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 2at8_1_X DATA FIRST_RESID 1 DATA SEQUENCE AcTKNAIAQT GFNKDKYFNG DVWYVTDYLD LEPDDVPKRY cAALAAGTAS DATA SEQUENCE GKLKEALYHY DPKTQDTFYD VSELQVESLG KYTANFKKVD KNGNVKVAVT DATA SEQUENCE AGNYYTFTVM YADDSSALIH TcLHKGNKDL GDLYAVLNRN KDAAAGDKVK DATA SEQUENCE SAVSAATLEF SKFISTKENN cAYDNDSLKS LLTK 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.570 177.584 -0.023 0.000 1.274 1 A CA 0.000 52.026 52.037 -0.019 0.000 0.836 1 A CB 0.000 19.001 19.000 0.002 0.000 0.831 2 c N 2.274 120.871 118.600 -0.005 0.000 2.347 2 c HA 0.666 5.237 4.570 0.001 0.000 0.353 2 c C 1.762 175.886 174.090 0.057 0.000 1.273 2 c CA 0.455 56.800 56.329 0.026 0.000 1.861 2 c CB 0.091 42.637 42.510 0.060 0.000 2.420 2 c HN 1.080 nan 8.230 nan 0.000 0.542 3 T N -1.703 112.889 114.554 0.063 0.000 3.016 3 T HA 0.179 4.530 4.350 0.001 0.000 0.271 3 T C 0.181 174.907 174.700 0.044 0.000 0.968 3 T CA -0.010 62.121 62.100 0.052 0.000 0.891 3 T CB 0.146 69.041 68.868 0.045 0.000 1.149 3 T HN 0.511 nan 8.240 nan 0.000 0.524 4 K N 2.840 123.263 120.400 0.038 0.000 2.221 4 K HA 0.456 4.777 4.320 0.001 0.000 0.258 4 K C -1.091 175.429 176.600 -0.133 0.000 0.944 4 K CA -0.634 55.631 56.287 -0.037 0.000 0.823 4 K CB 1.625 34.101 32.500 -0.041 0.000 1.113 4 K HN 0.090 nan 8.250 nan 0.000 0.431 5 N N 1.878 120.517 118.700 -0.100 0.000 2.602 5 N HA 0.144 4.885 4.740 0.001 0.000 0.238 5 N C -0.924 174.490 175.510 -0.160 0.000 1.084 5 N CA -0.244 52.738 53.050 -0.114 0.000 0.952 5 N CB 0.368 38.824 38.487 -0.051 0.000 1.244 5 N HN 0.598 nan 8.380 nan 0.000 0.512 6 A N 3.920 126.557 122.820 -0.305 0.000 2.477 6 A HA 0.291 4.612 4.320 0.001 0.000 0.246 6 A C 0.246 177.755 177.584 -0.125 0.000 1.078 6 A CA -0.213 51.679 52.037 -0.241 0.000 0.770 6 A CB 0.089 18.860 19.000 -0.383 0.000 1.011 6 A HN 0.601 nan 8.150 nan 0.000 0.494 7 I N 1.961 122.488 120.570 -0.071 0.000 2.342 7 I HA 0.363 4.534 4.170 0.001 0.000 0.291 7 I C 1.022 177.099 176.117 -0.067 0.000 1.010 7 I CA -0.237 61.029 61.300 -0.057 0.000 1.308 7 I CB 0.587 38.569 38.000 -0.029 0.000 1.400 7 I HN 0.741 nan 8.210 nan 0.000 0.488 8 A N 6.179 128.944 122.820 -0.092 0.000 2.366 8 A HA 0.146 4.466 4.320 0.001 0.000 0.249 8 A C 0.467 178.014 177.584 -0.063 0.000 1.084 8 A CA -0.324 51.632 52.037 -0.136 0.000 0.794 8 A CB 0.176 19.067 19.000 -0.181 0.000 1.034 8 A HN 0.786 nan 8.150 nan 0.000 0.491 9 Q N 0.715 120.474 119.800 -0.068 0.000 2.286 9 Q HA 0.061 4.401 4.340 0.001 0.000 0.290 9 Q C -0.378 175.681 176.000 0.099 0.000 1.049 9 Q CA 0.376 56.211 55.803 0.053 0.000 0.923 9 Q CB 0.198 29.002 28.738 0.110 0.000 1.183 9 Q HN 0.712 nan 8.270 nan 0.000 0.383 10 T N 3.476 118.084 114.554 0.091 0.000 2.867 10 T HA 0.233 4.583 4.350 0.001 0.000 0.297 10 T C 0.877 175.649 174.700 0.120 0.000 0.989 10 T CA 0.735 62.888 62.100 0.089 0.000 1.159 10 T CB 0.374 69.281 68.868 0.066 0.000 0.928 10 T HN 0.941 nan 8.240 nan 0.000 0.538 11 G N 2.999 111.873 108.800 0.123 0.000 2.160 11 G HA2 -0.263 3.697 3.960 0.001 0.000 0.251 11 G HA3 -0.263 3.697 3.960 0.001 0.000 0.251 11 G C 0.078 175.072 174.900 0.156 0.000 1.008 11 G CA -0.250 44.920 45.100 0.116 0.000 0.724 11 G HN 0.790 nan 8.290 nan 0.000 0.514 12 F N 1.333 121.312 119.950 0.048 0.000 2.623 12 F HA 0.297 4.825 4.527 0.001 0.000 0.386 12 F C 0.528 176.385 175.800 0.094 0.000 1.068 12 F CA -0.512 57.522 58.000 0.057 0.000 1.265 12 F CB 0.560 39.592 39.000 0.053 0.000 1.026 12 F HN 0.139 nan 8.300 nan 0.000 0.568 13 N N 6.374 124.738 118.700 -0.560 0.000 2.678 13 N HA 0.057 4.797 4.740 0.001 0.000 0.231 13 N C 0.853 175.904 175.510 -0.764 0.000 1.038 13 N CA -0.125 52.656 53.050 -0.449 0.000 0.932 13 N CB 0.690 39.071 38.487 -0.176 0.000 1.176 13 N HN 0.887 nan 8.380 nan 0.000 0.511 14 K N 2.529 122.555 120.400 -0.623 0.000 2.026 14 K HA -0.115 4.205 4.320 0.001 0.000 0.208 14 K C 0.279 176.962 176.600 0.138 0.000 1.048 14 K CA 1.370 57.526 56.287 -0.220 0.000 0.929 14 K CB 0.268 32.859 32.500 0.151 0.000 0.713 14 K HN 0.363 nan 8.250 nan 0.000 0.439 15 D N 0.738 121.172 120.400 0.057 0.000 2.178 15 D HA -0.128 4.513 4.640 0.001 0.000 0.201 15 D C 1.699 178.059 176.300 0.101 0.000 0.980 15 D CA 1.113 55.175 54.000 0.104 0.000 0.842 15 D CB 0.056 40.885 40.800 0.049 0.000 0.948 15 D HN 0.262 nan 8.370 nan 0.000 0.472 16 K N -0.562 119.867 120.400 0.049 0.000 2.057 16 K HA -0.143 4.178 4.320 0.001 0.000 0.206 16 K C 2.127 178.801 176.600 0.123 0.000 1.050 16 K CA 0.641 56.961 56.287 0.056 0.000 0.935 16 K CB -0.168 32.354 32.500 0.036 0.000 0.715 16 K HN 0.204 nan 8.250 nan 0.000 0.439 17 Y N 0.270 120.610 120.300 0.067 0.000 2.184 17 Y HA -0.102 4.449 4.550 0.002 0.000 0.290 17 Y C 0.692 176.630 175.900 0.063 0.000 1.129 17 Y CA 1.221 59.424 58.100 0.171 0.000 1.144 17 Y CB 0.137 38.691 38.460 0.156 0.000 0.995 17 Y HN -0.145 nan 8.280 nan 0.000 0.513 18 F N 2.162 122.300 119.950 0.314 0.000 2.752 18 F HA 0.146 4.673 4.527 0.000 0.000 0.332 18 F C 0.881 176.713 175.800 0.054 0.000 1.188 18 F CA -0.397 57.709 58.000 0.178 0.000 1.296 18 F CB -0.598 38.514 39.000 0.188 0.000 1.526 18 F HN 0.245 nan 8.300 nan 0.000 0.576 19 N N -0.128 118.623 118.700 0.086 0.000 2.280 19 N HA 0.153 4.894 4.740 0.001 0.000 0.192 19 N C 1.500 176.999 175.510 -0.019 0.000 1.109 19 N CA 0.696 53.757 53.050 0.019 0.000 0.855 19 N CB 0.439 38.900 38.487 -0.043 0.000 0.974 19 N HN 0.434 nan 8.380 nan 0.000 0.482 20 G N -0.407 108.385 108.800 -0.015 0.000 2.176 20 G HA2 -0.264 3.697 3.960 0.001 0.000 0.232 20 G HA3 -0.264 3.697 3.960 0.001 0.000 0.232 20 G C -0.343 174.494 174.900 -0.104 0.000 0.986 20 G CA 0.257 45.336 45.100 -0.034 0.000 0.643 20 G HN 0.599 nan 8.290 nan 0.000 0.522 21 D N -0.354 119.928 120.400 -0.198 0.000 2.466 21 D HA 0.602 5.242 4.640 0.001 0.000 0.262 21 D C 0.666 176.742 176.300 -0.374 0.000 1.177 21 D CA -0.325 53.502 54.000 -0.289 0.000 1.035 21 D CB 1.505 42.087 40.800 -0.364 0.000 1.105 21 D HN 0.195 nan 8.370 nan 0.000 0.551 22 V N 1.199 120.852 119.914 -0.434 0.000 2.539 22 V HA 0.340 4.460 4.120 0.001 0.000 0.292 22 V C -0.585 175.092 176.094 -0.695 0.000 1.045 22 V CA -0.455 61.544 62.300 -0.502 0.000 0.945 22 V CB 1.152 32.661 31.823 -0.523 0.000 0.993 22 V HN 0.455 nan 8.190 nan 0.000 0.464 23 W N 3.144 124.138 121.300 -0.511 0.000 2.587 23 W HA 0.627 5.288 4.660 0.002 0.000 0.324 23 W C -0.895 175.308 176.519 -0.528 0.000 