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 1zg9_1_A DATA FIRST_RESID 5 DATA SEQUENCE TGHSYEKYNN WETIEAWTKQ VTSENPDLIS RTAIGTTFLG NNIYLLKVGK DATA SEQUENCE PGPNKPAIFM DcGFHAREWI SHAFcQWFVR EAVLTYGYES HMTEFLNKLD DATA SEQUENCE FYVLPVLNID GYIYTWTKNR MWRKTRSTNA GTTcIGTDPN RNFDAGWcTT DATA SEQUENCE GASTDPcDET YcGSAAESEK ETKALADFIR NNSSIKAYLT IHSYSQMILY DATA SEQUENCE PYSYDYKLPE NNAELNNLAK AAVKELATLY GTKYTYGPGA TTIYPAAGGS DATA SEQUENCE DDWAYDQGIK YSFTFELRDK GRYGFILPES QIQATCEETM LAIKYVTNYV DATA SEQUENCE LGHL 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.676 174.700 -0.040 0.000 1.109 5 T CA 0.000 62.063 62.100 -0.062 0.000 1.349 5 T CB 0.000 68.831 68.868 -0.061 0.000 0.612 6 G N 1.629 110.417 108.800 -0.019 0.000 2.355 6 G HA2 0.410 4.368 3.960 -0.004 0.000 0.276 6 G HA3 0.410 4.368 3.960 -0.004 0.000 0.276 6 G C -0.352 174.548 174.900 -0.000 0.000 1.198 6 G CA -0.134 44.968 45.100 0.003 0.000 0.876 6 G HN 0.500 nan 8.290 nan 0.000 0.478 7 H N 1.657 120.678 119.070 -0.083 0.000 2.764 7 H HA 0.364 4.918 4.556 -0.004 0.000 0.341 7 H C -0.519 174.719 175.328 -0.149 0.000 1.072 7 H CA 0.634 56.591 56.048 -0.152 0.000 1.444 7 H CB 1.366 31.025 29.762 -0.172 0.000 1.458 7 H HN 0.413 nan 8.280 nan 0.000 0.572 8 S N 3.654 118.924 115.700 -0.717 0.000 2.540 8 S HA 0.237 4.705 4.470 -0.004 0.000 0.275 8 S C -0.320 173.924 174.600 -0.593 0.000 1.123 8 S CA -0.653 57.307 58.200 -0.401 0.000 0.907 8 S CB 0.739 63.844 63.200 -0.158 0.000 1.081 8 S HN 0.608 nan 8.310 nan 0.000 0.476 9 Y N 1.633 121.831 120.300 -0.171 0.000 2.511 9 Y HA 0.324 4.872 4.550 -0.004 0.000 0.279 9 Y C 1.811 177.780 175.900 0.115 0.000 1.157 9 Y CA 0.261 58.345 58.100 -0.025 0.000 1.300 9 Y CB 0.431 38.906 38.460 0.024 0.000 1.052 9 Y HN 0.662 nan 8.280 nan 0.000 0.529 10 E N 0.084 120.382 120.200 0.164 0.000 2.558 10 E HA 0.145 4.492 4.350 -0.004 0.000 0.205 10 E C -0.197 176.354 176.600 -0.081 0.000 1.006 10 E CA 0.103 56.559 56.400 0.093 0.000 0.961 10 E CB 0.442 30.216 29.700 0.123 0.000 1.044 10 E HN 0.267 nan 8.360 nan 0.000 0.465 11 K N 0.124 120.441 120.400 -0.139 0.000 2.480 11 K HA 0.357 4.674 4.320 -0.004 0.000 0.258 11 K C -1.250 175.248 176.600 -0.170 0.000 0.990 11 K CA -0.899 55.288 56.287 -0.167 0.000 0.857 11 K CB 1.591 34.052 32.500 -0.064 0.000 1.384 11 K HN -0.113 nan 8.250 nan 0.000 0.446 12 Y N 1.200 121.590 120.300 0.150 0.000 2.336 12 Y HA 0.183 4.731 4.550 -0.004 0.000 0.335 12 Y C 0.373 176.403 175.900 0.217 0.000 1.046 12 Y CA -0.514 57.708 58.100 0.203 0.000 1.198 12 Y CB 0.545 39.196 38.460 0.319 0.000 1.182 12 Y HN 0.277 nan 8.280 nan 0.000 0.502 13 N N 3.489 122.294 118.700 0.174 0.000 2.430 13 N HA 0.116 4.854 4.740 -0.004 0.000 0.292 13 N C -0.497 174.844 175.510 -0.281 0.000 1.051 13 N CA -0.654 52.348 53.050 -0.081 0.000 0.917 13 N CB 1.184 39.553 38.487 -0.198 0.000 1.164 13 N HN 0.678 nan 8.380 nan 0.000 0.484 14 N N 0.715 118.875 118.700 -0.901 0.000 2.354 14 N HA -0.055 4.683 4.740 -0.004 0.000 0.246 14 N C 1.119 176.396 175.510 -0.389 0.000 1.285 14 N CA -0.509 51.721 53.050 -1.366 0.000 0.925 14 N CB 0.958 38.453 38.487 -1.654 0.000 1.174 14 N HN 0.656 nan 8.380 nan 0.000 0.478 15 W N 0.468 121.567 121.300 -0.335 0.000 2.338 15 W HA -0.222 4.436 4.660 -0.004 0.000 0.304 15 W C 1.357 177.856 176.519 -0.033 0.000 1.212 15 W CA 1.903 59.230 57.345 -0.029 0.000 1.264 15 W CB 0.088 29.590 29.460 0.070 0.000 1.142 15 W HN 0.802 nan 8.180 nan 0.000 0.512 16 E N -0.482 119.566 120.200 -0.254 0.000 2.153 16 E HA -0.193 4.155 4.350 -0.004 0.000 0.194 16 E C 1.914 178.330 176.600 -0.306 0.000 0.988 16 E CA 1.913 58.135 56.400 -0.296 0.000 0.811 16 E CB -0.156 29.457 29.700 -0.145 0.000 0.746 16 E HN 0.101 nan 8.360 nan 0.000 0.466 17 T N 1.056 115.451 114.554 -0.266 0.000 2.812 17 T HA -0.050 4.297 4.350 -0.004 0.000 0.264 17 T C 1.909 176.520 174.700 -0.148 0.000 1.042 17 T CA 1.017 63.013 62.100 -0.174 0.000 1.140 17 T CB -0.101 68.671 68.868 -0.159 0.000 0.870 17 T HN 0.178 nan 8.240 nan 0.000 0.445 18 I N 1.016 121.449 120.570 -0.229 0.000 2.286 18 I HA -0.153 4.015 4.170 -0.004 0.000 0.248 18 I C 2.721 178.663 176.117 -0.292 0.000 1.115 18 I CA 1.320 62.514 61.300 -0.176 0.000 1.392 18 I CB -0.324 37.611 38.000 -0.109 0.000 1.065 18 I HN 0.354 nan 8.210 nan 0.000 0.418 19 E N 1.426 121.184 120.200 -0.737 0.000 2.072 19 E HA -0.231 4.117 4.350 -0.004 0.000 0.191 19 E C 2.303 178.662 176.600 -0.402 0.000 0.985 19 E CA 1.271 57.260 56.400 -0.685 0.000 0.801 19 E CB -0.018 29.237 29.700 -0.742 0.000 0.750 19 E HN 0.459 nan 8.360 nan 0.000 0.452 20 A N 0.817 123.468 122.820 -0.282 0.000 1.908 20 A HA -0.209 4.109 4.320 -0.004 0.000 0.218 20 A C 1.910 179.391 177.584 -0.172 0.000 1.181 20 A CA 1.516 53.438 52.037 -0.192 0.000 0.627 20 A CB -1.295 17.628 19.000 -0.129 0.000 0.818 20 A HN 0.711 nan 8.150 nan 0.000 0.445 21 W N 1.855 122.952 121.300 -0.338 0.000 2.358 21 W HA -0.242 4.416 4.660 -0.004 0.000 0.303 21 W C 2.509 178.828 176.519 -0.335 0.000 1.208 21 W CA 3.147 60.256 57.345 -0.394 0.000 1.274 21 W CB -0.604 28.521 29.460 -0.557 0.000 1.138 21 W HN 0.430 nan 8.180 nan 0.000 0.515 22 T N -1.066 113.258 114.554 -0.383 0.000 2.720 22 T HA -0.302 4.046 4.350 -0.004 0.000 0.268 22 T C 1.865 176.217 174.700 -0.581 0.000 1.037 22 T CA 1.812 63.537 62.100 -0.626 0.000 1.144 22 T CB -0.650 67.929 68.868 -0.482 0.000 0.864 22 T HN 0.338 nan 8.240 nan 0.000 0.444 23 K N 0.299 120.421 120.400 -0.465 0.000 2.031 23 K HA -0.089 4.228 4.320 -0.004 0.000 0.205 23 K C 2.613 179.027 176.600 -0.310 0.000 1.049 23 K CA 1.099 57.178 56.287 -0.347 0.000 0.939 23 K CB -0.091 32.243 32.500 -0.275 0.000 0.717 23 K HN 0.207 nan 8.250 nan 0.000 0.438 24 Q N 0.337 119.946 119.800 -0.320 0.000 2.123 24 Q HA -0.068 4.269 4.340 -0.004 0.000 0.199 24 Q C 1.916 177.719 176.000 -0.328 0.000 0.966 24 Q CA 0.904 56.546 55.803 -0.268 0.000 0.845 24 Q CB -0.285 28.333 28.738 -0.200 0.000 0.907 24 Q HN 0.149 nan 8.270 nan 0.000 0.439 25 V N -0.033 119.556 119.914 -0.542 0.000 2.626 25 V HA -0.239 3.879 4.120 -0.004 0.000 0.252 25 V C 1.580 177.451 176.094 -0.372 0.000 1.067 25 V CA 2.165 64.149 62.300 -0.528 0.000 1.081 25 V CB -0.338 30.926 31.823 -0.931 0.000 0.686 25 V HN 0.453 nan 8.190 nan 0.000 0.468 26 T N 0.086 114.418 114.554 -0.369 0.000 2.770 26 T HA -0.128 4.219 4.350 -0.004 0.000 0.263 26 T C 2.033 176.627 174.700 -0.176 0.000 1.039 26 T CA 1.712 63.663 62.100 -0.248 0.000 1.142 26 T CB -0.314 68.415 68.868 -0.232 0.000 0.868 26 T HN 0.764 nan 8.240 nan 0.000 0.435 27 S N 2.196 117.793 115.700 -0.172 0.000 2.399 27 S HA -0.115 4.352 4.470 -0.004 0.000 0.231 27 S C 1.804 176.341 174.600 -0.105 0.000 1.022 27 S CA 0.964 59.091 58.200 -0.123 0.000 0.983 27 S CB -0.458 62.674 63.200 -0.113 0.000 0.803 27 S HN 0.605 nan 8.310 nan 0.000 0.480 28 E N 1.704 121.831 120.200 -0.121 0.000 2.285 28 E HA 0.080 4.427 4.350 -0.004 0.000 0.194 28 E C 0.076 176.627 176.600 -0.082 0.000 0.997 28 E CA 0.469 56.814 56.400 -0.092 0.000 0.845 28 E CB -0.080 29.565 29.700 -0.091 0.000 0.782 28 E HN 0.549 nan 8.360 nan 0.000 0.491 29 N N 1.218 119.857 118.700 -0.101 0.000 2.757 29 N HA 0.084 4.822 4.740 -0.004 0.000 0.296 29 N C -2.160 173.298 175.510 -0.087 0.000 1.874 29 N CA -0.802 52.196 53.050 -0.087 0.000 0.885 29 N CB 1.161 39.588 38.487 -0.099 0.000 1.242 29 N HN 0.083 nan 8.380 nan 0.000 0.488 30 P HA -0.150 nan 4.420 nan 0.000 0.219 30 P C 0.739 178.004 177.300 -0.058 0.000 1.146 30 P CA 1.359 64.421 63.100 -0.062 0.000 0.808 30 P CB 0.290 31.960 31.700 -0.049 0.000 0.779 31 D N -1.424 118.939 120.400 -0.062 0.000 2.347 31 D HA -0.047 4.591 4.640 -0.004 0.000 0.213 31 D C 1.604 177.837 176.300 -0.111 0.000 0.985 31 D CA 0.363 54.321 54.000 -0.069 0.000 0.879 31 D CB -0.292 40.475 40.800 -0.055 0.000 0.919 31 D HN 0.134 nan 8.370 nan 0.000 0.526 32 L N -0.224 120.929 121.223 -0.117 0.000 2.766 32 L HA 0.420 4.758 4.340 -0.004 0.000 0.241 32 L C 0.210 177.020 176.870 -0.101 0.000 1.080 32 L CA 0.217 54.968 54.840 -0.148 0.000 0.909 32 L CB 0.663 42.621 42.059 -0.168 0.000 1.277 32 L HN -0.083 nan 8.230 nan 0.000 0.510 33 I N -0.600 119.916 120.570 -0.091 0.000 2.545 33 I HA 0.407 4.575 4.170 -0.004 0.000 0.292 33 I C -0.412 175.664 176.117 -0.068 0.000 1.040 33 I CA -0.501 60.751 61.300 -0.081 0.000 1.068 33 I CB 2.120 40.047 38.000 -0.122 0.000 1.251 33 I HN 0.005 nan 8.210 nan 0.000 0.424 34 S N 6.414 122.093 115.700 -0.036 0.000 2.526 34 S HA 0.656 5.123 4.470 -0.004 0.000 0.293 34 S C -0.914 173.691 174.600 0.008 0.000 1.092 34 S CA -0.863 57.331 58.200 -0.011 0.000 0.980 34 S CB 2.676 65.890 63.200 0.024 0.000 1.048 34 S HN 0.696 nan 8.310 nan 0.000 0.483 35 R N 1.660 122.163 120.500 0.005 0.000 2.599 35 R HA 0.654 4.991 4.340 -0.004 0.000 0.295 35 R C -0.870 175.489 176.300 0.100 0.000 0.963 35 R CA -0.194 55.925 56.100 0.031 0.000 0.883 35 R CB 1.746 32.011 30.300 -0.059 0.000 1.171 35 R HN 1.033 nan 8.270 nan 0.000 0.450 36 T N -0.309 114.342 114.554 0.162 0.000 2.864 36 T HA 0.788 5.136 4.350 -0.004 0.000 0.289 36 T C -0.932 173.902 174.700 0.222 0.000 1.082 36 T CA -0.871 61.337 62.100 0.180 0.000 1.009 36 T CB 1.903 70.872 68.868 0.169 0.000 1.234 36 T HN 0.569 nan 8.240 nan 0.000 0.526 37 A N 1.029 123.943 122.820 0.156 0.000 2.318 37 A HA 0.693 5.011 4.320 -0.004 0.000 0.317 37 A C 0.805 178.412 177.584 0.040 0.000 1.159 37 A CA -1.122 50.944 52.037 0.049 0.000 0.799 37 A CB 0.178 19.157 19.000 -0.035 0.000 1.194 37 A HN 1.167 nan 8.150 nan 0.000 0.479 38 I N 0.022 120.599 120.570 0.012 0.000 3.883 38 I HA 0.587 4.755 4.170 -0.004 0.000 0.326 38 I C 0.598 176.734 176.117 0.031 0.000 1.283 38 I CA 0.339 61.667 61.300 0.047 0.000 1.161 38 I CB 0.047 38.059 38.000 0.021 0.000 1.012 38 I HN 0.726 nan 8.210 nan 0.000 0.421 39 G N 0.878 109.669 108.800 -0.014 0.000 2.327 39 G HA2 0.374 4.332 3.960 -0.004 0.000 0.291 39 G HA3 0.374 4.332 3.960 -0.004 0.000 0.291 39 G C -0.988 173.875 174.900 -0.063 0.000 1.290 39 G CA -0.093 44.991 45.100 -0.026 0.000 0.857 39 G HN 0.267 nan 8.290 nan 0.000 0.520 40 T N -1.953 112.567 114.554 -0.057 0.000 2.916 40 T HA 0.775 5.123 4.350 -0.004 0.000 0.292 40 T C 0.595 175.260 174.700 -0.059 0.000 1.055 40 T CA 0.296 62.354 62.100 -0.070 0.000 1.009 40 T CB 1.495 70.329 68.868 -0.056 0.000 1.118 40 T HN 1.581 nan 8.240 nan 0.000 0.497 41 T N -0.479 114.036 114.554 -0.065 0.000 2.788 41 T HA 0.338 4.686 4.350 -0.004 0.000 0.280 41 T C 0.904 175.623 174.700 0.031 0.000 0.984 41 T CA -0.754 61.331 62.100 -0.026 0.000 0.972 41 T CB 0.216 69.052 68.868 -0.055 0.000 1.039 41 T HN 0.507 nan 8.240 nan 0.000 0.530 42 F N 0.574 