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 1yxh_1_A DATA FIRST_RESID 1 DATA SEQUENCE NIYQFKNMIQ cTVPSXRSWW DFADYGcYcG RGGSGTPVDD LDRccQVHDN DATA SEQUENCE cYNQAQEITG cRPKWKTYTY EcSQGTLTcK GRNNAcAATV cDcDRLAAIc DATA SEQUENCE FAGAPYNDNN YNIDLKARcQ 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 0.000 175.461 175.510 -0.082 0.000 1.280 1 N CA 0.000 52.939 53.050 -0.184 0.000 0.885 1 N CB 0.000 38.408 38.487 -0.131 0.000 1.341 2 I N -0.681 119.846 120.570 -0.072 0.000 2.248 2 I HA -0.298 3.873 4.170 0.003 0.000 0.248 2 I C 1.786 177.888 176.117 -0.026 0.000 1.107 2 I CA 1.604 62.914 61.300 0.017 0.000 1.373 2 I CB -0.355 37.609 38.000 -0.060 0.000 1.055 2 I HN 0.579 nan 8.210 nan 0.000 0.418 3 Y N 1.899 122.102 120.300 -0.163 0.000 2.181 3 Y HA -0.288 4.264 4.550 0.003 0.000 0.288 3 Y C 2.596 178.401 175.900 -0.160 0.000 1.146 3 Y CA 1.722 59.708 58.100 -0.190 0.000 1.164 3 Y CB -0.335 38.045 38.460 -0.133 0.000 0.982 3 Y HN 0.200 nan 8.280 nan 0.000 0.515 4 Q N -1.253 118.447 119.800 -0.167 0.000 2.119 4 Q HA -0.156 4.186 4.340 0.003 0.000 0.201 4 Q C 2.091 177.967 176.000 -0.206 0.000 0.972 4 Q CA 1.436 57.084 55.803 -0.259 0.000 0.847 4 Q CB -0.446 28.042 28.738 -0.418 0.000 0.903 4 Q HN 0.511 nan 8.270 nan 0.000 0.433 5 F N 2.250 122.059 119.950 -0.235 0.000 2.134 5 F HA -0.187 4.342 4.527 0.003 0.000 0.299 5 F C 2.150 177.792 175.800 -0.262 0.000 1.097 5 F CA 1.501 59.390 58.000 -0.185 0.000 1.264 5 F CB -0.270 38.684 39.000 -0.077 0.000 1.001 5 F HN -0.120 nan 8.300 nan 0.000 0.479 6 K N 0.226 120.372 120.400 -0.424 0.000 2.063 6 K HA -0.226 4.096 4.320 0.003 0.000 0.208 6 K C 2.001 178.295 176.600 -0.509 0.000 1.048 6 K CA 1.751 57.639 56.287 -0.665 0.000 0.928 6 K CB -0.352 31.560 32.500 -0.980 0.000 0.713 6 K HN 0.319 nan 8.250 nan 0.000 0.442 7 N N 0.320 118.755 118.700 -0.442 0.000 2.188 7 N HA -0.121 4.620 4.740 0.003 0.000 0.184 7 N C 1.885 177.327 175.510 -0.113 0.000 1.018 7 N CA 1.250 54.139 53.050 -0.268 0.000 0.858 7 N CB -0.056 38.295 38.487 -0.225 0.000 0.989 7 N HN 0.312 nan 8.380 nan 0.000 0.426 8 M N 0.669 120.197 119.600 -0.119 0.000 2.080 8 M HA -0.135 4.347 4.480 0.003 0.000 0.260 8 M C 2.083 178.308 176.300 -0.125 0.000 1.068 8 M CA 1.391 56.653 55.300 -0.064 0.000 1.109 8 M CB -0.344 32.216 32.600 -0.066 0.000 1.342 8 M HN 0.081 nan 8.290 nan 0.000 0.405 9 I N -0.054 120.368 120.570 -0.248 0.000 2.226 9 I HA -0.329 3.843 4.170 0.003 0.000 0.245 9 I C 2.420 178.490 176.117 -0.077 0.000 1.100 9 I CA 1.476 62.641 61.300 -0.225 0.000 1.374 9 I CB -0.521 37.293 38.000 -0.310 0.000 1.057 9 I HN 0.395 nan 8.210 nan 0.000 0.413 10 Q N -0.411 119.352 119.800 -0.062 0.000 2.170 10 Q HA -0.245 4.096 4.340 0.003 0.000 0.203 10 Q C 2.505 178.510 176.000 0.008 0.000 0.976 10 Q CA 1.723 57.531 55.803 0.007 0.000 0.858 10 Q CB -0.393 28.338 28.738 -0.012 0.000 0.907 10 Q HN 0.637 nan 8.270 nan 0.000 0.433 11 c N 0.572 119.167 118.600 -0.009 0.000 2.453 11 c HA -0.114 4.458 4.570 0.003 0.000 0.277 11 c C 2.926 177.020 174.090 0.006 0.000 1.262 11 c CA 1.731 58.066 56.329 0.010 0.000 1.718 11 c CB -0.863 41.666 42.510 0.032 0.000 2.031 11 c HN 0.724 nan 8.230 nan 0.000 0.480 12 T N -2.336 112.212 114.554 -0.010 0.000 3.044 12 T HA 0.154 4.506 4.350 0.003 0.000 0.255 12 T C 0.533 175.241 174.700 0.013 0.000 1.073 12 T CA 0.742 62.837 62.100 -0.008 0.000 1.125 12 T CB -0.115 68.731 68.868 -0.036 0.000 0.908 12 T HN 0.226 nan 8.240 nan 0.000 0.480 13 V N 3.092 123.021 119.914 0.025 0.000 2.361 13 V HA 0.331 4.452 4.120 0.003 0.000 0.252 13 V C -2.004 174.140 176.094 0.084 0.000 0.986 13 V CA -1.482 60.861 62.300 0.073 0.000 1.033 13 V CB 0.960 32.861 31.823 0.131 0.000 1.282 13 V HN 0.158 nan 8.190 nan 0.000 0.514 14 P HA -0.077 nan 4.420 nan 0.000 0.220 14 P C 1.168 178.495 177.300 0.046 0.000 1.148 14 P CA 1.004 64.134 63.100 0.051 0.000 0.803 14 P CB 0.182 31.903 31.700 0.034 0.000 0.782 18 S N 2.042 117.731 115.700 -0.019 0.000 2.564 18 S HA 0.078 4.549 4.470 0.003 0.000 0.278 18 S C 1.440 176.115 