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 3knl_1_J DATA FIRST_RESID 3 DATA SEQUENCE KIRIKLRGFD HKTLDASAQK IVEAARRSGA QVSGPIPLPT RVRRFTVIRG DATA SEQUENCE PFKHKDSREH FELRTHNRLV DIINPNRKTI EQLMTLDLPT GVEIEIKTV 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.600 176.600 -0.001 0.000 0.988 3 K CA 0.000 56.287 56.287 -0.001 0.000 0.838 3 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 4 I N 3.202 123.771 120.570 -0.001 0.000 2.342 4 I HA 0.269 4.439 4.170 -0.000 0.000 0.291 4 I C -0.044 176.072 176.117 -0.001 0.000 1.010 4 I CA -0.488 60.811 61.300 -0.002 0.000 1.308 4 I CB 1.077 39.076 38.000 -0.002 0.000 1.400 4 I HN 0.093 nan 8.210 nan 0.000 0.488 5 R N 7.388 127.887 120.500 -0.001 0.000 2.604 5 R HA 0.756 5.096 4.340 -0.000 0.000 0.287 5 R C -0.952 175.347 176.300 -0.001 0.000 0.970 5 R CA -0.668 55.432 56.100 -0.000 0.000 0.946 5 R CB 1.533 31.834 30.300 0.001 0.000 1.127 5 R HN 0.743 nan 8.270 nan 0.000 0.473 6 I N 0.732 121.302 120.570 -0.001 0.000 2.540 6 I HA 0.396 4.566 4.170 -0.000 0.000 0.280 6 I C -1.056 175.061 176.117 0.001 0.000 1.083 6 I CA -1.115 60.184 61.300 -0.002 0.000 1.080 6 I CB 1.843 39.841 38.000 -0.004 0.000 1.205 6 I HN 0.240 nan 8.210 nan 0.000 0.459 7 K N 7.179 127.580 120.400 0.001 0.000 2.310 7 K HA 0.503 4.823 4.320 -0.000 0.000 0.290 7 K C -0.742 175.859 176.600 0.003 0.000 1.077 7 K CA -0.262 56.028 56.287 0.005 0.000 0.922 7 K CB 1.722 34.226 32.500 0.006 0.000 1.057 7 K HN 0.721 nan 8.250 nan 0.000 0.479 8 L N 5.355 126.583 121.223 0.008 0.000 2.313 8 L HA 0.359 4.699 4.340 -0.000 0.000 0.273 8 L C 1.032 177.915 176.870 0.021 0.000 1.028 8 L CA -0.461 54.383 54.840 0.005 0.000 0.871 8 L CB 0.864 42.923 42.059 0.000 0.000 1.242 8 L HN 0.408 nan 8.230 nan 0.000 0.434 9 R N 1.681 122.190 120.500 0.014 0.000 1.832 9 R HA 0.786 5.126 4.340 -0.000 0.000 0.134 9 R C 0.215 176.532 176.300 0.027 0.000 0.929 9 R CA -0.299 55.823 56.100 0.037 0.000 1.715 9 R CB 0.175 30.485 30.300 0.016 0.000 1.392 9 R HN 0.640 nan 8.270 nan 0.000 0.655 10 G N -0.868 107.924 108.800 -0.014 0.000 2.570 10 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.686 10 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.686 10 G C -0.131 174.867 174.900 0.163 0.000 1.257 10 G CA -0.666 44.389 45.100 -0.073 0.000 0.846 10 G HN 0.465 nan 8.290 nan 0.000 0.627 11 F N -0.230 119.780 119.950 0.100 0.000 2.374 11 F HA 0.190 4.717 4.527 0.000 0.000 0.291 11 F C 1.500 177.392 175.800 0.153 0.000 1.084 11 F CA 0.302 58.383 58.000 0.136 0.000 1.413 11 F CB 0.474 39.524 39.000 0.084 0.000 1.099 11 F HN 0.406 nan 8.300 nan 0.000 0.534 12 D N 0.242 120.796 120.400 0.256 0.000 2.295 12 D HA -0.015 4.625 4.640 -0.000 0.000 0.248 12 D C 1.214 177.534 176.300 0.034 0.000 1.154 12 D CA -0.034 54.057 54.000 0.151 0.000 0.857 12 D CB 0.484 41.350 40.800 0.109 0.000 1.117 12 D HN 0.187 nan 8.370 nan 0.000 0.468 13 H N 3.888 122.794 119.070 -0.273 0.000 2.518 13 H HA -0.062 4.494 4.556 -0.000 0.000 0.289 13 H C 0.504 175.699 175.328 -0.221 0.000 1.051 13 H CA 1.293 57.031 56.048 -0.517 0.000 1.280 13 H CB 0.378 29.757 29.762 -0.640 0.000 1.380 13 H HN 0.299 nan 8.280 nan 0.000 0.566 14 K N 0.483 120.766 120.400 -0.196 0.000 2.020 14 K HA -0.032 4.288 4.320 -0.000 0.000 0.206 14 K C 2.651 179.161 176.600 -0.151 0.000 1.038 14 K CA 1.594 57.718 56.287 -0.271 0.000 0.947 14 K CB -0.442 32.020 