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 3osh_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 0.000 175.472 175.510 -0.063 0.000 1.280 1 N CA 0.000 52.967 53.050 -0.139 0.000 0.885 1 N CB 0.000 38.425 38.487 -0.104 0.000 1.341 2 L N -0.713 120.465 121.223 -0.075 0.000 2.079 2 L HA -0.143 4.152 4.340 -0.075 0.000 0.210 2 L C 1.920 178.770 176.870 -0.034 0.000 1.081 2 L CA 1.606 56.423 54.840 -0.037 0.000 0.752 2 L CB -0.490 41.481 42.059 -0.147 0.000 0.896 2 L HN 0.650 nan 8.230 nan 0.000 0.433 3 Y N 0.909 121.117 120.300 -0.154 0.000 2.165 3 Y HA -0.316 4.188 4.550 -0.076 0.000 0.286 3 Y C 2.657 178.471 175.900 -0.143 0.000 1.155 3 Y CA 1.782 59.778 58.100 -0.174 0.000 1.164 3 Y CB -0.212 38.171 38.460 -0.128 0.000 0.978 3 Y HN 0.194 nan 8.280 nan 0.000 0.513 4 Q N -1.226 118.501 119.800 -0.122 0.000 2.119 4 Q HA -0.172 4.124 4.340 -0.075 0.000 0.201 4 Q C 2.108 177.997 176.000 -0.186 0.000 0.972 4 Q CA 1.518 57.193 55.803 -0.213 0.000 0.847 4 Q CB -0.430 28.067 28.738 -0.400 0.000 0.903 4 Q HN 0.526 nan 8.270 nan 0.000 0.433 5 F N 2.118 121.938 119.950 -0.217 0.000 2.134 5 F HA -0.190 4.295 4.527 -0.069 0.000 0.299 5 F C 2.179 177.840 175.800 -0.233 0.000 1.097 5 F CA 1.487 59.380 58.000 -0.178 0.000 1.264 5 F CB -0.254 38.701 39.000 -0.076 0.000 1.001 5 F HN -0.115 nan 8.300 nan 0.000 0.479 6 K N 0.243 120.403 120.400 -0.400 0.000 2.044 6 K HA -0.233 4.042 4.320 -0.075 0.000 0.210 6 K C 1.986 178.308 176.600 -0.463 0.000 1.049 6 K CA 1.839 57.782 56.287 -0.574 0.000 0.927 6 K CB -0.390 31.613 32.500 -0.829 0.000 0.713 6 K HN 0.325 nan 8.250 nan 0.000 0.443 7 N N 0.309 118.755 118.700 -0.425 0.000 2.188 7 N HA -0.114 4.581 4.740 -0.075 0.000 0.184 7 N C 1.908 177.347 175.510 -0.119 0.000 1.018 7 N CA 1.298 54.190 53.050 -0.263 0.000 0.858 7 N CB -0.067 38.280 38.487 -0.234 0.000 0.989 7 N HN 0.320 nan 8.380 nan 0.000 0.426 8 M N 0.559 120.080 119.600 -0.132 0.000 2.108 8 M HA -0.135 4.300 4.480 -0.075 0.000 0.261 8 M C 2.048 178.237 176.300 -0.185 0.000 1.066 8 M CA 1.416 56.658 55.300 -0.097 0.000 1.107 8 M CB -0.324 32.213 32.600 -0.105 0.000 1.356 8 M HN 0.083 nan 8.290 nan 0.000 0.406 9 I N -0.107 120.265 120.570 -0.331 0.000 2.202 9 I HA -0.287 3.838 4.170 -0.075 0.000 0.242 9 I C 2.409 178.454 176.117 -0.120 0.000 1.091 9 I CA 1.328 62.444 61.300 -0.307 0.000 1.368 9 I CB -0.436 37.316 38.000 -0.414 0.000 1.058 9 I HN 0.351 nan 8.210 nan 0.000 0.410 10 Q N -0.561 119.189 119.800 -0.083 0.000 2.234 10 Q HA -0.260 4.036 4.340 -0.075 0.000 0.206 10 Q C 2.400 178.393 176.000 -0.013 0.000 0.980 10 Q CA 1.625 57.423 55.803 -0.008 0.000 0.869 10 Q CB -0.299 28.422 28.738 -0.027 0.000 0.912 10 Q HN 0.623 nan 8.270 nan 0.000 0.436 11 c N -0.037 118.543 118.600 -0.033 0.000 2.507 11 c HA 0.003 4.528 4.570 -0.075 0.000 0.280 11 c C 2.879 176.960 174.090 -0.015 0.000 1.345 11 c CA 1.242 57.563 56.329 -0.013 0.000 1.736 11 c CB -0.674 41.839 42.510 0.005 0.000 2.060 11 c HN 0.688 nan 8.230 nan 0.000 0.498 12 T N -2.012 112.520 114.554 -0.037 0.000 3.054 12 T HA 0.125 4.431 4.350 -0.075 0.000 0.259 12 T C 0.477 175.169 174.700 -0.014 0.000 1.092 12 T CA 0.807 62.886 62.100 -0.034 0.000 1.121 12 T CB -0.108 68.719 68.868 -0.068 0.000 0.912 12 T HN 0.224 nan 8.240 nan 0.000 0.489 13 V N 3.012 122.924 119.914 -0.004 0.000 2.384 13 V HA 0.342 4.417 4.120 -0.075 0.000 0.257 13 V C -2.001 174.131 176.094 0.062 0.000 0.969 13 V CA -1.422 60.907 62.300 0.049 0.000 0.910 13 V CB 1.227 33.111 31.823 0.102 0.000 1.150 13 V HN 0.165 nan 8.190 nan 0.000 0.481 14 P HA -0.011 nan 4.420 nan 0.000 0.231 14 P C 0.998 178.312 177.300 0.023 0.000 1.168 14 P CA 0.684 63.803 63.100 0.031 0.000 0.779 14 P CB 0.298 32.009 31.700 0.017 0.000 0.844 18 S N 1.513 117.154 115.700 -0.097 0.000 2.563 18 S HA -0.004 4.421 4.470 -0.075 0.000 0.269 18 S C 1.265 175.882 174.600 0.028 0.000 1.364 18 S CA -0.011 58.159 58.200 -0.050 0.000 1.010 18 S CB 0.270 63.354 63.200 -0.193 0.000 0.877 18 S HN 0.782 nan 8.310 nan 0.000 0.549 19 