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 3c76_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 GDVYAVLNRN 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 0.000 177.568 177.584 -0.027 0.000 1.274 1 A CA 0.000 52.019 52.037 -0.030 0.000 0.836 1 A CB 0.000 19.003 19.000 0.005 0.000 0.831 2 c N 1.145 119.731 118.600 -0.023 0.000 2.466 2 c HA 0.701 5.271 4.570 0.001 0.000 0.379 2 c C 1.861 175.981 174.090 0.050 0.000 1.251 2 c CA 0.569 56.907 56.329 0.015 0.000 2.263 2 c CB 0.740 43.272 42.510 0.037 0.000 2.511 2 c HN 1.136 nan 8.230 nan 0.000 0.573 3 T N -2.212 112.379 114.554 0.062 0.000 3.016 3 T HA 0.186 4.536 4.350 0.001 0.000 0.271 3 T C 0.043 174.771 174.700 0.047 0.000 0.968 3 T CA -0.058 62.074 62.100 0.053 0.000 0.891 3 T CB 0.097 68.994 68.868 0.049 0.000 1.149 3 T HN 0.536 nan 8.240 nan 0.000 0.524 4 K N 2.921 123.345 120.400 0.040 0.000 2.244 4 K HA 0.452 4.772 4.320 0.001 0.000 0.260 4 K C -1.070 175.442 176.600 -0.147 0.000 0.951 4 K CA -0.598 55.666 56.287 -0.038 0.000 0.826 4 K CB 1.606 34.082 32.500 -0.040 0.000 1.108 4 K HN 0.100 nan 8.250 nan 0.000 0.433 5 N N 2.013 120.654 118.700 -0.099 0.000 2.645 5 N HA 0.150 4.890 4.740 0.001 0.000 0.233 5 N C -0.948 174.479 175.510 -0.137 0.000 1.058 5 N CA -0.246 52.737 53.050 -0.111 0.000 0.942 5 N CB 0.422 38.880 38.487 -0.048 0.000 1.210 5 N HN 0.594 nan 8.380 nan 0.000 0.512 6 A N 3.843 126.507 122.820 -0.261 0.000 2.425 6 A HA 0.342 4.662 4.320 0.001 0.000 0.249 6 A C 0.214 177.756 177.584 -0.070 0.000 1.084 6 A CA -0.320 51.623 52.037 -0.157 0.000 0.781 6 A CB 0.149 19.018 19.000 -0.219 0.000 1.019 6 A HN 0.599 nan 8.150 nan 0.000 0.490 7 I N 2.032 122.591 120.570 -0.019 0.000 2.342 7 I HA 0.340 4.510 4.170 0.001 0.000 0.291 7 I C 1.038 177.144 176.117 -0.018 0.000 1.010 7 I CA -0.231 61.058 61.300 -0.019 0.000 1.308 7 I CB 0.425 38.424 38.000 -0.001 0.000 1.400 7 I HN 0.731 nan 8.210 nan 0.000 0.488 8 A N 6.324 129.112 122.820 -0.054 0.000 2.425 8 A HA 0.107 4.428 4.320 0.001 0.000 0.242 8 A C 0.529 178.097 177.584 -0.028 0.000 1.077 8 A CA -0.284 51.698 52.037 -0.092 0.000 0.781 8 A CB 0.139 19.045 19.000 -0.155 0.000 1.020 8 A HN 0.792 nan 8.150 nan 0.000 0.494 9 Q N 0.915 120.700 119.800 -0.025 0.000 2.283 9 Q HA 0.046 4.387 4.340 0.001 0.000 0.301 9 Q C -0.337 175.729 176.000 0.111 0.000 1.063 9 Q CA 0.397 56.247 55.803 0.079 0.000 0.952 9 Q CB 0.195 29.013 28.738 0.133 0.000 1.166 9 Q HN 0.721 nan 8.270 nan 0.000 0.381 10 T N 3.483 118.097 114.554 0.101 0.000 2.867 10 T HA 0.209 4.559 4.350 0.001 0.000 0.297 10 T C 0.891 175.665 174.700 0.123 0.000 0.989 10 T CA 0.779 62.936 62.100 0.095 0.000 1.159 10 T CB 0.321 69.232 68.868 0.072 0.000 0.928 10 T HN 0.940 nan 8.240 nan 0.000 0.538 11 G N 3.008 111.881 108.800 0.121 0.000 2.179 11 G HA2 -0.267 3.694 3.960 0.001 0.000 0.257 11 G HA3 -0.267 3.694 3.960 0.001 0.000 0.257 11 G C 0.078 175.073 174.900 0.157 0.000 1.010 11 G CA -0.210 44.959 45.100 0.116 0.000 0.736 11 G HN 0.794 nan 8.290 nan 0.000 0.513 12 F N 1.310 121.287 119.950 0.044 0.000 2.623 12 F HA 0.307 4.834 4.527 0.001 0.000 0.386 12 F C 0.520 176.370 175.800 0.084 0.000 1.068 12 F CA -0.610 57.420 58.000 0.050 0.000 1.265 12 F CB 0.558 39.584 39.000 0.044 0.000 1.026 12 F HN 0.130 nan 8.300 nan 0.000 0.568 13 N N 6.337 124.702 118.700 -0.558 0.000 2.678 13 N HA 0.055 4.795 4.740 0.001 0.000 0.231 13 N C 0.810 175.865 175.510 -0.759 0.000 1.038 13 N CA -0.223 52.551 53.050 -0.460 0.000 0.932 13 N CB 0.607 38.985 38.487 -0.182 0.000 1.176 13 N HN 0.831 nan 8.380 nan 0.000 0.511 14 K N 1.848 121.872 120.400 -0.627 0.000 2.057 14 K HA -0.091 4.230 4.320 0.001 0.000 0.207 14 K C 0.248 176.940 176.600 0.154 0.000 1.049 14 K CA 1.102 57.260 56.287 -0.215 0.000 0.931 14 K CB 0.146 32.778 32.500 0.220 0.000 0.714 14 K HN 0.136 nan 8.250 nan 0.000 0.440 15 D N 1.261 121.702 120.400 0.068 0.000 2.178 15 D HA -0.066 4.575 4.640 0.001 0.000 0.202 15 D C 1.720 178.081 176.300 0.100 0.000 0.974 15 D CA 1.052 55.122 54.000 0.116 0.000 0.841 15 D CB 0.049 40.884 40.800 0.059 0.000 0.953 15 D HN 0.309 nan 8.370 nan 0.000 0.478 16 K N -0.480 119.945 120.400 0.041 0.000 2.057 16 K HA -0.137 4.184 4.320 0.001 0.000 0.206 16 K C 2.112 178.771 176.600 0.098 0.000 1.050 16 K CA 0.605 56.917 56.287 0.042 0.000 0.935 16 K CB -0.176 32.336 32.500 0.020 0.000 0.715 16 K HN 0.187 nan 8.250 nan 0.000 0.439 17 Y N 0.402 120.716 120.300 0.022 0.000 2.163 17 Y HA -0.133 4.418 4.550 0.002 0.000 0.288 17 Y C 0.736 176.654 175.900 0.030 0.000 1.136 17 Y CA 1.325 59.485 58.100 0.100 0.000 1.147 17 Y CB 0.085 38.572 38.460 0.045 0.000 0.987 17 Y HN -0.138 nan 8.280 nan 0.000 0.509 18 F N 2.029 122.171 119.950 0.319 0.000 2.752 18 F HA 0.151 4.678 4.527 0.000 0.000 0.332 18 F C 0.828 176.672 175.800 0.074 0.000 1.188 18 F CA -0.415 57.706 58.000 0.203 0.000 1.296 18 F CB -0.648 38.492 39.000 0.234 0.000 1.526 18 F HN 0.237 nan 8.300 nan 0.000 0.576 19 N N -0.165 118.594 118.700 0.099 0.000 2.230 19 N HA 0.159 4.899 4.740 0.001 0.000 0.202 19 N C 1.483 176.988 175.510 -0.010 0.000 1.119 19 N CA 0.605 53.672 53.050 0.028 0.000 0.851 19 N CB 0.402 38.866 38.487 -0.038 0.000 0.990 19 N HN 0.439 nan 8.380 nan 0.000 0.497 20 G N -0.350 108.452 108.800 0.005 0.000 2.175 20 G HA2 -0.282 3.678 3.960 0.001 0.000 0.244 20 G HA3 -0.282 3.678 3.960 0.001 0.000 0.244 20 G C -0.305 174.539 174.900 -0.092 0.000 0.982 20 G CA 0.330 45.420 45.100 -0.017 0.000 0.641 20 G HN 0.613 nan 8.290 nan 0.000 0.527 21 D N -0.429 119.858 120.400 -0.188 0.000 2.466 21 D HA 0.600 5.240 4.640 0.001 0.000 0.262 21 D C 0.664 176.737 176.300 -0.378 0.000 1.177 21 D CA -0.336 53.492 54.000 -0.286 0.000 1.035 21 D CB 1.491 42.072 40.800 -0.366 0.000 1.105 21 D HN 0.190 nan 8.370 nan 0.000 0.551 22 V N 1.214 120.861 119.914 -0.446 0.000 2.539 22 V HA 0.353 4.473 4.120 0.001 0.000 0.292 22 V C -0.594 175.066 176.094 -0.724 0.000 1.045 22 V CA -0.436 61.556 62.300 -0.514 0.000 0.945 22 V CB 1.167 32.664 31.823 -0.542 0.000 0.993 22 V HN 0.465 nan 8.190 nan 0.000 0.464 23 W N 3.014 123.985 121.300 -0.548 0.000 2.587 23 W HA 0.626 5.287 4.660 0.002 0.000 0.324 23 W C -0.943 175.231 176.519 -0.577 0.000 1.040 23 W CA -0.536 56.531 57.345 -0.464 0.000 1.222 23 W CB 1.366 30.639 29.460 -0.313 0.000 1.381 23 W HN 0.448 nan 8.180 nan 0.000 0.483 24 Y N 1.813 122.158 120.300 