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_B DATA FIRST_RESID 41 DATA SEQUENCE GGFVLVHAGA GYHSESKAKE YKHVCKRACQ KAIEKLQAGA LATDAVTAAL DATA SEQUENCE VELEDSPFTN AGMGSNLNLL GEIECDASIM DGKSLNFGAV GALSGIKNPV DATA SEQUENCE SVANRLLCEG QKGKLSXXRI PPCFLVGEGA YRWAVDHGIP SCXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXTVGAVVV DATA SEQUENCE DHEGNVAAAV SSGGLALKHP GRVGQAALYG CGCWAENTGA HNPYSTAVST DATA SEQUENCE SGCGEHLVRT ILARECSHAL QAEDAHQALL ETMQNKFISS PFLASEDGVL DATA SEQUENCE GGVIVLRSCR CXXXXXXXXX XQTLLVEFLW 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 3.958 3.960 -0.004 0.000 0.244 41 G C 0.000 175.020 174.900 0.201 0.000 0.946 41 G CA 0.000 45.208 45.100 0.179 0.000 0.502 42 G N -1.130 107.772 108.800 0.170 0.000 2.352 42 G HA2 0.593 4.551 3.960 -0.004 0.000 0.305 42 G HA3 0.593 4.551 3.960 -0.004 0.000 0.305 42 G C -2.002 173.025 174.900 0.212 0.000 1.537 42 G CA -0.293 44.897 45.100 0.151 0.000 0.959 42 G HN 1.751 nan 8.290 nan 0.000 0.668 43 F N 0.496 120.453 119.950 0.012 0.000 2.619 43 F HA 0.824 5.349 4.527 -0.004 0.000 0.308 43 F C -1.043 174.742 175.800 -0.024 0.000 1.097 43 F CA -0.894 57.098 58.000 -0.013 0.000 0.953 43 F CB 2.322 41.311 39.000 -0.019 0.000 1.287 43 F HN 0.824 nan 8.300 nan 0.000 0.446 44 V N 6.440 125.709 119.914 -1.076 0.000 2.971 44 V HA 0.843 4.961 4.120 -0.004 0.000 0.309 44 V C -2.346 173.191 176.094 -0.930 0.000 1.130 44 V CA -0.649 61.230 62.300 -0.702 0.000 0.964 44 V CB 2.055 33.660 31.823 -0.363 0.000 1.029 44 V HN 0.878 nan 8.190 nan 0.000 0.427 45 L N 7.107 128.086 121.223 -0.408 0.000 2.436 45 L HA 0.937 5.275 4.340 -0.004 0.000 0.268 45 L C -0.908 175.938 176.870 -0.040 0.000 0.974 45 L CA -0.164 54.585 54.840 -0.151 0.000 0.826 45 L CB 1.982 44.099 42.059 0.098 0.000 1.291 45 L HN 0.879 nan 8.230 nan 0.000 0.406 46 V N 1.172 121.074 119.914 -0.019 0.000 3.160 46 V HA 0.906 5.023 4.120 -0.004 0.000 0.310 46 V C -1.333 174.761 176.094 -0.000 0.000 1.181 46 V CA -0.326 61.944 62.300 -0.050 0.000 1.047 46 V CB 1.922 33.673 31.823 -0.120 0.000 1.068 46 V HN 1.231 nan 8.190 nan 0.000 0.441 47 H N 0.175 119.210 119.070 -0.059 0.000 3.012 47 H HA 0.919 5.473 4.556 -0.004 0.000 0.367 47 H C -0.525 174.739 175.328 -0.106 0.000 1.211 47 H CA -0.411 55.578 56.048 -0.098 0.000 1.139 47 H CB 1.941 31.654 29.762 -0.081 0.000 1.838 47 H HN 1.225 nan 8.280 nan 0.000 0.550 48 A N 1.411 124.208 122.820 -0.038 0.000 2.579 48 A HA 0.613 4.931 4.320 -0.004 0.000 0.254 48 A C 0.607 178.018 177.584 -0.287 0.000 0.873 48 A CA 0.089 52.060 52.037 -0.111 0.000 1.106 48 A CB -0.530 18.442 19.000 -0.047 0.000 1.222 48 A HN 1.672 nan 8.150 nan 0.000 0.470 49 G N -0.330 108.316 108.800 -0.255 0.000 4.300 49 G HA2 0.494 4.451 3.960 -0.004 0.000 0.230 49 G HA3 0.494 4.451 3.960 -0.004 0.000 0.230 49 G C 0.055 174.770 174.900 -0.309 0.000 3.208 49 G CA 0.289 45.126 45.100 -0.437 0.000 0.792 49 G HN 1.306 nan 8.290 nan 0.000 0.307 50 A N 0.391 123.091 122.820 -0.200 0.000 2.496 50 A HA 0.740 5.058 4.320 -0.004 0.000 0.278 50 A C 1.176 178.673 177.584 -0.146 0.000 1.137 50 A CA 1.467 53.386 52.037 -0.197 0.000 0.805 50 A CB 0.072 18.961 19.000 -0.186 0.000 1.077 50 A HN 1.939 nan 8.150 nan 0.000 0.513 51 G N 1.428 110.151 108.800 -0.128 0.000 2.539 51 G HA2 0.365 4.322 3.960 -0.004 0.000 0.138 51 G HA3 0.365 4.322 3.960 -0.004 0.000 0.138 51 G C -0.757 174.141 174.900 -0.004 0.000 1.148 51 G CA -0.735 44.279 45.100 -0.145 0.000 1.057 51 G HN 0.507 nan 8.290 nan 0.000 0.511 52 Y N 0.944 121.279 120.300 0.059 0.000 2.497 52 Y HA 0.382 4.930 4.550 -0.004 0.000 0.334 52 Y C 0.954 176.923 175.900 0.115 0.000 1.199 52 Y CA -0.269 57.883 58.100 0.087 0.000 1.425 52 Y CB 0.658 39.163 38.460 0.075 0.000 1.291 52 Y HN 0.600 nan 8.280 nan 0.000 0.562 53 H N 1.678 120.872 119.070 0.207 0.000 2.610 53 H HA 0.257 4.811 4.556 -0.004 0.000 0.336 53 H C -0.812 174.592 175.328 0.127 0.000 1.087 53 H CA -0.321 55.802 56.048 0.125 0.000 1.405 53 H CB 1.162 30.976 29.762 0.086 0.000 1.460 53 H HN 0.475 nan 8.280 nan 0.000 0.538 54 S N 4.045 119.473 115.700 -0.453 0.000 2.620 54 S HA 0.075 4.543 4.470 -0.004 0.000 0.244 54 S C -0.612 173.761 174.600 -0.378 0.000 1.192 54 S CA -0.845 57.177 58.200 -0.296 0.000 1.148 54 S CB 0.194 63.370 63.200 -0.041 0.000 1.106 54 S HN 0.843 nan 8.310 nan 0.000 0.474 55 E N 3.648 123.627 120.200 -0.367 0.000 2.053 55 E HA 0.405 4.753 4.350 -0.004 0.000 0.297 55 E C 0.709 177.239 176.600 -0.117 0.000 1.173 55 E CA 0.679 56.964 56.400 -0.192 0.000 1.219 55 E CB -0.687 28.973 29.700 -0.067 0.000 1.103 55 E HN 0.848 nan 8.360 nan 0.000 0.476 56 S N 3.473 119.094 115.700 -0.131 0.000 2.210 56 S HA 0.032 4.500 4.470 -0.004 0.000 0.182 56 S C 1.068 175.567 174.600 -0.168 0.000 0.786 56 S CA -0.075 58.057 58.200 -0.114 0.000 1.744 56 S CB 0.047 nan 63.200 nan 0.000 1.206 56 S HN 0.227 nan 8.310 nan 0.000 0.528 57 K N 0.553 120.828 120.400 -0.209 0.000 2.554 57 K HA 0.609 4.927 4.320 -0.004 0.000 0.211 57 K C 1.524 177.886 176.600 -0.396 0.000 1.226 57 K CA 0.933 56.989 56.287 -0.384 0.000 1.025 57 K CB 0.272 32.580 32.500 -0.318 0.000 1.021 57 K HN 0.308 nan 8.250 nan 0.000 0.600 58 A N 1.352 124.076 122.820 -0.159 0.000 1.929 58 A HA -0.104 4.214 4.320 -0.004 0.000 0.216 58 A C 1.928 179.487 177.584 -0.042 0.000 1.176 58 A CA 1.303 53.339 52.037 -0.001 0.000 0.628 58 A CB -0.221 18.776 19.000 -0.006 0.000 0.816 58 A HN 0.267 nan 8.150 nan 0.000 0.444 59 K N -0.426 119.900 120.400 -0.123 0.000 2.155 59 K HA -0.129 4.188 4.320 -0.004 0.000 0.203 59 K C 1.721 178.224 176.600 -0.163 0.000 1.052 59 K CA 1.249 57.468 56.287 -0.114 0.000 0.948 59 K CB -0.032 32.389 32.500 -0.132 0.000 0.728 59 K HN 0.340 nan 8.250 nan 0.000 0.448 60 E N 0.053 120.040 120.200 -0.354 0.000 2.051 60 E HA -0.192 4.155 4.350 -0.004 0.000 0.192 60 E C 1.998 178.446 176.600 -0.253 0.000 0.991 60 E CA 1.280 57.367 56.400 -0.521 0.000 0.799 60 E CB -0.390 28.590 29.700 -1.199 0.000 0.748 60 E HN 0.388 nan 8.360 nan 0.000 0.449 61 Y N 1.449 121.670 120.300 -0.131 0.000 2.181 61 Y HA -0.128 4.419 4.550 -0.004 0.000 0.288 61 Y C 2.347 178.212 175.900 -0.058 0.000 1.146 61 Y CA 1.010 59.072 58.100 -0.064 0.000 1.164 61 Y CB -0.387 38.040 38.460 -0.055 0.000 0.982 61 Y HN 0.012 nan 8.280 nan 0.000 0.515 62 K N -1.047 119.414 120.400 0.102 0.000 2.026 62 K HA -0.245 4.073 4.320 -0.004 0.000 0.208 62 K C 1.974 178.585 176.600 0.019 0.000 1.048 62 K CA 1.735 58.042 56.287 0.034 0.000 0.929 62 K CB -0.475 32.036 32.500 0.018 0.000 0.713 62 K HN 0.327 nan 8.250 nan 0.000 0.439 63 H N 0.820 119.856 119.070 -0.056 0.000 2.319 63 H HA -0.129 4.425 4.556 -0.004 0.000 0.297 63 H C 1.900 177.205 175.328 -0.039 0.000 1.097 63 H CA 1.847 57.859 56.048 -0.060 0.000 1.285 63 H CB -0.362 29.347 29.762 -0.090 0.000 1.368 63 H HN 0.010 nan 8.280 nan 0.000 0.495 64 V N -0.612 119.236 119.914 -0.109 0.000 2.548 64 V HA -0.204 3.914 4.120 -0.004 0.000 0.249 64 V C 2.469 178.489 176.094 -0.122 0.000 1.055 64 V CA 1.853 64.073 62.300 -0.135 0.000 1.065 64 V CB -0.852 30.990 31.823 0.031 0.000 0.681 64 V HN 0.765 nan 8.190 nan 0.000 0.462 65 C N 0.020 119.274 119.300 -0.076 0.000 2.429 65 C HA -0.130 4.327 4.460 -0.004 0.000 0.277 65 C C 2.646 177.556 174.990 -0.133 0.000 1.262 65 C CA 1.706 60.669 59.018 -0.092 0.000 1.733 65 C CB -1.028 26.668 27.740 -0.073 0.000 2.010 65 C HN 0.681 nan 8.230 nan 0.000 0.483 66 K N 0.589 120.900 120.400 -0.149 0.000 2.026 66 K HA -0.160 4.158 4.320 -0.004 0.000 0.208 66 K C 2.294 178.792 176.600 -0.169 0.000 1.048 66 K CA 1.422 57.614 56.287 -0.160 0.000 0.929 66 K CB -0.203 32.212 32.500 -0.141 0.000 0.713 66 K HN 0.448 nan 8.250 nan 0.000 0.439 67 R N -0.059 120.311 120.500 -0.217 0.000 2.081 67 R HA -0.090 4.248 4.340 -0.004 0.000 0.235 67 R C 2.426 178.646 176.300 -0.134 0.000 1.131 67 R CA 1.167 57.154 56.100 -0.188 0.000 0.960 67 R CB -0.353 29.800 30.300 -0.245 0.000 0.856 67 R HN 0.266 nan 8.270 nan 0.000 0.436 68 A N 0.799 123.541 122.820 -0.130 0.000 1.883 68 A HA -0.211 4.107 4.320 -0.004 0.000 0.217 68 A C 2.430 179.946 177.584 -0.113 0.000 1.186 68 A CA 1.623 53.596 52.037 -0.108 0.000 0.624 68 A CB -0.934 18.003 19.000 -0.106 0.000 0.822 68 A HN 0.462 nan 8.150 nan 0.000 0.444 69 C N -0.892 118.329 119.300 -0.132 0.000 2.413 69 C HA -0.154 4.304 4.460 -0.004 0.000 0.276 69 C C 2.915 177.833 174.990 -0.120 0.000 1.248 69 C CA 1.226 60.156 59.018 -0.147 0.000 1.742 69 C CB -1.535 26.100 27.740 -0.175 0.000 2.017 69 C HN 0.688 nan 8.230 nan 0.000 0.481 70 Q N 0.498 120.235 119.800 -0.106 0.000 2.096 70 Q HA -0.222 4.115 4.340 -0.004 0.000 0.204 70 Q C 2.169 178.130 176.000 -0.065 0.000 0.982 70 Q CA 1.484 57.239 55.803 -0.080 0.000 0.850 70 Q CB -0.165 28.527 28.738 -0.076 0.000 0.901 70 Q HN 0.496 nan 8.270 nan 0.000 0.422 71 K N 0.494 120.853 120.400 -0.068 0.000 2.148 71 K HA -0.039 4.279 4.320 -0.004 0.000 0.204 71 K C 1.779 178.348 176.600 -0.051 0.000 1.050 71 K CA 1.151 57.407 56.287 -0.053 0.000 0.942 71 K CB -0.438 32.031 32.500 -0.052 0.000 0.724 71 K HN 0.235 nan 8.250 nan 0.000 0.446 72 A N 0.736 123.515 122.820 -0.067 0.000 1.898 72 A HA -0.110 4.208 4.320 -0.004 0.000 0.216 72 A C 1.933 179.484 177.584 -0.055 0.000 1.181 72 A CA 1.217 53.214 52.037 -0.067 0.000 0.620 72 A CB -0.415 18.528 19.000 -0.095 0.000 0.819 72 A HN 0.125 nan 8.150 nan 0.000 0.442 73 I N 0.080 120.615 120.570 -0.060 0.000 2.252 73 I HA -0.168 4.000 4.170 -0.004 0.000 0.245 73 I C 2.283 178.390 176.117 -0.017 0.000 1.102 73 I CA 1.338 62.617 61.300 -0.036 0.000 1.385 73 I CB -1.619 36.358 38.000 -0.039 0.000 1.064 73 I HN 0.455 nan 8.210 nan 0.000 0.414 74 E N 0.583 120.770 120.200 -0.023 0.000 2.085 74 E HA -0.222 4.126 4.350 -0.004 0.000 0.194 74 E C 2.157 178.753 176.600 -0.007 0.000 0.994 74 E CA 1.015 57.407 56.400 -0.013 0.000 0.801 74 E CB 0.059 29.748 29.700 -0.019 0.000 0.743 74 E HN 0.243 nan 8.360 nan 0.000 0.453 75 K N 0.419 120.811 120.400 -0.013 0.000 2.057 75 K HA -0.134 4.184 4.320 -0.004 0.000 0.207 75 K C 2.095 178.696 176.600 0.001 0.000 1.049 75 K CA 0.681 56.963 56.287 -0.009 0.000 0.931 75 K CB -0.319 32.171 32.500 -0.017 0.000 0.714 75 K HN 0.091 nan 8.250 nan 0.000 0.440 76 L N 1.688 122.912 121.223 0.002 0.000 2.093 76 L HA -0.122 4.216 4.340 -0.004 0.000 0.208 76 L C 2.205 179.102 176.870 0.045 0.000 1.085 76 L CA 1.584 56.435 54.840 0.018 0.000 0.755 76 L CB -0.507 41.562 42.059 0.017 0.000 0.904 76 L HN 0.205 nan 8.230 nan 0.000 0.435 77 Q N -1.373 118.448 119.800 0.035 0.000 2.291 77 Q HA -0.043 4.295 4.340 -0.004 0.000 0.205 77 Q C 1.788 177.809 176.000 0.034 0.000 0.970 77 Q CA 1.079 56.907 55.803 0.040 0.000 0.876 77 Q CB -0.160 28.593 28.738 0.026 0.000 0.935 77 Q HN 0.537 nan 8.270 nan 0.000 0.455 78 A N 0.019 122.854 122.820 0.025 