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 2q8r_1_H DATA FIRST_RESID 1 DATA SEQUENCE GPYHPSEccF TYTTYKIPRQ RIMDYYETNS QcSKPGIVFI TKRGHSVcTN DATA SEQUENCE PSDKWVQDYI KDM 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.908 174.900 0.014 0.000 0.946 1 G CA 0.000 45.115 45.100 0.025 0.000 0.502 2 P HA 0.059 nan 4.420 nan 0.000 0.234 2 P C -0.059 176.976 177.300 -0.442 0.000 1.167 2 P CA 1.005 63.851 63.100 -0.423 0.000 0.763 2 P CB -0.016 31.256 31.700 -0.712 0.000 0.835 3 Y N -1.138 119.156 120.300 -0.009 0.000 2.660 3 Y HA 0.176 4.725 4.550 -0.003 0.000 0.254 3 Y C 1.058 176.931 175.900 -0.045 0.000 1.176 3 Y CA -1.409 56.663 58.100 -0.047 0.000 1.195 3 Y CB -1.411 37.043 38.460 -0.011 0.000 1.190 3 Y HN 0.127 nan 8.280 nan 0.000 0.535 4 H N 0.418 119.534 119.070 0.077 0.000 2.707 4 H HA 0.425 4.982 4.556 0.001 0.000 0.359 4 H C -2.289 173.065 175.328 0.043 0.000 1.113 4 H CA -2.176 53.901 56.048 0.048 0.000 1.422 4 H CB 0.144 29.909 29.762 0.004 0.000 1.443 4 H HN -0.023 nan 8.280 nan 0.000 0.591 5 P HA 0.217 nan 4.420 nan 0.000 0.274 5 P C -0.767 176.620 177.300 0.146 0.000 1.256 5 P CA -0.750 62.392 63.100 0.069 0.000 0.795 5 P CB 1.233 32.984 31.700 0.084 0.000 1.038 6 S N -0.123 115.628 115.700 0.085 0.000 2.536 6 S HA 0.305 4.775 4.470 -0.000 0.000 0.298 6 S C -0.703 173.949 174.600 0.086 0.000 1.083 6 S CA -0.621 57.639 58.200 0.100 0.000 0.995 6 S CB 1.085 64.324 63.200 0.064 0.000 1.058 6 S HN 0.348 nan 8.310 nan 0.000 0.488 7 E N 1.181 121.436 120.200 0.091 0.000 2.324 7 E HA 0.300 4.649 4.350 -0.000 0.000 0.271 7 E C -0.855 175.789 176.600 0.073 0.000 1.028 7 E CA 0.112 56.582 56.400 0.116 0.000 0.890 7 E CB 0.230 30.054 29.700 0.208 0.000 1.004 7 E HN 0.433 nan 8.360 nan 0.000 0.431 8 c N 2.980 121.574 118.600 -0.011 0.000 2.634 8 c HA 0.495 5.065 4.570 -0.000 0.000 0.313 8 c C -0.085 173.747 174.090 -0.431 0.000 1.198 8 c CA -0.928 55.268 56.329 -0.222 0.000 1.605 8 c CB 1.065 43.389 42.510 -0.311 0.000 2.196 8 c HN 0.748 nan 8.230 nan 0.000 0.486 9 c N 1.846 120.121 118.600 -0.540 0.000 2.350 9 c HA 0.574 5.144 4.570 -0.000 0.000 0.348 9 c C 0.601 174.151 174.090 -0.901 0.000 1.260 9 c CA -0.102 55.919 56.329 -0.514 0.000 1.966 9 c CB -0.547 41.802 42.510 -0.268 0.000 2.380 9 c HN 0.935 nan 8.230 nan 0.000 0.535 10 F N 0.299 120.122 119.950 -0.211 0.000 2.581 10 F HA 0.167 4.692 4.527 -0.003 0.000 0.278 10 F C 1.372 176.988 175.800 -0.308 0.000 1.000 10 F CA 0.198 58.056 58.000 -0.237 0.000 1.230 10 F CB -0.293 38.637 39.000 -0.116 0.000 1.008 10 F HN 0.360 nan 8.300 nan 0.000 0.695 11 T N 1.790 116.314 114.554 -0.050 0.000 2.801 11 T HA 0.362 4.712 4.350 -0.000 0.000 0.306 11 T C -0.988 173.680 174.700 -0.052 0.000 1.020 11 T CA -0.257 61.810 62.100 -0.055 0.000 0.948 11 T CB 0.135 69.030 68.868 0.044 0.000 0.962 11 T HN -0.192 nan 8.240 nan 0.000 0.465 12 Y N 1.571 121.898 120.300 0.044 0.000 2.326 12 Y HA 0.305 4.854 4.550 -0.001 0.000 0.333 12 Y C 1.611 177.528 175.900 0.029 0.000 1.240 12 Y CA -0.567 57.548 58.100 0.024 0.000 1.365 12 Y CB 0.322 38.791 38.460 0.015 0.000 1.289 12 Y HN 0.470 nan 8.280 nan 0.000 0.548 13 T N 0.593 115.263 114.554 0.194 0.000 2.939 13 T HA 0.005 4.355 4.350 -0.000 0.000 0.319 13 T C 1.069 175.799 174.700 0.050 0.000 1.082 13 T CA 0.559 62.670 62.100 0.019 0.000 1.133 13 T CB 0.162 68.909 68.868 -0.201 0.000 1.019 13 T HN 0.867 nan 8.240 nan 0.000 0.548 14 T N 1.861 116.445 114.554 0.051 0.000 3.069 14 T HA 0.264 4.614 4.350 -0.000 0.000 0.252 14 T C -0.004 174.773 174.700 0.127 0.000 1.053 14 T CA -0.306 61.860 62.100 0.110 0.000 0.964 14 T CB -0.443 68.512 68.868 0.146 0.000 1.005 14 T HN 0.720 nan 8.240 nan 0.000 0.532 15 Y N -0.675 119.621 120.300 -0.006 0.000 2.553 15 Y HA 0.675 5.223 4.550 -0.002 0.000 0.347 15 Y C -0.402 175.318 175.900 -0.300 0.000 1.019 15 Y CA -2.156 55.869 58.100 -0.126 0.000 1.032 15 Y CB 1.415 39.809 38.460 -0.111 0.000 1.284 15 Y HN -0.127 nan 8.280 nan 0.000 0.466 16 K N 3.787 123.878 120.400 -0.515 0.000 2.378 16 K HA 0.295 4.615 4.320 -0.000 0.000 0.288 16 K C -0.735 175.514 176.600 -0.584 0.000 1.057 16 K CA -0.186 55.346 56.287 -1.259 0.000 0.971 16 K CB 0.104 31.846 32.500 -1.263 0.000 0.975 16 K HN 0.814 nan 8.250 nan 0.000 0.475 17 I N 7.721 127.929 120.570 -0.603 0.000 2.662 17 I HA -0.003 4.167 4.170 -0.000 0.000 0.285 17 I C -1.878 174.278 176.117 0.064 0.000 1.161 17 I CA -1.848 59.448 61.300 -0.005 0.000 1.415 17 I CB 0.349 38.399 38.000 0.083 0.000 1.385 17 I HN 0.472 nan 8.210 nan 0.000 0.552 18 P HA -0.019 nan 4.420 nan 0.000 0.263 18 P C 0.385 177.688 177.300 0.004 0.000 1.195 18 P CA -0.124 62.997 63.100 0.036 0.000 0.762 18 P CB 0.557 32.264 31.700 0.011 0.000 0.799 19 R N 4.904 125.358 120.500 -0.077 0.000 2.105 19 R HA -0.234 4.106 4.340 -0.000 0.000 0.239 19 R C 1.998 178.189 176.300 -0.182 0.000 1.135 19 