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 1cea_1_A DATA FIRST_RESID 1 DATA SEQUENCE cKTGNGKNYR GTMSKTKNGI TcQKWSSTSP HRPRFSPATH PSEGLEENYc DATA SEQUENCE RNPDNDPQGP WcYTTDPEKR YDYcDILEc 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 c HA 0.000 nan 4.570 nan 0.000 0.325 1 c C 0.000 174.210 174.090 0.200 0.000 1.270 1 c CA 0.000 56.406 56.329 0.129 0.000 1.963 1 c CB 0.000 42.547 42.510 0.062 0.000 2.134 2 K N 0.553 121.015 120.400 0.102 0.000 2.244 2 K HA 0.699 5.019 4.320 0.000 0.000 0.260 2 K C -0.923 175.705 176.600 0.046 0.000 0.951 2 K CA 0.204 56.535 56.287 0.072 0.000 0.826 2 K CB 1.938 34.407 32.500 -0.052 0.000 1.108 2 K HN 0.896 nan 8.250 nan 0.000 0.433 3 T N 1.959 116.545 114.554 0.054 0.000 2.829 3 T HA 0.566 4.916 4.350 0.000 0.000 0.280 3 T C 0.399 175.114 174.700 0.026 0.000 0.999 3 T CA 0.836 62.955 62.100 0.031 0.000 0.983 3 T CB 1.192 70.077 68.868 0.027 0.000 0.968 3 T HN 0.899 nan 8.240 nan 0.000 0.446 4 G N 4.910 113.719 108.800 0.015 0.000 2.557 4 G HA2 -0.364 3.596 3.960 0.000 0.000 0.292 4 G HA3 -0.364 3.596 3.960 0.000 0.000 0.292 4 G C 0.699 175.606 174.900 0.011 0.000 1.162 4 G CA 0.924 46.031 45.100 0.012 0.000 0.964 4 G HN 1.180 nan 8.290 nan 0.000 0.541 5 N N 1.510 120.222 118.700 0.020 0.000 2.280 5 N HA 0.419 5.160 4.740 0.000 0.000 0.192 5 N C 1.543 177.079 175.510 0.043 0.000 1.109 5 N CA 1.086 54.153 53.050 0.029 0.000 0.855 5 N CB 0.456 38.963 38.487 0.034 0.000 0.974 5 N HN 2.200 nan 8.380 nan 0.000 0.482 6 G N 1.357 110.182 108.800 0.041 0.000 2.160 6 G HA2 -0.401 3.560 3.960 0.000 0.000 0.251 6 G HA3 -0.401 3.560 3.960 0.000 0.000 0.251 6 G C 0.949 175.909 174.900 0.099 0.000 1.008 6 G CA 0.629 45.769 45.100 0.067 0.000 0.724 6 G HN 0.464 nan 8.290 nan 0.000 0.514 7 K N 0.817 121.256 120.400 0.065 0.000 2.107 7 K HA -0.142 4.178 4.320 0.000 0.000 0.211 7 K C 1.733 178.352 176.600 0.031 0.000 1.049 7 K CA 2.465 58.777 56.287 0.042 0.000 0.927 7 K CB -0.597 31.924 32.500 0.035 0.000 0.714 7 K HN 0.656 nan 8.250 nan 0.000 0.452 8 N N -0.976 117.750 118.700 0.043 0.000 2.322 8 N HA -0.032 4.708 4.740 0.000 0.000 0.194 8 N C -0.742 174.776 175.510 0.014 0.000 1.126 8 N CA -0.359 52.700 53.050 0.016 0.000 0.845 8 N CB 0.073 38.566 38.487 0.010 0.000 0.976 8 N HN 0.145 nan 8.380 nan 0.000 0.475 9 Y N 2.410 122.684 120.300 -0.043 0.000 2.632 9 Y HA -0.012 4.538 4.550 0.000 0.000 0.329 9 Y C 0.140 176.006 175.900 -0.057 0.000 1.174 9 Y CA 0.117 58.191 58.100 -0.044 0.000 1.469 9 Y CB 0.376 38.815 38.460 -0.034 0.000 1.242 9 Y HN -0.045 nan 8.280 nan 0.000 0.540 10 R N 5.060 125.045 120.500 -0.858 0.000 2.648 10 R HA 0.275 