0.000 2.251 78 A HA 0.349 4.667 4.320 -0.004 0.000 0.209 78 A C 1.305 178.906 177.584 0.027 0.000 1.187 78 A CA 0.593 52.642 52.037 0.021 0.000 0.823 78 A CB -0.145 18.862 19.000 0.011 0.000 0.846 78 A HN 0.394 nan 8.150 nan 0.000 0.486 79 G N -1.662 107.163 108.800 0.041 0.000 2.149 79 G HA2 0.117 4.074 3.960 -0.004 0.000 0.235 79 G HA3 0.117 4.074 3.960 -0.004 0.000 0.235 79 G C 0.352 175.270 174.900 0.030 0.000 1.018 79 G CA 0.330 45.459 45.100 0.049 0.000 0.728 79 G HN 1.505 nan 8.290 nan 0.000 0.508 80 A N -0.597 122.234 122.820 0.017 0.000 2.286 80 A HA 0.838 5.155 4.320 -0.004 0.000 0.286 80 A C 0.825 178.406 177.584 -0.006 0.000 1.097 80 A CA -0.431 51.609 52.037 0.005 0.000 0.821 80 A CB 0.565 19.564 19.000 -0.000 0.000 1.076 80 A HN 0.888 nan 8.150 nan 0.000 0.490 81 L N 0.627 121.844 121.223 -0.009 0.000 2.473 81 L HA 0.237 4.574 4.340 -0.004 0.000 0.268 81 L C 1.911 178.767 176.870 -0.025 0.000 1.215 81 L CA 0.173 55.002 54.840 -0.019 0.000 0.823 81 L CB 0.331 42.382 42.059 -0.013 0.000 1.099 81 L HN 0.894 nan 8.230 nan 0.000 0.483 82 A N 1.224 124.024 122.820 -0.032 0.000 1.940 82 A HA -0.169 4.148 4.320 -0.004 0.000 0.219 82 A C 2.158 179.727 177.584 -0.024 0.000 1.176 82 A CA 2.301 54.320 52.037 -0.029 0.000 0.631 82 A CB -0.792 18.191 19.000 -0.027 0.000 0.814 82 A HN 0.910 nan 8.150 nan 0.000 0.446 83 T N 0.287 114.828 114.554 -0.022 0.000 2.746 83 T HA -0.120 4.227 4.350 -0.004 0.000 0.267 83 T C 1.457 176.143 174.700 -0.022 0.000 1.039 83 T CA 1.483 63.569 62.100 -0.023 0.000 1.142 83 T CB -0.386 68.469 68.868 -0.021 0.000 0.866 83 T HN 0.523 nan 8.240 nan 0.000 0.444 84 D N 1.309 121.698 120.400 -0.018 0.000 2.178 84 D HA 0.005 4.643 4.640 -0.004 0.000 0.202 84 D C 2.327 178.614 176.300 -0.022 0.000 0.974 84 D CA 1.002 54.992 54.000 -0.016 0.000 0.841 84 D CB -0.226 40.568 40.800 -0.010 0.000 0.953 84 D HN 0.413 nan 8.370 nan 0.000 0.478 85 A N 1.189 123.994 122.820 -0.025 0.000 1.898 85 A HA -0.127 4.191 4.320 -0.004 0.000 0.216 85 A C 2.525 180.085 177.584 -0.041 0.000 1.181 85 A CA 1.786 53.804 52.037 -0.032 0.000 0.620 85 A CB -0.754 18.227 19.000 -0.032 0.000 0.819 85 A HN 0.234 nan 8.150 nan 0.000 0.442 86 V N -2.986 116.906 119.914 -0.038 0.000 2.548 86 V HA -0.120 3.998 4.120 -0.004 0.000 0.249 86 V C 2.125 178.192 176.094 -0.044 0.000 1.055 86 V CA 2.503 64.777 62.300 -0.043 0.000 1.065 86 V CB -1.671 30.132 31.823 -0.033 0.000 0.681 86 V HN 0.384 nan 8.190 nan 0.000 0.462 87 T N 1.308 115.841 114.554 -0.036 0.000 2.777 87 T HA -0.014 4.334 4.350 -0.004 0.000 0.266 87 T C 2.193 176.874 174.700 -0.033 0.000 1.040 87 T CA 1.993 64.073 62.100 -0.033 0.000 1.141 87 T CB -0.547 68.307 68.868 -0.024 0.000 0.868 87 T HN 0.742 nan 8.240 nan 0.000 0.444 88 A N 1.401 124.201 122.820 -0.032 0.000 1.933 88 A HA 0.155 4.473 4.320 -0.004 0.000 0.218 88 A C 2.621 180.179 177.584 -0.044 0.000 1.175 88 A CA 1.818 53.835 52.037 -0.033 0.000 0.628 88 A CB -1.047 17.935 19.000 -0.031 0.000 0.814 88 A HN 0.503 nan 8.150 nan 0.000 0.444 89 A N -0.412 122.375 122.820 -0.055 0.000 1.902 89 A HA -0.019 4.299 4.320 -0.004 0.000 0.217 89 A C 2.058 179.600 177.584 -0.069 0.000 1.181 89 A CA 1.507 53.502 52.037 -0.071 0.000 0.623 89 A CB -0.462 18.486 19.000 -0.086 0.000 0.818 89 A HN 0.393 nan 8.150 nan 0.000 0.443 90 L N -0.278 120.907 121.223 -0.064 0.000 2.093 90 L HA -0.112 4.226 4.340 -0.004 0.000 0.208 90 L C 2.620 179.466 176.870 -0.040 0.000 1.085 90 L CA 1.280 56.083 54.840 -0.061 0.000 0.755 90 L CB -1.182 40.843 42.059 -0.056 0.000 0.904 90 L HN 0.252 nan 8.230 nan 0.000 0.435 91 V N 0.163 120.058 119.914 -0.032 0.000 2.332 91 V HA -0.283 3.834 4.120 -0.004 0.000 0.248 91 V C 2.626 178.710 176.094 -0.017 0.000 1.055 91 V CA 1.915 64.204 62.300 -0.019 0.000 1.038 91 V CB -0.363 31.451 31.823 -0.015 0.000 0.651 91 V HN 0.401 nan 8.190 nan 0.000 0.450 92 E N 0.014 120.197 120.200 -0.028 0.000 2.077 92 E HA -0.197 4.151 4.350 -0.004 0.000 0.193 92 E C 1.967 178.557 176.600 -0.018 0.000 0.989 92 E CA 1.317 57.700 56.400 -0.028 0.000 0.800 92 E CB -0.279 29.392 29.700 -0.049 0.000 0.746 92 E HN 0.309 nan 8.360 nan 0.000 0.452 93 L N 1.151 122.356 121.223 -0.029 0.000 2.017 93 L HA -0.109 4.229 4.340 -0.004 0.000 0.208 93 L C 2.197 179.075 176.870 0.013 0.000 1.073 93 L CA 1.867 56.698 54.840 -0.015 0.000 0.745 93 L CB -1.337 40.688 42.059 -0.056 0.000 0.894 93 L HN 0.282 nan 8.230 nan 0.000 0.432 94 E N -0.346 119.854 120.200 0.001 0.000 2.058 94 E HA -0.237 4.111 4.350 -0.004 0.000 0.194 94 E C 1.653 178.265 176.600 0.021 0.000 0.997 94 E CA 1.316 57.723 56.400 0.012 0.000 0.801 94 E CB -0.119 29.584 29.700 0.005 0.000 0.746 94 E HN 0.470 nan 8.360 nan 0.000 0.450 95 D N 0.742 121.152 120.400 0.018 0.000 2.265 95 D HA -0.085 4.553 4.640 -0.004 0.000 0.208 95 D C 0.824 177.146 176.300 0.037 0.000 0.977 95 D CA 0.531 54.543 54.000 0.021 0.000 0.871 95 D CB -0.259 40.552 40.800 0.017 0.000 0.925 95 D HN -0.045 nan 8.370 nan 0.000 0.485 96 S N 1.687 117.427 115.700 0.067 0.000 2.498 96 S HA 0.051 4.519 4.470 -0.004 0.000 0.281 96 S C -1.425 173.220 174.600 0.076 0.000 1.265 96 S CA -1.258 57.020 58.200 0.130 0.000 1.071 96 S CB 1.188 64.503 63.200 0.192 0.000 0.894 96 S HN -0.041 nan 8.310 nan 0.000 0.491 97 P HA -0.037 nan 4.420 nan 0.000 0.231 97 P C 0.458 177.525 177.300 -0.389 0.000 1.158 97 P CA 0.867 63.813 63.100 -0.258 0.000 0.763 97 P CB -0.109 31.344 31.700 -0.412 0.000 0.805 98 F N 0.284 120.224 119.950 -0.017 0.000 2.749 98 F HA 0.095 4.620 4.527 -0.004 0.000 0.300 98 F C 1.531 177.382 175.800 0.085 0.000 1.103 98 F CA 0.185 58.155 58.000 -0.050 0.000 1.342 98 F CB -0.686 38.181 39.000 -0.223 0.000 1.098 98 F HN -0.140 nan 8.300 nan 0.000 0.586 99 T N -2.251 112.454 114.554 0.252 0.000 2.907 99 T HA 0.158 4.505 4.350 -0.004 0.000 0.284 99 T C 0.129 174.907 174.700 0.130 0.000 1.004 99 T CA -0.868 61.383 62.100 0.252 0.000 1.063 99 T CB 1.431 70.412 68.868 0.189 0.000 0.992 99 T HN 0.216 nan 8.240 nan 0.000 0.483 100 N N 1.609 120.377 118.700 0.113 0.000 3.124 100 N HA 0.416 5.154 4.740 -0.004 0.000 0.284 100 N C -0.665 174.872 175.510 0.045 0.000 1.209 100 N CA -0.458 52.631 53.050 0.064 0.000 1.149 100 N CB -0.451 38.067 38.487 0.053 0.000 1.434 100 N HN 0.876 nan 8.380 nan 0.000 0.529 101 A N 0.944 123.788 122.820 0.039 0.000 2.590 101 A HA 0.575 4.893 4.320 -0.004 0.000 0.296 101 A C 0.485 178.083 177.584 0.023 0.000 1.050 101 A CA -0.161 51.893 52.037 0.028 0.000 0.697 101 A CB 0.655 19.668 19.000 0.021 0.000 1.277 101 A HN 0.643 nan 8.150 nan 0.000 0.411 102 G N 1.631 110.443 108.800 0.020 0.000 2.602 102 G HA2 -0.095 3.863 3.960 -0.004 0.000 0.306 102 G HA3 -0.095 3.863 3.960 -0.004 0.000 0.306 102 G C 0.552 175.458 174.900 0.011 0.000 1.301 102 G CA 0.435 45.546 45.100 0.018 0.000 0.974 102 G HN 1.514 nan 8.290 nan 0.000 0.547 103 M N 2.021 121.624 119.600 0.005 0.000 2.408 103 M HA 0.294 4.772 4.480 -0.004 0.000 0.363 103 M C 1.647 177.933 176.300 -0.022 0.000 1.636 103 M CA 1.906 57.200 55.300 -0.009 0.000 1.029 103 M CB -0.972 31.621 32.600 -0.012 0.000 2.068 103 M HN 2.347 nan 8.290 nan 0.000 0.466 104 G N 2.983 111.764 108.800 -0.033 0.000 2.144 104 G HA2 -0.186 3.772 3.960 -0.004 0.000 0.218 104 G HA3 -0.186 3.772 3.960 -0.004 0.000 0.218 104 G C 0.262 175.151 174.900 -0.018 0.000 0.988 104 G CA 0.156 45.227 45.100 -0.048 0.000 0.659 104 G HN 0.649 nan 8.290 nan 0.000 0.522 105 S N 0.735 116.433 115.700 -0.003 0.000 2.576 105 S HA 0.341 4.809 4.470 -0.004 0.000 0.272 105 S C 0.700 175.303 174.600 0.005 0.000 1.352 105 S CA -0.399 57.807 58.200 0.010 0.000 1.021 105 S CB 0.403 63.611 63.200 0.014 0.000 0.887 105 S HN 0.445 nan 8.310 nan 0.000 0.542 106 N N 1.397 120.105 118.700 0.013 0.000 2.483 106 N HA 0.116 4.853 4.740 -0.004 0.000 0.264 106 N C -0.599 174.914 175.510 0.005 0.000 1.197 106 N CA -0.156 52.900 53.050 0.011 0.000 0.927 106 N CB -0.102 38.394 38.487 0.016 0.000 1.065 106 N HN 0.294 nan 8.380 nan 0.000 0.461 107 L N 2.725 123.948 121.223 0.000 0.000 2.426 107 L HA 0.053 4.391 4.340 -0.004 0.000 0.271 107 L C 1.206 178.074 176.870 -0.004 0.000 1.169 107 L CA -0.097 54.740 54.840 -0.005 0.000 0.836 107 L CB 0.005 42.058 42.059 -0.010 0.000 1.112 107 L HN 0.614 nan 8.230 nan 0.000 0.465 108 N N 2.175 120.870 118.700 -0.009 0.000 2.374 108 N HA 0.023 4.760 4.740 -0.004 0.000 0.284 108 N C 0.837 176.332 175.510 -0.025 0.000 1.280 108 N CA -0.428 52.615 53.050 -0.011 0.000 0.963 108 N CB -0.142 38.337 38.487 -0.014 0.000 1.141 108 N HN 0.437 nan 8.380 nan 0.000 0.565 109 L N -1.408 119.791 121.223 -0.041 0.000 2.187 109 L HA 0.045 4.382 4.340 -0.004 0.000 0.213 109 L C 1.394 178.225 176.870 -0.065 0.000 1.100 109 L CA 1.516 56.322 54.840 -0.056 0.000 0.765 109 L CB -0.680 41.321 42.059 -0.096 0.000 0.904 109 L HN 0.578 nan 8.230 nan 0.000 0.437 110 L N -0.394 120.785 121.223 -0.072 0.000 2.607 110 L HA 0.395 4.733 4.340 -0.004 0.000 0.228 110 L C 1.522 178.366 176.870 -0.043 0.000 1.123 110 L CA 0.760 55.563 54.840 -0.063 0.000 0.890 110 L CB -0.406 41.609 42.059 -0.075 0.000 1.103 110 L HN 0.367 nan 8.230 nan 0.000 0.468 111 G N -0.533 108.247 108.800 -0.035 0.000 2.136 111 G HA2 -0.239 3.719 3.960 -0.004 0.000 0.242 111 G HA3 -0.239 3.719 3.960 -0.004 0.000 0.242 111 G C 0.255 175.139 174.900 -0.027 0.000 0.989 111 G CA 0.104 45.188 45.100 -0.026 0.000 0.682 111 G HN 0.395 nan 8.290 nan 0.000 0.522 112 E N -1.022 119.160 120.200 -0.029 0.000 2.281 112 E HA 0.698 5.046 4.350 -0.004 0.000 0.262 112 E C -0.068 176.521 176.600 -0.019 0.000 0.933 112 E CA -1.124 55.260 56.400 -0.028 0.000 0.809 112 E CB 1.766 31.444 29.700 -0.036 0.000 1.242 112 E HN 0.214 nan 8.360 nan 0.000 0.418 113 I N 1.710 122.270 120.570 -0.016 0.000 2.315 113 I HA 0.198 4.366 4.170 -0.004 0.000 0.291 113 I C -0.314 175.804 176.117 0.002 0.000 1.006 113 I CA -0.035 61.263 61.300 -0.004 0.000 1.265 113 I CB 0.886 38.885 38.000 -0.002 0.000 1.387 113 I HN 0.318 nan 8.210 nan 0.000 0.475 114 E N 5.610 125.817 120.200 0.012 0.000 2.218 114 E HA 0.442 4.789 4.350 -0.004 0.000 0.263 114 E C -1.505 175.116 176.600 0.035 0.000 0.879 114 E CA -0.609 55.805 56.400 0.024 0.000 0.762 114 E CB 2.132 31.846 29.700 0.024 0.000 1.166 114 E HN 0.546 nan 8.360 nan 0.000 0.415 115 C N 2.168 121.495 119.300 0.045 0.000 2.529 115 C HA 0.551 5.009 4.460 -0.004 0.000 0.329 115 C C -0.509 174.520 174.990 0.064 0.000 1.194 115 C CA -0.922 58.125 59.018 0.049 0.000 1.779 115 C CB 1.054 28.820 27.740 0.043 0.000 2.322 115 C HN 0.676 nan 8.230 nan 0.000 0.500 116 D N 0.669 121.107 120.400 0.063 0.000 2.481 116 D HA 0.783 5.421 4.640 -0.004 0.000 0.244 116 D C -0.553 175.778 176.300 0.052 0.000 1.057 116 D CA 0.163 54.210 54.000 0.079 0.000 0.848 116 D CB 1.992 42.842 40.800 0.083 0.000 