000 0.000 0.282 247 E C -1.060 175.555 176.600 0.024 0.000 0.989 247 E CA -0.474 55.946 56.400 0.034 0.000 0.799 247 E CB 1.172 30.878 29.700 0.009 0.000 1.088 247 E HN 0.415 nan 8.360 nan 0.000 0.397 248 T N 4.422 118.993 114.554 0.029 0.000 2.853 248 T HA 0.168 4.518 4.350 0.000 0.000 0.317 248 T C -0.277 174.432 174.700 0.016 0.000 1.059 248 T CA -0.520 61.592 62.100 0.021 0.000 0.954 248 T CB 0.868 69.750 68.868 0.024 0.000 0.994 248 T HN 0.442 nan 8.240 nan 0.000 0.479 249 T N 3.177 117.737 114.554 0.009 0.000 2.856 249 T HA 0.023 4.373 4.350 0.000 0.000 0.329 249 T C 2.166 176.871 174.700 0.008 0.000 1.094 249 T CA -0.350 61.754 62.100 0.006 0.000 1.112 249 T CB 0.169 69.038 68.868 0.002 0.000 1.009 249 T HN 0.688 nan 8.240 nan 0.000 0.550 250 I N -0.832 119.742 120.570 0.007 0.000 2.479 250 I HA -0.245 3.925 4.170 0.000 0.000 0.258 250 I C 1.209 177.331 176.117 0.008 0.000 1.165 250 I CA 1.689 62.993 61.300 0.008 0.000 1.422 250 I CB -0.411 37.593 38.000 0.007 0.000 1.087 250 I HN 0.384 nan 8.210 nan 0.000 0.441 251 D N 1.624 122.028 120.400 0.006 0.000 2.107 251 D HA 0.072 4.712 4.640 0.000 0.000 0.204 251 D C 1.969 178.273 176.300 0.006 0.000 0.978 251 D CA 1.987 55.990 54.000 0.005 0.000 0.852 251 D CB -0.290 40.513 40.800 0.004 0.000 1.008 251 D HN 0.584 nan 8.370 nan 0.000 0.458 252 G N -0.101 108.703 108.800 0.006 0.000 4.362 252 G HA2 -0.093 3.868 3.960 0.000 0.000 0.220 252 G HA3 -0.093 3.868 3.960 0.000 0.000 0.220 252 G C -0.355 174.549 174.900 0.007 0.000 0.795 252 G CA -0.483 44.621 45.100 0.008 0.000 0.920 252 G HN 0.198 nan 8.290 nan 0.000 0.715 253 E N 1.015 121.218 120.200 0.005 0.000 2.398 253 E HA 0.432 4.782 4.350 0.000 0.000 0.263 253 E C -0.105 176.498 176.600 0.006 0.000 1.046 253 E CA 0.253 56.655 56.400 0.004 0.000 0.908 253 E CB 0.514 30.214 29.700 0.001 0.000 0.963 253 E HN 0.548 nan 8.360 nan 0.000 0.431 254 E N 1.955 122.159 120.200 0.007 0.000 2.235 254 E HA 0.259 4.609 4.350 0.000 0.000 0.252 254 E C -1.270 175.335 176.600 0.007 0.000 0.886 254 E CA -0.754 55.652 56.400 0.011 0.000 0.767 254 E CB 0.593 30.302 29.700 0.014 0.000 1.205 254 E HN 0.118 nan 8.360 nan 0.000 0.421 255 L N 3.497 124.723 121.223 0.004 0.000 2.265 255 L HA 0.405 4.746 4.340 0.000 0.000 0.288 255 L C -0.259 176.614 176.870 0.005 0.000 1.058 255 L CA -1.207 53.631 54.840 -0.004 0.000 0.809 255 L CB 0.962 43.011 42.059 -0.017 0.000 1.179 255 L HN 0.529 nan 8.230 nan 0.000 0.429 256 V N 4.673 124.591 119.914 0.006 0.000 2.334 256 V HA 0.372 4.492 4.120 0.000 0.000 0.267 256 V C 0.441 176.536 176.094 0.003 0.000 1.040 256 V CA -0.659 61.654 62.300 0.020 0.000 0.866 256 V CB 0.660 32.502 31.823 0.032 0.000 1.019 256 V HN 0.714 nan 8.190 nan 0.000 0.468 257 K N 5.102 125.501 120.400 -0.002 0.000 2.281 257 K HA 0.807 5.127 4.320 0.000 0.000 0.242 257 K C -1.185 175.389 176.600 -0.044 0.000 0.971 257 K CA -0.909 55.354 56.287 -0.040 0.000 0.834 257 K CB 2.906 35.366 32.500 -0.066 0.000 1.181 257 K HN 0.407 nan 8.250 nan 0.000 0.435 258 I N 1.076 121.593 120.570 -0.088 0.000 2.529 258 I HA 0.273 4.443 4.170 0.000 0.000 0.284 258 I C -0.492 175.550 176.117 -0.125 0.000 1.088 258 I CA -0.404 60.803 61.300 -0.155 0.000 1.062 258 I CB 2.138 40.014 38.000 -0.206 0.000 1.218 258 I HN 0.739 nan 8.210 nan 0.000 0.442 259 G N 4.809 113.539 108.800 -0.116 0.000 2.448 259 G HA2 0.655 4.616 3.960 0.000 0.000 0.324 259 G HA3 0.655 4.616 3.960 0.000 0.000 0.324 259 