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 1a14_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIELTQTTSS LSASLGDRVT IScRASQDIS NYLNWYQQNP DGTVKLLIYY DATA SEQUENCE TSNLHSEVPS RFSGSGSGTD YSLTISNLEQ EDIATYFcQQ DFTLPFTFGG DATA SEQUENCE GTAA 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.318 176.300 0.030 0.000 2.045 1 D CA 0.000 54.008 54.000 0.014 0.000 0.868 1 D CB 0.000 40.802 40.800 0.003 0.000 0.688 2 I N 2.907 123.500 120.570 0.038 0.000 2.347 2 I HA 0.167 4.337 4.170 -0.000 0.000 0.294 2 I C 0.329 176.474 176.117 0.046 0.000 1.090 2 I CA 0.012 61.345 61.300 0.056 0.000 1.314 2 I CB 0.673 38.726 38.000 0.088 0.000 1.423 2 I HN 0.121 nan 8.210 nan 0.000 0.503 3 E N 7.414 127.641 120.200 0.046 0.000 2.289 3 E HA 0.331 4.681 4.350 -0.000 0.000 0.278 3 E C -1.148 175.478 176.600 0.045 0.000 1.032 3 E CA -0.576 55.853 56.400 0.048 0.000 0.854 3 E CB 1.052 30.781 29.700 0.048 0.000 1.046 3 E HN 0.547 nan 8.360 nan 0.000 0.409 4 L N 4.490 125.741 121.223 0.046 0.000 2.265 4 L HA 0.269 4.609 4.340 -0.000 0.000 0.289 4 L C -0.428 176.478 176.870 0.059 0.000 1.033 4 L CA -0.478 54.380 54.840 0.032 0.000 0.814 4 L CB 1.639 43.695 42.059 -0.006 0.000 1.203 4 L HN 0.589 nan 8.230 nan 0.000 0.423 5 T N 2.530 117.121 114.554 0.062 0.000 3.016 5 T HA 0.122 4.471 4.350 -0.000 0.000 0.335 5 T C 0.085 174.838 174.700 0.089 0.000 1.176 5 T CA -0.267 61.878 62.100 0.075 0.000 0.987 5 T CB 0.460 69.368 68.868 0.066 0.000 1.073 5 T HN 0.432 nan 8.240 nan 0.000 0.547 6 Q N 2.995 122.856 119.800 0.103 0.000 2.431 6 Q HA 0.131 4.471 4.340 -0.000 0.000 0.234 6 Q C 0.094 176.164 176.000 0.117 0.000 1.203 6 Q CA -0.005 55.876 55.803 0.131 0.000 0.902 6 Q CB -0.054 28.771 28.738 0.145 0.000 1.455 6 Q HN 0.448 nan 8.270 nan 0.000 0.515 7 T N 3.062 117.683 114.554 0.112 0.000 2.932 7 T HA 0.047 4.396 4.350 -0.000 0.000 0.312 7 T C -0.368 174.378 174.700 0.077 0.000 1.071 7 T CA 0.554 62.705 62.100 0.085 0.000 1.128 7 T CB 0.433 69.346 68.868 0.074 0.000 0.984 7 T HN 0.823 nan 8.240 nan 0.000 0.549 8 T N 2.236 116.824 114.554 0.057 0.000 2.857 8 T HA -0.161 4.189 4.350 -0.000 0.000 0.471 8 T C 1.308 176.036 174.700 0.046 0.000 0.788 8 T CA 0.363 62.489 62.100 0.044 0.000 2.493 8 T CB -1.552 67.337 68.868 0.035 0.000 1.701 8 T HN 0.871 nan 8.240 nan 0.000 0.615 9 S N 0.718 116.443 115.700 0.041 0.000 2.365 9 S HA -0.049 4.421 4.470 -0.000 0.000 0.225 9 S C 1.113 175.731 174.600 0.031 0.000 1.039 9 S CA 1.110 59.332 58.200 0.037 0.000 1.033 9 S CB -0.103 63.118 63.200 0.035 0.000 0.887 9 S HN 1.410 nan 8.310 nan 0.000 0.447 10 S N -0.041 115.677 115.700 0.029 0.000 2.599 10 S HA 0.819 5.288 4.470 -0.000 0.000 0.294 10 S C -1.041 173.572 174.600 0.022 0.000 1.094 10 S CA -1.013 57.204 58.200 0.027 0.000 0.931 10 S CB 1.917 65.131 63.200 0.024 0.000 1.093 10 S HN 0.347 nan 8.310 nan 0.000 0.488 11 L N 0.915 122.151 121.223 0.022 0.000 2.409 11 L HA 0.711 5.051 4.340 -0.000 0.000 0.262 11 L C -1.052 175.822 176.870 0.007 0.000 0.992 11 L CA -0.268 54.577 54.840 0.008 0.000 0.817 11 L CB 2.573 44.630 42.059 -0.002 0.000 1.350 11 L HN 0.858 nan 8.230 nan 0.000 0.411 12 S N 1.892 117.590 115.700 -0.003 0.000 2.594 12 S HA 0.924 5.393 4.470 -0.000 0.000 0.296 12 S C -1.045 173.547 174.600 -0.015 0.000 1.124 12 S CA -0.543 57.655 58.200 -0.004 0.000 1.011 12 S CB 1.918 65.118 63.200 -0.001 0.000 1.016 12 S HN 0.728 nan 8.310 nan 0.000 0.485 13 A N 2.018 124.829 122.820 -0.016 0.000 2.604 13 A HA 0.803 5.123 4.320 -0.000 0.000 0.295 13 A C -0.557 177.014 177.584 -0.022 0.000 1.067 13 A CA -0.786 51.235 