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 6fab_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQIPSS LSASLGDRVS IScRASQDIN NFLNWYQQKP DGTIKLLIYF DATA SEQUENCE TSRSQSGVPS RFSGSGSGTD YSLTISNLEQ EDIATYFcQQ GNALPRTFGG 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 0.000 176.307 176.300 0.011 0.000 2.045 1 D CA 0.000 54.005 54.000 0.008 0.000 0.868 1 D CB 0.000 40.806 40.800 0.011 0.000 0.688 2 I N 1.243 121.818 120.570 0.007 0.000 2.315 2 I HA 0.179 4.349 4.170 0.000 0.000 0.291 2 I C 0.363 176.490 176.117 0.015 0.000 1.006 2 I CA -0.556 60.752 61.300 0.013 0.000 1.265 2 I CB 1.077 39.082 38.000 0.008 0.000 1.387 2 I HN 0.111 nan 8.210 nan 0.000 0.475 3 Q N 7.493 127.308 119.800 0.025 0.000 2.288 3 Q HA 0.311 4.651 4.340 0.000 0.000 0.254 3 Q C -1.285 174.737 176.000 0.037 0.000 0.932 3 Q CA -0.161 55.661 55.803 0.033 0.000 0.902 3 Q CB 1.364 30.123 28.738 0.035 0.000 1.203 3 Q HN 0.481 nan 8.270 nan 0.000 0.415 4 M N 2.993 122.620 119.600 0.046 0.000 2.243 4 M HA 0.323 4.803 4.480 0.000 0.000 0.324 4 M C -0.840 175.501 176.300 0.068 0.000 1.031 4 M CA -0.461 54.866 55.300 0.046 0.000 0.949 4 M CB 1.651 34.267 32.600 0.027 0.000 1.615 4 M HN 0.427 nan 8.290 nan 0.000 0.430 5 T N 3.471 118.067 114.554 0.071 0.000 2.786 5 T HA 0.477 4.827 4.350 0.000 0.000 0.283 5 T C -0.242 174.518 174.700 0.099 0.000 0.992 5 T CA -0.488 61.660 62.100 0.081 0.000 0.954 5 T CB 1.304 70.213 68.868 0.068 0.000 0.934 5 T HN 0.494 nan 8.240 nan 0.000 0.440 6 Q N 2.872 122.740 119.800 0.113 0.000 2.290 6 Q HA 0.610 4.950 4.340 0.000 0.000 0.259 6 Q C -0.593 175.478 176.000 0.118 0.000 0.941 6 Q CA -0.508 55.383 55.803 0.146 0.000 0.912 6 Q CB 1.512 30.353 28.738 0.171 0.000 1.244 6 Q HN 0.618 nan 8.270 nan 0.000 0.441 7 I N 3.651 124.291 120.570 0.116 0.000 2.569 7 I HA 0.525 4.695 4.170 0.000 0.000 0.296 7 I C -2.191 173.975 176.117 0.083 0.000 1.028 7 I CA -2.418 58.931 61.300 0.082 0.000 1.082 7 I CB 1.791 39.830 38.000 0.064 0.000 1.264 7 I HN 0.466 nan 8.210 nan 0.000 0.429 8 P HA 0.264 nan 4.420 nan 0.000 0.293 8 P C -0.025 177.307 177.300 0.054 0.000 1.304 8 P CA -0.410 62.720 63.100 0.050 0.000 0.767 8 P CB 1.022 32.743 31.700 0.036 0.000 1.247 9 S N -1.850 113.874 115.700 0.040 0.000 2.503 9 S HA 0.123 4.593 4.470 0.000 0.000 0.217 9 S C 0.909 175.524 174.600 0.026 0.000 0.999 9 S CA 0.255 58.474 58.200 0.033 0.000 0.914 9 S CB -0.064 63.150 63.200 0.023 0.000 0.782 9 S HN 0.400 nan 8.310 nan 0.000 0.520 10 S N 1.054 116.771 115.700 0.027 0.000 2.549 10 S HA 0.714 5.184 4.470 0.000 0.000 0.280 10 S C -1.714 172.909 174.600 0.038 0.000 1.109 10 S CA -0.554 57.663 58.200 0.030 0.000 0.905 10 S CB 1.870 65.076 63.200 0.010 0.000 1.081 10 S HN 0.197 nan 8.310 nan 0.000 0.477 11 L N 2.892 124.145 121.223 0.051 0.000 2.543 11 L HA 0.575 4.915 4.340 0.000 0.000 0.265 11 L C -1.221 175.688 176.870 0.066 0.000 0.945 11 L CA -0.236 54.632 54.840 0.047 0.000 0.869 11 L CB 1.819 43.899 42.059 0.035 0.000 1.294 11 L HN 0.699 nan 8.230 nan 0.000 0.405 12 S N 3.675 119.418 115.700 0.072 0.000 2.462 12 S HA 0.953 5.423 4.470 0.000 0.000 0.294 12 S C -0.097 174.544 174.600 0.067 0.000 1.144 12 S CA -0.438 57.824 58.200 0.102 0.000 1.088 12 S CB 1.746 65.038 63.200 0.154 0.000 1.009 12 S HN 0.852 nan 8.310 nan 0.000 0.484 13 A N 2.247 125.097 122.820 0.050 0.000 2.556 13 A HA 0.826 5.146 4.320 0.000 0.000 0.294 13 A C -0.302 177.285 177.584 0.006 0.000 1.091 13 A CA -0.856 51.192 52.037 0.017 0.000 0.704 13 A CB 1.173 20.169 19.000 -0.006 0.000 1.300 13 A HN 0.638 nan 8.150 nan 0.000 0.406 14 S N 0.271 115.965 115.700 -0.011 0.000 2.601 14 S HA 0.471 4.941 4.470 0.000 0.000 0.271 14 S C 0.011 174.594 174.600 -0.028 0.000 1.305 14 S CA -0.503 57.683 58.200 -0.024 0.000 1.022 14 S CB 0.622 63.806 63.200 -0.026 0.000 0.940 14 S HN 0.599 nan 8.310 nan 0.000 0.525 15 L N 2.250 123.455 121.223 -0.031 0.000 2.490 15 L HA 0.415 4.755 4.340 0.000 0.000 0.274 15 L C 1.405 178.253 176.870 -0.038 0.000 1.201 15 L CA 1.780 56.601 54.840 -0.032 0.000 0.869 15 L CB -0.273 41.769 42.059 -0.029 0.000 1.123 15 L HN 1.032 nan 8.230 nan 0.000 0.484 16 G N 1.963 110.736 108.800 -0.046 0.000 2.213 16 G HA2 -0.230 3.730 3.960 0.000 0.000 0.236 16 G HA3 -0.230 3.730 3.960 0.000 0.000 0.236 16 G C 0.294 175.158 174.900 -0.059 0.000 0.991 16 G CA 0.081 45.151 45.100 -0.050 0.000 0.629 16 G HN 0.579 nan 8.290 nan 0.000 0.517 17 D N 0.067 120.432 120.400 -0.059 0.000 2.358 17 D HA 0.474 5.114 4.640 0.000 0.000 0.244 17 D C 0.820 177.068 176.300 -0.088 0.000 1.163 17 D CA -0.264 53.698 54.000 -0.063 0.000 0.945 17 D CB 0.568 41.337 40.800 -0.051 0.000 1.152 17 D HN 0.403 nan 8.370 nan 0.000 0.451 18 R N 1.007 121.455 120.500 -0.086 0.000 2.229 18 R HA 0.431 4.771 4.340 0.000 0.000 0.328 18 R C -1.328 174.906 176.300 -0.110 0.000 1.009 18 R CA -0.484 55.551 56.100 -0.108 0.000 0.864 18 R CB 0.458 30.704 30.300 -0.091 0.000 1.085 18 R HN 0.139 nan 8.270 nan 0.000 0.453 19 V N 2.991 122.817 119.914 -0.146 0.000 2.630 19 V HA 0.416 4.536 4.120 0.000 0.000 0.305 19 V C -0.355 175.643 176.094 -0.161 0.000 1.046 19 V CA -0.440 61.775 62.300 -0.142 0.000 0.934 19 V CB 2.111 33.836 31.823 -0.163 0.000 1.003 19 V HN 0.814 nan 8.190 nan 0.000 0.451 20 S N 3.793 119.414 115.700 -0.131 0.000 2.538 20 S HA 0.728 5.198 4.470 0.000 0.000 0.288 20 S C -0.904 173.628 174.600 -0.113 0.000 1.108 20 S CA -0.419 57.700 58.200 -0.135 0.000 0.971 20 S CB 1.190 64.338 63.200 -0.086 0.000 1.041 20 S HN 0.503 nan 8.310 nan 0.000 0.483 21 I N 2.992 123.473 120.570 -0.148 0.000 2.474 21 I HA 0.489 4.660 4.170 0.000 0.000 0.294 21 I C -0.051 176.118 176.117 0.085 0.000 1.005 21 I CA -0.501 60.765 61.300 -0.056 0.000 1.113 21 I CB 2.225 40.129 38.000 -0.161 0.000 1.289 21 I HN 0.637 nan 8.210 nan 0.000 0.436 22 S N 4.107 119.921 115.700 0.191 0.000 2.566 22 S HA 0.687 5.157 4.470 0.000 0.000 0.298 22 S C -0.942 173.861 174.600 0.337 0.000 1.083 22 S CA -0.763 57.593 58.200 0.261 0.000 0.978 22 S CB 2.085 65.368 63.200 0.139 0.000 1.073 22 S HN 0.742 nan 8.310 nan 0.000 0.491 23 c N 2.543 121.358 118.600 0.359 0.000 2.481 23 c HA 0.735 5.305 4.570 0.000 0.000 0.324 23 c C -0.843 173.384 174.090 0.228 0.000 1.170 23 c CA -0.380 56.101 56.329 0.253 0.000 1.361 23 c CB 0.346 42.942 42.510 0.143 0.000 1.977 23 c HN 1.041 nan 8.230 nan 0.000 0.459 24 R N 4.067 124.661 120.500 0.157 0.000 2.670 24 R HA 0.811 5.152 4.340 0.000 0.000 0.289 24 R C -0.533 175.839 176.300 0.119 0.000 0.965 24 R CA -0.424 55.762 56.100 0.144 0.000 0.899 24 R CB 1.965 32.321 30.300 0.093 0.000 1.173 24 R HN 0.796 nan 8.270 nan 0.000 0.456 25 A N 0.685 123.584 122.820 0.132 0.000 2.311 25 A HA 0.363 4.683 4.320 0.000 0.000 0.334 25 A C 0.977 178.602 177.584 0.069 0.000 1.139 25 A CA -0.608 51.482 52.037 0.088 0.000 0.830 25 A CB 1.246 20.303 19.000 0.094 0.000 1.234 25 A HN 0.850 nan 8.150 nan 0.000 0.483 26 S N 0.017 115.747 115.700 0.051 0.000 2.423 26 S HA -0.036 4.434 4.470 0.000 0.000 0.231 26 S C 0.627 175.252 174.600 0.041 0.000 1.014 26 S CA 1.145 59.370 58.200 0.042 0.000 0.965 26 S CB -0.441 62.779 63.200 0.033 0.000 0.785 26 S HN 0.814 nan 8.310 nan 0.000 0.495 27 Q N 0.009 119.837 119.800 0.047 0.000 2.544 27 Q HA 0.476 4.816 4.340 0.000 0.000 0.291 27 Q C -1.692 174.346 176.000 0.062 0.000 1.068 27 Q CA -1.135 54.695 55.803 0.045 0.000 0.785 27 Q CB 0.520 29.281 