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 1wap_1_G DATA FIRST_RESID 8 DATA SEQUENCE DFVVIKAVED GVNVIGLTRG TDTKFHHSEK LDKGEVIIAQ FTEHTSAIKV DATA SEQUENCE RGEALIQTAY GEMKSEK 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 8 D HA 0.000 nan 4.640 nan 0.000 0.175 8 D C 0.000 176.445 176.300 0.242 0.000 2.045 8 D CA 0.000 54.083 54.000 0.138 0.000 0.868 8 D CB 0.000 40.796 40.800 -0.007 0.000 0.688 9 F N -0.725 119.260 119.950 0.060 0.000 2.662 9 F HA 0.785 5.323 4.527 0.019 0.000 0.312 9 F C -1.149 174.612 175.800 -0.065 0.000 1.113 9 F CA -1.072 56.902 58.000 -0.044 0.000 0.951 9 F CB 0.983 39.951 39.000 -0.053 0.000 1.344 9 F HN 0.168 nan 8.300 nan 0.000 0.462 10 V N -0.031 119.945 119.914 0.103 0.000 2.735 10 V HA 0.863 4.996 4.120 0.020 0.000 0.310 10 V C -1.348 174.834 176.094 0.147 0.000 1.061 10 V CA -1.005 61.304 62.300 0.016 0.000 0.913 10 V CB 1.295 33.078 31.823 -0.067 0.000 1.005 10 V HN 0.883 nan 8.190 nan 0.000 0.428 11 V N 5.664 125.649 119.914 0.118 0.000 2.394 11 V HA 0.575 4.707 4.120 0.020 0.000 0.282 11 V C -0.098 176.016 176.094 0.033 0.000 1.031 11 V CA -0.214 62.147 62.300 0.102 0.000 0.881 11 V CB 1.119 33.015 31.823 0.122 0.000 0.982 11 V HN 0.813 nan 8.190 nan 0.000 0.451 12 I N 4.815 125.394 120.570 0.014 0.000 2.466 12 I HA 0.480 4.662 4.170 0.020 0.000 0.289 12 I C -0.297 175.817 176.117 -0.005 0.000 1.026 12 I CA -0.465 60.833 61.300 -0.003 0.000 1.078 12 I CB 1.912 39.900 38.000 -0.020 0.000 1.249 12 I HN 0.531 nan 8.210 nan 0.000 0.429 13 K N 5.671 126.069 120.400 -0.004 0.000 2.307 13 K HA 0.770 5.102 4.320 0.020 0.000 0.263 13 K C -0.665 175.931 176.600 -0.008 0.000 0.973 13 K CA -0.537 55.747 56.287 -0.004 0.000 0.846 13 K CB 1.637 34.136 32.500 -0.000 0.000 1.100 13 K HN 0.704 nan 8.250 nan 0.000 0.438 14 A N 3.837 126.652 122.820 -0.010 0.000 2.409 14 A HA 0.216 4.548 4.320 0.020 0.000 0.267 14 A C 0.685 178.264 177.584 -0.008 0.000 1.127 14 A CA -0.522 51.508 52.037 -0.011 0.000 0.795 14 A CB 0.719 19.711 19.000 -0.013 0.000 1.061 14 A HN 0.642 nan 8.150 nan 0.000 0.502 15 V N 2.351 122.260 119.914 -0.007 0.000 2.992 15 V HA 0.043 4.175 4.120 0.020 0.000 0.250 15 V C 1.000 177.091 176.094 -0.005 0.000 1.090 15 V CA 1.802 64.100 62.300 -0.005 0.000 1.101 15 V CB -0.817 31.004 31.823 -0.004 0.000 0.743 15 V HN 0.995 nan 8.190 nan 0.000 0.468 16 E N -0.928 119.268 120.200 -0.007 0.000 2.410 16 E HA 0.320 4.682 4.350 0.020 0.000 0.269 16 E C -1.425 175.170 176.600 -0.008 0.000 0.937 16 E CA -0.932 55.464 56.400 -0.007 0.000 0.793 16 E CB 1.578 31.274 29.700 -0.006 0.000 1.314 16 E HN 0.063 nan 8.360 nan 0.000 0.447 17 D N -0.173 120.222 120.400 -0.008 