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 2uu9_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 0.000 176.601 176.600 0.001 0.000 0.988 3 K CA 0.000 56.288 56.287 0.001 0.000 0.838 3 K CB 0.000 32.501 32.500 0.002 0.000 1.064 4 I N -1.919 118.651 120.570 0.001 0.000 2.512 4 I HA 0.524 4.694 4.170 -0.000 0.000 0.287 4 I C -0.547 175.571 176.117 0.002 0.000 1.069 4 I CA -0.909 60.392 61.300 0.001 0.000 1.056 4 I CB 2.331 40.331 38.000 0.000 0.000 1.229 4 I HN 0.593 nan 8.210 nan 0.000 0.429 5 R N 6.812 127.313 120.500 0.002 0.000 2.198 5 R HA 0.623 4.963 4.340 -0.000 0.000 0.339 5 R C -1.365 174.936 176.300 0.002 0.000 1.020 5 R CA -0.560 55.542 56.100 0.002 0.000 0.864 5 R CB 0.828 31.130 30.300 0.003 0.000 1.105 5 R HN 0.805 nan 8.270 nan 0.000 0.463 6 I N 0.857 121.428 120.570 0.002 0.000 2.465 6 I HA 0.511 4.681 4.170 -0.000 0.000 0.291 6 I C -0.656 175.463 176.117 0.004 0.000 1.014 6 I CA -0.776 60.525 61.300 0.002 0.000 1.093 6 I CB 1.843 39.843 38.000 0.000 0.000 1.267 6 I HN 0.294 nan 8.210 nan 0.000 0.431 7 K N 5.136 125.538 120.400 0.003 0.000 2.156 7 K HA 0.792 5.112 4.320 -0.000 0.000 0.250 7 K C -1.417 175.185 176.600 0.004 0.000 0.955 7 K CA -0.774 55.517 56.287 0.006 0.000 0.855 7 K CB 1.747 34.251 32.500 0.006 0.000 1.101 7 K HN 0.654 nan 8.250 nan 0.000 0.434 8 L N 4.283 125.512 121.223 0.010 0.000 2.404 8 L HA 0.522 4.862 4.340 -0.000 0.000 0.272 8 L C -0.542 176.340 176.870 0.019 0.000 0.980 8 L CA -0.763 54.083 54.840 0.009 0.000 0.836 8 L CB 1.642 43.709 42.059 0.013 0.000 1.238 8 L HN 0.669 nan 8.230 nan 0.000 0.408 9 R N 2.236 122.738 120.500 0.003 0.000 2.837 9 R HA 0.995 5.335 4.340 -0.000 0.000 0.271 9 R C -0.592 175.685 176.300 -0.039 0.000 0.993 9 R CA -0.610 55.496 56.100 0.011 0.000 0.931 9 R CB 2.647 32.950 30.300 0.004 0.000 1.206 9 R HN 0.601 nan 8.270 nan 0.000 0.474 10 G N 0.205 108.990 108.800 -0.025 0.000 2.335 10 G HA2 0.201 4.161 3.960 -0.000 0.000 0.291 10 G HA3 0.201 4.161 3.960 -0.000 0.000 0.291 10 G C -0.873 174.070 174.900 0.072 0.000 1.261 10 G CA -0.765 44.230 45.100 -0.175 0.000 0.871 10 G HN 0.487 nan 8.290 nan 0.000 0.491 11 F N -0.409 119.616 119.950 0.125 0.000 2.712 11 F HA 0.321 4.848 4.527 -0.000 0.000 0.297 11 F C 0.723 176.661 175.800 0.229 0.000 1.114 11 F CA -0.286 57.818 58.000 0.173 0.000 1.305 11 F CB 1.157 40.211 39.000 0.091 0.000 1.086 11 F HN 0.149 nan 8.300 nan 0.000 0.599 12 D N 0.923 121.480 120.400 0.261 0.000 2.317 12 D HA 0.006 4.646 4.640 -0.000 0.000 0.234 12 D C 1.018 177.259 176.300 -0.098 0.000 1.112 12 D CA 0.035 54.075 54.000 0.067 0.000 0.840 12 D CB 0.722 41.522 40.800 0.001 0.000 1.078 12 D HN 0.380 nan 8.370 nan 0.000 0.486 13 H N 3.878 122.711 119.070 -0.396 0.000 2.363 13 H HA -0.024 4.532 4.556 -0.000 0.000 0.301 13 H C 1.136 176.329 175.328 -0.225 0.000 1.074 13 H CA 0.730 56.433 56.048 -0.574 0.000 1.354 13 H CB 0.352 29.627 29.762 -0.812 0.000 1.397 13 H HN 0.303 nan 8.280 nan 0.000 0.516 14 K N 0.271 120.160 120.400 -0.850 0.000 2.209 14 K HA -0.071 4.249 4.320 -0.000 0.000 0.204 14 K C 2.018 178.501 176.600 -0.195 0.000 1.048 14 K CA 1.438 57.422 56.287 -0.505 0.000 0.940 14 K CB 0.199 32.395 32.500 -0.508 0.000 0.729 14 K HN 0.320 nan 8.250 nan 0.000 0.451 15 T N 1.577 116.034 114.554 -0.162 0.000 2.770 15 T HA -0.032 4.318 4.350 -0.000 0.000 