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 1gt5_1_B DATA FIRST_RESID 3 DATA SEQUENCE EEEAEQNLSE LSGPWRTVYI GSTNPEKIQE NGPFRTYFRE LVFDDEKGTV DATA SEQUENCE DFYFSVKRDG KWKNVHVKAT KQDDGTYVAD YEGQNVFKIV SLSRTHLVAH DATA SEQUENCE NINVDKHGQT TELTELFVKL NVEDEDLEKF WKLTEDKGID KKNVVNFLEN DATA SEQUENCE ENHPHP 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.606 176.600 0.010 0.000 1.382 3 E CA 0.000 56.405 56.400 0.009 0.000 0.976 3 E CB 0.000 29.704 29.700 0.007 0.000 0.812 4 E N 3.096 123.302 120.200 0.011 0.000 2.383 4 E HA 0.520 4.865 4.350 -0.007 0.000 0.275 4 E C -1.161 175.446 176.600 0.012 0.000 0.918 4 E CA -0.832 55.575 56.400 0.011 0.000 0.764 4 E CB 1.811 31.519 29.700 0.013 0.000 1.252 4 E HN 0.415 nan 8.360 nan 0.000 0.449 5 E N 0.427 120.634 120.200 0.012 0.000 2.272 5 E HA 0.695 5.040 4.350 -0.007 0.000 0.269 5 E C -0.795 175.813 176.600 0.013 0.000 0.877 5 E CA -0.958 55.449 56.400 0.012 0.000 0.755 5 E CB 1.689 31.395 29.700 0.011 0.000 1.192 5 E HN 0.662 nan 8.360 nan 0.000 0.422 6 A N 2.264 125.093 122.820 0.014 0.000 2.507 6 A HA 0.108 4.423 4.320 -0.007 0.000 0.235 6 A C 0.277 177.870 177.584 0.014 0.000 1.070 6 A CA -0.085 51.961 52.037 0.015 0.000 0.768 6 A CB 0.035 19.045 19.000 0.017 0.000 1.011 6 A HN 0.797 nan 8.150 nan 0.000 0.502 7 E N 0.895 121.104 120.200 0.015 0.000 2.384 7 E HA 0.058 4.404 4.350 -0.007 0.000 0.266 7 E C -0.327 176.281 176.600 0.013 0.000 1.012 7 E CA -0.002 56.406 56.400 0.014 0.000 0.901 7 E CB 0.296 30.004 29.700 0.014 0.000 0.967 7 E HN 0.629 nan 8.360 nan 0.000 0.435 8 Q N 3.376 123.183 119.800 0.011 0.000 2.293 8 Q HA 0.194 4.530 4.340 -0.007 0.000 0.263 8 Q C -0.670 175.332 176.000 0.004 0.000 1.002 8 Q CA 0.072 55.880 55.803 0.008 0.000 0.910 8 Q CB 0.710 29.454 28.738 0.009 0.000 1.185 8 Q HN 0.397 nan 8.270 nan 0.000 0.401 9 N N 1.849 120.548 118.700 -0.002 0.000 2.416 9 N HA 0.161 4.896 4.740 -0.007 0.000 0.276 9 N C -0.000 175.489 175.510 -0.035 0.000 1.261 9 N CA -0.577 52.470 53.050 -0.005 0.000 0.790 9 N CB 1.331 39.825 38.487 0.011 0.000 1.554 9 N HN 0.338 nan 8.380 nan 0.000 0.481 10 L N 1.298 122.495 121.223 -0.044 0.000 2.056 10 L HA 0.021 4.357 4.340 -0.007 0.000 0.207 10 L C 1.783 178.598 176.870 -0.091 0.000 1.078 10 L CA 1.885 56.649 54.840 -0.127 0.000 0.749 10 L CB -0.414 41.610 42.059 -0.058 0.000 0.901 10 L HN 0.560 nan 8.230 nan 0.000 0.433 11 S N -0.838 114.879 115.700 0.029 0.000 2.474 11 S HA -0.154 4.312 4.470 -0.007 0.000 0.235 11 S C 1.703 176.355 174.600 0.087 0.000 0.997 11 S CA 0.989 59.248 58.200 0.097 0.000 0.949 11 S CB -0.235 63.016 63.200 0.085 0.000 0.766 11 S HN 0.477 nan 8.310 nan 0.000 0.517 12 E N 0.910 121.133 120.200 0.039 0.000 2.427 12 E HA 0.060 4.406 4.350 -0.007 0.000 0.196 12 E C 1.318 177.957 176.600 0.066 0.000 1.028 12 E CA 0.388 56.815 56.400 0.046 0.000 0.864 12 E CB -0.145 29.569 29.700 0.022 0.000 0.813 12 E HN 0.239 nan 8.360 nan 0.000 0.514 13 L N 0.259 121.505 121.223 0.037 0.000 2.418 13 L HA 0.172 4.507 4.340 -0.007 0.000 0.218 13 L C 0.611 177.758 176.870 0.462 0.000 1.125 13 L CA 0.532 55.446 54.840 0.123 0.000 0.835 13 L CB -0.419 41.475 42.059 -0.275 0.000 0.953 13 L HN -0.118 nan 8.230 nan 0.000 0.454 14 S N -0.318 115.638 115.700 0.426 0.000 2.563 14 S HA 0.494 4.959 4.470 -0.007 0.000 0.284 14 S C 0.635 175.450 174.600 0.359 0.000 1.331 14 S CA 0.425 58.907 58.200 0.470 0.000 1.047 14 S CB 0.545 63.921 63.200 0.293 0.000 0.859 14 S HN 0.544 nan 8.310 nan 0.000 0.514 15 G N 2.266 111.283 108.800 0.361 0.000 2.320 15 G HA2 0.167 4.123 3.960 -0.007 0.000 0.274 15 G HA3 0.167 4.123 3.960 -0.007 0.000 0.274 15 G C -3.545 171.519 174.900 0.273 0.000 1.324 15 G CA -1.028 44.206 45.100 0.223 0.000 0.957 15 G HN 0.485 nan 8.290 nan 0.000 0.481 16 P HA 0.411 nan 4.420 nan 0.000 0.276 16 P C -1.333 176.011 177.300 0.075 0.000 1.243 16 P CA 0.247 63.413 63.100 0.110 0.000 0.768 16 P CB 0.492 32.205 31.700 0.022 0.000 0.856 17 W N 3.589 124.978 121.300 0.148 0.000 2.844 17 W HA 0.473 5.130 4.660 -0.006 0.000 0.340 17 W C 0.235 176.929 176.519 0.293 0.000 1.093 17 W CA -0.434 57.049 57.345 0.229 0.000 1.212 17 W CB 1.845 31.479 29.460 0.289 0.000 1.422 17 W HN 0.109 nan 8.180 nan 0.000 0.515 18 R N 0.970 121.776 120.500 0.509 0.000 2.686 18 R HA 0.518 4.854 4.340 -0.007 0.000 0.286 18 R C -0.693 175.828 176.300 0.368 0.000 0.969 18 R CA -0.967 55.367 56.100 0.389 0.000 0.898 18 R CB 1.549 31.971 30.300 0.203 0.000 1.183 18 R HN 0.360 nan 8.270 nan 0.000 0.456 19 T N 1.104 115.799 114.554 0.236 0.000 2.884 19 T HA 0.180 4.526 4.350 -0.007 0.000 0.298 19 T C 1.371 175.946 174.700 -0.208 0.000 0.998 19 T CA -0.313 61.736 62.100 -0.084 0.000 1.124 19 T CB 1.233 69.972 68.868 -0.215 0.000 0.931 19 T HN 0.217 nan 8.240 nan 0.000 0.531 20 V N 1.672 121.376 119.914 -0.350 0.000 2.721 20 V HA 0.259 4.374 4.120 -0.007 0.000 0.236 20 V C -0.583 175.194 176.094 -0.529 0.000 1.116 20 V CA 0.633 62.702 62.300 -0.385 0.000 1.148 20 V CB -0.027 31.612 31.823 -0.306 0.000 0.886 20 V HN 0.752 nan 8.190 nan 0.000 0.490 21 Y N -1.002 119.110 120.300 -0.313 0.000 2.534 21 Y HA 0.720 5.267 4.550 -0.005 0.000 0.345 21 Y C -0.557 175.139 175.900 -0.340 0.000 1.031 21 Y CA -1.240 56.705 58.100 -0.258 0.000 1.022 21 Y CB 1.937 40.290 38.460 -0.178 0.000 1.292 21 Y HN -0.046 nan 8.280 nan 0.000 0.459 22 I N 1.950 122.496 120.570 -0.040 0.000 2.534 22 I HA 0.615 4.780 4.170 -0.007 0.000 0.288 22 I C -0.130 175.965 176.117 -0.037 0.000 1.077 22 I CA -0.719 60.527 61.300 -0.090 0.000 1.051 22 I CB 2.301 40.252 38.000 -0.081 0.000 1.234 22 I HN 0.772 nan 8.210 nan 0.000 0.425 23 G N 2.801 111.571 108.800 -0.050 0.000 2.448 23 G HA2 0.634 4.590 3.960 -0.007 0.000 0.324 23 G HA3 0.634 4.590 3.960 -0.007 0.000 0.324 23 G C -1.354 173.521 174.900 -0.041 0.000 1.203 23 G CA -0.426 44.644 45.100 -0.050 0.000 0.954 23 G HN 0.461 nan 8.290 nan 0.000 0.480 24 S N -0.796 114.883 115.700 -0.036 0.000 2.541 24 S HA 0.525 4.991 4.470 -0.007 0.000 0.280 24 S C 1.260 175.840 174.600 -0.034 0.000 1.112 24 S CA 0.148 58.323 58.200 -0.042 0.000 0.925 24 S CB 1.571 64.753 63.200 -0.031 0.000 1.067 24 S HN 0.963 nan 8.310 nan 0.000 0.479 25 T N 0.696 115.227 114.554 -0.037 0.000 3.023 25 T HA 0.095 4.440 4.350 -0.007 0.000 0.266 25 T C 0.579 175.267 174.700 -0.020 0.000 1.093 25 T CA 0.555 62.639 62.100 -0.027 0.000 1.129 25 T CB -0.351 68.503 68.868 -0.023 0.000 0.899 25 T HN 0.441 nan 8.240 nan 0.000 0.491 26 N N 2.289 120.977 118.700 -0.020 0.000 2.564 26 N HA 0.282 5.018 4.740 -0.007 0.000 0.248 26 N C -1.976 173.538 175.510 0.007 0.000 0.986 26 N CA -2.612 50.435 53.050 -0.005 0.000 0.921 26 N CB 2.142 40.629 38.487 -0.001 0.000 1.136 26 N HN -0.028 nan 8.380 nan 0.000 0.509 27 P HA -0.208 nan 4.420 nan 0.000 0.217 27 P C 0.793 178.114 177.300 0.034 0.000 1.148 27 P CA 1.318 64.429 63.100 0.019 0.000 0.828 27 P CB 0.352 32.059 31.700 0.012 0.000 0.783 28 E N 0.446 120.666 120.200 0.035 0.000 2.153 28 E HA -0.180 4.165 4.350 -0.007 0.000 0.194 28 E C 1.678 178.321 176.600 0.071 0.000 0.988 28 E CA 0.822 57.249 56.400 0.045 0.000 0.811 28 E CB -0.505 29.217 29.700 0.037 0.000 0.746 28 E HN 0.089 nan 8.360 nan 0.000 0.466 29 K N 1.084 121.537 120.400 0.088 0.000 2.211 29 K HA -0.062 4.254 4.320 -0.007 0.000 0.203 29 K C 2.150 178.866 176.600 0.193 0.000 1.050 29 K CA 1.275 57.659 56.287 0.162 0.000 0.945 29 K CB -0.131 32.464 32.500 0.158 0.000 0.732 29 K HN 0.571 nan 8.250 nan 0.000 0.451 30 I N -2.473 118.175 120.570 0.129 0.000 4.009 30 I HA 0.183 4.349 4.170 -0.007 0.000 0.331 30 I C 0.160 176.335 176.117 0.096 0.000 1.462 30 I CA -0.544 60.832 61.300 0.128 0.000 1.117 30 I CB 0.224 38.282 38.000 0.097 0.000 1.091 30 I HN -0.178 nan 8.210 nan 0.000 0.410 31 Q N 2.365 122.213 119.800 0.079 0.000 2.318 31 Q HA 0.226 4.562 4.340 -0.007 0.000 0.222 31 Q C -0.029 176.007 176.000 0.061 0.000 1.003 31 Q CA -0.482 55.359 55.803 0.063 0.000 0.936 31 Q CB 1.084 29.850 28.738 0.047 0.000 1.204 31 Q HN 0.330 nan 8.270 nan 0.000 0.524 32 E N 0.930 121.160 120.200 0.049 0.000 2.568 32 E HA -0.242 4.103 4.350 -0.007 0.000 0.262 32 E C -0.345 176.256 176.600 0.001 0.000 0.961 32 E CA 0.330 56.744 56.400 0.024 0.000 0.945 32 E CB 0.166 29.875 29.700 0.014 0.000 0.924 32 E HN 0.549 nan 8.360 nan 0.000 0.467 33 N N 1.253 119.933 118.700 -0.033 0.000 2.909 33 N HA -0.137 4.598 4.740 -0.007 0.000 0.242 33 N C -0.259 175.252 175.510 0.002 0.000 0.975 33 N CA 1.105 54.131 53.050 -0.040 0.000 0.921 33 N CB -1.427 37.039 38.487 -0.035 0.000 1.112 33 N HN 0.571 nan 8.380 nan 0.000 0.581 34 G N 0.939 109.762 108.800 0.038 0.000 2.415 34 G HA2 0.403 4.359 3.960 -0.007 0.000 0.269 34 G HA3 0.403 4.359 3.960 -0.007 0.000 0.269 34 G C -0.705 174.245 174.900 0.085 0.000 1.209 34 G CA -0.702 44.443 45.100 0.075 0.000 0.835 34 G HN -0.058 nan 8.290 nan 0.000 0.534 35 P HA -0.055 nan 4.420 nan 0.000 0.225 35 P C 0.447 177.681 177.300 -0.109 0.000 1.148 35 P CA 0.906 63.978 63.100 -0.046 0.000 0.779 35 P CB 0.158 31.718 31.700 -0.234 0.000 0.780 36 F N -0.453 119.592 119.950 0.159 0.000 2.647 36 F HA 0.291 4.813 4.527 -0.008 0.000 0.300 36 F C 1.528 177.381 175.800 0.088 0.000 1.106 36 F CA -0.532 57.546 58.000 0.130 0.000 1.313 36 F CB 0.140 39.194 39.000 0.090 0.000 1.007 36 F HN -0.279 nan 8.300 nan 0.000 0.536 37 R N 1.966 122.598 120.500 0.221 0.000 3.657 37 R HA 0.144 4.480 4.340 -0.007 0.000 0.220 37 R C -0.288 176.168 176.300 0.260 0.000 1.548 37 R CA -0.045 56.170 56.100 0.191 0.000 1.465 37 R CB -0.375 30.040 30.300 0.191 0.000 1.330 37 R HN 0.151 nan 8.270 nan 0.000 0.707 38 T N -0.262 114.408 114.554 0.193 0.000 2.743 38 T HA 0.226 4.572 4.350 -0.007 0.000 0.293 38 T C -0.470 174.433 174.700 0.338 0.000 0.945 38 T CA -0.483 61.791 62.100 0.292 0.000 1.030 38 T CB 0.699 69.553 68.868 -0.024 0.000 0.912 38 T HN 0.231 nan 8.240 nan 0.000 0.483 39 Y N 2.990 123.585 120.300 0.491 0.000 2.454 39 Y HA 0.386 4.931 4.550 -0.007 0.000 0.345 39 Y C 0.389 176.647 175.900 0.597 0.000 0.970 39 Y CA -1.492 56.868 58.100 0.434 0.000 1.204 39 Y CB 0.287 38.923 38.460 0.293 0.000 1.122 39 Y HN 0.662 nan 8.280 nan 0.000 0.514 40 F N 3.514 123.701 119.950 0.394 0.000 2.506 40 F HA 0.140 4.662 4.527 -0.008 0.000 0.351 40 F C 1.210 177.203 175.800 0.321 0.000 1.136 40 F CA 0.048 58.280 58.000 0.386 0.000 1.298 40 F CB 0.991 40.217 39.000 0.378 0.000 1.145 40 F HN 0.540 nan 8.300 nan 0.000 0.593 41 R N 0.798 121.513 120.500 0.359 0.000 2.197 41 R HA 0.230 4.566 4.340 -0.007 0.000 0.188 41 R C -0.612 175.797 176.300 0.181 0.000 1.015 41 R CA 0.109 56.331 56.100 0.203 0.000 1.132 41 R CB 0.510 30.858 30.300 0.080 0.000 1.134 41 R HN 0.586 nan 8.270 nan 0.000 0.560 42 E N 0.175 120.480 120.200 0.175 0.000 2.392 42 E HA 0.432 4.778 4.350 -0.007 0.000 0.279 42 E C -1.589 175.079 176.600 0.115 