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 2hq5_1_B DATA FIRST_RESID 2 DATA SEQUENCE NLKDKILGVA KELFIKNGYN ATTTGEIVKL SESSKGNLYY HFKTKENLFL DATA SEQUENCE EILNIEESKW QEQWKKEQIK AKTNREKFYL YNELSLTTEY YYPLQNAIIE DATA SEQUENCE FYTEYYKTNS XNEKMNKLEN KYIDAYHVIF KEGNLNGEWS INDVNAVSKI DATA SEQUENCE AANAVNGIVT FTHEQNINER IKLMNKFSQI FLNGLS 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.522 175.510 0.020 0.000 1.280 2 N CA 0.000 53.061 53.050 0.018 0.000 0.885 2 N CB 0.000 38.502 38.487 0.025 0.000 1.341 3 L N 1.559 122.790 121.223 0.014 0.000 2.541 3 L HA 0.294 3.858 4.340 -1.292 0.000 0.187 3 L C 2.022 178.908 176.870 0.028 0.000 1.098 3 L CA 0.975 55.825 54.840 0.017 0.000 0.846 3 L CB -0.702 41.357 42.059 0.000 0.000 1.151 3 L HN 0.782 nan 8.230 nan 0.000 0.492 4 K N 0.192 120.586 120.400 -0.010 0.000 2.152 4 K HA -0.201 3.343 4.320 -1.292 0.000 0.206 4 K C 0.321 176.977 176.600 0.094 0.000 1.048 4 K CA 2.080 58.341 56.287 -0.042 0.000 0.933 4 K CB 0.018 32.426 32.500 -0.153 0.000 0.721 4 K HN 0.302 nan 8.250 nan 0.000 0.447 5 D N -0.414 120.031 120.400 0.074 0.000 2.460 5 D HA 0.055 3.920 4.640 -1.292 0.000 0.229 5 D C 1.003 177.352 176.300 0.081 0.000 1.170 5 D CA 0.276 54.333 54.000 0.094 0.000 0.827 5 D CB 1.035 41.875 40.800 0.066 0.000 0.973 5 D HN 0.285 nan 8.370 nan 0.000 0.496 6 K N -0.218 120.233 120.400 0.085 0.000 2.424 6 K HA 0.241 3.786 4.320 -1.292 0.000 0.198 6 K C 1.548 178.192 176.600 0.074 0.000 1.190 6 K CA 0.002 56.327 56.287 0.064 0.000 0.935 6 K CB -0.406 32.122 32.500 0.047 0.000 1.087 6 K HN 0.088 nan 8.250 nan 0.000 0.524 7 I N 1.003 121.646 120.570 0.122 0.000 2.193 7 I HA -0.116 3.278 4.170 -1.292 0.000 0.240 7 I C 2.423 178.594 176.117 0.091 0.000 1.084 7 I CA 0.941 62.321 61.300 0.133 0.000 1.365 7 I CB -0.242 37.928 38.000 0.283 0.000 1.064 7 I HN 0.122 nan 8.210 nan 0.000 0.410 8 L N 0.923 122.240 121.223 0.157 0.000 2.043 8 L HA -0.207 3.358 4.340 -1.292 0.000 0.212 8 L C 2.632 179.525 176.870 0.038 0.000 1.075 8 L CA 1.744 56.636 54.840 0.087 0.000 0.752 8 L CB -1.184 40.965 42.059 0.151 0.000 0.891 8 L HN 0.368 nan 8.230 nan 0.000 0.432 9 G N -0.980 107.850 108.800 0.050 0.000 2.470 9 G HA2 -0.116 3.068 3.960 -1.292 0.000 0.220 9 G HA3 -0.116 3.068 3.960 -1.292 0.000 0.220 9 G C 1.477 176.379 174.900 0.004 0.000 1.121 9 G CA 0.895 46.016 45.100 0.035 0.000 0.766 9 G HN 0.256 nan 8.290 nan 0.000 0.553 10 V N 0.756 120.658 119.914 -0.020 0.000 2.575 10 V HA 0.129 3.473 4.120 -1.292 0.000 0.242 10 V C 3.155 179.160 176.094 -0.148 0.000 1.045 10 V CA 1.345 63.608 62.300 -0.061 0.000 1.065 10 V CB -0.451 31.340 31.823 -0.053 0.000 0.717 10 V HN 0.398 nan 8.190 nan 0.000 0.467 11 A N 0.663 123.365 122.820 -0.197 0.000 1.865 11 A HA -0.307 3.238 4.320 -1.292 0.000 0.217 11 A C 2.301 179.665 177.584 -0.365 0.000 1.191 11 A CA 2.549 54.319 52.037 -0.445 0.000 0.623 11 A CB -0.592 18.211 19.000 -0.328 0.000 0.826 11 A HN 0.514 nan 8.150 nan 0.000 0.444 12 K N -0.825 119.530 120.400 -0.075 0.000 2.001 12 K HA -0.246 3.299 4.320 -1.292 0.000 0.214 12 K C 2.047 178.675 176.600 0.047 0.000 1.050 12 K CA 1.800 58.124 56.287 0.061 0.000 0.934 12 K CB -0.244 32.291 32.500 0.060 0.000 0.718 12 K HN 0.373 nan 8.250 nan 0.000 0.443 13 E N 0.508 120.708 120.200 -0.001 0.000 2.118 13 E HA -0.183 3.392 4.350 -1.292 0.000 0.195 13 E C 2.060 178.656 176.600 -0.006 0.000 0.992 13 E CA 1.074 57.477 56.400 0.006 0.000 0.804 13 E CB -0.086 29.611 29.700 -0.005 0.000 0.741 13 E HN 0.229 nan 8.360 nan 0.000 0.458 14 L N -0.541 120.630 121.223 -0.086 0.000 2.072 14 L HA -0.045 3.519 4.340 -1.292 0.000 0.205 14 L C 2.272 179.152 176.870 0.017 0.000 1.079 14 L CA 1.229 56.011 54.840 -0.097 0.000 0.752 14 L CB -0.905 41.017 42.059 -0.228 0.000 0.906 14 L HN 0.140 nan 8.230 nan 0.000 0.436 15 F N -0.944 119.034 119.950 0.047 0.000 2.269 15 F HA -0.236 3.514 4.527 -1.295 0.000 0.301 15 F C 2.266 178.114 175.800 0.080 0.000 1.082 15 F CA 0.486 58.541 58.000 0.092 0.000 1.360 15 F CB -0.090 39.045 39.000 0.224 0.000 1.041 15 F HN 0.059 nan 8.300 nan 0.000 0.512 16 I N -0.125 120.583 120.570 0.230 0.000 2.188 16 I HA -0.246 3.148 4.170 -1.292 0.000 0.237 16 I C 2.497 178.672 176.117 0.097 0.000 1.073 16 I CA 1.033 62.411 61.300 0.129 0.000 1.359 16 I CB -0.519 37.530 38.000 0.082 0.000 1.083 16 I HN -0.016 nan 8.210 nan 0.000 0.412 17 K N 1.144 121.590 120.400 0.076 0.000 1.987 17 K HA -0.176 3.369 4.320 -1.292 0.000 0.216 17 K C 1.154 177.794 176.600 0.067 0.000 1.051 17 K CA 1.535 57.857 56.287 0.058 0.000 0.942 17 K CB -0.021 32.501 32.500 0.036 0.000 0.722 17 K HN 0.292 nan 8.250 nan 0.000 0.444 18 N N -0.666 118.077 118.700 0.073 0.000 2.465 18 N HA 0.149 4.113 4.740 -1.292 0.000 0.294 18 N C 0.541 176.122 175.510 0.119 0.000 1.333 18 N CA 0.251 53.347 53.050 0.077 0.000 0.932 18 N CB -0.227 38.294 38.487 0.057 0.000 1.092 18 N HN 0.317 nan 8.380 nan 0.000 0.519 19 G N -1.488 107.387 108.800 0.126 0.000 2.971 19 G HA2 0.253 3.438 3.960 -1.292 0.000 0.235 19 G HA3 0.253 3.438 3.960 -1.292 0.000 0.235 19 G C 0.139 175.164 174.900 0.208 0.000 1.351 19 G CA -0.203 44.986 45.100 0.149 0.000 1.039 19 G HN 0.498 nan 8.290 nan 0.000 0.563 20 Y N 0.478 120.777 120.300 -0.002 0.000 2.114 20 Y HA -0.105 3.669 4.550 -1.294 0.000 0.284 20 Y C 2.773 178.709 175.900 0.060 0.000 1.119 20 Y CA 2.403 60.404 58.100 -0.166 0.000 1.108 20 Y CB -0.206 38.027 38.460 -0.379 0.000 0.995 20 Y HN 0.391 nan 8.280 nan 0.000 0.491 21 N N 0.883 119.625 118.700 0.070 0.000 2.043 21 N HA -0.237 3.727 4.740 -1.292 0.000 0.193 21 N C 2.082 177.587 175.510 -0.009 0.000 1.037 21 N CA 1.526 54.585 53.050 0.016 0.000 0.851 21 N CB -1.069 37.475 38.487 0.095 0.000 1.027 21 N HN 0.509 nan 8.380 nan 0.000 0.422 22 A N 0.772 123.613 122.820 0.036 0.000 1.944 22 A HA -0.204 3.340 4.320 -1.292 0.000 0.222 22 A C 1.396 178.985 177.584 0.008 0.000 1.237 22 A CA 2.337 54.393 52.037 0.031 0.000 0.668 22 A CB -1.481 17.551 19.000 0.054 0.000 0.830 22 A HN 0.578 nan 8.150 nan 0.000 0.471 23 T N -3.194 111.366 114.554 0.010 0.000 2.795 23 T HA 0.547 4.121 4.350 -1.292 0.000 0.282 23 T C -0.349 174.309 174.700 -0.070 0.000 0.980 23 T CA 0.152 62.224 62.100 -0.046 0.000 1.012 23 T CB 1.514 70.308 68.868 -0.123 0.000 0.936 23 T HN 0.367 nan 8.240 nan 0.000 0.457 24 T N 1.030 115.542 114.554 -0.070 0.000 2.926 24 T HA 0.450 4.024 4.350 -1.292 0.000 0.289 24 T C 1.855 176.524 174.700 -0.052 