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 3ob9_1_B DATA FIRST_RESID 6 DATA SEQUENCE GMKFKFHSGE KVLCFEPDPT KARVLYDAKI VDVIVGKDEK GRKIPEYLIH DATA SEQUENCE FNGWNRSWDR WAAEDHVLRD TDENRRLQRK LARKAVA 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 6 G HA2 0.000 nan 3.960 nan 0.000 0.244 6 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 6 G C 0.000 174.868 174.900 -0.053 0.000 0.946 6 G CA 0.000 45.091 45.100 -0.015 0.000 0.502 7 M N -1.383 118.153 119.600 -0.108 0.000 2.826 7 M HA 0.857 5.338 4.480 0.001 0.000 0.284 7 M C -1.119 174.992 176.300 -0.315 0.000 1.191 7 M CA -0.934 54.247 55.300 -0.198 0.000 0.745 7 M CB 1.166 33.618 32.600 -0.247 0.000 1.750 7 M HN -0.175 nan 8.290 nan 0.000 0.434 8 K N -0.287 119.866 120.400 -0.412 0.000 2.340 8 K HA 0.725 5.046 4.320 0.001 0.000 0.244 8 K C -1.957 174.287 176.600 -0.593 0.000 0.973 8 K CA -0.471 55.597 56.287 -0.365 0.000 0.828 8 K CB 2.302 34.727 32.500 -0.125 0.000 1.226 8 K HN 0.503 nan 8.250 nan 0.000 0.437 9 F N 1.239 121.223 119.950 0.058 0.000 2.493 9 F HA 0.352 4.880 4.527 0.001 0.000 0.329 9 F C 1.298 177.135 175.800 0.063 0.000 1.126 9 F CA -0.806 57.269 58.000 0.126 0.000 0.937 9 F CB 1.744 40.855 39.000 0.186 0.000 1.146 9 F HN 0.451 nan 8.300 nan 0.000 0.442 10 K N 2.221 122.700 120.400 0.133 0.000 2.097 10 K HA 0.040 4.361 4.320 0.001 0.000 0.205 10 K C -0.327 175.961 176.600 -0.520 0.000 1.050 10 K CA 1.285 57.366 56.287 -0.343 0.000 0.938 10 K CB 0.213 32.275 32.500 -0.730 0.000 0.718 10 K HN 0.471 nan 8.250 nan 0.000 0.442 11 F N -0.218 119.822 119.950 0.150 0.000 2.598 11 F HA 0.312 4.840 4.527 0.001 0.000 0.327 11 F C 0.299 176.194 175.800 0.158 0.000 1.057 11 F CA -1.254 56.722 58.000 -0.039 0.000 0.957 11 F CB 1.313 40.031 39.000 -0.470 0.000 1.278 11 F HN 0.029 nan 8.300 nan 0.000 0.484 12 H N -1.623 117.601 119.070 0.257 0.000 2.679 12 H HA 0.499 5.056 4.556 0.001 0.000 0.367 12 H C -0.892 174.503 175.328 0.110 0.000 1.162 12 H CA -1.143 54.999 56.048 0.157 0.000 1.181 12 H CB 1.484 31.301 29.762 0.093 0.000 1.693 12 H HN 0.608 nan 8.280 nan 0.000 0.538 13 S N 0.345 116.170 115.700 0.208 0.000 2.563 13 S HA 0.275 4.746 4.470 0.001 0.000 0.294 13 S C 1.346 176.039 174.600 0.155 0.000 1.279 13 S CA 0.427 58.696 58.200 0.114 0.000 1.069 13 S CB 0.166 63.415 63.200 0.081 0.000 0.828 13 S HN 1.350 nan 8.310 nan 0.000 0.497 14 G N 1.405 110.224 108.800 0.031 0.000 2.213 14 G HA2 -0.258 3.703 3.960 0.001 0.000 0.236 14 G HA3 -0.258 3.703 3.960 0.001 0.000 0.236 