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 2qbh_1_E DATA FIRST_RESID 9 DATA SEQUENCE ELQEKLIAVN RVSKTVKGGR IFSFTALTVV GDGNGRVGFG YGKAREVPAA DATA SEQUENCE IQKAMEKARR NMINVALNNG TLQHPVKGVH TGSRVFMQPA SEGTGIIAGG DATA SEQUENCE AMRAVLEVAG VHNVLAKAYG STNPINVVRA TIDGLENMNS PEMVAAKRGK 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 9 E HA 0.000 nan 4.350 nan 0.000 0.291 9 E C 0.000 176.605 176.600 0.009 0.000 1.382 9 E CA 0.000 56.406 56.400 0.010 0.000 0.976 9 E CB 0.000 29.704 29.700 0.007 0.000 0.812 10 L N 1.798 123.026 121.223 0.009 0.000 2.555 10 L HA 0.462 4.802 4.340 0.000 0.000 0.264 10 L C -1.453 175.424 176.870 0.011 0.000 0.972 10 L CA -0.379 54.465 54.840 0.008 0.000 0.876 10 L CB 2.037 44.099 42.059 0.004 0.000 1.216 10 L HN 0.100 nan 8.230 nan 0.000 0.415 11 Q N 3.114 122.923 119.800 0.014 0.000 2.368 11 Q HA 0.288 4.628 4.340 0.000 0.000 0.256 11 Q C -0.775 175.236 176.000 0.018 0.000 0.980 11 Q CA -0.334 55.479 55.803 0.017 0.000 0.887 11 Q CB 1.765 30.517 28.738 0.023 0.000 1.221 11 Q HN 0.444 nan 8.270 nan 0.000 0.458 12 E N 2.771 122.980 120.200 0.015 0.000 2.079 12 E HA 0.152 4.502 4.350 0.000 0.000 0.252 12 E C -0.772 175.840 176.600 0.020 0.000 0.992 12 E CA -0.489 55.921 56.400 0.017 0.000 0.829 12 E CB 0.592 30.299 29.700 0.011 0.000 1.158 12 E HN 0.105 nan 8.360 nan 0.000 0.435 13 K N 3.312 123.728 120.400 0.027 0.000 2.248 13 K HA 0.154 4.474 4.320 0.000 0.000 0.281 13 K C -0.505 176.117 176.600 0.035 0.000 1.054 13 K CA -0.587 55.717 56.287 0.028 0.000 0.903 13 K CB 0.621 33.138 32.500 0.028 0.000 1.077 13 K HN 0.327 nan 8.250 nan 0.000 0.474 14 L N 7.776 129.017 121.223 0.030 0.000 2.315 14 L HA 0.131 4.471 4.340 0.000 0.000 0.283 14 L C 0.699 177.594 176.870 0.042 0.000 1.089 14 L CA 0.371 55.234 54.840 0.038 0.000 0.833 14 L CB 0.190 42.264 42.059 0.025 0.000 1.170 14 L HN 0.933 nan 8.230 nan 0.000 0.442 15 I N 4.552 125.157 120.570 0.058 0.000 2.141 15 I HA -0.049 4.121 4.170 0.000 0.000 0.236 15 I C 0.900 177.048 176.117 0.052 0.000 1.071 15 I CA 1.097 62.428 61.300 0.053 0.000 1.345 15 I CB 0.061 38.098 38.000 0.063 0.000 1.066 15 I HN 0.780 nan 8.210 nan 0.000 0.406 16 A N -0.715 122.147 122.820 0.071 0.000 2.567 16 A HA 0.587 4.907 4.320 0.000 0.000 0.291 16 A C -1.647 175.994 177.584 0.095 0.000 1.048 16 A CA -0.378 51.701 52.037 0.071 0.000 0.661 16 A CB 1.354 20.393 19.000 0.066 0.000 1.288 16 A HN -0.084 nan 8.150 nan 0.000 0.424 17 V N 1.082 121.051 119.914 0.092 0.000 2.760 17 V HA 0.723 4.843 4.120 0.000 0.000 0.309 17 V C -1.164 175.021 176.094 0.151 0.000 1.077 17 V CA -0.639 61.732 62.300 0.118 0.000 0.910 17 V CB 1.981 33.851 31.823 0.079 0.000 1.008 17 V HN 1.029 nan 8.190 nan 0.000 0.424 18 N N 3.885 122.698 118.700 0.189 0.000 2.432 18 N HA 0.611 5.351 4.740 0.000 0.000 0.292 18 N C 0.448 176.102 175.510 0.239 0.000 1.193 18 N CA -0.779 52.381 53.050 0.183 0.000 0.878 18 N CB 1.900 40.475 38.487 0.147 0.000 1.252 18 N HN 0.718 nan 8.380 nan 0.000 0.520 19 R N 0.639 121.237 120.500 0.164 0.000 2.040 19 R HA 0.293 4.633 4.340 0.000 0.000 0.219 19 R C -0.566 175.651 176.300 -0.138 0.000 1.216 19 R CA 0.554 56.646 56.100 -0.014 0.000 0.952 19 R CB -0.091 30.194 30.300 -0.026 0.000 0.833 19 R HN 0.348 nan 8.270 nan 0.000 0.456 20 V N -0.023 119.850 119.914 -0.068 0.000 3.547 20 V HA -0.232 3.888 4.120 0.000 0.000 0.507 20 V C -0.472 175.562 176.094 -0.100 0.000 0.682 20 V CA 0.833 63.102 62.300 -0.052 0.000 2.059 20 V CB -0.795 31.021 31.823 -0.012 0.000 2.485 20 V HN 0.859 nan 8.190 nan 0.000 0.509 21 S N 2.719 118.384 115.700 -0.057 0.000 2.851 21 S HA 0.937 5.407 4.470 0.000 0.000 0.313 21 S C -0.834 173.738 174.600 -0.046 0.000 1.163 21 S CA 0.008 58.174 58.200 -0.058 0.000 0.850 21 S CB 2.676 65.866 63.200 -0.017 0.000 1.245 21 S HN 1.494 nan 8.310 nan 0.000 0.558 22 K N 1.333 121.707 120.400 -0.044 0.000 2.793 22 K HA 0.252 4.572 4.320 0.000 0.000 0.269 22 K C -0.884 175.701 176.600 -0.026 0.000 1.124 22 K CA -0.202 56.063 56.287 -0.037 0.000 1.074 22 K CB 1.249 33.716 32.500 -0.054 0.000 1.322 22 K HN 0.840 nan 8.250 nan 0.000 0.532 23 T N 1.986 116.533 114.554 -0.011 0.000 2.901 23 T HA 0.450 4.800 4.350 0.000 0.000 0.301 23 T C 0.036 174.732 174.700 -0.006 0.000 1.012 23 T CA 0.142 62.240 62.100 -0.003 0.000 1.135 23 T CB 0.503 69.373 68.868 0.003 0.000 0.936 23 T HN 0.444 nan 8.240 nan 0.000 0.539 24 V N 2.437 122.349 119.914 -0.004 0.000 3.181 24 V HA 0.545 4.665 4.120 0.000 0.000 0.307 24 V C 1.361 177.455 176.094 -0.000 0.000 1.310 24 V CA -0.596 61.701 62.300 -0.005 0.000 1.067 24 V CB 1.368 33.184 31.823 -0.012 0.000 1.081 24 V HN 0.925 nan 8.190 nan 0.000 0.453 25 K N 0.962 121.362 120.400 -0.001 0.000 2.066 25 K HA -0.199 4.121 4.320 0.000 0.000 0.221 25 K C 1.831 178.434 176.600 0.005 0.000 1.056 25 K CA 2.708 58.996 56.287 0.002 0.000 0.950 25 K CB -1.497 31.003 32.500 0.001 0.000 0.726 25 K HN 1.182 nan 8.250 nan 0.000 0.456 26 G N 0.697 109.500 108.800 0.005 0.000 2.491 26 G HA2 0.106 4.066 3.960 0.000 0.000 0.218 26 G HA3 0.106 4.066 3.960 0.000 0.000 0.218 26 G C 0.793 175.703 174.900 0.016 0.000 1.180 26 G CA 1.140 46.246 45.100 0.011 0.000 0.774 26 G HN 0.837 nan 8.290 nan 0.000 