0.000 2.362 17 D HA 0.279 4.931 4.640 0.020 0.000 0.242 17 D C 0.763 177.056 176.300 -0.011 0.000 1.132 17 D CA 1.431 55.426 54.000 -0.009 0.000 0.907 17 D CB 1.246 42.041 40.800 -0.007 0.000 1.195 17 D HN 0.858 nan 8.370 nan 0.000 0.429 18 G N 0.341 109.132 108.800 -0.014 0.000 2.141 18 G HA2 -0.248 3.724 3.960 0.020 0.000 0.242 18 G HA3 -0.248 3.724 3.960 0.020 0.000 0.242 18 G C 0.333 175.219 174.900 -0.023 0.000 0.982 18 G CA -0.023 45.066 45.100 -0.017 0.000 0.662 18 G HN 0.461 nan 8.290 nan 0.000 0.527 19 V N 0.535 120.434 119.914 -0.025 0.000 2.655 19 V HA 0.333 4.465 4.120 0.020 0.000 0.300 19 V C 0.603 176.669 176.094 -0.047 0.000 1.044 19 V CA 0.161 62.442 62.300 -0.032 0.000 1.095 19 V CB 1.205 33.011 31.823 -0.029 0.000 0.952 19 V HN 0.426 nan 8.190 nan 0.000 0.485 20 N N 2.722 121.385 118.700 -0.061 0.000 2.392 20 N HA 0.536 5.288 4.740 0.020 0.000 0.283 20 N C -1.055 174.387 175.510 -0.113 0.000 1.003 20 N CA -0.415 52.581 53.050 -0.091 0.000 0.892 20 N CB 2.030 40.457 38.487 -0.100 0.000 1.193 20 N HN 0.425 nan 8.380 nan 0.000 0.487 21 V N 3.934 123.774 119.914 -0.122 0.000 2.328 21 V HA 0.428 4.560 4.120 0.020 0.000 0.278 21 V C -0.134 175.844 176.094 -0.194 0.000 1.021 21 V CA -0.559 61.661 62.300 -0.134 0.000 0.838 21 V CB 0.338 32.109 31.823 -0.086 0.000 0.999 21 V HN 0.572 nan 8.190 nan 0.000 0.447 22 I N 4.009 124.410 120.570 -0.282 0.000 2.377 22 I HA 0.616 4.798 4.170 0.020 0.000 0.293 22 I C 0.848 176.728 176.117 -0.395 0.000 0.987 22 I CA -0.320 60.723 61.300 -0.429 0.000 1.185 22 I CB 1.816 39.366 38.000 -0.750 0.000 1.341 22 I HN 0.659 nan 8.210 nan 0.000 0.455 23 G N 6.378 114.922 108.800 -0.425 0.000 2.356 23 G HA2 0.642 4.614 3.960 0.020 0.000 0.322 23 G HA3 0.642 4.614 3.960 0.020 0.000 0.322 23 G C -0.974 173.654 174.900 -0.453 0.000 1.125 23 G CA -0.383 44.474 45.100 -0.406 0.000 0.885 23 G HN 0.275 nan 8.290 nan 0.000 0.467 24 L N 1.499 122.652 121.223 -0.116 0.000 2.322 24 L HA 0.436 4.788 4.340 0.020 0.000 0.279 24 L C 1.180 178.137 176.870 0.144 0.000 1.036 24 L CA -0.545 54.336 54.840 0.069 0.000 0.807 24 L CB 1.877 44.008 42.059 0.120 0.000 1.226 24 L HN 0.676 nan 8.230 nan 0.000 0.433 25 T N 0.146 114.790 114.554 0.149 0.000 2.888 25 T HA 0.232 4.594 4.350 0.020 0.000 0.301 25 T C 0.312 175.057 174.700 0.075 0.000 1.001 25 T CA -0.619 61.514 62.100 0.055 0.000 1.147 25 T CB 0.317 69.229 68.868 0.073 0.000 0.931 25 T HN 0.562 nan 8.240 nan 0.000 0.541 26 R N 1.919 122.461 120.500 0.070 0.000 2.491 26 R HA 0.516 4.868 4.340 0.020 0.000 0.283 26 R C 0.729 177.082 176.300 0.089 0.000 1.072 26 R CA 0.925 57.079 56.100 0.090 0.000 1.048 26 R CB -0.339 30.023 