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 3bn4_1_B DATA FIRST_RESID 3 DATA SEQUENCE IAVGMIETLG FPAVVEAADS MVKAARVTLV GYEKIGSGRV TVIVRGDVSE DATA SEQUENCE VQASVTAGIE NIRRVNGGEV LSNHIIARPH ENLEYVLPIR Y 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 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 176.120 176.117 0.005 0.000 1.063 3 I CA 0.000 61.304 61.300 0.007 0.000 1.566 3 I CB 0.000 38.011 38.000 0.018 0.000 1.214 4 A N 4.726 127.546 122.820 -0.000 0.000 2.448 4 A HA 0.560 4.880 4.320 -0.000 0.000 0.239 4 A C -0.429 177.155 177.584 -0.001 0.000 1.080 4 A CA -0.027 52.006 52.037 -0.007 0.000 0.779 4 A CB 0.910 19.900 19.000 -0.018 0.000 1.026 4 A HN 0.600 nan 8.150 nan 0.000 0.499 5 V N 0.889 120.799 119.914 -0.006 0.000 2.656 5 V HA 0.770 4.890 4.120 -0.000 0.000 0.307 5 V C 0.276 176.363 176.094 -0.012 0.000 1.051 5 V CA 0.432 62.735 62.300 0.004 0.000 0.893 5 V CB 1.716 33.551 31.823 0.020 0.000 0.999 5 V HN 1.430 nan 8.190 nan 0.000 0.426 6 G N 5.831 114.630 108.800 -0.002 0.000 2.482 6 G HA2 0.766 4.726 3.960 -0.000 0.000 0.317 6 G HA3 0.766 4.726 3.960 -0.000 0.000 0.317 6 G C -1.292 173.619 174.900 0.020 0.000 1.241 6 G CA -0.792 44.304 45.100 -0.006 0.000 0.967 6 G HN 0.723 nan 8.290 nan 0.000 0.482 7 M N 1.317 120.936 119.600 0.032 0.000 2.322 7 M HA 0.441 4.921 4.480 -0.000 0.000 0.286 7 M C -1.325 175.004 176.300 0.049 0.000 1.111 7 M CA -0.329 55.001 55.300 0.050 0.000 0.941 7 M CB 2.970 35.614 32.600 0.073 0.000 1.671 7 M HN 0.280 nan 8.290 nan 0.000 0.470 8 I N 1.664 122.257 120.570 0.039 0.000 2.466 8 I HA 0.378 4.548 4.170 -0.000 0.000 0.289 8 I C -0.622 175.516 176.117 0.034 0.000 1.026 8 I CA -0.472 60.847 61.300 0.032 0.000 1.078 8 I CB 2.136 40.144 38.000 0.014 0.000 1.249 8 I HN 0.675 nan 8.210 nan 0.000 0.429 9 E N 5.319 125.540 120.200 0.035 0.000 2.151 9 E HA 0.519 4.869 4.350 -0.000 0.000 0.275 9 E C -0.860 175.757 176.600 0.028 0.000 0.936 9 E CA -0.457 55.965 56.400 0.037 0.000 0.777 9 E CB 1.458 31.181 29.700 0.037 0.000 1.108 9 E HN 0.675 nan 8.360 nan 0.000 0.401 10 T N 1.391 115.963 114.554 0.029 0.000 2.930 10 T HA 0.397 4.747 4.350 -0.000 0.000 0.290 10 T C -0.278 174.444 174.700 0.036 0.000 1.052 10 T CA -0.983 61.130 62.100 0.022 0.000 1.017 10 T CB 0.999 69.869 68.868 0.003 0.000 1.137 10 T HN 0.435 nan 8.240 nan 0.000 0.511 11 L N 2.050 123.291 121.223 0.031 0.000 2.261 11 L HA 0.581 4.921 4.340 -0.000 0.000 0.289 11 L C 0.558 177.456 176.870 0.046 0.000 1.059 11 L CA 0.571 55.435 54.840 0.040 0.000 0.816 11 L CB -0.150 41.926 42.059 0.029 0.000 1.191 11 L HN 1.349 nan 8.230 nan 0.000 0.431 12 G N 3.218 112.062 108.800 0.074 0.000 2.770 12 G HA2 -0.260 3.699 3.960 -0.000 0.000 0.686 12 G HA3 -0.260 3.699 3.960 -0.000 0.000 0.686 12 G C -0.597 174.376 174.900 0.122 0.000 1.180 12 G CA -0.178 44.979 45.100 0.094 0.000 0.767 12 G HN 0.615 nan 8.290 nan 0.000 0.646 13 F N 3.302 123.261 119.950 0.015 0.000 2.187 13 F HA 0.200 4.727 4.527 0.000 0.000 0.295 13 F C 0.229 176.020 175.800 -0.015 0.000 1.091 13 F CA 1.765 59.768 58.000 0.005 0.000 1.308 13 F CB -0.438 38.565 39.000 0.005 0.000 1.030 13 F HN 0.375 nan 