G C -1.375 173.488 174.900 -0.062 0.000 1.203 259 G CA -0.519 44.544 45.100 -0.061 0.000 0.954 259 G HN 0.428 nan 8.290 nan 0.000 0.480 260 K N 1.199 121.583 120.400 -0.026 0.000 2.541 260 K HA 0.450 4.770 4.320 0.000 0.000 0.250 260 K C -1.828 174.770 176.600 -0.003 0.000 0.950 260 K CA -0.769 55.505 56.287 -0.022 0.000 0.805 260 K CB 2.080 34.562 32.500 -0.029 0.000 1.166 260 K HN 0.331 nan 8.250 nan 0.000 0.430 261 L N 4.000 125.227 121.223 0.006 0.000 2.313 261 L HA 0.465 4.806 4.340 0.000 0.000 0.283 261 L C -1.413 175.466 176.870 0.015 0.000 1.013 261 L CA -0.164 54.681 54.840 0.008 0.000 0.816 261 L CB 1.316 43.390 42.059 0.025 0.000 1.236 261 L HN 0.565 nan 8.230 nan 0.000 0.419 262 N N 5.447 124.133 118.700 -0.023 0.000 2.400 262 N HA 0.639 5.380 4.740 0.000 0.000 0.288 262 N C -1.395 174.080 175.510 -0.059 0.000 1.024 262 N CA -0.457 52.574 53.050 -0.032 0.000 0.894 262 N CB 1.579 40.012 38.487 -0.089 0.000 1.173 262 N HN 0.480 nan 8.380 nan 0.000 0.487 263 L N 2.290 123.521 121.223 0.013 0.000 2.316 263 L HA 0.506 4.846 4.340 0.000 0.000 0.280 263 L C -0.933 175.930 176.870 -0.013 0.000 1.006 263 L CA -1.031 53.797 54.840 -0.019 0.000 0.836 263 L CB 1.241 43.310 42.059 0.018 0.000 1.221 263 L HN 0.250 nan 8.230 nan 0.000 0.418 264 V N 1.466 121.318 119.914 -0.103 0.000 2.347 264 V HA 0.253 4.373 4.120 0.000 0.000 0.280 264 V C -0.288 175.857 176.094 0.084 0.000 1.021 264 V CA -0.501 61.779 62.300 -0.034 0.000 0.847 264 V CB 1.659 33.350 31.823 -0.220 0.000 0.990 264 V HN 0.601 nan 8.190 nan 0.000 0.444 265 D N 5.476 125.939 120.400 0.104 0.000 2.412 265 D HA 0.383 5.023 4.640 0.000 0.000 0.224 265 D C -0.185 176.185 176.300 0.117 0.000 1.093 265 D CA -0.231 53.824 54.000 0.092 0.000 0.850 265 D CB 1.044 41.873 40.800 0.049 0.000 1.046 265 D HN 0.388 nan 8.370 nan 0.000 0.507 266 L N 2.001 123.317 121.223 0.154 0.000 2.453 266 L HA 0.439 4.779 4.340 0.000 0.000 0.261 266 L C 1.235 178.051 176.870 -0.089 0.000 1.179 266 L CA -0.914 54.031 54.840 0.175 0.000 0.813 266 L CB 0.692 42.918 42.059 0.277 0.000 1.110 266 L HN 0.394 nan 8.230 nan 0.000 0.466 267 A N 1.114 123.723 122.820 -0.351 0.000 2.466 267 A HA 0.387 4.707 4.320 0.000 0.000 0.238 267 A C 0.707 178.116 177.584 -0.292 0.000 1.074 267 A CA 0.123 51.886 52.037 -0.457 0.000 0.774 267 A CB -0.162 18.397 19.000 -0.736 0.000 1.015 267 A HN 0.828 nan 8.150 nan 0.000 0.498 268 G N 0.327 108.977 108.800 -0.250 0.000 2.287 268 G HA2 0.281 4.241 3.960 0.000 0.000 0.235 268 G HA3 0.281 4.241 3.960 0.000 0.000 0.235 268 G C 1.084 175.814 174.900 -0.283 0.000 1.258 268 G CA 0.391 45.346 45.100 -0.242 0.000 0.884 268 G HN 1.513 nan 8.290 nan 0.000 0.518 269 S N 0.966 116.425 115.700 -0.402 0.000 2.515 269 S HA -0.056 4.414 4.470 0.000 0.000 0.231 269 S C 1.078 175.554 174.600 -0.207 0.000 0.987 269 S CA 0.697 58.646 58.200 -0.419 0.000 0.936 269 S CB -0.195 62.563 63.200 -0.737 0.000 0.766 269 S HN 0.831 nan 8.310 nan 0.000 0.528 270 E N 2.164 122.265 120.200 -0.165 0.000 2.415 270 E HA 0.193 4.543 4.350 0.000 0.000 0.262 270 E C -0.443 176.115 176.600 -0.070 0.000 1.038 270 E CA 0.039 56.379 56.400 -0.099 0.000 0.921 270 E CB 0.330 29.979 29.700 -0.084 0.000 0.950 270 E HN 0.541 nan 8.360 nan 0.000 0.438 288 I N -0.645 119.906 120.570 -0.032 0.000 2.404 288 I HA 0.477 4.648 4.170 0.000 0.000 0.293 288 I C -0.821 175.273 176.117 -0.039 0.000 0.992 288 I CA -0.261 61.023 61.300 -0.026 0.000 1.149 288 