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 2uub_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 0.002 0.000 0.988 3 K CA 0.000 56.288 56.287 0.002 0.000 0.838 3 K CB 0.000 32.501 32.500 0.002 0.000 1.064 4 I N -2.064 118.508 120.570 0.002 0.000 2.534 4 I HA 0.524 4.694 4.170 0.000 0.000 0.288 4 I C -0.572 175.547 176.117 0.003 0.000 1.077 4 I CA -0.912 60.389 61.300 0.002 0.000 1.051 4 I CB 2.367 40.368 38.000 0.001 0.000 1.234 4 I HN 0.590 nan 8.210 nan 0.000 0.425 5 R N 6.823 127.325 120.500 0.003 0.000 2.204 5 R HA 0.617 4.957 4.340 0.000 0.000 0.341 5 R C -1.382 174.920 176.300 0.004 0.000 1.035 5 R CA -0.573 55.529 56.100 0.004 0.000 0.887 5 R CB 0.774 31.077 30.300 0.004 0.000 1.114 5 R HN 0.804 nan 8.270 nan 0.000 0.473 6 I N 0.967 121.540 120.570 0.004 0.000 2.465 6 I HA 0.506 4.676 4.170 0.000 0.000 0.291 6 I C -0.613 175.507 176.117 0.006 0.000 1.014 6 I CA -0.716 60.586 61.300 0.004 0.000 1.093 6 I CB 1.836 39.837 38.000 0.002 0.000 1.267 6 I HN 0.279 nan 8.210 nan 0.000 0.431 7 K N 5.371 125.774 120.400 0.006 0.000 2.156 7 K HA 0.797 5.117 4.320 0.000 0.000 0.250 7 K C -1.358 175.248 176.600 0.009 0.000 0.955 7 K CA -0.786 55.507 56.287 0.011 0.000 0.855 7 K CB 1.922 34.430 32.500 0.012 0.000 1.101 7 K HN 0.630 nan 8.250 nan 0.000 0.434 8 L N 4.128 125.361 121.223 0.017 0.000 2.415 8 L HA 0.463 4.803 4.340 0.000 0.000 0.268 8 L C -0.543 176.346 176.870 0.030 0.000 0.984 8 L CA -0.783 54.066 54.840 0.015 0.000 0.853 8 L CB 1.439 43.508 42.059 0.016 0.000 1.215 8 L HN 0.589 nan 8.230 nan 0.000 0.419 9 R N 2.028 122.539 120.500 0.018 0.000 2.637 9 R HA 0.976 5.316 4.340 0.000 0.000 0.291 9 R C -0.486 175.815 176.300 0.003 0.000 0.963 9 R CA -0.649 55.472 56.100 0.035 0.000 0.901 9 R CB 2.472 32.788 30.300 0.026 0.000 1.160 9 R HN 0.562 nan 8.270 nan 0.000 0.457 10 G N 0.770 109.607 108.800 0.061 0.000 2.495 10 G HA2 0.297 4.257 3.960 0.000 0.000 0.294 10 G HA3 0.297 4.257 3.960 0.000 0.000 0.294 10 G C -0.747 174.316 174.900 0.271 0.000 1.397 10 G CA -0.924 44.173 45.100 -0.003 0.000 0.790 10 G HN 0.532 nan 8.290 nan 0.000 0.486 11 F N -0.748 119.284 119.950 0.137 0.000 2.656 11 F HA 0.240 4.767 4.527 -0.000 0.000 0.291 11 F C 0.889 176.836 175.800 0.244 0.000 1.122 11 F CA -0.195 57.909 58.000 0.174 0.000 1.427 11 F CB 0.976 40.029 39.000 0.088 0.000 1.125 11 F HN 0.177 nan 8.300 nan 0.000 0.583 12 D N 0.641 121.221 120.400 0.301 0.000 2.373 12 D HA 0.006 4.646 4.640 0.000 0.000 0.227 12 D C 1.102 177.368 176.300 -0.056 0.000 1.091 12 D CA -0.117 53.947 54.000 0.106 0.000 0.840 12 D CB 0.698 41.509 40.800 0.020 0.000 1.060 12 D HN 0.355 nan 8.370 nan 0.000 0.502 13 H N 3.875 122.750 119.070 -0.325 0.000 2.357 13 H HA -0.045 4.511 4.556 -0.000 0.000 0.301 13 H C 1.038 176.240 175.328 -0.209 0.000 1.082 13 H CA 0.738 56.468 56.048 -0.530 0.000 1.342 13 H CB 0.283 29.556 29.762 -0.815 0.000 1.389 13 H HN 0.321 nan 8.280 nan 0.000 0.511 14 K N 0.320 120.233 120.400 -0.810 0.000 2.097 14 K HA -0.086 4.234 4.320 0.000 0.000 0.206 14 K C 2.208 178.695 176.600 -0.189 0.000 1.049 14 K CA 1.576 57.592 56.287 -0.451 0.000 0.933 14 K CB 0.119 32.342 32.500 -0.461 0.000 0.717 14 K HN 0.309 nan 8.250 nan 0.000 0.442 15 T N 1.912 116.370 114.554 -0.160 0.000 2.588 15 T HA -0.126 4.224 4.350 0.000 0.000 0.261 15 T C 