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 1u10_1_E DATA FIRST_RESID 20 DATA SEQUENCE ATPWQKITQP VPGSAQSIGS FSNGCIVGAD TLPIQSEHYQ VXRTDQRRYF DATA SEQUENCE GHPDLVXFIQ RLSSQVSNLG XGTVLIGDXG XPAGGRFNGG HASHQTGLDV DATA SEQUENCE DIFLQLPKTR WTSAQLLRPQ ALDLVSRDGK HVVSTLWKPE IFSLIKLAAQ DATA SEQUENCE DKDVTRIFVN PAIKQQLcLD AGTDRDWLRK VRPWFQHRAH XHVRLRcPAD DATA SEQUENCE SLEcEDQPLP PSGDGcGAEL QSWFEXXXXX XXXXXXXXXP PLPPSCQALL DATA SEQUENCE DEHVI 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 20 A HA 0.000 nan 4.320 nan 0.000 0.244 20 A C 0.000 177.613 177.584 0.049 0.000 1.274 20 A CA 0.000 52.063 52.037 0.044 0.000 0.836 20 A CB 0.000 19.023 19.000 0.037 0.000 0.831 21 T N -1.930 112.676 114.554 0.086 0.000 2.828 21 T HA 0.485 4.835 4.350 -0.001 0.000 0.290 21 T C -1.496 173.214 174.700 0.017 0.000 1.019 21 T CA -0.789 61.371 62.100 0.100 0.000 1.031 21 T CB 0.986 70.012 68.868 0.263 0.000 1.001 21 T HN -0.073 nan 8.240 nan 0.000 0.531 22 P HA 0.040 nan 4.420 nan 0.000 0.220 22 P C 0.753 177.893 177.300 -0.268 0.000 1.148 22 P CA 0.847 63.784 63.100 -0.272 0.000 0.803 22 P CB -0.098 31.319 31.700 -0.472 0.000 0.782 23 W N 0.146 121.447 121.300 0.002 0.000 2.374 23 W HA -0.081 4.578 4.660 -0.002 0.000 0.288 23 W C 2.014 178.540 176.519 0.011 0.000 1.218 23 W CA 0.690 58.037 57.345 0.003 0.000 1.245 23 W CB -1.097 28.374 29.460 0.018 0.000 1.126 23 W HN 0.052 nan 8.180 nan 0.000 0.545 24 Q N -0.008 119.921 119.800 0.215 0.000 2.403 24 Q HA 0.037 4.376 4.340 -0.001 0.000 0.203 24 Q C 1.580 177.616 176.000 0.059 0.000 0.932 24 Q CA 0.605 56.492 55.803 0.140 0.000 0.945 24 Q CB 0.111 28.929 28.738 0.135 0.000 1.045 24 Q HN 0.329 nan 8.270 nan 0.000 0.511 25 K N 0.075 120.487 120.400 0.020 0.000 2.344 25 K HA 0.199 4.518 4.320 -0.001 0.000 0.200 25 K C 0.624 177.203 176.600 -0.036 0.000 1.132 25 K CA -0.238 56.041 56.287 -0.012 0.000 0.935 25 K CB 0.646 33.128 32.500 -0.029 0.000 1.089 25 K HN 0.087 nan 8.250 nan 0.000 0.496 26 I N 2.522 123.056 120.570 -0.060 0.000 2.948 26 I HA -0.220 3.950 4.170 -0.001 0.000 0.303 26 I C 1.121 177.176 176.117 -0.103 0.000 1.224 26 I CA 0.964 62.211 61.300 -0.089 0.000 1.442 26 I CB 0.907 38.842 38.000 -0.109 0.000 1.328 26 I HN 0.388 nan 8.210 nan 0.000 0.578 27 T N 3.203 117.690 114.554 -0.112 0.000 2.955 27 T HA 0.244 4.593 4.350 -0.001 0.000 0.251 27 T C 0.578 175.158 174.700 -0.200 0.000 1.002 27 T CA -0.299 61.730 62.100 -0.119 0.000 0.970 27 T CB 0.378 69.224 68.868 -0.037 0.000 1.091 27 T HN 0.542 nan 8.240 nan 0.000 0.495 28 Q N 1.592 121.280 119.800 -0.186 0.000 2.348 28 Q HA 0.511 4.850 4.340 -0.001 0.000 0.271 28 Q C -2.929 172.930 176.000 -0.236 0.000 1.067 28 Q CA -2.282 53.411 55.803 -0.183 0.000 0.839 28 Q CB 2.121 30.817 28.738 -0.069 0.000 1.354 28 Q HN 0.153 nan 8.270 nan 0.000 0.447 29 P HA 0.054 nan 4.420 nan 0.000 0.272 29 P C -0.631 176.626 177.300 -0.071 0.000 1.223 29 P CA -0.272 62.733 63.100 -0.159 0.000 0.784 29 P CB 0.538 32.202 31.700 -0.061 0.000 0.923 30 V N 5.007 124.898 119.914 -0.038 0.000 2.439 30 V HA 0.134 4.254 4.120 -0.001 0.000 0.271 30 V C -1.605 174.488 176.094 -0.001 0.000 1.040 30 V CA -1.233 61.058 62.300 -0.015 0.000 1.002 30 V CB 0.029 31.858 31.823 0.010 0.000 1.000 30 V HN 0.607 nan 8.190 nan 0.000 0.477 31 P HA 0.448 nan 4.420 nan 0.000 0.269 31 P C 0.224 177.529 177.300 0.008 0.000 1.215 31 P CA 0.569 63.672 63.100 0.006 0.000 0.780 31 P CB 1.234 32.937 31.700 0.005 0.000 0.898 32 G N 0.489 109.294 108.800 0.009 0.000 2.357 32 G HA2 0.098 4.057 3.960 -0.001 0.000 0.289 32 G HA3 0.098 4.057 3.960 -0.001 0.000 0.289 32 G C -0.948 173.956 174.900 0.007 0.000 1.302 32 G CA -0.724 44.382 45.100 0.010 0.000 0.936 32 G HN 0.464 nan 8.290 nan 0.000 0.513 33 S N -0.365 115.340 115.700 0.008 0.000 2.584 33 S HA 0.551 5.020 4.470 -0.001 0.000 0.270 33 S C 0.905 175.504 174.600 -0.003 0.000 1.346 33 S CA 0.361 58.564 58.200 0.004 0.000 1.018 33 S CB 1.235 64.443 63.200 0.013 0.000 0.899 33 S HN 1.845 nan 8.310 nan 0.000 0.542 34 A N 2.543 125.344 122.820 -0.031 0.000 2.396 34 A HA 0.389 4.709 4.320 -0.001 0.000 0.279 34 A C -0.062 177.544 177.584 0.037 0.000 1.165 34 A CA -0.240 51.751 52.037 -0.076 0.000 0.824 34 A CB -0.006 18.806 19.000 -0.312 0.000 1.100 34 A HN 0.572 nan 8.150 nan 0.000 0.516 35 Q N 1.976 121.819 119.800 0.073 0.000 2.294 35 Q HA 0.300 4.639 4.340 -0.001 0.000 0.264 35 Q C -0.958 175.098 176.000 0.094 0.000 0.992 35 Q CA -0.149 55.712 55.803 0.098 0.000 0.747 35 Q CB 1.896 30.663 28.738 0.049 0.000 1.262 35 Q HN 0.666 nan 8.270 nan 0.000 0.452 36 S N 3.201 118.966 115.700 0.107 0.000 2.499 36 S HA 0.524 4.994 4.470 -0.001 0.000 0.275 36 S C 0.325 174.889 174.600 -0.061 0.000 1.257 36 S CA -0.227 57.980 58.200 0.011 0.000 1.050 36 S CB 0.343 63.508 63.200 -0.058 0.000 0.937 36 S HN 0.384 nan 8.310 nan 0.000 0.490 37 I N 2.844 123.360 120.570 -0.090 0.000 2.447 37 I HA 0.624 4.793 4.170 -0.001 0.000 0.287 37 I C 0.679 176.701 176.117 -0.158 0.000 1.023 37 I CA -0.260 60.978 61.300 -0.103 0.000 1.083 37 I CB 1.398 39.363 38.000 -0.058 0.000 1.245 37 I HN 0.871 nan 8.210 nan 0.000 0.434 38 G N 4.896 113.598 108.800 -0.165 0.000 2.466 38 G HA2 -0.151 3.808 3.960 -0.001 0.000 0.218 38 G HA3 -0.151 3.808 3.960 -0.001 0.000 0.218 38 G C -0.432 174.305 174.900 -0.271 0.000 1.237 38 G CA -0.164 44.826 45.100 -0.184 0.000 0.954 38 G HN 0.902 nan 8.290 nan 0.000 0.580 39 S N -0.900 114.639 115.700 -0.268 0.000 2.664 39 S HA 0.740 5.209 4.470 -0.001 0.000 0.304 39 S C 0.941 175.322 174.600 -0.365 0.000 1.099 39 S CA 0.207 58.196 58.200 -0.353 0.000 1.003 39 S CB 1.600 64.710 63.200 -0.150 0.000 1.092 39 S HN 0.936 nan 8.310 nan 0.000 0.525 40 F N 0.998 120.888 119.950 -0.099 0.000 2.192 40 F HA -0.036 4.492 4.527 0.000 0.000 0.301 40 F C 2.213 177.933 175.800 -0.133 0.000 1.079 40 F CA 1.146 59.079 58.000 -0.111 0.000 1.303 40 F CB -0.445 38.499 39.000 -0.094 0.000 1.024 40 F HN 0.497 nan 8.300 nan 0.000 0.494 41 S N -0.895 114.817 115.700 0.019 0.000 2.601 41 S HA 0.163 4.633 4.470 -0.001 0.000 0.244 41 S C -0.121 174.427 174.600 -0.086 0.000 1.001 41 S CA -0.170 58.004 58.200 -0.044 0.000 0.984 41 S CB -0.374 62.803 63.200 -0.038 0.000 0.842 41 S HN 0.358 nan 8.310 nan 0.000 0.474 42 N N 0.560 119.183 118.700 -0.129 0.000 3.560 42 N HA 0.353 5.093 4.740 -0.001 0.000 0.183 42 N C -0.444 174.945 175.510 -0.201 0.000 1.495 42 N CA 0.252 53.209 53.050 -0.156 0.000 0.793 42 N CB 0.112 38.534 38.487 -0.107 0.000 1.681 42 N HN 0.262 nan 8.380 nan 0.000 0.667 43 G N 0.082 108.718 108.800 -0.274 0.000 2.500 43 G HA2 0.631 4.590 3.960 -0.001 0.000 0.299 43 G HA3 0.631 4.590 3.960 -0.001 0.000 0.299 43 G C -1.073 173.578 174.900 -0.416 0.000 1.242 43 G CA 0.063 44.988 45.100 -0.292 0.000 0.859 43 G HN 1.234 nan 8.290 nan 0.000 0.481 44 C N -1.599 117.508 119.300 -0.321 0.000 3.284 44 C HA 0.885 5.344 4.460 -0.001 0.000 0.348 44 C C -1.245 173.678 174.990 -0.112 0.000 1.448 44 C CA -0.970 57.856 59.018 -0.321 0.000 1.223 44 C CB 0.955 28.440 27.740 -0.424 0.000 1.588 44 C HN 1.375 nan 8.230 nan 0.000 0.451 45 I N 1.187 121.752 120.570 -0.009 0.000 2.656 45 I HA 0.715 4.884 4.170 -0.001 0.000 0.292 45 I C -1.294 174.865 176.117 0.071 0.000 1.144 45 I CA -0.579 60.744 61.300 0.038 0.000 1.038 45 I CB 2.007 40.043 38.000 0.059 0.000 1.244 45 I HN 0.746 nan 8.210 nan 0.000 0.420 46 V N 6.158 126.108 119.914 0.060 0.000 2.532 46 V HA 0.596 4.715 4.120 -0.001 0.000 0.295 46 V C 0.869 176.982 176.094 0.031 0.000 1.041 46 V CA 0.454 62.785 62.300 0.052 0.000 0.926 46 V CB 1.340 33.191 31.823 0.046 0.000 0.992 46 V HN 1.068 nan 8.190 nan 0.000 0.457 47 G N 3.694 112.508 108.800 0.022 0.000 2.295 