0.000 1.054 24 T CA 0.126 62.192 62.100 -0.056 0.000 1.015 24 T CB 1.195 70.048 68.868 -0.025 0.000 1.167 24 T HN 0.928 nan 8.240 nan 0.000 0.526 25 T N 0.258 114.799 114.554 -0.021 0.000 2.718 25 T HA -0.134 3.441 4.350 -1.292 0.000 0.266 25 T C 1.988 176.685 174.700 -0.004 0.000 1.033 25 T CA 2.073 64.172 62.100 -0.002 0.000 1.151 25 T CB -1.215 67.673 68.868 0.033 0.000 0.853 25 T HN 0.751 nan 8.240 nan 0.000 0.466 26 G N 1.346 110.143 108.800 -0.005 0.000 2.434 26 G HA2 -0.109 3.075 3.960 -1.292 0.000 0.214 26 G HA3 -0.109 3.075 3.960 -1.292 0.000 0.214 26 G C 1.454 176.343 174.900 -0.018 0.000 1.202 26 G CA 0.661 45.758 45.100 -0.004 0.000 0.788 26 G HN 0.625 nan 8.290 nan 0.000 0.539 27 E N 0.073 120.254 120.200 -0.031 0.000 2.169 27 E HA -0.196 3.378 4.350 -1.292 0.000 0.202 27 E C 2.483 179.050 176.600 -0.055 0.000 1.016 27 E CA 0.903 57.277 56.400 -0.043 0.000 0.817 27 E CB -0.157 29.509 29.700 -0.056 0.000 0.736 27 E HN 0.318 nan 8.360 nan 0.000 0.462 28 I N 0.638 121.165 120.570 -0.071 0.000 2.090 28 I HA -0.235 3.160 4.170 -1.292 0.000 0.236 28 I C 2.534 178.633 176.117 -0.030 0.000 1.064 28 I CA 1.039 62.294 61.300 -0.076 0.000 1.324 28 I CB -1.273 36.676 38.000 -0.086 0.000 1.044 28 I HN 0.020 nan 8.210 nan 0.000 0.399 29 V N 1.511 121.420 119.914 -0.008 0.000 2.370 29 V HA -0.364 2.980 4.120 -1.292 0.000 0.252 29 V C 3.044 179.139 176.094 0.002 0.000 1.068 29 V CA 2.806 65.112 62.300 0.009 0.000 1.061 29 V CB -1.609 30.224 31.823 0.017 0.000 0.656 29 V HN 0.608 nan 8.190 nan 0.000 0.455 30 K N -0.103 120.293 120.400 -0.007 0.000 1.969 30 K HA -0.105 3.439 4.320 -1.292 0.000 0.216 30 K C 2.307 178.903 176.600 -0.007 0.000 1.048 30 K CA 2.610 58.893 56.287 -0.007 0.000 0.948 30 K CB -1.563 30.931 32.500 -0.011 0.000 0.726 30 K HN 0.586 nan 8.250 nan 0.000 0.442 31 L N 0.364 121.579 121.223 -0.014 0.000 2.056 31 L HA 0.066 3.631 4.340 -1.292 0.000 0.207 31 L C 2.759 179.626 176.870 -0.005 0.000 1.078 31 L CA 2.931 57.764 54.840 -0.012 0.000 0.749 31 L CB -1.564 40.482 42.059 -0.021 0.000 0.901 31 L HN 0.622 nan 8.230 nan 0.000 0.433 32 S N -1.450 114.247 115.700 -0.006 0.000 2.442 32 S HA -0.143 3.552 4.470 -1.292 0.000 0.236 32 S C 0.759 175.369 174.600 0.016 0.000 1.007 32 S CA 0.642 58.848 58.200 0.009 0.000 0.965 32 S CB -0.574 62.636 63.200 0.017 0.000 0.773 32 S HN 0.778 nan 8.310 nan 0.000 0.504 33 E N 0.478 120.685 120.200 0.011 0.000 2.937 33 E HA -0.111 3.464 4.350 -1.292 0.000 0.152 33 E C -0.310 176.300 176.600 0.018 0.000 1.769 33 E CA 0.301 56.708 56.400 0.012 0.000 0.688 33 E CB -1.423 28.283 29.700 0.009 0.000 1.091 33 E HN 0.377 nan 8.360 nan 0.000 0.362 34 S N -0.759 114.953 115.700 0.021 0.000 3.407 34 S HA 0.621 4.315 4.470 -1.292 0.000 0.315 34 S C -0.500 174.115 174.600 0.024 0.000 1.211 34 S CA -0.239 57.976 58.200 0.025 0.000 1.148 34 S CB 1.409 64.633 63.200 0.040 0.000 1.511 34 S HN 0.547 nan 8.310 nan 0.000 0.604 35 S N 0.478 116.197 115.700 0.032 0.000 3.605 35 S HA 0.531 4.225 4.470 -1.292 0.000 0.301 35 S C 0.427 175.054 174.600 0.045 0.000 1.083 35 S CA -0.254 57.963 58.200 0.029 0.000 1.109 35 S CB 0.336 63.546 63.200 0.017 0.000 1.364 35 S HN 0.671 nan 8.310 nan 0.000 0.758 36 K N 0.863 121.286 120.400 0.040 0.000 2.121 36 K HA 0.262 3.806 4.320 -1.292 0.000 0.203 36 K C 2.139 178.785 176.600 0.077 0.000 1.041 36 K CA 1.606 57.927 56.287 0.055 0.000 0.969 36 K CB -1.743 30.778 32.500 0.034 0.000 0.799 36 K HN 0.706 nan 8.250 nan 0.000 0.456 37 G N 2.177 111.002 108.800 0.042 0.000 2.624 37 G HA2 -0.421 2.764 3.960 -1.292 0.000 0.221 37 G HA3 -0.421 2.764 3.960 -1.292 0.000 0.221 37 G C 1.171 176.151 174.900 0.134 0.000 1.169 37 G CA 1.781 46.909 45.100 0.046 0.000 0.771 37 G HN 0.501 nan 8.290 nan 0.000 0.598 38 N N 0.397 119.157 118.700 0.100 0.000 2.106 38 N HA -0.146 3.818 4.740 -1.292 0.000 0.200 38 N C 0.912 176.530 175.510 0.180 0.000 1.014 38 N CA 1.141 54.253 53.050 0.104 0.000 0.891 38 N CB -0.508 38.036 38.487 0.097 0.000 1.069 38 N HN 0.213 nan 8.380 nan 0.000 0.490 39 L N 0.586 121.954 121.223 0.242 0.000 2.382 39 L HA 0.077 3.641 4.340 -1.292 0.000 0.259 39 L C 0.089 177.169 176.870 0.349 0.000 1.291 39 L CA 0.770 55.810 54.840 0.333 0.000 1.176 39 L CB -1.441 40.779 42.059 0.270 0.000 1.373 39 L HN 0.344 nan 8.230 nan 0.000 0.426 40 Y N 1.610 122.018 120.300 0.180 0.000 3.331 40 Y HA -0.040 4.526 4.550 0.027 0.000 0.172 40 Y C 1.755 177.774 175.900 0.198 0.000 0.942 40 Y CA 0.036 58.231 58.100 0.160 0.000 1.797 40 Y CB -0.071 38.460 38.460 0.119 0.000 1.426 40 Y HN 0.127 nan 8.280 nan 0.000 0.316 41 Y N 1.339 121.532 120.300 -0.178 0.000 2.062 41 Y HA -0.166 3.598 4.550 -1.310 0.000 0.272 41 Y C 2.594 178.481 175.900 -0.022 0.000 1.117 41 Y CA 2.822 60.774 58.100 -0.247 0.000 1.095 41 Y CB -1.055 37.319 38.460 -0.143 0.000 0.985 41 Y HN 0.391 nan 8.280 nan 0.000 0.479 42 H N -2.069 116.897 119.070 -0.173 0.000 2.448 42 H HA 0.090 3.873 4.556 -1.289 0.000 0.292 42 H C 0.113 175.499 175.328 0.097 0.000 1.035 42 H CA 0.170 56.080 56.048 -0.229 0.000 1.349 42 H CB -0.053 29.522 29.762 -0.312 0.000 1.425 42 H HN 0.132 nan 8.280 nan 0.000 0.539 43 F N 2.133 122.150 119.950 0.112 0.000 2.329 43 F HA 0.163 3.912 4.527 -1.296 0.000 0.362 43 F C 0.768 176.609 175.800 0.069 0.000 1.113 43 F CA -0.974 57.076 58.000 0.083 0.000 1.212 43 F CB 0.785 39.847 39.000 0.104 0.000 1.509 43 F HN 0.047 nan 8.300 nan 0.000 0.546 44 K N 0.572 121.095 120.400 0.206 0.000 1.993 44 K HA -0.058 3.486 4.320 -1.292 0.000 0.222 44 K C 1.197 177.881 176.600 0.140 0.000 1.021 44 K CA 0.925 57.284 56.287 0.120 0.000 1.023 44 K CB -0.276 32.257 32.500 0.056 0.000 0.799 44 K HN 0.378 nan 8.250 nan 0.000 0.444 45 T N -0.250 114.365 114.554 0.101 0.000 2.862 45 T HA 0.093 3.667 4.350 -1.292 0.000 0.276 45 T C 1.074 175.825 174.700 0.085 0.000 0.974 45 T CA -0.479 61.678 62.100 0.095 0.000 0.966 45 T CB 1.320 70.232 68.868 0.073 0.000 1.072 45 T HN 0.350 nan 8.240 nan 0.000 0.538 46 K N 0.509 120.967 120.400 0.098 0.000 2.032 46 K HA -0.163 3.382 4.320 -1.292 0.000 0.209 46 K C 1.964 178.664 176.600 0.167 0.000 1.048 46 K CA 2.286 58.644 56.287 0.118 0.000 0.927 46 K CB -0.270 32.304 32.500 0.124 0.000 0.712 46 K HN 0.837 nan 8.250 nan 0.000 0.441 47 E N -0.329 119.945 120.200 0.123 0.000 2.333 47 E HA -0.211 3.364 4.350 -1.292 0.000 0.198 47 E C 1.567 178.213 176.600 0.077 0.000 1.007 47 E CA 1.252 57.731 56.400 0.132 0.000 0.845 