0.258 15 T C 1.788 176.461 174.700 -0.045 0.000 1.039 15 T CA 0.681 62.732 62.100 -0.082 0.000 1.143 15 T CB -0.077 68.752 68.868 -0.064 0.000 0.866 15 T HN 0.117 nan 8.240 nan 0.000 0.428 16 L N 1.337 122.543 121.223 -0.029 0.000 2.043 16 L HA -0.181 4.159 4.340 -0.000 0.000 0.212 16 L C 2.321 179.196 176.870 0.008 0.000 1.075 16 L CA 1.426 56.268 54.840 0.003 0.000 0.752 16 L CB -0.699 41.384 42.059 0.040 0.000 0.891 16 L HN 0.277 nan 8.230 nan 0.000 0.432 17 D N -0.269 120.139 120.400 0.013 0.000 2.309 17 D HA -0.117 4.523 4.640 -0.000 0.000 0.212 17 D C 1.950 178.254 176.300 0.005 0.000 0.968 17 D CA 1.269 55.283 54.000 0.024 0.000 0.882 17 D CB 0.216 41.049 40.800 0.054 0.000 0.918 17 D HN 0.395 nan 8.370 nan 0.000 0.503 18 A N 0.372 123.185 122.820 -0.012 0.000 1.887 18 A HA 0.012 4.332 4.320 -0.000 0.000 0.210 18 A C 2.173 179.750 177.584 -0.011 0.000 1.221 18 A CA 0.449 52.477 52.037 -0.016 0.000 0.635 18 A CB -0.165 18.817 19.000 -0.030 0.000 0.881 18 A HN 0.076 nan 8.150 nan 0.000 0.456 19 S N 0.220 115.912 115.700 -0.013 0.000 2.660 19 S HA 0.273 4.743 4.470 -0.000 0.000 0.228 19 S C 1.473 176.071 174.600 -0.004 0.000 0.966 19 S CA 0.656 58.850 58.200 -0.011 0.000 0.940 19 S CB -0.099 63.092 63.200 -0.015 0.000 0.773 19 S HN 0.715 nan 8.310 nan 0.000 0.535 20 A N 0.867 123.687 122.820 -0.000 0.000 1.970 20 A HA 0.212 4.532 4.320 -0.000 0.000 0.204 20 A C 1.836 179.422 177.584 0.003 0.000 1.325 20 A CA 0.129 52.168 52.037 0.005 0.000 0.767 20 A CB -0.445 18.562 19.000 0.012 0.000 0.949 20 A HN 0.345 nan 8.150 nan 0.000 0.481 21 Q N 0.376 120.178 119.800 0.003 0.000 2.500 21 Q HA -0.043 4.296 4.340 -0.000 0.000 0.213 21 Q C 1.703 177.703 176.000 -0.001 0.000 0.974 21 Q CA 1.552 57.356 55.803 0.002 0.000 0.918 21 Q CB -0.273 28.466 28.738 0.001 0.000 0.980 21 Q HN 0.677 nan 8.270 nan 0.000 0.505 22 K N -0.644 119.754 120.400 -0.003 0.000 2.128 22 K HA 0.050 4.370 4.320 -0.000 0.000 0.202 22 K C 1.530 178.128 176.600 -0.003 0.000 1.050 22 K CA 0.712 56.997 56.287 -0.004 0.000 0.966 22 K CB 0.080 32.576 32.500 -0.007 0.000 0.759 22 K HN 0.263 nan 8.250 nan 0.000 0.454 23 I N 1.139 121.708 120.570 -0.002 0.000 2.761 23 I HA -0.153 4.017 4.170 -0.000 0.000 0.261 23 I C 1.870 177.987 176.117 0.000 0.000 1.198 23 I CA 0.334 61.633 61.300 -0.001 0.000 1.482 23 I CB 0.226 38.226 38.000 -0.001 0.000 1.100 23 I HN -0.063 nan 8.210 nan 0.000 0.445 24 V N 0.675 120.589 119.914 0.001 0.000 2.548 24 V HA -0.160 3.960 4.120 -0.000 0.000 0.249 24 V C 2.387 178.482 176.094 0.001 0.000 1.055 24 V CA 1.480 63.781 62.300 0.002 0.000 1.065 24 V CB -0.514 31.311 31.823 0.003 0.000 0.681 24 V HN 0.383 nan 8.190 nan 0.000 0.462 25 E N 0.990 121.190 120.200 0.000 0.000 2.014 25 E HA 0.005 4.355 4.350 -0.000 0.000 0.190 25 E C 2.275 178.875 176.600 -0.001 0.000 0.980 25 E CA 1.307 57.707 56.400 -0.000 0.000 0.807 25 E CB -0.755 28.944 29.700 -0.001 0.000 0.770 25 E HN 0.475 nan 8.360 nan 0.000 0.451 26 A N 0.790 123.609 122.820 -0.001 0.000 2.292 26 A HA 0.019 4.339 4.320 -0.000 0.000 0.209 26 A C 1.835 179.419 177.584 -0.001 0.000 1.209 26 A CA 1.639 53.675 52.037 -0.002 0.000 0.746 26 A CB -0.390 18.608 19.000 -0.002 0.000 0.764 26 A HN 0.239 nan 8.150 nan 0.000 0.492 27 A N -1.271 121.548 122.820 -0.001 0.000 2.066 27 A HA 0.268 4.588 4.320 -0.000 0.000 0.198 