28.738 0.039 0.000 1.481 27 Q HN 0.032 nan 8.270 nan 0.000 0.430 28 D N 0.528 120.963 120.400 0.058 0.000 2.458 28 D HA 0.023 4.663 4.640 0.000 0.000 0.243 28 D C -0.201 176.149 176.300 0.083 0.000 1.146 28 D CA 0.161 54.205 54.000 0.073 0.000 0.877 28 D CB 0.834 41.662 40.800 0.047 0.000 1.176 28 D HN 0.542 nan 8.370 nan 0.000 0.461 29 I N 2.894 123.534 120.570 0.117 0.000 4.018 29 I HA 0.092 4.262 4.170 0.000 0.000 0.337 29 I C 0.494 176.630 176.117 0.031 0.000 1.327 29 I CA -0.028 61.323 61.300 0.084 0.000 1.100 29 I CB -0.695 37.337 38.000 0.053 0.000 1.025 29 I HN 0.524 nan 8.210 nan 0.000 0.396 30 N N 1.673 120.374 118.700 0.002 0.000 2.735 30 N HA -0.302 4.438 4.740 0.000 0.000 0.248 30 N C 0.304 175.595 175.510 -0.365 0.000 1.083 30 N CA 0.881 53.832 53.050 -0.166 0.000 0.703 30 N CB -1.249 37.102 38.487 -0.225 0.000 1.005 30 N HN 0.465 nan 8.380 nan 0.000 0.550 31 N N -3.306 115.352 118.700 -0.069 0.000 2.857 31 N HA -0.241 4.499 4.740 0.000 0.000 0.242 31 N C -1.053 174.417 175.510 -0.066 0.000 0.983 31 N CA 1.362 54.396 53.050 -0.027 0.000 0.934 31 N CB -0.993 37.457 38.487 -0.061 0.000 1.115 31 N HN 0.346 nan 8.380 nan 0.000 0.593 32 F N 1.350 121.372 119.950 0.119 0.000 2.619 32 F HA 0.357 4.885 4.527 0.000 0.000 0.350 32 F C 0.519 176.247 175.800 -0.120 0.000 1.259 32 F CA -0.376 57.660 58.000 0.059 0.000 1.204 32 F CB 0.252 39.247 39.000 -0.008 0.000 1.556 32 F HN 0.033 nan 8.300 nan 0.000 0.650 33 L N 3.719 124.925 121.223 -0.028 0.000 2.438 33 L HA 0.512 4.852 4.340 0.000 0.000 0.270 33 L C -1.356 175.436 176.870 -0.129 0.000 0.972 33 L CA -0.369 54.311 54.840 -0.267 0.000 0.831 33 L CB 1.746 43.353 42.059 -0.753 0.000 1.273 33 L HN 0.441 nan 8.230 nan 0.000 0.405 34 N N 3.799 122.397 118.700 -0.171 0.000 2.272 34 N HA 0.560 5.300 4.740 0.000 0.000 0.305 34 N C -1.772 173.566 175.510 -0.285 0.000 1.103 34 N CA -0.447 52.523 53.050 -0.134 0.000 0.791 34 N CB 1.734 40.152 38.487 -0.114 0.000 1.356 34 N HN 0.443 nan 8.380 nan 0.000 0.486 35 W N 1.287 122.443 121.300 -0.239 0.000 2.632 35 W HA 0.483 5.143 4.660 0.000 0.000 0.328 35 W C -0.991 175.357 176.519 -0.284 0.000 1.044 35 W CA -0.401 56.890 57.345 -0.091 0.000 1.225 35 W CB 0.976 30.455 29.460 0.032 0.000 1.396 35 W HN 0.405 nan 8.180 nan 0.000 0.499 36 Y N 1.125 121.728 120.300 0.506 0.000 2.536 36 Y HA 0.410 4.960 4.550 0.000 0.000 0.347 36 Y C -0.187 175.902 175.900 0.315 0.000 1.000 36 Y CA -1.363 56.950 58.100 0.356 0.000 1.051 36 Y CB 2.150 40.799 38.460 0.316 0.000 1.259 36 Y HN 0.266 nan 8.280 nan 0.000 0.468 37 Q N 2.340 122.290 119.800 0.251 0.000 2.330 37 Q HA 0.353 4.693 4.340 0.000 0.000 0.269 37 Q C -1.604 174.395 176.000 -0.001 0.000 1.022 37 Q CA -0.905 54.851 55.803 -0.078 0.000 0.796 37 Q CB 1.990 30.623 28.738 -0.176 0.000 1.271 37 Q HN 0.812 nan 8.270 nan 0.000 0.450 38 Q N 3.470 123.243 119.800 -0.044 0.000 2.348 38 Q HA 0.327 4.667 4.340 0.000 0.000 0.265 38 Q C -1.251 174.724 176.000 -0.042 0.000 0.998 38 Q CA -0.605 55.220 55.803 0.037 0.000 0.831 38 Q CB 1.321 30.180 28.738 0.201 0.000 1.251 38 Q HN 0.386 nan 8.270 nan 0.000 0.456 39 K N 3.618 124.005 120.400 -0.022 0.000 2.102 39 K HA 0.420 4.740 4.320 0.000 0.000 0.244 39 K C -2.495 174.106 176.600 0.002 0.000 1.021 39 K CA -1.754 54.523 56.287 -0.017 0.000 0.913 39 K CB 0.532 33.032 32.500 -0.001 0.000 1.062 39 K HN 0.387 nan 8.250 nan 0.000 0.485 40 P HA 0.030 nan 4.420 nan 0.000 0.265 40 P C -1.253 176.057 177.300 0.018 0.000 1.193 40 P CA 0.617 63.729 63.100 0.020 0.000 0.765 40 P CB 0.313 32.027 31.700 0.024 0.000 0.823 41 D N 2.668 123.080 120.400 0.020 0.000 2.746 41 D HA -0.148 4.492 4.640 0.000 0.000 0.236 41 D C 1.177 177.483 176.300 0.009 0.000 1.129 41 D CA 1.889 55.898 54.000 0.015 0.000 0.691 41 D CB -1.782 39.026 40.800 0.013 0.000 1.077 41 D HN 0.768 nan 8.370 nan 0.000 0.432 42 G N -1.141 107.665 108.800 0.011 0.000 2.196 42 G HA2 -0.348 3.612 3.960 0.000 0.000 0.268 42 G HA3 -0.348 3.612 3.960 0.000 0.000 0.268 42 G C 0.549 175.446 174.900 -0.005 0.000 0.975 42 G CA 1.135 46.237 45.100 0.004 0.000 0.648 42 G HN 0.990 nan 8.290 nan 0.000 0.538 43 T N -0.628 113.925 114.554 -0.001 0.000 2.907 43 T HA 0.576 4.926 4.350 0.000 0.000 0.298 43 T C 0.304 175.007 174.700 0.005 0.000 1.017 43 T CA 0.114 62.212 62.100 -0.003 0.000 1.118 43 T CB 2.508 71.378 68.868 0.003 0.000 0.948 43 T HN 1.306 nan 8.240 nan 0.000 0.531 44 I N -0.006 120.566 120.570 0.003 0.000 2.545 44 I HA 0.703 4.874 4.170 0.000 0.000 0.292 44 I C -1.130 175.030 176.117 0.073 0.000 1.040 44 I CA -1.061 60.259 61.300 0.034 0.000 1.068 44 I CB 1.809 39.798 38.000 -0.018 0.000 1.251 44 I HN 0.581 nan 8.210 nan 0.000 0.424 45 K N 6.846 127.321 120.400 0.125 0.000 2.371 45 K HA 0.478 4.798 4.320 0.000 0.000 0.251 45 K C -1.243 175.494 176.600 0.228 0.000 0.934 45 K CA -0.856 55.515 56.287 0.141 0.000 0.798 45 K CB 2.552 35.089 32.500 0.061 0.000 1.204 45 K HN 0.613 nan 8.250 nan 0.000 0.427 46 L N 3.936 125.287 121.223 0.213 0.000 2.410 46 L HA 0.009 4.350 4.340 0.000 0.000 0.273 46 L C 0.014 176.901 176.870 0.029 0.000 1.152 46 L CA 0.030 54.931 54.840 0.101 0.000 0.855 46 L CB 0.564 42.683 42.059 0.101 0.000 1.129 46 L HN 0.643 nan 8.230 nan 0.000 0.463 47 L N 5.775 126.986 121.223 -0.019 0.000 2.433 47 L HA 0.333 4.673 4.340 0.000 0.000 0.200 47 L C 0.176 177.073 176.870 0.046 0.000 1.059 47 L CA 0.816 55.636 54.840 -0.033 0.000 0.835 47 L CB 0.335 42.323 42.059 -0.119 0.000 1.076 47 L HN 0.391 nan 8.230 nan 0.000 0.481 48 I N -0.554 120.069 120.570 0.088 0.000 2.619 48 I HA 0.266 4.436 4.170 0.000 0.000 0.292 48 I C -1.010 175.218 176.117 0.185 0.000 1.100 48 I CA -0.715 60.660 61.300 0.125 0.000 1.043 48 I CB 1.865 39.957 38.000 0.153 0.000 1.239 48 I HN 0.109 nan 8.210 nan 0.000 0.420 49 Y N 3.962 124.315 120.300 0.089 0.000 2.633 49 Y HA 0.652 5.202 4.550 0.000 0.000 0.339 49 Y C -0.093 175.939 175.900 0.219 0.000 1.045 49 Y CA -2.029 56.139 58.100 0.113 0.000 1.098 49 Y CB 0.537 39.057 38.460 0.099 0.000 1.296 49 Y HN 0.385 nan 8.280 nan 0.000 0.494 50 F N 2.144 122.214 119.950 0.201 0.000 2.417 50 F HA -0.211 4.316 4.527 0.000 0.000 0.225 50 F C 0.721 176.546 175.800 0.042 0.000 1.032 50 F CA 1.628 59.717 58.000 0.149 0.000 0.919 50 F CB -1.377 37.756 39.000 0.222 0.000 1.012 50 F HN 1.141 nan 8.300 nan 0.000 0.819 51 T N 2.566 117.189 114.554 0.115 0.000 4.221 51 T HA -0.171 4.179 4.350 0.000 0.000 0.343 51 T C 0.700 175.467 174.700 0.111 0.000 0.755 51 T CA 1.637 63.761 62.100 0.041 0.000 1.949 51 T CB -1.482 67.367 68.868 -0.031 0.000 1.874 51 T HN 2.143 nan 8.240 nan 0.000 0.890 52 S N -0.488 115.306 115.700 0.156 0.000 3.368 52 S HA -0.299 4.172 4.470 0.000 0.000 0.632 52 S C 0.765 175.369 174.600 0.007 0.000 2.690 52 S CA 1.336 59.654 58.200 0.196 0.000 3.124 52 S CB -0.939 62.462 63.200 0.336 0.000 0.317 52 S HN 1.843 nan 8.310 nan 0.000 1.617 53 R N 0.249 120.728 120.500 -0.034 0.000 1.732 53 R HA -0.218 4.122 4.340 0.000 0.000 0.091 53 R C 0.111 176.317 176.300 -0.156 0.000 0.933 53 R CA 2.825 58.864 56.100 -0.103 0.000 1.938 53 R CB -1.991 28.216 30.300 -0.156 0.000 0.530 53 R HN 0.856 nan 8.270 nan 0.000 0.704 54 S N 0.705 116.241 115.700 -0.275 0.000 2.457 54 S HA 0.419 4.889 4.470 0.000 0.000 0.289 54 S C -0.429 173.939 174.600 -0.386 0.000 1.163 54 S CA -0.483 57.448 58.200 -0.449 0.000 1.078 54 S CB 1.645 64.284 63.200 -0.936 0.000 0.987 