47 E CB -0.178 29.451 29.700 -0.118 0.000 0.766 47 E HN 0.285 nan 8.360 nan 0.000 0.507 48 N N 0.603 119.330 118.700 0.045 0.000 2.173 48 N HA -0.090 3.874 4.740 -1.292 0.000 0.184 48 N C 1.644 177.123 175.510 -0.051 0.000 1.025 48 N CA 0.599 53.654 53.050 0.009 0.000 0.852 48 N CB -0.095 38.414 38.487 0.037 0.000 0.998 48 N HN 0.234 nan 8.380 nan 0.000 0.427 49 L N -0.238 120.921 121.223 -0.108 0.000 2.191 49 L HA 0.055 3.620 4.340 -1.292 0.000 0.212 49 L C 1.711 178.535 176.870 -0.077 0.000 1.103 49 L CA 1.407 56.035 54.840 -0.353 0.000 0.769 49 L CB -0.768 41.043 42.059 -0.413 0.000 0.908 49 L HN 0.224 nan 8.230 nan 0.000 0.438 50 F N -0.952 118.943 119.950 -0.091 0.000 2.074 50 F HA -0.107 3.643 4.527 -1.296 0.000 0.290 50 F C 2.028 177.663 175.800 -0.275 0.000 1.118 50 F CA 1.016 58.921 58.000 -0.157 0.000 1.199 50 F CB -0.145 38.643 39.000 -0.353 0.000 1.012 50 F HN 0.008 nan 8.300 nan 0.000 0.472 51 L N 1.052 122.092 121.223 -0.305 0.000 2.270 51 L HA -0.235 3.330 4.340 -1.292 0.000 0.217 51 L C 2.128 178.834 176.870 -0.273 0.000 1.107 51 L CA 1.662 56.289 54.840 -0.356 0.000 0.772 51 L CB -1.215 40.732 42.059 -0.186 0.000 0.902 51 L HN 0.279 nan 8.230 nan 0.000 0.439 52 E N 0.246 120.327 120.200 -0.199 0.000 2.006 52 E HA -0.169 3.405 4.350 -1.292 0.000 0.192 52 E C 2.224 178.732 176.600 -0.154 0.000 0.993 52 E CA 1.406 57.730 56.400 -0.126 0.000 0.808 52 E CB -0.279 29.378 29.700 -0.071 0.000 0.764 52 E HN 0.421 nan 8.360 nan 0.000 0.449 53 I N 0.783 121.239 120.570 -0.190 0.000 2.194 53 I HA -0.306 3.089 4.170 -1.292 0.000 0.246 53 I C 2.348 178.327 176.117 -0.229 0.000 1.093 53 I CA 1.056 62.254 61.300 -0.170 0.000 1.355 53 I CB -0.441 37.481 38.000 -0.130 0.000 1.046 53 I HN 0.210 nan 8.210 nan 0.000 0.413 54 L N 0.507 121.490 121.223 -0.400 0.000 2.131 54 L HA -0.234 3.330 4.340 -1.292 0.000 0.210 54 L C 2.322 179.120 176.870 -0.120 0.000 1.092 54 L CA 1.623 56.278 54.840 -0.308 0.000 0.759 54 L CB -0.885 40.894 42.059 -0.466 0.000 0.903 54 L HN 0.413 nan 8.230 nan 0.000 0.435 55 N N 0.633 119.246 118.700 -0.144 0.000 2.062 55 N HA -0.170 3.794 4.740 -1.292 0.000 0.191 55 N C 1.781 177.246 175.510 -0.076 0.000 1.042 55 N CA 1.188 54.180 53.050 -0.097 0.000 0.845 55 N CB 0.039 38.471 38.487 -0.093 0.000 1.024 55 N HN 0.011 nan 8.380 nan 0.000 0.424 56 I N 1.500 122.024 120.570 -0.077 0.000 2.043 56 I HA -0.271 3.124 4.170 -1.292 0.000 0.231 56 I C 2.148 178.204 176.117 -0.102 0.000 1.024 56 I CA 1.535 62.788 61.300 -0.078 0.000 1.309 56 I CB -1.546 36.417 38.000 -0.062 0.000 1.030 56 I HN 0.353 nan 8.210 nan 0.000 0.389 57 E N 0.503 120.653 120.200 -0.083 0.000 2.136 57 E HA -0.279 3.296 4.350 -1.292 0.000 0.208 57 E C 2.027 178.654 176.600 0.045 0.000 1.035 57 E CA 1.414 57.785 56.400 -0.049 0.000 0.838 57 E CB -0.469 29.264 29.700 0.055 0.000 0.748 57 E HN 0.467 nan 8.360 nan 0.000 0.459 58 E N 0.533 120.768 120.200 0.059 0.000 2.077 58 E HA -0.091 3.483 4.350 -1.292 0.000 0.193 58 E C 2.209 178.799 176.600 -0.017 0.000 0.989 58 E CA 0.753 57.109 56.400 -0.074 0.000 0.800 58 E CB -0.038 29.533 29.700 -0.216 0.000 0.746 58 E HN 0.078 nan 8.360 nan 0.000 0.452 59 S N 0.485 116.154 115.700 -0.050 0.000 2.368 59 S HA -0.092 3.603 4.470 -1.292 0.000 0.224 59 S C 1.862 176.425 174.600 -0.061 0.000 1.029 59 S CA 0.951 59.118 58.200 -0.054 0.000 0.988 59 S CB -0.019 63.144 63.200 -0.063 0.000 0.838 59 S HN 0.230 nan 8.310 nan 0.000 0.462 60 K N 0.395 120.702 120.400 -0.154 0.000 2.032 60 K HA -0.176 3.369 4.320 -1.292 0.000 0.209 60 K C 1.993 178.608 176.600 0.026 0.000 1.048 60 K CA 1.520 57.634 56.287 -0.288 0.000 0.927 60 K CB -0.288 31.579 32.500 -1.054 0.000 0.712 60 K HN 0.605 nan 8.250 nan 0.000 0.441 61 W N 1.897 123.184 121.300 -0.020 0.000 2.354 61 W HA -0.274 3.609 4.660 -1.294 0.000 0.315 61 W C 1.851 178.491 176.519 0.202 0.000 1.206 61 W CA 1.336 58.808 57.345 0.210 0.000 1.290 61 W CB -0.128 29.436 29.460 0.172 0.000 1.152 61 W HN 0.128 nan 8.180 nan 0.000 0.489 62 Q N 1.006 120.687 119.800 -0.200 0.000 2.226 62 Q HA -0.247 3.318 4.340 -1.292 0.000 0.204 62 Q C 2.148 178.084 176.000 -0.107 0.000 0.975 62 Q CA 2.295 57.942 55.803 -0.260 0.000 0.866 62 Q CB -0.437 28.243 28.738 -0.097 0.000 0.915 62 Q HN 0.561 nan 8.270 nan 0.000 0.440 63 E N -0.675 119.494 120.200 -0.052 0.000 2.051 63 E HA -0.213 3.362 4.350 -1.292 0.000 0.189 63 E C 1.911 178.506 176.600 -0.008 0.000 0.979 63 E CA 0.831 57.216 56.400 -0.024 0.000 0.803 63 E CB -0.111 29.587 29.700 -0.004 0.000 0.761 63 E HN 0.481 nan 8.360 nan 0.000 0.451 64 Q N 0.266 120.103 119.800 0.063 0.000 2.181 64 Q HA -0.202 3.362 4.340 -1.292 0.000 0.205 64 Q C 1.929 177.947 176.000 0.030 0.000 0.980 64 Q CA 1.630 57.499 55.803 0.110 0.000 0.862 64 Q CB -0.361 28.557 28.738 0.300 0.000 0.905 64 Q HN 0.603 nan 8.270 nan 0.000 0.429 65 W N 1.227 122.312 121.300 -0.358 0.000 2.381 65 W HA -0.167 3.717 4.660 -1.293 0.000 0.301 65 W C 1.226 177.625 176.519 -0.200 0.000 1.205 65 W CA 1.116 58.217 57.345 -0.407 0.000 1.285 65 W CB 0.055 29.116 29.460 -0.666 0.000 1.133 65 W HN 0.064 nan 8.180 nan 0.000 0.521 66 K N 0.447 120.642 120.400 -0.342 0.000 2.211 66 K HA -0.119 3.425 4.320 -1.292 0.000 0.203 66 K C 1.968 178.370 176.600 -0.330 0.000 1.050 66 K CA 1.149 57.171 56.287 -0.442 0.000 0.945 66 K CB -0.159 32.208 32.500 -0.222 0.000 0.732 66 K HN 0.118 nan 8.250 nan 0.000 0.451 67 K N 0.744 121.023 120.400 -0.202 0.000 2.296 67 K HA -0.070 3.474 4.320 -1.292 0.000 0.200 67 K C 1.285 177.794 176.600 -0.152 0.000 1.048 67 K CA 0.910 57.115 56.287 -0.135 0.000 0.966 67 K CB 0.267 32.735 32.500 -0.053 0.000 0.754 67 K HN 0.260 nan 8.250 nan 0.000 0.466 68 E N 0.465 120.548 120.200 -0.194 0.000 2.473 68 E HA -0.076 3.499 4.350 -1.292 0.000 0.204 68 E C 1.558 177.968 176.600 -0.316 0.000 0.994 68 E CA -0.027 56.282 56.400 -0.152 0.000 0.945 68 E CB 0.392 30.098 29.700 0.010 0.000 0.990 68 E HN 0.334 nan 8.360 nan 0.000 0.493 69 Q N 1.379 120.747 119.800 -0.719 0.000 2.500 69 Q HA -0.121 3.444 4.340 -1.292 0.000 0.213 69 Q C 1.923 177.651 176.000 -0.453 0.000 0.974 69 Q CA 0.949 56.151 55.803 -1.002 0.000 0.918 69 Q CB -0.673 27.013 28.738 -1.754 0.000 0.980 69 Q HN 0.335 nan 8.270 nan 0.000 0.505 70 I N -1.181 119.205 120.570 -0.307 0.000 2.546 70 I HA -0.121 3.274 4.170 -1.292 0.000 0.255 70 I C 1.456 177.505 176.117 -0.112 0.000 1.163 70 I CA 0.945 62.136 61.300 -0.181 0.000 1.457 70 I CB -0.410 