27 A C 1.950 179.534 177.584 0.000 0.000 1.405 27 A CA 0.448 52.485 52.037 -0.000 0.000 0.973 27 A CB -0.005 18.995 19.000 0.000 0.000 1.026 27 A HN 0.378 nan 8.150 nan 0.000 0.474 28 R N 0.797 121.297 120.500 0.000 0.000 2.083 28 R HA -0.125 4.215 4.340 -0.000 0.000 0.237 28 R C 1.709 178.009 176.300 0.000 0.000 1.137 28 R CA 1.786 57.886 56.100 0.001 0.000 0.951 28 R CB -0.282 30.019 30.300 0.001 0.000 0.851 28 R HN 0.595 nan 8.270 nan 0.000 0.434 29 R N 0.205 120.705 120.500 0.000 0.000 2.391 29 R HA 0.111 4.451 4.340 -0.000 0.000 0.249 29 R C 0.371 176.671 176.300 -0.000 0.000 0.957 29 R CA 0.814 56.914 56.100 -0.000 0.000 1.093 29 R CB 0.455 30.755 30.300 -0.000 0.000 1.156 29 R HN 0.122 nan 8.270 nan 0.000 0.526 30 S N -2.382 113.318 115.700 -0.000 0.000 2.927 30 S HA 0.299 4.769 4.470 -0.000 0.000 0.246 30 S C 0.150 174.750 174.600 -0.000 0.000 0.907 30 S CA -0.206 57.994 58.200 -0.000 0.000 1.326 30 S CB 0.983 64.183 63.200 -0.001 0.000 1.216 30 S HN 0.427 nan 8.310 nan 0.000 0.652 31 G N 0.815 109.615 108.800 -0.000 0.000 2.682 31 G HA2 0.743 4.703 3.960 -0.000 0.000 0.303 31 G HA3 0.743 4.703 3.960 -0.000 0.000 0.303 31 G C -0.279 174.621 174.900 0.000 0.000 1.341 31 G CA -0.153 44.947 45.100 0.000 0.000 0.784 31 G HN 0.736 nan 8.290 nan 0.000 0.497 32 A N -0.654 122.166 122.820 0.001 0.000 2.407 32 A HA 0.342 4.662 4.320 -0.000 0.000 0.257 32 A C 1.545 179.130 177.584 0.001 0.000 1.131 32 A CA 0.534 52.571 52.037 0.001 0.000 0.803 32 A CB 0.016 19.016 19.000 0.001 0.000 1.083 32 A HN 0.585 nan 8.150 nan 0.000 0.512 33 Q N -1.044 118.757 119.800 0.001 0.000 2.368 33 Q HA -0.025 4.315 4.340 -0.000 0.000 0.210 33 Q C 0.148 176.149 176.000 0.002 0.000 0.982 33 Q CA 1.123 56.927 55.803 0.002 0.000 0.884 33 Q CB -0.932 27.807 28.738 0.002 0.000 0.933 33 Q HN 0.884 nan 8.270 nan 0.000 0.460 34 V N 0.143 120.058 119.914 0.002 0.000 3.532 34 V HA -0.226 3.894 4.120 -0.000 0.000 0.505 34 V C 0.657 176.753 176.094 0.003 0.000 0.682 34 V CA 0.852 63.153 62.300 0.002 0.000 2.056 34 V CB -1.199 30.626 31.823 0.002 0.000 2.484 34 V HN 0.387 nan 8.190 nan 0.000 0.509 35 S N 3.696 119.398 115.700 0.003 0.000 2.906 35 S HA 0.407 4.877 4.470 -0.000 0.000 0.234 35 S C 1.068 175.671 174.600 0.005 0.000 0.973 35 S CA 1.440 59.642 58.200 0.004 0.000 1.036 35 S CB -1.118 62.084 63.200 0.004 0.000 0.798 35 S HN 2.660 nan 8.310 nan 0.000 0.498 36 G N 2.291 111.094 108.800 0.005 0.000 2.914 36 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.254 36 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.254 36 G C -3.011 171.893 174.900 0.008 0.000 1.449 36 G CA -0.392 44.712 45.100 0.006 0.000 0.925 36 G HN 0.408 nan 8.290 nan 0.000 0.555 37 P HA 0.501 nan 4.420 nan 0.000 0.300 37 P C -0.053 177.256 177.300 0.015 0.000 1.375 37 P CA -0.466 62.641 63.100 0.012 0.000 0.864 37 P CB 0.493 32.202 31.700 0.013 0.000 0.958 38 I N 2.848 123.427 120.570 0.015 0.000 2.377 38 I HA 0.531 4.701 4.170 -0.000 0.000 0.293 38 I C -2.462 173.668 176.117 0.022 0.000 0.987 38 I CA -3.319 57.991 61.300 0.016 0.000 1.185 38 I CB 2.144 40.152 38.000 0.013 0.000 1.341 38 I HN 0.064 nan 8.210 nan 0.000 0.455 39 P HA 0.306 nan 4.420 nan 0.000 0.283 39 P C -0.551 176.768 177.300 0.032 0.000 1.412 39 P CA -0.210 62.911 63.100 0.035 0.000 0.912 39 P CB 0.982 32.703 31.700 0.035 0.000 