W N 1.983 123.323 121.300 0.066 0.000 2.523 19 W HA 0.153 4.792 4.660 -0.035 0.000 0.278 19 W C 1.758 178.381 176.519 0.172 0.000 1.236 19 W CA 0.589 58.039 57.345 0.175 0.000 1.306 19 W CB -1.483 28.001 29.460 0.040 0.000 1.101 19 W HN 0.781 nan 8.180 nan 0.000 0.577 20 A N 1.832 123.922 122.820 -1.217 0.000 2.076 20 A HA -0.235 4.040 4.320 -0.075 0.000 0.220 20 A C 1.571 178.955 177.584 -0.332 0.000 1.160 20 A CA 2.138 53.558 52.037 -1.028 0.000 0.653 20 A CB -0.903 17.469 19.000 -1.047 0.000 0.801 20 A HN 0.177 nan 8.150 nan 0.000 0.455 21 D N -0.952 119.230 120.400 -0.364 0.000 2.218 21 D HA -0.102 4.493 4.640 -0.075 0.000 0.204 21 D C 0.836 177.014 176.300 -0.202 0.000 0.976 21 D CA 1.108 54.861 54.000 -0.411 0.000 0.853 21 D CB -0.271 40.004 40.800 -0.876 0.000 0.939 21 D HN 0.603 nan 8.370 nan 0.000 0.481 22 F N -0.507 119.498 119.950 0.092 0.000 2.695 22 F HA 0.365 4.852 4.527 -0.066 0.000 0.303 22 F C 2.010 177.896 175.800 0.143 0.000 1.091 22 F CA -0.250 57.777 58.000 0.045 0.000 1.300 22 F CB 0.071 39.014 39.000 -0.094 0.000 1.071 22 F HN -0.130 nan 8.300 nan 0.000 0.578 23 A N -1.030 121.971 122.820 0.302 0.000 2.123 23 A HA 0.005 4.280 4.320 -0.075 0.000 0.214 23 A C 0.380 178.077 177.584 0.188 0.000 1.152 23 A CA 1.104 53.304 52.037 0.272 0.000 0.728 23 A CB -0.075 19.045 19.000 0.200 0.000 0.814 23 A HN 0.181 nan 8.150 nan 0.000 0.464 24 D N -1.722 118.765 120.400 0.145 0.000 2.668 24 D HA 0.309 4.904 4.640 -0.075 0.000 0.247 24 D C -1.771 174.470 176.300 -0.099 0.000 1.268 24 D CA -0.245 53.729 54.000 -0.043 0.000 0.842 24 D CB -0.061 40.600 40.800 -0.231 0.000 1.399 24 D HN 0.142 nan 8.370 nan 0.000 0.530 25 Y N 2.041 122.286 120.300 -0.093 0.000 2.433 25 Y HA 0.515 5.016 4.550 -0.082 0.000 0.337 25 Y C 0.686 176.541 175.900 -0.075 0.000 1.026 25 Y CA 0.556 58.593 58.100 -0.104 0.000 1.037 25 Y CB 1.575 39.987 38.460 -0.079 0.000 1.245 25 Y HN 0.486 nan 8.280 nan 0.000 0.443 26 G N 2.565 111.161 108.800 -0.340 0.000 2.578 26 G HA2 -0.325 3.590 3.960 -0.075 0.000 0.275 26 G HA3 -0.325 3.590 3.960 -0.075 0.000 0.275 26 G C 0.735 175.594 174.900 -0.068 0.000 1.271 26 G CA 0.069 45.070 45.100 -0.165 0.000 0.941 26 G HN 0.954 nan 8.290 nan 0.000 0.564 27 c N -1.203 117.393 118.600 -0.008 0.000 2.634 27 c HA 0.393 4.918 4.570 -0.075 0.000 0.268 27 c C 1.994 175.874 174.090 -0.350 0.000 1.322 27 c CA 1.372 57.590 56.329 -0.184 0.000 1.737 27 c CB -1.093 41.276 42.510 -0.235 0.000 1.976 27 c HN 0.495 nan 8.230 nan 0.000 0.547 28 Y N -1.588 118.760 120.300 0.080 0.000 2.467 28 Y HA 0.247 4.752 4.550 -0.076 0.000 0.259 28 Y C 1.367 177.359 175.900 0.153 0.000 1.084 28 Y CA -0.319 57.846 58.100 0.109 0.000 1.275 28 Y CB -0.169 38.357 38.460 0.110 0.000 1.208 28 Y HN 0.079 nan 8.280 nan 0.000 0.511 29 c N 2.369 121.145 118.600 0.295 0.000 2.540 29 c HA 0.642 5.167 4.570 -0.075 0.000 0.377 29 c C 1.169 175.400 174.090 0.235 0.000 1.274 29 c CA 0.305 56.805 56.329 0.285 0.000 1.718 29 c CB -1.161 41.502 42.510 0.256 0.000 2.391 29 c HN 0.819 nan 8.230 nan 0.000 0.565 30 G N 3.731 112.685 108.800 0.256 0.000 2.428 30 G HA2 -0.115 3.800 3.960 -0.075 0.000 0.202 30 G HA3 -0.115 3.800 3.960 -0.075 0.000 0.202 30 G C 0.625 175.644 174.900 0.199 0.000 1.247 30 G CA -0.297 44.932 45.100 0.215 0.000 1.020 30 G HN 0.496 nan 8.290 nan 0.000 0.529 31 K N 0.455 120.956 120.400 0.168 0.000 2.127 31 K HA -0.145 4.130 4.320 -0.075 0.000 0.212 31 K C 1.867 178.532 176.600 0.109 0.000 1.050 31 K CA 1.437 57.817 56.287 0.155 0.000 0.929 31 K CB -0.878 31.686 32.500 0.106 0.000 0.715 31 K HN 1.130 nan 8.250 nan 0.000 0.457 32 G N 0.232 109.065 108.800 0.055 0.000 2.321 32 G HA2 0.175 4.091 3.960 -0.075 0.000 0.237 32 G HA3 0.175 4.091 3.960 -0.075 0.000 0.237 32 G C 0.289 175.173 174.900 -0.026 0.000 1.282 32 G CA 0.261 45.345 45.100 -0.026 0.000 0.886 32 G HN 0.360 nan 8.290 nan 0.000 0.528 33 G N 0.066 108.804 108.800 -0.103 0.000 4.849 33 G HA2 0.567 4.483 3.960 -0.075 0.000 0.247 33 G HA3 0.567 4.483 3.960 -0.075 0.000 