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 3bm4_1_A DATA FIRST_RESID 13 DATA SEQUENCE GKQYIISEEL ISEGKWVKLE KTTYMDPTGK TRTWESVKRT TRKEQTADGV DATA SEQUENCE AVIPVLQRTL HYECIVLVKQ FRPPMGGYCI EFPAGLIDDG ETPEAAALRE DATA SEQUENCE LEEETGYKGD IAECSPAVCM DPGLSNCTIH IVTVTINGDD AENARPKPKP DATA SEQUENCE GDGEFVEVIS LPKNDLLQRL DALVAEEHLT VDARVYSYAL ALKHANA 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 13 G HA2 0.000 nan 3.960 nan 0.000 0.244 13 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 13 G C 0.000 174.935 174.900 0.058 0.000 0.946 13 G CA 0.000 45.130 45.100 0.050 0.000 0.502 14 K N 1.081 121.534 120.400 0.088 0.000 2.270 14 K HA 0.337 4.657 4.320 -0.001 0.000 0.276 14 K C 0.268 176.951 176.600 0.138 0.000 1.023 14 K CA -0.245 56.102 56.287 0.100 0.000 0.955 14 K CB 0.676 33.242 32.500 0.108 0.000 0.975 14 K HN 0.589 nan 8.250 nan 0.000 0.471 15 Q N 2.311 122.158 119.800 0.077 0.000 2.227 15 Q HA 0.305 4.644 4.340 -0.001 0.000 0.245 15 Q C -1.199 174.858 176.000 0.096 0.000 0.926 15 Q CA -0.622 55.181 55.803 -0.001 0.000 0.895 15 Q CB 1.113 29.854 28.738 0.005 0.000 1.230 15 Q HN 0.545 nan 8.270 nan 0.000 0.450 16 Y N -2.167 118.177 120.300 0.074 0.000 2.624 16 Y HA 0.484 5.033 4.550 -0.001 0.000 0.334 16 Y C -1.201 174.753 175.900 0.090 0.000 1.155 16 Y CA -1.581 56.550 58.100 0.051 0.000 1.046 16 Y CB 0.597 39.077 38.460 0.033 0.000 1.316 16 Y HN 0.338 nan 8.280 nan 0.000 0.457 17 I N 3.283 124.002 120.570 0.247 0.000 2.529 17 I HA 0.137 4.307 4.170 -0.001 0.000 0.284 17 I C 0.764 177.030 176.117 0.248 0.000 1.082 17 I CA 0.085 61.498 61.300 0.189 0.000 1.406 17 I CB 0.873 38.943 38.000 0.117 0.000 1.405 17 I HN 0.891 nan 8.210 nan 0.000 0.548 18 I N 3.304 123.983 120.570 0.182 0.000 2.947 18 I HA -0.018 4.151 4.170 -0.001 0.000 0.263 18 I C 0.655 176.840 176.117 0.114 0.000 1.130 18 I CA 0.628 62.027 61.300 0.166 0.000 1.448 18 I CB 0.318 38.384 38.000 0.110 0.000 1.222 18 I HN 0.743 nan 8.210 nan 0.000 0.453 19 S N -0.078 115.682 115.700 0.100 0.000 2.565 19 S HA 0.467 4.936 4.470 -0.001 0.000 0.269 19 S C -1.110 173.539 174.600 0.080 0.000 1.153 19 S CA -0.907 57.340 58.200 0.078 0.000 0.835 19 S CB 2.112 65.350 63.200 0.062 0.000 1.122 19 S HN 0.133 nan 8.310 nan 0.000 0.462 20 E N 0.704 120.943 120.200 0.065 0.000 2.325 20 E HA 0.287 4.636 4.350 -0.001 0.000 0.248 20 E C -1.314 175.317 176.600 0.051 0.000 0.912 20 E CA -0.290 56.149 56.400 0.064 0.000 0.782 20 E CB 1.748 31.482 29.700 0.056 0.000 1.264 20 E HN 0.674 nan 8.360 nan 0.000 0.417 21 E N 3.912 124.144 120.200 0.053 0.000 2.200 21 E HA 0.184 4.533 4.350 -0.001 0.000 0.283 21 E C -0.737 175.886 176.600 0.038 0.000 1.015 21 E CA -0.872 55.553 56.400 0.041 0.000 0.819 21 E CB 0.918 30.641 29.700 0.038 0.000 1.081 21 E HN 0.280 nan 8.360 nan 0.000 0.397 22 L N 5.676 126.917 121.223 0.030 0.000 2.410 22 L HA 0.130 4.470 4.340 -0.001 0.000 0.273 22 L C 0.243 177.128 176.870 0.024 0.000 1.152 22 L CA 0.710 55.566 54.840 0.026 0.000 0.855 22 L CB 0.558 42.629 42.059 0.019 0.000 1.129 22 L HN 0.780 nan 8.230 nan 0.000 0.463 23 I N 1.613 122.198 120.570 0.025 0.000 2.899 23 I HA 0.169 4.338 4.170 -0.001 0.000 0.257 23 I C 0.439 176.566 176.117 0.017 0.000 1.115 23 I CA 0.381 61.693 61.300 0.020 0.000 1.451 23 I CB 0.301 38.314 38.000 0.021 0.000 1.251 23 I HN 0.668 nan 8.210 nan 0.000 0.456 24 S N 0.417 116.128 115.700 0.019 0.000 2.543 24 S HA 0.321 4.790 4.470 -0.001 0.000 0.273 24 S C -1.379 173.233 174.600 0.020 0.000 1.152 24 S CA -0.584 57.627 58.200 0.017 0.000 0.910 24 S CB 1.617 64.827 63.200 0.018 0.000 1.105 24 S HN 0.241 nan 8.310 nan 0.000 0.465 25 E N 2.969 123.178 120.200 0.015 0.000 2.218 25 E HA 0.604 4.953 4.350 -0.001 0.000 0.263 25 E C 0.183 176.790 176.600 0.011 0.000 0.879 25 E CA -0.714 55.694 56.400 0.013 0.000 0.762 25 E CB 1.400 31.101 29.700 0.002 0.000 1.166 25 E HN 0.741 nan 8.360 nan 0.000 0.415 26 G N 2.483 111.298 108.800 0.025 0.000 2.606 26 G HA2 0.136 4.095 3.960 -0.001 0.000 0.262 26 G HA3 0.136 4.095 3.960 -0.001 0.000 0.262 26 G C 0.406 175.292 174.900 -0.023 0.000 1.394 26 G CA -0.346 44.773 45.100 0.032 0.000 1.044 26 G HN 0.543 nan 8.290 nan 0.000 0.553 27 K N -1.467 118.901 120.400 -0.053 0.000 2.365 27 K HA 0.070 4.389 4.320 -0.001 0.000 0.197 27 K C 1.359 177.619 176.600 -0.567 0.000 1.042 27 K CA 0.639 56.730 56.287 -0.326 0.000 0.987 27 K CB 0.110 32.362 32.500 -0.413 0.000 0.779 27 K HN 0.626 nan 8.250 nan 0.000 0.484 28 W N -0.720 120.584 121.300 0.008 0.000 2.942 28 W HA 0.173 4.832 4.660 -0.001 0.000 0.260 28 W C -0.029 176.495 176.519 0.007 0.000 1.101 28 W CA -0.338 57.011 57.345 0.007 0.000 1.436 28 W CB 0.791 30.255 29.460 0.006 0.000 0.883 28 W HN -0.368 nan 8.180 nan 0.000 0.646 29 V N 1.835 121.873 119.914 0.207 0.000 2.876 29 V HA 0.507 4.627 4.120 -0.001 0.000 0.312 29 V C -0.354 175.786 176.094 0.076 0.000 1.085 29 V CA -1.332 61.044 62.300 0.127 0.000 0.945 29 V CB 2.040 33.932 31.823 0.116 0.000 1.017 29 V HN -0.034 nan 8.190 nan 0.000 0.428 30 K N 3.018 123.453 120.400 0.058 0.000 2.477 30 K HA 0.740 5.060 4.320 -0.001 0.000 0.255 30 K C -1.967 174.659 176.600 0.043 0.000 0.952 30 K CA -0.852 55.460 56.287 0.042 0.000 0.826 30 K CB 2.688 35.206 32.500 0.031 0.000 1.331 30 K HN 0.390 nan 8.250 nan 0.000 0.437 31 L N 2.080 123.325 121.223 0.038 0.000 2.317 31 L HA 0.475 4.814 4.340 -0.001 0.000 0.281 31 L C -0.612 176.283 176.870 0.041 0.000 1.024 31 L CA -0.160 54.703 54.840 0.039 0.000 0.810 31 L CB 1.530 43.607 42.059 0.030 0.000 1.240 31 L HN 0.897 nan 8.230 nan 0.000 0.427 32 E N 2.345 122.577 120.200 0.054 0.000 2.369 32 E HA 0.326 4.675 4.350 -0.001 0.000 0.270 32 E C -1.185 175.461 176.600 0.075 0.000 0.909 32 E CA -0.840 55.596 56.400 0.059 0.000 0.775 32 E CB 3.039 32.777 29.700 0.063 0.000 1.270 32 E HN 0.288 nan 8.360 nan 0.000 0.445 33 K N 1.660 122.104 120.400 0.073 0.000 2.316 33 K HA 0.283 4.602 4.320 -0.001 0.000 0.267 33 K C -1.234 175.437 176.600 0.118 0.000 1.025 33 K CA -0.220 56.120 56.287 0.088 0.000 0.896 33 K CB 0.902 33.439 32.500 0.061 0.000 1.124 33 K HN 0.364 nan 8.250 nan 0.000 0.451 34 T N 3.051 117.713 114.554 0.179 0.000 2.767 34 T HA 0.201 4.550 4.350 -0.001 0.000 0.288 34 T C -0.480 174.380 174.700 0.267 0.000 0.963 34 T CA -0.360 61.863 62.100 0.204 0.000 1.019 34 T CB 1.358 70.352 68.868 0.211 0.000 0.923 34 T HN 0.445 nan 8.240 nan 0.000 0.468 35 T N 4.525 119.198 114.554 0.200 0.000 2.771 35 T HA 0.584 4.934 4.350 -0.001 0.000 0.281 35 T C -0.783 174.030 174.700 0.188 0.000 0.982 35 T CA -0.607 61.586 62.100 0.155 0.000 0.978 35 T CB 0.153 69.063 68.868 0.070 0.000 0.930 35 T HN 0.637 nan 8.240 nan 0.000 0.447 36 Y N 1.141 121.433 120.300 -0.013 0.000 2.609 36 Y HA 0.852 5.402 4.550 -0.001 0.000 0.342 36 Y C -0.785 175.008 175.900 -0.179 0.000 1.058 36 