30.300 0.104 0.000 0.983 26 R HN 1.181 nan 8.270 nan 0.000 0.450 27 G N 0.932 109.773 108.800 0.068 0.000 2.315 27 G HA2 -0.227 3.745 3.960 0.020 0.000 0.296 27 G HA3 -0.227 3.745 3.960 0.020 0.000 0.296 27 G C 0.443 175.372 174.900 0.049 0.000 1.289 27 G CA -0.133 45.003 45.100 0.060 0.000 0.996 27 G HN 0.599 nan 8.290 nan 0.000 0.487 28 T N -2.031 112.549 114.554 0.042 0.000 2.788 28 T HA 0.082 4.445 4.350 0.020 0.000 0.268 28 T C 0.576 175.298 174.700 0.036 0.000 1.044 28 T CA 2.171 64.291 62.100 0.034 0.000 1.139 28 T CB -0.209 68.675 68.868 0.027 0.000 0.867 28 T HN 0.477 nan 8.240 nan 0.000 0.454 29 D N 1.453 121.880 120.400 0.044 0.000 2.193 29 D HA 0.468 5.120 4.640 0.020 0.000 0.249 29 D C -0.721 175.613 176.300 0.056 0.000 1.034 29 D CA -0.097 53.930 54.000 0.044 0.000 0.902 29 D CB 1.654 42.482 40.800 0.046 0.000 1.182 29 D HN 0.168 nan 8.370 nan 0.000 0.436 30 T N 2.125 116.710 114.554 0.051 0.000 2.892 30 T HA 0.460 4.822 4.350 0.020 0.000 0.311 30 T C -0.062 174.677 174.700 0.066 0.000 1.033 30 T CA -0.769 61.374 62.100 0.072 0.000 0.991 30 T CB 0.907 69.818 68.868 0.071 0.000 0.981 30 T HN 0.120 nan 8.240 nan 0.000 0.457 31 K N 1.507 121.965 120.400 0.096 0.000 2.482 31 K HA 0.654 4.987 4.320 0.020 0.000 0.257 31 K C -1.060 175.681 176.600 0.236 0.000 0.969 31 K CA -1.030 55.301 56.287 0.073 0.000 0.842 31 K CB 1.615 34.149 32.500 0.058 0.000 1.359 31 K HN 0.228 nan 8.250 nan 0.000 0.441 32 F N 2.236 122.177 119.950 -0.015 0.000 2.443 32 F HA 0.136 4.666 4.527 0.004 0.000 0.353 32 F C 1.539 177.318 175.800 -0.036 0.000 1.101 32 F CA -0.525 57.429 58.000 -0.078 0.000 1.226 32 F CB 0.281 39.230 39.000 -0.085 0.000 1.140 32 F HN 0.718 nan 8.300 nan 0.000 0.557 33 H N -1.305 117.866 119.070 0.167 0.000 2.885 33 H HA 0.286 4.847 4.556 0.009 0.000 0.260 33 H C -0.421 175.032 175.328 0.209 0.000 0.985 33 H CA 0.068 56.201 56.048 0.142 0.000 1.210 33 H CB 0.238 30.028 29.762 0.048 0.000 1.466 33 H HN 0.582 nan 8.280 nan 0.000 0.493 34 H N -0.362 118.556 119.070 -0.252 0.000 3.123 34 H HA 0.483 5.049 4.556 0.017 0.000 0.346 34 H C -1.730 173.491 175.328 -0.179 0.000 1.138 34 H CA -0.689 55.296 56.048 -0.104 0.000 1.273 34 H CB 1.943 31.720 29.762 0.025 0.000 1.926 34 H HN 0.162 nan 8.280 nan 0.000 0.524 35 S N 3.359 118.643 115.700 -0.693 0.000 2.640 35 S HA 0.321 4.803 4.470 0.020 0.000 0.320 35 S C -1.046 173.171 174.600 -0.640 0.000 1.097 35 S CA -0.669 57.227 58.200 -0.506 0.000 1.092 35 S CB 0.759 63.802 63.200 -0.262 0.000 0.988 35 S HN 0.618 nan 8.310 nan 0.000 0.470 36 E N 3.565 123.546 120.200 -0.365 0.000 2.146 36 E HA 0.286 4.649 4.350 0.020 0.000 0.282 36 E C -0.549 175.994 