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_K 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 0.000 176.113 176.117 -0.006 0.000 1.063 13 I CA 0.000 61.290 61.300 -0.017 0.000 1.566 13 I CB 0.000 37.989 38.000 -0.018 0.000 1.214 14 T N 1.664 116.218 114.554 -0.000 0.000 3.259 14 T HA 0.472 4.822 4.350 -0.000 0.000 0.190 14 T C 0.468 175.199 174.700 0.051 0.000 0.797 14 T CA 1.122 63.237 62.100 0.025 0.000 2.302 14 T CB 0.386 69.273 68.868 0.033 0.000 1.952 14 T HN 0.196 nan 8.240 nan 0.000 0.414 15 V N -1.542 118.416 119.914 0.074 0.000 3.279 15 V HA 0.750 4.870 4.120 -0.000 0.000 0.281 15 V C -1.888 174.295 176.094 0.148 0.000 1.601 15 V CA -1.458 60.888 62.300 0.078 0.000 1.044 15 V CB 1.839 33.762 31.823 0.166 0.000 1.205 15 V HN 0.539 nan 8.190 nan 0.000 0.464 16 F N 1.086 120.967 119.950 -0.115 0.000 2.665 16 F HA 0.771 5.298 4.527 -0.000 0.000 0.308 16 F C 0.124 175.819 175.800 -0.175 0.000 1.112 16 F CA 0.400 58.353 58.000 -0.079 0.000 0.972 16 F CB 2.202 41.164 39.000 -0.063 0.000 1.295 16 F HN 1.132 nan 8.300 nan 0.000 0.440 17 S N 3.709 119.153 115.700 -0.426 0.000 2.614 17 S HA 0.496 4.966 4.470 -0.000 0.000 0.265 17 S C -2.304 172.297 174.600 0.002 0.000 1.303 17 S CA -0.901 57.208 58.200 -0.152 0.000 1.000 17 S CB 1.317 64.453 63.200 -0.107 0.000 0.935 17 S HN 0.458 nan 8.310 nan 0.000 0.551 18 P HA 0.236 nan 4.420 nan 0.000 0.255 18 P C -0.893 176.452 177.300 0.074 0.000 1.301 18 P CA 0.275 63.415 63.100 0.067 0.000 0.817 18 P CB -0.323 31.420 31.700 0.071 0.000 1.259 19 E N -2.246 117.995 120.200 0.067 0.000 2.332 19 E HA 0.360 4.710 4.350 -0.000 0.000 0.262 19 E C 0.656 177.275 176.600 0.032 0.000 1.088 19 E CA 0.026 56.461 56.400 0.058 0.000 0.650 19 E CB -0.837 28.889 29.700 0.043 0.000 1.086 19 E HN 0.053 nan 8.360 nan 0.000 0.426 20 G N 0.612 109.435 108.800 0.039 0.000 2.490 20 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.214 20 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.214 20 G C 0.681 175.520 174.900 -0.102 0.000 1.151 20 G CA 0.012 45.119 45.100 0.012 0.000 0.684 20 G HN 0.434 nan 8.290 nan 0.000 0.518 21 R N -0.277 120.137 120.500 -0.142 0.000 2.811 21 R HA 0.827 5.167 4.340 -0.000 0.000 0.237 21 R C -0.020 176.057 176.300 -0.372 0.000 1.231 21 R CA 0.004 55.993 56.100 -0.185 0.000 1.070 21 R CB 0.274 30.500 30.300 -0.123 0.000 1.126 21 R HN 0.369 nan 8.270 nan 0.000 0.540 22 L N 0.896 121.956 121.223 -0.272 0.000 2.562 22 L HA 0.237 4.577 4.340 -0.000 0.000 0.266 22 L C -0.423 176.434 176.870 -0.022 0.000 0.949 22 L CA -0.835 53.825 54.840 -0.300 0.000 0.879 22 L CB 1.067 42.922 42.059 -0.340 0.000 1.278 22 L HN 0.539 nan 8.230 nan 0.000 0.404 23 Y N 1.867 122.094 120.300 -0.121 0.000 1.759 23 Y HA -0.319 4.231 4.550 -0.000 0.000 0.121 23 Y C 2.175 178.168 175.900 0.155 0.000 0.688 23 Y CA 1.653 59.791 58.100 0.063 0.000 0.534 23 Y CB -0.284 38.259 38.460 0.138 0.000 0.694 23 Y HN 0.605 nan 8.280 nan 0.000 0.742 24 Q N -0.294 119.758 119.800 0.421 0.000 2.231 24 Q HA -0.267 4.073 4.340 -0.000 0.000 0.217 24 Q C 2.333 178.458 176.000 0.208 0.000 1.013 24 Q CA 2.238 58.239 55.803 0.330 0.000 0.917 24 Q CB -1.334 27.515 28.738 0.185 0.000 0.968 24 Q HN 0.522 nan 8.270 nan 0.000 0.414 25 V N 1.085 121.068 119.914 0.114 0.000 2.226 25 V HA -0.338 3.782 4.120 -0.000 0.000 0.254 25 V C 2.263 178.366 176.094 0.015 0.000 1.065 25 V CA 2.556 64.886 62.300 0.050 0.000 1.039 25 V CB -0.594 31.238 31.823 0.014 0.000 0.653 25 V HN 0.453 nan 8.190 nan 0.000 0.450 26 E N -1.436 118.721 120.200 -0.070 0.000 2.051 26 E HA -0.225 4.125 4.350 -0.000 0.000 0.192 26 E C 2.150 178.677 176.600 -0.122 0.000 0.991 26 E CA 1.678 57.989 56.400 -0.147 0.000 0.799 26 E CB -0.285 29.253 29.700 -0.270 0.000 0.748 26 E HN 0.734 nan 8.360 nan 0.000 0.449 27 Y N 0.483 120.756 120.300 -0.046 0.000 2.228 27 Y HA -0.282 4.268 4.550 -0.000 0.000 0.285 27 Y C 2.268 178.161 175.900 -0.012 0.000 1.178 27 Y CA 1.199 59.274 58.100 -0.042 0.000 1.202 27 Y CB -0.572 37.855 38.460 -0.054 0.000 0.974 27 Y HN 0.095 nan 8.280 nan 0.000 0.527 28 A N -0.037 122.868 122.820 0.141 0.000 1.898 28 A HA -0.113 4.207 4.320 -0.000 0.000 0.214 28 A C 2.278 179.903 177.584 0.069 0.000 1.183 28 A CA 0.912 53.010 52.037 0.101 0.000 0.622 28 A CB -0.446 18.608 19.000 0.091 0.000 0.824 28 A HN 0.352 nan 8.150 nan 0.000 0.444 29 R N 0.051 120.576 120.500 0.042 0.000 2.143 29 R HA -0.215 4.125 4.340 -0.000 0.000 0.239 29 R C 2.045 178.362 176.300 0.027 0.000 1.126 29 R CA 1.822 57.937 56.100 0.025 0.000 0.927 29 R CB -0.680 29.616 30.300 -0.007 0.000 0.860 29 R HN 0.599 nan 8.270 nan 0.000 0.433 30 E N 0.368 120.579 120.200 0.019 0.000 2.136 30 E HA -0.276 4.074 4.350 -0.000 0.000 0.208 30 E C 2.000 178.621 176.600 0.036 0.000 1.035 30 E CA 1.613 58.027 56.400 0.024 0.000 0.838 30 E CB -0.347 29.375 29.700 0.035 0.000 0.748 30 E HN 0.450 nan 8.360 nan 0.000 0.459 31 A N 0.898 123.749 122.820 0.052 0.000 2.093 31 A HA -0.164 4.156 4.320 -0.000 0.000 0.222 31 A C 2.487 180.098 177.584 0.044 0.000 1.162 31 A CA 1.451 53.519 52.037 0.052 0.000 0.655 31 A CB -0.438 18.601 19.000 0.065 0.000 0.805 31 A HN 0.143 nan 8.150 nan 0.000 0.461 32 V N -0.717 119.222 119.914 0.042 0.000 2.374 32 V HA -0.107 4.013 4.120 -0.000 0.000 0.241 32 V C 2.451 178.559 176.094 0.024 0.000 1.034 32 V CA 1.625 63.946 62.300 0.036 0.000 1.037 32 V CB -0.586 31.261 31.823 0.041 0.000 0.682 32 V HN 0.646 nan 8.190 nan 0.000 0.463 33 R N -0.261 120.250 120.500 0.018 0.000 2.261 33 R HA -0.213 4.127 4.340 -0.000 0.000 0.236 33 R C 2.280 178.585 176.300 0.009 0.000 1.141 33 R CA 1.615 57.720 56.100 0.009 0.000 1.001 33 R CB -0.102 30.201 30.300 0.004 0.000 0.866 33 R HN 0.379 nan 8.270 nan 0.000 0.468 34 R N -0.569 119.940 120.500 0.014 0.000 2.090 34 R HA 0.070 4.410 4.340 -0.000 0.000 0.219 34 R C 1.082 177.389 176.300 0.012 0.000 1.100 34 R CA 0.689 56.797 56.100 0.014 0.000 0.991 34 R CB -0.196 30.116 30.300 0.019 0.000 0.893 34 R HN 0.233 nan 8.270 nan 0.000 0.443 35 G N 0.053 108.863 108.800 0.016 0.000 2.714 35 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.278 35 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.278 35 G C -0.101 174.802 174.900 0.006 0.000 1.288 35 G CA 0.204 45.313 45.100 0.015 0.000 1.027 35 G HN 0.408 nan 8.290 nan 0.000 0.607 36 T N -2.978 111.577 114.554 0.002 0.000 2.856 36 T HA 0.406 4.756 4.350 -0.000 0.000 0.306 36 T C 0.709 175.403 174.700 -0.010 0.000 1.062 36 T CA 0.447 62.542 62.100 -0.007 0.000 1.083 36 T CB 1.094 69.954 68.868 -0.014 0.000 0.984 36 T HN 0.792 nan 8.240 nan 0.000 0.542 37 T N -0.073 114.472 114.554 -0.015 0.000 2.902 37 T HA 0.620 4.970 4.350 -0.000 0.000 0.280 37 T C -0.507 174.178 174.700 -0.025 0.000 0.992 37 T CA -0.160 61.929 62.100 -0.019 0.000 1.015 37 T CB 0.373 69.228 68.868 -0.021 0.000 1.044 37 T HN 1.425 nan 8.240 nan 0.000 0.520 38 A N 2.876 125.680 122.820 -0.027 0.000 2.547 38 A HA 0.634 4.953 4.320 -0.000 0.000 0.298 38 A C -1.218 176.345 177.584 -0.034 0.000 1.062 38 A CA -0.735 51.283 52.037 -0.031 0.000 0.748 38 A CB 0.894 19.876 19.000 -0.030 0.000 1.288 38 A HN 0.825 nan 8.150 nan 0.000 0.396 39 I N 1.709 122.256 120.570 -0.039 0.000 2.509 39 I HA 0.676 4.846 4.170 -0.000 0.000 0.293 39 I C 0.608 176.700 176.117 -0.042 0.000 1.020 39 I CA -0.684 60.587 61.300 -0.048 0.000 1.088 39 I CB 2.471 40.440 38.000 -0.051 0.000 1.267 39 I HN 0.804 nan 8.210 nan 0.000 0.430 40 G N 6.286 115.058 108.800 -0.047 0.000 2.542 40 G HA2 0.830 4.790 3.960 -0.000 0.000 0.311 40 G HA3 0.830 4.790 3.960 -0.000 0.000 0.311 40 G C -1.198 173.664 174.900 -0.063 0.000 1.298 40 G CA -0.420 44.656 45.100 -0.040 0.000 0.973 40 G HN 0.461 nan 8.290 nan 0.000 0.487 41 I N 1.063 121.605 120.570 -0.047 0.000 2.619 41 I HA 0.546 4.716 4.170 -0.000 0.000 0.292 41 I C 0.591 176.701 176.117 -0.012 0.000 1.100 41 I CA -0.884 60.387 61.300 -0.047 0.000 1.043 41 I CB 2.265 40.268 38.000 0.004 0.000 1.239 41 I HN 0.662 nan 8.210 nan 0.000 0.420 42 A N 3.943 126.758 122.820 -0.009 0.000 2.388 42 A HA 0.856 5.176 4.320 -0.000 0.000 0.280 42 A C 0.351 178.011 177.584 0.128 0.000 