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 3h4p_1_G DATA FIRST_RESID 13 DATA SEQUENCE ITVFSPEGRL YQVEYAREAV RRGTTAIGIA CKDGVVLAVD RRITSKLVKI DATA SEQUENCE RSIEKIFQID DHVAAATSGL VADARVLIDR ARLEAQIYRL TYGEEISIEM DATA SEQUENCE LAKKICDIKQ AYTQHGGVRP FGVSLLIAGI DKNEARLFET DPSGALIEYK DATA SEQUENCE ATAIGSGRPV VMELLEKEYR DDITLDEGLE LAITALTKAN EDIKPENVDV DATA SEQUENCE CIITVKDAQF KKIPVEEIKK LIEKVKKKLN EE 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 13 I HA 0.000 nan 4.170 nan 0.000 0.288 13 I C 0.000 176.116 176.117 -0.001 0.000 1.063 13 I CA 0.000 61.293 61.300 -0.011 0.000 1.566 13 I CB 0.000 37.992 38.000 -0.013 0.000 1.214 14 T N 1.231 115.789 114.554 0.006 0.000 3.364 14 T HA 0.573 4.923 4.350 -0.000 0.000 0.190 14 T C 0.356 175.091 174.700 0.057 0.000 0.798 14 T CA 0.822 62.941 62.100 0.031 0.000 1.773 14 T CB 0.745 69.636 68.868 0.038 0.000 2.078 14 T HN 0.184 nan 8.240 nan 0.000 0.437 15 V N -0.870 119.091 119.914 0.078 0.000 3.174 15 V HA 0.745 4.865 4.120 -0.000 0.000 0.280 15 V C -1.867 174.316 176.094 0.148 0.000 1.554 15 V CA -1.403 60.949 62.300 0.087 0.000 1.016 15 V CB 1.719 33.657 31.823 0.190 0.000 1.197 15 V HN 0.542 nan 8.190 nan 0.000 0.453 16 F N 1.556 121.433 119.950 -0.122 0.000 2.641 16 F HA 0.790 5.317 4.527 -0.000 0.000 0.308 16 F C 0.233 175.919 175.800 -0.190 0.000 1.105 16 F CA 0.339 58.286 58.000 -0.088 0.000 0.964 16 F CB 2.316 41.276 39.000 -0.067 0.000 1.294 16 F HN 1.085 nan 8.300 nan 0.000 0.442 17 S N 3.404 118.812 115.700 -0.487 0.000 2.632 17 S HA 0.529 4.999 4.470 -0.000 0.000 0.267 17 S C -2.353 172.225 174.600 -0.035 0.000 1.276 17 S CA -0.927 57.151 58.200 -0.204 0.000 0.998 17 S CB 1.342 64.445 63.200 -0.162 0.000 0.953 17 S HN 0.447 nan 8.310 nan 0.000 0.547 18 P HA 0.300 nan 4.420 nan 0.000 0.258 18 P C -1.105 176.233 177.300 0.064 0.000 1.416 18 P CA 0.113 63.246 63.100 0.055 0.000 0.927 18 P CB -0.337 31.399 31.700 0.060 0.000 1.444 19 E N -1.865 118.367 120.200 0.054 0.000 2.380 19 E HA 0.369 4.719 4.350 -0.000 0.000 0.280 19 E C 0.589 177.202 176.600 0.022 0.000 1.100 19 E CA -0.015 56.414 56.400 0.049 0.000 0.608 19 E CB -0.801 28.921 29.700 0.037 0.000 1.174 19 E HN 0.071 nan 8.360 nan 0.000 0.413 20 G N 1.246 110.068 108.800 0.036 0.000 3.079 20 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.214 20 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.214 20 G C 0.699 175.538 174.900 -0.102 0.000 1.335 20 G CA 0.075 45.182 45.100 0.012 0.000 0.822 20 G HN 0.501 nan 8.290 nan 0.000 0.545 21 R N -0.184 120.229 120.500 -0.145 0.000 2.896 21 R HA 0.761 5.101 4.340 -0.000 0.000 0.258 21 R C 0.072 176.124 176.300 -0.414 0.000 1.240 21 R CA 0.138 56.120 56.100 -0.196 0.000 1.109 21 R CB 0.168 30.389 30.300 -0.131 0.000 1.081 21 R HN 0.402 nan 8.270 nan 0.000 0.562 22 L N 1.418 122.457 121.223 -0.307 0.000 2.555 22 L HA 0.200 4.540 4.340 -0.000 0.000 0.264 22 L C -0.340 176.505 176.870 -0.042 0.000 0.972 22 L CA -0.756 53.878 54.840 -0.343 0.000 0.876 22 L CB 0.731 42.602 42.059 -0.313 0.000 1.216 22 L HN 0.578 nan 8.230 nan 0.000 0.415 23 Y N 1.760 121.971 120.300 -0.149 0.000 1.386 23 Y HA -0.437 4.113 4.550 -0.000 0.000 0.098 23 Y C 2.243 178.222 175.900 0.130 0.000 0.641 23 Y CA 2.155 60.279 58.100 0.041 0.000 0.401 23 Y CB -0.407 38.145 38.460 0.155 0.000 0.571 23 Y HN 0.601 nan 8.280 nan 0.000 0.778 24 Q N -0.423 119.652 119.800 0.459 0.000 2.142 24 Q HA -0.256 4.084 4.340 -0.000 0.000 0.213 24 Q C 2.353 178.486 176.000 0.220 0.000 1.004 24 Q CA 2.284 58.320 55.803 0.388 0.000 0.883 24 Q CB -1.232 27.639 28.738 0.220 0.000 0.939 24 Q HN 0.545 nan 8.270 nan 0.000 0.413 25 V N 1.131 121.118 119.914 0.121 0.000 2.252 25 V HA -0.333 3.787 4.120 -0.000 0.000 0.255 25 V C 2.186 178.295 176.094 0.025 0.000 1.071 25 V CA 2.565 64.901 62.300 0.060 0.000 1.050 25 V CB -0.567 31.270 31.823 0.022 0.000 0.654 25 V HN 0.447 nan 8.190 nan 0.000 0.448 26 E N -1.648 118.514 120.200 -0.062 0.000 2.112 26 E HA -0.155 4.195 4.350 -0.000 0.000 0.190 26 E C 2.120 178.631 176.600 -0.148 0.000 0.979 26 E CA 1.157 57.468 56.400 -0.149 0.000 0.814 26 E CB -0.199 29.346 29.700 -0.259 0.000 0.762 26 E HN 0.755 nan 8.360 nan 0.000 0.460 27 Y N 0.524 120.801 120.300 -0.039 0.000 2.315 27 Y HA -0.212 4.338 4.550 -0.000 0.000 0.288 27 Y C 2.223 178.120 175.900 -0.006 0.000 1.154 27 Y CA 1.035 59.114 58.100 -0.035 0.000 1.229 27 Y CB -0.430 38.002 38.460 -0.046 0.000 0.980 27 Y HN 0.085 nan 8.280 nan 0.000 0.540 28 A N 0.118 123.025 122.820 0.145 0.000 1.903 28 A HA -0.082 4.238 4.320 -0.000 0.000 0.213 28 A C 2.262 179.891 177.584 0.074 0.000 1.185 28 A CA 0.718 52.820 52.037 0.108 0.000 0.628 28 A CB -0.378 18.684 19.000 0.104 0.000 0.830 28 A HN 0.334 nan 8.150 nan 0.000 0.446 29 R N 0.178 120.705 120.500 0.046 0.000 2.113 29 R HA -0.180 4.160 4.340 -0.000 0.000 0.244 29 R C 1.978 178.295 176.300 0.029 0.000 1.142 29 R CA 1.641 57.759 56.100 0.030 0.000 0.953 29 R CB -0.511 29.789 30.300 0.000 0.000 0.860 29 R HN 0.593 nan 8.270 nan 0.000 0.438 30 E N 0.587 120.800 120.200 0.023 0.000 2.097 30 E HA -0.215 4.135 4.350 -0.000 0.000 0.196 30 E C 2.010 178.632 176.600 0.037 0.000 1.000 30 E CA 1.354 57.769 56.400 0.025 0.000 0.804 30 E CB -0.217 29.503 29.700 0.034 0.000 0.740 30 E HN 0.394 nan 8.360 nan 0.000 0.454 31 A N 0.951 123.803 122.820 0.053 0.000 2.131 31 A HA -0.125 4.195 4.320 -0.000 0.000 0.220 31 A C 2.449 180.060 177.584 0.045 0.000 1.158 31 A CA 1.131 53.200 52.037 0.053 0.000 0.665 31 A CB -0.314 18.726 19.000 0.066 0.000 0.795 31 A HN 0.114 nan 8.150 nan 0.000 0.460 32 V N -0.718 119.221 119.914 0.043 0.000 2.374 32 V HA -0.074 4.046 4.120 -0.000 0.000 0.241 32 V C 2.388 178.496 176.094 0.024 0.000 1.034 32 V CA 1.490 63.812 62.300 0.036 0.000 1.037 32 V CB -0.587 31.260 31.823 0.040 0.000 0.682 32 V HN 0.616 nan 8.190 nan 0.000 0.463 33 R N -0.143 120.368 120.500 0.019 0.000 2.371 33 R HA -0.170 4.170 4.340 -0.000 0.000 0.226 33 R C 2.188 178.493 176.300 0.009 0.000 1.132 33 R CA 1.299 57.404 56.100 0.009 0.000 1.027 33 R CB -0.091 30.212 30.300 0.004 0.000 0.848 33 R HN 0.367 nan 8.270 nan 0.000 0.479 34 R N -0.863 119.646 120.500 0.015 0.000 2.225 34 R HA 0.098 4.437 4.340 -0.000 0.000 0.194 34 R C 1.049 177.357 176.300 0.014 0.000 0.957 34 R CA 0.495 56.604 56.100 0.014 0.000 1.042 34 R CB 0.177 30.489 30.300 0.020 0.000 1.004 34 R HN 0.204 nan 8.270 nan 0.000 0.509 35 G N -0.057 108.753 108.800 0.018 0.000 2.518 35 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.284 35 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.284 35 G C -0.138 174.767 174.900 0.009 0.000 1.362 35 G CA 0.170 45.280 45.100 0.017 0.000 1.065 35 G HN 0.320 nan 8.290 nan 0.000 0.561 36 T N -3.021 111.536 114.554 0.006 0.000 2.882 36 T HA 0.459 4.809 4.350 -0.000 0.000 0.287 36 T C 0.475 175.171 174.700 -0.006 0.000 1.014 36 T CA 0.282 62.381 62.100 -0.003 0.000 1.049 36 T CB 1.301 70.165 68.868 -0.007 0.000 1.001 36 T HN 0.671 nan 8.240 nan 0.000 0.525 37 T N 0.565 115.111 114.554 -0.013 0.000 2.918 37 T HA 0.652 5.002 4.350 -0.000 0.000 0.283 37 T C -0.597 174.089 174.700 -0.024 0.000 1.001 37 T CA -0.182 61.907 62.100 -0.018 0.000 1.041 37 T CB 0.399 69.255 68.868 -0.021 0.000 1.028 37 T HN 1.294 nan 8.240 nan 0.000 0.511 38 A N 3.646 126.449 122.820 -0.028 0.000 2.555 38 A HA 0.688 5.008 4.320 -0.000 0.000 0.297 38 A C -1.295 176.264 177.584 -0.040 0.000 1.060 38 A CA -0.700 51.317 52.037 -0.033 0.000 0.710 38 A CB 1.033 20.017 19.000 -0.027 0.000 1.282 38 A HN 0.829 nan 8.150 nan 0.000 0.399 39 I N 1.529 122.071 120.570 -0.046 0.000 2.509 39 I HA 0.651 4.821 4.170 -0.000 0.000 0.293 39 I C 0.592 176.677 176.117 -0.054 0.000 1.020 39 I CA -0.633 60.631 61.300 -0.060 0.000 1.088 39 I CB 2.515 40.478 38.000 -0.063 0.000 1.267 39 I HN 0.805 nan 8.210 nan 0.000 0.430 40 G N 6.411 115.174 108.800 -0.062 0.000 2.495 40 G HA2 0.834 4.794 3.960 -0.000 0.000 0.318 40 G HA3 0.834 4.794 3.960 -0.000 0.000 0.318 40 G C -1.137 173.719 174.900 -0.073 0.000 1.257 40 G CA -0.424 44.647 45.100 -0.049 0.000 0.962 40 G HN 0.465 nan 8.290 nan 0.000 0.483 41 I N 1.151 121.690 120.570 -0.052 0.000 2.569 41 I HA 