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 3ef4_1_C DATA FIRST_RESID 1 DATA SEQUENCE AEHIVEMRNK DDAGNTMVFQ PGFVKVEAGD TVKFVPTDKS HNAESVREVW DATA SEQUENCE PEGVAPVKGG FSKEVVFNAE KEGLYVLKCA PHYGMGMVVL VQVGKPVNLD DATA SEQUENCE QIKEYKATGL AKKRLDGEIA KVVQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.558 177.584 -0.044 0.000 1.274 1 A CA 0.000 52.003 52.037 -0.056 0.000 0.836 1 A CB 0.000 18.942 19.000 -0.096 0.000 0.831 2 E N 1.535 121.667 120.200 -0.114 0.000 2.197 2 E HA 0.509 4.858 4.350 -0.001 0.000 0.281 2 E C -0.951 175.527 176.600 -0.203 0.000 0.995 2 E CA -0.481 55.867 56.400 -0.088 0.000 0.808 2 E CB 0.584 30.236 29.700 -0.081 0.000 1.093 2 E HN 0.698 nan 8.360 nan 0.000 0.394 3 H N 4.462 123.469 119.070 -0.105 0.000 2.492 3 H HA 0.336 4.892 4.556 -0.002 0.000 0.345 3 H C -0.243 174.990 175.328 -0.159 0.000 1.136 3 H CA -0.879 55.098 56.048 -0.118 0.000 1.202 3 H CB 1.324 31.009 29.762 -0.129 0.000 1.524 3 H HN 0.409 nan 8.280 nan 0.000 0.506 4 I N 3.323 123.867 120.570 -0.044 0.000 2.412 4 I HA 0.181 4.350 4.170 -0.001 0.000 0.296 4 I C 0.144 176.201 176.117 -0.100 0.000 0.987 4 I CA -0.704 60.542 61.300 -0.090 0.000 1.180 4 I CB 1.733 39.703 38.000 -0.051 0.000 1.340 4 I HN 0.219 nan 8.210 nan 0.000 0.455 5 V N 6.112 125.921 119.914 -0.175 0.000 2.444 5 V HA 0.305 4.424 4.120 -0.001 0.000 0.294 5 V C 0.101 176.259 176.094 0.106 0.000 1.022 5 V CA -0.829 61.439 62.300 -0.053 0.000 0.850 5 V CB 1.884 33.605 31.823 -0.170 0.000 0.992 5 V HN 0.662 nan 8.190 nan 0.000 0.426 6 E N 4.666 124.945 120.200 0.131 0.000 2.283 6 E HA 0.430 4.779 4.350 -0.001 0.000 0.278 6 E C -0.691 175.987 176.600 0.129 0.000 1.027 6 E CA -0.408 56.060 56.400 0.112 0.000 0.843 6 E CB 1.440 31.170 29.700 0.051 0.000 1.062 6 E HN 0.571 nan 8.360 nan 0.000 0.401 7 M N 3.649 123.278 119.600 0.047 0.000 2.077 7 M HA 0.269 4.748 4.480 -0.001 0.000 0.348 7 M C -0.121 175.966 176.300 -0.355 0.000 1.252 7 M CA 0.266 55.423 55.300 -0.239 0.000 1.096 7 M CB 0.500 33.001 32.600 -0.166 0.000 1.568 7 M HN 0.166 nan 8.290 nan 0.000 0.456 8 R N 1.485 121.704 120.500 -0.468 0.000 2.686 8 R HA 0.393 4.732 4.340 -0.001 0.000 0.286 8 R C 0.258 176.404 176.300 -0.256 0.000 0.969 8 R CA -0.978 54.970 56.100 -0.253 0.000 0.898 8 R CB 1.334 31.564 30.300 -0.116 0.000 1.183 8 R HN 0.538 nan 8.270 nan 0.000 0.456 9 N N 0.675 119.362 118.700 -0.020 0.000 2.244 9 N HA -0.113 4.626 4.740 -0.001 0.000 0.183 9 N C 0.118 175.602 175.510 -0.043 0.000 1.016 9 N CA 1.057 54.119 53.050 0.019 0.000 0.866 9 N CB 0.100 38.619 38.487 0.053 0.000 0.980 9 N HN 0.487 nan 8.380 nan 0.000 0.430 10 K N -0.498 119.879 120.400 -0.040 0.000 2.579 10 K HA 0.439 4.758 4.320 -0.001 0.000 0.284 10 K C -1.792 174.795 176.600 -0.021 0.000 0.990 10 K CA -1.066 55.203 56.287 -0.031 0.000 0.880 10 K CB 1.444 33.934 32.500 -0.017 0.000 1.488 10 K HN 0.094 nan 8.250 nan 0.000 0.425 11 D N -1.197 119.196 120.400 -0.011 0.000 2.621 11 D HA 0.393 5.032 4.640 -0.001 0.000 0.255 11 D C 0.054 176.356 176.300 0.004 0.000 1.122 11 D CA -0.521 53.480 54.000 0.001 0.000 1.096 11 D CB 0.657 41.464 40.800 0.010 0.000 1.282 11 D HN 0.526 nan 8.370 nan 0.000 0.619 12 D N -1.232 119.174 120.400 0.009 0.000 2.363 12 D HA 0.170 4.809 4.640 -0.001 0.000 0.220 12 D C 1.099 177.404 176.300 0.009 0.000 0.994 12 D CA 0.806 54.811 54.000 0.009 0.000 0.890 12 D CB 0.002 40.808 40.800 0.010 0.000 0.906 12 D HN 0.455 nan 8.370 nan 0.000 0.530 13 A N -0.473 122.354 122.820 0.011 0.000 2.345 13 A HA 0.537 4.856 4.320 -0.001 0.000 0.225 13 A C 1.845 179.434 177.584 0.008 0.000 1.243 13 A CA 0.547 52.591 52.037 0.011 0.000 0.875 13 A CB -0.208 18.801 19.000 0.015 0.000 0.929 13 A HN 0.200 nan 8.150 nan 0.000 0.502 14 G N -0.284 108.518 108.800 0.005 0.000 2.199 14 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.254 14 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.254 14 G C 0.010 174.910 174.900 -0.000 0.000 0.982 14 G CA 0.056 45.157 45.100 0.002 0.000 0.632 14 G HN 0.515 nan 8.290 nan 0.000 0.529 15 N N 1.692 120.394 118.700 0.003 0.000 2.518 15 N HA 0.437 5.176 4.740 -0.001 0.000 0.266 15 N C 0.549 176.052 175.510 -0.012 0.000 1.196 15 N CA 1.077 54.127 53.050 0.001 0.000 0.947 15 N CB 1.169 39.663 38.487 0.011 0.000 1.098 15 N HN 