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 2a8j_1_A DATA FIRST_RESID 41 DATA SEQUENCE GGFVLVHAGA GYHSESKAKE YKHVCKRACQ KAIEKLQAGA LATDAVTAAL DATA SEQUENCE VELEDSPFTN AGMGSNLNLL GEIECDASIM DGKSLNFGAV GALSGIKNPV DATA SEQUENCE SVANRLLCEG QKGKLXXGRI PPCFLVGEGA YRWAVDHGIP SCPXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXTVGAVVV DATA SEQUENCE DHEGNVAAAV SSGGLALKHP GRVGQAALYG CGCWAENTGA HNPYSTAVST DATA SEQUENCE SGCGEHLVRT ILARECSHAL QAEDAHQALL ETMQNKFISS PFLASEDGVL DATA SEQUENCE GGVIVLRSCX XXXXXXXXXX XXXLLVEFLW SHTTESMCVG YMSAQDGKAK DATA SEQUENCE THISRLPPGA VAGQSVAIEG GVCRLE 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 41 G HA2 0.000 nan 3.960 nan 0.000 0.244 41 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 41 G C 0.000 175.005 174.900 0.175 0.000 0.946 41 G CA 0.000 45.185 45.100 0.142 0.000 0.502 42 G N -1.501 107.402 108.800 0.171 0.000 2.307 42 G HA2 0.550 4.511 3.960 0.002 0.000 0.348 42 G HA3 0.550 4.511 3.960 0.002 0.000 0.348 42 G C -1.703 173.329 174.900 0.219 0.000 1.603 42 G CA -0.142 45.060 45.100 0.170 0.000 0.961 42 G HN 1.758 nan 8.290 nan 0.000 0.686 43 F N 1.299 121.277 119.950 0.046 0.000 2.599 43 F HA 0.861 5.389 4.527 0.002 0.000 0.311 43 F C -0.860 174.953 175.800 0.022 0.000 1.076 43 F CA -0.978 57.040 58.000 0.031 0.000 0.937 43 F CB 2.441 41.465 39.000 0.040 0.000 1.282 43 F HN 0.829 nan 8.300 nan 0.000 0.460 44 V N 6.298 125.647 119.914 -0.941 0.000 2.851 44 V HA 0.746 4.867 4.120 0.002 0.000 0.307 44 V C -2.350 173.311 176.094 -0.722 0.000 1.129 44 V CA -0.602 61.362 62.300 -0.560 0.000 0.932 44 V CB 1.925 33.569 31.823 -0.299 0.000 1.024 44 V HN 0.841 nan 8.190 nan 0.000 0.426 45 L N 7.721 128.799 121.223 -0.241 0.000 2.410 45 L HA 0.946 5.287 4.340 0.002 0.000 0.270 45 L C -0.749 176.132 176.870 0.019 0.000 0.983 45 L CA -0.185 54.631 54.840 -0.039 0.000 0.822 45 L CB 1.969 44.168 42.059 0.233 0.000 1.285 45 L HN 0.821 nan 8.230 nan 0.000 0.409 46 V N 1.316 121.237 119.914 0.011 0.000 3.141 46 V HA 0.892 5.014 4.120 0.002 0.000 0.312 46 V C -1.286 174.828 176.094 0.033 0.000 1.157 46 V CA -0.387 61.901 62.300 -0.021 0.000 1.041 46 V CB 1.887 33.655 31.823 -0.091 0.000 1.071 46 V HN 1.181 nan 8.190 nan 0.000 0.441 47 H N 0.335 119.385 119.070 -0.033 0.000 3.012 47 H HA 0.979 5.536 4.556 0.002 0.000 0.367 47 H C -0.808 174.468 175.328 -0.087 0.000 1.211 47 H CA -0.204 55.804 56.048 -0.068 0.000 1.139 47 H CB 1.679 31.417 29.762 -0.039 0.000 1.838 47 H HN 1.551 nan 8.280 nan 0.000 0.550 48 A N 0.509 123.339 122.820 0.016 0.000 2.612 48 A HA 0.603 4.924 4.320 0.002 0.000 0.293 48 A C 0.793 178.129 177.584 -0.412 0.000 1.075 48 A CA -0.530 51.439 52.037 -0.114 0.000 0.680 48 A CB 0.626 19.575 19.000 -0.085 0.000 1.279 48 A HN 2.054 nan 8.150 nan 0.000 0.411 49 G N -0.351 108.138 108.800 -0.520 0.000 2.296 49 G HA2 0.158 4.119 3.960 0.002 0.000 0.282 49 G HA3 0.158 4.119 3.960 0.002 0.000 0.282 49 G C 0.782 175.453 174.900 -0.381 0.000 1.014 49 G CA 0.917 45.571 45.100 -0.744 0.000 0.812 49 G HN 2.372 nan 8.290 nan 0.000 0.508 50 A N -0.775 121.921 122.820 -0.206 0.000 2.540 50 A HA 0.722 5.043 4.320 0.002 0.000 0.239 50 A C 1.383 178.932 177.584 -0.057 0.000 1.061 50 A CA 1.696 53.640 52.037 -0.155 0.000 0.758 50 A CB 0.448 19.370 19.000 -0.130 0.000 0.991 50 A HN 2.423 nan 8.150 nan 0.000 0.502 51 G N 0.559 109.355 108.800 -0.007 0.000 2.384 51 G HA2 0.237 4.199 3.960 0.002 0.000 0.150 51 G HA3 0.237 4.199 3.960 0.002 0.000 0.150 51 G C -1.109 173.955 174.900 0.273 0.000 1.269 51 G CA -0.661 44.520 45.100 0.134 0.000 1.094 51 G HN 0.618 nan 8.290 nan 0.000 0.467 52 Y N 1.713 122.033 120.300 0.035 0.000 2.359 52 Y HA 0.510 5.061 4.550 0.002 0.000 0.330 52 Y C 0.937 176.882 175.900 0.073 0.000 1.143 52 Y CA -0.404 57.734 58.100 0.063 0.000 1.318 52 Y CB 0.692 39.188 38.460 0.060 0.000 1.234 52 Y HN 0.635 nan 8.280 nan 0.000 0.522 53 H N 1.634 120.701 119.070 -0.005 0.000 3.026 53 H HA 0.152 4.709 4.556 0.002 0.000 0.289 53 H C -0.305 175.047 175.328 0.039 0.000 1.022 53 H CA 0.220 56.265 56.048 -0.006 0.000 1.477 53 H CB 0.397 30.121 29.762 -0.063 0.000 1.510 53 H HN 0.441 nan 8.280 nan 0.000 0.535 54 S N 3.928 119.391 115.700 -0.396 0.000 2.420 54 S HA 0.073 4.544 4.470 0.002 0.000 0.313 54 S C 0.454 174.780 174.600 -0.458 0.000 1.079 54 S CA -0.788 57.242 58.200 -0.284 0.000 1.104 54 S CB 0.081 63.229 63.200 -0.087 0.000 0.969 54 S HN 0.877 nan 8.310 nan 0.000 0.471 55 E N 3.454 123.461 120.200 -0.322 0.000 2.441 55 E HA 0.096 4.448 4.350 0.002 0.000 0.210 55 E C 0.746 177.270 176.600 -0.126 0.000 1.306 55 E CA 0.241 56.531 56.400 -0.182 0.000 1.307 55 E CB -0.257 29.429 29.700 -0.024 0.000 1.297 55 E HN 0.593 nan 8.360 nan 0.000 0.440 56 S N -0.076 115.524 115.700 -0.166 0.000 4.074 56 S HA 0.035 4.506 4.470 0.002 0.000 0.220 56 S C 1.472 175.921 174.600 -0.253 0.000 1.164 56 S CA -0.483 57.619 58.200 -0.164 0.000 1.020 56 S CB -0.321 62.802 63.200 -0.127 0.000 1.299 56 S HN 0.112 nan 8.310 nan 0.000 0.509 57 K N 2.212 122.442 120.400 -0.284 0.000 2.362 57 K HA 0.245 4.566 4.320 0.002 0.000 0.200 57 K C 2.253 178.589 176.600 -0.441 0.000 1.046 57 K CA 0.907 56.902 56.287 -0.487 0.000 0.952 57 K CB -0.396 31.853 32.500 -0.419 0.000 0.753 57 K HN 0.520 nan 8.250 nan 0.000 0.466 58 A N 2.165 124.877 122.820 -0.180 0.000 1.892 58 A HA -0.287 4.035 4.320 0.002 0.000 0.218 58 A C 2.099 179.646 177.584 -0.060 0.000 1.188 58 A CA 2.043 54.067 52.037 -0.022 0.000 0.631 58 A CB -0.400 18.573 19.000 -0.045 0.000 0.822 58 A HN 0.151 nan 8.150 nan 0.000 0.447 59 K N -0.190 120.126 120.400 -0.140 0.000 2.063 59 K HA -0.154 4.167 4.320 0.002 0.000 0.208 59 K C 1.910 178.419 176.600 -0.152 0.000 1.048 59 K CA 1.773 57.986 56.287 -0.123 0.000 0.928 59 K CB -0.153 32.259 32.500 -0.146 0.000 0.713 59 K HN 0.477 nan 8.250 nan 0.000 0.442 60 E N -0.456 119.540 120.200 -0.340 0.000 2.051 60 E HA -0.187 4.164 4.350 0.002 0.000 0.192 60 E C 2.139 178.646 176.600 -0.155 0.000 0.991 60 E CA 1.265 57.430 56.400 -0.390 0.000 0.799 60 E CB -0.477 28.627 29.700 -0.993 0.000 0.748 60 E HN 0.386 nan 8.360 nan 0.000 0.449 61 Y N 1.810 122.056 120.300 -0.090 0.000 2.128 61 Y HA -0.163 4.388 4.550 0.002 0.000 0.284 61 Y C 2.343 178.227 175.900 -0.026 0.000 1.154 61 Y CA 0.981 59.060 58.100 -0.036 0.000 1.149 61 Y CB -0.447 37.982 38.460 -0.052 0.000 0.976 61 Y HN -0.020 nan 8.280 nan 0.000 0.505 62 K N -0.748 119.729 120.400 0.128 0.000 2.063 62 K HA -0.278 4.043 4.320 0.002 0.000 0.208 62 K C 1.948 178.580 176.600 0.054 0.000 1.048 62 K CA 1.954 58.277 56.287 0.059 0.000 0.928 62 K CB -0.773 31.749 32.500 0.037 0.000 0.713 62 K HN 0.442 nan 8.250 nan 0.000 0.442 63 H N 1.094 120.152 119.070 -0.021 0.000 2.267 63 H HA -0.104 4.453 4.556 0.002 0.000 0.297 63 H C 1.954 177.279 175.328 -0.005 0.000 1.080 63 H CA 1.945 57.980 56.048 -0.022 0.000 1.278 63 H CB -0.401 29.341 29.762 -0.033 0.000 1.365 63 H HN -0.020 nan 8.280 nan 0.000 0.489 64 V N -0.487 119.404 119.914 -0.040 0.000 2.515 64 V HA -0.203 3.918 4.120 0.002 0.000 0.250 64 V C 2.391 178.434 176.094 -0.085 0.000 1.058 64 V CA 1.924 64.171 62.300 -0.088 0.000 1.064 64 V CB -0.842 31.019 31.823 0.063 0.000 0.675 64 V HN 0.764 nan 8.190 nan 0.000 0.461 65 C N -0.001 119.274 119.300 -0.041 0.000 2.432 65 C HA -0.075 4.386 4.460 0.002 0.000 0.280 65 C C 2.589 177.513 174.990 -0.111 0.000 1.353 65 C CA 1.438 60.417 59.018 -0.066 0.000 1.766 65 C CB -1.029 26.682 27.740 -0.048 0.000 1.924 65 C HN 0.676 nan 8.230 nan 0.000 0.509 66 K N 1.534 121.858 120.400 -0.128 0.000 2.002 66 K HA -0.179 4.143 4.320 0.002 0.000 0.209 66 K C 2.309 178.814 176.600 -0.159 0.000 1.048 66 K CA 1.521 57.721 56.287 -0.146 0.000 0.930 66 K CB -0.276 32.142 32.500 -0.136 0.000 0.714 66 K HN 0.587 nan 8.250 nan 0.000 0.438 67 R N -0.157 120.223 120.500 -0.201 0.000 2.236 67 R HA 0.081 4.422 4.340 0.002 0.000 0.208 67 R C 2.052 178.278 176.300 -0.124 0.000 1.036 67 R CA 0.870 56.869 56.100 -0.168 0.000 1.001 67 R CB -0.257 29.915 30.300 -0.214 0.000 0.896 67 R HN 0.133 nan 8.270 nan 0.000 0.464 68 A N 1.358 124.107 122.820 -0.119 0.000 1.897 68 A HA -0.078 4.243 4.320 0.002 0.000 0.215 68 A C 2.298 179.821 177.584 -0.102 0.000 1.181 68 A CA 1.187 53.167 52.037 -0.096 0.000 0.620 68 A CB -0.722 18.224 19.000 -0.090 0.000 0.821 68 A HN 0.502 nan 8.150 nan 0.000 0.443 69 C N -0.691 118.536 119.300 -0.122 0.000 2.440 69 C HA -0.114 4.347 4.460 0.002 0.000 0.278 69 C C 2.910 177.828 174.990 -0.120 0.000 1.295 69 C CA 1.145 60.078 59.018 -0.142 0.000 1.738 69 C CB -1.371 26.263 27.740 -0.177 0.000 1.987 69 C HN 0.663 nan 8.230 nan 0.000 0.492 70 Q N 0.561 120.297 119.800 -0.106 0.000 2.050 70 Q HA -0.175 4.166 4.340 0.002 0.000 0.202 70 Q C 2.306 178.267 176.000 -0.065 0.000 0.980 70 Q CA 1.219 56.972 55.803 -0.083 0.000 0.840 70 Q CB -0.153 28.537 28.738 -0.079 0.000 0.898 70 Q HN 0.574 nan 8.270 nan 0.000 0.424 71 K N 0.554 120.915 120.400 -0.065 0.000 2.057 71 K HA -0.079 4.242 4.320 0.002 0.000 0.207 71 K C 2.045 178.618 176.600 -0.044 0.000 1.049 71 K CA 1.210 57.468 56.287 -0.048 0.000 0.931 71 K CB -0.493 31.979 32.500 -0.047 0.000 0.714 71 K HN 0.187 nan 8.250 nan 0.000 0.440 72 A N 1.748 124.534 122.820 -0.057 0.000 1.902 72 A HA -0.154 4.167 4.320 0.002 0.000 0.217 72 A C 2.142 179.701 177.584 -0.040 0.000 1.181 72 A CA 1.290 53.297 52.037 -0.051 0.000 0.623 72 A CB -0.410 18.546 19.000 -0.074 0.000 0.818 72 A HN 0.110 nan 8.150 nan 0.000 0.443 73 I N 0.216 120.755 120.570 -0.052 0.000 2.226 73 I HA -0.204 3.967 4.170 0.002 0.000 0.245 73 I C 2.322 178.431 176.117 -0.014 0.000 1.100 73 I CA 1.415 62.695 61.300 -0.033 0.000 1.374 73 I CB -1.710 36.264 38.000 -0.045 0.000 1.057 73 I HN 0.477 nan 8.210 nan 0.000 0.413 74 E N 0.708 120.896 120.200 -0.020 0.000 2.033 74 E HA -0.239 4.112 4.350 0.002 0.000 0.199 74 E C 2.170 178.769 176.600 -0.002 0.000 1.011 74 E CA 1.197 57.590 56.400 -0.012 0.000 0.815 74 E CB -0.090 29.600 29.700 -0.016 0.000 0.755 74 E HN 0.312 nan 8.360 nan 0.000 0.451 75 K N 0.722 121.120 120.400 -0.004 0.000 2.059 75 K HA -0.172 4.149 4.320 0.002 0.000 0.212 75 K C 2.265 178.877 176.600 0.019 0.000 1.050 75 K CA 1.106 57.395 56.287 0.004 0.000 0.927 75 K CB -0.622 31.877 32.500 -0.001 0.000 0.714 75 K HN 0.219 nan 8.250 nan 0.000 0.447 76 L N 0.978 122.216 121.223 0.024 0.000 2.083 76 L HA -0.197 4.144 4.340 0.002 0.000 0.209 76 L C 2.383 179.292 176.870 0.065 0.000 1.083 76 L CA 1.212 56.084 54.840 0.054 0.000 0.752 76 L CB -0.331 41.763 42.059 0.058 0.000 0.899 76 L HN 0.279 nan 8.230 nan 0.000 0.433 77 Q N -0.568 119.254 119.800 0.038 0.000 2.435 77 Q HA -0.002 4.339 4.340 