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 3bs2_1_A DATA FIRST_RESID 2 DATA SEQUENCE QQcDTVSAWQ SLRGPGTGGY YLFKTTEGGK TDcTYVKGSN FNDAAQTATY DATA SEQUENCE TYGNLGSGNQ LTQQTASASI SGNAIVVGTD HSEVLYSDGS TcDVVRLNGQ DATA SEQUENCE IELWIHSSAT SNTGNLNScc TDKFNQEKGS RPEHVVYRST cPNLPA 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 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 175.999 176.000 -0.002 0.000 1.003 2 Q CA 0.000 55.801 55.803 -0.004 0.000 1.022 2 Q CB 0.000 28.738 28.738 0.001 0.000 1.108 3 Q N 1.119 120.926 119.800 0.012 0.000 2.291 3 Q HA 0.073 4.089 4.340 -0.540 0.000 0.205 3 Q C 0.442 176.463 176.000 0.036 0.000 0.970 3 Q CA 1.274 57.092 55.803 0.025 0.000 0.876 3 Q CB -0.208 28.550 28.738 0.034 0.000 0.935 3 Q HN 0.562 nan 8.270 nan 0.000 0.455 4 c N 3.522 122.138 118.600 0.027 0.000 3.349 4 c HA -0.131 4.115 4.570 -0.540 0.000 0.275 4 c C -0.490 173.727 174.090 0.212 0.000 1.322 4 c CA -0.458 55.891 56.329 0.033 0.000 2.261 4 c CB -2.111 40.295 42.510 -0.173 0.000 1.446 4 c HN 0.316 nan 8.230 nan 0.000 0.533 5 D N 1.209 121.730 120.400 0.201 0.000 2.358 5 D HA 0.165 4.481 4.640 -0.540 0.000 0.258 5 D C 0.673 177.106 176.300 0.221 0.000 1.223 5 D CA 0.698 54.806 54.000 0.179 0.000 0.886 5 D CB 0.955 41.814 40.800 0.099 0.000 1.120 5 D HN 0.543 nan 8.370 nan 0.000 0.482 6 T N 0.891 115.538 114.554 0.154 0.000 2.898 6 T HA 0.240 4.266 4.350 -0.540 0.000 0.301 6 T C 0.702 175.331 174.700 -0.119 0.000 1.049 6 T CA -0.781 61.247 62.100 -0.121 0.000 1.095 6 T CB 0.658 69.464 68.868 -0.104 0.000 0.976 6 T HN 0.200 nan 8.240 nan 0.000 0.539 7 V N 3.065 122.852 119.914 -0.213 0.000 3.385 7 V HA 0.613 4.409 4.120 -0.540 0.000 0.301 7 V C 0.757 176.790 176.094 -0.100 0.000 1.082 7 V CA -0.392 61.830 62.300 -0.130 0.000 1.085 7 V CB 0.460 32.196 31.823 -0.146 0.000 1.152 7 V HN 1.079 nan 8.190 nan 0.000 0.465 8 S N 1.193 116.862 115.700 -0.053 0.000 2.608 8 S HA 0.522 4.668 4.470 -0.540 0.000 0.261 8 S C 1.316 175.898 174.600 -0.031 0.000 1.314 8 S CA -0.045 58.146 58.200 -0.015 0.000 0.992 8 S CB 0.905 64.130 63.200 0.043 0.000 0.935 8 S HN 1.792 nan 8.310 nan 0.000 0.564 9 A N 1.168 123.988 122.820 0.000 0.000 1.908 9 A HA -0.070 3.926 4.320 -0.540 0.000 0.218 9 A C 1.903 179.503 177.584 0.026 0.000 1.181 9 A CA 1.370 53.400 52.037 -0.012 0.000 0.627 9 A CB -1.353 17.647 19.000 -0.000 0.000 0.818 9 A HN 1.019 nan 8.150 nan 0.000 0.445 10 W N 0.624 121.871 121.300 -0.088 0.000 2.358 10 W HA -0.225 4.122 4.660 -0.522 0.000 0.303 10 W C 2.027 178.493 176.519 -0.088 0.000 1.208 10 W CA 1.835 59.133 57.345 -0.078 0.000 1.274 10 W CB -0.259 29.166 29.460 -0.060 0.000 1.138 10 W HN 0.501 nan 8.180 nan 0.000 0.515 11 Q N 0.013 119.696 119.800 -0.194 0.000 2.170 11 Q HA -0.213 3.803 4.340 -0.540 0.000 0.203 11 Q C 2.477 178.275 176.000 -0.336 0.000 0.976 11 Q CA 2.054 57.668 55.803 -0.316 0.000 0.858 11 Q CB -0.433 28.217 28.738 -0.146 0.000 0.907 11 Q HN 0.137 nan 8.270 nan 0.000 0.433 12 S N 0.700 116.241 115.700 -0.265 0.000 2.348 12 S HA -0.138 4.008 4.470 -0.540 0.000 0.221 12 S C 1.841 176.231 174.600 -0.349 0.000 1.033 12 S CA 0.854 58.888 58.200 -0.278 0.000 1.010 12 S CB -0.285 62.777 63.200 -0.230 0.000 0.891 12 S HN 0.451 nan 8.310 nan 0.000 0.442 13 L N 1.266 122.292 121.223 -0.329 0.000 1.990 13 L HA -0.141 3.875 4.340 -0.540 0.000 0.213 13 L C 2.844 179.539 176.870 -0.291 0.000 1.072 13 L CA 2.059 56.742 54.840 -0.262 0.000 0.755 13 L CB -0.413 41.521 42.059 -0.209 0.000 0.889 13 L HN 0.357 nan 8.230 nan 0.000 0.432 14 R N -0.355 119.725 120.500 -0.702 0.000 2.090 14 R HA -0.004 4.012 4.340 -0.540 0.000 0.228 14 R C 1.317 177.287 176.300 -0.550 0.000 1.110 14 R CA 0.885 56.424 56.100 -0.936 0.000 0.973 14 R CB -0.297 29.153 30.300 -1.417 0.000 0.869 14 R HN 0.638 nan 8.270 nan 0.000 0.440 15 G N -0.036 108.556 108.800 -0.347 0.000 2.582 15 G HA2 -0.299 3.337 3.960 -0.540 0.000 0.288 15 G HA3 -0.299 3.337 3.960 -0.540 0.000 0.288 15 G C -1.623 173.153 174.900 -0.206 0.000 1.247 15 G CA 0.161 45.197 45.100 -0.107 0.000 0.972 15 G HN 0.323 nan 8.290 nan 0.000 0.557 16 P HA 0.158 nan 4.420 nan 0.000 0.234 16 P C 1.298 178.488 177.300 -0.182 0.000 1.167 16 P CA 2.166 65.141 63.100 -0.207 0.000 0.763 16 P CB -0.180 31.347 31.700 -0.288 0.000 0.835 17 G N -2.065 106.596 108.800 -0.232 0.000 2.157 17 G HA2 -0.191 3.444 3.960 -0.540 0.000 0.248 17 G HA3 -0.191 3.444 3.960 -0.540 0.000 0.248 17 G C 0.224 175.162 174.900 0.063 0.000 0.979 17 G CA 0.311 45.244 45.100 -0.279 0.000 0.650 17 G HN 0.661 nan 8.290 nan 0.000 0.529 18 T N -1.556 113.065 114.554 0.111 0.000 2.843 18 T HA 0.760 4.786 4.350 -0.540 0.000 0.302 18 T C 0.786 175.628 174.700 0.237 0.000 1.232 18 T CA 1.624 63.823 62.100 0.165 0.000 1.009 18 T CB 1.114 70.042 68.868 0.100 0.000 1.254 18 T HN 2.239 nan 8.240 nan 0.000 0.504 19 G N 0.718 109.599 108.800 0.136 0.000 2.598 19 G HA2 0.318 3.954 3.960 -0.540 0.000 0.244 19 G HA3 0.318 3.954 3.960 -0.540 0.000 0.244 19 G C 0.201 175.076 174.900 -0.042 0.000 1.302 19 G CA -0.005 45.087 45.100 -0.013 0.000 