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 3q4y_1_A DATA FIRST_RESID 1 DATA SEQUENCE NLYQFKNMIQ cTVPSXRSWA DFADYGcYcG KGGSGTPVDD LDRccQTHDN 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 0.000 175.455 175.510 -0.091 0.000 1.280 1 N CA 0.000 52.951 53.050 -0.165 0.000 0.885 1 N CB 0.000 38.425 38.487 -0.104 0.000 1.341 2 L N -0.895 120.261 121.223 -0.111 0.000 2.079 2 L HA -0.178 4.231 4.340 0.115 0.000 0.210 2 L C 1.920 178.748 176.870 -0.071 0.000 1.081 2 L CA 1.760 56.560 54.840 -0.067 0.000 0.752 2 L CB -0.541 41.399 42.059 -0.198 0.000 0.896 2 L HN 0.633 nan 8.230 nan 0.000 0.433 3 Y N 1.209 121.398 120.300 -0.185 0.000 2.128 3 Y HA -0.324 4.294 4.550 0.113 0.000 0.284 3 Y C 2.721 178.525 175.900 -0.159 0.000 1.154 3 Y CA 1.857 59.837 58.100 -0.201 0.000 1.149 3 Y CB -0.313 38.062 38.460 -0.142 0.000 0.976 3 Y HN 0.201 nan 8.280 nan 0.000 0.505 4 Q N -1.284 118.443 119.800 -0.122 0.000 2.084 4 Q HA -0.184 4.225 4.340 0.115 0.000 0.202 4 Q C 2.141 178.049 176.000 -0.154 0.000 0.978 4 Q CA 1.609 57.298 55.803 -0.191 0.000 0.844 4 Q CB -0.497 28.016 28.738 -0.375 0.000 0.898 4 Q HN 0.542 nan 8.270 nan 0.000 0.426 5 F N 2.397 122.216 119.950 -0.219 0.000 2.171 5 F HA -0.183 4.421 4.527 0.129 0.000 0.300 5 F C 2.198 177.855 175.800 -0.239 0.000 1.090 5 F CA 1.512 59.406 58.000 -0.177 0.000 1.293 5 F CB -0.251 38.696 39.000 -0.088 0.000 1.013 5 F HN -0.093 nan 8.300 nan 0.000 0.486 6 K N 0.296 120.464 120.400 -0.386 0.000 2.063 6 K HA -0.224 4.165 4.320 0.115 0.000 0.208 6 K C 1.841 178.174 176.600 -0.444 0.000 1.048 6 K CA 1.886 57.831 56.287 -0.570 0.000 0.928 6 K CB -0.541 31.453 32.500 -0.843 0.000 0.713 6 K HN 0.324 nan 8.250 nan 0.000 0.442 7 N N 0.448 118.905 118.700 -0.406 0.000 2.244 7 N HA -0.099 4.710 4.740 0.115 0.000 0.183 7 N C 1.934 177.377 175.510 -0.112 0.000 1.016 7 N CA 1.372 54.274 53.050 -0.247 0.000 0.866 7 N CB -0.076 38.283 38.487 -0.213 0.000 0.980 7 N HN 0.351 nan 8.380 nan 0.000 0.430 8 M N 0.571 120.098 119.600 -0.122 0.000 2.117 8 M HA -0.126 4.423 4.480 0.115 0.000 0.262 8 M C 2.063 178.262 176.300 -0.168 0.000 1.065 8 M CA 1.330 56.583 55.300 -0.078 0.000 1.114 8 M CB -0.366 32.181 32.600 -0.089 0.000 1.361 8 M HN 0.075 nan 8.290 nan 0.000 0.408 9 I N 0.224 120.602 120.570 -0.320 0.000 2.113 9 I HA -0.322 3.917 4.170 0.115 0.000 0.238 9 I C 2.400 178.435 176.117 -0.138 0.000 1.070 9 I CA 1.521 62.632 61.300 -0.314 0.000 1.332 9 I CB -0.494 37.250 38.000 -0.427 0.000 1.044 9 I HN 0.345 nan 8.210 nan 0.000 0.402 10 Q N -0.647 119.100 119.800 -0.089 0.000 2.368 10 Q HA -0.251 4.157 4.340 0.115 0.000 0.210 10 Q C 2.301 178.289 176.000 -0.021 0.000 0.982 10 Q CA 1.404 57.197 55.803 -0.017 0.000 0.884 10 Q CB -0.324 28.406 28.738 -0.013 0.000 0.933 10 Q HN 0.634 nan 8.270 nan 0.000 0.460 11 c N -0.160 118.418 118.600 -0.037 0.000 2.527 11 c HA 0.024 4.662 4.570 0.115 0.000 0.280 11 c C 2.808 176.888 174.090 -0.016 0.000 1.353 11 c CA 1.139 57.459 56.329 -0.015 0.000 1.749 11 c CB -0.549 41.965 42.510 0.007 0.000 2.088 11 c HN 0.684 nan 8.230 nan 0.000 0.508 12 T N -2.011 112.521 114.554 -0.037 0.000 3.044 12 T HA 0.139 4.557 4.350 0.115 0.000 0.255 12 T C 0.508 175.199 174.700 -0.015 0.000 1.073 12 T CA 0.778 62.859 62.100 -0.031 0.000 1.125 12 T CB -0.110 68.722 68.868 -0.059 0.000 0.908 12 T HN 0.203 nan 8.240 nan 0.000 0.480 13 V N 3.379 123.283 119.914 -0.016 0.000 2.405 13 V HA 0.328 4.517 4.120 0.115 0.000 0.253 13 V C -1.808 174.310 176.094 0.040 0.000 0.963 13 V CA -1.556 60.761 62.300 0.028 0.000 1.003 13 V CB 1.015 32.874 31.823 0.060 0.000 1.251 13 V HN 0.203 nan 8.190 nan 0.000 0.520 14 P HA -0.061 nan 4.420 nan 0.000 0.225 14 P C 0.802 178.113 177.300 0.017 0.000 1.148 14 P CA 0.694 63.807 63.100 0.020 0.000 0.779 14 P CB 0.341 32.047 31.700 0.010 0.000 0.780 18 S N 1.644 117.310 115.700 -0.056 0.000 2.537 18 S HA 0.137 4.676 4.470 0.115 0.000 0.275 18 S C 1.400 176.008 174.600 0.013 0.000 1.272 18 S CA -0.732 57.450 58.200 -0.029 0.000 1.050 18 S CB 