32.500 -0.063 0.000 0.744 14 K HN 0.416 nan 8.250 nan 0.000 0.442 15 T N 1.681 116.197 114.554 -0.062 0.000 2.653 15 T HA -0.227 4.123 4.350 -0.000 0.000 0.268 15 T C 1.751 176.417 174.700 -0.055 0.000 1.035 15 T CA 1.347 63.422 62.100 -0.041 0.000 1.154 15 T CB -0.556 68.307 68.868 -0.008 0.000 0.862 15 T HN 0.083 nan 8.240 nan 0.000 0.441 16 L N 1.737 122.922 121.223 -0.063 0.000 1.925 16 L HA -0.115 4.225 4.340 -0.000 0.000 0.215 16 L C 2.353 179.180 176.870 -0.072 0.000 1.082 16 L CA 2.812 57.619 54.840 -0.054 0.000 0.764 16 L CB -1.560 40.475 42.059 -0.040 0.000 0.887 16 L HN 0.265 nan 8.230 nan 0.000 0.432 17 D N -0.444 119.887 120.400 -0.116 0.000 2.220 17 D HA -0.190 4.450 4.640 -0.000 0.000 0.198 17 D C 1.999 178.245 176.300 -0.090 0.000 1.001 17 D CA 1.588 55.522 54.000 -0.110 0.000 0.875 17 D CB 0.120 40.815 40.800 -0.176 0.000 0.921 17 D HN 0.545 nan 8.370 nan 0.000 0.454 18 A N 0.018 122.781 122.820 -0.095 0.000 1.836 18 A HA -0.172 4.148 4.320 -0.000 0.000 0.212 18 A C 2.346 179.902 177.584 -0.047 0.000 1.243 18 A CA 2.795 54.791 52.037 -0.069 0.000 0.620 18 A CB -1.378 17.583 19.000 -0.064 0.000 0.889 18 A HN 0.349 nan 8.150 nan 0.000 0.463 19 S N 0.180 115.856 115.700 -0.040 0.000 2.440 19 S HA -0.018 4.452 4.470 -0.000 0.000 0.240 19 S C 1.888 176.472 174.600 -0.028 0.000 1.014 19 S CA 1.507 59.689 58.200 -0.030 0.000 0.980 19 S CB -0.694 62.490 63.200 -0.027 0.000 0.775 19 S HN 1.014 nan 8.310 nan 0.000 0.499 20 A N 1.239 124.041 122.820 -0.031 0.000 1.929 20 A HA 0.002 4.322 4.320 -0.000 0.000 0.216 20 A C 2.183 179.753 177.584 -0.023 0.000 1.176 20 A CA 1.229 53.251 52.037 -0.025 0.000 0.628 20 A CB -0.572 18.413 19.000 -0.025 0.000 0.816 20 A HN 0.535 nan 8.150 nan 0.000 0.444 21 Q N -0.735 119.048 119.800 -0.029 0.000 2.415 21 Q HA -0.003 4.337 4.340 -0.000 0.000 0.206 21 Q C 1.389 177.376 176.000 -0.022 0.000 0.946 21 Q CA 0.369 56.156 55.803 -0.026 0.000 0.951 21 Q CB 0.053 28.771 28.738 -0.033 0.000 1.026 21 Q HN 0.423 nan 8.270 nan 0.000 0.510 22 K N 0.737 121.124 120.400 -0.022 0.000 2.211 22 K HA 0.072 4.392 4.320 -0.000 0.000 0.201 22 K C 1.720 178.311 176.600 -0.015 0.000 1.052 22 K CA 0.436 56.712 56.287 -0.018 0.000 0.973 22 K CB -0.016 32.472 32.500 -0.019 0.000 0.766 22 K HN 0.301 nan 8.250 nan 0.000 0.466 23 I N 1.216 121.777 120.570 -0.014 0.000 2.830 23 I HA -0.114 4.056 4.170 -0.000 0.000 0.263 23 I C 0.826 176.937 176.117 -0.010 0.000 1.230 23 I CA 0.384 61.677 61.300 -0.011 0.000 1.480 23 I CB 0.177 38.170 38.000 -0.011 0.000 1.095 23 I HN -0.264 nan 8.210 nan 0.000 0.455 24 V N 1.536 121.444 119.914 -0.011 0.000 3.067 24 V HA 0.147 4.267 4.120 -0.000 0.000 0.388 24 V C 0.780 176.868 176.094 -0.009 0.000 1.330 24 V CA 0.511 62.806 62.300 -0.009 0.000 1.501 24 V CB -1.039 30.778 31.823 -0.010 0.000 1.382 24 V HN 0.412 nan 8.190 nan 0.000 0.532 25 E N 1.086 121.281 120.200 -0.009 0.000 3.706 25 E HA 0.226 4.576 4.350 -0.000 0.000 0.266 25 E C 1.901 178.497 176.600 -0.007 0.000 1.251 25 E CA 0.561 56.956 56.400 -0.008 0.000 1.870 25 E CB -0.099 29.595 29.700 -0.010 0.000 1.842 25 E HN 0.372 nan 8.360 nan 0.000 0.862 26 A N 1.377 124.192 122.820 -0.008 0.000 2.234 26 A HA 0.016 4.336 4.320 -0.000 0.000 0.216 26 A C 1.959 179.539 177.584 -0.006 0.000 1.167 26 A CA 1.819 53.852 52.037 -0.007 0.000 0.698 26 A CB -0.441 18.554 19.000 -0.007 0.000 0.779 26 A HN 0.278 