4.615 4.340 0.000 0.000 0.341 10 R C 0.161 176.018 176.300 -0.738 0.000 1.154 10 R CA 0.003 55.725 56.100 -0.630 0.000 1.228 10 R CB 0.208 30.327 30.300 -0.302 0.000 1.311 10 R HN 0.841 nan 8.270 nan 0.000 0.659 11 G N 0.001 107.978 108.800 -1.372 0.000 2.543 11 G HA2 0.261 4.221 3.960 0.000 0.000 0.290 11 G HA3 0.261 4.221 3.960 0.000 0.000 0.290 11 G C 0.492 175.111 174.900 -0.467 0.000 1.310 11 G CA -0.120 44.559 45.100 -0.702 0.000 1.025 11 G HN 0.119 nan 8.290 nan 0.000 0.502 12 T N -1.999 112.354 114.554 -0.335 0.000 3.248 12 T HA 0.331 4.681 4.350 0.000 0.000 0.271 12 T C 0.752 175.379 174.700 -0.121 0.000 1.005 12 T CA -0.416 61.323 62.100 -0.603 0.000 0.902 12 T CB -0.106 68.336 68.868 -0.709 0.000 1.102 12 T HN 0.180 nan 8.240 nan 0.000 0.548 13 M N 3.124 122.792 119.600 0.113 0.000 2.238 13 M HA 0.224 4.704 4.480 0.000 0.000 0.350 13 M C 0.982 177.412 176.300 0.216 0.000 1.321 13 M CA 0.223 55.607 55.300 0.140 0.000 1.097 13 M CB 0.957 33.620 32.600 0.106 0.000 1.713 13 M HN 0.547 nan 8.290 nan 0.000 0.455 14 S N 1.698 117.509 115.700 0.185 0.000 2.733 14 S HA 0.310 4.780 4.470 0.000 0.000 0.247 14 S C 0.103 174.759 174.600 0.093 0.000 1.043 14 S CA -0.525 57.791 58.200 0.194 0.000 1.066 14 S CB 0.747 64.100 63.200 0.254 0.000 1.045 14 S HN 0.600 nan 8.310 nan 0.000 0.586 15 K N 2.394 122.838 120.400 0.073 0.000 2.328 15 K HA 0.615 4.935 4.320 0.000 0.000 0.246 15 K C 0.133 176.755 176.600 0.036 0.000 0.955 15 K CA -0.298 56.014 56.287 0.043 0.000 0.817 15 K CB 1.898 34.420 32.500 0.038 0.000 1.208 15 K HN 0.275 nan 8.250 nan 0.000 0.432 16 T N -1.450 113.119 114.554 0.025 0.000 2.770 16 T HA 0.130 4.480 4.350 0.000 0.000 0.281 16 T C 1.162 175.881 174.700 0.031 0.000 0.981 16 T CA -0.277 61.840 62.100 0.027 0.000 0.955 16 T CB 0.644 69.518 68.868 0.010 0.000 1.060 16 T HN 0.675 nan 8.240 nan 0.000 0.531 17 K N 0.713 121.139 120.400 0.043 0.000 2.147 17 K HA -0.161 4.160 4.320 0.000 0.000 0.205 17 K C 1.133 177.746 176.600 0.023 0.000 1.049 17 K CA 1.890 58.200 56.287 0.038 0.000 0.936 17 K CB -0.657 31.879 32.500 0.060 0.000 0.722 17 K HN 0.710 nan 8.250 nan 0.000 0.446 18 N N 0.182 118.892 118.700 0.017 0.000 2.383 18 N HA 0.090 4.830 4.740 0.000 0.000 0.192 18 N C 0.653 176.168 175.510 0.008 0.000 1.141 18 N CA 0.411 53.465 53.050 0.008 0.000 0.851 18 N CB 0.698 39.185 38.487 -0.000 0.000 0.976 18 N HN 0.506 nan 8.380 nan 0.000 0.465 19 G N 1.125 109.933 108.800 0.012 0.000 2.179 19 G HA2 -0.303 3.657 3.960 0.000 0.000 0.260 19 G HA3 -0.303 3.657 3.960 0.000 0.000 0.260 19 G C 0.165 175.072 174.900 0.013 0.000 0.977 19 G CA 0.151 45.259 45.100 0.013 0.000 0.641 