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 1nmb_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQTTSS LSASLGDRVT IScRASQDIS NYLNWYQQNP DGTVKLLIYY DATA SEQUENCE TSNLHSEVPS RFSGSGSGTD YSLTISNLEQ EDIATYFcQQ DFTLPFTFGG DATA SEQUENCE GTKLEIRRA 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 0.000 176.319 176.300 0.032 0.000 2.045 1 D CA 0.000 54.009 54.000 0.016 0.000 0.868 1 D CB 0.000 40.807 40.800 0.012 0.000 0.688 2 I N 1.349 121.945 120.570 0.042 0.000 2.505 2 I HA 0.007 4.176 4.170 -0.001 0.000 0.287 2 I C 0.192 176.337 176.117 0.048 0.000 1.104 2 I CA 0.181 61.516 61.300 0.059 0.000 1.387 2 I CB 0.162 38.218 38.000 0.094 0.000 1.404 2 I HN 0.031 nan 8.210 nan 0.000 0.528 3 Q N 6.363 126.191 119.800 0.046 0.000 2.295 3 Q HA 0.325 4.664 4.340 -0.001 0.000 0.259 3 Q C -0.557 175.473 176.000 0.049 0.000 0.976 3 Q CA 0.014 55.846 55.803 0.048 0.000 0.923 3 Q CB 0.988 29.753 28.738 0.045 0.000 1.185 3 Q HN 0.395 nan 8.270 nan 0.000 0.410 4 M N 2.550 122.181 119.600 0.051 0.000 2.111 4 M HA 0.211 4.690 4.480 -0.001 0.000 0.351 4 M C -0.639 175.701 176.300 0.066 0.000 1.214 4 M CA -0.272 55.055 55.300 0.045 0.000 1.120 4 M CB 0.179 32.794 32.600 0.024 0.000 1.443 4 M HN 0.420 nan 8.290 nan 0.000 0.429 5 T N 3.231 117.826 114.554 0.069 0.000 2.723 5 T HA 0.317 4.666 4.350 -0.001 0.000 0.297 5 T C 0.197 174.955 174.700 0.096 0.000 0.925 5 T CA -0.341 61.805 62.100 0.078 0.000 1.030 5 T CB 0.574 69.484 68.868 0.070 0.000 0.905 5 T HN 0.501 nan 8.240 nan 0.000 0.502 6 Q N 2.906 122.769 119.800 0.105 0.000 2.363 6 Q HA 0.316 4.655 4.340 -0.001 0.000 0.265 6 Q C -0.713 175.352 176.000 0.109 0.000 1.032 6 Q CA -0.633 55.248 55.803 0.130 0.000 0.746 6 Q CB 0.754 29.580 28.738 0.147 0.000 1.237 6 Q HN 0.732 nan 8.270 nan 0.000 0.475 7 T N 0.581 115.196 114.554 0.102 0.000 2.910 7 T HA 0.474 4.824 4.350 -0.001 0.000 0.323 7 T C -0.547 174.197 174.700 0.073 0.000 1.091 7 T CA -0.518 61.628 62.100 0.078 0.000 0.960 7 T CB 0.746 69.653 68.868 0.066 0.000 1.024 7 T HN 0.540 nan 8.240 nan 0.000 0.509 8 T N 1.536 116.130 114.554 0.066 0.000 3.412 8 T HA -0.035 4.315 4.350 -0.001 0.000 0.320 8 T C 0.655 175.391 174.700 0.059 0.000 0.759 8 T CA -0.268 61.866 62.100 0.056 0.000 1.026 8 T CB -1.105 67.795 68.868 0.053 0.000 1.386 8 T HN 0.714 nan 8.240 nan 0.000 0.452 9 S N 0.222 115.949 115.700 0.046 0.000 2.540 9 S HA 0.521 4.990 4.470 -0.001 0.000 0.218 9 S C 0.698 175.315 174.600 0.027 0.000 0.977 9 S CA -0.164 58.057 58.200 0.036 0.000 0.918 9 S CB 0.762 63.984 63.200 0.036 0.000 0.806 9 S HN 0.711 nan 8.310 nan 0.000 0.496 10 S N 0.755 116.474 115.700 0.032 0.000 2.619 10 S HA 0.704 5.173 4.470 -0.001 0.000 0.280 10 S C -1.449 173.168 174.600 0.030 0.000 1.150 10 S CA -0.666 57.551 58.200 0.028 0.000 0.978 10 S CB 1.047 64.261 63.200 0.023 0.000 1.041 10 S HN 0.409 nan 8.310 nan 0.000 0.485 11 L N 4.259 125.502 121.223 0.032 0.000 2.491 11 L HA 0.438 4.778 4.340 -0.001 0.000 0.267 11 L C -0.198 176.686 176.870 0.024 0.000 0.971 11 L CA -0.480 54.376 54.840 0.027 0.000 0.857 11 L CB 2.138 44.215 42.059 0.030 0.000 1.226 11 L HN 0.773 nan 8.230 nan 0.000 0.408 12 S N 2.383 118.092 115.700 0.016 0.000 2.584 12 S HA 0.893 5.362 4.470 -0.001 0.000 0.273 12 S C -0.065 174.539 174.600 0.007 0.000 1.311 12 S CA -0.394 57.814 58.200 0.013 0.000 1.034 12 S CB 2.361 65.567 63.200 0.010 0.000 0.939 12 S HN 0.724 nan 8.310 nan 0.000 0.513 13 A N 1.646 124.469 122.820 0.006 0.000 2.557 13 A HA 0.839 5.159 4.320 -0.001 0.000 0.292 13 A C -0.798 176.784 177.584 -0.003 0.000 1.139 13 A CA -0.900 51.135 52.037 -0.003 0.000 0.665 13 A CB 1.006 20.002 19.000 -0.006 0.000 1.285 13 A HN 0.796 nan 8.150 nan 0.000 0.433 14 S N -0.385 115.309 115.700 -0.010 0.000 2.548 14 S HA 0.584 