1.132 40 L N 6.447 127.690 121.223 0.033 0.000 2.453 40 L HA 0.199 4.539 4.340 -0.000 0.000 0.272 40 L C -1.294 175.592 176.870 0.027 0.000 1.182 40 L CA -1.809 53.047 54.840 0.026 0.000 0.858 40 L CB -0.128 41.945 42.059 0.024 0.000 1.120 40 L HN 0.226 nan 8.230 nan 0.000 0.474 41 P HA -0.063 nan 4.420 nan 0.000 0.266 41 P C -0.400 176.902 177.300 0.003 0.000 1.180 41 P CA 0.016 63.121 63.100 0.009 0.000 0.765 41 P CB 0.224 31.924 31.700 0.000 0.000 0.806 42 T N 2.787 117.334 114.554 -0.011 0.000 2.899 42 T HA 0.207 4.557 4.350 -0.000 0.000 0.295 42 T C 0.675 175.336 174.700 -0.065 0.000 1.033 42 T CA -0.298 61.767 62.100 -0.058 0.000 1.084 42 T CB 0.501 69.297 68.868 -0.120 0.000 0.979 42 T HN 0.389 nan 8.240 nan 0.000 0.532 43 R N 2.214 122.667 120.500 -0.078 0.000 2.396 43 R HA 0.420 4.760 4.340 -0.000 0.000 0.292 43 R C -1.104 175.153 176.300 -0.072 0.000 1.240 43 R CA -0.369 55.697 56.100 -0.056 0.000 1.270 43 R CB 0.127 30.413 30.300 -0.023 0.000 1.108 43 R HN 0.430 nan 8.270 nan 0.000 0.573 44 V N 4.368 124.232 119.914 -0.082 0.000 2.572 44 V HA 0.180 4.300 4.120 -0.000 0.000 0.291 44 V C 0.523 176.557 176.094 -0.101 0.000 1.039 44 V CA 0.131 62.379 62.300 -0.088 0.000 1.055 44 V CB 1.004 32.779 31.823 -0.079 0.000 0.969 44 V HN 0.611 nan 8.190 nan 0.000 0.482 45 R N 5.004 125.434 120.500 -0.117 0.000 2.451 45 R HA 0.494 4.834 4.340 -0.000 0.000 0.307 45 R C -0.559 175.547 176.300 -0.322 0.000 0.965 45 R CA -0.675 55.299 56.100 -0.210 0.000 0.865 45 R CB 1.051 31.251 30.300 -0.167 0.000 1.174 45 R HN 0.745 nan 8.270 nan 0.000 0.455 46 R N 3.467 123.716 120.500 -0.420 0.000 2.598 46 R HA 0.425 4.765 4.340 -0.000 0.000 0.279 46 R C -1.018 174.868 176.300 -0.689 0.000 0.984 46 R CA -0.504 55.360 56.100 -0.393 0.000 0.999 46 R CB 1.246 31.380 30.300 -0.277 0.000 1.114 46 R HN 0.347 nan 8.270 nan 0.000 0.493 47 F N -0.172 119.804 119.950 0.043 0.000 2.536 47 F HA 0.323 4.850 4.527 0.000 0.000 0.322 47 F C 0.170 176.028 175.800 0.096 0.000 1.144 47 F CA -0.643 57.411 58.000 0.089 0.000 0.924 47 F CB 2.299 41.407 39.000 0.180 0.000 1.181 47 F HN 0.273 nan 8.300 nan 0.000 0.438 48 T N 2.816 117.495 114.554 0.207 0.000 2.940 48 T HA 0.771 5.121 4.350 -0.000 0.000 0.288 48 T C -1.242 173.523 174.700 0.108 0.000 1.033 48 T CA -0.754 61.487 62.100 0.236 0.000 1.033 48 T CB 2.101 71.130 68.868 0.268 0.000 1.079 48 T HN 0.540 nan 8.240 nan 0.000 0.496 49 V N 2.863 122.778 119.914 0.002 0.000 2.915 49 V HA 0.368 4.488 4.120 -0.000 0.000 0.282 49 V C -1.199 174.861 176.094 -0.057 0.000 1.445 49 V CA -0.964 61.329 62.300 -0.011 0.000 0.953 49 V CB 1.252 33.080 31.823 0.009 0.000 1.140 49 V HN 0.908 nan 8.190 nan 0.000 0.440 50 I N 7.279 127.834 120.570 -0.025 0.000 2.821 50 I HA 0.096 4.266 4.170 -0.000 0.000 0.294 50 I C 1.830 177.933 176.117 -0.023 0.000 1.210 50 I CA 0.324 61.609 61.300 -0.025 0.000 1.430 50 I CB 0.325 38.325 38.000 0.001 0.000 1.356 50 I HN 0.733 nan 8.210 nan 0.000 0.563 51 R N 4.659 125.135 120.500 -0.041 0.000 2.088 51 R HA -0.078 4.262 4.340 -0.000 0.000 0.232 51 R C 1.202 177.509 176.300 0.012 0.000 1.136 51 R CA 1.258 57.336 56.100 -0.037 0.000 0.926 51 R CB -0.546 29.719 30.300 -0.058 0.000 0.837 51 R HN 0.819 nan 8.270 nan 0.000 0.429 52 G N 1.162 109.987 108.800 0.042 0.000 2.569 52 G HA2 0.105 4.065 3.960 -0.000 0.000 0.249 