0.527 4.697 4.170 -0.000 0.000 0.290 41 I C 0.569 176.682 176.117 -0.006 0.000 1.088 41 I CA -0.920 60.351 61.300 -0.049 0.000 1.047 41 I CB 2.133 40.130 38.000 -0.005 0.000 1.237 41 I HN 0.652 nan 8.210 nan 0.000 0.421 42 A N 4.220 127.041 122.820 0.001 0.000 2.710 42 A HA 0.898 5.218 4.320 -0.000 0.000 0.253 42 A C 0.370 178.036 177.584 0.136 0.000 1.658 42 A CA 0.532 52.596 52.037 0.044 0.000 0.851 42 A CB 0.497 19.506 19.000 0.016 0.000 1.658 42 A HN 1.279 nan 8.150 nan 0.000 0.585 43 C N -4.063 115.310 119.300 0.122 0.000 3.067 43 C HA 0.426 4.886 4.460 -0.000 0.000 0.253 43 C C 0.153 175.168 174.990 0.041 0.000 2.490 43 C CA 0.213 59.286 59.018 0.092 0.000 1.025 43 C CB 0.071 27.846 27.740 0.058 0.000 2.542 43 C HN 1.023 nan 8.230 nan 0.000 0.361 44 K N 0.080 120.491 120.400 0.018 0.000 2.598 44 K HA 0.206 4.526 4.320 -0.000 0.000 0.185 44 K C -0.336 176.268 176.600 0.006 0.000 1.458 44 K CA 0.733 57.025 56.287 0.008 0.000 1.079 44 K CB 0.165 32.663 32.500 -0.004 0.000 1.253 44 K HN 0.699 nan 8.250 nan 0.000 0.592 45 D N -0.566 119.838 120.400 0.007 0.000 2.489 45 D HA 0.234 4.873 4.640 -0.000 0.000 0.231 45 D C 0.840 177.146 176.300 0.009 0.000 1.114 45 D CA 0.738 54.741 54.000 0.005 0.000 0.842 45 D CB 1.628 42.428 40.800 -0.001 0.000 1.133 45 D HN 0.347 nan 8.370 nan 0.000 0.506 46 G N -0.399 108.408 108.800 0.012 0.000 2.564 46 G HA2 0.378 4.338 3.960 -0.000 0.000 0.139 46 G HA3 0.378 4.338 3.960 -0.000 0.000 0.139 46 G C -1.837 173.069 174.900 0.010 0.000 1.147 46 G CA 0.089 45.197 45.100 0.013 0.000 1.031 46 G HN 0.467 nan 8.290 nan 0.000 0.482 47 V N -1.301 118.614 119.914 0.002 0.000 3.174 47 V HA 0.673 4.793 4.120 -0.000 0.000 0.280 47 V C -1.598 174.483 176.094 -0.022 0.000 1.554 47 V CA -0.196 62.102 62.300 -0.003 0.000 1.016 47 V CB 1.621 33.443 31.823 -0.001 0.000 1.197 47 V HN 1.479 nan 8.190 nan 0.000 0.453 48 V N 5.277 125.175 119.914 -0.027 0.000 3.049 48 V HA 0.741 4.861 4.120 -0.000 0.000 0.309 48 V C -1.159 174.908 176.094 -0.046 0.000 1.148 48 V CA -0.636 61.633 62.300 -0.052 0.000 0.990 48 V CB 1.902 33.689 31.823 -0.059 0.000 1.039 48 V HN 0.842 nan 8.190 nan 0.000 0.430 49 L N 2.076 123.262 121.223 -0.061 0.000 2.333 49 L HA 1.042 5.382 4.340 -0.000 0.000 0.263 49 L C -0.130 176.702 176.870 -0.062 0.000 1.014 49 L CA -0.262 54.548 54.840 -0.050 0.000 0.820 49 L CB 2.064 44.103 42.059 -0.033 0.000 1.352 49 L HN 0.981 nan 8.230 nan 0.000 0.421 50 A N 1.194 123.981 122.820 -0.054 0.000 2.594 50 A HA 0.823 5.143 4.320 -0.000 0.000 0.296 50 A C -1.934 175.619 177.584 -0.050 0.000 1.061 50 A CA -0.527 51.477 52.037 -0.055 0.000 0.689 50 A CB 1.486 20.456 19.000 -0.050 0.000 1.280 50 A HN 0.398 nan 8.150 nan 0.000 0.406 51 V N 0.591 120.474 119.914 -0.052 0.000 2.925 51 V HA 0.559 4.679 4.120 -0.000 0.000 0.311 51 V C -0.962 175.106 176.094 -0.042 0.000 1.104 51 V CA -0.595 61.676 62.300 -0.048 0.000 0.954 51 V CB 2.201 33.989 31.823 -0.059 0.000 1.022 51 V HN 0.964 nan 8.190 nan 0.000 0.427 52 D N 2.461 122.840 120.400 -0.035 0.000 2.500 52 D HA 0.299 4.939 4.640 -0.000 0.000 0.219 52 D C 0.407 176.692 176.300 -0.026 0.000 1.137 52 D CA -0.408 53.575 54.000 -0.028 0.000 0.946 52 D CB 0.241 41.026 40.800 -0.024 0.000 1.022 52 D HN 0.436 nan 8.370 nan 0.000 0.518 53 R N 1.829 122.312 120.500 -0.028 0.000 2.698 53 R HA 0.194 4.534 4.340 -0.000 0.000 0.266 53 R C 0.653 176.943 176.300 -0.016 0.000 1.026 53 R CA 0.200 56.287 56.100 -0.023 0.000 1.102 53 R CB 0.627 30.912 30.300 -0.025 0.000 0.978 53 R HN 0.283 nan 8.270 nan 0.000 0.436 54 R N 2.856 123.350 120.500 -0.011 0.000 3.220 54 R HA 0.212 4.552 4.340 -0.000 0.000 0.324 54 R C -0.552 175.745 176.300 -0.005 0.000 1.283 54 R CA -0.298 55.797 56.100 -0.008 0.000 1.387 54 R CB 0.133 30.430 30.300 -0.006 0.000 1.413 54 R HN 0.536 nan 8.270 nan 0.000 0.610 55 I N 1.518 122.085 120.570 -0.006 0.000 2.671 55 I HA -0.084 4.086 4.170 -0.000 0.000 0.285 55 I C 1.863 177.978 176.117 -0.003 0.000 1.148 55 I CA 0.102 61.400 61.300 -0.003 0.000 1.386 55 I CB 0.885 38.883 38.000 -0.004 0.000 1.406 55 I HN 0.378 nan 8.210 nan 0.000 0.540 56 T N 1.284 115.838 114.554 -0.001 0.000 2.671 56 T HA -0.065 4.285 4.350 -0.000 0.000 0.250 56 T C 1.127 175.827 174.700 -0.000 0.000 1.068 56 T CA 0.430 62.529 62.100 -0.001 0.000 1.177 56 T CB -0.196 68.672 68.868 0.000 0.000 0.876 56 T HN 0.509 nan 8.240 nan 0.000 0.405 57 S N 2.075 117.775 115.700 0.001 0.000 2.549 57 S HA 0.179 4.649 4.470 -0.000 0.000 0.283 57 S C 0.378 174.979 174.600 0.001 0.000 1.320 57 S CA -0.765 57.436 58.200 0.001 0.000 1.058 57 S CB 0.362 63.564 63.200 0.002 0.000 0.882 57 S HN 0.587 nan 8.310 nan 0.000 0.498 58 K N 4.278 124.678 120.400 0.001 0.000 2.596 58 K HA 0.304 4.624 4.320 -0.000 0.000 0.211 58 K C 0.214 176.815 176.600 0.002 0.000 1.046 58 K CA 0.213 56.500 56.287 0.000 0.000 1.202 58 K CB -0.120 32.379 32.500 -0.000 0.000 0.925 58 K HN 0.385 nan 8.250 nan 0.000 0.486 59 L N 0.229 121.453 121.223 0.002 0.000 2.529 59 L HA 0.121 4.461 4.340 -0.000 0.000 0.223 59 L C -0.183 176.690 176.870 0.004 0.000 1.113 59 L CA 0.203 55.045 54.840 0.003 0.000 0.861 59 L CB 0.355 42.416 42.059 0.004 0.000 1.012 59 L HN 0.038 nan 8.230 nan 0.000 0.461 60 V N -0.429 119.487 119.914 0.004 0.000 2.318 60 V HA 0.223 4.343 4.120 -0.000 0.000 0.271 60 V C 0.638 176.735 176.094 0.005 0.000 1.030 60 V CA -1.366 60.938 62.300 0.006 0.000 0.844 60 V CB 0.709 32.536 31.823 0.006 0.000 1.015 60 V HN 0.124 nan 8.190 nan 0.000 0.460 61 K N 3.735 124.139 120.400 0.007 0.000 2.405 61 K HA 0.050 4.370 4.320 -0.000 0.000 0.273 61 K C 1.030 177.634 176.600 0.006 0.000 1.116 61 K CA 0.107 56.398 56.287 0.007 0.000 1.155 61 K CB 0.260 32.766 32.500 0.009 0.000 0.858 61 K HN 0.693 nan 8.250 nan 0.000 0.477 62 I N 3.954 124.526 120.570 0.003 0.000 2.700 62 I HA -0.238 3.932 4.170 -0.000 0.000 0.261 62 I C 1.660 177.776 176.117 -0.001 0.000 1.219 62 I CA 0.538 61.838 61.300 -0.001 0.000 1.463 62 I CB -0.224 37.773 38.000 -0.005 0.000 1.092 62 I HN 0.493 nan 8.210 nan 0.000 0.452 63 R N 0.732 121.234 120.500 0.005 0.000 2.285 63 R HA -0.052 4.288 4.340 -0.000 0.000 0.213 63 R C 2.200 178.509 176.300 0.015 0.000 1.068 63 R CA 1.188 57.293 56.100 0.009 0.000 1.004 63 R CB -1.156 29.152 30.300 0.014 0.000 0.873 63 R HN 0.507 nan 8.270 nan 0.000 0.467 64 S N -0.270 115.440 115.700 0.016 0.000 2.483 64 S HA 0.121 4.591 4.470 -0.000 0.000 0.221 64 S C 1.168 175.786 174.600 0.029 0.000 1.030 64 S CA -0.387 57.830 58.200 0.028 0.000 0.925 64 S CB -0.098 63.117 63.200 0.026 0.000 0.795 64 S HN 0.279 nan 8.310 nan 0.000 0.511 65 I N 3.001 123.577 120.570 0.011 0.000 2.593 65 I HA 0.109 4.279 4.170 -0.000 0.000 0.304 65 I C -0.428 175.671 176.117 -0.029 0.000 1.176 65 I CA 0.068 61.369 61.300 0.002 0.000 1.533 65 I CB -0.165 37.830 38.000 -0.007 0.000 1.492 65 I HN 0.261 nan 8.210 nan 0.000 0.704 66 E N 6.174 126.371 120.200 -0.005 0.000 2.070 66 E HA 0.005 4.355 4.350 -0.000 0.000 0.282 66 E C 0.266 176.684 176.600 -0.302 0.000 1.104 66 E CA -0.156 56.169 56.400 -0.125 0.000 0.876 66 E CB 1.028 30.823 29.700 0.158 0.000 1.055 66 E HN 0.445 nan 8.360 nan 0.000 0.401 67 K N 2.581 122.754 120.400 -0.378 0.000 2.391 67 K HA 0.154 4.474 4.320 -0.000 0.000 0.197 67 K C -0.004 176.325 176.600 -0.452 0.000 1.087 67 K CA 0.225 56.324 56.287 -0.314 0.000 1.012 67 K CB 0.668 33.079 32.500 -0.149 0.000 0.925 67 K HN 0.432 nan 8.250 nan 0.000 0.547 68 I N -0.706 119.495 120.570 -0.616 0.000 2.499 68 I HA 0.487 4.657 4.170 -0.000 0.000 0.288 68 I C -1.119 174.644 176.117 -0.591 0.000 1.048 68 I CA -0.892 60.141 61.300 -0.446 0.000 1.062 68 I CB 0.872 38.782 38.000 -0.151 0.000 1.238 68 I HN -0.257 nan 8.210 nan 0.000 0.426 69 F N 3.118 123.100 119.950 0.054 0.000 2.532 69 F HA 0.538 5.065 4.527 -0.000 0.000 0.321 69 F C 0.607 176.407 175.800 -0.001 0.000 1.089 69 F CA -0.644 57.367 58.000 0.017 0.000 0.926 69 F CB 1.802 40.794 39.000 -0.014 0.000 1.168 69 F HN 0.576 nan 8.300 nan 0.000 0.459 70 Q N 1.805 121.670 119.800 0.108 0.000 2.259 70 Q HA 0.393 4.733 4.340 -0.000 0.000 0.246 70 Q C -0.249 175.735 176.000 -0.026 0.000 0.920 70 Q CA -0.201 55.544 55.803 -0.096 