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 3mdg_1_B DATA FIRST_RESID 18 DATA SEQUENCE TQFGNKYIQQ TKPLTLERTI NLYPLTNYTF GTKEPLYEKD SSVAARFQRM DATA SEQUENCE REEFDKIGMR RTVEGVLIVH EHRLPHVLLL QLGTTFFKLP GGELNPGEDE DATA SEQUENCE VEGLKRLMTE ILGRQDGVLQ DWVIDDCIGN WWRPNFEPPQ YPYIPAHITK DATA SEQUENCE PKEHKKLFLV QLQEKALFAV PKNYKLVAAP LFELYDNAPG YGPIISSLPQ DATA SEQUENCE LLSRFNFIYN 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 18 T HA 0.000 nan 4.350 nan 0.000 0.228 18 T C 0.000 174.563 174.700 -0.229 0.000 1.109 18 T CA 0.000 62.038 62.100 -0.104 0.000 1.349 18 T CB 0.000 68.888 68.868 0.033 0.000 0.612 19 Q N 0.719 120.189 119.800 -0.550 0.000 2.408 19 Q HA 0.233 4.902 4.340 0.549 0.000 0.205 19 Q C -0.171 175.528 176.000 -0.503 0.000 0.919 19 Q CA 0.555 56.033 55.803 -0.542 0.000 0.932 19 Q CB -0.278 28.088 28.738 -0.621 0.000 1.058 19 Q HN 0.660 nan 8.270 nan 0.000 0.517 20 F N 1.086 121.045 119.950 0.016 0.000 2.578 20 F HA 0.756 5.613 4.527 0.549 0.000 0.314 20 F C 0.516 176.329 175.800 0.021 0.000 1.225 20 F CA -0.514 57.495 58.000 0.015 0.000 1.215 20 F CB 0.714 39.722 39.000 0.013 0.000 1.448 20 F HN 0.109 nan 8.300 nan 0.000 0.548 21 G N -0.087 108.772 108.800 0.097 0.000 2.328 21 G HA2 0.081 4.370 3.960 0.549 0.000 0.299 21 G HA3 0.081 4.370 3.960 0.549 0.000 0.299 21 G C -1.538 173.388 174.900 0.042 0.000 1.435 21 G CA -1.334 43.818 45.100 0.086 0.000 0.865 21 G HN 0.013 nan 8.290 nan 0.000 0.601 22 N N 0.178 118.903 118.700 0.041 0.000 2.407 22 N HA 0.244 5.314 4.740 0.549 0.000 0.250 22 N C -0.154 175.355 175.510 -0.001 0.000 1.236 22 N CA 0.310 53.347 53.050 -0.022 0.000 0.879 22 N CB 0.669 39.100 38.487 -0.093 0.000 1.088 22 N HN 0.360 nan 8.380 nan 0.000 0.450 23 K N 1.949 122.313 120.400 -0.059 0.000 2.262 23 K HA 0.203 4.852 4.320 0.549 0.000 0.282 23 K C -0.747 175.806 176.600 -0.079 0.000 1.066 23 K CA -0.174 56.101 56.287 -0.020 0.000 0.901 23 K CB 0.141 32.624 32.500 -0.029 0.000 1.089 23 K HN 0.398 nan 8.250 nan 0.000 0.476 24 Y N 3.474 123.773 120.300 -0.002 0.000 2.613 24 Y HA 0.176 5.055 4.550 0.549 0.000 0.354 24 Y C 0.392 176.293 175.900 0.001 0.000 1.063 24 Y CA -0.348 57.754 58.100 0.002 0.000 1.384 24 Y CB -0.058 38.405 38.460 0.005 0.000 1.199 24 Y HN 0.460 nan 8.280 nan 0.000 0.517 25 I N 3.924 124.523 120.570 0.049 0.000 2.662 25 I HA -0.089 4.411 4.170 0.549 0.000 0.285 25 I C 0.205 176.360 176.117 0.063 0.000 1.161 25 I CA 0.444 61.766 61.300 0.037 0.000 1.415 25 I CB 0.369 38.367 38.000 -0.003 0.000 1.385 25 I HN 0.517 nan 8.210 nan 0.000 0.552 26 Q N 4.755 124.586 119.800 0.052 0.000 2.204 26 Q HA 0.275 4.945 4.340 0.549 0.000 0.254 26 Q C -0.424 175.594 176.000 0.030 0.000 0.981 26 Q CA -0.574 55.257 55.803 0.047 0.000 0.897 26 Q CB 1.122 29.886 28.738 0.043 0.000 1.273 26 Q HN 0.519 nan 8.270 nan 0.000 0.464 27 Q N 0.031 119.847 119.800 0.027 0.000 2.283 27 Q HA -0.041 4.629 4.340 0.549 0.000 0.301 27 Q C -0.182 175.825 176.000 0.013 0.000 1.063 27 Q CA 0.636 56.450 55.803 0.018 0.000 0.952 27 Q CB 0.622 29.370 28.738 0.017 0.000 1.166 27 Q HN 0.772 nan 8.270 nan 0.000 0.381 28 T N 3.803 118.361 114.554 0.007 0.000 2.732 28 T HA -0.062 4.617 4.350 0.549 0.000 0.261 28 T C -0.053 174.647 174.700 0.000 0.000 1.040 28 T CA 1.033 63.135 62.100 0.003 0.000 1.145 28 T CB 0.059 68.927 68.868 -0.000 0.000 0.866 28 T HN 0.574 nan 8.240 nan 0.000 0.427 29 K N 2.682 123.080 120.400 -0.004 0.000 2.355 29 K HA 0.224 4.874 4.320 0.549 0.000 0.270 29 K C -2.828 173.769 176.600 -0.006 0.000 1.003 29 K CA -1.609 54.673 56.287 -0.008 0.000 0.957 29 K CB -0.361 32.130 32.500 -0.015 0.000 0.939 29 K HN 0.095 nan 8.250 nan 0.000 0.482 30 P HA -0.036 nan 4.420 nan 0.000 0.268 30 P C 0.699 177.995 177.300 -0.008 0.000 1.208 30 P CA -0.385 62.712 63.100 -0.004 0.000 0.777 30 P CB 0.332 32.028 31.700 -0.007 0.000 0.875 31 L N 1.956 123.180 121.223 0.001 0.000 2.265 31 L HA -0.113 4.556 4.340 0.549 0.000 0.215 31 L C 2.190 179.051 176.870 -0.014 0.000 1.117 31 L CA 2.083 56.925 54.840 0.004 0.000 0.782 31 L CB -2.011 40.063 42.059 0.025 0.000 0.914 31 L HN 0.467 nan 8.230 nan 0.000 0.441 32 T N -4.630 109.913 114.554 -0.018 0.000 2.995 32 T HA -0.130 4.550 4.350 0.549 0.000 0.269 32 T C 1.797 176.461 174.700 -0.059 0.000 1.091 32 T CA 0.813 62.893 62.100 -0.034 0.000 1.128 32 T CB -0.161 68.694 68.868 -0.022 0.000 0.891 32 T HN 0.149 nan 8.240 nan 0.000 0.492 33 L N 0.374 121.566 121.223 -0.051 0.000 2.362 33 L HA 0.477 5.146 4.340 0.549 0.000 0.204 33 L C 0.731 177.556 176.870 -0.074 0.000 1.060 33 L CA 0.874 55.678 54.840 -0.059 0.000 0.827 33 L CB 0.263 42.298 42.059 -0.040 0.000 1.027 33 L HN 0.313 nan 8.230 nan 0.000 0.474 34 E N 0.067 120.231 120.200 -0.060 0.000 2.279 34 E HA 0.276 4.956 4.350 0.549 0.000 0.252 34 E C -1.031 175.540 176.600 -0.047 0.000 0.894 34 E CA -0.662 55.699 56.400 -0.065 0.000 0.785 34 E CB 1.007 30.681 29.700 -0.044 0.000 1.237 34 E HN -0.107 nan 8.360 nan 0.000 0.418 35 R N 2.728 123.188 120.500 -0.068 0.000 2.239 35 R HA 0.303 4.972 4.340 0.549 0.000 0.332 35 R C -1.228 175.110 176.300 0.064 0.000 0.988 35 R CA -0.113 55.996 56.100 0.014 0.000 0.859 35 R CB 0.917 31.224 30.300 0.012 0.000 1.148 35 R HN 0.269 nan 8.270 nan 0.000 0.482 36 T N 5.479 120.063 114.554 0.051 0.000 2.806 36 T HA 0.492 5.171 4.350 0.549 0.000 0.290 36 T C -0.210 174.526 174.700 0.059 0.000 0.966 36 T CA -0.332 61.786 62.100 0.029 0.000 1.060 36 T CB 0.654 69.529 68.868 0.012 0.000 0.927 36 T HN 0.301 nan 8.240 nan 0.000 0.485 37 I N 3.118 123.718 120.570 0.050 0.000 2.533 37 I HA 0.311 4.810 4.170 0.549 0.000 0.290 37 I C -0.128 176.035 176.117 0.077 0.000 1.056 37 I CA -0.999 60.353 61.300 0.087 0.000 1.057 37 I CB 1.878 39.943 38.000 0.109 0.000 1.240 37 I HN 0.604 nan 8.210 nan 0.000 0.423 38 N N 6.158 124.871 118.700 0.022 0.000 2.430 38 N HA 0.459 5.528 4.740 0.549 0.000 0.265 38 N C -0.898 174.502 175.510 -0.184 0.000 1.100 38 N CA -0.235 52.733 53.050 -0.136 0.000 0.961 38 N CB 1.025 39.424 38.487 -0.146 0.000 1.075 38 N HN 0.371 nan 8.380 nan 0.000 0.478 39 L N 3.212 124.262 121.223 -0.287 0.000 2.322 39 L HA 0.481 5.151 4.340 0.549 0.000 0.281 39 L C -0.786 176.029 176.870 -0.092 0.000 1.014 39 L CA -0.860 53.914 54.840 -0.110 0.000 0.815 39 L CB 0.643 42.659 42.059 -0.072 0.000 1.247 39 L HN 0.479 nan 8.230 nan 0.000 0.421 40 Y N 2.063 122.515 120.300 0.255 0.000 2.567 40 Y HA 0.482 5.360 4.550 0.547 0.000 0.333 40 Y C -2.151 173.701 175.900 -0.081 0.000 1.106 40 Y CA -2.701 55.490 58.100 0.152 0.000 1.157 40 Y CB 0.921 39.437 38.460 0.094 0.000 1.277 40 Y HN 0.399 nan 8.280 nan 0.000 0.490 41 P HA -0.003 nan 4.420 nan 0.000 0.272 41 P C 0.503 177.799 177.300 -0.006 0.000 1.223 41 P CA -0.214 62.649 63.100 -0.394 0.000 0.784 41 P CB 0.836 32.377 31.700 -0.266 0.000 0.923 42 L N 3.152 124.361 121.223 -0.023 0.000 2.079 42 L HA -0.160 4.509 4.340 0.549 0.000 0.210 42 L C 1.938 178.964 176.870 0.260 0.000 1.081 42 L CA 2.601 57.552 54.840 0.186 0.000 0.752 42 L CB -1.724 40.334 42.059 -0.001 0.000 0.896 42 L HN 0.471 nan 8.230 nan 0.000 0.433 43 T N -4.017 110.578 114.554 0.069 0.000 3.155 43 T HA -0.077 4.603 4.350 0.549 0.000 0.264 43 T C 1.482 176.165 174.700 -0.028 0.000 1.160 43 T CA 1.090 63.217 62.100 0.046 0.000 1.075 43 T CB -0.767 68.096 68.868 -0.008 0.000 0.921 43 T HN 0.317 nan 8.240 nan 0.000 0.533 44 N N 0.173 118.800 118.700 -0.123 0.000 2.463 44 N HA 0.167 5.237 4.740 0.549 0.000 0.181 44 N C -0.694 174.457 175.510 -0.598 0.000 1.078 44 N CA 0.337 53.132 53.050 -0.424 0.000 0.902 44 N CB -0.008 38.086 38.487 -0.655 0.000 0.970 44 N HN 0.572 nan 8.380 nan 0.000 0.451 45 Y N -0.808 119.463 120.300 -0.048 0.000 2.446 45 Y HA 0.469 5.352 4.550 0.555 0.000 0.338 45 Y C 0.313 176.020 175.900 -0.320 0.000 1.055 45 Y CA -0.908 57.056 58.100 -0.227 0.000 1.101 45 Y CB 1.489 39.856 38.460 -0.154 0.000 1.221 45 Y HN -0.313 nan 8.280 nan 0.000 0.460 46 T N 3.584 117.903 114.554 -0.391 0.000 2.797 46 T HA 0.577 5.256 4.350 0.549 0.000 0.279 46 T C -1.131 173.269 174.700 -0.500 0.000 0.991 46 T CA -0.654 61.278 62.100 -0.279 0.000 0.979 46 T CB 0.182 68.941 68.868 -0.182 0.000 0.943 46 T HN 0.268 nan 8.240 nan 0.000 0.444 47 F N 1.171 121.186 119.950 0.109 0.000 2.482 47 F HA 0.714 5.573 4.527 0.553 0.000 0.331 47 F C 0.852 176.700 175.800 0.080 0.000 1.115 47 F CA -0.744 57.334 58.000 0.130 0.000 0.955 47 F CB 1.903 40.986 39.000 0.139 0.000 1.136 47 F HN 0.743 nan 8.300 nan 0.000 0.452 48 G N 0.597 109.530 108.800 0.222 0.000 3.175 48 G HA2 0.691 4.980 3.960 0.549 0.000 0.255 48 G HA3 0.691 4.980 3.960 0.549 0.000 0.255 48 G C -1.380 173.607 174.900 0.145 0.000 1.352 48 G CA -0.750 44.436 45.100 0.142 0.000 1.037 48 G HN 0.469 nan 8.290 nan 0.000 0.556 49 T N -0.048 114.565 114.554 0.098 0.000 2.887 49 T HA 0.624 5.303 4.350 0.549 0.000 0.288 49 T C -0.284 174.456 174.700 0.066 0.000 1.021 49 T CA -0.554 61.598 62.100 0.086 0.000 1.000 49 T CB 1.977 70.884 68.868 0.065 0.000 1.034 49 T HN 0.819 nan 8.240 nan 0.000 0.467 50 K N 0.462 120.899 120.400 0.062 0.000 2.283 50 K HA 0.790 5.440 4.320 0.549 0.000 0.257 50 K C -1.089 175.520 176.600 0.015 0.000 1.066 50 K CA -1.151 55.160 56.287 0.041 0.000 0.891 50 K CB 0.656 33.185 32.500 0.050 0.000 1.438 50 K HN 0.165 nan 8.250 nan 0.000 0.464 51 E N 2.402 122.600 120.200 -0.003 0.000 2.442 51 E HA 0.082 4.762 4.350 0.549 0.000 0.262 51 E C -2.163 174.369 176.600 -0.114 0.000 1.004 51 E CA -1.172 55.202 56.400 -0.043 0.000 0.928 51 E CB -0.002 29.679 29.700 -0.031 0.000 0.937 51 E HN 0.362 nan 8.360 nan 0.000 0.446 52 P HA -0.043 nan 4.420 nan 0.000 0.266 52 P C -0.802 176.139 177.300 -0.598 0.000 1.195 52 P CA -0.173 62.660 63.100 -0.445 0.000 0.768 52 P CB 0.556 31.864 31.700 -0.653 0.000 0.838 53 L N 4.887 125.864 121.223 -0.410 0.000 2.301 53 L HA 0.342 5.011 4.340 0.549 0.000 0.278 53 L C -0.670 176.047 176.870 -0.254 0.000 1.022 53 L CA -0.840 53.855 54.840 -0.242 0.000 0.854 53 L CB -0.263 41.819 42.059 0.039 0.000 1.226 53 L HN 0.178 nan 8.230 nan 0.000 0.429 54 Y N 1.902 122.196 120.300 -0.011 0.000 2.301 54 Y HA 0.356 5.234 4.550 0.548 0.000 0.328 54 Y C 0.898 176.795 175.900 -0.005 0.000 1.242 54 Y CA -0.677 57.400 58.100 -0.040 0.000 1.323 54 Y CB 0.409 38.842 38.460 -0.046 0.000 1.266 54 Y HN 0.448 nan 8.280 nan 0.000 0.527 55 E N 1.410 121.695 120.200 0.142 0.000 2.390 55 E HA 0.013 4.693 4.350 0.549 0.000 0.261 55 E C 0.390 177.028 176.600 0.063 0.000 1.076 55 E CA -0.228 56.222 56.400 0.083 0.000 0.905 55 E CB 0.847 30.574 29.700 0.044 0.000 0.984 55 E HN 0.677 nan 8.360 nan 0.000 0.427 56 K N 0.784 121.208 120.400 0.040 0.000 2.362 56 K HA -0.059 4.591 4.320 0.549 0.000 0.200 56 K C -0.204 176.399 176.600 0.005 0.000 1.046 56 K CA 0.784 57.086 56.287 0.025 0.000 0.952 56 K CB 0.239 32.750 32.500 0.017 0.000 0.753 56 K HN 0.367 nan 8.250 nan 0.000 0.466 57 D N -0.424 119.972 120.400 -0.007 0.000 2.344 57 D HA 0.110 5.079 4.640 0.549 0.000 0.239 57 D C -0.046 176.237 176.300 -0.028 0.000 1.064 57 D CA -0.097 53.889 54.000 -0.024 0.000 0.829 57 D CB 2.099 42.870 40.800 -0.047 0.000 1.129 57 D HN -0.195 nan 8.370 nan 0.000 0.506 58 S N 0.376 116.059 115.700 -0.028 0.000 2.561 58 S HA 0.048 4.848 4.470 0.549 0.000 0.225 58 S C 0.770 175.348 174.600 -0.037 0.000 0.977 58 S CA 0.019 58.198 58.200 -0.035 0.000 0.926 58 S CB 0.018 63.197 63.200 -0.036 0.000 0.769 58 S HN 0.658 nan 8.310 nan 0.000 0.533 59 S N -1.613 114.067 115.700 -0.032 0.000 2.643 59 S HA 0.342 5.141 4.470 0.549 0.000 0.266 59 S C 0.537 175.130 174.600 -0.011 0.000 1.130 59 S CA -0.666 57.518 58.200 -0.028 0.000 0.817 59 S CB 0.683 63.872 63.200 -0.017 0.000 1.107 59 S HN -0.170 nan 8.310 nan 0.000 0.471 60 V N 1.469 121.390 119.914 0.013 0.000 2.255 60 V HA -0.150 4.300 4.120 0.549 0.000 0.247 60 V C 3.096 179.284 176.094 0.156 0.000 1.051 60 V CA 2.848 65.201 62.300 0.088 0.000 1.018 60 V CB -1.648 30.252 31.823 0.129 0.000 0.641 60 V HN 1.078 nan 8.190 nan 0.000 0.445 61 A N -0.008 122.877 122.820 0.109 0.000 1.908 61 A HA -0.174 4.476 4.320 0.549 0.000 0.218 61 A C 2.383 180.017 177.584 0.084 0.000 1.181 61 A CA 2.235 54.336 52.037 0.106 0.000 0.627 61 A CB -0.887 18.143 19.000 0.050 0.000 0.818 61 A HN 0.638 nan 8.150 nan 0.000 0.445 62 A N -0.159 122.685 122.820 0.040 0.000 2.070 62 A HA -0.133 4.516 4.320 0.549 0.000 0.220 62 A C 2.173 179.760 177.584 0.006 0.000 1.159 62 A CA 1.757 53.803 52.037 0.016 0.000 0.656 62 A CB -0.429 18.569 19.000 -0.003 0.000 0.800 62 A HN 0.728 nan 8.150 nan 0.000 0.453 63 R N -2.416 118.081 120.500 -0.005 0.000 2.146 63 R HA 0.157 4.827 4.340 0.549 0.000 0.206 63 R C 1.310 177.519 176.300 -0.152 0.000 1.049 63 R CA 0.824 56.863 56.100 -0.101 0.000 1.029 63 R CB -0.401 29.788 30.300 -0.185 0.000 0.949 63 R HN 0.298 nan 8.270 nan 0.000 0.471 64 F N 1.400 121.369 119.950 0.031 0.000 2.558 64 F HA 0.090 4.943 4.527 0.544 0.000 0.298 64 F C 2.453 178.243 175.800 -0.017 0.000 1.119 64 F CA 0.680 58.711 58.000 0.053 0.000 1.451 64 F CB -0.064 38.975 39.000 0.065 0.000 1.091 64 F HN 0.135 nan 8.300 nan 0.000 0.563 65 Q N 1.052 120.923 119.800 0.118 0.000 2.016 65 Q HA -0.160 4.510 4.340 0.549 0.000 0.200 65 Q C 2.365 178.368 176.000 0.006 0.000 0.978 65 Q CA 1.650 57.467 55.803 0.024 0.000 0.833 65 Q CB -0.353 28.396 28.738 0.019 0.000 0.895 65 Q HN 0.307 nan 8.270 nan 0.000 0.427 66 R N -0.637 119.871 120.500 0.015 0.000 2.127 66 R HA -0.122 4.547 4.340 0.549 0.000 0.238 66 R C 2.264 178.594 176.300 0.049 0.000 1.134 66 R CA 1.573 57.684 56.100 0.018 0.000 0.975 66 R CB -0.247 30.056 30.300 0.005 0.000 0.865 66 R HN 0.447 nan 8.270 nan 0.000 0.447 67 M N -0.003 119.637 119.600 0.066 0.000 2.156 67 M HA -0.126 4.683 4.480 0.549 0.000 0.264 67 M C 1.993 178.440 176.300 0.245 0.000 1.067 67 M CA 1.514 56.918 55.300 0.174 0.000 1.131 67 M CB 0.051 32.770 32.600 0.198 0.000 1.368 67 M HN 0.086 nan 8.290 nan 0.000 0.416 68 R N 0.209 120.687 120.500 -0.038 0.000 2.070 68 R HA -0.153 4.517 4.340 0.549 0.000 0.233 68 R C 2.046 178.346 176.300 0.000 0.000 1.137 68 R CA 2.160 58.039 56.100 -0.369 0.000 0.945 68 R CB -0.558 29.368 30.300 -0.623 0.000 0.845 68 R HN 0.530 nan 8.270 nan 0.000 0.430 69 E N 0.679 120.884 120.200 0.008 0.000 2.049 69 E HA -0.233 4.446 4.350 0.549 0.000 0.198 69 E C 2.017 178.679 176.600 0.104 0.000 1.007 69 E CA 1.421 57.850 56.400 0.048 0.000 0.809 69 E CB -0.087 29.628 29.700 0.025 