0.562 27 G N -1.479 107.331 108.800 0.017 0.000 2.455 27 G HA2 0.343 4.303 3.960 0.000 0.000 0.223 27 G HA3 0.343 4.303 3.960 0.000 0.000 0.223 27 G C -1.147 173.769 174.900 0.026 0.000 1.226 27 G CA -0.184 44.931 45.100 0.024 0.000 0.948 27 G HN 0.375 nan 8.290 nan 0.000 0.478 28 R N 0.286 120.812 120.500 0.043 0.000 2.410 28 R HA 0.579 4.919 4.340 0.000 0.000 0.288 28 R C -0.799 175.547 176.300 0.077 0.000 1.051 28 R CA -0.411 55.718 56.100 0.049 0.000 1.021 28 R CB 0.376 30.711 30.300 0.058 0.000 1.032 28 R HN 0.381 nan 8.270 nan 0.000 0.481 29 I N 7.229 127.807 120.570 0.015 0.000 2.460 29 I HA 0.151 4.321 4.170 0.000 0.000 0.277 29 I C 0.085 176.103 176.117 -0.164 0.000 1.057 29 I CA -0.863 60.381 61.300 -0.093 0.000 1.179 29 I CB 0.358 38.264 38.000 -0.157 0.000 1.329 29 I HN 0.541 nan 8.210 nan 0.000 0.478 30 F N 3.811 123.697 119.950 -0.106 0.000 2.633 30 F HA 0.382 4.909 4.527 -0.000 0.000 0.338 30 F C 0.638 176.281 175.800 -0.262 0.000 1.206 30 F CA 0.252 58.129 58.000 -0.205 0.000 1.378 30 F CB 0.107 38.983 39.000 -0.207 0.000 1.116 30 F HN 0.354 nan 8.300 nan 0.000 0.615 31 S N -0.240 115.221 115.700 -0.398 0.000 2.724 31 S HA 0.767 5.237 4.470 0.000 0.000 0.278 31 S C -2.013 172.138 174.600 -0.748 0.000 1.190 31 S CA -0.838 57.113 58.200 -0.415 0.000 0.860 31 S CB 0.891 63.956 63.200 -0.224 0.000 1.206 31 S HN 0.549 nan 8.310 nan 0.000 0.507 32 F N 0.931 120.892 119.950 0.018 0.000 2.622 32 F HA 0.450 4.977 4.527 -0.000 0.000 0.318 32 F C -0.168 175.612 175.800 -0.033 0.000 1.135 32 F CA -0.488 57.523 58.000 0.018 0.000 1.015 32 F CB 2.128 41.146 39.000 0.030 0.000 1.275 32 F HN 0.501 nan 8.300 nan 0.000 0.457 33 T N 0.197 114.848 114.554 0.162 0.000 2.812 33 T HA 0.911 5.261 4.350 0.000 0.000 0.282 33 T C -0.846 173.875 174.700 0.034 0.000 0.990 33 T CA -0.737 61.354 62.100 -0.014 0.000 0.960 33 T CB 1.689 70.585 68.868 0.047 0.000 0.948 33 T HN 0.911 nan 8.240 nan 0.000 0.438 34 A N 3.461 126.233 122.820 -0.080 0.000 2.343 34 A HA 0.761 5.081 4.320 0.000 0.000 0.316 34 A C -0.908 176.727 177.584 0.086 0.000 1.104 34 A CA -0.881 51.174 52.037 0.029 0.000 0.768 34 A CB 1.248 20.253 19.000 0.008 0.000 1.213 34 A HN 0.914 nan 8.150 nan 0.000 0.456 35 L N 2.294 123.649 121.223 0.219 0.000 2.282 35 L HA 0.785 5.125 4.340 0.000 0.000 0.288 35 L C 0.018 177.005 176.870 0.194 0.000 1.033 35 L CA 0.473 55.502 54.840 0.316 0.000 0.807 35 L CB 1.672 43.920 42.059 0.315 0.000 1.209 35 L HN 0.712 nan 8.230 nan 0.000 0.423 36 T N 4.783 119.457 114.554 0.200 0.000 2.952 36 T HA 0.677 5.027 4.350 0.000 0.000 0.305 36 T C -0.905 173.888 174.700 0.156 0.000 1.064 36 T CA -0.315 61.865 62.100 0.133 0.000 1.008 36 T CB 0.982 69.895 68.868 0.075 0.000 1.078 36 T HN 0.582 nan 8.240 nan 0.000 0.459 37 V N 2.187 122.177 119.914 0.126 0.000 2.966 37 V HA 0.995 5.115 4.120 0.000 0.000 0.317 37 V C -0.640 175.496 176.094 0.070 0.000 1.070 37 V CA -0.691 61.686 62.300 0.128 0.000 1.008 37 V CB 1.674 33.563 31.823 0.110 0.000 1.070 37 V HN 0.693 nan 8.190 nan 0.000 0.457 38 V N 1.122 121.070 119.914 0.057 0.000 2.711 38 V HA 0.859 4.979 4.120 0.000 0.000 0.304 38 V C 0.383 176.491 176.094 0.024 0.000 1.097 38 V CA 0.446 62.763 62.300 0.030 0.000 0.906 38 V CB 1.605 33.436 31.823 0.013 0.000 1.015 38 V HN 1.434 nan 8.190 nan 0.000 0.427 39 G N 1.919 110.729 108.800 0.018 0.000 2.658 39 G HA2 0.607 4.567 3.960 0.000 0.000 0.292 39 G HA3 0.607 4.567 3.960 0.000 0.000 0.292 39 G C -0.041 174.865 174.900 0.009 0.000 1.320 39 G CA 0.058 45.164 45.100 0.011 0.000 0.933 39 G HN 0.654 nan 8.290 nan 0.000 0.476 40 D N -2.052 118.352 120.400 0.006 0.000 2.388 40 D HA 0.188 4.828 4.640 0.000 0.000 0.208 40 D C 1.542 177.850 176.300 0.015 0.000 1.035 40 D CA 0.991 54.996 54.000 0.008 0.000 0.875 40 D CB 0.243 41.046 40.800 0.004 0.000 0.984 40 D HN 1.496 nan 8.370 nan 0.000 0.508 41 G N 1.109 109.915 108.800 0.011 0.000 2.157 41 G HA2 -0.306 3.654 3.960 0.000 0.000 0.239 41 G HA3 -0.306 3.654 3.960 0.000 0.000 0.239 41 G C 0.672 175.584 174.900 0.020 0.000 0.982 41 G CA 0.442 45.559 45.100 0.027 0.000 0.650 41 G HN 0.541 nan 8.290 nan 0.000 0.527 42 N N -0.608 118.092 118.700 0.000 0.000 2.372 42 N HA 0.233 4.973 4.740 0.000 0.000 0.242 42 N C 1.531 177.030 175.510 -0.019 0.000 1.124 42 N CA 1.428 54.477 53.050 -0.002 0.000 0.824 42 N CB 0.452 38.944 38.487 0.008 0.000 1.468 42 N HN 0.860 nan 8.380 nan 0.000 0.470 43 G N 0.635 109.423 108.800 -0.019 0.000 4.449 43 G HA2 0.165 4.125 3.960 0.000 0.000 0.195 43 G HA3 0.165 4.125 3.960 0.000 0.000 0.195 43 G C -0.542 174.349 174.900 -0.016 0.000 0.806 43 G CA -0.384 44.703 45.100 -0.022 0.000 0.774 43 G HN 0.014 nan 8.290 nan 0.000 0.508 44 R N 0.513 121.006 120.500 -0.011 0.000 2.460 44 R HA 0.782 5.122 4.340 0.000 0.000 0.303 44 R C -0.315 175.984 176.300 -0.002 0.000 0.968 44 R CA -0.434 55.663 56.100 -0.005 0.000 0.889 44 R CB 2.024 32.323 30.300 -0.002 0.000 1.123 44 R HN 0.167 nan 8.270 nan 0.000 0.455 45 V N -0.511 119.406 119.914 0.005 0.000 3.114 45 V HA 0.980 5.100 4.120 0.000 0.000 0.308 45 V C -0.252 175.863 176.094 0.034 0.000 1.168 45 V CA -1.090 61.221 62.300 0.018 0.000 1.015 45 V CB 2.373 34.205 31.823 0.015 0.000 1.050 45 V