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 1bql_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIVLTQSPAI MSASPGEKVT MTcSASSSVN YMYWYQQKSG TSPKRWIYDT DATA SEQUENCE SKLASGVPVR FSGSGSGTSY SLTISSMETE DAATYYcQQW GRNPTFGGGT DATA SEQUENCE KLEIKRADAA PTVSIFPPSS EQLTSGGASV VcFLNNFYPK DINVKWKIDG DATA SEQUENCE SERQNGVLNS WTDQDSKDST YSMSSTLTLT KDEYERHNSY TcEATHKTST DATA SEQUENCE SPIVKSFNRN EC 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.301 176.300 0.002 0.000 2.045 1 D CA 0.000 53.997 54.000 -0.006 0.000 0.868 1 D CB 0.000 40.794 40.800 -0.010 0.000 0.688 2 I N 2.526 123.096 120.570 0.001 0.000 2.532 2 I HA 0.197 4.344 4.170 -0.038 0.000 0.292 2 I C 0.309 176.434 176.117 0.014 0.000 1.014 2 I CA -0.514 60.792 61.300 0.010 0.000 1.340 2 I CB 1.628 39.634 38.000 0.010 0.000 1.422 2 I HN -0.208 nan 8.210 nan 0.000 0.528 3 V N 6.520 126.448 119.914 0.023 0.000 2.465 3 V HA 0.309 4.406 4.120 -0.038 0.000 0.279 3 V C 0.014 176.130 176.094 0.037 0.000 1.045 3 V CA -0.568 61.751 62.300 0.032 0.000 0.938 3 V CB 1.091 32.934 31.823 0.033 0.000 0.986 3 V HN 0.393 nan 8.190 nan 0.000 0.467 4 L N 5.405 126.653 121.223 0.042 0.000 2.280 4 L HA 0.528 4.845 4.340 -0.038 0.000 0.287 4 L C 0.080 176.989 176.870 0.066 0.000 1.023 4 L CA -0.232 54.635 54.840 0.045 0.000 0.819 4 L CB 1.768 43.842 42.059 0.025 0.000 1.212 4 L HN 0.713 nan 8.230 nan 0.000 0.420 5 T N 0.445 115.042 114.554 0.071 0.000 2.797 5 T HA 0.483 4.810 4.350 -0.038 0.000 0.279 5 T C -0.399 174.356 174.700 0.093 0.000 0.991 5 T CA -0.901 61.245 62.100 0.077 0.000 0.979 5 T CB 1.905 70.812 68.868 0.065 0.000 0.943 5 T HN 0.423 nan 8.240 nan 0.000 0.444 6 Q N 1.648 121.508 119.800 0.100 0.000 2.282 6 Q HA 0.638 4.955 4.340 -0.038 0.000 0.260 6 Q C -0.736 175.324 176.000 0.100 0.000 0.964 6 Q CA -0.872 55.004 55.803 0.122 0.000 0.880 6 Q CB 2.045 30.865 28.738 0.137 0.000 1.286 6 Q HN 0.884 nan 8.270 nan 0.000 0.445 7 S N 1.813 117.578 115.700 0.109 0.000 2.571 7 S HA 0.666 5.113 4.470 -0.038 0.000 0.284 7 S C -2.585 172.061 174.600 0.078 0.000 1.128 7 S CA -1.322 56.925 58.200 0.079 0.000 0.970 7 S CB 1.946 65.187 63.200 0.069 0.000 1.039 7 S HN 0.389 nan 8.310 nan 0.000 0.485 8 P HA 0.515 nan 4.420 nan 0.000 0.284 8 P C 0.496 177.819 177.300 0.039 0.000 1.292 8 P CA -0.681 62.443 63.100 0.040 0.000 0.800 8 P CB 1.152 32.868 31.700 0.028 0.000 1.188 9 A N 0.296 123.128 122.820 0.021 0.000 1.903 9 A HA 0.141 4.439 4.320 -0.038 0.000 0.213 9 A C 1.175 178.757 177.584 -0.003 0.000 1.185 9 A CA 1.094 53.136 52.037 0.008 0.000 0.628 9 A CB -0.411 18.588 19.000 -0.003 0.000 0.830 9 A HN 0.443 nan 8.150 nan 0.000 0.446 10 I N -0.697 119.869 120.570 -0.007 0.000 2.530 10 I HA 0.606 4.753 4.170 -0.038 0.000 0.297 10 I C -0.288 175.837 176.117 0.013 0.000 1.011 10 I CA -0.189 61.108 61.300 -0.006 0.000 1.107 10 I CB 1.279 39.257 38.000 -0.036 0.000 1.285 10 I HN 0.398 nan 8.210 nan 0.000 0.436 11 M N 4.293 123.914 119.600 0.034 0.000 2.520 11 M HA 0.546 5.003 4.480 -0.038 0.000 0.280 11 M C -1.616 174.724 176.300 0.068 0.000 1.232 11 M CA -0.171 55.154 55.300 0.042 0.000 0.892 11 M CB 2.580 35.202 32.600 0.037 0.000 1.728 11 M HN 0.718 nan 8.290 nan 0.000 0.475 12 S N 1.722 117.466 115.700 0.073 0.000 2.599 12 S HA 1.039 5.486 4.470 -0.038 0.000 0.287 12 S C -1.089 173.551 174.600 0.068 0.000 1.105 12 S CA -0.656 57.605 58.200 0.101 0.000 0.899 12 S CB 2.073 65.366 63.200 0.155 0.000 1.100 12 S HN 1.045 nan 8.310 nan 0.000 0.482 13 A N 0.926 123.781 122.820 0.059 0.000 2.604 13 A HA 0.804 5.102 4.320 -0.038 0.000 0.295 13 A C -0.593 176.999 177.584 0.012 0.000 1.067 13 A CA -0.834 51.218 52.037 0.026 0.000 0.683 13 A CB 1.091 20.094 19.000 0.005 0.000 1.281 13 A HN 0.796 nan 8.150 nan 0.000 0.407 14 S N 2.109 117.807 115.700 -0.004 0.000 2.646 14 S HA 0.709 5.157 4.470 -0.038 0.000 0.276 14 S C -2.563 172.024 174.600 -0.022 0.000 1.222 14 S CA -1.156 57.032 58.200 -0.019 0.000 1.014 14 S CB 0.726 63.913 63.200 -0.021 0.000 0.991 14 S HN 0.642 nan 8.310 nan 0.000 0.533 15 P HA 0.141 nan 4.420 nan 0.000 0.265 15 P C 0.987 178.270 177.300 -0.028 0.000 1.187 15 P CA 0.906 63.992 63.100 -0.024 0.000 0.766 15 P CB 0.125 31.813 31.700 -0.021 0.000 0.820 16 G N 0.998 109.778 108.800 -0.033 0.000 2.299 16 G HA2 -0.241 3.696 3.960 -0.038 0.000 0.237 16 G HA3 -0.241 3.696 3.960 -0.038 0.000 0.237 16 G C 0.216 175.090 174.900 -0.043 0.000 1.027 16 G CA 0.293 45.372 45.100 -0.035 0.000 0.619 16 G HN 0.716 nan 8.290 nan 0.000 0.513 17 E N 0.865 121.039 120.200 -0.043 0.000 2.280 17 E HA 0.514 4.841 4.350 -0.038 0.000 0.264 17 E C -0.215 176.346 176.600 -0.066 0.000 1.064 17 E CA -0.740 55.633 56.400 -0.046 0.000 0.900 17 E CB 0.662 30.343 29.700 -0.032 0.000 1.123 17 E HN 0.205 nan 8.360 nan 0.000 0.418 18 K N 2.184 122.544 120.400 -0.066 0.000 2.227 18 K HA 0.273 4.570 4.320 -0.038 0.000 0.280 18 K C -1.315 175.235 176.600 -0.085 0.000 1.041 18 K CA -0.513 55.723 56.287 -0.085 0.000 0.905 18 K CB 1.101 33.557 32.500 -0.073 0.000 1.068 18 K HN 0.258 nan 8.250 nan 0.000 0.470 19 V N 3.325 123.169 119.914 -0.117 0.000 2.459 19 V HA 0.325 4.423 4.120 -0.038 0.000 0.295 19 V C -0.384 175.635 176.094 -0.125 0.000 1.029 19 V CA -0.614 61.617 62.300 -0.114 0.000 0.874 19 V CB 1.932 33.670 31.823 -0.142 0.000 0.985 19 V HN 0.816 nan 8.190 nan 0.000 0.438 20 T N 6.190 120.689 114.554 -0.092 0.000 2.890 20 T HA 0.578 4.906 4.350 -0.038 0.000 0.295 20 T C -0.391 174.273 174.700 -0.061 0.000 0.993 20 T CA -0.328 61.719 62.100 -0.088 0.000 0.979 20 T CB 1.088 69.922 68.868 -0.056 0.000 0.967 20 T HN 0.476 nan 8.240 nan 0.000 0.441 21 M N 2.297 121.849 119.600 -0.080 0.000 2.363 21 M HA 0.476 4.934 4.480 -0.038 0.000 0.343 21 M C 0.069 176.427 176.300 0.097 0.000 1.165 21 M CA -0.392 54.916 55.300 0.012 0.000 1.046 21 M CB 1.690 34.307 32.600 0.028 0.000 1.648 21 M HN 0.415 nan 8.290 nan 0.000 0.452 22 T N 1.250 115.908 114.554 0.173 0.000 2.856 22 T HA 0.518 4.845 4.350 -0.038 0.000 0.283 22 T C -1.492 173.393 174.700 0.308 0.000 1.008 22 T CA -0.617 61.624 62.100 0.236 0.000 0.997 22 T CB 1.420 70.370 68.868 0.137 0.000 0.992 22 T HN 0.817 nan 8.240 nan 0.000 0.454 23 c N 2.699 121.516 118.600 0.363 0.000 2.482 23 c HA 0.786 5.334 4.570 -0.038 0.000 0.317 23 c C -0.494 173.730 174.090 0.223 0.000 1.197 23 c CA -0.334 56.146 56.329 0.251 0.000 1.432 23 c CB 0.274 42.872 42.510 0.146 0.000 2.062 23 c HN 0.846 nan 8.230 nan 0.000 0.471 24 S N 3.600 119.392 115.700 0.154 0.000 2.519 24 S HA 0.778 5.225 4.470 -0.038 0.000 0.309 24 S C -0.243 174.426 174.600 0.114 0.000 1.100 24 S CA -0.345 57.941 58.200 0.143 0.000 1.059 24 S CB 1.543 64.806 63.200 0.105 0.000 1.008 24 S HN 1.174 nan 8.310 nan 0.000 0.478 25 A N 1.943 124.840 122.820 0.129 0.000 2.301 25 A HA 0.541 4.839 4.320 -0.038 0.000 0.312 25 A C 1.092 178.719 177.584 0.072 0.000 1.182 25 A CA -0.666 51.423 52.037 0.087 0.000 0.826 25 A CB 0.312 19.367 19.000 0.093 0.000 1.134 25 A HN 0.882 nan 8.150 nan 0.000 0.501 26 S N 1.113 116.843 115.700 0.052 0.000 2.595 26 S HA 0.104 4.551 4.470 -0.038 0.000 0.235 26 S C 0.666 175.289 174.600 0.038 0.000 0.974 26 S CA 0.766 58.992 58.200 0.042 0.000 0.942 26 S CB -0.367 62.852 63.200 0.033 0.000 0.766 26 S HN 0.639 nan 8.310 nan 0.000 0.536 27 S N 0.373 116.099 115.700 0.043 0.000 2.638 27 S HA 0.545 4.992 4.470 -0.038 0.000 