176.600 -0.096 0.000 0.989 36 E CA -0.371 55.947 56.400 -0.135 0.000 0.799 36 E CB 0.747 30.485 29.700 0.062 0.000 1.088 36 E HN 0.502 nan 8.360 nan 0.000 0.397 37 K N 5.257 125.615 120.400 -0.069 0.000 2.258 37 K HA 0.291 4.623 4.320 0.020 0.000 0.284 37 K C -0.807 175.777 176.600 -0.028 0.000 1.051 37 K CA -0.446 55.810 56.287 -0.050 0.000 0.923 37 K CB 0.472 32.946 32.500 -0.043 0.000 1.046 37 K HN 0.591 nan 8.250 nan 0.000 0.474 38 L N 4.165 125.371 121.223 -0.028 0.000 2.322 38 L HA 0.324 4.676 4.340 0.020 0.000 0.281 38 L C -0.138 176.722 176.870 -0.016 0.000 1.014 38 L CA -1.037 53.792 54.840 -0.019 0.000 0.815 38 L CB 1.686 43.732 42.059 -0.021 0.000 1.247 38 L HN 0.626 nan 8.230 nan 0.000 0.421 39 D N 2.237 122.630 120.400 -0.011 0.000 2.329 39 D HA 0.082 4.734 4.640 0.020 0.000 0.246 39 D C 0.044 176.339 176.300 -0.009 0.000 1.111 39 D CA -0.483 53.511 54.000 -0.010 0.000 0.941 39 D CB 1.351 42.147 40.800 -0.007 0.000 1.169 39 D HN 0.332 nan 8.370 nan 0.000 0.441 40 K N 0.064 120.459 120.400 -0.008 0.000 2.511 40 K HA 0.026 4.358 4.320 0.020 0.000 0.277 40 K C 0.960 177.556 176.600 -0.006 0.000 1.025 40 K CA 1.022 57.305 56.287 -0.007 0.000 1.112 40 K CB -0.168 32.329 32.500 -0.006 0.000 0.859 40 K HN 0.654 nan 8.250 nan 0.000 0.485 41 G N 2.786 111.582 108.800 -0.006 0.000 2.241 41 G HA2 -0.271 3.701 3.960 0.020 0.000 0.244 41 G HA3 -0.271 3.701 3.960 0.020 0.000 0.244 41 G C -0.217 174.680 174.900 -0.006 0.000 0.998 41 G CA 0.280 45.377 45.100 -0.005 0.000 0.621 41 G HN 0.696 nan 8.290 nan 0.000 0.519 42 E N -0.111 120.084 120.200 -0.007 0.000 2.390 42 E HA 0.505 4.867 4.350 0.020 0.000 0.261 42 E C -0.244 176.351 176.600 -0.009 0.000 1.076 42 E CA -0.151 56.244 56.400 -0.008 0.000 0.905 42 E CB 1.936 31.631 29.700 -0.009 0.000 0.984 42 E HN 0.156 nan 8.360 nan 0.000 0.427 43 V N 3.394 123.302 119.914 -0.011 0.000 2.656 43 V HA 0.442 4.575 4.120 0.020 0.000 0.307 43 V C -0.431 175.654 176.094 -0.015 0.000 1.051 43 V CA -0.729 61.565 62.300 -0.010 0.000 0.893 43 V CB 1.803 33.621 31.823 -0.009 0.000 0.999 43 V HN 0.557 nan 8.190 nan 0.000 0.426 44 I N 4.703 125.264 120.570 -0.015 0.000 2.569 44 I HA 0.641 4.824 4.170 0.020 0.000 0.296 44 I C -1.437 174.668 176.117 -0.020 0.000 1.028 44 I CA -0.785 60.502 61.300 -0.022 0.000 1.082 44 I CB 1.852 39.840 38.000 -0.020 0.000 1.264 44 I HN 0.547 nan 8.210 nan 0.000 0.429 45 I N 7.700 128.245 120.570 -0.041 0.000 2.355 45 I HA 0.631 4.813 4.170 0.020 0.000 0.288 45 I C -0.168 175.916 176.117 -0.055 0.000 0.999 45 I CA -0.073 61.202 61.300 -0.042 0.000 1.163 45 I CB 1.623 39.531 38.000 -0.153 0.000 1.316 45 I HN 0.543 nan 8.210 nan 0.000 0.454 