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 2go4_1_A DATA FIRST_RESID 2 DATA SEQUENCE GLEKTVKEKL SFEGVGIHTG EYSKLIIHPE KEGTGIRFFK NGVYIPARHE DATA SEQUENCE FVVHTNHSTD LGXXXXXFKG QRIKTVEHIL SVLHLLEITN VTIEVIGNEI DATA SEQUENCE PILDGSGWEF YEAIRKNXIL NQNREIDYFV VEEPIIVEDE GRLIKAEPSD DATA SEQUENCE TLEVTYEGEF KNXXXFLGRQ KFTFXXXVEG NEEEIVLART FAFDWEIEHI DATA SEQUENCE KKVGLGKGGS LKNTLVLGKD KVYNPEGLRY ENEPVRHKVF DLIGDLYLLG DATA SEQUENCE SPVKGKFYSF RGGHSLNVKL VKELAKKQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 2 G C 0.000 174.990 174.900 0.151 0.000 0.946 2 G CA 0.000 45.249 45.100 0.248 0.000 0.502 3 L N 0.959 122.236 121.223 0.090 0.000 2.379 3 L HA 0.462 4.802 4.340 -0.001 0.000 0.269 3 L C 0.807 177.690 176.870 0.021 0.000 1.084 3 L CA -0.936 53.933 54.840 0.048 0.000 0.802 3 L CB 1.263 43.347 42.059 0.041 0.000 1.175 3 L HN 0.525 nan 8.230 nan 0.000 0.448 4 E N 1.643 121.844 120.200 0.000 0.000 2.404 4 E HA 0.195 4.545 4.350 -0.001 0.000 0.261 4 E C -0.884 175.720 176.600 0.006 0.000 1.074 4 E CA 0.082 56.476 56.400 -0.010 0.000 0.917 4 E CB 0.844 30.535 29.700 -0.015 0.000 0.965 4 E HN 0.413 nan 8.360 nan 0.000 0.433 5 K N 0.549 120.955 120.400 0.010 0.000 2.480 5 K HA 0.526 4.846 4.320 -0.001 0.000 0.258 5 K C -0.431 176.174 176.600 0.007 0.000 0.990 5 K CA -0.677 55.618 56.287 0.013 0.000 0.857 5 K CB 2.361 34.874 32.500 0.021 0.000 1.384 5 K HN 0.373 nan 8.250 nan 0.000 0.446 6 T N -0.603 113.953 114.554 0.003 0.000 2.618 6 T HA 0.523 4.873 4.350 -0.001 0.000 0.293 6 T C -1.527 173.171 174.700 -0.003 0.000 1.093 6 T CA -0.627 61.471 62.100 -0.002 0.000 1.061 6 T CB 1.309 70.174 68.868 -0.005 0.000 1.498 6 T HN 0.396 nan 8.240 nan 0.000 0.494 7 V N 1.365 121.276 119.914 -0.005 0.000 2.612 7 V HA 0.629 4.749 4.120 -0.001 0.000 0.301 7 V C 1.198 177.289 176.094 -0.005 0.000 1.046 7 V CA -0.608 61.688 62.300 -0.006 0.000 0.946 7 V CB 1.398 33.216 31.823 -0.007 0.000 1.003 7 V HN 0.914 nan 8.190 nan 0.000 0.459 8 K N 1.441 121.836 120.400 -0.007 0.000 2.097 8 K HA -0.018 4.302 4.320 -0.001 0.000 0.206 8 K C 0.395 176.991 176.600 -0.006 0.000 1.049 8 K CA 1.904 58.187 56.287 -0.007 0.000 0.933 8 K CB 0.127 32.621 32.500 -0.010 0.000 0.717 8 K HN 0.987 nan 8.250 nan 0.000 0.442 9 E N 0.162 120.356 120.200 -0.011 0.000 2.430 9 E HA 0.170 4.520 4.350 -0.001 0.000 0.279 9 E C -1.518 175.066 176.600 -0.026 0.000 1.003 9 E CA -1.214 55.180 56.400 -0.011 0.000 0.801 9 E CB 0.865 30.554 29.700 -0.018 0.000 1.313 9 E HN -0.051 nan 8.360 nan 0.000 0.459 10 K N 1.624 122.009 120.400 -0.026 0.000 2.451 10 K HA 0.221 4.540 4.320 -0.001 0.000 0.280 10 K C -0.729 175.790 176.600 -0.136 0.000 1.020 10 K CA -0.086 56.142 56.287 -0.099 0.000 1.008 10 K CB 0.370 32.811 32.500 -0.099 0.000 0.917 10 K HN 0.419 nan 8.250 nan 0.000 0.478 11 L N 2.234 123.358 121.223 -0.165 0.000 2.334 11 L HA 0.345 4.685 4.340 -0.001 0.000 0.276 11 L C -0.383 176.288 176.870 -0.333 0.000 1.014 11 L CA -0.936 53.766 54.840 -0.230 0.000 0.815 11 L CB 2.158 44.153 42.059 -0.106 0.000 1.268 11 L HN 0.719 nan 8.230 nan 0.000 0.428 12 S N 1.687 117.067 115.700 -0.533 0.000 2.482 12 S HA 0.777 5.247 4.470 -0.001 0.000 0.303 12 S C -1.052 173.106 174.600 -0.737 0.000 1.091 12 S CA -0.411 57.530 58.200 -0.433 0.000 1.057 12 S CB 1.097 64.164 63.200 -0.222 0.000 1.031 12 S HN 0.289 nan 8.310 nan 0.000 0.485 13 F N 1.701 121.690 119.950 0.065 0.000 2.574 13 F HA 0.483 5.009 4.527 -0.000 0.000 0.313 13 F C 0.123 175.962 175.800 0.066 0.000 1.130 13 F CA -0.732 57.341 58.000 0.121 0.000 0.936 13 F CB 1.865 41.045 39.000 0.301 0.000 1.219 13 F HN 0.597 nan 8.300 nan 0.000 0.445 14 E N 1.478 121.798 120.200 0.199 0.000 2.429 14 E HA 0.929 5.279 4.350 -0.001 0.000 0.276 14 E C -0.663 175.962 176.600 0.041 0.000 0.953 14 E CA -1.352 55.069 56.400 0.035 0.000 0.787 14 E CB 2.924 32.685 29.700 0.102 0.000 1.307 14 E HN 0.888 nan 8.360 nan 0.000 0.458 15 G N -0.134 108.579 108.800 -0.145 0.000 2.359 15 G HA2 0.248 4.208 3.960 -0.001 0.000 0.293 15 G HA3 0.248 4.208 3.960 -0.001 0.000 0.293 15 G C -1.567 173.288 174.900 -0.075 0.000 1.300 15 G CA -0.384 44.726 45.100 0.017 0.000 0.888 15 G HN 0.645 nan 8.290 nan 0.000 0.541 16 V N 0.247 120.181 119.914 0.033 0.000 2.732 16 V HA 0.673 4.792 4.120 -0.001 0.000 0.297 16 V C 1.194 177.269 176.094 -0.031 0.000 1.060 16 V CA 0.707 63.018 62.300 0.017 0.000 1.038 16 V CB 1.291 33.141 31.823 0.046 0.000 1.003 16 V HN 1.722 nan 8.190 nan 0.000 0.481 17 G N 4.390 113.166 108.800 -0.040 0.000 2.372 17 G HA2 0.347 4.307 3.960 -0.001 0.000 0.283 17 G HA3 0.347 4.307 3.960 -0.001 0.000 0.283 17 G C 0.635 175.487 174.900 -0.079 0.000 1.177 17 G CA -0.277 44.789 45.100 -0.057 0.000 0.842 17 G HN 0.942 nan 8.290 nan 0.000 0.503 18 I N 1.020 121.500 120.570 -0.149 0.000 2.454 18 I HA -0.164 4.006 4.170 -0.001 0.000 0.254 18 I C 1.822 177.787 176.117 -0.253 0.000 1.156 18 I CA 1.081 62.240 61.300 -0.234 0.000 1.433 18 I CB 0.214 38.003 38.000 -0.350 0.000 1.082 18 I HN 0.560 nan 8.210 nan 0.000 0.432 19 H N -0.799 118.230 119.070 -0.068 0.000 2.439 19 H HA 0.050 4.606 4.556 -0.001 0.000 0.299 19 H C 2.342 177.624 175.328 -0.076 0.000 1.033 19 H CA 1.778 57.778 56.048 -0.079 0.000 1.348 19 H CB -0.444 29.268 29.762 -0.082 0.000 1.449 19 H HN 0.389 nan 8.280 nan 0.000 0.544 20 T N -2.271 112.316 114.554 0.054 0.000 3.023 20 T HA 0.101 4.451 4.350 -0.001 0.000 0.266 20 T C 1.914 176.614 174.700 0.001 0.000 1.093 20 T CA 1.196 63.302 62.100 0.009 0.000 1.129 20 T CB -0.224 68.640 68.868 -0.007 0.000 0.899 20 T HN 0.494 nan 8.240 nan 0.000 0.491 21 G N 1.233 110.032 108.800 -0.003 0.000 2.220 21 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.269 21 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.269 21 G C -0.125 174.786 174.900 0.020 0.000 0.977 21 G CA 0.427 45.526 45.100 -0.000 0.000 0.634 21 G HN 0.699 nan 8.290 nan 0.000 0.539 22 E N -0.724 119.489 120.200 0.021 0.000 2.319 22 E HA 0.523 4.872 4.350 -0.001 0.000 0.268 22 E C -0.198 176.448 176.600 0.077 0.000 1.050 22 E CA -0.934 55.497 56.400 0.051 0.000 0.878 22 E CB 0.936 30.655 29.700 0.033 0.000 1.066 22 E HN 0.368 nan 8.360 nan 0.000 0.406 23 Y N 1.613 121.915 120.300 0.003 0.000 2.304 23 Y HA 0.272 4.822 4.550 -0.000 0.000 0.328 23 Y C -0.467 175.445 175.900 0.021 0.000 1.123 23 Y CA -0.185 57.923 58.100 0.013 0.000 1.218 23 Y CB 0.683 39.150 38.460 0.012 0.000 1.207 23 Y HN 0.528 nan 8.280 nan 0.000 0.495 24 S N 5.141 120.369 115.700 -0.786 0.000 2.651 24 S HA 0.648 5.117 4.470 -0.001 0.000 0.279 24 S C -1.525 172.687 174.600 -0.648 0.000 1.148 24 S CA -1.299 56.574 58.200 -0.545 0.000 0.837 24 S CB 2.268 65.341 63.200 -0.211 0.000 1.138 24 S HN 0.751 nan 8.310 nan 0.000 0.478 25 K N 0.489 120.728 120.400 -0.269 0.000 2.498 25 K HA 0.636 4.956 4.320 -0.001 0.000 0.254 25 K C -1.902 174.707 176.600 0.015 0.000 0.933 25 K CA -0.761 55.460 56.287 -0.109 0.000 0.806 25 K CB 1.510 33.994 32.500 -0.027 0.000 1.301 25 K HN 0.737 nan 8.250 nan 0.000 0.432 26 L N 4.735 126.013 121.223 0.091 0.000 2.334 26 L HA 0.556 4.895 4.340 -0.001 0.000 0.276 26 L C -0.964 175.953 176.870 0.079 0.000 1.014 26 L CA -1.219 53.695 54.840 0.123 0.000 0.815 26 L CB 1.620 43.806 42.059 0.211 0.000 1.268 26 L HN 0.595 nan 8.230 nan 0.000 0.428 27 I N 4.099 124.669 120.570 0.000 0.000 2.476 27 I HA 0.325 4.495 4.170 -0.001 0.000 0.281 27 I C -0.156 175.793 176.117 -0.280 0.000 1.040 27 I CA 0.015 61.212 61.300 -0.172 0.000 1.094 27 I CB 1.561 39.425 38.000 -0.228 0.000 1.219 27 I HN 0.323 nan 8.210 nan 0.000 0.450 28 I N 5.651 126.091 120.570 -0.217 0.000 2.322 28 I HA 0.202 4.372 4.170 -0.001 0.000 0.292 28 I C -0.074 175.885 176.117 -0.263 0.000 1.060 28 I CA -0.270 60.927 61.300 -0.172 0.000 1.309 28 I CB 0.057 38.032 38.000 -0.042 0.000 1.415 28 I HN 0.430 nan 8.210 nan 0.000 0.492 29 H N 6.919 125.963 119.070 -0.044 0.000 2.458 29 H HA 0.363 4.919 4.556 -0.001 0.000 0.330 29 H C -2.317 172.983 175.328 -0.047 0.000 1.111 29 H CA -2.267 53.752 56.048 -0.048 0.000 1.245 29 H CB 1.629 31.353 29.762 -0.063 0.000 1.456 29 H HN 0.247 nan 8.280 nan 0.000 0.488 30 P HA 0.060 nan 4.420 nan 0.000 0.271 30 P C -0.048 177.266 177.300 0.023 0.000 1.216 30 P CA 0.154 63.276 63.100 0.036 0.000 0.776 30 P CB 1.129 32.845 31.700 0.027 0.000 0.881 31 E N 1.418 121.619 120.200 0.001 0.000 2.416 31 E HA 0.266 4.616 4.350 -0.001 0.000 0.273 31 E C -0.320 176.270 176.600 -0.017 0.000 0.935 31 E CA -0.850 55.543 56.400 -0.012 0.000 0.784 31 E CB 1.861 31.550 29.700 -0.017 0.000 1.301 31 E HN 0.406 nan 8.360 nan 0.000 0.454 32 K N 0.211 120.597 120.400 -0.023 0.000 2.127 32 K HA 0.396 4.716 4.320 -0.001 0.000 0.240 32 K C -0.231 176.355 176.600 -0.023 0.000 1.024 32 K CA -0.599 55.675 56.287 -0.022 0.000 0.918 32 K CB 0.496 32.982 32.500 -0.024 0.000 1.108 32 K HN 0.071 nan 8.250 nan 0.000 0.485 33 E N -0.275 119.914 120.200 -0.018 0.000 2.467 33 E HA 0.074 4.424 4.350 -0.001 0.000 0.264 33 E C 0.896 177.483 176.600 -0.022 0.000 1.020 33 E CA 1.803 58.193 56.400 -0.017 0.000 0.945 33 E CB 