0.638 nan 8.380 nan 0.000 0.450 16 T N -1.333 113.210 114.554 -0.019 0.000 2.918 16 T HA 0.451 4.800 4.350 -0.001 0.000 0.286 16 T C 0.295 174.958 174.700 -0.062 0.000 1.026 16 T CA -0.822 61.252 62.100 -0.042 0.000 1.031 16 T CB 0.954 69.796 68.868 -0.042 0.000 1.046 16 T HN 0.358 nan 8.240 nan 0.000 0.479 17 M N 0.591 120.124 119.600 -0.112 0.000 3.409 17 M HA -0.107 4.372 4.480 -0.001 0.000 0.169 17 M C -0.309 175.898 176.300 -0.155 0.000 1.372 17 M CA 0.043 55.243 55.300 -0.167 0.000 0.890 17 M CB -2.971 29.535 32.600 -0.155 0.000 1.283 17 M HN 1.123 nan 8.290 nan 0.000 0.603 18 V N -0.949 118.829 119.914 -0.226 0.000 2.735 18 V HA 0.867 4.986 4.120 -0.001 0.000 0.310 18 V C -0.223 175.722 176.094 -0.248 0.000 1.061 18 V CA -1.066 61.151 62.300 -0.139 0.000 0.913 18 V CB 2.539 34.342 31.823 -0.033 0.000 1.005 18 V HN 0.281 nan 8.190 nan 0.000 0.428 19 F N 2.386 122.351 119.950 0.025 0.000 2.404 19 F HA 0.636 5.162 4.527 -0.002 0.000 0.345 19 F C 0.502 176.337 175.800 0.059 0.000 1.110 19 F CA 0.076 58.111 58.000 0.058 0.000 1.130 19 F CB 1.469 40.549 39.000 0.133 0.000 1.129 19 F HN 0.701 nan 8.300 nan 0.000 0.500 20 Q N 6.160 126.097 119.800 0.228 0.000 2.309 20 Q HA 0.378 4.717 4.340 -0.001 0.000 0.270 20 Q C -2.744 173.328 176.000 0.120 0.000 1.023 20 Q CA -2.267 53.621 55.803 0.141 0.000 0.758 20 Q CB 2.231 31.015 28.738 0.077 0.000 1.247 20 Q HN 0.258 nan 8.270 nan 0.000 0.455 21 P HA 0.128 nan 4.420 nan 0.000 0.276 21 P C 0.151 177.554 177.300 0.172 0.000 1.252 21 P CA -0.034 63.141 63.100 0.124 0.000 0.802 21 P CB 1.120 32.878 31.700 0.097 0.000 1.035 22 G N -0.223 108.695 108.800 0.197 0.000 2.623 22 G HA2 0.028 3.987 3.960 -0.001 0.000 0.214 22 G HA3 0.028 3.987 3.960 -0.001 0.000 0.214 22 G C -0.229 174.820 174.900 0.249 0.000 1.138 22 G CA 0.298 45.538 45.100 0.234 0.000 0.794 22 G HN 0.490 nan 8.290 nan 0.000 0.535 23 F N 0.262 120.256 119.950 0.074 0.000 2.547 23 F HA 0.683 5.209 4.527 -0.002 0.000 0.316 23 F C -1.336 174.484 175.800 0.033 0.000 1.121 23 F CA -1.542 56.488 58.000 0.050 0.000 0.911 23 F CB 2.334 41.360 39.000 0.044 0.000 1.179 23 F HN -0.085 nan 8.300 nan 0.000 0.443 24 V N 6.212 125.606 119.914 -0.867 0.000 2.733 24 V HA 0.534 4.653 4.120 -0.001 0.000 0.306 24 V C -1.621 173.946 176.094 -0.878 0.000 1.084 24 V CA -0.636 61.250 62.300 -0.690 0.000 0.905 24 V CB 1.909 33.526 31.823 -0.344 0.000 1.010 24 V HN 0.794 nan 8.190 nan 0.000 0.424 25 K N 5.656 125.673 120.400 -0.638 0.000 2.234 25 K HA 0.760 5.079 4.320 -0.001 0.000 0.277 25 K C -0.754 175.641 176.600 -0.342 0.000 1.038 25 K CA -0.088 55.975 56.287 -0.375 0.000 0.888 25 K CB 1.405 33.844 32.500 -0.101 0.000 1.091 25 K HN 0.911 nan 8.250 nan 0.000 0.467 26 V N -0.319 119.423 119.914 -0.288 0.000 3.156 26 V HA 0.715 4.834 4.120 -0.001 0.000 0.311 26 V C -1.002 175.026 176.094 -0.110 0.000 1.208 26 V CA -0.837 61.290 62.300 -0.288 0.000 1.063 26 V CB 2.039 33.626 31.823 -0.393 0.000 1.098 26 V HN 0.688 nan 8.190 nan 0.000 0.452 27 E N 0.567 120.727 120.200 -0.067 0.000 2.299 27 E HA 0.714 5.064 4.350 -0.001 0.000 0.265 27 E C -0.091 176.477 176.600 -0.053 0.000 0.911 27 E CA -0.554 55.825 56.400 -0.035 0.000 0.789 27 E CB 1.977 31.671 29.700 -0.010 0.000 1.246 27 E HN 1.249 nan 8.360 nan 0.000 0.427 28 A N 0.212 123.005 122.820 -0.045 0.000 2.567 28 A HA 0.365 4.684 4.320 -0.001 0.000 0.240 28 A C 1.232 178.775 177.584 -0.068 0.000 1.053 28 A CA 1.321 53.320 52.037 -0.064 0.000 0.755 28 A CB -0.622 18.354 19.000 -0.039 0.000 0.978 28 A HN 0.859 nan 8.150 nan 0.000 0.507 29 G N 2.067 110.808 108.800 -0.097 0.000 2.213 29 G HA2 -0.190 3.769 3.960 -0.001 0.000 0.236 29 G HA3 -0.190 3.769 3.960 -0.001 0.000 0.236 29 G C 0.030 174.879 174.900 -0.085 0.000 0.991 29 G CA 0.374 45.424 45.100 -0.083 0.000 0.629 29 G HN 0.823 nan 8.290 nan 0.000 0.517 30 D N 1.109 121.457 120.400 -0.087 0.000 2.377 30 D HA 0.580 5.219 4.640 -0.001 0.000 0.245 30 D C 1.014 177.245 176.300 -0.115 0.000 1.196 30 D CA 1.088 55.056 54.000 -0.052 0.000 0.962 30 D CB 1.084 41.890 40.800 0.010 0.000 1.127 30 D HN 0.523 nan 8.370 nan 0.000 0.471 31 T N -3.083 111.437 114.554 -0.056 0.000 2.908 31 T HA 0.656 5.005 4.350 -0.001 0.000 0.290 31 T C -0.600 174.085 174.700 -0.026 0.000 1.034 31 T CA -0.873 61.173 