174.600 0.124 0.000 1.333 18 S CA -0.539 57.706 58.200 0.075 0.000 1.048 18 S CB 0.311 63.503 63.200 -0.014 0.000 0.900 18 S HN 0.680 nan 8.310 nan 0.000 0.505 19 W N 4.228 125.639 121.300 0.185 0.000 2.392 19 W HA -0.095 4.565 4.660 0.001 0.000 0.279 19 W C 0.734 177.353 176.519 0.166 0.000 1.225 19 W CA 0.225 57.682 57.345 0.186 0.000 1.233 19 W CB -1.232 28.217 29.460 -0.020 0.000 1.122 19 W HN 0.817 nan 8.180 nan 0.000 0.561 20 W N 2.093 122.836 121.300 -0.929 0.000 2.364 20 W HA -0.170 4.490 4.660 0.000 0.000 0.281 20 W C 1.804 178.140 176.519 -0.305 0.000 1.219 20 W CA 1.823 58.662 57.345 -0.843 0.000 1.220 20 W CB -0.863 28.127 29.460 -0.784 0.000 1.127 20 W HN -0.150 nan 8.180 nan 0.000 0.556 21 D N -1.105 119.205 120.400 -0.150 0.000 2.309 21 D HA -0.123 4.518 4.640 0.003 0.000 0.212 21 D C 1.290 177.487 176.300 -0.172 0.000 0.968 21 D CA 1.135 54.941 54.000 -0.324 0.000 0.882 21 D CB -0.529 39.785 40.800 -0.809 0.000 0.918 21 D HN 0.177 nan 8.370 nan 0.000 0.503 22 F N -0.361 119.646 119.950 0.095 0.000 2.695 22 F HA 0.357 4.884 4.527 0.001 0.000 0.303 22 F C 2.014 177.874 175.800 0.101 0.000 1.091 22 F CA -0.288 57.718 58.000 0.010 0.000 1.300 22 F CB 0.094 38.969 39.000 -0.209 0.000 1.071 22 F HN -0.127 nan 8.300 nan 0.000 0.578 23 A N -1.132 121.849 122.820 0.269 0.000 2.169 23 A HA 0.031 4.352 4.320 0.003 0.000 0.212 23 A C 0.351 178.044 177.584 0.181 0.000 1.153 23 A CA 1.008 53.167 52.037 0.204 0.000 0.756 23 A CB -0.075 18.953 19.000 0.046 0.000 0.813 23 A HN 0.162 nan 8.150 nan 0.000 0.471 24 D N -1.659 118.863 120.400 0.202 0.000 2.668 24 D HA 0.285 4.927 4.640 0.003 0.000 0.247 24 D C -1.765 174.523 176.300 -0.020 0.000 1.268 24 D CA -0.223 53.778 54.000 0.001 0.000 0.842 24 D CB -0.077 40.599 40.800 -0.206 0.000 1.399 24 D HN 0.160 nan 8.370 nan 0.000 0.530 25 Y N 1.739 122.024 120.300 -0.024 0.000 2.421 25 Y HA 0.521 5.074 4.550 0.004 0.000 0.339 25 Y C 0.765 176.644 175.900 -0.035 0.000 0.996 25 Y CA 0.570 58.651 58.100 -0.032 0.000 1.046 25 Y CB 1.569 40.023 38.460 -0.011 0.000 1.226 25 Y HN 0.447 nan 8.280 nan 0.000 0.445 26 G N 2.616 111.204 108.800 -0.354 0.000 2.578 26 G HA2 -0.329 3.632 3.960 0.003 0.000 0.275 26 G HA3 -0.329 3.632 3.960 0.003 0.000 0.275 26 G C 0.753 175.615 174.900 -0.063 0.000 1.271 26 G CA 0.077 45.069 45.100 -0.178 0.000 0.941 26 G HN 0.944 nan 8.290 nan 0.000 0.564 27 c N -1.310 117.288 118.600 -0.004 0.000 2.533 27 c HA 0.367 4.938 4.570 0.003 0.000 0.272 27 c C 2.069 175.990 174.090 -0.282 0.000 1.371 27 c CA 1.415 57.655 56.329 -0.148 0.000 1.758 27 c CB -1.111 41.288 42.510 -0.184 0.000 1.972 27 c HN 0.496 nan 8.230 nan 0.000 0.522 28 Y N -1.616 118.728 120.300 0.074 0.000 2.467 28 Y HA 0.229 4.780 4.550 0.002 0.000 0.259 28 Y C 1.522 177.502 175.900 0.134 0.000 1.084 28 Y CA -0.233 57.925 58.100 0.097 0.000 1.275 28 Y CB -0.175 38.346 38.460 0.102 0.000 1.208 28 Y HN 0.057 nan 8.280 nan 0.000 0.511 29 c N 2.528 121.302 118.600 0.289 0.000 2.551 29 c HA 0.532 5.104 4.570 0.003 0.000 0.369 29 c C 1.336 175.554 174.090 0.214 0.000 1.154 29 c CA 0.627 57.118 56.329 0.271 0.000 1.456 29 c CB -1.810 40.870 42.510 0.285 0.000 2.037 29 c HN 0.887 nan 8.230 nan 0.000 0.547 30 G N 3.421 112.350 108.800 0.216 0.000 2.709 30 G HA2 -0.177 3.785 3.960 0.003 0.000 0.228 30 G HA3 -0.177 3.785 3.960 0.003 0.000 0.228 30 G C -0.013 174.962 174.900 0.126 0.000 1.215 30 G CA -0.137 45.069 45.100 0.177 0.000 1.003 30 G HN 0.865 nan 8.290 nan 0.000 0.584 31 R N 1.414 121.966 120.500 0.087 0.000 2.640 31 R HA 0.491 4.833 4.340 0.003 0.000 0.270 31 R C 0.514 176.824 176.300 0.016 0.000 1.024 31 R CA 1.367 57.499 56.100 0.052 0.000 1.085 31 R CB -0.094 30.227 30.300 0.035 0.000 0.963 31 R HN 2.589 nan 8.270 nan 0.000 0.426 32 G N 1.100 109.894 108.800 -0.009 0.000 3.055 32 G HA2 0.213 4.175 3.960 0.003 0.000 0.685 32 G HA3 0.213 4.175 3.960 0.003 0.000 0.685 32 G C -0.151 174.674 174.900 -0.126 0.000 1.212 32 G CA -0.471 44.573 45.100 -0.094 0.000 0.822 32 G HN 0.986 nan 8.290 nan 0.000 