5.053 4.470 -0.001 0.000 0.286 14 S C -0.901 173.689 174.600 -0.015 0.000 1.098 14 S CA -0.569 57.625 58.200 -0.009 0.000 0.930 14 S CB 1.275 64.469 63.200 -0.010 0.000 1.070 14 S HN 0.642 nan 8.310 nan 0.000 0.480 15 L N 2.788 124.004 121.223 -0.012 0.000 2.601 15 L HA 0.279 4.619 4.340 -0.001 0.000 0.277 15 L C 1.524 178.378 176.870 -0.026 0.000 1.219 15 L CA 2.108 56.937 54.840 -0.018 0.000 0.915 15 L CB -0.659 41.394 42.059 -0.011 0.000 1.160 15 L HN 1.120 nan 8.230 nan 0.000 0.494 16 G N 2.320 111.096 108.800 -0.039 0.000 2.339 16 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.209 16 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.209 16 G C 0.247 175.115 174.900 -0.053 0.000 1.015 16 G CA -0.050 45.023 45.100 -0.044 0.000 0.635 16 G HN 0.577 nan 8.290 nan 0.000 0.499 17 D N 0.709 121.079 120.400 -0.050 0.000 2.449 17 D HA 0.411 5.050 4.640 -0.001 0.000 0.236 17 D C 0.809 177.064 176.300 -0.075 0.000 1.149 17 D CA 0.323 54.291 54.000 -0.054 0.000 0.878 17 D CB 0.410 41.184 40.800 -0.044 0.000 1.198 17 D HN 0.344 nan 8.370 nan 0.000 0.446 18 R N 2.252 122.708 120.500 -0.073 0.000 2.230 18 R HA 0.327 4.667 4.340 -0.001 0.000 0.337 18 R C -1.259 174.988 176.300 -0.088 0.000 1.063 18 R CA -0.562 55.484 56.100 -0.091 0.000 0.935 18 R CB 0.211 30.462 30.300 -0.082 0.000 1.121 18 R HN 0.202 nan 8.270 nan 0.000 0.486 19 V N 2.843 122.693 119.914 -0.106 0.000 2.716 19 V HA 0.418 4.538 4.120 -0.001 0.000 0.304 19 V C 0.221 176.236 176.094 -0.132 0.000 1.053 19 V CA -0.475 61.764 62.300 -0.102 0.000 0.984 19 V CB 1.960 33.725 31.823 -0.097 0.000 1.021 19 V HN 0.684 nan 8.190 nan 0.000 0.467 20 T N 4.449 118.934 114.554 -0.116 0.000 2.949 20 T HA 0.596 4.945 4.350 -0.001 0.000 0.300 20 T C -0.731 173.895 174.700 -0.123 0.000 0.988 20 T CA -0.180 61.837 62.100 -0.139 0.000 0.993 20 T CB 0.936 69.741 68.868 -0.105 0.000 0.984 20 T HN 0.299 nan 8.240 nan 0.000 0.442 21 I N 2.603 123.056 120.570 -0.195 0.000 2.428 21 I HA 0.528 4.697 4.170 -0.001 0.000 0.296 21 I C 0.473 176.548 176.117 -0.070 0.000 0.985 21 I CA -0.095 61.129 61.300 -0.128 0.000 1.260 21 I CB 1.764 39.642 38.000 -0.203 0.000 1.389 21 I HN 0.491 nan 8.210 nan 0.000 0.484 22 S N 3.497 119.264 115.700 0.111 0.000 2.536 22 S HA 0.680 5.150 4.470 -0.001 0.000 0.298 22 S C -1.034 173.788 174.600 0.371 0.000 1.083 22 S CA -0.606 57.720 58.200 0.211 0.000 0.995 22 S CB 1.975 65.244 63.200 0.116 0.000 1.058 22 S HN 0.764 nan 8.310 nan 0.000 0.488 23 c N 2.374 121.233 118.600 0.432 0.000 2.802 23 c HA 0.821 5.391 4.570 -0.001 0.000 0.307 23 c C -1.305 172.931 174.090 0.243 0.000 1.222 23 c CA -0.619 55.905 56.329 0.324 0.000 1.580 23 c CB 0.968 43.615 42.510 0.228 0.000 2.119 23 c HN 1.052 nan 8.230 nan 0.000 0.479 24 R N 2.653 123.250 120.500 0.162 0.000 2.744 24 R HA 0.808 5.147 4.340 -0.001 0.000 0.279 24 R C -1.120 175.246 176.300 0.109 0.000 0.977 24 R CA -0.349 55.834 56.100 0.138 0.000 0.906 24 R CB 1.836 32.195 30.300 0.098 0.000 1.197 24 R HN 0.880 nan 8.270 nan 0.000 0.463 25 A N 0.849 123.738 122.820 0.115 0.000 2.365 25 A HA 0.484 4.804 4.320 -0.001 0.000 0.318 25 A C 0.388 178.010 177.584 0.062 0.000 1.091 25 A CA -0.784 51.301 52.037 0.080 0.000 0.763 25 A CB 1.645 20.701 19.000 0.093 0.000 1.248 25 A HN 0.721 nan 8.150 nan 0.000 0.442 26 S N 0.348 116.078 115.700 0.051 0.000 2.359 26 S HA -0.136 4.333 4.470 -0.001 0.000 0.223 26 S C 1.074 175.695 174.600 0.035 0.000 1.039 26 S CA 1.999 60.224 58.200 0.042 0.000 1.042 26 S CB -0.203 63.023 63.200 0.043 0.000 0.915 26 S HN 0.821 nan 8.310 nan 0.000 0.439 27 Q N 0.910 120.731 119.800 0.034 0.000 2.333 27 Q HA 0.359 4.698 4.340 -0.001 0.000 0.266 27 Q C -1.318 174.666 176.000 -0.027 0.000 1.053 27 Q CA -0.803 55.008 55.803 0.013 0.000 0.890 