Y CA -1.982 56.061 58.100 -0.096 0.000 1.055 36 Y CB 1.359 39.758 38.460 -0.100 0.000 1.292 36 Y HN 0.429 nan 8.280 nan 0.000 0.476 37 M N 3.922 123.319 119.600 -0.339 0.000 2.209 37 M HA 0.267 4.747 4.480 -0.001 0.000 0.355 37 M C -0.857 175.282 176.300 -0.269 0.000 1.171 37 M CA -0.606 54.406 55.300 -0.480 0.000 1.069 37 M CB 0.561 32.592 32.600 -0.949 0.000 1.622 37 M HN 0.851 nan 8.290 nan 0.000 0.459 38 D N 5.325 125.592 120.400 -0.222 0.000 2.423 38 D HA 0.374 5.013 4.640 -0.001 0.000 0.255 38 D C -2.215 174.056 176.300 -0.050 0.000 1.174 38 D CA -1.800 52.163 54.000 -0.062 0.000 1.008 38 D CB 0.281 41.043 40.800 -0.063 0.000 1.101 38 D HN 0.362 nan 8.370 nan 0.000 0.516 39 P HA -0.081 nan 4.420 nan 0.000 0.219 39 P C 0.941 178.241 177.300 0.000 0.000 1.146 39 P CA 1.982 65.085 63.100 0.004 0.000 0.808 39 P CB -0.070 31.638 31.700 0.014 0.000 0.779 40 T N -5.605 108.943 114.554 -0.010 0.000 3.188 40 T HA 0.371 4.720 4.350 -0.001 0.000 0.250 40 T C 1.411 176.102 174.700 -0.016 0.000 1.077 40 T CA 0.260 62.355 62.100 -0.008 0.000 0.967 40 T CB -0.840 68.023 68.868 -0.008 0.000 1.006 40 T HN 0.222 nan 8.240 nan 0.000 0.552 41 G N 1.390 110.173 108.800 -0.029 0.000 2.148 41 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.254 41 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.254 41 G C -0.111 174.755 174.900 -0.056 0.000 0.981 41 G CA 0.291 45.373 45.100 -0.030 0.000 0.670 41 G HN 0.833 nan 8.290 nan 0.000 0.528 42 K N 0.775 121.126 120.400 -0.081 0.000 2.156 42 K HA 0.540 4.859 4.320 -0.001 0.000 0.271 42 K C 0.036 176.534 176.600 -0.170 0.000 0.995 42 K CA -0.336 55.893 56.287 -0.097 0.000 0.890 42 K CB 0.630 33.084 32.500 -0.078 0.000 1.073 42 K HN 0.022 nan 8.250 nan 0.000 0.454 43 T N 4.269 118.728 114.554 -0.157 0.000 2.832 43 T HA 0.293 4.642 4.350 -0.001 0.000 0.296 43 T C -0.238 174.305 174.700 -0.262 0.000 0.968 43 T CA -0.215 61.756 62.100 -0.215 0.000 1.107 43 T CB 0.548 69.341 68.868 -0.125 0.000 0.916 43 T HN 0.545 nan 8.240 nan 0.000 0.517 44 R N 0.844 121.063 120.500 -0.467 0.000 2.855 44 R HA 0.697 5.037 4.340 -0.001 0.000 0.266 44 R C -0.256 175.860 176.300 -0.306 0.000 1.034 44 R CA -0.953 54.895 56.100 -0.420 0.000 0.944 44 R CB 1.931 31.906 30.300 -0.542 0.000 1.219 44 R HN 0.742 nan 8.270 nan 0.000 0.474 45 T N -2.723 111.845 114.554 0.024 0.000 2.926 45 T HA 0.618 4.968 4.350 -0.001 0.000 0.289 45 T C -1.007 173.981 174.700 0.481 0.000 1.054 45 T CA -0.771 61.462 62.100 0.222 0.000 1.015 45 T CB 2.225 71.157 68.868 0.106 0.000 1.167 45 T HN 0.563 nan 8.240 nan 0.000 0.526 46 W N 0.489 121.899 121.300 0.184 0.000 3.479 46 W HA 0.352 5.011 4.660 -0.001 0.000 0.304 46 W C -1.709 174.848 176.519 0.063 0.000 1.243 46 W CA -0.594 56.825 57.345 0.123 0.000 1.202 46 W CB 1.875 31.391 29.460 0.092 0.000 1.346 46 W HN 0.906 nan 8.180 nan 0.000 0.539 47 E N 2.783 122.939 120.200 -0.073 0.000 2.081 47 E HA 0.352 4.702 4.350 -0.001 0.000 0.281 47 E C -0.411 176.279 176.600 0.151 0.000 0.986 47 E CA -0.094 56.315 56.400 0.015 0.000 0.796 47 E CB 1.583 31.228 29.700 -0.092 0.000 1.085 47 E HN 0.097 nan 8.360 nan 0.000 0.398 48 S N 1.652 117.467 115.700 0.191 0.000 2.537 48 S HA 0.488 4.957 4.470 -0.001 0.000 0.301 48 S C -0.291 174.372 174.600 0.105 0.000 1.092 48 S CA -0.805 57.506 58.200 0.186 0.000 1.048 48 S CB 1.778 65.080 63.200 0.169 0.000 1.053 48 S HN 0.202 nan 8.310 nan 0.000 0.501 49 V N 2.649 122.618 119.914 0.091 0.000 2.581 49 V HA 0.588 4.708 4.120 -0.001 0.000 0.303 49 V C -0.349 175.779 176.094 0.056 0.000 1.041 49 V CA -0.620 61.719 62.300 0.065 0.000 0.907 49 V CB 1.673 33.530 31.823 0.057 0.000 0.994 49 V HN 0.799 nan 8.190 nan 0.000 0.442 50 K N 3.250 123.681 120.400 0.052 0.000 2.527 50 K HA 0.596 4.915 4.320 -0.001 0.000 0.260 50 K C -1.088 175.546 176.600 0.056 0.000 0.937 50 K CA -1.007 55.308 56.287 0.047 0.000 0.826 50 K CB 3.060 35.584 32.500 0.040 0.000 1.359 50 K HN 0.506 nan 8.250 nan 0.000 0.434 51 R N 0.417 120.953 120.500 0.061 0.000 2.459 51 R HA 0.127 4.466 4.340 -0.001 0.000 0.281 51 R C 1.099 177.438 176.300 0.065 0.000 1.050 51 R CA -0.078 56.073 56.100 0.085 0.000 1.055 51 R CB 0.795 31.155 30.300 0.100 0.000 1.045 51 R HN 0.787 nan 8.270 nan 0.000 0.495 52 T N -3.284 111.307 114.554 0.062 0.000 3.100 52 T HA -0.073 4.276 4.350 -0.001 0.000 0.253 52 T C 1.416 176.112 174.700 -0.005 0.000 1.118 52 T CA 0.848 62.952 62.100 0.007 0.000 1.058 52 T CB -0.030 68.812 68.868 -0.043 0.000 0.953 52 T HN 0.695 nan 8.240 nan 0.000 0.515 53 T N -1.006 113.574 114.554 0.043 0.000 3.107 53 T HA 0.258 4.607 4.350 -0.001 0.000 0.249 53 T C 0.787 175.518 174.700 0.051 0.000 1.096 53 T CA -0.555 61.574 62.100 0.049 0.000 1.012 53 T CB -0.197 68.758 68.868 0.145 0.000 0.977 53 T HN 0.321 nan 8.240 nan 0.000 0.527 54 R N 2.236 122.764 120.500 0.046 0.000 2.401 54 R HA 0.324 4.664 4.340 -0.001 0.000 0.299 54 R C -0.603 175.713 176.300 0.028 0.000 1.064 54 R CA -0.130 55.994 56.100 0.040 0.000 1.000 54 R CB 0.262 30.583 30.300 0.035 0.000 0.973 54 R HN 0.188 nan 8.270 nan 0.000 0.438 55 K N 2.379 122.798 120.400 0.030 0.000 2.090 55 K HA 0.348 4.668 4.320 -0.001 0.000 0.249 55 K C -0.042 176.572 176.600 0.023 0.000 0.995 55 K CA -0.193 56.108 56.287 0.023 0.000 0.914 55 K CB 0.657 33.172 32.500 0.025 0.000 1.057 55 K HN 0.654 nan 8.250 nan 0.000 0.462 56 E N 0.635 120.846 120.200 0.017 0.000 2.384 56 E HA 0.361 4.711 4.350 -0.001 0.000 0.266 56 E C 0.673 177.286 176.600 0.021 0.000 1.012 56 E CA 0.194 56.604 56.400 0.017 0.000 0.901 56 E CB -0.832 28.875 29.700 0.012 0.000 0.967 56 E HN 0.690 nan 8.360 nan 0.000 0.435 57 Q N 0.080 119.893 119.800 0.022 0.000 2.481 57 Q HA -0.134 4.205 4.340 -0.001 0.000 0.272 57 Q C 0.423 176.449 176.000 0.043 0.000 1.157 57 Q CA 1.673 57.493 55.803 0.028 0.000 0.935 57 Q CB -2.657 26.094 28.738 0.023 0.000 1.338 57 Q HN 1.411 nan 8.270 nan 0.000 0.494 58 T N -1.040 113.542 114.554 0.047 0.000 2.952 58 T HA 0.851 5.201 4.350 -0.001 0.000 0.305 58 T C 0.418 175.159 174.700 0.068 0.000 1.064 58 T CA -0.024 62.118 62.100 0.071 0.000 1.008 58 T CB 1.742 70.645 68.868 0.057 0.000 1.078 58 T HN 1.587 nan 8.240 nan 0.000 0.459 59 A N 1.533 124.414 122.820 0.101 0.000 2.386 59 A HA 0.319 4.639 4.320 -0.001 0.000 0.246 59 A C 1.218 178.835 177.584 0.055 0.000 1.089 59 A CA -0.173 51.885 52.037 0.036 0.000 0.790 59 A CB 0.053 19.025 19.000 -0.046 0.000 1.042 59 A HN 0.935 nan 8.150 nan 0.000 0.497 60 D N 0.120 120.539 120.400 0.032 0.000 2.097 60 D HA 0.085 4.724 4.640 -0.001 0.000 0.197 60 D C 1.038 177.375 176.300 0.061 0.000 0.984 60 D CA 2.028 56.056 54.000 0.047 0.000 0.826 60 D CB 0.172 40.994 40.800 0.038 0.000 0.973 60 D HN 0.690 nan 8.370 nan 0.000 0.460 61 G N -0.657 108.178 108.800 0.058 0.000 2.753 61 G HA2 0.490 4.449 3.960 -0.001 0.000 0.303 61 G HA3 