0.030 29.723 29.700 -0.012 0.000 0.942 33 E HN 0.838 nan 8.360 nan 0.000 0.449 34 G N 2.041 110.827 108.800 -0.023 0.000 2.196 34 G HA2 -0.388 3.571 3.960 -0.001 0.000 0.268 34 G HA3 -0.388 3.571 3.960 -0.001 0.000 0.268 34 G C 1.214 176.092 174.900 -0.036 0.000 0.975 34 G CA 0.950 46.035 45.100 -0.025 0.000 0.648 34 G HN 0.551 nan 8.290 nan 0.000 0.538 35 T N 0.176 114.705 114.554 -0.042 0.000 2.812 35 T HA 0.379 4.728 4.350 -0.001 0.000 0.264 35 T C 1.935 176.596 174.700 -0.066 0.000 1.042 35 T CA 2.162 64.230 62.100 -0.054 0.000 1.140 35 T CB -0.421 68.417 68.868 -0.050 0.000 0.870 35 T HN 2.213 nan 8.240 nan 0.000 0.445 36 G N 0.981 109.739 108.800 -0.070 0.000 2.698 36 G HA2 -0.114 3.845 3.960 -0.001 0.000 0.225 36 G HA3 -0.114 3.845 3.960 -0.001 0.000 0.225 36 G C -0.921 173.894 174.900 -0.141 0.000 1.345 36 G CA -0.782 44.256 45.100 -0.102 0.000 0.871 36 G HN 0.300 nan 8.290 nan 0.000 0.540 37 I N 2.111 122.547 120.570 -0.223 0.000 2.354 37 I HA 0.619 4.789 4.170 -0.001 0.000 0.292 37 I C 0.626 176.571 176.117 -0.287 0.000 0.989 37 I CA -0.418 60.705 61.300 -0.295 0.000 1.188 37 I CB 1.248 38.979 38.000 -0.450 0.000 1.342 37 I HN 0.919 nan 8.210 nan 0.000 0.457 38 R N 5.568 125.902 120.500 -0.277 0.000 2.668 38 R HA 0.519 4.858 4.340 -0.001 0.000 0.272 38 R C -2.052 174.098 176.300 -0.249 0.000 1.019 38 R CA -0.558 55.429 56.100 -0.187 0.000 0.894 38 R CB 1.218 31.519 30.300 0.002 0.000 1.228 38 R HN 0.158 nan 8.270 nan 0.000 0.460 39 F N 1.364 121.274 119.950 -0.068 0.000 2.378 39 F HA 0.592 5.119 4.527 -0.001 0.000 0.325 39 F C -0.049 175.721 175.800 -0.051 0.000 1.097 39 F CA -0.664 57.303 58.000 -0.056 0.000 1.079 39 F CB 1.159 40.102 39.000 -0.094 0.000 1.240 39 F HN 0.464 nan 8.300 nan 0.000 0.519 40 F N 2.932 122.856 119.950 -0.042 0.000 2.536 40 F HA 0.514 5.041 4.527 -0.001 0.000 0.322 40 F C -0.955 174.773 175.800 -0.119 0.000 1.144 40 F CA -0.736 57.107 58.000 -0.261 0.000 0.924 40 F CB 1.139 39.864 39.000 -0.458 0.000 1.181 40 F HN 0.374 nan 8.300 nan 0.000 0.438 41 K N 4.986 124.877 120.400 -0.849 0.000 2.535 41 K HA 0.284 4.604 4.320 -0.001 0.000 0.251 41 K C -0.791 175.409 176.600 -0.666 0.000 0.942 41 K CA -0.627 55.324 56.287 -0.560 0.000 0.798 41 K CB 1.208 33.554 32.500 -0.257 0.000 1.267 41 K HN 0.739 nan 8.250 nan 0.000 0.434 42 N N 2.634 121.060 118.700 -0.457 0.000 2.689 42 N HA -0.239 4.500 4.740 -0.001 0.000 0.263 42 N C 0.618 175.920 175.510 -0.346 0.000 0.987 42 N CA 1.723 54.599 53.050 -0.291 0.000 0.782 42 N CB -1.083 37.301 38.487 -0.171 0.000 0.903 42 N HN 1.095 nan 8.380 nan 0.000 0.547 43 G N -2.788 105.703 108.800 -0.514 0.000 2.257 43 G HA2 -0.361 3.599 3.960 -0.001 0.000 0.267 43 G HA3 -0.361 3.599 3.960 -0.001 0.000 0.267 43 G C 0.163 174.940 174.900 -0.204 0.000 0.984 43 G CA 0.603 45.591 45.100 -0.186 0.000 0.626 43 G HN 0.510 nan 8.290 nan 0.000 0.540 44 V N 0.400 120.043 119.914 -0.451 0.000 2.532 44 V HA 0.642 4.762 4.120 -0.001 0.000 0.295 44 V C -0.185 175.816 176.094 -0.155 0.000 1.041 44 V CA -1.035 61.186 62.300 -0.132 0.000 0.926 44 V CB 1.536 33.318 31.823 -0.068 0.000 0.992 44 V HN 0.196 nan 8.190 nan 0.000 0.457 45 Y N 3.936 124.302 120.300 0.110 0.000 2.335 45 Y HA 0.588 5.138 4.550 -0.001 0.000 0.339 45 Y C 0.220 176.123 175.900 0.006 0.000 0.987 45 Y CA -0.503 57.675 58.100 0.130 0.000 1.140 45 Y CB 1.266 39.809 38.460 0.139 0.000 1.173 45 Y HN 0.418 nan 8.280 nan 0.000 0.486 46 I N 6.848 127.444 120.570 0.043 0.000 2.354 46 I HA 0.331 4.501 4.170 -0.001 0.000 0.286 46 I C -2.556 173.381 176.117 -0.301 0.000 1.007 46 I CA -2.356 58.815 61.300 -0.216 0.000 1.167 46 I CB 1.484 39.433 38.000 -0.084 0.000 1.320 46 I HN 0.338 nan 8.210 nan 0.000 0.458 47 P HA 0.050 nan 4.420 nan 0.000 0.271 47 P C -0.159 176.966 177.300 -0.292 0.000 1.216 47 P CA -0.282 62.505 63.100 -0.522 0.000 0.771 47 P CB 0.820 32.121 31.700 -0.666 0.000 0.864 48 A N 4.957 127.709 122.820 -0.113 0.000 3.048 48 A HA 0.133 4.453 4.320 -0.001 0.000 0.264 48 A C 0.315 177.877 177.584 -0.036 0.000 1.796 48 A CA 0.170 52.205 52.037 -0.003 0.000 1.445 48 A CB -0.904 18.035 19.000 -0.102 0.000 1.074 48 A HN 0.443 nan 8.150 nan 0.000 0.621 49 R N -0.066 120.481 120.500 0.078 0.000 2.837 49 R HA 0.348 4.688 4.340 -0.001 0.000 0.271 49 R C 0.888 177.282 176.300 0.157 0.000 0.993 49 R CA -0.779 55.404 56.100 0.140 0.000 0.931 49 R CB 0.833 31.232 30.300 0.163 0.000 1.206 49 R HN 0.699 nan 8.270 nan 0.000 0.474 50 H N 1.055 120.153 119.070 0.046 0.000 2.422 50 H HA -0.088 4.468 4.556 -0.000 0.000 0.298 50 H C 0.371 175.670 175.328 -0.048 0.000 1.098 50 H CA 1.520 57.569 56.048 0.002 0.000 1.315 50 H CB 0.139 29.882 29.762 -0.032 0.000 1.382 50 H HN 0.598 nan 8.280 nan 0.000 0.523 51 E N 0.605 120.369 120.200 -0.727 0.000 2.267 51 E HA -0.094 4.255 4.350 -0.001 0.000 0.197 51 E C 0.820 176.991 176.600 -0.713 0.000 0.998 51 E CA 1.102 57.055 56.400 -0.745 0.000 0.830 51 E CB -0.309 28.798 29.700 -0.989 0.000 0.751 51 E HN 0.560 nan 8.360 nan 0.000 0.491 52 F N -0.558 119.282 119.950 -0.183 0.000 2.664 52 F HA 0.170 4.697 4.527 -0.000 0.000 0.303 52 F C 0.347 176.111 175.800 -0.060 0.000 1.092 52 F CA -0.435 57.496 58.000 -0.115 0.000 1.305 52 F CB 0.340 39.250 39.000 -0.150 0.000 1.054 52 F HN -0.258 nan 8.300 nan 0.000 0.565 53 V N 1.847 121.801 119.914 0.066 0.000 2.637 53 V HA 0.055 4.175 4.120 -0.001 0.000 0.296 53 V C 1.053 177.169 176.094 0.035 0.000 1.046 53 V CA 0.237 62.564 62.300 0.044 0.000 1.066 53 V CB 1.287 33.130 31.823 0.034 0.000 0.968 53 V HN 0.241 nan 8.190 nan 0.000 0.483 54 V N 0.983 120.924 119.914 0.045 0.000 3.451 54 V HA 0.463 4.582 4.120 -0.001 0.000 0.288 54 V C 0.139 176.297 176.094 0.106 0.000 1.502 54 V CA 0.238 62.574 62.300 0.059 0.000 1.026 54 V CB -0.300 31.558 31.823 0.058 0.000 0.840 54 V HN 0.902 nan 8.190 nan 0.000 0.437 55 H N 0.425 119.473 119.070 -0.038 0.000 3.029 55 H HA 0.626 5.182 4.556 -0.000 0.000 0.358 55 H C 0.077 175.370 175.328 -0.059 0.000 1.129 55 H CA 0.639 56.658 56.048 -0.047 0.000 1.230 55 H CB 2.363 32.087 29.762 -0.063 0.000 1.827 55 H HN 0.147 nan 8.280 nan 0.000 0.530 56 T N 0.245 114.504 114.554 -0.491 0.000 3.332 56 T HA 0.280 4.630 4.350 -0.001 0.000 0.304 56 T C -0.251 174.263 174.700 -0.310 0.000 0.971 56 T CA -0.557 61.379 62.100 -0.273 0.000 0.954 56 T CB -0.716 68.081 68.868 -0.117 0.000 1.175 56 T HN 0.589 nan 8.240 nan 0.000 0.519 57 N N 2.738 121.044 118.700 -0.656 0.000 2.439 57 N HA 0.273 5.012 4.740 -0.001 0.000 0.249 57 N C -0.288 175.164 175.510 -0.096 0.000 1.003 57 N CA -0.817 51.995 53.050 -0.396 0.000 0.942 57 N CB 0.268 38.576 38.487 -0.300 0.000 1.115 57 N HN 0.253 nan 8.380 nan 0.000 0.505 58 H N -1.078 118.069 119.070 0.128 0.000 3.641 58 H HA -0.204 4.352 4.556 -0.001 0.000 0.193 58 H C -0.255 175.229 175.328 0.261 0.000 1.013 58 H CA 1.330 57.489 56.048 0.186 0.000 1.212 58 H CB -1.587 28.218 29.762 0.071 0.000 1.089 58 H HN 0.721 nan 8.280 nan 0.000 0.339 59 S N -1.745 114.039 115.700 0.141 0.000 2.688 59 S HA 0.408 4.878 4.470 -0.001 0.000 0.269 59 S C -0.702 173.677 174.600 -0.367 0.000 1.060 59 S CA -0.385 57.724 58.200 -0.150 0.000 0.844 59 S CB 2.387 65.661 63.200 0.123 0.000 1.095 59 S HN 0.144 nan 8.310 nan 0.000 0.466 60 T N 2.428 116.700 114.554 -0.470 0.000 2.770 60 T HA 0.655 5.005 4.350 -0.001 0.000 0.283 60 T C -1.563 173.042 174.700 -0.158 0.000 0.988 60 T CA -0.525 61.401 62.100 -0.290 0.000 0.957 60 T CB 0.820 69.519 68.868 -0.281 0.000 0.930 60 T HN 0.569 nan 8.240 nan 0.000 0.443 61 D N 2.799 123.155 120.400 -0.074 0.000 2.350 61 D HA 0.538 5.178 4.640 -0.001 0.000 0.245 61 D C -0.297 175.963 176.300 -0.066 0.000 1.036 61 D CA -0.487 53.466 54.000 -0.079 0.000 0.848 61 D CB 2.008 42.793 40.800 -0.025 0.000 1.307 61 D HN 0.315 nan 8.370 nan 0.000 0.469 62 L N 0.621 121.769 121.223 -0.126 0.000 2.342 62 L HA 0.843 5.182 4.340 -0.001 0.000 0.271 62 L C 0.724 177.577 176.870 -0.029 0.000 1.008 62 L CA -0.715 54.087 54.840 -0.063 0.000 0.818 62 L CB 2.164 44.140 42.059 -0.138 0.000 1.296 62 L HN 0.471 nan 8.230 nan 0.000 0.427 70 K N 4.011 124.136 120.400 -0.458 0.000 3.156 70 K HA -0.160 4.160 4.320 -0.001 0.000 0.266 70 K C 0.871 177.360 176.600 -0.185 0.000 0.966 70 K CA 1.265 57.296 56.287 -0.426 0.000 0.719 70 K CB -1.853 30.293 32.500 -0.589 0.000 1.333 70 K HN 1.905 nan 8.250 nan 0.000 0.468 71 G N -0.619 108.119 108.800 -0.103 0.000 2.184 71 G HA2 -0.304 3.656 3.960 -0.001 0.000 0.264 71 G HA3 -0.304 3.656 3.960 -0.001 0.000 0.264 71 G C -0.180 174.684 174.900 -0.060 0.000 0.975 71 G CA 0.484 45.542 45.100 -0.070 0.000 0.642 71 G HN 0.341 nan 8.290 nan 0.000 0.536 72 Q N 0.209 119.979 119.800 -0.050 0.000 2.322 72 Q HA 0.626 4.966 4.340 -0.001 0.000 0.265 72 Q C 0.345 176.323 176.000 -0.036 0.000 0.985 72 Q CA -0.264 55.503 55.803 -0.059 0.000 0.849 72 Q CB 1.530 30.216 28.738 -0.088 0.000 1.274 72 Q HN 0.623 nan 8.270 nan 0.000 0.449 73 R N 1.900 122.364 120.500 -0.061 0.000 2.711 73 R HA 0.749 5.089 4.340 -0.001 0.000 0.284 73 R C -0.231 176.000 176.300 -0.115 0.000 0.968 