27 Q CB 0.937 29.698 28.738 0.038 0.000 1.337 27 Q HN 0.010 nan 8.270 nan 0.000 0.474 28 D N 1.129 121.483 120.400 -0.076 0.000 2.348 28 D HA 0.021 4.660 4.640 -0.001 0.000 0.259 28 D C 0.617 176.689 176.300 -0.381 0.000 1.296 28 D CA 0.081 54.001 54.000 -0.134 0.000 0.931 28 D CB -0.033 40.700 40.800 -0.111 0.000 1.067 28 D HN 0.602 nan 8.370 nan 0.000 0.503 29 I N 0.493 120.894 120.570 -0.281 0.000 3.646 29 I HA 0.073 4.243 4.170 -0.001 0.000 0.301 29 I C 0.941 176.863 176.117 -0.326 0.000 1.276 29 I CA -0.311 60.690 61.300 -0.498 0.000 1.254 29 I CB -0.325 37.611 38.000 -0.107 0.000 1.020 29 I HN 0.258 nan 8.210 nan 0.000 0.473 30 S N 2.131 117.725 115.700 -0.176 0.000 3.581 30 S HA -0.333 4.137 4.470 -0.001 0.000 0.354 30 S C 0.722 175.356 174.600 0.056 0.000 1.059 30 S CA 1.331 59.545 58.200 0.023 0.000 1.060 30 S CB -1.776 61.497 63.200 0.123 0.000 0.908 30 S HN 1.009 nan 8.310 nan 0.000 0.475 31 N N -2.668 116.050 118.700 0.030 0.000 2.967 31 N HA -0.224 4.515 4.740 -0.001 0.000 0.212 31 N C -0.531 174.661 175.510 -0.530 0.000 0.884 31 N CA 1.310 54.192 53.050 -0.281 0.000 1.030 31 N CB -1.139 36.951 38.487 -0.661 0.000 1.018 31 N HN 0.627 nan 8.380 nan 0.000 0.596 32 Y N 1.415 121.657 120.300 -0.096 0.000 2.604 32 Y HA 0.351 4.900 4.550 -0.001 0.000 0.341 32 Y C 0.158 175.985 175.900 -0.121 0.000 1.249 32 Y CA 0.273 58.424 58.100 0.086 0.000 1.926 32 Y CB -0.052 38.594 38.460 0.309 0.000 1.941 32 Y HN 0.169 nan 8.280 nan 0.000 0.426 33 L N 2.086 123.180 121.223 -0.215 0.000 2.422 33 L HA 0.585 4.925 4.340 -0.001 0.000 0.264 33 L C -1.206 175.507 176.870 -0.262 0.000 0.984 33 L CA -0.476 54.133 54.840 -0.385 0.000 0.819 33 L CB 1.463 42.993 42.059 -0.881 0.000 1.330 33 L HN 0.245 nan 8.230 nan 0.000 0.410 34 N N 2.372 120.897 118.700 -0.293 0.000 2.577 34 N HA 0.528 5.268 4.740 -0.001 0.000 0.285 34 N C -1.915 173.322 175.510 -0.455 0.000 1.309 34 N CA -0.387 52.536 53.050 -0.210 0.000 0.798 34 N CB 1.575 39.991 38.487 -0.118 0.000 1.463 34 N HN 0.495 nan 8.380 nan 0.000 0.518 35 W N 0.105 121.282 121.300 -0.206 0.000 3.022 35 W HA 0.483 5.142 4.660 -0.001 0.000 0.335 35 W C -1.133 175.184 176.519 -0.336 0.000 1.133 35 W CA -0.428 56.865 57.345 -0.087 0.000 1.219 35 W CB 1.087 30.530 29.460 -0.028 0.000 1.409 35 W HN 0.334 nan 8.180 nan 0.000 0.507 36 Y N 1.358 121.915 120.300 0.428 0.000 2.462 36 Y HA 0.391 4.940 4.550 -0.001 0.000 0.346 36 Y C -0.155 175.969 175.900 0.372 0.000 0.976 36 Y CA -1.299 57.003 58.100 0.337 0.000 1.044 36 Y CB 2.385 41.019 38.460 0.291 0.000 1.230 36 Y HN 0.307 nan 8.280 nan 0.000 0.455 37 Q N 3.000 122.983 119.800 0.305 0.000 2.331 37 Q HA 0.363 4.703 4.340 -0.001 0.000 0.267 37 Q C -1.464 174.594 176.000 0.097 0.000 1.006 37 Q CA -0.871 54.951 55.803 0.032 0.000 0.818 37 Q CB 1.728 30.442 28.738 -0.040 0.000 1.276 37 Q HN 0.795 nan 8.270 nan 0.000 0.450 38 Q N 3.692 123.538 119.800 0.076 0.000 2.381 38 Q HA 0.230 4.569 4.340 -0.001 0.000 0.263 38 Q C -1.029 174.983 176.000 0.020 0.000 1.030 38 Q CA -0.568 55.314 55.803 0.132 0.000 0.772 38 Q CB 0.824 29.766 28.738 0.340 0.000 1.232 38 Q HN 0.787 nan 8.270 nan 0.000 0.476 39 N N 4.269 122.977 118.700 0.014 0.000 2.482 39 N HA 0.152 4.892 4.740 -0.001 0.000 0.260 39 N C -1.557 173.963 175.510 0.016 0.000 1.236 39 N CA -0.922 52.130 53.050 0.005 0.000 0.938 39 N CB 0.695 39.196 38.487 0.024 0.000 1.128 39 N HN 0.330 nan 8.380 nan 0.000 0.448 40 P HA -0.288 nan 4.420 nan 0.000 0.219 40 P C -0.104 177.207 177.300 0.017 0.000 1.147 40 P CA 1.488 64.597 63.100 0.015 0.000 0.821 40 P CB 0.076 31.785 31.700 0.014 0.000 0.771 41 D N -1.131 119.279 120.400 0.017 0.000 2.146 41 D HA 0.008 4.647 4.640 -0.001 0.000 0.209 41 D C 1.977 178.283 176.300 0.010 0.000 0.973 41 D CA 1.755 55.762 