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 2f7y_1_C DATA FIRST_RESID 4 DATA SEQUENCE AKIGIVTVSD RASAGIYEDI SGKAIIDTLN DYLTSEWEPI YQVIPDEQDV DATA SEQUENCE IETTLIKXAD EQDCCLIVTT GGTGPAKRDV TPEATEAVCD RXXPGFGELX DATA SEQUENCE RAESLKFVPT AILSRQTAGL RGDSLIVNLP GKPKSIRECL DAVFPAIPYC DATA SEQUENCE IDLXEGPYLE CNEAVIKPFR P 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.716 177.584 0.220 0.000 1.274 4 A CA 0.000 52.142 52.037 0.174 0.000 0.836 4 A CB 0.000 19.124 19.000 0.207 0.000 0.831 5 K N 2.569 123.074 120.400 0.175 0.000 2.292 5 K HA 0.727 5.047 4.320 0.000 0.000 0.257 5 K C -1.040 175.679 176.600 0.199 0.000 0.940 5 K CA -0.426 55.978 56.287 0.195 0.000 0.811 5 K CB 2.322 34.897 32.500 0.125 0.000 1.120 5 K HN 0.614 nan 8.250 nan 0.000 0.428 6 I N 1.590 122.332 120.570 0.287 0.000 2.406 6 I HA 0.264 4.434 4.170 0.000 0.000 0.290 6 I C 0.544 176.793 176.117 0.220 0.000 0.999 6 I CA -0.831 60.604 61.300 0.225 0.000 1.124 6 I CB 1.951 40.063 38.000 0.187 0.000 1.289 6 I HN 0.648 nan 8.210 nan 0.000 0.441 7 G N 6.171 115.056 108.800 0.143 0.000 2.448 7 G HA2 0.712 4.672 3.960 0.000 0.000 0.285 7 G HA3 0.712 4.672 3.960 0.000 0.000 0.285 7 G C -0.844 174.136 174.900 0.134 0.000 1.176 7 G CA -0.262 44.914 45.100 0.126 0.000 0.852 7 G HN 0.457 nan 8.290 nan 0.000 0.530 8 I N 0.647 121.308 120.570 0.151 0.000 2.534 8 I HA 0.267 4.437 4.170 0.000 0.000 0.286 8 I C -0.605 175.590 176.117 0.131 0.000 1.094 8 I CA -0.495 60.911 61.300 0.177 0.000 1.055 8 I CB 2.542 40.713 38.000 0.285 0.000 1.225 8 I HN 0.201 nan 8.210 nan 0.000 0.435 9 V N 4.557 124.516 119.914 0.074 0.000 2.407 9 V HA 0.474 4.594 4.120 0.000 0.000 0.291 9 V C -0.010 176.097 176.094 0.022 0.000 1.018 9 V CA -0.542 61.760 62.300 0.003 0.000 0.842 9 V CB 1.738 33.556 31.823 -0.008 0.000 0.996 9 V HN 0.690 nan 8.190 nan 0.000 0.426 10 T N 4.660 119.213 114.554 -0.001 0.000 2.771 10 T HA 0.504 4.854 4.350 0.000 0.000 0.291 10 T C -0.140 174.562 174.700 0.003 0.000 0.954 10 T CA -0.231 61.891 62.100 0.037 0.000 1.045 10 T CB 1.354 70.282 68.868 0.100 0.000 0.917 10 T HN 0.377 nan 8.240 nan 0.000 0.484 11 V N 3.499 123.424 119.914 0.018 0.000 2.350 11 V HA 0.751 4.872 4.120 0.000 0.000 0.285 11 V C -0.053 176.054 176.094 0.023 0.000 1.014 11 V CA -0.515 61.790 62.300 0.009 0.000 0.831 11 V CB 1.142 32.969 31.823 0.007 0.000 1.000 11 V HN 0.950 nan 8.190 nan 0.000 0.433 12 S N 2.868 118.578 115.700 0.018 0.000 2.551 12 S HA 0.189 4.659 4.470 0.000 0.000 0.325 12 S C 0.218 174.822 174.600 0.007 0.000 0.963 12 S CA -0.597 57.621 58.200 0.031 0.000 0.876 12 S CB 1.357 64.600 63.200 0.072 0.000 1.132 12 S HN 0.676 nan 8.310 nan 0.000 0.458 13 D N 3.374 123.770 120.400 -0.006 0.000 2.126 13 D HA -0.121 4.520 4.640 0.000 0.000 0.190 13 D C 1.892 178.150 176.300 -0.070 0.000 1.001 13 D CA 1.594 55.574 54.000 -0.034 0.000 0.841 13 D CB 0.017 40.797 40.800 -0.034 0.000 0.949 13 D HN 0.607 nan 8.370 nan 0.000 0.446 14 R N 0.140 120.576 120.500 -0.106 0.000 2.075 14 R HA 0.048 4.388 4.340 0.000 0.000 0.232 14 R C 2.259 178.443 176.300 -0.194 0.000 1.126 14 R CA 1.116 57.053 56.100 -0.272 0.000 0.963 14 R CB -0.188 29.755 30.300 -0.596 0.000 0.858 14 R HN 0.100 nan 8.270 nan 0.000 0.435 15 A N -0.306 122.504 122.820 -0.017 0.000 2.015 15 A HA -0.101 4.219 4.320 0.000 0.000 0.219 15 A C 2.079 179.674 177.584 0.019 0.000 1.163 15 A CA 1.478 53.553 52.037 0.064 0.000 0.646 15 A CB -0.276 18.805 19.000 0.135 0.000 0.806 15 A HN 0.247 nan 8.150 nan 0.000 0.448 16 S N -0.708 114.985 115.700 -0.012 0.000 2.425 16 S HA 0.155 4.625 4.470 0.000 0.000 0.225 16 S C 2.042 176.624 174.600 -0.031 0.000 1.024 16 S CA 0.893 59.080 58.200 -0.022 0.000 0.951 16 S CB -0.321 62.861 63.200 -0.030 0.000 0.796 16 S HN 0.743 nan 8.310 nan 0.000 0.498 17 A N 0.433 123.223 122.820 -0.050 0.000 2.186 17 A HA 0.258 4.578 4.320 0.000 0.000 0.219 17 A C 1.755 179.313 177.584 -0.043 0.000 1.159 17 A CA 1.322 53.325 52.037 -0.056 0.000 0.680 17 A CB -1.278 17.668 19.000 -0.089 0.000 0.787 17 A HN 1.279 nan 8.150 nan 0.000 0.467 18 G N -1.521 107.262 108.800 -0.028 0.000 2.160 18 G HA2 -0.299 3.661 3.960 0.000 0.000 0.251 18 G HA3 -0.299 3.661 3.960 0.000 0.000 0.251 18 G C 0.691 175.579 174.900 -0.020 0.000 1.008 18 G CA 0.628 45.724 45.100 -0.007 0.000 0.724 18 G HN 0.455 nan 8.290 nan 0.000 0.514 19 I N -0.804 119.722 120.570 -0.073 0.000 2.201 19 I HA 0.123 4.293 4.170 0.000 0.000 0.233 19 I C 1.417 177.524 176.117 -0.017 0.000 1.067 19 I CA 0.575 61.800 61.300 -0.124 0.000 1.354 19 I CB -0.250 37.567 38.000 -0.305 0.000 1.108 19 I HN 0.107 nan 8.210 nan 0.000 0.411 20 Y N 2.097 122.404 120.300 0.012 0.000 2.336 20 Y HA 0.159 4.709 4.550 0.000 0.000 0.331 20 Y C 0.481 176.392 175.900 0.018 0.000 1.211 20 Y CA -1.141 56.966 58.100 0.013 0.000 1.346 20 Y CB -0.235 38.233 38.460 0.013 0.000 1.271 20 Y HN 0.146 nan 8.280 nan 0.000 0.538 21 E N 0.915 121.231 120.200 0.194 0.000 2.398 21 E HA -0.037 4.313 4.350 0.000 0.000 0.263 21 E C -0.658 176.014 176.600 0.119 0.000 1.046 21 E CA -0.140 56.331 56.400 0.118 0.000 0.908 21 E CB 0.387 30.125 29.700 0.065 0.000 0.963 21 E HN 0.409 nan 8.360 nan 0.000 0.431 22 D N 3.436 123.899 120.400 0.106 0.000 2.558 22 D HA 0.018 4.658 4.640 0.000 0.000 0.221 22 D C 0.955 177.285 176.300 0.049 0.000 1.143 22 D CA -0.107 53.957 54.000 0.108 0.000 1.010 22 D CB -0.274 40.630 40.800 0.173 