47 G HA2 -0.066 3.893 3.960 -0.001 0.000 0.287 47 G HA3 -0.066 3.893 3.960 -0.001 0.000 0.287 47 G C 0.362 175.267 174.900 0.007 0.000 1.055 47 G CA 0.151 45.256 45.100 0.009 0.000 0.922 47 G HN 1.499 nan 8.290 nan 0.000 0.503 48 A N -0.474 122.368 122.820 0.036 0.000 2.483 48 A HA 0.518 4.837 4.320 -0.001 0.000 0.238 48 A C 0.616 178.266 177.584 0.111 0.000 1.070 48 A CA 0.578 52.660 52.037 0.075 0.000 0.770 48 A CB 0.475 19.550 19.000 0.125 0.000 1.008 48 A HN 0.474 nan 8.150 nan 0.000 0.497 49 D N -0.328 120.137 120.400 0.109 0.000 2.340 49 D HA 0.586 5.226 4.640 -0.001 0.000 0.251 49 D C -0.362 176.052 176.300 0.191 0.000 1.080 49 D CA 0.261 54.329 54.000 0.113 0.000 0.971 49 D CB 1.201 42.031 40.800 0.050 0.000 1.137 49 D HN 0.403 nan 8.370 nan 0.000 0.475 50 T N 1.498 116.144 114.554 0.155 0.000 2.829 50 T HA 0.337 4.687 4.350 -0.001 0.000 0.280 50 T C -0.398 174.342 174.700 0.067 0.000 0.999 50 T CA -0.604 61.553 62.100 0.094 0.000 0.983 50 T CB 1.064 70.017 68.868 0.142 0.000 0.968 50 T HN 0.209 nan 8.240 nan 0.000 0.446 51 L N 6.005 127.255 121.223 0.044 0.000 2.433 51 L HA 0.357 4.696 4.340 -0.001 0.000 0.275 51 L C -2.316 174.593 176.870 0.065 0.000 1.128 51 L CA -1.546 53.323 54.840 0.049 0.000 0.875 51 L CB -0.039 42.020 42.059 0.000 0.000 1.171 51 L HN 0.359 nan 8.230 nan 0.000 0.463 52 P HA -0.044 nan 4.420 nan 0.000 0.261 52 P C 0.734 178.069 177.300 0.059 0.000 1.173 52 P CA 0.020 63.162 63.100 0.070 0.000 0.760 52 P CB 0.426 32.173 31.700 0.079 0.000 0.783 53 I N 0.728 121.263 120.570 -0.058 0.000 2.286 53 I HA -0.105 4.064 4.170 -0.001 0.000 0.245 53 I C 1.055 177.107 176.117 -0.108 0.000 1.104 53 I CA 1.615 62.848 61.300 -0.112 0.000 1.397 53 I CB -0.790 37.095 38.000 -0.192 0.000 1.072 53 I HN 0.405 nan 8.210 nan 0.000 0.417 54 Q N 1.143 120.867 119.800 -0.127 0.000 2.243 54 Q HA 0.487 4.826 4.340 -0.001 0.000 0.252 54 Q C -0.244 175.581 176.000 -0.292 0.000 0.909 54 Q CA -0.029 55.664 55.803 -0.183 0.000 0.922 54 Q CB 2.413 31.070 28.738 -0.134 0.000 1.215 54 Q HN 0.149 nan 8.270 nan 0.000 0.427 55 S N 0.809 116.252 115.700 -0.428 0.000 2.565 55 S HA 0.225 4.694 4.470 -0.001 0.000 0.274 55 S C -0.461 173.822 174.600 -0.528 0.000 1.144 55 S CA -0.439 57.401 58.200 -0.601 0.000 0.849 55 S CB 1.025 63.478 63.200 -1.246 0.000 1.103 55 S HN 0.467 nan 8.310 nan 0.000 0.455 56 E N 1.156 121.019 120.200 -0.561 0.000 2.479 56 E HA 0.159 4.509 4.350 -0.001 0.000 0.193 56 E C 0.431 176.787 176.600 -0.408 0.000 1.049 56 E CA 0.501 56.627 56.400 -0.457 0.000 0.870 56 E CB -0.009 29.435 29.700 -0.425 0.000 0.944 56 E HN 0.732 nan 8.360 nan 0.000 0.492 57 H N -1.784 117.141 119.070 -0.240 0.000 2.855 57 H HA 0.101 4.656 4.556 -0.001 0.000 0.259 57 H C -0.085 175.207 175.328 -0.059 0.000 0.972 57 H CA -0.090 55.886 56.048 -0.119 0.000 1.213 57 H CB 0.698 30.438 29.762 -0.036 0.000 1.451 57 H HN 0.054 nan 8.280 nan 0.000 0.484 58 Y N -1.123 119.170 120.300 -0.012 0.000 2.655 58 Y HA 0.617 5.167 4.550 -0.000 0.000 0.336 58 Y C -1.730 174.111 175.900 -0.098 0.000 1.154 58 Y CA -1.547 56.515 58.100 -0.063 0.000 1.055 58 Y CB 1.392 39.820 38.460 -0.054 0.000 1.295 58 Y HN -0.191 nan 8.280 nan 0.000 0.465 59 Q N 1.106 120.987 119.800 0.136 0.000 2.389 59 Q HA 0.729 5.069 4.340 -0.001 0.000 0.277 59 Q C -1.378 174.661 176.000 0.064 0.000 1.082 59 Q CA -1.216 54.602 55.803 0.026 0.000 0.810 59 Q CB 3.580 32.264 28.738 -0.090 0.000 1.374 59 Q HN 0.655 nan 8.270 nan 0.000 0.422 63 T N -1.970 112.600 114.554 0.027 0.000 3.025 63 T HA -0.173 4.176 4.350 -0.001 0.000 0.270 63 T C 1.495 176.301 174.700 0.177 0.000 1.126 63 T CA 1.611 63.753 62.100 0.069 0.000 1.105 63 T CB -0.187 68.591 68.868 -0.150 0.000 0.884 63 T HN 0.383 nan 8.240 nan 0.000 0.522 64 D N 1.668 122.126 120.400 0.097 0.000 2.219 64 D HA -0.192 4.447 4.640 -0.001 0.000 0.205 64 D C 1.810 178.167 176.300 0.096 0.000 0.970 64 D CA 0.785 54.840 54.000 0.092 0.000 0.851 64 D CB -0.422 40.406 40.800 0.047 0.000 0.943 64 D HN 0.489 nan 8.370 nan 0.000 0.488 65 Q N -0.045 119.803 119.800 0.080 0.000 2.472 65 Q HA 0.086 4.425 4.340 -0.001 0.000 0.208 65 Q C 0.134 176.177 176.000 0.071 0.000 0.958 65 Q CA -0.120 55.700 55.803 0.029 0.000 0.932 65 Q CB 0.023 28.728 28.738 -0.056 0.000 1.007 65 Q HN 0.224 nan 8.270 nan 0.000 0.508 66 R N 0.583 121.197 120.500 0.189 0.000 3.333 66 R HA -0.192 4.148 4.340 -0.001 0.000 0.256 66 R C -0.467 175.906 176.300 0.121 0.000 1.010 66 R CA 0.453 56.649 56.100 0.159 0.000 0.680 66 R CB -1.242 29.154 30.300 0.160 0.000 1.102 66 R HN 0.267 nan 8.270 nan 0.000 0.440 67 R N 0.788 121.348 120.500 0.099 0.000 2.865 67 R HA 0.087 4.427 4.340 -0.001 0.000 0.370 67 R C -0.307 176.080 176.300 0.145 0.000 1.168 67 R CA -0.081 56.098 56.100 0.131 0.000 1.058 67 R CB 0.381 30.660 30.300 -0.034 0.000 1.419 67 R HN 0.387 nan 8.270 nan 0.000 0.580 68 Y N -1.909 118.347 120.300 -0.073 0.000 2.734 68 Y HA 0.469 5.019 4.550 -0.000 0.000 0.278 68 Y C -0.534 175.083 175.900 -0.473 0.000 1.108 68 Y CA -1.271 56.669 58.100 -0.267 0.000 1.211 68 Y CB -0.189 38.075 38.460 -0.327 0.000 1.182 68 Y HN -0.195 nan 8.280 nan 0.000 0.547 69 F N 0.613 120.573 119.950 0.016 0.000 2.541 69 F HA 0.935 5.462 4.527 -0.001 0.000 0.331 69 F C 0.753 176.609 175.800 0.093 0.000 1.057 69 F CA -0.791 57.228 58.000 0.033 0.000 0.975 69 F CB 2.055 41.030 39.000 -0.042 0.000 1.246 69 F HN 0.215 nan 8.300 nan 0.000 0.484 70 G N -0.714 108.247 108.800 0.268 0.000 2.340 70 G HA2 0.150 4.110 3.960 -0.001 0.000 0.299 70 G HA3 0.150 4.110 3.960 -0.001 0.000 0.299 70 G C -2.122 172.882 174.900 0.174 0.000 1.291 70 G CA -0.936 44.290 45.100 0.210 0.000 0.841 70 G HN 0.757 nan 8.290 nan 0.000 0.500 71 H N 0.743 119.869 119.070 0.093 0.000 2.707 71 H HA 0.237 4.792 4.556 -0.001 0.000 0.359 71 H C -1.432 173.943 175.328 0.077 0.000 1.113 71 H CA -0.797 55.294 56.048 0.072 0.000 1.422 71 H CB 1.951 31.742 29.762 0.048 0.000 1.443 71 H HN 0.041 nan 8.280 nan 0.000 0.591 72 P HA -0.156 nan 4.420 nan 0.000 0.217 72 P C 0.765 178.182 177.300 0.196 0.000 1.148 72 P CA 1.401 64.501 63.100 0.001 0.000 0.828 72 P CB 0.342 31.975 31.700 -0.112 0.000 0.783 73 D N -1.380 119.293 120.400 0.455 0.000 2.178 73 D HA -0.116 4.523 4.640 -0.001 0.000 0.201 73 D C 1.760 178.193 176.300 0.222 0.000 0.980 73 D CA 0.745 54.914 54.000 0.283 0.000 0.842 73 D CB -0.746 40.165 40.800 0.186 0.000 0.948 73 D HN 0.086 nan 8.370 nan 0.000 0.472 74 L N 0.353 121.711 121.223 0.226 0.000 2.072 74 L HA -0.010 4.330 4.340 -0.001 0.000 0.205 74 L C 0.912 177.900 176.870 0.196 0.000 1.079 74 L CA 0.829 55.787 54.840 0.197 0.000 0.752 74 L CB -0.107 42.050 42.059 0.165 0.000 0.906 74 L HN -0.219 nan 8.230 nan 0.000 0.436 78 I N 1.792 122.208 120.570 -0.257 0.000 2.179 78 I HA -0.269 3.901 4.170 -0.001 0.000 0.242 78 I C 2.113 178.045 176.117 -0.308 0.000 1.088 78 I CA 2.064 63.121 61.300 -0.404 0.000 1.357 78 I CB -0.474 37.345 38.000 -0.301 0.000 1.051 78 I HN 0.369 nan 8.210 nan 0.000 0.409 79 Q N 0.139 119.859 119.800 -0.132 0.000 2.050 79 Q HA -0.260 4.079 4.340 -0.001 0.000 0.202 79 Q C 2.343 178.319 176.000 -0.041 0.000 0.980 79 Q CA 1.712 57.538 55.803 0.037 0.000 0.840 79 Q CB -0.272 28.524 28.738 0.097 0.000 0.898 79 Q HN 0.395 nan 8.270 nan 0.000 0.424 80 R N 0.450 120.878 120.500 -0.120 0.000 2.073 80 R HA -0.181 4.158 4.340 -0.001 0.000 0.234 80 R C 2.211 178.373 176.300 -0.230 0.000 1.134 80 R CA 1.200 57.215 56.100 -0.141 0.000 0.952 80 R CB -0.274 29.966 30.300 -0.101 0.000 0.850 80 R HN 0.246 nan 8.270 nan 0.000 0.433 81 L N 0.536 121.516 121.223 -0.406 0.000 2.005 81 L HA -0.083 4.257 4.340 -0.001 0.000 0.207 81 L C 2.112 178.826 176.870 -0.260 0.000 1.072 