0.000 0.964 42 E CA -0.517 55.995 56.400 0.185 0.000 0.777 42 E CB 2.836 32.556 29.700 0.032 0.000 1.249 42 E HN -0.077 nan 8.360 nan 0.000 0.449 43 L N 1.433 122.698 121.223 0.070 0.000 2.381 43 L HA 0.655 4.991 4.340 -0.007 0.000 0.268 43 L C -1.091 175.660 176.870 -0.199 0.000 0.997 43 L CA -1.132 53.483 54.840 -0.374 0.000 0.818 43 L CB 2.134 43.667 42.059 -0.878 0.000 1.310 43 L HN 0.254 nan 8.230 nan 0.000 0.416 44 V N 2.701 122.400 119.914 -0.358 0.000 2.409 44 V HA 0.414 4.530 4.120 -0.007 0.000 0.290 44 V C -0.699 175.225 176.094 -0.283 0.000 1.017 44 V CA -0.436 61.788 62.300 -0.127 0.000 0.841 44 V CB 1.433 33.272 31.823 0.027 0.000 1.003 44 V HN 0.370 nan 8.190 nan 0.000 0.426 45 F N 2.603 122.505 119.950 -0.080 0.000 2.404 45 F HA 0.567 5.089 4.527 -0.008 0.000 0.339 45 F C 0.460 176.256 175.800 -0.008 0.000 1.105 45 F CA -0.529 57.428 58.000 -0.071 0.000 1.087 45 F CB 1.240 40.209 39.000 -0.052 0.000 1.143 45 F HN 0.379 nan 8.300 nan 0.000 0.491 46 D N 2.858 123.366 120.400 0.180 0.000 2.473 46 D HA 0.129 4.765 4.640 -0.007 0.000 0.253 46 D C 0.227 176.604 176.300 0.129 0.000 1.233 46 D CA -0.213 53.863 54.000 0.127 0.000 0.908 46 D CB 1.025 41.873 40.800 0.080 0.000 1.170 46 D HN 0.518 nan 8.370 nan 0.000 0.558 47 D N 2.282 122.750 120.400 0.114 0.000 2.092 47 D HA -0.199 4.436 4.640 -0.007 0.000 0.193 47 D C 1.454 177.796 176.300 0.069 0.000 0.994 47 D CA 1.027 55.082 54.000 0.092 0.000 0.828 47 D CB 0.348 41.189 40.800 0.069 0.000 0.963 47 D HN 0.683 nan 8.370 nan 0.000 0.450 48 E N 1.174 121.407 120.200 0.056 0.000 2.058 48 E HA -0.211 4.134 4.350 -0.007 0.000 0.194 48 E C 1.709 178.333 176.600 0.040 0.000 0.997 48 E CA 1.234 57.660 56.400 0.042 0.000 0.801 48 E CB 0.119 29.841 29.700 0.037 0.000 0.746 48 E HN 0.140 nan 8.360 nan 0.000 0.450 49 K N -0.869 119.560 120.400 0.048 0.000 2.365 49 K HA 0.053 4.369 4.320 -0.007 0.000 0.197 49 K C 0.877 177.506 176.600 0.047 0.000 1.042 49 K CA 0.519 56.832 56.287 0.043 0.000 0.987 49 K CB 0.282 32.808 32.500 0.043 0.000 0.779 49 K HN 0.350 nan 8.250 nan 0.000 0.484 50 G N 2.808 111.649 108.800 0.069 0.000 2.289 50 G HA2 -0.246 3.709 3.960 -0.007 0.000 0.280 50 G HA3 -0.246 3.709 3.960 -0.007 0.000 0.280 50 G C -0.008 174.969 174.900 0.128 0.000 1.089 50 G CA 0.599 45.744 45.100 0.076 0.000 0.939 50 G HN 0.393 nan 8.290 nan 0.000 0.499 51 T N -3.604 111.045 114.554 0.158 0.000 2.901 51 T HA 0.794 5.140 4.350 -0.007 0.000 0.293 51 T C -0.662 174.067 174.700 0.048 0.000 1.084 51 T CA -0.598 61.588 62.100 0.142 0.000 1.008 51 T CB 3.220 72.121 68.868 0.055 0.000 1.170 51 T HN 1.016 nan 8.240 nan 0.000 0.509 52 V N 1.289 121.123 119.914 -0.133 0.000 2.623 52 V HA 0.467 4.582 4.120 -0.007 0.000 0.304 52 V C -1.217 174.565 176.094 -0.520 0.000 1.054 52 V CA -0.843 61.132 62.300 -0.541 0.000 0.882 52 V CB 1.858 33.093 31.823 -0.980 0.000 1.002 52 V HN 1.038 nan 8.190 nan 0.000 0.424 53 D N 3.782 123.870 120.400 -0.520 0.000 2.233 53 D HA 0.603 5.238 4.640 -0.007 0.000 0.240 53 D C -0.943 174.971 176.300 -0.643 0.000 1.074 53 D CA -0.001 53.775 54.000 -0.373 0.000 0.838 53 D CB 1.374 42.147 40.800 -0.045 0.000 1.124 53 D HN 0.322 nan 8.370 nan 0.000 0.475 54 F N 2.094 121.670 119.950 -0.625 0.000 2.420 54 F HA 0.413 4.936 4.527 -0.008 0.000 0.342 54 F C -0.494 174.890 175.800 -0.692 0.000 1.113 54 F CA -0.629 56.988 58.000 -0.639 0.000 1.059 54 F CB 0.889 39.537 39.000 -0.587 0.000 1.128 54 F HN 0.288 nan 8.300 nan 0.000 0.475 55 Y N 4.767 124.988 120.300 -0.132 0.000 2.332 55 Y HA 0.506 5.052 4.550 -0.007 0.000 0.326 55 Y C -0.570 175.271 175.900 -0.099 0.000 0.978 55 Y CA -1.186 56.829 58.100 -0.142 0.000 1.205 55 Y CB 1.047 39.440 38.460 -0.113 0.000 1.131 55 Y HN 0.471 nan 8.280 nan 0.000 0.462 56 F N -1.191 118.725 119.950 -0.058 0.000 2.692 56 F HA 0.903 5.425 4.527 -0.008 0.000 0.320 56 F C -0.902 174.981 175.800 0.138 0.000 1.123 56 F CA -1.405 56.619 58.000 0.041 0.000 0.961 56 F CB 1.377 40.376 39.000 -0.001 0.000 1.383 56 F HN 0.092 nan 8.300 nan 0.000 0.483 57 S N 0.676 116.680 115.700 0.507 0.000 2.536 57 S HA 0.800 5.266 4.470 -0.007 0.000 0.298 57 S C -1.484 173.563 174.600 0.744 0.000 1.083 57 S CA -0.767 57.713 58.200 0.467 0.000 0.995 57 S CB 1.918 65.318 63.200 0.334 0.000 1.058 57 S HN 0.885 nan 8.310 nan 0.000 0.488 58 V N 2.479 122.768 119.914 0.625 0.000 2.932 58 V HA 0.546 4.661 4.120 -0.007 0.000 0.307 58 V C -1.225 174.926 176.094 0.094 0.000 1.147 58 V CA -0.832 61.744 62.300 0.461 0.000 0.951 58 V CB 2.041 34.112 31.823 0.413 0.000 1.031 58 V HN 0.859 nan 8.190 nan 0.000 0.426 59 K N 5.359 125.530 120.400 -0.382 0.000 2.234 59 K HA 0.558 4.874 4.320 -0.007 0.000 0.282 59 K C -0.562 175.871 176.600 -0.278 0.000 1.039 59 K CA -0.624 55.248 56.287 -0.692 0.000 0.928 59 K CB 0.594 32.391 32.500 -1.171 0.000 1.039 59 K HN 0.669 nan 8.250 nan 0.000 0.470 60 R N 4.172 124.552 120.500 -0.200 0.000 2.515 60 R HA 0.094 4.430 4.340 -0.007 0.000 0.291 60 R C -1.340 174.907 176.300 -0.089 0.000 1.046 60 R CA -0.144 55.897 56.100 -0.099 0.000 0.914 60 R CB 0.787 31.064 30.300 -0.038 0.000 1.191 60 R HN 0.878 nan 8.270 nan 0.000 0.435 61 D N 3.397 123.752 120.400 -0.074 0.000 2.699 61 D HA -0.172 4.464 4.640 -0.007 0.000 0.239 61 D C 0.695 176.955 176.300 -0.066 0.000 1.136 61 D CA 1.802 55.770 54.000 -0.054 0.000 0.668 61 D CB -0.961 39.820 40.800 -0.032 0.000 1.060 61 D HN 1.081 nan 8.370 