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 1oxr_1_A DATA FIRST_RESID 1 DATA SEQUENCE NLYQFKNMIQ cTVPSXRSWQ DFADYGcYcG KGGSGTPVDD LDRccQVHDN DATA SEQUENCE cYNEAENISG cRPYFKTYSY EcTQGTLTcK GDNNAcAASV cDcDRLAAIc DATA SEQUENCE FAGAPYNDAN YNIDLKARcN 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 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.480 175.510 -0.050 0.000 1.280 1 N CA 0.000 52.969 53.050 -0.135 0.000 0.885 1 N CB 0.000 38.435 38.487 -0.087 0.000 1.341 2 L N -0.751 120.435 121.223 -0.061 0.000 2.129 2 L HA -0.190 4.121 4.340 -0.049 0.000 0.212 2 L C 1.900 178.775 176.870 0.008 0.000 1.087 2 L CA 1.761 56.600 54.840 -0.002 0.000 0.757 2 L CB -0.558 41.427 42.059 -0.122 0.000 0.896 2 L HN 0.649 nan 8.230 nan 0.000 0.434 3 Y N 1.076 121.301 120.300 -0.124 0.000 2.181 3 Y HA -0.292 4.227 4.550 -0.052 0.000 0.288 3 Y C 2.673 178.494 175.900 -0.131 0.000 1.146 3 Y CA 1.720 59.727 58.100 -0.156 0.000 1.164 3 Y CB -0.247 38.144 38.460 -0.116 0.000 0.982 3 Y HN 0.206 nan 8.280 nan 0.000 0.515 4 Q N -1.234 118.484 119.800 -0.137 0.000 2.079 4 Q HA -0.168 4.143 4.340 -0.049 0.000 0.200 4 Q C 2.118 178.020 176.000 -0.163 0.000 0.974 4 Q CA 1.542 57.215 55.803 -0.215 0.000 0.840 4 Q CB -0.484 28.029 28.738 -0.375 0.000 0.898 4 Q HN 0.516 nan 8.270 nan 0.000 0.430 5 F N 2.304 122.136 119.950 -0.197 0.000 2.126 5 F HA -0.211 4.290 4.527 -0.044 0.000 0.299 5 F C 2.200 177.869 175.800 -0.218 0.000 1.096 5 F CA 1.571 59.479 58.000 -0.153 0.000 1.255 5 F CB -0.282 38.686 39.000 -0.053 0.000 0.997 5 F HN -0.104 nan 8.300 nan 0.000 0.479 6 K N 0.250 120.430 120.400 -0.366 0.000 2.063 6 K HA -0.232 4.058 4.320 -0.049 0.000 0.208 6 K C 1.977 178.299 176.600 -0.463 0.000 1.048 6 K CA 1.801 57.724 56.287 -0.606 0.000 0.928 6 K CB -0.423 31.528 32.500 -0.914 0.000 0.713 6 K HN 0.319 nan 8.250 nan 0.000 0.442 7 N N 0.424 118.873 118.700 -0.419 0.000 2.166 7 N HA -0.129 4.582 4.740 -0.049 0.000 0.186 7 N C 1.904 177.346 175.510 -0.115 0.000 1.019 7 N CA 1.388 54.282 53.050 -0.259 0.000 0.856 7 N CB -0.083 38.263 38.487 -0.235 0.000 0.993 7 N HN 0.337 nan 8.380 nan 0.000 0.426 8 M N 0.563 120.090 119.600 -0.122 0.000 2.117 8 M HA -0.115 4.335 4.480 -0.049 0.000 0.262 8 M C 2.062 178.267 176.300 -0.159 0.000 1.065 8 M CA 1.299 56.549 55.300 -0.083 0.000 1.114 8 M CB -0.286 32.257 32.600 -0.094 0.000 1.361 8 M HN 0.086 nan 8.290 nan 0.000 0.408 9 I N -0.082 120.318 120.570 -0.282 0.000 2.179 9 I HA -0.309 3.832 4.170 -0.049 0.000 0.242 9 I C 2.356 178.418 176.117 -0.092 0.000 1.088 9 I CA 1.423 62.572 61.300 -0.252 0.000 1.357 9 I CB -0.491 37.328 38.000 -0.303 0.000 1.051 9 I HN 0.370 nan 8.210 nan 0.000 0.409 10 Q N -0.567 119.194 119.800 -0.066 0.000 2.226 10 Q HA -0.231 4.080 4.340 -0.049 0.000 0.204 10 Q C 2.401 178.395 176.000 -0.011 0.000 0.975 10 Q CA 1.422 57.221 55.803 -0.007 0.000 0.866 10 Q CB -0.229 28.492 28.738 -0.029 0.000 0.915 10 Q HN 0.572 nan 8.270 nan 0.000 0.440 11 c N -0.155 118.429 118.600 -0.028 0.000 2.485 11 c HA -0.023 4.517 4.570 -0.049 0.000 0.278 11 c C 2.785 176.868 174.090 -0.011 0.000 1.356 11 c CA 1.423 57.746 56.329 -0.010 0.000 1.747 11 c CB -0.601 41.915 42.510 0.010 0.000 2.001 11 c HN 0.699 nan 8.230 nan 0.000 0.501 12 T N -2.817 111.719 114.554 -0.030 0.000 3.037 12 T HA 0.147 4.467 4.350 -0.049 0.000 0.252 12 T C 0.466 175.161 174.700 -0.009 0.000 1.073 12 T CA 0.558 62.641 62.100 -0.027 0.000 1.091 12 T CB -0.014 68.820 68.868 -0.058 0.000 0.935 12 T HN 0.145 nan 8.240 nan 0.000 0.488 13 V N 3.508 123.423 119.914 0.001 0.000 2.405 13 V HA 0.326 4.416 4.120 -0.049 0.000 0.253 13 V C -1.863 174.267 176.094 0.061 0.000 0.963 13 V CA -1.481 60.849 62.300 0.050 0.000 1.003 13 V CB 1.064 32.947 31.823 0.101 0.000 1.251 13 V HN 0.215 nan 8.190 nan 0.000 0.520 14 P HA -0.032 nan 4.420 nan 0.000 0.234 14 P C 0.834 178.148 177.300 0.023 0.000 1.167 14 P CA 0.691 63.809 63.100 0.029 0.000 0.763 14 P CB 0.382 32.092 31.700 0.016 0.000 0.835 18 S N 1.007 116.650 115.700 -0.096 0.000 2.562 18 S HA -0.013 4.427 