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 1xxw_1_A DATA FIRST_RESID 1 DATA SEQUENCE NTYQFKNMIQ cTVPKXRSWW DFADYGcYcG RGGSGTPIDD LDRccQVHDN DATA SEQUENCE cYNSAREQGG cRPKQKTYSY EcKAGTLScS GSNNScAATV 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 0.000 175.443 175.510 -0.112 0.000 1.280 1 N CA 0.000 52.937 53.050 -0.188 0.000 0.885 1 N CB 0.000 38.374 38.487 -0.188 0.000 1.341 2 T N -0.760 113.688 114.554 -0.176 0.000 2.684 2 T HA -0.113 4.190 4.350 -0.077 0.000 0.267 2 T C 0.955 175.465 174.700 -0.317 0.000 1.036 2 T CA 1.795 63.768 62.100 -0.212 0.000 1.148 2 T CB -0.613 67.999 68.868 -0.427 0.000 0.863 2 T HN 0.456 nan 8.240 nan 0.000 0.436 3 Y N 1.933 122.132 120.300 -0.169 0.000 2.274 3 Y HA -0.078 4.424 4.550 -0.080 0.000 0.290 3 Y C 2.646 178.447 175.900 -0.165 0.000 1.145 3 Y CA 0.418 58.394 58.100 -0.207 0.000 1.203 3 Y CB -0.703 37.668 38.460 -0.149 0.000 0.984 3 Y HN 0.359 nan 8.280 nan 0.000 0.533 4 Q N -1.605 118.161 119.800 -0.057 0.000 2.062 4 Q HA -0.134 4.160 4.340 -0.077 0.000 0.196 4 Q C 2.071 177.996 176.000 -0.125 0.000 0.967 4 Q CA 1.191 56.882 55.803 -0.187 0.000 0.832 4 Q CB -0.475 27.908 28.738 -0.592 0.000 0.899 4 Q HN 0.443 nan 8.270 nan 0.000 0.442 5 F N 2.998 122.834 119.950 -0.189 0.000 2.134 5 F HA -0.187 4.297 4.527 -0.071 0.000 0.299 5 F C 2.080 177.786 175.800 -0.157 0.000 1.097 5 F CA 1.743 59.665 58.000 -0.130 0.000 1.264 5 F CB -0.252 38.718 39.000 -0.050 0.000 1.001 5 F HN -0.058 nan 8.300 nan 0.000 0.479 6 K N -0.467 119.708 120.400 -0.375 0.000 2.288 6 K HA -0.134 4.140 4.320 -0.077 0.000 0.201 6 K C 1.786 178.242 176.600 -0.240 0.000 1.048 6 K CA 1.304 57.279 56.287 -0.519 0.000 0.956 6 K CB -0.624 31.359 32.500 -0.862 0.000 0.746 6 K HN 0.212 nan 8.250 nan 0.000 0.461 7 N N 0.821 119.459 118.700 -0.104 0.000 2.331 7 N HA -0.011 4.682 4.740 -0.077 0.000 0.180 7 N C 1.649 177.213 175.510 0.091 0.000 1.019 7 N CA 0.889 53.960 53.050 0.035 0.000 0.881 7 N CB 0.003 38.579 38.487 0.148 0.000 0.972 7 N HN 0.336 nan 8.380 nan 0.000 0.435 8 M N 0.288 119.928 119.600 0.066 0.000 2.099 8 M HA -0.105 4.328 4.480 -0.077 0.000 0.262 8 M C 2.041 178.351 176.300 0.017 0.000 1.067 8 M CA 1.220 56.580 55.300 0.099 0.000 1.124 8 M CB -0.292 32.359 32.600 0.086 0.000 1.353 8 M HN 0.071 nan 8.290 nan 0.000 0.410 9 I N 0.019 120.535 120.570 -0.091 0.000 2.264 9 I HA -0.326 3.798 4.170 -0.077 0.000 0.248 9 I C 2.329 178.492 176.117 0.076 0.000 1.111 9 I CA 1.438 62.705 61.300 -0.055 0.000 1.382 9 I CB -0.466 37.473 38.000 -0.102 0.000 1.060 9 I HN 0.408 nan 8.210 nan 0.000 0.418 10 Q N -0.577 119.270 119.800 0.078 0.000 2.224 10 Q HA -0.212 4.081 4.340 -0.077 0.000 0.203 10 Q C 2.473 178.527 176.000 0.090 0.000 0.970 10 Q CA 1.425 57.292 55.803 0.108 0.000 0.865 10 Q CB -0.246 28.549 28.738 0.095 0.000 0.922 10 Q HN 0.634 nan 8.270 nan 0.000 0.445 11 c N 0.416 119.065 118.600 0.081 0.000 2.453 11 c HA -0.086 4.437 4.570 -0.077 0.000 0.277 11 c C 2.672 176.801 174.090 0.066 0.000 1.262 11 c CA 1.658 58.032 56.329 0.075 0.000 1.718 11 c CB -0.752 41.812 42.510 0.091 0.000 2.031 11 c HN 0.669 nan 8.230 nan 0.000 0.480 12 T N -2.340 112.253 114.554 0.064 0.000 3.086 12 T HA 0.256 4.559 4.350 -0.077 0.000 0.250 12 T C 0.361 175.114 174.700 0.088 0.000 1.074 12 T CA 0.453 62.590 62.100 0.062 0.000 0.988 12 T CB 0.057 68.949 68.868 0.041 0.000 0.988 12 T HN 0.267 nan 8.240 nan 0.000 0.530 13 V N 1.547 121.529 119.914 0.115 0.000 2.719 13 V HA 0.297 4.370 4.120 -0.077 0.000 0.330 13 V C -2.145 174.028 176.094 0.132 0.000 1.224 13 V CA -1.352 61.041 62.300 0.155 0.000 1.314 13 V CB 0.985 32.975 31.823 0.278 0.000 1.416 13 V HN 0.074 nan 8.190 nan 0.000 0.651 14 P HA -0.161 nan 4.420 nan 0.000 0.217 14 P C 0.924 178.255 177.300 0.052 0.000 1.148 14 P CA 1.331 64.474 63.100 0.071 0.000 0.828 14 P CB 0.261 31.992 31.700 0.053 0.000 0.783 18 S N 4.172 119.855 115.700 -0.029 0.000 2.564 18 S HA 0.080 4.503 4.470 -0.077 0.000 0.278 18 S C 1.525 176.186 174.600 0.103 0.000 1.333 18 S CA -0.535 57.718 58.200 