0.075 0.000 2.342 24 Y HA 0.442 4.993 4.550 0.001 0.000 0.334 24 Y C 0.379 176.320 175.900 0.067 0.000 1.067 24 Y CA -1.229 56.831 58.100 -0.067 0.000 1.128 24 Y CB 0.744 39.072 38.460 -0.219 0.000 1.200 24 Y HN -0.026 nan 8.280 nan 0.000 0.464 25 V N 3.122 123.161 119.914 0.208 0.000 2.470 25 V HA 0.021 4.141 4.120 0.001 0.000 0.276 25 V C 0.898 177.147 176.094 0.259 0.000 1.040 25 V CA 0.632 63.054 62.300 0.205 0.000 1.008 25 V CB 0.613 32.521 31.823 0.143 0.000 0.990 25 V HN 1.091 nan 8.190 nan 0.000 0.477 26 T N 0.400 115.109 114.554 0.258 0.000 3.040 26 T HA 0.203 4.554 4.350 0.001 0.000 0.252 26 T C 0.171 175.036 174.700 0.274 0.000 1.064 26 T CA 0.137 62.386 62.100 0.248 0.000 1.110 26 T CB 0.170 69.167 68.868 0.216 0.000 0.921 26 T HN 0.642 nan 8.240 nan 0.000 0.480 27 D N -0.040 120.560 120.400 0.333 0.000 2.837 27 D HA 0.546 5.187 4.640 0.001 0.000 0.220 27 D C -1.495 175.110 176.300 0.508 0.000 1.236 27 D CA -0.862 53.357 54.000 0.366 0.000 0.838 27 D CB 1.630 42.661 40.800 0.385 0.000 1.647 27 D HN 0.486 nan 8.370 nan 0.000 0.486 28 Y N -0.000 120.474 120.300 0.290 0.000 2.638 28 Y HA 0.847 5.397 4.550 0.000 0.000 0.339 28 Y C -2.032 173.725 175.900 -0.238 0.000 1.084 28 Y CA -1.555 56.625 58.100 0.133 0.000 1.068 28 Y CB 1.275 39.757 38.460 0.036 0.000 1.294 28 Y HN 0.370 nan 8.280 nan 0.000 0.480 29 L N 2.950 123.919 121.223 -0.424 0.000 2.504 29 L HA 0.441 4.781 4.340 0.001 0.000 0.265 29 L C -1.698 175.121 176.870 -0.085 0.000 0.975 29 L CA -0.296 54.189 54.840 -0.592 0.000 0.864 29 L CB 1.354 42.660 42.059 -1.256 0.000 1.212 29 L HN 0.842 nan 8.230 nan 0.000 0.416 30 D N 4.071 124.494 120.400 0.037 0.000 2.198 30 D HA 0.263 4.904 4.640 0.001 0.000 0.245 30 D C 0.891 177.191 176.300 -0.000 0.000 1.079 30 D CA -0.198 53.826 54.000 0.040 0.000 0.854 30 D CB 1.614 42.454 40.800 0.068 0.000 1.148 30 D HN 0.656 nan 8.370 nan 0.000 0.456 31 L N 2.506 123.735 121.223 0.009 0.000 2.478 31 L HA 0.069 4.410 4.340 0.001 0.000 0.223 31 L C 1.085 177.956 176.870 0.001 0.000 1.140 31 L CA 0.570 55.423 54.840 0.021 0.000 0.842 31 L CB 0.069 42.166 42.059 0.064 0.000 0.953 31 L HN 0.438 nan 8.230 nan 0.000 0.452 32 E N 0.131 120.323 120.200 -0.014 0.000 3.786 32 E HA 0.133 4.483 4.350 0.001 0.000 0.215 32 E C -1.733 174.854 176.600 -0.022 0.000 1.188 32 E CA -1.651 54.737 56.400 -0.020 0.000 1.248 32 E CB 0.754 30.434 29.700 -0.033 0.000 1.260 32 E HN -0.016 nan 8.360 nan 0.000 0.426 33 P HA -0.212 nan 4.420 nan 0.000 0.217 33 P C 0.354 177.652 177.300 -0.003 0.000 1.162 33 P CA 1.283 64.386 63.100 0.005 0.000 0.901 33 P CB 0.235 31.937 31.700 0.005 0.000 0.793 34 D N -0.884 119.508 120.400 -0.012 0.000 2.379 34 D HA -0.072 4.569 4.640 0.001 0.000 0.243 34 D C 1.332 177.609 176.300 -0.038 0.000 1.088 34 D CA 0.414 54.403 54.000 -0.019 0.000 0.925 34 D CB -0.843 39.948 40.800 -0.015 0.000 0.888 34 D HN 0.113 nan 8.370 nan 0.000 0.529 35 D N -0.185 120.185 120.400 -0.050 0.000 2.127 35 D HA -0.133 4.507 4.640 0.001 0.000 0.190 35 D C 0.928 177.167 176.300 -0.102 0.000 1.000 35 D CA 1.218 55.170 54.000 -0.081 0.000 0.839 35 D CB 0.213 40.956 40.800 -0.094 0.000 0.955 35 D HN 0.231 nan 8.370 nan 0.000 0.446 36 V N -3.842 116.014 119.914 -0.096 0.000 3.040 36 V HA 0.644 4.765 4.120 0.001 0.000 0.312 36 V C -2.786 173.270 176.094 -0.063 0.000 1.115 36 V CA -1.985 60.224 62.300 -0.152 0.000 0.998 36 V CB 1.967 33.618 31.823 -0.288 0.000 1.042 36 V HN -0.214 nan 8.190 nan 0.000 0.433 37 P HA 0.371 nan 4.420 nan 0.000 0.273 37 P C 0.289 177.666 177.300 0.128 0.000 1.250 37 P CA -0.358 62.790 63.100 0.079 0.000 0.793 37 P CB 0.555 32.378 31.700 0.205 0.000 1.011 38 K N 0.466 120.946 120.400 0.133 0.000 2.228 38 K HA -0.015 4.305 4.320 0.001 0.000 0.202 38 K C 0.418 177.142 176.600 0.207 0.000 1.051 38 K CA 1.059 57.449 56.287 0.173 0.000 0.960 38 K CB 0.095 32.651 32.500 0.094 0.000 0.743 38 K HN 0.356 nan 8.250 nan 0.000 0.458 39 R N 0.341 120.932 120.500 0.152 0.000 2.868 39 R HA 0.195 4.536 4.340 0.001 0.000 0.289 39 R C -1.518 174.802 176.300 0.032 0.000 1.443 39 R CA -0.318 55.835 56.100 0.089 0.000 1.651 39 R CB 0.453 30.763 30.300 0.017 0.000 1.242 39 R HN -0.035 nan 8.270 nan 0.000 0.621 40 Y N 0.143 120.432 120.300 -0.018 0.000 2.362 40 Y HA 0.305 4.855 4.550 0.001 0.000 0.326 40 Y C -0.693 175.141 175.900 -0.110 0.000 1.083 40 Y CA -1.134 56.900 58.100 -0.111 0.000 1.073 40 Y CB 1.183 39.536 38.460 -0.178 0.000 1.211 40 Y HN 0.344 nan 8.280 nan 0.000 0.433 41 c N 3.404 122.044 118.600 0.067 0.000 2.358 41 c HA 1.020 5.591 4.570 0.001 0.000 0.354 41 c C -0.095 174.032 174.090 0.062 0.000 1.183 41 c CA -0.363 56.034 56.329 0.113 0.000 2.150 41 c CB 0.738 43.310 42.510 0.103 0.000 2.361 41 c HN 0.933 nan 8.230 nan 0.000 0.535 42 A N 0.795 123.700 122.820 0.142 0.000 2.594 42 A HA 0.928 5.249 4.320 0.001 0.000 0.296 42 A C -1.184 176.504 177.584 0.172 0.000 1.061 42 A CA 0.138 52.154 52.037 -0.035 0.000 0.689 42 A CB 0.914 19.692 19.000 -0.370 0.000 1.280 42 A HN 1.880 nan 8.150 nan 0.000 0.406 43 A N 0.176 123.073 122.820 0.128 0.000 2.609 43 A HA 0.947 5.267 4.320 0.001 0.000 0.291 43 A C -1.391 176.187 177.584 -0.010 0.000 1.096 43 A CA -0.096 51.960 52.037 0.032 0.000 0.684 43 A CB 1.149 20.132 19.000 -0.029 0.000 1.282 43 A HN 2.389 nan 8.150 nan 0.000 0.412 44 L N -2.488 118.694 121.223 -0.070 0.000 2.479 44 L HA 1.054 5.394 4.340 0.001 0.000 0.255 44 L C -0.333 176.515 176.870 -0.038 0.000 1.026 44 L CA -0.626 54.206 54.840 -0.014 0.000 0.842 44 L CB 1.484 43.531 42.059 -0.020 0.000 1.444 44 L HN 1.503 nan 8.230 nan 0.000 0.409 45 A N 0.575 123.403 122.820 0.014 0.000 2.356 45 A HA 1.039 5.359 4.320 0.001 0.000 0.323 45 A C -0.663 176.970 177.584 0.081 0.000 1.119 45 A CA -0.130 51.904 52.037 -0.005 0.000 0.790 45 A CB 1.593 20.584 19.000 -0.015 0.000 1.273 45 A HN 1.735 nan 8.150 nan 0.000 0.452 46 A N 0.510 123.380 122.820 0.084 0.000 2.408 46 A HA 0.886 5.206 4.320 0.001 0.000 0.295 46 A C -0.146 177.603 177.584 0.276 0.000 1.040 46 A CA 0.145 52.325 52.037 0.238 0.000 0.707 46 A CB 1.242 20.313 19.000 0.118 0.000 1.235 46 A HN 2.443 nan 8.150 nan 0.000 0.418 47 G N -0.079 108.941 108.800 0.366 0.000 2.506 47 G HA2 0.564 4.524 3.960 0.001 0.000 0.292 47 G HA3 0.564 4.524 3.960 0.001 0.000 0.292 47 G C -1.013 173.985 174.900 0.164 0.000 1.425 47 G CA -0.344 44.910 45.100 0.256 0.000 0.788 