0.338 63.442 63.200 -0.160 0.000 0.961 18 S HN 0.684 nan 8.310 nan 0.000 0.496 19 W N 4.498 125.848 121.300 0.082 0.000 2.359 19 W HA -0.135 4.590 4.660 0.108 0.000 0.275 19 W C 1.328 177.962 176.519 0.191 0.000 1.217 19 W CA 0.990 58.433 57.345 0.164 0.000 1.196 19 W CB -1.562 27.904 29.460 0.010 0.000 1.129 19 W HN 0.801 nan 8.180 nan 0.000 0.566 20 A N 1.624 123.850 122.820 -0.990 0.000 2.076 20 A HA -0.217 4.171 4.320 0.115 0.000 0.220 20 A C 1.561 178.949 177.584 -0.326 0.000 1.160 20 A CA 2.014 53.489 52.037 -0.936 0.000 0.653 20 A CB -0.811 17.688 19.000 -0.835 0.000 0.801 20 A HN 0.202 nan 8.150 nan 0.000 0.455 21 D N -1.265 118.945 120.400 -0.318 0.000 2.312 21 D HA -0.013 4.696 4.640 0.115 0.000 0.211 21 D C 0.789 176.965 176.300 -0.208 0.000 0.964 21 D CA 0.883 54.650 54.000 -0.389 0.000 0.877 21 D CB -0.215 40.082 40.800 -0.839 0.000 0.924 21 D HN 0.587 nan 8.370 nan 0.000 0.515 22 F N -0.130 119.873 119.950 0.089 0.000 2.704 22 F HA 0.361 4.955 4.527 0.111 0.000 0.304 22 F C 2.133 178.034 175.800 0.169 0.000 1.094 22 F CA -0.263 57.775 58.000 0.063 0.000 1.275 22 F CB 0.005 38.989 39.000 -0.027 0.000 1.073 22 F HN -0.131 nan 8.300 nan 0.000 0.586 23 A N -0.882 122.122 122.820 0.306 0.000 2.119 23 A HA -0.077 4.312 4.320 0.115 0.000 0.217 23 A C 0.363 178.072 177.584 0.208 0.000 1.153 23 A CA 1.605 53.807 52.037 0.275 0.000 0.692 23 A CB -0.257 18.809 19.000 0.111 0.000 0.799 23 A HN 0.221 nan 8.150 nan 0.000 0.458 24 D N -2.120 118.389 120.400 0.183 0.000 2.668 24 D HA 0.326 5.034 4.640 0.115 0.000 0.247 24 D C -1.619 174.662 176.300 -0.032 0.000 1.268 24 D CA -0.292 53.716 54.000 0.014 0.000 0.842 24 D CB -0.108 40.595 40.800 -0.162 0.000 1.399 24 D HN 0.156 nan 8.370 nan 0.000 0.530 25 Y N 2.024 122.295 120.300 -0.049 0.000 2.492 25 Y HA 0.545 5.160 4.550 0.108 0.000 0.346 25 Y C 0.769 176.633 175.900 -0.060 0.000 0.997 25 Y CA 0.580 58.636 58.100 -0.073 0.000 1.025 25 Y CB 1.705 40.130 38.460 -0.058 0.000 1.263 25 Y HN 0.479 nan 8.280 nan 0.000 0.454 26 G N 2.296 110.901 108.800 -0.325 0.000 2.578 26 G HA2 -0.323 3.705 3.960 0.115 0.000 0.275 26 G HA3 -0.323 3.705 3.960 0.115 0.000 0.275 26 G C 0.689 175.554 174.900 -0.058 0.000 1.271 26 G CA 0.083 45.092 45.100 -0.151 0.000 0.941 26 G HN 0.999 nan 8.290 nan 0.000 0.564 27 c N -1.249 117.348 118.600 -0.004 0.000 2.634 27 c HA 0.388 5.027 4.570 0.115 0.000 0.268 27 c C 1.997 175.890 174.090 -0.328 0.000 1.322 27 c CA 1.340 57.572 56.329 -0.162 0.000 1.737 27 c CB -1.103 41.288 42.510 -0.197 0.000 1.976 27 c HN 0.502 nan 8.230 nan 0.000 0.547 28 Y N -1.504 118.851 120.300 0.091 0.000 2.467 28 Y HA 0.241 4.810 4.550 0.031 0.000 0.259 28 Y C 1.450 177.453 175.900 0.171 0.000 1.084 28 Y CA -0.330 57.843 58.100 0.121 0.000 1.275 28 Y CB -0.274 38.258 38.460 0.120 0.000 1.208 28 Y HN 0.066 nan 8.280 nan 0.000 0.511 29 c N 2.475 121.267 118.600 0.319 0.000 2.520 29 c HA 0.594 5.233 4.570 0.115 0.000 0.369 29 c C 1.241 175.489 174.090 0.263 0.000 1.244 29 c CA 0.485 57.004 56.329 0.316 0.000 1.677 29 c CB -1.432 41.255 42.510 0.295 0.000 2.324 29 c HN 0.846 nan 8.230 nan 0.000 0.557 30 G N 3.799 112.768 108.800 0.282 0.000 2.384 30 G HA2 -0.138 3.891 3.960 0.115 0.000 0.200 30 G HA3 -0.138 3.891 3.960 0.115 0.000 0.200 30 G C 0.587 175.615 174.900 0.213 0.000 1.205 30 G CA -0.183 45.062 45.100 0.241 0.000 1.116 30 G HN 0.480 nan 8.290 nan 0.000 0.547 31 K N 0.736 121.235 120.400 0.165 0.000 2.152 31 K HA 0.045 4.434 4.320 0.115 0.000 0.206 31 K C 1.902 178.557 176.600 0.092 0.000 1.048 31 K CA 0.907 57.282 56.287 0.145 0.000 0.933 31 K CB -0.670 31.893 32.500 0.105 0.000 0.721 31 K HN 0.866 nan 8.250 nan 0.000 0.447 32 G N -0.210 108.615 108.800 0.041 0.000 2.720 32 G HA2 0.219 4.248 3.960 0.115 0.000 0.237 32 G HA3 0.219 4.248 3.960 0.115 0.000 0.237 32 G C 0.343 175.201 174.900 -0.070 0.000 1.239 32 G CA 0.175 45.242 45.100 -0.055 0.000 0.847 32 G HN 0.359 nan 8.290 nan 0.000 0.593 33 G N -1.179 107.485 108.800 -0.226 0.000 5.362 33 G HA2 0.564 