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 3d3r_1_B DATA FIRST_RESID -3 DATA SEQUENCE YFQGXCLSIP SQVVAVDNER QSVTVDTLGV RRDVSSHLXT EPLAIGDYVL DATA SEQUENCE IHIGFVXNKI DRNDALQSLE LYQEIVSKLE 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 Y HA 0.000 nan 4.550 nan 0.000 0.201 -3 Y C 0.000 175.876 175.900 -0.040 0.000 1.272 -3 Y CA 0.000 58.075 58.100 -0.042 0.000 1.940 -3 Y CB 0.000 38.491 38.460 0.052 0.000 1.050 -2 F N 2.094 121.897 119.950 -0.245 0.000 2.451 -2 F HA 0.083 4.611 4.527 0.002 0.000 0.299 -2 F C 1.926 177.581 175.800 -0.242 0.000 1.101 -2 F CA 1.522 59.320 58.000 -0.336 0.000 1.436 -2 F CB -0.534 38.270 39.000 -0.326 0.000 1.074 -2 F HN 0.262 nan 8.300 nan 0.000 0.553 -1 Q N 2.352 121.884 119.800 -0.447 0.000 2.234 -1 Q HA 0.064 4.404 4.340 -0.001 0.000 0.206 -1 Q C 1.525 177.428 176.000 -0.161 0.000 0.980 -1 Q CA 1.158 56.751 55.803 -0.350 0.000 0.869 -1 Q CB -0.841 27.562 28.738 -0.559 0.000 0.912 -1 Q HN 0.524 nan 8.270 nan 0.000 0.436 3 L N 2.764 123.976 121.223 -0.018 0.000 2.287 3 L HA 0.504 4.843 4.340 -0.001 0.000 0.287 3 L C 0.507 177.371 176.870 -0.011 0.000 1.022 3 L CA 0.078 54.910 54.840 -0.015 0.000 0.814 3 L CB 1.891 43.946 42.059 -0.007 0.000 1.217 3 L HN 0.889 nan 8.230 nan 0.000 0.420 4 S N 3.871 119.564 115.700 -0.012 0.000 2.562 4 S HA 0.364 4.834 4.470 -0.001 0.000 0.281 4 S C 0.008 174.615 174.600 0.012 0.000 1.333 4 S CA -0.268 57.930 58.200 -0.004 0.000 1.052 4 S CB 0.644 63.843 63.200 -0.002 0.000 0.884 4 S HN 0.324 nan 8.310 nan 0.000 0.506 5 I N 4.217 124.799 120.570 0.019 0.000 2.331 5 I HA 0.278 4.448 4.170 -0.001 0.000 0.292 5 I C -2.247 173.904 176.117 0.057 0.000 0.998 5 I CA -2.510 58.808 61.300 0.031 0.000 1.267 5 I CB 1.262 39.279 38.000 0.028 0.000 1.386 5 I HN 0.326 nan 8.210 nan 0.000 0.476 6 P HA 0.057 nan 4.420 nan 0.000 0.264 6 P C -1.031 176.395 177.300 0.209 0.000 1.193 6 P CA 0.232 63.421 63.100 0.148 0.000 0.763 6 P CB 0.528 32.301 31.700 0.121 0.000 0.810 7 S N 2.144 117.955 115.700 0.184 0.000 2.532 7 S HA 0.301 4.771 4.470 -0.001 0.000 0.299 7 S C -0.724 173.790 174.600 -0.144 0.000 1.105 7 S CA -0.670 57.562 58.200 0.054 0.000 1.018 7 S CB 1.354 64.564 63.200 0.017 0.000 1.021 7 S HN 0.409 nan 8.310 nan 0.000 0.483 8 Q N 2.344 121.939 119.800 -0.341 0.000 2.261 8 Q HA 0.428 4.768 4.340 -0.001 0.000 0.252 8 Q C -0.934 174.864 176.000 -0.337 0.000 0.915 8 Q CA -0.541 54.843 55.803 -0.698 0.000 0.915 8 Q CB 0.807 29.116 28.738 -0.714 0.000 1.204 8 Q HN 0.506 nan 8.270 nan 0.000 0.421 9 V N 5.617 125.353 119.914 -0.297 0.000 2.439 9 V HA 0.009 4.129 4.120 -0.001 0.000 0.271 9 V C 0.918 176.928 176.094 -0.140 0.000 1.040 9 V CA 0.144 62.348 62.300 -0.161 0.000 1.002 9 V CB 0.626 32.378 31.823 -0.117 0.000 1.000 9 V HN 0.794 nan 8.190 nan 0.000 0.477 10 V N 1.838 121.692 119.914 -0.101 0.000 3.605 10 V HA 0.794 4.914 4.120 -0.001 0.000 0.284 10 V C 0.538 176.602 176.094 -0.050 0.000 1.386 10 V CA 0.578 62.833 62.300 -0.075 0.000 1.053 10 V CB 0.130 31.913 31.823 -0.066 0.000 0.857 10 V HN 0.876 nan 8.190 nan 0.000 0.436 11 A N -0.375 122.418 122.820 -0.046 0.000 2.604 11 A HA 0.833 5.152 4.320 -0.001 0.000 0.295 11 A C -1.349 176.215 177.584 -0.034 0.000 1.067 11 A CA -0.416 51.600 52.037 -0.034 0.000 0.683 11 A CB 2.208 21.193 19.000 -0.025 0.000 1.281 11 A HN 0.563 nan 8.150 nan 0.000 0.407 12 V N 1.881 121.778 119.914 -0.028 0.000 2.569 12 V HA 0.496 4.616 4.120 -0.001 0.000 0.301 12 V C -1.429 174.652 176.094 -0.023 0.000 1.044 12 V CA -0.469 61.813 62.300 -0.029 0.000 0.874 12 V CB 1.958 33.762 31.823 -0.032 0.000 1.002 12 V HN 0.905 nan 8.190 nan 0.000 0.424 13 D N 3.579 123.966 120.400 -0.021 0.000 2.464 13 D HA 0.296 4.936 4.640 -0.001 0.000 0.243 13 D C 0.498 176.788 176.300 -0.017 0.000 1.104 13 D CA -0.331 53.660 54.000 -0.014 0.000 0.883 13 D CB 1.115 41.911 40.800 -0.007 0.000 1.050 13 D HN 0.384 nan 8.370 nan 0.000 0.524 14 N N 2.099 120.788 118.700 -0.018 0.000 2.494 14 N HA -0.073 4.667 4.740 -0.001 0.000 0.182 14 N C 1.132 176.636 175.510 -0.009 0.000 1.076 14 N CA 0.346 53.383 53.050 -0.023 0.000 0.908 14 N CB 0.436 38.908 38.487 -0.023 0.000 0.967 14 N HN 0.500 nan 8.380 nan 0.000 0.449 15 E N 0.421 120.620 120.200 -0.002 0.000 2.112 15 E HA -0.029 4.321 4.350 -0.001 0.000 0.190 15 E C 1.741 178.352 176.600 0.017 0.000 0.979 15 E CA 0.444 56.849 56.400 0.007 0.000 0.814 15 E CB 0.053 29.756 29.700 0.006 0.000 0.762 15 E HN 0.282 nan 8.360 nan 0.000 0.460 16 R N 0.543 121.053 120.500 0.016 0.000 2.275 16 R HA -0.011 4.329 4.340 -0.001 0.000 0.199 16 R C 0.019 176.347 176.300 0.047 0.000 0.989 16 R CA 0.204 56.321 56.100 0.029 0.000 1.016 16 R CB 0.233 30.546 30.300 0.020 0.000 0.918 16 R HN -0.080 nan 8.270 nan 0.000 0.473 17 Q N 0.692 120.502 119.800 0.017 0.000 2.452 17 Q HA -0.162 4.178 4.340 -0.001 0.000 0.318 17 Q C -1.175 174.813 176.000 -0.020 0.000 1.386 17 Q CA 1.407 57.191 55.803 -0.030 0.000 