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 1veq_1_K DATA FIRST_RESID 3 DATA SEQUENCE SFTIPGLSDK KASDVADLLQ KQLSTYNDLH LTLKHVHWNV VGPNFIGVHE DATA SEQUENCE MIDPQVELVR GYADEVAERI ATLGKSPKGT PGAIIKDRTW DDYSVERDTV DATA SEQUENCE QAHLAALDLV YNGVIEDTRK SIEKLEDLDL VSQDLLIAHA GELEKFQWFV DATA SEQUENCE RAHLESAG 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.569 174.600 -0.051 0.000 1.055 3 S CA 0.000 58.140 58.200 -0.100 0.000 1.107 3 S CB 0.000 63.182 63.200 -0.030 0.000 0.593 4 F N 0.026 119.976 119.950 0.001 0.000 2.362 4 F HA 0.978 5.505 4.527 0.000 0.000 0.340 4 F C 0.271 176.072 175.800 0.001 0.000 1.088 4 F CA -0.528 57.473 58.000 0.001 0.000 1.096 4 F CB 0.575 39.576 39.000 0.002 0.000 1.486 4 F HN 0.186 nan 8.300 nan 0.000 0.500 5 T N -0.133 114.671 114.554 0.417 0.000 2.886 5 T HA 0.362 4.712 4.350 0.000 0.000 0.341 5 T C -1.462 173.361 174.700 0.205 0.000 1.839 5 T CA -0.814 61.432 62.100 0.244 0.000 1.052 5 T CB 0.491 69.403 68.868 0.072 0.000 1.715 5 T HN 0.652 nan 8.240 nan 0.000 0.504 6 I N 3.965 124.623 120.570 0.147 0.000 2.821 6 I HA 0.178 4.348 4.170 0.000 0.000 0.294 6 I C -1.917 174.237 176.117 0.062 0.000 1.210 6 I CA -1.067 60.287 61.300 0.090 0.000 1.430 6 I CB 0.204 38.243 38.000 0.065 0.000 1.356 6 I HN 0.399 nan 8.210 nan 0.000 0.563 7 P HA 0.196 nan 4.420 nan 0.000 0.263 7 P C 0.677 177.992 177.300 0.024 0.000 1.345 7 P CA 0.480 63.599 63.100 0.032 0.000 1.119 7 P CB 0.183 31.896 31.700 0.022 0.000 1.363 8 G N 1.983 110.797 108.800 0.023 0.000 2.870 8 G HA2 -0.089 3.871 3.960 0.000 0.000 0.216 8 G HA3 -0.089 3.871 3.960 0.000 0.000 0.216 8 G C -0.438 174.471 174.900 0.015 0.000 0.973 8 G CA -0.526 44.584 45.100 0.017 0.000 0.807 8 G HN 0.391 nan 8.290 nan 0.000 0.573 9 L N 2.668 123.903 121.223 0.019 0.000 2.362 9 L HA 0.575 4.915 4.340 0.000 0.000 0.275 9 L C 0.715 177.592 176.870 0.012 0.000 0.998 9 L CA -0.887 53.961 54.840 0.014 0.000 0.820 9 L CB 2.079 44.148 42.059 0.017 0.000 1.270 9 L HN 0.312 nan 8.230 nan 0.000 0.415 10 S N -0.190 115.513 115.700 0.005 0.000 2.533 10 S HA 0.034 4.504 4.470 0.000 0.000 0.282 10 S C 0.472 175.070 174.600 -0.003 0.000 1.304 10 S CA -0.688 57.513 58.200 0.001 0.000 1.063 10 S CB 0.949 64.148 63.200 -0.002 0.000 0.881 10 S HN 0.606 nan 8.310 nan 0.000 0.493 11 D N 1.128 121.526 120.400 -0.005 0.000 2.362 11 D HA -0.125 4.515 4.640 0.000 0.000 0.215 11 D C 1.664 177.952 176.300 -0.020 0.000 0.978 11 D CA 1.102 55.093 54.000 -0.015 0.000 0.921 11 D CB 0.118 40.907 40.800 -0.017 0.000 0.895 11 D HN 0.530 nan 8.370 nan 0.000 0.494 12 K N 0.924 121.315 120.400 -0.016 0.000 2.121 12 K HA 0.019 4.339 4.320 0.000 0.000 0.203 12 K C 1.659 178.248 176.600 -0.017 0.000 1.041 12 K CA 0.662 56.938 56.287 -0.018 0.000 0.969 12 K CB 0.104 32.595 32.500 -0.015 0.000 0.799 12 K HN -0.027 nan 8.250 nan 0.000 0.456 13 K N 0.732 121.125 120.400 -0.013 0.000 2.063 13 K HA -0.110 4.210 4.320 0.000 0.000 0.208 13 K C 2.216 178.809 176.600 -0.013 0.000 1.048 13 K CA 1.452 57.732 56.287 -0.012 0.000 0.928 13 K CB -0.204 32.291 32.500 -0.007 0.000 0.713 13 K HN 0.205 nan 8.250 nan 0.000 0.442 14 A N 0.913 123.727 122.820 -0.011 0.000 1.873 14 A HA -0.243 4.077 4.320 0.000 0.000 0.218 14 A C 2.236 179.807 177.584 -0.022 0.000 1.193 14 A CA 2.297 54.327 52.037 -0.011 0.000 0.629 14 A CB -0.928 18.067 19.000 -0.009 0.000 0.826 14 A HN 0.299 nan 8.150 nan 0.000 0.447 15 S N -0.799 114.883 115.700 -0.029 0.000 2.419 15 S HA -0.163 4.307 4.470 0.000 0.000 0.233 15 S C 1.595 176.176 174.600 -0.031 0.000 1.016 15 S CA 1.592 59.771 58.200 -0.035 0.000 0.974 15 S CB -0.521 62.656 63.200 -0.039 0.000 0.786 15 S HN 0.542 nan 8.310 nan 0.000 0.492 16 D N 0.375 120.759 120.400 -0.027 0.000 2.183 16 D HA 0.001 4.641 4.640 0.000 0.000 0.203 16 D C 1.940 178.223 176.300 -0.028 0.000 0.969 16 D CA 0.666 54.649 54.000 -0.027 0.000 0.842 16 D CB -0.180 40.606 40.800 -0.024 0.000 0.957 16 D HN 0.275 nan 8.370 nan 0.000 0.484 17 V N 1.037 120.936 119.914 -0.025 0.000 2.323 17 V HA -0.183 3.937 4.120 0.000 0.000 0.244 17 V C 2.488 178.566 176.094 -0.027 0.000 1.041 17 V CA 1.576 63.861 62.300 -0.025 0.000 1.025 17 V CB -0.783 31.029 31.823 -0.017 0.000 0.656 17 V HN 0.161 nan 8.190 nan 0.000 0.451 18 A N 0.018 122.823 122.820 -0.025 0.000 1.869 18 A HA -0.346 3.974 4.320 0.000 0.000 0.218 18 A C 2.080 179.644 177.584 -0.034 0.000 1.203 18 A CA 2.322 54.343 52.037 -0.026 0.000 0.638 18 A CB -0.965 18.017 19.000 -0.030 0.000 0.831 18 A HN 0.533 nan 8.150 nan 0.000 0.450 19 D N -0.443 119.934 120.400 -0.037 0.000 2.172 19 D HA -0.170 4.470 4.640 0.000 0.000 0.196 19 D C 1.918 178.187 176.300 -0.051 0.000 0.999 19 D CA 1.343 55.317 54.000 -0.043 0.000 0.856 19 D CB -0.197 40.578 40.800 -0.042 0.000 0.934 19 D HN 0.468 nan 8.370 nan 0.000 0.453 20 L N 0.222 121.416 121.223 -0.049 0.000 2.027 20 L HA -0.139 4.201 4.340 0.000 0.000 0.206 20 L C 2.610 179.437 176.870 -0.071 0.000 1.074 20 L CA 0.613 55.419 54.840 -0.058 0.000 0.745 20 L CB -0.193 41.836 42.059 -0.051 0.000 0.898 20 L HN 0.049 nan 8.230 nan 0.000 0.433 21 L N -1.067 120.120 121.223 -0.060 0.000 2.027 21 L HA -0.225 4.115 4.340 0.000 0.000 0.206 21 L C 2.584 179.412 176.870 -0.071 0.000 1.074 21 L CA 0.927 55.727 54.840 -0.065 0.000 0.745 21 L CB -0.711 41.330 42.059 -0.030 0.000 0.898 21 L HN 0.280 nan 8.230 nan 0.000 0.433 22 Q N 1.099 120.869 119.800 -0.051 0.000 2.242 22 Q HA -0.282 4.058 4.340 0.000 0.000 0.211 22 Q C 2.025 177.982 176.000 -0.071 0.000 0.992 22 Q CA 1.983 57.758 55.803 -0.047 0.000 0.889 22 Q CB -0.222 28.492 28.738 -0.040 0.000 0.913 22 Q HN 0.372 nan 8.270 nan 0.000 0.422 23 K N -0.952 119.393 120.400 -0.092 0.000 2.007 23 K HA -0.187 4.133 4.320 0.000 0.000 0.206 23 K C 2.143 178.653 176.600 -0.150 0.000 1.047 23 K CA 1.234 57.451 56.287 -0.117 0.000 0.937 23 K CB -0.122 32.308 32.500 -0.117 0.000 0.718 23 K HN 0.163 nan 8.250 nan 0.000 0.438 24 Q N 1.331 121.015 119.800 -0.193 0.000 2.077 24 Q HA -0.195 4.145 4.340 0.000 0.000 0.206 24 Q C 2.050 177.767 176.000 -0.472 0.000 0.989 24 Q CA 1.904 57.485 55.803 -0.369 0.000 0.853 24 Q CB -0.403 28.105 28.738 -0.384 0.000 0.907 24 Q HN 0.445 nan 8.270 nan 0.000 0.418 25 L N -0.530 120.549 121.223 -0.240 0.000 1.990 25 L HA -0.256 4.084 4.340 0.000 0.000 0.213 25 L C 2.107 178.973 176.870 -0.005 0.000 1.072 25 L CA 2.078 56.875 54.840 -0.072 0.000 0.755 25 L CB -0.478 41.592 42.059 0.017 0.000 0.889 25 L HN 0.188 nan 8.230 nan 0.000 0.432 26 S N -0.943 114.741 115.700 -0.026 0.000 2.399 26 S HA -0.177 4.293 4.470 0.000 0.000 0.231 26 S C 1.758 176.402 174.600 0.073 0.000 1.022 26 S CA 1.615 59.824 58.200 0.015 0.000 0.983 26 S CB -0.430 62.752 63.200 -0.030 0.000 0.803 26 S HN 0.593 nan 8.310 nan 0.000 0.480 27 T N 1.203 115.778 114.554 0.037 0.000 2.708 27 T HA -0.092 4.258 4.350 0.000 0.000 0.266 27 T C 1.444 176.277 174.700 0.223 0.000 1.037 27 T CA 1.303 63.526 62.100 0.205 0.000 1.146 27 T CB -0.501 68.429 68.868 0.102 0.000 0.865 27 T HN 0.533 nan 8.240 nan 0.000 0.435 28 Y N 1.760 122.133 120.300 0.121 0.000 2.114 28 Y HA -0.164 4.386 4.550 0.000 0.000 0.284 28 Y C 2.866 178.819 175.900 0.088 0.000 1.143 28 Y CA 0.379 58.545 58.100 0.110 0.000 1.135 28 Y CB -0.294 38.265 38.460 0.165 0.000 0.980 28 Y HN 0.155 nan 8.280 nan 0.000 0.499 29 N N 0.576 119.425 118.700 0.248 0.000 2.091 29 N HA -0.232 4.508 4.740 0.000 0.000 0.193 29 N C 1.330 176.696 175.510 -0.240 0.000 1.021 29 N CA 1.940 54.979 53.050 -0.018 0.000 0.862 29 N CB -0.644 37.877 38.487 0.057 0.000 1.018 29 N HN 0.473 nan 8.380 nan 0.000 0.429 30 D N 0.274 120.666 120.400 -0.013 0.000 2.077 30 D HA -0.101 4.539 4.640 0.000 0.000 0.196 30 D C 2.076 178.313 176.300 -0.106 0.000 0.986 30 D CA 0.458 54.457 54.000 -0.002 0.000 0.829 30 D CB -0.175 40.759 40.800 0.224 0.000 0.983 30 D HN 0.034 nan 8.370 nan 0.000 0.453 31 L N 0.740 121.926 121.223 -0.062 0.000 1.951 31 L HA -0.267 4.073 4.340 0.000 0.000 0.222 31 L C 2.379 179.189 176.870 -0.100 0.000 1.078 31 L CA 2.859 57.633 54.840 -0.110 0.000 0.778 31 L CB -1.523 40.495 42.059 -0.067 0.000 0.893 31 L HN 0.443 nan 8.230 nan 0.000 0.436 32 H N -1.534 117.500 119.070 -0.060 0.000 2.457 32 H HA -0.143 4.413 4.556 0.000 0.000 0.297 32 H C 1.970 177.234 175.328 -0.106 0.000 1.092 32 H CA 2.032 58.016 56.048 -0.106 0.000 1.309 32 H CB -0.785 28.919 29.762 -0.096 0.000 1.382 32 H HN 0.463 nan 8.280 nan 0.000 0.535 33 L N -0.067 120.899 121.223 -0.428 0.000 2.109 33 L HA -0.096 4.244 4.340 0.000 0.000 0.207 33 L C 2.171 178.980 176.870 -0.100 0.000 1.086 33 L CA 1.531 56.245 54.840 -0.209 0.000 0.760 33 L CB -0.288 41.632 42.059 -0.231 0.000 0.910 33 L HN 0.426 nan 8.230 nan 0.000 0.437 34 T N -0.073 114.397 114.554 -0.141 0.000 2.777 34 T HA -0.122 4.228 4.350 0.000 0.000 0.266 34 T C 1.953 176.530 174.700 -0.206 0.000 1.040 34 T CA 0.656 62.660 62.100 -0.160 0.000 1.141 34 T CB -0.042 68.690 68.868 -0.227 0.000 0.868 34 T HN 0.041 nan 8.240 nan 0.000 0.444 35 L N 1.102 122.209 121.223 -0.193 0.000 1.990 35 L HA -0.111 4.229 4.340 0.000 0.000 0.213 35 L C 2.478 179.177 176.870 -0.285 0.000 1.072 35 L CA 1.900 56.616 54.840 -0.207 0.000 0.755 35 L CB -1.054 40.895 42.059 -0.184 0.000 0.889 35 L HN 0.186 nan 8.230 nan 0.000 0.432 36 K N -1.112 119.072 120.400 -0.360 0.000 2.147 36 K HA -0.216 4.104 4.320 0.000 0.000 0.205 36 K C 2.150 178.206 176.600 -0.907 0.000 1.049 36 K CA 1.074 56.926 56.287 -0.725 0.000 0.936 36 K CB -0.248 31.806 32.500 -0.744 0.000 0.722 36 K HN 0.324 nan 8.250 nan 0.000 0.446 37 H N -0.396 118.411 119.070 -0.439 0.000 2.319 37 H HA -0.111 4.445 4.556 0.000 0.000 0.299 37 H C 1.789 177.102 175.328 -0.025 0.000 1.092 37 H CA 2.161 58.200 56.048 -0.017 0.000 1.302 37 H CB -0.285 29.522 29.762 0.074 0.000 1.373 37 H HN 0.059 nan 8.280 nan 0.000 0.497 38 V N -0.481 119.299 119.914 -0.223 0.000 2.548 38 V HA -0.157 3.963 4.120 0.000 0.000 0.249 38 V C 2.308 178.265 176.094 -0.229 0.000 1.055 38 V CA 2.364 64.433 62.300 -0.384 0.000 1.065 38 V CB -0.881 30.693 31.823 -0.415 0.000 0.681 38 V HN 0.625 nan 8.190 nan 0.000 0.462 39 H N -0.784 118.081 119.070 -0.341 0.000 2.460 39 H HA -0.188 4.368 4.556 -0.000 0.000 0.297 39 H C 1.777 177.118 175.328 0.022 0.000 1.103 39 H CA 2.706 58.588 56.048 -0.277 0.000 1.292 39 H CB -0.189 29.228 29.762 -0.576 0.000 1.376 39 H HN 0.647 nan 8.280 nan 0.000 0.531 40 W N -0.080 121.206 121.300 -0.023 0.000 2.630 40 W HA 0.159 4.819 4.660 -0.000 0.000 0.275 40 W C 1.035 177.493 176.519 -0.101 0.000 1.192 40 W CA 0.085 57.386 57.345 -0.073 0.000 1.410 40 W CB -0.466 28.960 29.460 -0.057 0.000 1.075 40 W HN 0.234 nan 8.180 nan 0.000 0.581 41 N N 0.865 119.605 118.700 0.067 0.000 2.313 41 N HA 0.061 4.801 4.740 0.000 0.000 0.207 41 N C -0.001 175.560 175.510 0.085 0.000 1.141 41 N CA 0.277 53.347 53.050 0.033 0.000 0.830 41 N CB 0.805 39.300 38.487 0.013 0.000 1.008 41 N HN -0.192 nan 8.380 nan 0.000 0.481 42 V N 1.461 121.412 119.914 0.062 