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 2we9_1_B DATA FIRST_RESID 2 DATA SEQUENCE TATQITGVVL AAGRSNRLGT PKQLLPYRDT TVLGATLDVA RQAGFDQLIL DATA SEQUENCE TLGGAASAVR AAXALDGTDV VVVEDVERGC AASLRVALAR VHPRATGIVL DATA SEQUENCE XLGDQPQVAP ATLRRIIDVG PATEIXVCRY ADGVGHPFWF SRTVFGELAR DATA SEQUENCE LHGDKGVWKL VHSGRHPVRE LAVDGCVPLD VDTWDDYRRL LES 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.723 174.700 0.039 0.000 1.109 2 T CA 0.000 62.129 62.100 0.048 0.000 1.349 2 T CB 0.000 68.891 68.868 0.038 0.000 0.612 3 A N 2.912 125.747 122.820 0.025 0.000 2.540 3 A HA 0.503 4.823 4.320 0.000 0.000 0.239 3 A C 1.074 178.670 177.584 0.021 0.000 1.061 3 A CA 0.457 52.504 52.037 0.017 0.000 0.758 3 A CB -0.189 18.814 19.000 0.005 0.000 0.991 3 A HN 0.652 nan 8.150 nan 0.000 0.502 4 T N 1.549 116.121 114.554 0.030 0.000 2.932 4 T HA 0.411 4.761 4.350 0.000 0.000 0.312 4 T C -0.041 174.687 174.700 0.047 0.000 1.071 4 T CA 0.002 62.131 62.100 0.049 0.000 1.128 4 T CB 0.348 69.251 68.868 0.058 0.000 0.984 4 T HN 0.698 nan 8.240 nan 0.000 0.549 5 Q N 0.885 120.729 119.800 0.074 0.000 2.399 5 Q HA 0.597 4.938 4.340 0.000 0.000 0.276 5 Q C -0.853 175.252 176.000 0.174 0.000 1.098 5 Q CA -1.180 54.671 55.803 0.080 0.000 0.827 5 Q CB 2.099 30.839 28.738 0.003 0.000 1.386 5 Q HN 0.582 nan 8.270 nan 0.000 0.443 6 I N 1.752 122.450 120.570 0.212 0.000 2.410 6 I HA 0.306 4.477 4.170 0.000 0.000 0.286 6 I C -0.462 175.852 176.117 0.328 0.000 1.009 6 I CA -0.372 61.133 61.300 0.341 0.000 1.111 6 I CB 1.503 39.736 38.000 0.390 0.000 1.262 6 I HN 0.527 nan 8.210 nan 0.000 0.443 7 T N 4.873 119.567 114.554 0.234 0.000 2.795 7 T HA 0.568 4.918 4.350 0.000 0.000 0.282 7 T C 0.466 175.031 174.700 -0.224 0.000 0.980 7 T CA -0.502 61.627 62.100 0.049 0.000 1.012 7 T CB 1.695 70.599 68.868 0.061 0.000 0.936 7 T HN 0.793 nan 8.240 nan 0.000 0.457 8 G N 1.417 109.785 108.800 -0.719 0.000 2.356 8 G HA2 0.565 4.525 3.960 0.000 0.000 0.322 8 G HA3 0.565 4.525 3.960 0.000 0.000 0.322 8 G C -0.938 173.670 174.900 -0.487 0.000 1.125 8 G CA -0.441 43.960 45.100 -1.166 0.000 0.885 8 G HN 0.649 nan 8.290 nan 0.000 0.467 9 V N 2.876 122.607 119.914 -0.304 0.000 2.407 9 V HA 0.294 4.414 4.120 0.000 0.000 0.291 9 V C -0.195 175.828 176.094 -0.119 0.000 1.018 9 V CA -0.683 61.516 62.300 -0.169 0.000 0.842 9 V CB 1.600 33.347 31.823 -0.127 0.000 0.996 9 V HN 0.533 nan 8.190 nan 0.000 0.426 10 V N 6.705 126.558 119.914 -0.102 0.000 2.350 10 V HA 0.390 4.511 4.120 0.000 0.000 0.276 10 V C 0.045 176.092 176.094 -0.079 0.000 1.028 10 V CA -0.415 61.838 62.300 -0.077 0.000 0.860 10 V CB 1.431 33.220 31.823 -0.057 0.000 0.990 10 V HN 0.635 nan 8.190 nan 0.000 0.453 11 L N 4.865 126.037 121.223 -0.085 0.000 2.261 11 L HA 0.578 4.918 4.340 0.000 0.000 0.289 11 L C 0.762 177.575 176.870 -0.094 0.000 1.059 11 L CA -0.049 54.740 54.840 -0.085 0.000 0.816 11 L CB 1.046 43.058 42.059 -0.078 0.000 1.191 11 L HN 0.760 nan 8.230 nan 0.000 0.431 12 A N 2.528 125.299 122.820 -0.081 0.000 2.594 12 A HA 0.522 4.842 4.320 0.000 0.000 0.292 12 A C 1.247 178.786 177.584 -0.074 0.000 1.026 12 A CA 0.276 52.264 52.037 -0.081 0.000 0.983 12 A CB 0.426 19.382 19.000 -0.073 0.000 1.233 12 A HN 0.719 nan 8.150 nan 0.000 0.519 13 A N -0.154 122.622 122.820 -0.072 0.000 2.169 13 A HA 0.447 4.767 4.320 0.000 0.000 0.212 13 A C 1.429 178.972 177.584 -0.069 0.000 1.153 13 A CA 0.695 52.693 52.037 -0.067 0.000 0.756 13 A CB -0.460 18.501 19.000 -0.065 0.000 0.813 13 A HN 0.957 nan 8.150 nan 0.000 0.471 14 G N 0.116 108.870 108.800 -0.076 0.000 2.340 14 G HA2 0.321 4.281 3.960 0.000 0.000 0.245 14 G HA3 0.321 4.281 3.960 0.000 0.000 0.245 14 G C 0.107 174.958 174.900 -0.082 0.000 1.294 14 G CA -0.362 44.691 45.100 -0.079 0.000 0.896 14 G HN 0.516 nan 8.290 nan 0.000 0.522 15 R N 1.030 121.485 120.500 -0.075 0.000 2.490 15 R HA 0.308 4.648 4.340 0.000 0.000 0.280 15 R C 0.268 176.512 176.300 -0.093 0.000 1.077 15 R CA 0.014 56.069 56.100 -0.075 0.000 1.065 15 R CB 0.513 30.777 30.300 -0.060 0.000 1.003 15 R HN 0.565 nan 8.270 nan 0.000 0.470 16 S N 2.274 117.911 115.700 -0.105 0.000 2.328 16 S HA 0.123 4.593 4.470 0.000 0.000 0.204 16 S C -0.292 174.232 174.600 -0.127 0.000 1.475 16 S CA -0.971 57.144 58.200 -0.142 0.000 1.148 16 S CB 0.393 63.483 63.200 -0.184 0.000 1.077 16 S HN 0.762 nan 8.310 nan 0.000 0.479 17 N N 1.726 120.363 118.700 -0.105 0.000 2.238 17 N HA 0.152 4.893 4.740 0.000 0.000 0.222 17 N C 0.546 176.013 175.510 -0.071 0.000 1.133 17 N CA -0.624 52.382 53.050 -0.074 0.000 0.854 17 N CB 0.074 38.532 38.487 -0.048 0.000 1.041 17 N HN 0.500 nan 8.380 nan 0.000 0.510 18 R N -0.472 119.955 120.500 -0.121 0.000 2.472 18 R HA 0.423 4.763 4.340 0.000 0.000 0.279 18 R C 0.691 176.880 176.300 -0.186 0.000 0.953 18 R CA 0.092 56.126 56.100 -0.111 0.000 1.088 18 R CB 0.395 30.625 30.300 -0.117 0.000 1.197 18 R HN 0.204 nan 8.270 nan 0.000 0.536 19 L N -2.295 118.779 121.223 -0.249 0.000 2.586 19 L HA 0.358 4.698 4.340 0.000 0.000 0.204 19 L C 1.210 178.150 176.870 0.117 0.000 1.053 19 L CA 0.582 55.172 54.840 -0.416 0.000 0.856 19 L CB 0.382 41.958 42.059 -0.807 0.000 1.192 19 L HN 0.312 nan 8.230 nan 0.000 0.484 20 G N 0.581 109.400 108.800 0.033 0.000 2.141 20 G HA2 -0.226 3.735 3.960 0.000 0.000 0.242 20 G HA3 -0.226 3.735 3.960 0.000 0.000 0.242 20 G C 0.230 175.179 174.900 0.081 0.000 0.982 20 G CA 0.335 45.488 45.100 0.089 0.000 0.662 20 G HN 0.354 nan 8.290 nan 0.000 0.527 21 T N -0.221 114.347 114.554 0.024 0.000 2.942 21 T HA 0.573 4.923 4.350 0.000 0.000 0.327 21 T C -3.069 171.583 174.700 -0.081 0.000 1.360 21 T CA -0.646 61.458 62.100 0.006 0.000 1.055 21 T CB 2.013 70.932 68.868 0.084 0.000 1.261 21 T HN -0.021 nan 8.240 nan 0.000 0.485 22 P HA 0.125 nan 4.420 nan 0.000 0.260 22 P C 0.812 178.032 177.300 -0.132 0.000 1.185 22 P CA -0.046 62.999 63.100 -0.091 0.000 0.763 22 P CB 0.378 32.043 31.700 -0.058 0.000 0.776 23 K N 3.559 123.853 120.400 -0.175 0.000 2.152 23 K HA -0.248 4.072 4.320 0.000 0.000 0.206 23 K C 0.963 177.478 176.600 -0.143 0.000 1.048 23 K CA 1.682 57.843 56.287 -0.211 0.000 0.933 23 K CB -0.353 32.019 32.500 -0.213 0.000 0.721 23 K HN 0.284 nan 8.250 nan 0.000 0.447 24 Q N 0.761 120.498 119.800 -0.104 0.000 2.291 24 Q HA 0.085 4.425 4.340 0.000 0.000 0.205 24 Q C 1.568 177.540 176.000 -0.046 0.000 0.970 24 