54.000 0.013 0.000 0.860 41 D CB -0.660 40.148 40.800 0.012 0.000 1.015 41 D HN 0.349 nan 8.370 nan 0.000 0.465 42 G N -0.248 108.559 108.800 0.011 0.000 4.258 42 G HA2 -0.093 3.866 3.960 -0.001 0.000 0.208 42 G HA3 -0.093 3.866 3.960 -0.001 0.000 0.208 42 G C 0.066 174.968 174.900 0.003 0.000 0.777 42 G CA -0.033 45.068 45.100 0.002 0.000 0.836 42 G HN 0.197 nan 8.290 nan 0.000 0.499 43 T N 2.252 116.815 114.554 0.014 0.000 2.738 43 T HA 0.342 4.691 4.350 -0.001 0.000 0.277 43 T C 0.248 174.971 174.700 0.039 0.000 0.981 43 T CA 0.401 62.515 62.100 0.023 0.000 1.211 43 T CB 1.622 70.510 68.868 0.032 0.000 0.932 43 T HN 0.215 nan 8.240 nan 0.000 0.522 44 V N 5.513 125.447 119.914 0.033 0.000 2.333 44 V HA 0.374 4.494 4.120 -0.001 0.000 0.274 44 V C 0.417 176.587 176.094 0.126 0.000 1.028 44 V CA -0.633 61.709 62.300 0.071 0.000 0.851 44 V CB 1.038 32.845 31.823 -0.027 0.000 1.000 44 V HN 0.725 nan 8.190 nan 0.000 0.456 45 K N 4.330 124.828 120.400 0.163 0.000 2.208 45 K HA 0.686 5.005 4.320 -0.001 0.000 0.247 45 K C -1.268 175.428 176.600 0.159 0.000 0.953 45 K CA -0.847 55.526 56.287 0.144 0.000 0.837 45 K CB 2.198 34.754 32.500 0.094 0.000 1.131 45 K HN 0.538 nan 8.250 nan 0.000 0.431 46 L N 4.701 125.959 121.223 0.059 0.000 2.309 46 L HA 0.302 4.641 4.340 -0.001 0.000 0.282 46 L C -0.294 176.532 176.870 -0.072 0.000 1.036 46 L CA 0.047 54.786 54.840 -0.168 0.000 0.806 46 L CB 1.153 43.059 42.059 -0.253 0.000 1.220 46 L HN 0.872 nan 8.230 nan 0.000 0.429 47 L N 3.948 125.102 121.223 -0.114 0.000 2.614 47 L HA 0.415 4.755 4.340 -0.001 0.000 0.185 47 L C -0.164 176.722 176.870 0.027 0.000 1.098 47 L CA -0.058 54.732 54.840 -0.083 0.000 0.852 47 L CB 0.258 42.148 42.059 -0.283 0.000 1.213 47 L HN 0.452 nan 8.230 nan 0.000 0.491 48 I N -0.566 120.029 120.570 0.041 0.000 2.603 48 I HA 0.312 4.482 4.170 -0.001 0.000 0.300 48 I C -1.217 174.980 176.117 0.134 0.000 1.017 48 I CA -0.858 60.497 61.300 0.092 0.000 1.098 48 I CB 1.979 40.041 38.000 0.104 0.000 1.279 48 I HN -0.002 nan 8.210 nan 0.000 0.437 49 Y N 3.317 123.643 120.300 0.044 0.000 2.534 49 Y HA 0.534 5.083 4.550 -0.001 0.000 0.345 49 Y C -0.488 175.488 175.900 0.126 0.000 1.031 49 Y CA -1.919 56.201 58.100 0.033 0.000 1.022 49 Y CB 0.554 39.018 38.460 0.007 0.000 1.292 49 Y HN 0.588 nan 8.280 nan 0.000 0.459 50 Y N 3.284 123.600 120.300 0.027 0.000 3.125 50 Y HA -0.314 4.235 4.550 -0.001 0.000 0.200 50 Y C 0.891 176.721 175.900 -0.117 0.000 1.373 50 Y CA 1.514 59.566 58.100 -0.079 0.000 1.180 50 Y CB -1.680 36.733 38.460 -0.079 0.000 1.381 50 Y HN 1.188 nan 8.280 nan 0.000 0.501 51 T N -2.326 112.110 114.554 -0.197 0.000 13.097 51 T HA -0.373 3.976 4.350 -0.001 0.000 0.418 51 T C 1.009 175.711 174.700 0.002 0.000 1.446 51 T CA 3.121 65.178 62.100 -0.071 0.000 2.371 51 T CB -1.690 67.106 68.868 -0.120 0.000 2.810 51 T HN 1.262 nan 8.240 nan 0.000 0.655 52 S N 0.724 116.376 115.700 -0.080 0.000 2.578 52 S HA 0.326 4.795 4.470 -0.001 0.000 0.228 52 S C 0.111 174.631 174.600 -0.133 0.000 1.022 52 S CA -0.339 57.819 58.200 -0.070 0.000 0.967 52 S CB 0.243 63.413 63.200 -0.050 0.000 0.914 52 S HN 0.527 nan 8.310 nan 0.000 0.515 53 N N 2.445 120.961 118.700 -0.306 0.000 2.420 53 N HA 0.465 5.204 4.740 -0.001 0.000 0.262 53 N C -0.982 174.345 175.510 -0.305 0.000 1.144 53 N CA -0.189 52.570 53.050 -0.484 0.000 0.952 53 N CB 0.554 38.288 38.487 -1.255 0.000 1.081 53 N HN 0.232 nan 8.380 nan 0.000 0.480 54 L N 2.128 123.314 121.223 -0.061 0.000 2.397 54 L HA 0.167 4.506 4.340 -0.001 0.000 0.271 54 L C 0.910 177.925 176.870 0.242 0.000 1.148 54 L CA -0.135 54.753 54.840 0.080 0.000 0.825 54 L CB 0.173 42.276 42.059 0.073 0.000 1.117 54 L HN 0.560 nan 8.230 nan 0.000 0.456 55 H N 0.752 119.926 119.070 0.172 0.000 2.534 