62.100 -0.090 0.000 1.010 31 T CB 1.249 70.077 68.868 -0.067 0.000 1.068 31 T HN 0.026 nan 8.240 nan 0.000 0.481 32 V N 2.015 121.908 119.914 -0.036 0.000 2.407 32 V HA 0.526 4.645 4.120 -0.001 0.000 0.291 32 V C -0.082 175.890 176.094 -0.203 0.000 1.018 32 V CA -0.873 61.352 62.300 -0.125 0.000 0.842 32 V CB 1.487 33.231 31.823 -0.132 0.000 0.996 32 V HN 0.990 nan 8.190 nan 0.000 0.426 33 K N 4.557 124.809 120.400 -0.246 0.000 2.263 33 K HA 0.560 4.879 4.320 -0.001 0.000 0.272 33 K C -1.338 175.096 176.600 -0.277 0.000 1.033 33 K CA -0.479 55.723 56.287 -0.142 0.000 0.884 33 K CB 0.689 33.162 32.500 -0.046 0.000 1.107 33 K HN 0.471 nan 8.250 nan 0.000 0.460 34 F N 4.449 124.445 119.950 0.077 0.000 2.411 34 F HA 0.219 4.745 4.527 -0.001 0.000 0.355 34 F C 0.290 176.146 175.800 0.093 0.000 1.117 34 F CA -0.719 57.343 58.000 0.103 0.000 1.139 34 F CB 1.335 40.406 39.000 0.119 0.000 1.120 34 F HN 0.150 nan 8.300 nan 0.000 0.493 35 V N 1.806 121.845 119.914 0.207 0.000 2.680 35 V HA 0.628 4.748 4.120 -0.001 0.000 0.309 35 V C -2.616 173.547 176.094 0.114 0.000 1.052 35 V CA -2.723 59.652 62.300 0.125 0.000 0.908 35 V CB 1.942 33.804 31.823 0.065 0.000 1.001 35 V HN 0.525 nan 8.190 nan 0.000 0.431 36 P HA 0.189 nan 4.420 nan 0.000 0.225 36 P C 0.823 178.152 177.300 0.048 0.000 1.813 36 P CA -0.015 63.121 63.100 0.060 0.000 1.013 36 P CB 0.247 31.957 31.700 0.018 0.000 1.961 37 T N -0.835 113.747 114.554 0.048 0.000 2.665 37 T HA -0.090 4.259 4.350 -0.001 0.000 0.268 37 T C 0.745 175.468 174.700 0.038 0.000 1.035 37 T CA 1.444 63.563 62.100 0.033 0.000 1.151 37 T CB -0.279 68.602 68.868 0.020 0.000 0.862 37 T HN 0.356 nan 8.240 nan 0.000 0.438 38 D N 1.232 121.673 120.400 0.069 0.000 2.198 38 D HA 0.307 4.946 4.640 -0.001 0.000 0.247 38 D C -0.071 176.305 176.300 0.126 0.000 1.010 38 D CA -0.558 53.503 54.000 0.101 0.000 0.880 38 D CB 1.406 42.293 40.800 0.145 0.000 1.209 38 D HN 0.426 nan 8.370 nan 0.000 0.451 39 K N -0.934 119.477 120.400 0.018 0.000 2.180 39 K HA 0.345 4.664 4.320 -0.001 0.000 0.251 39 K C -0.025 176.427 176.600 -0.246 0.000 1.014 39 K CA -0.485 55.747 56.287 -0.093 0.000 0.913 39 K CB 0.524 32.973 32.500 -0.086 0.000 1.008 39 K HN 0.251 nan 8.250 nan 0.000 0.490 40 S N -0.033 115.387 115.700 -0.468 0.000 3.696 40 S HA -0.101 4.368 4.470 -0.001 0.000 0.302 40 S C -0.708 173.515 174.600 -0.629 0.000 1.182 40 S CA 0.634 58.445 58.200 -0.648 0.000 0.857 40 S CB -1.968 61.171 63.200 -0.102 0.000 0.960 40 S HN 0.745 nan 8.310 nan 0.000 0.559 41 H N 1.114 119.996 119.070 -0.313 0.000 2.797 41 H HA 0.763 5.318 4.556 -0.001 0.000 0.362 41 H C 0.450 175.696 175.328 -0.137 0.000 1.183 41 H CA -0.562 55.430 56.048 -0.093 0.000 1.197 41 H CB 1.344 31.074 29.762 -0.054 0.000 1.835 41 H HN 0.516 nan 8.280 nan 0.000 0.567 42 N N -0.301 118.497 118.700 0.164 0.000 2.902 42 N HA 0.554 5.293 4.740 -0.001 0.000 0.268 42 N C -1.700 173.918 175.510 0.180 0.000 1.450 42 N CA -0.746 52.383 53.050 0.131 0.000 0.819 42 N CB 1.946 40.511 38.487 0.130 0.000 1.540 42 N HN 0.614 nan 8.380 nan 0.000 0.545 43 A N -0.227 122.636 122.820 0.072 0.000 2.374 43 A HA 0.680 4.999 4.320 -0.001 0.000 0.305 43 A C -1.046 176.394 177.584 -0.239 0.000 1.053 43 A CA -0.524 51.450 52.037 -0.104 0.000 0.726 43 A CB 0.876 19.594 19.000 -0.470 0.000 1.229 43 A HN 0.849 nan 8.150 nan 0.000 0.431 44 E N 1.185 121.210 120.200 -0.292 0.000 2.392 44 E HA 0.549 4.898 4.350 -0.001 0.000 0.279 44 E C -0.983 175.353 176.600 -0.440 0.000 0.964 44 E CA -0.850 55.346 56.400 -0.339 0.000 0.777 44 E CB 1.194 30.754 29.700 -0.233 0.000 1.249 44 E HN 0.335 nan 8.360 nan 0.000 0.449 45 S N 0.702 116.032 115.700 -0.616 0.000 2.558 45 S HA 0.047 4.517 4.470 -0.001 0.000 0.288 45 S C 0.223 174.585 174.600 -0.397 0.000 1.318 45 S CA -0.490 57.279 58.200 -0.719 0.000 1.056 45 S CB 0.587 62.959 63.200 -1.380 0.000 0.853 45 S HN 0.374 nan 8.310 nan 0.000 0.505 46 V N 5.817 125.593 119.914 -0.231 0.000 2.352 46 V HA 0.096 4.215 4.120 -0.001 0.000 0.253 46 V C 1.599 177.624 176.094 -0.116 0.000 1.083 46 V CA -0.133 62.048 62.300 -0.199 0.000 0.993 46 V CB -0.040 31.671 31.823 -0.186 0.000 1.111 46 V HN 0.761 nan 8.190 nan 0.000 0.490 47 R N 2.757 123.180 120.500 -0.129 0.000 2.148 47 R HA -0.085 4.254 4.340 -0.001 