54 S HN 0.363 nan 8.310 nan 0.000 0.482 55 Q N 1.370 121.073 119.800 -0.161 0.000 2.241 55 Q HA 0.357 4.697 4.340 0.000 0.000 0.254 55 Q C 0.889 176.974 176.000 0.142 0.000 0.917 55 Q CA -0.248 55.558 55.803 0.006 0.000 0.919 55 Q CB 1.136 29.893 28.738 0.033 0.000 1.237 55 Q HN 0.680 nan 8.270 nan 0.000 0.434 56 S N 2.194 118.019 115.700 0.208 0.000 2.395 56 S HA 0.155 4.625 4.470 0.000 0.000 0.225 56 S C 0.774 175.457 174.600 0.139 0.000 1.027 56 S CA 1.095 59.442 58.200 0.245 0.000 0.965 56 S CB 0.035 63.353 63.200 0.197 0.000 0.812 56 S HN 0.982 nan 8.310 nan 0.000 0.482 57 G N 0.729 109.588 108.800 0.098 0.000 2.542 57 G HA2 0.049 4.009 3.960 0.000 0.000 0.223 57 G HA3 0.049 4.009 3.960 0.000 0.000 0.223 57 G C -0.148 174.790 174.900 0.063 0.000 1.041 57 G CA -0.142 45.003 45.100 0.076 0.000 0.928 57 G HN 0.982 nan 8.290 nan 0.000 0.558 58 V N -2.270 117.683 119.914 0.065 0.000 3.336 58 V HA 0.955 5.075 4.120 0.000 0.000 0.314 58 V C -1.887 174.287 176.094 0.133 0.000 1.088 58 V CA -2.357 59.976 62.300 0.054 0.000 1.033 58 V CB 0.932 32.724 31.823 -0.051 0.000 1.181 58 V HN 0.029 nan 8.190 nan 0.000 0.449 59 P HA 0.142 nan 4.420 nan 0.000 0.268 59 P C 0.666 178.092 177.300 0.210 0.000 1.208 59 P CA 0.613 63.846 63.100 0.222 0.000 0.777 59 P CB 0.476 32.337 31.700 0.269 0.000 0.875 60 S N 1.605 117.369 115.700 0.106 0.000 2.607 60 S HA -0.100 4.370 4.470 0.000 0.000 0.224 60 S C 1.341 175.951 174.600 0.016 0.000 0.969 60 S CA 0.089 58.327 58.200 0.063 0.000 0.927 60 S CB -0.608 62.610 63.200 0.031 0.000 0.772 60 S HN 0.543 nan 8.310 nan 0.000 0.533 61 R N -0.184 120.296 120.500 -0.034 0.000 2.299 61 R HA 0.209 4.549 4.340 0.000 0.000 0.197 61 R C -0.672 175.438 176.300 -0.317 0.000 0.971 61 R CA -0.009 55.975 56.100 -0.193 0.000 1.030 61 R CB -0.396 29.742 30.300 -0.271 0.000 0.932 61 R HN 0.387 nan 8.270 nan 0.000 0.477 62 F N 2.208 122.123 119.950 -0.058 0.000 2.411 62 F HA 0.284 4.811 4.527 0.000 0.000 0.350 62 F C 0.571 176.313 175.800 -0.096 0.000 1.114 62 F CA -0.140 57.805 58.000 -0.091 0.000 1.135 62 F CB 1.628 40.596 39.000 -0.053 0.000 1.120 62 F HN 0.103 nan 8.300 nan 0.000 0.495 63 S N 1.972 117.674 115.700 0.003 0.000 2.651 63 S HA 0.985 5.455 4.470 0.000 0.000 0.279 63 S C -0.682 173.873 174.600 -0.075 0.000 1.148 63 S CA -0.593 57.592 58.200 -0.024 0.000 0.837 63 S CB 1.953 65.124 63.200 -0.048 0.000 1.138 63 S HN 0.923 nan 8.310 nan 0.000 0.478 64 G N -0.093 108.679 108.800 -0.047 0.000 2.695 64 G HA2 0.767 4.727 3.960 0.000 0.000 0.290 64 G HA3 0.767 4.727 3.960 0.000 0.000 0.290 64 G C -0.884 174.033 174.900 0.027 0.000 1.410 64 G CA -0.226 44.855 45.100 -0.032 0.000 0.844 64 G HN 1.683 nan 8.290 nan 0.000 0.478 65 S N -1.725 114.024 115.700 0.082 0.000 2.790 65 S HA 0.985 5.455 4.470 0.000 0.000 0.292 65 S C -0.036 174.640 174.600 0.126 0.000 1.197 65 S CA -0.069 58.172 58.200 0.068 0.000 0.851 65 S CB 1.546 64.743 63.200 -0.005 0.000 1.217 65 S HN 2.646 nan 8.310 nan 0.000 0.526 66 G N -0.593 108.201 108.800 -0.010 0.000 2.351 66 G HA2 0.463 4.423 3.960 0.000 0.000 0.353 66 G HA3 0.463 4.423 3.960 0.000 0.000 0.353 66 G C -1.304 173.402 174.900 -0.324 0.000 1.358 66 G CA -0.198 44.742 45.100 -0.267 0.000 0.995 66 G HN 1.544 nan 8.290 nan 0.000 0.611 67 S N -1.055 114.296 115.700 -0.582 0.000 2.543 67 S HA 0.843 5.313 4.470 0.000 0.000 0.274 67 S C 0.877 175.261 174.600 -0.360 0.000 1.149 67 S CA 0.741 58.757 58.200 -0.307 0.000 0.866 67 S CB 1.198 64.301 63.200 -0.162 0.000 1.111 67 S HN 2.829 nan 8.310 nan 0.000 0.457 68 G N 2.351 111.096 108.800 -0.091 0.000 2.677 68 G HA2 -0.402 3.558 3.960 0.000 0.000 0.321 68 G HA3 -0.402 3.558 3.960 0.000 0.000 0.321 68 G C 1.059 175.998 174.900 0.065 0.000 1.181 68 G CA 1.816 46.909 45.100 -0.011 0.000 0.965 68 G HN 1.719 nan 8.290 nan 0.000 0.548 69 T N -1.873 112.672 114.554 -0.014 0.000 3.022 69 T HA 0.376 4.726 4.350 0.000 0.000 0.250 69 T C 0.269 174.978 174.700 0.015 0.000 1.060 69 T CA 1.235 63.380 62.100 0.075 0.000 1.013 69 T CB 0.365 69.259 68.868 0.044 0.000 0.982 69 T HN 0.552 nan 8.240 nan 0.000 0.508 70 D N 0.776 121.008 120.400 -0.280 0.000 2.593 70 D HA 0.415 5.055 4.640 0.000 0.000 0.251 70 D C -1.505 174.495 176.300 -0.501 0.000 1.140 70 D CA -0.359 53.515 54.000 -0.210 0.000 0.855 70 D CB 1.694 42.423 40.800 -0.118 0.000 1.267 70 D HN 0.261 nan 8.370 nan 0.000 0.532 71 Y N 0.026 120.389 120.300 0.105 0.000 2.576 71 Y HA 0.449 5.000 4.550 0.000 0.000 0.346 71 Y C 0.191 176.246 175.900 0.259 0.000 1.018 71 Y CA -0.671 57.531 58.100 0.169 0.000 1.050 71 Y CB 2.355 40.935 38.460 0.200 0.000 1.280 71 Y HN 0.133 nan 8.280 nan 0.000 0.474 72 S N 1.751 117.672 115.700 0.369 0.000 2.549 72 S HA 0.628 5.098 4.470 0.000 0.000 0.280 72 S C -1.900 172.702 174.600 0.004 0.000 1.109 72 S CA -0.654 57.672 58.200 0.209 0.000 0.905 72 S CB 2.027 65.257 63.200 0.050 0.000 1.081 72 S HN 0.508 nan 8.310 nan 0.000 0.477 73 L N 2.609 123.575 121.223 -0.429 0.000 2.329 73 L HA 0.856 5.196 4.340 0.000 0.000 0.279 73 L C -0.263 176.351 176.870 -0.425 0.000 1.014 73 L CA 0.224 54.614 54.840 -0.751 0.000 0.814 73 L CB 1.690 42.803 42.059 -1.577 0.000 1.257 73 L HN 0.776 nan 8.230 nan 0.000 0.424 74 T N 4.341 118.716 114.554 -0.297 0.000 2.912 74 T HA 0.669 5.019 4.350 0.000 0.000 0.299 74 T C -0.703 173.823 174.700 -0.291 0.000 1.052 74 T CA -0.524 61.423 62.100 -0.256 0.000 0.996 74 T CB 0.857 69.621 68.868 -0.173 0.000 1.070 74 T HN 0.514 nan 8.240 nan 0.000 0.465 75 I N 4.207 124.570 120.570 -0.345 0.000 2.362 75 I HA 0.255 4.426 4.170 0.000 0.000 0.289 75 I C 1.420 177.341 176.117 -0.326 0.000 0.994 75 I CA -0.798 60.206 61.300 -0.493 0.000 1.158 75 I CB 2.142 39.802 38.000 -0.566 0.000 1.315 75 I HN 0.914 nan 8.210 nan 0.000 0.451 76 S N 3.581 119.111 115.700 -0.283 0.000 2.496 76 S HA -0.007 4.463 4.470 0.000 0.000 0.224 76 S C 0.567 175.074 174.600 -0.156 0.000 0.996 76 S CA 0.149 58.238 58.200 -0.185 0.000 0.927 76 S CB -0.334 62.776 63.200 -0.149 0.000 0.774 76 S HN 0.777 nan 8.310 nan 0.000 0.524 77 N N -0.067 118.526 118.700 -0.179 0.000 2.599 77 N HA 0.333 5.073 4.740 0.000 0.000 0.283 77 N C -1.415 174.007 175.510 -0.146 0.000 1.160 77 N CA -0.570 52.401 53.050 -0.132 0.000 0.869 77 N CB 1.036 39.462 38.487 -0.102 0.000 1.448 77 N HN 0.137 nan 8.380 nan 0.000 0.535 78 L N 2.211 123.360 121.223 -0.123 0.000 2.455 78 L HA 0.393 4.733 4.340 0.000 0.000 0.272 78 L C -0.011 176.821 176.870 -0.063 0.000 1.174 78 L CA 0.696 55.471 54.840 -0.108 0.000 0.869 78 L CB 0.295 42.308 42.059 -0.076 0.000 1.130 78 L HN 0.559 nan 8.230 nan 0.000 0.474 79 E N 2.673 122.850 120.200 -0.039 0.000 2.281 79 E HA 0.134 4.484 4.350 0.000 0.000 0.257 79 E C -0.171 176.443 176.600 0.024 0.000 0.971 79 E CA -0.504 55.893 56.400 -0.005 0.000 0.839 79 E CB 1.528 31.234 29.700 0.009 0.000 1.238 79 E HN 0.641 nan 8.360 nan 0.000 0.412 80 Q N 0.655 120.469 119.800 0.024 0.000 2.187 80 Q HA -0.135 4.205 4.340 0.000 0.000 0.199 80 Q C 1.150 177.181 176.000 0.053 0.000 0.957 80 Q CA 1.704 57.524 55.803 0.028 0.000 0.857 80 Q CB 0.107 28.853 28.738 0.012 0.000 0.929 80 Q HN 0.512 nan 8.270 nan 0.000 0.453 81 E N -0.538 119.701 120.200 0.065 0.000 2.515 81 E HA -0.119 4.231 4.350 0.000 0.000 0.201 81 E C 0.196 176.883 176.600 0.144 0.000 1.071 81 E CA 0.968 57.420 56.400 0.088 0.000 0.880 81 E CB 0.168 29.918 29.700 0.083 0.000 0.828 81 E HN 