nan 8.150 nan 0.000 0.475 27 A N -0.476 122.340 122.820 -0.006 0.000 1.887 27 A HA 0.112 4.432 4.320 -0.000 0.000 0.210 27 A C 2.147 179.729 177.584 -0.005 0.000 1.221 27 A CA 0.755 52.789 52.037 -0.005 0.000 0.635 27 A CB -0.303 18.694 19.000 -0.005 0.000 0.881 27 A HN 0.421 nan 8.150 nan 0.000 0.456 28 R N -0.432 120.065 120.500 -0.005 0.000 2.105 28 R HA -0.129 4.211 4.340 -0.000 0.000 0.239 28 R C 2.478 178.776 176.300 -0.004 0.000 1.135 28 R CA 1.595 57.693 56.100 -0.004 0.000 0.967 28 R CB -0.279 30.018 30.300 -0.005 0.000 0.861 28 R HN 0.566 nan 8.270 nan 0.000 0.442 29 R N 0.707 121.204 120.500 -0.005 0.000 2.081 29 R HA -0.083 4.257 4.340 -0.000 0.000 0.235 29 R C 1.027 177.325 176.300 -0.004 0.000 1.131 29 R CA 1.940 58.038 56.100 -0.004 0.000 0.960 29 R CB 0.047 30.344 30.300 -0.005 0.000 0.856 29 R HN 0.189 nan 8.270 nan 0.000 0.436 30 S N -1.059 114.639 115.700 -0.004 0.000 2.661 30 S HA 0.431 4.901 4.470 -0.000 0.000 0.245 30 S C -0.158 174.440 174.600 -0.003 0.000 1.117 30 S CA -0.324 57.873 58.200 -0.004 0.000 1.091 30 S CB 1.323 64.521 63.200 -0.004 0.000 0.887 30 S HN 0.404 nan 8.310 nan 0.000 0.491 31 G N -0.351 108.447 108.800 -0.003 0.000 2.690 31 G HA2 0.685 4.645 3.960 -0.000 0.000 0.291 31 G HA3 0.685 4.645 3.960 -0.000 0.000 0.291 31 G C 0.456 175.354 174.900 -0.003 0.000 1.403 31 G CA -0.235 44.864 45.100 -0.003 0.000 0.864 31 G HN 0.387 nan 8.290 nan 0.000 0.480 32 A N -0.034 122.785 122.820 -0.002 0.000 1.830 32 A HA 0.289 4.609 4.320 -0.000 0.000 0.214 32 A C 0.999 178.582 177.584 -0.002 0.000 1.218 32 A CA 1.349 53.384 52.037 -0.002 0.000 0.628 32 A CB -0.572 18.427 19.000 -0.002 0.000 0.860 32 A HN 0.650 nan 8.150 nan 0.000 0.454 33 Q N -2.270 117.529 119.800 -0.002 0.000 2.456 33 Q HA 0.633 4.973 4.340 -0.000 0.000 0.284 33 Q C -1.946 174.052 176.000 -0.002 0.000 1.061 33 Q CA -0.733 55.069 55.803 -0.002 0.000 0.799 33 Q CB 2.800 31.537 28.738 -0.001 0.000 1.445 33 Q HN 0.270 nan 8.270 nan 0.000 0.411 34 V N 1.082 120.995 119.914 -0.002 0.000 2.733 34 V HA 0.303 4.423 4.120 -0.000 0.000 0.306 34 V C -0.456 175.637 176.094 -0.002 0.000 1.084 34 V CA -0.939 61.360 62.300 -0.002 0.000 0.905 34 V CB 2.011 33.832 31.823 -0.003 0.000 1.010 34 V HN 0.924 nan 8.190 nan 0.000 0.424 35 S N 2.844 118.543 115.700 -0.001 0.000 2.549 35 S HA 0.430 4.900 4.470 -0.000 0.000 0.286 35 S C 0.643 175.243 174.600 -0.001 0.000 1.314 35 S CA 0.053 58.252 58.200 -0.000 0.000 1.062 35 S CB 1.021 64.222 63.200 0.001 0.000 0.865 35 S HN 1.340 nan 8.310 nan 0.000 0.498 36 G N 2.167 110.967 108.800 -0.001 0.000 2.544 36 G HA2 0.413 4.373 3.960 -0.000 0.000 0.242 36 G HA3 0.413 4.373 3.960 -0.000 0.000 0.242 36 G C -2.649 172.250 174.900 -0.001 0.000 1.247 36 G CA -1.566 43.533 45.100 -0.002 0.000 0.840 36 G HN 0.599 nan 8.290 nan 0.000 0.578 37 P HA -0.005 nan 4.420 nan 0.000 0.247 37 P C 0.113 177.415 177.300 0.003 0.000 1.141 37 P CA 0.590 63.689 63.100 -0.002 0.000 0.858 37 P CB -0.135 31.560 31.700 -0.009 0.000 0.804 38 I N 3.059 123.634 120.570 0.007 0.000 2.321 38 I HA 0.533 4.703 4.170 -0.000 0.000 0.291 38 I C -2.458 173.671 176.117 0.020 0.000 0.998 38 I CA -2.924 58.384 61.300 0.013 0.000 1.227 38 I CB 2.138 40.145 38.000 0.011 0.000 1.368 38 I HN 0.102 nan 8.210 nan 0.000 0.466 39 P HA 0.334 nan 4.420 nan 0.000 0.266 39 P C -0.465 176.863 177.300 0.047 0.000 1.567 39 P CA -0.498 