47 G HN 0.726 nan 8.290 nan 0.000 0.490 48 T N 0.603 115.220 114.554 0.105 0.000 2.799 48 T HA 0.662 5.012 4.350 0.001 0.000 0.286 48 T C 0.102 174.828 174.700 0.043 0.000 0.973 48 T CA 0.373 62.500 62.100 0.046 0.000 1.035 48 T CB 1.375 70.261 68.868 0.030 0.000 0.932 48 T HN 1.301 nan 8.240 nan 0.000 0.469 49 A N 2.317 125.157 122.820 0.034 0.000 2.340 49 A HA 0.636 4.957 4.320 0.001 0.000 0.297 49 A C 0.623 178.220 177.584 0.022 0.000 1.195 49 A CA -0.733 51.322 52.037 0.030 0.000 0.769 49 A CB 0.550 19.572 19.000 0.036 0.000 1.163 49 A HN 0.829 nan 8.150 nan 0.000 0.472 50 S N 1.281 116.992 115.700 0.018 0.000 3.682 50 S HA -0.126 4.344 4.470 0.001 0.000 0.354 50 S C 1.466 176.073 174.600 0.012 0.000 1.034 50 S CA 1.757 59.966 58.200 0.014 0.000 1.084 50 S CB -1.423 61.785 63.200 0.014 0.000 0.903 50 S HN 2.809 nan 8.310 nan 0.000 0.470 51 G N -0.493 108.313 108.800 0.011 0.000 2.184 51 G HA2 -0.316 3.645 3.960 0.001 0.000 0.264 51 G HA3 -0.316 3.645 3.960 0.001 0.000 0.264 51 G C -0.182 174.720 174.900 0.002 0.000 0.975 51 G CA 0.743 45.848 45.100 0.007 0.000 0.642 51 G HN 0.557 nan 8.290 nan 0.000 0.536 52 K N -0.036 120.367 120.400 0.004 0.000 2.206 52 K HA 0.620 4.941 4.320 0.001 0.000 0.264 52 K C -0.265 176.327 176.600 -0.014 0.000 0.967 52 K CA -1.200 55.087 56.287 -0.001 0.000 0.844 52 K CB 2.267 34.774 32.500 0.011 0.000 1.099 52 K HN 0.173 nan 8.250 nan 0.000 0.441 53 L N 3.484 124.677 121.223 -0.049 0.000 2.360 53 L HA 0.175 4.516 4.340 0.001 0.000 0.276 53 L C -0.399 176.442 176.870 -0.048 0.000 1.121 53 L CA 0.762 55.526 54.840 -0.127 0.000 0.845 53 L CB 0.152 42.054 42.059 -0.261 0.000 1.143 53 L HN 0.336 nan 8.230 nan 0.000 0.452 54 K N 4.345 124.759 120.400 0.024 0.000 2.443 54 K HA 0.525 4.846 4.320 0.001 0.000 0.251 54 K C -1.337 175.393 176.600 0.217 0.000 0.972 54 K CA -0.697 55.659 56.287 0.115 0.000 0.833 54 K CB 2.266 34.830 32.500 0.106 0.000 1.317 54 K HN 0.588 nan 8.250 nan 0.000 0.441 55 E N 0.521 120.865 120.200 0.240 0.000 2.278 55 E HA 0.554 4.904 4.350 0.001 0.000 0.272 55 E C -1.743 175.005 176.600 0.247 0.000 0.890 55 E CA -0.615 55.949 56.400 0.272 0.000 0.770 55 E CB 1.793 31.702 29.700 0.348 0.000 1.212 55 E HN 0.658 nan 8.360 nan 0.000 0.415 56 A N 5.194 128.134 122.820 0.200 0.000 2.304 56 A HA 0.706 5.027 4.320 0.001 0.000 0.323 56 A C -1.023 176.682 177.584 0.202 0.000 1.195 56 A CA -0.591 51.572 52.037 0.211 0.000 0.826 56 A CB 0.517 19.623 19.000 0.178 0.000 1.184 56 A HN 0.601 nan 8.150 nan 0.000 0.496 57 L N 1.502 122.871 121.223 0.243 0.000 2.333 57 L HA 0.594 4.935 4.340 0.001 0.000 0.269 57 L C -0.954 176.062 176.870 0.244 0.000 1.010 57 L CA -0.843 54.107 54.840 0.183 0.000 0.818 57 L CB 1.887 44.031 42.059 0.141 0.000 1.306 57 L HN 0.785 nan 8.230 nan 0.000 0.430 58 Y N 0.800 121.057 120.300 -0.071 0.000 2.406 58 Y HA 0.541 5.092 4.550 0.001 0.000 0.340 58 Y C -1.189 174.527 175.900 -0.307 0.000 0.975 58 Y CA -0.666 57.250 58.100 -0.307 0.000 1.056 58 Y CB 1.351 39.641 38.460 -0.284 0.000 1.210 58 Y HN 0.514 nan 8.280 nan 0.000 0.448 59 H N 5.067 123.433 119.070 -1.173 0.000 2.600 59 H HA 0.482 5.038 4.556 0.001 0.000 0.357 59 H C -1.931 172.706 175.328 -1.152 0.000 1.106 59 H CA -0.764 54.651 56.048 -1.054 0.000 1.193 59 H CB 1.829 30.780 29.762 -1.351 0.000 1.594 59 H HN 0.648 nan 8.280 nan 0.000 0.526 60 Y N 1.935 121.769 120.300 -0.778 0.000 2.358 60 Y HA 0.204 4.754 4.550 0.001 0.000 0.324 60 Y C -1.650 173.702 175.900 -0.913 0.000 1.123 60 Y CA -0.898 56.774 58.100 -0.713 0.000 1.067 60 Y CB 1.487 39.579 38.460 -0.613 0.000 1.230 60 Y HN 0.612 nan 8.280 nan 0.000 0.429 61 D N 8.849 128.301 120.400 -1.580 0.000 2.339 61 D HA 0.216 4.857 4.640 0.001 0.000 0.241 61 D C -1.887 173.634 176.300 -1.299 0.000 1.183 61 D CA -2.272 50.717 54.000 -1.686 0.000 0.859 61 D CB 1.973 42.140 40.800 -1.055 0.000 1.067 61 D HN 0.428 nan 8.370 nan 0.000 0.484 62 P HA -0.094 nan 4.420 nan 0.000 0.226 62 P C 0.840 177.933 177.300 -0.346 0.000 1.153 62 P CA 0.567 63.329 63.100 -0.564 0.000 0.777 62 P CB 0.678 32.275 31.700 -0.173 0.000 0.794 63 K N -0.229 119.979 120.400 -0.321 0.000 2.141 63 K HA 0.033 4.354 4.320 0.001 0.000 0.202 63 K C 2.154 178.646 176.600 -0.180 0.000 1.045 63 K CA 1.863 58.039 56.287 -0.184 0.000 0.971 63 K CB -1.343 31.082 32.500 -0.124 0.000 0.795 63 K HN 0.249 nan 8.250 nan 0.000 0.459 64 T N -1.164 113.253 114.554 -0.229 0.000 3.043 64 T HA -0.008 4.343 4.350 0.001 0.000 0.263 64 T C 0.726 175.323 174.700 -0.173 0.000 1.094 64 T CA 0.350 62.355 62.100 -0.158 0.000 1.127 64 T CB 0.036 68.836 68.868 -0.113 0.000 0.905 64 T HN 0.281 nan 8.240 nan 0.000 0.490 65 Q N 0.095 119.693 119.800 -0.337 0.000 2.374 65 Q HA -0.177 4.163 4.340 0.001 0.000 0.218 65 Q C -0.497 175.400 176.000 -0.172 0.000 0.691 65 Q CA 0.873 56.506 55.803 -0.283 0.000 1.340 65 Q CB -2.282 26.459 28.738 0.004 0.000 1.498 65 Q HN 0.682 nan 8.270 nan 0.000 0.739 66 D N 0.574 120.861 120.400 -0.190 0.000 2.493 66 D HA 0.248 4.889 4.640 0.001 0.000 0.240 66 D C -0.301 175.999 176.300 -0.001 0.000 1.142 66 D CA 1.258 55.250 54.000 -0.012 0.000 0.872 66 D CB 0.832 41.677 40.800 0.076 0.000 1.173 66 D HN 0.106 nan 8.370 nan 0.000 0.467 67 T N 2.333 116.980 114.554 0.154 0.000 2.894 67 T HA 0.681 5.032 4.350 0.001 0.000 0.309 67 T C -1.702 173.130 174.700 0.220 0.000 1.208 67 T CA -0.686 61.447 62.100 0.055 0.000 1.016 67 T CB 0.293 69.269 68.868 0.180 0.000 1.192 67 T HN 0.331 nan 8.240 nan 0.000 0.491 68 F N 0.805 120.722 119.950 -0.055 0.000 2.688 68 F HA 0.723 5.250 4.527 0.001 0.000 0.308 68 F C -2.256 173.530 175.800 -0.023 0.000 1.117 68 F CA -1.531 56.484 58.000 0.026 0.000 0.976 68 F CB 0.583 39.579 39.000 -0.007 0.000 1.291 68 F HN 0.502 nan 8.300 nan 0.000 0.439 69 Y N 0.556 121.052 120.300 0.328 0.000 2.487 69 Y HA 0.640 5.191 4.550 0.001 0.000 0.337 69 Y C -0.386 175.692 175.900 0.296 0.000 1.076 69 Y CA -0.575 57.699 58.100 0.291 0.000 1.115 69 Y CB 1.744 40.354 38.460 0.249 0.000 1.235 69 Y HN 0.590 nan 8.280 nan 0.000 0.468 70 D N 0.815 121.478 120.400 0.437 0.000 2.756 70 D HA 0.570 5.210 4.640 0.001 0.000 0.226 70 D C -1.539 174.962 176.300 0.335 0.000 1.186 70 D CA -0.401 53.821 54.000 0.369 0.000 0.845 70 D CB 3.054 44.058 40.800 0.340 0.000 1.610 70 D HN 0.185 nan 8.370 nan 0.000 0.465 71 V N 0.892 120.989 119.914 0.305 0.000 2.656 71 V HA 0.504 