52.037 -0.026 0.000 0.683 13 A CB 1.114 20.087 19.000 -0.044 0.000 1.281 13 A HN 0.598 nan 8.150 nan 0.000 0.407 14 S N 0.326 116.011 115.700 -0.024 0.000 2.617 14 S HA 0.528 4.997 4.470 -0.000 0.000 0.269 14 S C 0.039 174.624 174.600 -0.026 0.000 1.292 14 S CA -0.497 57.691 58.200 -0.020 0.000 1.010 14 S CB 0.505 63.694 63.200 -0.019 0.000 0.944 14 S HN 0.550 nan 8.310 nan 0.000 0.536 15 L N 2.199 123.411 121.223 -0.019 0.000 2.490 15 L HA 0.361 4.701 4.340 -0.000 0.000 0.274 15 L C 1.497 178.349 176.870 -0.029 0.000 1.201 15 L CA 1.659 56.486 54.840 -0.022 0.000 0.869 15 L CB -0.375 41.678 42.059 -0.011 0.000 1.123 15 L HN 1.046 nan 8.230 nan 0.000 0.484 16 G N 1.484 110.260 108.800 -0.041 0.000 2.232 16 G HA2 -0.234 3.725 3.960 -0.000 0.000 0.226 16 G HA3 -0.234 3.725 3.960 -0.000 0.000 0.226 16 G C 0.217 175.082 174.900 -0.059 0.000 0.996 16 G CA -0.035 45.038 45.100 -0.046 0.000 0.626 16 G HN 0.586 nan 8.290 nan 0.000 0.509 17 D N 0.182 120.544 120.400 -0.063 0.000 2.361 17 D HA 0.475 5.115 4.640 -0.000 0.000 0.239 17 D C 0.891 177.129 176.300 -0.102 0.000 1.200 17 D CA 0.116 54.072 54.000 -0.073 0.000 0.915 17 D CB 0.429 41.190 40.800 -0.066 0.000 1.170 17 D HN 0.546 nan 8.370 nan 0.000 0.444 18 R N 0.505 120.943 120.500 -0.102 0.000 2.338 18 R HA 0.521 4.861 4.340 -0.000 0.000 0.317 18 R C -1.499 174.721 176.300 -0.133 0.000 0.968 18 R CA -0.627 55.397 56.100 -0.127 0.000 0.849 18 R CB 0.566 30.803 30.300 -0.105 0.000 1.128 18 R HN 0.248 nan 8.270 nan 0.000 0.448 19 V N 1.235 121.043 119.914 -0.177 0.000 2.823 19 V HA 0.600 4.720 4.120 -0.000 0.000 0.312 19 V C -0.507 175.462 176.094 -0.208 0.000 1.072 19 V CA -0.897 61.298 62.300 -0.175 0.000 0.937 19 V CB 2.062 33.772 31.823 -0.187 0.000 1.013 19 V HN 0.791 nan 8.190 nan 0.000 0.430 20 T N 4.547 118.999 114.554 -0.170 0.000 2.890 20 T HA 0.598 4.947 4.350 -0.000 0.000 0.295 20 T C -0.722 173.891 174.700 -0.145 0.000 0.993 20 T CA -0.063 61.932 62.100 -0.174 0.000 0.979 20 T CB 1.273 70.069 68.868 -0.119 0.000 0.967 20 T HN 0.834 nan 8.240 nan 0.000 0.441 21 I N 2.535 122.985 120.570 -0.201 0.000 2.392 21 I HA 0.689 4.858 4.170 -0.000 0.000 0.295 21 I C -0.414 175.727 176.117 0.041 0.000 0.985 21 I CA 0.087 61.332 61.300 -0.091 0.000 1.221 21 I CB 1.483 39.410 38.000 -0.120 0.000 1.366 21 I HN 0.443 nan 8.210 nan 0.000 0.467 22 S N 6.292 122.084 115.700 0.154 0.000 2.475 22 S HA 0.509 4.979 4.470 -0.000 0.000 0.298 22 S C -0.992 173.795 174.600 0.312 0.000 1.119 22 S CA -0.568 57.771 58.200 0.232 0.000 1.085 22 S CB 1.083 64.360 63.200 0.128 0.000 1.028 22 S HN 0.814 nan 8.310 nan 0.000 0.489 23 c N 4.870 123.688 118.600 0.363 0.000 2.386 23 c HA 0.628 5.197 4.570 -0.000 0.000 0.318 23 c C -0.916 173.294 174.090 0.200 0.000 1.128 23 c CA -0.793 55.666 56.329 0.217 0.000 1.438 23 c CB -0.953 41.566 42.510 0.016 0.000 1.987 23 c HN 0.944 nan 8.230 nan 0.000 0.426 24 R N 4.386 124.974 120.500 0.147 0.000 2.295 24 R HA 0.713 5.053 4.340 -0.000 0.000 0.324 24 R C 0.207 176.569 176.300 0.103 0.000 0.968 24 R CA 0.022 56.208 56.100 0.144 0.000 0.837 24 R CB 1.041 31.401 30.300 0.100 0.000 1.133 24 R HN 0.794 nan 8.270 nan 0.000 0.450 25 A N 1.378 124.266 122.820 0.114 0.000 2.272 25 A HA 0.305 4.624 4.320 -0.000 0.000 0.275 25 A C 0.987 178.609 177.584 0.063 0.000 1.096 25 A CA -0.194 51.882 52.037 0.064 0.000 0.822 25 A CB 0.379 19.404 19.000 0.041 0.000 1.088 25 A HN 0.871 nan 8.150 nan 0.000 0.495 26 S N -0.418 115.314 115.700 0.052 0.000 2.436 26 S HA 0.039 4.509 4.470 -0.000 0.000 0.228 26 S C 0.570 175.198 174.600 0.047 0.000 1.014 26 