4.593 3.960 0.115 0.000 0.208 33 G HA3 0.564 4.593 3.960 0.115 0.000 0.208 33 G C -0.226 174.554 174.900 -0.200 0.000 1.166 33 G CA 0.915 45.923 45.100 -0.152 0.000 0.659 33 G HN 1.714 nan 8.290 nan 0.000 0.249 34 S N -1.335 114.023 115.700 -0.569 0.000 2.643 34 S HA 0.933 5.472 4.470 0.115 0.000 0.266 34 S C 0.322 174.768 174.600 -0.257 0.000 1.130 34 S CA 0.297 58.366 58.200 -0.218 0.000 0.817 34 S CB 1.609 64.762 63.200 -0.080 0.000 1.107 34 S HN 2.226 nan 8.310 nan 0.000 0.471 35 G N 0.322 109.131 108.800 0.014 0.000 2.660 35 G HA2 0.092 4.121 3.960 0.115 0.000 0.215 35 G HA3 0.092 4.121 3.960 0.115 0.000 0.215 35 G C -0.407 174.603 174.900 0.184 0.000 1.345 35 G CA -0.308 44.819 45.100 0.045 0.000 0.877 35 G HN 1.601 nan 8.290 nan 0.000 0.549 36 T N 3.265 117.897 114.554 0.130 0.000 2.806 36 T HA 0.580 4.999 4.350 0.115 0.000 0.290 36 T C -2.234 172.580 174.700 0.189 0.000 0.966 36 T CA -0.447 61.743 62.100 0.152 0.000 1.060 36 T CB 1.592 70.506 68.868 0.076 0.000 0.927 36 T HN 0.500 nan 8.240 nan 0.000 0.485 37 P HA 0.054 nan 4.420 nan 0.000 0.267 37 P C 1.143 178.510 177.300 0.113 0.000 1.205 37 P CA -0.321 62.908 63.100 0.214 0.000 0.765 37 P CB 0.489 32.260 31.700 0.117 0.000 0.828 38 V N -0.127 119.841 119.914 0.089 0.000 3.041 38 V HA 0.035 4.224 4.120 0.115 0.000 0.260 38 V C 0.382 176.497 176.094 0.036 0.000 1.105 38 V CA 1.413 63.730 62.300 0.030 0.000 1.125 38 V CB -1.108 30.691 31.823 -0.039 0.000 0.730 38 V HN 0.611 nan 8.190 nan 0.000 0.479 39 D N -2.894 117.550 120.400 0.074 0.000 2.792 39 D HA 0.157 4.865 4.640 0.115 0.000 0.335 39 D C 0.025 176.373 176.300 0.081 0.000 1.353 39 D CA -0.127 53.916 54.000 0.071 0.000 0.839 39 D CB 0.123 40.970 40.800 0.079 0.000 1.396 39 D HN -0.126 nan 8.370 nan 0.000 0.479 40 D N -0.563 119.876 120.400 0.064 0.000 2.144 40 D HA -0.067 4.642 4.640 0.115 0.000 0.199 40 D C 1.832 178.170 176.300 0.064 0.000 0.984 40 D CA 0.851 54.885 54.000 0.057 0.000 0.834 40 D CB -0.072 40.757 40.800 0.048 0.000 0.955 40 D HN 0.289 nan 8.370 nan 0.000 0.465 41 L N 0.908 122.158 121.223 0.046 0.000 2.083 41 L HA -0.130 4.279 4.340 0.115 0.000 0.209 41 L C 1.571 178.460 176.870 0.032 0.000 1.083 41 L CA 1.786 56.607 54.840 -0.032 0.000 0.752 41 L CB -0.561 41.343 42.059 -0.259 0.000 0.899 41 L HN -0.171 nan 8.230 nan 0.000 0.433 42 D N -0.484 120.009 120.400 0.154 0.000 2.144 42 D HA -0.170 4.539 4.640 0.115 0.000 0.200 42 D C 2.284 178.680 176.300 0.159 0.000 0.978 42 D CA 1.119 55.258 54.000 0.232 0.000 0.833 42 D CB 0.044 41.000 40.800 0.259 0.000 0.961 42 D HN 0.318 nan 8.370 nan 0.000 0.470 43 R N -0.550 120.004 120.500 0.091 0.000 2.120 43 R HA -0.075 4.333 4.340 0.115 0.000 0.234 43 R C 2.558 178.885 176.300 0.044 0.000 1.123 43 R CA 1.058 57.169 56.100 0.018 0.000 0.975 43 R CB -0.503 29.808 30.300 0.017 0.000 0.866 43 R HN 0.290 nan 8.270 nan 0.000 0.446 44 c N -0.387 118.286 118.600 0.122 0.000 2.425 44 c HA -0.140 4.499 4.570 0.115 0.000 0.277 44 c C 2.790 177.039 174.090 0.265 0.000 1.280 44 c CA 0.367 56.824 56.329 0.212 0.000 1.744 44 c CB -0.707 42.030 42.510 0.378 0.000 1.989 44 c HN 0.627 nan 8.230 nan 0.000 0.491 45 c N -0.282 118.487 118.600 0.283 0.000 2.464 45 c HA -0.081 4.558 4.570 0.115 0.000 0.278 45 c C 2.701 176.900 174.090 0.181 0.000 1.375 45 c CA 0.739 57.263 56.329 0.324 0.000 1.761 45 c CB -1.539 41.197 42.510 0.377 0.000 1.944 45 c HN 0.707 nan 8.230 nan 0.000 0.509 46 Q N 0.993 120.753 119.800 -0.066 0.000 2.079 46 Q HA -0.178 4.231 4.340 0.115 0.000 0.200 46 Q C 1.970 177.842 176.000 -0.214 0.000 0.974 46 Q CA 2.008 57.503 55.803 -0.514 0.000 0.840 46 Q CB -0.195 27.960 28.738 -0.972 0.000 0.898 46 Q HN 0.574 nan 8.270 nan 0.000 0.430 47 T N 0.493 114.988 114.554 -0.099 0.000 2.746 47 T HA -0.200 4.219 4.350 0.115 0.000 0.267 47 T C 1.554 176.235 174.700 -0.031 0.000 1.039 47 T CA 1.382 63.452 62.100 -0.051 0.000 1.142 47 T CB -0.482 68.377 68.868 -0.014 0.000 0.866 47 T HN 0.471 nan 8.240 nan 0.000 0.444 48 H N 1.091 120.096 119.070 -0.108 