0.490 4.449 3.960 -0.001 0.000 0.303 61 G C -1.416 173.534 174.900 0.084 0.000 1.242 61 G CA -0.014 45.127 45.100 0.068 0.000 0.810 61 G HN 0.139 nan 8.290 nan 0.000 0.515 62 V N -3.340 116.615 119.914 0.068 0.000 3.049 62 V HA 0.948 5.068 4.120 -0.001 0.000 0.309 62 V C -0.370 175.748 176.094 0.040 0.000 1.148 62 V CA -0.606 61.735 62.300 0.068 0.000 0.990 62 V CB 1.288 33.150 31.823 0.064 0.000 1.039 62 V HN 2.036 nan 8.190 nan 0.000 0.430 63 A N 2.420 125.253 122.820 0.021 0.000 2.355 63 A HA 0.915 5.235 4.320 -0.001 0.000 0.317 63 A C -0.741 176.793 177.584 -0.083 0.000 1.094 63 A CA -0.739 51.305 52.037 0.012 0.000 0.764 63 A CB 1.810 20.838 19.000 0.047 0.000 1.230 63 A HN 1.471 nan 8.150 nan 0.000 0.448 64 V N 3.086 122.944 119.914 -0.094 0.000 2.435 64 V HA 0.387 4.507 4.120 -0.001 0.000 0.290 64 V C -0.201 175.672 176.094 -0.368 0.000 1.030 64 V CA -0.222 61.976 62.300 -0.170 0.000 0.881 64 V CB 1.458 33.241 31.823 -0.067 0.000 0.983 64 V HN 0.732 nan 8.190 nan 0.000 0.445 65 I N 6.794 127.071 120.570 -0.488 0.000 2.347 65 I HA 0.311 4.481 4.170 -0.001 0.000 0.283 65 I C -2.457 173.489 176.117 -0.286 0.000 1.058 65 I CA -1.743 59.159 61.300 -0.662 0.000 1.202 65 I CB 1.681 39.183 38.000 -0.830 0.000 1.386 65 I HN 0.444 nan 8.210 nan 0.000 0.475 66 P HA 0.162 nan 4.420 nan 0.000 0.288 66 P C -0.446 176.805 177.300 -0.082 0.000 1.363 66 P CA -0.249 62.797 63.100 -0.091 0.000 0.837 66 P CB 0.908 32.585 31.700 -0.038 0.000 0.981 67 V N 5.638 125.505 119.914 -0.079 0.000 2.334 67 V HA 0.138 4.257 4.120 -0.001 0.000 0.267 67 V C 0.451 176.494 176.094 -0.084 0.000 1.040 67 V CA -0.641 61.629 62.300 -0.050 0.000 0.866 67 V CB 0.853 32.667 31.823 -0.015 0.000 1.019 67 V HN 0.386 nan 8.190 nan 0.000 0.468 68 L N 6.411 127.569 121.223 -0.109 0.000 2.315 68 L HA 0.384 4.724 4.340 -0.001 0.000 0.283 68 L C 0.146 176.975 176.870 -0.068 0.000 1.089 68 L CA 0.597 55.339 54.840 -0.162 0.000 0.833 68 L CB 0.701 42.624 42.059 -0.226 0.000 1.170 68 L HN 0.680 nan 8.230 nan 0.000 0.442 69 Q N 5.990 125.757 119.800 -0.056 0.000 2.293 69 Q HA 0.639 4.978 4.340 -0.001 0.000 0.261 69 Q C -0.903 175.099 176.000 0.004 0.000 0.960 69 Q CA -0.583 55.215 55.803 -0.008 0.000 0.882 69 Q CB 2.096 30.830 28.738 -0.006 0.000 1.275 69 Q HN 0.570 nan 8.270 nan 0.000 0.445 70 R N 0.616 121.136 120.500 0.034 0.000 2.673 70 R HA 0.308 4.648 4.340 -0.001 0.000 0.281 70 R C 0.395 176.702 176.300 0.011 0.000 0.991 70 R CA -0.428 55.702 56.100 0.051 0.000 0.896 70 R CB 1.608 31.994 30.300 0.142 0.000 1.201 70 R HN 0.599 nan 8.270 nan 0.000 0.457 71 T N 1.429 115.972 114.554 -0.018 0.000 2.720 71 T HA -0.114 4.235 4.350 -0.001 0.000 0.268 71 T C 1.460 176.074 174.700 -0.142 0.000 1.037 71 T CA 1.355 63.417 62.100 -0.063 0.000 1.144 71 T CB 0.004 68.839 68.868 -0.054 0.000 0.864 71 T HN 0.431 nan 8.240 nan 0.000 0.444 72 L N 0.153 121.241 121.223 -0.225 0.000 2.611 72 L HA 0.242 4.582 4.340 -0.001 0.000 0.229 72 L C 0.422 176.853 176.870 -0.732 0.000 1.137 72 L CA 0.111 54.677 54.840 -0.457 0.000 0.901 72 L CB -0.152 41.590 42.059 -0.530 0.000 1.098 72 L HN 0.335 nan 8.230 nan 0.000 0.456 73 H N -2.352 116.645 119.070 -0.121 0.000 2.980 73 H HA 0.335 4.891 4.556 -0.000 0.000 0.367 73 H C -1.056 174.196 175.328 -0.127 0.000 1.206 73 H CA -0.809 55.163 56.048 -0.127 0.000 1.126 73 H CB 1.354 31.096 29.762 -0.034 0.000 1.838 73 H HN -0.196 nan 8.280 nan 0.000 0.552 74 Y N 0.864 121.244 120.300 0.133 0.000 2.330 74 Y HA 0.015 4.565 4.550 -0.001 0.000 0.341 74 Y C 1.226 177.163 175.900 0.062 0.000 1.278 74 Y CA -0.153 57.988 58.100 0.068 0.000 1.453 74 Y CB 0.713 39.202 38.460 0.049 0.000 1.342 74 Y HN 0.462 nan 8.280 nan 0.000 0.590 75 E N 0.456 120.798 120.200 0.237 0.000 2.415 75 E HA 0.095 4.445 4.350 -0.001 0.000 0.262 75 E C -1.027 175.630 176.600 0.096 0.000 1.038 75 E CA -0.149 56.325 56.400 0.123 0.000 0.921 75 E CB 0.479 30.236 29.700 0.094 0.000 0.950 75 E HN 0.388 nan 8.360 nan 0.000 0.438 76 C N 2.542 121.872 119.300 0.049 0.000 2.614 76 C HA 0.492 4.952 4.460 -0.001 0.000 0.320 76 C C -0.456 174.549 174.990 0.026 0.000 1.200 76 C CA -0.777 58.261 59.018 0.033 0.000 1.700 76 C CB 0.710 28.452 27.740 0.003 0.000 2.275 76 C HN 0.567 nan 8.230 nan 0.000 0.492 77 I N 3.023 123.622 120.570 0.049 0.000 2.339 77 I HA 0.297 4.466 4.170 -0.001 0.000 0.290 77 I C -0.076 176.072 176.117 0.053 0.000 0.994 77 I CA -0.342 60.996 61.300 0.065 0.000 1.191 77 I CB 1.254 39.331 38.000 0.130 0.000 1.343 77 I HN 0.302 nan 8.210 nan 0.000 0.458 78 V N 7.788 127.728 119.914 0.042 0.000 2.408 78 V HA 0.357 4.477 4.120 -0.001 0.000 0.267 78 V C 0.444 176.600 176.094 0.102 0.000 1.047 78 V CA -0.290 62.050 62.300 0.066 0.000 0.937 78 V CB 0.885 32.745 31.823 0.061 0.000 0.999 78 V HN 0.464 nan 8.190 nan 0.000 0.472 79 L N 5.426 126.693 121.223 0.073 0.000 2.286 79 L HA 0.859 5.199 4.340 -0.001 0.000 0.265 79 L C -0.345 176.545 176.870 0.034 0.000 1.012 79 L CA -1.089 53.779 54.840 0.047 0.000 0.818 79 L CB 2.224 44.269 42.059 -0.023 0.000 1.337 79 L HN 0.532 nan 8.230 nan 0.000 0.438 80 V N -1.411 118.511 119.914 0.014 0.000 2.823 80 V HA 0.611 4.730 4.120 -0.001 0.000 0.312 80 V C -0.885 175.206 176.094 -0.003 0.000 1.072 80 V CA -0.868 61.432 62.300 -0.000 0.000 0.937 80 V CB 1.777 33.599 31.823 -0.002 0.000 1.013 80 V HN 0.746 nan 8.190 nan 0.000 0.430 81 K N 2.420 122.819 120.400 -0.002 0.000 2.323 81 K HA 0.706 5.026 4.320 -0.001 0.000 0.259 81 K C -1.002 175.646 176.600 0.080 0.000 0.947 81 K CA -0.472 55.846 56.287 0.053 0.000 0.819 81 K CB 1.803 34.343 32.500 0.066 0.000 1.109 81 K HN 0.973 nan 8.250 nan 0.000 0.429 82 Q N 2.517 122.387 119.800 0.117 0.000 2.418 82 Q HA 0.272 4.611 4.340 -0.001 0.000 0.282 82 Q C -1.497 174.503 176.000 -0.000 0.000 1.044 82 Q CA -0.937 54.917 55.803 0.085 0.000 0.813 82 Q CB 2.001 30.740 28.738 0.001 0.000 1.428 82 Q HN 0.552 nan 8.270 nan 0.000 0.402 83 F N 2.154 121.894 119.950 -0.349 0.000 2.456 83 F HA 0.334 4.860 4.527 -0.001 0.000 0.358 83 F C -0.486 175.130 175.800 -0.306 0.000 1.095 83 F CA -0.143 57.447 58.000 -0.684 0.000 1.216 83 F CB 0.572 39.078 39.000 -0.822 0.000 1.125 83 F HN 0.250 nan 8.300 nan 0.000 0.549 84 R N 7.822 127.781 120.500 -0.902 0.000 2.320 84 R HA 0.250 4.590 4.340 -0.001 0.000 0.319 84 R C -2.084 173.708 176.300 -0.845 0.000 0.969 84 R CA -2.128 53.591 56.100 -0.634 0.000 0.857 84 R CB 1.033 31.120 30.300 -0.356 0.000 1.160 84 R HN 0.413 nan 8.270 nan 0.000 0.491 85 P HA -0.142 nan 4.420 nan 0.000 0.216 85 P C -1.268 175.868 177.300 -0.272 0.000 1.157 85 P CA 1.463 64.326 63.100 -0.394 0.000 0.880 85 P CB -0.295 31.321 31.700 -0.140 0.000 0.791 86 P HA -0.092 nan 4.420 nan 0.000 0.218 86 P C 1.434 178.645 177.300 -0.149 0.000 1.148 86 P CA 1.427 64.442 63.100 -0.142 0.000 0.822 86 P CB -0.431 31.200 31.700 -0.116 0.000 0.784 87 M N -2.790 116.679 119.600 -0.218 0.000 2.510 87 M HA 0.231 4.710 4.480 -0.001 0.000 0.256 87 M C 1.290 177.478 176.300 -0.186 0.000 1.132 87 M CA 1.007 56.197 55.300 -0.183 0.000 1.105 87 M CB -1.231 31.255 32.600 -0.190 0.000 1.375 87 M HN 0.104 nan 8.290 nan 0.000 0.477 88 G N 1.301 109.933 108.800 -0.281 0.000 2.198 88 G HA2 -0.151 3.809 3.960 -0.001 0.000 0.260 88 G HA3 -0.151 3.809 3.960 -0.001 0.000 0.260 88 G C 0.398 175.255 174.900 -0.072 0.000 1.025 88 G CA 0.348 45.358 45.100 -0.149 0.000 0.769 88 G HN 0.781 nan 8.290 nan 0.000 0.507 89 G N -2.191 106.415 108.800 -0.324 0.000 2.488 89 G HA2 0.589 4.549 3.960 -0.001 0.000 0.301 89 G HA3 0.589 4.549 3.960 -0.001 0.000 0.301 89 G C -0.999 173.809 174.900 -0.153 0.000 1.339 89 G CA -0.826 44.272 45.100 -0.003 0.000 0.803 89 G HN 0.415 nan 8.290 nan 0.000 0.482 90 Y N -0.772 119.600 120.300 0.121 0.000 2.304 90 Y HA 0.557 5.107 4.550 -0.001 0.000 0.327 90 Y C 0.884 176.792 175.900 0.014 0.000 1.209 90 Y CA -0.210 57.949 58.100 0.099 0.000 1.299 90 Y CB 1.328 39.882 38.460 0.156 0.000 1.249 90 Y HN 0.507 nan 8.280 nan 0.000 0.519 91 C N 3.706 123.073 119.300 0.112 0.000 2.802 91 C HA 0.601 5.060 4.460 -0.001 0.000 0.307 91 C C -0.280 174.733 174.990 0.037 0.000 1.222 91 C CA -1.264 57.777 59.018 0.039 0.000 1.580 91 C CB 1.174 28.893 27.740 -0.035 0.000 2.119 91 C HN 0.643 nan 8.230 nan 0.000 0.479 92 I N 2.630 123.203 120.570 0.006 0.000 2.330 92 I HA 0.428 4.598 4.170 -0.001 0.000 0.289 92 I C -0.128 175.941 176.117 -0.080 0.000 1.001 92 I CA 0.218 61.505 61.300 -0.022 0.000 1.193 92 I CB 0.865 38.853 38.000 -0.020 0.000 1.345 92 I HN 0.743 nan 8.210 nan 0.000 0.461 93 E N 4.659 124.807 120.200 -0.086 0.000 2.433 93 E HA 0.499 4.849 4.350 -0.001 0.000 0.273 93 E C -1.220 175.321 176.600 -0.098 0.000 0.950 93 E CA -0.857 55.465 56.400 -0.130 0.000 0.796 93 E CB 2.063 31.735 29.700 -0.046 0.000 1.330 93 E HN 0.233 nan 8.360 nan 0.000 0.455 94 F N 1.255 121.185 119.950 -0.033 0.000 2.459 94 F HA 0.227 4.753 4.527 -0.001 0.000 0.346 94 F C -1.766 174.013 175.800 -0.035 0.000 1.128 94 F CA -1.768 56.200 58.000 -0.053 0.000 1.268 94 F CB 0.458 39.410 39.000 -0.081 0.000 1.161 94 F HN 0.106 nan 8.300 nan 0.000 0.583 95 P HA 0.198 nan 4.420 nan 0.000 0.266 95 P C -1.174 176.175 177.300 0.081 0.000 1.195 95 P CA 0.197 63.352 63.100 0.092 0.000 0.768 95 P CB 0.811 32.554 31.700 0.073 0.000 0.838 96 A N 1.849 124.701 122.820 0.053 0.000 2.610 96 A HA 0.888 5.208 4.320 -0.001 0.000 0.291 96 A C -0.765 176.836 177.584 0.028 0.000 1.086 96 A CA -0.129 51.935 52.037 0.044 0.000 0.677 96 A CB 1.679 20.712 19.000 0.055 0.000 1.278 96 A HN 0.645 nan 8.150 nan 0.000 0.414 97 G N -0.648 108.169 108.800 0.029 0.000 2.547 97 G HA2 0.559 4.518 3.960 -0.001 0.000 0.291 97 G HA3 0.559 4.518 3.960 -0.001 0.000 0.291 97 G C -1.356 173.566 174.900 0.037 0.000 1.471 97 G CA -0.793 44.322 45.100 0.025 0.000 0.798 97 G HN 0.802 nan 8.290 nan 0.000 0.504 98 L N 0.717 121.965 121.223 0.042 0.000 2.417 98 L HA 0.390 4.729 4.340 -0.001 0.000 0.268 98 L C 0.469 177.375 176.870 0.060 0.000 1.158 98 L CA -0.502 54.374 54.840 0.060 0.000 0.819 98 L CB 0.964 43.073 42.059 0.083 0.000 1.112 98 L HN 0.332 nan 8.230 nan 0.000 0.458 99 I N 2.220 122.829 120.570 0.064 0.000 2.471 99 I HA 0.026 4.195 4.170 -0.001 0.000 0.286 99 I C 0.058 176.206 176.117 0.053 0.000 1.079 99 I CA -0.237 61.097 61.300 0.056 0.000 1.398 99 I CB 0.608 38.646 38.000 0.063 0.000 1.403 99 I HN 0.527 nan 8.210 nan 0.000 0.530 100 D N 5.410 125.836 120.400 0.044 0.000 2.354 100 D HA 0.092 4.731 4.640 -0.001 0.000 0.247 100 D C -0.225 176.095 176.300 0.033 0.000 1.138 100 D CA -0.247 53.779 54.000 0.043 0.000 0.958 100 D CB 0.594 41.417 40.800 0.038 0.000 1.144 100 D HN 0.347 nan 8.370 nan 0.000 0.458 101 D N 0.132 120.551 120.400 0.030 0.000 2.531 101 D HA 0.201 4.840 4.640 -0.001 0.000 0.239 101 D C 1.456 177.766 176.300 0.017 0.000 1.144 101 D CA 0.959 54.972 54.000 0.022 0.000 0.869 101 D CB 0.803 41.614 40.800 0.018 0.000 1.160 101 D HN 0.632 nan 8.370 nan 0.000 0.484 102 G N 2.962 111.770 108.800 0.014 0.000 2.245 102 G HA2 -0.334 3.625 3.960 -0.001 0.000 0.264 102 G HA3 -0.334 3.625 3.960 -0.001 0.000 0.264 102 G C 0.417 175.319 174.900 0.005 0.000 0.985 102 G CA 0.571 45.676 45.100 0.008 0.000 0.625 102 G HN 0.624 nan 8.290 nan 0.000 0.536 103 E N 1.860 122.064 120.200 0.008 0.000 2.289 103 E HA 0.479 4.828 4.350 -0.001 0.000 0.278 103 E C 1.142 177.737 176.600 -0.008 0.000 1.032 103 E CA 0.149 56.551 56.400 0.002 0.000 0.854 103 E CB 0.415 30.121 29.700 0.010 0.000 1.046 103 E HN 0.410 nan 8.360 nan 0.000 0.409 104 T N 1.890 116.430 114.554 -0.023 0.000 2.868 104 T HA 0.173 4.523 4.350 -0.001 0.000 0.292 104 T C -1.876 172.782 174.700 -0.069 0.000 1.028 104 T CA -1.440 60.629 62.100 -0.051 0.000 1.059 104 T CB 1.126 69.959 68.868 -0.058 0.000 0.991 104 T HN 0.303 nan 8.240 nan 0.000 0.531 105 P HA -0.073 nan 4.420 nan 0.000 0.215 105 P C 1.370 178.611 177.300 -0.098 0.000 1.157 105 P CA 1.080 64.084 63.100 -0.160 0.000 0.868 105 P CB 0.046 31.446 31.700 -0.500 0.000 0.788 106 E N -0.363 119.772 120.200 -0.108 0.000 2.058 106 E HA -0.181 4.169 4.350 -0.001 0.000 0.194 106 E C 2.150 178.726 176.600 -0.040 0.000 0.997 106 E CA 1.728 58.088 56.400 -0.067 0.000 0.801 106 E CB -1.089 28.574 29.700 -0.062 0.000 0.746 106 E HN 0.137 nan 8.360 nan 0.000 0.450 107 A N 0.893 123.692 122.820 -0.035 0.000 1.902 107 A HA -0.094 4.225 4.320 -0.001 0.000 0.217 107 A C 2.372 179.951 177.584 -0.009 0.000 1.181 107 A CA 1.829 53.856 52.037 -0.018 0.000 0.623 107 A CB -0.881 18.110 19.000 -0.015 0.000 0.818 107 A HN 0.294 nan 8.150 nan 0.000 0.443 108 A N -0.087 122.727 122.820 -0.009 0.000 1.902 108 A HA 0.129 4.448 4.320 -0.001 0.000 0.217 108 A C 2.506 180.093 177.584 0.006 0.000 1.181 108 A CA 2.183 54.223 52.037 0.005 0.000 0.623 108 A CB -1.016 17.993 19.000 0.014 0.000 0.818 108 A HN 1.054 nan 8.150 nan 0.000 0.443 109 A N -0.429 122.389 122.820 -0.003 0.000 1.877 109 A HA -0.023 4.297 4.320 -0.001 0.000 0.216 109 A C 1.999 179.583 177.584 -0.001 0.000 1.186 109 A CA 1.639 53.673 52.037 -0.005 0.000 0.620 109 A CB -0.471 18.517 19.000 -0.021 0.000 0.822 109 A HN 0.385 nan 8.150 nan 0.000 0.443 110 L N -0.431 120.790 121.223 -0.003 0.000 2.093 110 L HA -0.082 4.257 4.340 -0.001 0.000 0.208 110 L C 2.542 179.421 176.870 0.015 0.000 1.085 110 L CA 2.036 56.879 54.840 0.006 0.000 0.755 110 L CB -1.404 40.657 42.059 0.003 0.000 0.904 110 L HN 0.570 nan 8.230 nan 0.000 0.435 111 R N 0.062 120.569 120.500 0.012 0.000 2.066 111 R HA -0.126 4.213 4.340 -0.001 0.000 0.232 111 R C 2.072 178.383 176.300 0.019 0.000 1.131 111 R CA 1.062 57.171 56.100 0.015 0.000 0.955 111 R CB 0.133 30.441 30.300 0.014 0.000 0.851 111 R HN 0.257 nan 