0.089 0.000 1.048 18 S CB 0.395 63.642 63.200 0.079 0.000 0.900 18 S HN 0.807 nan 8.310 nan 0.000 0.505 19 W N 2.292 123.670 121.300 0.131 0.000 2.341 19 W HA -0.149 4.473 4.660 -0.063 0.000 0.283 19 W C 0.773 177.399 176.519 0.179 0.000 1.215 19 W CA 0.420 57.871 57.345 0.177 0.000 1.211 19 W CB -1.339 28.122 29.460 0.002 0.000 1.131 19 W HN 0.835 nan 8.180 nan 0.000 0.552 20 W N 1.869 122.566 121.300 -1.004 0.000 2.364 20 W HA -0.180 4.439 4.660 -0.069 0.000 0.281 20 W C 2.074 178.364 176.519 -0.382 0.000 1.219 20 W CA 1.478 58.267 57.345 -0.928 0.000 1.220 20 W CB -0.537 28.514 29.460 -0.682 0.000 1.127 20 W HN -0.143 nan 8.180 nan 0.000 0.556 21 D N -0.753 119.538 120.400 -0.182 0.000 2.263 21 D HA -0.123 4.471 4.640 -0.077 0.000 0.208 21 D C 1.017 177.228 176.300 -0.149 0.000 0.971 21 D CA 1.163 54.956 54.000 -0.345 0.000 0.867 21 D CB -0.316 40.039 40.800 -0.742 0.000 0.929 21 D HN 0.204 nan 8.370 nan 0.000 0.492 22 F N -0.187 119.862 119.950 0.163 0.000 2.641 22 F HA 0.330 4.821 4.527 -0.059 0.000 0.302 22 F C 1.836 177.752 175.800 0.193 0.000 1.098 22 F CA -0.428 57.643 58.000 0.119 0.000 1.318 22 F CB 0.072 39.074 39.000 0.003 0.000 1.035 22 F HN -0.156 nan 8.300 nan 0.000 0.551 23 A N -1.115 121.890 122.820 0.309 0.000 2.132 23 A HA 0.057 4.330 4.320 -0.077 0.000 0.213 23 A C 0.720 178.452 177.584 0.247 0.000 1.154 23 A CA 0.924 53.110 52.037 0.249 0.000 0.753 23 A CB 0.024 19.073 19.000 0.081 0.000 0.826 23 A HN 0.154 nan 8.150 nan 0.000 0.469 24 D N -1.624 118.935 120.400 0.265 0.000 3.220 24 D HA 0.194 4.788 4.640 -0.077 0.000 0.309 24 D C -1.645 174.694 176.300 0.065 0.000 1.276 24 D CA -0.285 53.763 54.000 0.080 0.000 0.736 24 D CB -0.185 40.549 40.800 -0.111 0.000 1.304 24 D HN 0.218 nan 8.370 nan 0.000 0.582 25 Y N 0.796 121.141 120.300 0.074 0.000 2.393 25 Y HA 0.516 5.015 4.550 -0.084 0.000 0.341 25 Y C 1.007 176.908 175.900 0.001 0.000 0.988 25 Y CA 0.810 58.937 58.100 0.044 0.000 1.078 25 Y CB 1.392 39.874 38.460 0.038 0.000 1.203 25 Y HN 0.335 nan 8.280 nan 0.000 0.453 26 G N 2.710 111.253 108.800 -0.427 0.000 2.598 26 G HA2 -0.323 3.591 3.960 -0.077 0.000 0.269 26 G HA3 -0.323 3.591 3.960 -0.077 0.000 0.269 26 G C 0.541 175.378 174.900 -0.104 0.000 1.289 26 G CA 0.000 44.963 45.100 -0.229 0.000 0.926 26 G HN 0.920 nan 8.290 nan 0.000 0.567 27 c N -0.905 117.647 118.600 -0.079 0.000 2.697 27 c HA 0.453 4.977 4.570 -0.077 0.000 0.267 27 c C 1.570 175.420 174.090 -0.400 0.000 1.278 27 c CA 1.043 57.218 56.329 -0.257 0.000 1.708 27 c CB -1.297 40.991 42.510 -0.371 0.000 1.860 27 c HN 0.494 nan 8.230 nan 0.000 0.589 28 Y N -1.893 118.449 120.300 0.070 0.000 2.425 28 Y HA 0.268 4.770 4.550 -0.079 0.000 0.261 28 Y C 1.281 177.267 175.900 0.143 0.000 1.084 28 Y CA -0.478 57.679 58.100 0.096 0.000 1.248 28 Y CB -0.220 38.297 38.460 0.094 0.000 1.270 28 Y HN 0.094 nan 8.280 nan 0.000 0.524 29 c N 1.484 120.267 118.600 0.305 0.000 2.499 29 c HA 0.539 5.063 4.570 -0.077 0.000 0.386 29 c C 1.695 175.949 174.090 0.272 0.000 1.293 29 c CA 0.703 57.217 56.329 0.308 0.000 1.884 29 c CB -0.166 42.540 42.510 0.326 0.000 2.509 29 c HN 0.955 nan 8.230 nan 0.000 0.566 30 G N 4.015 112.992 108.800 0.295 0.000 4.526 30 G HA2 -0.232 3.681 3.960 -0.077 0.000 0.217 30 G HA3 -0.232 3.681 3.960 -0.077 0.000 0.217 30 G C 0.592 175.614 174.900 0.203 0.000 1.428 30 G CA 0.377 45.637 45.100 0.267 0.000 0.928 30 G HN 0.608 nan 8.290 nan 0.000 0.639 31 R N 1.126 121.716 120.500 0.151 0.000 2.954 31 R HA 0.513 4.807 4.340 -0.077 0.000 0.276 31 R C 2.191 178.553 176.300 0.104 0.000 1.218 31 R CA 0.997 57.158 56.100 0.102 0.000 1.149 31 R CB -0.713 29.615 30.300 0.045 0.000 1.112 31 R HN 0.583 nan 8.270 nan 0.000 0.577 32 G N -1.148 107.693 108.800 0.069 0.000 2.402 32 G HA2 0.202 4.115 3.960 -0.077 0.000 0.216 32 G HA3 0.202 4.115 3.960 -0.077 0.000 0.216 32 G C 0.098 175.056 174.900 0.097 0.000 1.162 32 G CA 0.717 45.863 45.100 0.076 0.000 0.777 32 G HN 0.872 nan 8.290 nan 0.000 0.539 33 G N -1.391 107.413 108.800 0.006 0.000 3.209 33 