19 G HN 0.401 nan 8.290 nan 0.000 0.533 20 I N 1.909 122.485 120.570 0.010 0.000 2.496 20 I HA 0.624 4.794 4.170 0.000 0.000 0.285 20 I C 0.849 176.972 176.117 0.011 0.000 1.080 20 I CA 0.176 61.482 61.300 0.010 0.000 1.404 20 I CB 1.207 39.212 38.000 0.008 0.000 1.403 20 I HN 0.210 nan 8.210 nan 0.000 0.539 21 T N 7.173 121.734 114.554 0.011 0.000 2.888 21 T HA 0.208 4.559 4.350 0.000 0.000 0.301 21 T C 0.295 174.994 174.700 -0.003 0.000 1.001 21 T CA -0.417 61.689 62.100 0.009 0.000 1.147 21 T CB -0.470 68.404 68.868 0.011 0.000 0.931 21 T HN 0.782 nan 8.240 nan 0.000 0.541 22 c N 4.614 123.205 118.600 -0.015 0.000 2.649 22 c HA 0.341 4.911 4.570 0.000 0.000 0.377 22 c C 0.806 174.847 174.090 -0.081 0.000 1.321 22 c CA -0.649 55.642 56.329 -0.062 0.000 2.368 22 c CB 0.340 42.788 42.510 -0.104 0.000 2.597 22 c HN 0.871 nan 8.230 nan 0.000 0.678 23 Q N 0.830 120.560 119.800 -0.116 0.000 2.222 23 Q HA 0.283 4.623 4.340 0.000 0.000 0.252 23 Q C -0.604 175.248 176.000 -0.247 0.000 0.926 23 Q CA -0.399 55.340 55.803 -0.106 0.000 0.899 23 Q CB 0.770 29.502 28.738 -0.011 0.000 1.250 23 Q HN 0.619 nan 8.270 nan 0.000 0.441 24 K N 2.098 122.406 120.400 -0.153 0.000 2.326 24 K HA -0.011 4.309 4.320 0.000 0.000 0.275 24 K C 0.168 176.736 176.600 -0.054 0.000 1.018 24 K CA 0.014 56.232 56.287 -0.114 0.000 0.962 24 K CB 0.530 33.007 32.500 -0.037 0.000 0.953 24 K HN 0.622 nan 8.250 nan 0.000 0.475 25 W N 0.953 122.274 121.300 0.034 0.000 2.699 25 W HA -0.108 4.552 4.660 -0.001 0.000 0.249 25 W C 1.764 178.320 176.519 0.062 0.000 1.280 25 W CA 0.634 58.033 57.345 0.090 0.000 1.345 25 W CB -0.143 29.356 29.460 0.065 0.000 1.128 25 W HN 0.609 nan 8.180 nan 0.000 0.642 26 S N -1.627 114.208 115.700 0.225 0.000 2.540 26 S HA 0.169 4.640 4.470 0.000 0.000 0.218 26 S C 0.787 175.430 174.600 0.072 0.000 0.977 26 S CA -0.124 58.156 58.200 0.133 0.000 0.918 26 S CB -0.183 63.078 63.200 0.100 0.000 0.806 26 S HN 0.011 nan 8.310 nan 0.000 0.496 27 S N 1.706 117.439 115.700 0.055 0.000 2.654 27 S HA 0.536 5.006 4.470 0.000 0.000 0.283 27 S C 0.175 174.776 174.600 0.002 0.000 1.180 27 S CA -0.223 57.985 58.200 0.013 0.000 1.021 27 S CB 1.316 64.513 63.200 -0.005 0.000 1.018 27 S HN 0.343 nan 8.310 nan 0.000 0.532 28 T N 0.270 114.815 114.554 -0.016 0.000 3.448 28 T HA 0.500 4.851 4.350 0.000 0.000 0.271 28 T C -0.240 174.431 174.700 -0.048 0.000 1.002 28 T CA -0.455 61.625 62.100 -0.032 0.000 0.995 28 T CB -0.482 68.372 68.868 -0.023 0.000 1.153 28 T HN 0.702 nan 8.240 nan 0.000 0.510 29 S N 1.295 116.959 115.700 -0.060 0.000 2.548 29 S HA 0.473 4.943 4.470 0.000 0.000 0.278 29 S C -2.459 172.068 