8.270 nan 0.000 0.432 112 E N 0.847 121.058 120.200 0.019 0.000 2.110 112 E HA -0.198 4.151 4.350 -0.001 0.000 0.193 112 E C 1.991 178.606 176.600 0.025 0.000 0.988 112 E CA 0.838 57.250 56.400 0.021 0.000 0.804 112 E CB -0.240 29.473 29.700 0.021 0.000 0.745 112 E HN 0.263 nan 8.360 nan 0.000 0.458 113 L N 1.642 122.883 121.223 0.030 0.000 2.017 113 L HA -0.166 4.174 4.340 -0.001 0.000 0.208 113 L C 2.329 179.233 176.870 0.056 0.000 1.073 113 L CA 2.029 56.898 54.840 0.048 0.000 0.745 113 L CB -0.435 41.654 42.059 0.049 0.000 0.894 113 L HN 0.074 nan 8.230 nan 0.000 0.432 114 E N -0.615 119.612 120.200 0.044 0.000 2.047 114 E HA -0.245 4.105 4.350 -0.001 0.000 0.191 114 E C 1.982 178.589 176.600 0.010 0.000 0.987 114 E CA 1.432 57.851 56.400 0.033 0.000 0.799 114 E CB -0.147 29.569 29.700 0.027 0.000 0.752 114 E HN 0.655 nan 8.360 nan 0.000 0.449 115 E N 0.203 120.411 120.200 0.012 0.000 2.077 115 E HA -0.200 4.149 4.350 -0.001 0.000 0.193 115 E C 1.994 178.592 176.600 -0.003 0.000 0.989 115 E CA 1.397 57.800 56.400 0.006 0.000 0.800 115 E CB 0.000 29.707 29.700 0.012 0.000 0.746 115 E HN 0.413 nan 8.360 nan 0.000 0.452 116 E N -0.541 119.660 120.200 0.001 0.000 2.318 116 E HA -0.052 4.297 4.350 -0.001 0.000 0.193 116 E C 1.864 178.450 176.600 -0.023 0.000 0.998 116 E CA 1.381 57.775 56.400 -0.010 0.000 0.859 116 E CB 0.351 30.052 29.700 0.002 0.000 0.812 116 E HN 0.280 nan 8.360 nan 0.000 0.492 117 T N -4.170 110.377 114.554 -0.011 0.000 2.954 117 T HA 0.324 4.674 4.350 -0.001 0.000 0.252 117 T C 1.583 176.170 174.700 -0.188 0.000 0.983 117 T CA 0.567 62.641 62.100 -0.044 0.000 0.941 117 T CB 0.997 69.936 68.868 0.118 0.000 1.141 117 T HN 0.215 nan 8.240 nan 0.000 0.500 118 G N 0.642 109.369 108.800 -0.121 0.000 2.195 118 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.246 118 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.246 118 G C -0.195 174.613 174.900 -0.153 0.000 0.984 118 G CA 0.036 45.038 45.100 -0.163 0.000 0.633 118 G HN 0.591 nan 8.290 nan 0.000 0.525 119 Y N 1.222 121.522 120.300 -0.000 0.000 2.309 119 Y HA 0.545 5.094 4.550 -0.001 0.000 0.327 119 Y C 1.065 176.965 175.900 -0.000 0.000 1.172 119 Y CA -0.252 57.848 58.100 0.001 0.000 1.280 119 Y CB 0.874 39.334 38.460 0.000 0.000 1.234 119 Y HN 0.007 nan 8.280 nan 0.000 0.512 120 K N 2.396 122.914 120.400 0.196 0.000 2.263 120 K HA 0.540 4.859 4.320 -0.001 0.000 0.272 120 K C 0.196 176.843 176.600 0.077 0.000 1.033 120 K CA -0.414 55.933 56.287 0.101 0.000 0.884 120 K CB 1.160 33.702 32.500 0.071 0.000 1.107 120 K HN 0.893 nan 8.250 nan 0.000 0.460 121 G N 1.735 110.563 108.800 0.048 0.000 2.887 121 G HA2 0.398 4.358 3.960 -0.001 0.000 0.277 121 G HA3 0.398 4.358 3.960 -0.001 0.000 0.277 121 G C -1.069 173.833 174.900 0.004 0.000 1.346 121 G CA -0.483 44.626 45.100 0.015 0.000 1.058 121 G HN 0.497 nan 8.290 nan 0.000 0.535 122 D N 0.045 120.440 120.400 -0.009 0.000 2.780 122 D HA 0.254 4.894 4.640 -0.001 0.000 0.242 122 D C -0.147 176.142 176.300 -0.018 0.000 1.135 122 D CA -0.358 53.635 54.000 -0.010 0.000 0.859 122 D CB 2.514 43.308 40.800 -0.009 0.000 1.530 122 D HN 0.020 nan 8.370 nan 0.000 0.493 123 I N 1.569 122.128 120.570 -0.019 0.000 2.710 123 I HA 0.022 4.191 4.170 -0.001 0.000 0.286 123 I C 1.239 177.342 176.117 -0.023 0.000 1.181 123 I CA 0.433 61.718 61.300 -0.025 0.000 1.430 123 I CB 0.906 38.891 38.000 -0.026 0.000 1.367 123 I HN 0.556 nan 8.210 nan 0.000 0.577 124 A N 6.285 129.089 122.820 -0.027 0.000 1.988 124 A HA 0.224 4.543 4.320 -0.001 0.000 0.201 124 A C 0.379 177.952 177.584 -0.019 0.000 1.410 124 A CA 0.245 52.270 52.037 -0.021 0.000 0.832 124 A CB 0.399 19.386 19.000 -0.021 0.000 0.981 124 A HN 0.794 nan 8.150 nan 0.000 0.492 125 E N -2.353 117.832 120.200 -0.024 0.000 2.416 125 E HA 0.504 4.853 4.350 -0.001 0.000 0.280 125 E C -1.677 174.910 176.600 -0.023 0.000 1.055 125 E CA -0.898 55.491 56.400 -0.018 0.000 0.825 125 E CB 1.071 30.765 29.700 -0.009 0.000 1.312 125 E HN 0.236 nan 8.360 nan 0.000 0.452 126 C N 1.953 121.245 119.300 -0.013 0.000 2.481 126 C HA 0.653 5.112 4.460 -0.001 0.000 0.324 126 C C -0.004 175.008 174.990 0.036 0.000 1.170 126 C CA 0.080 59.096 59.018 -0.004 0.000 1.361 126 C CB 0.710 28.426 27.740 -0.040 0.000 1.977 126 C HN 0.786 nan 8.230 nan 0.000 0.459 127 S N 7.119 122.861 115.700 0.070 0.000 2.624 127 S HA 0.716 5.186 4.470 -0.001 0.000 0.263 127 S C -2.348 172.362 174.600 0.183 0.000 1.287 127 S CA -0.577 57.674 58.200 0.086 0.000 0.990 127 S CB 0.954 64.184 63.200 0.051 0.000 0.950 127 S HN 0.777 nan 8.310 nan 0.000 0.561 128 P HA 0.327 nan 4.420 nan 0.000 0.279 128 P C -0.722 176.546 177.300 -0.053 0.000 1.282 128 P CA -0.583 62.587 63.100 0.118 0.000 0.788 128 P CB 0.257 31.987 31.700 0.050 0.000 1.139 129 A N 0.335 123.018 122.820 -0.227 0.000 2.524 129 A HA 0.404 4.724 4.320 -0.001 0.000 0.250 129 A C 0.476 177.948 177.584 -0.187 0.000 1.078 129 A CA -0.124 51.660 52.037 -0.422 0.000 0.761 129 A CB -0.840 17.959 19.000 -0.335 0.000 1.012 129 A HN 0.379 nan 8.150 nan 0.000 0.500 130 V N 0.731 120.548 119.914 -0.162 0.000 2.715 130 V HA 0.670 4.790 4.120 -0.001 0.000 0.310 130 V C 0.281 176.335 176.094 -0.066 0.000 1.054 130 V CA -1.072 61.180 62.300 -0.079 0.000 0.928 130 V CB 0.567 32.365 31.823 -0.042 0.000 1.007 130 V HN 1.272 nan 8.190 nan 0.000 0.437 131 C N 4.308 123.583 119.300 -0.042 0.000 2.463 131 C HA 0.573 5.032 4.460 -0.001 0.000 0.380 131 C C 1.505 176.488 174.990 -0.012 0.000 1.264 131 C CA -0.725 58.274 59.018 -0.032 0.000 2.161 131 C CB 0.544 28.263 27.740 -0.034 0.000 2.515 131 C HN 0.938 nan 8.230 nan 0.000 0.565 132 M N 1.280 120.877 119.600 -0.006 0.000 2.248 132 M HA 0.103 4.582 4.480 -0.001 0.000 0.265 132 M C 0.415 176.723 176.300 0.013 0.000 1.079 132 M CA 1.539 56.844 55.300 0.008 0.000 1.150 132 M CB -0.776 31.830 32.600 0.010 0.000 1.366 132 M HN 0.942 nan 8.290 nan 0.000 0.433 133 D N -0.267 120.139 120.400 0.011 0.000 2.826 133 D HA 0.168 4.807 4.640 -0.001 0.000 0.239 133 D C -2.082 174.230 176.300 0.019 0.000 1.329 133 D CA -1.047 52.965 54.000 0.020 0.000 0.854 133 D CB 0.876 41.692 40.800 0.027 0.000 1.494 133 D HN -0.034 nan 8.370 nan 0.000 0.540 134 P HA -0.067 nan 4.420 nan 0.000 0.218 134 P C 1.282 178.562 177.300 -0.033 0.000 1.146 134 P CA 0.836 63.916 63.100 -0.033 0.000 0.813 134 P CB 0.281 31.948 31.700 -0.055 0.000 0.778 135 G N -1.009 107.813 108.800 0.037 0.000 2.813 135 G HA2 0.009 3.969 3.960 -0.001 0.000 0.209 135 G HA3 0.009 3.969 3.960 -0.001 0.000 0.209 135 G C 1.339 176.429 174.900 0.317 0.000 1.150 135 G CA 0.039 45.228 45.100 0.149 0.000 0.785 135 G HN 0.283 nan 8.290 nan 0.000 0.535 136 L N -0.632 120.703 121.223 0.187 0.000 2.678 136 L HA 0.299 4.639 4.340 -0.001 0.000 0.211 136 L C 0.903 177.854 176.870 0.136 0.000 1.043 136 L CA 