62.629 63.100 0.046 0.000 1.077 39 P CB 1.034 32.768 31.700 0.056 0.000 1.396 40 L N 3.706 124.954 121.223 0.042 0.000 2.467 40 L HA 0.442 4.782 4.340 -0.000 0.000 0.270 40 L C -1.785 175.107 176.870 0.037 0.000 1.205 40 L CA -2.039 52.821 54.840 0.033 0.000 0.828 40 L CB -1.144 40.930 42.059 0.025 0.000 1.101 40 L HN 0.180 nan 8.230 nan 0.000 0.479 41 P HA -0.042 nan 4.420 nan 0.000 0.268 41 P C -0.508 176.792 177.300 0.000 0.000 1.189 41 P CA 0.056 63.163 63.100 0.013 0.000 0.771 41 P CB 0.206 31.907 31.700 0.002 0.000 0.822 42 T N 2.790 117.326 114.554 -0.030 0.000 2.867 42 T HA 0.340 4.690 4.350 -0.000 0.000 0.282 42 T C 0.374 175.021 174.700 -0.088 0.000 1.000 42 T CA -0.776 61.270 62.100 -0.089 0.000 1.042 42 T CB 0.692 69.425 68.868 -0.224 0.000 0.973 42 T HN 0.246 nan 8.240 nan 0.000 0.465 43 R N 2.087 122.537 120.500 -0.083 0.000 2.204 43 R HA 0.387 4.727 4.340 -0.000 0.000 0.341 43 R C -0.630 175.608 176.300 -0.105 0.000 1.035 43 R CA -0.501 55.556 56.100 -0.071 0.000 0.887 43 R CB 0.912 31.189 30.300 -0.039 0.000 1.114 43 R HN 0.385 nan 8.270 nan 0.000 0.473 44 V N 4.217 124.059 119.914 -0.119 0.000 2.530 44 V HA 0.197 4.317 4.120 -0.000 0.000 0.282 44 V C 0.622 176.612 176.094 -0.173 0.000 1.048 44 V CA -0.167 62.045 62.300 -0.146 0.000 0.997 44 V CB 0.857 32.598 31.823 -0.137 0.000 0.987 44 V HN 0.567 nan 8.190 nan 0.000 0.477 45 R N 6.352 126.722 120.500 -0.217 0.000 2.724 45 R HA 0.365 4.705 4.340 -0.000 0.000 0.284 45 R C -0.046 175.881 176.300 -0.622 0.000 1.481 45 R CA -0.421 55.470 56.100 -0.348 0.000 1.652 45 R CB 0.411 30.564 30.300 -0.244 0.000 1.175 45 R HN 0.732 nan 8.270 nan 0.000 0.613 46 R N 0.869 121.055 120.500 -0.522 0.000 2.637 46 R HA 0.326 4.666 4.340 -0.000 0.000 0.269 46 R C -0.562 175.276 176.300 -0.770 0.000 1.089 46 R CA 0.295 56.110 56.100 -0.475 0.000 1.177 46 R CB 0.578 30.701 30.300 -0.294 0.000 1.091 46 R HN 0.086 nan 8.270 nan 0.000 0.540 47 F N -0.781 119.206 119.950 0.062 0.000 2.585 47 F HA 0.269 4.796 4.527 -0.000 0.000 0.319 47 F C 0.078 175.921 175.800 0.072 0.000 1.165 47 F CA -0.805 57.251 58.000 0.094 0.000 0.949 47 F CB 2.146 41.252 39.000 0.177 0.000 1.218 47 F HN 0.311 nan 8.300 nan 0.000 0.453 48 T N 2.665 117.347 114.554 0.213 0.000 2.902 48 T HA 0.772 5.122 4.350 -0.000 0.000 0.280 48 T C -0.913 173.832 174.700 0.076 0.000 0.992 48 T CA -0.502 61.702 62.100 0.173 0.000 1.015 48 T CB 1.980 70.961 68.868 0.187 0.000 1.044 48 T HN 0.578 nan 8.240 nan 0.000 0.520 49 V N 1.357 121.255 119.914 -0.027 0.000 3.298 49 V HA 0.362 4.482 4.120 -0.000 0.000 0.276 49 V C -1.933 174.120 176.094 -0.069 0.000 1.699 49 V CA -1.074 61.207 62.300 -0.031 0.000 1.039 49 V CB 1.729 33.547 31.823 -0.009 0.000 1.243 49 V HN 0.705 nan 8.190 nan 0.000 0.472 50 I N 3.650 124.201 120.570 -0.033 0.000 2.428 50 I HA 0.516 4.686 4.170 -0.000 0.000 0.289 50 I C 1.634 177.746 176.117 -0.008 0.000 1.019 50 I CA -0.039 61.246 61.300 -0.024 0.000 1.351 50 I CB 0.941 38.940 38.000 -0.002 0.000 1.412 50 I HN 0.750 nan 8.210 nan 0.000 0.513 51 R N 3.608 124.104 120.500 -0.007 0.000 2.070 51 R HA -0.040 4.300 4.340 -0.000 0.000 0.232 51 R C 1.171 177.503 176.300 0.053 0.000 1.138 51 R CA 1.206 57.312 56.100 0.010 0.000 0.936 51 R CB -0.412 29.887 30.300 -0.002 0.000 0.839 51 R HN 0.804 nan 8.270 nan 0.000 0.429 52 G N 1.003 109.858 108.800 0.093 0.000 2.651 52 G HA2 0.130 4.090 