46 A N 5.963 128.775 122.820 -0.014 0.000 2.356 46 A HA 0.732 5.064 4.320 0.020 0.000 0.310 46 A C -0.550 176.996 177.584 -0.063 0.000 1.075 46 A CA -0.635 51.365 52.037 -0.061 0.000 0.746 46 A CB 1.016 19.958 19.000 -0.097 0.000 1.221 46 A HN 0.663 nan 8.150 nan 0.000 0.443 47 Q N 0.543 120.310 119.800 -0.054 0.000 2.256 47 Q HA 0.486 4.838 4.340 0.020 0.000 0.232 47 Q C -1.181 174.709 176.000 -0.183 0.000 0.965 47 Q CA -0.282 55.510 55.803 -0.018 0.000 0.908 47 Q CB 1.095 29.867 28.738 0.056 0.000 1.209 47 Q HN 0.661 nan 8.270 nan 0.000 0.489 48 F N 0.728 120.724 119.950 0.077 0.000 2.389 48 F HA 0.256 4.803 4.527 0.033 0.000 0.337 48 F C 0.992 176.828 175.800 0.059 0.000 1.112 48 F CA 0.141 58.176 58.000 0.058 0.000 1.192 48 F CB 1.140 40.164 39.000 0.040 0.000 1.185 48 F HN 0.513 nan 8.300 nan 0.000 0.552 49 T N -1.401 113.297 114.554 0.240 0.000 2.681 49 T HA 0.344 4.706 4.350 0.020 0.000 0.296 49 T C 0.526 175.311 174.700 0.141 0.000 1.157 49 T CA -0.772 61.417 62.100 0.149 0.000 1.025 49 T CB 1.199 70.129 68.868 0.105 0.000 1.441 49 T HN 0.353 nan 8.240 nan 0.000 0.504 50 E N -0.064 120.198 120.200 0.103 0.000 2.160 50 E HA -0.080 4.283 4.350 0.020 0.000 0.195 50 E C 1.571 178.253 176.600 0.136 0.000 0.991 50 E CA 1.612 58.067 56.400 0.092 0.000 0.810 50 E CB -0.295 29.436 29.700 0.051 0.000 0.742 50 E HN 0.716 nan 8.360 nan 0.000 0.466 51 H N -0.948 118.117 119.070 -0.007 0.000 2.654 51 H HA 0.255 4.827 4.556 0.027 0.000 0.264 51 H C -0.372 174.967 175.328 0.018 0.000 0.954 51 H CA 0.570 56.580 56.048 -0.064 0.000 1.199 51 H CB 0.621 30.249 29.762 -0.223 0.000 1.446 51 H HN -0.103 nan 8.280 nan 0.000 0.516 52 T N 0.383 115.020 114.554 0.138 0.000 2.809 52 T HA 0.248 4.610 4.350 0.020 0.000 0.296 52 T C 0.518 175.399 174.700 0.302 0.000 1.015 52 T CA -0.069 62.154 62.100 0.205 0.000 0.954 52 T CB 1.204 70.203 68.868 0.218 0.000 0.950 52 T HN 0.331 nan 8.240 nan 0.000 0.450 53 S N 1.048 116.911 115.700 0.271 0.000 2.559 53 S HA 0.645 5.127 4.470 0.020 0.000 0.226 53 S C 0.453 175.221 174.600 0.280 0.000 1.000 53 S CA -0.474 57.885 58.200 0.265 0.000 0.948 53 S CB 0.499 63.757 63.200 0.097 0.000 0.870 53 S HN 0.834 nan 8.310 nan 0.000 0.497 54 A N 0.934 123.972 122.820 0.363 0.000 2.547 54 A HA 0.778 5.110 4.320 0.020 0.000 0.297 54 A C -1.345 176.369 177.584 0.217 0.000 1.056 54 A CA -0.710 51.529 52.037 0.337 0.000 0.688 54 A CB 1.045 20.139 19.000 0.156 0.000 1.282 54 A HN 0.369 nan 8.150 nan 0.000 0.400 55 I N 1.220 121.892 120.570 0.169 0.000 2.545 55 I HA 0.474 4.657 4.170 0.020 0.000 0.292 55 I C -0.181 175.905 176.117 -0.052 0.000 1.040 55 I CA -0.525 60.753 61.300 -0.036 0.000 