0.002 0.000 0.207 77 Q C 1.680 177.692 176.000 0.020 0.000 0.956 77 Q CA 0.822 56.641 55.803 0.027 0.000 0.917 77 Q CB 0.085 28.831 28.738 0.013 0.000 0.997 77 Q HN 0.472 nan 8.270 nan 0.000 0.497 78 A N 0.054 122.888 122.820 0.023 0.000 2.379 78 A HA 0.413 4.735 4.320 0.002 0.000 0.236 78 A C 1.252 178.854 177.584 0.030 0.000 1.272 78 A CA 0.405 52.453 52.037 0.019 0.000 0.886 78 A CB -0.149 18.858 19.000 0.012 0.000 0.962 78 A HN 0.350 nan 8.150 nan 0.000 0.504 79 G N -1.112 107.718 108.800 0.050 0.000 2.198 79 G HA2 0.044 4.005 3.960 0.002 0.000 0.260 79 G HA3 0.044 4.005 3.960 0.002 0.000 0.260 79 G C 0.478 175.417 174.900 0.065 0.000 1.025 79 G CA 0.501 45.647 45.100 0.076 0.000 0.769 79 G HN 1.576 nan 8.290 nan 0.000 0.507 80 A N -0.632 122.217 122.820 0.048 0.000 2.332 80 A HA 0.757 5.078 4.320 0.002 0.000 0.258 80 A C 0.930 178.531 177.584 0.028 0.000 1.087 80 A CA -0.340 51.716 52.037 0.031 0.000 0.802 80 A CB 0.460 19.472 19.000 0.020 0.000 1.042 80 A HN 0.873 nan 8.150 nan 0.000 0.489 81 L N 0.810 122.043 121.223 0.016 0.000 2.467 81 L HA 0.167 4.508 4.340 0.002 0.000 0.270 81 L C 1.889 178.760 176.870 0.002 0.000 1.205 81 L CA 0.121 54.964 54.840 0.005 0.000 0.828 81 L CB 0.371 42.432 42.059 0.004 0.000 1.101 81 L HN 0.912 nan 8.230 nan 0.000 0.479 82 A N 1.158 123.974 122.820 -0.006 0.000 1.978 82 A HA -0.191 4.130 4.320 0.002 0.000 0.220 82 A C 2.182 179.766 177.584 -0.001 0.000 1.170 82 A CA 2.177 54.213 52.037 -0.002 0.000 0.636 82 A CB -0.941 18.056 19.000 -0.004 0.000 0.810 82 A HN 0.952 nan 8.150 nan 0.000 0.448 83 T N -2.427 112.125 114.554 -0.004 0.000 2.867 83 T HA -0.115 4.236 4.350 0.002 0.000 0.268 83 T C 1.279 175.975 174.700 -0.007 0.000 1.057 83 T CA 1.364 63.460 62.100 -0.007 0.000 1.136 83 T CB -0.345 68.517 68.868 -0.009 0.000 0.874 83 T HN 0.412 nan 8.240 nan 0.000 0.466 84 D N 1.690 122.089 120.400 -0.003 0.000 2.194 84 D HA 0.161 4.802 4.640 0.002 0.000 0.204 84 D C 2.421 178.717 176.300 -0.006 0.000 0.964 84 D CA 1.117 55.116 54.000 -0.002 0.000 0.846 84 D CB -0.345 40.456 40.800 0.003 0.000 0.962 84 D HN 0.564 nan 8.370 nan 0.000 0.490 85 A N 0.833 123.651 122.820 -0.005 0.000 1.873 85 A HA -0.104 4.217 4.320 0.002 0.000 0.215 85 A C 2.390 179.963 177.584 -0.018 0.000 1.186 85 A CA 0.993 53.024 52.037 -0.009 0.000 0.616 85 A CB -0.842 18.156 19.000 -0.003 0.000 0.823 85 A HN 0.159 nan 8.150 nan 0.000 0.442 86 V N -0.168 119.737 119.914 -0.014 0.000 2.515 86 V HA -0.170 3.951 4.120 0.002 0.000 0.250 86 V C 2.546 178.625 176.094 -0.024 0.000 1.058 86 V CA 2.774 65.062 62.300 -0.019 0.000 1.064 86 V CB -0.747 31.072 31.823 -0.007 0.000 0.675 86 V HN 0.634 nan 8.190 nan 0.000 0.461 87 T N 0.339 114.881 114.554 -0.020 0.000 2.821 87 T HA -0.083 4.268 4.350 0.002 0.000 0.267 87 T C 1.954 176.641 174.700 -0.021 0.000 1.046 87 T CA 1.482 63.571 62.100 -0.020 0.000 1.139 87 T CB -0.399 68.461 68.868 -0.014 0.000 0.871 87 T HN 0.634 nan 8.240 nan 0.000 0.454 88 A N 1.227 124.035 122.820 -0.021 0.000 1.969 88 A HA 0.236 4.557 4.320 0.002 0.000 0.218 88 A C 2.580 180.144 177.584 -0.034 0.000 1.169 88 A CA 1.634 53.657 52.037 -0.023 0.000 0.635 88 A CB -0.884 18.104 19.000 -0.022 0.000 0.810 88 A HN 0.492 nan 8.150 nan 0.000 0.445 89 A N -0.444 122.351 122.820 -0.042 0.000 1.898 89 A HA 0.024 4.345 4.320 0.002 0.000 0.216 89 A C 2.033 179.583 177.584 -0.056 0.000 1.181 89 A CA 1.394 53.397 52.037 -0.056 0.000 0.620 89 A CB -0.419 18.542 19.000 -0.066 0.000 0.819 89 A HN 0.376 nan 8.150 nan 0.000 0.442 90 L N -0.224 120.969 121.223 -0.050 0.000 2.093 90 L HA -0.111 4.230 4.340 0.002 0.000 0.208 90 L C 2.643 179.495 176.870 -0.031 0.000 1.085 90 L CA 1.357 56.169 54.840 -0.048 0.000 0.755 90 L CB -1.213 40.822 42.059 -0.041 0.000 0.904 90 L HN 0.249 nan 8.230 nan 0.000 0.435 91 V N -0.022 119.879 119.914 -0.023 0.000 2.287 91 V HA -0.283 3.838 4.120 0.002 0.000 0.248 91 V C 2.619 178.704 176.094 -0.014 0.000 1.053 91 V CA 1.868 64.160 62.300 -0.013 0.000 1.027 91 V CB -0.362 31.455 31.823 -0.010 0.000 0.646 91 V HN 0.374 nan 8.190 nan 0.000 0.447 92 E N 0.119 120.304 120.200 -0.024 0.000 2.110 92 E HA -0.175 4.177 4.350 0.002 0.000 0.193 92 E C 2.013 178.603 176.600 -0.016 0.000 0.988 92 E CA 1.381 57.766 56.400 -0.025 0.000 0.804 92 E CB -0.343 29.331 29.700 -0.044 0.000 0.745 92 E HN 0.567 nan 8.360 nan 0.000 0.458 93 L N 0.238 121.447 121.223 -0.024 0.000 2.093 93 L HA -0.124 4.217 4.340 0.002 0.000 0.208 93 L C 2.357 179.236 176.870 0.015 0.000 1.085 93 L CA 1.410 56.244 54.840 -0.010 0.000 0.755 93 L CB -0.328 41.701 42.059 -0.050 0.000 0.904 93 L HN 0.169 nan 8.230 nan 0.000 0.435 94 E N -0.082 120.120 120.200 0.004 0.000 2.072 94 E HA -0.210 4.141 4.350 0.002 0.000 0.191 94 E C 1.576 178.187 176.600 0.018 0.000 0.985 94 E CA 1.173 57.581 56.400 0.014 0.000 0.801 94 E CB -0.071 29.633 29.700 0.008 0.000 0.750 94 E HN 0.437 nan 8.360 nan 0.000 0.452 95 D N 0.779 121.187 120.400 0.012 0.000 2.309 95 D HA -0.074 4.567 4.640 0.002 0.000 0.212 95 D C 0.793 177.101 176.300 0.014 0.000 0.968 95 D CA 0.500 54.506 54.000 0.009 0.000 0.882 95 D CB -0.195 40.608 40.800 0.006 0.000 0.918 95 D HN -0.050 nan 8.370 nan 0.000 0.503 96 S N 1.642 117.367 115.700 0.041 0.000 2.498 96 S HA 0.064 4.536 4.470 0.002 0.000 0.281 96 S C -1.423 173.181 174.600 0.008 0.000 1.265 96 S CA -1.259 56.984 58.200 0.072 0.000 1.071 96 S CB 1.257 64.550 63.200 0.155 0.000 0.894 96 S HN -0.064 nan 8.310 nan 0.000 0.491 97 P HA -0.051 nan 4.420 nan 0.000 0.228 97 P C 0.559 177.640 177.300 -0.366 0.000 1.151 97 P CA 0.918 63.845 63.100 -0.287 0.000 0.770 97 P CB -0.096 31.343 31.700 -0.436 0.000 0.786 98 F N 0.404 120.343 119.950 -0.019 0.000 2.776 98 F HA 0.070 4.598 4.527 0.002 0.000 0.300 98 F C 1.563 177.401 175.800 0.064 0.000 1.116 98 F CA 0.376 58.347 58.000 -0.049 0.000 1.375 98 F CB -0.856 38.022 39.000 -0.204 0.000 1.109 98 F HN -0.131 nan 8.300 nan 0.000 0.585 99 T N -2.155 112.542 114.554 0.239 0.000 2.875 99 T HA 0.137 4.488 4.350 0.002 0.000 0.284 99 T C 0.183 174.968 174.700 0.142 0.000 0.995 99 T CA -0.843 61.407 62.100 0.250 0.000 1.060 99 T CB 1.186 70.172 68.868 0.197 0.000 0.967 99 T HN 0.235 nan 8.240 nan 0.000 0.476 100 N N 1.982 120.764 118.700 0.136 0.000 3.050 100 N HA 0.403 5.145 4.740 0.002 0.000 0.289 100 N C -0.608 174.941 175.510 0.066 0.000 1.209 100 N CA -0.444 52.658 53.050 0.087 0.000 1.154 100 N CB -0.501 38.036 38.487 0.084 0.000 1.444 100 N HN 0.899 nan 8.380 nan 0.000 0.529 101 A N 1.243 124.095 122.820 0.054 0.000 2.585 101 A HA 0.541 4.862 4.320 0.002 0.000 0.299 101 A C 0.471 178.074 177.584 0.031 0.000 1.047 101 A CA -0.199 51.862 52.037 0.041 0.000 0.723 101 A CB 0.508 19.530 19.000 0.036 0.000 1.275 101 A HN 0.704 nan 8.150 nan 0.000 0.408 102 G N 1.238 110.054 108.800 0.027 0.000 2.614 102 G HA2 -0.175 3.787 3.960 0.002 0.000 0.303 102 G HA3 -0.175 3.787 3.960 0.002 0.000 0.303 102 G C 0.592 175.500 174.900 0.013 0.000 1.270 102 G CA 0.674 45.787 45.100 0.022 0.000 0.988 102 G HN 1.506 nan 8.290 nan 0.000 0.551 103 M N 1.892 121.494 119.600 0.004 0.000 2.238 103 M HA 0.355 4.836 4.480 0.002 0.000 0.350 103 M C 1.522 177.808 176.300 -0.023 0.000 1.321 103 M CA 1.755 57.048 55.300 -0.013 0.000 1.097 103 M CB 0.331 32.917 32.600 -0.022 0.000 1.713 103 M HN 2.203 nan 8.290 nan 0.000 0.455 104 G N 2.063 110.844 108.800 -0.033 0.000 2.175 104 G HA2 -0.199 3.762 3.960 0.002 0.000 0.244 104 G HA3 -0.199 3.762 3.960 0.002 0.000 0.244 104 G C 0.157 175.053 174.900 -0.007 0.000 0.982 104 G CA 0.015 45.090 45.100 -0.042 0.000 0.641 104 G HN 0.646 nan 8.290 nan 0.000 0.527 105 S N 0.974 116.677 115.700 0.005 0.000 2.573 105 S HA 0.310 4.781 4.470 0.002 0.000 0.277 105 S C 0.746 175.354 174.600 0.013 0.000 1.346 105 S CA -0.355 57.857 58.200 0.019 0.000 1.034 105 S CB 0.390 63.603 63.200 0.021 0.000 0.879 105 S HN 0.455 nan 8.310 nan 0.000 0.528 106 N N 1.418 120.131 118.700 0.021 0.000 2.492 106 N HA 0.121 4.862 4.740 0.002 0.000 0.260 106 N C -0.687 174.828 175.510 0.007 0.000 1.215 106 N CA -0.132 52.927 53.050 0.015 0.000 0.923 106 N CB 0.011 38.511 38.487 0.021 0.000 1.092 106 N HN 0.260 nan 8.380 nan 0.000 0.448 107 L N 2.336 123.559 121.223 0.000 0.000 2.397 107 L HA 0.168 4.509 4.340 0.002 0.000 0.271 107 L C 1.152 178.018 176.870 -0.007 0.000 1.148 107 L CA -0.490 54.346 54.840 -0.007 0.000 0.825 107 L CB -0.038 42.014 42.059 -0.012 0.000 1.117 107 L HN 0.579 nan 8.230 nan 0.000 0.456 108 N N 1.819 120.512 118.700 -0.012 0.000 2.366 108 N HA 0.081 4.822 4.740 0.002 0.000 0.277 108 N C 0.907 176.398 175.510 -0.032 0.000 1.275 108 N CA -0.559 52.481 53.050 -0.017 0.000 0.964 108 N CB -0.023 38.452 38.487 -0.020 0.000 1.167 108 N HN 0.472 nan 8.380 nan 0.000 0.568 109 L N -0.719 120.476 121.223 -0.047 0.000 2.103 109 L HA -0.058 4.284 4.340 0.002 0.000 0.215 109 L C 1.514 178.345 176.870 -0.064 0.000 1.080 109 L CA 1.742 56.546 54.840 -0.060 0.000 0.764 109 L CB -0.613 41.386 42.059 -0.101 0.000 0.890 109 L HN 0.624 nan 8.230 nan 0.000 0.435 110 L N -0.604 120.573 121.223 -0.077 0.000 2.627 110 L HA 0.254 4.595 4.340 0.002 0.000 0.232 110 L C 1.407 178.250 176.870 -0.045 0.000 1.150 110 L CA 0.387 55.188 54.840 -0.065 0.000 0.917 110 L CB -0.859 41.154 42.059 -0.077 0.000 1.104 110 L HN 0.532 nan 8.230 nan 0.000 0.445 111 G N 0.090 108.868 108.800 -0.037 0.000 2.179 111 G HA2 -0.224 3.737 3.960 0.002 0.000 0.257 111 G HA3 -0.224 3.737 3.960 0.002 0.000 0.257 111 G C 0.099 174.981 174.900 -0.030 0.000 1.010 111 G CA 0.059 45.141 45.100 -0.029 0.000 0.736 111 G HN 0.391 nan 8.290 nan 0.000 0.513 112 E N -0.729 119.451 120.200 -0.033 0.000 2.235 112 E HA 0.627 4.978 4.350 0.002 0.000 0.265 112 E C 0.335 176.922 176.600 -0.022 0.000 0.940 112 E CA -0.885 55.496 56.400 -0.032 0.000 0.819 112 E CB 1.788 31.464 29.700 -0.039 0.000 1.206 112 E HN 0.292 nan 8.360 nan 0.000 0.409 113 I N 1.394 121.953 120.570 -0.019 0.000 2.353 113 I HA 0.188 4.360 4.170 0.002 0.000 0.293 113 I C 0.061 176.178 176.117 0.001 0.000 0.992 113 I CA -0.129 61.167 61.300 -0.007 0.000 1.268 113 I CB 0.865 38.861 38.000 -0.005 0.000 1.387 113 I HN 0.227 nan 8.210 nan 0.000 0.478 114 E N 5.629 125.838 120.200 0.015 0.000 2.283 114 E HA 0.365 4.716 4.350 0.002 0.000 0.258 114 E C -1.587 175.039 176.600 0.043 0.000 0.893 114 E CA -0.587 55.831 56.400 0.029 0.000 0.798 114 E CB 1.911 31.629 29.700 0.031 0.000 1.242 114 E HN 0.519 nan 8.360 nan 0.000 0.414 115 C N 2.122 121.453 119.300 0.052 0.000 2.391 115 C HA 0.532 4.993 4.460 0.002 0.000 0.339 115 C C -0.293 174.743 174.990 0.076 0.000 1.205 115 C CA -0.863 58.190 59.018 0.058 0.000 1.937 115 C CB 