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 1fbi_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQTTSS LSASLGDRVT IScRASQDIS NYLNWYQKKP DGTVKLLIYY DATA SEQUENCE TSRLHSGVPS RFSGSGSGTD YSLTIRNLEQ EDIATYFcQQ GYTLPYTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNEC 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 0.000 176.312 176.300 0.020 0.000 2.045 1 D CA 0.000 54.007 54.000 0.012 0.000 0.868 1 D CB 0.000 40.806 40.800 0.010 0.000 0.688 2 I N 1.468 122.053 120.570 0.025 0.000 2.396 2 I HA 0.011 3.855 4.170 -0.544 0.000 0.289 2 I C 0.269 176.403 176.117 0.029 0.000 1.056 2 I CA -0.160 61.157 61.300 0.028 0.000 1.365 2 I CB 0.494 38.516 38.000 0.035 0.000 1.407 2 I HN -0.031 nan 8.210 nan 0.000 0.509 3 Q N 7.281 127.099 119.800 0.030 0.000 2.307 3 Q HA 0.296 4.309 4.340 -0.544 0.000 0.259 3 Q C -0.515 175.511 176.000 0.044 0.000 0.998 3 Q CA -0.076 55.750 55.803 0.039 0.000 0.923 3 Q CB 1.360 30.120 28.738 0.036 0.000 1.196 3 Q HN 0.444 nan 8.270 nan 0.000 0.416 4 M N 2.934 122.566 119.600 0.054 0.000 2.055 4 M HA 0.186 4.340 4.480 -0.544 0.000 0.347 4 M C 0.008 176.357 176.300 0.083 0.000 1.123 4 M CA -0.384 54.952 55.300 0.059 0.000 1.035 4 M CB 0.456 33.086 32.600 0.050 0.000 1.484 4 M HN 0.381 nan 8.290 nan 0.000 0.428 5 T N 1.534 116.134 114.554 0.078 0.000 2.824 5 T HA 0.656 4.679 4.350 -0.544 0.000 0.280 5 T C -0.244 174.517 174.700 0.102 0.000 0.995 5 T CA -0.812 61.339 62.100 0.084 0.000 1.009 5 T CB 1.755 70.661 68.868 0.065 0.000 0.955 5 T HN 0.613 nan 8.240 nan 0.000 0.452 6 Q N 1.932 121.799 119.800 0.110 0.000 2.339 6 Q HA 0.293 4.307 4.340 -0.544 0.000 0.268 6 Q C 1.012 177.066 176.000 0.089 0.000 1.027 6 Q CA -0.686 55.194 55.803 0.127 0.000 0.759 6 Q CB 1.829 30.663 28.738 0.160 0.000 1.244 6 Q HN 1.006 nan 8.270 nan 0.000 0.464 7 T N -2.053 112.547 114.554 0.076 0.000 2.915 7 T HA -0.069 3.954 4.350 -0.544 0.000 0.269 7 T C 0.840 175.563 174.700 0.038 0.000 1.071 7 T CA 0.759 62.889 62.100 0.050 0.000 1.132 7 T CB -0.087 68.806 68.868 0.042 0.000 0.878 7 T HN 0.441 nan 8.240 nan 0.000 0.479 8 T N 1.704 116.284 114.554 0.044 0.000 2.788 8 T HA 0.485 4.508 4.350 -0.544 0.000 0.296 8 T C 0.840 175.552 174.700 0.020 0.000 1.009 8 T CA -0.722 61.394 62.100 0.026 0.000 0.949 8 T CB 1.672 70.557 68.868 0.027 0.000 0.946 8 T HN 0.099 nan 8.240 nan 0.000 0.453 9 S N 2.124 117.823 115.700 -0.000 0.000 2.428 9 S HA 0.070 4.213 4.470 -0.544 0.000 0.230 9 S C 1.041 175.621 174.600 -0.035 0.000 1.014 9 S CA 0.186 58.375 58.200 -0.018 0.000 0.957 9 S CB 0.143 63.325 63.200 -0.030 0.000 0.784 9 S HN 0.656 nan 8.310 nan 0.000 0.499 10 S N 0.238 115.919 115.700 -0.031 0.000 2.540 10 S HA 0.694 4.837 4.470 -0.544 0.000 0.275 10 S C -1.748 172.846 174.600 -0.010 0.000 1.123 10 S CA -0.630 57.551 58.200 -0.031 0.000 0.907 10 S CB 1.198 64.367 63.200 -0.053 0.000 1.081 10 S HN 0.133 nan 8.310 nan 0.000 0.476 11 L N 3.446 124.673 121.223 0.006 0.000 2.445 11 L HA 0.744 4.758 4.340 -0.544 0.000 0.262 11 L C -0.875 176.015 176.870 0.033 0.000 0.974 11 L CA -0.264 54.588 54.840 0.020 0.000 0.822 11 L CB 2.161 44.238 42.059 0.030 0.000 1.339 11 L HN 0.917 nan 8.230 nan 0.000 0.409 12 S N 2.248 117.973 115.700 0.042 0.000 2.568 12 S HA 1.044 5.187 4.470 -0.544 0.000 0.293 12 S C -0.605 174.025 174.600 0.050 0.000 1.089 12 S CA -0.251 57.986 58.200 0.062 0.000 0.945 12 S CB 2.696 65.960 63.200 0.106 0.000 1.077 12 S HN 1.161 nan 8.310 nan 0.000 0.485 13 A N 0.995 123.842 122.820 0.044 0.000 2.483 13 A HA 0.823 4.816 4.320 -0.544 0.000 0.294 13 A C -0.919 176.674 177.584 0.015 0.000 1.077 13 A CA -0.860 51.191 52.037 0.024 0.000 0.633 13 A CB 0.575 19.581 19.000 0.009 0.000 1.318 13 A HN 0.873 nan 8.150 nan 0.000 0.455 14 S N -0.381 115.319 115.700 0.000 0.000 2.578 14 S HA 0.544 4.687 4.470 -0.544 0.000 0.301 14 S C -0.426 174.164 174.600 -0.017 0.000 1.091 14 S CA -0.577 57.617 58.200 -0.009 0.000 1.032 14 S CB 1.061 64.252 63.200 -0.015 0.000 1.064 14 S HN 0.611 nan 8.310 nan 0.000 0.508 15 L N 3.096 124.307 121.223 -0.019 0.000 2.985 15 L HA 0.203 4.216 4.340 -0.544 0.000 0.292 15 L C 1.381 178.234 176.870 -0.028 0.000 1.329 15 L CA 0.986 55.812 54.840 -0.022 0.000 1.201 15 L CB -1.476 40.571 42.059 -0.020 0.000 1.455 15 L HN 1.081 nan 8.230 nan 0.000 0.432 16 G N -0.993 107.786 108.800 -0.035 0.000 3.732 16 G HA2 0.044 3.677 3.960 -0.544 0.000 0.220 16 G HA3 0.044 3.677 3.960 -0.544 0.000 0.220 16 G C -0.069 174.806 174.900 -0.043 0.000 0.903 16 G CA -0.164 44.913 45.100 -0.039 0.000 0.896 16 G HN 0.644 nan 8.290 nan 0.000 0.685 17 D N -0.061 120.314 120.400 -0.041 0.000 2.332 17 D HA 0.909 5.222 4.640 -0.544 0.000 0.252 17 D C 0.277 176.542 176.300 -0.059 0.000 1.050 17 D CA 0.434 54.409 54.000 -0.041 0.000 0.970 17 D CB 0.612 41.395 40.800 -0.028 0.000 1.141 17 D HN 1.016 nan 8.370 nan 0.000 0.485 18 R N -0.354 120.109 120.500 -0.061 0.000 2.357 18 R HA 0.653 4.667 4.340 -0.544 0.000 0.296 18 R C -0.387 175.869 176.300 -0.073 0.000 1.052 18 R CA -0.418 55.632 56.100 -0.082 0.000 0.988 18 R CB 0.423 30.676 30.300 -0.078 0.000 1.025 18 R HN 0.728 nan 8.270 nan 0.000 0.469 19 V N 1.610 121.467 119.914 -0.095 0.000 2.628 19 V HA 0.637 4.430 4.120 -0.544 0.000 0.306 19 V C 0.010 176.042 176.094 -0.105 0.000 1.045 19 V CA -0.702 61.554 62.300 -0.073 0.000 0.905 19 V CB 2.438 34.235 31.823 -0.044 0.000 0.997 19 V HN 0.923 nan 8.190 nan 0.000 0.436 20 T N 5.311 119.819 114.554 -0.078 0.000 2.934 20 T HA 0.551 4.575 4.350 -0.544 0.000 0.328 20 T C -0.440 174.218 174.700 -0.070 0.000 1.068 20 T CA -0.150 61.894 62.100 -0.093 0.000 1.018 20 T CB 0.404 69.237 68.868 -0.059 0.000 1.009 20 T HN 0.316 nan 8.240 nan 0.000 0.471 21 I N 3.066 123.553 120.570 -0.138 0.000 2.371 21 I HA 0.275 4.118 4.170 -0.544 0.000 0.290 21 I C 0.910 177.062 176.117 0.060 0.000 1.028 21 I CA 0.137 61.398 61.300 -0.064 0.000 1.345 21 I CB 0.916 38.830 38.000 -0.143 0.000 1.407 21 I HN 0.484 nan 8.210 nan 0.000 0.501 22 S N 4.295 120.100 115.700 0.174 0.000 2.669 22 S HA 0.646 4.789 4.470 -0.544 0.000 0.270 22 S C -0.482 174.361 174.600 0.406 0.000 1.225 22 S CA -0.673 57.684 58.200 0.261 0.000 0.991 22 S CB 1.589 64.879 63.200 0.150 0.000 0.987 22 S HN 0.792 nan 8.310 nan 0.000 0.552 23 c N 1.804 120.609 118.600 0.343 0.000 3.018 23 c HA 0.587 4.830 4.570 -0.544 0.000 0.413 23 c C -1.035 173.172 174.090 0.194 0.000 1.015 23 c CA -0.515 55.955 56.329 0.236 0.000 1.233 23 c CB 0.322 42.878 42.510 0.078 0.000 1.630 23 c HN 1.042 nan 8.230 nan 0.000 0.532 24 R N 4.402 124.982 120.500 0.134 0.000 2.451 24 R HA 0.742 4.756 4.340 -0.544 0.000 0.307 24 R C -0.161 176.194 176.300 0.091 0.000 0.965 24 R CA -0.009 56.154 56.100 0.105 0.000 0.865 24 R CB 1.557 31.892 30.300 0.057 0.000 1.174 24 R HN 0.965 nan 8.270 nan 0.000 0.455 25 A N 2.271 125.160 122.820 0.115 0.000 2.286 25 A HA 0.324 4.317 4.320 -0.544 0.000 0.286 25 A C 0.822 178.433 177.584 0.045 0.000 1.097 25 A CA -0.494 51.591 52.037 0.079 0.000 0.821 25 A CB 1.042 20.100 19.000 0.098 0.000 1.076 25 A HN 0.920 nan 8.150 nan 0.000 0.490 26 S N 0.081 115.798 115.700 0.029 0.000 2.368 26 S HA -0.087 4.057 4.470 -0.544 0.000 0.225 26 S C 0.864 175.462 174.600 -0.003 0.000 1.030 26 S CA 1.541 59.749 58.200 0.013 0.000 0.999 26 S CB -0.398 62.811 63.200 0.015 0.000 0.844 26 S HN 0.874 nan 8.310 nan 0.000 0.459 27 Q N 0.545 120.334 119.800 -0.017 0.000 2.484 27 Q HA 0.455 4.468 4.340 -0.544 