52 G HA3 0.105 4.065 3.960 -0.000 0.000 0.249 52 G C -1.568 173.409 174.900 0.128 0.000 1.216 52 G CA -0.982 44.181 45.100 0.104 0.000 0.845 52 G HN 0.134 nan 8.290 nan 0.000 0.568 53 P HA 0.027 nan 4.420 nan 0.000 0.222 53 P C -0.056 177.376 177.300 0.221 0.000 1.153 53 P CA 0.661 63.850 63.100 0.148 0.000 0.798 53 P CB 0.322 32.095 31.700 0.122 0.000 0.796 54 F N 1.552 121.534 119.950 0.053 0.000 2.529 54 F HA 0.394 4.921 4.527 0.000 0.000 0.320 54 F C 0.878 176.634 175.800 -0.072 0.000 1.118 54 F CA -1.058 56.940 58.000 -0.003 0.000 0.915 54 F CB 1.374 40.366 39.000 -0.014 0.000 1.161 54 F HN -0.077 nan 8.300 nan 0.000 0.445 55 K N 3.847 123.856 120.400 -0.651 0.000 2.235 55 K HA -0.350 3.970 4.320 -0.000 0.000 0.171 55 K C -0.410 176.027 176.600 -0.271 0.000 1.512 55 K CA 1.408 57.334 56.287 -0.601 0.000 0.674 55 K CB -1.208 30.775 32.500 -0.862 0.000 0.602 55 K HN 0.934 nan 8.250 nan 0.000 0.948 56 H N -1.576 117.421 119.070 -0.122 0.000 2.770 56 H HA -0.090 4.466 4.556 -0.000 0.000 0.309 56 H C 0.662 175.948 175.328 -0.068 0.000 1.206 56 H CA 1.244 57.254 56.048 -0.065 0.000 1.147 56 H CB -1.442 28.303 29.762 -0.028 0.000 1.422 56 H HN 0.550 nan 8.280 nan 0.000 0.420 57 K N 1.205 121.597 120.400 -0.013 0.000 2.640 57 K HA -0.059 4.261 4.320 -0.000 0.000 0.193 57 K C 0.537 177.127 176.600 -0.018 0.000 1.036 57 K CA 0.825 57.095 56.287 -0.028 0.000 0.962 57 K CB 0.239 32.704 32.500 -0.058 0.000 0.791 57 K HN 0.393 nan 8.250 nan 0.000 0.491 58 D N -1.125 119.275 120.400 -0.001 0.000 2.623 58 D HA 0.089 4.729 4.640 -0.000 0.000 0.252 58 D C 0.297 176.573 176.300 -0.040 0.000 1.294 58 D CA 0.180 54.167 54.000 -0.020 0.000 0.824 58 D CB 0.915 41.708 40.800 -0.012 0.000 1.070 58 D HN 0.274 nan 8.370 nan 0.000 0.487 59 S N -0.140 115.529 115.700 -0.050 0.000 2.942 59 S HA 0.110 4.580 4.470 -0.000 0.000 0.220 59 S C 1.380 175.898 174.600 -0.137 0.000 0.945 59 S CA -0.020 58.130 58.200 -0.083 0.000 0.851 59 S CB 1.425 64.583 63.200 -0.071 0.000 0.820 59 S HN -0.035 nan 8.310 nan 0.000 0.624 60 R N 1.126 121.544 120.500 -0.136 0.000 1.373 60 R HA -0.217 4.123 4.340 -0.000 0.000 0.053 60 R C 0.222 176.344 176.300 -0.295 0.000 0.951 60 R CA 2.020 58.000 56.100 -0.200 0.000 1.972 60 R CB -2.284 27.866 30.300 -0.249 0.000 0.285 60 R HN 0.887 nan 8.270 nan 0.000 0.723 61 E N 1.202 121.196 120.200 -0.343 0.000 7.498 61 E HA -0.240 4.110 4.350 -0.000 0.000 0.460 61 E C -1.101 175.234 176.600 -0.443 0.000 0.334 61 E CA 1.193 57.375 56.400 -0.364 0.000 0.626 61 E CB -0.174 29.325 29.700 -0.335 0.000 0.958 61 E HN 0.576 nan 8.360 nan 0.000 0.324 62 H N 3.372 122.291 119.070 -0.251 0.000 2.463 62 H HA 0.550 5.106 4.556 0.000 0.000 0.332 62 H C -0.384 174.955 175.328 0.019 0.000 1.127 62 H CA -0.708 55.239 56.048 -0.168 0.000 1.238 62 H CB 0.931 30.671 29.762 -0.037 0.000 1.478 62 H HN 0.253 nan 8.280 nan 0.000 0.499 63 F N 1.833 121.925 119.950 0.237 0.000 2.540 63 F HA 0.269 4.796 4.527 -0.000 0.000 0.317 63 F C -0.183 175.736 175.800 0.199 0.000 1.104 63 F CA -0.964 57.152 58.000 0.193 0.000 0.913 63 F CB 2.108 41.235 39.000 0.212 0.000 1.170 63 F HN 0.597 nan 8.300 nan 0.000 0.450 64 E N 2.213 122.609 120.200 0.326 0.000 2.336 64 E HA 0.653 5.003 4.350 -0.000 0.000 0.267 64 E C -1.695 174.977 176.600 0.121 0.000 0.906 64 E CA -1.235 55.268 56.400 0.173 0.000 