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 3cmp_1_A DATA FIRST_RESID 5 DATA SEQUENCE SDLIPAPPLS KVPLQQNFQD NQFQGKWYVV GLAGNAILRE DKDPQKMYAT DATA SEQUENCE IYELKEDKSY NVTSVLFRKK KcDYWIRTFV PGSQPGEFTL GNIKSYPGLT DATA SEQUENCE SYLVRVVSTN YNQHAMVFFK AVSQNREYFK ITLYGRTKEL TSELKENFIR DATA SEQUENCE FSKSLGLPEN HIVFPVPIDQ cIDG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.609 174.600 0.015 0.000 1.055 5 S CA 0.000 58.216 58.200 0.027 0.000 1.107 5 S CB 0.000 63.224 63.200 0.040 0.000 0.593 6 D N 3.655 124.068 120.400 0.022 0.000 2.256 6 D HA 0.603 5.243 4.640 -0.000 0.000 0.240 6 D C -0.374 175.939 176.300 0.023 0.000 1.062 6 D CA -0.079 53.929 54.000 0.014 0.000 0.832 6 D CB 1.339 42.148 40.800 0.017 0.000 1.135 6 D HN 0.510 nan 8.370 nan 0.000 0.484 7 L N 1.958 123.180 121.223 -0.001 0.000 2.362 7 L HA 0.519 4.859 4.340 -0.000 0.000 0.271 7 L C 0.258 177.127 176.870 -0.001 0.000 1.002 7 L CA -1.104 53.737 54.840 0.002 0.000 0.818 7 L CB 1.948 43.981 42.059 -0.043 0.000 1.298 7 L HN 0.182 nan 8.230 nan 0.000 0.420 8 I N 3.223 123.790 120.570 -0.004 0.000 2.648 8 I HA 0.063 4.233 4.170 -0.000 0.000 0.284 8 I C -1.889 174.289 176.117 0.101 0.000 1.153 8 I CA -1.319 59.991 61.300 0.016 0.000 1.426 8 I CB 0.596 38.577 38.000 -0.032 0.000 1.381 8 I HN 0.283 nan 8.210 nan 0.000 0.571 9 P HA 0.089 nan 4.420 nan 0.000 0.271 9 P C -0.682 176.565 177.300 -0.089 0.000 1.216 9 P CA -0.352 62.739 63.100 -0.014 0.000 0.776 9 P CB 0.576 32.240 31.700 -0.060 0.000 0.881 10 A N 5.092 127.829 122.820 -0.139 0.000 2.511 10 A HA 0.335 4.655 4.320 -0.000 0.000 0.242 10 A C -1.775 175.529 177.584 -0.466 0.000 1.069 10 A CA -0.744 51.022 52.037 -0.452 0.000 0.763 10 A CB -1.172 17.741 19.000 -0.146 0.000 1.001 10 A HN 0.439 nan 8.150 nan 0.000 0.498 11 P HA 0.296 nan 4.420 nan 0.000 0.274 11 P C -2.696 174.433 177.300 -0.285 0.000 1.237 11 P CA -1.341 61.508 63.100 -0.419 0.000 0.793 11 P CB -0.161 31.253 31.700 -0.476 0.000 0.977 12 P HA 0.079 nan 4.420 nan 0.000 0.268 12 P C 0.978 178.148 177.300 -0.216 0.000 1.205 12 P CA -0.252 62.743 63.100 -0.175 0.000 0.771 12 P CB 0.558 32.175 31.700 -0.138 0.000 0.858 13 L N 2.752 123.863 121.223 -0.186 0.000 2.189 13 L HA -0.227 4.113 4.340 -0.000 0.000 0.214 13 L C 2.648 179.394 176.870 -0.205 0.000 1.097 13 L CA 2.342 57.049 54.840 -0.222 0.000 0.764 13 L CB -1.596 40.378 42.059 -0.141 0.000 0.900 13 L HN 0.484 nan 8.230 nan 0.000 0.436 14 S N -1.064 114.545 115.700 -0.153 0.000 2.400 14 S HA -0.250 4.220 4.470 -0.000 0.000 0.232 14 S C 1.865 176.389 174.600 -0.127 0.000 1.025 14 S CA 1.122 59.249 58.200 -0.121 0.000 0.993 14 S CB -0.468 62.675 63.200 -0.095 0.000 0.808 14 S HN 0.474 nan 8.310 nan 0.000 0.478 15 K N 0.705 121.006 120.400 -0.166 0.000 2.487 15 K HA 0.215 4.535 4.320 -0.000 0.000 0.192 15 K C -0.576 175.939 176.600 -0.142 0.000 1.027 15 K CA 0.108 56.302 56.287 -0.154 0.000 1.054 15 K CB 0.261 32.642 32.500 -0.199 0.000 0.824 15 K HN 0.245 nan 8.250 nan 0.000 0.510 16 V N 3.592 123.378 119.914 -0.214 0.000 2.313 16 V HA 0.189 4.309 4.120 -0.000 0.000 0.278 16 V C -2.249 173.773 176.094 -0.120 0.000 1.017 16 V CA -2.086 60.100 62.300 -0.190 0.000 0.823 16 V CB 0.867 32.293 31.823 -0.662 0.000 1.010 16 V HN 0.025 nan 8.190 nan 0.000 0.443 17 P HA 0.302 nan 4.420 nan 0.000 0.274 17 P C -0.890 176.342 177.300 -0.113 0.000 1.260 17 P CA -0.453 62.600 63.100 -0.079 0.000 0.793 17 P CB 0.691 32.345 31.700 -0.077 0.000 1.048 18 L N 0.500 121.663 121.223 -0.100 0.000 2.385 18 L HA 0.413 4.753 4.340 -0.000 0.000 0.273 18 L C -0.628 176.195 176.870 -0.077 0.000 0.990 18 L CA -0.950 53.824 54.840 -0.110 0.000 0.821 18 L CB 1.745 43.740 42.059 -0.105 0.000 1.279 18 L HN 0.149 nan 8.230 nan 0.000 0.412 19 Q N 3.502 123.252 119.800 -0.083 0.000 2.255 19 Q HA 0.135 4.475 4.340 -0.000 0.000 0.280 19 Q C -0.793 175.247 176.000 0.066 0.000 1.068 19 Q CA 0.513 56.314 55.803 -0.004 0.000 0.911 19 Q CB 0.468 29.219 28.738 0.021 0.000 1.157 19 Q HN 0.538 nan 8.270 nan 0.000 0.380 20 Q N 2.779 122.622 119.800 0.072 0.000 2.352 20 Q HA 0.151 4.491 4.340 -0.000 0.000 0.260 20 Q C 0.221 176.308 176.000 0.145 0.000 0.976 20 Q CA 1.046 56.899 55.803 0.084 0.000 0.881 20 Q CB 0.049 28.823 28.738 0.059 0.000 1.235 20 Q HN 0.973 nan 8.270 nan 0.000 0.419 21 N N 1.838 120.615 118.700 0.129 0.000 2.667 21 N HA -0.246 4.494 4.740 -0.000 0.000 0.263 21 N C -0.393 175.247 175.510 0.217 0.000 1.038 21 N CA 0.835 53.966 53.050 0.136 0.000 0.749 21 N CB -2.238 36.306 38.487 0.094 0.000 0.892 21 N HN 0.515 nan 8.380 nan 0.000 0.546 22 F N 0.834 120.849 119.950 0.108 0.000 2.541 22 F HA 0.307 4.834 4.527 0.000 0.000 0.378 22 F C 0.664 176.576 175.800 0.187 0.000 1.068 22 F CA -0.212 57.901 58.000 0.187 0.000 1.199 22 F CB 0.899 39.962 39.000 0.105 0.000 1.091 22 F HN 0.521 nan 8.300 nan 0.000 0.555 23 Q N 6.358 125.900 119.800 -0.430 0.000 2.503 23 Q HA 0.058 4.398 4.340 -0.000 0.000 0.227 23 Q C 0.806 176.419 176.000 -0.645 0.000 1.109 23 Q CA -0.274 55.235 55.803 -0.491 0.000 0.922 23 Q CB 0.713 29.092 28.738 -0.598 0.000 1.249 23 Q HN 0.795 nan 8.270 nan 0.000 0.530 24 D N 2.221 122.368 120.400 -0.422 0.000 2.149 24 D HA -0.249 4.391 4.640 -0.000 0.000 0.198 24 D C 1.080 177.473 176.300 0.155 0.000 0.990 24 D CA 1.498 55.493 54.000 -0.009 0.000 0.839 24 D CB -0.134 40.828 40.800 0.269 0.000 0.948 24 D HN 0.417 nan 8.370 nan 0.000 0.460 25 N N 0.964 119.674 118.700 0.018 0.000 2.166 25 N HA -0.230 4.510 4.740 -0.000 0.000 0.186 25 N C 1.635 177.173 175.510 0.047 0.000 1.019 25 N CA 1.222 54.297 53.050 0.042 0.000 0.856 25 N CB -0.760 37.715 38.487 -0.021 0.000 0.993 25 N HN 0.392 nan 8.380 nan 0.000 0.426 26 Q N -1.092 118.671 119.800 -0.063 0.000 2.378 26 Q HA 0.061 4.401 4.340 -0.000 0.000 0.205 26 Q C 0.946 177.106 176.000 0.267 0.000 0.954 26 Q CA 0.411 56.174 55.803 -0.068 0.000 0.901 26 Q CB -0.130 28.299 28.738 -0.515 0.000 0.981 26 Q HN 0.401 nan 8.270 nan 0.000 0.483 27 F N 1.489 121.595 119.950 0.261 0.000 2.811 27 F