0.903 19 G HN 1.723 nan 8.290 nan 0.000 0.575 20 G N -2.916 105.700 108.800 -0.307 0.000 2.706 20 G HA2 0.718 4.353 3.960 -0.540 0.000 0.307 20 G HA3 0.718 4.353 3.960 -0.540 0.000 0.307 20 G C -1.904 172.788 174.900 -0.348 0.000 1.307 20 G CA -0.423 44.598 45.100 -0.132 0.000 0.790 20 G HN 1.066 nan 8.290 nan 0.000 0.503 21 Y N -0.737 119.498 120.300 -0.108 0.000 2.425 21 Y HA 0.588 4.940 4.550 -0.331 0.000 0.344 21 Y C -0.942 175.068 175.900 0.183 0.000 0.969 21 Y CA -0.622 57.525 58.100 0.078 0.000 1.052 21 Y CB 2.411 40.991 38.460 0.200 0.000 1.215 21 Y HN 0.456 nan 8.280 nan 0.000 0.451 22 Y N 2.697 123.212 120.300 0.358 0.000 2.361 22 Y HA 0.367 4.492 4.550 -0.708 0.000 0.332 22 Y C -0.265 175.749 175.900 0.189 0.000 1.101 22 Y CA -1.003 57.279 58.100 0.303 0.000 1.137 22 Y CB 1.160 39.676 38.460 0.094 0.000 1.207 22 Y HN 0.432 nan 8.280 nan 0.000 0.463 23 L N 4.253 125.443 121.223 -0.055 0.000 2.433 23 L HA 0.049 4.065 4.340 -0.540 0.000 0.275 23 L C 0.147 176.966 176.870 -0.085 0.000 1.128 23 L CA 0.339 54.776 54.840 -0.672 0.000 0.875 23 L CB -0.419 41.028 42.059 -1.020 0.000 1.171 23 L HN 0.726 nan 8.230 nan 0.000 0.463 24 F N 5.495 125.298 119.950 -0.245 0.000 2.208 24 F HA 0.326 4.535 4.527 -0.529 0.000 0.282 24 F C 0.454 176.155 175.800 -0.165 0.000 1.071 24 F CA 0.627 58.554 58.000 -0.122 0.000 1.228 24 F CB 0.183 39.106 39.000 -0.129 0.000 1.088 24 F HN 0.408 nan 8.300 nan 0.000 0.512 25 K N -0.031 120.012 120.400 -0.594 0.000 2.426 25 K HA 0.480 4.475 4.320 -0.540 0.000 0.251 25 K C -1.172 175.233 176.600 -0.325 0.000 0.941 25 K CA -0.708 55.186 56.287 -0.654 0.000 0.808 25 K CB 2.282 34.077 32.500 -1.175 0.000 1.265 25 K HN 0.078 nan 8.250 nan 0.000 0.432 26 T N -0.783 113.764 114.554 -0.012 0.000 2.889 26 T HA 0.153 4.179 4.350 -0.540 0.000 0.315 26 T C 0.730 175.610 174.700 0.301 0.000 1.291 26 T CA -0.462 61.744 62.100 0.177 0.000 1.028 26 T CB 1.382 70.275 68.868 0.041 0.000 1.235 26 T HN 0.704 nan 8.240 nan 0.000 0.491 27 T N -0.169 114.539 114.554 0.256 0.000 3.085 27 T HA 0.162 4.188 4.350 -0.540 0.000 0.263 27 T C 0.634 175.458 174.700 0.207 0.000 1.127 27 T CA 0.402 62.631 62.100 0.215 0.000 1.103 27 T CB -0.160 68.759 68.868 0.086 0.000 0.921 27 T HN 0.612 nan 8.240 nan 0.000 0.510 28 E N 1.287 121.540 120.200 0.087 0.000 2.223 28 E HA 0.458 4.484 4.350 -0.540 0.000 0.282 28 E C 0.455 176.829 176.600 -0.377 0.000 1.046 28 E CA -0.653 55.710 56.400 -0.062 0.000 0.857 28 E CB 0.504 30.186 29.700 -0.031 0.000 1.055 28 E HN 0.497 nan 8.360 nan 0.000 0.409 29 G N 2.050 110.573 108.800 -0.461 0.000 2.539 29 G HA2 0.404 4.040 3.960 -0.540 0.000 0.258 29 G HA3 0.404 4.040 3.960 -0.540 0.000 0.258 29 G C 0.744 175.463 174.900 -0.301 0.000 1.202 29 G CA -0.046 44.652 45.100 -0.670 0.000 0.851 29 G HN 0.873 nan 8.290 nan 0.000 0.556 30 G N -0.618 108.045 108.800 -0.227 0.000 2.153 30 G HA2 -0.255 3.381 3.960 -0.540 0.000 0.252 30 G HA3 -0.255 3.381 3.960 -0.540 0.000 0.252 30 G C 0.483 175.340 174.900 -0.072 0.000 0.994 30 G CA 0.791 45.831 45.100 -0.100 0.000 0.698 30 G HN 0.823 nan 8.290 nan 0.000 0.521 31 K N 1.339 121.682 120.400 -0.095 0.000 2.298 31 K HA 0.537 4.532 4.320 -0.540 0.000 0.280 31 K C 0.842 177.436 176.600 -0.009 0.000 1.032 31 K CA 0.128 56.389 56.287 -0.045 0.000 0.958 31 K CB 0.373 32.838 32.500 -0.058 0.000 0.978 31 K HN 0.085 nan 8.250 nan 0.000 0.472 32 T N 4.015 118.581 114.554 0.019 0.000 2.901 32 T HA 0.054 4.079 4.350 -0.540 0.000 0.301 32 T C -0.509 174.223 174.700 0.053 0.000 1.012 32 T CA -0.468 61.655 62.100 0.038 0.000 1.135 32 T CB 0.279 69.181 68.868 0.056 0.000 0.936 32 T HN 0.502 nan 8.240 nan 0.000 0.539 33 D N 1.095 121.522 120.400 0.046 0.000 2.515 33 D HA 0.015 4.331 4.640 -0.540 0.000 0.232 33 D C 0.928 177.291 176.300 0.106 0.000 1.157 33 D CA -0.090 53.940 54.000 0.050 0.000 0.871 33 D CB 0.059 40.868 40.800 0.015 0.000 1.200 33 D HN 0.841 nan 8.370 nan 0.000 0.466 34 c N 0.806 119.496 118.600 0.149 0.000 4.417 34 c HA -0.159 4.087 4.570 -0.540 0.000 0.284 34 c C 0.789 175.123 174.090 0.406 0.000 1.379 34 c CA 0.173 56.682 56.329 0.300 0.000 1.918 34 c CB -3.058 39.592 42.510 0.232 0.000 1.280 34 c HN 0.671 nan 8.230 nan 0.000 0.783 35 T N 1.154 115.877 114.554 0.281 0.000 2.905 35 T HA 0.334 4.360 4.350 -0.540 0.000 0.299 35 T C -0.383 174.542 174.700 0.374 0.000 1.024 35 T CA 1.392 63.641 62.100 0.249 0.000 1.151 35 T CB 0.230 69.154 68.868 0.094 0.000 0.987 35 T HN 0.881 nan 8.240 nan 0.000 0.535 36 Y N 0.731 121.201 120.300 0.284 0.000 2.638 36 Y HA 0.704 4.922 4.550 -0.554 0.000 0.335 36 Y C -1.143 174.913 175.900 0.260 0.000 1.155 36 Y CA -1.661 56.596 58.100 0.261 0.000 1.046 36 Y CB 0.953 39.346 38.460 -0.112 0.000 1.303 36 Y HN 0.496 nan 8.280 nan 0.000 0.460 37 V N -0.039 119.932 119.914 0.095 0.000 2.962 37 V HA 0.821 4.617 4.120 -0.540 0.000 0.313 37 V C -1.333 174.677 176.094 -0.139 0.000 1.099 37 V CA -1.223 60.907 62.300 -0.284 0.000 0.971 37 V CB 1.899 33.303 31.823 -0.699 0.000 1.028 37 V HN 1.041 nan 8.190 nan 0.000 0.430 38 K N 1.923 122.158 120.400 -0.275 