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 1mh7_1_A DATA FIRST_RESID 1 DATA SEQUENCE NLYQFKNMIE cTVPAXRSWW DFADYGcYcG GGGSGTPTDD LDRccQVHDN DATA SEQUENCE cYNQAQEITG cRPKWKTYTY QcTQGTLTcK GRNNScAATT cDcDRLAAIc DATA SEQUENCE FAGAPYNDTN 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 0.000 175.453 175.510 -0.094 0.000 1.280 1 N CA 0.000 52.932 53.050 -0.196 0.000 0.885 1 N CB 0.000 38.394 38.487 -0.156 0.000 1.341 2 L N -0.896 120.262 121.223 -0.108 0.000 2.079 2 L HA -0.111 4.292 4.340 0.104 0.000 0.210 2 L C 1.946 178.778 176.870 -0.064 0.000 1.081 2 L CA 1.558 56.382 54.840 -0.027 0.000 0.752 2 L CB -0.399 41.576 42.059 -0.141 0.000 0.896 2 L HN 0.681 nan 8.230 nan 0.000 0.433 3 Y N 0.419 120.600 120.300 -0.197 0.000 2.165 3 Y HA -0.328 4.284 4.550 0.103 0.000 0.286 3 Y C 2.539 178.335 175.900 -0.173 0.000 1.155 3 Y CA 1.951 59.920 58.100 -0.219 0.000 1.164 3 Y CB -0.273 38.092 38.460 -0.159 0.000 0.978 3 Y HN 0.272 nan 8.280 nan 0.000 0.513 4 Q N -1.303 118.380 119.800 -0.194 0.000 2.119 4 Q HA -0.169 4.234 4.340 0.104 0.000 0.201 4 Q C 2.111 177.992 176.000 -0.199 0.000 0.972 4 Q CA 1.548 57.199 55.803 -0.254 0.000 0.847 4 Q CB -0.454 28.046 28.738 -0.397 0.000 0.903 4 Q HN 0.537 nan 8.270 nan 0.000 0.433 5 F N 1.970 121.776 119.950 -0.241 0.000 2.171 5 F HA -0.137 4.460 4.527 0.116 0.000 0.300 5 F C 1.687 177.332 175.800 -0.257 0.000 1.090 5 F CA 1.357 59.242 58.000 -0.191 0.000 1.293 5 F CB -0.030 38.924 39.000 -0.078 0.000 1.013 5 F HN -0.139 nan 8.300 nan 0.000 0.486 6 K N -0.002 120.137 120.400 -0.435 0.000 2.057 6 K HA -0.184 4.198 4.320 0.104 0.000 0.207 6 K C 1.940 178.252 176.600 -0.480 0.000 1.049 6 K CA 1.498 57.408 56.287 -0.629 0.000 0.931 6 K CB -0.378 31.573 32.500 -0.914 0.000 0.714 6 K HN 0.328 nan 8.250 nan 0.000 0.440 7 N N 0.629 119.067 118.700 -0.436 0.000 2.244 7 N HA -0.091 4.712 4.740 0.104 0.000 0.183 7 N C 1.820 177.253 175.510 -0.129 0.000 1.016 7 N CA 1.050 53.937 53.050 -0.273 0.000 0.866 7 N CB -0.001 38.335 38.487 -0.251 0.000 0.980 7 N HN 0.231 nan 8.380 nan 0.000 0.430 8 M N 0.633 120.148 119.600 -0.142 0.000 2.117 8 M HA -0.108 4.434 4.480 0.104 0.000 0.262 8 M C 2.069 178.266 176.300 -0.171 0.000 1.065 8 M CA 1.299 56.543 55.300 -0.093 0.000 1.114 8 M CB -0.283 32.252 32.600 -0.110 0.000 1.361 8 M HN 0.080 nan 8.290 nan 0.000 0.408 9 I N 0.010 120.390 120.570 -0.317 0.000 2.286 9 I HA -0.276 3.956 4.170 0.104 0.000 0.248 9 I C 1.968 178.009 176.117 -0.126 0.000 1.115 9 I CA 1.400 62.522 61.300 -0.297 0.000 1.392 9 I CB -0.477 37.292 38.000 -0.384 0.000 1.065 9 I HN 0.352 nan 8.210 nan 0.000 0.418 10 E N -0.260 119.881 120.200 -0.099 0.000 2.338 10 E HA -0.206 4.206 4.350 0.104 0.000 0.197 10 E C 2.195 178.783 176.600 -0.021 0.000 1.007 10 E CA 0.928 57.312 56.400 -0.028 0.000 0.849 10 E CB -0.146 29.532 29.700 -0.036 0.000 0.774 10 E HN 0.575 nan 8.360 nan 0.000 0.506 11 c N 0.745 119.325 118.600 -0.034 0.000 2.500 11 c HA -0.052 4.580 4.570 0.104 0.000 0.279 11 c C 3.035 177.117 174.090 -0.013 0.000 1.288 11 c CA 1.621 57.944 56.329 -0.010 0.000 1.710 11 c CB -0.779 41.740 42.510 0.015 0.000 2.052 11 c HN 0.567 nan 8.230 nan 0.000 0.488 12 T N -2.149 112.385 114.554 -0.034 0.000 3.051 12 T HA 0.148 4.561 4.350 0.104 0.000 0.255 12 T C 0.524 175.218 174.700 -0.010 0.000 1.085 12 T CA 0.709 62.791 62.100 -0.029 0.000 1.109 12 T CB -0.095 68.740 68.868 -0.056 0.000 0.921 12 T HN 0.229 nan 8.240 nan 0.000 0.488 13 V N 2.784 122.696 119.914 -0.004 0.000 2.361 13 V HA 0.326 4.508 4.120 0.104 0.000 0.252 13 V C -1.981 174.149 176.094 0.060 0.000 0.986 13 V CA -1.406 60.922 62.300 0.046 0.000 1.033 13 V CB 0.995 32.873 31.823 0.092 0.000 1.282 13 V HN 0.143 nan 8.190 nan 0.000 0.514 14 P HA -0.055 nan 4.420 nan 0.000 0.218 14 P C 0.997 178.318 177.300 0.036 0.000 1.148 14 P CA 1.320 64.442 63.100 0.035 0.000 0.822 14 P CB 0.379 32.093 31.700 0.022 0.000 0.784 18 S N 2.399 118.096 115.700 -0.005 0.000 2.537 18 S HA 0.157 4.689 4.470 0.104 0.000 0.275 18 S C 1.340 176.008 