0.000 0.285 27 Q C -1.734 174.214 176.000 -0.087 0.000 1.097 27 Q CA -1.004 54.767 55.803 -0.053 0.000 0.802 27 Q CB 0.988 29.686 28.738 -0.067 0.000 1.444 27 Q HN -0.068 nan 8.270 nan 0.000 0.429 28 D N 2.094 122.423 120.400 -0.118 0.000 2.451 28 D HA 0.005 4.319 4.640 -0.544 0.000 0.254 28 D C 0.476 176.585 176.300 -0.319 0.000 1.204 28 D CA 0.125 54.046 54.000 -0.132 0.000 0.896 28 D CB 0.454 41.185 40.800 -0.114 0.000 1.136 28 D HN 0.627 nan 8.370 nan 0.000 0.499 29 I N 0.375 120.843 120.570 -0.170 0.000 3.889 29 I HA 0.109 3.952 4.170 -0.544 0.000 0.332 29 I C 0.130 176.319 176.117 0.118 0.000 1.493 29 I CA -0.644 60.515 61.300 -0.236 0.000 1.158 29 I CB -0.593 37.404 38.000 -0.004 0.000 1.117 29 I HN 0.247 nan 8.210 nan 0.000 0.411 30 S N 1.796 117.553 115.700 0.095 0.000 3.245 30 S HA -0.294 3.849 4.470 -0.544 0.000 0.306 30 S C 0.487 175.221 174.600 0.223 0.000 0.878 30 S CA 0.878 59.215 58.200 0.228 0.000 1.354 30 S CB -2.206 61.188 63.200 0.325 0.000 0.969 30 S HN 0.915 nan 8.310 nan 0.000 0.493 31 N N -1.616 117.136 118.700 0.086 0.000 2.732 31 N HA -0.227 4.187 4.740 -0.544 0.000 0.250 31 N C -0.526 174.717 175.510 -0.445 0.000 1.097 31 N CA 1.944 54.830 53.050 -0.273 0.000 0.812 31 N CB -1.913 36.170 38.487 -0.673 0.000 1.148 31 N HN 0.863 nan 8.380 nan 0.000 0.572 32 Y N 0.412 120.652 120.300 -0.099 0.000 2.736 32 Y HA 0.369 4.592 4.550 -0.545 0.000 0.339 32 Y C 0.495 176.258 175.900 -0.227 0.000 1.301 32 Y CA -0.212 57.895 58.100 0.012 0.000 1.676 32 Y CB 0.439 39.005 38.460 0.177 0.000 1.725 32 Y HN 0.097 nan 8.280 nan 0.000 0.466 33 L N 2.994 124.028 121.223 -0.316 0.000 2.385 33 L HA 0.537 4.551 4.340 -0.544 0.000 0.273 33 L C -1.358 175.292 176.870 -0.367 0.000 0.990 33 L CA -0.419 54.109 54.840 -0.520 0.000 0.821 33 L CB 1.619 43.045 42.059 -1.055 0.000 1.279 33 L HN 0.437 nan 8.230 nan 0.000 0.412 34 N N 3.576 122.076 118.700 -0.333 0.000 2.292 34 N HA 0.460 4.873 4.740 -0.544 0.000 0.303 34 N C -1.612 173.706 175.510 -0.319 0.000 1.140 34 N CA -0.251 52.661 53.050 -0.229 0.000 0.788 34 N CB 1.767 40.200 38.487 -0.090 0.000 1.361 34 N HN 0.469 nan 8.380 nan 0.000 0.489 35 W N 0.955 122.126 121.300 -0.215 0.000 2.532 35 W HA 0.449 4.782 4.660 -0.545 0.000 0.321 35 W C -0.768 175.573 176.519 -0.296 0.000 1.037 35 W CA -0.572 56.709 57.345 -0.106 0.000 1.220 35 W CB 1.000 30.410 29.460 -0.084 0.000 1.361 35 W HN 0.364 nan 8.180 nan 0.000 0.468 36 Y N 1.463 122.062 120.300 0.499 0.000 2.446 36 Y HA 0.340 4.563 4.550 -0.545 0.000 0.345 36 Y C 0.004 176.198 175.900 0.490 0.000 0.984 36 Y CA -1.320 57.012 58.100 0.387 0.000 1.058 36 Y CB 1.999 40.641 38.460 0.304 0.000 1.220 36 Y HN 0.291 nan 8.280 nan 0.000 0.455 37 Q N 3.599 123.692 119.800 0.489 0.000 2.307 37 Q HA 0.342 4.355 4.340 -0.544 0.000 0.262 37 Q C -1.289 174.884 176.000 0.288 0.000 0.961 37 Q CA -0.867 55.190 55.803 0.423 0.000 0.882 37 Q CB 1.155 30.104 28.738 0.351 0.000 1.264 37 Q HN 0.640 nan 8.270 nan 0.000 0.446 38 K N 4.398 124.937 120.400 0.233 0.000 2.367 38 K HA 0.308 4.301 4.320 -0.544 0.000 0.263 38 K C -0.847 175.791 176.600 0.063 0.000 1.000 38 K CA -0.407 55.996 56.287 0.195 0.000 0.891 38 K CB 0.909 33.628 32.500 0.364 0.000 1.117 38 K HN 0.528 nan 8.250 nan 0.000 0.443 39 K N 3.538 123.968 120.400 0.051 0.000 2.126 39 K HA 0.147 4.140 4.320 -0.544 0.000 0.257 39 K C -1.541 175.069 176.600 0.017 0.000 1.007 39 K CA -1.810 54.486 56.287 0.016 0.000 0.928 39 K CB 0.842 33.360 32.500 0.029 0.000 1.013 39 K HN 0.374 nan 8.250 nan 0.000 0.473 40 P HA -0.226 nan 4.420 nan 0.000 0.222 40 P C 0.575 177.885 177.300 0.016 0.000 1.142 40 P CA 1.327 64.433 63.100 0.010 0.000 0.788 40 P CB 0.302 32.005 31.700 0.004 0.000 0.767 41 D N -0.226 120.185 120.400 0.018 0.000 2.144 41 D HA -0.107 4.207 4.640 -0.544 0.000 0.199 41 D C 1.804 178.116 176.300 0.020 0.000 0.984 41 D CA 2.202 56.214 54.000 0.019 0.000 0.834 41 D CB -0.430 40.383 40.800 0.021 0.000 0.955 41 D HN 0.287 nan 8.370 nan 0.000 0.465 42 G N -1.484 107.330 108.800 0.024 0.000 2.481 42 G HA2 -0.213 3.420 3.960 -0.544 0.000 0.200 42 G HA3 -0.213 3.420 3.960 -0.544 0.000 0.200 42 G C 0.517 175.429 174.900 0.021 0.000 1.012 42 G CA 0.319 45.431 45.100 0.021 0.000 0.676 42 G HN 0.444 nan 8.290 nan 0.000 0.488 43 T N 1.063 115.633 114.554 0.027 0.000 2.903 43 T HA 0.480 4.504 4.350 -0.544 0.000 0.314 43 T C 0.207 174.937 174.700 0.051 0.000 1.078 43 T CA 0.324 62.443 62.100 0.032 0.000 1.114 43 T CB 2.484 71.374 68.868 0.037 0.000 0.987 43 T HN 0.804 nan 8.240 nan 0.000 0.548 44 V N 2.363 122.310 119.914 0.054 0.000 2.628 44 V HA 0.549 4.342 4.120 -0.544 0.000 0.306 44 V C -0.059 176.120 176.094 0.142 0.000 1.045 44 V CA -0.879 61.479 62.300 0.097 0.000 0.905 44 V CB 1.853 33.695 31.823 0.031 0.000 0.997 44 V HN 0.785 nan 8.190 nan 0.000 0.436 45 K N 3.110 123.632 120.400 0.204 0.000 2.468 45 K HA 0.535 4.528 4.320 -0.544 0.000 0.252 45 K C -1.366 175.367 176.600 0.222 0.000 0.932 45 K CA -0.964 55.439 56.287 0.193 0.000 0.794 45 K CB 2.789 35.360 32.500 0.119 0.000 1.241 45 K HN 0.506 nan 8.250 nan 0.000 0.428 46 L N 4.125 125.468 121.223 0.199 0.000 2.360 46 L HA 0.148 4.162 4.340 -0.544 0.000 0.276 46 L C 0.153 177.056 176.870 0.056 0.000 1.121 46 L CA 0.535 55.378 54.840 0.005 0.000 0.845 46 L CB 0.244 42.239 42.059 -0.106 0.000 1.143 46 L HN 0.760 nan 8.230 nan 0.000 0.452 47 L N 5.174 126.350 121.223 -0.077 0.000 2.445 47 L HA 0.389 4.402 4.340 -0.544 0.000 0.207 47 L C 0.119 176.996 176.870 0.013 0.000 1.053 47 L CA 0.144 54.924 54.840 -0.100 0.000 0.841 47 L CB 0.234 42.116 42.059 -0.295 0.000 1.074 47 L HN 0.482 nan 8.230 nan 0.000 0.479 48 I N -0.752 119.841 120.570 0.038 0.000 2.692 48 I HA 0.229 4.072 4.170 -0.544 0.000 0.293 48 I C -1.513 174.674 176.117 0.116 0.000 1.200 48 I CA -0.853 60.517 61.300 0.116 0.000 1.036 48 I CB 2.618 40.707 38.000 0.149 0.000 1.258 48 I HN -0.072 nan 8.210 nan 0.000 0.421 49 Y N 4.675 124.978 120.300 0.005 0.000 2.485 49 Y HA 0.579 4.802 4.550 -0.545 0.000 0.345 49 Y C -0.259 175.687 175.900 0.076 0.000 0.998 49 Y CA -1.711 56.385 58.100 -0.007 0.000 1.059 49 Y CB 0.693 39.137 38.460 -0.026 0.000 1.234 49 Y HN 0.572 nan 8.280 nan 0.000 0.461 50 Y N 3.319 123.509 120.300 -0.183 0.000 3.125 50 Y HA -0.318 3.905 4.550 -0.544 0.000 0.200 50 Y C 0.883 176.628 175.900 -0.259 0.000 1.373 50 Y CA 1.325 59.249 58.100 -0.293 0.000 1.180 50 Y CB -1.715 36.500 38.460 -0.408 0.000 1.381 50 Y HN 1.141 nan 8.280 nan 0.000 0.501 51 T N -2.498 111.859 114.554 -0.328 0.000 12.380 51 T HA -0.331 3.692 4.350 -0.544 0.000 0.415 51 T C 0.865 175.535 174.700 -0.050 0.000 1.471 51 T CA 2.901 64.873 62.100 -0.213 0.000 2.420 51 T CB -1.627 67.075 68.868 -0.277 0.000 2.818 51 T HN 1.390 nan 8.240 nan 0.000 0.798 52 S N -0.107 115.520 115.700 -0.122 0.000 2.820 52 S HA 0.336 4.479 4.470 -0.544 0.000 0.265 52 S C 0.016 174.565 174.600 -0.084 0.000 1.043 52 S CA -0.651 57.516 58.200 -0.055 0.000 1.245 52 S CB 0.516 63.690 63.200 -0.044 0.000 1.187 52 S HN 0.551 nan 8.310 nan 0.000 0.673 53 R N 1.961 122.337 120.500 -0.206 0.000 2.296 53 R HA 0.355 4.368 4.340 -0.544 0.000 0.323 53 R C -0.487 175.791 176.300 -0.037 0.000 1.067 53 R CA -0.228 55.738 56.100 -0.223 0.000 0.946 53 R CB 0.527 30.415 30.300 -0.688 0.000 0.991 53 R HN 0.381 nan 8.270 nan 0.000 0.448 54 L N 4.286 125.542 121.223 0.055 0.000 2.462 54 L HA 0.011 4.024 4.340 -0.544 0.000 0.272 54 L C 0.941 177.949 