0.247 33 G C -0.117 174.658 174.900 -0.208 0.000 1.128 33 G CA 0.622 45.665 45.100 -0.095 0.000 0.864 33 G HN 1.456 nan 8.290 nan 0.000 0.567 34 S N -1.030 114.319 115.700 -0.585 0.000 2.615 34 S HA 0.890 5.315 4.470 -0.075 0.000 0.268 34 S C 0.254 174.687 174.600 -0.279 0.000 1.146 34 S CA 0.460 58.495 58.200 -0.275 0.000 0.818 34 S CB 1.549 64.685 63.200 -0.105 0.000 1.111 34 S HN 2.154 nan 8.310 nan 0.000 0.465 35 G N 0.573 109.378 108.800 0.008 0.000 2.681 35 G HA2 0.022 3.937 3.960 -0.075 0.000 0.220 35 G HA3 0.022 3.937 3.960 -0.075 0.000 0.220 35 G C -0.338 174.679 174.900 0.195 0.000 1.353 35 G CA -0.294 44.838 45.100 0.054 0.000 0.872 35 G HN 1.614 nan 8.290 nan 0.000 0.557 36 T N 3.692 118.326 114.554 0.133 0.000 2.749 36 T HA 0.551 4.857 4.350 -0.075 0.000 0.295 36 T C -2.099 172.722 174.700 0.202 0.000 0.936 36 T CA -0.310 61.879 62.100 0.148 0.000 1.060 36 T CB 1.379 70.291 68.868 0.074 0.000 0.904 36 T HN 0.533 nan 8.240 nan 0.000 0.500 37 P HA 0.029 nan 4.420 nan 0.000 0.265 37 P C 1.134 178.509 177.300 0.124 0.000 1.193 37 P CA -0.276 62.967 63.100 0.237 0.000 0.765 37 P CB 0.437 32.194 31.700 0.096 0.000 0.823 38 V N -0.595 119.383 119.914 0.106 0.000 3.129 38 V HA 0.082 4.157 4.120 -0.075 0.000 0.259 38 V C 0.388 176.509 176.094 0.044 0.000 1.116 38 V CA 1.364 63.689 62.300 0.042 0.000 1.127 38 V CB -1.026 30.783 31.823 -0.024 0.000 0.742 38 V HN 0.630 nan 8.190 nan 0.000 0.474 39 D N -2.749 117.699 120.400 0.080 0.000 2.809 39 D HA 0.137 4.733 4.640 -0.075 0.000 0.336 39 D C 0.015 176.366 176.300 0.085 0.000 1.367 39 D CA -0.090 53.955 54.000 0.076 0.000 0.815 39 D CB 0.201 41.050 40.800 0.081 0.000 1.381 39 D HN -0.128 nan 8.370 nan 0.000 0.471 40 D N -0.526 119.916 120.400 0.070 0.000 2.144 40 D HA -0.067 4.528 4.640 -0.075 0.000 0.199 40 D C 1.829 178.171 176.300 0.071 0.000 0.984 40 D CA 0.905 54.942 54.000 0.062 0.000 0.834 40 D CB -0.078 40.754 40.800 0.053 0.000 0.955 40 D HN 0.277 nan 8.370 nan 0.000 0.465 41 L N 0.962 122.219 121.223 0.057 0.000 2.046 41 L HA -0.135 4.160 4.340 -0.075 0.000 0.208 41 L C 1.594 178.492 176.870 0.046 0.000 1.077 41 L CA 1.800 56.632 54.840 -0.013 0.000 0.747 41 L CB -0.621 41.290 42.059 -0.248 0.000 0.896 41 L HN -0.159 nan 8.230 nan 0.000 0.432 42 D N -0.580 119.917 120.400 0.162 0.000 2.144 42 D HA -0.179 4.416 4.640 -0.075 0.000 0.199 42 D C 2.316 178.702 176.300 0.144 0.000 0.984 42 D CA 1.091 55.229 54.000 0.230 0.000 0.834 42 D CB 0.055 41.014 40.800 0.264 0.000 0.955 42 D HN 0.297 nan 8.370 nan 0.000 0.465 43 R N -0.590 119.957 120.500 0.079 0.000 2.096 43 R HA -0.087 4.209 4.340 -0.075 0.000 0.235 43 R C 2.557 178.877 176.300 0.034 0.000 1.127 43 R CA 1.274 57.377 56.100 0.006 0.000 0.968 43 R CB -0.472 29.834 30.300 0.010 0.000 0.861 43 R HN 0.298 nan 8.270 nan 0.000 0.440 44 c N -0.573 118.095 118.600 0.113 0.000 2.422 44 c HA -0.123 4.403 4.570 -0.075 0.000 0.279 44 c C 2.767 177.009 174.090 0.252 0.000 1.305 44 c CA 0.158 56.602 56.329 0.191 0.000 1.757 44 c CB -0.816 41.906 42.510 0.353 0.000 1.962 44 c HN 0.623 nan 8.230 nan 0.000 0.499 45 c N -0.362 118.399 118.600 0.269 0.000 2.467 45 c HA -0.083 4.442 4.570 -0.075 0.000 0.279 45 c C 2.790 176.993 174.090 0.188 0.000 1.347 45 c CA 0.811 57.334 56.329 0.322 0.000 1.748 45 c CB -1.392 41.325 42.510 0.345 0.000 1.977 45 c HN 0.686 nan 8.230 nan 0.000 0.501 46 Q N 0.706 120.481 119.800 -0.041 0.000 2.050 46 Q HA -0.189 4.107 4.340 -0.075 0.000 0.202 46 Q C 2.027 177.938 176.000 -0.148 0.000 0.980 46 Q CA 2.075 57.646 55.803 -0.386 0.000 0.840 46 Q CB -0.206 27.985 28.738 -0.911 0.000 0.898 46 Q HN 0.575 nan 8.270 nan 0.000 0.424 47 T N 0.353 114.862 114.554 -0.075 0.000 2.720 47 T HA -0.211 4.094 4.350 -0.075 0.000 0.268 47 T C 1.556 176.248 174.700 -0.014 0.000 1.037 47 T CA 1.436 63.513 62.100 -0.038 0.000 1.144 47 T CB -0.475 68.385 68.868 -0.013 0.000 0.864 47 T HN 0.471 nan 8.240 nan 0.000 0.444 48 H N 0.984 119.995 119.070 -0.098 0.000 2.321 48 H HA -0.116 4.396 4.556 -0.074 0.000 