0.000 2.607 42 V HA 0.385 4.505 4.120 0.000 0.000 0.289 42 V C 0.438 176.601 176.094 0.116 0.000 1.053 42 V CA -0.636 61.778 62.300 0.189 0.000 0.996 42 V CB 1.536 33.502 31.823 0.238 0.000 0.995 42 V HN 0.088 nan 8.190 nan 0.000 0.476 43 V N 1.311 121.288 119.914 0.106 0.000 3.048 43 V HA 1.120 5.240 4.120 0.000 0.000 0.303 43 V C -0.260 175.861 176.094 0.046 0.000 1.214 43 V CA 0.213 62.474 62.300 -0.066 0.000 0.984 43 V CB 1.407 33.157 31.823 -0.122 0.000 1.054 43 V HN 1.419 nan 8.190 nan 0.000 0.430 44 G N 2.953 111.775 108.800 0.036 0.000 2.333 44 G HA2 0.511 4.471 3.960 0.000 0.000 0.288 44 G HA3 0.511 4.471 3.960 0.000 0.000 0.288 44 G C -2.932 172.021 174.900 0.089 0.000 1.286 44 G CA 0.260 45.403 45.100 0.071 0.000 0.865 44 G HN 0.574 nan 8.290 nan 0.000 0.506 45 P HA 0.106 nan 4.420 nan 0.000 0.217 45 P C 0.834 178.193 177.300 0.098 0.000 1.154 45 P CA 1.018 64.160 63.100 0.071 0.000 0.841 45 P CB 0.110 31.837 31.700 0.045 0.000 0.790 46 N N -0.276 118.488 118.700 0.106 0.000 2.558 46 N HA 0.004 4.744 4.740 0.000 0.000 0.281 46 N C 0.813 176.400 175.510 0.128 0.000 1.219 46 N CA -0.433 52.674 53.050 0.095 0.000 0.942 46 N CB -0.762 37.770 38.487 0.074 0.000 1.241 46 N HN 0.033 nan 8.380 nan 0.000 0.511 47 F N 2.046 122.006 119.950 0.016 0.000 2.000 47 F HA -0.202 4.325 4.527 0.000 0.000 0.296 47 F C 1.895 177.713 175.800 0.031 0.000 1.159 47 F CA 1.288 59.294 58.000 0.011 0.000 1.183 47 F CB -0.359 38.627 39.000 -0.025 0.000 0.959 47 F HN -0.024 nan 8.300 nan 0.000 0.490 48 I N 1.368 121.599 120.570 -0.566 0.000 2.103 48 I HA -0.364 3.806 4.170 0.000 0.000 0.241 48 I C 2.801 178.735 176.117 -0.305 0.000 1.036 48 I CA 1.924 62.876 61.300 -0.580 0.000 1.300 48 I CB -2.159 35.706 38.000 -0.226 0.000 1.010 48 I HN 0.463 nan 8.210 nan 0.000 0.406 49 G N 0.585 109.294 108.800 -0.152 0.000 2.766 49 G HA2 -0.318 3.642 3.960 0.000 0.000 0.222 49 G HA3 -0.318 3.642 3.960 0.000 0.000 0.222 49 G C 1.771 176.597 174.900 -0.122 0.000 1.225 49 G CA 1.947 46.993 45.100 -0.090 0.000 0.784 49 G HN 0.323 nan 8.290 nan 0.000 0.631 50 V N 0.618 120.461 119.914 -0.118 0.000 2.237 50 V HA -0.195 3.925 4.120 0.000 0.000 0.245 50 V C 2.368 178.388 176.094 -0.124 0.000 1.046 50 V CA 2.538 64.745 62.300 -0.154 0.000 1.007 50 V CB -0.967 30.786 31.823 -0.116 0.000 0.638 50 V HN 0.663 nan 8.190 nan 0.000 0.445 51 H N 0.582 119.489 119.070 -0.272 0.000 2.304 51 H HA -0.291 4.265 4.556 -0.000 0.000 0.287 51 H C 2.267 177.559 175.328 -0.061 0.000 1.112 51 H CA 2.729 58.629 56.048 -0.246 0.000 1.200 51 H CB -0.128 29.191 29.762 -0.739 0.000 1.349 51 H HN 0.527 nan 8.280 nan 0.000 0.477 52 E N -0.778 119.302 120.200 -0.201 0.000 2.158 52 E HA -0.115 4.235 4.350 0.000 0.000 0.191 52 E C 2.322 178.810 176.600 -0.188 0.000 0.982 52 E CA 0.683 56.964 56.400 -0.197 0.000 0.823 52 E CB -0.092 29.536 29.700 -0.120 0.000 0.766 52 E HN 0.593 nan 8.360 nan 0.000 0.468 53 M N 0.460 119.954 119.600 -0.176 0.000 2.279 53 M HA -0.157 4.323 4.480 0.000 0.000 0.264 53 M C 1.543 177.790 176.300 -0.090 0.000 1.062 53 M CA 1.373 56.565 55.300 -0.181 0.000 1.099 53 M CB 0.052 32.504 32.600 -0.247 0.000 1.394 53 M HN 0.111 nan 8.290 nan 0.000 0.426 54 I N -0.440 120.065 120.570 -0.108 0.000 2.333 54 I HA -0.224 3.946 4.170 0.000 0.000 0.246 54 I C 1.906 177.859 176.117 -0.273 0.000 1.106 54 I CA 0.607 61.839 61.300 -0.114 0.000 1.411 54 I CB -0.778 37.142 38.000 -0.132 0.000 1.082 54 I HN 0.220 nan 8.210 nan 0.000 0.420 55 D N 1.500 121.667 120.400 -0.389 0.000 2.160 55 D HA -0.191 4.449 4.640 0.000 0.000 0.189 55 D C -0.354 175.768 176.300 -0.296 0.000 1.003 55 D CA 1.994 55.735 54.000 -0.432 0.000 0.846 55 D CB -1.528 39.031 40.800 -0.402 0.000 0.949 55 D HN 0.212 nan 8.370 nan 0.000 0.446 56 P HA -0.148 nan 4.420 nan 0.000 0.215 56 P C 1.406 178.585 177.300 -0.201 0.000 1.157 56 P CA 1.737 64.735 63.100 -0.170 0.000 0.874 56 P CB -0.045 31.594 31.700 -0.102 0.000 0.790 57 Q N -0.308 119.358 119.800 -0.223 0.000 2.234 57 Q HA -0.118 4.222 4.340 0.000 0.000 0.206 57 Q C 1.745 177.531 176.000 -0.357 0.000 0.980 57 Q CA 1.508 57.094 55.803 -0.363 0.000 0.869 57 Q CB -1.089 27.124 28.738 -0.876 0.000 0.912 57 Q HN 0.035 nan 8.270 nan 0.000 0.436 58 V N 0.295 120.011 119.914 -0.329 0.000 2.256 58 V HA -0.135 3.985 4.120 0.000 0.000 0.240 58 V C 2.067 177.976 176.094 -0.308 0.000 1.036 58 V CA 1.780 63.903 62.300 -0.296 0.000 1.008 58 V CB -0.538 31.092 31.823 -0.322 0.000 0.648 58 V HN 0.337 nan 8.190 nan 0.000 0.453 59 E N -0.147 119.876 120.200 -0.295 0.000 2.396 59 E HA -0.211 4.139 4.350 0.000 0.000 0.200 59 E C 1.876 178.278 176.600 -0.330 0.000 1.023 59 E CA 0.983 57.214 56.400 -0.282 0.000 0.857 59 E CB -0.037 29.526 29.700 -0.227 0.000 0.775 59 E HN 0.388 nan 8.360 nan 0.000 0.525 60 L N -0.555 120.447 121.223 -0.368 0.000 2.221 60 L HA -0.031 4.309 4.340 0.000 0.000 0.202 60 L C 2.150 178.585 176.870 -0.726 0.000 1.074 60 L CA 0.908 55.436 54.840 -0.521 0.000 0.795 60 L CB -0.316 41.500 42.059 -0.405 0.000 0.960 60 L HN -0.165 nan 8.230 nan 0.000 0.458 61 V N 0.303 119.943 119.914 -0.455 0.000 2.427 61 V HA -0.212 3.908 4.120 0.000 0.000 0.248 61 V C 2.744 178.642 176.094 -0.327 0.000 1.051 61 V CA 1.878 63.976 62.300 -0.337 0.000 1.048 61 V CB -0.771 30.953 31.823 -0.165 0.000 0.666 61 V HN 0.470 nan 8.190 nan 0.000 0.456 62 R N 0.292 120.558 120.500 -0.391 0.000 2.152 62 R HA -0.113 4.227 4.340 0.000 0.000 0.232 62 R C 2.246 178.367 176.300 -0.298 0.000 1.117 