0.274 27 S C -0.620 174.014 174.600 0.056 0.000 1.157 27 S CA -0.934 57.289 58.200 0.039 0.000 0.826 27 S CB 1.770 64.987 63.200 0.028 0.000 1.139 27 S HN 0.284 nan 8.310 nan 0.000 0.474 28 S N 1.315 117.046 115.700 0.050 0.000 2.564 28 S HA 0.530 4.977 4.470 -0.038 0.000 0.278 28 S C 0.080 174.717 174.600 0.062 0.000 1.333 28 S CA -0.702 57.537 58.200 0.065 0.000 1.048 28 S CB 0.434 63.659 63.200 0.042 0.000 0.900 28 S HN 0.809 nan 8.310 nan 0.000 0.505 29 V N 0.128 120.095 119.914 0.088 0.000 3.040 29 V HA 0.597 4.695 4.120 -0.038 0.000 0.312 29 V C 0.073 176.195 176.094 0.047 0.000 1.115 29 V CA -1.004 61.328 62.300 0.053 0.000 0.998 29 V CB 1.998 33.827 31.823 0.009 0.000 1.042 29 V HN 0.598 nan 8.190 nan 0.000 0.433 30 N N 0.084 118.793 118.700 0.016 0.000 2.368 30 N HA 0.268 4.986 4.740 -0.038 0.000 0.176 30 N C -0.785 174.479 175.510 -0.410 0.000 1.021 30 N CA 1.068 54.032 53.050 -0.142 0.000 0.888 30 N CB -0.025 38.438 38.487 -0.040 0.000 0.995 30 N HN 0.797 nan 8.380 nan 0.000 0.437 31 Y N -1.031 119.322 120.300 0.089 0.000 2.571 31 Y HA 0.478 5.005 4.550 -0.038 0.000 0.341 31 Y C -0.668 175.176 175.900 -0.092 0.000 1.076 31 Y CA -0.951 57.172 58.100 0.038 0.000 1.029 31 Y CB 1.675 40.199 38.460 0.106 0.000 1.308 31 Y HN -0.240 nan 8.280 nan 0.000 0.461 32 M N 1.731 121.230 119.600 -0.169 0.000 2.602 32 M HA 0.681 5.139 4.480 -0.038 0.000 0.312 32 M C -2.119 174.037 176.300 -0.240 0.000 1.181 32 M CA -0.453 54.676 55.300 -0.285 0.000 0.910 32 M CB 1.738 33.918 32.600 -0.700 0.000 1.723 32 M HN 0.579 nan 8.290 nan 0.000 0.459 33 Y N 1.024 121.179 120.300 -0.242 0.000 2.477 33 Y HA 0.594 5.121 4.550 -0.039 0.000 0.347 33 Y C -1.630 174.040 175.900 -0.383 0.000 0.981 33 Y CA -0.704 57.280 58.100 -0.193 0.000 1.033 33 Y CB 1.472 39.798 38.460 -0.223 0.000 1.245 33 Y HN 0.680 nan 8.280 nan 0.000 0.455 34 W N 2.253 123.519 121.300 -0.057 0.000 2.702 34 W HA 0.673 5.309 4.660 -0.039 0.000 0.331 34 W C -1.567 174.863 176.519 -0.149 0.000 1.049 34 W CA -0.804 56.581 57.345 0.068 0.000 1.230 34 W CB 1.399 30.971 29.460 0.187 0.000 1.408 34 W HN 0.322 nan 8.180 nan 0.000 0.492 35 Y N 1.344 121.943 120.300 0.499 0.000 2.477 35 Y HA 0.379 4.906 4.550 -0.039 0.000 0.347 35 Y C -0.119 175.894 175.900 0.190 0.000 0.981 35 Y CA -1.351 56.948 58.100 0.331 0.000 1.033 35 Y CB 2.352 40.971 38.460 0.266 0.000 1.245 35 Y HN 0.406 nan 8.280 nan 0.000 0.455 36 Q N 2.584 122.413 119.800 0.049 0.000 2.337 36 Q HA 0.553 4.871 4.340 -0.038 0.000 0.266 36 Q C -1.585 174.245 176.000 -0.284 0.000 1.023 36 Q CA -0.967 54.568 55.803 -0.448 0.000 0.829 36 Q CB 2.523 30.501 28.738 -1.268 0.000 1.306 36 Q HN 0.705 nan 8.270 nan 0.000 0.449 37 Q N 2.870 122.518 119.800 -0.254 0.000 2.290 37 Q HA 0.364 4.682 4.340 -0.038 0.000 0.269 37 Q C -1.406 174.491 176.000 -0.172 0.000 1.016 37 Q CA -0.607 55.116 55.803 -0.133 0.000 0.754 37 Q CB 1.594 30.348 28.738 0.026 0.000 1.247 37 Q HN 0.677 nan 8.270 nan 0.000 0.451 38 K N 1.106 121.413 120.400 -0.155 0.000 2.118 38 K HA 0.308 4.605 4.320 -0.038 0.000 0.264 38 K C -0.264 176.296 176.600 -0.065 0.000 1.000 38 K CA -0.427 55.790 56.287 -0.118 0.000 0.929 38 K CB 1.107 33.546 32.500 -0.102 0.000 1.021 38 K HN 0.669 nan 8.250 nan 0.000 0.463 39 S N 0.506 116.180 115.700 -0.043 0.000 2.525 39 S HA 0.295 4.742 4.470 -0.038 0.000 0.285 39 S C 1.037 175.624 174.600 -0.023 0.000 1.283 39 S CA -0.056 58.130 58.200 -0.023 0.000 1.072 39 S CB 0.592 63.788 63.200 -0.007 0.000 0.867 39 S HN 0.944 nan 8.310 nan 0.000 0.492 40 G N 2.006 110.793 108.800 -0.022 0.000 2.159 40 G HA2 -0.158 3.780 3.960 -0.038 0.000 0.227 40 G HA3 -0.158 3.780 3.960 -0.038 0.000 0.227 40 G C 0.084 174.969 174.900 -0.025 0.000 0.986 40 G CA -0.041 45.046 45.100 -0.020 0.000 0.651 40 G HN 1.419 nan 8.290 nan 0.000 0.523 41 T N -1.190 113.344 114.554 -0.032 0.000 2.865 41 T HA 0.748 5.075 4.350 -0.038 0.000 0.294 41 T C 0.158 174.833 174.700 -0.042 0.000 1.119 41 T CA 0.110 62.191 62.100 -0.032 0.000 1.007 41 T CB 1.671 70.522 68.868 -0.029 0.000 1.225 41 T HN 1.080 nan 8.240 nan 0.000 0.515 42 S N 1.279 116.954 115.700 -0.042 0.000 2.576 42 S HA 0.490 4.937 4.470 -0.038 0.000 0.276 42 S C -2.469 172.102 174.600 -0.048 0.000 1.339 42 S CA -1.009 57.157 58.200 -0.057 0.000 1.039 42 S CB -0.588 62.581 63.200 -0.052 0.000 0.902 42 S HN 0.619 nan 8.310 nan 0.000 0.516 43 P HA 0.363 nan 4.420 nan 0.000 0.271 43 P C -0.617 176.714 177.300 0.052 0.000 1.244 43 P CA -0.392 62.696 63.100 -0.020 0.000 0.793 43 P CB 0.364 32.031 31.700 -0.055 0.000 0.984 44 K N 0.631 121.115 120.400 0.140 0.000 2.422 44 K HA 0.403 4.701 4.320 -0.038 0.000 0.251 44 K C -0.794 176.047 176.600 0.401 0.000 0.933 44 K CA -0.883 55.539 56.287 0.225 0.000 0.798 44 K CB 1.512 34.136 32.500 0.206 0.000 1.238 44 K HN 0.204 nan 8.250 nan 0.000 0.428 45 R N 3.642 124.364 120.500 0.370 0.000 2.389 45 R HA 0.151 4.469 4.340 -0.038 0.000 0.295 45 R C -0.067 176.411 176.300 0.298 0.000 1.075 45 R CA 0.026 56.273 56.100 0.245 0.000 1.005 45 R CB 0.390 30.746 30.300 0.093 0.000 0.987 45 R HN 0.807 nan 8.270 nan 0.000 0.452 46 W N 4.321 125.590 121.300 -0.051 0.000 3.653 46 W HA 0.247 4.886 4.660 -0.035 0.000 0.226 46 W C -0.107 176.430 176.519 0.030 0.000 0.999 46 W CA -0.030 57.301 57.345 -0.023 0.000 2.473 46 W CB 0.434 29.896 29.460 0.003 0.000 1.228 46 W HN 0.353 nan 8.180 nan 0.000 0.616 47 I N 1.842 122.582 120.570 0.284 0.000 2.377 47 I HA 0.156 4.304 4.170 -0.038 0.000 0.293 47 I C -0.616 175.622 176.117 0.201 0.000 0.987 47 I CA -1.035 60.382 61.300 0.194 0.000 1.185 47 I CB 1.135 39.240 38.000 0.174 0.000 1.341 47 I HN -0.032 nan 8.210 nan 0.000 0.455 48 Y N 2.427 122.675 120.300 -0.086 0.000 2.567 48 Y HA 0.511 5.038 4.550 -0.038 0.000 0.333 48 Y C -0.040 175.660 175.900 -0.334 0.000 1.106 48 Y CA -2.240 55.721 58.100 -0.233 0.000 1.157 48 Y CB 0.367 38.792 38.460 -0.059 0.000 1.277 48 Y HN 0.560 nan 8.280 nan 0.000 0.490 49 D N 1.653 121.638 120.400 -0.693 0.000 2.740 49 D HA -0.257 4.360 4.640 -0.038 0.000 0.231 49 D C 1.105 177.299 176.300 -0.177 0.000 1.194 49 D CA 1.954 55.666 54.000 -0.479 0.000 0.673 49 D CB -1.302 39.256 40.800 -0.402 0.000 0.995 49 D HN 1.152 nan 8.370 nan 0.000 0.411 50 T N -4.215 110.260 114.554 -0.132 0.000 12.353 50 T HA -0.423 3.905 4.350 -0.038 0.000 0.419 50 T C 1.456 176.205 174.700 0.082 0.000 1.442 50 T CA 2.662 64.824 62.100 0.104 0.000 2.386 50 T CB -1.645 67.375 68.868 0.253 0.000 2.853 50 T HN 0.623 nan 8.240 nan 0.000 0.824 51 S N 1.236 116.932 115.700 -0.006 0.000 2.523 51 S HA 0.403 4.850 4.470 -0.038 0.000 0.217 51 S C 0.352 174.881 174.600 -0.118 0.000 0.996 51 S CA -0.420 57.759 58.200 -0.035 0.000 0.921 51 S CB 0.289 63.476 63.200 -0.022 0.000 0.829 51 S HN 0.809 nan 8.310 nan 0.000 0.495 52 K N 2.472 122.709 120.400 -0.272 0.000 2.276 52 K HA 0.389 4.687 4.320 -0.038 0.000 0.285 52 K C -0.499 175.988 176.600 -0.189 0.000 1.062 52 K CA -0.196 55.869 56.287 -0.369 0.000 0.918 52 K CB 0.686 32.687 32.500 -0.831 0.000 1.055 52 K HN 0.256 nan 8.250 nan 0.000 0.477 53 L N 2.762 123.952 121.223 -0.055 0.000 2.416 53 L HA 0.239 4.556 4.340 -0.038 0.000 0.272 53 L C 0.714 177.645 176.870 0.102 0.000 1.161 53 L CA -0.565 54.254 54.840 -0.035 0.000 0.845 53 L CB 0.572 42.559 42.059 -0.120 0.000 1.119 53 L HN 0.684 nan 8.230 nan 0.000 0.464 54 A N 2.227 125.051 122.820 