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 2bfz_1_B DATA FIRST_RESID 32 DATA SEQUENCE KTVIKNETGT ISISXQLNKN VWVHTELGSX XXXXAVPSNG LVLNTSKGLV DATA SEQUENCE LVDSSWDDKL TKELIEMVEX KKFQKRXVTD VIITHAHADC IGGIKTLKER DATA SEQUENCE XGIKAHSTAL TAELAKKNGX XXXXXXXXXX XXXXXYEEPL GDLQTVTNLK DATA SEQUENCE FGNMKVETFY PGKGHTEDNI VVWLXXXPQY XXXNILVGGX LVKSTSAKDL DATA SEQUENCE GNVADAYVNE WSTSIENVLK RYRNINAVVP GHGEXXXXXX XXXXXVGDKG DATA SEQUENCE LLLHTLDLLK 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 32 K HA 0.000 nan 4.320 nan 0.000 0.191 32 K C 0.000 176.549 176.600 -0.085 0.000 0.988 32 K CA 0.000 56.228 56.287 -0.099 0.000 0.838 32 K CB 0.000 32.458 32.500 -0.071 0.000 1.064 33 T N 2.649 117.119 114.554 -0.140 0.000 2.824 33 T HA 0.693 5.042 4.350 -0.001 0.000 0.282 33 T C -1.144 173.554 174.700 -0.004 0.000 0.993 33 T CA -0.714 61.352 62.100 -0.057 0.000 0.967 33 T CB 1.414 70.263 68.868 -0.031 0.000 0.960 33 T HN 0.227 nan 8.240 nan 0.000 0.441 34 V N 4.195 124.169 119.914 0.100 0.000 2.623 34 V HA 0.514 4.634 4.120 -0.001 0.000 0.304 34 V C -0.524 175.671 176.094 0.168 0.000 1.054 34 V CA -0.832 61.560 62.300 0.153 0.000 0.882 34 V CB 1.704 33.577 31.823 0.083 0.000 1.002 34 V HN 0.826 nan 8.190 nan 0.000 0.424 35 I N 4.561 125.258 120.570 0.212 0.000 2.412 35 I HA 0.582 4.752 4.170 -0.001 0.000 0.296 35 I C -0.022 176.144 176.117 0.082 0.000 0.987 35 I CA -0.397 60.968 61.300 0.109 0.000 1.180 35 I CB 1.639 39.664 38.000 0.041 0.000 1.340 35 I HN 0.551 nan 8.210 nan 0.000 0.455 36 K N 3.994 124.424 120.400 0.049 0.000 2.512 36 K HA 0.419 4.739 4.320 -0.001 0.000 0.263 36 K C -1.214 175.401 176.600 0.024 0.000 0.966 36 K CA -1.082 55.232 56.287 0.045 0.000 0.851 36 K CB 1.808 34.337 32.500 0.048 0.000 1.395 36 K HN 0.577 nan 8.250 nan 0.000 0.440 37 N N 0.192 118.907 118.700 0.025 0.000 2.379 37 N HA 0.043 4.783 4.740 -0.001 0.000 0.260 37 N C 0.376 175.896 175.510 0.016 0.000 1.254 37 N CA -0.239 52.820 53.050 0.015 0.000 0.958 37 N CB 0.361 38.858 38.487 0.016 0.000 1.208 37 N HN 0.580 nan 8.380 nan 0.000 0.532 38 E N -1.113 119.093 120.200 0.010 0.000 2.153 38 E HA -0.159 4.191 4.350 -0.001 0.000 0.194 38 E C 1.067 177.674 176.600 0.013 0.000 0.988 38 E CA 1.864 58.270 56.400 0.010 0.000 0.811 38 E CB -0.271 29.432 29.700 0.006 0.000 0.746 38 E HN 0.861 nan 8.360 nan 0.000 0.466 39 T N -3.140 111.423 114.554 0.015 0.000 3.067 39 T HA 0.164 4.514 4.350 -0.001 0.000 0.261 39 T C 1.650 176.364 174.700 0.022 0.000 1.110 39 T CA 0.506 62.615 62.100 0.016 0.000 1.113 39 T CB 0.399 69.276 68.868 0.014 0.000 0.917 39 T HN 0.292 nan 8.240 nan 0.000 0.499 40 G N 1.319 110.137 108.800 0.029 0.000 2.176 40 G HA2 -0.339 3.620 3.960 -0.001 0.000 0.253 40 G HA3 -0.339 3.620 3.960 -0.001 0.000 0.253 40 G C 1.021 175.951 174.900 0.049 0.000 0.979 40 G CA 0.966 46.089 45.100 0.038 0.000 0.641 40 G HN 0.933 nan 8.290 nan 0.000 0.530 41 T N -1.580 113.003 114.554 0.048 0.000 3.035 41 T HA 0.473 4.822 4.350 -0.001 0.000 0.268 41 T C 0.975 175.730 174.700 0.091 0.000 1.109 41 T CA 1.165 63.302 62.100 0.062 0.000 1.119 41 T CB 0.266 69.163 68.868 0.049 0.000 0.900 41 T HN 0.615 nan 8.240 nan 0.000 0.503 42 I N 1.622 122.240 120.570 0.081 0.000 2.582 42 I HA 0.520 4.690 4.170 -0.001 0.000 0.292 42 I C -0.740 175.432 176.117 0.091 0.000 1.066 42 I CA -0.976 60.381 61.300 0.095 0.000 1.053 42 I CB 2.448 40.490 38.000 0.071 0.000 1.241 42 I HN 0.240 nan 8.210 nan 0.000 0.421 43 S N 6.029 121.799 115.700 0.117 0.000 2.556 43 S HA 0.763 5.233 4.470 -0.001 0.000 0.271 43 S C -1.091 173.614 174.600 0.174 0.000 1.135 43 S CA -0.780 57.495 58.200 0.125 0.000 0.858 43 S CB 2.075 65.342 63.200 0.111 0.000 1.114 43 S HN 0.472 nan 8.310 nan 0.000 0.468 44 I N 2.200 122.899 120.570 0.216 0.000 2.468 44 I HA 0.434 4.603 4.170 -0.001 0.000 0.285 44 I C -0.233 176.179 176.117 0.491 0.000 1.039 44 I CA -0.303 61.203 61.300 0.345 0.000 1.074 44 I CB 2.037 40.200 38.000 0.272 0.000 1.228 44 I HN 0.674 nan 8.210 nan 0.000 0.436 48 L N 2.192 123.138 121.223 -0.461 0.000 2.249 48 L HA 0.218 4.558 4.340 -0.001 0.000 0.207 48 L C 0.202 176.922 176.870 -0.251 0.000 1.090 48 L CA 1.042 55.715 54.840 -0.279 0.000 0.802 48 L CB -0.052 41.871 42.059 -0.228 0.000 0.947 48 L HN 0.725 nan 8.230 nan 0.000 0.453 49 N N -3.703 114.819 118.700 -0.297 0.000 0.000 49 N HA 0.062 4.802 4.740 -0.001 0.000 0.000 49 N C -0.009 175.426 175.510 -0.125 0.000 0.000 49 N CA -0.784 52.165 53.050 -0.169 0.000 0.000 49 N CB 0.718 39.173 38.487 -0.053 0.000 0.000 49 N HN -0.306 nan 8.380 nan 0.000 0.000 50 K N -0.589 119.823 120.400 0.021 0.000 2.030 50 K HA -0.172 4.148 4.320 -0.001 0.000 0.222 50 K C 0.096 176.848 176.600 0.253 0.000 1.056 50 K CA 2.334 58.705 56.287 0.140 0.000 0.957 50 K CB -0.363 32.223 32.500 0.144 0.000 0.727 50 K HN 0.567 nan 8.250 nan 0.000 0.452 51 N N -0.173 118.622 118.700 0.158 0.000 2.251 51 N HA 0.075 4.815 4.740 -0.001 0.000 0.217 51 N C -1.190 174.342 175.510 0.036 0.000 1.124 51 N CA 0.144 53.266 53.050 0.120 0.000 0.843 51 N CB 1.347 39.879 38.487 0.074 0.000 1.024 51 N HN -0.072 nan 8.380 nan 0.000 0.501 52 V N 1.310 121.230 119.914 0.010 0.000 2.409 52 V HA 0.393 4.513 4.120 -0.001 0.000 0.290 52 V C -1.048 175.042 176.094 -0.006 0.000 1.017 52 V CA -0.785 61.459 62.300 -0.093 0.000 0.841 52 V CB 1.076 32.640 31.823 -0.432 0.000 1.003 52 V HN 0.079 nan 8.190 nan 0.000 0.426 53 W N 2.843 124.086 121.300 -0.096 0.000 2.781 53 W HA 0.764 5.423 4.660 -0.001 0.000 0.345 53 W C -0.524 175.980 176.519 -0.025 0.000 1.085 53 W CA -0.884 56.456 57.345 -0.008 0.000 1.198 53 W CB 1.834 31.362 29.460 0.113 0.000 1.423 53 W HN 0.253 nan 8.180 nan 0.000 0.532 54 V N 2.472 122.496 119.914 0.183 0.000 2.435 54 V HA 0.292 4.412 4.120 -0.001 0.000 0.290 54 V C -0.464 175.722 176.094 0.153 0.000 1.030 54 V CA -0.848 61.492 62.300 0.067 0.000 0.881 54 V CB 0.807 32.624 31.823 -0.010 0.000 0.983 54 V HN 0.565 nan 8.190 nan 0.000 0.445 55 H N 1.226 120.343 119.070 0.078 0.000 2.466 55 H HA 0.798 5.353 4.556 -0.001 0.000 0.338 55 H C -0.627 174.729 175.328 0.048 0.000 1.091 55 H CA -0.625 55.469 56.048 0.077 0.000 1.207 55 H CB 1.534 31.330 29.762 0.057 0.000 1.466 55 H HN 0.473 nan 8.280 nan 0.000 0.493 56 T N 3.752 118.424 114.554 0.198 0.000 2.841 56 T HA 0.453 4.803 4.350 -0.001 0.000 0.283 56 T C -0.763 174.064 174.700 0.211 0.000 1.000 56 T CA -0.854 61.338 62.100 0.152 0.000 0.977 56 T CB 1.377 70.312 68.868 0.112 0.000 0.979 56 T HN 0.700 nan 8.240 nan 0.000 0.446 57 E N 1.548 121.901 120.200 0.255 0.000 2.293 57 E HA 0.560 4.909 4.350 -0.001 0.000 0.270 57 E C -0.939 175.909 176.600 0.413 0.000 0.879 57 E CA -0.672 55.910 56.400 0.305 0.000 0.756 57 E CB 1.750 31.654 29.700 0.340 0.000 1.208 57 E HN 0.419 nan 8.360 nan 0.000 0.428 58 L N 1.599 122.976 121.223 0.257 0.000 2.289 58 L HA 0.624 4.964 4.340 -0.001 0.000 0.285 58 L C 0.598 177.408 176.870 -0.100 0.000 1.049 58 L CA -0.881 54.036 