0.000 0.895 70 Q CB 0.939 29.427 28.738 -0.417 0.000 1.220 70 Q HN 0.640 nan 8.270 nan 0.000 0.439 71 I N 0.847 121.391 120.570 -0.043 0.000 4.433 71 I HA 0.327 4.497 4.170 -0.000 0.000 0.322 71 I C -0.064 176.045 176.117 -0.015 0.000 1.284 71 I CA 0.452 61.737 61.300 -0.025 0.000 1.269 71 I CB 0.207 38.195 38.000 -0.019 0.000 1.219 71 I HN 0.585 nan 8.210 nan 0.000 0.436 72 D N -0.273 120.121 120.400 -0.011 0.000 2.665 72 D HA 0.159 4.799 4.640 -0.000 0.000 0.287 72 D C -0.304 176.064 176.300 0.113 0.000 1.266 72 D CA -0.289 53.766 54.000 0.092 0.000 0.830 72 D CB 1.507 42.459 40.800 0.254 0.000 1.356 72 D HN -0.240 nan 8.370 nan 0.000 0.437 73 D N -1.052 119.456 120.400 0.181 0.000 2.315 73 D HA -0.160 4.480 4.640 -0.000 0.000 0.211 73 D C 1.174 177.603 176.300 0.214 0.000 0.977 73 D CA 1.432 55.506 54.000 0.122 0.000 0.894 73 D CB 0.132 40.970 40.800 0.063 0.000 0.910 73 D HN 0.374 nan 8.370 nan 0.000 0.490 74 H N -2.731 116.357 119.070 0.029 0.000 3.535 74 H HA 0.342 4.898 4.556 -0.000 0.000 0.260 74 H C -0.445 174.931 175.328 0.080 0.000 1.173 74 H CA -0.064 56.023 56.048 0.064 0.000 1.168 74 H CB -0.053 29.738 29.762 0.048 0.000 1.568 74 H HN -0.095 nan 8.280 nan 0.000 0.602 75 V N 1.231 120.970 119.914 -0.291 0.000 2.733 75 V HA 0.782 4.902 4.120 -0.000 0.000 0.306 75 V C -0.445 175.604 176.094 -0.075 0.000 1.084 75 V CA -0.254 61.880 62.300 -0.277 0.000 0.905 75 V CB 1.440 32.948 31.823 -0.525 0.000 1.010 75 V HN 0.749 nan 8.190 nan 0.000 0.424 76 A N 3.355 126.196 122.820 0.034 0.000 2.569 76 A HA 1.082 5.402 4.320 -0.000 0.000 0.290 76 A C -0.715 176.931 177.584 0.102 0.000 1.136 76 A CA -0.168 51.924 52.037 0.092 0.000 0.710 76 A CB 2.133 21.269 19.000 0.227 0.000 1.303 76 A HN 1.730 nan 8.150 nan 0.000 0.413 77 A N -0.578 122.314 122.820 0.120 0.000 2.515 77 A HA 0.942 5.262 4.320 -0.000 0.000 0.296 77 A C -0.376 177.269 177.584 0.101 0.000 1.094 77 A CA -0.045 52.056 52.037 0.107 0.000 0.718 77 A CB 1.430 20.489 19.000 0.099 0.000 1.307 77 A HN 2.478 nan 8.150 nan 0.000 0.408 78 A N 0.521 123.379 122.820 0.064 0.000 2.365 78 A HA 0.819 5.139 4.320 -0.000 0.000 0.318 78 A C 0.302 177.910 177.584 0.040 0.000 1.091 78 A CA 0.096 52.138 52.037 0.009 0.000 0.763 78 A CB 0.685 19.676 19.000 -0.015 0.000 1.248 78 A HN 1.567 nan 8.150 nan 0.000 0.442 79 T N -0.904 113.667 114.554 0.027 0.000 2.849 79 T HA 0.781 5.131 4.350 -0.000 0.000 0.276 79 T C 0.147 174.867 174.700 0.033 0.000 0.971 79 T CA -0.204 61.938 62.100 0.071 0.000 0.949 79 T CB 1.349 70.308 68.868 0.152 0.000 1.093 79 T HN 1.966 nan 8.240 nan 0.000 0.545 80 S N -0.846 114.881 115.700 0.044 0.000 2.615 80 S HA 0.530 5.000 4.470 -0.000 0.000 0.333 80 S C -0.302 174.323 174.600 0.041 0.000 0.834 80 S CA 0.263 58.482 58.200 0.031 0.000 0.788 80 S CB 0.098 63.310 63.200 0.019 0.000 1.061 80 S HN 2.045 nan 8.310 nan 0.000 0.497 81 G N 3.037 111.862 108.800 0.041 0.000 2.480 81 G HA2 0.210 4.170 3.960 -0.000 0.000 0.109 81 G HA3 0.210 4.170 3.960 -0.000 0.000 0.109 81 G C -1.700 173.230 174.900 0.049 0.000 1.172 81 G CA -0.136 44.994 45.100 0.050 0.000 1.091 81 G HN 1.449 nan 8.290 nan 0.000 0.464 82 L N 0.571 121.829 121.223 0.057 0.000 2.334 82 L HA 0.730 5.069 4.340 -0.000 0.000 0.275 82 L C 1.419 178.321 176.870 0.052 0.000 1.036 82 L CA -0.750 54.122 54.840 0.053 0.000 0.807 82 L CB 0.679 42.773 42.059 0.058 0.000 1.231 82 L HN 0.367 nan 8.230 nan 0.000 0.438 83 V N 2.025 121.970 119.914 0.052 0.000 3.041 83 V HA -0.119 4.001 4.120 -0.000 0.000 0.260 83 V C 2.513 178.630 176.094 0.038 0.000 1.105 83 V CA 1.639 63.976 62.300 0.061 0.000 1.125 83 V CB 0.211 32.078 31.823 0.074 0.000 0.730 83 V HN 1.037 nan 8.190 nan 0.000 0.479 84 A N 0.680 123.520 122.820 0.033 0.000 1.842 84 A HA -0.271 4.048 4.320 -0.000 0.000 0.217 84 A C 1.785 179.367 177.584 -0.003 0.000 1.206 84 A CA 2.340 54.391 52.037 0.023 0.000 0.630 84 A CB -0.782 18.244 19.000 0.044 0.000 0.839 84 A HN 0.542 nan 8.150 nan 0.000 0.447 85 D N -0.092 120.315 120.400 0.012 0.000 2.378 85 D HA 0.263 4.903 4.640 -0.000 0.000 0.227 85 D C 1.698 177.916 176.300 -0.136 0.000 1.012 85 D CA 0.829 54.795 54.000 -0.057 0.000 0.905 85 D CB -0.191 40.654 40.800 0.075 0.000 0.895 85 D HN 0.459 nan 8.370 nan 0.000 0.532 86 A N 1.185 123.973 122.820 -0.053 0.000 1.823 86 A HA -0.139 4.181 4.320 -0.000 0.000 0.214 86 A C 2.138 179.635 177.584 -0.144 0.000 1.225 86 A CA 0.877 52.899 52.037 -0.026 0.000 0.604 86 A CB -0.361 18.704 19.000 0.108 0.000 0.878 86 A HN 0.049 nan 8.150 nan 0.000 0.450 87 R N -0.246 120.154 120.500 -0.166 0.000 2.115 87 R HA -0.211 4.129 4.340 -0.000 0.000 0.239 87 R C 2.148 178.265 176.300 -0.306 0.000 1.133 87 R CA 2.345 58.247 56.100 -0.329 0.000 0.935 87 R CB -1.341 28.827 30.300 -0.219 0.000 0.853 87 R HN 0.577 nan 8.270 nan 0.000 0.433 88 V N -0.049 119.726 119.914 -0.233 0.000 2.250 88 V HA -0.290 3.830 4.120 -0.000 0.000 0.253 88 V C 2.205 178.108 176.094 -0.319 0.000 1.065 88 V CA 2.085 64.241 62.300 -0.239 0.000 1.039 88 V CB -0.946 30.753 31.823 -0.208 0.000 0.647 88 V HN 0.146 nan 8.190 nan 0.000 0.446 89 L N 0.409 121.375 121.223 -0.427 0.000 2.191 89 L HA -0.037 4.303 4.340 -0.000 0.000 0.212 89 L C 2.336 179.040 176.870 -0.277 0.000 1.103 89 L CA 2.322 56.905 54.840 -0.428 0.000 0.769 89 L CB -0.831 40.924 42.059 -0.507 0.000 0.908 89 L HN 0.684 nan 8.230 nan 0.000 0.438 90 I N -2.850 117.548 120.570 -0.287 0.000 2.235 90 I HA -0.054 4.116 4.170 -0.000 0.000 0.241 90 I C 1.286 177.261 176.117 -0.236 0.000 1.085 90 I CA 1.244 62.383 61.300 -0.268 0.000 1.378 90 I CB -0.850 36.910 38.000 -0.398 0.000 1.076 90 I HN -0.081 nan 8.210 nan 0.000 0.415 91 D N 0.525 120.765 120.400 -0.267 0.000 2.413 91 D HA -0.066 4.574 4.640 -0.000 0.000 0.262 91 D C 1.604 177.824 176.300 -0.134 0.000 1.254 91 D CA 0.559 54.450 54.000 -0.183 0.000 0.942 91 D CB -0.140 40.557 40.800 -0.171 0.000 0.937 91 D HN 0.442 nan 8.370 nan 0.000 0.508 92 R N -0.685 119.732 120.500 -0.138 0.000 2.650 92 R HA 0.317 4.657 4.340 -0.000 0.000 0.212 92 R C 1.504 177.754 176.300 -0.084 0.000 0.904 92 R CA 0.800 56.838 56.100 -0.102 0.000 1.021 92 R CB -0.403 29.824 30.300 -0.122 0.000 1.519 92 R HN -0.086 nan 8.270 nan 0.000 0.639 93 A N 1.366 124.124 122.820 -0.103 0.000 1.873 93 A HA -0.009 4.311 4.320 -0.000 0.000 0.215 93 A C 1.981 179.532 177.584 -0.055 0.000 1.186 93 A CA 1.373 53.365 52.037 -0.074 0.000 0.616 93 A CB -0.496 18.457 19.000 -0.079 0.000 0.823 93 A HN 0.321 nan 8.150 nan 0.000 0.442 94 R N -1.307 119.151 120.500 -0.071 0.000 2.226 94 R HA -0.173 4.167 4.340 -0.000 0.000 0.246 94 R C 1.835 178.117 176.300 -0.030 0.000 1.161 94 R CA 1.377 57.445 56.100 -0.053 0.000 0.997 94 R CB -0.421 29.833 30.300 -0.077 0.000 0.870 94 R HN 0.470 nan 8.270 nan 0.000 0.465 95 L N 0.177 121.380 121.223 -0.032 0.000 2.062 95 L HA -0.042 4.298 4.340 -0.000 0.000 0.202 95 L C 1.924 178.801 176.870 0.013 0.000 1.079 95 L CA 1.586 56.419 54.840 -0.012 0.000 0.755 95 L CB -0.423 41.625 42.059 -0.020 0.000 0.913 95 L HN -0.101 nan 8.230 nan 0.000 0.445 96 E N -0.572 119.633 120.200 0.009 0.000 2.394 96 E HA -0.220 4.130 4.350 -0.000 0.000 0.202 96 E C 1.888 178.526 176.600 0.064 0.000 1.029 96 E CA 1.083 57.505 56.400 0.036 0.000 0.855 96 E CB -0.080 29.630 29.700 0.017 0.000 0.770 96 E HN 0.535 nan 8.360 nan 0.000 0.527 97 A N -0.363 122.483 122.820 0.043 0.000 1.903 97 A HA -0.071 4.249 4.320 -0.000 0.000 0.213 97 A C 1.919 179.572 177.584 0.114 0.000 1.185 97 A CA 0.683 52.756 52.037 0.060 0.000 0.628 97 A CB -0.058 18.960 19.000 0.030 0.000 0.830 97 A HN 0.099 nan 8.150 nan 0.000 0.446 98 Q N -0.291 119.558 119.800 0.082 0.000 2.331 98 Q HA 0.125 4.465 4.340 -0.000 0.000 0.203 98 Q C 1.950 178.005 176.000 0.092 0.000 0.944 98 Q CA 0.552 56.404 55.803 0.082 0.000 0.892 98 Q CB -0.271 28.492 28.738 0.042 0.000 0.983 98 Q HN 0.741 nan 8.270 nan 0.000 0.482 99 I N -0.086 120.540 120.570 0.093 0.000 2.142 99 I HA -0.336 3.834 4.170 -0.000 0.000 0.240 99 I C 2.276 178.464 176.117 0.119 0.000 1.078 99 I CA 1.469 62.816 61.300 0.079 0.000 1.343 99 I CB -0.357 37.689 38.000 0.076 0.000 1.046 99 I HN 0.162 nan 8.210 nan 0.000 0.405 100 