0.000 1.068 22 D HN 0.490 nan 8.370 nan 0.000 0.511 23 I N -0.698 119.884 120.570 0.020 0.000 2.454 23 I HA -0.177 3.993 4.170 0.000 0.000 0.254 23 I C 1.522 177.633 176.117 -0.011 0.000 1.156 23 I CA 0.591 61.883 61.300 -0.012 0.000 1.433 23 I CB -0.144 37.834 38.000 -0.037 0.000 1.082 23 I HN 0.013 nan 8.210 nan 0.000 0.432 24 S N 1.873 117.581 115.700 0.012 0.000 2.345 24 S HA 0.001 4.471 4.470 0.000 0.000 0.219 24 S C 2.114 176.733 174.600 0.032 0.000 1.031 24 S CA 1.250 59.460 58.200 0.017 0.000 0.984 24 S CB -0.988 62.232 63.200 0.034 0.000 0.874 24 S HN 0.694 nan 8.310 nan 0.000 0.451 25 G N 1.802 110.650 108.800 0.080 0.000 2.422 25 G HA2 -0.195 3.765 3.960 0.000 0.000 0.218 25 G HA3 -0.195 3.765 3.960 0.000 0.000 0.218 25 G C 1.268 176.150 174.900 -0.030 0.000 1.140 25 G CA 0.854 46.019 45.100 0.108 0.000 0.775 25 G HN 0.470 nan 8.290 nan 0.000 0.545 26 K N 0.675 121.041 120.400 -0.056 0.000 2.009 26 K HA -0.076 4.244 4.320 0.000 0.000 0.210 26 K C 2.772 179.329 176.600 -0.071 0.000 1.049 26 K CA 1.506 57.741 56.287 -0.086 0.000 0.929 26 K CB -0.401 32.061 32.500 -0.065 0.000 0.714 26 K HN 0.179 nan 8.250 nan 0.000 0.440 27 A N 1.377 124.163 122.820 -0.058 0.000 1.940 27 A HA -0.147 4.173 4.320 0.000 0.000 0.219 27 A C 2.120 179.647 177.584 -0.094 0.000 1.176 27 A CA 1.639 53.632 52.037 -0.073 0.000 0.631 27 A CB -0.593 18.368 19.000 -0.065 0.000 0.814 27 A HN 0.399 nan 8.150 nan 0.000 0.446 28 I N -0.430 120.101 120.570 -0.065 0.000 2.142 28 I HA -0.275 3.895 4.170 0.000 0.000 0.240 28 I C 2.336 178.409 176.117 -0.074 0.000 1.078 28 I CA 1.592 62.848 61.300 -0.072 0.000 1.343 28 I CB -0.452 37.547 38.000 -0.003 0.000 1.046 28 I HN 0.288 nan 8.210 nan 0.000 0.405 29 I N 0.660 121.220 120.570 -0.016 0.000 2.208 29 I HA -0.311 3.859 4.170 0.000 0.000 0.245 29 I C 2.088 178.226 176.117 0.036 0.000 1.097 29 I CA 1.397 62.739 61.300 0.069 0.000 1.363 29 I CB -0.503 37.504 38.000 0.010 0.000 1.051 29 I HN 0.249 nan 8.210 nan 0.000 0.413 30 D N 0.351 120.721 120.400 -0.050 0.000 2.117 30 D HA -0.122 4.518 4.640 0.000 0.000 0.198 30 D C 2.254 178.464 176.300 -0.149 0.000 0.982 30 D CA 1.472 55.431 54.000 -0.069 0.000 0.828 30 D CB -0.253 40.501 40.800 -0.076 0.000 0.967 30 D HN 0.264 nan 8.370 nan 0.000 0.464 31 T N 1.214 115.610 114.554 -0.264 0.000 2.674 31 T HA -0.085 4.266 4.350 0.000 0.000 0.265 31 T C 2.214 176.422 174.700 -0.820 0.000 1.039 31 T CA 0.614 62.383 62.100 -0.551 0.000 1.150 31 T CB -0.392 68.127 68.868 -0.583 0.000 0.864 31 T HN 0.127 nan 8.240 nan 0.000 0.427 32 L N 1.080 121.930 121.223 -0.622 0.000 2.127 32 L HA -0.137 4.203 4.340 0.000 0.000 0.211 32 L C 2.590 179.287 176.870 -0.289 0.000 1.089 32 L CA 0.961 55.425 54.840 -0.626 0.000 0.757 32 L CB -0.603 41.046 42.059 -0.683 0.000 0.899 32 L HN 0.234 nan 8.230 nan 0.000 0.434 33 N N 0.116 118.831 118.700 0.025 0.000 2.142 33 N HA -0.172 4.568 4.740 0.000 0.000 0.186 33 N C 1.450 177.008 175.510 0.080 0.000 1.023 33 N CA 1.195 54.373 53.050 0.215 0.000 0.852 33 N CB -0.078 38.521 38.487 0.186 0.000 0.998 33 N HN 0.197 nan 8.380 nan 0.000 0.424 34 D N -0.789 119.590 120.400 -0.035 0.000 2.178 34 D HA -0.155 4.485 4.640 0.000 0.000 0.201 34 D C 1.475 177.847 176.300 0.119 0.000 0.980 34 D CA 0.851 54.857 54.000 0.011 0.000 0.842 34 D CB -0.182 40.596 40.800 -0.037 0.000 0.948 34 D HN 0.338 nan 8.370 nan 0.000 0.472 35 Y N 0.433 120.642 120.300 -0.152 0.000 2.153 35 Y HA 0.116 4.666 4.550 0.000 0.000 0.289 35 Y C 1.250 177.084 175.900 -0.111 0.000 1.127 35 Y CA 0.202 58.173 58.100 -0.215 0.000 1.131 35 Y CB -0.716 37.410 38.460 -0.558 0.000 0.995 35 Y HN -0.105 nan 8.280 nan 0.000 0.505 36 L N 0.835 122.096 121.223 0.062 0.000 2.276 36 L HA 0.181 4.521 4.340 0.000 0.000 0.286 36 L C 1.372 178.334 176.870 0.153 0.000 1.061 36 L CA -0.001 54.874 54.840 0.060 0.000 0.807 36 L CB 1.397 43.370 42.059 -0.143 0.000 1.177 36 L HN 0.112 nan 8.230 nan 0.000 0.429 37 T N -2.743 111.894 114.554 0.140 0.000 3.044 37 T HA 0.017 4.367 4.350 0.000 0.000 0.255 37 T C 1.021 175.822 174.700 0.167 0.000 1.073 37 T CA 0.237 62.424 62.100 0.144 0.000 1.125 37 T CB 0.051 68.985 68.868 0.110 0.000 0.908 37 T HN 0.596 nan 8.240 nan 0.000 0.480 38 S N 1.331 117.138 115.700 0.178 0.000 2.580 38 S HA 0.211 4.681 4.470 0.000 0.000 0.266 38 S C 0.021 174.780 174.600 0.264 0.000 1.354 38 S CA -0.706 57.611 58.200 0.194 0.000 1.008 38 S CB 0.543 63.852 63.200 0.182 0.000 0.898 38 S HN 0.492 nan 8.310 nan 0.000 0.555 39 E N 1.615 121.945 120.200 0.215 0.000 2.384 39 E HA 0.364 4.714 4.350 0.000 0.000 0.266 39 E C -0.379 176.420 176.600 0.331 0.000 1.012 39 E CA -0.305 56.219 56.400 0.206 0.000 0.901 39 E CB 0.357 30.127 29.700 0.117 0.000 0.967 39 E HN 0.641 nan 8.360 nan 0.000 0.435 40 W N 3.006 124.334 121.300 0.047 0.000 3.074 40 W HA 0.526 5.186 4.660 0.000 0.000 0.332 40 W C -1.454 175.086 176.519 0.036 0.000 1.253 40 W CA -0.866 56.508 57.345 0.048 0.000 1.180 40 W CB 0.598 30.094 29.460 0.061 0.000 1.445 40 W HN 0.556 nan 8.180 nan 0.000 0.573 41 E N 3.229 123.491 120.200 0.102 0.000 2.216 41 E HA 0.353 4.703 4.350 0.000 0.000 0.260 41 E C -2.442 174.179 176.600 0.035 0.000 0.880 41 E CA -2.344 53.991 56.400 -0.109 0.000 0.765 41 E CB 2.637 32.326 29.700 -0.018 0.000 1.174 41 E HN -0.059 nan 8.360 nan 0.000 0.417 42 P HA 0.151 nan 4.420 nan 0.000 0.276 42 P C -0.414 176.948 177.300 0.102 