4.624 4.120 0.001 0.000 0.307 71 V C -0.248 176.014 176.094 0.279 0.000 1.051 71 V CA -0.552 61.906 62.300 0.263 0.000 0.893 71 V CB 2.002 33.939 31.823 0.190 0.000 0.999 71 V HN 0.493 nan 8.190 nan 0.000 0.426 72 S N 2.501 118.369 115.700 0.280 0.000 2.513 72 S HA 0.542 5.012 4.470 0.001 0.000 0.299 72 S C -0.830 173.882 174.600 0.186 0.000 1.087 72 S CA -0.640 57.730 58.200 0.284 0.000 1.012 72 S CB 2.015 65.457 63.200 0.403 0.000 1.044 72 S HN 0.757 nan 8.310 nan 0.000 0.485 73 E N 2.456 122.735 120.200 0.130 0.000 2.166 73 E HA 0.412 4.763 4.350 0.001 0.000 0.275 73 E C -1.201 175.436 176.600 0.062 0.000 0.941 73 E CA -0.455 55.994 56.400 0.082 0.000 0.784 73 E CB 0.988 30.720 29.700 0.053 0.000 1.115 73 E HN 0.542 nan 8.360 nan 0.000 0.399 74 L N 3.469 124.719 121.223 0.045 0.000 2.307 74 L HA 0.317 4.658 4.340 0.001 0.000 0.282 74 L C 0.249 177.152 176.870 0.055 0.000 1.051 74 L CA -0.773 54.094 54.840 0.045 0.000 0.804 74 L CB 1.225 43.258 42.059 -0.044 0.000 1.197 74 L HN 0.265 nan 8.230 nan 0.000 0.431 75 Q N 2.257 122.104 119.800 0.079 0.000 2.309 75 Q HA 0.465 4.806 4.340 0.001 0.000 0.264 75 Q C -0.734 175.327 176.000 0.102 0.000 1.008 75 Q CA -0.760 55.078 55.803 0.060 0.000 0.853 75 Q CB 2.912 31.645 28.738 -0.009 0.000 1.314 75 Q HN 0.322 nan 8.270 nan 0.000 0.448 76 V N 3.083 123.019 119.914 0.037 0.000 2.432 76 V HA 0.101 4.222 4.120 0.001 0.000 0.275 76 V C 0.981 176.973 176.094 -0.169 0.000 1.043 76 V CA -0.192 62.041 62.300 -0.113 0.000 0.925 76 V CB 1.112 32.891 31.823 -0.074 0.000 0.985 76 V HN 0.681 nan 8.190 nan 0.000 0.466 77 E N 2.497 122.537 120.200 -0.267 0.000 2.201 77 E HA 0.135 4.485 4.350 0.001 0.000 0.193 77 E C 0.747 177.232 176.600 -0.190 0.000 0.957 77 E CA 0.839 57.122 56.400 -0.194 0.000 0.858 77 E CB 0.613 30.206 29.700 -0.177 0.000 0.816 77 E HN 0.837 nan 8.360 nan 0.000 0.475 78 S N -0.711 114.827 115.700 -0.269 0.000 2.683 78 S HA 0.275 4.745 4.470 0.001 0.000 0.269 78 S C -0.886 173.559 174.600 -0.258 0.000 1.165 78 S CA -0.992 57.088 58.200 -0.199 0.000 0.840 78 S CB 0.813 63.928 63.200 -0.141 0.000 1.169 78 S HN 0.026 nan 8.310 nan 0.000 0.490 79 L N 2.377 123.526 121.223 -0.124 0.000 2.700 79 L HA 0.452 4.793 4.340 0.001 0.000 0.272 79 L C 1.445 178.245 176.870 -0.118 0.000 1.176 79 L CA 2.374 57.202 54.840 -0.020 0.000 0.961 79 L CB -0.788 41.311 42.059 0.067 0.000 1.249 79 L HN 1.695 nan 8.230 nan 0.000 0.487 80 G N 3.040 111.753 108.800 -0.145 0.000 2.179 80 G HA2 -0.335 3.625 3.960 0.001 0.000 0.260 80 G HA3 -0.335 3.625 3.960 0.001 0.000 0.260 80 G C 0.419 175.024 174.900 -0.492 0.000 0.977 80 G CA 0.485 45.298 45.100 -0.478 0.000 0.641 80 G HN 0.741 nan 8.290 nan 0.000 0.533 81 K N -0.195 119.812 120.400 -0.655 0.000 2.426 81 K HA 0.700 5.021 4.320 0.001 0.000 0.254 81 K C -1.103 175.001 176.600 -0.827 0.000 0.936 81 K CA -0.885 55.070 56.287 -0.554 0.000 0.801 81 K CB 1.120 33.436 32.500 -0.308 0.000 1.139 81 K HN 0.128 nan 8.250 nan 0.000 0.424 82 Y N 0.124 120.161 120.300 -0.439 0.000 2.609 82 Y HA 0.399 4.950 4.550 0.002 0.000 0.342 82 Y C -0.264 175.494 175.900 -0.237 0.000 1.058 82 Y CA -0.829 57.043 58.100 -0.380 0.000 1.055 82 Y CB 2.741 40.852 38.460 -0.583 0.000 1.292 82 Y HN 0.376 nan 8.280 nan 0.000 0.476 83 T N 1.713 116.282 114.554 0.024 0.000 2.848 83 T HA 0.766 5.117 4.350 0.001 0.000 0.285 83 T C -1.078 173.616 174.700 -0.011 0.000 0.995 83 T CA -0.735 61.377 62.100 0.021 0.000 0.970 83 T CB 1.126 69.963 68.868 -0.051 0.000 0.976 83 T HN 0.712 nan 8.240 nan 0.000 0.441 84 A N 3.641 126.403 122.820 -0.096 0.000 2.332 84 A HA 0.678 4.999 4.320 0.001 0.000 0.300 84 A C -0.304 177.274 177.584 -0.010 0.000 1.153 84 A CA -0.892 51.023 52.037 -0.203 0.000 0.764 84 A CB 0.495 19.023 19.000 -0.786 0.000 1.174 84 A HN 0.665 nan 8.150 nan 0.000 0.467 85 N N 1.879 120.614 118.700 0.058 0.000 2.470 85 N HA 0.497 5.237 4.740 0.001 0.000 0.268 85 N C -0.771 174.851 175.510 0.187 0.000 1.136 85 N CA 0.206 53.303 53.050 0.079 0.000 0.961 85 N CB 0.467 38.958 38.487 0.008 0.000 1.067 85 N HN 0.575 nan 8.380 nan 0.000 0.468 86 F N -0.109 119.954 119.950 0.189 0.000 2.469 86 F HA 0.581 5.108 4.527 0.000 0.000 0.332 86 F C 0.146 176.043 175.800 0.160 0.000 1.103 86 F CA -1.275 56.861 58.000 0.226 0.000 0.979 86 F CB 1.073 40.270 39.000 0.329 0.000 1.137 86 F HN 0.233 nan 8.300 nan 0.000 0.463 87 K N 3.126 123.713 120.400 0.311 0.000 2.292 87 K HA 0.421 4.742 4.320 0.001 0.000 0.257 87 K C -1.092 175.684 176.600 0.293 0.000 0.940 87 K CA -0.978 55.446 56.287 0.228 0.000 0.811 87 K CB 2.323 34.903 32.500 0.133 0.000 1.120 87 K HN 0.793 nan 8.250 nan 0.000 0.428 88 K N 3.008 123.571 120.400 0.272 0.000 2.322 88 K HA 0.161 4.481 4.320 0.001 0.000 0.283 88 K C -0.455 176.271 176.600 0.209 0.000 1.042 88 K CA -0.546 55.896 56.287 0.258 0.000 0.958 88 K CB 0.852 33.470 32.500 0.196 0.000 0.984 88 K HN 0.639 nan 8.250 nan 0.000 0.473 89 V N 0.339 120.397 119.914 0.240 0.000 3.078 89 V HA 0.395 4.515 4.120 0.001 0.000 0.311 89 V C -0.679 175.540 176.094 0.207 0.000 1.138 89 V CA -1.186 61.224 62.300 0.185 0.000 1.007 89 V CB 1.626 33.540 31.823 0.152 0.000 1.045 89 V HN 0.925 nan 8.190 nan 0.000 0.432 90 D N 1.612 122.090 120.400 0.129 0.000 2.393 90 D HA 0.141 4.781 4.640 0.001 0.000 0.246 90 D C 1.139 177.397 176.300 -0.070 0.000 1.275 90 D CA 0.048 54.109 54.000 0.102 0.000 0.979 90 D CB 0.596 41.438 40.800 0.071 0.000 1.101 90 D HN 0.854 nan 8.370 nan 0.000 0.505 91 K N -0.233 120.033 120.400 -0.224 0.000 2.280 91 K HA -0.168 4.152 4.320 0.001 0.000 0.202 91 K C 0.602 177.002 176.600 -0.332 0.000 1.047 91 K CA 1.261 57.172 56.287 -0.628 0.000 0.942 91 K CB -0.550 31.649 32.500 -0.501 0.000 0.739 91 K HN 0.408 nan 8.250 nan 0.000 0.457 92 N N 0.085 118.692 118.700 -0.155 0.000 2.336 92 N HA 0.083 4.823 4.740 0.001 0.000 0.189 92 N C 0.341 175.822 175.510 -0.049 0.000 1.113 92 N CA 0.199 53.197 53.050 -0.087 0.000 0.858 92 N CB 0.859 39.318 38.487 -0.047 0.000 0.970 92 N HN 0.490 nan 8.380 nan 0.000 0.471 93 G N 0.730 109.507 108.800 -0.040 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 -0.396 174.523 174.900 0.031 0.000 0.982 93 G CA -0.537 44.568 45.100 0.009 0.000 0.641 93 G HN 0.275 nan 8.290 nan 0.000 0.527 94 N N 0.634 119.350 118.700 0.027 0.000 2.497 94 N HA 0.330 5.070 4.740 0.001 0.000 0.268 94 N C 0.569 176.114 175.510 0.058 0.000 1.171 