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 2gid_1_D DATA FIRST_RESID 28 DATA SEQUENCE SLPKFEIHDV RDDPAEGTXT RVAVDGKLLL ISQYPQLGPR KVDPNDLSPQ DATA SEQUENCE FDADRRISVR LRHVDLAYLV GVCKERVPRH RXETKAYTLD FEKSAQGYHL DATA SEQUENCE HGKVHRVASQ RXEDWSVKFD NHFAVTLEHF LESALDESFG FRQHYA 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 28 S HA 0.000 nan 4.470 nan 0.000 0.327 28 S C 0.000 174.626 174.600 0.044 0.000 1.055 28 S CA 0.000 58.224 58.200 0.039 0.000 1.107 28 S CB 0.000 63.224 63.200 0.041 0.000 0.593 29 L N 1.555 122.809 121.223 0.052 0.000 2.375 29 L HA 0.621 4.960 4.340 -0.000 0.000 0.268 29 L C -2.275 174.652 176.870 0.095 0.000 1.058 29 L CA -2.452 52.426 54.840 0.064 0.000 0.803 29 L CB 0.783 42.882 42.059 0.066 0.000 1.212 29 L HN 0.423 nan 8.230 nan 0.000 0.451 30 P HA 0.163 nan 4.420 nan 0.000 0.268 30 P C -1.312 176.200 177.300 0.354 0.000 1.205 30 P CA -0.012 63.181 63.100 0.155 0.000 0.771 30 P CB 0.533 32.247 31.700 0.023 0.000 0.858 31 K N 1.368 122.038 120.400 0.451 0.000 2.711 31 K HA 0.656 4.976 4.320 -0.000 0.000 0.294 31 K C -1.681 175.136 176.600 0.361 0.000 1.037 31 K CA -0.990 55.523 56.287 0.377 0.000 0.858 31 K CB 1.068 33.620 32.500 0.087 0.000 1.521 31 K HN 0.342 nan 8.250 nan 0.000 0.386 32 F N -1.046 118.865 119.950 -0.066 0.000 2.608 32 F HA 0.670 5.197 4.527 -0.000 0.000 0.309 32 F C -1.317 174.418 175.800 -0.109 0.000 1.103 32 F CA -0.650 57.325 58.000 -0.042 0.000 0.954 32 F CB 2.335 41.339 39.000 0.006 0.000 1.267 32 F HN 0.613 nan 8.300 nan 0.000 0.444 33 E N 3.026 123.185 120.200 -0.068 0.000 2.277 33 E HA 0.660 5.010 4.350 -0.000 0.000 0.266 33 E C -1.285 175.256 176.600 -0.098 0.000 0.901 33 E CA -1.082 55.163 56.400 -0.258 0.000 0.782 33 E CB 3.047 32.518 29.700 -0.382 0.000 1.228 33 E HN 0.710 nan 8.360 nan 0.000 0.424 34 I N 2.318 122.797 120.570 -0.152 0.000 2.623 34 I HA 0.187 4.357 4.170 -0.000 0.000 0.275 34 I C -0.627 175.469 176.117 -0.034 0.000 1.108 34 I CA -0.370 60.891 61.300 -0.065 0.000 1.120 34 I CB 0.621 38.478 38.000 -0.238 0.000 1.249 34 I HN 0.378 nan 8.210 nan 0.000 0.500 35 H N 3.935 122.960 119.070 -0.075 0.000 2.767 35 H HA 0.171 4.727 4.556 -0.000 0.000 0.316 35 H C -0.757 174.593 175.328 0.038 0.000 1.059 35 H CA -0.237 55.768 56.048 -0.073 0.000 1.461 35 H CB 1.202 30.969 29.762 0.010 0.000 1.475 35 H HN 0.391 nan 8.280 nan 0.000 0.531 36 D N 3.948 124.455 120.400 0.178 0.000 2.473 36 D HA 0.182 4.822 4.640 -0.000 0.000 0.253 36 D C -1.136 175.304 176.300 0.233 0.000 1.233 36 D CA -0.605 53.491 54.000 0.160 0.000 0.908 36 D CB 1.042 41.883 40.800 0.069 0.000 1.170 36 D HN 0.288 nan 8.370 nan 0.000 0.558 37 V N 1.724 121.748 119.914 0.184 0.000 2.513 37 V HA 0.783 4.903 4.120 -0.000 0.000 0.299 37 V C -0.087 176.043 176.094 0.060 0.000 1.035 37 V CA -0.831 61.534 62.300 0.109 0.000 0.889 37 V CB 1.704 33.567 31.823 0.066 0.000 0.988 37 V HN 0.369 nan 8.190 nan 0.000 0.440 38 R N 1.753 122.270 120.500 0.027 0.000 2.837 38 R HA 0.455 4.795 4.340 -0.000 0.000 0.271 38 R C -0.274 176.026 176.300 -0.000 0.000 0.993 38 R CA -0.640 55.472 56.100 0.020 0.000 0.931 38 R CB 1.764 32.079 30.300 0.026 0.000 1.206 38 R HN 0.847 nan 8.270 nan 0.000 0.474 39 D N -0.651 119.751 120.400 0.002 0.000 2.403 39 D HA -0.138 4.502 4.640 -0.000 0.000 0.227 39 D C -0.140 176.154 176.300 -0.009 0.000 0.995 39 D CA 0.771 54.768 54.000 -0.006 0.000 0.928 39 D CB 0.092 40.892 40.800 -0.001 0.000 0.887 39 D HN 0.285 nan 8.370 nan 0.000 0.529 40 D N -0.074 120.322 120.400 -0.007 0.000 2.412 40 D HA 0.096 4.736 4.640 -0.000 0.000 0.276 40 D C -1.556 174.738 176.300 -0.010 0.000 1.196 40 D CA -2.519 51.476 54.000 -0.007 0.000 0.905 40 D CB 1.125 41.925 40.800 0.001 0.000 1.081 40 D HN -0.158 nan 8.370 nan 0.000 0.502 41 P HA -0.251 nan 4.420 nan 0.000 0.221 41 P C 0.877 178.169 177.300 -0.014 0.000 1.153 41 P CA 0.946 64.021 63.100 -0.042 0.000 0.858 41 P CB 0.095 31.759 31.700 -0.060 0.000 0.783 42 A N -0.542 122.277 122.820 -0.002 0.000 2.215 42 A HA -0.058 4.262 4.320 -0.000 0.000 0.208 42 A C 1.443 179.044 177.584 0.028 0.000 1.296 42 A CA 0.685 52.730 52.037 0.014 0.000 0.918 42 A CB -0.883 18.124 19.000 0.012 0.000 0.806 42 A HN 0.294 nan 8.150 nan 0.000 0.490 43 E N -1.336 118.883 120.200 0.032 0.000 2.673 43 E HA 0.079 4.429 4.350 -0.000 0.000 0.215 43 E C 0.771 177.411 176.600 0.067 0.000 0.935 43 E CA 0.039 56.464 56.400 0.043 0.000 1.341 43 E CB 0.440 30.157 29.700 0.027 0.000 1.277 43 E HN 0.468 nan 8.360 nan 0.000 0.667 44 G N 2.325 111.173 108.800 0.080 0.000 2.361 44 G HA2 0.322 4.282 3.960 -0.000 0.000 0.260 44 G HA3 0.322 4.282 3.960 -0.000 0.000 0.260 44 G C 0.218 175.286 174.900 0.280 0.000 1.261 44 G CA 0.545 45.742 45.100 0.161 0.000 0.897 44 G HN 0.049 nan 8.290 nan 