0.000 1.253 42 P CA -0.149 63.009 63.100 0.096 0.000 0.766 42 P CB 0.344 32.023 31.700 -0.036 0.000 0.845 43 I N 4.940 125.607 120.570 0.163 0.000 2.306 43 I HA 0.253 4.423 4.170 0.000 0.000 0.288 43 I C -0.086 176.141 176.117 0.185 0.000 1.036 43 I CA -0.849 60.531 61.300 0.134 0.000 1.221 43 I CB -0.061 37.996 38.000 0.096 0.000 1.385 43 I HN 0.362 nan 8.210 nan 0.000 0.472 44 Y N 6.413 126.734 120.300 0.034 0.000 2.409 44 Y HA 0.613 5.163 4.550 0.000 0.000 0.339 44 Y C -0.519 175.394 175.900 0.022 0.000 1.033 44 Y CA -0.701 57.419 58.100 0.033 0.000 1.094 44 Y CB 1.720 40.196 38.460 0.027 0.000 1.210 44 Y HN 0.652 nan 8.280 nan 0.000 0.456 45 Q N 3.514 122.890 119.800 -0.708 0.000 2.353 45 Q HA 0.673 5.013 4.340 0.000 0.000 0.275 45 Q C -2.266 173.330 176.000 -0.673 0.000 1.029 45 Q CA -0.772 54.649 55.803 -0.636 0.000 0.848 45 Q CB 2.243 30.827 28.738 -0.257 0.000 1.390 45 Q HN 0.618 nan 8.270 nan 0.000 0.401 46 V N 5.082 124.699 119.914 -0.495 0.000 2.417 46 V HA 0.684 4.804 4.120 0.000 0.000 0.291 46 V C -0.211 175.803 176.094 -0.134 0.000 1.024 46 V CA -0.527 61.628 62.300 -0.242 0.000 0.861 46 V CB 0.980 32.726 31.823 -0.128 0.000 0.985 46 V HN 0.760 nan 8.190 nan 0.000 0.436 47 I N 2.565 123.085 120.570 -0.083 0.000 2.865 47 I HA 0.743 4.913 4.170 0.000 0.000 0.302 47 I C -2.803 173.294 176.117 -0.033 0.000 1.140 47 I CA -2.642 58.623 61.300 -0.058 0.000 1.021 47 I CB 2.762 40.727 38.000 -0.057 0.000 1.233 47 I HN 0.353 nan 8.210 nan 0.000 0.427 48 P HA 0.006 nan 4.420 nan 0.000 0.271 48 P C -0.723 176.568 177.300 -0.014 0.000 1.233 48 P CA 0.048 63.135 63.100 -0.021 0.000 0.789 48 P CB 0.467 32.153 31.700 -0.023 0.000 0.951 49 D N 1.664 122.058 120.400 -0.009 0.000 2.662 49 D HA 0.046 4.686 4.640 0.000 0.000 0.228 49 D C 0.022 176.318 176.300 -0.007 0.000 1.093 49 D CA 0.930 54.927 54.000 -0.005 0.000 1.075 49 D CB -0.187 40.613 40.800 -0.000 0.000 1.122 49 D HN 0.202 nan 8.370 nan 0.000 0.475 50 E N 0.870 121.064 120.200 -0.010 0.000 2.216 50 E HA 0.061 4.411 4.350 0.000 0.000 0.260 50 E C 0.772 177.366 176.600 -0.010 0.000 0.880 50 E CA -0.397 55.997 56.400 -0.010 0.000 0.765 50 E CB 2.051 31.743 29.700 -0.013 0.000 1.174 50 E HN 0.229 nan 8.360 nan 0.000 0.417 51 Q N 2.422 122.218 119.800 -0.007 0.000 2.061 51 Q HA -0.200 4.140 4.340 0.000 0.000 0.204 51 Q C 0.585 176.579 176.000 -0.009 0.000 0.984 51 Q CA 1.763 57.562 55.803 -0.007 0.000 0.846 51 Q CB 0.329 29.064 28.738 -0.005 0.000 0.902 51 Q HN 0.439 nan 8.270 nan 0.000 0.421 52 D N -0.367 120.028 120.400 -0.009 0.000 2.123 52 D HA -0.161 4.479 4.640 0.000 0.000 0.196 52 D C 1.985 178.278 176.300 -0.012 0.000 0.992 52 D CA 1.418 55.412 54.000 -0.010 0.000 0.833 52 D CB -0.223 40.571 40.800 -0.009 0.000 0.954 52 D HN 0.180 nan 8.370 nan 0.000 0.455 53 V N 1.551 121.457 119.914 -0.014 0.000 2.295 53 V HA -0.235 3.885 4.120 0.000 0.000 0.246 53 V C 2.599 178.682 176.094 -0.019 0.000 1.049 53 V CA 1.186 63.475 62.300 -0.018 0.000 1.024 53 V CB -0.542 31.269 31.823 -0.020 0.000 0.648 53 V HN 0.163 nan 8.190 nan 0.000 0.447 54 I N 0.147 120.707 120.570 -0.017 0.000 2.127 54 I HA -0.285 3.885 4.170 0.000 0.000 0.241 54 I C 2.619 178.727 176.117 -0.015 0.000 1.075 54 I CA 1.964 63.255 61.300 -0.016 0.000 1.334 54 I CB -0.621 37.371 38.000 -0.012 0.000 1.040 54 I HN 0.357 nan 8.210 nan 0.000 0.405 55 E N 0.361 120.554 120.200 -0.013 0.000 2.085 55 E HA -0.202 4.148 4.350 0.000 0.000 0.194 55 E C 2.216 178.809 176.600 -0.012 0.000 0.994 55 E CA 1.906 58.299 56.400 -0.012 0.000 0.801 55 E CB -0.253 29.441 29.700 -0.010 0.000 0.743 55 E HN 0.466 nan 8.360 nan 0.000 0.453 56 T N 0.107 114.653 114.554 -0.013 0.000 2.720 56 T HA -0.192 4.158 4.350 0.000 0.000 0.268 56 T C 2.136 176.828 174.700 -0.014 0.000 1.037 56 T CA 1.900 63.992 62.100 -0.013 0.000 1.144 56 T CB -0.386 68.474 68.868 -0.014 0.000 0.864 56 T HN 0.336 nan 8.240 nan 0.000 0.444 57 T N 1.096 115.639 114.554 -0.018 0.000 2.942 57 T HA 0.085 4.436 4.350 0.000 0.000 0.265 57 T C 2.030 176.721 174.700 -0.014 0.000 1.062 57 T CA 0.547 62.635 62.100 -0.020 0.000 1.139 57 T CB -0.441 68.408 68.868 -0.032 0.000 0.883 57 T HN 0.298 nan 8.240 nan 0.000 0.468 58 L N 0.243 121.459 121.223 -0.013 0.000 2.017 58 L HA 0.009 4.349 4.340 0.000 0.000 0.208 58 L C 2.730 179.596 176.870 -0.007 0.000 1.073 58 L CA 1.500 56.334 54.840 -0.009 0.000 0.745 58 L CB -0.629 41.422 42.059 -0.012 0.000 0.894 58 L HN 0.280 nan 8.230 nan 0.000 0.432 59 I N -0.463 120.102 120.570 -0.008 0.000 2.151 59 I HA -0.276 3.894 4.170 0.000 0.000 0.243 59 I C 1.875 177.990 176.117 -0.003 0.000 1.080 59 I CA 1.060 62.356 61.300 -0.007 0.000 1.339 59 I CB -0.341 37.654 38.000 -0.007 0.000 1.039 59 I HN 0.217 nan 8.210 nan 0.000 0.409 63 D N 0.795 121.197 120.400 0.004 0.000 2.149 63 D HA 0.026 4.667 4.640 0.000 0.000 0.206 63 D C 1.614 177.918 176.300 0.006 0.000 0.967 63 D CA 1.554 55.556 54.000 0.003 0.000 0.848 63 D CB -0.061 40.739 40.800 0.000 0.000 0.998 63 D HN 0.711 nan 8.370 nan 0.000 0.474 64 E N 0.001 120.205 120.200 0.007 0.000 2.364 64 E HA 0.061 4.411 4.350 0.000 0.000 0.196 64 E C 1.223 177.831 176.600 0.013 0.000 0.990 64 E CA 0.298 56.703 56.400 0.009 0.000 0.886 64 E CB 0.212 29.915 29.700 0.006 0.000 0.866 64 E HN 0.306 nan 8.360 nan 0.000 0.493 65 Q N 0.399 120.209 119.800 0.018 0.000 2.217 65 Q HA 0.050 4.390 4.340 0.000 0.000 0.217 65 Q C -0.689 