8.300 nan 0.000 0.487 14 P HA -0.191 nan 4.420 nan 0.000 0.216 14 P C 1.524 178.709 177.300 -0.190 0.000 1.150 14 P CA 2.367 65.390 63.100 -0.128 0.000 0.837 14 P CB -0.337 31.359 31.700 -0.006 0.000 0.786 15 A N -0.819 121.927 122.820 -0.123 0.000 1.969 15 A HA -0.131 4.189 4.320 -0.000 0.000 0.218 15 A C 2.408 179.903 177.584 -0.148 0.000 1.169 15 A CA 1.445 53.420 52.037 -0.103 0.000 0.635 15 A CB -1.615 17.355 19.000 -0.049 0.000 0.810 15 A HN 0.094 nan 8.150 nan 0.000 0.445 16 V N -0.164 119.620 119.914 -0.216 0.000 2.515 16 V HA -0.186 3.934 4.120 -0.000 0.000 0.250 16 V C 2.529 178.433 176.094 -0.316 0.000 1.058 16 V CA 1.947 64.109 62.300 -0.229 0.000 1.064 16 V CB -0.218 31.494 31.823 -0.185 0.000 0.675 16 V HN 0.394 nan 8.190 nan 0.000 0.461 17 V N -0.109 119.519 119.914 -0.477 0.000 2.358 17 V HA -0.222 3.898 4.120 -0.000 0.000 0.246 17 V C 2.465 178.431 176.094 -0.212 0.000 1.047 17 V CA 2.180 64.244 62.300 -0.394 0.000 1.035 17 V CB -0.700 30.855 31.823 -0.446 0.000 0.658 17 V HN 0.624 nan 8.190 nan 0.000 0.452 18 E N 1.154 121.252 120.200 -0.171 0.000 2.051 18 E HA -0.172 4.178 4.350 -0.000 0.000 0.192 18 E C 2.162 178.710 176.600 -0.086 0.000 0.991 18 E CA 1.751 58.087 56.400 -0.106 0.000 0.799 18 E CB -0.662 28.987 29.700 -0.084 0.000 0.748 18 E HN 0.450 nan 8.360 nan 0.000 0.449 19 A N 1.135 123.902 122.820 -0.087 0.000 1.884 19 A HA -0.233 4.087 4.320 -0.000 0.000 0.219 19 A C 2.519 180.068 177.584 -0.059 0.000 1.197 19 A CA 3.013 55.013 52.037 -0.062 0.000 0.637 19 A CB -1.409 17.560 19.000 -0.053 0.000 0.827 19 A HN 0.443 nan 8.150 nan 0.000 0.450 20 A N -0.520 122.252 122.820 -0.080 0.000 1.877 20 A HA -0.210 4.110 4.320 -0.000 0.000 0.216 20 A C 1.877 179.428 177.584 -0.055 0.000 1.186 20 A CA 2.308 54.306 52.037 -0.065 0.000 0.620 20 A CB -0.847 18.099 19.000 -0.091 0.000 0.822 20 A HN 0.580 nan 8.150 nan 0.000 0.443 21 D N -0.675 119.684 120.400 -0.067 0.000 2.092 21 D HA -0.111 4.529 4.640 -0.000 0.000 0.193 21 D C 2.189 178.466 176.300 -0.039 0.000 0.994 21 D CA 1.801 55.769 54.000 -0.053 0.000 0.828 21 D CB -0.102 40.663 40.800 -0.059 0.000 0.963 21 D HN 0.321 nan 8.370 nan 0.000 0.450 22 S N -0.782 114.894 115.700 -0.040 0.000 2.370 22 S HA -0.178 4.292 4.470 -0.000 0.000 0.226 22 S C 2.031 176.616 174.600 -0.025 0.000 1.033 22 S CA 1.162 59.344 58.200 -0.030 0.000 1.011 22 S CB -0.265 62.917 63.200 -0.030 0.000 0.852 22 S HN 0.321 nan 8.310 nan 0.000 0.457 23 M N 0.901 120.486 119.600 -0.025 0.000 2.067 23 M HA -0.115 4.365 4.480 -0.000 0.000 0.260 23 M C 2.269 178.559 176.300 -0.017 0.000 1.069 23 M CA 1.532 56.821 55.300 -0.019 0.000 1.117 23 M CB -0.742 31.848 32.600 -0.016 0.000 1.334 23 M HN 0.372 nan 8.290 nan 0.000 0.407 24 V N -2.089 117.814 119.914 -0.019 0.000 2.759 24 V HA -0.162 3.958 4.120 -0.000 0.000 0.256 24 V C 1.810 177.893 176.094 -0.017 0.000 1.080 24 V CA 1.563 63.853 62.300 -0.017 0.000 1.101 24 V CB -0.952 30.860 31.823 -0.019 0.000 0.698 24 V HN 0.411 nan 8.190 nan 0.000 0.477 25 K N 0.927 121.315 120.400 -0.019 0.000 2.186 25 K HA 0.319 4.639 4.320 -0.000 0.000 0.202 25 K C 2.284 178.875 176.600 -0.015 0.000 