0.000 2.290 48 H HA -0.129 4.507 4.556 0.133 0.000 0.298 48 H C 1.834 177.001 175.328 -0.269 0.000 1.087 48 H CA 1.908 57.817 56.048 -0.231 0.000 1.291 48 H CB -0.088 29.519 29.762 -0.259 0.000 1.369 48 H HN 0.242 nan 8.280 nan 0.000 0.492 49 D N 0.336 120.646 120.400 -0.150 0.000 2.092 49 D HA -0.153 4.556 4.640 0.115 0.000 0.193 49 D C 2.041 178.320 176.300 -0.035 0.000 0.994 49 D CA 0.946 54.895 54.000 -0.084 0.000 0.828 49 D CB -0.517 40.378 40.800 0.157 0.000 0.963 49 D HN 0.378 nan 8.370 nan 0.000 0.450 50 N N 0.135 118.818 118.700 -0.029 0.000 2.061 50 N HA -0.165 4.644 4.740 0.115 0.000 0.193 50 N C 1.974 177.480 175.510 -0.007 0.000 1.030 50 N CA 0.713 53.758 53.050 -0.009 0.000 0.856 50 N CB -0.991 37.477 38.487 -0.032 0.000 1.023 50 N HN 0.249 nan 8.380 nan 0.000 0.424 51 c N 0.304 118.877 118.600 -0.045 0.000 2.413 51 c HA -0.147 4.492 4.570 0.115 0.000 0.277 51 c C 2.461 176.595 174.090 0.073 0.000 1.265 51 c CA 0.418 56.735 56.329 -0.020 0.000 1.752 51 c CB -1.405 41.063 42.510 -0.070 0.000 1.998 51 c HN 0.367 nan 8.230 nan 0.000 0.489 52 Y N 1.531 121.717 120.300 -0.190 0.000 2.220 52 Y HA -0.043 4.562 4.550 0.092 0.000 0.291 52 Y C 2.498 178.354 175.900 -0.073 0.000 1.129 52 Y CA 1.500 59.509 58.100 -0.151 0.000 1.161 52 Y CB -0.927 37.435 38.460 -0.163 0.000 0.997 52 Y HN 0.413 nan 8.280 nan 0.000 0.522 53 N N 0.133 118.902 118.700 0.114 0.000 2.166 53 N HA -0.142 4.667 4.740 0.115 0.000 0.186 53 N C 1.746 177.272 175.510 0.026 0.000 1.019 53 N CA 1.139 54.222 53.050 0.056 0.000 0.856 53 N CB -0.185 38.333 38.487 0.051 0.000 0.993 53 N HN 0.331 nan 8.380 nan 0.000 0.426 54 E N 1.141 121.355 120.200 0.023 0.000 2.031 54 E HA -0.059 4.360 4.350 0.115 0.000 0.193 54 E C 1.951 178.549 176.600 -0.003 0.000 0.994 54 E CA 0.897 57.301 56.400 0.007 0.000 0.800 54 E CB -0.441 29.261 29.700 0.003 0.000 0.752 54 E HN 0.300 nan 8.360 nan 0.000 0.447 55 A N 1.836 124.651 122.820 -0.008 0.000 1.917 55 A HA -0.215 4.174 4.320 0.115 0.000 0.219 55 A C 1.952 179.513 177.584 -0.039 0.000 1.182 55 A CA 1.493 53.509 52.037 -0.034 0.000 0.633 55 A CB -0.480 18.478 19.000 -0.069 0.000 0.819 55 A HN 0.159 nan 8.150 nan 0.000 0.448 56 E N 0.199 120.376 120.200 -0.038 0.000 2.331 56 E HA -0.185 4.234 4.350 0.115 0.000 0.199 56 E C 1.183 177.772 176.600 -0.019 0.000 1.008 56 E CA 0.888 57.267 56.400 -0.033 0.000 0.843 56 E CB -0.316 29.369 29.700 -0.025 0.000 0.761 56 E HN 0.568 nan 8.360 nan 0.000 0.507 57 N N 0.342 119.034 118.700 -0.014 0.000 2.381 57 N HA -0.063 4.745 4.740 0.115 0.000 0.182 57 N C 0.651 176.155 175.510 -0.010 0.000 1.025 57 N CA 0.465 53.510 53.050 -0.009 0.000 0.888 57 N CB 0.100 38.583 38.487 -0.006 0.000 0.965 57 N HN 0.119 nan 8.380 nan 0.000 0.438 58 I N 0.962 121.524 120.570 -0.013 0.000 2.529 58 I HA -0.010 4.229 4.170 0.115 0.000 0.284 58 I C 1.070 177.181 176.117 -0.010 0.000 1.082 58 I CA -0.436 60.857 61.300 -0.011 0.000 1.406 58 I CB 0.291 38.284 38.000 -0.012 0.000 1.405 58 I HN -0.099 nan 8.210 nan 0.000 0.548 59 S N 4.495 120.190 115.700 -0.008 0.000 2.546 59 S HA 0.210 4.749 4.470 0.115 0.000 0.290 59 S C 1.285 175.881 174.600 -0.007 0.000 1.290 59 S CA 0.548 58.744 58.200 -0.007 0.000 1.069 59 S CB -0.116 63.081 63.200 -0.006 0.000 0.846 59 S HN 1.133 nan 8.310 nan 0.000 0.495 60 G N 3.257 112.052 108.800 -0.009 0.000 2.187 60 G HA2 -0.275 3.754 3.960 0.115 0.000 0.261 60 G HA3 -0.275 3.754 3.960 0.115 0.000 0.261 60 G C 0.354 175.252 174.900 -0.002 0.000 1.000 60 G CA 0.278 45.373 45.100 -0.007 0.000 0.718 60 G HN 1.029 nan 8.290 nan 0.000 0.519 61 c N 1.171 119.768 118.600 -0.006 0.000 2.265 61 c HA 0.752 5.391 4.570 0.115 0.000 0.332 61 c C 0.802 174.885 174.090 -0.013 0.000 1.248 61 c CA -0.947 55.377 56.329 -0.008 0.000 1.727 61 c CB -0.468 42.030 42.510 -0.020 0.000 2.348 61 c HN 0.434 nan 8.230 nan 0.000 0.519 62 R N 5.975 126.483 120.500 0.013 0.000 2.363 62 R HA 0.259 4.668 4.340 0.115 0.000 0.297 62 R C -2.200 174.109 176.300 0.015 0.000 1.208 62 R CA -1.375 54.754 