62 R CA 1.359 57.201 56.100 -0.430 0.000 0.981 62 R CB -0.498 29.462 30.300 -0.566 0.000 0.870 62 R HN 0.562 nan 8.270 nan 0.000 0.451 63 G N -0.498 108.058 108.800 -0.405 0.000 2.422 63 G HA2 -0.236 3.724 3.960 0.000 0.000 0.218 63 G HA3 -0.236 3.724 3.960 0.000 0.000 0.218 63 G C 0.747 175.454 174.900 -0.322 0.000 1.140 63 G CA 0.355 45.216 45.100 -0.398 0.000 0.775 63 G HN 0.323 nan 8.290 nan 0.000 0.545 64 Y N 1.075 121.189 120.300 -0.310 0.000 2.561 64 Y HA 0.339 4.889 4.550 0.000 0.000 0.291 64 Y C 2.763 178.698 175.900 0.060 0.000 1.141 64 Y CA -0.316 57.593 58.100 -0.318 0.000 1.303 64 Y CB -0.422 37.499 38.460 -0.898 0.000 1.015 64 Y HN 0.267 nan 8.280 nan 0.000 0.547 65 A N 0.246 123.169 122.820 0.173 0.000 1.832 65 A HA -0.193 4.127 4.320 0.000 0.000 0.214 65 A C 1.967 179.654 177.584 0.172 0.000 1.204 65 A CA 1.779 53.969 52.037 0.255 0.000 0.606 65 A CB -1.019 18.088 19.000 0.178 0.000 0.849 65 A HN 0.345 nan 8.150 nan 0.000 0.445 66 D N -0.609 119.839 120.400 0.080 0.000 2.149 66 D HA -0.210 4.430 4.640 0.000 0.000 0.194 66 D C 1.884 178.242 176.300 0.096 0.000 1.001 66 D CA 1.860 55.898 54.000 0.063 0.000 0.849 66 D CB -0.161 40.647 40.800 0.013 0.000 0.939 66 D HN 0.609 nan 8.370 nan 0.000 0.449 67 E N -0.771 119.504 120.200 0.125 0.000 2.038 67 E HA -0.171 4.179 4.350 0.000 0.000 0.195 67 E C 2.249 178.966 176.600 0.194 0.000 1.000 67 E CA 1.308 57.811 56.400 0.171 0.000 0.803 67 E CB 0.048 29.898 29.700 0.250 0.000 0.750 67 E HN 0.162 nan 8.360 nan 0.000 0.448 68 V N 1.129 121.199 119.914 0.260 0.000 2.261 68 V HA -0.292 3.828 4.120 0.000 0.000 0.246 68 V C 2.339 178.510 176.094 0.128 0.000 1.047 68 V CA 1.898 64.322 62.300 0.206 0.000 1.015 68 V CB -0.892 31.081 31.823 0.250 0.000 0.642 68 V HN 0.379 nan 8.190 nan 0.000 0.446 69 A N -0.198 122.698 122.820 0.126 0.000 1.859 69 A HA -0.295 4.025 4.320 0.000 0.000 0.217 69 A C 2.129 179.759 177.584 0.078 0.000 1.198 69 A CA 2.117 54.207 52.037 0.088 0.000 0.629 69 A CB -0.746 18.305 19.000 0.086 0.000 0.830 69 A HN 0.622 nan 8.150 nan 0.000 0.446 70 E N -1.181 119.067 120.200 0.080 0.000 2.273 70 E HA -0.260 4.090 4.350 0.000 0.000 0.198 70 E C 2.136 178.781 176.600 0.074 0.000 1.002 70 E CA 1.288 57.730 56.400 0.071 0.000 0.828 70 E CB -0.113 29.625 29.700 0.063 0.000 0.747 70 E HN 0.514 nan 8.360 nan 0.000 0.491 71 R N 1.081 121.629 120.500 0.079 0.000 2.080 71 R HA -0.009 4.331 4.340 0.000 0.000 0.222 71 R C 1.980 178.318 176.300 0.063 0.000 1.107 71 R CA 0.888 57.031 56.100 0.071 0.000 0.980 71 R CB -0.326 30.016 30.300 0.070 0.000 0.879 71 R HN 0.098 nan 8.270 nan 0.000 0.439 72 I N 0.721 121.323 120.570 0.055 0.000 2.127 72 I HA -0.278 3.892 4.170 0.000 0.000 0.241 72 I C 2.319 178.464 176.117 0.047 0.000 1.075 72 I CA 1.559 62.882 61.300 0.038 0.000 1.334 72 I CB -0.591 37.425 38.000 0.027 0.000 1.040 72 I HN 0.315 nan 8.210 nan 0.000 0.405 73 A N 0.535 123.392 122.820 0.062 0.000 1.917 73 A HA -0.246 4.074 4.320 0.000 0.000 0.219 73 A C 2.357 180.033 177.584 0.155 0.000 1.182 73 A CA 2.637 54.727 52.037 0.087 0.000 0.633 73 A CB -1.232 17.823 19.000 0.092 0.000 0.819 73 A HN 0.455 nan 8.150 nan 0.000 0.448 74 T N 0.472 115.112 114.554 0.143 0.000 2.759 74 T HA -0.123 4.227 4.350 0.000 0.000 0.269 74 T C 1.741 176.585 174.700 0.240 0.000 1.042 74 T CA 1.469 63.679 62.100 0.183 0.000 1.140 74 T CB -0.374 68.559 68.868 0.108 0.000 0.864 74 T HN 0.393 nan 8.240 nan 0.000 0.455 75 L N -0.149 121.153 121.223 0.130 0.000 2.141 75 L HA 0.074 4.414 4.340 0.000 0.000 0.209 75 L C 2.375 179.245 176.870 0.000 0.000 1.094 75 L CA 1.315 56.203 54.840 0.080 0.000 0.763 75 L CB -0.394 41.681 42.059 0.027 0.000 0.908 75 L HN 0.611 nan 8.230 nan 0.000 0.437 76 G N -1.863 106.885 108.800 -0.087 0.000 2.905 76 G HA2 -0.197 3.763 3.960 0.000 0.000 0.196 76 G HA3 -0.197 3.763 3.960 0.000 0.000 0.196 76 G C 0.500 175.245 174.900 -0.259 0.000 1.044 76 G CA 0.001 44.858 45.100 -0.404 0.000 0.778 76 G HN 0.336 nan 8.290 nan 0.000 0.474 77 K N 0.565 120.887 120.400 -0.130 0.000 2.136 77 K HA 0.791 5.111 4.320 0.000 0.000 0.237 77 K C 0.521 177.088 176.600 -0.054 0.000 1.048 77 K CA 0.662 56.896 56.287 -0.089 0.000 0.880 77 K CB 0.401 32.866 32.500 -0.059 0.000 1.105 77 K HN 1.317 nan 8.250 nan 0.000 0.507 78 S N 1.511 117.189 115.700 -0.037 0.000 2.566 78 S HA 0.532 5.002 4.470 0.000 0.000 0.324 78 S C -2.570 172.028 174.600 -0.002 0.000 1.081 78 S CA -1.596 56.596 58.200 -0.013 0.000 1.105 78 S CB 0.525 63.717 63.200 -0.014 0.000 0.981 78 S HN 0.528 nan 8.310 nan 0.000 0.464 79 P HA 0.159 nan 4.420 nan 0.000 0.266 79 P C -0.944 176.366 177.300 0.016 0.000 1.193 79 P CA 0.033 63.143 63.100 0.017 0.000 0.770 79 P CB 0.342 32.062 31.700 0.034 0.000 0.836 80 K N 1.305 121.713 120.400 0.014 0.000 2.502 80 K HA 0.558 4.878 4.320 0.000 0.000 0.254 80 K C -0.035 176.579 176.600 0.023 0.000 0.947 80 K CA -0.465 55.830 56.287 0.013 0.000 0.834 80 K CB 1.493 33.993 32.500 0.001 0.000 1.112 80 K HN 0.633 nan 8.250 nan 0.000 0.427 81 G N 2.186 111.006 108.800 0.034 0.000 4.683 81 G HA2 0.056 4.016 3.960 0.000 0.000 0.273 81 G HA3 0.056 4.016 3.960 0.000 0.000 0.273 81 G C -0.011 174.917 174.900 0.048 0.000 1.065 81 G CA -0.302 44.827 45.100 0.048 0.000 0.837 81 G HN 0.552 nan 8.290 nan 0.000 0.526 82 T N -2.132 112.443 114.554 0.034 0.000 2.902 82 T HA 0.464 4.814 4.350 0.000 0.000 0.280 82 T C -1.496 173.222 174.700 0.031 0.000 0.992 82 T CA -1.604 60.516 62.100 0.033 0.000 1.015 82 T