0.781 64 E CB 3.117 32.856 29.700 0.065 0.000 1.261 64 E HN 0.414 nan 8.360 nan 0.000 0.436 65 L N 1.625 122.882 121.223 0.055 0.000 2.480 65 L HA 0.323 4.663 4.340 -0.000 0.000 0.253 65 L C -1.056 175.727 176.870 -0.144 0.000 1.324 65 L CA -0.368 54.408 54.840 -0.107 0.000 0.916 65 L CB 0.649 42.656 42.059 -0.088 0.000 1.160 65 L HN 0.504 nan 8.230 nan 0.000 0.503 66 R N 1.653 122.090 120.500 -0.104 0.000 2.401 66 R HA 0.352 4.692 4.340 -0.000 0.000 0.299 66 R C -0.375 175.862 176.300 -0.105 0.000 1.064 66 R CA -0.095 55.921 56.100 -0.140 0.000 1.000 66 R CB 0.157 30.348 30.300 -0.181 0.000 0.973 66 R HN 0.407 nan 8.270 nan 0.000 0.438 67 T N 4.368 118.866 114.554 -0.093 0.000 2.853 67 T HA 0.167 4.517 4.350 -0.000 0.000 0.317 67 T C -0.160 174.484 174.700 -0.093 0.000 1.059 67 T CA -0.609 61.536 62.100 0.074 0.000 0.954 67 T CB 0.077 69.032 68.868 0.144 0.000 0.994 67 T HN 0.384 nan 8.240 nan 0.000 0.479 68 H N 3.147 122.302 119.070 0.141 0.000 2.615 68 H HA 0.325 4.881 4.556 -0.000 0.000 0.363 68 H C 0.135 175.504 175.328 0.067 0.000 1.148 68 H CA -0.275 55.830 56.048 0.096 0.000 1.401 68 H CB 0.814 30.645 29.762 0.116 0.000 1.461 68 H HN 0.427 nan 8.280 nan 0.000 0.588 69 N N 1.978 120.770 118.700 0.154 0.000 2.295 69 N HA 0.221 4.961 4.740 -0.000 0.000 0.293 69 N C -0.585 174.971 175.510 0.077 0.000 1.040 69 N CA -0.716 52.388 53.050 0.091 0.000 0.840 69 N CB 2.328 40.847 38.487 0.054 0.000 1.468 69 N HN 0.357 nan 8.380 nan 0.000 0.478 70 R N 1.529 122.064 120.500 0.058 0.000 2.480 70 R HA 0.450 4.790 4.340 -0.000 0.000 0.306 70 R C -0.784 175.533 176.300 0.028 0.000 0.958 70 R CA -0.733 55.393 56.100 0.043 0.000 0.861 70 R CB 1.794 32.118 30.300 0.040 0.000 1.171 70 R HN 0.430 nan 8.270 nan 0.000 0.445 71 L N 3.908 125.145 121.223 0.023 0.000 2.333 71 L HA 0.592 4.932 4.340 -0.000 0.000 0.280 71 L C -1.095 175.783 176.870 0.013 0.000 1.004 71 L CA -0.726 54.124 54.840 0.016 0.000 0.820 71 L CB 1.873 43.941 42.059 0.015 0.000 1.247 71 L HN 0.278 nan 8.230 nan 0.000 0.416 72 V N 4.022 123.942 119.914 0.010 0.000 2.888 72 V HA 0.562 4.682 4.120 -0.000 0.000 0.309 72 V C -1.257 174.840 176.094 0.006 0.000 1.114 72 V CA -0.836 61.469 62.300 0.008 0.000 0.940 72 V CB 2.665 34.492 31.823 0.008 0.000 1.021 72 V HN 0.663 nan 8.190 nan 0.000 0.426 73 D N 3.211 123.614 120.400 0.005 0.000 2.896 73 D HA 0.549 5.189 4.640 -0.000 0.000 0.241 73 D C -0.789 175.513 176.300 0.003 0.000 1.188 73 D CA -0.169 53.834 54.000 0.004 0.000 0.879 73 D CB 2.663 43.466 40.800 0.004 0.000 1.553 73 D HN 0.366 nan 8.370 nan 0.000 0.515 74 I N 2.911 123.483 120.570 0.002 0.000 2.306 74 I HA 0.232 4.402 4.170 -0.000 0.000 0.288 74 I C 1.170 177.288 176.117 0.002 0.000 1.036 74 I CA -0.784 60.517 61.300 0.002 0.000 1.221 74 I CB 0.753 38.754 38.000 0.001 0.000 1.385 74 I HN 0.320 nan 8.210 nan 0.000 0.472 75 I N 3.433 124.004 120.570 0.002 0.000 2.908 75 I HA 0.134 4.304 4.170 -0.000 0.000 0.291 75 I C -0.315 175.803 176.117 0.001 0.000 0.976 75 I CA 0.689 61.990 61.300 0.001 0.000 2.557 75 I CB -1.150 36.851 38.000 0.002 0.000 1.609 75 I HN 0.566 nan 8.210 nan 0.000 1.132 76 N N 2.852 121.553 118.700 0.001 0.000 6.319 76 N HA 0.040 4.780 4.740 -0.000 0.000 0.120 76 N C -2.698 172.812 175.510 0.000 0.000 0.961 76 N CA -0.611 52.439 53.050 0.001 0.000 1.228 76 N CB 1.272 39.760 