1.040 23 W CA -0.533 56.568 57.345 -0.406 0.000 1.222 23 W CB 1.352 30.676 29.460 -0.227 0.000 1.381 23 W HN 0.451 nan 8.180 nan 0.000 0.483 24 Y N 1.790 122.169 120.300 0.133 0.000 2.342 24 Y HA 0.450 5.000 4.550 0.001 0.000 0.334 24 Y C 0.348 176.304 175.900 0.094 0.000 1.067 24 Y CA -1.235 56.839 58.100 -0.042 0.000 1.128 24 Y CB 0.810 39.186 38.460 -0.141 0.000 1.200 24 Y HN -0.027 nan 8.280 nan 0.000 0.464 25 V N 2.986 123.031 119.914 0.218 0.000 2.427 25 V HA 0.039 4.160 4.120 0.001 0.000 0.268 25 V C 0.871 177.142 176.094 0.295 0.000 1.046 25 V CA 0.490 62.938 62.300 0.247 0.000 0.970 25 V CB 0.624 32.573 31.823 0.211 0.000 1.001 25 V HN 1.082 nan 8.190 nan 0.000 0.476 26 T N 0.314 115.044 114.554 0.294 0.000 3.037 26 T HA 0.210 4.560 4.350 0.001 0.000 0.252 26 T C 0.162 175.038 174.700 0.293 0.000 1.073 26 T CA 0.131 62.396 62.100 0.274 0.000 1.091 26 T CB 0.129 69.139 68.868 0.237 0.000 0.935 26 T HN 0.648 nan 8.240 nan 0.000 0.488 27 D N -0.094 120.517 120.400 0.352 0.000 2.717 27 D HA 0.539 5.180 4.640 0.001 0.000 0.223 27 D C -1.601 175.000 176.300 0.500 0.000 1.240 27 D CA -0.856 53.347 54.000 0.339 0.000 0.801 27 D CB 1.532 42.543 40.800 0.352 0.000 1.556 27 D HN 0.469 nan 8.370 nan 0.000 0.462 28 Y N -0.124 120.351 120.300 0.292 0.000 2.588 28 Y HA 0.837 5.387 4.550 0.000 0.000 0.343 28 Y C -2.049 173.699 175.900 -0.253 0.000 1.065 28 Y CA -1.503 56.668 58.100 0.119 0.000 1.038 28 Y CB 1.301 39.785 38.460 0.041 0.000 1.297 28 Y HN 0.396 nan 8.280 nan 0.000 0.467 29 L N 2.863 123.884 121.223 -0.337 0.000 2.476 29 L HA 0.499 4.840 4.340 0.001 0.000 0.269 29 L C -1.825 174.960 176.870 -0.141 0.000 0.965 29 L CA -0.315 54.212 54.840 -0.521 0.000 0.845 29 L CB 1.802 43.089 42.059 -1.287 0.000 1.259 29 L HN 0.876 nan 8.230 nan 0.000 0.403 30 D N 4.331 124.698 120.400 -0.055 0.000 2.233 30 D HA 0.282 4.923 4.640 0.001 0.000 0.240 30 D C 1.059 177.338 176.300 -0.035 0.000 1.074 30 D CA -0.298 53.677 54.000 -0.043 0.000 0.838 30 D CB 1.723 42.494 40.800 -0.048 0.000 1.124 30 D HN 0.690 nan 8.370 nan 0.000 0.475 31 L N 2.295 123.520 121.223 0.003 0.000 2.265 31 L HA -0.065 4.276 4.340 0.001 0.000 0.215 31 L C 0.683 177.547 176.870 -0.010 0.000 1.117 31 L CA 1.001 55.852 54.840 0.018 0.000 0.782 31 L CB -0.091 42.011 42.059 0.072 0.000 0.914 31 L HN 0.332 nan 8.230 nan 0.000 0.441 32 E N 0.725 120.908 120.200 -0.028 0.000 2.167 32 E HA 0.115 4.465 4.350 0.001 0.000 0.247 32 E C -1.586 174.990 176.600 -0.040 0.000 0.961 32 E CA -1.641 54.739 56.400 -0.035 0.000 0.797 32 E CB 0.982 30.656 29.700 -0.044 0.000 1.182 32 E HN 0.085 nan 8.360 nan 0.000 0.437 33 P HA -0.148 nan 4.420 nan 0.000 0.220 33 P C 0.341 177.627 177.300 -0.024 0.000 1.148 33 P CA 0.938 64.021 63.100 -0.029 0.000 0.803 33 P CB 0.418 32.098 31.700 -0.033 0.000 0.782 34 D N -0.052 120.331 120.400 -0.029 0.000 2.371 34 D HA -0.088 4.552 4.640 0.001 0.000 0.221 34 D C 1.169 177.443 176.300 -0.043 0.000 0.986 34 D CA 0.711 54.694 54.000 -0.028 0.000 0.899 34 D CB -0.518 40.267 40.800 -0.025 0.000 0.902 34 D HN 0.153 nan 8.370 nan 0.000 0.530 35 D N -0.056 120.309 120.400 -0.059 0.000 2.269 35 D HA -0.049 4.591 4.640 0.001 0.000 0.208 35 D C 0.935 177.167 176.300 -0.113 0.000 0.963 35 D CA 0.468 54.418 54.000 -0.084 0.000 0.864 35 D CB 0.482 41.221 40.800 -0.101 0.000 0.936 35 D HN 0.185 nan 8.370 nan 0.000 0.505 36 V N -2.973 116.876 119.914 -0.109 0.000 2.962 36 V HA 0.640 4.760 4.120 0.001 0.000 0.313 36 V C -2.768 173.281 176.094 -0.075 0.000 1.099 36 V CA -2.285 59.910 62.300 -0.176 0.000 0.971 36 V CB 1.846 33.489 31.823 -0.299 0.000 1.028 36 V HN -0.316 nan 8.190 nan 0.000 0.430 37 P HA 0.322 nan 4.420 nan 0.000 0.271 37 P C 0.182 177.573 177.300 0.153 0.000 1.244 37 P CA -0.256 62.881 63.100 0.062 0.000 0.793 37 P CB 0.468 32.261 31.700 0.156 0.000 0.984 38 K N 0.115 120.595 120.400 0.132 0.000 2.366 38 K HA 0.046 4.366 4.320 0.001 0.000 0.198 38 K C 0.314 177.025 176.600 0.186 0.000 1.044 38 K CA 0.793 57.157 56.287 0.129 0.000 0.973 38 K CB 0.138 32.672 32.500 0.057 0.000 0.767 38 K HN 0.279 nan 8.250 nan 0.000 0.475 39 R N 0.137 120.767 120.500 0.216 0.000 2.513 39 R HA 0.392 4.732 4.340 0.001 0.000 0.301 39 R C -1.363 175.125 176.300 0.312 0.000 0.968 39 R CA -0.664 55.568 56.100 0.220 0.000 0.872 39 R CB 1.087 31.451 30.300 0.106 0.000 1.177 39 R HN -0.020 nan 8.270 nan 0.000 0.444 40 Y N -0.209 120.187 120.300 0.161 0.000 2.689 40 Y HA 0.491 5.042 4.550 0.001 0.000 0.333 40 Y C -1.117 174.842 175.900 0.100 0.000 1.208 40 Y CA -0.461 57.663 58.100 0.039 0.000 1.055 40 Y CB 2.019 40.398 38.460 -0.135 0.000 1.304 40 Y HN 0.626 nan 8.280 nan 0.000 0.455 41 c N 1.879 120.374 118.600 -0.176 0.000 3.090 41 c HA 1.022 5.592 4.570 0.001 0.000 0.305 41 c C -0.931 173.190 174.090 0.052 0.000 1.292 41 c CA -0.522 55.870 56.329 0.106 0.000 1.482 41 c CB 1.223 43.826 42.510 0.155 0.000 1.897 41 c HN 0.919 nan 8.230 nan 0.000 0.469 42 A N 0.776 123.747 122.820 0.251 0.000 2.594 42 A HA 0.979 5.299 4.320 0.001 0.000 0.296 42 A C -1.290 176.380 177.584 0.143 0.000 1.056 42 A CA 0.270 52.340 52.037 0.055 0.000 0.693 42 A CB 0.910 19.792 19.000 -0.196 0.000 1.278 42 A HN 2.282 nan 8.150 nan 0.000 0.408 43 A N 0.212 123.083 122.820 0.084 0.000 2.609 43 A HA 0.944 5.264 4.320 0.001 0.000 0.291 43 A C -1.466 176.109 177.584 -0.015 0.000 1.096 43 A CA -0.126 51.883 52.037 -0.046 0.000 0.684 43 A CB 1.178 20.012 19.000 -0.277 0.000 1.282 43 A HN 2.427 nan 8.150 nan 0.000 0.412 44 L N -2.349 118.846 121.223 -0.047 0.000 2.409 44 L HA 1.065 5.406 4.340 0.001 0.000 0.255 44 L C -0.311 176.544 176.870 -0.024 0.000 1.027 44 L CA -0.878 53.969 54.840 0.013 0.000 0.834 44 L CB 1.134 43.221 42.059 0.048 0.000 1.426 44 L HN 1.599 nan 8.230 nan 0.000 0.411 45 A N 0.358 123.185 122.820 0.011 0.000 2.374 45 A HA 1.043 5.364 4.320 0.001 0.000 0.317 45 A C -0.701 176.913 177.584 0.049 0.000 1.094 45 A CA -0.088 51.940 52.037 -0.016 0.000 0.765 45 A CB 1.480 20.464 19.000 -0.027 0.000 1.268 45 A HN 1.831 nan 8.150 nan 0.000 0.438 46 A N 0.589 123.434 122.820 0.042 0.000 2.408 46 A HA 0.910 5.231 4.320 0.001 0.000 0.295 46 A C -0.122 177.589 177.584 0.211 0.000 1.040 46 A CA 0.107 52.235 52.037 0.152 0.000 0.707 46 A CB 1.356 20.343 19.000 -0.022 0.000 1.235 46 A HN 2.430 nan 8.150 nan 0.000 0.418 47 G N -0.150 108.852 108.800 0.337 0.000 2.506 47 G HA2 0.562 4.522 3.960 0.001 0.000 0.292 