1.052 25 K CA 1.066 57.342 56.287 -0.017 0.000 0.965 25 K CB -0.218 32.270 32.500 -0.019 0.000 0.746 25 K HN 0.537 nan 8.250 nan 0.000 0.457 26 A N 1.029 123.841 122.820 -0.015 0.000 2.067 26 A HA 0.264 4.583 4.320 -0.000 0.000 0.217 26 A C 0.813 178.391 177.584 -0.011 0.000 1.156 26 A CA 1.060 53.089 52.037 -0.013 0.000 0.683 26 A CB 0.055 19.047 19.000 -0.013 0.000 0.808 26 A HN 0.273 nan 8.150 nan 0.000 0.455 27 A N -1.346 121.467 122.820 -0.011 0.000 2.536 27 A HA 0.635 4.955 4.320 -0.000 0.000 0.293 27 A C -0.941 176.637 177.584 -0.010 0.000 1.119 27 A CA -0.942 51.089 52.037 -0.010 0.000 0.654 27 A CB 0.319 19.313 19.000 -0.010 0.000 1.291 27 A HN 0.199 nan 8.150 nan 0.000 0.439 28 R N 0.483 120.978 120.500 -0.009 0.000 3.266 28 R HA 0.422 4.762 4.340 -0.000 0.000 0.224 28 R C -0.214 176.082 176.300 -0.007 0.000 1.525 28 R CA 0.066 56.161 56.100 -0.009 0.000 1.364 28 R CB -0.329 29.966 30.300 -0.008 0.000 1.276 28 R HN 0.719 nan 8.270 nan 0.000 0.660 29 V N -2.268 117.642 119.914 -0.008 0.000 3.001 29 V HA 0.629 4.749 4.120 -0.000 0.000 0.314 29 V C -0.107 175.983 176.094 -0.006 0.000 1.099 29 V CA -0.833 61.464 62.300 -0.005 0.000 0.989 29 V CB 2.390 34.211 31.823 -0.004 0.000 1.040 29 V HN 0.253 nan 8.190 nan 0.000 0.434 30 T N 4.166 118.719 114.554 -0.002 0.000 2.794 30 T HA 0.564 4.914 4.350 -0.000 0.000 0.280 30 T C -0.463 174.241 174.700 0.006 0.000 0.987 30 T CA -0.194 61.903 62.100 -0.004 0.000 0.993 30 T CB 1.249 70.110 68.868 -0.011 0.000 0.939 30 T HN 0.872 nan 8.240 nan 0.000 0.449 31 L N 5.629 126.855 121.223 0.005 0.000 2.418 31 L HA 0.294 4.634 4.340 -0.000 0.000 0.274 31 L C 0.954 177.842 176.870 0.029 0.000 1.135 31 L CA 0.381 55.231 54.840 0.018 0.000 0.870 31 L CB 0.434 42.498 42.059 0.010 0.000 1.154 31 L HN 0.593 nan 8.230 nan 0.000 0.462 32 V N 2.020 121.963 119.914 0.048 0.000 3.645 32 V HA 0.758 4.878 4.120 -0.000 0.000 0.275 32 V C 0.629 176.772 176.094 0.081 0.000 1.356 32 V CA 0.523 62.859 62.300 0.060 0.000 1.051 32 V CB -0.278 31.587 31.823 0.071 0.000 0.828 32 V HN 0.901 nan 8.190 nan 0.000 0.441 33 G N -0.004 108.856 108.800 0.100 0.000 2.547 33 G HA2 0.567 4.527 3.960 -0.000 0.000 0.291 33 G HA3 0.567 4.527 3.960 -0.000 0.000 0.291 33 G C -1.978 173.049 174.900 0.212 0.000 1.471 33 G CA -0.231 44.950 45.100 0.136 0.000 0.798 33 G HN 0.952 nan 8.290 nan 0.000 0.504 34 Y N -0.630 119.697 120.300 0.045 0.000 2.433 34 Y HA 0.829 5.379 4.550 -0.000 0.000 0.337 34 Y C -1.097 174.838 175.900 0.059 0.000 1.026 34 Y CA -1.291 56.843 58.100 0.057 0.000 1.037 34 Y CB 2.548 41.058 38.460 0.084 0.000 1.245 34 Y HN 0.645 nan 8.280 nan 0.000 0.443 35 E N 3.530 123.723 120.200 -0.012 0.000 2.210 35 E HA 0.474 4.824 4.350 -0.000 0.000 0.266 35 E C -1.838 174.745 176.600 -0.027 0.000 0.883 35 E CA -0.824 55.520 56.400 -0.092 0.000 0.761 35 E CB 1.530 31.217 29.700 -0.022 0.000 1.156 35 E HN 0.674 nan 8.360 nan 0.000 0.412 36 K N 4.527 124.883 120.400 -0.073 0.000 2.206 36 K HA 0.458 4.778 4.320 -0.000 0.000 0.264 36 K C 0.351 176.946 176.600 -0.009 0.000 0.967 36 K CA -0.374 55.912 56.287 -0.002 0.000 0.844 36 K CB 1.465 33.963 32.500 -0.002 0.000 