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 1u4j_1_A DATA FIRST_RESID 1 DATA SEQUENCE NLKQFKNMIQ cAGTXXRTWT SYIGYGcYcG YGGSGTPVDE LDRccYTHDH DATA SEQUENCE cYNKAANIPG cNPLIKTYSY TcTKPNITcN DTSDScARFI cDcDRTAAIc DATA SEQUENCE FASAPYNINN IMISASTScQ 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 0.000 175.505 175.510 -0.008 0.000 1.280 1 N CA 0.000 52.950 53.050 -0.166 0.000 0.885 1 N CB 0.000 38.395 38.487 -0.153 0.000 1.341 2 L N 0.321 121.585 121.223 0.068 0.000 2.043 2 L HA -0.025 4.318 4.340 0.006 0.000 0.212 2 L C 2.160 179.041 176.870 0.019 0.000 1.075 2 L CA 1.932 56.855 54.840 0.139 0.000 0.752 2 L CB -0.604 41.513 42.059 0.097 0.000 0.891 2 L HN 0.813 nan 8.230 nan 0.000 0.432 3 K N -0.622 119.745 120.400 -0.055 0.000 2.097 3 K HA -0.186 4.138 4.320 0.006 0.000 0.206 3 K C 1.963 178.540 176.600 -0.038 0.000 1.049 3 K CA 1.577 57.809 56.287 -0.092 0.000 0.933 3 K CB -0.014 32.445 32.500 -0.067 0.000 0.717 3 K HN 0.554 nan 8.250 nan 0.000 0.442 4 Q N -0.755 119.031 119.800 -0.023 0.000 2.119 4 Q HA -0.133 4.210 4.340 0.006 0.000 0.201 4 Q C 1.963 177.984 176.000 0.034 0.000 0.972 4 Q CA 1.196 57.004 55.803 0.008 0.000 0.847 4 Q CB -0.227 28.385 28.738 -0.210 0.000 0.903 4 Q HN 0.217 nan 8.270 nan 0.000 0.433 5 F N 2.114 122.030 119.950 -0.056 0.000 2.134 5 F HA -0.169 4.362 4.527 0.007 0.000 0.299 5 F C 1.791 177.551 175.800 -0.067 0.000 1.097 5 F CA 1.452 59.426 58.000 -0.043 0.000 1.264 5 F CB -0.111 38.911 39.000 0.036 0.000 1.001 5 F HN -0.141 nan 8.300 nan 0.000 0.479 6 K N 0.161 120.419 120.400 -0.236 0.000 2.032 6 K HA -0.225 4.099 4.320 0.006 0.000 0.209 6 K C 1.847 178.379 176.600 -0.112 0.000 1.048 6 K CA 2.085 58.169 56.287 -0.340 0.000 0.927 6 K CB -0.450 31.707 32.500 -0.571 0.000 0.712 6 K HN 0.352 nan 8.250 nan 0.000 0.441 7 N N 0.309 118.996 118.700 -0.022 0.000 2.166 7 N HA -0.096 4.648 4.740 0.006 0.000 0.186 7 N C 1.800 177.369 175.510 0.097 0.000 1.019 7 N CA 1.059 54.162 53.050 0.089 0.000 0.856 7 N CB 0.016 38.612 38.487 0.181 0.000 0.993 7 N HN 0.114 nan 8.380 nan 0.000 0.426 8 M N 0.257 119.877 119.600 0.034 0.000 2.159 8 M HA -0.143 4.340 4.480 0.006 0.000 0.263 8 M C 1.809 178.095 176.300 -0.023 0.000 1.063 8 M CA 1.330 56.636 55.300 0.010 0.000 1.110 8 M CB -0.257 32.309 32.600 -0.058 0.000 1.374 8 M HN 0.210 nan 8.290 nan 0.000 0.411 9 I N 0.373 120.873 120.570 -0.117 0.000 2.163 9 I HA -0.350 3.824 4.170 0.006 0.000 0.243 9 I C 2.485 178.633 176.117 0.051 0.000 1.085 9 I CA 1.654 62.903 61.300 -0.085 0.000 1.347 9 I CB -0.435 37.488 38.000 -0.129 0.000 1.044 9 I HN 0.455 nan 8.210 nan 0.000 0.408 10 Q N -0.364 119.483 119.800 0.079 0.000 2.451 10 Q HA -0.109 4.235 4.340 0.006 0.000 0.206 10 Q C 2.299 178.345 176.000 0.077 0.000 0.947 10 Q CA 0.843 56.702 55.803 0.093 0.000 0.937 10 Q CB -0.443 28.358 28.738 0.104 0.000 1.025 10 Q HN 0.565 nan 8.270 nan 0.000 0.511 11 c N 0.770 119.417 118.600 0.080 0.000 2.489 11 c HA 0.157 4.731 4.570 0.006 0.000 0.279 11 c C 2.767 176.896 174.090 0.064 0.000 1.266 11 c CA 1.212 57.593 56.329 0.086 0.000 1.707 11 c CB -0.816 41.771 42.510 0.128 0.000 2.059 11 c HN 0.672 nan 8.230 nan 0.000 0.481 12 A N -0.424 122.428 122.820 0.052 0.000 2.072 12 A HA 0.467 4.791 4.320 0.006 0.000 0.216 12 A C 1.243 178.856 177.584 0.049 0.000 1.156 12 A CA 1.359 53.420 52.037 0.040 0.000 0.701 12 A CB -0.679 18.330 19.000 0.015 0.000 0.816 12 A HN 0.759 nan 8.150 nan 0.000 0.458 13 G N -2.225 106.614 108.800 0.066 0.000 3.140 13 G HA2 0.506 4.469 3.960 0.006 0.000 0.271 13 G HA3 0.506 4.469 3.960 0.006 0.000 0.271 13 G C -0.369 174.570 174.900 0.065 0.000 1.370 13 G CA 0.008 45.156 45.100 0.080 0.000 1.014 13 G HN 0.060 nan 8.290 nan 0.000 0.541 18 T N -2.079 112.472 114.554 -0.004 0.000 2.849 18 T HA 0.244 4.598 4.350 0.006 0.000 0.276 18 T C 1.399 176.205 174.700 0.176 0.000 0.971 18 T CA -0.689 61.472 62.100 0.101 0.000 0.949 18 T CB 0.602 69.478 68.868 0.014 0.000 1.093 18 T HN 0.813 nan 8.240 nan 