G HA2 0.433 4.346 3.960 -0.077 0.000 0.686 33 G HA3 0.433 4.346 3.960 -0.077 0.000 0.686 33 G C -0.295 174.524 174.900 -0.135 0.000 1.065 33 G CA 0.133 45.169 45.100 -0.106 0.000 0.812 33 G HN 1.873 nan 8.290 nan 0.000 0.573 34 S N 1.049 116.394 115.700 -0.592 0.000 2.643 34 S HA 1.051 5.474 4.470 -0.077 0.000 0.266 34 S C 0.885 175.292 174.600 -0.321 0.000 1.130 34 S CA 0.631 58.714 58.200 -0.195 0.000 0.817 34 S CB 1.159 64.304 63.200 -0.092 0.000 1.107 34 S HN 3.315 nan 8.310 nan 0.000 0.471 35 G N 0.441 109.226 108.800 -0.025 0.000 2.693 35 G HA2 0.070 3.983 3.960 -0.077 0.000 0.226 35 G HA3 0.070 3.983 3.960 -0.077 0.000 0.226 35 G C -0.338 174.662 174.900 0.167 0.000 1.354 35 G CA -0.250 44.854 45.100 0.007 0.000 0.873 35 G HN 1.620 nan 8.290 nan 0.000 0.562 36 T N 3.303 117.933 114.554 0.126 0.000 2.837 36 T HA 0.603 4.907 4.350 -0.077 0.000 0.285 36 T C -1.931 172.894 174.700 0.209 0.000 0.984 36 T CA -0.409 61.797 62.100 0.176 0.000 1.049 36 T CB 1.602 70.522 68.868 0.087 0.000 0.947 36 T HN 0.543 nan 8.240 nan 0.000 0.472 37 P HA 0.125 nan 4.420 nan 0.000 0.269 37 P C 0.780 178.152 177.300 0.120 0.000 1.211 37 P CA -0.114 63.126 63.100 0.234 0.000 0.781 37 P CB 0.405 32.195 31.700 0.150 0.000 0.877 38 I N -1.965 118.661 120.570 0.093 0.000 4.035 38 I HA 0.296 4.419 4.170 -0.077 0.000 0.321 38 I C -0.249 175.899 176.117 0.051 0.000 1.289 38 I CA 0.012 61.334 61.300 0.038 0.000 1.236 38 I CB 0.057 38.040 38.000 -0.028 0.000 1.076 38 I HN 0.216 nan 8.210 nan 0.000 0.418 39 D N -1.109 119.346 120.400 0.093 0.000 2.713 39 D HA 0.125 4.719 4.640 -0.077 0.000 0.306 39 D C -0.108 176.254 176.300 0.104 0.000 1.299 39 D CA -0.560 53.498 54.000 0.098 0.000 0.823 39 D CB 0.419 41.292 40.800 0.121 0.000 1.353 39 D HN -0.200 nan 8.370 nan 0.000 0.447 40 D N -0.464 119.985 120.400 0.082 0.000 2.133 40 D HA -0.132 4.462 4.640 -0.077 0.000 0.195 40 D C 1.865 178.207 176.300 0.071 0.000 0.997 40 D CA 1.063 55.103 54.000 0.068 0.000 0.840 40 D CB 0.078 40.912 40.800 0.057 0.000 0.947 40 D HN 0.252 nan 8.370 nan 0.000 0.452 41 L N 1.543 122.800 121.223 0.057 0.000 2.017 41 L HA -0.162 4.132 4.340 -0.077 0.000 0.208 41 L C 1.789 178.686 176.870 0.045 0.000 1.073 41 L CA 1.886 56.705 54.840 -0.035 0.000 0.745 41 L CB -0.787 41.113 42.059 -0.266 0.000 0.894 41 L HN -0.188 nan 8.230 nan 0.000 0.432 42 D N -0.739 119.788 120.400 0.210 0.000 2.144 42 D HA -0.205 4.389 4.640 -0.077 0.000 0.199 42 D C 2.358 178.768 176.300 0.184 0.000 0.984 42 D CA 1.054 55.218 54.000 0.273 0.000 0.834 42 D CB -0.016 40.959 40.800 0.292 0.000 0.955 42 D HN 0.260 nan 8.370 nan 0.000 0.465 43 R N -0.625 119.945 120.500 0.116 0.000 2.096 43 R HA -0.097 4.196 4.340 -0.077 0.000 0.235 43 R C 2.435 178.762 176.300 0.044 0.000 1.127 43 R CA 1.155 57.280 56.100 0.042 0.000 0.968 43 R CB -0.433 29.888 30.300 0.034 0.000 0.861 43 R HN 0.302 nan 8.270 nan 0.000 0.440 44 c N -0.433 118.228 118.600 0.103 0.000 2.398 44 c HA -0.205 4.318 4.570 -0.077 0.000 0.276 44 c C 2.869 177.078 174.090 0.198 0.000 1.222 44 c CA 0.524 56.950 56.329 0.163 0.000 1.746 44 c CB -0.958 41.737 42.510 0.308 0.000 2.039 44 c HN 0.648 nan 8.230 nan 0.000 0.470 45 c N -0.296 118.447 118.600 0.238 0.000 2.425 45 c HA -0.155 4.368 4.570 -0.077 0.000 0.277 45 c C 2.742 176.910 174.090 0.129 0.000 1.280 45 c CA 1.274 57.765 56.329 0.270 0.000 1.744 45 c CB -1.606 41.089 42.510 0.308 0.000 1.989 45 c HN 0.707 nan 8.230 nan 0.000 0.491 46 Q N 0.668 120.436 119.800 -0.054 0.000 2.030 46 Q HA -0.186 4.108 4.340 -0.077 0.000 0.204 46 Q C 2.189 178.100 176.000 -0.148 0.000 0.986 46 Q CA 2.008 57.611 55.803 -0.333 0.000 0.843 46 Q CB -0.118 28.257 28.738 -0.605 0.000 0.904 46 Q HN 0.498 nan 8.270 nan 0.000 0.420 47 V N 0.791 120.662 119.914 -0.071 0.000 2.469 47 V HA -0.281 3.792 4.120 -0.077 0.000 0.251 47 V C 2.338 178.429 176.094 -0.004 0.000 1.064 47 V CA 2.170 64.450 62.300 -0.034 0.000 1.066 47 V CB -0.856 30.961 31.823 -0.010 0.000 0.667 47 V HN 0.556 nan 8.190 nan 0.000 0.461 48 H N -0.723 118.287 