0.300 48 H C 1.741 176.920 175.328 -0.249 0.000 1.087 48 H CA 1.674 57.593 56.048 -0.216 0.000 1.319 48 H CB 0.001 29.614 29.762 -0.248 0.000 1.379 48 H HN 0.268 nan 8.280 nan 0.000 0.501 49 D N 0.363 120.684 120.400 -0.132 0.000 2.097 49 D HA -0.133 4.462 4.640 -0.075 0.000 0.195 49 D C 1.939 178.221 176.300 -0.030 0.000 0.989 49 D CA 0.760 54.709 54.000 -0.086 0.000 0.827 49 D CB -0.422 40.469 40.800 0.152 0.000 0.966 49 D HN 0.378 nan 8.370 nan 0.000 0.456 50 N N 0.177 118.865 118.700 -0.020 0.000 2.223 50 N HA -0.123 4.572 4.740 -0.075 0.000 0.185 50 N C 1.880 177.389 175.510 -0.003 0.000 1.016 50 N CA 0.422 53.472 53.050 -0.000 0.000 0.863 50 N CB -0.738 37.738 38.487 -0.018 0.000 0.983 50 N HN 0.226 nan 8.380 nan 0.000 0.429 51 c N 0.091 118.667 118.600 -0.040 0.000 2.440 51 c HA -0.069 4.456 4.570 -0.075 0.000 0.278 51 c C 2.327 176.463 174.090 0.077 0.000 1.295 51 c CA 0.300 56.622 56.329 -0.013 0.000 1.738 51 c CB -1.329 41.148 42.510 -0.055 0.000 1.987 51 c HN 0.355 nan 8.230 nan 0.000 0.492 52 Y N 1.863 122.053 120.300 -0.183 0.000 2.200 52 Y HA -0.069 4.436 4.550 -0.075 0.000 0.290 52 Y C 2.496 178.359 175.900 -0.061 0.000 1.137 52 Y CA 1.528 59.547 58.100 -0.135 0.000 1.163 52 Y CB -1.102 37.277 38.460 -0.135 0.000 0.988 52 Y HN 0.420 nan 8.280 nan 0.000 0.518 53 N N 0.206 118.977 118.700 0.119 0.000 2.166 53 N HA -0.144 4.551 4.740 -0.075 0.000 0.186 53 N C 1.717 177.246 175.510 0.033 0.000 1.019 53 N CA 1.145 54.233 53.050 0.063 0.000 0.856 53 N CB -0.217 38.304 38.487 0.056 0.000 0.993 53 N HN 0.374 nan 8.380 nan 0.000 0.426 54 E N 1.032 121.250 120.200 0.030 0.000 2.051 54 E HA -0.057 4.248 4.350 -0.075 0.000 0.192 54 E C 1.916 178.518 176.600 0.004 0.000 0.991 54 E CA 0.887 57.295 56.400 0.013 0.000 0.799 54 E CB -0.353 29.352 29.700 0.009 0.000 0.748 54 E HN 0.321 nan 8.360 nan 0.000 0.449 55 A N 1.706 124.527 122.820 0.002 0.000 1.978 55 A HA -0.190 4.085 4.320 -0.075 0.000 0.220 55 A C 1.946 179.512 177.584 -0.030 0.000 1.170 55 A CA 1.227 53.251 52.037 -0.022 0.000 0.636 55 A CB -0.365 18.605 19.000 -0.051 0.000 0.810 55 A HN 0.131 nan 8.150 nan 0.000 0.448 56 E N 0.226 120.410 120.200 -0.027 0.000 2.333 56 E HA -0.149 4.156 4.350 -0.075 0.000 0.198 56 E C 1.062 177.652 176.600 -0.017 0.000 1.007 56 E CA 0.682 57.066 56.400 -0.027 0.000 0.845 56 E CB -0.255 29.432 29.700 -0.022 0.000 0.766 56 E HN 0.560 nan 8.360 nan 0.000 0.507 57 N N 0.564 119.258 118.700 -0.010 0.000 2.381 57 N HA -0.037 4.658 4.740 -0.075 0.000 0.182 57 N C 0.752 176.256 175.510 -0.009 0.000 1.025 57 N CA 0.436 53.481 53.050 -0.007 0.000 0.888 57 N CB 0.057 38.542 38.487 -0.004 0.000 0.965 57 N HN 0.200 nan 8.380 nan 0.000 0.438 58 I N 0.683 121.246 120.570 -0.011 0.000 2.496 58 I HA -0.033 4.093 4.170 -0.075 0.000 0.285 58 I C 0.865 176.976 176.117 -0.011 0.000 1.080 58 I CA -0.232 61.062 61.300 -0.010 0.000 1.404 58 I CB 0.732 38.726 38.000 -0.010 0.000 1.403 58 I HN -0.089 nan 8.210 nan 0.000 0.539 59 S N 4.939 120.634 115.700 -0.009 0.000 2.596 59 S HA 0.154 4.579 4.470 -0.075 0.000 0.298 59 S C 1.188 175.783 174.600 -0.010 0.000 1.255 59 S CA 0.617 58.811 58.200 -0.009 0.000 1.083 59 S CB -0.251 62.945 63.200 -0.007 0.000 0.837 59 S HN 1.096 nan 8.310 nan 0.000 0.499 60 G N 3.300 112.092 108.800 -0.013 0.000 2.168 60 G HA2 -0.272 3.643 3.960 -0.075 0.000 0.257 60 G HA3 -0.272 3.643 3.960 -0.075 0.000 0.257 60 G C 0.356 175.250 174.900 -0.009 0.000 0.997 60 G CA 0.205 45.296 45.100 -0.014 0.000 0.708 60 G HN 1.048 nan 8.290 nan 0.000 0.520 61 c N 1.201 119.794 118.600 -0.011 0.000 2.265 61 c HA 0.778 5.303 4.570 -0.075 0.000 0.332 61 c C 0.774 174.854 174.090 -0.018 0.000 1.248 61 c CA -0.874 55.448 56.329 -0.011 0.000 1.727 61 c CB -0.290 42.208 42.510 -0.019 0.000 2.348 61 c HN 0.419 nan 8.230 nan 0.000 0.519 62 R N 5.922 126.426 120.500 0.007 0.000 2.415 62 R HA 0.246 4.541 4.340 -0.075 0.000 0.292 62 R C -2.150 174.169 176.300 0.032 0.000 1.295 62 R CA -1.322 54.808 56.100 0.049 0.000 1.137 62 R CB 1.249 31.628 