nan 0.000 0.429 62 G N -0.290 108.447 108.800 -0.105 0.000 2.175 62 G HA2 -0.368 3.587 3.960 -0.007 0.000 0.265 62 G HA3 -0.368 3.587 3.960 -0.007 0.000 0.265 62 G C 0.246 175.073 174.900 -0.122 0.000 0.979 62 G CA 1.073 46.108 45.100 -0.109 0.000 0.663 62 G HN 0.497 nan 8.290 nan 0.000 0.533 63 K N -1.032 119.282 120.400 -0.143 0.000 2.443 63 K HA 0.412 4.727 4.320 -0.007 0.000 0.252 63 K C -0.728 175.804 176.600 -0.112 0.000 0.933 63 K CA -0.973 55.269 56.287 -0.075 0.000 0.792 63 K CB 1.467 33.972 32.500 0.009 0.000 1.185 63 K HN 0.141 nan 8.250 nan 0.000 0.425 64 W N 3.180 124.502 121.300 0.037 0.000 2.253 64 W HA 0.161 4.819 4.660 -0.004 0.000 0.322 64 W C 0.370 176.917 176.519 0.046 0.000 1.342 64 W CA -0.195 57.173 57.345 0.040 0.000 1.218 64 W CB 0.634 30.105 29.460 0.017 0.000 1.205 64 W HN 0.025 nan 8.180 nan 0.000 0.551 65 K N 3.228 123.806 120.400 0.296 0.000 2.259 65 K HA 0.337 4.653 4.320 -0.007 0.000 0.252 65 K C -0.719 175.981 176.600 0.166 0.000 0.936 65 K CA -1.091 55.305 56.287 0.181 0.000 0.810 65 K CB 1.530 34.095 32.500 0.109 0.000 1.143 65 K HN 0.343 nan 8.250 nan 0.000 0.427 66 N N 1.156 119.909 118.700 0.088 0.000 2.426 66 N HA 0.347 5.083 4.740 -0.007 0.000 0.275 66 N C -0.739 174.711 175.510 -0.100 0.000 1.019 66 N CA -0.366 52.694 53.050 0.018 0.000 0.941 66 N CB 1.500 40.017 38.487 0.049 0.000 1.123 66 N HN 0.145 nan 8.380 nan 0.000 0.486 67 V N 1.600 121.302 119.914 -0.352 0.000 2.769 67 V HA 0.314 4.429 4.120 -0.007 0.000 0.312 67 V C -0.636 175.063 176.094 -0.658 0.000 1.061 67 V CA -0.778 61.198 62.300 -0.540 0.000 0.931 67 V CB 1.897 33.238 31.823 -0.803 0.000 1.010 67 V HN 0.716 nan 8.190 nan 0.000 0.433 68 H N 2.430 121.198 119.070 -0.505 0.000 2.547 68 H HA 0.803 5.355 4.556 -0.008 0.000 0.342 68 H C -1.564 173.525 175.328 -0.398 0.000 1.048 68 H CA -0.555 55.167 56.048 -0.543 0.000 1.204 68 H CB 1.849 31.384 29.762 -0.380 0.000 1.493 68 H HN 0.398 nan 8.280 nan 0.000 0.511 69 V N 5.863 125.231 119.914 -0.910 0.000 2.638 69 V HA 0.305 4.420 4.120 -0.007 0.000 0.306 69 V C -0.468 175.251 176.094 -0.625 0.000 1.052 69 V CA -1.009 60.903 62.300 -0.647 0.000 0.885 69 V CB 1.749 33.376 31.823 -0.327 0.000 0.999 69 V HN 0.785 nan 8.190 nan 0.000 0.424 70 K N 3.346 123.459 120.400 -0.479 0.000 2.265 70 K HA 0.802 5.117 4.320 -0.007 0.000 0.267 70 K C -0.426 176.110 176.600 -0.106 0.000 0.994 70 K CA -0.334 55.801 56.287 -0.252 0.000 0.860 70 K CB 1.488 33.896 32.500 -0.153 0.000 1.099 70 K HN 0.869 nan 8.250 nan 0.000 0.448 71 A N 3.083 125.873 122.820 -0.049 0.000 2.312 71 A HA 0.528 4.843 4.320 -0.007 0.000 0.326 71 A C -0.713 176.965 177.584 0.157 0.000 1.172 71 A CA -0.535 51.529 52.037 0.045 0.000 0.821 71 A CB 1.356 20.366 19.000 0.018 0.000 1.166 71 A HN 0.673 nan 8.150 nan 0.000 0.493 72 T N 2.055 116.715 114.554 0.177 0.000 2.807 72 T HA 0.362 4.708 4.350 -0.007 0.000 0.279 72 T C -0.045 174.676 174.700 0.036 0.000 0.993 72 T CA -0.508 61.668 62.100 0.126 0.000 0.970 72 T CB 1.117 70.013 68.868 0.047 0.000 0.950 72 T HN 0.684 nan 8.240 nan 0.000 0.441 73 K N 2.650 122.944 120.400 -0.178 0.000 2.326 73 K HA 0.217 4.532 4.320 -0.007 0.000 0.275 73 K C 0.036 176.479 176.600 -0.262 0.000 1.018 73 K CA -0.185 55.752 56.287 -0.583 0.000 0.962 73 K CB 0.582 32.680 32.500 -0.671 0.000 0.953 73 K HN 0.574 nan 8.250 nan 0.000 0.475 74 Q N 1.799 121.455 119.800 -0.240 0.000 2.252 74 Q HA 0.098 4.434 4.340 -0.007 0.000 0.256 74 Q C 0.074 176.013 176.000 -0.100 0.000 1.020 74 Q CA -0.962 54.773 55.803 -0.113 0.000 0.913 74 Q CB 1.086 29.786 28.738 -0.063 0.000 1.286 74 Q HN 0.618 nan 8.270 nan 0.000 0.480 75 D N 1.135 121.502 120.400 -0.056 0.000 2.149 75 D HA -0.161 4.475 4.640 -0.007 0.000 0.198 75 D C 0.958 177.238 176.300 -0.033 0.000 0.990 75 D CA 1.472 55.449 54.000 -0.039 0.000 0.839 75 D CB -0.148 40.638 40.800 -0.022 0.000 0.948 75 D HN 0.566 nan 8.370 nan 0.000 0.460 76 D N -1.144 119.239 120.400 -0.028 0.000 2.378 76 D HA 0.084 4.720 4.640 -0.007 0.000 0.227 76 D C 1.546 177.837 176.300 -0.015 0.000 1.012 76 D CA 0.862 54.854 54.000 -0.013 0.000 0.905 76 D CB -0.316 40.483 40.800 -0.001 0.000 0.895 76 D HN 0.237 nan 8.370 nan 0.000 0.532 77 G N -0.232 108.537 108.800 -0.051 0.000 2.199 77 G HA2 -0.297 3.659 3.960 -0.007 0.000 0.254 77 G HA3 -0.297 3.659 3.960 -0.007 0.000 0.254 77 G C 0.591 175.450 174.900 -0.068 0.000 0.982 77 G CA 0.649 45.713 45.100 -0.061 0.000 0.632 77 G HN 0.820 nan 8.290 nan 0.000 0.529 78 T N -1.638 112.898 114.554 -0.030 0.000 2.816 78 T HA 0.666 5.012 4.350 -0.007 0.000 0.282 78 T C -0.084 174.613 174.700 -0.006 0.000 0.993 78 T CA -0.402 61.752 62.100 0.088 0.000 0.994 78 T CB 1.764 70.689 68.868 0.095 0.000 1.025 78 T HN 0.363 nan 8.240 nan 0.000 0.529 79 Y N -0.516 119.896 120.300 0.186 0.000 2.509 79 Y HA 0.563 5.109 4.550 -0.006 0.000 0.341 79 Y C 0.194 176.168 175.900 0.125 0.000 1.038 79 Y CA -1.134 57.063 58.100 0.162 0.000 1.089 79 Y CB 2.085 40.671 38.460 0.210 0.000 1.241 79 Y HN 0.737 nan 8.280 nan 0.000 0.468 80 V N -0.327 119.716 119.914 0.214 0.000 2.628 80 V HA 1.045 5.160 4.120 -0.007 0.000 0.306 80 V C -0.699 175.455 176.094 0.099 0.000 1.045 80 V CA -1.008 61.369 62.300 0.129 0.000 0.905 80 V CB 1.245 33.110 31.823 0.071 0.000 0.997 80 V HN 0.980 nan 8.190 nan 0.000 0.436 81 A N 2.470 125.330 122.820 0.067 0.000 2.547 81 A HA 0.709 5.025 4.320 -0.007 0.000 0.297 81 A C -1.433 