0.610 33 G N -0.103 108.584 108.800 -0.189 0.000 5.252 33 G HA2 0.787 4.748 3.960 0.003 0.000 0.214 33 G HA3 0.787 4.748 3.960 0.003 0.000 0.214 33 G C 0.111 174.913 174.900 -0.164 0.000 0.817 33 G CA 1.134 46.167 45.100 -0.111 0.000 0.715 33 G HN 2.068 nan 8.290 nan 0.000 0.480 34 S N -1.172 114.231 115.700 -0.496 0.000 2.596 34 S HA 0.932 5.403 4.470 0.003 0.000 0.270 34 S C 0.140 174.570 174.600 -0.284 0.000 1.155 34 S CA 0.078 58.142 58.200 -0.226 0.000 0.827 34 S CB 2.138 65.282 63.200 -0.094 0.000 1.130 34 S HN 2.023 nan 8.310 nan 0.000 0.467 35 G N 0.358 109.153 108.800 -0.009 0.000 2.685 35 G HA2 0.088 4.049 3.960 0.003 0.000 0.387 35 G HA3 0.088 4.049 3.960 0.003 0.000 0.387 35 G C -0.508 174.507 174.900 0.191 0.000 1.324 35 G CA -0.427 44.696 45.100 0.039 0.000 0.878 35 G HN 1.313 nan 8.290 nan 0.000 0.527 36 T N 3.493 118.127 114.554 0.134 0.000 2.749 36 T HA 0.550 4.902 4.350 0.003 0.000 0.295 36 T C -2.019 172.796 174.700 0.191 0.000 0.936 36 T CA -0.296 61.892 62.100 0.147 0.000 1.060 36 T CB 1.248 70.161 68.868 0.075 0.000 0.904 36 T HN 0.522 nan 8.240 nan 0.000 0.500 37 P HA 0.046 nan 4.420 nan 0.000 0.262 37 P C 0.904 178.279 177.300 0.124 0.000 1.182 37 P CA -0.028 63.199 63.100 0.211 0.000 0.761 37 P CB 0.543 32.292 31.700 0.082 0.000 0.795 38 V N 2.056 122.039 119.914 0.115 0.000 2.453 38 V HA -0.104 4.018 4.120 0.003 0.000 0.247 38 V C 0.932 177.058 176.094 0.054 0.000 1.048 38 V CA 2.408 64.737 62.300 0.049 0.000 1.049 38 V CB -0.581 31.232 31.823 -0.018 0.000 0.672 38 V HN 0.808 nan 8.190 nan 0.000 0.457 39 D N -4.108 116.349 120.400 0.095 0.000 2.970 39 D HA 0.114 4.755 4.640 0.003 0.000 0.344 39 D C 0.343 176.703 176.300 0.099 0.000 1.365 39 D CA -0.358 53.696 54.000 0.091 0.000 0.910 39 D CB -0.152 40.708 40.800 0.099 0.000 1.445 39 D HN -0.211 nan 8.370 nan 0.000 0.532 40 D N -0.631 119.819 120.400 0.085 0.000 2.117 40 D HA -0.078 4.563 4.640 0.003 0.000 0.197 40 D C 1.861 178.216 176.300 0.092 0.000 0.987 40 D CA 0.932 54.977 54.000 0.075 0.000 0.829 40 D CB -0.137 40.702 40.800 0.065 0.000 0.961 40 D HN 0.258 nan 8.370 nan 0.000 0.460 41 L N 1.049 122.324 121.223 0.087 0.000 2.046 41 L HA -0.147 4.194 4.340 0.003 0.000 0.208 41 L C 1.617 178.552 176.870 0.109 0.000 1.077 41 L CA 1.831 56.693 54.840 0.037 0.000 0.747 41 L CB -0.660 41.270 42.059 -0.214 0.000 0.896 41 L HN -0.152 nan 8.230 nan 0.000 0.432 42 D N -0.604 119.918 120.400 0.204 0.000 2.144 42 D HA -0.173 4.469 4.640 0.003 0.000 0.199 42 D C 2.299 178.693 176.300 0.155 0.000 0.984 42 D CA 1.041 55.193 54.000 0.254 0.000 0.834 42 D CB 0.058 41.021 40.800 0.272 0.000 0.955 42 D HN 0.329 nan 8.370 nan 0.000 0.465 43 R N -0.517 120.039 120.500 0.093 0.000 2.096 43 R HA -0.076 4.265 4.340 0.003 0.000 0.235 43 R C 2.587 178.906 176.300 0.033 0.000 1.127 43 R CA 1.076 57.184 56.100 0.013 0.000 0.968 43 R CB -0.550 29.760 30.300 0.017 0.000 0.861 43 R HN 0.286 nan 8.270 nan 0.000 0.440 44 c N -0.138 118.535 118.600 0.121 0.000 2.413 44 c HA -0.171 4.401 4.570 0.003 0.000 0.276 44 c C 2.910 177.126 174.090 0.210 0.000 1.236 44 c CA 0.423 56.861 56.329 0.182 0.000 1.735 44 c CB -0.811 41.928 42.510 0.382 0.000 2.031 44 c HN 0.625 nan 8.230 nan 0.000 0.474 45 c N -0.283 118.486 118.600 0.282 0.000 2.435 45 c HA -0.125 4.446 4.570 0.003 0.000 0.279 45 c C 2.752 176.929 174.090 0.145 0.000 1.321 45 c CA 1.016 57.522 56.329 0.295 0.000 1.752 45 c CB -1.575 41.145 42.510 0.351 0.000 1.959 45 c HN 0.696 nan 8.230 nan 0.000 0.500 46 Q N 0.813 120.565 119.800 -0.081 0.000 2.084 46 Q HA -0.160 4.182 4.340 0.003 0.000 0.202 46 Q C 2.181 178.061 176.000 -0.200 0.000 0.978 46 Q CA 1.808 57.338 55.803 -0.455 0.000 0.844 46 Q CB -0.014 28.171 28.738 -0.922 0.000 0.898 46 Q HN 0.524 nan 8.270 nan 0.000 0.426 47 V N 0.832 120.681 119.914 -0.110 0.000 2.343 47 V HA -0.285 3.836 4.120 0.003 0.000 0.247 47 V C 2.457 178.516 176.094 -0.059 0.000 1.051 47 V CA 2.181 64.438 62.300 -0.072 0.000 1.036 47 V CB -0.961 30.835 31.823 -0.045 0.000 0.654 47 V HN 0.569 