174.600 -0.120 0.000 1.150 29 S CA -1.024 57.117 58.200 -0.097 0.000 0.907 29 S CB 1.948 65.102 63.200 -0.076 0.000 1.108 29 S HN -0.046 nan 8.310 nan 0.000 0.459 30 P HA 0.023 nan 4.420 nan 0.000 0.220 30 P C -0.297 176.764 177.300 -0.398 0.000 1.148 30 P CA 1.154 64.029 63.100 -0.374 0.000 0.803 30 P CB -0.310 31.011 31.700 -0.632 0.000 0.782 31 H N -0.931 118.110 119.070 -0.048 0.000 2.466 31 H HA 0.463 5.019 4.556 -0.000 0.000 0.338 31 H C 0.122 175.338 175.328 -0.186 0.000 1.091 31 H CA -0.945 55.043 56.048 -0.099 0.000 1.207 31 H CB 1.291 31.010 29.762 -0.072 0.000 1.466 31 H HN -0.223 nan 8.280 nan 0.000 0.493 32 R N 3.983 124.450 120.500 -0.055 0.000 2.210 32 R HA 0.199 4.539 4.340 0.000 0.000 0.338 32 R C -2.498 173.650 176.300 -0.253 0.000 1.062 32 R CA -1.668 54.364 56.100 -0.114 0.000 0.902 32 R CB 0.270 30.538 30.300 -0.053 0.000 1.050 32 R HN 0.447 nan 8.270 nan 0.000 0.461 33 P HA 0.079 nan 4.420 nan 0.000 0.269 33 P C 0.088 177.349 177.300 -0.065 0.000 1.209 33 P CA 0.053 62.857 63.100 -0.493 0.000 0.776 33 P CB 0.950 32.595 31.700 -0.091 0.000 0.876 34 R N 1.353 121.914 120.500 0.101 0.000 2.140 34 R HA 0.152 4.492 4.340 0.000 0.000 0.213 34 R C 0.544 176.839 176.300 -0.009 0.000 1.059 34 R CA 0.995 57.117 56.100 0.036 0.000 1.000 34 R CB -0.939 29.361 30.300 -0.001 0.000 0.910 34 R HN 0.476 nan 8.270 nan 0.000 0.455 35 F N 0.766 120.925 119.950 0.348 0.000 2.426 35 F HA 0.559 5.086 4.527 0.001 0.000 0.348 35 F C 0.468 176.470 175.800 0.337 0.000 1.124 35 F CA -0.290 57.819 58.000 0.182 0.000 1.008 35 F CB 2.387 41.451 39.000 0.106 0.000 1.139 35 F HN 0.309 nan 8.300 nan 0.000 0.452 36 S N 2.865 118.829 115.700 0.441 0.000 2.636 36 S HA 0.492 4.962 4.470 0.000 0.000 0.268 36 S C -2.725 172.007 174.600 0.220 0.000 1.159 36 S CA -1.239 57.158 58.200 0.329 0.000 0.815 36 S CB 1.777 65.154 63.200 0.295 0.000 1.130 36 S HN 0.119 nan 8.310 nan 0.000 0.471 37 P HA 0.036 nan 4.420 nan 0.000 0.218 37 P C 1.529 178.873 177.300 0.073 0.000 1.148 37 P CA 2.121 65.266 63.100 0.075 0.000 0.822 37 P CB -0.373 31.357 31.700 0.050 0.000 0.784 38 A N -1.271 121.599 122.820 0.084 0.000 1.972 38 A HA -0.125 4.195 4.320 0.000 0.000 0.219 38 A C 2.224 179.827 177.584 0.031 0.000 1.169 38 A CA 2.196 54.263 52.037 0.050 0.000 0.635 38 A CB -1.541 17.489 19.000 0.050 0.000 0.810 38 A HN 0.175 nan 8.150 nan 0.000 0.446 39 T N -1.652 112.940 114.554 0.063 0.000 3.046 39 T HA 0.115 4.465 4.350 0.000 0.000 0.242 39 T C 0.028 174.582 174.700 -0.243 0.000 1.018 39 T CA 0.804 62.879 62.100 -0.042 0.000 1.131 39 T CB -0.073 68.868 68.868 0.121 0.000 0.904 39 T HN 0.609 nan 8.240 nan 