1.812 176.481 174.700 -0.052 0.000 1.069 15 T CA 1.108 63.158 62.100 -0.082 0.000 1.172 15 T CB -0.328 68.505 68.868 -0.059 0.000 0.863 15 T HN 0.135 nan 8.240 nan 0.000 0.408 16 L N 1.246 122.447 121.223 -0.036 0.000 2.085 16 L HA -0.252 4.088 4.340 0.000 0.000 0.218 16 L C 2.381 179.249 176.870 -0.003 0.000 1.080 16 L CA 1.530 56.366 54.840 -0.006 0.000 0.776 16 L CB -0.769 41.305 42.059 0.026 0.000 0.891 16 L HN 0.341 nan 8.230 nan 0.000 0.437 17 D N -0.557 119.839 120.400 -0.008 0.000 2.219 17 D HA -0.109 4.531 4.640 0.000 0.000 0.205 17 D C 2.030 178.328 176.300 -0.003 0.000 0.970 17 D CA 1.351 55.355 54.000 0.007 0.000 0.851 17 D CB 0.186 41.001 40.800 0.025 0.000 0.943 17 D HN 0.426 nan 8.370 nan 0.000 0.488 18 A N 0.548 123.358 122.820 -0.017 0.000 1.862 18 A HA -0.027 4.293 4.320 0.000 0.000 0.211 18 A C 2.299 179.876 177.584 -0.012 0.000 1.220 18 A CA 0.795 52.822 52.037 -0.016 0.000 0.616 18 A CB -0.441 18.543 19.000 -0.026 0.000 0.878 18 A HN 0.088 nan 8.150 nan 0.000 0.453 19 S N 0.248 115.939 115.700 -0.014 0.000 2.520 19 S HA -0.005 4.465 4.470 0.000 0.000 0.249 19 S C 1.766 176.363 174.600 -0.005 0.000 0.983 19 S CA 1.052 59.245 58.200 -0.011 0.000 0.958 19 S CB -0.278 62.914 63.200 -0.014 0.000 0.750 19 S HN 0.749 nan 8.310 nan 0.000 0.527 20 A N 0.968 123.787 122.820 -0.002 0.000 1.909 20 A HA 0.157 4.477 4.320 0.000 0.000 0.209 20 A C 1.895 179.480 177.584 0.002 0.000 1.247 20 A CA 0.482 52.521 52.037 0.003 0.000 0.660 20 A CB -0.614 18.392 19.000 0.009 0.000 0.910 20 A HN 0.351 nan 8.150 nan 0.000 0.465 21 Q N 0.480 120.281 119.800 0.002 0.000 2.561 21 Q HA -0.109 4.231 4.340 0.000 0.000 0.217 21 Q C 1.634 177.633 176.000 -0.001 0.000 0.980 21 Q CA 1.748 57.551 55.803 0.001 0.000 0.927 21 Q CB -0.354 28.384 28.738 0.001 0.000 0.980 21 Q HN 0.720 nan 8.270 nan 0.000 0.525 22 K N -0.501 119.897 120.400 -0.003 0.000 2.056 22 K HA 0.022 4.342 4.320 0.000 0.000 0.205 22 K C 1.724 178.323 176.600 -0.002 0.000 1.035 22 K CA 0.818 57.103 56.287 -0.004 0.000 0.955 22 K CB -0.211 32.286 32.500 -0.006 0.000 0.769 22 K HN 0.259 nan 8.250 nan 0.000 0.447 23 I N 1.979 122.548 120.570 -0.002 0.000 2.530 23 I HA -0.229 3.941 4.170 0.000 0.000 0.257 23 I C 2.050 178.167 176.117 0.000 0.000 1.179 23 I CA 0.663 61.962 61.300 -0.001 0.000 1.440 23 I CB -0.059 37.940 38.000 -0.000 0.000 1.087 23 I HN 0.048 nan 8.210 nan 0.000 0.440 24 V N 0.504 120.419 119.914 0.001 0.000 2.453 24 V HA -0.174 3.946 4.120 0.000 0.000 0.247 24 V C 2.420 178.515 176.094 0.001 0.000 1.048 24 V CA 1.554 63.855 62.300 0.002 0.000 1.049 24 V CB -0.509 31.315 31.823 0.003 0.000 0.672 24 V HN 0.404 nan 8.190 nan 0.000 0.457 25 E N 0.981 121.181 120.200 0.000 0.000 2.051 25 E HA -0.011 4.339 4.350 0.000 0.000 0.189 25 E C 2.178 178.778 176.600 -0.000 0.000 0.979 25 E CA 1.295 57.695 56.400 -0.000 0.000 0.803 25 E CB -0.570 29.129 29.700 -0.001 0.000 0.761 25 E HN 0.514 nan 8.360 nan 0.000 0.451 26 A N 0.638 123.458 122.820 -0.001 0.000 2.263 26 A HA 0.191 4.511 4.320 0.000 0.000 0.205 26 A C 1.716 179.300 177.584 -0.001 0.000 1.226 26 A CA 1.305 53.342 52.037 -0.001 0.000 0.810 26 A CB -0.318 18.681 19.000 -0.002 0.000 0.784 26 A HN 0.218 nan 8.150 nan 0.000 0.486 27 A N -1.428 121.392 122.820 -0.000 0.000 2.150 27 A HA 0.278 4.598 4.320 0.000 0.000 0.191 27 