0.000 2.581 38 K HA 0.688 4.684 4.320 -0.540 0.000 0.249 38 K C -0.166 176.329 176.600 -0.175 0.000 0.966 38 K CA -0.058 56.157 56.287 -0.119 0.000 0.811 38 K CB 1.768 34.288 32.500 0.035 0.000 1.223 38 K HN 1.333 nan 8.250 nan 0.000 0.438 39 G N 1.554 110.346 108.800 -0.014 0.000 2.448 39 G HA2 0.524 4.160 3.960 -0.540 0.000 0.285 39 G HA3 0.524 4.160 3.960 -0.540 0.000 0.285 39 G C -0.728 174.022 174.900 -0.249 0.000 1.176 39 G CA -0.317 44.823 45.100 0.067 0.000 0.852 39 G HN 0.681 nan 8.290 nan 0.000 0.530 40 S N -0.404 114.919 115.700 -0.628 0.000 2.656 40 S HA 0.501 4.647 4.470 -0.540 0.000 0.273 40 S C -0.130 174.051 174.600 -0.699 0.000 1.168 40 S CA -0.511 57.312 58.200 -0.627 0.000 0.817 40 S CB 1.425 64.505 63.200 -0.200 0.000 1.146 40 S HN 1.259 nan 8.310 nan 0.000 0.475 41 N N -0.411 118.077 118.700 -0.354 0.000 2.725 41 N HA -0.158 4.258 4.740 -0.540 0.000 0.251 41 N C -1.334 174.118 175.510 -0.097 0.000 1.031 41 N CA 0.378 53.339 53.050 -0.148 0.000 0.720 41 N CB -1.924 36.507 38.487 -0.094 0.000 0.930 41 N HN 0.561 nan 8.380 nan 0.000 0.543 42 F N 0.566 120.614 119.950 0.164 0.000 2.504 42 F HA 0.263 4.456 4.527 -0.557 0.000 0.369 42 F C 1.400 177.350 175.800 0.249 0.000 1.082 42 F CA -0.443 57.725 58.000 0.281 0.000 1.216 42 F CB 0.547 39.703 39.000 0.259 0.000 1.108 42 F HN 0.145 nan 8.300 nan 0.000 0.554 43 N N 3.472 122.416 118.700 0.407 0.000 2.626 43 N HA 0.110 4.526 4.740 -0.540 0.000 0.242 43 N C 0.310 175.801 175.510 -0.032 0.000 1.005 43 N CA -0.204 52.930 53.050 0.140 0.000 0.905 43 N CB 0.508 39.007 38.487 0.019 0.000 1.128 43 N HN 0.517 nan 8.380 nan 0.000 0.512 44 D N 2.284 122.732 120.400 0.081 0.000 2.144 44 D HA -0.085 4.230 4.640 -0.540 0.000 0.200 44 D C 1.555 177.665 176.300 -0.317 0.000 0.978 44 D CA 0.942 54.915 54.000 -0.045 0.000 0.833 44 D CB 0.187 41.093 40.800 0.177 0.000 0.961 44 D HN 0.668 nan 8.370 nan 0.000 0.470 45 A N 1.054 123.765 122.820 -0.183 0.000 1.877 45 A HA -0.026 3.969 4.320 -0.540 0.000 0.216 45 A C 2.238 179.670 177.584 -0.253 0.000 1.186 45 A CA 2.147 54.078 52.037 -0.178 0.000 0.620 45 A CB -0.535 18.406 19.000 -0.098 0.000 0.822 45 A HN 0.239 nan 8.150 nan 0.000 0.443 46 A N -1.996 120.662 122.820 -0.268 0.000 2.178 46 A HA 0.213 4.208 4.320 -0.540 0.000 0.211 46 A C 0.898 178.231 177.584 -0.418 0.000 1.157 46 A CA 0.798 52.676 52.037 -0.264 0.000 0.780 46 A CB -0.357 18.540 19.000 -0.172 0.000 0.828 46 A HN 0.584 nan 8.150 nan 0.000 0.476 47 Q N 0.387 119.713 119.800 -0.790 0.000 2.452 47 Q HA -0.156 3.860 4.340 -0.540 0.000 0.318 47 Q C -0.177 175.441 176.000 -0.635 0.000 1.386 47 Q CA 0.761 55.744 55.803 -1.366 0.000 0.872 47 Q CB -2.359 25.826 28.738 -0.920 0.000 1.151 47 Q HN 0.836 nan 8.270 nan 0.000 0.417 48 T N -3.327 111.002 114.554 -0.374 0.000 2.916 48 T HA 0.930 4.956 4.350 -0.540 0.000 0.292 48 T C -0.434 174.409 174.700 0.239 0.000 1.055 48 T CA -0.244 61.854 62.100 -0.003 0.000 1.009 48 T CB 2.732 71.569 68.868 -0.053 0.000 1.118 48 T HN 0.547 nan 8.240 nan 0.000 0.497 49 A N 0.909 123.833 122.820 0.172 0.000 2.602 49 A HA 0.782 4.778 4.320 -0.540 0.000 0.290 49 A C -0.329 177.251 177.584 -0.005 0.000 1.114 49 A CA -0.998 51.089 52.037 0.083 0.000 0.683 49 A CB 1.157 20.228 19.000 0.118 0.000 1.281 49 A HN 0.878 nan 8.150 nan 0.000 0.416 50 T N 1.398 115.919 114.554 -0.055 0.000 2.806 50 T HA 0.513 4.539 4.350 -0.540 0.000 0.290 50 T C -1.236 173.553 174.700 0.149 0.000 0.966 50 T CA 0.479 62.589 62.100 0.016 0.000 1.060 50 T CB -0.001 68.854 68.868 -0.021 0.000 0.927 50 T HN 0.329 nan 8.240 nan 0.000 0.485 51 Y N 1.983 122.275 120.300 -0.013 0.000 2.330 51 Y HA 0.407 4.648 4.550 -0.515 0.000 0.336 51 Y C 0.791 176.741 175.900 0.083 0.000 1.036 51 Y CA -1.167 56.953 58.100 0.033 0.000 1.125 51 Y CB 1.449 39.940 38.460 0.051 0.000 1.194 51 Y HN 0.530 nan 8.280 nan 0.000 0.469 52 T N 6.168 120.785 114.554 0.105 0.000 2.779 52 T HA 0.518 4.544 4.350 -0.540 0.000 0.280 52 T C -1.271 173.431 174.700 0.004 0.000 0.987 52 T CA -0.465 61.669 62.100 0.058 0.000 0.966 52 T CB 0.247 69.159 68.868 0.074 0.000 0.933 52 T HN 0.460 nan 8.240 nan 0.000 0.442 53 Y N 0.591 120.774 120.300 -0.194 0.000 2.615 53 Y HA 0.926 5.146 4.550 -0.549 0.000 0.341 53 Y C 0.000 175.576 175.900 -0.540 0.000 1.089 53 Y CA -1.010 56.748 58.100 -0.570 0.000 1.049 53 Y CB 1.316 39.598 38.460 -0.296 0.000 1.296 53 Y HN 0.931 nan 8.280 nan 0.000 0.470 54 G N 1.368 109.769 108.800 -0.666 0.000 2.360 54 G HA2 0.406 4.042 3.960 -0.540 0.000 0.276 54 G HA3 0.406 4.042 3.960 -0.540 0.000 0.276 54 G C -2.045 172.866 174.900 0.018 0.000 1.256 54 G CA -0.512 44.484 45.100 -0.173 0.000 0.890 54 G HN 1.388 nan 8.290 nan 0.000 0.486 55 N N -2.147 116.696 118.700 0.239 0.000 3.364 55 N HA 0.599 5.015 4.740 -0.540 0.000 0.294 55 N C -1.492 174.152 175.510 0.225 0.000 1.562 55 N CA -0.843 52.368 53.050 0.269 0.000 0.862 55 N CB 0.866 39.453 38.487 0.167 0.000 1.691 55 N HN 0.944 nan 8.380 nan 0.000 0.572 56 L N 0.751 122.073 121.223 0.164 0.000 2.433 56 L HA 0.626 4.642 4.340 -0.540 0.000 0.275 56 L C 