0.695 55.648 54.840 0.188 0.000 0.881 136 L CB 0.583 42.705 42.059 0.106 0.000 1.361 136 L HN 0.319 nan 8.230 nan 0.000 0.484 137 S N -1.298 114.448 115.700 0.077 0.000 2.704 137 S HA 0.274 4.743 4.470 -0.001 0.000 0.296 137 S C 0.044 174.656 174.600 0.020 0.000 1.138 137 S CA -0.365 57.865 58.200 0.052 0.000 0.875 137 S CB 1.396 64.621 63.200 0.042 0.000 1.151 137 S HN 0.320 nan 8.310 nan 0.000 0.500 138 N N -0.606 118.103 118.700 0.015 0.000 2.235 138 N HA 0.111 4.851 4.740 -0.001 0.000 0.209 138 N C -0.266 175.242 175.510 -0.003 0.000 1.122 138 N CA -0.250 52.798 53.050 -0.004 0.000 0.845 138 N CB -0.976 37.509 38.487 -0.002 0.000 1.004 138 N HN 0.493 nan 8.380 nan 0.000 0.499 139 C N 2.040 121.344 119.300 0.006 0.000 2.633 139 C HA 0.385 4.845 4.460 -0.001 0.000 0.415 139 C C 1.080 176.063 174.990 -0.012 0.000 1.393 139 C CA -0.221 58.800 59.018 0.005 0.000 1.700 139 C CB -1.109 26.640 27.740 0.015 0.000 2.541 139 C HN 0.570 nan 8.230 nan 0.000 0.603 140 T N 2.011 116.552 114.554 -0.022 0.000 2.906 140 T HA 0.847 5.197 4.350 -0.001 0.000 0.295 140 T C -0.717 173.944 174.700 -0.065 0.000 1.075 140 T CA -0.678 61.388 62.100 -0.056 0.000 1.005 140 T CB 1.527 70.343 68.868 -0.085 0.000 1.136 140 T HN 0.812 nan 8.240 nan 0.000 0.498 141 I N -2.012 118.495 120.570 -0.105 0.000 3.195 141 I HA 0.611 4.781 4.170 -0.001 0.000 0.313 141 I C -1.305 174.695 176.117 -0.196 0.000 1.237 141 I CA -1.379 59.869 61.300 -0.086 0.000 0.963 141 I CB 2.362 40.356 38.000 -0.011 0.000 1.278 141 I HN 0.632 nan 8.210 nan 0.000 0.460 142 H N 3.031 122.098 119.070 -0.005 0.000 2.459 142 H HA 0.564 5.119 4.556 -0.001 0.000 0.332 142 H C -0.878 174.431 175.328 -0.032 0.000 1.094 142 H CA -0.434 55.605 56.048 -0.015 0.000 1.224 142 H CB 2.566 32.319 29.762 -0.015 0.000 1.449 142 H HN 0.443 nan 8.280 nan 0.000 0.484 143 I N 3.996 124.598 120.570 0.054 0.000 2.304 143 I HA 0.087 4.256 4.170 -0.001 0.000 0.291 143 I C -0.097 175.998 176.117 -0.037 0.000 1.018 143 I CA -0.553 60.727 61.300 -0.032 0.000 1.260 143 I CB 0.963 38.926 38.000 -0.061 0.000 1.390 143 I HN 0.107 nan 8.210 nan 0.000 0.475 144 V N 5.402 125.272 119.914 -0.073 0.000 2.384 144 V HA 0.265 4.385 4.120 -0.001 0.000 0.287 144 V C 0.301 176.321 176.094 -0.123 0.000 1.020 144 V CA -0.546 61.711 62.300 -0.071 0.000 0.850 144 V CB 1.525 33.319 31.823 -0.049 0.000 0.987 144 V HN 0.669 nan 8.190 nan 0.000 0.436 145 T N 4.980 119.472 114.554 -0.102 0.000 2.780 145 T HA 0.537 4.887 4.350 -0.001 0.000 0.294 145 T C -0.199 174.453 174.700 -0.081 0.000 0.949 145 T CA -0.151 61.881 62.100 -0.113 0.000 1.074 145 T CB 1.166 69.991 68.868 -0.071 0.000 0.910 145 T HN 0.392 nan 8.240 nan 0.000 0.501 146 V N 3.886 123.747 119.914 -0.088 0.000 2.638 146 V HA 0.554 4.674 4.120 -0.001 0.000 0.306 146 V C 0.383 176.441 176.094 -0.060 0.000 1.052 146 V CA -1.064 61.199 62.300 -0.062 0.000 0.885 146 V CB 2.291 34.081 31.823 -0.054 0.000 0.999 146 V HN 1.066 nan 8.190 nan 0.000 0.424 147 T N 2.702 117.228 114.554 -0.045 0.000 2.907 147 T HA 0.831 5.181 4.350 -0.001 0.000 0.284 147 T C -0.615 174.051 174.700 -0.057 0.000 1.004 147 T CA -0.513 61.559 62.100 -0.047 0.000 1.063 147 T CB 1.370 70.220 68.868 -0.030 0.000 0.992 147 T HN 0.384 nan 8.240 nan 0.000 0.483 148 I N 2.479 122.996 120.570 -0.088 0.000 2.447 148 I HA 0.334 4.503 4.170 -0.001 0.000 0.287 148 I C 0.153 176.214 176.117 -0.092 0.000 1.023 148 I CA -0.835 60.397 61.300 -0.113 0.000 1.083 148 I CB 1.813 39.651 38.000 -0.271 0.000 1.245 148 I HN 0.758 nan 8.210 nan 0.000 0.434 149 N N 4.338 123.013 118.700 -0.042 0.000 2.448 149 N HA 0.137 4.876 4.740 -0.001 0.000 0.250 149 N C 1.270 176.774 175.510 -0.010 0.000 1.136 149 N CA -0.092 52.947 53.050 -0.019 0.000 0.953 149 N CB 0.809 39.296 38.487 0.000 0.000 1.251 149 N HN 0.911 nan 8.380 nan 0.000 0.502 150 G N 2.165 110.949 108.800 -0.028 0.000 2.625 150 G HA2 -0.173 3.786 3.960 -0.001 0.000 0.214 150 G HA3 -0.173 3.786 3.960 -0.001 0.000 0.214 150 G C 0.777 175.705 174.900 0.047 0.000 1.132 150 G CA 0.386 45.487 45.100 0.002 0.000 0.782 150 G HN 0.595 nan 8.290 nan 0.000 0.538 151 D N -0.011 120.410 120.400 0.036 0.000 2.366 151 D HA 0.018 4.658 4.640 -0.001 0.000 0.205 151 D C 0.523 176.845 176.300 0.037 0.000 1.022 151 D CA -0.095 53.928 54.000 0.039 0.000 0.868 151 D CB 0.216 41.031 40.800 0.025 0.000 0.953 151 D HN 0.207 nan 8.370 nan 0.000 0.514 152 D N 0.799 121.221 120.400 0.036 0.000 2.458 152 D HA 0.041 4.681 4.640 -0.001 0.000 0.243 152 D C 1.233 177.560 176.300 0.044 0.000 1.146 152 D CA -0.037 53.984 54.000 0.035 0.000 0.877 152 D CB 1.521 42.342 40.800 0.035 0.000 1.176 152 D HN -0.028 nan 8.370 nan 0.000 0.461 153 A N 4.698 127.538 122.820 0.034 0.000 1.986 153 A HA -0.235 4.085 4.320 -0.001 0.000 0.220 153 A C 1.911 179.517 177.584 0.036 0.000 1.171 153 A CA 1.606 53.662 52.037 0.032 0.000 0.640 153 A CB -0.380 18.633 19.000 0.023 0.000 0.811 153 A HN 0.804 nan 8.150 nan 0.000 0.451 154 E N -0.135 120.088 120.200 0.039 0.000 2.110 154 E HA -0.141 4.209 4.350 -0.001 0.000 0.193 154 E C 0.610 177.245 176.600 0.058 0.000 0.988 154 E CA 1.035 57.459 56.400 0.041 0.000 0.804 154 E CB -0.136 29.588 29.700 0.040 0.000 0.745 154 E HN 0.534 nan 8.360 nan 0.000 0.458 155 N N -0.129 118.626 118.700 0.092 0.000 2.295 155 N HA 0.126 4.866 4.740 -0.001 0.000 0.221 155 N C 0.614 176.212 175.510 0.146 0.000 1.129 155 N CA 0.187 53.335 53.050 0.163 0.000 0.836 155 N CB 0.881 39.522 38.487 0.257 0.000 1.040 155 N HN 0.087 nan 8.380 nan 0.000 0.494 156 A N 0.532 123.399 122.820 0.078 0.000 1.874 156 A HA 0.066 4.386 4.320 -0.001 0.000 0.214 156 A C 1.414 179.020 177.584 0.035 0.000 1.189 156 A CA 1.007 53.081 52.037 0.062 0.000 0.615 156 A CB 0.087 19.111 19.000 0.041 0.000 0.830 156 A HN 0.084 nan 8.150 nan 0.000 0.443 157 R N 0.677 121.180 120.500 0.005 0.000 2.860 157 R HA 0.298 4.637 4.340 -0.001 0.000 0.282 157 R C -2.768 173.488 176.300 -0.074 0.000 1.408 157 R CA -1.804 54.280 56.100 -0.026 0.000 1.636 157 R CB 0.754 31.045 30.300 -0.015 0.000 1.187 157 R HN 0.374 nan 8.270 nan 0.000 0.611 158 P HA 0.211 nan 4.420 nan 0.000 0.279 158 P C -1.143 176.022 177.300 -0.225 0.000 1.239 158 P CA -0.353 62.577 63.100 -0.282 0.000 0.789 158 P CB 1.421 32.687 31.700 -0.724 0.000 0.933 159 K N 3.219 123.517 120.400 -0.169 0.000 2.565 159 K HA 0.418 4.738 4.320 -0.001 0.000 0.249 159 K C -2.664 173.882 176.600 -0.089 0.000 0.958 159 K CA -1.819 54.402 56.287 -0.109 0.000 0.806 159 K CB 2.066 34.532 32.500 -0.057 0.000 1.194 159 K HN 0.275 nan 8.250 nan 0.000 0.434 160 P HA 0.028 nan 4.420 nan 0.000 0.270 160 P C -0.864 176.424 177.300 -0.018 0.000 1.227 160 P CA -0.221 62.847 63.100 -0.054 0.000 0.788 160 P CB 0.495 32.159 31.700 -0.060 0.000 0.926 161 K N 0.990 121.387 120.400 -0.006 0.000 3.146 161 K HA 0.251 