HA 0.046 4.573 4.527 -0.000 0.000 0.301 27 F C 0.755 176.771 175.800 0.360 0.000 1.151 27 F CA -0.064 58.203 58.000 0.445 0.000 1.412 27 F CB 0.459 39.726 39.000 0.444 0.000 1.113 27 F HN -0.044 nan 8.300 nan 0.000 0.579 28 Q N 0.605 120.613 119.800 0.347 0.000 2.432 28 Q HA 0.407 4.747 4.340 -0.000 0.000 0.264 28 Q C 0.547 176.549 176.000 0.002 0.000 1.035 28 Q CA 0.789 56.746 55.803 0.257 0.000 0.908 28 Q CB 0.576 29.442 28.738 0.213 0.000 1.280 28 Q HN 0.441 nan 8.270 nan 0.000 0.455 29 G N 0.909 109.703 108.800 -0.010 0.000 2.422 29 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.607 29 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.607 29 G C -1.363 173.380 174.900 -0.262 0.000 1.270 29 G CA -0.844 44.149 45.100 -0.178 0.000 0.992 29 G HN 0.523 nan 8.290 nan 0.000 0.499 30 K N -0.405 119.781 120.400 -0.357 0.000 2.276 30 K HA 0.472 4.792 4.320 -0.000 0.000 0.283 30 K C -0.945 175.286 176.600 -0.615 0.000 1.044 30 K CA -0.428 55.632 56.287 -0.379 0.000 0.944 30 K CB 0.499 32.779 32.500 -0.367 0.000 1.012 30 K HN 0.424 nan 8.250 nan 0.000 0.472 31 W N 3.169 124.206 121.300 -0.439 0.000 2.736 31 W HA 0.307 4.967 4.660 -0.000 0.000 0.335 31 W C -0.901 175.374 176.519 -0.407 0.000 1.059 31 W CA -0.711 56.363 57.345 -0.451 0.000 1.226 31 W CB 1.011 30.039 29.460 -0.720 0.000 1.416 31 W HN 0.430 nan 8.180 nan 0.000 0.505 32 Y N 1.430 121.846 120.300 0.193 0.000 2.323 32 Y HA 0.379 4.929 4.550 -0.000 0.000 0.331 32 Y C 0.416 176.405 175.900 0.149 0.000 1.092 32 Y CA -1.000 57.168 58.100 0.113 0.000 1.150 32 Y CB 0.881 39.384 38.460 0.071 0.000 1.200 32 Y HN -0.021 nan 8.280 nan 0.000 0.472 33 V N 5.451 125.430 119.914 0.109 0.000 2.326 33 V HA -0.026 4.094 4.120 -0.000 0.000 0.249 33 V C 0.855 176.924 176.094 -0.043 0.000 1.114 33 V CA 0.085 62.341 62.300 -0.074 0.000 1.028 33 V CB 0.185 31.621 31.823 -0.645 0.000 1.170 33 V HN 0.860 nan 8.190 nan 0.000 0.494 34 V N 3.716 123.647 119.914 0.029 0.000 3.052 34 V HA 0.439 4.559 4.120 -0.000 0.000 0.254 34 V C 0.895 177.000 176.094 0.018 0.000 1.100 34 V CA 1.426 63.762 62.300 0.060 0.000 1.112 34 V CB 0.145 32.034 31.823 0.110 0.000 0.738 34 V HN 0.725 nan 8.190 nan 0.000 0.469 35 G N 0.002 108.649 108.800 -0.256 0.000 2.682 35 G HA2 0.642 4.602 3.960 -0.000 0.000 0.300 35 G HA3 0.642 4.602 3.960 -0.000 0.000 0.300 35 G C -1.867 172.750 174.900 -0.471 0.000 1.391 35 G CA -0.589 44.156 45.100 -0.592 0.000 0.990 35 G HN 0.231 nan 8.290 nan 0.000 0.501 36 L N 1.143 122.249 121.223 -0.194 0.000 2.438 36 L HA 0.775 5.115 4.340 -0.000 0.000 0.270 36 L C -0.314 176.642 176.870 0.143 0.000 0.972 36 L CA -0.878 53.980 54.840 0.030 0.000 0.831 36 L CB 2.142 44.209 42.059 0.014 0.000 1.273 36 L HN 0.772 nan 8.230 nan 0.000 0.405 37 A N 2.791 125.738 122.820 0.211 0.000 2.427 37 A HA 0.966 5.286 4.320 -0.000 0.000 0.298 37 A C -0.564 176.983 177.584 -0.061 0.000 1.036 37 A CA -0.034 52.030 52.037 0.045 0.000 0.701 37 A CB 1.953 20.898 19.000 -0.091 0.000 1.250 37 A HN 0.810 nan 8.150 nan 0.000 0.412 38 G N 0.712 109.424 108.800 -0.147 0.000 2.466 38 G HA2 0.425 4.385 3.960 -0.000 0.000 0.291 38 G HA3 0.425 4.385 3.960 -0.000 0.000 0.291 38 G C -0.041 174.682 174.900 -0.295 0.000 1.460 38 G CA 0.047 44.903 45.100 -0.406 0.000 0.791 38 G HN 1.033 nan 8.290 nan 0.000 0.505 39 N N -0.836 117.533 118.700 -0.551 0.000 2.457 39 N HA 0.156 4.896 4.740 -0.000 0.000 0.180 39 N C 1.411 176.981 175.510 0.100 0.000 1.050 39 N CA 1.388 54.298 53.050 -0.233 0.000 0.906 39 N CB 0.238 38.627 38.487 -0.163 0.000 0.968 39 N HN 0.792 nan 8.380 nan 0.000 0.445 40 A N -0.034 122.833 122.820 0.078 0.000 2.465 40 A HA 0.373 4.693 4.320 -0.000 0.000 0.255 40 A C 0.004 177.590 177.584 0.002 0.000 1.274 40 A CA -0.403 51.690 52.037 0.094 0.000 0.920 40 A CB 0.124 19.147 19.000 0.038 0.000 1.033 40 A HN 0.136 nan 8.150 nan 0.000 0.516 41 I N 1.392 121.972 120.570 0.016 0.000 2.354 41 I HA 0.434 4.604 4.170 -0.000 0.000 0.292 41 I C -0.674 175.342 176.117 -0.170 0.000 0.989 41 I CA -0.550 60.719 61.300 -0.053 0.000 1.188 41 I CB 1.254 39.232 38.000 -0.036 0.000 1.342 41 I HN -0.019 nan 8.210 nan 0.000 0.457 42 L N 5.564 126.678 121.223 -0.181 0.000 2.381 42 L HA 0.470 4.809 4.340 -0.000 0.000 0.268 42 L C 0.186 176.976 176.870 -0.134 0.000 0.997 42 L CA -0.718 53.972 54.840 -0.250 0.000 0.818 42 L CB 2.294 44.227 42.059 -0.210 0.000 1.310 42 L HN 0.607 nan 8.230 nan 0.000 0.416 43 R N 1.870 122.299 120.500 -0.119 0.000 2.347 43 R HA 0.424 4.764 4.340 -0.000 0.000 0.304 43 R C -0.235 176.042 176.300 -0.038 0.000 1.072 43 R CA 0.098 56.170 56.100 -0.046 0.000 0.980 43 R CB 0.702 30.991 30.300 -0.018 0.000 0.986 43 R HN 0.807 nan 8.270 nan 0.000 0.448 44 E N 2.436 122.626 120.200 -0.017 0.000 2.331 44 E HA 0.210 4.560 4.350 -0.000 0.000 0.243 44 E C 0.279 176.880 176.600 0.001 0.000 0.925 44 E CA 0.108 56.499 56.400 -0.015 0.000 0.760 44 E CB 0.834 30.521 29.700 -0.022 0.000 1.254 44 E HN 0.836 nan 8.360 nan 0.000 0.419 45 D N 1.059 121.461 120.400 0.003 0.000 2.219 45 D HA -0.059 4.581 4.640 -0.000 0.000 0.205 45 D C 2.092 178.397 176.300 0.009 0.000 0.970 45 D CA 2.064 56.071 54.000 0.011 0.000 0.851 45 D CB -0.479 40.327 40.800 0.011 0.000 0.943 45 D HN 0.689 nan 8.370 nan 0.000 0.488 46 K N -0.116 120.285 120.400 0.002 0.000 2.031 46 K HA -0.007 4.313 4.320 -0.000 0.000 0.205 46 K C 1.282 177.882 176.600 0.001 0.000 1.049 46 K CA 1.410 57.697 56.287 -0.000 0.000 0.939 46 K CB -0.035 32.461 32.500 -0.006 0.000 0.717 46 K HN 0.517 nan 8.250 nan 0.000 0.438 47 D N 0.565 120.964 120.400 -0.002 0.000 2.443 47 D HA 0.260 4.900 4.640 -0.000 0.000 0.281 47 D C -2.899 173.405 176.300 0.007 0.000 1.210 47 D CA -1.661 52.338 54.000 -0.001 0.000 0.875 47 D CB 1.021 41.812 40.800 -0.015 0.000 1.125 47 D HN 0.076 nan 8.370 nan 0.000 0.503 48 P HA 0.056 nan 4.420 nan 0.000 0.268 48 P C -0.272 177.055 177.300 0.046 0.000 1.205 48 P CA -0.197 62.924 63.100 0.036 0.000 0.771 48 P CB 0.602 32.331 31.700 0.048 0.000 0.858 49 Q N 2.605 