55 H HA 0.334 4.889 4.556 -0.001 0.000 0.364 55 H C -0.170 175.224 175.328 0.110 0.000 1.328 55 H CA -0.734 55.427 56.048 0.188 0.000 1.415 55 H CB 0.768 30.592 29.762 0.104 0.000 1.573 55 H HN 0.658 nan 8.280 nan 0.000 0.601 56 S N 1.486 116.754 115.700 -0.721 0.000 2.558 56 S HA -0.012 4.457 4.470 -0.001 0.000 0.288 56 S C -0.238 174.194 174.600 -0.280 0.000 1.318 56 S CA 0.402 58.328 58.200 -0.457 0.000 1.056 56 S CB -0.138 62.736 63.200 -0.544 0.000 0.853 56 S HN 0.727 nan 8.310 nan 0.000 0.505 57 E N -1.038 119.097 120.200 -0.108 0.000 2.228 57 E HA -0.177 4.173 4.350 -0.001 0.000 0.213 57 E C -1.153 175.461 176.600 0.023 0.000 1.282 57 E CA 0.063 56.446 56.400 -0.029 0.000 0.707 57 E CB -1.481 28.204 29.700 -0.025 0.000 1.150 57 E HN 0.302 nan 8.360 nan 0.000 0.362 58 V N 1.048 120.993 119.914 0.052 0.000 2.444 58 V HA 0.271 4.391 4.120 -0.001 0.000 0.294 58 V C -1.905 174.304 176.094 0.193 0.000 1.022 58 V CA -1.891 60.476 62.300 0.112 0.000 0.850 58 V CB 1.735 33.605 31.823 0.079 0.000 0.992 58 V HN 0.094 nan 8.190 nan 0.000 0.426 59 P HA -0.051 nan 4.420 nan 0.000 0.257 59 P C 1.005 178.435 177.300 0.216 0.000 1.153 59 P CA 0.463 63.713 63.100 0.250 0.000 0.762 59 P CB 0.405 32.273 31.700 0.279 0.000 0.743 60 S N 3.906 119.661 115.700 0.090 0.000 2.493 60 S HA -0.226 4.243 4.470 -0.001 0.000 0.243 60 S C 1.527 176.133 174.600 0.010 0.000 0.991 60 S CA 0.738 58.968 58.200 0.051 0.000 0.957 60 S CB -0.581 62.631 63.200 0.019 0.000 0.756 60 S HN 0.593 nan 8.310 nan 0.000 0.521 61 R N 0.290 120.757 120.500 -0.055 0.000 2.153 61 R HA 0.116 4.456 4.340 -0.001 0.000 0.218 61 R C -0.210 175.984 176.300 -0.176 0.000 1.072 61 R CA 0.192 56.193 56.100 -0.164 0.000 0.990 61 R CB -0.640 29.488 30.300 -0.285 0.000 0.889 61 R HN 0.397 nan 8.270 nan 0.000 0.452 62 F N 2.273 122.182 119.950 -0.068 0.000 2.543 62 F HA 0.127 4.653 4.527 -0.001 0.000 0.375 62 F C 0.869 176.599 175.800 -0.116 0.000 1.075 62 F CA 0.299 58.234 58.000 -0.108 0.000 1.225 62 F CB 1.036 39.989 39.000 -0.078 0.000 1.099 62 F HN -0.013 nan 8.300 nan 0.000 0.561 63 S N 1.843 117.557 115.700 0.024 0.000 2.607 63 S HA 0.916 5.386 4.470 -0.001 0.000 0.303 63 S C -0.359 174.167 174.600 -0.123 0.000 1.086 63 S CA -0.365 57.806 58.200 -0.049 0.000 0.995 63 S CB 1.639 64.791 63.200 -0.079 0.000 1.084 63 S HN 0.919 nan 8.310 nan 0.000 0.507 64 G N 1.010 109.755 108.800 -0.092 0.000 2.753 64 G HA2 0.617 4.576 3.960 -0.001 0.000 0.297 64 G HA3 0.617 4.576 3.960 -0.001 0.000 0.297 64 G C -0.943 173.954 174.900 -0.006 0.000 1.430 64 G CA -0.096 44.952 45.100 -0.088 0.000 1.040 64 G HN 1.287 nan 8.290 nan 0.000 0.530 65 S N -0.037 115.692 115.700 0.049 0.000 2.727 65 S HA 0.969 5.438 4.470 -0.001 0.000 0.278 65 S C -0.079 174.592 174.600 0.118 0.000 1.186 65 S CA 0.081 58.312 58.200 0.053 0.000 0.836 65 S CB 1.485 64.677 63.200 -0.014 0.000 1.186 65 S HN 2.716 nan 8.310 nan 0.000 0.499 66 G N -0.069 108.721 108.800 -0.016 0.000 2.525 66 G HA2 0.459 4.418 3.960 -0.001 0.000 0.685 66 G HA3 0.459 4.418 3.960 -0.001 0.000 0.685 66 G C -0.484 174.128 174.900 -0.480 0.000 1.285 66 G CA 0.041 44.997 45.100 -0.239 0.000 0.849 66 G HN 2.095 nan 8.290 nan 0.000 0.653 67 S N -0.070 115.212 115.700 -0.696 0.000 2.911 67 S HA 0.971 5.441 4.470 -0.001 0.000 0.319 67 S C 1.673 175.869 174.600 -0.672 0.000 1.154 67 S CA 0.500 58.377 58.200 -0.539 0.000 0.857 67 S CB 1.224 64.282 63.200 -0.237 0.000 1.279 67 S HN 2.825 nan 8.310 nan 0.000 0.593 68 G N 1.496 110.128 108.800 -0.280 0.000 2.684 68 G HA2 -0.430 3.530 3.960 -0.001 0.000 0.358 68 G HA3 -0.430 3.530 3.960 -0.001 0.000 0.358 68 G C 1.040 175.878 174.900 -0.103 0.000 1.164 68 G CA 2.735 47.739 45.100 -0.161 0.000 0.935 68 G HN 1.962 nan 8.290 nan 0.000 0.574 69 T N -2.295 