0.000 0.545 19 W N 0.574 121.931 121.300 0.094 0.000 2.350 19 W HA -0.166 4.495 4.660 0.002 0.000 0.289 19 W C 1.556 178.142 176.519 0.112 0.000 1.215 19 W CA 1.912 59.344 57.345 0.145 0.000 1.236 19 W CB -2.189 27.271 29.460 0.000 0.000 1.130 19 W HN 0.833 nan 8.180 nan 0.000 0.541 20 T N -0.998 113.063 114.554 -0.822 0.000 2.897 20 T HA -0.219 4.135 4.350 0.006 0.000 0.271 20 T C 1.996 176.469 174.700 -0.379 0.000 1.084 20 T CA 1.931 63.541 62.100 -0.817 0.000 1.123 20 T CB -0.824 67.503 68.868 -0.901 0.000 0.865 20 T HN 0.226 nan 8.240 nan 0.000 0.496 21 S N 0.348 115.810 115.700 -0.396 0.000 2.447 21 S HA -0.012 4.462 4.470 0.006 0.000 0.233 21 S C 0.523 174.845 174.600 -0.463 0.000 1.006 21 S CA 0.177 58.061 58.200 -0.527 0.000 0.957 21 S CB -0.518 62.140 63.200 -0.903 0.000 0.773 21 S HN 0.780 nan 8.310 nan 0.000 0.507 22 Y N 0.386 120.675 120.300 -0.019 0.000 2.774 22 Y HA 0.503 5.056 4.550 0.006 0.000 0.305 22 Y C 1.072 177.022 175.900 0.082 0.000 1.067 22 Y CA -0.467 57.620 58.100 -0.022 0.000 1.304 22 Y CB -0.072 38.248 38.460 -0.232 0.000 1.209 22 Y HN 0.214 nan 8.280 nan 0.000 0.543 23 I N -0.609 120.054 120.570 0.156 0.000 2.703 23 I HA 0.106 4.279 4.170 0.006 0.000 0.259 23 I C 1.386 177.598 176.117 0.158 0.000 1.151 23 I CA 0.712 62.117 61.300 0.175 0.000 1.470 23 I CB 0.470 38.515 38.000 0.074 0.000 1.112 23 I HN 0.381 nan 8.210 nan 0.000 0.437 24 G N -0.198 108.680 108.800 0.129 0.000 4.566 24 G HA2 0.254 4.218 3.960 0.006 0.000 0.307 24 G HA3 0.254 4.218 3.960 0.006 0.000 0.307 24 G C -1.392 173.575 174.900 0.112 0.000 1.383 24 G CA -0.093 45.069 45.100 0.104 0.000 0.910 24 G HN 0.009 nan 8.290 nan 0.000 0.538 25 Y N 1.618 121.921 120.300 0.005 0.000 2.446 25 Y HA 0.578 5.131 4.550 0.006 0.000 0.345 25 Y C 0.936 176.819 175.900 -0.028 0.000 0.984 25 Y CA 0.447 58.513 58.100 -0.056 0.000 1.058 25 Y CB 1.812 40.213 38.460 -0.099 0.000 1.220 25 Y HN 0.915 nan 8.280 nan 0.000 0.455 26 G N 2.496 110.981 108.800 -0.526 0.000 2.574 26 G HA2 -0.333 3.631 3.960 0.006 0.000 0.295 26 G HA3 -0.333 3.631 3.960 0.006 0.000 0.295 26 G C 0.646 175.511 174.900 -0.059 0.000 1.300 26 G CA 0.162 45.116 45.100 -0.243 0.000 0.944 26 G HN 0.981 nan 8.290 nan 0.000 0.551 27 c N -1.398 117.212 118.600 0.017 0.000 2.673 27 c HA 0.430 5.003 4.570 0.006 0.000 0.264 27 c C 1.664 175.549 174.090 -0.342 0.000 1.304 27 c CA 1.127 57.382 56.329 -0.124 0.000 1.727 27 c CB -1.194 41.254 42.510 -0.104 0.000 1.932 27 c HN 0.502 nan 8.230 nan 0.000 0.563 28 Y N -1.575 118.800 120.300 0.125 0.000 2.448 28 Y HA 0.269 4.823 4.550 0.006 0.000 0.257 28 Y C 1.290 177.282 175.900 0.153 0.000 1.089 28 Y CA -0.566 57.620 58.100 0.142 0.000 1.245 28 Y CB -0.261 38.322 38.460 0.204 0.000 1.282 28 Y HN 0.106 nan 8.280 nan 0.000 0.529 29 c N 1.840 120.613 118.600 0.288 0.000 2.585 29 c HA 0.640 5.213 4.570 0.006 0.000 0.406 29 c C 1.275 175.503 174.090 0.230 0.000 1.312 29 c CA 0.617 57.104 56.329 0.263 0.000 1.924 29 c CB -0.430 42.240 42.510 0.267 0.000 2.578 29 c HN 0.867 nan 8.230 nan 0.000 0.580 30 G N 2.227 111.177 108.800 0.250 0.000 2.451 30 G HA2 -0.149 3.815 3.960 0.006 0.000 0.208 30 G HA3 -0.149 3.815 3.960 0.006 0.000 0.208 30 G C -0.807 174.235 174.900 0.237 0.000 1.248 30 G CA -0.387 44.867 45.100 0.257 0.000 0.989 30 G HN 0.772 nan 8.290 nan 0.000 0.559 31 Y N 2.336 122.714 120.300 0.129 0.000 2.397 31 Y HA 0.404 4.958 4.550 0.006 0.000 0.335 31 Y C 1.711 177.650 175.900 0.065 0.000 1.213 31 Y CA 2.179 60.339 58.100 0.101 0.000 1.391 31 Y CB 0.628 39.137 38.460 0.082 0.000 1.293 31 Y HN 2.217 nan 8.280 nan 0.000 0.557 32 G N 2.609 111.025 108.800 -0.640 0.000 2.596 32 G HA2 0.095 4.059 3.960 0.006 0.000 0.421 32 G HA3 0.095 4.059 3.960 0.006 0.000 0.421 32 G C 0.268 175.096 174.900 -0.121 0.000 1.364 32 G CA 0.422 45.319 45.100 -0.337 0.000 0.954 32 G HN 2.057 nan 8.290 nan 0.000 0.524 33 G N -3.115 105.600 108.800 -0.141 0.000 2.335 33 G HA2 0.617 4.580 3.960 0.006 0.000 0.592 33 G