122.437 119.800 0.054 0.000 2.286 49 Q HA -0.011 4.329 4.340 -0.000 0.000 0.290 49 Q C -0.431 175.633 176.000 0.106 0.000 1.049 49 Q CA 0.963 56.811 55.803 0.074 0.000 0.923 49 Q CB 0.161 28.950 28.738 0.085 0.000 1.183 49 Q HN 0.215 nan 8.270 nan 0.000 0.383 50 K N 3.730 124.204 120.400 0.124 0.000 2.174 50 K HA 0.232 4.552 4.320 -0.000 0.000 0.275 50 K C -0.028 176.704 176.600 0.220 0.000 1.015 50 K CA -0.536 55.847 56.287 0.161 0.000 0.933 50 K CB 0.993 33.603 32.500 0.183 0.000 1.025 50 K HN 0.703 nan 8.250 nan 0.000 0.463 51 M N 3.919 123.631 119.600 0.187 0.000 2.249 51 M HA 0.056 4.536 4.480 -0.000 0.000 0.340 51 M C -1.060 175.408 176.300 0.279 0.000 1.166 51 M CA 0.375 55.781 55.300 0.176 0.000 1.115 51 M CB 0.219 32.888 32.600 0.115 0.000 1.606 51 M HN 0.601 nan 8.290 nan 0.000 0.448 52 Y N 2.432 122.837 120.300 0.175 0.000 2.609 52 Y HA 0.876 5.426 4.550 -0.000 0.000 0.342 52 Y C -1.455 174.561 175.900 0.194 0.000 1.058 52 Y CA -1.353 56.846 58.100 0.165 0.000 1.055 52 Y CB 0.875 39.406 38.460 0.119 0.000 1.292 52 Y HN 0.733 nan 8.280 nan 0.000 0.476 53 A N 0.887 123.864 122.820 0.262 0.000 2.337 53 A HA 0.837 5.157 4.320 -0.000 0.000 0.331 53 A C -0.985 176.687 177.584 0.147 0.000 1.137 53 A CA -0.789 51.290 52.037 0.071 0.000 0.807 53 A CB 1.214 20.166 19.000 -0.079 0.000 1.250 53 A HN 0.781 nan 8.150 nan 0.000 0.468 54 T N 1.973 116.562 114.554 0.058 0.000 2.890 54 T HA 0.477 4.827 4.350 -0.000 0.000 0.295 54 T C -0.838 173.867 174.700 0.008 0.000 0.993 54 T CA 0.007 62.143 62.100 0.060 0.000 0.979 54 T CB 0.412 69.376 68.868 0.160 0.000 0.967 54 T HN 0.390 nan 8.240 nan 0.000 0.441 55 I N 3.532 124.064 120.570 -0.063 0.000 2.331 55 I HA 0.368 4.538 4.170 -0.000 0.000 0.292 55 I C -0.634 175.424 176.117 -0.098 0.000 0.998 55 I CA -0.494 60.782 61.300 -0.039 0.000 1.267 55 I CB 0.557 38.523 38.000 -0.057 0.000 1.386 55 I HN 0.584 nan 8.210 nan 0.000 0.476 56 Y N 4.963 125.219 120.300 -0.073 0.000 2.331 56 Y HA 0.526 5.076 4.550 -0.000 0.000 0.338 56 Y C -0.027 175.947 175.900 0.124 0.000 0.992 56 Y CA -0.699 57.376 58.100 -0.041 0.000 1.121 56 Y CB 1.296 39.662 38.460 -0.157 0.000 1.184 56 Y HN 0.519 nan 8.280 nan 0.000 0.469 57 E N 3.742 124.147 120.200 0.342 0.000 2.260 57 E HA 0.367 4.717 4.350 -0.000 0.000 0.266 57 E C -1.536 175.227 176.600 0.272 0.000 0.887 57 E CA -0.797 55.764 56.400 0.269 0.000 0.777 57 E CB 1.944 31.705 29.700 0.102 0.000 1.205 57 E HN 0.545 nan 8.360 nan 0.000 0.414 58 L N 3.536 124.873 121.223 0.191 0.000 2.410 58 L HA 0.190 4.530 4.340 -0.000 0.000 0.273 58 L C 0.486 177.355 176.870 -0.002 0.000 1.144 58 L CA 0.099 54.927 54.840 -0.021 0.000 0.863 58 L CB 0.462 42.488 42.059 -0.055 0.000 1.140 58 L HN 0.501 nan 8.230 nan 0.000 0.463 59 K N 2.115 122.502 120.400 -0.022 0.000 2.155 59 K HA 0.215 4.535 4.320 -0.000 0.000 0.237 59 K C 1.297 177.892 176.600 -0.008 0.000 1.040 59 K CA 0.215 56.499 56.287 -0.006 0.000 0.912 59 K CB 0.433 32.934 32.500 0.002 0.000 1.137 59 K HN 0.627 nan 8.250 nan 0.000 0.498 60 E N 1.292 121.491 120.200 -0.001 0.000 2.085 60 E HA -0.216 4.134 4.350 -0.000 0.000 0.194 60 E C 1.258 177.860 176.600 0.004 0.000 0.994 60 E CA 2.126 58.527 56.400 0.001 0.000 0.801 60 E CB -0.914 28.787 29.700 0.003 0.000 0.743 60 E HN 0.774 nan 8.360 nan 0.000 0.453 61 D N -0.660 119.746 120.400 0.009 0.000 2.363 61 D HA -0.064 4.576 4.640 -0.000 0.000 0.226 61 D C 0.307 176.620 176.300 0.021 0.000 1.020 61 D CA 0.694 54.705 54.000 0.018 0.000 0.892 61 D CB 0.264 41.080 40.800 0.027 0.000 0.900 61 D HN 0.178 nan 8.370 nan 0.000 0.531 62 K N -1.038 119.363 120.400 0.000 0.000 3.281 62 K HA -0.125 4.195 4.320 -0.000 0.000 0.295 62 K C -0.412 176.180 176.600 -0.013 0.000 1.233 62 K CA 0.439 56.715 56.287 -0.019 0.000 0.866 62 K CB -2.823 29.686 32.500 0.015 0.000 1.265 62 K HN 0.295 nan 8.250 nan 0.000 0.482 63 S N -0.216 115.489 115.700 0.009 0.000 2.646 63 S HA 0.591 5.061 4.470 -0.000 0.000 0.276 63 S C 0.074 174.656 174.600 -0.030 0.000 1.222 63 S CA -0.643 57.596 58.200 0.066 0.000 1.014 63 S CB 0.754 64.027 63.200 0.121 0.000 0.991 63 S HN 0.183 nan 8.310 nan 0.000 0.533 64 Y N 1.096 121.476 120.300 0.134 0.000 2.320 64 Y HA 0.255 4.805 4.550 -0.000 0.000 0.324 64 Y C 0.810 176.644 175.900 -0.111 0.000 1.190 64 Y CA -0.347 57.770 58.100 0.028 0.000 1.215 64 Y CB 0.773 39.239 38.460 0.009 0.000 1.221 64 Y HN 0.610 nan 8.280 nan 0.000 0.486 65 N N 1.775 120.505 118.700 0.050 0.000 2.558 65 N HA 0.281 5.021 4.740 -0.000 0.000 0.233 65 N C -1.575 173.767 175.510 -0.280 0.000 1.038 65 N CA -0.332 52.648 53.050 -0.118 0.000 0.934 65 N CB 0.679 39.122 38.487 -0.073 0.000 1.175 65 N HN 0.232 nan 8.380 nan 0.000 0.512 66 V N 2.662 122.242 119.914 -0.557 0.000 2.353 66 V HA 0.168 4.288 4.120 -0.000 0.000 0.264 66 V C 0.316 176.048 176.094 -0.605 0.000 1.049 66 V CA -0.180 61.621 62.300 -0.831 0.000 0.896 66 V CB 0.724 31.682 31.823 -1.442 0.000 1.025 66 V HN 0.505 nan 8.190 nan 0.000 0.475 67 T N 4.109 118.424 114.554 -0.397 0.000 2.756 67 T HA 0.312 4.662 4.350 -0.000 0.000 0.290 67 T C 0.239 174.867 174.700 -0.119 0.000 0.985 67 T CA -0.135 61.829 62.100 -0.227 0.000 0.955 67 T CB 1.056 69.870 68.868 -0.090 0.000 0.930 67 T HN 0.590 nan 8.240 nan 0.000 0.451 68 S N 2.187 117.845 115.700 -0.069 0.000 2.525 68 S HA 0.579 5.049 4.470 -0.000 0.000 0.278 68 S C -0.400 174.285 174.600 0.143 0.000 1.234 68 S CA -0.643 57.627 58.200 0.118 0.000 1.058 68 S CB 1.401 64.749 63.200 0.247 0.000 0.983 68 S HN 0.576 nan 8.310 nan 0.000 0.495 69 V N 6.499 126.495 119.914 0.136 0.000 2.443 69 V HA 0.687 4.807 4.120 -0.000 0.000 0.293 69 V C -1.211 174.919 176.094 0.061 0.000 1.021 69 V CA -0.692 61.599 62.300 -0.016 0.000 0.848 69 V CB 0.763 32.578 31.823 -0.013 0.000 0.998 69 V HN 0.776 nan 8.190 nan 0.000 0.424 70 L N 3.805 125.014 121.223 -0.024 0.000 2.333 70 L HA 0.746 5.086 4.340 -0.000 0.000 0.263 70 L C -1.039 175.879 176.870 0.081 0.000 1.014 70 L CA -0.831 54.049 54.840 0.066 0.000 0.820 70 L CB 1.881 