54.840 0.128 0.000 0.804 58 L CB 1.314 43.403 42.059 0.050 0.000 1.195 58 L HN 0.616 nan 8.230 nan 0.000 0.428 59 G N 1.503 109.966 108.800 -0.561 0.000 2.319 59 G HA2 0.507 4.466 3.960 -0.001 0.000 0.308 59 G HA3 0.507 4.466 3.960 -0.001 0.000 0.308 59 G C 0.386 174.969 174.900 -0.528 0.000 1.117 59 G CA 0.133 44.587 45.100 -1.077 0.000 0.903 59 G HN 0.845 nan 8.290 nan 0.000 0.436 67 V N 5.226 125.061 119.914 -0.131 0.000 2.383 67 V HA 0.573 4.693 4.120 -0.001 0.000 0.275 67 V C -1.925 174.298 176.094 0.215 0.000 1.036 67 V CA -1.301 61.003 62.300 0.008 0.000 0.889 67 V CB 1.622 33.424 31.823 -0.034 0.000 0.985 67 V HN 0.778 nan 8.190 nan 0.000 0.459 68 P HA 0.317 nan 4.420 nan 0.000 0.286 68 P C -0.826 176.806 177.300 0.554 0.000 1.261 68 P CA -0.400 62.936 63.100 0.393 0.000 0.821 68 P CB 1.809 33.652 31.700 0.239 0.000 1.013 69 S N 2.342 118.275 115.700 0.388 0.000 2.614 69 S HA 0.394 4.863 4.470 -0.001 0.000 0.288 69 S C -0.639 173.895 174.600 -0.111 0.000 1.137 69 S CA -0.740 57.465 58.200 0.009 0.000 0.992 69 S CB 0.231 63.273 63.200 -0.263 0.000 1.026 69 S HN 0.278 nan 8.310 nan 0.000 0.486 70 N N 2.143 120.699 118.700 -0.239 0.000 2.508 70 N HA 0.715 5.454 4.740 -0.001 0.000 0.285 70 N C 0.246 175.513 175.510 -0.406 0.000 1.144 70 N CA -0.175 52.722 53.050 -0.256 0.000 0.978 70 N CB 1.641 40.015 38.487 -0.188 0.000 1.180 70 N HN 0.816 nan 8.380 nan 0.000 0.484 71 G N -0.499 107.889 108.800 -0.685 0.000 2.749 71 G HA2 0.628 4.587 3.960 -0.001 0.000 0.300 71 G HA3 0.628 4.587 3.960 -0.001 0.000 0.300 71 G C -1.864 172.646 174.900 -0.650 0.000 1.352 71 G CA -0.245 44.325 45.100 -0.885 0.000 0.789 71 G HN 0.379 nan 8.290 nan 0.000 0.509 72 L N -0.562 120.491 121.223 -0.283 0.000 2.409 72 L HA 0.791 5.131 4.340 -0.001 0.000 0.262 72 L C -0.898 176.052 176.870 0.133 0.000 0.992 72 L CA -0.763 54.051 54.840 -0.043 0.000 0.817 72 L CB 2.475 44.491 42.059 -0.073 0.000 1.350 72 L HN 0.396 nan 8.230 nan 0.000 0.411 73 V N 4.877 124.858 119.914 0.112 0.000 2.444 73 V HA 0.516 4.636 4.120 -0.001 0.000 0.294 73 V C -0.581 175.458 176.094 -0.092 0.000 1.022 73 V CA -0.553 61.761 62.300 0.022 0.000 0.850 73 V CB 1.626 33.482 31.823 0.055 0.000 0.992 73 V HN 0.505 nan 8.190 nan 0.000 0.426 74 L N 3.960 125.064 121.223 -0.199 0.000 2.325 74 L HA 0.546 4.886 4.340 -0.001 0.000 0.281 74 L C -0.201 176.476 176.870 -0.323 0.000 1.004 74 L CA -0.532 54.172 54.840 -0.227 0.000 0.823 74 L CB 1.772 43.705 42.059 -0.210 0.000 1.236 74 L HN 0.590 nan 8.230 nan 0.000 0.415 75 N N 2.397 120.886 118.700 -0.351 0.000 2.469 75 N HA 0.226 4.965 4.740 -0.001 0.000 0.239 75 N C -0.347 175.063 175.510 -0.166 0.000 1.053 75 N CA -0.229 52.582 53.050 -0.398 0.000 0.937 75 N CB 0.830 38.980 38.487 -0.560 0.000 1.163 75 N HN 0.692 nan 8.380 nan 0.000 0.509 76 T N -0.570 113.908 114.554 -0.127 0.000 2.949 76 T HA 0.320 4.670 4.350 -0.001 0.000 0.287 76 T C 1.140 175.837 174.700 -0.005 0.000 1.034 76 T CA -0.505 61.579 62.100 -0.027 0.000 1.018 76 T CB 0.916 69.798 68.868 0.023 0.000 1.135 76 T HN 0.311 nan 8.240 nan 0.000 0.532 77 S N -0.510 115.208 115.700 0.030 0.000 2.607 77 S HA 0.010 4.479 4.470 -0.001 0.000 0.224 77 S C 1.051 175.674 174.600 0.038 0.000 0.969 77 S CA 0.264 58.483 58.200 0.031 0.000 0.927 77 S CB -0.763 62.459 63.200 0.035 0.000 0.772 77 S HN 0.943 nan 8.310 nan 0.000 0.533 78 K N 0.077 120.508 120.400 0.052 0.000 2.537 78 K HA 0.590 4.909 4.320 -0.001 0.000 0.206 78 K C 0.652 177.280 176.600 0.046 0.000 1.041 78 K CA -0.111 56.217 56.287 0.069 0.000 1.090 78 K CB 0.271 32.847 32.500 0.128 0.000 0.833 78 K HN 0.353 nan 8.250 nan 0.000 0.493 79 G N 0.743 109.544 108.800 0.003 0.000 2.434 79 G HA2 -0.077 3.882 3.960 -0.001 0.000 0.671 79 G HA3 -0.077 3.882 3.960 -0.001 0.000 0.671 79 G C -1.447 173.395 174.900 -0.098 0.000 1.280 79 G CA -0.904 44.177 45.100 -0.031 0.000 0.975 79 G HN 0.102 nan 8.290 nan 0.000 0.510 80 L N -0.277 120.871 121.223 -0.125 0.000 2.334 80 L HA 0.669 5.008 4.340 -0.001 0.000 0.277 80 L C 0.286 177.022 176.870 -0.223 0.000 1.075 80 L CA -1.051 53.667 54.840 -0.204 0.000 0.804 80 L CB 1.604 43.551 42.059 -0.186 0.000 1.174 80 L HN 0.455 nan 8.230 nan 0.000 0.438 81 V N 4.539 124.271 119.914 -0.302 0.000 2.487 81 V HA 0.472 4.592 4.120 -0.001 0.000 0.298 81 V C -0.029 175.918 176.094 -0.245 0.000 1.028 81 V CA -0.474 61.604 62.300 -0.371 0.000 0.860 81 V CB 1.992 33.366 31.823 -0.748 0.000 0.991 81 V HN 0.518 nan 8.190 nan 0.000 0.427 82 L N 4.267 125.396 121.223 -0.157 0.000 2.330 82 L HA 0.693 5.032 4.340 -0.001 0.000 0.271 82 L C -0.699 176.158 176.870 -0.022 0.000 1.013 82 L CA -1.035 53.770 54.840 -0.058 0.000 0.816 82 L CB 2.297 44.332 42.059 -0.040 0.000 1.287 82 L HN 0.312 nan 8.230 nan 0.000 0.435 83 V N 1.712 121.647 119.914 0.034 0.000 2.313 83 V HA 0.361 4.480 4.120 -0.001 0.000 0.278 83 V C -0.880 175.242 176.094 0.047 0.000 1.017 83 V CA -0.363 61.945 62.300 0.014 0.000 0.823 83 V CB 0.820 32.630 31.823 -0.021 0.000 1.010 83 V HN 0.812 nan 8.190 nan 0.000 0.443 84 D N 2.464 122.880 120.400 0.027 0.000 10.730 84 D HA -0.139 4.501 4.640 -0.001 0.000 0.336 84 D C 0.483 176.815 176.300 0.053 0.000 3.136 84 D CA 0.994 54.993 54.000 -0.002 0.000 2.711 84 D CB 0.010 40.771 40.800 -0.065 0.000 1.218 84 D HN 0.721 nan 8.370 nan 0.000 0.943 85 S N 0.375 116.052 115.700 -0.038 0.000 3.757 85 S HA 0.709 5.179 4.470 -0.001 0.000 0.190 85 S C 0.607 175.178 174.600 -0.048 0.000 0.948 85 S CA 0.730 58.896 58.200 -0.057 0.000 1.592 85 S CB 1.433 64.582 63.200 -0.086 0.000 0.656 85 S HN 0.706 nan 8.310 nan 0.000 0.640 86 S N -1.923 113.722 115.700 -0.091 0.000 2.819 86 S HA 0.436 4.906 4.470 -0.001 0.000 0.299 86 S C -0.215 174.312 174.600 -0.122 0.000 1.192 86 S CA -0.596 57.536 58.200 -0.113 0.000 0.847 86 S CB -0.270 62.947 63.200 0.028 0.000 1.224 86 S HN 0.624 nan 8.310 nan 0.000 0.537 87 W N 1.990 123.313 121.300 0.038 0.000 2.333 87 W HA -0.010 4.650 4.660 0.001 0.000 0.316 87 W C 0.942 177.492 176.519 0.050 0.000 1.215 87 W CA 1.599 58.972 57.345 0.047 0.000 1.278 87 W CB -0.317 29.178 29.460 0.059 0.000 1.154 87 W HN 0.795 nan 8.180 nan 0.000 0.486 88 D N -3.661 116.907 120.400 0.281 0.000 2.781 88 D HA 0.094 4.733 4.640 -0.001 0.000 0.295 88 D C 0.463 176.831 176.300 0.114 0.000 1.143 88 D CA -0.532 53.578 54.000 0.182 0.000 1.076 88 D CB 0.200 41.099 40.800 0.166 0.000 1.444 88 D HN -0.294 nan 8.370 nan 0.000 0.567 89 D N -0.636 119.818 120.400 0.090 0.000 2.149 89 D HA -0.065 4.575 4.640 -0.001 0.000 0.201 89 D C 1.471 177.798 176.300 0.046 0.000 0.972 89 D CA 0.847 54.881 54.000 0.057 0.000 0.835 89 D CB 0.184 41.015 40.800 0.051 0.000 0.966 89 D HN 0.344 nan 8.370 nan 0.000 0.476 90 K N 0.560 120.992 120.400 0.053 0.000 2.026 90 K HA -0.070 4.250 4.320 -0.001 0.000 0.208 90 K C 2.358 178.984 176.600 0.042 0.000 1.048 90 K CA 0.678 56.990 56.287 0.041 0.000 0.929 90 K CB -0.142 32.383 32.500 0.041 0.000 0.713 90 K HN 0.112 