HA3 0.617 4.580 3.960 0.006 0.000 0.592 33 G C -0.472 174.158 174.900 -0.449 0.000 1.442 33 G CA 0.638 45.485 45.100 -0.423 0.000 0.976 33 G HN 2.712 nan 8.290 nan 0.000 0.652 34 S N -0.761 114.599 115.700 -0.567 0.000 2.625 34 S HA 1.089 5.563 4.470 0.006 0.000 0.271 34 S C 0.586 175.131 174.600 -0.093 0.000 1.161 34 S CA 0.439 58.546 58.200 -0.155 0.000 0.820 34 S CB 1.443 64.622 63.200 -0.036 0.000 1.137 34 S HN 3.129 nan 8.310 nan 0.000 0.470 35 G N 0.301 109.190 108.800 0.149 0.000 2.660 35 G HA2 0.072 4.035 3.960 0.006 0.000 0.215 35 G HA3 0.072 4.035 3.960 0.006 0.000 0.215 35 G C -0.536 174.539 174.900 0.291 0.000 1.345 35 G CA -0.367 44.825 45.100 0.154 0.000 0.877 35 G HN 1.417 nan 8.290 nan 0.000 0.549 36 T N 3.264 117.921 114.554 0.171 0.000 2.767 36 T HA 0.585 4.938 4.350 0.006 0.000 0.288 36 T C -2.325 172.457 174.700 0.137 0.000 0.963 36 T CA -0.556 61.601 62.100 0.095 0.000 1.019 36 T CB 1.660 70.541 68.868 0.021 0.000 0.923 36 T HN 0.487 nan 8.240 nan 0.000 0.468 37 P HA -0.005 nan 4.420 nan 0.000 0.260 37 P C 1.307 178.647 177.300 0.065 0.000 1.185 37 P CA -0.137 63.034 63.100 0.118 0.000 0.763 37 P CB 0.363 32.007 31.700 -0.094 0.000 0.776 38 V N 0.587 120.554 119.914 0.087 0.000 2.626 38 V HA -0.085 4.039 4.120 0.006 0.000 0.252 38 V C 0.573 176.691 176.094 0.040 0.000 1.067 38 V CA 1.811 64.132 62.300 0.035 0.000 1.081 38 V CB -1.123 30.694 31.823 -0.011 0.000 0.686 38 V HN 0.588 nan 8.190 nan 0.000 0.468 39 D N -2.488 117.959 120.400 0.079 0.000 2.779 39 D HA 0.142 4.785 4.640 0.006 0.000 0.331 39 D C 0.878 177.235 176.300 0.095 0.000 1.331 39 D CA -0.059 53.989 54.000 0.081 0.000 0.866 39 D CB 0.980 41.839 40.800 0.100 0.000 1.409 39 D HN 0.019 nan 8.370 nan 0.000 0.486 40 E N -0.883 119.368 120.200 0.085 0.000 2.049 40 E HA -0.223 4.131 4.350 0.006 0.000 0.198 40 E C 1.931 178.599 176.600 0.113 0.000 1.007 40 E CA 1.393 57.844 56.400 0.084 0.000 0.809 40 E CB -0.083 29.662 29.700 0.074 0.000 0.749 40 E HN 0.346 nan 8.360 nan 0.000 0.450 41 L N 1.629 122.917 121.223 0.108 0.000 2.012 41 L HA -0.217 4.127 4.340 0.006 0.000 0.210 41 L C 1.977 178.928 176.870 0.136 0.000 1.073 41 L CA 2.379 57.258 54.840 0.065 0.000 0.748 41 L CB -0.746 41.213 42.059 -0.167 0.000 0.891 41 L HN 0.169 nan 8.230 nan 0.000 0.431 42 D N -0.766 119.774 120.400 0.233 0.000 2.144 42 D HA -0.186 4.458 4.640 0.006 0.000 0.199 42 D C 2.319 178.766 176.300 0.245 0.000 0.984 42 D CA 1.100 55.278 54.000 0.296 0.000 0.834 42 D CB 0.021 40.997 40.800 0.292 0.000 0.955 42 D HN 0.329 nan 8.370 nan 0.000 0.465 43 R N -0.641 119.958 120.500 0.164 0.000 2.115 43 R HA -0.053 4.291 4.340 0.006 0.000 0.230 43 R C 2.548 178.974 176.300 0.210 0.000 1.111 43 R CA 0.963 57.140 56.100 0.128 0.000 0.976 43 R CB -0.406 29.927 30.300 0.055 0.000 0.870 43 R HN 0.294 nan 8.270 nan 0.000 0.445 44 c N -0.250 118.486 118.600 0.227 0.000 2.413 44 c HA -0.171 4.403 4.570 0.006 0.000 0.276 44 c C 2.890 177.178 174.090 0.331 0.000 1.236 44 c CA 0.394 56.886 56.329 0.271 0.000 1.735 44 c CB -0.835 41.932 42.510 0.429 0.000 2.031 44 c HN 0.621 nan 8.230 nan 0.000 0.474 45 c N -0.753 118.089 118.600 0.403 0.000 2.425 45 c HA -0.135 4.438 4.570 0.006 0.000 0.277 45 c C 2.533 176.786 174.090 0.272 0.000 1.280 45 c CA 1.094 57.652 56.329 0.382 0.000 1.744 45 c CB -1.667 41.055 42.510 0.353 0.000 1.989 45 c HN 0.721 nan 8.230 nan 0.000 0.491 46 Y N 2.051 122.400 120.300 0.082 0.000 2.128 46 Y HA -0.236 4.318 4.550 0.006 0.000 0.284 46 Y C 2.582 178.472 175.900 -0.017 0.000 1.154 46 Y CA 2.326 60.340 58.100 -0.143 0.000 1.149 46 Y CB -0.755 37.489 38.460 -0.359 0.000 0.976 46 Y HN 0.249 nan 8.280 nan 0.000 0.505 47 T N -0.188 114.430 114.554 0.106 0.000 2.746 47 T HA -0.230 4.124 4.350 0.006 0.000 0.267 47 T C 1.827 176.499 174.700 -0.046 0.000 1.039 47 T CA 1.621 63.743 62.100 0.036 0.000 1.142 47 T CB -0.615 68.307 68.868 0.091 0.000 0.866 47 T HN 0.583 nan 8.240 nan 0.000 0.444 48 H N 0.828 119.820 119.070 -0.131 