I CB 1.503 39.497 38.000 -0.010 0.000 1.315 288 I HN 0.411 nan 8.210 nan 0.000 0.446 289 N N 4.228 122.913 118.700 -0.026 0.000 2.500 289 N HA 0.131 4.871 4.740 0.000 0.000 0.236 289 N C 0.783 176.313 175.510 0.032 0.000 1.022 289 N CA -0.409 52.640 53.050 -0.002 0.000 0.935 289 N CB 0.898 39.397 38.487 0.020 0.000 1.147 289 N HN 0.783 nan 8.380 nan 0.000 0.512 290 Q N 1.633 121.444 119.800 0.020 0.000 2.167 290 Q HA -0.034 4.306 4.340 0.000 0.000 0.202 290 Q C 1.231 177.240 176.000 0.014 0.000 0.970 290 Q CA 1.607 57.420 55.803 0.017 0.000 0.855 290 Q CB 0.008 28.750 28.738 0.008 0.000 0.911 290 Q HN 0.548 nan 8.270 nan 0.000 0.438 291 S N -0.457 115.251 115.700 0.013 0.000 2.387 291 S HA -0.040 4.430 4.470 0.000 0.000 0.226 291 S C 1.509 176.079 174.600 -0.050 0.000 1.026 291 S CA 0.745 58.895 58.200 -0.084 0.000 0.972 291 S CB -0.235 62.797 63.200 -0.281 0.000 0.814 291 S HN 0.358 nan 8.310 nan 0.000 0.477 292 L N 1.426 122.706 121.223 0.096 0.000 2.027 292 L HA 0.002 4.343 4.340 0.000 0.000 0.206 292 L C 1.921 178.852 176.870 0.102 0.000 1.074 292 L CA 1.378 56.311 54.840 0.154 0.000 0.745 292 L CB -0.678 41.482 42.059 0.169 0.000 0.898 292 L HN 0.220 nan 8.230 nan 0.000 0.433 293 L N -0.855 120.410 121.223 0.070 0.000 1.989 293 L HA -0.219 4.121 4.340 0.000 0.000 0.211 293 L C 2.512 179.408 176.870 0.042 0.000 1.071 293 L CA 2.233 57.107 54.840 0.057 0.000 0.749 293 L CB -1.743 40.337 42.059 0.036 0.000 0.890 293 L HN 0.308 nan 8.230 nan 0.000 0.431 294 T N -0.176 114.390 114.554 0.019 0.000 2.684 294 T HA -0.220 4.130 4.350 0.000 0.000 0.267 294 T C 1.899 176.588 174.700 -0.019 0.000 1.036 294 T CA 1.430 63.526 62.100 -0.008 0.000 1.148 294 T CB -0.455 68.406 68.868 -0.011 0.000 0.863 294 T HN 0.166 nan 8.240 nan 0.000 0.436 295 L N 1.618 122.845 121.223 0.007 0.000 1.990 295 L HA -0.052 4.288 4.340 0.000 0.000 0.213 295 L C 2.617 179.495 176.870 0.013 0.000 1.072 295 L CA 2.308 57.153 54.840 0.009 0.000 0.755 295 L CB -1.262 40.826 42.059 0.049 0.000 0.889 295 L HN 0.317 nan 8.230 nan 0.000 0.432 296 G N -1.213 107.654 108.800 0.112 0.000 2.442 296 G HA2 -0.282 3.678 3.960 0.000 0.000 0.219 296 G HA3 -0.282 3.678 3.960 0.000 0.000 0.219 296 G C 1.761 176.636 174.900 -0.041 0.000 1.141 296 G CA 0.888 46.057 45.100 0.115 0.000 0.763 296 G HN 0.429 nan 8.290 nan 0.000 0.554 297 R N -0.503 119.976 120.500 -0.034 0.000 2.148 297 R HA 0.089 4.430 4.340 0.000 0.000 0.223 297 R C 2.559 178.776 176.300 -0.137 0.000 1.088 297 R CA 0.585 56.644 56.100 -0.070 0.000 0.985 297 R CB -0.175 30.098 30.300 -0.044 0.000 0.880 297 R HN 0.302 nan 8.270 nan 0.000 0.451 298 V N 1.107 120.916 119.914 -0.175 0.000 2.453 298 V HA -0.174 3.946 4.120 0.000 0.000 0.247 298 V C 2.131 178.078 176.094 -0.245 0.000 1.048 298 V CA 1.421 63.553 62.300 -0.279 0.000 1.049 298 V CB -0.269 31.371 31.823 -0.305 0.000 0.672 298 V HN 0.282 nan 8.190 nan 0.000 0.457 299 I N -0.005 120.435 120.570 -0.217 0.000 2.252 299 I HA -0.196 3.974 4.170 0.000 0.000 0.245 299 I C 2.521 178.511 176.117 -0.211 0.000 1.102 299 I CA 1.693 62.849 61.300 -0.240 0.000 1.385 299 I CB -0.928 36.859 38.000 -0.355 0.000 1.064 299 I HN 0.319 nan 8.210 nan 0.000 0.414 300 T N 1.287 115.728 114.554 -0.189 0.000 2.674 300 T HA -0.160 4.190 4.350 0.000 0.000 0.265 300 T C 2.131 176.758 174.700 -0.122 0.000 1.039 300 T CA 1.653 63.667 62.100 -0.143 0.000 1.150 300 T CB -0.366 68.438 68.868 -0.107 0.000 0.864 300 T