nan 8.250 nan 0.000 0.439 91 L N 0.535 121.799 121.223 0.068 0.000 2.083 91 L HA -0.183 4.157 4.340 -0.001 0.000 0.209 91 L C 2.415 179.308 176.870 0.039 0.000 1.083 91 L CA 1.215 56.101 54.840 0.077 0.000 0.752 91 L CB -0.660 41.491 42.059 0.152 0.000 0.899 91 L HN 0.250 nan 8.230 nan 0.000 0.433 92 T N -0.702 113.868 114.554 0.026 0.000 2.737 92 T HA -0.211 4.139 4.350 -0.001 0.000 0.265 92 T C 1.943 176.624 174.700 -0.031 0.000 1.038 92 T CA 1.271 63.359 62.100 -0.020 0.000 1.144 92 T CB -0.066 68.791 68.868 -0.019 0.000 0.866 92 T HN 0.230 nan 8.240 nan 0.000 0.434 93 K N 0.948 121.342 120.400 -0.011 0.000 2.057 93 K HA -0.167 4.153 4.320 -0.001 0.000 0.207 93 K C 2.353 178.942 176.600 -0.019 0.000 1.049 93 K CA 1.661 57.939 56.287 -0.015 0.000 0.931 93 K CB -0.101 32.397 32.500 -0.003 0.000 0.714 93 K HN 0.399 nan 8.250 nan 0.000 0.440 94 E N 0.462 120.656 120.200 -0.009 0.000 2.077 94 E HA -0.203 4.147 4.350 -0.001 0.000 0.193 94 E C 2.090 178.674 176.600 -0.026 0.000 0.989 94 E CA 0.933 57.327 56.400 -0.010 0.000 0.800 94 E CB -0.081 29.623 29.700 0.006 0.000 0.746 94 E HN 0.275 nan 8.360 nan 0.000 0.452 95 L N 0.873 122.072 121.223 -0.039 0.000 2.046 95 L HA -0.141 4.199 4.340 -0.001 0.000 0.208 95 L C 2.042 178.856 176.870 -0.093 0.000 1.077 95 L CA 1.639 56.432 54.840 -0.078 0.000 0.747 95 L CB -0.299 41.673 42.059 -0.146 0.000 0.896 95 L HN 0.235 nan 8.230 nan 0.000 0.432 96 I N -0.529 119.989 120.570 -0.086 0.000 2.252 96 I HA -0.261 3.908 4.170 -0.001 0.000 0.245 96 I C 2.424 178.509 176.117 -0.053 0.000 1.102 96 I CA 1.441 62.696 61.300 -0.075 0.000 1.385 96 I CB -0.424 37.538 38.000 -0.064 0.000 1.064 96 I HN 0.353 nan 8.210 nan 0.000 0.414 97 E N 0.467 120.641 120.200 -0.044 0.000 2.110 97 E HA -0.230 4.120 4.350 -0.001 0.000 0.193 97 E C 2.318 178.889 176.600 -0.048 0.000 0.988 97 E CA 1.275 57.652 56.400 -0.038 0.000 0.804 97 E CB -0.059 29.623 29.700 -0.030 0.000 0.745 97 E HN 0.470 nan 8.360 nan 0.000 0.458 98 M N 0.240 119.808 119.600 -0.054 0.000 2.099 98 M HA -0.156 4.323 4.480 -0.001 0.000 0.262 98 M C 2.596 178.837 176.300 -0.097 0.000 1.067 98 M CA 1.328 56.585 55.300 -0.071 0.000 1.124 98 M CB -0.196 32.369 32.600 -0.059 0.000 1.353 98 M HN 0.146 nan 8.290 nan 0.000 0.410 99 V N -1.997 117.879 119.914 -0.064 0.000 2.453 99 V HA -0.076 4.044 4.120 -0.001 0.000 0.247 99 V C 0.989 177.109 176.094 0.044 0.000 1.048 99 V CA 0.894 63.194 62.300 0.001 0.000 1.049 99 V CB -1.025 30.828 31.823 0.050 0.000 0.672 99 V HN 0.357 nan 8.190 nan 0.000 0.457 103 K N 0.985 121.225 120.400 -0.266 0.000 2.002 103 K HA 0.014 4.334 4.320 -0.001 0.000 0.209 103 K C 1.347 177.589 176.600 -0.598 0.000 1.048 103 K CA 2.184 58.162 56.287 -0.515 0.000 0.930 103 K CB -0.362 31.638 32.500 -0.833 0.000 0.714 103 K HN 0.203 nan 8.250 nan 0.000 0.438 104 F N 1.117 120.954 119.950 -0.187 0.000 2.789 104 F HA 0.236 4.763 4.527 -0.001 0.000 0.300 104 F C 0.229 175.974 175.800 -0.092 0.000 1.132 104 F CA 0.150 58.060 58.000 -0.149 0.000 1.404 104 F CB 0.063 38.957 39.000 -0.178 0.000 1.114 104 F HN 0.035 nan 8.300 nan 0.000 0.584 105 Q N 1.262 121.078 119.800 0.026 0.000 2.468 105 Q HA -0.236 4.103 4.340 -0.001 0.000 0.289 105 Q C -0.374 175.645 176.000 0.031 0.000 1.299 105 Q CA 1.031 56.842 55.803 0.012 0.000 0.838 105 Q CB -1.736 27.001 28.738 -0.002 0.000 1.195 105 Q HN 0.720 nan 8.270 nan 0.000 0.456 106 K N -2.359 118.065 120.400 0.040 0.000 2.597 106 K HA 0.714 5.034 4.320 -0.001 0.000 0.282 106 K C -0.570 176.035 176.600 0.009 0.000 0.975 106 K CA -1.151 55.150 56.287 0.022 0.000 0.867 106 K CB 1.517 34.032 32.500 0.023 0.000 1.465 106 K HN -0.104 nan 8.250 nan 0.000 0.417 110 T N -0.623 113.904 114.554 -0.044 0.000 3.038 110 T HA 0.311 4.661 4.350 -0.001 0.000 0.244 110 T C 0.190 174.900 174.700 0.017 0.000 1.016 110 T CA 0.609 62.707 62.100 -0.004 0.000 1.098 110 T CB 0.488 69.373 68.868 0.028 0.000 0.954 110 T HN 0.576 nan 8.240 nan 0.000 0.469 111 D N -0.062 120.331 120.400 -0.012 0.000 2.601 111 D HA 0.700 5.339 4.640 -0.001 0.000 0.230 111 D C -1.551 174.751 176.300 0.004 0.000 1.106 111 D CA -0.530 53.510 54.000 0.065 0.000 0.873 111 D CB 2.766 43.692 40.800 0.209 0.000 1.515 111 D HN 0.095 nan 8.370 nan 0.000 0.468 112 V N 1.484 121.458 119.914 0.099 0.000 2.733 112 V HA 0.419 4.538 4.120 -0.001 0.000 0.306 112 V C -0.690 175.485 176.094 0.135 0.000 1.084 112 V CA -0.706 61.624 62.300 0.050 0.000 0.905 112 V CB 1.885 33.706 31.823 -0.003 0.000 1.010 112 V HN 0.492 nan 8.190 nan 0.000 0.424 113 I N 5.397 126.018 120.570 0.085 0.000 2.328 113 I HA 0.391 4.561 4.170 -0.001 0.000 0.287 113 I C -0.517 175.632 176.117 0.052 0.000 1.012 113 I CA -0.498 60.866 61.300 0.106 0.000 1.195 113 I CB 1.309 39.358 38.000 0.081 0.000 1.350 113 I HN 0.365 nan 8.210 nan 0.000 0.464 114 I N 6.140 126.736 120.570 0.044 0.000 2.337 114 I HA 0.059 4.228 4.170 -0.001 0.000 0.291 114 I C 1.632 177.760 176.117 0.018 0.000 1.046 114 I CA 0.091 61.385 61.300 -0.010 0.000 1.324 114 I CB 0.961 38.937 38.000 -0.040 0.000 1.409 114 I HN 0.642 nan 8.210 nan 0.000 0.494 115 T N 2.628 117.196 114.554 0.024 0.000 3.043 115 T HA 0.009 4.359 4.350 -0.001 0.000 0.263 115 T C 0.588 175.396 174.700 0.180 0.000 1.094 115 T CA 0.793 62.954 62.100 0.102 0.000 1.127 115 T CB -0.061 68.885 68.868 0.130 0.000 0.905 115 T HN 0.759 nan 8.240 nan 0.000 0.490 116 H N -1.828 117.214 119.070 -0.047 0.000 2.987 116 H HA 0.551 5.107 4.556 -0.001 0.000 0.316 116 H C -0.851 174.426 175.328 -0.084 0.000 1.380 116 H CA -0.589 55.415 56.048 -0.073 0.000 1.160 116 H CB 1.114 30.820 29.762 -0.094 0.000 1.865 116 H HN 0.049 nan 8.280 nan 0.000 0.521 117 A N 1.754 124.546 122.820 -0.048 0.000 2.604 117 A HA 0.136 4.456 4.320 -0.001 0.000 0.248 117 A C -0.205 177.399 177.584 0.032 0.000 1.466 117 A CA -0.004 51.999 52.037 -0.057 0.000 1.222 117 A CB -1.525 17.500 19.000 0.042 0.000 0.945 117 A HN 0.616 nan 8.150 nan 0.000 0.600 118 H N -1.888 117.042 119.070 -0.234 0.000 2.573 118 H HA 0.458 5.014 4.556 -0.000 0.000 0.351 118 H C 1.487 176.682 175.328 -0.222 0.000 1.163 118 H CA -0.575 55.410 56.048 -0.104 0.000 1.205 118 H CB 1.884 31.657 29.762 0.019 0.000 1.605 118 H HN 0.307 nan 8.280 nan 0.000 0.525 119 A N 1.628 124.498 122.820 0.083 0.000 1.940 119 A HA -0.289 4.030 4.320 -0.001 0.000 0.221 119 A C 1.811 179.297 177.584 -0.162 0.000 1.190 119 A CA 2.312 54.379 52.037 0.050 0.000 0.647 119 A CB -0.581 18.600 19.000 0.303 0.000 0.821 119 A HN 0.911 nan 8.150 nan 0.000 0.457 120 D N -0.980 119.197 120.400 -0.371 0.000 2.310 120 D HA -0.082 4.557 4.640 -0.001 0.000 0.212 120 D C 1.583 177.549 176.300 -0.557 0.000 0.965 120 D CA 1.366 54.838 54.000 -0.881 0.000 0.879 120 D CB -0.865 39.169 40.800 -1.277 0.000 0.921 120 D HN 0.441 nan 8.370 nan 0.000 0.510 121 C N -0.362 118.685 119.300 -0.422 0.000 2.464 121 C HA 0.389 4.848 4.460 -0.001 0.000 0.348 121 C C 2.285 177.100 174.990 -0.292 0.000 1.367 121 C