56.100 0.050 0.000 1.121 62 R CB 1.119 31.514 30.300 0.158 0.000 1.124 62 R HN 0.453 nan 8.270 nan 0.000 0.561 63 P HA -0.192 nan 4.420 nan 0.000 0.218 63 P C 0.498 177.629 177.300 -0.281 0.000 1.148 63 P CA 1.245 64.084 63.100 -0.436 0.000 0.822 63 P CB 0.098 31.129 31.700 -1.116 0.000 0.784 64 Y N -2.612 117.456 120.300 -0.387 0.000 2.352 64 Y HA -0.107 4.504 4.550 0.101 0.000 0.292 64 Y C 1.582 177.093 175.900 -0.650 0.000 1.136 64 Y CA 0.412 58.216 58.100 -0.493 0.000 1.227 64 Y CB -0.263 37.763 38.460 -0.723 0.000 0.991 64 Y HN -0.079 nan 8.280 nan 0.000 0.545 65 F N -0.985 119.027 119.950 0.102 0.000 2.727 65 F HA 0.177 4.772 4.527 0.114 0.000 0.302 65 F C 0.815 176.609 175.800 -0.011 0.000 1.107 65 F CA -0.399 57.625 58.000 0.040 0.000 1.277 65 F CB 0.107 39.129 39.000 0.037 0.000 1.079 65 F HN -0.386 nan 8.300 nan 0.000 0.594 66 K N 1.783 122.249 120.400 0.110 0.000 2.402 66 K HA 0.094 4.483 4.320 0.115 0.000 0.285 66 K C -0.326 176.261 176.600 -0.022 0.000 1.054 66 K CA 0.370 56.695 56.287 0.064 0.000 1.001 66 K CB -0.025 32.516 32.500 0.067 0.000 0.946 66 K HN -0.078 nan 8.250 nan 0.000 0.473 67 T N 6.600 121.141 114.554 -0.021 0.000 2.727 67 T HA 0.207 4.626 4.350 0.115 0.000 0.295 67 T C -0.523 174.165 174.700 -0.020 0.000 0.915 67 T CA -0.196 61.843 62.100 -0.101 0.000 1.066 67 T CB -0.355 68.496 68.868 -0.028 0.000 0.891 67 T HN 0.460 nan 8.240 nan 0.000 0.516 68 Y N 0.890 121.241 120.300 0.085 0.000 2.618 68 Y HA 0.792 5.408 4.550 0.110 0.000 0.326 68 Y C 0.401 176.404 175.900 0.172 0.000 1.168 68 Y CA -2.068 56.087 58.100 0.092 0.000 1.269 68 Y CB 0.511 39.000 38.460 0.048 0.000 1.388 68 Y HN 0.396 nan 8.280 nan 0.000 0.528 69 S N 1.324 117.293 115.700 0.448 0.000 2.433 69 S HA 0.674 5.213 4.470 0.115 0.000 0.310 69 S C -1.459 173.389 174.600 0.414 0.000 1.097 69 S CA -0.385 58.019 58.200 0.339 0.000 1.103 69 S CB -0.599 62.703 63.200 0.170 0.000 0.992 69 S HN 0.780 nan 8.310 nan 0.000 0.469 70 Y N 1.348 121.757 120.300 0.181 0.000 2.705 70 Y HA 0.778 5.400 4.550 0.121 0.000 0.332 70 Y C -1.191 174.759 175.900 0.083 0.000 1.221 70 Y CA -1.206 56.968 58.100 0.122 0.000 1.059 70 Y CB 0.778 39.337 38.460 0.164 0.000 1.298 70 Y HN 0.572 nan 8.280 nan 0.000 0.459 71 E N 0.561 120.681 120.200 -0.133 0.000 2.356 71 E HA 0.592 5.011 4.350 0.115 0.000 0.275 71 E C -2.156 174.416 176.600 -0.046 0.000 0.904 71 E CA -0.875 55.387 56.400 -0.230 0.000 0.757 71 E CB 2.501 32.136 29.700 -0.109 0.000 1.232 71 E HN 0.943 nan 8.360 nan 0.000 0.442 72 c N 3.534 122.093 118.600 -0.067 0.000 2.478 72 c HA 0.737 5.376 4.570 0.115 0.000 0.334 72 c C -1.123 172.960 174.090 -0.012 0.000 1.106 72 c CA 0.088 56.429 56.329 0.021 0.000 1.363 72 c CB -0.227 42.335 42.510 0.087 0.000 1.941 72 c HN 0.692 nan 8.230 nan 0.000 0.436 73 T N 2.156 116.706 114.554 -0.007 0.000 2.982 73 T HA 0.524 4.942 4.350 0.115 0.000 0.321 73 T C -0.496 174.201 174.700 -0.004 0.000 1.229 73 T CA -0.349 61.744 62.100 -0.011 0.000 1.044 73 T CB 1.401 70.257 68.868 -0.020 0.000 1.184 73 T HN 0.769 nan 8.240 nan 0.000 0.477 74 Q N 0.979 120.776 119.800 -0.004 0.000 2.453 74 Q HA -0.208 4.201 4.340 0.115 0.000 0.294 74 Q C 1.199 177.199 176.000 0.000 0.000 1.295 74 Q CA 1.157 56.958 55.803 -0.002 0.000 0.853 74 Q CB -1.938 26.799 28.738 -0.003 0.000 1.193 74 Q HN 2.082 nan 8.270 nan 0.000 0.461 75 G N -1.454 107.347 108.800 0.002 0.000 2.168 75 G HA2 -0.338 3.691 3.960 0.115 0.000 0.263 75 G HA3 -0.338 3.691 3.960 0.115 0.000 0.263 75 G C 0.116 175.019 174.900 0.005 0.000 0.977 75 G CA 0.642 45.743 45.100 0.003 0.000 0.659 75 G HN 0.384 nan 8.290 nan 0.000 0.533 76 T N 0.747 115.305 114.554 0.007 0.000 2.807 76 T HA 0.640 5.058 4.350 0.115 0.000 0.279 76 T C 0.054 174.769 174.700 0.025 0.000 0.993 76 T CA -0.494 61.612 62.100 0.011 0.000 0.970 76 T CB 1.935 70.807 68.868 0.007 0.000 0.950 76 T HN 0.279 nan 8.240 nan 0.000 0.441 77 L N 3.186 124.428 121.223 0.032 0.000 2.282 77 L HA 0.552 4.960 4.340 0.115 0.000 0.288 77 L C -0.044 176.861 