1.377 42 A CA 0.476 52.533 52.037 0.034 0.000 0.863 42 A CB 0.583 19.587 19.000 0.006 0.000 1.416 42 A HN 1.178 nan 8.150 nan 0.000 0.517 43 C N -3.966 115.398 119.300 0.106 0.000 2.793 43 C HA 0.596 5.056 4.460 -0.000 0.000 0.292 43 C C 0.259 175.275 174.990 0.043 0.000 5.357 43 C CA 0.426 59.497 59.018 0.089 0.000 1.352 43 C CB 0.256 28.028 27.740 0.054 0.000 5.825 43 C HN 1.014 nan 8.230 nan 0.000 0.390 44 K N -0.005 120.407 120.400 0.019 0.000 2.434 44 K HA 0.143 4.463 4.320 -0.000 0.000 0.170 44 K C -0.415 176.188 176.600 0.006 0.000 1.738 44 K CA 0.823 57.116 56.287 0.009 0.000 1.027 44 K CB 0.133 32.633 32.500 -0.001 0.000 1.595 44 K HN 0.700 nan 8.250 nan 0.000 0.546 45 D N -0.464 119.940 120.400 0.006 0.000 2.480 45 D HA 0.241 4.881 4.640 -0.000 0.000 0.243 45 D C 0.831 177.135 176.300 0.007 0.000 1.120 45 D CA 0.772 54.775 54.000 0.004 0.000 0.835 45 D CB 1.715 42.514 40.800 -0.002 0.000 1.204 45 D HN 0.342 nan 8.370 nan 0.000 0.513 46 G N -0.267 108.539 108.800 0.009 0.000 2.452 46 G HA2 0.408 4.368 3.960 -0.000 0.000 0.224 46 G HA3 0.408 4.368 3.960 -0.000 0.000 0.224 46 G C -1.968 172.937 174.900 0.008 0.000 1.208 46 G CA 0.103 45.208 45.100 0.009 0.000 0.946 46 G HN 0.335 nan 8.290 nan 0.000 0.481 47 V N -1.224 118.690 119.914 0.001 0.000 3.177 47 V HA 0.726 4.846 4.120 -0.000 0.000 0.287 47 V C -1.500 174.585 176.094 -0.015 0.000 1.465 47 V CA -0.285 62.013 62.300 -0.003 0.000 1.020 47 V CB 1.754 33.572 31.823 -0.008 0.000 1.152 47 V HN 1.415 nan 8.190 nan 0.000 0.448 48 V N 5.375 125.278 119.914 -0.019 0.000 3.087 48 V HA 0.709 4.829 4.120 -0.000 0.000 0.306 48 V C -1.277 174.798 176.094 -0.032 0.000 1.187 48 V CA -0.677 61.601 62.300 -0.037 0.000 0.999 48 V CB 1.928 33.721 31.823 -0.050 0.000 1.049 48 V HN 0.808 nan 8.190 nan 0.000 0.431 49 L N 1.973 123.172 121.223 -0.040 0.000 2.341 49 L HA 1.026 5.366 4.340 -0.000 0.000 0.267 49 L C -0.076 176.768 176.870 -0.045 0.000 1.009 49 L CA -0.266 54.554 54.840 -0.033 0.000 0.819 49 L CB 1.987 44.037 42.059 -0.014 0.000 1.323 49 L HN 0.998 nan 8.230 nan 0.000 0.425 50 A N 1.620 124.415 122.820 -0.042 0.000 2.566 50 A HA 0.851 5.170 4.320 -0.000 0.000 0.297 50 A C -1.850 175.707 177.584 -0.045 0.000 1.059 50 A CA -0.529 51.481 52.037 -0.046 0.000 0.691 50 A CB 1.622 20.597 19.000 -0.042 0.000 1.282 50 A HN 0.381 nan 8.150 nan 0.000 0.401 51 V N 0.690 120.575 119.914 -0.049 0.000 2.876 51 V HA 0.541 4.661 4.120 -0.000 0.000 0.312 51 V C -0.892 175.177 176.094 -0.041 0.000 1.085 51 V CA -0.572 61.699 62.300 -0.048 0.000 0.945 51 V CB 2.185 33.969 31.823 -0.064 0.000 1.017 51 V HN 0.946 nan 8.190 nan 0.000 0.428 52 D N 2.545 122.924 120.400 -0.035 0.000 2.638 52 D HA 0.258 4.898 4.640 -0.000 0.000 0.245 52 D C 0.465 176.749 176.300 -0.026 0.000 1.176 52 D CA -0.479 53.504 54.000 -0.028 0.000 0.996 52 D CB 0.084 40.869 40.800 -0.024 0.000 1.012 52 D HN 0.439 nan 8.370 nan 0.000 0.515 53 R N 1.292 121.775 120.500 -0.029 0.000 2.566 53 R HA 0.067 4.407 4.340 -0.000 0.000 0.273 53 R C 0.617 176.908 176.300 -0.016 0.000 0.981 53 R CA 0.367 56.453 56.100 -0.024 0.000 1.091 53 R CB 0.506 30.792 30.300 -0.024 0.000 0.924 53 R HN 0.229 nan 8.270 nan 0.000 0.411 54 R N 3.419 123.912 120.500 -0.011 0.000 3.752 54 R HA 0.185 4.525 4.340 -0.000 0.000 0.291 54 R C -0.469 175.828 176.300 -0.005 0.000 1.433 54 R CA -0.270 55.825 56.100 -0.008 0.000 1.518 54 R CB 0.025 30.322 30.300 -0.006 0.000 1.413 54 R HN 0.522 nan 8.270 nan 0.000 0.676 55 I N 1.408 121.974 120.570 -0.006 0.000 2.483 55 I HA -0.028 4.142 4.170 -0.000 0.000 0.291 55 I C 1.784 177.899 176.117 -0.002 0.000 1.112 55 I CA -0.125 61.173 61.300 -0.003 0.000 1.350 55 I CB 0.886 38.884 38.000 -0.003 0.000 1.419 55 I HN 0.380 nan 8.210 nan 0.000 0.523 56 T N 1.338 115.891 114.554 -0.000 0.000 2.697 56 T HA -0.062 4.288 4.350 -0.000 0.000 0.244 56 T C 1.135 175.835 174.700 0.001 0.000 1.090 56 T CA 0.383 62.483 62.100 -0.000 0.000 1.255 56 T CB -0.285 68.583 68.868 0.001 0.000 0.931 56 T HN 0.501 nan 8.240 nan 0.000 0.406 57 S N 2.168 117.869 115.700 0.002 0.000 2.546 57 S HA 0.099 4.569 4.470 -0.000 0.000 0.290 57 S C 0.485 175.086 174.600 0.002 0.000 1.290 57 S CA -0.615 57.587 58.200 0.002 0.000 1.069 57 S CB 0.222 63.424 63.200 0.003 0.000 0.846 57 S HN 0.618 nan 8.310 nan 0.000 0.495 58 K N 4.468 124.869 120.400 0.002 0.000 2.520 58 K HA 0.281 4.601 4.320 -0.000 0.000 0.205 58 K C 0.452 177.053 176.600 0.003 0.000 1.035 58 K CA 0.195 56.483 56.287 0.002 0.000 1.188 58 K CB -0.069 32.431 32.500 0.001 0.000 0.894 58 K HN 0.388 nan 8.250 nan 0.000 0.497 59 L N 0.420 121.645 121.223 0.004 0.000 2.509 59 L HA 0.072 4.412 4.340 -0.000 0.000 0.222 59 L C -0.026 176.847 176.870 0.006 0.000 1.123 59 L CA 0.401 55.244 54.840 0.005 0.000 0.856 59 L CB 0.048 42.110 42.059 0.005 0.000 0.985 59 L HN 0.030 nan 8.230 nan 0.000 0.456 60 V N -0.059 119.859 119.914 0.006 0.000 2.320 60 V HA 0.178 4.298 4.120 -0.000 0.000 0.265 60 V C 0.709 176.808 176.094 0.008 0.000 1.048 60 V CA -1.295 61.010 62.300 0.008 0.000 0.865 60 V CB 0.282 32.110 31.823 0.008 0.000 1.043 60 V HN 0.161 nan 8.190 nan 0.000 0.474 61 K N 3.450 123.855 120.400 0.009 0.000 2.530 61 K HA 0.053 4.373 4.320 -0.000 0.000 0.280 61 K C 0.704 177.310 176.600 0.010 0.000 1.004 61 K CA 0.211 56.504 56.287 0.010 0.000 1.071 61 K CB 0.427 32.934 32.500 0.012 0.000 0.876 61 K HN 0.695 nan 8.250 nan 0.000 0.487 62 I N 4.479 125.054 120.570 0.008 0.000 3.684 62 I HA -0.089 4.081 4.170 -0.000 0.000 0.304 62 I C 1.601 177.723 176.117 0.009 0.000 1.278 62 I CA -0.172 61.131 61.300 0.006 0.000 1.272 62 I CB -0.097 37.904 38.000 0.001 0.000 1.029 62 I HN 0.477 nan 8.210 nan 0.000 0.458 63 R N 0.718 121.228 120.500 0.015 0.000 2.189 63 R HA -0.032 4.308 4.340 -0.000 0.000 0.218 63 R C 2.381 178.701 176.300 0.032 0.000 1.074 63 R CA 1.361 57.475 56.100 0.023 0.000 0.991 63 R CB -1.064 29.252 30.300 0.025 0.000 0.883 63 R HN 0.450 nan 8.270 nan 0.000 0.457 64 S N 0.548 116.267 115.700 0.031 0.000 2.439 64 S HA 0.042 4.512 4.470 -0.000 0.000 0.224 64 S C 1.357 175.984 174.600 0.046 0.000 1.029 64 S CA -0.170 58.056 58.200 0.043 0.000 0.946 64 S CB -0.290 62.931 63.200 0.036 0.000 0.797 64 S HN 0.303 nan 8.310 nan 0.000 0.504 65 I N 2.810 123.395 120.570 0.024 0.000 2.856 65 I HA 0.067 4.237 4.170 -0.000 0.000 0.312 65 I C -0.411 175.696 176.117 -0.016 0.000 1.186 65 I CA 0.087 61.394 61.300 0.010 0.000 2.036 65 I CB -0.436 37.562 38.000 -0.003 0.000 1.589 65 I HN 0.288 nan 8.210 nan 0.000 0.968 66 E N 5.377 125.584 120.200 0.011 0.000 2.265 66 E HA -0.017 4.333 4.350 -0.000 0.000 0.272 66 E C 0.402 176.811 176.600 -0.318 0.000 1.067 66 E CA -0.101 56.243 56.400 -0.093 0.000 0.900 66 E CB 1.079 30.907 29.700 0.214 0.000 1.017 66 E HN 0.384 nan 8.360 nan 0.000 0.431 67 K N 2.784 122.950 120.400 -0.389 0.000 2.391 67 K HA 0.145 4.465 4.320 -0.000 0.000 0.197 67 K C -0.096 176.207 176.600 -0.495 0.000 1.087 67 K CA 0.195 56.267 56.287 -0.358 0.000 1.012 67 K CB 0.668 33.065 32.500 -0.172 0.000 0.925 67 K HN 0.445 nan 8.250 nan 0.000 0.547 68 I N -1.041 119.170 120.570 -0.599 0.000 2.647 68 I HA 0.528 4.698 4.170 -0.000 0.000 0.295 68 I C -1.076 174.728 176.117 -0.522 0.000 1.078 68 I CA -1.016 60.032 61.300 -0.421 0.000 1.048 68 I CB 1.050 38.972 38.000 -0.131 0.000 1.239 68 I HN -0.256 nan 8.210 nan 0.000 0.421 69 F N 2.441 122.415 119.950 0.041 0.000 2.565 69 F HA 0.515 5.042 4.527 0.000 0.000 0.313 69 F C 0.484 176.263 175.800 -0.035 0.000 1.091 69 F CA -0.673 57.327 58.000 0.000 0.000 0.915 69 F CB 1.873 40.858 39.000 -0.026 0.000 1.208 69 F HN 0.594 nan 8.300 nan 0.000 0.453 70 Q N 2.201 122.048 119.800 0.078 0.000 2.293 70 Q HA 0.356 4.696 4.340 -0.000 0.000 0.251 70 Q C -0.121 175.838 176.000 -0.068 0.000 0.930 70 Q CA -0.076 55.631 55.803 -0.160 0.000 0.893 70 Q CB 0.827 29.282 28.738 -0.472 0.000 1.215 70 Q HN 0.642 nan 8.270 nan 0.000 0.425 71 I N 1.228 121.755 120.570 -0.072 0.000 4.244 71 I HA 0.322 4.492 4.170 -0.000 0.000 0.318 71 I C -0.044 176.052 176.117 -0.035 0.000 1.282 71 I CA 0.486 61.757 61.300 -0.048 0.000 1.276 71 I CB 0.112 38.091 