CA -0.432 58.374 59.018 -0.354 0.000 2.012 121 C CB -0.119 27.347 27.740 -0.455 0.000 2.434 121 C HN 0.309 nan 8.230 nan 0.000 0.536 122 I N 1.186 121.538 120.570 -0.363 0.000 4.082 122 I HA 0.182 4.352 4.170 -0.001 0.000 0.337 122 I C 2.100 177.952 176.117 -0.441 0.000 1.352 122 I CA 0.482 61.544 61.300 -0.396 0.000 1.097 122 I CB -0.177 37.522 38.000 -0.502 0.000 1.048 122 I HN 0.358 nan 8.210 nan 0.000 0.393 123 G N 0.794 109.396 108.800 -0.331 0.000 2.517 123 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.222 123 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.222 123 G C 1.316 176.209 174.900 -0.012 0.000 1.109 123 G CA 0.886 45.919 45.100 -0.110 0.000 0.746 123 G HN 0.529 nan 8.290 nan 0.000 0.576 124 G N -0.283 108.485 108.800 -0.054 0.000 3.502 124 G HA2 0.282 4.241 3.960 -0.001 0.000 0.267 124 G HA3 0.282 4.241 3.960 -0.001 0.000 0.267 124 G C 1.206 176.090 174.900 -0.026 0.000 1.090 124 G CA 0.179 45.271 45.100 -0.014 0.000 0.795 124 G HN 0.278 nan 8.290 nan 0.000 0.535 125 I N 0.930 121.471 120.570 -0.049 0.000 2.236 125 I HA -0.199 3.971 4.170 -0.001 0.000 0.249 125 I C 2.494 178.608 176.117 -0.004 0.000 1.102 125 I CA 1.818 63.095 61.300 -0.038 0.000 1.365 125 I CB 0.053 38.030 38.000 -0.039 0.000 1.051 125 I HN 0.207 nan 8.210 nan 0.000 0.420 126 K N -0.624 119.791 120.400 0.025 0.000 2.063 126 K HA -0.192 4.128 4.320 -0.001 0.000 0.208 126 K C 1.999 178.606 176.600 0.012 0.000 1.048 126 K CA 2.145 58.449 56.287 0.029 0.000 0.928 126 K CB -0.329 32.201 32.500 0.050 0.000 0.713 126 K HN 0.393 nan 8.250 nan 0.000 0.442 127 T N 1.426 115.985 114.554 0.007 0.000 2.821 127 T HA -0.046 4.304 4.350 -0.001 0.000 0.267 127 T C 1.640 176.333 174.700 -0.013 0.000 1.046 127 T CA 1.106 63.205 62.100 -0.002 0.000 1.139 127 T CB -0.072 68.794 68.868 -0.004 0.000 0.871 127 T HN 0.155 nan 8.240 nan 0.000 0.454 128 L N 0.515 121.726 121.223 -0.021 0.000 2.046 128 L HA -0.103 4.236 4.340 -0.001 0.000 0.208 128 L C 2.708 179.563 176.870 -0.026 0.000 1.077 128 L CA 1.346 56.168 54.840 -0.030 0.000 0.747 128 L CB -0.513 41.522 42.059 -0.040 0.000 0.896 128 L HN 0.196 nan 8.230 nan 0.000 0.432 129 K N 0.112 120.501 120.400 -0.019 0.000 2.062 129 K HA -0.144 4.176 4.320 -0.001 0.000 0.205 129 K C 1.967 178.560 176.600 -0.011 0.000 1.051 129 K CA 1.095 57.373 56.287 -0.016 0.000 0.941 129 K CB -0.088 32.408 32.500 -0.008 0.000 0.719 129 K HN 0.372 nan 8.250 nan 0.000 0.440 130 E N 0.796 120.992 120.200 -0.006 0.000 2.118 130 E HA -0.146 4.204 4.350 -0.001 0.000 0.195 130 E C 0.761 177.356 176.600 -0.008 0.000 0.992 130 E CA 1.079 57.476 56.400 -0.005 0.000 0.804 130 E CB 0.137 29.837 29.700 -0.002 0.000 0.741 130 E HN 0.237 nan 8.360 nan 0.000 0.458 134 I N 1.465 122.017 120.570 -0.029 0.000 2.359 134 I HA 0.321 4.491 4.170 -0.001 0.000 0.294 134 I C -0.073 176.008 176.117 -0.060 0.000 0.987 134 I CA -1.014 60.265 61.300 -0.035 0.000 1.225 134 I CB 1.603 39.581 38.000 -0.037 0.000 1.366 134 I HN -0.185 nan 8.210 nan 0.000 0.466 135 K N 5.812 126.167 120.400 -0.075 0.000 2.382 135 K HA 0.245 4.565 4.320 -0.001 0.000 0.286 135 K C -0.144 176.301 176.600 -0.257 0.000 1.062 135 K CA -0.090 56.080 56.287 -0.196 0.000 1.000 135 K CB 0.732 33.086 32.500 -0.242 0.000 0.954 135 K HN 0.642 nan 8.250 nan 0.000 0.470 136 A N 6.092 128.780 122.820 -0.220 0.000 2.774 136 A HA 0.161 4.480 4.320 -0.001 0.000 0.326 136 A C -0.218 177.276 177.584 -0.151 0.000 1.478 136 A CA -0.617 51.337 52.037 -0.138 0.000 1.099 136 A CB -0.257 18.695 19.000 -0.081 0.000 1.148 136 A HN 0.577 nan 8.150 nan 0.000 0.519 137 H N 1.543 120.627 119.070 0.024 0.000 2.732 137 H HA 0.446 5.002 4.556 -0.001 0.000 0.351 137 H C 0.549 175.889 175.328 0.020 0.000 1.090 137 H CA 1.234 57.304 56.048 0.037 0.000 1.431 137 H CB 1.213 31.020 29.762 0.076 0.000 1.447 137 H HN 0.817 nan 8.280 nan 0.000 0.582 138 S N 0.702 116.482 115.700 0.134 0.000 2.611 138 S HA 0.204 4.674 4.470 -0.001 0.000 0.270 138 S C -0.177 174.451 174.600 0.046 0.000 1.131 138 S CA -0.738 57.504 58.200 0.069 0.000 0.826 138 S CB 1.050 64.264 63.200 0.023 0.000 1.095 138 S HN 0.712 nan 8.310 nan 0.000 0.461 139 T N -0.634 113.927 114.554 0.012 0.000 2.788 139 T HA 0.654 5.004 4.350 -0.001 0.000 0.287 139 T C 1.708 176.389 174.700 -0.033 0.000 1.007 139 T CA -0.135 61.951 62.100 -0.024 0.000 1.005 139 T CB 0.398 69.214 68.868 -0.086 0.000 1.012 139 T HN 1.553 nan 8.240 nan 0.000 0.530 140 A N 0.686 123.477 122.820 -0.049 0.000 1.877 140 A HA 0.032 4.351 4.320 -0.001 0.000 0.216 140 A C 2.186 179.740 177.584 -0.051 0.000 1.186 140 A CA 1.570 53.582 52.037 -0.042 0.000 0.620 140 A CB -1.076 17.896 19.000 -0.045 0.000 0.822 140 A HN 0.849 nan 8.150 nan 0.000 0.443 141 L N -0.200 120.971 121.223 -0.086 0.000 2.017 141 L HA -0.126 4.214 4.340 -0.001 0.000 0.208 141 L C 2.418 179.256 176.870 -0.054 0.000 1.073 141 L CA 2.871 57.659 54.840 -0.086 0.000 0.745 141 L CB -1.199 40.770 42.059 -0.150 0.000 0.894 141 L HN 0.357 nan 8.230 nan 0.000 0.432 142 T N 0.011 114.533 114.554 -0.054 0.000 2.759 142 T HA -0.209 4.140 4.350 -0.001 0.000 0.269 142 T C 1.890 176.586 174.700 -0.007 0.000 1.042 142 T CA 1.436 63.522 62.100 -0.023 0.000 1.140 142 T CB -0.544 68.315 68.868 -0.015 0.000 0.864 142 T HN 0.575 nan 8.240 nan 0.000 0.455 143 A N 2.116 124.930 122.820 -0.010 0.000 1.877 143 A HA -0.173 4.146 4.320 -0.001 0.000 0.216 143 A C 2.217 179.809 177.584 0.014 0.000 1.186 143 A CA 1.908 53.947 52.037 0.002 0.000 0.620 143 A CB -0.590 18.408 19.000 -0.003 0.000 0.822 143 A HN 0.780 nan 8.150 nan 0.000 0.443 144 E N -0.083 120.120 120.200 0.005 0.000 2.150 144 E HA -0.100 4.250 4.350 -0.001 0.000 0.193 144 E C 1.880 178.498 176.600 0.029 0.000 0.985 144 E CA 1.037 57.444 56.400 0.012 0.000 0.814 144 E CB -0.447 29.253 29.700 -0.000 0.000 0.752 144 E HN 0.571 nan 8.360 nan 0.000 0.466 145 L N 0.890 122.131 121.223 0.030 0.000 2.056 145 L HA -0.078 4.262 4.340 -0.001 0.000 0.207 145 L C 2.758 179.688 176.870 0.099 0.000 1.078 145 L CA 0.978 55.850 54.840 0.054 0.000 0.749 145 L CB -0.452 41.632 42.059 0.041 0.000 0.901 145 L HN 0.273 nan 8.230 nan 0.000 0.433 146 A N -0.128 122.753 122.820 0.102 0.000 1.972 146 A HA -0.248 4.071 4.320 -0.001 0.000 0.219 146 A C 2.335 180.037 177.584 0.195 0.000 1.169 146 A CA 1.843 53.991 52.037 0.185 0.000 0.635 146 A CB -0.316 18.746 19.000 0.103 0.000 0.810 146 A HN 0.287 nan 8.150 nan 0.000 0.446 147 K N -0.038 120.425 120.400 0.106 0.000 2.031 147 K HA -0.093 4.226 4.320 -0.001 0.000 0.205 147 K C 2.143 178.773 176.600 0.050 0.000 1.049 147 K CA 1.462 57.792 56.287 0.072 0.000 0.939 147 K CB -0.143 32.384 32.500 0.044 0.000 0.717 147 K HN 0.451 nan 8.250 nan 0.000 0.438 148 K N 0.264 120.693 120.400 0.050 0.000 2.280 148 K HA -0.125 4.195 4.320 -0.001 0.000 0.202 148 K C 0.472 177.090 176.600 0.031 0.000 1.047 148 K CA 1.396 57.704 56.287 0.035 0.000 0.942 148 K CB 0.035 32.558 32.500 0.039 0.000 0.739 