43.904 42.059 -0.059 0.000 1.352 70 L HN 0.559 nan 8.230 nan 0.000 0.421 71 F N 1.668 121.607 119.950 -0.018 0.000 2.350 71 F HA 0.802 5.329 4.527 0.000 0.000 0.365 71 F C 0.032 175.814 175.800 -0.031 0.000 1.122 71 F CA -0.231 57.754 58.000 -0.026 0.000 1.139 71 F CB 0.496 39.502 39.000 0.010 0.000 1.220 71 F HN 0.814 nan 8.300 nan 0.000 0.499 72 R N 3.240 123.519 120.500 -0.369 0.000 2.651 72 R HA 0.675 5.015 4.340 -0.000 0.000 0.278 72 R C 0.531 176.601 176.300 -0.382 0.000 1.010 72 R CA -0.413 55.455 56.100 -0.388 0.000 0.896 72 R CB 0.351 30.523 30.300 -0.214 0.000 1.211 72 R HN 1.316 nan 8.270 nan 0.000 0.456 73 K N -0.463 119.724 120.400 -0.355 0.000 3.035 73 K HA 0.134 4.454 4.320 -0.000 0.000 0.262 73 K C 1.304 177.775 176.600 -0.215 0.000 1.024 73 K CA 2.783 58.929 56.287 -0.234 0.000 0.748 73 K CB -3.204 29.209 32.500 -0.144 0.000 1.247 73 K HN 2.903 nan 8.250 nan 0.000 0.482 74 K N -2.103 118.076 120.400 -0.369 0.000 3.529 74 K HA -0.232 4.087 4.320 -0.000 0.000 0.313 74 K C 0.537 177.206 176.600 0.115 0.000 1.316 74 K CA 2.546 58.767 56.287 -0.110 0.000 0.988 74 K CB -2.333 30.169 32.500 0.003 0.000 1.252 74 K HN 1.359 nan 8.250 nan 0.000 0.438 75 K N -2.077 118.331 120.400 0.014 0.000 2.261 75 K HA 0.794 5.114 4.320 -0.000 0.000 0.242 75 K C -0.716 175.969 176.600 0.141 0.000 1.083 75 K CA -0.258 56.096 56.287 0.111 0.000 0.880 75 K CB 2.326 34.850 32.500 0.040 0.000 1.353 75 K HN 0.315 nan 8.250 nan 0.000 0.486 76 c N 1.821 120.471 118.600 0.083 0.000 2.344 76 c HA 0.353 4.923 4.570 -0.000 0.000 0.326 76 c C -1.100 172.843 174.090 -0.244 0.000 1.201 76 c CA -1.048 55.248 56.329 -0.055 0.000 1.410 76 c CB 0.105 42.577 42.510 -0.063 0.000 2.070 76 c HN 0.640 nan 8.230 nan 0.000 0.445 77 D N 1.568 121.816 120.400 -0.253 0.000 2.256 77 D HA 0.394 5.034 4.640 -0.000 0.000 0.250 77 D C -0.840 175.263 176.300 -0.329 0.000 1.093 77 D CA 0.190 54.080 54.000 -0.182 0.000 0.882 77 D CB 0.571 41.313 40.800 -0.097 0.000 1.185 77 D HN 0.483 nan 8.370 nan 0.000 0.437 78 Y N 1.510 121.866 120.300 0.094 0.000 2.402 78 Y HA 0.221 4.771 4.550 -0.000 0.000 0.332 78 Y C -0.449 175.559 175.900 0.181 0.000 0.960 78 Y CA -0.997 57.167 58.100 0.106 0.000 1.228 78 Y CB 1.027 39.522 38.460 0.058 0.000 1.120 78 Y HN 0.455 nan 8.280 nan 0.000 0.491 79 W N 7.748 129.083 121.300 0.058 0.000 2.282 79 W HA 0.652 5.312 4.660 0.000 0.000 0.322 79 W C -1.924 174.594 176.519 -0.001 0.000 1.011 79 W CA -1.119 56.231 57.345 0.008 0.000 1.392 79 W CB 0.481 29.909 29.460 -0.053 0.000 1.215 79 W HN 0.410 nan 8.180 nan 0.000 0.394 80 I N 7.163 127.597 120.570 -0.227 0.000 2.437 80 I HA 0.525 4.695 4.170 -0.000 0.000 0.298 80 I C 0.288 175.995 176.117 -0.684 0.000 0.984 80 I CA -0.401 60.644 61.300 -0.426 0.000 1.214 80 I CB 1.688 39.589 38.000 -0.164 0.000 1.365 80 I HN 0.440 nan 8.210 nan 0.000 0.469 81 R N 1.808 121.924 120.500 -0.641 0.000 2.728 81 R HA 0.656 4.996 4.340 -0.000 0.000 0.274 81 R C -1.732 174.330 176.300 -0.397 0.000 1.030 81 R CA -0.842 54.960 56.100 -0.497 0.000 0.876 81 R CB 1.194 31.080 30.300 -0.690 0.000 1.259 81 R HN 0.411 nan 8.270 nan 0.000 0.468 82 T N 1.656 116.106 114.554 -0.174 0.000 2.812 82 T HA 0.476 4.826 4.350 -0.000 0.000 0.282 82 T C -0.772 174.056 174.700 0.214 0.000 0.990 82 T CA -0.390 61.677 62.100 -0.055 0.000 0.960 82 T CB 0.596 69.485 68.868 0.035 0.000 0.948 82 T HN 0.309 nan 8.240 nan 0.000 0.438 83 F N 2.561 122.566 119.950 0.092 0.000 2.361 83 F HA 0.419 4.946 4.527 -0.000 0.000 0.364 83 F C 0.368 176.358 175.800 0.317 0.000 1.120 83 F CA -1.156 56.959 58.000 0.192 0.000 1.102 83 F CB 1.060 40.105 39.000 0.075 0.000 1.183 83 F HN 0.161 nan 8.300 nan 0.000 0.476 84 V N 5.067 125.285 119.914 0.507 0.000 2.546 84 V HA 0.194 4.314 4.120 -0.000 0.000 0.284 84 V C -2.109 174.272 176.094 0.477 0.000 1.050 84 V CA -2.210 60.329 62.300 0.399 0.000 0.981 84 V CB 1.054 33.026 31.823 0.249 0.000 0.990 84 V HN 0.493 nan 8.190 nan 0.000 0.474 85 P HA 0.147 nan 4.420 nan 0.000 0.264 85 P C 0.398 177.684 177.300 -0.023 0.000 1.193 85 P CA 0.589 63.734 63.100 0.075 0.000 0.763 85 P CB 0.602 32.339 31.700 0.061 0.000 0.810 86 G N 1.347 110.041 108.800 -0.178 0.000 2.882 86 G HA2 0.197 4.157 3.960 -0.000 0.000 0.164 86 G HA3 0.197 4.157 3.960 -0.000 0.000 0.164 86 G C 1.226 176.064 174.900 -0.103 0.000 1.429 86 G CA 0.149 45.191 45.100 -0.096 0.000 1.059 86 G HN 0.428 nan 8.290 nan 0.000 0.581 87 S N -1.099 114.547 115.700 -0.090 0.000 2.383 87 S HA 0.016 4.486 4.470 -0.000 0.000 0.227 87 S C 0.898 175.447 174.600 -0.086 0.000 1.026 87 S CA 0.999 59.158 58.200 -0.069 0.000 0.981 87 S CB -0.296 62.871 63.200 -0.055 0.000 0.818 87 S HN 0.608 nan 8.310 nan 0.000 0.472 88 Q N 0.864 120.585 119.800 -0.130 0.000 2.433 88 Q HA 0.553 4.893 4.340 -0.000 0.000 0.279 88 Q C -3.212 172.676 176.000 -0.188 0.000 1.105 88 Q CA -2.936 52.792 55.803 -0.124 0.000 0.815 88 Q CB 1.063 29.735 28.738 -0.109 0.000 1.403 88 Q HN 0.060 nan 8.270 nan 0.000 0.435 89 P HA 0.049 nan 4.420 nan 0.000 0.267 89 P C 0.501 177.683 177.300 -0.197 0.000 1.209 89 P CA 1.036 64.094 63.100 -0.070 0.000 0.763 89 P CB 0.481 32.241 31.700 0.098 0.000 0.816 90 G N 2.200 110.683 108.800 -0.527 0.000 2.279 90 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.223 90 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.223 90 G C 0.071 174.551 174.900 -0.701 0.000 1.015 90 G CA -0.387 44.162 45.100 -0.918 0.000 0.621 90 G HN 0.541 nan 8.290 nan 0.000 0.506 91 E N -0.118 119.690 120.200 -0.654 0.000 2.301 91 E HA 0.653 5.003 4.350 -0.000 0.000 0.275 91 E C -0.819 175.312 176.600 -0.781 0.000 1.030 91 E CA -0.329 55.784 56.400 -0.477 0.000 0.852 91 E CB 0.753 30.288 29.700 -0.276 0.000 1.060 91 E HN 0.231 nan 8.360 nan 0.000 0.401 92 F N -0.229 119.668 119.950 -0.089 0.000 2.643 92 F HA 0.361 4.888 4.527 -0.000 0.000 0.314 92 F C 0.288 176.087 175.800 -0.002 0.000 1.096 92 F CA -0.764 57.233 58.000 -0.005 0.000 0.953 92 F CB 2.177 41.200 39.000 0.040 0.000 1.345 92 F HN 0.217 nan 