0.000 0.459 40 H N 0.646 119.750 119.070 0.057 0.000 2.336 40 H HA 0.306 4.862 4.556 0.000 0.000 0.230 40 H C -2.080 173.245 175.328 -0.006 0.000 1.426 40 H CA -1.869 54.211 56.048 0.053 0.000 1.359 40 H CB 0.848 30.687 29.762 0.128 0.000 1.555 40 H HN 0.134 nan 8.280 nan 0.000 0.512 41 P HA -0.061 nan 4.420 nan 0.000 0.229 41 P C 0.576 177.875 177.300 -0.003 0.000 1.160 41 P CA 0.725 63.833 63.100 0.013 0.000 0.777 41 P CB 0.451 32.151 31.700 0.001 0.000 0.814 42 S N -0.943 114.761 115.700 0.007 0.000 2.583 42 S HA 0.197 4.667 4.470 0.000 0.000 0.239 42 S C 0.984 175.571 174.600 -0.021 0.000 0.966 42 S CA -0.216 57.980 58.200 -0.007 0.000 0.973 42 S CB -0.164 63.038 63.200 0.004 0.000 0.794 42 S HN 0.001 nan 8.310 nan 0.000 0.463 43 E N 1.188 121.363 120.200 -0.042 0.000 2.526 43 E HA 0.233 4.583 4.350 0.000 0.000 0.208 43 E C 1.045 177.534 176.600 -0.186 0.000 0.997 43 E CA 0.076 56.413 56.400 -0.105 0.000 0.961 43 E CB 0.255 29.892 29.700 -0.106 0.000 1.030 43 E HN 0.576 nan 8.360 nan 0.000 0.483 44 G N 2.222 110.934 108.800 -0.146 0.000 2.338 44 G HA2 -0.267 3.693 3.960 0.000 0.000 0.296 44 G HA3 -0.267 3.693 3.960 0.000 0.000 0.296 44 G C -0.066 174.675 174.900 -0.265 0.000 1.040 44 G CA 0.035 45.041 45.100 -0.157 0.000 1.004 44 G HN 0.129 nan 8.290 nan 0.000 0.509 45 L N 1.494 122.491 121.223 -0.376 0.000 2.384 45 L HA 0.322 4.662 4.340 0.000 0.000 0.258 45 L C 1.011 177.703 176.870 -0.298 0.000 1.266 45 L CA -0.256 54.128 54.840 -0.760 0.000 1.162 45 L CB -0.224 41.358 42.059 -0.796 0.000 1.375 45 L HN 0.610 nan 8.230 nan 0.000 0.420 46 E N 2.108 122.262 120.200 -0.078 0.000 2.191 46 E HA 0.369 4.719 4.350 0.000 0.000 0.274 46 E C -0.244 176.350 176.600 -0.009 0.000 0.948 46 E CA -0.619 55.813 56.400 0.052 0.000 0.802 46 E CB 1.697 31.461 29.700 0.106 0.000 1.137 46 E HN 0.248 nan 8.360 nan 0.000 0.397 47 E N 2.058 122.167 120.200 -0.153 0.000 3.498 47 E HA -0.311 4.040 4.350 0.000 0.000 0.395 47 E C 0.526 177.021 176.600 -0.174 0.000 1.577 47 E CA 2.111 58.304 56.400 -0.345 0.000 1.700 47 E CB -1.084 28.052 29.700 -0.940 0.000 1.647 47 E HN 0.929 nan 8.360 nan 0.000 0.442 48 N N 0.639 119.113 118.700 -0.377 0.000 2.328 48 N HA 0.035 4.775 4.740 0.000 0.000 0.247 48 N C -0.720 174.818 175.510 0.046 0.000 1.165 48 N CA -0.090 52.857 53.050 -0.171 0.000 0.873 48 N CB -0.283 38.114 38.487 -0.150 0.000 1.125 48 N HN 0.136 nan 8.380 nan 0.000 0.513 49 Y N 0.618 121.067 120.300 0.248 0.000 2.465 49 Y HA 0.187 4.737 4.550 0.001 0.000 0.331 49 Y C 1.170 177.297 175.900 0.377 0.000 1.102 49 Y CA -1.962 56.290 58.100 0.254 0.000 1.358 49 Y CB -0.070 38.490 38.460 0.167 0.000 