CB 2.380 71.263 68.868 0.024 0.000 1.044 82 T HN -0.170 nan 8.240 nan 0.000 0.520 83 P HA -0.058 nan 4.420 nan 0.000 0.217 83 P C 1.685 178.998 177.300 0.023 0.000 1.148 83 P CA 1.265 64.383 63.100 0.031 0.000 0.828 83 P CB -0.328 31.392 31.700 0.033 0.000 0.783 84 G N 0.309 109.119 108.800 0.017 0.000 2.556 84 G HA2 -0.220 3.740 3.960 0.000 0.000 0.215 84 G HA3 -0.220 3.740 3.960 0.000 0.000 0.215 84 G C 1.698 176.599 174.900 0.001 0.000 1.258 84 G CA 1.085 46.190 45.100 0.009 0.000 0.811 84 G HN 0.284 nan 8.290 nan 0.000 0.557 85 A N 0.746 123.567 122.820 0.001 0.000 1.954 85 A HA -0.234 4.086 4.320 0.000 0.000 0.222 85 A C 2.403 179.977 177.584 -0.015 0.000 1.199 85 A CA 2.071 54.103 52.037 -0.008 0.000 0.657 85 A CB -0.591 18.408 19.000 -0.002 0.000 0.823 85 A HN 0.635 nan 8.150 nan 0.000 0.463 86 I N -1.220 119.350 120.570 -0.000 0.000 2.142 86 I HA -0.214 3.956 4.170 0.000 0.000 0.240 86 I C 2.189 178.298 176.117 -0.014 0.000 1.078 86 I CA 2.213 63.514 61.300 0.001 0.000 1.343 86 I CB -0.178 37.839 38.000 0.029 0.000 1.046 86 I HN 0.331 nan 8.210 nan 0.000 0.405 87 I N 1.378 121.948 120.570 0.000 0.000 2.657 87 I HA -0.302 3.868 4.170 0.000 0.000 0.261 87 I C 2.244 178.335 176.117 -0.044 0.000 1.212 87 I CA 1.678 62.976 61.300 -0.004 0.000 1.453 87 I CB -0.720 37.287 38.000 0.011 0.000 1.092 87 I HN 0.306 nan 8.210 nan 0.000 0.452 88 K N -0.162 120.207 120.400 -0.052 0.000 2.078 88 K HA -0.086 4.234 4.320 0.000 0.000 0.203 88 K C 1.717 178.251 176.600 -0.110 0.000 1.043 88 K CA 1.065 57.312 56.287 -0.068 0.000 0.960 88 K CB -0.159 32.312 32.500 -0.048 0.000 0.761 88 K HN 0.194 nan 8.250 nan 0.000 0.448 89 D N 1.537 121.868 120.400 -0.115 0.000 2.218 89 D HA -0.126 4.514 4.640 0.000 0.000 0.204 89 D C 0.595 176.734 176.300 -0.268 0.000 0.976 89 D CA 0.772 54.679 54.000 -0.155 0.000 0.853 89 D CB -0.067 40.660 40.800 -0.123 0.000 0.939 89 D HN 0.375 nan 8.370 nan 0.000 0.481 90 R N 0.809 121.108 120.500 -0.334 0.000 2.641 90 R HA 0.237 4.577 4.340 0.000 0.000 0.269 90 R C 0.149 176.033 176.300 -0.693 0.000 1.074 90 R CA 0.083 55.767 56.100 -0.695 0.000 1.133 90 R CB 0.150 30.052 30.300 -0.664 0.000 1.029 90 R HN -0.143 nan 8.270 nan 0.000 0.488 91 T N -0.482 113.460 114.554 -1.020 0.000 3.393 91 T HA 0.363 4.713 4.350 0.000 0.000 0.255 91 T C -0.913 173.613 174.700 -0.290 0.000 1.008 91 T CA -0.802 60.987 62.100 -0.518 0.000 1.053 91 T CB -0.664 67.998 68.868 -0.343 0.000 1.120 91 T HN 0.748 nan 8.240 nan 0.000 0.538 92 W N -0.743 120.562 121.300 0.008 0.000 2.874 92 W HA 0.738 5.399 4.660 0.000 0.000 0.403 92 W C -1.914 174.617 176.519 0.020 0.000 1.144 92 W CA -1.102 56.254 57.345 0.018 0.000 1.175 92 W CB 0.099 29.576 29.460 0.028 0.000 1.483 92 W HN -0.149 nan 8.180 nan 0.000 0.591 93 D N 1.574 122.207 120.400 0.387 0.000 2.308 93 D HA 0.186 4.826 4.640 0.000 0.000 0.242 93 D C -0.627 175.805 176.300 0.221 0.000 1.059 93 D CA -0.259 53.883 54.000 0.237 0.000 0.830 93 D CB 1.568 42.450 40.800 0.136 0.000 1.161 93 D HN 0.430 nan 8.370 nan 0.000 0.494 94 D N 0.548 121.069 120.400 0.202 0.000 2.506 94 D HA -0.165 4.475 4.640 0.000 0.000 0.234 94 D C 0.112 176.488 176.300 0.127 0.000 1.143 94 D CA -0.009 54.078 54.000 0.144 0.000 0.871 94 D CB 0.204 41.066 40.800 0.103 0.000 1.190 94 D HN 0.231 nan 8.370 nan 0.000 0.459 95 Y N 2.074 122.353 120.300 -0.035 0.000 2.914 95 Y HA -0.213 4.337 4.550 0.000 0.000 0.381 95 Y C 1.172 177.094 175.900 0.038 0.000 1.223 95 Y CA 0.608 58.711 58.100 0.006 0.000 1.612 95 Y CB 0.076 38.554 38.460 0.029 0.000 1.092 95 Y HN 0.489 nan 8.280 nan 0.000 0.549 96 S N 2.673 118.257 115.700 -0.193 0.000 2.558 96 S HA 0.082 4.552 4.470 0.000 0.000 0.217 96 S C 0.215 174.721 174.600 -0.157 0.000 0.975 96 S CA 0.102 58.223 58.200 -0.131 0.000 0.912 96 S CB 0.053 63.189 63.200 -0.106 0.000 0.776 96 S HN 0.350 nan 8.310 nan 0.000 0.526 97 V N 3.535 123.233 119.914 -0.360 0.000 2.498 97 V HA 0.255 4.375 4.120 0.000 0.000 0.279 97 V C 0.510 176.746 176.094 0.236 0.000 1.048 97 V CA -0.418 61.779 62.300 -0.172 0.000 0.967 97 V CB 0.902 32.480 31.823 -0.410 0.000 0.988 97 V HN 0.237 nan 8.190 nan 0.000 0.473 98 E N 3.606 123.912 120.200 0.176 0.000 3.751 98 E HA 0.299 4.649 4.350 0.000 0.000 0.281 98 E C 0.331 177.071 176.600 0.233 0.000 1.086 98 E CA -1.008 55.532 56.400 0.233 0.000 1.579 98 E CB 0.409 30.187 29.700 0.131 0.000 1.666 98 E HN 0.569 nan 8.360 nan 0.000 0.655 99 R N 1.463 122.054 120.500 0.152 0.000 2.458 99 R HA 0.022 4.362 4.340 0.000 0.000 0.303 99 R C -0.534 175.836 176.300 0.117 0.000 1.013 99 R CA 0.665 56.855 56.100 0.150 0.000 1.026 99 R CB 0.210 30.547 30.300 0.062 0.000 0.948 99 R HN 0.362 nan 8.270 nan 0.000 0.417 100 D N 1.549 122.052 120.400 0.172 0.000 2.759 100 D HA 0.137 4.777 4.640 0.000 0.000 0.321 100 D C -0.605 175.735 176.300 0.066 0.000 1.267 100 D CA -0.217 53.786 54.000 0.005 0.000 0.933 100 D CB 1.943 42.619 40.800 -0.208 0.000 1.431 100 D HN 0.651 nan 8.370 nan 0.000 0.504 101 T N -1.577 112.984 114.554 0.011 0.000 2.701 101 T HA 0.178 4.528 4.350 0.000 0.000 0.303 101 T C 1.746 176.529 174.700 0.139 0.000 1.030 101 T CA -0.278 61.859 62.100 0.062 0.000 1.010 101 T CB 0.405 69.290 68.868 0.027 0.000 1.007 101 T HN 0.103 nan 8.240 nan 0.000 0.532 102 V N 1.559 121.560 119.914 0.146 0.000 2.237 102 V HA -0.169 3.951 4.120 0.000 0.000 0.245 102 V C 3.094 179.264 176.094 0.127 0.000 1.046 102 V CA 1.668 64.068 62.300 0.167 0.000 1.007 102 V CB -1.105 30.797 31.823 0.132 