8.300 nan 0.000 0.468 93 T N 1.098 115.818 114.554 0.277 0.000 2.930 93 T HA 0.620 4.970 4.350 -0.000 0.000 0.290 93 T C -1.611 173.270 174.700 0.301 0.000 1.052 93 T CA -0.593 61.655 62.100 0.247 0.000 1.017 93 T CB 1.235 70.213 68.868 0.183 0.000 1.137 93 T HN 0.526 nan 8.240 nan 0.000 0.511 94 L N 3.392 124.788 121.223 0.289 0.000 2.319 94 L HA 0.636 4.976 4.340 -0.000 0.000 0.280 94 L C 0.829 177.817 176.870 0.197 0.000 1.099 94 L CA 0.262 55.217 54.840 0.190 0.000 0.828 94 L CB 0.262 42.242 42.059 -0.133 0.000 1.150 94 L HN 0.779 nan 8.230 nan 0.000 0.442 95 G N 3.007 111.935 108.800 0.212 0.000 2.467 95 G HA2 0.175 4.135 3.960 -0.000 0.000 0.257 95 G HA3 0.175 4.135 3.960 -0.000 0.000 0.257 95 G C 0.234 175.250 174.900 0.195 0.000 1.227 95 G CA -0.204 45.003 45.100 0.179 0.000 0.835 95 G HN 0.959 nan 8.290 nan 0.000 0.556 96 N N -0.033 118.759 118.700 0.154 0.000 2.714 96 N HA -0.199 4.541 4.740 -0.000 0.000 0.253 96 N C 1.025 176.668 175.510 0.222 0.000 1.024 96 N CA 0.736 53.864 53.050 0.131 0.000 0.726 96 N CB -1.092 37.435 38.487 0.065 0.000 0.908 96 N HN 0.560 nan 8.380 nan 0.000 0.542 97 I N -0.287 120.431 120.570 0.246 0.000 2.454 97 I HA -0.229 3.941 4.170 -0.000 0.000 0.254 97 I C 2.214 178.501 176.117 0.283 0.000 1.156 97 I CA 1.945 63.446 61.300 0.335 0.000 1.433 97 I CB -0.177 37.955 38.000 0.220 0.000 1.082 97 I HN 0.523 nan 8.210 nan 0.000 0.432 98 K N 0.383 120.870 120.400 0.145 0.000 2.209 98 K HA -0.163 4.157 4.320 -0.000 0.000 0.204 98 K C 1.917 178.529 176.600 0.020 0.000 1.048 98 K CA 1.616 57.952 56.287 0.082 0.000 0.940 98 K CB -1.431 31.099 32.500 0.050 0.000 0.729 98 K HN 0.687 nan 8.250 nan 0.000 0.451 99 S N -0.895 114.753 115.700 -0.087 0.000 2.607 99 S HA 0.082 4.552 4.470 -0.000 0.000 0.224 99 S C 0.154 174.518 174.600 -0.392 0.000 0.969 99 S CA -0.218 57.819 58.200 -0.271 0.000 0.927 99 S CB -0.617 62.340 63.200 -0.404 0.000 0.772 99 S HN 0.535 nan 8.310 nan 0.000 0.533 100 Y N 2.219 122.556 120.300 0.062 0.000 2.402 100 Y HA 0.492 5.042 4.550 -0.000 0.000 0.332 100 Y C -2.667 173.266 175.900 0.055 0.000 0.960 100 Y CA -2.880 55.259 58.100 0.065 0.000 1.228 100 Y CB 0.559 39.069 38.460 0.083 0.000 1.120 100 Y HN 0.072 nan 8.280 nan 0.000 0.491 101 P HA 0.047 nan 4.420 nan 0.000 0.258 101 P C 0.966 178.335 177.300 0.115 0.000 1.187 101 P CA 1.517 64.677 63.100 0.100 0.000 0.767 101 P CB 0.434 32.172 31.700 0.063 0.000 0.770 102 G N 2.638 111.503 108.800 0.109 0.000 2.258 102 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.233 102 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.233 102 G C -0.107 174.870 174.900 0.128 0.000 1.006 102 G CA -0.304 44.859 45.100 0.106 0.000 0.620 102 G HN 0.577 nan 8.290 nan 0.000 0.511 103 L N 3.164 124.483 121.223 0.160 0.000 2.456 103 L HA 0.587 4.927 4.340 -0.000 0.000 0.277 103 L C 1.818 178.784 176.870 0.161 0.000 1.124 103 L CA 1.555 56.499 54.840 0.173 0.000 0.880 103 L CB 0.987 43.158 42.059 0.187 0.000 1.192 103 L HN 0.427 nan 8.230 nan 0.000 0.463 104 T N -0.441 114.198 114.554 0.142 0.000 3.001 104 T HA 0.278 4.628 4.350 -0.000 0.000 0.251 104 T C 0.640 175.417 174.700 0.128 0.000 1.040 104 T CA 0.301 62.473 62.100 0.121 0.000 0.985 104 T CB 0.063 68.987 68.868 0.092 0.000 1.011 104 T HN 0.487 nan 8.240 nan 0.000 0.509 105 S N -0.435 115.358 115.700 0.156 0.000 2.537 105 S HA 0.619 5.089 4.470 -0.000 0.000 0.271 105 S C -2.504 172.241 174.600 0.241 0.000 1.148 105 S CA -0.782 57.516 58.200 0.163 0.000 0.868 105 S CB 1.744 65.010 63.200 0.110 0.000 1.115 105 S HN 0.398 nan 8.310 nan 0.000 0.461 106 Y N 2.984 123.328 120.300 0.073 0.000 2.348 106 Y HA 0.630 5.180 4.550 -0.000 0.000 0.321 106 Y C -1.878 174.053 175.900 0.052 0.000 1.163 106 Y CA -0.670 57.470 58.100 0.066 0.000 1.070 106 Y CB 1.177 39.671 38.460 0.056 0.000 1.250 106 Y HN 0.721 nan 8.280 nan 0.000 0.425 107 L N 6.567 127.661 121.223 -0.216 0.000 2.365 107 L HA 0.915 5.255 4.340 -0.000 0.000 0.273 107 L C -1.735 174.986 176.870 -0.248 0.000 1.000 107 L CA -0.778 53.994 54.840 -0.112 0.000 0.819 107 L CB 1.986 44.032 42.059 -0.022 0.000 1.284 107 L HN 0.391 nan 8.230 nan 0.000 0.418 108 V N 4.506 124.325 119.914 -0.159 0.000 2.656 108 V HA 0.690 4.810 4.120 -0.000 0.000 0.307 108 V C -0.676 175.323 176.094 -0.158 0.000 1.051 108 V CA -0.719 61.400 62.300 -0.301 0.000 0.893 108 V CB 1.890 33.466 31.823 -0.413 0.000 0.999 108 V HN 0.784 nan 8.190 nan 0.000 0.426 109 R N 2.857 123.233 120.500 -0.206 0.000 2.510 109 R HA 0.598 4.938 4.340 -0.000 0.000 0.294 109 R C -1.643 174.521 176.300 -0.227 0.000 1.056 109 R CA -0.439 55.571 56.100 -0.150 0.000 0.918 109 R CB 1.948 32.223 30.300 -0.041 0.000 1.187 109 R HN 0.538 nan 8.270 nan 0.000 0.437 110 V N 6.310 126.023 119.914 -0.335 0.000 2.403 110 V HA 0.000 4.120 4.120 -0.000 0.000 0.265 110 V C 1.342 177.278 176.094 -0.263 0.000 1.034 110 V CA 0.021 62.087 62.300 -0.390 0.000 1.036 110 V CB 0.863 32.264 31.823 -0.702 0.000 1.032 110 V HN 0.739 nan 8.190 nan 0.000 0.478 111 V N 3.856 123.653 119.914 -0.196 0.000 2.283 111 V HA -0.026 4.094 4.120 -0.000 0.000 0.243 111 V C 0.993 176.978 176.094 -0.182 0.000 1.039 111 V CA 1.759 63.939 62.300 -0.200 0.000 1.016 111 V CB -0.129 31.516 31.823 -0.296 0.000 0.650 111 V HN 0.980 nan 8.190 nan 0.000 0.449 112 S N -2.024 113.585 115.700 -0.152 0.000 2.537 112 S HA 0.631 5.101 4.470 -0.000 0.000 0.271 112 S C -0.782 173.790 174.600 -0.047 0.000 1.148 112 S CA -0.207 57.943 58.200 -0.084 0.000 0.868 112 S CB 2.468 65.628 63.200 -0.067 0.000 1.115 112 S HN 0.300 nan 8.310 nan 0.000 0.461 113 T N 0.786 115.290 114.554 -0.084 0.000 2.957 113 T HA 0.466 4.816 4.350 -0.000 0.000 0.336 113 T C -0.975 173.517 174.700 -0.347 0.000 1.462 113 T CA -0.387 61.603 62.100 -0.183 0.000 1.073 113 T CB 1.130 69.889 68.868 -0.182 0.000 1.319 113 T HN 0.891 nan 8.240 nan 0.000 0.485 114 N N 2.360 120.827 118.700 -0.388 0.000 2.203 114 N HA 0.133 4.873 4.740 -0.000 0.000 0.207 114 N C 0.615 176.160 175.510 0.059 0.000 1.130 