0.307 nan 8.360 nan 0.000 0.540 82 D N 0.645 121.147 120.400 0.171 0.000 2.398 82 D HA 0.115 4.755 4.640 0.000 0.000 0.210 82 D C 0.283 176.753 176.300 0.284 0.000 1.094 82 D CA -0.212 53.965 54.000 0.295 0.000 0.839 82 D CB 0.241 41.191 40.800 0.250 0.000 0.963 82 D HN 0.387 nan 8.370 nan 0.000 0.506 83 I N -0.407 120.265 120.570 0.171 0.000 2.352 83 I HA 0.586 4.756 4.170 0.000 0.000 0.290 83 I C -0.288 175.897 176.117 0.114 0.000 1.036 83 I CA -0.304 61.092 61.300 0.160 0.000 1.336 83 I CB 1.030 39.090 38.000 0.101 0.000 1.407 83 I HN -0.111 nan 8.210 nan 0.000 0.497 84 A N 3.940 126.827 122.820 0.112 0.000 2.540 84 A HA 0.766 5.087 4.320 0.000 0.000 0.291 84 A C -0.636 176.860 177.584 -0.148 0.000 1.083 84 A CA -0.760 51.226 52.037 -0.085 0.000 0.650 84 A CB 0.802 19.629 19.000 -0.288 0.000 1.292 84 A HN 0.663 nan 8.150 nan 0.000 0.435 85 T N 0.991 115.374 114.554 -0.284 0.000 2.795 85 T HA 0.631 4.981 4.350 0.000 0.000 0.282 85 T C -1.281 173.089 174.700 -0.550 0.000 0.980 85 T CA 0.250 62.171 62.100 -0.299 0.000 1.012 85 T CB 0.353 69.084 68.868 -0.228 0.000 0.936 85 T HN 0.355 nan 8.240 nan 0.000 0.457 86 Y N 1.446 121.660 120.300 -0.143 0.000 2.377 86 Y HA 0.646 5.196 4.550 0.000 0.000 0.339 86 Y C -0.540 175.358 175.900 -0.004 0.000 1.011 86 Y CA -1.327 56.819 58.100 0.077 0.000 1.093 86 Y CB 1.336 39.901 38.460 0.175 0.000 1.201 86 Y HN 0.553 nan 8.280 nan 0.000 0.455 87 F N 1.981 122.250 119.950 0.533 0.000 2.547 87 F HA 0.523 5.050 4.527 0.000 0.000 0.316 87 F C -0.205 175.776 175.800 0.301 0.000 1.121 87 F CA -1.259 56.984 58.000 0.406 0.000 0.911 87 F CB 1.197 40.406 39.000 0.348 0.000 1.179 87 F HN 0.572 nan 8.300 nan 0.000 0.443 88 c N 1.951 120.574 118.600 0.039 0.000 2.398 88 c HA 0.796 5.366 4.570 0.000 0.000 0.364 88 c C -0.478 173.563 174.090 -0.082 0.000 1.219 88 c CA -0.581 55.450 56.329 -0.496 0.000 2.312 88 c CB 1.403 43.225 42.510 -1.147 0.000 2.428 88 c HN 0.865 nan 8.230 nan 0.000 0.564 89 Q N 1.585 121.263 119.800 -0.203 0.000 2.305 89 Q HA 0.419 4.759 4.340 0.000 0.000 0.271 89 Q C -1.442 174.382 176.000 -0.293 0.000 1.046 89 Q CA -0.043 55.557 55.803 -0.338 0.000 0.798 89 Q CB 2.192 30.675 28.738 -0.425 0.000 1.286 89 Q HN 0.970 nan 8.270 nan 0.000 0.435 90 Q N 1.034 120.674 119.800 -0.267 0.000 2.257 90 Q HA 0.623 4.963 4.340 0.000 0.000 0.255 90 Q C 0.148 176.068 176.000 -0.133 0.000 0.920 90 Q CA -0.363 55.335 55.803 -0.175 0.000 0.927 90 Q CB 1.440 30.106 28.738 -0.119 0.000 1.229 90 Q HN 0.665 nan 8.270 nan 0.000 0.433 91 G N 1.965 110.738 108.800 -0.045 0.000 4.098 91 G HA2 0.040 4.000 3.960 0.000 0.000 0.300 91 G HA3 0.040 4.000 3.960 0.000 0.000 0.300 91 G C 0.161 175.052 174.900 -0.015 0.000 1.187 91 G CA -0.324 44.741 45.100 -0.058 0.000 0.964 91 G HN 0.719 nan 8.290 nan 0.000 0.559 92 N N 0.044 118.786 118.700 0.070 0.000 2.388 92 N HA 0.367 5.107 4.740 0.000 0.000 0.176 92 N C 0.752 176.287 175.510 0.040 0.000 1.062 92 N CA 0.787 53.928 53.050 0.152 0.000 0.895 92 N CB 0.429 39.047 38.487 0.220 0.000 1.018 92 N HN 0.319 nan 8.380 nan 0.000 0.456 93 A N -0.455 122.364 122.820 -0.001 0.000 2.594 93 A HA 0.557 4.877 4.320 0.000 0.000 0.291 93 A C -1.406 176.159 177.584 -0.033 0.000 1.105 93 A CA -0.703 51.327 52.037 -0.012 0.000 0.694 93 A CB 0.686 19.689 19.000 0.004 0.000 1.291 93 A HN 0.121 nan 8.150 nan 0.000 0.410 94 L N 2.094 123.298 121.223 -0.031 0.000 2.395 94 L HA 0.411 4.751 4.340 0.000 0.000 0.269 94 L C -1.559 175.298 176.870 -0.022 0.000 1.133 94 L CA -1.590 53.230 54.840 -0.033 0.000 0.812 94 L CB 0.710 42.751 42.059 -0.030 0.000 1.125 94 L HN 0.587 nan 8.230 nan 0.000 0.452 95 P HA 0.100 nan 4.420 nan 0.000 0.271 95 P C -1.043 176.230 177.300 -0.046 0.000 1.218 95 P CA -0.482 62.603 63.100 -0.025 0.000 0.780 95 P CB 0.465 32.159 31.700 -0.010 0.000 0.901 96 R N 1.543 122.002 120.500 -0.068 0.000 2.449 96 R HA 0.227 4.567 4.340 0.000 0.000 0.296 96 R C 0.595 176.809 176.300 -0.142 0.000 1.047 96 R CA 0.242 56.258 56.100 -0.141 0.000 1.018 96 R CB -0.460 29.722 30.300 -0.196 0.000 0.962 96 R HN 0.566 nan 8.270 nan 0.000 0.428 97 T N -0.262 114.193 114.554 -0.166 0.000 2.940 97 T HA 0.698 5.048 4.350 0.000 0.000 0.288 97 T C -0.197 174.388 174.700 -0.192 0.000 1.033 97 T CA -0.658 61.392 62.100 -0.083 0.000 1.033 97 T CB 1.194 70.050 68.868 -0.020 0.000 1.079 97 T HN 0.311 nan 8.240 nan 0.000 0.496 98 F N -0.301 119.639 119.950 -0.016 0.000 2.561 98 F HA 0.660 5.187 4.527 0.000 0.000 0.321 98 F C 1.062 176.900 175.800 0.064 0.000 1.065 98 F CA -0.718 57.287 58.000 0.008 0.000 0.934 98 F CB 1.925 40.894 39.000 -0.052 0.000 1.215 98 F HN 0.977 nan 8.300 nan 0.000 0.471 99 G N 0.132 109.113 108.800 0.302 0.000 2.606 99 G HA2 0.374 4.334 3.960 0.000 0.000 0.252 99 G HA3 0.374 4.334 3.960 0.000 0.000 0.252 99 G C 0.936 176.040 174.900 0.341 0.000 1.206 99 G CA -0.190 45.054 45.100 0.240 0.000 0.861 99 G HN 0.951 nan 8.290 nan 0.000 0.561 100 G N -1.171 107.766 108.800 0.228 0.000 2.679 100 G HA2 0.467 4.427 3.960 0.000 0.000 0.212 100 G HA3 0.467 4.427 3.960 0.000 0.000 0.212 100 G C 0.956 175.963 174.900 0.179 0.000 1.137 100 G CA 0.927 46.155 45.100 0.214 0.000 0.787 100 G HN 1.964 nan 8.290 nan 0.000 0.534 101 G N -1.781 107.055 108.800 0.060 0.000 2.784 101 G HA2 0.184 4.144 3.960 0.000 0.000 0.686 101 G HA3 0.184 4.144 3.960 0.000 0.000 0.686 101 G C -0.618 174.210 174.900 -0.120 0.000 1.156 101 G CA -0.417 44.486 45.100 -0.328 0.000 0.757 101 G HN 0.574 nan 8.290 nan 0.000 0.642 102 T N 3.176 117.682 114.554 -0.081 0.000 2.809 102 T HA 0.574 4.924 4.350 0.000 0.000 0.284 102 T C 0.048 174.783 174.700 0.058 0.000 0.992 102 T CA -0.710 61.417 62.100 0.044 0.000 0.957 102 T CB 1.790 70.739 68.868 0.135 0.000 0.942 102 T HN 0.697 nan 8.240 nan 0.000 0.439 103 K N 3.704 124.127 120.400 0.039 0.000 2.156 103 K HA 0.460 4.780 4.320 0.000 0.000 0.271 103 K C -1.090 175.574 176.600 0.106 0.000 0.995 103 K CA -0.750 55.573 56.287 0.061 0.000 0.890 103 K CB 1.001 33.514 32.500 0.022 0.000 1.073 103 K HN 0.377 nan 8.250 nan 0.000 0.454 104 L N 3.438 124.750 121.223 0.149 0.000 2.325 104 L HA 0.376 4.716 4.340 0.000 0.000 0.279 104 L C -0.185 176.763 176.870 0.131 0.000 1.054 104 L CA 0.068 54.994 54.840 0.144 0.000 0.804 104 L CB 1.403 43.581 42.059 0.198 0.000 1.200 104 L HN 0.771 nan 8.230 nan 0.000 0.436 105 E N 2.011 122.289 120.200 0.130 0.000 2.408 105 E HA 0.563 4.913 4.350 0.000 0.000 0.275 105 E C -1.238 175.443 176.600 0.135 0.000 0.935 105 E CA -0.779 55.715 56.400 0.158 0.000 0.775 105 E CB 1.506 31.357 29.700 0.251 0.000 1.277 105 E HN 0.311 nan 8.360 nan 0.000 0.455 106 I N 1.887 122.521 120.570 0.105 0.000 2.396 106 I HA 0.174 4.344 4.170 0.000 0.000 0.289 106 I C 0.104 176.237 176.117 0.026 0.000 1.056 106 I CA -0.678 60.646 61.300 0.040 0.000 1.365 106 I CB 0.531 38.526 38.000 -0.009 0.000 1.407 106 I HN 0.415 nan 8.210 nan 0.000 0.509 107 K N 6.274 126.683 120.400 0.014 0.000 2.326 107 K HA 0.364 4.684 4.320 0.000 0.000 0.275 107 K C -0.510 175.950 176.600 -0.233 0.000 1.018 107 K CA -0.011 56.267 56.287 -0.015 0.000 0.962 107 K CB 0.614 33.144 32.500 0.051 0.000 0.953 107 K HN 0.415 nan 8.250 nan 0.000 0.475 108 R N 1.834 121.995 120.500 -0.565 0.000 2.817 108 R HA 0.679 5.019 4.340 0.000 0.000 0.268 108 R C -1.410 174.676 176.300 -0.356 0.000 1.027 108 R CA -0.507 55.263 56.100 -0.551 0.000 0.928 108 R CB 1.250 31.059 