73 R CA -0.670 55.388 56.100 -0.070 0.000 0.924 73 R CB 1.795 32.056 30.300 -0.064 0.000 1.162 73 R HN 0.478 nan 8.270 nan 0.000 0.465 74 I N 2.114 122.587 120.570 -0.161 0.000 2.468 74 I HA 0.304 4.473 4.170 -0.001 0.000 0.285 74 I C -0.474 175.510 176.117 -0.222 0.000 1.039 74 I CA -0.802 60.363 61.300 -0.225 0.000 1.074 74 I CB 2.020 39.787 38.000 -0.388 0.000 1.228 74 I HN 0.361 nan 8.210 nan 0.000 0.436 75 K N 3.602 123.906 120.400 -0.159 0.000 2.118 75 K HA 0.475 4.795 4.320 -0.001 0.000 0.267 75 K C -0.098 176.429 176.600 -0.123 0.000 0.991 75 K CA -0.395 55.822 56.287 -0.117 0.000 0.916 75 K CB 1.092 33.557 32.500 -0.058 0.000 1.041 75 K HN 0.657 nan 8.250 nan 0.000 0.455 76 T N -0.221 114.265 114.554 -0.112 0.000 3.501 76 T HA -0.099 4.251 4.350 -0.001 0.000 0.411 76 T C 0.659 175.263 174.700 -0.161 0.000 0.766 76 T CA 0.704 62.717 62.100 -0.145 0.000 2.129 76 T CB -1.731 67.058 68.868 -0.131 0.000 1.711 76 T HN 0.596 nan 8.240 nan 0.000 0.712 77 V N -0.715 119.091 119.914 -0.180 0.000 3.608 77 V HA 0.032 4.151 4.120 -0.001 0.000 0.269 77 V C 2.399 178.501 176.094 0.013 0.000 1.245 77 V CA 1.034 63.261 62.300 -0.122 0.000 1.138 77 V CB -0.003 31.639 31.823 -0.301 0.000 0.841 77 V HN 0.796 nan 8.190 nan 0.000 0.451 78 E N 1.386 121.567 120.200 -0.032 0.000 2.085 78 E HA -0.325 4.025 4.350 -0.001 0.000 0.194 78 E C 1.878 178.561 176.600 0.139 0.000 0.994 78 E CA 2.320 58.748 56.400 0.046 0.000 0.801 78 E CB -0.928 28.820 29.700 0.080 0.000 0.743 78 E HN 0.837 nan 8.360 nan 0.000 0.453 79 H N -0.057 119.076 119.070 0.106 0.000 2.363 79 H HA -0.017 4.539 4.556 -0.001 0.000 0.301 79 H C 2.280 177.752 175.328 0.240 0.000 1.074 79 H CA 0.814 57.013 56.048 0.252 0.000 1.354 79 H CB 0.126 30.211 29.762 0.539 0.000 1.397 79 H HN 0.149 nan 8.280 nan 0.000 0.516 80 I N 1.163 121.881 120.570 0.247 0.000 2.286 80 I HA -0.197 3.973 4.170 -0.001 0.000 0.245 80 I C 2.007 178.118 176.117 -0.009 0.000 1.104 80 I CA 1.095 62.322 61.300 -0.121 0.000 1.397 80 I CB -0.285 37.492 38.000 -0.372 0.000 1.072 80 I HN 0.173 nan 8.210 nan 0.000 0.417 81 L N -0.556 120.712 121.223 0.075 0.000 2.083 81 L HA -0.224 4.115 4.340 -0.001 0.000 0.209 81 L C 2.669 179.612 176.870 0.122 0.000 1.083 81 L CA 1.698 56.620 54.840 0.136 0.000 0.752 81 L CB -0.813 41.335 42.059 0.149 0.000 0.899 81 L HN 0.315 nan 8.230 nan 0.000 0.433 82 S N -0.422 115.227 115.700 -0.086 0.000 2.356 82 S HA -0.153 4.316 4.470 -0.001 0.000 0.223 82 S C 1.975 176.493 174.600 -0.137 0.000 1.032 82 S CA 1.348 59.360 58.200 -0.313 0.000 1.005 82 S CB -0.121 62.420 63.200 -1.099 0.000 0.867 82 S HN 0.178 nan 8.310 nan 0.000 0.449 83 V N 2.259 122.190 119.914 0.028 0.000 2.332 83 V HA -0.162 3.957 4.120 -0.001 0.000 0.248 83 V C 2.405 178.590 176.094 0.152 0.000 1.055 83 V CA 1.858 64.294 62.300 0.226 0.000 1.038 83 V CB -0.682 31.348 31.823 0.345 0.000 0.651 83 V HN 0.475 nan 8.190 nan 0.000 0.450 84 L N -0.809 120.479 121.223 0.108 0.000 2.046 84 L HA -0.241 4.099 4.340 -0.001 0.000 0.208 84 L C 2.532 179.467 176.870 0.108 0.000 1.077 84 L CA 2.206 57.127 54.840 0.136 0.000 0.747 84 L CB -0.832 41.344 42.059 0.195 0.000 0.896 84 L HN 0.477 nan 8.230 nan 0.000 0.432 85 H N 0.119 119.070 119.070 -0.197 0.000 2.387 85 H HA -0.158 4.398 4.556 -0.001 0.000 0.299 85 H C 2.376 177.535 175.328 -0.282 0.000 1.090 85 H CA 1.122 56.762 56.048 -0.679 0.000 1.332 85 H CB 0.241 29.565 29.762 -0.730 0.000 1.386 85 H HN 0.245 nan 8.280 nan 0.000 0.516 86 L N 0.415 121.600 121.223 -0.063 0.000 2.201 86 L HA -0.136 4.203 4.340 -0.001 0.000 0.212 86 L C 1.875 178.819 176.870 0.123 0.000 1.105 86 L CA 0.596 55.433 54.840 -0.005 0.000 0.775 86 L CB 0.040 42.136 42.059 0.060 0.000 0.913 86 L HN 0.352 nan 8.230 nan 0.000 0.440 87 L N -0.894 120.402 121.223 0.122 0.000 2.607 87 L HA 0.085 4.425 4.340 -0.001 0.000 0.228 87 L C 0.421 177.337 176.870 0.077 0.000 1.123 87 L CA 0.037 54.937 54.840 0.100 0.000 0.890 87 L CB -0.071 42.013 42.059 0.042 0.000 1.103 87 L HN 0.241 nan 8.230 nan 0.000 0.468 88 E N 0.466 120.711 120.200 0.075 0.000 2.637 88 E HA -0.214 4.136 4.350 -0.001 0.000 0.265 88 E C -0.102 176.544 176.600 0.077 0.000 1.073 88 E CA 0.181 56.627 56.400 0.077 0.000 0.778 88 E CB -1.015 28.745 29.700 0.101 0.000 1.362 88 E HN 0.258 nan 8.360 nan 0.000 0.413 89 I N 1.508 122.134 120.570 0.093 0.000 2.452 89 I HA -0.005 4.164 4.170 -0.001 0.000 0.287 89 I C 1.988 178.185 176.117 0.133 0.000 1.079 89 I CA 0.996 62.345 61.300 0.081 0.000 1.387 89 I CB 0.510 38.544 38.000 0.057 0.000 1.404 89 I HN 0.107 nan 8.210 nan 0.000 0.522 90 T N 1.644 116.242 114.554 0.073 0.000 3.001 90 T HA 0.216 4.566 4.350 -0.001 0.000 0.251 90 T C 0.565 175.255 174.700 -0.017 0.000 1.040 90 T CA -0.113 62.023 62.100 0.060 0.000 0.985 90 T CB 0.252 69.136 68.868 0.026 0.000 1.011 90 T HN 0.475 nan 8.240 nan 0.000 0.509 91 N N 1.828 120.514 118.700 -0.024 0.000 2.549 91 N HA 0.541 5.281 4.740 -0.001 0.000 0.281 91 N C -1.272 174.210 175.510 -0.046 0.000 1.084 91 N CA -0.300 52.723 53.050 -0.044 0.000 0.862 91 N CB 2.717 41.185 38.487 -0.031 0.000 1.333 91 N HN 0.393 nan 8.380 nan 0.000 0.523 92 V N -1.229 118.640 119.914 -0.075 0.000 3.167 92 V HA 0.616 4.735 4.120 -0.001 0.000 0.293 92 V C -0.559 175.478 176.094 -0.096 0.000 1.379 92 V CA -0.674 61.584 62.300 -0.070 0.000 1.019 92 V CB 1.909 33.679 31.823 -0.088 0.000 1.115 92 V HN 0.339 nan 8.190 nan 0.000 0.442 93 T N 3.808 118.340 114.554 -0.037 0.000 2.779 93 T HA 0.706 5.055 4.350 -0.001 0.000 0.280 93 T C -0.274 174.391 174.700 -0.059 0.000 0.987 93 T CA -0.077 62.011 62.100 -0.020 0.000 0.966 93 T CB 0.929 69.845 68.868 0.081 0.000 0.933 93 T HN 0.647 nan 8.240 nan 0.000 0.442 94 I N 3.251 123.721 120.570 -0.167 0.000 2.307 94 I HA 0.249 4.419 4.170 -0.001 0.000 0.287 94 I C 0.631 176.798 176.117 0.083 0.000 1.054 94 I CA -0.469 60.753 61.300 -0.130 0.000 1.218 94 I CB 0.795 38.563 38.000 -0.388 0.000 1.398 94 I HN 0.507 nan 8.210 nan 0.000 0.475 95 E N 5.155 125.430 120.200 0.126 0.000 2.217 95 E HA 0.254 4.604 4.350 -0.001 0.000 0.279 95 E C -0.921 175.776 176.600 0.162 0.000 1.068 95 E CA -0.247 56.289 56.400 0.227 0.000 0.882 95 E CB 1.180 31.032 29.700 0.253 0.000 1.039 95 E HN 0.311 nan 8.360 nan 0.000 0.418 96 V N 6.382 126.385 119.914 0.147 0.000 2.370 96 V HA 0.280 4.399 4.120 -0.001 0.000 0.283 96 V C 0.081 176.197 176.094 0.036 0.000 1.023 96 V CA -0.534 61.815 62.300 0.081 0.000 0.857 96 V CB 1.230 33.087 31.823 0.057 0.000 0.985 96 V HN 0.605 nan 8.190 nan 0.000 0.443 97 I N 5.378 125.965 120.570 0.028 0.000 2.361 97 I HA 0.715 4.885 4.170 -0.001 0.000 0.282 97 I C 0.809 176.917 176.117 -0.014 0.000 1.075 97 I CA 0.317 61.630 61.300 0.020 0.000 1.205 97 I CB 0.683 38.711 38.000 0.047 0.000 1.406 97 I HN 0.898 nan 8.210 nan 0.000 0.481 98 G N 4.793 113.580 108.800 -0.022 0.000 2.320 98 G HA2 -0.098 3.862 3.960 -0.001 0.000 0.274 98 G HA3 -0.098 3.862 3.960 -0.001 0.000 0.274 98 G C -0.410 174.460 174.900 -0.049 0.000 1.324 98 G CA -0.633 44.447 45.100 -0.033 0.000 0.957 98 G HN 0.383 nan 8.290 nan 0.000 0.481 99 N N 0.398 119.065 118.700 -0.054 0.000 2.171 99 N HA 0.181 4.921 4.740 -0.001 0.000 0.212 99 N C 0.135 175.596 175.510 -0.081 0.000 1.184 99 N CA 0.609 53.617 53.050 -0.069 0.000 0.888 99 N CB 2.184 40.634 38.487 -0.061 0.000 1.038 99 N HN 0.742 nan 8.380 nan 0.000 0.517 100 E N 0.586 120.744 120.200 -0.071 0.000 2.390 100 E HA 0.293 4.643 4.350 -0.001 0.000 0.277 100 E C -0.961 175.605 176.600 -0.057 0.000 0.939 100 E CA -0.641 55.716 56.400 -0.072 0.000 0.769 100 E CB 1.914 31.586 29.700 -0.047 0.000 1.251 100 E HN -0.235 nan 8.360 nan 0.000 0.450 101 I N 3.085 123.627 120.570 -0.046 0.000 2.696 101 I HA 0.191 4.361 4.170 -0.001 0.000 0.284 101 I C -2.053 174.089 176.117 0.041 0.000 1.129 101 I CA -2.248 59.067 61.300 0.025 0.000 1.410 101 I CB 0.014 38.050 38.000 0.060 0.000 1.399 101 I HN 0.425 nan 8.210 nan 0.000 0.579 102 P HA 0.088 nan 4.420 nan 0.000 0.267 102 P C 0.774 178.113 177.300 0.064 0.000 1.205 102 P CA -0.033 63.096 63.100 0.048 0.000 0.765 102 P CB 0.790 32.536 31.700 0.075 0.000 0.828 103 I N 4.709 125.276 120.570 -0.005 0.000 2.617 103 I HA -0.097 4.072 4.170 -0.001 0.000 0.256 103 I C 1.177 177.268 176.117 -0.043 0.000 1.167 103 I CA 1.089 62.384 61.300 -0.008 0.000 1.469 103 I CB -0.592 37.375 38.000 -0.056 0.000 1.098 103 I HN 0.378 nan 8.210 nan 0.000 0.436 104 L N -0.251 120.934 121.223 -0.063 0.000 6.079 104 L HA -0.424 3.916 4.340 -0.001 0.000 0.053 104 L C 1.290 178.123 176.870 -0.062 0.000 2.483 104 L CA 1.581 56.370 54.840 -0.086 0.000 1.581 104 L CB -1.644 40.280 42.059 -0.225 0.000 2.843 104 L HN 0.400 nan 8.230 nan 0.000 1.020 105 D N 1.011 121.367 120.400 -0.072 0.000 2.340 105 D HA 0.126 4.765 4.640 -0.001 0.000 0.220 105 D C 1.287 177.549 176.300 -0.064 0.000 1.039 105 D CA 1.060 55.028 54.000 -0.053 0.000 0.866 105 D CB 0.715 41.496 40.800 -0.031 0.000 0.913 105 D HN 0.950 nan 8.370 nan 0.000 0.523 106 G N 0.130 108.905 108.800 -0.042 0.000 2.213 106 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.236 