176.870 0.229 0.000 1.166 54 L CA -0.111 54.798 54.840 0.115 0.000 0.880 54 L CB -0.171 41.936 42.059 0.081 0.000 1.142 54 L HN 0.528 nan 8.230 nan 0.000 0.473 55 H N 3.064 122.216 119.070 0.135 0.000 2.852 55 H HA -0.016 4.213 4.556 -0.545 0.000 0.362 55 H C 0.119 175.491 175.328 0.074 0.000 1.122 55 H CA -0.119 56.010 56.048 0.136 0.000 1.419 55 H CB 0.854 30.648 29.762 0.054 0.000 1.401 55 H HN 0.561 nan 8.280 nan 0.000 0.609 56 S N 1.808 117.408 115.700 -0.166 0.000 2.525 56 S HA 0.351 4.495 4.470 -0.544 0.000 0.285 56 S C 1.198 175.515 174.600 -0.471 0.000 1.283 56 S CA 0.909 58.953 58.200 -0.260 0.000 1.072 56 S CB -0.632 62.493 63.200 -0.125 0.000 0.867 56 S HN 1.097 nan 8.310 nan 0.000 0.492 57 G N 2.553 111.224 108.800 -0.216 0.000 2.307 57 G HA2 -0.237 3.396 3.960 -0.544 0.000 0.210 57 G HA3 -0.237 3.396 3.960 -0.544 0.000 0.210 57 G C 0.241 175.082 174.900 -0.098 0.000 1.005 57 G CA -0.134 44.867 45.100 -0.165 0.000 0.634 57 G HN 1.763 nan 8.290 nan 0.000 0.496 58 V N 0.181 120.036 119.914 -0.097 0.000 2.811 58 V HA 0.673 4.466 4.120 -0.544 0.000 0.302 58 V C -1.680 174.448 176.094 0.056 0.000 1.063 58 V CA -1.712 60.568 62.300 -0.034 0.000 1.088 58 V CB 0.691 32.468 31.823 -0.077 0.000 0.982 58 V HN 0.142 nan 8.190 nan 0.000 0.485 59 P HA 0.243 nan 4.420 nan 0.000 0.271 59 P C 0.888 178.289 177.300 0.168 0.000 1.220 59 P CA 0.124 63.317 63.100 0.155 0.000 0.768 59 P CB 0.973 32.798 31.700 0.208 0.000 0.848 60 S N 2.902 118.652 115.700 0.083 0.000 2.488 60 S HA -0.225 3.918 4.470 -0.544 0.000 0.246 60 S C 1.564 176.183 174.600 0.031 0.000 0.992 60 S CA 0.810 59.044 58.200 0.057 0.000 0.963 60 S CB -0.617 62.597 63.200 0.024 0.000 0.754 60 S HN 0.408 nan 8.310 nan 0.000 0.519 61 R N 0.264 120.768 120.500 0.007 0.000 2.083 61 R HA 0.033 4.046 4.340 -0.544 0.000 0.237 61 R C 0.004 176.172 176.300 -0.220 0.000 1.137 61 R CA 0.888 56.903 56.100 -0.143 0.000 0.951 61 R CB -0.429 29.719 30.300 -0.253 0.000 0.851 61 R HN 0.440 nan 8.270 nan 0.000 0.434 62 F N 0.584 120.486 119.950 -0.081 0.000 2.529 62 F HA 0.048 4.248 4.527 -0.545 0.000 0.365 62 F C 0.766 176.497 175.800 -0.115 0.000 1.102 62 F CA 0.349 58.270 58.000 -0.131 0.000 1.271 62 F CB 0.909 39.827 39.000 -0.136 0.000 1.120 62 F HN -0.133 nan 8.300 nan 0.000 0.579 63 S N 1.845 117.541 115.700 -0.007 0.000 2.547 63 S HA 0.807 4.950 4.470 -0.544 0.000 0.281 63 S C -0.410 174.159 174.600 -0.051 0.000 1.118 63 S CA -0.508 57.676 58.200 -0.027 0.000 0.947 63 S CB 1.270 64.437 63.200 -0.055 0.000 1.053 63 S HN 0.923 nan 8.310 nan 0.000 0.482 64 G N 1.339 110.137 108.800 -0.002 0.000 2.432 64 G HA2 0.723 4.357 3.960 -0.544 0.000 0.331 64 G HA3 0.723 4.357 3.960 -0.544 0.000 0.331 64 G C -0.776 174.165 174.900 0.069 0.000 1.170 64 G CA -0.471 44.662 45.100 0.054 0.000 0.943 64 G HN 0.965 nan 8.290 nan 0.000 0.483 65 S N -0.639 115.145 115.700 0.140 0.000 2.661 65 S HA 0.873 5.016 4.470 -0.544 0.000 0.268 65 S C -0.099 174.610 174.600 0.182 0.000 1.162 65 S CA 0.966 59.228 58.200 0.104 0.000 0.817 65 S CB 1.109 64.337 63.200 0.046 0.000 1.141 65 S HN 2.700 nan 8.310 nan 0.000 0.477 66 G N 0.546 109.393 108.800 0.078 0.000 2.434 66 G HA2 0.432 4.066 3.960 -0.544 0.000 0.671 66 G HA3 0.432 4.066 3.960 -0.544 0.000 0.671 66 G C -0.652 174.214 174.900 -0.057 0.000 1.280 66 G CA 0.320 45.400 45.100 -0.033 0.000 0.975 66 G HN 2.377 nan 8.290 nan 0.000 0.510 67 S N -1.673 113.813 115.700 -0.357 0.000 2.523 67 S HA 0.698 4.841 4.470 -0.544 0.000 0.335 67 S C 0.646 175.081 174.600 -0.274 0.000 0.817 67 S CA 0.690 58.804 58.200 -0.143 0.000 0.800 67 S CB 0.794 63.957 63.200 -0.061 0.000 1.106 67 S HN 3.260 nan 8.310 nan 0.000 0.490 68 G N 2.724 111.402 108.800 -0.203 0.000 2.145 68 G HA2 0.066 3.699 3.960 -0.544 0.000 0.203 68 G HA3 0.066 3.699 3.960 -0.544 0.000 0.203 68 G C 0.590 175.401 174.900 -0.148 0.000 1.096 68 G CA 0.690 45.700 45.100 -0.150 0.000 1.282 68 G HN 1.911 nan 8.290 nan 0.000 0.474 69 T N -1.152 113.263 114.554 -0.232 0.000 2.971 69 T HA 0.432 4.455 4.350 -0.544 0.000 0.252 69 T C 0.149 174.716 174.700 -0.221 0.000 1.022 69 T CA 1.121 63.150 62.100 -0.120 0.000 0.980 69 T CB 0.717 69.544 68.868 -0.069 0.000 1.044 69 T HN 0.338 nan 8.240 nan 0.000 0.501 70 D N 0.805 120.925 120.400 -0.465 0.000 2.192 70 D HA 0.653 4.966 4.640 -0.544 0.000 0.246 70 D C -1.182 174.656 176.300 -0.769 0.000 1.042 70 D CA -0.263 53.502 54.000 -0.392 0.000 0.847 70 D CB 1.073 41.739 40.800 -0.223 0.000 1.186 70 D HN 0.244 nan 8.370 nan 0.000 0.461 71 Y N -0.327 120.008 120.300 0.058 0.000 2.728 71 Y HA 0.657 4.880 4.550 -0.545 0.000 0.330 71 Y C -0.424 175.627 175.900 0.253 0.000 1.234 71 Y CA -0.889 57.281 58.100 0.117 0.000 1.070 71 Y CB 1.933 40.432 38.460 0.064 0.000 1.300 71 Y HN 0.356 nan 8.280 nan 0.000 0.467 72 S N 0.346 116.399 115.700 0.588 0.000 2.606 72 S HA 0.439 4.582 4.470 -0.544 0.000 0.290 72 S C -2.263 172.409 174.600 0.120 0.000 1.103 72 S CA -0.892 57.583 58.200 0.459 0.000 0.870 72 S CB 0.771 64.075 63.200 0.174 0.000 1.077 72 S HN 0.814 nan 8.310 nan 0.000 0.448 73 L N 1.889 122.766 121.223 -0.577 0.000 2.307 73 L HA 0.740 4.753 4.340 -0.544 0.000 0.282 73 L C -0.827 175.748 176.870 -0.491 0.000 1.051 73 L CA -0.165 54.105 54.840 -0.950 0.000 0.804 73 L CB 1.776 42.731 42.059 -1.839 0.000 1.197 73 L HN 1.008 nan 8.230 nan 0.000 0.431 74 T N 5.681 120.036 114.554 -0.333 0.000 2.963 74 T HA 0.440 4.463 4.350 -0.544 0.000 0.328 74 T C -0.158 174.381 174.700 -0.267 0.000 1.048 74 T CA -0.291 61.665 62.100 -0.241 0.000 1.033 74 T CB 0.518 69.296 68.868 -0.150 0.000 1.010 74 T HN 0.324 nan 8.240 nan 0.000 0.469 75 I N 2.808 123.183 120.570 -0.324 0.000 2.416 75 I HA 0.337 4.181 4.170 -0.544 0.000 0.288 75 I C 1.925 177.867 176.117 -0.292 0.000 1.051 75 I CA -0.480 60.554 61.300 -0.444 0.000 1.375 75 I CB 0.746 38.443 38.000 -0.505 0.000 1.407 75 I HN 0.699 nan 8.210 nan 0.000 0.516 76 R N 5.257 125.589 120.500 -0.281 0.000 2.064 76 R HA -0.018 3.996 4.340 -0.544 0.000 0.228 76 R C 0.629 176.840 176.300 -0.149 0.000 1.144 76 R CA 1.464 57.456 56.100 -0.179 0.000 0.932 76 R CB -1.231 28.980 30.300 -0.147 0.000 0.833 76 R HN 0.782 nan 8.270 nan 0.000 0.429 77 N N 0.278 118.882 118.700 -0.161 0.000 2.776 77 N HA 0.357 4.770 4.740 -0.544 0.000 0.245 77 N C -1.271 174.166 175.510 -0.121 0.000 1.121 77 N CA -0.588 52.393 53.050 -0.114 0.000 0.852 77 N CB 1.419 39.854 38.487 -0.087 0.000 1.142 77 N HN 0.312 nan 8.380 nan 0.000 0.514 78 L N 1.166 122.324 121.223 -0.108 0.000 2.628 78 L HA -0.070 3.943 4.340 -0.544 0.000 0.292 78 L C 0.384 177.223 176.870 -0.052 0.000 1.250 78 L CA 1.358 56.148 54.840 -0.083 0.000 0.892 78 L CB 0.060 42.091 42.059 -0.046 0.000 1.138 78 L HN 0.565 nan 8.230 nan 0.000 0.502 79 E N 1.954 122.136 120.200 -0.030 0.000 2.431 79 E HA 0.392 4.415 4.350 -0.544 0.000 0.240 79 E C 0.546 177.155 176.600 0.015 0.000 0.867 79 E CA -0.046 56.349 56.400 -0.008 0.000 0.888 79 E CB 0.443 30.140 29.700 -0.005 0.000 1.739 79 E HN 0.537 nan 8.360 nan 0.000 0.413 80 Q N 1.278 121.089 119.800 0.019 0.000 1.803 80 Q HA -0.221 3.793 4.340 -0.544 0.000 0.284 80 Q C 1.721 177.744 176.000 0.038 0.000 1.004 80 Q CA 2.425 58.241 55.803 0.021 0.000 0.889 80 Q CB -1.537 27.212 28.738 0.019 0.000 0.949 80 Q HN 0.666 nan 8.270 nan 0.000 0.418 81 E N 0.434 120.668 120.200 0.056 0.000 2.393 81 E HA -0.214 3.809 4.350 -0.544 0.000 0.201 81 E C 1.015 177.681 176.600 0.110 0.000 