Q CA 0.968 56.728 55.803 -0.072 0.000 0.876 24 Q CB 0.054 28.756 28.738 -0.061 0.000 0.935 24 Q HN 0.363 nan 8.270 nan 0.000 0.455 25 L N -0.155 121.039 121.223 -0.048 0.000 2.857 25 L HA 0.266 4.606 4.340 0.000 0.000 0.249 25 L C -0.270 176.595 176.870 -0.008 0.000 1.172 25 L CA -0.404 54.427 54.840 -0.016 0.000 0.980 25 L CB 0.191 42.243 42.059 -0.012 0.000 1.299 25 L HN 0.130 nan 8.230 nan 0.000 0.535 26 L N 2.052 123.245 121.223 -0.050 0.000 2.490 26 L HA 0.104 4.445 4.340 0.000 0.000 0.274 26 L C -1.984 174.956 176.870 0.117 0.000 1.201 26 L CA -1.549 53.249 54.840 -0.070 0.000 0.869 26 L CB 0.020 41.885 42.059 -0.323 0.000 1.123 26 L HN -0.183 nan 8.230 nan 0.000 0.484 27 P HA 0.077 nan 4.420 nan 0.000 0.271 27 P C -1.508 176.033 177.300 0.402 0.000 1.216 27 P CA 0.195 63.447 63.100 0.254 0.000 0.776 27 P CB 0.309 32.136 31.700 0.212 0.000 0.881 28 Y N 2.289 122.673 120.300 0.140 0.000 2.313 28 Y HA 0.268 4.819 4.550 0.000 0.000 0.320 28 Y C -0.004 175.933 175.900 0.060 0.000 1.171 28 Y CA -0.797 57.366 58.100 0.105 0.000 1.093 28 Y CB 1.406 39.930 38.460 0.107 0.000 1.224 28 Y HN 0.293 nan 8.280 nan 0.000 0.421 29 R N 5.194 125.473 120.500 -0.368 0.000 3.225 29 R HA -0.256 4.084 4.340 0.000 0.000 0.245 29 R C -0.681 175.571 176.300 -0.082 0.000 0.928 29 R CA 1.365 57.290 56.100 -0.290 0.000 0.632 29 R CB -1.340 28.695 30.300 -0.441 0.000 1.038 29 R HN 0.973 nan 8.270 nan 0.000 0.461 30 D N -2.950 117.431 120.400 -0.031 0.000 3.077 30 D HA -0.173 4.467 4.640 0.000 0.000 0.212 30 D C 0.283 176.605 176.300 0.036 0.000 1.125 30 D CA 2.125 56.128 54.000 0.005 0.000 0.970 30 D CB -0.569 40.227 40.800 -0.007 0.000 1.110 30 D HN 0.612 nan 8.370 nan 0.000 0.419 31 T N -1.769 112.826 114.554 0.068 0.000 2.598 31 T HA 0.540 4.890 4.350 0.000 0.000 0.289 31 T C -0.892 173.888 174.700 0.133 0.000 1.056 31 T CA 0.397 62.551 62.100 0.090 0.000 1.088 31 T CB 1.720 70.643 68.868 0.090 0.000 1.519 31 T HN 0.075 nan 8.240 nan 0.000 0.488 32 T N -0.503 114.128 114.554 0.128 0.000 2.952 32 T HA 0.575 4.925 4.350 0.000 0.000 0.286 32 T C 1.458 176.239 174.700 0.136 0.000 1.024 32 T CA -0.386 61.791 62.100 0.129 0.000 1.029 32 T CB 1.024 69.932 68.868 0.067 0.000 1.094 32 T HN 0.268 nan 8.240 nan 0.000 0.515 33 V N 1.355 121.326 119.914 0.095 0.000 2.252 33 V HA -0.139 3.981 4.120 0.000 0.000 0.249 33 V C 2.526 178.583 176.094 -0.062 0.000 1.056 33 V CA 2.055 64.333 62.300 -0.035 0.000 1.022 33 V CB -1.008 30.780 31.823 -0.058 0.000 0.641 33 V HN 0.816 nan 8.190 nan 0.000 0.445 34 L N 1.145 122.348 121.223 -0.034 0.000 2.093 34 L HA 0.019 4.359 4.340 0.000 0.000 0.208 34 L C 2.333 179.201 176.870 -0.003 0.000 1.085 34 L CA 2.319 57.139 54.840 -0.034 0.000 0.755 34 L CB -1.335 40.703 42.059 -0.034 0.000 0.904 34 L HN 0.276 nan 8.230 nan 0.000 0.435 35 G N -1.027 107.787 108.800 0.023 0.000 2.418 35 G HA2 -0.261 3.699 3.960 0.000 0.000 0.217 35 G HA3 -0.261 3.699 3.960 0.000 0.000 0.217 35 G C 1.599 176.536 174.900 0.061 0.000 1.158 35 G CA 0.844 45.970 45.100 0.043 0.000 0.771 35 G HN 0.620 nan 8.290 nan 0.000 0.545 36 A N 0.346 123.218 122.820 0.087 0.000 1.877 36 A HA -0.014 4.307 4.320 0.000 0.000 0.216 36 A C 2.537 180.158 177.584 0.062 0.000 1.186 36 A CA 2.465 54.574 52.037 0.121 0.000 0.620 36 A CB -1.062 18.088 19.000 0.250 0.000 0.822 36 A HN 0.290 nan 8.150 nan 0.000 0.443 37 T N 0.625 115.181 114.554 0.004 0.000 2.665 37 T HA -0.156 4.194 4.350 0.000 0.000 0.268 37 T C 1.796 176.517 174.700 0.035 0.000 1.035 37 T CA 1.649 63.747 62.100 -0.003 0.000 1.151 37 T CB -0.419 68.422 68.868 -0.044 0.000 0.862 37 T HN 0.359 nan 8.240 nan 0.000 0.438 38 L N 0.574 121.818 121.223 0.034 0.000 2.093 38 L HA -0.089 4.251 4.340 0.000 0.000 0.208 38 L C 2.489 179.400 176.870 0.067 0.000 1.085 38 L CA 1.064 55.934 54.840 0.050 0.000 0.755 38 L CB -0.510 41.569 42.059 0.034 0.000 0.904 38 L HN 0.144 nan 8.230 nan 0.000 0.435 39 D N -0.343 120.094 120.400 0.062 0.000 2.117 39 D HA -0.157 4.483 4.640 0.000 0.000 0.197 39 D C 2.294 178.634 176.300 0.066 0.000 0.987 39 D CA 1.117 55.155 54.000 0.063 0.000 0.829 39 D CB -0.194 40.644 40.800 0.064 0.000 0.961 39 D HN 0.064 nan 8.370 nan 0.000 0.460 40 V N 1.346 121.303 119.914 0.072 0.000 2.261 40 V HA -0.245 3.875 4.120 0.000 0.000 0.246 40 V C 2.536 178.682 176.094 0.087 0.000 1.047 40 V CA 1.900 64.242 62.300 0.071 0.000 1.015 40 V CB -0.968 30.899 31.823 0.074 0.000 0.642 40 V HN 0.200 nan 8.190 nan 0.000 0.446 41 A N -0.178 122.726 122.820 0.139 0.000 1.978 41 A HA -0.242 4.078 4.320 0.000 0.000 0.220 41 A C 2.344 180.062 177.584 0.222 0.000 1.170 41 A CA 1.816 54.010 52.037 0.262 0.000 0.636 41 A CB -0.540 18.633 19.000 0.288 0.000 0.810 41 A HN 0.536 nan 8.150 nan 0.000 0.448 42 R N -0.341 120.240 120.500 0.135 0.000 2.189 42 R HA -0.105 4.235 4.340 0.000 0.000 0.218 42 R C 1.944 178.272 176.300 0.046 0.000 1.074 42 R CA 1.325 57.486 56.100 0.101 0.000 0.991 42 R CB -0.148 30.198 30.300 0.076 0.000 0.883 42 R HN 0.912 nan 8.270 nan 0.000 0.457 43 Q N -0.860 118.952 119.800 0.021 0.000 2.319 43 Q HA 0.233 4.573 4.340 0.000 0.000 0.202 43 Q C 1.424 177.378 176.000 -0.077 0.000 0.896 43 Q CA 0.478 56.272 55.803 -0.016 0.000 0.942 43 Q CB 0.516 29.253 28.738 -0.002 0.000 1.083 43 Q HN 0.124 nan 8.270 nan 0.000 0.510 44 A N 1.678 124.407 122.820 -0.151 0.000 2.067 44 A HA 0.335 4.655 4.320 0.000 0.000 0.217 44 A C 1.659 178.998 177.584 -0.408 0.000 1.156 44 A CA 0.864 52.702 52.037 -0.333 0.000 0.683 44 A CB -0.407 18.254 19.000 -0.566 0.000 0.808 44 A HN 0.657 nan 8.150 nan 0.000 0.455 45 G N -1.783 106.838 108.800 -0.298 0.000 2.140 45 G HA2 -0.181 3.779 3.960 0.000 0.000 0.211 45 G HA3 -0.181 3.779 3.960 0.000 0.000 0.211 45 G C -0.161 174.655 174.900 -0.140 0.000 1.013 45 G CA -0.164 44.830 45.100 -0.177 0.000 0.705 45 G HN 0.238 nan 8.290 nan 0.000 0.508 46 F N 1.042 121.018 119.950 0.043 0.000 2.506 46 F HA 0.276 4.803 4.527 0.000 0.000 0.351 46 F C 1.647 177.471 175.800 0.040 0.000 1.136 46 F CA -0.123 57.910 58.000 0.055 0.000 1.298 46 F CB 0.543 39.582 39.000 0.065 0.000 1.145 46 F HN 0.069 nan 8.300 nan 0.000 0.593 47 D N 0.206 120.754 120.400 0.246 0.000 2.224 47 D HA -0.115 4.525 4.640 0.000 0.000 0.205 47 D C 0.569 176.933 176.300 0.106 0.000 0.965 47 D CA 1.127 55.199 54.000 0.120 0.000 0.852 47 D CB 0.360 41.196 40.800 0.061 0.000 