38.487 0.001 0.000 1.394 76 N HN 0.016 nan 8.380 nan 0.000 1.112 77 P HA -0.034 nan 4.420 nan 0.000 0.286 77 P C -0.405 176.895 177.300 -0.000 0.000 1.577 77 P CA -0.018 63.082 63.100 -0.000 0.000 0.805 77 P CB -0.441 31.259 31.700 -0.000 0.000 1.706 78 N N 1.648 120.348 118.700 -0.000 0.000 2.138 78 N HA -0.127 4.613 4.740 -0.000 0.000 0.271 78 N C 1.369 176.879 175.510 -0.001 0.000 1.272 78 N CA 0.660 53.710 53.050 -0.000 0.000 0.819 78 N CB 0.555 39.041 38.487 -0.000 0.000 1.052 78 N HN 0.339 nan 8.380 nan 0.000 0.479 79 R N 2.026 122.525 120.500 -0.001 0.000 2.276 79 R HA -0.025 4.315 4.340 -0.000 0.000 0.196 79 R C 1.456 177.756 176.300 -0.001 0.000 0.961 79 R CA 0.391 56.491 56.100 -0.001 0.000 1.024 79 R CB 0.156 30.455 30.300 -0.001 0.000 0.940 79 R HN 0.362 nan 8.270 nan 0.000 0.480 80 K N 0.737 121.137 120.400 -0.001 0.000 2.262 80 K HA 0.056 4.376 4.320 -0.000 0.000 0.200 80 K C 1.511 178.111 176.600 -0.001 0.000 1.049 80 K CA 1.223 57.509 56.287 -0.001 0.000 0.979 80 K CB 0.165 32.665 32.500 -0.001 0.000 0.773 80 K HN -0.091 nan 8.250 nan 0.000 0.474 81 T N 1.126 115.680 114.554 -0.001 0.000 2.770 81 T HA 0.021 4.371 4.350 -0.000 0.000 0.263 81 T C 1.668 176.367 174.700 -0.001 0.000 1.039 81 T CA 1.325 63.424 62.100 -0.001 0.000 1.142 81 T CB -0.215 68.653 68.868 -0.001 0.000 0.868 81 T HN 0.118 nan 8.240 nan 0.000 0.435 82 I N 1.206 121.775 120.570 -0.001 0.000 2.597 82 I HA -0.220 3.950 4.170 -0.000 0.000 0.262 82 I C 2.337 178.453 176.117 -0.002 0.000 1.194 82 I CA 0.969 62.267 61.300 -0.002 0.000 1.437 82 I CB -0.476 37.523 38.000 -0.002 0.000 1.096 82 I HN 0.234 nan 8.210 nan 0.000 0.451 83 E N 1.112 121.311 120.200 -0.002 0.000 1.984 83 E HA -0.241 4.109 4.350 -0.000 0.000 0.203 83 E C 2.084 178.682 176.600 -0.002 0.000 0.998 83 E CA 1.423 57.822 56.400 -0.002 0.000 0.865 83 E CB -0.412 29.287 29.700 -0.002 0.000 0.806 83 E HN 0.406 nan 8.360 nan 0.000 0.504 84 Q N 0.099 119.897 119.800 -0.002 0.000 2.082 84 Q HA -0.227 4.113 4.340 -0.000 0.000 0.211 84 Q C 2.188 178.186 176.000 -0.003 0.000 1.002 84 Q CA 1.524 57.325 55.803 -0.003 0.000 0.868 84 Q CB -0.499 28.238 28.738 -0.002 0.000 0.931 84 Q HN 0.209 nan 8.270 nan 0.000 0.414 85 L N -0.738 120.484 121.223 -0.003 0.000 1.829 85 L HA -0.220 4.120 4.340 -0.000 0.000 0.232 85 L C 1.920 178.788 176.870 -0.004 0.000 1.087 85 L CA 0.561 55.399 54.840 -0.004 0.000 0.988 85 L CB -0.577 41.480 42.059 -0.003 0.000 0.943 85 L HN 0.308 nan 8.230 nan 0.000 0.499 86 M N -0.970 118.628 119.600 -0.004 0.000 1.885 86 M HA -0.343 4.137 4.480 -0.000 0.000 0.278 86 M C 0.574 176.871 176.300 -0.005 0.000 0.369 86 M CA 2.649 57.946 55.300 -0.004 0.000 0.745 86 M CB -1.699 30.899 32.600 -0.004 0.000 1.845 86 M HN 0.469 nan 8.290 nan 0.000 0.385 87 T N 0.547 115.098 114.554 -0.005 0.000 3.418 87 T HA 0.621 4.971 4.350 -0.000 0.000 0.315 87 T C 0.176 174.872 174.700 -0.006 0.000 1.447 87 T CA -0.296 61.801 62.100 -0.006 0.000 1.641 87 T CB 0.125 68.990 68.868 -0.005 0.000 0.904 87 T HN 0.431 nan 8.240 nan 0.000 0.640 88 L N 1.495 122.714 121.223 -0.007 0.000 3.429 88 L HA 0.214 4.554 4.340 -0.000 0.000 0.311 88 L C 0.395 177.260 176.870 -0.008 0.000 1.274 88 L CA -0.460 54.376 54.840 -0.007 0.000 1.037 88 L CB 0.519 42.574 42.059 -0.006 0.000 1.433 88 L HN 0.534 nan 8.230 nan 0.000 0.614 89 D N 