176.179 177.584 0.047 0.000 1.056 81 A CA -0.448 51.604 52.037 0.025 0.000 0.688 81 A CB 1.806 20.779 19.000 -0.044 0.000 1.282 81 A HN 1.042 nan 8.150 nan 0.000 0.400 82 D N 0.501 120.922 120.400 0.035 0.000 2.359 82 D HA 0.540 5.176 4.640 -0.007 0.000 0.230 82 D C -1.369 175.001 176.300 0.117 0.000 1.118 82 D CA 0.518 54.548 54.000 0.052 0.000 0.844 82 D CB 0.399 41.210 40.800 0.019 0.000 1.059 82 D HN 0.484 nan 8.370 nan 0.000 0.493 83 Y N 3.289 123.575 120.300 -0.024 0.000 2.275 83 Y HA 0.172 4.718 4.550 -0.007 0.000 0.319 83 Y C -0.971 174.919 175.900 -0.017 0.000 1.204 83 Y CA -0.830 57.245 58.100 -0.043 0.000 1.136 83 Y CB 0.825 39.245 38.460 -0.067 0.000 1.228 83 Y HN 0.338 nan 8.280 nan 0.000 0.413 84 E N 3.573 123.421 120.200 -0.587 0.000 2.269 84 E HA -0.153 4.193 4.350 -0.007 0.000 0.223 84 E C 0.505 177.022 176.600 -0.138 0.000 1.244 84 E CA 1.862 57.993 56.400 -0.447 0.000 0.713 84 E CB -1.335 27.946 29.700 -0.698 0.000 1.178 84 E HN 1.551 nan 8.360 nan 0.000 0.370 85 G N -0.600 108.150 108.800 -0.084 0.000 2.396 85 G HA2 -0.152 3.803 3.960 -0.007 0.000 0.254 85 G HA3 -0.152 3.803 3.960 -0.007 0.000 0.254 85 G C -0.844 174.068 174.900 0.020 0.000 1.248 85 G CA -0.334 44.752 45.100 -0.022 0.000 1.033 85 G HN 0.145 nan 8.290 nan 0.000 0.502 86 Q N 0.410 120.229 119.800 0.031 0.000 2.245 86 Q HA 0.590 4.926 4.340 -0.007 0.000 0.256 86 Q C -0.427 175.612 176.000 0.065 0.000 0.942 86 Q CA -0.770 55.059 55.803 0.043 0.000 0.896 86 Q CB 1.460 30.213 28.738 0.024 0.000 1.272 86 Q HN 0.516 nan 8.270 nan 0.000 0.442 87 N N 0.806 119.554 118.700 0.080 0.000 2.225 87 N HA 0.429 5.165 4.740 -0.007 0.000 0.298 87 N C -1.494 174.066 175.510 0.085 0.000 1.076 87 N CA -0.430 52.673 53.050 0.088 0.000 0.792 87 N CB 2.472 41.045 38.487 0.143 0.000 1.498 87 N HN 0.186 nan 8.380 nan 0.000 0.474 88 V N 2.576 122.527 119.914 0.062 0.000 2.349 88 V HA 0.339 4.455 4.120 -0.007 0.000 0.284 88 V C -0.768 175.385 176.094 0.098 0.000 1.014 88 V CA -0.739 61.610 62.300 0.082 0.000 0.826 88 V CB 0.713 32.551 31.823 0.025 0.000 1.009 88 V HN 0.551 nan 8.190 nan 0.000 0.431 89 F N 5.598 125.567 119.950 0.031 0.000 2.420 89 F HA 0.758 5.281 4.527 -0.008 0.000 0.342 89 F C -0.066 175.808 175.800 0.124 0.000 1.113 89 F CA -0.516 57.507 58.000 0.039 0.000 1.059 89 F CB 1.294 40.326 39.000 0.053 0.000 1.128 89 F HN 0.410 nan 8.300 nan 0.000 0.475 90 K N 7.214 127.402 120.400 -0.353 0.000 2.426 90 K HA 0.475 4.791 4.320 -0.007 0.000 0.254 90 K C -1.485 174.916 176.600 -0.331 0.000 0.936 90 K CA -0.409 55.782 56.287 -0.160 0.000 0.801 90 K CB 0.907 33.393 32.500 -0.023 0.000 1.139 90 K HN 0.686 nan 8.250 nan 0.000 0.424 91 I N 6.145 126.654 120.570 -0.101 0.000 2.322 91 I HA 0.059 4.225 4.170 -0.007 0.000 0.292 91 I C 0.829 176.949 176.117 0.004 0.000 1.060 91 I CA -0.447 60.818 61.300 -0.059 0.000 1.309 91 I CB 1.227 39.297 38.000 0.116 0.000 1.415 91 I HN 0.492 nan 8.210 nan 0.000 0.492 92 V N 4.101 124.011 119.914 -0.007 0.000 2.535 92 V HA -0.049 4.067 4.120 -0.007 0.000 0.246 92 V C 0.889 177.016 176.094 0.056 0.000 1.045 92 V CA 1.091 63.407 62.300 0.028 0.000 1.058 92 V CB 0.231 32.068 31.823 0.023 0.000 0.689 92 V HN 0.772 nan 8.190 nan 0.000 0.461 93 S N -0.477 115.262 115.700 0.064 0.000 2.566 93 S HA 0.670 5.136 4.470 -0.007 0.000 0.273 93 S C -1.830 172.734 174.600 -0.060 0.000 1.157 93 S CA -0.468 57.786 58.200 0.091 0.000 0.938 93 S CB 1.600 64.955 63.200 0.258 0.000 1.087 93 S HN 0.180 nan 8.310 nan 0.000 0.474 94 L N 4.320 125.487 121.223 -0.093 0.000 2.493 94 L HA 0.897 5.232 4.340 -0.007 0.000 0.265 94 L C -0.663 176.148 176.870 -0.098 0.000 0.954 94 L CA 0.269 55.002 54.840 -0.178 0.000 0.844 94 L CB 1.835 43.858 42.059 -0.061 0.000 1.302 94 L HN 0.815 nan 8.230 nan 0.000 0.405 95 S N 3.519 119.162 115.700 -0.094 0.000 2.705 95 S HA 0.490 4.956 4.470 -0.007 0.000 0.280 95 S C 0.689 175.376 174.600 0.145 0.000 1.174 95 S CA -0.381 57.874 58.200 0.092 0.000 0.823 95 S CB 1.318 64.676 63.200 0.263 0.000 1.162 95 S HN 0.842 nan 8.310 nan 0.000 0.487 96 R N -0.033 120.534 120.500 0.111 0.000 2.200 96 R HA -0.092 4.244 4.340 -0.007 0.000 0.234 96 R C 1.408 177.718 176.300 0.017 0.000 1.127 96 R CA 2.199 58.339 56.100 0.067 0.000 0.989 96 R CB -0.735 29.584 30.300 0.033 0.000 0.869 96 R HN 0.875 nan 8.270 nan 0.000 0.459 97 T N -3.052 111.560 114.554 0.095 0.000 2.959 97 T HA 0.099 4.445 4.350 -0.007 0.000 0.254 97 T C 0.321 175.117 174.700 0.159 0.000 1.003 97 T CA -0.419 61.697 62.100 0.027 0.000 0.950 97 T CB 0.116 69.018 68.868 0.057 0.000 1.090 97 T HN 0.405 nan 8.240 nan 0.000 0.503 98 H N -0.284 118.921 119.070 0.226 0.000 3.008 98 H HA 0.773 5.324 4.556 -0.008 0.000 0.354 98 H C -2.165 173.491 175.328 0.547 0.000 1.252 98 H CA -1.636 54.644 56.048 0.386 0.000 1.117 98 H CB 1.682 31.574 29.762 0.216 0.000 1.857 98 H HN 0.183 nan 8.280 nan 0.000 0.547 99 L N 1.618 123.043 121.223 0.336 0.000 2.470 99 L HA 0.528 4.864 4.340 -0.007 0.000 0.268 99 L C -1.785 175.256 176.870 0.285 0.000 0.964 99 L CA -0.538 54.396 54.840 0.157 0.000 0.839 99 L CB 1.733 43.861 42.059 0.114 0.000 1.276 99 L HN 0.503 nan 8.230 nan 0.000 0.403 100 V N 4.672 124.692 119.914 0.176 0.000 2.444 100 V HA 0.965 5.081 4.120 -0.007 0.000 0.294 100 V C 0.058 176.210 176.094 0.097 0.000 1.022 100 V CA 0.086 62.493 62.300 0.179 0.000 0.850 100 V CB 1.132 33.056 31.823 0.168 0.000 0.992 100 V HN 1.071 