1.099 36 K HN 0.643 nan 8.250 nan 0.000 0.441 37 I N -1.551 119.026 120.570 0.013 0.000 4.102 37 I HA 0.390 4.560 4.170 -0.000 0.000 0.325 37 I C 0.344 176.467 176.117 0.011 0.000 1.471 37 I CA -0.428 60.876 61.300 0.006 0.000 1.133 37 I CB 0.630 38.635 38.000 0.009 0.000 1.184 37 I HN 0.749 nan 8.210 nan 0.000 0.451 38 G N 0.843 109.654 108.800 0.017 0.000 2.712 38 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.683 38 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.683 38 G C 0.166 175.079 174.900 0.022 0.000 1.320 38 G CA -0.367 44.743 45.100 0.017 0.000 0.847 38 G HN 0.543 nan 8.290 nan 0.000 0.553 39 S N -1.289 114.423 115.700 0.020 0.000 3.521 39 S HA 0.070 4.540 4.470 -0.000 0.000 0.328 39 S C 2.762 177.381 174.600 0.030 0.000 1.165 39 S CA 2.304 60.517 58.200 0.021 0.000 0.941 39 S CB -1.308 61.902 63.200 0.017 0.000 0.951 39 S HN 2.938 nan 8.310 nan 0.000 0.539 40 G N -0.030 108.794 108.800 0.039 0.000 2.168 40 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.263 40 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.263 40 G C -0.117 174.822 174.900 0.066 0.000 0.977 40 G CA 0.654 45.786 45.100 0.055 0.000 0.659 40 G HN 0.736 nan 8.290 nan 0.000 0.533 41 R N -0.119 120.415 120.500 0.057 0.000 2.254 41 R HA 0.574 4.914 4.340 -0.000 0.000 0.318 41 R C 0.057 176.404 176.300 0.079 0.000 1.031 41 R CA 0.005 56.140 56.100 0.058 0.000 0.905 41 R CB 1.851 32.174 30.300 0.040 0.000 1.050 41 R HN 0.603 nan 8.270 nan 0.000 0.456 42 V N -0.889 119.083 119.914 0.096 0.000 2.808 42 V HA 0.603 4.723 4.120 -0.000 0.000 0.308 42 V C -0.492 175.669 176.094 0.112 0.000 1.099 42 V CA -0.773 61.610 62.300 0.138 0.000 0.920 42 V CB 2.217 34.180 31.823 0.233 0.000 1.014 42 V HN 0.652 nan 8.190 nan 0.000 0.425 43 T N 3.546 118.171 114.554 0.119 0.000 2.841 43 T HA 0.738 5.087 4.350 -0.000 0.000 0.283 43 T C -0.240 174.533 174.700 0.123 0.000 1.000 43 T CA -0.502 61.653 62.100 0.092 0.000 0.977 43 T CB 1.709 70.617 68.868 0.068 0.000 0.979 43 T HN 1.318 nan 8.240 nan 0.000 0.446 44 V N 1.038 121.004 119.914 0.086 0.000 2.547 44 V HA 0.796 4.916 4.120 -0.000 0.000 0.299 44 V C -0.685 175.447 176.094 0.064 0.000 1.040 44 V CA -1.025 61.327 62.300 0.088 0.000 0.913 44 V CB 1.100 32.946 31.823 0.039 0.000 0.992 44 V HN 0.815 nan 8.190 nan 0.000 0.449 45 I N 4.581 125.192 120.570 0.069 0.000 2.436 45 I HA 0.700 4.870 4.170 -0.000 0.000 0.289 45 I C -0.143 176.000 176.117 0.043 0.000 1.010 45 I CA -0.842 60.489 61.300 0.053 0.000 1.098 45 I CB 2.005 40.039 38.000 0.056 0.000 1.266 45 I HN 0.756 nan 8.210 nan 0.000 0.434 46 V N 3.213 123.145 119.914 0.030 0.000 3.019 46 V HA 0.779 4.899 4.120 -0.000 0.000 0.317 46 V C -0.570 175.537 176.094 0.022 0.000 1.094 46 V CA -0.734 61.580 62.300 0.023 0.000 1.000 46 V CB 2.145 33.974 31.823 0.011 0.000 1.060 46 V HN 0.650 nan 8.190 nan 0.000 0.443 47 R N 0.985 121.499 120.500 0.023 0.000 2.807 47 R HA 0.947 5.287 4.340 -0.000 0.000 0.276 47 R C 0.014 176.323 176.300 0.015 0.000 0.979 47 R CA 0.005 56.119 56.100 0.023 0.000 0.928 47 R CB 1.658 31.983 30.300 0.042 0.000 1.191 47 R HN 1.572 nan 8.270 nan 0.000 0.471 48 G N 0.727 