0.686 28.458 27.740 0.052 0.000 2.341 115 C HN 0.655 nan 8.230 nan 0.000 0.516 116 D N 0.979 121.424 120.400 0.075 0.000 2.498 116 D HA 0.752 5.393 4.640 0.002 0.000 0.247 116 D C -0.514 175.824 176.300 0.063 0.000 1.070 116 D CA 0.201 54.255 54.000 0.091 0.000 0.842 116 D CB 1.975 42.832 40.800 0.095 0.000 1.361 116 D HN 0.861 nan 8.370 nan 0.000 0.484 117 A N 0.911 123.761 122.820 0.050 0.000 2.604 117 A HA 0.755 5.076 4.320 0.002 0.000 0.295 117 A C -0.996 176.566 177.584 -0.037 0.000 1.067 117 A CA -0.632 51.413 52.037 0.014 0.000 0.683 117 A CB 1.547 20.551 19.000 0.007 0.000 1.281 117 A HN 0.579 nan 8.150 nan 0.000 0.407 118 S N 0.265 115.928 115.700 -0.061 0.000 2.596 118 S HA 0.854 5.326 4.470 0.002 0.000 0.270 118 S C -0.979 173.537 174.600 -0.140 0.000 1.155 118 S CA -0.478 57.609 58.200 -0.189 0.000 0.827 118 S CB 1.379 64.535 63.200 -0.073 0.000 1.130 118 S HN 2.007 nan 8.310 nan 0.000 0.467 119 I N 0.893 121.305 120.570 -0.263 0.000 2.841 119 I HA 0.682 4.853 4.170 0.002 0.000 0.298 119 I C -1.976 174.112 176.117 -0.049 0.000 1.304 119 I CA -1.064 60.172 61.300 -0.106 0.000 1.019 119 I CB 2.134 40.072 38.000 -0.105 0.000 1.282 119 I HN 0.981 nan 8.210 nan 0.000 0.432 120 M N 5.604 125.230 119.600 0.043 0.000 2.446 120 M HA 0.404 4.885 4.480 0.002 0.000 0.294 120 M C -2.130 174.158 176.300 -0.021 0.000 1.158 120 M CA -0.487 54.850 55.300 0.062 0.000 0.899 120 M CB 1.960 34.585 32.600 0.042 0.000 1.687 120 M HN 0.607 nan 8.290 nan 0.000 0.455 121 D N 2.174 122.554 120.400 -0.032 0.000 2.256 121 D HA 0.471 5.113 4.640 0.002 0.000 0.240 121 D C 1.004 177.263 176.300 -0.069 0.000 1.062 121 D CA 0.083 54.060 54.000 -0.039 0.000 0.832 121 D CB 1.735 42.522 40.800 -0.021 0.000 1.135 121 D HN 0.710 nan 8.370 nan 0.000 0.484 122 G N 3.646 112.411 108.800 -0.059 0.000 2.443 122 G HA2 -0.232 3.729 3.960 0.002 0.000 0.219 122 G HA3 -0.232 3.729 3.960 0.002 0.000 0.219 122 G C 1.299 176.179 174.900 -0.033 0.000 1.131 122 G CA 0.474 45.538 45.100 -0.059 0.000 0.775 122 G HN 0.500 nan 8.290 nan 0.000 0.547 123 K N 0.961 121.347 120.400 -0.023 0.000 1.991 123 K HA -0.075 4.246 4.320 0.002 0.000 0.207 123 K C 2.780 179.372 176.600 -0.013 0.000 1.045 123 K CA 1.652 57.930 56.287 -0.014 0.000 0.937 123 K CB -0.213 32.279 32.500 -0.014 0.000 0.720 123 K HN 0.375 nan 8.250 nan 0.000 0.438 124 S N 0.490 116.181 115.700 -0.014 0.000 2.496 124 S HA 0.019 4.490 4.470 0.002 0.000 0.224 124 S C 1.225 175.818 174.600 -0.012 0.000 0.996 124 S CA 0.681 58.877 58.200 -0.007 0.000 0.927 124 S CB -0.330 62.869 63.200 -0.002 0.000 0.774 124 S HN 0.488 nan 8.310 nan 0.000 0.524 125 L N -0.333 120.869 121.223 -0.035 0.000 4.696 125 L HA -0.183 4.158 4.340 0.002 0.000 0.425 125 L C 0.247 177.101 176.870 -0.026 0.000 1.115 125 L CA 0.343 55.144 54.840 -0.065 0.000 0.996 125 L CB -2.330 39.708 42.059 -0.036 0.000 2.077 125 L HN 0.412 nan 8.230 nan 0.000 0.792 126 N N 0.134 118.837 118.700 0.005 0.000 2.424 126 N HA 0.554 5.295 4.740 0.002 0.000 0.257 126 N C -0.650 174.940 175.510 0.133 0.000 1.250 126 N CA 0.132 53.212 53.050 0.051 0.000 0.946 126 N CB 1.071 39.576 38.487 0.029 0.000 1.175 126 N HN 0.123 nan 8.380 nan 0.000 0.477 127 F N -0.894 119.032 119.950 -0.040 0.000 2.613 127 F HA 0.635 5.163 4.527 0.002 0.000 0.310 127 F C -0.428 175.353 175.800 -0.032 0.000 1.085 127 F CA -0.516 57.476 58.000 -0.013 0.000 0.945 127 F CB 1.737 40.788 39.000 0.084 0.000 1.298 127 F HN 0.392 nan 8.300 nan 0.000 0.455 128 G N 2.198 110.484 108.800 -0.858 0.000 2.682 128 G HA2 0.825 4.786 3.960 0.002 0.000 0.300 128 G HA3 0.825 4.786 3.960 0.002 0.000 0.300 128 G C -2.240 172.077 174.900 -0.971 0.000 1.391 128 G CA -0.445 44.244 45.100 -0.685 0.000 0.990 128 G HN 1.217 nan 8.290 nan 0.000 0.501 129 A N 0.183 122.671 122.820 -0.552 0.000 2.604 129 A HA 0.905 5.226 4.320 0.002 0.000 0.295 129 A C -0.823 176.805 177.584 0.072 0.000 1.067 129 A CA -0.264 51.583 52.037 -0.318 0.000 0.683 129 A CB 1.685 20.455 19.000 -0.384 0.000 1.281 129 A HN 2.217 nan 8.150 nan 0.000 0.407 130 V N -1.256 118.735 119.914 0.128 0.000 2.876 130 V HA 1.016 5.137 4.120 0.002 0.000 0.312 130 V C 0.024 176.306 176.094 0.313 0.000 1.085 130 V CA -0.035 62.387 62.300 0.203 0.000 0.945 130 V CB 1.463 33.331 31.823 0.074 0.000 1.017 130 V HN 1.910 nan 8.190 nan 0.000 0.428 131 G N 1.175 110.164 108.800 0.315 0.000 2.571 131 G HA2 0.755 4.717 3.960 0.002 0.000 0.304 131 G HA3 0.755 4.717 3.960 0.002 0.000 0.304 131 G C 0.282 175.257 174.900 0.125 0.000 1.314 131 G CA -0.255 45.013 45.100 0.281 0.000 0.975 131 G HN 2.355 nan 8.290 nan 0.000 0.485 132 A N -0.253 122.632 122.820 0.109 0.000 2.640 132 A HA -0.144 4.177 4.320 0.002 0.000 0.300 132 A C 0.146 177.766 177.584 0.060 0.000 1.499 132 A CA 1.061 53.140 52.037 0.071 0.000 0.759 132 A CB -1.796 17.238 19.000 0.057 0.000 1.048 132 A HN 1.856 nan 8.150 nan 0.000 0.450 133 L N 0.979 122.246 121.223 0.073 0.000 2.289 133 L HA 0.769 5.110 4.340 0.002 0.000 0.285 133 L C 0.410 177.320 176.870 0.067 0.000 1.049 133 L CA 0.885 55.774 54.840 0.083 0.000 0.804 133 L CB 1.700 43.820 42.059 0.101 0.000 1.195 133 L HN 1.005 nan 8.230 nan 0.000 0.428 134 S N 2.151 117.885 115.700 0.056 0.000 2.632 134 S HA 0.845 5.316 4.470 0.002 0.000 0.289 134 S C 0.417 175.014 174.600 -0.005 0.000 1.115 134 S CA -0.151 58.055 58.200 0.010 0.000 0.889 134 S CB 1.630 64.805 63.200 -0.041 0.000 1.116 134 S HN 1.653 nan 8.310 nan 0.000 0.486 135 G N 0.078 108.865 108.800 -0.022 0.000 2.176 135 G HA2 -0.163 3.799 3.960 0.002 0.000 0.253 135 G HA3 -0.163 3.799 3.960 0.002 0.000 0.253 135 G C -0.207 174.814 174.900 0.202 0.000 0.979 135 G CA 0.265 45.355 45.100 -0.017 0.000 0.641 135 G HN 0.767 nan 8.290 nan 0.000 0.530 136 I N 0.670 121.345 120.570 0.174 0.000 2.406 136 I HA 0.335 4.506 4.170 0.002 0.000 0.290 136 I C 1.226 177.396 176.117 0.088 0.000 0.999 136 I CA -0.773 60.621 61.300 0.156 0.000 1.124 136 I CB 1.463 39.561 38.000 0.162 0.000 1.289 136 I HN 0.140 nan 8.210 nan 0.000 0.441 137 K N 5.020 125.461 120.400 0.068 0.000 2.026 137 K HA -0.075 4.246 4.320 0.002 0.000 0.208 137 K C 0.041 176.662 176.600 0.036 0.000 1.048 137 K CA 1.570 57.882 56.287 0.042 0.000 0.929 137 K CB 0.216 32.735 32.500 0.031 0.000 0.713 137 K HN 0.578 nan 8.250 nan 0.000 0.439 138 N N 0.608 119.332 118.700 0.039 0.000 2.776 138 N HA 0.164 4.905 4.740 0.002 0.000 0.245 138 N C -2.407 173.126 175.510 0.038 0.000 1.121 138 N CA -1.394 51.674 53.050 0.031 0.000 0.852 138 N CB 1.897 40.396 38.487 0.020 0.000 1.142 138 N HN -0.043 nan 8.380 nan 0.000 0.514 139 P HA -0.233 nan 4.420 nan 0.000 0.217 139 P C 1.547 178.862 177.300 0.025 0.000 1.151 139 P CA 0.694 63.821 63.100 0.044 0.000 0.849 139 P CB 0.417 32.144 31.700 0.045 0.000 0.787 140 V N -0.753 119.167 119.914 0.011 0.000 2.568 140 V HA -0.232 3.889 4.120 0.002 0.000 0.253 140 V C 2.038 178.129 176.094 -0.004 0.000 1.072 140 V CA 2.338 64.633 62.300 -0.008 0.000 1.084 140 V CB -1.069 30.745 31.823 -0.014 0.000 0.676 140 V HN 0.112 nan 8.190 nan 0.000 0.469 141 S N -0.486 115.223 115.700 0.015 0.000 2.383 141 S HA -0.121 4.350 4.470 0.002 0.000 0.227 141 S C 1.822 176.451 174.600 0.049 0.000 1.026 141 S CA 1.482 59.698 58.200 0.026 0.000 0.981 141 S CB 0.013 63.231 63.200 0.030 0.000 0.818 141 S HN 0.538 nan 8.310 nan 0.000 0.472 142 V N 2.046 121.998 119.914 0.064 0.000 2.358 142 V HA -0.141 3.981 4.120 0.002 0.000 0.246 142 V C 2.647 178.761 176.094 0.032 0.000 1.047 142 V CA 1.576 63.944 62.300 0.113 0.000 1.035 142 V CB -1.284 30.608 31.823 0.116 0.000 0.658 142 V HN 0.514 nan 8.190 nan 0.000 0.452 143 A N 0.857 123.656 122.820 -0.035 0.000 1.877 143 A HA -0.294 4.028 4.320 0.002 0.000 0.216 143 A C 2.107 179.620 177.584 -0.119 0.000 1.186 143 A CA 2.375 54.335 52.037 -0.128 0.000 0.620 143 A CB -0.889 18.019 19.000 -0.154 0.000 0.822 143 A HN 0.589 nan 8.150 nan 0.000 0.443 144 N N -0.675 117.990 118.700 -0.059 0.000 2.223 144 N HA -0.183 4.558 4.740 0.002 0.000 0.185 144 N C 1.785 177.298 175.510 0.005 0.000 1.016 144 N CA 1.592 54.620 53.050 -0.037 0.000 0.863 144 N CB -0.255 38.222 38.487 -0.016 0.000 0.983 144 N HN 0.328 nan 8.380 nan 0.000 0.429 145 R N 0.403 120.938 120.500 0.059 0.000 2.075 145 R HA 0.129 4.470 4.340 0.002 0.000 0.232 145 R C 2.040 178.454 176.300 0.191 0.000 1.126 145 R CA 1.117 57.305 56.100 0.147 0.000 0.963 145 R CB -0.768 29.669 30.300 0.228 0.000 0.858 145 R HN 0.327 nan 8.270 nan 0.000 0.435 146 L N 0.073 121.323 121.223 0.045 0.000 2.131 146 L HA -0.131 4.210 4.340 0.002 0.000 0.210 146 L C 2.376 179.198 176.870 -0.081 0.000 1.092 146 L CA 1.055 55.795 54.840 -0.167 0.000 0.759 146 L CB -0.422 41.373 42.059 -0.440 0.000 0.903 146 L HN 0.260 nan 8.230 nan 0.000 0.435 147 L N -0.886 120.292 121.223 -0.074 0.000 2.005 147 L HA -0.252 4.089 4.340 0.002 0.000 0.207 147 L C 2.669 179.540 176.870 0.001 0.000 1.072 147 L CA 1.505 56.314 54.840 -0.052 0.000 0.744 147 L CB -0.182 41.836 42.059 -0.068 0.000 0.895 147 L HN 0.318 nan 8.230 nan 0.000 0.433 148 C N 0.258 119.572 119.300 0.023 0.000 2.413 148 C HA -0.120 4.341 4.460 0.002 0.000 0.276 148 C C 2.646 177.672 174.990 0.061 0.000 1.248 148 C CA 0.572 59.614 59.018 0.040 0.000 1.742 148 C CB -0.962 26.806 27.740 0.047 0.000 2.017 148 C HN 0.564 nan 8.230 nan 0.000 0.481 149 E N 0.594 120.853 120.200 0.099 0.000 2.153 149 E HA -0.096 4.255 4.350 0.002 0.000 0.194 149 E C 2.368 179.019 176.600 0.086 0.000 0.988 149 E CA 1.517 57.994 56.400 0.129 0.000 0.811 149 E CB -0.698 29.147 29.700 0.241 0.000 0.746 149 E HN 0.748 nan 8.360 nan 0.000 0.466 150 G N 1.039 109.870 108.800 0.050 0.000 2.422 150 G HA2 -0.258 3.703 3.960 0.002 0.000 0.218 150 G HA3 -0.258 3.703 3.960 0.002 0.000 0.218 150 G C 1.436 176.353 174.900 0.029 0.000 1.140 150 G CA 0.208 45.325 45.100 0.029 0.000 0.775 150 G HN 0.263 nan 8.290 nan 0.000 0.545 151 Q N -0.118 119.699 119.800 0.029 0.000 2.436 151 Q HA 0.057 4.398 4.340 0.002 0.000 0.209 151 Q C 2.046 178.062 176.000 0.028 0.000 0.965 151 Q CA 0.562 56.380 55.803 0.024 0.000 0.910 151 Q CB 0.062 28.812 28.738 0.020 0.000 0.980 151 Q HN 0.416 nan 8.270 nan 0.000 0.491 152 K N 0.022 120.444 120.400 0.037 0.000 2.418 152 K HA 0.089 4.410 4.320 0.002 0.000 0.195 152 K C 0.918 177.538 176.600 0.034 0.000 1.035 152 K CA 0.387 56.696 56.287 0.037 0.000 1.003 152 K CB 0.329 32.857 32.500 0.047 0.000 0.793 152 K HN 0.252 nan 8.250 nan 0.000 0.494 153 G N 2.276 111.096 108.800 0.034 0.000 2.601 153 G HA2 -0.352 3.609 3.960 0.002 0.000 0.252 153 G HA3 -0.352 3.609 3.960 0.002 0.000 0.252 153 G C -0.106 174.815 174.900 0.034 0.000 1.294 153 G CA -0.018 45.099 45.100 