1.388 116 D HN 0.905 nan 8.370 nan 0.000 0.475 117 A N 0.714 123.559 122.820 0.042 0.000 2.594 117 A HA 0.694 5.012 4.320 -0.004 0.000 0.296 117 A C -1.041 176.516 177.584 -0.046 0.000 1.061 117 A CA -0.650 51.390 52.037 0.004 0.000 0.689 117 A CB 1.378 20.376 19.000 -0.003 0.000 1.280 117 A HN 0.573 nan 8.150 nan 0.000 0.406 118 S N 0.476 116.135 115.700 -0.069 0.000 2.607 118 S HA 0.881 5.348 4.470 -0.004 0.000 0.273 118 S C -0.893 173.617 174.600 -0.150 0.000 1.148 118 S CA -0.517 57.566 58.200 -0.196 0.000 0.833 118 S CB 1.526 64.675 63.200 -0.084 0.000 1.130 118 S HN 1.978 nan 8.310 nan 0.000 0.470 119 I N 0.917 121.324 120.570 -0.272 0.000 2.827 119 I HA 0.692 4.860 4.170 -0.004 0.000 0.298 119 I C -1.861 174.217 176.117 -0.066 0.000 1.235 119 I CA -1.061 60.167 61.300 -0.120 0.000 1.021 119 I CB 2.150 40.078 38.000 -0.121 0.000 1.259 119 I HN 0.987 nan 8.210 nan 0.000 0.427 120 M N 5.427 125.042 119.600 0.026 0.000 2.501 120 M HA 0.436 4.913 4.480 -0.004 0.000 0.293 120 M C -2.200 174.083 176.300 -0.028 0.000 1.192 120 M CA -0.464 54.868 55.300 0.054 0.000 0.886 120 M CB 2.016 34.634 32.600 0.031 0.000 1.710 120 M HN 0.600 nan 8.290 nan 0.000 0.457 121 D N 1.946 122.323 120.400 -0.038 0.000 2.344 121 D HA 0.483 5.120 4.640 -0.004 0.000 0.239 121 D C 0.933 177.191 176.300 -0.070 0.000 1.064 121 D CA 0.017 53.991 54.000 -0.044 0.000 0.829 121 D CB 1.786 42.572 40.800 -0.024 0.000 1.129 121 D HN 0.705 nan 8.370 nan 0.000 0.506 122 G N 3.634 112.397 108.800 -0.061 0.000 2.422 122 G HA2 -0.251 3.707 3.960 -0.004 0.000 0.218 122 G HA3 -0.251 3.707 3.960 -0.004 0.000 0.218 122 G C 1.318 176.200 174.900 -0.030 0.000 1.140 122 G CA 0.603 45.669 45.100 -0.057 0.000 0.775 122 G HN 0.498 nan 8.290 nan 0.000 0.545 123 K N 0.830 121.219 120.400 -0.019 0.000 1.973 123 K HA -0.091 4.226 4.320 -0.004 0.000 0.210 123 K C 2.867 179.463 176.600 -0.007 0.000 1.045 123 K CA 1.732 58.014 56.287 -0.008 0.000 0.937 123 K CB -0.211 32.285 32.500 -0.007 0.000 0.721 123 K HN 0.397 nan 8.250 nan 0.000 0.438 124 S N 0.320 116.014 115.700 -0.010 0.000 2.470 124 S HA 0.015 4.483 4.470 -0.004 0.000 0.225 124 S C 1.172 175.765 174.600 -0.011 0.000 1.006 124 S CA 0.714 58.911 58.200 -0.005 0.000 0.934 124 S CB -0.280 62.920 63.200 -0.000 0.000 0.778 124 S HN 0.482 nan 8.310 nan 0.000 0.517 125 L N 0.120 121.324 121.223 -0.032 0.000 4.560 125 L HA -0.218 4.120 4.340 -0.004 0.000 0.415 125 L C 0.350 177.209 176.870 -0.019 0.000 1.123 125 L CA 0.371 55.175 54.840 -0.060 0.000 0.991 125 L CB -2.582 39.453 42.059 -0.041 0.000 2.127 125 L HN 0.515 nan 8.230 nan 0.000 0.765 126 N N -0.539 118.166 118.700 0.010 0.000 2.424 126 N HA 0.596 5.334 4.740 -0.004 0.000 0.257 126 N C -0.576 175.017 175.510 0.140 0.000 1.250 126 N CA -0.355 52.727 53.050 0.053 0.000 0.946 126 N CB 0.752 39.256 38.487 0.028 0.000 1.175 126 N HN 0.148 nan 8.380 nan 0.000 0.477 127 F N -0.319 119.608 119.950 -0.039 0.000 2.613 127 F HA 0.652 5.176 4.527 -0.004 0.000 0.310 127 F C -0.652 175.128 175.800 -0.034 0.000 1.085 127 F CA -0.370 57.622 58.000 -0.014 0.000 0.945 127 F CB 1.867 40.918 39.000 0.084 0.000 1.298 127 F HN 0.408 nan 8.300 nan 0.000 0.455 128 G N 2.096 110.382 108.800 -0.857 0.000 2.731 128 G HA2 0.808 4.765 3.960 -0.004 0.000 0.298 128 G HA3 0.808 4.765 3.960 -0.004 0.000 0.298 128 G C -2.277 172.059 174.900 -0.941 0.000 1.424 128 G CA -0.362 44.327 45.100 -0.685 0.000 1.029 128 G HN 1.195 nan 8.290 nan 0.000 0.518 129 A N 0.308 122.803 122.820 -0.543 0.000 2.612 129 A HA 0.923 5.241 4.320 -0.004 0.000 0.293 129 A C -0.861 176.770 177.584 0.079 0.000 1.075 129 A CA -0.282 51.578 52.037 -0.295 0.000 0.680 129 A CB 1.727 20.515 19.000 -0.354 0.000 1.279 129 A HN 2.228 nan 8.150 nan 0.000 0.411 130 V N -1.229 118.762 119.914 0.128 0.000 2.789 130 V HA 0.997 5.115 4.120 -0.004 0.000 0.311 130 V C 0.027 176.293 176.094 0.287 0.000 1.073 130 V CA 0.014 62.423 62.300 0.183 0.000 0.921 130 V CB 1.378 33.233 31.823 0.052 0.000 1.009 130 V HN 1.869 nan 8.190 nan 0.000 0.426 131 G N 1.543 110.517 108.800 0.291 0.000 2.524 131 G HA2 0.756 4.713 3.960 -0.004 0.000 0.310 131 G HA3 0.756 4.713 3.960 -0.004 0.000 0.310 131 G C 0.344 175.310 174.900 0.110 0.000 1.279 131 G CA -0.309 44.949 45.100 0.263 0.000 0.974 131 G HN 2.359 nan 8.290 nan 0.000 0.484 132 A N -0.308 122.572 122.820 0.100 0.000 2.640 132 A HA -0.146 4.172 4.320 -0.004 0.000 0.300 132 A C 0.173 177.788 177.584 0.052 0.000 1.499 132 A CA 0.999 53.075 52.037 0.064 0.000 0.759 132 A CB -1.739 17.293 19.000 0.052 0.000 1.048 132 A HN 1.820 nan 8.150 nan 0.000 0.450 133 L N 1.182 122.443 121.223 0.064 0.000 2.275 133 L HA 0.742 5.079 4.340 -0.004 0.000 0.288 133 L C 0.429 177.338 176.870 0.065 0.000 1.046 133 L CA 0.812 55.697 54.840 0.075 0.000 0.805 133 L CB 1.527 43.639 42.059 0.089 0.000 1.193 133 L HN 0.904 nan 8.230 nan 0.000 0.426 134 S N 2.169 117.902 115.700 0.055 0.000 2.634 134 S HA 0.854 5.322 4.470 -0.004 0.000 0.296 134 S C 0.577 175.195 174.600 0.030 0.000 1.104 134 S CA -0.203 58.009 58.200 0.020 0.000 0.920 134 S CB 1.584 64.765 63.200 -0.031 0.000 1.111 134 S HN 1.601 nan 8.310 nan 0.000 0.493 135 G N -0.069 108.741 108.800 0.016 0.000 2.205 135 G HA2 -0.185 3.773 3.960 -0.004 0.000 0.261 135 G HA3 -0.185 3.773 3.960 -0.004 0.000 0.261 135 G C -0.118 174.912 174.900 0.216 0.000 0.980 135 G CA 0.326 45.460 45.100 0.056 0.000 0.632 135 G HN 0.725 nan 8.290 nan 0.000 0.533 136 I N 0.772 121.450 120.570 0.181 0.000 2.404 136 I HA 0.330 4.497 4.170 -0.004 0.000 0.293 136 I C 1.269 177.436 176.117 0.083 0.000 0.992 136 I CA -0.655 60.733 61.300 0.146 0.000 1.149 136 I CB 1.449 39.534 38.000 0.142 0.000 1.315 136 I HN 0.158 nan 8.210 nan 0.000 0.446 137 K N 5.120 125.558 120.400 0.063 0.000 2.002 137 K HA -0.076 4.242 4.320 -0.004 0.000 0.209 137 K C 0.070 176.690 176.600 0.033 0.000 1.048 137 K CA 1.530 57.841 56.287 0.040 0.000 0.930 137 K CB 0.203 32.721 32.500 0.030 0.000 0.714 137 K HN 0.583 nan 8.250 nan 0.000 0.438 138 N N 0.720 119.440 118.700 0.033 0.000 2.626 138 N HA 0.167 4.905 4.740 -0.004 0.000 0.242 138 N C -2.394 173.135 175.510 0.031 0.000 1.005 138 N CA -1.452 51.613 53.050 0.025 0.000 0.905 138 N CB 1.951 40.448 38.487 0.016 0.000 1.128 138 N HN -0.020 nan 8.380 nan 0.000 0.512 139 P HA -0.181 nan 4.420 nan 0.000 0.216 139 P C 1.485 178.795 177.300 0.015 0.000 1.150 139 P CA 0.534 63.654 63.100 0.034 0.000 0.837 139 P CB 0.439 32.160 31.700 0.035 0.000 0.786 140 V N -0.623 119.292 119.914 0.002 0.000 2.594 140 V HA -0.228 3.890 4.120 -0.004 0.000 0.253 140 V C 2.090 178.177 176.094 -0.012 0.000 1.069 140 V CA 2.268 64.558 62.300 -0.017 0.000 1.082 140 V CB -1.120 30.689 31.823 -0.024 0.000 0.680 140 V HN 0.103 nan 8.190 nan 0.000 0.469 141 S N -0.346 115.358 115.700 0.007 0.000 2.382 141 S HA -0.157 4.311 4.470 -0.004 0.000 0.228 141 S C 1.830 176.457 174.600 0.044 0.000 1.027 141 S CA 1.624 59.837 58.200 0.021 0.000 0.991 141 S CB -0.128 63.089 63.200 0.028 0.000 0.823 141 S HN 0.544 nan 8.310 nan 0.000 0.469 142 V N 1.899 121.846 119.914 0.054 0.000 2.358 142 V HA -0.130 3.988 4.120 -0.004 0.000 0.246 142 V C 2.628 178.726 176.094 0.007 0.000 1.047 142 V CA 1.529 63.886 62.300 0.094 0.000 1.035 142 V CB -1.291 30.587 31.823 0.092 0.000 0.658 142 V HN 0.517 nan 8.190 nan 0.000 0.452 143 A N 0.806 123.595 122.820 -0.052 0.000 1.902 143 A HA -0.294 4.024 4.320 -0.004 0.000 0.217 143 A C 2.104 179.610 177.584 -0.129 0.000 1.181 143 A CA 2.387 54.340 52.037 -0.140 0.000 0.623 143 A CB -0.882 18.025 19.000 -0.156 0.000 0.818 143 A HN 0.598 nan 8.150 nan 0.000 0.443 144 N N -0.432 118.230 118.700 -0.065 0.000 2.120 144 N HA -0.154 4.584 4.740 -0.004 0.000 0.188 144 N C 1.900 177.411 175.510 0.002 0.000 1.024 144 N CA 1.618 54.644 53.050 -0.040 0.000 0.852 144 N CB -0.254 38.222 38.487 -0.018 0.000 1.003 144 N HN 0.401 nan 8.380 nan 0.000 0.424 145 R N 0.010 120.548 120.500 0.062 0.000 2.096 145 R HA -0.040 4.297 4.340 -0.004 0.000 0.235 145 R C 2.205 178.621 176.300 0.194 0.000 1.127 145 R CA 0.806 57.005 56.100 0.164 0.000 0.968 145 R CB -0.632 29.831 30.300 0.272 0.000 0.861 145 R HN 0.360 nan 8.270 nan 0.000 0.440 146 L N 0.733 121.957 121.223 0.001 0.000 2.083 146 L HA -0.184 4.154 4.340 -0.004 0.000 0.209 146 L C 2.576 179.381 176.870 -0.108 0.000 1.083 146 L CA 0.967 55.659 54.840 -0.247 0.000 0.752 146 L CB -0.337 41.421 42.059 -0.502 0.000 0.899 146 L HN 0.213 nan 8.230 nan 0.000 0.433 147 L N -1.105 120.064 121.223 -0.091 0.000 2.027 147 L HA -0.249 4.089 4.340 -0.004 0.000 0.206 147 L C 2.653 179.522 176.870 -0.002 0.000 1.074 147 L CA 1.373 56.176 54.840 -0.060 0.000 0.745 147 L CB -0.157 41.855 42.059 -0.079 0.000 0.898 147 L HN 0.330 nan 8.230 nan 0.000 0.433 148 C N 0.224 119.539 119.300 0.024 0.000 2.413 148 C HA -0.130 4.328 4.460 -0.004 0.000 0.276 148 C C 2.680 177.712 174.990 0.069 0.000 1.236 148 C CA 0.639 59.684 59.018 0.045 0.000 1.735 148 C CB -0.894 26.880 27.740 0.056 0.000 2.031 148 C HN 0.559 nan 8.230 nan 0.000 0.474 149 E N 0.510 120.779 120.200 0.115 0.000 2.118 149 E HA -0.126 4.222 4.350 -0.004 0.000 0.195 149 E C 2.364 179.022 176.600 0.098 0.000 0.992 149 E CA 1.676 58.164 56.400 0.148 0.000 0.804 149 E CB -0.803 29.066 29.700 0.282 0.000 0.741 149 E HN 0.738 nan 8.360 nan 0.000 0.458 150 G N 0.949 109.785 108.800 0.060 0.000 2.422 150 G HA2 -0.296 3.662 3.960 -0.004 0.000 0.218 150 G HA3 -0.296 3.662 3.960 -0.004 0.000 0.218 150 G C 1.518 176.437 174.900 0.033 0.000 1.146 150 G CA 0.550 45.671 45.100 0.035 0.000 0.769 150 G HN 0.276 nan 8.290 nan 0.000 0.547 151 Q N -0.032 119.786 119.800 0.031 0.000 2.291 151 Q HA -0.047 4.291 4.340 -0.004 0.000 0.206 151 Q C 2.479 178.496 176.000 0.029 0.000 0.976 151 Q CA 0.979 56.797 55.803 0.025 0.000 0.875 151 Q CB -0.047 28.704 28.738 0.021 0.000 0.927 151 Q HN 0.460 nan 8.270 nan 0.000 0.450 152 K N -0.572 119.851 120.400 0.038 0.000 2.097 152 K HA -0.000 4.317 4.320 -0.004 0.000 0.205 152 K C 0.788 177.408 176.600 0.033 0.000 1.050 152 K CA 0.808 57.117 56.287 0.037 0.000 0.938 152 K CB 0.171 32.700 32.500 0.048 0.000 0.718 152 K HN 0.264 nan 8.250 nan 0.000 0.442 153 G N 0.685 109.506 108.800 0.035 0.000 2.353 153 G HA2 -0.090 3.868 3.960 -0.004 0.000 0.424 153 G HA3 -0.090 3.868 3.960 -0.004 0.000 0.424 153 G C -1.679 173.242 174.900 0.034 0.000 1.320 153 G CA -1.129 43.989 45.100 0.030 0.000 0.995 153 G HN 0.017 nan 8.290 nan 0.000 0.580 154 K N -0.111 120.306 120.400 0.028 0.000 2.485 154 K HA 0.251 4.569 4.320 -0.004 0.000 0.277 154 K C 1.358 177.979 176.600 0.036 0.000 0.990 154 K CA -0.158 56.147 56.287 0.029 0.000 0.994 154 K CB 0.796 33.309 32.500 0.022 0.000 0.906 154 K HN 0.375 nan 8.250 nan 0.000 0.488 155 L N 0.999 122.248 121.223 0.042 0.000 2.395 155 L