14 G C -0.108 174.773 174.900 -0.033 0.000 0.991 14 G CA 0.095 45.216 45.100 0.035 0.000 0.629 14 G HN 0.920 nan 8.290 nan 0.000 0.517 15 E N 1.614 121.669 120.200 -0.241 0.000 2.384 15 E HA 0.488 4.839 4.350 0.001 0.000 0.266 15 E C 0.751 177.232 176.600 -0.199 0.000 1.012 15 E CA 0.416 56.606 56.400 -0.350 0.000 0.901 15 E CB 0.278 29.542 29.700 -0.726 0.000 0.967 15 E HN 0.608 nan 8.360 nan 0.000 0.435 16 K N 3.054 123.386 120.400 -0.114 0.000 2.349 16 K HA 0.355 4.676 4.320 0.001 0.000 0.288 16 K C -0.264 176.254 176.600 -0.136 0.000 1.058 16 K CA -0.022 56.204 56.287 -0.101 0.000 0.953 16 K CB 0.444 32.918 32.500 -0.043 0.000 0.997 16 K HN 0.435 nan 8.250 nan 0.000 0.477 17 V N -1.304 118.491 119.914 -0.199 0.000 3.156 17 V HA 0.787 4.908 4.120 0.001 0.000 0.310 17 V C -0.617 175.344 176.094 -0.221 0.000 1.234 17 V CA -1.261 60.881 62.300 -0.263 0.000 1.065 17 V CB 1.799 33.302 31.823 -0.533 0.000 1.088 17 V HN 0.653 nan 8.190 nan 0.000 0.451 18 L N 1.583 122.666 121.223 -0.234 0.000 2.325 18 L HA 0.676 5.017 4.340 0.001 0.000 0.281 18 L C -0.663 176.059 176.870 -0.246 0.000 1.004 18 L CA -0.276 54.439 54.840 -0.207 0.000 0.823 18 L CB 1.534 43.469 42.059 -0.206 0.000 1.236 18 L HN 0.924 nan 8.230 nan 0.000 0.415 19 C N 3.799 123.008 119.300 -0.152 0.000 2.417 19 C HA 0.583 5.044 4.460 0.001 0.000 0.324 19 C C 0.156 175.205 174.990 0.099 0.000 1.240 19 C CA -0.752 58.236 59.018 -0.050 0.000 1.632 19 C CB 0.446 28.140 27.740 -0.076 0.000 2.241 19 C HN 0.625 nan 8.230 nan 0.000 0.499 20 F N 2.534 122.572 119.950 0.147 0.000 2.444 20 F HA 0.262 4.790 4.527 0.001 0.000 0.331 20 F C 0.946 176.869 175.800 0.205 0.000 1.167 20 F CA 0.332 58.410 58.000 0.131 0.000 1.262 20 F CB 0.589 39.617 39.000 0.048 0.000 1.196 20 F HN 0.654 nan 8.300 nan 0.000 0.583 21 E N 4.563 125.020 120.200 0.430 0.000 2.498 21 E HA -0.025 4.326 4.350 0.001 0.000 0.252 21 E C -1.736 174.949 176.600 0.142 0.000 1.025 21 E CA -1.007 55.577 56.400 0.307 0.000 0.938 21 E CB 0.525 30.369 29.700 0.240 0.000 0.947 21 E HN 0.176 nan 8.360 nan 0.000 0.478 22 P HA -0.029 nan 4.420 nan 0.000 0.227 22 P C -0.283 177.019 177.300 0.004 0.000 1.161 22 P CA 0.307 63.425 63.100 0.030 0.000 0.788 22 P CB 0.250 31.978 31.700 0.047 0.000 0.822 23 D N 1.551 121.951 120.400 -0.001 0.000 2.325 23 D HA 0.062 4.703 4.640 0.001 0.000 0.251 23 D C -1.271 175.030 176.300 0.003 0.000 1.196 23 D CA -2.200 51.803 54.000 0.005 0.000 0.866 23 D CB 1.236 42.039 40.800 0.006 0.000 1.101 23 D HN 0.034 nan 