0.029 0.000 0.912 153 G HN 0.268 nan 8.290 nan 0.000 0.574 154 K N -0.131 120.286 120.400 0.028 0.000 2.664 154 K HA 0.113 4.434 4.320 0.002 0.000 0.193 154 K C 0.674 177.292 176.600 0.030 0.000 1.028 154 K CA 0.193 56.498 56.287 0.029 0.000 1.005 154 K CB -0.340 32.174 32.500 0.023 0.000 0.815 154 K HN 0.233 nan 8.250 nan 0.000 0.496 159 R N -0.063 120.456 120.500 0.033 0.000 2.825 159 R HA 0.287 4.629 4.340 0.002 0.000 0.274 159 R C -1.158 175.160 176.300 0.031 0.000 1.026 159 R CA -0.982 55.136 56.100 0.030 0.000 0.867 159 R CB 0.625 30.945 30.300 0.033 0.000 1.268 159 R HN 0.056 nan 8.270 nan 0.000 0.491 160 I N 4.007 124.590 120.570 0.023 0.000 2.664 160 I HA 0.117 4.288 4.170 0.002 0.000 0.284 160 I C -1.748 174.382 176.117 0.021 0.000 1.154 160 I CA -1.350 59.962 61.300 0.019 0.000 1.402 160 I CB 0.349 38.356 38.000 0.010 0.000 1.395 160 I HN 0.403 nan 8.210 nan 0.000 0.545 161 P HA 0.156 nan 4.420 nan 0.000 0.269 161 P C -2.398 174.896 177.300 -0.010 0.000 1.209 161 P CA -0.773 62.343 63.100 0.028 0.000 0.776 161 P CB -0.206 31.519 31.700 0.043 0.000 0.876 162 P HA 0.099 nan 4.420 nan 0.000 0.276 162 P C 0.288 177.513 177.300 -0.125 0.000 1.230 162 P CA -0.286 62.754 63.100 -0.101 0.000 0.776 162 P CB 0.388 31.973 31.700 -0.191 0.000 0.888 163 C N 0.573 119.851 119.300 -0.038 0.000 3.230 163 C HA 0.486 4.948 4.460 0.002 0.000 0.300 163 C C 0.117 175.157 174.990 0.084 0.000 1.292 163 C CA -0.332 58.689 59.018 0.005 0.000 1.707 163 C CB -1.002 26.814 27.740 0.127 0.000 2.181 163 C HN 0.439 nan 8.230 nan 0.000 0.655 164 F N 2.444 122.331 119.950 -0.106 0.000 2.671 164 F HA 0.775 5.303 4.527 0.002 0.000 0.332 164 F C -1.297 174.428 175.800 -0.125 0.000 1.189 164 F CA -2.346 55.607 58.000 -0.077 0.000 0.988 164 F CB 0.920 39.953 39.000 0.055 0.000 1.258 164 F HN 0.060 nan 8.300 nan 0.000 0.471 165 L N 6.802 127.914 121.223 -0.186 0.000 2.346 165 L HA 0.861 5.202 4.340 0.002 0.000 0.274 165 L C -0.578 176.089 176.870 -0.339 0.000 1.007 165 L CA -1.311 53.325 54.840 -0.340 0.000 0.818 165 L CB 1.998 43.866 42.059 -0.318 0.000 1.284 165 L HN 0.480 nan 8.230 nan 0.000 0.424 166 V N -0.982 118.735 119.914 -0.328 0.000 3.102 166 V HA 1.001 5.122 4.120 0.002 0.000 0.312 166 V C 0.424 176.472 176.094 -0.076 0.000 1.135 166 V CA 0.182 62.361 62.300 -0.203 0.000 1.022 166 V CB 1.163 32.815 31.823 -0.284 0.000 1.056 166 V HN 0.979 nan 8.190 nan 0.000 0.436 167 G N 1.597 110.389 108.800 -0.015 0.000 2.594 167 G HA2 -0.359 3.602 3.960 0.002 0.000 0.297 167 G HA3 -0.359 3.602 3.960 0.002 0.000 0.297 167 G C 0.689 175.629 174.900 0.066 0.000 1.273 167 G CA 1.451 46.563 45.100 0.020 0.000 0.974 167 G HN 1.707 nan 8.290 nan 0.000 0.552 168 E N 0.691 120.930 120.200 0.066 0.000 2.085 168 E HA -0.004 4.347 4.350 0.002 0.000 0.194 168 E C 2.699 179.396 176.600 0.161 0.000 0.994 168 E CA 2.780 59.252 56.400 0.120 0.000 0.801 168 E CB -1.135 28.612 29.700 0.079 0.000 0.743 168 E HN 1.002 nan 8.360 nan 0.000 0.453 169 G N 0.017 108.874 108.800 0.094 0.000 2.422 169 G HA2 -0.223 3.738 3.960 0.002 0.000 0.218 169 G HA3 -0.223 3.738 3.960 0.002 0.000 0.218 169 G C 1.686 176.663 174.900 0.128 0.000 1.146 169 G CA 1.072 46.229 45.100 0.095 0.000 0.769 169 G HN 0.459 nan 8.290 nan 0.000 0.547 170 A N -0.129 122.747 122.820 0.094 0.000 1.930 170 A HA 0.032 4.354 4.320 0.002 0.000 0.217 170 A C 2.173 179.880 177.584 0.204 0.000 1.175 170 A CA 1.596 53.695 52.037 0.102 0.000 0.627 170 A CB -0.598 18.428 19.000 0.044 0.000 0.815 170 A HN 0.457 nan 8.150 nan 0.000 0.443 171 Y N 0.976 121.337 120.300 0.101 0.000 2.145 171 Y HA -0.199 4.352 4.550 0.002 0.000 0.286 171 Y C 2.487 178.461 175.900 0.123 0.000 1.145 171 Y CA 2.033 60.192 58.100 0.099 0.000 1.148 171 Y CB -0.279 38.217 38.460 0.060 0.000 0.981 171 Y HN 0.246 nan 8.280 nan 0.000 0.507 172 R N -1.245 119.274 120.500 0.031 0.000 2.081 172 R HA -0.243 4.099 4.340 0.002 0.000 0.235 172 R C 2.185 178.488 176.300 0.005 0.000 1.131 172 R CA 1.772 57.847 56.100 -0.042 0.000 0.960 172 R CB -1.276 29.081 30.300 0.095 0.000 0.856 172 R HN 0.549 nan 8.270 nan 0.000 0.436 173 W N 1.679 122.953 121.300 -0.043 0.000 2.358 173 W HA -0.168 4.493 4.660 0.002 0.000 0.303 173 W C 2.387 178.930 176.519 0.041 0.000 1.208 173 W CA 1.981 59.340 57.345 0.023 0.000 1.274 173 W CB -0.176 29.263 29.460 -0.034 0.000 1.138 173 W HN 0.124 nan 8.180 nan 0.000 0.515 174 A N -0.363 122.594 122.820 0.229 0.000 1.877 174 A HA -0.187 4.134 4.320 0.002 0.000 0.216 174 A C 1.981 179.492 177.584 -0.121 0.000 1.186 174 A CA 2.312 54.397 52.037 0.081 0.000 0.620 174 A CB -1.277 17.779 19.000 0.093 0.000 0.822 174 A HN 0.155 nan 8.150 nan 0.000 0.443 175 V N 0.827 120.581 119.914 -0.267 0.000 2.343 175 V HA -0.244 3.877 4.120 0.002 0.000 0.247 175 V C 1.924 177.890 176.094 -0.213 0.000 1.051 175 V CA 2.317 64.444 62.300 -0.288 0.000 1.036 175 V CB -0.895 30.652 31.823 -0.460 0.000 0.654 175 V HN 0.488 nan 8.190 nan 0.000 0.451 176 D N -0.971 119.300 120.400 -0.215 0.000 2.310 176 D HA -0.098 4.543 4.640 0.002 0.000 0.212 176 D C 1.451 177.478 176.300 -0.456 0.000 0.965 176 D CA 0.980 54.812 54.000 -0.281 0.000 0.879 176 D CB -0.245 40.391 40.800 -0.273 0.000 0.921 176 D HN 0.593 nan 8.370 nan 0.000 0.510 177 H N -1.509 117.290 119.070 -0.451 0.000 2.505 177 H HA 0.397 4.954 4.556 0.002 0.000 0.286 177 H C 1.450 176.625 175.328 -0.255 0.000 1.072 177 H CA 0.283 56.070 56.048 -0.435 0.000 1.141 177 H CB 0.577 29.918 29.762 -0.702 0.000 1.550 177 H HN 0.066 nan 8.280 nan 0.000 0.547 178 G N 0.787 109.505 108.800 -0.137 0.000 2.162 178 G HA2 -0.307 3.654 3.960 0.002 0.000 0.260 178 G HA3 -0.307 3.654 3.960 0.002 0.000 0.260 178 G C 0.274 175.139 174.900 -0.058 0.000 0.976 178 G CA 0.056 45.101 45.100 -0.092 0.000 0.655 178 G HN 0.398 nan 8.290 nan 0.000 0.533 179 I N 2.161 122.699 120.570 -0.052 0.000 2.505 179 I HA 0.158 4.329 4.170 0.002 0.000 0.287 179 I C -1.535 174.571 176.117 -0.018 0.000 1.104 179 I CA -1.667 59.621 61.300 -0.019 0.000 1.387 179 I CB 0.633 38.639 38.000 0.010 0.000 1.404 179 I HN -0.120 nan 8.210 nan 0.000 0.528 180 P HA -0.110 nan 4.420 nan 0.000 0.245 180 P C -0.426 176.898 177.300 0.040 0.000 1.123 180 P CA 0.347 63.455 63.100 0.012 0.000 0.853 180 P CB -0.128 31.581 31.700 0.015 0.000 0.786 181 S N 2.912 118.643 115.700 0.051 0.000 2.523 181 S HA 0.267 4.738 4.470 0.002 0.000 0.275 181 S C 0.372 175.038 174.600 0.110 0.000 1.281 181 S CA -0.847 57.434 58.200 0.135 0.000 1.050 181 S CB 0.089 63.399 63.200 0.184 0.000 0.937 181 S HN 0.394 nan 8.310 nan 0.000 0.492 182 C N 4.297 123.664 119.300 0.111 0.000 2.745 182 C HA 0.341 4.802 4.460 0.002 0.000 0.387 182 C C -0.952 174.069 174.990 0.052 0.000 1.312 182 C CA -0.764 58.291 59.018 0.061 0.000 2.204 182 C CB -1.219 26.547 27.740 0.044 0.000 2.686 182 C HN 0.761 nan 8.230 nan 0.000 0.705 235 V N -0.378 119.545 119.914 0.015 0.000 3.074 235 V HA 1.140 5.262 4.120 0.002 0.000 0.314 235 V C 0.046 175.865 176.094 -0.458 0.000 1.117 235 V CA -0.359 61.804 62.300 -0.229 0.000 1.014 235 V CB 1.736 33.478 31.823 -0.135 0.000 1.057 235 V HN 1.440 nan 8.190 nan 0.000 0.438 236 G N -0.218 108.017 108.800 -0.942 0.000 2.550 236 G HA2 0.959 4.920 3.960 0.002 0.000 0.293 236 G HA3 0.959 4.920 3.960 0.002 0.000 0.293 236 G C -1.139 173.555 174.900 -0.343 0.000 1.402 236 G CA -0.130 44.645 45.100 -0.543 0.000 0.784 236 G HN 2.041 nan 8.290 nan 0.000 0.482 237 A N -1.336 121.432 122.820 -0.087 0.000 2.605 237 A HA 0.902 5.223 4.320 0.002 0.000 0.294 237 A C -1.010 176.601 177.584 0.046 0.000 1.062 237 A CA 0.009 52.034 52.037 -0.020 0.000 0.682 237 A CB 1.402 20.367 19.000 -0.058 0.000 1.278 237 A HN 2.277 nan 8.150 nan 0.000 0.410 238 V N -1.168 118.788 119.914 0.070 0.000 2.789 238 V HA 0.948 5.070 4.120 0.002 0.000 0.311 238 V C -0.683 175.461 176.094 0.084 0.000 1.073 238 V CA -0.780 61.579 62.300 0.099 0.000 0.921 238 V CB 1.149 33.066 31.823 0.156 0.000 1.009 238 V HN 1.102 nan 8.190 nan 0.000 0.426 239 V N 3.395 123.357 119.914 0.081 0.000 3.007 239 V HA 0.799 4.921 4.120 0.002 0.000 0.311 239 V C -0.852 175.303 176.094 0.101 0.000 1.120 239 V CA -0.632 61.713 62.300 0.076 0.000 0.980 239 V CB 2.259 34.098 31.823 0.028 0.000 1.033 239 V HN 1.020 nan 8.190 nan 0.000 0.429 240 V N 3.069 123.059 119.914 0.126 0.000 2.668 240 V HA 0.609 4.730 4.120 0.002 0.000 0.304 240 V C -1.185 174.965 176.094 0.093 0.000 1.071 240 V CA -0.431 61.935 62.300 0.111 0.000 0.894 240 V CB 2.099 34.012 31.823 0.149 0.000 1.008 240 V HN 1.127 nan 8.190 nan 0.000 0.425 241 D N 3.427 123.845 120.400 0.030 0.000 2.506 241 D HA 0.213 4.854 4.640 0.002 0.000 0.272 241 D C 1.095 177.389 176.300 -0.010 0.000 1.214 241 D CA 0.522 54.520 54.000 -0.004 0.000 1.067 241 D CB 0.374 41.109 40.800 -0.107 0.000 1.117 241 D HN 0.823 nan 8.370 nan 0.000 0.578 242 H N -2.185 116.918 119.070 0.055 0.000 2.489 242 H HA 0.041 4.598 4.556 0.002 0.000 0.293 242 H C 1.018 176.373 175.328 0.045 0.000 1.066 242 H CA 1.518 57.596 56.048 0.051 0.000 1.305 242 H CB -0.262 29.524 29.762 0.042 0.000 1.386 242 H HN 0.508 nan 8.280 nan 0.000 0.551 243 E N -0.137 119.835 120.200 -0.380 0.000 2.435 243 E HA 0.122 4.473 4.350 0.002 0.000 0.195 243 E C 1.161 177.723 176.600 -0.063 0.000 1.029 243 E CA 0.325 56.620 56.400 -0.175 0.000 0.865 243 E CB 0.359 29.905 29.700 -0.258 0.000 0.833 243 E HN 0.767 nan 8.360 nan 0.000 0.510 244 G N 1.513 110.285 108.800 -0.045 0.000 2.144 244 G HA2 -0.196 3.765 3.960 0.002 0.000 0.218 244 G HA3 -0.196 3.765 3.960 0.002 0.000 0.218 244 G C -0.211 174.691 174.900 0.005 0.000 0.988 244 G CA -0.405 44.699 45.100 0.007 0.000 0.659 244 G HN 0.103 nan 8.290 nan 0.000 0.522 245 N N 0.432 119.115 118.700 -0.028 0.000 2.514 245 N HA 0.516 5.257 4.740 0.002 0.000 0.277 245 N C 0.518 176.033 175.510 0.009 0.000 1.126 245 N CA 0.588 53.628 53.050 -0.016 0.000 0.978 245 N CB 2.176 40.638 38.487 -0.042 0.000 1.106 245 N HN 0.853 nan 8.380 nan 0.000 0.461 246 V N -1.518 118.409 119.914 0.021 0.000 2.919 246 V HA 1.023 5.144 4.120 0.002 0.000 0.316 246 V C -0.226 175.881 176.094 0.020 0.000 1.077 246 V CA -0.990 61.334 62.300 0.040 0.000 0.977 246 V CB 1.414 33.276 31.823 0.065 0.000 1.039 246 V HN 0.758 nan 8.190 nan 0.000 0.441 247 A N 1.747 124.586 122.820 0.031 0.000 2.594 247 A HA 1.060 5.381 4.320 0.002 0.000 0.295 247 A C -0.513 177.092 177.584 0.035 0.000 1.071 247 A CA -0.270 51.777 52.037 0.016 0.000 0.685 247 A CB 1.664 20.668 19.000 0.007 0.000 1.285 247 A HN 2.565 nan 8.150 nan 0.000 0.405 248 A N -0.205 122.634 122.820 0.032 0.000 2.572 248 A HA 1.041 5.362 4.320 0.002 0.000 0.295 248 A C -0.480 177.130 177.584 0.043 