HN 0.764 nan 8.190 nan 0.000 0.433 46 G N 1.671 110.506 108.800 0.059 0.000 1.984 46 G HA2 0.521 4.481 3.960 0.000 0.000 0.313 46 G HA3 0.521 4.481 3.960 0.000 0.000 0.313 46 G C -1.269 173.684 174.900 0.088 0.000 1.632 46 G CA -0.553 44.586 45.100 0.065 0.000 0.963 46 G HN 1.300 nan 8.290 nan 0.000 0.595 47 F N 1.857 121.804 119.950 -0.005 0.000 2.370 47 F HA 0.896 5.423 4.527 0.000 0.000 0.319 47 F C 0.397 176.214 175.800 0.027 0.000 1.129 47 F CA -1.172 56.833 58.000 0.009 0.000 1.109 47 F CB 1.904 40.905 39.000 0.001 0.000 1.262 47 F HN 0.642 nan 8.300 nan 0.000 0.534 48 G N 1.367 110.068 108.800 -0.166 0.000 2.733 48 G HA2 0.421 4.381 3.960 0.000 0.000 0.289 48 G HA3 0.421 4.381 3.960 0.000 0.000 0.289 48 G C -2.688 172.253 174.900 0.069 0.000 1.473 48 G CA -0.599 44.346 45.100 -0.259 0.000 1.123 48 G HN 0.842 nan 8.290 nan 0.000 0.544 49 Y N 2.366 122.624 120.300 -0.070 0.000 2.356 49 Y HA 0.659 5.209 4.550 0.000 0.000 0.334 49 Y C 0.304 176.223 175.900 0.031 0.000 0.958 49 Y CA -0.829 57.327 58.100 0.093 0.000 1.196 49 Y CB 1.653 40.249 38.460 0.227 0.000 1.137 49 Y HN 0.676 nan 8.280 nan 0.000 0.485 50 G N 5.919 114.510 108.800 -0.347 0.000 2.591 50 G HA2 0.567 4.527 3.960 0.000 0.000 0.306 50 G HA3 0.567 4.527 3.960 0.000 0.000 0.306 50 G C -1.890 172.793 174.900 -0.362 0.000 1.334 50 G CA -1.252 43.671 45.100 -0.294 0.000 0.981 50 G HN 0.602 nan 8.290 nan 0.000 0.491 51 K N 0.350 120.592 120.400 -0.263 0.000 2.397 51 K HA 0.860 5.180 4.320 0.000 0.000 0.253 51 K C -0.777 175.783 176.600 -0.066 0.000 0.932 51 K CA -0.875 55.312 56.287 -0.167 0.000 0.795 51 K CB 2.674 35.072 32.500 -0.170 0.000 1.159 51 K HN 0.731 nan 8.250 nan 0.000 0.424 52 A N 1.861 124.680 122.820 -0.002 0.000 2.566 52 A HA 0.408 4.728 4.320 0.000 0.000 0.292 52 A C 0.465 178.099 177.584 0.083 0.000 1.112 52 A CA -1.002 51.046 52.037 0.018 0.000 0.707 52 A CB 1.758 20.765 19.000 0.012 0.000 1.302 52 A HN 0.927 nan 8.150 nan 0.000 0.409 53 R N 0.205 120.733 120.500 0.046 0.000 2.127 53 R HA -0.069 4.271 4.340 0.000 0.000 0.238 53 R C -0.416 176.034 176.300 0.250 0.000 1.134 53 R CA 1.424 57.561 56.100 0.061 0.000 0.975 53 R CB 0.103 30.391 30.300 -0.020 0.000 0.865 53 R HN 0.736 nan 8.270 nan 0.000 0.447 54 E N 0.879 121.183 120.200 0.173 0.000 2.175 54 E HA 0.070 4.420 4.350 0.000 0.000 0.278 54 E C 1.325 177.946 176.600 0.035 0.000 0.969 54 E CA -0.273 56.206 56.400 0.132 0.000 0.796 54 E CB 2.233 31.965 29.700 0.052 0.000 1.104 54 E HN -0.071 nan 8.360 nan 0.000 0.395 55 V N 4.545 124.326 119.914 -0.222 0.000 2.277 55 V HA -0.244 3.876 4.120 0.000 0.000 0.253 55 V C -0.616 175.368 176.094 -0.183 0.000 1.067 55 V CA 2.188 64.208 62.300 -0.467 0.000 1.047 55 V CB -1.523 29.876 31.823 -0.706 0.000 0.649 55 V HN 0.663 nan 8.190 nan 0.000 0.447 56 P HA -0.109 nan 4.420 nan 0.000 0.215 56 P C 1.777 179.052 177.300 -0.042 0.000 1.157 56 P CA 2.133 65.189 63.100 -0.072 0.000 0.856 56 P CB -0.091 31.574 31.700 -0.059 0.000 0.786 57 A N 1.319 124.124 122.820 -0.026 0.000 1.881 57 A HA -0.260 4.060 4.320 0.000 0.000 0.219 57 A C 2.598 180.169 177.584 -0.021 0.000 1.215 57 A CA 3.232 55.260 52.037 -0.015 0.000 0.648 57 A CB -1.787 17.214 19.000 0.001 0.000 0.832 57 A HN 0.264 nan 8.150 nan 0.000 0.455 58 A N -0.071 122.740 122.820 -0.015 0.000 1.884 58 A HA -0.204 4.116 4.320 0.000 0.000 0.219 58 A C 2.133 179.688 177.584 -0.049 0.000 1.197 58 A CA 1.948 53.963 52.037 -0.036 0.000 0.637 58 A CB -0.908 18.081 19.000 -0.017 0.000 0.827 58 A HN 0.630 nan 8.150 nan 0.000 0.450 59 I N -1.010 119.538 120.570 -0.037 0.000 2.194 59 I HA -0.322 3.848 4.170 0.000 0.000 0.246 59 I C 2.734 178.835 176.117 -0.027 0.000 1.093 59 I CA 1.915 63.198 61.300 -0.029 0.000 1.355 59 I CB -0.524 37.460 38.000 -0.026 0.000 1.046 59 I HN 0.382 nan 8.210 nan 0.000 0.413 60 Q N 2.035 121.818 119.800 -0.028 0.000 1.993 60 Q HA -0.218 4.122 4.340 0.000 0.000 0.202 60 Q C 2.133 178.116 176.000 -0.028 0.000 0.984 60 Q CA 2.121 57.909 55.803 -0.025 0.000 0.837 60 Q CB -0.227 28.497 28.738 -0.022 0.000 0.902 60 Q HN 0.607 nan 8.270 nan 0.000 0.423 61 K N -0.879 119.501 120.400 -0.034 0.000 2.209 61 K HA 0.002 4.322 4.320 0.000 0.000 0.204 61 K C 1.964 178.536 176.600 -0.048 0.000 1.048 61 K CA 1.230 57.493 56.287 -0.039 0.000 0.940 61 K CB -0.353 32.122 32.500 -0.041 0.000 0.729 61 K HN 0.166 nan 8.250 nan 0.000 0.451 62 A N 1.898 124.686 122.820 -0.052 0.000 1.898 62 A HA -0.083 4.237 4.320 0.000 0.000 0.216 62 A C 2.248 179.807 177.584 -0.042 0.000 1.181 62 A CA 1.370 53.376 52.037 -0.053 0.000 0.620 62 A CB -0.398 18.575 19.000 -0.044 0.000 0.819 62 A HN 0.185 nan 8.150 nan 0.000 0.442 63 M N -0.172 119.411 119.600 -0.028 0.000 2.082 63 M HA -0.215 4.265 4.480 0.000 0.000 0.258 63 M C 2.050 178.329 176.300 -0.035 0.000 1.069 63 M CA 2.241 57.527 55.300 -0.023 0.000 1.102 63 M CB -1.429 31.162 32.600 -0.015 0.000 1.336 63 M HN 0.757 nan 8.290 nan 0.000 0.404 64 E N 0.650 120.827 120.200 -0.037 0.000 2.070 64 E HA -0.214 4.136 4.350 0.000 0.000 0.197 64 E C 1.877 178.442 176.600 -0.057 0.000 1.004 64 E CA 1.701 58.077 56.400 -0.040 0.000 0.805 64 E CB -0.128 29.550 29.700 -0.036 0.000 0.744 64 E HN 0.244 nan 8.360 nan 