81 L CA 2.017 56.610 54.840 -0.412 0.000 0.744 81 L CB -0.647 40.981 42.059 -0.718 0.000 0.895 81 L HN 0.120 nan 8.230 nan 0.000 0.433 82 S N -0.831 114.746 115.700 -0.205 0.000 2.365 82 S HA -0.261 4.208 4.470 -0.001 0.000 0.225 82 S C 2.134 176.630 174.600 -0.173 0.000 1.039 82 S CA 1.618 59.780 58.200 -0.063 0.000 1.033 82 S CB -0.665 62.652 63.200 0.194 0.000 0.887 82 S HN 0.642 nan 8.310 nan 0.000 0.447 83 S N 0.832 116.368 115.700 -0.272 0.000 2.370 83 S HA -0.191 4.279 4.470 -0.001 0.000 0.226 83 S C 2.017 176.394 174.600 -0.372 0.000 1.033 83 S CA 1.427 59.283 58.200 -0.574 0.000 1.011 83 S CB -0.345 62.654 63.200 -0.335 0.000 0.852 83 S HN 0.538 nan 8.310 nan 0.000 0.457 84 Q N -0.037 119.622 119.800 -0.234 0.000 2.030 84 Q HA -0.098 4.242 4.340 -0.001 0.000 0.204 84 Q C 2.308 178.214 176.000 -0.157 0.000 0.986 84 Q CA 1.877 57.576 55.803 -0.173 0.000 0.843 84 Q CB -0.422 28.228 28.738 -0.147 0.000 0.904 84 Q HN 0.441 nan 8.270 nan 0.000 0.420 85 V N 0.477 120.299 119.914 -0.153 0.000 2.252 85 V HA -0.322 3.798 4.120 -0.001 0.000 0.249 85 V C 2.374 178.404 176.094 -0.106 0.000 1.056 85 V CA 2.024 64.254 62.300 -0.116 0.000 1.022 85 V CB -0.822 30.941 31.823 -0.100 0.000 0.641 85 V HN 0.386 nan 8.190 nan 0.000 0.445 86 S N 0.509 116.126 115.700 -0.138 0.000 2.359 86 S HA -0.251 4.218 4.470 -0.001 0.000 0.223 86 S C 1.761 176.307 174.600 -0.090 0.000 1.039 86 S CA 2.071 60.208 58.200 -0.104 0.000 1.042 86 S CB -0.538 62.544 63.200 -0.195 0.000 0.915 86 S HN 0.692 nan 8.310 nan 0.000 0.439 87 N N 0.961 119.583 118.700 -0.130 0.000 2.571 87 N HA 0.072 4.811 4.740 -0.001 0.000 0.189 87 N C 0.878 176.350 175.510 -0.064 0.000 1.154 87 N CA 0.417 53.416 53.050 -0.086 0.000 0.907 87 N CB -0.199 38.230 38.487 -0.096 0.000 0.977 87 N HN 0.446 nan 8.380 nan 0.000 0.449 88 L N -0.306 120.876 121.223 -0.067 0.000 2.700 88 L HA 0.243 4.583 4.340 -0.001 0.000 0.234 88 L C 0.982 177.828 176.870 -0.041 0.000 1.156 88 L CA -0.350 54.459 54.840 -0.053 0.000 0.946 88 L CB -0.315 41.708 42.059 -0.061 0.000 1.216 88 L HN 0.046 nan 8.230 nan 0.000 0.493 92 T N 0.625 115.158 114.554 -0.035 0.000 2.799 92 T HA 0.533 4.883 4.350 -0.001 0.000 0.286 92 T C 0.360 175.021 174.700 -0.065 0.000 0.973 92 T CA -0.234 61.840 62.100 -0.042 0.000 1.035 92 T CB 1.553 70.377 68.868 -0.073 0.000 0.932 92 T HN 0.512 nan 8.240 nan 0.000 0.469 93 V N 4.757 124.662 119.914 -0.015 0.000 2.614 93 V HA 0.287 4.407 4.120 -0.001 0.000 0.291 93 V C 0.151 176.221 176.094 -0.041 0.000 1.049 93 V CA -0.493 61.797 62.300 -0.016 0.000 1.038 93 V CB 0.663 32.496 31.823 0.016 0.000 0.980 93 V HN 0.680 nan 8.190 nan 0.000 0.481 94 L N 5.733 126.911 121.223 -0.076 0.000 2.298 94 L HA 0.508 4.848 4.340 -0.001 0.000 0.284 94 L C -0.551 176.305 176.870 -0.024 0.000 1.013 94 L CA -0.435 54.320 54.840 -0.142 0.000 0.824 94 L CB 1.364 43.247 42.059 -0.293 0.000 1.221 94 L HN 0.423 nan 8.230 nan 0.000 0.418 95 I N 2.463 123.016 120.570 -0.029 0.000 2.353 95 I HA 0.411 4.581 4.170 -0.001 0.000 0.293 95 I C 0.862 177.004 176.117 0.042 0.000 0.992 95 I CA 0.042 61.348 61.300 0.010 0.000 1.268 95 I CB 1.233 39.195 38.000 -0.064 0.000 1.387 95 I HN 0.614 nan 8.210 nan 0.000 0.478 96 G N 5.220 114.100 108.800 0.132 0.000 2.945 96 G HA2 0.249 4.209 3.960 -0.001 0.000 0.156 96 G HA3 0.249 4.209 3.960 -0.001 0.000 0.156 96 G C -0.105 174.853 174.900 0.097 0.000 1.375 96 G CA -0.285 44.892 45.100 0.129 0.000 1.039 96 G HN 0.501 nan 8.290 nan 0.000 0.586 102 A N 0.438 123.266 122.820 0.014 0.000 2.631 102 A HA 0.666 4.986 4.320 -0.001 0.000 0.294 102 A C 0.943 178.632 177.584 0.174 0.000 1.156 102 A CA 0.916 53.045 52.037 0.154 0.000 0.963 102 A CB -0.290 18.880 19.000 0.282 0.000 1.202 102 A HN 0.565 nan 8.150 nan 0.000 0.523 103 G N -0.391 108.473 108.800 0.107 0.000 2.562 103 G HA2 0.397 4.357 3.960 -0.001 0.000 0.250 103 G HA3 0.397 4.357 3.960 -0.001 0.000 0.250 103 G C 1.098 175.952 174.900 -0.077 0.000 1.269 103 G CA 0.296 45.400 45.100 0.007 0.000 0.919 103 G HN 2.636 nan 8.290 nan 0.000 0.574 104 G N -1.542 107.061 108.800 -0.328 0.000 2.712 104 G HA2 0.301 4.261 3.960 -0.001 0.000 0.683 104 G HA3 0.301 4.261 3.960 -0.001 0.000 0.683 104 G C -0.023 174.734 174.900 -0.239 0.000 1.320 104 G CA 0.731 45.521 45.100 -0.516 0.000 0.847 104 G HN 1.621 nan 8.290 nan 0.000 0.553 105 R N -0.204 120.180 120.500 -0.193 0.000 2.442 105 R HA 0.453 4.792 4.340 -0.001 0.000 0.291 105 R C 0.570 176.957 176.300 0.145 0.000 1.069 105 R CA -0.415 55.646 56.100 -0.065 0.000 1.022 105 R CB 0.015 30.293 30.300 -0.037 0.000 0.976 105 R HN 0.364 nan 8.270 nan 0.000 0.443 106 F N 2.745 122.716 119.950 0.035 0.000 2.553 106 F HA -0.056 4.471 4.527 -0.000 0.000 0.356 106 F C 1.306 177.125 175.800 0.031 0.000 1.142 106 F CA -0.290 57.727 58.000 0.028 0.000 1.322 106 F CB 0.564 39.562 39.000 -0.003 0.000 1.126 106 F HN 0.579 nan 8.300 nan 0.000 0.599 107 N N 2.462 121.287 118.700 0.208 0.000 3.105 107 N HA 0.367 5.107 4.740 -0.001 0.000 0.256 107 N C -0.605 174.945 175.510 0.067 0.000 1.174 107 N CA 0.136 53.256 53.050 0.117 0.000 1.030 107 N CB 0.220 38.758 38.487 0.084 0.000 1.305 107 N HN 0.835 nan 8.380 nan 0.000 0.509 108 G N 0.295 109.150 108.800 0.093 0.000 3.226 108 G HA2 0.495 4.454 3.960 -0.001 0.000 0.685 108 G HA3 0.495 4.454 3.960 -0.001 0.000 0.685 108 G C -0.027 174.892 174.900 0.032 0.000 1.207 108 G CA -0.287 44.838 45.100 0.041 0.000 0.877 108 G HN 1.084 nan 8.290 nan 0.000 0.585 109 G N 1.394 110.224 108.800 0.050 0.000 2.352 109 G HA2 0.280 4.240 3.960 -0.001 0.000 0.324 109 G HA3 0.280 4.240 3.960 -0.001 0.000 0.324 109 G C -0.109 174.896 174.900 0.176 0.000 1.249 109 G CA 0.095 45.207 45.100 0.020 0.000 1.053 109 G HN 1.567 nan 8.290 nan 0.000 0.492 110 H N 0.009 119.200 119.070 0.201 0.000 2.757 110 H HA 0.405 4.961 4.556 -0.001 0.000 0.370 110 H C 1.670 177.073 175.328 0.125 0.000 1.172 110 H CA 0.193 56.336 56.048 0.159 0.000 1.426 110 H CB 1.234 31.123 29.762 0.213 0.000 1.438 110 H HN 0.850 nan 8.280 nan 0.000 0.612 111 A N 1.837 124.767 122.820 0.184 0.000 2.169 111 A HA -0.043 4.277 4.320 -0.001 0.000 0.212 111 A C 1.455 179.028 177.584 -0.018 0.000 1.153 111 A CA 0.894 52.968 52.037 0.062 0.000 0.756 111 A CB -0.291 18.730 19.000 0.034 0.000 0.813 111 A HN 0.648 nan 8.150 nan 0.000 0.471 112 S N -2.426 113.275 115.700 0.002 0.000 3.006 112 S HA 0.342 4.812 4.470 -0.001 0.000 0.225 112 S C 0.655 175.233 174.600 -0.037 0.000 1.097 112 S CA 0.374 58.559 58.200 -0.026 0.000 1.260 112 S CB -0.141 63.033 63.200 -0.043 0.000 1.085 112 S HN 0.506 nan 8.310 nan 0.000 0.568 113 H N 0.297 119.325 119.070 -0.070 0.000 3.211 113 H HA -0.131 4.424 4.556 -0.001 0.000 0.240 113 H C 0.946 176.114 175.328 -0.266 0.000 1.148 113 H CA 1.099 57.042 56.048 -0.175 0.000 1.160 113 H CB -1.667 27.772 29.762 -0.539 0.000 1.232 113 H HN 0.651 nan 8.280 nan 0.000 0.321 114 Q N -0.051 119.670 119.800 -0.132 0.000 2.389 114 Q HA -0.009 4.330 4.340 -0.001 0.000 0.204 114 Q C 1.785 177.693 176.000 -0.153 0.000 0.944 114 Q CA 1.621 57.313 55.803 -0.185 0.000 0.908 114 Q CB 0.369 28.974 28.738 -0.221 0.000 1.002 114 Q HN 0.563 nan 8.270 nan 0.000 0.493 115 T N -4.044 110.446 114.554 -0.107 0.000 3.174 115 T HA 0.384 4.733 4.350 -0.001 0.000 0.269 115 T C 1.014 175.711 174.700 -0.005 0.000 1.017 115 T CA 0.166 62.199 62.100 -0.112 0.000 0.899 115 T CB 0.757 69.471 68.868 -0.258 0.000 1.077 115 T HN 0.302 nan 8.240 nan 0.000 0.552 116 G N 1.622 110.456 108.800 0.057 0.000 2.198 116 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.260 116 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.260 116 G C 0.362 175.342 174.900 0.133 0.000 1.025 116 G