0.000 0.749 69 E HN 0.404 nan 8.360 nan 0.000 0.450 70 E N 0.044 120.318 120.200 0.124 0.000 2.118 70 E HA -0.199 4.480 4.350 0.549 0.000 0.195 70 E C 1.862 178.574 176.600 0.186 0.000 0.992 70 E CA 0.732 57.211 56.400 0.131 0.000 0.804 70 E CB -0.194 29.580 29.700 0.123 0.000 0.741 70 E HN 0.193 nan 8.360 nan 0.000 0.458 71 F N 2.211 122.247 119.950 0.143 0.000 2.161 71 F HA -0.222 4.635 4.527 0.549 0.000 0.300 71 F C 1.719 177.603 175.800 0.140 0.000 1.089 71 F CA 1.531 59.648 58.000 0.193 0.000 1.282 71 F CB 0.065 39.296 39.000 0.384 0.000 1.010 71 F HN -0.086 nan 8.300 nan 0.000 0.485 72 D N 0.312 120.839 120.400 0.211 0.000 2.178 72 D HA -0.148 4.822 4.640 0.549 0.000 0.202 72 D C 1.691 177.989 176.300 -0.003 0.000 0.974 72 D CA 1.617 55.673 54.000 0.094 0.000 0.841 72 D CB -0.211 40.660 40.800 0.119 0.000 0.953 72 D HN 0.518 nan 8.370 nan 0.000 0.478 73 K N 0.043 120.448 120.400 0.008 0.000 2.402 73 K HA 0.251 4.901 4.320 0.549 0.000 0.204 73 K C 1.397 177.988 176.600 -0.016 0.000 1.056 73 K CA 0.095 56.379 56.287 -0.005 0.000 1.069 73 K CB 0.646 33.154 32.500 0.013 0.000 0.888 73 K HN 0.195 nan 8.250 nan 0.000 0.546 74 I N -4.139 116.413 120.570 -0.030 0.000 4.620 74 I HA 0.412 4.911 4.170 0.549 0.000 0.347 74 I C 0.391 176.464 176.117 -0.074 0.000 1.302 74 I CA -0.458 60.823 61.300 -0.032 0.000 1.277 74 I CB 1.081 39.084 38.000 0.005 0.000 1.566 74 I HN 0.133 nan 8.210 nan 0.000 0.547 75 G N 2.730 111.416 108.800 -0.190 0.000 2.660 75 G HA2 -0.234 4.056 3.960 0.549 0.000 0.215 75 G HA3 -0.234 4.056 3.960 0.549 0.000 0.215 75 G C -0.329 174.473 174.900 -0.164 0.000 1.345 75 G CA -0.096 44.799 45.100 -0.342 0.000 0.877 75 G HN 0.477 nan 8.290 nan 0.000 0.549 76 M N 0.827 120.407 119.600 -0.032 0.000 2.261 76 M HA 0.177 4.987 4.480 0.549 0.000 0.350 76 M C 1.061 177.491 176.300 0.217 0.000 1.343 76 M CA 0.121 55.584 55.300 0.272 0.000 1.003 76 M CB 0.195 32.959 32.600 0.273 0.000 1.848 76 M HN 0.694 nan 8.290 nan 0.000 0.456 77 R N 4.822 125.475 120.500 0.255 0.000 2.442 77 R HA 0.197 4.866 4.340 0.549 0.000 0.291 77 R C -1.066 175.308 176.300 0.123 0.000 1.069 77 R CA 0.122 56.320 56.100 0.164 0.000 1.022 77 R CB 0.596 30.987 30.300 0.152 0.000 0.976 77 R HN 0.736 nan 8.270 nan 0.000 0.443 78 R N 2.579 123.124 120.500 0.074 0.000 2.360 78 R HA 0.240 4.910 4.340 0.549 0.000 0.318 78 R C -0.840 175.447 176.300 -0.022 0.000 0.950 78 R CA -0.528 55.586 56.100 0.023 0.000 0.837 78 R CB 2.079 32.405 30.300 0.043 0.000 1.165 78 R HN 0.733 nan 8.270 nan 0.000 0.458 79 T N -0.803 113.706 114.554 -0.076 0.000 2.888 79 T HA 0.644 5.323 4.350 0.549 0.000 0.284 79 T C 0.062 174.707 174.700 -0.090 0.000 1.017 79 T CA -0.858 61.200 62.100 -0.071 0.000 1.022 79 T CB 1.682 70.512 68.868 -0.063 0.000 1.013 79 T HN 0.271 nan 8.240 nan 0.000 0.465 80 V N -0.683 119.209 119.914 -0.037 0.000 2.680 80 V HA 0.832 5.281 4.120 0.549 0.000 0.309 80 V C -0.888 175.209 176.094 0.006 0.000 1.052 80 V CA -0.984 61.337 62.300 0.035 0.000 0.908 80 V CB 1.669 33.564 31.823 0.120 0.000 1.001 80 V HN 1.060 nan 8.190 nan 0.000 0.431 81 E N 2.110 122.330 120.200 0.034 0.000 2.340 81 E HA 0.664 5.343 4.350 0.549 0.000 0.273 81 E C -0.553 176.053 176.600 0.010 0.000 0.891 81 E CA -0.783 55.601 56.400 -0.027 0.000 0.757 81 E CB 2.672 32.324 29.700 -0.081 0.000 1.231 81 E HN 1.089 nan 8.360 nan 0.000 0.439 82 G N 0.642 109.398 108.800 -0.073 0.000 2.379 82 G HA2 0.474 4.764 3.960 0.549 0.000 0.327 82 G HA3 0.474 4.764 3.960 0.549 0.000 0.327 82 G C -0.706 174.133 174.900 -0.101 0.000 1.145 82 G CA -0.414 44.639 45.100 -0.079 0.000 0.905 82 G HN 0.222 nan 8.290 nan 0.000 0.466 83 V N 3.329 123.206 119.914 -0.062 0.000 2.328 83 V HA 0.334 4.784 4.120 0.549 0.000 0.278 83 V C -0.463 175.577 176.094 -0.091 0.000 1.021 83 V CA -0.577 61.674 62.300 -0.081 0.000 0.838 83 V CB 0.865 32.661 31.823 -0.046 0.000 0.999 83 V HN 0.493 nan 8.190 nan 0.000 0.447 84 L N 6.931 128.077 121.223 -0.128 0.000 2.307 84 L HA 0.630 5.299 4.340 0.549 0.000 0.284 84 L C -0.278 176.510 176.870 -0.136 0.000 1.023 84 L CA 0.109 54.870 54.840 -0.130 0.000 0.810 84 L CB 1.540 43.481 42.059 -0.196 0.000 1.231 84 L HN 0.455 nan 8.230 nan 0.000 0.423 85 I N 3.910 124.411 120.570 -0.114 0.000 2.545 85 I HA 0.717 5.216 4.170 0.549 0.000 0.292 85 I C -0.313 175.755 176.117 -0.081 0.000 1.040 85 I CA -0.951 60.270 61.300 -0.131 0.000 1.068 85 I CB 2.072 39.939 38.000 -0.222 0.000 1.251 85 I HN 0.387 nan 8.210 nan 0.000 0.424 86 V N 1.586 121.474 119.914 -0.044 0.000 3.156 86 V HA 0.733 5.182 4.120 0.549 0.000 0.311 86 V C -1.129 175.028 176.094 0.105 0.000 1.208 86 V CA -0.643 61.683 62.300 0.043 0.000 1.063 86 V CB 1.941 33.778 31.823 0.025 0.000 1.098 86 V HN 0.941 nan 8.190 nan 0.000 0.452 87 H N -1.261 117.863 119.070 0.091 0.000 2.865 87 H HA 0.855 5.740 4.556 0.547 0.000 0.372 87 H C -1.070 174.244 175.328 -0.024 0.000 1.173 87 H CA -0.656 55.453 56.048 0.103 0.000 1.147 87 H CB 2.209 32.126 29.762 0.257 0.000 1.805 87 H HN 0.877 nan 8.280 nan 0.000 0.553 88 E N 1.500 121.740 120.200 0.067 0.000 2.255 88 E HA 0.188 4.868 4.350 0.549 0.000 0.256 88 E C -0.833 175.802 176.600 0.059 0.000 0.887 88 E CA -0.925 55.381 56.400 -0.157 0.000 0.782 88 E CB 0.333 29.824 29.700 -0.348 0.000 1.214 88 E HN 0.810 nan 8.360 nan 0.000 0.417 89 H N 3.913 123.107 119.070 0.207 0.000 2.604 89 H HA -0.204 4.681 4.556 0.549 0.000 0.321 89 H C -0.213 175.128 175.328 0.021 0.000 1.132 89 H CA 1.247 57.370 56.048 0.125 0.000 1.129 89 H CB -1.260 28.544 29.762 0.070 0.000 1.526 89 H HN 0.798 nan 8.280 nan 0.000 0.415 90 R N -2.853 117.659 120.500 0.019 0.000 3.656 90 R HA -0.181 4.489 4.340 0.549 0.000 0.297 90 R C -0.182 175.762 176.300 -0.593 0.000 1.166 90 R CA 0.882 56.559 56.100 -0.705 0.000 0.799 90 R CB -1.571 28.329 30.300 -0.668 0.000 1.285 90 R HN 0.348 nan 8.270 nan 0.000 0.477 91 L N 0.670 121.856 121.223 -0.062 0.000 2.404 91 L HA 0.512 5.182 4.340 0.549 0.000 0.272 91 L C -2.412 174.616 176.870 0.263 0.000 0.980 91 L CA -2.152 52.747 54.840 0.099 0.000 0.836 91 L CB 1.968 44.157 42.059 0.216 0.000 1.238 91 L HN -0.247 nan 8.230 nan 0.000 0.408 92 P HA 0.241 nan 4.420 nan 0.000 0.271 92 P C -1.560 175.734 177.300 -0.010 0.000 1.216 92 P CA 0.007 63.156 63.100 0.082 0.000 0.771 92 P CB 0.534 32.141 31.700 -0.156 0.000 0.864 93 H N 0.099 119.096 119.070 -0.121 0.000 2.538 93 H HA 0.417 5.303 4.556 0.550 0.000 0.353 93 H C -0.423 174.796 175.328 -0.183 0.000 1.109 93 H CA -0.810 55.137 56.048 -0.168 0.000 1.192 93 H CB 1.085 30.763 29.762 -0.140 0.000 1.555 93 H HN 0.028 nan 8.280 nan 0.000 0.518 94 V N 4.405 124.241 119.914 -0.130 0.000 2.509 94 V HA 0.143 4.593 4.120 0.549 0.000 0.284 94 V C 0.300 176.308 176.094 -0.144 0.000 1.047 94 V CA -0.728 61.482 62.300 -0.151 0.000 0.952 94 V CB 0.960 32.669 31.823 -0.189 0.000 0.988 94 V HN 0.557 nan 8.190 nan 0.000 0.469 95 L N 6.205 127.338 121.223 -0.150 0.000 2.313 95 L HA 0.431 5.101 4.340 0.549 0.000 0.282 95 L C -0.433 176.345 176.870 -0.153 0.000 1.092 95 L CA 0.106 54.851 54.840 -0.158 0.000 0.831 95 L CB 0.286 42.224 42.059 -0.201 0.000 1.159 95 L HN 0.420 nan 8.230 nan 0.000 0.442 96 L N 4.819 125.975 121.223 -0.111 0.000 2.365 96 