38.000 -0.036 0.000 1.183 71 I HN 0.613 nan 8.210 nan 0.000 0.431 72 D N -0.366 120.017 120.400 -0.028 0.000 2.653 72 D HA 0.139 4.779 4.640 -0.000 0.000 0.258 72 D C -0.397 175.979 176.300 0.127 0.000 1.252 72 D CA -0.346 53.702 54.000 0.079 0.000 0.777 72 D CB 1.427 42.361 40.800 0.223 0.000 1.339 72 D HN -0.217 nan 8.370 nan 0.000 0.422 73 D N -0.741 119.761 120.400 0.170 0.000 2.393 73 D HA -0.163 4.477 4.640 -0.000 0.000 0.220 73 D C 1.085 177.520 176.300 0.224 0.000 0.974 73 D CA 1.356 55.430 54.000 0.122 0.000 0.931 73 D CB 0.104 40.942 40.800 0.063 0.000 0.889 73 D HN 0.386 nan 8.370 nan 0.000 0.512 74 H N -3.027 116.058 119.070 0.024 0.000 3.650 74 H HA 0.335 4.891 4.556 -0.000 0.000 0.260 74 H C -0.501 174.865 175.328 0.065 0.000 1.194 74 H CA -0.098 55.983 56.048 0.056 0.000 1.135 74 H CB -0.255 29.533 29.762 0.043 0.000 1.612 74 H HN -0.083 nan 8.280 nan 0.000 0.703 75 V N 1.050 120.769 119.914 -0.325 0.000 2.888 75 V HA 0.817 4.937 4.120 -0.000 0.000 0.309 75 V C -0.454 175.583 176.094 -0.096 0.000 1.114 75 V CA -0.265 61.862 62.300 -0.287 0.000 0.940 75 V CB 1.604 33.139 31.823 -0.479 0.000 1.021 75 V HN 0.748 nan 8.190 nan 0.000 0.426 76 A N 2.743 125.563 122.820 -0.000 0.000 2.593 76 A HA 1.083 5.403 4.320 -0.000 0.000 0.290 76 A C -0.786 176.842 177.584 0.074 0.000 1.126 76 A CA -0.122 51.943 52.037 0.047 0.000 0.695 76 A CB 2.046 21.118 19.000 0.120 0.000 1.290 76 A HN 1.824 nan 8.150 nan 0.000 0.414 77 A N -0.712 122.166 122.820 0.096 0.000 2.527 77 A HA 0.967 5.287 4.320 -0.000 0.000 0.293 77 A C -0.417 177.210 177.584 0.071 0.000 1.117 77 A CA -0.098 51.991 52.037 0.087 0.000 0.723 77 A CB 1.409 20.459 19.000 0.084 0.000 1.313 77 A HN 2.508 nan 8.150 nan 0.000 0.411 78 A N 0.523 123.364 122.820 0.035 0.000 2.343 78 A HA 0.761 5.081 4.320 -0.000 0.000 0.316 78 A C 0.258 177.834 177.584 -0.014 0.000 1.104 78 A CA 0.082 52.101 52.037 -0.031 0.000 0.768 78 A CB 0.531 19.512 19.000 -0.031 0.000 1.213 78 A HN 1.526 nan 8.150 nan 0.000 0.456 79 T N -0.621 113.896 114.554 -0.061 0.000 2.824 79 T HA 0.734 5.084 4.350 -0.000 0.000 0.277 79 T C 0.249 174.943 174.700 -0.010 0.000 0.975 79 T CA -0.176 61.924 62.100 -0.000 0.000 0.966 79 T CB 1.284 70.175 68.868 0.038 0.000 1.054 79 T HN 1.803 nan 8.240 nan 0.000 0.533 80 S N -0.671 115.040 115.700 0.017 0.000 2.523 80 S HA 0.528 4.998 4.470 -0.000 0.000 0.335 80 S C -0.319 174.301 174.600 0.033 0.000 0.817 80 S CA 0.137 58.346 58.200 0.015 0.000 0.800 80 S CB -0.014 63.192 63.200 0.009 0.000 1.106 80 S HN 1.906 nan 8.310 nan 0.000 0.490 81 G N 3.059 111.881 108.800 0.036 0.000 2.470 81 G HA2 0.223 4.183 3.960 -0.000 0.000 0.145 81 G HA3 0.223 4.183 3.960 -0.000 0.000 0.145 81 G C -1.733 173.197 174.900 0.049 0.000 1.223 81 G CA -0.182 44.948 45.100 0.049 0.000 1.058 81 G HN 1.345 nan 8.290 nan 0.000 0.469 82 L N 0.657 121.917 121.223 0.062 0.000 2.357 82 L HA 0.677 5.017 4.340 -0.000 0.000 0.273 82 L C 1.502 178.408 176.870 0.060 0.000 1.080 82 L CA -0.651 54.224 54.840 0.058 0.000 0.803 82 L CB 0.598 42.696 42.059 0.065 0.000 1.174 82 L HN 0.350 nan 8.230 nan 0.000 0.443 83 V N 2.222 122.171 119.914 0.057 0.000 2.871 83 V HA -0.145 3.975 4.120 -0.000 0.000 0.256 83 V C 2.611 178.738 176.094 0.055 0.000 1.082 83 V CA 1.709 64.050 62.300 0.068 0.000 1.105 83 V CB 0.078 31.945 31.823 0.073 0.000 0.713 83 V HN 1.042 nan 8.190 nan 0.000 0.473 84 A N 0.530 123.380 122.820 0.049 0.000 1.869 84 A HA -0.285 4.035 4.320 -0.000 0.000 0.218 84 A C 1.717 179.317 177.584 0.027 0.000 1.203 84 A CA 2.417 54.479 52.037 0.041 0.000 0.638 84 A CB -0.698 18.336 19.000 0.056 0.000 0.831 84 A HN 0.547 nan 8.150 nan 0.000 0.450 85 D N -0.461 119.966 120.400 0.044 0.000 2.324 85 D HA 0.397 5.037 4.640 -0.000 0.000 0.235 85 D C 1.422 177.688 176.300 -0.058 0.000 1.095 85 D CA 0.735 54.734 54.000 -0.002 0.000 0.871 85 D CB 0.015 40.892 40.800 0.128 0.000 0.906 85 D HN 0.466 nan 8.370 nan 0.000 0.522 86 A N 0.850 123.671 122.820 0.002 0.000 1.991 86 A HA -0.022 4.298 4.320 -0.000 0.000 0.217 86 A C 2.046 179.614 177.584 -0.028 0.000 1.487 86 A CA 0.399 52.464 52.037 0.047 0.000 0.603 86 A CB -0.279 18.815 19.000 0.157 0.000 1.112 86 A HN 0.009 nan 8.150 nan 0.000 0.492 87 R N -0.309 120.169 120.500 -0.036 0.000 2.206 87 R HA -0.276 4.064 4.340 -0.000 0.000 0.240 87 R C 2.071 178.233 176.300 -0.228 0.000 1.117 87 R CA 2.821 58.788 56.100 -0.223 0.000 0.915 87 R CB -1.571 28.633 30.300 -0.161 0.000 0.888 87 R HN 0.590 nan 8.270 nan 0.000 0.432 88 V N -0.287 119.523 119.914 -0.174 0.000 2.277 88 V HA -0.308 3.812 4.120 -0.000 0.000 0.255 88 V C 2.257 178.189 176.094 -0.269 0.000 1.074 88 V CA 2.280 64.462 62.300 -0.196 0.000 1.058 88 V CB -0.954 30.766 31.823 -0.171 0.000 0.656 88 V HN 0.184 nan 8.190 nan 0.000 0.449 89 L N 0.353 121.374 121.223 -0.336 0.000 2.083 89 L HA -0.053 4.287 4.340 -0.000 0.000 0.209 89 L C 2.366 179.094 176.870 -0.237 0.000 1.083 89 L CA 2.462 57.084 54.840 -0.364 0.000 0.752 89 L CB -0.727 41.091 42.059 -0.402 0.000 0.899 89 L HN 0.672 nan 8.230 nan 0.000 0.433 90 I N -2.893 117.543 120.570 -0.223 0.000 2.277 90 I HA -0.073 4.097 4.170 -0.000 0.000 0.243 90 I C 1.419 177.401 176.117 -0.226 0.000 1.094 90 I CA 1.315 62.487 61.300 -0.214 0.000 1.393 90 I CB -0.900 36.935 38.000 -0.275 0.000 1.078 90 I HN -0.036 nan 8.210 nan 0.000 0.417 91 D N 0.404 120.645 120.400 -0.264 0.000 2.389 91 D HA -0.095 4.545 4.640 -0.000 0.000 0.250 91 D C 1.779 177.993 176.300 -0.142 0.000 1.136 91 D CA 0.644 54.524 54.000 -0.200 0.000 0.945 91 D CB -0.110 40.576 40.800 -0.191 0.000 0.890 91 D HN 0.456 nan 8.370 nan 0.000 0.525 92 R N -0.467 119.947 120.500 -0.144 0.000 2.551 92 R HA 0.339 4.679 4.340 -0.000 0.000 0.202 92 R C 1.599 177.843 176.300 -0.094 0.000 0.861 92 R CA 0.849 56.882 56.100 -0.112 0.000 1.018 92 R CB -0.472 29.748 30.300 -0.134 0.000 1.435 92 R HN -0.094 nan 8.270 nan 0.000 0.659 93 A N 1.619 124.374 122.820 -0.108 0.000 1.858 93 A HA -0.090 4.230 4.320 -0.000 0.000 0.216 93 A C 2.007 179.554 177.584 -0.063 0.000 1.190 93 A CA 1.578 53.567 52.037 -0.081 0.000 0.617 93 A CB -0.553 18.399 19.000 -0.080 0.000 0.827 93 A HN 0.363 nan 8.150 nan 0.000 0.443 94 R N -1.278 119.175 120.500 -0.078 0.000 2.185 94 R HA -0.177 4.163 4.340 -0.000 0.000 0.247 94 R C 1.881 178.157 176.300 -0.040 0.000 1.159 94 R CA 1.366 57.428 56.100 -0.064 0.000 0.988 94 R CB -0.522 29.722 30.300 -0.093 0.000 0.871 94 R HN 0.456 nan 8.270 nan 0.000 0.458 95 L N 0.574 121.771 121.223 -0.043 0.000 2.004 95 L HA -0.090 4.250 4.340 -0.000 0.000 0.205 95 L C 2.106 178.978 176.870 0.004 0.000 1.089 95 L CA 1.724 56.551 54.840 -0.022 0.000 0.756 95 L CB -0.634 41.408 42.059 -0.030 0.000 0.900 95 L HN -0.063 nan 8.230 nan 0.000 0.440 96 E N -0.639 119.562 120.200 0.002 0.000 2.301 96 E HA -0.259 4.091 4.350 -0.000 0.000 0.202 96 E C 1.939 178.574 176.600 0.059 0.000 1.017 96 E CA 1.346 57.764 56.400 0.030 0.000 0.831 96 E CB -0.149 29.558 29.700 0.012 0.000 0.742 96 E HN 0.532 nan 8.360 nan 0.000 0.491 97 A N -0.426 122.413 122.820 0.032 0.000 2.016 97 A HA -0.081 4.239 4.320 -0.000 0.000 0.217 97 A C 1.921 179.562 177.584 0.096 0.000 1.162 97 A CA 0.808 52.871 52.037 0.043 0.000 0.662 97 A CB -0.033 18.973 19.000 0.009 0.000 0.812 97 A HN 0.110 nan 8.150 nan 0.000 0.450 98 Q N -0.587 119.255 119.800 0.071 0.000 2.402 98 Q HA 0.212 4.552 4.340 -0.000 0.000 0.206 98 Q C 1.884 177.935 176.000 0.085 0.000 0.919 98 Q CA 0.384 56.231 55.803 0.073 0.000 0.923 98 Q CB -0.076 28.683 28.738 0.034 0.000 1.048 98 Q HN 0.738 nan 8.270 nan 0.000 0.515 99 I N -0.240 120.384 120.570 0.090 0.000 2.163 99 I HA -0.308 3.862 4.170 -0.000 0.000 0.240 99 I C 2.192 178.390 176.117 0.135 0.000 1.081 99 I CA 1.248 62.597 61.300 0.082 0.000 1.353 99 I CB -0.366 37.677 38.000 0.071 0.000 1.054 99 I HN 0.170 nan 8.210 nan 0.000 0.407 100 Y N 1.635 121.984 120.300 0.081 0.000 2.207 100 Y HA -0.299 4.251 4.550 -0.000 0.000 0.287 100 Y C 2.717 178.740 175.900 0.205 0.000 1.156 100 Y CA 1.600 59.810 58.100 0.183 0.000 1.182 100 Y CB -0.185 38.370 38.460 0.158 0.000 0.979 100 Y HN -0.015 nan 8.280 