Y N 1.519 121.861 120.300 0.070 0.000 2.128 100 Y HA -0.295 4.255 4.550 -0.000 0.000 0.284 100 Y C 2.689 178.698 175.900 0.181 0.000 1.154 100 Y CA 1.622 59.819 58.100 0.161 0.000 1.149 100 Y CB -0.217 38.345 38.460 0.170 0.000 0.976 100 Y HN -0.029 nan 8.280 nan 0.000 0.505 101 R N 0.620 121.348 120.500 0.380 0.000 2.341 101 R HA -0.133 4.207 4.340 -0.000 0.000 0.213 101 R C 1.898 178.253 176.300 0.091 0.000 1.082 101 R CA 1.220 57.468 56.100 0.246 0.000 1.017 101 R CB -0.322 30.087 30.300 0.182 0.000 0.860 101 R HN 0.629 nan 8.270 nan 0.000 0.473 102 L N -0.710 120.535 121.223 0.038 0.000 2.537 102 L HA 0.127 4.467 4.340 -0.000 0.000 0.224 102 L C 0.826 177.631 176.870 -0.109 0.000 1.065 102 L CA 0.636 55.463 54.840 -0.023 0.000 0.860 102 L CB 0.534 42.584 42.059 -0.015 0.000 1.086 102 L HN 0.010 nan 8.230 nan 0.000 0.482 103 T N -2.974 111.449 114.554 -0.218 0.000 3.287 103 T HA 0.262 4.612 4.350 -0.000 0.000 0.253 103 T C 0.062 174.290 174.700 -0.785 0.000 0.975 103 T CA -0.133 61.695 62.100 -0.452 0.000 0.912 103 T CB -0.101 68.452 68.868 -0.525 0.000 1.071 103 T HN 0.435 nan 8.240 nan 0.000 0.578 104 Y N -0.528 119.645 120.300 -0.212 0.000 2.579 104 Y HA 0.398 4.948 4.550 -0.000 0.000 0.291 104 Y C 1.945 177.771 175.900 -0.124 0.000 1.029 104 Y CA -0.108 57.857 58.100 -0.225 0.000 0.989 104 Y CB -0.094 38.096 38.460 -0.450 0.000 1.392 104 Y HN 0.314 nan 8.280 nan 0.000 0.557 105 G N 0.536 109.383 108.800 0.079 0.000 2.254 105 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.225 105 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.225 105 G C 0.064 175.017 174.900 0.088 0.000 1.003 105 G CA 0.057 45.194 45.100 0.063 0.000 0.622 105 G HN 0.263 nan 8.290 nan 0.000 0.507 106 E N 1.822 122.100 120.200 0.131 0.000 2.299 106 E HA 0.270 4.620 4.350 -0.000 0.000 0.272 106 E C 0.097 176.844 176.600 0.246 0.000 1.043 106 E CA -0.239 56.267 56.400 0.177 0.000 0.895 106 E CB 0.449 30.280 29.700 0.218 0.000 1.011 106 E HN 0.470 nan 8.360 nan 0.000 0.432 107 E N 2.947 123.193 120.200 0.077 0.000 2.752 107 E HA -0.116 4.234 4.350 -0.000 0.000 0.241 107 E C 0.325 176.979 176.600 0.089 0.000 1.016 107 E CA 0.170 56.551 56.400 -0.033 0.000 0.952 107 E CB 0.204 29.692 29.700 -0.353 0.000 0.921 107 E HN 0.458 nan 8.360 nan 0.000 0.515 108 I N 2.772 123.408 120.570 0.110 0.000 2.845 108 I HA -0.116 4.054 4.170 -0.000 0.000 0.296 108 I C 0.508 176.501 176.117 -0.207 0.000 1.216 108 I CA 0.382 61.491 61.300 -0.318 0.000 1.438 108 I CB 0.685 38.432 38.000 -0.422 0.000 1.342 108 I HN 0.337 nan 8.210 nan 0.000 0.577 109 S N 6.349 121.835 115.700 -0.356 0.000 2.537 109 S HA 0.132 4.602 4.470 -0.000 0.000 0.286 109 S C 1.205 175.727 174.600 -0.130 0.000 1.299 109 S CA -0.416 57.697 58.200 -0.146 0.000 1.067 109 S CB 0.396 63.516 63.200 -0.134 0.000 0.864 109 S HN 0.590 nan 8.310 nan 0.000 0.494 110 I N 3.789 124.338 120.570 -0.035 0.000 2.286 110 I HA -0.134 4.036 4.170 -0.000 0.000 0.248 110 I C 2.524 178.566 176.117 -0.126 0.000 1.115 110 I CA 1.360 62.639 61.300 -0.035 0.000 1.392 110 I CB -0.428 37.627 38.000 0.091 0.000 1.065 110 I HN 0.757 nan 8.210 nan 0.000 0.418 111 E N 0.798 120.934 120.200 -0.106 0.000 2.204 111 E HA -0.223 4.127 4.350 -0.000 0.000 0.195 111 E C 2.236 178.667 176.600 -0.282 0.000 0.990 111 E CA 1.155 57.378 56.400 -0.295 0.000 0.821 111 E CB 0.192 29.843 29.700 -0.081 0.000 0.750 111 E HN 0.292 nan 8.360 nan 0.000 0.477 112 M N 0.097 119.575 119.600 -0.205 0.000 2.216 112 M HA -0.050 4.430 4.480 -0.000 0.000 0.264 112 M C 2.223 178.408 176.300 -0.190 0.000 1.080 112 M CA 0.656 55.844 55.300 -0.187 0.000 1.153 112 M CB -1.215 31.256 32.600 -0.215 0.000 1.356 112 M HN 0.223 nan 8.290 nan 0.000 0.432 113 L N 0.938 122.033 121.223 -0.213 0.000 1.997 113 L HA -0.165 4.175 4.340 -0.000 0.000 0.216 113 L C 2.353 179.133 176.870 -0.150 0.000 1.074 113 L CA 2.533 57.274 54.840 -0.165 0.000 0.763 113 L CB -1.369 40.602 42.059 -0.147 0.000 0.890 113 L HN 0.261 nan 8.230 nan 0.000 0.434 114 A N -0.663 122.030 122.820 -0.212 0.000 1.835 114 A HA -0.238 4.082 4.320 -0.000 0.000 0.215 114 A C 2.301 179.766 177.584 -0.198 0.000 1.199 114 A CA 1.903 53.801 52.037 -0.231 0.000 0.615 114 A CB -0.715 18.028 19.000 -0.429 0.000 0.838 114 A HN 0.492 nan 8.150 nan 0.000 0.444 115 K N -0.651 119.603 120.400 -0.242 0.000 2.304 115 K HA -0.260 4.060 4.320 -0.000 0.000 0.204 115 K C 2.023 178.572 176.600 -0.085 0.000 1.044 115 K CA 1.809 58.002 56.287 -0.156 0.000 0.932 115 K CB -0.091 32.322 32.500 -0.146 0.000 0.735 115 K HN 0.392 nan 8.250 nan 0.000 0.468 116 K N 1.652 122.003 120.400 -0.082 0.000 1.991 116 K HA -0.075 4.245 4.320 -0.000 0.000 0.208 116 K C 1.834 178.421 176.600 -0.022 0.000 1.038 116 K CA 1.075 57.339 56.287 -0.038 0.000 0.943 116 K CB -0.311 32.168 32.500 -0.034 0.000 0.736 116 K HN 0.103 nan 8.250 nan 0.000 0.440 117 I N 0.086 120.635 120.570 -0.036 0.000 3.083 117 I HA -0.138 4.032 4.170 -0.000 0.000 0.273 117 I C 1.750 177.866 176.117 -0.002 0.000 1.297 117 I CA 1.159 62.444 61.300 -0.026 0.000 1.452 117 I CB -1.680 36.286 38.000 -0.058 0.000 1.078 117 I HN 0.246 nan 8.210 nan 0.000 0.484 118 C N 1.431 120.723 119.300 -0.014 0.000 2.492 118 C HA -0.051 4.409 4.460 -0.000 0.000 0.279 118 C C 2.376 177.385 174.990 0.031 0.000 1.335 118 C CA 0.767 59.789 59.018 0.006 0.000 1.734 118 C CB -0.688 27.035 27.740 -0.029 0.000 2.027 118 C HN 0.524 nan 8.230 nan 0.000 0.496 119 D N 1.021 121.434 120.400 0.021 0.000 2.077 119 D HA -0.107 4.533 4.640 -0.000 0.000 0.193 119 D C 1.923 178.266 176.300 0.071 0.000 0.989 119 D CA 1.494 55.519 54.000 0.041 0.000 0.831 119 D CB -0.579 40.239 40.800 0.031 0.000 0.979 119 D HN 0.471 nan 8.370 nan 0.000 0.449 120 I N 0.756 121.368 120.570 0.070 0.000 2.253 120 I HA -0.427 3.743 4.170 -0.000 0.000 0.234 120 I C 2.438 178.637 176.117 0.137 0.000 0.978 120 I CA 1.751 63.113 61.300 0.103 0.000 1.271 120 I CB -0.471 37.577 38.000 0.079 0.000 0.978 120 I HN 0.019 nan 8.210 nan 0.000 0.394 121 K N 0.274 120.761 120.400 0.145 0.000 2.059 121 K HA -0.292 4.028 4.320 -0.000 0.000 0.212 121 K C 2.288 178.950 176.600 0.104 0.000 1.050 121 K CA 1.896 58.283 56.287 0.166 0.000 0.927 121 K CB -0.253 32.369 32.500 0.203 0.000 0.714 121 K HN 0.313 nan 8.250 nan 0.000 0.447 122 Q N 0.281 120.147 119.800 0.109 0.000 2.096 122 Q HA -0.172 4.168 4.340 -0.000 0.000 0.204 122 Q C 1.912 178.001 176.000 0.149 0.000 0.982 122 Q CA 2.007 57.876 55.803 0.110 0.000 0.850 122 Q CB -0.251 28.542 28.738 0.092 0.000 0.901 122 Q HN 0.391 nan 8.270 nan 0.000 0.422 123 A N -0.209 122.714 122.820 0.172 0.000 1.902 123 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 123 A C 1.915 179.661 177.584 0.269 0.000 1.181 123 A CA 1.268 53.438 52.037 0.222 0.000 0.623 123 A CB -1.196 17.862 19.000 0.098 0.000 0.818 123 A HN 0.556 nan 8.150 nan 0.000 0.443 124 Y N 0.647 120.926 120.300 -0.035 0.000 2.651 124 Y HA -0.185 4.365 4.550 -0.000 0.000 0.293 124 Y C 2.586 178.456 175.900 -0.051 0.000 1.151 124 Y CA 1.249 59.274 58.100 -0.125 0.000 1.362 124 Y CB -0.180 38.023 38.460 -0.428 0.000 0.973 124 Y HN 0.348 nan 8.280 nan 0.000 0.561 125 T N -0.643 113.998 114.554 0.145 0.000 2.852 125 T HA -0.167 4.183 4.350 -0.000 0.000 0.256 125 T C 1.380 176.139 174.700 0.099 0.000 1.038 125 T CA 1.347 63.511 62.100 0.108 0.000 1.141 125 T CB -0.097 68.837 68.868 0.110 0.000 0.869 125 T HN 0.490 nan 8.240 nan 0.000 0.439 126 Q N 0.395 120.262 119.800 0.112 0.000 2.189 126 Q HA 0.270 4.610 4.340 -0.000 0.000 0.221 126 Q C -0.665 175.219 176.000 -0.194 0.000 0.848 126 Q CA -0.234 55.559 55.803 -0.017 0.000 1.007 126 Q CB -0.050 28.652 28.738 -0.061 0.000 1.116 126 Q HN 0.467 nan 8.270 nan 0.000 0.481 127 H N -0.181 118.863 119.070 -0.043 0.000 2.524 127 H HA 0.472 5.028 4.556 -0.000 0.000 0.353 127 H C 0.057 175.332 175.328 -0.089 0.000 1.136 127 H CA -0.316 55.686 56.048 -0.076 0.000 1.193 127 H CB 1.810 31.504 29.762 -0.113 0.000 1.558 127 H HN 0.380 nan 8.280 nan 0.000 0.515 128 G N 1.303 110.119 108.800 0.026 0.000 2.097 128 G HA2 0.292 4.252 3.960 -0.000 0.000 0.256 128 G HA3 0.292 4.252 3.960 -0.000 0.000 0.256 128 G C 0.629 175.512 174.900 -0.028 0.000 1.082 128 G CA 0.416 45.511 45.100 -0.009 0.000 0.956 128 G HN 1.050 nan 8.290 nan 0.000 0.420 129 G N -0.341 108.440 108.800 -0.033 0.000 2.540 129 G HA2 0.242 4.202 3.960 -0.000 0.000 0.260 129 G HA3 0.242 4.202 3.960 -0.000 0.000 0.260 129 G C -0.194 174.658 174.900 -0.080 0.000 0.993 129 G CA 0.257 45.331 45.100 -0.042 0.000 1.327 129 G HN 2.107 nan 8.290 nan 0.000 0.485 130 V N 2.755 122.624 119.914 -0.076 0.000 2.934 130 V HA 0.592 4.712 4.120 -0.000 0.000 0.256 130 V C -0.339 175.722 176.094 -0.056 0.000 1.791 130 V CA -0.353 61.881 62.300 -0.109 0.000 0.927 130 V CB 1.502 33.136 31.823 -0.314 0.000 1.354 130 V HN 1.473 nan 8.190 nan 0.000 0.455 131 R N 4.950 125.447 120.500 -0.004 0.000 2.265 131 R HA 0.706 5.046 4.340 -0.000 0.000 0.319 131 R C -2.777 173.526 176.300 0.004 0.000 1.006 131 R CA -1.676 54.439 56.100 0.025 0.000 0.880 131 R CB 1.028 31.358 30.300 0.050 0.000 1.077 131 R HN 0.438 nan 8.270 nan 0.000 0.454 132 P HA -0.082 nan 4.420 nan 0.000 0.267 132 P C -0.743 176.498 177.300 -0.099 0.000 1.201 132 P CA 0.172 63.210 63.100 -0.104 0.000 0.775 132 P CB 0.320 32.025 31.700 0.008 0.000 0.854 133 F N 0.071 120.062 119.950 0.068 0.000 2.459 133 F HA 0.263 4.790 4.527 -0.000 0.000 0.346 133 F C 1.856 177.679 175.800 0.038 0.000 1.128 133 F CA -0.138 57.876 58.000 0.023 0.000 1.268 133 F CB 0.172 39.142 39.000 -0.050 0.000 1.161 133 F HN 0.264 nan 8.300 nan 0.000 0.583 134 G N 1.982 110.929 108.800 0.244 0.000 3.343 134 G HA2 0.416 4.376 3.960 -0.000 0.000 0.264 134 G HA3 0.416 4.376 3.960 -0.000 0.000 0.264 134 G C -1.062 173.912 174.900 0.124 0.000 0.884 134 G CA -0.133 45.057 45.100 0.150 0.000 1.916 134 G HN 0.624 nan 8.290 nan 0.000 0.618 135 V N -0.909 119.082 119.914 0.129 0.000 3.023 135 V HA 0.780 4.900 4.120 -0.000 0.000 0.294 135 V C -1.120 175.023 176.094 0.082 0.000 1.324 135 V CA -0.725 61.627 62.300 0.087 0.000 0.979 135 V CB 1.966 33.821 31.823 0.053 0.000 1.093 135 V HN 0.215 nan 8.190 nan 0.000 0.434 136 S N 5.705 121.444 115.700 0.066 0.000 2.482 136 S HA 0.827 5.297 4.470 -0.000 0.000 0.303 136 S C -0.661 173.975 174.600 0.060 0.000 1.091 136 S CA -0.583 57.656 58.200 0.065 0.000 1.057 136 S CB 1.389 64.627 63.200 0.063 0.000 1.031 136 S HN 0.756 nan 8.310 nan 0.000 0.485 137 L N 3.039 124.301 121.223 0.065 0.000 2.330 137 L HA 0.613 4.953 4.340 -0.000 0.000 0.271 137 L C -0.924 175.996 176.870 0.083 0.000 1.013 137 L CA -0.783 54.097 54.840 0.067 0.000 0.816 137 L CB 1.193 43.285 42.059 0.055 0.000 1.287 137 L HN 0.377 nan 8.230 nan 0.000 0.435 138 L N 3.909 125.179 121.223 0.077 0.000 2.316 138 L HA 0.543 4.883 4.340 -0.000 0.000 0.280 138 L C -0.765 176.160 176.870 0.092 0.000 1.006 138 L CA -0.270 54.622 54.840 0.087 0.000 0.836 138 L CB 1.554 43.645 42.059 0.054 0.000 1.221 138 L HN 0.452 nan 8.230 nan 0.000 0.418 139 I N 3.071 123.718 120.570 0.128 0.000 2.404 139 I HA 0.805 4.975 4.170 -0.000 0.000 0.293 139 I C -0.020 176.181 176.117 0.140 0.000 0.992 139 I CA -0.303 61.072 61.300 0.125 0.000 1.149 139 I CB 1.987 40.062 38.000 0.125 0.000 1.315 139 I HN 0.651 nan 8.210 nan 0.000 0.446 140 A N 3.824 126.697 122.820 0.089 0.000 2.612 140 A HA 0.981 5.301 4.320 -0.000 0.000 0.293 140 A C -0.490 177.112 177.584 0.029 0.000 1.075 140 A CA -0.025 52.047 52.037 0.059 0.000 0.680 140 A CB 1.770 20.789 19.000 0.032 0.000 1.279 140 A HN 0.925 nan 8.150 nan 0.000 0.411 141 G N -0.672 108.136 108.800 0.013 0.000 2.512 141 G HA2 0.490 4.450 3.960 -0.000 0.000 0.186 141 G HA3 0.490 4.450 3.960 -0.000 0.000 0.186 141 G C -1.869 173.045 174.900 0.022 0.000 1.189 141 G CA -0.157 44.937 45.100 -0.009 0.000 0.994 141 G HN 0.854 nan 8.290 nan 0.000 0.506 142 I N 1.975 122.572 120.570 0.045 0.000 2.595 142 I HA 0.280 4.450 4.170 -0.000 0.000 0.275 142 I C -0.987 175.216 176.117 0.144 0.000 1.092 142 I CA -0.739 60.619 61.300 0.096 0.000 1.145 142 I CB 0.675 38.747 38.000 0.120 0.000 1.276 142 I HN 0.438 nan 8.210 nan 0.000 0.497 143 D N 6.830 127.292 120.400 0.103 0.000 2.597 143 D HA 0.056 4.696 4.640 -0.000 0.000 0.228 143 D C 0.138 176.492 176.300 0.090 0.000 1.120 143 D CA 0.330 54.397 54.000 0.112 0.000 1.083 143 D CB -0.086 40.769 40.800 0.092 0.000 1.116 143 D HN 0.309 nan 8.370 nan 0.000 0.487 144 K N 2.695 123.154 120.400 0.097 0.000 4.868 144 K HA -0.270 4.050 4.320 -0.000 0.000 0.314 144 K C 0.235 176.865 176.600 0.050 0.000 0.932 144 K CA 0.371 56.696 56.287 0.063 0.000 0.998 144 K CB -0.776 31.753 32.500 0.049 0.000 1.704 144 K HN 0.456 nan 8.250 nan 0.000 0.426 145 N N -1.282 117.447 118.700 0.049 0.000 2.927 145 N HA -0.213 4.527 4.740 -0.000 0.000 0.215 145 N C -0.010 175.521 175.510 0.034 0.000 0.868 145 N CA 2.082 55.154 53.050 0.037 0.000 1.075 145 N CB -0.572 37.933 38.487 0.029 0.000 0.989 145 N HN 0.729 nan 8.380 nan 0.000 0.609 146 E N 1.016 121.239 120.200 0.038 0.000 2.081 146 E HA 0.665 5.015 4.350 -0.000 0.000 0.276 146 E C -0.714 175.906 176.600 0.032 0.000 0.950 146 E CA -0.287 56.131 56.400 0.031 0.000 0.776 146 E CB 0.702 30.421 29.700 0.032 0.000 1.094 146 E HN 0.358 nan 8.360 nan 0.000 0.402 147 A N 5.624 128.456 122.820 0.021 0.000 2.289 147 A HA 0.664 4.984 4.320 -0.000 0.000 0.298 147 A C -0.220 177.354 177.584 -0.017 0.000 1.208 147 A CA -0.487 51.559 52.037 0.014 0.000 0.845 147 A CB 0.474 19.484 19.000 0.017 0.000 1.125 147 A HN 0.686 nan 8.150 nan 0.000 0.517 148 R N 0.726 121.204 120.500 -0.036 0.000 2.867 148 R HA 0.705 5.045 4.340 -0.000 0.000 0.268 148 R C -1.764 174.423 176.300 -0.190 0.000 1.014 148 R CA -0.870 55.145 56.100 -0.142 0.000 0.946 148 R CB 2.086 32.277 30.300 -0.181 0.000 1.208 148 R HN 0.622 nan 8.270 nan 0.000 0.477 149 L N 1.087 122.083 121.223 -0.377 0.000 2.381 149 L HA 0.643 4.983 4.340 -0.000 0.000 0.268 149 L C -1.798 174.739 176.870 -0.555 0.000 0.997 149 L CA -0.254 54.418 54.840 -0.279 0.000 0.818 149 L CB 1.650 43.632 42.059 -0.129 0.000 1.310 149 L HN 0.457 nan 8.230 nan 0.000 0.416 150 F N 2.142 122.102 119.950 0.016 0.000 2.578 150 F HA 0.519 5.046 4.527 -0.000 0.000 0.311 150 F C -0.377 175.446 175.800 0.040 0.000 1.094 150 F CA -0.570 57.429 58.000 -0.003 0.000 0.923 150 F CB 2.052 41.037 39.000 -0.025 0.000 1.230 150 F HN 0.475 nan 8.300 nan 0.000 0.450 151 E N 1.423 121.776 120.200 0.255 0.000 2.171 151 E HA 0.495 4.845 4.350 -0.000 0.000 0.271 151 E C -1.102 175.583 176.600 0.141 0.000 0.916 151 E CA -0.579 55.945 56.400 0.207 0.000 0.774 151 E CB 1.672 31.562 29.700 0.316 0.000 1.128 151 E HN 0.708 nan 8.360 nan 0.000 0.403 152 T N 1.134 115.753 114.554 0.108 0.000 2.895 152 T HA 0.421 4.771 4.350 -0.000 0.000 0.283 152 T C -0.516 174.231 174.700 0.077 0.000 1.014 152 T CA -0.944 61.200 62.100 0.073 0.000 1.037 152 T CB 1.585 70.484 68.868 0.052 0.000 1.006 152 T HN 0.440 nan 8.240 nan 0.000 0.468 153 D N 1.643 122.084 120.400 0.069 0.000 2.619 153 D HA 0.417 5.057 4.640 -0.000 0.000 0.241 153 D C -2.516 173.832 176.300 0.079 0.000 1.087 153 D CA -2.646 51.397 54.000 0.071 0.000 0.851 153 D CB 1.907 42.744 40.800 0.063 0.000 1.474 153 D HN 0.181 nan 8.370 nan 0.000 0.478 154 P HA 0.017 nan 4.420 nan 0.000 0.315 154 P C -0.811 176.541 177.300 0.085 0.000 1.496 154 P CA 0.809 63.973 63.100 0.107 0.000 0.738 154 P CB -0.560 31.202 31.700 0.104 0.000 1.575 155 S N -2.416 113.330 115.700 0.077 0.000 2.927 155 S HA 0.456 4.926 4.470 -0.000 0.000 0.136 155 S C 0.026 174.662 174.600 0.061 0.000 0.831 155 S CA -0.342 57.901 58.200 0.071 0.000 0.882 155 S CB -0.902 62.337 63.200 0.066 0.000 1.612 155 S HN 0.474 nan 8.310 nan 0.000 0.579 156 G N 0.051 108.885 108.800 0.057 0.000 2.716 156 G HA2 0.445 4.405 3.960 -0.000 0.000 0.686 156 G HA3 0.445 4.405 3.960 -0.000 0.000 0.686 156 G C -0.228 174.692 174.900 0.033 0.000 1.337 156 G CA -0.497 44.626 45.100 0.039 0.000 0.829 156 G HN 2.284 nan 8.290 nan 0.000 0.599 157 A N 0.727 123.556 122.820 0.016 0.000 2.517 157 A HA 0.555 4.875 4.320 -0.000 0.000 0.300 157 A C 0.016 177.600 177.584 0.000 0.000 1.225 157 A CA 0.030 52.078 52.037 0.018 0.000 0.883 157 A CB -0.004 19.019 19.000 0.038 0.000 1.459 157 A HN 1.547 nan 8.150 nan 0.000 0.437 158 L N 3.068 124.289 121.223 -0.003 0.000 