0.007 0.000 2.313 54 A HA 0.347 4.644 4.320 -0.038 0.000 0.261 54 A C 0.585 178.093 177.584 -0.127 0.000 1.090 54 A CA -0.475 51.535 52.037 -0.045 0.000 0.807 54 A CB 0.301 19.229 19.000 -0.121 0.000 1.055 54 A HN 0.814 nan 8.150 nan 0.000 0.492 55 S N 0.283 115.922 115.700 -0.101 0.000 2.752 55 S HA 0.397 4.845 4.470 -0.038 0.000 0.329 55 S C 1.007 175.537 174.600 -0.115 0.000 1.204 55 S CA 0.124 58.273 58.200 -0.086 0.000 1.252 55 S CB -0.513 62.649 63.200 -0.063 0.000 1.053 55 S HN 2.419 nan 8.310 nan 0.000 0.533 56 G N 1.378 110.090 108.800 -0.147 0.000 2.205 56 G HA2 -0.193 3.745 3.960 -0.038 0.000 0.180 56 G HA3 -0.193 3.745 3.960 -0.038 0.000 0.180 56 G C -0.090 174.615 174.900 -0.326 0.000 1.004 56 G CA -0.351 44.659 45.100 -0.150 0.000 0.670 56 G HN 0.910 nan 8.290 nan 0.000 0.496 57 V N 3.957 123.549 119.914 -0.537 0.000 2.470 57 V HA 0.393 4.491 4.120 -0.038 0.000 0.276 57 V C -0.817 175.099 176.094 -0.297 0.000 1.040 57 V CA -1.016 60.771 62.300 -0.855 0.000 1.008 57 V CB 0.964 32.150 31.823 -1.061 0.000 0.990 57 V HN 0.318 nan 8.190 nan 0.000 0.477 58 P HA 0.079 nan 4.420 nan 0.000 0.269 58 P C 0.963 178.330 177.300 0.110 0.000 1.215 58 P CA -0.087 63.059 63.100 0.076 0.000 0.780 58 P CB 1.016 32.822 31.700 0.176 0.000 0.898 59 V N 2.121 122.065 119.914 0.051 0.000 2.982 59 V HA -0.222 3.876 4.120 -0.038 0.000 0.265 59 V C 2.472 178.585 176.094 0.032 0.000 1.122 59 V CA 2.083 64.400 62.300 0.029 0.000 1.143 59 V CB -1.723 30.103 31.823 0.005 0.000 0.726 59 V HN 0.663 nan 8.190 nan 0.000 0.507 60 R N -0.525 119.998 120.500 0.040 0.000 2.316 60 R HA 0.036 4.354 4.340 -0.038 0.000 0.202 60 R C 0.329 176.521 176.300 -0.179 0.000 1.029 60 R CA 0.493 56.545 56.100 -0.079 0.000 1.018 60 R CB -0.248 29.966 30.300 -0.143 0.000 0.888 60 R HN 0.392 nan 8.270 nan 0.000 0.471 61 F N 1.411 121.348 119.950 -0.022 0.000 2.425 61 F HA 0.420 4.922 4.527 -0.041 0.000 0.331 61 F C 0.264 176.018 175.800 -0.077 0.000 1.085 61 F CA -0.527 57.452 58.000 -0.034 0.000 1.028 61 F CB 1.915 40.936 39.000 0.036 0.000 1.177 61 F HN 0.052 nan 8.300 nan 0.000 0.487 62 S N 0.451 116.193 115.700 0.070 0.000 2.537 62 S HA 0.886 5.334 4.470 -0.038 0.000 0.270 62 S C -0.775 173.793 174.600 -0.054 0.000 1.142 62 S CA -0.900 57.300 58.200 0.000 0.000 0.870 62 S CB 1.586 64.771 63.200 -0.025 0.000 1.112 62 S HN 0.981 nan 8.310 nan 0.000 0.466 63 G N 0.391 109.153 108.800 -0.063 0.000 2.533 63 G HA2 0.812 4.749 3.960 -0.038 0.000 0.304 63 G HA3 0.812 4.749 3.960 -0.038 0.000 0.304 63 G C -0.572 174.342 174.900 0.025 0.000 1.263 63 G CA -0.363 44.683 45.100 -0.091 0.000 0.964 63 G HN 1.511 nan 8.290 nan 0.000 0.479 64 S N -1.181 114.566 115.700 0.079 0.000 2.973 64 S HA 0.962 5.409 4.470 -0.038 0.000 0.317 64 S C 0.221 174.874 174.600 0.088 0.000 1.196 64 S CA 0.158 58.405 58.200 0.078 0.000 0.894 64 S CB 1.324 64.522 63.200 -0.002 0.000 1.292 64 S HN 2.657 nan 8.310 nan 0.000 0.614 65 G N -0.184 108.533 108.800 -0.138 0.000 2.525 65 G HA2 0.432 4.370 3.960 -0.038 0.000 0.685 65 G HA3 0.432 4.370 3.960 -0.038 0.000 0.685 65 G C -0.684 173.765 174.900 -0.752 0.000 1.290 65 G CA -0.179 44.620 45.100 -0.502 0.000 0.915 65 G HN 2.239 nan 8.290 nan 0.000 0.548 66 S N -1.317 113.852 115.700 -0.884 0.000 2.548 66 S HA 0.829 5.277 4.470 -0.038 0.000 0.278 66 S C 1.004 175.447 174.600 -0.261 0.000 1.150 66 S CA 0.720 58.633 58.200 -0.478 0.000 0.907 66 S CB 1.325 64.419 63.200 -0.177 0.000 1.108 66 S HN 2.994 nan 8.310 nan 0.000 0.459 67 G N 2.178 111.025 108.800 0.079 0.000 5.229 67 G HA2 -0.377 3.560 3.960 -0.038 0.000 0.250 67 G HA3 -0.377 3.560 3.960 -0.038 0.000 0.250 67 G C 0.913 175.953 174.900 0.233 0.000 1.380 67 G CA 1.190 46.372 45.100 0.138 0.000 0.933 67 G HN 1.242 nan 8.290 nan 0.000 0.731 68 T N 0.320 114.951 114.554 0.129 0.000 3.019 68 T HA 0.459 4.787 4.350 -0.038 0.000 0.247 68 T C 0.660 175.463 174.700 0.172 0.000 0.992 68 T CA 1.247 63.433 62.100 0.144 0.000 1.036 68 T CB 0.255 69.162 68.868 0.063 0.000 1.063 68 T HN 0.541 nan 8.240 nan 0.000 0.476 69 S N 1.228 116.934 115.700 0.010 0.000 2.478 69 S HA 0.733 5.181 4.470 -0.038 0.000 0.312 69 S C -1.559 172.934 174.600 -0.179 0.000 1.094 69 S CA -0.677 57.535 58.200 0.021 0.000 1.081 69 S CB 1.097 64.282 63.200 -0.025 0.000 1.007 69 S HN 0.264 nan 8.310 nan 0.000 0.475 70 Y N 0.804 121.210 120.300 0.176 0.000 2.693 70 Y HA 0.781 5.308 4.550 -0.038 0.000 0.331 70 Y C 0.522 176.617 175.900 0.326 0.000 1.092 70 Y CA -0.739 57.520 58.100 0.265 0.000 1.131 70 Y CB 1.801 40.480 38.460 0.365 0.000 1.318 70 Y HN 0.764 nan 8.280 nan 0.000 0.510 71 S N 0.235 116.196 115.700 0.435 0.000 2.567 71 S HA 0.663 5.111 4.470 -0.038 0.000 0.270 71 S C -2.156 172.273 174.600 -0.285 0.000 1.152 71 S CA -0.887 57.395 58.200 0.137 0.000 0.835 71 S CB 1.639 64.869 63.200 0.049 0.000 1.115 71 S HN 0.730 nan 8.310 nan 0.000 0.459 72 L N 1.055 121.932 121.223 -0.575 0.000 2.362 72 L HA 0.842 5.160 4.340 -0.038 0.000 0.275 72 L C -0.967 175.714 176.870 -0.315 0.000 0.998 72 L CA 0.174 54.621 54.840 -0.655 0.000 0.820 72 L CB 2.178 43.638 42.059 -0.999 0.000 1.270 72 L HN 0.926 nan 8.230 nan 0.000 0.415 73 T N 5.813 120.246 114.554 -0.203 0.000 2.848 73 T HA 0.608 4.936 4.350 -0.038 0.000 0.285 73 T C -0.567 174.013 174.700 -0.201 0.000 0.995 73 T CA -0.264 61.734 62.100 -0.170 0.000 0.970 73 T CB 1.067 69.860 68.868 -0.125 0.000 0.976 73 T HN 0.390 nan 8.240 nan 0.000 0.441 74 I N 2.679 123.082 120.570 -0.278 0.000 2.404 74 I HA 0.287 4.434 4.170 -0.038 0.000 0.293 74 I C 1.400 177.351 176.117 -0.275 0.000 0.992 74 I CA -0.608 60.427 61.300 -0.441 0.000 1.149 74 I CB 2.069 39.741 38.000 -0.547 0.000 1.315 74 I HN 0.732 nan 8.210 nan 0.000 0.446 75 S N 3.391 118.950 115.700 -0.235 0.000 2.315 75 S HA -0.007 4.441 4.470 -0.038 0.000 0.211 75 S C 0.866 175.383 174.600 -0.139 0.000 1.029 75 S CA 0.174 58.283 58.200 -0.151 0.000 0.956 75 S CB -0.340 62.791 63.200 -0.115 0.000 0.918 75 S HN 0.680 nan 8.310 nan 0.000 0.470 76 S N 2.663 118.281 115.700 -0.137 0.000 2.439 76 S HA 0.488 4.936 4.470 -0.038 0.000 0.282 76 S C -0.125 174.398 174.600 -0.128 0.000 1.170 76 S CA -0.725 57.412 58.200 -0.104 0.000 1.054 76 S CB 0.297 63.452 63.200 -0.075 0.000 0.956 76 S HN 0.402 nan 8.310 nan 0.000 0.490 77 M N 3.064 122.601 119.600 -0.104 0.000 2.227 77 M HA 0.297 4.754 4.480 -0.038 0.000 0.349 77 M C -0.092 176.181 176.300 -0.046 0.000 1.443 77 M CA 0.165 55.410 55.300 -0.091 0.000 1.110 77 M CB 0.146 32.711 32.600 -0.058 0.000 1.773 77 M HN 0.894 nan 8.290 nan 0.000 0.463 78 E N 1.903 122.090 120.200 -0.022 0.000 2.222 78 E HA 0.305 4.633 4.350 -0.038 0.000 0.272 78 E C 1.131 177.758 176.600 0.045 0.000 0.982 78 E CA -0.007 56.404 56.400 0.017 0.000 0.842 78 E CB 1.336 31.063 29.700 0.044 0.000 1.144 78 E HN 0.778 nan 8.360 nan 0.000 0.397 79 T N 0.286 114.862 114.554 0.036 0.000 2.665 79 T HA -0.257 4.070 4.350 -0.038 0.000 0.268 79 T C 1.135 175.875 174.700 0.066 0.000 1.035 79 T CA 1.598 63.719 62.100 0.036 0.000 1.151 79 T CB -0.345 68.533 68.868 0.016 0.000 0.862 79 T HN 0.648 nan 8.240 nan 0.000 0.438 80 E N 1.739 121.992 120.200 0.088 0.000 2.520 80 E HA -0.101 4.226 4.350 -0.038 0.000 0.201 80 E C 0.112 176.823 176.600 0.184 0.000 1.122 80 E CA 0.619 57.087 56.400 0.113 0.000 0.896 80 E CB -0.403 29.370 29.700 0.122 0.000 0.891 80 E HN 0.524 nan 8.360 