47 G HA3 0.562 4.522 3.960 0.001 0.000 0.292 47 G C -1.050 173.942 174.900 0.153 0.000 1.425 47 G CA -0.350 44.892 45.100 0.238 0.000 0.788 47 G HN 0.729 nan 8.290 nan 0.000 0.490 48 T N 0.623 115.229 114.554 0.086 0.000 2.799 48 T HA 0.663 5.014 4.350 0.001 0.000 0.286 48 T C 0.094 174.807 174.700 0.021 0.000 0.973 48 T CA 0.324 62.436 62.100 0.020 0.000 1.035 48 T CB 1.362 70.232 68.868 0.004 0.000 0.932 48 T HN 1.261 nan 8.240 nan 0.000 0.469 49 A N 2.605 125.432 122.820 0.011 0.000 2.311 49 A HA 0.664 4.984 4.320 0.001 0.000 0.306 49 A C 0.638 178.224 177.584 0.004 0.000 1.189 49 A CA -0.686 51.358 52.037 0.011 0.000 0.791 49 A CB 0.701 19.711 19.000 0.016 0.000 1.172 49 A HN 0.988 nan 8.150 nan 0.000 0.481 50 S N 1.814 117.516 115.700 0.003 0.000 3.559 50 S HA -0.082 4.389 4.470 0.001 0.000 0.369 50 S C 1.548 176.147 174.600 -0.002 0.000 0.987 50 S CA 1.811 60.011 58.200 0.001 0.000 1.187 50 S CB -1.303 61.898 63.200 0.002 0.000 0.914 50 S HN 2.951 nan 8.310 nan 0.000 0.480 51 G N -0.096 108.702 108.800 -0.004 0.000 2.225 51 G HA2 -0.268 3.693 3.960 0.001 0.000 0.254 51 G HA3 -0.268 3.693 3.960 0.001 0.000 0.254 51 G C -0.173 174.716 174.900 -0.018 0.000 0.988 51 G CA 0.596 45.691 45.100 -0.009 0.000 0.625 51 G HN 0.721 nan 8.290 nan 0.000 0.527 52 K N 0.222 120.611 120.400 -0.018 0.000 2.185 52 K HA 0.615 4.936 4.320 0.001 0.000 0.269 52 K C -0.242 176.328 176.600 -0.050 0.000 0.987 52 K CA -1.093 55.177 56.287 -0.028 0.000 0.865 52 K CB 2.291 34.783 32.500 -0.014 0.000 1.090 52 K HN 0.200 nan 8.250 nan 0.000 0.450 53 L N 3.679 124.845 121.223 -0.095 0.000 2.361 53 L HA 0.153 4.493 4.340 0.001 0.000 0.278 53 L C -0.399 176.403 176.870 -0.113 0.000 1.113 53 L CA 0.733 55.459 54.840 -0.189 0.000 0.849 53 L CB 0.134 41.988 42.059 -0.341 0.000 1.155 53 L HN 0.337 nan 8.230 nan 0.000 0.452 54 K N 4.713 125.093 120.400 -0.033 0.000 2.435 54 K HA 0.585 4.906 4.320 0.001 0.000 0.251 54 K C -1.057 175.620 176.600 0.129 0.000 0.954 54 K CA -0.707 55.608 56.287 0.047 0.000 0.820 54 K CB 2.273 34.807 32.500 0.056 0.000 1.292 54 K HN 0.555 nan 8.250 nan 0.000 0.436 55 E N 0.203 120.476 120.200 0.123 0.000 2.369 55 E HA 0.680 5.030 4.350 0.001 0.000 0.270 55 E C -1.328 175.359 176.600 0.145 0.000 0.909 55 E CA -1.095 55.386 56.400 0.135 0.000 0.775 55 E CB 2.580 32.339 29.700 0.098 0.000 1.270 55 E HN 0.619 nan 8.360 nan 0.000 0.445 56 A N 2.555 125.455 122.820 0.133 0.000 2.356 56 A HA 0.691 5.011 4.320 0.001 0.000 0.310 56 A C -1.126 176.560 177.584 0.171 0.000 1.075 56 A CA -0.565 51.572 52.037 0.167 0.000 0.746 56 A CB 0.642 19.729 19.000 0.146 0.000 1.221 56 A HN 0.463 nan 8.150 nan 0.000 0.443 57 L N 1.456 122.811 121.223 0.220 0.000 2.333 57 L HA 0.632 4.973 4.340 0.001 0.000 0.269 57 L C -0.978 176.035 176.870 0.239 0.000 1.010 57 L CA -0.886 54.058 54.840 0.174 0.000 0.818 57 L CB 1.955 44.103 42.059 0.148 0.000 1.306 57 L HN 0.792 nan 8.230 nan 0.000 0.430 58 Y N 0.800 121.055 120.300 -0.074 0.000 2.421 58 Y HA 0.535 5.085 4.550 0.001 0.000 0.339 58 Y C -1.206 174.494 175.900 -0.334 0.000 0.996 58 Y CA -0.649 57.265 58.100 -0.310 0.000 1.046 58 Y CB 1.346 39.644 38.460 -0.270 0.000 1.226 58 Y HN 0.521 nan 8.280 nan 0.000 0.445 59 H N 4.807 123.153 119.070 -1.205 0.000 2.637 59 H HA 0.511 5.067 4.556 0.001 0.000 0.363 59 H C -1.964 172.550 175.328 -1.357 0.000 1.131 59 H CA -0.746 54.624 56.048 -1.130 0.000 1.183 59 H CB 1.878 30.815 29.762 -1.376 0.000 1.637 59 H HN 0.619 nan 8.280 nan 0.000 0.531 60 Y N 1.766 121.371 120.300 -1.160 0.000 2.362 60 Y HA 0.196 4.746 4.550 0.001 0.000 0.326 60 Y C -1.560 173.713 175.900 -1.045 0.000 1.083 60 Y CA -0.962 56.587 58.100 -0.919 0.000 1.073 60 Y CB 1.538 39.572 38.460 -0.710 0.000 1.211 60 Y HN 0.645 nan 8.280 nan 0.000 0.433 61 D N 8.502 128.193 120.400 -1.181 0.000 2.347 61 D HA 0.252 4.892 4.640 0.001 0.000 0.235 61 D C -1.963 173.744 176.300 -0.988 0.000 1.149 61 D CA -2.107 51.347 54.000 -0.910 0.000 0.850 61 D CB 2.147 42.730 40.800 -0.362 0.000 1.061 61 D HN 0.384 nan 8.370 nan 0.000 0.487 62 P HA -0.052 nan 4.420 nan 0.000 0.229 62 P C 0.746 177.907 177.300 -0.231 0.000 1.160 62 P CA 0.678 63.539 63.100 -0.398 0.000 0.777 62 P CB 0.755 32.406 31.700 -0.081 0.000 0.814 63 K N -0.251 120.027 120.400 -0.203 0.000 2.141 63 K HA 0.013 4.333 4.320 0.001 0.000 0.202 63 K C 2.204 178.733 176.600 -0.119 0.000 1.045 63 K CA 1.775 57.997 56.287 -0.108 0.000 0.971 63 K CB -0.488 31.977 32.500 -0.057 0.000 0.795 63 K HN 0.165 nan 8.250 nan 0.000 0.459 64 T N -1.387 113.073 114.554 -0.156 0.000 3.067 64 T HA -0.013 4.338 4.350 0.001 0.000 0.261 64 T C 0.765 175.382 174.700 -0.139 0.000 1.110 64 T CA 0.261 62.292 62.100 -0.115 0.000 1.113 64 T CB 0.000 68.820 68.868 -0.079 0.000 0.917 64 T HN 0.235 nan 8.240 nan 0.000 0.499 65 Q N 0.074 119.698 119.800 -0.293 0.000 2.374 65 Q HA -0.183 4.157 4.340 0.001 0.000 0.218 65 Q C -0.465 175.436 176.000 -0.166 0.000 0.691 65 Q CA 0.920 56.561 55.803 -0.270 0.000 1.340 65 Q CB -2.234 26.514 28.738 0.017 0.000 1.498 65 Q HN 0.691 nan 8.270 nan 0.000 0.739 66 D N 0.949 121.243 120.400 -0.177 0.000 2.493 66 D HA 0.149 4.790 4.640 0.001 0.000 0.240 66 D C -0.597 175.691 176.300 -0.020 0.000 1.142 66 D CA 1.137 55.126 54.000 -0.017 0.000 0.872 66 D CB 0.655 41.480 40.800 0.043 0.000 1.173 66 D HN 0.074 nan 8.370 nan 0.000 0.467 67 T N 3.950 118.590 114.554 0.143 0.000 3.032 67 T HA 0.567 4.918 4.350 0.001 0.000 0.312 67 T C -0.936 173.875 174.700 0.185 0.000 1.078 67 T CA -0.734 61.405 62.100 0.065 0.000 1.028 67 T CB 0.496 69.503 68.868 0.232 0.000 1.091 67 T HN 0.331 nan 8.240 nan 0.000 0.457 68 F N 0.042 119.944 119.950 -0.080 0.000 2.619 68 F HA 0.814 5.341 4.527 0.001 0.000 0.308 68 F C -1.866 173.916 175.800 -0.030 0.000 1.097 68 F CA -1.654 56.357 58.000 0.019 0.000 0.953 68 F CB 0.935 39.934 39.000 -0.000 0.000 1.287 68 F HN 0.446 nan 8.300 nan 0.000 0.446 69 Y N 0.361 120.853 120.300 0.320 0.000 2.487 69 Y HA 0.654 5.205 4.550 0.001 0.000 0.337 69 Y C -0.729 175.343 175.900 0.286 0.000 1.076 69 Y CA -0.479 57.790 58.100 0.281 0.000 1.115 69 Y CB 2.088 40.692 38.460 0.240 0.000 1.235 69 Y HN 0.673 nan 8.280 nan 0.000 0.468 70 D N -0.011 120.645 120.400 0.426 0.000 2.596 70 D HA 0.602 5.242 4.640 0.001 0.000 0.234 70 D C -1.679 174.806 176.300 0.308 0.000 1.181 70 D CA -0.582 53.628 54.000 0.351 0.000 0.856 70 D CB 2.821 43.806 40.800 0.308 0.000 