2.862 158 L HA 0.253 4.593 4.340 -0.000 0.000 0.240 158 L C -0.017 176.860 176.870 0.011 0.000 1.283 158 L CA 0.313 55.153 54.840 -0.000 0.000 1.117 158 L CB -0.534 41.523 42.059 -0.003 0.000 1.444 158 L HN 0.687 nan 8.230 nan 0.000 0.456 159 I N -1.775 118.794 120.570 -0.003 0.000 2.337 159 I HA 0.302 4.472 4.170 -0.000 0.000 0.285 159 I C -0.013 175.993 176.117 -0.186 0.000 1.041 159 I CA -0.386 60.798 61.300 -0.193 0.000 1.199 159 I CB 1.017 38.800 38.000 -0.361 0.000 1.370 159 I HN 0.147 nan 8.210 nan 0.000 0.470 160 E N 6.616 126.687 120.200 -0.214 0.000 2.014 160 E HA 0.300 4.650 4.350 -0.000 0.000 0.275 160 E C -1.240 175.101 176.600 -0.430 0.000 0.997 160 E CA -0.538 55.604 56.400 -0.429 0.000 0.804 160 E CB 0.742 30.175 29.700 -0.445 0.000 1.090 160 E HN 0.571 nan 8.360 nan 0.000 0.401 161 Y N 2.618 122.802 120.300 -0.195 0.000 2.334 161 Y HA 0.132 4.682 4.550 -0.000 0.000 0.325 161 Y C 1.347 177.120 175.900 -0.212 0.000 1.308 161 Y CA -0.547 57.450 58.100 -0.172 0.000 1.389 161 Y CB 0.857 39.223 38.460 -0.157 0.000 1.328 161 Y HN 0.402 nan 8.280 nan 0.000 0.532 162 K N 0.693 121.087 120.400 -0.011 0.000 2.367 162 K HA 0.501 4.821 4.320 -0.000 0.000 0.194 162 K C -1.271 175.115 176.600 -0.356 0.000 1.027 162 K CA 0.369 56.584 56.287 -0.120 0.000 1.075 162 K CB 0.590 33.082 32.500 -0.014 0.000 0.845 162 K HN 0.629 nan 8.250 nan 0.000 0.529 163 A N -1.198 121.426 122.820 -0.327 0.000 2.538 163 A HA 0.420 4.740 4.320 -0.000 0.000 0.306 163 A C -0.572 176.779 177.584 -0.388 0.000 0.999 163 A CA -0.471 51.344 52.037 -0.369 0.000 0.829 163 A CB 0.264 18.899 19.000 -0.607 0.000 1.143 163 A HN -0.009 nan 8.150 nan 0.000 0.378 164 T N -0.274 114.078 114.554 -0.337 0.000 2.626 164 T HA 1.028 5.378 4.350 -0.000 0.000 0.299 164 T C -1.020 173.520 174.700 -0.266 0.000 1.181 164 T CA 0.635 62.447 62.100 -0.482 0.000 1.053 164 T CB 1.400 69.674 68.868 -0.990 0.000 1.566 164 T HN 2.614 nan 8.240 nan 0.000 0.486 165 A N 0.599 123.274 122.820 -0.243 0.000 2.608 165 A HA 0.815 5.135 4.320 -0.000 0.000 0.292 165 A C -1.641 175.891 177.584 -0.087 0.000 1.066 165 A CA -0.661 51.298 52.037 -0.128 0.000 0.676 165 A CB 0.959 19.892 19.000 -0.112 0.000 1.277 165 A HN 1.252 nan 8.150 nan 0.000 0.413 166 I N -1.889 118.654 120.570 -0.046 0.000 2.894 166 I HA 0.918 5.088 4.170 -0.000 0.000 0.302 166 I C 0.286 176.395 176.117 -0.014 0.000 1.188 166 I CA -0.157 61.132 61.300 -0.019 0.000 1.014 166 I CB 1.991 39.997 38.000 0.009 0.000 1.242 166 I HN 2.195 nan 8.210 nan 0.000 0.430 167 G N 2.964 111.760 108.800 -0.006 0.000 2.460 167 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.207 167 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.207 167 G C 0.397 175.293 174.900 -0.006 0.000 1.170 167 G CA 0.679 45.778 45.100 -0.002 0.000 1.151 167 G HN 1.437 nan 8.290 nan 0.000 0.575 168 S N 0.179 115.875 115.700 -0.007 0.000 2.521 168 S HA 0.058 4.528 4.470 -0.000 0.000 0.246 168 S C 2.091 176.683 174.600 -0.013 0.000 1.059 168 S CA 2.881 61.076 58.200 -0.008 0.000 1.302 168 S CB -1.192 62.002 63.200 -0.009 0.000 1.216 168 S HN 2.386 nan 8.310 nan 0.000 0.421 169 G N 1.175 109.964 108.800 -0.018 0.000 3.581 169 G HA2 0.289 4.249 3.960 -0.000 0.000 0.255 169 G HA3 0.289 4.249 3.960 -0.000 0.000 0.255 169 G C 0.919 175.800 174.900 -0.031 0.000 1.121 169 G CA -0.466 44.620 45.100 -0.023 0.000 1.739 169 G HN 0.491 nan 8.290 nan 0.000 0.646 170 R N 0.875 121.358 120.500 -0.029 0.000 2.127 170 R HA -0.112 4.228 4.340 -0.000 0.000 0.228 170 R C -0.348 175.925 176.300 -0.045 0.000 1.125 170 R CA 1.796 57.872 56.100 -0.040 0.000 0.904 170 R CB -1.058 29.224 30.300 -0.031 0.000 0.831 170 R HN 0.256 nan 8.270 nan 0.000 0.431 171 P HA -0.084 nan 4.420 nan 0.000 0.221 171 P C 1.422 178.701 177.300 -0.035 0.000 1.145 171 P CA 0.890 63.970 63.100 -0.035 0.000 0.795 171 P CB -0.046 31.640 31.700 -0.025 0.000 0.775 172 V N 0.115 120.009 119.914 -0.032 0.000 2.237 172 V HA -0.202 3.918 4.120 -0.000 0.000 0.245 172 V C 2.513 178.585 176.094 -0.036 0.000 1.046 172 V CA 2.478 64.760 62.300 -0.030 0.000 1.007 172 V CB -1.309 30.499 31.823 -0.026 0.000 0.638 172 V HN 0.101 nan 8.190 nan 0.000 0.445 173 V N -3.489 116.397 119.914 -0.046 0.000 3.125 173 V HA 0.102 4.222 4.120 -0.000 0.000 0.249 173 V C 2.045 178.092 176.094 -0.078 0.000 1.113 173 V CA 1.129 63.396 62.300 -0.055 0.000 1.106 173 V CB -0.319 31.471 31.823 -0.055 0.000 0.768 173 V HN 0.421 nan 8.190 nan 0.000 0.468 174 M N 0.584 120.129 119.600 -0.091 0.000 2.706 174 M HA -0.044 4.436 4.480 -0.000 0.000 0.253 174 M C 1.374 177.614 176.300 -0.099 0.000 1.063 174 M CA 1.696 56.921 55.300 -0.126 0.000 1.067 174 M CB -0.099 32.429 32.600 -0.120 0.000 1.423 174 M HN 0.560 nan 8.290 nan 0.000 0.530 175 E N -1.880 118.280 120.200 -0.067 0.000 2.702 175 E HA 0.003 4.353 4.350 -0.000 0.000 0.225 175 E C 1.035 177.615 176.600 -0.033 0.000 0.942 175 E CA -0.064 56.309 56.400 -0.045 0.000 1.210 175 E CB 0.339 30.018 29.700 -0.034 0.000 1.143 175 E HN 0.306 nan 8.360 nan 0.000 0.544 176 L N 0.485 121.686 121.223 -0.037 0.000 2.145 176 L HA 0.096 4.435 4.340 -0.000 0.000 0.201 176 L C 1.709 178.567 176.870 -0.020 0.000 1.075 176 L CA 1.374 56.200 54.840 -0.024 0.000 0.773 176 L CB -0.242 41.802 42.059 -0.024 0.000 0.936 176 L HN 0.016 nan 8.230 nan 0.000 0.451 177 L N 0.461 121.658 121.223 -0.044 0.000 2.013 177 L HA -0.228 4.112 4.340 -0.000 0.000 0.212 177 L C 2.559 179.414 176.870 -0.025 0.000 1.073 177 L CA 1.980 56.791 54.840 -0.049 0.000 0.753 177 L CB -1.057 40.924 42.059 -0.131 0.000 0.890 177 L HN 0.394 nan 8.230 nan 0.000 0.432 178 E N -0.478 119.695 120.200 -0.045 0.000 2.395 178 E HA -0.288 4.062 4.350 -0.000 0.000 0.214 178 E C 1.697 178.306 176.600 0.015 0.000 1.076 178 E CA 1.774 58.162 56.400 -0.020 0.000 0.855 178 E CB 0.077 29.763 29.700 -0.023 0.000 0.745 178 E HN 0.488 nan 8.360 nan 0.000 0.485 179 K N -1.336 119.080 120.400 0.027 0.000 2.446 179 K HA 0.040 4.360 4.320 -0.000 0.000 0.238 179 K C 1.614 178.248 176.600 0.057 0.000 1.193 179 K CA 0.406 56.714 56.287 0.035 0.000 0.782 179 K CB -0.160 32.350 32.500 0.018 0.000 1.506 179 K HN 0.013 nan 8.250 nan 0.000 0.417 180 E N 1.565 121.797 120.200 0.053 0.000 2.511 180 E HA -0.115 4.235 4.350 -0.000 0.000 0.196 180 E C 0.277 176.912 176.600 0.058 0.000 1.066 180 E CA 0.210 56.635 56.400 0.040 0.000 0.871 180 E CB -0.752 28.962 29.700 0.023 0.000 0.863 180 E HN 0.263 nan 8.360 nan 0.000 0.520 181 Y N 2.300 122.587 120.300 -0.021 0.000 2.511 181 Y HA 0.178 4.728 4.550 -0.000 0.000 0.347 181 Y C 0.039 175.930 175.900 -0.015 0.000 1.257 181 Y CA 0.164 58.252 58.100 -0.021 0.000 1.469 181 Y CB 0.548 38.994 38.460 -0.024 0.000 1.353 181 Y HN -0.174 nan 8.280 nan 0.000 0.617 182 R N 3.191 123.109 120.500 -0.971 0.000 2.548 182 R HA 0.159 4.499 4.340 -0.000 0.000 0.280 182 R C -0.888 174.969 176.300 -0.737 0.000 1.061 182 R CA -0.810 54.934 56.100 -0.594 0.000 0.915 182 R CB 1.238 31.347 30.300 -0.319 0.000 1.210 182 R HN 0.621 nan 8.270 nan 0.000 0.442 183 D N 1.383 121.595 120.400 -0.313 0.000 2.413 183 D HA -0.106 4.534 4.640 -0.000 0.000 0.262 183 D C 0.371 176.582 176.300 -0.148 0.000 1.254 183 D CA 1.284 55.198 54.000 -0.144 0.000 0.942 183 D CB 0.193 40.984 40.800 -0.016 0.000 0.937 183 D HN 0.531 nan 8.370 nan 0.000 0.508 184 D N -0.659 119.600 120.400 -0.234 0.000 2.434 184 D HA -0.057 4.583 4.640 -0.000 0.000 0.288 184 D C 0.669 176.870 176.300 -0.166 0.000 1.083 184 D CA -0.371 53.536 54.000 -0.156 0.000 0.903 184 D CB 0.201 40.927 40.800 -0.124 0.000 1.476 184 D HN 0.127 nan 8.370 nan 0.000 0.502 185 I N 1.963 122.377 120.570 -0.261 0.000 3.248 185 I HA 0.043 4.213 4.170 -0.000 0.000 0.344 185 I C 0.739 176.801 176.117 -0.091 0.000 1.190 185 I CA 0.384 61.573 61.300 -0.186 0.000 1.489 185 I CB -0.363 37.491 38.000 -0.244 0.000 1.285 185 I HN 0.156 nan 8.210 nan 0.000 0.516 186 T N 3.663 118.183 114.554 -0.056 0.000 2.865 186 T HA 0.413 4.763 4.350 -0.000 0.000 0.302 186 T C 1.064 175.756 174.700 -0.013 0.000 1.078 186 T CA -0.314 61.768 62.100 -0.030 0.000 0.942 186 T CB 0.574 69.426 68.868 -0.027 0.000 1.387 186 T HN 0.671 nan 8.240 nan 0.000 0.557 187 