30.300 0.132 0.000 1.135 62 R HN 0.484 nan 8.270 nan 0.000 0.560 63 P HA -0.193 nan 4.420 nan 0.000 0.218 63 P C 0.480 177.648 177.300 -0.220 0.000 1.148 63 P CA 1.304 64.154 63.100 -0.417 0.000 0.822 63 P CB 0.116 31.092 31.700 -1.206 0.000 0.784 64 Y N -3.093 117.033 120.300 -0.291 0.000 2.439 64 Y HA -0.066 4.441 4.550 -0.072 0.000 0.292 64 Y C 1.513 177.092 175.900 -0.535 0.000 1.130 64 Y CA 0.208 58.089 58.100 -0.366 0.000 1.254 64 Y CB -0.224 37.919 38.460 -0.528 0.000 1.000 64 Y HN -0.059 nan 8.280 nan 0.000 0.554 65 F N -0.962 119.048 119.950 0.101 0.000 2.740 65 F HA 0.174 4.658 4.527 -0.073 0.000 0.304 65 F C 0.824 176.623 175.800 -0.002 0.000 1.098 65 F CA -0.436 57.592 58.000 0.048 0.000 1.258 65 F CB 0.244 39.266 39.000 0.037 0.000 1.061 65 F HN -0.392 nan 8.300 nan 0.000 0.598 66 K N 1.735 122.211 120.400 0.126 0.000 2.383 66 K HA 0.156 4.431 4.320 -0.075 0.000 0.286 66 K C -0.341 176.252 176.600 -0.012 0.000 1.051 66 K CA 0.314 56.644 56.287 0.072 0.000 0.974 66 K CB 0.239 32.783 32.500 0.073 0.000 0.968 66 K HN -0.093 nan 8.250 nan 0.000 0.475 67 T N 6.139 120.678 114.554 -0.025 0.000 2.761 67 T HA 0.235 4.540 4.350 -0.075 0.000 0.296 67 T C -0.530 174.149 174.700 -0.036 0.000 0.934 67 T CA -0.146 61.884 62.100 -0.117 0.000 1.091 67 T CB -0.199 68.646 68.868 -0.038 0.000 0.896 67 T HN 0.492 nan 8.240 nan 0.000 0.515 68 Y N 0.629 120.980 120.300 0.085 0.000 2.699 68 Y HA 0.814 5.319 4.550 -0.075 0.000 0.326 68 Y C 0.286 176.282 175.900 0.160 0.000 1.141 68 Y CA -2.012 56.142 58.100 0.089 0.000 1.246 68 Y CB 0.613 39.105 38.460 0.054 0.000 1.426 68 Y HN 0.426 nan 8.280 nan 0.000 0.559 69 S N 0.960 116.934 115.700 0.456 0.000 2.456 69 S HA 0.683 5.108 4.470 -0.075 0.000 0.316 69 S C -1.571 173.275 174.600 0.410 0.000 1.089 69 S CA -0.423 57.980 58.200 0.339 0.000 1.101 69 S CB -0.407 62.896 63.200 0.172 0.000 0.995 69 S HN 0.769 nan 8.310 nan 0.000 0.468 70 Y N 1.393 121.806 120.300 0.187 0.000 2.670 70 Y HA 0.783 5.288 4.550 -0.076 0.000 0.334 70 Y C -1.125 174.824 175.900 0.082 0.000 1.185 70 Y CA -1.214 56.965 58.100 0.130 0.000 1.053 70 Y CB 0.819 39.390 38.460 0.185 0.000 1.298 70 Y HN 0.576 nan 8.280 nan 0.000 0.459 71 E N 0.778 120.926 120.200 -0.086 0.000 2.340 71 E HA 0.618 4.923 4.350 -0.075 0.000 0.273 71 E C -2.089 174.485 176.600 -0.043 0.000 0.891 71 E CA -0.918 55.359 56.400 -0.205 0.000 0.757 71 E CB 2.432 32.075 29.700 -0.095 0.000 1.231 71 E HN 0.936 nan 8.360 nan 0.000 0.439 72 c N 3.471 122.026 118.600 -0.076 0.000 2.383 72 c HA 0.773 5.298 4.570 -0.075 0.000 0.330 72 c C -1.159 172.921 174.090 -0.018 0.000 1.168 72 c CA 0.118 56.455 56.329 0.014 0.000 1.374 72 c CB -0.261 42.293 42.510 0.073 0.000 2.014 72 c HN 0.726 nan 8.230 nan 0.000 0.439 73 T N 1.975 116.523 114.554 -0.009 0.000 2.942 73 T HA 0.474 4.779 4.350 -0.075 0.000 0.327 73 T C -0.474 174.222 174.700 -0.007 0.000 1.360 73 T CA -0.449 61.643 62.100 -0.013 0.000 1.055 73 T CB 1.290 70.145 68.868 -0.022 0.000 1.261 73 T HN 0.725 nan 8.240 nan 0.000 0.485 74 Q N 0.375 120.172 119.800 -0.006 0.000 2.457 74 Q HA -0.232 4.064 4.340 -0.075 0.000 0.283 74 Q C 1.191 177.190 176.000 -0.002 0.000 1.234 74 Q CA 1.347 57.148 55.803 -0.004 0.000 0.877 74 Q CB -1.876 26.859 28.738 -0.005 0.000 1.250 74 Q HN 2.084 nan 8.270 nan 0.000 0.481 75 G N -1.741 107.059 108.800 -0.001 0.000 2.179 75 G HA2 -0.297 3.618 3.960 -0.075 0.000 0.260 75 G HA3 -0.297 3.618 3.960 -0.075 0.000 0.260 75 G C 0.091 174.991 174.900 0.002 0.000 0.977 75 G CA 0.427 45.528 45.100 0.001 0.000 0.641 75 G HN 0.342 nan 8.290 nan 0.000 0.533 76 T N 0.626 115.183 114.554 0.004 0.000 2.848 76 T HA 0.644 4.949 4.350 -0.075 0.000 0.285 76 T C -0.167 174.544 174.700 0.018 0.000 0.995 76 T CA -0.493 61.611 62.100 0.007 0.000 0.970 76 T CB 2.079 70.949 68.868 0.004 0.000 0.976 76 T HN 0.298 nan 8.240 nan 0.000 0.441 77 L N 2.725 123.963 121.223 0.024 0.000 2.295 77 L HA 0.633 4.928 4.340 -0.075 0.000 0.285 77 L C -0.141 176.758 176.870 0.049 0.000 1.035 77 L CA -0.438 