106 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.236 106 G C 0.504 175.388 174.900 -0.027 0.000 0.991 106 G CA 0.579 45.672 45.100 -0.012 0.000 0.629 106 G HN 0.811 nan 8.290 nan 0.000 0.517 107 S N -1.232 114.409 115.700 -0.097 0.000 2.788 107 S HA 0.741 5.211 4.470 -0.001 0.000 0.291 107 S C 1.157 175.632 174.600 -0.209 0.000 1.061 107 S CA 0.432 58.484 58.200 -0.247 0.000 0.923 107 S CB 1.505 64.563 63.200 -0.236 0.000 1.339 107 S HN 1.467 nan 8.310 nan 0.000 0.591 108 G N -0.987 107.619 108.800 -0.323 0.000 3.453 108 G HA2 0.134 4.094 3.960 -0.001 0.000 0.263 108 G HA3 0.134 4.094 3.960 -0.001 0.000 0.263 108 G C 0.747 175.735 174.900 0.147 0.000 1.060 108 G CA -0.437 44.708 45.100 0.075 0.000 0.793 108 G HN 0.676 nan 8.290 nan 0.000 0.532 109 W N 1.103 122.335 121.300 -0.113 0.000 2.332 109 W HA -0.146 4.514 4.660 -0.000 0.000 0.321 109 W C 1.779 178.340 176.519 0.071 0.000 1.219 109 W CA 1.620 58.961 57.345 -0.007 0.000 1.277 109 W CB 0.038 29.463 29.460 -0.058 0.000 1.161 109 W HN 0.410 nan 8.180 nan 0.000 0.476 110 E N -0.392 119.749 120.200 -0.097 0.000 2.118 110 E HA -0.243 4.106 4.350 -0.001 0.000 0.195 110 E C 2.202 178.779 176.600 -0.037 0.000 0.992 110 E CA 1.772 58.087 56.400 -0.141 0.000 0.804 110 E CB -0.751 28.898 29.700 -0.084 0.000 0.741 110 E HN 0.318 nan 8.360 nan 0.000 0.458 111 F N -0.926 118.935 119.950 -0.149 0.000 2.113 111 F HA -0.202 4.325 4.527 -0.001 0.000 0.297 111 F C 2.310 178.060 175.800 -0.083 0.000 1.103 111 F CA 0.648 58.465 58.000 -0.306 0.000 1.248 111 F CB -0.295 38.570 39.000 -0.225 0.000 0.999 111 F HN 0.140 nan 8.300 nan 0.000 0.475 112 Y N 1.576 121.919 120.300 0.071 0.000 2.070 112 Y HA -0.262 4.287 4.550 -0.001 0.000 0.280 112 Y C 2.494 178.313 175.900 -0.134 0.000 1.148 112 Y CA 1.706 59.800 58.100 -0.009 0.000 1.125 112 Y CB -0.539 37.921 38.460 -0.000 0.000 0.975 112 Y HN -0.064 nan 8.280 nan 0.000 0.492 113 E N 0.376 120.405 120.200 -0.286 0.000 2.048 113 E HA -0.318 4.032 4.350 -0.001 0.000 0.202 113 E C 2.378 178.859 176.600 -0.198 0.000 1.021 113 E CA 1.456 57.617 56.400 -0.399 0.000 0.825 113 E CB -0.991 28.353 29.700 -0.593 0.000 0.756 113 E HN 0.573 nan 8.360 nan 0.000 0.454 114 A N 1.333 124.133 122.820 -0.034 0.000 1.851 114 A HA -0.181 4.138 4.320 -0.001 0.000 0.216 114 A C 2.425 180.035 177.584 0.043 0.000 1.195 114 A CA 1.703 53.789 52.037 0.082 0.000 0.622 114 A CB -0.878 18.337 19.000 0.359 0.000 0.831 114 A HN 0.218 nan 8.150 nan 0.000 0.444 115 I N -0.985 119.625 120.570 0.067 0.000 2.264 115 I HA -0.272 3.898 4.170 -0.001 0.000 0.248 115 I C 2.737 178.794 176.117 -0.099 0.000 1.111 115 I CA 1.704 63.006 61.300 0.004 0.000 1.382 115 I CB -0.437 37.565 38.000 0.004 0.000 1.060 115 I HN 0.406 nan 8.210 nan 0.000 0.418 116 R N 2.020 122.380 120.500 -0.234 0.000 2.083 116 R HA -0.165 4.175 4.340 -0.001 0.000 0.237 116 R C 1.305 177.512 176.300 -0.154 0.000 1.137 116 R CA 1.506 57.429 56.100 -0.294 0.000 0.951 116 R CB -0.040 29.930 30.300 -0.549 0.000 0.851 116 R HN 0.277 nan 8.270 nan 0.000 0.434 117 K N 0.801 121.126 120.400 -0.125 0.000 2.911 117 K HA 0.125 4.445 4.320 -0.001 0.000 0.239 117 K C -0.430 176.142 176.600 -0.046 0.000 1.090 117 K CA -0.067 56.178 56.287 -0.070 0.000 1.225 117 K CB 0.030 32.494 32.500 -0.060 0.000 1.087 117 K HN 0.206 nan 8.250 nan 0.000 0.464 121 L N 3.774 124.997 121.223 -0.001 0.000 2.457 121 L HA 0.533 4.873 4.340 -0.001 0.000 0.266 121 L C -1.009 175.865 176.870 0.006 0.000 0.979 121 L CA -0.032 54.809 54.840 0.002 0.000 0.857 121 L CB 1.269 43.328 42.059 -0.000 0.000 1.213 121 L HN 0.472 nan 8.230 nan 0.000 0.418 122 N N 3.054 121.760 118.700 0.010 0.000 2.492 122 N HA 0.359 5.098 4.740 -0.001 0.000 0.260 122 N C -0.537 174.980 175.510 0.011 0.000 1.215 122 N CA -0.007 53.052 53.050 0.015 0.000 0.923 122 N CB 0.660 39.159 38.487 0.020 0.000 1.092 122 N HN 0.645 nan 8.380 nan 0.000 0.448 123 Q N 0.496 120.302 119.800 0.011 0.000 2.699 123 Q HA 0.423 4.763 4.340 -0.001 0.000 0.240 123 Q C -0.632 175.373 176.000 0.009 0.000 1.033 123 Q CA -0.919 54.888 55.803 0.006 0.000 0.938 123 Q CB 0.919 29.658 28.738 0.002 0.000 1.312 123 Q HN 0.486 nan 8.270 nan 0.000 0.507 124 N N 1.704 120.407 118.700 0.006 0.000 3.322 124 N HA 0.235 4.975 4.740 -0.001 0.000 0.290 124 N C -1.069 174.446 175.510 0.009 0.000 1.297 124 N CA 0.056 53.111 53.050 0.008 0.000 1.167 124 N CB 0.292 38.782 38.487 0.006 0.000 1.434 124 N HN 0.390 nan 8.380 nan 0.000 0.526 125 R N 0.479 120.986 120.500 0.012 0.000 2.736 125 R HA 0.034 4.373 4.340 -0.001 0.000 0.250 125 R C -1.537 174.774 176.300 0.018 0.000 1.098 125 R CA -0.600 55.508 56.100 0.012 0.000 0.978 125 R CB 1.375 31.677 30.300 0.003 0.000 1.263 125 R HN 0.098 nan 8.270 nan 0.000 0.460 126 E N 4.100 124.318 120.200 0.030 0.000 2.344 126 E HA 0.152 4.502 4.350 -0.001 0.000 0.270 126 E C -0.310 176.303 176.600 0.022 0.000 1.021 126 E CA -0.158 56.273 56.400 0.053 0.000 0.887 126 E CB 0.551 30.295 29.700 0.074 0.000 0.997 126 E HN 0.430 nan 8.360 nan 0.000 0.429 127 I N 3.811 124.369 120.570 -0.020 0.000 2.775 127 I HA -0.088 4.082 4.170 -0.001 0.000 0.290 127 I C 0.667 176.682 176.117 -0.171 0.000 1.203 127 I CA 0.698 61.864 61.300 -0.224 0.000 1.433 127 I CB 0.397 38.006 38.000 -0.652 0.000 1.354 127 I HN 0.552 nan 8.210 nan 0.000 0.579 128 D N 7.609 127.932 120.400 -0.128 0.000 2.563 128 D HA 0.101 4.740 4.640 -0.001 0.000 0.222 128 D C -0.479 175.837 176.300 0.027 0.000 1.145 128 D CA -0.355 53.648 54.000 0.005 0.000 1.001 128 D CB 0.019 40.833 40.800 0.024 0.000 1.049 128 D HN 0.188 nan 8.370 nan 0.000 0.515 129 Y N 1.120 121.488 120.300 0.114 0.000 2.683 129 Y HA 0.013 4.563 4.550 -0.000 0.000 0.340 129 Y C 0.627 176.633 175.900 0.178 0.000 1.245 129 Y CA -0.087 58.110 58.100 0.161 0.000 1.485 129 Y CB 0.340 38.884 38.460 0.140 0.000 1.328 129 Y HN 0.235 nan 8.280 nan 0.000 0.603 130 F N 3.372 123.482 119.950 0.267 0.000 2.411 130 F HA 0.518 5.045 4.527 -0.001 0.000 0.355 130 F C -0.821 175.109 175.800 0.217 0.000 1.117 130 F CA -0.713 57.406 58.000 0.198 0.000 1.139 130 F CB 0.281 39.385 39.000 0.174 0.000 1.120 130 F HN 0.118 nan 8.300 nan 0.000 0.493 131 V N 7.020 126.853 119.914 -0.135 0.000 2.459 131 V HA 0.258 4.378 4.120 -0.001 0.000 0.295 131 V C -0.436 175.602 176.094 -0.094 0.000 1.029 131 V CA -1.000 61.298 62.300 -0.004 0.000 0.874 131 V CB 1.584 33.392 31.823 -0.025 0.000 0.985 131 V HN 0.525 nan 8.190 nan 0.000 0.438 132 V N 5.158 125.131 119.914 0.098 0.000 2.415 132 V HA 0.125 4.244 4.120 -0.001 0.000 0.267 132 V C 1.058 177.143 176.094 -0.014 0.000 1.042 132 V CA 0.209 62.558 62.300 0.082 0.000 1.000 132 V CB 0.083 31.923 31.823 0.028 0.000 1.015 132 V HN 1.016 nan 8.190 nan 0.000 0.478 133 E N 3.657 123.835 120.200 -0.036 0.000 2.057 133 E HA -0.006 4.344 4.350 -0.001 0.000 0.190 133 E C 0.494 177.079 176.600 -0.025 0.000 0.969 133 E CA 0.572 56.947 56.400 -0.042 0.000 0.812 133 E CB 0.364 30.029 29.700 -0.057 0.000 0.777 133 E HN 0.929 nan 8.360 nan 0.000 0.455 134 E N 1.053 121.247 120.200 -0.010 0.000 2.244 134 E HA 0.390 4.740 4.350 -0.001 0.000 0.266 134 E C -2.736 173.863 176.600 -0.002 0.000 0.914 134 E CA -2.638 53.758 56.400 -0.007 0.000 0.794 134 E CB 1.647 31.347 29.700 0.000 0.000 1.210 134 E HN -0.268 nan 8.360 nan 0.000 0.414 135 P HA 0.108 nan 4.420 nan 0.000 0.272 135 P C -0.685 176.623 177.300 0.013 0.000 1.243 135 P CA 0.009 63.102 63.100 -0.011 0.000 0.803 135 P CB 0.398 32.090 31.700 -0.015 0.000 0.974 136 I N -1.153 119.431 120.570 0.022 0.000 2.714 136 I HA 0.339 4.509 4.170 -0.001 0.000 0.290 136 I C -2.014 174.139 176.117 0.060 0.000 1.663 136 I CA -0.416 60.911 61.300 0.045 0.000 1.011 136 I CB 0.889 38.928 38.000 0.066 0.000 1.462 136 I HN 0.136 nan 8.210 nan 0.000 0.476 137 I N 7.355 127.961 120.570 0.060 0.000 2.619 137 I HA 0.536 4.706 4.170 -0.001 0.000 0.292 137 I C -0.859 175.299 176.117 0.068 0.000 1.100 137 I CA -0.973 60.370 61.300 0.073 0.000 1.043 137 I CB 2.135 40.171 38.000 0.060 0.000 1.239 137 I HN 0.354 nan 8.210 nan 0.000 0.420 138 V N 1.843 121.805 119.914 0.079 0.000 2.540 138 V HA 0.671 4.791 4.120 -0.001 0.000 0.302 138 V C -0.613 175.523 176.094 0.069 0.000 1.035 138 V CA -0.350 61.989 62.300 0.066 0.000 0.873 138 V CB 1.788 33.649 31.823 0.063 0.000 0.992 138 V HN 0.795 nan 8.190 nan 0.000 0.428 139 E N 2.365 122.599 120.200 0.056 0.000 2.339 139 E HA 0.631 4.981 4.350 -0.001 0.000 0.262 139 E C -1.468 175.160 176.600 0.046 0.000 0.934 139 E CA -0.725 55.711 56.400 0.059 0.000 0.802 139 E CB 2.279 32.012 29.700 0.054 0.000 1.275 139 E HN 0.859 nan 8.360 nan 0.000 0.427 140 D N 1.649 122.077 120.400 0.047 0.000 2.492 140 D HA -0.022 4.617 4.640 -0.001 0.000 0.229 140 D C -1.220 175.100 176.300 0.033 0.000 1.345 140 D CA -0.040 53.980 54.000 0.033 0.000 0.912 140 D CB 0.402 41.217 40.800 0.025 0.000 1.526 140 D HN 0.470 nan 8.370 nan 0.000 0.505 141 E N 1.304 121.524 120.200 0.033 0.000 2.452 141 E HA -0.251 4.099 4.350 -0.001 0.000 0.155 141 E C 0.902 177.529 176.600 0.045 