CA 0.533 45.711 45.100 0.129 0.000 0.769 116 G HN 0.629 nan 8.290 nan 0.000 0.507 117 L N -0.873 120.414 121.223 0.108 0.000 3.135 117 L HA 0.352 4.691 4.340 -0.001 0.000 0.279 117 L C -0.115 176.766 176.870 0.019 0.000 1.200 117 L CA -0.345 54.559 54.840 0.107 0.000 1.016 117 L CB 0.441 42.628 42.059 0.213 0.000 1.391 117 L HN 0.047 nan 8.230 nan 0.000 0.588 118 D N 0.797 121.163 120.400 -0.055 0.000 2.362 118 D HA 0.503 5.143 4.640 -0.001 0.000 0.247 118 D C -0.974 175.187 176.300 -0.232 0.000 1.050 118 D CA -0.103 53.693 54.000 -0.340 0.000 0.839 118 D CB 3.685 44.111 40.800 -0.624 0.000 1.283 118 D HN -0.284 nan 8.370 nan 0.000 0.477 119 V N 1.853 121.620 119.914 -0.246 0.000 2.733 119 V HA 0.225 4.345 4.120 -0.001 0.000 0.306 119 V C -1.637 174.531 176.094 0.122 0.000 1.084 119 V CA -0.716 61.630 62.300 0.075 0.000 0.905 119 V CB 2.212 34.107 31.823 0.120 0.000 1.010 119 V HN 0.366 nan 8.190 nan 0.000 0.424 120 D N 6.404 126.996 120.400 0.320 0.000 2.225 120 D HA 0.528 5.167 4.640 -0.001 0.000 0.248 120 D C -0.350 176.147 176.300 0.329 0.000 1.096 120 D CA 0.330 54.542 54.000 0.353 0.000 0.863 120 D CB 2.013 43.010 40.800 0.327 0.000 1.156 120 D HN 0.495 nan 8.370 nan 0.000 0.450 121 I N 2.082 122.854 120.570 0.337 0.000 2.406 121 I HA 0.236 4.405 4.170 -0.001 0.000 0.290 121 I C 0.012 176.311 176.117 0.303 0.000 0.999 121 I CA -0.969 60.491 61.300 0.268 0.000 1.124 121 I CB 1.611 39.712 38.000 0.169 0.000 1.289 121 I HN 0.186 nan 8.210 nan 0.000 0.441 122 F N 6.177 126.139 119.950 0.020 0.000 2.538 122 F HA 0.158 4.684 4.527 -0.001 0.000 0.371 122 F C 0.632 176.371 175.800 -0.101 0.000 1.087 122 F CA -0.292 57.606 58.000 -0.170 0.000 1.250 122 F CB 0.663 39.542 39.000 -0.202 0.000 1.110 122 F HN 0.335 nan 8.300 nan 0.000 0.570 123 L N 6.412 127.406 121.223 -0.381 0.000 2.672 123 L HA 0.204 4.544 4.340 -0.001 0.000 0.238 123 L C -0.366 176.342 176.870 -0.270 0.000 1.392 123 L CA 0.332 55.029 54.840 -0.239 0.000 1.238 123 L CB -0.715 41.248 42.059 -0.160 0.000 1.548 123 L HN 0.637 nan 8.230 nan 0.000 0.423 124 Q N 1.165 120.865 119.800 -0.166 0.000 2.320 124 Q HA 0.462 4.802 4.340 -0.001 0.000 0.272 124 Q C -1.212 174.774 176.000 -0.024 0.000 1.023 124 Q CA -0.547 55.217 55.803 -0.066 0.000 0.855 124 Q CB 2.903 31.669 28.738 0.047 0.000 1.367 124 Q HN 0.335 nan 8.270 nan 0.000 0.406 125 L N 4.838 126.044 121.223 -0.028 0.000 2.445 125 L HA 0.396 4.735 4.340 -0.001 0.000 0.252 125 L C -2.101 174.764 176.870 -0.008 0.000 1.105 125 L CA -1.623 53.193 54.840 -0.041 0.000 0.943 125 L CB 1.030 43.057 42.059 -0.054 0.000 1.277 125 L HN 0.348 nan 8.230 nan 0.000 0.465 126 P HA -0.025 nan 4.420 nan 0.000 0.262 126 P C -0.169 177.157 177.300 0.042 0.000 1.182 126 P CA 0.046 63.191 63.100 0.075 0.000 0.761 126 P CB 1.019 32.758 31.700 0.065 0.000 0.795 127 K N 0.880 121.319 120.400 0.065 0.000 2.458 127 K HA 0.126 4.446 4.320 -0.001 0.000 0.194 127 K C 0.294 176.924 176.600 0.050 0.000 1.024 127 K CA 0.428 56.739 56.287 0.040 0.000 1.108 127 K CB 0.337 32.857 32.500 0.033 0.000 0.846 127 K HN 0.446 nan 8.250 nan 0.000 0.518 128 T N 0.578 115.183 114.554 0.085 0.000 2.952 128 T HA 0.277 4.626 4.350 -0.001 0.000 0.305 128 T C -0.706 174.075 174.700 0.135 0.000 1.064 128 T CA -0.738 61.418 62.100 0.093 0.000 1.008 128 T CB 1.827 70.755 68.868 0.101 0.000 1.078 128 T HN 0.049 nan 8.240 nan 0.000 0.459 129 R N 1.636 122.190 120.500 0.090 0.000 2.570 129 R HA 0.152 4.491 4.340 -0.001 0.000 0.277 129 R C -0.266 176.177 176.300 0.239 0.000 1.039 129 R CA -0.288 55.868 56.100 0.093 0.000 1.065 129 R CB 0.450 30.768 30.300 0.029 0.000 0.964 129 R HN 0.459 nan 8.270 nan 0.000 0.428 130 W N 1.546 122.835 121.300 -0.018 0.000 2.161 130 W HA 0.065 4.724 4.660 -0.001 0.000 0.344 130 W C 0.889 177.391 176.519 -0.028 0.000 1.262 130 W CA -0.732 56.602 57.345 -0.019 0.000 1.270 130 W CB 0.253 29.699 29.460 -0.023 0.000 1.126 130 W HN 0.551 nan 8.180 nan 0.000 0.598 131 T N -1.831 112.816 114.554 0.155 0.000 2.754 131 T HA 0.159 4.509 4.350 -0.001 0.000 0.286 131 T C 1.114 175.861 174.700 0.078 0.000 0.997 131 T CA -0.329 61.812 62.100 0.069 0.000 0.982 131 T CB 0.908 69.779 68.868 0.005 0.000 1.027 131 T HN 0.276 nan 8.240 nan 0.000 0.529 132 S N 0.545 116.268 115.700 0.037 0.000 2.368 132 S HA -0.052 4.417 4.470 -0.001 0.000 0.225 132 S C 2.485 177.100 174.600 0.025 0.000 1.030 132 S CA 1.039 59.256 58.200 0.028 0.000 0.999 132 S CB -1.022 62.181 63.200 0.006 0.000 0.844 132 S HN 0.863 nan 8.310 nan 0.000 0.459 133 A N 1.489 124.312 122.820 0.005 0.000 1.865 133 A HA -0.216 4.104 4.320 -0.001 0.000 0.217 133 A C 2.089 179.660 177.584 -0.022 0.000 1.191 133 A CA 1.649 53.678 52.037 -0.013 0.000 0.623 133 A CB -0.772 18.211 19.000 -0.029 0.000 0.826 133 A HN 0.565 nan 8.150 nan 0.000 0.444 134 Q N -0.441 119.331 119.800 -0.047 0.000 2.096 134 Q HA -0.129 4.210 4.340 -0.001 0.000 0.204 134 Q C 2.097 178.132 176.000 0.059 0.000 0.982 134 Q CA 1.511 57.235 55.803 -0.132 0.000 0.850 134 Q CB -0.380 28.158 28.738 -0.334 0.000 0.901 134 Q HN 0.686 nan 8.270 nan 0.000 0.422 135 L N -0.166 121.174 121.223 0.195 0.000 2.093 135 L HA -0.184 4.156 4.340 -0.001 0.000 0.208 135 L C 2.236 179.162 176.870 0.093 0.000 1.085 135 L CA 0.467 55.441 54.840 0.224 0.000 0.755 135 L CB -0.284 41.859 42.059 0.139 0.000 0.904 135 L HN 0.243 nan 8.230 nan 0.000 0.435 136 L N -0.314 120.938 121.223 0.048 0.000 2.156 136 L HA -0.057 4.283 4.340 -0.001 0.000 0.208 136 L C 1.314 178.192 176.870 0.014 0.000 1.095 136 L CA 1.618 56.471 54.840 0.021 0.000 0.770 136 L CB -0.201 41.865 42.059 0.011 0.000 0.914 136 L HN 0.085 nan 8.230 nan 0.000 0.439 137 R N -0.399 120.105 120.500 0.007 0.000 2.868 137 R HA 0.282 4.621 4.340 -0.001 0.000 0.289 137 R C -2.269 174.025 176.300 -0.009 0.000 1.443 137 R CA -1.702 54.396 56.100 -0.003 0.000 1.651 137 R CB 0.341 30.632 30.300 -0.016 0.000 1.242 137 R HN 0.099 nan 8.270 nan 0.000 0.621 138 P HA -0.107 nan 4.420 nan 0.000 0.267 138 P C -0.606 176.724 177.300 0.050 0.000 1.201 138 P CA -0.111 63.012 63.100 0.038 0.000 0.775 138 P CB 0.669 32.344 31.700 -0.041 0.000 0.854 139 Q N 2.190 122.036 119.800 0.077 0.000 2.509 139 Q HA 0.494 4.834 4.340 -0.001 0.000 0.236 139 Q C -0.770 175.434 176.000 0.339 0.000 1.073 139 Q CA -0.740 55.141 55.803 0.129 0.000 0.867 139 Q CB -0.239 28.513 28.738 0.024 0.000 1.181 139 Q HN 0.520 nan 8.270 nan 0.000 0.526 140 A N 3.739 126.784 122.820 0.376 0.000 2.580 140 A HA 0.102 4.422 4.320 -0.001 0.000 0.244 140 A C -0.212 177.530 177.584 0.264 0.000 1.045 140 A CA -0.041 52.282 52.037 0.478 0.000 0.761 140 A CB -0.074 19.136 19.000 0.349 0.000 0.962 140 A HN 0.756 nan 8.150 nan 0.000 0.512 141 L N 3.311 124.615 121.223 0.135 0.000 2.657 141 L HA 0.238 4.578 4.340 -0.001 0.000 0.239 141 L C 0.193 177.066 176.870 0.005 0.000 1.215 141 L CA -0.408 54.460 54.840 0.047 0.000 1.161 141 L CB -0.122 41.944 42.059 0.012 0.000 1.436 141 L HN 0.759 nan 8.230 nan 0.000 0.414 142 D N 1.172 121.606 120.400 0.057 0.000 2.819 142 D HA -0.173 4.466 4.640 -0.001 0.000 0.236 142 D C 1.073 177.416 176.300 0.073 0.000 1.181 142 D CA 0.825 54.868 54.000 0.072 0.000 0.855 142 D CB 0.670 41.523 40.800 0.088 0.000 1.146 142 D HN 0.493 nan 8.370 nan 0.000 0.540 143 L N 3.185 124.459 121.223 0.086 0.000 2.446 143 L HA 0.082 4.421 4.340 -0.001 0.000 0.219 143 L C 0.421 177.371 176.870 0.133 0.000 1.116 143 L CA 0.028 54.950 54.840 0.136 0.000 0.844 143 L CB 0.155 42.333 42.059 0.197 0.000 0.970 143 L HN 0.283 nan 8.230 nan 0.000 0.457 144 V N 0.173 120.147 119.914 0.100 0.000 2.481 144 V HA 0.162 4.282 4.120 -0.001 0.000 0.286 144 V C 0.691 176.796 176.094 0.019 0.000 1.042 144 