HA -0.046 4.292 4.340 -0.004 0.000 0.218 155 L C 0.385 177.277 176.870 0.036 0.000 1.130 155 L CA 0.724 55.594 54.840 0.049 0.000 0.826 155 L CB -0.019 42.078 42.059 0.063 0.000 0.941 155 L HN 0.552 nan 8.230 nan 0.000 0.451 160 I N 5.589 126.167 120.570 0.015 0.000 2.648 160 I HA 0.262 4.429 4.170 -0.004 0.000 0.284 160 I C -1.961 174.166 176.117 0.017 0.000 1.153 160 I CA -1.628 59.680 61.300 0.014 0.000 1.426 160 I CB 1.013 39.015 38.000 0.003 0.000 1.381 160 I HN 0.562 nan 8.210 nan 0.000 0.571 161 P HA 0.182 nan 4.420 nan 0.000 0.271 161 P C -2.567 174.724 177.300 -0.015 0.000 1.233 161 P CA -0.791 62.325 63.100 0.028 0.000 0.789 161 P CB -0.150 31.580 31.700 0.050 0.000 0.951 162 P HA 0.057 nan 4.420 nan 0.000 0.280 162 P C 0.170 177.383 177.300 -0.145 0.000 1.244 162 P CA -0.208 62.828 63.100 -0.106 0.000 0.784 162 P CB 0.697 32.294 31.700 -0.172 0.000 0.913 163 C N 1.572 120.839 119.300 -0.054 0.000 2.865 163 C HA 0.452 4.910 4.460 -0.004 0.000 0.280 163 C C 0.299 175.312 174.990 0.039 0.000 1.255 163 C CA -0.394 58.607 59.018 -0.028 0.000 1.705 163 C CB -1.099 26.697 27.740 0.094 0.000 2.080 163 C HN 0.449 nan 8.230 nan 0.000 0.591 164 F N 2.352 122.224 119.950 -0.130 0.000 2.612 164 F HA 0.785 5.310 4.527 -0.004 0.000 0.332 164 F C -1.206 174.512 175.800 -0.136 0.000 1.167 164 F CA -2.352 55.588 58.000 -0.100 0.000 0.970 164 F CB 0.868 39.888 39.000 0.033 0.000 1.234 164 F HN 0.058 nan 8.300 nan 0.000 0.453 165 L N 6.650 127.707 121.223 -0.276 0.000 2.342 165 L HA 0.867 5.205 4.340 -0.004 0.000 0.271 165 L C -0.595 176.029 176.870 -0.409 0.000 1.008 165 L CA -1.313 53.289 54.840 -0.398 0.000 0.818 165 L CB 2.070 43.931 42.059 -0.330 0.000 1.296 165 L HN 0.501 nan 8.230 nan 0.000 0.427 166 V N -1.287 118.412 119.914 -0.357 0.000 3.141 166 V HA 0.981 5.099 4.120 -0.004 0.000 0.312 166 V C 0.428 176.471 176.094 -0.085 0.000 1.157 166 V CA 0.123 62.290 62.300 -0.221 0.000 1.041 166 V CB 1.086 32.737 31.823 -0.286 0.000 1.071 166 V HN 0.966 nan 8.190 nan 0.000 0.441 167 G N 1.384 110.169 108.800 -0.024 0.000 2.582 167 G HA2 -0.302 3.656 3.960 -0.004 0.000 0.300 167 G HA3 -0.302 3.656 3.960 -0.004 0.000 0.300 167 G C 0.507 175.441 174.900 0.057 0.000 1.300 167 G CA 1.120 46.227 45.100 0.012 0.000 0.959 167 G HN 1.180 nan 8.290 nan 0.000 0.548 168 E N 0.264 120.497 120.200 0.055 0.000 2.097 168 E HA -0.086 4.262 4.350 -0.004 0.000 0.196 168 E C 2.741 179.437 176.600 0.160 0.000 1.000 168 E CA 1.400 57.865 56.400 0.109 0.000 0.804 168 E CB -0.568 29.170 29.700 0.063 0.000 0.740 168 E HN 0.735 nan 8.360 nan 0.000 0.454 169 G N 1.048 109.901 108.800 0.088 0.000 2.442 169 G HA2 -0.271 3.687 3.960 -0.004 0.000 0.219 169 G HA3 -0.271 3.687 3.960 -0.004 0.000 0.219 169 G C 1.674 176.644 174.900 0.116 0.000 1.141 169 G CA 0.887 46.038 45.100 0.086 0.000 0.763 169 G HN 0.368 nan 8.290 nan 0.000 0.554 170 A N -0.046 122.824 122.820 0.083 0.000 1.898 170 A HA 0.018 4.336 4.320 -0.004 0.000 0.216 170 A C 2.189 179.883 177.584 0.184 0.000 1.181 170 A CA 1.641 53.729 52.037 0.085 0.000 0.620 170 A CB -0.666 18.352 19.000 0.030 0.000 0.819 170 A HN 0.476 nan 8.150 nan 0.000 0.442 171 Y N 0.480 120.827 120.300 0.079 0.000 2.145 171 Y HA -0.226 4.323 4.550 -0.003 0.000 0.286 171 Y C 2.524 178.488 175.900 0.106 0.000 1.145 171 Y CA 2.270 60.419 58.100 0.082 0.000 1.148 171 Y CB -0.374 38.115 38.460 0.049 0.000 0.981 171 Y HN 0.284 nan 8.280 nan 0.000 0.507 172 R N -0.801 119.745 120.500 0.076 0.000 2.083 172 R HA -0.263 4.074 4.340 -0.004 0.000 0.237 172 R C 2.258 178.569 176.300 0.017 0.000 1.137 172 R CA 2.080 58.178 56.100 -0.005 0.000 0.951 172 R CB -1.123 29.247 30.300 0.117 0.000 0.851 172 R HN 0.613 nan 8.270 nan 0.000 0.434 173 W N 0.950 122.220 121.300 -0.050 0.000 2.358 173 W HA -0.182 4.476 4.660 -0.003 0.000 0.303 173 W C 2.130 178.636 176.519 -0.022 0.000 1.208 173 W CA 2.244 59.577 57.345 -0.021 0.000 1.274 173 W CB -0.276 29.128 29.460 -0.093 0.000 1.138 173 W HN 0.269 nan 8.180 nan 0.000 0.515 174 A N -0.279 122.660 122.820 0.198 0.000 1.851 174 A HA -0.235 4.082 4.320 -0.004 0.000 0.216 174 A C 2.000 179.520 177.584 -0.107 0.000 1.195 174 A CA 2.603 54.684 52.037 0.073 0.000 0.622 174 A CB -1.374 17.649 19.000 0.037 0.000 0.831 174 A HN 0.146 nan 8.150 nan 0.000 0.444 175 V N 0.921 120.685 119.914 -0.249 0.000 2.332 175 V HA -0.243 3.875 4.120 -0.004 0.000 0.248 175 V C 1.806 177.787 176.094 -0.189 0.000 1.055 175 V CA 2.284 64.431 62.300 -0.255 0.000 1.038 175 V CB -0.812 30.778 31.823 -0.388 0.000 0.651 175 V HN 0.521 nan 8.190 nan 0.000 0.450 176 D N -1.249 119.039 120.400 -0.186 0.000 2.378 176 D HA -0.072 4.565 4.640 -0.004 0.000 0.227 176 D C 1.110 177.169 176.300 -0.401 0.000 1.012 176 D CA 0.842 54.701 54.000 -0.234 0.000 0.905 176 D CB -0.063 40.614 40.800 -0.205 0.000 0.895 176 D HN 0.583 nan 8.370 nan 0.000 0.532 177 H N -1.366 117.453 119.070 -0.418 0.000 2.581 177 H HA 0.335 4.889 4.556 -0.003 0.000 0.275 177 H C 1.308 176.487 175.328 -0.249 0.000 1.126 177 H CA 0.271 56.059 56.048 -0.435 0.000 1.097 177 H CB 0.866 30.173 29.762 -0.759 0.000 1.626 177 H HN 0.062 nan 8.280 nan 0.000 0.565 178 G N 0.878 109.601 108.800 -0.128 0.000 2.148 178 G HA2 -0.284 3.674 3.960 -0.004 0.000 0.254 178 G HA3 -0.284 3.674 3.960 -0.004 0.000 0.254 178 G C 0.135 175.004 174.900 -0.050 0.000 0.981 178 G CA 0.112 45.160 45.100 -0.086 0.000 0.670 178 G HN 0.364 nan 8.290 nan 0.000 0.528 179 I N 2.850 123.394 120.570 -0.043 0.000 2.371 179 I HA 0.256 4.424 4.170 -0.004 0.000 0.290 179 I C -1.283 174.820 176.117 -0.024 0.000 1.028 179 I CA -2.073 59.219 61.300 -0.015 0.000 1.345 179 I CB 1.031 39.041 38.000 0.017 0.000 1.407 179 I HN -0.042 nan 8.210 nan 0.000 0.501 180 P HA 0.057 nan 4.420 nan 0.000 0.267 180 P C -0.399 176.918 177.300 0.028 0.000 1.205 180 P CA -0.171 62.932 63.100 0.004 0.000 0.765 180 P CB 0.787 32.491 31.700 0.007 0.000 0.828 181 S N 2.831 118.558 115.700 0.046 0.000 2.681 181 S HA 0.584 5.052 4.470 -0.004 0.000 0.270 181 S C 0.669 175.317 174.600 0.080 0.000 1.209 181 S CA -0.612 57.652 58.200 0.107 0.000 0.988 181 S CB 0.418 63.728 63.200 0.184 0.000 1.006 181 S HN 0.804 nan 8.310 nan 0.000 0.558 235 V N -0.283 119.629 119.914 -0.002 0.000 3.001 235 V HA 1.136 5.254 4.120 -0.004 0.000 0.314 235 V C -0.006 175.827 176.094 -0.435 0.000 1.099 235 V CA -0.346 61.798 62.300 -0.260 0.000 0.989 235 V CB 1.771 33.496 31.823 -0.164 0.000 1.040 235 V HN 1.383 nan 8.190 nan 0.000 0.434 236 G N 0.141 108.387 108.800 -0.923 0.000 2.600 236 G HA2 1.001 4.959 3.960 -0.004 0.000 0.293 236 G HA3 1.001 4.959 3.960 -0.004 0.000 0.293 236 G C -1.101 173.617 174.900 -0.304 0.000 1.408 236 G CA -0.256 44.569 45.100 -0.457 0.000 0.782 236 G HN 2.047 nan 8.290 nan 0.000 0.482 237 A N -1.302 121.464 122.820 -0.090 0.000 2.594 237 A HA 0.833 5.151 4.320 -0.004 0.000 0.296 237 A C -1.052 176.538 177.584 0.009 0.000 1.056 237 A CA 0.022 52.030 52.037 -0.047 0.000 0.693 237 A CB 1.334 20.283 19.000 -0.085 0.000 1.278 237 A HN 2.254 nan 8.150 nan 0.000 0.408 238 V N -0.881 119.047 119.914 0.023 0.000 2.709 238 V HA 0.947 5.065 4.120 -0.004 0.000 0.308 238 V C -0.668 175.438 176.094 0.020 0.000 1.062 238 V CA -0.775 61.556 62.300 0.052 0.000 0.901 238 V CB 1.145 33.038 31.823 0.116 0.000 1.003 238 V HN 1.086 nan 8.190 nan 0.000 0.425 239 V N 3.676 123.608 119.914 0.029 0.000 3.007 239 V HA 0.792 4.910 4.120 -0.004 0.000 0.311 239 V C -0.805 175.327 176.094 0.062 0.000 1.120 239 V CA -0.612 61.699 62.300 0.018 0.000 0.980 239 V CB 2.300 34.111 31.823 -0.021 0.000 1.033 239 V HN 1.010 nan 8.190 nan 0.000 0.429 240 V N 3.093 123.061 119.914 0.091 0.000 2.686 240 V HA 0.641 4.759 4.120 -0.004 0.000 0.306 240 V C -1.300 174.830 176.094 0.060 0.000 1.065 240 V CA -0.463 61.892 62.300 0.091 0.000 0.894 240 V CB 2.192 34.105 31.823 0.149 0.000 1.004 240 V HN 1.119 nan 8.190 nan 0.000 0.424 241 D N 3.275 123.670 120.400 -0.009 0.000 2.432 241 D HA 0.240 4.877 4.640 -0.004 0.000 0.258 241 D C 1.035 177.285 176.300 -0.083 0.000 1.146 241 D CA 0.367 54.315 54.000 -0.088 0.000 1.015 241 D CB 0.584 41.250 40.800 -0.222 0.000 1.107 241 D HN 0.819 nan 8.370 nan 0.000 0.529 242 H N -1.776 117.328 119.070 0.056 0.000 2.492 242 H HA -0.097 4.457 4.556 -0.004 0.000 0.296 242 H C 1.351 176.706 175.328 0.046 0.000 1.095 242 H CA 1.884 57.963 56.048 0.052 0.000 1.281 242 H CB -0.239 29.548 29.762 0.043 0.000 1.374 242 H HN 0.626 nan 8.280 nan 0.000 0.545 243 E N 0.271 120.388 120.200 -0.139 0.000 2.442 243 E HA 0.073 4.421 4.350 -0.004 0.000 0.195 243 E C 1.139 177.751 176.600 0.020 0.000 1.030 243 E CA 0.451 56.867 56.400 0.027 0.000 0.869 243 E CB -0.086 29.586 29.700 -0.047 0.000 0.857 243 E HN 0.736 nan 8.360 nan 0.000 0.505 244 G N 0.919 109.722 108.800 0.005 0.000 2.159 244 G HA2 -0.202 3.756 3.960 -0.004 0.000 0.227 244 G HA3 -0.202 3.756 3.960 -0.004 0.000 0.227 244 G C -0.330 174.584 174.900 0.024 0.000 0.986 244 G CA -0.076 45.044 45.100 0.034 0.000 0.651 244 G HN 0.197 nan 8.290 nan 0.000 0.523 245 N N 0.632 119.326 118.700 -0.009 0.000 2.488 245 N HA 0.507 5.245 4.740 -0.004 0.000 0.274 245 N C 0.513 176.027 175.510 0.006 0.000 1.111 245 N CA 0.587 53.633 53.050 -0.006 0.000 0.974 245 N CB 2.246 40.714 38.487 -0.031 0.000 1.089 245 N HN 0.797 nan 8.380 nan 0.000 0.465 246 V N -1.272 118.653 119.914 0.019 0.000 2.881 246 V HA 1.018 5.136 4.120 -0.004 0.000 0.316 246 V C -0.121 175.978 176.094 0.008 0.000 1.070 246 V CA -0.969 61.350 62.300 0.031 0.000 0.976 246 V CB 1.430 33.289 31.823 0.060 0.000 1.038 246 V HN 0.739 nan 8.190 nan 0.000 0.446 247 A N 1.560 124.388 122.820 0.012 0.000 2.587 247 A HA 1.072 5.389 4.320 -0.004 0.000 0.293 247 A C -0.469 177.122 177.584 0.011 0.000 1.087 247 A CA -0.297 51.738 52.037 -0.003 0.000 0.692 247 A CB 1.710 20.702 19.000 -0.013 0.000 1.291 247 A HN 2.552 nan 8.150 nan 0.000 0.407 248 A N -0.387 122.437 122.820 0.007 0.000 2.572 248 A HA 1.054 5.372 4.320 -0.004 0.000 0.295 248 A C -0.501 177.095 177.584 0.020 0.000 1.072 248 A CA 0.042 52.096 52.037 0.027 0.000 0.691 248 A CB 1.297 20.331 19.000 0.058 0.000 1.291 248 A HN 2.724 nan 8.150 nan 0.000 0.404 249 A N -0.314 122.518 122.820 0.021 0.000 2.610 249 A HA 0.884 5.201 4.320 -0.004 0.000 0.291 249 A C -1.482 176.109 177.584 0.011 0.000 1.086 249 A CA -0.038 52.002 52.037 0.006 0.000 0.677 249 A CB 1.086 20.071 19.000 -0.026 0.000 1.278 249 A HN 2.370 nan 8.150 nan 0.000 0.414 250 V N -0.096 119.823 119.914 0.010 0.000 3.120 250 V HA 0.886 5.004 4.120 -0.004 0.000 0.303 250 V C -1.001 175.095 176.094 0.003 0.000 1.238 250 V CA 0.358 62.669 62.300 0.018 0.000 1.008 250 V CB 2.207 34.073 31.823 0.071 0.000 1.064 250 V HN 1.851 nan 8.190 nan 0.000 0.434 251 S N 3.196 118.896 115.700 -0.001 0.000 2.546 251 