L HA 0.518 5.188 4.340 0.549 0.000 0.273 96 L C -0.412 176.449 176.870 -0.014 0.000 1.000 96 L CA -0.689 54.117 54.840 -0.057 0.000 0.819 96 L CB 2.332 44.394 42.059 0.004 0.000 1.284 96 L HN 0.461 nan 8.230 nan 0.000 0.418 97 L N 3.009 124.187 121.223 -0.074 0.000 2.290 97 L HA 0.329 4.999 4.340 0.549 0.000 0.284 97 L C 0.080 176.939 176.870 -0.018 0.000 1.078 97 L CA 0.002 54.771 54.840 -0.118 0.000 0.815 97 L CB 1.029 42.850 42.059 -0.396 0.000 1.162 97 L HN 0.602 nan 8.230 nan 0.000 0.435 98 Q N 3.623 123.432 119.800 0.015 0.000 2.340 98 Q HA 0.323 4.993 4.340 0.549 0.000 0.259 98 Q C -0.899 175.139 176.000 0.062 0.000 0.964 98 Q CA -0.798 54.909 55.803 -0.161 0.000 0.900 98 Q CB 1.153 29.727 28.738 -0.273 0.000 1.228 98 Q HN 0.557 nan 8.270 nan 0.000 0.449 99 L N 4.815 126.114 121.223 0.126 0.000 2.480 99 L HA 0.341 5.011 4.340 0.549 0.000 0.243 99 L C 0.714 177.607 176.870 0.039 0.000 1.315 99 L CA 0.423 55.386 54.840 0.204 0.000 1.231 99 L CB -0.124 42.175 42.059 0.399 0.000 1.444 99 L HN 0.888 nan 8.230 nan 0.000 0.409 100 G N 0.153 108.935 108.800 -0.029 0.000 2.888 100 G HA2 -0.283 4.006 3.960 0.549 0.000 0.441 100 G HA3 -0.283 4.006 3.960 0.549 0.000 0.441 100 G C 0.087 174.930 174.900 -0.096 0.000 1.461 100 G CA -0.409 44.657 45.100 -0.057 0.000 0.897 100 G HN 0.459 nan 8.290 nan 0.000 0.547 101 T N 0.199 114.707 114.554 -0.077 0.000 2.658 101 T HA 0.375 5.055 4.350 0.549 0.000 0.252 101 T C 1.961 176.605 174.700 -0.094 0.000 1.021 101 T CA 3.111 65.163 62.100 -0.080 0.000 1.169 101 T CB -0.722 68.124 68.868 -0.036 0.000 1.015 101 T HN 2.818 nan 8.240 nan 0.000 0.489 102 T N 1.531 115.996 114.554 -0.147 0.000 6.974 102 T HA -0.241 4.438 4.350 0.549 0.000 0.287 102 T C -0.141 174.489 174.700 -0.117 0.000 2.146 102 T CA 1.146 63.195 62.100 -0.084 0.000 3.451 102 T CB -2.605 66.265 68.868 0.003 0.000 1.630 102 T HN 0.769 nan 8.240 nan 0.000 1.173 103 F N 1.803 121.483 119.950 -0.450 0.000 2.449 103 F HA 0.705 5.649 4.527 0.695 0.000 0.342 103 F C -0.978 174.525 175.800 -0.496 0.000 1.127 103 F CA -2.003 55.801 58.000 -0.326 0.000 0.975 103 F CB 1.052 39.963 39.000 -0.148 0.000 1.146 103 F HN 0.138 nan 8.300 nan 0.000 0.444 104 F N 4.960 124.398 119.950 -0.853 0.000 2.508 104 F HA 0.578 5.439 4.527 0.557 0.000 0.325 104 F C -0.536 174.800 175.800 -0.774 0.000 1.090 104 F CA -0.849 56.817 58.000 -0.557 0.000 0.945 104 F CB 2.068 40.957 39.000 -0.185 0.000 1.156 104 F HN 0.405 nan 8.300 nan 0.000 0.463 105 K N 2.128 122.373 120.400 -0.258 0.000 2.477 105 K HA 0.760 5.409 4.320 0.549 0.000 0.255 105 K C -1.807 174.701 176.600 -0.153 0.000 0.952 105 K CA -0.884 55.278 56.287 -0.208 0.000 0.826 105 K CB 2.085 34.519 32.500 -0.110 0.000 1.331 105 K HN 0.614 nan 8.250 nan 0.000 0.437 106 L N 2.220 123.351 121.223 -0.153 0.000 2.418 106 L HA 0.403 5.072 4.340 0.549 0.000 0.265 106 L C -1.941 174.822 176.870 -0.178 0.000 1.143 106 L CA -2.140 52.604 54.840 -0.161 0.000 0.809 106 L CB 0.672 42.642 42.059 -0.148 0.000 1.124 106 L HN 0.602 nan 8.230 nan 0.000 0.456 107 P HA 0.249 nan 4.420 nan 0.000 0.268 107 P C -0.036 177.147 177.300 -0.195 0.000 1.204 107 P CA 0.265 63.227 63.100 -0.230 0.000 0.768 107 P CB 1.056 32.588 31.700 -0.280 0.000 0.842 108 G N 0.414 109.111 108.800 -0.173 0.000 2.320 108 G HA2 0.481 4.771 3.960 0.549 0.000 0.274 108 G HA3 0.481 4.771 3.960 0.549 0.000 0.274 108 G C -0.668 174.176 174.900 -0.093 0.000 1.324 108 G CA 0.329 45.349 45.100 -0.132 0.000 0.957 108 G HN 0.862 nan 8.290 nan 0.000 0.481 109 G N -1.335 107.424 108.800 -0.068 0.000 2.398 109 G HA2 0.494 4.784 3.960 0.549 0.000 0.251 109 G HA3 0.494 4.784 3.960 0.549 0.000 0.251 109 G C -1.365 173.514 174.900 -0.035 0.000 1.277 109 G CA 0.041 45.114 45.100 -0.046 0.000 0.927 109 G HN 0.854 nan 8.290 nan 0.000 0.477 110 E N 0.367 120.555 120.200 -0.021 0.000 2.259 110 E HA 0.492 5.171 4.350 0.549 0.000 0.281 110 E C 0.064 176.659 176.600 -0.007 0.000 1.027 110 E CA -0.304 56.090 56.400 -0.009 0.000 0.838 110 E CB 1.531 31.233 29.700 0.004 0.000 1.066 110 E HN 0.358 nan 8.360 nan 0.000 0.401 111 L N 3.241 124.463 121.223 -0.003 0.000 2.417 111 L HA 0.141 4.811 4.340 0.549 0.000 0.268 111 L C 0.725 177.602 176.870 0.011 0.000 1.158 111 L CA -0.590 54.250 54.840 0.001 0.000 0.819 111 L CB 0.276 42.339 42.059 0.007 0.000 1.112 111 L HN 0.497 nan 8.230 nan 0.000 0.458 112 N N 2.076 120.782 118.700 0.010 0.000 2.354 112 N HA 0.218 5.288 4.740 0.549 0.000 0.246 112 N C -2.330 173.191 175.510 0.019 0.000 1.285 112 N CA -1.190 51.869 53.050 0.014 0.000 0.925 112 N CB -0.043 38.451 38.487 0.011 0.000 1.174 112 N HN 0.294 nan 8.380 nan 0.000 0.478 113 P HA 0.123 nan 4.420 nan 0.000 0.271 113 P C 0.747 178.059 177.300 0.020 0.000 1.220 113 P CA 0.416 63.529 63.100 0.021 0.000 0.768 113 P CB 0.359 32.070 31.700 0.017 0.000 0.848 114 G N 1.734 110.549 108.800 0.025 0.000 2.212 114 G HA2 -0.316 3.974 3.960 0.549 0.000 0.266 114 G HA3 -0.316 3.974 3.960 0.549 0.000 0.266 114 G C 0.299 175.213 174.900 0.023 0.000 0.978 114 G CA 0.146 45.261 45.100 0.025 0.000 0.632 114 G HN 0.637 nan 8.290 nan 0.000 0.537 115 E N 1.001 121.213 120.200 0.020 0.000 2.392 115 E HA 0.353 5.032 4.350 0.549 0.000 0.264 115 E C 0.238 176.846 176.600 0.014 0.000 1.024 115 E CA -0.210 56.197 56.400 0.013 0.000 0.903 115 E CB 0.261 29.965 29.700 0.006 0.000 0.963 115 E HN 0.292 nan 8.360 nan 0.000 0.432 116 D N 3.070 123.474 120.400 0.006 0.000 2.455 116 D HA -0.064 4.905 4.640 0.549 0.000 0.241 116 D C 0.694 176.985 176.300 -0.016 0.000 1.138 116 D CA 0.493 54.495 54.000 0.003 0.000 0.877 116 D CB 0.866 41.662 40.800 -0.006 0.000 1.187 116 D HN 0.455 nan 8.370 nan 0.000 0.451 117 E N 1.690 121.890 120.200 0.000 0.000 2.051 117 E HA -0.164 4.515 4.350 0.549 0.000 0.192 117 E C 1.951 178.444 176.600 -0.178 0.000 0.991 117 E CA 1.026 57.421 56.400 -0.008 0.000 0.799 117 E CB 0.042 29.825 29.700 0.138 0.000 0.748 117 E HN 0.354 nan 8.360 nan 0.000 0.449 118 V N 1.750 121.513 119.914 -0.253 0.000 2.379 118 V HA -0.185 4.264 4.120 0.549 0.000 0.245 118 V C 2.174 178.139 176.094 -0.215 0.000 1.044 118 V CA 1.534 63.603 62.300 -0.386 0.000 1.036 118 V CB -0.407 31.226 31.823 -0.318 0.000 0.664 118 V HN 0.173 nan 8.190 nan 0.000 0.453 119 E N 0.824 120.954 120.200 -0.116 0.000 2.118 119 E HA -0.166 4.514 4.350 0.549 0.000 0.195 119 E C 2.334 178.894 176.600 -0.068 0.000 0.992 119 E CA 1.489 57.850 56.400 -0.064 0.000 0.804 119 E CB -0.777 28.905 29.700 -0.031 0.000 0.741 119 E HN 0.608 nan 8.360 nan 0.000 0.458 120 G N 1.318 110.071 108.800 -0.078 0.000 2.421 120 G HA2 -0.237 4.053 3.960 0.549 0.000 0.216 120 G HA3 -0.237 4.053 3.960 0.549 0.000 0.216 120 G C 1.612 176.449 174.900 -0.104 0.000 1.171 120 G CA 0.765 45.824 45.100 -0.068 0.000 0.775 120 G HN 0.256 nan 8.290 nan 0.000 0.543 121 L N 0.459 121.583 121.223 -0.164 0.000 2.141 121 L HA 0.167 4.837 4.340 0.549 0.000 0.209 121 L C 2.647 179.355 176.870 -0.271 0.000 1.094 121 L CA 1.699 56.408 54.840 -0.218 0.000 0.763 121 L CB -0.375 41.512 42.059 -0.285 0.000 0.908 121 L HN 0.134 nan 8.230 nan 0.000 0.437 122 K N -0.760 119.520 120.400 -0.201 0.000 2.097 122 K HA -0.194 4.456 4.320 0.549 0.000 0.205 122 K C 2.221 