0.000 0.499 48 R N 1.502 121.751 120.500 -0.418 0.000 2.828 48 R HA 0.905 5.245 4.340 -0.000 0.000 0.264 48 R C -1.566 174.413 176.300 -0.536 0.000 1.022 48 R CA -0.724 55.077 56.100 -0.498 0.000 1.021 48 R CB 1.399 31.433 30.300 -0.444 0.000 1.163 48 R HN 0.392 nan 8.270 nan 0.000 0.494 49 V N 2.192 121.669 119.914 -0.728 0.000 2.722 49 V HA 0.497 4.617 4.120 -0.000 0.000 0.260 49 V C -0.933 174.797 176.094 -0.607 0.000 0.941 49 V CA -0.470 61.409 62.300 -0.702 0.000 0.888 49 V CB 0.951 32.160 31.823 -1.023 0.000 1.059 49 V HN 0.947 nan 8.190 nan 0.000 0.486 50 A N 3.074 125.743 122.820 -0.252 0.000 2.322 50 A HA 0.992 5.312 4.320 -0.000 0.000 0.327 50 A C -0.843 176.824 177.584 0.138 0.000 1.134 50 A CA -0.781 51.267 52.037 0.018 0.000 0.831 50 A CB 2.307 21.313 19.000 0.009 0.000 1.288 50 A HN 1.336 nan 8.150 nan 0.000 0.472 51 V N 0.936 121.006 119.914 0.260 0.000 2.623 51 V HA 0.605 4.725 4.120 -0.000 0.000 0.304 51 V C -1.892 174.257 176.094 0.092 0.000 1.054 51 V CA -0.581 61.822 62.300 0.170 0.000 0.882 51 V CB 1.774 33.722 31.823 0.208 0.000 1.002 51 V HN 0.941 nan 8.190 nan 0.000 0.424 52 D N 4.708 125.142 120.400 0.056 0.000 2.344 52 D HA 0.616 5.256 4.640 -0.000 0.000 0.239 52 D C 0.878 177.191 176.300 0.021 0.000 1.064 52 D CA 1.151 55.172 54.000 0.035 0.000 0.829 52 D CB 1.767 42.584 40.800 0.030 0.000 1.129 52 D HN 1.175 nan 8.370 nan 0.000 0.506 53 G N 5.404 114.208 108.800 0.007 0.000 2.699 53 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.347 53 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.347 53 G C 0.770 175.664 174.900 -0.010 0.000 1.225 53 G CA 0.939 46.032 45.100 -0.012 0.000 0.973 53 G HN 0.617 nan 8.290 nan 0.000 0.551 54 K N 0.117 120.516 120.400 -0.003 0.000 2.387 54 K HA 0.423 4.743 4.320 -0.000 0.000 0.198 54 K C 0.590 177.257 176.600 0.112 0.000 1.022 54 K CA -0.231 56.109 56.287 0.088 0.000 1.128 54 K CB 0.622 33.093 32.500 -0.048 0.000 0.853 54 K HN 0.316 nan 8.250 nan 0.000 0.523 55 L N 2.832 124.088 121.223 0.056 0.000 2.262 55 L HA 0.250 4.590 4.340 -0.000 0.000 0.288 55 L C -0.813 176.082 176.870 0.041 0.000 1.035 55 L CA -0.627 54.242 54.840 0.048 0.000 0.820 55 L CB 0.782 42.862 42.059 0.036 0.000 1.204 55 L HN 0.062 nan 8.230 nan 0.000 0.424 56 L N 6.915 128.155 121.223 0.029 0.000 2.276 56 L HA 0.424 4.764 4.340 -0.000 0.000 0.286 56 L C -1.244 175.613 176.870 -0.022 0.000 1.061 56 L CA -0.201 54.649 54.840 0.017 0.000 0.807 56 L CB 1.436 43.486 42.059 -0.015 0.000 1.177 56 L HN 0.640 nan 8.230 nan 0.000 0.429 57 L N 6.658 127.858 121.223 -0.038 0.000 2.415 57 L HA 0.502 4.842 4.340 -0.000 0.000 0.268 57 L C -0.666 176.120 176.870 -0.140 0.000 0.984 57 L CA -0.345 54.448 54.840 -0.079 0.000 0.853 57 L CB 1.723 43.755 42.059 -0.045 0.000 1.215 57 L HN 0.585 nan 8.230 nan 0.000 0.419 58 I N 3.452 123.916 120.570 -0.177 0.000 2.428 58 I HA 0.540 4.710 4.170 -0.000 0.000 0.296 58 I C -0.008 175.977 176.117 -0.221 0.000 0.985 58 I CA -0.068 61.114 61.300 -0.196 0.000 1.260 58 I CB 1.879 39.784 38.000 -0.159 0.000 1.389 58 I HN 0.624 nan 8.210 nan 0.000 0.484 59 S N 4.537 120.102 115.700 -0.225 0.000 2.588 59 S HA 0.583 5.053 4.470 -0.000 0.000 0.269 59 S C -1.106 173.338 174.600 -0.261 0.000 1.157 59 S CA -0.942 57.106 58.200 -0.254 0.000 0.824 59 S CB 2.207 65.266 63.200 -0.233 0.000 1.126 59 S HN 0.656 nan 8.310 nan 0.000 0.464 60 Q N 0.391 120.055 119.800 -0.227 0.000 2.331 60 Q HA 0.380 4.720 4.340 -0.000 0.000 0.249 60 Q C -2.196 173.814 176.000 0.017 0.000 0.913 60 Q CA -0.424 55.291 55.803 -0.147 0.000 0.874 60 Q CB 1.382 30.161 28.738 0.068 0.000 1.384 60 Q HN 0.842 nan 8.270 nan 0.000 0.427 61 Y N 3.530 123.799 120.300 -0.051 0.000 2.330 61 Y HA 0.469 5.019 4.550 -0.000 0.000 0.336 61 Y C -2.044 173.948 175.900 0.153 0.000 1.036 61 Y CA -2.556 55.561 58.100 0.029 0.000 1.125 61 Y CB 1.406 39.891 38.460 0.042 0.000 1.194 61 Y HN 0.450 nan 8.280 nan 0.000 0.469 62 P HA 0.018 nan 4.420 nan 0.000 0.278 62 P C -0.938 176.542 177.300 0.299 0.000 1.238 62 P CA -0.577 62.689 63.100 0.277 0.000 0.794 62 P CB 0.663 32.457 31.700 0.157 0.000 0.955 63 Q N 1.880 121.795 119.800 0.193 0.000 2.274 63 Q HA 0.135 4.475 4.340 -0.000 0.000 0.280 63 Q C -1.028 174.889 176.000 -0.138 0.000 1.047 63 Q CA -0.048 55.663 55.803 -0.153 0.000 0.907 63 Q CB 0.074 28.713 28.738 -0.165 0.000 1.171 63 Q HN 0.246 nan 8.270 nan 0.000 0.381 64 L N 5.641 126.725 121.223 -0.232 0.000 2.301 64 L HA 0.633 4.973 4.340 -0.000 0.000 0.278 64 L C -0.223 176.555 176.870 -0.153 0.000 1.022 64 L CA 1.086 55.844 54.840 -0.138 0.000 0.854 64 L CB 0.693 42.692 42.059 -0.101 0.000 1.226 64 L HN 0.802 nan 8.230 nan 0.000 0.429 65 G N 4.324 113.056 108.800 -0.112 0.000 2.707 65 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.686 