S HA 0.857 5.325 4.470 -0.004 0.000 0.272 251 S C -1.182 173.429 174.600 0.018 0.000 1.140 251 S CA 0.189 58.392 58.200 0.005 0.000 0.920 251 S CB 1.786 64.980 63.200 -0.010 0.000 1.083 251 S HN 1.548 nan 8.310 nan 0.000 0.476 252 S N 1.918 117.634 115.700 0.028 0.000 2.570 252 S HA 0.651 5.118 4.470 -0.004 0.000 0.270 252 S C 0.560 175.180 174.600 0.033 0.000 1.149 252 S CA 0.052 58.271 58.200 0.032 0.000 0.837 252 S CB 1.150 64.372 63.200 0.037 0.000 1.124 252 S HN 1.026 nan 8.310 nan 0.000 0.465 253 G N 0.832 109.650 108.800 0.030 0.000 2.986 253 G HA2 0.504 4.462 3.960 -0.004 0.000 0.213 253 G HA3 0.504 4.462 3.960 -0.004 0.000 0.213 253 G C 0.990 175.907 174.900 0.027 0.000 1.156 253 G CA 0.461 45.578 45.100 0.028 0.000 0.763 253 G HN 1.662 nan 8.290 nan 0.000 0.547 254 G N -0.307 108.508 108.800 0.026 0.000 2.782 254 G HA2 0.020 3.978 3.960 -0.004 0.000 0.228 254 G HA3 0.020 3.978 3.960 -0.004 0.000 0.228 254 G C -0.178 174.731 174.900 0.014 0.000 1.372 254 G CA -0.316 44.798 45.100 0.023 0.000 0.862 254 G HN 1.051 nan 8.290 nan 0.000 0.547 255 L N 0.894 122.124 121.223 0.012 0.000 2.540 255 L HA 0.568 4.906 4.340 -0.004 0.000 0.276 255 L C 1.344 178.223 176.870 0.015 0.000 1.212 255 L CA 0.867 55.711 54.840 0.007 0.000 0.893 255 L CB 0.007 42.072 42.059 0.008 0.000 1.138 255 L HN 2.090 nan 8.230 nan 0.000 0.491 256 A N 5.838 128.667 122.820 0.014 0.000 2.540 256 A HA 0.291 4.608 4.320 -0.004 0.000 0.239 256 A C 0.959 178.555 177.584 0.021 0.000 1.061 256 A CA 0.232 52.280 52.037 0.019 0.000 0.758 256 A CB -0.505 18.510 19.000 0.025 0.000 0.991 256 A HN 1.149 nan 8.150 nan 0.000 0.502 257 L N -0.417 120.816 121.223 0.016 0.000 3.843 257 L HA -0.234 4.104 4.340 -0.004 0.000 0.411 257 L C 0.969 177.851 176.870 0.021 0.000 1.205 257 L CA 1.099 55.946 54.840 0.012 0.000 0.945 257 L CB -2.024 40.045 42.059 0.016 0.000 1.929 257 L HN 1.002 nan 8.230 nan 0.000 0.934 258 K N 0.032 120.449 120.400 0.028 0.000 2.319 258 K HA 0.149 4.467 4.320 -0.004 0.000 0.265 258 K C 0.629 177.267 176.600 0.064 0.000 1.000 258 K CA -0.583 55.737 56.287 0.054 0.000 0.943 258 K CB 0.931 33.463 32.500 0.054 0.000 0.950 258 K HN 0.107 nan 8.250 nan 0.000 0.485 259 H N 2.026 121.105 119.070 0.015 0.000 2.897 259 H HA 0.102 4.656 4.556 -0.004 0.000 0.347 259 H C -2.160 173.176 175.328 0.014 0.000 1.068 259 H CA -1.383 54.673 56.048 0.013 0.000 1.426 259 H CB 0.661 30.432 29.762 0.015 0.000 1.410 259 H HN 0.452 nan 8.280 nan 0.000 0.597 260 P HA 0.028 nan 4.420 nan 0.000 0.266 260 P C 0.580 177.982 177.300 0.170 0.000 1.195 260 P CA 1.526 64.628 63.100 0.003 0.000 0.768 260 P CB 0.382 32.024 31.700 -0.097 0.000 0.838 261 G N 1.859 110.720 108.800 0.102 0.000 2.179 261 G HA2 -0.309 3.649 3.960 -0.004 0.000 0.260 261 G HA3 -0.309 3.649 3.960 -0.004 0.000 0.260 261 G C 0.352 175.314 174.900 0.104 0.000 0.977 261 G CA -0.093 45.066 45.100 0.100 0.000 0.641 261 G HN 0.712 nan 8.290 nan 0.000 0.533 262 R N 0.365 120.935 120.500 0.116 0.000 2.316 262 R HA 0.472 4.809 4.340 -0.004 0.000 0.314 262 R C -0.278 176.075 176.300 0.087 0.000 1.069 262 R CA -0.199 55.958 56.100 0.095 0.000 0.959 262 R CB 0.530 30.888 30.300 0.097 0.000 0.987 262 R HN 0.075 nan 8.270 nan 0.000 0.446 263 V N 4.760 124.731 119.914 0.094 0.000 2.459 263 V HA 0.527 4.645 4.120 -0.004 0.000 0.295 263 V C 0.832 176.981 176.094 0.092 0.000 1.029 263 V CA -0.382 61.987 62.300 0.114 0.000 0.874 263 V CB 1.560 33.490 31.823 0.178 0.000 0.985 263 V HN 1.019 nan 8.190 nan 0.000 0.438 264 G N 2.766 111.613 108.800 0.077 0.000 2.828 264 G HA2 0.427 4.385 3.960 -0.004 0.000 0.244 264 G HA3 0.427 4.385 3.960 -0.004 0.000 0.244 264 G C 0.586 175.513 174.900 0.045 0.000 1.365 264 G CA 0.187 45.319 45.100 0.053 0.000 1.041 264 G HN 0.714 nan 8.290 nan 0.000 0.560 265 Q N -0.906 118.912 119.800 0.031 0.000 2.181 265 Q HA 0.039 4.377 4.340 -0.004 0.000 0.205 265 Q C 2.197 178.214 176.000 0.029 0.000 0.980 265 Q CA 2.441 58.257 55.803 0.022 0.000 0.862 265 Q CB -0.580 28.168 28.738 0.016 0.000 0.905 265 Q HN 0.495 nan 8.270 nan 0.000 0.429 266 A N 0.494 123.337 122.820 0.038 0.000 2.178 266 A HA 0.198 4.516 4.320 -0.004 0.000 0.218 266 A C 2.155 179.765 177.584 0.044 0.000 1.157 266 A CA 1.332 53.397 52.037 0.046 0.000 0.689 266 A CB -0.585 18.442 19.000 0.045 0.000 0.787 266 A HN 0.582 nan 8.150 nan 0.000 0.465 267 A N -1.183 121.655 122.820 0.030 0.000 2.288 267 A HA 0.522 4.840 4.320 -0.004 0.000 0.216 267 A C 0.581 178.059 177.584 -0.177 0.000 1.199 267 A CA -0.202 51.818 52.037 -0.029 0.000 0.891 267 A CB 0.080 19.130 19.000 0.083 0.000 0.923 267 A HN 0.339 nan 8.150 nan 0.000 0.500 268 L N 0.308 121.493 121.223 -0.064 0.000 2.275 268 L HA 0.323 4.661 4.340 -0.004 0.000 0.288 268 L C -0.110 176.765 176.870 0.009 0.000 1.046 268 L CA -0.984 53.805 54.840 -0.085 0.000 0.805 268 L CB 0.813 42.837 42.059 -0.059 0.000 1.193 268 L HN 0.383 nan 8.230 nan 0.000 0.426 269 Y N 2.672 122.820 120.300 -0.253 0.000 2.810 269 Y HA 0.159 4.707 4.550 -0.003 0.000 0.332 269 Y C 1.331 177.108 175.900 -0.206 0.000 1.243 269 Y CA 1.524 59.283 58.100 -0.569 0.000 1.537 269 Y CB 0.652 38.642 38.460 -0.784 0.000 1.265 269 Y HN 0.844 nan 8.280 nan 0.000 0.572 270 G N 2.205 110.713 108.800 -0.487 0.000 2.267 270 G HA2 -0.371 3.586 3.960 -0.004 0.000 0.257 270 G HA3 -0.371 3.586 3.960 -0.004 0.000 0.257 270 G C 0.959 175.718 174.900 -0.234 0.000 0.998 270 G CA 0.498 45.395 45.100 -0.338 0.000 0.620 270 G HN 0.782 nan 8.290 nan 0.000 0.529 271 C N 0.109 119.329 119.300 -0.133 0.000 2.543 271 C HA 0.520 4.978 4.460 -0.004 0.000 0.289 271 C C 3.096 178.058 174.990 -0.048 0.000 1.368 271 C CA 1.550 60.508 59.018 -0.098 0.000 1.778 271 C CB -0.791 26.910 27.740 -0.065 0.000 2.155 271 C HN 0.736 nan 8.230 nan 0.000 0.529 272 G N -0.416 108.390 108.800 0.009 0.000 2.396 272 G HA2 0.123 4.081 3.960 -0.004 0.000 0.214 272 G HA3 0.123 4.081 3.960 -0.004 0.000 0.214 272 G C 0.538 175.480 174.900 0.069 0.000 1.166 272 G CA 1.545 46.670 45.100 0.043 0.000 0.793 272 G HN 0.737 nan 8.290 nan 0.000 0.533 273 C N -4.528 114.838 119.300 0.111 0.000 3.318 273 C HA 0.841 5.299 4.460 -0.004 0.000 0.322 273 C C -1.447 173.672 174.990 0.215 0.000 1.398 273 C CA -1.743 57.358 59.018 0.139 0.000 1.339 273 C CB 1.196 29.011 27.740 0.125 0.000 1.668 273 C HN 0.361 nan 8.230 nan 0.000 0.462 274 W N 0.988 122.256 121.300 -0.054 0.000 3.296 274 W HA 0.627 5.285 4.660 -0.003 0.000 0.314 274 W C -1.516 174.993 176.519 -0.016 0.000 1.238 274 W CA -0.081 57.211 57.345 -0.090 0.000 1.193 274 W CB 2.240 31.612 29.460 -0.147 0.000 1.383 274 W HN 1.366 nan 8.180 nan 0.000 0.545 275 A N 3.431 125.975 122.820 -0.460 0.000 2.465 275 A HA 0.555 4.872 4.320 -0.004 0.000 0.292 275 A C -1.693 175.695 177.584 -0.326 0.000 1.041 275 A CA -0.469 51.441 52.037 -0.211 0.000 0.718 275 A CB 1.988 20.916 19.000 -0.121 0.000 1.266 275 A HN 0.526 nan 8.150 nan 0.000 0.403 276 E N 2.501 122.653 120.200 -0.080 0.000 2.313 276 E HA 0.206 4.554 4.350 -0.004 0.000 0.280 276 E C -0.980 175.660 176.600 0.067 0.000 0.898 276 E CA -0.402 55.991 56.400 -0.013 0.000 0.803 276 E CB 1.060 30.849 29.700 0.148 0.000 1.286 276 E HN 0.866 nan 8.360 nan 0.000 0.401 277 N N 1.360 120.085 118.700 0.041 0.000 2.371 277 N HA 0.063 4.800 4.740 -0.004 0.000 0.243 277 N C -0.008 175.548 175.510 0.076 0.000 1.287 277 N CA 0.298 53.382 53.050 0.056 0.000 0.911 277 N CB 0.652 39.160 38.487 0.034 0.000 1.142 277 N HN 0.505 nan 8.380 nan 0.000 0.451 278 T N -1.230 113.368 114.554 0.073 0.000 2.939 278 T HA 0.366 4.713 4.350 -0.004 0.000 0.319 278 T C 0.543 175.275 174.700 0.053 0.000 1.082 278 T CA -0.639 61.499 62.100 0.063 0.000 1.133 278 T CB 0.917 69.802 68.868 0.029 0.000 1.019 278 T HN 0.595 nan 8.240 nan 0.000 0.548 279 G N -0.405 108.430 108.800 0.058 0.000 2.721 279 G HA2 0.629 4.586 3.960 -0.004 0.000 0.296 279 G HA3 0.629 4.586 3.960 -0.004 0.000 0.296 279 G C 0.764 175.701 174.900 0.062 0.000 1.383 279 G CA -0.347 44.793 45.100 0.067 0.000 0.788 279 G HN 0.912 nan 8.290 nan 0.000 0.500 280 A N -0.817 122.053 122.820 0.083 0.000 1.927 280 A HA -0.146 4.171 4.320 -0.004 0.000 0.220 280 A C 1.937 179.463 177.584 -0.096 0.000 1.185 280 A CA 2.840 54.879 52.037 0.003 0.000 0.639 280 A CB -0.821 18.198 19.000 0.030 0.000 0.820 280 A HN 0.708 nan 8.150 nan 0.000 0.451 281 H N -0.482 118.582 119.070 -0.010 0.000 2.516 281 H HA 0.094 4.647 4.556 -0.004 0.000 0.284 281 H C 0.288 175.606 175.328 -0.016 0.000 0.999 281 H CA 0.665 56.701 56.048 -0.019 0.000 1.303 281 H CB 0.054 29.799 29.762 -0.028 0.000 1.452 281 H HN 0.659 nan 8.280 nan 0.000 0.530 282 N N 1.494 120.269 118.700 0.126 0.000 2.546 282 N HA 0.089 4.827 4.740 -0.004 0.000 0.238 282 N C -2.474 173.067 175.510 0.051 0.000 0.984 282 N CA -1.716 51.391 53.050 0.095 0.000 0.935 282 N CB 2.008 40.568 38.487 0.122 0.000 1.122 282 N HN -0.011 nan 8.380 nan 0.000 0.510 283 P HA -0.023 nan 4.420 nan 0.000 0.225 283 P C -0.670 176.469 177.300 -0.268 0.000 1.148 283 P CA 1.122 64.104 63.100 -0.196 0.000 0.779 283 P CB -0.051 31.444 31.700 -0.341 0.000 0.780 284 Y N -1.558 118.765 120.300 0.038 0.000 2.429 284 Y HA 0.401 4.949 4.550 -0.004 0.000 0.342 284 Y C 0.735 176.672 175.900 0.061 0.000 1.004 284 Y CA -0.947 57.180 58.100 0.044 0.000 1.075 284 Y CB 1.231 39.717 38.460 0.042 0.000 1.214 284 Y HN -0.395 nan 8.280 nan 0.000 0.455 285 S N 1.747 117.590 115.700 0.237 0.000 2.489 285 S HA 0.479 4.946 4.470 -0.004 0.000 0.277 285 S C -0.122 174.581 174.600 0.172 0.000 1.230 285 S CA -0.689 57.610 58.200 0.164 0.000 1.053 285 S CB 0.232 63.504 63.200 0.119 0.000 0.955 285 S HN 0.664 nan 8.310 nan 0.000 0.488 286 T N -0.128 114.528 114.554 0.169 0.000 2.893 286 T HA 0.855 5.203 4.350 -0.004 0.000 0.291 286 T C -0.761 174.038 174.700 0.167 0.000 1.028 286 T CA -0.988 61.210 62.100 0.163 0.000 0.995 286 T CB 1.830 70.804 68.868 0.177 0.000 1.051 286 T HN 0.629 nan 8.240 nan 0.000 0.470 287 A N 1.870 124.780 122.820 0.150 0.000 2.422 287 A HA 0.806 5.124 4.320 -0.004 0.000 0.302 287 A C -1.086 176.585 177.584 0.145 0.000 1.041 287 A CA -0.774 51.347 52.037 0.140 0.000 0.708 287 A CB 1.782 20.849 19.000 0.110 0.000 1.257 287 A HN 1.046 nan 8.150 nan 0.000 0.414 288 V N 0.699 120.705 119.914 0.153 0.000 2.888 288 V HA 0.817 4.935 4.120 -0.004 0.000 0.309 288 V C -0.169 175.995 176.094 0.118 0.000 1.114 288 V CA -0.523 61.850 62.300 0.123 0.000 0.940 288 V CB 2.120 33.998 31.823 0.092 0.000 1.021 288 V HN 1.016 nan 8.190 nan 0.000 0.426 289 S N 2.137 117.905 115.700 0.113 0.000 2.571 289 S HA 0.793 5.261 4.470 -0.004 0.000 0.284 289 S C -0.347 174.315 174.600 0.104 0.000 1.128 289 S CA -0.047 58.233 58.200 0.135 0.000 0.970 289 S CB 1.712 65.022 63.200 0.183 0.000 1.039 289 S HN 1.145 nan 8.310 nan 0.000 0.485 