0.000 1.072 248 A CA 0.041 52.110 52.037 0.054 0.000 0.691 248 A CB 1.384 20.437 19.000 0.089 0.000 1.291 248 A HN 2.685 nan 8.150 nan 0.000 0.404 249 A N -0.047 122.797 122.820 0.040 0.000 2.606 249 A HA 0.882 5.203 4.320 0.002 0.000 0.293 249 A C -1.443 176.157 177.584 0.027 0.000 1.082 249 A CA -0.210 51.840 52.037 0.021 0.000 0.685 249 A CB 1.410 20.403 19.000 -0.012 0.000 1.284 249 A HN 2.321 nan 8.150 nan 0.000 0.408 250 V N 0.192 120.122 119.914 0.028 0.000 3.012 250 V HA 0.874 4.995 4.120 0.002 0.000 0.307 250 V C -0.946 175.161 176.094 0.022 0.000 1.166 250 V CA 0.265 62.588 62.300 0.039 0.000 0.974 250 V CB 2.214 34.099 31.823 0.103 0.000 1.040 250 V HN 1.710 nan 8.190 nan 0.000 0.428 251 S N 3.497 119.207 115.700 0.016 0.000 2.546 251 S HA 0.858 5.329 4.470 0.002 0.000 0.272 251 S C -1.150 173.472 174.600 0.036 0.000 1.140 251 S CA 0.196 58.409 58.200 0.021 0.000 0.920 251 S CB 1.791 64.993 63.200 0.003 0.000 1.083 251 S HN 1.575 nan 8.310 nan 0.000 0.476 252 S N 2.024 117.751 115.700 0.046 0.000 2.570 252 S HA 0.656 5.127 4.470 0.002 0.000 0.270 252 S C 0.520 175.150 174.600 0.050 0.000 1.149 252 S CA 0.041 58.273 58.200 0.053 0.000 0.837 252 S CB 1.122 64.359 63.200 0.061 0.000 1.124 252 S HN 1.041 nan 8.310 nan 0.000 0.465 253 G N 0.838 109.666 108.800 0.048 0.000 3.088 253 G HA2 0.507 4.468 3.960 0.002 0.000 0.217 253 G HA3 0.507 4.468 3.960 0.002 0.000 0.217 253 G C 1.020 175.945 174.900 0.041 0.000 1.159 253 G CA 0.450 45.575 45.100 0.042 0.000 0.760 253 G HN 1.676 nan 8.290 nan 0.000 0.550 254 G N -0.126 108.700 108.800 0.044 0.000 2.698 254 G HA2 -0.222 3.740 3.960 0.002 0.000 0.233 254 G HA3 -0.222 3.740 3.960 0.002 0.000 0.233 254 G C -0.100 174.819 174.900 0.031 0.000 1.352 254 G CA -0.437 44.688 45.100 0.040 0.000 0.879 254 G HN 0.576 nan 8.290 nan 0.000 0.567 255 L N 0.834 122.072 121.223 0.025 0.000 2.410 255 L HA 0.493 4.835 4.340 0.002 0.000 0.273 255 L C 1.522 178.402 176.870 0.016 0.000 1.152 255 L CA -0.047 54.802 54.840 0.016 0.000 0.855 255 L CB 0.758 42.823 42.059 0.009 0.000 1.129 255 L HN 1.114 nan 8.230 nan 0.000 0.463 256 A N 4.618 127.445 122.820 0.012 0.000 2.540 256 A HA 0.239 4.560 4.320 0.002 0.000 0.239 256 A C 1.076 178.664 177.584 0.007 0.000 1.061 256 A CA -0.137 51.905 52.037 0.009 0.000 0.758 256 A CB -0.141 18.864 19.000 0.008 0.000 0.991 256 A HN 0.960 nan 8.150 nan 0.000 0.502 257 L N -0.784 120.441 121.223 0.004 0.000 4.625 257 L HA -0.239 4.103 4.340 0.002 0.000 0.428 257 L C 1.165 178.041 176.870 0.010 0.000 1.129 257 L CA 1.187 56.027 54.840 0.000 0.000 0.978 257 L CB -1.960 40.100 42.059 0.001 0.000 2.043 257 L HN 1.037 nan 8.230 nan 0.000 0.847 258 K N 0.573 120.985 120.400 0.021 0.000 2.440 258 K HA 0.034 4.356 4.320 0.002 0.000 0.270 258 K C 0.599 177.233 176.600 0.057 0.000 0.980 258 K CA -0.276 56.039 56.287 0.047 0.000 0.953 258 K CB 0.685 33.215 32.500 0.050 0.000 0.925 258 K HN 0.114 nan 8.250 nan 0.000 0.497 259 H N 2.001 121.076 119.070 0.009 0.000 2.790 259 H HA 0.124 4.680 4.556 0.001 0.000 0.358 259 H C -2.201 173.133 175.328 0.011 0.000 1.103 259 H CA -1.575 54.479 56.048 0.009 0.000 1.426 259 H CB 0.633 30.401 29.762 0.010 0.000 1.424 259 H HN 0.435 nan 8.280 nan 0.000 0.599 260 P HA 0.041 nan 4.420 nan 0.000 0.265 260 P C 0.604 178.015 177.300 0.185 0.000 1.193 260 P CA 1.618 64.699 63.100 -0.031 0.000 0.765 260 P CB 0.388 31.996 31.700 -0.153 0.000 0.823 261 G N 2.126 110.993 108.800 0.111 0.000 2.176 261 G HA2 -0.289 3.672 3.960 0.002 0.000 0.253 261 G HA3 -0.289 3.672 3.960 0.002 0.000 0.253 261 G C 0.370 175.335 174.900 0.108 0.000 0.979 261 G CA -0.211 44.954 45.100 0.109 0.000 0.641 261 G HN 0.698 nan 8.290 nan 0.000 0.530 262 R N 0.570 121.142 120.500 0.121 0.000 2.370 262 R HA 0.465 4.807 4.340 0.002 0.000 0.309 262 R C -0.238 176.117 176.300 0.092 0.000 1.059 262 R CA -0.100 56.059 56.100 0.098 0.000 0.981 262 R CB 0.469 30.828 30.300 0.097 0.000 0.972 262 R HN 0.082 nan 8.270 nan 0.000 0.437 263 V N 4.729 124.703 119.914 0.100 0.000 2.435 263 V HA 0.508 4.629 4.120 0.002 0.000 0.290 263 V C 0.883 177.038 176.094 0.103 0.000 1.030 263 V CA -0.440 61.934 62.300 0.123 0.000 0.881 263 V CB 1.560 33.496 31.823 0.189 0.000 0.983 263 V HN 1.008 nan 8.190 nan 0.000 0.445 264 G N 2.046 110.901 108.800 0.091 0.000 2.671 264 G HA2 0.332 4.293 3.960 0.002 0.000 0.275 264 G HA3 0.332 4.293 3.960 0.002 0.000 0.275 264 G C 0.629 175.567 174.900 0.064 0.000 1.368 264 G CA 0.059 45.200 45.100 0.069 0.000 1.044 264 G HN 0.571 nan 8.290 nan 0.000 0.543 265 Q N -0.649 119.183 119.800 0.053 0.000 2.226 265 Q HA -0.063 4.278 4.340 0.002 0.000 0.204 265 Q C 2.204 178.234 176.000 0.050 0.000 0.975 265 Q CA 2.011 57.840 55.803 0.044 0.000 0.866 265 Q CB -0.714 28.049 28.738 0.042 0.000 0.915 265 Q HN 0.480 nan 8.270 nan 0.000 0.440 266 A N 0.658 123.514 122.820 0.060 0.000 2.125 266 A HA 0.115 4.436 4.320 0.002 0.000 0.219 266 A C 2.103 179.722 177.584 0.058 0.000 1.156 266 A CA 1.558 53.635 52.037 0.066 0.000 0.671 266 A CB -0.453 18.587 19.000 0.066 0.000 0.794 266 A HN 0.566 nan 8.150 nan 0.000 0.459 267 A N -1.162 121.682 122.820 0.040 0.000 2.252 267 A HA 0.508 4.830 4.320 0.002 0.000 0.213 267 A C 0.604 178.076 177.584 -0.187 0.000 1.188 267 A CA -0.217 51.801 52.037 -0.031 0.000 0.863 267 A CB 0.048 19.098 19.000 0.084 0.000 0.893 267 A HN 0.341 nan 8.150 nan 0.000 0.495 268 L N 0.519 121.705 121.223 -0.062 0.000 2.264 268 L HA 0.302 4.643 4.340 0.002 0.000 0.289 268 L C -0.085 176.783 176.870 -0.004 0.000 1.044 268 L CA -0.961 53.829 54.840 -0.084 0.000 0.807 268 L CB 0.585 42.620 42.059 -0.040 0.000 1.192 268 L HN 0.377 nan 8.230 nan 0.000 0.425 269 Y N 3.031 123.165 120.300 -0.278 0.000 2.810 269 Y HA 0.124 4.675 4.550 0.002 0.000 0.332 269 Y C 1.343 177.124 175.900 -0.198 0.000 1.243 269 Y CA 1.560 59.318 58.100 -0.570 0.000 1.537 269 Y CB 0.556 38.547 38.460 -0.781 0.000 1.265 269 Y HN 0.850 nan 8.280 nan 0.000 0.572 270 G N 2.166 110.689 108.800 -0.462 0.000 2.267 270 G HA2 -0.367 3.594 3.960 0.002 0.000 0.257 270 G HA3 -0.367 3.594 3.960 0.002 0.000 0.257 270 G C 0.966 175.725 174.900 -0.236 0.000 0.998 270 G CA 0.448 45.327 45.100 -0.369 0.000 0.620 270 G HN 0.789 nan 8.290 nan 0.000 0.529 271 C N 0.233 119.459 119.300 -0.124 0.000 2.520 271 C HA 0.532 4.993 4.460 0.002 0.000 0.291 271 C C 3.075 178.051 174.990 -0.022 0.000 1.364 271 C CA 1.499 60.469 59.018 -0.079 0.000 1.781 271 C CB -0.785 26.927 27.740 -0.046 0.000 2.171 271 C HN 0.749 nan 8.230 nan 0.000 0.516 272 G N -0.381 108.440 108.800 0.034 0.000 2.408 272 G HA2 0.153 4.115 3.960 0.002 0.000 0.215 272 G HA3 0.153 4.115 3.960 0.002 0.000 0.215 272 G C 0.530 175.489 174.900 0.098 0.000 1.156 272 G CA 1.538 46.681 45.100 0.071 0.000 0.793 272 G HN 0.752 nan 8.290 nan 0.000 0.535 273 C N -4.766 114.616 119.300 0.136 0.000 3.320 273 C HA 0.843 5.304 4.460 0.002 0.000 0.335 273 C C -1.630 173.514 174.990 0.257 0.000 1.430 273 C CA -1.713 57.406 59.018 0.168 0.000 1.271 273 C CB 1.103 28.938 27.740 0.158 0.000 1.609 273 C HN 0.378 nan 8.230 nan 0.000 0.457 274 W N 0.737 122.022 121.300 -0.025 0.000 3.419 274 W HA 0.596 5.257 4.660 0.002 0.000 0.298 274 W C -1.719 174.801 176.519 0.002 0.000 1.260 274 W CA 0.081 57.389 57.345 -0.061 0.000 1.199 274 W CB 1.922 31.300 29.460 -0.137 0.000 1.349 274 W HN 1.480 nan 8.180 nan 0.000 0.557 275 A N 3.367 125.950 122.820 -0.395 0.000 2.456 275 A HA 0.550 4.871 4.320 0.002 0.000 0.288 275 A C -1.744 175.655 177.584 -0.308 0.000 1.042 275 A CA -0.467 51.465 52.037 -0.176 0.000 0.738 275 A CB 1.977 20.920 19.000 -0.094 0.000 1.266 275 A HN 0.497 nan 8.150 nan 0.000 0.407 276 E N 2.501 122.673 120.200 -0.046 0.000 2.294 276 E HA 0.229 4.580 4.350 0.002 0.000 0.272 276 E C -0.868 175.778 176.600 0.077 0.000 0.896 276 E CA -0.422 55.987 56.400 0.015 0.000 0.802 276 E CB 1.074 30.908 29.700 0.223 0.000 1.267 276 E HN 0.860 nan 8.360 nan 0.000 0.406 277 N N 1.396 120.120 118.700 0.040 0.000 2.371 277 N HA 0.073 4.815 4.740 0.002 0.000 0.243 277 N C -0.318 175.227 175.510 0.059 0.000 1.287 277 N CA 0.173 53.251 53.050 0.046 0.000 0.911 277 N CB 0.668 39.166 38.487 0.019 0.000 1.142 277 N HN 0.381 nan 8.380 nan 0.000 0.451 278 T N 0.502 115.086 114.554 0.050 0.000 2.946 278 T HA 0.251 4.602 4.350 0.002 0.000 0.312 278 T C 0.561 175.262 174.700 0.003 0.000 1.066 278 T CA -0.156 61.963 62.100 0.031 0.000 1.138 278 T CB 0.644 69.514 68.868 0.004 0.000 1.014 278 T HN 0.661 nan 8.240 nan 0.000 0.544 279 G N -0.062 108.728 108.800 -0.017 0.000 2.782 279 G HA2 0.601 4.562 3.960 0.002 0.000 0.304 279 G HA3 0.601 4.562 3.960 0.002 0.000 0.304 279 G C 0.780 175.603 174.900 -0.129 0.000 1.315 279 G CA -0.162 44.902 45.100 -0.059 0.000 0.791 279 G HN 0.692 nan 8.290 nan 0.000 0.519 280 A N -0.791 121.878 122.820 -0.253 0.000 1.908 280 A HA -0.010 4.311 4.320 0.002 0.000 0.218 280 A C 1.516 178.881 177.584 -0.365 0.000 1.181 280 A CA 1.890 53.699 52.037 -0.381 0.000 0.627 280 A CB -0.678 17.957 19.000 -0.607 0.000 0.818 280 A HN 0.593 nan 8.150 nan 0.000 0.445 281 H N -1.548 117.515 119.070 -0.011 0.000 2.505 281 H HA 0.246 4.803 4.556 0.002 0.000 0.286 281 H C -0.212 175.108 175.328 -0.013 0.000 1.072 281 H CA -0.097 55.938 56.048 -0.021 0.000 1.141 281 H CB -0.254 29.491 29.762 -0.030 0.000 1.550 281 H HN 0.469 nan 8.280 nan 0.000 0.547 282 N N 1.444 120.169 118.700 0.041 0.000 2.725 282 N HA 0.108 4.850 4.740 0.002 0.000 0.248 282 N C -2.422 173.094 175.510 0.009 0.000 1.402 282 N CA -1.369 51.721 53.050 0.066 0.000 0.766 282 N CB 1.465 40.014 38.487 0.105 0.000 1.223 282 N HN -0.092 nan 8.380 nan 0.000 0.515 283 P HA -0.089 nan 4.420 nan 0.000 0.220 283 P C -0.769 176.328 177.300 -0.339 0.000 1.144 283 P CA 1.393 64.343 63.100 -0.250 0.000 0.800 283 P CB 0.025 31.497 31.700 -0.380 0.000 0.772 284 Y N -2.327 117.990 120.300 0.029 0.000 2.485 284 Y HA 0.416 4.967 4.550 0.002 0.000 0.345 284 Y C 0.605 176.535 175.900 0.051 0.000 0.998 284 Y CA -1.055 57.066 58.100 0.034 0.000 1.059 284 Y CB 1.277 39.757 38.460 0.033 0.000 1.234 284 Y HN -0.438 nan 8.280 nan 0.000 0.461 285 S N 1.677 117.514 115.700 0.228 0.000 2.465 285 S HA 0.500 4.971 4.470 0.002 0.000 0.279 285 S C -0.245 174.451 174.600 0.161 0.000 1.201 285 S CA -0.679 57.614 58.200 0.155 0.000 1.053 285 S CB 0.118 63.383 63.200 0.108 0.000 0.953 285 S HN 0.644 nan 8.310 nan 0.000 0.488 286 T N 0.008 114.662 114.554 0.166 0.000 2.893 286 T HA 0.861 5.212 4.350 0.002 0.000 0.291 286 T C -0.719 174.084 174.700 0.170 0.000 1.028 286 T CA -1.013 61.183 62.100 0.159 0.000 0.995 286 T CB 1.851 70.820 68.868 0.170 0.000 1.051 286 T HN 0.591 nan 8.240 