112.191 114.554 -0.113 0.000 3.001 69 T HA 0.358 4.707 4.350 -0.001 0.000 0.251 69 T C 0.244 174.963 174.700 0.032 0.000 1.040 69 T CA 0.961 63.074 62.100 0.021 0.000 0.985 69 T CB 0.527 69.401 68.868 0.012 0.000 1.011 69 T HN 0.480 nan 8.240 nan 0.000 0.509 70 D N 0.990 121.276 120.400 -0.191 0.000 2.391 70 D HA 0.489 5.129 4.640 -0.001 0.000 0.245 70 D C -1.290 174.812 176.300 -0.329 0.000 1.069 70 D CA -0.311 53.621 54.000 -0.112 0.000 0.831 70 D CB 1.698 42.448 40.800 -0.082 0.000 1.204 70 D HN 0.236 nan 8.370 nan 0.000 0.503 71 Y N -0.054 120.312 120.300 0.109 0.000 2.634 71 Y HA 0.504 5.054 4.550 -0.001 0.000 0.340 71 Y C 0.149 176.207 175.900 0.265 0.000 1.058 71 Y CA -0.790 57.414 58.100 0.173 0.000 1.081 71 Y CB 2.120 40.711 38.460 0.217 0.000 1.295 71 Y HN 0.272 nan 8.280 nan 0.000 0.487 72 S N 0.778 116.703 115.700 0.376 0.000 2.542 72 S HA 0.515 4.984 4.470 -0.001 0.000 0.276 72 S C -1.953 172.457 174.600 -0.316 0.000 1.148 72 S CA -0.843 57.399 58.200 0.071 0.000 0.886 72 S CB 1.276 64.475 63.200 -0.002 0.000 1.109 72 S HN 0.739 nan 8.310 nan 0.000 0.458 73 L N 2.169 122.891 121.223 -0.836 0.000 2.295 73 L HA 0.653 4.992 4.340 -0.001 0.000 0.285 73 L C -0.902 175.669 176.870 -0.500 0.000 1.035 73 L CA -0.095 54.177 54.840 -0.947 0.000 0.806 73 L CB 1.578 42.723 42.059 -1.524 0.000 1.214 73 L HN 0.919 nan 8.230 nan 0.000 0.426 74 T N 6.200 120.559 114.554 -0.324 0.000 2.809 74 T HA 0.467 4.817 4.350 -0.001 0.000 0.296 74 T C -0.044 174.539 174.700 -0.194 0.000 1.015 74 T CA -0.240 61.726 62.100 -0.223 0.000 0.954 74 T CB 0.667 69.440 68.868 -0.157 0.000 0.950 74 T HN 0.350 nan 8.240 nan 0.000 0.450 75 I N 3.434 123.869 120.570 -0.224 0.000 2.312 75 I HA 0.146 4.316 4.170 -0.001 0.000 0.291 75 I C 1.743 177.723 176.117 -0.228 0.000 1.031 75 I CA -0.322 60.814 61.300 -0.273 0.000 1.293 75 I CB 1.515 39.348 38.000 -0.279 0.000 1.403 75 I HN 0.717 nan 8.210 nan 0.000 0.484 76 S N 5.325 120.881 115.700 -0.240 0.000 2.325 76 S HA -0.074 4.396 4.470 -0.001 0.000 0.213 76 S C 0.668 175.178 174.600 -0.150 0.000 1.031 76 S CA 0.613 58.709 58.200 -0.172 0.000 0.984 76 S CB -0.353 62.754 63.200 -0.154 0.000 0.939 76 S HN 0.742 nan 8.310 nan 0.000 0.438 77 N N 1.744 120.343 118.700 -0.169 0.000 2.898 77 N HA 0.399 5.138 4.740 -0.001 0.000 0.245 77 N C -1.229 174.203 175.510 -0.130 0.000 1.185 77 N CA -0.235 52.739 53.050 -0.126 0.000 0.879 77 N CB 1.066 39.489 38.487 -0.106 0.000 1.157 77 N HN 0.272 nan 8.380 nan 0.000 0.503 78 L N 1.707 122.863 121.223 -0.110 0.000 2.771 78 L HA -0.106 4.233 4.340 -0.001 0.000 0.278 78 L C 0.301 177.138 176.870 -0.055 0.000 1.175 78 L CA 1.207 55.997 54.840 -0.083 0.000 0.973 78 L CB -0.136 41.892 42.059 -0.051 0.000 1.286 78 L HN 0.514 nan 8.230 nan 0.000 0.481 79 E N 3.019 123.189 120.200 -0.050 0.000 2.222 79 E HA 0.069 4.418 4.350 -0.001 0.000 0.272 79 E C 0.353 176.961 176.600 0.014 0.000 0.982 79 E CA -0.599 55.789 56.400 -0.021 0.000 0.842 79 E CB 1.612 31.296 29.700 -0.026 0.000 1.144 79 E HN 0.494 nan 8.360 nan 0.000 0.397 80 Q N 2.188 121.999 119.800 0.017 0.000 2.156 80 Q HA -0.268 4.072 4.340 -0.001 0.000 0.211 80 Q C 1.126 177.157 176.000 0.051 0.000 0.995 80 Q CA 2.077 57.898 55.803 0.030 0.000 0.877 80 Q CB 0.005 28.756 28.738 0.023 0.000 0.920 80 Q HN 0.640 nan 8.270 nan 0.000 0.416 81 E N -0.724 119.511 120.200 0.058 0.000 2.461 81 E HA -0.109 4.241 4.350 -0.001 0.000 0.196 81 E C -0.104 176.579 176.600 0.138 0.000 1.129 81 E CA 0.586 57.036 56.400 0.084 0.000 0.902 81 E CB 0.147 29.896 29.700 0.080 0.000 0.963 81 E HN 0.302 nan 8.360 nan 0.000 0.503 82 D N 0.439 120.928 120.400 0.149 0.000 2.433 82 D HA 0.104 4.743 4.640 -0.001 0.000 0.211 82 D C 0.081 176.533 176.300 0.254 0.000 1.114 82 D CA -0.187 53.975 