37.504 38.000 -0.144 0.000 1.092 70 I HN -0.057 nan 8.210 nan 0.000 0.434 71 K N 2.047 122.391 120.400 -0.093 0.000 2.515 71 K HA 0.202 3.746 4.320 -1.292 0.000 0.196 71 K C 0.699 177.290 176.600 -0.015 0.000 1.038 71 K CA 0.866 57.130 56.287 -0.038 0.000 0.967 71 K CB -0.396 32.098 32.500 -0.010 0.000 0.780 71 K HN 0.509 nan 8.250 nan 0.000 0.483 72 A N 1.966 124.771 122.820 -0.025 0.000 2.273 72 A HA 0.272 3.817 4.320 -1.292 0.000 0.320 72 A C 0.801 178.385 177.584 -0.001 0.000 1.358 72 A CA -0.678 51.373 52.037 0.024 0.000 0.910 72 A CB 0.691 19.751 19.000 0.100 0.000 1.159 72 A HN -0.124 nan 8.150 nan 0.000 0.526 73 K N 0.990 121.389 120.400 -0.001 0.000 2.025 73 K HA -0.036 3.509 4.320 -1.292 0.000 0.207 73 K C 1.160 177.752 176.600 -0.014 0.000 1.049 73 K CA 1.886 58.163 56.287 -0.016 0.000 0.933 73 K CB -0.674 31.815 32.500 -0.019 0.000 0.714 73 K HN 0.814 nan 8.250 nan 0.000 0.438 74 T N -1.384 113.173 114.554 0.006 0.000 2.927 74 T HA 0.277 3.851 4.350 -1.292 0.000 0.281 74 T C 0.880 175.607 174.700 0.044 0.000 0.998 74 T CA -0.704 61.391 62.100 -0.008 0.000 1.019 74 T CB 1.260 70.118 68.868 -0.015 0.000 1.061 74 T HN -0.055 nan 8.240 nan 0.000 0.518 75 N N -0.285 118.412 118.700 -0.006 0.000 2.309 75 N HA -0.027 3.938 4.740 -1.292 0.000 0.182 75 N C 2.028 177.732 175.510 0.323 0.000 1.018 75 N CA 0.510 53.625 53.050 0.109 0.000 0.876 75 N CB -0.184 38.302 38.487 -0.001 0.000 0.972 75 N HN 0.667 nan 8.380 nan 0.000 0.434 76 R N 1.459 122.101 120.500 0.236 0.000 2.096 76 R HA -0.121 3.444 4.340 -1.292 0.000 0.235 76 R C 1.321 177.952 176.300 0.552 0.000 1.127 76 R CA 1.461 57.865 56.100 0.506 0.000 0.968 76 R CB -0.005 30.503 30.300 0.347 0.000 0.861 76 R HN 0.341 nan 8.270 nan 0.000 0.440 77 E N 0.150 120.548 120.200 0.330 0.000 2.107 77 E HA -0.106 3.468 4.350 -1.292 0.000 0.191 77 E C 1.932 178.762 176.600 0.384 0.000 0.982 77 E CA 0.947 57.519 56.400 0.287 0.000 0.809 77 E CB 0.134 29.912 29.700 0.130 0.000 0.756 77 E HN 0.326 nan 8.360 nan 0.000 0.459 78 K N 0.371 120.993 120.400 0.369 0.000 2.103 78 K HA -0.171 3.374 4.320 -1.292 0.000 0.207 78 K C 2.020 178.925 176.600 0.508 0.000 1.048 78 K CA 1.016 57.588 56.287 0.475 0.000 0.930 78 K CB -0.262 32.471 32.500 0.388 0.000 0.716 78 K HN 0.085 nan 8.250 nan 0.000 0.444 79 F N 1.198 121.327 119.950 0.299 0.000 2.051 79 F HA -0.261 3.491 4.527 -1.292 0.000 0.296 79 F C 2.073 178.020 175.800 0.245 0.000 1.122 79 F CA 1.421 59.528 58.000 0.179 0.000 1.201 79 F CB -0.773 38.324 39.000 0.162 0.000 0.978 79 F HN -0.046 nan 8.300 nan 0.000 0.472 80 Y N -0.290 120.155 120.300 0.242 0.000 2.102 80 Y HA -0.308 3.467 4.550 -1.292 0.000 0.280 80 Y C 2.382 178.325 175.900 0.072 0.000 1.178 80 Y CA 1.841 60.014 58.100 0.121 0.000 1.146 80 Y CB -0.874 37.702 38.460 0.194 0.000 0.968 80 Y HN 0.197 nan 8.280 nan 0.000 0.504 81 L N -1.107 120.325 121.223 0.348 0.000 2.017 81 L HA -0.235 3.329 4.340 -1.292 0.000 0.208 81 L C 2.196 179.181 176.870 0.191 0.000 1.073 81 L CA 1.725 56.752 54.840 0.312 0.000 0.745 81 L CB -1.184 41.143 42.059 0.446 0.000 0.894 81 L HN 0.313 nan 8.230 nan 0.000 0.432 82 Y N 0.652 120.856 120.300 -0.160 0.000 2.114 82 Y HA -0.329 3.446 4.550 -1.293 0.000 0.282 82 Y C 2.337 178.061 175.900 -0.294 0.000 1.165 82 Y CA 2.423 60.112 58.100 -0.685 0.000 1.148 82 Y CB -0.505 37.231 38.460 -1.207 0.000 0.972 82 Y HN 0.429 nan 8.280 nan 0.000 0.504 83 N N -0.322 118.265 118.700 -0.188 0.000 2.120 83 N HA -0.192 3.773 4.740 -1.292 0.000 0.188 83 N C 1.693 177.081 175.510 -0.202 0.000 1.024 83 N CA 1.385 54.312 53.050 -0.204 0.000 0.852 83 N CB -0.211 38.146 38.487 -0.217 0.000 1.003 83 N HN 0.510 nan 8.380 nan 0.000 0.424 84 E N 0.603 120.751 120.200 -0.088 0.000 2.051 84 E HA -0.153 3.421 4.350 -1.292 0.000 0.192 84 E C 1.816 178.366 176.600 -0.085 0.000 0.991 84 E CA 0.802 57.175 56.400 -0.046 0.000 0.799 84 E CB -0.039 29.693 29.700 0.053 0.000 0.748 84 E HN 0.174 nan 8.360 nan 0.000 0.449 85 L N 0.993 122.197 121.223 -0.031 0.000 2.127 85 L HA -0.166 3.399 4.340 -1.292 0.000 0.211 85 L C 2.305 179.069 176.870 -0.177 0.000 1.089 85 L CA 1.458 56.323 54.840 0.041 0.000 0.757 85 L CB -0.623 41.605 42.059 0.283 0.000 0.899 85 L HN -0.019 nan 8.230 nan 0.000 0.434 86 S N -0.770 114.658 115.700 -0.453 0.000 2.419 86 S HA -0.146 3.548 4.470 -1.292 0.000 0.235 86 S C 1.897 175.975 174.600 -0.870 0.000 1.019 86 S CA 1.014 58.608 58.200 -1.010 0.000 0.982 86 S CB -0.291 62.248 63.200 -1.102 0.000 0.789 86 S HN 0.373 nan 8.310 nan 0.000 0.490 87 L N 0.888 121.820 121.223 -0.486 0.000 2.418 87 L HA -0.005 3.559 4.340 -1.292 0.000 0.218 87 L C 2.172 178.912 176.870 -0.216 0.000 1.125 87 L CA 1.141 55.782 54.840 -0.330 0.000 0.835 87 L CB -0.329 41.608 42.059 -0.204 0.000 0.953 87 L HN 0.429 nan 8.230 nan 0.000 0.454 88 T N -6.005 108.437 114.554 -0.187 0.000 2.971 88 T HA 0.106 3.680 4.350 -1.292 0.000 0.252 88 T C 0.911 175.556 174.700 -0.093 0.000 1.022 88 T CA -0.164 61.876 62.100 -0.101 0.000 0.980 88 T CB -0.217 68.625 68.868 -0.044 0.000 1.044 88 T HN 0.026 nan 8.240 nan 0.000 0.501 89 T N 3.781 118.260 114.554 -0.124 0.000 2.716 89 T HA 0.036 3.611 4.350 -1.292 0.000 0.335 89 T C 1.181 175.812 174.700 -0.115 0.000 1.081 89 T CA 0.122 62.177 62.100 -0.074 0.000 1.073 89 T CB 0.434 69.254 68.868 -0.080 0.000 0.993 89 T HN 0.495 nan 8.240 nan 0.000 0.547 90 E N -0.496 119.584 120.200 -0.200 0.000 2.498 90 E HA 0.034 3.608 4.350 -1.292 0.000 0.203 90 E C -0.508 176.061 176.600 -0.051 0.000 1.013 90 E CA 0.006 56.295 56.400 -0.186 0.000 0.927 90 E CB 0.132 29.657 29.700 -0.292 0.000 1.012 90 E HN 0.802 nan 8.360 nan 0.000 0.482 91 Y N 0.132 120.480 120.300 0.080 0.000 2.361 91 Y HA 0.203 3.978 4.550 -1.292 0.000 0.332 91 Y C 0.758 176.700 175.900 0.071 0.000 1.101 91 Y CA -1.197 56.976 58.100 0.121 0.000 1.137 91 Y CB 0.956 39.579 38.460 0.271 0.000 1.207 91 Y HN -0.033 nan 8.280 nan 0.000 0.463 92 Y N 1.226 121.574 120.300 0.080 0.000 2.787 92 Y HA -0.572 3.202 4.550 -1.293 0.000 0.493 92 Y C 1.225 176.972 175.900 -0.254 0.000 1.000 92 Y CA 2.215 60.225 58.100 -0.149 0.000 3.121 92 Y CB -1.589 36.733 38.460 -0.230 0.000 0.832 92 Y HN 0.706 nan 8.280 nan 0.000 0.560 93 Y N -0.072 120.105 120.300 -0.205 0.000 2.315 93 Y HA -0.099 3.676 4.550 -1.291 0.000 0.288 93 Y C -0.668 175.034 175.900 -0.331 0.000 1.154 93 Y CA 1.661 59.569 58.100 -0.320 0.000 1.229 93 Y CB -1.545 36.718 38.460 -0.329 0.000 