HN 0.473 nan 8.240 nan 0.000 0.427 301 A N 1.123 123.863 122.820 -0.134 0.000 1.940 301 A HA -0.030 4.290 4.320 0.000 0.000 0.219 301 A C 2.332 179.844 177.584 -0.119 0.000 1.176 301 A CA 1.309 53.271 52.037 -0.125 0.000 0.631 301 A CB -0.896 18.002 19.000 -0.169 0.000 0.814 301 A HN 0.484 nan 8.150 nan 0.000 0.446 302 L N -0.240 120.899 121.223 -0.141 0.000 2.056 302 L HA -0.145 4.195 4.340 0.000 0.000 0.207 302 L C 2.597 179.415 176.870 -0.087 0.000 1.078 302 L CA 1.581 56.358 54.840 -0.106 0.000 0.749 302 L CB -0.519 41.476 42.059 -0.106 0.000 0.901 302 L HN 0.465 nan 8.230 nan 0.000 0.433 303 V N -3.592 116.260 119.914 -0.104 0.000 3.129 303 V HA -0.034 4.086 4.120 0.000 0.000 0.259 303 V C 1.365 177.415 176.094 -0.075 0.000 1.116 303 V CA 0.938 63.182 62.300 -0.094 0.000 1.127 303 V CB -0.336 31.416 31.823 -0.118 0.000 0.742 303 V HN 0.403 nan 8.190 nan 0.000 0.474 304 E N 0.473 120.631 120.200 -0.070 0.000 2.437 304 E HA 0.266 4.616 4.350 0.000 0.000 0.195 304 E C -0.127 176.448 176.600 -0.042 0.000 1.029 304 E CA -0.433 55.935 56.400 -0.052 0.000 0.948 304 E CB 0.121 29.791 29.700 -0.050 0.000 1.082 304 E HN 0.433 nan 8.360 nan 0.000 0.456 305 R N 0.314 120.788 120.500 -0.043 0.000 3.358 305 R HA -0.148 4.193 4.340 0.000 0.000 0.248 305 R C -0.409 175.877 176.300 -0.023 0.000 0.981 305 R CA 0.692 56.773 56.100 -0.031 0.000 0.662 305 R CB -2.906 27.380 30.300 -0.024 0.000 1.037 305 R HN 0.093 nan 8.270 nan 0.000 0.460 306 T N 2.041 116.578 114.554 -0.029 0.000 2.884 306 T HA 0.170 4.520 4.350 0.000 0.000 0.298 306 T C -0.455 174.246 174.700 0.001 0.000 0.998 306 T CA -1.188 60.905 62.100 -0.012 0.000 1.124 306 T CB 1.344 70.203 68.868 -0.015 0.000 0.931 306 T HN 0.122 nan 8.240 nan 0.000 0.531 307 P HA -0.159 nan 4.420 nan 0.000 0.214 307 P C 0.379 177.725 177.300 0.075 0.000 1.163 307 P CA 1.327 64.455 63.100 0.047 0.000 0.889 307 P CB -0.067 31.665 31.700 0.054 0.000 0.790 308 H N 0.319 119.384 119.070 -0.010 0.000 2.668 308 H HA 0.363 4.919 4.556 0.000 0.000 0.303 308 H C -0.919 174.377 175.328 -0.053 0.000 1.074 308 H CA -0.451 55.590 56.048 -0.011 0.000 1.406 308 H CB 0.114 29.870 29.762 -0.011 0.000 1.442 308 H HN -0.275 nan 8.280 nan 0.000 0.482 309 V N 8.925 128.524 119.914 -0.524 0.000 2.384 309 V HA 0.243 4.363 4.120 0.000 0.000 0.287 309 V C -1.782 173.828 176.094 -0.807 0.000 1.020 309 V CA -1.561 60.377 62.300 -0.603 0.000 0.850 309 V CB 1.766 33.232 31.823 -0.595 0.000 0.987 309 V HN 0.872 nan 8.190 nan 0.000 0.436 310 P HA 0.082 nan 4.420 nan 0.000 0.246 310 P C 0.504 177.694 177.300 -0.184 0.000 1.686 310 P CA -0.038 62.855 63.100 -0.346 0.000 0.867 310 P CB -0.177 31.447 31.700 -0.127 0.000 1.733 311 Y N 1.009 121.233 120.300 -0.126 0.000 2.014 311 Y HA -0.251 4.299 4.550 0.000 0.000 0.272 311 Y C 2.618 178.499 175.900 -0.032 0.000 1.164 311 Y CA 1.396 59.459 58.100 -0.063 0.000 1.114 311 Y CB -1.149 37.280 38.460 -0.052 0.000 0.961 311 Y HN -0.024 nan 8.280 nan 0.000 0.489 312 R N 1.003 121.603 120.500 0.167 0.000 2.244 312 R HA -0.217 4.123 4.340 0.000 0.000 0.252 312 R C 1.521 177.861 176.300 0.067 0.000 1.177 312 R CA 1.477 57.636 56.100 0.099 0.000 1.004 312 R CB -0.829 29.530 30.300 0.098 0.000 0.873 312 R HN 0.644 nan 8.270 nan 0.000 0.469 313 E N 0.679 120.913 120.200 0.057 0.000 2.472 313 E HA -0.068 4.282 4.350 0.000 0.000 0.200 313 E C 0.427 177.040 176.600 0.022 0.000 1.046 313 E CA 0.612 57.035 56.400 0.037 0.000 0.871 