0.872 17 Q CB -1.831 26.880 28.738 -0.045 0.000 1.151 17 Q HN 0.509 nan 8.270 nan 0.000 0.417 18 S N -2.247 113.446 115.700 -0.013 0.000 2.632 18 S HA 0.891 5.360 4.470 -0.001 0.000 0.289 18 S C -0.025 174.562 174.600 -0.021 0.000 1.115 18 S CA -0.212 57.986 58.200 -0.005 0.000 0.889 18 S CB 3.266 66.475 63.200 0.015 0.000 1.116 18 S HN 0.564 nan 8.310 nan 0.000 0.486 19 V N -1.423 118.480 119.914 -0.019 0.000 3.001 19 V HA 0.885 5.005 4.120 -0.001 0.000 0.314 19 V C -0.567 175.514 176.094 -0.021 0.000 1.099 19 V CA -0.650 61.634 62.300 -0.026 0.000 0.989 19 V CB 1.387 33.188 31.823 -0.036 0.000 1.040 19 V HN 0.973 nan 8.190 nan 0.000 0.434 20 T N 1.985 116.522 114.554 -0.028 0.000 2.823 20 T HA 0.747 5.097 4.350 -0.001 0.000 0.279 20 T C -0.612 174.063 174.700 -0.042 0.000 0.998 20 T CA -0.433 61.651 62.100 -0.027 0.000 0.994 20 T CB 1.564 70.417 68.868 -0.025 0.000 0.960 20 T HN 0.791 nan 8.240 nan 0.000 0.448 21 V N 2.959 122.850 119.914 -0.039 0.000 2.577 21 V HA 0.401 4.521 4.120 -0.001 0.000 0.303 21 V C -0.492 175.575 176.094 -0.043 0.000 1.042 21 V CA -0.950 61.318 62.300 -0.053 0.000 0.872 21 V CB 1.961 33.761 31.823 -0.039 0.000 0.998 21 V HN 0.907 nan 8.190 nan 0.000 0.423 22 D N 2.999 123.364 120.400 -0.059 0.000 2.233 22 D HA 0.378 5.018 4.640 -0.001 0.000 0.240 22 D C -0.880 175.410 176.300 -0.017 0.000 1.074 22 D CA -0.121 53.858 54.000 -0.035 0.000 0.838 22 D CB 1.987 42.762 40.800 -0.042 0.000 1.124 22 D HN 0.538 nan 8.370 nan 0.000 0.475 23 T N 5.122 119.677 114.554 0.002 0.000 2.864 23 T HA 0.249 4.599 4.350 -0.001 0.000 0.310 23 T C 0.731 175.443 174.700 0.021 0.000 1.040 23 T CA -0.540 61.572 62.100 0.019 0.000 0.977 23 T CB 0.383 69.260 68.868 0.015 0.000 0.976 23 T HN 0.507 nan 8.240 nan 0.000 0.459 24 L N 2.443 123.687 121.223 0.034 0.000 3.829 24 L HA -0.302 4.037 4.340 -0.001 0.000 0.440 24 L C 1.443 178.325 176.870 0.020 0.000 1.192 24 L CA 0.813 55.671 54.840 0.030 0.000 0.848 24 L CB -2.007 40.066 42.059 0.024 0.000 1.744 24 L HN 1.111 nan 8.230 nan 0.000 0.920 25 G N -2.315 106.495 108.800 0.017 0.000 2.213 25 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.236 25 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.236 25 G C 0.095 174.998 174.900 0.004 0.000 0.991 25 G CA -0.094 45.011 45.100 0.010 0.000 0.629 25 G HN 0.306 nan 8.290 nan 0.000 0.517 26 V N 2.070 121.986 119.914 0.004 0.000 2.394 26 V HA 0.606 4.726 4.120 -0.001 0.000 0.282 26 V C 0.612 176.704 