290 T N 0.967 115.557 114.554 0.061 0.000 2.938 290 T HA 0.863 5.211 4.350 -0.004 0.000 0.285 290 T C -0.113 174.558 174.700 -0.049 0.000 1.028 290 T CA -0.723 61.346 62.100 -0.051 0.000 1.005 290 T CB 1.614 70.425 68.868 -0.094 0.000 1.157 290 T HN 0.633 nan 8.240 nan 0.000 0.550 291 S N -1.353 114.263 115.700 -0.141 0.000 2.588 291 S HA 0.774 5.242 4.470 -0.004 0.000 0.269 291 S C -0.139 174.422 174.600 -0.066 0.000 1.157 291 S CA 0.516 58.655 58.200 -0.102 0.000 0.824 291 S CB 0.923 63.967 63.200 -0.259 0.000 1.126 291 S HN 2.266 nan 8.310 nan 0.000 0.464 292 G N 0.669 109.448 108.800 -0.035 0.000 2.337 292 G HA2 -0.085 3.873 3.960 -0.004 0.000 0.197 292 G HA3 -0.085 3.873 3.960 -0.004 0.000 0.197 292 G C 0.026 174.911 174.900 -0.025 0.000 1.238 292 G CA -0.248 44.846 45.100 -0.010 0.000 1.119 292 G HN 1.747 nan 8.290 nan 0.000 0.514 293 C N 2.502 121.778 119.300 -0.041 0.000 2.667 293 C HA 0.520 4.978 4.460 -0.004 0.000 0.392 293 C C 2.373 177.293 174.990 -0.117 0.000 1.332 293 C CA 1.029 59.936 59.018 -0.185 0.000 1.594 293 C CB -0.935 26.468 27.740 -0.561 0.000 2.345 293 C HN 1.936 nan 8.230 nan 0.000 0.594 294 G N 4.453 113.211 108.800 -0.070 0.000 2.574 294 G HA2 -0.248 3.710 3.960 -0.004 0.000 0.220 294 G HA3 -0.248 3.710 3.960 -0.004 0.000 0.220 294 G C 1.412 176.319 174.900 0.012 0.000 1.173 294 G CA 1.142 46.233 45.100 -0.015 0.000 0.772 294 G HN 0.843 nan 8.290 nan 0.000 0.585 295 E N 0.414 120.607 120.200 -0.012 0.000 2.118 295 E HA -0.135 4.213 4.350 -0.004 0.000 0.195 295 E C 2.099 178.820 176.600 0.201 0.000 0.992 295 E CA 1.249 57.692 56.400 0.073 0.000 0.804 295 E CB -0.623 29.124 29.700 0.078 0.000 0.741 295 E HN 0.774 nan 8.360 nan 0.000 0.458 296 H N 0.197 119.326 119.070 0.098 0.000 2.389 296 H HA 0.024 4.578 4.556 -0.004 0.000 0.299 296 H C 2.362 177.845 175.328 0.258 0.000 1.081 296 H CA 0.537 56.676 56.048 0.153 0.000 1.345 296 H CB 0.067 29.909 29.762 0.132 0.000 1.393 296 H HN 0.048 nan 8.280 nan 0.000 0.520 297 L N 0.142 121.551 121.223 0.310 0.000 2.093 297 L HA -0.134 4.204 4.340 -0.004 0.000 0.208 297 L C 2.444 179.344 176.870 0.049 0.000 1.085 297 L CA 0.475 55.397 54.840 0.136 0.000 0.755 297 L CB -0.219 41.864 42.059 0.039 0.000 0.904 297 L HN 0.126 nan 8.230 nan 0.000 0.435 298 V N 0.060 120.008 119.914 0.056 0.000 2.270 298 V HA -0.245 3.873 4.120 -0.004 0.000 0.245 298 V C 2.555 178.640 176.094 -0.016 0.000 1.043 298 V CA 1.723 64.029 62.300 0.011 0.000 1.014 298 V CB -0.577 31.264 31.823 0.029 0.000 0.645 298 V HN 0.404 nan 8.190 nan 0.000 0.447 299 R N 0.635 121.154 120.500 0.032 0.000 2.159 299 R HA -0.128 4.210 4.340 -0.004 0.000 0.237 299 R C 2.052 178.250 176.300 -0.171 0.000 1.131 299 R CA 1.781 57.875 56.100 -0.009 0.000 0.982 299 R CB -0.562 29.807 30.300 0.114 0.000 0.868 299 R HN 0.731 nan 8.270 nan 0.000 0.453 300 T N -2.032 112.471 114.554 -0.086 0.000 3.069 300 T HA 0.234 4.582 4.350 -0.004 0.000 0.252 300 T C 0.798 175.374 174.700 -0.207 0.000 1.053 300 T CA -0.366 61.644 62.100 -0.149 0.000 0.964 300 T CB -0.186 68.723 68.868 0.068 0.000 1.005 300 T HN 0.197 nan 8.240 nan 0.000 0.532 301 I N 0.995 121.448 120.570 -0.196 0.000 6.313 301 I HA -0.248 3.919 4.170 -0.004 0.000 0.126 301 I C 1.314 177.264 176.117 -0.279 0.000 1.598 301 I CA -0.271 60.886 61.300 -0.239 0.000 2.457 301 I CB -1.400 36.422 38.000 -0.295 0.000 3.027 301 I HN 0.263 nan 8.210 nan 0.000 0.280 302 L N 2.226 123.315 121.223 -0.224 0.000 2.042 302 L HA -0.189 4.149 4.340 -0.004 0.000 0.210 302 L C 2.643 179.344 176.870 -0.281 0.000 1.076 302 L CA 2.651 57.334 54.840 -0.262 0.000 0.749 302 L CB -0.352 41.517 42.059 -0.317 0.000 0.893 302 L HN 0.558 nan 8.230 nan 0.000 0.432 303 A N -0.521 122.156 122.820 -0.238 0.000 1.865 303 A HA -0.279 4.039 4.320 -0.004 0.000 0.217 303 A C 2.559 179.926 177.584 -0.361 0.000 1.191 303 A CA 1.998 53.923 52.037 -0.187 0.000 0.623 303 A CB -0.735 18.236 19.000 -0.049 0.000 0.826 303 A HN 0.488 nan 8.150 nan 0.000 0.444 304 R N -0.547 119.567 120.500 -0.643 0.000 2.081 304 R HA -0.207 4.131 4.340 -0.004 0.000 0.235 304 R C 2.118 177.825 176.300 -0.989 0.000 1.131 304 R CA 1.963 57.305 56.100 -1.264 0.000 0.960 304 R CB -0.266 29.154 30.300 -1.466 0.000 0.856 304 R HN 0.512 nan 8.270 nan 0.000 0.436 305 E N 0.297 120.111 120.200 -0.643 0.000 2.085 305 E HA -0.165 4.183 4.350 -0.004 0.000 0.194 305 E C 1.874 178.294 176.600 -0.300 0.000 0.994 305 E CA 1.768 57.900 56.400 -0.447 0.000 0.801 305 E CB -0.434 29.085 29.700 -0.301 0.000 0.743 305 E HN 0.400 nan 8.360 nan 0.000 0.453 306 C N -0.534 118.607 119.300 -0.266 0.000 2.429 306 C HA -0.069 4.389 4.460 -0.004 0.000 0.277 306 C C 2.961 177.883 174.990 -0.115 0.000 1.262 306 C CA 1.180 60.099 59.018 -0.166 0.000 1.733 306 C CB -1.157 26.496 27.740 -0.144 0.000 2.010 306 C HN 0.543 nan 8.230 nan 0.000 0.483 307 S N -0.521 115.091 115.700 -0.147 0.000 2.359 307 S HA -0.202 4.266 4.470 -0.004 0.000 0.224 307 S C 1.652 176.306 174.600 0.091 0.000 1.035 307 S CA 1.523 59.719 58.200 -0.006 0.000 1.018 307 S CB -0.592 62.611 63.200 0.005 0.000 0.876 307 S HN 0.777 nan 8.310 nan 0.000 0.448 308 H N -0.030 118.944 119.070 -0.161 0.000 2.423 308 H HA 0.051 4.604 4.556 -0.004 0.000 0.297 308 H C 2.394 177.686 175.328 -0.060 0.000 1.075 308 H CA 0.770 56.757 56.048 -0.102 0.000 1.342 308 H CB -0.100 29.573 29.762 -0.149 0.000 1.395 308 H HN 0.553 nan 8.280 nan 0.000 0.530 309 A N 1.056 123.904 122.820 0.045 0.000 1.968 309 A HA -0.046 4.271 4.320 -0.004 0.000 0.217 309 A C 2.124 179.703 177.584 -0.008 0.000 1.169 309 A CA 0.575 52.614 52.037 0.003 0.000 0.638 309 A CB -0.474 18.504 19.000 -0.037 0.000 0.812 309 A HN 0.276 nan 8.150 nan 0.000 0.446 310 L N -0.006 121.209 121.223 -0.014 0.000 2.675 310 L HA -0.078 4.260 4.340 -0.004 0.000 0.238 310 L C 1.748 178.599 176.870 -0.032 0.000 1.155 310 L CA 0.147 54.952 54.840 -0.057 0.000 0.881 310 L CB -0.177 41.844 42.059 -0.064 0.000 1.008 310 L HN 0.357 nan 8.230 nan 0.000 0.443 311 Q N -0.021 119.819 119.800 0.066 0.000 2.425 311 Q HA 0.205 4.543 4.340 -0.004 0.000 0.204 311 Q C 0.977 177.077 176.000 0.167 0.000 0.933 311 Q CA 0.200 56.111 55.803 0.178 0.000 0.939 311 Q CB 0.051 28.866 28.738 0.129 0.000 1.044 311 Q HN 0.409 nan 8.270 nan 0.000 0.513 312 A N 0.752 123.614 122.820 0.070 0.000 2.366 312 A HA 0.066 4.384 4.320 -0.004 0.000 0.249 312 A C 1.182 178.807 177.584 0.069 0.000 1.084 312 A CA -0.140 51.931 52.037 0.057 0.000 0.794 312 A CB 0.448 19.457 19.000 0.015 0.000 1.034 312 A HN 0.177 nan 8.150 nan 0.000 0.491 313 E N -0.115 120.129 120.200 0.074 0.000 2.085 313 E HA -0.188 4.160 4.350 -0.004 0.000 0.194 313 E C -0.160 176.451 176.600 0.019 0.000 0.994 313 E CA 1.696 58.145 56.400 0.081 0.000 0.801 313 E CB 0.102 29.835 29.700 0.055 0.000 0.743 313 E HN 0.725 nan 8.360 nan 0.000 0.453 314 D N -1.486 118.907 120.400 -0.011 0.000 2.412 314 D HA 0.271 4.909 4.640 -0.004 0.000 0.224 314 D C 0.298 176.564 176.300 -0.056 0.000 1.093 314 D CA 0.264 54.243 54.000 -0.034 0.000 0.850 314 D CB 1.240 42.028 40.800 -0.020 0.000 1.046 314 D HN 0.147 nan 8.370 nan 0.000 0.507 315 A N 4.303 127.061 122.820 -0.103 0.000 1.877 315 A HA -0.237 4.081 4.320 -0.004 0.000 0.216 315 A C 2.043 179.571 177.584 -0.093 0.000 1.186 315 A CA 1.275 53.233 52.037 -0.133 0.000 0.620 315 A CB -0.771 18.111 19.000 -0.196 0.000 0.822 315 A HN 0.829 nan 8.150 nan 0.000 0.443 316 H N -0.560 118.414 119.070 -0.160 0.000 2.290 316 H HA -0.174 4.380 4.556 -0.004 0.000 0.298 316 H C 2.211 177.467 175.328 -0.120 0.000 1.087 316 H CA 2.336 58.288 56.048 -0.159 0.000 1.291 316 H CB -0.162 29.497 29.762 -0.170 0.000 1.369 316 H HN 0.502 nan 8.280 nan 0.000 0.492 317 Q N 0.678 120.546 119.800 0.113 0.000 2.119 317 Q HA -0.019 4.319 4.340 -0.004 0.000 0.201 317 Q C 2.401 178.392 176.000 -0.016 0.000 0.972 317 Q CA 1.850 57.689 55.803 0.060 0.000 0.847 317 Q CB -0.591 28.166 28.738 0.032 0.000 0.903 317 Q HN 0.496 nan 8.270 nan 0.000 0.433 318 A N 0.190 122.988 122.820 -0.038 0.000 1.883 318 A HA -0.170 4.148 4.320 -0.004 0.000 0.217 318 A C 2.007 179.547 177.584 -0.073 0.000 1.186 318 A CA 1.625 53.632 52.037 -0.050 0.000 0.624 318 A CB -0.960 18.006 19.000 -0.057 0.000 0.822 318 A HN 0.469 nan 8.150 nan 0.000 0.444 319 L N -0.859 120.297 121.223 -0.113 0.000 2.046 319 L HA -0.101 4.237 4.340 -0.004 0.000 0.208 319 L C 2.246 179.038 176.870 -0.130 0.000 1.077 319 L CA 1.995 56.753 54.840 -0.137 0.000 0.747 319 L CB -0.677 41.268 42.059 -0.190 0.000 0.896 319 L HN 0.359 nan 8.230 nan 0.000 0.432 320 L N -0.105 121.031 121.223 -0.146 0.000 2.012 320 L HA -0.222 4.116 4.340 -0.004 0.000 0.210 320 L C 2.413 179.254 176.870 -0.048 0.000 1.073 320 L CA 1.915 56.692 54.840 -0.105 0.000 0.748 320 L CB -0.817 41.193 42.059 -0.081 0.000 0.891 320 L HN 0.426 nan 8.230 nan 0.000 0.431 321 E N -1.319 118.859 120.200 -0.036 0.000 2.118 321 E HA -0.214 4.134 4.350 -0.004 0.000 0.195 321 E C 1.905 178.499 176.600 -0.012 0.000 0.992 321 E CA 1.744 58.133 56.400 -0.017 0.000 0.804 321 E CB -0.287 29.404 29.700 -0.014 0.000 0.741 321 E HN 0.570 nan 8.360 nan 0.000 0.458 322 T N 1.111 115.648 114.554 -0.029 0.000 2.737 322 T HA -0.107 4.241 4.350 -0.004 0.000 0.265 322 T C 1.817 176.524 174.700 0.013 0.000 1.038 322 T CA 0.930 63.014 62.100 -0.026 0.000 1.144 322 T CB -0.034 68.793 68.868 -0.068 0.000 0.866 322 T HN 0.073 nan 8.240 nan 0.000 0.434 323 M N 1.305 120.907 119.600 0.003 0.000 2.213 323 M HA -0.048 4.430 4.480 -0.004 0.000 0.263 323 M C 2.169 178.558 176.300 0.149 0.000 1.062 323 M CA 1.483 56.834 55.300 0.084 0.000 1.105 323 M CB -1.009 31.607 32.600 0.026 0.000 1.385 323 M HN 0.392 nan 8.290 nan 0.000 0.417 324 Q N -0.358 119.481 119.800 0.064 0.000 2.084 324 Q HA -0.036 4.301 4.340 -0.004 0.000 0.194 324 Q C 1.826 177.851 176.000 0.041 0.000 0.969 324 Q CA 0.951 56.781 55.803 0.044 0.000 0.829 324 Q CB -0.024 28.723 28.738 0.014 0.000 0.904 324 Q HN 0.514 nan 8.270 nan 0.000 0.464 325 N N 0.491 119.211 118.700 0.033 0.000 2.250 325 N HA -0.056 4.682 4.740 -0.004 0.000 0.181 325 N C 1.102 176.641 175.510 0.048 0.000 1.017 325 N CA 0.920 53.987 53.050 0.029 0.000 0.866 325 N CB 0.135 38.633 38.487 0.017 0.000 0.985 325 N HN 0.064 nan 8.380 nan 0.000 0.429 326 K N -0.762 119.677 120.400 0.064 0.000 2.358 326 K HA 0.164 4.481 4.320 -0.004 0.000 0.197 326 K C 0.383 177.084 176.600 0.169 0.000 1.025 326 K CA -0.105 56.227 56.287 0.075 0.000 1.104 326 K CB 0.456 32.965 32.500 0.015 0.000 0.855 326 K HN 0.119 nan 8.250 nan 0.000 0.531 327 F N -0.078 119.853 119.950 -0.030 0.000 1.941 327 F HA 0.260 4.785 4.527 -0.004 0.000 0.230 327 F C 1.676 177.459 175.800 -0.029 0.000 1.181 327 F CA -0.394 57.588 58.000 -0.030 0.000 1.294 327 F CB -0.386 38.596 39.000 -0.030 0.000 1.748 327 F