nan 0.000 0.533 81 D N 1.096 121.629 120.400 0.221 0.000 2.342 81 D HA 0.178 4.796 4.640 -0.038 0.000 0.221 81 D C -0.110 176.386 176.300 0.325 0.000 1.101 81 D CA 0.046 54.274 54.000 0.380 0.000 0.837 81 D CB 0.582 41.590 40.800 0.346 0.000 0.938 81 D HN 0.259 nan 8.370 nan 0.000 0.508 82 A N 0.673 123.593 122.820 0.167 0.000 2.260 82 A HA 0.750 5.048 4.320 -0.038 0.000 0.312 82 A C 0.116 177.714 177.584 0.022 0.000 1.321 82 A CA -0.170 51.940 52.037 0.122 0.000 0.928 82 A CB 0.518 19.566 19.000 0.080 0.000 1.158 82 A HN 0.154 nan 8.150 nan 0.000 0.542 83 A N 1.848 124.664 122.820 -0.008 0.000 2.483 83 A HA 0.807 5.105 4.320 -0.038 0.000 0.306 83 A C -0.338 177.128 177.584 -0.198 0.000 1.137 83 A CA -0.448 51.470 52.037 -0.199 0.000 0.626 83 A CB 0.231 18.938 19.000 -0.489 0.000 1.352 83 A HN 0.784 nan 8.150 nan 0.000 0.508 84 T N 0.818 115.194 114.554 -0.296 0.000 2.829 84 T HA 0.625 4.952 4.350 -0.038 0.000 0.282 84 T C -1.324 173.115 174.700 -0.435 0.000 0.990 84 T CA 0.295 62.224 62.100 -0.284 0.000 1.028 84 T CB 0.405 69.084 68.868 -0.315 0.000 0.951 84 T HN 0.341 nan 8.240 nan 0.000 0.460 85 Y N 1.378 121.583 120.300 -0.158 0.000 2.360 85 Y HA 0.553 5.080 4.550 -0.038 0.000 0.337 85 Y C -0.496 175.429 175.900 0.042 0.000 1.039 85 Y CA -0.905 57.213 58.100 0.030 0.000 1.109 85 Y CB 1.176 39.714 38.460 0.130 0.000 1.201 85 Y HN 0.583 nan 8.280 nan 0.000 0.458 86 Y N 1.400 121.941 120.300 0.402 0.000 2.462 86 Y HA 0.547 5.074 4.550 -0.039 0.000 0.346 86 Y C -0.094 175.956 175.900 0.249 0.000 0.976 86 Y CA -1.352 56.936 58.100 0.314 0.000 1.044 86 Y CB 1.553 40.173 38.460 0.266 0.000 1.230 86 Y HN 0.755 nan 8.280 nan 0.000 0.455 87 c N 1.689 120.353 118.600 0.107 0.000 2.397 87 c HA 0.834 5.382 4.570 -0.038 0.000 0.343 87 c C -0.678 173.359 174.090 -0.087 0.000 1.188 87 c CA -0.629 55.465 56.329 -0.391 0.000 1.992 87 c CB 1.199 43.122 42.510 -0.978 0.000 2.358 87 c HN 0.920 nan 8.230 nan 0.000 0.518 88 Q N 1.681 121.390 119.800 -0.151 0.000 2.289 88 Q HA 0.486 4.803 4.340 -0.038 0.000 0.270 88 Q C -1.426 174.510 176.000 -0.106 0.000 1.038 88 Q CA -0.164 55.520 55.803 -0.198 0.000 0.812 88 Q CB 1.993 30.544 28.738 -0.311 0.000 1.300 88 Q HN 0.912 nan 8.270 nan 0.000 0.427 89 Q N 2.301 122.039 119.800 -0.103 0.000 2.296 89 Q HA 0.280 4.597 4.340 -0.038 0.000 0.257 89 Q C -1.218 174.803 176.000 0.036 0.000 0.942 89 Q CA -0.372 55.429 55.803 -0.003 0.000 0.939 89 Q CB 0.756 29.477 28.738 -0.029 0.000 1.198 89 Q HN 0.619 nan 8.270 nan 0.000 0.429 90 W N 4.698 125.906 121.300 -0.154 0.000 1.714 90 W HA 0.630 5.269 4.660 -0.036 0.000 0.363 90 W C -0.264 176.170 176.519 -0.142 0.000 0.724 90 W CA -0.925 56.247 57.345 -0.288 0.000 1.804 90 W CB 0.127 29.175 29.460 -0.686 0.000 1.900 90 W HN 0.890 nan 8.180 nan 0.000 0.296 91 G N 1.509 110.256 108.800 -0.090 0.000 2.695 91 G HA2 0.105 4.042 3.960 -0.038 0.000 0.213 91 G HA3 0.105 4.042 3.960 -0.038 0.000 0.213 91 G C 0.830 175.622 174.900 -0.180 0.000 1.406 91 G CA -0.537 44.486 45.100 -0.128 0.000 1.049 91 G HN 0.291 nan 8.290 nan 0.000 0.573 92 R N 0.050 120.479 120.500 -0.117 0.000 2.080 92 R HA -0.110 4.208 4.340 -0.038 0.000 0.236 92 R C -0.052 176.189 176.300 -0.097 0.000 1.137 92 R CA 1.855 57.889 56.100 -0.110 0.000 0.943 92 R CB -0.397 29.862 30.300 -0.069 0.000 0.846 92 R HN 0.630 nan 8.270 nan 0.000 0.431 93 N N -0.168 118.491 118.700 -0.068 0.000 2.576 93 N HA 0.328 5.045 4.740 -0.038 0.000 0.269 93 N C -2.872 172.610 175.510 -0.046 0.000 1.058 93 N CA -2.029 50.989 53.050 -0.053 0.000 0.860 93 N CB 1.906 40.375 38.487 -0.031 0.000 1.249 93 N HN -0.115 nan 8.380 nan 0.000 0.525 94 P HA 0.003 nan 4.420 nan 0.000 0.263 94 P C -0.470 176.768 177.300 -0.104 0.000 1.175 94 P CA 0.425 63.482 63.100 -0.072 0.000 0.761 94 P CB 0.473 32.162 31.700 -0.020 0.000 0.794 95 T N 0.428 114.894 114.554 -0.147 0.000 2.916 95 T HA 0.683 5.010 4.350 -0.038 0.000 0.292 95 T C -0.613 173.974 174.700 -0.188 0.000 1.055 95 T CA -0.609 61.442 62.100 -0.080 0.000 1.009 95 T CB 0.961 69.823 68.868 -0.009 0.000 1.118 95 T HN 0.005 nan 8.240 nan 0.000 0.497 96 F N 0.005 119.942 119.950 -0.023 0.000 2.497 96 F HA 0.725 5.230 4.527 -0.036 0.000 0.331 96 F C 1.164 176.981 175.800 0.029 0.000 1.060 96 F CA -0.521 57.468 58.000 -0.019 0.000 0.989 96 F CB 1.472 40.410 39.000 -0.104 0.000 1.245 96 F HN 0.936 nan 8.300 nan 0.000 0.486 97 G N -0.374 108.606 108.800 0.299 0.000 2.522 97 G HA2 0.418 4.355 3.960 -0.038 0.000 0.304 97 G HA3 0.418 4.355 3.960 -0.038 0.000 0.304 97 G C 0.875 175.967 174.900 0.321 0.000 1.210 97 G CA -0.324 44.911 45.100 0.225 0.000 0.960 97 G HN 0.887 nan 8.290 nan 0.000 0.497 98 G N -1.196 107.735 108.800 0.218 0.000 2.448 98 G HA2 0.407 4.344 3.960 -0.038 0.000 0.219 98 G HA3 0.407 4.344 3.960 -0.038 0.000 0.219 98 G C 1.052 176.057 174.900 0.174 0.000 1.127 98 G CA 1.144 46.364 45.100 0.200 0.000 0.766 98 G HN 2.045 nan 8.290 nan 0.000 0.552 99 G N -2.638 106.196 108.800 0.057 0.000 2.541 99 G HA2 0.304 4.241 3.960 -0.038 0.000 0.686 99 G HA3 0.304 4.241 3.960 -0.038 0.000 0.686 99 G C -0.721 174.124 174.900 -0.090 0.000 1.286 99 G CA -0.305 44.609 45.100 -0.311 0.000 0.894 99 G HN 0.779 nan 8.290 nan 0.000 0.575 100 T N 0.749 115.251 114.554 -0.086 0.000 3.172 100 T HA 0.499 4.827 4.350 -0.038 0.000 0.320 100 T C -0.429 174.284 174.700 0.022 0.000 1.085 100 T CA -0.721 61.393 62.100 0.023 0.000 1.052 100 T CB 1.863 70.797 68.868 0.111 0.000 1.107 100 T HN 0.667 nan 8.240 nan 0.000 0.458 101 K N 2.856 123.263 120.400 0.012 0.000 2.227 101 K HA 0.496 4.793 4.320 -0.038 0.000 0.280 101 K C -1.123 175.526 176.600 0.082 0.000 1.041 101 K CA -0.789 55.513 56.287 0.025 0.000 0.905 101 K CB 0.804 33.304 32.500 -0.000 0.000 1.068 101 K HN 0.364 nan 8.250 nan 0.000 0.470 102 L N 5.565 126.863 121.223 0.126 0.000 2.295 102 L HA 0.257 4.575 4.340 -0.038 0.000 0.281 102 L C -0.596 176.350 176.870 0.126 0.000 1.018 102 L CA -0.171 54.753 54.840 0.140 0.000 0.841 102 L CB 1.010 43.198 42.059 0.216 0.000 1.218 102 L HN 0.616 nan 8.230 nan 0.000 0.424 103 E N 4.677 124.956 120.200 0.132 0.000 2.248 103 E HA 0.535 4.862 4.350 -0.038 0.000 0.272 103 E C -0.430 176.252 176.600 0.137 0.000 1.008 103 E CA -0.900 55.600 56.400 0.166 0.000 0.856 103 E CB 2.044 31.905 29.700 0.269 0.000 1.120 103 E HN 0.640 nan 8.360 nan 0.000 0.397 104 I N -1.357 119.268 120.570 0.092 0.000 2.385 104 I HA 0.420 4.567 4.170 -0.038 0.000 0.294 104 I C -0.277 175.816 176.117 -0.041 0.000 0.988 104 I CA -0.963 60.352 61.300 0.024 0.000 1.265 104 I CB 1.312 39.299 38.000 -0.022 0.000 1.388 104 I HN 0.305 nan 8.210 nan 0.000 0.480 105 K N 5.174 125.538 120.400 -0.059 0.000 2.154 105 K HA 0.535 4.832 4.320 -0.038 0.000 0.264 105 K C -0.464 175.943 176.600 -0.322 0.000 1.008 105 K CA -0.510 55.675 56.287 -0.170 0.000 0.937 105 K CB 1.163 33.656 32.500 -0.012 0.000 1.002 105 K HN 0.836 nan 8.250 nan 0.000 0.469 106 R N -0.534 119.642 120.500 -0.542 0.000 2.762 106 R HA 0.541 4.859 4.340 -0.038 0.000 0.271 106 R C -1.541 174.617 176.300 -0.237 0.000 1.038 106 R CA -1.009 54.859 56.100 -0.385 0.000 0.906 106 R CB 0.510 30.546 30.300 -0.439 0.000 1.259 106 R HN 0.482 nan 8.270 nan 0.000 0.457 107 A N 0.619 123.387 122.820 -0.088 0.000 2.407 107 A HA 0.287 4.584 4.320 -0.038 0.000 0.248 107 A C -0.759 176.917 177.584 0.155 0.000 1.082 107 A CA -0.362 