4.470 -0.049 0.000 0.281 18 S C 0.932 175.555 174.600 0.039 0.000 1.333 18 S CA -0.349 57.834 58.200 -0.028 0.000 1.052 18 S CB 0.340 63.464 63.200 -0.128 0.000 0.884 18 S HN 0.790 nan 8.310 nan 0.000 0.506 19 W N 3.557 124.885 121.300 0.047 0.000 2.342 19 W HA -0.254 4.394 4.660 -0.021 0.000 0.297 19 W C 1.510 178.108 176.519 0.132 0.000 1.213 19 W CA 1.520 58.940 57.345 0.125 0.000 1.251 19 W CB -0.795 28.683 29.460 0.029 0.000 1.136 19 W HN 0.767 nan 8.180 nan 0.000 0.526 20 Q N 0.636 119.861 119.800 -0.960 0.000 2.248 20 Q HA -0.244 4.066 4.340 -0.049 0.000 0.208 20 Q C 1.458 177.251 176.000 -0.345 0.000 0.984 20 Q CA 2.146 57.402 55.803 -0.912 0.000 0.875 20 Q CB -0.857 27.457 28.738 -0.707 0.000 0.910 20 Q HN 0.278 nan 8.270 nan 0.000 0.433 21 D N -0.146 120.041 120.400 -0.356 0.000 2.265 21 D HA -0.130 4.481 4.640 -0.049 0.000 0.208 21 D C 0.607 176.774 176.300 -0.221 0.000 0.977 21 D CA 0.947 54.705 54.000 -0.403 0.000 0.871 21 D CB -0.058 40.247 40.800 -0.825 0.000 0.925 21 D HN 0.317 nan 8.370 nan 0.000 0.485 22 F N -0.457 119.505 119.950 0.021 0.000 2.695 22 F HA 0.359 4.862 4.527 -0.041 0.000 0.303 22 F C 2.029 177.867 175.800 0.064 0.000 1.091 22 F CA -0.226 57.763 58.000 -0.018 0.000 1.300 22 F CB 0.031 38.939 39.000 -0.153 0.000 1.071 22 F HN -0.123 nan 8.300 nan 0.000 0.578 23 A N -1.082 121.849 122.820 0.185 0.000 2.169 23 A HA 0.028 4.318 4.320 -0.049 0.000 0.212 23 A C 0.349 178.007 177.584 0.124 0.000 1.153 23 A CA 1.027 53.161 52.037 0.162 0.000 0.756 23 A CB -0.123 18.900 19.000 0.038 0.000 0.813 23 A HN 0.174 nan 8.150 nan 0.000 0.471 24 D N -1.661 118.802 120.400 0.105 0.000 2.823 24 D HA 0.270 4.880 4.640 -0.049 0.000 0.255 24 D C -1.674 174.548 176.300 -0.130 0.000 1.257 24 D CA -0.254 53.700 54.000 -0.078 0.000 0.803 24 D CB -0.153 40.486 40.800 -0.269 0.000 1.384 24 D HN 0.153 nan 8.370 nan 0.000 0.541 25 Y N 1.721 121.966 120.300 -0.092 0.000 2.442 25 Y HA 0.541 5.058 4.550 -0.056 0.000 0.344 25 Y C 0.760 176.619 175.900 -0.067 0.000 0.976 25 Y CA 0.611 58.657 58.100 -0.090 0.000 1.040 25 Y CB 1.634 40.057 38.460 -0.061 0.000 1.228 25 Y HN 0.443 nan 8.280 nan 0.000 0.451 26 G N 2.510 111.115 108.800 -0.324 0.000 2.598 26 G HA2 -0.320 3.611 3.960 -0.049 0.000 0.269 26 G HA3 -0.320 3.611 3.960 -0.049 0.000 0.269 26 G C 0.699 175.562 174.900 -0.062 0.000 1.289 26 G CA 0.028 45.039 45.100 -0.148 0.000 0.926 26 G HN 0.967 nan 8.290 nan 0.000 0.567 27 c N -1.294 117.301 118.600 -0.009 0.000 2.590 27 c HA 0.362 4.903 4.570 -0.049 0.000 0.272 27 c C 2.111 176.011 174.090 -0.316 0.000 1.338 27 c CA 1.405 57.633 56.329 -0.168 0.000 1.746 27 c CB -1.119 41.259 42.510 -0.220 0.000 2.020 27 c HN 0.502 nan 8.230 nan 0.000 0.531 28 Y N -1.192 119.155 120.300 0.078 0.000 2.535 28 Y HA 0.223 4.743 4.550 -0.050 0.000 0.264 28 Y C 1.525 177.514 175.900 0.148 0.000 1.087 28 Y CA -0.205 57.960 58.100 0.109 0.000 1.285 28 Y CB -0.233 38.295 38.460 0.113 0.000 1.200 28 Y HN 0.080 nan 8.280 nan 0.000 0.514 29 c N 2.404 121.180 118.600 0.293 0.000 2.520 29 c HA 0.585 5.126 4.570 -0.049 0.000 0.369 29 c C 1.229 175.448 174.090 0.215 0.000 1.244 29 c CA 0.389 56.880 56.329 0.271 0.000 1.677 29 c CB -1.402 41.256 42.510 0.247 0.000 2.324 29 c HN 0.844 nan 8.230 nan 0.000 0.557 30 G N 3.925 112.867 108.800 0.237 0.000 2.418 30 G HA2 -0.135 3.796 3.960 -0.049 0.000 0.206 30 G HA3 -0.135 3.796 3.960 -0.049 0.000 0.206 30 G C 0.758 175.765 174.900 0.179 0.000 1.202 30 G CA -0.159 45.058 45.100 0.196 0.000 1.061 30 G HN 0.459 nan 8.290 nan 0.000 0.563 31 K N 0.772 121.253 120.400 0.135 0.000 2.034 31 K HA -0.083 4.208 4.320 -0.049 0.000 0.214 31 K C 1.910 178.560 176.600 0.084 0.000 1.051 31 K CA 1.383 57.743 56.287 0.123 0.000 0.931 31 K CB -1.006 31.539 32.500 0.076 0.000 0.715 31 K HN 1.017 nan 8.250 nan 0.000 0.446 32 G N -0.149 108.664 108.800 0.021 0.000 2.474 32 G HA2 0.217 4.147 3.960 -0.049 0.000 0.233 32 G HA3 0.217 4.147 3.960 -0.049 0.000 0.233 32 G C 0.300 175.145 174.900 -0.093 0.000 1.278 32 G CA 0.234 45.295 45.100 -0.066 0.000 