1.498 70 D HN 0.280 nan 8.370 nan 0.000 0.446 71 V N 0.435 120.520 119.914 0.286 0.000 2.841 71 V HA 0.796 4.917 4.120 0.001 0.000 0.310 71 V C -1.442 174.803 176.094 0.252 0.000 1.090 71 V CA -0.128 62.313 62.300 0.235 0.000 0.930 71 V CB 1.969 33.891 31.823 0.166 0.000 1.014 71 V HN 0.675 nan 8.190 nan 0.000 0.425 72 S N 4.055 119.886 115.700 0.219 0.000 2.549 72 S HA 0.512 4.982 4.470 0.001 0.000 0.280 72 S C -1.095 173.557 174.600 0.087 0.000 1.109 72 S CA -0.642 57.661 58.200 0.171 0.000 0.905 72 S CB 1.914 65.231 63.200 0.195 0.000 1.081 72 S HN 0.870 nan 8.310 nan 0.000 0.477 73 E N 1.868 122.095 120.200 0.046 0.000 2.115 73 E HA 0.363 4.713 4.350 0.001 0.000 0.282 73 E C -1.238 175.353 176.600 -0.016 0.000 0.987 73 E CA -0.657 55.748 56.400 0.007 0.000 0.797 73 E CB 0.423 30.125 29.700 0.002 0.000 1.086 73 E HN 0.324 nan 8.360 nan 0.000 0.397 74 L N 4.308 125.505 121.223 -0.043 0.000 2.380 74 L HA 0.114 4.455 4.340 0.001 0.000 0.273 74 L C 0.268 177.146 176.870 0.014 0.000 1.138 74 L CA 0.315 55.133 54.840 -0.037 0.000 0.832 74 L CB 0.988 42.969 42.059 -0.130 0.000 1.124 74 L HN 0.525 nan 8.230 nan 0.000 0.454 75 Q N 2.030 121.872 119.800 0.070 0.000 2.235 75 Q HA 0.498 4.838 4.340 0.001 0.000 0.256 75 Q C -0.847 175.262 176.000 0.181 0.000 0.951 75 Q CA -0.755 55.096 55.803 0.080 0.000 0.890 75 Q CB 2.237 30.989 28.738 0.024 0.000 1.279 75 Q HN 0.309 nan 8.270 nan 0.000 0.444 76 V N 3.101 123.099 119.914 0.140 0.000 2.432 76 V HA 0.093 4.213 4.120 0.001 0.000 0.275 76 V C 0.988 177.075 176.094 -0.011 0.000 1.043 76 V CA -0.186 62.175 62.300 0.101 0.000 0.925 76 V CB 1.129 33.014 31.823 0.103 0.000 0.985 76 V HN 0.685 nan 8.190 nan 0.000 0.466 77 E N 2.482 122.624 120.200 -0.097 0.000 2.201 77 E HA 0.143 4.493 4.350 0.001 0.000 0.193 77 E C 0.727 177.269 176.600 -0.097 0.000 0.957 77 E CA 0.827 57.176 56.400 -0.085 0.000 0.858 77 E CB 0.664 30.317 29.700 -0.078 0.000 0.816 77 E HN 0.839 nan 8.360 nan 0.000 0.475 78 S N -0.723 114.879 115.700 -0.162 0.000 2.671 78 S HA 0.263 4.733 4.470 0.001 0.000 0.270 78 S C -0.986 173.520 174.600 -0.157 0.000 1.166 78 S CA -0.982 57.149 58.200 -0.114 0.000 0.868 78 S CB 0.774 63.923 63.200 -0.085 0.000 1.190 78 S HN 0.020 nan 8.310 nan 0.000 0.494 79 L N 2.390 123.583 121.223 -0.051 0.000 2.654 79 L HA 0.491 4.832 4.340 0.001 0.000 0.271 79 L C 1.410 178.254 176.870 -0.044 0.000 1.169 79 L CA 2.289 57.158 54.840 0.049 0.000 0.947 79 L CB -0.712 41.415 42.059 0.114 0.000 1.232 79 L HN 1.703 nan 8.230 nan 0.000 0.486 80 G N 3.217 111.996 108.800 -0.034 0.000 2.162 80 G HA2 -0.279 3.682 3.960 0.001 0.000 0.260 80 G HA3 -0.279 3.682 3.960 0.001 0.000 0.260 80 G C 0.398 174.991 174.900 -0.512 0.000 0.976 80 G CA 0.403 45.260 45.100 -0.405 0.000 0.655 80 G HN 0.583 nan 8.290 nan 0.000 0.533 81 K N -0.359 119.547 120.400 -0.823 0.000 2.507 81 K HA 0.623 4.943 4.320 0.001 0.000 0.252 81 K C -1.301 174.837 176.600 -0.771 0.000 0.943 81 K CA -0.635 55.320 56.287 -0.552 0.000 0.808 81 K CB 1.624 33.959 32.500 -0.275 0.000 1.142 81 K HN 0.187 nan 8.250 nan 0.000 0.426 82 Y N -0.394 119.999 120.300 0.154 0.000 2.581 82 Y HA 0.366 4.917 4.550 0.002 0.000 0.345 82 Y C 0.009 175.986 175.900 0.129 0.000 1.036 82 Y CA -0.940 57.246 58.100 0.144 0.000 1.042 82 Y CB 2.469 41.052 38.460 0.204 0.000 1.289 82 Y HN 0.304 nan 8.280 nan 0.000 0.471 83 T N 1.943 116.619 114.554 0.204 0.000 2.792 83 T HA 0.763 5.113 4.350 0.001 0.000 0.280 83 T C -0.852 173.859 174.700 0.018 0.000 0.990 83 T CA -0.702 61.468 62.100 0.116 0.000 0.960 83 T CB 0.944 69.830 68.868 0.030 0.000 0.939 83 T HN 0.729 nan 8.240 nan 0.000 0.439 84 A N 3.961 126.694 122.820 -0.145 0.000 2.332 84 A HA 0.616 4.937 4.320 0.001 0.000 0.300 84 A C -0.199 177.310 177.584 -0.125 0.000 1.153 84 A CA -0.913 50.954 52.037 -0.283 0.000 0.764 84 A CB 0.576 19.171 19.000 -0.676 0.000 1.174 84 A HN 0.721 nan 8.150 nan 0.000 0.467 85 N N 2.588 121.288 118.700 0.000 0.000 2.408 85 N HA 0.460 5.200 4.740 0.001 0.000 0.257 85 N C -0.835 174.706 175.510 0.052 0.000 1.064 85 N CA 0.307 53.365 53.050 0.013 0.000 0.952 85 N CB 0.783 39.245 38.487 -0.042 0.000 1.093 85 N HN 0.606 nan 8.380 nan 0.000 0.490 86 F N 0.332 120.373 119.950 0.152 0.000 2.432 86 F HA 0.599 5.126 4.527 0.000 0.000 0.329 86 F C 0.339 176.221 175.800 0.137 0.000 1.076 86 F CA -1.251 56.860 58.000 0.186 0.000 1.018 86 F CB 0.990 40.169 39.000 0.297 0.000 1.201 86 F HN 0.170 nan 8.300 nan 0.000 0.489 87 K N 1.548 122.141 120.400 0.322 0.000 2.324 87 K HA 0.432 4.753 4.320 0.001 0.000 0.253 87 K C -1.351 175.430 176.600 0.303 0.000 0.932 87 K CA -1.024 55.399 56.287 0.227 0.000 0.799 87 K CB 2.472 35.050 32.500 0.130 0.000 1.154 87 K HN 0.791 nan 8.250 nan 0.000 0.425 88 K N 2.678 123.240 120.400 0.271 0.000 2.276 88 K HA 0.187 4.508 4.320 0.001 0.000 0.283 88 K C -0.423 176.299 176.600 0.205 0.000 1.044 88 K CA -0.601 55.839 56.287 0.254 0.000 0.944 88 K CB 0.872 33.486 32.500 0.191 0.000 1.012 88 K HN 0.626 nan 8.250 nan 0.000 0.472 89 V N 0.408 120.463 119.914 0.235 0.000 3.040 89 V HA 0.432 4.553 4.120 0.001 0.000 0.312 89 V C -0.655 175.559 176.094 0.199 0.000 1.115 89 V CA -1.164 61.243 62.300 0.178 0.000 0.998 89 V CB 1.619 33.528 31.823 0.144 0.000 1.042 89 V HN 0.929 nan 8.190 nan 0.000 0.433 90 D N 1.553 122.025 120.400 0.120 0.000 2.414 90 D HA 0.151 4.792 4.640 0.001 0.000 0.251 90 D C 1.098 177.352 176.300 -0.078 0.000 1.252 90 D CA 0.002 54.058 54.000 0.094 0.000 0.999 90 D CB 0.563 41.401 40.800 0.063 0.000 1.093 90 D HN 0.831 nan 8.370 nan 0.000 0.515 91 K N -0.628 119.634 120.400 -0.229 0.000 2.360 91 K HA -0.108 4.212 4.320 0.001 0.000 0.201 91 K C 0.411 176.807 176.600 -0.340 0.000 1.046 91 K CA 0.753 56.652 56.287 -0.647 0.000 0.945 91 K CB -0.330 31.819 32.500 -0.585 0.000 0.750 91 K HN 0.167 nan 8.250 nan 0.000 0.464 92 N N 0.514 119.117 118.700 -0.162 0.000 2.336 92 N HA 0.050 4.791 4.740 0.001 0.000 0.189 92 N C 0.739 176.215 175.510 -0.055 0.000 1.113 92 N CA 0.905 53.899 53.050 -0.093 0.000 0.858 92 N CB 1.082 39.537 38.487 -0.054 0.000 0.970 92 N HN 0.571 nan 8.380 nan 0.000 0.471 93 G N 0.531 109.304 108.800 -0.046 0.000 2.175 93 G HA2 -0.244 3.716 3.960 0.001 0.000 0.244 93 G HA3 -0.244 3.716 3.960 0.001 0.000 0.244 93 G C -0.172 174.743 174.900 0.023 0.000 0.982 93 G CA -0.476 44.625 45.100 0.001 0.000 0.641 93 G HN 0.272 nan 8.290 nan 0.000 0.527 94 N N 0.597 