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 1s7n_1_C DATA FIRST_RESID 3 DATA SEQUENCE EIIPVSTTLE LRAADESHVP ALHQLVLKNK AWLQQSLDWP QYVTSQEETR DATA SEQUENCE KHVQGNILLH QRGYAKMYLI FCQNEMAGVL SFNAIEPINK AAYIGYWLDE DATA SEQUENCE SFQGQGIMSQ SLQALMTHYA RRGDIRRFVI KCRVDNQASN AVARRNHFTL DATA SEQUENCE EGCMKQAEYL NGDYHDVNMY ARIIDA 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.677 176.600 0.128 0.000 1.382 3 E CA 0.000 56.468 56.400 0.113 0.000 0.976 3 E CB 0.000 29.813 29.700 0.188 0.000 0.812 4 I N 5.207 125.822 120.570 0.075 0.000 2.582 4 I HA 0.481 4.652 4.170 0.003 0.000 0.292 4 I C -0.431 175.656 176.117 -0.050 0.000 1.066 4 I CA -1.040 60.281 61.300 0.035 0.000 1.053 4 I CB 2.069 40.064 38.000 -0.009 0.000 1.241 4 I HN 0.482 nan 8.210 nan 0.000 0.421 5 I N 7.213 127.708 120.570 -0.126 0.000 2.355 5 I HA 0.332 4.503 4.170 0.003 0.000 0.288 5 I C -2.237 173.770 176.117 -0.183 0.000 0.999 5 I CA -1.925 59.210 61.300 -0.276 0.000 1.163 5 I CB 1.915 39.613 38.000 -0.504 0.000 1.316 5 I HN 0.210 nan 8.210 nan 0.000 0.454 6 P HA 0.125 nan 4.420 nan 0.000 0.272 6 P C 0.103 177.348 177.300 -0.092 0.000 1.223 6 P CA -0.074 62.972 63.100 -0.091 0.000 0.784 6 P CB 2.123 33.786 31.700 -0.062 0.000 0.923 7 V N 0.310 120.183 119.914 -0.068 0.000 3.161 7 V HA 0.124 4.246 4.120 0.003 0.000 0.221 7 V C 1.043 177.112 176.094 -0.041 0.000 1.296 7 V CA 1.261 63.523 62.300 -0.062 0.000 1.306 7 V CB 0.124 31.906 31.823 -0.068 0.000 1.171 7 V HN 0.820 nan 8.190 nan 0.000 0.513 8 S N -0.846 114.836 115.700 -0.030 0.000 2.705 8 S HA 0.253 4.725 4.470 0.003 0.000 0.280 8 S C 0.867 175.460 174.600 -0.012 0.000 1.174 8 S CA 0.429 58.617 58.200 -0.019 0.000 0.823 8 S CB 1.192 64.383 63.200 -0.015 0.000 1.162 8 S HN 0.465 nan 8.310 nan 0.000 0.487 9 T N -1.290 113.260 114.554 -0.007 0.000 2.803 9 T HA -0.082 4.270 4.350 0.003 0.000 0.269 9 T C 1.591 176.293 174.700 0.003 0.000 1.052 9 T CA 2.059 64.157 62.100 -0.003 0.000 1.136 9 T CB -1.325 67.542 68.868 -0.001 0.000 0.864 9 T HN 1.076 nan 8.240 nan 0.000 0.467 10 T N -1.204 113.355 114.554 0.009 0.000 3.023 10 T HA 0.479 4.831 4.350 0.003 0.000 0.253 10 T C 0.364 175.079 174.700 0.025 0.000 1.038 10 T CA -0.534 61.579 62.100 0.022 0.000 0.962 10 T CB -0.182 68.706 68.868 0.033 0.000 1.018 10 T HN 0.356 nan 8.240 nan 0.000 0.521 11 L N 2.216 123.444 121.223 0.008 0.000 2.346 11 L HA 0.713 5.055 4.340 0.003 0.000 0.276 11 L C -0.499 176.364 176.870 -0.011 0.000 1.006 11 L CA -0.903 53.937 54.840 -0.001 0.000 0.817 11 L CB 1.923 43.970 42.059 -0.021 0.000 1.272 11 L HN 0.396 nan 8.230 nan 0.000 0.421 12 E N 3.313 123.516 120.200 0.004 0.000 2.433 12 E HA 0.631 4.983 4.350 0.003 0.000 0.278 12 E C -1.728 174.876 176.600 0.007 0.000 0.976 12 E CA -1.005 55.385 56.400 -0.017 0.000 0.793 12 E CB 2.324 32.009 29.700 -0.025 0.000 1.311 12 E HN 0.381 nan 8.360 nan 0.000 0.460 13 L N 1.522 122.724 121.223 -0.035 0.000 2.296 13 L HA 0.568 4.910 4.340 0.003 0.000 0.286 13 L C -0.081 176.850 176.870 0.102 0.000 1.023 13 L CA -0.703 54.136 54.840 -0.002 0.000 0.812 13 L CB 1.376 43.317 42.059 -0.197 0.000 1.223 13 L HN 0.415 nan 8.230 nan 0.000 0.421 14 R N 2.513 123.139 120.500 0.209 0.000 2.494 14 R HA 0.651 4.993 4.340 0.003 0.000 0.305 14 R C -0.436 176.032 176.300 0.279 0.000 0.959 14 R CA -0.851 55.373 56.100 0.205 0.000 0.864 14 R CB 1.977 32.334 30.300 0.095 0.000 1.159 14 R HN 0.693 nan 8.270 nan 0.000 0.446 15 A N 2.251 125.216 122.820 0.242 0.000 2.511 15 A HA 0.368 4.689 4.320 0.003 0.000 0.242 15 A C 0.480 178.052 177.584 -0.020 0.000 1.069 15 A CA -0.136 51.848 52.037 -0.089 0.000 0.763 15 A CB 0.185 19.010 19.000 -0.291 0.000 1.001 15 A HN 0.855 nan 8.150 nan 0.000 0.498 16 A N 2.590 125.340 122.820 -0.116 0.000 2.567 16 A HA 0.411 4.733 4.320 0.003 0.000 0.240 16 A C 0.387 178.032 177.584 0.102 0.000 1.053 16 A CA 0.700 52.790 52.037 0.088 0.000 0.755 16 A CB -0.079 18.909 19.000 -0.021 0.000 0.978 16 A HN 0.963 nan 8.150 nan 0.000 0.507 17 D N 1.248 121.821 120.400 0.288 0.000 2.581 17 D HA 0.177 4.818 4.640 0.003 0.000 0.232 17 D C 0.340 176.596 176.300 -0.072 0.000 1.143 17 D CA -0.491 53.480 54.000 -0.047 0.000 0.881 17 D CB 1.045 41.716 40.800 -0.215 0.000 1.500 17 D HN 0.545 nan 8.370 nan 0.000 0.458 18 E N 0.020 120.178 120.200 -0.071 0.000 2.209 18 E HA -0.155 4.196 4.350 0.003 0.000 0.196 18 E C 1.696 178.266 176.600 -0.050 0.000 0.993 18 E CA 1.338 57.718 56.400 -0.035 0.000 0.819 18 E CB 0.058 29.740 29.700 -0.029 0.000 0.745 18 E HN 0.519 nan 8.360 nan 0.000 0.477 19 S N -0.491 115.120 115.700 -0.148 0.000 2.555 19 S HA -0.114 4.358 4.470 0.003 0.000 0.230 19 S C 1.274 175.836 174.600 -0.063 0.000 0.978 19 S CA 0.692 58.816 58.200 -0.126 0.000 0.934 19 S CB -0.377 62.713 63.200 -0.183 0.000 0.766 19 S HN 0.406 nan 8.310 nan 0.000 0.533 20 H N -0.151 118.963 119.070 0.073 0.000 2.551 20 H HA 0.273 4.831 4.556 0.003 0.000 0.266 20 H C 1.851 177.237 175.328 0.097 0.000 0.964 20 H CA 0.447 56.563 56.048 0.113 0.000 1.180 20 H CB 0.208 30.044 29.762 0.124 0.000 1.408 20 H HN 0.242 nan 8.280 nan 0.000 0.563 21 V N 1.620 121.641 119.914 0.178 0.000 2.282 21 V HA -0.211 3.911 4.120 0.003 0.000 0.249 21 V C -0.569 175.621 176.094 0.161 0.000 1.057 21 V CA 1.955 64.346 62.300 0.150 0.000 1.032 21 V CB -1.163 30.714 31.823 0.090 0.000 0.645 21 V HN 0.377 nan 8.190 nan 0.000 0.447 22 P HA -0.163 nan 4.420 nan 0.000 0.215 22 P C 1.689 179.094 177.300 0.174 0.000 1.157 22 P CA 2.153 65.335 63.100 0.137 0.000 0.868 22 P CB -0.165 31.595 31.700 0.099 0.000 0.788 23 A N -1.008 121.909 122.820 0.161 0.000 1.929 23 A HA -0.131 4.191 4.320 0.003 0.000 0.216 23 A C 2.099 179.761 177.584 0.131 0.000 1.176 23 A CA 1.165 53.284 52.037 0.137 0.000 0.628 23 A CB -1.582 17.493 19.000 0.126 0.000 0.816 23 A HN 0.135 nan 8.150 nan 0.000 0.444 24 L N -0.693 120.621 121.223 0.151 0.000 2.056 24 L HA -0.133 4.209 4.340 0.003 0.000 0.207 24 L C 2.263 179.276 176.870 0.238 0.000 1.078 24 L CA 2.787 57.724 54.840 0.161 0.000 0.749 24 L CB -1.039 41.116 42.059 0.161 0.000 0.901 24 L HN 0.607 nan 8.230 nan 0.000 0.433 25 H N -1.045 