54.000 0.269 0.000 0.837 82 D CB 0.418 41.346 40.800 0.214 0.000 0.984 82 D HN 0.153 nan 8.370 nan 0.000 0.505 83 I N 2.029 122.682 120.570 0.137 0.000 2.382 83 I HA 0.337 4.507 4.170 -0.001 0.000 0.297 83 I C 0.652 176.796 176.117 0.046 0.000 1.172 83 I CA -0.265 61.094 61.300 0.098 0.000 1.825 83 I CB -1.654 36.383 38.000 0.061 0.000 1.509 83 I HN -0.166 nan 8.210 nan 0.000 0.842 84 A N 4.012 126.832 122.820 0.000 0.000 2.507 84 A HA 0.853 5.173 4.320 -0.001 0.000 0.284 84 A C -0.139 177.277 177.584 -0.279 0.000 1.281 84 A CA -0.452 51.492 52.037 -0.154 0.000 0.744 84 A CB 1.051 19.905 19.000 -0.244 0.000 1.332 84 A HN 0.314 nan 8.150 nan 0.000 0.454 85 T N 0.808 115.139 114.554 -0.371 0.000 2.794 85 T HA 0.588 4.937 4.350 -0.001 0.000 0.280 85 T C -1.484 172.800 174.700 -0.692 0.000 0.987 85 T CA 0.359 62.190 62.100 -0.448 0.000 0.993 85 T CB 0.244 68.853 68.868 -0.431 0.000 0.939 85 T HN 0.319 nan 8.240 nan 0.000 0.449 86 Y N 1.870 122.021 120.300 -0.249 0.000 2.341 86 Y HA 0.592 5.142 4.550 -0.001 0.000 0.337 86 Y C -0.427 175.416 175.900 -0.095 0.000 1.014 86 Y CA -1.260 56.837 58.100 -0.005 0.000 1.111 86 Y CB 1.031 39.598 38.460 0.178 0.000 1.194 86 Y HN 0.545 nan 8.280 nan 0.000 0.462 87 F N 2.434 122.649 119.950 0.442 0.000 2.493 87 F HA 0.519 5.046 4.527 -0.001 0.000 0.329 87 F C 0.092 176.001 175.800 0.183 0.000 1.126 87 F CA -1.223 56.964 58.000 0.312 0.000 0.937 87 F CB 0.909 40.073 39.000 0.274 0.000 1.146 87 F HN 0.525 nan 8.300 nan 0.000 0.442 88 c N 1.929 120.495 118.600 -0.056 0.000 2.422 88 c HA 0.831 5.400 4.570 -0.001 0.000 0.364 88 c C -0.372 173.588 174.090 -0.216 0.000 1.251 88 c CA -0.508 55.394 56.329 -0.712 0.000 2.441 88 c CB 1.381 43.108 42.510 -1.304 0.000 2.393 88 c HN 0.905 nan 8.230 nan 0.000 0.606 89 Q N 0.983 120.581 119.800 -0.338 0.000 2.472 89 Q HA 0.478 4.818 4.340 -0.001 0.000 0.281 89 Q C -1.922 173.878 176.000 -0.334 0.000 0.997 89 Q CA -0.120 55.461 55.803 -0.371 0.000 0.828 89 Q CB 2.367 30.821 28.738 -0.473 0.000 1.443 89 Q HN 0.986 nan 8.270 nan 0.000 0.390 90 Q N 0.897 120.534 119.800 -0.273 0.000 2.342 90 Q HA 0.489 4.828 4.340 -0.001 0.000 0.267 90 Q C -1.052 174.969 176.000 0.036 0.000 1.038 90 Q CA -0.395 55.346 55.803 -0.103 0.000 0.832 90 Q CB 1.664 30.384 28.738 -0.030 0.000 1.323 90 Q HN 0.618 nan 8.270 nan 0.000 0.448 91 D N 1.551 122.047 120.400 0.159 0.000 2.673 91 D HA 0.057 4.697 4.640 -0.001 0.000 0.278 91 D C -0.091 176.390 176.300 0.301 0.000 1.393 91 D CA -0.489 53.716 54.000 0.341 0.000 0.805 91 D CB -0.414 40.343 40.800 -0.071 0.000 1.110 91 D HN 0.435 nan 8.370 nan 0.000 0.476 92 F N 1.339 121.335 119.950 0.077 0.000 2.186 92 F HA 0.148 4.675 4.527 -0.001 0.000 0.299 92 F C 0.433 176.156 175.800 -0.128 0.000 1.090 92 F CA 0.992 58.934 58.000 -0.098 0.000 1.307 92 F CB 0.235 39.249 39.000 0.023 0.000 1.019 92 F HN 0.046 nan 8.300 nan 0.000 0.489 93 T N -0.526 113.895 114.554 -0.221 0.000 2.787 93 T HA 0.517 4.866 4.350 -0.001 0.000 0.297 93 T C -1.712 172.794 174.700 -0.323 0.000 1.221 93 T CA -0.713 61.156 62.100 -0.386 0.000 1.006 93 T CB 0.816 69.442 68.868 -0.402 0.000 1.328 93 T HN -0.112 nan 8.240 nan 0.000 0.509 94 L N 3.733 124.721 121.223 -0.391 0.000 2.325 94 L HA 0.625 4.965 4.340 -0.001 0.000 0.279 94 L C -1.680 175.026 176.870 -0.274 0.000 1.054 94 L CA -1.744 52.806 54.840 -0.482 0.000 0.804 94 L CB 0.992 42.769 42.059 -0.470 0.000 1.200 94 L HN 0.550 nan 8.230 nan 0.000 0.436 95 P HA 0.278 nan 4.420 nan 0.000 0.278 95 P C -0.907 176.236 177.300 -0.261 0.000 1.266 95 P CA -0.459 62.461 63.100 -0.300 0.000 0.807 95 P CB 0.549 32.165 31.700 -0.140 0.000 1.094 96 F N 0.190 120.095 119.950 -0.074 0.000 2.418 96 F HA 0.364 4.890 4.527 -0.001 0.000 0.341 96 F C 1.448 177.151 175.800 -0.161 