nan 0.000 0.470 287 A N 1.788 124.701 122.820 0.154 0.000 2.422 287 A HA 0.810 5.132 4.320 0.002 0.000 0.302 287 A C -1.000 176.679 177.584 0.158 0.000 1.041 287 A CA -0.772 51.357 52.037 0.153 0.000 0.708 287 A CB 1.685 20.762 19.000 0.128 0.000 1.257 287 A HN 0.968 nan 8.150 nan 0.000 0.414 288 V N 0.669 120.686 119.914 0.171 0.000 2.925 288 V HA 0.850 4.971 4.120 0.002 0.000 0.311 288 V C -0.107 176.071 176.094 0.140 0.000 1.104 288 V CA -0.526 61.857 62.300 0.138 0.000 0.954 288 V CB 2.164 34.047 31.823 0.100 0.000 1.022 288 V HN 1.018 nan 8.190 nan 0.000 0.427 289 S N 1.713 117.493 115.700 0.133 0.000 2.548 289 S HA 0.821 5.292 4.470 0.002 0.000 0.276 289 S C -0.456 174.205 174.600 0.102 0.000 1.129 289 S CA -0.017 58.283 58.200 0.167 0.000 0.931 289 S CB 1.897 65.247 63.200 0.250 0.000 1.068 289 S HN 1.162 nan 8.310 nan 0.000 0.480 290 T N 0.532 115.131 114.554 0.074 0.000 2.927 290 T HA 0.884 5.235 4.350 0.002 0.000 0.286 290 T C -0.206 174.445 174.700 -0.083 0.000 1.040 290 T CA -0.736 61.323 62.100 -0.069 0.000 1.010 290 T CB 1.607 70.431 68.868 -0.073 0.000 1.177 290 T HN 0.684 nan 8.240 nan 0.000 0.546 291 S N -1.475 114.136 115.700 -0.149 0.000 2.587 291 S HA 0.775 5.246 4.470 0.002 0.000 0.269 291 S C -0.194 174.391 174.600 -0.025 0.000 1.154 291 S CA 0.540 58.696 58.200 -0.074 0.000 0.824 291 S CB 0.914 63.999 63.200 -0.191 0.000 1.118 291 S HN 2.349 nan 8.310 nan 0.000 0.462 292 G N 0.546 109.360 108.800 0.023 0.000 2.342 292 G HA2 -0.064 3.898 3.960 0.002 0.000 0.220 292 G HA3 -0.064 3.898 3.960 0.002 0.000 0.220 292 G C 0.031 174.961 174.900 0.050 0.000 1.243 292 G CA -0.258 44.880 45.100 0.063 0.000 1.083 292 G HN 1.778 nan 8.290 nan 0.000 0.500 293 C N 2.371 121.699 119.300 0.047 0.000 2.677 293 C HA 0.513 4.974 4.460 0.002 0.000 0.398 293 C C 2.352 177.318 174.990 -0.041 0.000 1.378 293 C CA 1.098 60.062 59.018 -0.090 0.000 1.543 293 C CB -0.887 26.616 27.740 -0.396 0.000 2.356 293 C HN 1.931 nan 8.230 nan 0.000 0.609 294 G N 4.480 113.266 108.800 -0.023 0.000 2.599 294 G HA2 -0.235 3.727 3.960 0.002 0.000 0.219 294 G HA3 -0.235 3.727 3.960 0.002 0.000 0.219 294 G C 1.399 176.321 174.900 0.037 0.000 1.193 294 G CA 1.109 46.221 45.100 0.019 0.000 0.778 294 G HN 0.852 nan 8.290 nan 0.000 0.589 295 E N 0.434 120.633 120.200 -0.001 0.000 2.118 295 E HA -0.150 4.201 4.350 0.002 0.000 0.195 295 E C 2.066 178.770 176.600 0.173 0.000 0.992 295 E CA 1.248 57.683 56.400 0.058 0.000 0.804 295 E CB -0.646 29.076 29.700 0.036 0.000 0.741 295 E HN 0.759 nan 8.360 nan 0.000 0.458 296 H N 0.255 119.377 119.070 0.088 0.000 2.353 296 H HA 0.000 4.557 4.556 0.002 0.000 0.300 296 H C 2.357 177.832 175.328 0.245 0.000 1.090 296 H CA 0.694 56.813 56.048 0.117 0.000 1.327 296 H CB 0.052 29.869 29.762 0.093 0.000 1.383 296 H HN 0.052 nan 8.280 nan 0.000 0.508 297 L N 0.035 121.467 121.223 0.349 0.000 2.156 297 L HA -0.126 4.215 4.340 0.002 0.000 0.208 297 L C 2.420 179.349 176.870 0.098 0.000 1.095 297 L CA 0.369 55.337 54.840 0.214 0.000 0.770 297 L CB -0.165 41.953 42.059 0.100 0.000 0.914 297 L HN 0.123 nan 8.230 nan 0.000 0.439 298 V N -0.322 119.643 119.914 0.086 0.000 2.270 298 V HA -0.201 3.920 4.120 0.002 0.000 0.245 298 V C 2.655 178.750 176.094 0.001 0.000 1.043 298 V CA 1.430 63.748 62.300 0.031 0.000 1.014 298 V CB -0.549 31.300 31.823 0.042 0.000 0.645 298 V HN 0.406 nan 8.190 nan 0.000 0.447 299 R N 0.998 121.523 120.500 0.043 0.000 2.159 299 R HA -0.117 4.224 4.340 0.002 0.000 0.237 299 R C 2.102 178.325 176.300 -0.129 0.000 1.131 299 R CA 1.799 57.899 56.100 -0.001 0.000 0.982 299 R CB -1.536 28.826 30.300 0.103 0.000 0.868 299 R HN 0.743 nan 8.270 nan 0.000 0.453 300 T N -2.159 112.371 114.554 -0.040 0.000 3.069 300 T HA 0.252 4.604 4.350 0.002 0.000 0.252 300 T C 0.951 175.564 174.700 -0.145 0.000 1.053 300 T CA -0.349 61.701 62.100 -0.082 0.000 0.964 300 T CB -0.306 68.645 68.868 0.139 0.000 1.005 300 T HN 0.207 nan 8.240 nan 0.000 0.532 301 I N 1.570 122.050 120.570 -0.149 0.000 6.272 301 I HA -0.262 3.910 4.170 0.002 0.000 0.126 301 I C 1.551 177.526 176.117 -0.237 0.000 1.619 301 I CA -0.090 61.088 61.300 -0.203 0.000 2.452 301 I CB -1.404 36.434 38.000 -0.268 0.000 3.064 301 I HN 0.385 nan 8.210 nan 0.000 0.279 302 L N 1.227 122.348 121.223 -0.170 0.000 1.997 302 L HA -0.320 4.021 4.340 0.002 0.000 0.216 302 L C 2.741 179.458 176.870 -0.254 0.000 1.074 302 L CA 2.607 57.321 54.840 -0.210 0.000 0.763 302 L CB -0.346 41.562 42.059 -0.251 0.000 0.890 302 L HN 0.729 nan 8.230 nan 0.000 0.434 303 A N -0.317 122.372 122.820 -0.218 0.000 1.873 303 A HA -0.310 4.011 4.320 0.002 0.000 0.218 303 A C 2.405 179.772 177.584 -0.362 0.000 1.193 303 A CA 2.195 54.121 52.037 -0.184 0.000 0.629 303 A CB -0.763 18.202 19.000 -0.059 0.000 0.826 303 A HN 0.447 nan 8.150 nan 0.000 0.447 304 R N -0.832 119.288 120.500 -0.632 0.000 2.092 304 R HA -0.166 4.175 4.340 0.002 0.000 0.231 304 R C 2.150 177.855 176.300 -0.990 0.000 1.119 304 R CA 1.707 57.066 56.100 -1.235 0.000 0.970 304 R CB -0.201 29.203 30.300 -1.494 0.000 0.864 304 R HN 0.554 nan 8.270 nan 0.000 0.440 305 E N 0.238 120.065 120.200 -0.621 0.000 2.077 305 E HA -0.163 4.188 4.350 0.002 0.000 0.193 305 E C 1.838 178.264 176.600 -0.290 0.000 0.989 305 E CA 1.684 57.831 56.400 -0.422 0.000 0.800 305 E CB -0.415 29.126 29.700 -0.266 0.000 0.746 305 E HN 0.351 nan 8.360 nan 0.000 0.452 306 C N -0.475 118.669 119.300 -0.259 0.000 2.429 306 C HA -0.066 4.395 4.460 0.002 0.000 0.277 306 C C 2.960 177.878 174.990 -0.120 0.000 1.262 306 C CA 1.184 60.104 59.018 -0.164 0.000 1.733 306 C CB -1.156 26.498 27.740 -0.144 0.000 2.010 306 C HN 0.516 nan 8.230 nan 0.000 0.483 307 S N -0.696 114.903 115.700 -0.169 0.000 2.370 307 S HA -0.189 4.283 4.470 0.002 0.000 0.226 307 S C 1.621 176.272 174.600 0.085 0.000 1.033 307 S CA 1.483 59.664 58.200 -0.032 0.000 1.011 307 S CB -0.526 62.639 63.200 -0.060 0.000 0.852 307 S HN 0.777 nan 8.310 nan 0.000 0.457 308 H N -0.028 118.956 119.070 -0.144 0.000 2.357 308 H HA 0.073 4.630 4.556 0.002 0.000 0.301 308 H C 2.495 177.794 175.328 -0.049 0.000 1.082 308 H CA 0.780 56.776 56.048 -0.087 0.000 1.342 308 H CB -0.151 29.530 29.762 -0.133 0.000 1.389 308 H HN 0.539 nan 8.280 nan 0.000 0.511 309 A N 1.164 124.018 122.820 0.056 0.000 1.972 309 A HA -0.107 4.214 4.320 0.002 0.000 0.219 309 A C 2.193 179.779 177.584 0.003 0.000 1.169 309 A CA 0.899 52.943 52.037 0.011 0.000 0.635 309 A CB -0.655 18.326 19.000 -0.032 0.000 0.810 309 A HN 0.295 nan 8.150 nan 0.000 0.446 310 L N -0.156 121.066 121.223 -0.003 0.000 2.633 310 L HA -0.105 4.236 4.340 0.002 0.000 0.235 310 L C 1.846 178.721 176.870 0.008 0.000 1.163 310 L CA 0.240 55.056 54.840 -0.040 0.000 0.859 310 L CB -0.205 41.823 42.059 -0.052 0.000 0.973 310 L HN 0.362 nan 8.230 nan 0.000 0.451 311 Q N -0.094 119.770 119.800 0.107 0.000 2.451 311 Q HA 0.176 4.517 4.340 0.002 0.000 0.206 311 Q C 0.948 177.090 176.000 0.237 0.000 0.947 311 Q CA 0.281 56.225 55.803 0.236 0.000 0.937 311 Q CB -0.067 28.763 28.738 0.153 0.000 1.025 311 Q HN 0.432 nan 8.270 nan 0.000 0.511 312 A N 0.756 123.646 122.820 0.118 0.000 2.259 312 A HA 0.112 4.433 4.320 0.002 0.000 0.278 312 A C 1.322 178.976 177.584 0.117 0.000 1.107 312 A CA -0.324 51.771 52.037 0.097 0.000 0.828 312 A CB 0.607 19.628 19.000 0.035 0.000 1.111 312 A HN 0.033 nan 8.150 nan 0.000 0.498 313 E N 0.129 120.388 120.200 0.098 0.000 2.031 313 E HA -0.157 4.194 4.350 0.002 0.000 0.193 313 E C -0.129 176.477 176.600 0.009 0.000 0.994 313 E CA 1.041 57.496 56.400 0.093 0.000 0.800 313 E CB -0.081 29.656 29.700 0.062 0.000 0.752 313 E HN 0.663 nan 8.360 nan 0.000 0.447 314 D N -0.093 120.300 120.400 -0.011 0.000 2.422 314 D HA 0.170 4.811 4.640 0.002 0.000 0.227 314 D C 0.585 176.850 176.300 -0.058 0.000 1.190 314 D CA 0.265 54.245 54.000 -0.032 0.000 0.905 314 D CB 1.123 41.916 40.800 -0.011 0.000 1.034 314 D HN 0.129 nan 8.370 nan 0.000 0.507 315 A N 4.644 127.399 122.820 -0.108 0.000 1.883 315 A HA -0.249 4.072 4.320 0.002 0.000 0.217 315 A C 2.082 179.602 177.584 -0.107 0.000 1.186 315 A CA 1.278 53.228 52.037 -0.144 0.000 0.624 315 A CB -0.687 18.191 19.000 -0.203 0.000 0.822 315 A HN 0.801 nan 8.150 nan 0.000 0.444 316 H N -0.570 118.400 119.070 -0.167 0.000 2.290 316 H HA -0.142 4.415 4.556 0.002 0.000 0.298 316 H C 1.998 177.252 175.328 -0.123 0.000 1.087 316 H CA 2.123 58.073 56.048 -0.163 0.000 1.291 316 H CB -0.095 29.566 29.762 -0.169 0.000 1.369 316 H HN 0.398 nan 8.280 nan 0.000 0.492 317 Q N 0.257 120.102 119.800 0.076 0.000 2.167 317 Q HA -0.015 4.326 4.340 0.002 0.000 0.202 317 Q C 2.479 178.445 176.000 -0.057 0.000 0.970 317 Q CA 1.036 56.855 55.803 0.026 0.000 0.855 317 Q CB -0.535 28.229 28.738 0.043 0.000 0.911 317 Q HN 0.566 nan 8.270 nan 0.000 0.438 318 A N 0.679 123.459 122.820 -0.067 0.000 1.902 318 A HA -0.165 4.157 4.320 0.002 0.000 0.217 318 A C 2.108 179.632 177.584 -0.100 0.000 1.181 318 A CA 1.318 53.312 52.037 -0.070 0.000 0.623 318 A CB -0.598 18.361 19.000 -0.068 0.000 0.818 318 A HN 0.328 nan 8.150 nan 0.000 0.443 319 L N -0.845 120.289 121.223 -0.149 0.000 2.027 319 L HA -0.063 4.278 4.340 0.002 0.000 0.206 319 L C 2.253 179.020 176.870 -0.171 0.000 1.074 319 L CA 1.894 56.633 54.840 -0.168 0.000 0.745 319 L CB -0.717 41.215 42.059 -0.212 0.000 0.898 319 L HN 0.359 nan 8.230 nan 0.000 0.433 320 L N -0.130 120.958 121.223 -0.226 0.000 2.013 320 L HA -0.248 4.093 4.340 0.002 0.000 0.212 320 L C 2.382 179.198 176.870 -0.090 0.000 1.073 320 L CA 1.934 56.666 54.840 -0.181 0.000 0.753 320 L CB -0.826 41.110 42.059 -0.205 0.000 0.890 320 L HN 0.408 nan 8.230 nan 0.000 0.432 321 E N -1.315 118.843 120.200 -0.070 0.000 2.118 321 E HA -0.205 4.146 4.350 0.002 0.000 0.195 321 E C 1.919 178.504 176.600 -0.025 0.000 0.992 321 E CA 1.839 58.217 56.400 -0.036 0.000 0.804 321 E CB -0.147 29.535 29.700 -0.029 0.000 0.741 321 E HN 0.583 nan 8.360 nan 0.000 0.458 322 T N 0.737 115.266 114.554 -0.042 0.000 2.777 322 T HA -0.111 4.240 4.350 0.002 0.000 0.266 322 T C 1.732 176.437 174.700 0.007 0.000 1.040 322 T CA 0.922 63.003 62.100 -0.032 0.000 1.141 322 T CB -0.015 68.809 68.868 -0.073 0.000 0.868 322 T HN 0.087 nan 8.240 nan 0.000 0.444 323 M N 1.198 120.790 119.600 -0.013 0.000 2.229 323 M HA 0.014 4.495 4.480 0.002 0.000 0.264 323 M C 2.249 178.630 176.300 0.135 0.000 1.063 323 M CA 1.286 56.622 55.300 0.060 0.000 1.114 323 M CB -0.943 31.652 32.600 -0.007 0.000 1.387 323 M HN 0.295 nan 8.290 nan 0.000 0.420 324 Q N -0.059 119.773 119.800 0.054 0.000 2.036 324 Q HA -0.012 4.329 4.340 0.002 0.000 0.195 324 Q C 1.790 177.813 176.000 0.039 0.000 0.971 324 