175.330 176.000 0.033 0.000 0.844 65 Q CA -0.147 55.672 55.803 0.025 0.000 0.957 65 Q CB 0.826 29.581 28.738 0.029 0.000 1.127 65 Q HN 0.012 nan 8.270 nan 0.000 0.503 66 D N 0.479 120.895 120.400 0.028 0.000 2.689 66 D HA -0.154 4.486 4.640 0.000 0.000 0.237 66 D C -0.956 175.369 176.300 0.043 0.000 1.148 66 D CA 0.504 54.523 54.000 0.031 0.000 0.656 66 D CB -1.650 39.169 40.800 0.032 0.000 1.050 66 D HN 0.343 nan 8.370 nan 0.000 0.426 67 C N 0.879 120.205 119.300 0.044 0.000 2.627 67 C HA 0.166 4.626 4.460 0.000 0.000 0.404 67 C C 2.623 177.638 174.990 0.041 0.000 1.340 67 C CA -0.411 58.641 59.018 0.057 0.000 1.758 67 C CB -0.609 27.165 27.740 0.056 0.000 2.501 67 C HN 0.730 nan 8.230 nan 0.000 0.588 68 C N 2.683 122.012 119.300 0.049 0.000 2.446 68 C HA 0.252 4.712 4.460 0.000 0.000 0.279 68 C C 0.420 175.418 174.990 0.012 0.000 1.366 68 C CA 0.220 59.254 59.018 0.025 0.000 1.763 68 C CB -1.407 26.350 27.740 0.028 0.000 1.929 68 C HN 0.767 nan 8.230 nan 0.000 0.509 69 L N 0.245 121.487 121.223 0.031 0.000 2.455 69 L HA 0.772 5.112 4.340 0.000 0.000 0.264 69 L C -1.213 175.681 176.870 0.041 0.000 0.968 69 L CA -0.939 53.916 54.840 0.025 0.000 0.827 69 L CB 1.579 43.666 42.059 0.047 0.000 1.317 69 L HN 0.238 nan 8.230 nan 0.000 0.407 70 I N 5.377 125.960 120.570 0.021 0.000 2.436 70 I HA 0.602 4.772 4.170 0.000 0.000 0.289 70 I C -0.628 175.503 176.117 0.024 0.000 1.010 70 I CA -1.023 60.295 61.300 0.031 0.000 1.098 70 I CB 2.078 40.087 38.000 0.015 0.000 1.266 70 I HN 0.465 nan 8.210 nan 0.000 0.434 71 V N 2.467 122.409 119.914 0.047 0.000 2.495 71 V HA 0.825 4.946 4.120 0.000 0.000 0.298 71 V C 0.001 176.122 176.094 0.045 0.000 1.031 71 V CA -0.181 62.145 62.300 0.044 0.000 0.871 71 V CB 1.493 33.351 31.823 0.059 0.000 0.988 71 V HN 0.835 nan 8.190 nan 0.000 0.432 72 T N 1.151 115.724 114.554 0.032 0.000 2.940 72 T HA 0.763 5.113 4.350 0.000 0.000 0.288 72 T C -0.137 174.584 174.700 0.034 0.000 1.033 72 T CA -0.356 61.762 62.100 0.030 0.000 1.033 72 T CB 1.799 70.676 68.868 0.014 0.000 1.079 72 T HN 1.236 nan 8.240 nan 0.000 0.496 73 T N -0.005 114.571 114.554 0.037 0.000 2.971 73 T HA 0.650 5.000 4.350 0.000 0.000 0.304 73 T C -0.040 174.679 174.700 0.033 0.000 1.038 73 T CA 0.821 62.943 62.100 0.035 0.000 1.007 73 T CB 0.319 69.212 68.868 0.042 0.000 1.055 73 T HN 2.051 nan 8.240 nan 0.000 0.451 74 G N 1.980 110.797 108.800 0.028 0.000 2.662 74 G HA2 0.401 4.361 3.960 0.000 0.000 0.686 74 G HA3 0.401 4.361 3.960 0.000 0.000 0.686 74 G C 0.659 175.572 174.900 0.022 0.000 1.271 74 G CA 0.469 45.586 45.100 0.028 0.000 0.816 74 G HN 2.220 nan 8.290 nan 0.000 0.608 75 G N -1.387 107.427 108.800 0.022 0.000 2.136 75 G HA2 0.104 4.064 3.960 0.000 0.000 0.242 75 G HA3 0.104 4.064 3.960 0.000 0.000 0.242 75 G C 1.225 176.134 174.900 0.015 0.000 0.989 75 G CA 1.729 46.839 45.100 0.017 0.000 0.682 75 G HN 2.649 nan 8.290 nan 0.000 0.522 76 T N -2.501 112.063 114.554 0.017 0.000 3.044 76 T HA 0.564 4.914 4.350 0.000 0.000 0.260 76 T C 1.425 176.135 174.700 0.018 0.000 1.019 76 T CA 1.125 63.235 62.100 0.017 0.000 0.921 76 T CB 0.904 69.784 68.868 0.020 0.000 1.053 76 T HN 1.282 nan 8.240 nan 0.000 0.533 77 G N 2.221 111.032 108.800 0.018 0.000 2.525 77 G HA2 0.510 4.470 3.960 0.000 0.000 0.287 77 G HA3 0.510 4.470 3.960 0.000 0.000 0.287 77 G C -1.529 173.381 174.900 0.016 0.000 1.350 77 G CA -1.310 43.800 45.100 0.017 0.000 1.039 77 G HN 0.106 nan 8.290 nan 0.000 0.513 78 P HA 0.165 nan 4.420 nan 0.000 0.249 78 P C 0.649 177.957 177.300 0.013 0.000 1.229 78 P CA 0.364 63.472 63.100 0.014 0.000 0.788 78 P CB 0.131 31.840 31.700 0.014 0.000 1.072 79 A N 0.939 123.767 122.820 0.014 0.000 2.445 79 A HA 0.077 4.397 4.320 0.000 0.000 0.242 79 A C 1.745 179.335 177.584 0.011 0.000 1.075 79 A CA -0.215 51.830 52.037 0.013 0.000 0.777 79 A CB 0.128 19.137 19.000 0.016 0.000 1.013 79 A HN -0.026 nan 8.150 nan 0.000 0.493 80 K N 0.849 121.254 120.400 0.009 0.000 2.044 80 K HA -0.219 4.101 4.320 0.000 0.000 0.210 80 K C 2.007 178.610 176.600 0.006 0.000 1.049 80 K CA 2.097 58.389 56.287 0.007 0.000 0.927 80 K CB -0.146 32.357 32.500 0.006 0.000 0.713 80 K HN 0.831 nan 8.250 nan 0.000 0.443 81 R N 0.103 120.608 120.500 0.007 0.000 2.316 81 R HA -0.009 4.331 4.340 0.000 0.000 0.202 81 R C -0.554 175.751 176.300 0.007 0.000 1.029 81 R CA 0.622 56.725 56.100 0.006 0.000 1.018 81 R CB -0.170 30.133 30.300 0.005 0.000 0.888 81 R HN 0.000 nan 8.270 nan 0.000 0.471 82 D N 2.113 122.519 120.400 0.010 0.000 2.359 82 D HA 0.050 4.690 4.640 0.000 0.000 0.250 82 D C 0.577 176.882 176.300 0.008 0.000 1.264 82 D CA 0.113 54.120 54.000 0.011 0.000 0.911 82 D CB 1.691 42.500 40.800 0.014 0.000 1.056 82 D HN 0.177 nan 8.370 nan 0.000 0.499 83 V N -0.182 119.736 119.914 0.006 0.000 3.199 83 V HA 0.105 4.225 4.120 0.000 0.000 0.331 83 V C 1.488 177.583 176.094 0.002 0.000 1.446 83 V CA -0.371 61.931 62.300 0.004 0.000 1.120 83 V CB 0.290 32.114 31.823 0.001 0.000 1.051 83 V HN 0.229 nan 8.190 nan 0.000 0.495 84 T N 2.301 116.857 114.554 0.004 0.000 2.746 84 T HA -0.032 4.318 4.350 0.000 0.000 0.267 84 T C -0.271 174.429 174.700 0.000 0.000 1.039 84 T CA 2.647 64.748 62.100 0.002 0.000 1.142 84 T CB -0.869 68.003 68.868 0.006 0.000 0.866 84 T HN 0.537 nan 8.240 nan 0.000 0.444 85 P HA 0.025 nan 4.420 nan 0.000 0.216 85 P C 1.253 178.552 177.300 -0.001 0.000 1.153 85 P CA 