109.534 108.800 0.011 0.000 2.324 48 G HA2 0.109 4.068 3.960 -0.000 0.000 0.293 48 G HA3 0.109 4.068 3.960 -0.000 0.000 0.293 48 G C -1.727 173.174 174.900 0.002 0.000 1.297 48 G CA -0.928 44.176 45.100 0.006 0.000 0.853 48 G HN 0.363 nan 8.290 nan 0.000 0.535 49 D N -0.617 119.783 120.400 -0.001 0.000 2.399 49 D HA 0.288 4.928 4.640 -0.000 0.000 0.241 49 D C 1.620 177.915 176.300 -0.008 0.000 1.133 49 D CA 0.291 54.289 54.000 -0.004 0.000 0.890 49 D CB 2.028 42.826 40.800 -0.003 0.000 1.201 49 D HN 0.440 nan 8.370 nan 0.000 0.432 50 V N 2.450 122.358 119.914 -0.011 0.000 2.332 50 V HA -0.271 3.849 4.120 -0.000 0.000 0.248 50 V C 1.926 178.010 176.094 -0.018 0.000 1.055 50 V CA 2.722 65.012 62.300 -0.018 0.000 1.038 50 V CB -0.487 31.324 31.823 -0.019 0.000 0.651 50 V HN 0.721 nan 8.190 nan 0.000 0.450 51 S N -0.717 114.975 115.700 -0.013 0.000 2.368 51 S HA -0.192 4.278 4.470 -0.000 0.000 0.225 51 S C 1.849 176.442 174.600 -0.012 0.000 1.030 51 S CA 1.328 59.521 58.200 -0.012 0.000 0.999 51 S CB -0.581 62.613 63.200 -0.009 0.000 0.844 51 S HN 0.703 nan 8.310 nan 0.000 0.459 52 E N 1.382 121.575 120.200 -0.010 0.000 2.051 52 E HA -0.032 4.318 4.350 -0.000 0.000 0.192 52 E C 2.424 179.017 176.600 -0.012 0.000 0.991 52 E CA 1.095 57.489 56.400 -0.010 0.000 0.799 52 E CB -0.922 28.774 29.700 -0.008 0.000 0.748 52 E HN 0.456 nan 8.360 nan 0.000 0.449 53 V N 1.562 121.468 119.914 -0.013 0.000 2.407 53 V HA -0.266 3.854 4.120 -0.000 0.000 0.248 53 V C 2.566 178.648 176.094 -0.020 0.000 1.055 53 V CA 1.952 64.242 62.300 -0.016 0.000 1.049 53 V CB -0.494 31.317 31.823 -0.019 0.000 0.662 53 V HN 0.211 nan 8.190 nan 0.000 0.455 54 Q N 0.599 120.386 119.800 -0.023 0.000 2.119 54 Q HA -0.111 4.229 4.340 -0.000 0.000 0.201 54 Q C 2.097 178.087 176.000 -0.016 0.000 0.972 54 Q CA 2.147 57.937 55.803 -0.023 0.000 0.847 54 Q CB -0.564 28.161 28.738 -0.023 0.000 0.903 54 Q HN 0.585 nan 8.270 nan 0.000 0.433 55 A N -0.103 122.709 122.820 -0.014 0.000 1.898 55 A HA -0.163 4.157 4.320 -0.000 0.000 0.216 55 A C 2.289 179.866 177.584 -0.011 0.000 1.181 55 A CA 2.056 54.086 52.037 -0.011 0.000 0.620 55 A CB -1.095 17.899 19.000 -0.010 0.000 0.819 55 A HN 0.598 nan 8.150 nan 0.000 0.442 56 S N -0.338 115.355 115.700 -0.012 0.000 2.356 56 S HA -0.132 4.338 4.470 -0.000 0.000 0.223 56 S C 1.795 176.389 174.600 -0.011 0.000 1.032 56 S CA 1.588 59.781 58.200 -0.012 0.000 1.005 56 S CB -0.961 62.233 63.200 -0.011 0.000 0.867 56 S HN 0.248 nan 8.310 nan 0.000 0.449 57 V N 3.015 122.923 119.914 -0.011 0.000 2.358 57 V HA -0.155 3.965 4.120 -0.000 0.000 0.246 57 V C 3.247 179.337 176.094 -0.006 0.000 1.047 57 V CA 2.149 64.444 62.300 -0.008 0.000 1.035 57 V CB -1.668 30.149 31.823 -0.010 0.000 0.658 57 V HN 0.897 nan 8.190 nan 0.000 0.452 58 T N -0.892 113.658 114.554 -0.007 0.000 2.788 58 T HA -0.167 4.183 4.350 -0.000 0.000 0.268 58 T C 1.893 176.589 174.700 -0.007 0.000 1.044 58 T CA 1.591 63.688 62.100 -0.006 0.000 1.139 58 T CB -0.476 68.388 68.868 -0.006 0.000 0.867 58 T HN 0.460 nan 8.240 nan 0.000 0.454 59 A N 1.765 124.579 122.820 -0.009 0.000 1.898 59 A HA 0.307 4.627 4.320 -0.000 0.000 