V CA -0.774 61.561 62.300 0.059 0.000 0.928 144 V CB 1.543 33.410 31.823 0.073 0.000 0.986 144 V HN 0.331 nan 8.190 nan 0.000 0.462 145 S N 5.556 121.218 115.700 -0.063 0.000 2.580 145 S HA 0.072 4.542 4.470 -0.001 0.000 0.261 145 S C 1.277 175.841 174.600 -0.060 0.000 1.366 145 S CA -0.037 58.108 58.200 -0.092 0.000 0.996 145 S CB 0.293 63.309 63.200 -0.307 0.000 0.902 145 S HN 0.757 nan 8.310 nan 0.000 0.566 146 R N 1.100 121.585 120.500 -0.026 0.000 2.120 146 R HA -0.101 4.238 4.340 -0.001 0.000 0.234 146 R C 1.042 177.337 176.300 -0.009 0.000 1.123 146 R CA 1.692 57.792 56.100 0.001 0.000 0.975 146 R CB -1.053 29.258 30.300 0.018 0.000 0.866 146 R HN 0.857 nan 8.270 nan 0.000 0.446 147 D N -0.412 119.959 120.400 -0.048 0.000 2.349 147 D HA 0.083 4.723 4.640 -0.001 0.000 0.215 147 D C 1.103 177.385 176.300 -0.029 0.000 1.016 147 D CA 0.576 54.559 54.000 -0.029 0.000 0.870 147 D CB 0.174 40.963 40.800 -0.019 0.000 0.917 147 D HN 0.366 nan 8.370 nan 0.000 0.524 148 G N 0.635 109.393 108.800 -0.070 0.000 2.160 148 G HA2 -0.317 3.642 3.960 -0.001 0.000 0.251 148 G HA3 -0.317 3.642 3.960 -0.001 0.000 0.251 148 G C 0.924 175.849 174.900 0.042 0.000 1.008 148 G CA 0.490 45.597 45.100 0.012 0.000 0.724 148 G HN 0.359 nan 8.290 nan 0.000 0.514 149 K N -0.051 120.211 120.400 -0.231 0.000 2.358 149 K HA 0.246 4.566 4.320 -0.001 0.000 0.200 149 K C 0.685 177.123 176.600 -0.270 0.000 1.030 149 K CA 1.171 57.279 56.287 -0.297 0.000 1.097 149 K CB 0.557 32.968 32.500 -0.147 0.000 0.862 149 K HN 0.994 nan 8.250 nan 0.000 0.534 150 H N -3.266 115.745 119.070 -0.099 0.000 2.951 150 H HA 0.270 4.825 4.556 -0.001 0.000 0.292 150 H C -0.599 174.687 175.328 -0.069 0.000 1.412 150 H CA -1.301 54.674 56.048 -0.121 0.000 1.206 150 H CB 0.399 30.070 29.762 -0.153 0.000 1.862 150 H HN -0.178 nan 8.280 nan 0.000 0.502 151 V N -0.373 119.550 119.914 0.014 0.000 2.834 151 V HA 0.521 4.640 4.120 -0.001 0.000 0.301 151 V C 0.203 176.372 176.094 0.125 0.000 1.066 151 V CA -0.979 61.334 62.300 0.021 0.000 1.052 151 V CB 1.345 33.099 31.823 -0.115 0.000 1.021 151 V HN 0.671 nan 8.190 nan 0.000 0.480 152 V N 5.464 125.468 119.914 0.150 0.000 2.400 152 V HA 0.036 4.156 4.120 -0.001 0.000 0.263 152 V C 1.847 178.049 176.094 0.181 0.000 1.026 152 V CA 0.914 63.307 62.300 0.155 0.000 1.077 152 V CB -0.359 31.543 31.823 0.132 0.000 1.054 152 V HN 1.249 nan 8.190 nan 0.000 0.477 153 S N 3.588 119.376 115.700 0.145 0.000 2.407 153 S HA -0.249 4.220 4.470 -0.001 0.000 0.235 153 S C 1.794 176.497 174.600 0.172 0.000 1.036 153 S CA 1.750 60.042 58.200 0.155 0.000 1.013 153 S CB -0.715 62.534 63.200 0.082 0.000 0.820 153 S HN 0.903 nan 8.310 nan 0.000 0.476 154 T N 0.026 114.658 114.554 0.131 0.000 3.085 154 T HA 0.288 4.638 4.350 -0.001 0.000 0.263 154 T C 1.415 176.182 174.700 0.112 0.000 1.127 154 T CA 0.467 62.630 62.100 0.106 0.000 1.103 154 T CB -0.350 68.564 68.868 0.078 0.000 0.921 154 T HN 0.408 nan 8.240 nan 0.000 0.510 155 L N -1.312 120.002 121.223 0.151 0.000 2.701 155 L HA 0.377 4.717 4.340 -0.001 0.000 0.238 155 L C 0.786 177.756 176.870 0.166 0.000 1.106 155 L CA -0.526 54.393 54.840 0.132 0.000 0.898 155 L CB 0.284 42.418 42.059 0.125 0.000 1.188 155 L HN 0.420 nan 8.230 nan 0.000 0.508 156 W N 3.352 124.679 121.300 0.045 0.000 2.311 156 W HA 0.257 4.917 4.660 -0.001 0.000 0.310 156 W C -0.568 175.981 176.519 0.050 0.000 1.274 156 W CA 0.042 57.420 57.345 0.054 0.000 1.215 156 W CB 1.071 30.571 29.460 0.066 0.000 1.227 156 W HN -0.148 nan 8.180 nan 0.000 0.523 157 K N 5.661 125.759 120.400 -0.503 0.000 2.350 157 K HA 0.355 4.675 4.320 -0.001 0.000 0.241 157 K C -1.920 174.425 176.600 -0.425 0.000 0.994 157 K CA -2.074 54.026 56.287 -0.311 0.000 0.839 157 K CB 1.137 33.517 32.500 -0.201 0.000 1.244 157 K HN 0.121 nan 8.250 nan 0.000 0.443 158 P HA -0.058 nan 4.420 nan 0.000 0.221 158 P C 0.366 177.632 177.300 -0.056 0.000 1.150 158 P CA 1.089 64.143 63.100 -0.077 0.000 0.800 158 P CB 0.474 32.153 31.700 -0.034 0.000 0.787 159 E N -0.526 119.605 120.200 -0.115 0.000 2.110 159 E HA -0.143 4.206 4.350 -0.001 0.000 0.193 159 E C 1.856 178.362 176.600 -0.157 0.000 0.988 159 E CA 0.933 57.271 56.400 -0.102 0.000 0.804 159 E CB -0.927 28.714 29.700 -0.099 0.000 0.745 159 E HN 0.193 nan 8.360 nan 0.000 0.458 160 I N 0.211 120.598 120.570 -0.304 0.000 2.394 160 I HA -0.187 3.983 4.170 -0.001 0.000 0.251 160 I C 2.130 178.075 176.117 -0.287 0.000 1.136 160 I CA 1.005 62.069 61.300 -0.393 0.000 1.425 160 I CB -0.984 36.567 38.000 -0.749 0.000 1.079 160 I HN 0.108 nan 8.210 nan 0.000 0.425 161 F N 1.934 121.677 119.950 -0.344 0.000 2.113 161 F HA -0.192 4.335 4.527 -0.000 0.000 0.297 161 F C 2.661 178.410 175.800 -0.086 0.000 1.103 161 F CA 1.749 59.734 58.000 -0.026 0.000 1.248 161 F CB -0.231 38.839 39.000 0.116 0.000 0.999 161 F HN -0.080 nan 8.300 nan 0.000 0.475 162 S N 0.832 116.528 115.700 -0.007 0.000 2.399 162 S HA -0.153 4.316 4.470 -0.001 0.000 0.231 162 S C 1.832 176.283 174.600 -0.249 0.000 1.022 162 S CA 1.212 59.326 58.200 -0.142 0.000 0.983 162 S CB -0.614 62.579 63.200 -0.012 0.000 0.803 162 S HN 0.417 nan 8.310 nan 0.000 0.480 163 L N 1.967 123.076 121.223 -0.190 0.000 2.017 163 L HA 0.034 4.374 4.340 -0.001 0.000 0.208 163 L C 1.849 178.617 176.870 -0.169 0.000 1.073 163 L CA 1.676 56.422 54.840 -0.158 0.000 0.745 163 L CB -0.566 41.424 42.059 -0.116 0.000 0.894 163 L HN 0.279 nan 8.230 nan 0.000 0.432 164 I N -0.643 119.815 120.570 -0.187 0.000 2.315 164 I HA -0.260 3.909 4.170 -0.001 0.000 0.248 164 I C 2.528 178.470 176.117 -0.291 0.000 1.117 164 I CA 1.322 62.545 61.300 -0.128 0.000 1.404 164 I CB -0.438 37.563 38.000 0.002 0.000 1.071 164 I HN 0.311 nan 8.210 nan 0.000 0.419 165 K N 1.616 121.593 120.400 -0.705 0.000 2.025 165 K HA -0.149 4.171 4.320 -0.001 0.000 0.207 165 K C 2.248 178.476 176.600 -0.619 0.000 1.049 165 K CA 1.271 56.827 56.287 -1.219 0.000 0.933 165 K CB -0.079 31.372 32.500 -1.748 0.000 0.714 165 K HN 0.216 nan 8.250 nan 0.000 0.438 166 L N 0.638 121.613 121.223 -0.414 0.000 2.013 166 L HA -0.231 4.109 4.340 -0.001 0.000 0.212 166 L C 2.600 179.398 176.870 -0.120 0.000 1.073 166 L CA 1.536 56.234 54.840 -0.236 0.000 0.753 166 L CB -0.467 41.481 42.059 -0.185 0.000 0.890 166 L HN 0.360 nan 8.230 nan 0.000 0.432 167 A N -0.580 122.204 122.820 -0.061 0.000 1.898 167 A HA -0.117 4.202 4.320 -0.001 0.000 0.216 167 A C 2.447 180.076 177.584 0.075 0.000 1.181 167 A CA 1.472 53.582 52.037 0.121 0.000 0.620 167 A CB -0.676 18.443 19.000 0.199 0.000 0.819 167 A HN 0.427 nan 8.150 nan 0.000 0.442 168 A N -0.631 122.190 122.820 0.001 0.000 2.019 168 A HA -0.181 4.138 4.320 -0.001 0.000 0.219 168 A C 2.034 179.645 177.584 0.045 0.000 1.164 168 A CA 1.545 53.613 52.037 0.051 0.000 0.644 168 A CB -0.467 18.669 19.000 0.226 0.000 0.805 168 A HN 0.672 nan 8.150 nan 0.000 0.449 169 Q N -0.237 119.551 119.800 -0.020 0.000 2.311 169 Q HA -0.034 4.305 4.340 -0.001 0.000 0.203 169 Q C 0.223 176.231 176.000 0.013 0.000 0.954 169 Q CA 0.199 55.995 55.803 -0.011 0.000 0.885 169 Q CB -0.002 28.684 28.738 -0.085 0.000 0.963 169 Q HN 0.657 nan 8.270 nan 0.000 0.471 170 D N 1.360 121.786 120.400 0.044 0.000 2.458 170 D HA -0.066 4.573 4.640 -0.001 0.000 0.243 170 D C 0.755 177.076 176.300 0.036 0.000 1.146 170 D CA 0.132 54.180 54.000 0.080 0.000 0.877 170 D CB 1.009 41.952 40.800 0.238 0.000 1.176 170 D HN 0.139 nan 8.370 nan 0.000 0.461 171 K N 3.002 123.419 120.400 0.027 0.000 2.209 171 K HA -0.164 4.155 4.320 -0.001 0.000 0.204 171 K C 0.920 177.508 176.600 -0.020 0.000 1.048 171 K CA 1.267 57.556 56.287 0.004 0.000 0.940 171 K CB 0.189 32.694 32.500 0.008 0.000 0.729 171 K HN 