0.000 2.352 48 H HA -0.127 4.433 4.556 0.006 0.000 0.299 48 H C 1.955 177.102 175.328 -0.302 0.000 1.097 48 H CA 1.857 57.744 56.048 -0.269 0.000 1.311 48 H CB -0.156 29.412 29.762 -0.324 0.000 1.377 48 H HN 0.303 nan 8.280 nan 0.000 0.504 49 D N -0.644 119.605 120.400 -0.251 0.000 2.104 49 D HA -0.145 4.499 4.640 0.006 0.000 0.194 49 D C 2.254 178.375 176.300 -0.299 0.000 0.994 49 D CA 1.097 54.913 54.000 -0.306 0.000 0.830 49 D CB -0.122 40.496 40.800 -0.303 0.000 0.959 49 D HN 0.442 nan 8.370 nan 0.000 0.452 50 H N -0.877 118.033 119.070 -0.267 0.000 2.389 50 H HA -0.058 4.502 4.556 0.007 0.000 0.299 50 H C 2.321 177.592 175.328 -0.096 0.000 1.081 50 H CA 0.766 56.690 56.048 -0.207 0.000 1.345 50 H CB -0.636 28.953 29.762 -0.290 0.000 1.393 50 H HN 0.275 nan 8.280 nan 0.000 0.520 51 c N 0.682 119.279 118.600 -0.005 0.000 2.432 51 c HA -0.190 4.384 4.570 0.006 0.000 0.277 51 c C 2.633 176.831 174.090 0.181 0.000 1.249 51 c CA 0.525 56.874 56.329 0.032 0.000 1.725 51 c CB -1.301 41.101 42.510 -0.181 0.000 2.028 51 c HN 0.447 nan 8.230 nan 0.000 0.477 52 Y N 1.230 121.392 120.300 -0.229 0.000 2.181 52 Y HA -0.113 4.441 4.550 0.005 0.000 0.288 52 Y C 2.584 178.444 175.900 -0.066 0.000 1.146 52 Y CA 1.629 59.624 58.100 -0.175 0.000 1.164 52 Y CB -1.109 37.182 38.460 -0.281 0.000 0.982 52 Y HN 0.471 nan 8.280 nan 0.000 0.515 53 N N 0.079 118.835 118.700 0.092 0.000 2.223 53 N HA -0.169 4.575 4.740 0.006 0.000 0.185 53 N C 1.540 177.069 175.510 0.032 0.000 1.016 53 N CA 0.947 54.020 53.050 0.037 0.000 0.863 53 N CB 0.024 38.517 38.487 0.010 0.000 0.983 53 N HN 0.392 nan 8.380 nan 0.000 0.429 54 K N 0.296 120.743 120.400 0.077 0.000 2.243 54 K HA 0.077 4.400 4.320 0.006 0.000 0.201 54 K C 1.959 178.476 176.600 -0.139 0.000 1.051 54 K CA 0.460 56.756 56.287 0.016 0.000 0.970 54 K CB 0.083 32.660 32.500 0.128 0.000 0.755 54 K HN 0.100 nan 8.250 nan 0.000 0.465 55 A N 1.648 124.461 122.820 -0.011 0.000 2.024 55 A HA -0.146 4.177 4.320 0.006 0.000 0.220 55 A C 2.312 179.785 177.584 -0.185 0.000 1.164 55 A CA 1.802 53.750 52.037 -0.148 0.000 0.643 55 A CB -0.519 18.511 19.000 0.050 0.000 0.806 55 A HN 0.319 nan 8.150 nan 0.000 0.451 56 A N 0.255 123.003 122.820 -0.119 0.000 2.019 56 A HA -0.150 4.174 4.320 0.006 0.000 0.219 56 A C 1.621 179.136 177.584 -0.115 0.000 1.164 56 A CA 1.385 53.362 52.037 -0.100 0.000 0.644 56 A CB -0.536 18.427 19.000 -0.061 0.000 0.805 56 A HN 0.538 nan 8.150 nan 0.000 0.449 57 N N -0.061 118.552 118.700 -0.145 0.000 2.575 57 N HA 0.058 4.802 4.740 0.006 0.000 0.192 57 N C -0.144 175.264 175.510 -0.171 0.000 1.200 57 N CA 0.576 53.540 53.050 -0.142 0.000 0.897 57 N CB -0.081 38.321 38.487 -0.142 0.000 0.990 57 N HN 0.510 nan 8.380 nan 0.000 0.449 58 I N 1.355 121.808 120.570 -0.194 0.000 2.441 58 I HA 0.276 4.450 4.170 0.006 0.000 0.295 58 I C -2.223 173.826 176.117 -0.113 0.000 0.994 58 I CA -2.356 58.837 61.300 -0.178 0.000 1.144 58 I CB 1.821 39.679 38.000 -0.236 0.000 1.314 58 I HN -0.326 nan 8.210 nan 0.000 0.445 59 P HA 0.042 nan 4.420 nan 0.000 0.266 59 P C 0.605 177.874 177.300 -0.052 0.000 1.195 59 P CA 0.311 63.375 63.100 -0.060 0.000 0.768 59 P CB 0.448 32.119 31.700 -0.048 0.000 0.838 60 G N 1.802 110.576 108.800 -0.043 0.000 2.379 60 G HA2 -0.261 3.702 3.960 0.006 0.000 0.297 60 G HA3 -0.261 3.702 3.960 0.006 0.000 0.297 60 G C 0.015 174.891 174.900 -0.039 0.000 1.004 60 G CA -0.014 45.065 45.100 -0.035 0.000 0.921 60 G HN 0.766 nan 8.290 nan 0.000 0.511 61 c N 0.989 119.557 118.600 -0.054 0.000 2.344 61 c HA 0.691 5.264 4.570 0.006 0.000 0.326 61 c C -0.098 173.946 174.090 -0.077 0.000 1.201 61 c CA -1.326 54.965 56.329 -0.062 0.000 1.410 61 c CB 0.841 43.302 42.510 -0.081 0.000 2.070 61 c HN 0.571 nan 8.230 nan 0.000 0.445 62 N N 6.305 124.958 118.700 -0.079 0.000 2.483 62 N HA 0.377 5.121 4.740 0.006 0.000 0.267 62 N C -1.470 173.948 175.510 -0.153 0.000 0.998 62 N CA -1.735 51.257 53.050 -0.096 0.000 0.918 62 N CB 2.470 40.920 