0.947 47 D HN 0.547 nan 8.370 nan 0.000 0.494 48 Q N 0.210 120.093 119.800 0.137 0.000 2.379 48 Q HA 0.432 4.772 4.340 0.000 0.000 0.278 48 Q C -2.172 173.864 176.000 0.059 0.000 1.068 48 Q CA -0.794 55.063 55.803 0.090 0.000 0.816 48 Q CB 2.182 30.968 28.738 0.081 0.000 1.387 48 Q HN -0.026 nan 8.270 nan 0.000 0.413 49 L N 4.559 125.800 121.223 0.031 0.000 2.404 49 L HA 0.587 4.928 4.340 0.000 0.000 0.272 49 L C -1.705 175.142 176.870 -0.039 0.000 0.980 49 L CA -0.262 54.559 54.840 -0.031 0.000 0.836 49 L CB 1.657 43.742 42.059 0.044 0.000 1.238 49 L HN 0.700 nan 8.230 nan 0.000 0.408 50 I N 5.249 125.769 120.570 -0.082 0.000 2.412 50 I HA 0.451 4.621 4.170 0.000 0.000 0.296 50 I C -0.923 175.151 176.117 -0.072 0.000 0.987 50 I CA -0.807 60.453 61.300 -0.067 0.000 1.180 50 I CB 1.880 39.832 38.000 -0.081 0.000 1.340 50 I HN 0.488 nan 8.210 nan 0.000 0.455 51 L N 6.157 127.348 121.223 -0.054 0.000 2.362 51 L HA 0.578 4.918 4.340 0.000 0.000 0.275 51 L C -0.055 176.782 176.870 -0.054 0.000 0.998 51 L CA 0.047 54.856 54.840 -0.052 0.000 0.820 51 L CB 2.016 44.053 42.059 -0.036 0.000 1.270 51 L HN 0.712 nan 8.230 nan 0.000 0.415 52 T N 3.283 117.800 114.554 -0.062 0.000 2.867 52 T HA 0.768 5.118 4.350 0.000 0.000 0.282 52 T C -0.364 174.302 174.700 -0.057 0.000 1.000 52 T CA -0.650 61.413 62.100 -0.062 0.000 1.042 52 T CB 0.979 69.804 68.868 -0.071 0.000 0.973 52 T HN 0.561 nan 8.240 nan 0.000 0.465 53 L N 1.624 122.816 121.223 -0.052 0.000 2.350 53 L HA 0.782 5.122 4.340 0.000 0.000 0.260 53 L C 0.759 177.600 176.870 -0.049 0.000 1.015 53 L CA -1.138 53.673 54.840 -0.049 0.000 0.821 53 L CB 2.312 44.346 42.059 -0.041 0.000 1.370 53 L HN 0.965 nan 8.230 nan 0.000 0.416 54 G N -0.491 108.280 108.800 -0.049 0.000 3.407 54 G HA2 0.376 4.336 3.960 0.000 0.000 0.187 54 G HA3 0.376 4.336 3.960 0.000 0.000 0.187 54 G C 0.875 175.751 174.900 -0.040 0.000 1.262 54 G CA 0.344 45.416 45.100 -0.047 0.000 0.808 54 G HN 0.723 nan 8.290 nan 0.000 0.687 55 G N 0.427 109.203 108.800 -0.040 0.000 2.469 55 G HA2 0.095 4.055 3.960 0.000 0.000 0.220 55 G HA3 0.095 4.055 3.960 0.000 0.000 0.220 55 G C 1.610 176.491 174.900 -0.032 0.000 1.136 55 G CA 1.780 46.860 45.100 -0.034 0.000 0.759 55 G HN 1.029 nan 8.290 nan 0.000 0.562 56 A N 0.442 123.241 122.820 -0.036 0.000 2.302 56 A HA 0.656 4.976 4.320 0.000 0.000 0.219 56 A C 2.425 179.992 177.584 -0.029 0.000 1.243 56 A CA 1.218 53.235 52.037 -0.033 0.000 0.856 56 A CB -0.317 18.659 19.000 -0.041 0.000 0.893 56 A HN 0.596 nan 8.150 nan 0.000 0.491 57 A N -0.285 122.518 122.820 -0.029 0.000 1.917 57 A HA -0.160 4.160 4.320 0.000 0.000 0.219 57 A C 2.434 180.006 177.584 -0.020 0.000 1.182 57 A CA 2.170 54.191 52.037 -0.026 0.000 0.633 57 A CB -0.814 18.170 19.000 -0.027 0.000 0.819 57 A HN 0.482 nan 8.150 nan 0.000 0.448 58 S N -0.895 114.795 115.700 -0.018 0.000 2.355 58 S HA -0.005 4.465 4.470 0.000 0.000 0.222 58 S C 2.267 176.861 174.600 -0.011 0.000 1.031 58 S CA 1.390 59.582 58.200 -0.013 0.000 0.993 58 S CB -0.469 62.724 63.200 -0.012 0.000 0.859 58 S HN 0.819 nan 8.310 nan 0.000 0.453 59 A N 0.819 123.632 122.820 -0.012 0.000 1.908 59 A HA -0.068 4.252 4.320 0.000 0.000 0.218 59 A C 2.290 179.868 177.584 -0.009 0.000 1.181 59 A CA 1.882 53.913 52.037 -0.010 0.000 0.627 59 A CB -1.060 17.932 19.000 -0.012 0.000 0.818 59 A HN 0.413 nan 8.150 nan 0.000 0.445 60 V N 1.510 121.416 119.914 -0.014 0.000 2.261 60 V HA -0.297 3.823 4.120 0.000 0.000 0.246 60 V C 2.697 178.787 176.094 -0.007 0.000 1.047 60 V CA 2.341 64.633 62.300 -0.012 0.000 1.015 60 V CB -0.948 30.863 31.823 -0.019 0.000 0.642 60 V HN 0.803 nan 8.190 nan 0.000 0.446 61 R N 1.120 121.615 120.500 -0.008 0.000 2.280 61 R HA 0.104 4.444 4.340 0.000 0.000 0.207 61 R C 1.916 178.215 176.300 -0.001 0.000 1.043 61 R CA 1.244 57.341 56.100 -0.004 0.000 1.006 61 R CB -0.464 29.833 30.300 -0.006 0.000 0.885 61 R HN 0.433 nan 8.270 nan 0.000 0.467 62 A N 1.327 124.146 122.820 -0.001 0.000 2.132 62 A HA 0.391 4.712 4.320 0.000 0.000 0.213 62 A C 1.301 178.888 177.584 0.004 0.000 1.154 62 A CA 0.467 52.504 52.037 0.001 0.000 0.753 62 A CB 0.025 19.025 19.000 -0.000 0.000 0.826 62 A HN 0.473 nan 8.150 nan 0.000 0.469 66 L N 1.480 122.710 121.223 0.013 0.000 3.209 66 L HA 0.264 4.604 4.340 0.000 0.000 0.279 66 L C -0.048 176.832 176.870 0.015 0.000 1.301 66 L CA -0.454 54.394 54.840 0.013 0.000 1.004 66 L CB 0.524 42.587 42.059 0.006 0.000 1.402 66 L HN 0.735 nan 8.230 nan 0.000 0.577 67 D N 1.511 121.922 120.400 0.018 0.000 2.450 67 D HA 0.214 4.854 4.640 0.000 0.000 0.247 67 D C 1.300 177.616 176.300 0.026 0.000 1.162 67 D CA 1.443 55.455 54.000 0.020 0.000 0.879 67 D CB 1.181 41.993 40.800 0.020 0.000 1.163 67 D HN 0.417 nan 8.370 nan 0.000 0.472 68 G N 2.880 111.696 108.800 0.026 0.000 2.160 68 G HA2 -0.213 3.747 3.960 0.000 0.000 0.251 68 G HA3 -0.213 3.747 3.960 0.000 0.000 0.251 68 G C 0.200 175.122 174.900 0.036 0.000 1.008 68 G CA 0.487 45.607 45.100 0.034 0.000 0.724 68 G HN 0.643 nan 8.290 nan 0.000 0.514 69 T N 1.089 115.659 114.554 0.026 0.000 2.881 69 T HA 0.459 4.809 4.350 0.000 0.000 0.291 69 T C -0.915 173.791 174.700 0.009 0.000 0.990 69 T CA -0.678 61.434 62.100 0.019 0.000 0.976 69 T CB 1.623 70.502 68.868 0.017 0.000 0.970 69 T HN 0.156 nan 8.240 nan 0.000 0.438 70 D N 2.857 123.260 120.400 0.004 0.000 2.339 70 D HA 0.274 4.914 4.640 0.000 0.000 0.256 70 D C 0.019 176.309 176.300 -0.016 0.000 1.214 70 D CA -0.083 53.915 54.000 -0.003 0.000 0.877 70 D CB 1.111 41.910 40.800 -0.001 0.000 1.111 70 D HN 0.171 nan 8.370 nan 0.000 0.478 71 V N 2.827 122.731 119.914 -0.016 0.000 2.439 71 V HA 0.299 4.419 4.120 0.000 0.000 0.282 71 V C 0.418 176.495 176.094 -0.028 0.000 1.039 71 V CA -0.737 61.549 62.300 -0.023 0.000 0.913 71 V CB 1.995 33.807 31.823 -0.018 0.000 0.983 71 V HN 0.223 nan 8.190 nan 0.000 0.460 72 V N 5.615 125.506 119.914 -0.037 0.000 2.444 72 V HA 0.436 4.556 4.120 0.000 0.000 0.294 72 V C -0.358 175.710 176.094 -0.043 0.000 1.022 72 V CA -0.459 61.815 62.300 -0.042 0.000 0.850 72 V CB 2.238 34.029 31.823 -0.053 0.000 0.992 72 V HN 0.653 nan 8.190 nan 0.000 0.426 73 V N 6.496 126.387 119.914 -0.039 0.000 2.370 73 V HA 0.562 4.682 4.120 0.000 0.000 0.283 73 V C 0.020 176.088 176.094 -0.043 0.000 1.023 73 V CA -0.553 61.724 62.300 -0.039 0.000 0.857 73 V CB 1.608 33.412 