0.993 64.094 63.100 0.002 0.000 0.844 85 P CB -0.020 31.685 31.700 0.008 0.000 0.787 86 E N 0.102 120.303 120.200 0.001 0.000 2.085 86 E HA -0.164 4.186 4.350 0.000 0.000 0.194 86 E C 2.164 178.762 176.600 -0.004 0.000 0.994 86 E CA 1.705 58.105 56.400 -0.001 0.000 0.801 86 E CB -1.105 28.595 29.700 0.000 0.000 0.743 86 E HN 0.152 nan 8.360 nan 0.000 0.453 87 A N 0.302 123.119 122.820 -0.005 0.000 1.898 87 A HA -0.186 4.134 4.320 0.000 0.000 0.216 87 A C 2.365 179.943 177.584 -0.011 0.000 1.181 87 A CA 1.972 54.004 52.037 -0.008 0.000 0.620 87 A CB -1.003 17.993 19.000 -0.008 0.000 0.819 87 A HN 0.262 nan 8.150 nan 0.000 0.442 88 T N -0.026 114.521 114.554 -0.012 0.000 2.720 88 T HA -0.166 4.184 4.350 0.000 0.000 0.268 88 T C 1.781 176.470 174.700 -0.019 0.000 1.037 88 T CA 1.835 63.924 62.100 -0.019 0.000 1.144 88 T CB -0.273 68.582 68.868 -0.022 0.000 0.864 88 T HN 0.651 nan 8.240 nan 0.000 0.444 89 E N 0.876 121.068 120.200 -0.014 0.000 2.077 89 E HA -0.041 4.309 4.350 0.000 0.000 0.193 89 E C 2.471 179.065 176.600 -0.011 0.000 0.989 89 E CA 1.057 57.450 56.400 -0.011 0.000 0.800 89 E CB -0.254 29.442 29.700 -0.005 0.000 0.746 89 E HN 0.485 nan 8.360 nan 0.000 0.452 90 A N 0.572 123.386 122.820 -0.009 0.000 1.930 90 A HA -0.136 4.184 4.320 0.000 0.000 0.217 90 A C 2.378 179.956 177.584 -0.010 0.000 1.175 90 A CA 1.614 53.646 52.037 -0.008 0.000 0.627 90 A CB -0.532 18.463 19.000 -0.007 0.000 0.815 90 A HN 0.269 nan 8.150 nan 0.000 0.443 91 V N -3.783 116.124 119.914 -0.013 0.000 3.506 91 V HA 0.157 4.277 4.120 0.000 0.000 0.263 91 V C 0.809 176.893 176.094 -0.017 0.000 1.203 91 V CA -0.214 62.077 62.300 -0.014 0.000 1.133 91 V CB -1.432 30.383 31.823 -0.014 0.000 0.802 91 V HN 0.411 nan 8.190 nan 0.000 0.459 92 C N 2.841 122.129 119.300 -0.020 0.000 2.466 92 C HA 0.480 4.940 4.460 0.000 0.000 0.379 92 C C 1.628 176.607 174.990 -0.018 0.000 1.251 92 C CA 0.474 59.477 59.018 -0.024 0.000 2.263 92 C CB 0.949 28.669 27.740 -0.033 0.000 2.511 92 C HN 0.810 nan 8.230 nan 0.000 0.573 93 D N 0.464 120.853 120.400 -0.018 0.000 2.327 93 D HA 0.046 4.686 4.640 0.000 0.000 0.205 93 D C 0.780 177.072 176.300 -0.012 0.000 0.989 93 D CA 0.307 54.300 54.000 -0.013 0.000 0.873 93 D CB 0.266 41.059 40.800 -0.012 0.000 0.955 93 D HN 0.713 nan 8.370 nan 0.000 0.515 98 G N 0.218 109.101 108.800 0.138 0.000 2.448 98 G HA2 -0.148 3.812 3.960 0.000 0.000 0.219 98 G HA3 -0.148 3.812 3.960 0.000 0.000 0.219 98 G C 1.219 176.131 174.900 0.020 0.000 1.127 98 G CA 0.826 45.955 45.100 0.048 0.000 0.766 98 G HN 0.198 nan 8.290 nan 0.000 0.552 99 F N 1.396 121.353 119.950 0.012 0.000 2.098 99 F HA 0.104 4.631 4.527 0.000 0.000 0.294 99 F C 2.891 178.703 175.800 0.020 0.000 1.107 99 F CA 1.122 59.132 58.000 0.017 0.000 1.234 99 F CB -0.759 38.251 39.000 0.017 0.000 1.002 99 F HN 0.158 nan 8.300 nan 0.000 0.472 100 G N -0.516 108.414 108.800 0.217 0.000 2.418 100 G HA2 -0.217 3.743 3.960 0.000 0.000 0.217 100 G HA3 -0.217 3.743 3.960 0.000 0.000 0.217 100 G C 1.530 176.479 174.900 0.082 0.000 1.158 100 G CA 0.886 46.061 45.100 0.124 0.000 0.771 100 G HN 0.346 nan 8.290 nan 0.000 0.545 101 E N -0.420 119.819 120.200 0.066 0.000 2.038 101 E HA 0.003 4.353 4.350 0.000 0.000 0.195 101 E C 1.500 178.113 176.600 0.022 0.000 1.000 101 E CA 0.092 56.513 56.400 0.035 0.000 0.803 101 E CB -0.077 29.635 29.700 0.020 0.000 0.750 101 E HN 0.280 nan 8.360 nan 0.000 0.448 105 A N 1.439 124.286 122.820 0.045 0.000 1.929 105 A HA -0.087 4.233 4.320 0.000 0.000 0.216 105 A C 1.672 179.290 177.584 0.058 0.000 1.176 105 A CA 1.231 53.291 52.037 0.038 0.000 0.628 105 A CB -0.146 18.864 19.000 0.017 0.000 0.816 105 A HN 0.167 nan 8.150 nan 0.000 0.444 106 E N 0.378 120.625 120.200 0.079 0.000 2.072 106 E HA -0.095 4.255 4.350 0.000 0.000 0.191 106 E C 2.270 179.022 176.600 0.254 0.000 0.985 106 E CA 1.403 57.886 56.400 0.137 0.000 0.801 106 E CB -0.528 29.251 29.700 0.131 0.000 0.750 106 E HN 0.540 nan 8.360 nan 0.000 0.452 107 S N 1.165 116.986 115.700 0.201 0.000 2.402 107 S HA -0.044 4.426 4.470 0.000 0.000 0.229 107 S C 2.076 176.844 174.600 0.280 0.000 1.021 107 S CA 0.458 58.807 58.200 0.249 0.000 0.974 107 S CB -0.169 63.093 63.200 0.103 0.000 0.800 107 S HN 0.168 nan 8.310 nan 0.000 0.484 108 L N 1.133 122.449 121.223 0.155 0.000 2.353 108 L HA -0.070 4.270 4.340 0.000 0.000 0.220 108 L C 2.053 178.953 176.870 0.049 0.000 1.133 108 L CA 0.933 55.830 54.840 0.094 0.000 0.798 108 L CB -0.383 41.705 42.059 0.048 0.000 0.922 108 L HN 0.234 nan 8.230 nan 0.000 0.445 109 K N -0.790 119.621 120.400 0.019 0.000 2.362 109 K HA -0.100 4.220 4.320 0.000 0.000 0.200 109 K C 1.415 177.780 176.600 -0.390 0.000 1.046 109 K CA 1.161 57.315 56.287 -0.222 0.000 0.952 109 K CB 0.016 32.292 32.500 -0.373 0.000 0.753 109 K HN 0.224 nan 8.250 nan 0.000 0.466 110 F N -0.393 119.558 119.950 0.002 0.000 2.490 110 F HA 0.067 4.594 4.527 0.000 0.000 0.280 110 F C 0.691 176.492 175.800 0.002 0.000 1.030 110 F CA -0.502 57.500 58.000 0.002 0.000 1.367 110 F CB 0.617 39.619 39.000 0.004 0.000 1.131 110 F HN -0.263 nan 8.300 nan 0.000 0.632 111 V N -2.669 117.363 119.914 0.198 0.000 2.777 111 V HA 0.431 4.551 4.120 0.000 0.000 0.306 111 V C -2.408 173.733 176.094 0.078 0.000 1.112 111 V CA -1.637 60.731 62.300 0.113 0.000 0.917 111 V CB 2.028 33.913 31.823 0.104 0.000 1.018 111 V HN -0.146 nan 8.190 nan 0.000 