nan 0.000 0.521 101 R N 0.376 121.103 120.500 0.379 0.000 2.235 101 R HA -0.114 4.226 4.340 -0.000 0.000 0.213 101 R C 2.114 178.474 176.300 0.100 0.000 1.059 101 R CA 1.158 57.403 56.100 0.242 0.000 0.997 101 R CB -0.226 30.178 30.300 0.173 0.000 0.884 101 R HN 0.589 nan 8.270 nan 0.000 0.462 102 L N 0.015 121.272 121.223 0.056 0.000 2.298 102 L HA 0.059 4.399 4.340 -0.000 0.000 0.209 102 L C 0.939 177.756 176.870 -0.088 0.000 1.084 102 L CA 1.101 55.935 54.840 -0.009 0.000 0.816 102 L CB 0.316 42.369 42.059 -0.011 0.000 0.967 102 L HN 0.063 nan 8.230 nan 0.000 0.460 103 T N -3.116 111.334 114.554 -0.174 0.000 3.284 103 T HA 0.252 4.602 4.350 -0.000 0.000 0.249 103 T C -0.029 174.191 174.700 -0.799 0.000 0.944 103 T CA -0.203 61.637 62.100 -0.434 0.000 0.919 103 T CB -0.095 68.474 68.868 -0.499 0.000 1.089 103 T HN 0.435 nan 8.240 nan 0.000 0.576 104 Y N -0.561 119.631 120.300 -0.180 0.000 3.151 104 Y HA 0.420 4.970 4.550 0.000 0.000 0.174 104 Y C 1.908 177.741 175.900 -0.112 0.000 1.019 104 Y CA 0.016 57.996 58.100 -0.200 0.000 1.749 104 Y CB -0.213 38.004 38.460 -0.405 0.000 1.366 104 Y HN 0.332 nan 8.280 nan 0.000 0.326 105 G N 0.232 109.091 108.800 0.099 0.000 2.481 105 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.200 105 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.200 105 G C -0.101 174.850 174.900 0.086 0.000 1.012 105 G CA -0.143 44.997 45.100 0.067 0.000 0.676 105 G HN 0.211 nan 8.290 nan 0.000 0.488 106 E N 1.976 122.245 120.200 0.116 0.000 2.366 106 E HA 0.309 4.659 4.350 -0.000 0.000 0.266 106 E C -0.033 176.702 176.600 0.226 0.000 1.015 106 E CA -0.159 56.330 56.400 0.148 0.000 0.906 106 E CB 0.579 30.378 29.700 0.164 0.000 0.979 106 E HN 0.479 nan 8.360 nan 0.000 0.443 107 E N 2.597 122.836 120.200 0.064 0.000 2.694 107 E HA -0.117 4.233 4.350 -0.000 0.000 0.250 107 E C 0.284 176.935 176.600 0.084 0.000 0.963 107 E CA 0.164 56.538 56.400 -0.044 0.000 0.949 107 E CB 0.335 29.787 29.700 -0.413 0.000 0.911 107 E HN 0.452 nan 8.360 nan 0.000 0.500 108 I N 2.655 123.268 120.570 0.071 0.000 2.775 108 I HA -0.090 4.080 4.170 -0.000 0.000 0.290 108 I C 0.430 176.380 176.117 -0.278 0.000 1.203 108 I CA 0.291 61.322 61.300 -0.449 0.000 1.433 108 I CB 0.739 38.385 38.000 -0.590 0.000 1.354 108 I HN 0.359 nan 8.210 nan 0.000 0.579 109 S N 6.706 122.152 115.700 -0.422 0.000 2.498 109 S HA 0.134 4.604 4.470 -0.000 0.000 0.281 109 S C 1.245 175.760 174.600 -0.142 0.000 1.265 109 S CA -0.461 57.642 58.200 -0.162 0.000 1.071 109 S CB 0.278 63.402 63.200 -0.126 0.000 0.894 109 S HN 0.592 nan 8.310 nan 0.000 0.491 110 I N 3.979 124.524 120.570 -0.042 0.000 2.194 110 I HA -0.201 3.969 4.170 -0.000 0.000 0.246 110 I C 2.533 178.573 176.117 -0.128 0.000 1.093 110 I CA 1.690 62.971 61.300 -0.032 0.000 1.355 110 I CB -0.491 37.575 38.000 0.110 0.000 1.046 110 I HN 0.753 nan 8.210 nan 0.000 0.413 111 E N 0.801 120.930 120.200 -0.118 0.000 2.118 111 E HA -0.253 4.097 4.350 -0.000 0.000 0.195 111 E C 2.282 178.698 176.600 -0.306 0.000 0.992 111 E CA 1.444 57.651 56.400 -0.322 0.000 0.804 111 E CB 0.132 29.760 29.700 -0.120 0.000 0.741 111 E HN 0.283 nan 8.360 nan 0.000 0.458 112 M N 0.129 119.599 119.600 -0.215 0.000 2.098 112 M HA -0.071 4.409 4.480 -0.000 0.000 0.262 112 M C 2.299 178.481 176.300 -0.197 0.000 1.072 112 M CA 0.819 56.002 55.300 -0.195 0.000 1.133 112 M CB -1.257 31.209 32.600 -0.223 0.000 1.344 112 M HN 0.251 nan 8.290 nan 0.000 0.414 113 L N 0.890 121.980 121.223 -0.221 0.000 2.013 113 L HA -0.134 4.206 4.340 -0.000 0.000 0.212 113 L C 2.366 179.144 176.870 -0.154 0.000 1.073 113 L CA 2.425 57.163 54.840 -0.170 0.000 0.753 113 L CB -1.374 40.593 42.059 -0.153 0.000 0.890 113 L HN 0.253 nan 8.230 nan 0.000 0.432 114 A N -0.320 122.371 122.820 -0.214 0.000 1.834 114 A HA -0.278 4.042 4.320 -0.000 0.000 0.216 114 A C 2.299 179.759 177.584 -0.206 0.000 1.203 114 A CA 2.193 54.083 52.037 -0.245 0.000 0.621 114 A CB -0.791 17.910 19.000 -0.499 0.000 0.841 114 A HN 0.515 nan 8.150 nan 0.000 0.446 115 K N -0.737 119.517 120.400 -0.242 0.000 2.366 115 K HA -0.231 4.089 4.320 -0.000 0.000 0.202 115 K C 1.977 178.523 176.600 -0.090 0.000 1.045 115 K CA 1.667 57.860 56.287 -0.157 0.000 0.934 115 K CB -0.080 32.332 32.500 -0.146 0.000 0.746 115 K HN 0.406 nan 8.250 nan 0.000 0.470 116 K N 1.704 122.051 120.400 -0.088 0.000 2.019 116 K HA -0.058 4.262 4.320 -0.000 0.000 0.209 116 K C 1.844 178.424 176.600 -0.034 0.000 1.032 116 K CA 0.935 57.194 56.287 -0.047 0.000 0.947 116 K CB -0.316 32.158 32.500 -0.043 0.000 0.757 116 K HN 0.065 nan 8.250 nan 0.000 0.444 117 I N 0.288 120.829 120.570 -0.048 0.000 2.850 117 I HA -0.161 4.009 4.170 -0.000 0.000 0.266 117 I C 1.879 177.984 176.117 -0.019 0.000 1.257 117 I CA 1.319 62.592 61.300 -0.045 0.000 1.465 117 I CB -1.841 36.116 38.000 -0.072 0.000 1.091 117 I HN 0.284 nan 8.210 nan 0.000 0.467 118 C N 1.265 120.550 119.300 -0.025 0.000 2.563 118 C HA 0.043 4.502 4.460 -0.000 0.000 0.268 118 C C 2.221 177.221 174.990 0.017 0.000 1.365 118 C CA 0.425 59.440 59.018 -0.004 0.000 1.754 118 C CB -0.892 26.825 27.740 -0.039 0.000 1.932 118 C HN 0.495 nan 8.230 nan 0.000 0.536 119 D N 0.887 121.292 120.400 0.010 0.000 2.120 119 D HA 0.007 4.647 4.640 -0.000 0.000 0.202 119 D C 2.012 178.345 176.300 0.056 0.000 0.972 119 D CA 1.107 55.124 54.000 0.028 0.000 0.837 119 D CB -0.304 40.506 40.800 0.016 0.000 0.989 119 D HN 0.476 nan 8.370 nan 0.000 0.469 120 I N 1.030 121.631 120.570 0.053 0.000 2.074 120 I HA -0.363 3.807 4.170 -0.000 0.000 0.238 120 I C 2.425 178.625 176.117 0.137 0.000 1.037 120 I CA 1.407 62.757 61.300 0.084 0.000 1.301 120 I CB -0.337 37.689 38.000 0.043 0.000 1.016 120 I HN -0.050 nan 8.210 nan 0.000 0.400 121 K N 0.265 120.761 120.400 0.160 0.000 2.089 121 K HA -0.293 4.027 4.320 -0.000 0.000 0.210 121 K C 2.298 178.970 176.600 0.120 0.000 1.048 121 K CA 1.790 58.210 56.287 0.222 0.000 0.926 121 K CB -0.204 32.435 32.500 0.232 0.000 0.714 121 K HN 0.293 nan 8.250 nan 0.000 0.448 122 Q N 0.261 120.126 119.800 0.109 0.000 2.079 122 Q HA -0.127 4.213 4.340 -0.000 0.000 0.200 122 Q C 1.906 177.985 176.000 0.132 0.000 0.974 122 Q CA 1.796 57.660 55.803 0.101 0.000 0.840 122 Q CB -0.175 28.613 28.738 0.083 0.000 0.898 122 Q HN 0.360 nan 8.270 nan 0.000 0.430 123 A N 0.045 122.949 122.820 0.140 0.000 1.883 123 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 123 A C 1.929 179.628 177.584 0.192 0.000 1.186 123 A CA 1.415 53.534 52.037 0.137 0.000 0.624 123 A CB -1.366 17.658 19.000 0.040 0.000 0.822 123 A HN 0.556 nan 8.150 nan 0.000 0.444 124 Y N 0.648 120.916 120.300 -0.053 0.000 2.639 124 Y HA -0.198 4.352 4.550 -0.000 0.000 0.289 124 Y C 2.537 178.390 175.900 -0.078 0.000 1.155 124 Y CA 1.198 59.219 58.100 -0.131 0.000 1.379 124 Y CB -0.192 38.017 38.460 -0.419 0.000 0.967 124 Y HN 0.355 nan 8.280 nan 0.000 0.569 125 T N -0.843 113.785 114.554 0.123 0.000 2.939 125 T HA -0.151 4.199 4.350 -0.000 0.000 0.254 125 T C 1.466 176.230 174.700 0.107 0.000 1.041 125 T CA 1.278 63.434 62.100 0.095 0.000 1.142 125 T CB -0.046 68.883 68.868 0.103 0.000 0.874 125 T HN 0.497 nan 8.240 nan 0.000 0.452 126 Q N 0.329 120.226 119.800 0.162 0.000 2.204 126 Q HA 0.225 4.565 4.340 -0.000 0.000 0.209 126 Q C -0.612 175.332 176.000 -0.093 0.000 0.861 126 Q CA -0.151 55.691 55.803 0.065 0.000 0.971 126 Q CB -0.022 28.740 28.738 0.041 0.000 1.095 126 Q HN 0.441 nan 8.270 nan 0.000 0.486 127 H N -0.142 118.906 119.070 -0.037 0.000 2.538 127 H HA 0.457 5.013 4.556 -0.000 0.000 0.353 127 H C -0.039 175.236 175.328 -0.088 0.000 1.109 127 H CA -0.303 55.705 56.048 -0.066 0.000 1.192 127 H CB 1.845 31.556 29.762 -0.086 0.000 1.555 127 H HN 0.361 nan 8.280 nan 0.000 0.518 128 G N 1.529 110.330 108.800 0.000 0.000 2.113 128 G HA2 0.276 4.236 3.960 -0.000 0.000 0.263 128 G HA3 0.276 4.236 3.960 -0.000 0.000 0.263 128 G C 0.754 175.633 174.900 -0.036 0.000 0.954 128 G CA 0.533 45.619 45.100 -0.024 0.000 0.996 128 G HN 1.093 nan 8.290 nan 0.000 0.381 129 G N -0.342 108.433 108.800 -0.041 0.000 2.473 129 G HA2 0.213 4.173 3.960 -0.000 0.000 0.289 129 G HA3 