51.700 52.037 0.043 0.000 0.785 107 A CB -0.149 18.870 19.000 0.033 0.000 1.020 107 A HN 0.653 nan 8.150 nan 0.000 0.489 108 D N 1.789 122.327 120.400 0.230 0.000 2.376 108 D HA 0.363 4.980 4.640 -0.038 0.000 0.278 108 D C 0.511 176.970 176.300 0.265 0.000 1.384 108 D CA 1.105 55.292 54.000 0.311 0.000 1.033 108 D CB 0.112 41.049 40.800 0.230 0.000 1.102 108 D HN 0.675 nan 8.370 nan 0.000 0.530 109 A N 1.913 124.915 122.820 0.304 0.000 2.316 109 A HA 0.670 4.967 4.320 -0.038 0.000 0.284 109 A C 0.261 177.974 177.584 0.216 0.000 1.115 109 A CA -0.628 51.541 52.037 0.219 0.000 0.812 109 A CB 0.809 19.922 19.000 0.189 0.000 1.064 109 A HN 0.539 nan 8.150 nan 0.000 0.489 110 A N 3.132 126.033 122.820 0.134 0.000 2.310 110 A HA 0.718 5.015 4.320 -0.038 0.000 0.299 110 A C -2.331 175.271 177.584 0.031 0.000 1.147 110 A CA -1.707 50.369 52.037 0.065 0.000 0.818 110 A CB 0.017 19.053 19.000 0.060 0.000 1.096 110 A HN 0.677 nan 8.150 nan 0.000 0.495 111 P HA 0.171 nan 4.420 nan 0.000 0.271 111 P C -0.501 176.795 177.300 -0.007 0.000 1.216 111 P CA 0.151 63.237 63.100 -0.023 0.000 0.776 111 P CB 0.542 32.044 31.700 -0.330 0.000 0.881 112 T N 1.775 116.360 114.554 0.051 0.000 2.891 112 T HA 0.279 4.607 4.350 -0.038 0.000 0.315 112 T C 0.552 175.281 174.700 0.048 0.000 1.054 112 T CA -0.524 61.603 62.100 0.046 0.000 0.958 112 T CB -0.163 68.749 68.868 0.074 0.000 1.008 112 T HN 0.100 nan 8.240 nan 0.000 0.521 113 V N 2.904 122.815 119.914 -0.005 0.000 2.881 113 V HA 0.560 4.658 4.120 -0.038 0.000 0.303 113 V C 0.478 176.567 176.094 -0.008 0.000 1.070 113 V CA -0.413 61.873 62.300 -0.024 0.000 1.074 113 V CB 1.391 33.156 31.823 -0.097 0.000 1.012 113 V HN 0.940 nan 8.190 nan 0.000 0.482 114 S N 2.957 118.650 115.700 -0.012 0.000 2.562 114 S HA 0.556 5.003 4.470 -0.038 0.000 0.274 114 S C -0.835 173.627 174.600 -0.230 0.000 1.160 114 S CA -0.388 57.746 58.200 -0.110 0.000 0.933 114 S CB 1.624 64.828 63.200 0.007 0.000 1.100 114 S HN 0.637 nan 8.310 nan 0.000 0.468 115 I N 2.720 123.071 120.570 -0.365 0.000 2.562 115 I HA 0.686 4.833 4.170 -0.038 0.000 0.301 115 I C -1.760 174.022 176.117 -0.557 0.000 1.003 115 I CA -1.003 60.155 61.300 -0.237 0.000 1.127 115 I CB 1.006 38.991 38.000 -0.026 0.000 1.304 115 I HN 0.579 nan 8.210 nan 0.000 0.446 116 F N 7.066 127.014 119.950 -0.003 0.000 2.536 116 F HA 0.486 4.990 4.527 -0.039 0.000 0.322 116 F C -2.113 173.704 175.800 0.028 0.000 1.144 116 F CA -2.114 55.858 58.000 -0.047 0.000 0.924 116 F CB 1.370 40.284 39.000 -0.144 0.000 1.181 116 F HN 0.244 nan 8.300 nan 0.000 0.438 117 P HA 0.077 nan 4.420 nan 0.000 0.269 117 P C -2.604 174.628 177.300 -0.114 0.000 1.217 117 P CA -1.083 61.871 63.100 -0.244 0.000 0.783 117 P CB -0.117 31.125 31.700 -0.764 0.000 0.898 118 P HA -0.022 nan 4.420 nan 0.000 0.262 118 P C 0.234 177.450 177.300 -0.140 0.000 1.182 118 P CA 0.603 63.556 63.100 -0.245 0.000 0.761 118 P CB -0.006 31.377 31.700 -0.529 0.000 0.795 119 S N 1.409 117.052 115.700 -0.095 0.000 2.580 119 S HA 0.125 4.572 4.470 -0.038 0.000 0.274 119 S C 1.319 175.888 174.600 -0.051 0.000 1.329 119 S CA -0.347 57.818 58.200 -0.058 0.000 1.036 119 S CB 0.577 63.752 63.200 -0.042 0.000 0.919 119 S HN 0.366 nan 8.310 nan 0.000 0.515 120 S N 1.913 117.594 115.700 -0.031 0.000 2.381 120 S HA -0.255 4.193 4.470 -0.038 0.000 0.230 120 S C 1.691 176.280 174.600 -0.018 0.000 1.052 120 S CA 1.983 60.173 58.200 -0.017 0.000 1.068 120 S CB -0.736 62.458 63.200 -0.010 0.000 0.918 120 S HN 0.875 nan 8.310 nan 0.000 0.448 121 E N 0.947 121.134 120.200 -0.022 0.000 2.031 121 E HA -0.229 4.098 4.350 -0.038 0.000 0.193 121 E C 2.398 178.981 176.600 -0.029 0.000 0.994 121 E CA 1.160 57.547 56.400 -0.021 0.000 0.800 121 E CB -0.249 29.438 29.700 -0.021 0.000 0.752 121 E HN 0.576 nan 8.360 nan 0.000 0.447 122 Q N 0.706 120.480 119.800 -0.043 0.000 2.167 122 Q HA -0.124 4.194 4.340 -0.038 0.000 0.202 122 Q C 2.297 178.264 176.000 -0.055 0.000 0.970 122 Q CA 0.675 56.446 55.803 -0.054 0.000 0.855 122 Q CB 0.052 28.744 28.738 -0.076 0.000 0.911 122 Q HN 0.300 nan 8.270 nan 0.000 0.438 123 L N 0.395 121.586 121.223 -0.053 0.000 2.191 123 L HA -0.144 4.174 4.340 -0.038 0.000 0.212 123 L C 2.364 179.230 176.870 -0.007 0.000 1.103 123 L CA 1.582 56.406 54.840 -0.028 0.000 0.769 123 L CB -0.482 41.576 42.059 -0.002 0.000 0.908 123 L HN 0.383 nan 8.230 nan 0.000 0.438 124 T N -4.488 110.060 114.554 -0.009 0.000 3.160 124 T HA -0.039 4.288 4.350 -0.038 0.000 0.257 124 T C 1.775 176.471 174.700 -0.007 0.000 1.147 124 T CA 0.704 62.801 62.100 -0.004 0.000 1.064 124 T CB -0.107 68.759 68.868 -0.004 0.000 0.949 124 T HN 0.414 nan 8.240 nan 0.000 0.526 125 S N 0.483 116.174 115.700 -0.015 0.000 2.456 125 S HA 0.471 4.919 4.470 -0.038 0.000 0.224 125 S C 1.892 176.485 174.600 -0.011 0.000 1.035 125 S CA 0.480 58.671 58.200 -0.014 0.000 0.940 125 S CB -0.323 62.864 63.200 -0.022 0.000 0.799 125 S HN 1.113 nan 8.310 nan 0.000 0.508 126 G N -0.200 108.593 108.800 -0.012 0.000 2.183 126 G HA2 0.167 4.105 3.960 -0.038 0.000 0.168 126 G HA3 0.167 4.105 3.960 -0.038 0.000 0.168 126 G C 0.188 175.081 174.900 -0.011 0.000 1.008 126 G CA -0.297 44.801 45.100 -0.003 0.000 0.677 126 G HN 1.071 nan 8.290 nan 0.000 0.498 127 G N -0.886 107.892 108.800 -0.036 0.000 2.630 127 G HA2 0.965 4.902 3.960 -0.038 0.000 0.296 127 G HA3 0.965 4.902 3.960 -0.038 0.000 0.296 127 G C -0.637 174.191 174.900 -0.120 0.000 1.285 127 G CA -0.113 44.949 45.100 -0.062 0.000 0.958 127 G HN 1.615 nan 8.290 nan 0.000 0.479 128 A N 0.003 122.716 122.820 -0.178 0.000 2.437 128 A HA 0.767 5.064 4.320 -0.038 0.000 0.293 128 A C -0.536 176.867 177.584 -0.302 0.000 1.038 128 A CA -0.465 51.368 52.037 -0.339 0.000 0.708 128 A CB 1.594 20.236 19.000 -0.596 0.000 1.251 128 A HN 0.857 nan 8.150 nan 0.000 0.409 129 S N 0.809 116.350 115.700 -0.265 0.000 2.502 129 S HA 0.599 5.046 4.470 -0.038 0.000 0.304 129 S C -0.474 174.012 174.600 -0.190 0.000 1.097 129 S CA -0.508 57.569 58.200 -0.206 0.000 1.045 129 S CB 1.588 64.712 63.200 -0.127 0.000 1.019 129 S HN 0.736 nan 8.310 nan 0.000 0.481 130 V N 3.585 123.390 119.914 -0.181 0.000 2.347 130 V HA 0.441 4.538 4.120 -0.038 0.000 0.280 130 V C -0.040 176.116 176.094 0.103 0.000 1.021 130 V CA -0.671 61.620 62.300 -0.015 0.000 0.847 130 V CB 1.258 33.058 31.823 -0.038 0.000 0.990 130 V HN 0.632 nan 8.190 nan 0.000 0.444 131 V N 4.367 124.368 119.914 0.144 0.000 2.532 131 V HA 0.462 4.559 4.120 -0.038 0.000 0.295 131 V C -0.182 175.974 176.094 0.103 0.000 1.041 131 V CA -0.274 62.083 62.300 0.095 0.000 0.926 131 V CB 1.779 33.554 31.823 -0.079 0.000 0.992 131 V HN 1.035 nan 8.190 nan 0.000 0.457 132 c N 6.774 125.410 118.600 0.060 0.000 2.381 132 c HA 0.650 5.197 4.570 -0.038 0.000 0.328 132 c C -0.958 173.139 174.090 0.011 0.000 1.190 132 c CA -0.862 55.453 56.329 -0.023 0.000 1.369 132 c CB -0.066 42.404 42.510 -0.067 0.000 2.029 132 c HN 0.642 nan 8.230 nan 0.000 0.448 133 F N 6.205 126.262 119.950 0.178 0.000 2.410 133 F HA 0.580 5.095 4.527 -0.020 0.000 0.349 133 F C 0.062 175.892 175.800 0.051 0.000 1.117 133 F CA -1.124 56.944 58.000 0.114 0.000 1.104 133 F CB 0.994 40.089 39.000 0.158 0.000 1.122 133 F HN 0.313 nan 8.300 nan 0.000 0.483 134 L N 5.108 126.442 121.223 0.185 0.000 2.272 134 L HA 0.356 4.674 4.340 -0.038 0.000 0.284 134 L C 0.175 177.186 176.870 