176.870 0.058 0.000 1.033 77 L CA -0.505 54.376 54.840 0.068 0.000 0.807 77 L CB 1.447 43.539 42.059 0.055 0.000 1.209 77 L HN 0.646 nan 8.230 nan 0.000 0.423 78 T N 1.539 116.146 114.554 0.089 0.000 2.890 78 T HA 0.217 4.636 4.350 0.115 0.000 0.295 78 T C -0.506 174.251 174.700 0.094 0.000 0.993 78 T CA -0.390 61.747 62.100 0.062 0.000 0.979 78 T CB 0.943 69.833 68.868 0.036 0.000 0.967 78 T HN 0.462 nan 8.240 nan 0.000 0.441 79 c N 5.120 123.749 118.600 0.047 0.000 2.442 79 c HA 0.269 4.908 4.570 0.115 0.000 0.362 79 c C 1.240 175.355 174.090 0.042 0.000 1.242 79 c CA -0.916 55.435 56.329 0.037 0.000 1.741 79 c CB -1.220 41.254 42.510 -0.060 0.000 2.378 79 c HN 0.770 nan 8.230 nan 0.000 0.549 80 K N 1.972 122.417 120.400 0.075 0.000 2.286 80 K HA 0.156 4.544 4.320 0.115 0.000 0.256 80 K C 1.464 178.087 176.600 0.038 0.000 0.999 80 K CA 0.261 56.579 56.287 0.051 0.000 0.908 80 K CB 0.448 32.982 32.500 0.057 0.000 0.981 80 K HN 0.852 nan 8.250 nan 0.000 0.500 81 G N 1.279 110.095 108.800 0.027 0.000 2.534 81 G HA2 -0.176 3.853 3.960 0.115 0.000 0.217 81 G HA3 -0.176 3.853 3.960 0.115 0.000 0.217 81 G C 0.477 175.392 174.900 0.026 0.000 1.128 81 G CA 0.445 45.558 45.100 0.021 0.000 0.784 81 G HN 0.798 nan 8.290 nan 0.000 0.542 82 D N 0.741 121.162 120.400 0.035 0.000 3.038 82 D HA 0.058 4.767 4.640 0.115 0.000 0.243 82 D C -0.452 175.879 176.300 0.052 0.000 1.245 82 D CA -0.360 53.662 54.000 0.038 0.000 0.871 82 D CB -0.302 40.521 40.800 0.037 0.000 1.089 82 D HN -0.051 nan 8.370 nan 0.000 0.464 83 N N 1.328 120.057 118.700 0.047 0.000 2.314 83 N HA 0.127 4.936 4.740 0.115 0.000 0.294 83 N C -0.136 175.396 175.510 0.036 0.000 1.029 83 N CA -0.572 52.511 53.050 0.056 0.000 0.845 83 N CB 1.881 40.401 38.487 0.054 0.000 1.321 83 N HN 0.296 nan 8.380 nan 0.000 0.481 84 N N 0.241 118.963 118.700 0.037 0.000 2.327 84 N HA 0.246 5.054 4.740 0.115 0.000 0.257 84 N C 1.085 176.605 175.510 0.017 0.000 1.281 84 N CA -0.407 52.657 53.050 0.024 0.000 0.942 84 N CB 0.170 38.671 38.487 0.024 0.000 1.199 84 N HN 0.415 nan 8.380 nan 0.000 0.532 85 A N -0.396 122.429 122.820 0.009 0.000 1.927 85 A HA -0.245 4.144 4.320 0.115 0.000 0.220 85 A C 2.472 180.055 177.584 -0.002 0.000 1.185 85 A CA 2.077 54.114 52.037 0.001 0.000 0.639 85 A CB -1.437 17.562 19.000 -0.001 0.000 0.820 85 A HN 0.848 nan 8.150 nan 0.000 0.451 86 c N -1.051 117.552 118.600 0.005 0.000 2.476 86 c HA 0.205 4.844 4.570 0.115 0.000 0.278 86 c C 3.139 177.239 174.090 0.016 0.000 1.274 86 c CA 1.184 57.515 56.329 0.004 0.000 1.713 86 c CB -1.324 41.192 42.510 0.009 0.000 2.039 86 c HN 0.693 nan 8.230 nan 0.000 0.484 87 A N 0.599 123.446 122.820 0.045 0.000 1.898 87 A HA 0.159 4.548 4.320 0.115 0.000 0.216 87 A C 2.513 180.105 177.584 0.015 0.000 1.181 87 A CA 2.150 54.244 52.037 0.095 0.000 0.620 87 A CB -1.250 17.829 19.000 0.133 0.000 0.819 87 A HN 0.886 nan 8.150 nan 0.000 0.442 88 A N -0.756 122.060 122.820 -0.007 0.000 1.902 88 A HA -0.119 4.269 4.320 0.115 0.000 0.217 88 A C 2.494 180.030 177.584 -0.080 0.000 1.181 88 A CA 2.259 54.268 52.037 -0.047 0.000 0.623 88 A CB -0.917 18.070 19.000 -0.022 0.000 0.818 88 A HN 0.580 nan 8.150 nan 0.000 0.443 89 S N -0.757 114.910 115.700 -0.055 0.000 2.355 89 S HA -0.110 4.429 4.470 0.115 0.000 0.222 89 S C 1.914 176.466 174.600 -0.079 0.000 1.031 89 S CA 1.607 59.772 58.200 -0.057 0.000 0.993 89 S CB -0.464 62.714 63.200 -0.037 0.000 0.859 89 S HN 0.289 nan 8.310 nan 0.000 0.453 90 V N 0.971 120.835 119.914 -0.084 0.000 2.358 90 V HA -0.151 4.038 4.120 0.115 0.000 0.246 90 V C 2.743 178.703 176.094 -0.224 0.000 1.047 90 V CA 1.691 63.938 62.300 -0.088 0.000 1.035 90 V CB -1.073 30.737 31.823 -0.022 0.000 0.658 90 V HN 0.807 nan 8.190 nan 0.000 0.452 91 c N 0.558 118.856 118.600 -0.505 0.000 2.413 91 c HA -0.214 4.425 4.570 0.115 0.000 0.276 91 c C 2.599 176.417 174.090 -0.454 0.000 1.248 91 c CA 1.812 57.554 56.329 -0.977 0.000 1.742 91 c CB -1.038 40.945 42.510 -0.878 0.000 2.017 91 c HN 0.723 nan 8.230 nan 0.000 