0.861 32 G HN 0.381 nan 8.290 nan 0.000 0.567 33 G N -0.410 108.283 108.800 -0.178 0.000 5.102 33 G HA2 0.553 4.483 3.960 -0.049 0.000 0.212 33 G HA3 0.553 4.483 3.960 -0.049 0.000 0.212 33 G C -0.124 174.647 174.900 -0.214 0.000 0.832 33 G CA 0.668 45.682 45.100 -0.144 0.000 0.718 33 G HN 1.412 nan 8.290 nan 0.000 0.506 34 S N -1.243 114.119 115.700 -0.563 0.000 2.636 34 S HA 0.920 5.360 4.470 -0.049 0.000 0.268 34 S C 0.280 174.720 174.600 -0.266 0.000 1.159 34 S CA 0.258 58.315 58.200 -0.238 0.000 0.815 34 S CB 1.831 64.977 63.200 -0.089 0.000 1.130 34 S HN 2.087 nan 8.310 nan 0.000 0.471 35 G N 0.309 109.115 108.800 0.011 0.000 2.660 35 G HA2 0.036 3.967 3.960 -0.049 0.000 0.215 35 G HA3 0.036 3.967 3.960 -0.049 0.000 0.215 35 G C -0.372 174.644 174.900 0.194 0.000 1.345 35 G CA -0.311 44.821 45.100 0.053 0.000 0.877 35 G HN 1.410 nan 8.290 nan 0.000 0.549 36 T N 3.590 118.226 114.554 0.136 0.000 2.771 36 T HA 0.566 4.887 4.350 -0.049 0.000 0.291 36 T C -2.069 172.752 174.700 0.201 0.000 0.954 36 T CA -0.303 61.888 62.100 0.152 0.000 1.045 36 T CB 1.283 70.198 68.868 0.077 0.000 0.917 36 T HN 0.504 nan 8.240 nan 0.000 0.484 37 P HA 0.016 nan 4.420 nan 0.000 0.264 37 P C 1.131 178.505 177.300 0.123 0.000 1.193 37 P CA -0.207 63.024 63.100 0.219 0.000 0.763 37 P CB 0.436 32.191 31.700 0.092 0.000 0.810 38 V N 0.049 120.027 119.914 0.106 0.000 2.719 38 V HA 0.013 4.104 4.120 -0.049 0.000 0.252 38 V C 0.494 176.618 176.094 0.049 0.000 1.065 38 V CA 1.646 63.972 62.300 0.043 0.000 1.086 38 V CB -0.998 30.812 31.823 -0.022 0.000 0.700 38 V HN 0.613 nan 8.190 nan 0.000 0.467 39 D N -2.816 117.636 120.400 0.088 0.000 2.779 39 D HA 0.166 4.777 4.640 -0.049 0.000 0.331 39 D C 0.120 176.475 176.300 0.091 0.000 1.331 39 D CA -0.116 53.935 54.000 0.084 0.000 0.866 39 D CB 0.194 41.049 40.800 0.092 0.000 1.409 39 D HN -0.121 nan 8.370 nan 0.000 0.486 40 D N -0.528 119.916 120.400 0.073 0.000 2.149 40 D HA -0.083 4.527 4.640 -0.049 0.000 0.198 40 D C 1.833 178.176 176.300 0.072 0.000 0.990 40 D CA 0.899 54.937 54.000 0.063 0.000 0.839 40 D CB -0.055 40.777 40.800 0.053 0.000 0.948 40 D HN 0.284 nan 8.370 nan 0.000 0.460 41 L N 1.039 122.298 121.223 0.060 0.000 2.046 41 L HA -0.134 4.177 4.340 -0.049 0.000 0.208 41 L C 1.613 178.518 176.870 0.057 0.000 1.077 41 L CA 1.818 56.652 54.840 -0.009 0.000 0.747 41 L CB -0.622 41.283 42.059 -0.256 0.000 0.896 41 L HN -0.181 nan 8.230 nan 0.000 0.432 42 D N -0.554 119.946 120.400 0.168 0.000 2.178 42 D HA -0.171 4.440 4.640 -0.049 0.000 0.201 42 D C 2.289 178.675 176.300 0.144 0.000 0.980 42 D CA 1.018 55.157 54.000 0.232 0.000 0.842 42 D CB 0.051 41.012 40.800 0.268 0.000 0.948 42 D HN 0.323 nan 8.370 nan 0.000 0.472 43 R N -0.558 119.992 120.500 0.082 0.000 2.120 43 R HA -0.076 4.235 4.340 -0.049 0.000 0.234 43 R C 2.545 178.866 176.300 0.035 0.000 1.123 43 R CA 1.036 57.142 56.100 0.009 0.000 0.975 43 R CB -0.494 29.814 30.300 0.013 0.000 0.866 43 R HN 0.292 nan 8.270 nan 0.000 0.446 44 c N -0.262 118.409 118.600 0.118 0.000 2.413 44 c HA -0.156 4.385 4.570 -0.049 0.000 0.276 44 c C 2.878 177.107 174.090 0.232 0.000 1.248 44 c CA 0.388 56.832 56.329 0.192 0.000 1.742 44 c CB -0.777 41.964 42.510 0.385 0.000 2.017 44 c HN 0.623 nan 8.230 nan 0.000 0.481 45 c N -0.272 118.495 118.600 0.279 0.000 2.435 45 c HA -0.120 4.421 4.570 -0.049 0.000 0.279 45 c C 2.731 176.920 174.090 0.164 0.000 1.321 45 c CA 0.953 57.468 56.329 0.309 0.000 1.752 45 c CB -1.579 41.142 42.510 0.350 0.000 1.959 45 c HN 0.697 nan 8.230 nan 0.000 0.500 46 Q N 0.888 120.638 119.800 -0.082 0.000 2.050 46 Q HA -0.172 4.138 4.340 -0.049 0.000 0.202 46 Q C 2.200 178.090 176.000 -0.183 0.000 0.980 46 Q CA 1.970 57.490 55.803 -0.471 0.000 0.840 46 Q CB -0.054 28.168 28.738 -0.860 0.000 0.898 46 Q HN 0.510 nan 8.270 nan 0.000 0.424 47 V N 0.930 120.788 119.914 -0.094 0.000 2.343 47 V HA -0.295 3.796 4.120 -0.049 0.000 0.247 47 V C 2.463 178.539 176.094 -0.030 0.000 1.051 47 V CA 2.208 64.478 62.300 -0.050 0.000 1.036 47 V CB -0.983 30.827 