1.213 49 Y HN 0.034 nan 8.280 nan 0.000 0.525 50 c N 6.350 125.192 118.600 0.404 0.000 2.523 50 c HA 0.188 4.759 4.570 0.000 0.000 0.406 50 c C 0.837 175.113 174.090 0.310 0.000 1.449 50 c CA -0.370 56.124 56.329 0.276 0.000 1.588 50 c CB -1.339 41.261 42.510 0.150 0.000 2.514 50 c HN 0.702 nan 8.230 nan 0.000 0.606 51 R N 2.462 123.011 120.500 0.081 0.000 2.947 51 R HA 0.434 4.774 4.340 0.000 0.000 0.253 51 R C -0.769 175.274 176.300 -0.429 0.000 1.208 51 R CA -0.809 55.214 56.100 -0.129 0.000 1.012 51 R CB 0.794 30.871 30.300 -0.373 0.000 1.267 51 R HN 0.556 nan 8.270 nan 0.000 0.473 52 N N 1.383 119.901 118.700 -0.303 0.000 2.703 52 N HA 0.221 4.961 4.740 0.000 0.000 0.283 52 N C -2.109 173.321 175.510 -0.133 0.000 1.851 52 N CA -1.534 51.452 53.050 -0.106 0.000 0.826 52 N CB 0.758 39.287 38.487 0.070 0.000 1.239 52 N HN 0.153 nan 8.380 nan 0.000 0.495 53 P HA -0.036 nan 4.420 nan 0.000 0.225 53 P C 0.180 177.332 177.300 -0.248 0.000 1.148 53 P CA 1.215 64.073 63.100 -0.403 0.000 0.779 53 P CB 0.291 31.533 31.700 -0.763 0.000 0.780 54 D N -2.842 117.448 120.400 -0.184 0.000 2.479 54 D HA -0.015 4.625 4.640 0.000 0.000 0.218 54 D C 0.288 176.625 176.300 0.062 0.000 1.177 54 D CA -0.745 53.249 54.000 -0.010 0.000 0.830 54 D CB -1.335 39.459 40.800 -0.009 0.000 1.014 54 D HN -0.032 nan 8.370 nan 0.000 0.503 55 N N 1.356 120.098 118.700 0.070 0.000 2.714 55 N HA -0.181 4.559 4.740 0.000 0.000 0.253 55 N C -0.923 174.641 175.510 0.089 0.000 1.024 55 N CA 0.499 53.596 53.050 0.080 0.000 0.726 55 N CB -0.896 37.627 38.487 0.060 0.000 0.908 55 N HN 0.392 nan 8.380 nan 0.000 0.542 56 D N 0.763 121.247 120.400 0.139 0.000 2.383 56 D HA 0.148 4.788 4.640 0.000 0.000 0.252 56 D C -1.175 175.175 176.300 0.084 0.000 1.166 56 D CA -1.673 52.392 54.000 0.108 0.000 0.879 56 D CB 1.090 41.971 40.800 0.136 0.000 1.164 56 D HN 0.205 nan 8.370 nan 0.000 0.462 57 P HA -0.157 nan 4.420 nan 0.000 0.219 57 P C 1.110 178.387 177.300 -0.037 0.000 1.146 57 P CA 1.068 64.166 63.100 -0.002 0.000 0.808 57 P CB 0.224 31.913 31.700 -0.019 0.000 0.779 58 Q N -0.737 119.013 119.800 -0.085 0.000 2.291 58 Q HA 0.090 4.430 4.340 0.000 0.000 0.206 58 Q C 0.952 176.908 176.000 -0.073 0.000 0.976 58 Q CA 0.921 56.573 55.803 -0.252 0.000 0.875 58 Q CB -0.314 27.936 28.738 -0.813 0.000 0.927 58 Q HN 0.280 nan 8.270 nan 0.000 0.450 59 G N 0.637 109.515 108.800 0.130 0.000 2.603 59 G HA2 -0.156 3.804 3.960 0.000 0.000 0.686 59 G HA3 -0.156 3.804 3.960 0.000 0.000 0.686 59 G C -2.886 172.254 174.900 0.399 0.000 1.286 59 G CA -1.115 44.097 45.100 0.185 0.000 0.871 59 G HN -0.050 nan 8.290 nan 0.000 0.568 60 P HA 