30.300 -0.818 0.000 1.228 108 R HN 0.716 nan 8.270 nan 0.000 0.469 109 A N 1.347 124.066 122.820 -0.167 0.000 2.498 109 A HA 0.238 4.558 4.320 0.000 0.000 0.239 109 A C -0.755 176.889 177.584 0.099 0.000 1.068 109 A CA 0.028 52.059 52.037 -0.009 0.000 0.766 109 A CB -0.248 18.755 19.000 0.005 0.000 1.003 109 A HN 0.651 nan 8.150 nan 0.000 0.497 110 D N 0.641 121.172 120.400 0.218 0.000 2.399 110 D HA 0.418 5.058 4.640 0.000 0.000 0.241 110 D C 0.923 177.381 176.300 0.263 0.000 1.133 110 D CA 1.040 55.243 54.000 0.339 0.000 0.890 110 D CB 1.231 42.183 40.800 0.253 0.000 1.201 110 D HN 0.548 nan 8.370 nan 0.000 0.432 111 A N 1.575 124.597 122.820 0.337 0.000 1.995 111 A HA 0.652 4.972 4.320 0.000 0.000 0.200 111 A C 0.238 177.953 177.584 0.218 0.000 1.566 111 A CA 0.872 53.056 52.037 0.244 0.000 0.895 111 A CB -0.128 19.011 19.000 0.232 0.000 1.046 111 A HN 1.235 nan 8.150 nan 0.000 0.523 112 A N -0.613 122.347 122.820 0.233 0.000 2.435 112 A HA 0.220 4.540 4.320 0.000 0.000 0.686 112 A C -2.920 174.709 177.584 0.075 0.000 0.138 112 A CA -0.159 51.951 52.037 0.122 0.000 0.024 112 A CB -2.034 17.034 19.000 0.113 0.000 3.974 112 A HN 0.453 nan 8.150 nan 0.000 0.548 113 P HA 0.406 nan 4.420 nan 0.000 0.272 113 P C -0.089 177.238 177.300 0.046 0.000 1.223 113 P CA 0.257 63.386 63.100 0.048 0.000 0.784 113 P CB 0.616 32.231 31.700 -0.142 0.000 0.923 114 T N 1.613 116.218 114.554 0.086 0.000 2.743 114 T HA 0.319 4.669 4.350 0.000 0.000 0.292 114 T C 0.153 174.902 174.700 0.082 0.000 0.972 114 T CA -0.363 61.779 62.100 0.070 0.000 0.967 114 T CB 0.473 69.388 68.868 0.079 0.000 0.926 114 T HN 0.094 nan 8.240 nan 0.000 0.459 115 V N 3.541 123.485 119.914 0.050 0.000 2.532 115 V HA 0.641 4.761 4.120 0.000 0.000 0.295 115 V C 0.046 176.182 176.094 0.070 0.000 1.041 115 V CA -0.538 61.792 62.300 0.049 0.000 0.926 115 V CB 1.894 33.702 31.823 -0.025 0.000 0.992 115 V HN 0.988 nan 8.190 nan 0.000 0.457 116 S N 4.343 120.118 115.700 0.126 0.000 2.569 116 S HA 0.848 5.318 4.470 0.000 0.000 0.280 116 S C -0.929 173.676 174.600 0.009 0.000 1.111 116 S CA -0.578 57.656 58.200 0.058 0.000 0.887 116 S CB 1.925 65.234 63.200 0.181 0.000 1.095 116 S HN 0.497 nan 8.310 nan 0.000 0.476 117 I N 0.333 120.810 120.570 -0.155 0.000 2.689 117 I HA 0.670 4.841 4.170 0.000 0.000 0.299 117 I C -1.399 174.523 176.117 -0.326 0.000 1.059 117 I CA -0.637 60.666 61.300 0.006 0.000 1.055 117 I CB 1.004 39.141 38.000 0.228 0.000 1.243 117 I HN 0.454 nan 8.210 nan 0.000 0.425 118 F N 3.947 123.918 119.950 0.034 0.000 2.539 118 F HA 0.578 5.105 4.527 0.000 0.000 0.328 118 F C -2.343 173.315 175.800 -0.237 0.000 1.148 118 F CA -2.040 55.898 58.000 -0.104 0.000 0.940 118 F CB 1.722 40.666 39.000 -0.093 0.000 1.194 118 F HN 0.221 nan 8.300 nan 0.000 0.438 119 P HA 0.057 nan 4.420 nan 0.000 0.269 119 P C -2.503 174.617 177.300 -0.299 0.000 1.211 119 P CA -0.735 61.948 63.100 -0.695 0.000 0.781 119 P CB -0.069 31.087 31.700 -0.906 0.000 0.877 120 P HA -0.012 nan 4.420 nan 0.000 0.265 120 P C -0.197 176.989 177.300 -0.190 0.000 1.187 120 P CA 0.283 63.198 63.100 -0.309 0.000 0.766 120 P CB 0.083 31.465 31.700 -0.529 0.000 0.820 121 S N 1.104 116.726 115.700 -0.130 0.000 2.580 121 S HA 0.118 4.588 4.470 0.000 0.000 0.274 121 S C 1.319 175.874 174.600 -0.075 0.000 1.329 121 S CA -0.350 57.802 58.200 -0.080 0.000 1.036 121 S CB 0.658 63.822 63.200 -0.059 0.000 0.919 121 S HN 0.320 nan 8.310 nan 0.000 0.515 122 S N 1.506 117.179 115.700 -0.045 0.000 2.387 122 S HA -0.168 4.302 4.470 0.000 0.000 0.230 122 S C 1.763 176.344 174.600 -0.031 0.000 1.035 122 S CA 1.682 59.865 58.200 -0.029 0.000 1.014 122 S CB -0.512 62.681 63.200 -0.012 0.000 0.836 122 S HN 0.853 nan 8.310 nan 0.000 0.466 123 E N 0.540 120.720 120.200 -0.034 0.000 2.077 123 E HA -0.228 4.122 4.350 0.000 0.000 0.193 123 E C 2.303 178.879 176.600 -0.040 0.000 0.989 123 E CA 1.028 57.410 56.400 -0.031 0.000 0.800 123 E CB -0.140 29.543 29.700 -0.030 0.000 0.746 123 E HN 0.567 nan 8.360 nan 0.000 0.452 124 Q N 0.693 120.457 119.800 -0.059 0.000 2.046 124 Q HA -0.136 4.204 4.340 0.000 0.000 0.200 124 Q C 2.267 178.227 176.000 -0.067 0.000 0.975 124 Q CA 0.841 56.601 55.803 -0.071 0.000 0.836 124 Q CB 0.018 28.695 28.738 -0.101 0.000 0.896 124 Q HN 0.274 nan 8.270 nan 0.000 0.428 125 L N 0.264 121.444 121.223 -0.071 0.000 2.187 125 L HA -0.169 4.171 4.340 0.000 0.000 0.213 125 L C 2.224 179.084 176.870 -0.018 0.000 1.100 125 L CA 1.276 56.088 54.840 -0.047 0.000 0.765 125 L CB -0.351 41.689 42.059 -0.032 0.000 0.904 125 L HN 0.288 nan 8.230 nan 0.000 0.437 126 T N -1.594 112.950 114.554 -0.017 0.000 2.915 126 T HA -0.094 4.256 4.350 0.000 0.000 0.269 126 T C 1.768 176.462 174.700 -0.010 0.000 1.071 126 T CA 1.265 63.360 62.100 -0.008 0.000 1.132 126 T CB -0.027 68.836 68.868 -0.009 0.000 0.878 126 T HN 0.272 nan 8.240 nan 0.000 0.479 127 S N 0.258 115.947 115.700 -0.019 0.000 2.631 127 S HA 0.384 4.854 4.470 0.000 0.000 0.217 127 S C 1.742 176.331 174.600 -0.018 0.000 0.958 127 S CA 0.285 58.474 58.200 -0.018 0.000 0.920 127 S CB -0.028 63.157 63.200 -0.025 0.000 0.776 127 S HN 0.709 nan 8.310 nan 0.000 0.517 128 G N 1.001 109.792 108.800 -0.014 0.000 2.148 128 G HA2 -0.161 3.800 3.960 0.000 0.000 0.254 128 G HA3 -0.161 3.800 3.960 0.000 0.000 0.254 128 G C 0.214 175.104 174.900 -0.017 0.000 0.981 128 G CA -0.165 44.931 45.100 -0.006 0.000 0.670 128 G HN 0.856 nan 8.290 nan 0.000 0.528 129 G N -1.233 107.542 108.800 -0.042 0.000 2.489 129 G HA2 0.903 4.863 3.960 0.000 0.000 0.327 129 G HA3 0.903 4.863 3.960 0.000 0.000 0.327 129 G C -0.406 174.420 174.900 -0.124 0.000 1.189 129 G CA -0.171 44.889 45.100 -0.068 0.000 0.962 129 G HN 1.695 nan 8.290 nan 0.000 0.486 130 A N 0.544 123.258 122.820 -0.177 0.000 2.611 130 A HA 0.670 4.990 4.320 0.000 0.000 0.282 130 A C -0.300 177.098 177.584 -0.311 0.000 1.114 130 A CA -0.443 51.387 52.037 -0.344 0.000 0.800 130 A CB 0.973 19.636 19.000 -0.561 0.000 1.325 130 A HN 0.705 nan 8.150 nan 0.000 0.411 131 S N 0.924 116.461 115.700 -0.272 0.000 2.480 131 S HA 0.582 5.052 4.470 0.000 0.000 0.286 131 S C 0.094 174.535 174.600 -0.266 0.000 1.180 131 S CA -0.482 57.570 58.200 -0.247 0.000 1.075 131 S CB 1.403 64.492 63.200 -0.184 0.000 0.996 131 S HN 0.641 nan 8.310 nan 0.000 0.487 132 V N 3.802 123.546 119.914 -0.284 0.000 2.427 132 V HA 0.549 4.670 4.120 0.000 0.000 0.286 132 V C -0.126 175.922 176.094 -0.076 0.000 1.034 132 V CA -0.595 61.618 62.300 -0.145 0.000 0.893 132 V CB 1.445 33.211 31.823 -0.095 0.000 0.982 132 V HN 0.645 nan 8.190 nan 0.000 0.452 133 V N 3.255 123.226 119.914 0.096 0.000 2.769 133 V HA 0.552 4.672 4.120 0.000 0.000 0.312 133 V C -0.585 175.595 176.094 0.143 0.000 1.061 133 V CA -0.512 61.797 62.300 0.015 0.000 0.931 133 V CB 2.117 33.769 31.823 -0.284 0.000 1.010 133 V HN 1.022 nan 8.190 nan 0.000 0.433 134 c N 5.220 123.842 118.600 0.037 0.000 2.432 134 c HA 0.727 5.297 4.570 0.000 0.000 0.334 134 c C -1.075 172.971 174.090 -0.073 0.000 1.155 134 c CA -0.668 55.689 56.329 0.046 0.000 1.335 134 c CB -0.169 42.381 42.510 0.068 0.000 1.964 134 c HN 0.656 nan 8.230 nan 0.000 0.444 135 F N 5.410 125.480 119.950 0.200 0.000 2.421 135 F HA 0.715 5.242 4.527 0.000 0.000 0.337 135 F C 0.053 175.903 175.800 0.082 0.000 1.105 135 F CA -0.870 57.206 58.000 0.128 0.000 1.049 135 F CB 1.331 40.425 39.000 0.157 0.000 1.139 