nan 8.190 nan 0.000 0.426 101 A N 3.427 126.303 122.820 0.094 0.000 2.469 101 A HA 0.809 5.124 4.320 -0.007 0.000 0.299 101 A C -1.109 176.440 177.584 -0.058 0.000 1.098 101 A CA -0.623 51.349 52.037 -0.109 0.000 0.737 101 A CB 1.723 20.507 19.000 -0.361 0.000 1.312 101 A HN 0.948 nan 8.150 nan 0.000 0.414 102 H N 2.004 120.904 119.070 -0.282 0.000 2.547 102 H HA 0.462 5.013 4.556 -0.008 0.000 0.342 102 H C -1.406 173.799 175.328 -0.205 0.000 1.048 102 H CA -0.507 55.434 56.048 -0.179 0.000 1.204 102 H CB 1.107 30.795 29.762 -0.124 0.000 1.493 102 H HN 0.764 nan 8.280 nan 0.000 0.511 103 N N 5.802 124.285 118.700 -0.361 0.000 2.258 103 N HA 0.256 4.992 4.740 -0.007 0.000 0.299 103 N C -1.208 174.064 175.510 -0.397 0.000 1.047 103 N CA -0.532 52.331 53.050 -0.312 0.000 0.814 103 N CB 1.906 40.361 38.487 -0.054 0.000 1.413 103 N HN 0.550 nan 8.380 nan 0.000 0.478 104 I N 2.526 122.904 120.570 -0.320 0.000 2.378 104 I HA 0.285 4.451 4.170 -0.007 0.000 0.291 104 I C -0.090 175.953 176.117 -0.123 0.000 0.992 104 I CA -0.816 60.354 61.300 -0.217 0.000 1.154 104 I CB 1.647 39.546 38.000 -0.169 0.000 1.315 104 I HN 0.433 nan 8.210 nan 0.000 0.448 105 N N 6.004 124.628 118.700 -0.126 0.000 2.258 105 N HA 0.492 5.227 4.740 -0.007 0.000 0.299 105 N C -1.831 173.665 175.510 -0.024 0.000 1.047 105 N CA -0.350 52.664 53.050 -0.060 0.000 0.814 105 N CB 2.691 41.103 38.487 -0.124 0.000 1.413 105 N HN 0.292 nan 8.380 nan 0.000 0.478 106 V N 3.208 123.129 119.914 0.012 0.000 2.376 106 V HA 0.166 4.282 4.120 -0.007 0.000 0.287 106 V C -0.210 175.897 176.094 0.021 0.000 1.015 106 V CA -0.827 61.481 62.300 0.013 0.000 0.834 106 V CB 1.113 32.941 31.823 0.009 0.000 1.001 106 V HN 0.820 nan 8.190 nan 0.000 0.428 107 D N 5.180 125.596 120.400 0.028 0.000 2.414 107 D HA 0.103 4.739 4.640 -0.007 0.000 0.259 107 D C 1.118 177.392 176.300 -0.043 0.000 1.269 107 D CA -0.651 53.354 54.000 0.007 0.000 1.028 107 D CB 0.654 41.476 40.800 0.037 0.000 1.093 107 D HN 0.376 nan 8.370 nan 0.000 0.545 108 K N -0.546 119.774 120.400 -0.133 0.000 2.574 108 K HA -0.143 4.173 4.320 -0.007 0.000 0.193 108 K C 0.287 176.683 176.600 -0.341 0.000 1.035 108 K CA 0.937 57.078 56.287 -0.243 0.000 0.982 108 K CB -0.474 31.831 32.500 -0.326 0.000 0.795 108 K HN 0.491 nan 8.250 nan 0.000 0.491 109 H N -0.481 118.587 119.070 -0.003 0.000 2.893 109 H HA 0.192 4.743 4.556 -0.007 0.000 0.270 109 H C 0.892 176.219 175.328 -0.001 0.000 1.095 109 H CA 0.463 56.509 56.048 -0.002 0.000 1.186 109 H CB 1.127 30.888 29.762 -0.002 0.000 1.562 109 H HN 0.464 nan 8.280 nan 0.000 0.536 110 G N 1.570 110.419 108.800 0.082 0.000 2.157 110 G HA2 -0.278 3.678 3.960 -0.007 0.000 0.248 110 G HA3 -0.278 3.678 3.960 -0.007 0.000 0.248 110 G C 0.301 175.230 174.900 0.048 0.000 0.979 110 G CA 0.304 45.435 45.100 0.052 0.000 0.650 110 G HN 0.469 nan 8.290 nan 0.000 0.529 111 Q N 0.851 120.689 119.800 0.064 0.000 2.279 111 Q HA 0.545 4.880 4.340 -0.007 0.000 0.256 111 Q C -0.002 176.014 176.000 0.027 0.000 0.937 111 Q CA 0.130 55.961 55.803 0.046 0.000 0.933 111 Q CB 0.728 29.503 28.738 0.061 0.000 1.189 111 Q HN 0.210 nan 8.270 nan 0.000 0.417 112 T N 2.996 117.557 114.554 0.011 0.000 2.799 112 T HA 0.443 4.789 4.350 -0.007 0.000 0.286 112 T C -0.888 173.801 174.700 -0.019 0.000 0.973 112 T CA -0.181 61.916 62.100 -0.005 0.000 1.035 112 T CB 0.869 69.735 68.868 -0.003 0.000 0.932 112 T HN 0.622 nan 8.240 nan 0.000 0.469 113 T N 5.320 119.845 114.554 -0.049 0.000 2.881 113 T HA 0.416 4.762 4.350 -0.007 0.000 0.290 113 T C -0.953 173.681 174.700 -0.109 0.000 1.000 113 T CA -0.797 61.255 62.100 -0.079 0.000 0.978 113 T CB 1.440 70.237 68.868 -0.118 0.000 0.997 113 T HN 0.613 nan 8.240 nan 0.000 0.443 114 E N 2.784 122.944 120.200 -0.067 0.000 2.145 114 E HA 0.508 4.853 4.350 -0.007 0.000 0.270 114 E C -1.019 175.559 176.600 -0.036 0.000 0.906 114 E CA -0.652 55.734 56.400 -0.023 0.000 0.761 114 E CB 1.739 31.497 29.700 0.096 0.000 1.116 114 E HN 0.342 nan 8.360 nan 0.000 0.408 115 L N 1.725 122.908 121.223 -0.066 0.000 2.333 115 L HA 0.509 4.844 4.340 -0.007 0.000 0.269 115 L C 0.277 177.175 176.870 0.047 0.000 1.010 115 L CA -0.627 54.176 54.840 -0.061 0.000 0.818 115 L CB 1.942 43.887 42.059 -0.190 0.000 1.306 115 L HN 0.509 nan 8.230 nan 0.000 0.430 116 T N -2.276 112.287 114.554 0.016 0.000 2.907 116 T HA 0.988 5.333 4.350 -0.007 0.000 0.292 116 T C -0.517 174.172 174.700 -0.018 0.000 1.043 116 T CA -0.444 61.670 62.100 0.022 0.000 1.003 116 T CB 2.049 70.905 68.868 -0.020 0.000 1.084 116 T HN 0.813 nan 8.240 nan 0.000 0.483 117 E N 0.706 120.898 120.200 -0.014 0.000 2.392 117 E HA 0.661 5.007 4.350 -0.007 0.000 0.279 117 E C -1.962 174.495 176.600 -0.240 0.000 0.964 117 E CA -1.017 55.267 56.400 -0.193 0.000 0.777 117 E CB 1.726 nan 29.700 nan 0.000 1.249 117 E HN 1.063 nan 8.360 nan 0.000 0.449 118 L N 1.872 122.800 121.223 -0.492 0.000 2.376 118 L HA 0.899 5.235 4.340 -0.007 0.000 0.275 118 L C -1.787 174.758 176.870 -0.542 0.000 0.987 118 L CA -0.842 53.853 54.840 -0.241 0.000 0.828 118 L CB 0.696 42.756 42.059 0.001 0.000 1.249 118 L HN 0.637 nan 8.230 nan 0.000 0.409 119 F N 4.098 124.135 119.950 0.144 0.000 2.561 119 F HA 0.785 5.307 4.527 -0.008 0.000 0.321 119 F C -0.174 175.870 175.800 0.408 0.000 1.065 119 F CA -0.930 57.200 58.000 0.217 0.000 0.934 119 F CB 2.164 41.299 39.000 0.225 0.000 1.215 119 F HN 0.296 nan 8.300 nan 