0.426 112 P HA -0.036 nan 4.420 nan 0.000 0.226 112 P C 1.156 178.477 177.300 0.036 0.000 1.153 112 P CA 1.710 64.832 63.100 0.037 0.000 0.777 112 P CB -0.108 31.607 31.700 0.025 0.000 0.794 113 T N -3.328 111.249 114.554 0.038 0.000 3.148 113 T HA 0.297 4.647 4.350 0.000 0.000 0.253 113 T C 1.853 176.574 174.700 0.034 0.000 1.134 113 T CA 0.497 62.616 62.100 0.032 0.000 1.051 113 T CB -0.584 68.301 68.868 0.027 0.000 0.959 113 T HN -0.007 nan 8.240 nan 0.000 0.525 114 A N 2.835 125.682 122.820 0.045 0.000 1.978 114 A HA -0.014 4.306 4.320 0.000 0.000 0.220 114 A C 2.259 179.866 177.584 0.038 0.000 1.170 114 A CA 1.508 53.574 52.037 0.047 0.000 0.636 114 A CB -0.970 18.071 19.000 0.068 0.000 0.810 114 A HN 0.856 nan 8.150 nan 0.000 0.448 115 I N -2.995 117.595 120.570 0.034 0.000 3.083 115 I HA -0.086 4.084 4.170 0.000 0.000 0.273 115 I C 1.406 177.538 176.117 0.025 0.000 1.297 115 I CA 0.990 62.307 61.300 0.028 0.000 1.452 115 I CB -0.286 37.729 38.000 0.024 0.000 1.078 115 I HN 0.204 nan 8.210 nan 0.000 0.484 116 L N 0.509 121.747 121.223 0.025 0.000 2.509 116 L HA 0.141 4.481 4.340 0.000 0.000 0.222 116 L C 1.410 178.293 176.870 0.022 0.000 1.123 116 L CA 0.004 54.857 54.840 0.021 0.000 0.856 116 L CB -0.273 41.797 42.059 0.020 0.000 0.985 116 L HN 0.243 nan 8.230 nan 0.000 0.456 117 S N 0.419 116.134 115.700 0.025 0.000 2.545 117 S HA 0.225 4.696 4.470 0.000 0.000 0.275 117 S C 0.942 175.559 174.600 0.027 0.000 1.299 117 S CA -0.494 57.721 58.200 0.025 0.000 1.048 117 S CB 0.720 63.937 63.200 0.028 0.000 0.938 117 S HN 0.250 nan 8.310 nan 0.000 0.496 118 R N 2.116 122.631 120.500 0.024 0.000 2.466 118 R HA 0.105 4.446 4.340 0.000 0.000 0.279 118 R C 0.353 176.669 176.300 0.027 0.000 0.976 118 R CA -0.198 55.916 56.100 0.024 0.000 1.081 118 R CB 0.153 30.464 30.300 0.019 0.000 1.215 118 R HN 0.749 nan 8.270 nan 0.000 0.546 119 Q N 0.636 120.455 119.800 0.032 0.000 2.333 119 Q HA 0.038 4.378 4.340 0.000 0.000 0.299 119 Q C -0.185 175.841 176.000 0.043 0.000 1.067 119 Q CA 0.635 56.459 55.803 0.036 0.000 0.943 119 Q CB 0.950 29.715 28.738 0.045 0.000 1.233 119 Q HN -0.138 nan 8.270 nan 0.000 0.401 120 T N -0.070 114.502 114.554 0.031 0.000 2.696 120 T HA 0.778 5.128 4.350 0.000 0.000 0.291 120 T C -1.899 172.793 174.700 -0.012 0.000 1.095 120 T CA -0.085 62.033 62.100 0.030 0.000 1.026 120 T CB 1.842 70.720 68.868 0.018 0.000 1.390 120 T HN 0.918 nan 8.240 nan 0.000 0.513 121 A N -0.255 122.531 122.820 -0.056 0.000 2.572 121 A HA 0.941 5.262 4.320 0.000 0.000 0.295 121 A C -0.228 177.249 177.584 -0.177 0.000 1.072 121 A CA -0.055 51.857 52.037 -0.209 0.000 0.691 121 A CB 1.532 20.212 19.000 -0.534 0.000 1.291 121 A HN 1.441 nan 8.150 nan 0.000 0.404 122 G N -0.555 108.126 108.800 -0.198 0.000 2.600 122 G HA2 0.585 4.545 3.960 0.000 0.000 0.293 122 G HA3 0.585 4.545 3.960 0.000 0.000 0.293 122 G C -1.844 172.979 174.900 -0.128 0.000 1.408 122 G CA -0.697 44.325 45.100 -0.131 0.000 0.782 122 G HN 0.833 nan 8.290 nan 0.000 0.482 123 L N 0.487 121.660 121.223 -0.083 0.000 2.307 123 L HA 0.659 4.999 4.340 0.000 0.000 0.284 123 L C 0.447 177.289 176.870 -0.046 0.000 1.023 123 L CA -0.739 54.061 54.840 -0.067 0.000 0.810 123 L CB 1.918 43.946 42.059 -0.053 0.000 1.231 123 L HN 0.459 nan 8.230 nan 0.000 0.423 124 R N 2.389 122.864 120.500 -0.041 0.000 2.288 124 R HA 0.537 4.877 4.340 0.000 0.000 0.326 124 R C 0.660 176.946 176.300 -0.023 0.000 0.959 124 R CA 0.466 56.549 56.100 -0.028 0.000 0.834 124 R CB 1.095 31.380 30.300 -0.025 0.000 1.157 124 R HN 0.850 nan 8.270 nan 0.000 0.470 125 G N 4.094 112.883 108.800 -0.019 0.000 2.660 125 G HA2 -0.436 3.524 3.960 0.000 0.000 0.321 125 G HA3 -0.436 3.524 3.960 0.000 0.000 0.321 125 G C 0.194 175.082 174.900 -0.021 0.000 1.246 125 G CA 0.720 45.810 45.100 -0.016 0.000 1.000 125 G HN 0.817 nan 8.290 nan 0.000 0.550 126 D N 0.715 121.104 120.400 -0.018 0.000 2.336 126 D HA 0.335 4.976 4.640 0.000 0.000 0.228 126 D C 0.735 177.020 176.300 -0.024 0.000 1.120 126 D CA 0.663 54.650 54.000 -0.022 0.000 0.839 126 D CB -0.006 40.784 40.800 -0.016 0.000 0.932 126 D HN 0.368 nan 8.370 nan 0.000 0.509 127 S N 0.647 116.331 115.700 -0.026 0.000 2.442 127 S HA 0.365 4.835 4.470 0.000 0.000 0.297 127 S C -0.386 174.183 174.600 -0.053 0.000 1.131 127 S CA -0.896 57.287 58.200 -0.029 0.000 1.092 127 S CB 1.593 64.782 63.200 -0.019 0.000 0.998 127 S HN 0.224 nan 8.310 nan 0.000 0.478 128 L N 4.812 125.995 121.223 -0.067 0.000 2.281 128 L HA 0.523 4.864 4.340 0.000 0.000 0.285 128 L C -0.962 175.839 176.870 -0.115 0.000 1.074 128 L CA 0.032 54.801 54.840 -0.119 0.000 0.817 128 L CB -0.079 41.899 42.059 -0.134 0.000 1.168 128 L HN 0.587 nan 8.230 nan 0.000 0.434 129 I N 5.861 126.344 120.570 -0.145 0.000 2.378 129 I HA 0.453 4.624 4.170 0.000 0.000 0.291 129 I C -0.834 175.180 176.117 -0.170 0.000 0.992 129 I CA -0.726 60.505 61.300 -0.114 0.000 1.154 129 I CB 1.749 39.705 38.000 -0.074 0.000 1.315 129 I HN 0.247 nan 8.210 nan 0.000 0.448 130 V N 5.285 125.128 119.914 -0.118 0.000 2.531 130 V HA 0.324 4.444 4.120 0.000 0.000 0.301 130 V C -0.327 175.754 176.094 -0.022 0.000 1.034 130 V CA -0.875 61.359 62.300 -0.110 0.000 0.865 130 V CB 1.725 33.501 31.823 -0.078 0.000 0.995 130 V HN 0.702 nan 8.190 nan 0.000 0.424 131 N N 4.575 123.270 118.700 -0.008 0.000 2.499 131 N HA 0.697 5.437 4.740 0.000 0.000 0.281 131 N C -1.046 