94 N CA 0.044 53.117 53.050 0.038 0.000 0.948 94 N CB 1.787 40.293 38.487 0.032 0.000 1.069 94 N HN 0.120 nan 8.380 nan 0.000 0.460 95 V N 3.330 123.278 119.914 0.057 0.000 2.521 95 V HA 0.011 4.131 4.120 0.001 0.000 0.286 95 V C 1.475 177.610 176.094 0.068 0.000 1.034 95 V CA 0.316 62.658 62.300 0.069 0.000 1.045 95 V CB 0.722 32.580 31.823 0.058 0.000 0.974 95 V HN 0.644 nan 8.190 nan 0.000 0.480 96 K N 3.210 123.661 120.400 0.085 0.000 2.262 96 K HA 0.286 4.607 4.320 0.001 0.000 0.200 96 K C -0.322 176.318 176.600 0.065 0.000 1.058 96 K CA 0.501 56.834 56.287 0.077 0.000 0.974 96 K CB 0.771 33.328 32.500 0.096 0.000 0.910 96 K HN 0.487 nan 8.250 nan 0.000 0.484 97 V N 1.669 121.630 119.914 0.077 0.000 2.524 97 V HA 0.383 4.504 4.120 0.001 0.000 0.297 97 V C -0.546 175.583 176.094 0.058 0.000 1.035 97 V CA -1.226 61.111 62.300 0.061 0.000 0.867 97 V CB 1.314 33.176 31.823 0.066 0.000 1.004 97 V HN 0.236 nan 8.190 nan 0.000 0.426 98 A N 4.190 127.029 122.820 0.031 0.000 2.386 98 A HA 0.612 4.933 4.320 0.001 0.000 0.246 98 A C 0.336 177.911 177.584 -0.015 0.000 1.089 98 A CA -0.206 51.842 52.037 0.018 0.000 0.790 98 A CB 0.420 19.425 19.000 0.009 0.000 1.042 98 A HN 0.799 nan 8.150 nan 0.000 0.497 99 V N 1.457 121.358 119.914 -0.022 0.000 2.694 99 V HA 0.337 4.457 4.120 0.001 0.000 0.306 99 V C 0.912 176.957 176.094 -0.082 0.000 1.054 99 V CA 1.241 63.498 62.300 -0.072 0.000 1.161 99 V CB 0.172 31.974 31.823 -0.036 0.000 0.916 99 V HN 1.197 nan 8.190 nan 0.000 0.490 100 T N 1.819 116.294 114.554 -0.130 0.000 2.843 100 T HA 0.750 5.100 4.350 0.001 0.000 0.302 100 T C -0.403 174.245 174.700 -0.085 0.000 1.232 100 T CA -0.354 61.692 62.100 -0.089 0.000 1.009 100 T CB 1.662 70.486 68.868 -0.073 0.000 1.254 100 T HN 1.036 nan 8.240 nan 0.000 0.504 101 A N 0.117 122.909 122.820 -0.046 0.000 2.511 101 A HA 0.572 4.893 4.320 0.001 0.000 0.242 101 A C 1.652 179.248 177.584 0.020 0.000 1.069 101 A CA 0.565 52.590 52.037 -0.021 0.000 0.763 101 A CB -1.235 17.751 19.000 -0.023 0.000 1.001 101 A HN 2.496 nan 8.150 nan 0.000 0.498 102 G N 1.822 110.686 108.800 0.107 0.000 2.225 102 G HA2 -0.231 3.730 3.960 0.001 0.000 0.254 102 G HA3 -0.231 3.730 3.960 0.001 0.000 0.254 102 G C 0.085 175.069 174.900 0.139 0.000 0.988 102 G CA 0.364 45.566 45.100 0.170 0.000 0.625 102 G HN 0.828 nan 8.290 nan 0.000 0.527 103 N N 0.754 119.458 118.700 0.007 0.000 2.589 103 N HA 0.615 5.356 4.740 0.001 0.000 0.232 103 N C -0.581 174.802 175.510 -0.213 0.000 1.015 103 N CA -0.179 52.715 53.050 -0.260 0.000 0.931 103 N CB 0.459 38.467 38.487 -0.799 0.000 1.150 103 N HN 0.726 nan 8.380 nan 0.000 0.512 104 Y N -0.125 120.310 120.300 0.224 0.000 2.609 104 Y HA 0.641 5.191 4.550 0.000 0.000 0.336 104 Y C -1.568 174.695 175.900 0.605 0.000 1.129 104 Y CA -1.663 56.641 58.100 0.339 0.000 1.040 104 Y CB 0.652 39.159 38.460 0.079 0.000 1.310 104 Y HN 0.254 nan 8.280 nan 0.000 0.460 105 Y N -0.545 120.046 120.300 0.485 0.000 2.524 105 Y HA 0.836 5.387 4.550 0.001 0.000 0.344 105 Y C -0.326 175.849 175.900 0.457 0.000 1.012 105 Y CA -0.997 57.301 58.100 0.329 0.000 1.068 105 Y CB 1.487 40.075 38.460 0.214 0.000 1.249 105 Y HN 0.871 nan 8.280 nan 0.000 0.468 106 T N 0.777 115.634 114.554 0.506 0.000 2.934 106 T HA 0.761 5.112 4.350 0.001 0.000 0.283 106 T C -0.808 174.216 174.700 0.541 0.000 1.005 106 T CA -0.490 61.847 62.100 0.395 0.000 1.041 106 T CB 1.034 70.100 68.868 0.330 0.000 1.042 106 T HN 0.913 nan 8.240 nan 0.000 0.505 107 F N -1.557 118.588 119.950 0.326 0.000 2.685 107 F HA 0.812 5.340 4.527 0.001 0.000 0.315 107 F C -1.215 174.721 175.800 0.226 0.000 1.126 107 F CA -1.053 57.118 58.000 0.285 0.000 0.950 107 F CB 1.475 40.648 39.000 0.288 0.000 1.360 107 F HN 0.630 nan 8.300 nan 0.000 0.469 108 T N 1.649 116.395 114.554 0.320 0.000 2.991 108 T HA 0.463 4.814 4.350 0.001 0.000 0.303 108 T C -1.359 173.397 174.700 0.094 0.000 1.015 108 T CA -0.619 61.529 62.100 0.079 0.000 1.007 108 T CB 1.681 70.587 68.868 0.064 0.000 1.034 108 T HN 0.614 nan 8.240 nan 0.000 0.446 109 V N 5.277 125.092 119.914 -0.165 0.000 2.339 109 V HA 0.185 4.305 4.120 0.001 0.000 0.261 109 V C 1.213 177.157 176.094 -0.250 0.000 1.058 109 V CA -0.102 61.992 62.300 -0.344 0.000 0.897 109 V CB 0.315 31.584 31.823 -0.923 0.000 1.052 109 V HN 0.962 nan 8.190 nan 0.000 0.480 110 M N 3.943 123.522 119.600 -0.035 0.000 2.349 110 M HA 0.119 4.599 4.480 0.001 0.000 0.266 110 M C 0.219 176.597 176.300 0.129 0.000 1.076 110 M CA 1.393 56.728 55.300 0.059 0.000 1.126 110 M CB 0.231 32.925 32.600 0.155 0.000 1.392 110 M HN 0.685 nan 8.290 nan 0.000 0.440 111 Y N -0.550 119.742 120.300 -0.013 0.000 2.521 111 Y HA 0.595 5.146 4.550 0.001 0.000 0.328 111 Y C -2.116 173.815 175.900 0.051 0.000 1.151 111 Y CA -1.451 56.668 58.100 0.032 0.000 1.054 111 Y CB 0.974 39.447 38.460 0.022 0.000 1.338 111 Y HN -0.095 nan 8.280 nan 0.000 0.453 112 A N 4.747 127.002 122.820 -0.942 0.000 2.589 112 A HA 0.709 5.029 4.320 0.001 0.000 0.296 112 A C -1.745 175.525 177.584 -0.524 0.000 1.062 112 A CA -0.019 51.598 52.037 -0.700 0.000 0.686 112 A CB 1.565 20.571 19.000 0.010 0.000 1.282 112 A HN 0.962 nan 8.150 nan 0.000 0.404 113 D N -0.569 119.686 120.400 -0.240 0.000 3.076 113 D HA 0.258 4.898 4.640 0.001 0.000 0.301 113 D C -0.532 175.858 176.300 0.150 0.000 1.260 113 D CA -0.210 53.806 54.000 0.028 0.000 1.027 113 D CB -0.070 40.793 40.800 0.106 0.000 1.370 113 D HN 0.235 nan 8.370 nan 0.000 0.602 114 D N -0.969 119.498 120.400 0.112 0.000 2.363 114 D HA 0.002 4.642 4.640 0.001 0.000 0.220 114 D C 0.996 177.324 176.300 0.048 0.000 0.994 114 D CA 1.060 55.101 54.000 0.067 0.000 0.890 114 D CB 0.391 41.208 40.800 0.027 0.000 0.906 114 D HN 0.402 nan 8.370 nan 0.000 0.530 115 S N -1.168 114.615 115.700 0.137 0.000 2.628 115 S HA 0.111 4.582 4.470 0.001 0.000 0.246 115 S C 0.689 175.504 174.600 0.357 0.000 1.062 115 S CA -0.402 57.881 58.200 0.138 0.000 1.028 115 S CB 0.798 64.062 63.200 0.107 0.000 0.985 115 S HN 0.105 nan 8.310 nan 0.000 0.551 116 S N 0.314 116.285 115.700 0.453 0.000 2.579 116 S HA 0.925 5.395 4.470 0.001 0.000 0.272 116 S C -0.900 173.785 174.600 0.142 0.000 1.141 116 S CA -0.375 58.065 58.200 0.399 0.000 0.843 116 S CB 1.591 64.986 63.200 0.325 0.000 1.122 116 S HN 1.316 nan 8.310 nan 0.000 0.468 117 A N 0.382 123.207 122.820 0.009 0.000 2.612 117 A HA 0.793 5.114 