119.070 -0.100 0.000 2.395 48 H HA -0.132 4.378 4.556 -0.076 0.000 0.299 48 H C 2.152 177.348 175.328 -0.219 0.000 1.070 48 H CA 1.399 57.332 56.048 -0.192 0.000 1.356 48 H CB 0.265 29.896 29.762 -0.218 0.000 1.401 48 H HN 0.430 nan 8.280 nan 0.000 0.524 49 D N 0.519 120.828 120.400 -0.152 0.000 2.078 49 D HA -0.155 4.439 4.640 -0.077 0.000 0.193 49 D C 1.845 178.093 176.300 -0.086 0.000 0.990 49 D CA 0.782 54.699 54.000 -0.138 0.000 0.827 49 D CB -0.149 40.646 40.800 -0.008 0.000 0.975 49 D HN 0.416 nan 8.370 nan 0.000 0.451 50 N N 0.633 119.295 118.700 -0.063 0.000 2.149 50 N HA -0.149 4.545 4.740 -0.077 0.000 0.188 50 N C 2.060 177.555 175.510 -0.025 0.000 1.019 50 N CA 0.453 53.481 53.050 -0.037 0.000 0.857 50 N CB -0.788 37.672 38.487 -0.045 0.000 0.997 50 N HN 0.250 nan 8.380 nan 0.000 0.426 51 c N 0.549 119.127 118.600 -0.036 0.000 2.413 51 c HA -0.145 4.379 4.570 -0.077 0.000 0.276 51 c C 2.510 176.630 174.090 0.051 0.000 1.236 51 c CA 0.413 56.739 56.329 -0.005 0.000 1.735 51 c CB -1.360 41.148 42.510 -0.004 0.000 2.031 51 c HN 0.366 nan 8.230 nan 0.000 0.474 52 Y N 1.780 121.935 120.300 -0.241 0.000 2.181 52 Y HA -0.082 4.422 4.550 -0.076 0.000 0.288 52 Y C 2.503 178.323 175.900 -0.133 0.000 1.146 52 Y CA 1.631 59.597 58.100 -0.224 0.000 1.164 52 Y CB -0.927 37.355 38.460 -0.296 0.000 0.982 52 Y HN 0.434 nan 8.280 nan 0.000 0.515 53 N N -1.066 117.666 118.700 0.054 0.000 2.289 53 N HA -0.143 4.551 4.740 -0.077 0.000 0.184 53 N C 2.016 177.519 175.510 -0.012 0.000 1.016 53 N CA 1.250 54.308 53.050 0.014 0.000 0.872 53 N CB -0.329 38.166 38.487 0.014 0.000 0.973 53 N HN 0.184 nan 8.380 nan 0.000 0.433 54 S N -0.114 115.575 115.700 -0.018 0.000 2.470 54 S HA 0.179 4.602 4.470 -0.077 0.000 0.225 54 S C 1.741 176.311 174.600 -0.050 0.000 1.006 54 S CA 0.539 58.721 58.200 -0.030 0.000 0.934 54 S CB 0.065 63.248 63.200 -0.027 0.000 0.778 54 S HN 0.379 nan 8.310 nan 0.000 0.517 55 A N 1.091 123.865 122.820 -0.075 0.000 2.123 55 A HA 0.180 4.454 4.320 -0.077 0.000 0.214 55 A C 2.048 179.565 177.584 -0.110 0.000 1.152 55 A CA 0.351 52.316 52.037 -0.119 0.000 0.728 55 A CB -0.238 18.632 19.000 -0.217 0.000 0.814 55 A HN 0.515 nan 8.150 nan 0.000 0.464 56 R N -0.055 120.394 120.500 -0.084 0.000 2.240 56 R HA 0.004 4.298 4.340 -0.077 0.000 0.203 56 R C 1.217 177.489 176.300 -0.047 0.000 1.011 56 R CA 0.820 56.880 56.100 -0.066 0.000 1.007 56 R CB -0.109 30.165 30.300 -0.044 0.000 0.911 56 R HN 0.607 nan 8.270 nan 0.000 0.468 57 E N 0.962 121.137 120.200 -0.042 0.000 2.463 57 E HA -0.140 4.164 4.350 -0.077 0.000 0.201 57 E C -0.040 176.540 176.600 -0.034 0.000 1.045 57 E CA 0.710 57.090 56.400 -0.032 0.000 0.872 57 E CB 0.082 29.764 29.700 -0.029 0.000 0.797 57 E HN 0.400 nan 8.360 nan 0.000 0.538 58 Q N 0.192 119.966 119.800 -0.043 0.000 2.271 58 Q HA 0.334 4.628 4.340 -0.077 0.000 0.258 58 Q C 0.077 176.054 176.000 -0.038 0.000 0.936 58 Q CA -0.662 55.117 55.803 -0.040 0.000 0.909 58 Q CB 1.775 30.485 28.738 -0.048 0.000 1.253 58 Q HN 0.083 nan 8.270 nan 0.000 0.440 59 G N 0.853 109.635 108.800 -0.029 0.000 2.224 59 G HA2 0.207 4.120 3.960 -0.077 0.000 0.239 59 G HA3 0.207 4.120 3.960 -0.077 0.000 0.239 59 G C 0.915 175.798 174.900 -0.029 0.000 1.240 59 G CA 0.205 45.290 45.100 -0.026 0.000 0.896 59 G HN 0.925 nan 8.290 nan 0.000 0.496 60 G N 0.122 108.906 108.800 -0.028 0.000 2.379 60 G HA2 -0.249 3.664 3.960 -0.077 0.000 0.297 60 G HA3 -0.249 3.664 3.960 -0.077 0.000 0.297 60 G C 0.542 175.419 174.900 -0.039 0.000 1.004 60 G CA 0.587 45.669 45.100 -0.029 0.000 0.921 60 G HN 1.425 nan 8.290 nan 0.000 0.511 61 c N 1.044 119.614 118.600 -0.051 0.000 2.264 61 c HA 0.736 5.260 4.570 -0.077 0.000 0.322 61 c C 0.668 174.701 174.090 -0.095 0.000 1.210 61 c CA -1.153 55.132 56.329 -0.073 0.000 1.539 61 c CB -0.204 42.258 42.510 -0.081 0.000 2.167 61 c HN 0.467 nan 8.230 nan 0.000 0.463 62 R N 6.071 126.511 120.500 -0.099 0.000 2.310 62 R HA 0.257 4.550 4.340 -0.077 0.000 0.316 62 R C -1.981 174.217 176.300 -0.170 0.000 1.004 62 R CA -1.353 54.679 56.100 -0.114 0.000 0.900 62 R CB 1.498 31.757 30.300 -0.068 0.000 1.152 62 R HN 0.503 nan 8.270 nan 0.000 0.513 63 P HA -0.264 nan 4.420 nan 0.000 0.215 63 P C 0.862 178.004 177.300 -0.264 0.000 1.163 63 P CA 1.278 64.063 63.100 -0.526 0.000 0.894 63 P CB 0.325 31.202 31.700 -1.372 0.000 0.791 64 K N -0.501 119.829 120.400 -0.118 0.000 2.063 64 K HA -0.151 4.123 4.320 -0.077 0.000 0.208 64 K C 1.919 178.483 176.600 -0.059 0.000 1.048 64 K CA 1.428 57.713 56.287 -0.003 0.000 0.928 64 K CB -0.745 31.775 32.500 0.034 0.000 0.713 64 K HN 0.357 nan 8.250 nan 0.000 0.442 65 Q N 0.699 120.459 119.800 -0.067 0.000 2.376 65 Q HA 0.024 4.318 4.340 -0.077 0.000 0.206 65 Q C 0.652 176.610 176.000 -0.069 0.000 0.921 65 Q CA 0.172 55.938 55.803 -0.062 0.000 0.911 65 Q CB -0.214 28.499 28.738 -0.041 0.000 1.032 65 Q HN -0.006 nan 8.270 nan 0.000 0.510 66 K N 2.299 122.652 120.400 -0.078 0.000 2.401 66 K HA 0.090 4.364 4.320 -0.077 0.000 0.278 66 K C -0.700 175.845 176.600 -0.093 0.000 1.018 66 K CA 0.395 56.643 56.287 -0.065 0.000 0.981 66 K CB 0.604 33.071 32.500 -0.055 0.000 0.933 66 K HN -0.159 nan 8.250 nan 0.000 0.477 67 T N 5.130 119.631 114.554 -0.089 0.000 2.829 67 T HA 0.466 4.769 4.350 -0.077 0.000 0.282 67 T C -0.951 173.703 174.700 -0.077 0.000 0.990 67 T CA -0.346 61.651 62.100 -0.172 0.000 1.028 67 T CB 0.227 69.035 68.868 -0.101 0.000 0.951 67 T HN 0.523 nan 8.240 nan 0.000 0.460 68 Y N -0.636 119.676 120.300 0.020 0.000 2.705 68 Y HA 0.794 5.296 4.550 -0.079 0.000 0.332 68 Y C -0.263 175.711 175.900 0.124 0.000 1.157 68 Y CA -1.894 56.228 58.100 0.038 0.000 1.091 68 Y CB 0.696 39.156 38.460 0.000 0.000 1.301 68 Y HN 0.525 nan 8.280 nan 0.000 0.488 69 S N 1.116 117.080 115.700 0.440 0.000 2.456 69 S HA 0.742 5.165 4.470 -0.077 0.000 0.316 69 S C -1.387 173.486 174.600 0.454 0.000 1.089 69 S CA -0.481 57.933 58.200 0.358 0.000 1.101 69 S CB 0.355 63.653 63.200 0.163 0.000 0.995 69 S HN 0.990 nan 8.310 nan 0.000 0.468 70 Y N -0.403 120.029 120.300 0.221 0.000 2.615 70 Y HA 0.806 5.309 4.550 -0.079 0.000 0.341 70 Y C -0.892 175.066 175.900 0.097 0.000 1.089 70 Y CA -1.462 56.731 58.100 0.156 0.000 1.049 70 Y CB 1.031 39.634 38.460 0.239 0.000 1.296 70 Y HN 0.731 nan 8.280 nan 0.000 0.470 71 E N 0.808 120.929 120.200 -0.130 0.000 2.293 71 E HA 0.552 4.856 4.350 -0.077 0.000 0.270 71 E C -1.833 174.716 176.600 -0.085 0.000 0.879 71 E CA -0.976 55.294 56.400 -0.218 0.000 0.756 71 E CB 2.153 31.796 29.700 -0.094 0.000 1.208 71 E HN 0.968 nan 8.360 nan 0.000 0.428 72 c N 5.208 123.747 118.600 -0.102 0.000 2.386 72 c HA 0.679 5.203 4.570 -0.077 0.000 0.318 72 c C -1.099 172.984 174.090 -0.011 0.000 1.128 72 c CA -0.610 55.725 56.329 0.009 0.000 1.438 72 c CB -0.454 42.096 42.510 0.068 0.000 1.987 72 c HN 0.588 nan 8.230 nan 0.000 0.426 73 K N 4.278 124.677 120.400 -0.002 0.000 2.316 73 K HA 0.802 5.076 4.320 -0.077 0.000 0.251 73 K C 0.573 177.177 176.600 0.007 0.000 0.934 73 K CA 0.757 57.041 56.287 -0.004 0.000 0.802 73 K CB 1.685 34.177 32.500 -0.012 0.000 1.171 73 K HN 1.738 nan 8.250 nan 0.000 0.426 74 A N 2.176 125.000 122.820 0.007 0.000 5.481 74 A HA -0.244 4.029 4.320 -0.077 0.000 0.318 74 A C 1.128 178.724 177.584 0.019 0.000 1.837 74 A CA 1.667 53.712 52.037 0.012 0.000 0.717 74 A CB -1.914 17.092 19.000 0.010 0.000 1.349 74 A HN 1.076 nan 8.150 nan 0.000 0.388 75 G N -1.122 107.690 108.800 0.021 0.000 3.233 75 G HA2 0.451 4.364 3.960 -0.077 0.000 0.234 75 G HA3 0.451 4.364 3.960 -0.077 0.000 0.234 75 G C 0.378 175.294 174.900 0.028 0.000 1.137 75 G CA 1.251 46.367 45.100 0.028 0.000 0.763 75 G HN 1.321 nan 8.290 nan 0.000 0.549 76 T N 1.288 115.856 114.554 0.023 0.000 2.817 76 T HA 0.550 4.854 4.350 -0.077 0.000 0.293 76 T C -0.053 174.667 174.700 0.034 0.000 0.964 76 T CA -0.266 61.848 62.100 0.023 0.000 1.085 76 T CB 2.279 71.156 68.868 0.014 0.000 0.921 76 T HN -0.071 nan 8.240 nan 0.000 0.502 77 L N 2.483 123.730 121.223 0.039 0.000 2.334 77 L HA 0.629 4.923 4.340 -0.077 0.000 0.275 77 L C 0.115 177.014 