174.488 175.510 0.039 0.000 1.098 131 N CA -0.539 52.520 53.050 0.016 0.000 0.979 131 N CB 1.339 39.834 38.487 0.014 0.000 1.121 131 N HN 0.513 nan 8.380 nan 0.000 0.466 132 L N 2.139 123.384 121.223 0.036 0.000 2.323 132 L HA 0.647 4.987 4.340 0.000 0.000 0.265 132 L C -2.188 174.697 176.870 0.025 0.000 1.012 132 L CA -2.163 52.699 54.840 0.037 0.000 0.820 132 L CB 1.949 44.030 42.059 0.036 0.000 1.334 132 L HN 0.341 nan 8.230 nan 0.000 0.427 133 P HA 0.122 nan 4.420 nan 0.000 0.279 133 P C 0.376 177.679 177.300 0.004 0.000 1.282 133 P CA -0.321 62.784 63.100 0.009 0.000 0.788 133 P CB 0.727 32.426 31.700 -0.000 0.000 1.139 134 G N -0.202 108.599 108.800 0.003 0.000 2.403 134 G HA2 -0.124 3.837 3.960 0.000 0.000 0.216 134 G HA3 -0.124 3.837 3.960 0.000 0.000 0.216 134 G C 0.540 175.430 174.900 -0.016 0.000 1.154 134 G CA 0.439 45.541 45.100 0.003 0.000 0.784 134 G HN 0.391 nan 8.290 nan 0.000 0.538 135 K N 1.085 121.467 120.400 -0.031 0.000 2.379 135 K HA 0.225 4.545 4.320 0.000 0.000 0.284 135 K C -1.421 175.144 176.600 -0.059 0.000 1.044 135 K CA -1.510 54.747 56.287 -0.050 0.000 0.974 135 K CB 1.741 34.206 32.500 -0.058 0.000 0.962 135 K HN -0.082 nan 8.250 nan 0.000 0.474 136 P HA -0.306 nan 4.420 nan 0.000 0.216 136 P C 0.796 178.046 177.300 -0.084 0.000 1.157 136 P CA 1.465 64.527 63.100 -0.065 0.000 0.880 136 P CB 0.218 31.882 31.700 -0.060 0.000 0.791 137 K N -0.338 120.003 120.400 -0.098 0.000 2.032 137 K HA -0.123 4.197 4.320 0.000 0.000 0.209 137 K C 2.050 178.530 176.600 -0.200 0.000 1.048 137 K CA 2.032 58.235 56.287 -0.139 0.000 0.927 137 K CB -0.414 32.000 32.500 -0.143 0.000 0.712 137 K HN 0.031 nan 8.250 nan 0.000 0.441 138 S N 1.338 116.928 115.700 -0.183 0.000 2.368 138 S HA -0.136 4.334 4.470 0.000 0.000 0.225 138 S C 1.968 176.505 174.600 -0.105 0.000 1.030 138 S CA 1.425 59.520 58.200 -0.175 0.000 0.999 138 S CB -0.349 62.781 63.200 -0.117 0.000 0.844 138 S HN 0.281 nan 8.310 nan 0.000 0.459 139 I N 1.373 121.899 120.570 -0.074 0.000 2.087 139 I HA -0.286 3.884 4.170 0.000 0.000 0.240 139 I C 2.816 178.904 176.117 -0.047 0.000 1.054 139 I CA 1.572 62.844 61.300 -0.046 0.000 1.311 139 I CB -0.297 37.676 38.000 -0.044 0.000 1.024 139 I HN 0.187 nan 8.210 nan 0.000 0.402 140 R N 1.104 121.561 120.500 -0.072 0.000 2.081 140 R HA -0.173 4.167 4.340 0.000 0.000 0.235 140 R C 2.082 178.372 176.300 -0.017 0.000 1.131 140 R CA 1.579 57.645 56.100 -0.057 0.000 0.960 140 R CB -0.467 29.792 30.300 -0.069 0.000 0.856 140 R HN 0.266 nan 8.270 nan 0.000 0.436 141 E N -0.306 119.851 120.200 -0.072 0.000 2.072 141 E HA -0.132 4.218 4.350 0.000 0.000 0.191 141 E C 2.148 178.757 176.600 0.014 0.000 0.985 141 E CA 1.385 57.751 56.400 -0.056 0.000 0.801 141 E CB -0.604 28.951 29.700 -0.240 0.000 0.750 141 E HN 0.351 nan 8.360 nan 0.000 0.452 142 C N 0.495 119.800 119.300 0.009 0.000 2.453 142 C HA -0.044 4.416 4.460 0.000 0.000 0.277 142 C C 2.855 177.915 174.990 0.117 0.000 1.262 142 C CA 0.272 59.327 59.018 0.061 0.000 1.718 142 C CB -1.123 26.652 27.740 0.058 0.000 2.031 142 C HN 0.361 nan 8.230 nan 0.000 0.480 143 L N 0.686 121.986 121.223 0.129 0.000 2.046 143 L HA -0.166 4.174 4.340 0.000 0.000 0.208 143 L C 2.320 179.365 176.870 0.291 0.000 1.077 143 L CA 1.470 56.450 54.840 0.234 0.000 0.747 143 L CB -0.715 41.450 42.059 0.176 0.000 0.896 143 L HN 0.333 nan 8.230 nan 0.000 0.432 144 D N 0.097 120.630 120.400 0.222 0.000 2.117 144 D HA -0.169 4.471 4.640 0.000 0.000 0.197 144 D C 2.205 178.570 176.300 0.108 0.000 0.987 144 D CA 1.507 55.611 54.000 0.175 0.000 0.829 144 D CB -0.002 40.877 40.800 0.132 0.000 0.961 144 D HN 0.327 nan 8.370 nan 0.000 0.460 145 A N 0.092 122.968 122.820 0.093 0.000 1.933 145 A HA -0.085 4.236 4.320 0.000 0.000 0.218 145 A C 2.371 179.961 177.584 0.010 0.000 1.175 145 A CA 1.170 53.233 52.037 0.045 0.000 0.628 145 A CB -0.188 18.839 19.000 0.044 0.000 0.814 145 A HN 0.192 nan 8.150 nan 0.000 0.444 146 V N -2.621 117.331 119.914 0.062 0.000 3.455 146 V HA 0.080 4.200 4.120 0.000 0.000 0.250 146 V C 1.858 177.995 176.094 0.072 0.000 1.230 146 V CA 0.494 62.798 62.300 0.008 0.000 1.105 146 V CB -0.218 31.677 31.823 0.119 0.000 0.850 146 V HN 0.551 nan 8.190 nan 0.000 0.461 147 F N 2.429 122.393 119.950 0.024 0.000 2.134 147 F HA -0.057 4.470 4.527 0.000 0.000 0.299 147 F C -0.329 175.430 175.800 -0.068 0.000 1.097 147 F CA 1.773 59.771 58.000 -0.004 0.000 1.264 147 F CB -1.226 37.740 39.000 -0.057 0.000 1.001 147 F HN 0.245 nan 8.300 nan 0.000 0.479 148 P HA -0.224 nan 4.420 nan 0.000 0.219 148 P C 0.720 177.963 177.300 -0.095 0.000 1.145 148 P CA 2.145 65.204 63.100 -0.069 0.000 0.813 148 P CB -0.239 31.439 31.700 -0.036 0.000 0.771 149 A N -2.524 120.220 122.820 -0.126 0.000 2.343 149 A HA 0.180 4.500 4.320 0.000 0.000 0.223 149 A C 1.868 179.417 177.584 -0.059 0.000 1.214 149 A CA -0.077 51.929 52.037 -0.051 0.000 0.900 149 A CB -0.730 18.220 19.000 -0.083 0.000 0.942 149 A HN 0.071 nan 8.150 nan 0.000 0.507 150 I N 0.440 120.864 120.570 -0.243 0.000 2.233 150 I HA -0.087 4.084 4.170 0.000 0.000 0.243 150 I C -0.705 175.248 176.117 -0.273 0.000 1.093 150 I CA 0.959 62.104 61.300 -0.258 0.000 1.380 150 I CB -0.727 36.992 38.000 -0.468 0.000 1.067 150 I HN 0.162 nan 8.210 nan 0.000 0.413 151 P HA -0.233 nan 4.420 nan 0.000 0.215 151 P C 1.559 178.767 177.300 -0.154 0.000 1.157 151 P CA 1.516 64.446 