4.320 0.001 0.000 0.293 117 A C -2.046 175.583 177.584 0.074 0.000 1.075 117 A CA -0.688 51.246 52.037 -0.170 0.000 0.680 117 A CB 1.467 20.131 19.000 -0.560 0.000 1.279 117 A HN 1.534 nan 8.150 nan 0.000 0.411 118 L N 2.025 123.349 121.223 0.168 0.000 2.356 118 L HA 0.875 5.216 4.340 0.001 0.000 0.277 118 L C -0.680 176.279 176.870 0.147 0.000 0.996 118 L CA -0.438 54.524 54.840 0.204 0.000 0.822 118 L CB 1.254 43.471 42.059 0.263 0.000 1.256 118 L HN 0.819 nan 8.230 nan 0.000 0.413 119 I N 0.864 121.541 120.570 0.177 0.000 3.002 119 I HA 0.590 4.760 4.170 0.001 0.000 0.310 119 I C -1.324 174.968 176.117 0.292 0.000 1.087 119 I CA -0.678 60.727 61.300 0.175 0.000 1.017 119 I CB 2.164 40.202 38.000 0.064 0.000 1.226 119 I HN 0.717 nan 8.210 nan 0.000 0.443 120 H N 2.470 121.630 119.070 0.149 0.000 2.524 120 H HA 0.649 5.206 4.556 0.001 0.000 0.353 120 H C -1.572 173.786 175.328 0.051 0.000 1.136 120 H CA -0.111 55.922 56.048 -0.025 0.000 1.193 120 H CB 2.196 31.902 29.762 -0.093 0.000 1.558 120 H HN 0.935 nan 8.280 nan 0.000 0.515 121 T N 1.095 115.216 114.554 -0.722 0.000 2.903 121 T HA 0.428 4.779 4.350 0.001 0.000 0.299 121 T C -0.971 173.364 174.700 -0.609 0.000 1.093 121 T CA -0.843 61.032 62.100 -0.375 0.000 1.002 121 T CB 0.900 69.667 68.868 -0.169 0.000 1.127 121 T HN 0.607 nan 8.240 nan 0.000 0.488 122 c N 4.271 122.792 118.600 -0.132 0.000 2.442 122 c HA 0.721 5.291 4.570 0.001 0.000 0.335 122 c C -0.602 173.454 174.090 -0.056 0.000 1.134 122 c CA -0.791 55.473 56.329 -0.108 0.000 1.344 122 c CB -0.603 41.948 42.510 0.069 0.000 1.956 122 c HN 1.040 nan 8.230 nan 0.000 0.438 123 L N 7.101 128.217 121.223 -0.178 0.000 2.326 123 L HA 0.580 4.921 4.340 0.001 0.000 0.278 123 L C -0.273 176.373 176.870 -0.373 0.000 1.092 123 L CA 0.653 55.405 54.840 -0.146 0.000 0.810 123 L CB 0.458 42.414 42.059 -0.171 0.000 1.153 123 L HN 0.666 nan 8.230 nan 0.000 0.439 124 H N 5.293 124.245 119.070 -0.196 0.000 2.547 124 H HA 0.391 4.947 4.556 0.000 0.000 0.342 124 H C -0.957 174.354 175.328 -0.029 0.000 1.048 124 H CA -0.745 55.159 56.048 -0.240 0.000 1.204 124 H CB 1.758 31.131 29.762 -0.649 0.000 1.493 124 H HN 0.499 nan 8.280 nan 0.000 0.511 125 K N 2.699 123.163 120.400 0.107 0.000 2.716 125 K HA 0.334 4.654 4.320 0.001 0.000 0.249 125 K C 0.513 177.160 176.600 0.078 0.000 1.004 125 K CA 0.089 56.473 56.287 0.161 0.000 0.968 125 K CB 1.038 33.633 32.500 0.159 0.000 1.214 125 K HN 0.896 nan 8.250 nan 0.000 0.476 126 G N 3.975 112.818 108.800 0.071 0.000 2.634 126 G HA2 -0.435 3.525 3.960 0.001 0.000 0.309 126 G HA3 -0.435 3.525 3.960 0.001 0.000 0.309 126 G C 0.203 175.126 174.900 0.039 0.000 1.265 126 G CA 0.822 45.947 45.100 0.042 0.000 0.998 126 G HN 0.843 nan 8.290 nan 0.000 0.551 127 N N 0.997 119.710 118.700 0.021 0.000 2.276 127 N HA 0.195 4.935 4.740 0.001 0.000 0.212 127 N C 0.445 175.958 175.510 0.005 0.000 1.127 127 N CA 0.527 53.588 53.050 0.017 0.000 0.834 127 N CB 0.226 38.720 38.487 0.011 0.000 1.014 127 N HN 0.781 nan 8.380 nan 0.000 0.491 128 K N 0.209 120.607 120.400 -0.003 0.000 2.319 128 K HA 0.074 4.394 4.320 0.001 0.000 0.265 128 K C -0.768 175.814 176.600 -0.030 0.000 1.000 128 K CA -0.163 56.109 56.287 -0.025 0.000 0.943 128 K CB 0.452 32.926 32.500 -0.044 0.000 0.950 128 K HN 0.088 nan 8.250 nan 0.000 0.485 129 D N 2.740 123.115 120.400 -0.042 0.000 2.441 129 D HA 0.288 4.929 4.640 0.001 0.000 0.231 129 D C -1.255 175.000 176.300 -0.076 0.000 1.073 129 D CA -0.343 53.628 54.000 -0.048 0.000 0.850 129 D CB 0.357 41.139 40.800 -0.030 0.000 1.062 129 D HN 0.262 nan 8.370 nan 0.000 0.524 130 L N 2.468 123.623 121.223 -0.114 0.000 2.323 130 L HA 0.859 5.199 4.340 0.001 0.000 0.265 130 L C 0.940 177.724 176.870 -0.144 0.000 1.012 130 L CA -1.019 53.738 54.840 -0.139 0.000 0.820 130 L CB 2.265 44.215 42.059 -0.182 0.000 1.334 130 L HN 0.429 nan 8.230 nan 0.000 0.427 131 G N -0.471 108.253 108.800 -0.127 0.000 2.932 131 G HA2 0.461 4.422 3.960 0.001 0.000 0.283 131 G HA3 0.461 4.422 3.960 0.001 0.000 0.283 131 G C -1.454 173.363 174.900 -0.137 0.000 1.336 131 G CA -0.608 44.430 45.100 -0.104 0.000 1.056 131 G HN 0.587 nan 8.290 nan 0.000 0.522 132 D N -0.874 119.464 120.400 -0.103 0.000 2.455 132 D HA 0.354 4.995 4.640 0.001 0.000 0.241 132 D C -0.190 175.954 176.300 -0.259 0.000 1.138 132 D CA 0.569 54.454 54.000 -0.192 0.000 0.877 132 D CB 1.685 42.458 40.800 -0.045 0.000 1.187 132 D HN 0.112 nan 8.370 nan 0.000 0.451 133 V N 2.963 122.621 119.914 -0.427 0.000 2.483 133 V HA 0.267 4.388 4.120 0.001 0.000 0.297 133 V C -0.943 174.947 176.094 -0.339 0.000 1.027 133 V CA -0.824 61.316 62.300 -0.267 0.000 0.855 133 V CB 0.639 32.345 31.823 -0.196 0.000 0.995 133 V HN 0.446 nan 8.190 nan 0.000 0.424 134 Y N 2.505 122.783 120.300 -0.036 0.000 2.352 134 Y HA 0.780 5.330 4.550 0.000 0.000 0.326 134 Y C 0.482 176.486 175.900 0.173 0.000 1.166 134 Y CA -0.512 57.642 58.100 0.090 0.000 1.182 134 Y CB 1.900 40.459 38.460 0.165 0.000 1.216 134 Y HN 0.714 nan 8.280 nan 0.000 0.474 135 A N 1.952 125.015 122.820 0.405 0.000 2.398 135 A HA 0.694 5.014 4.320 0.001 0.000 0.301 135 A C -1.574 176.221 177.584 0.352 0.000 1.041 135 A CA -0.719 51.538 52.037 0.366 0.000 0.711 135 A CB 0.899 20.004 19.000 0.175 0.000 1.240 135 A HN 0.503 nan 8.150 nan 0.000 0.420 136 V N 3.627 123.769 119.914 0.379 0.000 2.461 136 V HA 0.376 4.497 4.120 0.001 0.000 0.275 136 V C -0.014 176.199 176.094 0.198 0.000 1.047 136 V CA 0.022 62.466 62.300 0.240 0.000 0.955 136 V CB 0.794 32.745 31.823 0.213 0.000 0.988 136 V HN 0.720 nan 8.190 nan 0.000 0.471 137 L N 4.817 126.117 121.223 0.129 0.000 2.330 137 L HA 0.686 5.026 4.340 0.001 0.000 0.271 137 L C -0.083 176.962 176.870 0.291 0.000 1.013 137 L CA -0.542 54.391 54.840 0.155 0.000 0.816 137 L CB 1.831 43.838 42.059 -0.087 0.000 1.287 137 L HN 0.583 nan 8.230 nan 0.000 0.435 138 N N 0.325 119.278 118.700 0.422 0.000 2.329 138 N HA 0.302 5.043 4.740 0.001 0.000 0.282 138 N C 0.094 175.849 175.510 0.407 0.000 1.198 138 N CA -0.626 52.682 53.050 0.429 0.000 0.790 138 N CB 2.570 41.210 38.487 0.255 0.000 1.579 138 N HN 0.505 nan 8.380 nan 0.000 0.475 139 R N 0.444 121.042 120.500 0.164 0.000 2.189 139 R HA 0.012 4.352 4.340 0.001 0.000 0.223 139 R C 0.245 176.624 176.300 0.132 0.000 1.092 139 R CA 0.663 56.715 56.100 -0.081 0.000 0.989 139 R CB -0.778 29.358 30.300 -0.273 