65 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.686 65 G C -2.996 171.838 174.900 -0.109 0.000 1.315 65 G CA -0.700 44.342 45.100 -0.097 0.000 0.832 65 G HN 0.564 nan 8.290 nan 0.000 0.573 66 P HA 0.276 nan 4.420 nan 0.000 0.280 66 P C 0.087 177.334 177.300 -0.090 0.000 1.278 66 P CA -0.423 62.635 63.100 -0.071 0.000 0.787 66 P CB 0.293 31.964 31.700 -0.048 0.000 1.163 67 R N 0.182 120.639 120.500 -0.071 0.000 2.490 67 R HA 0.261 4.601 4.340 -0.000 0.000 0.280 67 R C -0.270 175.998 176.300 -0.054 0.000 1.077 67 R CA -0.216 55.841 56.100 -0.071 0.000 1.065 67 R CB -0.482 29.792 30.300 -0.042 0.000 1.003 67 R HN 0.364 nan 8.270 nan 0.000 0.470 68 K N 0.705 121.072 120.400 -0.055 0.000 2.380 68 K HA 0.040 4.360 4.320 -0.000 0.000 0.267 68 K C 1.044 177.633 176.600 -0.018 0.000 0.990 68 K CA 0.364 56.630 56.287 -0.035 0.000 0.946 68 K CB 0.570 33.055 32.500 -0.026 0.000 0.937 68 K HN 0.631 nan 8.250 nan 0.000 0.491 69 V N -3.216 116.690 119.914 -0.012 0.000 3.305 69 V HA 0.118 4.238 4.120 -0.000 0.000 0.247 69 V C 0.224 176.317 176.094 -0.001 0.000 1.426 69 V CA 0.048 62.344 62.300 -0.006 0.000 1.162 69 V CB 0.400 32.219 31.823 -0.008 0.000 0.961 69 V HN 0.638 nan 8.190 nan 0.000 0.449 70 D N 2.097 122.496 120.400 -0.001 0.000 2.280 70 D HA 0.323 4.963 4.640 -0.000 0.000 0.243 70 D C -1.799 174.505 176.300 0.006 0.000 1.129 70 D CA -1.454 52.547 54.000 0.002 0.000 0.848 70 D CB 2.395 43.196 40.800 0.000 0.000 1.107 70 D HN 0.091 nan 8.370 nan 0.000 0.471 71 P HA -0.097 nan 4.420 nan 0.000 0.218 71 P C 0.616 177.926 177.300 0.016 0.000 1.146 71 P CA 0.828 63.937 63.100 0.015 0.000 0.813 71 P CB 0.356 32.066 31.700 0.016 0.000 0.778 72 N N -0.633 118.074 118.700 0.012 0.000 2.268 72 N HA -0.019 4.721 4.740 -0.000 0.000 0.204 72 N C -0.102 175.414 175.510 0.010 0.000 1.124 72 N CA 0.266 53.324 53.050 0.012 0.000 0.838 72 N CB -0.293 38.200 38.487 0.011 0.000 0.994 72 N HN 0.162 nan 8.380 nan 0.000 0.489 73 D N 0.853 121.258 120.400 0.008 0.000 2.483 73 D HA 0.093 4.733 4.640 -0.000 0.000 0.220 73 D C 1.017 177.322 176.300 0.008 0.000 1.173 73 D CA -0.206 53.796 54.000 0.004 0.000 0.964 73 D CB 0.099 40.897 40.800 -0.003 0.000 1.046 73 D HN 0.056 nan 8.370 nan 0.000 0.517 74 L N 1.823 123.054 121.223 0.012 0.000 2.622 74 L HA 0.004 4.344 4.340 -0.000 0.000 0.233 74 L C 1.368 178.249 176.870 0.018 0.000 1.156 74 L CA -0.034 54.818 54.840 0.020 0.000 0.866 74 L CB -0.519 41.553 42.059 0.022 0.000 0.980 74 L HN 0.318 nan 8.230 nan 0.000 0.448 75 S N 1.012 116.715 115.700 0.006 0.000 2.550 75 S HA 0.031 4.501 4.470 -0.000 0.000 0.285 75 S C -1.905 172.696 174.600 0.002 0.000 1.326 75 S CA -1.039 57.159 58.200 -0.002 0.000 1.037 75 S CB 0.284 63.475 63.200 -0.015 0.000 0.838 75 S HN 0.078 nan 8.310 nan 0.000 0.519 76 P HA 0.199 nan 4.420 nan 0.000 0.277 76 P C -0.547 176.734 177.300 -0.032 0.000 1.240 76 P CA -0.247 62.867 63.100 0.022 0.000 0.798 76 P CB 0.893 32.610 31.700 0.029 0.000 0.979 77 Q N 0.715 120.487 119.800 -0.046 0.000 2.282 77 Q HA 0.244 4.584 4.340 -0.000 0.000 0.206 77 Q C -0.908 174.676 176.000 -0.692 0.000 0.878 77 Q CA 0.418 56.025 55.803 -0.326 0.000 0.944 77 Q CB -0.046 28.461 28.738 -0.385 0.000 1.100 77 Q HN 0.363 nan 8.270 nan 0.000 0.509 78 F N 0.180 120.116 119.950 -0.023 0.000 2.551 78 F HA 0.308 4.835 4.527 -0.000 0.000 0.316 78 F C -0.317 175.456 175.800 -0.045 0.000 1.089 78 F CA -1.446 56.557 58.000 0.006 0.000 0.915 78 F CB 1.477 40.536 39.000 0.098 0.000 1.186 78 F HN -0.193 nan 8.300 nan 0.000 0.456 79 D N 2.503 122.963 120.400 0.099 0.000 2.416 79 D HA 0.196 4.836 4.640 -0.000 0.000 0.240 79 D C 0.961 177.194 176.300 -0.111 0.000 1.250 79 D CA 0.302 54.297 54.000 -0.009 0.000 0.967 79 D CB 1.056 41.859 40.800 0.006 0.000 1.059 79 D HN 0.681 nan 8.370 nan 0.000 0.512 80 A N 3.592 126.263 122.820 -0.248 0.000 2.259 80 A HA -0.115 4.205 4.320 -0.000 0.000 0.212 80 A C 0.760 178.193 177.584 -0.252 0.000 1.178 80 A CA 0.707 52.472 52.037 -0.453 0.000 0.734 80 A CB 0.128 18.887 19.000 -0.401 0.000 0.774 80 A HN 0.445 nan 8.150 nan 0.000 0.481 81 D N -1.160 119.159 120.400 -0.135 0.000 2.696 81 D HA 0.181 4.821 4.640 -0.000 0.000 0.269 81 D C 0.568 176.842 176.300 -0.043 0.000 1.319 81 D CA -0.103 53.849 54.000 -0.080 0.000 0.826 81 D CB 0.324 41.088 40.800 -0.060 0.000 1.086 81 D HN 0.269 nan 8.370 nan 0.000 0.481 82 R N 0.679 121.159 120.500 -0.032 0.000 2.526 82 R HA 0.080 4.420 4.340 -0.000 0.000 0.346 82 R C 0.378 176.702 176.300 0.040 0.000 0.926 82 R CA -0.287 55.820 56.100 0.010 0.000 1.147 82 R CB 1.363 31.679 30.300 0.027 0.000 1.629 82 R HN 0.200 nan 8.270 nan 0.000 0.516 83 R N 1.219 121.747 120.500 0.047 0.000 2.640 83 R HA 0.145 4.485 4.340 -0.000 0.000 0.270 83 R C -0.076 176.251 