38.487 -0.063 0.000 1.215 62 N HN 0.404 nan 8.380 nan 0.000 0.500 63 P HA -0.125 nan 4.420 nan 0.000 0.217 63 P C 1.212 178.263 177.300 -0.415 0.000 1.148 63 P CA 1.048 63.816 63.100 -0.554 0.000 0.828 63 P CB 0.617 31.665 31.700 -1.086 0.000 0.783 64 L N -0.731 120.377 121.223 -0.192 0.000 2.341 64 L HA 0.086 4.429 4.340 0.006 0.000 0.214 64 L C 2.529 179.374 176.870 -0.042 0.000 1.115 64 L CA 0.765 55.581 54.840 -0.041 0.000 0.820 64 L CB -0.476 41.605 42.059 0.037 0.000 0.944 64 L HN -0.011 nan 8.230 nan 0.000 0.452 65 I N -4.908 115.623 120.570 -0.065 0.000 4.323 65 I HA 0.182 4.355 4.170 0.006 0.000 0.328 65 I C 0.824 176.897 176.117 -0.074 0.000 1.310 65 I CA -0.259 61.007 61.300 -0.057 0.000 1.186 65 I CB 0.220 38.198 38.000 -0.037 0.000 1.130 65 I HN -0.156 nan 8.210 nan 0.000 0.411 66 K N 3.733 124.085 120.400 -0.080 0.000 2.436 66 K HA 0.178 4.502 4.320 0.006 0.000 0.282 66 K C -0.558 175.974 176.600 -0.115 0.000 1.044 66 K CA 0.405 56.656 56.287 -0.060 0.000 1.028 66 K CB 0.386 32.872 32.500 -0.024 0.000 0.919 66 K HN 0.124 nan 8.250 nan 0.000 0.474 67 T N 6.315 120.806 114.554 -0.105 0.000 2.743 67 T HA 0.319 4.673 4.350 0.006 0.000 0.293 67 T C -0.357 174.297 174.700 -0.076 0.000 0.945 67 T CA -0.310 61.682 62.100 -0.180 0.000 1.030 67 T CB 0.046 68.856 68.868 -0.096 0.000 0.912 67 T HN 0.392 nan 8.240 nan 0.000 0.483 68 Y N 0.201 120.544 120.300 0.071 0.000 2.699 68 Y HA 0.826 5.380 4.550 0.007 0.000 0.326 68 Y C 0.060 176.040 175.900 0.135 0.000 1.141 68 Y CA -2.009 56.140 58.100 0.081 0.000 1.246 68 Y CB 0.450 38.947 38.460 0.062 0.000 1.426 68 Y HN 0.350 nan 8.280 nan 0.000 0.559 69 S N 0.970 116.930 115.700 0.432 0.000 2.437 69 S HA 0.604 5.078 4.470 0.006 0.000 0.305 69 S C -1.578 173.256 174.600 0.389 0.000 1.109 69 S CA -0.613 57.771 58.200 0.306 0.000 1.099 69 S CB 0.055 63.347 63.200 0.153 0.000 1.004 69 S HN 0.712 nan 8.310 nan 0.000 0.475 70 Y N -0.197 120.210 120.300 0.178 0.000 2.656 70 Y HA 0.758 5.311 4.550 0.005 0.000 0.334 70 Y C -0.851 175.103 175.900 0.090 0.000 1.179 70 Y CA -0.914 57.259 58.100 0.122 0.000 1.050 70 Y CB 1.078 39.641 38.460 0.173 0.000 1.308 70 Y HN 0.467 nan 8.280 nan 0.000 0.456 71 T N 1.470 115.984 114.554 -0.066 0.000 2.907 71 T HA 0.577 4.930 4.350 0.006 0.000 0.292 71 T C -1.749 172.941 174.700 -0.017 0.000 1.043 71 T CA -0.513 61.479 62.100 -0.181 0.000 1.003 71 T CB 1.106 69.935 68.868 -0.064 0.000 1.084 71 T HN 1.147 nan 8.240 nan 0.000 0.483 72 c N 3.498 122.069 118.600 -0.048 0.000 2.340 72 c HA 0.785 5.358 4.570 0.006 0.000 0.323 72 c C 0.035 174.142 174.090 0.028 0.000 1.260 72 c CA -0.180 56.188 56.329 0.066 0.000 1.464 72 c CB -0.018 42.565 42.510 0.122 0.000 2.156 72 c HN 0.929 nan 8.230 nan 0.000 0.476 73 T N 5.536 120.113 114.554 0.038 0.000 3.331 73 T HA 0.195 4.548 4.350 0.006 0.000 0.381 73 T C -0.164 174.555 174.700 0.031 0.000 1.656 73 T CA -0.179 61.935 62.100 0.023 0.000 1.453 73 T CB -0.126 68.752 68.868 0.017 0.000 1.066 73 T HN 0.801 nan 8.240 nan 0.000 0.655 74 K N 4.229 124.650 120.400 0.035 0.000 2.434 74 K HA -0.079 4.245 4.320 0.006 0.000 0.266 74 K C -1.321 175.296 176.600 0.029 0.000 1.096 74 K CA -0.169 56.141 56.287 0.038 0.000 1.182 74 K CB 0.498 33.018 32.500 0.034 0.000 0.813 74 K HN 0.253 nan 8.250 nan 0.000 0.490 75 P HA 0.062 nan 4.420 nan 0.000 0.263 75 P C -1.067 176.257 177.300 0.040 0.000 1.448 75 P CA -0.139 62.983 63.100 0.037 0.000 0.983 75 P CB 0.352 32.071 31.700 0.032 0.000 1.481 76 N N 1.264 119.988 118.700 0.040 0.000 2.434 76 N HA 0.271 5.014 4.740 0.006 0.000 0.272 76 N C -0.047 175.502 175.510 0.065 0.000 1.040 76 N CA -0.236 52.838 53.050 0.040 0.000 0.956 76 N CB 1.627 40.131 38.487 0.029 0.000 1.108 76 N HN 0.126 nan 8.380 nan 0.000 0.481 77 I N 1.250 121.861 120.570 0.069 0.000 2.412 77 I HA 0.231 4.405 4.170 0.006 0.000 0.296 77 I C 0.068 176.237 176.117 0.087 0.000 0.987 77 I CA -0.308 61.062 61.300 0.117 0.000 1.180 77 I CB 1.675 39.729 38.000 0.090 0.000 