118.116 119.070 0.152 0.000 2.319 25 H HA -0.153 4.404 4.556 0.002 0.000 0.299 25 H C 2.146 177.563 175.328 0.148 0.000 1.092 25 H CA 2.080 58.221 56.048 0.154 0.000 1.302 25 H CB 0.147 29.981 29.762 0.121 0.000 1.373 25 H HN 0.362 nan 8.280 nan 0.000 0.497 26 Q N -0.178 119.707 119.800 0.141 0.000 2.124 26 Q HA -0.100 4.242 4.340 0.003 0.000 0.202 26 Q C 2.531 178.571 176.000 0.068 0.000 0.977 26 Q CA 0.934 56.779 55.803 0.069 0.000 0.850 26 Q CB -0.599 28.204 28.738 0.108 0.000 0.901 26 Q HN 0.420 nan 8.270 nan 0.000 0.429 27 L N 0.028 121.330 121.223 0.132 0.000 2.046 27 L HA -0.139 4.203 4.340 0.003 0.000 0.208 27 L C 2.242 179.267 176.870 0.257 0.000 1.077 27 L CA 1.188 56.151 54.840 0.206 0.000 0.747 27 L CB -0.532 41.670 42.059 0.240 0.000 0.896 27 L HN -0.040 nan 8.230 nan 0.000 0.432 28 V N -0.579 119.477 119.914 0.236 0.000 2.295 28 V HA -0.312 3.810 4.120 0.003 0.000 0.246 28 V C 2.471 178.541 176.094 -0.038 0.000 1.049 28 V CA 1.963 64.329 62.300 0.110 0.000 1.024 28 V CB -0.463 31.464 31.823 0.173 0.000 0.648 28 V HN 0.399 nan 8.190 nan 0.000 0.447 29 L N -0.104 121.067 121.223 -0.087 0.000 2.046 29 L HA -0.237 4.104 4.340 0.003 0.000 0.208 29 L C 2.585 179.434 176.870 -0.034 0.000 1.077 29 L CA 2.130 56.913 54.840 -0.094 0.000 0.747 29 L CB -0.686 41.302 42.059 -0.119 0.000 0.896 29 L HN 0.338 nan 8.230 nan 0.000 0.432 30 K N 0.187 120.592 120.400 0.008 0.000 2.097 30 K HA -0.161 4.161 4.320 0.003 0.000 0.206 30 K C 1.434 178.062 176.600 0.046 0.000 1.049 30 K CA 1.465 57.772 56.287 0.035 0.000 0.933 30 K CB 0.060 32.600 32.500 0.067 0.000 0.717 30 K HN 0.340 nan 8.250 nan 0.000 0.442 31 N N 0.625 119.361 118.700 0.060 0.000 2.230 31 N HA -0.038 4.704 4.740 0.003 0.000 0.202 31 N C 0.952 176.451 175.510 -0.018 0.000 1.119 31 N CA 0.098 53.217 53.050 0.115 0.000 0.851 31 N CB 0.573 39.201 38.487 0.234 0.000 0.990 31 N HN 0.269 nan 8.380 nan 0.000 0.497 32 K N 1.739 122.077 120.400 -0.103 0.000 2.044 32 K HA -0.130 4.192 4.320 0.003 0.000 0.210 32 K C 1.943 178.427 176.600 -0.193 0.000 1.049 32 K CA 1.552 57.715 56.287 -0.207 0.000 0.927 32 K CB 0.036 32.444 32.500 -0.153 0.000 0.713 32 K HN 0.044 nan 8.250 nan 0.000 0.443 33 A N 0.540 123.311 122.820 -0.082 0.000 1.877 33 A HA -0.198 4.124 4.320 0.003 0.000 0.216 33 A C 1.974 179.532 177.584 -0.044 0.000 1.186 33 A CA 1.581 53.580 52.037 -0.063 0.000 0.620 33 A CB -1.189 17.806 19.000 -0.010 0.000 0.822 33 A HN 0.764 nan 8.150 nan 0.000 0.443 34 W N 0.781 121.982 121.300 -0.165 0.000 2.381 34 W HA -0.115 4.547 4.660 0.003 0.000 0.301 34 W C 1.707 178.094 176.519 -0.220 0.000 1.205 34 W CA 1.741 58.993 57.345 -0.155 0.000 1.285 34 W CB -0.425 28.971 29.460 -0.107 0.000 1.133 34 W HN 0.235 nan 8.180 nan 0.000 0.521 35 L N 0.505 121.402 121.223 -0.544 0.000 2.079 35 L HA -0.274 4.068 4.340 0.003 0.000 0.210 35 L C 2.536 178.943 176.870 -0.772 0.000 1.081 35 L CA 1.685 55.990 54.840 -0.891 0.000 0.752 35 L CB -1.109 40.373 42.059 -0.962 0.000 0.896 35 L HN 0.085 nan 8.230 nan 0.000 0.433 36 Q N -0.320 119.131 119.800 -0.581 0.000 2.297 36 Q HA -0.248 4.094 4.340 0.003 0.000 0.208 36 Q C 2.153 177.901 176.000 -0.421 0.000 0.981 36 Q CA 1.198 56.707 55.803 -0.489 0.000 0.876 36 Q CB -0.036 28.490 28.738 -0.354 0.000 0.921 36 Q HN 0.543 nan 8.270 nan 0.000 0.446 37 Q N -1.214 118.336 119.800 -0.418 0.000 2.364 37 Q HA -0.064 4.278 4.340 0.003 0.000 0.207 37 Q C 1.315 177.084 176.000 -0.385 0.000 0.970 37 Q CA 1.187 56.782 55.803 -0.347 0.000 0.888 37 Q CB 0.373 28.929 28.738 -0.304 0.000 0.951 37 Q HN 0.157 nan 8.270 nan 0.000 0.469 38 S N -1.042 114.371 115.700 -0.477 0.000 2.593 38 S HA 0.257 4.729 4.470 0.003 0.000 0.235 38 S C 0.080 174.440 174.600 -0.400 0.000 1.059 38 S CA -0.179 57.769 58.200 -0.421 0.000 0.953 38 S CB 0.908 63.849 63.200 -0.432 0.000 0.897 38 S HN 0.075 nan 8.310 nan 0.000 0.507 39 L N 0.939 121.864 121.223 -0.498 0.000 2.354 39 L HA 0.549 4.891 4.340 0.003 0.000 0.264 39 L C 0.485 177.049 176.870 -0.510 0.000 1.008 39 L CA -0.508 54.038 54.840 -0.490 0.000 0.819 39 L CB 1.728 43.341 42.059 -0.744 0.000 1.339 39 L HN -0.050 nan 8.230 nan 0.000 0.420 40 D N 0.453 120.653 120.400 -0.333 0.000 2.301 40 D HA -0.086 4.556 4.640 0.003 0.000 0.206 40 D C 1.760 177.832 176.300 -0.381 0.000 0.979 40 D CA 0.627 54.464 54.000 -0.271 0.000 0.874 40 D CB 0.226 41.009 40.800 -0.028 0.000 0.968 40 D HN 0.606 nan 8.370 nan 0.000 0.510 41 W N 0.339 121.456 121.300 -0.305 0.000 2.402 41 W HA 0.059 4.721 4.660 0.002 0.000 0.286 41 W C -1.268 175.039 176.519 -0.352 0.000 1.221 41 W CA 0.448 57.593 57.345 -0.334 0.000 1.257 41 W CB -2.174 27.196 29.460 -0.151 0.000 1.120 41 W HN 0.029 nan 8.180 nan 0.000 0.551 42 P HA -0.306 nan 4.420 nan 0.000 0.218 42 P C 1.919 179.064 177.300 -0.258 0.000 1.154 42 P CA 3.529 66.257 63.100 -0.619 0.000 0.872 42 P CB -0.491 30.662 31.700 -0.912 0.000 0.790 43 Q N -1.961 117.645 119.800 -0.324 0.000 2.226 43 Q HA -0.190 4.152 4.340 0.003 0.000 0.204 43 Q C 0.914 176.941 176.000 0.044 0.000 0.975 43 Q CA 1.396 57.097 55.803 -0.170 0.000 0.866 43 Q CB -0.958 27.655 28.738 -0.208 0.000 0.915 43 Q HN 0.304 nan 8.270 nan 0.000 0.440 44 Y N 0.731 121.092 120.300 0.101 0.000 2.490 44 Y HA 0.246 4.798 4.550 0.003 0.000 0.281 44 Y C 0.512 176.512 175.900 0.166 0.000 1.174 44 Y CA -1.077 57.100 58.100 0.129 0.000 1.295 44 Y CB 0.130 38.682 38.460 0.154 0.000 1.062 44 Y HN -0.127 nan 8.280 nan 0.000 0.522 45 V N 2.130 122.213 119.914 0.283 0.000 2.370 45 V HA 0.085 4.206 4.120 0.003 0.000 0.257 45 V C 0.951 177.177 176.094 0.221 0.000 1.064 45 V CA 0.812 63.278 62.300 0.277 0.000 0.975 45 V CB 0.168 32.144 31.823 0.255 0.000 1.067 45 V HN 0.502 nan 8.190 nan 0.000 0.485 46 T N -0.252 114.447 114.554 0.241 0.000 2.987 46 T HA 0.187 4.538 4.350 0.003 0.000 0.248 46 T C 0.696 175.534 174.700 0.230 0.000 0.997 46 T CA 0.438 62.659 62.100 0.201 0.000 1.013 46 T CB 0.543 69.496 68.868 0.141 0.000 1.077 46 T HN 0.662 nan 8.240 nan 0.000 0.483 47 S N 0.129 115.956 115.700 0.212 0.000 2.549 47 S HA 0.447 4.919 4.470 0.003 0.000 0.280 47 S C 0.644 175.151 174.600 -0.155 0.000 