114 N CA -0.018 52.920 53.050 -0.186 0.000 0.861 114 N CB -0.612 37.745 38.487 -0.217 0.000 1.005 114 N HN 0.795 nan 8.380 nan 0.000 0.507 115 Y N -0.526 119.877 120.300 0.172 0.000 3.299 115 Y HA -0.393 4.157 4.550 0.000 0.000 0.448 115 Y C 1.038 176.976 175.900 0.063 0.000 1.224 115 Y CA 1.793 60.039 58.100 0.244 0.000 2.431 115 Y CB -1.962 36.581 38.460 0.137 0.000 0.866 115 Y HN 0.533 nan 8.280 nan 0.000 0.499 116 N N -0.822 117.950 118.700 0.120 0.000 2.184 116 N HA 0.211 4.951 4.740 -0.000 0.000 0.206 116 N C 0.891 176.375 175.510 -0.044 0.000 1.151 116 N CA 0.904 53.938 53.050 -0.026 0.000 0.878 116 N CB 0.335 38.824 38.487 0.003 0.000 1.014 116 N HN 0.648 nan 8.380 nan 0.000 0.512 117 Q N -1.188 118.625 119.800 0.021 0.000 2.563 117 Q HA 0.186 4.526 4.340 -0.000 0.000 0.236 117 Q C -0.669 175.522 176.000 0.318 0.000 0.792 117 Q CA 0.222 56.093 55.803 0.114 0.000 0.960 117 Q CB 0.666 29.495 28.738 0.152 0.000 1.304 117 Q HN 0.665 nan 8.270 nan 0.000 0.566 118 H N -1.714 117.580 119.070 0.373 0.000 2.990 118 H HA 0.875 5.431 4.556 0.000 0.000 0.343 118 H C -1.580 173.853 175.328 0.176 0.000 1.270 118 H CA -1.060 55.193 56.048 0.342 0.000 1.118 118 H CB 1.717 31.581 29.762 0.169 0.000 1.861 118 H HN 0.096 nan 8.280 nan 0.000 0.544 119 A N 1.409 124.315 122.820 0.142 0.000 2.577 119 A HA 0.552 4.872 4.320 -0.000 0.000 0.297 119 A C -1.483 176.078 177.584 -0.037 0.000 1.060 119 A CA -0.839 51.168 52.037 -0.050 0.000 0.697 119 A CB 1.410 20.161 19.000 -0.415 0.000 1.281 119 A HN 0.637 nan 8.150 nan 0.000 0.402 120 M N 2.236 121.809 119.600 -0.045 0.000 2.243 120 M HA 0.510 4.990 4.480 -0.000 0.000 0.324 120 M C -1.229 175.008 176.300 -0.106 0.000 1.031 120 M CA -0.702 54.553 55.300 -0.075 0.000 0.949 120 M CB 1.894 34.463 32.600 -0.052 0.000 1.615 120 M HN 0.441 nan 8.290 nan 0.000 0.430 121 V N 3.911 123.747 119.914 -0.131 0.000 2.487 121 V HA 0.428 4.548 4.120 -0.000 0.000 0.298 121 V C -1.010 174.979 176.094 -0.176 0.000 1.028 121 V CA -0.730 61.433 62.300 -0.229 0.000 0.860 121 V CB 1.848 33.491 31.823 -0.299 0.000 0.991 121 V HN 0.692 nan 8.190 nan 0.000 0.427 122 F N 5.871 125.627 119.950 -0.324 0.000 2.405 122 F HA 0.747 5.274 4.527 -0.000 0.000 0.355 122 F C -0.833 174.735 175.800 -0.387 0.000 1.121 122 F CA -0.531 57.389 58.000 -0.133 0.000 1.112 122 F CB 0.575 39.583 39.000 0.012 0.000 1.126 122 F HN 0.359 nan 8.300 nan 0.000 0.481 123 F N 4.791 124.349 119.950 -0.653 0.000 2.507 123 F HA 0.558 5.085 4.527 0.000 0.000 0.327 123 F C -0.423 174.875 175.800 -0.838 0.000 1.068 123 F CA -1.014 56.623 58.000 -0.606 0.000 0.965 123 F CB 1.988 40.776 39.000 -0.354 0.000 1.192 123 F HN 0.340 nan 8.300 nan 0.000 0.476 124 K N 1.682 121.824 120.400 -0.430 0.000 2.619 124 K HA 0.785 5.105 4.320 -0.000 0.000 0.251 124 K C -2.064 174.398 176.600 -0.230 0.000 0.987 124 K CA -0.476 55.667 56.287 -0.240 0.000 0.844 124 K CB 1.588 34.052 32.500 -0.060 0.000 1.237 124 K HN 0.801 nan 8.250 nan 0.000 0.447 125 A N 3.190 125.974 122.820 -0.060 0.000 2.371 125 A HA 0.602 4.922 4.320 -0.000 0.000 0.311 125 A C -1.229 176.466 177.584 0.185 0.000 1.068 125 A CA -0.698 51.379 52.037 0.068 0.000 0.744 125 A CB 1.736 20.848 19.000 0.188 0.000 1.239 125 A HN 0.359 nan 8.150 nan 0.000 0.435 126 V N 2.379 122.394 119.914 0.168 0.000 2.294 126 V HA 0.560 4.680 4.120 -0.000 0.000 0.272 126 V C 0.372 176.572 176.094 0.178 0.000 1.027 126 V CA -0.209 62.175 62.300 0.140 0.000 0.823 126 V CB 0.745 32.619 31.823 0.086 0.000 1.030 126 V HN 0.885 nan 8.190 nan 0.000 0.457 127 S N 3.861 119.700 115.700 0.232 0.000 2.502 127 S HA 0.547 5.017 4.470 -0.000 0.000 0.304 127 S C -0.000 174.712 174.600 0.187 0.000 1.097 127 S CA -0.338 57.996 58.200 0.224 0.000 1.045 127 S CB 1.417 64.774 63.200 0.261 0.000 1.019 127 S HN 0.765 nan 8.310 nan 0.000 0.481 128 Q N 3.052 122.929 119.800 0.128 0.000 2.481 128 Q HA -0.241 4.099 4.340 -0.000 0.000 0.272 128 Q C 0.227 176.262 176.000 0.057 0.000 1.157 128 Q CA 1.467 57.325 55.803 0.092 0.000 0.935 128 Q CB -2.359 26.442 28.738 0.105 0.000 1.338 128 Q HN 1.058 nan 8.270 nan 0.000 0.494 129 N N -2.504 116.225 118.700 0.048 0.000 2.900 129 N HA -0.257 4.483 4.740 -0.000 0.000 0.240 129 N C -0.805 174.685 175.510 -0.033 0.000 0.953 129 N CA 1.422 54.481 53.050 0.015 0.000 0.950 129 N CB -0.451 38.042 38.487 0.011 0.000 1.102 129 N HN 0.433 nan 8.380 nan 0.000 0.593 130 R N 1.381 121.841 120.500 -0.067 0.000 2.254 130 R HA 0.246 4.586 4.340 -0.000 0.000 0.318 130 R C -0.231 175.855 176.300 -0.357 0.000 1.031 130 R CA -0.334 55.612 56.100 -0.256 0.000 0.905 130 R CB 0.960 31.030 30.300 -0.383 0.000 1.050 130 R HN 0.220 nan 8.270 nan 0.000 0.456 131 E N 3.505 123.523 120.200 -0.302 0.000 2.052 131 E HA 0.088 4.438 4.350 -0.000 0.000 0.283 131 E C -1.092 175.383 176.600 -0.207 0.000 1.071 131 E CA -0.247 56.055 56.400 -0.164 0.000 0.851 131 E CB 0.442 30.105 29.700 -0.061 0.000 1.066 131 E HN 0.386 nan 8.360 nan 0.000 0.396 132 Y N 3.868 124.219 120.300 0.084 0.000 2.387 132 Y HA 0.422 4.972 4.550 -0.000 0.000 0.330 132 Y C -0.109 175.863 175.900 0.120 0.000 1.133 132 Y CA -0.927 57.218 58.100 0.074 0.000 1.152 132 Y CB 0.976 39.441 38.460 0.009 0.000 1.215 132 Y HN 0.392 nan 8.280 nan 0.000 0.466 133 F N 0.643 120.631 119.950 0.064 0.000 2.601 133 F HA 0.825 5.352 4.527 -0.000 0.000 0.309 133 F C -1.588 174.160 175.800 -0.087 0.000 1.089 133 F CA -1.472 56.461 58.000 -0.111 0.000 0.940 133 F CB 1.825 40.759 39.000 -0.110 0.000 1.273 133 F HN 0.451 nan 8.300 nan 0.000 0.450 134 K N 2.156 122.424 120.400 -0.219 0.000 2.536 134 K HA 0.816 5.136 4.320 -0.000 0.000 0.269 134 K C -2.236 174.409 176.600 0.075 0.000 0.965 134 K CA -0.963 55.230 56.287 -0.157 0.000 0.860 134 K CB 2.583 35.021 32.500 -0.103 0.000 1.423 134 K HN 0.651 nan 8.250 nan 0.000 0.438 135 I N 1.288 121.979 120.570 0.202 0.000 2.418 135 I HA 0.266 4.436 4.170 -0.000 0.000 0.287 135 I C -0.394 175.941 176.117 0.363 0.000 1.008 135 I CA -0.447 61.087 61.300 0.389 0.000 1.104 