nan 8.190 nan 0.000 0.451 48 H N 0.001 118.986 119.070 -0.142 0.000 2.353 48 H HA -0.194 4.364 4.556 0.003 0.000 0.300 48 H C 2.178 177.330 175.328 -0.294 0.000 1.090 48 H CA 2.136 58.028 56.048 -0.259 0.000 1.327 48 H CB 0.049 29.638 29.762 -0.288 0.000 1.383 48 H HN 0.409 nan 8.280 nan 0.000 0.508 49 D N 0.235 120.558 120.400 -0.129 0.000 2.092 49 D HA -0.139 4.502 4.640 0.003 0.000 0.193 49 D C 2.005 178.266 176.300 -0.065 0.000 0.994 49 D CA 0.932 54.879 54.000 -0.087 0.000 0.828 49 D CB -0.397 40.474 40.800 0.118 0.000 0.963 49 D HN 0.368 nan 8.370 nan 0.000 0.450 50 N N -0.111 118.556 118.700 -0.054 0.000 2.149 50 N HA -0.141 4.601 4.740 0.003 0.000 0.188 50 N C 1.911 177.397 175.510 -0.040 0.000 1.019 50 N CA 0.543 53.573 53.050 -0.033 0.000 0.857 50 N CB -0.877 37.583 38.487 -0.046 0.000 0.997 50 N HN 0.246 nan 8.380 nan 0.000 0.426 51 c N 0.207 118.753 118.600 -0.090 0.000 2.429 51 c HA -0.114 4.457 4.570 0.003 0.000 0.277 51 c C 2.395 176.491 174.090 0.009 0.000 1.262 51 c CA 0.387 56.671 56.329 -0.074 0.000 1.733 51 c CB -1.363 41.066 42.510 -0.136 0.000 2.010 51 c HN 0.368 nan 8.230 nan 0.000 0.483 52 Y N 1.699 121.842 120.300 -0.261 0.000 2.224 52 Y HA -0.073 4.478 4.550 0.002 0.000 0.289 52 Y C 2.481 178.315 175.900 -0.110 0.000 1.146 52 Y CA 1.523 59.492 58.100 -0.217 0.000 1.182 52 Y CB -1.006 37.303 38.460 -0.253 0.000 0.983 52 Y HN 0.423 nan 8.280 nan 0.000 0.524 53 N N -0.173 118.578 118.700 0.085 0.000 2.166 53 N HA -0.150 4.592 4.740 0.003 0.000 0.186 53 N C 1.757 177.277 175.510 0.018 0.000 1.019 53 N CA 1.031 54.109 53.050 0.047 0.000 0.856 53 N CB -0.219 38.294 38.487 0.043 0.000 0.993 53 N HN 0.400 nan 8.380 nan 0.000 0.426 54 Q N 0.413 120.217 119.800 0.007 0.000 2.083 54 Q HA 0.109 4.451 4.340 0.003 0.000 0.198 54 Q C 2.045 178.034 176.000 -0.017 0.000 0.969 54 Q CA 0.998 56.797 55.803 -0.007 0.000 0.838 54 Q CB -0.426 28.303 28.738 -0.014 0.000 0.900 54 Q HN 0.351 nan 8.270 nan 0.000 0.436 55 A N 1.978 124.781 122.820 -0.029 0.000 1.972 55 A HA -0.223 4.098 4.320 0.003 0.000 0.219 55 A C 2.011 179.564 177.584 -0.052 0.000 1.169 55 A CA 1.678 53.682 52.037 -0.054 0.000 0.635 55 A CB -0.588 18.352 19.000 -0.100 0.000 0.810 55 A HN 0.544 nan 8.150 nan 0.000 0.446 56 Q N -0.415 119.359 119.800 -0.044 0.000 2.500 56 Q HA -0.074 4.268 4.340 0.003 0.000 0.213 56 Q C 0.983 176.976 176.000 -0.012 0.000 0.974 56 Q CA 1.238 57.024 55.803 -0.028 0.000 0.918 56 Q CB -0.330 28.401 28.738 -0.011 0.000 0.980 56 Q HN 0.755 nan 8.270 nan 0.000 0.505 57 E N 0.870 121.063 120.200 -0.012 0.000 2.435 57 E HA 0.091 4.443 4.350 0.003 0.000 0.195 57 E C 0.113 176.708 176.600 -0.009 0.000 1.029 57 E CA -0.052 56.343 56.400 -0.007 0.000 0.865 57 E CB 0.212 29.909 29.700 -0.005 0.000 0.833 57 E HN 0.438 nan 8.360 nan 0.000 0.510 58 I N 2.090 122.651 120.570 -0.015 0.000 2.496 58 I HA -0.018 4.153 4.170 0.003 0.000 0.285 58 I C 0.474 176.585 176.117 -0.011 0.000 1.080 58 I CA -0.133 61.159 61.300 -0.014 0.000 1.404 58 I CB 0.985 38.974 38.000 -0.018 0.000 1.403 58 I HN -0.162 nan 8.210 nan 0.000 0.539 59 T N 5.637 120.186 114.554 -0.008 0.000 2.822 59 T HA 0.093 4.444 4.350 0.003 0.000 0.288 59 T C 1.101 175.797 174.700 -0.007 0.000 0.991 59 T CA 1.164 63.260 62.100 -0.007 0.000 1.176 59 T CB 0.243 69.107 68.868 -0.006 0.000 0.951 59 T HN 1.087 nan 8.240 nan 0.000 0.526 60 G N 2.410 111.206 108.800 -0.006 0.000 2.153 60 G HA2 -0.271 3.690 3.960 0.003 0.000 0.252 60 G HA3 -0.271 3.690 3.960 0.003 0.000 0.252 60 G C 0.490 175.389 174.900 -0.002 0.000 0.994 60 G CA -0.007 45.089 45.100 -0.006 0.000 0.698 60 G HN 0.904 nan 8.290 nan 0.000 0.521 61 c N 1.332 119.929 118.600 -0.005 0.000 2.265 61 c HA 0.745 5.317 4.570 0.003 0.000 0.332 61 c C 0.858 174.942 174.090 -0.011 0.000 1.248 61 c CA -0.828 55.494 56.329 -0.012 0.000 1.727 61 c CB -0.494 41.999 42.510 -0.028 0.000 2.348 61 c HN 0.419 nan 8.230 nan 0.000 0.519 62 R N 6.002 126.510 120.500 0.012 0.000 2.363 62 R HA 0.247 4.589 4.340 0.003 0.000 0.297 62 R C -2.094 174.199 