176.094 -0.003 0.000 1.031 26 V CA -0.696 61.605 62.300 0.001 0.000 0.881 26 V CB 1.406 33.230 31.823 0.002 0.000 0.982 26 V HN 0.364 nan 8.190 nan 0.000 0.451 27 R N 4.602 125.099 120.500 -0.005 0.000 2.407 27 R HA 0.756 5.096 4.340 -0.001 0.000 0.303 27 R C -0.602 175.694 176.300 -0.006 0.000 0.981 27 R CA -0.724 55.370 56.100 -0.009 0.000 0.905 27 R CB 1.896 32.189 30.300 -0.012 0.000 1.099 27 R HN 0.626 nan 8.270 nan 0.000 0.459 28 R N 1.136 121.632 120.500 -0.008 0.000 2.673 28 R HA 0.262 4.602 4.340 -0.001 0.000 0.281 28 R C -1.319 174.978 176.300 -0.004 0.000 0.991 28 R CA -1.042 55.057 56.100 -0.003 0.000 0.896 28 R CB 2.008 32.308 30.300 0.000 0.000 1.201 28 R HN 0.484 nan 8.270 nan 0.000 0.457 29 D N 1.644 122.044 120.400 0.000 0.000 2.256 29 D HA 0.351 4.990 4.640 -0.001 0.000 0.250 29 D C -0.537 175.769 176.300 0.009 0.000 1.093 29 D CA -0.113 53.889 54.000 0.002 0.000 0.882 29 D CB 1.900 42.703 40.800 0.005 0.000 1.185 29 D HN 0.022 nan 8.370 nan 0.000 0.437 30 V N 1.028 120.948 119.914 0.010 0.000 2.789 30 V HA 0.268 4.388 4.120 -0.001 0.000 0.311 30 V C 0.273 176.385 176.094 0.030 0.000 1.073 30 V CA -1.025 61.287 62.300 0.020 0.000 0.921 30 V CB 2.136 33.968 31.823 0.014 0.000 1.009 30 V HN 0.552 nan 8.190 nan 0.000 0.426 31 S N 2.083 117.817 115.700 0.058 0.000 2.546 31 S HA 0.026 4.496 4.470 -0.001 0.000 0.290 31 S C 1.414 176.048 174.600 0.056 0.000 1.290 31 S CA 0.207 58.470 58.200 0.104 0.000 1.069 31 S CB 0.709 64.017 63.200 0.180 0.000 0.846 31 S HN 0.826 nan 8.310 nan 0.000 0.495 32 S N 3.968 119.645 115.700 -0.037 0.000 2.442 32 S HA -0.102 4.368 4.470 -0.001 0.000 0.236 32 S C 1.124 175.618 174.600 -0.178 0.000 1.007 32 S CA 1.284 59.395 58.200 -0.149 0.000 0.965 32 S CB -0.473 62.587 63.200 -0.233 0.000 0.773 32 S HN 0.907 nan 8.310 nan 0.000 0.504 33 H N 0.573 119.646 119.070 0.005 0.000 2.545 33 H HA 0.212 4.768 4.556 -0.001 0.000 0.282 33 H C 0.753 176.085 175.328 0.008 0.000 1.020 33 H CA 0.327 56.379 56.048 0.006 0.000 1.243 33 H CB -0.227 29.540 29.762 0.008 0.000 1.377 33 H HN 0.294 nan 8.280 nan 0.000 0.581 37 E N 1.280 121.478 120.200 -0.005 0.000 2.449 37 E HA 0.679 5.029 4.350 -0.001 0.000 0.278 37 E C -3.086 173.509 176.600 -0.009 0.000 0.992 37 E CA -2.381 54.015 56.400 -0.006 0.000 0.807 37 E CB 0.670 30.368 29.700 -0.003 0.000 1.350 37 E HN 0.005 nan 8.360 nan 0.000 0.462 38 P HA 0.089 nan 4.420 nan 0.000 0.262 38 P C -0.841 176.451 177.300 -0.013 0.000 