120.487 119.950 -0.062 0.000 2.192 42 F HA 0.046 4.571 4.527 -0.004 0.000 0.301 42 F C 1.583 177.359 175.800 -0.039 0.000 1.079 42 F CA 1.388 59.361 58.000 -0.045 0.000 1.303 42 F CB -0.348 38.631 39.000 -0.035 0.000 1.024 42 F HN 0.425 nan 8.300 nan 0.000 0.494 43 L N -0.557 120.668 121.223 0.003 0.000 2.700 43 L HA 0.319 4.657 4.340 -0.004 0.000 0.234 43 L C 1.546 178.374 176.870 -0.069 0.000 1.156 43 L CA 0.480 55.278 54.840 -0.070 0.000 0.946 43 L CB -0.634 41.443 42.059 0.029 0.000 1.216 43 L HN 0.348 nan 8.230 nan 0.000 0.493 44 G N -0.020 108.734 108.800 -0.075 0.000 2.143 44 G HA2 -0.250 3.708 3.960 -0.004 0.000 0.249 44 G HA3 -0.250 3.708 3.960 -0.004 0.000 0.249 44 G C 0.159 175.047 174.900 -0.019 0.000 0.981 44 G CA -0.253 44.816 45.100 -0.053 0.000 0.665 44 G HN 0.398 nan 8.290 nan 0.000 0.528 45 N N 0.548 119.229 118.700 -0.032 0.000 2.525 45 N HA 0.203 4.941 4.740 -0.004 0.000 0.271 45 N C 0.098 175.573 175.510 -0.058 0.000 1.194 45 N CA -0.090 52.958 53.050 -0.003 0.000 0.964 45 N CB 0.352 38.759 38.487 -0.132 0.000 1.126 45 N HN 0.476 nan 8.380 nan 0.000 0.452 46 N N 0.874 119.556 118.700 -0.031 0.000 2.430 46 N HA 0.217 4.955 4.740 -0.004 0.000 0.265 46 N C -0.225 175.008 175.510 -0.462 0.000 1.100 46 N CA -0.238 52.631 53.050 -0.302 0.000 0.961 46 N CB 1.045 39.244 38.487 -0.480 0.000 1.075 46 N HN 0.367 nan 8.380 nan 0.000 0.478 47 I N 3.943 124.319 120.570 -0.323 0.000 2.311 47 I HA 0.073 4.241 4.170 -0.004 0.000 0.297 47 I C -0.391 175.629 176.117 -0.162 0.000 1.131 47 I CA -0.326 60.859 61.300 -0.192 0.000 1.289 47 I CB -0.543 37.397 38.000 -0.100 0.000 1.446 47 I HN 0.372 nan 8.210 nan 0.000 0.524 48 Y N 6.012 126.436 120.300 0.207 0.000 2.336 48 Y HA 0.422 4.970 4.550 -0.004 0.000 0.331 48 Y C 0.017 175.978 175.900 0.103 0.000 1.211 48 Y CA -0.563 57.634 58.100 0.161 0.000 1.346 48 Y CB 0.742 39.322 38.460 0.199 0.000 1.271 48 Y HN 0.406 nan 8.280 nan 0.000 0.538 49 L N 3.966 125.323 121.223 0.225 0.000 2.409 49 L HA 0.570 4.908 4.340 -0.004 0.000 0.272 49 L C -1.651 175.295 176.870 0.127 0.000 0.980 49 L CA -0.482 54.417 54.840 0.098 0.000 0.826 49 L CB 1.253 43.275 42.059 -0.062 0.000 1.268 49 L HN 0.537 nan 8.230 nan 0.000 0.407 50 L N 4.316 125.600 121.223 0.102 0.000 2.309 50 L HA 0.542 4.880 4.340 -0.004 0.000 0.282 50 L C -0.195 176.738 176.870 0.104 0.000 1.036 50 L CA -0.605 54.276 54.840 0.070 0.000 0.806 50 L CB 1.502 43.568 42.059 0.013 0.000 1.220 50 L HN 0.575 nan 8.230 nan 0.000 0.429 51 K N 2.868 123.315 120.400 0.078 0.000 2.334 51 K HA 0.494 4.812 4.320 -0.004 0.000 0.265 51 K C -1.365 175.224 176.600 -0.019 0.000 1.039 51 K CA -0.499 55.790 56.287 0.004 0.000 0.920 51 K CB 1.199 33.718 32.500 0.033 0.000 1.160 51 K HN 0.370 nan 8.250 nan 0.000 0.451 52 V N 3.365 123.289 119.914 0.017 0.000 2.370 52 V HA 0.803 4.920 4.120 -0.004 0.000 0.279 52 V C 0.458 176.600 176.094 0.080 0.000 1.029 52 V CA -0.237 62.103 62.300 0.067 0.000 0.870 52 V CB 0.891 32.812 31.823 0.163 0.000 0.984 52 V HN 1.018 nan 8.190 nan 0.000 0.451 53 G N 4.051 112.846 108.800 -0.008 0.000 2.352 53 G HA2 0.224 4.182 3.960 -0.004 0.000 0.302 53 G HA3 0.224 4.182 3.960 -0.004 0.000 0.302 53 G C -1.610 173.216 174.900 -0.124 0.000 1.370 53 G CA -1.059 44.017 45.100 -0.040 0.000 0.918 53 G HN 0.365 nan 8.290 nan 0.000 0.610 54 K N 1.382 121.695 120.400 -0.146 0.000 2.316 54 K HA 0.398 4.715 4.320 -0.004 0.000 0.289 54 K C -2.359 174.202 176.600 -0.065 0.000 1.070 54 K CA -1.624 54.579 56.287 -0.140 0.000 0.928 54 K CB 1.163 33.593 32.500 -0.118 0.000 1.039 54 K HN 0.202 nan 8.250 nan 0.000 0.480 55 P HA 0.104 nan 4.420 nan 0.000 0.265 55 P C -0.067 177.227 177.300 -0.011 0.000 1.193 55 P CA 0.027 63.112 63.100 -0.025 0.000 0.765 55 P CB 0.813 32.502 31.700 -0.018 0.000 0.823 56 G N 2.565 111.364 108.800 -0.001 0.000 2.608 56 G HA2 0.583 4.541 3.960 -0.004 0.000 0.291 56 G HA3 0.583 4.541 3.960 -0.004 0.000 0.291 56 G C -3.121 171.786 174.900 0.013 0.000 1.425 56 G CA -0.979 44.124 45.100 0.006 0.000 0.787 56 G HN 0.359 nan 8.290 nan 0.000 0.484 57 P HA 0.226 nan 4.420 nan 0.000 0.279 57 P C -0.281 177.031 177.300 0.020 0.000 1.239 57 P CA -0.237 62.874 63.100 0.018 0.000 0.789 57 P CB 0.578 32.287 31.700 0.014 0.000 0.933 58 N N -0.298 118.417 118.700 0.025 0.000 2.699 58 N HA -0.219 4.518 4.740 -0.004 0.000 0.256 58 N C -0.570 174.957 175.510 0.028 0.000 0.993 58 N CA 0.735 53.802 53.050 0.028 0.000 0.759 58 N CB -1.608 36.892 38.487 0.022 0.000 0.906 58 N HN 0.494 nan 8.380 nan 0.000 0.541 59 K N 0.720 121.138 120.400 0.030 0.000 2.218 59 K HA 0.306 4.624 4.320 -0.004 0.000 0.276 59 K C -1.822 174.798 176.600 0.033 0.000 1.022 59 K CA -1.571 54.729 56.287 0.022 0.000 0.946 59 K CB 0.798 33.301 32.500 0.004 0.000 1.000 59 K HN 0.132 nan 8.250 nan 0.000 0.468 60 P HA 0.217 nan 4.420 nan 0.000 0.276 60 P C -1.312 176.001 177.300 0.021 0.000 1.261 60 P CA -0.465 62.657 63.100 0.037 0.000 0.800 60 P CB 1.222 32.936 31.700 0.022 0.000 1.066 61 A N 0.730 123.590 122.820 0.066 0.000 2.593 61 A HA 0.760 5.078 4.320 -0.004 0.000 0.290 61 A C -1.172 176.471 177.584 0.099 0.000 1.126 61 A CA -0.745 51.327 52.037 0.059 0.000 0.695 61 A CB 1.200 20.334 19.000 0.223 0.000 1.290 61 A HN 0.437 nan 8.150 nan 0.000 0.414 62 I N 0.659 121.257 120.570 0.046 0.000 2.466 62 I HA 0.370 4.538 4.170 -0.004 0.000 0.289 62 I C -1.395 174.928 176.117 0.344 0.000 1.026 62 I CA -0.238 61.143 61.300 0.134 0.000 1.078 62 I CB 1.835 39.771 38.000 -0.106 0.000 1.249 62 I HN 0.665 nan 8.210 nan 0.000 0.429 63 F N 7.871 128.019 119.950 0.329 0.000 2.411 63 F HA 0.616 5.140 4.527 -0.004 0.000 0.352 63 F C -0.363 175.553 175.800 0.194 0.000 1.123 63 F CA -0.488 57.742 58.000 0.384 0.000 1.044 63 F CB 1.255 40.549 39.000 0.490 0.000 1.135 63 F HN 0.380 nan 8.300 nan 0.000 0.461 64 M N 6.873 126.347 119.600 -0.210 0.000 2.327 64 M HA 0.346 4.824 4.480 -0.004 0.000 0.298 64 M C -2.063 174.092 176.300 -0.243 0.000 1.065 64 M CA -0.471 54.720 55.300 -0.181 0.000 0.916 64 M CB 1.518 33.990 32.600 -0.213 0.000 1.630 64 M HN 0.713 nan 8.290 nan 0.000 0.442 65 D N 3.247 123.625 120.400 -0.037 0.000 2.490 65 D HA 0.746 5.384 4.640 -0.004 0.000 0.232 65 D C -1.410 174.913 176.300 0.039 0.000 1.053 65 D CA -0.466 53.580 54.000 0.075 0.000 0.914 65 D CB 1.926 42.951 40.800 0.376 0.000 1.431 65 D HN 0.650 nan 8.370 nan 0.000 0.483 66 c N -0.693 117.923 118.600 0.027 0.000 3.080 66 c HA 0.888 5.455 4.570 -0.004 0.000 0.307 66 c C 0.932 174.917 174.090 -0.175 0.000 1.311 66 c CA -0.048 56.239 56.329 -0.071 0.000 1.533 66 c CB 1.010 43.494 42.510 -0.044 0.000 1.970 66 c HN 1.183 nan 8.230 nan 0.000 0.467 67 G N 0.439 108.984 108.800 -0.425 0.000 2.198 67 G HA2 -0.273 3.685 3.960 -0.004 0.000 0.257 67 G HA3 -0.273 3.685 3.960 -0.004 0.000 0.257 67 G C 0.234 175.109 174.900 -0.042 0.000 1.042 67 G CA 0.525 45.302 45.100 -0.538 0.000 0.791 67 G HN 0.677 nan 8.290 nan 0.000 0.502 68 F N 0.340 120.179 119.950 -0.186 0.000 2.113 68 F HA 0.153 4.678 4.527 -0.004 0.000 0.297 68 F C 1.902 177.713 175.800 0.018 0.000 1.103 68 F CA 1.632 59.564 58.000 -0.113 0.000 1.248 68 F CB 0.033 38.872 39.000 -0.268 0.000 0.999 68 F HN 0.440 nan 8.300 nan 0.000 0.475 69 H N -1.440 117.854 119.070 0.374 0.000 2.519 69 H HA 0.433 4.987 4.556 -0.004 0.000 0.316 69 H C 0.981 176.530 175.328 0.367 0.000 1.065 69 H CA -0.265 55.977 56.048 0.323 0.000 1.264 69 H CB 1.577 31.530 29.762 0.320 0.000 1.413 69 H HN 0.146 nan 8.280 nan 0.000 0.465 70 A N 4.024 127.144 122.820 0.499 0.000 1.903 70 A HA -0.266 4.052 4.320 -0.004 0.000 0.219 70 A C 2.192 180.169 177.584 0.654 0.000 1.191 70 A CA 1.948 54.353 52.037 0.614 0.000 0.638 70 A CB -0.405 18.959 19.000 0.608 0.000 0.823 70 A HN 0.895 nan 8.150 nan 0.000 0.451 71 R N 0.037 120.717 120.500 0.299 0.000 2.276 71 R HA 0.049 4.387 4.340 -0.004 0.000 0.203 71 R C -0.028 176.333 176.300 0.102 0.000 1.017 71 R CA 0.960 57.082 56.100 0.036 0.000 1.010 71 R CB -0.344 29.739 30.300 -0.362 0.000 0.900 71 R HN 0.507 nan 8.270 nan 0.000 0.469 72 E N 1.141 121.580 120.200 0.398 0.000 2.346 72 E HA -0.026 4.322 4.350 -0.004 0.000 0.317 72 E C -0.205 176.833 176.600 0.730 0.000 1.404 72 E CA -0.478 56.263 56.400 0.569 0.000 1.534 72 E CB -0.059 29.980 29.700 0.564 0.000 1.309 72 E HN 0.353 nan 8.360 nan 0.000 0.499 73 W N 0.324 121.789 121.300 0.275 0.000 2.313 73 W HA -0.208 4.450 4.660 -0.004 0.000 0.293 73 W C 1.806 178.552 176.519 0.379 0.000 1.216 73 W CA 0.277 57.718 57.345 0.161 0.000 1.223 73 W CB -0.620 28.552 29.460 -0.481 0.000 1.138 73 W HN 0.416 nan 8.180 nan 0.000 0.535 74 I N -0.009 120.925 120.570 0.606 0.000 2.567 74 I HA -0.236 3.932 4.170 -0.004 0.000 0.257 74 I C 2.599 179.015 176.117 0.499 0.000 1.184 74 I CA 1.700 63.363 61.300 0.604 0.000 1.451 74 I CB -0.855 37.415 38.000 0.451 0.000 1.089 74 I HN -0.117 nan 8.210 nan 0.000 0.441 75 S N 0.034 116.014 115.700 0.467 0.000 2.343 75 S HA -0.267 4.200 4.470 -0.004 0.000 0.219 75 S C 2.093 176.844 174.600 0.251 0.000 1.033 75 S CA 1.862 60.239 58.200 0.295 0.000 1.014 75 S CB -0.466 62.822 63.200 0.147 0.000 0.915 75 S HN 0.658 nan 8.310 nan 0.000 0.435 76 H N 1.502 120.692 119.070 0.200 0.000 2.319 76 H HA 0.045 4.598 4.556 -0.004 0.000 0.297 76 H C 2.470 177.883 175.328 0.142 0.000 1.097 76 H CA 1.615 57.711 56.048 0.079 0.000 1.285 76 H CB -0.951 28.736 29.762 -0.126 0.000 1.368 76 H HN 0.499 nan 8.280 nan 0.000 0.495 77 A N 0.559 123.631 122.820 0.420 0.000 1.917 77 A HA -0.226 4.092 4.320 -0.004 0.000 0.219 77 A C 2.237 180.029 177.584 0.347 0.000 1.182 77 A CA 1.766 54.013 52.037 0.350 0.000 0.633 77 A CB -1.070 18.189 19.000 0.431 0.000 0.819 77 A HN 0.451 nan 8.150 nan 0.000 0.448 78 F N 0.054 120.146 119.950 0.236 0.000 2.186 78 F HA -0.181 4.344 4.527 -0.004 0.000 0.299 78 F C 2.425 178.381 175.800 0.262 0.000 1.090 78 F CA 1.365 59.502 58.000 0.228 0.000 1.307 78 F CB -0.648 38.434 39.000 0.136 0.000 1.019 78 F HN 0.288 nan 8.300 nan 0.000 0.489 79 c N 0.465 119.123 118.600 0.096 0.000 2.425 79 c HA -0.196 4.372 4.570 -0.004 0.000 0.277 79 c C 2.717 176.855 174.090 0.079 0.000 1.280 79 c CA 1.460 57.788 56.329 -0.002 0.000 1.744 79 c CB -1.221 41.332 42.510 0.072 0.000 1.989 79 c HN 0.572 nan 8.230 nan 0.000 0.491 80 Q N -1.390 118.440 119.800 0.051 0.000 2.123 80 Q HA -0.164 4.174 4.340 -0.004 0.000 0.199 80 Q C 2.242 178.468 176.000 0.377 0.000 0.966 80 Q CA 1.283 57.098 55.803 0.019 0.000 0.845 80 Q CB -0.267 28.202 28.738 -0.448 0.000 0.907 80 Q HN 0.823 nan 8.270 nan 0.000 0.439 81 W N 0.660 122.026 121.300 0.110 0.000 2.358 81 W HA -0.240 4.418 4.660 -0.003 0.000 0.303 81 W C 1.769 