148 K HN 0.079 nan 8.250 nan 0.000 0.457 149 N N 0.697 119.429 118.700 0.054 0.000 2.276 149 N HA 0.120 4.859 4.740 -0.001 0.000 0.212 149 N C 0.010 175.430 175.510 -0.151 0.000 1.127 149 N CA 0.822 53.880 53.050 0.013 0.000 0.834 149 N CB 0.862 39.435 38.487 0.143 0.000 1.014 149 N HN 0.457 nan 8.380 nan 0.000 0.491 168 E N 1.231 121.556 120.200 0.208 0.000 2.398 168 E HA 0.083 4.433 4.350 -0.001 0.000 0.263 168 E C -0.576 176.078 176.600 0.090 0.000 1.046 168 E CA -0.332 56.131 56.400 0.105 0.000 0.908 168 E CB 0.867 30.610 29.700 0.073 0.000 0.963 168 E HN 0.464 nan 8.360 nan 0.000 0.431 169 E N 3.705 123.937 120.200 0.053 0.000 2.289 169 E HA 0.151 4.500 4.350 -0.001 0.000 0.278 169 E C -2.111 174.493 176.600 0.008 0.000 1.032 169 E CA -1.916 54.504 56.400 0.034 0.000 0.854 169 E CB 0.779 30.494 29.700 0.025 0.000 1.046 169 E HN 0.198 nan 8.360 nan 0.000 0.409 170 P HA 0.056 nan 4.420 nan 0.000 0.293 170 P C 0.801 178.087 177.300 -0.024 0.000 1.304 170 P CA -0.291 62.795 63.100 -0.023 0.000 0.767 170 P CB 0.894 32.578 31.700 -0.026 0.000 1.247 171 L N -0.958 120.239 121.223 -0.043 0.000 2.042 171 L HA -0.081 4.259 4.340 -0.001 0.000 0.210 171 L C 1.819 178.686 176.870 -0.006 0.000 1.076 171 L CA 1.817 56.634 54.840 -0.038 0.000 0.749 171 L CB -1.383 40.627 42.059 -0.083 0.000 0.893 171 L HN 0.751 nan 8.230 nan 0.000 0.432 172 G N 0.187 108.992 108.800 0.009 0.000 2.160 172 G HA2 -0.286 3.674 3.960 -0.001 0.000 0.251 172 G HA3 -0.286 3.674 3.960 -0.001 0.000 0.251 172 G C 0.537 175.451 174.900 0.024 0.000 1.008 172 G CA 0.614 45.721 45.100 0.011 0.000 0.724 172 G HN 0.605 nan 8.290 nan 0.000 0.514 173 D N -0.459 119.975 120.400 0.056 0.000 2.249 173 D HA 0.025 4.664 4.640 -0.001 0.000 0.205 173 D C 1.500 177.843 176.300 0.073 0.000 0.962 173 D CA 0.015 54.059 54.000 0.074 0.000 0.860 173 D CB -0.026 40.852 40.800 0.129 0.000 0.955 173 D HN 0.511 nan 8.370 nan 0.000 0.505 174 L N 1.241 122.513 121.223 0.082 0.000 2.456 174 L HA 0.094 4.433 4.340 -0.001 0.000 0.272 174 L C 0.815 177.703 176.870 0.030 0.000 1.189 174 L CA -0.087 54.791 54.840 0.062 0.000 0.846 174 L CB 0.593 42.697 42.059 0.075 0.000 1.111 174 L HN -0.074 nan 8.230 nan 0.000 0.475 175 Q N 0.587 120.408 119.800 0.035 0.000 2.252 175 Q HA 0.229 4.569 4.340 -0.001 0.000 0.256 175 Q C 1.026 177.054 176.000 0.046 0.000 1.020 175 Q CA -0.553 55.264 55.803 0.024 0.000 0.913 175 Q CB 1.153 29.909 28.738 0.030 0.000 1.286 175 Q HN 0.587 nan 8.270 nan 0.000 0.480 176 T N -0.380 114.198 114.554 0.041 0.000 2.714 176 T HA -0.080 4.269 4.350 -0.001 0.000 0.268 176 T C 0.463 175.283 174.700 0.200 0.000 1.036 176 T CA 1.122 63.284 62.100 0.103 0.000 1.148 176 T CB 0.102 69.037 68.868 0.111 0.000 0.856 176 T HN 0.286 nan 8.240 nan 0.000 0.462 177 V N 0.722 120.742 119.914 0.177 0.000 2.612 177 V HA 0.433 4.553 4.120 -0.001 0.000 0.301 177 V C -0.654 175.520 176.094 0.134 0.000 1.059 177 V CA -0.843 61.587 62.300 0.218 0.000 0.886 177 V CB 2.287 34.227 31.823 0.195 0.000 1.007 177 V HN 0.087 nan 8.190 nan 0.000 0.426 178 T N 4.370 119.006 114.554 0.136 0.000 2.879 178 T HA 0.472 4.821 4.350 -0.001 0.000 0.290 178 T C -0.674 174.074 174.700 0.079 0.000 0.993 178 T CA -0.646 61.503 62.100 0.082 0.000 0.975 178 T CB 1.179 70.083 68.868 0.061 0.000 0.981 178 T HN 0.565 nan 8.240 nan 0.000 0.439 179 N N 3.356 122.080 118.700 0.041 0.000 2.392 179 N HA 0.564 5.303 4.740 -0.001 0.000 0.283 179 N C -1.181 174.300 175.510 -0.050 0.000 1.003 179 N CA -0.459 52.609 53.050 0.031 0.000 0.892 179 N CB 2.113 40.622 38.487 0.037 0.000 1.193 179 N HN 0.437 nan 8.380 nan 0.000 0.487 180 L N 1.410 122.579 121.223 -0.091 0.000 2.385 180 L HA 0.463 4.802 4.340 -0.001 0.000 0.273 180 L C 0.030 176.719 176.870 -0.302 0.000 0.990 180 L CA -0.758 53.898 54.840 -0.306 0.000 0.821 180 L CB 2.073 43.837 42.059 -0.492 0.000 1.279 180 L HN 0.298 nan 8.230 nan 0.000 0.412 181 K N 2.699 122.889 120.400 -0.350 0.000 2.464 181 K HA 0.431 4.751 4.320 -0.001 0.000 0.252 181 K C -1.237 175.209 176.600 -0.257 0.000 1.000 181 K CA -0.260 55.913 56.287 -0.190 0.000 0.951 181 K CB 0.353 32.794 32.500 -0.097 0.000 1.183 181 K HN 0.293 nan 8.250 nan 0.000 0.445 182 F N 4.566 124.509 119.950 -0.012 0.000 2.605 182 F HA 0.262 4.789 4.527 -0.001 0.000 0.352 182 F C 1.506 177.302 175.800 -0.006 0.000 1.236 182 F CA 0.717 58.710 58.000 -0.011 0.000 1.267 182 F CB 0.307 39.295 39.000 -0.019 0.000 1.632 182 F HN 0.946 nan 8.300 nan 0.000 0.639 183 G N 2.692 111.548 108.800 0.093 0.000 2.687 183 G HA2 -0.457 3.502 3.960 -0.001 0.000 0.303 183 G HA3 -0.457 3.502 3.960 -0.001 0.000 0.303 183 G C 1.143 176.074 174.900 0.051 0.000 1.209 183 G CA 0.589 45.728 45.100 0.066 0.000 0.968 183 G HN 0.579 nan 8.290 nan 0.000 0.549 184 N N 0.334 119.072 118.700 0.063 0.000 2.254 184 N HA 0.404 5.144 4.740 -0.001 0.000 0.190 184 N C 0.859 176.408 175.510 0.065 0.000 1.107 184 N CA 0.973 54.051 53.050 0.047 0.000 0.869 184 N CB 0.301 38.811 38.487 0.039 0.000 0.983 184 N HN 0.628 nan 8.380 nan 0.000 0.487 185 M N 1.423 121.088 119.600 0.110 0.000 2.088 185 M HA 0.313 4.793 4.480 -0.001 0.000 0.346 185 M C -1.009 175.385 176.300 0.157 0.000 1.111 185 M CA -0.332 55.055 55.300 0.146 0.000 1.017 185 M CB 0.884 33.576 32.600 0.154 0.000 1.568 185 M HN -0.128 nan 8.290 nan 0.000 0.445 186 K N 3.863 124.327 120.400 0.107 0.000 2.258 186 K HA 0.593 4.912 4.320 -0.001 0.000 0.284 186 K C -1.277 175.387 176.600 0.107 0.000 1.051 186 K CA -0.537 55.798 56.287 0.081 0.000 0.923 186 K CB 1.085 33.608 32.500 0.039 0.000 1.046 186 K HN 0.517 nan 8.250 nan 0.000 0.474 187 V N 2.909 122.904 119.914 0.135 0.000 2.577 187 V HA 0.240 4.360 4.120 -0.001 0.000 0.303 187 V C -0.530 175.657 176.094 0.155 0.000 1.042 187 V CA -0.841 61.555 62.300 0.159 0.000 0.872 187 V CB 1.607 33.599 31.823 0.282 0.000 0.998 187 V HN 0.785 nan 8.190 nan 0.000 0.423 188 E N 3.055 123.375 120.200 0.200 0.000 2.195 188 E HA 0.719 5.069 4.350 -0.001 0.000 0.271 188 E C -0.602 176.156 176.600 0.263 0.000 0.923 188 E CA -0.482 56.065 56.400 0.245 0.000 0.790 188 E CB 2.038 31.954 29.700 0.359 0.000 1.155 188 E HN 0.808 nan 8.360 nan 0.000 0.402 189 T N 1.210 115.909 114.554 0.242 0.000 2.856 189 T HA 0.606 4.955 4.350 -0.001 0.000 0.283 189 T C -0.969 173.945 174.700 0.357 0.000 1.008 189 T CA -0.758 61.494 62.100 0.254 0.000 0.997 189 T CB 0.891 69.862 68.868 0.173 0.000 0.992 189 T HN 0.363 nan 8.240 nan 0.000 0.454 190 F N 3.530 123.581 119.950 0.169 0.000 2.557 190 F HA 0.547 5.074 4.527 -0.001 0.000 0.316 190 F C -1.847 174.041 175.800 0.146 0.000 1.141 190 F CA -2.100 55.990 58.000 0.151 0.000 0.922 190 F CB 1.668 40.769 39.000 0.169 0.000 1.194 190 F HN 0.797 nan 8.300 nan 0.000 0.443 191 Y N 9.633 129.632 120.300 -0.501 0.000 2.477 191 Y HA 0.441 4.991 4.550 -0.001 0.000 0.349 191 Y C -1.860 173.365 175.900 -1.125 0.000 0.977 191 Y CA -2.763 54.996 58.100 -0.568 0.000 1.214 191 Y CB 0.995 39.277 