0.000 0.451 65 K N 0.479 120.835 120.400 -0.074 0.000 2.032 65 K HA -0.105 4.215 4.320 0.000 0.000 0.209 65 K C 2.274 178.785 176.600 -0.148 0.000 1.048 65 K CA 1.391 57.610 56.287 -0.113 0.000 0.927 65 K CB -0.885 31.536 32.500 -0.132 0.000 0.712 65 K HN 0.326 nan 8.250 nan 0.000 0.441 66 A N 1.946 124.688 122.820 -0.131 0.000 1.883 66 A HA -0.208 4.112 4.320 0.000 0.000 0.217 66 A C 2.235 179.773 177.584 -0.077 0.000 1.186 66 A CA 1.583 53.549 52.037 -0.118 0.000 0.624 66 A CB -0.470 18.503 19.000 -0.045 0.000 0.822 66 A HN 0.269 nan 8.150 nan 0.000 0.444 67 R N -0.665 119.803 120.500 -0.054 0.000 2.127 67 R HA -0.068 4.272 4.340 0.000 0.000 0.238 67 R C 0.423 176.697 176.300 -0.044 0.000 1.134 67 R CA 0.746 56.824 56.100 -0.037 0.000 0.975 67 R CB -0.248 30.034 30.300 -0.029 0.000 0.865 67 R HN 0.412 nan 8.270 nan 0.000 0.447 68 R N 1.109 121.572 120.500 -0.062 0.000 2.560 68 R HA 0.060 4.400 4.340 0.000 0.000 0.270 68 R C 0.188 176.442 176.300 -0.076 0.000 1.074 68 R CA -0.634 55.430 56.100 -0.060 0.000 1.140 68 R CB -0.033 30.229 30.300 -0.064 0.000 1.073 68 R HN 0.070 nan 8.270 nan 0.000 0.527 69 N N 0.151 118.817 118.700 -0.056 0.000 2.688 69 N HA -0.170 4.570 4.740 0.000 0.000 0.258 69 N C -0.385 175.102 175.510 -0.038 0.000 1.016 69 N CA 0.584 53.604 53.050 -0.050 0.000 0.747 69 N CB -0.285 38.158 38.487 -0.074 0.000 0.895 69 N HN 0.423 nan 8.380 nan 0.000 0.543 70 M N -0.138 119.449 119.600 -0.021 0.000 2.066 70 M HA 0.523 5.003 4.480 0.000 0.000 0.203 70 M C 0.607 176.912 176.300 0.009 0.000 1.145 70 M CA -0.361 54.936 55.300 -0.004 0.000 1.084 70 M CB 0.392 32.989 32.600 -0.005 0.000 1.177 70 M HN 0.281 nan 8.290 nan 0.000 0.588 71 I N -0.280 120.296 120.570 0.011 0.000 2.908 71 I HA 0.234 4.404 4.170 0.000 0.000 0.300 71 I C -1.840 174.279 176.117 0.004 0.000 1.385 71 I CA -0.552 60.755 61.300 0.011 0.000 1.004 71 I CB 2.487 40.498 38.000 0.018 0.000 1.309 71 I HN 0.654 nan 8.210 nan 0.000 0.449 72 N N 5.279 123.980 118.700 0.001 0.000 2.407 72 N HA 0.602 5.342 4.740 0.000 0.000 0.277 72 N C -1.350 174.156 175.510 -0.005 0.000 0.995 72 N CA -0.518 52.530 53.050 -0.003 0.000 0.903 72 N CB 2.181 40.667 38.487 -0.001 0.000 1.218 72 N HN 0.155 nan 8.380 nan 0.000 0.487 73 V N 0.247 120.153 119.914 -0.012 0.000 2.732 73 V HA 0.717 4.837 4.120 0.000 0.000 0.310 73 V C 0.419 176.505 176.094 -0.015 0.000 1.053 73 V CA -1.210 61.080 62.300 -0.016 0.000 0.957 73 V CB 1.739 33.544 31.823 -0.030 0.000 1.018 73 V HN 0.784 nan 8.190 nan 0.000 0.452 74 A N 4.574 127.389 122.820 -0.009 0.000 3.091 74 A HA 0.461 4.781 4.320 0.000 0.000 0.264 74 A C 0.216 177.795 177.584 -0.009 0.000 1.673 74 A CA -0.248 51.787 52.037 -0.003 0.000 1.362 74 A CB -0.976 18.030 19.000 0.010 0.000 1.137 74 A HN 0.774 nan 8.150 nan 0.000 0.617 75 L N 1.693 122.902 121.223 -0.022 0.000 2.505 75 L HA 0.041 4.381 4.340 0.000 0.000 0.279 75 L C 0.641 177.498 176.870 -0.021 0.000 1.211 75 L CA -0.451 54.368 54.840 -0.035 0.000 1.059 75 L CB -0.894 41.130 42.059 -0.058 0.000 1.340 75 L HN 0.607 nan 8.230 nan 0.000 0.447 76 N N 4.291 122.985 118.700 -0.010 0.000 2.417 76 N HA -0.085 4.655 4.740 0.000 0.000 0.272 76 N C 0.933 176.443 175.510 0.000 0.000 1.304 76 N CA 0.749 53.799 53.050 0.000 0.000 0.906 76 N CB 0.192 38.684 38.487 0.008 0.000 1.135 76 N HN 0.700 nan 8.380 nan 0.000 0.483 77 N N 2.510 121.215 118.700 0.007 0.000 3.084 77 N HA -0.262 4.478 4.740 0.000 0.000 0.197 77 N C 0.310 175.834 175.510 0.024 0.000 0.452 77 N CA 2.070 55.132 53.050 0.019 0.000 1.891 77 N CB -1.515 36.985 38.487 0.022 0.000 1.456 77 N HN 0.622 nan 8.380 nan 0.000 0.380 78 G N 0.288 109.102 108.800 0.023 0.000 4.213 78 G HA2 0.378 4.338 3.960 0.000 0.000 0.274 78 G HA3 0.378 4.338 3.960 0.000 0.000 0.274 78 G C 0.002 174.879 174.900 -0.038 0.000 1.033 78 G CA 1.098 46.207 45.100 0.015 0.000 0.822 78 G HN 0.750 nan 8.290 nan 0.000 0.432 79 T N -0.201 114.334 114.554 -0.032 0.000 2.573 79 T HA 0.689 5.039 4.350 0.000 0.000 0.259 79 T C -0.606 174.061 174.700 -0.054 0.000 0.886 79 T CA -0.506 61.569 62.100 -0.043 0.000 1.110 79 T CB 0.673 69.529 68.868 -0.020 0.000 1.421 79 T HN 0.005 nan 8.240 nan 0.000 0.523 80 L N 1.525 122.711 121.223 -0.061 0.000 2.416 80 L HA 0.538 4.878 4.340 0.000 0.000 0.262 80 L C 1.402 178.254 176.870 -0.029 0.000 1.093 80 L CA -0.672 54.123 54.840 -0.074 0.000 0.801 80 L CB 0.635 42.612 42.059 -0.135 0.000 1.191 80 L HN 0.635 nan 8.230 nan 0.000 0.459 81 Q N 0.045 119.849 119.800 0.006 0.000 2.230 81 Q HA -0.030 4.310 4.340 0.000 0.000 0.202 81 Q C -0.347 175.762 176.000 0.181 0.000 0.963 81 Q CA 1.068 56.928 55.803 0.095 0.000 0.866 81 Q CB 0.264 29.095 28.738 0.155 0.000 0.931 81 Q HN 0.676 nan 8.270 nan 0.000 0.452 82 H N -4.381 114.655 119.070 -0.057 0.000 2.951 82 H HA 0.230 4.786 4.556 0.000 0.000 0.292 82 H C -3.147 172.115 175.328 -0.110 0.000 1.412 82 H CA -1.868 54.142 56.048 -0.064 0.000 1.206 82 H CB 0.163 29.898 29.762 -0.045 0.000 1.862 82 H HN -0.215 nan 8.280 nan 0.000 0.502 83 P HA 0.119 nan 4.420 nan 0.000 0.265 83 P C 0.284 177.281 177.300 -0.505 0.000 1.222 83 P CA 0.076 62.929 63.100 -0.411 0.000 0.767 83 P CB 0.860 32.386 31.700 -0.290 0.000 0.801 84 V N 1.173 