135 F HN 0.303 nan 8.300 nan 0.000 0.479 136 L N 4.504 125.875 121.223 0.247 0.000 2.345 136 L HA 0.429 4.769 4.340 0.000 0.000 0.274 136 L C -0.679 176.378 176.870 0.312 0.000 0.999 136 L CA -0.289 54.645 54.840 0.157 0.000 0.849 136 L CB 0.852 42.897 42.059 -0.025 0.000 1.220 136 L HN 0.470 nan 8.230 nan 0.000 0.422 137 N N 2.291 121.150 118.700 0.264 0.000 2.321 137 N HA 0.358 5.098 4.740 0.000 0.000 0.299 137 N C -0.546 175.097 175.510 0.221 0.000 1.048 137 N CA -0.786 52.397 53.050 0.222 0.000 0.836 137 N CB 1.650 40.209 38.487 0.120 0.000 1.269 137 N HN 0.429 nan 8.380 nan 0.000 0.486 138 N N 0.197 118.970 118.700 0.122 0.000 2.681 138 N HA -0.207 4.533 4.740 0.000 0.000 0.259 138 N C -1.423 174.183 175.510 0.161 0.000 1.066 138 N CA 0.662 53.753 53.050 0.068 0.000 0.717 138 N CB -1.491 37.030 38.487 0.058 0.000 0.885 138 N HN 0.469 nan 8.380 nan 0.000 0.547 139 F N -1.691 118.323 119.950 0.108 0.000 2.561 139 F HA 0.831 5.359 4.527 0.000 0.000 0.321 139 F C -0.416 175.547 175.800 0.273 0.000 1.065 139 F CA -1.399 56.650 58.000 0.082 0.000 0.934 139 F CB 1.377 40.276 39.000 -0.169 0.000 1.215 139 F HN 0.030 nan 8.300 nan 0.000 0.471 140 Y N 2.869 123.406 120.300 0.394 0.000 2.479 140 Y HA 0.542 5.092 4.550 0.000 0.000 0.338 140 Y C -2.900 173.303 175.900 0.506 0.000 1.055 140 Y CA -2.491 55.849 58.100 0.399 0.000 1.023 140 Y CB 2.562 41.166 38.460 0.240 0.000 1.287 140 Y HN 0.537 nan 8.280 nan 0.000 0.447 141 P HA 0.074 nan 4.420 nan 0.000 0.274 141 P C -0.079 177.211 177.300 -0.016 0.000 1.256 141 P CA -0.120 62.619 63.100 -0.601 0.000 0.795 141 P CB 1.275 32.730 31.700 -0.408 0.000 1.038 142 K N 0.264 120.477 120.400 -0.311 0.000 2.280 142 K HA -0.118 4.202 4.320 0.000 0.000 0.202 142 K C 0.743 177.429 176.600 0.144 0.000 1.047 142 K CA 0.713 56.817 56.287 -0.304 0.000 0.942 142 K CB -0.275 31.640 32.500 -0.974 0.000 0.739 142 K HN 0.553 nan 8.250 nan 0.000 0.457 143 D N 1.382 121.824 120.400 0.071 0.000 2.382 143 D HA -0.022 4.619 4.640 0.000 0.000 0.259 143 D C -0.570 175.881 176.300 0.252 0.000 1.224 143 D CA 0.337 54.394 54.000 0.094 0.000 0.894 143 D CB 0.410 41.197 40.800 -0.021 0.000 1.127 143 D HN 0.207 nan 8.370 nan 0.000 0.487 144 I N 2.497 123.226 120.570 0.265 0.000 2.918 144 I HA 0.295 4.466 4.170 0.000 0.000 0.301 144 I C -1.767 174.430 176.117 0.134 0.000 1.312 144 I CA -0.935 60.459 61.300 0.156 0.000 1.007 144 I CB 2.308 40.203 38.000 -0.176 0.000 1.281 144 I HN 0.457 nan 8.210 nan 0.000 0.440 145 N N 5.872 124.598 118.700 0.043 0.000 2.354 145 N HA 0.576 5.316 4.740 0.000 0.000 0.287 145 N C -2.118 173.374 175.510 -0.030 0.000 1.016 145 N CA -0.349 52.723 53.050 0.036 0.000 0.871 145 N CB 2.234 40.734 38.487 0.023 0.000 1.299 145 N HN 0.346 nan 8.380 nan 0.000 0.482 146 V N 3.971 123.869 119.914 -0.026 0.000 2.588 146 V HA 0.465 4.585 4.120 0.000 0.000 0.304 146 V C -0.467 175.576 176.094 -0.085 0.000 1.042 146 V CA -0.711 61.522 62.300 -0.111 0.000 0.877 146 V CB 1.729 33.476 31.823 -0.127 0.000 0.996 146 V HN 0.679 nan 8.190 nan 0.000 0.425 147 K N 2.858 123.160 120.400 -0.164 0.000 2.426 147 K HA 0.541 4.862 4.320 0.000 0.000 0.251 147 K C -1.870 174.581 176.600 -0.248 0.000 0.941 147 K CA -0.768 55.465 56.287 -0.092 0.000 0.808 147 K CB 2.423 34.899 32.500 -0.040 0.000 1.265 147 K HN 0.497 nan 8.250 nan 0.000 0.432 148 W N 1.367 122.659 121.300 -0.014 0.000 2.551 148 W HA 0.467 5.127 4.660 0.000 0.000 0.330 148 W C -0.234 176.263 176.519 -0.037 0.000 1.063 148 W CA -0.381 56.957 57.345 -0.012 0.000 1.222 148 W CB 1.966 31.433 29.460 0.010 0.000 1.349 148 W HN 0.405 nan 8.180 nan 0.000 0.536 149 K N 3.320 123.800 120.400 0.133 0.000 2.482 149 K HA 0.554 4.874 4.320 0.000 0.000 0.251 149 K C -1.326 175.248 176.600 -0.043 0.000 0.936 149 K CA -0.688 55.609 56.287 0.017 0.000 0.791 149 K CB 1.945 34.416 32.500 -0.049 0.000 1.213 149 K HN 0.337 nan 8.250 nan 0.000 0.428 150 I N 2.770 123.261 120.570 -0.131 0.000 2.410 150 I HA 0.156 4.327 4.170 0.000 0.000 0.286 150 I C -0.588 175.355 176.117 -0.290 0.000 1.009 150 I CA -0.498 60.600 61.300 -0.337 0.000 1.111 150 I CB 1.742 39.482 38.000 -0.434 0.000 1.262 150 I HN 0.644 nan 8.210 nan 0.000 0.443 151 D N 5.709 125.939 120.400 -0.282 0.000 2.692 151 D HA -0.202 4.438 4.640 0.000 0.000 0.233 151 D C 1.143 177.379 176.300 -0.108 0.000 1.172 151 D CA 1.849 55.754 54.000 -0.159 0.000 0.636 151 D CB -0.749 40.008 40.800 -0.072 0.000 1.028 151 D HN 1.137 nan 8.370 nan 0.000 0.419 152 G N -2.006 106.728 108.800 -0.110 0.000 2.176 152 G HA2 -0.284 3.676 3.960 0.000 0.000 0.253 152 G HA3 -0.284 3.676 3.960 0.000 0.000 0.253 152 G C 0.660 175.522 174.900 -0.063 0.000 0.979 152 G CA 1.193 46.247 45.100 -0.076 0.000 0.641 152 G HN 1.136 nan 8.290 nan 0.000 0.530 153 S N -0.721 114.936 115.700 -0.072 0.000 4.344 153 S HA 0.619 5.089 4.470 0.000 0.000 0.236 153 S C 0.138 174.718 174.600 -0.033 0.000 1.105 153 S CA 0.265 58.436 58.200 -0.048 0.000 1.634 153 S CB 0.508 63.682 63.200 -0.043 0.000 1.220 153 S HN 1.316 nan 8.310 nan 0.000 0.740 154 E N 1.526 121.713 120.200 -0.022 0.000 2.480 154 E HA 0.185 4.535 4.350 0.000 0.000 0.258 154 E C 1.003 177.634 176.600 0.052 0.000 0.984 154 E CA -0.598 55.809 56.400 0.011 0.000 0.930 154 E CB 0.591 30.296 29.700 0.007 0.000 0.936 154 E HN 0.459 nan 8.360 nan 0.000 0.466 155 R N 3.491 124.041 120.500 0.083 0.000 2.080 155 R HA -0.208 4.132 4.340 0.000 0.000 0.236 155 R C 1.601 177.978 176.300 0.128 0.000 1.137 155 R CA 2.233 58.430 56.100 0.161 0.000 0.943 155 R CB -0.412 29.967 30.300 0.133 0.000 0.846 155 R HN 0.852 nan 8.270 nan 0.000 0.431 156 Q N 0.288 120.132 119.800 0.073 0.000 2.049 156 Q HA -0.018 4.322 4.340 0.000 0.000 0.198 156 Q C 0.251 176.273 176.000 0.037 0.000 0.971 156 Q CA 0.546 56.387 55.803 0.062 0.000 0.833 156 Q CB -0.238 28.528 28.738 0.046 0.000 0.896 156 Q HN 0.283 nan 8.270 nan 0.000 0.434 157 N N 0.174 118.883 118.700 0.015 0.000 2.520 157 N HA 0.141 4.881 4.740 0.000 0.000 0.273 157 N C 0.651 176.143 175.510 -0.030 0.000 1.155 157 N CA 1.066 54.115 53.050 -0.001 0.000 0.967 157 N CB 1.193 39.681 38.487 0.000 0.000 1.092 157 N HN 0.444 nan 8.380 nan 0.000 0.457 158 G N 0.320 109.099 108.800 -0.035 0.000 2.136 158 G HA2 -0.240 3.720 3.960 0.000 0.000 0.242 158 G HA3 -0.240 3.720 3.960 0.000 0.000 0.242 158 G C -0.227 174.606 174.900 -0.112 0.000 0.989 158 G CA -0.021 45.038 45.100 -0.068 0.000 0.682 158 G HN 0.447 nan 8.290 nan 0.000 0.522 159 V N 1.610 121.475 119.914 -0.082 0.000 2.383 159 V HA 0.594 4.714 4.120 0.000 0.000 0.275 159 V C 0.698 176.788 176.094 -0.008 0.000 1.036 159 V CA -0.492 61.756 62.300 -0.087 0.000 0.889 159 V CB 1.572 33.402 31.823 0.012 0.000 0.985 159 V HN 0.300 nan 8.190 nan 0.000 0.459 160 L N 5.379 126.595 121.223 -0.011 0.000 2.313 160 L HA 0.538 4.878 4.340 0.000 0.000 0.283 160 L C -0.175 176.728 176.870 0.054 0.000 1.013 160 L CA -0.326 54.532 54.840 0.029 0.000 0.816 160 L CB 1.501 43.566 42.059 0.011 0.000 1.236 160 L HN 0.649 nan 8.230 nan 0.000 0.419 161 N N 1.435 120.188 118.700 0.088 0.000 2.399 161 N HA 0.508 5.248 4.740 0.000 0.000 0.295 161 N C -1.016 174.550 175.510 0.094 0.000 1.048 161 N CA -0.343 52.736 53.050 0.049 0.000 0.886 161 N CB 2.115 40.648 38.487 0.076 0.000 1.185 161 N HN 0.392 nan 8.380 nan 0.000 0.487 162 S N 1.281 116.991 115.700 0.016 0.000 2.547 162 S HA 0.468 4.939 4.470 0.000 0.000 