S CA 0.796 59.025 58.200 0.048 0.000 0.950 26 S CB -0.209 63.020 63.200 0.047 0.000 0.784 26 S HN 0.713 nan 8.310 nan 0.000 0.504 27 Q N 0.525 120.355 119.800 0.050 0.000 2.421 27 Q HA 0.344 4.684 4.340 -0.000 0.000 0.280 27 Q C -1.721 174.279 176.000 -0.000 0.000 1.085 27 Q CA -0.889 54.938 55.803 0.040 0.000 0.807 27 Q CB 1.328 30.113 28.738 0.080 0.000 1.405 27 Q HN 0.104 nan 8.270 nan 0.000 0.419 28 D N 2.973 123.347 120.400 -0.044 0.000 2.376 28 D HA -0.040 4.599 4.640 -0.000 0.000 0.278 28 D C 0.838 176.946 176.300 -0.319 0.000 1.384 28 D CA 0.265 54.201 54.000 -0.108 0.000 1.033 28 D CB 0.466 41.200 40.800 -0.110 0.000 1.102 28 D HN 0.632 nan 8.370 nan 0.000 0.530 29 I N 0.618 121.054 120.570 -0.222 0.000 3.444 29 I HA -0.031 4.139 4.170 -0.000 0.000 0.287 29 I C 0.878 176.789 176.117 -0.342 0.000 1.302 29 I CA -0.128 60.959 61.300 -0.356 0.000 1.368 29 I CB -0.363 37.583 38.000 -0.090 0.000 1.048 29 I HN 0.281 nan 8.210 nan 0.000 0.487 30 S N 2.494 118.052 115.700 -0.236 0.000 3.711 30 S HA -0.295 4.175 4.470 -0.000 0.000 0.374 30 S C 0.596 175.139 174.600 -0.095 0.000 0.969 30 S CA 1.079 59.217 58.200 -0.104 0.000 1.198 30 S CB -2.117 61.020 63.200 -0.104 0.000 0.903 30 S HN 0.995 nan 8.310 nan 0.000 0.493 31 N N -1.548 117.106 118.700 -0.076 0.000 2.857 31 N HA -0.245 4.495 4.740 -0.000 0.000 0.242 31 N C -0.453 174.610 175.510 -0.746 0.000 0.983 31 N CA 1.539 54.360 53.050 -0.381 0.000 0.934 31 N CB -1.194 36.859 38.487 -0.723 0.000 1.115 31 N HN 0.672 nan 8.380 nan 0.000 0.593 32 Y N 0.996 121.121 120.300 -0.291 0.000 2.930 32 Y HA 0.391 4.940 4.550 -0.000 0.000 0.386 32 Y C 0.363 176.144 175.900 -0.199 0.000 1.185 32 Y CA -0.106 57.955 58.100 -0.065 0.000 1.922 32 Y CB 0.033 38.603 38.460 0.184 0.000 2.006 32 Y HN 0.198 nan 8.280 nan 0.000 0.431 33 L N 0.961 122.013 121.223 -0.285 0.000 2.342 33 L HA 0.617 4.957 4.340 -0.000 0.000 0.271 33 L C -0.977 175.696 176.870 -0.328 0.000 1.008 33 L CA -0.458 54.110 54.840 -0.453 0.000 0.818 33 L CB 1.265 42.767 42.059 -0.928 0.000 1.296 33 L HN 0.131 nan 8.230 nan 0.000 0.427 34 N N 2.462 120.892 118.700 -0.450 0.000 2.405 34 N HA 0.508 5.248 4.740 -0.000 0.000 0.285 34 N C -2.019 173.048 175.510 -0.739 0.000 1.262 34 N CA -0.294 52.489 53.050 -0.445 0.000 0.773 34 N CB 1.640 39.861 38.487 -0.443 0.000 1.490 34 N HN 0.552 nan 8.380 nan 0.000 0.486 35 W N 0.560 121.611 121.300 -0.415 0.000 2.781 35 W HA 0.453 5.112 4.660 -0.000 0.000 0.333 35 W C -1.064 175.220 176.519 -0.391 0.000 1.047 35 W CA -0.492 56.709 57.345 -0.241 0.000 1.236 35 W CB 1.027 30.480 29.460 -0.012 0.000 1.394 35 W HN 0.326 nan 8.180 nan 0.000 0.466 36 Y N 1.545 122.112 120.300 0.446 0.000 2.409 36 Y HA 0.361 4.911 4.550 -0.000 0.000 0.343 36 Y C -0.065 175.999 175.900 0.272 0.000 0.973 36 Y CA -1.505 56.779 58.100 0.306 0.000 1.064 36 Y CB 2.122 40.745 38.460 0.271 0.000 1.207 36 Y HN 0.303 nan 8.280 nan 0.000 0.452 37 Q N 3.147 123.092 119.800 0.242 0.000 2.347 37 Q HA 0.286 4.626 4.340 -0.000 0.000 0.262 37 Q C -1.178 174.816 176.000 -0.011 0.000 0.980 37 Q CA -0.780 54.962 55.803 -0.102 0.000 0.867 37 Q CB 1.204 29.873 28.738 -0.115 0.000 1.242 37 Q HN 0.800 nan 8.270 nan 0.000 0.453 38 Q N 4.439 124.223 119.800 -0.027 0.000 2.466 38 Q HA 0.234 4.574 4.340 -0.000 0.000 0.242 38 Q C -0.985 175.007 176.000 -0.013 0.000 1.046 38 Q CA -0.344 55.488 55.803 0.048 0.000 0.841 38 Q CB 0.535 29.393 28.738 0.201 0.000 1.193 38 Q HN 0.687 nan 8.270 nan 0.000 0.508 39 N N 4.253 122.947 118.700 -0.010 0.000 2.344 39 N HA -0.037 4.703 4.740 -0.000 0.000 0.236 39 N C -1.978 