1.025 81 E CA 1.424 57.868 56.400 0.073 0.000 0.856 81 E CB -0.368 29.383 29.700 0.084 0.000 0.771 81 E HN 0.656 nan 8.360 nan 0.000 0.526 82 D N 1.039 121.523 120.400 0.139 0.000 2.263 82 D HA -0.053 4.260 4.640 -0.544 0.000 0.208 82 D C 0.583 176.948 176.300 0.108 0.000 0.971 82 D CA 0.553 54.684 54.000 0.218 0.000 0.867 82 D CB -0.040 40.859 40.800 0.165 0.000 0.929 82 D HN 0.227 nan 8.370 nan 0.000 0.492 83 I N 1.391 121.982 120.570 0.034 0.000 2.357 83 I HA 0.313 4.156 4.170 -0.544 0.000 0.300 83 I C 0.647 176.715 176.117 -0.082 0.000 1.159 83 I CA -0.084 61.201 61.300 -0.024 0.000 1.339 83 I CB -1.183 36.811 38.000 -0.010 0.000 1.458 83 I HN -0.146 nan 8.210 nan 0.000 0.577 84 A N 5.398 128.090 122.820 -0.213 0.000 2.791 84 A HA 0.827 4.820 4.320 -0.544 0.000 0.309 84 A C -0.402 176.921 177.584 -0.435 0.000 1.200 84 A CA -0.465 51.415 52.037 -0.262 0.000 0.635 84 A CB 1.075 19.930 19.000 -0.243 0.000 1.393 84 A HN 0.392 nan 8.150 nan 0.000 0.557 85 T N 0.349 114.655 114.554 -0.413 0.000 2.855 85 T HA 0.646 4.669 4.350 -0.544 0.000 0.281 85 T C -1.598 172.762 174.700 -0.566 0.000 1.007 85 T CA 0.064 61.882 62.100 -0.469 0.000 1.009 85 T CB 0.765 69.412 68.868 -0.368 0.000 0.983 85 T HN 0.338 nan 8.240 nan 0.000 0.455 86 Y N 1.359 121.521 120.300 -0.230 0.000 2.328 86 Y HA 0.598 4.822 4.550 -0.543 0.000 0.337 86 Y C -0.530 175.336 175.900 -0.058 0.000 0.966 86 Y CA -1.754 56.318 58.100 -0.047 0.000 1.136 86 Y CB 0.728 39.213 38.460 0.041 0.000 1.170 86 Y HN 0.540 nan 8.280 nan 0.000 0.470 87 F N 2.248 122.537 119.950 0.566 0.000 2.470 87 F HA 0.678 4.878 4.527 -0.545 0.000 0.329 87 F C 0.137 176.234 175.800 0.494 0.000 1.072 87 F CA -1.090 57.186 58.000 0.459 0.000 0.989 87 F CB 1.296 40.483 39.000 0.312 0.000 1.193 87 F HN 0.502 nan 8.300 nan 0.000 0.481 88 c N 1.278 120.092 118.600 0.356 0.000 2.634 88 c HA 0.833 5.076 4.570 -0.544 0.000 0.313 88 c C -0.861 173.245 174.090 0.025 0.000 1.198 88 c CA -0.626 55.546 56.329 -0.263 0.000 1.605 88 c CB 1.398 43.292 42.510 -1.026 0.000 2.196 88 c HN 0.896 nan 8.230 nan 0.000 0.486 89 Q N 1.869 121.622 119.800 -0.077 0.000 2.456 89 Q HA 0.480 4.493 4.340 -0.544 0.000 0.283 89 Q C -1.579 174.270 176.000 -0.253 0.000 1.084 89 Q CA -0.134 55.571 55.803 -0.163 0.000 0.801 89 Q CB 2.447 31.039 28.738 -0.244 0.000 1.434 89 Q HN 0.957 nan 8.270 nan 0.000 0.419 90 Q N 1.160 120.807 119.800 -0.256 0.000 2.257 90 Q HA 0.505 4.519 4.340 -0.544 0.000 0.262 90 Q C -0.686 175.232 176.000 -0.136 0.000 0.997 90 Q CA 0.079 55.790 55.803 -0.154 0.000 0.873 90 Q CB 1.742 30.441 28.738 -0.065 0.000 1.312 90 Q HN 0.832 nan 8.270 nan 0.000 0.450 91 G N 1.202 110.004 108.800 0.003 0.000 2.848 91 G HA2 -0.132 3.502 3.960 -0.544 0.000 0.213 91 G HA3 -0.132 3.502 3.960 -0.544 0.000 0.213 91 G C 0.697 175.608 174.900 0.019 0.000 1.101 91 G CA -0.059 45.044 45.100 0.005 0.000 0.778 91 G HN 0.719 nan 8.290 nan 0.000 0.536 92 Y N 1.694 121.907 120.300 -0.145 0.000 2.365 92 Y HA 0.060 4.283 4.550 -0.545 0.000 0.287 92 Y C 1.058 176.863 175.900 -0.158 0.000 1.162 92 Y CA 1.745 59.676 58.100 -0.282 0.000 1.260 92 Y CB 0.273 38.655 38.460 -0.131 0.000 0.976 92 Y HN 0.189 nan 8.280 nan 0.000 0.548 93 T N -1.758 112.804 114.554 0.013 0.000 2.726 93 T HA 0.328 4.351 4.350 -0.544 0.000 0.314 93 T C -2.093 172.538 174.700 -0.114 0.000 1.836 93 T CA -0.921 61.121 62.100 -0.097 0.000 0.999 93 T CB -0.325 68.482 68.868 -0.102 0.000 1.800 93 T HN -0.151 nan 8.240 nan 0.000 0.507 94 L N 3.899 124.985 121.223 -0.228 0.000 2.334 94 L HA 0.607 4.620 4.340 -0.544 0.000 0.277 94 L C -1.513 175.262 176.870 -0.158 0.000 1.075 94 L CA -1.236 53.421 54.840 -0.306 0.000 0.804 94 L CB 0.639 42.501 42.059 -0.327 0.000 1.174 94 L HN 0.529 nan 8.230 nan 0.000 0.438 95 P HA 0.204 nan 4.420 nan 0.000 0.281 95 P C -1.227 176.006 177.300 -0.113 0.000 1.249 95 P CA -0.546 62.446 63.100 -0.179 0.000 0.810 95 P CB 0.528 32.176 31.700 -0.088 0.000 1.008 96 Y N 0.698 120.922 120.300 -0.126 0.000 2.497 96 Y HA 0.286 4.509 4.550 -0.545 0.000 0.334 96 Y C 1.412 177.151 175.900 -0.268 0.000 1.199 96 Y CA 0.146 58.102 58.100 -0.240 0.000 1.425 96 Y CB 0.078 38.339 38.460 -0.332 0.000 1.291 96 Y HN 0.325 nan 8.280 nan 0.000 0.562 97 T N 0.927 115.385 114.554 -0.160 0.000 2.916 97 T HA 0.764 4.787 4.350 -0.544 0.000 0.298 97 T C -1.000 173.573 174.700 -0.212 0.000 1.031 97 T CA -0.886 61.156 62.100 -0.097 0.000 0.993 97 T CB 0.920 69.789 68.868 0.001 0.000 1.045 97 T HN 0.194 nan 8.240 nan 0.000 0.454 98 F N 0.686 120.647 119.950 0.018 0.000 2.523 98 F HA 0.753 4.955 4.527 -0.543 0.000 0.329 98 F C 1.241 177.095 175.800 0.090 0.000 1.061 98 F CA -0.892 57.124 58.000 0.028 0.000 0.967 98 F CB 1.139 40.120 39.000 -0.032 0.000 1.218 98 F HN 0.962 nan 8.300 nan 0.000 0.480 99 G N -0.166 108.846 108.800 0.354 0.000 2.634 99 G HA2 0.373 4.006 3.960 -0.544 0.000 0.255 99 G HA3 0.373 4.006 3.960 -0.544 0.000 0.255 99 G C 0.946 176.074 174.900 0.381 0.000 1.205 99 G CA -0.229 45.045 45.100 0.289 0.000 0.884 99 G HN 0.951 nan 8.290 nan 0.000 0.549 100 G N -1.346 107.613 108.800 0.265 0.000 2.572 100 G HA2 0.473 4.106 3.960 -0.544 0.000 0.216 100 G HA3 0.473 4.106 3.960 -0.544 0.000 0.216 100 G C 0.966 176.000 174.900 0.223 0.000 1.133 100 G CA 0.961 46.210 45.100 0.248 0.000 0.791 100 G HN 1.968 nan 8.290 nan 0.000 0.538 101 G N -2.161 106.698 108.800 0.099 0.000 2.555 101 G HA2 0.272 3.905 3.960 -0.544 0.000 0.686 101 G HA3 0.272 3.905 3.960 -0.544 0.000 0.686 101 G C -0.712 174.118 174.900 -0.118 0.000 1.275 101 G CA -0.342 44.580 45.100 -0.297 0.000 0.871 101 G HN 0.712 nan 8.290 nan 0.000 0.603 102 T N 0.580 115.037 114.554 -0.161 0.000 3.355 102 T HA 0.470 4.494 4.350 -0.544 0.000 0.324 102 T C -0.286 174.352 174.700 -0.105 0.000 0.932 102 T CA -0.582 61.491 62.100 -0.045 0.000 1.032 102 T CB 1.489 70.402 68.868 0.075 0.000 1.027 102 T HN 0.791 nan 8.240 nan 0.000 0.456 103 K N 4.214 124.551 120.400 -0.105 0.000 2.276 103 K HA 0.542 4.536 4.320 -0.544 0.000 0.285 103 K C -0.470 176.092 176.600 -0.064 0.000 1.062 103 K CA -0.495 55.722 56.287 -0.115 0.000 0.918 103 K CB 0.304 32.752 32.500 -0.086 0.000 1.055 103 K HN 0.491 nan 8.250 nan 0.000 0.477 104 L N 3.407 124.583 121.223 -0.078 0.000 2.399 104 L HA 0.442 4.456 4.340 -0.544 0.000 0.266 104 L C 0.106 176.978 176.870 0.004 0.000 1.114 104 L CA -0.319 54.511 54.840 -0.017 0.000 0.804 104 L CB 1.217 43.272 42.059 -0.007 0.000 1.146 104 L HN 0.787 nan 8.230 nan 0.000 0.451 105 E N 2.651 122.874 120.200 0.039 0.000 2.352 105 E HA 0.297 4.320 4.350 -0.544 0.000 0.280 105 E C -1.379 175.269 176.600 0.080 0.000 0.930 105 E CA -0.735 55.709 56.400 0.073 0.000 0.765 105 E CB 1.911 31.690 29.700 0.131 0.000 1.219 105 E HN 0.484 nan 8.360 nan 0.000 0.434 106 I N 3.472 124.079 120.570 0.060 0.000 2.517 106 I HA 0.083 3.926 4.170 -0.544 0.000 0.285 106 I C 0.801 176.959 176.117 0.068 0.000 1.106 106 I CA 0.028 61.349 61.300 0.035 0.000 1.402 106 I CB 0.233 38.227 38.000 -0.011 0.000 1.399 106 I HN 0.332 nan 8.210 nan 0.000 0.535 107 K N 6.513 126.951 120.400 0.062 0.000 2.379 107 K HA 0.438 4.431 4.320 -0.544 0.000 0.284 107 K C 0.021 176.559 176.600 -0.103 0.000 1.044 107 K CA -0.187 56.153 56.287 0.089 0.000 0.974 107 K CB 0.517 33.076 32.500 0.098 0.000 0.962 107 K HN 0.785 nan 8.250 nan 0.000 0.474 108 R N 2.041 122.283 120.500 -0.430 0.000 2.939 108 R HA 0.733 4.746 4.340 -0.544 0.000 0.254 108 R C -0.822 175.076 176.300 -0.670 0.000 1.123 108 R CA -0.129 55.549 56.100 -0.702 0.000 1.020 108 R CB 0.612 30.292 30.300 -1.032 0.000 1.206 108 R HN 0.795 nan 8.270 nan 0.000 0.491 109 A N 0.927 123.512 122.820 -0.392 0.000 2.302 109 A HA 0.481 4.475 4.320 -0.544 0.000 0.285 109 A C -0.216 177.345 177.584 -0.039 0.000 1.105 109 A CA -0.482 51.481 52.037 -0.122 0.000 0.816 109 A CB 0.105 19.070 19.000 -0.058 0.000 1.067 109 A HN 0.866 nan 8.150 nan 0.000 0.489 110 D N -0.312 120.213 120.400 0.209 0.000 2.261 110 D HA 0.307 4.620 4.640 -0.544 0.000 0.233 110 D C 0.364 176.842 176.300 0.297 0.000 1.348 110 D CA 1.952 56.177 54.000 0.375 0.000 0.886 110 D CB 0.393 41.354 40.800 0.268 0.000 1.227 110 D HN 0.884 nan 8.370 nan 0.000 0.498 111 A N -1.018 122.009 122.820 0.345 0.000 2.515 111 A HA 0.649 4.642 4.320 -0.544 0.000 0.292 111 A C -1.844 175.840 177.584 0.168 0.000 1.065 111 A CA -0.049 52.130 52.037 0.237 0.000 0.641 111 A CB 1.226 20.385 19.000 0.264 0.000 1.306 111 A HN 0.642 nan 8.150 nan 0.000 0.441 112 A N 0.645 123.493 122.820 0.046 0.000 2.475 112 A HA 0.911 4.904 4.320 -0.544 0.000 0.301 112 A C -3.077 174.446 177.584 -0.102 0.000 1.059 112 A CA -1.627 50.331 52.037 -0.132 0.000 0.710 112 A CB 1.354 20.328 19.000 -0.043 0.000 1.288 112 A HN 0.657 nan 8.150 nan 0.000 0.408 113 P HA 0.148 nan 4.420 nan 0.000 0.268 113 P C -0.257 177.016 177.300 -0.045 0.000 1.204 113 P CA 0.407 63.427 63.100 -0.133 0.000 0.768 113 P CB 0.564 32.052 31.700 -0.353 0.000 0.842 114 T N 2.996 117.569 114.554 0.031 0.000 3.598 114 T HA 0.226 4.249 4.350 -0.544 0.000 0.343 114 T C 0.648 175.380 174.700 0.055 0.000 1.697 114 T CA -0.395 61.730 62.100 0.041 0.000 1.247 114 T CB -0.613 68.296 68.868 0.068 0.000 1.210 114 T HN 0.133 nan 8.240 nan 0.000 0.820 115 V N 1.822 121.741 119.914 0.008 0.000 3.332 115 V HA 0.384 4.177 4.120 -0.544 0.000 0.305 115 V C 0.747 176.864 176.094 0.039 0.000 1.114 115 V CA -0.460 61.846 62.300 0.011 0.000 1.194 115 V CB 0.549 32.339 31.823 -0.056 0.000 1.027 115 V HN 0.897 nan 8.190 nan 0.000 0.492 116 S N 1.790 117.518 115.700 0.047 0.000 2.305 116 S HA 0.271 4.415 4.470 -0.544 0.000 0.208 116 S C -1.013 173.514 174.600 -0.121 0.000 0.797 116 S CA -0.678 57.503 58.200 -0.032 0.000 1.007 116 S CB -0.146 63.096 63.200 0.070 0.000 1.334 116 S HN 0.915 nan 8.310 nan 0.000 0.380 117 I N 2.923 123.394 120.570 -0.165 0.000 2.882 117 I HA 0.669 4.512 4.170 -0.544 0.000 0.286 117 I C -1.331 174.557 176.117 -0.382 0.000 1.139 117 I CA -0.289 60.983 61.300 -0.046 0.000 1.379 117 I CB 0.460 38.561 38.000 0.168 0.000 1.410 117 I HN 0.643 nan 8.210 nan 0.000 0.594 118 F N 5.013 124.883 119.950 -0.134 0.000 2.574 118 F HA 0.492 4.722 4.527 -0.495 0.000 0.313 118 F C -2.409 173.136 175.800 -0.425 0.000 1.130 118 F CA -1.922 55.904 58.000 -0.292 0.000 0.936 118 F CB 1.515 40.350 39.000 -0.275 0.000 1.219 118 F HN 0.269 nan 8.300 nan 0.000 0.445 119 P HA 0.316 nan 4.420 nan 0.000 0.281 119 P C -2.637 174.541 177.300 -0.204 0.000 1.249 119 P CA -1.611 61.110 63.100 -0.632 0.000 0.810 119 P CB 0.373 31.584 31.700 -0.814 0.000 1.008 120 P HA -0.030 nan 4.420 nan 0.000 0.260 120 P C 0.053 177.325 177.300 -0.047 0.000 1.172 120 P CA 0.488 63.496 63.100 -0.154 0.000 0.760 120 P CB -0.057 31.463 31.700 -0.299 0.000 0.773 121 S N 1.867 117.545 115.700 -0.038 0.000 2.563 121 S HA 0.002 4.145 4.470 -0.544 0.000 0.284 121 S C 1.466 176.077 174.600 0.017 0.000 1.331 121 S CA 0.201 58.398 58.200 -0.006 0.000 1.047 121 S CB 0.300 63.492 63.200 -0.013 0.000 0.859 121 S HN 0.470 nan 8.310 nan 0.000 0.514 122 S N 2.145 117.863 115.700 0.030 0.000 2.387 122 S HA -0.218 3.926 4.470 -0.544 0.000 0.230 122 S C 1.481 176.099 174.600 0.030 0.000 1.035 122 S CA 1.368 59.592 58.200 0.041 0.000 1.014 122 S CB -0.801 62.420 63.200 0.034 0.000 0.836 122 S HN 0.866 nan 8.310 nan 0.000 0.466 123 E N 1.494 121.705 120.200 0.018 0.000 2.017 123 E HA -0.251 3.773 4.350 -0.544 0.000 0.193 123 E C 2.388 178.994 176.600 0.010 0.000 0.997 123 E CA 1.306 57.713 56.400 0.012 0.000 0.804 123 E CB -0.388 29.315 29.700 0.005 0.000 0.757 123 E HN 0.692 nan 8.360 nan 0.000 0.448 124 Q N 0.995 120.796 119.800 0.002 0.000 2.077 124 Q HA -0.218 3.795 4.340 -0.544 0.000 0.206 124 Q C 2.377 178.382 176.000 0.009 0.000 0.989 124 Q CA 1.258 57.058 55.803 -0.005 0.000 0.853 124 Q CB -0.178 28.545 28.738 -0.025 0.000 0.907 124 Q HN 0.265 nan 8.270 nan 0.000 0.418 125 L N 0.210 121.449 121.223 0.027 0.000 2.129 125 L HA -0.225 3.788 4.340 -0.544 0.000 0.212 125 L C 2.456 179.353 176.870 0.046 0.000 1.087 125 L CA 1.628 56.502 54.840 0.057 0.000 0.757 125 L CB -0.425 41.694 42.059 0.100 0.000 0.896 125 L HN 0.309 nan 8.230 nan 0.000 0.434 126 T N -1.462 113.112 114.554 0.033 0.000 2.684 126 T HA -0.180 3.844 4.350 -0.544 0.000 0.267 126 T C 1.609 176.322 174.700 0.021 0.000 1.036 126 T CA 1.729 63.844 62.100 0.025 0.000 1.148 126 T CB -0.146 68.733 68.868 0.019 0.000 0.863 126 T HN 0.242 nan 8.240 nan 0.000 0.436 127 S N 0.274 115.983 115.700 0.016 0.000 2.840 127 S HA 0.362 4.505 4.470 -0.544 0.000 0.235 127 S C 1.637 176.245 174.600 0.014 0.000 0.968 127 S CA 0.338 58.545 58.200 0.011 0.000 1.026 127 S CB -0.564 62.639 63.200 0.005 0.000 0.788 127 S HN 0.759 nan 8.310 nan 0.000 0.487 128 G N 1.324 110.139 108.800 0.024 0.000 2.186 128 G HA2 -0.251 3.382 3.960 -0.544 0.000 0.266 128 G HA3 -0.251 3.382 3.960 -0.544 0.000 0.266 128 G C 0.429 175.344 174.900 0.026 0.000 0.982 128 G CA 0.041 45.160 45.100 0.032 0.000 0.670 128 G HN 0.820 nan 8.290 nan 0.000 0.533 129 G N -0.814 107.993 108.800 0.010 0.000 2.569 129 G HA2 0.665 4.299 3.960 -0.544 0.000 0.249 129 G HA3 0.665 4.299 3.960 -0.544 0.000 0.249 129 G C 0.145 175.026 174.900 -0.031 0.000 1.216 129 G CA 0.288 45.379 45.100 -0.015 0.000 0.845 129 G HN 1.698 nan 8.290 nan 0.000 0.568 130 A N 0.874 123.647 122.820 -0.079 0.000 3.005 130 A HA 0.610 4.604 4.320 -0.544 0.000 0.308 130 A C -0.191 177.258 177.584 -0.225 0.000 1.173 130 A CA -0.416 51.522 52.037 -0.165 0.000 0.796 130 A CB 0.734 19.675 19.000 -0.098 0.000 1.325 130 A HN 0.618 nan 8.150 nan 0.000 0.467 131 S N 0.887 116.454 115.700 -0.222 0.000 2.474 131 S HA 0.438 4.582 4.470 -0.544 0.000 0.321 131 S C -0.078 174.384 174.600 -0.231 0.000 1.080 131 S CA -0.403 57.662 58.200 -0.225 0.000 1.106 131 S CB 1.343 64.450 63.200 -0.155 0.000 0.984 131 S HN 0.579 nan 8.310 nan 0.000 0.464 132 V N 4.767 124.501 119.914 -0.300 0.000 2.258 132 V HA 0.206 3.999 4.120 -0.544 0.000 0.258 132 V C 0.338 176.394 176.094 -0.063 0.000 1.121 132 V CA -0.580 61.617 62.300 -0.171 0.000 0.942 132 V CB 0.097 31.754 31.823 -0.278 0.000 1.170 132 V HN 0.644 nan 8.190 nan 0.000 0.487 133 V N 3.169 123.078 119.914 -0.009 0.000 2.924 133 V HA 0.223 4.017 4.120 -0.544 0.000 0.305 133 V C 0.366 176.526 176.094 0.109 0.000 1.073 133 V CA -0.077 62.206 62.300 -0.028 0.000 1.098 133 V CB 1.440 33.065 31.823 -0.331 0.000 1.000 133 V HN 0.936 nan 8.190 nan 0.000 0.484 134 c N 5.495 124.124 118.600 0.048 0.000 2.701 134 c HA 0.669 4.912 4.570 -0.544 0.000 0.336 134 c C -1.224 172.872 174.090 0.009 0.000 1.123 134 c CA -0.742 55.617 56.329 0.050 0.000 1.326 134 c CB 0.634 43.189 42.510 0.075 0.000 1.833 134 c HN 0.655 nan 8.230 nan 0.000 0.473 135 F N 6.707 126.758 119.950 0.168 0.000 2.366 135 F HA 0.489 4.993 4.527 -0.038 0.000 0.366 135 F C 0.151 175.976 175.800 0.041 0.000 1.096 135 F CA -1.096 56.959 