1.068 55 I CB 2.327 40.243 38.000 -0.140 0.000 1.251 55 I HN 0.688 nan 8.210 nan 0.000 0.424 56 K N 5.232 125.541 120.400 -0.153 0.000 2.270 56 K HA 0.723 5.055 4.320 0.020 0.000 0.255 56 K C -1.551 174.958 176.600 -0.150 0.000 0.936 56 K CA -0.570 55.630 56.287 -0.145 0.000 0.809 56 K CB 2.019 34.381 32.500 -0.229 0.000 1.131 56 K HN 0.386 nan 8.250 nan 0.000 0.427 57 V N 4.250 124.109 119.914 -0.091 0.000 2.417 57 V HA 0.497 4.630 4.120 0.020 0.000 0.291 57 V C -0.435 175.624 176.094 -0.058 0.000 1.024 57 V CA -0.853 61.401 62.300 -0.077 0.000 0.861 57 V CB 1.384 33.177 31.823 -0.050 0.000 0.985 57 V HN 0.747 nan 8.190 nan 0.000 0.436 58 R N 2.879 123.342 120.500 -0.060 0.000 2.476 58 R HA 0.702 5.054 4.340 0.020 0.000 0.305 58 R C -0.039 176.242 176.300 -0.031 0.000 0.965 58 R CA 0.473 56.550 56.100 -0.039 0.000 0.867 58 R CB 1.697 31.973 30.300 -0.040 0.000 1.176 58 R HN 1.207 nan 8.270 nan 0.000 0.447 59 G N 2.283 111.071 108.800 -0.019 0.000 2.423 59 G HA2 -0.168 3.804 3.960 0.020 0.000 0.684 59 G HA3 -0.168 3.804 3.960 0.020 0.000 0.684 59 G C -1.405 173.487 174.900 -0.014 0.000 1.309 59 G CA -0.822 44.268 45.100 -0.016 0.000 0.950 59 G HN 0.640 nan 8.290 nan 0.000 0.587 60 E N 0.006 120.199 120.200 -0.011 0.000 2.223 60 E HA 0.608 4.970 4.350 0.020 0.000 0.282 60 E C 0.248 176.842 176.600 -0.009 0.000 1.046 60 E CA 0.214 56.610 56.400 -0.008 0.000 0.857 60 E CB 0.634 30.331 29.700 -0.005 0.000 1.055 60 E HN 1.652 nan 8.360 nan 0.000 0.409 61 A N 4.123 126.938 122.820 -0.008 0.000 2.605 61 A HA 0.458 4.790 4.320 0.020 0.000 0.294 61 A C -1.978 175.603 177.584 -0.005 0.000 1.062 61 A CA -0.817 51.214 52.037 -0.009 0.000 0.682 61 A CB 1.199 20.190 19.000 -0.015 0.000 1.278 61 A HN 0.569 nan 8.150 nan 0.000 0.410 62 L N 1.597 122.818 121.223 -0.003 0.000 2.282 62 L HA 0.785 5.137 4.340 0.020 0.000 0.288 62 L C -1.042 175.828 176.870 0.000 0.000 1.033 62 L CA -0.201 54.640 54.840 0.001 0.000 0.807 62 L CB 0.758 42.819 42.059 0.003 0.000 1.209 62 L HN 0.537 nan 8.230 nan 0.000 0.423 63 I N 4.579 125.149 120.570 0.001 0.000 2.433 63 I HA 0.421 4.603 4.170 0.020 0.000 0.292 63 I C -0.512 175.604 176.117 -0.001 0.000 1.001 63 I CA -0.389 60.910 61.300 -0.001 0.000 1.119 63 I CB 1.685 39.684 38.000 -0.003 0.000 1.289 63 I HN 0.572 nan 8.210 nan 0.000 0.438 64 Q N 4.613 124.411 119.800 -0.004 0.000 2.333 64 Q HA 0.637 4.990 4.340 0.020 0.000 0.267 64 Q C -0.510 175.450 176.000 -0.067 0.000 1.012 64 Q CA -0.800 54.993 55.803 -0.017 0.000 0.824 64 Q CB 2.742 31.482 28.738 0.002 0.000 1.290 64 Q HN 0.783 nan 8.270 nan 0.000 0.449 65 T N -2.546 111.939 114.554 -0.115 0.000 2.742 65 T HA 0.612 4.974 4.350 