1.340 77 I HN 0.230 nan 8.210 nan 0.000 0.455 78 T N 4.519 119.148 114.554 0.126 0.000 2.840 78 T HA 0.290 4.643 4.350 0.006 0.000 0.287 78 T C -0.724 174.039 174.700 0.105 0.000 0.991 78 T CA -0.334 61.812 62.100 0.077 0.000 0.964 78 T CB 0.949 69.849 68.868 0.053 0.000 0.954 78 T HN 0.481 nan 8.240 nan 0.000 0.438 79 c N 3.807 122.428 118.600 0.035 0.000 2.325 79 c HA 0.301 4.875 4.570 0.006 0.000 0.347 79 c C 1.801 175.906 174.090 0.025 0.000 1.263 79 c CA -0.777 55.557 56.329 0.009 0.000 1.806 79 c CB -0.416 42.031 42.510 -0.104 0.000 2.405 79 c HN 0.851 nan 8.230 nan 0.000 0.537 80 N N 1.129 119.865 118.700 0.059 0.000 2.415 80 N HA -0.013 4.731 4.740 0.006 0.000 0.176 80 N C 0.104 175.636 175.510 0.037 0.000 1.042 80 N CA 0.531 53.609 53.050 0.047 0.000 0.902 80 N CB 0.073 38.595 38.487 0.059 0.000 0.986 80 N HN 0.724 nan 8.380 nan 0.000 0.447 81 D N 0.372 120.798 120.400 0.042 0.000 2.414 81 D HA 0.063 4.707 4.640 0.006 0.000 0.242 81 D C 0.577 176.889 176.300 0.021 0.000 1.129 81 D CA 0.713 54.736 54.000 0.039 0.000 0.885 81 D CB 1.746 42.579 40.800 0.055 0.000 1.198 81 D HN 0.066 nan 8.370 nan 0.000 0.437 82 T N 0.336 114.904 114.554 0.023 0.000 3.232 82 T HA -0.016 4.338 4.350 0.006 0.000 0.259 82 T C 1.971 176.683 174.700 0.019 0.000 0.987 82 T CA -0.051 62.059 62.100 0.017 0.000 1.096 82 T CB 0.123 68.998 68.868 0.013 0.000 1.131 82 T HN 0.188 nan 8.240 nan 0.000 0.445 83 S N 1.639 117.351 115.700 0.019 0.000 2.345 83 S HA -0.050 4.424 4.470 0.006 0.000 0.220 83 S C 0.980 175.592 174.600 0.020 0.000 1.031 83 S CA 0.829 59.039 58.200 0.017 0.000 0.996 83 S CB -0.325 62.884 63.200 0.015 0.000 0.882 83 S HN 0.419 nan 8.310 nan 0.000 0.445 84 D N 1.773 122.189 120.400 0.028 0.000 2.398 84 D HA 0.200 4.843 4.640 0.006 0.000 0.250 84 D C 0.655 176.978 176.300 0.039 0.000 1.287 84 D CA 0.056 54.075 54.000 0.032 0.000 0.992 84 D CB 0.389 41.216 40.800 0.045 0.000 1.071 84 D HN 0.051 nan 8.370 nan 0.000 0.514 85 S N 1.938 117.655 115.700 0.028 0.000 2.374 85 S HA -0.209 4.265 4.470 0.006 0.000 0.227 85 S C 2.108 176.745 174.600 0.061 0.000 1.037 85 S CA 1.009 59.231 58.200 0.037 0.000 1.024 85 S CB -0.269 62.935 63.200 0.007 0.000 0.861 85 S HN 0.813 nan 8.310 nan 0.000 0.456 86 c N 2.013 120.635 118.600 0.036 0.000 2.432 86 c HA 0.003 4.577 4.570 0.006 0.000 0.277 86 c C 2.930 177.087 174.090 0.112 0.000 1.249 86 c CA 0.893 57.251 56.329 0.049 0.000 1.725 86 c CB -1.534 40.981 42.510 0.010 0.000 2.028 86 c HN 0.569 nan 8.230 nan 0.000 0.477 87 A N 1.247 124.129 122.820 0.104 0.000 1.883 87 A HA -0.230 4.094 4.320 0.006 0.000 0.217 87 A C 2.330 179.964 177.584 0.083 0.000 1.186 87 A CA 2.162 54.291 52.037 0.153 0.000 0.624 87 A CB -0.896 18.195 19.000 0.151 0.000 0.822 87 A HN 0.816 nan 8.150 nan 0.000 0.444 88 R N -1.649 118.885 120.500 0.057 0.000 2.081 88 R HA -0.139 4.205 4.340 0.006 0.000 0.235 88 R C 1.953 178.244 176.300 -0.016 0.000 1.131 88 R CA 1.945 58.045 56.100 0.001 0.000 0.960 88 R CB -0.638 29.676 30.300 0.024 0.000 0.856 88 R HN 0.437 nan 8.270 nan 0.000 0.436 89 F N 1.067 120.971 119.950 -0.077 0.000 2.102 89 F HA -0.130 4.401 4.527 0.006 0.000 0.298 89 F C 2.066 177.803 175.800 -0.106 0.000 1.105 89 F CA 1.785 59.736 58.000 -0.082 0.000 1.239 89 F CB -0.221 38.740 39.000 -0.064 0.000 0.991 89 F HN 0.090 nan 8.300 nan 0.000 0.474 90 I N -0.764 119.839 120.570 0.054 0.000 2.315 90 I HA -0.286 3.888 4.170 0.006 0.000 0.248 90 I C 2.528 178.495 176.117 -0.249 0.000 1.117 90 I CA 1.548 62.830 61.300 -0.029 0.000 1.404 90 I CB -0.481 37.589 38.000 0.116 0.000 1.071 90 I HN 0.446 nan 8.210 nan 0.000 0.419 91 c N 1.102 119.381 118.600 -0.534 0.000 2.425 91 c HA -0.194 4.379 4.570 0.006 0.000 0.277 91 c C 2.395 176.171 174.090 -0.522 0.000 1.280 91 c CA 1.803 57.507 56.329 -1.042 0.000 1.744 91 c CB -1.162 40.730 42.510 -1.030 0.000 1.989 91 c HN 0.654 nan 8.230 nan 0.000 0.491 92 D N -0.566 119.601 120.400 -0.388 0.000 2.117 92 D HA -0.108 4.536 4.640 