1.109 47 S CA -0.720 57.522 58.200 0.069 0.000 0.905 47 S CB 2.536 65.749 63.200 0.020 0.000 1.081 47 S HN 0.182 nan 8.310 nan 0.000 0.477 48 Q N 0.516 119.989 119.800 -0.545 0.000 2.124 48 Q HA -0.170 4.172 4.340 0.003 0.000 0.202 48 Q C 1.657 177.495 176.000 -0.269 0.000 0.977 48 Q CA 2.078 57.401 55.803 -0.801 0.000 0.850 48 Q CB -0.203 28.184 28.738 -0.585 0.000 0.901 48 Q HN 0.869 nan 8.270 nan 0.000 0.429 49 E N 0.541 120.647 120.200 -0.156 0.000 2.110 49 E HA -0.213 4.139 4.350 0.003 0.000 0.193 49 E C 1.614 178.177 176.600 -0.062 0.000 0.988 49 E CA 1.627 57.978 56.400 -0.082 0.000 0.804 49 E CB 0.032 29.696 29.700 -0.059 0.000 0.745 49 E HN 0.386 nan 8.360 nan 0.000 0.458 50 E N -0.344 119.824 120.200 -0.052 0.000 2.072 50 E HA -0.104 4.247 4.350 0.003 0.000 0.190 50 E C 2.182 178.770 176.600 -0.020 0.000 0.982 50 E CA 1.540 57.900 56.400 -0.066 0.000 0.803 50 E CB -0.556 29.126 29.700 -0.031 0.000 0.755 50 E HN 0.294 nan 8.360 nan 0.000 0.453 51 T N 1.589 116.198 114.554 0.092 0.000 2.720 51 T HA -0.179 4.172 4.350 0.003 0.000 0.268 51 T C 1.905 176.679 174.700 0.124 0.000 1.037 51 T CA 1.426 63.650 62.100 0.206 0.000 1.144 51 T CB -0.133 68.924 68.868 0.315 0.000 0.864 51 T HN 0.149 nan 8.240 nan 0.000 0.444 52 R N 0.752 121.278 120.500 0.042 0.000 2.096 52 R HA -0.124 4.218 4.340 0.003 0.000 0.235 52 R C 2.286 178.603 176.300 0.028 0.000 1.127 52 R CA 1.384 57.504 56.100 0.033 0.000 0.968 52 R CB -0.096 30.204 30.300 -0.001 0.000 0.861 52 R HN 0.103 nan 8.270 nan 0.000 0.440 53 K N -0.022 120.371 120.400 -0.011 0.000 2.020 53 K HA -0.176 4.145 4.320 0.003 0.000 0.212 53 K C 2.102 178.704 176.600 0.004 0.000 1.050 53 K CA 1.836 58.096 56.287 -0.045 0.000 0.929 53 K CB -0.567 31.850 32.500 -0.139 0.000 0.714 53 K HN 0.323 nan 8.250 nan 0.000 0.443 54 H N -0.561 118.512 119.070 0.005 0.000 2.319 54 H HA -0.067 4.491 4.556 0.003 0.000 0.299 54 H C 2.108 177.432 175.328 -0.007 0.000 1.092 54 H CA 1.616 57.659 56.048 -0.008 0.000 1.302 54 H CB -0.397 29.351 29.762 -0.023 0.000 1.373 54 H HN -0.039 nan 8.280 nan 0.000 0.497 55 V N 1.052 121.052 119.914 0.143 0.000 2.427 55 V HA -0.228 3.894 4.120 0.003 0.000 0.248 55 V C 2.473 178.598 176.094 0.052 0.000 1.051 55 V CA 1.519 63.867 62.300 0.080 0.000 1.048 55 V CB -0.399 31.473 31.823 0.082 0.000 0.666 55 V HN 0.415 nan 8.190 nan 0.000 0.456 56 Q N -0.192 119.636 119.800 0.046 0.000 2.084 56 Q HA -0.160 4.181 4.340 0.003 0.000 0.202 56 Q C 2.360 178.381 176.000 0.035 0.000 0.978 56 Q CA 1.744 57.563 55.803 0.028 0.000 0.844 56 Q CB -0.503 28.245 28.738 0.017 0.000 0.898 56 Q HN 0.724 nan 8.270 nan 0.000 0.426 57 G N 0.613 109.443 108.800 0.050 0.000 2.408 57 G HA2 -0.250 3.711 3.960 0.003 0.000 0.217 57 G HA3 -0.250 3.711 3.960 0.003 0.000 0.217 57 G C 1.048 175.984 174.900 0.061 0.000 1.150 57 G CA 0.725 45.858 45.100 0.055 0.000 0.776 57 G HN 0.358 nan 8.290 nan 0.000 0.542 58 N N 0.024 118.759 118.700 0.058 0.000 2.166 58 N HA -0.041 4.701 4.740 0.003 0.000 0.186 58 N C 2.141 177.690 175.510 0.064 0.000 1.019 58 N CA 0.557 53.640 53.050 0.056 0.000 0.856 58 N CB -0.125 38.379 38.487 0.029 0.000 0.993 58 N HN 0.291 nan 8.380 nan 0.000 0.426 59 I N 1.119 121.707 120.570 0.030 0.000 2.286 59 I HA -0.246 3.925 4.170 0.003 0.000 0.248 59 I C 2.004 178.158 176.117 0.061 0.000 1.115 59 I CA 0.869 62.170 61.300 0.002 0.000 1.392 59 I CB -0.112 37.869 38.000 -0.031 0.000 1.065 59 I HN 0.158 nan 8.210 nan 0.000 0.418 60 L N 0.007 121.271 121.223 0.067 0.000 2.017 60 L HA -0.220 4.121 4.340 0.003 0.000 0.208 60 L C 2.540 179.488 176.870 0.130 0.000 1.073 60 L CA 1.326 56.217 54.840 0.085 0.000 0.745 60 L CB -0.590 41.510 42.059 0.068 0.000 0.894 60 L HN 0.258 nan 8.230 nan 0.000 0.432 61 L N -0.836 120.469 121.223 0.137 0.000 2.043 61 L HA -0.311 4.030 4.340 0.003 0.000 0.212 61 L C 2.633 179.621 176.870 0.197 0.000 1.075 61 L CA 1.718 56.666 54.840 0.180 0.000 0.752 61 L CB -0.793 41.358 42.059 0.153 0.000 0.891 61 L HN 0.364 nan 8.230 nan 0.000 0.432 62 H N -0.693 118.411 119.070 0.057 0.000 2.353 62 H HA -0.153 4.405 4.556 0.003 0.000 0.300 62 H C 2.426 177.783 175.328 0.047 0.000 1.090 62 H CA 1.376 57.441 56.048 0.027 0.000 1.327 62 H CB 0.313 30.047 29.762 -0.047 0.000 1.383 62 H HN 0.235 nan 8.280 nan 0.000 0.508 63 Q N 0.415 120.367 119.800 0.252 0.000 2.119 63 Q HA -0.081 4.260 4.340 0.003 0.000 0.201 63 Q C 2.157 178.227 176.000 0.117 0.000 0.972 63 Q CA 1.179 57.089 55.803 0.177 0.000 0.847 63 Q CB -0.063 28.748 28.738 0.122 0.000 0.903 63 Q HN 0.577 nan 8.270 nan 0.000 0.433 64 R N -0.571 120.004 120.500 0.124 0.000 2.299 64 R HA 0.080 4.422 4.340 0.003 0.000 0.197 64 R C 1.053 177.315 176.300 -0.064 0.000 0.971 64 R CA 0.577 56.740 56.100 0.105 0.000 1.030 64 R CB 0.175 30.635 30.300 0.268 0.000 0.932 64 R HN 0.363 nan 8.270 nan 0.000 0.477 65 G N 0.266 109.033 108.800 -0.055 0.000 2.143 65 G HA2 -0.295 3.666 3.960 0.003 0.000 0.248 65 G HA3 -0.295 3.666 3.960 0.003 0.000 0.248 65 G C 0.179 174.890 174.900 -0.314 0.000 0.991 65 G CA 0.050 45.045 45.100 -0.175 0.000 0.689 65 G HN 0.384 nan 8.290 nan 0.000 0.522 66 Y N 0.108 120.433 120.300 0.041 0.000 2.462 66 Y HA 0.609 5.161 4.550 0.003 0.000 0.261 66 Y C 1.479 177.411 175.900 0.053 0.000 1.146 66 Y CA 0.866 58.989 58.100 0.039 0.000 1.283 66 Y CB 0.665 39.149 38.460 0.040 0.000 1.090 66 Y HN 0.856 nan 8.280 nan 0.000 0.526 67 A N -0.757 122.157 122.820 0.157 0.000 2.540 67 A HA 0.761 5.083 4.320 0.003 0.000 0.291 67 A C -1.450 176.182 177.584 0.079 0.000 1.083 67 A CA -0.930 51.200 52.037 0.155 0.000 0.650 67 A CB 1.465 20.557 19.000 0.154 0.000 1.292 67 A HN -0.172 nan 8.150 nan 0.000 0.435 68 K N -0.099 120.356 120.400 0.091 0.000 2.527 68 K HA 0.591 4.913 4.320 0.003 0.000 0.260 68 K C -1.552 175.067 176.600 0.032 0.000 0.937 68 K CA -0.260 55.982 56.287 -0.076 0.000 0.826 68 K CB 2.051 34.429 32.500 -0.203 0.000 1.359 68 K HN 0.870 nan 8.250 nan 0.000 0.434 69 M N 3.084 122.731 119.600 0.077 0.000 2.106 69 M HA 0.388 4.870 4.480 0.003 0.000 0.288 69 M C -1.896 174.311 176.300 -0.156 0.000 0.941 69 M CA -0.586 54.703 55.300 -0.017 