135 I CB 2.030 40.361 38.000 0.552 0.000 1.264 135 I HN 0.762 nan 8.210 nan 0.000 0.438 136 T N 4.393 119.066 114.554 0.199 0.000 2.829 136 T HA 0.532 4.882 4.350 -0.000 0.000 0.282 136 T C -0.369 174.095 174.700 -0.394 0.000 0.990 136 T CA -0.738 61.278 62.100 -0.140 0.000 1.028 136 T CB 1.507 70.191 68.868 -0.306 0.000 0.951 136 T HN 0.501 nan 8.240 nan 0.000 0.460 137 L N 4.848 125.680 121.223 -0.650 0.000 2.288 137 L HA 0.360 4.700 4.340 -0.000 0.000 0.283 137 L C -1.240 175.471 176.870 -0.265 0.000 1.072 137 L CA -0.665 53.798 54.840 -0.628 0.000 0.862 137 L CB -0.585 40.761 42.059 -1.189 0.000 1.245 137 L HN 0.755 nan 8.230 nan 0.000 0.432 138 Y N 2.599 122.825 120.300 -0.123 0.000 2.359 138 Y HA 0.506 5.056 4.550 -0.000 0.000 0.330 138 Y C 1.075 177.089 175.900 0.189 0.000 1.143 138 Y CA -0.584 57.497 58.100 -0.031 0.000 1.318 138 Y CB 1.459 39.687 38.460 -0.387 0.000 1.234 138 Y HN 0.583 nan 8.280 nan 0.000 0.522 139 G N 2.486 111.612 108.800 0.543 0.000 2.542 139 G HA2 0.449 4.409 3.960 -0.000 0.000 0.311 139 G HA3 0.449 4.409 3.960 -0.000 0.000 0.311 139 G C 0.226 175.424 174.900 0.497 0.000 1.298 139 G CA -0.778 44.611 45.100 0.482 0.000 0.973 139 G HN 0.561 nan 8.290 nan 0.000 0.487 140 R N 0.020 120.700 120.500 0.300 0.000 2.093 140 R HA 0.088 4.428 4.340 -0.000 0.000 0.224 140 R C 1.899 178.322 176.300 0.204 0.000 1.101 140 R CA 1.601 57.706 56.100 0.008 0.000 0.979 140 R CB -0.130 30.069 30.300 -0.168 0.000 0.877 140 R HN 0.683 nan 8.270 nan 0.000 0.441 141 T N -2.893 111.775 114.554 0.191 0.000 2.923 141 T HA 0.287 4.637 4.350 -0.000 0.000 0.281 141 T C 0.717 175.393 174.700 -0.040 0.000 0.995 141 T CA -0.817 61.335 62.100 0.087 0.000 0.985 141 T CB 1.552 70.428 68.868 0.014 0.000 1.114 141 T HN -0.019 nan 8.240 nan 0.000 0.548 142 K N -0.070 120.108 120.400 -0.369 0.000 2.217 142 K HA 0.075 4.395 4.320 -0.000 0.000 0.202 142 K C 0.610 177.138 176.600 -0.120 0.000 1.051 142 K CA 0.797 56.844 56.287 -0.400 0.000 0.952 142 K CB 0.148 32.355 32.500 -0.487 0.000 0.736 142 K HN 0.560 nan 8.250 nan 0.000 0.453 143 E N 0.853 121.010 120.200 -0.071 0.000 2.214 143 E HA 0.399 4.749 4.350 -0.000 0.000 0.274 143 E C -0.479 176.136 176.600 0.025 0.000 0.977 143 E CA -0.375 56.014 56.400 -0.019 0.000 0.827 143 E CB 1.994 31.676 29.700 -0.029 0.000 1.130 143 E HN 0.025 nan 8.360 nan 0.000 0.394 144 L N 0.437 121.681 121.223 0.035 0.000 2.359 144 L HA 0.358 4.698 4.340 -0.000 0.000 0.256 144 L C 0.434 177.318 176.870 0.024 0.000 1.026 144 L CA -1.025 53.846 54.840 0.053 0.000 0.828 144 L CB 2.236 44.345 42.059 0.084 0.000 1.406 144 L HN 0.584 nan 8.230 nan 0.000 0.413 145 T N -2.580 111.989 114.554 0.025 0.000 2.856 145 T HA 0.080 4.430 4.350 -0.000 0.000 0.306 145 T C 1.023 175.722 174.700 -0.002 0.000 1.062 145 T CA -0.362 61.743 62.100 0.009 0.000 1.083 145 T CB 1.146 70.022 68.868 0.013 0.000 0.984 145 T HN 0.558 nan 8.240 nan 0.000 0.542 146 S N 0.354 116.046 115.700 -0.014 0.000 2.382 146 S HA -0.116 4.354 4.470 -0.000 0.000 0.228 146 S C 1.855 176.457 174.600 0.003 0.000 1.027 146 S CA 1.247 59.434 58.200 -0.023 0.000 0.991 146 S CB -0.477 62.707 63.200 -0.027 0.000 0.823 146 S HN 0.898 nan 8.310 nan 0.000 0.469 147 E N 1.131 121.335 120.200 0.007 0.000 2.038 147 E HA -0.155 4.195 4.350 -0.000 0.000 0.195 147 E C 1.986 178.599 176.600 0.023 0.000 1.000 147 E CA 1.066 57.474 56.400 0.014 0.000 0.803 147 E CB -0.192 29.511 29.700 0.005 0.000 0.750 147 E HN 0.416 nan 8.360 nan 0.000 0.448 148 L N 0.589 121.812 121.223 -0.000 0.000 2.042 148 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 148 L C 2.670 179.606 176.870 0.110 0.000 1.076 148 L CA 1.411 56.243 54.840 -0.013 0.000 0.749 148 L CB -0.293 41.718 42.059 -0.080 0.000 0.893 148 L HN 0.088 nan 8.230 nan 0.000 0.432 149 K N -0.610 119.871 120.400 0.134 0.000 2.062 149 K HA -0.133 4.187 4.320 -0.000 0.000 0.205 149 K C 2.169 178.963 176.600 0.322 0.000 1.051 149 K CA 1.346 57.802 56.287 0.282 0.000 0.941 149 K CB -0.056 32.492 32.500 0.080 0.000 0.719 149 K HN 0.155 nan 8.250 nan 0.000 0.440 150 E N 0.811 121.108 120.200 0.163 0.000 2.106 150 E HA -0.162 4.188 4.350 -0.000 0.000 0.192 150 E C 1.672 178.364 176.600 0.153 0.000 0.984 150 E CA 1.224 57.708 56.400 0.139 0.000 0.806 150 E CB -0.495 29.247 29.700 0.071 0.000 0.750 150 E HN 0.376 nan 8.360 nan 0.000 0.458 151 N N -0.123 118.665 118.700 0.146 0.000 2.120 151 N HA -0.120 4.620 4.740 -0.000 0.000 0.188 151 N C 1.499 177.143 175.510 0.223 0.000 1.024 151 N CA 1.549 54.683 53.050 0.141 0.000 0.852 151 N CB -0.407 38.131 38.487 0.084 0.000 1.003 151 N HN 0.393 nan 8.380 nan 0.000 0.424 152 F N 0.521 120.555 119.950 0.140 0.000 2.171 152 F HA 0.008 4.535 4.527 -0.000 0.000 0.300 152 F C 1.881 177.808 175.800 0.211 0.000 1.090 152 F CA 1.054 59.164 58.000 0.184 0.000 1.293 152 F CB -0.093 39.010 39.000 0.172 0.000 1.013 152 F HN 0.048 nan 8.300 nan 0.000 0.486 153 I N -0.286 120.332 120.570 0.079 0.000 2.226 153 I HA -0.297 3.873 4.170 -0.000 0.000 0.245 153 I C 2.802 178.894 176.117 -0.042 0.000 1.100 153 I CA 1.258 62.539 61.300 -0.031 0.000 1.374 153 I CB -0.652 37.440 38.000 0.154 0.000 1.057 153 I HN 0.018 nan 8.210 nan 0.000 0.413 154 R N 0.662 121.189 120.500 0.046 0.000 2.073 154 R HA -0.211 4.129 4.340 -0.000 0.000 0.234 154 R C 2.202 178.535 176.300 0.056 0.000 1.134 154 R CA 1.805 57.936 56.100 0.052 0.000 0.952 154 R CB -1.322 29.028 30.300 0.083 0.000 0.850 154 R HN 0.500 nan 8.270 nan 0.000 0.433 155 F N 1.246 121.161 119.950 -0.058 0.000 2.134 155 F HA -0.053 4.474 4.527 0.000 0.000 0.299 155 F C 2.571 178.322 175.800 -0.083 0.000 1.097 155 F CA 1.965 59.934 58.000 -0.051 0.000 1.264 155 F CB -0.688 38.309 39.000 -0.005 0.000 1.001 155 F HN 0.185 nan 8.300 nan 0.000 0.479 156 S N 0.352 115.909 115.700 -0.237 0.000 2.370 156 S HA -0.232 4.238 4.470 -0.000 0.000 0.226 156 S C 1.942 176.409 174.600 -0.222 0.000 1.033 156 S CA 1.673 59.682 58.200 -0.318 0.000 1.011 156 S CB -0.346 62.578 63.200 -0.460 0.000 