0.481 92 D N -0.786 119.462 120.400 -0.253 0.000 2.178 92 D HA -0.098 4.611 4.640 0.115 0.000 0.202 92 D C 2.163 178.396 176.300 -0.112 0.000 0.974 92 D CA 1.524 55.434 54.000 -0.149 0.000 0.841 92 D CB -0.217 40.525 40.800 -0.096 0.000 0.953 92 D HN 0.592 nan 8.370 nan 0.000 0.478 93 c N 0.376 118.924 118.600 -0.086 0.000 2.436 93 c HA -0.101 4.538 4.570 0.115 0.000 0.277 93 c C 2.241 176.316 174.090 -0.025 0.000 1.241 93 c CA 0.730 57.041 56.329 -0.030 0.000 1.721 93 c CB -0.877 41.657 42.510 0.041 0.000 2.043 93 c HN 0.417 nan 8.230 nan 0.000 0.472 94 D N 0.073 120.426 120.400 -0.078 0.000 2.123 94 D HA -0.137 4.572 4.640 0.115 0.000 0.196 94 D C 2.301 178.540 176.300 -0.102 0.000 0.992 94 D CA 1.035 54.939 54.000 -0.159 0.000 0.833 94 D CB -0.535 40.219 40.800 -0.076 0.000 0.954 94 D HN 0.470 nan 8.370 nan 0.000 0.455 95 R N 0.351 120.767 120.500 -0.141 0.000 2.081 95 R HA -0.067 4.342 4.340 0.115 0.000 0.235 95 R C 2.327 178.565 176.300 -0.103 0.000 1.131 95 R CA 0.822 56.856 56.100 -0.111 0.000 0.960 95 R CB -0.284 29.952 30.300 -0.107 0.000 0.856 95 R HN 0.199 nan 8.270 nan 0.000 0.436 96 L N 0.100 121.265 121.223 -0.096 0.000 2.093 96 L HA -0.082 4.327 4.340 0.115 0.000 0.208 96 L C 2.696 179.491 176.870 -0.124 0.000 1.085 96 L CA 1.142 55.933 54.840 -0.082 0.000 0.755 96 L CB -0.523 41.504 42.059 -0.054 0.000 0.904 96 L HN 0.331 nan 8.230 nan 0.000 0.435 97 A N 0.131 122.834 122.820 -0.195 0.000 1.898 97 A HA -0.132 4.257 4.320 0.115 0.000 0.216 97 A C 2.547 179.687 177.584 -0.740 0.000 1.181 97 A CA 1.569 53.354 52.037 -0.420 0.000 0.620 97 A CB -0.626 17.998 19.000 -0.626 0.000 0.819 97 A HN 0.380 nan 8.150 nan 0.000 0.442 98 A N 0.029 122.537 122.820 -0.519 0.000 1.908 98 A HA -0.098 4.291 4.320 0.115 0.000 0.218 98 A C 2.011 179.445 177.584 -0.251 0.000 1.181 98 A CA 1.686 53.428 52.037 -0.492 0.000 0.627 98 A CB -0.492 18.350 19.000 -0.263 0.000 0.818 98 A HN 0.416 nan 8.150 nan 0.000 0.445 99 I N -0.673 119.806 120.570 -0.152 0.000 2.252 99 I HA -0.218 4.021 4.170 0.115 0.000 0.245 99 I C 2.740 178.854 176.117 -0.005 0.000 1.102 99 I CA 1.068 62.333 61.300 -0.059 0.000 1.385 99 I CB -1.600 36.374 38.000 -0.044 0.000 1.064 99 I HN 0.525 nan 8.210 nan 0.000 0.414 100 c N 0.890 119.491 118.600 0.000 0.000 2.429 100 c HA -0.207 4.431 4.570 0.115 0.000 0.277 100 c C 2.906 177.139 174.090 0.238 0.000 1.262 100 c CA 0.413 56.805 56.329 0.104 0.000 1.733 100 c CB -1.124 41.458 42.510 0.121 0.000 2.010 100 c HN 0.361 nan 8.230 nan 0.000 0.483 101 F N 1.888 121.785 119.950 -0.087 0.000 2.126 101 F HA -0.069 4.520 4.527 0.103 0.000 0.299 101 F C 2.618 178.390 175.800 -0.046 0.000 1.096 101 F CA 1.308 59.231 58.000 -0.128 0.000 1.255 101 F CB -1.614 37.121 39.000 -0.442 0.000 0.997 101 F HN 0.302 nan 8.300 nan 0.000 0.479 102 A N -0.048 122.858 122.820 0.142 0.000 1.908 102 A HA -0.081 4.308 4.320 0.115 0.000 0.218 102 A C 2.453 180.090 177.584 0.089 0.000 1.181 102 A CA 1.859 53.950 52.037 0.090 0.000 0.627 102 A CB -1.447 17.577 19.000 0.040 0.000 0.818 102 A HN 0.387 nan 8.150 nan 0.000 0.445 103 G N -1.434 107.417 108.800 0.083 0.000 3.141 103 G HA2 0.443 4.471 3.960 0.115 0.000 0.218 103 G HA3 0.443 4.471 3.960 0.115 0.000 0.218 103 G C 0.386 175.331 174.900 0.075 0.000 1.170 103 G CA 0.629 45.770 45.100 0.068 0.000 0.769 103 G HN 0.786 nan 8.290 nan 0.000 0.546 104 A N 0.775 123.653 122.820 0.096 0.000 2.305 104 A HA 0.741 5.130 4.320 0.115 0.000 0.322 104 A C -2.548 175.082 177.584 0.078 0.000 1.187 104 A CA -1.348 50.736 52.037 0.078 0.000 0.825 104 A CB 1.059 20.101 19.000 0.071 0.000 1.164 104 A HN 0.094 nan 8.150 nan 0.000 0.498 105 P HA 0.206 nan 4.420 nan 0.000 0.276 105 P C -1.235 176.110 177.300 0.075 0.000 1.235 105 P CA 0.270 63.414 63.100 0.074 0.000 0.772 105 P CB 0.193 31.929 31.700 0.059 0.000 0.871 106 Y N 3.187 123.472 120.300 -0.025 0.000 2.341 106 Y HA 0.294 4.913 4.550 0.116 0.000 0.340 106 Y C -0.031 175.900 175.900 0.052 0.000 0.997 106 Y CA -0.215 57.852 58.100 -0.057 0.000 