R CA 2.155 58.059 56.100 -0.326 0.000 0.967 19 R CB -0.873 29.145 30.300 -0.471 0.000 0.861 19 R HN 0.574 nan 8.270 nan 0.000 0.442 20 Q N -0.515 119.229 119.800 -0.092 0.000 2.297 20 Q HA -0.168 4.172 4.340 -0.000 0.000 0.208 20 Q C 1.558 177.547 176.000 -0.017 0.000 0.981 20 Q CA 1.554 57.327 55.803 -0.050 0.000 0.876 20 Q CB -0.226 28.494 28.738 -0.031 0.000 0.921 20 Q HN 0.327 nan 8.270 nan 0.000 0.446 21 R N 0.220 120.720 120.500 0.000 0.000 2.240 21 R HA 0.227 4.567 4.340 -0.000 0.000 0.203 21 R C 0.228 176.567 176.300 0.066 0.000 1.011 21 R CA 0.202 56.329 56.100 0.046 0.000 1.007 21 R CB 0.155 30.502 30.300 0.078 0.000 0.911 21 R HN 0.272 nan 8.270 nan 0.000 0.468 22 I N 1.400 121.991 120.570 0.034 0.000 2.342 22 I HA 0.023 4.193 4.170 -0.000 0.000 0.291 22 I C 1.171 177.349 176.117 0.101 0.000 1.010 22 I CA -0.118 61.233 61.300 0.086 0.000 1.308 22 I CB 1.466 39.477 38.000 0.019 0.000 1.400 22 I HN -0.006 nan 8.210 nan 0.000 0.488 23 M N 3.049 122.738 119.600 0.147 0.000 2.567 23 M HA 0.242 4.722 4.480 -0.000 0.000 0.261 23 M C 0.111 176.503 176.300 0.152 0.000 1.180 23 M CA 0.751 56.124 55.300 0.122 0.000 1.143 23 M CB -0.545 32.116 32.600 0.102 0.000 1.319 23 M HN 0.561 nan 8.290 nan 0.000 0.490 24 D N -1.007 119.526 120.400 0.223 0.000 2.738 24 D HA 0.394 5.034 4.640 -0.000 0.000 0.308 24 D C -1.774 174.729 176.300 0.338 0.000 1.311 24 D CA -0.308 53.827 54.000 0.226 0.000 0.799 24 D CB 1.180 42.045 40.800 0.109 0.000 1.332 24 D HN 0.083 nan 8.370 nan 0.000 0.441 25 Y N -1.244 119.113 120.300 0.094 0.000 2.638 25 Y HA 0.738 5.289 4.550 0.001 0.000 0.335 25 Y C -1.747 174.143 175.900 -0.016 0.000 1.155 25 Y CA -1.237 56.801 58.100 -0.104 0.000 1.046 25 Y CB 1.089 39.332 38.460 -0.361 0.000 1.303 25 Y HN 0.429 nan 8.280 nan 0.000 0.460 26 Y N -0.891 119.311 120.300 -0.163 0.000 2.571 26 Y HA 0.608 5.157 4.550 -0.002 0.000 0.341 26 Y C -1.225 174.649 175.900 -0.043 0.000 1.076 26 Y CA -1.632 56.349 58.100 -0.198 0.000 1.029 26 Y CB 1.712 40.074 38.460 -0.162 0.000 1.308 26 Y HN 0.892 nan 8.280 nan 0.000 0.461 27 E N 2.121 122.413 120.200 0.153 0.000 2.283 27 E HA 0.358 4.708 4.350 -0.000 0.000 0.278 27 E C -0.388 176.320 176.600 0.181 0.000 1.027 27 E CA -0.649 55.801 56.400 0.085 0.000 0.843 27 E CB 1.092 30.833 29.700 0.068 0.000 1.062 27 E HN 0.826 nan 8.360 nan 0.000 0.401 28 T N 2.183 116.800 114.554 0.105 0.000 2.860 28 T HA 0.041 4.391 4.350 -0.000 0.000 0.299 28 T C 0.619 175.366 174.700 0.078 0.000 1.045 28 T CA -0.916 61.272 62.100 0.145 0.000 1.071 28 T CB 0.609 69.512 68.868 0.057 0.000 0.985 28 T HN 0.462 nan 8.240 nan 0.000 0.537 29 N N 1.220 119.960 118.700 0.068 0.000 2.294 29 N HA -0.102 4.638 4.740 -0.000 0.000 0.263 29 N C 1.463 176.983 175.510 0.017 0.000 1.281 29 N CA 0.643 53.715 53.050 0.036 0.000 0.846 29 N CB 0.634 39.140 38.487 0.033 0.000 1.061 29 N HN 0.802 nan 8.380 nan 0.000 0.478 30 S N 2.868 118.576 115.700 0.013 0.000 2.500 30 S HA -0.166 4.304 4.470 -0.000 0.000 0.239 30 S C 1.257 175.859 174.600 0.002 0.000 0.989 30 S CA 0.845 59.048 58.200 0.005 0.000 0.951 30 S CB -0.125 63.077 63.200 0.004 0.000 0.759 30 S HN 0.735 nan 8.310 nan 0.000 0.523 31 Q N 0.115 119.917 119.800 0.004 0.000 2.378 31 Q HA 0.125 4.465 4.340 -0.000 0.000 0.205 31 Q C 0.526 176.529 176.000 0.006 0.000 0.954 31 Q CA 0.131 55.937 55.803 0.005 0.000 0.901 31 Q CB -0.362 28.377 28.738 0.002 0.000 0.981 31 Q HN 0.565 nan 8.270 nan 0.000 0.483 32 c N 1.264 119.860 118.600 -0.006 0.000 2.665 32 c HA -0.050 4.520 4.570 -0.000 0.000 0.416 32 c C 2.257 176.335 174.090 -0.020 0.000 1.305 32 c CA 0.284 56.595 56.329 -0.030 0.000 1.903 32 c CB 0.492 42.948 42.510 -0.090 0.000 2.704 32 c HN 0.568 nan 8.230 nan 0.000 0.629 33 S N 1.113 116.812 115.700 -0.001 0.000 2.447 33 S HA -0.041 4.429 4.470 -0.000 0.000 0.233 33 S C 0.332 174.937 174.600 0.009 0.000 1.006 33 S CA 0.946 59.169 58.200 0.037 0.000 0.957 33 S CB -0.119 63.153 63.200 0.121 0.000 0.773 33 S HN 0.827 nan 8.310 nan 0.000 0.507 34 K N 1.557 121.924 120.400 -0.054 0.000 2.375 34 K HA 0.551 4.871 4.320 -0.000 0.000 0.249 34 K C -3.200 173.393 176.600 -0.013 0.000 0.942 34 K CA -2.512 53.761 56.287 -0.024 0.000 0.806 34 K CB 1.492 33.947 32.500 -0.074 0.000 1.227 34 K HN 0.007 nan 8.250 nan 0.000 0.430 35 P HA 0.144 nan 4.420 nan 0.000 0.269 35 P C -0.624 176.723 177.300 0.079 0.000 1.209 35 P CA -0.302 62.816 63.100 0.030 0.000 0.776 35 P CB 0.732 32.438 31.700 0.010 0.000 0.876 36 G N 1.761 110.569 108.800 0.013 0.000 2.753 36 G HA2 0.557 4.517 3.960 -0.000 0.000 0.297 36 G HA3 0.557 4.517 3.960 -0.000 0.000 0.297 36 G C -1.735 173.103 174.900 -0.104 0.000 1.430 36 G CA -0.321 44.791 45.100 0.019 0.000 1.040 36 G HN 0.315 nan 8.290 nan 0.000 0.530 37 I N 2.244 122.701 120.570 -0.189 0.000 2.362 37 I HA 0.326 4.496 4.170 -0.000 0.000 0.289 37 I C -0.129 