174.600 0.113 0.000 1.272 18 S CA -0.642 57.615 58.200 0.094 0.000 1.050 18 S CB 0.362 63.611 63.200 0.081 0.000 0.961 18 S HN 0.649 nan 8.310 nan 0.000 0.496 19 W N 4.327 125.682 121.300 0.091 0.000 2.387 19 W HA -0.125 4.594 4.660 0.097 0.000 0.272 19 W C 0.620 177.183 176.519 0.073 0.000 1.224 19 W CA 0.386 57.782 57.345 0.086 0.000 1.210 19 W CB -1.190 28.170 29.460 -0.167 0.000 1.125 19 W HN 0.834 nan 8.180 nan 0.000 0.572 20 W N 1.978 122.703 121.300 -0.958 0.000 2.364 20 W HA -0.163 4.561 4.660 0.106 0.000 0.281 20 W C 1.913 178.225 176.519 -0.345 0.000 1.219 20 W CA 1.561 58.359 57.345 -0.912 0.000 1.220 20 W CB -0.761 28.241 29.460 -0.765 0.000 1.127 20 W HN -0.161 nan 8.180 nan 0.000 0.556 21 D N -0.832 119.459 120.400 -0.182 0.000 2.310 21 D HA -0.110 4.593 4.640 0.104 0.000 0.212 21 D C 1.283 177.464 176.300 -0.198 0.000 0.965 21 D CA 1.135 54.926 54.000 -0.348 0.000 0.879 21 D CB -0.467 39.834 40.800 -0.831 0.000 0.921 21 D HN 0.216 nan 8.370 nan 0.000 0.510 22 F N 0.024 120.043 119.950 0.114 0.000 2.678 22 F HA 0.332 4.919 4.527 0.101 0.000 0.305 22 F C 2.098 177.989 175.800 0.152 0.000 1.090 22 F CA -0.309 57.722 58.000 0.052 0.000 1.272 22 F CB 0.035 38.979 39.000 -0.094 0.000 1.060 22 F HN -0.141 nan 8.300 nan 0.000 0.576 23 A N -1.047 121.955 122.820 0.303 0.000 2.167 23 A HA -0.003 4.380 4.320 0.104 0.000 0.214 23 A C 0.358 178.081 177.584 0.232 0.000 1.151 23 A CA 1.230 53.427 52.037 0.267 0.000 0.735 23 A CB -0.160 18.906 19.000 0.110 0.000 0.802 23 A HN 0.181 nan 8.150 nan 0.000 0.467 24 D N -1.836 118.702 120.400 0.231 0.000 2.668 24 D HA 0.276 4.979 4.640 0.104 0.000 0.247 24 D C -1.707 174.596 176.300 0.005 0.000 1.268 24 D CA -0.252 53.772 54.000 0.040 0.000 0.842 24 D CB -0.142 40.571 40.800 -0.144 0.000 1.399 24 D HN 0.154 nan 8.370 nan 0.000 0.530 25 Y N 1.735 122.027 120.300 -0.014 0.000 2.457 25 Y HA 0.533 5.142 4.550 0.097 0.000 0.343 25 Y C 0.785 176.665 175.900 -0.034 0.000 0.994 25 Y CA 0.595 58.676 58.100 -0.031 0.000 1.031 25 Y CB 1.626 40.084 38.460 -0.004 0.000 1.246 25 Y HN 0.443 nan 8.280 nan 0.000 0.449 26 G N 2.504 111.115 108.800 -0.316 0.000 2.578 26 G HA2 -0.326 3.696 3.960 0.104 0.000 0.275 26 G HA3 -0.326 3.696 3.960 0.104 0.000 0.275 26 G C 0.662 175.537 174.900 -0.042 0.000 1.271 26 G CA 0.097 45.108 45.100 -0.148 0.000 0.941 26 G HN 0.971 nan 8.290 nan 0.000 0.564 27 c N -1.084 117.529 118.600 0.021 0.000 2.673 27 c HA 0.422 5.055 4.570 0.104 0.000 0.264 27 c C 1.891 175.797 174.090 -0.308 0.000 1.304 27 c CA 1.242 57.490 56.329 -0.136 0.000 1.727 27 c CB -1.181 41.224 42.510 -0.175 0.000 1.932 27 c HN 0.496 nan 8.230 nan 0.000 0.563 28 Y N -1.627 118.722 120.300 0.081 0.000 2.452 28 Y HA 0.238 4.796 4.550 0.013 0.000 0.262 28 Y C 1.422 177.407 175.900 0.142 0.000 1.089 28 Y CA -0.345 57.816 58.100 0.101 0.000 1.262 28 Y CB -0.175 38.345 38.460 0.101 0.000 1.236 28 Y HN 0.067 nan 8.280 nan 0.000 0.512 29 c N 2.398 121.178 118.600 0.300 0.000 2.540 29 c HA 0.577 5.210 4.570 0.104 0.000 0.377 29 c C 1.295 175.532 174.090 0.244 0.000 1.274 29 c CA 0.402 56.903 56.329 0.287 0.000 1.718 29 c CB -1.153 41.517 42.510 0.267 0.000 2.391 29 c HN 0.868 nan 8.230 nan 0.000 0.565 30 G N 3.453 112.410 108.800 0.262 0.000 2.484 30 G HA2 0.110 4.132 3.960 0.104 0.000 0.225 30 G HA3 0.110 4.132 3.960 0.104 0.000 0.225 30 G C 0.145 175.142 174.900 0.163 0.000 1.250 30 G CA -0.270 44.966 45.100 0.227 0.000 0.926 30 G HN 1.287 nan 8.290 nan 0.000 0.581 31 G N 0.197 109.072 108.800 0.126 0.000 2.299 31 G HA2 0.709 4.731 3.960 0.104 0.000 0.256 31 G HA3 0.709 4.731 3.960 0.104 0.000 0.256 31 G C 0.765 175.689 174.900 0.040 0.000 1.259 31 G CA 1.761 46.912 45.100 0.085 0.000 0.943 31 G HN 2.390 nan 8.290 nan 0.000 0.479 32 G N -0.085 108.728 108.800 0.022 0.000 2.368 32 G HA2 0.570 4.593 3.960 0.104 0.000 0.302 32 G HA3 0.570 4.593 3.960 0.104 0.000 0.302 32 G C -0.122 174.733 174.900 -0.075 0.000 1.329 32 G CA 0.158 45.222 45.100 -0.060 0.000 0.935 32 G HN 1.969 nan 8.290 nan 0.000 0.590 