0.236 0.000 1.045 134 L CA -0.158 54.722 54.840 0.066 0.000 0.842 134 L CB -0.086 41.854 42.059 -0.198 0.000 1.224 134 L HN 0.460 nan 8.230 nan 0.000 0.430 135 N N 2.149 120.992 118.700 0.238 0.000 2.476 135 N HA 0.215 4.932 4.740 -0.038 0.000 0.275 135 N C -0.169 175.524 175.510 0.305 0.000 1.190 135 N CA -0.659 52.545 53.050 0.257 0.000 0.977 135 N CB 0.755 39.338 38.487 0.160 0.000 1.200 135 N HN 0.425 nan 8.380 nan 0.000 0.515 136 N N 0.100 118.925 118.700 0.208 0.000 2.650 136 N HA -0.217 4.500 4.740 -0.038 0.000 0.272 136 N C -1.399 174.224 175.510 0.187 0.000 1.058 136 N CA 0.837 53.960 53.050 0.121 0.000 0.765 136 N CB -1.503 37.031 38.487 0.078 0.000 0.902 136 N HN 0.394 nan 8.380 nan 0.000 0.551 137 F N -1.784 118.208 119.950 0.071 0.000 2.563 137 F HA 0.785 5.298 4.527 -0.023 0.000 0.316 137 F C -0.446 175.529 175.800 0.291 0.000 1.076 137 F CA -1.582 56.456 58.000 0.064 0.000 0.921 137 F CB 1.291 40.161 39.000 -0.218 0.000 1.209 137 F HN 0.035 nan 8.300 nan 0.000 0.462 138 Y N 3.118 123.600 120.300 0.304 0.000 2.512 138 Y HA 0.614 5.138 4.550 -0.043 0.000 0.348 138 Y C -2.641 173.577 175.900 0.529 0.000 0.990 138 Y CA -2.644 55.668 58.100 0.354 0.000 1.033 138 Y CB 2.671 41.242 38.460 0.185 0.000 1.259 138 Y HN 0.516 nan 8.280 nan 0.000 0.461 139 P HA -0.050 nan 4.420 nan 0.000 0.269 139 P C -0.131 177.177 177.300 0.014 0.000 1.217 139 P CA 0.092 62.957 63.100 -0.392 0.000 0.783 139 P CB 1.112 32.642 31.700 -0.284 0.000 0.898 140 K N 1.759 121.976 120.400 -0.306 0.000 2.228 140 K HA -0.181 4.117 4.320 -0.038 0.000 0.205 140 K C 0.612 177.293 176.600 0.135 0.000 1.045 140 K CA 1.451 57.514 56.287 -0.373 0.000 0.931 140 K CB -0.622 31.313 32.500 -0.942 0.000 0.727 140 K HN 0.570 nan 8.250 nan 0.000 0.458 141 D N 0.184 120.649 120.400 0.107 0.000 2.210 141 D HA 0.292 4.909 4.640 -0.038 0.000 0.249 141 D C -0.573 175.878 176.300 0.251 0.000 1.078 141 D CA -0.523 53.563 54.000 0.143 0.000 0.875 141 D CB 1.211 42.006 40.800 -0.008 0.000 1.175 141 D HN 0.071 nan 8.370 nan 0.000 0.440 142 I N 1.333 122.053 120.570 0.250 0.000 2.702 142 I HA 0.193 4.340 4.170 -0.038 0.000 0.287 142 I C -1.924 174.266 176.117 0.120 0.000 1.342 142 I CA -0.500 60.910 61.300 0.183 0.000 1.063 142 I CB 1.787 39.814 38.000 0.046 0.000 1.331 142 I HN 0.547 nan 8.210 nan 0.000 0.427 143 N N 6.394 125.127 118.700 0.055 0.000 2.430 143 N HA 0.712 5.429 4.740 -0.038 0.000 0.292 143 N C -1.796 173.701 175.510 -0.022 0.000 1.051 143 N CA -0.287 52.791 53.050 0.046 0.000 0.917 143 N CB 1.845 40.352 38.487 0.034 0.000 1.164 143 N HN 0.288 nan 8.380 nan 0.000 0.484 144 V N 3.645 123.539 119.914 -0.032 0.000 2.407 144 V HA 0.426 4.523 4.120 -0.038 0.000 0.291 144 V C -0.229 175.793 176.094 -0.120 0.000 1.018 144 V CA -0.725 61.495 62.300 -0.133 0.000 0.842 144 V CB 1.093 32.826 31.823 -0.150 0.000 0.996 144 V HN 0.655 nan 8.190 nan 0.000 0.426 145 K N 3.269 123.561 120.400 -0.179 0.000 2.316 145 K HA 0.478 4.775 4.320 -0.038 0.000 0.251 145 K C -1.472 174.991 176.600 -0.228 0.000 0.934 145 K CA -0.533 55.694 56.287 -0.100 0.000 0.802 145 K CB 2.626 35.107 32.500 -0.031 0.000 1.171 145 K HN 0.561 nan 8.250 nan 0.000 0.426 146 W N 1.651 122.929 121.300 -0.037 0.000 2.469 146 W HA 0.312 4.949 4.660 -0.040 0.000 0.320 146 W C 0.137 176.616 176.519 -0.066 0.000 1.086 146 W CA -0.518 56.799 57.345 -0.047 0.000 1.211 146 W CB 1.095 30.536 29.460 -0.031 0.000 1.298 146 W HN 0.167 nan 8.180 nan 0.000 0.525 147 K N 3.762 124.247 120.400 0.143 0.000 2.626 147 K HA 0.411 4.708 4.320 -0.038 0.000 0.223 147 K C -0.788 175.773 176.600 -0.064 0.000 0.992 147 K CA -0.340 55.955 56.287 0.014 0.000 1.024 147 K CB 0.535 33.009 32.500 -0.043 0.000 1.225 147 K HN 0.400 nan 8.250 nan 0.000 0.498 148 I N 2.297 122.789 120.570 -0.131 0.000 2.496 148 I HA -0.001 4.147 4.170 -0.038 0.000 0.285 148 I C 0.102 176.021 176.117 -0.329 0.000 1.080 148 I CA 0.054 61.095 61.300 -0.433 0.000 1.404 148 I CB 0.573 38.272 38.000 -0.503 0.000 1.403 148 I HN 0.604 nan 8.210 nan 0.000 0.539 149 D N 6.237 126.413 120.400 -0.374 0.000 3.163 149 D HA -0.164 4.453 4.640 -0.038 0.000 0.207 149 D C 0.543 176.789 176.300 -0.090 0.000 1.209 149 D CA 1.581 55.483 54.000 -0.163 0.000 0.905 149 D CB -0.363 40.448 40.800 0.018 0.000 0.832 149 D HN 1.019 nan 8.370 nan 0.000 0.387 150 G N 1.524 110.266 108.800 -0.096 0.000 2.645 150 G HA2 -0.240 3.697 3.960 -0.038 0.000 0.239 150 G HA3 -0.240 3.697 3.960 -0.038 0.000 0.239 150 G C 0.063 174.928 174.900 -0.058 0.000 1.331 150 G CA 0.045 45.109 45.100 -0.060 0.000 0.890 150 G HN 0.660 nan 8.290 nan 0.000 0.572 151 S N 0.639 116.317 115.700 -0.037 0.000 2.562 151 S HA 0.558 5.005 4.470 -0.038 0.000 0.281 151 S C 0.521 175.108 174.600 -0.021 0.000 1.333 151 S CA 1.149 59.334 58.200 -0.026 0.000 1.052 151 S CB 1.503 64.693 63.200 -0.017 0.000 0.884 151 S HN 0.792 nan 8.310 nan 0.000 0.506 152 E N 0.682 120.875 120.200 -0.012 0.000 1.081 152 E HA 0.485 4.812 4.350 -0.038 0.000 0.146 152 E C -0.337 176.275 176.600 0.020 0.000 2.229 152 E CA -0.722 55.676 56.400 -0.004 0.000 1.315 152 E CB 0.786 30.466 29.700 -0.032 0.000 1.227 152 E HN 0.515 nan 8.360 nan 0.000 0.796 153 R N -0.651 119.868 120.500 0.031 0.000 4.463 153 R HA 0.315 4.632 4.340 -0.038 0.000 0.244 153 R C -1.887 174.442 176.300 0.048 0.000 0.918 153 R CA -0.304 55.839 56.100 0.071 0.000 0.668 153 R CB 0.937 31.270 30.300 0.055 0.000 1.969 153 R HN 0.301 nan 8.270 nan 0.000 0.368 154 Q N -0.352 119.467 119.800 0.031 0.000 2.849 154 Q HA 0.183 4.500 4.340 -0.038 0.000 0.267 154 Q C -1.653 174.336 176.000 -0.018 0.000 0.957 154 Q CA -0.329 55.456 55.803 -0.030 0.000 0.856 154 Q CB 0.778 29.440 28.738 -0.127 0.000 1.740 154 Q HN 0.571 nan 8.270 nan 0.000 0.441 155 N N 0.768 119.452 118.700 -0.026 0.000 2.454 155 N HA 0.092 4.809 4.740 -0.038 0.000 0.177 155 N C 0.339 175.832 175.510 -0.028 0.000 1.049 155 N CA 0.999 54.042 53.050 -0.011 0.000 0.887 155 N CB 0.442 38.927 38.487 -0.003 0.000 1.095 155 N HN 0.644 nan 8.380 nan 0.000 0.446 156 G N 2.246 111.010 108.800 -0.060 0.000 3.541 156 G HA2 0.374 4.311 3.960 -0.038 0.000 0.253 156 G HA3 0.374 4.311 3.960 -0.038 0.000 0.253 156 G C -0.276 174.556 174.900 -0.113 0.000 1.017 156 G CA -0.232 44.827 45.100 -0.069 0.000 1.832 156 G HN 0.038 nan 8.290 nan 0.000 0.649 157 V N 1.053 120.914 119.914 -0.089 0.000 2.617 157 V HA 0.501 4.599 4.120 -0.038 0.000 0.298 157 V C 0.122 176.207 176.094 -0.014 0.000 1.048 157 V CA -0.612 61.628 62.300 -0.100 0.000 0.964 157 V CB 1.914 33.713 31.823 -0.039 0.000 1.004 157 V HN 0.312 nan 8.190 nan 0.000 0.466 158 L N 4.208 125.432 121.223 0.001 0.000 2.457 158 L HA 0.488 4.805 4.340 -0.038 0.000 0.266 158 L C -0.548 176.348 176.870 0.042 0.000 0.979 158 L CA -0.462 54.398 54.840 0.033 0.000 0.857 158 L CB 1.673 43.745 42.059 0.021 0.000 1.213 158 L HN 0.591 nan 8.230 nan 0.000 0.418 159 N N 1.237 119.960 118.700 0.038 0.000 2.458 159 N HA 0.580 5.298 4.740 -0.038 0.000 0.271 159 N C -0.632 174.849 175.510 -0.048 0.000 1.210 159 N CA -0.260 52.737 53.050 -0.088 0.000 0.978 159 N CB 1.995 40.344 38.487 -0.230 0.000 1.206 159 N HN 0.418 nan 8.380 nan 0.000 0.536 160 S N -0.498 115.083 115.700 -0.198 0.000 2.560 160 S HA 0.403 4.850 4.470 -0.038 0.000 0.283 160 S C -1.882 172.717 174.600 -0.002 0.000 1.141 160 S CA -0.730 57.522 58.200 0.086 0.000 0.902 160 