L N -0.155 121.062 121.223 -0.010 0.000 2.022 187 L HA 0.032 4.372 4.340 -0.000 0.000 0.204 187 L C 2.558 179.422 176.870 -0.011 0.000 1.076 187 L CA 1.402 56.238 54.840 -0.007 0.000 0.749 187 L CB -0.496 41.556 42.059 -0.011 0.000 0.903 187 L HN 0.703 nan 8.230 nan 0.000 0.439 188 D N -0.333 120.058 120.400 -0.015 0.000 2.392 188 D HA -0.172 4.468 4.640 -0.000 0.000 0.228 188 D C 1.713 178.004 176.300 -0.015 0.000 1.003 188 D CA 0.771 54.761 54.000 -0.016 0.000 0.917 188 D CB 0.324 41.115 40.800 -0.016 0.000 0.890 188 D HN 0.427 nan 8.370 nan 0.000 0.532 189 E N -0.242 119.949 120.200 -0.016 0.000 2.166 189 E HA 0.004 4.354 4.350 -0.000 0.000 0.192 189 E C 2.016 178.612 176.600 -0.007 0.000 0.967 189 E CA 0.358 56.746 56.400 -0.018 0.000 0.840 189 E CB 0.208 29.888 29.700 -0.032 0.000 0.795 189 E HN 0.161 nan 8.360 nan 0.000 0.470 190 G N 0.911 109.714 108.800 0.005 0.000 2.777 190 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.211 190 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.211 190 G C 1.336 176.241 174.900 0.008 0.000 1.149 190 G CA 0.219 45.335 45.100 0.026 0.000 0.785 190 G HN 0.231 nan 8.290 nan 0.000 0.536 191 L N 1.039 122.259 121.223 -0.005 0.000 2.012 191 L HA -0.306 4.034 4.340 -0.000 0.000 0.236 191 L C 2.648 179.510 176.870 -0.013 0.000 1.099 191 L CA 2.854 57.686 54.840 -0.014 0.000 0.821 191 L CB -0.600 41.449 42.059 -0.016 0.000 0.918 191 L HN 0.385 nan 8.230 nan 0.000 0.445 192 E N -0.893 119.301 120.200 -0.010 0.000 2.110 192 E HA -0.234 4.116 4.350 -0.000 0.000 0.193 192 E C 2.150 178.747 176.600 -0.006 0.000 0.988 192 E CA 1.097 57.491 56.400 -0.010 0.000 0.804 192 E CB -0.268 29.427 29.700 -0.009 0.000 0.745 192 E HN 0.337 nan 8.360 nan 0.000 0.458 193 L N 1.267 122.492 121.223 0.004 0.000 2.017 193 L HA -0.343 3.997 4.340 -0.000 0.000 0.234 193 L C 2.417 179.287 176.870 -0.001 0.000 1.097 193 L CA 2.482 57.330 54.840 0.014 0.000 0.816 193 L CB -1.215 40.870 42.059 0.043 0.000 0.914 193 L HN 0.154 nan 8.230 nan 0.000 0.444 194 A N -1.189 121.625 122.820 -0.009 0.000 1.930 194 A HA -0.123 4.197 4.320 -0.000 0.000 0.217 194 A C 2.223 179.792 177.584 -0.024 0.000 1.175 194 A CA 1.677 53.700 52.037 -0.023 0.000 0.627 194 A CB -0.730 18.252 19.000 -0.031 0.000 0.815 194 A HN 0.492 nan 8.150 nan 0.000 0.443 195 I N -0.859 119.699 120.570 -0.021 0.000 2.099 195 I HA -0.252 3.918 4.170 -0.000 0.000 0.239 195 I C 2.581 178.687 176.117 -0.019 0.000 1.066 195 I CA 1.803 63.090 61.300 -0.021 0.000 1.324 195 I CB -1.406 36.582 38.000 -0.020 0.000 1.037 195 I HN 0.182 nan 8.210 nan 0.000 0.401 196 T N 0.964 115.509 114.554 -0.015 0.000 2.544 196 T HA -0.298 4.052 4.350 -0.000 0.000 0.264 196 T C 2.057 176.748 174.700 -0.016 0.000 1.096 196 T CA 2.206 64.298 62.100 -0.013 0.000 1.181 196 T CB -0.621 68.241 68.868 -0.009 0.000 0.864 196 T HN 0.525 nan 8.240 nan 0.000 0.415 197 A N 1.400 124.210 122.820 -0.017 0.000 1.870 197 A HA -0.226 4.094 4.320 -0.000 0.000 0.219 197 A C 2.295 179.864 177.584 -0.025 0.000 1.286 197 A CA 2.460 54.484 52.037 -0.022 0.000 0.682 197 A CB -1.436 17.547 19.000 -0.029 0.000 0.844 197 A HN 0.555 nan 8.150 nan 0.000 0.460 198 L N -0.877 120.330 121.223 -0.027 0.000 2.054 198 L HA -0.291 4.049 4.340 -0.000 0.000 0.220 198 L C 2.649 179.505 176.870 -0.023 0.000 1.081 198 L CA 2.679 57.503 54.840 -0.027 0.000 0.780 198 L CB -0.665 41.376 42.059 -0.029 0.000 0.893 198 L HN 0.568 nan 8.230 nan 0.000 0.438 199 T N -0.716 113.826 114.554 -0.020 0.000 2.665 199 T HA -0.314 4.036 4.350 -0.000 0.000 0.268 199 T C 1.793 176.483 174.700 -0.016 0.000 1.035 199 T CA 1.854 63.943 62.100 -0.017 0.000 1.151 199 T CB -0.280 68.579 68.868 -0.015 0.000 0.862 199 T HN 0.354 nan 8.240 nan 0.000 0.438 200 K N 1.004 121.393 120.400 -0.017 0.000 2.127 200 K HA -0.166 4.154 4.320 -0.000 0.000 0.208 200 K C 2.272 178.862 176.600 -0.017 0.000 1.047 200 K CA 1.547 57.824 56.287 -0.016 0.000 0.927 200 K CB -0.272 32.217 32.500 -0.018 0.000 0.716 200 K HN 0.356 nan 8.250 nan 0.000 0.450 201 A N 0.391 123.199 122.820 -0.019 0.000 2.030 201 A HA -0.013 4.307 4.320 -0.000 0.000 0.215 201 A C 0.811 178.385 177.584 -0.016 0.000 1.164 201 A CA 0.457 52.483 52.037 -0.018 0.000 0.697 201 A CB 0.020 19.007 19.000 -0.022 0.000 0.827 201 A HN 0.309 nan 8.150 nan 0.000 0.457 202 N N 0.988 119.679 118.700 -0.016 0.000 2.706 202 N HA 0.229 4.969 4.740 -0.000 0.000 0.240 202 N C -1.297 174.205 175.510 -0.012 0.000 1.039 202 N CA -0.325 52.717 53.050 -0.014 0.000 0.888 202 N CB 0.560 39.038 38.487 -0.014 0.000 1.128 202 N HN 0.149 nan 8.380 nan 0.000 0.512 203 E N 2.016 122.210 120.200 -0.011 0.000 2.383 203 E HA 0.047 4.397 4.350 -0.000 0.000 0.257 203 E C -0.961 175.633 176.600 -0.009 0.000 1.079 203 E CA 0.676 57.071 56.400 -0.010 0.000 0.934 203 E CB -0.023 29.672 29.700 -0.008 0.000 0.978 203 E HN 0.390 nan 8.360 nan 0.000 0.462 204 D N 2.808 123.202 120.400 -0.009 0.000 3.639 204 D HA -0.148 4.492 4.640 -0.000 0.000 0.253 204 D C -1.119 175.175 176.300 -0.010 0.000 1.049 204 D CA 0.578 54.572 54.000 -0.009 0.000 1.059 204 D CB -1.420 39.375 40.800 -0.007 0.000 0.953 204 D HN 0.371 nan 8.370 nan 0.000 0.420 205 I N -0.310 120.254 120.570 -0.011 0.000 2.355 205 I HA 0.248 4.418 4.170 -0.000 0.000 0.288 205 I C 0.936 177.046 176.117 -0.012 0.000 0.999 205 I CA -0.951 60.342 61.300 -0.012 0.000 1.163 205 I CB 1.326 39.317 38.000 -0.015 0.000 1.316 205 I HN -0.171 nan 8.210 nan 0.000 0.454 206 K N 6.692 127.086 120.400 -0.011 0.000 2.511 206 K HA 0.092 4.411 4.320 -0.000 0.000 0.280 206 K C -2.315 174.277 176.600 -0.013 0.000 1.008 206 K CA -1.167 55.113 56.287 -0.011 0.000 1.050 206 K CB 0.106 32.600 32.500 -0.010 0.000 0.889 206 K HN 0.301 nan 8.250 nan 0.000 0.484 207 P HA 0.020 nan 4.420 nan 0.000 0.276 207 P C -0.612 176.679 177.300 -0.014 0.000 1.253 207 P CA 0.158 63.249 63.100 -0.015 0.000 0.766 207 P CB 0.963 32.656 31.700 -0.013 0.000 0.845 208 E N 1.590 121.779 120.200 -0.017 0.000 4.237 208 E HA -0.219 4.131 4.350 -0.000 0.000 0.419 208 E C 0.457 177.046 176.600 -0.017 0.000 0.533 208 E CA 0.942 57.332 56.400 -0.017 0.000 1.471 208 E CB -3.205 26.488 29.700 -0.013 0.000 1.941 208 E HN 0.310 nan 8.360 nan 0.000 0.338 209 N N 0.779 119.469 118.700 -0.017 0.000 2.521 209 N HA 0.135 4.875 4.740 -0.000 0.000 0.188 209 N C -0.153 175.343 175.510 -0.024 0.000 1.146 209 N CA 0.961 54.000 53.050 -0.018 0.000 0.893 209 N CB 0.516 38.994 38.487 -0.015 0.000 0.975 209 N HN 0.507 nan 8.380 nan 0.000 0.451 210 V N -2.936 116.962 119.914 -0.027 0.000 2.914 210 V HA 0.596 4.716 4.120 -0.000 0.000 0.314 210 V C -0.552 175.518 176.094 -0.040 0.000 1.084 210 V CA -1.195 61.085 62.300 -0.034 0.000 0.963 210 V CB 2.151 33.955 31.823 -0.032 0.000 1.025 210 V HN -0.242 nan 8.190 nan 0.000 0.432 211 D N 0.798 121.168 120.400 -0.049 0.000 2.457 211 D HA 0.793 5.433 4.640 -0.000 0.000 0.240 211 D C -1.185 175.075 176.300 -0.067 0.000 1.041 211 D CA -0.155 53.811 54.000 -0.057 0.000 0.861 211 D CB 2.266 43.026 40.800 -0.067 0.000 1.394 211 D HN 0.673 nan 8.370 nan 0.000 0.473 212 V N 1.114 120.981 119.914 -0.078 0.000 2.569 212 V HA 0.473 4.593 4.120 -0.000 0.000 0.301 212 V C -0.783 175.213 176.094 -0.163 0.000 1.044 212 V CA -0.848 61.391 62.300 -0.101 0.000 0.874 212 V CB 1.512 33.284 31.823 -0.085 0.000 1.002 212 V HN 0.682 nan 8.190 nan 0.000 0.424 213 C N 6.298 125.467 119.300 -0.218 0.000 2.383 213 C HA 0.697 5.157 4.460 -0.000 0.000 0.330 213 C C -0.305 174.433 174.990 -0.421 0.000 1.168 213 C CA -0.456 58.294 59.018 -0.446 0.000 1.374 213 C CB 0.452 27.926 27.740 -0.443 0.000 2.014 213 C HN 0.757 nan 8.230 nan 0.000 0.439 214 I N 4.285 124.596 120.570 -0.433 0.000 2.330 214 I HA 0.412 4.582 4.170 -0.000 0.000 0.289 214 I C 0.098 176.098 176.117 -0.195 0.000 1.001 214 I CA -0.104 61.051 61.300 -0.242 0.000 1.193 214 I CB 0.607 38.511 38.000 -0.159 0.000 1.345 214 I HN 0.484 nan 8.210 nan 0.000 0.461 215 I N 6.529 127.045 120.570 -0.091 0.000 2.361 215 I HA 0.168 4.338 4.170 -0.000 0.000 0.282 215 I C 0.253 176.378 176.117 0.014 0.000 1.075 215 I CA -0.426 60.878 61.300 0.006 0.000 1.205 215 I CB 0.502 38.545 38.000 0.072 0.000 