33 G N -1.043 107.611 108.800 -0.244 0.000 3.643 33 G HA2 0.657 4.679 3.960 0.104 0.000 0.232 33 G HA3 0.657 4.679 3.960 0.104 0.000 0.232 33 G C -0.230 174.529 174.900 -0.236 0.000 3.381 33 G CA 1.274 46.250 45.100 -0.207 0.000 0.783 33 G HN 2.440 nan 8.290 nan 0.000 0.357 34 S N -1.030 114.318 115.700 -0.586 0.000 2.615 34 S HA 0.984 5.516 4.470 0.104 0.000 0.268 34 S C 0.418 174.888 174.600 -0.218 0.000 1.146 34 S CA 0.376 58.446 58.200 -0.216 0.000 0.818 34 S CB 1.627 64.766 63.200 -0.101 0.000 1.111 34 S HN 2.433 nan 8.310 nan 0.000 0.465 35 G N 0.449 109.258 108.800 0.014 0.000 2.681 35 G HA2 0.077 4.100 3.960 0.104 0.000 0.220 35 G HA3 0.077 4.100 3.960 0.104 0.000 0.220 35 G C -0.402 174.611 174.900 0.188 0.000 1.353 35 G CA -0.320 44.812 45.100 0.053 0.000 0.872 35 G HN 1.580 nan 8.290 nan 0.000 0.557 36 T N 3.340 117.977 114.554 0.138 0.000 2.771 36 T HA 0.574 4.986 4.350 0.104 0.000 0.291 36 T C -2.136 172.681 174.700 0.195 0.000 0.954 36 T CA -0.408 61.782 62.100 0.150 0.000 1.045 36 T CB 1.509 70.422 68.868 0.075 0.000 0.917 36 T HN 0.520 nan 8.240 nan 0.000 0.484 37 P HA 0.073 nan 4.420 nan 0.000 0.264 37 P C 1.162 178.530 177.300 0.115 0.000 1.193 37 P CA -0.077 63.142 63.100 0.198 0.000 0.763 37 P CB 0.443 32.175 31.700 0.053 0.000 0.810 38 T N -1.252 113.364 114.554 0.104 0.000 3.023 38 T HA 0.013 4.426 4.350 0.104 0.000 0.266 38 T C 0.405 175.134 174.700 0.048 0.000 1.093 38 T CA 0.849 62.976 62.100 0.044 0.000 1.129 38 T CB -0.421 68.434 68.868 -0.021 0.000 0.899 38 T HN 0.545 nan 8.240 nan 0.000 0.491 39 D N -0.996 119.455 120.400 0.086 0.000 2.851 39 D HA 0.174 4.877 4.640 0.104 0.000 0.339 39 D C -0.151 176.199 176.300 0.082 0.000 1.347 39 D CA -0.640 53.407 54.000 0.079 0.000 0.888 39 D CB 0.038 40.892 40.800 0.091 0.000 1.431 39 D HN -0.168 nan 8.370 nan 0.000 0.509 40 D N -0.582 119.858 120.400 0.066 0.000 2.097 40 D HA -0.102 4.601 4.640 0.104 0.000 0.195 40 D C 1.945 178.283 176.300 0.063 0.000 0.989 40 D CA 1.048 55.082 54.000 0.056 0.000 0.827 40 D CB 0.045 40.874 40.800 0.049 0.000 0.966 40 D HN 0.224 nan 8.370 nan 0.000 0.456 41 L N 1.576 122.824 121.223 0.042 0.000 2.042 41 L HA -0.181 4.222 4.340 0.104 0.000 0.210 41 L C 1.719 178.604 176.870 0.026 0.000 1.076 41 L CA 1.862 56.678 54.840 -0.040 0.000 0.749 41 L CB -0.717 41.161 42.059 -0.302 0.000 0.893 41 L HN -0.169 nan 8.230 nan 0.000 0.432 42 D N -0.669 119.819 120.400 0.147 0.000 2.144 42 D HA -0.173 4.529 4.640 0.104 0.000 0.199 42 D C 2.306 178.680 176.300 0.124 0.000 0.984 42 D CA 1.073 55.204 54.000 0.219 0.000 0.834 42 D CB 0.043 41.002 40.800 0.265 0.000 0.955 42 D HN 0.326 nan 8.370 nan 0.000 0.465 43 R N -0.701 119.837 120.500 0.063 0.000 2.148 43 R HA -0.034 4.368 4.340 0.104 0.000 0.227 43 R C 2.493 178.806 176.300 0.022 0.000 1.103 43 R CA 0.837 56.929 56.100 -0.013 0.000 0.983 43 R CB -0.360 29.938 30.300 -0.005 0.000 0.874 43 R HN 0.281 nan 8.270 nan 0.000 0.451 44 c N -0.427 118.240 118.600 0.110 0.000 2.429 44 c HA -0.129 4.503 4.570 0.104 0.000 0.277 44 c C 2.778 177.018 174.090 0.250 0.000 1.262 44 c CA 0.355 56.803 56.329 0.198 0.000 1.733 44 c CB -0.665 42.076 42.510 0.385 0.000 2.010 44 c HN 0.622 nan 8.230 nan 0.000 0.483 45 c N -0.258 118.514 118.600 0.288 0.000 2.446 45 c HA -0.104 4.528 4.570 0.104 0.000 0.279 45 c C 2.712 176.912 174.090 0.184 0.000 1.366 45 c CA 0.824 57.343 56.329 0.318 0.000 1.763 45 c CB -1.562 41.155 42.510 0.346 0.000 1.929 45 c HN 0.692 nan 8.230 nan 0.000 0.509 46 Q N 0.851 120.629 119.800 -0.037 0.000 2.046 46 Q HA -0.149 4.253 4.340 0.104 0.000 0.200 46 Q C 2.200 178.111 176.000 -0.149 0.000 0.975 46 Q CA 1.688 57.271 55.803 -0.368 0.000 0.836 46 Q CB -0.023 28.193 28.738 -0.870 0.000 0.896 46 Q HN 0.498 nan 8.270 nan 0.000 0.428 47 V N 0.905 120.770 119.914 -0.082 0.000 2.343 47 V HA -0.284 3.898 4.120 0.104 0.000 0.247 47 V C 2.449 178.522 176.094 -0.035 0.000 1.051 47 V CA 2.188 64.458 62.300 -0.050 0.000 1.036 47 V CB -0.882 30.926 31.823 -0.025 0.000 0.654 47 V HN 0.573 nan 