175.716 176.117 -0.452 0.000 0.994 37 I CA -0.873 60.213 61.300 -0.356 0.000 1.158 37 I CB 1.555 39.259 38.000 -0.493 0.000 1.315 37 I HN 0.098 nan 8.210 nan 0.000 0.451 38 V N 7.368 126.914 119.914 -0.614 0.000 2.364 38 V HA 0.329 4.449 4.120 -0.000 0.000 0.272 38 V C -0.163 175.611 176.094 -0.533 0.000 1.036 38 V CA -0.474 61.472 62.300 -0.590 0.000 0.880 38 V CB 0.955 32.178 31.823 -1.001 0.000 0.991 38 V HN 0.320 nan 8.190 nan 0.000 0.460 39 F N 4.967 124.892 119.950 -0.041 0.000 2.394 39 F HA 0.539 5.065 4.527 -0.002 0.000 0.340 39 F C 0.427 176.279 175.800 0.087 0.000 1.105 39 F CA -0.523 57.525 58.000 0.081 0.000 1.124 39 F CB 1.057 40.150 39.000 0.155 0.000 1.145 39 F HN 0.264 nan 8.300 nan 0.000 0.505 40 I N 2.865 123.614 120.570 0.299 0.000 2.321 40 I HA 0.257 4.427 4.170 -0.000 0.000 0.291 40 I C 0.296 176.549 176.117 0.228 0.000 0.998 40 I CA -0.495 60.942 61.300 0.229 0.000 1.227 40 I CB 1.363 39.480 38.000 0.194 0.000 1.368 40 I HN 0.648 nan 8.210 nan 0.000 0.466 41 T N 1.509 116.189 114.554 0.210 0.000 2.912 41 T HA 0.259 4.609 4.350 -0.000 0.000 0.280 41 T C 0.965 175.748 174.700 0.139 0.000 0.989 41 T CA -0.748 61.463 62.100 0.184 0.000 0.995 41 T CB 1.767 70.764 68.868 0.215 0.000 1.077 41 T HN 0.566 nan 8.240 nan 0.000 0.531 42 K N 0.474 120.943 120.400 0.115 0.000 2.103 42 K HA -0.097 4.222 4.320 -0.000 0.000 0.207 42 K C 1.990 178.636 176.600 0.078 0.000 1.048 42 K CA 1.487 57.825 56.287 0.084 0.000 0.930 42 K CB -0.302 32.238 32.500 0.068 0.000 0.716 42 K HN 0.574 nan 8.250 nan 0.000 0.444 43 R N -0.429 120.138 120.500 0.112 0.000 2.356 43 R HA 0.188 4.528 4.340 -0.000 0.000 0.234 43 R C 0.340 176.626 176.300 -0.022 0.000 0.929 43 R CA 0.817 56.974 56.100 0.096 0.000 1.084 43 R CB -0.354 30.074 30.300 0.213 0.000 1.105 43 R HN 0.429 nan 8.270 nan 0.000 0.515 44 G N 0.414 109.211 108.800 -0.005 0.000 2.160 44 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.251 44 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.251 44 G C -0.524 174.278 174.900 -0.163 0.000 1.008 44 G CA 0.207 45.265 45.100 -0.070 0.000 0.724 44 G HN 0.469 nan 8.290 nan 0.000 0.514 45 H N 0.237 119.367 119.070 0.099 0.000 2.502 45 H HA 0.541 5.105 4.556 0.014 0.000 0.327 45 H C -0.097 175.309 175.328 0.129 0.000 1.099 45 H CA 0.188 56.303 56.048 0.110 0.000 1.323 45 H CB 1.674 31.505 29.762 0.115 0.000 1.450 45 H HN 0.164 nan 8.280 nan 0.000 0.502 46 S N 2.129 117.967 