4.571 4.320 -0.001 0.000 0.168 161 K C -2.269 174.343 176.600 0.020 0.000 1.075 161 K CA -1.211 55.082 56.287 0.010 0.000 0.843 161 K CB 0.715 33.219 32.500 0.006 0.000 1.002 161 K HN 0.455 nan 8.250 nan 0.000 0.597 162 P HA 0.053 nan 4.420 nan 0.000 0.272 162 P C 0.326 177.653 177.300 0.044 0.000 1.240 162 P CA -0.099 63.025 63.100 0.039 0.000 0.791 162 P CB 0.912 32.650 31.700 0.063 0.000 0.978 163 G N 0.361 109.185 108.800 0.039 0.000 2.510 163 G HA2 0.091 4.051 3.960 -0.001 0.000 0.280 163 G HA3 0.091 4.051 3.960 -0.001 0.000 0.280 163 G C 0.845 175.770 174.900 0.042 0.000 1.386 163 G CA -0.091 45.031 45.100 0.037 0.000 1.047 163 G HN 0.588 nan 8.290 nan 0.000 0.527 164 D N -0.205 120.217 120.400 0.036 0.000 2.108 164 D HA -0.107 4.533 4.640 -0.001 0.000 0.190 164 D C 1.733 178.053 176.300 0.033 0.000 0.995 164 D CA 1.465 55.484 54.000 0.032 0.000 0.834 164 D CB -0.993 39.825 40.800 0.030 0.000 0.967 164 D HN 0.496 nan 8.370 nan 0.000 0.446 165 G N 0.348 109.164 108.800 0.028 0.000 3.741 165 G HA2 0.319 4.279 3.960 -0.001 0.000 0.263 165 G HA3 0.319 4.279 3.960 -0.001 0.000 0.263 165 G C -0.504 174.419 174.900 0.038 0.000 1.175 165 G CA -0.458 44.657 45.100 0.026 0.000 1.642 165 G HN 0.260 nan 8.290 nan 0.000 0.644 166 E N -0.086 120.157 120.200 0.071 0.000 2.291 166 E HA 0.377 4.726 4.350 -0.001 0.000 0.276 166 E C -2.022 174.694 176.600 0.193 0.000 0.896 166 E CA -0.788 55.668 56.400 0.095 0.000 0.774 166 E CB 2.449 32.178 29.700 0.048 0.000 1.227 166 E HN 0.103 nan 8.360 nan 0.000 0.413 167 F N 3.450 123.415 119.950 0.025 0.000 2.828 167 F HA 0.373 4.900 4.527 -0.001 0.000 0.355 167 F C -1.745 174.089 175.800 0.058 0.000 1.200 167 F CA -0.672 57.351 58.000 0.038 0.000 1.062 167 F CB 0.875 39.902 39.000 0.044 0.000 1.351 167 F HN 0.208 nan 8.300 nan 0.000 0.504 168 V N 4.152 123.815 119.914 -0.417 0.000 2.547 168 V HA 0.777 4.896 4.120 -0.001 0.000 0.299 168 V C -0.015 175.757 176.094 -0.537 0.000 1.040 168 V CA -0.328 61.754 62.300 -0.364 0.000 0.913 168 V CB 1.247 32.975 31.823 -0.158 0.000 0.992 168 V HN 0.773 nan 8.190 nan 0.000 0.449 169 E N 2.869 122.854 120.200 -0.358 0.000 2.179 169 E HA 0.667 5.016 4.350 -0.001 0.000 0.275 169 E C -0.869 175.657 176.600 -0.123 0.000 0.945 169 E CA -0.558 55.683 56.400 -0.265 0.000 0.792 169 E CB 1.880 31.479 29.700 -0.169 0.000 1.125 169 E HN 0.546 nan 8.360 nan 0.000 0.397 170 V N 3.015 122.876 119.914 -0.089 0.000 2.439 170 V HA 0.521 4.640 4.120 -0.001 0.000 0.282 170 V C 0.004 176.098 176.094 -0.001 0.000 1.039 170 V CA -0.360 61.924 62.300 -0.027 0.000 0.913 170 V CB 0.866 32.680 31.823 -0.015 0.000 0.983 170 V HN 0.798 nan 8.190 nan 0.000 0.460 171 I N 3.745 124.326 120.570 0.018 0.000 2.468 171 I HA 0.324 4.493 4.170 -0.001 0.000 0.284 171 I C -0.242 175.896 176.117 0.034 0.000 1.038 171 I CA -0.050 61.261 61.300 0.018 0.000 1.083 171 I CB 1.926 39.929 38.000 0.004 0.000 1.223 171 I HN 0.509 nan 8.210 nan 0.000 0.443 172 S N 7.294 123.020 115.700 0.042 0.000 2.442 172 S HA 0.684 5.153 4.470 -0.001 0.000 0.297 172 S C -0.310 174.304 174.600 0.022 0.000 1.131 172 S CA -0.533 57.692 58.200 0.042 0.000 1.092 172 S CB 1.145 64.378 63.200 0.055 0.000 0.998 172 S HN 0.350 nan 8.310 nan 0.000 0.478 173 L N 3.601 124.837 121.223 0.022 0.000 2.354 173 L HA 0.525 4.865 4.340 -0.001 0.000 0.269 173 L C -2.631 174.255 176.870 0.027 0.000 1.005 173 L CA -2.857 51.994 54.840 0.017 0.000 0.819 173 L CB 1.730 43.795 42.059 0.010 0.000 1.311 173 L HN 0.308 nan 8.230 nan 0.000 0.423 174 P HA 0.014 nan 4.420 nan 0.000 0.267 174 P C 0.078 177.397 177.300 0.032 0.000 1.209 174 P CA -0.018 63.105 63.100 0.039 0.000 0.763 174 P CB 0.721 32.444 31.700 0.039 0.000 0.816 175 K N 4.460 124.888 120.400 0.047 0.000 2.097 175 K HA -0.204 4.116 4.320 -0.001 0.000 0.206 175 K C 1.294 177.885 176.600 -0.015 0.000 1.049 175 K CA 1.806 58.121 56.287 0.046 0.000 0.933 175 K CB -0.213 32.328 32.500 0.068 0.000 0.717 175 K HN 0.419 nan 8.250 nan 0.000 0.442 176 N N 0.052 118.717 118.700 -0.057 0.000 2.571 176 N HA -0.135 4.604 4.740 -0.001 0.000 0.189 176 N C -0.108 175.348 175.510 -0.090 0.000 1.154 176 N CA 1.209 54.187 53.050 -0.120 0.000 0.907 176 N CB 0.234 38.571 38.487 -0.250 0.000 0.977 176 N HN 0.211 nan 8.380 nan 0.000 0.449 177 D N -1.368 118.999 120.400 -0.054 0.000 2.822 177 D HA 0.110 4.749 4.640 -0.001 0.000 0.327 177 D C 0.796 177.071 176.300 -0.041 0.000 1.577 177 D CA -0.370 53.602 54.000 -0.046 0.000 0.785 177 D CB -0.134 40.649 40.800 -0.029 0.000 1.199 177 D HN 0.011 nan 8.370 nan 0.000 0.443 178 L N 0.415 121.611 121.223 -0.046 0.000 1.994 178 L HA 0.006 4.346 4.340 -0.001 0.000 0.208 178 L C 1.878 178.692 176.870 -0.093 0.000 1.071 178 L CA 1.628 56.441 54.840 -0.045 0.000 0.745 178 L CB -0.704 41.347 42.059 -0.013 0.000 0.892 178 L HN 0.347 nan 8.230 nan 0.000 0.431 179 L N -0.648 120.484 121.223 -0.152 0.000 1.990 179 L HA -0.285 4.055 4.340 -0.001 0.000 0.213 179 L C 2.512 179.317 176.870 -0.109 0.000 1.072 179 L CA 1.852 56.554 54.840 -0.230 0.000 0.755 179 L CB -0.723 41.180 42.059 -0.260 0.000 0.889 179 L HN 0.372 nan 8.230 nan 0.000 0.432 180 Q N -0.643 119.118 119.800 -0.065 0.000 2.096 180 Q HA -0.158 4.181 4.340 -0.001 0.000 0.204 180 Q C 2.298 178.292 176.000 -0.010 0.000 0.982 180 Q CA 1.553 57.342 55.803 -0.024 0.000 0.850 180 Q CB -0.385 28.341 28.738 -0.020 0.000 0.901 180 Q HN 0.335 nan 8.270 nan 0.000 0.422 181 R N 0.007 120.497 120.500 -0.018 0.000 2.115 181 R HA 0.004 4.344 4.340 -0.001 0.000 0.230 181 R C 2.241 178.541 176.300 0.001 0.000 1.111 181 R CA 0.836 56.931 56.100 -0.007 0.000 0.976 181 R CB -0.614 29.681 30.300 -0.009 0.000 0.870 181 R HN 0.339 nan 8.270 nan 0.000 0.445 182 L N 0.636 121.858 121.223 -0.002 0.000 2.056 182 L HA -0.163 4.176 4.340 -0.001 0.000 0.207 182 L C 1.835 178.752 176.870 0.079 0.000 1.078 182 L CA 1.164 56.024 54.840 0.034 0.000 0.749 182 L CB -0.435 41.643 42.059 0.031 0.000 0.901 182 L HN 0.061 nan 8.230 nan 0.000 0.433 183 D N 0.290 120.742 120.400 0.087 0.000 2.144 183 D HA -0.167 4.473 4.640 -0.001 0.000 0.199 183 D C 2.200 178.526 176.300 0.044 0.000 0.984 183 D CA 1.497 55.553 54.000 0.094 0.000 0.834 183 D CB 0.052 40.904 40.800 0.087 0.000 0.955 183 D HN 0.320 nan 8.370 nan 0.000 0.465 184 A N 0.726 123.561 122.820 0.025 0.000 1.902 184 A HA -0.117 4.202 4.320 -0.001 0.000 0.217 184 A C 2.419 180.003 177.584 0.000 0.000 1.181 184 A CA 0.832 52.874 52.037 0.008 0.000 0.623 184 A CB -0.775 18.227 19.000 0.003 0.000 0.818 184 A HN 0.193 nan 8.150 nan 0.000 0.443 185 L N -0.557 120.669 121.223 0.006 0.000 2.046 185 L HA -0.174 4.166 4.340 -0.001 0.000 0.208 185 L C 2.542 179.409 176.870 -0.005 0.000 1.077 185 L CA 1.098 55.937 54.840 -0.002 0.000 0.747 185 L CB -0.473 41.590 42.059 0.006 0.000 0.896 185 L HN 0.258 nan 8.230 nan 0.000 