0.223 nan 8.250 nan 0.000 0.451 172 D N 0.696 121.086 120.400 -0.017 0.000 2.312 172 D HA -0.016 4.624 4.640 -0.001 0.000 0.211 172 D C -0.074 176.128 176.300 -0.164 0.000 0.964 172 D CA 0.467 54.427 54.000 -0.067 0.000 0.877 172 D CB 0.112 40.890 40.800 -0.037 0.000 0.924 172 D HN 0.042 nan 8.370 nan 0.000 0.515 173 V N 1.317 121.119 119.914 -0.186 0.000 2.530 173 V HA 0.104 4.223 4.120 -0.001 0.000 0.282 173 V C 1.668 177.651 176.094 -0.184 0.000 1.048 173 V CA 0.324 62.467 62.300 -0.262 0.000 0.997 173 V CB 1.599 33.267 31.823 -0.258 0.000 0.987 173 V HN 0.201 nan 8.190 nan 0.000 0.477 174 T N 2.557 116.978 114.554 -0.221 0.000 3.046 174 T HA 0.315 4.665 4.350 -0.001 0.000 0.242 174 T C 0.746 175.299 174.700 -0.246 0.000 1.018 174 T CA -0.023 61.959 62.100 -0.197 0.000 1.131 174 T CB 0.386 69.136 68.868 -0.196 0.000 0.904 174 T HN 0.504 nan 8.240 nan 0.000 0.459 175 R N -0.246 120.056 120.500 -0.329 0.000 2.740 175 R HA 0.733 5.072 4.340 -0.001 0.000 0.273 175 R C -1.686 174.341 176.300 -0.453 0.000 0.998 175 R CA -0.775 55.053 56.100 -0.452 0.000 0.900 175 R CB 2.314 32.217 30.300 -0.661 0.000 1.223 175 R HN 0.221 nan 8.270 nan 0.000 0.466 176 I N 2.434 122.703 120.570 -0.501 0.000 2.500 176 I HA 0.321 4.491 4.170 -0.001 0.000 0.286 176 I C -1.134 174.734 176.117 -0.415 0.000 1.063 176 I CA -0.562 60.554 61.300 -0.306 0.000 1.062 176 I CB 1.482 39.416 38.000 -0.110 0.000 1.223 176 I HN 0.352 nan 8.210 nan 0.000 0.435 177 F N 6.441 126.354 119.950 -0.061 0.000 2.404 177 F HA 0.651 5.177 4.527 -0.001 0.000 0.339 177 F C 0.364 176.059 175.800 -0.176 0.000 1.105 177 F CA -0.627 57.215 58.000 -0.263 0.000 1.087 177 F CB 1.648 40.296 39.000 -0.586 0.000 1.143 177 F HN 0.161 nan 8.300 nan 0.000 0.491 178 V N 0.256 120.149 119.914 -0.036 0.000 3.188 178 V HA 0.484 4.604 4.120 -0.001 0.000 0.305 178 V C -0.718 175.358 176.094 -0.029 0.000 1.232 178 V CA -1.242 61.103 62.300 0.075 0.000 1.043 178 V CB 1.725 33.611 31.823 0.105 0.000 1.068 178 V HN 0.782 nan 8.190 nan 0.000 0.439 179 N N 1.875 120.621 118.700 0.076 0.000 2.441 179 N HA 0.203 4.943 4.740 -0.001 0.000 0.251 179 N C -1.746 173.689 175.510 -0.125 0.000 1.242 179 N CA -0.702 52.341 53.050 -0.012 0.000 0.898 179 N CB 1.824 40.373 38.487 0.103 0.000 1.100 179 N HN 0.509 nan 8.380 nan 0.000 0.443 180 P HA -0.145 nan 4.420 nan 0.000 0.217 180 P C 0.705 178.027 177.300 0.038 0.000 1.151 180 P CA 1.771 64.649 63.100 -0.369 0.000 0.849 180 P CB 0.047 31.353 31.700 -0.658 0.000 0.787 181 A N -1.259 121.682 122.820 0.202 0.000 2.015 181 A HA -0.141 4.178 4.320 -0.001 0.000 0.219 181 A C 2.160 179.772 177.584 0.047 0.000 1.163 181 A CA 1.206 53.386 52.037 0.238 0.000 0.646 181 A CB -1.422 17.661 19.000 0.139 0.000 0.806 181 A HN 0.145 nan 8.150 nan 0.000 0.448 182 I N -1.017 119.571 120.570 0.030 0.000 2.333 182 I HA -0.164 4.005 4.170 -0.001 0.000 0.246 182 I C 2.480 178.600 176.117 0.004 0.000 1.106 182 I CA 1.498 62.800 61.300 0.004 0.000 1.411 182 I CB -0.208 37.883 38.000 0.152 0.000 1.082 182 I HN 0.328 nan 8.210 nan 0.000 0.420 183 K N 0.821 121.220 120.400 -0.000 0.000 2.148 183 K HA -0.250 4.069 4.320 -0.001 0.000 0.204 183 K C 2.187 178.787 176.600 0.000 0.000 1.050 183 K CA 1.319 57.595 56.287 -0.018 0.000 0.942 183 K CB 0.064 32.503 32.500 -0.102 0.000 0.724 183 K HN 0.082 nan 8.250 nan 0.000 0.446 184 Q N 0.799 120.630 119.800 0.051 0.000 2.084 184 Q HA -0.230 4.109 4.340 -0.001 0.000 0.202 184 Q C 1.999 177.983 176.000 -0.025 0.000 0.978 184 Q CA 1.852 57.704 55.803 0.080 0.000 0.844 184 Q CB -0.131 28.732 28.738 0.208 0.000 0.898 184 Q HN 0.250 nan 8.270 nan 0.000 0.426 185 Q N -0.367 119.355 119.800 -0.130 0.000 2.172 185 Q HA -0.030 4.309 4.340 -0.001 0.000 0.200 185 Q C 1.816 177.775 176.000 -0.067 0.000 0.964 185 Q CA 1.337 56.975 55.803 -0.273 0.000 0.855 185 Q CB -0.179 28.087 28.738 -0.786 0.000 0.918 185 Q HN 0.545 nan 8.270 nan 0.000 0.444 186 L N -0.943 120.331 121.223 0.085 0.000 2.017 186 L HA -0.234 4.105 4.340 -0.001 0.000 0.208 186 L C 2.469 179.501 176.870 0.270 0.000 1.073 186 L CA 1.142 56.207 54.840 0.375 0.000 0.745 186 L CB -0.653 41.608 42.059 0.335 0.000 0.894 186 L HN 0.309 nan 8.230 nan 0.000 0.432 187 c N -0.043 118.604 118.600 0.079 0.000 2.403 187 c HA -0.177 4.393 4.570 -0.001 0.000 0.279 187 c C 2.741 176.864 174.090 0.054 0.000 1.269 187 c CA 0.618 56.960 56.329 0.021 0.000 1.774 187 c CB -0.987 41.512 42.510 -0.018 0.000 1.993 187 c HN 0.438 nan 8.230 nan 0.000 0.496 188 L N 0.494 121.745 121.223 0.047 0.000 2.109 188 L HA -0.091 4.248 4.340 -0.001 0.000 0.207 188 L C 1.954 178.846 176.870 0.038 0.000 1.086 188 L CA 1.364 56.217 54.840 0.021 0.000 0.760 188 L CB -0.568 41.478 42.059 -0.021 0.000 0.910 188 L HN 0.278 nan 8.230 nan 0.000 0.437 189 D N -0.067 120.384 120.400 0.084 0.000 2.347 189 D HA 0.015 4.654 4.640 -0.001 0.000 0.213 189 D C 2.156 178.475 176.300 0.032 0.000 0.985 189 D CA 0.872 54.854 54.000 -0.030 0.000 0.879 189 D CB 0.077 40.767 40.800 -0.184 0.000 0.919 189 D HN 0.211 nan 8.370 nan 0.000 0.526 190 A N 0.891 123.890 122.820 0.297 0.000 1.869 190 A HA 0.121 4.440 4.320 -0.001 0.000 0.218 190 A C 1.777 179.516 177.584 0.259 0.000 1.203 190 A CA 2.409 54.702 52.037 0.425 0.000 0.638 190 A CB -0.950 18.197 19.000 0.245 0.000 0.831 190 A HN 0.403 nan 8.150 nan 0.000 0.450 191 G N -3.124 105.754 108.800 0.131 0.000 2.509 191 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.256 191 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.256 191 G C 0.800 175.757 174.900 0.094 0.000 1.152 191 G CA 0.926 46.081 45.100 0.091 0.000 0.951 191 G HN 0.811 nan 8.290 nan 0.000 0.559 192 T N 0.642 115.254 114.554 0.097 0.000 3.009 192 T HA 0.180 4.530 4.350 -0.001 0.000 0.258 192 T C 0.823 175.592 174.700 0.114 0.000 1.063 192 T CA 1.331 63.481 62.100 0.083 0.000 1.139 192 T CB -0.080 68.826 68.868 0.064 0.000 0.890 192 T HN 0.575 nan 8.240 nan 0.000 0.471 193 D N 2.416 122.923 120.400 0.177 0.000 2.435 193 D HA 0.098 4.737 4.640 -0.001 0.000 0.230 193 D C 0.984 177.509 176.300 0.374 0.000 1.215 193 D CA -0.254 53.894 54.000 0.247 0.000 0.947 193 D CB 0.216 41.167 40.800 0.253 0.000 1.048 193 D HN 0.451 nan 8.370 nan 0.000 0.512 194 R N 1.539 122.145 120.500 0.178 0.000 2.538 194 R HA 0.175 4.514 4.340 -0.001 0.000 0.372 194 R C 0.043 176.169 176.300 -0.291 0.000 0.950 194 R CA -0.454 55.587 56.100 -0.098 0.000 1.168 194 R CB 0.222 30.465 30.300 -0.095 0.000 1.542 194 R HN -0.047 nan 8.270 nan 0.000 0.536 195 D N 1.939 122.310 120.400 -0.050 0.000 2.178 195 D HA -0.174 4.465 4.640 -0.001 0.000 0.201 195 D C 1.679 177.931 176.300 -0.080 0.000 0.980 195 D CA 1.343 55.311 54.000 -0.052 0.000 0.842 195 D CB -0.245 40.578 40.800 0.038 0.000 0.948 195 D HN 0.488 nan 8.370 nan 0.000 0.472 196 W N 1.541 122.827 121.300 -0.024 0.000 2.364 196 W HA -0.104 4.555 4.660 -0.001 0.000 0.281 196 W C 1.499 177.981 176.519 -0.062 0.000 1.219 196 W CA 0.190 57.506 57.345 -0.047 0.000 1.220 196 W CB -1.289 28.139 29.460 -0.055 0.000 1.127 196 W HN -0.015 nan 8.180 nan 0.000 0.556 197 L N 1.104 121.755 121.223 -0.953 0.000 2.263 197 L HA -0.219 4.121 4.340 -0.001 0.000 0.216 197 L C 3.028 179.684 176.870 -0.358 0.000 1.111 197 L CA 1.805 56.149 54.840 -0.827 0.000 0.773 197 L CB -0.934 40.632 42.059 -0.823 0.000 0.906 197 L HN 0.010 nan 8.230 nan 0.000 0.439 198 R N 0.828 121.182 120.500 -0.243 0.000 2.105 198 R HA -0.198 4.142 4.340 -0.001 0.000 0.239 198 R C 2.177 178.387 176.300 -0.151 0.000 1.135 198 R CA 1.529 57.533 56.100 -0.160 0.000 0.967 198 R CB -0.000 30.234 30.300 -0.109 0.000 0.861 198 R HN 0.330 nan 8.270 nan 0.000 0.442 199 K N -0.229 120.096 120.400 -0.126 0.000 2.217 