31.823 -0.022 0.000 0.654 47 V HN 0.574 nan 8.190 nan 0.000 0.451 48 H N 0.133 119.140 119.070 -0.105 0.000 2.319 48 H HA -0.195 4.333 4.556 -0.048 0.000 0.299 48 H C 2.173 177.350 175.328 -0.251 0.000 1.092 48 H CA 2.141 58.061 56.048 -0.213 0.000 1.302 48 H CB 0.020 29.643 29.762 -0.232 0.000 1.373 48 H HN 0.402 nan 8.280 nan 0.000 0.497 49 D N 0.292 120.619 120.400 -0.122 0.000 2.123 49 D HA -0.135 4.475 4.640 -0.049 0.000 0.196 49 D C 1.984 178.265 176.300 -0.031 0.000 0.992 49 D CA 0.792 54.752 54.000 -0.066 0.000 0.833 49 D CB -0.434 40.461 40.800 0.158 0.000 0.954 49 D HN 0.372 nan 8.370 nan 0.000 0.455 50 N N -0.006 118.677 118.700 -0.030 0.000 2.166 50 N HA -0.132 4.579 4.740 -0.049 0.000 0.186 50 N C 1.885 177.386 175.510 -0.014 0.000 1.019 50 N CA 0.500 53.542 53.050 -0.012 0.000 0.856 50 N CB -0.784 37.685 38.487 -0.030 0.000 0.993 50 N HN 0.230 nan 8.380 nan 0.000 0.426 51 c N 0.060 118.626 118.600 -0.057 0.000 2.429 51 c HA -0.093 4.448 4.570 -0.049 0.000 0.277 51 c C 2.360 176.486 174.090 0.059 0.000 1.262 51 c CA 0.354 56.662 56.329 -0.035 0.000 1.733 51 c CB -1.340 41.116 42.510 -0.090 0.000 2.010 51 c HN 0.370 nan 8.230 nan 0.000 0.483 52 Y N 1.768 121.946 120.300 -0.204 0.000 2.181 52 Y HA -0.080 4.440 4.550 -0.050 0.000 0.288 52 Y C 2.501 178.357 175.900 -0.073 0.000 1.146 52 Y CA 1.569 59.580 58.100 -0.148 0.000 1.164 52 Y CB -1.064 37.311 38.460 -0.142 0.000 0.982 52 Y HN 0.417 nan 8.280 nan 0.000 0.515 53 N N 0.203 118.969 118.700 0.110 0.000 2.166 53 N HA -0.170 4.541 4.740 -0.049 0.000 0.186 53 N C 1.890 177.415 175.510 0.026 0.000 1.019 53 N CA 1.363 54.446 53.050 0.055 0.000 0.856 53 N CB -0.285 38.231 38.487 0.049 0.000 0.993 53 N HN 0.337 nan 8.380 nan 0.000 0.426 54 E N 0.764 120.977 120.200 0.022 0.000 2.072 54 E HA 0.048 4.368 4.350 -0.049 0.000 0.191 54 E C 1.775 178.374 176.600 -0.003 0.000 0.985 54 E CA 1.144 57.548 56.400 0.007 0.000 0.801 54 E CB -0.321 29.380 29.700 0.002 0.000 0.750 54 E HN 0.312 nan 8.360 nan 0.000 0.452 55 A N 0.911 123.727 122.820 -0.007 0.000 1.972 55 A HA -0.171 4.119 4.320 -0.049 0.000 0.219 55 A C 1.918 179.481 177.584 -0.035 0.000 1.169 55 A CA 1.439 53.458 52.037 -0.030 0.000 0.635 55 A CB -0.519 18.444 19.000 -0.062 0.000 0.810 55 A HN 0.218 nan 8.150 nan 0.000 0.446 56 E N 0.360 120.541 120.200 -0.032 0.000 2.401 56 E HA -0.150 4.170 4.350 -0.049 0.000 0.199 56 E C 0.945 177.535 176.600 -0.017 0.000 1.023 56 E CA 0.619 57.001 56.400 -0.029 0.000 0.859 56 E CB -0.249 29.436 29.700 -0.024 0.000 0.780 56 E HN 0.549 nan 8.360 nan 0.000 0.523 57 N N 0.461 119.154 118.700 -0.012 0.000 2.459 57 N HA -0.012 4.698 4.740 -0.049 0.000 0.181 57 N C 0.697 176.201 175.510 -0.010 0.000 1.046 57 N CA 0.342 53.386 53.050 -0.009 0.000 0.904 57 N CB 0.167 38.650 38.487 -0.006 0.000 0.964 57 N HN 0.200 nan 8.380 nan 0.000 0.444 58 I N 0.882 121.445 120.570 -0.012 0.000 2.471 58 I HA -0.031 4.110 4.170 -0.049 0.000 0.286 58 I C 0.851 176.962 176.117 -0.010 0.000 1.079 58 I CA -0.223 61.071 61.300 -0.010 0.000 1.398 58 I CB 0.729 38.722 38.000 -0.011 0.000 1.403 58 I HN -0.086 nan 8.210 nan 0.000 0.530 59 S N 5.165 120.861 115.700 -0.008 0.000 2.544 59 S HA 0.188 4.629 4.470 -0.049 0.000 0.290 59 S C 1.207 175.803 174.600 -0.007 0.000 1.276 59 S CA 0.542 58.737 58.200 -0.008 0.000 1.075 59 S CB -0.083 63.113 63.200 -0.006 0.000 0.849 59 S HN 1.100 nan 8.310 nan 0.000 0.494 60 G N 3.185 111.979 108.800 -0.009 0.000 2.155 60 G HA2 -0.267 3.663 3.960 -0.049 0.000 0.257 60 G HA3 -0.267 3.663 3.960 -0.049 0.000 0.257 60 G C 0.371 175.269 174.900 -0.003 0.000 0.983 60 G CA 0.155 45.250 45.100 -0.008 0.000 0.676 60 G HN 1.062 nan 8.290 nan 0.000 0.528 61 c N 1.528 120.124 118.600 -0.006 0.000 2.265 61 c HA 0.753 5.293 4.570 -0.049 0.000 0.332 61 c C 0.840 174.923 174.090 -0.012 0.000 1.248 61 c CA -0.815 55.510 56.329 -0.008 0.000 1.727 61 c CB -0.488 42.011 42.510 -0.018 0.000 2.348 61 c HN 0.407 nan 8.230 nan 0.000 0.519 62 R N 6.002 126.510 120.500 0.014 0.000 2.363 62 R HA 0.245 4.555 4.340 -0.049 