120.746 119.914 -0.569 0.000 3.177 84 V HA 0.658 4.778 4.120 0.000 0.000 0.319 84 V C -0.149 175.746 176.094 -0.332 0.000 1.125 84 V CA -1.111 60.947 62.300 -0.404 0.000 1.029 84 V CB 2.055 33.662 31.823 -0.360 0.000 1.119 84 V HN 0.375 nan 8.190 nan 0.000 0.452 85 K N 0.917 121.233 120.400 -0.140 0.000 2.664 85 K HA 0.604 4.924 4.320 0.000 0.000 0.234 85 K C -0.118 176.480 176.600 -0.003 0.000 0.980 85 K CA -0.077 56.192 56.287 -0.029 0.000 0.996 85 K CB 0.887 33.456 32.500 0.116 0.000 1.190 85 K HN 1.240 nan 8.250 nan 0.000 0.479 86 G N 1.375 110.159 108.800 -0.027 0.000 2.451 86 G HA2 0.606 4.566 3.960 0.000 0.000 0.303 86 G HA3 0.606 4.566 3.960 0.000 0.000 0.303 86 G C -1.228 173.688 174.900 0.025 0.000 1.166 86 G CA -0.447 44.648 45.100 -0.008 0.000 0.884 86 G HN 0.383 nan 8.290 nan 0.000 0.514 87 V N 0.724 120.664 119.914 0.044 0.000 3.225 87 V HA 0.764 4.884 4.120 0.000 0.000 0.293 87 V C -1.800 174.364 176.094 0.117 0.000 1.405 87 V CA -0.761 61.579 62.300 0.067 0.000 1.038 87 V CB 2.401 34.262 31.823 0.062 0.000 1.123 87 V HN 1.197 nan 8.190 nan 0.000 0.447 88 H N 2.763 121.822 119.070 -0.018 0.000 3.139 88 H HA 0.360 4.916 4.556 0.000 0.000 0.325 88 H C -0.039 175.271 175.328 -0.030 0.000 1.146 88 H CA 0.742 56.773 56.048 -0.029 0.000 1.351 88 H CB 2.010 31.740 29.762 -0.052 0.000 2.005 88 H HN 1.016 nan 8.280 nan 0.000 0.517 89 T N 2.947 117.273 114.554 -0.380 0.000 14.002 89 T HA -0.261 4.089 4.350 0.000 0.000 0.419 89 T C 1.123 175.783 174.700 -0.067 0.000 1.441 89 T CA 2.211 64.203 62.100 -0.180 0.000 2.337 89 T CB -1.604 67.266 68.868 0.003 0.000 2.767 89 T HN 0.873 nan 8.240 nan 0.000 0.348 90 G N 0.519 109.314 108.800 -0.008 0.000 3.441 90 G HA2 0.455 4.415 3.960 0.000 0.000 0.263 90 G HA3 0.455 4.415 3.960 0.000 0.000 0.263 90 G C 0.022 174.943 174.900 0.036 0.000 1.014 90 G CA 1.033 46.137 45.100 0.007 0.000 0.833 90 G HN 0.813 nan 8.290 nan 0.000 0.514 91 S N 1.168 116.896 115.700 0.046 0.000 2.410 91 S HA 0.513 4.983 4.470 0.000 0.000 0.304 91 S C 0.004 174.647 174.600 0.072 0.000 1.095 91 S CA -0.745 57.489 58.200 0.057 0.000 1.089 91 S CB 0.253 63.471 63.200 0.032 0.000 0.968 91 S HN 0.308 nan 8.310 nan 0.000 0.480 92 R N 3.891 124.462 120.500 0.117 0.000 2.310 92 R HA 0.501 4.841 4.340 0.000 0.000 0.324 92 R C -0.947 175.403 176.300 0.082 0.000 0.955 92 R CA -0.666 55.521 56.100 0.145 0.000 0.830 92 R CB 1.262 31.704 30.300 0.235 0.000 1.154 92 R HN 0.377 nan 8.270 nan 0.000 0.458 93 V N 3.008 122.930 119.914 0.012 0.000 2.850 93 V HA 0.479 4.599 4.120 0.000 0.000 0.315 93 V C -0.607 175.482 176.094 -0.008 0.000 1.064 93 V CA -0.851 61.400 62.300 -0.082 0.000 0.979 93 V CB 1.796 33.571 31.823 -0.080 0.000 1.039 93 V HN 0.642 nan 8.190 nan 0.000 0.452 94 F N 3.578 123.389 119.950 -0.230 0.000 2.646 94 F HA 0.706 5.233 4.527 -0.000 0.000 0.364 94 F C -0.381 175.343 175.800 -0.128 0.000 1.137 94 F CA -0.638 57.274 58.000 -0.147 0.000 1.085 94 F CB 1.336 40.253 39.000 -0.137 0.000 1.331 94 F HN 0.425 nan 8.300 nan 0.000 0.472 95 M N 4.423 123.707 119.600 -0.527 0.000 2.291 95 M HA 0.444 4.924 4.480 0.000 0.000 0.324 95 M C -0.862 175.052 176.300 -0.644 0.000 1.148 95 M CA 0.267 55.303 55.300 -0.440 0.000 1.104 95 M CB 1.289 33.699 32.600 -0.317 0.000 1.483 95 M HN 0.679 nan 8.290 nan 0.000 0.467 96 Q N 3.156 122.745 119.800 -0.351 0.000 2.443 96 Q HA 0.379 4.719 4.340 0.000 0.000 0.258 96 Q C -2.817 173.113 176.000 -0.116 0.000 0.967 96 Q CA -1.481 54.169 55.803 -0.255 0.000 0.951 96 Q CB 2.061 30.706 28.738 -0.155 0.000 1.459 96 Q HN 0.345 nan 8.270 nan 0.000 0.415 97 P HA 0.152 nan 4.420 nan 0.000 0.271 97 P C -1.020 176.274 177.300 -0.011 0.000 1.220 97 P CA 0.301 63.376 63.100 -0.042 0.000 0.768 97 P CB 1.302 32.987 31.700 -0.026 0.000 0.848 98 A N 3.443 126.261 122.820 -0.004 0.000 2.580 98 A HA 0.574 4.894 4.320 0.000 0.000 0.275 98 A C 0.471 178.064 177.584 0.015 0.000 1.321 98 A CA -0.428 51.615 52.037 0.011 0.000 0.924 98 A CB 0.035 19.043 19.000 0.013 0.000 1.512 98 A HN 0.541 nan 8.150 nan 0.000 0.492 99 S N -1.462 114.249 115.700 0.019 0.000 2.652 99 S HA 0.175 4.645 4.470 0.000 0.000 0.270 99 S C 0.385 174.998 174.600 0.022 0.000 1.243 99 S CA -0.208 58.003 58.200 0.019 0.000 0.999 99 S CB 0.588 63.799 63.200 0.018 0.000 0.973 99 S HN 0.551 nan 8.310 nan 0.000 0.544 100 E N 1.265 121.477 120.200 0.021 0.000 2.381 100 E HA 0.089 4.439 4.350 0.000 0.000 0.198 100 E C 0.861 177.473 176.600 0.021 0.000 1.204 100 E CA 0.286 56.701 56.400 0.025 0.000 0.998 100 E CB -0.521 29.191 29.700 0.021 0.000 1.080 100 E HN 0.821 nan 8.360 nan 0.000 0.481 101 G N -1.097 107.715 108.800 0.020 0.000 2.937 101 G HA2 -0.105 3.855 3.960 0.000 0.000 0.162 101 G HA3 -0.105 3.855 3.960 0.000 0.000 0.162 101 G C 1.246 176.156 174.900 0.017 0.000 1.352 101 G CA -0.062 45.047 45.100 0.015 0.000 0.843 101 G HN 0.168 nan 8.290 nan 0.000 0.965 102 T N 1.007 115.572 114.554 0.019 0.000 2.699 102 T HA 0.295 4.645 4.350 0.000 0.000 0.268 102 T C 1.697 176.410 174.700 0.021 0.000 1.036 102 T CA 2.102 64.214 62.100 0.019 0.000 1.147 102 T CB -0.502 68.379 68.868 0.020 0.000 0.862 102 T HN 1.675 nan 8.240 nan 0.000 0.446 103 G N 0.680 109.497 108.800 0.028 0.000 