0.216 59 A C 2.736 180.312 177.584 -0.014 0.000 1.181 59 A CA 1.544 53.575 52.037 -0.011 0.000 0.620 59 A CB -1.604 17.388 19.000 -0.013 0.000 0.819 59 A HN 0.616 nan 8.150 nan 0.000 0.442 60 G N 0.345 109.137 108.800 -0.014 0.000 2.459 60 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.217 60 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.217 60 G C 1.509 176.401 174.900 -0.014 0.000 1.183 60 G CA 1.239 46.329 45.100 -0.017 0.000 0.776 60 G HN 0.467 nan 8.290 nan 0.000 0.552 61 I N 0.342 120.907 120.570 -0.008 0.000 2.264 61 I HA -0.158 4.012 4.170 -0.000 0.000 0.248 61 I C 2.694 178.807 176.117 -0.007 0.000 1.111 61 I CA 1.418 62.715 61.300 -0.005 0.000 1.382 61 I CB -0.174 37.827 38.000 0.001 0.000 1.060 61 I HN 0.254 nan 8.210 nan 0.000 0.418 62 E N 0.640 120.836 120.200 -0.008 0.000 2.072 62 E HA -0.181 4.169 4.350 -0.000 0.000 0.190 62 E C 1.790 178.383 176.600 -0.011 0.000 0.982 62 E CA 1.027 57.422 56.400 -0.008 0.000 0.803 62 E CB 0.112 29.807 29.700 -0.008 0.000 0.755 62 E HN 0.411 nan 8.360 nan 0.000 0.453 63 N N 0.400 119.091 118.700 -0.015 0.000 2.396 63 N HA -0.063 4.677 4.740 -0.000 0.000 0.180 63 N C 1.533 177.030 175.510 -0.022 0.000 1.028 63 N CA 0.533 53.572 53.050 -0.019 0.000 0.893 63 N CB -0.034 38.440 38.487 -0.023 0.000 0.967 63 N HN 0.183 nan 8.380 nan 0.000 0.440 64 I N 0.849 121.406 120.570 -0.022 0.000 2.530 64 I HA -0.226 3.944 4.170 -0.000 0.000 0.257 64 I C 1.601 177.707 176.117 -0.018 0.000 1.179 64 I CA 0.899 62.184 61.300 -0.024 0.000 1.440 64 I CB -0.033 37.954 38.000 -0.022 0.000 1.087 64 I HN 0.119 nan 8.210 nan 0.000 0.440 65 R N 0.950 121.442 120.500 -0.014 0.000 2.316 65 R HA -0.062 4.278 4.340 -0.000 0.000 0.202 65 R C 1.351 177.645 176.300 -0.010 0.000 1.029 65 R CA 0.510 56.604 56.100 -0.010 0.000 1.018 65 R CB -0.225 30.070 30.300 -0.007 0.000 0.888 65 R HN 0.503 nan 8.270 nan 0.000 0.471 66 R N -0.185 120.307 120.500 -0.013 0.000 2.552 66 R HA 0.231 4.571 4.340 -0.000 0.000 0.314 66 R C -0.455 175.836 176.300 -0.015 0.000 1.041 66 R CA -0.214 55.878 56.100 -0.013 0.000 1.076 66 R CB 0.458 30.750 30.300 -0.013 0.000 1.290 66 R HN -0.146 nan 8.270 nan 0.000 0.563 67 V N 2.634 122.538 119.914 -0.017 0.000 2.383 67 V HA 0.109 4.229 4.120 -0.000 0.000 0.275 67 V C -0.205 175.883 176.094 -0.009 0.000 1.036 67 V CA -0.963 61.327 62.300 -0.017 0.000 0.889 67 V CB 1.218 33.026 31.823 -0.026 0.000 0.985 67 V HN 0.330 nan 8.190 nan 0.000 0.459 68 N N 4.376 123.073 118.700 -0.006 0.000 2.417 68 N HA 0.155 4.895 4.740 -0.000 0.000 0.272 68 N C 1.234 176.745 175.510 0.002 0.000 1.304 68 N CA 1.192 54.242 53.050 -0.001 0.000 0.906 68 N CB 0.892 39.380 38.487 0.001 0.000 1.135 68 N HN 1.128 nan 8.380 nan 0.000 0.483 69 G N 1.007 109.809 108.800 0.003 0.000 2.157 69 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.248 69 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.248 69 G C 0.516 175.420 174.900 0.006 0.000 0.979 69 G CA -0.014 45.091 45.100 0.007 0.000 0.650 69 G HN 0.837 nan 8.290 nan 0.000 0.529 70 G N -0.434 108.366 108.800 -0.000 0.000 2.432 70 G HA2 0.547 4.507 3.960 -0.000 0.000 0.257 70 G HA3 0.547 