119.310 118.700 0.021 0.000 2.497 94 N HA 0.344 5.084 4.740 0.001 0.000 0.268 94 N C 0.514 176.055 175.510 0.052 0.000 1.171 94 N CA 0.017 53.086 53.050 0.032 0.000 0.948 94 N CB 1.824 40.326 38.487 0.026 0.000 1.069 94 N HN 0.111 nan 8.380 nan 0.000 0.460 95 V N 3.345 123.290 119.914 0.051 0.000 2.508 95 V HA 0.026 4.146 4.120 0.001 0.000 0.281 95 V C 1.466 177.598 176.094 0.063 0.000 1.041 95 V CA 0.258 62.596 62.300 0.064 0.000 1.016 95 V CB 0.722 32.577 31.823 0.053 0.000 0.984 95 V HN 0.637 nan 8.190 nan 0.000 0.478 96 K N 3.275 123.723 120.400 0.080 0.000 2.287 96 K HA 0.281 4.601 4.320 0.001 0.000 0.199 96 K C -0.301 176.336 176.600 0.061 0.000 1.061 96 K CA 0.513 56.843 56.287 0.072 0.000 0.976 96 K CB 0.778 33.332 32.500 0.090 0.000 0.898 96 K HN 0.488 nan 8.250 nan 0.000 0.492 97 V N 1.607 121.565 119.914 0.074 0.000 2.567 97 V HA 0.369 4.489 4.120 0.001 0.000 0.298 97 V C -0.568 175.560 176.094 0.057 0.000 1.047 97 V CA -1.240 61.095 62.300 0.058 0.000 0.880 97 V CB 1.338 33.199 31.823 0.063 0.000 1.009 97 V HN 0.228 nan 8.190 nan 0.000 0.429 98 A N 3.998 126.836 122.820 0.030 0.000 2.386 98 A HA 0.574 4.895 4.320 0.001 0.000 0.246 98 A C 0.364 177.940 177.584 -0.013 0.000 1.089 98 A CA -0.211 51.837 52.037 0.018 0.000 0.790 98 A CB 0.395 19.399 19.000 0.007 0.000 1.042 98 A HN 0.870 nan 8.150 nan 0.000 0.497 99 V N 1.771 121.673 119.914 -0.020 0.000 2.583 99 V HA 0.248 4.369 4.120 0.001 0.000 0.302 99 V C 1.028 177.073 176.094 -0.081 0.000 1.033 99 V CA 1.428 63.686 62.300 -0.071 0.000 1.194 99 V CB -0.237 31.561 31.823 -0.042 0.000 0.879 99 V HN 1.141 nan 8.190 nan 0.000 0.482 100 T N 3.116 117.592 114.554 -0.130 0.000 2.916 100 T HA 0.752 5.102 4.350 0.001 0.000 0.298 100 T C -0.302 174.346 174.700 -0.087 0.000 1.031 100 T CA -0.249 61.797 62.100 -0.090 0.000 0.993 100 T CB 1.707 70.530 68.868 -0.074 0.000 1.045 100 T HN 1.087 nan 8.240 nan 0.000 0.454 101 A N 1.487 124.278 122.820 -0.048 0.000 2.540 101 A HA 0.562 4.882 4.320 0.001 0.000 0.239 101 A C 1.673 179.261 177.584 0.006 0.000 1.061 101 A CA 0.550 52.571 52.037 -0.026 0.000 0.758 101 A CB -1.194 17.792 19.000 -0.023 0.000 0.991 101 A HN 2.527 nan 8.150 nan 0.000 0.502 102 G N 1.718 110.562 108.800 0.073 0.000 2.199 102 G HA2 -0.226 3.735 3.960 0.001 0.000 0.254 102 G HA3 -0.226 3.735 3.960 0.001 0.000 0.254 102 G C 0.049 175.028 174.900 0.132 0.000 0.982 102 G CA 0.340 45.527 45.100 0.146 0.000 0.632 102 G HN 0.844 nan 8.290 nan 0.000 0.529 103 N N 0.674 119.370 118.700 -0.007 0.000 2.546 103 N HA 0.630 5.370 4.740 0.001 0.000 0.238 103 N C -0.538 174.827 175.510 -0.242 0.000 0.984 103 N CA -0.177 52.729 53.050 -0.240 0.000 0.935 103 N CB 0.622 38.721 38.487 -0.648 0.000 1.122 103 N HN 0.720 nan 8.380 nan 0.000 0.510 104 Y N 0.066 120.450 120.300 0.141 0.000 2.638 104 Y HA 0.670 5.220 4.550 0.000 0.000 0.335 104 Y C -1.675 174.593 175.900 0.613 0.000 1.155 104 Y CA -1.606 56.660 58.100 0.276 0.000 1.046 104 Y CB 0.771 39.265 38.460 0.057 0.000 1.303 104 Y HN 0.299 nan 8.280 nan 0.000 0.460 105 Y N -0.702 119.881 120.300 0.471 0.000 2.512 105 Y HA 0.784 5.334 4.550 0.000 0.000 0.348 105 Y C -0.380 175.786 175.900 0.443 0.000 0.990 105 Y CA -1.063 57.225 58.100 0.313 0.000 1.033 105 Y CB 1.390 39.976 38.460 0.211 0.000 1.259 105 Y HN 0.882 nan 8.280 nan 0.000 0.461 106 T N -0.049 114.824 114.554 0.532 0.000 2.913 106 T HA 0.603 4.953 4.350 0.001 0.000 0.287 106 T C -1.252 173.792 174.700 0.575 0.000 1.008 106 T CA -0.321 62.052 62.100 0.455 0.000 1.067 106 T CB 1.130 70.225 68.868 0.378 0.000 0.996 106 T HN 0.692 nan 8.240 nan 0.000 0.513 107 F N 1.136 121.284 119.950 0.331 0.000 2.653 107 F HA 0.484 5.012 4.527 0.001 0.000 0.327 107 F C -0.871 175.079 175.800 0.250 0.000 1.195 107 F CA -0.372 57.834 58.000 0.343 0.000 0.993 107 F CB 1.940 41.220 39.000 0.467 0.000 1.259 107 F HN 0.781 nan 8.300 nan 0.000 0.478 108 T N 5.571 119.998 114.554 -0.212 0.000 2.812 108 T HA 0.436 4.787 4.350 0.001 0.000 0.282 108 T C -0.928 173.497 174.700 -0.459 0.000 0.990 108 T CA -0.584 61.382 62.100 -0.225 0.000 0.960 108 T CB 1.667 70.465 68.868 -0.116 0.000 0.948 108 T HN 0.268 nan 8.240 nan 0.000 0.438 109 V N 5.539 125.143 119.914 -0.517 0.000 2.339 109 V HA 0.161 4.281 4.120 0.001 0.000 0.261 109 V C 1.214 177.048 176.094 -0.432 0.000 1.058 109 V CA -0.113 61.798 62.300 -0.648 0.000 0.897 109 V CB 0.212 31.363 31.823 -1.121 0.000 1.052 109 V HN 0.969 nan 8.190 nan 0.000 0.480 110 M N 3.894 123.366 119.600 -0.213 0.000 2.349 110 M HA 0.115 4.596 4.480 0.001 0.000 0.266 110 M C 0.252 176.586 176.300 0.056 0.000 1.076 110 M CA 1.408 56.676 55.300 -0.053 0.000 1.126 110 M CB 0.186 32.813 32.600 0.045 0.000 1.392 110 M HN 0.686 nan 8.290 nan 0.000 0.440 111 Y N -0.573 119.673 120.300 -0.089 0.000 2.521 111 Y HA 0.594 5.144 4.550 0.000 0.000 0.328 111 Y C -2.152 173.757 175.900 0.016 0.000 1.151 111 Y CA -1.449 56.645 58.100 -0.011 0.000 1.054 111 Y CB 0.984 39.438 38.460 -0.011 0.000 1.338 111 Y HN -0.094 nan 8.280 nan 0.000 0.453 112 A N 4.550 126.744 122.820 -1.043 0.000 2.589 112 A HA 0.678 4.999 4.320 0.001 0.000 0.296 112 A C -1.746 175.477 177.584 -0.602 0.000 1.062 112 A CA -0.022 51.535 52.037 -0.801 0.000 0.686 112 A CB 1.506 20.513 19.000 0.012 0.000 1.282 112 A HN 0.974 nan 8.150 nan 0.000 0.404 113 D N -0.558 119.674 120.400 -0.280 0.000 2.989 113 D HA 0.275 4.916 4.640 0.001 0.000 0.284 113 D C -0.426 175.973 176.300 0.164 0.000 1.212 113 D CA -0.153 53.867 54.000 0.033 0.000 1.055 113 D CB -0.038 40.846 40.800 0.140 0.000 1.351 113 D HN 0.217 nan 8.370 nan 0.000 0.611 114 D N -1.080 119.398 120.400 0.131 0.000 2.363 114 D HA -0.000 4.640 4.640 0.001 0.000 0.220 114 D C 1.048 177.395 176.300 0.077 0.000 0.994 114 D CA 1.078 55.131 54.000 0.089 0.000 0.890 114 D CB 0.401 41.227 40.800 0.043 0.000 0.906 114 D HN 0.399 nan 8.370 nan 0.000 0.530 115 S N -1.215 114.587 115.700 0.171 0.000 2.631 115 S HA 0.110 4.581 4.470 0.001 0.000 0.246 115 S C 0.672 175.508 174.600 0.395 0.000 1.068 115 S CA -0.337 57.965 58.200 0.169 0.000 0.995 115 S CB 0.770 64.045 63.200 0.125 0.000 0.944 115 S HN 0.089 nan 8.310 nan 0.000 0.529 116 S N 0.241 116.238 115.700 0.495 0.000 2.607 116 S HA 0.926 5.396 4.470 0.001 0.000 0.273 116 S C -0.850 173.865 174.600 0.193 0.000 1.148 116 S CA -0.381 58.087 58.200 0.447 0.000 0.833 116 S CB 1.509 64.925 63.200 0.361 0.000 1.130 116 S HN 1.347 