0.000 0.227 47 R C 1.668 177.956 176.300 -0.019 0.000 1.103 47 R CA 0.848 56.908 56.100 -0.066 0.000 0.983 47 R CB 0.143 30.387 30.300 -0.092 0.000 0.874 47 R HN 0.693 nan 8.270 nan 0.000 0.451 48 E N 0.726 120.883 120.200 -0.071 0.000 2.333 48 E HA -0.099 4.250 4.350 -0.001 0.000 0.198 48 E C 1.497 178.004 176.600 -0.155 0.000 1.007 48 E CA 1.438 57.791 56.400 -0.078 0.000 0.845 48 E CB 0.260 29.939 29.700 -0.035 0.000 0.766 48 E HN 0.262 nan 8.360 nan 0.000 0.507 49 V N -3.732 116.050 119.914 -0.219 0.000 3.398 49 V HA 0.205 4.324 4.120 -0.001 0.000 0.298 49 V C 0.339 176.385 176.094 -0.080 0.000 1.496 49 V CA -0.849 61.327 62.300 -0.207 0.000 1.044 49 V CB -0.238 31.352 31.823 -0.388 0.000 0.880 49 V HN 0.170 nan 8.190 nan 0.000 0.443 50 W N 3.341 124.525 121.300 -0.192 0.000 2.216 50 W HA 0.392 5.052 4.660 -0.001 0.000 0.326 50 W C -2.640 173.809 176.519 -0.117 0.000 1.319 50 W CA -1.968 55.289 57.345 -0.145 0.000 1.213 50 W CB 1.279 30.685 29.460 -0.090 0.000 1.171 50 W HN 0.171 nan 8.180 nan 0.000 0.557 51 P HA -0.123 nan 4.420 nan 0.000 0.261 51 P C 0.797 178.109 177.300 0.021 0.000 1.203 51 P CA 0.624 63.583 63.100 -0.236 0.000 0.767 51 P CB 0.451 31.906 31.700 -0.408 0.000 0.785 52 E N 3.545 123.782 120.200 0.063 0.000 2.160 52 E HA -0.136 4.213 4.350 -0.001 0.000 0.195 52 E C 1.613 178.289 176.600 0.127 0.000 0.991 52 E CA 1.593 58.068 56.400 0.125 0.000 0.810 52 E CB -0.480 29.264 29.700 0.072 0.000 0.742 52 E HN 0.573 nan 8.360 nan 0.000 0.466 53 G N 0.686 109.535 108.800 0.082 0.000 3.210 53 G HA2 0.167 4.126 3.960 -0.001 0.000 0.220 53 G HA3 0.167 4.126 3.960 -0.001 0.000 0.220 53 G C 0.129 175.105 174.900 0.127 0.000 1.200 53 G CA -0.138 45.013 45.100 0.086 0.000 0.834 53 G HN 0.040 nan 8.290 nan 0.000 0.524 54 V N 0.812 120.847 119.914 0.203 0.000 2.495 54 V HA 0.668 4.787 4.120 -0.001 0.000 0.298 54 V C 0.592 176.968 176.094 0.471 0.000 1.031 54 V CA -1.337 61.145 62.300 0.304 0.000 0.871 54 V CB 1.405 33.422 31.823 0.322 0.000 0.988 54 V HN 0.336 nan 8.190 nan 0.000 0.432 55 A N 7.586 130.616 122.820 0.350 0.000 2.540 55 A HA 0.455 4.775 4.320 -0.001 0.000 0.239 55 A C -2.076 175.691 177.584 0.305 0.000 1.061 55 A CA -0.501 51.693 52.037 0.260 0.000 0.758 55 A CB -0.441 18.657 19.000 0.164 0.000 0.991 55 A HN 0.641 nan 8.150 nan 0.000 0.502 56 P HA 0.302 nan 4.420 nan 0.000 0.274 56 P C -0.641 176.461 177.300 -0.331 0.000 1.237 56 P CA -0.272 62.516 63.100 -0.521 0.000 0.793 56 P CB 0.613 32.011 31.700 -0.503 0.000 0.977 57 V N 2.247 121.832 119.914 -0.549 0.000 2.427 57 V HA 0.388 4.508 4.120 -0.001 0.000 0.286 57 V C 0.415 176.324 176.094 -0.307 0.000 1.034 57 V CA -0.094 62.027 62.300 -0.298 0.000 0.893 57 V CB 0.877 32.546 31.823 -0.257 0.000 0.982 57 V HN 0.536 nan 8.190 nan 0.000 0.452 58 K N 3.461 123.758 120.400 -0.172 0.000 2.705 58 K HA 0.546 4.865 4.320 -0.001 0.000 0.238 58 K C 0.002 176.560 176.600 -0.070 0.000 0.996 58 K CA -0.313 55.887 56.287 -0.144 0.000 1.007 58 K CB 1.109 33.533 32.500 -0.126 0.000 1.206 58 K HN 0.867 nan 8.250 nan 0.000 0.488 59 G N 1.552 110.316 108.800 -0.060 0.000 2.503 59 G HA2 0.427 4.386 3.960 -0.001 0.000 0.257 59 G HA3 0.427 4.386 3.960 -0.001 0.000 0.257 59 G C 0.117 175.033 174.900 0.027 0.000 1.214 59 G CA -0.490 44.609 45.100 -0.001 0.000 0.839 59 G HN 0.602 nan 8.290 nan 0.000 0.559 60 G N -0.538 108.290 108.800 0.046 0.000 2.569 60 G HA2 0.385 4.344 3.960 -0.001 0.000 0.249 60 G HA3 0.385 4.344 3.960 -0.001 0.000 0.249 60 G C -0.324 174.643 174.900 0.112 0.000 1.216 60 G CA -0.693 44.453 45.100 0.077 0.000 0.845 60 G HN 0.557 nan 8.290 nan 0.000 0.568 61 F N 1.183 121.132 119.950 -0.001 0.000 2.541 61 F HA 0.268 4.795 4.527 -0.000 0.000 0.378 61 F C 1.380 177.190 175.800 0.015 0.000 1.068 61 F CA 1.017 59.016 58.000 -0.001 0.000 1.199 61 F CB 0.631 39.618 39.000 -0.021 0.000 1.091 61 F HN 0.567 nan 8.300 nan 0.000 0.555 62 S N 2.412 117.765 115.700 -0.577 0.000 3.490 62 S HA -0.184 4.285 4.470 -0.001 0.000 0.301 62 S C -0.383 174.135 174.600 -0.137 0.000 1.233 62 S CA 0.678 58.623 58.200 -0.425 0.000 0.914 62 S CB -1.000 61.906 63.200 -0.490 0.000 1.047 62 S HN 0.610 nan 8.310 nan 0.000 0.602 63 K N 1.322 121.690 120.400 -0.053 0.000 2.328 63 K HA 0.393 4.712 4.320 -0.001 0.000 0.246 63 K