31.823 -0.032 0.000 0.985 73 V HN 0.711 nan 8.190 nan 0.000 0.443 74 V N 1.673 121.559 119.914 -0.047 0.000 2.881 74 V HA 0.668 4.788 4.120 0.000 0.000 0.316 74 V C -0.162 175.905 176.094 -0.045 0.000 1.070 74 V CA -0.857 61.413 62.300 -0.050 0.000 0.976 74 V CB 1.827 33.614 31.823 -0.060 0.000 1.038 74 V HN 0.842 nan 8.190 nan 0.000 0.446 75 E N 1.508 121.682 120.200 -0.044 0.000 2.354 75 E HA 0.235 4.585 4.350 0.000 0.000 0.269 75 E C -0.981 175.594 176.600 -0.043 0.000 1.036 75 E CA -0.480 55.897 56.400 -0.039 0.000 0.876 75 E CB 0.678 30.358 29.700 -0.034 0.000 1.009 75 E HN 0.742 nan 8.360 nan 0.000 0.416 76 D N 1.525 121.902 120.400 -0.038 0.000 2.424 76 D HA 0.068 4.708 4.640 0.000 0.000 0.244 76 D C -0.644 175.635 176.300 -0.035 0.000 1.134 76 D CA 0.079 54.056 54.000 -0.039 0.000 0.881 76 D CB 0.945 41.723 40.800 -0.035 0.000 1.191 76 D HN -0.016 nan 8.370 nan 0.000 0.445 77 V N 3.248 123.140 119.914 -0.036 0.000 2.472 77 V HA 0.084 4.204 4.120 0.000 0.000 0.290 77 V C 1.498 177.581 176.094 -0.019 0.000 1.037 77 V CA -0.689 61.594 62.300 -0.028 0.000 0.908 77 V CB 1.890 33.692 31.823 -0.035 0.000 0.985 77 V HN 0.451 nan 8.190 nan 0.000 0.454 78 E N 2.804 122.998 120.200 -0.010 0.000 2.038 78 E HA -0.083 4.267 4.350 0.000 0.000 0.195 78 E C 0.816 177.414 176.600 -0.004 0.000 1.000 78 E CA 1.359 57.755 56.400 -0.007 0.000 0.803 78 E CB 0.189 29.887 29.700 -0.003 0.000 0.750 78 E HN 0.536 nan 8.360 nan 0.000 0.448 79 R N -0.881 119.624 120.500 0.007 0.000 2.604 79 R HA 0.467 4.807 4.340 0.000 0.000 0.287 79 R C 0.481 176.796 176.300 0.026 0.000 0.970 79 R CA 0.188 56.296 56.100 0.014 0.000 0.946 79 R CB 1.696 32.008 30.300 0.020 0.000 1.127 79 R HN 0.272 nan 8.270 nan 0.000 0.473 80 G N 0.794 109.607 108.800 0.023 0.000 2.698 80 G HA2 -0.284 3.676 3.960 0.000 0.000 0.233 80 G HA3 -0.284 3.676 3.960 0.000 0.000 0.233 80 G C -0.249 174.656 174.900 0.007 0.000 1.352 80 G CA -0.373 44.747 45.100 0.033 0.000 0.879 80 G HN 0.920 nan 8.290 nan 0.000 0.567 81 C N -0.499 118.805 119.300 0.007 0.000 2.358 81 C HA 0.990 5.450 4.460 0.000 0.000 0.354 81 C C 1.104 176.063 174.990 -0.051 0.000 1.183 81 C CA 0.048 59.053 59.018 -0.022 0.000 2.150 81 C CB 0.691 28.422 27.740 -0.015 0.000 2.361 81 C HN 2.381 nan 8.230 nan 0.000 0.535 82 A N 1.294 124.075 122.820 -0.065 0.000 2.304 82 A HA 0.641 4.961 4.320 0.000 0.000 0.271 82 A C 0.677 178.200 177.584 -0.102 0.000 1.091 82 A CA 0.084 52.067 52.037 -0.090 0.000 0.812 82 A CB 0.031 18.985 19.000 -0.076 0.000 1.056 82 A HN 2.129 nan 8.150 nan 0.000 0.489 83 A N 1.442 124.184 122.820 -0.129 0.000 3.168 83 A HA 0.433 4.753 4.320 0.000 0.000 0.260 83 A C 1.397 178.920 177.584 -0.103 0.000 1.598 83 A CA 0.316 52.279 52.037 -0.123 0.000 1.285 83 A CB -1.088 17.819 19.000 -0.155 0.000 1.149 83 A HN 1.466 nan 8.150 nan 0.000 0.630 84 S N 0.663 116.309 115.700 -0.091 0.000 2.406 84 S HA -0.142 4.328 4.470 0.000 0.000 0.228 84 S C 1.746 176.286 174.600 -0.100 0.000 1.020 84 S CA 1.092 59.240 58.200 -0.087 0.000 0.965 84 S CB -0.440 62.713 63.200 -0.078 0.000 0.798 84 S HN 0.556 nan 8.310 nan 0.000 0.488 85 L N 2.603 123.761 121.223 -0.108 0.000 2.013 85 L HA -0.026 4.314 4.340 0.000 0.000 0.212 85 L C 2.731 179.502 176.870 -0.165 0.000 1.073 85 L CA 2.051 56.807 54.840 -0.140 0.000 0.753 85 L CB -1.096 40.874 42.059 -0.148 0.000 0.890 85 L HN 0.399 nan 8.230 nan 0.000 0.432 86 R N -1.034 119.381 120.500 -0.142 0.000 2.103 86 R HA -0.159 4.181 4.340 0.000 0.000 0.242 86 R C 1.928 178.153 176.300 -0.125 0.000 1.142 86 R CA 2.155 58.175 56.100 -0.135 0.000 0.960 86 R CB -0.270 29.968 30.300 -0.103 0.000 0.858 86 R HN 0.396 nan 8.270 nan 0.000 0.439 87 V N 0.687 120.535 119.914 -0.109 0.000 2.591 87 V HA -0.085 4.035 4.120 0.000 0.000 0.249 87 V C 2.508 178.541 176.094 -0.101 0.000 1.053 87 V CA 1.495 63.740 62.300 -0.092 0.000 1.068 87 V CB -0.585 31.193 31.823 -0.076 0.000 0.689 87 V HN 0.493 nan 8.190 nan 0.000 0.462 88 A N 0.462 123.209 122.820 -0.122 0.000 1.902 88 A HA -0.150 4.170 4.320 0.000 0.000 0.217 88 A C 2.209 179.690 177.584 -0.171 0.000 1.181 88 A CA 1.729 53.686 52.037 -0.134 0.000 0.623 88 A CB -0.601 18.312 19.000 -0.144 0.000 0.818 88 A HN 0.499 nan 8.150 nan 0.000 0.443 89 L N -0.711 120.370 121.223 -0.236 0.000 2.129 89 L HA -0.249 4.092 4.340 0.000 0.000 0.212 89 L C 2.942 179.710 176.870 -0.169 0.000 1.087 89 L CA 1.029 55.675 54.840 -0.322 0.000 0.757 89 L CB -0.541 41.283 42.059 -0.393 0.000 0.896 89 L HN 0.454 nan 8.230 nan 0.000 0.434 90 A N -0.491 122.261 122.820 -0.113 0.000 2.121 90 A HA -0.108 4.212 4.320 0.000 0.000 0.218 90 A C 2.198 179.753 177.584 -0.047 0.000 1.154 90 A CA 1.053 53.052 52.037 -0.063 0.000 0.679 90 A CB -0.230 18.736 19.000 -0.057 0.000 0.795 90 A HN 0.285 nan 8.150 nan 0.000 0.458 91 R N -0.669 119.797 120.500 -0.056 0.000 2.308 91 R HA 0.169 4.509 4.340 0.000 0.000 0.202 91 R C 0.097 176.393 176.300 -0.007 0.000 0.898 91 R CA 0.035 56.116 56.100 -0.033 0.000 1.046 91 R CB -0.607 29.671 30.300 -0.036 0.000 1.026 91 R HN 0.319 nan 8.270 nan 0.000 0.512 92 V N 3.566 123.473 119.914 -0.010 0.000 2.540 92 V HA -0.076 4.045 4.120 0.000 0.000 0.297 92 V C 0.998 177.161 176.094 0.116 0.000 1.024 92 V CA -0.120 62.215 62.300 0.059 0.000 1.105 92 V CB 0.098 31.957 31.823 0.061 0.000 0.938 92 V HN 0.272 nan 8.190 nan 0.000 0.482 93 H N 8.026 127.135 119.070 0.065 0.000 3.034 93 H HA 0.022 4.578 4.556 0.000 0.000 0.324 93 H C -1.581 173.797 175.328 0.083 0.000 1.015 93 H CA -1.200 54.888 56.048 0.066 0.000 1.429 93 H CB 1.477 31.278 29.762 0.065 0.000 1.429 93 H HN 0.420 nan 8.280 nan 0.000 0.585 94 P HA -0.118 nan 4.420 nan 0.000 0.218 94 P C 0.927 178.338 177.300 0.186 0.000 1.146 94 P CA 1.524 64.658 63.100 0.057 0.000 0.813 94 P CB 0.161 31.828 31.700 -0.055 0.000 0.778 95 R N -1.128 119.628 120.500 0.425 0.000 2.317 95 R HA 0.289 4.629 4.340 0.000 0.000 0.208 95 R C 0.729 177.136 176.300 0.178 0.000 0.914 95 R CA -0.192 56.062 56.100 0.257 0.000 1.060 95 R CB -0.052 30.377 30.300 0.215 0.000 1.015 95 R HN 0.083 nan 8.270 nan 0.000 0.498 96 A N 1.038 123.989 122.820 0.218 0.000 2.492 96 A HA 0.057 4.377 4.320 0.000 0.000 0.254 96 A C 1.165 178.835 177.584 0.143 0.000 1.091 96 A CA 0.132 52.285 52.037 0.194 0.000 0.768 96 A CB 0.258 19.400 19.000 0.236 0.000 1.028 96 A HN 0.364 nan 8.150 nan 0.000 