0.813 177.731 176.870 0.079 0.000 1.128 56 L CA 0.520 55.425 54.840 0.108 0.000 0.875 56 L CB -0.238 41.866 42.059 0.074 0.000 1.171 56 L HN 0.804 nan 8.230 nan 0.000 0.463 57 G N 3.038 111.878 108.800 0.067 0.000 2.695 57 G HA2 0.417 4.053 3.960 -0.540 0.000 0.213 57 G HA3 0.417 4.053 3.960 -0.540 0.000 0.213 57 G C -0.505 174.414 174.900 0.032 0.000 1.406 57 G CA -0.504 44.624 45.100 0.047 0.000 1.049 57 G HN 0.618 nan 8.290 nan 0.000 0.573 58 S N -1.202 114.513 115.700 0.024 0.000 2.614 58 S HA 0.455 4.601 4.470 -0.540 0.000 0.265 58 S C 1.183 175.791 174.600 0.013 0.000 1.303 58 S CA 0.688 58.898 58.200 0.016 0.000 1.000 58 S CB 0.977 64.185 63.200 0.013 0.000 0.935 58 S HN 1.937 nan 8.310 nan 0.000 0.551 59 G N 1.462 110.267 108.800 0.008 0.000 2.198 59 G HA2 -0.345 3.291 3.960 -0.540 0.000 0.260 59 G HA3 -0.345 3.291 3.960 -0.540 0.000 0.260 59 G C 0.255 175.157 174.900 0.004 0.000 1.025 59 G CA 0.449 45.552 45.100 0.005 0.000 0.769 59 G HN 1.016 nan 8.290 nan 0.000 0.507 60 N N -1.600 117.103 118.700 0.005 0.000 2.721 60 N HA -0.178 4.238 4.740 -0.540 0.000 0.249 60 N C 0.167 175.680 175.510 0.006 0.000 1.072 60 N CA 1.866 54.919 53.050 0.004 0.000 0.710 60 N CB -0.391 38.094 38.487 -0.004 0.000 0.993 60 N HN 0.773 nan 8.380 nan 0.000 0.547 61 Q N 0.177 119.985 119.800 0.013 0.000 2.337 61 Q HA 0.400 4.415 4.340 -0.540 0.000 0.266 61 Q C 0.224 176.243 176.000 0.032 0.000 1.023 61 Q CA -0.730 55.081 55.803 0.013 0.000 0.829 61 Q CB 1.398 30.142 28.738 0.010 0.000 1.306 61 Q HN 0.312 nan 8.270 nan 0.000 0.449 62 L N 2.055 123.295 121.223 0.028 0.000 2.453 62 L HA 0.128 4.144 4.340 -0.540 0.000 0.272 62 L C 1.091 178.020 176.870 0.099 0.000 1.182 62 L CA -0.104 54.783 54.840 0.078 0.000 0.858 62 L CB 0.223 42.275 42.059 -0.012 0.000 1.120 62 L HN 0.681 nan 8.230 nan 0.000 0.474 63 T N 1.015 115.654 114.554 0.141 0.000 2.898 63 T HA 0.290 4.315 4.350 -0.540 0.000 0.301 63 T C -0.261 174.513 174.700 0.123 0.000 1.049 63 T CA -0.691 61.465 62.100 0.092 0.000 1.095 63 T CB 1.088 69.992 68.868 0.059 0.000 0.976 63 T HN 0.612 nan 8.240 nan 0.000 0.539 64 Q N 1.123 120.936 119.800 0.022 0.000 2.285 64 Q HA 0.439 4.455 4.340 -0.540 0.000 0.269 64 Q C -1.091 174.807 176.000 -0.170 0.000 1.030 64 Q CA -0.673 55.116 55.803 -0.023 0.000 0.788 64 Q CB 2.812 31.563 28.738 0.022 0.000 1.266 64 Q HN 0.809 nan 8.270 nan 0.000 0.438 65 Q N 1.104 120.666 119.800 -0.398 0.000 2.397 65 Q HA 0.591 4.607 4.340 -0.540 0.000 0.275 65 Q C -1.211 174.540 176.000 -0.415 0.000 1.090 65 Q CA -0.521 55.011 55.803 -0.451 0.000 0.809 65 Q CB 2.310 30.657 28.738 -0.652 0.000 1.362 65 Q HN 0.733 nan 8.270 nan 0.000 0.431 66 T N -0.556 113.908 114.554 -0.150 0.000 2.940 66 T HA 0.966 4.992 4.350 -0.540 0.000 0.288 66 T C -0.606 174.170 174.700 0.127 0.000 1.033 66 T CA -0.415 61.688 62.100 0.006 0.000 1.033 66 T CB 1.765 70.643 68.868 0.015 0.000 1.079 66 T HN 0.726 nan 8.240 nan 0.000 0.496 67 A N 1.038 123.975 122.820 0.195 0.000 2.604 67 A HA 0.689 4.685 4.320 -0.540 0.000 0.295 67 A C -0.283 177.359 177.584 0.098 0.000 1.067 67 A CA -0.979 51.158 52.037 0.166 0.000 0.683 67 A CB 1.180 20.321 19.000 0.236 0.000 1.281 67 A HN 0.824 nan 8.150 nan 0.000 0.407 68 S N 0.546 116.267 115.700 0.036 0.000 2.531 68 S HA 0.533 4.679 4.470 -0.540 0.000 0.279 68 S C 0.388 174.940 174.600 -0.081 0.000 1.305 68 S CA 0.318 58.511 58.200 -0.012 0.000 1.058 68 S CB 0.852 64.041 63.200 -0.019 0.000 0.899 68 S HN 1.497 nan 8.310 nan 0.000 0.493 69 A N 3.036 125.767 122.820 -0.148 0.000 2.324 69 A HA 0.814 4.810 4.320 -0.540 0.000 0.330 69 A C 0.192 177.679 177.584 -0.161 0.000 1.165 69 A CA -0.631 51.221 52.037 -0.309 0.000 0.813 69 A CB 0.942 19.493 19.000 -0.748 0.000 1.197 69 A HN 0.893 nan 8.150 nan 0.000 0.484 70 S N 1.017 116.614 115.700 -0.171 0.000 2.776 70 S HA 0.821 4.966 4.470 -0.540 0.000 0.292 70 S C -1.046 173.487 174.600 -0.111 0.000 1.187 70 S CA -0.692 57.447 58.200 -0.102 0.000 0.834 70 S CB 0.958 64.091 63.200 -0.112 0.000 1.199 70 S HN 0.548 nan 8.310 nan 0.000 0.514 71 I N 1.545 122.063 120.570 -0.086 0.000 2.465 71 I HA 0.636 4.482 4.170 -0.540 0.000 0.291 71 I C -0.491 175.570 176.117 -0.093 0.000 1.014 71 I CA -0.359 60.898 61.300 -0.072 0.000 1.093 71 I CB 1.552 39.553 38.000 0.002 0.000 1.267 71 I HN 0.811 nan 8.210 nan 0.000 0.431 72 S N 4.015 119.654 115.700 -0.101 0.000 2.756 72 S HA 0.688 4.834 4.470 -0.540 0.000 0.303 72 S C 0.371 174.971 174.600 -0.001 0.000 1.135 72 S CA 0.372 58.547 58.200 -0.042 0.000 1.066 72 S CB 0.850 64.043 63.200 -0.012 0.000 1.008 72 S HN 1.195 nan 8.310 nan 0.000 0.482 73 G N 5.087 113.890 108.800 0.004 0.000 2.622 73 G HA2 -0.347 3.289 3.960 -0.540 0.000 0.307 73 G HA3 -0.347 3.289 3.960 -0.540 0.000 0.307 73 G C 0.322 175.227 174.900 0.008 0.000 1.226 73 G CA 0.570 45.677 45.100 0.012 0.000 0.997 73 G HN 1.210 nan 8.290 nan 0.000 0.551 74 N N 1.830 120.538 118.700 0.014 0.000 2.327 74 N HA 0.558 4.974 4.740 -0.540 0.000 0.231 74 N C 0.211 175.721 175.510 -0.001 0.000 1.130 74 N CA 1.025 54.080 53.050 0.008 0.000 0.845 