0.281 162 S C -1.772 172.891 174.600 0.104 0.000 1.118 162 S CA -0.649 57.640 58.200 0.148 0.000 0.947 162 S CB 0.824 64.094 63.200 0.117 0.000 1.053 162 S HN 0.477 nan 8.310 nan 0.000 0.482 163 W N 3.077 124.451 121.300 0.123 0.000 2.666 163 W HA 0.370 5.030 4.660 0.000 0.000 0.334 163 W C 0.372 176.965 176.519 0.123 0.000 1.051 163 W CA -0.645 56.783 57.345 0.139 0.000 1.224 163 W CB 1.962 31.497 29.460 0.125 0.000 1.405 163 W HN 0.783 nan 8.180 nan 0.000 0.513 164 T N -0.953 113.814 114.554 0.355 0.000 2.874 164 T HA 0.149 4.499 4.350 0.000 0.000 0.281 164 T C 0.063 174.949 174.700 0.310 0.000 0.994 164 T CA -0.599 61.645 62.100 0.240 0.000 1.015 164 T CB 1.850 70.790 68.868 0.120 0.000 1.028 164 T HN 0.234 nan 8.240 nan 0.000 0.523 165 D N 0.403 120.907 120.400 0.173 0.000 2.361 165 D HA 0.033 4.673 4.640 0.000 0.000 0.239 165 D C 0.212 176.478 176.300 -0.058 0.000 1.200 165 D CA -0.041 54.034 54.000 0.124 0.000 0.915 165 D CB 0.807 41.646 40.800 0.064 0.000 1.170 165 D HN 0.677 nan 8.370 nan 0.000 0.444 166 Q N 1.454 121.118 119.800 -0.226 0.000 2.337 166 Q HA 0.002 4.343 4.340 0.000 0.000 0.270 166 Q C -0.785 175.039 176.000 -0.292 0.000 1.002 166 Q CA -0.311 55.116 55.803 -0.628 0.000 0.888 166 Q CB 0.682 29.105 28.738 -0.526 0.000 1.222 166 Q HN 0.282 nan 8.270 nan 0.000 0.400 167 D N 1.318 121.543 120.400 -0.292 0.000 2.425 167 D HA -0.034 4.606 4.640 0.000 0.000 0.247 167 D C 0.839 177.069 176.300 -0.116 0.000 1.147 167 D CA 0.502 54.407 54.000 -0.158 0.000 0.879 167 D CB 0.946 41.664 40.800 -0.138 0.000 1.179 167 D HN 0.596 nan 8.370 nan 0.000 0.456 168 S N 2.783 118.438 115.700 -0.074 0.000 2.453 168 S HA -0.110 4.360 4.470 0.000 0.000 0.231 168 S C 1.379 175.950 174.600 -0.048 0.000 1.005 168 S CA 0.606 58.775 58.200 -0.052 0.000 0.949 168 S CB 0.058 63.239 63.200 -0.031 0.000 0.774 168 S HN 0.353 nan 8.310 nan 0.000 0.510 169 K N 2.127 122.498 120.400 -0.050 0.000 2.025 169 K HA 0.147 4.467 4.320 0.000 0.000 0.211 169 K C 0.764 177.335 176.600 -0.048 0.000 1.029 169 K CA 1.171 57.433 56.287 -0.041 0.000 0.948 169 K CB -0.424 32.055 32.500 -0.035 0.000 0.768 169 K HN 0.646 nan 8.250 nan 0.000 0.446 170 D N -0.992 119.376 120.400 -0.053 0.000 2.478 170 D HA 0.106 4.746 4.640 0.000 0.000 0.269 170 D C -0.407 175.844 176.300 -0.081 0.000 1.232 170 D CA -0.497 53.470 54.000 -0.055 0.000 1.059 170 D CB 0.758 41.535 40.800 -0.038 0.000 1.104 170 D HN -0.049 nan 8.370 nan 0.000 0.566 171 S N -1.331 114.310 115.700 -0.098 0.000 2.592 171 S HA 0.275 4.745 4.470 0.000 0.000 0.243 171 S C 0.167 174.693 174.600 -0.124 0.000 1.160 171 S CA -0.598 57.524 58.200 -0.131 0.000 1.145 171 S CB -0.525 62.585 63.200 -0.150 0.000 0.909 171 S HN 0.709 nan 8.310 nan 0.000 0.487 172 T N -0.904 113.573 114.554 -0.128 0.000 2.880 172 T HA 0.713 5.063 4.350 0.000 0.000 0.279 172 T C -0.518 173.942 174.700 -0.400 0.000 0.990 172 T CA -0.398 61.650 62.100 -0.087 0.000 0.938 172 T CB 0.614 69.472 68.868 -0.016 0.000 1.206 172 T HN 0.191 nan 8.240 nan 0.000 0.573 173 Y N -1.299 118.841 120.300 -0.267 0.000 2.633 173 Y HA 0.702 5.252 4.550 0.000 0.000 0.339 173 Y C 0.387 175.931 175.900 -0.594 0.000 1.045 173 Y CA -0.883 56.989 58.100 -0.379 0.000 1.098 173 Y CB 2.632 40.826 38.460 -0.444 0.000 1.296 173 Y HN 0.810 nan 8.280 nan 0.000 0.494 174 S N 1.496 117.107 115.700 -0.148 0.000 2.607 174 S HA 0.720 5.190 4.470 0.000 0.000 0.273 174 S C -1.596 173.051 174.600 0.078 0.000 1.148 174 S CA -0.882 57.313 58.200 -0.009 0.000 0.833 174 S CB 2.135 65.352 63.200 0.028 0.000 1.130 174 S HN 0.616 nan 8.310 nan 0.000 0.470 175 M N 2.204 121.880 119.600 0.126 0.000 2.413 175 M HA 0.550 5.030 4.480 0.000 0.000 0.287 175 M C -1.760 174.546 176.300 0.010 0.000 1.186 175 M CA -0.334 54.877 55.300 -0.148 0.000 0.927 175 M CB 1.933 34.263 32.600 -0.450 0.000 1.715 175 M HN 0.763 nan 8.290 nan 0.000 0.478 176 S N 1.940 117.635 115.700 -0.008 0.000 2.566 176 S HA 0.816 5.287 4.470 0.000 0.000 0.298 176 S C -0.882 173.703 174.600 -0.024 0.000 1.083 176 S CA -0.771 57.474 58.200 0.075 0.000 0.978 176 S CB 2.000 65.307 63.200 0.179 0.000 1.073 176 S HN 0.682 nan 8.310 nan 0.000 0.491 177 S N 0.524 116.247 115.700 0.039 0.000 2.538 177 S HA 0.771 5.241 4.470 0.000 0.000 0.288 177 S C -1.260 173.456 174.600 0.194 0.000 1.108 177 S CA -0.391 57.901 58.200 0.154 0.000 0.971 177 S CB 1.432 64.793 63.200 0.270 0.000 1.041 177 S HN 0.801 nan 8.310 nan 0.000 0.483 178 T N 4.566 119.152 114.554 0.054 0.000 2.928 178 T HA 0.415 4.765 4.350 0.000 0.000 0.296 178 T C -1.237 173.263 174.700 -0.334 0.000 1.000 178 T CA -0.458 61.567 62.100 -0.125 0.000 0.989 178 T CB 1.079 69.882 68.868 -0.110 0.000 1.005 178 T HN 0.595 nan 8.240 nan 0.000 0.442 179 L N 3.259 124.080 121.223 -0.670 0.000 2.272 179 L HA 0.627 4.967 4.340 0.000 0.000 0.289 179 L C -0.118 176.506 176.870 -0.411 0.000 1.032 179 L CA -0.291 54.108 54.840 -0.734 0.000 0.810 179 L CB 1.429 42.759 42.059 -1.216 0.000 1.205 179 L HN 0.617 nan 8.230 nan 0.000 0.422 180 T N 5.589 119.989 114.554 -0.256 0.000 2.797 180 T HA 0.691 5.041 4.350 0.000 0.000 0.279 180 T C -0.456 174.170 174.700 -0.123 0.000 0.991 180 T CA -0.340 61.653 62.100 -0.178 0.000 0.979 180 T CB 0.698 69.490 68.868 -0.128 0.000 0.943 180 T HN 0.482 nan 8.240 nan 0.000 0.444 181 L N 2.633 123.802 121.223 -0.090 0.000 2.277 181 L HA 0.669 5.009 4.340 0.000 0.000 0.254 181 L C 0.623 177.490 176.870 -0.006 0.000 1.044 181 L CA -1.439 53.392 54.840 -0.015 0.000 0.842 181 L CB 2.074 44.174 42.059 0.068 0.000 1.422 181 L HN 0.649 nan 8.230 nan 0.000 0.422 182 T N -3.379 111.196 114.554 0.035 0.000 2.849 182 T HA 0.166 4.516 4.350 0.000 0.000 0.284 182 T C 0.771 175.513 174.700 0.070 0.000 1.004 182 T CA -0.659 61.460 62.100 0.032 0.000 1.021 182 T CB 1.532 70.422 68.868 0.036 0.000 1.013 182 T HN 0.727 nan 8.240 nan 0.000 0.527 183 K N 0.520 120.956 120.400 0.059 0.000 2.103 183 K HA -0.255 4.065 4.320 0.000 0.000 0.207 183 K C 1.732 178.430 176.600 0.163 0.000 1.048 183 K CA 2.253 58.610 56.287 0.116 0.000 0.930 183 K CB -0.477 32.065 32.500 0.070 0.000 0.716 183 K HN 0.850 nan 8.250 nan 0.000 0.444 184 D N 0.258 120.721 120.400 0.104 0.000 2.117 184 D HA -0.223 4.417 4.640 0.000 0.000 0.197 184 D C 1.936 178.294 176.300 0.098 0.000 0.987 184 D CA 1.492 55.541 54.000 0.082 0.000 0.829 184 D CB -0.042 40.789 40.800 0.052 0.000 0.961 184 D HN 0.301 nan 8.370 nan 0.000 0.460 185 E N -0.996 119.284 120.200 0.134 0.000 2.106 185 E HA -0.209 4.141 4.350 0.000 0.000 0.192 185 E C 1.848 178.625 176.600 0.294 0.000 0.984 185 E CA 0.907 57.417 56.400 0.182 0.000 0.806 185 E CB -0.740 29.064 29.700 0.174 0.000 0.750 185 E HN 0.540 nan 8.360 nan 0.000 0.458 186 Y N 1.611 122.010 120.300 0.166 0.000 2.128 186 Y HA -0.146 4.404 4.550 0.000 0.000 0.284 186 Y C 1.433 177.459 175.900 0.210 0.000 1.154 186 Y CA 2.224 60.447 58.100 0.204 0.000 1.149 186 Y CB -0.147 38.351 38.460 0.063 0.000 0.976 186 Y HN 0.123 nan 8.280 nan 0.000 0.505 187 E N -0.230 119.993 120.200 0.038 0.000 2.512 187 E HA -0.047 4.303 4.350 0.000 0.000 0.195 187 E C 1.546 178.081 176.600 -0.110 0.000 1.083 187 E CA 0.008 56.359 56.400 -0.081 0.000 0.873 187 E CB -0.014 29.690 29.700 0.006 0.000 0.897 187 E HN 0.474 nan 8.360 nan 0.000 0.514 188 R N -0.143 120.260 120.500 -0.161 0.000 2.334 188 R HA 0.135 4.475 4.340 0.000 0.000 0.216 188 R C -0.117 175.815 