A C 1.864 179.449 177.584 0.001 0.000 1.591 27 A CA 0.317 52.354 52.037 0.000 0.000 1.142 27 A CB 0.077 19.078 19.000 0.001 0.000 1.326 27 A HN 0.351 nan 8.150 nan 0.000 0.470 28 R N 0.881 121.382 120.500 0.001 0.000 2.066 28 R HA -0.096 4.244 4.340 0.000 0.000 0.232 28 R C 2.123 178.423 176.300 0.001 0.000 1.131 28 R CA 1.787 57.888 56.100 0.001 0.000 0.955 28 R CB -0.238 30.063 30.300 0.001 0.000 0.851 28 R HN 0.605 nan 8.270 nan 0.000 0.432 29 R N -0.027 120.473 120.500 0.000 0.000 2.297 29 R HA 0.077 4.417 4.340 0.000 0.000 0.197 29 R C 1.048 177.348 176.300 -0.000 0.000 0.943 29 R CA 1.225 57.325 56.100 0.000 0.000 1.038 29 R CB 0.280 30.580 30.300 -0.000 0.000 0.957 29 R HN 0.116 nan 8.270 nan 0.000 0.484 30 S N -1.175 114.525 115.700 -0.000 0.000 2.819 30 S HA 0.398 4.868 4.470 0.000 0.000 0.249 30 S C 0.360 174.960 174.600 -0.000 0.000 1.030 30 S CA -0.151 58.049 58.200 -0.000 0.000 1.052 30 S CB 1.332 64.531 63.200 -0.001 0.000 1.017 30 S HN 0.435 nan 8.310 nan 0.000 0.576 31 G N 0.577 109.377 108.800 0.000 0.000 2.619 31 G HA2 0.666 4.626 3.960 0.000 0.000 0.305 31 G HA3 0.666 4.626 3.960 0.000 0.000 0.305 31 G C -0.493 174.408 174.900 0.001 0.000 1.330 31 G CA -0.290 44.810 45.100 0.000 0.000 0.789 31 G HN 0.617 nan 8.290 nan 0.000 0.487 32 A N -0.446 122.375 122.820 0.001 0.000 2.552 32 A HA 0.289 4.609 4.320 0.000 0.000 0.241 32 A C 1.621 179.206 177.584 0.002 0.000 1.103 32 A CA 0.801 52.839 52.037 0.001 0.000 0.789 32 A CB 0.063 19.064 19.000 0.001 0.000 1.050 32 A HN 0.644 nan 8.150 nan 0.000 0.515 33 Q N -0.766 119.035 119.800 0.002 0.000 2.268 33 Q HA -0.091 4.249 4.340 0.000 0.000 0.210 33 Q C 0.280 176.282 176.000 0.002 0.000 0.988 33 Q CA 1.322 57.126 55.803 0.002 0.000 0.883 33 Q CB -0.881 27.858 28.738 0.002 0.000 0.911 33 Q HN 1.008 nan 8.270 nan 0.000 0.430 34 V N 0.208 120.123 119.914 0.002 0.000 3.511 34 V HA -0.217 3.903 4.120 0.000 0.000 0.502 34 V C 0.625 176.721 176.094 0.004 0.000 0.682 34 V CA 0.815 63.117 62.300 0.003 0.000 2.051 34 V CB -1.229 30.596 31.823 0.003 0.000 2.482 34 V HN 0.386 nan 8.190 nan 0.000 0.508 35 S N 4.009 119.712 115.700 0.004 0.000 2.954 35 S HA 0.377 4.847 4.470 0.000 0.000 0.234 35 S C 1.158 175.762 174.600 0.006 0.000 0.978 35 S CA 1.443 59.646 58.200 0.005 0.000 1.045 35 S CB -1.190 62.013 63.200 0.005 0.000 0.807 35 S HN 2.593 nan 8.310 nan 0.000 0.508 36 G N 2.442 111.246 108.800 0.006 0.000 2.915 36 G HA2 -0.230 3.730 3.960 0.000 0.000 0.291 36 G HA3 -0.230 3.730 3.960 0.000 0.000 0.291 36 G C -2.887 172.018 174.900 0.008 0.000 1.445 36 G CA -0.409 44.695 45.100 0.007 0.000 0.938 36 G HN 0.413 nan 8.290 nan 0.000 0.556 37 P HA 0.465 nan 4.420 nan 0.000 0.295 37 P C -0.026 177.283 177.300 0.015 0.000 1.354 37 P CA -0.351 62.756 63.100 0.013 0.000 0.814 37 P CB 0.416 32.124 31.700 0.013 0.000 0.935 38 I N 3.050 123.630 120.570 0.016 0.000 2.354 38 I HA 0.486 4.656 4.170 0.000 0.000 0.292 38 I C -2.461 173.671 176.117 0.025 0.000 0.989 38 I CA -3.388 57.923 61.300 0.018 0.000 1.188 38 I CB 2.156 40.165 38.000 0.015 0.000 1.342 38 I HN 0.056 nan 8.210 nan 0.000 0.457 39 P HA 0.279 nan 4.420 nan 0.000 0.279 39 P C -0.546 176.777 177.300 0.038 0.000 1.318 39 P CA -0.095 63.029 63.100 0.040 0.000 0.819 39 P CB 1.001 32.724 31.700 0.039 0.000 0.927 40 L N 6.394 127.643 