2.587 103 G HA2 -0.151 3.809 3.960 0.000 0.000 0.212 103 G HA3 -0.151 3.809 3.960 0.000 0.000 0.212 103 G C -0.696 174.225 174.900 0.035 0.000 1.327 103 G CA -0.358 44.763 45.100 0.035 0.000 0.898 103 G HN 0.593 nan 8.290 nan 0.000 0.551 104 I N 0.341 120.932 120.570 0.035 0.000 2.385 104 I HA 0.731 4.901 4.170 0.000 0.000 0.294 104 I C -0.038 176.087 176.117 0.015 0.000 0.988 104 I CA -1.166 60.149 61.300 0.025 0.000 1.265 104 I CB 0.671 38.690 38.000 0.031 0.000 1.388 104 I HN 0.473 nan 8.210 nan 0.000 0.480 105 I N 8.049 128.623 120.570 0.007 0.000 2.595 105 I HA 0.499 4.669 4.170 0.000 0.000 0.276 105 I C -0.696 175.420 176.117 -0.003 0.000 1.109 105 I CA -0.125 61.179 61.300 0.006 0.000 1.084 105 I CB 1.292 39.299 38.000 0.011 0.000 1.206 105 I HN 0.650 nan 8.210 nan 0.000 0.486 106 A N 3.658 126.474 122.820 -0.006 0.000 2.609 106 A HA 0.887 5.207 4.320 0.000 0.000 0.291 106 A C 0.012 177.589 177.584 -0.012 0.000 1.096 106 A CA -0.232 51.796 52.037 -0.016 0.000 0.684 106 A CB 1.157 20.141 19.000 -0.025 0.000 1.282 106 A HN 0.596 nan 8.150 nan 0.000 0.412 107 G N 0.067 108.857 108.800 -0.018 0.000 2.711 107 G HA2 0.434 4.394 3.960 0.000 0.000 0.186 107 G HA3 0.434 4.394 3.960 0.000 0.000 0.186 107 G C 1.078 175.974 174.900 -0.008 0.000 1.635 107 G CA 0.570 45.664 45.100 -0.010 0.000 1.065 107 G HN 1.487 nan 8.290 nan 0.000 0.545 108 G N -0.113 108.684 108.800 -0.006 0.000 2.529 108 G HA2 0.186 4.146 3.960 0.000 0.000 0.167 108 G HA3 0.186 4.146 3.960 0.000 0.000 0.167 108 G C 1.966 176.862 174.900 -0.007 0.000 1.615 108 G CA 2.001 47.099 45.100 -0.002 0.000 0.885 108 G HN 1.132 nan 8.290 nan 0.000 0.394 109 A N -0.930 121.883 122.820 -0.012 0.000 2.093 109 A HA -0.131 4.189 4.320 0.000 0.000 0.222 109 A C 2.446 180.013 177.584 -0.029 0.000 1.162 109 A CA 2.233 54.260 52.037 -0.018 0.000 0.655 109 A CB -0.459 18.521 19.000 -0.033 0.000 0.805 109 A HN 0.415 nan 8.150 nan 0.000 0.461 110 M N -0.220 119.360 119.600 -0.034 0.000 2.103 110 M HA -0.272 4.208 4.480 0.000 0.000 0.255 110 M C 2.349 178.628 176.300 -0.035 0.000 1.074 110 M CA 2.583 57.857 55.300 -0.043 0.000 1.090 110 M CB -0.911 31.664 32.600 -0.043 0.000 1.325 110 M HN 0.785 nan 8.290 nan 0.000 0.403 111 R N -0.346 120.141 120.500 -0.021 0.000 2.080 111 R HA 0.171 4.511 4.340 0.000 0.000 0.222 111 R C 2.238 178.535 176.300 -0.007 0.000 1.107 111 R CA 1.137 57.230 56.100 -0.013 0.000 0.980 111 R CB -0.962 29.336 30.300 -0.003 0.000 0.879 111 R HN 0.197 nan 8.270 nan 0.000 0.439 112 A N 2.250 125.069 122.820 -0.001 0.000 1.915 112 A HA -0.248 4.072 4.320 0.000 0.000 0.220 112 A C 2.493 180.081 177.584 0.008 0.000 1.198 112 A CA 2.737 54.779 52.037 0.009 0.000 0.647 112 A CB -1.070 17.938 19.000 0.014 0.000 0.825 112 A HN 0.388 nan 8.150 nan 0.000 0.456 113 V N -2.134 117.778 119.914 -0.003 0.000 2.548 113 V HA -0.113 4.007 4.120 0.000 0.000 0.249 113 V C 2.224 178.307 176.094 -0.018 0.000 1.055 113 V CA 1.897 64.195 62.300 -0.003 0.000 1.065 113 V CB -0.814 31.000 31.823 -0.016 0.000 0.681 113 V HN 0.471 nan 8.190 nan 0.000 0.462 114 L N 0.350 121.555 121.223 -0.030 0.000 2.093 114 L HA -0.089 4.251 4.340 0.000 0.000 0.208 114 L C 2.870 179.713 176.870 -0.045 0.000 1.085 114 L CA 2.136 56.947 54.840 -0.048 0.000 0.755 114 L CB -0.713 41.317 42.059 -0.048 0.000 0.904 114 L HN 0.499 nan 8.230 nan 0.000 0.435 115 E N 0.721 120.916 120.200 -0.009 0.000 2.058 115 E HA -0.219 4.131 4.350 0.000 0.000 0.194 115 E C 2.128 178.741 176.600 0.021 0.000 0.997 115 E CA 2.216 58.630 56.400 0.023 0.000 0.801 115 E CB 0.096 29.815 29.700 0.032 0.000 0.746 115 E HN 0.408 nan 8.360 nan 0.000 0.450 116 V N -1.643 118.277 119.914 0.010 0.000 2.649 116 V HA 0.139 4.259 4.120 0.000 0.000 0.248 116 V C 2.341 178.429 176.094 -0.010 0.000 1.054 116 V CA 1.230 63.537 62.300 0.012 0.000 1.073 116 V CB -0.561 31.272 31.823 0.017 0.000 0.699 116 V HN 0.298 nan 8.190 nan 0.000 0.463 117 A N 0.713 123.515 122.820 -0.031 0.000 2.076 117 A HA 0.255 4.575 4.320 0.000 0.000 0.220 117 A C 2.272 179.803 177.584 -0.087 0.000 1.160 117 A CA 2.021 54.029 52.037 -0.049 0.000 0.653 117 A CB -0.997 17.968 19.000 -0.058 0.000 0.801 117 A HN 1.782 nan 8.150 nan 0.000 0.455 118 G N -2.727 105.990 108.800 -0.139 0.000 2.184 118 G HA2 -0.152 3.808 3.960 0.000 0.000 0.206 118 G HA3 -0.152 3.808 3.960 0.000 0.000 0.206 118 G C 0.149 174.660 174.900 -0.648 0.000 0.995 118 G CA -0.080 44.865 45.100 -0.259 0.000 0.651 118 G HN 1.026 nan 8.290 nan 0.000 0.511 119 V N 1.360 121.014 119.914 -0.434 0.000 2.637 119 V HA 0.499 4.619 4.120 0.000 0.000 0.296 119 V C 1.219 177.038 176.094 -0.460 0.000 1.046 119 V CA 0.241 62.306 62.300 -0.392 0.000 1.066 119 V CB 1.101 32.817 31.823 -0.177 0.000 0.968 119 V HN 0.352 nan 8.190 nan 0.000 0.483 120 H N 1.763 120.826 119.070 -0.012 0.000 3.400 120 H HA 0.279 4.835 4.556 0.000 0.000 0.251 120 H C -0.127 175.196 175.328 -0.009 0.000 1.040 120 H CA -0.116 55.927 56.048 -0.009 0.000 1.175 120 H CB 0.794 30.553 29.762 -0.006 0.000 1.487 120 H HN 0.570 nan 8.280 nan 0.000 0.505 121 N N 1.765 120.510 118.700 0.076 0.000 2.716 121 N HA 0.311 5.051 4.740 0.000 0.000 0.253 121 N C -0.832 174.681 175.510 0.006 0.000 1.170 121 N