nan 8.310 nan 0.000 0.470 117 A N 0.286 123.138 122.820 0.053 0.000 2.610 117 A HA 0.811 5.132 4.320 0.001 0.000 0.291 117 A C -2.081 175.554 177.584 0.084 0.000 1.086 117 A CA -0.703 51.244 52.037 -0.150 0.000 0.677 117 A CB 1.458 20.124 19.000 -0.556 0.000 1.278 117 A HN 1.555 nan 8.150 nan 0.000 0.414 118 L N 1.772 123.078 121.223 0.138 0.000 2.381 118 L HA 0.873 5.214 4.340 0.001 0.000 0.274 118 L C -0.776 176.097 176.870 0.005 0.000 0.988 118 L CA -0.425 54.498 54.840 0.139 0.000 0.824 118 L CB 1.318 43.500 42.059 0.206 0.000 1.263 118 L HN 0.815 nan 8.230 nan 0.000 0.410 119 I N 0.865 121.428 120.570 -0.012 0.000 2.892 119 I HA 0.581 4.751 4.170 0.001 0.000 0.306 119 I C -1.366 174.717 176.117 -0.056 0.000 1.078 119 I CA -0.670 60.503 61.300 -0.212 0.000 1.032 119 I CB 2.179 39.872 38.000 -0.511 0.000 1.229 119 I HN 0.715 nan 8.210 nan 0.000 0.435 120 H N 3.124 122.015 119.070 -0.298 0.000 2.538 120 H HA 0.589 5.146 4.556 0.001 0.000 0.353 120 H C -1.624 173.516 175.328 -0.313 0.000 1.109 120 H CA -0.193 55.648 56.048 -0.346 0.000 1.192 120 H CB 2.148 31.704 29.762 -0.343 0.000 1.555 120 H HN 0.914 nan 8.280 nan 0.000 0.518 121 T N 2.012 116.120 114.554 -0.744 0.000 2.881 121 T HA 0.375 4.725 4.350 0.001 0.000 0.290 121 T C -0.847 173.503 174.700 -0.582 0.000 1.000 121 T CA -0.741 61.131 62.100 -0.380 0.000 0.978 121 T CB 0.423 69.227 68.868 -0.107 0.000 0.997 121 T HN 0.546 nan 8.240 nan 0.000 0.443 122 c N 5.053 123.516 118.600 -0.228 0.000 2.319 122 c HA 0.741 5.311 4.570 0.001 0.000 0.323 122 c C -0.121 173.914 174.090 -0.093 0.000 1.277 122 c CA -0.858 55.362 56.329 -0.183 0.000 1.517 122 c CB -0.490 41.968 42.510 -0.088 0.000 2.206 122 c HN 1.003 nan 8.230 nan 0.000 0.486 123 L N 7.245 128.343 121.223 -0.208 0.000 2.292 123 L HA 0.526 4.867 4.340 0.001 0.000 0.284 123 L C -0.344 176.309 176.870 -0.361 0.000 1.065 123 L CA 0.615 55.365 54.840 -0.151 0.000 0.806 123 L CB 0.316 42.270 42.059 -0.174 0.000 1.175 123 L HN 0.640 nan 8.230 nan 0.000 0.431 124 H N 5.401 124.350 119.070 -0.202 0.000 2.587 124 H HA 0.331 4.888 4.556 0.000 0.000 0.325 124 H C -0.915 174.382 175.328 -0.052 0.000 1.012 124 H CA -0.628 55.273 56.048 -0.245 0.000 1.213 124 H CB 1.530 30.913 29.762 -0.631 0.000 1.431 124 H HN 0.523 nan 8.280 nan 0.000 0.492 125 K N 3.004 123.456 120.400 0.087 0.000 2.675 125 K HA 0.342 4.662 4.320 0.001 0.000 0.224 125 K C 0.594 177.232 176.600 0.064 0.000 1.003 125 K CA 0.035 56.398 56.287 0.127 0.000 1.034 125 K CB 0.639 33.215 32.500 0.126 0.000 1.218 125 K HN 0.914 nan 8.250 nan 0.000 0.507 126 G N 3.588 112.427 108.800 0.065 0.000 2.591 126 G HA2 -0.423 3.537 3.960 0.001 0.000 0.298 126 G HA3 -0.423 3.537 3.960 0.001 0.000 0.298 126 G C 0.158 175.084 174.900 0.043 0.000 1.195 126 G CA 0.474 45.600 45.100 0.043 0.000 0.989 126 G HN 0.809 nan 8.290 nan 0.000 0.551 127 N N 0.448 119.162 118.700 0.024 0.000 2.238 127 N HA 0.236 4.977 4.740 0.001 0.000 0.222 127 N C 0.583 176.095 175.510 0.005 0.000 1.133 127 N CA 0.105 53.167 53.050 0.020 0.000 0.854 127 N CB 0.661 39.157 38.487 0.015 0.000 1.041 127 N HN 0.602 nan 8.380 nan 0.000 0.510 128 K N 1.629 122.025 120.400 -0.006 0.000 2.319 128 K HA -0.001 4.319 4.320 0.001 0.000 0.265 128 K C -0.952 175.627 176.600 -0.035 0.000 1.000 128 K CA -0.107 56.162 56.287 -0.029 0.000 0.943 128 K CB 0.776 33.247 32.500 -0.048 0.000 0.950 128 K HN -0.033 nan 8.250 nan 0.000 0.485 129 D N 3.201 123.575 120.400 -0.044 0.000 2.392 129 D HA 0.325 4.965 4.640 0.001 0.000 0.228 129 D C -1.317 174.935 176.300 -0.079 0.000 1.074 129 D CA -0.250 53.720 54.000 -0.050 0.000 0.838 129 D CB 0.265 41.045 40.800 -0.032 0.000 1.067 129 D HN 0.404 nan 8.370 nan 0.000 0.511 130 L N 2.535 123.688 121.223 -0.117 0.000 2.354 130 L HA 0.782 5.122 4.340 0.001 0.000 0.269 130 L C 0.883 177.662 176.870 -0.152 0.000 1.005 130 L CA -0.922 53.828 54.840 -0.149 0.000 0.819 130 L CB 2.369 44.309 42.059 -0.197 0.000 1.311 130 L HN 0.403 nan 8.230 nan 0.000 0.423 131 G N -0.499 108.218 108.800 -0.138 0.000 2.509 131 G HA2 0.318 4.278 3.960 0.001 0.000 0.328 131 G HA3 0.318 4.278 3.960 0.001 0.000 0.328 131 G C -0.909 173.894 174.900 -0.162 0.000 1.194 131 G CA -0.599 44.431 45.100 -0.116 0.000 0.967 131 G HN 0.578 nan 8.290 nan 0.000 0.488 132 D N 0.041 120.366 120.400 -0.125 0.000 2.502 132 D HA 0.010 4.651 4.640 0.001 0.000 0.249 132 D C -0.495 175.603 176.300 -0.336 0.000 1.188 132 D CA 0.661 54.533 54.000 -0.213 0.000 0.890 132 D CB 1.493 42.296 40.800 0.004 0.000 1.140 132 D HN 0.019 nan 8.370 nan 0.000 0.505 133 L N 4.771 125.659 121.223 -0.558 0.000 2.319 133 L HA 0.296 4.637 4.340 0.001 0.000 0.281 133 L C -1.495 175.097 176.870 -0.464 0.000 1.005 133 L CA -0.682 53.931 54.840 -0.378 0.000 0.828 133 L CB 0.972 42.856 42.059 -0.292 0.000 1.227 133 L HN 0.164 nan 8.230 nan 0.000 0.415 134 Y N 3.703 123.948 120.300 -0.092 0.000 2.361 134 Y HA 0.785 5.335 4.550 0.000 0.000 0.332 134 Y C 0.344 176.328 175.900 0.140 0.000 1.101 134 Y CA -0.363 57.761 58.100 0.041 0.000 1.137 134 Y CB 1.973 40.503 38.460 0.116 0.000 1.207 134 Y HN 0.727 nan 8.280 nan 0.000 0.463 135 A N 2.143 125.179 122.820 0.360 0.000 2.398 135 A HA 0.702 5.023 4.320 0.001 0.000 0.301 135 A C -1.610 176.176 177.584 0.336 0.000 1.041 135 A CA -0.704 51.546 52.037 0.356 0.000 0.711 135 A CB 0.895 20.013 19.000 0.198 0.000 1.240 135 A HN 0.499 nan 8.150 nan 0.000 0.420 136 V N 3.622 123.763 119.914 0.379 0.000 2.432 136 V HA 0.406 4.526 4.120 0.001 0.000 0.275 136 V C -0.052 176.179 176.094 0.227 0.000 1.043 136 V CA -0.027 62.422 62.300 0.248 0.000 0.925 136 V CB 0.884 32.845 31.823 0.230 0.000 0.985 136 V HN 0.726 nan 8.190 nan 0.000 0.466 137 L N 4.809 126.131 121.223 0.165 0.000 2.330 137 L HA 0.685 5.026 4.340 0.001 0.000 0.271 137 L C -0.109 176.964 176.870 0.338 0.000 1.013 137 L CA -0.533 54.432 54.840 0.209 0.000 0.816 137 L CB 1.846 43.906 42.059 0.002 0.000 1.287 137 L HN 0.581 nan 8.230 nan 0.000 0.435 138 N N 0.385 119.366 118.700 0.468 0.000 2.329 138 N HA 0.306 5.047 4.740 0.001 0.000 0.282 138 N C 0.102 175.882 175.510 0.450 0.000 1.198 138 N CA -0.629 52.701 53.050 0.467 0.000 0.790 138 N CB 2.570 41.227 38.487 0.283 0.000 1.579 138 N HN 0.512 nan 8.380 nan 0.000 0.475 139 R N 0.473 121.091 120.500 0.197 0.000 2.189 139 R HA 0.013 4.353 4.340 0.001 0.000 0.223 139 R C 0.247 176.655 176.300 0.180 0.000 1.092 139 R CA 0.663 