C 0.137 176.767 176.600 0.049 0.000 0.955 63 K CA -0.766 55.526 56.287 0.007 0.000 0.817 63 K CB 0.915 33.431 32.500 0.027 0.000 1.208 63 K HN 0.289 nan 8.250 nan 0.000 0.432 64 E N 1.526 121.763 120.200 0.062 0.000 2.418 64 E HA 0.138 4.487 4.350 -0.001 0.000 0.261 64 E C -1.168 175.499 176.600 0.111 0.000 1.070 64 E CA -0.013 56.446 56.400 0.099 0.000 0.931 64 E CB 1.063 30.808 29.700 0.075 0.000 0.954 64 E HN 0.254 nan 8.360 nan 0.000 0.439 65 V N 4.216 124.235 119.914 0.175 0.000 3.048 65 V HA 0.359 4.478 4.120 -0.001 0.000 0.303 65 V C -1.343 174.916 176.094 0.276 0.000 1.214 65 V CA -0.768 61.638 62.300 0.176 0.000 0.984 65 V CB 2.229 34.128 31.823 0.127 0.000 1.054 65 V HN 0.493 nan 8.190 nan 0.000 0.430 66 V N 6.333 126.375 119.914 0.213 0.000 2.513 66 V HA 0.642 4.761 4.120 -0.001 0.000 0.299 66 V C -0.966 175.310 176.094 0.303 0.000 1.035 66 V CA -0.548 61.883 62.300 0.218 0.000 0.889 66 V CB 1.698 33.580 31.823 0.099 0.000 0.988 66 V HN 0.806 nan 8.190 nan 0.000 0.440 67 F N 6.641 126.700 119.950 0.181 0.000 2.411 67 F HA 0.559 5.085 4.527 -0.002 0.000 0.352 67 F C 0.160 175.977 175.800 0.029 0.000 1.123 67 F CA -1.067 57.015 58.000 0.138 0.000 1.044 67 F CB 1.065 40.209 39.000 0.241 0.000 1.135 67 F HN 0.476 nan 8.300 nan 0.000 0.461 68 N N 5.588 124.008 118.700 -0.466 0.000 2.469 68 N HA 0.289 5.028 4.740 -0.001 0.000 0.239 68 N C -0.509 174.390 175.510 -1.018 0.000 1.053 68 N CA -0.155 52.571 53.050 -0.541 0.000 0.937 68 N CB 1.413 39.751 38.487 -0.249 0.000 1.163 68 N HN 0.698 nan 8.380 nan 0.000 0.509 69 A N 2.159 124.357 122.820 -1.036 0.000 2.438 69 A HA 0.158 4.477 4.320 -0.001 0.000 0.280 69 A C 0.832 178.151 177.584 -0.441 0.000 1.160 69 A CA 0.177 51.660 52.037 -0.923 0.000 0.821 69 A CB 0.429 19.126 19.000 -0.504 0.000 1.101 69 A HN 0.558 nan 8.150 nan 0.000 0.515 70 E N 1.817 121.816 120.200 -0.335 0.000 3.100 70 E HA 0.098 4.447 4.350 -0.001 0.000 0.191 70 E C 0.231 176.800 176.600 -0.052 0.000 1.097 70 E CA 0.241 56.550 56.400 -0.153 0.000 1.339 70 E CB -0.184 29.440 29.700 -0.127 0.000 1.330 70 E HN 0.704 nan 8.360 nan 0.000 0.511 71 K N 2.247 122.657 120.400 0.018 0.000 2.276 71 K HA 0.116 4.436 4.320 -0.001 0.000 0.283 71 K C -0.211 176.481 176.600 0.153 0.000 1.044 71 K CA 0.003 56.340 56.287 0.085 0.000 0.944 71 K CB 0.759 33.329 32.500 0.116 0.000 1.012 71 K HN -0.070 nan 8.250 nan 0.000 0.472 72 E N 1.463 121.715 120.200 0.087 0.000 2.398 72 E HA 0.257 4.606 4.350 -0.001 0.000 0.263 72 E C 0.201 176.843 176.600 0.070 0.000 1.046 72 E CA 0.445 56.898 56.400 0.088 0.000 0.908 72 E CB 0.888 30.609 29.700 0.036 0.000 0.963 72 E HN 0.854 nan 8.360 nan 0.000 0.431 73 G N 0.986 109.824 108.800 0.063 0.000 2.357 73 G HA2 0.059 4.018 3.960 -0.001 0.000 0.289 73 G HA3 0.059 4.018 3.960 -0.001 0.000 0.289 73 G C -1.629 173.185 174.900 -0.142 0.000 1.302 73 G CA -1.116 43.913 45.100 -0.119 0.000 0.936 73 G HN 0.338 nan 8.290 nan 0.000 0.513 74 L N 0.157 121.164 121.223 -0.360 0.000 2.307 74 L HA 0.646 4.985 4.340 -0.001 0.000 0.284 74 L C -1.091 175.427 176.870 -0.587 0.000 1.023 74 L CA -0.791 53.895 54.840 -0.256 0.000 0.810 74 L CB 1.616 43.601 42.059 -0.123 0.000 1.231 74 L HN 0.543 nan 8.230 nan 0.000 0.423 75 Y N 2.303 122.439 120.300 -0.273 0.000 2.326 75 Y HA 0.435 4.984 4.550 -0.002 0.000 0.331 75 Y C -0.204 175.589 175.900 -0.178 0.000 0.962 75 Y CA -0.857 56.955 58.100 -0.481 0.000 1.167 75 Y CB 1.964 39.918 38.460 -0.842 0.000 1.148 75 Y HN 0.149 nan 8.280 nan 0.000 0.463 76 V N 5.850 125.811 119.914 0.079 0.000 2.394 76 V HA 0.437 4.556 4.120 -0.001 0.000 0.282 76 V C -0.352 175.799 176.094 0.096 0.000 1.031 76 V CA -0.604 61.749 62.300 0.088 0.000 0.881 76 V CB 0.970 32.826 31.823 0.053 0.000 0.982 76 V HN 0.512 nan 8.190 nan 0.000 0.451 77 L N 5.404 126.581 121.223 -0.076 0.000 2.341 77 L HA 0.717 5.056 4.340 -0.001 0.000 0.267 77 L C -0.070 176.657 176.870 -0.239 0.000 1.009 77 L CA -0.396 54.282 54.840 -0.269 0.000 0.819 77 L CB 1.970 43.693 42.059 -0.560 0.000 1.323 77 L HN 0.751 nan 8.230 nan 0.000 0.425 78 K N -0.008 120.255 120.400 -0.228 0.000 2.400 78 K HA 0.695 5.014 4.320 -0.001 0.000 0.246 78 K C -1.195 175.511 176.600 0.176 0.000 0.995 78 K CA -0.761 55.502 56.287 -0.039 0.000 0.840 78 K CB 1.819 33.974 32.500 -0.575 0.000 1.293 78 K HN 0.520 nan 8.250 nan 0.000 0.445 79 C N 2.010 121.525 119.300 0.358 0.000 2.303 79 C HA 0.532 4.991 4.460 -0.001 0.000 0.341 79 C C 1.710 176.777 174.990 0.129 0.000 1.244 79 C CA -0.028 59.128 59.018 0.230 0.000 1.765 79 C CB -0.784 27.062 27.740 0.177 0.000 2.379 79 C HN 0.930 nan 8.230 nan 0.000 0.530 80 A N 7.767 130.619 122.820 0.053 0.000 1.873 80 A HA -0.042 4.277 4.320 -0.001 0.000 0.218 80 A C 0.197 177.791 177.584 0.016 0.000 1.193 80 A CA 2.072 54.119 52.037 0.017 0.000 0.629 80 A CB -1.554 17.439 19.000 -0.012 0.000 0.826 80 A HN 0.846 nan 8.150 nan 0.000 0.447 81 P HA -0.087 nan 4.420 nan 0.000 0.225 81 P C 0.126 177.313 177.300 -0.189 0.000 1.156 81 P CA 1.320 64.297 63.100 -0.205 0.000 0.787 81 P CB -0.296 31.171 31.700 -0.388 0.000 0.802 82 H N -3.509 115.658 119.070 0.162 0.000 2.674 82 H HA 0.127 4.682 4.556 -0.001 0.000 0.274 82 H C 1.399 176.850 175.328 0.205 0.000 1.121 82 H CA -0.469 55.672 56.048 0.154 0.000 1.132 82 H CB -0.037 29.814 29.762 0.149 0.000 1.606 82 H HN -0.082 nan 8.280 nan 0.000 0.558 83 Y N 1.701 122.094 120.300 0.155 0.000 2.128 83 Y HA -0.167 4.382 4.550 -0.002 0.000 0.284 83 Y C 2.368 178.340 175.900 0.120 0.000 1.154 83 Y CA 1.955 60.141 58.100 0.143 0.000 1.149 83 Y CB -0.636 37.894 38.460 0.116 0.000 0.976 83 Y HN 0.240 nan 8.280 nan 0.000 0.505 84 G N -0.772 108.067 108.800 0.066 0.000 2.598 84 G HA2 -0.153 3.807 3.960 -0.001 0.000 0.215 84 G HA3 -0.153 3.807 3.960 -0.001 0.000 0.215 84 G C 1.367 176.267 174.900 -0.001 0.000 1.131 84 G CA 0.514 45.576 45.100 -0.063 0.000 0.785 84 G HN 0.439 nan 8.290 nan 0.000 0.539 85 M N 0.283 119.930 119.600 0.079 0.000 2.563 85 M HA 0.257 4.736 4.480 -0.001 0.000 0.231 85 M C 1.704 178.040 176.300 0.060 0.000 1.136 85 M CA 0.689 56.031 55.300 0.070 0.000 1.026 85 M CB 0.596 33.256 32.600 0.100 0.000 1.597 85 M HN 0.307 nan 8.290 nan 0.000 0.495 86 G N 1.144 109.984 108.800 0.068 0.000 2.184 86 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.206 86 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.206 86 G C 0.133 175.135 174.900 0.170 0.000 0.995 86 G CA -0.390 44.760 45.100 0.083 0.000 0.651 86 G HN 0.450 nan 8.290 nan 0.000 0.511 87 M N 1.785 121.524 119.600 0.231 0.000 2.497 87 M HA 0.625 5.104 4.480 -0.001 0.000 0.336 87 M C -0.316 176.301 176.300 0.528 0.000 1.378 87 M CA -0.239 55.206 55.300 0.241 0.000 1.375 87 M CB 0.620 33.276 32.600 0.093 0.000 1.337 87 M HN 0.227 nan 8.290 nan 0.000 0.461 88 V N 4.789 125.054 119.914 0.585 0.000 2.971 88 V HA 0.809 4.928 4.120 -0.001 0.000 0.309 88 V C -1.929 174.398 176.094 0.387 0.000 1.130 88 V CA -0.556 62.050 62.300 0.509 0.000 0.964 88 V CB 2.629 34.731 31.823 0.465 0.000 1.029 88 V HN 0.453 nan 8.190 nan 0.000 0.427 89 V N 6.569 126.530 119.914 0.078 0.000 2.971 89 V HA 0.752 4.871 4.120 -0.001 0.000 0.309 89 V C -1.796 174.310 176.094 0.020 0.000 1.130 89 V CA -0.642 61.649 62.300 -0.015 0.000 0.964 89 V CB 2.069 33.668 31.823 -0.374 0.000 1.029 89 V HN 0.987 nan 8.190 nan 0.000 0.427 90 L N 6.407 127.692 121.223 0.102 0.000 2.349 90 L HA 0.760 5.099 4.340 -0.001 0.000 0.278 90 L C -0.970 175.912 176.870 0.020 0.000 0.996 90 L CA -0.069 54.848 54.840 0.128 0.000 0.825 90 L CB 1.802 44.032 42.059 0.284 0.000 1.243 90 L HN 0.500 nan 8.230 nan 0.000 0.412 91 V N 5.097 125.008 119.914 -0.005 0.000 2.398 91 V HA 0.453 4.572 4.120 -0.001 0.000 0.286 91 V C -0.198 175.904 176.094 0.014 0.000 1.026 91 V CA -0.533 61.723 62.300 -0.074 0.000 0.868 91 V CB 1.427 33.256 31.823 0.010 0.000 0.982 91 V HN 0.820 nan 8.190 nan 0.000 0.443 92 Q N 3.868 123.599 119.800 -0.115 0.000 2.325 92 Q HA 0.562 4.901 4.340 -0.001 0.000 0.262 92 Q C -1.479 174.536 176.000 0.025 0.000 0.968 92 Q CA -0.498 55.324 55.803 0.031 0.000 0.877 92 Q CB 1.873 30.676 28.738 0.108 0.000 1.253 92 Q HN 0.612 nan 8.270 nan 0.000 0.448 93 V N 5.258 125.248 119.914 0.128 0.000 2.318 93 V HA 0.501 4.620 4.120 -0.001 0.000 0.271 93 V C 0.953 177.085 176.094 0.065 0.000 1.030 93 V CA 0.397 62.751 62.300 0.089 0.000 0.844 93 V CB 0.012 31.930 31.823 0.158 0.000 1.015 93 V HN 1.106 nan 8.190 nan 0.000 0.460 94 G N 5.148 113.965 108.800 0.027 0.000 2.574 94 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.286 94 