178.202 176.519 -0.143 0.000 1.208 81 W CA 1.212 58.564 57.345 0.012 0.000 1.274 81 W CB -0.435 29.025 29.460 -0.000 0.000 1.138 81 W HN 0.163 nan 8.180 nan 0.000 0.515 82 F N 1.188 121.016 119.950 -0.203 0.000 2.095 82 F HA -0.285 4.240 4.527 -0.003 0.000 0.298 82 F C 2.256 177.940 175.800 -0.193 0.000 1.104 82 F CA 2.776 60.578 58.000 -0.331 0.000 1.232 82 F CB -0.887 37.748 39.000 -0.607 0.000 0.987 82 F HN -0.306 nan 8.300 nan 0.000 0.475 83 V N 1.064 121.061 119.914 0.139 0.000 2.287 83 V HA -0.325 3.793 4.120 -0.004 0.000 0.248 83 V C 2.573 178.633 176.094 -0.058 0.000 1.053 83 V CA 2.347 64.717 62.300 0.117 0.000 1.027 83 V CB -0.876 31.161 31.823 0.357 0.000 0.646 83 V HN 0.364 nan 8.190 nan 0.000 0.447 84 R N -0.072 120.369 120.500 -0.098 0.000 2.096 84 R HA -0.212 4.126 4.340 -0.004 0.000 0.235 84 R C 2.254 178.330 176.300 -0.373 0.000 1.127 84 R CA 1.757 57.672 56.100 -0.307 0.000 0.968 84 R CB -0.151 29.681 30.300 -0.781 0.000 0.861 84 R HN 0.448 nan 8.270 nan 0.000 0.440 85 E N 0.444 120.369 120.200 -0.458 0.000 2.077 85 E HA -0.132 4.216 4.350 -0.004 0.000 0.193 85 E C 1.782 178.205 176.600 -0.295 0.000 0.989 85 E CA 1.585 57.755 56.400 -0.384 0.000 0.800 85 E CB -0.331 29.151 29.700 -0.365 0.000 0.746 85 E HN 0.471 nan 8.360 nan 0.000 0.452 86 A N 0.341 122.931 122.820 -0.384 0.000 1.865 86 A HA -0.208 4.110 4.320 -0.004 0.000 0.217 86 A C 2.484 180.021 177.584 -0.079 0.000 1.191 86 A CA 2.460 54.345 52.037 -0.252 0.000 0.623 86 A CB -1.089 17.741 19.000 -0.283 0.000 0.826 86 A HN 0.267 nan 8.150 nan 0.000 0.444 87 V N -2.464 117.394 119.914 -0.094 0.000 2.667 87 V HA -0.050 4.067 4.120 -0.004 0.000 0.252 87 V C 2.182 178.279 176.094 0.006 0.000 1.065 87 V CA 1.718 64.001 62.300 -0.028 0.000 1.083 87 V CB -0.730 31.060 31.823 -0.055 0.000 0.692 87 V HN 0.433 nan 8.190 nan 0.000 0.468 88 L N 1.392 122.578 121.223 -0.063 0.000 2.179 88 L HA -0.026 4.312 4.340 -0.004 0.000 0.208 88 L C 2.683 179.569 176.870 0.025 0.000 1.096 88 L CA 1.870 56.674 54.840 -0.059 0.000 0.779 88 L CB -0.468 41.496 42.059 -0.158 0.000 0.922 88 L HN 0.658 nan 8.230 nan 0.000 0.443 89 T N -4.760 109.819 114.554 0.043 0.000 3.040 89 T HA -0.037 4.311 4.350 -0.004 0.000 0.250 89 T C 0.495 175.290 174.700 0.159 0.000 1.058 89 T CA -0.337 61.832 62.100 0.114 0.000 0.988 89 T CB -0.306 68.576 68.868 0.023 0.000 0.993 89 T HN 0.074 nan 8.240 nan 0.000 0.519 90 Y N 2.459 122.785 120.300 0.043 0.000 2.620 90 Y HA 0.384 4.932 4.550 -0.004 0.000 0.330 90 Y C 1.474 177.323 175.900 -0.086 0.000 1.186 90 Y CA 0.821 58.912 58.100 -0.014 0.000 1.467 90 Y CB -0.096 38.353 38.460 -0.019 0.000 1.262 90 Y HN 0.410 nan 8.280 nan 0.000 0.550 91 G N 3.704 111.930 108.800 -0.956 0.000 2.241 91 G HA2 -0.368 3.590 3.960 -0.004 0.000 0.244 91 G HA3 -0.368 3.590 3.960 -0.004 0.000 0.244 91 G C 0.458 174.838 174.900 -0.867 0.000 0.998 91 G CA 0.671 45.204 45.100 -0.945 0.000 0.621 91 G HN 0.705 nan 8.290 nan 0.000 0.519 92 Y N -0.085 120.079 120.300 -0.227 0.000 2.607 92 Y HA 0.444 4.992 4.550 -0.004 0.000 0.276 92 Y C 1.327 177.140 175.900 -0.145 0.000 1.117 92 Y CA 0.393 58.401 58.100 -0.154 0.000 1.273 92 Y CB 0.602 38.996 38.460 -0.110 0.000 1.282 92 Y HN 0.190 nan 8.280 nan 0.000 0.514 93 E N 1.440 121.638 120.200 -0.002 0.000 2.134 93 E HA 0.126 4.474 4.350 -0.004 0.000 0.278 93 E C 0.807 177.311 176.600 -0.159 0.000 0.959 93 E CA 0.265 56.632 56.400 -0.054 0.000 0.783 93 E CB 1.626 31.317 29.700 -0.015 0.000 1.095 93 E HN 0.342 nan 8.360 nan 0.000 0.399 94 S N 4.908 120.475 115.700 -0.222 0.000 2.374 94 S HA -0.229 4.238 4.470 -0.004 0.000 0.227 94 S C 1.518 175.874 174.600 -0.408 0.000 1.037 94 S CA 1.127 59.134 58.200 -0.322 0.000 1.024 94 S CB -0.386 62.599 63.200 -0.359 0.000 0.861 94 S HN 0.627 nan 8.310 nan 0.000 0.456 95 H N 0.615 119.494 119.070 -0.318 0.000 2.293 95 H HA 0.047 4.601 4.556 -0.003 0.000 0.300 95 H C 2.237 176.963 175.328 -1.004 0.000 1.082 95 H CA 1.913 57.568 56.048 -0.655 0.000 1.308 95 H CB -0.689 28.715 29.762 -0.595 0.000 1.375 95 H HN 0.478 nan 8.280 nan 0.000 0.495 96 M N 0.759 120.087 119.600 -0.453 0.000 2.159 96 M HA -0.124 4.354 4.480 -0.004 0.000 0.263 96 M C 2.045 178.365 176.300 0.034 0.000 1.063 96 M CA 1.511 56.712 55.300 -0.165 0.000 1.110 96 M CB -0.509 32.099 32.600 0.013 0.000 1.374 96 M HN 0.074 nan 8.290 nan 0.000 0.411 97 T N 0.192 114.712 114.554 -0.057 0.000 2.746 97 T HA -0.183 4.165 4.350 -0.004 0.000 0.267 97 T C 1.663 176.421 174.700 0.097 0.000 1.039 97 T CA 1.719 63.810 62.100 -0.016 0.000 1.142 97 T CB -0.375 68.299 68.868 -0.323 0.000 0.866 97 T HN 0.652 nan 8.240 nan 0.000 0.444 98 E N 0.503 120.674 120.200 -0.048 0.000 2.072 98 E HA -0.120 4.228 4.350 -0.004 0.000 0.191 98 E C 1.872 178.594 176.600 0.204 0.000 0.985 98 E CA 0.978 57.388 56.400 0.017 0.000 0.801 98 E CB -0.330 29.323 29.700 -0.080 0.000 0.750 98 E HN 0.637 nan 8.360 nan 0.000 0.452 99 F N 0.144 120.191 119.950 0.161 0.000 2.075 99 F HA -0.188 4.337 4.527 -0.003 0.000 0.297 99 F C 2.321 178.201 175.800 0.134 0.000 1.113 99 F CA -0.049 58.047 58.000 0.160 0.000 1.218 99 F CB -0.072 39.115 39.000 0.312 0.000 0.984 99 F HN 0.130 nan 8.300 nan 0.000 0.472 100 L N 0.339 121.806 121.223 0.407 0.000 2.201 100 L HA -0.166 4.172 4.340 -0.004 0.000 0.212 100 L C 1.883 178.827 176.870 0.123 0.000 1.105 100 L CA 1.371 56.352 54.840 0.235 0.000 0.775 100 L CB -1.254 40.897 42.059 0.154 0.000 0.913 100 L HN 0.065 nan 8.230 nan 0.000 0.440 101 N N -0.512 118.304 118.700 0.194 0.000 2.207 101 N HA -0.117 4.621 4.740 -0.004 0.000 0.182 101 N C 1.768 177.327 175.510 0.081 0.000 1.020 101 N CA 0.867 53.997 53.050 0.134 0.000 0.858 101 N CB 0.090 38.668 38.487 0.152 0.000 0.991 101 N HN 0.182 nan 8.380 nan 0.000 0.427 102 K N 0.036 120.495 120.400 0.098 0.000 2.137 102 K HA 0.131 4.448 4.320 -0.004 0.000 0.202 102 K C 0.333 176.946 176.600 0.022 0.000 1.052 102 K CA 0.510 56.835 56.287 0.064 0.000 0.961 102 K CB 0.042 32.594 32.500 0.087 0.000 0.741 102 K HN 0.175 nan 8.250 nan 0.000 0.452 103 L N -2.725 118.498 121.223 -0.001 0.000 2.303 103 L HA 0.620 4.958 4.340 -0.004 0.000 0.256 103 L C -1.203 175.597 176.870 -0.116 0.000 1.034 103 L CA -1.088 53.701 54.840 -0.084 0.000 0.832 103 L CB 1.391 43.344 42.059 -0.177 0.000 1.403 103 L HN -0.308 nan 8.230 nan 0.000 0.419 104 D N 0.589 120.892 120.400 -0.162 0.000 2.308 104 D HA 0.430 5.067 4.640 -0.004 0.000 0.242 104 D C -1.337 174.817 176.300 -0.243 0.000 1.059 104 D CA 0.249 54.139 54.000 -0.184 0.000 0.830 104 D CB 1.728 42.379 40.800 -0.247 0.000 1.161 104 D HN 0.405 nan 8.370 nan 0.000 0.494 105 F N 1.995 121.882 119.950 -0.104 0.000 2.371 105 F HA 0.215 4.739 4.527 -0.004 0.000 0.363 105 F C 0.194 175.909 175.800 -0.140 0.000 1.122 105 F CA -0.707 57.264 58.000 -0.049 0.000 1.129 105 F CB 0.568 39.635 39.000 0.111 0.000 1.173 105 F HN 0.240 nan 8.300 nan 0.000 0.489 106 Y N 3.679 124.073 120.300 0.156 0.000 2.504 106 Y HA 0.365 4.913 4.550 -0.003 0.000 0.351 106 Y C -0.127 175.572 175.900 -0.336 0.000 0.988 106 Y CA -0.674 57.390 58.100 -0.061 0.000 1.239 106 Y CB 0.714 39.166 38.460 -0.013 0.000 1.128 106 Y HN 0.132 nan 8.280 nan 0.000 0.525 107 V N 6.502 126.377 119.914 -0.065 0.000 2.347 107 V HA 0.205 4.323 4.120 -0.004 0.000 0.280 107 V C -0.260 175.775 176.094 -0.099 0.000 1.021 107 V CA -0.833 61.385 62.300 -0.137 0.000 0.847 107 V CB 1.527 33.340 31.823 -0.017 0.000 0.990 107 V HN 0.598 nan 8.190 nan 0.000 0.444 108 L N 8.371 129.501 121.223 -0.154 0.000 2.283 108 L HA 0.398 4.736 4.340 -0.004 0.000 0.281 108 L C -1.532 175.386 176.870 0.081 0.000 1.033 108 L CA -1.880 52.958 54.840 -0.004 0.000 0.848 108 L CB 2.101 44.182 42.059 0.037 0.000 1.226 108 L HN 0.433 nan 8.230 nan 0.000 0.429 109 P HA -0.162 nan 4.420 nan 0.000 0.215 109 P C -0.493 176.891 177.300 0.140 0.000 1.163 109 P CA 1.088 64.320 63.100 0.220 0.000 0.894 109 P CB 0.188 32.129 31.700 0.402 0.000 0.791 110 V N -0.278 119.742 119.914 0.177 0.000 2.610 110 V HA 0.122 4.240 4.120 -0.004 0.000 0.298 110 V C 0.782 176.867 176.094 -0.014 0.000 1.067 110 V CA -0.496 61.829 62.300 0.042 0.000 0.894 110 V CB 1.979 33.870 31.823 0.113 0.000 1.015 110 V HN -0.017 nan 8.190 nan 0.000 0.432 111 L N 3.355 124.552 121.223 -0.043 0.000 2.071 111 L HA 0.227 4.565 4.340 -0.004 0.000 0.201 111 L C 1.273 178.062 176.870 -0.136 0.000 1.076 111 L CA 1.800 56.587 54.840 -0.089 0.000 0.755 111 L CB -0.101 41.852 42.059 -0.177 0.000 0.915 111 L HN 0.847 nan 8.230 nan 0.000 0.445 112 N N 1.206 119.852 118.700 -0.090 0.000 3.124 112 N HA 0.061 4.799 4.740 -0.004 0.000 0.284 112 N C 1.105 176.634 175.510 0.031 0.000 1.209 112 N CA 0.098 53.141 53.050 -0.011 0.000 1.149 112 N CB -0.309 38.233 38.487 0.091 0.000 1.434 112 N HN 0.310 nan 8.380 nan 0.000 0.529 113 I N 0.165 120.641 120.570 -0.156 0.000 2.179 113 I HA -0.248 3.920 4.170 -0.004 0.000 0.242 113 I C 1.265 177.320 176.117 -0.103 0.000 1.088 113 I CA 0.958 62.062 61.300 -0.327 0.000 1.357 113 I CB -0.008 37.455 38.000 -0.896 0.000 1.051 113 I HN 0.258 nan 8.210 nan 0.000 0.409 114 D N 0.989 121.363 120.400 -0.044 0.000 2.178 114 D HA -0.140 4.498 4.640 -0.004 0.000 0.201 114 D C 2.220 178.609 176.300 0.148 0.000 0.980 114 D CA 1.576 55.603 54.000 0.045 0.000 0.842 114 D CB -0.615 40.222 40.800 0.061 0.000 0.948 114 D HN 0.441 nan 8.370 nan 0.000 0.472 115 G N -0.565 108.381 108.800 0.243 0.000 2.430 115 G HA2 -0.262 3.696 3.960 -0.004 0.000 0.216 115 G HA3 -0.262 3.696 3.960 -0.004 0.000 0.216 115 G C 1.525 176.735 174.900 0.518 0.000 1.146 115 G CA 0.150 45.515 45.100 0.441 0.000 0.793 115 G HN 0.226 nan 8.290 nan 0.000 0.537 116 Y N 1.347 121.828 120.300 0.302 0.000 2.200 116 Y HA -0.015 4.533 4.550 -0.004 0.000 0.290 116 Y C 2.539 178.654 175.900 0.359 0.000 1.137 116 Y CA 0.946 59.242 58.100 0.327 0.000 1.163 116 Y CB -0.236 38.350 38.460 0.211 0.000 0.988 116 Y HN 0.167 nan 8.280 nan 0.000 0.518 117 I N -1.209 119.499 120.570 0.230 0.000 2.208 117 I HA -0.376 3.792 4.170 -0.004 0.000 0.245 117 I C 2.047 178.285 176.117 0.201 0.000 1.097 117 I CA 1.738 63.125 61.300 0.146 0.000 1.363 117 I CB -0.582 37.497 38.000 0.132 0.000 1.051 117 I HN 0.202 nan 8.210 nan 0.000 0.413 118 Y N 1.720 122.072 120.300 0.087 0.000 2.224 118 Y HA -0.294 4.254 4.550 -0.004 0.000 0.289 118 Y C 2.931 178.900 175.900 0.116 0.000 1.146 118 Y CA 2.014 60.123 58.100 0.016 0.000 1.182 118 Y CB -0.499 37.835 38.460 -0.210 0.000 0.983 118 Y HN 0.325 nan 8.280 nan 0.000 0.524 119 T N -4.128 110.605 114.554 0.298 0.000 2.962 119 T HA -0.211 4.137 4.350 -0.004 0.000 0.270 119 T C 1.546 176.356 174.700 0.183 0.000 1.088 119 T