8.190 nan 0.000 0.451 48 H N 0.011 119.010 119.070 -0.119 0.000 2.353 48 H HA -0.166 4.461 4.556 0.118 0.000 0.300 48 H C 2.103 177.258 175.328 -0.288 0.000 1.090 48 H CA 1.895 57.797 56.048 -0.243 0.000 1.327 48 H CB 0.090 29.687 29.762 -0.276 0.000 1.383 48 H HN 0.427 nan 8.280 nan 0.000 0.508 49 D N 0.405 120.718 120.400 -0.145 0.000 2.117 49 D HA -0.132 4.570 4.640 0.104 0.000 0.197 49 D C 1.906 178.169 176.300 -0.061 0.000 0.987 49 D CA 0.691 54.623 54.000 -0.113 0.000 0.829 49 D CB -0.308 40.568 40.800 0.126 0.000 0.961 49 D HN 0.388 nan 8.370 nan 0.000 0.460 50 N N 0.333 119.009 118.700 -0.040 0.000 2.188 50 N HA -0.116 4.686 4.740 0.104 0.000 0.184 50 N C 1.925 177.420 175.510 -0.025 0.000 1.018 50 N CA 0.383 53.423 53.050 -0.016 0.000 0.858 50 N CB -0.810 37.661 38.487 -0.027 0.000 0.989 50 N HN 0.210 nan 8.380 nan 0.000 0.426 51 c N 0.277 118.835 118.600 -0.070 0.000 2.425 51 c HA -0.101 4.531 4.570 0.104 0.000 0.277 51 c C 2.392 176.501 174.090 0.032 0.000 1.280 51 c CA 0.376 56.676 56.329 -0.049 0.000 1.744 51 c CB -1.340 41.111 42.510 -0.098 0.000 1.989 51 c HN 0.351 nan 8.230 nan 0.000 0.491 52 Y N 1.724 121.880 120.300 -0.240 0.000 2.200 52 Y HA -0.061 4.543 4.550 0.090 0.000 0.290 52 Y C 2.494 178.332 175.900 -0.103 0.000 1.137 52 Y CA 1.560 59.536 58.100 -0.207 0.000 1.163 52 Y CB -0.952 37.353 38.460 -0.259 0.000 0.988 52 Y HN 0.411 nan 8.280 nan 0.000 0.518 53 N N -0.183 118.573 118.700 0.093 0.000 2.166 53 N HA -0.154 4.648 4.740 0.104 0.000 0.186 53 N C 1.776 177.301 175.510 0.025 0.000 1.019 53 N CA 1.021 54.103 53.050 0.053 0.000 0.856 53 N CB -0.248 38.268 38.487 0.049 0.000 0.993 53 N HN 0.372 nan 8.380 nan 0.000 0.426 54 Q N 0.521 120.330 119.800 0.015 0.000 2.079 54 Q HA 0.090 4.492 4.340 0.104 0.000 0.200 54 Q C 2.006 178.000 176.000 -0.010 0.000 0.974 54 Q CA 1.054 56.858 55.803 0.001 0.000 0.840 54 Q CB -0.453 28.282 28.738 -0.006 0.000 0.898 54 Q HN 0.363 nan 8.270 nan 0.000 0.430 55 A N 1.036 123.844 122.820 -0.020 0.000 1.972 55 A HA -0.193 4.190 4.320 0.104 0.000 0.219 55 A C 1.933 179.490 177.584 -0.045 0.000 1.169 55 A CA 1.202 53.212 52.037 -0.045 0.000 0.635 55 A CB -0.402 18.545 19.000 -0.088 0.000 0.810 55 A HN 0.402 nan 8.150 nan 0.000 0.446 56 Q N -0.362 119.418 119.800 -0.035 0.000 2.437 56 Q HA -0.128 4.274 4.340 0.104 0.000 0.210 56 Q C 1.269 177.264 176.000 -0.008 0.000 0.972 56 Q CA 1.038 56.828 55.803 -0.021 0.000 0.903 56 Q CB -0.112 28.625 28.738 -0.002 0.000 0.967 56 Q HN 0.763 nan 8.270 nan 0.000 0.486 57 E N 0.508 120.703 120.200 -0.007 0.000 2.358 57 E HA -0.015 4.398 4.350 0.104 0.000 0.195 57 E C 0.171 176.768 176.600 -0.006 0.000 1.010 57 E CA 0.144 56.542 56.400 -0.003 0.000 0.856 57 E CB 0.176 29.875 29.700 -0.002 0.000 0.795 57 E HN 0.350 nan 8.360 nan 0.000 0.504 58 I N 2.259 122.822 120.570 -0.011 0.000 2.496 58 I HA -0.014 4.219 4.170 0.104 0.000 0.285 58 I C 0.385 176.498 176.117 -0.008 0.000 1.080 58 I CA -0.218 61.076 61.300 -0.011 0.000 1.404 58 I CB 0.998 38.989 38.000 -0.015 0.000 1.403 58 I HN -0.147 nan 8.210 nan 0.000 0.539 59 T N 5.580 120.131 114.554 -0.006 0.000 2.822 59 T HA 0.077 4.490 4.350 0.104 0.000 0.288 59 T C 1.144 175.841 174.700 -0.005 0.000 0.991 59 T CA 0.995 63.092 62.100 -0.005 0.000 1.176 59 T CB 0.244 69.110 68.868 -0.005 0.000 0.951 59 T HN 1.092 nan 8.240 nan 0.000 0.526 60 G N 2.183 110.980 108.800 -0.005 0.000 2.168 60 G HA2 -0.276 3.747 3.960 0.104 0.000 0.257 60 G HA3 -0.276 3.747 3.960 0.104 0.000 0.257 60 G C 0.449 175.349 174.900 0.000 0.000 0.997 60 G CA 0.002 45.099 45.100 -0.005 0.000 0.708 60 G HN 0.933 nan 8.290 nan 0.000 0.520 61 c N 1.229 119.827 118.600 -0.003 0.000 2.265 61 c HA 0.756 5.388 4.570 0.104 0.000 0.332 61 c C 0.814 174.900 174.090 -0.007 0.000 1.248 61 c CA -0.907 55.417 56.329 -0.008 0.000 1.727 61 c CB -0.386 42.110 42.510 -0.023 0.000 2.348 61 c HN 0.424 nan 8.230 nan 0.000 0.519 62 R N 6.031 126.542 120.500 0.018 0.000 2.352 62 R HA 0.248 4.650 4.340 0.104 0.000 0.304 62 R C -2.071 174.222 