176.300 -0.012 0.000 1.208 62 R CA -1.319 54.817 56.100 0.060 0.000 1.121 62 R CB 1.162 31.575 30.300 0.187 0.000 1.124 62 R HN 0.477 nan 8.270 nan 0.000 0.561 63 P HA -0.211 nan 4.420 nan 0.000 0.216 63 P C 0.681 177.699 177.300 -0.471 0.000 1.154 63 P CA 1.236 63.996 63.100 -0.566 0.000 0.865 63 P CB 0.395 31.314 31.700 -1.301 0.000 0.789 64 K N -2.179 118.002 120.400 -0.364 0.000 2.211 64 K HA -0.088 4.234 4.320 0.003 0.000 0.203 64 K C 1.683 177.927 176.600 -0.593 0.000 1.050 64 K CA 1.069 57.059 56.287 -0.495 0.000 0.945 64 K CB -0.429 31.555 32.500 -0.860 0.000 0.732 64 K HN 0.314 nan 8.250 nan 0.000 0.451 65 W N 0.228 121.490 121.300 -0.062 0.000 2.940 65 W HA 0.228 4.890 4.660 0.003 0.000 0.297 65 W C 0.150 176.628 176.519 -0.068 0.000 1.149 65 W CA -0.660 56.655 57.345 -0.050 0.000 1.564 65 W CB 0.098 29.536 29.460 -0.037 0.000 1.010 65 W HN -0.151 nan 8.180 nan 0.000 0.578 66 K N 2.007 122.465 120.400 0.096 0.000 2.412 66 K HA 0.082 4.403 4.320 0.003 0.000 0.284 66 K C -0.071 176.506 176.600 -0.039 0.000 1.046 66 K CA 0.780 57.095 56.287 0.047 0.000 0.999 66 K CB 0.553 33.077 32.500 0.040 0.000 0.941 66 K HN -0.308 nan 8.250 nan 0.000 0.474 67 T N 6.105 120.637 114.554 -0.037 0.000 2.749 67 T HA 0.268 4.620 4.350 0.003 0.000 0.295 67 T C -0.641 174.028 174.700 -0.052 0.000 0.936 67 T CA -0.203 61.819 62.100 -0.130 0.000 1.060 67 T CB -0.143 68.701 68.868 -0.041 0.000 0.904 67 T HN 0.482 nan 8.240 nan 0.000 0.500 68 Y N 0.254 120.599 120.300 0.074 0.000 2.654 68 Y HA 0.794 5.345 4.550 0.001 0.000 0.327 68 Y C 0.145 176.139 175.900 0.156 0.000 1.122 68 Y CA -1.724 56.424 58.100 0.079 0.000 1.227 68 Y CB 0.213 38.695 38.460 0.037 0.000 1.370 68 Y HN 0.295 nan 8.280 nan 0.000 0.528 69 T N 2.573 117.386 114.554 0.432 0.000 2.758 69 T HA 0.511 4.863 4.350 0.003 0.000 0.285 69 T C -1.495 173.446 174.700 0.401 0.000 0.981 69 T CA -0.416 61.879 62.100 0.325 0.000 0.965 69 T CB -0.176 68.788 68.868 0.161 0.000 0.927 69 T HN 0.670 nan 8.240 nan 0.000 0.448 70 Y N 0.645 121.052 120.300 0.178 0.000 2.655 70 Y HA 0.814 5.366 4.550 0.004 0.000 0.336 70 Y C -1.061 174.884 175.900 0.075 0.000 1.154 70 Y CA -1.628 56.542 58.100 0.117 0.000 1.055 70 Y CB 1.470 40.029 38.460 0.165 0.000 1.295 70 Y HN 0.550 nan 8.280 nan 0.000 0.465 71 E N 0.683 120.829 120.200 -0.091 0.000 2.331 71 E HA 0.562 4.914 4.350 0.003 0.000 0.275 71 E C -2.062 174.511 176.600 -0.045 0.000 0.895 71 E CA -0.965 55.319 56.400 -0.194 0.000 0.753 71 E CB 2.284 31.930 29.700 -0.089 0.000 1.216 71 E HN 1.000 nan 8.360 nan 0.000 0.434 72 c N 4.290 122.843 118.600 -0.079 0.000 2.534 72 c HA 0.780 5.352 4.570 0.003 0.000 0.309 72 c C -1.234 172.847 174.090 -0.015 0.000 1.072 72 c CA -0.035 56.300 56.329 0.010 0.000 1.441 72 c CB -1.046 41.499 42.510 0.058 0.000 1.906 72 c HN 0.590 nan 8.230 nan 0.000 0.429 73 S N 4.160 119.855 115.700 -0.008 0.000 2.536 73 S HA 0.594 5.066 4.470 0.003 0.000 0.271 73 S C -0.623 173.976 174.600 -0.003 0.000 1.134 73 S CA -0.432 57.762 58.200 -0.010 0.000 0.897 73 S CB 1.368 64.556 63.200 -0.019 0.000 1.094 73 S HN 0.897 nan 8.310 nan 0.000 0.473 74 Q N 0.868 120.667 119.800 -0.001 0.000 2.435 74 Q HA -0.202 4.139 4.340 0.003 0.000 0.312 74 Q C 1.061 177.062 176.000 0.003 0.000 1.333 74 Q CA 0.938 56.741 55.803 0.001 0.000 0.883 74 Q CB -2.067 26.671 28.738 -0.001 0.000 1.170 74 Q HN 2.163 nan 8.270 nan 0.000 0.443 75 G N -1.247 107.556 108.800 0.006 0.000 2.155 75 G HA2 -0.324 3.638 3.960 0.003 0.000 0.257 75 G HA3 -0.324 3.638 3.960 0.003 0.000 0.257 75 G C 0.068 174.972 174.900 0.007 0.000 0.983 75 G CA 0.579 45.683 45.100 0.007 0.000 0.676 75 G HN 0.371 nan 8.290 nan 0.000 0.528 76 T N 0.601 115.159 114.554 0.008 0.000 2.812 76 T HA 0.601 4.952 4.350 0.003 0.000 0.282 76 T C -0.154 174.558 174.700 0.020 0.000 0.990 76 T CA -0.490 61.615 62.100 0.009 0.000 0.960 76 T CB 1.977 70.848 68.868 0.005 0.000 0.948 76 T HN 0.294 nan 8.240 nan 0.000 0.438 77 L N 3.518 124.755 121.223 0.024 0.000 2.272 77 L HA 0.568 4.910 4.340 0.003 0.000 