Q CA 0.978 56.805 55.803 0.040 0.000 0.826 324 Q CB -0.204 28.538 28.738 0.007 0.000 0.896 324 Q HN 0.556 nan 8.270 nan 0.000 0.449 325 N N 0.662 119.381 118.700 0.031 0.000 2.207 325 N HA -0.057 4.684 4.740 0.002 0.000 0.182 325 N C 1.335 176.876 175.510 0.050 0.000 1.020 325 N CA 0.837 53.904 53.050 0.028 0.000 0.858 325 N CB 0.072 38.569 38.487 0.016 0.000 0.991 325 N HN 0.081 nan 8.380 nan 0.000 0.427 326 K N -0.565 119.876 120.400 0.068 0.000 2.404 326 K HA 0.137 4.458 4.320 0.002 0.000 0.194 326 K C 0.667 177.376 176.600 0.182 0.000 1.023 326 K CA 0.004 56.343 56.287 0.087 0.000 1.094 326 K CB 0.284 32.806 32.500 0.035 0.000 0.841 326 K HN 0.139 nan 8.250 nan 0.000 0.523 327 F N -0.035 119.900 119.950 -0.025 0.000 2.043 327 F HA 0.256 4.784 4.527 0.002 0.000 0.236 327 F C 1.758 177.538 175.800 -0.032 0.000 1.117 327 F CA -0.385 57.599 58.000 -0.027 0.000 1.263 327 F CB -0.378 38.604 39.000 -0.029 0.000 1.642 327 F HN -0.280 nan 8.300 nan 0.000 0.518 328 I N 0.381 120.921 120.570 -0.051 0.000 2.118 328 I HA -0.304 3.867 4.170 0.002 0.000 0.241 328 I C 1.283 177.316 176.117 -0.141 0.000 1.070 328 I CA 1.925 63.122 61.300 -0.172 0.000 1.327 328 I CB -0.561 37.417 38.000 -0.038 0.000 1.034 328 I HN 0.126 nan 8.210 nan 0.000 0.405 329 S N 0.296 115.961 115.700 -0.057 0.000 2.618 329 S HA 0.093 4.564 4.470 0.002 0.000 0.242 329 S C 0.532 175.116 174.600 -0.027 0.000 0.972 329 S CA -0.204 57.968 58.200 -0.046 0.000 1.004 329 S CB -0.088 63.098 63.200 -0.023 0.000 0.778 329 S HN 0.312 nan 8.310 nan 0.000 0.459 330 S N 2.576 118.262 115.700 -0.022 0.000 2.531 330 S HA 0.201 4.672 4.470 0.002 0.000 0.279 330 S C -1.712 172.899 174.600 0.019 0.000 1.305 330 S CA -1.433 56.799 58.200 0.054 0.000 1.058 330 S CB 0.784 64.050 63.200 0.111 0.000 0.899 330 S HN 0.066 nan 8.310 nan 0.000 0.493 331 P HA -0.010 nan 4.420 nan 0.000 0.222 331 P C 0.581 177.749 177.300 -0.219 0.000 1.147 331 P CA 0.989 63.998 63.100 -0.152 0.000 0.790 331 P CB 0.012 31.564 31.700 -0.246 0.000 0.780 332 F N -1.425 118.496 119.950 -0.048 0.000 2.451 332 F HA -0.005 4.523 4.527 0.002 0.000 0.299 332 F C 1.681 177.442 175.800 -0.065 0.000 1.101 332 F CA 1.052 59.028 58.000 -0.041 0.000 1.436 332 F CB -0.439 38.547 39.000 -0.023 0.000 1.074 332 F HN -0.141 nan 8.300 nan 0.000 0.553 333 L N -1.190 120.048 121.223 0.024 0.000 3.122 333 L HA 0.352 4.693 4.340 0.002 0.000 0.274 333 L C 1.957 178.748 176.870 -0.131 0.000 1.222 333 L CA -0.062 54.717 54.840 -0.102 0.000 1.028 333 L CB -0.198 41.705 42.059 -0.259 0.000 1.386 333 L HN 0.025 nan 8.230 nan 0.000 0.578 334 A N 0.037 122.798 122.820 -0.097 0.000 1.940 334 A HA -0.178 4.143 4.320 0.002 0.000 0.219 334 A C 2.297 179.834 177.584 -0.080 0.000 1.176 334 A CA 2.127 54.108 52.037 -0.094 0.000 0.631 334 A CB -0.283 18.662 19.000 -0.092 0.000 0.814 334 A HN 0.378 nan 8.150 nan 0.000 0.446 335 S N 0.102 115.762 115.700 -0.066 0.000 2.555 335 S HA 0.014 4.485 4.470 0.002 0.000 0.230 335 S C 0.347 174.922 174.600 -0.041 0.000 0.978 335 S CA 0.239 58.412 58.200 -0.044 0.000 0.934 335 S CB -0.123 63.061 63.200 -0.027 0.000 0.766 335 S HN 0.519 nan 8.310 nan 0.000 0.533 336 E N 2.172 122.327 120.200 -0.075 0.000 2.313 336 E HA 0.182 4.533 4.350 0.002 0.000 0.276 336 E C -0.569 175.988 176.600 -0.072 0.000 1.031 336 E CA -0.363 55.991 56.400 -0.077 0.000 0.857 336 E CB 0.777 30.354 29.700 -0.206 0.000 1.040 336 E HN 0.026 nan 8.360 nan 0.000 0.408 337 D N 1.644 122.029 120.400 -0.024 0.000 2.564 337 D HA 0.384 5.025 4.640 0.002 0.000 0.226 337 D C -0.232 176.066 176.300 -0.003 0.000 1.149 337 D CA -0.017 53.974 54.000 -0.015 0.000 0.994 337 D CB -0.336 40.466 40.800 0.004 0.000 1.029 337 D HN 0.575 nan 8.370 nan 0.000 0.517 338 G N 0.748 109.524 108.800 -0.040 0.000 3.069 338 G HA2 0.012 3.973 3.960 0.002 0.000 0.686 338 G HA3 0.012 3.973 3.960 0.002 0.000 0.686 338 G C -1.139 173.714 174.900 -0.079 0.000 1.161 338 G CA -0.565 44.522 45.100 -0.021 0.000 0.804 338 G HN 0.386 nan 8.290 nan 0.000 0.608 339 V N 3.216 123.041 119.914 -0.149 0.000 2.378 339 V HA 0.639 4.760 4.120 0.002 0.000 0.288 339 V C 0.480 176.576 176.094 0.004 0.000 1.016 339 V CA -0.671 61.424 62.300 -0.342 0.000 0.840 339 V CB 1.479 32.862 31.823 -0.732 0.000 0.994 339 V HN 0.697 nan 8.190 nan 0.000 0.431 340 L N 5.008 126.427 121.223 0.326 0.000 2.298 340 L HA 0.941 5.282 4.340 0.002 0.000 0.284 340 L C 0.532 177.702 176.870 0.499 0.000 1.013 340 L CA -0.071 54.985 54.840 0.360 0.000 0.824 340 L CB 1.589 43.791 42.059 0.238 0.000 1.221 340 L HN 0.796 nan 8.230 nan 0.000 0.418 341 G N 1.363 110.465 108.800 0.504 0.000 2.673 341 G HA2 0.672 4.633 3.960 0.002 0.000 0.292 341 G HA3 0.672 4.633 3.960 0.002 0.000 0.292 341 G C -1.516 173.448 174.900 0.106 0.000 1.450 341 G CA -0.388 44.883 45.100 0.285 0.000 0.837 341 G HN 0.706 nan 8.290 nan 0.000 0.505 342 G N -1.423 107.355 108.800 -0.037 0.000 2.659 342 G HA2 0.910 4.872 3.960 0.002 0.000 0.296 342 G HA3 0.910 4.872 3.960 0.002 0.000 0.296 342 G C -0.948 173.855 174.900 -0.162 0.000 1.369 342 G CA -0.040 45.037 45.100 -0.038 0.000 0.937 342 G HN 1.926 nan 8.290 nan 0.000 0.485 343 V N -0.975 118.880 119.914 -0.097 0.000 3.012 343 V HA 0.843 4.964 4.120 0.002 0.000 0.307 343 V C -0.570 175.548 176.094 0.039 0.000 1.166 343 V CA -1.195 61.047 62.300 -0.098 0.000 0.974 343 V CB 1.464 33.218 31.823 -0.115 0.000 1.040 343 V HN 1.182 nan 8.190 nan 0.000 0.428 344 I N 1.433 122.057 120.570 0.090 0.000 2.474 344 I HA 0.956 5.127 4.170 0.002 0.000 0.294 344 I C -0.923 175.303 176.117 0.181 0.000 1.005 344 I CA -0.984 60.452 61.300 0.226 0.000 1.113 344 I CB 2.007 40.189 38.000 0.303 0.000 1.289 344 I HN 0.470 nan 8.210 nan 0.000 0.436 345 V N 6.383 126.413 119.914 0.194 0.000 2.789 345 V HA 0.567 4.688 4.120 0.002 0.000 0.311 345 V C -0.697 175.507 176.094 0.183 0.000 1.073 345 V CA -0.668 61.715 62.300 0.137 0.000 0.921 345 V CB 2.379 34.228 31.823 0.043 0.000 1.009 345 V HN 0.731 nan 8.190 nan 0.000 0.426 346 L N 4.876 126.194 121.223 0.158 0.000 2.438 346 L HA 0.758 5.099 4.340 0.002 0.000 0.270 346 L C -0.808 176.118 176.870 0.094 0.000 0.972 346 L CA -0.461 54.483 54.840 0.174 0.000 0.831 346 L CB 1.618 43.823 42.059 0.244 0.000 1.273 346 L HN 0.741 nan 8.230 nan 0.000 0.405 347 R N 3.090 123.611 120.500 0.035 0.000 2.538 347 R HA 0.694 5.035 4.340 0.002 0.000 0.292 347 R C -1.336 174.971 176.300 0.012 0.000 1.008 347 R CA -0.217 55.877 56.100 -0.010 0.000 0.896 347 R CB 2.016 32.216 30.300 -0.168 0.000 1.187 347 R HN 0.836 nan 8.270 nan 0.000 0.440 348 S N 2.074 117.828 115.700 0.091 0.000 2.704 348 S HA 0.853 5.325 4.470 0.002 0.000 0.296 348 S C -0.447 174.268 174.600 0.192 0.000 1.138 348 S CA -0.462 57.804 58.200 0.110 0.000 0.875 348 S CB 1.666 64.921 63.200 0.091 0.000 1.151 348 S HN 0.989 nan 8.310 nan 0.000 0.500 365 L N 4.967 126.214 121.223 0.039 0.000 2.255 365 L HA 0.607 4.948 4.340 0.002 0.000 0.289 365 L C -0.751 176.122 176.870 0.005 0.000 1.046 365 L CA -0.054 54.798 54.840 0.020 0.000 0.816 365 L CB 1.468 43.544 42.059 0.030 0.000 1.197 365 L HN 0.292 nan 8.230 nan 0.000 0.427 366 V N 5.262 125.153 119.914 -0.038 0.000 2.347 366 V HA 0.408 4.529 4.120 0.002 0.000 0.280 366 V C -0.104 175.916 176.094 -0.124 0.000 1.021 366 V CA -0.638 61.616 62.300 -0.078 0.000 0.847 366 V CB 1.183 32.911 31.823 -0.158 0.000 0.990 366 V HN 0.705 nan 8.190 nan 0.000 0.444 367 E N 5.259 125.383 120.200 -0.127 0.000 2.134 367 E HA 0.543 4.894 4.350 0.002 0.000 0.278 367 E C -1.075 175.432 176.600 -0.155 0.000 0.959 367 E CA -0.413 55.850 56.400 -0.228 0.000 0.783 367 E CB 1.566 31.126 29.700 -0.232 0.000 1.095 367 E HN 0.642 nan 8.360 nan 0.000 0.399 368 F N 1.805 121.625 119.950 -0.217 0.000 2.520 368 F HA 0.740 5.268 4.527 0.002 0.000 0.322 368 F C -1.420 174.305 175.800 -0.125 0.000 1.103 368 F CA -1.230 56.712 58.000 -0.097 0.000 0.926 368 F CB 0.678 39.672 39.000 -0.010 0.000 1.154 368 F HN 0.122 nan 8.300 nan 0.000 0.453 369 L N 2.763 124.022 121.223 0.059 0.000 2.479 369 L HA 0.695 5.036 4.340 0.002 0.000 0.255 369 L C -1.464 175.483 176.870 0.128 0.000 1.026 369 L CA -0.673 54.072 54.840 -0.157 0.000 0.842 369 L CB 2.002 43.897 42.059 -0.273 0.000 1.444 369 L HN 0.909 nan 8.230 nan 0.000 0.409 370 W N -0.167 121.175 121.300 0.069 0.000 3.032 370 W HA 0.907 5.568 4.660 0.002 0.000 0.335 370 W C -0.850 175.694 176.519 0.042 0.000 1.154 370 W CA -1.021 56.374 57.345 0.083 0.000 1.204 370 W CB 1.539 31.096 29.460 0.161 0.000 1.416 370 W HN 0.565 nan 8.180 nan 0.000 0.521 371 S N 1.469 117.304 115.700 0.224 0.000 2.556 371 S HA 0.791 5.263 4.470 0.002 0.000 0.271 371 S C -1.521 173.171 174.600 0.153 0.000 1.135 371 S CA -0.595 57.648 58.200 0.070 0.000 0.858 371 S CB 0.859 64.009 63.200 -0.084 0.000 1.114 371 S HN 1.128 nan 8.310 nan 0.000 0.468 372 H N -1.125 117.988 119.070 0.071 0.000 3.037 372 H HA 0.558 5.115 4.556 0.002 0.000 0.336 372 H C 0.026 175.417 175.328 0.103 0.000 1.323 372 H CA -0.236 55.854 56.048 0.071 0.000 1.159 372 H CB 0.867 30.675 29.762 0.078 0.000 1.882 372 H HN 0.459 nan 8.280 nan 0.000 0.535 373 T N -1.768 112.955 114.554 0.283 0.000 3.044 373 T HA 0.191 4.542 4.350 0.002 0.000 0.260 373 T C 0.516 175.393 174.700 0.295 0.000 1.019 373 T CA 0.383 62.626 62.100 0.239 0.000 0.921 373 T CB -0.566 68.469 68.868 0.278 0.000 1.053 373 T HN 0.903 nan 8.240 nan 0.000 0.533 374 T N -0.608 114.180 114.554 0.390 0.000 2.849 374 T HA 0.399 4.750 4.350 0.002 0.000 0.284 374 T C 1.045 175.927 174.700 0.304 0.000 1.004 374 T CA -0.561 61.727 62.100 0.313 0.000 1.021 374 T CB 1.690 70.674 68.868 0.194 0.000 1.013 374 T HN 0.174 nan 8.240 nan 0.000 0.527 375 E N 0.626 120.929 120.200 0.172 0.000 2.070 375 E HA -0.113 4.238 4.350 0.002 0.000 0.197 375 E C 0.806 177.441 176.600 0.059 0.000 1.004 375 E CA 1.621 58.022 56.400 0.001 0.000 0.805 375 E CB 0.046 29.557 29.700 -0.316 0.000 0.744 375 E HN 0.845 nan 8.360 nan 0.000 0.451 376 S N -1.799 113.865 115.700 -0.061 0.000 2.688 376 S HA 0.589 5.060 4.470 0.002 0.000 0.275 376 S C -0.788 173.519 174.600 -0.488 0.000 1.175 376 S CA -1.058 56.984 58.200 -0.264 0.000 0.818 376 S CB 2.108 65.304 63.200 -0.007 0.000 1.157 376 S HN 0.142 nan 8.310 nan 0.000 0.482 377 M N 1.003 120.318 119.600 -0.475 0.000 2.389 377 M HA 0.483 4.964 4.480 0.002 0.000 0.291 377 M C -2.067 174.061 176.300 -0.287 0.000 1.128 377 M CA -0.485 54.589 55.300 -0.377 0.000 0.942 377 M CB 1.632 33.984 32.600 -0.413 0.000 1.783 377 M HN 1.089 nan 8.290 nan 0.000 0.501 378 C N 5.435 124.579 119.300 -0.261 0.000 2.350 378 C HA 0.922 5.383 4.460 0.002 0.000 0.348 378 C C -0.448 174.430 174.990 -0.186 0.000 