176.300 -0.012 0.000 1.104 62 R CA -1.335 54.805 56.100 0.067 0.000 0.991 62 R CB 1.184 31.602 30.300 0.197 0.000 1.140 62 R HN 0.486 nan 8.270 nan 0.000 0.540 63 P HA -0.280 nan 4.420 nan 0.000 0.217 63 P C 0.748 177.759 177.300 -0.482 0.000 1.158 63 P CA 1.338 64.087 63.100 -0.585 0.000 0.887 63 P CB 0.311 31.233 31.700 -1.297 0.000 0.792 64 K N -1.992 118.182 120.400 -0.377 0.000 2.209 64 K HA -0.112 4.270 4.320 0.104 0.000 0.204 64 K C 1.859 178.070 176.600 -0.649 0.000 1.048 64 K CA 1.117 57.091 56.287 -0.522 0.000 0.940 64 K CB -0.505 31.457 32.500 -0.895 0.000 0.729 64 K HN 0.409 nan 8.250 nan 0.000 0.451 65 W N 1.173 122.434 121.300 -0.065 0.000 2.975 65 W HA 0.142 4.863 4.660 0.103 0.000 0.316 65 W C 0.455 176.934 176.519 -0.067 0.000 1.131 65 W CA -0.740 56.574 57.345 -0.051 0.000 1.624 65 W CB 0.254 29.691 29.460 -0.038 0.000 1.038 65 W HN -0.121 nan 8.180 nan 0.000 0.571 66 K N 1.962 122.412 120.400 0.084 0.000 2.412 66 K HA 0.084 4.466 4.320 0.104 0.000 0.284 66 K C -0.099 176.478 176.600 -0.039 0.000 1.046 66 K CA 0.788 57.102 56.287 0.044 0.000 0.999 66 K CB 0.562 33.085 32.500 0.038 0.000 0.941 66 K HN -0.308 nan 8.250 nan 0.000 0.474 67 T N 6.174 120.707 114.554 -0.036 0.000 2.749 67 T HA 0.287 4.699 4.350 0.104 0.000 0.295 67 T C -0.714 173.958 174.700 -0.046 0.000 0.936 67 T CA -0.224 61.799 62.100 -0.129 0.000 1.060 67 T CB -0.157 68.685 68.868 -0.044 0.000 0.904 67 T HN 0.478 nan 8.240 nan 0.000 0.500 68 Y N 0.222 120.564 120.300 0.071 0.000 2.650 68 Y HA 0.804 5.415 4.550 0.101 0.000 0.331 68 Y C 0.068 176.063 175.900 0.158 0.000 1.082 68 Y CA -1.686 56.461 58.100 0.077 0.000 1.171 68 Y CB 0.269 38.749 38.460 0.034 0.000 1.326 68 Y HN 0.321 nan 8.280 nan 0.000 0.513 69 T N 2.628 117.439 114.554 0.428 0.000 2.770 69 T HA 0.525 4.938 4.350 0.104 0.000 0.283 69 T C -1.414 173.530 174.700 0.406 0.000 0.988 69 T CA -0.502 61.800 62.100 0.338 0.000 0.957 69 T CB 0.093 69.057 68.868 0.160 0.000 0.930 69 T HN 0.706 nan 8.240 nan 0.000 0.443 70 Y N 0.769 121.178 120.300 0.183 0.000 2.689 70 Y HA 0.779 5.395 4.550 0.110 0.000 0.333 70 Y C -1.131 174.813 175.900 0.073 0.000 1.190 70 Y CA -1.565 56.607 58.100 0.119 0.000 1.063 70 Y CB 1.609 40.169 38.460 0.167 0.000 1.294 70 Y HN 0.585 nan 8.280 nan 0.000 0.466 71 Q N 0.898 120.650 119.800 -0.080 0.000 2.345 71 Q HA 0.617 5.019 4.340 0.104 0.000 0.275 71 Q C -2.076 173.896 176.000 -0.046 0.000 1.063 71 Q CA -0.850 54.835 55.803 -0.197 0.000 0.819 71 Q CB 2.522 31.206 28.738 -0.091 0.000 1.356 71 Q HN 1.096 nan 8.270 nan 0.000 0.418 72 c N 3.255 121.802 118.600 -0.089 0.000 2.437 72 c HA 0.838 5.470 4.570 0.104 0.000 0.307 72 c C -1.248 172.827 174.090 -0.025 0.000 1.093 72 c CA 0.085 56.413 56.329 -0.002 0.000 1.463 72 c CB -0.368 42.167 42.510 0.041 0.000 1.926 72 c HN 0.765 nan 8.230 nan 0.000 0.420 73 T N 3.713 118.259 114.554 -0.014 0.000 2.952 73 T HA 0.460 4.872 4.350 0.104 0.000 0.305 73 T C -0.551 174.145 174.700 -0.007 0.000 1.064 73 T CA -0.482 61.609 62.100 -0.016 0.000 1.008 73 T CB 1.488 70.344 68.868 -0.021 0.000 1.078 73 T HN 0.697 nan 8.240 nan 0.000 0.459 74 Q N 1.100 120.896 119.800 -0.006 0.000 2.431 74 Q HA -0.237 4.165 4.340 0.104 0.000 0.344 74 Q C 1.199 177.198 176.000 -0.001 0.000 1.384 74 Q CA 0.937 56.738 55.803 -0.004 0.000 0.984 74 Q CB -1.956 26.779 28.738 -0.004 0.000 1.204 74 Q HN 1.586 nan 8.270 nan 0.000 0.392 75 G N -1.159 107.641 108.800 0.000 0.000 2.168 75 G HA2 -0.329 3.694 3.960 0.104 0.000 0.263 75 G HA3 -0.329 3.694 3.960 0.104 0.000 0.263 75 G C 0.133 175.033 174.900 0.001 0.000 0.977 75 G CA 0.541 45.642 45.100 0.001 0.000 0.659 75 G HN 0.421 nan 8.290 nan 0.000 0.533 76 T N 0.652 115.208 114.554 0.003 0.000 2.807 76 T HA 0.629 5.042 4.350 0.104 0.000 0.279 76 T C -0.169 174.540 174.700 0.016 0.000 0.993 76 T CA -0.467 61.636 62.100 0.005 0.000 0.970 76 T CB 2.006 70.875 68.868 0.002 0.000 0.950 76 T HN 0.282 nan 8.240 nan 0.000 0.441 77 L N 3.359 124.594 121.223 0.020 0.000 2.296 77 L HA 0.612 5.015 4.340 0.104 0.000 