313 E CB 0.085 29.805 29.700 0.033 0.000 0.806 313 E HN 0.305 nan 8.360 nan 0.000 0.533 314 S N -1.458 114.255 115.700 0.021 0.000 2.588 314 S HA 0.281 4.751 4.470 0.000 0.000 0.269 314 S C 0.320 174.922 174.600 0.004 0.000 1.157 314 S CA -1.047 57.156 58.200 0.004 0.000 0.824 314 S CB 1.740 64.933 63.200 -0.011 0.000 1.126 314 S HN -0.244 nan 8.310 nan 0.000 0.464 315 K N 0.298 120.692 120.400 -0.010 0.000 2.025 315 K HA 0.013 4.333 4.320 0.000 0.000 0.207 315 K C 1.913 178.510 176.600 -0.005 0.000 1.049 315 K CA 1.242 57.523 56.287 -0.010 0.000 0.933 315 K CB -1.009 31.484 32.500 -0.011 0.000 0.714 315 K HN 0.557 nan 8.250 nan 0.000 0.438 316 L N 1.886 123.088 121.223 -0.035 0.000 1.990 316 L HA -0.205 4.135 4.340 0.000 0.000 0.213 316 L C 2.273 179.168 176.870 0.041 0.000 1.072 316 L CA 2.576 57.398 54.840 -0.031 0.000 0.755 316 L CB -1.197 40.767 42.059 -0.159 0.000 0.889 316 L HN 0.406 nan 8.230 nan 0.000 0.432 317 T N -3.792 110.793 114.554 0.053 0.000 3.035 317 T HA -0.117 4.234 4.350 0.000 0.000 0.268 317 T C 2.021 176.816 174.700 0.159 0.000 1.109 317 T CA 1.024 63.205 62.100 0.134 0.000 1.119 317 T CB -0.337 68.598 68.868 0.111 0.000 0.900 317 T HN 0.316 nan 8.240 nan 0.000 0.503 318 R N 0.314 120.866 120.500 0.087 0.000 2.080 318 R HA 0.333 4.674 4.340 0.000 0.000 0.222 318 R C 2.425 178.737 176.300 0.021 0.000 1.107 318 R CA 0.799 56.929 56.100 0.050 0.000 0.980 318 R CB -0.282 30.037 30.300 0.032 0.000 0.879 318 R HN 0.395 nan 8.270 nan 0.000 0.439 319 I N 0.572 121.158 120.570 0.028 0.000 2.142 319 I HA -0.276 3.894 4.170 0.000 0.000 0.240 319 I C 1.308 177.442 176.117 0.028 0.000 1.078 319 I CA 1.465 62.778 61.300 0.021 0.000 1.343 319 I CB -0.110 37.904 38.000 0.024 0.000 1.046 319 I HN 0.164 nan 8.210 nan 0.000 0.405 320 L N 0.535 121.798 121.223 0.066 0.000 2.685 320 L HA 0.088 4.429 4.340 0.000 0.000 0.233 320 L C 2.112 179.052 176.870 0.117 0.000 1.173 320 L CA -0.049 54.849 54.840 0.098 0.000 0.961 320 L CB -0.303 41.863 42.059 0.177 0.000 1.217 320 L HN 0.273 nan 8.230 nan 0.000 0.478 321 Q N 1.140 120.971 119.800 0.051 0.000 2.156 321 Q HA -0.326 4.014 4.340 0.000 0.000 0.211 321 Q C 1.632 177.573 176.000 -0.099 0.000 0.995 321 Q CA 2.590 58.349 55.803 -0.074 0.000 0.877 321 Q CB -0.033 28.508 28.738 -0.328 0.000 0.920 321 Q HN 0.468 nan 8.270 nan 0.000 0.416 322 D N -0.717 119.642 120.400 -0.070 0.000 2.264 322 D HA -0.059 4.581 4.640 0.000 0.000 0.208 322 D C 1.426 177.740 176.300 0.023 0.000 0.966 322 D CA 1.209 55.183 54.000 -0.042 0.000 0.864 322 D CB -0.069 40.709 40.800 -0.037 0.000 0.933 322 D HN 0.278 nan 8.370 nan 0.000 0.499 323 S N -0.894 114.850 115.700 0.073 0.000 2.489 323 S HA 0.083 4.553 4.470 0.000 0.000 0.228 323 S C 0.640 175.345 174.600 0.175 0.000 0.995 323 S CA 0.206 58.485 58.200 0.132 0.000 0.934 323 S CB 0.158 63.474 63.200 0.193 0.000 0.771 323 S HN 0.241 nan 8.310 nan 0.000 0.522 324 L N 1.223 122.553 121.223 0.177 0.000 2.356 324 L HA 0.552 4.892 4.340 0.000 0.000 0.264 324 L C 0.884 177.862 176.870 0.180 0.000 1.029 324 L CA -0.519 54.426 54.840 0.175 0.000 0.897 324 L CB 0.754 42.933 42.059 0.200 0.000 1.256 324 L HN 0.189 nan 8.230 nan 0.000 0.444 325 G N 1.481 110.339 108.800 0.097 0.000 2.198 325 G HA2 -0.179 3.782 3.960 0.000 0.000 0.257 325 G HA3 -0.179 3.782 3.960 0.000 0.000 0.257 325 G C 0.344 175.281 174.900 0.062 0.000 1.042 325 G CA 0.088 45.234 45.100 0.077 0.000 0.791 325 G HN 0.854 