0.289 77 L C -0.376 176.520 176.870 0.043 0.000 1.032 77 L CA -0.234 54.637 54.840 0.051 0.000 0.810 77 L CB 1.144 43.226 42.059 0.038 0.000 1.205 77 L HN 0.651 nan 8.230 nan 0.000 0.422 78 T N 2.469 117.064 114.554 0.069 0.000 2.886 78 T HA 0.297 4.649 4.350 0.003 0.000 0.292 78 T C -0.751 173.995 174.700 0.078 0.000 1.012 78 T CA -0.340 61.788 62.100 0.047 0.000 0.982 78 T CB 1.356 70.240 68.868 0.027 0.000 1.018 78 T HN 0.490 nan 8.240 nan 0.000 0.451 79 c N 4.130 122.748 118.600 0.030 0.000 2.325 79 c HA 0.411 4.983 4.570 0.003 0.000 0.347 79 c C 0.953 175.061 174.090 0.029 0.000 1.263 79 c CA -0.948 55.394 56.329 0.022 0.000 1.806 79 c CB -0.553 41.915 42.510 -0.070 0.000 2.405 79 c HN 0.784 nan 8.230 nan 0.000 0.537 80 K N 1.771 122.207 120.400 0.061 0.000 2.138 80 K HA 0.265 4.586 4.320 0.003 0.000 0.251 80 K C 1.308 177.927 176.600 0.030 0.000 1.015 80 K CA -0.005 56.308 56.287 0.043 0.000 0.917 80 K CB 0.580 33.111 32.500 0.051 0.000 1.021 80 K HN 0.888 nan 8.250 nan 0.000 0.485 81 G N 0.951 109.763 108.800 0.021 0.000 2.848 81 G HA2 -0.157 3.805 3.960 0.003 0.000 0.208 81 G HA3 -0.157 3.805 3.960 0.003 0.000 0.208 81 G C 1.042 175.953 174.900 0.019 0.000 1.152 81 G CA 0.039 45.148 45.100 0.014 0.000 0.789 81 G HN 0.623 nan 8.290 nan 0.000 0.531 82 R N -0.158 120.359 120.500 0.029 0.000 2.310 82 R HA 0.178 4.520 4.340 0.003 0.000 0.202 82 R C -0.014 176.310 176.300 0.039 0.000 0.933 82 R CA -0.329 55.789 56.100 0.031 0.000 1.054 82 R CB -0.144 30.176 30.300 0.033 0.000 0.985 82 R HN 0.032 nan 8.270 nan 0.000 0.489 83 N N 2.902 121.628 118.700 0.044 0.000 2.520 83 N HA -0.015 4.727 4.740 0.003 0.000 0.273 83 N C -0.424 175.104 175.510 0.030 0.000 1.155 83 N CA -0.109 52.971 53.050 0.051 0.000 0.967 83 N CB 0.730 39.249 38.487 0.052 0.000 1.092 83 N HN 0.331 nan 8.380 nan 0.000 0.457 84 N N 0.502 119.221 118.700 0.032 0.000 2.327 84 N HA 0.141 4.882 4.740 0.003 0.000 0.257 84 N C 0.944 176.460 175.510 0.011 0.000 1.281 84 N CA -0.259 52.802 53.050 0.019 0.000 0.942 84 N CB -0.005 38.493 38.487 0.018 0.000 1.199 84 N HN 0.407 nan 8.380 nan 0.000 0.532 85 A N -0.370 122.451 122.820 0.003 0.000 1.892 85 A HA -0.207 4.115 4.320 0.003 0.000 0.218 85 A C 2.580 180.158 177.584 -0.010 0.000 1.188 85 A CA 1.994 54.027 52.037 -0.006 0.000 0.631 85 A CB -1.441 17.554 19.000 -0.008 0.000 0.822 85 A HN 0.838 nan 8.150 nan 0.000 0.447 86 c N -0.817 117.780 118.600 -0.004 0.000 2.436 86 c HA 0.075 4.647 4.570 0.003 0.000 0.277 86 c C 3.181 177.273 174.090 0.003 0.000 1.241 86 c CA 1.424 57.748 56.329 -0.008 0.000 1.721 86 c CB -1.378 41.131 42.510 -0.002 0.000 2.043 86 c HN 0.698 nan 8.230 nan 0.000 0.472 87 A N 0.441 123.282 122.820 0.035 0.000 1.902 87 A HA 0.079 4.401 4.320 0.003 0.000 0.217 87 A C 2.493 180.088 177.584 0.018 0.000 1.181 87 A CA 2.409 54.499 52.037 0.087 0.000 0.623 87 A CB -1.234 17.840 19.000 0.124 0.000 0.818 87 A HN 0.924 nan 8.150 nan 0.000 0.443 88 A N -1.233 121.580 122.820 -0.011 0.000 1.902 88 A HA -0.088 4.234 4.320 0.003 0.000 0.217 88 A C 2.319 179.848 177.584 -0.091 0.000 1.181 88 A CA 2.323 54.328 52.037 -0.053 0.000 0.623 88 A CB -1.217 17.765 19.000 -0.031 0.000 0.818 88 A HN 0.426 nan 8.150 nan 0.000 0.443 89 T N -0.487 114.025 114.554 -0.070 0.000 2.737 89 T HA -0.096 4.256 4.350 0.003 0.000 0.265 89 T C 1.910 176.546 174.700 -0.106 0.000 1.038 89 T CA 1.611 63.665 62.100 -0.077 0.000 1.144 89 T CB -0.357 68.476 68.868 -0.058 0.000 0.866 89 T HN 0.153 nan 8.240 nan 0.000 0.434 90 V N 0.725 120.573 119.914 -0.109 0.000 2.358 90 V HA -0.180 3.941 4.120 0.003 0.000 0.246 90 V C 2.799 178.741 176.094 -0.252 0.000 1.047 90 V CA 1.447 63.674 62.300 -0.121 0.000 1.035 90 V CB -0.762 31.026 31.823 -0.058 0.000 0.658 90 V HN 0.670 nan 8.190 nan 0.000 0.452 91 c N 0.374 118.667 118.600 -0.512 0.000 2.413 91 c HA -0.216 4.356 4.570 0.003 0.000 0.276 91 c C 2.516 176.317 174.090 -0.481 0.000 1.248 91 c CA 1.824 57.556 56.329 -0.996 0.000 1.742 91 c CB -1.078 40.891 42.510 -0.903 0.000 2.017 91 c HN 