1.149 106 Y CB 0.572 38.933 38.460 -0.166 0.000 1.171 106 Y HN 0.348 nan 8.280 nan 0.000 0.494 107 N N 5.975 124.692 118.700 0.029 0.000 2.546 107 N HA 0.072 4.881 4.740 0.115 0.000 0.238 107 N C -0.190 175.345 175.510 0.041 0.000 0.984 107 N CA -0.488 52.604 53.050 0.069 0.000 0.935 107 N CB 0.941 39.445 38.487 0.028 0.000 1.122 107 N HN 0.737 nan 8.380 nan 0.000 0.510 108 D N 1.927 122.431 120.400 0.174 0.000 2.191 108 D HA -0.256 4.453 4.640 0.115 0.000 0.195 108 D C 1.908 178.242 176.300 0.057 0.000 1.003 108 D CA 1.361 55.471 54.000 0.183 0.000 0.867 108 D CB 0.020 40.893 40.800 0.122 0.000 0.926 108 D HN 0.650 nan 8.370 nan 0.000 0.450 109 A N 0.108 122.922 122.820 -0.011 0.000 2.024 109 A HA -0.189 4.199 4.320 0.115 0.000 0.220 109 A C 1.670 179.158 177.584 -0.160 0.000 1.164 109 A CA 1.434 53.436 52.037 -0.059 0.000 0.643 109 A CB -0.624 18.343 19.000 -0.055 0.000 0.806 109 A HN 0.331 nan 8.150 nan 0.000 0.451 110 N N -2.114 116.395 118.700 -0.320 0.000 2.383 110 N HA 0.092 4.901 4.740 0.115 0.000 0.192 110 N C -0.272 174.726 175.510 -0.854 0.000 1.141 110 N CA -0.279 52.378 53.050 -0.655 0.000 0.851 110 N CB 0.076 38.006 38.487 -0.929 0.000 0.976 110 N HN 0.586 nan 8.380 nan 0.000 0.465 111 Y N 2.185 122.171 120.300 -0.523 0.000 2.319 111 Y HA 0.055 4.674 4.550 0.115 0.000 0.328 111 Y C 0.771 176.569 175.900 -0.171 0.000 1.133 111 Y CA -0.791 57.154 58.100 -0.259 0.000 1.265 111 Y CB 0.182 38.648 38.460 0.011 0.000 1.218 111 Y HN 0.169 nan 8.280 nan 0.000 0.508 112 N N 4.518 122.718 118.700 -0.833 0.000 2.705 112 N HA -0.261 4.548 4.740 0.115 0.000 0.255 112 N C -0.846 174.471 175.510 -0.321 0.000 1.008 112 N CA 0.339 53.012 53.050 -0.630 0.000 0.742 112 N CB -0.838 37.201 38.487 -0.747 0.000 0.906 112 N HN 0.635 nan 8.380 nan 0.000 0.541 113 I N -1.892 118.516 120.570 -0.269 0.000 3.021 113 I HA 0.298 4.537 4.170 0.115 0.000 0.303 113 I C 0.647 176.677 176.117 -0.144 0.000 1.044 113 I CA -0.467 60.721 61.300 -0.187 0.000 1.266 113 I CB 0.394 38.281 38.000 -0.188 0.000 1.447 113 I HN -0.022 nan 8.210 nan 0.000 0.593 114 D N 2.449 122.783 120.400 -0.109 0.000 2.383 114 D HA 0.161 4.870 4.640 0.115 0.000 0.245 114 D C 0.929 177.180 176.300 -0.082 0.000 1.263 114 D CA 0.220 54.169 54.000 -0.085 0.000 0.936 114 D CB 0.346 41.107 40.800 -0.065 0.000 1.053 114 D HN 0.640 nan 8.370 nan 0.000 0.507 115 L N 3.473 124.645 121.223 -0.085 0.000 1.989 115 L HA -0.167 4.241 4.340 0.115 0.000 0.211 115 L C 2.482 179.312 176.870 -0.067 0.000 1.071 115 L CA 1.065 55.854 54.840 -0.085 0.000 0.749 115 L CB -0.389 41.620 42.059 -0.083 0.000 0.890 115 L HN 0.376 nan 8.230 nan 0.000 0.431 116 K N 0.346 120.714 120.400 -0.053 0.000 2.211 116 K HA -0.189 4.200 4.320 0.115 0.000 0.204 116 K C 1.850 178.427 176.600 -0.038 0.000 1.047 116 K CA 1.449 57.712 56.287 -0.041 0.000 0.935 116 K CB 0.026 32.507 32.500 -0.032 0.000 0.728 116 K HN 0.336 nan 8.250 nan 0.000 0.452 117 A N 0.373 123.167 122.820 -0.042 0.000 2.085 117 A HA 0.120 4.509 4.320 0.115 0.000 0.208 117 A C 1.526 179.087 177.584 -0.039 0.000 1.191 117 A CA 0.083 52.098 52.037 -0.037 0.000 0.799 117 A CB 0.197 19.176 19.000 -0.036 0.000 0.877 117 A HN 0.245 nan 8.150 nan 0.000 0.473 118 R N -1.816 118.654 120.500 -0.050 0.000 2.476 118 R HA 0.205 4.614 4.340 0.115 0.000 0.276 118 R C -0.114 176.156 176.300 -0.050 0.000 0.941 118 R CA 0.256 56.327 56.100 -0.049 0.000 1.088 118 R CB 0.294 30.558 30.300 -0.060 0.000 1.216 118 R HN 0.399 nan 8.270 nan 0.000 0.533 119 c N 1.382 119.946 118.600 -0.060 0.000 2.742 119 c HA 0.343 4.982 4.570 0.115 0.000 0.283 119 c C 0.241 174.297 174.090 -0.057 0.000 1.451 119 c CA -1.085 55.200 56.329 -0.073 0.000 1.785 119 c CB -1.326 41.107 42.510 -0.127 0.000 2.664 119 c HN 0.333 nan 8.230 nan 0.000 0.544 120 N N 0.000 118.680 118.700 -0.034 0.000 1.763 120 N HA 0.000 4.809 4.740 0.115 0.000 0.220 120 N CA 0.000 53.038 53.050 -0.020 0.000 0.885 120 N CB 0.000 38.478 38.487 -0.015 0.000 1.341 120 N HN 0.000 nan 8.380 nan 0.000 0.667