0.000 0.638 102 V HN 0.791 nan 8.190 nan 0.000 0.445 103 Q N 0.447 120.296 119.800 0.082 0.000 2.082 103 Q HA -0.307 4.033 4.340 0.000 0.000 0.211 103 Q C 2.433 178.458 176.000 0.042 0.000 1.002 103 Q CA 2.478 58.315 55.803 0.056 0.000 0.868 103 Q CB -1.264 27.495 28.738 0.036 0.000 0.931 103 Q HN 0.647 nan 8.270 nan 0.000 0.414 104 A N 1.858 124.679 122.820 0.001 0.000 1.852 104 A HA -0.288 4.032 4.320 0.000 0.000 0.217 104 A C 1.974 179.537 177.584 -0.036 0.000 1.215 104 A CA 2.077 54.068 52.037 -0.076 0.000 0.641 104 A CB -1.224 17.656 19.000 -0.201 0.000 0.838 104 A HN 0.477 nan 8.150 nan 0.000 0.450 105 H N -0.305 118.842 119.070 0.129 0.000 2.265 105 H HA -0.135 4.421 4.556 0.000 0.000 0.295 105 H C 2.237 177.679 175.328 0.190 0.000 1.084 105 H CA 1.868 58.063 56.048 0.245 0.000 1.261 105 H CB -0.817 29.093 29.762 0.248 0.000 1.360 105 H HN 0.426 nan 8.280 nan 0.000 0.487 106 L N 0.226 121.581 121.223 0.220 0.000 2.021 106 L HA -0.271 4.069 4.340 0.000 0.000 0.215 106 L C 2.951 179.874 176.870 0.089 0.000 1.074 106 L CA 1.260 56.153 54.840 0.087 0.000 0.760 106 L CB -0.630 41.426 42.059 -0.005 0.000 0.889 106 L HN 0.264 nan 8.230 nan 0.000 0.433 107 A N -0.183 122.689 122.820 0.086 0.000 1.858 107 A HA -0.198 4.122 4.320 0.000 0.000 0.216 107 A C 2.541 180.187 177.584 0.104 0.000 1.190 107 A CA 1.916 53.995 52.037 0.070 0.000 0.617 107 A CB -0.852 18.174 19.000 0.044 0.000 0.827 107 A HN 0.427 nan 8.150 nan 0.000 0.443 108 A N -0.862 122.040 122.820 0.136 0.000 1.908 108 A HA -0.086 4.234 4.320 0.000 0.000 0.218 108 A C 2.129 179.891 177.584 0.296 0.000 1.181 108 A CA 1.830 53.977 52.037 0.183 0.000 0.627 108 A CB -0.620 18.472 19.000 0.153 0.000 0.818 108 A HN 0.530 nan 8.150 nan 0.000 0.445 109 L N 0.173 121.595 121.223 0.332 0.000 2.093 109 L HA -0.150 4.190 4.340 0.000 0.000 0.208 109 L C 2.055 179.070 176.870 0.242 0.000 1.085 109 L CA 2.359 57.370 54.840 0.285 0.000 0.755 109 L CB -0.602 41.578 42.059 0.203 0.000 0.904 109 L HN 0.520 nan 8.230 nan 0.000 0.435 110 D N -0.649 119.842 120.400 0.151 0.000 2.126 110 D HA -0.244 4.396 4.640 0.000 0.000 0.190 110 D C 2.062 178.463 176.300 0.169 0.000 1.001 110 D CA 1.787 55.860 54.000 0.120 0.000 0.841 110 D CB -0.077 40.769 40.800 0.077 0.000 0.949 110 D HN 0.202 nan 8.370 nan 0.000 0.446 111 L N 0.082 121.391 121.223 0.143 0.000 2.046 111 L HA -0.122 4.218 4.340 0.000 0.000 0.208 111 L C 2.742 179.676 176.870 0.108 0.000 1.077 111 L CA 0.866 55.777 54.840 0.117 0.000 0.747 111 L CB -1.000 41.114 42.059 0.091 0.000 0.896 111 L HN 0.039 nan 8.230 nan 0.000 0.432 112 V N -1.794 118.192 119.914 0.119 0.000 2.332 112 V HA -0.336 3.784 4.120 0.000 0.000 0.248 112 V C 2.293 178.381 176.094 -0.011 0.000 1.055 112 V CA 1.702 63.996 62.300 -0.009 0.000 1.038 112 V CB -0.965 30.865 31.823 0.012 0.000 0.651 112 V HN 0.308 nan 8.190 nan 0.000 0.450 113 Y N 0.992 121.305 120.300 0.022 0.000 2.293 113 Y HA -0.140 4.410 4.550 0.000 0.000 0.291 113 Y C 2.473 178.414 175.900 0.067 0.000 1.137 113 Y CA 1.438 59.578 58.100 0.066 0.000 1.202 113 Y CB -0.701 37.841 38.460 0.137 0.000 0.990 113 Y HN 0.301 nan 8.280 nan 0.000 0.537 114 N N -0.396 118.416 118.700 0.187 0.000 2.036 114 N HA -0.162 4.578 4.740 0.000 0.000 0.195 114 N C 2.165 177.734 175.510 0.099 0.000 1.037 114 N CA 1.715 54.844 53.050 0.132 0.000 0.855 114 N CB -1.005 37.549 38.487 0.111 0.000 1.033 114 N HN 0.373 nan 8.380 nan 0.000 0.423 115 G N -0.496 108.349 108.800 0.074 0.000 2.509 115 G HA2 -0.098 3.862 3.960 0.000 0.000 0.218 115 G HA3 -0.098 3.862 3.960 0.000 0.000 0.218 115 G C 1.391 176.362 174.900 0.118 0.000 1.124 115 G CA 0.603 45.767 45.100 0.108 0.000 0.776 115 G HN 0.200 nan 8.290 nan 0.000 0.547 116 V N 0.575 120.502 119.914 0.021 0.000 2.685 116 V HA 0.088 4.208 4.120 0.000 0.000 0.244 116 V C 2.618 178.747 176.094 0.058 0.000 1.054 116 V CA 0.667 62.977 62.300 0.018 0.000 1.076 116 V CB -0.094 31.634 31.823 -0.158 0.000 0.725 116 V HN 0.348 nan 8.190 nan 0.000 0.467 117 I N 0.026 120.639 120.570 0.072 0.000 2.353 117 I HA -0.179 3.991 4.170 0.000 0.000 0.248 117 I C 2.498 178.660 176.117 0.076 0.000 1.119 117 I CA 1.471 62.827 61.300 0.093 0.000 1.417 117 I CB -0.236 37.840 38.000 0.126 0.000 1.078 117 I HN 0.373 nan 8.210 nan 0.000 0.421 118 E N 1.329 121.576 120.200 0.079 0.000 2.017 118 E HA -0.259 4.091 4.350 0.000 0.000 0.193 118 E C 1.663 178.298 176.600 0.057 0.000 0.997 118 E CA 1.777 58.218 56.400 0.067 0.000 0.804 118 E CB 0.050 29.796 29.700 0.076 0.000 0.757 118 E HN 0.352 nan 8.360 nan 0.000 0.448 119 D N -0.585 119.859 120.400 0.073 0.000 2.190 119 D HA -0.155 4.485 4.640 0.000 0.000 0.200 119 D C 1.797 178.111 176.300 0.022 0.000 0.992 119 D CA 1.592 55.624 54.000 0.053 0.000 0.854 119 D CB -0.143 40.709 40.800 0.086 0.000 0.936 119 D HN 0.145 nan 8.370 nan 0.000 0.462 120 T N 0.084 114.656 114.554 0.030 0.000 2.668 120 T HA -0.089 4.261 4.350 0.000 0.000 0.262 120 T C 1.903 176.604 174.700 0.002 0.000 1.045 120 T CA 0.637 62.743 62.100 0.011 0.000 1.152 120 T CB -0.018 68.874 68.868 0.040 0.000 0.864 120 T HN 0.052 nan 8.240 nan 0.000 0.419 121 R N 1.334 121.845 120.500 0.017 0.000 2.133 121 R HA -0.177 4.163 4.340 0.000 0.000 0.245 121 R C 2.909 179.210 176.300 0.002 0.000 1.137 121 R CA 2.349 58.456 56.100 0.011 0.000 0.947 121 R CB -1.047 29.267 30.300 0.022 0.000 0.865 121 R HN 0.521 nan 8.270 nan 0.000 0.437 122 K N 0.701 121.103 120.400 0.005 0.000 2.032 122 K HA -0.113 4.207 4.320 