0.498 97 T N 0.148 114.805 114.554 0.173 0.000 3.081 97 T HA 0.490 4.841 4.350 0.000 0.000 0.250 97 T C 0.820 175.572 174.700 0.087 0.000 1.100 97 T CA 0.581 62.763 62.100 0.138 0.000 1.038 97 T CB -0.073 68.926 68.868 0.219 0.000 0.962 97 T HN 1.829 nan 8.240 nan 0.000 0.516 98 G N 1.193 110.041 108.800 0.079 0.000 2.321 98 G HA2 0.482 4.442 3.960 0.000 0.000 0.296 98 G HA3 0.482 4.442 3.960 0.000 0.000 0.296 98 G C -1.910 172.927 174.900 -0.105 0.000 1.287 98 G CA -0.647 44.262 45.100 -0.319 0.000 0.846 98 G HN 0.702 nan 8.290 nan 0.000 0.508 99 I N -2.151 118.265 120.570 -0.256 0.000 2.740 99 I HA 0.858 5.028 4.170 0.000 0.000 0.303 99 I C -0.748 175.409 176.117 0.066 0.000 1.044 99 I CA -1.444 59.843 61.300 -0.021 0.000 1.064 99 I CB 2.325 40.313 38.000 -0.020 0.000 1.249 99 I HN 0.304 nan 8.210 nan 0.000 0.433 100 V N 5.213 125.244 119.914 0.196 0.000 2.370 100 V HA 0.383 4.504 4.120 0.000 0.000 0.279 100 V C 0.084 176.263 176.094 0.141 0.000 1.029 100 V CA -0.386 62.086 62.300 0.286 0.000 0.870 100 V CB 1.164 33.257 31.823 0.450 0.000 0.984 100 V HN 0.611 nan 8.190 nan 0.000 0.451 104 G N 0.051 108.764 108.800 -0.146 0.000 2.470 104 G HA2 -0.190 3.770 3.960 0.000 0.000 0.220 104 G HA3 -0.190 3.770 3.960 0.000 0.000 0.220 104 G C 0.568 175.392 174.900 -0.126 0.000 1.121 104 G CA 1.064 46.095 45.100 -0.114 0.000 0.766 104 G HN 0.827 nan 8.290 nan 0.000 0.553 105 D N -0.473 119.837 120.400 -0.150 0.000 2.460 105 D HA 0.075 4.715 4.640 0.000 0.000 0.229 105 D C 0.655 176.853 176.300 -0.171 0.000 1.170 105 D CA -0.223 53.685 54.000 -0.154 0.000 0.827 105 D CB -0.132 40.582 40.800 -0.144 0.000 0.973 105 D HN 0.298 nan 8.370 nan 0.000 0.496 106 Q N 0.813 120.511 119.800 -0.170 0.000 2.831 106 Q HA 0.199 4.539 4.340 0.000 0.000 0.366 106 Q C -1.948 173.966 176.000 -0.144 0.000 0.899 106 Q CA -1.478 54.232 55.803 -0.154 0.000 0.987 106 Q CB 1.697 30.355 28.738 -0.133 0.000 1.382 106 Q HN 0.148 nan 8.270 nan 0.000 0.403 107 P HA -0.178 nan 4.420 nan 0.000 0.233 107 P C 0.915 178.156 177.300 -0.098 0.000 1.167 107 P CA 0.953 63.907 63.100 -0.243 0.000 0.770 107 P CB 0.366 31.672 31.700 -0.658 0.000 0.837 108 Q N -0.072 119.680 119.800 -0.080 0.000 2.403 108 Q HA 0.072 4.412 4.340 0.000 0.000 0.203 108 Q C 0.155 176.184 176.000 0.048 0.000 0.932 108 Q CA 0.192 56.016 55.803 0.034 0.000 0.945 108 Q CB -0.657 28.102 28.738 0.036 0.000 1.045 108 Q HN 0.024 nan 8.270 nan 0.000 0.511 109 V N 2.599 122.537 119.914 0.040 0.000 2.479 109 V HA 0.255 4.375 4.120 0.000 0.000 0.281 109 V C 0.686 176.829 176.094 0.080 0.000 1.031 109 V CA -0.054 62.292 62.300 0.077 0.000 1.038 109 V CB 0.479 32.354 31.823 0.086 0.000 0.981 109 V HN 0.419 nan 8.190 nan 0.000 0.478 110 A N 8.761 131.633 122.820 0.087 0.000 2.477 110 A HA 0.396 4.716 4.320 0.000 0.000 0.246 110 A C -0.632 176.985 177.584 0.055 0.000 1.078 110 A CA -1.025 51.053 52.037 0.068 0.000 0.770 110 A CB 0.027 19.065 19.000 0.065 0.000 1.011 110 A HN 0.732 nan 8.150 nan 0.000 0.494 111 P HA -0.183 nan 4.420 nan 0.000 0.221 111 P C 1.257 178.555 177.300 -0.002 0.000 1.145 111 P CA 1.851 64.960 63.100 0.016 0.000 0.795 111 P CB 0.103 31.808 31.700 0.008 0.000 0.775 112 A N -0.488 122.337 122.820 0.008 0.000 2.014 112 A HA -0.065 4.255 4.320 0.000 0.000 0.218 112 A C 2.218 179.804 177.584 0.004 0.000 1.163 112 A CA 1.710 53.747 52.037 -0.000 0.000 0.652 112 A CB -1.555 17.448 19.000 0.006 0.000 0.808 112 A HN 0.164 nan 8.150 nan 0.000 0.449 113 T N 0.451 115.021 114.554 0.028 0.000 2.857 113 T HA -0.003 4.348 4.350 0.000 0.000 0.266 113 T C 1.760 176.484 174.700 0.040 0.000 1.048 113 T CA 1.187 63.310 62.100 0.038 0.000 1.139 113 T CB -0.289 68.626 68.868 0.079 0.000 0.874 113 T HN 0.375 nan 8.240 nan 0.000 0.455 114 L N 0.401 121.649 121.223 0.041 0.000 2.093 114 L HA -0.020 4.320 4.340 0.000 0.000 0.208 114 L C 2.846 179.697 176.870 -0.031 0.000 1.085 114 L CA 1.270 56.136 54.840 0.042 0.000 0.755 114 L CB -0.466 41.609 42.059 0.027 0.000 0.904 114 L HN 0.161 nan 8.230 nan 0.000 0.435 115 R N -0.343 120.120 120.500 -0.061 0.000 2.090 115 R HA -0.056 4.284 4.340 0.000 0.000 0.228 115 R C 2.448 178.710 176.300 -0.064 0.000 1.110 115 R CA 0.729 56.777 56.100 -0.086 0.000 0.973 115 R CB -0.161 30.091 30.300 -0.081 0.000 0.869 115 R HN 0.343 nan 8.270 nan 0.000 0.440 116 R N 0.617 121.091 120.500 -0.044 0.000 2.070 116 R HA -0.117 4.223 4.340 0.000 0.000 0.233 116 R C 2.355 178.618 176.300 -0.061 0.000 1.137 116 R CA 1.400 57.470 56.100 -0.050 0.000 0.945 116 R CB -0.471 29.807 30.300 -0.038 0.000 0.845 116 R HN 0.223 nan 8.270 nan 0.000 0.430 117 I N 0.828 121.382 120.570 -0.027 0.000 2.394 117 I HA -0.214 3.956 4.170 0.000 0.000 0.251 117 I C 2.035 178.117 176.117 -0.059 0.000 1.136 117 I CA 1.123 62.411 61.300 -0.020 0.000 1.425 117 I CB 0.101 38.150 38.000 0.081 0.000 1.079 117 I HN 0.131 nan 8.210 nan 0.000 0.425 118 I N 0.615 121.173 120.570 -0.020 0.000 2.315 118 I HA -0.285 3.885 4.170 0.000 0.000 0.248 118 I C 2.066 178.101 176.117 -0.137 0.000 1.117 118 I CA 1.546 62.823 61.300 -0.039 0.000 1.404 118 I CB -0.371 37.604 38.000 -0.042 0.000 1.071 118 I HN 0.333 nan 8.210 nan 0.000 0.419 119 D N 0.510 120.835 120.400 -0.126 0.000 2.084 119 D HA -0.153 4.487 4.640 0.000 0.000 0.199 119 D C 2.075 178.264 176.300 -0.186 0.000 0.981 119 D CA 2.014 55.935 54.000 -0.132 0.000 0.841 119 D CB 0.052 40.794 40.800 -0.096 0.000 0.997 119 D HN 0.178 nan 8.370 nan 0.000 0.454 120 V N -1.650 118.149 119.914 -0.191 0.000 3.052 120 V HA 0.316 4.436 4.120 0.000 0.000 0.254 120 V C 2.227 178.112 176.094 -0.349 0.000 1.100 120 V CA 1.216 63.388 62.300 -0.214 0.000 1.112 120 V CB -0.781 30.955 31.823 -0.146 0.000 0.738 120 V HN 0.208 nan 8.190 nan 0.000 0.469 121 G N 1.586 110.098 108.800 -0.480 0.000 2.529 121 G HA2 -0.215 3.745 3.960 0.000 0.000 0.219 121 G HA3 -0.215 3.745 3.960 0.000 0.000 0.219 121 G C -0.043 173.916 174.900 -1.569 0.000 1.177 121 G CA 1.548 46.072 45.100 -0.960 0.000 0.773 121 G HN 0.618 nan 8.290 nan 0.000 0.573 122 P HA 0.076 nan 4.420 nan 0.000 0.228 122 P C 1.429 178.541 177.300 -0.313 0.000 1.151 122 P CA 1.354 63.912 63.100 -0.904 0.000 0.770 122 P CB -0.019 31.397 31.700 -0.474 0.000 0.786 123 A N -0.862 121.775 122.820 -0.305 0.000 2.278 123 A HA 0.201 4.521 4.320 0.000 0.000 0.212 123 A C 0.911 178.449 177.584 -0.076 