115.700 0.230 0.000 2.451 46 S HA 0.363 4.833 4.470 -0.000 0.000 0.301 46 S C -0.126 174.582 174.600 0.179 0.000 1.116 46 S CA -0.758 57.552 58.200 0.184 0.000 1.093 46 S CB 1.270 64.565 63.200 0.158 0.000 1.017 46 S HN 0.299 nan 8.310 nan 0.000 0.482 47 V N 2.782 122.799 119.914 0.172 0.000 2.443 47 V HA 0.275 4.395 4.120 -0.000 0.000 0.293 47 V C -0.080 176.097 176.094 0.138 0.000 1.021 47 V CA -0.895 61.508 62.300 0.171 0.000 0.848 47 V CB 1.181 33.127 31.823 0.206 0.000 0.998 47 V HN 0.990 nan 8.190 nan 0.000 0.424 48 c N 4.596 123.260 118.600 0.107 0.000 2.637 48 c HA 0.631 5.201 4.570 -0.000 0.000 0.418 48 c C 1.044 175.262 174.090 0.214 0.000 1.319 48 c CA 0.052 56.446 56.329 0.108 0.000 1.949 48 c CB -0.002 42.557 42.510 0.083 0.000 2.639 48 c HN 1.028 nan 8.230 nan 0.000 0.594 49 T N 0.907 115.550 114.554 0.149 0.000 2.896 49 T HA 0.374 4.724 4.350 -0.000 0.000 0.297 49 T C -0.766 173.740 174.700 -0.324 0.000 1.108 49 T CA -0.677 61.414 62.100 -0.014 0.000 1.004 49 T CB 1.340 70.179 68.868 -0.048 0.000 1.159 49 T HN 0.553 nan 8.240 nan 0.000 0.499 50 N N 2.411 120.659 118.700 -0.754 0.000 2.420 50 N HA 0.331 5.071 4.740 -0.000 0.000 0.249 50 N C -1.646 173.540 175.510 -0.540 0.000 1.033 50 N CA -2.390 50.093 53.050 -0.946 0.000 0.944 50 N CB 1.388 39.207 38.487 -1.113 0.000 1.113 50 N HN 0.371 nan 8.380 nan 0.000 0.502 51 P HA -0.097 nan 4.420 nan 0.000 0.228 51 P C 0.871 178.007 177.300 -0.273 0.000 1.151 51 P CA 0.888 63.807 63.100 -0.302 0.000 0.770 51 P CB 0.103 31.683 31.700 -0.200 0.000 0.786 52 S N -2.460 113.079 115.700 -0.268 0.000 2.562 52 S HA 0.003 4.473 4.470 -0.000 0.000 0.221 52 S C 0.623 175.088 174.600 -0.224 0.000 0.975 52 S CA -0.149 57.928 58.200 -0.205 0.000 0.918 52 S CB -0.795 62.314 63.200 -0.152 0.000 0.772 52 S HN -0.042 nan 8.310 nan 0.000 0.531 53 D N 2.321 122.522 120.400 -0.333 0.000 2.308 53 D HA 0.203 4.843 4.640 -0.000 0.000 0.251 53 D C 0.888 176.968 176.300 -0.366 0.000 1.127 53 D CA -0.107 53.682 54.000 -0.352 0.000 0.876 53 D CB 1.417 41.882 40.800 -0.558 0.000 1.176 53 D HN 0.257 nan 8.370 nan 0.000 0.446 54 K N 3.599 123.890 120.400 -0.181 0.000 2.063 54 K HA -0.137 4.183 4.320 -0.000 0.000 0.208 54 K C 2.038 178.555 176.600 -0.139 0.000 1.048 54 K CA 1.189 57.404 56.287 -0.121 0.000 0.928 54 K CB -0.082 32.402 32.500 -0.028 0.000 0.713 54 K HN 0.684 nan 8.250 nan 0.000 0.442 55 W N 0.399 121.578 121.300 -0.203 