0.213 4.173 3.960 -0.000 0.000 0.289 129 G C -0.182 174.668 174.900 -0.084 0.000 1.084 129 G CA 0.221 45.292 45.100 -0.048 0.000 1.215 129 G HN 2.089 nan 8.290 nan 0.000 0.527 130 V N 1.824 121.683 119.914 -0.093 0.000 2.915 130 V HA 0.615 4.735 4.120 -0.000 0.000 0.273 130 V C -0.057 175.983 176.094 -0.090 0.000 1.538 130 V CA -0.410 61.809 62.300 -0.135 0.000 0.946 130 V CB 1.509 33.123 31.823 -0.348 0.000 1.183 130 V HN 1.332 nan 8.190 nan 0.000 0.446 131 R N 6.092 126.573 120.500 -0.033 0.000 2.216 131 R HA 0.620 4.960 4.340 -0.000 0.000 0.332 131 R C -2.553 173.716 176.300 -0.051 0.000 1.056 131 R CA -1.361 54.735 56.100 -0.007 0.000 0.901 131 R CB 0.638 30.956 30.300 0.029 0.000 1.039 131 R HN 0.444 nan 8.270 nan 0.000 0.456 132 P HA -0.166 nan 4.420 nan 0.000 0.273 132 P C -0.882 176.289 177.300 -0.214 0.000 1.237 132 P CA 0.383 63.353 63.100 -0.218 0.000 0.813 132 P CB 0.312 31.978 31.700 -0.057 0.000 0.930 133 F N -0.846 119.157 119.950 0.088 0.000 2.404 133 F HA 0.367 4.894 4.527 -0.000 0.000 0.345 133 F C 1.618 177.446 175.800 0.046 0.000 1.110 133 F CA -0.531 57.496 58.000 0.045 0.000 1.130 133 F CB 0.554 39.543 39.000 -0.018 0.000 1.129 133 F HN 0.205 nan 8.300 nan 0.000 0.500 134 G N 2.697 111.634 108.800 0.229 0.000 3.102 134 G HA2 0.385 4.345 3.960 -0.000 0.000 0.264 134 G HA3 0.385 4.345 3.960 -0.000 0.000 0.264 134 G C -0.937 174.040 174.900 0.129 0.000 0.788 134 G CA -0.086 45.101 45.100 0.145 0.000 2.029 134 G HN 0.580 nan 8.290 nan 0.000 0.608 135 V N -0.432 119.564 119.914 0.137 0.000 2.924 135 V HA 0.748 4.868 4.120 -0.000 0.000 0.300 135 V C -0.959 175.187 176.094 0.086 0.000 1.227 135 V CA -0.711 61.647 62.300 0.097 0.000 0.954 135 V CB 2.190 34.059 31.823 0.076 0.000 1.055 135 V HN 0.217 nan 8.190 nan 0.000 0.429 136 S N 6.427 122.166 115.700 0.066 0.000 2.454 136 S HA 0.802 5.272 4.470 -0.000 0.000 0.306 136 S C -0.643 173.991 174.600 0.056 0.000 1.100 136 S CA -0.514 57.723 58.200 0.063 0.000 1.087 136 S CB 1.256 64.491 63.200 0.059 0.000 1.019 136 S HN 0.709 nan 8.310 nan 0.000 0.480 137 L N 3.282 124.541 121.223 0.060 0.000 2.334 137 L HA 0.601 4.941 4.340 -0.000 0.000 0.273 137 L C -0.925 175.988 176.870 0.072 0.000 1.013 137 L CA -0.735 54.140 54.840 0.059 0.000 0.816 137 L CB 1.240 43.330 42.059 0.052 0.000 1.278 137 L HN 0.391 nan 8.230 nan 0.000 0.431 138 L N 4.258 125.520 121.223 0.065 0.000 2.294 138 L HA 0.541 4.881 4.340 -0.000 0.000 0.283 138 L C -0.755 176.163 176.870 0.080 0.000 1.015 138 L CA -0.231 54.654 54.840 0.074 0.000 0.831 138 L CB 1.418 43.505 42.059 0.046 0.000 1.217 138 L HN 0.454 nan 8.230 nan 0.000 0.420 139 I N 3.355 123.997 120.570 0.120 0.000 2.406 139 I HA 0.787 4.957 4.170 -0.000 0.000 0.290 139 I C -0.081 176.118 176.117 0.137 0.000 0.999 139 I CA -0.243 61.133 61.300 0.127 0.000 1.124 139 I CB 1.908 39.995 38.000 0.146 0.000 1.289 139 I HN 0.649 nan 8.210 nan 0.000 0.441 140 A N 4.061 126.926 122.820 0.075 0.000 2.589 140 A HA 0.963 5.283 4.320 -0.000 0.000 0.296 140 A C -0.499 177.095 177.584 0.016 0.000 1.062 140 A CA -0.031 52.027 52.037 0.034 0.000 0.686 140 A CB 1.709 20.707 19.000 -0.003 0.000 1.282 140 A HN 0.904 nan 8.150 nan 0.000 0.404 141 G N -0.281 108.517 108.800 -0.004 0.000 2.512 141 G HA2 0.497 4.457 3.960 -0.000 0.000 0.186 141 G HA3 0.497 4.457 3.960 -0.000 0.000 0.186 141 G C -1.798 173.104 174.900 0.002 0.000 1.189 141 G CA -0.250 44.837 45.100 -0.022 0.000 0.994 141 G HN 0.814 nan 8.290 nan 0.000 0.506 142 I N 2.039 122.619 120.570 0.018 0.000 2.502 142 I HA 0.293 4.463 4.170 -0.000 0.000 0.276 142 I C -1.063 175.138 176.117 0.139 0.000 1.057 142 I CA -0.703 60.648 61.300 0.085 0.000 1.163 142 I CB 0.670 38.741 38.000 0.118 0.000 1.288 142 I HN 0.402 nan 8.210 nan 0.000 0.479 143 D N 7.246 127.705 120.400 0.097 0.000 2.551 143 D HA 0.113 4.753 4.640 -0.000 0.000 0.223 143 D C 0.029 176.382 176.300 0.088 0.000 1.144 143 D CA 0.154 54.219 54.000 0.109 0.000 1.025 143 D CB -0.001 40.855 40.800 0.093 0.000 1.085 143 D HN 0.323 nan 8.370 nan 0.000 0.506 144 K N 2.939 123.396 120.400 0.096 0.000 5.393 144 K HA -0.258 4.062 4.320 -0.000 0.000 0.381 144 K C 0.310 176.940 176.600 0.051 0.000 1.015 144 K CA 0.282 56.607 56.287 0.065 0.000 1.190 144 K CB -0.768 31.763 32.500 0.051 0.000 1.752 144 K HN 0.445 nan 8.250 nan 0.000 0.409 145 N N -1.034 117.696 118.700 0.050 0.000 2.804 145 N HA -0.229 4.511 4.740 -0.000 0.000 0.220 145 N C 0.137 175.669 175.510 0.035 0.000 0.878 145 N CA 2.169 55.242 53.050 0.039 0.000 1.387 145 N CB -0.554 37.950 38.487 0.030 0.000 0.940 145 N HN 0.744 nan 8.380 nan 0.000 0.592 146 E N 1.265 121.488 120.200 0.039 0.000 2.105 146 E HA 0.608 4.958 4.350 -0.000 0.000 0.285 146 E C -0.646 175.972 176.600 0.029 0.000 1.055 146 E CA -0.136 56.282 56.400 0.031 0.000 0.843 146 E CB 0.552 30.272 29.700 0.033 0.000 1.067 146 E HN 0.363 nan 8.360 nan 0.000 0.398 147 A N 5.675 128.505 122.820 0.016 0.000 2.274 147 A HA 0.679 4.999 4.320 -0.000 0.000 0.309 147 A C -0.219 177.345 177.584 -0.033 0.000 1.226 147 A CA -0.524 51.515 52.037 0.004 0.000 0.853 147 A CB 0.517 19.523 19.000 0.009 0.000 1.146 147 A HN 0.717 nan 8.150 nan 0.000 0.518 148 R N 0.469 120.927 120.500 -0.069 0.000 2.905 148 R HA 0.776 5.116 4.340 -0.000 0.000 0.260 148 R C -1.734 174.396 176.300 -0.282 0.000 1.086 148 R CA -0.861 55.118 56.100 -0.201 0.000 0.978 148 R CB 1.908 32.040 30.300 -0.281 0.000 1.215 148 R HN 0.620 nan 8.270 nan 0.000 0.480 149 L N 0.695 121.614 121.223 -0.507 0.000 2.431 149 L HA 0.616 4.956 4.340 -0.000 0.000 0.266 149 L C -1.870 174.563 176.870 -0.730 0.000 0.978 149 L CA -0.269 54.326 54.840 -0.408 0.000 0.822 149 L CB 1.738 43.689 42.059 -0.180 0.000 1.310 149 L HN 0.445 nan 8.230 nan 0.000 0.409 150 F N 2.079 122.025 119.950 -0.006 0.000 2.576 150 F HA 0.561 5.088 4.527 -0.000 0.000 0.313 150 F C -0.278 175.524 175.800 0.002 0.000 1.078 150 F CA -0.569 57.412 58.000 -0.033 0.000 0.921 150 F CB 2.033 41.005 39.000 -0.047 0.000 1.232 150 F HN 0.486 nan 8.300 nan 0.000 0.459 151 E N 1.395 121.712 120.200 0.195 0.000 2.158 151 E HA 0.487 4.837 4.350 -0.000 0.000 0.271 151 E C -1.187 175.476 176.600 0.105 0.000 0.911 151 E CA -0.628 55.865 56.400 0.155 0.000 0.767 151 E CB 1.554 31.391 29.700 0.228 0.000 1.120 151 E HN 0.716 nan 8.360 nan 0.000 0.405 152 T N 1.207 115.814 114.554 0.088 0.000 2.859 152 T HA 0.413 4.763 4.350 -0.000 0.000 0.281 152 T C -0.467 174.272 174.700 0.065 0.000 1.005 152 T CA -0.989 61.147 62.100 0.060 0.000 1.025 152 T CB 1.553 70.450 68.868 0.048 0.000 0.977 152 T HN 0.459 nan 8.240 nan 0.000 0.458 153 D N 1.728 122.163 120.400 0.058 0.000 2.350 153 D HA 0.426 5.066 4.640 -0.000 0.000 0.245 153 D C -2.579 173.765 176.300 0.073 0.000 1.036 153 D CA -2.616 51.422 54.000 0.063 0.000 0.848 153 D CB 1.793 42.624 40.800 0.052 0.000 1.307 153 D HN 0.178 nan 8.370 nan 0.000 0.469 154 P HA 0.058 nan 4.420 nan 0.000 0.207 154 P C -1.006 176.338 177.300 0.075 0.000 1.333 154 P CA 0.671 63.831 63.100 0.101 0.000 0.881 154 P CB -0.649 31.108 31.700 0.095 0.000 1.634 155 S N -1.093 114.651 115.700 0.072 0.000 4.202 155 S HA 0.376 4.846 4.470 -0.000 0.000 0.082 155 S C 0.018 174.650 174.600 0.054 0.000 0.858 155 S CA -0.397 57.841 58.200 0.064 0.000 0.836 155 S CB -1.524 61.709 63.200 0.056 0.000 0.964 155 S HN 0.607 nan 8.310 nan 0.000 0.737 156 G N 0.140 108.970 108.800 0.050 0.000 2.764 156 G HA2 0.442 4.402 3.960 -0.000 0.000 0.686 156 G HA3 0.442 4.402 3.960 -0.000 0.000 0.686 156 G C -0.162 174.750 174.900 0.021 0.000 1.258 156 G CA -0.350 44.769 45.100 0.031 0.000 0.846 156 G HN 2.388 nan 8.290 nan 0.000 0.596 157 A N 1.573 124.394 122.820 0.002 0.000 2.599 157 A HA 0.585 4.905 4.320 -0.000 0.000 0.300 157 A C -0.023 177.544 177.584 -0.027 0.000 1.151 157 A CA -0.179 51.856 52.037 -0.003 0.000 0.883 157 A CB 0.371 19.379 19.000 0.014 0.000 1.480 157 A HN 1.477 nan 8.150 nan 0.000 0.401 158 L N 3.593 124.800 121.223 -0.027 0.000 2.998 158 L HA 0.297 4.637 4.340 -0.000 0.000 0.234 158 L C -0.191 176.662 176.870 -0.028 0.000 1.350 158 L CA 0.217 55.038 54.840 -0.030 0.000 1.202 158 L CB -0.576 41.470 42.059 -0.023 0.000 1.583 158 L HN 0.692 nan 8.230 nan 0.000 0.456 159 I N -1.790 118.755 120.570 -0.041 0.000 2.359 159 I HA 0.366 4.536 4.170 -0.000 0.000 0.284 159 I C -0.185 175.826 176.117 -0.177 0.000 1.018 159 I CA -0.454 60.716 61.300 -0.217 0.000 1.173 159 I CB 1.425 39.184 38.000 -0.403 0.000 1.326 159 I HN 0.173 nan 8.210 nan 0.000 0.462 160 E N 6.977 127.072 120.200 -0.175 0.000 2.103 160 E HA 0.319 4.669 4.350 -0.000 0.000 0.254 160 E C -1.217 175.186 176.600 -0.328 0.000 0.940 160 E CA -0.576 55.662 56.400 -0.270 0.000 0.771 160 E CB 0.730 30.337 29.700 -0.156 0.000 1.153 160 E HN 0.626 nan 8.360 nan 0.000 0.428 161 Y N 2.220 122.418 120.300 -0.170 0.000 2.281 161 Y HA 0.089 4.639 4.550 -0.000 0.000 0.337 161 Y C 1.448 177.217 175.900 -0.218 0.000 1.304 161 Y CA -0.491 57.508 58.100 -0.168 0.000 1.465 161 Y CB 0.742 39.106 38.460 -0.161 0.000 1.350 161 Y HN 0.384 nan 8.280 nan 0.000 0.575 162 K N 0.577 120.957 120.400 -0.033 0.000 2.361 162 K HA 0.453 4.773 4.320 -0.000 0.000 0.194 162 K C -1.182 175.193 176.600 -0.376 0.000 1.032 162 K CA 0.408 56.600 56.287 -0.157 0.000 1.048 162 K CB 0.668 33.121 32.500 -0.079 0.000 0.842 162 K HN 0.609 nan 8.250 nan 0.000 0.526 163 A N -0.806 121.792 122.820 -0.370 0.000 2.472 163 A HA 0.407 4.727 4.320 -0.000 0.000 0.312 163 A C -0.608 176.740 177.584 -0.393 0.000 1.023 163 A CA -0.565 51.242 52.037 -0.384 0.000 0.938 163 A CB 0.353 19.003 19.000 -0.583 0.000 1.176 163 A HN -0.015 nan 8.150 nan 0.000 0.366 164 T N 0.070 114.445 114.554 -0.299 0.000 2.618 164 T HA 1.020 5.370 4.350 -0.000 0.000 0.286 164 T C -0.952 173.630 174.700 -0.197 0.000 1.027 164 T CA 0.446 62.310 62.100 -0.392 0.000 1.063 164 T CB 1.562 70.053 68.868 -0.627 0.000 1.440 164 T HN 2.533 nan 8.240 nan 0.000 0.505 165 A N 0.791 123.509 122.820 -0.169 0.000 2.605 165 A HA 0.779 5.099 4.320 -0.000 0.000 0.294 165 A C -1.481 176.070 177.584 -0.055 0.000 1.062 165 A CA -0.719 51.264 52.037 -0.089 0.000 0.682 165 A CB 0.918 19.864 19.000 -0.090 0.000 1.278 165 A HN 1.175 nan 8.150 nan 0.000 0.410 166 I N -1.428 119.126 120.570 -0.026 0.000 2.894 166 I HA 0.950 5.120 4.170 -0.000 0.000 0.302 166 I C 0.349 176.462 176.117 -0.007 0.000 1.188 166 I CA -0.249 61.047 61.300 -0.006 0.000 1.014 166 I CB 2.028 40.039 38.000 0.019 0.000 1.242 166 I HN 2.107 nan 8.210 nan 0.000 0.430 167 G N 2.669 111.468 108.800 -0.001 0.000 2.460 167 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.207 167 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.207 167 G C 0.373 175.270 174.900 -0.004 0.000 1.170 167 G CA 0.573 45.673 45.100 -0.000 0.000 1.151 167 G HN 1.242 nan 8.290 nan 0.000 0.575 168 S N 0.251 115.947 115.700 -0.006 0.000 2.482 168 S HA 0.130 4.600 4.470 -0.000 0.000 0.226 168 S C 2.067 176.660 174.600 -0.011 0.000 1.048 168 S CA 2.669 60.865 58.200 -0.007 0.000 1.158 168 S CB -1.130 62.065 63.200 -0.008 0.000 1.130 168 S HN 2.289 nan 8.310 nan 0.000 0.413 169 G N 1.374 110.165 108.800 -0.016 0.000 3.401 169 G HA2 0.259 4.219 3.960 -0.000 0.000 0.251 169 G HA3 0.259 4.219 3.960 -0.000 0.000 0.251 169 G C 0.906 175.790 174.900 -0.026 0.000 0.960 169 G CA -0.484 44.604 45.100 -0.020 0.000 1.900 169 G HN 0.462 nan 8.290 nan 0.000 0.645 170 R N 0.860 121.346 120.500 -0.024 0.000 2.109 170 R HA -0.112 4.228 4.340 -0.000 0.000 0.227 170 R C -0.317 175.960 176.300 -0.039 0.000 1.132 170 R CA 1.785 57.865 56.100 -0.032 0.000 0.907 170 R CB -1.058 29.228 30.300 -0.023 0.000 0.825 170 R HN 0.261 nan 8.270 nan 0.000 0.432 171 P HA -0.106 nan 4.420 nan 0.000 0.218 171 P C 1.488 178.768 177.300 -0.033 0.000 1.146 171 P CA 0.946 64.026 63.100 -0.033 0.000 0.813 171 P CB -0.053 31.633 31.700 -0.024 0.000 0.778 172 V N 0.041 119.937 119.914 -0.030 0.000 2.233 172 V HA -0.217 3.903 4.120 -0.000 0.000 0.247 172 V C 2.459 178.532 176.094 -0.034 0.000 1.050 172 V CA 2.556 64.840 62.300 -0.028 0.000 1.010 172 V CB -1.272 30.536 31.823 -0.024 0.000 0.637 172 V HN 0.106 nan 8.190 nan 0.000 0.444 173 V N -3.588 116.300 119.914 -0.043 0.000 3.431 173 V HA 0.142 4.262 4.120 -0.000 0.000 0.253 173 V C 1.957 178.006 176.094 -0.075 0.000 1.184 173 V CA 1.095 63.364 62.300 -0.052 0.000 1.104 173 V CB -0.157 31.635 31.823 -0.051 0.000 0.799 173 V HN 0.435 nan 8.190 nan 0.000 0.462 174 M N 0.766 120.315 119.600 -0.084 0.000 2.706 174 M HA -0.003 4.477 4.480 -0.000 0.000 0.251 174 M C 1.347 177.586 176.300 -0.102 0.000 1.070 174 M CA 1.701 56.930 55.300 -0.119 0.000 1.073 174 M CB -0.067 32.470 32.600 -0.105 0.000 1.449 174 M HN 0.579 nan 8.290 nan 0.000 0.531 175 E N -1.897 118.261 120.200 -0.070 0.000 2.702 175 E HA 0.001 4.351 4.350 -0.000 0.000 0.225 175 E C 1.082 177.660 176.600 -0.037 0.000 0.942 175 E CA -0.066 56.304 56.400 -0.050 0.000 1.210 175 E CB 0.202 29.880 29.700 -0.037 0.000 1.143 175 E HN 0.294 nan 8.360 nan 0.000 0.544 176 L N 0.723 121.923 121.223 -0.039 0.000 2.102 176 L HA 0.070 4.410 4.340 -0.000 0.000 0.202 176 L C 1.748 178.605 176.870 -0.022 0.000 1.076 176 L CA 1.521 56.345 54.840 -0.026 0.000 0.761 176 L CB -0.262 41.782 42.059 -0.025 0.000 0.921 176 L HN 0.037 nan 8.230 nan 0.000 0.444 177 L N 0.341 121.539 121.223 -0.042 0.000 2.127 177 L HA -0.189 4.151 4.340 -0.000 0.000 0.211 177 L C 2.506 179.361 176.870 -0.025 0.000 1.089 177 L CA 1.659 56.475 54.840 -0.040 0.000 0.757 177 L CB -0.948 41.044 42.059 -0.113 0.000 0.899 177 L HN 0.400 nan 8.230 nan 0.000 0.434 178 E N -0.333 119.840 120.200 -0.045 0.000 2.352 178 E HA -0.247 4.103 4.350 -0.000 0.000 0.203 178 E C 1.674 178.278 176.600 0.007 0.000 1.024 178 E CA 1.472 57.855 56.400 -0.030 0.000 0.842 178 E CB 0.139 29.820 29.700 -0.032 0.000 0.753 178 E HN 0.490 nan 8.360 nan 0.000 0.508 179 K N -0.908 119.504 120.400 0.019 0.000 2.446 179 K HA 0.041 4.361 4.320 -0.000 0.000 0.238 179 K C 1.489 178.117 176.600 0.046 0.000 1.193 179 K CA 0.413 56.716 56.287 0.027 0.000 0.782 179 K CB -0.142 32.365 32.500 0.012 0.000 1.506 179 K HN -0.007 nan 8.250 nan 0.000 0.417 180 E N 1.696 121.922 120.200 0.043 0.000 2.512 180 E HA -0.095 4.255 4.350 -0.000 0.000 0.195 180 E C 0.003 176.634 176.600 0.052 0.000 1.083 180 E CA 0.040 56.459 56.400 0.032 0.000 0.873 180 E CB -0.752 28.956 29.700 0.014 0.000 0.897 180 E HN 0.283 nan 8.360 nan 0.000 0.514 181 Y N 2.123 122.407 120.300 -0.027 0.000 2.379 181 Y HA 0.281 4.831 4.550 -0.000 0.000 0.337 181 Y C -0.031 175.857 175.900 -0.020 0.000 1.238 181 Y CA -0.135 57.949 58.100 -0.027 0.000 1.405 181 Y CB 0.608 39.048 38.460 -0.033 0.000 1.310 181 Y HN -0.187 nan 8.280 nan 0.000 0.569 182 R N 3.370 123.327 120.500 -0.904 0.000 2.621 182 R HA 0.177 4.517 4.340 -0.000 0.000 0.284 182 R C -0.694 175.132 176.300 -0.789 0.000 0.998 182 R CA -0.853 54.898 56.100 -0.581 0.000 0.895 182 R CB 1.237 31.346 30.300 -0.318 0.000 1.195 182 R HN 0.618 nan 8.270 nan 0.000 0.450 183 D N 1.100 121.314 120.400 -0.310 0.000 2.387 183 D HA -0.107 4.533 4.640 -0.000 0.000 0.257 183 D C 0.342 176.554 176.300 -0.146 0.000 1.198 183 D CA 1.292 55.215 54.000 -0.129 0.000 0.945 183 D CB 0.166 40.967 40.800 0.002 0.000 0.907 183 D HN 0.529 nan 8.370 nan 0.000 0.518 184 D N -0.874 119.382 120.400 -0.240 0.000 2.318 184 D HA -0.049 4.591 4.640 -0.000 0.000 0.294 184 D C 0.633 176.836 176.300 -0.163 0.000 1.091 184 D CA -0.372 53.536 54.000 -0.154 0.000 0.883 184 D CB 0.236 40.963 40.800 -0.121 0.000 1.545 184 D HN 0.125 nan 8.370 nan 0.000 0.513 185 I N 1.847 122.263 120.570 -0.257 0.000 3.075 185 I HA 0.095 4.265 4.170 -0.000 0.000 0.320 185 I C 0.711 176.772 176.117 -0.094 0.000 1.211 185 I CA 0.296 61.485 61.300 -0.185 0.000 1.463 185 I CB -0.158 37.694 38.000 -0.247 0.000 1.308 185 I HN 0.137 nan 8.210 nan 0.000 0.553 186 T N 3.626 118.145 114.554 -0.058 0.000 2.891 186 T HA 0.448 4.798 4.350 -0.000 0.000 0.294 186 T C 1.075 175.766 174.700 -0.014 0.000 1.065 186 T CA -0.462 61.619 62.100 -0.031 0.000 0.936 186 T CB 0.588 69.439 68.868 -0.028 0.000 1.415 186 T HN 0.663 nan 8.240 nan 0.000 0.572 187 L N -0.053 121.164 121.223 -0.011 0.000 1.993 187 L HA 0.004 4.344 4.340 -0.000 0.000 0.206 187 L C 2.630 179.492 