56.736 56.100 -0.044 0.000 0.989 139 R CB -0.802 29.350 30.300 -0.248 0.000 0.876 139 R HN 0.485 nan 8.270 nan 0.000 0.457 140 N N 1.562 120.361 118.700 0.164 0.000 2.444 140 N HA 0.009 4.749 4.740 0.001 0.000 0.262 140 N C 0.755 176.260 175.510 -0.008 0.000 0.974 140 N CA -0.081 53.007 53.050 0.063 0.000 0.933 140 N CB 1.444 39.949 38.487 0.029 0.000 1.137 140 N HN 0.077 nan 8.380 nan 0.000 0.498 141 K N 2.069 122.249 120.400 -0.367 0.000 2.281 141 K HA -0.071 4.249 4.320 0.001 0.000 0.203 141 K C -0.239 176.270 176.600 -0.151 0.000 1.046 141 K CA 1.275 57.234 56.287 -0.546 0.000 0.938 141 K CB 0.283 32.135 32.500 -1.080 0.000 0.737 141 K HN 0.344 nan 8.250 nan 0.000 0.458 142 D N 0.884 121.231 120.400 -0.089 0.000 2.369 142 D HA 0.133 4.773 4.640 0.001 0.000 0.211 142 D C -0.194 176.119 176.300 0.021 0.000 1.077 142 D CA 0.082 54.071 54.000 -0.018 0.000 0.842 142 D CB 0.694 41.478 40.800 -0.026 0.000 0.947 142 D HN 0.354 nan 8.370 nan 0.000 0.509 143 A N 1.129 123.971 122.820 0.037 0.000 2.454 143 A HA 0.500 4.820 4.320 0.001 0.000 0.260 143 A C 0.647 178.270 177.584 0.066 0.000 1.106 143 A CA -0.285 51.783 52.037 0.051 0.000 0.780 143 A CB 0.342 19.382 19.000 0.068 0.000 1.044 143 A HN 0.157 nan 8.150 nan 0.000 0.498 144 A N 2.449 125.298 122.820 0.049 0.000 2.445 144 A HA 0.536 4.856 4.320 0.001 0.000 0.242 144 A C 0.938 178.526 177.584 0.008 0.000 1.075 144 A CA 0.211 52.278 52.037 0.049 0.000 0.777 144 A CB -0.132 18.890 19.000 0.036 0.000 1.013 144 A HN 2.185 nan 8.150 nan 0.000 0.493 145 A N 2.173 124.970 122.820 -0.038 0.000 2.524 145 A HA 0.498 4.818 4.320 0.001 0.000 0.250 145 A C 0.977 178.422 177.584 -0.231 0.000 1.078 145 A CA 0.397 52.314 52.037 -0.200 0.000 0.761 145 A CB -0.545 18.120 19.000 -0.558 0.000 1.012 145 A HN 1.591 nan 8.150 nan 0.000 0.500 146 G N 1.446 110.151 108.800 -0.159 0.000 2.543 146 G HA2 0.357 4.317 3.960 0.001 0.000 0.290 146 G HA3 0.357 4.317 3.960 0.001 0.000 0.290 146 G C 0.266 175.050 174.900 -0.193 0.000 1.310 146 G CA 0.099 45.120 45.100 -0.132 0.000 1.025 146 G HN 0.685 nan 8.290 nan 0.000 0.502 147 D N -0.961 119.355 120.400 -0.140 0.000 2.144 147 D HA -0.053 4.587 4.640 0.001 0.000 0.199 147 D C 2.416 178.602 176.300 -0.191 0.000 0.984 147 D CA 1.031 54.938 54.000 -0.156 0.000 0.834 147 D CB 0.229 40.967 40.800 -0.103 0.000 0.955 147 D HN 0.358 nan 8.370 nan 0.000 0.465 148 K N -0.016 120.285 120.400 -0.164 0.000 2.026 148 K HA -0.096 4.225 4.320 0.001 0.000 0.208 148 K C 2.079 178.361 176.600 -0.529 0.000 1.048 148 K CA 0.708 56.849 56.287 -0.244 0.000 0.929 148 K CB -0.361 32.102 32.500 -0.061 0.000 0.713 148 K HN 0.052 nan 8.250 nan 0.000 0.439 149 V N 1.895 121.548 119.914 -0.436 0.000 2.453 149 V HA -0.197 3.924 4.120 0.001 0.000 0.247 149 V C 1.826 177.646 176.094 -0.457 0.000 1.048 149 V CA 1.625 63.617 62.300 -0.514 0.000 1.049 149 V CB -0.173 31.569 31.823 -0.135 0.000 0.672 149 V HN 0.259 nan 8.190 nan 0.000 0.457 150 K N -0.157 119.969 120.400 -0.457 0.000 2.097 150 K HA -0.134 4.186 4.320 0.001 0.000 0.206 150 K C 2.302 178.722 176.600 -0.301 0.000 1.049 150 K CA 1.728 57.736 56.287 -0.464 0.000 0.933 150 K CB -0.316 31.890 32.500 -0.490 0.000 0.717 150 K HN 0.438 nan 8.250 nan 0.000 0.442 151 S N 0.970 116.504 115.700 -0.277 0.000 2.382 151 S HA -0.144 4.327 4.470 0.001 0.000 0.228 151 S C 2.133 176.603 174.600 -0.217 0.000 1.027 151 S CA 1.194 59.269 58.200 -0.209 0.000 0.991 151 S CB -0.208 62.882 63.200 -0.183 0.000 0.823 151 S HN 0.437 nan 8.310 nan 0.000 0.469 152 A N 1.163 123.788 122.820 -0.325 0.000 1.933 152 A HA -0.056 4.264 4.320 0.001 0.000 0.218 152 A C 2.318 179.807 177.584 -0.159 0.000 1.175 152 A CA 1.457 53.334 52.037 -0.266 0.000 0.628 152 A CB -0.887 17.854 19.000 -0.432 0.000 0.814 152 A HN 0.344 nan 8.150 nan 0.000 0.444 153 V N -0.464 119.338 119.914 -0.186 0.000 2.295 153 V HA -0.238 3.882 4.120 0.001 0.000 0.246 153 V C 2.815 178.856 176.094 -0.089 0.000 1.049 153 V CA 2.347 64.566 62.300 -0.135 0.000 1.024 153 V CB -0.870 30.828 31.823 -0.208 0.000 0.648 153 V HN 0.676 nan 8.190 nan 0.000 0.447 154 S N -0.011 115.632 115.700 -0.094 0.000 2.359 154 S HA -0.231 4.240 4.470 0.001 0.000 0.224 154 S C 2.096 176.662 174.600 -0.056 0.000 1.035 154 S CA 1.756 59.918 58.200 -0.062 0.000 1.018 154 S CB -0.415 62.745 63.200 -0.066 0.000 0.876 154 S HN 0.635 nan 8.310 nan 0.000 0.448 155 A N 0.606 123.386 122.820 -0.067 0.000 2.070 155 A HA 0.296 4.617 4.320 0.001 0.000 0.220 155 A C 2.084 179.646 177.584 -0.036 0.000 1.159 155 A CA 1.519 53.527 52.037 -0.048 0.000 0.656 155 A CB -0.838 18.132 19.000 -0.050 0.000 0.800 155 A HN 0.751 nan 8.150 nan 0.000 0.453 156 A N -1.520 121.273 122.820 -0.045 0.000 2.278 156 A HA 0.368 4.689 4.320 0.001 0.000 0.212 156 A C 1.048 178.599 177.584 -0.054 0.000 1.213 156 A CA 1.017 53.027 52.037 -0.044 0.000 0.840 156 A CB -0.860 18.104 19.000 -0.061 0.000 0.866 156 A HN 0.826 nan 8.150 nan 0.000 0.489 157 T N -0.659 113.870 114.554 -0.043 0.000 4.096 157 T HA -0.161 4.190 4.350 0.001 0.000 0.343 157 T C 0.018 174.694 174.700 -0.039 0.000 0.756 157 T CA 1.277 63.358 62.100 -0.032 0.000 1.914 157 T CB -2.241 66.615 68.868 -0.020 0.000 1.873 157 T HN 0.444 nan 8.240 nan 0.000 0.850 158 L N -0.204 120.993 121.223 -0.044 0.000 2.271 158 L HA 0.736 5.077 4.340 0.001 0.000 0.265 158 L C 0.200 177.096 176.870 0.043 0.000 1.013 158 L CA -1.197 53.638 54.840 -0.009 0.000 0.820 158 L CB 1.205 43.253 42.059 -0.019 0.000 1.352 158 L HN -0.033 nan 8.230 nan 0.000 0.443 159 E N 0.385 120.649 120.200 0.106 0.000 2.216 159 E HA 0.135 4.486 4.350 0.001 0.000 0.260 159 E C -0.019 176.681 176.600 0.166 0.000 0.880 159 E CA -0.398 56.061 56.400 0.098 0.000 0.765 159 E CB 1.857 31.592 29.700 0.058 0.000 1.174 159 E HN 0.434 nan 8.360 nan 0.000 0.417 160 F N 3.387 123.295 119.950 -0.070 0.000 2.216 160 F HA -0.239 4.288 4.527 0.000 0.000 0.300 160 F C 2.177 177.976 175.800 -0.003 0.000 1.085 160 F CA 1.921 59.800 58.000 -0.202 0.000 1.326 160 F CB 0.102 38.920 39.000 -0.304 0.000 1.027 160 F HN 0.439 nan 8.300 nan 0.000 0.497 161 S N -0.332 115.340 115.700 -0.047 0.000 2.440 161 S HA -0.240 4.230 4.470 0.001 0.000 0.238 161 S C 1.777 176.311 174.600 -0.110 0.000 1.010 161 S CA 1.392 59.537 58.200 -0.092 0.000 0.972 161 S CB -0.687 62.510 63.200 -0.005 0.000 0.774 161 S HN 0.584 nan 8.310 nan 0.000 0.501 162 K N -0.438 119.944 120.400 -0.031 0.000 