74 N CB 0.260 38.755 38.487 0.013 0.000 1.073 74 N HN 1.314 nan 8.380 nan 0.000 0.496 75 A N 0.429 123.243 122.820 -0.010 0.000 2.337 75 A HA 0.668 4.663 4.320 -0.540 0.000 0.329 75 A C -0.273 177.245 177.584 -0.109 0.000 1.146 75 A CA -0.778 51.236 52.037 -0.037 0.000 0.800 75 A CB 0.906 19.914 19.000 0.013 0.000 1.220 75 A HN 0.277 nan 8.150 nan 0.000 0.472 76 I N 2.111 122.600 120.570 -0.136 0.000 2.352 76 I HA 0.267 4.112 4.170 -0.540 0.000 0.290 76 I C -0.570 175.379 176.117 -0.279 0.000 1.036 76 I CA -0.284 60.895 61.300 -0.201 0.000 1.336 76 I CB 1.407 39.276 38.000 -0.218 0.000 1.407 76 I HN 0.275 nan 8.210 nan 0.000 0.497 77 V N 7.729 127.434 119.914 -0.348 0.000 2.370 77 V HA 0.390 4.186 4.120 -0.540 0.000 0.283 77 V C -0.145 175.769 176.094 -0.301 0.000 1.023 77 V CA -0.561 61.483 62.300 -0.428 0.000 0.857 77 V CB 1.682 33.174 31.823 -0.552 0.000 0.985 77 V HN 0.411 nan 8.190 nan 0.000 0.443 78 V N 4.618 124.398 119.914 -0.223 0.000 2.488 78 V HA 0.796 4.592 4.120 -0.540 0.000 0.293 78 V C 0.824 176.860 176.094 -0.096 0.000 1.027 78 V CA 0.353 62.545 62.300 -0.179 0.000 0.862 78 V CB 0.683 32.376 31.823 -0.217 0.000 1.008 78 V HN 1.185 nan 8.190 nan 0.000 0.428 79 G N 5.132 113.904 108.800 -0.047 0.000 2.622 79 G HA2 -0.358 3.278 3.960 -0.540 0.000 0.307 79 G HA3 -0.358 3.278 3.960 -0.540 0.000 0.307 79 G C 1.027 175.950 174.900 0.039 0.000 1.226 79 G CA 1.128 46.229 45.100 0.000 0.000 0.997 79 G HN 1.413 nan 8.290 nan 0.000 0.551 80 T N -1.514 113.069 114.554 0.050 0.000 3.100 80 T HA 0.308 4.334 4.350 -0.540 0.000 0.253 80 T C 0.437 175.227 174.700 0.149 0.000 1.118 80 T CA 1.132 63.285 62.100 0.088 0.000 1.058 80 T CB 0.173 69.060 68.868 0.032 0.000 0.953 80 T HN 0.419 nan 8.240 nan 0.000 0.515 81 D N 2.513 122.973 120.400 0.101 0.000 2.339 81 D HA 0.169 4.485 4.640 -0.540 0.000 0.256 81 D C -0.294 176.100 176.300 0.157 0.000 1.214 81 D CA 0.063 54.119 54.000 0.093 0.000 0.877 81 D CB 0.252 41.050 40.800 -0.004 0.000 1.111 81 D HN 0.502 nan 8.370 nan 0.000 0.478 82 H N 1.400 120.449 119.070 -0.036 0.000 2.673 82 H HA 0.246 4.479 4.556 -0.539 0.000 0.293 82 H C -0.342 174.972 175.328 -0.023 0.000 1.065 82 H CA -0.551 55.475 56.048 -0.037 0.000 1.236 82 H CB 0.899 30.646 29.762 -0.026 0.000 1.389 82 H HN 0.140 nan 8.280 nan 0.000 0.481 83 S N 3.292 119.005 115.700 0.023 0.000 2.399 83 S HA 0.012 4.157 4.470 -0.540 0.000 0.301 83 S C 0.417 175.025 174.600 0.012 0.000 1.093 83 S CA -0.548 57.664 58.200 0.020 0.000 1.077 83 S CB 0.677 63.858 63.200 -0.031 0.000 0.980 83 S HN 0.608 nan 8.310 nan 0.000 0.494 84 E N 3.207 123.435 120.200 0.047 0.000 2.324 84 E HA 0.153 4.179 4.350 -0.540 0.000 0.271 84 E C -0.701 175.922 176.600 0.038 0.000 1.028 84 E CA -0.309 56.115 56.400 0.041 0.000 0.890 84 E CB 0.523 30.255 29.700 0.053 0.000 1.004 84 E HN 0.300 nan 8.360 nan 0.000 0.431 85 V N 7.749 127.672 119.914 0.015 0.000 2.415 85 V HA 0.012 3.808 4.120 -0.540 0.000 0.267 85 V C 1.197 177.318 176.094 0.044 0.000 1.042 85 V CA 0.157 62.463 62.300 0.011 0.000 1.000 85 V CB 0.389 32.190 31.823 -0.037 0.000 1.015 85 V HN 0.797 nan 8.190 nan 0.000 0.478 86 L N 4.621 125.898 121.223 0.089 0.000 2.145 86 L HA 0.244 4.260 4.340 -0.540 0.000 0.201 86 L C 0.331 177.314 176.870 0.188 0.000 1.075 86 L CA 0.890 55.805 54.840 0.125 0.000 0.773 86 L CB 0.053 42.197 42.059 0.142 0.000 0.936 86 L HN 0.637 nan 8.230 nan 0.000 0.451 87 Y N -0.506 119.838 120.300 0.074 0.000 2.482 87 Y HA 0.496 4.720 4.550 -0.544 0.000 0.334 87 Y C -0.904 175.036 175.900 0.067 0.000 1.091 87 Y CA -0.918 57.222 58.100 0.066 0.000 1.027 87 Y CB 1.885 40.391 38.460 0.077 0.000 1.306 87 Y HN -0.174 nan 8.280 nan 0.000 0.446 88 S N 2.982 118.131 115.700 -0.918 0.000 2.546 88 S HA 0.335 4.481 4.470 -0.540 0.000 0.274 88 S C -0.620 173.461 174.600 -0.866 0.000 1.121 88 S CA -0.271 57.543 58.200 -0.642 0.000 0.887 88 S CB 1.092 64.112 63.200 -0.300 0.000 1.094 88 S HN 0.820 nan 8.310 nan 0.000 0.474 89 D N 1.804 121.994 120.400 -0.350 0.000 2.349 89 D HA 0.206 4.522 4.640 -0.540 0.000 0.214 89 D C 1.345 177.587 176.300 -0.096 0.000 1.063 89 D CA 0.730 54.649 54.000 -0.135 0.000 0.847 89 D CB -0.402 40.468 40.800 0.116 0.000 0.933 89 D HN 1.136 nan 8.370 nan 0.000 0.513 90 G N -0.423 108.307 108.800 -0.116 0.000 2.175 90 G HA2 -0.342 3.294 3.960 -0.540 0.000 0.265 90 G HA3 -0.342 3.294 3.960 -0.540 0.000 0.265 90 G C 0.990 175.850 174.900 -0.067 0.000 0.979 90 G CA 0.815 45.848 45.100 -0.112 0.000 0.663 90 G HN 0.457 nan 8.290 nan 0.000 0.533 91 S N -2.231 113.460 115.700 -0.014 0.000 3.265 91 S HA 0.222 4.368 4.470 -0.540 0.000 0.259 91 S C 1.870 176.417 174.600 -0.088 0.000 1.089 91 S CA 1.546 59.700 58.200 -0.077 0.000 0.811 91 S CB 0.319 63.479 63.200 -0.066 0.000 0.858 91 S HN 1.225 nan 8.310 nan 0.000 0.452 92 T N -1.093 113.498 114.554 0.062 0.000 2.992 92 T HA 0.363 4.389 4.350 -0.540 0.000 0.255 92 T C 0.379 175.230 174.700 0.252 0.000 0.938 92 T CA 0.494 62.649 62.100 0.091 0.000 0.895 92 T CB 0.029 68.930 68.868 0.055 0.000 1.221 92 T HN 0.687 nan 8.240 nan 0.000 