CA 0.014 53.090 53.050 0.043 0.000 0.807 121 N CB 2.754 41.270 38.487 0.047 0.000 1.183 121 N HN -0.013 nan 8.380 nan 0.000 0.524 122 V N -0.989 118.923 119.914 -0.004 0.000 2.932 122 V HA 0.637 4.757 4.120 0.000 0.000 0.307 122 V C -0.804 175.283 176.094 -0.012 0.000 1.147 122 V CA -1.205 61.081 62.300 -0.023 0.000 0.951 122 V CB 1.848 33.639 31.823 -0.053 0.000 1.031 122 V HN 0.188 nan 8.190 nan 0.000 0.426 123 L N 1.497 122.717 121.223 -0.006 0.000 2.599 123 L HA 0.979 5.319 4.340 0.000 0.000 0.241 123 L C 0.349 177.237 176.870 0.030 0.000 1.207 123 L CA -0.822 54.029 54.840 0.017 0.000 0.987 123 L CB 0.273 42.355 42.059 0.038 0.000 1.318 123 L HN 0.925 nan 8.230 nan 0.000 0.458 124 A N 1.598 124.416 122.820 -0.004 0.000 2.310 124 A HA 0.812 5.132 4.320 0.000 0.000 0.299 124 A C 0.035 177.616 177.584 -0.005 0.000 1.147 124 A CA -0.495 51.537 52.037 -0.008 0.000 0.818 124 A CB 1.097 20.055 19.000 -0.070 0.000 1.096 124 A HN 0.477 nan 8.150 nan 0.000 0.495 125 K N 1.854 122.253 120.400 -0.002 0.000 2.616 125 K HA 0.631 4.951 4.320 0.000 0.000 0.241 125 K C -0.672 175.703 176.600 -0.376 0.000 0.961 125 K CA 0.080 56.297 56.287 -0.117 0.000 0.942 125 K CB 0.979 33.438 32.500 -0.069 0.000 1.153 125 K HN 0.862 nan 8.250 nan 0.000 0.452 126 A N 4.293 126.926 122.820 -0.311 0.000 2.304 126 A HA 0.757 5.077 4.320 0.000 0.000 0.301 126 A C -1.011 176.385 177.584 -0.313 0.000 1.132 126 A CA -0.462 51.343 52.037 -0.387 0.000 0.819 126 A CB 0.092 18.996 19.000 -0.159 0.000 1.094 126 A HN 0.795 nan 8.150 nan 0.000 0.492 127 Y N -1.439 118.875 120.300 0.023 0.000 2.896 127 Y HA 0.754 5.304 4.550 -0.000 0.000 0.317 127 Y C 1.045 176.948 175.900 0.006 0.000 1.444 127 Y CA -0.886 57.220 58.100 0.009 0.000 1.084 127 Y CB 0.300 38.760 38.460 0.001 0.000 1.382 127 Y HN 1.620 nan 8.280 nan 0.000 0.471 128 G N 0.785 109.727 108.800 0.238 0.000 3.594 128 G HA2 -0.294 3.666 3.960 0.000 0.000 0.285 128 G HA3 -0.294 3.666 3.960 0.000 0.000 0.285 128 G C -0.158 174.787 174.900 0.076 0.000 1.551 128 G CA 0.146 45.314 45.100 0.113 0.000 1.061 128 G HN 1.048 nan 8.290 nan 0.000 0.624 129 S N 0.907 116.647 115.700 0.066 0.000 2.541 129 S HA 0.611 5.081 4.470 0.000 0.000 0.283 129 S C 1.207 175.828 174.600 0.036 0.000 1.196 129 S CA 0.950 59.173 58.200 0.040 0.000 1.062 129 S CB 1.436 64.652 63.200 0.027 0.000 1.009 129 S HN 1.606 nan 8.310 nan 0.000 0.502 130 T N 0.961 115.529 114.554 0.025 0.000 3.085 130 T HA 0.244 4.594 4.350 0.000 0.000 0.264 130 T C 0.311 175.013 174.700 0.004 0.000 1.019 130 T CA -0.448 61.662 62.100 0.016 0.000 0.910 130 T CB -0.651 68.230 68.868 0.021 0.000 1.059 130 T HN 0.550 nan 8.240 nan 0.000 0.542 131 N N 3.817 122.518 118.700 0.001 0.000 2.440 131 N HA 0.121 4.861 4.740 0.000 0.000 0.265 131 N C -0.867 174.627 175.510 -0.027 0.000 1.239 131 N CA -1.412 51.633 53.050 -0.008 0.000 0.909 131 N CB 1.041 39.522 38.487 -0.010 0.000 1.066 131 N HN 0.025 nan 8.380 nan 0.000 0.474 132 P HA -0.216 nan 4.420 nan 0.000 0.214 132 P C 1.333 178.579 177.300 -0.091 0.000 1.163 132 P CA 1.505 64.583 63.100 -0.037 0.000 0.883 132 P CB 0.071 31.771 31.700 -0.000 0.000 0.788 133 I N -0.388 120.121 120.570 -0.100 0.000 2.290 133 I HA -0.280 3.890 4.170 0.000 0.000 0.253 133 I C 2.164 178.120 176.117 -0.269 0.000 1.112 133 I CA 1.570 62.744 61.300 -0.210 0.000 1.377 133 I CB -0.661 37.185 38.000 -0.256 0.000 1.060 133 I HN 0.037 nan 8.210 nan 0.000 0.428 134 N N -0.277 118.322 118.700 -0.168 0.000 2.436 134 N HA 0.016 4.756 4.740 0.000 0.000 0.178 134 N C 1.934 177.359 175.510 -0.143 0.000 1.026 134 N CA 0.682 53.649 53.050 -0.138 0.000 0.880 134 N CB -0.200 38.287 38.487 -0.000 0.000 1.061 134 N HN 0.077 nan 8.380 nan 0.000 0.434 135 V N 1.660 121.514 119.914 -0.101 0.000 2.231 135 V HA -0.224 3.896 4.120 0.000 0.000 0.250 135 V C 2.474 178.485 176.094 -0.137 0.000 1.058 135 V CA 1.798 64.045 62.300 -0.087 0.000 1.022 135 V CB -0.803 30.983 31.823 -0.062 0.000 0.640 135 V HN 0.124 nan 8.190 nan 0.000 0.445 136 V N 0.197 120.003 119.914 -0.180 0.000 2.282 136 V HA -0.374 3.746 4.120 0.000 0.000 0.249 136 V C 2.633 178.544 176.094 -0.304 0.000 1.057 136 V CA 2.981 65.150 62.300 -0.220 0.000 1.032 136 V CB -0.546 31.126 31.823 -0.251 0.000 0.645 136 V HN 0.600 nan 8.190 nan 0.000 0.447 137 R N -0.291 119.933 120.500 -0.461 0.000 2.073 137 R HA -0.110 4.230 4.340 0.000 0.000 0.234 137 R C 2.334 178.469 176.300 -0.274 0.000 1.134 137 R CA 1.846 57.644 56.100 -0.504 0.000 0.952 137 R CB -0.710 29.156 30.300 -0.723 0.000 0.850 137 R HN 0.609 nan 8.270 nan 0.000 0.433 138 A N 0.033 122.741 122.820 -0.187 0.000 1.908 138 A HA -0.156 4.164 4.320 0.000 0.000 0.218 138 A C 2.173 179.713 177.584 -0.074 0.000 1.181 138 A CA 2.102 54.102 52.037 -0.062 0.000 0.627 138 A CB -0.961 18.034 19.000 -0.007 0.000 0.818 138 A HN 0.501 nan 8.150 nan 0.000 0.445 139 T N 0.499 114.993 114.554 -0.100 0.000 2.652 139 T HA -0.146 4.204 4.350 0.000 0.000 0.267 139 T C 1.810 176.460 174.700 -0.084 0.000 1.039 139 T CA 1.567 63.612 62.100 -0.091 0.000 1.153 139 T CB -0.476 68.337 68.868 -0.093 0.000 0.863 139 T HN 0.432 nan 8.240 nan 0.000 0.428 140 I N 1.541 122.057 120.570 -0.089 0.000 2.069 140 I HA -0.259 