0.000 0.876 139 R HN 0.480 nan 8.270 nan 0.000 0.457 140 N N 1.546 120.325 118.700 0.130 0.000 2.424 140 N HA 0.012 4.753 4.740 0.001 0.000 0.271 140 N C 0.743 176.234 175.510 -0.031 0.000 0.985 140 N CA -0.102 52.973 53.050 0.041 0.000 0.921 140 N CB 1.482 39.977 38.487 0.014 0.000 1.149 140 N HN 0.066 nan 8.380 nan 0.000 0.492 141 K N 2.054 122.232 120.400 -0.371 0.000 2.280 141 K HA -0.051 4.270 4.320 0.001 0.000 0.202 141 K C -0.274 176.236 176.600 -0.150 0.000 1.047 141 K CA 1.174 57.132 56.287 -0.547 0.000 0.942 141 K CB 0.292 32.153 32.500 -1.065 0.000 0.739 141 K HN 0.349 nan 8.250 nan 0.000 0.457 142 D N 1.027 121.374 120.400 -0.088 0.000 2.349 142 D HA 0.120 4.761 4.640 0.001 0.000 0.214 142 D C -0.082 176.230 176.300 0.020 0.000 1.063 142 D CA 0.114 54.104 54.000 -0.017 0.000 0.847 142 D CB 0.634 41.419 40.800 -0.024 0.000 0.933 142 D HN 0.348 nan 8.370 nan 0.000 0.513 143 A N 1.102 123.942 122.820 0.033 0.000 2.450 143 A HA 0.511 4.832 4.320 0.001 0.000 0.255 143 A C 0.593 178.217 177.584 0.067 0.000 1.096 143 A CA -0.307 51.760 52.037 0.049 0.000 0.778 143 A CB 0.383 19.420 19.000 0.062 0.000 1.031 143 A HN 0.148 nan 8.150 nan 0.000 0.494 144 A N 2.362 125.214 122.820 0.054 0.000 2.462 144 A HA 0.543 4.863 4.320 0.001 0.000 0.243 144 A C 0.925 178.529 177.584 0.033 0.000 1.076 144 A CA 0.208 52.282 52.037 0.061 0.000 0.773 144 A CB -0.139 18.890 19.000 0.048 0.000 1.010 144 A HN 2.175 nan 8.150 nan 0.000 0.493 145 A N 2.144 124.972 122.820 0.014 0.000 2.524 145 A HA 0.500 4.821 4.320 0.001 0.000 0.250 145 A C 0.953 178.442 177.584 -0.157 0.000 1.078 145 A CA 0.419 52.386 52.037 -0.116 0.000 0.761 145 A CB -0.473 18.301 19.000 -0.376 0.000 1.012 145 A HN 1.593 nan 8.150 nan 0.000 0.500 146 G N 0.749 109.478 108.800 -0.118 0.000 2.535 146 G HA2 0.384 4.344 3.960 0.001 0.000 0.303 146 G HA3 0.384 4.344 3.960 0.001 0.000 0.303 146 G C 0.235 175.035 174.900 -0.166 0.000 1.237 146 G CA -0.205 44.834 45.100 -0.102 0.000 0.986 146 G HN 0.615 nan 8.290 nan 0.000 0.494 147 D N -0.507 119.818 120.400 -0.125 0.000 2.144 147 D HA -0.074 4.567 4.640 0.001 0.000 0.199 147 D C 2.347 178.535 176.300 -0.186 0.000 0.984 147 D CA 0.925 54.837 54.000 -0.146 0.000 0.834 147 D CB 0.156 40.899 40.800 -0.094 0.000 0.955 147 D HN 0.405 nan 8.370 nan 0.000 0.465 148 K N 0.337 120.643 120.400 -0.156 0.000 2.002 148 K HA -0.087 4.234 4.320 0.001 0.000 0.209 148 K C 2.121 178.399 176.600 -0.537 0.000 1.048 148 K CA 0.661 56.804 56.287 -0.239 0.000 0.930 148 K CB -0.324 32.152 32.500 -0.041 0.000 0.714 148 K HN -0.024 nan 8.250 nan 0.000 0.438 149 V N 1.772 121.430 119.914 -0.427 0.000 2.548 149 V HA -0.186 3.935 4.120 0.001 0.000 0.249 149 V C 1.801 177.610 176.094 -0.474 0.000 1.055 149 V CA 1.606 63.604 62.300 -0.504 0.000 1.065 149 V CB -0.176 31.596 31.823 -0.084 0.000 0.681 149 V HN 0.254 nan 8.190 nan 0.000 0.462 150 K N -0.260 119.855 120.400 -0.475 0.000 2.097 150 K HA -0.115 4.205 4.320 0.001 0.000 0.206 150 K C 2.328 178.725 176.600 -0.339 0.000 1.049 150 K CA 1.642 57.615 56.287 -0.523 0.000 0.933 150 K CB -0.277 31.907 32.500 -0.525 0.000 0.717 150 K HN 0.428 nan 8.250 nan 0.000 0.442 151 S N 0.933 116.456 115.700 -0.295 0.000 2.382 151 S HA -0.145 4.325 4.470 0.001 0.000 0.228 151 S C 2.095 176.559 174.600 -0.227 0.000 1.027 151 S CA 1.223 59.290 58.200 -0.222 0.000 0.991 151 S CB -0.178 62.907 63.200 -0.192 0.000 0.823 151 S HN 0.431 nan 8.310 nan 0.000 0.469 152 A N 1.062 123.680 122.820 -0.336 0.000 1.933 152 A HA -0.039 4.281 4.320 0.001 0.000 0.218 152 A C 2.308 179.798 177.584 -0.156 0.000 1.175 152 A CA 1.361 53.237 52.037 -0.268 0.000 0.628 152 A CB -0.832 17.905 19.000 -0.439 0.000 0.814 152 A HN 0.342 nan 8.150 nan 0.000 0.444 153 V N -0.277 119.521 119.914 -0.193 0.000 2.295 153 V HA -0.246 3.875 4.120 0.001 0.000 0.246 153 V C 2.798 178.842 176.094 -0.083 0.000 1.049 153 V CA 2.363 64.581 62.300 -0.136 0.000 1.024 153 V CB -0.918 30.766 31.823 -0.231 0.000 0.648 153 V HN 0.563 nan 8.190 nan 0.000 0.447 154 S N 0.115 115.757 115.700 -0.096 0.000 2.365 154 S HA -0.240 4.230 4.470 0.001 0.000 0.225 154 S C 2.135 176.707 174.600 -0.048 0.000 1.039 154 S CA 1.626 59.790 58.200 -0.060 0.000 1.033 154 S CB -0.527 62.630 63.200 -0.072 0.000 0.887 154 S HN 0.676 nan 8.310 nan 0.000 0.447 155 A N 0.746 123.530 122.820 -0.060 0.000 2.067 155 A HA 0.286 4.607 4.320 0.001 0.000 0.219 155 A C 2.029 179.600 177.584 -0.021 0.000 1.158 155 A CA 1.312 53.327 52.037 -0.038 0.000 0.661 155 A CB -0.567 18.408 19.000 -0.041 0.000 0.801 155 A HN 0.498 nan 8.150 nan 0.000 0.452 156 A N -1.441 121.363 122.820 -0.026 0.000 2.238 156 A HA 0.350 4.670 4.320 0.001 0.000 0.208 156 A C 1.044 178.611 177.584 -0.028 0.000 1.177 156 A CA 1.071 53.097 52.037 -0.018 0.000 0.804 156 A CB -0.872 18.109 19.000 -0.032 0.000 0.823 156 A HN 0.825 nan 8.150 nan 0.000 0.482 157 T N -0.683 113.857 114.554 -0.023 0.000 4.131 157 T HA -0.151 4.199 4.350 0.001 0.000 0.347 157 T C -0.123 174.566 174.700 -0.019 0.000 0.755 157 T CA 1.183 63.275 62.100 -0.014 0.000 1.936 157 T CB -2.217 66.649 68.868 -0.003 0.000 1.861 157 T HN 0.434 nan 8.240 nan 0.000 0.863 158 L N 0.014 121.224 121.223 -0.022 0.000 2.323 158 L HA 0.659 4.999 4.340 0.001 0.000 0.265 158 L C 0.209 177.118 176.870 0.066 0.000 1.012 158 L CA -1.139 53.708 54.840 0.012 0.000 0.820 158 L CB 1.467 43.527 42.059 0.002 0.000 1.334 158 L HN -0.025 nan 8.230 nan 0.000 0.427 159 E N 0.953 121.220 120.200 0.112 0.000 2.113 159 E HA 0.114 4.464 4.350 0.001 0.000 0.273 159 E C 0.165 176.890 176.600 0.208 0.000 0.924 159 E CA -0.356 56.113 56.400 0.116 0.000 0.764 159 E CB 1.484 31.223 29.700 0.066 0.000 1.104 159 E HN 0.424 nan 8.360 nan 0.000 0.406 160 F N 3.348 123.286 119.950 -0.019 0.000 2.250 160 F HA -0.242 4.285 4.527 0.000 0.000 0.301 160 F C 2.132 177.955 175.800 0.039 0.000 1.077 160 F CA 1.786 59.712 58.000 -0.122 0.000 1.348 160 F CB -0.007 38.833 39.000 -0.267 0.000 1.040 160 F HN 0.409 nan 8.300 nan 0.000 0.509 161 S N -0.372 115.305 115.700 -0.038 0.000 2.440 161 S HA -0.204 4.266 4.470 0.001 0.000 0.238 161 S C 1.835 176.367 174.600 -0.114 0.000 1.010 161 S CA 1.016 59.154 58.200 -0.104 0.000 0.972 161 S CB -0.527 62.660 63.200 -0.020 0.000 0.774 161 S HN 0.363 nan 8.310 nan 0.000 0.501 162 K N 0.341 120.722 120.400 -0.032 0.000 2.365 162 K HA 0.239 4.560 4.320 