3.960 -0.000 0.000 0.260 52 G HA3 0.130 4.090 3.960 -0.000 0.000 0.260 52 G C -1.557 173.415 174.900 0.121 0.000 1.216 52 G CA -0.865 44.318 45.100 0.138 0.000 0.913 52 G HN 0.123 nan 8.290 nan 0.000 0.535 53 P HA 0.097 nan 4.420 nan 0.000 0.228 53 P C 0.973 178.391 177.300 0.196 0.000 1.166 53 P CA 0.300 63.480 63.100 0.133 0.000 0.812 53 P CB 0.398 32.167 31.700 0.115 0.000 0.857 54 F N 2.566 122.516 119.950 -0.001 0.000 2.238 54 F HA 0.267 4.794 4.527 -0.000 0.000 0.262 54 F C 0.696 176.441 175.800 -0.091 0.000 1.196 54 F CA 0.643 58.614 58.000 -0.049 0.000 1.056 54 F CB -0.113 38.844 39.000 -0.071 0.000 1.032 54 F HN -0.249 nan 8.300 nan 0.000 0.545 55 K N 0.044 120.301 120.400 -0.237 0.000 2.587 55 K HA 0.251 4.571 4.320 -0.000 0.000 0.256 55 K C -1.839 174.448 176.600 -0.522 0.000 0.974 55 K CA -0.574 55.487 56.287 -0.377 0.000 0.855 55 K CB 1.294 33.464 32.500 -0.550 0.000 1.292 55 K HN 0.470 nan 8.250 nan 0.000 0.444 56 H N 2.357 121.409 119.070 -0.029 0.000 3.510 56 H HA 0.083 4.639 4.556 -0.000 0.000 0.209 56 H C 0.531 175.839 175.328 -0.033 0.000 1.326 56 H CA -0.562 55.477 56.048 -0.014 0.000 1.236 56 H CB 0.709 30.477 29.762 0.009 0.000 2.594 56 H HN 0.646 nan 8.280 nan 0.000 0.527 57 K N 0.806 121.213 120.400 0.011 0.000 2.450 57 K HA -0.231 4.089 4.320 -0.000 0.000 0.211 57 K C 0.536 177.133 176.600 -0.005 0.000 0.957 57 K CA 1.891 58.170 56.287 -0.013 0.000 0.914 57 K CB -0.003 32.479 32.500 -0.030 0.000 1.105 57 K HN 0.521 nan 8.250 nan 0.000 0.505 58 D N -0.830 119.576 120.400 0.009 0.000 2.315 58 D HA -0.034 4.606 4.640 -0.000 0.000 0.275 58 D C 0.009 176.297 176.300 -0.020 0.000 1.218 58 D CA 0.092 54.084 54.000 -0.013 0.000 1.040 58 D CB -0.070 40.724 40.800 -0.010 0.000 1.123 58 D HN 0.131 nan 8.370 nan 0.000 0.541 59 S N -0.205 115.471 115.700 -0.040 0.000 3.375 59 S HA -0.233 4.237 4.470 -0.000 0.000 0.235 59 S C 0.534 175.098 174.600 -0.060 0.000 0.683 59 S CA 0.741 58.907 58.200 -0.056 0.000 1.383 59 S CB -0.781 62.388 63.200 -0.052 0.000 1.014 59 S HN 0.407 nan 8.310 nan 0.000 0.393 60 R N 1.209 121.652 120.500 -0.094 0.000 2.948 60 R HA 0.765 5.105 4.340 -0.000 0.000 0.216 60 R C -0.144 176.060 176.300 -0.160 0.000 1.557 60 R CA -1.029 55.007 56.100 -0.108 0.000 0.970 60 R CB 0.558 30.788 30.300 -0.117 0.000 2.255 60 R HN 0.410 nan 8.270 nan 0.000 0.527 61 E N 0.316 120.390 120.200 -0.210 0.000 2.347 61 E HA 0.195 4.545 4.350 -0.000 0.000 0.285 61 E C -1.824 174.558 176.600 -0.363 0.000 0.925 61 E CA -0.749 55.498 56.400 -0.254 0.000 0.779 61 E CB 1.567 31.154 29.700 -0.188 0.000 1.233 61 E HN 0.852 nan 8.360 nan 0.000 0.414 62 H N 2.297 121.124 119.070 -0.405 0.000 2.821 62 H HA 0.774 5.330 4.556 0.000 0.000 0.373 62 H C -1.032 174.060 175.328 -0.394 0.000 1.165 62 H CA -1.126 54.617 56.048 -0.508 0.000 1.154 62 H CB 1.654 31.295 29.762 -0.202 0.000 1.765 62 H HN 0.353 nan 8.280 nan 0.000 0.549 63 F N -0.521 119.519 119.950 0.150 0.000 2.608 63 F HA 0.370 4.897 4.527 -0.000 0.000 0.309 63 F C -0.394 175.447 175.800 0.068 0.000 1.103 63 F CA -1.366 56.671 58.000 0.063 0.000 0.954 63 F CB 1.835 40.882 39.000 0.079 0.000 1.267 63 F HN 0.675 nan 8.300 nan 0.000 0.444 64 E N 2.086 122.410 120.200 0.207 0.000 2.385 64 E HA 0.562 4.912 4.350 -0.000 0.000 0.254 64 E C -1.185 175.443 176.600 0.047 0.000 1.228 64 E CA -0.996 55.428 56.400 0.040 0.000 0.956 64 E CB 2.305 31.971 