0.512 93 c N 0.704 119.500 118.600 0.327 0.000 3.307 93 c HA 0.856 5.102 4.570 -0.540 0.000 0.333 93 c C -2.210 172.058 174.090 0.296 0.000 1.291 93 c CA -1.100 55.453 56.329 0.373 0.000 1.273 93 c CB 1.664 44.348 42.510 0.290 0.000 1.580 93 c HN 0.415 nan 8.230 nan 0.000 0.481 94 D N 0.773 121.356 120.400 0.306 0.000 2.819 94 D HA 0.590 4.905 4.640 -0.540 0.000 0.232 94 D C -1.241 175.251 176.300 0.321 0.000 1.160 94 D CA -0.188 53.931 54.000 0.198 0.000 0.858 94 D CB 2.478 43.288 40.800 0.017 0.000 1.610 94 D HN 0.540 nan 8.370 nan 0.000 0.481 95 V N 1.339 121.428 119.914 0.292 0.000 2.409 95 V HA 0.489 4.285 4.120 -0.540 0.000 0.291 95 V C 0.261 176.509 176.094 0.257 0.000 1.020 95 V CA -0.717 61.784 62.300 0.335 0.000 0.848 95 V CB 1.531 33.567 31.823 0.355 0.000 0.990 95 V HN 0.507 nan 8.190 nan 0.000 0.430 96 V N 2.617 122.703 119.914 0.286 0.000 3.102 96 V HA 0.760 4.556 4.120 -0.540 0.000 0.312 96 V C -0.618 175.596 176.094 0.199 0.000 1.135 96 V CA -1.149 61.271 62.300 0.199 0.000 1.022 96 V CB 2.202 34.114 31.823 0.148 0.000 1.056 96 V HN 0.859 nan 8.190 nan 0.000 0.436 97 R N 1.803 122.385 120.500 0.137 0.000 2.437 97 R HA 0.809 4.824 4.340 -0.540 0.000 0.310 97 R C -1.960 174.404 176.300 0.107 0.000 0.955 97 R CA -0.678 55.492 56.100 0.116 0.000 0.851 97 R CB 1.659 32.007 30.300 0.080 0.000 1.161 97 R HN 0.864 nan 8.270 nan 0.000 0.446 98 L N 4.954 126.244 121.223 0.113 0.000 2.470 98 L HA 0.393 4.409 4.340 -0.540 0.000 0.268 98 L C -1.025 175.892 176.870 0.078 0.000 0.964 98 L CA -0.176 54.723 54.840 0.098 0.000 0.839 98 L CB 1.830 43.962 42.059 0.122 0.000 1.276 98 L HN 0.824 nan 8.230 nan 0.000 0.403 99 N N 4.168 122.901 118.700 0.056 0.000 2.727 99 N HA -0.216 4.200 4.740 -0.540 0.000 0.249 99 N C 1.006 176.539 175.510 0.038 0.000 1.048 99 N CA 1.492 54.566 53.050 0.039 0.000 0.714 99 N CB -1.070 37.440 38.487 0.039 0.000 0.959 99 N HN 1.360 nan 8.380 nan 0.000 0.544 100 G N -1.583 107.240 108.800 0.039 0.000 2.267 100 G HA2 -0.347 3.288 3.960 -0.540 0.000 0.257 100 G HA3 -0.347 3.288 3.960 -0.540 0.000 0.257 100 G C -0.032 174.892 174.900 0.040 0.000 0.998 100 G CA 0.614 45.734 45.100 0.032 0.000 0.620 100 G HN 0.458 nan 8.290 nan 0.000 0.529 101 Q N 0.569 120.405 119.800 0.059 0.000 2.293 101 Q HA 0.539 4.555 4.340 -0.540 0.000 0.251 101 Q C 0.404 176.464 176.000 0.101 0.000 0.930 101 Q CA -0.258 55.589 55.803 0.074 0.000 0.893 101 Q CB 1.467 30.257 28.738 0.087 0.000 1.215 101 Q HN 0.388 nan 8.270 nan 0.000 0.425 102 I N 1.858 122.487 120.570 0.098 0.000 2.336 102 I HA 0.291 4.137 4.170 -0.540 0.000 0.292 102 I C 0.232 176.539 176.117 0.318 0.000 0.991 102 I CA -0.251 61.135 61.300 0.143 0.000 1.227 102 I CB 0.850 38.829 38.000 -0.035 0.000 1.366 102 I HN 0.506 nan 8.210 nan 0.000 0.466 103 E N 5.051 125.471 120.200 0.366 0.000 2.234 103 E HA 0.471 4.496 4.350 -0.540 0.000 0.266 103 E C -1.312 175.475 176.600 0.311 0.000 0.877 103 E CA -0.913 55.667 56.400 0.300 0.000 0.758 103 E CB 3.137 33.030 29.700 0.323 0.000 1.170 103 E HN 0.277 nan 8.360 nan 0.000 0.415 104 L N 3.652 124.870 121.223 -0.009 0.000 2.298 104 L HA 0.497 4.513 4.340 -0.540 0.000 0.284 104 L C -1.882 174.992 176.870 0.007 0.000 1.013 104 L CA -0.398 54.438 54.840 -0.007 0.000 0.824 104 L CB 0.270 42.063 42.059 -0.444 0.000 1.221 104 L HN 0.490 nan 8.230 nan 0.000 0.418 105 W N 6.367 127.770 121.300 0.172 0.000 2.551 105 W HA 0.700 5.004 4.660 -0.594 0.000 0.330 105 W C -0.132 176.577 176.519 0.317 0.000 1.063 105 W CA -0.535 56.957 57.345 0.245 0.000 1.222 105 W CB 1.434 31.014 29.460 0.201 0.000 1.349 105 W HN 0.497 nan 8.180 nan 0.000 0.536 106 I N -0.377 120.502 120.570 0.515 0.000 2.608 106 I HA 0.435 4.280 4.170 -0.540 0.000 0.295 106 I C -0.017 176.184 176.117 0.141 0.000 1.049 106 I CA -1.184 60.291 61.300 0.292 0.000 1.063 106 I CB 1.973 39.973 38.000 0.001 0.000 1.248 106 I HN 0.409 nan 8.210 nan 0.000 0.424 107 H N 4.072 122.999 119.070 -0.238 0.000 2.771 107 H HA 0.072 4.585 4.556 -0.073 0.000 0.364 107 H C 1.011 176.173 175.328 -0.278 0.000 1.133 107 H CA 0.908 56.554 56.048 -0.670 0.000 1.423 107 H CB 1.686 31.059 29.762 -0.648 0.000 1.425 107 H HN 0.945 nan 8.280 nan 0.000 0.606 108 S N 1.988 117.213 115.700 -0.792 0.000 2.402 108 S HA -0.249 3.897 4.470 -0.540 0.000 0.233 108 S C 2.175 176.669 174.600 -0.177 0.000 1.030 108 S CA 1.339 59.346 58.200 -0.322 0.000 1.003 108 S CB -0.513 62.496 63.200 -0.319 0.000 0.813 108 S HN 0.682 nan 8.310 nan 0.000 0.477 109 S N 1.815 117.489 115.700 -0.042 0.000 2.474 109 S HA 0.260 4.406 4.470 -0.540 0.000 0.235 109 S C 1.598 176.196 174.600 -0.004 0.000 0.997 109 S CA 0.457 58.704 58.200 0.078 0.000 0.949 109 S CB -0.460 62.870 63.200 0.216 0.000 0.766 109 S HN 0.778 nan 8.310 nan 0.000 0.517 110 A N 1.398 124.187 122.820 -0.051 0.000 2.348 110 A HA 0.293 4.289 4.320 -0.540 0.000 0.224 110 A C 2.020 179.479 177.584 -0.208 0.000 1.227 110 A CA 0.551 52.528 52.037 -0.100 0.000 0.885 110 A CB -0.715 18.243 19.000 -0.071 0.000 0.933 110 A HN 0.650 nan 8.150 nan 0.000 0.506 111 T N -1.703 112.694 