176.300 0.046 0.000 1.024 83 R CA 0.273 56.467 56.100 0.157 0.000 1.085 83 R CB 0.400 30.835 30.300 0.226 0.000 0.963 83 R HN -0.213 nan 8.270 nan 0.000 0.426 84 I N 2.426 122.976 120.570 -0.033 0.000 2.306 84 I HA 0.148 4.318 4.170 -0.000 0.000 0.288 84 I C -0.324 175.665 176.117 -0.214 0.000 1.036 84 I CA -0.217 60.955 61.300 -0.213 0.000 1.221 84 I CB 1.047 38.734 38.000 -0.522 0.000 1.385 84 I HN 0.634 nan 8.210 nan 0.000 0.472 85 S N 5.869 121.487 115.700 -0.136 0.000 2.498 85 S HA 0.674 5.144 4.470 -0.000 0.000 0.317 85 S C -0.155 174.350 174.600 -0.159 0.000 1.090 85 S CA -0.555 57.569 58.200 -0.127 0.000 1.089 85 S CB 1.741 64.924 63.200 -0.029 0.000 0.997 85 S HN 0.405 nan 8.310 nan 0.000 0.470 86 V N 2.582 122.338 119.914 -0.264 0.000 2.769 86 V HA 0.733 4.853 4.120 -0.000 0.000 0.312 86 V C -0.535 175.422 176.094 -0.229 0.000 1.061 86 V CA -1.169 60.908 62.300 -0.372 0.000 0.931 86 V CB 1.713 33.049 31.823 -0.812 0.000 1.010 86 V HN 0.741 nan 8.190 nan 0.000 0.433 87 R N 3.063 123.509 120.500 -0.091 0.000 2.778 87 R HA 0.800 5.140 4.340 -0.000 0.000 0.277 87 R C -1.450 174.887 176.300 0.063 0.000 0.977 87 R CA -0.847 55.252 56.100 -0.002 0.000 0.950 87 R CB 2.424 32.760 30.300 0.059 0.000 1.165 87 R HN 0.672 nan 8.270 nan 0.000 0.474 88 L N 2.503 123.750 121.223 0.041 0.000 2.381 88 L HA 0.559 4.899 4.340 -0.000 0.000 0.268 88 L C 0.233 177.152 176.870 0.082 0.000 0.997 88 L CA -1.108 53.779 54.840 0.078 0.000 0.818 88 L CB 2.133 44.205 42.059 0.021 0.000 1.310 88 L HN 0.451 nan 8.230 nan 0.000 0.416 89 R N -0.197 120.368 120.500 0.109 0.000 2.774 89 R HA 0.049 4.389 4.340 -0.000 0.000 0.269 89 R C 0.911 177.273 176.300 0.104 0.000 1.068 89 R CA -0.523 55.644 56.100 0.112 0.000 1.180 89 R CB 0.530 30.905 30.300 0.124 0.000 1.077 89 R HN 0.507 nan 8.270 nan 0.000 0.513 90 H N 0.838 119.921 119.070 0.020 0.000 2.390 90 H HA -0.156 4.400 4.556 0.000 0.000 0.298 90 H C 1.689 177.012 175.328 -0.008 0.000 1.106 90 H CA 2.194 58.235 56.048 -0.012 0.000 1.297 90 H CB 0.079 29.833 29.762 -0.013 0.000 1.375 90 H HN 0.377 nan 8.280 nan 0.000 0.509 91 V N 0.009 119.926 119.914 0.005 0.000 2.453 91 V HA -0.163 3.957 4.120 -0.000 0.000 0.247 91 V C 1.798 177.873 176.094 -0.031 0.000 1.048 91 V CA 2.320 64.586 62.300 -0.056 0.000 1.049 91 V CB -0.329 31.532 31.823 0.063 0.000 0.672 91 V HN 0.455 nan 8.190 nan 0.000 0.457 92 D N -0.013 120.427 120.400 0.067 0.000 2.149 92 D HA -0.185 4.455 4.640 -0.000 0.000 0.198 92 D C 2.016 178.297 176.300 -0.031 0.000 0.990 92 D CA 1.919 55.971 54.000 0.087 0.000 0.839 92 D CB -0.111 40.779 40.800 0.150 0.000 0.948 92 D HN 0.512 nan 8.370 nan 0.000 0.460 93 L N 1.154 122.323 121.223 -0.089 0.000 1.955 93 L HA -0.175 4.165 4.340 -0.000 0.000 0.213 93 L C 2.311 179.091 176.870 -0.150 0.000 1.072 93 L CA 2.363 57.125 54.840 -0.129 0.000 0.755 93 L CB -0.884 41.067 42.059 -0.179 0.000 0.888 93 L HN -0.014 nan 8.230 nan 0.000 0.432 94 A N -1.091 121.588 122.820 -0.234 0.000 1.881 94 A HA -0.343 3.977 4.320 -0.000 0.000 0.219 94 A C 2.225 179.688 177.584 -0.202 0.000 1.215 94 A CA 2.466 54.360 52.037 -0.237 0.000 0.648 94 A CB -1.552 17.266 19.000 -0.302 0.000 0.832 94 A HN 0.620 nan 8.150 nan 0.000 0.455 95 Y N 0.008 120.160 120.300 -0.245 0.000 2.151 95 Y HA -0.233 4.317 4.550 -0.000 0.000 0.284 95 Y C 2.380 178.178 175.900 -0.169 0.000 1.166 95 Y CA 1.665 59.563 58.100 -0.336 0.000 1.163 95 Y CB -0.454 37.421 38.460 -0.974 0.000 0.974 95 Y HN 0.216 nan 8.280 nan 0.000 0.511 96 L N -1.332 119.917 121.223 0.044 0.000 1.989 96 L HA -0.263 4.077 4.340 -0.000 0.000 0.211 96 L C 2.306 179.289 176.870 0.188 0.000 1.071 96 L CA 1.504 56.468 54.840 0.206 0.000 0.749 96 L CB -1.094 40.961 42.059 -0.006 0.000 0.890 96 L HN 0.113 nan 8.230 nan 0.000 0.431 97 V N 0.350 120.294 119.914 0.051 0.000 2.332 97 V HA -0.236 3.884 4.120 -0.000 0.000 0.248 97 V C 2.669 178.785 176.094 0.036 0.000 1.055 97 V CA 1.954 64.269 62.300 0.026 0.000 1.038 97 V CB -1.360 30.445 31.823 -0.031 0.000 0.651 97 V HN 0.608 nan 8.190 nan 0.000 0.450 98 G N -0.103 108.707 108.800 0.017 0.000 2.475 98 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.220 98 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.220 98 G C 1.547 176.494 174.900 0.079 0.000 1.125 98 G CA 1.407 46.521 45.100 0.024 0.000 0.755 98 G HN 0.461 nan 8.290 nan 0.000 0.565 99 V N 0.009 120.000 119.914 0.128 0.000 2.591 99 V HA -0.105 4.015 4.120 -0.000 0.000 0.249 99 V C 2.882 179.045 176.094 0.114 0.000 1.053 99 V CA 1.320 63.695 62.300 0.125 0.000 1.068 99 V CB -0.431 31.482 31.823 0.151 0.000 0.689 99 V HN 0.459 nan 8.190 nan 0.000 0.462 100 C N -0.050 119.331 119.300 0.136 0.000 2.440 100 C HA -0.069 4.391 4.460 -0.000 0.000 0.278 100 C C 2.354 177.415 174.990 0.119 