176.870 -0.013 0.000 1.074 187 L CA 1.508 56.343 54.840 -0.008 0.000 0.746 187 L CB -0.573 41.478 42.059 -0.012 0.000 0.896 187 L HN 0.708 nan 8.230 nan 0.000 0.435 188 D N -0.356 120.034 120.400 -0.016 0.000 2.384 188 D HA -0.187 4.453 4.640 -0.000 0.000 0.222 188 D C 1.845 178.135 176.300 -0.017 0.000 0.976 188 D CA 0.882 54.871 54.000 -0.018 0.000 0.915 188 D CB 0.268 41.058 40.800 -0.018 0.000 0.896 188 D HN 0.426 nan 8.370 nan 0.000 0.523 189 E N -0.034 120.155 120.200 -0.018 0.000 2.042 189 E HA -0.033 4.317 4.350 -0.000 0.000 0.189 189 E C 2.140 178.734 176.600 -0.011 0.000 0.974 189 E CA 0.588 56.975 56.400 -0.022 0.000 0.806 189 E CB -0.005 29.673 29.700 -0.036 0.000 0.769 189 E HN 0.170 nan 8.360 nan 0.000 0.451 190 G N 1.476 110.276 108.800 0.000 0.000 2.471 190 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.219 190 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.219 190 G C 1.457 176.361 174.900 0.006 0.000 1.125 190 G CA 0.702 45.815 45.100 0.022 0.000 0.775 190 G HN 0.262 nan 8.290 nan 0.000 0.548 191 L N 0.745 121.964 121.223 -0.006 0.000 2.017 191 L HA -0.301 4.039 4.340 -0.000 0.000 0.234 191 L C 2.636 179.499 176.870 -0.013 0.000 1.097 191 L CA 2.934 57.766 54.840 -0.014 0.000 0.816 191 L CB -0.764 41.285 42.059 -0.017 0.000 0.914 191 L HN 0.403 nan 8.230 nan 0.000 0.444 192 E N -0.929 119.264 120.200 -0.011 0.000 2.051 192 E HA -0.243 4.107 4.350 -0.000 0.000 0.192 192 E C 2.120 178.716 176.600 -0.006 0.000 0.991 192 E CA 1.234 57.628 56.400 -0.010 0.000 0.799 192 E CB -0.283 29.412 29.700 -0.010 0.000 0.748 192 E HN 0.338 nan 8.360 nan 0.000 0.449 193 L N 1.134 122.359 121.223 0.003 0.000 2.054 193 L HA -0.377 3.963 4.340 -0.000 0.000 0.240 193 L C 2.394 179.265 176.870 0.001 0.000 1.107 193 L CA 2.521 57.369 54.840 0.014 0.000 0.833 193 L CB -1.389 40.695 42.059 0.042 0.000 0.929 193 L HN 0.176 nan 8.230 nan 0.000 0.447 194 A N -1.017 121.800 122.820 -0.005 0.000 1.883 194 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 194 A C 2.227 179.799 177.584 -0.020 0.000 1.186 194 A CA 2.122 54.148 52.037 -0.018 0.000 0.624 194 A CB -0.849 18.137 19.000 -0.024 0.000 0.822 194 A HN 0.516 nan 8.150 nan 0.000 0.444 195 I N -0.809 119.750 120.570 -0.018 0.000 2.069 195 I HA -0.297 3.873 4.170 -0.000 0.000 0.237 195 I C 2.600 178.707 176.117 -0.017 0.000 1.053 195 I CA 1.954 63.242 61.300 -0.019 0.000 1.311 195 I CB -1.473 36.517 38.000 -0.018 0.000 1.030 195 I HN 0.225 nan 8.210 nan 0.000 0.398 196 T N 0.914 115.459 114.554 -0.014 0.000 2.597 196 T HA -0.305 4.045 4.350 -0.000 0.000 0.267 196 T C 2.023 176.714 174.700 -0.014 0.000 1.053 196 T CA 2.135 64.227 62.100 -0.012 0.000 1.165 196 T CB -0.599 68.263 68.868 -0.009 0.000 0.863 196 T HN 0.545 nan 8.240 nan 0.000 0.427 197 A N 1.304 124.115 122.820 -0.015 0.000 1.859 197 A HA -0.182 4.138 4.320 -0.000 0.000 0.218 197 A C 2.285 179.856 177.584 -0.022 0.000 1.242 197 A CA 2.256 54.281 52.037 -0.020 0.000 0.661 197 A CB -1.379 17.606 19.000 -0.025 0.000 0.842 197 A HN 0.510 nan 8.150 nan 0.000 0.455 198 L N -0.738 120.470 121.223 -0.024 0.000 2.030 198 L HA -0.314 4.026 4.340 -0.000 0.000 0.222 198 L C 2.703 179.561 176.870 -0.020 0.000 1.082 198 L CA 2.753 57.579 54.840 -0.024 0.000 0.785 198 L CB -0.767 41.277 42.059 -0.025 0.000 0.895 198 L HN 0.590 nan 8.230 nan 0.000 0.439 199 T N -0.713 113.830 114.554 -0.018 0.000 2.620 199 T HA -0.374 3.976 4.350 -0.000 0.000 0.267 199 T C 1.767 176.458 174.700 -0.015 0.000 1.044 199 T CA 2.044 64.135 62.100 -0.016 0.000 1.161 199 T CB -0.378 68.481 68.868 -0.014 0.000 0.862 199 T HN 0.346 nan 8.240 nan 0.000 0.438 200 K N 1.000 121.391 120.400 -0.016 0.000 2.052 200 K HA -0.227 4.093 4.320 -0.000 0.000 0.215 200 K C 2.394 178.985 176.600 -0.015 0.000 1.053 200 K CA 1.770 58.048 56.287 -0.015 0.000 0.934 200 K CB -0.393 32.097 32.500 -0.017 0.000 0.717 200 K HN 0.365 nan 8.250 nan 0.000 0.450 201 A N 0.481 123.290 122.820 -0.017 0.000 2.016 201 A HA -0.061 4.259 4.320 -0.000 0.000 0.217 201 A C 0.947 178.523 177.584 -0.014 0.000 1.162 201 A CA 0.771 52.798 52.037 -0.017 0.000 0.662 201 A CB -0.092 18.896 19.000 -0.020 0.000 0.812 201 A HN 0.365 nan 8.150 nan 0.000 0.450 202 N N 0.908 119.600 118.700 -0.014 0.000 2.706 202 N HA 0.214 4.954 4.740 -0.000 0.000 0.240 202 N C -1.245 174.259 175.510 -0.011 0.000 1.039 202 N CA -0.317 52.726 53.050 -0.013 0.000 0.888 202 N CB 0.520 38.999 38.487 -0.013 0.000 1.128 202 N HN 0.171 nan 8.380 nan 0.000 0.512 203 E N 2.056 122.250 120.200 -0.010 0.000 2.406 203 E HA 0.058 4.408 4.350 -0.000 0.000 0.258 203 E C -1.002 175.593 176.600 -0.008 0.000 1.043 203 E CA 0.603 56.998 56.400 -0.009 0.000 0.929 203 E CB -0.009 29.686 29.700 -0.008 0.000 0.969 203 E HN 0.397 nan 8.360 nan 0.000 0.462 204 D N 2.973 123.368 120.400 -0.009 0.000 4.288 204 D HA -0.149 4.491 4.640 -0.000 0.000 0.248 204 D C -1.163 175.131 176.300 -0.009 0.000 1.054 204 D CA 0.627 54.622 54.000 -0.008 0.000 1.179 204 D CB -1.293 39.502 40.800 -0.007 0.000 0.859 204 D HN 0.386 nan 8.370 nan 0.000 0.402 205 I N 0.334 120.898 120.570 -0.010 0.000 2.390 205 I HA 0.225 4.395 4.170 -0.000 0.000 0.283 205 I C 0.887 176.998 176.117 -0.011 0.000 1.016 205 I CA -1.002 60.291 61.300 -0.011 0.000 1.151 205 I CB 1.260 39.252 38.000 -0.013 0.000 1.293 205 I HN -0.121 nan 8.210 nan 0.000 0.458 206 K N 6.195 126.589 120.400 -0.010 0.000 2.586 206 K HA -0.002 4.318 4.320 -0.000 0.000 0.280 206 K C -2.160 174.433 176.600 -0.011 0.000 0.972 206 K CA -0.733 55.549 56.287 -0.009 0.000 1.040 206 K CB 0.220 32.715 32.500 -0.008 0.000 0.870 206 K HN 0.314 nan 8.250 nan 0.000 0.497 207 P HA 0.121 nan 4.420 nan 0.000 0.226 207 P C -1.185 176.108 177.300 -0.012 0.000 1.832 207 P CA -0.082 63.010 63.100 -0.013 0.000 1.092 207 P CB 0.363 32.056 31.700 -0.011 0.000 1.873 208 E N -0.900 119.292 120.200 -0.014 0.000 1.379 208 E HA -0.091 4.259 4.350 -0.000 0.000 0.192 208 E C 0.676 177.268 176.600 -0.014 0.000 0.755 208 E CA 0.022 56.414 56.400 -0.013 0.000 1.015 208 E CB -2.341 27.353 29.700 -0.009 0.000 4.096 208 E HN -0.024 nan 8.360 nan 0.000 0.558 209 N N 1.028 119.719 118.700 -0.014 0.000 2.571 209 N HA 0.082 4.822 4.740 -0.000 0.000 0.189 209 N C -0.097 175.401 175.510 -0.020 0.000 1.154 209 N CA 0.944 53.985 53.050 -0.015 0.000 0.907 209 N CB 0.572 39.051 38.487 -0.013 0.000 0.977 209 N HN 0.382 nan 8.380 nan 0.000 0.449 210 V N -3.328 116.572 119.914 -0.023 0.000 2.914 210 V HA 0.637 4.757 4.120 -0.000 0.000 0.314 210 V C -0.687 175.387 176.094 -0.033 0.000 1.084 210 V CA -1.136 61.147 62.300 -0.029 0.000 0.963 210 V CB 2.235 34.041 31.823 -0.028 0.000 1.025 210 V HN -0.249 nan 8.190 nan 0.000 0.432 211 D N 0.631 121.006 120.400 -0.041 0.000 2.738 211 D HA 0.772 5.412 4.640 -0.000 0.000 0.237 211 D C -1.247 175.021 176.300 -0.053 0.000 1.123 211 D CA -0.129 53.844 54.000 -0.045 0.000 0.856 211 D CB 2.330 43.100 40.800 -0.049 0.000 1.552 211 D HN 0.690 nan 8.370 nan 0.000 0.480 212 V N 1.451 121.328 119.914 -0.062 0.000 2.577 212 V HA 0.597 4.717 4.120 -0.000 0.000 0.303 212 V C -0.717 175.294 176.094 -0.138 0.000 1.042 212 V CA -0.800 61.449 62.300 -0.084 0.000 0.872 212 V CB 1.616 33.394 31.823 -0.076 0.000 0.998 212 V HN 0.746 nan 8.190 nan 0.000 0.423 213 C N 6.000 125.194 119.300 -0.177 0.000 2.620 213 C HA 0.677 5.137 4.460 -0.000 0.000 0.356 213 C C -0.545 174.246 174.990 -0.332 0.000 1.082 213 C CA -0.547 58.254 59.018 -0.362 0.000 1.293 213 C CB 0.491 28.060 27.740 -0.286 0.000 1.836 213 C HN 0.737 nan 8.230 nan 0.000 0.453 214 I N 3.658 123.992 120.570 -0.394 0.000 2.362 214 I HA 0.475 4.645 4.170 -0.000 0.000 0.289 214 I C -0.048 175.963 176.117 -0.177 0.000 0.994 214 I CA -0.262 60.907 61.300 -0.218 0.000 1.158 214 I CB 0.856 38.762 38.000 -0.157 0.000 1.315 214 I HN 0.510 nan 8.210 nan 0.000 0.451 215 I N 6.034 126.564 120.570 -0.067 0.000 2.388 215 I HA 0.193 4.363 4.170 -0.000 0.000 0.281 215 I C 0.152 176.275 176.117 0.011 0.000 1.046 215 I CA -0.480 60.827 61.300 0.012 0.000 1.187 215 I CB 0.959 39.002 38.000 0.073 0.000 1.351 215 I HN 0.624 nan 8.210 nan 0.000 0.472 216 