nan 8.290 nan 0.000 0.502 326 G N -1.227 107.597 108.800 0.039 0.000 2.890 326 G HA2 0.609 4.569 3.960 0.000 0.000 0.189 326 G HA3 0.609 4.569 3.960 0.000 0.000 0.189 326 G C 0.673 175.570 174.900 -0.006 0.000 1.342 326 G CA -0.611 44.490 45.100 0.001 0.000 1.026 326 G HN 0.248 nan 8.290 nan 0.000 0.579 327 R N -0.050 120.442 120.500 -0.013 0.000 2.515 327 R HA 0.204 4.544 4.340 0.000 0.000 0.294 327 R C -0.180 176.105 176.300 -0.024 0.000 1.021 327 R CA 0.061 56.152 56.100 -0.015 0.000 1.081 327 R CB 0.135 30.434 30.300 -0.001 0.000 1.263 327 R HN 0.257 nan 8.270 nan 0.000 0.557 328 T N 1.024 115.566 114.554 -0.020 0.000 2.859 328 T HA 0.247 4.597 4.350 0.000 0.000 0.281 328 T C 0.037 174.712 174.700 -0.042 0.000 1.005 328 T CA -0.557 61.528 62.100 -0.026 0.000 1.025 328 T CB 2.295 71.163 68.868 -0.001 0.000 0.977 328 T HN 0.005 nan 8.240 nan 0.000 0.458 329 R N 2.623 123.077 120.500 -0.077 0.000 2.210 329 R HA 0.316 4.656 4.340 0.000 0.000 0.338 329 R C -0.083 176.207 176.300 -0.016 0.000 1.062 329 R CA -0.158 55.895 56.100 -0.078 0.000 0.902 329 R CB 0.152 30.369 30.300 -0.138 0.000 1.050 329 R HN 0.792 nan 8.270 nan 0.000 0.461 330 T N 0.347 114.918 114.554 0.028 0.000 2.885 330 T HA 0.529 4.880 4.350 0.000 0.000 0.285 330 T C -0.552 174.212 174.700 0.107 0.000 1.019 330 T CA -0.516 61.639 62.100 0.093 0.000 1.010 330 T CB 1.831 70.821 68.868 0.203 0.000 1.022 330 T HN 0.354 nan 8.240 nan 0.000 0.466 331 S N 2.019 117.805 115.700 0.143 0.000 2.536 331 S HA 0.685 5.155 4.470 0.000 0.000 0.287 331 S C -0.822 173.918 174.600 0.234 0.000 1.101 331 S CA -0.769 57.514 58.200 0.138 0.000 0.950 331 S CB 0.948 64.198 63.200 0.083 0.000 1.056 331 S HN 0.746 nan 8.310 nan 0.000 0.481 332 I N 2.689 123.375 120.570 0.194 0.000 2.433 332 I HA 0.482 4.653 4.170 0.000 0.000 0.292 332 I C -0.948 175.262 176.117 0.155 0.000 1.001 332 I CA -0.549 60.880 61.300 0.215 0.000 1.119 332 I CB 1.538 39.611 38.000 0.121 0.000 1.289 332 I HN 0.439 nan 8.210 nan 0.000 0.438 333 I N 5.615 126.284 120.570 0.164 0.000 2.354 333 I HA 0.443 4.614 4.170 0.000 0.000 0.286 333 I C 0.124 176.309 176.117 0.115 0.000 1.007 333 I CA -0.459 60.906 61.300 0.109 0.000 1.167 333 I CB 1.649 39.698 38.000 0.081 0.000 1.320 333 I HN 0.585 nan 8.210 nan 0.000 0.458 334 A N 4.748 127.603 122.820 0.058 0.000 2.260 334 A HA 0.619 4.939 4.320 0.000 0.000 0.308 334 A C 0.230 177.814 177.584 -0.001 0.000 1.254 334 A CA -0.438 51.636 52.037 0.061 0.000 0.874 334 A CB 0.335 19.327 19.000 -0.013 0.000 1.153 334 A HN 0.694 nan 8.150 nan 0.000 0.527 335 T N 0.999 115.564 114.554 0.018 0.000 2.767 335 T HA 0.662 5.013 4.350 0.000 0.000 0.284 335 T C -0.098 174.577 174.700 -0.041 0.000 0.973 335 T CA -0.414 61.678 62.100 -0.013 0.000 0.996 335 T CB 0.223 69.090 68.868 -0.003 0.000 0.927 335 T HN 0.800 nan 8.240 nan 0.000 0.456 336 I N -0.324 120.213 120.570 -0.055 0.000 3.002 336 I HA 0.842 5.012 4.170 0.000 0.000 0.310 336 I C -0.130 175.940 176.117 -0.077 0.000 1.087 336 I CA -1.230 60.032 61.300 -0.065 0.000 1.017 336 I CB 2.248 40.207 38.000 -0.069 0.000 1.226 336 I HN 0.622 nan 8.210 nan 0.000 0.443 337 S N 1.825 117.479 115.700 -0.076 0.000 2.593 337 S HA 0.648 5.118 4.470 0.000 0.000 0.297 337 S C -1.991 172.537 174.600 -0.120 0.000 1.112 337 S CA -1.549 56.594 58.200 -0.095 0.000 1.043 337 S CB 1.503 64.670 63.200 -0.055 0.000 1.054 337 S HN 0.677 nan 8.310 nan 0.000 0.516 338 P HA 0.267 nan 4.420 nan 