0.000 0.297 62 R C -2.114 174.203 176.300 0.029 0.000 1.208 62 R CA -1.322 54.809 56.100 0.053 0.000 1.121 62 R CB 1.166 31.557 30.300 0.151 0.000 1.124 62 R HN 0.479 nan 8.270 nan 0.000 0.561 63 P HA -0.219 nan 4.420 nan 0.000 0.216 63 P C 0.574 177.724 177.300 -0.251 0.000 1.153 63 P CA 1.387 64.231 63.100 -0.426 0.000 0.858 63 P CB 0.097 31.114 31.700 -1.139 0.000 0.789 64 Y N -2.838 117.253 120.300 -0.348 0.000 2.352 64 Y HA -0.118 4.404 4.550 -0.047 0.000 0.292 64 Y C 1.610 177.131 175.900 -0.631 0.000 1.136 64 Y CA 0.344 58.177 58.100 -0.445 0.000 1.227 64 Y CB -0.292 37.786 38.460 -0.637 0.000 0.991 64 Y HN -0.060 nan 8.280 nan 0.000 0.545 65 F N -0.964 119.053 119.950 0.111 0.000 2.724 65 F HA 0.169 4.668 4.527 -0.048 0.000 0.306 65 F C 0.815 176.615 175.800 0.000 0.000 1.100 65 F CA -0.429 57.602 58.000 0.052 0.000 1.255 65 F CB 0.189 39.216 39.000 0.045 0.000 1.072 65 F HN -0.377 nan 8.300 nan 0.000 0.589 66 K N 1.732 122.205 120.400 0.122 0.000 2.383 66 K HA 0.144 4.434 4.320 -0.049 0.000 0.286 66 K C -0.346 176.244 176.600 -0.016 0.000 1.051 66 K CA 0.321 56.650 56.287 0.070 0.000 0.974 66 K CB 0.237 32.779 32.500 0.070 0.000 0.968 66 K HN -0.088 nan 8.250 nan 0.000 0.475 67 T N 6.218 120.758 114.554 -0.025 0.000 2.749 67 T HA 0.262 4.582 4.350 -0.049 0.000 0.295 67 T C -0.575 174.100 174.700 -0.042 0.000 0.936 67 T CA -0.227 61.802 62.100 -0.119 0.000 1.060 67 T CB -0.191 68.656 68.868 -0.036 0.000 0.904 67 T HN 0.484 nan 8.240 nan 0.000 0.500 68 Y N 0.592 120.945 120.300 0.088 0.000 2.654 68 Y HA 0.806 5.326 4.550 -0.050 0.000 0.327 68 Y C 0.357 176.357 175.900 0.166 0.000 1.122 68 Y CA -1.988 56.167 58.100 0.092 0.000 1.227 68 Y CB 0.589 39.081 38.460 0.053 0.000 1.370 68 Y HN 0.431 nan 8.280 nan 0.000 0.528 69 S N 0.938 116.898 115.700 0.435 0.000 2.456 69 S HA 0.659 5.099 4.470 -0.049 0.000 0.316 69 S C -1.385 173.464 174.600 0.414 0.000 1.089 69 S CA -0.446 57.950 58.200 0.327 0.000 1.101 69 S CB -0.550 62.750 63.200 0.166 0.000 0.995 69 S HN 0.781 nan 8.310 nan 0.000 0.468 70 Y N 1.384 121.795 120.300 0.184 0.000 2.655 70 Y HA 0.773 5.293 4.550 -0.051 0.000 0.336 70 Y C -1.071 174.876 175.900 0.079 0.000 1.154 70 Y CA -1.076 57.102 58.100 0.130 0.000 1.055 70 Y CB 1.067 39.640 38.460 0.188 0.000 1.295 70 Y HN 0.550 nan 8.280 nan 0.000 0.465 71 E N 0.920 121.068 120.200 -0.086 0.000 2.331 71 E HA 0.543 4.863 4.350 -0.049 0.000 0.275 71 E C -2.168 174.409 176.600 -0.038 0.000 0.895 71 E CA -0.952 55.336 56.400 -0.186 0.000 0.753 71 E CB 2.494 32.144 29.700 -0.084 0.000 1.216 71 E HN 0.934 nan 8.360 nan 0.000 0.434 72 c N 3.863 122.424 118.600 -0.065 0.000 2.407 72 c HA 0.690 5.230 4.570 -0.049 0.000 0.328 72 c C -1.136 172.943 174.090 -0.018 0.000 1.137 72 c CA 0.042 56.379 56.329 0.014 0.000 1.390 72 c CB -0.419 42.132 42.510 0.068 0.000 1.989 72 c HN 0.677 nan 8.230 nan 0.000 0.432 73 T N 3.363 117.910 114.554 -0.011 0.000 2.916 73 T HA 0.471 4.792 4.350 -0.049 0.000 0.298 73 T C -0.518 174.178 174.700 -0.006 0.000 1.031 73 T CA -0.510 61.581 62.100 -0.014 0.000 0.993 73 T CB 1.512 70.369 68.868 -0.019 0.000 1.045 73 T HN 0.694 nan 8.240 nan 0.000 0.454 74 Q N 0.956 120.752 119.800 -0.006 0.000 2.439 74 Q HA -0.236 4.074 4.340 -0.049 0.000 0.325 74 Q C 1.192 177.192 176.000 -0.001 0.000 1.372 74 Q CA 0.905 56.706 55.803 -0.004 0.000 0.909 74 Q CB -1.957 26.779 28.738 -0.004 0.000 1.167 74 Q HN 1.623 nan 8.270 nan 0.000 0.418 75 G N -1.125 107.675 108.800 -0.000 0.000 2.168 75 G HA2 -0.332 3.598 3.960 -0.049 0.000 0.263 75 G HA3 -0.332 3.598 3.960 -0.049 0.000 0.263 75 G C 0.100 175.001 174.900 0.002 0.000 0.977 75 G CA 0.619 45.719 45.100 0.001 0.000 0.659 75 G HN 0.409 nan 8.290 nan 0.000 0.533 76 T N 0.646 115.203 114.554 0.004 0.000 2.812 76 T HA 0.619 4.939 4.350 -0.049 0.000 0.282 76 T C -0.003 174.709 174.700 0.019 0.000 0.990 76 T CA -0.498 61.606 62.100 0.007 0.000 0.960 76 T CB 1.948 70.819 68.868 0.004 0.000 0.948 76 T HN 0.277 nan 8.240 nan 0.000 0.438 77 L N 3.309 124.547 121.223 0.025 0.000 2.275 77 L HA 0.549 