0.000 0.000 0.209 122 K C 2.258 178.850 176.600 -0.013 0.000 1.048 122 K CA 2.060 58.345 56.287 -0.002 0.000 0.927 122 K CB -1.096 31.405 32.500 0.002 0.000 0.712 122 K HN 0.256 nan 8.250 nan 0.000 0.441 123 S N 0.369 116.057 115.700 -0.020 0.000 2.440 123 S HA -0.019 4.451 4.470 0.000 0.000 0.238 123 S C 1.948 176.527 174.600 -0.035 0.000 1.010 123 S CA 1.260 59.439 58.200 -0.034 0.000 0.972 123 S CB -0.447 62.724 63.200 -0.048 0.000 0.774 123 S HN 0.503 nan 8.310 nan 0.000 0.501 124 I N 0.747 121.299 120.570 -0.030 0.000 2.206 124 I HA -0.110 4.060 4.170 0.000 0.000 0.239 124 I C 2.615 178.718 176.117 -0.023 0.000 1.078 124 I CA 1.132 62.413 61.300 -0.032 0.000 1.367 124 I CB -0.433 37.551 38.000 -0.028 0.000 1.078 124 I HN 0.208 nan 8.210 nan 0.000 0.413 125 E N 1.585 121.775 120.200 -0.016 0.000 2.097 125 E HA -0.296 4.054 4.350 0.000 0.000 0.196 125 E C 2.085 178.676 176.600 -0.014 0.000 1.000 125 E CA 1.672 58.064 56.400 -0.012 0.000 0.804 125 E CB -0.095 29.600 29.700 -0.008 0.000 0.740 125 E HN 0.186 nan 8.360 nan 0.000 0.454 126 K N -0.532 119.858 120.400 -0.017 0.000 2.283 126 K HA -0.044 4.276 4.320 0.000 0.000 0.202 126 K C 1.800 178.388 176.600 -0.020 0.000 1.048 126 K CA 0.789 57.066 56.287 -0.018 0.000 0.948 126 K CB 0.020 32.507 32.500 -0.021 0.000 0.742 126 K HN 0.209 nan 8.250 nan 0.000 0.458 127 L N 0.009 121.218 121.223 -0.023 0.000 2.341 127 L HA -0.032 4.308 4.340 0.000 0.000 0.214 127 L C 2.071 178.930 176.870 -0.018 0.000 1.115 127 L CA 0.505 55.331 54.840 -0.023 0.000 0.820 127 L CB -0.113 41.927 42.059 -0.030 0.000 0.944 127 L HN 0.230 nan 8.230 nan 0.000 0.452 128 E N 0.406 120.597 120.200 -0.016 0.000 2.333 128 E HA -0.251 4.099 4.350 0.000 0.000 0.200 128 E C 1.168 177.762 176.600 -0.010 0.000 1.010 128 E CA 1.319 57.711 56.400 -0.012 0.000 0.841 128 E CB 0.196 29.889 29.700 -0.011 0.000 0.757 128 E HN 0.458 nan 8.360 nan 0.000 0.508 129 D N -0.800 119.594 120.400 -0.011 0.000 2.355 129 D HA 0.028 4.668 4.640 0.000 0.000 0.206 129 D C 1.715 178.010 176.300 -0.009 0.000 1.010 129 D CA 0.228 54.223 54.000 -0.009 0.000 0.875 129 D CB 0.344 41.139 40.800 -0.009 0.000 0.966 129 D HN 0.269 nan 8.370 nan 0.000 0.512 130 L N 0.096 121.312 121.223 -0.011 0.000 2.129 130 L HA 0.101 4.441 4.340 0.000 0.000 0.200 130 L C 0.592 177.458 176.870 -0.007 0.000 1.159 130 L CA 0.603 55.437 54.840 -0.010 0.000 0.795 130 L CB -0.024 42.027 42.059 -0.014 0.000 0.951 130 L HN -0.154 nan 8.230 nan 0.000 0.463 131 D N -1.070 119.325 120.400 -0.009 0.000 2.620 131 D HA 0.271 4.911 4.640 0.000 0.000 0.252 131 D C 0.482 176.777 176.300 -0.008 0.000 1.207 131 D CA -0.300 53.696 54.000 -0.006 0.000 0.884 131 D CB 1.537 42.335 40.800 -0.003 0.000 1.262 131 D HN 0.044 nan 8.370 nan 0.000 0.552 132 L N 2.867 124.086 121.223 -0.006 0.000 2.131 132 L HA -0.107 4.233 4.340 0.000 0.000 0.210 132 L C 2.127 178.993 176.870 -0.007 0.000 1.092 132 L CA 0.697 55.532 54.840 -0.007 0.000 0.759 132 L CB -0.153 41.904 42.059 -0.004 0.000 0.903 132 L HN 0.413 nan 8.230 nan 0.000 0.435 133 V N -1.203 118.710 119.914 -0.002 0.000 2.237 133 V HA -0.278 3.842 4.120 0.000 0.000 0.245 133 V C 2.296 178.386 176.094 -0.006 0.000 1.046 133 V CA 2.071 64.371 62.300 0.002 0.000 1.007 133 V CB -0.573 31.256 31.823 0.010 0.000 0.638 133 V HN 0.365 nan 8.190 nan 0.000 0.445 134 S N -0.962 114.733 115.700 -0.009 0.000 2.571 134 S HA -0.198 4.272 4.470 0.000 0.000 0.245 134 S C 1.681 176.254 174.600 -0.045 0.000 0.976 134 S CA 1.144 59.331 58.200 -0.022 0.000 0.954 134 S CB -0.268 62.922 63.200 -0.017 0.000 0.756 134 S HN 0.655 nan 8.310 nan 0.000 0.535 135 Q N 0.865 120.643 119.800 -0.037 0.000 2.252 135 Q HA -0.032 4.308 4.340 0.000 0.000 0.195 135 Q C 1.627 177.596 176.000 -0.052 0.000 0.974 135 Q CA 0.691 56.466 55.803 -0.047 0.000 0.846 135 Q CB -0.210 28.510 28.738 -0.030 0.000 0.943 135 Q HN 0.365 nan 8.270 nan 0.000 0.516 136 D N 0.639 121.022 120.400 -0.029 0.000 2.203 136 D HA -0.224 4.416 4.640 0.000 0.000 0.199 136 D C 1.968 178.249 176.300 -0.031 0.000 0.997 136 D CA 1.117 55.106 54.000 -0.018 0.000 0.863 136 D CB -0.124 40.676 40.800 0.000 0.000 0.928 136 D HN 0.277 nan 8.370 nan 0.000 0.458 137 L N -0.402 120.791 121.223 -0.049 0.000 1.961 137 L HA -0.154 4.186 4.340 0.000 0.000 0.210 137 L C 2.237 178.925 176.870 -0.303 0.000 1.072 137 L CA 1.008 55.796 54.840 -0.088 0.000 0.749 137 L CB -0.312 41.711 42.059 -0.061 0.000 0.889 137 L HN 0.155 nan 8.230 nan 0.000 0.432 138 L N -0.066 120.967 121.223 -0.318 0.000 2.079 138 L HA -0.261 4.079 4.340 0.000 0.000 0.210 138 L C 2.509 179.233 176.870 -0.243 0.000 1.081 138 L CA 1.795 56.396 54.840 -0.399 0.000 0.752 138 L CB -0.858 41.074 42.059 -0.212 0.000 0.896 138 L HN 0.414 nan 8.230 nan 0.000 0.433 139 I N -0.338 120.156 120.570 -0.126 0.000 2.076 139 I HA -0.340 3.830 4.170 0.000 0.000 0.237 139 I C 2.752 178.856 176.117 -0.021 0.000 1.059 139 I CA 1.320 62.588 61.300 -0.054 0.000 1.317 139 I CB -0.522 37.462 38.000 -0.028 0.000 1.037 139 I HN 0.216 nan 8.210 nan 0.000 0.398 140 A N 0.482 123.306 122.820 0.008 0.000 1.923 140 A HA -0.349 3.971 4.320 0.000 0.000 0.222 140 A C 2.102 179.746 177.584 0.100 0.000 1.258 140 A CA 2.515 54.601 52.037 0.083 0.000 0.670 140 A CB -1.744 17.346 19.000 0.150 0.000 0.834 140 A HN 0.588 nan 8.150 nan 0.000 0.470 141 H N -0.946 117.988 119.070 -0.226 0.000 2.289 141 H HA -0.120 4.436 4.556 0.000 0.000 0.296 141 H C 2.618 177.820 175.328 -0.210 0.000 1.091 141 