0.000 0.471 120 V N 2.079 122.316 119.914 0.538 0.000 2.876 120 V HA 0.510 4.626 4.120 -0.007 0.000 0.312 120 V C -1.125 174.958 176.094 -0.017 0.000 1.085 120 V CA -0.843 61.621 62.300 0.273 0.000 0.945 120 V CB 2.052 33.939 31.823 0.107 0.000 1.017 120 V HN 0.787 nan 8.190 nan 0.000 0.428 121 K N 4.635 124.662 120.400 -0.622 0.000 2.130 121 K HA 0.525 4.840 4.320 -0.007 0.000 0.268 121 K C -0.999 175.322 176.600 -0.464 0.000 0.983 121 K CA -0.658 54.987 56.287 -1.070 0.000 0.893 121 K CB 1.530 33.005 32.500 -1.709 0.000 1.066 121 K HN 0.745 nan 8.250 nan 0.000 0.450 122 L N 5.131 126.145 121.223 -0.348 0.000 2.288 122 L HA 0.264 4.600 4.340 -0.007 0.000 0.283 122 L C -0.865 175.902 176.870 -0.171 0.000 1.072 122 L CA -0.462 54.269 54.840 -0.182 0.000 0.862 122 L CB 0.305 42.302 42.059 -0.102 0.000 1.245 122 L HN 0.623 nan 8.230 nan 0.000 0.432 123 N N 3.711 122.320 118.700 -0.151 0.000 2.434 123 N HA 0.294 5.030 4.740 -0.007 0.000 0.272 123 N C -1.002 174.465 175.510 -0.072 0.000 1.040 123 N CA -0.211 52.774 53.050 -0.109 0.000 0.956 123 N CB 2.266 40.693 38.487 -0.099 0.000 1.108 123 N HN 0.249 nan 8.380 nan 0.000 0.481 124 V N 2.242 122.125 119.914 -0.051 0.000 2.350 124 V HA 0.200 4.316 4.120 -0.007 0.000 0.285 124 V C 0.190 176.276 176.094 -0.013 0.000 1.014 124 V CA -0.806 61.472 62.300 -0.037 0.000 0.831 124 V CB 1.384 33.187 31.823 -0.033 0.000 1.000 124 V HN 0.488 nan 8.190 nan 0.000 0.433 125 E N 2.652 122.846 120.200 -0.010 0.000 2.366 125 E HA 0.188 4.534 4.350 -0.007 0.000 0.266 125 E C 0.714 177.332 176.600 0.030 0.000 1.051 125 E CA -0.120 56.285 56.400 0.007 0.000 0.884 125 E CB 0.881 30.583 29.700 0.003 0.000 1.006 125 E HN 0.581 nan 8.360 nan 0.000 0.417 126 D N 2.376 122.801 120.400 0.040 0.000 2.104 126 D HA -0.220 4.416 4.640 -0.007 0.000 0.194 126 D C 1.444 177.788 176.300 0.073 0.000 0.994 126 D CA 1.579 55.617 54.000 0.063 0.000 0.830 126 D CB 0.005 40.838 40.800 0.055 0.000 0.959 126 D HN 0.710 nan 8.370 nan 0.000 0.452 127 E N 0.599 120.831 120.200 0.053 0.000 2.204 127 E HA -0.171 4.175 4.350 -0.007 0.000 0.195 127 E C 0.988 177.624 176.600 0.059 0.000 0.990 127 E CA 1.018 57.450 56.400 0.054 0.000 0.821 127 E CB -0.115 29.607 29.700 0.036 0.000 0.750 127 E HN 0.203 nan 8.360 nan 0.000 0.477 128 D N 1.152 121.580 120.400 0.047 0.000 2.194 128 D HA -0.026 4.609 4.640 -0.007 0.000 0.204 128 D C 2.171 178.511 176.300 0.067 0.000 0.964 128 D CA 0.593 54.617 54.000 0.040 0.000 0.846 128 D CB -0.039 40.765 40.800 0.006 0.000 0.962 128 D HN 0.246 nan 8.370 nan 0.000 0.490 129 L N 0.684 121.961 121.223 0.091 0.000 2.093 129 L HA -0.155 4.181 4.340 -0.007 0.000 0.208 129 L C 2.440 179.467 176.870 0.262 0.000 1.085 129 L CA 0.912 55.841 54.840 0.149 0.000 0.755 129 L CB -0.120 42.065 42.059 0.210 0.000 0.904 129 L HN -0.080 nan 8.230 nan 0.000 0.435 130 E N 0.795 121.133 120.200 0.230 0.000 2.072 130 E HA -0.209 4.137 4.350 -0.007 0.000 0.191 130 E C 2.054 178.757 176.600 0.172 0.000 0.985 130 E CA 1.492 58.033 56.400 0.234 0.000 0.801 130 E CB 0.052 29.839 29.700 0.146 0.000 0.750 130 E HN 0.253 nan 8.360 nan 0.000 0.452 131 K N -0.677 119.793 120.400 0.117 0.000 2.057 131 K HA -0.132 4.184 4.320 -0.007 0.000 0.207 131 K C 2.089 178.723 176.600 0.057 0.000 1.049 131 K CA 1.353 57.685 56.287 0.074 0.000 0.931 131 K CB -0.396 32.139 32.500 0.058 0.000 0.714 131 K HN 0.164 nan 8.250 nan 0.000 0.440 132 F N 0.231 120.135 119.950 -0.077 0.000 2.075 132 F HA -0.177 4.343 4.527 -0.012 0.000 0.297 132 F C 1.626 177.331 175.800 -0.158 0.000 1.113 132 F CA 1.392 59.276 58.000 -0.192 0.000 1.218 132 F CB -0.495 38.281 39.000 -0.373 0.000 0.984 132 F HN 0.055 nan 8.300 nan 0.000 0.472 133 W N 0.621 121.807 121.300 -0.190 0.000 2.374 133 W HA -0.145 4.514 4.660 -0.001 0.000 0.288 133 W C 2.473 178.861 176.519 -0.217 0.000 1.218 133 W CA 0.928 58.109 57.345 -0.272 0.000 1.245 133 W CB -0.308 29.126 29.460 -0.044 0.000 1.126 133 W HN -0.046 nan 8.180 nan 0.000 0.545 134 K N 0.880 121.329 120.400 0.082 0.000 2.057 134 K HA -0.166 4.149 4.320 -0.007 0.000 0.206 134 K C 1.827 178.405 176.600 -0.036 0.000 1.050 134 K CA 1.328 57.635 56.287 0.032 0.000 0.935 134 K CB -0.938 31.583 32.500 0.036 0.000 0.715 134 K HN 0.093 nan 8.250 nan 0.000 0.439 135 L N 0.794 121.961 121.223 -0.094 0.000 2.083 135 L HA -0.097 4.238 4.340 -0.007 0.000 0.209 135 L C 1.766 178.539 176.870 -0.162 0.000 1.083 135 L CA 2.118 56.889 54.840 -0.115 0.000 0.752 135 L CB -1.034 40.956 42.059 -0.116 0.000 0.899 135 L HN 0.260 nan 8.230 nan 0.000 0.433 136 T N 0.231 114.605 114.554 -0.299 0.000 2.821 136 T HA -0.162 4.184 4.350 -0.007 0.000 0.267 136 T C 1.577 176.229 174.700 -0.080 0.000 1.046 136 T CA 1.553 63.492 62.100 -0.268 0.000 1.139 136 T CB -0.238 68.343 68.868 -0.478 0.000 0.871 136 T HN 0.693 nan 8.240 nan 0.000 0.454 137 E N 1.148 121.329 120.200 -0.032 0.000 2.158 137 E HA -0.118 4.227 4.350 -0.007 0.000 0.191 137 E C 1.341 177.933 176.600 -0.013 0.000 0.982 137 E CA 0.953 57.353 56.400 -0.000 0.000 0.823 137 E CB -0.275 29.434 29.700 0.015 0.000 0.766 137 E HN 0.285 nan 8.360 nan 0.000 0.468 138 D N 1.463 121.849 120.400 -0.023 0.000 2.182 138 D HA -0.096 4.539 4.640 -0.007 0.000 0.201 138 D C 1.287 177.576 176.300 -0.018 0.000 0.986 138 D CA 0.988 54.977 54.000 -0.019 0.000 0.847 138 D CB 0.042 40.829 40.800 -0.022 0.000 0.942 138 D HN 0.059 nan 8.370 nan 0.000 0.467 139 K