0.690 nan 8.230 nan 0.000 0.481 92 D N -0.825 119.409 120.400 -0.277 0.000 2.144 92 D HA -0.088 4.553 4.640 0.003 0.000 0.200 92 D C 2.222 178.435 176.300 -0.145 0.000 0.978 92 D CA 1.445 55.339 54.000 -0.176 0.000 0.833 92 D CB -0.149 40.579 40.800 -0.121 0.000 0.961 92 D HN 0.577 nan 8.370 nan 0.000 0.470 93 c N 0.557 119.081 118.600 -0.126 0.000 2.413 93 c HA -0.131 4.440 4.570 0.003 0.000 0.277 93 c C 2.210 176.257 174.090 -0.072 0.000 1.228 93 c CA 0.665 56.939 56.329 -0.093 0.000 1.731 93 c CB -0.805 41.666 42.510 -0.066 0.000 2.042 93 c HN 0.415 nan 8.230 nan 0.000 0.468 94 D N -0.024 120.294 120.400 -0.137 0.000 2.097 94 D HA -0.124 4.517 4.640 0.003 0.000 0.195 94 D C 2.293 178.509 176.300 -0.141 0.000 0.989 94 D CA 1.032 54.877 54.000 -0.258 0.000 0.827 94 D CB -0.529 40.153 40.800 -0.197 0.000 0.966 94 D HN 0.490 nan 8.370 nan 0.000 0.456 95 R N 0.436 120.839 120.500 -0.162 0.000 2.073 95 R HA -0.072 4.270 4.340 0.003 0.000 0.234 95 R C 2.389 178.613 176.300 -0.127 0.000 1.134 95 R CA 0.904 56.928 56.100 -0.127 0.000 0.952 95 R CB -0.367 29.857 30.300 -0.127 0.000 0.850 95 R HN 0.173 nan 8.270 nan 0.000 0.433 96 L N 0.283 121.431 121.223 -0.125 0.000 2.083 96 L HA -0.130 4.212 4.340 0.003 0.000 0.209 96 L C 2.722 179.485 176.870 -0.177 0.000 1.083 96 L CA 1.262 56.032 54.840 -0.118 0.000 0.752 96 L CB -0.547 41.457 42.059 -0.090 0.000 0.899 96 L HN 0.370 nan 8.230 nan 0.000 0.433 97 A N 0.011 122.684 122.820 -0.244 0.000 1.898 97 A HA -0.112 4.209 4.320 0.003 0.000 0.216 97 A C 2.555 179.638 177.584 -0.835 0.000 1.181 97 A CA 1.526 53.261 52.037 -0.504 0.000 0.620 97 A CB -0.631 18.012 19.000 -0.596 0.000 0.819 97 A HN 0.379 nan 8.150 nan 0.000 0.442 98 A N 0.057 122.567 122.820 -0.516 0.000 1.908 98 A HA -0.116 4.205 4.320 0.003 0.000 0.218 98 A C 2.109 179.527 177.584 -0.277 0.000 1.181 98 A CA 1.620 53.386 52.037 -0.452 0.000 0.627 98 A CB -0.633 18.240 19.000 -0.212 0.000 0.818 98 A HN 0.503 nan 8.150 nan 0.000 0.445 99 I N -1.130 119.328 120.570 -0.187 0.000 2.315 99 I HA -0.272 3.900 4.170 0.003 0.000 0.248 99 I C 2.657 178.736 176.117 -0.063 0.000 1.117 99 I CA 1.059 62.302 61.300 -0.095 0.000 1.404 99 I CB -0.414 37.544 38.000 -0.071 0.000 1.071 99 I HN 0.541 nan 8.210 nan 0.000 0.419 100 c N 0.859 119.399 118.600 -0.101 0.000 2.429 100 c HA -0.203 4.369 4.570 0.003 0.000 0.277 100 c C 2.839 177.019 174.090 0.150 0.000 1.262 100 c CA 0.636 56.965 56.329 0.001 0.000 1.733 100 c CB -1.022 41.478 42.510 -0.017 0.000 2.010 100 c HN 0.425 nan 8.230 nan 0.000 0.483 101 F N 1.771 121.655 119.950 -0.110 0.000 2.126 101 F HA -0.039 4.489 4.527 0.001 0.000 0.299 101 F C 2.634 178.400 175.800 -0.057 0.000 1.096 101 F CA 1.211 59.117 58.000 -0.157 0.000 1.255 101 F CB -1.686 37.012 39.000 -0.502 0.000 0.997 101 F HN 0.319 nan 8.300 nan 0.000 0.479 102 A N -0.272 122.625 122.820 0.129 0.000 2.015 102 A HA 0.040 4.362 4.320 0.003 0.000 0.219 102 A C 2.441 180.077 177.584 0.087 0.000 1.163 102 A CA 1.612 53.703 52.037 0.090 0.000 0.646 102 A CB -1.219 17.805 19.000 0.040 0.000 0.806 102 A HN 0.379 nan 8.150 nan 0.000 0.448 103 G N -1.644 107.207 108.800 0.084 0.000 3.126 103 G HA2 0.458 4.419 3.960 0.003 0.000 0.224 103 G HA3 0.458 4.419 3.960 0.003 0.000 0.224 103 G C 0.423 175.372 174.900 0.080 0.000 1.142 103 G CA 0.654 45.795 45.100 0.069 0.000 0.759 103 G HN 0.723 nan 8.290 nan 0.000 0.550 104 A N 0.959 123.844 122.820 0.109 0.000 2.301 104 A HA 0.747 5.068 4.320 0.003 0.000 0.312 104 A C -2.454 175.193 177.584 0.105 0.000 1.182 104 A CA -1.264 50.834 52.037 0.101 0.000 0.826 104 A CB 0.828 19.893 19.000 0.109 0.000 1.134 104 A HN 0.098 nan 8.150 nan 0.000 0.501 105 P HA 0.180 nan 4.420 nan 0.000 0.271 105 P C -1.253 176.111 177.300 0.108 0.000 1.216 105 P CA 0.328 63.487 63.100 0.098 0.000 0.776 105 P CB 0.165 31.911 31.700 0.077 0.000 0.881 106 Y N 2.855 123.154 120.300 -0.001 0.000 2.369 106 Y HA 0.367 4.920 4.550 0.004 0.000 0.337 106 Y C -0.116 175.824 175.900 0.067 0.000 0.961 106 Y CA -0.947 57.132 58.100 -0.036 0.000 1.186 106 Y CB 0.579 38.952 38.460 -0.146 0.000 1.139 106 Y HN 0.245 nan 8.280 nan 0.000 0.494 107 N N 4.740 123.468 118.700 0.047 0.000 2.439 107 N HA 0.110 4.852 4.740 0.003 0.000 0.249 107 N C 0.381 175.928 175.510 0.062 0.000 1.003 107 N CA -0.186 52.917 53.050 0.088 0.000 0.942 107 N CB 0.709 39.226 38.487 0.050 0.000 1.115 107 N HN 0.692 nan 8.380 nan 0.000 0.505 108 D N 2.203 122.704 120.400 0.169 0.000 2.228 108 D HA -0.163 4.478 4.640 0.003 0.000 0.203 108 D C 0.499 176.842 176.300 0.072 0.000 0.988 108 D CA 0.971 55.080 54.000 0.181 0.000 0.864 108 D CB 0.235 41.114 40.800 0.133 0.000 0.928 108 D HN 0.577 nan 8.370 nan 0.000 0.469 109 N N 0.923 119.626 118.700 0.006 0.000 2.512 109 N HA -0.064 4.677 4.740 0.003 0.000 0.183 109 N C 0.948 176.385 175.510 -0.123 0.000 1.073 109 N CA 0.363 53.392 53.050 -0.036 0.000 0.911 109 N CB -0.044 38.423 38.487 -0.033 0.000 0.964 109 N HN 0.195 nan 8.380 nan 0.000 0.447 110 N N -0.234 118.312 118.700 -0.256 0.000 2.280 110 N HA -0.048 4.694 4.740 0.003 0.000 0.192 110 N C -0.249 174.861 175.510 -0.667 0.000 1.109 110 N CA -0.122 52.608 53.050 -0.534 0.000 0.855 110 N CB 0.119 38.117 38.487 -0.815 0.000 0.974 110 N HN 0.272 nan 8.380 nan 0.000 0.482 111 Y N 2.392 122.428 120.300 -0.441 0.000 2.346 111 Y HA 0.086 4.638 4.550 0.004 0.000 0.330 111 Y C 1.049 176.866 175.900 -0.138 0.000 1.178 111 Y CA -0.406 57.567 58.100 -0.211 0.000 1.331 111 Y CB 0.222 38.699 38.460 0.029 0.000 1.253 111 Y HN 0.224 nan 8.280 nan 0.000 0.529 112 N N 4.824 123.060 118.700 -0.774 0.000 2.705 112 N HA -0.247 4.494 4.740 0.003 0.000 0.255 112 N C -0.668 174.674 175.510 -0.280 0.000 1.008 112 N CA 0.423 53.130 53.050 -0.572 0.000 0.742 112 N CB -0.817 37.293 38.487 -0.628 0.000 0.906 112 N HN 0.734 nan 8.380 nan 0.000 0.541 113 I N -2.567 117.857 120.570 -0.243 0.000 3.021 113 I HA 0.299 4.470 4.170 0.003 0.000 0.303 113 I C 0.554 176.591 176.117 -0.133 0.000 1.044 113 I CA -0.564 60.634 61.300 -0.169 0.000 1.266 113 I CB 0.655 38.551 38.000 -0.173 0.000 1.447 113 I HN -0.076 nan 8.210 nan 0.000 0.593 114 D N 3.325 123.664 120.400 -0.101 0.000 2.435 114 D HA 0.192 4.834 4.640 0.003 0.000 0.230 114 D C 1.037 177.290 176.300 -0.078 0.000 1.215 114 D CA 0.035 53.987 54.000 -0.080 0.000 0.947 114 D CB 0.490 41.254 40.800 -0.061 0.000 1.048 114 D HN 0.617 nan 8.370 nan 0.000 0.512 115 L N 3.132 124.305 121.223 -0.083 0.000 2.042 115 L HA -0.185 4.156 4.340 0.003 0.000 0.210 115 L C 2.447 179.276 176.870 -0.069 0.000 1.076 115 L CA 1.072 55.860 54.840 -0.085 0.000 0.749 115 L CB -0.337 41.670 42.059 -0.087 0.000 0.893 115 L HN 0.353 nan 8.230 nan 0.000 0.432 116 K N 0.259 120.627 120.400 -0.054 0.000 2.147 116 K HA -0.158 4.164 4.320 0.003 0.000 0.205 116 K C 2.018 178.595 176.600 -0.038 0.000 1.049 116 K CA 1.344 57.606 56.287 -0.042 0.000 0.936 116 K CB 0.015 32.495 32.500 -0.032 0.000 0.722 116 K HN 0.308 nan 8.250 nan 0.000 0.446 117 A N 0.406 123.202 122.820 -0.041 0.000 1.997 117 A HA 0.086 4.408 4.320 0.003 0.000 0.212 117 A C 1.717 179.279 177.584 -0.037 0.000 1.178 117 A CA 0.402 52.418 52.037 -0.035 0.000 0.698 117 A CB 0.100 19.080 19.000 -0.034 0.000 0.842 117 A HN 0.178 nan 8.150 nan 0.000 0.458 118 R N -1.688 118.784 120.500 -0.047 0.000 2.437 118 R HA 0.161 4.502 4.340 0.003 0.000 0.257 118 R C -0.304 175.968 176.300 -0.048 0.000 0.927 118 R CA 0.236 56.308 56.100 -0.046 0.000 1.078 118 R CB 0.326 30.592 30.300 -0.056 0.000 1.161 118 R HN 0.436 nan 8.270 nan 0.000 0.529 119 c N 1.555 120.120 118.600 -0.059 0.000 2.513 119 c HA 0.340 4.912 4.570 0.003 0.000 0.281 119 c C 0.315 174.371 174.090 -0.057 0.000 1.501 119 c CA -0.663 55.623 56.329 -0.072 0.000 1.749 119 c CB -0.792 41.643 42.510 -0.126 0.000 2.955 119 c HN 0.348 nan 8.230 nan 0.000 0.532 120 Q N 0.000 119.781 119.800 -0.032 0.000 2.315 120 Q HA 0.000 4.342 4.340 0.003 0.000 0.214 120 Q CA 0.000 55.791 55.803 -0.020 0.000 1.022 120 Q CB 0.000 28.728 28.738 -0.016 0.000 1.108 120 Q HN 0.000 nan 8.270 nan 0.000 0.481