CA 1.192 63.450 62.100 0.263 0.000 1.127 119 T CB -0.723 68.419 68.868 0.456 0.000 0.883 119 T HN 0.446 nan 8.240 nan 0.000 0.493 120 W N 2.115 123.439 121.300 0.040 0.000 2.737 120 W HA 0.165 4.823 4.660 -0.004 0.000 0.262 120 W C 2.712 179.203 176.519 -0.047 0.000 1.282 120 W CA 1.029 58.372 57.345 -0.003 0.000 1.386 120 W CB 0.100 29.439 29.460 -0.202 0.000 1.099 120 W HN 0.493 nan 8.180 nan 0.000 0.621 121 T N -4.531 110.065 114.554 0.070 0.000 3.038 121 T HA 0.175 4.523 4.350 -0.004 0.000 0.244 121 T C 1.593 176.172 174.700 -0.202 0.000 1.016 121 T CA 0.502 62.576 62.100 -0.043 0.000 1.098 121 T CB 0.205 69.052 68.868 -0.036 0.000 0.954 121 T HN -0.235 nan 8.240 nan 0.000 0.469 122 K N 0.394 120.524 120.400 -0.449 0.000 2.494 122 K HA 0.316 4.634 4.320 -0.004 0.000 0.201 122 K C -0.076 176.305 176.600 -0.365 0.000 1.338 122 K CA 0.136 56.111 56.287 -0.521 0.000 0.935 122 K CB 0.230 32.144 32.500 -0.976 0.000 1.514 122 K HN 0.200 nan 8.250 nan 0.000 0.490 123 N N 1.483 119.947 118.700 -0.394 0.000 2.540 123 N HA 0.110 4.847 4.740 -0.004 0.000 0.275 123 N C 0.372 175.920 175.510 0.063 0.000 1.053 123 N CA 0.031 53.063 53.050 -0.029 0.000 0.876 123 N CB 1.715 40.353 38.487 0.253 0.000 1.284 123 N HN -0.160 nan 8.380 nan 0.000 0.518 124 R N 3.176 123.658 120.500 -0.030 0.000 2.193 124 R HA 0.124 4.462 4.340 -0.004 0.000 0.229 124 R C 0.937 177.178 176.300 -0.098 0.000 1.110 124 R CA 1.578 57.603 56.100 -0.125 0.000 0.988 124 R CB 0.014 30.158 30.300 -0.260 0.000 0.871 124 R HN 0.557 nan 8.270 nan 0.000 0.458 125 M N -0.412 119.190 119.600 0.003 0.000 2.475 125 M HA 0.087 4.565 4.480 -0.004 0.000 0.261 125 M C -0.396 175.919 176.300 0.025 0.000 1.177 125 M CA -0.311 54.971 55.300 -0.031 0.000 0.979 125 M CB -0.537 32.059 32.600 -0.007 0.000 1.482 125 M HN 0.173 nan 8.290 nan 0.000 0.484 126 W N 1.971 123.291 121.300 0.033 0.000 2.170 126 W HA 0.058 4.716 4.660 -0.004 0.000 0.336 126 W C 0.985 177.538 176.519 0.057 0.000 1.283 126 W CA 0.613 58.022 57.345 0.105 0.000 1.224 126 W CB 0.851 30.485 29.460 0.289 0.000 1.132 126 W HN 0.352 nan 8.180 nan 0.000 0.571 127 R N 2.639 122.740 120.500 -0.664 0.000 2.437 127 R HA 0.101 4.439 4.340 -0.004 0.000 0.184 127 R C 0.432 176.614 176.300 -0.197 0.000 0.850 127 R CA 0.017 55.907 56.100 -0.350 0.000 1.073 127 R CB 0.129 30.159 30.300 -0.450 0.000 1.336 127 R HN 0.308 nan 8.270 nan 0.000 0.640 128 K N 1.275 121.373 120.400 -0.503 0.000 2.332 128 K HA 0.101 4.419 4.320 -0.004 0.000 0.246 128 K C 0.360 177.145 176.600 0.308 0.000 1.066 128 K CA 0.383 56.632 56.287 -0.063 0.000 0.898 128 K CB 0.340 32.765 32.500 -0.126 0.000 1.192 128 K HN 0.209 nan 8.250 nan 0.000 0.509 129 T N -0.934 113.778 114.554 0.264 0.000 2.753 129 T HA 0.207 4.555 4.350 -0.004 0.000 0.309 129 T C 0.781 175.649 174.700 0.279 0.000 1.043 129 T CA -0.588 61.649 62.100 0.227 0.000 0.964 129 T CB 0.510 69.420 68.868 0.070 0.000 1.206 129 T HN 0.329 nan 8.240 nan 0.000 0.528 130 R N 0.443 120.983 120.500 0.068 0.000 2.613 130 R HA 0.275 4.613 4.340 -0.004 0.000 0.361 130 R C 0.602 176.743 176.300 -0.266 0.000 1.072 130 R CA -0.244 55.802 56.100 -0.089 0.000 1.089 130 R CB -0.248 29.963 30.300 -0.148 0.000 1.343 130 R HN 0.851 nan 8.270 nan 0.000 0.571 131 S N 0.224 115.618 115.700 -0.510 0.000 2.603 131 S HA 0.235 4.703 4.470 -0.004 0.000 0.268 131 S C 0.704 174.887 174.600 -0.696 0.000 1.317 131 S CA -0.451 56.944 58.200 -1.343 0.000 1.012 131 S CB 1.219 63.720 63.200 -1.165 0.000 0.926 131 S HN 0.253 nan 8.310 nan 0.000 0.539 132 T N 0.355 114.501 114.554 -0.680 0.000 2.899 132 T HA 0.475 4.823 4.350 -0.004 0.000 0.284 132 T C -0.474 174.152 174.700 -0.124 0.000 1.004 132 T CA -0.969 61.010 62.100 -0.202 0.000 1.043 132 T CB 0.237 69.105 68.868 -0.000 0.000 1.013 132 T HN 0.671 nan 8.240 nan 0.000 0.518 133 N N 0.257 118.925 118.700 -0.053 0.000 2.258 133 N HA 0.537 5.274 4.740 -0.004 0.000 0.299 133 N C -0.547 174.958 175.510 -0.009 0.000 1.047 133 N CA -0.570 52.470 53.050 -0.018 0.000 0.814 133 N CB 2.161 40.616 38.487 -0.052 0.000 1.413 133 N HN 0.989 nan 8.380 nan 0.000 0.478 134 A N 0.168 122.996 122.820 0.013 0.000 2.445 134 A HA 0.496 4.814 4.320 -0.004 0.000 0.242 134 A C 1.275 178.858 177.584 -0.002 0.000 1.075 134 A CA 0.713 52.757 52.037 0.013 0.000 0.777 134 A CB -0.404 18.610 19.000 0.025 0.000 1.013 134 A HN 0.967 nan 8.150 nan 0.000 0.493 135 G N -0.068 108.731 108.800 -0.002 0.000 2.187 135 G HA2 -0.046 3.912 3.960 -0.004 0.000 0.261 135 G HA3 -0.046 3.912 3.960 -0.004 0.000 0.261 135 G C 0.396 175.283 174.900 -0.021 0.000 1.000 135 G CA 1.298 46.393 45.100 -0.009 0.000 0.718 135 G HN 2.086 nan 8.290 nan 0.000 0.519 136 T N -2.516 112.022 114.554 -0.027 0.000 2.830 136 T HA 0.569 4.917 4.350 -0.004 0.000 0.322 136 T C 1.296 175.979 174.700 -0.030 0.000 1.501 136 T CA 1.054 63.133 62.100 -0.037 0.000 1.036 136 T CB 0.803 69.631 68.868 -0.067 0.000 1.379 136 T HN 0.778 nan 8.240 nan 0.000 0.493 137 T N -0.558 113.980 114.554 -0.025 0.000 3.067 137 T HA 0.190 4.538 4.350 -0.004 0.000 0.257 137 T C 1.158 175.845 174.700 -0.022 0.000 1.105 137 T CA 0.073 62.162 62.100 -0.018 0.000 1.104 137 T CB -0.686 68.177 68.868 -0.009 0.000 0.925 137 T HN 0.614 nan 8.240 nan 0.000 0.498 138 c N 3.042 121.624 118.600 -0.031 0.000 2.642 138 c HA 0.355 4.922 4.570 -0.004 0.000 0.420 138 c C 0.629 174.708 174.090 -0.019 0.000 1.349 138 c CA -0.940 55.377 56.329 -0.020 0.000 1.821 138 c CB -1.138 41.337 42.510 -0.059 0.000 2.637 138 c HN 0.473 nan 8.230 nan 0.000 0.605 139 I N 2.986 123.585 120.570 0.048 0.000 2.493 139 I HA 0.650 4.818 4.170 -0.004 0.000 0.298 139 I C 0.661 176.910 176.117 0.220 0.000 0.998 139 I CA 0.637 61.968 61.300 0.052 0.000 1.137 139 I CB 0.661 38.616 38.000 -0.074 0.000 1.310 139 I HN 1.020 nan 8.210 nan 0.000 0.445 140 G N 4.181 113.060 108.800 0.131 0.000 2.712 140 G HA2 -0.089 3.869 3.960 -0.004 0.000 0.686 140 G HA3 -0.089 3.869 3.960 -0.004 0.000 0.686 140 G C -0.659 174.382 174.900 0.235 0.000 1.321 140 G CA -0.899 44.325 45.100 0.206 0.000 0.813 140 G HN 0.675 nan 8.290 nan 0.000 0.599 141 T N 1.007 115.671 114.554 0.184 0.000 2.876 141 T HA 0.505 4.853 4.350 -0.004 0.000 0.289 141 T C -0.628 174.140 174.700 0.113 0.000 1.014 141 T CA -0.375 61.825 62.100 0.167 0.000 0.986 141 T CB 1.868 70.753 68.868 0.028 0.000 1.021 141 T HN 0.756 nan 8.240 nan 0.000 0.458 142 D N 3.892 124.357 120.400 0.109 0.000 2.344 142 D HA 0.142 4.779 4.640 -0.004 0.000 0.253 142 D C -1.048 175.395 176.300 0.239 0.000 1.255 142 D CA -2.154 51.947 54.000 0.168 0.000 0.894 142 D CB 1.289 42.169 40.800 0.133 0.000 1.067 142 D HN 0.114 nan 8.370 nan 0.000 0.492 143 P HA -0.165 nan 4.420 nan 0.000 0.218 143 P C 0.676 178.323 177.300 0.578 0.000 1.146 143 P CA 0.739 63.986 63.100 0.245 0.000 0.813 143 P CB 0.390 32.091 31.700 0.001 0.000 0.778 144 N N -0.520 118.582 118.700 0.670 0.000 2.313 144 N HA 0.015 4.753 4.740 -0.004 0.000 0.207 144 N C 0.864 176.624 175.510 0.417 0.000 1.141 144 N CA 0.094 53.505 53.050 0.601 0.000 0.830 144 N CB -0.204 38.527 38.487 0.406 0.000 1.008 144 N HN -0.123 nan 8.380 nan 0.000 0.481 145 R N -0.976 119.740 120.500 0.360 0.000 2.549 145 R HA 0.239 4.577 4.340 -0.004 0.000 0.361 145 R C 0.354 176.826 176.300 0.287 0.000 0.969 145 R CA -0.077 56.161 56.100 0.229 0.000 1.158 145 R CB -0.365 29.996 30.300 0.101 0.000 1.456 145 R HN 0.254 nan 8.270 nan 0.000 0.540 146 N N -0.135 118.767 118.700 0.336 0.000 2.205 146 N HA 0.114 4.851 4.740 -0.004 0.000 0.201 146 N C -0.559 174.943 175.510 -0.013 0.000 1.128 146 N CA -0.003 53.162 53.050 0.192 0.000 0.867 146 N CB 0.481 38.945 38.487 -0.037 0.000 0.996 146 N HN -0.115 nan 8.380 nan 0.000 0.503 147 F N 1.053 121.066 119.950 0.104 0.000 2.370 147 F HA 0.178 4.703 4.527 -0.004 0.000 0.324 147 F C 1.017 176.835 175.800 0.030 0.000 1.116 147 F CA -0.765 57.185 58.000 -0.084 0.000 1.123 147 F CB 0.568 39.502 39.000 -0.111 0.000 1.238 147 F HN -0.152 nan 8.300 nan 0.000 0.536 148 D N 2.297 122.744 120.400 0.079 0.000 2.545 148 D HA 0.328 4.966 4.640 -0.004 0.000 0.227 148 D C -0.814 175.674 176.300 0.314 0.000 1.150 148 D CA 0.348 54.456 54.000 0.180 0.000 1.046 148 D CB -0.196 40.686 40.800 0.137 0.000 1.098 148 D HN 0.552 nan 8.370 nan 0.000 0.502 149 A N 1.666 124.597 122.820 0.185 0.000 3.007 149 A HA 0.547 4.865 4.320 -0.004 0.000 0.314 149 A C 0.852 178.136 177.584 -0.500 0.000 1.153 149 A CA -0.216 51.760 52.037 -0.102 0.000 0.780 149 A CB 0.412 19.518 19.000 0.177 0.000 1.258 149 A HN 0.397 nan 8.150 nan 0.000 0.460 150 G N 0.623 109.084 108.800 -0.564 0.000 2.338 150 G HA2 -0.272 3.686 3.960 -0.004 0.000 0.296 150 G HA3 -0.272 3.686 3.960 -0.004 0.000 0.296 150 G C 0.205 175.042 174.900 -0.105 0.000 1.040 150 G CA 0.477 45.334 45.100 -0.406 0.000 1.004 150 G HN 1.689 nan 8.290 nan 0.000 0.509 151 W N -0.504 120.716 121.300 -0.134 0.000 2.534 151 W HA 0.271 4.928 4.660 -0.004 0.000 0.340 151 W C 1.341 177.829 176.519 -0.051 0.000 1.352 151 W CA 0.788 58.092 57.345 -0.069 0.000 1.305 151 W CB -0.243 29.178 29.460 -0.065 0.000 1.299 151 W HN 1.022 nan 8.180 nan 0.000 0.572 152 c N 4.753 122.821 118.600 -0.887 0.000 4.358 152 c HA -0.323 4.245 4.570 -0.004 0.000 0.287 152 c C 2.119 175.946 174.090 -0.439 0.000 1.414 152 c CA 1.991 57.791 56.329 -0.881 0.000 1.949 152 c CB -2.475 39.069 42.510 -1.610 0.000 1.274 152 c HN 0.926 nan 8.230 nan 0.000 0.793 153 T N -4.270 110.135 114.554 -0.248 0.000 2.976 153 T HA 0.264 4.612 4.350 -0.004 0.000 0.257 153 T C 0.674 175.320 174.700 -0.090 0.000 1.051 153 T CA 1.540 63.563 62.100 -0.128 0.000 1.141 153 T CB 0.269 69.107 68.868 -0.050 0.000 0.881 153 T HN 0.852 nan 8.240 nan 0.000 0.461 154 T N -0.820 113.687 114.554 -0.078 0.000 2.900 154 T HA 0.502 4.849 4.350 -0.004 0.000 0.303 154 T C 0.627 175.284 174.700 -0.073 0.000 1.142 154 T CA 0.323 62.388 62.100 -0.060 0.000 1.007 154 T CB 1.027 69.876 68.868 -0.031 0.000 1.156 154 T HN 0.872 nan 8.240 nan 0.000 0.490 155 G N 1.459 110.207 108.800 -0.086 0.000 2.296 155 G HA2 0.120 4.078 3.960 -0.004 0.000 0.282 155 G HA3 0.120 4.078 3.960 -0.004 0.000 0.282 155 G C 0.219 175.049 174.900 -0.117 0.000 1.014 155 G CA 0.566 45.595 45.100 -0.117 0.000 0.812 155 G HN 1.323 nan 8.290 nan 0.000 0.508 156 A N -1.404 121.343 122.820 -0.121 0.000 2.498 156 A HA 0.928 5.245 4.320 -0.004 0.000 0.298 156 A C -0.066 177.449 177.584 -0.115 0.000 1.075 156 A CA 0.505 52.465 52.037 -0.128 0.000 0.714 156 A CB 1.779 20.661 19.000 -0.197 0.000 1.299 156 A HN 1.563 nan 8.150 nan 0.000 0.407 157 S N -0.727 114.935 115.700 -0.062 0.000 2.578 157 S HA 0.597 5.065 4.470 -0.004 