0.000 1.746 141 E CA 1.622 58.041 56.400 0.032 0.000 0.636 141 E CB -1.122 28.590 29.700 0.020 0.000 1.069 141 E HN 1.008 nan 8.360 nan 0.000 0.335 142 G N 2.651 111.495 108.800 0.073 0.000 2.363 142 G HA2 -0.357 3.603 3.960 -0.001 0.000 0.238 142 G HA3 -0.357 3.603 3.960 -0.001 0.000 0.238 142 G C 0.435 175.443 174.900 0.180 0.000 1.062 142 G CA 0.495 45.668 45.100 0.122 0.000 0.629 142 G HN 0.473 nan 8.290 nan 0.000 0.514 143 R N 0.025 120.585 120.500 0.101 0.000 2.500 143 R HA 0.801 5.141 4.340 -0.001 0.000 0.275 143 R C -0.277 176.106 176.300 0.139 0.000 1.051 143 R CA -0.180 55.972 56.100 0.086 0.000 1.088 143 R CB 1.629 31.935 30.300 0.010 0.000 1.063 143 R HN 0.489 nan 8.270 nan 0.000 0.511 144 L N 2.446 123.769 121.223 0.167 0.000 2.549 144 L HA 0.513 4.853 4.340 -0.001 0.000 0.259 144 L C -1.738 175.219 176.870 0.145 0.000 0.934 144 L CA -0.579 54.359 54.840 0.165 0.000 0.865 144 L CB 1.870 44.051 42.059 0.204 0.000 1.352 144 L HN 0.618 nan 8.230 nan 0.000 0.410 145 I N 4.506 125.156 120.570 0.134 0.000 2.439 145 I HA 0.406 4.575 4.170 -0.001 0.000 0.285 145 I C -0.820 175.411 176.117 0.189 0.000 1.021 145 I CA -0.597 60.792 61.300 0.149 0.000 1.091 145 I CB 1.954 40.033 38.000 0.131 0.000 1.242 145 I HN 0.531 nan 8.210 nan 0.000 0.439 146 K N 5.725 126.273 120.400 0.247 0.000 2.235 146 K HA 0.815 5.134 4.320 -0.001 0.000 0.266 146 K C -1.094 175.605 176.600 0.166 0.000 0.980 146 K CA -0.363 56.039 56.287 0.192 0.000 0.849 146 K CB 1.814 34.424 32.500 0.183 0.000 1.098 146 K HN 0.736 nan 8.250 nan 0.000 0.445 147 A N 4.290 127.154 122.820 0.073 0.000 2.355 147 A HA 0.515 4.834 4.320 -0.001 0.000 0.317 147 A C -1.243 176.242 177.584 -0.164 0.000 1.094 147 A CA -0.700 51.256 52.037 -0.136 0.000 0.764 147 A CB 0.941 19.922 19.000 -0.032 0.000 1.230 147 A HN 0.905 nan 8.150 nan 0.000 0.448 148 E N 1.547 121.582 120.200 -0.275 0.000 2.446 148 E HA 0.585 4.935 4.350 -0.001 0.000 0.276 148 E C -3.075 173.415 176.600 -0.183 0.000 0.969 148 E CA -2.390 53.913 56.400 -0.162 0.000 0.800 148 E CB 1.111 30.752 29.700 -0.097 0.000 1.341 148 E HN 0.248 nan 8.360 nan 0.000 0.460 149 P HA 0.039 nan 4.420 nan 0.000 0.266 149 P C -0.814 176.440 177.300 -0.076 0.000 1.193 149 P CA 0.367 63.421 63.100 -0.077 0.000 0.770 149 P CB 0.630 32.299 31.700 -0.052 0.000 0.836 150 S N 0.945 116.613 115.700 -0.054 0.000 2.580 150 S HA 0.141 4.611 4.470 -0.001 0.000 0.281 150 S C 0.225 174.809 174.600 -0.026 0.000 1.129 150 S CA -0.674 57.502 58.200 -0.040 0.000 0.862 150 S CB 0.591 63.768 63.200 -0.039 0.000 1.090 150 S HN 0.341 nan 8.310 nan 0.000 0.451 151 D N 1.756 122.135 120.400 -0.034 0.000 2.149 151 D HA 0.020 4.660 4.640 -0.001 0.000 0.201 151 D C 1.213 177.479 176.300 -0.056 0.000 0.972 151 D CA 1.500 55.471 54.000 -0.049 0.000 0.835 151 D CB -0.078 40.691 40.800 -0.050 0.000 0.966 151 D HN 0.734 nan 8.370 nan 0.000 0.476 152 T N -1.178 113.358 114.554 -0.031 0.000 2.938 152 T HA 0.472 4.821 4.350 -0.001 0.000 0.285 152 T C -0.260 174.471 174.700 0.052 0.000 1.028 152 T CA -1.023 61.068 62.100 -0.016 0.000 1.005 152 T CB 2.064 70.910 68.868 -0.035 0.000 1.157 152 T HN -0.118 nan 8.240 nan 0.000 0.550 153 L N 1.193 122.476 121.223 0.100 0.000 2.281 153 L HA 0.544 4.883 4.340 -0.001 0.000 0.285 153 L C -0.059 176.929 176.870 0.195 0.000 1.074 153 L CA 0.029 55.001 54.840 0.220 0.000 0.817 153 L CB 0.168 42.383 42.059 0.260 0.000 1.168 153 L HN 0.917 nan 8.230 nan 0.000 0.434 154 E N 4.278 124.632 120.200 0.257 0.000 2.255 154 E HA 0.527 4.876 4.350 -0.001 0.000 0.256 154 E C -1.916 174.898 176.600 0.357 0.000 0.887 154 E CA -0.600 55.920 56.400 0.200 0.000 0.782 154 E CB 1.534 31.284 29.700 0.084 0.000 1.214 154 E HN 0.478 nan 8.360 nan 0.000 0.417 155 V N 3.619 123.771 119.914 0.396 0.000 2.487 155 V HA 0.465 4.585 4.120 -0.001 0.000 0.298 155 V C -0.324 175.958 176.094 0.313 0.000 1.028 155 V CA -0.593 61.937 62.300 0.383 0.000 0.860 155 V CB 1.948 33.957 31.823 0.310 0.000 0.991 155 V HN 0.697 nan 8.190 nan 0.000 0.427 156 T N 4.665 119.387 114.554 0.281 0.000 2.840 156 T HA 0.506 4.856 4.350 -0.001 0.000 0.287 156 T C -1.328 173.461 174.700 0.149 0.000 0.991 156 T CA -0.328 61.918 62.100 0.243 0.000 0.964 156 T CB 0.996 70.040 68.868 0.292 0.000 0.954 156 T HN 0.551 nan 8.240 nan 0.000 0.438 157 Y N 2.307 122.655 120.300 0.080 0.000 2.352 157 Y HA 0.528 5.078 4.550 -0.000 0.000 0.339 157 Y C -0.056 175.866 175.900 0.036 0.000 0.992 157 Y CA -0.812 57.280 58.100 -0.013 0.000 1.100 157 Y CB 1.190 39.685 38.460 0.059 0.000 1.192 157 Y HN 0.577 nan 8.280 nan 0.000 0.458 158 E N 4.293 124.186 120.200 -0.511 0.000 2.182 158 E HA 0.488 4.838 4.350 -0.001 0.000 0.258 158 E C -0.921 175.418 176.600 -0.435 0.000 0.879 158 E CA -0.683 55.629 56.400 -0.146 0.000 0.754 158 E CB 0.959 30.767 29.700 0.181 0.000 1.162 158 E HN 0.933 nan 8.360 nan 0.000 0.419 159 G N 2.967 111.705 108.800 -0.103 0.000 2.441 159 G HA2 0.375 4.335 3.960 -0.001 0.000 0.334 159 G HA3 0.375 4.335 3.960 -0.001 0.000 0.334 159 G C -0.944 173.736 174.900 -0.367 0.000 1.161 159 G CA -0.459 44.443 45.100 -0.330 0.000 0.935 159 G HN 0.518 nan 8.290 nan 0.000 0.488 160 E N 0.349 120.172 120.200 -0.627 0.000 2.279 160 E HA 0.411 4.761 4.350 -0.001 0.000 0.252 160 E C -1.236 175.114 176.600 -0.416 0.000 0.894 160 E CA -0.506 55.711 56.400 -0.306 0.000 0.785 160 E CB 0.872 30.472 29.700 -0.166 0.000 1.237 160 E HN 0.273 nan 8.360 nan 0.000 0.418 161 F N 2.622 122.582 119.950 0.017 0.000 2.404 161 F HA 0.285 4.811 4.527 -0.001 0.000 0.339 161 F C 1.656 177.424 175.800 -0.052 0.000 1.105 161 F CA -0.723 57.269 58.000 -0.013 0.000 1.087 161 F CB 1.213 40.214 39.000 0.001 0.000 1.143 161 F HN 0.390 nan 8.300 nan 0.000 0.491 162 K N 1.705 122.142 120.400 0.061 0.000 2.209 162 K HA -0.177 4.142 4.320 -0.001 0.000 0.204 162 K C 0.706 177.318 176.600 0.020 0.000 1.048 162 K CA 0.955 57.221 56.287 -0.034 0.000 0.940 162 K CB -0.110 32.261 32.500 -0.214 0.000 0.729 162 K HN 0.797 nan 8.250 nan 0.000 0.451 168 L N 2.049 122.953 121.223 -0.532 0.000 2.353 168 L HA 0.221 4.561 4.340 -0.001 0.000 0.220 168 L C 2.066 178.949 176.870 0.022 0.000 1.133 168 L CA 1.278 55.919 54.840 -0.331 0.000 0.798 168 L CB -1.385 40.219 42.059 -0.758 0.000 0.922 168 L HN 0.702 nan 8.230 nan 0.000 0.445 169 G N 0.433 109.304 108.800 0.117 0.000 2.634 169 G HA2 -0.401 3.559 3.960 -0.001 0.000 0.309 169 G HA3 -0.401 3.559 3.960 -0.001 0.000 0.309 169 G C 0.186 175.256 174.900 0.284 0.000 1.265 169 G CA 0.444 45.656 45.100 0.186 0.000 0.998 169 G HN 0.386 nan 8.290 nan 0.000 0.551 170 R N 1.066 121.697 120.500 0.219 0.000 2.295 170 R HA 0.579 4.918 4.340 -0.001 0.000 0.324 170 R C -0.183 176.257 176.300 0.234 0.000 0.968 170 R CA -0.299 55.940 56.100 0.231 0.000 0.837 170 R CB 0.670 31.077 30.300 0.178 0.000 1.133 170 R HN 0.693 nan 8.270 nan 0.000 0.450 171 Q N 3.556 123.532 119.800 0.293 0.000 2.456 171 Q HA 0.424 4.763 4.340 -0.001 0.000 0.283 171 Q C -1.407 174.764 176.000 0.285 0.000 1.084 171 Q CA -1.270 54.689 55.803 0.261 0.000 0.801 171 Q CB 3.042 31.924 28.738 0.239 0.000 1.434 171 Q HN 0.562 nan 8.270 nan 0.000 0.419 172 K N 0.370 120.929 120.400 0.265 0.000 2.498 172 K HA 0.702 5.022 4.320 -0.001 0.000 0.254 172 K C -1.801 174.993 176.600 0.323 0.000 0.933 172 K CA -0.717 55.742 56.287 0.286 0.000 0.806 172 K CB 2.172 34.821 32.500 0.247 0.000 1.301 172 K HN 0.560 nan 8.250 nan 0.000 0.432 173 F N 0.760 120.815 119.950 0.176 0.000 2.588 173 F HA 0.498 5.025 4.527 -0.000 0.000 0.310 173 F C -1.421 174.472 175.800 0.154 0.000 1.082 173 F CA -0.226 57.853 58.000 0.133 0.000 0.929 173 F CB 2.763 41.822 39.000 0.098 0.000 1.254 173 F HN 0.598 nan 8.300 nan 0.000 0.455 174 T N 6.237 120.354 114.554 -0.728 0.000 2.812 174 T HA 0.419 4.769 4.350 -0.001 0.000 0.282 174 T C -1.199 173.217 174.700 -0.473 0.000 0.990 174 T CA -0.278 61.606 62.100 -0.360 0.000 0.960 174 T CB 0.977 69.718 68.868 -0.212 0.000 0.948 174 T HN 0.489 nan 8.240 nan 0.000 0.438 180 E N 1.794 121.623 120.200 -0.618 0.000 2.529 180 E HA 0.404 4.753 4.350 -0.001 0.000 0.259 180 E C 1.212 177.711 176.600 -0.169 0.000 0.966 180 E CA 1.107 57.364 56.400 -0.238 0.000 0.937 180 E CB 0.422 30.098 29.700 -0.040 0.000 0.923 180 E HN 1.843 nan 8.360 nan 0.000 0.468 181 G N 3.628 112.420 108.800 -0.014 0.000 2.238 181 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.217 181 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.217 181 G C 0.563 175.495 174.900 0.054 0.000 0.996 181 G CA -0.204 44.914 45.100 0.030 0.000 0.632 181 G HN 0.493 nan 8.290 nan 0.000 0.503 182 N N 1.062 119.764 118.700 0.003 0.000 2.279 182 N HA 0.356 5.096 4.740 -0.001 0.000 0.226 182 N C 1.440 177.147 175.510 0.329 0.000 1.126 182 N CA 0.483 53.593 53.050 0.100 0.000 0.846 182 N CB 0.391 38.867 38.487 -0.018 0.000 1.050 182 N HN 0.475 nan 8.380 nan 0.000 0.502 183 E N 1.006 121.447 120.200 0.401 0.000 2.086 183 E HA -0.206 4.143 4.350 -0.001 0.000 0.200 183 E C 1.176 177.795 176.600 0.033 0.000 1.012 183 E CA 1.265 57.840 56.400 0.292 0.000 0.812 