2.379 162 K HA 0.248 4.568 4.320 0.001 0.000 0.194 162 K C -0.420 176.137 176.600 -0.073 0.000 1.031 162 K CA -0.197 56.069 56.287 -0.036 0.000 1.037 162 K CB 0.004 32.496 32.500 -0.013 0.000 0.824 162 K HN 0.316 nan 8.250 nan 0.000 0.516 163 F N 1.638 121.360 119.950 -0.381 0.000 2.459 163 F HA 0.124 4.651 4.527 0.001 0.000 0.346 163 F C 0.968 176.501 175.800 -0.444 0.000 1.128 163 F CA -0.749 57.008 58.000 -0.405 0.000 1.268 163 F CB 0.302 39.004 39.000 -0.496 0.000 1.161 163 F HN -0.173 nan 8.300 nan 0.000 0.583 164 I N 2.107 122.453 120.570 -0.373 0.000 2.371 164 I HA 0.102 4.272 4.170 0.001 0.000 0.290 164 I C 0.385 176.282 176.117 -0.366 0.000 1.028 164 I CA -0.323 60.690 61.300 -0.480 0.000 1.345 164 I CB 1.105 38.579 38.000 -0.878 0.000 1.407 164 I HN 0.453 nan 8.210 nan 0.000 0.501 165 S N 3.440 119.040 115.700 -0.165 0.000 2.584 165 S HA 0.163 4.634 4.470 0.001 0.000 0.273 165 S C 1.138 175.777 174.600 0.066 0.000 1.311 165 S CA -0.449 57.744 58.200 -0.012 0.000 1.034 165 S CB 0.896 64.110 63.200 0.024 0.000 0.939 165 S HN 0.779 nan 8.310 nan 0.000 0.513 166 T N 1.200 115.862 114.554 0.179 0.000 3.086 166 T HA 0.134 4.484 4.350 0.001 0.000 0.250 166 T C 1.314 176.119 174.700 0.175 0.000 1.074 166 T CA 0.122 62.366 62.100 0.240 0.000 0.988 166 T CB -0.193 68.873 68.868 0.331 0.000 0.988 166 T HN 0.786 nan 8.240 nan 0.000 0.530 167 K N 1.525 122.004 120.400 0.131 0.000 2.288 167 K HA 0.044 4.365 4.320 0.001 0.000 0.201 167 K C 1.234 177.881 176.600 0.078 0.000 1.048 167 K CA 0.904 57.253 56.287 0.104 0.000 0.956 167 K CB -0.091 32.463 32.500 0.089 0.000 0.746 167 K HN 0.364 nan 8.250 nan 0.000 0.461 168 E N 0.811 121.053 120.200 0.071 0.000 2.394 168 E HA 0.102 4.452 4.350 0.001 0.000 0.191 168 E C -0.040 176.591 176.600 0.052 0.000 1.044 168 E CA -0.295 56.136 56.400 0.052 0.000 0.939 168 E CB 0.307 30.031 29.700 0.039 0.000 1.089 168 E HN 0.330 nan 8.360 nan 0.000 0.456 169 N N 0.691 119.430 118.700 0.066 0.000 2.187 169 N HA 0.058 4.798 4.740 0.001 0.000 0.212 169 N C -0.521 175.018 175.510 0.048 0.000 1.152 169 N CA 0.038 53.125 53.050 0.062 0.000 0.872 169 N CB 0.381 38.918 38.487 0.083 0.000 1.025 169 N HN 0.193 nan 8.380 nan 0.000 0.514 170 N N -0.226 118.494 118.700 0.033 0.000 2.708 170 N HA -0.174 4.567 4.740 0.001 0.000 0.249 170 N C -0.821 174.667 175.510 -0.037 0.000 1.097 170 N CA 0.198 53.252 53.050 0.005 0.000 0.710 170 N CB -1.642 36.848 38.487 0.006 0.000 1.032 170 N HN 0.235 nan 8.380 nan 0.000 0.551 171 c N 1.208 119.781 118.600 -0.045 0.000 2.576 171 c HA 0.593 5.164 4.570 0.001 0.000 0.401 171 c C 1.300 175.133 174.090 -0.428 0.000 1.314 171 c CA -0.577 55.613 56.329 -0.231 0.000 1.855 171 c CB -0.476 41.909 42.510 -0.210 0.000 2.537 171 c HN 0.449 nan 8.230 nan 0.000 0.578 172 A N 3.500 126.009 122.820 -0.519 0.000 2.320 172 A HA 0.873 5.194 4.320 0.001 0.000 0.334 172 A C -1.214 175.988 177.584 -0.637 0.000 1.147 172 A CA -0.335 51.464 52.037 -0.396 0.000 0.820 172 A CB 0.613 19.476 19.000 -0.229 0.000 1.218 172 A HN 0.813 nan 8.150 nan 0.000 0.482 173 Y N -0.455 119.779 120.300 -0.110 0.000 2.570 173 Y HA 0.453 5.004 4.550 0.001 0.000 0.345 173 Y C -0.315 175.483 175.900 -0.170 0.000 1.014 173 Y CA -0.795 57.193 58.100 -0.187 0.000 1.063 173 Y CB 1.949 40.422 38.460 0.021 0.000 1.272 173 Y HN 0.627 nan 8.280 nan 0.000 0.477 174 D N 1.200 121.548 120.400 -0.086 0.000 2.493 174 D HA 0.167 4.807 4.640 0.001 0.000 0.235 174 D C 0.091 176.394 176.300 0.005 0.000 1.117 174 D CA -0.105 53.874 54.000 -0.036 0.000 0.930 174 D CB 0.153 40.928 40.800 -0.041 0.000 1.010 174 D HN 0.512 nan 8.370 nan 0.000 0.514 175 N N 2.405 121.127 118.700 0.036 0.000 2.166 175 N HA -0.143 4.597 4.740 0.001 0.000 0.186 175 N C 0.869 176.370 175.510 -0.016 0.000 1.019 175 N CA 0.793 53.850 53.050 0.013 0.000 0.856 175 N CB 0.163 38.669 38.487 0.032 0.000 0.993 175 N HN 0.540 nan 8.380 nan 0.000 0.426 176 D N 0.373 120.763 120.400 -0.017 0.000 2.117 176 D HA -0.111 4.529 4.640 0.001 0.000 0.197 176 D C 1.864 178.139 176.300 -0.040 0.000 0.987 176 D CA 0.823 54.806 54.000 -0.029 0.000 0.829 176 D CB -0.314 40.468 40.800 -0.029 0.000 0.961 176 D HN 0.144 nan 8.370 nan 0.000 0.460 177 S N 0.450 116.118 115.700 -0.053 0.000 2.353 177 S HA -0.136 4.335 4.470 0.001 0.000 0.222 177 S C 2.250 176.819 174.600 -0.052 0.000 1.035 177 S CA 0.775 58.914 58.200 -0.102 0.000 1.025 177 S CB -0.407 62.672 63.200 -0.201 0.000 0.902 177 S HN 0.173 nan 8.310 nan 0.000 0.440 178 L N 0.848 122.082 121.223 0.018 0.000 2.012 178 L HA -0.160 4.180 4.340 0.001 0.000 0.210 178 L C 2.774 179.651 176.870 0.011 0.000 1.073 178 L CA 1.711 56.584 54.840 0.055 0.000 0.748 178 L CB -0.476 41.606 42.059 0.039 0.000 0.891 178 L HN 0.335 nan 8.230 nan 0.000 0.431 179 K N -0.758 119.630 120.400 -0.020 0.000 2.057 179 K HA -0.174 4.147 4.320 0.001 0.000 0.207 179 K C 2.363 178.954 176.600 -0.014 0.000 1.049 179 K CA 1.671 57.943 56.287 -0.026 0.000 0.931 179 K CB -0.245 32.231 32.500 -0.040 0.000 0.714 179 K HN 0.165 nan 8.250 nan 0.000 0.440 180 S N 0.987 116.674 115.700 -0.022 0.000 2.428 180 S HA -0.021 4.450 4.470 0.001 0.000 0.230 180 S C 1.868 176.461 174.600 -0.011 0.000 1.014 180 S CA 0.554 58.741 58.200 -0.021 0.000 0.957 180 S CB -0.128 63.052 63.200 -0.034 0.000 0.784 180 S HN 0.204 nan 8.310 nan 0.000 0.499 181 L N 1.014 122.233 121.223 -0.006 0.000 2.275 181 L HA 0.007 4.348 4.340 0.001 0.000 0.215 181 L C 2.184 179.079 176.870 0.043 0.000 1.119 181 L CA 0.622 55.473 54.840 0.019 0.000 0.790 181 L CB -0.457 41.628 42.059 0.043 0.000 0.919 181 L HN 0.365 nan 8.230 nan 0.000 0.443 182 L N -0.284 120.963 121.223 0.039 0.000 2.187 182 L HA -0.206 4.135 4.340 0.001 0.000 0.213 182 L C 2.585 179.477 176.870 0.036 0.000 1.100 182 L CA 1.823 56.691 54.840 0.047 0.000 0.765 182 L CB -0.820 41.263 42.059 0.040 0.000 0.904 182 L HN 0.465 nan 8.230 nan 0.000 0.437 183 T N -4.234 110.334 114.554 0.023 0.000 3.100 183 T HA 0.059 4.409 4.350 0.001 0.000 0.253 183 T C 0.986 175.698 174.700 0.020 0.000 1.118 183 T CA -0.074 62.037 62.100 0.017 0.000 1.058 183 T CB 0.186 69.059 68.868 0.008 0.000 0.953 183 T HN -0.029 nan 8.240 nan 0.000 0.515 184 K N 0.000 120.417 120.400 0.028 0.000 2.780 184 K HA 0.000 4.320 4.320 0.001 0.000 0.191 184 K CA 0.000 56.305 56.287 0.030 0.000 0.838 184 K CB 0.000 32.517 32.500 0.028 0.000 1.064 184 K HN 0.000 nan 8.250 nan 0.000 0.543