4.859 4.340 -0.049 0.000 0.288 77 L C -0.025 176.874 176.870 0.047 0.000 1.046 77 L CA -0.353 54.520 54.840 0.056 0.000 0.805 77 L CB 1.307 43.391 42.059 0.042 0.000 1.193 77 L HN 0.648 nan 8.230 nan 0.000 0.426 78 T N 1.729 116.328 114.554 0.074 0.000 2.881 78 T HA 0.302 4.622 4.350 -0.049 0.000 0.290 78 T C -0.691 174.064 174.700 0.092 0.000 1.000 78 T CA -0.389 61.744 62.100 0.055 0.000 0.978 78 T CB 1.327 70.216 68.868 0.035 0.000 0.997 78 T HN 0.455 nan 8.240 nan 0.000 0.443 79 c N 3.835 122.463 118.600 0.045 0.000 2.347 79 c HA 0.448 4.988 4.570 -0.049 0.000 0.353 79 c C 0.948 175.064 174.090 0.044 0.000 1.273 79 c CA -0.870 55.484 56.329 0.042 0.000 1.861 79 c CB -0.382 42.099 42.510 -0.050 0.000 2.420 79 c HN 0.818 nan 8.230 nan 0.000 0.542 80 K N 1.563 122.007 120.400 0.073 0.000 2.102 80 K HA 0.343 4.634 4.320 -0.049 0.000 0.244 80 K C 1.344 177.968 176.600 0.039 0.000 1.021 80 K CA -0.050 56.269 56.287 0.052 0.000 0.913 80 K CB 0.565 33.101 32.500 0.061 0.000 1.062 80 K HN 0.863 nan 8.250 nan 0.000 0.485 81 G N 0.876 109.693 108.800 0.029 0.000 2.572 81 G HA2 -0.168 3.762 3.960 -0.049 0.000 0.216 81 G HA3 -0.168 3.762 3.960 -0.049 0.000 0.216 81 G C 0.624 175.541 174.900 0.027 0.000 1.133 81 G CA 0.362 45.476 45.100 0.022 0.000 0.791 81 G HN 0.782 nan 8.290 nan 0.000 0.538 82 D N 0.610 121.031 120.400 0.036 0.000 2.338 82 D HA -0.022 4.589 4.640 -0.049 0.000 0.239 82 D C 0.015 176.343 176.300 0.048 0.000 1.095 82 D CA -0.218 53.805 54.000 0.037 0.000 0.888 82 D CB -0.256 40.567 40.800 0.038 0.000 0.899 82 D HN 0.027 nan 8.370 nan 0.000 0.525 83 N N 2.078 120.809 118.700 0.052 0.000 2.514 83 N HA 0.040 4.750 4.740 -0.049 0.000 0.277 83 N C 0.429 175.963 175.510 0.039 0.000 1.126 83 N CA -0.347 52.739 53.050 0.060 0.000 0.978 83 N CB 1.038 39.563 38.487 0.064 0.000 1.106 83 N HN 0.303 nan 8.380 nan 0.000 0.461 84 N N 0.600 119.324 118.700 0.040 0.000 2.294 84 N HA 0.140 4.850 4.740 -0.049 0.000 0.248 84 N C 1.006 176.528 175.510 0.020 0.000 1.300 84 N CA -0.297 52.769 53.050 0.026 0.000 0.925 84 N CB 0.056 38.558 38.487 0.025 0.000 1.188 84 N HN 0.404 nan 8.380 nan 0.000 0.512 85 A N -0.344 122.482 122.820 0.011 0.000 1.892 85 A HA -0.225 4.065 4.320 -0.049 0.000 0.218 85 A C 2.567 180.152 177.584 0.002 0.000 1.188 85 A CA 2.054 54.093 52.037 0.003 0.000 0.631 85 A CB -1.472 17.528 19.000 0.001 0.000 0.822 85 A HN 0.849 nan 8.150 nan 0.000 0.447 86 c N -0.806 117.798 118.600 0.008 0.000 2.413 86 c HA 0.042 4.582 4.570 -0.049 0.000 0.277 86 c C 3.185 177.288 174.090 0.020 0.000 1.228 86 c CA 1.533 57.866 56.329 0.007 0.000 1.731 86 c CB -1.407 41.110 42.510 0.012 0.000 2.042 86 c HN 0.710 nan 8.230 nan 0.000 0.468 87 A N 0.417 123.268 122.820 0.051 0.000 1.908 87 A HA 0.067 4.358 4.320 -0.049 0.000 0.218 87 A C 2.493 180.096 177.584 0.031 0.000 1.181 87 A CA 2.496 54.595 52.037 0.103 0.000 0.627 87 A CB -1.238 17.846 19.000 0.139 0.000 0.818 87 A HN 0.940 nan 8.150 nan 0.000 0.445 88 A N -0.699 122.122 122.820 0.003 0.000 1.902 88 A HA -0.069 4.222 4.320 -0.049 0.000 0.217 88 A C 2.468 180.007 177.584 -0.074 0.000 1.181 88 A CA 2.102 54.116 52.037 -0.038 0.000 0.623 88 A CB -0.898 18.091 19.000 -0.018 0.000 0.818 88 A HN 0.454 nan 8.150 nan 0.000 0.443 89 S N -0.474 115.196 115.700 -0.050 0.000 2.348 89 S HA -0.134 4.306 4.470 -0.049 0.000 0.221 89 S C 1.921 176.474 174.600 -0.079 0.000 1.033 89 S CA 1.526 59.693 58.200 -0.055 0.000 1.010 89 S CB -0.496 62.682 63.200 -0.035 0.000 0.891 89 S HN 0.341 nan 8.310 nan 0.000 0.442 90 V N 0.650 120.516 119.914 -0.080 0.000 2.358 90 V HA -0.204 3.887 4.120 -0.049 0.000 0.246 90 V C 2.521 178.474 176.094 -0.235 0.000 1.047 90 V CA 1.581 63.830 62.300 -0.085 0.000 1.035 90 V CB -0.797 31.015 31.823 -0.018 0.000 0.658 90 V HN 0.709 nan 8.190 nan 0.000 0.452 91 c N 0.361 118.658 118.600 -0.505 0.000 2.429 91 c HA -0.194 4.347 4.570 -0.049 0.000 0.277 91 c C 2.492 176.315 174.090 -0.444 0.000 1.262 91 c CA 1.715 57.460 56.329 -0.973 0.000 1.733 91 c CB -1.053 40.939 42.510 -0.864 0.000 2.010 