3.911 4.170 0.000 0.000 0.237 140 I C 2.703 178.794 176.117 -0.044 0.000 1.053 140 I CA 1.821 63.087 61.300 -0.056 0.000 1.311 140 I CB -0.544 37.433 38.000 -0.038 0.000 1.030 140 I HN 0.335 nan 8.210 nan 0.000 0.398 141 D N 1.024 121.397 120.400 -0.044 0.000 2.191 141 D HA -0.208 4.432 4.640 0.000 0.000 0.195 141 D C 1.989 178.271 176.300 -0.030 0.000 1.003 141 D CA 1.906 55.893 54.000 -0.021 0.000 0.867 141 D CB -0.154 40.644 40.800 -0.004 0.000 0.926 141 D HN 0.443 nan 8.370 nan 0.000 0.450 142 G N 1.339 110.109 108.800 -0.050 0.000 2.552 142 G HA2 -0.229 3.731 3.960 0.000 0.000 0.216 142 G HA3 -0.229 3.731 3.960 0.000 0.000 0.216 142 G C 2.041 176.887 174.900 -0.090 0.000 1.240 142 G CA 1.137 46.191 45.100 -0.076 0.000 0.796 142 G HN 0.367 nan 8.290 nan 0.000 0.568 143 L N 0.560 121.730 121.223 -0.090 0.000 2.051 143 L HA -0.178 4.162 4.340 0.000 0.000 0.214 143 L C 2.772 179.608 176.870 -0.057 0.000 1.076 143 L CA 1.834 56.622 54.840 -0.086 0.000 0.758 143 L CB -0.529 41.488 42.059 -0.071 0.000 0.890 143 L HN 0.406 nan 8.230 nan 0.000 0.433 144 E N 0.422 120.600 120.200 -0.037 0.000 2.265 144 E HA -0.236 4.114 4.350 0.000 0.000 0.196 144 E C 1.744 178.339 176.600 -0.007 0.000 0.996 144 E CA 1.172 57.563 56.400 -0.015 0.000 0.832 144 E CB 0.080 29.778 29.700 -0.004 0.000 0.756 144 E HN 0.460 nan 8.360 nan 0.000 0.491 145 N N 0.440 119.130 118.700 -0.017 0.000 2.207 145 N HA -0.036 4.704 4.740 0.000 0.000 0.182 145 N C 0.697 176.229 175.510 0.036 0.000 1.020 145 N CA 0.881 53.933 53.050 0.004 0.000 0.858 145 N CB -0.194 38.289 38.487 -0.007 0.000 0.991 145 N HN 0.258 nan 8.380 nan 0.000 0.427 146 M N 1.039 120.639 119.600 -0.001 0.000 2.248 146 M HA 0.058 4.538 4.480 0.000 0.000 0.343 146 M C -1.164 175.225 176.300 0.149 0.000 1.243 146 M CA 0.138 55.503 55.300 0.109 0.000 1.025 146 M CB 0.081 32.620 32.600 -0.102 0.000 1.759 146 M HN 0.032 nan 8.290 nan 0.000 0.452 147 N N 2.084 120.914 118.700 0.216 0.000 2.370 147 N HA 0.541 5.281 4.740 0.000 0.000 0.303 147 N C -0.974 174.568 175.510 0.053 0.000 1.103 147 N CA -0.892 52.205 53.050 0.079 0.000 0.848 147 N CB 1.520 40.026 38.487 0.030 0.000 1.235 147 N HN 0.803 nan 8.380 nan 0.000 0.496 148 S N 0.245 115.961 115.700 0.027 0.000 2.603 148 S HA 0.301 4.771 4.470 0.000 0.000 0.268 148 S C -1.496 173.099 174.600 -0.007 0.000 1.317 148 S CA -0.911 57.298 58.200 0.015 0.000 1.012 148 S CB 1.175 64.381 63.200 0.010 0.000 0.926 148 S HN 0.522 nan 8.310 nan 0.000 0.539 149 P HA -0.210 nan 4.420 nan 0.000 0.215 149 P C 1.439 178.729 177.300 -0.016 0.000 1.157 149 P CA 1.502 64.590 63.100 -0.021 0.000 0.863 149 P CB -0.145 31.546 31.700 -0.015 0.000 0.787 150 E N -0.797 119.398 120.200 -0.009 0.000 2.209 150 E HA -0.186 4.164 4.350 0.000 0.000 0.196 150 E C 1.951 178.547 176.600 -0.007 0.000 0.993 150 E CA 1.104 57.500 56.400 -0.007 0.000 0.819 150 E CB -0.911 28.787 29.700 -0.003 0.000 0.745 150 E HN 0.153 nan 8.360 nan 0.000 0.477 151 M N 1.171 120.766 119.600 -0.008 0.000 2.123 151 M HA -0.039 4.441 4.480 0.000 0.000 0.263 151 M C 2.452 178.744 176.300 -0.013 0.000 1.069 151 M CA 0.717 56.013 55.300 -0.007 0.000 1.133 151 M CB -0.560 32.038 32.600 -0.003 0.000 1.356 151 M HN 0.006 nan 8.290 nan 0.000 0.415 152 V N 0.427 120.327 119.914 -0.022 0.000 2.392 152 V HA -0.224 3.896 4.120 0.000 0.000 0.249 152 V C 2.446 178.527 176.094 -0.023 0.000 1.059 152 V CA 1.735 64.016 62.300 -0.031 0.000 1.051 152 V CB -1.479 30.313 31.823 -0.051 0.000 0.658 152 V HN 0.523 nan 8.190 nan 0.000 0.455 153 A N -0.665 122.143 122.820 -0.019 0.000 2.167 153 A HA 0.273 4.593 4.320 0.000 0.000 0.214 153 A C 2.256 179.834 177.584 -0.010 0.000 1.151 153 A CA 1.312 53.340 52.037 -0.014 0.000 0.735 153 A CB -0.316 18.677 19.000 -0.012 0.000 0.802 153 A HN 0.522 nan 8.150 nan 0.000 0.467 154 A N 0.301 123.115 122.820 -0.009 0.000 1.903 154 A HA 0.041 4.361 4.320 0.000 0.000 0.213 154 A C 2.023 179.604 177.584 -0.006 0.000 1.185 154 A CA 1.334 53.367 52.037 -0.006 0.000 0.628 154 A CB -0.275 18.723 19.000 -0.005 0.000 0.830 154 A HN 0.441 nan 8.150 nan 0.000 0.446 155 K N 0.221 120.616 120.400 -0.008 0.000 2.009 155 K HA -0.129 4.191 4.320 0.000 0.000 0.210 155 K C 0.747 177.343 176.600 -0.007 0.000 1.049 155 K CA 1.366 57.649 56.287 -0.007 0.000 0.929 155 K CB -0.165 32.330 32.500 -0.009 0.000 0.714 155 K HN 0.556 nan 8.250 nan 0.000 0.440 156 R N -0.757 119.738 120.500 -0.009 0.000 2.691 156 R HA 0.492 4.832 4.340 0.000 0.000 0.259 156 R C 0.789 177.085 176.300 -0.007 0.000 1.048 156 R CA -0.306 55.789 56.100 -0.008 0.000 1.086 156 R CB 0.937 31.231 30.300 -0.010 0.000 1.166 156 R HN 0.252 nan 8.270 nan 0.000 0.526 157 G N 0.033 108.829 108.800 -0.006 0.000 4.315 157 G HA2 -0.352 3.608 3.960 0.000 0.000 0.280 157 G HA3 -0.352 3.608 3.960 0.000 0.000 0.280 157 G C -0.677 174.221 174.900 -0.004 0.000 1.649 157 G CA 0.397 45.494 45.100 -0.005 0.000 1.108 157 G HN 0.667 nan 8.290 nan 0.000 0.667 158 K N 0.000 120.398 120.400 -0.004 0.000 2.780 158 K HA 0.000 4.320 4.320 0.000 0.000 0.191 158 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 158 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 158 K HN 0.000 nan 8.250 nan 0.000 0.543