0.802 121.196 120.400 -0.009 0.000 2.423 89 D HA 0.044 4.684 4.640 -0.000 0.000 0.238 89 D C 0.561 176.854 176.300 -0.012 0.000 1.142 89 D CA 0.230 54.223 54.000 -0.011 0.000 0.884 89 D CB 2.241 43.033 40.800 -0.012 0.000 1.199 89 D HN 0.152 nan 8.370 nan 0.000 0.438 90 L N -0.458 120.757 121.223 -0.014 0.000 3.699 90 L HA 0.133 4.473 4.340 -0.000 0.000 0.344 90 L C -1.973 174.887 176.870 -0.018 0.000 1.196 90 L CA -0.710 54.121 54.840 -0.015 0.000 1.202 90 L CB 0.521 42.572 42.059 -0.013 0.000 1.592 90 L HN 0.371 nan 8.230 nan 0.000 0.631 91 P HA 0.256 nan 4.420 nan 0.000 0.284 91 P C -0.004 177.280 177.300 -0.028 0.000 1.253 91 P CA 0.044 63.129 63.100 -0.025 0.000 0.800 91 P CB 2.196 33.880 31.700 -0.026 0.000 0.961 92 T N 0.545 115.082 114.554 -0.029 0.000 3.021 92 T HA 0.107 4.457 4.350 -0.000 0.000 0.245 92 T C 1.372 176.047 174.700 -0.042 0.000 1.028 92 T CA 0.992 63.074 62.100 -0.030 0.000 1.139 92 T CB -0.280 68.575 68.868 -0.023 0.000 0.884 92 T HN 0.622 nan 8.240 nan 0.000 0.457 93 G N 1.593 110.365 108.800 -0.045 0.000 4.178 93 G HA2 0.494 4.454 3.960 -0.000 0.000 0.287 93 G HA3 0.494 4.454 3.960 -0.000 0.000 0.287 93 G C -0.643 174.200 174.900 -0.094 0.000 1.293 93 G CA -0.166 44.892 45.100 -0.071 0.000 1.393 93 G HN 0.306 nan 8.290 nan 0.000 0.623 94 V N 0.169 120.032 119.914 -0.085 0.000 2.610 94 V HA 0.283 4.403 4.120 -0.000 0.000 0.298 94 V C -0.341 175.709 176.094 -0.073 0.000 1.067 94 V CA -1.062 61.192 62.300 -0.076 0.000 0.894 94 V CB 1.937 33.734 31.823 -0.044 0.000 1.015 94 V HN 0.507 nan 8.190 nan 0.000 0.432 95 E N 4.128 124.276 120.200 -0.087 0.000 2.318 95 E HA 0.687 5.037 4.350 -0.000 0.000 0.265 95 E C -1.212 175.363 176.600 -0.042 0.000 1.069 95 E CA -0.497 55.863 56.400 -0.068 0.000 0.893 95 E CB 1.393 31.044 29.700 -0.081 0.000 1.076 95 E HN 0.617 nan 8.360 nan 0.000 0.414 96 I N 2.134 122.686 120.570 -0.030 0.000 2.647 96 I HA 0.334 4.504 4.170 -0.000 0.000 0.295 96 I C -0.345 175.764 176.117 -0.014 0.000 1.078 96 I CA -0.901 60.387 61.300 -0.019 0.000 1.048 96 I CB 1.973 39.963 38.000 -0.016 0.000 1.239 96 I HN 0.361 nan 8.210 nan 0.000 0.421 97 E N 5.374 125.569 120.200 -0.009 0.000 2.244 97 E HA 0.696 5.046 4.350 -0.000 0.000 0.266 97 E C -1.033 175.565 176.600 -0.004 0.000 0.914 97 E CA -0.644 55.753 56.400 -0.006 0.000 0.794 97 E CB 3.165 32.864 29.700 -0.003 0.000 1.210 97 E HN 0.533 nan 8.360 nan 0.000 0.414 98 I N -1.385 119.184 120.570 -0.003 0.000 2.865 98 I HA 0.700 4.870 4.170 -0.000 0.000 0.302 98 I C -0.316 175.800 176.117 -0.001 0.000 1.140 98 I CA -0.925 60.374 61.300 -0.002 0.000 1.021 98 I CB 2.394 40.392 38.000 -0.003 0.000 1.233 98 I HN 0.119 nan 8.210 nan 0.000 0.427 99 K N 1.471 121.871 120.400 -0.000 0.000 3.255 99 K HA 0.696 5.016 4.320 -0.000 0.000 0.324 99 K C -1.353 175.247 176.600 0.000 0.000 1.085 99 K CA 0.186 56.473 56.287 0.000 0.000 0.804 99 K CB 1.365 33.865 32.500 0.001 0.000 1.480 99 K HN 1.150 nan 8.250 nan 0.000 0.406 100 T N -0.776 113.778 114.554 0.001 0.000 2.804 100 T HA 0.952 5.302 4.350 -0.000 0.000 0.290 100 T C -0.193 174.508 174.700 0.001 0.000 1.099 100 T CA 0.036 62.136 62.100 0.001 0.000 1.011 100 T CB 1.101 69.969 68.868 0.000 0.000 1.291 100 T HN 1.106 nan 8.240 nan 0.000 0.523 101 V N 0.000 119.915 119.914 0.001 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