54.436 54.840 0.056 0.000 0.806 77 L CB 1.670 43.755 42.059 0.043 0.000 1.214 77 L HN 0.633 nan 8.230 nan 0.000 0.426 78 T N 1.595 116.196 114.554 0.078 0.000 2.928 78 T HA 0.265 4.570 4.350 -0.075 0.000 0.296 78 T C -0.719 174.032 174.700 0.086 0.000 1.000 78 T CA -0.381 61.751 62.100 0.053 0.000 0.989 78 T CB 1.137 70.025 68.868 0.034 0.000 1.005 78 T HN 0.469 nan 8.240 nan 0.000 0.442 79 c N 4.356 122.979 118.600 0.038 0.000 2.415 79 c HA 0.393 4.918 4.570 -0.075 0.000 0.369 79 c C 1.034 175.147 174.090 0.038 0.000 1.279 79 c CA -0.914 55.434 56.329 0.030 0.000 1.886 79 c CB -0.679 41.793 42.510 -0.063 0.000 2.468 79 c HN 0.777 nan 8.230 nan 0.000 0.553 80 K N 1.764 122.205 120.400 0.068 0.000 2.138 80 K HA 0.278 4.554 4.320 -0.075 0.000 0.251 80 K C 1.390 178.012 176.600 0.037 0.000 1.015 80 K CA 0.004 56.320 56.287 0.049 0.000 0.917 80 K CB 0.628 33.163 32.500 0.059 0.000 1.021 80 K HN 0.880 nan 8.250 nan 0.000 0.485 81 G N 1.187 110.002 108.800 0.026 0.000 2.509 81 G HA2 -0.179 3.736 3.960 -0.075 0.000 0.218 81 G HA3 -0.179 3.736 3.960 -0.075 0.000 0.218 81 G C 0.457 175.373 174.900 0.026 0.000 1.124 81 G CA 0.496 45.608 45.100 0.020 0.000 0.776 81 G HN 0.784 nan 8.290 nan 0.000 0.547 82 D N 0.673 121.094 120.400 0.035 0.000 3.085 82 D HA 0.068 4.663 4.640 -0.075 0.000 0.243 82 D C -0.463 175.869 176.300 0.053 0.000 1.232 82 D CA -0.417 53.606 54.000 0.038 0.000 0.913 82 D CB -0.332 40.490 40.800 0.037 0.000 1.108 82 D HN -0.070 nan 8.370 nan 0.000 0.468 83 N N 1.473 120.203 118.700 0.049 0.000 2.314 83 N HA 0.103 4.798 4.740 -0.075 0.000 0.294 83 N C 0.037 175.571 175.510 0.039 0.000 1.029 83 N CA -0.566 52.519 53.050 0.059 0.000 0.845 83 N CB 1.879 40.401 38.487 0.058 0.000 1.321 83 N HN 0.310 nan 8.380 nan 0.000 0.481 84 N N 0.684 119.409 118.700 0.041 0.000 2.255 84 N HA 0.111 4.807 4.740 -0.075 0.000 0.253 84 N C 1.031 176.553 175.510 0.020 0.000 1.313 84 N CA -0.098 52.968 53.050 0.027 0.000 0.912 84 N CB 0.126 38.629 38.487 0.026 0.000 1.145 84 N HN 0.421 nan 8.380 nan 0.000 0.511 85 A N -0.495 122.332 122.820 0.012 0.000 1.902 85 A HA -0.163 4.113 4.320 -0.075 0.000 0.217 85 A C 2.612 180.198 177.584 0.003 0.000 1.181 85 A CA 1.825 53.865 52.037 0.004 0.000 0.623 85 A CB -1.395 17.606 19.000 0.001 0.000 0.818 85 A HN 0.842 nan 8.150 nan 0.000 0.443 86 c N -0.685 117.920 118.600 0.009 0.000 2.436 86 c HA 0.103 4.628 4.570 -0.075 0.000 0.277 86 c C 3.143 177.247 174.090 0.023 0.000 1.241 86 c CA 1.359 57.693 56.329 0.009 0.000 1.721 86 c CB -1.360 41.157 42.510 0.012 0.000 2.043 86 c HN 0.692 nan 8.230 nan 0.000 0.472 87 A N 0.643 123.494 122.820 0.053 0.000 1.883 87 A HA 0.049 4.325 4.320 -0.075 0.000 0.217 87 A C 2.520 180.122 177.584 0.030 0.000 1.186 87 A CA 2.572 54.672 52.037 0.106 0.000 0.624 87 A CB -1.300 17.782 19.000 0.136 0.000 0.822 87 A HN 0.967 nan 8.150 nan 0.000 0.444 88 A N -0.963 121.858 122.820 0.002 0.000 1.902 88 A HA -0.093 4.182 4.320 -0.075 0.000 0.217 88 A C 2.494 180.036 177.584 -0.070 0.000 1.181 88 A CA 2.208 54.221 52.037 -0.040 0.000 0.623 88 A CB -0.956 18.033 19.000 -0.018 0.000 0.818 88 A HN 0.594 nan 8.150 nan 0.000 0.443 89 S N -0.664 115.009 115.700 -0.045 0.000 2.356 89 S HA -0.126 4.299 4.470 -0.075 0.000 0.223 89 S C 1.932 176.494 174.600 -0.064 0.000 1.032 89 S CA 1.701 59.873 58.200 -0.046 0.000 1.005 89 S CB -0.501 62.682 63.200 -0.027 0.000 0.867 89 S HN 0.291 nan 8.310 nan 0.000 0.449 90 V N 0.967 120.843 119.914 -0.063 0.000 2.295 90 V HA -0.173 3.902 4.120 -0.075 0.000 0.246 90 V C 2.754 178.731 176.094 -0.195 0.000 1.049 90 V CA 1.781 64.045 62.300 -0.060 0.000 1.024 90 V CB -1.092 30.729 31.823 -0.003 0.000 0.648 90 V HN 0.814 nan 8.190 nan 0.000 0.447 91 c N 0.431 118.738 118.600 -0.488 0.000 2.413 91 c HA -0.228 4.298 4.570 -0.075 0.000 0.276 91 c C 2.603 176.429 174.090 -0.440 0.000 1.248 91 c CA 1.840 57.582 56.329 -0.978 0.000 1.742 91 c CB -1.086 40.874 42.510 -0.916 0.000 2.017 91 c HN 0.731 nan 8.230 nan 0.000 0.481 92 D N -0.666 119.590 