0.852 156 S HN 0.394 nan 8.310 nan 0.000 0.457 157 K N 1.269 121.571 120.400 -0.164 0.000 2.148 157 K HA -0.046 4.274 4.320 -0.000 0.000 0.204 157 K C 2.470 178.997 176.600 -0.122 0.000 1.050 157 K CA 1.351 57.575 56.287 -0.105 0.000 0.942 157 K CB -0.259 32.205 32.500 -0.060 0.000 0.724 157 K HN 0.469 nan 8.250 nan 0.000 0.446 158 S N 0.911 116.512 115.700 -0.167 0.000 2.469 158 S HA -0.078 4.392 4.470 -0.000 0.000 0.238 158 S C 1.514 175.975 174.600 -0.231 0.000 0.998 158 S CA 0.805 58.900 58.200 -0.176 0.000 0.957 158 S CB -0.272 62.831 63.200 -0.163 0.000 0.764 158 S HN 0.233 nan 8.310 nan 0.000 0.514 159 L N 0.701 121.759 121.223 -0.275 0.000 2.741 159 L HA 0.422 4.762 4.340 -0.000 0.000 0.237 159 L C 1.677 178.493 176.870 -0.089 0.000 1.178 159 L CA 0.204 54.907 54.840 -0.228 0.000 0.973 159 L CB -0.405 41.515 42.059 -0.232 0.000 1.255 159 L HN 0.561 nan 8.230 nan 0.000 0.498 160 G N 0.438 109.193 108.800 -0.074 0.000 2.175 160 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.244 160 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.244 160 G C 0.146 175.034 174.900 -0.020 0.000 0.982 160 G CA -0.375 44.702 45.100 -0.039 0.000 0.641 160 G HN 0.221 nan 8.290 nan 0.000 0.527 161 L N 2.771 123.987 121.223 -0.012 0.000 2.290 161 L HA 0.422 4.762 4.340 -0.000 0.000 0.284 161 L C -1.002 175.848 176.870 -0.034 0.000 1.078 161 L CA -1.970 52.839 54.840 -0.052 0.000 0.815 161 L CB 0.935 42.964 42.059 -0.050 0.000 1.162 161 L HN 0.034 nan 8.230 nan 0.000 0.435 162 P HA 0.173 nan 4.420 nan 0.000 0.289 162 P C 0.490 177.831 177.300 0.068 0.000 1.299 162 P CA -0.198 62.925 63.100 0.040 0.000 0.766 162 P CB 0.625 32.368 31.700 0.071 0.000 1.226 163 E N 0.615 120.852 120.200 0.062 0.000 2.077 163 E HA -0.212 4.138 4.350 -0.000 0.000 0.193 163 E C 1.411 178.053 176.600 0.071 0.000 0.989 163 E CA 1.794 58.233 56.400 0.065 0.000 0.800 163 E CB -1.571 28.166 29.700 0.060 0.000 0.746 163 E HN 0.695 nan 8.360 nan 0.000 0.452 164 N N -0.125 118.614 118.700 0.066 0.000 2.550 164 N HA -0.128 4.612 4.740 -0.000 0.000 0.186 164 N C 0.901 176.369 175.510 -0.069 0.000 1.110 164 N CA 0.966 54.022 53.050 0.010 0.000 0.912 164 N CB -0.410 38.071 38.487 -0.011 0.000 0.968 164 N HN 0.599 nan 8.380 nan 0.000 0.448 165 H N -0.077 118.980 119.070 -0.021 0.000 2.517 165 H HA 0.346 4.902 4.556 -0.000 0.000 0.282 165 H C -0.139 175.149 175.328 -0.067 0.000 1.023 165 H CA -0.050 55.969 56.048 -0.049 0.000 1.169 165 H CB 0.812 30.535 29.762 -0.066 0.000 1.454 165 H HN 0.188 nan 8.280 nan 0.000 0.556 166 I N 2.059 122.644 120.570 0.025 0.000 2.439 166 I HA 0.159 4.329 4.170 -0.000 0.000 0.283 166 I C -0.149 175.946 176.117 -0.037 0.000 1.023 166 I CA -0.902 60.377 61.300 -0.035 0.000 1.100 166 I CB 1.997 39.960 38.000 -0.062 0.000 1.238 166 I HN -0.204 nan 8.210 nan 0.000 0.445 167 V N 2.591 122.446 119.914 -0.098 0.000 2.815 167 V HA 0.630 4.750 4.120 -0.000 0.000 0.314 167 V C -1.101 174.840 176.094 -0.255 0.000 1.064 167 V CA -0.652 61.615 62.300 -0.054 0.000 0.952 167 V CB 2.101 33.928 31.823 0.007 0.000 1.020 167 V HN 0.454 nan 8.190 nan 0.000 0.439 168 F N 2.706 122.716 119.950 0.101 0.000 2.359 168 F HA 0.616 5.143 4.527 -0.000 0.000 0.369 168 F C -2.212 173.620 175.800 0.054 0.000 1.084 168 F CA -2.141 55.903 58.000 0.074 0.000 1.096 168 F CB 1.341 40.385 39.000 0.073 0.000 1.335 168 F HN 0.369 nan 8.300 nan 0.000 0.457 169 P HA -0.078 nan 4.420 nan 0.000 0.264 169 P C -0.277 177.099 177.300 0.126 0.000 1.183 169 P CA 0.053 63.230 63.100 0.128 0.000 0.763 169 P CB 0.831 32.592 31.700 0.102 0.000 0.807 170 V N 6.206 126.186 119.914 0.110 0.000 2.508 170 V HA 0.202 4.322 4.120 -0.000 0.000 0.281 170 V C -2.085 174.049 176.094 0.067 0.000 1.041 170 V CA -2.186 60.164 62.300 0.083 0.000 1.016 170 V CB 0.380 32.247 31.823 0.073 0.000 0.984 170 V HN 0.489 nan 8.190 nan 0.000 0.478 171 P HA 0.190 nan 4.420 nan 0.000 0.264 171 P C -0.485 176.820 177.300 0.009 0.000 1.183 171 P CA 0.534 63.631 63.100 -0.004 0.000 0.763 171 P CB 0.212 31.884 31.700 -0.047 0.000 0.807 172 I N -1.148 119.427 120.570 0.008 0.000 3.174 172 I HA 0.515 4.685 4.170 -0.000 0.000 0.313 172 I C -0.211 175.884 176.117 -0.036 0.000 1.155 172 I CA -0.853 60.446 61.300 -0.001 0.000 0.977 172 I CB 2.479 40.502 38.000 0.038 0.000 1.248 172 I HN -0.029 nan 8.210 nan 0.000 0.453 173 D N 0.553 120.909 120.400 -0.075 0.000 2.392 173 D HA 0.065 4.705 4.640 -0.000 0.000 0.206 173 D C 0.071 176.298 176.300 -0.121 0.000 1.046 173 D CA 0.633 54.586 54.000 -0.077 0.000 0.865 173 D CB 0.265 41.021 40.800 -0.073 0.000 0.969 173 D HN 0.511 nan 8.370 nan 0.000 0.509 174 Q N -0.149 119.497 119.800 -0.257 0.000 2.262 174 Q HA 0.124 4.464 4.340 -0.000 0.000 0.272 174 Q C 0.835 176.714 176.000 -0.201 0.000 1.076 174 Q CA 0.126 55.679 55.803 -0.417 0.000 0.905 174 Q CB 0.518 28.533 28.738 -1.205 0.000 1.182 174 Q HN 0.131 nan 8.270 nan 0.000 0.390 175 c N 0.826 119.370 118.600 -0.092 0.000 5.861 175 c HA -0.287 4.283 4.570 -0.000 0.000 0.325 175 c C 1.682 175.812 174.090 0.067 0.000 2.404 175 c CA 1.194 57.529 56.329 0.011 0.000 2.167 175 c CB -2.164 40.355 42.510 0.015 0.000 3.197 175 c HN 0.995 nan 8.230 nan 0.000 0.285 176 I N -0.622 120.005 120.570 0.094 0.000 3.291 176 I HA 0.166 4.336 4.170 -0.000 0.000 0.279 176 I C 0.131 176.373 176.117 0.209 0.000 1.294 176 I CA 0.974 62.380 61.300 0.177 0.000 1.428 176 I CB -0.334 37.849 38.000 0.304 0.000 1.070 176 I HN 0.314 nan 8.210 nan 0.000 0.478 177 D N 2.358 122.842 120.400 0.140 0.000 2.225 177 D HA 0.572 5.212 4.640 -0.000 0.000 0.249 177 D C 0.597 176.937 176.300 0.066 0.000 1.052 177 D CA 0.956 55.026 54.000 0.116 0.000 0.909 177 D CB 1.589 42.430 40.800 0.068 0.000 1.186 177 D HN 0.432 nan 8.370 nan 0.000 0.431 178 G N 0.000 108.828 108.800 0.047 0.000 5.446 178 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 178 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 178 G CA 0.000 45.115 45.100 0.025 0.000 0.502 178 G HN 0.000 nan 8.290 nan 0.000 0.925