1.260 378 C CA -0.032 58.859 59.018 -0.211 0.000 1.966 378 C CB 0.431 28.083 27.740 -0.146 0.000 2.380 378 C HN 0.736 nan 8.230 nan 0.000 0.535 379 V N 3.692 123.468 119.914 -0.229 0.000 3.007 379 V HA 1.034 5.155 4.120 0.002 0.000 0.311 379 V C -0.171 175.844 176.094 -0.133 0.000 1.120 379 V CA -0.089 62.088 62.300 -0.205 0.000 0.980 379 V CB 1.501 33.049 31.823 -0.458 0.000 1.033 379 V HN 1.248 nan 8.190 nan 0.000 0.429 380 G N 2.102 110.860 108.800 -0.070 0.000 2.701 380 G HA2 0.770 4.732 3.960 0.002 0.000 0.300 380 G HA3 0.770 4.732 3.960 0.002 0.000 0.300 380 G C -1.624 173.242 174.900 -0.057 0.000 1.410 380 G CA -0.609 44.425 45.100 -0.111 0.000 1.014 380 G HN 1.694 nan 8.290 nan 0.000 0.509 381 Y N -0.406 119.777 120.300 -0.194 0.000 2.562 381 Y HA 0.864 5.415 4.550 0.002 0.000 0.345 381 Y C -0.616 175.070 175.900 -0.357 0.000 1.045 381 Y CA -1.879 56.007 58.100 -0.358 0.000 1.028 381 Y CB 2.286 40.551 38.460 -0.325 0.000 1.297 381 Y HN 0.720 nan 8.280 nan 0.000 0.463 382 M N 2.423 121.747 119.600 -0.460 0.000 2.471 382 M HA 0.577 5.058 4.480 0.002 0.000 0.284 382 M C -1.887 174.261 176.300 -0.254 0.000 1.203 382 M CA -0.422 54.716 55.300 -0.271 0.000 0.915 382 M CB 2.418 34.889 32.600 -0.215 0.000 1.734 382 M HN 0.845 nan 8.290 nan 0.000 0.485 383 S N 1.619 117.358 115.700 0.065 0.000 2.509 383 S HA 0.756 5.227 4.470 0.002 0.000 0.297 383 S C 0.808 175.461 174.600 0.087 0.000 1.118 383 S CA 0.118 58.442 58.200 0.205 0.000 1.074 383 S CB 1.725 65.102 63.200 0.295 0.000 1.038 383 S HN 0.872 nan 8.310 nan 0.000 0.498 384 A N 3.402 126.275 122.820 0.088 0.000 2.019 384 A HA -0.046 4.275 4.320 0.002 0.000 0.219 384 A C 1.418 179.032 177.584 0.051 0.000 1.164 384 A CA 1.187 53.256 52.037 0.053 0.000 0.644 384 A CB -0.370 18.668 19.000 0.064 0.000 0.805 384 A HN 0.886 nan 8.150 nan 0.000 0.449 385 Q N -1.224 118.619 119.800 0.071 0.000 2.225 385 Q HA 0.151 4.492 4.340 0.002 0.000 0.259 385 Q C 0.102 176.141 176.000 0.064 0.000 0.872 385 Q CA 0.175 56.014 55.803 0.059 0.000 1.042 385 Q CB 0.343 29.119 28.738 0.064 0.000 1.142 385 Q HN 0.610 nan 8.270 nan 0.000 0.463 386 D N -0.001 120.436 120.400 0.061 0.000 2.531 386 D HA 0.111 4.752 4.640 0.002 0.000 0.263 386 D C 0.393 176.710 176.300 0.028 0.000 1.057 386 D CA 1.013 55.049 54.000 0.060 0.000 0.909 386 D CB 0.602 41.453 40.800 0.086 0.000 1.236 386 D HN 0.268 nan 8.370 nan 0.000 0.494 387 G N 1.902 110.709 108.800 0.011 0.000 3.276 387 G HA2 -0.186 3.775 3.960 0.002 0.000 0.679 387 G HA3 -0.186 3.775 3.960 0.002 0.000 0.679 387 G C -0.637 174.252 174.900 -0.020 0.000 0.911 387 G CA 0.262 45.359 45.100 -0.004 0.000 0.797 387 G HN 0.405 nan 8.290 nan 0.000 0.503 388 K N -1.062 119.316 120.400 -0.036 0.000 7.179 388 K HA 0.092 4.413 4.320 0.002 0.000 0.702 388 K C 0.618 177.165 176.600 -0.088 0.000 2.556 388 K CA 0.723 56.977 56.287 -0.054 0.000 1.884 388 K CB -0.723 31.753 32.500 -0.039 0.000 2.172 388 K HN 2.220 nan 8.250 nan 0.000 0.261 389 A N 3.236 125.984 122.820 -0.120 0.000 2.322 389 A HA 0.518 4.839 4.320 0.002 0.000 0.269 389 A C -0.432 177.016 177.584 -0.228 0.000 1.094 389 A CA -0.128 51.796 52.037 -0.188 0.000 0.807 389 A CB 0.664 19.553 19.000 -0.186 0.000 1.047 389 A HN 0.412 nan 8.150 nan 0.000 0.487 390 K N 1.026 121.189 120.400 -0.396 0.000 2.206 390 K HA 0.585 4.906 4.320 0.002 0.000 0.264 390 K C 0.013 176.361 176.600 -0.421 0.000 0.967 390 K CA -0.203 55.826 56.287 -0.430 0.000 0.844 390 K CB 1.709 33.828 32.500 -0.636 0.000 1.099 390 K HN 0.802 nan 8.250 nan 0.000 0.441 391 T N -0.824 113.612 114.554 -0.198 0.000 2.932 391 T HA 0.660 5.011 4.350 0.002 0.000 0.289 391 T C -1.108 173.612 174.700 0.032 0.000 1.039 391 T CA -0.735 61.303 62.100 -0.103 0.000 1.024 391 T CB 1.357 70.189 68.868 -0.059 0.000 1.090 391 T HN 0.654 nan 8.240 nan 0.000 0.496 392 H N 0.442 119.449 119.070 -0.105 0.000 3.129 392 H HA 0.445 5.002 4.556 0.002 0.000 0.342 392 H C -1.673 173.605 175.328 -0.083 0.000 1.092 392 H CA -1.033 54.981 56.048 -0.056 0.000 1.310 392 H CB 0.975 30.729 29.762 -0.013 0.000 1.932 392 H HN 0.654 nan 8.280 nan 0.000 0.507 393 I N 4.189 124.462 120.570 -0.494 0.000 2.287 393 I HA 0.154 4.325 4.170 0.002 0.000 0.290 393 I C 0.498 176.260 176.117 -0.592 0.000 1.069 393 I CA -0.033 61.042 61.300 -0.376 0.000 1.237 393 I CB 0.357 38.297 38.000 -0.099 0.000 1.418 393 I HN 0.526 nan 8.210 nan 0.000 0.481 394 S N 8.122 123.579 115.700 -0.405 0.000 2.528 394 S HA 0.445 4.916 4.470 0.002 0.000 0.277 394 S C 0.010 174.679 174.600 0.115 0.000 1.297 394 S CA -0.388 57.802 58.200 -0.016 0.000 1.052 394 S CB 0.559 63.976 63.200 0.361 0.000 0.917 394 S HN 0.532 nan 8.310 nan 0.000 0.492 395 R N 3.361 123.973 120.500 0.187 0.000 2.795 395 R HA 0.442 4.783 4.340 0.002 0.000 0.275 395 R C -0.779 175.634 176.300 0.188 0.000 0.981 395 R CA -0.891 55.294 56.100 0.142 0.000 0.917 395 R CB 1.303 31.563 30.300 -0.066 0.000 1.202 395 R HN 0.587 nan 8.270 nan 0.000 0.469 396 L N 2.915 124.242 121.223 0.174 0.000 2.456 396 L HA 0.211 4.552 4.340 0.002 0.000 0.272 396 L C -1.819 175.067 176.870 0.027 0.000 1.189 396 L CA -1.617 53.267 54.840 0.073 0.000 0.846 396 L CB 0.175 42.274 42.059 0.066 0.000 1.111 396 L HN 0.229 nan 8.230 nan 0.000 0.475 397 P HA 0.060 nan 4.420 nan 0.000 0.268 397 P C -2.453 174.847 177.300 0.000 0.000 1.208 397 P CA -0.737 62.369 63.100 0.010 0.000 0.777 397 P CB -0.190 31.514 31.700 0.006 0.000 0.875 398 P HA 0.058 nan 4.420 nan 0.000 0.265 398 P C 0.989 178.287 177.300 -0.004 0.000 1.193 398 P CA 1.304 64.400 63.100 -0.007 0.000 0.765 398 P CB 0.074 31.771 31.700 -0.004 0.000 0.823 399 G N 1.911 110.708 108.800 -0.005 0.000 2.234 399 G HA2 -0.238 3.723 3.960 0.002 0.000 0.260 399 G HA3 -0.238 3.723 3.960 0.002 0.000 0.260 399 G C 0.465 175.366 174.900 0.002 0.000 0.987 399 G CA 0.052 45.151 45.100 -0.001 0.000 0.625 399 G HN 0.869 nan 8.290 nan 0.000 0.532 400 A N 0.129 122.950 122.820 0.001 0.000 2.440 400 A HA 0.647 4.968 4.320 0.002 0.000 0.251 400 A C 0.520 178.111 177.584 0.013 0.000 1.089 400 A CA 0.348 52.389 52.037 0.007 0.000 0.779 400 A CB 0.930 19.933 19.000 0.005 0.000 1.022 400 A HN 1.141 nan 8.150 nan 0.000 0.492 401 V N 2.596 122.523 119.914 0.022 0.000 2.432 401 V HA 0.458 4.579 4.120 0.002 0.000 0.275 401 V C 1.005 177.135 176.094 0.060 0.000 1.043 401 V CA -0.257 62.065 62.300 0.037 0.000 0.925 401 V CB 0.806 32.651 31.823 0.037 0.000 0.985 401 V HN 1.123 nan 8.190 nan 0.000 0.466 402 A N 4.003 126.874 122.820 0.085 0.000 2.540 402 A HA 0.499 4.820 4.320 0.002 0.000 0.239 402 A C 1.549 179.221 177.584 0.147 0.000 1.061 402 A CA 0.653 52.775 52.037 0.143 0.000 0.758 402 A CB -0.418 18.716 19.000 0.224 0.000 0.991 402 A HN 2.188 nan 8.150 nan 0.000 0.502 403 G N 0.801 109.687 108.800 0.144 0.000 2.179 403 G HA2 -0.231 3.730 3.960 0.002 0.000 0.260 403 G HA3 -0.231 3.730 3.960 0.002 0.000 0.260 403 G C 0.568 175.490 174.900 0.038 0.000 0.977 403 G CA 0.749 45.910 45.100 0.102 0.000 0.641 403 G HN 0.757 nan 8.290 nan 0.000 0.533 404 Q N -0.678 119.148 119.800 0.042 0.000 2.179 404 Q HA 0.259 4.600 4.340 0.002 0.000 0.244 404 Q C 1.034 177.044 176.000 0.016 0.000 0.808 404 Q CA 1.122 56.933 55.803 0.014 0.000 0.955 404 Q CB 1.190 29.938 28.738 0.015 0.000 1.141 404 Q HN 1.004 nan 8.270 nan 0.000 0.485 405 S N -1.074 114.644 115.700 0.031 0.000 2.704 405 S HA 0.803 5.274 4.470 0.002 0.000 0.296 405 S C -0.299 174.312 174.600 0.019 0.000 1.138 405 S CA -0.697 57.514 58.200 0.018 0.000 0.875 405 S CB 2.250 65.457 63.200 0.011 0.000 1.151 405 S HN -0.126 nan 8.310 nan 0.000 0.500 406 V N 0.341 120.247 119.914 -0.013 0.000 2.769 406 V HA 0.900 5.022 4.120 0.002 0.000 0.312 406 V C -0.155 175.869 176.094 -0.116 0.000 1.061 406 V CA -0.514 61.754 62.300 -0.054 0.000 0.931 406 V CB 1.600 33.397 31.823 -0.042 0.000 1.010 406 V HN 1.322 nan 8.190 nan 0.000 0.433 407 A N 4.324 127.002 122.820 -0.237 0.000 2.371 407 A HA 0.935 5.256 4.320 0.002 0.000 0.311 407 A C -1.117 176.329 177.584 -0.230 0.000 1.068 407 A CA -0.524 51.358 52.037 -0.258 0.000 0.744 407 A CB 1.306 20.033 19.000 -0.454 0.000 1.239 407 A HN 0.925 nan 8.150 nan 0.000 0.435 408 I N 1.318 121.797 120.570 -0.152 0.000 2.644 408 I HA 0.583 4.754 4.170 0.002 0.000 0.291 408 I C -1.266 174.707 176.117 -0.241 0.000 1.180 408 I CA -0.164 61.004 61.300 -0.220 0.000 1.040 408 I CB 1.904 39.718 38.000 -0.311 0.000 1.255 408 I HN 0.860 nan 8.210 nan 0.000 0.422 409 E N 4.303 124.176 120.200 -0.544 0.000 2.429 409 E HA 0.862 5.213 4.350 0.002 0.000 0.276 409 E C -0.791 175.073 176.600 -1.226 0.000 0.953 409 E CA -0.968 55.015 56.400 -0.695 0.000 0.787 409 E CB 2.542 31.971 29.700 -0.452 0.000 1.307 409 E HN 0.849 nan 8.360 nan 0.000 0.458 410 G N -0.593 107.633 108.800 -0.957 0.000 2.341 410 G HA2 0.627 4.588 3.960 0.002 0.000 0.299 410 G HA3 0.627 4.588 3.960 0.002 0.000 0.299 410 G C -1.039 173.359 174.900 -0.836 0.000 1.274 410 G CA -0.037 44.464 45.100 -0.999 0.000 0.853 410 G HN 0.760 nan 8.290 nan 0.000 0.493 411 G N -2.113 105.913 108.800 -1.289 0.000 2.554 411 G HA2 0.819 4.780 3.960 0.002 0.000 0.306 411 G HA3 0.819 4.780 3.960 0.002 0.000 0.306 411 G C -1.075 173.149 174.900 -1.127 0.000 1.320 411 G CA 0.717 45.194 45.100 -1.038 0.000 0.800 411 G HN 2.006 nan 8.290 nan 0.000 0.481 412 V N -3.264 116.329 119.914 -0.535 0.000 3.074 412 V HA 0.900 5.022 4.120 0.002 0.000 0.314 412 V C -0.439 175.639 176.094 -0.026 0.000 1.117 412 V CA -0.973 61.156 62.300 -0.284 0.000 1.014 412 V CB 1.240 32.954 31.823 -0.182 0.000 1.057 412 V HN 1.709 nan 8.190 nan 0.000 0.438 413 C N 3.122 122.410 119.300 -0.019 0.000 3.006 413 C HA 0.736 5.197 4.460 0.002 0.000 0.359 413 C C -0.673 174.314 174.990 -0.006 0.000 1.103 413 C CA -0.443 58.588 59.018 0.022 0.000 1.286 413 C CB 1.573 29.285 27.740 -0.046 0.000 1.694 413 C HN 1.300 nan 8.230 nan 0.000 0.511 414 R N 4.549 125.067 120.500 0.030 0.000 2.310 414 R HA 0.728 5.069 4.340 0.002 0.000 0.324 414 R C -1.216 175.117 176.300 0.056 0.000 0.955 414 R CA -0.476 55.644 56.100 0.033 0.000 0.830 414 R CB 0.676 30.994 30.300 0.030 0.000 1.154 414 R HN 0.698 nan 8.270 nan 0.000 0.458 415 L N 2.596 123.856 121.223 0.062 0.000 2.431 415 L HA 0.500 4.841 4.340 0.002 0.000 0.260 415 L C 0.239 177.153 176.870 0.074 0.000 1.098 415 L CA 0.002 54.893 54.840 0.085 0.000 0.800 415 L CB 1.365 43.489 42.059 0.108 0.000 1.210 415 L HN 0.712 nan 8.230 nan 0.000 0.465 416 E N 0.000 120.248 120.200 0.079 0.000 2.725 416 E HA 0.000 4.351 4.350 0.002 0.000 0.291 416 E CA 0.000 56.439 56.400 0.065 0.000 0.976 416 E CB 0.000 29.728 29.700 0.047 0.000 0.812 416 E HN 0.000 nan 8.360 nan 0.000 0.440