114.554 -0.263 0.000 3.035 111 T HA -0.099 3.926 4.350 -0.540 0.000 0.268 111 T C 1.812 176.380 174.700 -0.220 0.000 1.109 111 T CA 1.525 63.372 62.100 -0.421 0.000 1.119 111 T CB -0.467 68.056 68.868 -0.575 0.000 0.900 111 T HN 0.577 nan 8.240 nan 0.000 0.503 112 S N 1.119 116.738 115.700 -0.134 0.000 2.501 112 S HA 0.141 4.286 4.470 -0.540 0.000 0.220 112 S C 0.695 175.247 174.600 -0.080 0.000 0.997 112 S CA -0.258 57.896 58.200 -0.076 0.000 0.919 112 S CB -0.464 62.705 63.200 -0.051 0.000 0.778 112 S HN 0.604 nan 8.310 nan 0.000 0.523 113 N N 1.486 120.120 118.700 -0.110 0.000 2.723 113 N HA 0.214 4.630 4.740 -0.540 0.000 0.290 113 N C 0.398 175.823 175.510 -0.141 0.000 1.882 113 N CA 0.157 53.150 53.050 -0.095 0.000 0.851 113 N CB 1.296 39.745 38.487 -0.062 0.000 1.234 113 N HN 0.407 nan 8.380 nan 0.000 0.491 114 T N -3.869 110.558 114.554 -0.212 0.000 3.113 114 T HA -0.015 4.011 4.350 -0.540 0.000 0.263 114 T C 1.735 176.344 174.700 -0.152 0.000 1.143 114 T CA 0.627 62.504 62.100 -0.371 0.000 1.090 114 T CB 0.074 68.521 68.868 -0.701 0.000 0.922 114 T HN 0.310 nan 8.240 nan 0.000 0.521 115 G N 0.855 109.624 108.800 -0.052 0.000 3.042 115 G HA2 0.136 3.772 3.960 -0.540 0.000 0.212 115 G HA3 0.136 3.772 3.960 -0.540 0.000 0.212 115 G C 0.743 175.650 174.900 0.013 0.000 1.166 115 G CA -0.456 44.655 45.100 0.017 0.000 0.767 115 G HN 0.510 nan 8.290 nan 0.000 0.546 116 N N 0.697 119.390 118.700 -0.012 0.000 2.610 116 N HA 0.257 4.673 4.740 -0.540 0.000 0.307 116 N C -0.398 175.110 175.510 -0.003 0.000 1.813 116 N CA -0.101 52.947 53.050 -0.003 0.000 0.901 116 N CB 1.190 39.671 38.487 -0.010 0.000 1.354 116 N HN 0.152 nan 8.380 nan 0.000 0.491 117 L N 0.461 121.691 121.223 0.012 0.000 2.439 117 L HA 0.233 4.249 4.340 -0.540 0.000 0.261 117 L C 1.221 178.120 176.870 0.048 0.000 1.153 117 L CA -0.707 54.151 54.840 0.030 0.000 0.808 117 L CB 0.471 42.565 42.059 0.058 0.000 1.126 117 L HN 0.153 nan 8.230 nan 0.000 0.460 118 N N 0.893 119.633 118.700 0.066 0.000 2.223 118 N HA -0.135 4.281 4.740 -0.540 0.000 0.271 118 N C 1.126 176.658 175.510 0.037 0.000 1.315 118 N CA 0.676 53.767 53.050 0.067 0.000 0.835 118 N CB 0.864 39.429 38.487 0.130 0.000 1.066 118 N HN 0.721 nan 8.380 nan 0.000 0.486 119 S N 2.607 118.309 115.700 0.003 0.000 2.400 119 S HA -0.163 3.983 4.470 -0.540 0.000 0.232 119 S C 2.078 176.625 174.600 -0.088 0.000 1.025 119 S CA 1.018 59.206 58.200 -0.020 0.000 0.993 119 S CB -0.519 62.669 63.200 -0.020 0.000 0.808 119 S HN 0.693 nan 8.310 nan 0.000 0.478 120 c N 0.878 119.361 118.600 -0.195 0.000 2.440 120 c HA 0.030 4.276 4.570 -0.540 0.000 0.278 120 c C 3.052 176.852 174.090 -0.482 0.000 1.295 120 c CA 0.231 56.250 56.329 -0.516 0.000 1.738 120 c CB -1.815 40.077 42.510 -1.029 0.000 1.987 120 c HN 0.751 nan 8.230 nan 0.000 0.492 121 c N 1.145 119.660 118.600 -0.142 0.000 2.489 121 c HA -0.090 4.156 4.570 -0.540 0.000 0.279 121 c C 3.084 177.261 174.090 0.144 0.000 1.266 121 c CA 1.987 58.399 56.329 0.139 0.000 1.707 121 c CB -1.525 41.141 42.510 0.259 0.000 2.059 121 c HN 0.802 nan 8.230 nan 0.000 0.481 122 T N -0.605 114.015 114.554 0.110 0.000 2.821 122 T HA -0.155 3.871 4.350 -0.540 0.000 0.267 122 T C 1.166 175.947 174.700 0.136 0.000 1.046 122 T CA 1.970 64.157 62.100 0.146 0.000 1.139 122 T CB -0.495 68.444 68.868 0.118 0.000 0.871 122 T HN 0.377 nan 8.240 nan 0.000 0.454 123 D N 1.427 121.857 120.400 0.050 0.000 2.097 123 D HA -0.041 4.275 4.640 -0.540 0.000 0.195 123 D C 2.123 178.447 176.300 0.041 0.000 0.989 123 D CA 1.229 55.244 54.000 0.025 0.000 0.827 123 D CB -0.331 40.451 40.800 -0.030 0.000 0.966 123 D HN 0.363 nan 8.370 nan 0.000 0.456 124 K N 0.233 120.659 120.400 0.043 0.000 2.057 124 K HA -0.110 3.886 4.320 -0.540 0.000 0.207 124 K C 1.935 178.608 176.600 0.123 0.000 1.049 124 K CA 0.708 57.042 56.287 0.079 0.000 0.931 124 K CB -0.772 31.801 32.500 0.122 0.000 0.714 124 K HN 0.101 nan 8.250 nan 0.000 0.440 125 F N 1.449 121.429 119.950 0.050 0.000 2.102 125 F HA -0.204 4.007 4.527 -0.528 0.000 0.298 125 F C 1.614 177.424 175.800 0.017 0.000 1.105 125 F CA 1.795 59.822 58.000 0.044 0.000 1.239 125 F CB -0.393 38.633 39.000 0.043 0.000 0.991 125 F HN 0.141 nan 8.300 nan 0.000 0.474 126 N N 0.392 119.133 118.700 0.068 0.000 2.166 126 N HA -0.173 4.242 4.740 -0.540 0.000 0.186 126 N C 1.786 177.236 175.510 -0.099 0.000 1.019 126 N CA 1.525 54.554 53.050 -0.035 0.000 0.856 126 N CB -0.536 37.988 38.487 0.061 0.000 0.993 126 N HN 0.524 nan 8.380 nan 0.000 0.426 127 Q N 0.474 120.240 119.800 -0.057 0.000 2.046 127 Q HA -0.039 3.977 4.340 -0.540 0.000 0.200 127 Q C 1.537 177.483 176.000 -0.090 0.000 0.975 127 Q CA 0.920 56.690 55.803 -0.055 0.000 0.836 127 Q CB 0.059 28.784 28.738 -0.022 0.000 0.896 127 Q HN 0.286 nan 8.270 nan 0.000 0.428 128 E N 0.874 121.006 120.200 -0.114 0.000 2.208 128 E HA -0.145 3.881 4.350 -0.540 0.000 0.193 128 E C 1.704 178.194 176.600 -0.183 0.000 0.988 128 E CA 0.950 57.282 56.400 -0.114 0.000 0.828 128 E CB -0.003 29.658 29.700 -0.064 0.000 0.763 128 E HN 0.462 nan 8.360 nan 0.000 