0.000 0.934 69 M CB 0.949 33.544 32.600 -0.007 0.000 1.551 69 M HN 0.553 nan 8.290 nan 0.000 0.437 70 Y N 3.699 124.001 120.300 0.003 0.000 2.509 70 Y HA 0.656 5.208 4.550 0.003 0.000 0.341 70 Y C -0.650 175.180 175.900 -0.116 0.000 1.038 70 Y CA -0.726 57.361 58.100 -0.021 0.000 1.089 70 Y CB 1.856 40.298 38.460 -0.029 0.000 1.241 70 Y HN 0.526 nan 8.280 nan 0.000 0.468 71 L N 3.954 125.193 121.223 0.027 0.000 2.307 71 L HA 0.508 4.849 4.340 0.003 0.000 0.284 71 L C -0.733 176.073 176.870 -0.107 0.000 1.023 71 L CA -0.652 54.087 54.840 -0.167 0.000 0.810 71 L CB 1.420 43.306 42.059 -0.289 0.000 1.231 71 L HN 0.501 nan 8.230 nan 0.000 0.423 72 I N 2.942 123.350 120.570 -0.270 0.000 2.371 72 I HA 0.226 4.398 4.170 0.003 0.000 0.290 72 I C -0.661 175.265 176.117 -0.317 0.000 1.028 72 I CA 0.051 61.224 61.300 -0.210 0.000 1.345 72 I CB 0.662 38.504 38.000 -0.265 0.000 1.407 72 I HN 0.332 nan 8.210 nan 0.000 0.501 73 F N 5.503 125.335 119.950 -0.197 0.000 2.458 73 F HA 0.385 4.913 4.527 0.002 0.000 0.336 73 F C 0.038 175.752 175.800 -0.144 0.000 1.114 73 F CA -0.536 57.359 58.000 -0.176 0.000 0.987 73 F CB 1.569 40.501 39.000 -0.114 0.000 1.130 73 F HN 0.347 nan 8.300 nan 0.000 0.458 74 C N 5.013 124.317 119.300 0.007 0.000 2.301 74 C HA 0.344 4.806 4.460 0.003 0.000 0.323 74 C C 0.109 175.168 174.990 0.115 0.000 1.265 74 C CA -0.503 58.539 59.018 0.040 0.000 1.503 74 C CB -0.581 27.176 27.740 0.029 0.000 2.195 74 C HN 0.948 nan 8.230 nan 0.000 0.477 75 Q N 4.040 123.901 119.800 0.101 0.000 2.411 75 Q HA -0.306 4.035 4.340 0.003 0.000 0.305 75 Q C 0.597 176.669 176.000 0.119 0.000 1.273 75 Q CA 1.228 57.087 55.803 0.094 0.000 0.895 75 Q CB -1.617 27.177 28.738 0.092 0.000 1.198 75 Q HN 1.050 nan 8.270 nan 0.000 0.470 76 N N -0.737 118.058 118.700 0.158 0.000 2.909 76 N HA -0.205 4.537 4.740 0.003 0.000 0.242 76 N C -0.409 175.316 175.510 0.358 0.000 0.975 76 N CA 1.239 54.414 53.050 0.207 0.000 0.921 76 N CB -0.109 38.434 38.487 0.093 0.000 1.112 76 N HN 0.598 nan 8.380 nan 0.000 0.581 77 E N 1.089 121.449 120.200 0.267 0.000 2.133 77 E HA 0.250 4.601 4.350 0.003 0.000 0.274 77 E C -0.083 176.396 176.600 -0.201 0.000 0.930 77 E CA -0.585 55.891 56.400 0.127 0.000 0.770 77 E CB 0.829 30.612 29.700 0.139 0.000 1.104 77 E HN 0.186 nan 8.360 nan 0.000 0.403 78 M N 4.489 123.779 119.600 -0.516 0.000 2.303 78 M HA 0.102 4.584 4.480 0.003 0.000 0.350 78 M C -0.075 175.781 176.300 -0.739 0.000 1.518 78 M CA 0.486 55.128 55.300 -1.096 0.000 1.070 78 M CB 0.604 32.668 32.600 -0.893 0.000 1.910 78 M HN 0.718 nan 8.290 nan 0.000 0.458 79 A N 3.948 126.251 122.820 -0.862 0.000 2.287 79 A HA 0.630 4.952 4.320 0.003 0.000 0.214 79 A C 0.593 177.764 177.584 -0.688 0.000 1.228 79 A CA 0.547 51.952 52.037 -1.054 0.000 0.939 79 A CB 0.345 18.453 19.000 -1.487 0.000 0.992 79 A HN 0.932 nan 8.150 nan 0.000 0.502 80 G N -1.809 106.597 108.800 -0.657 0.000 2.321 80 G HA2 0.468 4.429 3.960 0.003 0.000 0.296 80 G HA3 0.468 4.429 3.960 0.003 0.000 0.296 80 G C -1.883 172.567 174.900 -0.749 0.000 1.287 80 G CA 0.119 44.776 45.100 -0.738 0.000 0.846 80 G HN 0.586 nan 8.290 nan 0.000 0.508 81 V N 0.124 119.534 119.914 -0.840 0.000 2.709 81 V HA 0.777 4.899 4.120 0.003 0.000 0.308 81 V C -1.055 174.891 176.094 -0.247 0.000 1.062 81 V CA -0.730 61.249 62.300 -0.535 0.000 0.901 81 V CB 1.667 33.129 31.823 -0.603 0.000 1.003 81 V HN 0.995 nan 8.190 nan 0.000 0.425 82 L N 3.969 125.136 121.223 -0.093 0.000 2.406 82 L HA 0.897 5.239 4.340 0.003 0.000 0.272 82 L C -0.393 176.496 176.870 0.032 0.000 0.980 82 L CA 0.415 55.266 54.840 0.017 0.000 0.831 82 L CB 2.011 44.057 42.059 -0.022 0.000 1.253 82 L HN 0.730 nan 8.230 nan 0.000 0.406 83 S N 3.777 119.504 115.700 0.045 0.000 2.627 83 S HA 0.665 5.137 4.470 0.003 0.000 0.283 83 S C -1.216 173.421 174.600 0.061 0.000 1.127 83 S CA -0.416 57.795 58.200 0.019 0.000 0.863 83 S CB 1.422 64.660 63.200 0.063 0.000 1.121 83 S HN 0.335 nan 8.310 nan 0.000 0.479 84 F N 2.480 122.501 119.950 0.118 0.000 2.313 84 F HA 0.391 4.920 4.527 0.003 0.000 0.369 84 F C 1.413 177.265 175.800 0.088 0.000 1.109 84 F CA -1.696 56.358 58.000 0.090 0.000 1.132 84 F CB -0.466 38.537 39.000 0.005 0.000 1.291 84 F HN 0.620 nan 8.300 nan 0.000 0.496 85 N N 1.949 120.819 118.700 0.283 0.000 2.205 85 N HA 0.007 4.748 4.740 0.003 0.000 0.186 85 N C 0.217 175.838 175.510 0.186 0.000 1.015 85 N CA 0.989 54.147 53.050 0.179 0.000 0.862 85 N CB 0.203 38.775 38.487 0.141 0.000 0.986 85 N HN 0.518 nan 8.380 nan 0.000 0.429 86 A N 0.075 123.050 122.820 0.260 0.000 2.594 86 A HA 0.629 4.950 4.320 0.003 0.000 0.296 86 A C -1.640 176.077 177.584 0.220 0.000 1.061 86 A CA -0.586 51.595 52.037 0.241 0.000 0.689 86 A CB 1.228 20.355 19.000 0.211 0.000 1.280 86 A HN 0.009 nan 8.150 nan 0.000 0.406 87 I N 1.086 121.745 120.570 0.149 0.000 2.466 87 I HA 0.334 4.505 4.170 0.003 0.000 0.289 87 I C -0.423 175.742 176.117 0.080 0.000 1.026 87 I CA -0.221 61.083 61.300 0.007 0.000 1.078 87 I CB 2.280 40.236 38.000 -0.074 0.000 1.249 87 I HN 0.733 nan 8.210 nan 0.000 0.429 88 E N 7.608 127.820 120.200 0.020 0.000 2.028 88 E HA 0.208 4.560 4.350 0.003 0.000 0.266 88 E C -1.875 174.717 176.600 -0.014 0.000 0.962 88 E CA -1.584 54.854 56.400 0.064 0.000 0.784 88 E CB 1.131 30.869 29.700 0.064 0.000 1.114 88 E HN 0.343 nan 8.360 nan 0.000 0.414 89 P HA -0.245 nan 4.420 nan 0.000 0.215 89 P C 0.972 178.245 177.300 -0.045 0.000 1.163 89 P CA 1.346 64.404 63.100 -0.069 0.000 0.894 89 P CB 0.225 31.868 31.700 -0.096 0.000 0.791 90 I N -1.180 119.386 120.570 -0.006 0.000 2.252 90 I HA -0.201 3.971 4.170 0.003 0.000 0.245 90 I C 1.724 177.824 176.117 -0.028 0.000 1.102 90 I CA 1.320 62.615 61.300 -0.009 0.000 1.385 90 I CB -0.613 37.396 38.000 0.015 0.000 1.064 90 I HN -0.050 nan 8.210 nan 0.000 0.414 91 N N 1.263 119.943 118.700 -0.033 0.000 2.494 91 N HA -0.053 4.689 4.740 0.003 0.000 0.182 91 N C 0.075 175.520 175.510 -0.108 0.000 1.076 91 N CA 0.386 53.401 53.050 -0.057 0.000 0.908 91 N CB -0.022 38.438 38.487 -0.045 0.000 0.967 91 N HN 0.251 nan 8.380 nan 0.000 0.449 92 K N -0.383 119.941 120.400 -0.128 0.000 3.148 92 K HA -0.179 4.142 4.320 0.003 0.000 0.267 92 K C -0.727 175.686 176.600 -0.311 0.000 0.996 92 K CA 0.442 56.614 56.287 -0.191 0.000 0.737 92 K CB -1.532 30.876 32.500 -0.153 0.000 1.308 92 K HN 0.270 nan 8.250 nan 0.000 0.470 93 A N 0.365 122.994 122.820 -0.318 0.000 2.365 93 A HA 0.865 5.187 4.320 0.003 0.000 0.318 93 A C -0.637 176.643 177.584 -0.507 0.000 1.091 93 A CA 0.022 51.797 52.037 -0.436 0.000 0.763 93 A CB 1.857 20.661 19.000 -0.327 0.000 1.248 93 A HN 0.434 nan 8.150 nan 0.000 0.442 94 A N 1.019 123.430 122.820 -0.681 0.000 2.449 94 A HA 0.728 5.050 4.320 0.003 0.000 0.302 94 A C -1.662 175.610 177.584 -0.522 0.000 1.048 94 A CA -0.433 51.225 52.037 -0.631 0.000 0.708 94 A CB 0.824 19.122 19.000 -1.170 0.000 1.274 94 A HN 0.756 nan 8.150 nan 0.000 0.410 95 Y N 1.266 121.567 120.300 0.002 0.000 2.326 95 Y HA 0.542 5.094 4.550 0.003 0.000 0.337 95 Y C 0.269 176.307 175.900 0.229 0.000 1.023 95 Y CA -0.135 58.032 58.100 0.111 0.000 1.143 95 Y CB 1.295 39.801 38.460 0.077 0.000 1.183 95 Y HN 0.491 nan 8.280 nan 0.000 0.485 96 I N 2.760 123.541 120.570 0.351 0.000 2.385 96 I HA 0.576 4.748 4.170 0.003 0.000 0.294 96 I C 0.575 176.756 176.117 0.107 0.000 0.988 96 I CA -0.272 61.237 61.300 0.348 0.000 1.265 96 I CB 1.439 39.673 38.000 0.390 0.000 1.388 96 I HN 0.761 nan 8.210 nan 0.000 0.480 97 G N 4.994 113.836 108.800 0.070 0.000 2.524 97 G HA2 0.734 4.696 3.960 0.003 0.000 0.310 97 G HA3 0.734 4.696 3.960 0.003 0.000 0.310 97 G C -1.721 173.141 174.900 -0.063 0.000 1.279 97 G CA -0.304 44.740 45.100 -0.093 0.000 0.974 97 G HN 0.544 nan 8.290 nan 0.000 0.484 98 Y N -1.347 119.051 120.300 0.162 0.000 2.677 98 Y HA 0.815 5.366 4.550 0.003 0.000 0.334 98 Y C -1.364 174.711 175.900 0.292 0.000 1.196 98 Y CA -2.969 55.213 58.100 0.136 0.000 1.059 98 Y CB 1.010 39.493 38.460 0.039 0.000 1.315 98 Y HN 0.917 nan 8.280 nan 0.000 0.455 99 W N 1.341 122.833 121.300 0.320 0.000 3.464 99 W HA 0.722 5.384 4.660 0.002 0.000 0.292 99 W C -2.885 173.754 176.519 0.199 0.000 1.262 99 W CA -1.311 56.184 57.345 0.251 0.000 1.202 99 W CB 0.726 30.288 29.460 0.170 0.000 1.334 99 W HN 0.814 nan 8.180 nan 0.000 0.561 100 L N 3.088 124.625 121.223 0.523 0.000 2.346 100 L HA 0.252 4.594 4.340 0.003 0.000 0.274 100 L C 0.691 177.929 176.870 0.613 0.000 1.007 100 L CA -0.745 54.286 54.840 0.317 0.000 0.818 100 L CB 1.671 43.868 42.059 0.231 0.000 1.284 100 L HN 0.451 nan 8.230 nan 0.000 0.424 101 D N 2.436 123.079 120.400 0.406 0.000 2.525 101 D HA -0.137 4.504 4.640 0.003 0.000 0.235 101 D C 0.866 177.306 176.300 0.234 0.000 1.137 101 D CA 0.399 54.671 54.000 0.452 0.000 0.868 101 D CB 1.148 42.170 40.800 0.370 0.000 1.180 101 D HN 0.715 nan 8.370 nan 0.000 0.465 102 E N 1.739 121.849 120.200 -0.150 0.000 2.219 102 E HA -0.228 4.124 4.350 0.003 0.000 0.198 102 E C 1.534 177.905 176.600 -0.382 0.000 0.998 102 E CA 1.365 57.299 56.400 -0.776 0.000 0.818 102 E CB 0.106 29.000 29.700 -1.343 0.000 0.741 102 E HN 0.539 nan 8.360 nan 0.000 0.477 103 S N -1.118 114.468 115.700 -0.190 0.000 2.558 103 S HA 0.028 4.500 4.470 0.003 0.000 0.217 103 S C 1.117 175.536 174.600 -0.301 0.000 0.975 103 S CA -0.227 57.818 58.200 -0.258 0.000 0.912 103 S CB -0.115 62.908 63.200 -0.294 0.000 0.776 103 S HN 0.188 nan 8.310 nan 0.000 0.526 104 F N 2.167 122.059 119.950 -0.096 0.000 2.765 104 F HA 0.360 4.889 4.527 0.002 0.000 0.302 104 F C 1.312 177.080 175.800 -0.053 0.000 1.111 104 F CA -0.455 57.507 58.000 -0.063 0.000 1.359 104 F CB -0.159 38.812 39.000 -0.050 0.000 1.097 104 F HN 0.189 nan 8.300 nan 0.000 0.577 105 Q N -0.348 119.485 119.800 0.054 0.000 2.417 105 Q HA 0.375 4.717 4.340 0.003 0.000 0.241 105 Q C 1.355 177.355 176.000 0.001 0.000 1.008 105 Q CA 0.621 56.448 55.803 0.040 0.000 0.901 105 Q CB 0.583 29.333 28.738 0.019 0.000 1.259 105 Q HN 0.404 nan 8.270 nan 0.000 0.489 106 G N 0.675 109.479 108.800 0.006 0.000 2.148 106 G HA2 -0.314 3.647 3.960 0.003 0.000 0.254 106 G HA3 -0.314 3.647 3.960 0.003 0.000 0.254 106 G C 0.354 175.247 174.900 -0.011 0.000 0.981 106 G CA 0.488 45.582 45.100 -0.010 0.000 0.670 106 G HN 0.646 nan 8.290 nan 0.000 0.528 107 Q N -0.836 118.965 119.800 0.001 0.000 2.194 107 Q HA 0.430 4.772 4.340 0.003 0.000 0.214 107 Q C 1.756 177.754 176.000 -0.003 0.000 0.838 107 Q CA 0.274 56.079 55.803 0.004 0.000 0.972 107 Q CB 0.854 29.608 28.738 0.027 0.000 1.131 107 Q HN 1.413 nan 8.270 nan 0.000 0.498 108 G N 1.447 110.237 108.800 -0.017 0.000 2.179 108 G HA2 -0.304 3.658 3.960 0.003 0.000 0.257 108 G HA3 -0.304 3.658 3.960 0.003 0.000 0.257 108 G C 0.662 175.537 174.900 -0.041 0.000 1.010 108 G CA 0.525 45.603 45.100 -0.036 0.000 0.736 108 G HN 0.433 nan 8.290 nan 0.000 0.513 109 I N -1.076 119.480 120.570 -0.025 0.000 2.252 109 I HA -0.159 4.012 4.170 0.003 0.000 0.245 109 I C 2.741 178.806 176.117 -0.087 0.000 1.102 109 I CA 1.962 63.241 61.300 -0.035 0.000 1.385 109 I CB -0.221 37.782 38.000 0.004 0.000 1.064 109 I HN 0.420 nan 8.210 nan 0.000 0.414 110 M N 0.299 119.829 119.600 -0.117 0.000 2.099 110 M HA -0.138 4.344 4.480 0.003 0.000 0.262 110 M C 2.434 178.611 176.300 -0.204 0.000 1.067 110 M CA 1.808 56.988 55.300 -0.200 0.000 1.124 110 M CB -0.455 31.957 32.600 -0.314 0.000 1.353 110 M HN -0.012 nan 8.290 nan 0.000 0.410 111 S N 0.225 115.820 115.700 -0.174 0.000 2.359 111 S HA -0.213 4.259 4.470 0.003 0.000 0.224 111 S C 1.863 176.404 174.600 -0.099 0.000 1.035 111 S CA 1.664 59.779 58.200 -0.141 0.000 1.018 111 S CB -0.376 62.754 63.200 -0.117 0.000 0.876 111 S HN 0.611 nan 8.310 nan 0.000 0.448 112 Q N 0.606 120.357 119.800 -0.083 0.000 2.084 112 Q HA -0.046 4.295 4.340 0.003 0.000 0.202 112 Q C 2.474 178.427 176.000 -0.078 0.000 0.978 112 Q CA 1.538 57.301 55.803 -0.065 0.000 0.844 112 Q CB -0.234 28.473 28.738 -0.051 0.000 0.898 112 Q HN 0.412 nan 8.270 nan 0.000 0.426 113 S N 1.056 116.698 115.700 -0.097 0.000 2.368 113 S HA -0.144 4.328 4.470 0.003 0.000 0.225 113 S C 1.800 176.334 174.600 -0.110 0.000 1.030 113 S CA 0.925 59.058 58.200 -0.112 0.000 0.999 113 S CB -0.261 62.864 63.200 -0.125 0.000 0.844 113 S HN 