176.870 0.048 0.000 1.036 77 L CA -0.557 54.323 54.840 0.067 0.000 0.807 77 L CB 1.703 43.803 42.059 0.069 0.000 1.231 77 L HN 0.686 nan 8.230 nan 0.000 0.438 78 S N 0.795 116.537 115.700 0.070 0.000 2.566 78 S HA 0.318 4.742 4.470 -0.077 0.000 0.273 78 S C -1.120 173.523 174.600 0.071 0.000 1.157 78 S CA -0.580 57.646 58.200 0.044 0.000 0.938 78 S CB 1.564 64.778 63.200 0.023 0.000 1.087 78 S HN 0.524 nan 8.310 nan 0.000 0.474 79 c N 3.121 121.740 118.600 0.032 0.000 2.285 79 c HA 0.575 5.099 4.570 -0.077 0.000 0.335 79 c C 1.100 175.208 174.090 0.029 0.000 1.267 79 c CA -0.637 55.711 56.329 0.031 0.000 1.762 79 c CB -0.042 42.431 42.510 -0.061 0.000 2.365 79 c HN 0.904 nan 8.230 nan 0.000 0.527 80 S N 2.146 117.880 115.700 0.057 0.000 2.568 80 S HA 0.201 4.624 4.470 -0.077 0.000 0.282 80 S C 1.482 176.098 174.600 0.026 0.000 1.338 80 S CA 0.171 58.394 58.200 0.038 0.000 1.045 80 S CB 0.952 64.181 63.200 0.048 0.000 0.873 80 S HN 1.020 nan 8.310 nan 0.000 0.516 81 G N 1.359 110.168 108.800 0.014 0.000 2.470 81 G HA2 -0.166 3.747 3.960 -0.077 0.000 0.220 81 G HA3 -0.166 3.747 3.960 -0.077 0.000 0.220 81 G C 1.046 175.954 174.900 0.012 0.000 1.121 81 G CA 0.736 45.840 45.100 0.008 0.000 0.766 81 G HN 0.714 nan 8.290 nan 0.000 0.553 82 S N 0.932 116.644 115.700 0.020 0.000 3.188 82 S HA 0.111 4.535 4.470 -0.077 0.000 0.257 82 S C -0.050 174.570 174.600 0.033 0.000 1.163 82 S CA -0.417 57.797 58.200 0.024 0.000 1.259 82 S CB -0.808 62.408 63.200 0.026 0.000 0.995 82 S HN 0.245 nan 8.310 nan 0.000 0.474 83 N N 2.842 121.558 118.700 0.027 0.000 2.296 83 N HA 0.276 4.970 4.740 -0.077 0.000 0.294 83 N C -0.655 174.863 175.510 0.013 0.000 1.033 83 N CA -0.599 52.470 53.050 0.032 0.000 0.839 83 N CB 1.684 40.194 38.487 0.037 0.000 1.395 83 N HN 0.631 nan 8.380 nan 0.000 0.479 84 N N -0.381 118.327 118.700 0.013 0.000 2.263 84 N HA 0.025 4.719 4.740 -0.077 0.000 0.239 84 N C 1.195 176.699 175.510 -0.010 0.000 1.317 84 N CA -0.255 52.795 53.050 0.000 0.000 0.909 84 N CB 0.164 38.651 38.487 -0.000 0.000 1.171 84 N HN 0.321 nan 8.380 nan 0.000 0.492 85 S N -0.850 114.840 115.700 -0.017 0.000 2.365 85 S HA -0.272 4.151 4.470 -0.077 0.000 0.221 85 S C 2.042 176.619 174.600 -0.039 0.000 1.037 85 S CA 1.423 59.606 58.200 -0.028 0.000 1.060 85 S CB -0.972 62.211 63.200 -0.028 0.000 0.974 85 S HN 0.686 nan 8.310 nan 0.000 0.427 86 c N 1.622 120.198 118.600 -0.039 0.000 2.386 86 c HA -0.047 4.477 4.570 -0.077 0.000 0.279 86 c C 3.041 177.100 174.090 -0.053 0.000 1.208 86 c CA 1.653 57.949 56.329 -0.055 0.000 1.747 86 c CB -1.870 40.609 42.510 -0.051 0.000 2.046 86 c HN 0.710 nan 8.230 nan 0.000 0.453 87 A N 0.573 123.386 122.820 -0.012 0.000 1.892 87 A HA -0.049 4.224 4.320 -0.077 0.000 0.218 87 A C 2.525 180.090 177.584 -0.031 0.000 1.188 87 A CA 2.989 55.050 52.037 0.040 0.000 0.631 87 A CB -1.431 17.628 19.000 0.099 0.000 0.822 87 A HN 1.121 nan 8.150 nan 0.000 0.447 88 A N -0.656 122.140 122.820 -0.040 0.000 1.940 88 A HA -0.138 4.136 4.320 -0.077 0.000 0.219 88 A C 2.368 179.883 177.584 -0.114 0.000 1.176 88 A CA 2.663 54.657 52.037 -0.072 0.000 0.631 88 A CB -1.274 17.700 19.000 -0.045 0.000 0.814 88 A HN 0.738 nan 8.150 nan 0.000 0.446 89 T N -2.676 111.813 114.554 -0.108 0.000 2.894 89 T HA 0.003 4.307 4.350 -0.077 0.000 0.258 89 T C 1.716 176.320 174.700 -0.160 0.000 1.043 89 T CA 1.090 63.119 62.100 -0.118 0.000 1.141 89 T CB -0.643 68.165 68.868 -0.098 0.000 0.873 89 T HN 0.074 nan 8.240 nan 0.000 0.449 90 V N 1.168 120.965 119.914 -0.195 0.000 2.343 90 V HA -0.183 3.890 4.120 -0.077 0.000 0.247 90 V C 3.044 178.947 176.094 -0.318 0.000 1.051 90 V CA 1.460 63.609 62.300 -0.252 0.000 1.036 90 V CB -1.051 30.644 31.823 -0.213 0.000 0.654 90 V HN 0.729 nan 8.190 nan 0.000 0.451 91 c N 0.506 118.775 118.600 -0.552 0.000 2.413 91 c HA -0.229 4.295 4.570 -0.077 0.000 0.278 91 c C 2.693 176.504 174.090 -0.466 0.000 1.224 91 c CA 1.848 57.595 56.329 -0.971 0.000 1.732 91 c CB -1.051 40.913 42.510 -0.910 0.000 2.050 91 c HN 0.735 nan 8.230 