0.006 0.000 0.198 92 D C 2.194 178.297 176.300 -0.329 0.000 0.982 92 D CA 1.699 55.503 54.000 -0.326 0.000 0.828 92 D CB -0.281 40.321 40.800 -0.330 0.000 0.967 92 D HN 0.569 nan 8.370 nan 0.000 0.464 93 c N 0.599 118.964 118.600 -0.392 0.000 2.388 93 c HA -0.150 4.424 4.570 0.006 0.000 0.277 93 c C 2.255 176.242 174.090 -0.173 0.000 1.210 93 c CA 1.025 57.173 56.329 -0.301 0.000 1.743 93 c CB -0.974 41.389 42.510 -0.245 0.000 2.047 93 c HN 0.449 nan 8.230 nan 0.000 0.458 94 D N -0.180 120.118 120.400 -0.170 0.000 2.117 94 D HA -0.130 4.514 4.640 0.006 0.000 0.197 94 D C 2.281 178.513 176.300 -0.114 0.000 0.987 94 D CA 1.044 54.915 54.000 -0.214 0.000 0.829 94 D CB -0.547 40.243 40.800 -0.017 0.000 0.961 94 D HN 0.515 nan 8.370 nan 0.000 0.460 95 R N 0.261 120.660 120.500 -0.169 0.000 2.066 95 R HA -0.100 4.244 4.340 0.006 0.000 0.232 95 R C 1.995 178.206 176.300 -0.147 0.000 1.131 95 R CA 1.618 57.633 56.100 -0.141 0.000 0.955 95 R CB -0.310 29.898 30.300 -0.153 0.000 0.851 95 R HN 0.044 nan 8.270 nan 0.000 0.432 96 T N 0.799 115.253 114.554 -0.168 0.000 2.684 96 T HA -0.169 4.185 4.350 0.006 0.000 0.267 96 T C 1.796 176.366 174.700 -0.216 0.000 1.036 96 T CA 1.573 63.577 62.100 -0.160 0.000 1.148 96 T CB -0.343 68.433 68.868 -0.154 0.000 0.863 96 T HN 0.495 nan 8.240 nan 0.000 0.436 97 A N 1.462 124.105 122.820 -0.296 0.000 1.858 97 A HA 0.170 4.494 4.320 0.006 0.000 0.216 97 A C 2.690 179.750 177.584 -0.874 0.000 1.190 97 A CA 1.907 53.577 52.037 -0.612 0.000 0.617 97 A CB -1.273 17.275 19.000 -0.753 0.000 0.827 97 A HN 0.505 nan 8.150 nan 0.000 0.443 98 A N -0.055 122.485 122.820 -0.466 0.000 1.892 98 A HA -0.167 4.156 4.320 0.006 0.000 0.218 98 A C 2.133 179.585 177.584 -0.220 0.000 1.188 98 A CA 1.798 53.623 52.037 -0.353 0.000 0.631 98 A CB -0.693 18.228 19.000 -0.131 0.000 0.822 98 A HN 0.524 nan 8.150 nan 0.000 0.447 99 I N -1.297 119.176 120.570 -0.162 0.000 2.315 99 I HA -0.249 3.925 4.170 0.006 0.000 0.248 99 I C 2.655 178.742 176.117 -0.050 0.000 1.117 99 I CA 1.026 62.281 61.300 -0.075 0.000 1.404 99 I CB -0.429 37.535 38.000 -0.060 0.000 1.071 99 I HN 0.543 nan 8.210 nan 0.000 0.419 100 c N 0.909 119.449 118.600 -0.100 0.000 2.429 100 c HA -0.205 4.369 4.570 0.006 0.000 0.277 100 c C 2.848 177.023 174.090 0.142 0.000 1.262 100 c CA 0.702 57.028 56.329 -0.005 0.000 1.733 100 c CB -1.006 41.482 42.510 -0.037 0.000 2.010 100 c HN 0.424 nan 8.230 nan 0.000 0.483 101 F N 1.840 121.726 119.950 -0.105 0.000 2.126 101 F HA -0.028 4.502 4.527 0.005 0.000 0.299 101 F C 2.637 178.431 175.800 -0.010 0.000 1.096 101 F CA 1.211 59.118 58.000 -0.154 0.000 1.255 101 F CB -1.736 36.973 39.000 -0.485 0.000 0.997 101 F HN 0.311 nan 8.300 nan 0.000 0.479 102 A N -0.624 122.309 122.820 0.189 0.000 1.902 102 A HA -0.145 4.179 4.320 0.006 0.000 0.217 102 A C 2.408 180.057 177.584 0.108 0.000 1.181 102 A CA 2.019 54.137 52.037 0.135 0.000 0.623 102 A CB -0.982 18.066 19.000 0.080 0.000 0.818 102 A HN 0.320 nan 8.150 nan 0.000 0.443 103 S N -0.609 115.145 115.700 0.090 0.000 2.496 103 S HA 0.391 4.865 4.470 0.006 0.000 0.224 103 S C 0.985 175.636 174.600 0.084 0.000 0.996 103 S CA 0.331 58.575 58.200 0.072 0.000 0.927 103 S CB -0.252 62.979 63.200 0.050 0.000 0.774 103 S HN 0.741 nan 8.310 nan 0.000 0.524 104 A N 2.971 125.859 122.820 0.112 0.000 2.316 104 A HA 0.589 4.912 4.320 0.006 0.000 0.284 104 A C -2.484 175.167 177.584 0.113 0.000 1.115 104 A CA -1.584 50.517 52.037 0.107 0.000 0.812 104 A CB -0.040 19.031 19.000 0.118 0.000 1.064 104 A HN 0.095 nan 8.150 nan 0.000 0.489 105 P HA 0.139 nan 4.420 nan 0.000 0.274 105 P C -1.269 176.113 177.300 0.137 0.000 1.231 105 P CA 0.224 63.391 63.100 0.112 0.000 0.790 105 P CB 0.278 32.032 31.700 0.088 0.000 0.951 106 Y N 2.378 122.689 120.300 0.017 0.000 2.593 106 Y HA 0.246 4.800 4.550 0.007 0.000 0.331 106 Y C -0.000 175.963 175.900 0.105 0.000 0.986 106 Y CA -0.650 57.446 58.100 -0.005 0.000 1.262 106 Y CB 0.137 38.545 38.460 -0.087 