178.793 176.600 -0.047 0.000 1.050 122 K CA 1.451 57.665 56.287 -0.122 0.000 0.938 122 K CB -0.237 32.301 32.500 0.064 0.000 0.718 122 K HN 0.292 nan 8.250 nan 0.000 0.442 123 R N 1.359 121.837 120.500 -0.038 0.000 2.080 123 R HA -0.142 4.527 4.340 0.549 0.000 0.236 123 R C 2.121 178.398 176.300 -0.038 0.000 1.137 123 R CA 1.458 57.554 56.100 -0.008 0.000 0.943 123 R CB -0.337 29.955 30.300 -0.015 0.000 0.846 123 R HN 0.104 nan 8.270 nan 0.000 0.431 124 L N 0.235 121.399 121.223 -0.098 0.000 2.141 124 L HA -0.142 4.528 4.340 0.549 0.000 0.209 124 L C 2.592 179.353 176.870 -0.182 0.000 1.094 124 L CA 0.709 55.480 54.840 -0.115 0.000 0.763 124 L CB -0.248 41.739 42.059 -0.120 0.000 0.908 124 L HN 0.295 nan 8.230 nan 0.000 0.437 125 M N -0.878 118.513 119.600 -0.349 0.000 2.175 125 M HA -0.131 4.679 4.480 0.549 0.000 0.264 125 M C 2.348 178.544 176.300 -0.172 0.000 1.063 125 M CA 1.722 56.660 55.300 -0.602 0.000 1.119 125 M CB -1.388 30.254 32.600 -1.597 0.000 1.377 125 M HN 0.188 nan 8.290 nan 0.000 0.415 126 T N 0.445 115.064 114.554 0.107 0.000 2.821 126 T HA -0.118 4.562 4.350 0.549 0.000 0.267 126 T C 1.721 176.525 174.700 0.175 0.000 1.046 126 T CA 1.219 63.530 62.100 0.351 0.000 1.139 126 T CB -0.129 68.938 68.868 0.331 0.000 0.871 126 T HN 0.476 nan 8.240 nan 0.000 0.454 127 E N 0.554 120.800 120.200 0.076 0.000 2.072 127 E HA -0.026 4.653 4.350 0.549 0.000 0.191 127 E C 2.053 178.680 176.600 0.045 0.000 0.985 127 E CA 0.927 57.356 56.400 0.049 0.000 0.801 127 E CB -0.174 29.536 29.700 0.017 0.000 0.750 127 E HN 0.501 nan 8.360 nan 0.000 0.452 128 I N -0.050 120.528 120.570 0.014 0.000 2.585 128 I HA -0.111 4.388 4.170 0.549 0.000 0.254 128 I C 1.890 178.033 176.117 0.042 0.000 1.129 128 I CA 0.837 62.131 61.300 -0.010 0.000 1.455 128 I CB 0.308 38.241 38.000 -0.111 0.000 1.111 128 I HN 0.025 nan 8.210 nan 0.000 0.433 129 L N -0.457 120.836 121.223 0.117 0.000 3.174 129 L HA 0.330 4.999 4.340 0.549 0.000 0.283 129 L C 1.138 178.248 176.870 0.401 0.000 1.187 129 L CA -0.356 54.627 54.840 0.239 0.000 1.018 129 L CB 0.471 42.647 42.059 0.194 0.000 1.433 129 L HN 0.100 nan 8.230 nan 0.000 0.593 130 G N 2.207 111.232 108.800 0.375 0.000 2.305 130 G HA2 0.081 4.371 3.960 0.549 0.000 0.243 130 G HA3 0.081 4.371 3.960 0.549 0.000 0.243 130 G C 0.404 175.400 174.900 0.159 0.000 1.288 130 G CA -0.191 45.098 45.100 0.314 0.000 0.901 130 G HN 0.318 nan 8.290 nan 0.000 0.516 131 R N 2.326 122.866 120.500 0.066 0.000 2.734 131 R HA 0.099 4.769 4.340 0.549 0.000 0.266 131 R C 0.172 176.472 176.300 0.001 0.000 1.044 131 R CA -0.197 55.903 56.100 -0.001 0.000 1.128 131 R CB 0.742 30.981 30.300 -0.101 0.000 1.010 131 R HN 0.475 nan 8.270 nan 0.000 0.461 132 Q N 1.110 120.909 119.800 -0.001 0.000 2.391 132 Q HA -0.062 4.607 4.340 0.549 0.000 0.211 132 Q C 0.763 176.754 176.000 -0.015 0.000 0.908 132 Q CA 0.935 56.739 55.803 0.002 0.000 0.920 132 Q CB 0.137 28.882 28.738 0.012 0.000 1.056 132 Q HN 0.835 nan 8.270 nan 0.000 0.523 133 D N -0.160 120.222 120.400 -0.031 0.000 2.378 133 D HA -0.011 4.958 4.640 0.549 0.000 0.227 133 D C 1.255 177.530 176.300 -0.042 0.000 1.012 133 D CA 1.053 55.031 54.000 -0.036 0.000 0.905 133 D CB -0.063 40.709 40.800 -0.047 0.000 0.895 133 D HN 0.303 nan 8.370 nan 0.000 0.532 134 G N -0.563 108.212 108.800 -0.043 0.000 2.345 134 G HA2 -0.292 3.997 3.960 0.549 0.000 0.218 134 G HA3 -0.292 3.997 3.960 0.549 0.000 0.218 134 G C 0.294 175.157 174.900 -0.062 0.000 1.058 134 G CA -0.055 45.018 45.100 -0.044 0.000 0.632 134 G HN 0.410 nan 8.290 nan 0.000 0.508 135 V N 4.893 124.760 119.914 -0.078 0.000 2.486 135 V HA 0.273 4.723 4.120 0.549 0.000 0.290 135 V C 1.339 177.362 176.094 -0.119 0.000 0.991 135 V CA 0.321 62.561 62.300 -0.100 0.000 1.142 135 V CB 0.183 31.935 31.823 -0.119 0.000 0.926 135 V HN 0.816 nan 8.190 nan 0.000 0.472 136 L N 5.034 126.191 121.223 -0.110 0.000 2.453 136 L HA 0.389 5.059 4.340 0.549 0.000 0.272 136 L C -0.155 176.604 176.870 -0.185 0.000 1.182 136 L CA 0.332 55.098 54.840 -0.122 0.000 0.858 136 L CB 0.156 42.160 42.059 -0.092 0.000 1.120 136 L HN 0.908 nan 8.230 nan 0.000 0.474 137 Q N 2.795 122.450 119.800 -0.242 0.000 2.339 137 Q HA 0.369 5.038 4.340 0.549 0.000 0.268 137 Q C -1.483 174.208 176.000 -0.515 0.000 1.027 137 Q CA -0.621 54.940 55.803 -0.403 0.000 0.759 137 Q CB 1.685 30.128 28.738 -0.491 0.000 1.244 137 Q HN 0.743 nan 8.270 nan 0.000 0.464 138 D N 3.289 123.430 120.400 -0.431 0.000 2.253 138 D HA 0.312 5.282 4.640 0.549 0.000 0.249 138 D C -0.950 175.090 176.300 -0.434 0.000 1.049 138 D CA 0.081 53.881 54.000 -0.333 0.000 0.929 138 D CB 0.717 41.430 40.800 -0.145 0.000 1.176 138 D HN 0.452 nan 8.370 nan 0.000 0.437 139 W N 0.269 121.570 121.300 0.001 0.000 2.529 139 W HA 0.438 5.431 4.660 0.555 0.000 0.321 139 W C -0.543 175.974 176.519 -0.004 0.000 1.047 139 W CA -0.970 56.380 57.345 0.008 0.000 1.216 139 W CB 1.206 30.663 29.460 -0.004 0.000 1.357 139 W HN -0.083 nan 8.180 nan 0.000 0.489 140 V N 5.503 125.559 119.914 0.236 0.000 2.348 140 V HA 0.350 4.800 4.120 0.549 0.000 0.270 140 V C -0.130 176.039 176.094 0.126 0.000 1.037 140 V CA -0.598 61.786 62.300 0.141 0.000 0.872 140 V CB 0.280 32.171 31.823 0.114 0.000 1.002 140 V HN 0.431 nan 8.190 nan 0.000 0.464 141 I N 4.315 124.930 120.570 0.074 0.000 2.521 141 I HA 0.408 4.908 4.170 0.549 0.000 0.277 141 I C -0.165 175.975 176.117 0.038 0.000 1.054 141 I CA -0.069 61.248 61.300 0.028 0.000 1.117 141 I CB 1.572 39.514 38.000 -0.096 0.000 1.217 141 I HN 0.471 nan 8.210 nan 0.000 0.469 142 D N 2.700 123.156 120.400 0.094 0.000 2.449 142 D HA 0.134 5.103 4.640 0.549 0.000 0.210 142 D C -0.416 175.987 176.300 0.172 0.000 1.094 142 D CA 0.436 54.503 54.000 0.112 0.000 0.846 142 D CB 0.675 41.536 40.800 0.101 0.000 1.003 142 D HN 0.428 nan 8.370 nan 0.000 0.504 143 D N -0.097 120.440 120.400 0.227 0.000 2.629 143 D HA 0.225 5.194 4.640 0.549 0.000 0.250 143 D C -0.921 175.570 176.300 0.319 0.000 1.126 143 D CA -0.511 53.650 54.000 0.269 0.000 0.852 143 D CB 2.151 43.131 40.800 0.299 0.000 1.335 143 D HN -0.104 nan 8.370 nan 0.000 0.518 144 C N 3.819 123.248 119.300 0.216 0.000 2.415 144 C HA 0.465 5.254 4.460 0.549 0.000 0.369 144 C C 1.570 176.577 174.990 0.029 0.000 1.279 144 C CA -0.451 58.558 59.018 -0.015 0.000 1.886 144 C CB -1.207 26.473 27.740 -0.100 0.000 2.468 144 C HN 0.817 nan 8.230 nan 0.000 0.553 145 I N 3.864 124.426 120.570 -0.014 0.000 4.035 145 I HA 0.529 5.028 4.170 0.549 0.000 0.321 145 I C 0.680 176.820 176.117 0.037 0.000 1.289 145 I CA 0.481 61.835 61.300 0.090 0.000 1.236 145 I CB 0.018 38.134 38.000 0.194 0.000 1.076 145 I HN 0.744 nan 8.210 nan 0.000 0.418 146 G N 0.856 109.632 108.800 -0.041 0.000 2.349 146 G HA2 0.312 4.601 3.960 0.549 0.000 0.294 146 G HA3 0.312 4.601 3.960 0.549 0.000 0.294 146 G C -2.216 172.625 174.900 -0.098 0.000 1.380 146 G CA -0.669 44.414 45.100 -0.028 0.000 0.811 146 G HN 0.096 nan 8.290 nan 0.000 0.519 147 N N -0.687 117.911 118.700 -0.169 0.000 2.336 147 N HA 0.505 5.575 4.740 0.549 0.000 0.290 147 N C -1.911 173.290 175.510 -0.515 0.000 1.058 147 N CA -0.292 52.554 53.050 -0.340 0.000 0.865 147 N CB 2.345 40.567 38.487 -0.442 0.000 1.581 147 