58.000 0.090 0.000 1.060 135 F CB 0.839 39.917 39.000 0.129 0.000 1.282 135 F HN 0.276 nan 8.300 nan 0.000 0.450 136 L N 4.112 125.427 121.223 0.153 0.000 2.331 136 L HA 0.372 4.386 4.340 -0.544 0.000 0.278 136 L C -0.035 176.951 176.870 0.193 0.000 1.106 136 L CA 0.135 54.989 54.840 0.025 0.000 0.824 136 L CB 0.729 42.628 42.059 -0.267 0.000 1.142 136 L HN 0.608 nan 8.230 nan 0.000 0.443 137 N N 2.769 121.606 118.700 0.228 0.000 2.235 137 N HA 0.217 4.631 4.740 -0.544 0.000 0.293 137 N C -0.683 175.005 175.510 0.296 0.000 1.083 137 N CA -0.717 52.494 53.050 0.268 0.000 0.801 137 N CB 1.727 40.297 38.487 0.139 0.000 1.559 137 N HN 0.486 nan 8.380 nan 0.000 0.472 138 N N 0.481 119.334 118.700 0.255 0.000 2.738 138 N HA -0.193 4.220 4.740 -0.544 0.000 0.249 138 N C -1.144 174.518 175.510 0.255 0.000 1.047 138 N CA 0.846 53.995 53.050 0.166 0.000 0.707 138 N CB -1.636 36.910 38.487 0.099 0.000 0.937 138 N HN 0.409 nan 8.380 nan 0.000 0.545 139 F N -1.756 118.285 119.950 0.152 0.000 2.509 139 F HA 0.857 5.047 4.527 -0.561 0.000 0.334 139 F C -0.058 175.986 175.800 0.407 0.000 1.060 139 F CA -1.708 56.387 58.000 0.160 0.000 0.997 139 F CB 1.112 40.112 39.000 -0.002 0.000 1.271 139 F HN 0.052 nan 8.300 nan 0.000 0.488 140 Y N 0.449 121.005 120.300 0.427 0.000 2.337 140 Y HA 0.451 4.672 4.550 -0.548 0.000 0.318 140 Y C -3.278 172.884 175.900 0.436 0.000 1.258 140 Y CA -2.314 56.004 58.100 0.363 0.000 1.132 140 Y CB 1.743 40.327 38.460 0.207 0.000 1.307 140 Y HN 0.429 nan 8.280 nan 0.000 0.428 141 P HA 0.140 nan 4.420 nan 0.000 0.271 141 P C 0.044 177.309 177.300 -0.059 0.000 1.244 141 P CA -0.088 62.669 63.100 -0.572 0.000 0.793 141 P CB 0.784 32.201 31.700 -0.471 0.000 0.984 142 K N 0.753 120.948 120.400 -0.341 0.000 2.432 142 K HA -0.045 3.948 4.320 -0.544 0.000 0.196 142 K C -0.325 176.315 176.600 0.067 0.000 1.038 142 K CA 0.519 56.586 56.287 -0.367 0.000 0.986 142 K CB -0.151 31.575 32.500 -1.290 0.000 0.782 142 K HN 0.414 nan 8.250 nan 0.000 0.485 143 D N 1.982 122.344 120.400 -0.063 0.000 2.385 143 D HA -0.027 4.286 4.640 -0.544 0.000 0.260 143 D C -0.519 175.811 176.300 0.051 0.000 1.326 143 D CA 0.667 54.639 54.000 -0.046 0.000 1.023 143 D CB 0.120 40.837 40.800 -0.138 0.000 1.083 143 D HN 0.267 nan 8.370 nan 0.000 0.517 144 I N 2.023 122.714 120.570 0.202 0.000 2.478 144 I HA 0.126 3.969 4.170 -0.544 0.000 0.287 144 I C -0.695 175.499 176.117 0.128 0.000 1.042 144 I CA -0.675 60.718 61.300 0.154 0.000 1.067 144 I CB 1.554 39.559 38.000 0.009 0.000 1.233 144 I HN 0.042 nan 8.210 nan 0.000 0.431 145 N N 7.542 126.274 118.700 0.052 0.000 2.444 145 N HA 0.457 4.870 4.740 -0.544 0.000 0.262 145 N C -0.733 174.766 175.510 -0.018 0.000 0.974 145 N CA -0.588 52.488 53.050 0.043 0.000 0.933 145 N CB 1.501 40.004 38.487 0.027 0.000 1.137 145 N HN 0.417 nan 8.380 nan 0.000 0.498 146 V N 1.371 121.264 119.914 -0.035 0.000 3.109 146 V HA 0.614 4.407 4.120 -0.544 0.000 0.317 146 V C -0.264 175.765 176.094 -0.108 0.000 1.074 146 V CA -0.586 61.639 62.300 -0.126 0.000 1.033 146 V CB 1.525 33.230 31.823 -0.197 0.000 1.111 146 V HN 0.691 nan 8.190 nan 0.000 0.458 147 K N 1.738 122.024 120.400 -0.190 0.000 2.695 147 K HA 0.306 4.299 4.320 -0.544 0.000 0.255 147 K C -1.825 174.666 176.600 -0.181 0.000 1.016 147 K CA -0.422 55.794 56.287 -0.117 0.000 0.928 147 K CB 1.175 33.632 32.500 -0.070 0.000 1.235 147 K HN 0.870 nan 8.250 nan 0.000 0.467 148 W N 3.777 125.049 121.300 -0.046 0.000 2.272 148 W HA 0.283 4.607 4.660 -0.559 0.000 0.318 148 W C 0.038 176.509 176.519 -0.079 0.000 1.255 148 W CA -0.168 57.135 57.345 -0.070 0.000 1.200 148 W CB 1.024 30.430 29.460 -0.091 0.000 1.170 148 W HN 0.230 nan 8.180 nan 0.000 0.549 149 K N 5.264 125.827 120.400 0.272 0.000 2.565 149 K HA 0.351 4.344 4.320 -0.544 0.000 0.249 149 K C -0.951 175.711 176.600 0.104 0.000 0.958 149 K CA -0.894 55.467 56.287 0.124 0.000 0.806 149 K CB 1.776 34.314 32.500 0.063 0.000 1.194 149 K HN 0.463 nan 8.250 nan 0.000 0.434 150 I N -0.018 120.547 120.570 -0.009 0.000 2.330 150 I HA 0.399 4.242 4.170 -0.544 0.000 0.286 150 I C -0.628 175.528 176.117 0.065 0.000 1.025 150 I CA -0.231 61.058 61.300 -0.019 0.000 1.197 150 I CB 0.910 38.736 38.000 -0.289 0.000 1.358 150 I HN 0.715 nan 8.210 nan 0.000 0.467 151 D N 4.968 125.486 120.400 0.196 0.000 2.718 151 D HA -0.103 4.211 4.640 -0.544 0.000 0.242 151 D C 0.905 177.243 176.300 0.064 0.000 1.123 151 D CA 1.886 55.965 54.000 0.131 0.000 0.690 151 D CB -0.838 40.085 40.800 0.204 0.000 1.059 151 D HN 1.321 nan 8.370 nan 0.000 0.429 152 G N -1.420 107.410 108.800 0.050 0.000 3.642 152 G HA2 -0.252 3.381 3.960 -0.544 0.000 0.205 152 G HA3 -0.252 3.381 3.960 -0.544 0.000 0.205 152 G C 0.512 175.421 174.900 0.015 0.000 1.526 152 G CA 0.151 45.268 45.100 0.028 0.000 1.097 152 G HN 0.750 nan 8.290 nan 0.000 0.596 153 S N 2.197 117.897 115.700 -0.001 0.000 2.614 153 S HA 0.615 4.759 4.470 -0.544 0.000 0.265 153 S C 0.777 175.376 174.600 -0.002 0.000 1.303 153 S CA 0.714 58.911 58.200 -0.006 0.000 1.000 153 S CB 1.114 64.303 63.200 -0.019 0.000 0.935 153 S HN 1.350 nan 8.310 nan 0.000 0.551 154 E N 0.671 120.875 120.200 0.005 0.000 2.421 154 E HA 0.583 4.606 4.350 -0.544 0.000 0.253 154 E C -0.020 176.590 176.600 0.016 0.000 1.277 154 E CA -0.264 56.150 56.400 0.022 0.000 0.968 154 E CB 0.278 29.991 29.700 0.022 0.000 1.040 154 E HN 0.532 nan 8.360 nan 0.000 0.512 155 R N -1.185 119.343 120.500 0.047 0.000 2.604 155 R HA 0.407 4.420 4.340 -0.544 0.000 0.270 155 R C -0.131 176.203 176.300 0.056 0.000 1.052 155 R CA -0.004 56.110 56.100 0.024 0.000 0.902 155 R CB 1.533 31.828 30.300 -0.009 0.000 1.233 155 R HN 0.674 nan 8.270 nan 0.000 0.455 156 Q N 1.058 120.874 119.800 0.026 0.000 2.546 156 Q HA 0.243 4.256 4.340 -0.544 0.000 0.226 156 Q C -0.355 175.655 176.000 0.017 0.000 0.769 156 Q CA -0.160 55.666 55.803 0.040 0.000 0.954 156 Q CB 0.536 29.296 28.738 0.037 0.000 1.319 156 Q HN 0.485 nan 8.270 nan 0.000 0.534 157 N N 1.220 119.920 118.700 -0.001 0.000 2.950 157 N HA 0.167 4.580 4.740 -0.544 0.000 0.313 157 N C 0.234 175.725 175.510 -0.031 0.000 1.213 157 N CA 0.993 54.038 53.050 -0.010 0.000 1.184 157 N CB 0.199 38.680 38.487 -0.010 0.000 1.454 157 N HN 0.484 nan 8.380 nan 0.000 0.532 158 G N -1.857 106.923 108.800 -0.034 0.000 3.987 158 G HA2 -0.143 3.490 3.960 -0.544 0.000 0.220 158 G HA3 -0.143 3.490 3.960 -0.544 0.000 0.220 158 G C -0.057 174.789 174.900 -0.090 0.000 0.871 158 G CA -0.496 44.563 45.100 -0.069 0.000 0.881 158 G HN 0.236 nan 8.290 nan 0.000 0.674 159 V N 1.196 121.082 119.914 -0.047 0.000 3.096 159 V HA 0.581 4.374 4.120 -0.544 0.000 0.306 159 V C 0.410 176.516 176.094 0.020 0.000 1.088 159 V CA 0.246 62.541 62.300 -0.009 0.000 1.129 159 V CB 1.740 33.649 31.823 0.144 0.000 1.014 159 V HN 0.411 nan 8.190 nan 0.000 0.486 160 L N 3.544 124.789 121.223 0.036 0.000 2.568 160 L HA 0.508 4.521 4.340 -0.544 0.000 0.262 160 L C -0.679 176.208 176.870 0.027 0.000 0.980 160 L CA -0.290 54.571 54.840 0.035 0.000 0.882 160 L CB 1.247 43.310 42.059 0.008 0.000 1.198 160 L HN 0.657 nan 8.230 nan 0.000 0.425 161 N N 1.874 120.578 118.700 0.007 0.000 2.478 161 N HA 0.745 5.158 4.740 -0.544 0.000 0.275 161 N C -0.948 174.510 175.510 -0.086 0.000 1.221 161 N CA -0.586 52.369 53.050 -0.159 0.000 0.979 161 N CB 1.789 40.052 38.487 -0.373 0.000 1.202 161 N HN 0.392 nan 8.380 nan 0.000 0.564 162 S N -0.660 114.887 115.700 -0.255 