173.538 175.510 0.009 0.000 1.279 39 N CA -1.079 51.969 53.050 -0.002 0.000 0.882 39 N CB 0.324 38.817 38.487 0.011 0.000 1.110 39 N HN 0.416 nan 8.380 nan 0.000 0.436 40 P HA -0.176 nan 4.420 nan 0.000 0.220 40 P C -0.147 177.162 177.300 0.015 0.000 1.144 40 P CA 1.164 64.275 63.100 0.018 0.000 0.800 40 P CB 0.002 31.714 31.700 0.021 0.000 0.772 41 D N -1.803 118.605 120.400 0.013 0.000 2.889 41 D HA 0.114 4.753 4.640 -0.000 0.000 0.243 41 D C 1.321 177.623 176.300 0.004 0.000 1.270 41 D CA 0.123 54.128 54.000 0.008 0.000 0.838 41 D CB -0.738 40.067 40.800 0.008 0.000 1.040 41 D HN 0.153 nan 8.370 nan 0.000 0.480 42 G N 1.059 109.862 108.800 0.006 0.000 2.451 42 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.253 42 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.253 42 G C 0.711 175.605 174.900 -0.009 0.000 1.033 42 G CA 0.780 45.879 45.100 -0.002 0.000 0.633 42 G HN 0.484 nan 8.290 nan 0.000 0.537 43 T N 1.710 116.261 114.554 -0.005 0.000 2.866 43 T HA 0.392 4.741 4.350 -0.000 0.000 0.293 43 T C 0.434 175.135 174.700 0.001 0.000 1.005 43 T CA 0.428 62.524 62.100 -0.006 0.000 1.162 43 T CB 1.755 70.625 68.868 0.002 0.000 0.968 43 T HN 0.543 nan 8.240 nan 0.000 0.530 44 V N 5.917 125.825 119.914 -0.011 0.000 2.472 44 V HA 0.527 4.647 4.120 -0.000 0.000 0.290 44 V C 0.166 176.282 176.094 0.037 0.000 1.037 44 V CA -0.818 61.487 62.300 0.008 0.000 0.908 44 V CB 1.414 33.197 31.823 -0.067 0.000 0.985 44 V HN 0.811 nan 8.190 nan 0.000 0.454 45 K N 4.150 124.611 120.400 0.102 0.000 2.426 45 K HA 0.618 4.938 4.320 -0.000 0.000 0.251 45 K C -1.242 175.509 176.600 0.252 0.000 0.941 45 K CA -1.049 55.320 56.287 0.137 0.000 0.808 45 K CB 2.776 35.340 32.500 0.106 0.000 1.265 45 K HN 0.462 nan 8.250 nan 0.000 0.432 46 L N 3.320 124.666 121.223 0.206 0.000 2.315 46 L HA 0.188 4.528 4.340 -0.000 0.000 0.283 46 L C 0.374 177.301 176.870 0.095 0.000 1.089 46 L CA 0.050 54.972 54.840 0.137 0.000 0.833 46 L CB 0.017 41.921 42.059 -0.258 0.000 1.170 46 L HN 0.865 nan 8.230 nan 0.000 0.442 47 L N 4.679 125.951 121.223 0.082 0.000 2.115 47 L HA 0.277 4.617 4.340 -0.000 0.000 0.200 47 L C 0.173 177.134 176.870 0.151 0.000 1.094 47 L CA 0.530 55.405 54.840 0.057 0.000 0.769 47 L CB 0.157 42.223 42.059 0.011 0.000 0.931 47 L HN 0.505 nan 8.230 nan 0.000 0.455 48 I N -0.557 120.128 120.570 0.191 0.000 2.436 48 I HA 0.180 4.350 4.170 -0.000 0.000 0.289 48 I C -1.308 174.950 176.117 0.235 0.000 1.010 48 I CA -0.716 60.732 61.300 0.246 0.000 1.098 48 I CB 1.710 39.870 38.000 0.267 0.000 1.266 48 I HN 0.001 nan 8.210 nan 0.000 0.434 49 Y N 4.948 125.292 120.300 0.074 0.000 2.352 49 Y HA 0.594 5.144 4.550 -0.000 0.000 0.339 49 Y C -0.402 175.604 175.900 0.177 0.000 0.992 49 Y CA -2.297 55.834 58.100 0.052 0.000 1.100 49 Y CB 0.362 38.845 38.460 0.039 0.000 1.192 49 Y HN 0.600 nan 8.280 nan 0.000 0.458 50 Y N 3.809 124.093 120.300 -0.027 0.000 3.059 50 Y HA -0.319 4.231 4.550 -0.000 0.000 0.171 50 Y C 0.950 176.791 175.900 -0.099 0.000 1.717 50 Y CA 1.160 59.192 58.100 -0.114 0.000 1.069 50 Y CB -1.586 36.755 38.460 -0.198 0.000 1.470 50 Y HN 1.168 nan 8.280 nan 0.000 0.414 51 T N -1.450 113.036 114.554 -0.114 0.000 12.763 51 T HA -0.400 3.950 4.350 -0.000 0.000 0.419 51 T C 1.100 175.863 174.700 0.104 0.000 1.443 51 T CA 3.415 65.539 62.100 0.040 0.000 2.376 51 T CB -1.565 67.300 68.868 -0.004 0.000 2.832 51 T HN 1.360 nan 8.240 nan 0.000 0.739 52 S N 0.571 116.283 115.700 0.020 0.000 2.578 52 S HA 0.358 4.827 4.470 -0.000 0.000 0.228 52 S C 0.120 174.709 174.600 -0.019 0.000 1.022 52 S CA -0.085 58.128 