H CA 0.860 56.593 56.048 -0.524 0.000 1.274 141 H CB -0.227 29.095 29.762 -0.734 0.000 1.364 141 H HN 0.613 nan 8.280 nan 0.000 0.490 142 A N 1.307 124.149 122.820 0.036 0.000 1.884 142 A HA -0.250 4.070 4.320 0.000 0.000 0.219 142 A C 2.763 180.390 177.584 0.072 0.000 1.197 142 A CA 1.952 54.022 52.037 0.054 0.000 0.637 142 A CB -1.565 17.454 19.000 0.032 0.000 0.827 142 A HN 0.550 nan 8.150 nan 0.000 0.450 143 G N -0.978 107.857 108.800 0.057 0.000 2.556 143 G HA2 -0.330 3.630 3.960 0.000 0.000 0.220 143 G HA3 -0.330 3.630 3.960 0.000 0.000 0.220 143 G C 1.512 176.466 174.900 0.091 0.000 1.156 143 G CA 1.632 46.767 45.100 0.059 0.000 0.766 143 G HN 0.580 nan 8.290 nan 0.000 0.583 144 E N -0.690 119.588 120.200 0.130 0.000 2.122 144 E HA 0.092 4.442 4.350 0.000 0.000 0.190 144 E C 2.567 179.317 176.600 0.251 0.000 0.977 144 E CA -0.080 56.433 56.400 0.189 0.000 0.820 144 E CB -0.153 29.691 29.700 0.240 0.000 0.770 144 E HN 0.196 nan 8.360 nan 0.000 0.462 145 L N 1.144 122.504 121.223 0.229 0.000 1.970 145 L HA -0.182 4.158 4.340 0.000 0.000 0.212 145 L C 2.054 179.160 176.870 0.392 0.000 1.071 145 L CA 1.917 56.961 54.840 0.340 0.000 0.751 145 L CB -1.240 40.952 42.059 0.221 0.000 0.889 145 L HN 0.263 nan 8.230 nan 0.000 0.432 146 E N -0.583 119.765 120.200 0.247 0.000 2.070 146 E HA -0.271 4.079 4.350 0.000 0.000 0.197 146 E C 2.220 178.918 176.600 0.164 0.000 1.004 146 E CA 1.404 57.920 56.400 0.194 0.000 0.805 146 E CB -0.077 29.687 29.700 0.107 0.000 0.744 146 E HN 0.321 nan 8.360 nan 0.000 0.451 147 K N 0.549 121.025 120.400 0.127 0.000 1.991 147 K HA -0.207 4.113 4.320 0.000 0.000 0.212 147 K C 2.125 178.768 176.600 0.073 0.000 1.049 147 K CA 1.469 57.789 56.287 0.054 0.000 0.932 147 K CB -0.361 32.153 32.500 0.024 0.000 0.717 147 K HN 0.090 nan 8.250 nan 0.000 0.441 148 F N 2.285 122.274 119.950 0.066 0.000 2.120 148 F HA -0.301 4.226 4.527 -0.000 0.000 0.300 148 F C 2.671 178.462 175.800 -0.015 0.000 1.095 148 F CA 2.193 60.270 58.000 0.128 0.000 1.249 148 F CB -0.388 38.688 39.000 0.128 0.000 0.995 148 F HN 0.269 nan 8.300 nan 0.000 0.480 149 Q N -0.439 119.371 119.800 0.017 0.000 2.077 149 Q HA -0.326 4.014 4.340 0.000 0.000 0.206 149 Q C 2.191 178.114 176.000 -0.128 0.000 0.989 149 Q CA 2.435 58.148 55.803 -0.150 0.000 0.853 149 Q CB -0.884 27.918 28.738 0.107 0.000 0.907 149 Q HN 0.673 nan 8.270 nan 0.000 0.418 150 W N 0.613 121.788 121.300 -0.209 0.000 2.304 150 W HA -0.294 4.366 4.660 -0.000 0.000 0.315 150 W C 1.556 177.963 176.519 -0.188 0.000 1.233 150 W CA 1.971 59.192 57.345 -0.207 0.000 1.261 150 W CB -0.853 28.442 29.460 -0.274 0.000 1.150 150 W HN 0.235 nan 8.180 nan 0.000 0.494 151 F N 0.376 120.069 119.950 -0.428 0.000 2.065 151 F HA -0.306 4.221 4.527 -0.000 0.000 0.298 151 F C 2.504 177.990 175.800 -0.523 0.000 1.112 151 F CA 2.231 59.851 58.000 -0.633 0.000 1.212 151 F CB -1.577 37.058 39.000 -0.609 0.000 0.975 151 F HN -0.250 nan 8.300 nan 0.000 0.476 152 V N 0.223 119.867 119.914 -0.449 0.000 2.231 152 V HA -0.356 3.764 4.120 0.000 0.000 0.248 152 V C 2.462 178.454 176.094 -0.170 0.000 1.054 152 V CA 2.314 64.379 62.300 -0.391 0.000 1.015 152 V CB -0.810 30.769 31.823 -0.408 0.000 0.638 152 V HN 0.257 nan 8.190 nan 0.000 0.444 153 R N 0.232 120.642 120.500 -0.151 0.000 2.083 153 R HA -0.156 4.184 4.340 0.000 0.000 0.237 153 R C 2.406 178.649 176.300 -0.095 0.000 1.137 153 R CA 1.530 57.585 56.100 -0.075 0.000 0.951 153 R CB -0.773 29.518 30.300 -0.014 0.000 0.851 153 R HN 0.549 nan 8.270 nan 0.000 0.434 154 A N 0.516 123.185 122.820 -0.252 0.000 2.139 154 A HA -0.200 4.120 4.320 0.000 0.000 0.221 154 A C 1.290 178.760 177.584 -0.191 0.000 1.159 154 A CA 1.548 53.409 52.037 -0.294 0.000 0.662 154 A CB -0.596 18.025 19.000 -0.631 0.000 0.796 154 A HN 0.367 nan 8.150 nan 0.000 0.463 155 H N -1.228 117.728 119.070 -0.190 0.000 2.551 155 H HA 0.272 4.828 4.556 0.000 0.000 0.266 155 H C 1.287 176.569 175.328 -0.077 0.000 0.977 155 H CA 0.969 56.941 56.048 -0.126 0.000 1.163 155 H CB 0.106 29.794 29.762 -0.123 0.000 1.381 155 H HN 0.451 nan 8.280 nan 0.000 0.581 156 L N -0.675 120.565 121.223 0.029 0.000 2.731 156 L HA 0.202 4.542 4.340 0.000 0.000 0.240 156 L C 0.571 177.443 176.870 0.004 0.000 1.120 156 L CA -0.026 54.826 54.840 0.020 0.000 0.913 156 L CB 0.465 42.538 42.059 0.025 0.000 1.213 156 L HN 0.127 nan 8.230 nan 0.000 0.515 157 E N 0.184 120.377 120.200 -0.011 0.000 2.397 157 E HA 0.147 4.497 4.350 0.000 0.000 0.254 157 E C 0.052 176.648 176.600 -0.006 0.000 1.231 157 E CA -0.040 56.357 56.400 -0.004 0.000 0.954 157 E CB 1.209 30.908 29.700 -0.001 0.000 1.024 157 E HN 0.010 nan 8.360 nan 0.000 0.481 158 S N -0.726 114.975 115.700 0.001 0.000 2.638 158 S HA 0.410 4.880 4.470 0.000 0.000 0.256 158 S C 0.752 175.352 174.600 0.001 0.000 1.089 158 S CA 0.216 58.417 58.200 0.001 0.000 1.020 158 S CB 0.714 63.917 63.200 0.005 0.000 1.252 158 S HN 0.517 nan 8.310 nan 0.000 0.542 159 A N -0.576 122.245 122.820 0.003 0.000 2.239 159 A HA 0.527 4.847 4.320 0.000 0.000 0.209 159 A C 0.921 178.510 177.584 0.009 0.000 1.171 159 A CA 0.968 53.007 52.037 0.004 0.000 0.768 159 A CB -1.203 17.799 19.000 0.003 0.000 0.790 159 A HN 1.269 nan 8.150 nan 0.000 0.478 160 G N 0.000 108.808 108.800 0.013 0.000 5.446 160 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 160 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 160 G CA 0.000 45.111 45.100 0.018 0.000 0.502 160 G HN 0.000 nan 8.290 nan 0.000 0.925