0.000 1.098 106 Y HN 0.218 nan 8.280 nan 0.000 0.506 107 N N 8.084 126.840 118.700 0.093 0.000 2.415 107 N HA 0.080 4.824 4.740 0.006 0.000 0.250 107 N C 1.529 177.046 175.510 0.012 0.000 1.127 107 N CA 0.116 53.215 53.050 0.081 0.000 0.945 107 N CB 0.831 39.354 38.487 0.060 0.000 1.196 107 N HN 0.874 nan 8.380 nan 0.000 0.499 108 I N -0.158 120.462 120.570 0.084 0.000 2.530 108 I HA -0.272 3.902 4.170 0.006 0.000 0.257 108 I C 0.708 176.802 176.117 -0.039 0.000 1.179 108 I CA 1.233 62.577 61.300 0.072 0.000 1.440 108 I CB -0.336 37.739 38.000 0.124 0.000 1.087 108 I HN 0.145 nan 8.210 nan 0.000 0.440 109 N N 1.572 120.240 118.700 -0.052 0.000 2.381 109 N HA -0.120 4.624 4.740 0.006 0.000 0.182 109 N C 0.997 176.411 175.510 -0.161 0.000 1.025 109 N CA 0.922 53.925 53.050 -0.078 0.000 0.888 109 N CB -0.416 38.042 38.487 -0.048 0.000 0.965 109 N HN 0.432 nan 8.380 nan 0.000 0.438 110 N N 0.231 118.760 118.700 -0.284 0.000 2.251 110 N HA 0.190 4.934 4.740 0.006 0.000 0.217 110 N C -0.489 174.578 175.510 -0.737 0.000 1.124 110 N CA -0.029 52.719 53.050 -0.503 0.000 0.843 110 N CB 0.631 38.754 38.487 -0.606 0.000 1.024 110 N HN 0.296 nan 8.380 nan 0.000 0.501 111 I N 0.913 121.205 120.570 -0.463 0.000 2.472 111 I HA 0.140 4.314 4.170 0.006 0.000 0.290 111 I C 0.707 176.703 176.117 -0.200 0.000 1.016 111 I CA -0.351 60.760 61.300 -0.316 0.000 1.348 111 I CB 0.488 38.433 38.000 -0.093 0.000 1.417 111 I HN -0.021 nan 8.210 nan 0.000 0.521 112 M N 6.725 126.237 119.600 -0.148 0.000 2.632 112 M HA -0.176 4.308 4.480 0.006 0.000 0.184 112 M C 0.248 176.485 176.300 -0.106 0.000 0.976 112 M CA 0.592 55.834 55.300 -0.097 0.000 0.612 112 M CB -1.310 31.251 32.600 -0.064 0.000 1.181 112 M HN 0.716 nan 8.290 nan 0.000 0.840 113 I N -3.424 117.072 120.570 -0.123 0.000 4.557 113 I HA 0.153 4.327 4.170 0.006 0.000 0.333 113 I C 1.662 177.729 176.117 -0.084 0.000 1.332 113 I CA 0.395 61.631 61.300 -0.107 0.000 1.240 113 I CB 0.495 38.413 38.000 -0.137 0.000 1.312 113 I HN 0.401 nan 8.210 nan 0.000 0.457 114 S N 2.240 117.891 115.700 -0.081 0.000 2.465 114 S HA -0.010 4.464 4.470 0.006 0.000 0.241 114 S C 1.772 176.341 174.600 -0.052 0.000 1.000 114 S CA 1.102 59.260 58.200 -0.070 0.000 0.964 114 S CB -0.306 62.857 63.200 -0.062 0.000 0.763 114 S HN 0.610 nan 8.310 nan 0.000 0.512 115 A N 1.141 123.935 122.820 -0.043 0.000 2.348 115 A HA 0.492 4.816 4.320 0.006 0.000 0.224 115 A C 1.237 178.803 177.584 -0.030 0.000 1.227 115 A CA 0.231 52.249 52.037 -0.032 0.000 0.885 115 A CB -0.205 18.780 19.000 -0.025 0.000 0.933 115 A HN 0.660 nan 8.150 nan 0.000 0.506 116 S N -1.239 114.438 115.700 -0.037 0.000 2.655 116 S HA 0.227 4.701 4.470 0.006 0.000 0.265 116 S C 1.267 175.850 174.600 -0.029 0.000 1.240 116 S CA 0.553 58.733 58.200 -0.034 0.000 0.986 116 S CB 0.655 63.829 63.200 -0.043 0.000 0.985 116 S HN 0.418 nan 8.310 nan 0.000 0.562 117 T N 0.640 115.180 114.554 -0.024 0.000 2.897 117 T HA -0.122 4.232 4.350 0.006 0.000 0.271 117 T C 1.765 176.455 174.700 -0.017 0.000 1.084 117 T CA 2.044 64.134 62.100 -0.017 0.000 1.123 117 T CB -1.134 67.726 68.868 -0.015 0.000 0.865 117 T HN 0.596 nan 8.240 nan 0.000 0.496 118 S N -0.006 115.679 115.700 -0.026 0.000 2.370 118 S HA -0.104 4.370 4.470 0.006 0.000 0.226 118 S C 1.997 176.588 174.600 -0.015 0.000 1.033 118 S CA 1.509 59.694 58.200 -0.025 0.000 1.011 118 S CB -0.456 62.718 63.200 -0.042 0.000 0.852 118 S HN 0.744 nan 8.310 nan 0.000 0.457 119 c N 1.139 119.724 118.600 -0.026 0.000 2.906 119 c HA 0.352 4.926 4.570 0.006 0.000 0.274 119 c C 0.535 174.615 174.090 -0.017 0.000 1.257 119 c CA -1.010 55.303 56.329 -0.026 0.000 1.695 119 c CB -1.516 40.953 42.510 -0.069 0.000 1.958 119 c HN 0.622 nan 8.230 nan 0.000 0.619 120 Q N 0.000 119.793 119.800 -0.012 0.000 2.315 120 Q HA 0.000 4.344 4.340 0.006 0.000 0.214 120 Q CA 0.000 55.800 55.803 -0.006 0.000 1.022 120 Q CB 0.000 28.741 28.738 0.005 0.000 1.108 120 Q HN 0.000 nan 8.270 nan 0.000 0.481