29.700 -0.057 0.000 1.116 64 E HN 0.840 nan 8.360 nan 0.000 0.507 65 L N 0.271 121.459 121.223 -0.058 0.000 2.392 65 L HA 0.299 4.639 4.340 -0.000 0.000 0.262 65 L C -0.933 175.816 176.870 -0.201 0.000 1.498 65 L CA -0.361 54.392 54.840 -0.144 0.000 0.820 65 L CB 0.584 42.603 42.059 -0.066 0.000 0.990 65 L HN 0.445 nan 8.230 nan 0.000 0.520 66 R N 0.912 121.320 120.500 -0.152 0.000 2.538 66 R HA 0.110 4.450 4.340 -0.000 0.000 0.282 66 R C 0.154 176.406 176.300 -0.080 0.000 1.009 66 R CA 0.488 56.488 56.100 -0.166 0.000 1.063 66 R CB 0.632 30.814 30.300 -0.196 0.000 0.945 66 R HN 0.393 nan 8.270 nan 0.000 0.414 67 T N 3.961 118.485 114.554 -0.050 0.000 3.154 67 T HA 0.178 4.528 4.350 -0.000 0.000 0.381 67 T C -0.517 174.227 174.700 0.073 0.000 1.368 67 T CA -0.768 61.448 62.100 0.193 0.000 1.155 67 T CB -0.151 68.856 68.868 0.232 0.000 1.120 67 T HN 0.516 nan 8.240 nan 0.000 0.570 68 H N 3.096 122.263 119.070 0.162 0.000 2.836 68 H HA 0.400 4.956 4.556 -0.000 0.000 0.368 68 H C 0.574 175.947 175.328 0.075 0.000 1.164 68 H CA 0.525 56.637 56.048 0.107 0.000 1.425 68 H CB 0.479 30.311 29.762 0.117 0.000 1.414 68 H HN 0.458 nan 8.280 nan 0.000 0.614 69 N N 1.342 120.154 118.700 0.187 0.000 2.235 69 N HA 0.456 5.196 4.740 -0.000 0.000 0.293 69 N C -1.046 174.520 175.510 0.094 0.000 1.083 69 N CA -0.760 52.353 53.050 0.106 0.000 0.801 69 N CB 2.694 41.219 38.487 0.064 0.000 1.559 69 N HN 0.472 nan 8.380 nan 0.000 0.472 70 R N 1.134 121.670 120.500 0.060 0.000 2.603 70 R HA 0.328 4.668 4.340 -0.000 0.000 0.280 70 R C -1.805 174.509 176.300 0.023 0.000 1.185 70 R CA -0.559 55.565 56.100 0.040 0.000 1.039 70 R CB 1.051 31.370 30.300 0.032 0.000 1.247 70 R HN 0.460 nan 8.270 nan 0.000 0.413 71 L N 3.950 125.184 121.223 0.018 0.000 2.334 71 L HA 0.803 5.143 4.340 -0.000 0.000 0.270 71 L C -1.305 175.569 176.870 0.006 0.000 1.018 71 L CA -0.581 54.265 54.840 0.011 0.000 0.811 71 L CB 2.229 44.294 42.059 0.011 0.000 1.271 71 L HN 0.404 nan 8.230 nan 0.000 0.443 72 V N 2.828 122.744 119.914 0.003 0.000 2.817 72 V HA 0.487 4.607 4.120 -0.000 0.000 0.303 72 V C -1.484 174.610 176.094 -0.000 0.000 1.151 72 V CA -0.848 61.453 62.300 0.001 0.000 0.929 72 V CB 2.111 33.933 31.823 -0.002 0.000 1.030 72 V HN 0.750 nan 8.190 nan 0.000 0.427 73 D N 3.558 123.958 120.400 -0.000 0.000 2.433 73 D HA 0.705 5.345 4.640 -0.000 0.000 0.236 73 D C -0.677 175.622 176.300 -0.001 0.000 1.026 73 D CA -0.178 53.822 54.000 -0.000 0.000 0.884 73 D CB 2.778 43.578 40.800 0.001 0.000 1.384 73 D HN 0.635 nan 8.370 nan 0.000 0.477 74 I N -1.403 119.166 120.570 -0.002 0.000 2.545 74 I HA 0.491 4.661 4.170 -0.000 0.000 0.292 74 I C 0.012 176.129 176.117 -0.002 0.000 1.040 74 I CA -1.057 60.242 61.300 -0.002 0.000 1.068 74 I CB 1.958 39.957 38.000 -0.003 0.000 1.251 74 I HN 0.244 nan 8.210 nan 0.000 0.424 75 I N 2.101 122.670 120.570 -0.001 0.000 2.373 75 I HA 0.546 4.716 4.170 -0.000 0.000 0.287 75 I C -0.563 175.553 176.117 -0.001 0.000 1.124 75 I CA -0.056 61.244 61.300 -0.001 0.000 1.273 75 I CB -0.339 37.661 38.000 -0.001 0.000 1.578 75 I HN 0.793 nan 8.210 nan 0.000 0.572 76 N N 4.303 123.002 118.700 -0.002 0.000 3.570 76 N HA 0.224 4.964 4.740 -0.000 0.000 0.193 76 N C -2.818 172.690 175.510 -0.002 0.000 1.465 76 N CA -0.572 52.477 53.050 -0.002 0.000 0.791 76 N CB 1.176 39.662 38.487 -0.002 0.000 1.677 76 N HN 0.010 nan 8.380 nan 