0.000 0.259 338 P C 0.199 177.470 177.300 -0.049 0.000 1.233 338 P CA 0.027 62.965 63.100 -0.270 0.000 0.827 338 P CB -0.082 31.200 31.700 -0.698 0.000 1.154 339 A N 1.196 124.081 122.820 0.108 0.000 2.483 339 A HA 0.228 4.549 4.320 0.000 0.000 0.238 339 A C 1.777 179.408 177.584 0.079 0.000 1.070 339 A CA 0.535 52.709 52.037 0.228 0.000 0.770 339 A CB 0.058 19.164 19.000 0.177 0.000 1.008 339 A HN 0.239 nan 8.150 nan 0.000 0.497 340 S N 1.761 117.472 115.700 0.018 0.000 2.402 340 S HA -0.168 4.302 4.470 0.000 0.000 0.229 340 S C 1.613 176.245 174.600 0.053 0.000 1.021 340 S CA 1.474 59.710 58.200 0.060 0.000 0.974 340 S CB -1.024 62.257 63.200 0.135 0.000 0.800 340 S HN 0.715 nan 8.310 nan 0.000 0.484 341 L N 1.108 122.349 121.223 0.030 0.000 2.127 341 L HA -0.031 4.309 4.340 0.000 0.000 0.211 341 L C 1.573 178.456 176.870 0.022 0.000 1.089 341 L CA 1.336 56.191 54.840 0.025 0.000 0.757 341 L CB -1.113 40.954 42.059 0.013 0.000 0.899 341 L HN 0.272 nan 8.230 nan 0.000 0.434 342 N N 0.836 119.548 118.700 0.021 0.000 2.383 342 N HA 0.026 4.766 4.740 0.000 0.000 0.192 342 N C 1.778 177.299 175.510 0.018 0.000 1.141 342 N CA 0.315 53.372 53.050 0.011 0.000 0.851 342 N CB 0.392 38.878 38.487 -0.001 0.000 0.976 342 N HN 0.322 nan 8.380 nan 0.000 0.465 343 L N 1.636 122.879 121.223 0.034 0.000 2.021 343 L HA -0.225 4.116 4.340 0.000 0.000 0.215 343 L C 2.202 179.095 176.870 0.040 0.000 1.074 343 L CA 1.931 56.797 54.840 0.043 0.000 0.760 343 L CB -0.407 41.687 42.059 0.058 0.000 0.889 343 L HN 0.125 nan 8.230 nan 0.000 0.433 344 E N -0.986 119.235 120.200 0.034 0.000 2.110 344 E HA -0.237 4.114 4.350 0.000 0.000 0.193 344 E C 1.979 178.595 176.600 0.027 0.000 0.988 344 E CA 1.252 57.673 56.400 0.034 0.000 0.804 344 E CB -0.003 29.714 29.700 0.028 0.000 0.745 344 E HN 0.590 nan 8.360 nan 0.000 0.458 345 E N -0.341 119.866 120.200 0.012 0.000 2.112 345 E HA -0.117 4.233 4.350 0.000 0.000 0.190 345 E C 2.194 178.793 176.600 -0.002 0.000 0.979 345 E CA 1.485 57.883 56.400 -0.002 0.000 0.814 345 E CB -0.355 29.331 29.700 -0.024 0.000 0.762 345 E HN 0.363 nan 8.360 nan 0.000 0.460 346 T N 0.070 114.624 114.554 -0.001 0.000 2.857 346 T HA -0.043 4.307 4.350 0.000 0.000 0.266 346 T C 2.154 176.850 174.700 -0.007 0.000 1.048 346 T CA 0.544 62.638 62.100 -0.009 0.000 1.139 346 T CB -0.199 68.661 68.868 -0.014 0.000 0.874 346 T HN 0.030 nan 8.240 nan 0.000 0.455 347 L N 1.106 122.344 121.223 0.024 0.000 1.989 347 L HA -0.109 4.231 4.340 0.000 0.000 0.211 347 L C 3.160 180.047 176.870 0.028 0.000 1.071 347 L CA 1.897 56.764 54.840 0.045 0.000 0.749 347 L CB -0.912 41.200 42.059 0.087 0.000 0.890 347 L HN 0.425 nan 8.230 nan 0.000 0.431 348 S N -1.067 114.662 115.700 0.049 0.000 2.383 348 S HA -0.210 4.260 4.470 0.000 0.000 0.229 348 S C 1.901 176.564 174.600 0.106 0.000 1.030 348 S CA 2.137 60.383 58.200 0.076 0.000 1.002 348 S CB -0.199 63.040 63.200 0.065 0.000 0.829 348 S HN 0.454 nan 8.310 nan 0.000 0.467 349 T N 2.473 117.077 114.554 0.083 0.000 2.777 349 T HA 0.103 4.453 4.350 0.000 0.000 0.266 349 T C 1.736 176.478 174.700 0.070 0.000 1.040 349 T CA 1.291 63.481 62.100 0.151 0.000 1.141 349 T CB -0.312 68.621 68.868 0.108 0.000 0.868 349 T HN 0.316 nan 8.240 nan 0.000 0.444 350 L N 0.589 121.766 121.223 -0.077 0.000 2.017 350 L HA -0.093 4.247 4.340 0.000 0.000 0.208 350 L C 2.814 179.601 176.870 -0.139 0.000 1.073 350 L CA 1.281 55.989 54.840 -0.221 0.000 0.745 