0.000 0.301 157 S C 0.841 175.488 174.600 0.079 0.000 1.091 157 S CA 0.329 58.526 58.200 -0.005 0.000 1.032 157 S CB 1.233 64.445 63.200 0.020 0.000 1.064 157 S HN 1.413 nan 8.310 nan 0.000 0.508 158 T N -0.439 114.165 114.554 0.082 0.000 3.069 158 T HA 0.248 4.596 4.350 -0.004 0.000 0.252 158 T C -0.118 174.701 174.700 0.198 0.000 1.053 158 T CA -0.269 61.935 62.100 0.172 0.000 0.964 158 T CB -0.137 68.762 68.868 0.052 0.000 1.005 158 T HN 0.468 nan 8.240 nan 0.000 0.532 159 D N 1.841 122.279 120.400 0.063 0.000 2.280 159 D HA 0.359 4.997 4.640 -0.004 0.000 0.236 159 D C -1.995 174.033 176.300 -0.453 0.000 1.082 159 D CA -2.603 51.304 54.000 -0.155 0.000 0.834 159 D CB 2.245 42.991 40.800 -0.090 0.000 1.100 159 D HN -0.117 nan 8.370 nan 0.000 0.486 160 P HA -0.061 nan 4.420 nan 0.000 0.221 160 P C 0.918 177.978 177.300 -0.400 0.000 1.145 160 P CA 0.789 63.230 63.100 -1.098 0.000 0.795 160 P CB 0.277 31.530 31.700 -0.744 0.000 0.775 161 c N -1.639 116.812 118.600 -0.249 0.000 2.562 161 c HA 0.098 4.665 4.570 -0.004 0.000 0.266 161 c C 0.819 174.858 174.090 -0.086 0.000 1.382 161 c CA -0.108 56.151 56.329 -0.116 0.000 1.742 161 c CB -1.467 40.993 42.510 -0.083 0.000 1.812 161 c HN 0.213 nan 8.230 nan 0.000 0.559 162 D N 0.755 121.099 120.400 -0.093 0.000 2.253 162 D HA 0.127 4.765 4.640 -0.004 0.000 0.249 162 D C 1.022 177.283 176.300 -0.065 0.000 1.049 162 D CA -0.290 53.672 54.000 -0.062 0.000 0.929 162 D CB 0.546 41.323 40.800 -0.039 0.000 1.176 162 D HN 0.124 nan 8.370 nan 0.000 0.437 163 E N -0.150 119.988 120.200 -0.103 0.000 2.268 163 E HA -0.077 4.270 4.350 -0.004 0.000 0.195 163 E C 0.969 177.503 176.600 -0.111 0.000 0.995 163 E CA 0.935 57.237 56.400 -0.163 0.000 0.836 163 E CB -0.020 29.570 29.700 -0.182 0.000 0.763 163 E HN 0.518 nan 8.360 nan 0.000 0.491 164 T N -1.864 112.658 114.554 -0.054 0.000 3.258 164 T HA 0.058 4.406 4.350 -0.004 0.000 0.263 164 T C 0.220 174.950 174.700 0.050 0.000 0.983 164 T CA -0.685 61.401 62.100 -0.024 0.000 0.907 164 T CB -0.707 68.119 68.868 -0.069 0.000 1.096 164 T HN -0.075 nan 8.240 nan 0.000 0.556 165 Y N 2.404 122.670 120.300 -0.057 0.000 2.721 165 Y HA 0.193 4.741 4.550 -0.004 0.000 0.329 165 Y C 1.577 177.485 175.900 0.014 0.000 1.211 165 Y CA -1.610 56.471 58.100 -0.031 0.000 1.512 165 Y CB 0.249 38.697 38.460 -0.019 0.000 1.249 165 Y HN 0.559 nan 8.280 nan 0.000 0.549 166 c N 4.360 122.762 118.600 -0.331 0.000 2.576 166 c HA 0.625 5.193 4.570 -0.004 0.000 0.267 166 c C 1.055 174.987 174.090 -0.264 0.000 1.364 166 c CA 0.084 56.242 56.329 -0.285 0.000 1.723 166 c CB -1.662 40.584 42.510 -0.440 0.000 1.778 166 c HN 1.425 nan 8.230 nan 0.000 0.572 167 G N 0.785 108.899 108.800 -1.144 0.000 2.661 167 G HA2 -0.004 3.954 3.960 -0.004 0.000 0.685 167 G HA3 -0.004 3.954 3.960 -0.004 0.000 0.685 167 G C 0.458 175.209 174.900 -0.249 0.000 1.298 167 G CA 0.251 44.909 45.100 -0.738 0.000 0.855 167 G HN 1.216 nan 8.290 nan 0.000 0.560 168 S N -0.579 115.117 115.700 -0.006 0.000 2.453 168 S HA 0.548 5.016 4.470 -0.004 0.000 0.231 168 S C 1.144 175.771 174.600 0.044 0.000 1.005 168 S CA 1.853 60.132 58.200 0.131 0.000 0.949 168 S CB 0.072 63.328 63.200 0.093 0.000 0.774 168 S HN 2.526 nan 8.310 nan 0.000 0.510 169 A N -0.030 122.641 122.820 -0.248 0.000 2.544 169 A HA 0.737 5.055 4.320 -0.004 0.000 0.291 169 A C -0.632 176.228 177.584 -1.205 0.000 1.055 169 A CA -0.570 50.890 52.037 -0.963 0.000 0.651 169 A CB -0.013 18.648 19.000 -0.567 0.000 1.296 169 A HN 1.043 nan 8.150 nan 0.000 0.431 170 A N 0.259 122.024 122.820 -1.759 0.000 2.511 170 A HA 0.500 4.817 4.320 -0.004 0.000 0.242 170 A C 0.661 177.840 177.584 -0.675 0.000 1.069 170 A CA 1.150 52.460 52.037 -1.212 0.000 0.763 170 A CB -0.753 17.706 19.000 -0.901 0.000 1.001 170 A HN 1.490 nan 8.150 nan 0.000 0.498 171 E N 0.850 120.701 120.200 -0.582 0.000 2.791 171 E HA -0.254 4.093 4.350 -0.004 0.000 0.271 171 E C 1.226 177.612 176.600 -0.357 0.000 1.044 171 E CA 0.706 56.803 56.400 -0.505 0.000 0.814 171 E CB -2.069 27.346 29.700 -0.475 0.000 1.400 171 E HN 1.026 nan 8.360 nan 0.000 0.423 172 S N -0.515 114.991 115.700 -0.325 0.000 2.402 172 S HA -0.125 4.343 4.470 -0.004 0.000 0.229 172 S C 0.857 175.361 174.600 -0.160 0.000 1.021 172 S CA 0.658 58.728 58.200 -0.217 0.000 0.974 172 S CB 0.153 63.245 63.200 -0.181 0.000 0.800 172 S HN 0.187 nan 8.310 nan 0.000 0.484 173 E N 1.805 121.894 120.200 -0.185 0.000 2.338 173 E HA 0.254 4.602 4.350 -0.004 0.000 0.272 173 E C 0.574 177.092 176.600 -0.138 0.000 1.029 173 E CA -0.129 56.188 56.400 -0.137 0.000 0.872 173 E CB 0.716 30.329 29.700 -0.146 0.000 1.015 173 E HN 0.400 nan 8.360 nan 0.000 0.417 174 K N 1.888 122.251 120.400 -0.062 0.000 2.147 174 K HA -0.187 4.131 4.320 -0.004 0.000 0.205 174 K C 1.346 177.891 176.600 -0.091 0.000 1.049 174 K CA 1.321 57.573 56.287 -0.058 0.000 0.936 174 K CB 0.165 32.664 32.500 -0.002 0.000 0.722 174 K HN 0.326 nan 8.250 nan 0.000 0.446 175 E N -0.346 119.792 120.200 -0.103 0.000 2.072 175 E HA -0.126 4.222 4.350 -0.004 0.000 0.190 175 E C 2.059 178.562 176.600 -0.162 0.000 0.982 175 E CA 1.777 58.104 56.400 -0.123 0.000 0.803 175 E CB -0.301 29.318 29.700 -0.136 0.000 0.755 175 E HN 0.418 nan 8.360 nan 0.000 0.453 176 T N -0.945 113.451 114.554 -0.262 0.000 2.942 176 T HA -0.046 4.302 4.350 -0.004 0.000 0.265 176 T C 1.871 176.298 174.700 -0.456 0.000 1.062 176 T CA 1.083 62.914 62.100 -0.447 0.000 1.139 176 T CB -0.056 68.306 68.868 -0.842 0.000 0.883 176 T HN -0.080 nan 8.240 nan 0.000 0.468 177 K N 2.298 122.495 120.400 -0.339 0.000 2.026 177 K HA 0.223 4.541 4.320 -0.004 0.000 0.208 177 K C 2.481 178.996 176.600 -0.143 0.000 1.048 177 K CA 1.446 57.578 56.287 -0.260 0.000 0.929 177 K CB -1.087 31.300 32.500 -0.188 0.000 0.713 177 K HN 0.372 nan 8.250 nan 0.000 0.439 178 A N 1.001 123.767 122.820 -0.090 0.000 1.883 178 A HA -0.151 4.167 4.320 -0.004 0.000 0.217 178 A C 2.307 179.921 177.584 0.050 0.000 1.186 178 A CA 1.778 53.807 52.037 -0.012 0.000 0.624 178 A CB -0.871 18.121 19.000 -0.013 0.000 0.822 178 A HN 0.431 nan 8.150 nan 0.000 0.444 179 L N -0.761 120.490 121.223 0.047 0.000 2.017 179 L HA -0.138 4.200 4.340 -0.004 0.000 0.208 179 L C 2.802 179.746 176.870 0.123 0.000 1.073 179 L CA 1.617 56.544 54.840 0.144 0.000 0.745 179 L CB -0.379 41.830 42.059 0.249 0.000 0.894 179 L HN 0.386 nan 8.230 nan 0.000 0.432 180 A N -0.495 122.317 122.820 -0.014 0.000 1.933 180 A HA -0.251 4.067 4.320 -0.004 0.000 0.218 180 A C 1.876 179.504 177.584 0.072 0.000 1.175 180 A CA 1.996 53.935 52.037 -0.164 0.000 0.628 180 A CB -0.702 17.984 19.000 -0.524 0.000 0.814 180 A HN 0.515 nan 8.150 nan 0.000 0.444 181 D N -1.219 119.205 120.400 0.040 0.000 2.117 181 D HA -0.116 4.522 4.640 -0.004 0.000 0.197 181 D C 1.613 177.971 176.300 0.097 0.000 0.987 181 D CA 1.203 55.241 54.000 0.064 0.000 0.829 181 D CB -0.418 40.405 40.800 0.038 0.000 0.961 181 D HN 0.474 nan 8.370 nan 0.000 0.460 182 F N 1.201 121.153 119.950 0.005 0.000 2.102 182 F HA -0.119 4.406 4.527 -0.004 0.000 0.298 182 F C 2.182 177.959 175.800 -0.038 0.000 1.105 182 F CA 1.178 59.170 58.000 -0.014 0.000 1.239 182 F CB -0.227 38.771 39.000 -0.002 0.000 0.991 182 F HN -0.128 nan 8.300 nan 0.000 0.474 183 I N 0.196 120.820 120.570 0.090 0.000 2.208 183 I HA -0.325 3.843 4.170 -0.004 0.000 0.245 183 I C 2.558 178.655 176.117 -0.034 0.000 1.097 183 I CA 1.467 62.764 61.300 -0.004 0.000 1.363 183 I CB -0.516 37.578 38.000 0.157 0.000 1.051 183 I HN 0.104 nan 8.210 nan 0.000 0.413 184 R N 0.698 121.251 120.500 0.089 0.000 2.096 184 R HA -0.143 4.195 4.340 -0.004 0.000 0.235 184 R C 1.847 178.110 176.300 -0.062 0.000 1.127 184 R CA 1.484 57.607 56.100 0.039 0.000 0.968 184 R CB -0.365 30.004 30.300 0.116 0.000 0.861 184 R HN 0.425 nan 8.270 nan 0.000 0.440 185 N N 0.450 119.076 118.700 -0.123 0.000 2.512 185 N HA -0.047 4.691 4.740 -0.004 0.000 0.183 185 N C -0.315 175.060 175.510 -0.226 0.000 1.073 185 N CA 0.715 53.668 53.050 -0.162 0.000 0.911 185 N CB 0.067 38.452 38.487 -0.170 0.000 0.964 185 N HN 0.193 nan 8.380 nan 0.000 0.447 186 N N 0.280 118.800 118.700 -0.302 0.000 2.573 186 N HA 0.075 4.813 4.740 -0.004 0.000 0.262 186 N C 0.135 175.576 175.510 -0.116 0.000 1.029 186 N CA 0.062 52.962 53.050 -0.250 0.000 0.882 186 N CB 1.716 39.928 38.487 -0.457 0.000 1.204 186 N HN -0.057 nan 8.380 nan 0.000 0.519 187 S N 0.838 116.523 115.700 -0.025 0.000 2.354 187 S HA -0.358 4.110 4.470 -0.004 0.000 0.233 187 S C 1.561 176.178 174.600 0.028 0.000 1.328 187 S CA 2.360 60.559 58.200 -0.003 0.000 1.749 187 S CB -1.162 62.035 63.200 -0.005 0.000 2.406 187 S HN 0.658 nan 8.310 nan 0.000 0.684 188 S N 1.443 117.175 115.700 0.053 0.000 2.475 188 S HA 0.409 4.877 4.470 -0.004 0.000 0.224 188 S C 0.733 175.414 174.600 0.136 0.000 1.042 188 S CA 0.086 58.345 58.200 0.098 0.000 0.935 188 S CB -0.373 62.912 63.200 0.142 0.000 0.801 188 S HN 0.612 nan 8.310 nan 0.000 0.509 189 I N 3.061 123.724 120.570 0.155 0.000 2.581 189 I HA 0.103 4.271 4.170 -0.004 0.000 0.285 189 I C 1.038 177.249 176.117 0.156 0.000 1.129 189 I CA -0.163 61.262 61.300 0.208 0.000 1.397 189 I CB 0.681 38.821 38.000 0.233 0.000 1.399 189 I HN 0.089 nan 8.210 nan 0.000 0.537 190 K N 5.152 125.663 120.400 0.185 0.000 2.370 190 K HA 0.423 4.740 4.320 -0.004 0.000 0.194 190 K C 0.148 176.925 176.600 0.294 0.000 1.070 190 K CA 0.217 56.623 56.287 0.197 0.000 0.998 190 K CB 0.892 33.492 32.500 0.166 0.000 0.911 190 K HN 0.624 nan 8.250 nan 0.000 0.533 191 A N 0.744 123.747 122.820 0.305 0.000 2.486 191 A HA 0.570 4.888 4.320 -0.004 0.000 0.300 191 A C -2.026 175.816 177.584 0.431 0.000 1.048 191 A CA -0.641 51.626 52.037 0.383 0.000 0.696 191 A CB 1.195 20.406 19.000 0.351 0.000 1.278 191 A HN 0.143 nan 8.150 nan 0.000 0.405 192 Y N 2.092 122.582 120.300 0.316 0.000 2.341 192 Y HA 0.737 5.285 4.550 -0.004 0.000 0.338 192 Y C -1.394 174.733 175.900 0.377 0.000 0.965 192 Y CA -1.058 57.247 58.100 0.342 0.000 1.108 192 Y CB 1.344 39.944 38.460 0.234 0.000 1.180 192 Y HN 0.593 nan 8.280 nan 0.000 0.458 193 L N 6.010 127.071 121.223 -0.269 0.000 2.409 193 L HA 0.484 4.822 4.340 -0.004 0.000 0.272 193 L C -0.583 176.068 176.870 -0.364 0.000 0.980 193 L CA -0.763 54.011 54.840 -0.109 0.000 0.826 193 L CB 2.315 44.402 42.059 0.047 0.000 1.268 193 L HN 0.632 nan 8.230 nan 0.000 0.407 194 T N 4.437 118.879 114.554 -0.186 0.000 2.815 194 T HA 0.535 4.883 4.350 -0.004 0.000 0.289 194 T C -0.408 174.335 174.700 0.072 0.000 1.000 194 T CA -0.467 61.555 62.100 -0.130 0.000 0.958 194 T CB 0.370 69.158 68.868 -0.134 0.000 0.944 194 T HN 0.223 nan 8.240 nan 0.000 0.442 195 