0.000 0.678 77 P HA 0.046 nan 4.420 nan 0.000 0.271 77 P C -0.640 176.659 177.300 -0.002 0.000 1.535 77 P CA 0.021 63.119 63.100 -0.002 0.000 0.820 77 P CB -0.610 31.089 31.700 -0.002 0.000 1.606 78 N N 0.655 119.354 118.700 -0.002 0.000 2.497 78 N HA 0.019 4.759 4.740 -0.000 0.000 0.271 78 N C 1.118 176.627 175.510 -0.002 0.000 1.142 78 N CA -0.124 52.925 53.050 -0.002 0.000 0.965 78 N CB 0.934 39.420 38.487 -0.002 0.000 1.077 78 N HN -0.164 nan 8.380 nan 0.000 0.462 79 R N 2.225 122.724 120.500 -0.002 0.000 2.174 79 R HA -0.168 4.172 4.340 -0.000 0.000 0.253 79 R C 1.478 177.777 176.300 -0.003 0.000 1.165 79 R CA 1.134 57.232 56.100 -0.003 0.000 0.984 79 R CB -0.459 29.840 30.300 -0.002 0.000 0.873 79 R HN 0.674 nan 8.270 nan 0.000 0.456 80 K N 0.058 120.456 120.400 -0.003 0.000 1.971 80 K HA -0.148 4.172 4.320 -0.000 0.000 0.221 80 K C 2.212 178.810 176.600 -0.003 0.000 1.050 80 K CA 2.314 58.599 56.287 -0.003 0.000 0.967 80 K CB -0.862 31.636 32.500 -0.003 0.000 0.733 80 K HN 0.431 nan 8.250 nan 0.000 0.445 81 T N 1.229 115.781 114.554 -0.004 0.000 2.665 81 T HA -0.168 4.182 4.350 -0.000 0.000 0.268 81 T C 2.063 176.760 174.700 -0.004 0.000 1.035 81 T CA 1.556 63.653 62.100 -0.004 0.000 1.151 81 T CB -0.490 68.376 68.868 -0.004 0.000 0.862 81 T HN 0.064 nan 8.240 nan 0.000 0.438 82 I N 1.966 122.534 120.570 -0.004 0.000 2.236 82 I HA -0.202 3.968 4.170 -0.000 0.000 0.249 82 I C 2.557 178.671 176.117 -0.004 0.000 1.102 82 I CA 1.646 62.944 61.300 -0.004 0.000 1.365 82 I CB -1.301 36.697 38.000 -0.003 0.000 1.051 82 I HN 0.506 nan 8.210 nan 0.000 0.420 83 E N 0.419 120.617 120.200 -0.004 0.000 1.999 83 E HA -0.244 4.106 4.350 -0.000 0.000 0.194 83 E C 2.116 178.714 176.600 -0.005 0.000 0.995 83 E CA 1.119 57.517 56.400 -0.004 0.000 0.825 83 E CB -0.088 29.610 29.700 -0.004 0.000 0.777 83 E HN 0.382 nan 8.360 nan 0.000 0.459 84 Q N 0.503 120.300 119.800 -0.005 0.000 2.182 84 Q HA -0.225 4.115 4.340 -0.000 0.000 0.213 84 Q C 2.132 178.128 176.000 -0.006 0.000 1.000 84 Q CA 1.652 57.452 55.803 -0.006 0.000 0.889 84 Q CB -0.309 28.426 28.738 -0.006 0.000 0.932 84 Q HN 0.324 nan 8.270 nan 0.000 0.415 85 L N -1.514 119.706 121.223 -0.006 0.000 2.071 85 L HA -0.000 4.340 4.340 -0.000 0.000 0.201 85 L C 2.026 178.892 176.870 -0.007 0.000 1.076 85 L CA 0.646 55.482 54.840 -0.007 0.000 0.755 85 L CB -0.400 41.655 42.059 -0.007 0.000 0.915 85 L HN 0.286 nan 8.230 nan 0.000 0.445 86 M N 0.492 120.089 119.600 -0.006 0.000 2.773 86 M HA -0.149 4.331 4.480 -0.000 0.000 0.247 86 M C 1.235 177.531 176.300 -0.006 0.000 1.047 86 M CA 1.773 57.069 55.300 -0.006 0.000 1.065 86 M CB -0.819 31.778 32.600 -0.005 0.000 1.414 86 M HN 0.586 nan 8.290 nan 0.000 0.548 87 T N -5.437 109.113 114.554 -0.007 0.000 3.764 87 T HA 0.137 4.487 4.350 -0.000 0.000 0.300 87 T C 0.022 174.718 174.700 -0.007 0.000 0.943 87 T CA -0.372 61.724 62.100 -0.007 0.000 1.151 87 T CB -0.453 68.412 68.868 -0.006 0.000 1.116 87 T HN 0.112 nan 8.240 nan 0.000 0.483 88 L N 3.970 125.188 121.223 -0.007 0.000 2.404 88 L HA 0.507 4.847 4.340 -0.000 0.000 0.277 88 L C -1.210 175.654 176.870 -0.009 0.000 1.184 88 L CA -0.241 54.595 54.840 -0.008 0.000 1.013 88 L CB -0.864 41.191 42.059 -0.007 0.000 1.318 88 L HN 0.276 nan 8.230 nan 0.000 0.435 89 D N 3.613 124.007 120.400 -0.010 0.000 2.666 89 D HA 0.561 5.201 4.640 -0.000 0.000 0.252 89 D C -0.404 