183 E CB -0.089 29.749 29.700 0.229 0.000 0.743 183 E HN 0.491 nan 8.360 nan 0.000 0.453 184 E N 0.423 120.652 120.200 0.048 0.000 2.401 184 E HA -0.178 4.172 4.350 -0.001 0.000 0.199 184 E C 1.385 178.010 176.600 0.041 0.000 1.023 184 E CA 0.641 57.061 56.400 0.033 0.000 0.859 184 E CB -0.096 29.698 29.700 0.157 0.000 0.780 184 E HN 0.480 nan 8.360 nan 0.000 0.523 185 E N 0.276 120.513 120.200 0.063 0.000 2.435 185 E HA -0.045 4.305 4.350 -0.001 0.000 0.195 185 E C 1.979 178.433 176.600 -0.243 0.000 1.029 185 E CA 0.591 56.968 56.400 -0.039 0.000 0.865 185 E CB 0.142 29.933 29.700 0.152 0.000 0.833 185 E HN 0.442 nan 8.360 nan 0.000 0.510 186 I N -3.099 117.406 120.570 -0.109 0.000 4.456 186 I HA 0.053 4.222 4.170 -0.001 0.000 0.329 186 I C 1.910 177.860 176.117 -0.277 0.000 1.313 186 I CA -0.086 61.096 61.300 -0.196 0.000 1.205 186 I CB 0.330 38.305 38.000 -0.042 0.000 1.179 186 I HN -0.150 nan 8.210 nan 0.000 0.419 187 V N -0.363 119.413 119.914 -0.230 0.000 2.970 187 V HA 0.022 4.142 4.120 -0.001 0.000 0.260 187 V C 1.952 177.887 176.094 -0.265 0.000 1.100 187 V CA 1.229 63.330 62.300 -0.331 0.000 1.122 187 V CB -0.786 30.880 31.823 -0.262 0.000 0.721 187 V HN 0.493 nan 8.190 nan 0.000 0.483 188 L N 0.770 121.912 121.223 -0.135 0.000 2.567 188 L HA 0.491 4.831 4.340 -0.001 0.000 0.225 188 L C 1.592 178.399 176.870 -0.106 0.000 1.119 188 L CA 0.406 55.175 54.840 -0.118 0.000 0.871 188 L CB -0.231 41.721 42.059 -0.178 0.000 1.036 188 L HN 0.312 nan 8.230 nan 0.000 0.459 189 A N 1.095 123.851 122.820 -0.107 0.000 2.438 189 A HA 0.345 4.665 4.320 -0.001 0.000 0.280 189 A C 0.282 177.834 177.584 -0.053 0.000 1.160 189 A CA -0.177 51.842 52.037 -0.030 0.000 0.821 189 A CB -0.078 18.886 19.000 -0.060 0.000 1.101 189 A HN 0.266 nan 8.150 nan 0.000 0.515 190 R N 1.231 121.656 120.500 -0.124 0.000 2.649 190 R HA 0.373 4.713 4.340 -0.001 0.000 0.270 190 R C 0.116 176.059 176.300 -0.594 0.000 1.105 190 R CA -0.311 55.641 56.100 -0.247 0.000 1.193 190 R CB 0.349 30.540 30.300 -0.182 0.000 1.120 190 R HN 0.639 nan 8.270 nan 0.000 0.561 191 T N 2.456 116.624 114.554 -0.643 0.000 2.916 191 T HA 0.232 4.581 4.350 -0.001 0.000 0.303 191 T C -0.377 174.118 174.700 -0.341 0.000 1.025 191 T CA 0.258 61.945 62.100 -0.688 0.000 1.142 191 T CB -0.009 68.712 68.868 -0.244 0.000 0.947 191 T HN 0.382 nan 8.240 nan 0.000 0.544 192 F N 0.338 120.055 119.950 -0.388 0.000 2.603 192 F HA 0.906 5.433 4.527 -0.000 0.000 0.317 192 F C -0.573 174.995 175.800 -0.387 0.000 1.066 192 F CA -1.606 56.175 58.000 -0.365 0.000 0.941 192 F CB 1.225 39.989 39.000 -0.393 0.000 1.291 192 F HN 0.674 nan 8.300 nan 0.000 0.472 193 A N 1.731 124.302 122.820 -0.414 0.000 2.606 193 A HA 0.770 5.090 4.320 -0.001 0.000 0.293 193 A C -2.038 175.151 177.584 -0.659 0.000 1.082 193 A CA -0.792 50.924 52.037 -0.535 0.000 0.685 193 A CB 0.927 19.731 19.000 -0.327 0.000 1.284 193 A HN 0.721 nan 8.150 nan 0.000 0.408 194 F N 1.129 120.852 119.950 -0.377 0.000 2.399 194 F HA 0.300 4.827 4.527 -0.000 0.000 0.334 194 F C 1.485 176.948 175.800 -0.562 0.000 1.097 194 F CA -0.033 57.543 58.000 -0.707 0.000 1.076 194 F CB 1.402 39.333 39.000 -1.781 0.000 1.162 194 F HN 0.811 nan 8.300 nan 0.000 0.495 195 D N 0.939 121.254 120.400 -0.140 0.000 2.203 195 D HA -0.298 4.342 4.640 -0.001 0.000 0.199 195 D C 1.690 178.040 176.300 0.083 0.000 0.997 195 D CA 1.601 55.566 54.000 -0.058 0.000 0.863 195 D CB -0.992 39.854 40.800 0.077 0.000 0.928 195 D HN 0.736 nan 8.370 nan 0.000 0.458 196 W N 1.091 122.503 121.300 0.186 0.000 2.467 196 W HA 0.180 4.839 4.660 -0.000 0.000 0.275 196 W C 1.722 178.330 176.519 0.148 0.000 1.239 196 W CA 0.548 57.979 57.345 0.144 0.000 1.266 196 W CB -0.515 29.020 29.460 0.125 0.000 1.112 196 W HN -0.072 nan 8.180 nan 0.000 0.576 197 E N 1.176 121.370 120.200 -0.010 0.000 2.072 197 E HA -0.162 4.188 4.350 -0.001 0.000 0.190 197 E C 2.177 178.846 176.600 0.114 0.000 0.982 197 E CA 1.614 58.080 56.400 0.110 0.000 0.803 197 E CB -0.394 29.310 29.700 0.008 0.000 0.755 197 E HN 0.359 nan 8.360 nan 0.000 0.453 198 I N 1.553 122.127 120.570 0.007 0.000 2.113 198 I HA -0.363 3.807 4.170 -0.001 0.000 0.242 198 I C 2.696 178.814 176.117 0.002 0.000 1.057 198 I CA 1.456 62.738 61.300 -0.030 0.000 1.314 198 I CB -0.451 37.505 38.000 -0.074 0.000 1.022 198 I HN 0.175 nan 8.210 nan 0.000 0.408 199 E N 0.277 120.512 120.200 0.058 0.000 2.118 199 E HA -0.319 4.031 4.350 -0.001 0.000 0.195 199 E C 2.087 178.728 176.600 0.068 0.000 0.992 199 E CA 1.939 58.374 56.400 0.059 0.000 0.804 199 E CB -0.109 29.646 29.700 0.091 0.000 0.741 199 E HN 0.625 nan 8.360 nan 0.000 0.458 200 H N 0.376 119.466 119.070 0.033 0.000 2.307 200 H HA -0.016 4.539 4.556 -0.000 0.000 0.303 200 H C 2.108 177.422 175.328 -0.024 0.000 1.073 200 H CA 1.925 57.993 56.048 0.033 0.000 1.338 200 H CB -0.395 29.417 29.762 0.083 0.000 1.389 200 H HN 0.096 nan 8.280 nan 0.000 0.503 201 I N 0.491 120.847 120.570 -0.357 0.000 2.208 201 I HA -0.274 3.895 4.170 -0.001 0.000 0.245 201 I C 2.278 178.203 176.117 -0.320 0.000 1.097 201 I CA 1.270 62.271 61.300 -0.499 0.000 1.363 201 I CB -0.261 37.535 38.000 -0.341 0.000 1.051 201 I HN 0.247 nan 8.210 nan 0.000 0.413 202 K N 0.644 120.935 120.400 -0.182 0.000 2.097 202 K HA -0.136 4.184 4.320 -0.001 0.000 0.206 202 K C 2.080 178.611 176.600 -0.115 0.000 1.049 202 K CA 1.060 57.276 56.287 -0.118 0.000 0.933 202 K CB -0.271 32.187 32.500 -0.069 0.000 0.717 202 K HN 0.192 nan 8.250 nan 0.000 0.442 203 K N 0.821 121.150 120.400 -0.118 0.000 2.057 203 K HA -0.077 4.243 4.320 -0.001 0.000 0.207 203 K C 1.901 178.439 176.600 -0.103 0.000 1.049 203 K CA 1.143 57.382 56.287 -0.080 0.000 0.931 203 K CB -0.446 32.038 32.500 -0.027 0.000 0.714 203 K HN 0.167 nan 8.250 nan 0.000 0.440 204 V N -2.189 117.611 119.914 -0.191 0.000 3.636 204 V HA 0.273 4.393 4.120 -0.001 0.000 0.279 204 V C 0.934 176.946 176.094 -0.137 0.000 1.263 204 V CA 0.660 62.868 62.300 -0.153 0.000 1.182 204 V CB -0.750 30.954 31.823 -0.198 0.000 0.955 204 V HN 0.383 nan 8.190 nan 0.000 0.443 205 G N -0.041 108.682 108.800 -0.129 0.000 2.136 205 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.242 205 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.242 205 G C -0.160 174.667 174.900 -0.123 0.000 0.989 205 G CA 0.573 45.607 45.100 -0.109 0.000 0.682 205 G HN 0.588 nan 8.290 nan 0.000 0.522 206 L N -1.473 119.658 121.223 -0.153 0.000 2.391 206 L HA 0.737 5.077 4.340 -0.001 0.000 0.266 206 L C 1.995 178.869 176.870 0.007 0.000 1.035 206 L CA -0.534 54.240 54.840 -0.110 0.000 0.877 206 L CB 0.575 42.451 42.059 -0.305 0.000 1.504 206 L HN 0.859 nan 8.230 nan 0.000 0.503 207 G N -0.057 108.882 108.800 0.232 0.000 2.280 207 G HA2 -0.339 3.621 3.960 -0.001 0.000 0.282 207 G HA3 -0.339 3.621 3.960 -0.001 0.000 0.282 207 G C 0.945 175.833 174.900 -0.020 0.000 1.000 207 G CA 1.104 46.234 45.100 0.051 0.000 0.751 207 G HN 0.693 nan 8.290 nan 0.000 0.515 208 K N -0.487 119.911 120.400 -0.003 0.000 2.281 208 K HA -0.002 4.317 4.320 -0.001 0.000 0.203 208 K C 2.279 178.862 176.600 -0.029 0.000 1.046 208 K CA 1.080 57.354 56.287 -0.021 0.000 0.938 208 K CB -0.065 32.427 32.500 -0.014 0.000 0.737 208 K HN 0.404 nan 8.250 nan 0.000 0.458 209 G N 0.479 109.255 108.800 -0.041 0.000 3.575 209 G HA2 0.155 4.114 3.960 -0.001 0.000 0.273 209 G HA3 0.155 4.114 3.960 -0.001 0.000 0.273 209 G C 0.105 174.963 174.900 -0.069 0.000 1.053 209 G CA -0.308 44.764 45.100 -0.046 0.000 0.803 209 G HN 0.205 nan 8.290 nan 0.000 0.528 210 G N 0.563 109.313 108.800 -0.084 0.000 2.372 210 G HA2 0.503 4.463 3.960 -0.001 0.000 0.283 210 G HA3 0.503 4.463 3.960 -0.001 0.000 0.283 210 G C 0.071 174.922 174.900 -0.082 0.000 1.177 210 G CA 0.495 45.535 45.100 -0.100 0.000 0.842 210 G HN 0.692 nan 8.290 nan 0.000 0.503 211 S N 1.084 116.737 115.700 -0.079 0.000 2.840 211 S HA 0.425 4.894 4.470 -0.001 0.000 0.307 211 S C 0.733 175.291 174.600 -0.070 0.000 1.180 211 S CA -0.896 57.265 58.200 -0.066 0.000 0.846 211 S CB 0.926 64.099 63.200 -0.046 0.000 1.233 211 S HN 0.313 nan 8.310 nan 0.000 0.548 212 L N 0.557 121.748 121.223 -0.054 0.000 2.610 212 L HA 0.209 4.549 4.340 -0.001 0.000 0.232 212 L C 1.876 178.718 176.870 -0.047 0.000 1.149 212 L CA 0.540 55.352 54.840 -0.047 0.000 0.872 212 L CB -0.447 41.600 42.059 -0.021 0.000 0.992 212 L HN 0.669 nan 8.230 nan 0.000 0.447 213 K N 0.669 121.042 120.400 -0.046 0.000 2.379 213 K HA 0.019 4.339 4.320 -0.001 0.000 0.194 213 K C 0.821 177.390 176.600 -0.052 0.000 1.031 213 K CA 0.676 56.937 56.287 -0.043 0.000 1.037 213 K CB 0.220 32.702 32.500 -0.029 0.000 0.824 213 K HN 0.419 nan 8.250 nan 0.000 0.516 214 N N -1.127 117.534 118.700 -0.065 0.000 2.118 214 N HA 0.014 4.754 4.740 -0.001 0.000 0.226 214 N C -0.617 174.835 175.510 -0.096 0.000 1.305 214 N CA -0.253 52.753 53.050 -0.073 0.000 0.890 214 N CB 0.990 39.437 38.487 -0.067 0.000 1.118 214 N HN -0.271 nan 8.380 nan 0.000 0.511 215 T N 0.681 115.173 114.554 -0.103 0.000 2.912 215 T HA 0.423 4.773 4.350 -0.001 0.000 0.299 215 T C -1.587 173.048 174.700 -0.108 0.000 1.052 215 T CA -0.621 61.403 62.100 -0.127 0.000 0.996 215 T CB 2.214 70.995 68.868 -0.144 0.000 1.070 215 T HN 0.112 nan 8.240 nan 0.000 0.465 216 L N 3.849 125.008 121.223 -0.106 0.000 2.262 216 L HA 0.641 4.981 4.340 -0.001 0.000 0.288 216 L C -0.900 175.923 176.870 -0.078 0.000 1.035 216 L CA -0.372 54.425 54.840 -0.072 0.000 0.820 216 L CB 0.510 42.530 42.059 -0.065 0.000 1.204 216 L HN 0.474 nan 8.230 nan 0.000 0.424 217 V N 6.560 126.446 119.914 -0.048 0.000 2.407 217 V HA 0.430 4.550 4.120 -0.001 0.000 0.278 217 V C 0.164 176.341 176.094 0.137 0.000 1.037 217 V CA -0.494 61.766 62.300 -0.065 0.000 0.900 217 V CB 1.164 32.869 31.823 -0.198 0.000 0.983 217 V HN 0.604 nan 8.190 nan 0.000 0.459 218 L N 4.152 125.417 121.223 0.069 0.000 2.346 218 L HA 0.842 5.182 4.340 -0.001 0.000 0.276 218 L C 0.720 177.862 176.870 0.452 0.000 1.006 218 L CA -0.321 54.676 54.840 0.262 0.000 0.817 218 L CB 1.872 43.974 42.059 0.072 0.000 1.272 218 L HN 0.751 nan 8.230 nan 0.000 0.421 219 G N 0.629 109.772 108.800 0.573 0.000 2.642 219 G HA2 0.306 4.266 3.960 -0.001 0.000 0.291 219 G HA3 0.306 4.266 3.960 -0.001 0.000 0.291 219 G C 0.393 175.657 174.900 0.607 0.000 1.345 219 G CA -0.462 44.995 45.100 0.594 0.000 1.043 219 G HN 0.504 nan 8.290 nan 0.000 0.528 220 K N 0.016 120.746 120.400 0.550 0.000 2.360 220 K HA -0.033 4.287 4.320 -0.001 0.000 0.201 220 K C 0.570 177.448 176.600 0.463 0.000 1.046 220 K CA 1.577 58.141 56.287 0.461 0.000 0.945 220 K CB 0.164 32.827 32.500 0.272 0.000 0.750 220 K HN 0.688 nan 8.250 nan 0.000 0.464 221 D N -1.346 119.315 120.400 0.435 0.000 2.619 221 D HA 0.007 4.646 4.640 -0.001 0.000 0.300 221 D C -0.273 175.999 176.300 -0.047 0.000 1.502 221 D CA -0.310 53.861 54.000 0.285 0.000 0.865 221 D CB -0.243 40.621 40.800 0.107 0.000 1.343 221 D HN 0.101 nan 8.370 nan 0.000 0.447 222 K N -0.505 119.964 120.400 0.113 0.000 2.444 222 K HA 0.762 5.081 4.320 -0.001 0.000 0.252 222 K C -1.149 175.489 176.600 0.062 0.000 0.993 222 K CA -1.162 55.072 56.287 -0.088 0.000 0.847 222 K CB 2.770 35.133 32.500 -0.227 0.000 1.340 222 K HN -0.160 nan 8.250 nan 0.000 0.446 223 V N 2.933 122.818 119.914 -0.048 0.000 2.326 223 V HA 0.132 4.251 4.120 -0.001 0.000 0.281 223 V C -0.012 176.080 176.094 -0.004 0.000 1.015 223 V CA -0.610 61.731 62.300 0.068 0.000 0.823 223 V CB 0.277 32.130 31.823 0.050 0.000 1.009 223 V HN 0.745 nan 8.190 nan 0.000 0.436 224 Y N 2.138 122.453 120.300 0.026 0.000 2.181 224 Y HA -0.133 4.417 4.550 -0.000 0.000 0.288 224 Y C 1.447 177.338 175.900 -0.015 0.000 1.146 224 Y CA 0.891 58.995 58.100 0.006 0.000 1.164 224 Y CB -0.281 38.182 38.460 0.005 0.000 0.982 224 Y HN 0.586 nan 8.280 nan 0.000 0.515 225 N N 2.618 121.399 118.700 0.136 0.000 2.411 225 N HA -0.050 4.689 4.740 -0.001 0.000 0.261 225 N C -1.676 173.840 175.510 0.010 0.000 1.248 225 N CA -0.430 52.648 53.050 0.047 0.000 0.885 225 N CB 0.263 38.753 38.487 0.006 0.000 1.062 225 N HN 0.140 nan 8.380 nan 0.000 0.471 226 P HA -0.175 nan 4.420 nan 0.000 0.221 226 P C 0.725 178.003 177.300 -0.038 0.000 1.150 226 P CA 1.069 64.157 63.100 -0.021 0.000 0.800 226 P CB 0.307 31.998 31.700 -0.016 0.000 0.787 227 E N 0.640 120.814 120.200 -0.043 0.000 2.268 227 E HA 0.006 4.356 4.350 -0.001 0.000 0.195 227 E C 1.157 177.713 176.600 -0.075 0.000 0.995 227 E CA 1.080 57.442 56.400 -0.063 0.000 0.836 227 E CB -0.920 28.735 29.700 -0.075 0.000 0.763 227 E HN 0.208 nan 8.360 nan 0.000 0.491 228 G N 1.174 109.937 108.800 -0.062 0.000 2.681 228 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.220 228 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.220 228 G C -0.347 174.504 174.900 -0.083 0.000 1.353 228 G CA -0.146 44.916 45.100 -0.063 0.000 0.872 228 G HN 0.206 nan 8.290 nan 0.000 0.557 229 L N -0.015 121.159 121.223 -0.081 0.000 2.418 229 L HA 0.437 4.777 4.340 -0.001 0.000 0.265 229 L C 1.980 178.734 176.870 -0.192 0.000 1.143 229 L CA -0.517 54.256 54.840 -0.111 0.000 0.809 229 L CB 0.876 42.894 42.059 -0.068 0.000 1.124 229 L HN 0.728 nan 8.230 nan 0.000 0.456 230 R N 0.797 121.120 120.500 -0.295 0.000 2.246 230 R HA 0.146 4.486 4.340 -0.001 0.000 0.199 230 R C -0.789 175.002 176.300 -0.849 0.000 0.984 230 R CA 0.603 56.350 56.100 -0.587 0.000 1.015 230 R CB 0.273 30.129 30.300 -0.740 0.000 0.930 230 R HN 0.461 nan 8.270 nan 0.000 0.475 231 Y N -0.854 119.371 120.300 -0.126 0.000 2.581 231 Y HA 0.051 4.600 4.550 -0.001 0.000 0.337 231 Y C 0.838 176.684 175.900 -0.090 0.000 1.108 231 Y CA -1.219 56.816 58.100 -0.108 0.000 1.033 231 Y CB 1.055 39.427 38.460 -0.146 0.000 1.318 231 Y HN -0.145 nan 8.280 nan 0.000 0.459 232 E N 0.615 120.882 120.200 0.110 0.000 2.333 232 E HA -0.177 4.173 4.350 -0.001 0.000 0.198 232 E C -0.253 176.363 176.600 0.026 0.000 1.007 232 E CA 1.678 58.115 56.400 0.061 0.000 0.845 232 E CB -0.229 29.513 29.700 0.070 0.000 0.766 232 E HN 0.781 nan 8.360 nan 0.000 0.507 233 N N 0.342 119.056 118.700 0.023 0.000 2.433 233 N HA 0.034 4.774 4.740 -0.001 0.000 0.270 233 N C 0.876 176.310 175.510 -0.127 0.000 1.354 233 N CA -0.046 52.972 53.050 -0.053 0.000 0.889 233 N CB 0.357 38.858 38.487 0.024 0.000 1.285 233 N HN 0.180 nan 8.380 nan 0.000 0.503 234 E N 0.872 121.033 120.200 -0.065 0.000 2.147 234 E HA -0.150 4.200 4.350 -0.001 0.000 0.199 234 E C -0.929 175.566 176.600 -0.176 0.000 1.005 234 E CA 1.473 57.852 56.400 -0.035 0.000 0.810 234 E CB -0.355 29.348 29.700 0.005 0.000 0.736 234 E HN 0.305 nan 8.360 nan 0.000 0.460 235 P HA -0.153 nan 4.420 nan 0.000 0.215 235 P C 1.622 178.803 177.300 -0.198 0.000 1.157 235 P CA 1.953 64.640 63.100 -0.688 0.000 0.863 235 P CB -0.098 30.706 31.700 -1.494 0.000 0.787 236 V N -2.029 117.847 119.914 -0.063 0.000 2.515 236 V HA -0.132 3.987 4.120 -0.001 0.000 0.250 236 V C 2.155 178.252 176.094 0.005 0.000 1.058 236 V CA 1.383 63.758 62.300 0.126 0.000 1.064 236 V CB -1.401 30.637 31.823 0.358 0.000 0.675 236 V HN -0.022 nan 8.190 nan 0.000 0.461 237 R N -0.133 120.259 120.500 -0.181 0.000 2.096 237 R HA -0.160 4.180 4.340 -0.001 0.000 0.235 237 R C 2.384 178.597 176.300 -0.145 0.000 1.127 237 R CA 1.956 57.822 56.100 -0.390 0.000 0.968 237 R CB -0.602 29.247 30.300 -0.752 0.000 0.861 237 R HN 0.715 nan 8.270 nan 0.000 0.440 238 H N 1.001 120.001 119.070 -0.117 0.000 2.428 238 H HA 0.024 4.580 4.556 -0.001 0.000 0.296 238 H C 1.731 177.078 175.328 0.030 0.000 1.062 238 H CA 1.259 57.303 56.048 -0.006 0.000 1.350 238 H CB 0.307 30.120 29.762 0.084 0.000 1.403 238 H HN -0.127 nan 8.280 nan 0.000 0.533 239 K N -0.009 120.339 120.400 -0.087 0.000 2.148 239 K HA -0.063 4.257 4.320 -0.001 0.000 0.204 239 K C 2.183 178.592 176.600 -0.319 0.000 1.050 239 K CA 0.885 56.924 56.287 -0.414 0.000 0.942 239 K CB -0.337 31.421 32.500 -1.237 0.000 0.724 239 K HN 0.229 nan 8.250 nan 0.000 0.446 240 V N 0.995 120.835 119.914 -0.124 0.000 2.307 240 V HA -0.219 3.901 4.120 -0.001 0.000 0.245 240 V C 2.086 178.138 176.094 -0.071 0.000 1.045 240 V CA 1.493 63.806 62.300 0.021 0.000 1.024 240 V CB -0.507 31.443 31.823 0.212 0.000 0.651 240 V HN 0.142 nan 8.190 nan 0.000 0.449 241 F N 1.493 121.279 119.950 -0.274 0.000 2.120 241 F HA -0.240 4.287 4.527 -0.001 0.000 0.300 241 F C 2.202 177.827 175.800 -0.290 0.000 1.095 241 F CA 2.176 59.975 58.000 -0.336 0.000 1.249 241 F CB -0.386 38.356 39.000 -0.429 0.000 0.995 241 F HN 0.235 nan 8.300 nan 0.000 0.480 242 D N 0.210 120.443 120.400 -0.278 0.000 2.117 242 D HA -0.163 4.477 4.640 -0.001 0.000 0.197 242 D C 2.272 178.484 176.300 -0.145 0.000 0.987 242 D CA 1.265 55.155 54.000 -0.184 0.000 0.829 242 D CB -0.626 40.103 40.800 -0.119 0.000 0.961 242 D HN 0.309 nan 8.370 nan 0.000 0.460 243 L N 0.978 122.109 121.223 -0.155 0.000 2.083 243 L HA -0.059 4.280 4.340 -0.001 0.000 0.209 243 L C 2.065 178.837 176.870 -0.163 0.000 1.083 243 L CA 1.220 55.989 54.840 -0.118 0.000 0.752 243 L CB -0.546 41.472 42.059 -0.068 0.000 0.899 243 L HN 0.003 nan 8.230 nan 0.000 0.433 244 I N -0.772 119.665 120.570 -0.222 0.000 2.394 244 I HA -0.177 3.992 4.170 -0.001 0.000 0.251 244 I C 2.335 178.393 176.117 -0.099 0.000 1.136 244 I CA 1.074 62.236 61.300 -0.229 0.000 1.425 244 I CB -0.820 36.937 38.000 -0.405 0.000 1.079 244 I HN 0.408 nan 8.210 nan 0.000 0.425 245 G N 0.206 108.886 108.800 -0.201 0.000 2.394 245 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.215 245 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.215 245 G C 1.276 176.183 174.900 0.012 0.000 1.165 245 G CA 0.517 45.557 45.100 -0.101 0.000 0.784 245 G HN 0.250 nan 8.290 nan 0.000 0.535 246 D N 0.528 120.925 120.400 -0.004 0.000 2.178 246 D HA -0.032 4.608 4.640 -0.001 0.000 0.202 246 D C 2.584 178.872 176.300 -0.019 0.000 0.974 246 D CA 0.318 54.329 54.000 0.018 0.000 0.841 246 D CB -0.062 40.767 40.800 0.049 0.000 0.953 246 D HN 0.265 nan 8.370 nan 0.000 0.478 247 L N -0.004 121.185 121.223 -0.056 0.000 2.131 247 L HA -0.194 4.146 4.340 -0.001 0.000 0.210 247 L C 2.342 179.169 176.870 -0.071 0.000 1.092 247 L CA 0.682 55.456 54.840 -0.109 0.000 