N HN 0.488 nan 8.380 nan 0.000 0.480 148 W N 1.438 122.466 121.300 -0.453 0.000 2.739 148 W HA 0.532 5.553 4.660 0.602 0.000 0.331 148 W C -0.474 175.878 176.519 -0.278 0.000 1.049 148 W CA -0.576 56.635 57.345 -0.223 0.000 1.234 148 W CB 1.370 30.755 29.460 -0.125 0.000 1.404 148 W HN 0.222 nan 8.180 nan 0.000 0.477 149 W N 2.837 124.275 121.300 0.230 0.000 2.627 149 W HA 0.530 5.522 4.660 0.553 0.000 0.339 149 W C -0.073 176.548 176.519 0.169 0.000 1.058 149 W CA -1.265 56.185 57.345 0.175 0.000 1.223 149 W CB 2.048 31.549 29.460 0.068 0.000 1.389 149 W HN 0.071 nan 8.180 nan 0.000 0.541 150 R N 3.872 124.576 120.500 0.340 0.000 2.320 150 R HA 0.253 4.922 4.340 0.549 0.000 0.319 150 R C -1.815 174.574 176.300 0.148 0.000 0.969 150 R CA -1.504 54.726 56.100 0.217 0.000 0.857 150 R CB 1.535 31.922 30.300 0.145 0.000 1.160 150 R HN 0.041 nan 8.270 nan 0.000 0.491 151 P HA 0.052 nan 4.420 nan 0.000 0.231 151 P C -0.899 176.346 177.300 -0.092 0.000 1.168 151 P CA 0.623 63.750 63.100 0.046 0.000 0.779 151 P CB 0.410 32.151 31.700 0.068 0.000 0.844 152 N N -1.954 116.679 118.700 -0.112 0.000 2.831 152 N HA 0.376 5.445 4.740 0.549 0.000 0.276 152 N C -0.922 174.422 175.510 -0.278 0.000 1.416 152 N CA -0.767 52.138 53.050 -0.241 0.000 0.799 152 N CB 0.412 38.859 38.487 -0.065 0.000 1.554 152 N HN -0.308 nan 8.380 nan 0.000 0.541 153 F N 0.843 120.787 119.950 -0.011 0.000 2.859 153 F HA 0.271 5.126 4.527 0.548 0.000 0.315 153 F C 0.097 175.779 175.800 -0.197 0.000 1.207 153 F CA 0.144 58.191 58.000 0.078 0.000 1.370 153 F CB -0.671 38.369 39.000 0.066 0.000 1.314 153 F HN 0.211 nan 8.300 nan 0.000 0.555 154 E N -0.384 119.767 120.200 -0.082 0.000 2.359 154 E HA 0.281 4.960 4.350 0.549 0.000 0.266 154 E C -1.824 174.749 176.600 -0.046 0.000 0.920 154 E CA -2.098 54.094 56.400 -0.346 0.000 0.788 154 E CB 1.521 31.123 29.700 -0.163 0.000 1.279 154 E HN -0.158 nan 8.360 nan 0.000 0.438 155 P HA -0.081 nan 4.420 nan 0.000 0.216 155 P C -2.132 175.214 177.300 0.077 0.000 1.150 155 P CA 0.951 64.159 63.100 0.181 0.000 0.843 155 P CB -0.949 30.813 31.700 0.104 0.000 0.787 156 P HA 0.028 nan 4.420 nan 0.000 0.261 156 P C -0.354 176.848 177.300 -0.164 0.000 1.183 156 P CA 1.013 64.048 63.100 -0.108 0.000 0.761 156 P CB 0.104 31.788 31.700 -0.026 0.000 0.785 157 Q N 1.801 121.405 119.800 -0.327 0.000 2.413 157 Q HA 0.630 5.300 4.340 0.549 0.000 0.276 157 Q C -1.146 174.651 176.000 -0.338 0.000 1.099 157 Q CA -0.608 55.107 55.803 -0.146 0.000 0.814 157 Q CB 2.009 30.791 28.738 0.073 0.000 1.379 157 Q HN 0.393 nan 8.270 nan 0.000 0.436 158 Y N -0.402 120.060 120.300 0.271 0.000 2.524 158 Y HA 0.341 5.227 4.550 0.561 0.000 0.347 158 Y C -1.976 173.735 175.900 -0.314 0.000 1.005 158 Y CA -2.257 55.787 58.100 -0.094 0.000 1.025 158 Y CB 1.649 39.730 38.460 -0.631 0.000 1.275 158 Y HN 0.489 nan 8.280 nan 0.000 0.460 159 P HA 0.025 nan 4.420 nan 0.000 0.255 159 P C -1.340 175.985 177.300 0.042 0.000 1.427 159 P CA 0.695 63.366 63.100 -0.714 0.000 0.863 159 P CB -0.375 30.798 31.700 -0.879 0.000 1.444 160 Y N -2.984 117.418 120.300 0.170 0.000 2.656 160 Y HA 0.529 5.410 4.550 0.552 0.000 0.334 160 Y C -0.580 175.157 175.900 -0.272 0.000 1.179 160 Y CA -1.966 56.083 58.100 -0.084 0.000 1.050 160 Y CB 0.364 38.743 38.460 -0.136 0.000 1.308 160 Y HN -0.366 nan 8.280 nan 0.000 0.456 161 I N 3.387 123.628 120.570 -0.549 0.000 2.322 161 I HA 0.318 4.817 4.170 0.549 0.000 0.292 161 I C -2.307 173.729 176.117 -0.135 0.000 1.060 161 I CA -1.686 59.290 61.300 -0.539 0.000 1.309 161 I CB 0.504 38.038 38.000 -0.777 0.000 1.415 161 I HN 0.356 nan 8.210 nan 0.000 0.492 162 P HA 0.078 nan 4.420 nan 0.000 0.270 162 P C -0.232 177.011 177.300 -0.094 0.000 1.223 162 P CA -0.351 62.748 63.100 -0.001 0.000 0.785 162 P CB 0.555 32.161 31.700 -0.157 0.000 0.923 163 A N 2.320 125.069 122.820 -0.119 0.000 2.565 163 A HA -0.005 4.644 4.320 0.549 0.000 0.237 163 A C 0.641 178.117 177.584 -0.179 0.000 1.053 163 A CA 0.498 52.377 52.037 -0.264 0.000 0.755 163 A CB -0.914 17.914 19.000 -0.287 0.000 0.980 163 A HN 0.848 nan 8.150 nan 0.000 0.506 164 H N -0.640 118.392 119.070 -0.064 0.000 3.641 164 H HA -0.146 4.739 4.556 0.549 0.000 0.193 164 H C -0.093 175.206 175.328 -0.048 0.000 1.013 164 H CA 1.119 57.137 56.048 -0.050 0.000 1.212 164 H CB -1.590 28.148 29.762 -0.040 0.000 1.089 164 H HN 0.578 nan 8.280 nan 0.000 0.339 165 I N 3.041 123.606 120.570 -0.008 0.000 2.308 165 I HA 0.038 4.538 4.170 0.549 0.000 0.293 165 I C 1.898 177.991 176.117 -0.040 0.000 1.078 165 I CA 1.003 62.289 61.300 -0.023 0.000 1.292 165 I CB 0.960 38.926 38.000 -0.056 0.000 1.423 165 I HN 0.253 nan 8.210 nan 0.000 0.493 166 T N 2.216 116.769 114.554 -0.001 0.000 2.990 166 T HA 0.186 4.866 4.350 0.549 0.000 0.249 166 T C 0.800 175.522 174.700 0.037 0.000 1.039 166 T CA 0.118 62.221 62.100 0.004 0.000 1.036 166 T CB 0.430 69.312 68.868 0.023 0.000 0.994 166 T HN 0.293 nan 8.240 nan 0.000 0.489 167 K N 2.682 123.120 120.400 0.064 0.000 2.762 167 K HA 0.390 5.039 4.320 0.549 0.000 0.180 167 K C -3.101 173.566 176.600 0.112 0.000 1.067 167 K CA -1.848 54.523 56.287 0.140 0.000 0.973 167 K CB 1.484 34.118 32.500 0.224 0.000 1.290 167 K HN 0.256 nan 8.250 nan 0.000 0.604 168 P HA 0.049 nan 4.420 nan 0.000 0.266 168 P C 0.657 178.025 177.300 0.114 0.000 1.195 168 P CA -0.154 63.008 63.100 0.104 0.000 0.768 168 P CB 0.841 32.676 31.700 0.226 0.000 0.838 169 K N 0.964 121.321 120.400 -0.073 0.000 2.314 169 K HA 0.054 4.704 4.320 0.549 0.000 0.198 169 K C 0.647 177.295 176.600 0.081 0.000 1.045 169 K CA 0.826 56.976 56.287 -0.227 0.000 0.988 169 K CB 0.354 32.352 32.500 -0.836 0.000 0.783 169 K HN 0.589 nan 8.250 nan 0.000 0.484 170 E N -0.165 120.120 120.200 0.142 0.000 2.366 170 E HA 0.170 4.850 4.350 0.549 0.000 0.278 170 E C -1.657 175.081 176.600 0.230 0.000 0.923 170 E CA -0.596 55.909 56.400 0.175 0.000 0.761 170 E CB 1.629 31.397 29.700 0.113 0.000 1.231 170 E HN 0.168 nan 8.360 nan 0.000 0.443 171 H N 3.619 122.709 119.070 0.033 0.000 2.658 171 H HA 0.364 5.250 4.556 0.549 0.000 0.337 171 H C -1.450 173.768 175.328 -0.184 0.000 1.009 171 H CA -0.841 55.105 56.048 -0.169 0.000 1.231 171 H CB 1.454 31.156 29.762 -0.100 0.000 1.508 171 H HN 0.385 nan 8.280 nan 0.000 0.517 172 K N 5.276 125.460 120.400 -0.360 0.000 2.244 172 K HA 0.292 4.941 4.320 0.549 0.000 0.260 172 K C -1.325 175.006 176.600 -0.449 0.000 0.951 172 K CA -0.828 55.261 56.287 -0.330 0.000 0.826 172 K CB 1.374 33.800 32.500 -0.124 0.000 1.108 172 K HN 0.520 nan 8.250 nan 0.000 0.433 173 K N 4.447 124.594 120.400 -0.421 0.000 2.292 173 K HA 0.354 5.003 4.320 0.549 0.000 0.257 173 K C -1.396 174.983 176.600 -0.368 0.000 0.940 173 K CA -0.749 55.273 56.287 -0.441 0.000 0.811 173 K CB 0.956 33.170 32.500 -0.476 0.000 1.120 173 K HN 0.387 nan 8.250 nan 0.000 0.428 174 L N 4.770 125.763 121.223 -0.384 0.000 2.309 174 L HA 0.539 5.208 4.340 0.549 0.000 0.282 174 L C -1.089 175.503 176.870 -0.463 0.000 1.036 174 L CA -0.018 54.663 54.840 -0.265 0.000 0.806 174 L CB 0.890 42.905 42.059 -0.075 0.000 1.220 174 L HN 0.535 nan 8.230 nan 0.000 0.429 175 F N 2.695 122.631 119.950 -0.022 0.000 2.551 175 F HA 0.496 5.351 4.527 0.547 