0.261 nan 4.420 nan 0.000 0.266 60 P C 0.308 177.769 177.300 0.268 0.000 1.180 60 P CA 0.934 64.090 63.100 0.093 0.000 0.765 60 P CB 0.155 31.798 31.700 -0.095 0.000 0.806 61 W N 0.603 121.948 121.300 0.075 0.000 2.874 61 W HA 0.601 5.262 4.660 0.001 0.000 0.403 61 W C -1.615 174.880 176.519 -0.040 0.000 1.144 61 W CA -0.859 56.456 57.345 -0.051 0.000 1.175 61 W CB 0.436 29.724 29.460 -0.286 0.000 1.483 61 W HN 0.678 nan 8.180 nan 0.000 0.591 62 c N -1.012 117.624 118.600 0.061 0.000 3.307 62 c HA 0.638 5.208 4.570 0.000 0.000 0.333 62 c C -1.305 172.666 174.090 -0.199 0.000 1.291 62 c CA -1.004 55.104 56.329 -0.368 0.000 1.273 62 c CB 0.754 43.050 42.510 -0.357 0.000 1.580 62 c HN 0.581 nan 8.230 nan 0.000 0.481 63 Y N 1.564 121.753 120.300 -0.185 0.000 2.393 63 Y HA 0.456 5.007 4.550 0.000 0.000 0.338 63 Y C 1.407 177.279 175.900 -0.047 0.000 1.029 63 Y CA 0.338 58.426 58.100 -0.021 0.000 1.239 63 Y CB 0.599 39.065 38.460 0.010 0.000 1.170 63 Y HN 0.755 nan 8.280 nan 0.000 0.515 64 T N 1.373 116.026 114.554 0.167 0.000 2.882 64 T HA 0.082 4.432 4.350 0.000 0.000 0.287 64 T C 1.212 176.014 174.700 0.169 0.000 1.014 64 T CA -0.205 61.964 62.100 0.116 0.000 1.049 64 T CB 0.755 69.682 68.868 0.097 0.000 1.001 64 T HN 0.790 nan 8.240 nan 0.000 0.525 65 T N -1.393 113.202 114.554 0.068 0.000 3.148 65 T HA 0.056 4.406 4.350 0.000 0.000 0.253 65 T C 0.389 175.101 174.700 0.021 0.000 1.134 65 T CA -0.308 61.807 62.100 0.024 0.000 1.051 65 T CB -0.118 68.747 68.868 -0.005 0.000 0.959 65 T HN 0.444 nan 8.240 nan 0.000 0.525 66 D N 2.717 123.168 120.400 0.085 0.000 2.325 66 D HA 0.226 4.866 4.640 0.000 0.000 0.251 66 D C -1.498 174.889 176.300 0.146 0.000 1.196 66 D CA -2.713 51.334 54.000 0.079 0.000 0.866 66 D CB 1.811 42.650 40.800 0.065 0.000 1.101 66 D HN 0.002 nan 8.370 nan 0.000 0.476 67 P HA -0.112 nan 4.420 nan 0.000 0.218 67 P C 0.387 177.824 177.300 0.229 0.000 1.148 67 P CA 0.977 64.063 63.100 -0.023 0.000 0.822 67 P CB 0.351 32.002 31.700 -0.082 0.000 0.784 68 E N -1.012 119.279 120.200 0.152 0.000 2.465 68 E HA 0.035 4.385 4.350 0.000 0.000 0.191 68 E C 0.380 177.028 176.600 0.081 0.000 1.053 68 E CA 0.296 56.760 56.400 0.107 0.000 0.869 68 E CB -0.186 29.546 29.700 0.053 0.000 0.977 68 E HN 0.044 nan 8.360 nan 0.000 0.483 69 K N 0.093 120.556 120.400 0.106 0.000 2.764 69 K HA 0.224 4.545 4.320 0.000 0.000 0.239 69 K C 0.127 176.681 176.600 -0.077 0.000 1.048 69 K CA -0.335 55.958 56.287 0.010 0.000 1.057 69 K CB 0.281 32.788 32.500 0.012 0.000 1.251 69 K HN -0.158 nan 8.250 nan 0.000 0.524 70 R N 1.847 122.194 120.500 -0.255 0.000 2.080 70 R HA -0.102 4.238 4.340 0.000 