0.478 129 K N 0.388 120.590 120.400 -0.331 0.000 2.365 129 K HA 0.022 4.018 4.320 -0.540 0.000 0.199 129 K C 1.367 177.856 176.600 -0.185 0.000 1.045 129 K CA 0.913 56.998 56.287 -0.337 0.000 0.962 129 K CB -0.095 32.054 32.500 -0.584 0.000 0.759 129 K HN 0.021 nan 8.250 nan 0.000 0.469 130 G N 1.516 110.231 108.800 -0.143 0.000 2.611 130 G HA2 -0.439 3.197 3.960 -0.540 0.000 0.301 130 G HA3 -0.439 3.197 3.960 -0.540 0.000 0.301 130 G C 0.736 175.588 174.900 -0.080 0.000 1.233 130 G CA 1.087 46.134 45.100 -0.088 0.000 0.993 130 G HN 0.609 nan 8.290 nan 0.000 0.553 131 S N 0.387 116.052 115.700 -0.058 0.000 2.597 131 S HA 0.376 4.522 4.470 -0.540 0.000 0.224 131 S C 0.853 175.425 174.600 -0.046 0.000 0.955 131 S CA 0.433 58.605 58.200 -0.046 0.000 0.933 131 S CB 0.218 63.399 63.200 -0.032 0.000 0.788 131 S HN 0.713 nan 8.310 nan 0.000 0.488 132 R N 2.498 122.963 120.500 -0.058 0.000 2.389 132 R HA 0.373 4.389 4.340 -0.540 0.000 0.295 132 R C -2.753 173.516 176.300 -0.052 0.000 1.075 132 R CA -1.695 54.379 56.100 -0.042 0.000 1.005 132 R CB -0.210 30.067 30.300 -0.038 0.000 0.987 132 R HN 0.179 nan 8.270 nan 0.000 0.452 133 P HA -0.092 nan 4.420 nan 0.000 0.266 133 P C -0.664 176.551 177.300 -0.141 0.000 1.195 133 P CA 0.099 63.135 63.100 -0.108 0.000 0.768 133 P CB 0.524 32.145 31.700 -0.132 0.000 0.838 134 E N 2.468 122.575 120.200 -0.155 0.000 2.250 134 E HA 0.346 4.372 4.350 -0.540 0.000 0.269 134 E C -0.689 175.709 176.600 -0.338 0.000 1.018 134 E CA -0.759 55.598 56.400 -0.072 0.000 0.873 134 E CB 0.917 30.680 29.700 0.104 0.000 1.134 134 E HN 0.493 nan 8.360 nan 0.000 0.403 135 H N 0.542 119.616 119.070 0.006 0.000 2.679 135 H HA 0.317 4.548 4.556 -0.542 0.000 0.360 135 H C -0.998 174.276 175.328 -0.091 0.000 1.105 135 H CA -0.919 55.111 56.048 -0.030 0.000 1.196 135 H CB 2.039 31.792 29.762 -0.014 0.000 1.636 135 H HN 0.272 nan 8.280 nan 0.000 0.531 136 V N 3.668 123.594 119.914 0.020 0.000 2.383 136 V HA 0.056 3.852 4.120 -0.540 0.000 0.275 136 V C 0.950 177.072 176.094 0.046 0.000 1.036 136 V CA -0.262 62.023 62.300 -0.026 0.000 0.889 136 V CB 1.440 33.267 31.823 0.006 0.000 0.985 136 V HN 0.623 nan 8.190 nan 0.000 0.459 137 V N 3.874 123.824 119.914 0.060 0.000 3.212 137 V HA 0.101 3.897 4.120 -0.540 0.000 0.244 137 V C 0.423 176.584 176.094 0.112 0.000 1.151 137 V CA 0.249 62.588 62.300 0.064 0.000 1.119 137 V CB -0.132 31.698 31.823 0.013 0.000 0.838 137 V HN 0.757 nan 8.190 nan 0.000 0.470 138 Y N 4.088 124.438 120.300 0.083 0.000 2.309 138 Y HA 0.538 4.801 4.550 -0.478 0.000 0.327 138 Y C 0.514 176.411 175.900 -0.004 0.000 1.172 138 Y CA -0.938 57.180 58.100 0.030 0.000 1.280 138 Y CB 0.436 38.905 38.460 0.014 0.000 1.234 138 Y HN 0.309 nan 8.280 nan 0.000 0.512 139 R N 1.721 121.565 120.500 -1.094 0.000 2.740 139 R HA 0.423 4.439 4.340 -0.540 0.000 0.273 139 R C 0.376 175.991 176.300 -1.142 0.000 0.998 139 R CA -0.207 55.398 56.100 -0.825 0.000 0.900 139 R CB 1.238 31.320 30.300 -0.364 0.000 1.223 139 R HN 0.634 nan 8.270 nan 0.000 0.466 140 S N -0.345 115.018 115.700 -0.561 0.000 2.442 140 S HA -0.183 3.963 4.470 -0.540 0.000 0.236 140 S C 1.429 175.877 174.600 -0.254 0.000 1.007 140 S CA 1.457 59.469 58.200 -0.312 0.000 0.965 140 S CB -0.639 62.490 63.200 -0.117 0.000 0.773 140 S HN 0.819 nan 8.310 nan 0.000 0.504 141 T N -1.115 113.288 114.554 -0.252 0.000 3.148 141 T HA 0.235 4.261 4.350 -0.540 0.000 0.253 141 T C 0.811 175.416 174.700 -0.158 0.000 1.134 141 T CA -0.219 61.785 62.100 -0.161 0.000 1.051 141 T CB -1.353 67.444 68.868 -0.119 0.000 0.959 141 T HN 0.389 nan 8.240 nan 0.000 0.525 142 c N 3.642 122.087 118.600 -0.257 0.000 2.611 142 c HA 0.253 4.499 4.570 -0.540 0.000 0.416 142 c C -1.594 172.480 174.090 -0.027 0.000 1.366 142 c CA -1.227 55.019 56.329 -0.139 0.000 1.761 142 c CB -0.152 42.242 42.510 -0.194 0.000 2.619 142 c HN 0.412 nan 8.230 nan 0.000 0.606 143 P HA 0.072 nan 4.420 nan 0.000 0.269 143 P C -0.196 177.160 177.300 0.093 0.000 1.215 143 P CA 0.025 63.144 63.100 0.031 0.000 0.780 143 P CB 0.401 32.105 31.700 0.007 0.000 0.898 144 N N 0.757 119.490 118.700 0.055 0.000 2.374 144 N HA 0.028 4.444 4.740 -0.540 0.000 0.241 144 N C 0.235 175.715 175.510 -0.049 0.000 1.262 144 N CA 0.075 53.160 53.050 0.060 0.000 0.880 144 N CB -0.057 38.437 38.487 0.011 0.000 1.105 144 N HN 0.319 nan 8.380 nan 0.000 0.438 145 L N 1.728 122.875 121.223 -0.126 0.000 2.473 145 L HA 0.185 4.201 4.340 -0.540 0.000 0.268 145 L C -1.652 175.074 176.870 -0.241 0.000 1.215 145 L CA -1.437 53.192 54.840 -0.352 0.000 0.823 145 L CB -0.290 41.534 42.059 -0.392 0.000 1.099 145 L HN 0.298 nan 8.230 nan 0.000 0.483 146 P HA 0.286 nan 4.420 nan 0.000 0.265 146 P C -0.584 176.669 177.300 -0.078 0.000 1.193 146 P CA 0.270 63.293 63.100 -0.128 0.000 0.765 146 P CB 0.875 32.529 31.700 -0.077 0.000 0.823 147 A N 0.000 122.790 122.820 -0.050 0.000 2.254 147 A HA 0.000 3.996 4.320 -0.540 0.000 0.244 147 A CA 0.000 52.019 52.037 -0.029 0.000 0.836 147 A CB 0.000 18.984 19.000 -0.026 0.000 0.831 147 A HN 0.000 nan 8.150 nan 0.000 0.486