176.300 -0.613 0.000 0.905 188 R CA 0.207 56.095 56.100 -0.353 0.000 1.064 188 R CB 0.355 30.423 30.300 -0.387 0.000 1.046 188 R HN 0.203 nan 8.270 nan 0.000 0.508 189 H N -1.717 117.312 119.070 -0.068 0.000 2.797 189 H HA 0.313 4.869 4.556 0.000 0.000 0.372 189 H C 0.162 175.401 175.328 -0.149 0.000 1.168 189 H CA -0.915 55.058 56.048 -0.125 0.000 1.163 189 H CB 1.537 31.196 29.762 -0.172 0.000 1.778 189 H HN -0.208 nan 8.280 nan 0.000 0.551 190 N N -0.211 118.443 118.700 -0.077 0.000 2.607 190 N HA 0.041 4.781 4.740 0.000 0.000 0.207 190 N C -0.310 175.106 175.510 -0.157 0.000 1.040 190 N CA 0.481 53.483 53.050 -0.081 0.000 0.947 190 N CB 0.220 38.669 38.487 -0.064 0.000 1.293 190 N HN 0.478 nan 8.380 nan 0.000 0.446 191 S N -0.128 115.395 115.700 -0.295 0.000 2.608 191 S HA 0.592 5.062 4.470 0.000 0.000 0.291 191 S C -1.078 173.084 174.600 -0.732 0.000 1.146 191 S CA -0.569 57.402 58.200 -0.382 0.000 1.043 191 S CB 1.251 64.307 63.200 -0.241 0.000 1.037 191 S HN 0.160 nan 8.310 nan 0.000 0.520 192 Y N 0.011 120.042 120.300 -0.449 0.000 2.406 192 Y HA 0.545 5.095 4.550 0.000 0.000 0.340 192 Y C 0.101 175.870 175.900 -0.218 0.000 0.975 192 Y CA -0.555 57.366 58.100 -0.298 0.000 1.056 192 Y CB 2.545 40.735 38.460 -0.450 0.000 1.210 192 Y HN 0.650 nan 8.280 nan 0.000 0.448 193 T N 2.130 116.687 114.554 0.005 0.000 2.921 193 T HA 0.276 4.626 4.350 0.000 0.000 0.297 193 T C -1.405 173.135 174.700 -0.268 0.000 1.013 193 T CA -0.541 61.498 62.100 -0.101 0.000 0.990 193 T CB 1.268 70.064 68.868 -0.121 0.000 1.023 193 T HN 0.711 nan 8.240 nan 0.000 0.447 194 c N 3.618 121.963 118.600 -0.425 0.000 2.255 194 c HA 0.606 5.176 4.570 0.000 0.000 0.326 194 c C 0.126 173.968 174.090 -0.413 0.000 1.258 194 c CA -0.393 55.498 56.329 -0.731 0.000 1.676 194 c CB -0.939 41.200 42.510 -0.618 0.000 2.314 194 c HN 0.995 nan 8.230 nan 0.000 0.509 195 E N 4.100 124.061 120.200 -0.397 0.000 2.185 195 E HA 0.648 4.998 4.350 0.000 0.000 0.261 195 E C -0.807 175.664 176.600 -0.214 0.000 0.879 195 E CA -0.282 55.973 56.400 -0.241 0.000 0.756 195 E CB 1.478 31.069 29.700 -0.182 0.000 1.152 195 E HN 0.858 nan 8.360 nan 0.000 0.416 196 A N 3.536 126.253 122.820 -0.172 0.000 2.304 196 A HA 0.551 4.871 4.320 0.000 0.000 0.323 196 A C -0.507 177.021 177.584 -0.093 0.000 1.195 196 A CA -0.520 51.425 52.037 -0.154 0.000 0.826 196 A CB 1.643 20.530 19.000 -0.188 0.000 1.184 196 A HN 0.541 nan 8.150 nan 0.000 0.496 197 T N 3.057 117.574 114.554 -0.062 0.000 2.809 197 T HA 0.439 4.789 4.350 0.000 0.000 0.296 197 T C -0.778 173.939 174.700 0.029 0.000 1.015 197 T CA -0.073 62.015 62.100 -0.019 0.000 0.954 197 T CB 0.000 68.855 68.868 -0.023 0.000 0.950 197 T HN 0.705 nan 8.240 nan 0.000 0.450 198 H N 2.274 121.294 119.070 -0.084 0.000 2.768 198 H HA 0.409 4.966 4.556 0.000 0.000 0.371 198 H C -0.782 174.527 175.328 -0.032 0.000 1.151 198 H CA -1.032 54.970 56.048 -0.078 0.000 1.165 198 H CB 1.412 31.106 29.762 -0.114 0.000 1.722 198 H HN 0.189 nan 8.280 nan 0.000 0.543 199 K N 2.478 122.586 120.400 -0.487 0.000 2.111 199 K HA 0.140 4.460 4.320 0.000 0.000 0.249 199 K C 0.028 176.460 176.600 -0.280 0.000 1.157 199 K CA 0.234 56.346 56.287 -0.291 0.000 1.048 199 K CB -0.158 32.191 32.500 -0.252 0.000 1.498 199 K HN 0.694 nan 8.250 nan 0.000 0.344 200 T N -1.415 113.098 114.554 -0.068 0.000 3.852 200 T HA 0.090 4.441 4.350 0.000 0.000 0.302 200 T C -1.036 173.702 174.700 0.064 0.000 0.887 200 T CA -0.114 62.029 62.100 0.071 0.000 0.826 200 T CB 0.002 69.045 68.868 0.292 0.000 1.185 200 T HN 0.313 nan 8.240 nan 0.000 0.787 201 S N -0.234 115.487 115.700 0.035 0.000 2.542 201 S HA 0.471 4.941 4.470 0.000 0.000 0.276 201 S C 0.966 175.570 174.600 0.007 0.000 1.148 201 S CA 0.376 58.592 58.200 0.026 0.000 0.886 201 S CB 1.431 64.651 63.200 0.034 0.000 1.109 201 S HN 0.277 nan 8.310 nan 0.000 0.458 202 T N 0.429 114.984 114.554 0.002 0.000 3.035 202 T HA 0.204 4.554 4.350 0.000 0.000 0.259 202 T C 0.659 175.354 174.700 -0.008 0.000 1.078 202 T CA 0.485 62.582 62.100 -0.005 0.000 1.132 202 T CB -0.366 68.499 68.868 -0.005 0.000 0.900 202 T HN 0.592 nan 8.240 nan 0.000 0.480 203 S N 3.058 118.754 115.700 -0.006 0.000 2.499 203 S HA 0.550 5.020 4.470 0.000 0.000 0.279 203 S C -2.752 171.839 174.600 -0.015 0.000 1.219 203 S CA -1.507 56.686 58.200 -0.012 0.000 1.062 203 S CB 0.990 64.184 63.200 -0.010 0.000 0.978 203 S HN 0.153 nan 8.310 nan 0.000 0.489 204 P HA 0.170 nan 4.420 nan 0.000 0.269 204 P C -0.458 176.817 177.300 -0.041 0.000 1.217 204 P CA -0.472 62.605 63.100 -0.038 0.000 0.783 204 P CB 0.274 31.942 31.700 -0.053 0.000 0.898 205 I N 2.372 122.910 120.570 -0.053 0.000 2.321 205 I HA 0.435 4.605 4.170 0.000 0.000 0.291 205 I C -1.057 175.012 176.117 -0.080 0.000 0.998 205 I CA -0.526 60.741 61.300 -0.054 0.000 1.227 205 I CB 0.912 38.883 38.000 -0.048 0.000 1.368 205 I HN 0.038 nan 8.210 nan 0.000 0.466 206 V N 7.983 127.855 119.914 -0.070 0.000 2.581 206 V HA 0.688 4.808 4.120 0.000 0.000 0.303 206 V C -0.731 175.319 176.094 -0.073 0.000 1.041 206 V CA -0.474 61.773 62.300 -0.087 0.000 0.907 206 V CB 1.633 33.412 31.823 -0.074 0.000 0.994 206 V HN 0.766 nan 8.190 nan 0.000 0.442 207 K N 3.597 123.944 120.400 -0.087 0.000 2.468 207 K HA 0.747 5.067 4.320 0.000 0.000 0.252 207 K C -1.268 175.309 176.600 -0.037 0.000 0.932 207 K CA -0.433 55.824 56.287 -0.051 0.000 0.794 207 K CB 2.244 34.715 32.500 -0.050 0.000 1.241 207 K HN 0.813 nan 8.250 nan 0.000 0.428 208 S N 1.312 117.019 115.700 0.012 0.000 2.596 208 S HA 0.773 5.243 4.470 0.000 0.000 0.270 208 S C -1.187 173.484 174.600 0.118 0.000 1.155 208 S CA -1.008 57.194 58.200 0.003 0.000 0.827 208 S CB 1.253 64.421 63.200 -0.053 0.000 1.130 208 S HN 0.509 nan 8.310 nan 0.000 0.467 209 F N -0.588 119.420 119.950 0.097 0.000 2.631 209 F HA 0.745 5.272 4.527 0.000 0.000 0.308 209 F C -1.102 174.781 175.800 0.138 0.000 1.097 209 F CA -0.909 57.148 58.000 0.094 0.000 0.952 209 F CB 1.202 40.259 39.000 0.096 0.000 1.307 209 F HN 0.553 nan 8.300 nan 0.000 0.450 210 N N 1.938 120.769 118.700 0.219 0.000 2.399 210 N HA 0.366 5.106 4.740 0.000 0.000 0.295 210 N C 0.452 176.159 175.510 0.330 0.000 1.048 210 N CA -0.538 52.593 53.050 0.135 0.000 0.886 210 N CB 2.126 40.655 38.487 0.069 0.000 1.185 210 N HN 0.905 nan 8.380 nan 0.000 0.487 211 R N 1.981 122.654 120.500 0.289 0.000 2.105 211 R HA -0.032 4.309 4.340 0.000 0.000 0.239 211 R C 0.611 177.025 176.300 0.190 0.000 1.135 211 R CA 1.253 57.536 56.100 0.306 0.000 0.967 211 R CB 0.014 30.393 30.300 0.132 0.000 0.861 211 R HN 0.634 nan 8.270 nan 0.000 0.442 212 N N 0.745 119.517 118.700 0.121 0.000 2.458 212 N HA -0.009 4.731 4.740 0.000 0.000 0.274 212 N C -0.985 174.570 175.510 0.075 0.000 1.242 212 N CA -0.071 53.030 53.050 0.086 0.000 0.904 212 N CB 0.601 39.119 38.487 0.052 0.000 1.206 212 N HN 0.290 nan 8.380 nan 0.000 0.510 213 E N 0.084 120.343 120.200 0.099 0.000 2.597 213 E HA 0.322 4.673 4.350 0.000 0.000 0.235 213 E C -0.784 175.862 176.600 0.078 0.000 1.155 213 E CA -0.542 55.904 56.400 0.076 0.000 1.199 213 E CB 0.191 29.938 29.700 0.079 0.000 1.409 213 E HN 0.057 nan 8.360 nan 0.000 0.453 214 C N 0.000 119.339 119.300 0.065 0.000 2.653 214 C HA 0.000 4.460 4.460 0.000 0.000 0.325 214 C CA 0.000 59.048 59.018 0.051 0.000 1.963 214 C CB 0.000 27.777 27.740 0.062 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568