0.000 1.295 100 C CA 0.755 59.897 59.018 0.208 0.000 1.738 100 C CB -0.882 26.930 27.740 0.121 0.000 1.987 100 C HN 0.477 nan 8.230 nan 0.000 0.492 101 K N 0.318 120.756 120.400 0.064 0.000 2.469 101 K HA 0.077 4.397 4.320 -0.000 0.000 0.201 101 K C 0.146 176.760 176.600 0.023 0.000 1.028 101 K CA 0.145 56.449 56.287 0.029 0.000 1.170 101 K CB -0.054 32.452 32.500 0.010 0.000 0.874 101 K HN 0.467 nan 8.250 nan 0.000 0.507 102 E N -0.261 119.958 120.200 0.032 0.000 2.722 102 E HA -0.255 4.095 4.350 -0.000 0.000 0.265 102 E C 0.142 176.759 176.600 0.027 0.000 1.081 102 E CA 0.386 56.800 56.400 0.023 0.000 0.781 102 E CB -0.858 28.846 29.700 0.007 0.000 1.372 102 E HN 0.292 nan 8.360 nan 0.000 0.423 103 R N 0.233 120.754 120.500 0.035 0.000 2.334 103 R HA 0.242 4.582 4.340 -0.000 0.000 0.220 103 R C 0.297 176.633 176.300 0.059 0.000 0.917 103 R CA 0.584 56.705 56.100 0.034 0.000 1.073 103 R CB 1.038 31.350 30.300 0.020 0.000 1.056 103 R HN 0.107 nan 8.270 nan 0.000 0.506 104 V N -0.502 119.455 119.914 0.072 0.000 3.108 104 V HA 0.186 4.306 4.120 -0.000 0.000 0.287 104 V C -2.561 173.581 176.094 0.079 0.000 1.436 104 V CA -1.433 60.925 62.300 0.096 0.000 1.001 104 V CB 2.551 34.473 31.823 0.165 0.000 1.141 104 V HN -0.104 nan 8.190 nan 0.000 0.443 105 P HA 0.143 nan 4.420 nan 0.000 0.225 105 P C -0.259 177.071 177.300 0.051 0.000 1.156 105 P CA 0.773 63.900 63.100 0.045 0.000 0.787 105 P CB 0.011 31.734 31.700 0.037 0.000 0.802 106 R N -3.359 117.194 120.500 0.087 0.000 3.012 106 R HA 0.466 4.806 4.340 -0.000 0.000 0.287 106 R C -1.705 174.698 176.300 0.172 0.000 0.990 106 R CA -0.875 55.289 56.100 0.106 0.000 0.839 106 R CB 0.265 30.607 30.300 0.069 0.000 1.317 106 R HN -0.144 nan 8.270 nan 0.000 0.518 107 H N 0.707 119.829 119.070 0.087 0.000 2.744 107 H HA 0.559 5.115 4.556 -0.000 0.000 0.339 107 H C -1.186 174.152 175.328 0.017 0.000 1.004 107 H CA -0.591 55.468 56.048 0.020 0.000 1.257 107 H CB 1.630 31.442 29.762 0.083 0.000 1.552 107 H HN 0.657 nan 8.280 nan 0.000 0.522 111 T N 1.237 115.615 114.554 -0.294 0.000 2.889 111 T HA 0.344 4.694 4.350 -0.000 0.000 0.315 111 T C 0.617 175.139 174.700 -0.297 0.000 1.291 111 T CA -0.531 61.353 62.100 -0.359 0.000 1.028 111 T CB 1.671 70.156 68.868 -0.639 0.000 1.235 111 T HN 0.450 nan 8.240 nan 0.000 0.491 112 K N 1.301 121.592 120.400 -0.181 0.000 2.089 112 K HA -0.119 4.201 4.320 -0.000 0.000 0.210 112 K C 2.277 178.858 176.600 -0.032 0.000 1.048 112 K CA 1.777 58.015 56.287 -0.081 0.000 0.926 112 K CB -0.474 32.001 32.500 -0.041 0.000 0.714 112 K HN 0.679 nan 8.250 nan 0.000 0.448 113 A N 0.320 123.087 122.820 -0.088 0.000 2.119 113 A HA -0.004 4.316 4.320 -0.000 0.000 0.216 113 A C 0.380 177.929 177.584 -0.059 0.000 1.152 113 A CA 0.713 52.828 52.037 0.130 0.000 0.708 113 A CB -0.373 18.761 19.000 0.223 0.000 0.805 113 A HN 0.474 nan 8.150 nan 0.000 0.460 114 Y N -5.741 114.491 120.300 -0.112 0.000 2.810 114 Y HA 0.530 5.080 4.550 -0.000 0.000 0.355 114 Y C -0.967 174.894 175.900 -0.064 0.000 1.211 114 Y CA -1.093 56.916 58.100 -0.151 0.000 1.112 114 Y CB 0.187 38.535 38.460 -0.188 0.000 1.383 114 Y HN -0.242 nan 8.280 nan 0.000 0.458 115 T N 3.296 117.964 114.554 0.191 0.000 2.985 115 T HA 0.698 5.048 4.350 -0.000 0.000 0.315 115 T C -1.163 173.659 174.700 0.202 0.000 1.001 115 T CA -0.522 61.653 62.100 0.126 0.000 1.016 115 T CB 0.420 69.318 68.868 0.051 0.000 0.993 115 T HN 0.647 nan 8.240 nan 0.000 0.454 116 L N 2.676 124.029 121.223 0.216 0.000 2.388 116 L HA 0.719 5.059 4.340 -0.000 0.000 0.264 116 L C -1.046 175.888 176.870 0.107 0.000 0.998 116 L CA -1.173 53.780 54.840 0.189 0.000 0.817 116 L CB 2.370 44.537 42.059 0.180 0.000 1.338 116 L HN 0.437 nan 8.230 nan 0.000 0.414 117 D N 1.030 121.502 120.400 0.119 0.000 2.457 117 D HA 0.551 5.191 4.640 -0.000 0.000 0.240 117 D C -1.347 175.001 176.300 0.081 0.000 1.041 117 D CA -0.117 53.931 54.000 0.080 0.000 0.861 117 D CB 2.696 43.597 40.800 0.169 0.000 1.394 117 D HN 0.097 nan 8.370 nan 0.000 0.473 118 F N 1.834 121.761 119.950 -0.039 0.000 2.493 118 F HA 0.401 4.928 4.527 0.000 0.000 0.329 118 F C -0.645 175.183 175.800 0.045 0.000 1.126 118 F CA -0.876 57.119 58.000 -0.009 0.000 0.937 118 F CB 1.189 40.224 39.000 0.059 0.000 1.146 118 F HN 0.369 nan 8.300 nan 0.000 0.442 119 E N 3.590 123.713 120.200 -0.128 0.000 2.413 119 E HA 0.356 4.706 4.350 -0.000 0.000 0.277 119 E C -1.854 174.656 176.600 -0.150 0.000 0.958 119 E CA -1.302 55.035 56.400 -0.106 0.000 0.779 119 E CB 2.460 32.157 29.700 -0.006 0.000 1.278 119 E HN 0.488 nan 8.360 nan 0.000 0.456 120 K N 1.170 121.486 120.400 -0.141 0.000 2.227 120 K HA 0.266 4.586 4.320 -0.000 0.000 0.280 120 K C -0.536 175.958 176.600 -0.176 0.000 1.041 120 K CA -0.272 55.858 56.287 -0.261 0.000 0.905 120 K CB 1.598 33.935 32.500 -0.271 0.000 1.068 120 K HN 0.512 nan 8.250 nan 0.000 0.470 121 S N 2.594 118.174 115.700 -0.200 0.000 2.713 121 S HA 0.396 4.866 4.470 -0.000 0.000 0.283 121 S C 1.139 175.654 174.600 -0.141 0.000 1.161 121 S CA -0.044 58.095 58.200 -0.101 0.000 0.999 121 S CB 1.416 64.584 63.200 -0.054 0.000 1.039 121 S HN 0.699 nan 8.310 nan 0.000 0.548 122 A N 1.440 124.209 122.820 -0.086 0.000 1.902 122 A HA -0.038 4.282 4.320 -0.000 0.000 0.217 122 A C 1.973 179.501 177.584 -0.094 0.000 1.181 122 A CA 1.647 53.635 52.037 -0.082 0.000 0.623 122 A CB -0.760 18.211 19.000 -0.049 0.000 0.818 122 A HN 0.788 nan 8.150 nan 0.000 0.443 123 Q N -2.046 117.704 119.800 -0.082 0.000 2.319 123 Q HA 0.386 4.726 4.340 -0.000 0.000 0.209 123 Q C 0.660 176.610 176.000 -0.084 0.000 0.884 123 Q CA 0.627 56.387 55.803 -0.071 0.000 0.938 123 Q CB 0.873 29.586 28.738 -0.041 0.000 1.098 123 Q HN 0.687 nan 8.270 nan 0.000 0.517 124 G N -1.884 106.839 108.800 -0.128 0.000 2.588 124 G HA2 0.300 4.260 3.960 -0.000 0.000 0.281 124 G HA3 0.300 4.260 3.960 -0.000 0.000 0.281 124 G C -1.831 172.920 174.900 -0.248 0.000 1.223 124 G CA -0.666 44.361 45.100 -0.122 0.000 0.871 124 G HN -0.029 nan 8.290 nan 0.000 0.492 125 Y N -0.565 119.758 120.300 0.038 0.000 2.621 125 Y HA 0.770 5.320 4.550 0.000 0.000 0.334 125 Y C -0.030 175.939 175.900 0.115 0.000 1.074 125 Y CA -0.470 57.620 58.100 -0.016 0.000 1.149 125 Y CB 2.359 40.803 38.460 -0.027 0.000 1.302 125 Y HN 0.650 nan 8.280 nan 0.000 0.501 126 H N 1.588 120.751 119.070 0.155 0.000 3.017 126 H HA 0.451 5.007 4.556 -0.000 0.000 0.340 126 H C -2.009 173.329 175.328 0.017 0.000 1.014 126 H CA -0.906 55.180 56.048 0.064 0.000 1.341 126 H CB 1.389 31.126 29.762 -0.042 0.000 1.739 126 H HN 0.503 nan 8.280 nan 0.000 0.506 127 L N 6.854 128.270 121.223 0.322 0.000 2.384 127 L HA 0.318 4.658 4.340 -0.000 0.000 0.261 127 L C -1.273 175.571 176.870 -0.043 0.000 1.024 127 L CA -0.329 54.583 54.840 0.119 0.000 0.899 127 L CB -0.422 41.777 42.059 0.233 0.000 1.243 127 L HN 0.724 nan 8.230 nan 0.000 0.449 128 H N 2.000 121.064 119.070 -0.009 0.000 2.754 128 H HA 1.035 5.591 4.556 -0.000 0.000 0.352 128 H C 0.321 175.691 175.328 0.070 0.000 1.213 128 H CA -0.780 55.238 56.048 -0.051 0.000 1.244 128 H CB 1.380 30.984 29.762 -0.263 0.000 1.843 128 H HN 0.594 nan 8.280 nan 0.000 0.587 129 G N -0.532 108.462 108.800 0.323 0.000 2.534 129 G HA2 0.294 4.253 3.960 -0.000 0.000 0.142 129 G HA3 0.294 4.253 3.960 -0.000 0.000 0.142 129 G C -1.664 173.361 174.900 0.209 0.000 1.178 129 G CA -0.932 44.311 45.100 0.239 0.000 1.037 129 G HN 0.658 nan 8.290 nan 0.000 0.474 130 K N 0.055 120.563 120.400 0.180 0.000 2.581 130 K HA 0.641 4.961 4.320 -0.000 0.000 0.249 130 K C -0.451 176.187 176.600 0.065 0.000 0.966 130 K CA -0.558 55.806 56.287 0.128 0.000 0.811 130 K CB 2.798 35.345 32.500 0.080 0.000 1.223 130 K HN 1.131 nan 8.250 nan 0.000 0.438 131 V N -1.422 118.489 119.914 -0.006 0.000 3.069 131 V HA 0.661 4.781 4.120 -0.000 0.000 0.312 131 V C -1.498 174.474 176.094 -0.203 0.000 1.369 131 V CA -0.889 61.276 62.300 -0.225 0.000 1.047 131 V CB 1.659 33.283 31.823 -0.331 0.000 1.098 131 V HN 0.941 nan 8.190 nan 0.000 0.473 132 H N -1.327 117.720 119.070 -0.037 0.000 2.895 132 H HA 0.821 5.377 4.556 -0.000 0.000 0.373 132 H C -0.687 174.600 175.328 -0.070 0.000 1.174 132 H CA -1.011 55.016 56.048 -0.035 0.000 1.144 132 H CB 1.053 30.812 29.762 -0.005 0.000 1.793 132 H HN 0.738 nan 8.280 nan 0.000 0.551 133 R N 0.721 121.291 120.500 0.117 0.000 2.528 133 R HA 0.453 4.793 4.340 -0.000 0.000 0.271 133 R C -0.052 176.275 176.300 0.045 0.000 1.056 133 R CA -0.983 55.146 56.100 0.048 0.000 1.117 133 R CB 1.396 31.713 30.300 0.028 0.000 1.085 133 R HN 0.597 nan 8.270 nan 0.000 0.530 134 V N -0.437 119.489 119.914 0.019 0.000 2.901 134 V HA 0.173 4.293 4.120 -0.000 0.000 0.307 134 V C 0.905 176.984 176.094 -0.024 0.000 1.084 134 V CA -0.108 62.188 62.300 -0.007 0.000 1.184 134 V CB 0.260 32.076 31.823 -0.011 0.000 0.941 134 V HN 1.021 nan 8.190 nan 0.000 0.493 135 A N 1.818 124.612 122.820 -0.043 0.000 2.560 135 A HA -0.007 4.313 4.320 -0.000 0.000 0.299 135 A C 0.579 178.140 177.584 -0.038 0.000 1.484 135 A CA 1.168 53.178 52.037 -0.044 0.000 0.749 135 A CB -1.759 17.222 19.000 -0.032 0.000 1.072 135 A HN 2.499 nan 8.150 nan 0.000 0.426 136 S N -1.229 114.440 115.700 -0.051 0.000 2.570 136 S HA 0.487 4.957 4.470 -0.000 0.000 0.286 136 S C 0.541 175.111 174.600 -0.050 0.000 1.143 136 S CA 0.015 58.196 58.200 -0.032 0.000 0.921 136 S CB 1.030 64.228 63.200 -0.003 0.000 1.108 136 S HN 0.400 nan 8.310 nan 0.000 0.456 137 Q N 2.318 122.096 119.800 -0.036 0.000 2.137 137 Q HA 0.067 4.407 4.340 -0.000 0.000 0.198 137 Q C 