S CB 0.370 63.624 63.200 0.090 0.000 1.104 160 S HN 0.408 nan 8.310 nan 0.000 0.454 161 W N 2.462 123.829 121.300 0.112 0.000 2.655 161 W HA 0.481 5.113 4.660 -0.047 0.000 0.358 161 W C 0.355 176.937 176.519 0.105 0.000 1.100 161 W CA -0.812 56.615 57.345 0.136 0.000 1.195 161 W CB 1.802 31.335 29.460 0.122 0.000 1.403 161 W HN 0.735 nan 8.180 nan 0.000 0.589 162 T N -1.432 113.327 114.554 0.342 0.000 2.936 162 T HA 0.251 4.579 4.350 -0.038 0.000 0.282 162 T C -0.509 174.353 174.700 0.270 0.000 1.003 162 T CA -0.680 61.547 62.100 0.212 0.000 1.005 162 T CB 1.752 70.682 68.868 0.104 0.000 1.097 162 T HN 0.143 nan 8.240 nan 0.000 0.532 163 D N 0.245 120.745 120.400 0.168 0.000 2.361 163 D HA 0.118 4.736 4.640 -0.038 0.000 0.239 163 D C 0.259 176.599 176.300 0.068 0.000 1.200 163 D CA -0.025 54.071 54.000 0.160 0.000 0.915 163 D CB 0.484 41.329 40.800 0.075 0.000 1.170 163 D HN 0.593 nan 8.370 nan 0.000 0.444 164 Q N 1.482 121.277 119.800 -0.009 0.000 2.242 164 Q HA -0.077 4.240 4.340 -0.038 0.000 0.284 164 Q C 0.332 176.203 176.000 -0.216 0.000 1.130 164 Q CA -0.165 55.398 55.803 -0.401 0.000 0.940 164 Q CB 0.526 29.102 28.738 -0.270 0.000 1.146 164 Q HN 0.507 nan 8.270 nan 0.000 0.388 165 D N 3.044 123.311 120.400 -0.221 0.000 2.984 165 D HA -0.425 4.193 4.640 -0.038 0.000 0.266 165 D C 0.723 176.972 176.300 -0.086 0.000 1.083 165 D CA 3.862 57.786 54.000 -0.127 0.000 0.985 165 D CB 0.087 40.809 40.800 -0.129 0.000 1.137 165 D HN 0.915 nan 8.370 nan 0.000 0.495 166 S N -3.959 111.689 115.700 -0.086 0.000 1.213 166 S HA -0.180 4.268 4.470 -0.038 0.000 0.253 166 S C 0.865 175.433 174.600 -0.053 0.000 0.584 166 S CA 0.510 58.675 58.200 -0.058 0.000 0.965 166 S CB -1.605 61.572 63.200 -0.037 0.000 0.888 166 S HN 0.352 nan 8.310 nan 0.000 0.486 167 K N 2.778 123.148 120.400 -0.050 0.000 2.790 167 K HA 0.582 4.879 4.320 -0.038 0.000 0.229 167 K C -0.179 176.391 176.600 -0.050 0.000 1.040 167 K CA 0.654 56.916 56.287 -0.042 0.000 1.211 167 K CB -0.130 32.351 32.500 -0.032 0.000 1.002 167 K HN 0.605 nan 8.250 nan 0.000 0.479 168 D N -2.147 118.212 120.400 -0.068 0.000 2.940 168 D HA 0.045 4.662 4.640 -0.038 0.000 0.304 168 D C -1.427 174.800 176.300 -0.122 0.000 1.255 168 D CA -0.524 53.424 54.000 -0.086 0.000 0.734 168 D CB 0.600 41.352 40.800 -0.081 0.000 1.261 168 D HN -0.182 nan 8.370 nan 0.000 0.436 169 S N 0.707 116.310 115.700 -0.163 0.000 2.060 169 S HA 0.496 4.944 4.470 -0.038 0.000 0.156 169 S C -0.723 173.711 174.600 -0.275 0.000 1.690 169 S CA -0.610 57.457 58.200 -0.222 0.000 1.238 169 S CB 0.498 63.572 63.200 -0.211 0.000 1.150 169 S HN 0.461 nan 8.310 nan 0.000 0.437 170 T N 0.071 114.446 114.554 -0.298 0.000 2.944 170 T HA 0.720 5.047 4.350 -0.038 0.000 0.284 170 T C -0.721 173.566 174.700 -0.687 0.000 1.010 170 T CA -0.574 61.336 62.100 -0.316 0.000 1.025 170 T CB 0.859 69.628 68.868 -0.165 0.000 1.079 170 T HN 0.258 nan 8.240 nan 0.000 0.516 171 Y N -0.354 119.739 120.300 -0.344 0.000 2.567 171 Y HA 0.684 5.226 4.550 -0.012 0.000 0.333 171 Y C 0.465 175.944 175.900 -0.701 0.000 1.106 171 Y CA -1.047 56.735 58.100 -0.530 0.000 1.157 171 Y CB 2.354 40.380 38.460 -0.724 0.000 1.277 171 Y HN 0.717 nan 8.280 nan 0.000 0.490 172 S N 2.036 117.681 115.700 -0.091 0.000 2.566 172 S HA 0.524 4.972 4.470 -0.038 0.000 0.273 172 S C -1.241 173.547 174.600 0.312 0.000 1.157 172 S CA -0.783 57.551 58.200 0.224 0.000 0.938 172 S CB 1.306 64.569 63.200 0.105 0.000 1.087 172 S HN 0.617 nan 8.310 nan 0.000 0.474 173 M N 2.272 122.086 119.600 0.356 0.000 2.598 173 M HA 0.632 5.090 4.480 -0.038 0.000 0.317 173 M C -0.918 175.388 176.300 0.010 0.000 1.179 173 M CA -0.386 54.896 55.300 -0.030 0.000 0.936 173 M CB 2.037 34.478 32.600 -0.266 0.000 1.713 173 M HN 0.615 nan 8.290 nan 0.000 0.460 174 S N 1.263 116.940 115.700 -0.040 0.000 2.521 174 S HA 0.662 5.110 4.470 -0.038 0.000 0.295 174 S C -1.395 173.229 174.600 0.040 0.000 1.098 174 S CA -0.481 57.812 58.200 0.154 0.000 0.999 174 S CB 1.736 65.053 63.200 0.194 0.000 1.034 174 S HN 0.700 nan 8.310 nan 0.000 0.483 175 S N 2.446 118.227 115.700 0.135 0.000 2.538 175 S HA 0.768 5.215 4.470 -0.038 0.000 0.288 175 S C -1.256 173.539 174.600 0.324 0.000 1.108 175 S CA -0.342 57.982 58.200 0.207 0.000 0.971 175 S CB 1.492 64.832 63.200 0.232 0.000 1.041 175 S HN 0.696 nan 8.310 nan 0.000 0.483 176 T N 4.287 118.957 114.554 0.193 0.000 2.881 176 T HA 0.474 4.801 4.350 -0.038 0.000 0.290 176 T C -1.335 173.209 174.700 -0.260 0.000 1.000 176 T CA -0.392 61.723 62.100 0.025 0.000 0.978 176 T CB 1.255 70.128 68.868 0.009 0.000 0.997 176 T HN 0.509 nan 8.240 nan 0.000 0.443 177 L N 3.494 124.384 121.223 -0.555 0.000 2.276 177 L HA 0.543 4.861 4.340 -0.038 0.000 0.286 177 L C -0.204 176.431 176.870 -0.391 0.000 1.024 177 L CA 0.113 54.508 54.840 -0.743 0.000 0.826 177 L CB 1.049 42.347 42.059 -1.269 0.000 1.211 177 L HN 0.599 nan 8.230 nan 0.000 0.422 178 T N 6.029 120.427 114.554 -0.260 0.000 2.758 178 T HA 0.547 4.875 4.350 -0.038 0.000 0.285 178 T C -0.278 174.337 174.700 -0.143 0.000 0.981 178 T CA -0.296 61.695 62.100 -0.181 0.000 0.965 178 T CB 0.627 69.422 68.868 -0.122 0.000 0.927 178 T HN 0.338 nan 8.240 nan 0.000 0.448 179 L N 2.904 124.046 121.223 -0.135 0.000 2.322 179 L HA 0.592 4.909 4.340 -0.038 0.000 0.269 179 L C 1.015 177.860 176.870 -0.042 0.000 1.012 179 L CA -1.079 53.725 54.840 -0.060 0.000 0.815 179 L CB 2.110 44.162 42.059 -0.010 0.000 1.295 179 L HN 0.668 nan 8.230 nan 0.000 0.438 180 T N -2.437 112.125 114.554 0.014 0.000 2.904 180 T HA 0.147 4.474 4.350 -0.038 0.000 0.290 180 T C 0.830 175.568 174.700 0.064 0.000 1.018 180 T CA -0.647 61.467 62.100 0.023 0.000 1.075 180 T CB 1.734 70.622 68.868 0.033 0.000 0.986 180 T HN 0.659 nan 8.240 nan 0.000 0.523 181 K N 0.704 121.138 120.400 0.056 0.000 2.063 181 K HA -0.205 4.093 4.320 -0.038 0.000 0.208 181 K C 1.655 178.357 176.600 0.170 0.000 1.048 181 K CA 2.036 58.390 56.287 0.111 0.000 0.928 181 K CB -0.276 32.269 32.500 0.074 0.000 0.713 181 K HN 0.813 nan 8.250 nan 0.000 0.442 182 D N -0.130 120.341 120.400 0.118 0.000 2.323 182 D HA -0.090 4.528 4.640 -0.038 0.000 0.209 182 D C 1.654 178.037 176.300 0.139 0.000 0.973 182 D CA 0.520 54.587 54.000 0.111 0.000 0.874 182 D CB 0.260 41.100 40.800 0.066 0.000 0.930 182 D HN 0.302 nan 8.370 nan 0.000 0.521 183 E N -1.264 119.037 120.200 0.168 0.000 2.208 183 E HA -0.195 4.132 4.350 -0.038 0.000 0.193 183 E C 1.334 178.159 176.600 0.374 0.000 0.988 183 E CA 0.374 56.909 56.400 0.225 0.000 0.828 183 E CB -0.036 29.772 29.700 0.180 0.000 0.763 183 E HN 0.376 nan 8.360 nan 0.000 0.478 184 Y N 2.407 122.815 120.300 0.180 0.000 2.070 184 Y HA -0.202 4.326 4.550 -0.037 0.000 0.279 184 Y C 1.890 177.940 175.900 0.250 0.000 1.134 184 Y CA 2.261 60.488 58.100 0.212 0.000 1.113 184 Y CB -0.407 38.098 38.460 0.075 0.000 0.981 184 Y HN 0.113 nan 8.280 nan 0.000 0.487 185 E N -0.174 120.083 120.200 0.095 0.000 2.516 185 E HA -0.128 4.199 4.350 -0.038 0.000 0.199 185 E C 1.715 178.304 176.600 -0.017 0.000 1.069 185 E CA 0.431 56.805 56.400 -0.044 0.000 0.876 185 E CB -0.362 29.351 29.700 0.022 0.000 0.843 185 E HN 0.372 nan 8.360 nan 0.000 0.530 186 R N 0.110 120.623 120.500 0.021 0.000 2.388 186 R HA 0.110 4.428 4.340 -0.038 0.000 0.247 186 R C 0.221 176.356 176.300 -0.276 0.000 0.931 186 R CA 0.031 56.072 56.100 -0.099 0.000 1.082 186 R CB 0.218 30.467 30.300 -0.084 0.000 1.135 186 R HN 0.282 nan 8.270 nan 0.000 0.525 187 H N -2.057 117.000 119.070 -0.022 0.000 4.003 187 H HA 0.319 4.853 4.556 -0.037 0.000 0.368 187 H C 0.244 175.533 175.328 -0.065 0.000 1.587 187 H CA -0.542 55.472 56.048 -0.058 0.000 1.281 187 H CB 1.169 30.886 29.762 -0.074 0.000 1.104 187 H HN -0.040 nan 8.280 nan 0.000 0.776 188 N N -0.482 118.254 118.700 0.060 0.000 2.666 188 N HA -0.087 4.630 4.740 -0.038 0.000 0.369 188 N C -0.722 174.810 175.510 0.037 0.000 0.609 188 N CA 0.700 53.789 53.050 0.065 0.000 1.718 188 N CB -0.108 38.391 38.487 0.020 0.000 1.155 188 N HN 0.390 nan 8.380 nan 0.000 1.821 189 S N 0.581 116.206 115.700 -0.124 0.000 2.548 189 S HA 0.571 5.018 4.470 -0.038 0.000 0.277 189 S C -0.914 173.399 174.600 -0.479 0.000 1.315 189 S CA -0.201 57.900 58.200 -0.165 0.000 1.050 189 S CB 0.708 63.838 63.200 -0.117 0.000 0.918 189 S HN 0.322 nan 8.310 nan 0.000 0.497 190 Y N 0.385 120.459 120.300 -0.376 0.000 2.373 190 Y HA 0.496 5.023 4.550 -0.038 0.000 0.336 190 Y C 0.287 175.979 175.900 -0.347 0.000 0.979 190 Y CA -0.589 57.275 58.100 -0.394 0.000 1.080 190 Y CB 2.470 40.499 38.460 -0.717 0.000 1.190 190 Y HN 0.706 nan 8.280 nan 0.000 0.446 191 T N 1.961 116.474 114.554 -0.069 0.000 2.876 191 T HA 0.351 4.678 4.350 -0.038 0.000 0.289 191 T C -1.393 173.135 174.700 -0.287 0.000 1.014 191 T CA -0.608 61.401 62.100 -0.152 0.000 0.986 191 T CB 1.485 70.274 68.868 -0.131 0.000 1.021 191 T HN 0.697 nan 8.240 nan 0.000 0.458 192 c N 4.625 122.974 118.600 -0.418 0.000 2.293 192 c HA 0.615 5.163 4.570 -0.038 0.000 0.323 192 c C -0.248 173.593 174.090 -0.415 0.000 1.240 192 c CA -0.515 55.402 56.329 -0.687 0.000 1.497 192 c CB -1.254 40.856 42.510 -0.666 0.000 2.171 192 c HN 0.997 nan 8.230 nan 0.000 0.465 193 E N 4.822 124.800 120.200 -0.371 0.000 2.199 193 E HA 0.719 5.047 4.350 -0.038 0.000 0.265 193 E C -0.871 175.596 176.600 -0.221 0.000 0.882 193 E CA -0.589 55.671 56.400 -0.234 0.000 0.759 193 E CB 1.807 31.411 29.700 -0.161 0.000 1.148 193 E HN 0.699 nan 8.360 nan 0.000 0.412 194 A N 2.743 125.454 122.820 -0.182 0.000 2.324 194 A HA 0.604 4.902 4.320 -0.038 0.000 0.330 194 A C -0.264 177.263 177.584 -0.095 0.000 1.165 194 A CA -0.726 51.214 52.037 -0.162 0.000 0.813 194 A CB 1.212 20.096 19.000 -0.195 0.000 1.197 194 A HN 0.672 nan 8.150 nan 0.000 0.484 195 T N 0.626 115.144 114.554 -0.060 0.000 2.791 195 T HA 0.587 4.914 4.350 -0.038 0.000 0.288 195 T C -0.548 174.177 174.700 0.042 0.000 0.999 195 T CA -0.364 61.727 62.100 -0.015 0.000 0.952 195 T CB 0.648 69.506 68.868 -0.018 0.000 0.938 195 T HN 0.736 nan 8.240 nan 0.000 0.444 196 H N 1.600 120.637 119.070 -0.055 0.000 2.834 196 H HA 0.399 4.934 4.556 -0.036 0.000 0.369 196 H C 0.784 176.114 175.328 0.004 0.000 1.174 196 H CA -0.863 55.168 56.048 -0.030 0.000 1.165 196 H CB 2.414 32.156 29.762 -0.033 0.000 1.820 196 H HN 0.656 nan 8.280 nan 0.000 0.558 197 K N 0.751 120.945 120.400 -0.342 0.000 2.103 197 K HA -0.097 4.201 4.320 -0.038 0.000 0.207 197 K C 1.042 177.637 176.600 -0.007 0.000 1.048 197 K CA 1.960 58.146 56.287 -0.169 0.000 0.930 197 K CB -0.067 32.299 32.500 -0.223 0.000 0.716 197 K HN 0.559 nan 8.250 nan 0.000 0.444 198 T N -0.279 114.344 114.554 0.116 0.000 3.139 198 T HA -0.034 4.293 4.350 -0.038 0.000 0.267 198 T C 0.505 175.269 174.700 0.106 0.000 1.164 198 T CA 0.435 62.632 62.100 0.162 0.000 1.075 198 T CB -0.020 69.019 68.868 0.286 0.000 0.904 198 T HN 0.017 nan 8.240 nan 0.000 0.540 199 S N -0.657 115.092 115.700 0.082 0.000 2.603 199 S HA 0.316 4.764 4.470 -0.038 0.000 0.274 199 S C 1.021 175.636 174.600 0.026 0.000 1.168 199 S CA -0.697 57.532 58.200 0.048 0.000 0.963 199 S CB 1.401 64.627 63.200 0.043 0.000 1.078 199 S HN 0.148 nan 8.310 nan 0.000 0.477 200 T N 2.542 117.106 114.554 0.017 0.000 2.624 200 T HA -0.097 4.230 4.350 -0.038 0.000 0.268 200 T C 0.937 175.638 174.700 0.001 0.000 1.041 200 T CA 1.875 63.980 62.100 0.007 0.000 1.159 200 T CB -0.336 68.536 68.868 0.008 0.000 0.863 200 T HN 0.806 nan 8.240 nan 0.000 0.434 201 S N 1.496 117.196 115.700 0.000 0.000 2.501 201 S HA 0.573 5.020 4.470 -0.038 0.000 0.301 201 S C -3.062 171.531 174.600 -0.013 0.000 1.096 201 S CA -1.990 56.205 58.200 -0.008 0.000 1.063 201 S CB 1.547 64.742 63.200 -0.009 0.000 1.042 201 S HN -0.017 nan 8.310 nan 0.000 0.494 202 P HA 0.167 nan 4.420 nan 0.000 0.265 202 P C -0.812 176.460 177.300 -0.047 0.000 1.187 202 P CA -0.179 62.897 63.100 -0.040 0.000 0.766 202 P CB 0.073 31.740 31.700 -0.055 0.000 0.820 203 I N 3.006 123.540 120.570 -0.060 0.000 2.441 203 I HA 0.183 4.330 4.170 -0.038 0.000 0.287 203 I C 0.568 176.628 176.117 -0.096 0.000 1.049 203 I CA -0.059 61.200 61.300 -0.069 0.000 1.381 203 I CB 0.639 38.592 38.000 -0.078 0.000 1.409 203 I HN 0.134 nan 8.210 nan 0.000 0.523 204 V N 3.534 123.393 119.914 -0.091 0.000 3.001 204 V HA 0.801 4.898 4.120 -0.038 0.000 0.314 204 V C -0.683 175.348 176.094 -0.105 0.000 1.099 204 V CA -0.827 61.405 62.300 -0.114 0.000 0.989 204 V CB 2.321 34.085 31.823 -0.099 0.000 1.040 204 V HN 0.542 nan 8.190 nan 0.000 0.434 205 K N 1.942 122.265 120.400 -0.129 0.000 2.535 205 K HA 0.716 5.014 4.320 -0.038 0.000 0.250 205 K C -1.126 175.412 176.600 -0.104 0.000 0.948 205 K CA -0.235 55.988 56.287 -0.106 0.000 0.796 205 K CB 2.129 34.554 32.500 -0.125 0.000 1.216 205 K HN 1.017 nan 8.250 nan 0.000 0.432 206 S N 2.017 117.685 115.700 -0.053 0.000 2.634 206 S HA 0.821 5.269 4.470 -0.038 0.000 0.296 206 S C -0.671 173.974 174.600 0.074 0.000 1.104 206 S CA -0.855 57.314 58.200 -0.052 0.000 0.920 206 S CB 1.230 64.402 63.200 -0.048 0.000 1.111 206 S HN 0.502 nan 8.310 nan 0.000 0.493 207 F N -0.272 119.722 119.950 0.074 0.000 2.824 207 F HA 0.776 5.279 4.527 -0.039 0.000 0.330 207 F C -0.091 175.782 175.800 0.121 0.000 1.175 207 F CA -1.174 56.871 58.000 0.074 0.000 0.974 207 F CB 0.698 39.740 39.000 0.070 0.000 1.430 207 F HN 0.487 nan 8.300 nan 0.000 0.507 208 N N -1.539 117.533 118.700 0.620 0.000 2.209 208 N HA 0.210 4.927 4.740 -0.038 0.000 0.249 208 N C -0.687 175.033 175.510 0.350 0.000 1.146 208 N CA -0.343 52.933 53.050 0.378 0.000 0.800 208 N CB 0.562 39.153 38.487 0.173 0.000 1.521 208 N HN 0.397 nan 8.380 nan 0.000 0.498 209 R N 2.200 122.855 120.500 0.258 0.000 2.419 209 R HA 0.165 4.483 4.340 -0.038 0.000 0.305 209 R C 0.239 176.584 176.300 0.077 0.000 1.242 209 R CA -0.106 56.067 56.100 0.122 0.000 1.105 209 R CB -0.080 30.251 30.300 0.052 0.000 1.116 209 R HN 0.360 nan 8.270 nan 0.000 0.523 210 N N 0.973 119.699 118.700 0.043 0.000 2.424 210 N HA -0.103 4.615 4.740 -0.038 0.000 0.178 210 N C -0.058 175.389 175.510 -0.105 0.000 1.060 210 N CA 0.511 53.445 53.050 -0.193 0.000 0.901 210 N CB 0.357 38.504 38.487 -0.566 0.000 0.979 210 N HN 0.447 nan 8.380 nan 0.000 0.451 211 E N -0.378 119.800 120.200 -0.036 0.000 2.334 211 E HA 0.721 5.049 4.350 -0.038 0.000 0.256 211 E C -0.624 175.977 176.600 0.001 0.000 0.958 211 E CA -1.012 55.378 56.400 -0.017 0.000 0.821 211 E CB 1.299 30.991 29.700 -0.013 0.000 1.269 211 E HN 0.236 nan 8.360 nan 0.000 0.413 212 C N 0.000 119.301 119.300 0.001 0.000 2.653 212 C HA 0.000 4.437 4.460 -0.038 0.000 0.325 212 C CA 0.000 59.021 59.018 0.004 0.000 1.963 212 C CB 0.000 27.742 27.740 0.004 0.000 2.134 212 C HN 0.000 nan 8.230 nan 0.000 0.568