0.980 93 Y HN 0.266 nan 8.280 nan 0.000 0.540 94 P HA -0.037 nan 4.420 nan 0.000 0.247 94 P C 0.464 177.681 177.300 -0.139 0.000 1.225 94 P CA 1.289 64.302 63.100 -0.146 0.000 0.768 94 P CB -0.072 31.584 31.700 -0.074 0.000 1.020 95 L N -2.136 118.953 121.223 -0.222 0.000 2.966 95 L HA 0.119 3.683 4.340 -1.292 0.000 0.262 95 L C 1.813 178.555 176.870 -0.213 0.000 1.165 95 L CA -0.051 54.678 54.840 -0.186 0.000 0.978 95 L CB -0.032 41.877 42.059 -0.250 0.000 1.337 95 L HN -0.185 nan 8.230 nan 0.000 0.563 96 Q N 0.661 120.293 119.800 -0.279 0.000 2.077 96 Q HA -0.203 3.361 4.340 -1.292 0.000 0.206 96 Q C 1.758 177.707 176.000 -0.084 0.000 0.989 96 Q CA 1.588 57.260 55.803 -0.220 0.000 0.853 96 Q CB -0.406 28.214 28.738 -0.197 0.000 0.907 96 Q HN 0.484 nan 8.270 nan 0.000 0.418 97 N N 0.269 118.937 118.700 -0.054 0.000 2.069 97 N HA -0.152 3.812 4.740 -1.292 0.000 0.191 97 N C 1.636 177.176 175.510 0.050 0.000 1.031 97 N CA 1.606 54.669 53.050 0.022 0.000 0.852 97 N CB -0.199 38.306 38.487 0.030 0.000 1.018 97 N HN 0.286 nan 8.380 nan 0.000 0.423 98 A N 0.876 123.730 122.820 0.057 0.000 1.933 98 A HA -0.079 3.466 4.320 -1.292 0.000 0.218 98 A C 2.254 179.895 177.584 0.094 0.000 1.175 98 A CA 0.876 52.966 52.037 0.088 0.000 0.628 98 A CB -0.462 18.631 19.000 0.156 0.000 0.814 98 A HN 0.119 nan 8.150 nan 0.000 0.444 99 I N 0.181 120.818 120.570 0.112 0.000 2.179 99 I HA -0.255 3.139 4.170 -1.292 0.000 0.242 99 I C 2.321 178.540 176.117 0.171 0.000 1.088 99 I CA 1.233 62.612 61.300 0.132 0.000 1.357 99 I CB -0.367 37.609 38.000 -0.041 0.000 1.051 99 I HN 0.340 nan 8.210 nan 0.000 0.409 100 I N -0.116 120.526 120.570 0.120 0.000 2.091 100 I HA -0.365 3.029 4.170 -1.292 0.000 0.239 100 I C 2.540 178.721 176.117 0.106 0.000 1.061 100 I CA 1.746 63.127 61.300 0.135 0.000 1.317 100 I CB -0.606 37.462 38.000 0.114 0.000 1.031 100 I HN 0.304 nan 8.210 nan 0.000 0.401 101 E N 0.683 120.928 120.200 0.074 0.000 2.035 101 E HA -0.318 3.256 4.350 -1.292 0.000 0.204 101 E C 2.158 178.753 176.600 -0.008 0.000 1.025 101 E CA 2.253 58.677 56.400 0.041 0.000 0.835 101 E CB -0.260 29.483 29.700 0.071 0.000 0.764 101 E HN 0.397 nan 8.360 nan 0.000 0.457 102 F N 0.435 120.231 119.950 -0.256 0.000 2.043 102 F HA -0.310 3.440 4.527 -1.295 0.000 0.297 102 F C 2.241 177.971 175.800 -0.117 0.000 1.121 102 F CA 2.119 59.817 58.000 -0.503 0.000 1.199 102 F CB -0.717 37.724 39.000 -0.931 0.000 0.968 102 F HN 0.179 nan 8.300 nan 0.000 0.478 103 Y N 0.528 120.803 120.300 -0.042 0.000 2.315 103 Y HA -0.252 3.523 4.550 -1.292 0.000 0.288 103 Y C 1.915 177.710 175.900 -0.174 0.000 1.154 103 Y CA 1.035 59.077 58.100 -0.095 0.000 1.229 103 Y CB -0.181 38.304 38.460 0.042 0.000 0.980 103 Y HN 0.259 nan 8.280 nan 0.000 0.540 104 T N -2.859 111.649 114.554 -0.075 0.000 3.273 104 T HA 0.191 3.765 4.350 -1.292 0.000 0.254 104 T C 0.113 174.700 174.700 -0.190 0.000 1.002 104 T CA -0.102 61.896 62.100 -0.170 0.000 0.913 104 T CB -0.131 68.662 68.868 -0.126 0.000 1.056 104 T HN 0.448 nan 8.240 nan 0.000 0.576 105 E N -0.577 119.466 120.200 -0.262 0.000 2.798 105 E HA 0.173 3.748 4.350 -1.292 0.000 0.170 105 E C -0.995 175.226 176.600 -0.632 0.000 0.912 105 E CA -0.194 55.982 56.400 -0.372 0.000 1.349 105 E CB 0.725 30.240 29.700 -0.308 0.000 1.023 105 E HN 0.482 nan 8.360 nan 0.000 0.475 106 Y N -2.863 117.189 120.300 -0.414 0.000 3.088 106 Y HA 0.065 3.841 4.550 -1.291 0.000 0.293 106 Y C 1.045 176.789 175.900 -0.259 0.000 1.016 106 Y CA -0.436 57.406 58.100 -0.429 0.000 1.285 106 Y CB -0.149 37.791 38.460 -0.868 0.000 1.373 106 Y HN 0.310 nan 8.280 nan 0.000 0.589 107 Y N -0.264 120.015 120.300 -0.035 0.000 2.542 107 Y HA 0.238 4.013 4.550 -1.292 0.000 0.326 107 Y C 1.502 177.417 175.900 0.025 0.000 1.218 107 Y CA 1.173 59.320 58.100 0.077 0.000 1.277 107 Y CB -0.324 38.118 38.460 -0.030 0.000 1.064 107 Y HN 0.066 nan 8.280 nan 0.000 0.499 108 K N 0.328 120.731 120.400 0.004 0.000 2.225 108 K HA 0.096 3.641 4.320 -1.292 0.000 0.204 108 K C 1.434 178.054 176.600 0.035 0.000 1.047 108 K CA 1.167 57.454 56.287 0.001 0.000 0.970 108 K CB -0.457 32.022 32.500 -0.035 0.000 0.939 108 K HN 0.575 nan 8.250 nan 0.000 0.472 109 T N -1.138 113.456 114.554 0.068 0.000 2.785 109 T HA 0.013 3.588 4.350 -1.292 0.000 0.341 109 T C 0.625 175.359 174.700 0.057 0.000 1.093 109 T CA 0.461 62.605 62.100 0.074 0.000 1.103 109 T CB 0.074 69.007 68.868 0.108 0.000 1.011 109 T HN 0.337 nan 8.240 nan 0.000 0.549 110 N N 0.127 118.855 118.700 0.047 0.000 2.839 110 N HA 0.517 4.482 4.740 -1.292 0.000 0.314 110 N C 0.053 175.583 175.510 0.033 0.000 1.449 110 N CA -0.146 52.926 53.050 0.037 0.000 1.050 110 N CB 0.152 38.657 38.487 0.030 0.000 1.364 110 N HN 0.858 nan 8.380 nan 0.000 0.512 114 E N 1.517 121.721 120.200 0.006 0.000 2.166 114 E HA 0.098 3.673 4.350 -1.292 0.000 0.192 114 E C 1.108 177.695 176.600 -0.022 0.000 0.967 114 E CA 0.786 57.184 56.400 -0.002 0.000 0.840 114 E CB 0.519 30.221 29.700 0.002 0.000 0.795 114 E HN 0.033 nan 8.360 nan 0.000 0.470 115 K N 0.571 120.951 120.400 -0.034 0.000 2.044 115 K HA -0.025 3.519 4.320 -1.292 0.000 0.204 115 K C 2.086 178.634 176.600 -0.087 0.000 1.049 115 K CA 0.763 57.015 56.287 -0.058 0.000 0.945 115 K CB -0.523 31.936 32.500 -0.068 0.000 0.724 115 K HN 0.134 nan 8.250 nan 0.000 0.440 116 M N 1.574 121.100 119.600 -0.123 0.000 2.521 116 M HA -0.155 3.550 4.480 -1.292 0.000 0.260 116 M C 0.652 176.877 176.300 -0.124 0.000 1.068 116 M CA 1.496 56.668 55.300 -0.214 0.000 1.060 116 M CB -0.320 32.015 32.600 -0.441 0.000 1.398 116 M HN 0.014 nan 8.290 nan 0.000 0.473 117 N N -1.322 117.341 118.700 -0.061 0.000 2.170 117 N HA 0.238 4.202 4.740 -1.292 0.000 0.222 117 N C 0.924 176.427 175.510 -0.013 0.000 1.218 117 N CA 0.777 53.816 53.050 -0.018 0.000 0.889 117 N CB 0.258 38.747 38.487 0.004 0.000 1.083 117 N HN 0.370 nan 8.380 nan 0.000 0.520 118 K N -0.243 120.140 120.400 -0.028 0.000 2.424 118 K HA 0.307 3.851 4.320 -1.292 0.000 0.198 118 K C 1.417 178.002 176.600 -0.025 0.000 1.190 118 K CA 0.076 56.350 56.287 -0.022 0.000 0.935 118 K CB -0.497 31.986 32.500 -0.029 0.000 1.087 118 K HN 0.190 nan 8.250 nan 0.000 0.524 119 L N 0.482 121.678 121.223 -0.045 0.000 2.270 119 L HA 0.060 3.624 4.340 -1.292 0.000 0.210 119 L C 2.567 179.428 176.870 -0.015 0.000 1.104 119 L CA 1.234 56.043 54.840 -0.052 0.000 0.804 119 L CB 0.266 42.272 42.059 -0.089 0.000 0.937 119 L HN 0.625 nan 