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.286 94 G C 0.187 175.109 174.900 0.037 0.000 1.212 94 G CA 0.134 45.250 45.100 0.027 0.000 0.979 94 G HN 0.753 nan 8.290 nan 0.000 0.557 95 K N 2.746 123.163 120.400 0.028 0.000 2.326 95 K HA 0.484 4.803 4.320 -0.001 0.000 0.275 95 K C -1.756 174.855 176.600 0.018 0.000 1.018 95 K CA -0.234 56.066 56.287 0.023 0.000 0.962 95 K CB 1.391 33.898 32.500 0.012 0.000 0.953 95 K HN 0.602 nan 8.250 nan 0.000 0.475 96 P HA 0.072 nan 4.420 nan 0.000 0.214 96 P C 0.821 178.107 177.300 -0.023 0.000 1.826 96 P CA -0.171 62.931 63.100 0.004 0.000 0.977 96 P CB -0.376 31.339 31.700 0.026 0.000 1.930 97 V N -0.645 119.247 119.914 -0.037 0.000 2.594 97 V HA -0.138 3.982 4.120 -0.001 0.000 0.253 97 V C 1.269 177.328 176.094 -0.058 0.000 1.069 97 V CA 1.738 64.013 62.300 -0.041 0.000 1.082 97 V CB -1.402 30.396 31.823 -0.040 0.000 0.680 97 V HN 0.288 nan 8.190 nan 0.000 0.469 98 N N 0.344 118.990 118.700 -0.090 0.000 2.380 98 N HA 0.097 4.836 4.740 -0.001 0.000 0.255 98 N C 1.074 176.537 175.510 -0.078 0.000 1.158 98 N CA 0.100 53.090 53.050 -0.100 0.000 0.878 98 N CB 0.540 38.928 38.487 -0.166 0.000 1.138 98 N HN 0.452 nan 8.380 nan 0.000 0.509 99 L N 1.090 122.283 121.223 -0.048 0.000 2.043 99 L HA -0.157 4.182 4.340 -0.001 0.000 0.212 99 L C 1.131 177.992 176.870 -0.015 0.000 1.075 99 L CA 1.999 56.824 54.840 -0.026 0.000 0.752 99 L CB -0.565 41.486 42.059 -0.013 0.000 0.891 99 L HN 0.034 nan 8.230 nan 0.000 0.432 100 D N -0.868 119.523 120.400 -0.016 0.000 2.144 100 D HA -0.258 4.381 4.640 -0.001 0.000 0.199 100 D C 2.019 178.319 176.300 0.001 0.000 0.984 100 D CA 1.394 55.391 54.000 -0.004 0.000 0.834 100 D CB -0.189 40.608 40.800 -0.005 0.000 0.955 100 D HN 0.593 nan 8.370 nan 0.000 0.465 101 Q N 0.429 120.218 119.800 -0.018 0.000 2.045 101 Q HA -0.192 4.147 4.340 -0.001 0.000 0.206 101 Q C 2.436 178.442 176.000 0.009 0.000 0.991 101 Q CA 1.884 57.676 55.803 -0.019 0.000 0.851 101 Q CB -0.150 28.549 28.738 -0.066 0.000 0.911 101 Q HN 0.521 nan 8.270 nan 0.000 0.418 102 I N -1.665 118.903 120.570 -0.004 0.000 2.716 102 I HA -0.089 4.080 4.170 -0.001 0.000 0.259 102 I C 2.105 178.287 176.117 0.107 0.000 1.172 102 I CA 1.250 62.572 61.300 0.036 0.000 1.478 102 I CB -0.362 37.639 38.000 0.002 0.000 1.104 102 I HN 0.062 nan 8.210 nan 0.000 0.439 103 K N 0.516 120.956 120.400 0.066 0.000 2.366 103 K HA 0.013 4.332 4.320 -0.001 0.000 0.198 103 K C 1.309 177.953 176.600 0.073 0.000 1.044 103 K CA 0.783 57.109 56.287 0.066 0.000 0.973 103 K CB -0.103 32.416 32.500 0.032 0.000 0.767 103 K HN 0.240 nan 8.250 nan 0.000 0.475 104 E N 0.570 120.820 120.200 0.084 0.000 2.442 104 E HA -0.017 4.332 4.350 -0.001 0.000 0.195 104 E C -0.380 176.289 176.600 0.114 0.000 1.030 104 E CA 0.032 56.477 56.400 0.076 0.000 0.869 104 E CB -0.103 29.633 29.700 0.060 0.000 0.857 104 E HN 0.399 nan 8.360 nan 0.000 0.505 105 Y N 1.458 121.770 120.300 0.020 0.000 2.336 105 Y HA 0.272 4.821 4.550 -0.002 0.000 0.331 105 Y C 0.290 176.210 175.900 0.033 0.000 1.211 105 Y CA 0.030 58.149 58.100 0.032 0.000 1.346 105 Y CB 0.481 38.969 38.460 0.046 0.000 1.271 105 Y HN -0.211 nan 8.280 nan 0.000 0.538 106 K N 4.922 124.908 120.400 -0.689 0.000 2.389 106 K HA 0.778 5.097 4.320 -0.001 0.000 0.261 106 K C -0.443 175.623 176.600 -0.890 0.000 1.014 106 K CA -0.221 55.726 56.287 -0.567 0.000 0.920 106 K CB 0.522 32.842 32.500 -0.301 0.000 1.149 106 K HN 1.024 nan 8.250 nan 0.000 0.444 107 A N 1.708 124.176 122.820 -0.587 0.000 2.366 107 A HA 0.547 4.866 4.320 -0.001 0.000 0.249 107 A C 0.674 178.044 177.584 -0.357 0.000 1.084 107 A CA -0.019 51.822 52.037 -0.325 0.000 0.794 107 A CB -0.021 18.996 19.000 0.028 0.000 1.034 107 A HN 0.733 nan 8.150 nan 0.000 0.491 108 T N 1.666 115.924 114.554 -0.493 0.000 2.916 108 T HA 0.456 4.805 4.350 -0.001 0.000 0.303 108 T C 1.395 175.890 174.700 -0.341 0.000 1.025 108 T CA 0.903 62.768 62.100 -0.391 0.000 1.142 108 T CB 0.330 68.969 68.868 -0.382 0.000 0.947 108 T HN 1.972 nan 8.240 nan 0.000 0.544 109 G N 2.497 111.184 108.800 -0.189 0.000 2.651 109 G HA2 -0.300 3.659 3.960 -0.001 0.000 0.315 109 G HA3 -0.300 3.659 3.960 -0.001 0.000 0.315 109 G C 0.943 175.774 174.900 -0.115 0.000 1.258 109 G CA 0.469 45.494 45.100 -0.126 0.000 1.002 109 G HN 