58.200 0.021 0.000 0.967 52 S CB 0.234 63.439 63.200 0.009 0.000 0.914 52 S HN 0.540 nan 8.310 nan 0.000 0.515 53 N N 1.901 120.526 118.700 -0.125 0.000 2.497 53 N HA 0.408 5.147 4.740 -0.000 0.000 0.268 53 N C -1.080 174.380 175.510 -0.083 0.000 1.171 53 N CA -0.185 52.701 53.050 -0.274 0.000 0.948 53 N CB 0.508 38.443 38.487 -0.919 0.000 1.069 53 N HN 0.207 nan 8.380 nan 0.000 0.460 54 L N 2.529 123.800 121.223 0.080 0.000 2.326 54 L HA 0.224 4.564 4.340 -0.000 0.000 0.278 54 L C 0.621 177.721 176.870 0.385 0.000 1.092 54 L CA -0.154 54.808 54.840 0.204 0.000 0.810 54 L CB 0.601 42.742 42.059 0.137 0.000 1.153 54 L HN 0.609 nan 8.230 nan 0.000 0.439 55 H N 1.267 120.487 119.070 0.250 0.000 2.534 55 H HA 0.257 4.813 4.556 -0.000 0.000 0.364 55 H C -0.063 175.320 175.328 0.092 0.000 1.328 55 H CA -0.474 55.680 56.048 0.178 0.000 1.415 55 H CB 1.114 30.934 29.762 0.098 0.000 1.573 55 H HN 0.732 nan 8.280 nan 0.000 0.601 56 S N 1.237 116.526 115.700 -0.686 0.000 2.546 56 S HA -0.027 4.442 4.470 -0.000 0.000 0.290 56 S C 0.269 174.674 174.600 -0.325 0.000 1.290 56 S CA 0.263 58.177 58.200 -0.478 0.000 1.069 56 S CB 0.390 63.270 63.200 -0.533 0.000 0.846 56 S HN 0.855 nan 8.310 nan 0.000 0.495 57 E N -1.464 118.654 120.200 -0.137 0.000 3.496 57 E HA -0.168 4.181 4.350 -0.000 0.000 0.300 57 E C -0.643 175.941 176.600 -0.027 0.000 0.877 57 E CA 0.750 57.111 56.400 -0.065 0.000 1.050 57 E CB -1.925 27.736 29.700 -0.065 0.000 1.532 57 E HN 0.578 nan 8.360 nan 0.000 0.447 58 V N 1.666 121.569 119.914 -0.018 0.000 2.508 58 V HA 0.135 4.254 4.120 -0.000 0.000 0.281 58 V C -1.743 174.389 176.094 0.064 0.000 1.041 58 V CA -1.054 61.243 62.300 -0.005 0.000 1.016 58 V CB 0.497 32.323 31.823 0.005 0.000 0.984 58 V HN -0.017 nan 8.190 nan 0.000 0.478 59 P HA 0.015 nan 4.420 nan 0.000 0.258 59 P C 0.987 178.462 177.300 0.292 0.000 1.187 59 P CA 0.267 63.517 63.100 0.250 0.000 0.767 59 P CB 0.362 32.329 31.700 0.445 0.000 0.770 60 S N 4.052 119.849 115.700 0.160 0.000 2.461 60 S HA -0.269 4.200 4.470 -0.000 0.000 0.246 60 S C 1.351 176.011 174.600 0.101 0.000 1.007 60 S CA 0.953 59.223 58.200 0.117 0.000 0.976 60 S CB -0.735 62.505 63.200 0.067 0.000 0.763 60 S HN 0.601 nan 8.310 nan 0.000 0.508 61 R N -0.181 120.374 120.500 0.092 0.000 2.328 61 R HA 0.239 4.578 4.340 -0.000 0.000 0.200 61 R C -0.679 175.528 176.300 -0.156 0.000 0.983 61 R CA 0.090 56.162 56.100 -0.047 0.000 1.062 61 R CB -0.564 29.671 30.300 -0.108 0.000 0.956 61 R HN 0.376 nan 8.270 nan 0.000 0.479 62 F N 1.730 121.660 119.950 -0.032 0.000 2.313 62 F HA 0.304 4.830 4.527 -0.000 0.000 0.369 62 F C -0.020 175.740 175.800 -0.066 0.000 1.109 62 F CA -0.469 57.495 58.000 -0.060 0.000 1.132 62 F CB 1.553 40.543 39.000 -0.017 0.000 1.291 62 F HN -0.057 nan 8.300 nan 0.000 0.496 63 S N 1.834 117.538 115.700 0.007 0.000 2.578 63 S HA 0.805 5.274 4.470 -0.000 0.000 0.283 63 S C 0.192 174.765 174.600 -0.044 0.000 1.195 63 S CA -0.793 57.398 58.200 -0.015 0.000 1.050 63 S CB 1.644 64.808 63.200 -0.060 0.000 1.012 63 S HN 0.759 nan 8.310 nan 0.000 0.511 64 G N 0.868 109.661 108.800 -0.013 0.000 2.707 64 G HA2 0.605 4.564 3.960 -0.000 0.000 0.299 64 G HA3 0.605 4.564 3.960 -0.000 0.000 0.299 64 G C -0.733 174.190 174.900 0.039 0.000 1.442 64 G CA -0.572 44.528 45.100 -0.001 0.000 1.009 64 G HN 0.843 nan 8.290 nan 0.000 0.515 65 S N 0.601 116.337 115.700 0.061 0.000 2.705 65 S HA 0.992 5.461 4.470 -0.000 0.000 0.280 65 S C 0.012 174.651 174.600 0.064 0.000 1.174 65 S CA -0.041 58.185 58.200 0.042 0.000 0.823 65 S CB 1.843 65.034 63.200 -0.015 0.000 1.162 