91 c HN 0.663 nan 8.230 nan 0.000 0.483 92 D N -0.689 119.563 120.400 -0.248 0.000 2.144 92 D HA -0.086 4.525 4.640 -0.049 0.000 0.200 92 D C 2.230 178.465 176.300 -0.109 0.000 0.978 92 D CA 1.328 55.240 54.000 -0.147 0.000 0.833 92 D CB -0.191 40.552 40.800 -0.096 0.000 0.961 92 D HN 0.558 nan 8.370 nan 0.000 0.470 93 c N 0.652 119.202 118.600 -0.084 0.000 2.393 93 c HA -0.157 4.383 4.570 -0.049 0.000 0.276 93 c C 2.224 176.314 174.090 -0.000 0.000 1.215 93 c CA 0.767 57.077 56.329 -0.032 0.000 1.743 93 c CB -0.776 41.744 42.510 0.016 0.000 2.044 93 c HN 0.416 nan 8.230 nan 0.000 0.464 94 D N -0.173 120.193 120.400 -0.058 0.000 2.097 94 D HA -0.118 4.493 4.640 -0.049 0.000 0.195 94 D C 2.283 178.550 176.300 -0.055 0.000 0.989 94 D CA 0.999 54.926 54.000 -0.122 0.000 0.827 94 D CB -0.563 40.200 40.800 -0.061 0.000 0.966 94 D HN 0.479 nan 8.370 nan 0.000 0.456 95 R N 0.488 120.920 120.500 -0.113 0.000 2.080 95 R HA -0.108 4.202 4.340 -0.049 0.000 0.236 95 R C 2.389 178.625 176.300 -0.105 0.000 1.137 95 R CA 1.052 57.091 56.100 -0.101 0.000 0.943 95 R CB -0.390 29.848 30.300 -0.104 0.000 0.846 95 R HN 0.181 nan 8.270 nan 0.000 0.431 96 L N 0.162 121.326 121.223 -0.097 0.000 2.083 96 L HA -0.114 4.196 4.340 -0.049 0.000 0.209 96 L C 2.751 179.533 176.870 -0.147 0.000 1.083 96 L CA 1.202 55.987 54.840 -0.093 0.000 0.752 96 L CB -0.575 41.447 42.059 -0.063 0.000 0.899 96 L HN 0.360 nan 8.230 nan 0.000 0.433 97 A N 0.183 122.880 122.820 -0.204 0.000 1.898 97 A HA -0.142 4.148 4.320 -0.049 0.000 0.216 97 A C 2.567 179.673 177.584 -0.797 0.000 1.181 97 A CA 1.639 53.404 52.037 -0.453 0.000 0.620 97 A CB -0.679 17.979 19.000 -0.571 0.000 0.819 97 A HN 0.381 nan 8.150 nan 0.000 0.442 98 A N 0.000 122.492 122.820 -0.547 0.000 1.908 98 A HA -0.120 4.171 4.320 -0.049 0.000 0.218 98 A C 2.118 179.526 177.584 -0.294 0.000 1.181 98 A CA 1.620 53.350 52.037 -0.510 0.000 0.627 98 A CB -0.635 18.201 19.000 -0.274 0.000 0.818 98 A HN 0.511 nan 8.150 nan 0.000 0.445 99 I N -1.112 119.344 120.570 -0.190 0.000 2.252 99 I HA -0.276 3.864 4.170 -0.049 0.000 0.245 99 I C 2.672 178.753 176.117 -0.059 0.000 1.102 99 I CA 1.122 62.365 61.300 -0.095 0.000 1.385 99 I CB -0.433 37.526 38.000 -0.068 0.000 1.064 99 I HN 0.549 nan 8.210 nan 0.000 0.414 100 c N 0.879 119.430 118.600 -0.082 0.000 2.429 100 c HA -0.199 4.341 4.570 -0.049 0.000 0.277 100 c C 2.832 177.015 174.090 0.155 0.000 1.262 100 c CA 0.627 56.969 56.329 0.022 0.000 1.733 100 c CB -1.031 41.493 42.510 0.023 0.000 2.010 100 c HN 0.422 nan 8.230 nan 0.000 0.483 101 F N 1.749 121.624 119.950 -0.126 0.000 2.171 101 F HA 0.001 4.500 4.527 -0.048 0.000 0.300 101 F C 2.621 178.366 175.800 -0.093 0.000 1.090 101 F CA 1.136 59.025 58.000 -0.187 0.000 1.293 101 F CB -1.630 37.048 39.000 -0.537 0.000 1.013 101 F HN 0.316 nan 8.300 nan 0.000 0.486 102 A N -0.240 122.641 122.820 0.101 0.000 2.015 102 A HA 0.044 4.335 4.320 -0.049 0.000 0.219 102 A C 2.459 180.086 177.584 0.071 0.000 1.163 102 A CA 1.585 53.663 52.037 0.067 0.000 0.646 102 A CB -1.235 17.777 19.000 0.020 0.000 0.806 102 A HN 0.372 nan 8.150 nan 0.000 0.448 103 G N -1.534 107.309 108.800 0.070 0.000 3.088 103 G HA2 0.449 4.379 3.960 -0.049 0.000 0.217 103 G HA3 0.449 4.379 3.960 -0.049 0.000 0.217 103 G C 0.465 175.408 174.900 0.070 0.000 1.159 103 G CA 0.658 45.793 45.100 0.059 0.000 0.760 103 G HN 0.732 nan 8.290 nan 0.000 0.550 104 A N 0.837 123.714 122.820 0.094 0.000 2.306 104 A HA 0.743 5.033 4.320 -0.049 0.000 0.314 104 A C -2.472 175.166 177.584 0.091 0.000 1.164 104 A CA -1.274 50.814 52.037 0.084 0.000 0.822 104 A CB 0.818 19.867 19.000 0.083 0.000 1.130 104 A HN 0.096 nan 8.150 nan 0.000 0.496 105 P HA 0.188 nan 4.420 nan 0.000 0.271 105 P C -1.268 176.089 177.300 0.096 0.000 1.216 105 P CA 0.327 63.479 63.100 0.088 0.000 0.771 105 P CB 0.154 31.895 31.700 0.068 0.000 0.864 106 Y N 3.036 123.333 120.300 -0.004 0.000 2.353 106 Y HA 0.347 4.870 4.550 -0.046 0.000 0.340 106 Y C -0.043 175.898 175.900 0.068 0.000 0.972 106 Y CA -0.767 57.313 