1.406 215 I HN 0.634 nan 8.210 nan 0.000 0.481 216 T N 1.629 116.191 114.554 0.014 0.000 2.919 216 T HA 0.053 4.403 4.350 -0.000 0.000 0.302 216 T C 0.970 175.690 174.700 0.034 0.000 1.031 216 T CA -0.568 61.542 62.100 0.016 0.000 1.127 216 T CB 2.483 71.358 68.868 0.011 0.000 0.952 216 T HN 0.283 nan 8.240 nan 0.000 0.540 217 V N 1.640 121.572 119.914 0.030 0.000 3.306 217 V HA 0.004 4.124 4.120 -0.000 0.000 0.264 217 V C 1.542 177.657 176.094 0.035 0.000 1.149 217 V CA 0.839 63.161 62.300 0.037 0.000 1.143 217 V CB -0.713 31.128 31.823 0.030 0.000 0.767 217 V HN 0.773 nan 8.190 nan 0.000 0.476 218 K N 1.914 122.331 120.400 0.027 0.000 2.630 218 K HA 0.099 4.419 4.320 -0.000 0.000 0.204 218 K C 0.256 176.873 176.600 0.028 0.000 1.024 218 K CA 0.917 57.218 56.287 0.023 0.000 1.157 218 K CB -0.403 32.107 32.500 0.016 0.000 0.899 218 K HN 0.883 nan 8.250 nan 0.000 0.501 219 D N -3.375 117.048 120.400 0.038 0.000 3.360 219 D HA 0.017 4.657 4.640 -0.000 0.000 0.383 219 D C 0.015 176.351 176.300 0.060 0.000 1.046 219 D CA 0.188 54.213 54.000 0.043 0.000 0.932 219 D CB -1.012 39.811 40.800 0.039 0.000 1.778 219 D HN -0.019 nan 8.370 nan 0.000 0.293 220 A N 0.355 123.219 122.820 0.072 0.000 2.596 220 A HA -0.158 4.162 4.320 -0.000 0.000 0.300 220 A C 0.298 177.958 177.584 0.127 0.000 1.495 220 A CA 1.690 53.792 52.037 0.107 0.000 0.769 220 A CB -1.276 17.784 19.000 0.101 0.000 1.047 220 A HN 0.618 nan 8.150 nan 0.000 0.436 221 Q N -0.529 119.343 119.800 0.120 0.000 2.331 221 Q HA 0.623 4.963 4.340 -0.000 0.000 0.272 221 Q C -1.329 174.780 176.000 0.181 0.000 1.062 221 Q CA -0.743 55.147 55.803 0.145 0.000 0.806 221 Q CB 1.475 30.276 28.738 0.105 0.000 1.312 221 Q HN 0.882 nan 8.270 nan 0.000 0.431 222 F N 3.709 123.682 119.950 0.037 0.000 2.408 222 F HA 0.658 5.185 4.527 -0.000 0.000 0.344 222 F C -1.014 174.798 175.800 0.019 0.000 1.112 222 F CA -0.379 57.636 58.000 0.026 0.000 1.096 222 F CB 1.018 40.036 39.000 0.030 0.000 1.129 222 F HN 0.472 nan 8.300 nan 0.000 0.486 223 K N 4.498 124.724 120.400 -0.291 0.000 2.435 223 K HA 0.461 4.781 4.320 -0.000 0.000 0.251 223 K C -1.328 175.052 176.600 -0.367 0.000 0.954 223 K CA -0.760 55.416 56.287 -0.184 0.000 0.820 223 K CB 1.525 33.978 32.500 -0.080 0.000 1.292 223 K HN 0.503 nan 8.250 nan 0.000 0.436 224 K N 2.308 122.609 120.400 -0.166 0.000 2.095 224 K HA 0.476 4.796 4.320 -0.000 0.000 0.252 224 K C -0.307 176.233 176.600 -0.100 0.000 0.977 224 K CA -0.600 55.601 56.287 -0.144 0.000 0.900 224 K CB 1.149 33.633 32.500 -0.026 0.000 1.060 224 K HN 0.613 nan 8.250 nan 0.000 0.449 225 I N 4.044 124.559 120.570 -0.091 0.000 2.404 225 I HA 0.233 4.403 4.170 -0.000 0.000 0.293 225 I C -1.873 174.220 176.117 -0.040 0.000 0.992 225 I CA -2.163 59.101 61.300 -0.061 0.000 1.149 225 I CB 2.201 40.163 38.000 -0.063 0.000 1.315 225 I HN 0.321 nan 8.210 nan 0.000 0.446 226 P HA 0.149 nan 4.420 nan 0.000 0.274 226 P C -0.586 176.702 177.300 -0.019 0.000 1.246 226 P CA -0.304 62.785 63.100 -0.018 0.000 0.795 226 P CB 0.849 32.542 31.700 -0.013 0.000 1.006 227 V N 1.991 121.896 119.914 -0.015 0.000 2.715 227 V HA 0.061 4.181 4.120 -0.000 0.000 0.299 227 V C 1.213 177.299 176.094 -0.013 0.000 1.054 227 V CA 0.530 62.822 62.300 -0.014 0.000 1.077 227 V CB 0.024 31.840 31.823 -0.011 0.000 0.972 227 V HN 0.764 nan 8.190 nan 0.000 0.484 228 E N 1.210 121.402 120.200 -0.013 0.000 4.287 228 E HA -0.172 4.178 4.350 -0.000 0.000 0.324 228 E C 1.495 178.086 176.600 -0.014 0.000 0.615 228 E CA 1.270 57.662 56.400 -0.012 0.000 1.912 228 E CB -0.942 28.752 29.700 -0.010 0.000 1.832 228 E HN 0.879 nan 8.360 nan 0.000 0.494 229 E N 0.774 120.964 120.200 -0.016 0.000 2.072 229 E HA 0.020 4.370 4.350 -0.000 0.000 0.191 229 E C 2.390 178.978 176.600 -0.020 0.000 0.985 229 E CA 1.039 57.428 56.400 -0.018 0.000 0.801 229 E CB -0.243 29.444 29.700 -0.022 0.000 0.750 229 E HN 0.482 nan 8.360 nan 0.000 0.452 230 I N 1.223 121.780 120.570 -0.022 0.000 2.208 230 I HA -0.301 3.869 4.170 -0.000 0.000 0.245 230 I C 2.652 178.758 176.117 -0.019 0.000 1.097 230 I CA 1.430 62.716 61.300 -0.023 0.000 1.363 230 I CB -0.253 37.733 38.000 -0.023 0.000 1.051 230 I HN 0.069 nan 8.210 nan 0.000 0.413 231 K N 1.568 121.958 120.400 -0.016 0.000 2.044 231 K HA -0.116 4.204 4.320 -0.000 0.000 0.204 231 K C 1.946 178.538 176.600 -0.013 0.000 1.049 231 K CA 1.091 57.370 56.287 -0.014 0.000 0.945 231 K CB 0.045 32.538 32.500 -0.012 0.000 0.724 231 K HN 0.121 nan 8.250 nan 0.000 0.440 232 K N 0.495 120.888 120.400 -0.013 0.000 2.585 232 K HA -0.054 4.266 4.320 -0.000 0.000 0.194 232 K C 1.252 177.844 176.600 -0.013 0.000 1.037 232 K CA 0.610 56.889 56.287 -0.012 0.000 0.964 232 K CB 0.125 32.618 32.500 -0.011 0.000 0.787 232 K HN 0.229 nan 8.250 nan 0.000 0.488 233 L N -0.551 120.663 121.223 -0.015 0.000 2.920 233 L HA 0.210 4.550 4.340 -0.000 0.000 0.257 233 L C 1.380 178.241 176.870 -0.015 0.000 1.150 233 L CA -0.049 54.782 54.840 -0.015 0.000 0.959 233 L CB 0.480 42.529 42.059 -0.017 0.000 1.321 233 L HN 0.082 nan 8.230 nan 0.000 0.555 234 I N -0.027 120.534 120.570 -0.015 0.000 3.812 234 I HA -0.014 4.156 4.170 -0.000 0.000 0.320 234 I C 1.632 177.742 176.117 -0.012 0.000 1.276 234 I CA 0.297 61.588 61.300 -0.014 0.000 1.164 234 I CB 0.218 38.209 38.000 -0.015 0.000 1.009 234 I HN 0.229 nan 8.210 nan 0.000 0.431 235 E N 1.312 121.505 120.200 -0.011 0.000 2.086 235 E HA -0.066 4.284 4.350 -0.000 0.000 0.190 235 E C 0.673 177.268 176.600 -0.010 0.000 0.975 235 E CA 0.532 56.926 56.400 -0.010 0.000 0.813 235 E CB -0.133 29.562 29.700 -0.010 0.000 0.768 235 E HN 0.411 nan 8.360 nan 0.000 0.457 236 K N 1.623 122.017 120.400 -0.010 0.000 2.360 236 K HA 0.091 4.411 4.320 -0.000 0.000 0.225 236 K C 0.465 177.059 176.600 -0.010 0.000 1.246 236 K CA -0.083 56.198 56.287 -0.010 0.000 1.198 236 K CB 0.242 32.736 32.500 -0.010 0.000 1.348 236 K HN -0.099 nan 8.250 nan 0.000 0.232 237 V N 0.207 120.116 119.914 -0.009 0.000 3.119 237 V HA -0.068 4.052 4.120 -0.000 0.000 0.245 237 V C 0.881 176.969 176.094 -0.009 0.000 1.598 237 V CA 0.212 62.506 62.300 -0.009 0.000 1.116 237 V CB 0.476 32.292 31.823 -0.010 0.000 0.981 237 V HN 0.234 nan 8.190 nan 0.000 0.430 238 K N 1.872 122.267 120.400 -0.008 0.000 2.486 238 K HA 0.030 4.350 4.320 -0.000 0.000 0.194 238 K C 1.420 178.016 176.600 -0.007 0.000 1.033 238 K CA 0.580 56.862 56.287 -0.007 0.000 1.004 238 K CB -0.173 32.323 32.500 -0.007 0.000 0.798 238 K HN 0.635 nan 8.250 nan 0.000 0.495 239 K N -0.261 120.134 120.400 -0.007 0.000 2.446 239 K HA 0.190 4.510 4.320 -0.000 0.000 0.203 239 K C 0.395 176.991 176.600 -0.007 0.000 1.027 239 K CA -0.007 56.276 56.287 -0.007 0.000 1.166 239 K CB 0.468 32.964 32.500 -0.007 0.000 0.869 239 K HN -0.196 nan 8.250 nan 0.000 0.504 240 K N 0.659 121.055 120.400 -0.007 0.000 2.412 240 K HA 0.219 4.539 4.320 -0.000 0.000 0.202 240 K C 0.390 176.986 176.600 -0.007 0.000 1.102 240 K CA 0.073 56.356 56.287 -0.007 0.000 1.027 240 K CB 0.689 33.184 32.500 -0.008 0.000 0.931 240 K HN 0.147 nan 8.250 nan 0.000 0.557 241 L N 2.829 124.047 121.223 -0.007 0.000 2.783 241 L HA 0.231 4.571 4.340 -0.000 0.000 0.235 241 L C -1.189 175.677 176.870 -0.006 0.000 1.260 241 L CA -0.332 54.504 54.840 -0.007 0.000 1.184 241 L CB -0.677 41.379 42.059 -0.007 0.000 1.472 241 L HN 0.083 nan 8.230 nan 0.000 0.426 242 N N 0.116 118.812 118.700 -0.006 0.000 2.571 242 N HA 0.200 4.940 4.740 -0.000 0.000 0.286 242 N C -0.026 175.481 175.510 -0.005 0.000 1.138 242 N CA -0.863 52.184 53.050 -0.005 0.000 0.859 242 N CB 1.117 39.601 38.487 -0.005 0.000 1.414 242 N HN 0.381 nan 8.380 nan 0.000 0.529 243 E N -0.472 119.725 120.200 -0.005 0.000 2.971 243 E HA -0.389 3.961 4.350 -0.000 0.000 0.271 243 E C -0.952 175.645 176.600 -0.005 0.000 1.053 243 E CA 1.547 57.944 56.400 -0.005 0.000 0.817 243 E CB -1.446 28.251 29.700 -0.004 0.000 1.410 243 E HN 0.772 nan 8.360 nan 0.000 0.445 244 E N 0.000 120.197 120.200 -0.005 0.000 2.725 244 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 244 E CA 0.000 56.397 56.400 -0.005 0.000 0.976 244 E CB 0.000 29.697 29.700 -0.006 0.000 0.812 244 E HN 0.000 nan 8.360 nan 0.000 0.440