0.000 1.120 96 F CA 0.270 58.179 58.000 -0.153 0.000 1.232 96 F CB 0.335 39.220 39.000 -0.191 0.000 1.175 96 F HN 0.265 nan 8.300 nan 0.000 0.569 97 T N -0.699 113.807 114.554 -0.080 0.000 2.901 97 T HA 0.802 5.152 4.350 -0.001 0.000 0.293 97 T C -1.108 173.382 174.700 -0.351 0.000 1.084 97 T CA -0.850 61.210 62.100 -0.067 0.000 1.008 97 T CB 1.711 70.593 68.868 0.022 0.000 1.170 97 T HN 0.182 nan 8.240 nan 0.000 0.509 98 F N -0.378 119.575 119.950 0.006 0.000 2.577 98 F HA 0.732 5.258 4.527 -0.001 0.000 0.318 98 F C 1.006 176.828 175.800 0.037 0.000 1.065 98 F CA -0.784 57.215 58.000 -0.003 0.000 0.929 98 F CB 1.878 40.844 39.000 -0.056 0.000 1.237 98 F HN 1.025 nan 8.300 nan 0.000 0.468 99 G N 0.009 108.957 108.800 0.245 0.000 2.588 99 G HA2 0.397 4.357 3.960 -0.001 0.000 0.278 99 G HA3 0.397 4.357 3.960 -0.001 0.000 0.278 99 G C 0.978 176.036 174.900 0.264 0.000 1.307 99 G CA -0.208 45.007 45.100 0.191 0.000 1.016 99 G HN 0.914 nan 8.290 nan 0.000 0.503 100 G N -1.469 107.452 108.800 0.201 0.000 2.422 100 G HA2 0.433 4.392 3.960 -0.001 0.000 0.218 100 G HA3 0.433 4.392 3.960 -0.001 0.000 0.218 100 G C 0.996 176.042 174.900 0.244 0.000 1.140 100 G CA 1.094 46.314 45.100 0.200 0.000 0.775 100 G HN 2.036 nan 8.290 nan 0.000 0.545 101 G N -2.455 106.449 108.800 0.172 0.000 2.570 101 G HA2 0.294 4.253 3.960 -0.001 0.000 0.686 101 G HA3 0.294 4.253 3.960 -0.001 0.000 0.686 101 G C -0.686 174.161 174.900 -0.088 0.000 1.257 101 G CA -0.327 44.687 45.100 -0.143 0.000 0.846 101 G HN 0.757 nan 8.290 nan 0.000 0.627 102 T N 0.742 115.204 114.554 -0.153 0.000 3.186 102 T HA 0.473 4.822 4.350 -0.001 0.000 0.320 102 T C -0.262 174.428 174.700 -0.018 0.000 0.955 102 T CA -0.636 61.459 62.100 -0.009 0.000 1.030 102 T CB 1.566 70.496 68.868 0.104 0.000 1.013 102 T HN 0.732 nan 8.240 nan 0.000 0.454 103 K N 3.277 123.662 120.400 -0.024 0.000 2.316 103 K HA 0.488 4.807 4.320 -0.001 0.000 0.289 103 K C -0.613 176.010 176.600 0.038 0.000 1.070 103 K CA -0.736 55.543 56.287 -0.014 0.000 0.928 103 K CB 0.151 32.641 32.500 -0.016 0.000 1.039 103 K HN 0.373 nan 8.250 nan 0.000 0.480 104 L N 4.660 125.927 121.223 0.073 0.000 2.326 104 L HA 0.346 4.686 4.340 -0.001 0.000 0.278 104 L C 0.092 176.996 176.870 0.058 0.000 1.092 104 L CA 0.510 55.406 54.840 0.093 0.000 0.810 104 L CB 0.679 42.844 42.059 0.176 0.000 1.153 104 L HN 0.879 nan 8.230 nan 0.000 0.439 105 E N 4.029 124.255 120.200 0.043 0.000 2.445 105 E HA 0.458 4.808 4.350 -0.001 0.000 0.273 105 E C -1.429 175.186 176.600 0.025 0.000 0.961 105 E CA -0.937 55.481 56.400 0.031 0.000 0.807 105 E CB 1.708 31.422 29.700 0.023 0.000 1.362 105 E HN 0.197 nan 8.360 nan 0.000 0.453 106 I N 1.136 121.717 120.570 0.019 0.000 2.437 106 I HA 0.354 4.523 4.170 -0.001 0.000 0.298 106 I C 0.149 176.271 176.117 0.009 0.000 0.984 106 I CA -0.857 60.451 61.300 0.013 0.000 1.214 106 I CB 1.127 39.134 38.000 0.012 0.000 1.365 106 I HN 0.577 nan 8.210 nan 0.000 0.469 107 R N 5.572 126.076 120.500 0.006 0.000 2.221 107 R HA 0.492 4.831 4.340 -0.001 0.000 0.327 107 R C -0.438 175.864 176.300 0.002 0.000 1.033 107 R CA -0.289 55.813 56.100 0.004 0.000 0.887 107 R CB 0.459 30.759 30.300 0.001 0.000 1.057 107 R HN 0.742 nan 8.270 nan 0.000 0.455 108 R N 3.187 123.689 120.500 0.003 0.000 2.962 108 R HA 0.769 5.108 4.340 -0.001 0.000 0.256 108 R C -0.867 175.434 176.300 0.002 0.000 1.199 108 R CA -0.514 55.588 56.100 0.002 0.000 1.012 108 R CB -0.219 30.083 30.300 0.004 0.000 1.289 108 R HN 0.435 nan 8.270 nan 0.000 0.462 109 A N 0.000 122.821 122.820 0.002 0.000 2.254 109 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 109 A CA 0.000 52.038 52.037 0.002 0.000 0.836 109 A CB 0.000 19.001 19.000 0.001 0.000 0.831 109 A HN 0.000 nan 8.150 nan 0.000 0.486