0.000 2.482 162 S HA 0.199 4.342 4.470 -0.544 0.000 0.295 162 S C -1.728 172.901 174.600 0.047 0.000 1.038 162 S CA -0.855 57.392 58.200 0.078 0.000 0.968 162 S CB -0.258 62.992 63.200 0.083 0.000 1.182 162 S HN 0.462 nan 8.310 nan 0.000 0.441 163 W N 2.216 123.588 121.300 0.120 0.000 2.166 163 W HA 0.502 4.846 4.660 -0.527 0.000 0.364 163 W C 0.144 176.739 176.519 0.127 0.000 1.344 163 W CA -0.752 56.683 57.345 0.150 0.000 1.471 163 W CB 1.509 31.055 29.460 0.143 0.000 1.220 163 W HN 0.549 nan 8.180 nan 0.000 0.666 164 T N 1.683 116.491 114.554 0.423 0.000 2.963 164 T HA 0.095 4.119 4.350 -0.544 0.000 0.328 164 T C -0.944 173.905 174.700 0.248 0.000 1.048 164 T CA -0.650 61.596 62.100 0.244 0.000 1.033 164 T CB 0.211 69.159 68.868 0.133 0.000 1.010 164 T HN 0.217 nan 8.240 nan 0.000 0.469 165 D N 2.480 123.000 120.400 0.200 0.000 2.667 165 D HA -0.083 4.230 4.640 -0.544 0.000 0.226 165 D C 0.542 176.815 176.300 -0.044 0.000 1.137 165 D CA 0.079 54.171 54.000 0.153 0.000 0.855 165 D CB 0.417 41.268 40.800 0.086 0.000 1.194 165 D HN 0.499 nan 8.370 nan 0.000 0.492 166 Q N 0.975 120.645 119.800 -0.215 0.000 2.859 166 Q HA -0.187 3.827 4.340 -0.544 0.000 0.364 166 Q C -0.262 175.582 176.000 -0.260 0.000 1.067 166 Q CA 0.509 56.010 55.803 -0.504 0.000 1.162 166 Q CB 0.304 28.841 28.738 -0.334 0.000 1.023 166 Q HN 0.517 nan 8.270 nan 0.000 0.415 167 D N 2.319 122.554 120.400 -0.275 0.000 2.389 167 D HA -0.018 4.295 4.640 -0.544 0.000 0.247 167 D C -0.435 175.793 176.300 -0.120 0.000 1.128 167 D CA 0.142 54.046 54.000 -0.159 0.000 0.884 167 D CB 0.690 41.402 40.800 -0.147 0.000 1.194 167 D HN 0.630 nan 8.370 nan 0.000 0.441 168 S N 3.234 118.885 115.700 -0.082 0.000 4.120 168 S HA 0.169 4.313 4.470 -0.544 0.000 0.215 168 S C 0.515 175.081 174.600 -0.058 0.000 1.347 168 S CA -0.372 57.790 58.200 -0.062 0.000 0.889 168 S CB 0.800 63.974 63.200 -0.044 0.000 1.585 168 S HN 0.563 nan 8.310 nan 0.000 0.447 169 K N 0.794 121.153 120.400 -0.067 0.000 2.256 169 K HA 0.026 4.019 4.320 -0.544 0.000 0.130 169 K C 0.059 176.619 176.600 -0.066 0.000 2.157 169 K CA 1.261 57.514 56.287 -0.058 0.000 1.240 169 K CB -0.017 32.452 32.500 -0.051 0.000 2.378 169 K HN 0.516 nan 8.250 nan 0.000 0.491 170 D N -1.546 118.802 120.400 -0.087 0.000 2.957 170 D HA 0.303 4.616 4.640 -0.544 0.000 0.175 170 D C 0.944 177.162 176.300 -0.136 0.000 1.502 170 D CA 1.437 55.376 54.000 -0.102 0.000 1.524 170 D CB 0.273 41.018 40.800 -0.091 0.000 1.300 170 D HN 0.169 nan 8.370 nan 0.000 0.241 171 S N -0.854 114.746 115.700 -0.167 0.000 7.281 171 S HA 0.004 4.147 4.470 -0.544 0.000 0.048 171 S C 0.393 174.787 174.600 -0.343 0.000 1.495 171 S CA 0.974 59.042 58.200 -0.220 0.000 1.013 171 S CB -1.037 62.052 63.200 -0.184 0.000 1.073 171 S HN 1.055 nan 8.310 nan 0.000 0.541 172 T N 0.849 115.273 114.554 -0.217 0.000 1.266 172 T HA -0.088 3.935 4.350 -0.544 0.000 0.634 172 T C -0.085 174.226 174.700 -0.649 0.000 0.920 172 T CA 1.256 63.238 62.100 -0.196 0.000 3.090 172 T CB -1.624 67.198 68.868 -0.076 0.000 1.833 172 T HN 1.449 nan 8.240 nan 0.000 0.428 173 Y N -1.279 118.806 120.300 -0.359 0.000 2.905 173 Y HA 0.628 4.848 4.550 -0.550 0.000 0.322 173 Y C 0.016 175.716 175.900 -0.333 0.000 1.455 173 Y CA -0.668 57.163 58.100 -0.448 0.000 1.083 173 Y CB 1.818 39.820 38.460 -0.763 0.000 1.473 173 Y HN 1.150 nan 8.280 nan 0.000 0.449 174 S N 0.832 116.634 115.700 0.170 0.000 2.597 174 S HA 0.767 4.911 4.470 -0.544 0.000 0.274 174 S C -1.656 173.149 174.600 0.341 0.000 1.132 174 S CA -1.036 57.404 58.200 0.399 0.000 0.835 174 S CB 1.897 65.188 63.200 0.151 0.000 1.092 174 S HN 0.633 nan 8.310 nan 0.000 0.457 175 M N -0.098 119.625 119.600 0.206 0.000 2.365 175 M HA 0.674 4.827 4.480 -0.544 0.000 0.288 175 M C -0.857 175.437 176.300 -0.010 0.000 1.152 175 M CA -0.652 54.599 55.300 -0.081 0.000 0.948 175 M CB 2.055 34.322 32.600 -0.556 0.000 1.729 175 M HN 0.504 nan 8.290 nan 0.000 0.487 176 S N 1.496 117.203 115.700 0.011 0.000 2.452 176 S HA 0.537 4.680 4.470 -0.544 0.000 0.284 176 S C -0.199 174.428 174.600 0.044 0.000 1.171 176 S CA -0.410 57.901 58.200 0.185 0.000 1.064 176 S CB 0.787 64.114 63.200 0.212 0.000 0.967 176 S HN 0.705 nan 8.310 nan 0.000 0.484 177 S N 3.429 119.184 115.700 0.092 0.000 2.562 177 S HA 0.197 4.341 4.470 -0.544 0.000 0.246 177 S C 0.161 174.926 174.600 0.275 0.000 1.056 177 S CA -0.566 57.706 58.200 0.119 0.000 1.042 177 S CB -0.209 63.038 63.200 0.078 0.000 0.822 177 S HN 0.876 nan 8.310 nan 0.000 0.465 178 T N 3.116 117.746 114.554 0.127 0.000 2.772 178 T HA -0.043 3.980 4.350 -0.544 0.000 0.268 178 T C -0.320 174.292 174.700 -0.146 0.000 1.025 178 T CA 0.612 62.715 62.100 0.004 0.000 1.139 178 T CB -0.021 68.825 68.868 -0.036 0.000 1.053 178 T HN 0.292 nan 8.240 nan 0.000 0.483 179 L N 3.655 124.612 121.223 -0.444 0.000 2.381 179 L HA 0.584 4.597 4.340 -0.544 0.000 0.274 179 L C -0.460 176.125 176.870 -0.475 0.000 0.988 179 L CA -0.137 54.282 54.840 -0.701 0.000 0.824 179 L CB 2.191 43.285 42.059 -1.609 0.000 1.263 179 L HN 0.644 nan 8.230 nan 0.000 0.410 180 T N 6.259 120.619 114.554 -0.325 0.000 2.833 180 T HA 0.676 4.700 4.350 -0.544 0.000 0.297 180 T C -0.405 174.183 174.700 -0.188 0.000 1.015 180 T CA -0.265 61.697 62.100 -0.230 0.000 0.963 180 T CB 0.717 69.497 68.868 -0.147 0.000 0.955 180 T HN 0.361 nan 8.240 nan 0.000 0.449 181 L N 2.227 123.344 121.223 -0.178 0.000 2.347 181 L HA 0.719 4.733 4.340 -0.544 0.000 0.268 181 L C 1.101 177.948 176.870 -0.038 0.000 1.019 181 L CA -0.915 53.868 54.840 -0.095 0.000 0.806 181 L CB 0.470 42.491 42.059 -0.064 0.000 1.339 181 L HN 0.610 nan 8.230 nan 0.000 0.463 182 T N -3.468 111.095 114.554 0.015 0.000 2.922 182 T HA 0.270 4.294 4.350 -0.544 0.000 0.285 182 T C 0.881 175.637 174.700 0.092 0.000 1.005 182 T CA -0.712 61.409 62.100 0.035 0.000 1.061 182 T CB 1.215 70.103 68.868 0.034 0.000 1.007 182 T HN 0.626 nan 8.240 nan 0.000 0.502 183 K N 0.986 121.441 120.400 0.092 0.000 2.032 183 K HA -0.284 3.710 4.320 -0.544 0.000 0.218 183 K C 1.363 178.058 176.600 0.158 0.000 1.054 183 K CA 2.553 58.929 56.287 0.148 0.000 0.941 183 K CB -0.572 31.988 32.500 0.101 0.000 0.720 183 K HN 0.697 nan 8.250 nan 0.000 0.449 184 D N -0.031 120.427 120.400 0.098 0.000 2.190 184 D HA -0.193 4.120 4.640 -0.544 0.000 0.200 184 D C 1.758 178.116 176.300 0.096 0.000 0.992 184 D CA 1.500 55.545 54.000 0.074 0.000 0.854 184 D CB -0.012 40.817 40.800 0.049 0.000 0.936 184 D HN 0.496 nan 8.370 nan 0.000 0.462 185 E N -1.275 119.009 120.200 0.140 0.000 2.122 185 E HA -0.158 3.866 4.350 -0.544 0.000 0.190 185 E C 1.744 178.530 176.600 0.310 0.000 0.977 185 E CA 0.101 56.617 56.400 0.193 0.000 0.820 185 E CB -0.046 29.746 29.700 0.153 0.000 0.770 185 E HN 0.252 nan 8.360 nan 0.000 0.462 186 Y N 2.214 122.608 120.300 0.158 0.000 2.097 186 Y HA -0.140 4.086 4.550 -0.540 0.000 0.282 186 Y C 0.274 176.274 175.900 0.167 0.000 1.152 186 Y CA 1.540 59.784 58.100 0.240 0.000 1.136 186 Y CB -0.227 38.344 38.460 0.186 0.000 0.975 186 Y HN -0.048 nan 8.280 nan 0.000 0.498 187 E N 1.106 121.320 120.200 0.023 0.000 1.852 187 E HA 0.186 4.210 4.350 -0.544 0.000 0.276 187 E C 0.614 177.166 176.600 -0.080 0.000 1.163 187 E CA 0.073 56.394 56.400 -0.131 0.000 1.117 187 E CB 0.166 29.814 29.700 -0.086 0.000 1.124 187 E HN 0.367 nan 8.360 nan 0.000 0.458 188 R N 1.132 121.563 120.500 -0.115 0.000 2.208 188 R HA 0.035 4.049 4.340 -0.544 0.000 