nan 0.000 0.463 92 D N -0.646 119.584 120.400 -0.283 0.000 2.158 92 D HA -0.160 4.433 4.640 -0.077 0.000 0.197 92 D C 2.172 178.389 176.300 -0.139 0.000 0.995 92 D CA 1.888 55.786 54.000 -0.170 0.000 0.846 92 D CB -0.290 40.440 40.800 -0.118 0.000 0.941 92 D HN 0.622 nan 8.370 nan 0.000 0.456 93 c N 0.401 118.933 118.600 -0.114 0.000 2.413 93 c HA -0.128 4.396 4.570 -0.077 0.000 0.277 93 c C 2.264 176.317 174.090 -0.062 0.000 1.228 93 c CA 0.869 57.188 56.329 -0.017 0.000 1.731 93 c CB -0.923 41.658 42.510 0.118 0.000 2.042 93 c HN 0.447 nan 8.230 nan 0.000 0.468 94 D N 0.008 120.306 120.400 -0.171 0.000 2.117 94 D HA -0.131 4.462 4.640 -0.077 0.000 0.197 94 D C 2.261 178.427 176.300 -0.224 0.000 0.987 94 D CA 0.965 54.740 54.000 -0.374 0.000 0.829 94 D CB -0.582 40.033 40.800 -0.309 0.000 0.961 94 D HN 0.492 nan 8.370 nan 0.000 0.460 95 R N 0.538 120.930 120.500 -0.179 0.000 2.094 95 R HA -0.126 4.167 4.340 -0.077 0.000 0.239 95 R C 2.435 178.660 176.300 -0.126 0.000 1.137 95 R CA 1.080 57.109 56.100 -0.118 0.000 0.943 95 R CB -0.407 29.832 30.300 -0.102 0.000 0.850 95 R HN 0.183 nan 8.270 nan 0.000 0.433 96 L N 0.142 121.289 121.223 -0.127 0.000 2.083 96 L HA -0.113 4.180 4.340 -0.077 0.000 0.209 96 L C 2.748 179.515 176.870 -0.171 0.000 1.083 96 L CA 1.159 55.933 54.840 -0.111 0.000 0.752 96 L CB -0.535 41.478 42.059 -0.076 0.000 0.899 96 L HN 0.347 nan 8.230 nan 0.000 0.433 97 A N 0.245 122.899 122.820 -0.276 0.000 1.858 97 A HA -0.163 4.111 4.320 -0.077 0.000 0.216 97 A C 2.573 179.671 177.584 -0.810 0.000 1.190 97 A CA 1.726 53.451 52.037 -0.519 0.000 0.617 97 A CB -0.796 17.723 19.000 -0.802 0.000 0.827 97 A HN 0.371 nan 8.150 nan 0.000 0.443 98 A N -0.061 122.409 122.820 -0.584 0.000 1.908 98 A HA -0.131 4.142 4.320 -0.077 0.000 0.218 98 A C 2.122 179.558 177.584 -0.247 0.000 1.181 98 A CA 1.669 53.415 52.037 -0.485 0.000 0.627 98 A CB -0.676 18.209 19.000 -0.192 0.000 0.818 98 A HN 0.518 nan 8.150 nan 0.000 0.445 99 I N -1.156 119.321 120.570 -0.155 0.000 2.315 99 I HA -0.267 3.857 4.170 -0.077 0.000 0.248 99 I C 2.616 178.724 176.117 -0.015 0.000 1.117 99 I CA 1.049 62.315 61.300 -0.057 0.000 1.404 99 I CB -0.408 37.567 38.000 -0.043 0.000 1.071 99 I HN 0.527 nan 8.210 nan 0.000 0.419 100 c N 0.671 119.252 118.600 -0.032 0.000 2.435 100 c HA -0.164 4.360 4.570 -0.077 0.000 0.279 100 c C 2.767 176.984 174.090 0.212 0.000 1.321 100 c CA 0.513 56.885 56.329 0.071 0.000 1.752 100 c CB -1.031 41.521 42.510 0.070 0.000 1.959 100 c HN 0.412 nan 8.230 nan 0.000 0.500 101 F N 1.632 121.504 119.950 -0.130 0.000 2.186 101 F HA 0.060 4.541 4.527 -0.076 0.000 0.299 101 F C 2.555 178.319 175.800 -0.060 0.000 1.090 101 F CA 0.982 58.864 58.000 -0.197 0.000 1.307 101 F CB -1.518 37.194 39.000 -0.481 0.000 1.019 101 F HN 0.278 nan 8.300 nan 0.000 0.489 102 A N 0.016 122.931 122.820 0.158 0.000 1.933 102 A HA -0.016 4.257 4.320 -0.077 0.000 0.218 102 A C 2.585 180.229 177.584 0.101 0.000 1.175 102 A CA 1.806 53.913 52.037 0.117 0.000 0.628 102 A CB -1.364 17.681 19.000 0.074 0.000 0.814 102 A HN 0.383 nan 8.150 nan 0.000 0.444 103 G N -0.711 108.143 108.800 0.089 0.000 2.459 103 G HA2 0.351 4.264 3.960 -0.077 0.000 0.213 103 G HA3 0.351 4.264 3.960 -0.077 0.000 0.213 103 G C 0.843 175.788 174.900 0.076 0.000 1.155 103 G CA 0.604 45.747 45.100 0.072 0.000 0.811 103 G HN 0.818 nan 8.290 nan 0.000 0.534 104 A N 1.102 123.973 122.820 0.085 0.000 2.511 104 A HA 0.533 4.807 4.320 -0.077 0.000 0.242 104 A C -2.178 175.453 177.584 0.079 0.000 1.069 104 A CA -0.641 51.438 52.037 0.069 0.000 0.763 104 A CB 0.074 19.103 19.000 0.047 0.000 1.001 104 A HN 0.214 nan 8.150 nan 0.000 0.498 105 P HA 0.257 nan 4.420 nan 0.000 0.278 105 P C -1.063 176.306 177.300 0.114 0.000 1.238 105 P CA 0.030 63.191 63.100 0.101 0.000 0.794 105 P CB 0.350 32.102 31.700 0.086 0.000 0.955 106 Y N 2.695 123.003 120.300 0.014 0.000 2.326 106 Y HA 0.392 4.908 4.550 -0.058 0.000 0.337 106 Y C -0.044 175.912 175.900 0.093 0.000 1.023 106 Y CA -0.440 57.652 58.100 -0.013 