0.759 247 L CB -0.355 41.606 42.059 -0.163 0.000 0.903 247 L HN 0.061 nan 8.230 nan 0.000 0.435 248 Y N 0.742 120.892 120.300 -0.250 0.000 2.483 248 Y HA -0.156 4.394 4.550 -0.000 0.000 0.291 248 Y C 2.104 177.875 175.900 -0.215 0.000 1.143 248 Y CA 0.732 58.579 58.100 -0.420 0.000 1.289 248 Y CB -0.454 37.784 38.460 -0.371 0.000 0.983 248 Y HN 0.153 nan 8.280 nan 0.000 0.556 249 L N -0.553 120.671 121.223 0.002 0.000 2.633 249 L HA -0.184 4.155 4.340 -0.001 0.000 0.235 249 L C 1.926 178.811 176.870 0.024 0.000 1.163 249 L CA 0.368 55.213 54.840 0.008 0.000 0.859 249 L CB -0.459 41.634 42.059 0.057 0.000 0.973 249 L HN 0.173 nan 8.230 nan 0.000 0.451 250 L N -0.492 120.677 121.223 -0.090 0.000 2.478 250 L HA 0.013 4.352 4.340 -0.001 0.000 0.223 250 L C 1.727 178.575 176.870 -0.037 0.000 1.140 250 L CA 0.867 55.580 54.840 -0.211 0.000 0.842 250 L CB -0.219 41.500 42.059 -0.568 0.000 0.953 250 L HN 0.521 nan 8.230 nan 0.000 0.452 251 G N -0.671 108.116 108.800 -0.021 0.000 2.259 251 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.217 251 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.217 251 G C 0.224 175.123 174.900 -0.001 0.000 1.001 251 G CA 0.122 45.209 45.100 -0.021 0.000 0.627 251 G HN 0.444 nan 8.290 nan 0.000 0.501 252 S N -0.764 115.015 115.700 0.132 0.000 2.588 252 S HA 0.721 5.191 4.470 -0.001 0.000 0.269 252 S C -3.448 171.313 174.600 0.268 0.000 1.157 252 S CA -1.215 57.122 58.200 0.228 0.000 0.824 252 S CB 2.424 65.714 63.200 0.151 0.000 1.126 252 S HN 0.118 nan 8.310 nan 0.000 0.464 253 P HA 0.180 nan 4.420 nan 0.000 0.264 253 P C -0.868 176.715 177.300 0.471 0.000 1.179 253 P CA -0.010 63.207 63.100 0.195 0.000 0.763 253 P CB 0.312 32.085 31.700 0.121 0.000 0.806 254 V N 4.519 124.825 119.914 0.653 0.000 2.732 254 V HA 0.466 4.586 4.120 -0.001 0.000 0.310 254 V C 0.149 176.533 176.094 0.484 0.000 1.053 254 V CA -0.398 62.241 62.300 0.565 0.000 0.957 254 V CB 1.820 33.938 31.823 0.491 0.000 1.018 254 V HN 0.381 nan 8.190 nan 0.000 0.452 255 K N 2.251 122.907 120.400 0.426 0.000 2.507 255 K HA 0.799 5.119 4.320 -0.001 0.000 0.252 255 K C -0.214 176.541 176.600 0.258 0.000 0.943 255 K CA -0.271 56.169 56.287 0.255 0.000 0.808 255 K CB 1.848 34.403 32.500 0.091 0.000 1.142 255 K HN 1.102 nan 8.250 nan 0.000 0.426 256 G N 1.411 110.331 108.800 0.200 0.000 2.358 256 G HA2 0.108 4.068 3.960 -0.001 0.000 0.301 256 G HA3 0.108 4.068 3.960 -0.001 0.000 0.301 256 G C -1.770 173.027 174.900 -0.172 0.000 1.539 256 G CA -0.919 44.142 45.100 -0.066 0.000 0.893 256 G HN 0.305 nan 8.290 nan 0.000 0.636 257 K N 0.507 120.704 120.400 -0.338 0.000 2.253 257 K HA 0.674 4.993 4.320 -0.001 0.000 0.277 257 K C -1.139 175.259 176.600 -0.336 0.000 1.053 257 K CA -0.556 55.630 56.287 -0.169 0.000 0.892 257 K CB 0.422 32.872 32.500 -0.083 0.000 1.102 257 K HN 0.247 nan 8.250 nan 0.000 0.469 258 F N 3.749 123.783 119.950 0.140 0.000 2.495 258 F HA 0.324 4.851 4.527 -0.000 0.000 0.327 258 F C -0.648 175.271 175.800 0.198 0.000 1.103 258 F CA -0.921 57.172 58.000 0.155 0.000 0.949 258 F CB 1.253 40.334 39.000 0.134 0.000 1.142 258 F HN 0.396 nan 8.300 nan 0.000 0.457 259 Y N 2.160 122.603 120.300 0.239 0.000 2.329 259 Y HA 0.550 5.100 4.550 -0.000 0.000 0.328 259 Y C -0.850 175.145 175.900 0.158 0.000 0.992 259 Y CA -0.678 57.522 58.100 0.167 0.000 1.151 259 Y CB 1.597 40.113 38.460 0.092 0.000 1.150 259 Y HN 0.538 nan 8.280 nan 0.000 0.450 260 S N 6.967 122.343 115.700 -0.540 0.000 2.454 260 S HA 0.538 5.008 4.470 -0.001 0.000 0.306 260 S C -1.627 172.468 174.600 -0.842 0.000 1.100 260 S CA -0.451 57.487 58.200 -0.436 0.000 1.087 260 S CB 0.318 63.467 63.200 -0.085 0.000 1.019 260 S HN 0.563 nan 8.310 nan 0.000 0.480 261 F N 6.006 125.583 119.950 -0.621 0.000 2.347 261 F HA 0.543 5.069 4.527 -0.000 0.000 0.366 261 F C 0.875 176.454 175.800 -0.368 0.000 1.107 261 F CA -0.615 57.089 58.000 -0.493 0.000 1.058 261 F CB 0.281 39.223 39.000 -0.096 0.000 1.236 261 F HN 0.894 nan 8.300 nan 0.000 0.456 262 R N 2.610 122.461 120.500 -1.081 0.000 3.770 262 R HA -0.181 4.159 4.340 -0.001 0.000 0.305 262 R C 0.571 176.739 176.300 -0.220 0.000 1.184 262 R CA 0.563 56.264 56.100 -0.665 0.000 0.823 262 R CB -2.031 27.817 30.300 -0.754 0.000 1.285 262 R HN 0.833 nan 8.270 nan 0.000 0.499 263 G N -0.194 108.535 108.800 -0.118 0.000 2.606 263 G HA2 0.522 4.481 3.960 -0.001 0.000 0.252 263 G HA3 0.522 4.481 3.960 -0.001 0.000 0.252 263 G C 0.420 175.419 174.900 0.165 0.000 1.206 263 G CA 0.336 45.496 45.100 0.101 0.000 0.861 263 G HN 0.328 nan 8.290 nan 0.000 0.561 264 G N -2.013 106.805 108.800 0.031 0.000 2.687 264 G HA2 0.441 4.401 3.960 -0.001 0.000 0.291 264 G HA3 0.441 4.401 3.960 -0.001 0.000 0.291 264 G C 0.386 175.225 174.900 -0.102 0.000 1.420 264 G CA -0.403 44.642 45.100 -0.092 0.000 0.796 264 G HN 0.472 nan 8.290 nan 0.000 0.485 265 H N 0.222 119.283 119.070 -0.014 0.000 2.289 265 H HA -0.107 4.449 4.556 -0.000 0.000 0.296 265 H C 2.916 178.221 175.328 -0.039 0.000 1.091 265 H CA 2.051 58.081 56.048 -0.029 0.000 1.274 265 H CB -0.468 29.269 29.762 -0.040 0.000 1.364 265 H HN 0.348 nan 8.280 nan 0.000 0.490 266 S N 0.765 116.504 115.700 0.064 0.000 2.359 266 S HA -0.146 4.324 4.470 -0.001 0.000 0.223 266 S C 2.324 176.933 174.600 0.015 0.000 1.039 266 S CA 1.226 59.431 58.200 0.008 0.000 1.042 266 S CB -0.484 62.698 63.200 -0.029 0.000 0.915 266 S HN 0.130 nan 8.310 nan 0.000 0.439 267 L N 2.468 123.700 121.223 0.016 0.000 2.093 267 L HA -0.010 4.330 4.340 -0.001 0.000 0.208 267 L C 1.735 178.624 176.870 0.030 0.000 1.085 267 L CA 1.533 56.387 54.840 0.023 0.000 0.755 267 L CB -1.006 41.068 42.059 0.025 0.000 0.904 267 L HN 0.137 nan 8.230 nan 0.000 0.435 268 N N -0.701 118.017 118.700 0.030 0.000 2.069 268 N HA -0.170 4.570 4.740 -0.001 0.000 0.191 268 N C 1.898 177.417 175.510 0.016 0.000 1.031 268 N CA 1.680 54.745 53.050 0.024 0.000 0.852 268 N CB -0.606 37.898 38.487 0.028 0.000 1.018 268 N HN 0.226 nan 8.380 nan 0.000 0.423 269 V N 1.147 121.079 119.914 0.029 0.000 2.515 269 V HA -0.153 3.967 4.120 -0.001 0.000 0.250 269 V C 2.352 178.449 176.094 0.005 0.000 1.058 269 V CA 1.274 63.586 62.300 0.019 0.000 1.064 269 V CB -0.338 31.503 31.823 0.030 0.000 0.675 269 V HN 0.331 nan 8.190 nan 0.000 0.461 270 K N -0.303 120.104 120.400 0.012 0.000 2.097 270 K HA -0.167 4.153 4.320 -0.001 0.000 0.205 270 K C 2.137 178.741 176.600 0.008 0.000 1.050 270 K CA 1.344 57.637 56.287 0.011 0.000 0.938 270 K CB -0.147 32.364 32.500 0.019 0.000 0.718 270 K HN 0.360 nan 8.250 nan 0.000 0.442 271 L N 0.844 122.079 121.223 0.020 0.000 2.046 271 L HA -0.159 4.180 4.340 -0.001 0.000 0.208 271 L C 1.924 178.792 176.870 -0.003 0.000 1.077 271 L CA 1.461 56.325 54.840 0.040 0.000 0.747 271 L CB -0.389 41.718 42.059 0.079 0.000 0.896 271 L HN -0.055 nan 8.230 nan 0.000 0.432 272 V N -0.056 119.820 119.914 -0.063 0.000 2.295 272 V HA -0.322 3.798 4.120 -0.001 0.000 0.246 272 V C 2.616 178.540 176.094 -0.284 0.000 1.049 272 V CA 2.217 64.408 62.300 -0.182 0.000 1.024 272 V CB -0.710 30.997 31.823 -0.195 0.000 0.648 272 V HN 0.477 nan 8.190 nan 0.000 0.447 273 K N -0.578 119.691 120.400 -0.219 0.000 2.103 273 K HA -0.202 4.117 4.320 -0.001 0.000 0.207 273 K C 2.232 178.772 176.600 -0.101 0.000 1.048 273 K CA 1.395 57.560 56.287 -0.202 0.000 0.930 273 K CB -0.185 32.300 32.500 -0.025 0.000 0.716 273 K HN 0.395 nan 8.250 nan 0.000 0.444 274 E N 1.060 121.236 120.200 -0.040 0.000 2.028 274 E HA -0.115 4.235 4.350 -0.001 0.000 0.191 274 E C 2.120 178.744 176.600 0.039 0.000 0.988 274 E CA 0.916 57.324 56.400 0.013 0.000 0.799 274 E CB -0.284 29.438 29.700 0.035 0.000 0.755 274 E HN 0.259 nan 8.360 nan 0.000 0.447 275 L N 0.558 121.809 121.223 0.046 0.000 2.129 275 L HA -0.227 4.112 4.340 -0.001 0.000 0.212 275 L C 2.446 179.445 176.870 0.216 0.000 1.087 275 L CA 1.167 56.101 54.840 0.158 0.000 0.757 275 L CB -0.486 41.654 42.059 0.134 0.000 0.896 275 L HN 0.074 nan 8.230 nan 0.000 0.434 276 A N 0.116 122.944 122.820 0.014 0.000 1.845 276 A HA -0.215 4.105 4.320 -0.001 0.000 0.215 276 A C 2.236 179.890 177.584 0.116 0.000 1.195 276 A CA 1.645 53.709 52.037 0.046 0.000 0.616 276 A CB -0.372 18.498 19.000 -0.218 0.000 0.832 276 A HN 0.272 nan 8.150 nan 0.000 0.443 277 K N 0.187 120.628 120.400 0.068 0.000 1.975 277 K HA -0.229 4.091 4.320 -0.001 0.000 0.230 277 K C 1.721 178.369 176.600 0.079 0.000 1.044 277 K CA 2.154 58.484 56.287 0.071 0.000 1.022 277 K CB -0.349 32.181 32.500 0.051 0.000 0.739 277 K HN 0.644 nan 8.250 nan 0.000 0.446 278 K N 1.524 121.969 120.400 0.074 0.000 2.632 278 K HA -0.028 4.292 4.320 -0.001 0.000 0.196 278 K C 0.231 176.870 176.600 0.064 0.000 1.023 278 K CA 0.670 56.995 56.287 0.063 0.000 1.098 278 K CB 0.100 32.631 32.500 0.052 0.000 0.862 278 K HN 0.203 nan 8.250 nan 0.000 0.504 279 Q N 0.000 119.855 119.800 0.091 0.000 2.315 279 Q HA 0.000 4.340 4.340 -0.001 0.000 0.214 279 Q CA 0.000 55.826 55.803 0.038 0.000 1.022 279 Q CB 0.000 28.758 28.738 0.034 0.000 1.108 279 Q HN 0.000 nan 8.270 nan 0.000 0.481