I N 6.573 127.120 120.570 -0.038 0.000 2.371 195 I HA 0.405 4.573 4.170 -0.004 0.000 0.290 195 I C 0.794 176.842 176.117 -0.115 0.000 1.028 195 I CA -0.310 60.996 61.300 0.011 0.000 1.345 195 I CB 0.316 38.314 38.000 -0.003 0.000 1.407 195 I HN 0.683 nan 8.210 nan 0.000 0.501 196 H N 3.505 122.674 119.070 0.165 0.000 2.949 196 H HA 0.705 5.259 4.556 -0.004 0.000 0.310 196 H C -0.438 175.039 175.328 0.248 0.000 1.405 196 H CA -0.641 55.535 56.048 0.214 0.000 1.253 196 H CB 2.431 32.309 29.762 0.193 0.000 1.932 196 H HN 0.618 nan 8.280 nan 0.000 0.602 197 S N -0.240 115.741 115.700 0.468 0.000 2.567 197 S HA 0.488 4.956 4.470 -0.004 0.000 0.270 197 S C -1.550 173.283 174.600 0.389 0.000 1.152 197 S CA -0.892 57.542 58.200 0.390 0.000 0.835 197 S CB 1.642 65.100 63.200 0.431 0.000 1.115 197 S HN 0.647 nan 8.310 nan 0.000 0.459 198 Y N -0.875 119.452 120.300 0.046 0.000 2.805 198 Y HA 0.941 5.489 4.550 -0.004 0.000 0.321 198 Y C 0.975 176.810 175.900 -0.108 0.000 1.203 198 Y CA -0.624 57.446 58.100 -0.050 0.000 1.165 198 Y CB 0.828 39.191 38.460 -0.162 0.000 1.371 198 Y HN 0.853 nan 8.280 nan 0.000 0.564 199 S N -2.124 113.579 115.700 0.006 0.000 1.598 199 S HA -0.157 4.310 4.470 -0.004 0.000 0.245 199 S C -0.555 173.907 174.600 -0.230 0.000 0.755 199 S CA 0.129 58.251 58.200 -0.131 0.000 0.994 199 S CB -1.036 62.002 63.200 -0.269 0.000 1.015 199 S HN 0.797 nan 8.310 nan 0.000 0.508 200 Q N 0.245 119.801 119.800 -0.406 0.000 2.430 200 Q HA -0.114 4.224 4.340 -0.004 0.000 0.333 200 Q C -0.744 174.684 176.000 -0.953 0.000 1.447 200 Q CA 1.207 56.374 55.803 -1.059 0.000 0.852 200 Q CB -1.196 27.114 28.738 -0.714 0.000 1.101 200 Q HN 0.677 nan 8.270 nan 0.000 0.345 201 M N 0.943 120.149 119.600 -0.657 0.000 2.622 201 M HA 0.635 5.113 4.480 -0.004 0.000 0.276 201 M C -0.791 175.482 176.300 -0.046 0.000 1.265 201 M CA -0.803 54.367 55.300 -0.217 0.000 0.850 201 M CB 2.206 34.683 32.600 -0.204 0.000 1.720 201 M HN 0.187 nan 8.290 nan 0.000 0.465 202 I N 3.145 123.702 120.570 -0.020 0.000 2.448 202 I HA 0.432 4.600 4.170 -0.004 0.000 0.281 202 I C -1.187 174.916 176.117 -0.024 0.000 1.027 202 I CA -0.448 60.732 61.300 -0.200 0.000 1.111 202 I CB 1.288 39.069 38.000 -0.366 0.000 1.236 202 I HN 0.481 nan 8.210 nan 0.000 0.452 203 L N 6.675 127.881 121.223 -0.028 0.000 2.344 203 L HA 0.589 4.927 4.340 -0.004 0.000 0.272 203 L C -0.704 176.220 176.870 0.090 0.000 1.035 203 L CA -0.884 53.915 54.840 -0.068 0.000 0.807 203 L CB 1.297 43.266 42.059 -0.150 0.000 1.237 203 L HN 0.457 nan 8.230 nan 0.000 0.442 204 Y N -0.029 120.253 120.300 -0.029 0.000 2.669 204 Y HA 0.736 5.283 4.550 -0.004 0.000 0.335 204 Y C -2.920 172.807 175.900 -0.288 0.000 1.116 204 Y CA -3.571 54.413 58.100 -0.192 0.000 1.081 204 Y CB 0.063 38.362 38.460 -0.268 0.000 1.297 204 Y HN 0.274 nan 8.280 nan 0.000 0.484 205 P HA 0.103 nan 4.420 nan 0.000 0.268 205 P C -1.489 175.544 177.300 -0.445 0.000 1.208 205 P CA 0.582 63.317 63.100 -0.609 0.000 0.777 205 P CB 0.225 31.090 31.700 -1.392 0.000 0.875 206 Y N -0.281 119.852 120.300 -0.278 0.000 2.509 206 Y HA 0.324 4.872 4.550 -0.004 0.000 0.341 206 Y C 1.535 177.252 175.900 -0.306 0.000 1.038 206 Y CA 0.081 57.984 58.100 -0.328 0.000 1.089 206 Y CB 1.845 39.982 38.460 -0.539 0.000 1.241 206 Y HN 0.238 nan 8.280 nan 0.000 0.468 207 S N -0.108 115.573 115.700 -0.033 0.000 2.514 207 S HA -0.076 4.392 4.470 -0.004 0.000 0.223 207 S C 1.293 175.865 174.600 -0.047 0.000 1.046 207 S CA 0.015 58.173 58.200 -0.069 0.000 0.914 207 S CB -0.101 63.093 63.200 -0.011 0.000 0.807 207 S HN 0.777 nan 8.310 nan 0.000 0.497 208 Y N 1.436 121.746 120.300 0.018 0.000 2.578 208 Y HA 0.402 4.950 4.550 -0.004 0.000 0.297 208 Y C 0.319 176.159 175.900 -0.099 0.000 1.176 208 Y CA 0.048 58.132 58.100 -0.025 0.000 1.315 208 Y CB -0.068 38.411 38.460 0.032 0.000 1.031 208 Y HN 0.035 nan 8.280 nan 0.000 0.524 209 D N -1.725 118.413 120.400 -0.436 0.000 2.639 209 D HA 0.105 4.743 4.640 -0.004 0.000 0.271 209 D C -0.939 175.154 176.300 -0.344 0.000 1.254 209 D CA -0.716 53.043 54.000 -0.402 0.000 0.810 209 D CB 0.811 41.253 40.800 -0.596 0.000 1.351 209 D HN 0.026 nan 8.370 nan 0.000 0.427 210 Y N 0.424 120.644 120.300 -0.133 0.000 2.457 210 Y HA 0.064 4.612 4.550 -0.004 0.000 0.263 210 Y C 1.060 176.913 175.900 -0.078 0.000 1.164 210 Y CA -0.143 57.904 58.100 -0.088 0.000 1.274 210 Y CB 0.479 38.903 38.460 -0.061 0.000 1.097 210 Y HN 0.099 nan 8.280 nan 0.000 0.523 211 K N 1.198 121.603 120.400 0.010 0.000 2.355 211 K HA 0.262 4.580 4.320 -0.004 0.000 0.270 211 K C -0.750 175.904 176.600 0.089 0.000 1.003 211 K CA -0.120 56.163 56.287 -0.006 0.000 0.957 211 K CB 0.769 33.194 32.500 -0.125 0.000 0.939 211 K HN 0.117 nan 8.250 nan 0.000 0.482 212 L N 3.246 124.536 121.223 0.111 0.000 2.343 212 L HA 0.441 4.778 4.340 -0.004 0.000 0.275 212 L C -1.807 175.156 176.870 0.156 0.000 1.056 212 L CA -2.623 52.296 54.840 0.133 0.000 0.804 212 L CB 1.267 43.378 42.059 0.088 0.000 1.203 212 L HN 0.705 nan 8.230 nan 0.000 0.440 213 P HA 0.009 nan 4.420 nan 0.000 0.274 213 P C 0.165 177.494 177.300 0.047 0.000 1.246 213 P CA -0.356 62.712 63.100 -0.053 0.000 0.795 213 P CB 0.754 32.049 31.700 -0.675 0.000 1.006 214 E N 2.461 122.740 120.200 0.132 0.000 2.118 214 E HA -0.228 4.120 4.350 -0.004 0.000 0.195 214 E C 0.536 177.163 176.600 0.046 0.000 0.992 214 E CA 1.736 58.191 56.400 0.093 0.000 0.804 214 E CB -0.590 29.171 29.700 0.102 0.000 0.741 214 E HN 0.678 nan 8.360 nan 0.000 0.458 215 N N 0.360 119.079 118.700 0.031 0.000 2.376 215 N HA 0.017 4.755 4.740 -0.004 0.000 0.249 215 N C 0.824 176.268 175.510 -0.111 0.000 1.140 215 N CA 0.287 53.318 53.050 -0.030 0.000 0.870 215 N CB -0.303 38.153 38.487 -0.053 0.000 1.124 215 N HN 0.206 nan 8.380 nan 0.000 0.505 216 N N 0.913 119.556 118.700 -0.094 0.000 2.289 216 N HA -0.214 4.524 4.740 -0.004 0.000 0.184 216 N C 1.776 177.205 175.510 -0.135 0.000 1.016 216 N CA 1.175 54.144 53.050 -0.134 0.000 0.872 216 N CB -0.064 38.442 38.487 0.031 0.000 0.973 216 N HN 0.310 nan 8.380 nan 0.000 0.433 217 A N 0.673 123.461 122.820 -0.054 0.000 1.902 217 A HA -0.200 4.118 4.320 -0.004 0.000 0.217 217 A C 2.231 179.785 177.584 -0.049 0.000 1.181 217 A CA 1.563 53.588 52.037 -0.021 0.000 0.623 217 A CB -0.839 18.168 19.000 0.012 0.000 0.818 217 A HN 0.556 nan 8.150 nan 0.000 0.443 218 E N -0.094 120.071 120.200 -0.058 0.000 2.047 218 E HA -0.134 4.213 4.350 -0.004 0.000 0.191 218 E C 1.969 178.491 176.600 -0.129 0.000 0.987 218 E CA 1.004 57.380 56.400 -0.040 0.000 0.799 218 E CB -0.219 29.500 29.700 0.031 0.000 0.752 218 E HN 0.604 nan 8.360 nan 0.000 0.449 219 L N 1.334 122.408 121.223 -0.248 0.000 2.079 219 L HA -0.210 4.128 4.340 -0.004 0.000 0.210 219 L C 2.684 179.276 176.870 -0.463 0.000 1.081 219 L CA 1.095 55.691 54.840 -0.406 0.000 0.752 219 L CB -0.682 40.815 42.059 -0.937 0.000 0.896 219 L HN 0.323 nan 8.230 nan 0.000 0.433 220 N N 0.199 118.664 118.700 -0.393 0.000 2.142 220 N HA -0.173 4.564 4.740 -0.004 0.000 0.186 220 N C 1.559 177.041 175.510 -0.046 0.000 1.023 220 N CA 1.141 54.184 53.050 -0.011 0.000 0.852 220 N CB 0.054 38.639 38.487 0.163 0.000 0.998 220 N HN 0.381 nan 8.380 nan 0.000 0.424 221 N N 1.588 120.231 118.700 -0.095 0.000 2.106 221 N HA -0.112 4.626 4.740 -0.004 0.000 0.188 221 N C 1.958 177.329 175.510 -0.233 0.000 1.029 221 N CA 0.343 53.319 53.050 -0.123 0.000 0.848 221 N CB -0.486 37.967 38.487 -0.057 0.000 1.007 221 N HN 0.298 nan 8.380 nan 0.000 0.423 222 L N 1.097 122.163 121.223 -0.261 0.000 1.970 222 L HA -0.199 4.139 4.340 -0.004 0.000 0.212 222 L C 2.303 178.934 176.870 -0.398 0.000 1.071 222 L CA 1.559 56.190 54.840 -0.349 0.000 0.751 222 L CB -0.495 41.385 42.059 -0.298 0.000 0.889 222 L HN 0.111 nan 8.230 nan 0.000 0.432 223 A N -0.246 122.373 122.820 -0.335 0.000 1.917 223 A HA -0.316 4.002 4.320 -0.004 0.000 0.219 223 A C 2.348 179.481 177.584 -0.752 0.000 1.182 223 A CA 2.258 54.034 52.037 -0.435 0.000 0.633 223 A CB -0.634 18.358 19.000 -0.013 0.000 0.819 223 A HN 0.484 nan 8.150 nan 0.000 0.448 224 K N -0.397 119.422 120.400 -0.969 0.000 2.032 224 K HA -0.131 4.187 4.320 -0.004 0.000 0.209 224 K C 2.141 178.368 176.600 -0.622 0.000 1.048 224 K CA 1.399 57.044 56.287 -1.069 0.000 0.927 224 K CB -0.348 31.778 32.500 -0.623 0.000 0.712 224 K HN 0.378 nan 8.250 nan 0.000 0.441 225 A N 0.908 123.381 122.820 -0.577 0.000 1.898 225 A HA -0.026 4.292 4.320 -0.004 0.000 0.216 225 A C 2.309 179.348 177.584 -0.909 0.000 1.181 225 A CA 1.647 53.272 52.037 -0.687 0.000 0.620 225 A CB -0.683 17.868 19.000 -0.748 0.000 0.819 225 A HN 0.488 nan 8.150 nan 0.000 0.442 226 A N 0.051 122.349 122.820 -0.870 0.000 1.902 226 A HA -0.011 4.307 4.320 -0.004 0.000 0.217 226 A C 2.344 179.675 177.584 -0.422 0.000 1.181 226 A CA 2.178 53.844 52.037 -0.618 0.000 0.623 226 A CB -1.214 17.535 19.000 -0.418 0.000 0.818 226 A HN 1.177 nan 8.150 nan 0.000 0.443 227 V N -1.696 117.975 119.914 -0.406 0.000 2.427 227 V HA -0.183 3.934 4.120 -0.004 0.000 0.248 227 V C 2.150 178.108 176.094 -0.226 0.000 1.051 227 V CA 2.408 64.535 62.300 -0.289 0.000 1.048 227 V CB -0.864 30.889 31.823 -0.118 0.000 0.666 227 V HN 0.526 nan 8.190 nan 0.000 0.456 228 K N 0.167 120.419 120.400 -0.247 0.000 2.032 228 K HA -0.286 4.031 4.320 -0.004 0.000 0.209 228 K C 2.299 178.803 176.600 -0.159 0.000 1.048 228 K CA 2.216 58.398 56.287 -0.175 0.000 0.927 228 K CB -0.200 32.184 32.500 -0.194 0.000 0.712 228 K HN 0.563 nan 8.250 nan 0.000 0.441 229 E N 1.157 121.228 120.200 -0.214 0.000 2.038 229 E HA -0.195 4.152 4.350 -0.004 0.000 0.195 229 E C 1.976 178.508 176.600 -0.113 0.000 1.000 229 E CA 1.262 57.580 56.400 -0.137 0.000 0.803 229 E CB -0.364 29.254 29.700 -0.136 0.000 0.750 229 E HN 0.349 nan 8.360 nan 0.000 0.448 230 L N -0.214 120.910 121.223 -0.165 0.000 2.042 230 L HA -0.176 4.161 4.340 -0.004 0.000 0.210 230 L C 2.172 178.969 176.870 -0.122 0.000 1.076 230 L CA 1.886 56.621 54.840 -0.175 0.000 0.749 230 L CB -0.413 41.430 42.059 -0.361 0.000 0.893 230 L HN 0.242 nan 8.230 nan 0.000 0.432 231 A N -1.017 121.740 122.820 -0.105 0.000 2.125 231 A HA -0.195 4.123 4.320 -0.004 0.000 0.219 231 A C 2.262 179.818 177.584 -0.047 0.000 1.156 231 A CA 1.704 53.716 52.037 -0.041 0.000 0.671 231 A CB -1.094 17.895 19.000 -0.019 0.000 0.794 231 A HN 0.652 nan 8.150 nan 0.000 0.459 232 T N -2.886 111.625 114.554 -0.073 0.000 3.007 232 T HA -0.035 4.312 4.350 -0.004 0.000 0.270 232 T C 1.568 176.187 174.700 -0.135 0.000 1.107 232 T CA 1.368 63.421 62.100 -0.078 0.000 1.118 232 T CB -0.222 68.609 68.868 -0.062 0.000 0.889 232 T HN 0.147 nan 8.240 nan 