8.230 nan 0.000 0.450 120 E N 0.085 120.282 120.200 -0.004 0.000 2.110 120 E HA -0.244 3.330 4.350 -1.292 0.000 0.193 120 E C 1.541 178.232 176.600 0.151 0.000 0.988 120 E CA 1.213 57.661 56.400 0.080 0.000 0.804 120 E CB 0.092 29.828 29.700 0.061 0.000 0.745 120 E HN 0.572 nan 8.360 nan 0.000 0.458 121 N N 0.844 119.589 118.700 0.075 0.000 2.223 121 N HA -0.165 3.799 4.740 -1.292 0.000 0.185 121 N C 1.685 177.239 175.510 0.072 0.000 1.016 121 N CA 0.901 53.987 53.050 0.061 0.000 0.863 121 N CB -0.168 38.332 38.487 0.022 0.000 0.983 121 N HN 0.208 nan 8.380 nan 0.000 0.429 122 K N -0.011 120.427 120.400 0.063 0.000 2.228 122 K HA -0.106 3.438 4.320 -1.292 0.000 0.202 122 K C 1.930 178.581 176.600 0.085 0.000 1.051 122 K CA 0.403 56.717 56.287 0.045 0.000 0.960 122 K CB -0.030 32.469 32.500 -0.001 0.000 0.743 122 K HN 0.126 nan 8.250 nan 0.000 0.458 123 Y N 1.324 121.603 120.300 -0.035 0.000 2.314 123 Y HA -0.107 3.668 4.550 -1.292 0.000 0.293 123 Y C 1.407 177.396 175.900 0.148 0.000 1.129 123 Y CA 1.272 59.369 58.100 -0.005 0.000 1.201 123 Y CB 0.126 38.567 38.460 -0.033 0.000 0.999 123 Y HN 0.134 nan 8.280 nan 0.000 0.541 124 I N -2.889 117.753 120.570 0.121 0.000 4.018 124 I HA 0.251 3.645 4.170 -1.292 0.000 0.337 124 I C 1.265 177.482 176.117 0.167 0.000 1.327 124 I CA 0.432 61.798 61.300 0.110 0.000 1.100 124 I CB -0.233 37.842 38.000 0.125 0.000 1.025 124 I HN -0.076 nan 8.210 nan 0.000 0.396 125 D N 2.034 122.500 120.400 0.110 0.000 2.117 125 D HA -0.068 3.797 4.640 -1.292 0.000 0.198 125 D C 2.329 178.674 176.300 0.076 0.000 0.982 125 D CA 1.681 55.761 54.000 0.133 0.000 0.828 125 D CB 0.184 41.040 40.800 0.093 0.000 0.967 125 D HN 0.393 nan 8.370 nan 0.000 0.464 126 A N -0.609 122.143 122.820 -0.113 0.000 1.940 126 A HA -0.214 3.331 4.320 -1.292 0.000 0.219 126 A C 1.954 179.308 177.584 -0.383 0.000 1.176 126 A CA 1.360 53.189 52.037 -0.346 0.000 0.631 126 A CB -1.135 17.309 19.000 -0.927 0.000 0.814 126 A HN 0.407 nan 8.150 nan 0.000 0.446 127 Y N -1.406 118.759 120.300 -0.226 0.000 2.395 127 Y HA -0.119 3.655 4.550 -1.293 0.000 0.293 127 Y C 2.353 178.361 175.900 0.180 0.000 1.123 127 Y CA 1.256 59.298 58.100 -0.097 0.000 1.227 127 Y CB -0.508 38.014 38.460 0.102 0.000 1.012 127 Y HN 0.599 nan 8.280 nan 0.000 0.552 128 H N -0.631 118.587 119.070 0.246 0.000 2.299 128 H HA -0.135 3.645 4.556 -1.292 0.000 0.302 128 H C 2.098 177.547 175.328 0.201 0.000 1.078 128 H CA 1.842 58.037 56.048 0.245 0.000 1.323 128 H CB -0.024 29.831 29.762 0.154 0.000 1.381 128 H HN 0.152 nan 8.280 nan 0.000 0.498 129 V N 1.520 121.437 119.914 0.005 0.000 2.261 129 V HA -0.279 3.066 4.120 -1.292 0.000 0.246 129 V C 2.831 178.934 176.094 0.014 0.000 1.047 129 V CA 1.916 64.180 62.300 -0.059 0.000 1.015 129 V CB -0.570 31.254 31.823 0.002 0.000 0.642 129 V HN 0.396 nan 8.190 nan 0.000 0.446 130 I N -0.975 119.606 120.570 0.018 0.000 2.208 130 I HA -0.273 3.121 4.170 -1.292 0.000 0.245 130 I C 2.302 178.531 176.117 0.186 0.000 1.097 130 I CA 1.862 63.187 61.300 0.042 0.000 1.363 130 I CB -0.362 37.578 38.000 -0.100 0.000 1.051 130 I HN 0.224 nan 8.210 nan 0.000 0.413 131 F N 0.694 120.810 119.950 0.277 0.000 2.234 131 F HA -0.100 3.651 4.527 -1.293 0.000 0.296 131 F C 2.495 178.492 175.800 0.328 0.000 1.089 131 F CA 1.148 59.331 58.000 0.306 0.000 1.343 131 F CB -0.614 38.433 39.000 0.079 0.000 1.040 131 F HN -0.098 nan 8.300 nan 0.000 0.498 132 K N 0.328 120.894 120.400 0.278 0.000 2.026 132 K HA -0.220 3.325 4.320 -1.292 0.000 0.208 132 K C 2.087 178.763 176.600 0.125 0.000 1.048 132 K CA 1.622 57.980 56.287 0.117 0.000 0.929 132 K CB -0.131 32.284 32.500 -0.143 0.000 0.713 132 K HN -0.017 nan 8.250 nan 0.000 0.439 133 E N -0.212 120.043 120.200 0.092 0.000 2.110 133 E HA -0.108 3.466 4.350 -1.292 0.000 0.193 133 E C 1.702 178.301 176.600 -0.002 0.000 0.988 133 E CA 1.454 57.874 56.400 0.034 0.000 0.804 133 E CB -0.448 29.262 29.700 0.017 0.000 0.745 133 E HN 0.489 nan 8.360 nan 0.000 0.458 134 G N 0.306 109.159 108.800 0.088 0.000 2.448 134 G HA2 -0.263 2.922 3.960 -1.292 0.000 0.219 134 G HA3 -0.263 2.922 3.960 -1.292 0.000 0.219 134 G C 1.481 176.174 174.900 -0.344 0.000 1.127 134 G CA 0.735 45.618 45.100 -0.362 0.000 0.766 134 G HN 0.198 nan 8.290 nan 0.000 0.552 135 N N 0.160 118.908 118.700 0.080 0.000 2.270 135 N HA -0.026 3.938 4.740 -1.292 0.000 0.181 135 N C 1.863 177.366 175.510 -0.011 0.000 1.016 135 N CA 0.528 53.628 53.050 0.083 0.000 0.870 135 N CB -0.157 38.426 38.487 0.160 0.000 0.979 135 N HN 0.159 nan 8.380 nan 0.000 0.431 136 L N 0.778 121.986 121.223 -0.025 0.000 2.395 136 L HA 0.007 3.572 4.340 -1.292 0.000 0.218 136 L C 0.720 177.544 176.870 -0.076 0.000 1.130 136 L CA 1.139 55.956 54.840 -0.038 0.000 0.826 136 L CB -0.501 41.541 42.059 -0.028 0.000 0.941 136 L HN 0.067 nan 8.230 nan 0.000 0.451 137 N N -0.799 117.819 118.700 -0.136 0.000 2.203 137 N HA 0.241 4.205 4.740 -1.292 0.000 0.207 137 N C 1.333 176.732 175.510 -0.185 0.000 1.130 137 N CA 0.678 53.630 53.050 -0.162 0.000 0.861 137 N CB 0.593 38.956 38.487 -0.207 0.000 1.005 137 N HN 0.179 nan 8.380 nan 0.000 0.507 138 G N 0.916 109.615 108.800 -0.169 0.000 2.200 138 G HA2 -0.388 2.796 3.960 -1.292 0.000 0.267 138 G HA3 -0.388 2.796 3.960 -1.292 0.000 0.267 138 G C 0.893 175.672 174.900 -0.201 0.000 0.993 138 G CA 0.799 45.817 45.100 -0.136 0.000 0.701 138 G HN 0.464 nan 8.290 nan 0.000 0.524 139 E N -1.698 118.252 120.200 -0.416 0.000 2.267 139 E HA 0.033 3.608 4.350 -1.292 0.000 0.197 139 E C 0.977 177.402 176.600 -0.292 0.000 0.998 139 E CA 1.458 57.548 56.400 -0.517 0.000 0.830 139 E CB -0.027 29.068 29.700 -1.008 0.000 0.751 139 E HN 0.943 nan 8.360 nan 0.000 0.491 140 W N -2.423 118.886 121.300 0.014 0.000 2.929 140 W HA 0.475 4.359 4.660 -1.293 0.000 0.363 140 W C -1.315 175.201 176.519 -0.006 0.000 1.168 140 W CA -1.067 56.276 57.345 -0.003 0.000 1.163 140 W CB 0.520 29.977 29.460 -0.005 0.000 1.455 140 W HN -0.405 nan 8.180 nan 0.000 0.568 141 S N 1.182 117.077 115.700 0.326 0.000 2.789 141 S HA 0.683 4.377 4.470 -1.292 0.000 0.286 141 S C -1.340 173.319 174.600 0.099 0.000 1.153 141 S CA -0.512 57.803 58.200 0.191 0.000 1.084 141 S CB -0.290 62.966 63.200 0.094 0.000 1.036 141 S HN 0.414 nan 8.310 nan 0.000 0.484 142 I N 4.747 125.370 120.570 0.088 0.000 2.389 142 I HA 0.337 3.731 4.170 -1.292 0.000 0.288 142 I C 0.574 176.681 176.117 -0.016 0.000 0.999 142 I CA -0.827 60.443 