199 K HA 0.019 4.338 4.320 -0.001 0.000 0.202 199 K C 0.304 176.777 176.600 -0.213 0.000 1.051 199 K CA 0.501 56.697 56.287 -0.151 0.000 0.952 199 K CB 0.247 32.693 32.500 -0.089 0.000 0.736 199 K HN 0.002 nan 8.250 nan 0.000 0.453 200 V N 3.527 123.339 119.914 -0.170 0.000 2.521 200 V HA 0.042 4.161 4.120 -0.001 0.000 0.286 200 V C 0.218 176.167 176.094 -0.241 0.000 1.034 200 V CA -0.010 62.180 62.300 -0.183 0.000 1.045 200 V CB 0.511 32.267 31.823 -0.111 0.000 0.974 200 V HN 0.203 nan 8.190 nan 0.000 0.480 201 R N 5.020 125.332 120.500 -0.314 0.000 2.621 201 R HA 0.499 4.839 4.340 -0.001 0.000 0.292 201 R C -2.948 173.218 176.300 -0.224 0.000 0.969 201 R CA -2.508 53.429 56.100 -0.272 0.000 0.887 201 R CB 1.866 31.941 30.300 -0.375 0.000 1.180 201 R HN 0.346 nan 8.270 nan 0.000 0.450 202 P HA 0.240 nan 4.420 nan 0.000 0.275 202 P C -0.684 176.149 177.300 -0.778 0.000 1.228 202 P CA -0.228 62.393 63.100 -0.798 0.000 0.786 202 P CB 1.025 31.794 31.700 -1.552 0.000 0.927 203 W N 3.003 123.639 121.300 -1.108 0.000 3.161 203 W HA 0.250 4.910 4.660 -0.001 0.000 0.314 203 W C -1.423 174.783 176.519 -0.522 0.000 1.245 203 W CA -0.677 56.140 57.345 -0.881 0.000 1.191 203 W CB 0.887 30.001 29.460 -0.578 0.000 1.392 203 W HN 0.146 nan 8.180 nan 0.000 0.568 204 F N 3.436 123.095 119.950 -0.485 0.000 2.628 204 F HA -0.015 4.511 4.527 -0.001 0.000 0.362 204 F C 1.243 177.165 175.800 0.204 0.000 1.148 204 F CA 1.407 59.334 58.000 -0.122 0.000 1.352 204 F CB -0.085 38.784 39.000 -0.218 0.000 1.081 204 F HN 0.491 nan 8.300 nan 0.000 0.605 205 Q N 0.041 120.071 119.800 0.382 0.000 1.409 205 Q HA -0.339 4.001 4.340 -0.001 0.000 0.359 205 Q C 0.120 176.374 176.000 0.424 0.000 0.955 205 Q CA 1.791 57.804 55.803 0.351 0.000 0.718 205 Q CB -1.074 27.864 28.738 0.333 0.000 4.264 205 Q HN 0.803 nan 8.270 nan 0.000 0.586 206 H N -1.425 117.820 119.070 0.292 0.000 2.770 206 H HA -0.168 4.387 4.556 -0.001 0.000 0.309 206 H C 0.586 176.059 175.328 0.241 0.000 1.206 206 H CA 1.079 57.309 56.048 0.304 0.000 1.147 206 H CB -0.897 29.017 29.762 0.252 0.000 1.422 206 H HN 0.347 nan 8.280 nan 0.000 0.420 207 R N -0.545 120.131 120.500 0.293 0.000 2.246 207 R HA 0.356 4.696 4.340 -0.001 0.000 0.199 207 R C 1.896 178.291 176.300 0.159 0.000 0.984 207 R CA 0.966 57.193 56.100 0.212 0.000 1.015 207 R CB 0.586 30.990 30.300 0.173 0.000 0.930 207 R HN 0.394 nan 8.270 nan 0.000 0.475 208 A N -0.298 122.624 122.820 0.169 0.000 2.141 208 A HA 0.203 4.522 4.320 -0.001 0.000 0.201 208 A C 0.043 177.498 177.584 -0.214 0.000 1.344 208 A CA -0.020 51.967 52.037 -0.083 0.000 0.971 208 A CB 0.247 19.185 19.000 -0.105 0.000 1.035 208 A HN 0.151 nan 8.150 nan 0.000 0.480 212 V N 5.923 125.718 119.914 -0.198 0.000 2.394 212 V HA 0.473 4.593 4.120 -0.001 0.000 0.282 212 V C 0.239 176.093 176.094 -0.400 0.000 1.031 212 V CA -0.527 61.632 62.300 -0.235 0.000 0.881 212 V CB 1.385 33.113 31.823 -0.160 0.000 0.982 212 V HN 0.695 nan 8.190 nan 0.000 0.451 213 R N 4.745 125.041 120.500 -0.339 0.000 2.437 213 R HA 0.684 5.023 4.340 -0.001 0.000 0.310 213 R C -1.269 174.807 176.300 -0.373 0.000 0.955 213 R CA -0.619 55.264 56.100 -0.362 0.000 0.851 213 R CB 1.197 31.263 30.300 -0.390 0.000 1.161 213 R HN 0.699 nan 8.270 nan 0.000 0.446 214 L N 4.124 125.174 121.223 -0.289 0.000 2.387 214 L HA 0.544 4.883 4.340 -0.001 0.000 0.266 214 L C 0.648 177.471 176.870 -0.078 0.000 1.059 214 L CA -1.105 53.599 54.840 -0.226 0.000 0.801 214 L CB 1.227 43.170 42.059 -0.194 0.000 1.223 214 L HN 0.673 nan 8.230 nan 0.000 0.456 215 R N 0.060 120.519 120.500 -0.068 0.000 2.707 215 R HA 0.284 4.624 4.340 -0.001 0.000 0.270 215 R C -0.742 175.574 176.300 0.026 0.000 1.083 215 R CA -0.759 55.347 56.100 0.009 0.000 1.182 215 R CB 0.274 30.557 30.300 -0.029 0.000 1.084 215 R HN 0.429 nan 8.270 nan 0.000 0.528 216 c N 2.600 121.224 118.600 0.040 0.000 2.642 216 c HA 0.172 4.742 4.570 -0.001 0.000 0.420 216 c C -1.820 172.201 174.090 -0.116 0.000 1.349 216 c CA -0.583 55.708 56.329 -0.063 0.000 1.821 216 c CB -0.341 42.123 42.510 -0.078 0.000 2.637 216 c HN 0.629 nan 8.230 nan 0.000 0.605 217 P HA 0.145 nan 4.420 nan 0.000 0.267 217 P C 0.306 177.551 177.300 -0.091 0.000 1.205 217 P CA 0.320 63.294 63.100 -0.210 0.000 0.765 217 P CB 0.574 32.001 31.700 -0.455 0.000 0.828 218 A N 4.214 127.007 122.820 -0.045 0.000 1.903 218 A HA -0.234 4.085 4.320 -0.001 0.000 0.219 218 A C 1.606 179.185 177.584 -0.010 0.000 1.191 218 A CA 2.251 54.276 52.037 -0.020 0.000 0.638 218 A CB -1.098 17.899 19.000 -0.005 0.000 0.823 218 A HN 0.677 nan 8.150 nan 0.000 0.451 219 D N -0.765 119.640 120.400 0.009 0.000 2.319 219 D HA 0.067 4.706 4.640 -0.001 0.000 0.230 219 D C -0.176 176.139 176.300 0.025 0.000 1.094 219 D CA 0.313 54.327 54.000 0.022 0.000 0.856 219 D CB -0.217 40.608 40.800 0.041 0.000 0.915 219 D HN 0.157 nan 8.370 nan 0.000 0.517 220 S N 0.756 116.459 115.700 0.004 0.000 2.835 220 S HA 0.258 4.727 4.470 -0.001 0.000 0.286 220 S C 1.491 176.075 174.600 -0.027 0.000 1.194 220 S CA -0.577 57.622 58.200 -0.001 0.000 1.031 220 S CB 0.451 63.636 63.200 -0.025 0.000 1.216 220 S HN 0.216 nan 8.310 nan 0.000 0.502 221 L N 1.870 123.084 121.223 -0.015 0.000 2.265 221 L HA -0.075 4.265 4.340 -0.001 0.000 0.215 221 L C 1.884 178.734 176.870 -0.034 0.000 1.117 221 L CA 1.244 56.071 54.840 -0.022 0.000 0.782 221 L CB -0.170 41.882 42.059 -0.012 0.000 0.914 221 L HN 0.537 nan 8.230 nan 0.000 0.441 222 E N -1.293 118.884 120.200 -0.039 0.000 2.463 222 E HA 0.030 4.379 4.350 -0.001 0.000 0.193 222 E C 0.157 176.706 176.600 -0.086 0.000 1.041 222 E CA -0.342 56.026 56.400 -0.052 0.000 0.879 222 E CB 0.346 30.021 29.700 -0.041 0.000 0.997 222 E HN 0.325 nan 8.360 nan 0.000 0.478 223 c N 1.748 120.288 118.600 -0.100 0.000 2.527 223 c HA 0.172 4.741 4.570 -0.001 0.000 0.396 223 c C 0.114 174.111 174.090 -0.154 0.000 1.289 223 c CA -0.296 55.936 56.329 -0.162 0.000 2.047 223 c CB -0.268 42.140 42.510 -0.170 0.000 2.568 223 c HN 0.285 nan 8.230 nan 0.000 0.573 224 E N 3.752 123.827 120.200 -0.208 0.000 2.145 224 E HA 0.288 4.637 4.350 -0.001 0.000 0.270 224 E C -0.764 175.768 176.600 -0.113 0.000 0.906 224 E CA -0.449 55.867 56.400 -0.140 0.000 0.761 224 E CB 1.121 30.750 29.700 -0.118 0.000 1.116 224 E HN 0.662 nan 8.360 nan 0.000 0.408 225 D N 2.088 122.482 120.400 -0.009 0.000 2.348 225 D HA 0.156 4.795 4.640 -0.001 0.000 0.249 225 D C -0.204 176.168 176.300 0.121 0.000 1.110 225 D CA -0.135 53.927 54.000 0.104 0.000 0.967 225 D CB 1.203 42.038 40.800 0.058 0.000 1.139 225 D HN 0.335 nan 8.370 nan 0.000 0.466 226 Q N 0.270 120.161 119.800 0.152 0.000 2.204 226 Q HA 0.472 4.812 4.340 -0.001 0.000 0.254 226 Q C -2.028 173.986 176.000 0.023 0.000 0.981 226 Q CA -1.446 54.405 55.803 0.079 0.000 0.897 226 Q CB 1.084 29.851 28.738 0.049 0.000 1.273 226 Q HN 0.183 nan 8.270 nan 0.000 0.464 227 P HA 0.149 nan 4.420 nan 0.000 0.277 227 P C -0.820 176.464 177.300 -0.026 0.000 1.271 227 P CA -0.476 62.620 63.100 -0.007 0.000 0.795 227 P CB 0.517 32.214 31.700 -0.004 0.000 1.101 228 L N 1.188 122.393 121.223 -0.029 0.000 2.473 228 L HA 0.222 4.561 4.340 -0.001 0.000 0.268 228 L C -1.862 174.979 176.870 -0.049 0.000 1.215 228 L CA -1.510 53.303 54.840 -0.044 0.000 0.823 228 L CB -0.411 41.626 42.059 -0.037 0.000 1.099 228 L HN 0.290 nan 8.230 nan 0.000 0.483 229 P HA 0.234 nan 4.420 nan 0.000 0.274 229 P C -2.426 174.845 177.300 -0.049 0.000 1.237 229 P CA -1.077 61.981 63.100 -0.070 0.000 0.793 229 P CB -0.009 31.626 31.700 -0.108 0.000 0.977 230 P HA -0.054 nan 4.420 nan 0.000 0.271 230 P C -0.124 177.155 177.300 -0.036 0.000 1.212 230 P CA 0.381 63.466 63.100 -0.024 0.000 0.788 230 