0.000 0.506 233 L N -0.688 120.406 121.223 -0.214 0.000 2.130 233 L HA 0.332 4.670 4.340 -0.004 0.000 0.200 233 L C 1.144 177.610 176.870 -0.673 0.000 1.075 233 L CA 1.373 55.921 54.840 -0.487 0.000 0.768 233 L CB -0.125 41.578 42.059 -0.594 0.000 0.933 233 L HN 0.306 nan 8.230 nan 0.000 0.451 234 Y N -1.551 118.759 120.300 0.016 0.000 2.610 234 Y HA 0.497 5.045 4.550 -0.004 0.000 0.254 234 Y C 1.472 177.388 175.900 0.026 0.000 1.110 234 Y CA -0.186 57.928 58.100 0.022 0.000 1.238 234 Y CB 0.260 38.735 38.460 0.025 0.000 1.322 234 Y HN 0.104 nan 8.280 nan 0.000 0.547 235 G N 0.408 109.273 108.800 0.109 0.000 2.159 235 G HA2 -0.292 3.666 3.960 -0.004 0.000 0.256 235 G HA3 -0.292 3.666 3.960 -0.004 0.000 0.256 235 G C 0.227 175.192 174.900 0.108 0.000 0.977 235 G CA 0.330 45.482 45.100 0.087 0.000 0.652 235 G HN 0.227 nan 8.290 nan 0.000 0.531 236 T N 0.920 115.562 114.554 0.147 0.000 2.792 236 T HA 0.321 4.669 4.350 -0.004 0.000 0.286 236 T C 0.545 175.365 174.700 0.201 0.000 0.970 236 T CA 0.851 63.061 62.100 0.184 0.000 1.187 236 T CB 1.016 70.028 68.868 0.241 0.000 0.915 236 T HN 0.488 nan 8.240 nan 0.000 0.529 237 K N 3.361 123.875 120.400 0.190 0.000 2.276 237 K HA 0.331 4.648 4.320 -0.004 0.000 0.285 237 K C -1.275 175.486 176.600 0.269 0.000 1.062 237 K CA -0.301 56.095 56.287 0.182 0.000 0.918 237 K CB 0.271 32.830 32.500 0.099 0.000 1.055 237 K HN 0.420 nan 8.250 nan 0.000 0.477 238 Y N 1.301 121.617 120.300 0.027 0.000 2.509 238 Y HA 0.382 4.930 4.550 -0.003 0.000 0.341 238 Y C 0.382 176.309 175.900 0.045 0.000 1.038 238 Y CA -0.846 57.268 58.100 0.023 0.000 1.089 238 Y CB 2.016 40.482 38.460 0.010 0.000 1.241 238 Y HN 0.704 nan 8.280 nan 0.000 0.468 239 T N -0.175 114.448 114.554 0.115 0.000 2.950 239 T HA 0.776 5.124 4.350 -0.004 0.000 0.288 239 T C -1.241 173.511 174.700 0.087 0.000 1.035 239 T CA -0.645 61.477 62.100 0.036 0.000 1.028 239 T CB 1.815 70.621 68.868 -0.103 0.000 1.109 239 T HN 0.544 nan 8.240 nan 0.000 0.514 240 Y N -2.128 118.149 120.300 -0.037 0.000 2.655 240 Y HA 0.859 5.407 4.550 -0.003 0.000 0.336 240 Y C -0.178 175.679 175.900 -0.071 0.000 1.154 240 Y CA -0.827 57.248 58.100 -0.042 0.000 1.055 240 Y CB 1.114 39.581 38.460 0.012 0.000 1.295 240 Y HN 1.289 nan 8.280 nan 0.000 0.465 241 G N -0.019 108.713 108.800 -0.113 0.000 2.369 241 G HA2 0.323 4.281 3.960 -0.004 0.000 0.295 241 G HA3 0.323 4.281 3.960 -0.004 0.000 0.295 241 G C -3.607 170.703 174.900 -0.983 0.000 1.298 241 G CA -1.243 43.602 45.100 -0.426 0.000 0.940 241 G HN 0.520 nan 8.290 nan 0.000 0.536 242 P HA 0.266 nan 4.420 nan 0.000 0.271 242 P C 1.270 178.300 177.300 -0.450 0.000 1.216 242 P CA 0.702 63.319 63.100 -0.804 0.000 0.771 242 P CB 1.055 32.516 31.700 -0.398 0.000 0.864 243 G N 3.607 112.184 108.800 -0.373 0.000 2.586 243 G HA2 -0.377 3.581 3.960 -0.004 0.000 0.218 243 G HA3 -0.377 3.581 3.960 -0.004 0.000 0.218 243 G C 1.564 176.321 174.900 -0.238 0.000 1.216 243 G CA 1.183 46.116 45.100 -0.279 0.000 0.786 243 G HN 0.536 nan 8.290 nan 0.000 0.583 244 A N 0.099 122.786 122.820 -0.221 0.000 1.929 244 A HA -0.195 4.122 4.320 -0.004 0.000 0.221 244 A C 2.516 180.015 177.584 -0.142 0.000 1.211 244 A CA 3.410 55.275 52.037 -0.287 0.000 0.657 244 A CB -1.172 17.506 19.000 -0.537 0.000 0.827 244 A HN 0.557 nan 8.150 nan 0.000 0.462 245 T N -3.329 111.203 114.554 -0.037 0.000 3.057 245 T HA 0.085 4.432 4.350 -0.004 0.000 0.254 245 T C 1.578 176.237 174.700 -0.069 0.000 1.094 245 T CA 1.239 63.375 62.100 0.060 0.000 1.088 245 T CB 0.072 68.997 68.868 0.095 0.000 0.934 245 T HN 0.430 nan 8.240 nan 0.000 0.497 246 T N 1.149 115.602 114.554 -0.167 0.000 3.010 246 T HA 0.287 4.635 4.350 -0.004 0.000 0.252 246 T C 1.505 176.060 174.700 -0.242 0.000 1.047 246 T CA 0.216 62.188 62.100 -0.214 0.000 1.140 246 T CB 0.043 68.747 68.868 -0.273 0.000 0.885 246 T HN 0.204 nan 8.240 nan 0.000 0.464 247 I N -0.242 120.133 120.570 -0.324 0.000 3.534 247 I HA 0.322 4.489 4.170 -0.004 0.000 0.251 247 I C -1.304 174.515 176.117 -0.496 0.000 1.136 247 I CA 0.171 61.157 61.300 -0.524 0.000 1.475 247 I CB 0.720 38.271 38.000 -0.748 0.000 1.526 247 I HN 0.314 nan 8.210 nan 0.000 0.454 248 Y N -2.548 117.687 120.300 -0.108 0.000 2.755 248 Y HA 0.492 5.040 4.550 -0.004 0.000 0.368 248 Y C -3.182 172.631 175.900 -0.144 0.000 1.177 248 Y CA -3.235 54.805 58.100 -0.100 0.000 1.290 248 Y CB -0.900 37.513 38.460 -0.078 0.000 1.415 248 Y HN -0.122 nan 8.280 nan 0.000 0.501 249 P HA 0.570 nan 4.420 nan 0.000 0.271 249 P C -0.905 176.423 177.300 0.045 0.000 1.216 249 P CA 0.635 63.675 63.100 -0.101 0.000 0.771 249 P CB 0.938 32.471 31.700 -0.278 0.000 0.864 250 A N 2.403 125.256 122.820 0.055 0.000 2.500 250 A HA 0.639 4.956 4.320 -0.004 0.000 0.288 250 A C -0.574 177.075 177.584 0.109 0.000 1.045 250 A CA -0.491 51.594 52.037 0.079 0.000 0.830 250 A CB 0.780 19.887 19.000 0.179 0.000 1.337 250 A HN 0.503 nan 8.150 nan 0.000 0.400 251 A N 0.980 123.845 122.820 0.075 0.000 2.287 251 A HA 0.711 5.029 4.320 -0.004 0.000 0.273 251 A C 1.465 179.122 177.584 0.122 0.000 1.091 251 A CA 0.487 52.592 52.037 0.113 0.000 0.817 251 A CB -0.033 18.968 19.000 0.002 0.000 1.069 251 A HN 2.833 nan 8.150 nan 0.000 0.492 252 G N -0.362 108.543 108.800 0.174 0.000 2.176 252 G HA2 0.063 4.021 3.960 -0.004 0.000 0.252 252 G HA3 0.063 4.021 3.960 -0.004 0.000 0.252 252 G C 0.691 175.805 174.900 0.356 0.000 1.024 252 G CA 0.667 45.941 45.100 0.290 0.000 0.755 252 G HN 1.795 nan 8.290 nan 0.000 0.507 253 G N -0.435 108.531 108.800 0.277 0.000 2.476 253 G HA2 0.603 4.561 3.960 -0.004 0.000 0.269 253 G HA3 0.603 4.561 3.960 -0.004 0.000 0.269 253 G C 1.185 176.118 174.900 0.055 0.000 1.195 253 G CA 0.809 46.018 45.100 0.182 0.000 0.843 253 G HN 1.226 nan 8.290 nan 0.000 0.545 254 S N 0.608 116.130 115.700 -0.296 0.000 2.402 254 S HA -0.164 4.304 4.470 -0.004 0.000 0.229 254 S C 1.779 176.253 174.600 -0.211 0.000 1.021 254 S CA 1.649 59.428 58.200 -0.702 0.000 0.974 254 S CB -0.230 62.348 63.200 -1.036 0.000 0.800 254 S HN 0.694 nan 8.310 nan 0.000 0.484 255 D N 2.186 122.607 120.400 0.036 0.000 2.097 255 D HA -0.180 4.457 4.640 -0.004 0.000 0.195 255 D C 1.249 177.619 176.300 0.117 0.000 0.989 255 D CA 1.601 55.710 54.000 0.182 0.000 0.827 255 D CB -0.940 39.978 40.800 0.196 0.000 0.966 255 D HN 0.293 nan 8.370 nan 0.000 0.456 256 D N -0.332 120.168 120.400 0.166 0.000 2.117 256 D HA -0.108 4.530 4.640 -0.004 0.000 0.198 256 D C 1.733 178.242 176.300 0.348 0.000 0.982 256 D CA 0.740 54.919 54.000 0.298 0.000 0.828 256 D CB -0.753 40.380 40.800 0.556 0.000 0.967 256 D HN 0.399 nan 8.370 nan 0.000 0.464 257 W N 2.095 123.456 121.300 0.100 0.000 2.333 257 W HA -0.199 4.459 4.660 -0.004 0.000 0.316 257 W C 2.410 178.917 176.519 -0.020 0.000 1.215 257 W CA 2.626 60.007 57.345 0.061 0.000 1.278 257 W CB -0.492 28.997 29.460 0.050 0.000 1.154 257 W HN -0.033 nan 8.180 nan 0.000 0.486 258 A N -0.575 122.135 122.820 -0.182 0.000 1.883 258 A HA -0.288 4.030 4.320 -0.004 0.000 0.217 258 A C 1.927 179.298 177.584 -0.356 0.000 1.186 258 A CA 1.847 53.582 52.037 -0.502 0.000 0.624 258 A CB -1.746 16.931 19.000 -0.537 0.000 0.822 258 A HN 0.604 nan 8.150 nan 0.000 0.444 259 Y N 1.081 121.242 120.300 -0.231 0.000 2.128 259 Y HA -0.239 4.309 4.550 -0.004 0.000 0.284 259 Y C 1.483 177.277 175.900 -0.177 0.000 1.154 259 Y CA 2.230 60.213 58.100 -0.196 0.000 1.149 259 Y CB -0.174 38.152 38.460 -0.223 0.000 0.976 259 Y HN 0.336 nan 8.280 nan 0.000 0.505 260 D N -0.352 120.026 120.400 -0.036 0.000 2.378 260 D HA -0.107 4.531 4.640 -0.004 0.000 0.227 260 D C 1.567 177.690 176.300 -0.295 0.000 1.012 260 D CA 0.606 54.567 54.000 -0.065 0.000 0.905 260 D CB -0.066 40.811 40.800 0.128 0.000 0.895 260 D HN 0.489 nan 8.370 nan 0.000 0.532 261 Q N -0.932 118.577 119.800 -0.485 0.000 2.408 261 Q HA 0.167 4.504 4.340 -0.004 0.000 0.205 261 Q C 1.419 177.205 176.000 -0.356 0.000 0.919 261 Q CA 0.629 56.125 55.803 -0.512 0.000 0.932 261 Q CB 1.197 29.472 28.738 -0.771 0.000 1.058 261 Q HN 0.369 nan 8.270 nan 0.000 0.517 262 G N 0.654 109.227 108.800 -0.377 0.000 2.284 262 G HA2 -0.194 3.764 3.960 -0.004 0.000 0.201 262 G HA3 -0.194 3.764 3.960 -0.004 0.000 0.201 262 G C 0.214 174.914 174.900 -0.335 0.000 0.998 262 G CA -0.376 44.528 45.100 -0.325 0.000 0.651 262 G HN 0.268 nan 8.290 nan 0.000 0.489 263 I N 2.506 122.887 120.570 -0.316 0.000 2.471 263 I HA 0.148 4.315 4.170 -0.004 0.000 0.294 263 I C 1.649 177.593 176.117 -0.289 0.000 1.123 263 I CA -0.365 60.821 61.300 -0.189 0.000 1.336 263 I CB 0.902 38.860 38.000 -0.069 0.000 1.430 263 I HN -0.090 nan 8.210 nan 0.000 0.533 264 K N 4.795 125.005 120.400 -0.317 0.000 2.211 264 K HA -0.058 4.260 4.320 -0.004 0.000 0.203 264 K C -0.086 176.262 176.600 -0.420 0.000 1.050 264 K CA 1.200 57.209 56.287 -0.462 0.000 0.945 264 K CB -0.126 32.037 32.500 -0.561 0.000 0.732 264 K HN 0.444 nan 8.250 nan 0.000 0.451 265 Y N 0.297 120.619 120.300 0.036 0.000 2.593 265 Y HA 0.258 4.806 4.550 -0.004 0.000 0.331 265 Y C 0.006 175.895 175.900 -0.019 0.000 0.986 265 Y CA -0.541 57.553 58.100 -0.009 0.000 1.262 265 Y CB 1.329 39.918 38.460 0.216 0.000 1.098 265 Y HN -0.268 nan 8.280 nan 0.000 0.506 266 S N 4.586 120.177 115.700 -0.182 0.000 2.659 266 S HA 0.747 5.215 4.470 -0.004 0.000 0.312 266 S C -1.304 173.139 174.600 -0.261 0.000 1.114 266 S CA -0.451 57.766 58.200 0.029 0.000 1.063 266 S CB 0.037 63.339 63.200 0.170 0.000 0.996 266 S HN 0.373 nan 8.310 nan 0.000 0.478 267 F N 1.657 121.783 119.950 0.292 0.000 2.576 267 F HA 0.497 5.021 4.527 -0.004 0.000 0.313 267 F C 0.505 176.443 175.800 0.230 0.000 1.078 267 F CA -0.667 57.467 58.000 0.224 0.000 0.921 267 F CB 2.418 41.560 39.000 0.236 0.000 1.232 267 F HN 0.238 nan 8.300 nan 0.000 0.459 268 T N 3.100 117.855 114.554 0.334 0.000 2.770 268 T HA 0.518 4.866 4.350 -0.004 0.000 0.283 268 T C -1.065 173.773 174.700 0.231 0.000 0.988 268 T CA -0.365 61.903 62.100 0.280 0.000 0.957 268 T CB 0.249 69.175 68.868 0.097 0.000 0.930 268 T HN 0.148 nan 8.240 nan 0.000 0.443 269 F N 2.435 122.479 119.950 0.157 0.000 2.420 269 F HA 0.389 4.914 4.527 -0.004 0.000 0.342 269 F C 0.936 176.822 175.800 0.142 0.000 1.113 269 F CA -0.997 57.085 58.000 0.137 0.000 1.059 269 F CB 1.248 40.289 39.000 0.069 0.000 1.128 269 F HN 0.334 nan 8.300 nan 0.000 0.475 270 E N 5.270 125.592 120.200 0.203 0.000 2.102 270 E HA 0.324 4.671 4.350 -0.004 0.000 0.263 270 E C -0.225 176.409 176.600 0.057 0.000 0.894 270 E CA -0.241 56.222 56.400 0.105 0.000 0.746 270 E CB 1.499 31.158 29.700 -0.068 0.000 1.129 270 E HN 0.553 nan 8.360 nan 0.000 0.416 271 L N 1.452 122.783 