58.100 -0.034 0.000 1.157 106 Y CB 0.622 39.002 38.460 -0.133 0.000 1.157 106 Y HN 0.248 nan 8.280 nan 0.000 0.495 107 N N 5.007 123.720 118.700 0.022 0.000 2.485 107 N HA 0.096 4.807 4.740 -0.049 0.000 0.243 107 N C 0.197 175.732 175.510 0.042 0.000 0.987 107 N CA -0.181 52.913 53.050 0.074 0.000 0.940 107 N CB 0.794 39.303 38.487 0.037 0.000 1.122 107 N HN 0.740 nan 8.380 nan 0.000 0.509 108 D N 2.691 123.193 120.400 0.169 0.000 2.228 108 D HA -0.148 4.463 4.640 -0.049 0.000 0.203 108 D C 1.381 177.715 176.300 0.056 0.000 0.988 108 D CA 0.980 55.089 54.000 0.181 0.000 0.864 108 D CB 0.073 40.949 40.800 0.127 0.000 0.928 108 D HN 0.689 nan 8.370 nan 0.000 0.469 109 A N 0.588 123.402 122.820 -0.010 0.000 2.067 109 A HA -0.118 4.172 4.320 -0.049 0.000 0.219 109 A C 1.739 179.235 177.584 -0.147 0.000 1.158 109 A CA 0.901 52.906 52.037 -0.053 0.000 0.661 109 A CB -0.092 18.880 19.000 -0.047 0.000 0.801 109 A HN 0.083 nan 8.150 nan 0.000 0.452 110 N N -1.618 116.903 118.700 -0.299 0.000 2.280 110 N HA 0.084 4.794 4.740 -0.049 0.000 0.192 110 N C -0.388 174.667 175.510 -0.759 0.000 1.109 110 N CA -0.039 52.657 53.050 -0.590 0.000 0.855 110 N CB -0.050 37.929 38.487 -0.846 0.000 0.974 110 N HN 0.598 nan 8.380 nan 0.000 0.482 111 Y N 2.213 122.213 120.300 -0.500 0.000 2.319 111 Y HA 0.105 4.631 4.550 -0.040 0.000 0.328 111 Y C 0.977 176.776 175.900 -0.168 0.000 1.133 111 Y CA -0.410 57.538 58.100 -0.253 0.000 1.265 111 Y CB 0.240 38.697 38.460 -0.005 0.000 1.218 111 Y HN 0.204 nan 8.280 nan 0.000 0.508 112 N N 4.987 123.206 118.700 -0.801 0.000 2.714 112 N HA -0.243 4.468 4.740 -0.049 0.000 0.253 112 N C -0.684 174.655 175.510 -0.285 0.000 1.024 112 N CA 0.418 53.125 53.050 -0.572 0.000 0.726 112 N CB -0.761 37.381 38.487 -0.576 0.000 0.908 112 N HN 0.737 nan 8.380 nan 0.000 0.542 113 I N -2.524 117.892 120.570 -0.257 0.000 2.886 113 I HA 0.282 4.422 4.170 -0.049 0.000 0.299 113 I C 0.594 176.625 176.117 -0.142 0.000 1.044 113 I CA -0.556 60.636 61.300 -0.180 0.000 1.310 113 I CB 0.651 38.540 38.000 -0.185 0.000 1.441 113 I HN -0.056 nan 8.210 nan 0.000 0.578 114 D N 3.641 123.976 120.400 -0.107 0.000 2.383 114 D HA 0.184 4.794 4.640 -0.049 0.000 0.245 114 D C 0.966 177.216 176.300 -0.082 0.000 1.263 114 D CA 0.023 53.972 54.000 -0.085 0.000 0.936 114 D CB 0.560 41.321 40.800 -0.065 0.000 1.053 114 D HN 0.624 nan 8.370 nan 0.000 0.507 115 L N 3.356 124.527 121.223 -0.087 0.000 2.012 115 L HA -0.173 4.137 4.340 -0.049 0.000 0.210 115 L C 2.463 179.291 176.870 -0.070 0.000 1.073 115 L CA 1.040 55.828 54.840 -0.088 0.000 0.748 115 L CB -0.379 41.627 42.059 -0.088 0.000 0.891 115 L HN 0.372 nan 8.230 nan 0.000 0.431 116 K N 0.329 120.696 120.400 -0.055 0.000 2.152 116 K HA -0.180 4.110 4.320 -0.049 0.000 0.206 116 K C 1.959 178.536 176.600 -0.039 0.000 1.048 116 K CA 1.451 57.713 56.287 -0.043 0.000 0.933 116 K CB -0.002 32.478 32.500 -0.034 0.000 0.721 116 K HN 0.323 nan 8.250 nan 0.000 0.447 117 A N 0.327 123.121 122.820 -0.042 0.000 2.063 117 A HA 0.093 4.383 4.320 -0.049 0.000 0.211 117 A C 1.576 179.137 177.584 -0.038 0.000 1.177 117 A CA 0.269 52.284 52.037 -0.036 0.000 0.759 117 A CB 0.135 19.114 19.000 -0.035 0.000 0.857 117 A HN 0.236 nan 8.150 nan 0.000 0.468 118 R N -1.918 118.553 120.500 -0.049 0.000 2.437 118 R HA 0.198 4.508 4.340 -0.049 0.000 0.257 118 R C -0.114 176.156 176.300 -0.049 0.000 0.927 118 R CA 0.307 56.378 56.100 -0.048 0.000 1.078 118 R CB 0.316 30.581 30.300 -0.059 0.000 1.161 118 R HN 0.410 nan 8.270 nan 0.000 0.529 119 c N 1.690 120.254 118.600 -0.060 0.000 2.849 119 c HA 0.282 4.822 4.570 -0.049 0.000 0.271 119 c C 0.085 174.139 174.090 -0.061 0.000 1.519 119 c CA -0.958 55.326 56.329 -0.074 0.000 1.783 119 c CB -1.634 40.799 42.510 -0.129 0.000 2.869 119 c HN 0.490 nan 8.230 nan 0.000 0.527 120 N N 0.000 118.679 118.700 -0.035 0.000 1.763 120 N HA 0.000 4.710 4.740 -0.049 0.000 0.220 120 N CA 0.000 53.036 53.050 -0.023 0.000 0.885 120 N CB 0.000 38.473 38.487 -0.024 0.000 1.341 120 N HN 0.000 nan 8.380 nan 0.000 0.667