0.663 176.674 176.000 0.019 0.000 0.960 137 Q CA 0.784 56.568 55.803 -0.032 0.000 0.847 137 Q CB 0.028 28.752 28.738 -0.023 0.000 0.915 137 Q HN 0.644 nan 8.270 nan 0.000 0.448 141 D N 0.972 121.447 120.400 0.125 0.000 2.472 141 D HA 0.150 4.790 4.640 -0.000 0.000 0.237 141 D C -0.749 175.709 176.300 0.263 0.000 1.141 141 D CA 0.770 54.861 54.000 0.153 0.000 0.875 141 D CB 0.409 41.267 40.800 0.097 0.000 1.192 141 D HN 0.381 nan 8.370 nan 0.000 0.450 142 W N 0.334 121.666 121.300 0.053 0.000 3.039 142 W HA 0.495 5.155 4.660 0.000 0.000 0.354 142 W C -1.141 175.453 176.519 0.125 0.000 1.206 142 W CA -0.420 56.964 57.345 0.065 0.000 1.134 142 W CB 0.991 30.472 29.460 0.036 0.000 1.493 142 W HN 0.439 nan 8.180 nan 0.000 0.591 143 S N 1.470 116.557 115.700 -1.021 0.000 2.715 143 S HA 0.553 5.023 4.470 -0.000 0.000 0.290 143 S C -1.649 172.299 174.600 -1.087 0.000 1.008 143 S CA -0.535 57.233 58.200 -0.720 0.000 0.850 143 S CB 0.025 63.197 63.200 -0.047 0.000 1.059 143 S HN 1.632 nan 8.310 nan 0.000 0.455 144 V N -1.040 118.468 119.914 -0.677 0.000 2.932 144 V HA 0.838 4.958 4.120 -0.000 0.000 0.307 144 V C -1.183 174.788 176.094 -0.205 0.000 1.147 144 V CA -0.946 61.041 62.300 -0.522 0.000 0.951 144 V CB 1.754 33.263 31.823 -0.522 0.000 1.031 144 V HN 1.091 nan 8.190 nan 0.000 0.426 145 K N 2.734 122.949 120.400 -0.308 0.000 2.397 145 K HA 0.644 4.964 4.320 -0.000 0.000 0.253 145 K C -1.760 174.737 176.600 -0.173 0.000 0.932 145 K CA -0.381 55.828 56.287 -0.130 0.000 0.795 145 K CB 2.725 35.059 32.500 -0.276 0.000 1.159 145 K HN 0.713 nan 8.250 nan 0.000 0.424 146 F N 1.989 121.964 119.950 0.042 0.000 2.366 146 F HA 0.185 4.712 4.527 -0.000 0.000 0.328 146 F C 0.155 176.081 175.800 0.210 0.000 1.180 146 F CA -0.862 57.213 58.000 0.125 0.000 1.232 146 F CB 0.541 39.686 39.000 0.241 0.000 1.513 146 F HN 0.407 nan 8.300 nan 0.000 0.540 147 D N 1.047 121.598 120.400 0.252 0.000 2.377 147 D HA 0.122 4.762 4.640 -0.000 0.000 0.245 147 D C 0.860 177.217 176.300 0.095 0.000 1.196 147 D CA 0.225 54.318 54.000 0.154 0.000 0.962 147 D CB 0.441 41.281 40.800 0.068 0.000 1.127 147 D HN 0.190 nan 8.370 nan 0.000 0.471 148 N N 0.628 119.330 118.700 0.003 0.000 1.042 148 N HA -0.329 4.411 4.740 -0.000 0.000 0.137 148 N C 1.518 176.971 175.510 -0.095 0.000 0.519 148 N CA 2.043 55.060 53.050 -0.056 0.000 0.886 148 N CB -1.210 37.234 38.487 -0.070 0.000 1.432 148 N HN 0.787 nan 8.380 nan 0.000 0.550 149 H N -0.057 118.948 119.070 -0.108 0.000 2.426 149 H HA -0.087 4.469 4.556 -0.000 0.000 0.298 149 H C 2.106 177.364 175.328 -0.118 0.000 1.107 149 H CA 1.804 57.751 56.048 -0.169 0.000 1.298 149 H CB -0.739 28.840 29.762 -0.305 0.000 1.377 149 H HN 0.409 nan 8.280 nan 0.000 0.519 150 F N 1.912 121.707 119.950 -0.260 0.000 2.171 150 F HA -0.026 4.501 4.527 -0.000 0.000 0.300 150 F C 3.040 178.938 175.800 0.162 0.000 1.090 150 F CA 1.049 59.054 58.000 0.009 0.000 1.293 150 F CB -0.683 38.307 39.000 -0.018 0.000 1.013 150 F HN 0.349 nan 8.300 nan 0.000 0.486 151 A N -0.213 122.812 122.820 0.342 0.000 1.898 151 A HA -0.094 4.226 4.320 -0.000 0.000 0.216 151 A C 2.422 180.174 177.584 0.280 0.000 1.181 151 A CA 1.654 53.940 52.037 0.414 0.000 0.620 151 A CB -1.195 18.018 19.000 0.354 0.000 0.819 151 A HN 0.160 nan 8.150 nan 0.000 0.442 152 V N 0.779 120.810 119.914 0.195 0.000 2.287 152 V HA -0.289 3.831 4.120 -0.000 0.000 0.248 152 V C 2.979 179.187 176.094 0.191 0.000 1.053 152 V CA 2.650 65.069 62.300 0.200 0.000 1.027 152 V CB -1.424 30.491 31.823 0.154 0.000 0.646 152 V HN 0.811 nan 8.190 nan 0.000 0.447 153 T N -0.732 113.864 114.554 0.070 0.000 2.674 153 T HA -0.228 4.122 4.350 -0.000 0.000 0.265 153 T C 1.981 176.569 174.700 -0.186 0.000 1.039 153 T CA 1.664 63.704 62.100 -0.100 0.000 1.150 153 T CB -0.562 68.150 68.868 -0.260 0.000 0.864 153 T HN 0.310 nan 8.240 nan 0.000 0.427 154 L N 0.944 122.057 121.223 -0.184 0.000 2.012 154 L HA -0.178 4.162 4.340 -0.000 0.000 0.210 154 L C 2.819 179.648 176.870 -0.069 0.000 1.073 154 L CA 2.031 56.759 54.840 -0.187 0.000 0.748 154 L CB -0.506 41.438 42.059 -0.191 0.000 0.891 154 L HN 0.424 nan 8.230 nan 0.000 0.431 155 E N -1.045 119.152 120.200 -0.005 0.000 2.033 155 E HA -0.280 4.070 4.350 -0.000 0.000 0.199 155 E C 2.089 178.678 176.600 -0.019 0.000 1.011 155 E CA 1.534 57.929 56.400 -0.009 0.000 0.815 155 E CB -0.248 29.483 29.700 0.053 0.000 0.755 155 E HN 0.578 nan 8.360 nan 0.000 0.451 156 H N -0.383 118.697 119.070 0.017 0.000 2.265 156 H HA -0.180 4.376 4.556 -0.000 0.000 0.295 156 H C 2.189 177.529 175.328 0.020 0.000 1.084 156 H CA 1.739 57.792 56.048 0.008 0.000 1.261 156 H CB -0.595 29.164 29.762 -0.005 0.000 1.360 156 H HN 0.165 nan 8.280 nan 0.000 0.487 157 F N 1.378 121.343 119.950 0.024 0.000 2.087 