121.223 0.042 0.000 2.417 40 L HA 0.288 4.628 4.340 0.000 0.000 0.268 40 L C -1.335 175.558 176.870 0.039 0.000 1.158 40 L CA -2.087 52.773 54.840 0.035 0.000 0.819 40 L CB 0.086 42.164 42.059 0.032 0.000 1.112 40 L HN 0.224 nan 8.230 nan 0.000 0.458 41 P HA -0.036 nan 4.420 nan 0.000 0.267 41 P C -0.560 176.751 177.300 0.019 0.000 1.195 41 P CA -0.047 63.065 63.100 0.021 0.000 0.773 41 P CB 0.267 31.973 31.700 0.009 0.000 0.837 42 T N 2.559 117.117 114.554 0.006 0.000 2.889 42 T HA 0.289 4.639 4.350 0.000 0.000 0.291 42 T C 0.455 175.125 174.700 -0.049 0.000 0.995 42 T CA -0.408 61.671 62.100 -0.034 0.000 1.092 42 T CB 0.675 69.487 68.868 -0.094 0.000 0.954 42 T HN 0.367 nan 8.240 nan 0.000 0.506 43 R N 2.345 122.812 120.500 -0.055 0.000 2.265 43 R HA 0.525 4.865 4.340 0.000 0.000 0.328 43 R C -1.384 174.876 176.300 -0.068 0.000 0.969 43 R CA -0.452 55.621 56.100 -0.044 0.000 0.832 43 R CB 0.442 30.734 30.300 -0.013 0.000 1.139 43 R HN 0.430 nan 8.270 nan 0.000 0.457 44 V N 5.320 125.189 119.914 -0.075 0.000 2.427 44 V HA 0.417 4.537 4.120 0.000 0.000 0.286 44 V C 0.073 176.108 176.094 -0.098 0.000 1.034 44 V CA -0.718 61.531 62.300 -0.086 0.000 0.893 44 V CB 1.418 33.193 31.823 -0.081 0.000 0.982 44 V HN 0.698 nan 8.190 nan 0.000 0.452 45 R N 4.784 125.223 120.500 -0.102 0.000 2.320 45 R HA 0.490 4.830 4.340 0.000 0.000 0.319 45 R C -0.333 175.782 176.300 -0.309 0.000 0.969 45 R CA -0.598 55.383 56.100 -0.199 0.000 0.857 45 R CB 0.751 30.971 30.300 -0.133 0.000 1.160 45 R HN 0.724 nan 8.270 nan 0.000 0.491 46 R N 3.387 123.651 120.500 -0.393 0.000 2.500 46 R HA 0.334 4.674 4.340 0.000 0.000 0.277 46 R C -0.936 174.977 176.300 -0.645 0.000 1.026 46 R CA -0.261 55.634 56.100 -0.341 0.000 1.058 46 R CB 0.952 31.096 30.300 -0.260 0.000 1.078 46 R HN 0.359 nan 8.270 nan 0.000 0.509 47 F N -0.048 119.922 119.950 0.033 0.000 2.553 47 F HA 0.266 4.793 4.527 0.000 0.000 0.335 47 F C -0.058 175.801 175.800 0.099 0.000 1.148 47 F CA -0.658 57.393 58.000 0.085 0.000 0.963 47 F CB 2.172 41.268 39.000 0.161 0.000 1.217 47 F HN 0.253 nan 8.300 nan 0.000 0.441 48 T N 3.556 118.219 114.554 0.181 0.000 2.771 48 T HA 0.651 5.001 4.350 0.000 0.000 0.281 48 T C -0.954 173.833 174.700 0.145 0.000 0.982 48 T CA -0.612 61.617 62.100 0.216 0.000 0.978 48 T CB 1.681 70.683 68.868 0.224 0.000 0.930 48 T HN 0.478 nan 8.240 nan 0.000 0.447 49 V N 4.452 124.415 119.914 0.082 0.000 3.049 49 V HA 0.589 4.709 4.120 0.000 0.000 0.309 49 V C -0.991 175.107 176.094 0.007 0.000 1.148 49 V CA -1.271 61.068 62.300 0.064 0.000 0.990 49 V CB 1.863 33.755 31.823 0.115 0.000 1.039 49 V HN 0.886 nan 8.190 nan 0.000 0.430 50 I N 5.871 126.453 120.570 0.020 0.000 2.598 50 I HA 0.255 4.425 4.170 0.000 0.000 0.284 50 I C 1.691 177.816 176.117 0.014 0.000 1.140 50 I CA 0.106 61.411 61.300 0.008 0.000 1.420 50 I CB 0.628 38.641 38.000 0.022 0.000 1.387 50 I HN 0.710 nan 8.210 nan 0.000 0.553 51 R N 4.255 124.749 120.500 -0.010 0.000 2.105 51 R HA -0.065 4.275 4.340 0.000 0.000 0.239 51 R C 1.053 177.374 176.300 0.034 0.000 1.135 51 R CA 1.013 57.111 56.100 -0.003 0.000 0.967 51 R CB -0.319 29.960 30.300 -0.034 0.000 0.861 51 R HN 0.807 nan 8.270 nan 0.000 0.442 52 G N 0.811 109.648 108.800 0.060 0.000 2.425 52 G HA2 0.230 4.190 3.960 0.000 0.000 0.302 52 G HA3 0.230 4.190 3.960 