61.300 -0.050 0.000 1.129 142 I CB 1.901 39.787 38.000 -0.190 0.000 1.288 142 I HN 0.583 nan 8.210 nan 0.000 0.444 143 N N 3.383 122.063 118.700 -0.033 0.000 2.207 143 N HA -0.123 3.842 4.740 -1.292 0.000 0.182 143 N C 0.238 175.739 175.510 -0.015 0.000 1.020 143 N CA 0.486 53.530 53.050 -0.011 0.000 0.858 143 N CB -0.159 38.320 38.487 -0.014 0.000 0.991 143 N HN 0.583 nan 8.380 nan 0.000 0.427 144 D N 0.978 121.349 120.400 -0.049 0.000 2.896 144 D HA 0.117 3.981 4.640 -1.292 0.000 0.240 144 D C 0.877 177.138 176.300 -0.065 0.000 1.193 144 D CA -0.506 53.466 54.000 -0.046 0.000 0.983 144 D CB 0.106 40.871 40.800 -0.058 0.000 1.074 144 D HN -0.007 nan 8.370 nan 0.000 0.496 145 V N 1.302 121.208 119.914 -0.013 0.000 2.231 145 V HA -0.378 2.967 4.120 -1.292 0.000 0.248 145 V C 2.217 178.342 176.094 0.051 0.000 1.054 145 V CA 1.874 64.187 62.300 0.022 0.000 1.015 145 V CB -0.559 31.379 31.823 0.192 0.000 0.638 145 V HN 0.475 nan 8.190 nan 0.000 0.444 146 N N 0.509 119.253 118.700 0.073 0.000 2.091 146 N HA -0.246 3.718 4.740 -1.292 0.000 0.193 146 N C 1.887 177.406 175.510 0.014 0.000 1.021 146 N CA 1.980 55.048 53.050 0.031 0.000 0.862 146 N CB -0.412 38.069 38.487 -0.009 0.000 1.018 146 N HN 0.560 nan 8.380 nan 0.000 0.429 147 A N 1.354 124.167 122.820 -0.012 0.000 1.835 147 A HA -0.081 3.464 4.320 -1.292 0.000 0.215 147 A C 2.637 180.201 177.584 -0.033 0.000 1.199 147 A CA 1.519 53.545 52.037 -0.019 0.000 0.615 147 A CB -1.017 17.963 19.000 -0.033 0.000 0.838 147 A HN 0.095 nan 8.150 nan 0.000 0.444 148 V N 0.389 120.234 119.914 -0.115 0.000 2.324 148 V HA -0.287 3.058 4.120 -1.292 0.000 0.250 148 V C 2.838 178.877 176.094 -0.091 0.000 1.060 148 V CA 2.460 64.642 62.300 -0.197 0.000 1.042 148 V CB -0.937 30.520 31.823 -0.610 0.000 0.650 148 V HN 0.593 nan 8.190 nan 0.000 0.450 149 S N -0.561 115.139 115.700 0.000 0.000 2.353 149 S HA -0.263 3.432 4.470 -1.292 0.000 0.222 149 S C 1.974 176.593 174.600 0.032 0.000 1.035 149 S CA 1.803 60.129 58.200 0.210 0.000 1.025 149 S CB -0.320 63.058 63.200 0.297 0.000 0.902 149 S HN 0.606 nan 8.310 nan 0.000 0.440 150 K N 0.759 121.178 120.400 0.032 0.000 2.057 150 K HA -0.017 3.528 4.320 -1.292 0.000 0.207 150 K C 2.046 178.640 176.600 -0.009 0.000 1.049 150 K CA 1.317 57.621 56.287 0.028 0.000 0.931 150 K CB -0.389 32.144 32.500 0.056 0.000 0.714 150 K HN 0.337 nan 8.250 nan 0.000 0.440 151 I N 0.935 121.508 120.570 0.004 0.000 2.179 151 I HA -0.295 3.099 4.170 -1.292 0.000 0.242 151 I C 2.552 178.601 176.117 -0.113 0.000 1.088 151 I CA 1.204 62.512 61.300 0.013 0.000 1.357 151 I CB -0.484 37.587 38.000 0.118 0.000 1.051 151 I HN 0.168 nan 8.210 nan 0.000 0.409 152 A N 0.895 123.590 122.820 -0.208 0.000 1.877 152 A HA -0.164 3.381 4.320 -1.292 0.000 0.216 152 A C 2.582 179.782 177.584 -0.640 0.000 1.186 152 A CA 1.928 53.685 52.037 -0.466 0.000 0.620 152 A CB -0.946 17.907 19.000 -0.244 0.000 0.822 152 A HN 0.428 nan 8.150 nan 0.000 0.443 153 A N 0.158 122.499 122.820 -0.799 0.000 1.908 153 A HA -0.257 3.288 4.320 -1.292 0.000 0.218 153 A C 1.927 179.410 177.584 -0.168 0.000 1.181 153 A CA 1.946 53.609 52.037 -0.622 0.000 0.627 153 A CB -0.895 17.730 19.000 -0.625 0.000 0.818 153 A HN 0.743 nan 8.150 nan 0.000 0.445 154 N N -0.321 118.353 118.700 -0.043 0.000 2.207 154 N HA 0.048 4.013 4.740 -1.292 0.000 0.182 154 N C 2.009 177.504 175.510 -0.025 0.000 1.020 154 N CA 0.829 53.932 53.050 0.088 0.000 0.858 154 N CB -0.233 38.323 38.487 0.115 0.000 0.991 154 N HN 0.477 nan 8.380 nan 0.000 0.427 155 A N 0.927 123.665 122.820 -0.138 0.000 1.883 155 A HA -0.110 3.434 4.320 -1.292 0.000 0.217 155 A C 2.385 179.712 177.584 -0.428 0.000 1.186 155 A CA 1.239 53.116 52.037 -0.265 0.000 0.624 155 A CB -0.838 17.972 19.000 -0.317 0.000 0.822 155 A HN 0.092 nan 8.150 nan 0.000 0.444 156 V N 0.655 120.331 119.914 -0.396 0.000 2.295 156 V HA -0.288 3.057 4.120 -1.292 0.000 0.246 156 V C 2.356 178.321 176.094 -0.215 0.000 1.049 156 V CA 2.201 64.290 62.300 -0.352 0.000 1.024 156 V CB -1.045 30.697 31.823 -0.136 0.000 0.648 156 V HN 0.783 nan 8.190 nan 0.000 0.447 157 N N -0.013 118.667 118.700 -0.034 0.000 2.205 157 N HA -0.167 3.798 4.740 -1.292 0.000 0.186 157 N C 1.848 177.245 175.510 -0.188 0.000 1.015 157 N CA 1.203 54.293 53.050 0.068 0.000 0.862 157 N CB -0.192 38.472 38.487 0.296 0.000 0.986 157 N HN 0.515 nan 8.380 nan 0.000 0.429 158 G N 0.885 109.569 108.800 -0.194 0.000 2.394 158 G HA2 -0.130 3.055 3.960 -1.292 0.000 0.215 158 G HA3 -0.130 3.055 3.960 -1.292 0.000 0.215 158 G C 1.494 176.228 174.900 -0.277 0.000 1.165 158 G CA 0.288 45.233 45.100 -0.258 0.000 0.784 158 G HN 0.262 nan 8.290 nan 0.000 0.535 159 I N 0.549 120.972 120.570 -0.244 0.000 2.394 159 I HA -0.127 3.268 4.170 -1.292 0.000 0.251 159 I C 2.624 178.613 176.117 -0.212 0.000 1.136 159 I CA 0.378 61.552 61.300 -0.210 0.000 1.425 159 I CB -0.032 37.789 38.000 -0.298 0.000 1.079 159 I HN 0.027 nan 8.210 nan 0.000 0.425 160 V N 0.157 119.901 119.914 -0.283 0.000 2.407 160 V HA -0.192 3.152 4.120 -1.292 0.000 0.245 160 V C 2.384 178.321 176.094 -0.262 0.000 1.041 160 V CA 2.210 64.337 62.300 -0.288 0.000 1.040 160 V CB -0.708 30.862 31.823 -0.422 0.000 0.671 160 V HN 0.427 nan 8.190 nan 0.000 0.455 161 T N 0.234 114.543 114.554 -0.409 0.000 2.894 161 T HA 0.015 3.589 4.350 -1.292 0.000 0.258 161 T C 1.178 175.647 174.700 -0.385 0.000 1.043 161 T CA 1.098 62.900 62.100 -0.497 0.000 1.141 161 T CB -0.261 68.139 68.868 -0.779 0.000 0.873 161 T HN 0.380 nan 8.240 nan 0.000 0.449 162 F N 2.209 122.157 119.950 -0.004 0.000 2.663 162 F HA 0.289 4.041 4.527 -1.293 0.000 0.299 162 F C 1.766 177.569 175.800 0.004 0.000 1.143 162 F CA -0.436 57.566 58.000 0.003 0.000 1.387 162 F CB -0.890 38.102 39.000 -0.012 0.000 1.019 162 F HN 0.190 nan 8.300 nan 0.000 0.523 163 T N -5.843 108.767 114.554 0.094 0.000 3.144 163 T HA 0.089 3.663 4.350 -1.292 0.000 0.290 163 T C 0.599 175.329 174.700 0.050 0.000 0.966 163 T CA -0.108 62.027 62.100 0.059 0.000 0.907 163 T CB -0.921 67.956 68.868 0.015 0.000 1.152 163 T HN 0.164 nan 8.240 nan 0.000 0.532 164 H N 3.204 122.257 119.070 -0.028 0.000 3.792 164 H HA 0.326 4.106 4.556 -1.292 0.000 0.216 164 H C -0.149 175.173 175.328 -0.010 0.000 1.525 164 H CA 0.404 56.431 56.048 -0.036 0.000 1.309 164 H CB -0.464 29.268 29.762 -0.049 0.000 1.540 164 H HN 0.639 nan 8.280 nan 0.000 0.711 165 E N 0.057 120.190 120.200 -0.111 0.000 4.032 