0.001 0.000 0.197 162 K C -0.077 176.450 176.600 -0.122 0.000 1.042 162 K CA -0.035 56.218 56.287 -0.058 0.000 0.987 162 K CB -0.411 32.069 32.500 -0.034 0.000 0.779 162 K HN 0.424 nan 8.250 nan 0.000 0.484 163 F N 1.613 121.325 119.950 -0.397 0.000 2.518 163 F HA 0.053 4.580 4.527 0.001 0.000 0.359 163 F C 1.101 176.613 175.800 -0.481 0.000 1.118 163 F CA -0.546 57.187 58.000 -0.445 0.000 1.287 163 F CB 0.283 38.989 39.000 -0.491 0.000 1.132 163 F HN -0.188 nan 8.300 nan 0.000 0.587 164 I N 2.258 122.568 120.570 -0.434 0.000 2.331 164 I HA 0.114 4.284 4.170 0.001 0.000 0.292 164 I C 0.359 176.369 176.117 -0.178 0.000 0.998 164 I CA -0.334 60.733 61.300 -0.387 0.000 1.267 164 I CB 1.013 38.652 38.000 -0.601 0.000 1.386 164 I HN 0.441 nan 8.210 nan 0.000 0.476 165 S N 3.593 119.269 115.700 -0.040 0.000 2.580 165 S HA 0.207 4.678 4.470 0.001 0.000 0.274 165 S C 1.234 175.923 174.600 0.148 0.000 1.329 165 S CA -0.158 58.088 58.200 0.077 0.000 1.036 165 S CB 0.643 63.879 63.200 0.059 0.000 0.919 165 S HN 0.777 nan 8.310 nan 0.000 0.515 166 T N 1.076 115.749 114.554 0.198 0.000 3.086 166 T HA 0.124 4.475 4.350 0.001 0.000 0.250 166 T C 1.359 176.144 174.700 0.142 0.000 1.074 166 T CA 0.200 62.418 62.100 0.196 0.000 0.988 166 T CB -0.195 68.816 68.868 0.238 0.000 0.988 166 T HN 0.789 nan 8.240 nan 0.000 0.530 167 K N 1.264 121.735 120.400 0.118 0.000 2.288 167 K HA 0.013 4.333 4.320 0.001 0.000 0.201 167 K C 1.096 177.733 176.600 0.063 0.000 1.048 167 K CA 0.851 57.192 56.287 0.091 0.000 0.956 167 K CB 0.035 32.583 32.500 0.081 0.000 0.746 167 K HN 0.214 nan 8.250 nan 0.000 0.461 168 E N 1.270 121.504 120.200 0.056 0.000 2.394 168 E HA 0.055 4.406 4.350 0.001 0.000 0.191 168 E C -0.236 176.382 176.600 0.031 0.000 1.044 168 E CA 0.072 56.494 56.400 0.037 0.000 0.939 168 E CB 0.207 29.925 29.700 0.030 0.000 1.089 168 E HN 0.520 nan 8.360 nan 0.000 0.456 169 N N 1.411 120.134 118.700 0.038 0.000 2.230 169 N HA 0.006 4.747 4.740 0.001 0.000 0.202 169 N C -0.228 175.292 175.510 0.017 0.000 1.119 169 N CA -0.218 52.847 53.050 0.025 0.000 0.851 169 N CB 0.267 38.772 38.487 0.030 0.000 0.990 169 N HN -0.050 nan 8.380 nan 0.000 0.497 170 N N -0.077 118.628 118.700 0.008 0.000 2.708 170 N HA -0.170 4.571 4.740 0.001 0.000 0.251 170 N C -0.936 174.538 175.510 -0.059 0.000 1.123 170 N CA 0.578 53.619 53.050 -0.014 0.000 0.739 170 N CB -2.134 36.348 38.487 -0.008 0.000 1.113 170 N HN 0.314 nan 8.380 nan 0.000 0.561 171 c N 0.989 119.537 118.600 -0.087 0.000 2.632 171 c HA 0.608 5.179 4.570 0.001 0.000 0.415 171 c C 1.294 175.100 174.090 -0.474 0.000 1.332 171 c CA -0.566 55.599 56.329 -0.273 0.000 1.874 171 c CB -0.030 42.300 42.510 -0.300 0.000 2.596 171 c HN 0.488 nan 8.230 nan 0.000 0.590 172 A N 3.599 126.096 122.820 -0.538 0.000 2.343 172 A HA 0.804 5.125 4.320 0.001 0.000 0.316 172 A C -1.236 176.050 177.584 -0.497 0.000 1.104 172 A CA -0.384 51.411 52.037 -0.403 0.000 0.768 172 A CB 0.566 19.431 19.000 -0.224 0.000 1.213 172 A HN 0.818 nan 8.150 nan 0.000 0.456 173 Y N 0.297 120.537 120.300 -0.101 0.000 2.509 173 Y HA 0.478 5.028 4.550 0.001 0.000 0.341 173 Y C 0.070 175.869 175.900 -0.169 0.000 1.038 173 Y CA -0.811 57.187 58.100 -0.170 0.000 1.089 173 Y CB 1.706 40.199 38.460 0.055 0.000 1.241 173 Y HN 0.624 nan 8.280 nan 0.000 0.468 174 D N 1.137 121.476 120.400 -0.103 0.000 2.499 174 D HA 0.181 4.821 4.640 0.001 0.000 0.225 174 D C 0.046 176.342 176.300 -0.008 0.000 1.124 174 D CA 0.035 54.007 54.000 -0.046 0.000 0.938 174 D CB -0.152 40.616 40.800 -0.053 0.000 1.014 174 D HN 0.675 nan 8.370 nan 0.000 0.517 175 N N 1.645 120.360 118.700 0.026 0.000 2.149 175 N HA -0.151 4.590 4.740 0.001 0.000 0.188 175 N C 0.856 176.353 175.510 -0.021 0.000 1.019 175 N CA 0.852 53.904 53.050 0.004 0.000 0.857 175 N CB 0.316 38.815 38.487 0.021 0.000 0.997 175 N HN 0.421 nan 8.380 nan 0.000 0.426 176 D N 0.191 120.578 120.400 -0.021 0.000 2.117 176 D HA -0.133 4.507 4.640 0.001 0.000 0.198 176 D C 1.984 178.259 176.300 -0.041 0.000 0.982 176 D CA 0.818 54.800 54.000 -0.030 0.000 0.828 176 D CB -0.427 40.356 40.800 -0.029 0.000 0.967 176 D HN 0.117 nan 8.370 nan 0.000 0.464 177 S N 0.517 116.184 115.700 -0.054 0.000 2.353 177 S HA -0.136 4.334 4.470 0.001 0.000 0.222 177 S C 2.253 176.822 174.600 -0.053 0.000 1.035 177 S CA 0.768 58.906 58.200 -0.104 0.000 1.025 177 S CB -0.398 62.679 63.200 -0.205 0.000 0.902 177 S HN 0.173 nan 8.310 nan 0.000 0.440 178 L N 0.766 122.001 121.223 0.019 0.000 2.042 178 L HA -0.151 4.189 4.340 0.001 0.000 0.210 178 L C 2.788 179.669 176.870 0.019 0.000 1.076 178 L CA 1.714 56.590 54.840 0.060 0.000 0.749 178 L CB -0.457 41.629 42.059 0.045 0.000 0.893 178 L HN 0.333 nan 8.230 nan 0.000 0.432 179 K N -0.306 120.085 120.400 -0.015 0.000 2.057 179 K HA -0.137 4.183 4.320 0.001 0.000 0.206 179 K C 2.330 178.927 176.600 -0.006 0.000 1.050 179 K CA 1.698 57.974 56.287 -0.019 0.000 0.935 179 K CB -0.153 32.326 32.500 -0.036 0.000 0.715 179 K HN 0.380 nan 8.250 nan 0.000 0.439 180 S N 1.217 116.908 115.700 -0.015 0.000 2.406 180 S HA -0.058 4.413 4.470 0.001 0.000 0.228 180 S C 1.988 176.587 174.600 -0.001 0.000 1.020 180 S CA 0.648 58.840 58.200 -0.014 0.000 0.965 180 S CB -0.480 62.703 63.200 -0.028 0.000 0.798 180 S HN 0.178 nan 8.310 nan 0.000 0.488 181 L N 0.827 122.051 121.223 0.002 0.000 2.265 181 L HA 0.003 4.344 4.340 0.001 0.000 0.215 181 L C 2.356 179.262 176.870 0.059 0.000 1.117 181 L CA 0.769 55.626 54.840 0.030 0.000 0.782 181 L CB -0.629 41.461 42.059 0.052 0.000 0.914 181 L HN 0.344 nan 8.230 nan 0.000 0.441 182 L N -0.309 120.949 121.223 0.058 0.000 2.187 182 L HA -0.213 4.128 4.340 0.001 0.000 0.213 182 L C 2.611 179.516 176.870 0.058 0.000 1.100 182 L CA 1.855 56.737 54.840 0.071 0.000 0.765 182 L CB -0.828 41.269 42.059 0.063 0.000 0.904 182 L HN 0.473 nan 8.230 nan 0.000 0.437 183 T N -4.013 110.565 114.554 0.040 0.000 3.113 183 T HA 0.042 4.393 4.350 0.001 0.000 0.256 183 T C 0.973 175.694 174.700 0.036 0.000 1.131 183 T CA 0.011 62.131 62.100 0.033 0.000 1.074 183 T CB 0.167 69.047 68.868 0.021 0.000 0.944 183 T HN -0.024 nan 8.240 nan 0.000 0.516 184 K N 0.000 120.427 120.400 0.044 0.000 2.780 184 K HA 0.000 4.321 4.320 0.001 0.000 0.191 184 K CA 0.000 56.314 56.287 0.044 0.000 0.838 184 K CB 0.000 32.524 32.500 0.041 0.000 1.064 184 K HN 0.000 nan 8.250 nan 0.000 0.543