120.400 -0.240 0.000 2.117 92 D HA -0.122 4.473 4.640 -0.075 0.000 0.197 92 D C 2.199 178.434 176.300 -0.108 0.000 0.987 92 D CA 1.820 55.735 54.000 -0.141 0.000 0.829 92 D CB -0.250 40.496 40.800 -0.089 0.000 0.961 92 D HN 0.604 nan 8.370 nan 0.000 0.460 93 c N 0.434 118.991 118.600 -0.071 0.000 2.413 93 c HA -0.107 4.419 4.570 -0.075 0.000 0.276 93 c C 2.226 176.307 174.090 -0.017 0.000 1.236 93 c CA 0.671 56.994 56.329 -0.010 0.000 1.735 93 c CB -0.883 41.660 42.510 0.054 0.000 2.031 93 c HN 0.410 nan 8.230 nan 0.000 0.474 94 D N 0.032 120.374 120.400 -0.097 0.000 2.117 94 D HA -0.098 4.498 4.640 -0.075 0.000 0.198 94 D C 2.320 178.535 176.300 -0.142 0.000 0.982 94 D CA 0.880 54.734 54.000 -0.242 0.000 0.828 94 D CB -0.513 40.213 40.800 -0.122 0.000 0.967 94 D HN 0.478 nan 8.370 nan 0.000 0.464 95 R N 0.525 120.934 120.500 -0.152 0.000 2.070 95 R HA -0.084 4.211 4.340 -0.075 0.000 0.233 95 R C 2.372 178.598 176.300 -0.123 0.000 1.137 95 R CA 0.941 56.969 56.100 -0.120 0.000 0.945 95 R CB -0.407 29.826 30.300 -0.112 0.000 0.845 95 R HN 0.166 nan 8.270 nan 0.000 0.430 96 L N 0.363 121.517 121.223 -0.115 0.000 2.042 96 L HA -0.160 4.136 4.340 -0.075 0.000 0.210 96 L C 2.777 179.551 176.870 -0.159 0.000 1.076 96 L CA 1.411 56.189 54.840 -0.103 0.000 0.749 96 L CB -0.609 41.409 42.059 -0.068 0.000 0.893 96 L HN 0.368 nan 8.230 nan 0.000 0.432 97 A N -0.049 122.624 122.820 -0.245 0.000 1.898 97 A HA -0.121 4.154 4.320 -0.075 0.000 0.216 97 A C 2.537 179.647 177.584 -0.790 0.000 1.181 97 A CA 1.621 53.363 52.037 -0.491 0.000 0.620 97 A CB -0.639 17.907 19.000 -0.756 0.000 0.819 97 A HN 0.396 nan 8.150 nan 0.000 0.442 98 A N -0.053 122.450 122.820 -0.527 0.000 1.902 98 A HA -0.064 4.211 4.320 -0.075 0.000 0.217 98 A C 2.109 179.518 177.584 -0.291 0.000 1.181 98 A CA 1.484 53.215 52.037 -0.512 0.000 0.623 98 A CB -0.593 18.238 19.000 -0.283 0.000 0.818 98 A HN 0.488 nan 8.150 nan 0.000 0.443 99 I N -1.029 119.430 120.570 -0.185 0.000 2.226 99 I HA -0.302 3.823 4.170 -0.075 0.000 0.245 99 I C 2.675 178.765 176.117 -0.045 0.000 1.100 99 I CA 1.191 62.438 61.300 -0.089 0.000 1.374 99 I CB -0.414 37.547 38.000 -0.065 0.000 1.057 99 I HN 0.531 nan 8.210 nan 0.000 0.413 100 c N 0.784 119.351 118.600 -0.055 0.000 2.432 100 c HA -0.213 4.313 4.570 -0.075 0.000 0.277 100 c C 2.830 177.026 174.090 0.176 0.000 1.249 100 c CA 0.677 57.036 56.329 0.050 0.000 1.725 100 c CB -1.056 41.493 42.510 0.064 0.000 2.028 100 c HN 0.430 nan 8.230 nan 0.000 0.477 101 F N 1.743 121.629 119.950 -0.105 0.000 2.161 101 F HA -0.042 4.441 4.527 -0.074 0.000 0.300 101 F C 2.615 178.382 175.800 -0.055 0.000 1.089 101 F CA 1.200 59.114 58.000 -0.145 0.000 1.282 101 F CB -1.657 37.040 39.000 -0.505 0.000 1.010 101 F HN 0.314 nan 8.300 nan 0.000 0.485 102 A N -0.117 122.777 122.820 0.123 0.000 2.015 102 A HA 0.006 4.282 4.320 -0.075 0.000 0.219 102 A C 2.502 180.137 177.584 0.084 0.000 1.163 102 A CA 1.621 53.708 52.037 0.084 0.000 0.646 102 A CB -1.326 17.693 19.000 0.032 0.000 0.806 102 A HN 0.378 nan 8.150 nan 0.000 0.448 103 G N -1.404 107.444 108.800 0.080 0.000 2.939 103 G HA2 0.420 4.335 3.960 -0.075 0.000 0.210 103 G HA3 0.420 4.335 3.960 -0.075 0.000 0.210 103 G C 0.484 175.430 174.900 0.077 0.000 1.160 103 G CA 0.666 45.805 45.100 0.066 0.000 0.770 103 G HN 0.772 nan 8.290 nan 0.000 0.543 104 A N 1.051 123.933 122.820 0.103 0.000 2.305 104 A HA 0.726 5.001 4.320 -0.075 0.000 0.322 104 A C -2.444 175.199 177.584 0.099 0.000 1.187 104 A CA -1.403 50.689 52.037 0.093 0.000 0.825 104 A CB 1.026 20.081 19.000 0.092 0.000 1.164 104 A HN 0.079 nan 8.150 nan 0.000 0.498 105 P HA 0.135 nan 4.420 nan 0.000 0.271 105 P C -1.146 176.218 177.300 0.107 0.000 1.216 105 P CA 0.317 63.474 63.100 0.094 0.000 0.771 105 P CB 0.156 31.899 31.700 0.072 0.000 0.864 106 Y N 2.917 123.215 120.300 -0.003 0.000 2.320 106 Y HA 0.368 4.876 4.550 -0.070 0.000 0.334 106 Y C 0.163 176.107 175.900 0.072 0.000 1.055 106 Y CA -0.463 57.620 58.100 -0.029 0.000 1.143 106 Y CB 