0.020 0.000 0.282 65 T C 0.747 175.277 174.700 -0.283 0.000 1.025 65 T CA -0.173 61.775 62.100 -0.255 0.000 1.020 65 T CB 0.997 69.673 68.868 -0.320 0.000 1.317 65 T HN 0.481 nan 8.240 nan 0.000 0.538 66 A N -0.335 122.210 122.820 -0.459 0.000 2.076 66 A HA 0.038 4.371 4.320 0.020 0.000 0.220 66 A C 1.316 178.842 177.584 -0.096 0.000 1.160 66 A CA 1.210 53.049 52.037 -0.329 0.000 0.653 66 A CB -1.146 17.614 19.000 -0.400 0.000 0.801 66 A HN 0.801 nan 8.150 nan 0.000 0.455 67 Y N -0.890 119.383 120.300 -0.045 0.000 2.468 67 Y HA 0.449 5.007 4.550 0.013 0.000 0.268 67 Y C 1.458 177.346 175.900 -0.020 0.000 1.177 67 Y CA -0.435 57.648 58.100 -0.028 0.000 1.265 67 Y CB -0.754 37.693 38.460 -0.023 0.000 1.103 67 Y HN 0.461 nan 8.280 nan 0.000 0.522 68 G N 0.140 108.989 108.800 0.082 0.000 2.306 68 G HA2 -0.075 3.898 3.960 0.020 0.000 0.262 68 G HA3 -0.075 3.898 3.960 0.020 0.000 0.262 68 G C -1.038 173.879 174.900 0.027 0.000 1.263 68 G CA -1.054 44.077 45.100 0.051 0.000 1.088 68 G HN 0.077 nan 8.290 nan 0.000 0.489 69 E N -0.880 119.337 120.200 0.027 0.000 2.235 69 E HA 0.732 5.095 4.350 0.020 0.000 0.265 69 E C -0.461 176.153 176.600 0.023 0.000 0.940 69 E CA -0.846 55.565 56.400 0.018 0.000 0.819 69 E CB 2.091 31.799 29.700 0.014 0.000 1.206 69 E HN 0.584 nan 8.360 nan 0.000 0.409 70 M N 1.300 120.911 119.600 0.018 0.000 2.421 70 M HA 0.293 4.785 4.480 0.020 0.000 0.287 70 M C -2.090 174.217 176.300 0.012 0.000 1.183 70 M CA -0.415 54.896 55.300 0.019 0.000 0.916 70 M CB 2.029 34.645 32.600 0.026 0.000 1.701 70 M HN 0.225 nan 8.290 nan 0.000 0.470 71 K N 2.218 122.624 120.400 0.010 0.000 2.244 71 K HA 0.692 5.024 4.320 0.020 0.000 0.260 71 K C -0.761 175.842 176.600 0.004 0.000 0.951 71 K CA -0.791 55.499 56.287 0.005 0.000 0.826 71 K CB 1.611 34.114 32.500 0.005 0.000 1.108 71 K HN 0.812 nan 8.250 nan 0.000 0.433 72 S N 2.092 117.792 115.700 -0.000 0.000 2.610 72 S HA 0.331 4.813 4.470 0.020 0.000 0.273 72 S C -0.274 174.325 174.600 -0.002 0.000 1.274 72 S CA -0.876 57.323 58.200 -0.002 0.000 1.023 72 S CB 1.386 64.580 63.200 -0.009 0.000 0.962 72 S HN 0.511 nan 8.310 nan 0.000 0.523 73 E N 0.690 120.889 120.200 -0.001 0.000 2.320 73 E HA 0.493 4.856 4.350 0.020 0.000 0.264 73 E C -0.795 175.804 176.600 -0.002 0.000 0.923 73 E CA -1.082 55.318 56.400 -0.001 0.000 0.796 73 E CB 2.049 31.750 29.700 0.001 0.000 1.262 73 E HN 0.880 nan 8.360 nan 0.000 0.428 74 K N 0.000 120.399 120.400 -0.002 0.000 2.780 74 K HA 0.000 4.332 4.320 0.020 0.000 0.191 74 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 74 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 74 K HN 0.000 nan 8.250 nan 0.000 0.543