65 S HN 2.513 nan 8.310 nan 0.000 0.487 66 G N -0.294 108.462 108.800 -0.073 0.000 2.359 66 G HA2 0.481 4.441 3.960 -0.000 0.000 0.303 66 G HA3 0.481 4.441 3.960 -0.000 0.000 0.303 66 G C -0.709 173.892 174.900 -0.498 0.000 1.293 66 G CA 0.172 45.080 45.100 -0.320 0.000 0.964 66 G HN 2.064 nan 8.290 nan 0.000 0.531 67 S N -1.885 113.284 115.700 -0.885 0.000 2.611 67 S HA 0.730 5.199 4.470 -0.000 0.000 0.270 67 S C 1.217 175.482 174.600 -0.558 0.000 1.131 67 S CA 1.112 58.968 58.200 -0.573 0.000 0.826 67 S CB 0.852 63.884 63.200 -0.280 0.000 1.095 67 S HN 3.000 nan 8.310 nan 0.000 0.461 68 G N 2.236 110.903 108.800 -0.222 0.000 3.024 68 G HA2 -0.398 3.562 3.960 -0.000 0.000 0.339 68 G HA3 -0.398 3.562 3.960 -0.000 0.000 0.339 68 G C 0.959 175.887 174.900 0.047 0.000 1.200 68 G CA 2.271 47.315 45.100 -0.093 0.000 0.968 68 G HN 1.973 nan 8.290 nan 0.000 0.593 69 T N -1.796 112.764 114.554 0.011 0.000 2.954 69 T HA 0.407 4.757 4.350 -0.000 0.000 0.252 69 T C 0.115 174.940 174.700 0.209 0.000 0.983 69 T CA 0.877 63.083 62.100 0.177 0.000 0.941 69 T CB 0.669 69.582 68.868 0.074 0.000 1.141 69 T HN 0.448 nan 8.240 nan 0.000 0.500 70 D N 1.366 121.721 120.400 -0.075 0.000 2.280 70 D HA 0.573 5.212 4.640 -0.000 0.000 0.236 70 D C -1.197 174.922 176.300 -0.301 0.000 1.082 70 D CA -0.260 53.712 54.000 -0.046 0.000 0.834 70 D CB 0.803 41.568 40.800 -0.058 0.000 1.100 70 D HN 0.246 nan 8.370 nan 0.000 0.486 71 Y N 0.089 120.434 120.300 0.075 0.000 2.633 71 Y HA 0.671 5.221 4.550 -0.000 0.000 0.339 71 Y C 0.146 176.185 175.900 0.231 0.000 1.045 71 Y CA -1.103 57.079 58.100 0.138 0.000 1.098 71 Y CB 1.998 40.552 38.460 0.157 0.000 1.296 71 Y HN 0.306 nan 8.280 nan 0.000 0.494 72 S N 0.937 116.864 115.700 0.378 0.000 2.543 72 S HA 0.625 5.095 4.470 -0.000 0.000 0.271 72 S C -1.882 172.640 174.600 -0.130 0.000 1.148 72 S CA -0.847 57.454 58.200 0.168 0.000 0.914 72 S CB 1.379 64.596 63.200 0.029 0.000 1.096 72 S HN 0.740 nan 8.310 nan 0.000 0.471 73 L N 2.271 123.151 121.223 -0.572 0.000 2.307 73 L HA 0.686 5.026 4.340 -0.000 0.000 0.284 73 L C -0.967 175.597 176.870 -0.509 0.000 1.023 73 L CA -0.122 54.163 54.840 -0.925 0.000 0.810 73 L CB 1.812 42.851 42.059 -1.701 0.000 1.231 73 L HN 0.951 nan 8.230 nan 0.000 0.423 74 T N 5.916 120.250 114.554 -0.366 0.000 2.847 74 T HA 0.489 4.838 4.350 -0.000 0.000 0.291 74 T C -0.265 174.231 174.700 -0.340 0.000 0.998 74 T CA -0.246 61.676 62.100 -0.295 0.000 0.967 74 T CB 0.872 69.622 68.868 -0.197 0.000 0.954 74 T HN 0.345 nan 8.240 nan 0.000 0.441 75 I N 2.715 123.026 120.570 -0.431 0.000 2.297 75 I HA 0.237 4.407 4.170 -0.000 0.000 0.291 75 I C 1.447 177.338 176.117 -0.377 0.000 1.033 75 I CA -0.416 60.525 61.300 -0.598 0.000 1.253 75 I CB 1.334 38.894 38.000 -0.734 0.000 1.396 75 I HN 0.565 nan 8.210 nan 0.000 0.476 76 S N 4.451 119.965 115.700 -0.310 0.000 2.351 76 S HA -0.139 4.330 4.470 -0.000 0.000 0.220 76 S C 0.551 175.048 174.600 -0.171 0.000 1.035 76 S CA 1.452 59.534 58.200 -0.196 0.000 1.031 76 S CB -0.278 62.837 63.200 -0.142 0.000 0.928 76 S HN 0.715 nan 8.310 nan 0.000 0.433 77 N N 1.028 119.622 118.700 -0.176 0.000 2.518 77 N HA 0.406 5.146 4.740 -0.000 0.000 0.254 77 N C -1.352 174.074 175.510 -0.141 0.000 0.979 77 N CA -0.418 52.556 53.050 -0.127 0.000 0.930 77 N CB 1.229 39.665 38.487 -0.084 0.000 1.152 77 N HN 0.054 nan 8.380 nan 0.000 0.505 78 L N 1.759 122.905 121.223 -0.128 0.000 2.483 78 L HA 0.168 4.508 4.340 -0.000 0.000 0.276 78 L C 0.208 177.045 176.870 -0.055 0.000 1.213 78 L CA 0.926 55.701 54.840 -0.108 0.000 0.843 78 L CB 0.102 