157 F HA -0.269 4.258 4.527 -0.000 0.000 0.299 157 F C 2.544 178.343 175.800 -0.001 0.000 1.100 157 F CA 1.332 59.337 58.000 0.008 0.000 1.226 157 F CB -0.670 38.328 39.000 -0.004 0.000 0.983 157 F HN -0.016 nan 8.300 nan 0.000 0.479 158 L N -0.196 121.184 121.223 0.262 0.000 1.976 158 L HA -0.213 4.127 4.340 -0.000 0.000 0.209 158 L C 2.529 179.395 176.870 -0.007 0.000 1.071 158 L CA 1.683 56.594 54.840 0.119 0.000 0.746 158 L CB -0.937 41.146 42.059 0.040 0.000 0.890 158 L HN 0.102 nan 8.230 nan 0.000 0.432 159 E N -0.048 120.138 120.200 -0.023 0.000 2.147 159 E HA -0.219 4.131 4.350 -0.000 0.000 0.199 159 E C 2.286 178.848 176.600 -0.064 0.000 1.005 159 E CA 1.721 58.090 56.400 -0.053 0.000 0.810 159 E CB -0.155 29.496 29.700 -0.082 0.000 0.736 159 E HN 0.445 nan 8.360 nan 0.000 0.460 160 S N 0.771 116.422 115.700 -0.082 0.000 2.345 160 S HA -0.103 4.367 4.470 -0.000 0.000 0.220 160 S C 2.148 176.647 174.600 -0.169 0.000 1.031 160 S CA 0.918 59.042 58.200 -0.127 0.000 0.996 160 S CB -0.283 62.806 63.200 -0.186 0.000 0.882 160 S HN 0.416 nan 8.310 nan 0.000 0.445 161 A N 2.323 125.002 122.820 -0.235 0.000 1.852 161 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 161 A C 2.087 179.574 177.584 -0.161 0.000 1.215 161 A CA 1.662 53.581 52.037 -0.197 0.000 0.641 161 A CB -1.255 17.672 19.000 -0.121 0.000 0.838 161 A HN 0.445 nan 8.150 nan 0.000 0.450 162 L N -0.657 120.471 121.223 -0.158 0.000 2.137 162 L HA -0.292 4.048 4.340 -0.000 0.000 0.213 162 L C 1.869 178.609 176.870 -0.217 0.000 1.085 162 L CA 2.702 57.404 54.840 -0.229 0.000 0.760 162 L CB -0.754 41.206 42.059 -0.165 0.000 0.893 162 L HN 0.466 nan 8.230 nan 0.000 0.434 163 D N -0.673 119.674 120.400 -0.089 0.000 2.183 163 D HA -0.140 4.500 4.640 -0.000 0.000 0.203 163 D C 1.884 178.210 176.300 0.044 0.000 0.969 163 D CA 0.888 54.900 54.000 0.019 0.000 0.842 163 D CB 0.218 41.015 40.800 -0.004 0.000 0.957 163 D HN 0.338 nan 8.370 nan 0.000 0.484 164 E N -0.275 119.899 120.200 -0.044 0.000 2.481 164 E HA 0.039 4.389 4.350 -0.000 0.000 0.198 164 E C 0.771 177.342 176.600 -0.048 0.000 1.027 164 E CA 0.090 56.492 56.400 0.002 0.000 0.900 164 E CB 0.458 30.138 29.700 -0.033 0.000 0.993 164 E HN 0.177 nan 8.360 nan 0.000 0.482 165 S N -0.039 115.522 115.700 -0.231 0.000 2.967 165 S HA 0.098 4.568 4.470 -0.000 0.000 0.254 165 S C 0.638 174.941 174.600 -0.495 0.000 1.089 165 S CA -0.130 57.897 58.200 -0.288 0.000 1.183 165 S CB -0.586 62.502 63.200 -0.187 0.000 0.848 165 S HN 0.036 nan 8.310 nan 0.000 0.477 166 F N 0.459 120.466 119.950 0.095 0.000 2.819 166 F HA 0.447 4.974 4.527 -0.000 0.000 0.325 166 F C 1.599 177.307 175.800 -0.153 0.000 1.041 166 F CA -0.374 57.628 58.000 0.003 0.000 1.184 166 F CB -0.026 39.118 39.000 0.240 0.000 1.019 166 F HN 0.390 nan 8.300 nan 0.000 0.590 167 G N 0.564 109.417 108.800 0.089 0.000 2.303 167 G HA2 -0.285 3.674 3.960 -0.000 0.000 0.260 167 G HA3 -0.285 3.674 3.960 -0.000 0.000 0.260 167 G C 0.306 175.174 174.900 -0.054 0.000 1.106 167 G CA 0.148 45.248 45.100 0.001 0.000 0.900 167 G HN 0.241 nan 8.290 nan 0.000 0.495 168 F N -0.298 119.671 119.950 0.030 0.000 2.208 168 F HA 0.240 4.767 4.527 -0.000 0.000 0.282 168 F C 2.729 178.472 175.800 -0.094 0.000 1.071 168 F CA 1.369 59.323 58.000 -0.077 0.000 1.228 168 F CB -0.474 38.441 39.000 -0.142 0.000 1.088 168 F HN 0.265 nan 8.300 nan 0.000 0.512 169 R N 0.556 121.147 120.500 0.151 0.000 2.143 169 R HA -0.314 4.026 4.340 -0.000 0.000 0.239 169 R C 2.084 178.469 176.300 0.142 0.000 1.126 169 R CA 2.657 58.813 56.100 0.094 0.000 0.927 169 R CB -0.545 29.799 30.300 0.074 0.000 0.860 169 R HN 0.213 nan 8.270 nan 0.000 0.433 170 Q N -0.793 119.081 119.800 0.124 0.000 2.112 170 Q HA -0.233 4.107 4.340 -0.000 0.000 0.206 170 Q C 2.025 178.117 176.000 0.153 0.000 0.987 170 Q CA 2.198 58.069 55.803 0.113 0.000 0.858 170 Q CB -0.545 28.242 28.738 0.082 0.000 0.905 170 Q HN 0.624 nan 8.270 nan 0.000 0.420 171 H N -0.974 118.162 119.070 0.109 0.000 2.489 171 H HA -0.093 4.463 4.556 -0.000 0.000 0.293 171 H C -0.056 175.496 175.328 0.373 0.000 1.066 171 H CA 0.942 57.090 56.048 0.167 0.000 1.305 171 H CB -0.011 29.811 29.762 0.101 0.000 1.386 171 H HN 0.377 nan 8.280 nan 0.000 0.551 172 Y N 0.321 120.635 120.300 0.023 0.000 2.928 172 Y HA 0.471 5.021 4.550 0.000 0.000 0.390 172 Y C 0.306 176.187 175.900 -0.031 0.000 1.101 172 Y CA -0.693 57.400 58.100 -0.012 0.000 1.777 172 Y CB -0.018 38.493 38.460 0.085 0.000 1.720 172 Y HN 0.285 nan 8.280 nan 0.000 0.484 173 A N 0.000 122.836 122.820 0.027 0.000 2.254 173 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 173 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 173 A CB 0.000 19.013 19.000 0.022 0.000 0.831 173 A HN 0.000 nan 8.150 nan 0.000 0.486