1.199 38 P CA 0.344 63.435 63.100 -0.015 0.000 0.763 38 P CB 0.246 31.938 31.700 -0.013 0.000 0.790 39 L N 2.086 123.297 121.223 -0.020 0.000 2.334 39 L HA 0.800 5.139 4.340 -0.001 0.000 0.273 39 L C 0.422 177.277 176.870 -0.024 0.000 1.013 39 L CA -0.901 53.928 54.840 -0.018 0.000 0.816 39 L CB 1.902 43.947 42.059 -0.023 0.000 1.278 39 L HN 0.377 nan 8.230 nan 0.000 0.431 40 A N 1.667 124.475 122.820 -0.021 0.000 2.435 40 A HA 0.671 4.990 4.320 -0.001 0.000 0.296 40 A C -0.812 176.751 177.584 -0.034 0.000 1.147 40 A CA -0.723 51.300 52.037 -0.024 0.000 0.775 40 A CB 1.245 20.237 19.000 -0.014 0.000 1.340 40 A HN 0.588 nan 8.150 nan 0.000 0.427 41 I N 0.973 121.522 120.570 -0.034 0.000 2.919 41 I HA 0.309 4.478 4.170 -0.001 0.000 0.303 41 I C 1.423 177.512 176.117 -0.046 0.000 1.221 41 I CA 2.434 63.707 61.300 -0.044 0.000 1.444 41 I CB 0.410 38.390 38.000 -0.033 0.000 1.331 41 I HN 1.678 nan 8.210 nan 0.000 0.572 42 G N 4.343 113.096 108.800 -0.079 0.000 2.225 42 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.254 42 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.254 42 G C 0.246 175.100 174.900 -0.076 0.000 0.988 42 G CA 0.227 45.283 45.100 -0.074 0.000 0.625 42 G HN 0.682 nan 8.290 nan 0.000 0.527 43 D N -0.227 120.132 120.400 -0.067 0.000 2.357 43 D HA 0.520 5.159 4.640 -0.001 0.000 0.242 43 D C 0.152 176.374 176.300 -0.131 0.000 1.153 43 D CA 0.299 54.297 54.000 -0.003 0.000 0.918 43 D CB 0.337 41.138 40.800 0.002 0.000 1.181 43 D HN 0.275 nan 8.370 nan 0.000 0.435 44 Y N -0.660 119.639 120.300 -0.001 0.000 2.409 44 Y HA 0.423 4.973 4.550 -0.000 0.000 0.339 44 Y C 0.353 176.253 175.900 0.001 0.000 1.033 44 Y CA -0.797 57.303 58.100 -0.000 0.000 1.094 44 Y CB 1.702 40.162 38.460 0.000 0.000 1.210 44 Y HN 0.059 nan 8.280 nan 0.000 0.456 45 V N 1.337 121.317 119.914 0.110 0.000 3.001 45 V HA 0.699 4.819 4.120 -0.001 0.000 0.314 45 V C -1.236 174.905 176.094 0.078 0.000 1.099 45 V CA -1.222 61.120 62.300 0.070 0.000 0.989 45 V CB 2.233 34.071 31.823 0.024 0.000 1.040 45 V HN 0.653 nan 8.190 nan 0.000 0.434 46 L N 3.471 124.730 121.223 0.061 0.000 2.362 46 L HA 0.630 4.970 4.340 -0.001 0.000 0.275 46 L C -0.092 176.807 176.870 0.048 0.000 0.998 46 L CA -0.780 54.092 54.840 0.053 0.000 0.820 46 L CB 1.963 44.052 42.059 0.050 0.000 1.270 46 L HN 0.851 nan 8.230 nan 0.000 0.415 47 I N -1.004 119.588 120.570 0.036 0.000 2.823 47 I HA 0.326 4.496 4.170 -0.001 0.000 0.290 47 I C -0.185 175.958 