P CB 0.104 31.797 31.700 -0.012 0.000 0.865 231 S N -0.028 115.655 115.700 -0.029 0.000 2.617 231 S HA 0.643 5.112 4.470 -0.001 0.000 0.269 231 S C 0.529 175.105 174.600 -0.039 0.000 1.292 231 S CA 0.073 58.253 58.200 -0.033 0.000 1.010 231 S CB 0.480 63.666 63.200 -0.024 0.000 0.944 231 S HN 1.001 nan 8.310 nan 0.000 0.536 232 G N 1.569 110.341 108.800 -0.045 0.000 2.728 232 G HA2 -0.143 3.816 3.960 -0.001 0.000 0.294 232 G HA3 -0.143 3.816 3.960 -0.001 0.000 0.294 232 G C -0.218 174.633 174.900 -0.081 0.000 1.342 232 G CA 0.083 45.151 45.100 -0.054 0.000 0.866 232 G HN 1.059 nan 8.290 nan 0.000 0.534 233 D N -0.656 119.685 120.400 -0.097 0.000 2.355 233 D HA 0.352 4.992 4.640 -0.001 0.000 0.218 233 D C 1.991 178.210 176.300 -0.134 0.000 1.004 233 D CA 1.311 55.221 54.000 -0.149 0.000 0.880 233 D CB -0.471 40.222 40.800 -0.177 0.000 0.911 233 D HN 2.253 nan 8.370 nan 0.000 0.528 234 G N -0.373 108.375 108.800 -0.086 0.000 2.187 234 G HA2 -0.377 3.582 3.960 -0.001 0.000 0.261 234 G HA3 -0.377 3.582 3.960 -0.001 0.000 0.261 234 G C 1.004 175.872 174.900 -0.053 0.000 1.000 234 G CA 0.487 45.550 45.100 -0.062 0.000 0.718 234 G HN 0.469 nan 8.290 nan 0.000 0.519 235 c N 0.041 118.608 118.600 -0.056 0.000 2.594 235 c HA 0.458 5.028 4.570 -0.001 0.000 0.265 235 c C 2.585 176.681 174.090 0.009 0.000 1.351 235 c CA 0.525 56.835 56.329 -0.031 0.000 1.744 235 c CB -0.962 41.519 42.510 -0.049 0.000 1.890 235 c HN 0.827 nan 8.230 nan 0.000 0.551 236 G N 0.634 109.438 108.800 0.007 0.000 3.197 236 G HA2 0.355 4.314 3.960 -0.001 0.000 0.167 236 G HA3 0.355 4.314 3.960 -0.001 0.000 0.167 236 G C 1.663 176.590 174.900 0.044 0.000 1.914 236 G CA 0.698 45.812 45.100 0.023 0.000 0.956 236 G HN 0.383 nan 8.290 nan 0.000 0.480 237 A N -0.269 122.571 122.820 0.033 0.000 1.865 237 A HA -0.094 4.226 4.320 -0.001 0.000 0.217 237 A C 2.180 179.793 177.584 0.049 0.000 1.191 237 A CA 2.324 54.383 52.037 0.037 0.000 0.623 237 A CB -0.860 18.151 19.000 0.019 0.000 0.826 237 A HN 0.631 nan 8.150 nan 0.000 0.444 238 E N -0.677 119.552 120.200 0.049 0.000 2.070 238 E HA -0.247 4.102 4.350 -0.001 0.000 0.197 238 E C 1.934 178.634 176.600 0.166 0.000 1.004 238 E CA 1.712 58.162 56.400 0.082 0.000 0.805 238 E CB -0.221 29.526 29.700 0.078 0.000 0.744 238 E HN 0.442 nan 8.360 nan 0.000 0.451 239 L N 1.121 122.416 121.223 0.120 0.000 2.027 239 L HA -0.169 4.171 4.340 -0.001 0.000 0.206 239 L C 2.276 179.217 176.870 0.119 0.000 1.074 239 L CA 1.660 56.563 54.840 0.105 0.000 0.745 239 L CB -0.485 41.598 42.059 0.040 0.000 0.898 239 L HN 0.086 nan 8.230 nan 0.000 0.433 240 Q N -0.303 119.597 119.800 0.167 0.000 2.226 240 Q HA -0.135 4.204 4.340 -0.001 0.000 0.204 240 Q C 2.464 178.578 176.000 0.190 0.000 0.975 240 Q CA 1.504 57.465 55.803 0.263 0.000 0.866 240 Q CB -0.866 27.986 28.738 0.189 0.000 0.915 240 Q HN 0.787 nan 8.270 nan 0.000 0.440 241 S N -1.348 114.395 115.700 0.073 0.000 2.447 241 S HA -0.141 4.328 4.470 -0.001 0.000 0.233 241 S C 1.530 176.057 174.600 -0.122 0.000 1.006 241 S CA 0.348 58.532 58.200 -0.028 0.000 0.957 241 S CB -0.572 62.565 63.200 -0.106 0.000 0.773 241 S HN 0.422 nan 8.310 nan 0.000 0.507 242 W N 0.805 121.937 121.300 -0.281 0.000 2.468 242 W HA 0.196 4.855 4.660 -0.001 0.000 0.262 242 W C 0.968 177.247 176.519 -0.399 0.000 1.241 242 W CA 0.120 57.210 57.345 -0.425 0.000 1.232 242 W CB -0.374 28.688 29.460 -0.663 0.000 1.124 242 W HN 0.309 nan 8.180 nan 0.000 0.597 243 F N -0.645 119.403 119.950 0.164 0.000 2.765 243 F HA 0.140 4.667 4.527 -0.000 0.000 0.302 243 F C 1.395 177.228 175.800 0.054 0.000 1.111 243 F CA 0.277 58.339 58.000 0.104 0.000 1.359 243 F CB -0.512 38.539 39.000 0.085 0.000 1.097 243 F HN -0.325 nan 8.300 nan 0.000 0.577 260 P HA 0.180 nan 4.420 nan 0.000 0.265 260 P C -0.080 177.212 177.300 -0.014 0.000 1.193 260 P CA -0.353 62.745 63.100 -0.003 0.000 0.765 260 P CB 0.449 32.148 31.700 -0.002 0.000 0.823 261 L N 6.346 127.567 121.223 -0.003 0.000 2.461 261 L HA 0.240 4.579 4.340 -0.001 0.000 0.272 261 L C -1.933 174.927 176.870 -0.017 0.000 1.197 261 L CA -1.447 53.383 54.840 -0.017 0.000 0.836 261 L CB -0.630 41.452 42.059 0.037 0.000 1.105 261 L HN 0.365 nan 8.230 nan 0.000 0.477 262 P HA 0.106 nan 4.420 nan 0.000 0.268 262 P C -2.032 175.266 177.300 -0.004 0.000 1.205 262 P CA -0.881 62.198 63.100 -0.035 0.000 0.771 262 P CB 0.195 31.857 31.700 -0.063 0.000 0.858 263 P HA -0.249 nan 4.420 nan 0.000 0.217 263 P C 1.343 178.654 177.300 0.019 0.000 1.158 263 P CA 1.912 65.016 63.100 0.008 0.000 0.887 263 P CB -0.133 31.566 31.700 -0.001 0.000 0.792 264 S N -1.672 114.038 115.700 0.016 0.000 2.382 264 S HA -0.154 4.316 4.470 -0.001 0.000 0.228 264 S C 1.980 176.623 174.600 0.070 0.000 1.027 264 S CA 1.374 59.591 58.200 0.029 0.000 0.991 264 S CB -1.181 62.029 63.200 0.017 0.000 0.823 264 S HN 0.271 nan 8.310 nan 0.000 0.469 265 C N 0.965 120.316 119.300 0.086 0.000 2.466 265 C HA 0.005 4.464 4.460 -0.001 0.000 0.278 265 C C 2.791 177.942 174.990 0.270 0.000 1.288 265 C CA 0.487 59.633 59.018 0.213 0.000 1.722 265 C CB -1.229 26.555 27.740 0.073 0.000 2.017 265 C HN 0.502 nan 8.230 nan 0.000 0.488 266 Q N 1.936 121.828 119.800 0.153 0.000 2.096 266 Q HA -0.099 4.241 4.340 -0.001 0.000 0.204 266 Q C 2.228 178.260 176.000 0.053 0.000 0.982 266 Q CA 2.396 58.268 55.803 0.114 0.000 0.850 266 Q CB -0.639 28.136 28.738 0.060 0.000 0.901 266 Q HN 0.609 nan 8.270 nan 0.000 0.422 267 A N 0.058 122.901 122.820 0.038 0.000 1.978 267 A HA -0.153 4.166 4.320 -0.001 0.000 0.220 267 A C 2.120 179.691 177.584 -0.023 0.000 1.170 267 A CA 1.467 53.504 52.037 0.000 0.000 0.636 267 A CB -0.787 18.217 19.000 0.007 0.000 0.810 267 A HN 0.466 nan 8.150 nan 0.000 0.448 268 L N -0.947 120.282 121.223 0.010 0.000 2.131 268 L HA -0.177 4.163 4.340 -0.001 0.000 0.210 268 L C 2.459 179.240 176.870 -0.147 0.000 1.092 268 L CA 0.900 55.716 54.840 -0.040 0.000 0.759 268 L CB -0.460 41.608 42.059 0.016 0.000 0.903 268 L HN 0.394 nan 8.230 nan 0.000 0.435 269 L N -0.892 120.240 121.223 -0.152 0.000 2.102 269 L HA -0.123 4.217 4.340 -0.001 0.000 0.202 269 L C 2.094 178.781 176.870 -0.305 0.000 1.076 269 L CA 0.767 55.465 54.840 -0.237 0.000 0.761 269 L CB -0.533 41.431 42.059 -0.158 0.000 0.921 269 L HN 0.166 nan 8.230 nan 0.000 0.444 270 D N 0.375 120.648 120.400 -0.211 0.000 2.265 270 D HA -0.179 4.461 4.640 -0.001 0.000 0.208 270 D C 1.461 177.577 176.300 -0.306 0.000 0.977 270 D CA 1.185 55.047 54.000 -0.229 0.000 0.871 270 D CB -0.014 40.722 40.800 -0.106 0.000 0.925 270 D HN 0.434 nan 8.370 nan 0.000 0.485 271 E N -0.767 119.283 120.200 -0.251 0.000 2.501 271 E HA 0.052 4.402 4.350 -0.001 0.000 0.201 271 E C -0.291 176.251 176.600 -0.096 0.000 1.016 271 E CA -0.189 56.124 56.400 -0.146 0.000 0.920 271 E CB 0.333 30.000 29.700 -0.054 0.000 1.023 271 E HN 0.262 nan 8.360 nan 0.000 0.474 272 H N -1.257 117.775 119.070 -0.064 0.000 2.862 272 H HA -0.131 4.425 4.556 -0.000 0.000 0.290 272 H C 0.929 176.205 175.328 -0.087 0.000 1.211 272 H CA 0.671 56.671 56.048 -0.080 0.000 1.140 272 H CB -1.946 27.779 29.762 -0.061 0.000 1.341 272 H HN 0.111 nan 8.280 nan 0.000 0.392 273 V N -0.121 119.766 119.914 -0.045 0.000 3.129 273 V HA 0.003 4.122 4.120 -0.001 0.000 0.259 273 V C 1.867 177.904 176.094 -0.095 0.000 1.116 273 V CA 1.077 63.348 62.300 -0.049 0.000 1.127 273 V CB 0.118 31.915 31.823 -0.043 0.000 0.742 273 V HN 0.216 nan 8.190 nan 0.000 0.474 274 I N 0.000 120.467 120.570 -0.172 0.000 2.984 274 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 274 I CA 0.000 61.144 61.300 -0.260 0.000 1.566 274 I CB 0.000 37.673 38.000 -0.545 0.000 1.214 274 I HN 0.000 nan 8.210 nan 0.000 0.494