0.957 39.337 38.460 -0.133 0.000 1.193 106 Y HN 0.260 nan 8.280 nan 0.000 0.477 107 N N 4.757 123.449 118.700 -0.013 0.000 2.518 107 N HA 0.144 4.840 4.740 -0.075 0.000 0.254 107 N C -0.091 175.418 175.510 -0.002 0.000 0.979 107 N CA -0.394 52.681 53.050 0.042 0.000 0.930 107 N CB 0.853 39.347 38.487 0.012 0.000 1.152 107 N HN 0.728 nan 8.380 nan 0.000 0.505 108 D N 2.483 122.961 120.400 0.131 0.000 2.239 108 D HA -0.148 4.447 4.640 -0.075 0.000 0.202 108 D C 1.477 177.798 176.300 0.036 0.000 0.993 108 D CA 1.275 55.363 54.000 0.148 0.000 0.874 108 D CB 0.081 40.943 40.800 0.102 0.000 0.922 108 D HN 0.697 nan 8.370 nan 0.000 0.464 109 A N 0.190 122.993 122.820 -0.028 0.000 2.067 109 A HA -0.125 4.151 4.320 -0.075 0.000 0.219 109 A C 1.765 179.253 177.584 -0.160 0.000 1.158 109 A CA 1.076 53.074 52.037 -0.066 0.000 0.661 109 A CB -0.513 18.451 19.000 -0.059 0.000 0.801 109 A HN 0.275 nan 8.150 nan 0.000 0.452 110 N N -2.201 116.311 118.700 -0.313 0.000 2.336 110 N HA 0.093 4.788 4.740 -0.075 0.000 0.189 110 N C -0.242 174.794 175.510 -0.790 0.000 1.113 110 N CA -0.303 52.376 53.050 -0.619 0.000 0.858 110 N CB 0.115 38.070 38.487 -0.887 0.000 0.970 110 N HN 0.563 nan 8.380 nan 0.000 0.471 111 Y N 2.466 122.456 120.300 -0.517 0.000 2.442 111 Y HA -0.011 4.508 4.550 -0.052 0.000 0.330 111 Y C 0.865 176.663 175.900 -0.170 0.000 1.129 111 Y CA -0.246 57.703 58.100 -0.252 0.000 1.365 111 Y CB 0.054 38.511 38.460 -0.005 0.000 1.233 111 Y HN 0.186 nan 8.280 nan 0.000 0.529 112 N N 4.914 123.130 118.700 -0.807 0.000 2.738 112 N HA -0.248 4.447 4.740 -0.075 0.000 0.249 112 N C -0.631 174.699 175.510 -0.301 0.000 1.047 112 N CA 0.391 53.072 53.050 -0.615 0.000 0.707 112 N CB -0.871 37.213 38.487 -0.671 0.000 0.937 112 N HN 0.764 nan 8.380 nan 0.000 0.545 113 I N -2.324 118.084 120.570 -0.270 0.000 2.945 113 I HA 0.232 4.357 4.170 -0.075 0.000 0.292 113 I C 0.588 176.617 176.117 -0.146 0.000 1.093 113 I CA -0.368 60.819 61.300 -0.187 0.000 1.336 113 I CB 0.616 38.502 38.000 -0.192 0.000 1.435 113 I HN -0.031 nan 8.210 nan 0.000 0.593 114 D N 4.493 124.827 120.400 -0.109 0.000 2.402 114 D HA 0.171 4.766 4.640 -0.075 0.000 0.235 114 D C 0.971 177.222 176.300 -0.083 0.000 1.226 114 D CA -0.010 53.939 54.000 -0.086 0.000 0.918 114 D CB 0.628 41.389 40.800 -0.066 0.000 1.043 114 D HN 0.655 nan 8.370 nan 0.000 0.506 115 L N 3.375 124.546 121.223 -0.087 0.000 2.042 115 L HA -0.168 4.127 4.340 -0.075 0.000 0.210 115 L C 2.514 179.342 176.870 -0.070 0.000 1.076 115 L CA 0.988 55.775 54.840 -0.089 0.000 0.749 115 L CB -0.381 41.626 42.059 -0.087 0.000 0.893 115 L HN 0.372 nan 8.230 nan 0.000 0.432 116 K N 0.434 120.801 120.400 -0.055 0.000 2.063 116 K HA -0.198 4.078 4.320 -0.075 0.000 0.208 116 K C 2.028 178.604 176.600 -0.040 0.000 1.048 116 K CA 1.577 57.838 56.287 -0.043 0.000 0.928 116 K CB -0.038 32.442 32.500 -0.033 0.000 0.713 116 K HN 0.314 nan 8.250 nan 0.000 0.442 117 A N 0.390 123.184 122.820 -0.042 0.000 2.030 117 A HA 0.054 4.330 4.320 -0.075 0.000 0.215 117 A C 1.717 179.277 177.584 -0.040 0.000 1.164 117 A CA 0.541 52.556 52.037 -0.037 0.000 0.697 117 A CB 0.054 19.033 19.000 -0.035 0.000 0.827 117 A HN 0.243 nan 8.150 nan 0.000 0.457 118 R N -2.133 118.336 120.500 -0.051 0.000 2.404 118 R HA 0.180 4.476 4.340 -0.075 0.000 0.237 118 R C 0.021 176.289 176.300 -0.053 0.000 0.907 118 R CA 0.321 56.390 56.100 -0.051 0.000 1.063 118 R CB 0.338 30.600 30.300 -0.063 0.000 1.134 118 R HN 0.441 nan 8.270 nan 0.000 0.529 119 c N 0.921 119.483 118.600 -0.065 0.000 2.976 119 c HA 0.327 4.852 4.570 -0.075 0.000 0.274 119 c C 0.462 174.514 174.090 -0.064 0.000 1.487 119 c CA -1.040 55.241 56.329 -0.082 0.000 1.789 119 c CB -1.306 41.122 42.510 -0.137 0.000 2.771 119 c HN 0.359 nan 8.230 nan 0.000 0.551 120 N N 0.000 118.677 118.700 -0.038 0.000 1.763 120 N HA 0.000 4.695 4.740 -0.075 0.000 0.220 120 N CA 0.000 53.036 53.050 -0.024 0.000 0.885 120 N CB 0.000 38.477 38.487 -0.017 0.000 1.341 120 N HN 0.000 nan 8.380 nan 0.000 0.667