0.000 0.316 175 F C -0.306 175.479 175.800 -0.024 0.000 1.089 175 F CA -0.875 57.119 58.000 -0.010 0.000 0.915 175 F CB 1.776 40.756 39.000 -0.033 0.000 1.186 175 F HN 0.146 nan 8.300 nan 0.000 0.456 176 L N 3.787 125.118 121.223 0.180 0.000 2.313 176 L HA 0.549 5.219 4.340 0.549 0.000 0.282 176 L C -0.897 176.010 176.870 0.062 0.000 1.092 176 L CA -0.122 54.746 54.840 0.046 0.000 0.831 176 L CB 0.576 42.579 42.059 -0.094 0.000 1.159 176 L HN 0.386 nan 8.230 nan 0.000 0.442 177 V N 5.900 125.832 119.914 0.030 0.000 2.333 177 V HA 0.312 4.762 4.120 0.549 0.000 0.274 177 V C 0.067 176.217 176.094 0.092 0.000 1.028 177 V CA -0.566 61.772 62.300 0.062 0.000 0.851 177 V CB 1.029 32.862 31.823 0.017 0.000 1.000 177 V HN 0.748 nan 8.190 nan 0.000 0.456 178 Q N 4.727 124.601 119.800 0.123 0.000 2.288 178 Q HA 0.500 5.170 4.340 0.549 0.000 0.258 178 Q C -0.736 175.387 176.000 0.204 0.000 0.957 178 Q CA -0.161 55.727 55.803 0.141 0.000 0.919 178 Q CB 1.449 30.262 28.738 0.126 0.000 1.185 178 Q HN 0.611 nan 8.270 nan 0.000 0.408 179 L N 2.346 123.712 121.223 0.239 0.000 2.379 179 L HA 0.252 4.922 4.340 0.549 0.000 0.269 179 L C 0.484 177.505 176.870 0.252 0.000 1.084 179 L CA -0.961 54.051 54.840 0.287 0.000 0.802 179 L CB 0.898 43.148 42.059 0.318 0.000 1.175 179 L HN 0.471 nan 8.230 nan 0.000 0.448 180 Q N 0.997 120.870 119.800 0.120 0.000 2.396 180 Q HA 0.010 4.679 4.340 0.549 0.000 0.221 180 Q C 0.797 176.571 176.000 -0.377 0.000 1.025 180 Q CA -0.029 55.727 55.803 -0.079 0.000 0.946 180 Q CB 0.738 29.396 28.738 -0.132 0.000 1.224 180 Q HN 0.592 nan 8.270 nan 0.000 0.539 181 E N 0.229 119.980 120.200 -0.748 0.000 2.160 181 E HA -0.163 4.517 4.350 0.549 0.000 0.195 181 E C -0.453 175.634 176.600 -0.855 0.000 0.991 181 E CA 1.199 56.782 56.400 -1.361 0.000 0.810 181 E CB 0.403 29.605 29.700 -0.831 0.000 0.742 181 E HN 0.226 nan 8.360 nan 0.000 0.466 182 K N -1.142 118.918 120.400 -0.567 0.000 2.477 182 K HA 0.690 5.340 4.320 0.549 0.000 0.255 182 K C -1.686 174.687 176.600 -0.378 0.000 0.952 182 K CA -0.200 55.757 56.287 -0.549 0.000 0.826 182 K CB 2.464 34.718 32.500 -0.411 0.000 1.331 182 K HN 0.098 nan 8.250 nan 0.000 0.437 183 A N 1.649 124.244 122.820 -0.375 0.000 2.599 183 A HA 0.529 5.178 4.320 0.549 0.000 0.294 183 A C -2.100 175.078 177.584 -0.677 0.000 1.055 183 A CA -0.691 51.056 52.037 -0.483 0.000 0.683 183 A CB 1.097 19.790 19.000 -0.512 0.000 1.278 183 A HN 0.555 nan 8.150 nan 0.000 0.412 184 L N 1.658 122.431 121.223 -0.750 0.000 2.313 184 L HA 0.806 5.476 4.340 0.549 0.000 0.283 184 L C -1.792 174.630 176.870 -0.748 0.000 1.013 184 L CA -0.563 53.892 54.840 -0.642 0.000 0.816 184 L CB 1.076 42.925 42.059 -0.351 0.000 1.236 184 L HN 0.716 nan 8.230 nan 0.000 0.419 185 F N 2.916 122.742 119.950 -0.207 0.000 2.508 185 F HA 0.648 5.511 4.527 0.560 0.000 0.325 185 F C 0.416 176.238 175.800 0.036 0.000 1.090 185 F CA -0.700 57.273 58.000 -0.045 0.000 0.945 185 F CB 1.958 40.971 39.000 0.020 0.000 1.156 185 F HN 0.454 nan 8.300 nan 0.000 0.463 186 A N 2.445 125.423 122.820 0.263 0.000 2.273 186 A HA 0.729 5.378 4.320 0.549 0.000 0.315 186 A C -1.150 176.550 177.584 0.193 0.000 1.256 186 A CA -0.670 51.479 52.037 0.187 0.000 0.851 186 A CB 0.544 19.614 19.000 0.116 0.000 1.172 186 A HN 0.546 nan 8.150 nan 0.000 0.508 187 V N 4.793 124.820 119.914 0.189 0.000 2.407 187 V HA 0.283 4.733 4.120 0.549 0.000 0.278 187 V C -2.236 173.944 176.094 0.143 0.000 1.037 187 V CA -1.725 60.672 62.300 0.163 0.000 0.900 187 V CB 1.177 33.099 31.823 0.165 0.000 0.983 187 V HN 0.741 nan 8.190 nan 0.000 0.459 188 P HA 0.015 nan 4.420 nan 0.000 0.265 188 P C 0.887 178.241 177.300 0.090 0.000 1.193 188 P CA -0.010 63.168 63.100 0.130 0.000 0.765 188 P CB 0.583 32.417 31.700 0.224 0.000 0.823 189 K N 4.130 124.528 120.400 -0.004 0.000 2.089 189 K HA -0.254 4.395 4.320 0.549 0.000 0.210 189 K C 1.064 177.626 176.600 -0.063 0.000 1.048 189 K CA 2.133 58.408 56.287 -0.021 0.000 0.926 189 K CB -0.440 32.040 32.500 -0.034 0.000 0.714 189 K HN 0.494 nan 8.250 nan 0.000 0.448 190 N N -0.472 118.116 118.700 -0.186 0.000 2.571 190 N HA -0.127 4.942 4.740 0.549 0.000 0.189 190 N C -0.290 174.994 175.510 -0.378 0.000 1.154 190 N CA 0.663 53.534 53.050 -0.299 0.000 0.907 190 N CB -0.407 37.827 38.487 -0.422 0.000 0.977 190 N HN 0.213 nan 8.380 nan 0.000 0.449 191 Y N 0.054 120.339 120.300 -0.024 0.000 2.509 191 Y HA 0.459 5.337 4.550 0.547 0.000 0.341 191 Y C 0.290 176.177 175.900 -0.020 0.000 1.038 191 Y CA -1.211 56.875 58.100 -0.023 0.000 1.089 191 Y CB 1.852 40.299 38.460 -0.022 0.000 1.241 191 Y HN -0.315 nan 8.280 nan 0.000 0.468 192 K N 2.153 122.647 120.400 0.157 0.000 2.207 192 K HA 0.514 5.163 4.320 0.549 0.000 0.255 192 K C -1.624 175.005 176.600 0.049 0.000 0.941 192 K CA -0.992 55.339 56.287 0.073 0.000 0.825 192 K CB 2.259 34.780 32.500 0.034 0.000 1.119 192 K HN 0.351 nan 8.250 nan 0.000 0.430 193 L N 3.418 124.636 121.223 -0.008 0.000 2.289 193 L HA 0.406 5.076 4.340 0.549 0.000 0.285 193 L C -0.802 176.016 176.870 -0.086 0.000 1.049 193 L CA -0.463 54.337 54.840 -0.066 0.000 0.804 193 L CB 1.557 43.538 42.059 -0.130 0.000 1.195 193 L HN 0.511 nan 8.230 nan 0.000 0.428 194 V N 2.194 122.086 119.914 -0.037 0.000 2.914 194 V HA 0.973 5.423 4.120 0.549 0.000 0.314 194 V C -0.380 175.669 176.094 -0.074 0.000 1.084 194 V CA -0.523 61.758 62.300 -0.031 0.000 0.963 194 V CB 1.622 33.500 31.823 0.092 0.000 1.025 194 V HN 1.008 nan 8.190 nan 0.000 0.432 195 A N 2.898 125.675 122.820 -0.073 0.000 2.256 195 A HA 0.897 5.546 4.320 0.549 0.000 0.317 195 A C 0.288 177.893 177.584 0.035 0.000 1.318 195 A CA -0.054 51.961 52.037 -0.036 0.000 0.894 195 A CB 0.278 19.238 19.000 -0.067 0.000 1.165 195 A HN 2.126 nan 8.150 nan 0.000 0.525 196 A N 5.642 128.396 122.820 -0.110 0.000 2.276 196 A HA 0.727 5.377 4.320 0.549 0.000 0.300 196 A C -2.401 174.891 177.584 -0.488 0.000 1.235 196 A CA -1.681 50.183 52.037 -0.287 0.000 0.867 196 A CB 0.070 18.790 19.000 -0.467 0.000 1.137 196 A HN 0.605 nan 8.150 nan 0.000 0.527 197 P HA 0.104 nan 4.420 nan 0.000 0.272 197 P C 0.817 177.578 177.300 -0.899 0.000 1.230 197 P CA -0.296 62.022 63.100 -1.303 0.000 0.788 197 P CB 0.763 31.419 31.700 -1.739 0.000 0.949 198 L N 0.729 121.559 121.223 -0.655 0.000 2.093 198 L HA -0.163 4.507 4.340 0.549 0.000 0.208 198 L C 2.510 179.250 176.870 -0.217 0.000 1.085 198 L CA 1.612 56.254 54.840 -0.331 0.000 0.755 198 L CB -0.975 41.002 42.059 -0.138 0.000 0.904 198 L HN 0.370 nan 8.230 nan 0.000 0.435 199 F N -0.064 119.834 119.950 -0.086 0.000 2.333 199 F HA -0.137 4.729 4.527 0.564 0.000 0.300 199 F C 2.344 178.145 175.800 0.001 0.000 1.083 199 F CA 1.023 59.019 58.000 -0.006 0.000 1.395 199 F CB -0.648 38.345 39.000 -0.012 0.000 1.056 199 F HN -0.000 nan 8.300 nan 0.000 0.529 200 E N 1.615 121.636 120.200 -0.298 0.000 2.107 200 E HA -0.073 4.606 4.350 0.549 0.000 0.191 200 E C 1.880 178.363 176.600 -0.195 0.000 0.982 200 E CA 1.299 57.591 56.400 -0.179 0.000 0.809 200 E CB -0.437 29.051 29.700 -0.354 0.000 0.756 200 E HN 0.565 nan 8.360 nan 0.000 0.459 201 L N -0.379 120.642 121.223 -0.337 0.000 2.131 201 L HA 0.019 4.688 4.340 0.549 0.000 0.206 201 L C 0.879 