176.117 0.044 0.000 1.091 47 I CA -0.171 61.153 61.300 0.039 0.000 1.365 47 I CB 0.893 38.906 38.000 0.021 0.000 1.427 47 I HN 0.580 nan 8.210 nan 0.000 0.583 48 H N 5.074 124.125 119.070 -0.031 0.000 2.800 48 H HA 0.514 5.070 4.556 -0.001 0.000 0.322 48 H C -1.466 173.809 175.328 -0.088 0.000 0.979 48 H CA -0.702 55.309 56.048 -0.060 0.000 1.277 48 H CB 1.512 31.242 29.762 -0.053 0.000 1.484 48 H HN 0.548 nan 8.280 nan 0.000 0.512 49 I N 3.905 124.213 120.570 -0.437 0.000 2.488 49 I HA 0.533 4.703 4.170 -0.001 0.000 0.299 49 I C 0.987 176.739 176.117 -0.609 0.000 0.984 49 I CA 0.490 61.593 61.300 -0.329 0.000 1.250 49 I CB 1.790 39.665 38.000 -0.208 0.000 1.389 49 I HN 0.843 nan 8.210 nan 0.000 0.488 50 G N 3.492 111.998 108.800 -0.489 0.000 2.325 50 G HA2 0.313 4.272 3.960 -0.001 0.000 0.295 50 G HA3 0.313 4.272 3.960 -0.001 0.000 0.295 50 G C -1.743 172.951 174.900 -0.343 0.000 1.274 50 G CA -0.830 43.804 45.100 -0.777 0.000 0.857 50 G HN 0.093 nan 8.290 nan 0.000 0.499 51 F N 1.038 121.012 119.950 0.039 0.000 2.421 51 F HA 0.568 5.095 4.527 -0.001 0.000 0.358 51 F C 1.089 176.938 175.800 0.082 0.000 1.115 51 F CA -0.515 57.565 58.000 0.134 0.000 1.160 51 F CB 1.316 40.408 39.000 0.152 0.000 1.123 51 F HN 0.214 nan 8.300 nan 0.000 0.508 55 K N 2.619 123.025 120.400 0.011 0.000 2.298 55 K HA 0.508 4.828 4.320 -0.001 0.000 0.280 55 K C -0.040 176.563 176.600 0.005 0.000 1.032 55 K CA -0.269 56.021 56.287 0.005 0.000 0.958 55 K CB 0.642 33.144 32.500 0.004 0.000 0.978 55 K HN 0.600 nan 8.250 nan 0.000 0.472 56 I N -0.688 119.883 120.570 0.002 0.000 3.002 56 I HA 0.359 4.529 4.170 -0.001 0.000 0.310 56 I C -0.411 175.708 176.117 0.003 0.000 1.087 56 I CA -1.180 60.123 61.300 0.005 0.000 1.017 56 I CB 1.685 39.690 38.000 0.009 0.000 1.226 56 I HN 0.587 nan 8.210 nan 0.000 0.443 57 D N 3.086 123.489 120.400 0.006 0.000 2.458 57 D HA -0.027 4.613 4.640 -0.001 0.000 0.243 57 D C 1.058 177.359 176.300 0.003 0.000 1.146 57 D CA 0.164 54.167 54.000 0.005 0.000 0.877 57 D CB 1.310 42.114 40.800 0.007 0.000 1.176 57 D HN 0.785 nan 8.370 nan 0.000 0.461 58 R N 4.068 124.568 120.500 0.000 0.000 2.096 58 R HA -0.211 4.129 4.340 -0.001 0.000 0.240 58 R C 1.413 177.714 176.300 0.002 0.000 1.139 58 R CA 1.540 57.639 56.100 -0.002 0.000 0.952 58 R CB -0.060 30.239 30.300 -0.003 0.000 0.854 58 R HN 0.527 nan 8.270 nan 0.000 0.436 59 N N 0.656 119.359 118.700 0.005 0.000 2.142 59 N HA -0.135 4.605 4.740 -0.001 0.000 