42.109 42.059 -0.086 0.000 1.107 78 L HN 0.589 nan 8.230 nan 0.000 0.487 79 E N 1.858 122.044 120.200 -0.023 0.000 2.429 79 E HA 0.202 4.552 4.350 -0.000 0.000 0.276 79 E C -0.058 176.564 176.600 0.036 0.000 0.953 79 E CA -0.703 55.703 56.400 0.011 0.000 0.787 79 E CB 1.532 31.248 29.700 0.026 0.000 1.307 79 E HN 0.557 nan 8.360 nan 0.000 0.458 80 Q N 0.597 120.420 119.800 0.037 0.000 2.112 80 Q HA -0.206 4.133 4.340 -0.000 0.000 0.206 80 Q C 1.250 177.291 176.000 0.069 0.000 0.987 80 Q CA 1.349 57.180 55.803 0.045 0.000 0.858 80 Q CB 0.094 28.853 28.738 0.036 0.000 0.905 80 Q HN 0.416 nan 8.270 nan 0.000 0.420 81 E N 0.806 121.054 120.200 0.080 0.000 2.333 81 E HA -0.176 4.173 4.350 -0.000 0.000 0.200 81 E C 0.791 177.484 176.600 0.155 0.000 1.010 81 E CA 0.905 57.367 56.400 0.104 0.000 0.841 81 E CB -0.145 29.621 29.700 0.110 0.000 0.757 81 E HN 0.425 nan 8.360 nan 0.000 0.508 82 D N 0.153 120.655 120.400 0.170 0.000 2.336 82 D HA 0.010 4.650 4.640 -0.000 0.000 0.229 82 D C 0.408 176.855 176.300 0.245 0.000 1.061 82 D CA 0.102 54.255 54.000 0.256 0.000 0.875 82 D CB 0.249 41.143 40.800 0.157 0.000 0.904 82 D HN 0.114 nan 8.370 nan 0.000 0.525 83 I N 1.679 122.343 120.570 0.157 0.000 2.256 83 I HA 0.433 4.603 4.170 -0.000 0.000 0.294 83 I C 0.517 176.699 176.117 0.109 0.000 1.127 83 I CA -0.175 61.203 61.300 0.129 0.000 1.247 83 I CB -0.323 37.723 38.000 0.078 0.000 1.460 83 I HN -0.165 nan 8.210 nan 0.000 0.511 84 A N 5.020 127.920 122.820 0.132 0.000 2.594 84 A HA 0.808 5.127 4.320 -0.000 0.000 0.307 84 A C -0.453 177.109 177.584 -0.035 0.000 1.203 84 A CA -0.457 51.575 52.037 -0.009 0.000 0.644 84 A CB 1.286 20.196 19.000 -0.150 0.000 1.349 84 A HN 0.376 nan 8.150 nan 0.000 0.510 85 T N 0.356 114.802 114.554 -0.181 0.000 2.895 85 T HA 0.649 4.999 4.350 -0.000 0.000 0.283 85 T C -1.572 172.873 174.700 -0.425 0.000 1.014 85 T CA 0.222 62.207 62.100 -0.192 0.000 1.037 85 T CB 0.644 69.382 68.868 -0.217 0.000 1.006 85 T HN 0.345 nan 8.240 nan 0.000 0.468 86 Y N 1.078 121.285 120.300 -0.155 0.000 2.350 86 Y HA 0.597 5.147 4.550 -0.000 0.000 0.338 86 Y C -0.635 175.238 175.900 -0.046 0.000 0.961 86 Y CA -1.145 56.986 58.100 0.052 0.000 1.100 86 Y CB 1.100 39.677 38.460 0.194 0.000 1.179 86 Y HN 0.533 nan 8.280 nan 0.000 0.454 87 F N 2.333 122.557 119.950 0.457 0.000 2.522 87 F HA 0.641 5.168 4.527 -0.000 0.000 0.324 87 F C 0.114 176.033 175.800 0.198 0.000 1.077 87 F CA -1.130 57.079 58.000 0.349 0.000 0.944 87 F CB 1.248 40.472 39.000 0.374 0.000 1.175 87 F HN 0.534 nan 8.300 nan 0.000 0.468 88 c N 1.736 120.360 118.600 0.039 0.000 2.470 88 c HA 0.886 5.455 4.570 -0.000 0.000 0.341 88 c C -0.795 173.142 174.090 -0.255 0.000 1.190 88 c CA -0.525 55.429 56.329 -0.625 0.000 1.904 88 c CB 1.546 43.390 42.510 -1.110 0.000 2.354 88 c HN 0.883 nan 8.230 nan 0.000 0.509 89 Q N 1.513 121.066 119.800 -0.413 0.000 2.386 89 Q HA 0.429 4.769 4.340 -0.000 0.000 0.274 89 Q C -1.821 173.970 176.000 -0.348 0.000 1.011 89 Q CA -0.010 55.548 55.803 -0.409 0.000 0.867 89 Q CB 2.388 30.766 28.738 -0.600 0.000 1.409 89 Q HN 1.019 nan 8.270 nan 0.000 0.395 90 Q N 1.183 120.840 119.800 -0.238 0.000 2.266 90 Q HA 0.506 4.846 4.340 -0.000 0.000 0.261 90 Q C -0.755 175.295 176.000 0.084 0.000 0.985 90 Q CA -0.317 55.432 55.803 -0.088 0.000 0.873 90 Q CB 1.462 30.174 28.738 -0.043 0.000 1.306 90 Q HN 0.582 nan 8.270 nan 0.000 0.447 91 D N 1.351 121.858 120.400 0.178 0.000 2.650 91 D HA 0.051 4.691 4.640 -0.000 0.000 0.265 91 D C -0.041 176.309 176.300 0.084 0.000 1.339 91 D CA -0.469 53.724 54.000 0.322 0.000 0.816 91 