0.000 1.213 123 A CA 0.654 52.608 52.037 -0.138 0.000 0.840 123 A CB -0.943 17.979 19.000 -0.130 0.000 0.866 123 A HN 0.295 nan 8.150 nan 0.000 0.489 124 T N -5.023 109.498 114.554 -0.055 0.000 2.901 124 T HA 0.504 4.854 4.350 0.000 0.000 0.293 124 T C 0.448 175.312 174.700 0.273 0.000 1.084 124 T CA -0.030 62.108 62.100 0.063 0.000 1.008 124 T CB 1.825 70.703 68.868 0.016 0.000 1.170 124 T HN 0.172 nan 8.240 nan 0.000 0.509 125 E N 0.523 120.839 120.200 0.194 0.000 2.042 125 E HA 0.219 4.570 4.350 0.000 0.000 0.189 125 E C 0.347 177.028 176.600 0.134 0.000 0.974 125 E CA 0.521 57.027 56.400 0.177 0.000 0.806 125 E CB 0.187 29.957 29.700 0.116 0.000 0.769 125 E HN 0.681 nan 8.360 nan 0.000 0.451 129 C N 2.238 121.621 119.300 0.138 0.000 2.388 129 C HA 0.873 5.333 4.460 0.000 0.000 0.362 129 C C 0.299 175.236 174.990 -0.088 0.000 1.266 129 C CA -0.053 58.930 59.018 -0.057 0.000 2.028 129 C CB 0.664 28.309 27.740 -0.158 0.000 2.440 129 C HN 1.068 nan 8.230 nan 0.000 0.547 130 R N 2.046 122.430 120.500 -0.193 0.000 2.295 130 R HA 0.568 4.908 4.340 0.000 0.000 0.324 130 R C -1.419 174.771 176.300 -0.183 0.000 0.968 130 R CA 0.009 56.062 56.100 -0.079 0.000 0.837 130 R CB 0.147 30.431 30.300 -0.028 0.000 1.133 130 R HN 0.706 nan 8.270 nan 0.000 0.450 131 Y N 1.767 122.121 120.300 0.090 0.000 2.699 131 Y HA 0.494 5.044 4.550 0.000 0.000 0.326 131 Y C 1.452 177.393 175.900 0.068 0.000 1.141 131 Y CA -0.320 57.827 58.100 0.078 0.000 1.246 131 Y CB 1.070 39.583 38.460 0.088 0.000 1.426 131 Y HN 0.682 nan 8.280 nan 0.000 0.559 132 A N 0.092 123.056 122.820 0.240 0.000 1.898 132 A HA -0.151 4.170 4.320 0.000 0.000 0.216 132 A C 1.229 178.893 177.584 0.133 0.000 1.181 132 A CA 1.987 54.110 52.037 0.144 0.000 0.620 132 A CB -0.746 18.322 19.000 0.113 0.000 0.819 132 A HN 0.784 nan 8.150 nan 0.000 0.442 133 D N -1.978 118.512 120.400 0.149 0.000 2.388 133 D HA 0.418 5.058 4.640 0.000 0.000 0.221 133 D C 0.751 177.146 176.300 0.159 0.000 1.133 133 D CA 0.751 54.823 54.000 0.120 0.000 0.831 133 D CB -0.262 40.584 40.800 0.077 0.000 0.962 133 D HN 0.745 nan 8.370 nan 0.000 0.502 134 G N -0.931 107.998 108.800 0.215 0.000 2.298 134 G HA2 0.015 3.975 3.960 0.000 0.000 0.309 134 G HA3 0.015 3.975 3.960 0.000 0.000 0.309 134 G C -1.375 173.737 174.900 0.354 0.000 1.279 134 G CA -0.454 44.799 45.100 0.255 0.000 1.042 134 G HN 0.147 nan 8.290 nan 0.000 0.480 135 V N 1.006 121.160 119.914 0.399 0.000 2.607 135 V HA 0.756 4.877 4.120 0.000 0.000 0.289 135 V C 1.155 177.646 176.094 0.662 0.000 1.053 135 V CA 1.130 63.693 62.300 0.439 0.000 0.996 135 V CB 0.850 32.838 31.823 0.274 0.000 0.995 135 V HN 2.002 nan 8.190 nan 0.000 0.476 136 G N 2.037 111.239 108.800 0.671 0.000 2.600 136 G HA2 0.523 4.483 3.960 0.000 0.000 0.293 136 G HA3 0.523 4.483 3.960 0.000 0.000 0.293 136 G C -1.477 173.666 174.900 0.405 0.000 1.408 136 G CA -0.884 44.584 45.100 0.614 0.000 0.782 136 G HN 0.672 nan 8.290 nan 0.000 0.482 137 H N 0.852 119.915 119.070 -0.012 0.000 2.745 137 H HA 0.330 4.886 4.556 0.000 0.000 0.373 137 H C -1.636 173.747 175.328 0.090 0.000 1.226 137 H CA -0.050 55.827 56.048 -0.285 0.000 1.435 137 H CB 0.548 30.088 29.762 -0.371 0.000 1.461 137 H HN 0.283 nan 8.280 nan 0.000 0.616 138 P HA 0.055 nan 4.420 nan 0.000 0.274 138 P C -0.944 176.441 177.300 0.141 0.000 1.231 138 P CA 0.082 63.264 63.100 0.137 0.000 0.790 138 P CB 0.691 32.510 31.700 0.199 0.000 0.951 139 F N 0.289 120.300 119.950 0.103 0.000 2.483 139 F HA 0.445 4.972 4.527 0.000 0.000 0.329 139 F C 0.378 176.146 175.800 -0.054 0.000 1.064 139 F CA -1.356 56.575 58.000 -0.114 0.000 0.986 139 F CB 0.893 39.710 39.000 -0.305 0.000 1.218 139 F HN 0.381 nan 8.300 nan 0.000 0.484 140 W N 3.588 124.768 121.300 -0.200 0.000 2.587 140 W HA 0.601 5.261 4.660 0.000 0.000 0.324 140 W C -2.485 173.736 176.519 -0.497 0.000 1.040 140 W CA -1.211 56.032 57.345 -0.171 0.000 1.222 140 W CB 1.446 30.865 29.460 -0.069 0.000 1.381 140 W HN 0.322 nan 8.180 nan 0.000 0.483 141 F N 4.019 123.523 119.950 -0.743 0.000 2.493 141 F HA 0.224 4.751 4.527 0.000 0.000 0.329 141 F C 0.851 176.008 175.800 -1.072 0.000 1.126 141 F CA -0.674 56.908 58.000 -0.697 0.000 0.937 141 F CB 1.877 40.726 39.000 -0.251 0.000 1.146 141 F HN 0.219 nan 8.300 nan 0.000 0.442 142 S N 2.412 117.764 115.700 -0.579 0.000 2.579 142 S HA 0.125 4.595 4.470 0.000 0.000 0.275 142 S C 1.671 176.013 174.600 -0.431 0.000 1.345 142 S CA -0.414 57.577 58.200 -0.348 0.000 1.031 142 S CB 0.745 63.968 63.200 0.039 0.000 0.892 142 S HN 0.833 nan 8.310 nan 0.000 0.529 143 R N 1.133 121.212 120.500 -0.702 0.000 2.170 143 R HA -0.119 4.221 4.340 0.000 0.000 0.242 143 R C 1.977 177.861 176.300 -0.693 0.000 1.145 143 R CA 2.169 57.466 56.100 -1.338 0.000 0.984 143 R CB -0.943 28.854 30.300 -0.838 0.000 0.869 143 R HN 0.870 nan 8.270 nan 0.000 0.455 144 T N -2.373 111.999 114.554 -0.303 0.000 3.113 144 T HA -0.033 4.318 4.350 0.000 0.000 0.263 144 T C 1.482 176.154 174.700 -0.046 0.000 1.143 144 T CA 0.807 62.834 62.100 -0.122 0.000 1.090 144 T CB 0.180 69.024 68.868 -0.040 0.000 0.922 144 T HN 0.207 nan 8.240 nan 0.000 0.521 145 V N -3.591 116.294 119.914 -0.048 0.000 3.528 145 V HA 0.411 4.531 4.120 0.000 0.000 0.294 145 V C 1.721 177.885 176.094 0.117 0.000 1.404 145 V CA -0.420 61.882 62.300 0.003 0.000 1.065 145 V CB -1.176 30.572 31.823 -0.124 0.000 0.904 145 V HN 0.141 nan 8.190 nan 0.000 0.435 146 F N 3.298 123.180 119.950 -0.112 0.000 2.120 146 F HA 0.061 4.588 4.527 0.000 0.000 0.300 146 F C 2.591 178.332 175.800 -0.098 0.000 1.095 146 F CA 1.501 59.429 58.000 -0.121 0.000 1.249 146 F CB -1.464 37.483 39.000 -0.089 0.000 0.995 146 F HN 0.335 nan 8.300 nan 0.000 0.480 147 G N 0.300 109.187 108.800 0.144 0.000 2.553 147 G HA2 -0.297 3.663 3.960 0.000 0.000 0.218 147 G HA3 -0.297 3.663 3.960 0.000 0.000 0.218 147 G C 1.475 176.392 174.900 0.028 0.000 1.195 147 G CA 1.151 46.290 45.100 0.065 0.000 0.779 147 G HN 0.525 nan 8.290 nan 0.000 0.577 148 E N 0.373 120.590 120.200 0.027 0.000 2.285 148 E HA 0.083 4.433 4.350 0.000 0.000 0.194 148 E C 2.474 179.048 176.600 -0.044 0.000 0.997 148 E CA 0.197 56.605 56.400 0.012 0.000 0.845 148 E CB -0.320 29.416 29.700 0.060 0.000 0.782 148 E HN 0.450 nan 8.360 nan 0.000 0.491 149 L N 1.233 122.392 121.223 -0.108 0.000 2.046 149 L HA -0.148 4.192 4.340 0.000 0.000 