38.460 -0.296 0.000 1.124 191 Y HN 0.467 nan 8.280 nan 0.000 0.521 192 P HA 0.229 nan 4.420 nan 0.000 0.235 192 P C 0.182 176.924 177.300 -0.931 0.000 1.177 192 P CA 1.327 63.742 63.100 -1.142 0.000 0.785 192 P CB 0.767 32.132 31.700 -0.557 0.000 0.885 193 G N -0.031 107.907 108.800 -1.436 0.000 2.354 193 G HA2 -0.060 3.900 3.960 -0.001 0.000 0.582 193 G HA3 -0.060 3.900 3.960 -0.001 0.000 0.582 193 G C -1.508 173.016 174.900 -0.626 0.000 1.316 193 G CA -1.006 43.489 45.100 -1.009 0.000 0.995 193 G HN 0.053 nan 8.290 nan 0.000 0.573 194 K N 0.110 120.306 120.400 -0.340 0.000 2.382 194 K HA 0.525 4.844 4.320 -0.001 0.000 0.275 194 K C 0.992 177.437 176.600 -0.258 0.000 1.009 194 K CA 0.621 56.718 56.287 -0.318 0.000 0.970 194 K CB 1.313 33.477 32.500 -0.560 0.000 0.934 194 K HN 1.050 nan 8.250 nan 0.000 0.479 195 G N 0.425 109.027 108.800 -0.330 0.000 3.504 195 G HA2 -0.125 3.835 3.960 -0.001 0.000 0.162 195 G HA3 -0.125 3.835 3.960 -0.001 0.000 0.162 195 G C 0.566 174.923 174.900 -0.905 0.000 1.311 195 G CA -0.134 44.566 45.100 -0.667 0.000 1.322 195 G HN 0.721 nan 8.290 nan 0.000 0.738 196 H N 1.280 119.485 119.070 -1.442 0.000 2.387 196 H HA 0.102 4.658 4.556 -0.001 0.000 0.299 196 H C 1.237 176.301 175.328 -0.439 0.000 1.099 196 H CA 2.602 58.007 56.048 -1.071 0.000 1.315 196 H CB -0.084 29.213 29.762 -0.775 0.000 1.380 196 H HN 0.597 nan 8.280 nan 0.000 0.513 197 T N -3.339 110.946 114.554 -0.448 0.000 2.754 197 T HA 0.167 4.516 4.350 -0.001 0.000 0.296 197 T C 0.814 175.458 174.700 -0.093 0.000 1.205 197 T CA -0.330 61.616 62.100 -0.256 0.000 1.009 197 T CB 1.473 70.114 68.868 -0.378 0.000 1.368 197 T HN 0.426 nan 8.240 nan 0.000 0.509 198 E N 0.204 120.401 120.200 -0.004 0.000 2.371 198 E HA -0.042 4.308 4.350 -0.001 0.000 0.194 198 E C 0.708 177.257 176.600 -0.085 0.000 1.012 198 E CA 0.957 57.243 56.400 -0.190 0.000 0.860 198 E CB -0.094 29.493 29.700 -0.189 0.000 0.811 198 E HN 0.715 nan 8.360 nan 0.000 0.502 199 D N 1.224 121.587 120.400 -0.060 0.000 2.433 199 D HA -0.086 4.553 4.640 -0.001 0.000 0.211 199 D C -0.135 176.181 176.300 0.027 0.000 1.114 199 D CA -0.457 53.513 54.000 -0.049 0.000 0.837 199 D CB -0.777 39.982 40.800 -0.068 0.000 0.984 199 D HN 0.321 nan 8.370 nan 0.000 0.505 200 N N 1.620 120.308 118.700 -0.019 0.000 2.412 200 N HA 0.086 4.825 4.740 -0.001 0.000 0.254 200 N C 0.408 175.943 175.510 0.043 0.000 1.232 200 N CA -0.076 52.943 53.050 -0.052 0.000 0.880 200 N CB 0.839 39.181 38.487 -0.243 0.000 1.076 200 N HN 0.289 nan 8.380 nan 0.000 0.458 201 I N -2.035 118.568 120.570 0.055 0.000 2.892 201 I HA 0.650 4.819 4.170 -0.001 0.000 0.306 201 I C -0.332 175.827 176.117 0.070 0.000 1.078 201 I CA -1.418 59.924 61.300 0.070 0.000 1.032 201 I CB 1.959 40.026 38.000 0.112 0.000 1.229 201 I HN 0.416 nan 8.210 nan 0.000 0.435 202 V N 2.056 122.037 119.914 0.112 0.000 2.881 202 V HA 0.796 4.915 4.120 -0.001 0.000 0.316 202 V C -0.435 175.781 176.094 0.205 0.000 1.070 202 V CA -0.653 61.740 62.300 0.155 0.000 0.976 202 V CB 1.635 33.583 31.823 0.210 0.000 1.038 202 V HN 0.647 nan 8.190 nan 0.000 0.446 203 V N 3.198 123.212 119.914 0.167 0.000 2.628 203 V HA 0.567 4.687 4.120 -0.001 0.000 0.306 203 V C -0.757 175.455 176.094 0.196 0.000 1.045 203 V CA -0.377 62.026 62.300 0.171 0.000 0.905 203 V CB 1.825 33.706 31.823 0.097 0.000 0.997 203 V HN 1.084 nan 8.190 nan 0.000 0.436 204 W N 5.967 127.233 121.300 -0.057 0.000 2.998 204 W HA 0.729 5.389 4.660 -0.001 0.000 0.335 204 W C -2.202 174.276 176.519 -0.069 0.000 1.110 204 W CA -0.659 56.575 57.345 -0.184 0.000 1.230 204 W CB 1.783 30.960 29.460 -0.471 0.000 1.405 204 W HN 0.473 nan 8.180 nan 0.000 0.493 210 Q N -0.284 119.390 119.800 -0.209 0.000 2.378 210 Q HA 0.094 4.434 4.340 -0.001 0.000 0.205 210 Q C 0.012 175.714 176.000 -0.496 0.000 0.954 210 Q CA 0.945 56.551 55.803 -0.329 0.000 0.901 210 Q CB 0.012 28.504 28.738 -0.410 0.000 0.981 210 Q HN 0.478 nan 8.270 nan 0.000 0.483 216 I N 1.731 121.886 120.570 -0.691 0.000 2.354 216 I HA 0.374 4.544 4.170 -0.001 0.000 0.292 216 I C -0.750 175.229 176.117 -0.229 0.000 0.989 216 I CA -0.774 60.333 61.300 -0.322 0.000 1.188 216 I CB 1.614 39.455 38.000 -0.265 0.000 1.342 216 I HN 0.007 nan 8.210 nan 0.000 0.457 217 L N 8.141 129.396 121.223 0.053 0.000 2.313 217 L HA 0.466 4.805 4.340 -0.001 0.000 0.283 217 L C -0.656 176.259 176.870 0.076 0.000 1.013 217 L CA -0.344 54.602 54.840 0.178 0.000 0.816 217 L CB 1.695 43.912 42.059 0.263 0.000 1.236 217 L HN 0.301 nan 8.230 nan 0.000 0.419 218 V N 6.225 126.177 119.914 0.063 0.000 2.247 218 V HA 0.291 4.411 4.120 -0.001 0.000 0.262 218 V C 1.355 177.483 176.094 0.058 0.000 1.096 218 V CA 0.244 62.561 62.300 0.028 0.000 0.895 218 V CB 0.317 32.140 31.823 0.000 0.000 1.141 218 V HN 0.995 nan 8.190 nan 0.000 0.478 219 G N 2.841 111.681 108.800 0.066 0.000 2.509 219 G HA2 0.300 4.259 3.960 -0.001 0.000 0.218 219 G HA3 0.300 4.259 3.960 -0.001 0.000 0.218 219 G C 0.963 175.890 174.900 0.045 0.000 1.124 219 G CA 0.584 45.733 45.100 0.081 0.000 0.776 219 G HN 1.183 nan 8.290 nan 0.000 0.547 223 V N 1.572 121.620 119.914 0.223 0.000 2.588 223 V HA 0.602 4.721 4.120 -0.001 0.000 0.304 223 V C -0.393 175.808 176.094 0.179 0.000 1.042 223 V CA -0.805 61.618 62.300 0.205 0.000 0.877 223 V CB 1.868 33.779 31.823 0.146 0.000 0.996 223 V HN -0.066 nan 8.190 nan 0.000 0.425 224 K N 1.921 122.422 120.400 0.168 0.000 2.123 224 K HA 0.584 4.904 4.320 -0.001 0.000 0.248 224 K C 0.384 177.101 176.600 0.194 0.000 0.969 224 K CA -0.388 56.002 56.287 0.172 0.000 0.882 224 K CB 1.879 34.454 32.500 0.125 0.000 1.080 224 K HN 0.862 nan 8.250 nan 0.000 0.441 225 S N -0.567 115.235 115.700 0.171 0.000 2.596 225 S HA -0.027 4.443 4.470 -0.001 0.000 0.260 225 S C 1.375 176.033 174.600 0.097 0.000 1.336 225 S CA 0.061 58.333 58.200 0.120 0.000 0.993 225 S CB 0.670 63.925 63.200 0.092 0.000 0.923 225 S HN 0.618 nan 8.310 nan 0.000 0.567 226 T N 0.503 115.033 114.554 -0.041 0.000 2.833 226 T HA -0.080 4.269 4.350 -0.001 0.000 0.269 226 T C 1.636 176.120 174.700 -0.359 0.000 1.054 226 T CA 1.772 63.703 62.100 -0.282 0.000 1.135 226 T CB -0.804 67.959 68.868 -0.176 0.000 0.869 226 T HN 0.615 nan 8.240 nan 0.000 0.466 227 S N 0.791 116.423 115.700 -0.114 0.000 2.558 227 S HA 0.507 4.976 4.470 -0.001 0.000 0.217 227 S C 0.817 175.443 174.600 0.044 0.000 0.975 227 S CA 0.069 58.239 58.200 -0.050 0.000 0.912 227 S CB -0.043 63.147 63.200 -0.015 0.000 0.776 227 S HN 0.694 nan 8.310 nan 0.000 0.526 228 A N 1.791 124.684 122.820 0.121 0.000 2.520 228 A HA 0.242 4.562 4.320 -0.001 0.000 0.245 228 A C 0.875 178.594 177.584 0.225 0.000 1.072 228 A CA 0.195 52.335 52.037 0.171 0.000 0.761 228 A CB 0.232 19.340 19.000 0.181 0.000 1.004 228 A HN 0.371 nan 8.150 nan 0.000 0.499 229 K N 0.598 121.062 120.400 0.107 0.000 2.402 229 K HA 0.097 4.417 4.320 -0.001 0.000 0.203 229 K C -0.520 176.087 176.600 0.012 0.000 1.077 229 K CA 0.015 56.340 