0.232 nan 8.310 nan 0.000 0.459 114 L N 1.845 123.008 121.223 -0.099 0.000 2.083 114 L HA -0.048 4.293 4.340 0.003 0.000 0.209 114 L C 2.312 179.154 176.870 -0.046 0.000 1.083 114 L CA 1.788 56.593 54.840 -0.057 0.000 0.752 114 L CB -0.990 41.037 42.059 -0.052 0.000 0.899 114 L HN 0.154 nan 8.230 nan 0.000 0.433 115 Q N -0.311 119.458 119.800 -0.053 0.000 2.050 115 Q HA -0.108 4.234 4.340 0.003 0.000 0.202 115 Q C 2.203 178.169 176.000 -0.056 0.000 0.980 115 Q CA 2.186 57.960 55.803 -0.048 0.000 0.840 115 Q CB -0.466 28.250 28.738 -0.035 0.000 0.898 115 Q HN 0.587 nan 8.270 nan 0.000 0.424 116 A N -0.071 122.711 122.820 -0.063 0.000 1.902 116 A HA -0.139 4.183 4.320 0.003 0.000 0.217 116 A C 2.023 179.573 177.584 -0.056 0.000 1.181 116 A CA 1.482 53.480 52.037 -0.065 0.000 0.623 116 A CB -0.857 18.085 19.000 -0.096 0.000 0.818 116 A HN 0.460 nan 8.150 nan 0.000 0.443 117 L N -0.724 120.451 121.223 -0.081 0.000 2.093 117 L HA -0.091 4.251 4.340 0.003 0.000 0.208 117 L C 2.472 179.434 176.870 0.154 0.000 1.085 117 L CA 1.896 56.721 54.840 -0.024 0.000 0.755 117 L CB -0.364 41.607 42.059 -0.147 0.000 0.904 117 L HN 0.424 nan 8.230 nan 0.000 0.435 118 M N -1.752 117.829 119.600 -0.033 0.000 2.156 118 M HA -0.160 4.322 4.480 0.003 0.000 0.264 118 M C 2.069 178.301 176.300 -0.113 0.000 1.067 118 M CA 1.950 57.051 55.300 -0.332 0.000 1.131 118 M CB -0.581 31.583 32.600 -0.727 0.000 1.368 118 M HN 0.207 nan 8.290 nan 0.000 0.416 119 T N -1.117 113.414 114.554 -0.039 0.000 2.746 119 T HA -0.216 4.135 4.350 0.003 0.000 0.267 119 T C 1.621 176.372 174.700 0.085 0.000 1.039 119 T CA 1.768 63.879 62.100 0.019 0.000 1.142 119 T CB -0.435 68.439 68.868 0.009 0.000 0.866 119 T HN 0.464 nan 8.240 nan 0.000 0.444 120 H N -0.283 118.782 119.070 -0.009 0.000 2.321 120 H HA -0.051 4.507 4.556 0.003 0.000 0.300 120 H C 1.838 177.106 175.328 -0.100 0.000 1.087 120 H CA 1.609 57.611 56.048 -0.077 0.000 1.319 120 H CB -0.336 29.344 29.762 -0.136 0.000 1.379 120 H HN 0.423 nan 8.280 nan 0.000 0.501 121 Y N -0.337 120.098 120.300 0.225 0.000 2.314 121 Y HA 0.001 4.552 4.550 0.003 0.000 0.293 121 Y C 2.666 178.682 175.900 0.193 0.000 1.129 121 Y CA 0.952 59.192 58.100 0.234 0.000 1.201 121 Y CB -0.311 38.449 38.460 0.501 0.000 0.999 121 Y HN 0.402 nan 8.280 nan 0.000 0.541 122 A N 0.100 123.119 122.820 0.332 0.000 1.929 122 A HA -0.136 4.185 4.320 0.003 0.000 0.216 122 A C 2.202 179.829 177.584 0.072 0.000 1.176 122 A CA 1.221 53.400 52.037 0.236 0.000 0.628 122 A CB -0.366 18.774 19.000 0.233 0.000 0.816 122 A HN 0.362 nan 8.150 nan 0.000 0.444 123 R N -0.753 119.748 120.500 0.003 0.000 2.115 123 R HA 0.001 4.343 4.340 0.003 0.000 0.226 123 R C 2.280 178.517 176.300 -0.105 0.000 1.100 123 R CA 1.093 57.161 56.100 -0.053 0.000 0.980 123 R CB -0.197 30.063 30.300 -0.067 0.000 0.875 123 R HN 0.460 nan 8.270 nan 0.000 0.445 124 R N -0.507 119.881 120.500 -0.187 0.000 2.115 124 R HA -0.040 4.302 4.340 0.003 0.000 0.230 124 R C 1.370 177.627 176.300 -0.072 0.000 1.111 124 R CA 1.044 57.033 56.100 -0.185 0.000 0.976 124 R CB -0.014 30.113 30.300 -0.289 0.000 0.870 124 R HN 0.450 nan 8.270 nan 0.000 0.445 125 G N 1.322 110.108 108.800 -0.022 0.000 2.176 125 G HA2 -0.273 3.689 3.960 0.003 0.000 0.253 125 G HA3 -0.273 3.689 3.960 0.003 0.000 0.253 125 G C 0.374 175.275 174.900 0.002 0.000 0.979 125 G CA 0.597 45.695 45.100 -0.004 0.000 0.641 125 G HN 0.544 nan 8.290 nan 0.000 0.530 126 D N -0.201 120.218 120.400 0.031 0.000 2.350 126 D HA 0.268 4.910 4.640 0.003 0.000 0.213 126 D C 0.960 177.249 176.300 -0.018 0.000 1.031 126 D CA 0.266 54.279 54.000 0.021 0.000 0.861 126 D CB 0.341 41.170 40.800 0.048 0.000 0.926 126 D HN 0.496 nan 8.370 nan 0.000 0.520 127 I N 0.616 121.185 120.570 -0.002 0.000 2.534 127 I HA 0.327 4.499 4.170 0.003 0.000 0.288 127 I C 0.877 176.827 176.117 -0.279 0.000 1.077 127 I CA -0.813 60.345 61.300 -0.237 0.000 1.051 127 I CB 2.575 40.338 38.000 -0.395 0.000 1.234 127 I HN -0.168 nan 8.210 nan 0.000 0.425 128 R N 4.450 124.701 120.500 -0.416 0.000 2.435 128 R HA 0.337 4.678 4.340 0.003 0.000 0.221 128 R C 0.579 176.606 176.300 -0.454 0.000 0.885 128 R CA -0.317 55.614 56.100 -0.283 0.000 1.018 128 R CB 0.711 30.933 30.300 -0.128 0.000 1.259 128 R HN 0.475 nan 8.270 nan 0.000 0.597 129 R N 1.115 121.218 120.500 -0.662 0.000 2.288 129 R HA 0.332 4.673 4.340 0.003 0.000 0.326 129 R C -1.677 174.192 176.300 -0.719 0.000 0.959 129 R CA -0.482 55.324 56.100 -0.489 0.000 0.834 129 R CB 0.700 30.817 30.300 -0.305 0.000 1.157 129 R HN -0.078 nan 8.270 nan 0.000 0.470 130 F N 3.777 123.659 119.950 -0.112 0.000 2.436 130 F HA 0.443 4.972 4.527 0.003 0.000 0.340 130 F C -0.152 175.757 175.800 0.182 0.000 1.113 130 F CA -0.784 57.212 58.000 -0.006 0.000 1.022 130 F CB 2.016 41.071 39.000 0.091 0.000 1.128 130 F HN 0.055 nan 8.300 nan 0.000 0.466 131 V N 4.754 124.829 119.914 0.268 0.000 2.680 131 V HA 0.508 4.630 4.120 0.003 0.000 0.309 131 V C -0.307 175.981 176.094 0.322 0.000 1.052 131 V CA -0.848 61.621 62.300 0.282 0.000 0.908 131 V CB 2.390 34.177 31.823 -0.059 0.000 1.001 131 V HN 0.571 nan 8.190 nan 0.000 0.431 132 I N 3.777 124.522 120.570 0.291 0.000 2.447 132 I HA 0.458 4.630 4.170 0.003 0.000 0.287 132 I C -0.496 175.756 176.117 0.225 0.000 1.023 132 I CA -0.604 60.774 61.300 0.130 0.000 1.083 132 I CB 1.935 39.815 38.000 -0.199 0.000 1.245 132 I HN 0.539 nan 8.210 nan 0.000 0.434 133 K N 6.134 126.639 120.400 0.175 0.000 2.235 133 K HA 0.693 5.014 4.320 0.003 0.000 0.266 133 K C -1.051 175.607 176.600 0.097 0.000 0.980 133 K CA -0.571 55.812 56.287 0.159 0.000 0.849 133 K CB 1.701 34.279 32.500 0.130 0.000 1.098 133 K HN 0.710 nan 8.250 nan 0.000 0.445 134 C N 0.203 119.577 119.300 0.123 0.000 2.985 134 C HA 0.483 4.944 4.460 0.003 0.000 0.332 134 C C -0.250 174.787 174.990 0.077 0.000 1.164 134 C CA -1.422 57.641 59.018 0.076 0.000 1.347 134 C CB 1.054 28.844 27.740 0.083 0.000 1.764 134 C HN 0.886 nan 8.230 nan 0.000 0.489 135 R N 1.870 122.387 120.500 0.028 0.000 2.566 135 R HA 0.109 4.451 4.340 0.003 0.000 0.273 135 R C 1.286 177.618 176.300 0.054 0.000 