0.286 77 L C -0.444 176.452 176.870 0.044 0.000 1.023 77 L CA -0.309 54.560 54.840 0.049 0.000 0.812 77 L CB 1.395 43.474 42.059 0.033 0.000 1.223 77 L HN 0.681 nan 8.230 nan 0.000 0.421 78 T N 1.975 116.575 114.554 0.075 0.000 2.912 78 T HA 0.312 4.725 4.350 0.104 0.000 0.299 78 T C -0.853 173.901 174.700 0.089 0.000 1.052 78 T CA -0.380 61.751 62.100 0.052 0.000 0.996 78 T CB 1.478 70.363 68.868 0.030 0.000 1.070 78 T HN 0.467 nan 8.240 nan 0.000 0.465 79 c N 3.562 122.184 118.600 0.038 0.000 2.307 79 c HA 0.465 5.097 4.570 0.104 0.000 0.340 79 c C 0.837 174.949 174.090 0.037 0.000 1.275 79 c CA -0.984 55.365 56.329 0.034 0.000 1.811 79 c CB -0.292 42.177 42.510 -0.068 0.000 2.372 79 c HN 0.793 nan 8.230 nan 0.000 0.531 80 K N 1.638 122.077 120.400 0.066 0.000 2.168 80 K HA 0.322 4.705 4.320 0.104 0.000 0.258 80 K C 1.229 177.848 176.600 0.032 0.000 1.010 80 K CA -0.097 56.217 56.287 0.044 0.000 0.929 80 K CB 0.584 33.115 32.500 0.052 0.000 0.998 80 K HN 0.893 nan 8.250 nan 0.000 0.479 81 G N 0.940 109.753 108.800 0.021 0.000 3.061 81 G HA2 -0.138 3.885 3.960 0.104 0.000 0.208 81 G HA3 -0.138 3.885 3.960 0.104 0.000 0.208 81 G C 0.917 175.829 174.900 0.021 0.000 1.175 81 G CA -0.004 45.105 45.100 0.015 0.000 0.812 81 G HN 0.484 nan 8.290 nan 0.000 0.523 82 R N 0.653 121.172 120.500 0.032 0.000 2.480 82 R HA 0.120 4.522 4.340 0.104 0.000 0.277 82 R C -0.736 175.592 176.300 0.047 0.000 1.008 82 R CA -0.240 55.881 56.100 0.035 0.000 1.090 82 R CB -0.310 30.010 30.300 0.034 0.000 1.234 82 R HN 0.123 nan 8.270 nan 0.000 0.549 83 N N 1.673 120.400 118.700 0.046 0.000 2.405 83 N HA 0.072 4.875 4.740 0.104 0.000 0.299 83 N C -0.614 174.915 175.510 0.032 0.000 1.075 83 N CA -0.507 52.575 53.050 0.053 0.000 0.884 83 N CB 1.568 40.089 38.487 0.057 0.000 1.194 83 N HN 0.320 nan 8.380 nan 0.000 0.491 84 N N -0.719 118.001 118.700 0.034 0.000 2.364 84 N HA 0.052 4.854 4.740 0.104 0.000 0.264 84 N C 1.047 176.564 175.510 0.012 0.000 1.263 84 N CA -0.383 52.679 53.050 0.020 0.000 0.959 84 N CB 0.033 38.532 38.487 0.020 0.000 1.204 84 N HN 0.319 nan 8.380 nan 0.000 0.550 85 S N -1.055 114.648 115.700 0.004 0.000 2.374 85 S HA -0.234 4.298 4.470 0.104 0.000 0.227 85 S C 1.978 176.573 174.600 -0.008 0.000 1.037 85 S CA 1.410 59.608 58.200 -0.004 0.000 1.024 85 S CB -0.815 62.381 63.200 -0.006 0.000 0.861 85 S HN 0.670 nan 8.310 nan 0.000 0.456 86 c N 1.254 119.853 118.600 -0.001 0.000 2.453 86 c HA 0.200 4.832 4.570 0.104 0.000 0.277 86 c C 2.960 177.053 174.090 0.005 0.000 1.262 86 c CA 1.039 57.365 56.329 -0.006 0.000 1.718 86 c CB -1.746 40.764 42.510 0.001 0.000 2.031 86 c HN 0.661 nan 8.230 nan 0.000 0.480 87 A N 0.565 123.406 122.820 0.036 0.000 1.902 87 A HA 0.118 4.501 4.320 0.104 0.000 0.217 87 A C 2.505 180.101 177.584 0.019 0.000 1.181 87 A CA 2.269 54.359 52.037 0.088 0.000 0.623 87 A CB -1.216 17.857 19.000 0.121 0.000 0.818 87 A HN 0.911 nan 8.150 nan 0.000 0.443 88 A N -1.145 121.669 122.820 -0.010 0.000 1.933 88 A HA -0.074 4.308 4.320 0.104 0.000 0.218 88 A C 2.309 179.839 177.584 -0.089 0.000 1.175 88 A CA 2.289 54.295 52.037 -0.051 0.000 0.628 88 A CB -1.179 17.804 19.000 -0.029 0.000 0.814 88 A HN 0.427 nan 8.150 nan 0.000 0.444 89 T N -0.791 113.722 114.554 -0.067 0.000 2.737 89 T HA -0.132 4.280 4.350 0.104 0.000 0.265 89 T C 2.223 176.862 174.700 -0.102 0.000 1.038 89 T CA 2.129 64.185 62.100 -0.074 0.000 1.144 89 T CB -0.522 68.314 68.868 -0.053 0.000 0.866 89 T HN 0.714 nan 8.240 nan 0.000 0.434 90 T N 0.134 114.623 114.554 -0.109 0.000 2.821 90 T HA -0.123 4.289 4.350 0.104 0.000 0.267 90 T C 2.327 176.873 174.700 -0.257 0.000 1.046 90 T CA 1.502 63.529 62.100 -0.121 0.000 1.139 90 T CB -0.999 67.809 68.868 -0.100 0.000 0.871 90 T HN 0.477 nan 8.240 nan 0.000 0.454 91 c N 1.044 119.335 118.600 -0.515 0.000 2.429 91 c HA -0.044 4.589 4.570 0.104 0.000 0.277 91 c C 2.454 176.256 174.090 -0.480 0.000 1.262 91 c CA 1.530 57.257 56.329 -1.003 0.000 1.733 91 c CB -1.553 40.418 42.510 -0.898 0.000 2.010 91 c HN 