0.000 1.143 106 Y CB 0.694 39.097 38.460 -0.096 0.000 1.183 106 Y HN 0.250 nan 8.280 nan 0.000 0.485 107 N N 4.901 123.727 118.700 0.208 0.000 2.446 107 N HA 0.138 4.832 4.740 -0.077 0.000 0.265 107 N C -0.002 175.660 175.510 0.254 0.000 0.975 107 N CA -0.291 52.896 53.050 0.229 0.000 0.928 107 N CB 1.069 39.639 38.487 0.138 0.000 1.160 107 N HN 0.772 nan 8.380 nan 0.000 0.495 108 D N 1.963 122.530 120.400 0.278 0.000 2.178 108 D HA -0.102 4.492 4.640 -0.077 0.000 0.202 108 D C 0.747 177.133 176.300 0.144 0.000 0.974 108 D CA 0.817 54.975 54.000 0.264 0.000 0.841 108 D CB 0.349 41.254 40.800 0.174 0.000 0.953 108 D HN 0.559 nan 8.370 nan 0.000 0.478 109 N N 1.242 119.981 118.700 0.065 0.000 2.364 109 N HA -0.097 4.597 4.740 -0.077 0.000 0.183 109 N C 0.538 176.001 175.510 -0.078 0.000 1.022 109 N CA 0.578 53.630 53.050 0.004 0.000 0.883 109 N CB -0.155 38.329 38.487 -0.004 0.000 0.965 109 N HN 0.160 nan 8.380 nan 0.000 0.438 110 N N -0.221 118.376 118.700 -0.171 0.000 2.327 110 N HA 0.002 4.695 4.740 -0.077 0.000 0.231 110 N C -0.941 174.169 175.510 -0.665 0.000 1.130 110 N CA -0.105 52.664 53.050 -0.468 0.000 0.845 110 N CB -0.133 37.951 38.487 -0.671 0.000 1.073 110 N HN 0.257 nan 8.380 nan 0.000 0.496 111 Y N 1.002 121.093 120.300 -0.348 0.000 2.341 111 Y HA 0.351 4.866 4.550 -0.058 0.000 0.338 111 Y C 0.156 175.994 175.900 -0.104 0.000 0.965 111 Y CA -1.397 56.601 58.100 -0.170 0.000 1.108 111 Y CB 0.661 39.167 38.460 0.077 0.000 1.180 111 Y HN 0.143 nan 8.280 nan 0.000 0.458 112 N N 4.106 122.343 118.700 -0.772 0.000 2.696 112 N HA -0.225 4.468 4.740 -0.077 0.000 0.256 112 N C -1.140 174.190 175.510 -0.301 0.000 1.031 112 N CA 1.186 53.885 53.050 -0.585 0.000 0.730 112 N CB -1.115 36.948 38.487 -0.707 0.000 0.894 112 N HN 0.743 nan 8.380 nan 0.000 0.544 113 I N -3.061 117.361 120.570 -0.248 0.000 2.677 113 I HA 0.455 4.578 4.170 -0.077 0.000 0.305 113 I C 0.518 176.551 176.117 -0.140 0.000 0.988 113 I CA -0.887 60.309 61.300 -0.174 0.000 1.260 113 I CB 0.975 38.869 38.000 -0.176 0.000 1.410 113 I HN 0.087 nan 8.210 nan 0.000 0.523 114 D N 4.226 124.561 120.400 -0.107 0.000 2.348 114 D HA 0.158 4.751 4.640 -0.077 0.000 0.259 114 D C 0.948 177.196 176.300 -0.087 0.000 1.296 114 D CA -0.011 53.936 54.000 -0.088 0.000 0.931 114 D CB 0.500 41.259 40.800 -0.068 0.000 1.067 114 D HN 0.633 nan 8.370 nan 0.000 0.503 115 L N 3.515 124.682 121.223 -0.092 0.000 1.989 115 L HA -0.206 4.087 4.340 -0.077 0.000 0.211 115 L C 2.443 179.267 176.870 -0.076 0.000 1.071 115 L CA 1.328 56.111 54.840 -0.094 0.000 0.749 115 L CB -0.565 41.437 42.059 -0.095 0.000 0.890 115 L HN 0.425 nan 8.230 nan 0.000 0.431 116 K N 0.523 120.886 120.400 -0.062 0.000 2.127 116 K HA -0.229 4.044 4.320 -0.077 0.000 0.208 116 K C 1.908 178.480 176.600 -0.046 0.000 1.047 116 K CA 1.754 58.012 56.287 -0.049 0.000 0.927 116 K CB -0.095 32.381 32.500 -0.040 0.000 0.716 116 K HN 0.335 nan 8.250 nan 0.000 0.450 117 A N -0.019 122.772 122.820 -0.049 0.000 2.095 117 A HA 0.095 4.368 4.320 -0.077 0.000 0.212 117 A C 1.677 179.233 177.584 -0.046 0.000 1.162 117 A CA 0.220 52.232 52.037 -0.043 0.000 0.753 117 A CB 0.084 19.060 19.000 -0.041 0.000 0.840 117 A HN 0.159 nan 8.150 nan 0.000 0.468 118 R N -1.249 119.216 120.500 -0.059 0.000 2.279 118 R HA 0.151 4.444 4.340 -0.077 0.000 0.195 118 R C 1.413 177.675 176.300 -0.063 0.000 0.905 118 R CA 1.085 57.147 56.100 -0.062 0.000 1.044 118 R CB -0.578 29.674 30.300 -0.081 0.000 1.056 118 R HN 0.590 nan 8.270 nan 0.000 0.535 119 c N 0.162 118.717 118.600 -0.076 0.000 2.742 119 c HA 0.222 4.745 4.570 -0.077 0.000 0.284 119 c C 0.448 174.505 174.090 -0.056 0.000 1.481 119 c CA -0.258 56.019 56.329 -0.086 0.000 1.809 119 c CB -0.057 42.364 42.510 -0.148 0.000 1.991 119 c HN 0.398 nan 8.230 nan 0.000 0.660 120 Q N 0.000 119.768 119.800 -0.053 0.000 2.315 120 Q HA 0.000 4.294 4.340 -0.077 0.000 0.214 120 Q CA 0.000 55.785 55.803 -0.030 0.000 1.022 120 Q CB 0.000 28.726 28.738 -0.019 0.000 1.108 120 Q HN 0.000 nan 8.270 nan 0.000 0.481