0.000 0.000 0.302 52 G C -1.639 173.343 174.900 0.137 0.000 1.159 52 G CA -1.177 43.990 45.100 0.111 0.000 0.865 52 G HN -0.025 nan 8.290 nan 0.000 0.515 53 P HA -0.002 nan 4.420 nan 0.000 0.223 53 P C -0.209 177.237 177.300 0.242 0.000 1.151 53 P CA 0.728 63.923 63.100 0.159 0.000 0.787 53 P CB 0.255 32.033 31.700 0.130 0.000 0.788 54 F N 1.050 121.040 119.950 0.066 0.000 2.574 54 F HA 0.383 4.910 4.527 0.000 0.000 0.313 54 F C 0.619 176.398 175.800 -0.034 0.000 1.130 54 F CA -1.020 56.991 58.000 0.018 0.000 0.936 54 F CB 1.452 40.456 39.000 0.006 0.000 1.219 54 F HN -0.087 nan 8.300 nan 0.000 0.445 55 K N 3.986 123.954 120.400 -0.720 0.000 2.235 55 K HA -0.341 3.979 4.320 0.000 0.000 0.171 55 K C -0.376 176.044 176.600 -0.301 0.000 1.512 55 K CA 1.389 57.269 56.287 -0.678 0.000 0.674 55 K CB -1.277 30.612 32.500 -1.018 0.000 0.602 55 K HN 1.011 nan 8.250 nan 0.000 0.948 56 H N -1.450 117.531 119.070 -0.150 0.000 2.791 56 H HA -0.094 4.462 4.556 -0.000 0.000 0.302 56 H C 0.827 176.112 175.328 -0.072 0.000 1.198 56 H CA 1.308 57.310 56.048 -0.076 0.000 1.145 56 H CB -1.395 28.346 29.762 -0.035 0.000 1.385 56 H HN 0.566 nan 8.280 nan 0.000 0.409 57 K N 1.311 121.698 120.400 -0.022 0.000 2.640 57 K HA -0.074 4.246 4.320 0.000 0.000 0.193 57 K C 0.741 177.332 176.600 -0.014 0.000 1.036 57 K CA 0.979 57.248 56.287 -0.028 0.000 0.962 57 K CB 0.202 32.666 32.500 -0.060 0.000 0.791 57 K HN 0.369 nan 8.250 nan 0.000 0.491 58 D N -1.341 119.060 120.400 0.002 0.000 2.440 58 D HA 0.077 4.717 4.640 0.000 0.000 0.216 58 D C 0.749 177.031 176.300 -0.030 0.000 1.150 58 D CA 0.336 54.328 54.000 -0.014 0.000 0.832 58 D CB 0.788 41.583 40.800 -0.008 0.000 0.992 58 D HN 0.309 nan 8.370 nan 0.000 0.502 59 S N -0.204 115.478 115.700 -0.030 0.000 2.431 59 S HA 0.119 4.589 4.470 0.000 0.000 0.210 59 S C 1.182 175.720 174.600 -0.103 0.000 1.013 59 S CA 0.069 58.232 58.200 -0.062 0.000 0.920 59 S CB 1.234 64.401 63.200 -0.055 0.000 0.882 59 S HN -0.061 nan 8.310 nan 0.000 0.567 60 R N 1.184 121.628 120.500 -0.093 0.000 4.067 60 R HA -0.148 4.192 4.340 0.000 0.000 0.192 60 R C -0.095 176.083 176.300 -0.205 0.000 0.282 60 R CA 1.698 57.716 56.100 -0.138 0.000 0.774 60 R CB -2.030 28.154 30.300 -0.193 0.000 0.987 60 R HN 0.922 nan 8.270 nan 0.000 0.563 61 E N 0.661 120.665 120.200 -0.325 0.000 7.533 61 E HA -0.108 4.242 4.350 0.000 0.000 0.371 61 E C -1.478 174.847 176.600 -0.458 0.000 0.627 61 E CA 0.537 56.698 56.400 -0.397 0.000 1.217 61 E CB -0.578 28.894 29.700 -0.380 0.000 0.935 61 E HN 0.559 nan 8.360 nan 0.000 0.262 62 H N 3.645 122.486 119.070 -0.383 0.000 2.472 62 H HA 0.625 5.181 4.556 0.000 0.000 0.335 62 H C -0.406 174.743 175.328 -0.298 0.000 1.136 62 H CA -0.516 55.355 56.048 -0.294 0.000 1.264 62 H CB 0.951 30.649 29.762 -0.106 0.000 1.486 62 H HN 0.231 nan 8.280 nan 0.000 0.517 63 F N 1.628 121.708 119.950 0.216 0.000 2.557 63 F HA 0.209 4.736 4.527 -0.000 0.000 0.316 63 F C -0.436 175.481 175.800 0.194 0.000 1.141 63 F CA -0.956 57.146 58.000 0.170 0.000 0.922 63 F CB 2.017 41.115 39.000 0.164 0.000 1.194 63 F HN 0.592 nan 8.300 nan 0.000 0.443 64 E N 2.824 123.216 120.200 0.321 0.000 2.256 64 E HA 0.649 4.999 4.350 0.000 0.000 0.267 64 E C -1.809 174.855 176.600 0.107 0.000 0.892 64 E CA -1.218 55.289 56.400 0.178 0.000 0.775 64 E CB 3.138 