0.208 149 L C 2.722 179.507 176.870 -0.141 0.000 1.077 149 L CA 1.233 55.954 54.840 -0.199 0.000 0.747 149 L CB -0.479 41.373 42.059 -0.345 0.000 0.896 149 L HN 0.230 nan 8.230 nan 0.000 0.432 150 A N -0.371 122.386 122.820 -0.106 0.000 2.067 150 A HA -0.158 4.163 4.320 0.000 0.000 0.219 150 A C 2.327 179.883 177.584 -0.048 0.000 1.158 150 A CA 1.169 53.156 52.037 -0.083 0.000 0.661 150 A CB -0.404 18.561 19.000 -0.060 0.000 0.801 150 A HN 0.330 nan 8.150 nan 0.000 0.452 151 R N -0.928 119.555 120.500 -0.028 0.000 2.240 151 R HA 0.212 4.552 4.340 0.000 0.000 0.203 151 R C -0.122 176.186 176.300 0.013 0.000 1.011 151 R CA -0.211 55.889 56.100 -0.002 0.000 1.007 151 R CB -0.253 30.054 30.300 0.011 0.000 0.911 151 R HN 0.428 nan 8.270 nan 0.000 0.468 152 L N 0.581 121.803 121.223 -0.001 0.000 2.483 152 L HA -0.094 4.247 4.340 0.000 0.000 0.276 152 L C 1.935 178.835 176.870 0.051 0.000 1.213 152 L CA 0.187 55.044 54.840 0.028 0.000 0.843 152 L CB 0.320 42.380 42.059 0.001 0.000 1.107 152 L HN 0.194 nan 8.230 nan 0.000 0.487 153 H N 1.406 120.473 119.070 -0.005 0.000 2.462 153 H HA 0.051 4.607 4.556 0.000 0.000 0.292 153 H C 0.458 175.781 175.328 -0.010 0.000 1.049 153 H CA 0.811 56.855 56.048 -0.006 0.000 1.334 153 H CB 0.680 30.443 29.762 0.002 0.000 1.404 153 H HN 0.711 nan 8.280 nan 0.000 0.544 154 G N -0.728 108.065 108.800 -0.012 0.000 2.623 154 G HA2 0.076 4.036 3.960 0.000 0.000 0.290 154 G HA3 0.076 4.036 3.960 0.000 0.000 0.290 154 G C -0.633 174.264 174.900 -0.005 0.000 1.437 154 G CA -0.360 44.707 45.100 -0.055 0.000 0.798 154 G HN 0.035 nan 8.290 nan 0.000 0.488 155 D N -0.332 120.058 120.400 -0.017 0.000 2.309 155 D HA -0.049 4.591 4.640 0.000 0.000 0.212 155 D C 2.079 178.421 176.300 0.070 0.000 0.968 155 D CA 0.833 54.838 54.000 0.009 0.000 0.882 155 D CB 0.320 41.112 40.800 -0.014 0.000 0.918 155 D HN 0.446 nan 8.370 nan 0.000 0.503 156 K N -0.017 120.427 120.400 0.073 0.000 2.155 156 K HA 0.017 4.337 4.320 0.000 0.000 0.203 156 K C 2.095 178.803 176.600 0.180 0.000 1.052 156 K CA 0.885 57.240 56.287 0.113 0.000 0.948 156 K CB -0.124 32.421 32.500 0.075 0.000 0.728 156 K HN 0.063 nan 8.250 nan 0.000 0.448 157 G N 0.911 109.797 108.800 0.144 0.000 2.527 157 G HA2 -0.186 3.774 3.960 0.000 0.000 0.219 157 G HA3 -0.186 3.774 3.960 0.000 0.000 0.219 157 G C 1.391 176.393 174.900 0.170 0.000 1.117 157 G CA 0.415 45.605 45.100 0.151 0.000 0.759 157 G HN 0.077 nan 8.290 nan 0.000 0.556 158 V N -0.295 119.739 119.914 0.199 0.000 2.469 158 V HA -0.183 3.938 4.120 0.000 0.000 0.251 158 V C 2.271 178.557 176.094 0.320 0.000 1.064 158 V CA 1.559 63.990 62.300 0.218 0.000 1.066 158 V CB -0.496 31.517 31.823 0.316 0.000 0.667 158 V HN 0.680 nan 8.190 nan 0.000 0.461 159 W N 1.038 122.458 121.300 0.201 0.000 2.353 159 W HA -0.204 4.456 4.660 0.000 0.000 0.319 159 W C 2.535 179.190 176.519 0.226 0.000 1.207 159 W CA 1.942 59.427 57.345 0.235 0.000 1.291 159 W CB -0.180 29.430 29.460 0.249 0.000 1.159 159 W HN 0.185 nan 8.180 nan 0.000 0.478 160 K N 0.347 120.933 120.400 0.310 0.000 2.113 160 K HA -0.243 4.077 4.320 0.000 0.000 0.208 160 K C 2.143 178.793 176.600 0.084 0.000 1.047 160 K CA 1.645 58.033 56.287 0.169 0.000 0.928 160 K CB -0.702 31.896 32.500 0.163 0.000 0.716 160 K HN 0.219 nan 8.250 nan 0.000 0.446 161 L N 0.620 121.888 121.223 0.076 0.000 2.046 161 L HA -0.186 4.154 4.340 0.000 0.000 0.208 161 L C 2.005 178.874 176.870 -0.003 0.000 1.077 161 L CA 1.028 55.902 54.840 0.056 0.000 0.747 161 L CB -0.044 42.036 42.059 0.034 0.000 0.896 161 L HN -0.025 nan 8.230 nan 0.000 0.432 162 V N -1.113 118.711 119.914 -0.149 0.000 2.970 162 V HA -0.253 3.868 4.120 0.000 0.000 0.260 162 V C 1.450 177.220 176.094 -0.541 0.000 1.100 162 V CA 1.629 63.680 62.300 -0.416 0.000 1.122 162 V CB -0.764 30.590 31.823 -0.782 0.000 0.721 162 V HN 0.553 nan 8.190 nan 0.000 0.483 163 H N -1.171 117.746 119.070 -0.255 0.000 2.652 163 H HA 0.238 4.794 4.556 0.000 0.000 0.274 163 H C 1.384 176.648 175.328 -0.107 0.000 1.021 163 H CA 0.390 56.302 56.048 -0.226 0.000 1.187 163 H CB 0.413 29.993 29.762 -0.303 0.000 1.505 163 H HN 0.469 nan 8.280 nan 0.000 0.530 164 S N -0.255 115.460 115.700 0.025 0.000 2.585 164 S HA 0.125 4.595 4.470 0.000 0.000 0.273 164 S C 1.804 176.401 174.600 -0.005 0.000 1.339 164 S CA -0.156 58.056 58.200 0.021 0.000 1.028 164 S CB 1.564 64.783 63.200 0.032 0.000 0.906 164 S HN 0.350 nan 8.310 nan 0.000 0.528 165 G N 1.380 110.167 108.800 -0.022 0.000 2.598 165 G HA2 -0.130 3.830 3.960 0.000 0.000 0.215 165 G HA3 -0.130 3.830 3.960 0.000 0.000 0.215 165 G C 1.343 176.195 174.900 -0.080 0.000 1.131 165 G CA 0.437 45.514 45.100 -0.038 0.000 0.785 165 G HN 0.844 nan 8.290 nan 0.000 0.539 166 R N 0.252 120.669 120.500 -0.138 0.000 2.200 166 R HA -0.094 4.246 4.340 0.000 0.000 0.234 166 R C 0.246 176.239 176.300 -0.512 0.000 1.127 166 R CA 0.896 56.800 56.100 -0.326 0.000 0.989 166 R CB -0.330 29.733 30.300 -0.394 0.000 0.869 166 R HN 0.389 nan 8.270 nan 0.000 0.459 167 H N -0.257 118.800 119.070 -0.022 0.000 2.637 167 H HA 0.293 4.849 4.556 0.000 0.000 0.363 167 H C -2.334 172.973 175.328 -0.034 0.000 1.131 167 H CA -2.691 53.345 56.048 -0.020 0.000 1.183 167 H CB 1.767 31.522 29.762 -0.012 0.000 1.637 167 H HN 0.054 nan 8.280 nan 0.000 0.531 168 P HA 0.053 nan 4.420 nan 0.000 0.263 168 P C -0.098 177.212 177.300 0.016 0.000 1.601 168 P CA -0.230 62.891 63.100 0.034 0.000 1.161 168 P CB -0.128 31.590 31.700 0.029 0.000 1.730 169 V N 5.505 125.405 119.914 -0.023 0.000 2.488 169 V HA 0.202 4.322 4.120 0.000 0.000 0.277 169 V C 1.026 177.069 176.094 -0.085 0.000 1.046 169 V CA -0.225 62.023 62.300 -0.087 0.000 0.986 169 V CB 0.460 32.182 31.823 -0.169 0.000 0.989 169 V HN 0.387 nan 8.190 nan 0.000 0.475 170 R N 3.531 123.983 120.500 -0.081 0.000 2.643 170 R HA 0.642 4.982 4.340 0.000 0.000 0.272 170 R C -0.421 175.828 176.300 -0.085 0.000 0.995 170 R CA -0.682 55.376 56.100 -0.069 0.000 1.032 170 R CB 1.426 31.695 30.300 -0.052 0.000 1.126 170 R HN 0.709 nan 8.270 nan 0.000 0.505 171 E N 1.255 121.412 120.200 -0.071 0.000 2.210 171 E HA 0.282 4.633 4.350 0.000 0.000 0.266 171 E C -0.911 175.649 176.600 -0.067 0.000 0.883 171 E CA -0.977 55.381 56.400 -0.069 0.000 0.761 171 E CB 2.384 32.048 29.700 -0.060 0.000 1.156 171 E HN 0.083 nan 8.360 nan 0.000 0.412 172 L N 2.498 123.677 