175.889 176.300 -0.012 0.000 1.143 89 D CA -0.261 53.732 54.000 -0.012 0.000 1.096 89 D CB 1.508 42.301 40.800 -0.013 0.000 1.260 89 D HN 0.258 nan 8.370 nan 0.000 0.633 90 L N 0.152 121.366 121.223 -0.014 0.000 3.035 90 L HA 0.169 4.509 4.340 -0.000 0.000 0.338 90 L C -2.430 174.430 176.870 -0.018 0.000 1.292 90 L CA -0.692 54.139 54.840 -0.015 0.000 0.764 90 L CB 0.651 42.702 42.059 -0.014 0.000 1.187 90 L HN 0.093 nan 8.230 nan 0.000 0.574 91 P HA 0.081 nan 4.420 nan 0.000 0.252 91 P C 1.124 178.410 177.300 -0.024 0.000 1.727 91 P CA 0.108 63.194 63.100 -0.024 0.000 1.134 91 P CB 1.023 32.708 31.700 -0.026 0.000 1.876 92 T N 1.668 116.209 114.554 -0.021 0.000 2.822 92 T HA -0.096 4.254 4.350 -0.000 0.000 0.270 92 T C 1.220 175.907 174.700 -0.022 0.000 1.064 92 T CA 2.152 64.242 62.100 -0.017 0.000 1.131 92 T CB -0.361 68.500 68.868 -0.012 0.000 0.858 92 T HN 0.539 nan 8.240 nan 0.000 0.483 93 G N -0.156 108.624 108.800 -0.033 0.000 4.791 93 G HA2 0.326 4.286 3.960 -0.000 0.000 0.219 93 G HA3 0.326 4.286 3.960 -0.000 0.000 0.219 93 G C -0.409 174.442 174.900 -0.082 0.000 0.699 93 G CA -0.111 44.957 45.100 -0.053 0.000 1.017 93 G HN 0.451 nan 8.290 nan 0.000 0.670 94 V N 0.609 120.486 119.914 -0.062 0.000 2.743 94 V HA 0.611 4.731 4.120 -0.000 0.000 0.301 94 V C 0.465 176.518 176.094 -0.068 0.000 1.057 94 V CA -0.731 61.531 62.300 -0.063 0.000 1.006 94 V CB 1.864 33.663 31.823 -0.039 0.000 1.024 94 V HN 0.304 nan 8.190 nan 0.000 0.473 95 E N 3.340 123.498 120.200 -0.070 0.000 2.319 95 E HA 0.522 4.872 4.350 -0.000 0.000 0.268 95 E C -0.762 175.817 176.600 -0.035 0.000 1.050 95 E CA -0.429 55.935 56.400 -0.060 0.000 0.878 95 E CB 1.015 30.677 29.700 -0.063 0.000 1.066 95 E HN 0.571 nan 8.360 nan 0.000 0.406 96 I N -0.101 120.452 120.570 -0.029 0.000 2.686 96 I HA 0.617 4.787 4.170 -0.000 0.000 0.295 96 I C -1.074 175.034 176.117 -0.015 0.000 1.114 96 I CA -0.778 60.510 61.300 -0.019 0.000 1.038 96 I CB 1.904 39.893 38.000 -0.019 0.000 1.238 96 I HN 0.407 nan 8.210 nan 0.000 0.420 97 E N 5.296 125.490 120.200 -0.010 0.000 2.263 97 E HA 0.477 4.827 4.350 -0.000 0.000 0.268 97 E C -1.215 175.382 176.600 -0.005 0.000 0.884 97 E CA -0.422 55.974 56.400 -0.007 0.000 0.766 97 E CB 2.845 32.543 29.700 -0.004 0.000 1.196 97 E HN 0.645 nan 8.360 nan 0.000 0.416 98 I N 3.145 123.712 120.570 -0.005 0.000 2.523 98 I HA 0.170 4.340 4.170 -0.000 0.000 0.281 98 I C 0.589 176.704 176.117 -0.003 0.000 1.126 98 I CA -0.368 60.929 61.300 -0.004 0.000 1.187 98 I CB 0.107 38.104 38.000 -0.005 0.000 1.478 98 I HN -0.042 nan 8.210 nan 0.000 0.522 99 K N 2.410 122.809 120.400 -0.002 0.000 2.520 99 K HA 0.804 5.124 4.320 -0.000 0.000 0.256 99 K C 0.004 176.604 176.600 -0.001 0.000 1.033 99 K CA -0.390 55.896 56.287 -0.001 0.000 1.007 99 K CB 1.423 33.923 32.500 -0.000 0.000 1.330 99 K HN 0.434 nan 8.250 nan 0.000 0.507 100 T N -2.868 111.686 114.554 -0.000 0.000 3.767 100 T HA 0.620 4.970 4.350 -0.000 0.000 0.360 100 T C -0.435 174.265 174.700 0.000 0.000 1.181 100 T CA -0.835 61.265 62.100 -0.000 0.000 1.110 100 T CB 0.213 69.080 68.868 -0.001 0.000 1.201 100 T HN 0.622 nan 8.240 nan 0.000 0.474 101 V N 0.000 119.914 119.914 0.000 0.000 2.409 101 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 101 V CA 0.000 nan 62.300 nan 0.000 1.235 101 V CB 0.000 nan 31.823 nan 0.000 1.184 101 V HN 0.000 nan 8.190 nan 0.000 0.556