32.879 29.700 0.067 0.000 1.207 64 E HN 0.439 nan 8.360 nan 0.000 0.420 65 L N 2.579 123.840 121.223 0.063 0.000 2.366 65 L HA 0.365 4.705 4.340 0.000 0.000 0.266 65 L C -1.061 175.704 176.870 -0.175 0.000 1.010 65 L CA -0.515 54.245 54.840 -0.133 0.000 0.879 65 L CB 0.797 42.785 42.059 -0.119 0.000 1.228 65 L HN 0.535 nan 8.230 nan 0.000 0.439 66 R N 3.079 123.473 120.500 -0.176 0.000 2.196 66 R HA 0.416 4.756 4.340 0.000 0.000 0.340 66 R C -0.448 175.750 176.300 -0.169 0.000 1.043 66 R CA -0.450 55.529 56.100 -0.202 0.000 0.883 66 R CB 0.349 30.483 30.300 -0.276 0.000 1.078 66 R HN 0.464 nan 8.270 nan 0.000 0.462 67 T N 4.539 119.064 114.554 -0.048 0.000 2.794 67 T HA 0.121 4.471 4.350 0.000 0.000 0.304 67 T C 0.181 174.875 174.700 -0.009 0.000 0.973 67 T CA -0.405 61.783 62.100 0.147 0.000 0.972 67 T CB -0.119 68.870 68.868 0.201 0.000 0.952 67 T HN 0.351 nan 8.240 nan 0.000 0.509 68 H N 3.166 122.331 119.070 0.159 0.000 2.671 68 H HA 0.310 4.866 4.556 -0.000 0.000 0.372 68 H C 0.259 175.635 175.328 0.080 0.000 1.227 68 H CA -0.211 55.901 56.048 0.108 0.000 1.426 68 H CB 0.744 30.582 29.762 0.125 0.000 1.480 68 H HN 0.460 nan 8.280 nan 0.000 0.611 69 N N 1.406 120.215 118.700 0.182 0.000 2.260 69 N HA 0.266 5.006 4.740 0.000 0.000 0.293 69 N C -0.623 174.938 175.510 0.086 0.000 1.058 69 N CA -0.740 52.374 53.050 0.107 0.000 0.824 69 N CB 2.542 41.070 38.487 0.069 0.000 1.551 69 N HN 0.355 nan 8.380 nan 0.000 0.475 70 R N 1.209 121.746 120.500 0.062 0.000 2.561 70 R HA 0.482 4.822 4.340 0.000 0.000 0.297 70 R C -0.979 175.339 176.300 0.031 0.000 0.969 70 R CA -0.745 55.381 56.100 0.045 0.000 0.879 70 R CB 1.930 32.254 30.300 0.039 0.000 1.178 70 R HN 0.442 nan 8.270 nan 0.000 0.445 71 L N 3.398 124.636 121.223 0.026 0.000 2.356 71 L HA 0.607 4.947 4.340 0.000 0.000 0.277 71 L C -1.277 175.602 176.870 0.015 0.000 0.996 71 L CA -0.740 54.111 54.840 0.019 0.000 0.822 71 L CB 1.949 44.019 42.059 0.018 0.000 1.256 71 L HN 0.298 nan 8.230 nan 0.000 0.413 72 V N 4.185 124.106 119.914 0.012 0.000 2.808 72 V HA 0.560 4.680 4.120 0.000 0.000 0.308 72 V C -1.151 174.947 176.094 0.007 0.000 1.099 72 V CA -0.819 61.487 62.300 0.009 0.000 0.920 72 V CB 2.547 34.375 31.823 0.008 0.000 1.014 72 V HN 0.668 nan 8.190 nan 0.000 0.425 73 D N 3.516 123.920 120.400 0.006 0.000 2.646 73 D HA 0.581 5.221 4.640 0.000 0.000 0.245 73 D C -0.751 175.551 176.300 0.004 0.000 1.099 73 D CA -0.218 53.785 54.000 0.005 0.000 0.849 73 D CB 2.903 43.706 40.800 0.005 0.000 1.448 73 D HN 0.364 nan 8.370 nan 0.000 0.489 74 I N 2.982 123.554 120.570 0.003 0.000 2.371 74 I HA 0.194 4.364 4.170 0.000 0.000 0.282 74 I C 1.741 177.860 176.117 0.002 0.000 1.031 74 I CA -0.611 60.690 61.300 0.002 0.000 1.180 74 I CB 0.983 38.984 38.000 0.002 0.000 1.336 74 I HN 0.384 nan 8.210 nan 0.000 0.467 75 I N 1.867 122.438 120.570 0.002 0.000 3.315 75 I HA -0.096 4.074 4.170 0.000 0.000 0.311 75 I C -0.156 175.962 176.117 0.002 0.000 1.280 75 I CA 1.012 62.314 61.300 0.002 0.000 1.311 75 I CB -1.065 36.936 38.000 0.002 0.000 1.032 75 I HN 0.552 nan 8.210 nan 0.000 0.578 76 N N 1.093 119.794 118.700 0.001 0.000 2.635 76 N HA 0.188 4.928 4.740 0.000 0.000 0.260 76 N C -2.529 172.981 175.510 0.001 0.000 1.078 76 N CA -0.867 52.184 53.050 0.001 0.000 1.012 76 N CB 2.164 40.651 38.487 