T N 2.088 116.648 114.554 0.010 0.000 2.814 216 T HA 0.085 4.435 4.350 -0.000 0.000 0.297 216 T C 0.957 175.675 174.700 0.030 0.000 0.956 216 T CA -0.551 61.556 62.100 0.012 0.000 1.123 216 T CB 2.017 70.888 68.868 0.006 0.000 0.902 216 T HN 0.295 nan 8.240 nan 0.000 0.528 217 V N 2.557 122.487 119.914 0.027 0.000 3.383 217 V HA -0.022 4.098 4.120 -0.000 0.000 0.272 217 V C 1.359 177.472 176.094 0.032 0.000 1.181 217 V CA 1.029 63.350 62.300 0.035 0.000 1.171 217 V CB -0.872 30.968 31.823 0.029 0.000 0.800 217 V HN 0.765 nan 8.190 nan 0.000 0.515 218 K N 1.748 122.163 120.400 0.026 0.000 2.627 218 K HA 0.166 4.486 4.320 -0.000 0.000 0.212 218 K C 0.207 176.823 176.600 0.027 0.000 1.041 218 K CA 0.803 57.103 56.287 0.022 0.000 1.205 218 K CB -0.268 32.241 32.500 0.014 0.000 0.936 218 K HN 0.870 nan 8.250 nan 0.000 0.489 219 D N -3.363 117.059 120.400 0.037 0.000 4.009 219 D HA -0.007 4.633 4.640 -0.000 0.000 0.329 219 D C 0.037 176.372 176.300 0.058 0.000 0.558 219 D CA 0.208 54.232 54.000 0.041 0.000 0.776 219 D CB -0.975 39.848 40.800 0.038 0.000 1.651 219 D HN -0.006 nan 8.370 nan 0.000 0.171 220 A N 0.298 123.160 122.820 0.071 0.000 2.687 220 A HA -0.123 4.197 4.320 -0.000 0.000 0.299 220 A C 0.225 177.885 177.584 0.125 0.000 1.497 220 A CA 1.601 53.701 52.037 0.105 0.000 0.751 220 A CB -1.427 17.631 19.000 0.097 0.000 1.048 220 A HN 0.625 nan 8.150 nan 0.000 0.464 221 Q N -0.543 119.328 119.800 0.118 0.000 2.315 221 Q HA 0.621 4.961 4.340 -0.000 0.000 0.273 221 Q C -1.348 174.755 176.000 0.172 0.000 1.053 221 Q CA -0.728 55.160 55.803 0.142 0.000 0.817 221 Q CB 1.510 30.308 28.738 0.101 0.000 1.326 221 Q HN 0.982 nan 8.270 nan 0.000 0.423 222 F N 3.803 123.776 119.950 0.037 0.000 2.405 222 F HA 0.612 5.139 4.527 0.000 0.000 0.355 222 F C -0.946 174.867 175.800 0.021 0.000 1.121 222 F CA -0.314 57.703 58.000 0.027 0.000 1.112 222 F CB 0.920 39.939 39.000 0.032 0.000 1.126 222 F HN 0.443 nan 8.300 nan 0.000 0.481 223 K N 4.875 125.013 120.400 -0.437 0.000 2.375 223 K HA 0.448 4.768 4.320 -0.000 0.000 0.249 223 K C -1.076 175.228 176.600 -0.493 0.000 0.942 223 K CA -0.767 55.319 56.287 -0.336 0.000 0.806 223 K CB 1.372 33.790 32.500 -0.137 0.000 1.227 223 K HN 0.477 nan 8.250 nan 0.000 0.430 224 K N 2.331 122.567 120.400 -0.274 0.000 2.090 224 K HA 0.442 4.762 4.320 -0.000 0.000 0.249 224 K C -0.185 176.335 176.600 -0.133 0.000 0.995 224 K CA -0.521 55.644 56.287 -0.203 0.000 0.914 224 K CB 0.885 33.347 32.500 -0.065 0.000 1.057 224 K HN 0.610 nan 8.250 nan 0.000 0.462 225 I N 3.757 124.265 120.570 -0.104 0.000 2.433 225 I HA 0.238 4.408 4.170 -0.000 0.000 0.292 225 I C -1.929 174.162 176.117 -0.043 0.000 1.001 225 I CA -2.148 59.112 61.300 -0.068 0.000 1.119 225 I CB 2.266 40.227 38.000 -0.065 0.000 1.289 225 I HN 0.325 nan 8.210 nan 0.000 0.438 226 P HA 0.186 nan 4.420 nan 0.000 0.276 226 P C -0.523 176.766 177.300 -0.018 0.000 1.252 226 P CA -0.325 62.763 63.100 -0.019 0.000 0.802 226 P CB 0.995 32.687 31.700 -0.014 0.000 1.035 227 V N 2.087 121.993 119.914 -0.013 0.000 2.872 227 V HA -0.009 4.111 4.120 -0.000 0.000 0.307 227 V C 1.375 177.462 176.094 -0.012 0.000 1.072 227 V CA 0.685 62.977 62.300 -0.012 0.000 1.148 227 V CB -0.310 31.508 31.823 -0.009 0.000 0.954 227 V HN 0.793 nan 8.190 nan 0.000 0.490 228 E N 0.832 121.024 120.200 -0.013 0.000 4.380 228 E HA -0.187 4.163 4.350 -0.000 0.000 0.319 228 E C 1.514 178.106 176.600 -0.014 0.000 0.642 228 E CA 1.354 57.747 56.400 -0.012 0.000 1.849 228 E CB -0.926 28.768 29.700 -0.009 0.000 1.830 228 E HN 0.913 nan 8.360 nan 0.000 0.473 229 E N 0.894 121.085 120.200 -0.016 0.000 2.047 229 E HA -0.016 4.334 4.350 -0.000 0.000 0.191 229 E C 2.381 178.969 176.600 -0.021 0.000 0.987 229 E CA 1.011 57.400 56.400 -0.019 0.000 0.799 229 E CB -0.272 29.414 29.700 -0.024 0.000 0.752 229 E HN 0.456 nan 8.360 nan 0.000 0.449 230 I N 1.532 122.089 120.570 -0.022 0.000 2.074 230 I HA -0.385 3.785 4.170 -0.000 0.000 0.238 230 I C 2.752 178.858 176.117 -0.018 0.000 1.037 230 I CA 1.895 63.181 61.300 -0.022 0.000 1.301 230 I CB -0.415 37.573 38.000 -0.021 0.000 1.016 230 I HN 0.102 nan 8.210 nan 0.000 0.400 231 K N 1.519 121.910 120.400 -0.015 0.000 1.984 231 K HA -0.189 4.131 4.320 -0.000 0.000 0.209 231 K C 2.031 178.624 176.600 -0.013 0.000 1.046 231 K CA 1.578 57.857 56.287 -0.013 0.000 0.934 231 K CB -0.103 32.390 32.500 -0.011 0.000 0.717 231 K HN 0.163 nan 8.250 nan 0.000 0.438 232 K N 0.495 120.887 120.400 -0.012 0.000 2.520 232 K HA -0.099 4.221 4.320 -0.000 0.000 0.197 232 K C 1.622 178.215 176.600 -0.013 0.000 1.043 232 K CA 0.707 56.987 56.287 -0.012 0.000 0.944 232 K CB 0.038 32.531 32.500 -0.011 0.000 0.770 232 K HN 0.257 nan 8.250 nan 0.000 0.480 233 L N -0.405 120.809 121.223 -0.014 0.000 2.672 233 L HA 0.170 4.510 4.340 -0.000 0.000 0.236 233 L C 1.606 178.468 176.870 -0.014 0.000 1.092 233 L CA -0.024 54.807 54.840 -0.015 0.000 0.887 233 L CB 0.335 42.384 42.059 -0.017 0.000 1.168 233 L HN 0.117 nan 8.230 nan 0.000 0.502 234 I N 0.178 120.740 120.570 -0.014 0.000 3.680 234 I HA -0.069 4.101 4.170 -0.000 0.000 0.306 234 I C 1.538 177.648 176.117 -0.012 0.000 1.260 234 I CA 0.328 61.620 61.300 -0.013 0.000 1.201 234 I CB 0.077 38.069 38.000 -0.014 0.000 1.009 234 I HN 0.282 nan 8.210 nan 0.000 0.467 235 E N 1.364 121.557 120.200 -0.011 0.000 2.099 235 E HA -0.021 4.329 4.350 -0.000 0.000 0.191 235 E C 0.503 177.097 176.600 -0.010 0.000 0.962 235 E CA 0.398 56.792 56.400 -0.010 0.000 0.826 235 E CB -0.102 29.592 29.700 -0.009 0.000 0.788 235 E HN 0.438 nan 8.360 nan 0.000 0.461 236 K N 1.691 122.085 120.400 -0.010 0.000 2.021 236 K HA 0.125 4.445 4.320 -0.000 0.000 0.238 236 K C 0.354 176.948 176.600 -0.010 0.000 1.149 236 K CA -0.002 56.279 56.287 -0.010 0.000 1.105 236 K CB 0.613 33.107 32.500 -0.010 0.000 1.246 236 K HN -0.112 nan 8.250 nan 0.000 0.307 237 V N 1.317 121.225 119.914 -0.009 0.000 3.079 237 V HA -0.115 4.005 4.120 -0.000 0.000 0.231 237 V C 0.717 176.806 176.094 -0.009 0.000 1.692 237 V CA 0.160 62.455 62.300 -0.009 0.000 1.037 237 V CB 0.262 32.079 31.823 -0.010 0.000 1.015 237 V HN 0.350 nan 8.190 nan 0.000 0.431 238 K N 1.954 122.349 120.400 -0.008 0.000 2.504 238 K HA 0.021 4.341 4.320 -0.000 0.000 0.195 238 K C 1.334 177.930 176.600 -0.007 0.000 1.036 238 K CA 0.738 57.020 56.287 -0.007 0.000 0.984 238 K CB -0.177 32.319 32.500 -0.007 0.000 0.788 238 K HN 0.677 nan 8.250 nan 0.000 0.488 239 K N -0.465 119.930 120.400 -0.007 0.000 2.437 239 K HA 0.204 4.524 4.320 -0.000 0.000 0.205 239 K C 0.457 177.052 176.600 -0.007 0.000 1.026 239 K CA -0.063 56.220 56.287 -0.007 0.000 1.153 239 K CB 0.519 33.014 32.500 -0.007 0.000 0.863 239 K HN -0.207 nan 8.250 nan 0.000 0.502 240 K N 0.557 120.952 120.400 -0.008 0.000 2.425 240 K HA 0.221 4.541 4.320 -0.000 0.000 0.201 240 K C 0.444 177.040 176.600 -0.007 0.000 1.128 240 K CA 0.127 56.409 56.287 -0.008 0.000 1.000 240 K CB 0.642 33.137 32.500 -0.008 0.000 0.961 240 K HN 0.144 nan 8.250 nan 0.000 0.555 241 L N 3.031 124.249 121.223 -0.007 0.000 2.719 241 L HA 0.203 4.543 4.340 -0.000 0.000 0.236 241 L C -1.197 175.670 176.870 -0.006 0.000 1.285 241 L CA -0.307 54.529 54.840 -0.007 0.000 1.222 241 L CB -0.723 41.332 42.059 -0.007 0.000 1.493 241 L HN 0.094 nan 8.230 nan 0.000 0.415 242 N N -0.274 118.422 118.700 -0.006 0.000 2.549 242 N HA 0.187 4.927 4.740 -0.000 0.000 0.290 242 N C -0.059 175.447 175.510 -0.005 0.000 1.122 242 N CA -0.918 52.128 53.050 -0.006 0.000 0.885 242 N CB 1.133 39.617 38.487 -0.006 0.000 1.455 242 N HN 0.354 nan 8.380 nan 0.000 0.521 243 E N -0.421 119.776 120.200 -0.005 0.000 2.670 243 E HA -0.401 3.949 4.350 -0.000 0.000 0.257 243 E C -0.922 175.674 176.600 -0.005 0.000 1.186 243 E CA 1.525 57.922 56.400 -0.005 0.000 0.734 243 E CB -1.290 28.407 29.700 -0.005 0.000 1.325 243 E HN 0.778 nan 8.360 nan 0.000 0.426 244 E N 0.000 120.197 120.200 -0.006 0.000 2.725 244 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 244 E CA 0.000 56.396 56.400 -0.006 0.000 0.976 244 E CB 0.000 29.696 29.700 -0.007 0.000 0.812 244 E HN 0.000 nan 8.360 nan 0.000 0.440