56.287 0.065 0.000 1.051 229 K CB 0.543 33.073 32.500 0.049 0.000 0.907 229 K HN 0.813 nan 8.250 nan 0.000 0.554 230 D N 0.133 120.545 120.400 0.019 0.000 2.342 230 D HA 0.215 4.854 4.640 -0.001 0.000 0.243 230 D C 0.509 176.812 176.300 0.004 0.000 1.019 230 D CA -0.510 53.494 54.000 0.006 0.000 0.864 230 D CB 1.667 42.480 40.800 0.021 0.000 1.315 230 D HN -0.155 nan 8.370 nan 0.000 0.468 231 L N 2.024 123.247 121.223 -0.000 0.000 2.529 231 L HA 0.345 4.685 4.340 -0.001 0.000 0.223 231 L C 1.412 178.397 176.870 0.192 0.000 1.113 231 L CA 0.550 55.407 54.840 0.028 0.000 0.861 231 L CB -0.610 41.408 42.059 -0.068 0.000 1.012 231 L HN 0.773 nan 8.230 nan 0.000 0.461 232 G N 0.591 109.477 108.800 0.144 0.000 2.615 232 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.218 232 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.218 232 G C -0.274 174.755 174.900 0.216 0.000 1.339 232 G CA -0.380 44.825 45.100 0.175 0.000 0.884 232 G HN 0.228 nan 8.290 nan 0.000 0.559 233 N N 0.357 119.206 118.700 0.248 0.000 2.452 233 N HA 0.222 4.962 4.740 -0.001 0.000 0.266 233 N C 1.304 176.942 175.510 0.214 0.000 1.209 233 N CA 0.765 53.934 53.050 0.197 0.000 0.929 233 N CB 1.075 39.661 38.487 0.166 0.000 1.063 233 N HN 1.508 nan 8.380 nan 0.000 0.472 234 V N 1.487 121.491 119.914 0.149 0.000 3.276 234 V HA 0.379 4.498 4.120 -0.001 0.000 0.319 234 V C 1.666 177.784 176.094 0.041 0.000 1.427 234 V CA 0.318 62.698 62.300 0.133 0.000 1.102 234 V CB -0.287 31.640 31.823 0.173 0.000 1.020 234 V HN 0.559 nan 8.190 nan 0.000 0.456 235 A N 0.830 123.670 122.820 0.033 0.000 1.933 235 A HA -0.117 4.202 4.320 -0.001 0.000 0.218 235 A C 1.652 179.214 177.584 -0.037 0.000 1.175 235 A CA 2.080 54.117 52.037 0.001 0.000 0.628 235 A CB -0.364 18.647 19.000 0.019 0.000 0.814 235 A HN 0.586 nan 8.150 nan 0.000 0.444 236 D N -0.576 119.814 120.400 -0.017 0.000 2.368 236 D HA 0.413 5.052 4.640 -0.001 0.000 0.218 236 D C 0.481 176.702 176.300 -0.131 0.000 1.112 236 D CA 0.588 54.562 54.000 -0.044 0.000 0.834 236 D CB 0.263 41.109 40.800 0.078 0.000 0.953 236 D HN 0.420 nan 8.370 nan 0.000 0.505 237 A N 0.196 122.924 122.820 -0.152 0.000 2.269 237 A HA 0.524 4.843 4.320 -0.001 0.000 0.319 237 A C -1.006 176.441 177.584 -0.228 0.000 1.110 237 A CA -0.413 51.562 52.037 -0.104 0.000 0.847 237 A CB 0.610 19.635 19.000 0.042 0.000 1.161 237 A HN 0.064 nan 8.150 nan 0.000 0.497 238 Y N 1.338 121.638 120.300 0.001 0.000 2.837 238 Y HA 0.291 4.841 4.550 -0.001 0.000 0.356 238 Y C 1.124 177.124 175.900 0.166 0.000 1.035 238 Y CA -0.583 57.547 58.100 0.049 0.000 1.165 238 Y CB 0.776 39.234 38.460 -0.003 0.000 1.147 238 Y HN 0.305 nan 8.280 nan 0.000 0.628 239 V N 0.744 120.827 119.914 0.283 0.000 2.380 239 V HA -0.360 3.759 4.120 -0.001 0.000 0.251 239 V C 2.053 178.296 176.094 0.249 0.000 1.063 239 V CA 2.471 64.969 62.300 0.330 0.000 1.055 239 V CB -0.264 31.666 31.823 0.180 0.000 0.657 239 V HN 0.661 nan 8.190 nan 0.000 0.455 240 N N -0.217 118.595 118.700 0.187 0.000 2.354 240 N HA -0.115 4.625 4.740 -0.001 0.000 0.179 240 N C 1.740 177.339 175.510 0.149 0.000 1.021 240 N CA 1.063 54.195 53.050 0.137 0.000 0.887 240 N CB 0.030 38.577 38.487 0.101 0.000 0.974 240 N HN 0.551 nan 8.380 nan 0.000 0.437 241 E N -1.395 118.919 120.200 0.191 0.000 2.340 241 E HA -0.042 4.308 4.350 -0.001 0.000 0.194 241 E C 0.988 177.693 176.600 0.175 0.000 0.996 241 E CA -0.136 56.344 56.400 0.134 0.000 0.869 241 E CB -0.058 29.689 29.700 0.079 0.000 0.835 241 E HN 0.372 nan 8.360 nan 0.000 0.493 242 W N 1.650 122.968 121.300 0.031 0.000 2.302 242 W HA -0.260 4.400 4.660 -0.001 0.000 0.320 242 W C 2.014 178.528 176.519 -0.007 0.000 1.241 242 W CA 1.890 59.244 57.345 0.015 0.000 1.264 242 W CB -0.787 28.697 29.460 0.039 0.000 1.154 242 W HN 0.018 nan 8.180 nan 0.000 0.483 243 S N -0.269 115.587 115.700 0.261 0.000 2.370 243 S HA -0.206 4.264 4.470 -0.001 0.000 0.226 243 S C 1.747 176.406 174.600 0.099 0.000 1.033 243 S CA 2.264 60.533 58.200 0.115 0.000 1.011 243 S CB -0.776 62.446 63.200 0.038 0.000 0.852 243 S HN 0.283 nan 8.310 nan 0.000 0.457 244 T N 1.866 116.469 114.554 0.081 0.000 2.821 244 T HA -0.036 4.313 4.350 -0.001 0.000 0.267 244 T C 2.142 176.854 174.700 0.019 0.000 1.046 244 T CA 1.343 63.465 62.100 0.037 0.000 1.139 244 T CB -0.320 68.559 68.868 0.017 0.000 0.871 244 T HN 0.345 nan 8.240 nan 0.000 0.454 245 S N 1.104 116.816 115.700 0.020 0.000 2.368 245 S HA 0.030 4.500 4.470 -0.001 0.000 0.225 245 S C 2.022 176.635 174.600 0.022 0.000 1.030 245 S CA 0.825 58.994 58.200 -0.052 0.000 0.999 245 S CB -0.350 62.777 63.200 -0.121 0.000 0.844 245 S HN 0.425 nan 8.310 nan 0.000 0.459 246 I N 1.505 122.145 120.570 0.116 0.000 2.252 246 I HA -0.134 4.036 4.170 -0.001 0.000 0.245 246 I C 2.532 178.697 176.117 0.080 0.000 1.102 246 I CA 0.998 62.376 61.300 0.129 0.000 1.385 246 I CB -0.303 37.797 38.000 0.165 0.000 1.064 246 I HN 0.195 nan 8.210 nan 0.000 0.414 247 E N 0.888 121.121 120.200 0.055 0.000 2.118 247 E HA -0.201 4.149 4.350 -0.001 0.000 0.195 247 E C 1.830 178.441 176.600 0.017 0.000 0.992 247 E CA 1.014 57.431 56.400 0.028 0.000 0.804 247 E CB -0.420 29.290 29.700 0.016 0.000 0.741 247 E HN 0.493 nan 8.360 nan 0.000 0.458 248 N N 0.342 119.059 118.700 0.028 0.000 2.120 248 N HA -0.116 4.624 4.740 -0.001 0.000 0.188 248 N C 2.030 177.583 175.510 0.071 0.000 1.024 248 N CA 0.834 53.914 53.050 0.050 0.000 0.852 248 N CB -0.357 38.168 38.487 0.063 0.000 1.003 248 N HN 0.019 nan 8.380 nan 0.000 0.424 249 V N 1.739 121.729 119.914 0.127 0.000 2.343 249 V HA -0.154 3.965 4.120 -0.001 0.000 0.247 249 V C 2.421 178.519 176.094 0.006 0.000 1.051 249 V CA 1.107 63.492 62.300 0.142 0.000 1.036 249 V CB -0.528 31.435 31.823 0.233 0.000 0.654 249 V HN 0.224 nan 8.190 nan 0.000 0.451 250 L N -0.481 120.757 121.223 0.025 0.000 2.079 250 L HA -0.225 4.114 4.340 -0.001 0.000 0.210 250 L C 2.567 179.394 176.870 -0.070 0.000 1.081 250 L CA 1.769 56.610 54.840 0.001 0.000 0.752 250 L CB -0.556 41.514 42.059 0.018 0.000 0.896 250 L HN 0.306 nan 8.230 nan 0.000 0.433 251 K N -0.627 119.711 120.400 -0.103 0.000 2.155 251 K HA -0.135 4.184 4.320 -0.001 0.000 0.203 251 K C 2.250 178.690 176.600 -0.266 0.000 1.052 251 K CA 0.746 56.948 56.287 -0.141 0.000 0.948 251 K CB -0.063 32.371 32.500 -0.110 0.000 0.728 251 K HN 0.170 nan 8.250 nan 0.000 0.448 252 R N 0.231 120.459 120.500 -0.453 0.000 2.093 252 R HA -0.049 4.290 4.340 -0.001 0.000 0.224 252 R C -0.144 175.601 176.300 -0.925 0.000 1.101 252 R CA 0.997 56.602 56.100 -0.825 0.000 0.979 252 R CB 0.287 29.756 30.300 -1.384 0.000 0.877 252 R HN 0.055 nan 8.270 nan 0.000 0.441 253 Y N 1.195 121.240 120.300 -0.425 0.000 2.575 253 Y HA 0.393 4.942 4.550 -0.001 0.000 0.326 253 Y C -0.455 175.287 175.900 -0.263 0.000 0.979 253 Y CA -0.941 56.834 58.100 -0.542 0.000 1.286 253 Y CB 0.901 38.779 38.460 -0.970 0.000 1.093 253 Y HN -0.159 nan 8.280 nan 0.000 0.501 254 R N 