0.001 0.000 1.677 76 N HN -0.183 nan 8.380 nan 0.000 0.514 77 P HA -0.074 nan 4.420 nan 0.000 0.288 77 P C -0.438 176.862 177.300 0.000 0.000 1.448 77 P CA 0.042 63.142 63.100 0.000 0.000 0.764 77 P CB -0.344 31.356 31.700 0.000 0.000 1.472 78 N N 1.624 120.324 118.700 0.000 0.000 1.863 78 N HA -0.166 4.574 4.740 0.000 0.000 0.317 78 N C 1.394 176.904 175.510 -0.000 0.000 1.256 78 N CA 0.766 53.816 53.050 0.000 0.000 0.793 78 N CB 0.444 38.931 38.487 0.000 0.000 1.017 78 N HN 0.369 nan 8.380 nan 0.000 0.498 79 R N 2.233 122.733 120.500 -0.000 0.000 2.210 79 R HA -0.028 4.312 4.340 0.000 0.000 0.203 79 R C 1.615 177.914 176.300 -0.001 0.000 1.010 79 R CA 0.448 56.548 56.100 -0.000 0.000 1.008 79 R CB 0.047 30.347 30.300 -0.000 0.000 0.923 79 R HN 0.368 nan 8.270 nan 0.000 0.469 80 K N 0.919 121.319 120.400 -0.000 0.000 2.228 80 K HA 0.020 4.340 4.320 0.000 0.000 0.202 80 K C 1.608 178.207 176.600 -0.001 0.000 1.051 80 K CA 1.372 57.658 56.287 -0.001 0.000 0.960 80 K CB 0.013 32.513 32.500 -0.000 0.000 0.743 80 K HN -0.055 nan 8.250 nan 0.000 0.458 81 T N 1.123 115.676 114.554 -0.000 0.000 2.732 81 T HA -0.024 4.326 4.350 0.000 0.000 0.261 81 T C 1.676 176.375 174.700 -0.001 0.000 1.040 81 T CA 1.481 63.581 62.100 -0.001 0.000 1.145 81 T CB -0.246 68.622 68.868 -0.000 0.000 0.866 81 T HN 0.140 nan 8.240 nan 0.000 0.427 82 I N 1.179 121.748 120.570 -0.001 0.000 2.479 82 I HA -0.248 3.922 4.170 0.000 0.000 0.258 82 I C 2.374 178.490 176.117 -0.002 0.000 1.165 82 I CA 1.023 62.322 61.300 -0.002 0.000 1.422 82 I CB -0.494 37.505 38.000 -0.001 0.000 1.087 82 I HN 0.237 nan 8.210 nan 0.000 0.441 83 E N 1.069 121.268 120.200 -0.002 0.000 1.995 83 E HA -0.256 4.094 4.350 0.000 0.000 0.207 83 E C 2.104 178.703 176.600 -0.002 0.000 1.016 83 E CA 1.545 57.944 56.400 -0.002 0.000 0.865 83 E CB -0.413 29.286 29.700 -0.001 0.000 0.797 83 E HN 0.450 nan 8.360 nan 0.000 0.491 84 Q N 0.105 119.904 119.800 -0.002 0.000 2.029 84 Q HA -0.216 4.124 4.340 0.000 0.000 0.209 84 Q C 2.310 178.308 176.000 -0.003 0.000 0.999 84 Q CA 1.558 57.359 55.803 -0.002 0.000 0.857 84 Q CB -0.489 28.248 28.738 -0.002 0.000 0.926 84 Q HN 0.212 nan 8.270 nan 0.000 0.415 85 L N -0.590 120.631 121.223 -0.003 0.000 1.871 85 L HA -0.255 4.085 4.340 0.000 0.000 0.229 85 L C 2.027 178.895 176.870 -0.004 0.000 1.092 85 L CA 0.797 55.636 54.840 -0.003 0.000 0.815 85 L CB -0.606 41.452 42.059 -0.003 0.000 0.891 85 L HN 0.342 nan 8.230 nan 0.000 0.428 86 M N -0.900 118.698 119.600 -0.004 0.000 5.256 86 M HA -0.345 4.135 4.480 0.000 0.000 0.282 86 M C 0.511 176.808 176.300 -0.005 0.000 0.417 86 M CA 2.577 57.875 55.300 -0.004 0.000 1.044 86 M CB -1.620 30.978 32.600 -0.003 0.000 1.382 86 M HN 0.415 nan 8.290 nan 0.000 0.438 87 T N 0.931 115.482 114.554 -0.005 0.000 3.226 87 T HA 0.647 4.997 4.350 0.000 0.000 0.378 87 T C -0.071 174.626 174.700 -0.006 0.000 1.380 87 T CA -0.314 61.783 62.100 -0.006 0.000 1.396 87 T CB 0.169 69.034 68.868 -0.005 0.000 1.044 87 T HN 0.431 nan 8.240 nan 0.000 0.586 88 L N 2.226 123.445 121.223 -0.006 0.000 3.556 88 L HA 0.201 4.541 4.340 0.000 0.000 0.346 88 L C 0.090 176.956 176.870 -0.008 0.000 1.340 88 L CA -0.547 54.289 54.840 -0.007 0.000 0.962 88 L CB 0.543 42.598 42.059 -0.006 0.000 1.384 88 L HN 0.564 nan 8.230 nan 0.000 0.615 89 D N 0.597 