HN -0.276 nan 8.300 nan 0.000 0.419 328 I N 0.461 120.954 120.570 -0.129 0.000 2.151 328 I HA -0.283 3.884 4.170 -0.004 0.000 0.243 328 I C 1.167 177.191 176.117 -0.155 0.000 1.080 328 I CA 1.907 63.061 61.300 -0.243 0.000 1.339 328 I CB -0.502 37.438 38.000 -0.100 0.000 1.039 328 I HN 0.151 nan 8.210 nan 0.000 0.409 329 S N 0.200 115.864 115.700 -0.061 0.000 2.622 329 S HA 0.085 4.553 4.470 -0.004 0.000 0.236 329 S C 0.544 175.138 174.600 -0.011 0.000 0.956 329 S CA -0.218 57.958 58.200 -0.040 0.000 0.971 329 S CB -0.025 63.164 63.200 -0.019 0.000 0.782 329 S HN 0.313 nan 8.310 nan 0.000 0.468 330 S N 2.703 118.403 115.700 -0.000 0.000 2.510 330 S HA 0.194 4.662 4.470 -0.004 0.000 0.279 330 S C -1.664 172.979 174.600 0.071 0.000 1.284 330 S CA -1.414 56.835 58.200 0.081 0.000 1.059 330 S CB 0.771 64.046 63.200 0.126 0.000 0.901 330 S HN 0.050 nan 8.310 nan 0.000 0.491 331 P HA -0.068 nan 4.420 nan 0.000 0.218 331 P C 0.681 177.919 177.300 -0.104 0.000 1.148 331 P CA 1.149 64.216 63.100 -0.055 0.000 0.822 331 P CB -0.013 31.611 31.700 -0.127 0.000 0.784 332 F N -1.454 118.473 119.950 -0.038 0.000 2.408 332 F HA -0.050 4.475 4.527 -0.004 0.000 0.300 332 F C 1.667 177.434 175.800 -0.055 0.000 1.090 332 F CA 1.102 59.082 58.000 -0.033 0.000 1.427 332 F CB -0.690 38.301 39.000 -0.014 0.000 1.070 332 F HN -0.116 nan 8.300 nan 0.000 0.549 333 L N -1.309 119.947 121.223 0.055 0.000 3.014 333 L HA 0.372 4.710 4.340 -0.004 0.000 0.263 333 L C 1.983 178.783 176.870 -0.118 0.000 1.207 333 L CA -0.005 54.784 54.840 -0.084 0.000 1.017 333 L CB -0.377 41.549 42.059 -0.221 0.000 1.360 333 L HN 0.003 nan 8.230 nan 0.000 0.560 334 A N 0.130 122.901 122.820 -0.081 0.000 1.986 334 A HA -0.180 4.137 4.320 -0.004 0.000 0.220 334 A C 2.308 179.846 177.584 -0.076 0.000 1.171 334 A CA 2.144 54.132 52.037 -0.082 0.000 0.640 334 A CB -0.291 18.663 19.000 -0.078 0.000 0.811 334 A HN 0.386 nan 8.150 nan 0.000 0.451 335 S N 0.103 115.763 115.700 -0.067 0.000 2.607 335 S HA 0.037 4.504 4.470 -0.004 0.000 0.224 335 S C 0.385 174.954 174.600 -0.051 0.000 0.969 335 S CA 0.089 58.259 58.200 -0.049 0.000 0.927 335 S CB -0.077 63.104 63.200 -0.032 0.000 0.772 335 S HN 0.561 nan 8.310 nan 0.000 0.533 336 E N 2.901 123.046 120.200 -0.091 0.000 2.313 336 E HA 0.125 4.472 4.350 -0.004 0.000 0.272 336 E C -0.411 176.136 176.600 -0.088 0.000 1.038 336 E CA -0.250 56.088 56.400 -0.104 0.000 0.863 336 E CB 0.533 30.074 29.700 -0.265 0.000 1.060 336 E HN 0.352 nan 8.360 nan 0.000 0.402 337 D N 0.463 120.837 120.400 -0.043 0.000 2.479 337 D HA 0.372 5.009 4.640 -0.004 0.000 0.247 337 D C 0.078 176.366 176.300 -0.019 0.000 1.119 337 D CA -0.810 53.172 54.000 -0.029 0.000 0.922 337 D CB 0.339 41.136 40.800 -0.005 0.000 1.014 337 D HN 0.520 nan 8.370 nan 0.000 0.510 338 G N 0.518 109.283 108.800 -0.058 0.000 3.445 338 G HA2 -0.066 3.892 3.960 -0.004 0.000 0.686 338 G HA3 -0.066 3.892 3.960 -0.004 0.000 0.686 338 G C -0.921 173.932 174.900 -0.078 0.000 1.113 338 G CA -0.753 44.322 45.100 -0.042 0.000 0.974 338 G HN 0.430 nan 8.290 nan 0.000 0.492 339 V N 3.982 123.783 119.914 -0.188 0.000 2.350 339 V HA 0.604 4.722 4.120 -0.004 0.000 0.276 339 V C 0.752 176.780 176.094 -0.110 0.000 1.028 339 V CA -0.474 61.616 62.300 -0.351 0.000 0.860 339 V CB 1.278 32.628 31.823 -0.788 0.000 0.990 339 V HN 0.635 nan 8.190 nan 0.000 0.453 340 L N 5.161 126.509 121.223 0.208 0.000 2.313 340 L HA 0.970 5.308 4.340 -0.004 0.000 0.283 340 L C 0.506 177.610 176.870 0.390 0.000 1.013 340 L CA -0.071 54.906 54.840 0.229 0.000 0.816 340 L CB 1.727 43.865 42.059 0.132 0.000 1.236 340 L HN 0.803 nan 8.230 nan 0.000 0.419 341 G N 1.276 110.330 108.800 0.424 0.000 2.387 341 G HA2 0.577 4.534 3.960 -0.004 0.000 0.294 341 G HA3 0.577 4.534 3.960 -0.004 0.000 0.294 341 G C -1.569 173.425 174.900 0.157 0.000 1.509 341 G CA -0.105 45.180 45.100 0.309 0.000 0.806 341 G HN 0.794 nan 8.290 nan 0.000 0.546 342 G N -1.693 107.095 108.800 -0.020 0.000 2.672 342 G HA2 1.019 4.977 3.960 -0.004 0.000 0.292 342 G HA3 1.019 4.977 3.960 -0.004 0.000 0.292 342 G C -0.884 173.923 174.900 -0.155 0.000 1.375 342 G CA 0.059 45.139 45.100 -0.033 0.000 0.890 342 G HN 2.047 nan 8.290 nan 0.000 0.476 343 V N -1.841 118.017 119.914 -0.093 0.000 3.077 343 V HA 0.826 4.943 4.120 -0.004 0.000 0.299 343 V C -0.671 175.450 176.094 0.046 0.000 1.276 343 V CA -1.150 61.099 62.300 -0.085 0.000 0.993 343 V CB 1.374 33.134 31.823 -0.105 0.000 1.076 343 V HN 1.256 nan 8.190 nan 0.000 0.434 344 I N 2.327 122.956 120.570 0.099 0.000 2.569 344 I HA 1.006 5.174 4.170 -0.004 0.000 0.296 344 I C -0.341 175.881 176.117 0.174 0.000 1.028 344 I CA -1.113 60.322 61.300 0.225 0.000 1.082 344 I CB 1.962 40.140 38.000 0.297 0.000 1.264 344 I HN 0.899 nan 8.210 nan 0.000 0.429 345 V N 3.919 123.946 119.914 0.188 0.000 3.114 345 V HA 0.872 4.990 4.120 -0.004 0.000 0.308 345 V C -1.159 175.054 176.094 0.199 0.000 1.168 345 V CA -0.739 61.647 62.300 0.143 0.000 1.015 345 V CB 1.881 33.737 31.823 0.056 0.000 1.050 345 V HN 1.018 nan 8.190 nan 0.000 0.433 346 L N 0.135 121.464 121.223 0.176 0.000 2.466 346 L HA 0.910 5.247 4.340 -0.004 0.000 0.258 346 L C -0.785 176.157 176.870 0.119 0.000 0.973 346 L CA -0.921 54.043 54.840 0.207 0.000 0.826 346 L CB 2.095 44.331 42.059 0.296 0.000 1.372 346 L HN 1.109 nan 8.230 nan 0.000 0.409 347 R N 1.520 122.064 120.500 0.073 0.000 2.564 347 R HA 0.875 5.213 4.340 -0.004 0.000 0.284 347 R C -1.455 174.887 176.300 0.069 0.000 1.031 347 R CA 0.099 56.216 56.100 0.029 0.000 0.904 347 R CB 1.937 32.147 30.300 -0.149 0.000 1.199 347 R HN 1.111 nan 8.270 nan 0.000 0.443 348 S N 2.075 117.867 115.700 0.154 0.000 2.570 348 S HA 0.769 5.237 4.470 -0.004 0.000 0.286 348 S C -0.689 174.057 174.600 0.244 0.000 1.099 348 S CA -0.722 57.578 58.200 0.167 0.000 0.913 348 S CB 1.545 64.819 63.200 0.123 0.000 1.085 348 S HN 0.873 nan 8.310 nan 0.000 0.480 349 C N -0.450 118.965 119.300 0.192 0.000 2.782 349 C HA 0.961 5.418 4.460 -0.004 0.000 0.328 349 C C 0.273 175.303 174.990 0.068 0.000 1.145 349 C CA -0.483 58.608 59.018 0.121 0.000 1.358 349 C CB 0.265 28.070 27.740 0.108 0.000 1.841 349 C HN 1.429 nan 8.230 nan 0.000 0.477 350 R N 0.631 121.152 120.500 0.035 0.000 2.643 350 R HA 0.685 5.023 4.340 -0.004 0.000 0.270 350 R C -0.054 176.258 176.300 0.019 0.000 1.061 350 R CA 0.442 56.560 56.100 0.031 0.000 1.107 350 R CB -0.442 29.872 30.300 0.023 0.000 0.999 350 R HN 1.157 nan 8.270 nan 0.000 0.460 363 T N -1.355 113.218 114.554 0.030 0.000 2.940 363 T HA 0.826 5.174 4.350 -0.004 0.000 0.288 363 T C -1.026 173.701 174.700 0.045 0.000 1.045 363 T CA -0.861 61.262 62.100 0.038 0.000 1.018 363 T CB 1.579 70.466 68.868 0.031 0.000 1.151 363 T HN 0.338 nan 8.240 nan 0.000 0.529 364 L N 1.898 123.154 121.223 0.054 0.000 2.343 364 L HA 0.537 4.874 4.340 -0.004 0.000 0.278 364 L C -0.901 175.999 176.870 0.051 0.000 0.996 364 L CA -1.131 53.745 54.840 0.061 0.000 0.831 364 L CB 1.479 43.585 42.059 0.078 0.000 1.232 364 L HN 0.720 nan 8.230 nan 0.000 0.413 365 L N 7.050 128.305 121.223 0.053 0.000 2.260 365 L HA 0.475 4.813 4.340 -0.004 0.000 0.289 365 L C -1.111 175.784 176.870 0.042 0.000 1.057 365 L CA -0.176 54.689 54.840 0.041 0.000 0.811 365 L CB 1.303 43.393 42.059 0.052 0.000 1.184 365 L HN 0.397 nan 8.230 nan 0.000 0.429 366 V N 5.892 125.806 119.914 -0.001 0.000 2.357 366 V HA 0.404 4.522 4.120 -0.004 0.000 0.284 366 V C -0.066 176.007 176.094 -0.035 0.000 1.018 366 V CA -0.776 61.514 62.300 -0.017 0.000 0.841 366 V CB 1.792 33.557 31.823 -0.096 0.000 0.991 366 V HN 0.710 nan 8.190 nan 0.000 0.437 367 E N 4.990 125.171 120.200 -0.032 0.000 2.166 367 E HA 0.665 5.012 4.350 -0.004 0.000 0.275 367 E C -1.198 175.392 176.600 -0.016 0.000 0.941 367 E CA -0.458 55.869 56.400 -0.121 0.000 0.784 367 E CB 2.103 31.701 29.700 -0.170 0.000 1.115 367 E HN 0.640 nan 8.360 nan 0.000 0.399 368 F N 1.014 120.870 119.950 -0.157 0.000 2.565 368 F HA 0.758 5.283 4.527 -0.004 0.000 0.313 368 F C -1.552 174.170 175.800 -0.131 0.000 1.091 368 F CA -1.213 56.759 58.000 -0.048 0.000 0.915 368 F CB 0.831 39.905 39.000 0.125 0.000 1.208 368 F HN 0.163 nan 8.300 nan 0.000 0.453 369 L N 1.855 123.094 121.223 0.026 0.000 2.479 369 L HA 0.703 5.041 4.340 -0.004 0.000 0.255 369 L C -1.581 175.339 176.870 0.082 0.000 1.026 369 L CA -0.595 54.111 54.840 -0.223 0.000 0.842 369 L CB 2.093 43.968 42.059 -0.307 0.000 1.444 369 L HN 0.917 nan 8.230 nan 0.000 0.409 370 W N -0.285 121.035 121.300 0.034 0.000 3.138 370 W HA 0.898 5.556 4.660 -0.004 0.000 0.331 370 W C -0.916 175.627 176.519 0.040 0.000 1.166 370 W CA -1.033 56.352 57.345 0.066 0.000 1.212 370 W CB 1.484 31.028 29.460 0.140 0.000 1.399 370 W HN 0.544 nan 8.180 nan 0.000 0.514 371 S N 1.553 117.407 115.700 0.256 0.000 2.556 371 S HA 0.797 5.265 4.470 -0.004 0.000 0.271 371 S C -1.473 173.245 174.600 0.197 0.000 1.135 371 S CA -0.596 57.677 58.200 0.121 0.000 0.858 371 S CB 0.843 64.012 63.200 -0.053 0.000 1.114 371 S HN 1.096 nan 8.310 nan 0.000 0.468 372 H N -1.131 117.987 119.070 0.082 0.000 3.037 372 H HA 0.564 5.118 4.556 -0.004 0.000 0.336 372 H C 0.053 175.445 175.328 0.108 0.000 1.323 372 H CA -0.294 55.801 56.048 0.078 0.000 1.159 372 H CB 0.893 30.692 29.762 0.063 0.000 1.882 372 H HN 0.449 nan 8.280 nan 0.000 0.535 373 T N -2.009 112.670 114.554 0.208 0.000 3.040 373 T HA 0.182 4.530 4.350 -0.004 0.000 0.266 373 T C 0.543 175.364 174.700 0.201 0.000 1.005 373 T CA 0.381 62.572 62.100 0.150 0.000 0.906 373 T CB -0.522 68.457 68.868 0.184 0.000 1.082 373 T HN 0.883 nan 8.240 nan 0.000 0.531 374 T N -0.068 114.669 114.554 0.306 0.000 2.828 374 T HA 0.379 4.727 4.350 -0.004 0.000 0.290 374 T C 1.041 175.926 174.700 0.308 0.000 1.019 374 T CA -0.602 61.644 62.100 0.242 0.000 1.031 374 T CB 1.445 70.394 68.868 0.134 0.000 1.001 374 T HN 0.178 nan 8.240 nan 0.000 0.531 375 E N 0.642 120.975 120.200 0.222 0.000 2.086 375 E HA -0.108 4.239 4.350 -0.004 0.000 0.200 375 E C 1.021 177.739 176.600 0.197 0.000 1.012 375 E CA 1.707 58.234 56.400 0.211 0.000 0.812 375 E CB -0.011 29.831 29.700 0.236 0.000 0.743 375 E HN 0.828 nan 8.360 nan 0.000 0.453 376 S N -1.495 114.248 115.700 0.071 0.000 2.752 376 S HA 0.618 5.086 4.470 -0.004 0.000 0.284 376 S C -0.857 173.481 174.600 -0.437 0.000 1.189 376 S CA -1.052 57.053 58.200 -0.158 0.000 0.835 376 S CB 2.265 65.474 63.200 0.014 0.000 1.192 376 S HN 0.108 nan 8.310 nan 0.000 0.506 377 M N 1.028 120.333 119.600 -0.492 0.000 2.346 377 M HA 0.472 4.950 4.480 -0.004 0.000 0.287 377 M C -2.062 174.037 176.300 -0.335 0.000 1.100 377 M CA -0.469 54.573 55.300 -0.431 0.000 0.950 377 M CB 1.625 33.906 32.600 -0.533 0.000 1.815 377 M HN 1.107 nan 8.290 nan 0.000 0.497 378 C N 5.576 124.705 119.300 -0.286 0.000 2.350 