0.981 135 R CA 0.257 56.373 56.100 0.027 0.000 1.091 135 R CB 0.602 30.868 30.300 -0.058 0.000 0.924 135 R HN 0.757 nan 8.270 nan 0.000 0.411 136 V N 2.271 122.226 119.914 0.068 0.000 2.380 136 V HA -0.269 3.853 4.120 0.003 0.000 0.251 136 V C 1.102 177.233 176.094 0.063 0.000 1.063 136 V CA 2.400 64.743 62.300 0.071 0.000 1.055 136 V CB -0.551 31.308 31.823 0.060 0.000 0.657 136 V HN 0.858 nan 8.190 nan 0.000 0.455 137 D N -1.114 119.315 120.400 0.048 0.000 2.491 137 D HA 0.030 4.672 4.640 0.003 0.000 0.228 137 D C 0.427 176.728 176.300 0.002 0.000 1.183 137 D CA -0.192 53.827 54.000 0.031 0.000 0.827 137 D CB -0.642 40.180 40.800 0.036 0.000 0.989 137 D HN 0.306 nan 8.370 nan 0.000 0.494 138 N N 1.542 120.243 118.700 0.002 0.000 2.645 138 N HA 0.036 4.777 4.740 0.003 0.000 0.233 138 N C 0.640 176.166 175.510 0.026 0.000 1.058 138 N CA 0.020 53.061 53.050 -0.015 0.000 0.942 138 N CB 0.799 39.268 38.487 -0.030 0.000 1.210 138 N HN 0.176 nan 8.380 nan 0.000 0.512 139 Q N 1.958 121.775 119.800 0.028 0.000 2.061 139 Q HA -0.126 4.215 4.340 0.003 0.000 0.204 139 Q C 1.710 177.736 176.000 0.044 0.000 0.984 139 Q CA 2.172 57.999 55.803 0.040 0.000 0.846 139 Q CB -0.029 28.731 28.738 0.037 0.000 0.902 139 Q HN 0.743 nan 8.270 nan 0.000 0.421 140 A N 0.146 122.998 122.820 0.054 0.000 1.972 140 A HA -0.192 4.130 4.320 0.003 0.000 0.219 140 A C 2.155 179.775 177.584 0.060 0.000 1.169 140 A CA 1.721 53.796 52.037 0.062 0.000 0.635 140 A CB -0.577 18.485 19.000 0.103 0.000 0.810 140 A HN 0.295 nan 8.150 nan 0.000 0.446 141 S N -0.300 115.452 115.700 0.087 0.000 2.371 141 S HA -0.124 4.348 4.470 0.003 0.000 0.224 141 S C 1.996 176.617 174.600 0.035 0.000 1.029 141 S CA 1.064 59.346 58.200 0.135 0.000 0.978 141 S CB -0.520 62.770 63.200 0.151 0.000 0.833 141 S HN 0.667 nan 8.310 nan 0.000 0.466 142 N N 1.499 120.220 118.700 0.036 0.000 2.104 142 N HA -0.090 4.652 4.740 0.003 0.000 0.190 142 N C 1.928 177.383 175.510 -0.092 0.000 1.024 142 N CA 1.314 54.368 53.050 0.007 0.000 0.853 142 N CB -0.471 38.092 38.487 0.126 0.000 1.008 142 N HN 0.507 nan 8.380 nan 0.000 0.424 143 A N 0.983 123.779 122.820 -0.040 0.000 1.902 143 A HA -0.085 4.236 4.320 0.003 0.000 0.217 143 A C 2.569 180.082 177.584 -0.117 0.000 1.181 143 A CA 1.160 53.163 52.037 -0.056 0.000 0.623 143 A CB -0.763 18.223 19.000 -0.023 0.000 0.818 143 A HN 0.104 nan 8.150 nan 0.000 0.443 144 V N -0.131 119.702 119.914 -0.134 0.000 2.287 144 V HA -0.289 3.832 4.120 0.003 0.000 0.248 144 V C 3.082 179.012 176.094 -0.273 0.000 1.053 144 V CA 2.076 64.252 62.300 -0.208 0.000 1.027 144 V CB -1.263 30.389 31.823 -0.285 0.000 0.646 144 V HN 0.636 nan 8.190 nan 0.000 0.447 145 A N -0.190 122.392 122.820 -0.397 0.000 1.883 145 A HA -0.249 4.073 4.320 0.003 0.000 0.217 145 A C 2.378 179.773 177.584 -0.315 0.000 1.186 145 A CA 2.017 53.674 52.037 -0.632 0.000 0.624 145 A CB -0.527 17.690 19.000 -1.306 0.000 0.822 145 A HN 0.512 nan 8.150 nan 0.000 0.444 146 R N -1.155 119.175 120.500 -0.283 0.000 2.073 146 R HA -0.112 4.230 4.340 0.003 0.000 0.234 146 R C 2.530 178.783 176.300 -0.079 0.000 1.134 146 R CA 1.451 57.506 56.100 -0.075 0.000 0.952 146 R CB -0.380 29.909 30.300 -0.018 0.000 0.850 146 R HN 0.591 nan 8.270 nan 0.000 0.433 147 R N 0.955 121.379 120.500 -0.128 0.000 2.159 147 R HA -0.091 4.251 4.340 0.003 0.000 0.237 147 R C 0.811 176.886 176.300 -0.375 0.000 1.131 147 R CA 1.383 57.375 56.100 -0.180 0.000 0.982 147 R CB -0.023 30.195 30.300 -0.136 0.000 0.868 147 R HN 0.221 nan 8.270 nan 0.000 0.453 148 N N 0.271 118.826 118.700 -0.243 0.000 2.276 148 N HA -0.010 4.732 4.740 0.003 0.000 0.212 148 N C -0.736 174.718 175.510 -0.094 0.000 1.127 148 N CA 0.137 53.067 53.050 -0.200 0.000 0.834 148 N CB 0.409 38.950 38.487 0.090 0.000 1.014 148 N HN 0.289 nan 8.380 nan 0.000 0.491 149 H N -1.223 117.941 119.070 0.157 0.000 2.862 149 H HA -0.172 4.386 4.556 0.003 0.000 0.290 149 H C -0.379 175.008 175.328 0.098 0.000 1.211 149 H CA 0.518 56.627 56.048 0.100 0.000 1.140 149 H CB -2.426 27.351 29.762 0.025 0.000 1.341 149 H HN 0.200 nan 8.280 nan 0.000 0.392 150 F N 0.849 120.856 119.950 0.095 0.000 2.389 150 F HA 0.281 4.810 4.527 0.003 0.000 0.337 150 F C 1.352 177.298 175.800 0.244 0.000 1.112 150 F CA 0.301 58.392 58.000 0.152 0.000 1.192 150 F CB 1.103 40.157 39.000 0.091 0.000 1.185 150 F HN -0.139 nan 8.300 nan 0.000 0.552 151 T N 4.643 119.432 114.554 0.392 0.000 2.795 151 T HA 0.326 4.678 4.350 0.003 0.000 0.282 151 T C -0.691 174.214 174.700 0.341 0.000 0.980 151 T CA -0.528 61.763 62.100 0.319 0.000 1.012 151 T CB 1.007 69.976 68.868 0.169 0.000 0.936 151 T HN 0.342 nan 8.240 nan 0.000 0.457 152 L N 3.676 125.029 121.223 0.215 0.000 2.418 152 L HA 0.241 4.582 4.340 0.003 0.000 0.274 152 L C 0.998 177.835 176.870 -0.056 0.000 1.135 152 L CA 0.673 55.429 54.840 -0.141 0.000 0.870 152 L CB 0.068 42.008 42.059 -0.197 0.000 1.154 152 L HN 0.719 nan 8.230 nan 0.000 0.462 153 E N 3.437 123.597 120.200 -0.068 0.000 2.389 153 E HA 0.359 4.710 4.350 0.003 0.000 0.199 153 E C 0.479 177.061 176.600 -0.029 0.000 0.978 153 E CA 0.358 56.751 56.400 -0.011 0.000 0.912 153 E CB 0.570 30.288 29.700 0.030 0.000 0.907 153 E HN 0.871 nan 8.360 nan 0.000 0.494 154 G N -0.120 108.639 108.800 -0.068 0.000 2.328 154 G HA2 0.222 4.184 3.960 0.003 0.000 0.295 154 G HA3 0.222 4.184 3.960 0.003 0.000 0.295 154 G C -1.973 172.889 174.900 -0.063 0.000 1.413 154 G CA -0.664 44.407 45.100 -0.047 0.000 0.817 154 G HN 0.067 nan 8.290 nan 0.000 0.546 155 C N 1.073 120.352 119.300 -0.035 0.000 2.364 155 C HA 0.791 5.252 4.460 0.003 0.000 0.324 155 C C 0.189 175.177 174.990 -0.003 0.000 1.234 155 C CA -0.662 58.340 59.018 -0.025 0.000 1.417 155 C CB -0.350 27.378 27.740 -0.020 0.000 2.101 155 C HN 0.648 nan 8.230 nan 0.000 0.466 156 M N 5.810 125.416 119.600 0.009 0.000 2.077 156 M HA 0.276 4.758 4.480 0.003 0.000 0.348 156 M C 0.142 176.457 176.300 0.024 0.000 1.252 156 M CA 0.083 55.393 55.300 0.017 0.000 1.096 156 M CB 0.728 33.343 32.600 0.025 0.000 1.568 156 M HN 0.611 nan 8.290 nan 0.000 0.456 157 K N 3.612 124.021 120.400 0.015 0.000 