0.131 188 R C -0.411 175.527 176.300 -0.603 0.000 0.610 188 R CA -0.053 55.887 56.100 -0.267 0.000 1.080 188 R CB 0.480 30.674 30.300 -0.176 0.000 1.294 188 R HN 0.361 nan 8.270 nan 0.000 0.476 189 H N -1.458 117.607 119.070 -0.009 0.000 2.933 189 H HA 0.466 4.695 4.556 -0.545 0.000 0.310 189 H C -1.109 174.127 175.328 -0.153 0.000 1.351 189 H CA -0.859 55.191 56.048 0.004 0.000 1.137 189 H CB 1.750 31.607 29.762 0.158 0.000 1.853 189 H HN -0.034 nan 8.280 nan 0.000 0.539 190 N N -0.738 117.950 118.700 -0.019 0.000 3.039 190 N HA 0.105 4.518 4.740 -0.544 0.000 0.257 190 N C -1.033 174.344 175.510 -0.223 0.000 1.497 190 N CA -0.095 52.770 53.050 -0.308 0.000 0.861 190 N CB 2.397 40.758 38.487 -0.210 0.000 1.479 190 N HN 0.609 nan 8.380 nan 0.000 0.547 191 S N 0.627 116.137 115.700 -0.316 0.000 3.391 191 S HA -0.195 3.948 4.470 -0.544 0.000 0.458 191 S C -1.402 173.233 174.600 0.058 0.000 0.812 191 S CA 0.123 58.235 58.200 -0.147 0.000 1.366 191 S CB -1.446 61.728 63.200 -0.044 0.000 0.943 191 S HN 0.328 nan 8.310 nan 0.000 0.680 192 Y N 2.695 122.838 120.300 -0.261 0.000 2.341 192 Y HA 0.481 4.703 4.550 -0.547 0.000 0.340 192 Y C 1.141 177.045 175.900 0.007 0.000 0.997 192 Y CA -1.145 56.887 58.100 -0.114 0.000 1.149 192 Y CB 1.316 39.614 38.460 -0.271 0.000 1.171 192 Y HN 0.538 nan 8.280 nan 0.000 0.494 193 T N -0.798 113.890 114.554 0.223 0.000 2.918 193 T HA 0.403 4.426 4.350 -0.544 0.000 0.286 193 T C -0.575 174.015 174.700 -0.184 0.000 1.026 193 T CA -0.812 61.318 62.100 0.049 0.000 1.031 193 T CB 1.778 70.647 68.868 0.001 0.000 1.046 193 T HN 0.702 nan 8.240 nan 0.000 0.479 194 c N 3.021 121.417 118.600 -0.340 0.000 2.621 194 c HA 0.487 4.731 4.570 -0.544 0.000 0.272 194 c C 0.274 174.123 174.090 -0.403 0.000 1.119 194 c CA -0.583 55.329 56.329 -0.694 0.000 1.593 194 c CB -1.776 40.384 42.510 -0.583 0.000 1.749 194 c HN 1.061 nan 8.230 nan 0.000 0.420 195 E N 3.052 123.041 120.200 -0.353 0.000 2.316 195 E HA 0.562 4.585 4.350 -0.544 0.000 0.275 195 E C -0.229 176.242 176.600 -0.214 0.000 1.029 195 E CA 0.011 56.284 56.400 -0.212 0.000 0.871 195 E CB 0.856 30.468 29.700 -0.148 0.000 1.022 195 E HN 0.835 nan 8.360 nan 0.000 0.418 196 A N 3.805 126.531 122.820 -0.157 0.000 2.411 196 A HA 0.366 4.359 4.320 -0.544 0.000 0.285 196 A C -0.460 177.082 177.584 -0.071 0.000 1.129 196 A CA -0.790 51.164 52.037 -0.137 0.000 0.736 196 A CB 1.075 19.967 19.000 -0.181 0.000 1.186 196 A HN 0.650 nan 8.150 nan 0.000 0.445 197 T N 0.223 114.753 114.554 -0.040 0.000 2.856 197 T HA 0.624 4.648 4.350 -0.544 0.000 0.292 197 T C -0.397 174.344 174.700 0.068 0.000 0.980 197 T CA -0.281 61.821 62.100 0.004 0.000 1.091 197 T CB 0.857 69.721 68.868 -0.007 0.000 0.936 197 T HN 0.845 nan 8.240 nan 0.000 0.503 198 H N 1.814 120.860 119.070 -0.040 0.000 3.288 198 H HA 0.178 4.409 4.556 -0.541 0.000 0.337 198 H C 0.768 176.101 175.328 0.007 0.000 1.363 198 H CA -0.512 55.524 56.048 -0.021 0.000 1.641 198 H CB 0.709 30.443 29.762 -0.047 0.000 2.077 198 H HN 0.933 nan 8.280 nan 0.000 0.522 199 K N 1.314 121.626 120.400 -0.146 0.000 2.666 199 K HA -0.370 3.624 4.320 -0.544 0.000 0.196 199 K C 1.416 178.048 176.600 0.052 0.000 0.808 199 K CA 3.746 59.982 56.287 -0.085 0.000 0.967 199 K CB -0.591 31.795 32.500 -0.190 0.000 1.358 199 K HN 0.709 nan 8.250 nan 0.000 0.576 200 T N -1.563 113.100 114.554 0.181 0.000 2.869 200 T HA -0.097 3.926 4.350 -0.544 0.000 0.270 200 T C 0.833 175.618 174.700 0.142 0.000 1.082 200 T CA 1.420 63.645 62.100 0.209 0.000 1.123 200 T CB -0.151 68.908 68.868 0.318 0.000 0.856 200 T HN 0.196 nan 8.240 nan 0.000 0.499 201 S N 0.705 116.487 115.700 0.137 0.000 2.519 201 S HA 0.425 4.569 4.470 -0.544 0.000 0.309 201 S C 0.867 175.498 174.600 0.052 0.000 1.100 201 S CA -0.851 57.395 58.200 0.077 0.000 1.059 201 S CB 1.912 65.150 63.200 0.062 0.000 1.008 201 S HN 0.308 nan 8.310 nan 0.000 0.478 202 T N 1.370 115.944 114.554 0.035 0.000 2.942 202 T HA -0.025 3.998 4.350 -0.544 0.000 0.265 202 T C 0.948 175.657 174.700 0.015 0.000 1.062 202 T CA 0.610 62.724 62.100 0.022 0.000 1.139 202 T CB -0.076 68.803 68.868 0.017 0.000 0.883 202 T HN 0.682 nan 8.240 nan 0.000 0.468 203 S N 3.022 118.731 115.700 0.014 0.000 2.422 203 S HA 0.393 4.536 4.470 -0.544 0.000 0.298 203 S C -2.722 171.879 174.600 0.002 0.000 1.118 203 S CA -1.695 56.508 58.200 0.005 0.000 1.083 203 S CB 0.580 63.782 63.200 0.004 0.000 0.971 203 S HN 0.144 nan 8.310 nan 0.000 0.478 204 P HA 0.019 nan 4.420 nan 0.000 0.256 204 P C -0.335 176.948 177.300 -0.028 0.000 1.173 204 P CA 0.112 63.202 63.100 -0.016 0.000 0.768 204 P CB 0.156 31.842 31.700 -0.023 0.000 0.758 205 I N 4.155 124.703 120.570 -0.036 0.000 2.581 205 I HA -0.018 3.825 4.170 -0.544 0.000 0.285 205 I C 1.062 177.135 176.117 -0.073 0.000 1.129 205 I CA 0.028 61.297 61.300 -0.052 0.000 1.397 205 I CB 0.351 38.313 38.000 -0.063 0.000 1.399 205 I HN 0.190 nan 8.210 nan 0.000 0.537 206 V N 3.910 123.787 119.914 -0.060 0.000 2.769 206 V HA 0.790 4.583 4.120 -0.544 0.000 0.312 206 V C -0.480 175.579 176.094 -0.059 0.000 1.058 206 V CA -0.824 61.435 62.300 -0.068 0.000 0.952 206 V CB 1.989 33.784 31.823 -0.047 0.000 1.019 206 V HN 0.713 nan 8.190 nan 0.000 0.445 207 K N 1.988 122.350 120.400 -0.063 0.000 2.571 207 K HA 0.717 4.710 4.320 -0.544 0.000 0.252 207 K C -0.913 175.689 176.600 0.004 0.000 0.956 207 K CA 0.458 56.724 56.287 -0.036 0.000 0.822 207 K CB 2.083 34.549 32.500 -0.056 0.000 1.286 207 K HN 1.431 nan 8.250 nan 0.000 0.439 208 S N 1.831 117.563 115.700 0.054 0.000 2.638 208 S HA 0.874 5.018 4.470 -0.544 0.000 0.274 208 S C -1.314 173.407 174.600 0.203 0.000 1.157 208 S CA -0.951 57.318 58.200 0.114 0.000 0.826 208 S CB 1.089 64.316 63.200 0.045 0.000 1.139 208 S HN 0.784 nan 8.310 nan 0.000 0.474 209 F N -0.367 119.632 119.950 0.081 0.000 2.605 209 F HA 0.760 4.965 4.527 -0.537 0.000 0.320 209 F C -1.633 174.180 175.800 0.021 0.000 1.159 209 F CA -0.878 57.149 58.000 0.045 0.000 0.999 209 F CB 0.574 39.605 39.000 0.052 0.000 1.258 209 F HN 0.524 nan 8.300 nan 0.000 0.464 210 N N 3.279 121.942 118.700 -0.061 0.000 2.487 210 N HA 0.451 4.864 4.740 -0.544 0.000 0.292 210 N C 0.640 176.128 175.510 -0.037 0.000 1.108 210 N CA -0.935 51.997 53.050 -0.196 0.000 0.956 210 N CB 1.504 39.929 38.487 -0.103 0.000 1.176 210 N HN 0.644 nan 8.380 nan 0.000 0.484 211 R N 0.630 121.039 120.500 -0.152 0.000 2.117 211 R HA -0.115 3.898 4.340 -0.544 0.000 0.243 211 R C 0.030 176.333 176.300 0.005 0.000 1.143 211 R CA 1.033 57.110 56.100 -0.038 0.000 0.968 211 R CB -0.586 29.577 30.300 -0.227 0.000 0.863 211 R HN 0.652 nan 8.270 nan 0.000 0.444 212 N N 0.778 119.459 118.700 -0.032 0.000 2.971 212 N HA -0.006 4.408 4.740 -0.544 0.000 0.294 212 N C 0.290 175.808 175.510 0.014 0.000 1.210 212 N CA 0.653 53.694 53.050 -0.016 0.000 1.157 212 N CB 0.873 39.338 38.487 -0.035 0.000 1.450 212 N HN 0.389 nan 8.380 nan 0.000 0.527 213 E N 0.131 120.356 120.200 0.042 0.000 2.306 213 E HA 0.174 4.197 4.350 -0.544 0.000 0.201 213 E C 0.504 177.120 176.600 0.027 0.000 0.874 213 E CA 0.599 57.028 56.400 0.047 0.000 0.972 213 E CB 0.426 30.177 29.700 0.084 0.000 0.957 213 E HN 0.646 nan 8.360 nan 0.000 0.492 214 C N 0.000 119.315 119.300 0.025 0.000 2.653 214 C HA 0.000 4.133 4.460 -0.544 0.000 0.325 214 C CA 0.000 59.027 59.018 0.015 0.000 1.963 214 C CB 0.000 27.749 27.740 0.014 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568