0.705 nan 8.290 nan 0.000 0.551 110 L N 1.483 122.656 121.223 -0.082 0.000 2.465 110 L HA 0.182 4.521 4.340 -0.001 0.000 0.224 110 L C 3.272 180.113 176.870 -0.048 0.000 1.145 110 L CA 1.242 56.053 54.840 -0.047 0.000 0.834 110 L CB -0.585 41.464 42.059 -0.016 0.000 0.944 110 L HN 0.685 nan 8.230 nan 0.000 0.451 111 A N 0.289 123.040 122.820 -0.115 0.000 2.067 111 A HA -0.201 4.118 4.320 -0.001 0.000 0.219 111 A C 2.401 179.959 177.584 -0.044 0.000 1.158 111 A CA 1.384 53.375 52.037 -0.076 0.000 0.661 111 A CB -0.292 18.559 19.000 -0.248 0.000 0.801 111 A HN 0.356 nan 8.150 nan 0.000 0.452 112 K N 0.280 120.624 120.400 -0.093 0.000 1.991 112 K HA -0.223 4.096 4.320 -0.001 0.000 0.212 112 K C 2.149 178.740 176.600 -0.015 0.000 1.049 112 K CA 1.997 58.244 56.287 -0.066 0.000 0.932 112 K CB -0.230 32.213 32.500 -0.095 0.000 0.717 112 K HN 0.411 nan 8.250 nan 0.000 0.441 113 K N 0.204 120.595 120.400 -0.014 0.000 2.097 113 K HA -0.106 4.213 4.320 -0.001 0.000 0.205 113 K C 2.192 178.809 176.600 0.028 0.000 1.050 113 K CA 1.032 57.321 56.287 0.004 0.000 0.938 113 K CB 0.074 32.573 32.500 -0.001 0.000 0.718 113 K HN 0.108 nan 8.250 nan 0.000 0.442 114 R N 0.418 120.944 120.500 0.044 0.000 2.066 114 R HA -0.121 4.218 4.340 -0.001 0.000 0.232 114 R C 2.378 178.740 176.300 0.103 0.000 1.131 114 R CA 1.052 57.199 56.100 0.079 0.000 0.955 114 R CB -0.603 29.760 30.300 0.105 0.000 0.851 114 R HN 0.221 nan 8.270 nan 0.000 0.432 115 L N 1.854 123.148 121.223 0.118 0.000 2.046 115 L HA -0.146 4.193 4.340 -0.001 0.000 0.208 115 L C 1.327 178.256 176.870 0.098 0.000 1.077 115 L CA 1.923 56.849 54.840 0.143 0.000 0.747 115 L CB -0.563 41.613 42.059 0.194 0.000 0.896 115 L HN 0.015 nan 8.230 nan 0.000 0.432 116 D N -0.282 120.156 120.400 0.064 0.000 2.149 116 D HA -0.138 4.501 4.640 -0.001 0.000 0.198 116 D C 2.145 178.455 176.300 0.018 0.000 0.990 116 D CA 1.405 55.426 54.000 0.035 0.000 0.839 116 D CB -0.568 40.242 40.800 0.017 0.000 0.948 116 D HN 0.514 nan 8.370 nan 0.000 0.460 117 G N 0.500 109.314 108.800 0.024 0.000 2.432 117 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.219 117 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.219 117 G C 1.518 176.412 174.900 -0.010 0.000 1.135 117 G CA 0.504 45.609 45.100 0.008 0.000 0.767 117 G HN 0.299 nan 8.290 nan 0.000 0.550 118 E N 0.018 120.237 120.200 0.032 0.000 2.072 118 E HA 0.023 4.372 4.350 -0.001 0.000 0.190 118 E C 2.444 178.995 176.600 -0.082 0.000 0.982 118 E CA 0.394 56.816 56.400 0.036 0.000 0.803 118 E CB -0.111 29.700 29.700 0.185 0.000 0.755 118 E HN 0.449 nan 8.360 nan 0.000 0.453 119 I N 1.436 121.997 120.570 -0.015 0.000 2.361 119 I HA -0.255 3.914 4.170 -0.001 0.000 0.251 119 I C 2.443 178.491 176.117 -0.114 0.000 1.133 119 I CA 0.787 62.064 61.300 -0.039 0.000 1.413 119 I CB -0.311 37.698 38.000 0.015 0.000 1.073 119 I HN 0.080 nan 8.210 nan 0.000 0.424 120 A N 0.751 123.506 122.820 -0.110 0.000 2.076 120 A HA -0.193 4.126 4.320 -0.001 0.000 0.220 120 A C 2.161 179.630 177.584 -0.191 0.000 1.160 120 A CA 1.452 53.419 52.037 -0.115 0.000 0.653 120 A CB -0.404 18.549 19.000 -0.078 0.000 0.801 120 A HN 0.406 nan 8.150 nan 0.000 0.455 121 K N -0.508 119.678 120.400 -0.356 0.000 2.393 121 K HA 0.188 4.507 4.320 -0.001 0.000 0.193 121 K C -0.250 176.028 176.600 -0.537 0.000 1.026 121 K CA -0.142 55.840 56.287 -0.509 0.000 1.064 121 K CB 0.336 32.308 32.500 -0.880 0.000 0.833 121 K HN 0.258 nan 8.250 nan 0.000 0.521 122 V N 2.461 122.140 119.914 -0.391 0.000 2.521 122 V HA 0.032 4.151 4.120 -0.001 0.000 0.286 122 V C 0.124 176.178 176.094 -0.066 0.000 1.034 122 V CA -0.124 62.076 62.300 -0.167 0.000 1.045 122 V CB 1.157 32.950 31.823 -0.049 0.000 0.974 122 V HN -0.119 nan 8.190 nan 0.000 0.480 123 V N 4.676 124.590 119.914 0.000 0.000 2.628 123 V HA 0.380 4.499 4.120 -0.001 0.000 0.306 123 V C 0.106 176.218 176.094 0.030 0.000 1.045 123 V CA -0.685 61.620 62.300 0.009 0.000 0.905 123 V CB 1.880 33.712 31.823 0.016 0.000 0.997 123 V HN 0.934 nan 8.190 nan 0.000 0.436 124 Q N 0.000 119.810 119.800 0.016 0.000 2.315 124 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 124 Q CA 0.000 55.813 55.803 0.016 0.000 1.022 124 Q CB 0.000 28.742 28.738 0.007 0.000 1.108 124 Q HN 0.000 nan 8.270 nan 0.000 0.481