0.186 59 N C 1.228 176.746 175.510 0.014 0.000 1.023 59 N CA 1.479 54.533 53.050 0.008 0.000 0.852 59 N CB -0.357 38.135 38.487 0.007 0.000 0.998 59 N HN 0.311 nan 8.380 nan 0.000 0.424 60 D N 1.202 121.611 120.400 0.015 0.000 2.104 60 D HA -0.079 4.561 4.640 -0.001 0.000 0.194 60 D C 1.889 178.209 176.300 0.034 0.000 0.994 60 D CA 1.093 55.108 54.000 0.024 0.000 0.830 60 D CB -0.341 40.473 40.800 0.024 0.000 0.959 60 D HN 0.207 nan 8.370 nan 0.000 0.452 61 A N 0.642 123.475 122.820 0.021 0.000 1.883 61 A HA -0.142 4.177 4.320 -0.001 0.000 0.217 61 A C 2.427 180.020 177.584 0.016 0.000 1.186 61 A CA 1.093 53.137 52.037 0.012 0.000 0.624 61 A CB -0.874 18.119 19.000 -0.012 0.000 0.822 61 A HN 0.217 nan 8.150 nan 0.000 0.444 62 L N -0.992 120.238 121.223 0.011 0.000 2.093 62 L HA -0.243 4.096 4.340 -0.001 0.000 0.208 62 L C 2.927 179.814 176.870 0.029 0.000 1.085 62 L CA 1.553 56.400 54.840 0.012 0.000 0.755 62 L CB -0.556 41.506 42.059 0.006 0.000 0.904 62 L HN 0.494 nan 8.230 nan 0.000 0.435 63 Q N -0.416 119.404 119.800 0.033 0.000 2.046 63 Q HA -0.184 4.155 4.340 -0.001 0.000 0.200 63 Q C 2.475 178.513 176.000 0.063 0.000 0.975 63 Q CA 1.919 57.745 55.803 0.038 0.000 0.836 63 Q CB -0.195 28.561 28.738 0.029 0.000 0.896 63 Q HN 0.596 nan 8.270 nan 0.000 0.428 64 S N 0.829 116.583 115.700 0.090 0.000 2.382 64 S HA 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1.100 71 I CA 0.681 61.979 61.300 -0.004 0.000 1.374 71 I CB -0.161 37.823 38.000 -0.027 0.000 1.057 71 I HN 0.067 nan 8.210 nan 0.000 0.413 72 V N 0.006 119.942 119.914 0.037 0.000 2.343 72 V HA -0.278 3.842 4.120 -0.001 0.000 0.247 72 V C 2.506 178.614 176.094 0.022 0.000 1.051 72 V CA 2.133 64.454 62.300 0.035 0.000 1.036 72 V CB -0.554 31.298 31.823 0.047 0.000 0.654 72 V HN 0.371 nan 8.190 nan 0.000 0.451 73 S N -1.032 114.680 115.700 0.020 0.000 2.419 73 S HA -0.216 4.254 4.470 -0.001 0.000 0.233 73 S C 1.996 176.601 174.600 0.009 0.000 1.016 73 S CA 1.656 59.864 58.200 0.013 0.000 0.974 73 S CB -0.188 63.020 63.200 0.013 0.000 0.786 73 S HN 0.596 nan 8.310 nan 0.000 0.492 74 K N 0.593 120.998 120.400 0.007 0.000 2.141 74 K HA 0.153 4.472 4.320 -0.001 0.000 0.202 74 K C 1.896 178.498 176.600 0.003 0.000 1.045 74 K CA 0.445 56.734 56.287 0.003 0.000 0.971 74 K CB -0.056 32.444 32.500 -0.001 0.000 0.795 74 K HN 0.267 nan 8.250 nan 0.000 0.459 75 L N 0.822 122.048 121.223 0.005 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