350 L CB -0.487 41.180 42.059 -0.653 0.000 0.894 350 L HN 0.183 nan 8.230 nan 0.000 0.432 351 E N -0.174 119.942 120.200 -0.141 0.000 2.049 351 E HA -0.298 4.052 4.350 0.000 0.000 0.198 351 E C 2.026 178.711 176.600 0.141 0.000 1.007 351 E CA 1.701 58.138 56.400 0.062 0.000 0.809 351 E CB -0.458 29.309 29.700 0.113 0.000 0.749 351 E HN 0.395 nan 8.360 nan 0.000 0.450 352 Y N 0.132 120.425 120.300 -0.012 0.000 2.128 352 Y HA -0.248 4.302 4.550 0.000 0.000 0.284 352 Y C 2.079 177.909 175.900 -0.116 0.000 1.154 352 Y CA 2.173 60.219 58.100 -0.091 0.000 1.149 352 Y CB -0.621 37.734 38.460 -0.175 0.000 0.976 352 Y HN 0.118 nan 8.280 nan 0.000 0.505 353 A N -1.280 121.654 122.820 0.190 0.000 1.969 353 A HA -0.188 4.132 4.320 0.000 0.000 0.218 353 A C 1.943 179.709 177.584 0.305 0.000 1.169 353 A CA 1.696 53.842 52.037 0.183 0.000 0.635 353 A CB -1.093 17.997 19.000 0.151 0.000 0.810 353 A HN 0.679 nan 8.150 nan 0.000 0.445 354 H N -0.142 119.071 119.070 0.239 0.000 2.293 354 H HA -0.041 4.515 4.556 0.000 0.000 0.300 354 H C 2.257 177.562 175.328 -0.039 0.000 1.082 354 H CA 2.055 58.128 56.048 0.041 0.000 1.308 354 H CB -0.147 29.613 29.762 -0.003 0.000 1.375 354 H HN 0.420 nan 8.280 nan 0.000 0.495 355 R N -0.339 120.157 120.500 -0.007 0.000 2.113 355 R HA -0.168 4.172 4.340 0.000 0.000 0.244 355 R C 2.371 178.559 176.300 -0.188 0.000 1.142 355 R CA 1.434 57.456 56.100 -0.130 0.000 0.953 355 R CB -0.475 29.723 30.300 -0.170 0.000 0.860 355 R HN 0.399 nan 8.270 nan 0.000 0.438 356 A N 1.033 123.727 122.820 -0.209 0.000 2.178 356 A HA -0.137 4.183 4.320 0.000 0.000 0.218 356 A C 1.586 179.095 177.584 -0.125 0.000 1.157 356 A CA 1.058 52.977 52.037 -0.197 0.000 0.689 356 A CB -0.274 18.589 19.000 -0.227 0.000 0.787 356 A HN 0.233 nan 8.150 nan 0.000 0.465 357 K N -0.062 120.263 120.400 -0.125 0.000 2.211 357 K HA -0.149 4.171 4.320 0.000 0.000 0.204 357 K C 0.194 176.722 176.600 -0.120 0.000 1.047 357 K CA 1.487 57.702 56.287 -0.119 0.000 0.935 357 K CB -0.284 32.084 32.500 -0.219 0.000 0.728 357 K HN 0.560 nan 8.250 nan 0.000 0.452 358 N N 0.635 119.254 118.700 -0.136 0.000 2.389 358 N HA 0.163 4.904 4.740 0.000 0.000 0.237 358 N C -0.745 174.711 175.510 -0.090 0.000 1.148 358 N CA 0.034 53.017 53.050 -0.111 0.000 0.854 358 N CB 0.241 38.658 38.487 -0.116 0.000 1.115 358 N HN 0.045 nan 8.380 nan 0.000 0.492 359 I N 1.044 121.566 120.570 -0.081 0.000 2.339 359 I HA 0.243 4.413 4.170 0.000 0.000 0.290 359 I C -0.750 175.342 176.117 -0.041 0.000 0.994 359 I CA -0.852 60.409 61.300 -0.064 0.000 1.191 359 I CB 1.518 39.476 38.000 -0.070 0.000 1.343 359 I HN 0.017 nan 8.210 nan 0.000 0.458 360 L N 9.016 130.220 121.223 -0.032 0.000 2.272 360 L HA 0.477 4.817 4.340 0.000 0.000 0.289 360 L C -0.085 176.778 176.870 -0.012 0.000 1.032 360 L CA 0.163 54.989 54.840 -0.024 0.000 0.810 360 L CB 0.263 42.308 42.059 -0.025 0.000 1.205 360 L HN 0.792 nan 8.230 nan 0.000 0.422 361 N N 2.647 121.339 118.700 -0.013 0.000 3.512 361 N HA 0.525 5.265 4.740 0.000 0.000 0.360 361 N C -0.978 174.517 175.510 -0.026 0.000 1.593 361 N CA -0.890 52.154 53.050 -0.009 0.000 0.672 361 N CB 0.649 39.139 38.487 0.006 0.000 2.105 361 N HN 0.268 nan 8.380 nan 0.000 0.645 362 K N 0.000 120.379 120.400 -0.035 0.000 2.780 362 K HA 0.000 4.320 4.320 0.000 0.000 0.191 362 K CA 0.000 56.251 56.287 -0.061 0.000 0.838 362 K CB 0.000 32.435 32.500 -0.108 0.000 1.064 362 K HN 0.000 nan 8.250 nan 0.000 0.543