0.000 0.236 70 R C -0.050 176.177 176.300 -0.122 0.000 1.137 70 R CA 2.112 57.875 56.100 -0.562 0.000 0.943 70 R CB -0.050 30.135 30.300 -0.191 0.000 0.846 70 R HN 0.652 nan 8.270 nan 0.000 0.431 71 Y N -2.291 117.899 120.300 -0.184 0.000 2.689 71 Y HA 0.651 5.201 4.550 -0.000 0.000 0.333 71 Y C -1.722 174.053 175.900 -0.209 0.000 1.190 71 Y CA -1.983 55.999 58.100 -0.197 0.000 1.063 71 Y CB 1.294 39.557 38.460 -0.328 0.000 1.294 71 Y HN -0.020 nan 8.280 nan 0.000 0.466 72 D N -0.798 119.273 120.400 -0.548 0.000 2.720 72 D HA 0.265 4.905 4.640 0.000 0.000 0.239 72 D C -2.116 174.045 176.300 -0.232 0.000 1.218 72 D CA -0.650 53.047 54.000 -0.504 0.000 0.748 72 D CB 1.157 41.801 40.800 -0.261 0.000 1.387 72 D HN 0.526 nan 8.370 nan 0.000 0.438 73 Y N 0.349 120.692 120.300 0.071 0.000 2.309 73 Y HA 0.384 4.934 4.550 -0.000 0.000 0.327 73 Y C 0.791 176.735 175.900 0.074 0.000 1.172 73 Y CA -0.259 57.929 58.100 0.147 0.000 1.280 73 Y CB 0.756 39.273 38.460 0.094 0.000 1.234 73 Y HN 0.274 nan 8.280 nan 0.000 0.512 74 c N 1.657 120.382 118.600 0.208 0.000 2.335 74 c HA 0.298 4.868 4.570 0.000 0.000 0.363 74 c C -0.029 174.095 174.090 0.056 0.000 1.198 74 c CA -0.971 55.411 56.329 0.089 0.000 2.279 74 c CB 1.011 43.545 42.510 0.040 0.000 2.334 74 c HN 0.659 nan 8.230 nan 0.000 0.559 75 D N 1.881 122.289 120.400 0.013 0.000 2.473 75 D HA 0.420 5.060 4.640 0.000 0.000 0.226 75 D C -0.694 175.574 176.300 -0.054 0.000 1.089 75 D CA -0.018 53.976 54.000 -0.011 0.000 0.883 75 D CB 0.463 41.264 40.800 0.002 0.000 1.029 75 D HN 0.230 nan 8.370 nan 0.000 0.517 76 I N 3.297 123.804 120.570 -0.105 0.000 2.412 76 I HA 0.274 4.444 4.170 0.000 0.000 0.296 76 I C 0.076 176.134 176.117 -0.098 0.000 0.987 76 I CA -1.073 60.128 61.300 -0.165 0.000 1.180 76 I CB 1.214 38.956 38.000 -0.430 0.000 1.340 76 I HN 0.099 nan 8.210 nan 0.000 0.455 77 L N 4.954 126.142 121.223 -0.058 0.000 2.349 77 L HA 0.269 4.610 4.340 0.000 0.000 0.275 77 L C 0.901 177.761 176.870 -0.017 0.000 1.115 77 L CA -0.247 54.577 54.840 -0.026 0.000 0.820 77 L CB -0.243 41.810 42.059 -0.010 0.000 1.135 77 L HN 0.458 nan 8.230 nan 0.000 0.445 78 E N 0.917 121.108 120.200 -0.014 0.000 2.415 78 E HA -0.021 4.329 4.350 0.000 0.000 0.263 78 E C -0.313 176.292 176.600 0.008 0.000 0.995 78 E CA 0.100 56.497 56.400 -0.005 0.000 0.915 78 E CB 0.997 30.693 29.700 -0.007 0.000 0.951 78 E HN 0.623 nan 8.360 nan 0.000 0.449 79 c N 0.000 118.611 118.600 0.018 0.000 2.653 79 c HA 0.000 4.570 4.570 0.000 0.000 0.325 79 c CA 0.000 56.343 56.329 0.023 0.000 1.963 79 c CB 0.000 42.531 42.510 0.035 0.000 2.134 79 c HN 0.000 nan 8.230 nan 0.000 0.568