120.992 120.400 -0.009 0.000 2.372 89 D HA 0.193 4.833 4.640 0.000 0.000 0.243 89 D C 0.564 176.857 176.300 -0.012 0.000 1.121 89 D CA -0.076 53.917 54.000 -0.011 0.000 0.898 89 D CB 2.530 43.322 40.800 -0.012 0.000 1.202 89 D HN 0.154 nan 8.370 nan 0.000 0.428 90 L N -0.592 120.623 121.223 -0.014 0.000 3.689 90 L HA 0.157 4.497 4.340 0.000 0.000 0.344 90 L C -2.001 174.858 176.870 -0.018 0.000 1.221 90 L CA -0.738 54.093 54.840 -0.015 0.000 1.171 90 L CB 0.574 42.626 42.059 -0.013 0.000 1.540 90 L HN 0.369 nan 8.230 nan 0.000 0.631 91 P HA 0.342 nan 4.420 nan 0.000 0.286 91 P C -0.090 177.193 177.300 -0.027 0.000 1.261 91 P CA -0.100 62.985 63.100 -0.024 0.000 0.821 91 P CB 2.381 34.065 31.700 -0.026 0.000 1.013 92 T N -0.271 114.266 114.554 -0.029 0.000 3.034 92 T HA 0.164 4.514 4.350 0.000 0.000 0.248 92 T C 1.210 175.885 174.700 -0.042 0.000 1.040 92 T CA 0.721 62.803 62.100 -0.030 0.000 1.107 92 T CB -0.077 68.778 68.868 -0.023 0.000 0.932 92 T HN 0.646 nan 8.240 nan 0.000 0.474 93 G N 1.631 110.404 108.800 -0.045 0.000 4.699 93 G HA2 0.541 4.501 3.960 0.000 0.000 0.308 93 G HA3 0.541 4.501 3.960 0.000 0.000 0.308 93 G C -0.762 174.087 174.900 -0.085 0.000 1.399 93 G CA -0.163 44.896 45.100 -0.069 0.000 1.221 93 G HN 0.263 nan 8.290 nan 0.000 0.596 94 V N -0.198 119.667 119.914 -0.082 0.000 2.932 94 V HA 0.467 4.587 4.120 0.000 0.000 0.307 94 V C -0.770 175.281 176.094 -0.072 0.000 1.147 94 V CA -0.988 61.270 62.300 -0.071 0.000 0.951 94 V CB 2.470 34.269 31.823 -0.040 0.000 1.031 94 V HN 0.488 nan 8.190 nan 0.000 0.426 95 E N 2.928 123.086 120.200 -0.070 0.000 2.221 95 E HA 0.777 5.127 4.350 0.000 0.000 0.268 95 E C -1.642 174.939 176.600 -0.033 0.000 0.933 95 E CA -0.693 55.673 56.400 -0.057 0.000 0.809 95 E CB 2.100 31.759 29.700 -0.068 0.000 1.190 95 E HN 0.617 nan 8.360 nan 0.000 0.406 96 I N 2.290 122.846 120.570 -0.024 0.000 2.582 96 I HA 0.328 4.498 4.170 0.000 0.000 0.292 96 I C -0.389 175.722 176.117 -0.010 0.000 1.066 96 I CA -0.902 60.390 61.300 -0.014 0.000 1.053 96 I CB 1.973 39.965 38.000 -0.013 0.000 1.241 96 I HN 0.347 nan 8.210 nan 0.000 0.421 97 E N 5.813 126.010 120.200 -0.005 0.000 2.212 97 E HA 0.682 5.032 4.350 0.000 0.000 0.270 97 E C -0.933 175.666 176.600 -0.001 0.000 0.956 97 E CA -0.638 55.760 56.400 -0.003 0.000 0.825 97 E CB 2.996 32.697 29.700 0.001 0.000 1.167 97 E HN 0.530 nan 8.360 nan 0.000 0.400 98 I N -1.229 119.340 120.570 -0.001 0.000 2.769 98 I HA 0.673 4.843 4.170 0.000 0.000 0.298 98 I C -0.311 175.806 176.117 0.000 0.000 1.128 98 I CA -0.889 60.411 61.300 -0.001 0.000 1.031 98 I CB 2.334 40.333 38.000 -0.002 0.000 1.235 98 I HN 0.105 nan 8.210 nan 0.000 0.423 99 K N 2.148 122.548 120.400 0.001 0.000 3.073 99 K HA 0.737 5.057 4.320 0.000 0.000 0.300 99 K C -1.431 175.170 176.600 0.001 0.000 1.082 99 K CA 0.091 56.378 56.287 0.001 0.000 0.803 99 K CB 1.705 34.206 32.500 0.002 0.000 1.488 99 K HN 1.114 nan 8.250 nan 0.000 0.372 100 T N -0.652 113.903 114.554 0.001 0.000 2.865 100 T HA 0.921 5.271 4.350 0.000 0.000 0.294 100 T C -0.224 174.477 174.700 0.002 0.000 1.119 100 T CA 0.029 62.130 62.100 0.002 0.000 1.007 100 T CB 1.216 70.085 68.868 0.001 0.000 1.225 100 T HN 1.007 nan 8.240 nan 0.000 0.515 101 V N 0.000 119.915 119.914 0.002 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