0.432 186 V N -0.176 119.743 119.914 0.009 0.000 2.295 186 V HA -0.286 3.834 4.120 -0.001 0.000 0.246 186 V C 2.683 178.765 176.094 -0.020 0.000 1.049 186 V CA 1.853 64.154 62.300 0.002 0.000 1.024 186 V CB -0.822 31.009 31.823 0.013 0.000 0.648 186 V HN 0.487 nan 8.190 nan 0.000 0.447 187 A N -0.071 122.739 122.820 -0.017 0.000 1.898 187 A HA -0.196 4.124 4.320 -0.001 0.000 0.216 187 A C 2.114 179.663 177.584 -0.057 0.000 1.181 187 A CA 1.728 53.748 52.037 -0.030 0.000 0.620 187 A CB -0.368 18.623 19.000 -0.015 0.000 0.819 187 A HN 0.655 nan 8.150 nan 0.000 0.442 188 E N -0.386 119.780 120.200 -0.056 0.000 2.371 188 E HA 0.019 4.369 4.350 -0.001 0.000 0.194 188 E C 0.014 176.540 176.600 -0.123 0.000 1.012 188 E CA 0.404 56.759 56.400 -0.075 0.000 0.860 188 E CB 0.156 29.827 29.700 -0.048 0.000 0.811 188 E HN 0.576 nan 8.360 nan 0.000 0.502 189 E N 0.099 120.225 120.200 -0.125 0.000 2.370 189 E HA 0.249 4.599 4.350 -0.001 0.000 0.259 189 E C -0.253 176.225 176.600 -0.203 0.000 0.947 189 E CA -0.676 55.626 56.400 -0.163 0.000 0.809 189 E CB 0.583 30.241 29.700 -0.070 0.000 1.300 189 E HN 0.111 nan 8.360 nan 0.000 0.419 190 H N 0.875 119.946 119.070 0.002 0.000 2.745 190 H HA 0.380 4.936 4.556 -0.001 0.000 0.235 190 H C -0.406 174.966 175.328 0.073 0.000 1.815 190 H CA 0.079 56.151 56.048 0.040 0.000 1.321 190 H CB -0.509 29.289 29.762 0.059 0.000 1.716 190 H HN 0.081 nan 8.280 nan 0.000 0.546 191 L N 0.806 122.098 121.223 0.114 0.000 2.371 191 L HA 0.392 4.732 4.340 -0.001 0.000 0.262 191 L C 0.093 176.999 176.870 0.061 0.000 1.006 191 L CA -0.680 54.222 54.840 0.105 0.000 0.818 191 L CB 2.575 44.675 42.059 0.068 0.000 1.354 191 L HN 0.137 nan 8.230 nan 0.000 0.415 192 T N 1.161 115.745 114.554 0.050 0.000 2.824 192 T HA 0.503 4.852 4.350 -0.001 0.000 0.282 192 T C -0.355 174.344 174.700 -0.003 0.000 0.993 192 T CA -0.439 61.666 62.100 0.008 0.000 0.967 192 T CB 2.013 70.876 68.868 -0.007 0.000 0.960 192 T HN 0.143 nan 8.240 nan 0.000 0.441 193 V N 2.864 122.769 119.914 -0.014 0.000 2.567 193 V HA 0.248 4.367 4.120 -0.001 0.000 0.289 193 V C 0.507 176.585 176.094 -0.028 0.000 1.049 193 V CA -0.702 61.595 62.300 -0.004 0.000 0.969 193 V CB 1.511 33.379 31.823 0.074 0.000 0.995 193 V HN 0.898 nan 8.190 nan 0.000 0.471 194 D N 2.765 123.135 120.400 -0.049 0.000 2.414 194 D HA 0.331 4.970 4.640 -0.001 0.000 0.242 194 D C 1.062 177.353 176.300 -0.014 0.000 1.129 194 D CA 0.503 54.472 54.000 -0.052 0.000 0.885 194 D CB 1.600 42.346 40.800 -0.091 0.000 1.198 194 D HN 0.624 nan 8.370 nan 0.000 0.437 195 A N 3.855 126.678 122.820 0.004 0.000 1.933 195 A HA -0.198 4.122 4.320 -0.001 0.000 0.218 195 A C 2.079 179.719 177.584 0.092 0.000 1.175 195 A CA 1.348 53.412 52.037 0.045 0.000 0.628 195 A CB -0.320 18.698 19.000 0.028 0.000 0.814 195 A HN 0.712 nan 8.150 nan 0.000 0.444 196 R N -0.916 119.633 120.500 0.080 0.000 2.073 196 R HA -0.029 4.311 4.340 -0.001 0.000 0.229 196 R C 2.025 178.414 176.300 0.148 0.000 1.120 196 R CA 1.291 57.489 56.100 0.163 0.000 0.967 196 R CB -0.495 29.945 30.300 0.234 0.000 0.862 196 R HN 0.362 nan 8.270 nan 0.000 0.436 197 V N -0.036 119.779 119.914 -0.165 0.000 2.295 197 V HA -0.282 3.837 4.120 -0.001 0.000 0.246 197 V C 1.827 177.891 176.094 -0.050 0.000 1.049 197 V CA 1.727 63.751 62.300 -0.460 0.000 1.024 197 V CB -0.523 30.933 31.823 -0.611 0.000 0.648 197 V HN 0.295 nan 8.190 nan 0.000 0.447 198 Y N 0.887 121.140 120.300 -0.077 0.000 2.242 198 Y HA -0.197 4.353 4.550 -0.001 0.000 0.291 198 Y C 2.782 178.687 175.900 0.008 0.000 1.137 198 Y CA 1.747 59.829 58.100 -0.030 0.000 1.181 198 Y CB -0.078 38.361 38.460 -0.035 0.000 0.989 198 Y HN 0.212 nan 8.280 nan 0.000 0.527 199 S N -0.901 114.910 115.700 0.185 0.000 2.382 199 S HA -0.238 4.232 4.470 -0.001 0.000 0.228 199 S C 1.689 176.337 174.600 0.079 0.000 1.027 199 S CA 1.369 59.644 58.200 0.125 0.000 0.991 199 S CB -0.727 62.559 63.200 0.144 0.000 0.823 199 S HN 0.622 nan 8.310 nan 0.000 0.469 200 Y N 2.330 122.651 120.300 0.034 0.000 2.145 200 Y HA -0.140 4.409 4.550 -0.001 0.000 0.286 200 Y C 2.468 178.331 175.900 -0.062 0.000 1.145 200 Y CA 1.088 59.218 58.100 0.050 0.000 1.148 200 Y CB -0.728 37.877 38.460 0.242 0.000 0.981 200 Y HN 0.222 nan 8.280 nan 0.000 0.507 201 A N 0.023 122.839 122.820 -0.006 0.000 1.933 201 A HA -0.161 4.159 4.320 -0.001 0.000 0.218 201 A C 2.287 179.668 177.584 -0.337 0.000 1.175 201 A CA 1.764 53.683 52.037 -0.196 0.000 0.628 201 A CB -1.107 17.703 19.000 -0.315 0.000 0.814 201 A HN 0.559 nan 8.150 nan 0.000 0.444 202 L N -0.910 120.080 121.223 -0.388 0.000 2.046 202 L HA -0.191 4.149 4.340 -0.001 0.000 0.208 202 L C 3.093 179.532 176.870 -0.719 0.000 1.077 202 L CA 1.086 55.600 54.840 -0.544 0.000 0.747 202 L CB -0.459 41.355 42.059 -0.408 0.000 0.896 202 L HN 0.443 nan 8.230 nan 0.000 0.432 203 A N -0.143 122.416 122.820 -0.434 0.000 1.930 203 A HA -0.138 4.181 4.320 -0.001 0.000 0.217 203 A C 2.224 179.651 177.584 -0.261 0.000 1.175 203 A CA 1.178 53.036 52.037 -0.298 0.000 0.627 203 A CB -0.618 18.262 19.000 -0.199 0.000 0.815 203 A HN 0.356 nan 8.150 nan 0.000 0.443 204 L N -0.578 120.452 121.223 -0.321 0.000 2.083 204 L HA -0.213 4.127 4.340 -0.001 0.000 0.209 204 L C 2.641 179.410 176.870 -0.169 0.000 1.083 204 L CA 1.967 56.654 54.840 -0.255 0.000 0.752 204 L CB -0.385 41.519 42.059 -0.258 0.000 0.899 204 L HN 0.504 nan 8.230 nan 0.000 0.433 205 K N -0.723 119.560 120.400 -0.194 0.000 2.031 205 K HA -0.175 4.145 4.320 -0.001 0.000 0.205 205 K C 2.234 178.856 176.600 0.037 0.000 1.049 205 K CA 1.160 57.389 56.287 -0.097 0.000 0.939 205 K CB -0.016 32.414 32.500 -0.116 0.000 0.717 205 K HN 0.274 nan 8.250 nan 0.000 0.438 206 H N 0.244 119.271 119.070 -0.072 0.000 2.387 206 H HA -0.023 4.533 4.556 -0.001 0.000 0.299 206 H C 1.935 177.230 175.328 -0.055 0.000 1.090 206 H CA 1.281 57.297 56.048 -0.054 0.000 1.332 206 H CB -0.485 29.250 29.762 -0.045 0.000 1.386 206 H HN 0.387 nan 8.280 nan 0.000 0.516 207 A N 1.099 123.949 122.820 0.050 0.000 1.873 207 A HA -0.189 4.131 4.320 -0.001 0.000 0.215 207 A C 2.396 179.973 177.584 -0.012 0.000 1.186 207 A CA 1.311 53.347 52.037 -0.001 0.000 0.616 207 A CB -0.445 18.527 19.000 -0.046 0.000 0.823 207 A HN 0.353 nan 8.150 nan 0.000 0.442 208 N N 0.800 119.485 118.700 -0.025 0.000 2.004 208 N HA -0.135 4.604 4.740 -0.001 0.000 0.196 208 N C 1.203 176.703 175.510 -0.017 0.000 1.080 208 N CA 1.387 54.418 53.050 -0.032 0.000 0.881 208 N CB -0.904 37.556 38.487 -0.044 0.000 1.073 208 N HN 0.452 nan 8.380 nan 0.000 0.439 209 A N 0.000 122.815 122.820 -0.008 0.000 2.254 209 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 209 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 209 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 209 A HN 0.000 nan 8.150 nan 0.000 0.486