2.472 157 K HA -0.028 4.293 4.320 0.003 0.000 0.280 157 K C -0.029 176.585 176.600 0.023 0.000 1.028 157 K CA 0.592 56.888 56.287 0.016 0.000 1.045 157 K CB 0.361 32.862 32.500 0.002 0.000 0.902 157 K HN 0.685 nan 8.250 nan 0.000 0.478 158 Q N 1.209 121.038 119.800 0.048 0.000 2.411 158 Q HA -0.286 4.055 4.340 0.003 0.000 0.305 158 Q C 0.401 176.467 176.000 0.110 0.000 1.273 158 Q CA 0.539 56.397 55.803 0.092 0.000 0.895 158 Q CB -1.358 27.404 28.738 0.039 0.000 1.198 158 Q HN 0.765 nan 8.270 nan 0.000 0.470 159 A N 0.300 123.186 122.820 0.111 0.000 2.072 159 A HA -0.006 4.316 4.320 0.003 0.000 0.216 159 A C 0.769 178.456 177.584 0.172 0.000 1.156 159 A CA 0.883 52.982 52.037 0.103 0.000 0.701 159 A CB 0.354 19.394 19.000 0.067 0.000 0.816 159 A HN 0.426 nan 8.150 nan 0.000 0.458 160 E N -0.865 119.472 120.200 0.229 0.000 2.224 160 E HA 0.380 4.732 4.350 0.003 0.000 0.265 160 E C -1.739 175.043 176.600 0.303 0.000 0.878 160 E CA -0.903 55.642 56.400 0.242 0.000 0.759 160 E CB 1.005 30.788 29.700 0.138 0.000 1.164 160 E HN 0.286 nan 8.360 nan 0.000 0.414 161 Y N 6.011 126.421 120.300 0.184 0.000 2.436 161 Y HA 0.347 4.899 4.550 0.003 0.000 0.336 161 Y C -1.209 174.687 175.900 -0.007 0.000 1.049 161 Y CA -0.058 58.042 58.100 -0.001 0.000 1.294 161 Y CB 0.433 38.907 38.460 0.023 0.000 1.179 161 Y HN 0.434 nan 8.280 nan 0.000 0.520 162 L N 7.250 128.088 121.223 -0.640 0.000 2.516 162 L HA 0.270 4.611 4.340 0.003 0.000 0.267 162 L C -1.080 175.467 176.870 -0.539 0.000 0.957 162 L CA -0.649 53.900 54.840 -0.486 0.000 0.860 162 L CB 1.420 43.227 42.059 -0.420 0.000 1.265 162 L HN 0.879 nan 8.230 nan 0.000 0.403 163 N N 3.833 122.251 118.700 -0.470 0.000 2.667 163 N HA -0.196 4.546 4.740 0.003 0.000 0.263 163 N C 1.016 176.322 175.510 -0.341 0.000 1.038 163 N CA 1.354 54.218 53.050 -0.309 0.000 0.749 163 N CB -0.809 37.548 38.487 -0.216 0.000 0.892 163 N HN 1.114 nan 8.380 nan 0.000 0.546 164 G N -1.093 107.432 108.800 -0.459 0.000 2.175 164 G HA2 -0.328 3.634 3.960 0.003 0.000 0.265 164 G HA3 -0.328 3.634 3.960 0.003 0.000 0.265 164 G C -0.113 174.562 174.900 -0.375 0.000 0.979 164 G CA 0.979 45.913 45.100 -0.277 0.000 0.663 164 G HN 0.662 nan 8.290 nan 0.000 0.533 165 D N -1.701 118.340 120.400 -0.598 0.000 2.592 165 D HA 0.616 5.258 4.640 0.003 0.000 0.263 165 D C -1.000 174.828 176.300 -0.787 0.000 1.132 165 D CA -0.529 53.133 54.000 -0.565 0.000 0.996 165 D CB 1.192 41.727 40.800 -0.441 0.000 1.442 165 D HN -0.047 nan 8.370 nan 0.000 0.486 166 Y N 0.640 120.775 120.300 -0.276 0.000 2.352 166 Y HA 0.349 4.901 4.550 0.003 0.000 0.339 166 Y C 0.385 176.079 175.900 -0.343 0.000 0.992 166 Y CA -0.381 57.631 58.100 -0.146 0.000 1.100 166 Y CB 1.311 39.750 38.460 -0.035 0.000 1.192 166 Y HN 0.134 nan 8.280 nan 0.000 0.458 167 H N 1.562 120.680 119.070 0.080 0.000 2.569 167 H HA 0.262 4.819 4.556 0.003 0.000 0.357 167 H C -1.002 174.358 175.328 0.053 0.000 1.153 167 H CA -1.008 55.059 56.048 0.030 0.000 1.193 167 H CB 1.884 31.631 29.762 -0.026 0.000 1.602 167 H HN 0.596 nan 8.280 nan 0.000 0.523 168 D N 1.551 122.026 120.400 0.126 0.000 2.382 168 D HA 0.170 4.811 4.640 0.003 0.000 0.245 168 D C -0.178 176.176 176.300 0.091 0.000 1.120 168 D CA -0.052 53.999 54.000 0.085 0.000 0.890 168 D CB 1.558 42.390 40.800 0.054 0.000 1.201 168 D HN 0.078 nan 8.370 nan 0.000 0.433 169 V N 3.299 123.253 119.914 0.067 0.000 2.531 169 V HA 0.211 4.333 4.120 0.003 0.000 0.301 169 V C 0.049 176.162 176.094 0.033 0.000 1.034 169 V CA -1.013 61.323 62.300 0.060 0.000 0.865 169 V CB 1.794 33.657 31.823 0.066 0.000 0.995 169 V HN 0.388 nan 8.190 nan 0.000 0.424 170 N N 3.982 122.700 118.700 0.029 0.000 2.529 170 N HA 0.427 5.168 4.740 0.003 0.000 0.278 170 N C -0.495 174.989 175.510 -0.044 0.000 1.146 170 N CA -0.159 52.854 53.050 -0.061 0.000 0.980 170 N CB 1.560 39.971 38.487 -0.125 0.000 1.124 170 N HN 0.733 nan 8.380 nan 0.000 0.458 171 M N 3.057 122.590 119.600 -0.112 0.000 2.114 171 M HA 0.335 4.817 4.480 0.003 0.000 0.332 171 M C -1.667 174.602 176.300 -0.052 0.000 1.014 171 M CA -0.595 54.709 55.300 0.007 0.000 0.956 171 M CB 0.536 33.172 32.600 0.059 0.000 1.551 171 M HN 0.413 nan 8.290 nan 0.000 0.427 172 Y N 2.903 123.301 120.300 0.163 0.000 2.528 172 Y HA 0.881 5.433 4.550 0.003 0.000 0.335 172 Y C -0.062 176.063 175.900 0.374 0.000 1.093 172 Y CA -0.599 57.648 58.100 0.246 0.000 1.134 172 Y CB 2.181 40.791 38.460 0.250 0.000 1.253 172 Y HN 0.767 nan 8.280 nan 0.000 0.478 173 A N 2.176 125.340 122.820 0.574 0.000 2.606 173 A HA 0.878 5.200 4.320 0.003 0.000 0.293 173 A C -1.602 176.053 177.584 0.119 0.000 1.082 173 A CA -0.894 51.374 52.037 0.384 0.000 0.685 173 A CB 2.217 21.322 19.000 0.175 0.000 1.284 173 A HN 0.779 nan 8.150 nan 0.000 0.408 174 R N 0.860 121.278 120.500 -0.136 0.000 2.548 174 R HA 0.689 5.030 4.340 0.003 0.000 0.280 174 R C -2.115 174.146 176.300 -0.064 0.000 1.061 174 R CA -0.503 55.431 56.100 -0.277 0.000 0.915 174 R CB 1.279 31.053 30.300 -0.877 0.000 1.210 174 R HN 0.670 nan 8.270 nan 0.000 0.442 175 I N 5.841 126.396 120.570 -0.024 0.000 2.378 175 I HA 0.413 4.585 4.170 0.003 0.000 0.291 175 I C -0.460 175.688 176.117 0.052 0.000 0.992 175 I CA -0.712 60.595 61.300 0.012 0.000 1.154 175 I CB 1.791 39.781 38.000 -0.017 0.000 1.315 175 I HN 0.477 nan 8.210 nan 0.000 0.448 176 I N 5.493 126.142 120.570 0.132 0.000 2.468 176 I HA 0.341 4.513 4.170 0.003 0.000 0.285 176 I C -1.179 175.002 176.117 0.106 0.000 1.039 176 I CA -0.602 60.777 61.300 0.131 0.000 1.074 176 I CB 1.671 39.792 38.000 0.203 0.000 1.228 176 I HN 0.414 nan 8.210 nan 0.000 0.436 177 D N 5.732 126.163 120.400 0.051 0.000 2.391 177 D HA 0.575 5.216 4.640 0.003 0.000 0.245 177 D C -0.214 176.102 176.300 0.027 0.000 1.069 177 D CA -0.146 53.874 54.000 0.032 0.000 0.831 177 D CB 2.717 43.524 40.800 0.010 0.000 1.204 177 D HN 0.568 nan 8.370 nan 0.000 0.503 178 A N 0.000 122.835 122.820 0.025 0.000 2.254 178 A HA 0.000 4.322 4.320 0.003 0.000 0.244 178 A CA 0.000 52.045 52.037 0.014 0.000 0.836 178 A CB 0.000 19.006 19.000 0.011 0.000 0.831 178 A HN 0.000 nan 8.150 nan 0.000 0.486