0.000 2.342 55 W HA -0.149 4.509 4.660 -0.003 0.000 0.297 55 W C 1.317 177.548 176.519 -0.480 0.000 1.213 55 W CA 0.564 57.700 57.345 -0.347 0.000 1.251 55 W CB -0.970 28.235 29.460 -0.426 0.000 1.136 55 W HN -0.123 nan 8.180 nan 0.000 0.526 56 V N 2.245 121.496 119.914 -1.105 0.000 2.295 56 V HA -0.317 3.803 4.120 -0.000 0.000 0.246 56 V C 2.977 178.887 176.094 -0.308 0.000 1.049 56 V CA 2.302 64.096 62.300 -0.844 0.000 1.024 56 V CB -0.941 30.341 31.823 -0.902 0.000 0.648 56 V HN 0.125 nan 8.190 nan 0.000 0.447 57 Q N -0.403 119.227 119.800 -0.284 0.000 2.119 57 Q HA -0.177 4.163 4.340 -0.000 0.000 0.201 57 Q C 2.042 178.005 176.000 -0.061 0.000 0.972 57 Q CA 1.434 57.143 55.803 -0.157 0.000 0.847 57 Q CB -0.549 28.104 28.738 -0.141 0.000 0.903 57 Q HN 0.627 nan 8.270 nan 0.000 0.433 58 D N -0.275 120.108 120.400 -0.028 0.000 2.117 58 D HA -0.155 4.485 4.640 -0.000 0.000 0.197 58 D C 1.851 178.272 176.300 0.202 0.000 0.987 58 D CA 0.947 54.993 54.000 0.077 0.000 0.829 58 D CB -0.262 40.599 40.800 0.101 0.000 0.961 58 D HN 0.219 nan 8.370 nan 0.000 0.460 59 Y N 1.016 121.317 120.300 0.002 0.000 2.097 59 Y HA -0.120 4.429 4.550 -0.001 0.000 0.282 59 Y C 2.538 178.430 175.900 -0.013 0.000 1.152 59 Y CA 0.139 58.240 58.100 0.002 0.000 1.136 59 Y CB -0.979 37.453 38.460 -0.046 0.000 0.975 59 Y HN 0.003 nan 8.280 nan 0.000 0.498 60 I N -0.142 120.478 120.570 0.083 0.000 2.163 60 I HA -0.373 3.796 4.170 -0.000 0.000 0.243 60 I C 2.405 178.501 176.117 -0.034 0.000 1.085 60 I CA 1.548 62.739 61.300 -0.181 0.000 1.347 60 I CB -0.432 37.334 38.000 -0.390 0.000 1.044 60 I HN 0.137 nan 8.210 nan 0.000 0.408 61 K N 0.540 120.942 120.400 0.003 0.000 2.034 61 K HA -0.246 4.073 4.320 -0.000 0.000 0.214 61 K C 1.787 178.415 176.600 0.047 0.000 1.051 61 K CA 2.049 58.352 56.287 0.028 0.000 0.931 61 K CB -0.265 32.251 32.500 0.027 0.000 0.715 61 K HN 0.311 nan 8.250 nan 0.000 0.446 62 D N 0.271 120.706 120.400 0.058 0.000 2.178 62 D HA -0.069 4.571 4.640 -0.000 0.000 0.202 62 D C 1.130 177.461 176.300 0.051 0.000 0.974 62 D CA 0.990 55.017 54.000 0.046 0.000 0.841 62 D CB 0.031 40.851 40.800 0.033 0.000 0.953 62 D HN 0.199 nan 8.370 nan 0.000 0.478 63 M N 0.000 119.646 119.600 0.076 0.000 2.572 63 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 63 M CA 0.000 55.373 55.300 0.121 0.000 0.988 63 M CB 0.000 32.726 32.600 0.210 0.000 1.302 63 M HN 0.000 nan 8.290 nan 0.000 0.411