0.716 nan 8.230 nan 0.000 0.483 92 D N -0.656 119.579 120.400 -0.274 0.000 2.117 92 D HA -0.103 4.600 4.640 0.104 0.000 0.198 92 D C 2.236 178.455 176.300 -0.135 0.000 0.982 92 D CA 1.525 55.423 54.000 -0.169 0.000 0.828 92 D CB -0.218 40.514 40.800 -0.114 0.000 0.967 92 D HN 0.576 nan 8.370 nan 0.000 0.464 93 c N 0.545 119.080 118.600 -0.108 0.000 2.413 93 c HA -0.135 4.497 4.570 0.104 0.000 0.277 93 c C 2.233 176.299 174.090 -0.040 0.000 1.228 93 c CA 0.713 57.008 56.329 -0.056 0.000 1.731 93 c CB -0.831 41.677 42.510 -0.004 0.000 2.042 93 c HN 0.416 nan 8.230 nan 0.000 0.468 94 D N -0.045 120.293 120.400 -0.103 0.000 2.097 94 D HA -0.124 4.579 4.640 0.104 0.000 0.195 94 D C 2.295 178.517 176.300 -0.130 0.000 0.989 94 D CA 1.018 54.899 54.000 -0.199 0.000 0.827 94 D CB -0.544 40.181 40.800 -0.126 0.000 0.966 94 D HN 0.483 nan 8.370 nan 0.000 0.456 95 R N 0.436 120.838 120.500 -0.164 0.000 2.073 95 R HA -0.075 4.327 4.340 0.104 0.000 0.234 95 R C 2.379 178.600 176.300 -0.131 0.000 1.134 95 R CA 0.889 56.909 56.100 -0.134 0.000 0.952 95 R CB -0.341 29.882 30.300 -0.128 0.000 0.850 95 R HN 0.180 nan 8.270 nan 0.000 0.433 96 L N 0.192 121.340 121.223 -0.124 0.000 2.131 96 L HA -0.117 4.285 4.340 0.104 0.000 0.210 96 L C 2.693 179.462 176.870 -0.169 0.000 1.092 96 L CA 1.206 55.979 54.840 -0.113 0.000 0.759 96 L CB -0.513 41.497 42.059 -0.081 0.000 0.903 96 L HN 0.351 nan 8.230 nan 0.000 0.435 97 A N 0.017 122.687 122.820 -0.251 0.000 1.897 97 A HA -0.083 4.300 4.320 0.104 0.000 0.215 97 A C 2.553 179.631 177.584 -0.843 0.000 1.181 97 A CA 1.453 53.177 52.037 -0.522 0.000 0.620 97 A CB -0.597 17.976 19.000 -0.712 0.000 0.821 97 A HN 0.367 nan 8.150 nan 0.000 0.443 98 A N 0.048 122.539 122.820 -0.548 0.000 1.902 98 A HA -0.095 4.288 4.320 0.104 0.000 0.217 98 A C 2.108 179.522 177.584 -0.284 0.000 1.181 98 A CA 1.564 53.305 52.037 -0.493 0.000 0.623 98 A CB -0.605 18.235 19.000 -0.265 0.000 0.818 98 A HN 0.499 nan 8.150 nan 0.000 0.443 99 I N -1.166 119.290 120.570 -0.189 0.000 2.252 99 I HA -0.273 3.959 4.170 0.104 0.000 0.245 99 I C 2.670 178.756 176.117 -0.050 0.000 1.102 99 I CA 1.096 62.340 61.300 -0.093 0.000 1.385 99 I CB -0.431 37.527 38.000 -0.070 0.000 1.064 99 I HN 0.532 nan 8.210 nan 0.000 0.414 100 c N 0.863 119.423 118.600 -0.068 0.000 2.429 100 c HA -0.205 4.428 4.570 0.104 0.000 0.277 100 c C 2.831 177.029 174.090 0.180 0.000 1.262 100 c CA 0.651 57.004 56.329 0.039 0.000 1.733 100 c CB -1.037 41.497 42.510 0.041 0.000 2.010 100 c HN 0.422 nan 8.230 nan 0.000 0.483 101 F N 1.741 121.621 119.950 -0.117 0.000 2.161 101 F HA -0.032 4.550 4.527 0.092 0.000 0.300 101 F C 2.599 178.355 175.800 -0.074 0.000 1.089 101 F CA 1.182 59.083 58.000 -0.166 0.000 1.282 101 F CB -1.599 37.096 39.000 -0.508 0.000 1.010 101 F HN 0.313 nan 8.300 nan 0.000 0.485 102 A N -0.349 122.540 122.820 0.114 0.000 2.015 102 A HA 0.068 4.450 4.320 0.104 0.000 0.219 102 A C 2.426 180.056 177.584 0.078 0.000 1.163 102 A CA 1.561 53.643 52.037 0.076 0.000 0.646 102 A CB -1.195 17.820 19.000 0.026 0.000 0.806 102 A HN 0.371 nan 8.150 nan 0.000 0.448 103 G N -1.599 107.247 108.800 0.077 0.000 3.126 103 G HA2 0.463 4.486 3.960 0.104 0.000 0.224 103 G HA3 0.463 4.486 3.960 0.104 0.000 0.224 103 G C 0.395 175.339 174.900 0.073 0.000 1.142 103 G CA 0.659 45.797 45.100 0.063 0.000 0.759 103 G HN 0.717 nan 8.290 nan 0.000 0.550 104 A N 0.854 123.733 122.820 0.097 0.000 2.305 104 A HA 0.758 5.141 4.320 0.104 0.000 0.322 104 A C -2.529 175.111 177.584 0.093 0.000 1.187 104 A CA -1.282 50.806 52.037 0.086 0.000 0.825 104 A CB 0.936 19.986 19.000 0.084 0.000 1.164 104 A HN 0.093 nan 8.150 nan 0.000 0.498 105 P HA 0.187 nan 4.420 nan 0.000 0.271 105 P C -1.264 176.095 177.300 0.098 0.000 1.216 105 P CA 0.343 63.497 63.100 0.090 0.000 0.776 105 P CB 0.174 31.916 31.700 0.069 0.000 0.881 106 Y N 3.076 123.380 120.300 0.006 0.000 2.353 106 Y HA 0.360 4.973 4.550 0.105 0.000 0.340 106 Y C -0.029 175.914 175.900 0.071 0.000 0.972 106 Y CA -0.822 57.265 58.100 -0.021 0.000 1.157 106 Y CB 0.580 38.971 38.460 -0.114 0.000 1.157 106 Y HN 0.240 nan 8.280 nan 0.000 0.495 107 N N 5.023 123.721 118.700 -0.004 0.000 2.485 107 N HA 0.104 4.906 4.740 0.104 0.000 0.243 107 N C 0.293 175.831 175.510 0.046 0.000 0.987 107 N CA -0.215 52.874 53.050 0.066 0.000 0.940 107 N CB 0.601 39.109 38.487 0.035 0.000 1.122 107 N HN 0.715 nan 8.380 nan 0.000 0.509 108 D N 1.530 122.037 120.400 0.179 0.000 2.271 108 D HA -0.141 4.561 4.640 0.104 0.000 0.207 108 D C 0.588 176.937 176.300 0.081 0.000 0.983 108 D CA 1.252 55.372 54.000 0.200 0.000 0.878 108 D CB 0.213 41.099 40.800 0.144 0.000 0.920 108 D HN 0.507 nan 8.370 nan 0.000 0.479 109 T N 0.251 114.809 114.554 0.006 0.000 3.148 109 T HA -0.004 4.408 4.350 0.104 0.000 0.253 109 T C 1.149 175.770 174.700 -0.132 0.000 1.134 109 T CA 0.251 62.329 62.100 -0.037 0.000 1.051 109 T CB 0.099 68.950 68.868 -0.029 0.000 0.959 109 T HN 0.036 nan 8.240 nan 0.000 0.525 110 N N 0.232 118.765 118.700 -0.278 0.000 2.205 110 N HA 0.115 4.918 4.740 0.104 0.000 0.201 110 N C -0.455 174.619 175.510 -0.728 0.000 1.128 110 N CA -0.171 52.531 53.050 -0.580 0.000 0.867 110 N CB 0.313 38.273 38.487 -0.878 0.000 0.996 110 N HN 0.427 nan 8.380 nan 0.000 0.503 111 Y N 2.250 122.277 120.300 -0.455 0.000 2.319 111 Y HA 0.163 4.775 4.550 0.104 0.000 0.328 111 Y C 0.712 176.530 175.900 -0.137 0.000 1.133 111 Y CA -0.652 57.326 58.100 -0.203 0.000 1.265 111 Y CB 0.324 38.810 38.460 0.044 0.000 1.218 111 Y HN 0.133 nan 8.280 nan 0.000 0.508 112 N N 3.880 122.100 118.700 -0.801 0.000 2.688 112 N HA -0.243 4.560 4.740 0.104 0.000 0.258 112 N C -1.012 174.321 175.510 -0.295 0.000 1.016 112 N CA 1.103 53.798 53.050 -0.591 0.000 0.747 112 N CB -1.247 36.832 38.487 -0.680 0.000 0.895 112 N HN 0.713 nan 8.380 nan 0.000 0.543 113 I N -3.398 117.021 120.570 -0.251 0.000 2.834 113 I HA 0.414 4.647 4.170 0.104 0.000 0.305 113 I C 0.558 176.593 176.117 -0.136 0.000 1.008 113 I CA -0.792 60.403 61.300 -0.175 0.000 1.273 113 I CB 0.747 38.640 38.000 -0.178 0.000 1.432 113 I HN 0.013 nan 8.210 nan 0.000 0.557 114 D N 3.484 123.823 120.400 -0.102 0.000 2.383 114 D HA 0.174 4.877 4.640 0.104 0.000 0.245 114 D C 1.000 177.254 176.300 -0.077 0.000 1.263 114 D CA 0.087 54.039 54.000 -0.080 0.000 0.936 114 D CB 0.500 41.263 40.800 -0.062 0.000 1.053 114 D HN 0.610 nan 8.370 nan 0.000 0.507 115 L N 3.342 124.517 121.223 -0.081 0.000 2.012 115 L HA -0.179 4.223 4.340 0.104 0.000 0.210 115 L C 2.451 179.283 176.870 -0.065 0.000 1.073 115 L CA 1.094 55.886 54.840 -0.081 0.000 0.748 115 L CB -0.381 41.630 42.059 -0.080 0.000 0.891 115 L HN 0.356 nan 8.230 nan 0.000 0.431 116 K N 0.258 120.628 120.400 -0.051 0.000 2.147 116 K HA -0.149 4.233 4.320 0.104 0.000 0.205 116 K C 1.954 178.532 176.600 -0.036 0.000 1.049 116 K CA 1.291 57.555 56.287 -0.039 0.000 0.936 116 K CB 0.019 32.501 32.500 -0.031 0.000 0.722 116 K HN 0.321 nan 8.250 nan 0.000 0.446 117 A N 0.187 122.983 122.820 -0.039 0.000 2.063 117 A HA 0.119 4.502 4.320 0.104 0.000 0.211 117 A C 1.675 179.237 177.584 -0.035 0.000 1.177 117 A CA 0.250 52.267 52.037 -0.034 0.000 0.759 117 A CB 0.175 19.155 19.000 -0.033 0.000 0.857 117 A HN 0.160 nan 8.150 nan 0.000 0.468 118 R N -1.745 118.728 120.500 -0.045 0.000 2.446 118 R HA 0.161 4.563 4.340 0.104 0.000 0.254 118 R C -0.311 175.963 176.300 -0.044 0.000 0.918 118 R CA 0.250 56.324 56.100 -0.044 0.000 1.069 118 R CB 0.425 30.692 30.300 -0.055 0.000 1.194 118 R HN 0.436 nan 8.270 nan 0.000 0.534 119 c N 1.594 120.162 118.600 -0.054 0.000 2.557 119 c HA 0.352 4.984 4.570 0.104 0.000 0.281 119 c C 0.499 174.558 174.090 -0.052 0.000 1.490 119 c CA -0.614 55.676 56.329 -0.066 0.000 1.771 119 c CB -0.782 41.657 42.510 -0.118 0.000 2.887 119 c HN 0.340 nan 8.230 nan 0.000 0.527 120 Q N 0.000 119.783 119.800 -0.029 0.000 2.315 120 Q HA 0.000 4.402 4.340 0.104 0.000 0.214 120 Q CA 0.000 55.793 55.803 -0.017 0.000 1.022 120 Q CB 0.000 28.730 28.738 -0.014 0.000 1.108 120 Q HN 0.000 nan 8.270 nan 0.000 0.481