121.223 -0.072 0.000 2.264 172 L HA 0.442 4.782 4.340 0.000 0.000 0.289 172 L C -0.505 176.295 176.870 -0.117 0.000 1.044 172 L CA -0.228 54.563 54.840 -0.082 0.000 0.807 172 L CB 1.001 43.018 42.059 -0.070 0.000 1.192 172 L HN 0.651 nan 8.230 nan 0.000 0.425 173 A N 5.512 128.274 122.820 -0.098 0.000 2.451 173 A HA 0.556 4.876 4.320 0.000 0.000 0.266 173 A C -0.588 176.915 177.584 -0.135 0.000 1.119 173 A CA -0.252 51.720 52.037 -0.109 0.000 0.786 173 A CB -0.068 18.896 19.000 -0.060 0.000 1.061 173 A HN 0.540 nan 8.150 nan 0.000 0.503 174 V N 3.897 123.674 119.914 -0.229 0.000 2.540 174 V HA 0.235 4.355 4.120 0.000 0.000 0.302 174 V C -0.504 175.564 176.094 -0.043 0.000 1.035 174 V CA -0.975 61.211 62.300 -0.190 0.000 0.873 174 V CB 1.902 33.503 31.823 -0.369 0.000 0.992 174 V HN 0.868 nan 8.190 nan 0.000 0.428 175 D N 3.595 124.020 120.400 0.042 0.000 2.383 175 D HA 0.550 5.190 4.640 0.000 0.000 0.252 175 D C 0.569 176.970 176.300 0.168 0.000 1.166 175 D CA 1.491 55.546 54.000 0.091 0.000 0.879 175 D CB 1.565 42.400 40.800 0.059 0.000 1.164 175 D HN 1.015 nan 8.370 nan 0.000 0.462 176 G N 1.117 110.029 108.800 0.186 0.000 2.343 176 G HA2 -0.086 3.874 3.960 0.000 0.000 0.562 176 G HA3 -0.086 3.874 3.960 0.000 0.000 0.562 176 G C -0.867 174.145 174.900 0.188 0.000 1.269 176 G CA -0.849 44.353 45.100 0.171 0.000 1.011 176 G HN 0.611 nan 8.290 nan 0.000 0.498 177 C N 0.317 119.640 119.300 0.040 0.000 2.366 177 C HA 0.726 5.186 4.460 0.000 0.000 0.345 177 C C 1.358 176.104 174.990 -0.406 0.000 1.209 177 C CA -0.013 58.962 59.018 -0.071 0.000 2.050 177 C CB 0.507 28.221 27.740 -0.044 0.000 2.359 177 C HN 1.573 nan 8.230 nan 0.000 0.527 178 V N 1.559 121.165 119.914 -0.514 0.000 2.720 178 V HA 0.156 4.276 4.120 0.000 0.000 0.307 178 V C -2.408 173.441 176.094 -0.408 0.000 1.071 178 V CA -0.814 61.042 62.300 -0.740 0.000 1.199 178 V CB -0.675 31.021 31.823 -0.210 0.000 0.900 178 V HN 0.822 nan 8.190 nan 0.000 0.494 179 P HA 0.204 nan 4.420 nan 0.000 0.260 179 P C -0.305 176.918 177.300 -0.129 0.000 1.185 179 P CA -0.062 62.931 63.100 -0.179 0.000 0.763 179 P CB 0.238 31.868 31.700 -0.117 0.000 0.776 180 L N 4.180 125.337 121.223 -0.109 0.000 2.499 180 L HA 0.020 4.360 4.340 0.000 0.000 0.273 180 L C 0.908 177.718 176.870 -0.099 0.000 1.195 180 L CA 0.687 55.474 54.840 -0.089 0.000 0.882 180 L CB -0.267 41.753 42.059 -0.065 0.000 1.133 180 L HN 0.318 nan 8.230 nan 0.000 0.483 181 D N 2.125 122.463 120.400 -0.103 0.000 2.487 181 D HA 0.061 4.701 4.640 0.000 0.000 0.243 181 D C -0.379 175.865 176.300 -0.094 0.000 1.154 181 D CA 0.232 54.165 54.000 -0.112 0.000 0.876 181 D CB 0.838 41.568 40.800 -0.116 0.000 1.161 181 D HN 0.113 nan 8.370 nan 0.000 0.478 182 V N 4.313 124.166 119.914 -0.102 0.000 2.218 182 V HA 0.122 4.242 4.120 0.000 0.000 0.261 182 V C 0.596 176.609 176.094 -0.135 0.000 1.142 182 V CA -0.256 61.993 62.300 -0.085 0.000 0.965 182 V CB 0.847 32.636 31.823 -0.057 0.000 1.190 182 V HN 0.445 nan 8.190 nan 0.000 0.478 183 D N 1.303 121.622 120.400 -0.136 0.000 2.431 183 D HA 0.081 4.721 4.640 0.000 0.000 0.227 183 D C 1.297 177.463 176.300 -0.224 0.000 1.030 183 D CA 0.810 54.707 54.000 -0.171 0.000 0.897 183 D CB 1.158 41.881 40.800 -0.129 0.000 1.058 183 D HN 0.641 nan 8.370 nan 0.000 0.500 184 T N -3.489 110.962 114.554 -0.171 0.000 2.949 184 T HA 0.247 4.597 4.350 0.000 0.000 0.287 184 T C 0.807 175.420 174.700 -0.145 0.000 1.034 184 T CA -0.771 61.224 62.100 -0.176 0.000 1.018 184 T CB 1.095 69.939 68.868 -0.041 0.000 1.135 184 T HN 0.005 nan 8.240 nan 0.000 0.532 185 W N -0.038 121.291 121.300 0.047 0.000 2.374 185 W HA 0.026 4.686 4.660 0.000 0.000 0.288 185 W C 2.157 178.750 176.519 0.124 0.000 1.218 185 W CA 0.917 58.323 57.345 0.102 0.000 1.245 185 W CB -0.231 29.272 29.460 0.071 0.000 1.126 185 W HN 0.858 nan 8.180 nan 0.000 0.545 186 D N 0.235 120.793 120.400 0.263 0.000 2.144 186 D HA -0.195 4.446 4.640 0.000 0.000 0.199 186 D C 1.541 177.911 176.300 0.117 0.000 0.984 186 D CA 1.632 55.728 54.000 0.159 0.000 0.834 186 D CB -0.161 40.699 40.800 0.100 0.000 0.955 186 D HN -0.059 nan 8.370 nan 0.000 0.465 187 D N -1.048 119.409 120.400 0.095 0.000 2.178 187 D HA -0.159 4.482 4.640 0.000 0.000 0.202 187 D C 1.607 177.969 176.300 0.104 0.000 0.974 187 D CA 0.638 54.672 54.000 0.056 0.000 0.841 187 D CB -0.377 40.426 40.800 0.005 0.000 0.953 187 D HN 0.362 nan 8.370 nan 0.000 0.478 188 Y N 1.787 122.112 120.300 0.040 0.000 2.220 188 Y HA -0.066 4.484 4.550 0.000 0.000 0.291 188 Y C 2.358 178.333 175.900 0.125 0.000 1.129 188 Y CA 1.256 59.408 58.100 0.087 0.000 1.161 188 Y CB -0.110 38.443 38.460 0.154 0.000 0.997 188 Y HN -0.236 nan 8.280 nan 0.000 0.522 189 R N 0.464 121.003 120.500 0.065 0.000 2.112 189 R HA -0.239 4.101 4.340 0.000 0.000 0.242 189 R C 2.322 178.580 176.300 -0.070 0.000 1.137 189 R CA 2.339 58.420 56.100 -0.032 0.000 0.944 189 R CB -0.243 30.095 30.300 0.064 0.000 0.857 189 R HN 0.369 nan 8.270 nan 0.000 0.435 190 R N 0.112 120.602 120.500 -0.018 0.000 2.115 190 R HA -0.126 4.214 4.340 0.000 0.000 0.230 190 R C 2.363 178.648 176.300 -0.026 0.000 1.111 190 R CA 1.062 57.152 56.100 -0.016 0.000 0.976 190 R CB -0.391 29.909 30.300 0.000 0.000 0.870 190 R HN 0.225 nan 8.270 nan 0.000 0.445 191 L N 1.172 122.373 121.223 -0.037 0.000 2.046 191 L HA -0.118 4.222 4.340 0.000 0.000 0.208 191 L C 1.860 178.749 176.870 0.032 0.000 1.077 191 L CA 1.624 56.460 54.840 -0.007 0.000 0.747 191 L CB -0.281 41.775 42.059 -0.004 0.000 0.896 191 L HN 0.098 nan 8.230 nan 0.000 0.432 192 L N -0.670 120.497 121.223 -0.093 0.000 2.353 192 L HA -0.173 4.167 4.340 0.000 0.000 0.220 192 L C 2.115 178.954 176.870 -0.052 0.000 1.133 192 L CA 1.152 55.935 54.840 -0.095 0.000 0.798 192 L CB -0.501 41.419 42.059 -0.231 0.000 0.922 192 L HN 0.419 nan 8.230 nan 0.000 0.445 193 E N -0.832 119.348 120.200 -0.033 0.000 2.389 193 E HA 0.012 4.362 4.350 0.000 0.000 0.199 193 E C 1.257 177.857 176.600 0.001 0.000 0.978 193 E CA 0.266 56.653 56.400 -0.021 0.000 0.912 193 E CB 0.307 29.995 29.700 -0.021 0.000 0.907 193 E HN 0.449 nan 8.360 nan 0.000 0.494 194 S N 0.000 115.712 115.700 0.020 0.000 2.498 194 S HA 0.000 4.470 4.470 0.000 0.000 0.327 194 S CA 0.000 58.219 58.200 0.032 0.000 1.107 194 S CB 0.000 63.225 63.200 0.042 0.000 0.593 194 S HN 0.000 nan 8.310 nan 0.000 0.517