N -0.189 120.196 120.400 -0.025 0.000 2.437 139 K HA 0.213 4.529 4.320 -0.007 0.000 0.198 139 K C 0.954 177.549 176.600 -0.008 0.000 1.024 139 K CA 0.180 56.457 56.287 -0.017 0.000 1.148 139 K CB 0.239 32.725 32.500 -0.024 0.000 0.860 139 K HN 0.109 nan 8.250 nan 0.000 0.515 140 G N 2.143 110.940 108.800 -0.005 0.000 2.305 140 G HA2 -0.271 3.685 3.960 -0.007 0.000 0.287 140 G HA3 -0.271 3.685 3.960 -0.007 0.000 0.287 140 G C 0.017 174.924 174.900 0.011 0.000 1.036 140 G CA 0.028 45.130 45.100 0.003 0.000 0.887 140 G HN 0.347 nan 8.290 nan 0.000 0.505 141 I N 0.528 121.107 120.570 0.015 0.000 2.342 141 I HA 0.193 4.359 4.170 -0.007 0.000 0.291 141 I C 0.484 176.634 176.117 0.056 0.000 1.010 141 I CA -0.713 60.607 61.300 0.034 0.000 1.308 141 I CB 1.066 39.085 38.000 0.032 0.000 1.400 141 I HN 0.086 nan 8.210 nan 0.000 0.488 142 D N 5.972 126.406 120.400 0.057 0.000 2.382 142 D HA 0.019 4.655 4.640 -0.007 0.000 0.245 142 D C 0.861 177.223 176.300 0.103 0.000 1.120 142 D CA 0.076 54.110 54.000 0.057 0.000 0.890 142 D CB 1.203 42.027 40.800 0.041 0.000 1.201 142 D HN 0.459 nan 8.370 nan 0.000 0.433 143 K N 1.941 122.396 120.400 0.093 0.000 2.360 143 K HA -0.181 4.134 4.320 -0.007 0.000 0.201 143 K C 1.545 178.235 176.600 0.151 0.000 1.046 143 K CA 1.049 57.423 56.287 0.146 0.000 0.945 143 K CB 0.126 32.611 32.500 -0.024 0.000 0.750 143 K HN 0.317 nan 8.250 nan 0.000 0.464 144 K N -0.215 120.239 120.400 0.091 0.000 2.426 144 K HA 0.008 4.323 4.320 -0.007 0.000 0.193 144 K C 0.515 177.168 176.600 0.088 0.000 1.028 144 K CA 0.954 57.287 56.287 0.077 0.000 1.047 144 K CB -0.037 32.488 32.500 0.041 0.000 0.821 144 K HN 0.043 nan 8.250 nan 0.000 0.513 145 N N 0.680 119.445 118.700 0.108 0.000 2.327 145 N HA 0.126 4.861 4.740 -0.007 0.000 0.231 145 N C -1.328 174.268 175.510 0.143 0.000 1.130 145 N CA -0.330 52.781 53.050 0.102 0.000 0.845 145 N CB 0.776 39.313 38.487 0.083 0.000 1.073 145 N HN -0.076 nan 8.380 nan 0.000 0.496 146 V N 1.267 121.292 119.914 0.185 0.000 2.540 146 V HA 0.378 4.494 4.120 -0.007 0.000 0.302 146 V C -0.031 176.173 176.094 0.182 0.000 1.035 146 V CA -0.797 61.646 62.300 0.238 0.000 0.873 146 V CB 2.154 34.208 31.823 0.386 0.000 0.992 146 V HN -0.214 nan 8.190 nan 0.000 0.428 147 V N 3.609 123.621 119.914 0.163 0.000 2.547 147 V HA 0.396 4.511 4.120 -0.007 0.000 0.299 147 V C 0.064 176.199 176.094 0.069 0.000 1.040 147 V CA -0.714 61.604 62.300 0.031 0.000 0.913 147 V CB 1.824 33.545 31.823 -0.170 0.000 0.992 147 V HN 0.943 nan 8.190 nan 0.000 0.449 148 N N 2.259 120.947 118.700 -0.019 0.000 2.500 148 N HA 0.326 5.062 4.740 -0.007 0.000 0.236 148 N C 0.225 175.715 175.510 -0.034 0.000 1.022 148 N CA -0.393 52.679 53.050 0.037 0.000 0.935 148 N CB 0.409 38.923 38.487 0.045 0.000 1.147 148 N HN 0.549 nan 8.380 nan 0.000 0.512 149 F N 2.137 122.054 119.950 -0.055 0.000 2.367 149 F HA -0.002 4.524 4.527 -0.002 0.000 0.298 149 F C 1.746 177.520 175.800 -0.044 0.000 1.094 149 F CA 0.079 58.048 58.000 -0.051 0.000 1.409 149 F CB -0.013 38.944 39.000 -0.072 0.000 1.064 149 F HN 0.494 nan 8.300 nan 0.000 0.528 150 L N 0.187 121.486 121.223 0.127 0.000 2.093 150 L HA -0.106 4.230 4.340 -0.007 0.000 0.208 150 L C 2.124 179.022 176.870 0.046 0.000 1.085 150 L CA 1.846 56.721 54.840 0.059 0.000 0.755 150 L CB -0.621 41.454 42.059 0.026 0.000 0.904 150 L HN -0.054 nan 8.230 nan 0.000 0.435 151 E N -0.506 119.735 120.200 0.068 0.000 2.285 151 E HA -0.073 4.273 4.350 -0.007 0.000 0.194 151 E C 1.827 178.536 176.600 0.181 0.000 0.997 151 E CA 0.363 56.851 56.400 0.147 0.000 0.845 151 E CB -0.276 29.507 29.700 0.138 0.000 0.782 151 E HN 0.551 nan 8.360 nan 0.000 0.491 152 N N 1.212 119.940 118.700 0.047 0.000 2.135 152 N HA -0.103 4.633 4.740 -0.007 0.000 0.186 152 N C 1.649 177.145 175.510 -0.023 0.000 1.027 152 N CA 0.790 53.837 53.050 -0.004 0.000 0.849 152 N CB -0.177 38.248 38.487 -0.103 0.000 1.002 152 N HN 0.295 nan 8.380 nan 0.000 0.425 153 E N 0.530 120.715 120.200 -0.025 0.000 2.153 153 E HA -0.054 4.292 4.350 -0.007 0.000 0.194 153 E C 1.131 177.683 176.600 -0.080 0.000 0.988 153 E CA 0.651 57.020 56.400 -0.052 0.000 0.811 153 E CB -0.180 29.512 29.700 -0.014 0.000 0.746 153 E HN 0.463 nan 8.360 nan 0.000 0.466 154 N N -0.432 118.198 118.700 -0.118 0.000 2.457 154 N HA -0.062 4.673 4.740 -0.007 0.000 0.180 154 N C -0.138 175.031 175.510 -0.567 0.000 1.050 154 N CA 0.319 53.184 53.050 -0.308 0.000 0.906 154 N CB 0.212 38.462 38.487 -0.395 0.000 0.968 154 N HN 0.167 nan 8.380 nan 0.000 0.445 155 H N -0.705 118.336 119.070 -0.049 0.000 2.511 155 H HA 0.229 4.780 4.556 -0.008 0.000 0.228 155 H C -2.196 173.099 175.328 -0.056 0.000 1.424 155 H CA -1.417 54.602 56.048 -0.047 0.000 1.321 155 H CB 0.688 30.420 29.762 -0.050 0.000 1.720 155 H HN 0.178 nan 8.280 nan 0.000 0.512 156 P HA 0.122 nan 4.420 nan 0.000 0.312 156 P C -0.035 177.227 177.300 -0.063 0.000 1.307 156 P CA 0.071 63.072 63.100 -0.166 0.000 0.738 156 P CB 1.627 33.192 31.700 -0.225 0.000 1.422 157 H N -5.543 113.517 119.070 -0.017 0.000 2.863 157 H HA 0.808 5.360 4.556 -0.007 0.000 0.274 157 H C -2.847 172.505 175.328 0.041 0.000 1.457 157 H CA -1.231 54.829 56.048 0.020 0.000 1.151 157 H CB 0.387 30.158 29.762 0.016 0.000 1.844 157 H HN 0.734 nan 8.280 nan 0.000 0.562 158 P HA 0.000 nan 4.420 nan 0.000 0.216 158 P CA 0.000 nan 63.100 nan 0.000 0.800 158 P CB 0.000 nan 31.700 nan 0.000 0.726