378 C HA 0.940 5.398 4.460 -0.004 0.000 0.348 378 C C -0.465 174.403 174.990 -0.203 0.000 1.260 378 C CA -0.049 58.830 59.018 -0.230 0.000 1.966 378 C CB 0.500 28.143 27.740 -0.162 0.000 2.380 378 C HN 0.748 nan 8.230 nan 0.000 0.535 379 V N 3.613 123.383 119.914 -0.239 0.000 3.102 379 V HA 1.058 5.176 4.120 -0.004 0.000 0.312 379 V C -0.132 175.889 176.094 -0.122 0.000 1.135 379 V CA -0.055 62.121 62.300 -0.208 0.000 1.022 379 V CB 1.479 33.017 31.823 -0.475 0.000 1.056 379 V HN 1.282 nan 8.190 nan 0.000 0.436 380 G N 1.157 109.928 108.800 -0.049 0.000 2.719 380 G HA2 0.796 4.753 3.960 -0.004 0.000 0.298 380 G HA3 0.796 4.753 3.960 -0.004 0.000 0.298 380 G C -1.745 173.156 174.900 0.001 0.000 1.411 380 G CA -0.547 44.495 45.100 -0.095 0.000 0.991 380 G HN 1.742 nan 8.290 nan 0.000 0.509 381 Y N -0.965 119.249 120.300 -0.143 0.000 2.597 381 Y HA 0.859 5.407 4.550 -0.004 0.000 0.340 381 Y C -0.651 175.108 175.900 -0.235 0.000 1.097 381 Y CA -1.925 56.007 58.100 -0.280 0.000 1.037 381 Y CB 2.179 40.519 38.460 -0.200 0.000 1.305 381 Y HN 0.740 nan 8.280 nan 0.000 0.463 382 M N 2.471 121.900 119.600 -0.284 0.000 2.426 382 M HA 0.509 4.987 4.480 -0.004 0.000 0.289 382 M C -1.933 174.336 176.300 -0.052 0.000 1.168 382 M CA -0.383 54.844 55.300 -0.121 0.000 0.933 382 M CB 2.315 34.826 32.600 -0.148 0.000 1.750 382 M HN 0.904 nan 8.290 nan 0.000 0.494 383 S N 2.102 117.902 115.700 0.166 0.000 2.509 383 S HA 0.747 5.215 4.470 -0.004 0.000 0.297 383 S C 0.861 175.532 174.600 0.117 0.000 1.118 383 S CA 0.213 58.562 58.200 0.249 0.000 1.074 383 S CB 1.735 65.102 63.200 0.278 0.000 1.038 383 S HN 0.864 nan 8.310 nan 0.000 0.498 384 A N 3.939 126.824 122.820 0.109 0.000 1.908 384 A HA -0.131 4.187 4.320 -0.004 0.000 0.218 384 A C 2.021 179.645 177.584 0.066 0.000 1.181 384 A CA 1.774 53.853 52.037 0.071 0.000 0.627 384 A CB -0.878 18.171 19.000 0.081 0.000 0.818 384 A HN 0.936 nan 8.150 nan 0.000 0.445 385 Q N -0.608 119.241 119.800 0.082 0.000 2.050 385 Q HA -0.168 4.169 4.340 -0.004 0.000 0.202 385 Q C 1.618 177.655 176.000 0.062 0.000 0.980 385 Q CA 1.439 57.282 55.803 0.066 0.000 0.840 385 Q CB -0.225 28.555 28.738 0.070 0.000 0.898 385 Q HN 0.589 nan 8.270 nan 0.000 0.424 386 D N -0.494 119.953 120.400 0.078 0.000 2.178 386 D HA -0.092 4.546 4.640 -0.004 0.000 0.201 386 D C 1.098 177.427 176.300 0.048 0.000 0.980 386 D CA 1.366 55.409 54.000 0.071 0.000 0.842 386 D CB -0.157 40.702 40.800 0.098 0.000 0.948 386 D HN 0.482 nan 8.370 nan 0.000 0.472 387 G N 1.632 110.457 108.800 0.041 0.000 2.233 387 G HA2 -0.322 3.635 3.960 -0.004 0.000 0.270 387 G HA3 -0.322 3.635 3.960 -0.004 0.000 0.270 387 G C 0.013 174.918 174.900 0.007 0.000 1.011 387 G CA 0.972 46.084 45.100 0.020 0.000 0.762 387 G HN 0.496 nan 8.290 nan 0.000 0.511 388 K N -1.163 119.243 120.400 0.009 0.000 2.616 388 K HA 0.778 5.096 4.320 -0.004 0.000 0.241 388 K C 0.009 176.583 176.600 -0.042 0.000 0.961 388 K CA -0.344 55.938 56.287 -0.009 0.000 0.942 388 K CB 1.869 34.375 32.500 0.009 0.000 1.153 388 K HN 0.714 nan 8.250 nan 0.000 0.452 389 A N 3.822 126.595 122.820 -0.079 0.000 2.440 389 A HA 0.274 4.592 4.320 -0.004 0.000 0.251 389 A C -0.594 176.871 177.584 -0.199 0.000 1.089 389 A CA -0.256 51.693 52.037 -0.147 0.000 0.779 389 A CB 0.270 19.185 19.000 -0.142 0.000 1.022 389 A HN 0.775 nan 8.150 nan 0.000 0.492 390 K N 0.873 121.046 120.400 -0.377 0.000 2.318 390 K HA 0.650 4.968 4.320 -0.004 0.000 0.249 390 K C -0.416 175.878 176.600 -0.509 0.000 0.942 390 K CA -0.549 55.470 56.287 -0.448 0.000 0.808 390 K CB 2.169 34.310 32.500 -0.597 0.000 1.189 390 K HN 0.815 nan 8.250 nan 0.000 0.428 391 T N -1.212 113.193 114.554 -0.249 0.000 2.916 391 T HA 0.505 4.852 4.350 -0.004 0.000 0.292 391 T C -1.192 173.530 174.700 0.036 0.000 1.055 391 T CA -0.790 61.230 62.100 -0.133 0.000 1.009 391 T CB 1.535 70.356 68.868 -0.079 0.000 1.118 391 T HN 0.775 nan 8.240 nan 0.000 0.497 392 H N 0.687 119.707 119.070 -0.084 0.000 3.086 392 H HA 0.519 5.073 4.556 -0.004 0.000 0.353 392 H C -1.718 173.560 175.328 -0.083 0.000 1.134 392 H CA -1.026 55.004 56.048 -0.031 0.000 1.248 392 H CB 1.129 30.919 29.762 0.048 0.000 1.878 392 H HN 0.654 nan 8.280 nan 0.000 0.527 393 I N 4.092 124.270 120.570 -0.653 0.000 2.307 393 I HA 0.174 4.342 4.170 -0.004 0.000 0.287 393 I C 0.427 176.122 176.117 -0.704 0.000 1.054 393 I CA -0.087 60.927 61.300 -0.477 0.000 1.218 393 I CB 0.421 38.328 38.000 -0.155 0.000 1.398 393 I HN 0.537 nan 8.210 nan 0.000 0.475 394 S N 6.836 122.269 115.700 -0.444 0.000 2.528 394 S HA 0.490 4.958 4.470 -0.004 0.000 0.277 394 S C -0.093 174.550 174.600 0.072 0.000 1.297 394 S CA -0.226 57.984 58.200 0.016 0.000 1.052 394 S CB 0.698 64.116 63.200 0.363 0.000 0.917 394 S HN 0.587 nan 8.310 nan 0.000 0.492 395 R N 3.348 123.960 120.500 0.187 0.000 2.795 395 R HA 0.578 4.915 4.340 -0.004 0.000 0.275 395 R C -1.089 175.324 176.300 0.189 0.000 0.981 395 R CA -0.639 55.536 56.100 0.126 0.000 0.917 395 R CB 0.848 31.105 30.300 -0.072 0.000 1.202 395 R HN 0.701 nan 8.270 nan 0.000 0.469 396 L N 3.782 125.104 121.223 0.165 0.000 2.464 396 L HA 0.388 4.725 4.340 -0.004 0.000 0.264 396 L C -1.653 175.249 176.870 0.052 0.000 1.199 396 L CA -1.730 53.160 54.840 0.082 0.000 0.818 396 L CB 0.486 42.590 42.059 0.075 0.000 1.102 396 L HN 0.518 nan 8.230 nan 0.000 0.473 397 P HA 0.136 nan 4.420 nan 0.000 0.268 397 P C -2.466 174.850 177.300 0.027 0.000 1.205 397 P CA -0.879 62.240 63.100 0.031 0.000 0.771 397 P CB -0.018 31.696 31.700 0.022 0.000 0.858 398 P HA 0.072 nan 4.420 nan 0.000 0.265 398 P C 1.048 178.360 177.300 0.020 0.000 1.193 398 P CA 1.233 64.346 63.100 0.022 0.000 0.765 398 P CB 0.193 31.905 31.700 0.020 0.000 0.823 399 G N 1.923 110.735 108.800 0.020 0.000 2.317 399 G HA2 -0.231 3.727 3.960 -0.004 0.000 0.227 399 G HA3 -0.231 3.727 3.960 -0.004 0.000 0.227 399 G C 0.534 175.445 174.900 0.018 0.000 1.042 399 G CA 0.010 45.121 45.100 0.018 0.000 0.623 399 G HN 0.852 nan 8.290 nan 0.000 0.509 400 A N 0.155 122.987 122.820 0.020 0.000 2.466 400 A HA 0.565 4.883 4.320 -0.004 0.000 0.238 400 A C 0.515 178.115 177.584 0.027 0.000 1.074 400 A CA 0.894 52.943 52.037 0.019 0.000 0.774 400 A CB 0.637 19.647 19.000 0.017 0.000 1.015 400 A HN 1.282 nan 8.150 nan 0.000 0.498 401 V N 1.740 121.669 119.914 0.025 0.000 2.398 401 V HA 0.521 4.639 4.120 -0.004 0.000 0.286 401 V C 0.851 176.971 176.094 0.044 0.000 1.026 401 V CA -0.326 61.994 62.300 0.033 0.000 0.868 401 V CB 0.951 32.788 31.823 0.023 0.000 0.982 401 V HN 1.197 nan 8.190 nan 0.000 0.443 402 A N 3.702 126.562 122.820 0.068 0.000 2.540 402 A HA 0.509 4.827 4.320 -0.004 0.000 0.239 402 A C 1.552 179.179 177.584 0.072 0.000 1.061 402 A CA 0.753 52.845 52.037 0.092 0.000 0.758 402 A CB -0.409 18.671 19.000 0.133 0.000 0.991 402 A HN 2.215 nan 8.150 nan 0.000 0.502 403 G N 0.870 109.710 108.800 0.067 0.000 2.205 403 G HA2 -0.252 3.706 3.960 -0.004 0.000 0.261 403 G HA3 -0.252 3.706 3.960 -0.004 0.000 0.261 403 G C 0.662 175.553 174.900 -0.016 0.000 0.980 403 G CA 0.800 45.917 45.100 0.028 0.000 0.632 403 G HN 0.752 nan 8.290 nan 0.000 0.533 404 Q N -0.516 119.285 119.800 0.001 0.000 2.342 404 Q HA 0.282 4.620 4.340 -0.004 0.000 0.261 404 Q C 1.032 177.028 176.000 -0.007 0.000 0.841 404 Q CA 0.977 56.772 55.803 -0.014 0.000 0.969 404 Q CB 0.729 29.463 28.738 -0.006 0.000 1.136 404 Q HN 0.497 nan 8.270 nan 0.000 0.528 405 S N 0.200 115.902 115.700 0.005 0.000 2.718 405 S HA 0.679 5.147 4.470 -0.004 0.000 0.300 405 S C -0.256 174.337 174.600 -0.012 0.000 1.117 405 S CA -0.627 57.572 58.200 -0.003 0.000 1.002 405 S CB 2.227 65.427 63.200 -0.001 0.000 1.092 405 S HN -0.064 nan 8.310 nan 0.000 0.542 406 V N 1.093 120.987 119.914 -0.034 0.000 2.577 406 V HA 0.743 4.861 4.120 -0.004 0.000 0.303 406 V C -0.298 175.724 176.094 -0.121 0.000 1.042 406 V CA -0.717 61.541 62.300 -0.070 0.000 0.872 406 V CB 1.410 33.212 31.823 -0.035 0.000 0.998 406 V HN 1.011 nan 8.190 nan 0.000 0.423 407 A N 5.509 128.180 122.820 -0.249 0.000 2.317 407 A HA 0.951 5.268 4.320 -0.004 0.000 0.327 407 A C -0.831 176.652 177.584 -0.168 0.000 1.178 407 A CA -0.573 51.330 52.037 -0.224 0.000 0.817 407 A CB 1.069 19.845 19.000 -0.373 0.000 1.189 407 A HN 0.964 nan 8.150 nan 0.000 0.489 408 I N 1.200 121.705 120.570 -0.108 0.000 2.610 408 I HA 0.521 4.689 4.170 -0.004 0.000 0.289 408 I C -1.125 174.848 176.117 -0.241 0.000 1.163 408 I CA -0.106 61.069 61.300 -0.209 0.000 1.044 408 I CB 1.725 39.514 38.000 -0.351 0.000 1.251 408 I HN 0.864 nan 8.210 nan 0.000 0.424 409 E N 4.313 124.191 120.200 -0.537 0.000 2.446 409 E HA 0.863 5.211 4.350 -0.004 0.000 0.276 409 E C -0.853 175.003 176.600 -1.240 0.000 0.969 409 E CA -1.090 54.880 56.400 -0.716 0.000 0.800 409 E CB 2.642 32.018 29.700 -0.540 0.000 1.341 409 E HN 0.838 nan 8.360 nan 0.000 0.460 410 G N -0.786 107.383 108.800 -1.052 0.000 2.342 410 G HA2 0.580 4.538 3.960 -0.004 0.000 0.297 410 G HA3 0.580 4.538 3.960 -0.004 0.000 0.297 410 G C -1.171 173.166 174.900 -0.939 0.000 1.313 410 G CA -0.065 44.366 45.100 -1.116 0.000 0.830 410 G HN 0.710 nan 8.290 nan 0.000 0.506 411 G N -2.141 105.816 108.800 -1.405 0.000 2.682 411 G HA2 0.734 4.692 3.960 -0.004 0.000 0.303 411 G HA3 0.734 4.692 3.960 -0.004 0.000 0.303 411 G C -1.855 172.411 174.900 -1.056 0.000 1.341 411 G CA -0.047 44.417 45.100 -1.059 0.000 0.784 411 G HN 1.355 nan 8.290 nan 0.000 0.497 412 V N -0.825 118.819 119.914 -0.450 0.000 2.823 412 V HA 0.709 4.827 4.120 -0.004 0.000 0.312 412 V C -0.727 175.368 176.094 0.001 0.000 1.072 412 V CA -0.654 61.521 62.300 -0.208 0.000 0.937 412 V CB 1.632 33.366 31.823 -0.149 0.000 1.013 412 V HN 1.066 nan 8.190 nan 0.000 0.430 413 C N 5.178 124.471 119.300 -0.012 0.000 2.701 413 C HA 0.619 5.077 4.460 -0.004 0.000 0.336 413 C C -0.541 174.428 174.990 -0.034 0.000 1.123 413 C CA -0.663 58.338 59.018 -0.028 0.000 1.326 413 C CB 1.275 28.889 27.740 -0.211 0.000 1.833 413 C HN 0.995 nan 8.230 nan 0.000 0.473 414 R N 4.226 124.730 120.500 0.006 0.000 2.295 414 R HA 0.697 5.035 4.340 -0.004 0.000 0.324 414 R C -1.064 175.261 176.300 0.040 0.000 0.968 414 R CA -0.506 55.606 56.100 0.021 0.000 0.837 414 R CB 1.205 31.519 30.300 0.023 0.000 1.133 414 R HN 0.587 nan 8.270 nan 0.000 0.450 415 L N 1.702 122.956 121.223 0.052 0.000 2.365 415 L HA 0.405 4.743 4.340 -0.004 0.000 0.267 415 L C 0.625 177.538 176.870 0.071 0.000 1.033 415 L CA -0.052 54.834 54.840 0.077 0.000 0.802 415 L CB 0.706 42.829 42.059 0.106 0.000 1.267 415 L HN 0.727 nan 8.230 nan 0.000 0.457 416 E N 0.000 120.246 120.200 0.077 0.000 2.725 416 E HA 0.000 4.348 4.350 -0.004 0.000 0.291 416 E CA 0.000 56.432 56.400 0.053 0.000 0.976 416 E CB 0.000 29.738 29.700 0.064 0.000 0.812 416 E HN 0.000 nan 8.360 nan 0.000 0.440