4.507 3.960 -0.000 0.000 0.257 70 G C -0.311 174.589 174.900 -0.001 0.000 1.238 70 G CA 0.541 45.639 45.100 -0.004 0.000 0.838 70 G HN 0.637 nan 8.290 nan 0.000 0.547 71 E N 0.990 121.191 120.200 0.001 0.000 2.321 71 E HA 0.362 4.712 4.350 -0.000 0.000 0.281 71 E C -1.311 175.291 176.600 0.005 0.000 0.910 71 E CA -0.661 55.741 56.400 0.004 0.000 0.770 71 E CB 2.343 32.048 29.700 0.008 0.000 1.225 71 E HN 0.295 nan 8.360 nan 0.000 0.417 72 V N 5.907 125.824 119.914 0.004 0.000 2.509 72 V HA 0.201 4.321 4.120 -0.000 0.000 0.284 72 V C 0.997 177.098 176.094 0.012 0.000 1.047 72 V CA -0.063 62.242 62.300 0.008 0.000 0.952 72 V CB 1.327 33.154 31.823 0.007 0.000 0.988 72 V HN 0.787 nan 8.190 nan 0.000 0.469 73 L N 2.681 123.913 121.223 0.015 0.000 2.362 73 L HA 0.320 4.660 4.340 -0.000 0.000 0.204 73 L C 0.951 177.830 176.870 0.016 0.000 1.060 73 L CA 0.697 55.547 54.840 0.015 0.000 0.827 73 L CB 0.543 42.613 42.059 0.018 0.000 1.027 73 L HN 0.698 nan 8.230 nan 0.000 0.474 74 S N -0.372 115.340 115.700 0.021 0.000 2.596 74 S HA 0.552 5.022 4.470 -0.000 0.000 0.270 74 S C -1.926 172.697 174.600 0.039 0.000 1.155 74 S CA -0.792 57.423 58.200 0.025 0.000 0.827 74 S CB 1.648 64.859 63.200 0.018 0.000 1.130 74 S HN 0.391 nan 8.310 nan 0.000 0.467 75 N N 1.266 120.001 118.700 0.058 0.000 2.859 75 N HA 0.454 5.194 4.740 -0.000 0.000 0.250 75 N C -1.741 173.867 175.510 0.164 0.000 1.341 75 N CA -0.507 52.593 53.050 0.083 0.000 0.881 75 N CB 1.612 40.132 38.487 0.054 0.000 1.516 75 N HN 0.719 nan 8.380 nan 0.000 0.503 76 H N -0.553 118.523 119.070 0.009 0.000 3.043 76 H HA 0.617 5.173 4.556 -0.000 0.000 0.317 76 H C -1.667 173.668 175.328 0.011 0.000 1.321 76 H CA -0.337 55.717 56.048 0.010 0.000 1.243 76 H CB 1.277 31.045 29.762 0.011 0.000 1.924 76 H HN 0.645 nan 8.280 nan 0.000 0.527 77 I N 4.361 124.581 120.570 -0.583 0.000 2.582 77 I HA 0.403 4.573 4.170 -0.000 0.000 0.292 77 I C -0.604 175.206 176.117 -0.511 0.000 1.066 77 I CA -0.729 60.347 61.300 -0.374 0.000 1.053 77 I CB 2.052 39.925 38.000 -0.211 0.000 1.241 77 I HN 0.383 nan 8.210 nan 0.000 0.421 78 I N 4.548 124.988 120.570 -0.217 0.000 2.410 78 I HA 0.351 4.521 4.170 -0.000 0.000 0.286 78 I C 1.023 177.108 176.117 -0.053 0.000 1.009 78 I CA -0.223 61.015 61.300 -0.104 0.000 1.111 78 I CB 2.044 40.050 38.000 0.010 0.000 1.262 78 I HN 0.745 nan 8.210 nan 0.000 0.443 79 A N 6.226 129.019 122.820 -0.045 0.000 1.902 79 A HA 0.025 4.345 4.320 -0.000 0.000 0.217 79 A C 1.205 178.783 177.584 -0.009 0.000 1.181 79 A CA 1.307 53.328 52.037 -0.027 0.000 0.623 79 A CB -0.036 18.951 19.000 -0.021 0.000 0.818 79 A HN 0.722 nan 8.150 nan 0.000 0.443 80 R N 0.004 120.507 120.500 0.004 0.000 2.734 80 R HA 0.276 4.616 4.340 -0.000 0.000 0.268 80 R C -2.953 173.365 176.300 0.029 0.000 1.785 80 R CA -1.394 54.712 56.100 0.010 0.000 1.461 80 R CB 1.272 31.576 30.300 0.006 0.000 1.308 80 R HN 0.303 nan 8.270 nan 0.000 0.586 81 P HA -0.026 nan 4.420 nan 0.000 0.271 81 P C -0.591 176.763 177.300 0.089 0.000 1.218 81 P CA -0.143 62.999 63.100 0.070 0.000 0.780 81 P CB 0.745 32.480 31.700 0.057 0.000 0.901 82 H N 2.029 121.116 119.070 0.027 