165 E HA 0.132 3.707 4.350 -1.292 0.000 0.202 165 E C -0.804 175.751 176.600 -0.074 0.000 1.093 165 E CA -0.645 55.693 56.400 -0.103 0.000 1.472 165 E CB -0.197 29.490 29.700 -0.022 0.000 1.197 165 E HN 0.604 nan 8.360 nan 0.000 0.396 166 Q N -0.478 119.265 119.800 -0.095 0.000 2.829 166 Q HA 0.247 3.811 4.340 -1.292 0.000 0.296 166 Q C -1.182 174.782 176.000 -0.060 0.000 0.893 166 Q CA -1.097 54.671 55.803 -0.058 0.000 0.772 166 Q CB 0.416 29.137 28.738 -0.030 0.000 1.489 166 Q HN 0.130 nan 8.270 nan 0.000 0.420 167 N N 0.432 119.109 118.700 -0.039 0.000 2.219 167 N HA -0.122 3.842 4.740 -1.292 0.000 0.263 167 N C 0.520 176.012 175.510 -0.031 0.000 1.269 167 N CA 0.175 53.207 53.050 -0.031 0.000 0.831 167 N CB 0.421 38.898 38.487 -0.017 0.000 1.059 167 N HN 0.644 nan 8.380 nan 0.000 0.475 168 I N 3.439 123.990 120.570 -0.032 0.000 3.111 168 I HA -0.157 3.238 4.170 -1.292 0.000 0.272 168 I C 0.858 176.966 176.117 -0.015 0.000 1.268 168 I CA 0.574 61.857 61.300 -0.028 0.000 1.467 168 I CB -0.065 37.918 38.000 -0.028 0.000 1.087 168 I HN 0.636 nan 8.210 nan 0.000 0.467 169 N N 0.546 119.241 118.700 -0.008 0.000 2.415 169 N HA -0.144 3.820 4.740 -1.292 0.000 0.176 169 N C 1.562 177.077 175.510 0.008 0.000 1.042 169 N CA 0.596 53.648 53.050 0.002 0.000 0.902 169 N CB -0.112 38.378 38.487 0.005 0.000 0.986 169 N HN 0.513 nan 8.380 nan 0.000 0.447 170 E N 1.543 121.744 120.200 0.003 0.000 2.072 170 E HA -0.071 3.504 4.350 -1.292 0.000 0.190 170 E C 1.571 178.176 176.600 0.008 0.000 0.982 170 E CA 0.517 56.922 56.400 0.008 0.000 0.803 170 E CB 0.276 29.978 29.700 0.003 0.000 0.755 170 E HN 0.155 nan 8.360 nan 0.000 0.453 171 R N 0.520 121.017 120.500 -0.005 0.000 2.080 171 R HA -0.136 3.429 4.340 -1.292 0.000 0.236 171 R C 2.501 178.796 176.300 -0.008 0.000 1.137 171 R CA 1.276 57.367 56.100 -0.015 0.000 0.943 171 R CB -0.902 29.379 30.300 -0.031 0.000 0.846 171 R HN 0.339 nan 8.270 nan 0.000 0.431 172 I N 1.104 121.672 120.570 -0.003 0.000 2.423 172 I HA -0.261 3.134 4.170 -1.292 0.000 0.254 172 I C 2.723 178.866 176.117 0.043 0.000 1.151 172 I CA 1.187 62.494 61.300 0.012 0.000 1.421 172 I CB -0.263 37.745 38.000 0.014 0.000 1.079 172 I HN 0.218 nan 8.210 nan 0.000 0.431 173 K N 1.435 121.861 120.400 0.043 0.000 2.001 173 K HA -0.140 3.404 4.320 -1.292 0.000 0.208 173 K C 2.212 178.860 176.600 0.079 0.000 1.048 173 K CA 1.243 57.567 56.287 0.062 0.000 0.932 173 K CB -0.063 32.467 32.500 0.049 0.000 0.715 173 K HN 0.194 nan 8.250 nan 0.000 0.437 174 L N 0.629 121.891 121.223 0.064 0.000 1.990 174 L HA -0.251 3.314 4.340 -1.292 0.000 0.213 174 L C 2.770 179.710 176.870 0.115 0.000 1.072 174 L CA 1.411 56.299 54.840 0.079 0.000 0.755 174 L CB -0.478 41.609 42.059 0.047 0.000 0.889 174 L HN 0.323 nan 8.230 nan 0.000 0.432 175 M N 0.163 119.808 119.600 0.075 0.000 2.144 175 M HA -0.232 3.473 4.480 -1.292 0.000 0.260 175 M C 1.921 178.317 176.300 0.159 0.000 1.067 175 M CA 1.806 57.160 55.300 0.090 0.000 1.095 175 M CB -0.568 32.032 32.600 0.001 0.000 1.365 175 M HN 0.187 nan 8.290 nan 0.000 0.406 176 N N -0.213 118.578 118.700 0.151 0.000 2.216 176 N HA -0.131 3.833 4.740 -1.292 0.000 0.183 176 N C 1.662 177.292 175.510 0.199 0.000 1.017 176 N CA 1.162 54.339 53.050 0.213 0.000 0.861 176 N CB -0.379 38.259 38.487 0.251 0.000 0.986 176 N HN 0.309 nan 8.380 nan 0.000 0.428 177 K N 0.868 121.373 120.400 0.175 0.000 2.148 177 K HA -0.047 3.498 4.320 -1.292 0.000 0.204 177 K C 1.800 178.484 176.600 0.140 0.000 1.050 177 K CA 0.610 56.990 56.287 0.154 0.000 0.942 177 K CB -0.562 32.019 32.500 0.135 0.000 0.724 177 K HN 0.068 nan 8.250 nan 0.000 0.446 178 F N 0.829 120.810 119.950 0.051 0.000 2.051 178 F HA -0.150 3.601 4.527 -1.292 0.000 0.296 178 F C 1.989 177.839 175.800 0.083 0.000 1.122 178 F CA 1.991 60.021 58.000 0.051 0.000 1.201 178 F CB -0.904 38.093 39.000 -0.005 0.000 0.978 178 F HN 0.014 nan 8.300 nan 0.000 0.472 179 S N 0.468 116.051 115.700 -0.194 0.000 2.392 179 S HA -0.315 3.379 4.470 -1.292 0.000 0.232 179 S C 2.009 176.423 174.600 -0.310 0.000 1.041 179 S CA 1.557 59.576 58.200 -0.302 0.000 1.026 179 S CB -0.614 62.177 63.200 -0.681 0.000 0.845 179 S HN 0.555 nan 8.310 nan 0.000 0.465 180 Q N 0.742 120.433 119.800 -0.182 0.000 1.967 180 Q HA -0.092 3.473 4.340 -1.292 0.000 0.202 180 Q C 2.235 178.238 176.000 0.004 0.000 0.985 180 Q CA 1.455 57.295 55.803 0.062 0.000 0.839 180 Q CB -0.378 28.476 28.738 0.194 0.000 0.906 180 Q HN 0.538 nan 8.270 nan 0.000 0.423 181 I N 0.398 120.949 120.570 -0.032 0.000 2.194 181 I HA -0.304 3.090 4.170 -1.292 0.000 0.246 181 I C 2.320 178.386 176.117 -0.085 0.000 1.093 181 I CA 1.186 62.462 61.300 -0.039 0.000 1.355 181 I CB -0.473 37.521 38.000 -0.011 0.000 1.046 181 I HN 0.180 nan 8.210 nan 0.000 0.413 182 F N 1.671 121.382 119.950 -0.399 0.000 1.997 182 F HA -0.221 3.531 4.527 -1.292 0.000 0.296 182 F C 2.361 177.986 175.800 -0.292 0.000 1.160 182 F CA 1.708 59.474 58.000 -0.388 0.000 1.176 182 F CB -0.707 37.980 39.000 -0.523 0.000 0.964 182 F HN -0.154 nan 8.300 nan 0.000 0.484 183 L N 0.231 121.327 121.223 -0.212 0.000 2.103 183 L HA -0.332 3.232 4.340 -1.292 0.000 0.215 183 L C 2.128 178.906 176.870 -0.153 0.000 1.080 183 L CA 1.917 56.598 54.840 -0.265 0.000 0.764 183 L CB -0.990 41.044 42.059 -0.041 0.000 0.890 183 L HN 0.321 nan 8.230 nan 0.000 0.435 184 N N 0.400 119.049 118.700 -0.086 0.000 2.331 184 N HA -0.103 3.862 4.740 -1.292 0.000 0.180 184 N C 1.689 177.135 175.510 -0.107 0.000 1.019 184 N CA 1.208 54.232 53.050 -0.044 0.000 0.881 184 N CB -0.065 38.422 38.487 -0.001 0.000 0.972 184 N HN 0.218 nan 8.380 nan 0.000 0.435 185 G N -0.619 108.059 108.800 -0.202 0.000 2.813 185 G HA2 0.031 3.215 3.960 -1.292 0.000 0.209 185 G HA3 0.031 3.215 3.960 -1.292 0.000 0.209 185 G C 1.289 176.014 174.900 -0.292 0.000 1.150 185 G CA 0.027 44.992 45.100 -0.224 0.000 0.785 185 G HN 0.283 nan 8.290 nan 0.000 0.535 186 L N 0.326 121.337 121.223 -0.354 0.000 2.162 186 L HA 0.136 3.701 4.340 -1.292 0.000 0.205 186 L C 1.711 178.483 176.870 -0.163 0.000 1.086 186 L CA 0.080 54.702 54.840 -0.364 0.000 0.778 186 L CB -0.222 41.512 42.059 -0.543 0.000 0.928 186 L HN 0.059 nan 8.230 nan 0.000 0.446 187 S N 0.000 115.661 115.700 -0.065 0.000 2.498 187 S HA 0.000 3.695 4.470 -1.292 0.000 0.327 187 S CA 0.000 58.209 58.200 0.016 0.000 1.107 187 S CB 0.000 63.240 63.200 0.066 0.000 0.593 187 S HN 0.000 nan 8.310 nan 0.000 0.517