177.707 176.870 -0.070 0.000 1.087 201 L CA 0.083 54.702 54.840 -0.368 0.000 0.767 201 L CB -0.548 41.261 42.059 -0.417 0.000 0.917 201 L HN 0.166 nan 8.230 nan 0.000 0.441 202 Y N 2.563 122.807 120.300 -0.093 0.000 2.717 202 Y HA -0.117 4.760 4.550 0.545 0.000 0.330 202 Y C 0.845 176.761 175.900 0.025 0.000 1.217 202 Y CA 0.008 58.101 58.100 -0.012 0.000 1.506 202 Y CB -0.083 38.391 38.460 0.023 0.000 1.268 202 Y HN 0.207 nan 8.280 nan 0.000 0.561 203 D N 3.243 123.204 120.400 -0.731 0.000 2.737 203 D HA -0.288 4.682 4.640 0.549 0.000 0.233 203 D C -0.941 175.233 176.300 -0.210 0.000 1.155 203 D CA 1.364 55.018 54.000 -0.577 0.000 0.667 203 D CB -1.313 39.015 40.800 -0.786 0.000 1.060 203 D HN 0.589 nan 8.370 nan 0.000 0.427 204 N N -1.106 117.541 118.700 -0.088 0.000 2.642 204 N HA 0.484 5.554 4.740 0.549 0.000 0.308 204 N C 0.971 176.525 175.510 0.073 0.000 1.914 204 N CA 0.361 53.426 53.050 0.026 0.000 0.893 204 N CB 0.090 38.647 38.487 0.117 0.000 1.322 204 N HN 0.193 nan 8.380 nan 0.000 0.490 205 A N 0.572 123.402 122.820 0.016 0.000 1.972 205 A HA 0.024 4.673 4.320 0.549 0.000 0.219 205 A C -0.518 177.069 177.584 0.005 0.000 1.169 205 A CA 1.149 53.196 52.037 0.017 0.000 0.635 205 A CB -0.886 18.117 19.000 0.004 0.000 0.810 205 A HN 0.336 nan 8.150 nan 0.000 0.446 206 P HA -0.048 nan 4.420 nan 0.000 0.222 206 P C 1.497 178.761 177.300 -0.060 0.000 1.147 206 P CA 1.630 64.718 63.100 -0.019 0.000 0.790 206 P CB -0.171 31.522 31.700 -0.012 0.000 0.780 207 G N -2.552 106.188 108.800 -0.101 0.000 2.545 207 G HA2 -0.114 4.176 3.960 0.549 0.000 0.212 207 G HA3 -0.114 4.176 3.960 0.549 0.000 0.212 207 G C 0.652 175.159 174.900 -0.655 0.000 1.144 207 G CA 0.402 45.286 45.100 -0.359 0.000 0.813 207 G HN 0.253 nan 8.290 nan 0.000 0.531 208 Y N -0.304 119.950 120.300 -0.076 0.000 2.499 208 Y HA 0.433 4.838 4.550 -0.241 0.000 0.253 208 Y C 1.345 177.176 175.900 -0.116 0.000 1.105 208 Y CA -0.327 57.701 58.100 -0.120 0.000 1.240 208 Y CB 1.002 39.327 38.460 -0.225 0.000 1.289 208 Y HN 0.407 nan 8.280 nan 0.000 0.534 209 G N 1.138 109.947 108.800 0.015 0.000 2.756 209 G HA2 -0.195 4.094 3.960 0.549 0.000 0.678 209 G HA3 -0.195 4.094 3.960 0.549 0.000 0.678 209 G C -2.318 172.532 174.900 -0.083 0.000 1.349 209 G CA -0.564 44.511 45.100 -0.042 0.000 0.847 209 G HN -0.008 nan 8.290 nan 0.000 0.548 210 P HA 0.081 nan 4.420 nan 0.000 0.219 210 P C 2.034 179.135 177.300 -0.332 0.000 1.150 210 P CA 1.241 64.250 63.100 -0.153 0.000 0.814 210 P CB 0.108 31.720 31.700 -0.147 0.000 0.787 211 I N -1.220 118.976 120.570 -0.623 0.000 2.206 211 I HA -0.141 4.359 4.170 0.549 0.000 0.239 211 I C 2.354 178.277 176.117 -0.323 0.000 1.078 211 I CA 1.145 61.962 61.300 -0.806 0.000 1.367 211 I CB -0.597 36.796 38.000 -1.011 0.000 1.078 211 I HN -0.203 nan 8.210 nan 0.000 0.413 212 I N 0.971 121.394 120.570 -0.244 0.000 2.226 212 I HA -0.284 4.215 4.170 0.549 0.000 0.245 212 I C 2.662 178.696 176.117 -0.139 0.000 1.100 212 I CA 1.806 63.002 61.300 -0.174 0.000 1.374 212 I CB -0.345 37.564 38.000 -0.151 0.000 1.057 212 I HN 0.311 nan 8.210 nan 0.000 0.413 213 S N -0.240 115.411 115.700 -0.083 0.000 2.515 213 S HA -0.068 4.732 4.470 0.549 0.000 0.231 213 S C 1.713 176.328 174.600 0.025 0.000 0.987 213 S CA 0.759 58.932 58.200 -0.045 0.000 0.936 213 S CB -0.483 62.719 63.200 0.004 0.000 0.766 213 S HN 0.496 nan 8.310 nan 0.000 0.528 214 S N 0.711 116.448 115.700 0.063 0.000 2.597 214 S HA 0.364 5.164 4.470 0.549 0.000 0.224 214 S C 1.345 176.033 174.600 0.146 0.000 0.955 214 S CA -0.415 57.880 58.200 0.159 0.000 0.933 214 S CB -0.575 62.785 63.200 0.266 0.000 0.788 214 S HN 0.459 nan 8.310 nan 0.000 0.488 215 L N 1.077 122.341 121.223 0.069 0.000 2.046 215 L HA 0.005 4.674 4.340 0.549 0.000 0.208 215 L C -0.661 176.263 176.870 0.091 0.000 1.077 215 L CA 1.211 56.088 54.840 0.060 0.000 0.747 215 L CB -1.778 40.267 42.059 -0.025 0.000 0.896 215 L HN 0.241 nan 8.230 nan 0.000 0.432 216 P HA -0.228 nan 4.420 nan 0.000 0.215 216 P C 1.423 178.784 177.300 0.102 0.000 1.163 216 P CA 1.411 64.561 63.100 0.083 0.000 0.894 216 P CB 0.026 31.777 31.700 0.085 0.000 0.791 217 Q N -0.820 119.056 119.800 0.128 0.000 2.096 217 Q HA -0.120 4.550 4.340 0.549 0.000 0.204 217 Q C 2.170 178.237 176.000 0.111 0.000 0.982 217 Q CA 1.303 57.175 55.803 0.114 0.000 0.850 217 Q CB -1.018 27.811 28.738 0.152 0.000 0.901 217 Q HN 0.256 nan 8.270 nan 0.000 0.422 218 L N -0.409 120.899 121.223 0.142 0.000 2.376 218 L HA -0.062 4.607 4.340 0.549 0.000 0.219 218 L C 1.564 178.567 176.870 0.222 0.000 1.133 218 L CA 0.579 55.512 54.840 0.155 0.000 0.816 218 L CB -0.100 42.063 42.059 0.174 0.000 0.933 218 L HN 0.266 nan 8.230 nan 0.000 0.449 219 L N -1.256 120.117 121.223 0.251 0.000 2.554 219 L HA 0.023 4.692 4.340 0.549 0.000 0.225 219 L C 2.569 179.627 176.870 0.313 0.000 1.104 219 L CA 0.356 55.451 54.840 0.425 0.000 0.866 219 L CB -0.069 42.237 42.059 0.411 0.000 1.047 219 L HN 0.235 nan 8.230 nan 0.000 0.468 220 S N 0.914 116.697 115.700 0.138 0.000 2.423 220 S HA -0.213 4.587 4.470 0.549 0.000 0.231 220 S C 2.045 176.606 174.600 -0.065 0.000 1.014 220 S CA 0.883 59.113 58.200 0.050 0.000 0.965 220 S CB -0.344 62.868 63.200 0.021 0.000 0.785 220 S HN 0.586 nan 8.310 nan 0.000 0.495 221 R N -0.203 120.194 120.500 -0.172 0.000 2.235 221 R HA 0.140 4.809 4.340 0.549 0.000 0.213 221 R C -0.302 175.729 176.300 -0.447 0.000 1.059 221 R CA 0.213 56.120 56.100 -0.321 0.000 0.997 221 R CB -0.626 29.426 30.300 -0.413 0.000 0.884 221 R HN 0.393 nan 8.270 nan 0.000 0.462 222 F N 2.348 122.091 119.950 -0.345 0.000 2.443 222 F HA 0.128 4.983 4.527 0.547 0.000 0.353 222 F C 0.775 176.175 175.800 -0.667 0.000 1.101 222 F CA -0.693 56.953 58.000 -0.589 0.000 1.226 222 F CB 0.613 39.028 39.000 -0.975 0.000 1.140 222 F HN 0.047 nan 8.300 nan 0.000 0.557 223 N N 3.942 122.480 118.700 -0.271 0.000 2.482 223 N HA 0.138 5.207 4.740 0.549 0.000 0.242 223 N C -1.246 174.139 175.510 -0.209 0.000 1.100 223 N CA -0.388 52.541 53.050 -0.200 0.000 0.946 223 N CB 0.174 38.605 38.487 -0.093 0.000 1.227 223 N HN 0.232 nan 8.380 nan 0.000 0.508 224 F N 3.325 123.228 119.950 -0.077 0.000 2.412 224 F HA 0.329 5.185 4.527 0.548 0.000 0.348 224 F C 0.743 176.236 175.800 -0.511 0.000 1.102 224 F CA -0.633 57.187 58.000 -0.301 0.000 1.196 224 F CB 0.697 39.454 39.000 -0.404 0.000 1.144 224 F HN 0.261 nan 8.300 nan 0.000 0.541 225 I N 4.639 125.048 120.570 -0.269 0.000 2.330 225 I HA 0.105 4.604 4.170 0.549 0.000 0.289 225 I C -0.719 175.104 176.117 -0.489 0.000 1.001 225 I CA -1.061 60.052 61.300 -0.311 0.000 1.193 225 I CB 0.506 38.417 38.000 -0.147 0.000 1.345 225 I HN 0.426 nan 8.210 nan 0.000 0.461 226 Y N 6.621 126.848 120.300 -0.121 0.000 2.594 226 Y HA 0.273 5.151 4.550 0.546 0.000 0.344 226 Y C 0.474 176.315 175.900 -0.097 0.000 1.185 226 Y CA 0.129 58.051 58.100 -0.297 0.000 1.565 226 Y CB -0.348 37.780 38.460 -0.554 0.000 1.415 226 Y HN 0.651 nan 8.280 nan 0.000 0.488 227 N N 0.000 118.689 118.700 -0.018 0.000 1.763 227 N HA 0.000 5.069 4.740 0.549 0.000 0.220 227 N CA 0.000 52.994 53.050 -0.093 0.000 0.885 227 N CB 0.000 38.562 38.487 0.124 0.000 1.341 227 N HN 0.000 nan 8.380 nan 0.000 0.667