2.319 122.801 120.500 -0.029 0.000 2.500 254 R HA 0.361 4.700 4.340 -0.001 0.000 0.275 254 R C -0.400 175.964 176.300 0.107 0.000 1.051 254 R CA -0.936 55.179 56.100 0.026 0.000 1.088 254 R CB 0.532 30.837 30.300 0.007 0.000 1.063 254 R HN 0.634 nan 8.270 nan 0.000 0.511 255 N N 1.346 120.112 118.700 0.111 0.000 2.422 255 N HA -0.181 4.559 4.740 -0.001 0.000 0.289 255 N C -1.175 174.487 175.510 0.254 0.000 1.385 255 N CA 0.788 53.927 53.050 0.148 0.000 0.639 255 N CB -0.578 37.992 38.487 0.138 0.000 0.914 255 N HN 0.547 nan 8.380 nan 0.000 0.516 256 I N 1.853 122.555 120.570 0.221 0.000 2.389 256 I HA 0.197 4.367 4.170 -0.001 0.000 0.288 256 I C 1.233 177.450 176.117 0.165 0.000 0.999 256 I CA -0.768 60.706 61.300 0.290 0.000 1.129 256 I CB 1.480 39.633 38.000 0.256 0.000 1.288 256 I HN 0.205 nan 8.210 nan 0.000 0.444 257 N N 4.207 122.980 118.700 0.122 0.000 2.148 257 N HA 0.111 4.851 4.740 -0.001 0.000 0.186 257 N C 0.300 175.835 175.510 0.041 0.000 1.031 257 N CA 0.698 53.782 53.050 0.057 0.000 0.848 257 N CB 0.259 38.759 38.487 0.022 0.000 1.005 257 N HN 0.668 nan 8.380 nan 0.000 0.427 258 A N -0.037 122.801 122.820 0.029 0.000 2.498 258 A HA 0.688 5.008 4.320 -0.001 0.000 0.298 258 A C -1.223 176.383 177.584 0.037 0.000 1.075 258 A CA -0.486 51.560 52.037 0.015 0.000 0.714 258 A CB 1.843 20.826 19.000 -0.029 0.000 1.299 258 A HN -0.115 nan 8.150 nan 0.000 0.407 259 V N 1.579 121.516 119.914 0.038 0.000 2.525 259 V HA 0.419 4.539 4.120 -0.001 0.000 0.299 259 V C -0.618 175.491 176.094 0.026 0.000 1.034 259 V CA -0.561 61.772 62.300 0.054 0.000 0.863 259 V CB 1.670 33.541 31.823 0.080 0.000 0.999 259 V HN 0.681 nan 8.190 nan 0.000 0.423 260 V N 7.925 127.846 119.914 0.012 0.000 2.348 260 V HA 0.373 4.493 4.120 -0.001 0.000 0.270 260 V C -1.857 174.237 176.094 0.000 0.000 1.037 260 V CA -1.479 60.814 62.300 -0.012 0.000 0.872 260 V CB 1.477 33.271 31.823 -0.048 0.000 1.002 260 V HN 0.710 nan 8.190 nan 0.000 0.464 261 P HA 0.199 nan 4.420 nan 0.000 0.276 261 P C 0.981 178.264 177.300 -0.027 0.000 1.261 261 P CA -0.164 62.955 63.100 0.031 0.000 0.800 261 P CB 1.409 33.151 31.700 0.070 0.000 1.066 262 G N -0.041 108.739 108.800 -0.035 0.000 2.422 262 G HA2 -0.093 3.866 3.960 -0.001 0.000 0.218 262 G HA3 -0.093 3.866 3.960 -0.001 0.000 0.218 262 G C 0.460 175.066 174.900 -0.491 0.000 1.146 262 G CA 0.696 45.658 45.100 -0.230 0.000 0.769 262 G HN 0.645 nan 8.290 nan 0.000 0.547 263 H N -0.990 118.108 119.070 0.046 0.000 2.771 263 H HA 0.516 5.072 4.556 -0.001 0.000 0.361 263 H C 0.394 175.760 175.328 0.064 0.000 1.108 263 H CA -0.224 55.868 56.048 0.074 0.000 1.201 263 H CB 1.710 31.540 29.762 0.112 0.000 1.681 263 H HN 0.541 nan 8.280 nan 0.000 0.534 264 G N 2.074 110.964 108.800 0.150 0.000 2.479 264 G HA2 -0.152 3.807 3.960 -0.001 0.000 0.686 264 G HA3 -0.152 3.807 3.960 -0.001 0.000 0.686 264 G C -0.549 174.384 174.900 0.055 0.000 1.295 264 G CA -0.955 44.206 45.100 0.101 0.000 0.922 264 G HN 0.466 nan 8.290 nan 0.000 0.582 278 G N 2.074 110.879 108.800 0.009 0.000 3.247 278 G HA2 0.843 4.803 3.960 -0.001 0.000 0.226 278 G HA3 0.843 4.803 3.960 -0.001 0.000 0.226 278 G C -1.310 173.603 174.900 0.022 0.000 1.220 278 G CA 0.321 45.428 45.100 0.012 0.000 0.875 278 G HN 0.834 nan 8.290 nan 0.000 0.606 279 D N -1.576 118.842 120.400 0.030 0.000 2.723 279 D HA 0.258 4.897 4.640 -0.001 0.000 0.247 279 D C 1.245 177.582 176.300 0.062 0.000 1.134 279 D CA -0.709 53.318 54.000 0.044 0.000 1.099 279 D CB 0.850 41.672 40.800 0.036 0.000 1.287 279 D HN 0.412 nan 8.370 nan 0.000 0.634 280 K N -0.660 119.783 120.400 0.071 0.000 2.286 280 K HA -0.107 4.212 4.320 -0.001 0.000 0.203 280 K C 1.803 178.447 176.600 0.073 0.000 1.045 280 K CA 1.487 57.822 56.287 0.080 0.000 0.935 280 K CB -0.832 31.714 32.500 0.076 0.000 0.737 280 K HN 0.525 nan 8.250 nan 0.000 0.460 281 G N 1.210 110.046 108.800 0.060 0.000 2.470 281 G HA2 -0.199 3.761 3.960 -0.001 0.000 0.220 281 G HA3 -0.199 3.761 3.960 -0.001 0.000 0.220 281 G C 1.383 176.338 174.900 0.093 0.000 1.121 281 G CA 0.454 45.591 45.100 0.061 0.000 0.766 281 G HN 0.225 nan 8.290 nan 0.000 0.553 282 L N -0.300 120.978 121.223 0.093 0.000 2.141 282 L HA 0.007 4.347 4.340 -0.001 0.000 0.209 282 L C 2.831 179.785 176.870 0.140 0.000 1.094 282 L CA 0.532 55.450 54.840 0.130 0.000 0.763 282 L CB -0.391 41.731 42.059 0.106 0.000 0.908 282 L HN 0.224 nan 8.230 nan 0.000 0.437 283 L N -0.530 120.760 121.223 0.112 0.000 2.056 283 L HA -0.193 4.147 4.340 -0.001 0.000 0.207 283 L C 2.491 179.404 176.870 0.073 0.000 1.078 283 L CA 1.061 55.961 54.840 0.100 0.000 0.749 283 L CB -0.375 41.743 42.059 0.100 0.000 0.901 283 L HN 0.245 nan 8.230 nan 0.000 0.433 284 L N -1.117 120.152 121.223 0.076 0.000 2.093 284 L HA -0.212 4.128 4.340 -0.001 0.000 0.208 284 L C 2.682 179.588 176.870 0.060 0.000 1.085 284 L CA 0.995 55.869 54.840 0.056 0.000 0.755 284 L CB -0.738 41.355 42.059 0.057 0.000 0.904 284 L HN 0.299 nan 8.230 nan 0.000 0.435 285 H N 0.212 119.281 119.070 -0.001 0.000 2.353 285 H HA -0.145 4.410 4.556 -0.001 0.000 0.300 285 H C 2.117 177.421 175.328 -0.040 0.000 1.090 285 H CA 2.093 58.133 56.048 -0.014 0.000 1.327 285 H CB -0.143 29.618 29.762 -0.002 0.000 1.383 285 H HN 0.092 nan 8.280 nan 0.000 0.508 286 T N 0.882 115.345 114.554 -0.152 0.000 2.867 286 T HA -0.072 4.278 4.350 -0.001 0.000 0.268 286 T C 2.223 176.748 174.700 -0.291 0.000 1.057 286 T CA 1.204 63.149 62.100 -0.258 0.000 1.136 286 T CB -0.211 68.606 68.868 -0.085 0.000 0.874 286 T HN 0.252 nan 8.240 nan 0.000 0.466 287 L N 0.830 121.952 121.223 -0.168 0.000 2.093 287 L HA -0.087 4.253 4.340 -0.001 0.000 0.208 287 L C 2.374 179.148 176.870 -0.160 0.000 1.085 287 L CA 1.042 55.796 54.840 -0.143 0.000 0.755 287 L CB -0.457 41.567 42.059 -0.058 0.000 0.904 287 L HN 0.164 nan 8.230 nan 0.000 0.435 288 D N 0.004 120.308 120.400 -0.160 0.000 2.178 288 D HA -0.108 4.532 4.640 -0.001 0.000 0.202 288 D C 2.369 178.554 176.300 -0.192 0.000 0.974 288 D CA 1.021 54.938 54.000 -0.139 0.000 0.841 288 D CB 0.078 40.826 40.800 -0.087 0.000 0.953 288 D HN 0.314 nan 8.370 nan 0.000 0.478 289 L N 0.158 121.198 121.223 -0.304 0.000 2.156 289 L HA -0.054 4.286 4.340 -0.001 0.000 0.208 289 L C 2.390 179.101 176.870 -0.265 0.000 1.095 289 L CA 0.468 55.128 54.840 -0.299 0.000 0.770 289 L CB -0.175 41.648 42.059 -0.393 0.000 0.914 289 L HN -0.002 nan 8.230 nan 0.000 0.439 290 L N -0.608 120.430 121.223 -0.309 0.000 2.291 290 L HA -0.072 4.268 4.340 -0.001 0.000 0.214 290 L C 1.386 178.164 176.870 -0.154 0.000 1.120 290 L CA 0.467 55.139 54.840 -0.281 0.000 0.799 290 L CB -0.277 41.567 42.059 -0.358 0.000 0.925 290 L HN 0.156 nan 8.230 nan 0.000 0.446 291 K N 0.000 120.326 120.400 -0.124 0.000 2.780 291 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 291 K CA 0.000 56.242 56.287 -0.075 0.000 0.838 291 K CB 0.000 32.463 32.500 -0.062 0.000 1.064 291 K HN 0.000 nan 8.250 nan 0.000 0.543