0.000 2.790 82 H HA 0.013 4.569 4.556 -0.000 0.000 0.358 82 H C 0.829 176.182 175.328 0.042 0.000 1.103 82 H CA 0.430 56.497 56.048 0.031 0.000 1.426 82 H CB 0.966 30.747 29.762 0.031 0.000 1.424 82 H HN 0.372 nan 8.280 nan 0.000 0.599 83 E N 2.675 122.860 120.200 -0.026 0.000 2.204 83 E HA -0.188 4.162 4.350 -0.000 0.000 0.195 83 E C 1.845 178.625 176.600 0.301 0.000 0.990 83 E CA 1.202 57.663 56.400 0.102 0.000 0.821 83 E CB -0.117 29.595 29.700 0.021 0.000 0.750 83 E HN 0.712 nan 8.360 nan 0.000 0.477 84 N N -0.137 118.837 118.700 0.456 0.000 2.149 84 N HA -0.187 4.553 4.740 -0.000 0.000 0.188 84 N C 1.315 176.967 175.510 0.237 0.000 1.019 84 N CA 0.517 53.757 53.050 0.317 0.000 0.857 84 N CB 0.004 38.595 38.487 0.173 0.000 0.997 84 N HN 0.034 nan 8.380 nan 0.000 0.426 85 L N 1.595 122.929 121.223 0.184 0.000 2.127 85 L HA -0.161 4.179 4.340 -0.000 0.000 0.211 85 L C 2.207 179.117 176.870 0.066 0.000 1.089 85 L CA 1.401 56.303 54.840 0.104 0.000 0.757 85 L CB -0.454 41.658 42.059 0.088 0.000 0.899 85 L HN 0.240 nan 8.230 nan 0.000 0.434 86 E N -1.358 118.866 120.200 0.039 0.000 2.150 86 E HA -0.199 4.151 4.350 -0.000 0.000 0.193 86 E C 1.947 178.402 176.600 -0.242 0.000 0.985 86 E CA 1.301 57.615 56.400 -0.143 0.000 0.814 86 E CB -0.225 29.301 29.700 -0.290 0.000 0.752 86 E HN 0.568 nan 8.360 nan 0.000 0.466 87 Y N -0.468 119.829 120.300 -0.004 0.000 2.511 87 Y HA 0.001 4.551 4.550 -0.000 0.000 0.279 87 Y C 2.002 177.900 175.900 -0.003 0.000 1.157 87 Y CA 0.168 58.263 58.100 -0.009 0.000 1.300 87 Y CB 0.631 39.088 38.460 -0.005 0.000 1.052 87 Y HN -0.154 nan 8.280 nan 0.000 0.529 88 V N -1.370 118.613 119.914 0.113 0.000 3.137 88 V HA 0.130 4.250 4.120 -0.000 0.000 0.236 88 V C 0.321 176.435 176.094 0.035 0.000 1.260 88 V CA 0.117 62.460 62.300 0.071 0.000 1.244 88 V CB 0.385 32.247 31.823 0.065 0.000 1.016 88 V HN -0.055 nan 8.190 nan 0.000 0.477 89 L N 2.258 123.497 121.223 0.026 0.000 2.343 89 L HA 0.428 4.768 4.340 -0.000 0.000 0.275 89 L C -2.083 174.788 176.870 0.001 0.000 1.056 89 L CA -1.591 53.258 54.840 0.014 0.000 0.804 89 L CB 1.100 43.172 42.059 0.021 0.000 1.203 89 L HN 0.064 nan 8.230 nan 0.000 0.440 90 P HA 0.084 nan 4.420 nan 0.000 0.225 90 P C 0.414 177.721 177.300 0.011 0.000 1.768 90 P CA 0.253 63.352 63.100 -0.002 0.000 0.943 90 P CB -0.447 31.246 31.700 -0.011 0.000 1.936 91 I N -2.391 118.184 120.570 0.007 0.000 4.025 91 I HA 0.372 4.542 4.170 -0.000 0.000 0.336 91 I C 0.619 176.747 176.117 0.018 0.000 1.390 91 I CA -0.706 60.605 61.300 0.019 0.000 1.099 91 I CB 0.149 38.162 38.000 0.021 0.000 1.049 91 I HN -0.122 nan 8.210 nan 0.000 0.394 92 R N 0.822 121.325 120.500 0.005 0.000 2.720 92 R HA 0.393 4.733 4.340 -0.000 0.000 0.272 92 R C -0.437 175.939 176.300 0.128 0.000 0.991 92 R CA -0.363 55.740 56.100 0.005 0.000 1.010 92 R CB 0.850 31.070 30.300 -0.133 0.000 1.141 92 R HN 0.169 nan 8.270 nan 0.000 0.494 93 Y N 0.000 120.277 120.300 -0.038 0.000 2.660 93 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 93 Y CA 0.000 58.085 58.100 -0.025 0.000 1.940 93 Y CB 0.000 38.440 38.460 -0.034 0.000 1.050 93 Y HN 0.000 nan 8.280 nan 0.000 0.758