D CB -0.389 40.574 40.800 0.272 0.000 1.091 91 D HN 0.451 nan 8.370 nan 0.000 0.483 92 F N 1.503 121.383 119.950 -0.118 0.000 2.206 92 F HA 0.164 4.691 4.527 -0.000 0.000 0.298 92 F C 0.162 175.802 175.800 -0.267 0.000 1.090 92 F CA 0.909 58.711 58.000 -0.330 0.000 1.323 92 F CB 0.271 39.225 39.000 -0.077 0.000 1.028 92 F HN -0.010 nan 8.300 nan 0.000 0.492 93 T N 0.644 114.957 114.554 -0.403 0.000 2.889 93 T HA 0.453 4.803 4.350 -0.000 0.000 0.315 93 T C -1.528 172.926 174.700 -0.411 0.000 1.291 93 T CA -0.797 60.980 62.100 -0.539 0.000 1.028 93 T CB 0.700 69.159 68.868 -0.681 0.000 1.235 93 T HN -0.110 nan 8.240 nan 0.000 0.491 94 L N 5.139 126.086 121.223 -0.460 0.000 2.397 94 L HA 0.482 4.822 4.340 -0.000 0.000 0.271 94 L C -1.476 175.212 176.870 -0.304 0.000 1.148 94 L CA -1.667 52.869 54.840 -0.507 0.000 0.825 94 L CB 0.111 41.890 42.059 -0.467 0.000 1.117 94 L HN 0.569 nan 8.230 nan 0.000 0.456 95 P HA 0.219 nan 4.420 nan 0.000 0.284 95 P C -0.760 176.426 177.300 -0.190 0.000 1.253 95 P CA -0.536 62.413 63.100 -0.252 0.000 0.800 95 P CB 0.491 32.130 31.700 -0.102 0.000 0.961 96 F N 1.344 121.264 119.950 -0.050 0.000 2.578 96 F HA 0.165 4.692 4.527 -0.000 0.000 0.376 96 F C 1.560 177.318 175.800 -0.071 0.000 1.085 96 F CA 0.593 58.534 58.000 -0.098 0.000 1.260 96 F CB -0.208 38.728 39.000 -0.107 0.000 1.095 96 F HN 0.243 nan 8.300 nan 0.000 0.573 97 T N 0.963 115.545 114.554 0.048 0.000 2.863 97 T HA 0.726 5.076 4.350 -0.000 0.000 0.285 97 T C -0.726 173.911 174.700 -0.105 0.000 1.009 97 T CA -0.810 61.323 62.100 0.056 0.000 0.989 97 T CB 1.187 70.087 68.868 0.054 0.000 1.004 97 T HN 0.160 nan 8.240 nan 0.000 0.455 98 F N 0.665 120.644 119.950 0.047 0.000 2.450 98 F HA 0.731 5.258 4.527 -0.000 0.000 0.328 98 F C 1.204 177.054 175.800 0.084 0.000 1.068 98 F CA -0.528 57.504 58.000 0.053 0.000 1.007 98 F CB 1.330 40.327 39.000 -0.005 0.000 1.251 98 F HN 0.960 nan 8.300 nan 0.000 0.492 99 G N -0.411 108.579 108.800 0.316 0.000 2.462 99 G HA2 0.419 4.379 3.960 -0.000 0.000 0.319 99 G HA3 0.419 4.379 3.960 -0.000 0.000 0.319 99 G C 0.897 176.014 174.900 0.363 0.000 1.171 99 G CA -0.373 44.869 45.100 0.237 0.000 0.920 99 G HN 0.919 nan 8.290 nan 0.000 0.499 100 G N -0.679 108.266 108.800 0.243 0.000 2.516 100 G HA2 0.368 4.328 3.960 -0.000 0.000 0.221 100 G HA3 0.368 4.328 3.960 -0.000 0.000 0.221 100 G C 1.162 176.191 174.900 0.214 0.000 1.107 100 G CA 1.107 46.346 45.100 0.232 0.000 0.747 100 G HN 2.065 nan 8.290 nan 0.000 0.567 101 G N -2.385 106.484 108.800 0.115 0.000 2.758 101 G HA2 0.170 4.130 3.960 -0.000 0.000 0.686 101 G HA3 0.170 4.130 3.960 -0.000 0.000 0.686 101 G C -0.501 174.309 174.900 -0.150 0.000 1.389 101 G CA -0.226 44.648 45.100 -0.378 0.000 0.845 101 G HN 0.855 nan 8.290 nan 0.000 0.572 102 T N 0.586 115.055 114.554 -0.142 0.000 3.109 102 T HA 0.715 5.064 4.350 -0.000 0.000 0.311 102 T C 0.247 174.972 174.700 0.043 0.000 1.011 102 T CA 0.481 62.586 62.100 0.008 0.000 1.026 102 T CB 1.523 70.447 68.868 0.094 0.000 1.047 102 T HN 1.970 nan 8.240 nan 0.000 0.448 103 A N 2.570 125.406 122.820 0.027 0.000 2.289 103 A HA 0.898 5.218 4.320 -0.000 0.000 0.298 103 A C 0.273 177.905 177.584 0.081 0.000 1.208 103 A CA -0.374 51.695 52.037 0.053 0.000 0.845 103 A CB 0.253 19.268 19.000 0.024 0.000 1.125 103 A HN 1.084 nan 8.150 nan 0.000 0.517 104 A N 0.000 122.896 122.820 0.127 0.000 2.254 104 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 104 A CA 0.000 52.093 52.037 0.092 0.000 0.836 104 A CB 0.000 19.045 19.000 0.075 0.000 0.831 104 A HN 0.000 nan 8.150 nan 0.000 0.486