121.223 0.180 0.000 2.540 271 L HA 0.368 4.706 4.340 -0.004 0.000 0.215 271 L C 1.247 178.188 176.870 0.118 0.000 1.204 271 L CA -0.740 54.219 54.840 0.199 0.000 0.841 271 L CB 0.162 42.354 42.059 0.222 0.000 1.420 271 L HN 0.247 nan 8.230 nan 0.000 0.519 272 R N 0.439 121.033 120.500 0.157 0.000 2.756 272 R HA -0.005 4.333 4.340 -0.004 0.000 0.264 272 R C -0.686 175.695 176.300 0.136 0.000 1.026 272 R CA -0.113 56.060 56.100 0.121 0.000 1.121 272 R CB 0.122 30.499 30.300 0.128 0.000 0.999 272 R HN 0.628 nan 8.270 nan 0.000 0.449 273 D N 0.796 121.223 120.400 0.046 0.000 2.535 273 D HA 0.133 4.771 4.640 -0.004 0.000 0.240 273 D C 0.197 176.529 176.300 0.054 0.000 1.200 273 D CA -0.399 53.615 54.000 0.022 0.000 1.088 273 D CB 0.298 41.099 40.800 0.002 0.000 1.197 273 D HN 0.104 nan 8.370 nan 0.000 0.620 274 K N -1.232 119.168 120.400 -0.001 0.000 2.372 274 K HA 0.366 4.684 4.320 -0.004 0.000 0.200 274 K C 0.685 177.306 176.600 0.035 0.000 1.022 274 K CA 0.471 56.787 56.287 0.048 0.000 1.125 274 K CB 1.144 33.640 32.500 -0.005 0.000 0.855 274 K HN 0.745 nan 8.250 nan 0.000 0.524 275 G N 1.317 109.987 108.800 -0.216 0.000 2.367 275 G HA2 -0.234 3.724 3.960 -0.004 0.000 0.181 275 G HA3 -0.234 3.724 3.960 -0.004 0.000 0.181 275 G C 1.067 175.754 174.900 -0.355 0.000 1.000 275 G CA 0.136 45.043 45.100 -0.322 0.000 0.693 275 G HN 0.283 nan 8.290 nan 0.000 0.480 276 R N -0.462 119.842 120.500 -0.328 0.000 2.081 276 R HA 0.079 4.417 4.340 -0.004 0.000 0.235 276 R C 1.892 177.829 176.300 -0.605 0.000 1.131 276 R CA 2.080 57.915 56.100 -0.442 0.000 0.960 276 R CB -0.189 29.829 30.300 -0.470 0.000 0.856 276 R HN 0.522 nan 8.270 nan 0.000 0.436 277 Y N -1.272 118.870 120.300 -0.263 0.000 2.483 277 Y HA 0.289 4.837 4.550 -0.004 0.000 0.258 277 Y C 1.494 177.160 175.900 -0.390 0.000 1.083 277 Y CA 0.087 58.043 58.100 -0.240 0.000 1.283 277 Y CB 0.968 39.336 38.460 -0.154 0.000 1.178 277 Y HN 0.396 nan 8.280 nan 0.000 0.515 278 G N 1.232 109.662 108.800 -0.617 0.000 2.565 278 G HA2 -0.389 3.568 3.960 -0.004 0.000 0.295 278 G HA3 -0.389 3.568 3.960 -0.004 0.000 0.295 278 G C 0.587 175.048 174.900 -0.732 0.000 1.165 278 G CA 0.762 45.041 45.100 -1.368 0.000 0.977 278 G HN 0.193 nan 8.290 nan 0.000 0.546 279 F N 0.922 120.795 119.950 -0.127 0.000 2.367 279 F HA 0.286 4.810 4.527 -0.004 0.000 0.298 279 F C 2.116 177.829 175.800 -0.144 0.000 1.094 279 F CA 0.709 58.714 58.000 0.008 0.000 1.409 279 F CB 0.051 39.067 39.000 0.027 0.000 1.064 279 F HN 0.173 nan 8.300 nan 0.000 0.528 280 I N 2.162 122.728 120.570 -0.007 0.000 2.571 280 I HA 0.085 4.252 4.170 -0.004 0.000 0.282 280 I C -0.099 175.996 176.117 -0.037 0.000 1.085 280 I CA -0.388 60.846 61.300 -0.109 0.000 1.677 280 I CB -1.472 36.467 38.000 -0.103 0.000 1.460 280 I HN -0.057 nan 8.210 nan 0.000 0.693 281 L N 6.780 128.013 121.223 0.017 0.000 2.418 281 L HA 0.338 4.676 4.340 -0.004 0.000 0.274 281 L C -1.789 175.126 176.870 0.076 0.000 1.135 281 L CA -1.023 53.845 54.840 0.046 0.000 0.870 281 L CB 0.139 42.289 42.059 0.152 0.000 1.154 281 L HN 0.130 nan 8.230 nan 0.000 0.462 282 P HA -0.019 nan 4.420 nan 0.000 0.268 282 P C -0.035 177.274 177.300 0.015 0.000 1.208 282 P CA 0.013 63.050 63.100 -0.105 0.000 0.777 282 P CB 0.556 32.042 31.700 -0.356 0.000 0.875 283 E N 0.950 121.156 120.200 0.011 0.000 2.209 283 E HA -0.153 4.195 4.350 -0.004 0.000 0.196 283 E C 1.833 178.354 176.600 -0.131 0.000 0.993 283 E CA 1.629 57.926 56.400 -0.172 0.000 0.819 283 E CB -0.282 29.330 29.700 -0.145 0.000 0.745 283 E HN 0.559 nan 8.360 nan 0.000 0.477 284 S N 0.597 116.239 115.700 -0.097 0.000 2.500 284 S HA -0.157 4.311 4.470 -0.004 0.000 0.239 284 S C 1.686 176.226 174.600 -0.100 0.000 0.989 284 S CA 0.785 58.932 58.200 -0.088 0.000 0.951 284 S CB -0.017 63.132 63.200 -0.086 0.000 0.759 284 S HN 0.250 nan 8.310 nan 0.000 0.523 285 Q N -0.183 119.556 119.800 -0.102 0.000 2.282 285 Q HA 0.375 4.712 4.340 -0.004 0.000 0.206 285 Q C 1.485 177.428 176.000 -0.094 0.000 0.878 285 Q CA -0.145 55.601 55.803 -0.096 0.000 0.944 285 Q CB -0.027 28.673 28.738 -0.063 0.000 1.100 285 Q HN 0.594 nan 8.270 nan 0.000 0.509 286 I N 1.257 121.761 120.570 -0.110 0.000 2.142 286 I HA -0.369 3.799 4.170 -0.004 0.000 0.240 286 I C 2.520 178.469 176.117 -0.281 0.000 1.078 286 I CA 1.720 62.940 61.300 -0.135 0.000 1.343 286 I CB -0.153 37.750 38.000 -0.161 0.000 1.046 286 I HN 0.277 nan 8.210 nan 0.000 0.405 287 Q N 1.648 121.286 119.800 -0.271 0.000 2.079 287 Q HA -0.120 4.218 4.340 -0.004 0.000 0.200 287 Q C 2.162 177.932 176.000 -0.383 0.000 0.974 287 Q CA 1.848 57.356 55.803 -0.491 0.000 0.840 287 Q CB -0.853 27.858 28.738 -0.045 0.000 0.898 287 Q HN 0.394 nan 8.270 nan 0.000 0.430 288 A N 0.829 123.511 122.820 -0.229 0.000 1.883 288 A HA -0.204 4.113 4.320 -0.004 0.000 0.217 288 A C 2.369 179.917 177.584 -0.060 0.000 1.186 288 A CA 2.102 54.010 52.037 -0.215 0.000 0.624 288 A CB -1.367 17.323 19.000 -0.516 0.000 0.822 288 A HN 0.528 nan 8.150 nan 0.000 0.444 289 T N -0.717 113.776 114.554 -0.102 0.000 2.708 289 T HA -0.202 4.146 4.350 -0.004 0.000 0.266 289 T C 1.925 176.589 174.700 -0.059 0.000 1.037 289 T CA 1.641 63.731 62.100 -0.017 0.000 1.146 289 T CB -0.750 68.131 68.868 0.022 0.000 0.865 289 T HN 0.567 nan 8.240 nan 0.000 0.435 290 C N 1.581 120.730 119.300 -0.252 0.000 2.425 290 C HA -0.017 4.441 4.460 -0.004 0.000 0.277 290 C C 2.850 177.690 174.990 -0.250 0.000 1.280 290 C CA 0.259 59.071 59.018 -0.342 0.000 1.744 290 C CB -0.943 26.066 27.740 -1.218 0.000 1.989 290 C HN 0.565 nan 8.230 nan 0.000 0.491 291 E N 1.121 121.170 120.200 -0.252 0.000 2.051 291 E HA -0.210 4.137 4.350 -0.004 0.000 0.192 291 E C 2.165 178.838 176.600 0.122 0.000 0.991 291 E CA 1.594 58.039 56.400 0.074 0.000 0.799 291 E CB -0.530 29.277 29.700 0.179 0.000 0.748 291 E HN 0.829 nan 8.360 nan 0.000 0.449 292 E N 0.653 120.926 120.200 0.122 0.000 2.150 292 E HA -0.120 4.227 4.350 -0.004 0.000 0.193 292 E C 1.869 178.480 176.600 0.019 0.000 0.985 292 E CA 1.396 57.836 56.400 0.067 0.000 0.814 292 E CB -0.391 29.381 29.700 0.121 0.000 0.752 292 E HN -0.008 nan 8.360 nan 0.000 0.466 293 T N 1.000 115.563 114.554 0.015 0.000 2.867 293 T HA -0.063 4.285 4.350 -0.004 0.000 0.268 293 T C 1.793 176.540 174.700 0.079 0.000 1.057 293 T CA 1.163 63.217 62.100 -0.076 0.000 1.136 293 T CB -0.062 68.585 68.868 -0.368 0.000 0.874 293 T HN 0.119 nan 8.240 nan 0.000 0.466 294 M N 1.045 120.821 119.600 0.293 0.000 2.108 294 M HA 0.006 4.484 4.480 -0.004 0.000 0.261 294 M C 2.250 178.704 176.300 0.257 0.000 1.066 294 M CA 1.361 56.897 55.300 0.393 0.000 1.107 294 M CB -1.306 31.521 32.600 0.378 0.000 1.356 294 M HN 0.287 nan 8.290 nan 0.000 0.406 295 L N -0.612 120.712 121.223 0.169 0.000 2.042 295 L HA -0.216 4.122 4.340 -0.004 0.000 0.210 295 L C 2.688 179.648 176.870 0.151 0.000 1.076 295 L CA 1.417 56.339 54.840 0.137 0.000 0.749 295 L CB -1.170 40.928 42.059 0.064 0.000 0.893 295 L HN 0.275 nan 8.230 nan 0.000 0.432 296 A N 0.367 123.246 122.820 0.099 0.000 1.873 296 A HA -0.166 4.152 4.320 -0.004 0.000 0.215 296 A C 2.176 179.872 177.584 0.188 0.000 1.186 296 A CA 1.348 53.448 52.037 0.105 0.000 0.616 296 A CB -0.471 18.585 19.000 0.094 0.000 0.823 296 A HN 0.254 nan 8.150 nan 0.000 0.442 297 I N 0.100 120.760 120.570 0.151 0.000 2.226 297 I HA -0.218 3.950 4.170 -0.004 0.000 0.245 297 I C 2.231 178.484 176.117 0.227 0.000 1.100 297 I CA 1.646 63.034 61.300 0.146 0.000 1.374 297 I CB -1.211 36.902 38.000 0.189 0.000 1.057 297 I HN 0.380 nan 8.210 nan 0.000 0.413 298 K N -0.299 120.272 120.400 0.285 0.000 2.097 298 K HA -0.221 4.096 4.320 -0.004 0.000 0.205 298 K C 2.228 178.954 176.600 0.210 0.000 1.050 298 K CA 1.310 57.795 56.287 0.330 0.000 0.938 298 K CB -0.366 32.387 32.500 0.422 0.000 0.718 298 K HN 0.254 nan 8.250 nan 0.000 0.442 299 Y N 1.410 121.771 120.300 0.101 0.000 2.145 299 Y HA -0.272 4.276 4.550 -0.003 0.000 0.286 299 Y C 2.052 177.972 175.900 0.033 0.000 1.145 299 Y CA 1.232 59.362 58.100 0.049 0.000 1.148 299 Y CB -0.175 38.279 38.460 -0.009 0.000 0.981 299 Y HN -0.253 nan 8.280 nan 0.000 0.507 300 V N -0.287 119.759 119.914 0.220 0.000 2.343 300 V HA -0.334 3.784 4.120 -0.004 0.000 0.247 300 V C 2.249 178.342 176.094 -0.001 0.000 1.051 300 V CA 2.410 64.779 62.300 0.114 0.000 1.036 300 V CB -1.060 30.814 31.823 0.085 0.000 0.654 300 V HN 0.514 nan 8.190 nan 0.000 0.451 301 T N 0.179 114.685 114.554 -0.081 0.000 2.684 301 T HA -0.233 4.115 4.350 -0.004 0.000 0.267 301 T C 1.847 176.300 174.700 -0.411 0.000 1.036 301 T CA 2.000 63.897 62.100 -0.338 0.000 1.148 301 T CB -0.470 68.030 68.868 -0.612 0.000 0.863 301 T HN 0.530 nan 8.240 nan 0.000 0.436 302 N N 0.250 118.788 118.700 -0.270 0.000 2.069 302 N HA -0.154 4.584 4.740 -0.004 0.000 0.191 302 N C 1.627 177.112 175.510 -0.043 0.000 1.031 302 N CA 1.448 54.510 53.050 0.020 0.000 0.852 302 N CB -0.491 38.041 38.487 0.075 0.000 1.018 302 N HN 0.486 nan 8.380 nan 0.000 0.423 303 Y N 0.410 120.579 120.300 -0.219 0.000 2.081 303 Y HA -0.221 4.327 4.550 -0.004 0.000 0.280 303 Y C 2.237 178.083 175.900 -0.090 0.000 1.163 303 Y CA 1.868 59.887 58.100 -0.134 0.000 1.135 303 Y CB -0.564 37.771 38.460 -0.207 0.000 0.970 303 Y HN -0.039 nan 8.280 nan 0.000 0.498 304 V N 0.465 120.319 119.914 -0.099 0.000 2.287 304 V HA -0.344 3.774 4.120 -0.004 0.000 0.248 304 V C 2.497 178.525 176.094 -0.109 0.000 1.053 304 V CA 2.047 64.208 62.300 -0.233 0.000 1.027 304 V CB -0.810 30.890 31.823 -0.206 0.000 0.646 304 V HN 0.514 nan 8.190 nan 0.000 0.447 305 L N 0.259 121.424 121.223 -0.097 0.000 2.042 305 L HA -0.127 4.211 4.340 -0.004 0.000 0.210 305 L C 2.224 179.064 176.870 -0.050 0.000 1.076 305 L CA 1.918 56.730 54.840 -0.047 0.000 0.749 305 L CB -0.721 41.346 42.059 0.012 0.000 0.893 305 L HN 0.502 nan 8.230 nan 0.000 0.432 306 G N -2.756 105.991 108.800 -0.088 0.000 2.920 306 G HA2 -0.094 3.863 3.960 -0.004 0.000 0.208 306 G HA3 -0.094 3.863 3.960 -0.004 0.000 0.208 306 G C 0.647 175.342 174.900 -0.342 0.000 1.159 306 G CA -0.062 44.932 45.100 -0.176 0.000 0.784 306 G HN 0.502 nan 8.290 nan 0.000 0.535 307 H N -0.129 118.794 119.070 -0.244 0.000 2.779 307 H HA 0.309 4.863 4.556 -0.004 0.000 0.230 307 H C 0.090 175.402 175.328 -0.027 0.000 1.365 307 H CA -0.383 55.561 56.048 -0.172 0.000 1.086 307 H CB 0.403 30.002 29.762 -0.272 0.000 2.038 307 H HN 0.127 nan 8.280 nan 0.000 0.558 308 L N 0.000 121.245 121.223 0.037 0.000 2.949 308 L HA 0.000 4.338 4.340 -0.004 0.000 0.249 308 L CA 0.000 54.874 54.840 0.057 0.000 0.813 308 L CB 0.000 42.073 42.059 0.024 0.000 0.961 308 L HN 0.000 nan 8.230 nan 0.000 0.502