63.100 -0.282 0.000 0.868 151 P CB -0.189 31.322 31.700 -0.316 0.000 0.788 152 Y N -0.187 119.989 120.300 -0.206 0.000 2.207 152 Y HA -0.261 4.289 4.550 0.000 0.000 0.287 152 Y C 2.522 178.377 175.900 -0.075 0.000 1.156 152 Y CA 0.859 58.882 58.100 -0.128 0.000 1.182 152 Y CB -1.202 37.205 38.460 -0.087 0.000 0.979 152 Y HN 0.013 nan 8.280 nan 0.000 0.521 153 C N 0.014 119.256 119.300 -0.097 0.000 2.429 153 C HA -0.188 4.272 4.460 0.000 0.000 0.277 153 C C 2.724 177.620 174.990 -0.157 0.000 1.262 153 C CA 1.444 60.386 59.018 -0.127 0.000 1.733 153 C CB -1.500 26.241 27.740 0.001 0.000 2.010 153 C HN 0.622 nan 8.230 nan 0.000 0.483 154 I N 0.798 121.289 120.570 -0.132 0.000 2.202 154 I HA -0.154 4.016 4.170 0.000 0.000 0.242 154 I C 2.197 178.249 176.117 -0.107 0.000 1.091 154 I CA 1.770 63.008 61.300 -0.104 0.000 1.368 154 I CB -0.657 37.290 38.000 -0.089 0.000 1.058 154 I HN 0.330 nan 8.210 nan 0.000 0.410 155 D N 1.135 121.454 120.400 -0.136 0.000 2.158 155 D HA -0.085 4.555 4.640 0.000 0.000 0.197 155 D C 1.310 177.510 176.300 -0.167 0.000 0.995 155 D CA 0.931 54.869 54.000 -0.103 0.000 0.846 155 D CB -0.239 40.521 40.800 -0.067 0.000 0.941 155 D HN 0.212 nan 8.370 nan 0.000 0.456 159 G N 1.461 110.262 108.800 0.003 0.000 2.531 159 G HA2 0.525 4.485 3.960 0.000 0.000 0.281 159 G HA3 0.525 4.485 3.960 0.000 0.000 0.281 159 G C -2.423 172.504 174.900 0.045 0.000 1.382 159 G CA -1.145 43.965 45.100 0.017 0.000 1.045 159 G HN -0.160 nan 8.290 nan 0.000 0.533 160 P HA 0.050 nan 4.420 nan 0.000 0.266 160 P C -1.025 176.336 177.300 0.101 0.000 1.195 160 P CA 0.019 63.174 63.100 0.092 0.000 0.768 160 P CB 0.282 32.036 31.700 0.089 0.000 0.838 161 Y N 3.513 123.833 120.300 0.033 0.000 2.573 161 Y HA 0.138 4.689 4.550 0.000 0.000 0.346 161 Y C -0.125 175.803 175.900 0.048 0.000 1.198 161 Y CA -0.394 57.726 58.100 0.033 0.000 1.627 161 Y CB -0.467 38.011 38.460 0.030 0.000 1.457 161 Y HN 0.160 nan 8.280 nan 0.000 0.483 162 L N 5.282 126.394 121.223 -0.186 0.000 2.462 162 L HA 0.093 4.433 4.340 0.000 0.000 0.272 162 L C -0.002 176.776 176.870 -0.153 0.000 1.166 162 L CA 0.221 55.006 54.840 -0.092 0.000 0.880 162 L CB 0.447 42.461 42.059 -0.075 0.000 1.142 162 L HN 0.550 nan 8.230 nan 0.000 0.473 163 E N 2.064 122.286 120.200 0.037 0.000 2.195 163 E HA 0.541 4.891 4.350 0.000 0.000 0.271 163 E C -1.144 175.509 176.600 0.088 0.000 0.923 163 E CA -0.639 55.810 56.400 0.082 0.000 0.790 163 E CB 1.700 31.506 29.700 0.177 0.000 1.155 163 E HN 0.508 nan 8.360 nan 0.000 0.402 164 C N 1.451 120.797 119.300 0.077 0.000 2.561 164 C HA 0.309 4.769 4.460 0.000 0.000 0.319 164 C C 0.309 175.338 174.990 0.066 0.000 1.198 164 C CA -0.892 58.172 59.018 0.077 0.000 1.665 164 C CB 0.912 28.692 27.740 0.067 0.000 2.258 164 C HN 0.839 nan 8.230 nan 0.000 0.493 165 N N 1.127 119.869 118.700 0.069 0.000 2.406 165 N HA -0.021 4.719 4.740 0.000 0.000 0.274 165 N C 0.973 176.508 175.510 0.041 0.000 1.249 165 N CA 0.145 53.232 53.050 0.061 0.000 0.951 165 N CB 0.399 38.930 38.487 0.072 0.000 1.241 165 N HN 0.705 nan 8.380 nan 0.000 0.485 166 E N 2.770 122.992 120.200 0.036 0.000 2.268 166 E HA -0.150 4.200 4.350 0.000 0.000 0.195 166 E C 1.659 178.272 176.600 0.022 0.000 0.995 166 E CA 0.861 57.276 56.400 0.025 0.000 0.836 166 E CB 0.105 29.823 29.700 0.029 0.000 0.763 166 E HN 0.784 nan 8.360 nan 0.000 0.491 167 A N -0.183 122.654 122.820 0.029 0.000 2.119 167 A HA -0.063 4.257 4.320 0.000 0.000 0.217 167 A C 2.026 179.629 177.584 0.032 0.000 1.153 167 A CA 0.839 52.892 52.037 0.028 0.000 0.692 167 A CB 0.128 19.146 19.000 0.030 0.000 0.799 167 A HN 0.159 nan 8.150 nan 0.000 0.458 168 V N -1.569 118.368 119.914 0.037 0.000 2.599 168 V HA 0.304 4.424 4.120 0.000 0.000 0.237 168 V C 0.576 176.674 176.094 0.006 0.000 1.081 168 V CA 0.861 63.194 62.300 0.054 0.000 1.107 168 V CB -0.096 31.792 31.823 0.109 0.000 0.808 168 V HN 0.420 nan 8.190 nan 0.000 0.486 169 I N 0.119 120.649 120.570 -0.067 0.000 2.582 169 I HA 0.430 4.600 4.170 0.000 0.000 0.292 169 I C -0.573 175.500 176.117 -0.073 0.000 1.066 169 I CA -0.355 60.844 61.300 -0.169 0.000 1.053 169 I CB 1.900 39.540 38.000 -0.600 0.000 1.241 169 I HN -0.101 nan 8.210 nan 0.000 0.421 170 K N 8.106 128.483 120.400 -0.039 0.000 2.354 170 K HA 0.451 4.771 4.320 0.000 0.000 0.257 170 K C -2.512 174.095 176.600 0.013 0.000 1.062 170 K CA -1.669 54.619 56.287 0.000 0.000 0.971 170 K CB 1.054 33.565 32.500 0.019 0.000 1.305 170 K HN 0.300 nan 8.250 nan 0.000 0.449 171 P HA 0.035 nan 4.420 nan 0.000 0.271 171 P C -0.672 176.648 177.300 0.034 0.000 1.220 171 P CA -0.194 62.896 63.100 -0.017 0.000 0.768 171 P CB 0.195 31.850 31.700 -0.076 0.000 0.848 172 F N 4.544 124.421 119.950 -0.121 0.000 2.404 172 F HA 0.355 4.882 4.527 0.000 0.000 0.358 172 F C 0.479 176.141 175.800 -0.231 0.000 1.120 172 F CA -0.496 57.415 58.000 -0.148 0.000 1.144 172 F CB 0.714 39.628 39.000 -0.144 0.000 1.133 172 F HN 0.147 nan 8.300 nan 0.000 0.495 173 R N 6.639 126.682 120.500 -0.761 0.000 2.310 173 R HA 0.371 4.711 4.340 0.000 0.000 0.316 173 R C -2.101 173.579 176.300 -1.034 0.000 1.004 173 R CA -1.614 53.973 56.100 -0.854 0.000 0.900 173 R CB 0.699 30.799 30.300 -0.334 0.000 1.152 173 R HN 0.512 nan 8.270 nan 0.000 0.513 174 P HA 0.000 nan 4.420 nan 0.000 0.216 174 P CA 0.000 62.693 63.100 -0.678 0.000 0.800 174 P CB 0.000 31.435 31.700 -0.442 0.000 0.726