8.370 nan 0.000 0.476 24 P HA -0.125 nan 4.420 nan 0.000 0.219 24 P C 1.231 178.528 177.300 -0.004 0.000 1.150 24 P CA 1.097 64.189 63.100 -0.014 0.000 0.814 24 P CB -0.112 31.579 31.700 -0.015 0.000 0.787 25 T N -3.389 111.168 114.554 0.005 0.000 2.962 25 T HA -0.032 4.319 4.350 0.001 0.000 0.270 25 T C 0.992 175.699 174.700 0.012 0.000 1.088 25 T CA 0.681 62.786 62.100 0.009 0.000 1.127 25 T CB -0.366 68.510 68.868 0.014 0.000 0.883 25 T HN 0.025 nan 8.240 nan 0.000 0.493 26 K N 1.396 121.806 120.400 0.016 0.000 2.087 26 K HA 0.697 5.018 4.320 0.001 0.000 0.255 26 K C 0.186 176.799 176.600 0.021 0.000 0.988 26 K CA -0.476 55.824 56.287 0.023 0.000 0.915 26 K CB 1.393 33.913 32.500 0.033 0.000 1.043 26 K HN 0.303 nan 8.250 nan 0.000 0.457 27 A N 1.726 124.558 122.820 0.021 0.000 2.520 27 A HA 0.003 4.324 4.320 0.001 0.000 0.235 27 A C 0.386 177.988 177.584 0.031 0.000 1.065 27 A CA 0.028 52.075 52.037 0.017 0.000 0.764 27 A CB 0.021 19.026 19.000 0.008 0.000 1.002 27 A HN 0.730 nan 8.150 nan 0.000 0.502 28 R N 1.118 121.640 120.500 0.036 0.000 2.343 28 R HA 0.357 4.697 4.340 0.001 0.000 0.326 28 R C -0.424 175.929 176.300 0.087 0.000 1.055 28 R CA 0.279 56.431 56.100 0.086 0.000 0.961 28 R CB -0.362 29.977 30.300 0.066 0.000 0.978 28 R HN 0.763 nan 8.270 nan 0.000 0.443 29 V N 1.903 121.859 119.914 0.069 0.000 3.160 29 V HA 0.592 4.713 4.120 0.001 0.000 0.310 29 V C -0.905 175.089 176.094 -0.166 0.000 1.181 29 V CA -1.259 60.988 62.300 -0.088 0.000 1.047 29 V CB 2.148 33.822 31.823 -0.249 0.000 1.068 29 V HN 0.581 nan 8.190 nan 0.000 0.441 30 L N 1.722 122.753 121.223 -0.319 0.000 2.322 30 L HA 0.610 4.951 4.340 0.001 0.000 0.281 30 L C -1.340 175.304 176.870 -0.377 0.000 1.014 30 L CA -0.478 54.141 54.840 -0.369 0.000 0.815 30 L CB 1.806 43.615 42.059 -0.416 0.000 1.247 30 L HN 0.691 nan 8.230 nan 0.000 0.421 31 Y N 1.093 121.348 120.300 -0.075 0.000 2.330 31 Y HA 0.216 4.767 4.550 0.001 0.000 0.336 31 Y C 0.247 176.125 175.900 -0.037 0.000 1.036 31 Y CA -1.002 57.100 58.100 0.004 0.000 1.125 31 Y CB 0.996 39.535 38.460 0.132 0.000 1.194 31 Y HN 0.482 nan 8.280 nan 0.000 0.469 32 D N 2.526 122.996 120.400 0.118 0.000 2.493 32 D HA 0.344 4.985 4.640 0.001 0.000 0.240 32 D C -0.229 176.089 176.300 0.029 0.000 1.142 32 D CA 0.727 54.754 54.000 0.044 0.000 0.872 32 D CB 0.902 41.733 40.800 0.052 0.000 1.173 32 D HN 0.692 nan 8.370 nan 0.000 0.467 33 A N 2.122 124.889 122.820 -0.088 0.000 2.599 33 A HA 0.645 4.966 4.320 0.001 0.000 0.290 33 A C -1.037 176.427 177.584 -0.200 0.000 1.101 33 A CA -0.836 51.068 52.037 -0.222 0.000 0.674 33 A CB 1.925 20.672 19.000 -0.422 0.000 1.277 33 A HN 0.401 nan 8.150 nan 0.000 0.419 34 K N 0.873 121.145 120.400 -0.213 0.000 2.501 34 K HA 0.534 4.855 4.320 0.001 0.000 0.252 34 K C -1.284 175.196 176.600 -0.201 0.000 0.934 34 K CA -0.751 55.444 56.287 -0.154 0.000 0.797 34 K CB 1.160 33.641 32.500 -0.033 0.000 1.270 34 K HN 0.573 nan 8.250 nan 0.000 0.431 35 I N 5.408 125.850 120.570 -0.214 0.000 2.421 35 I HA -0.012 4.159 4.170 0.001 0.000 0.291 35 I C 1.223 177.279 176.117 -0.102 0.000 1.089 35 I CA 0.209 61.404 61.300 -0.176 0.000 1.354 35 I CB 0.765 38.670 38.000 -0.158 0.000 1.413 35 I HN 0.529 nan 8.210 nan 0.000 0.513 36 V N 4.992 124.832 119.914 -0.123 0.000 2.599 36 V HA 0.041 4.162 4.120 0.001 0.000 0.245 36 V C 0.624 176.670 176.094 -0.080 0.000 1.046 36 V CA 1.286 63.517 62.300 -0.114 0.000 1.065 36 V CB -0.242 31.482 31.823 -0.165 0.000 0.703 36 V HN 0.803 nan 8.190 nan 0.000 0.464 37 D N -2.361 117.990 120.400 -0.083 0.000 2.671 37 D HA 0.468 5.109 4.640 0.001 0.000 0.273 37 D C -1.749 174.595 176.300 0.075 0.000 1.264 37 D CA -0.110 53.884 54.000 -0.011 0.000 0.788 37 D CB 2.489 43.281 40.800 -0.014 0.000 1.324 37 D HN -0.155 nan 8.370 nan 0.000 0.424 38 V N 1.674 121.662 119.914 0.124 0.000 2.777 38 V HA 0.583 4.704 4.120 0.001 0.000 0.306 38 V C -0.197 175.944 176.094 0.078 0.000 1.112 38 V CA -0.749 61.585 62.300 0.057 0.000 0.917 38 V CB 1.548 33.305 31.823 -0.111 0.000 1.018 38 V HN 0.572 nan 8.190 nan 0.000 0.426 39 I N 1.366 122.001 120.570 0.108 0.000 3.002 39 I HA 0.807 4.977 4.170 0.001 0.000 0.310 39 I C -0.629 175.516 176.117 0.046 0.000 1.087 39 I CA -1.261 60.056 61.300 0.027 0.000 1.017 39 I CB 2.370 40.307 38.000 -0.105 0.000 1.226 39 I HN 0.246 nan 8.210 nan 0.000 0.443 40 V N 3.568 123.521 119.914 0.065 0.000 2.372 40 V HA 0.608 4.729 4.120 0.001 0.000 0.261 40 V C 0.803 176.881 176.094 -0.027 0.000 1.055 40 V CA 0.266 62.606 62.300 0.065 0.000 0.930 40 V CB -0.335 31.541 31.823 0.087 0.000 1.031 40 V HN 0.996 nan 8.190 nan 0.000 0.479 41 G N 3.730 112.500 108.800 -0.049 0.000 3.107 41 G HA2 0.890 4.851 3.960 0.001 0.000 0.232 41 G HA3 0.890 4.851 3.960 0.001 0.000 0.232 41 G C -0.467 174.400 174.900 -0.056 0.000 1.339 41 G CA 0.046 45.097 45.100 -0.082 0.000 1.033 41 G HN 0.867 nan 8.290 nan 0.000 0.567 42 K N -0.907 119.459 120.400 -0.056 0.000 2.261 42 K HA 0.804 5.124 4.320 0.001 0.000 0.242 42 K C -0.546 176.038 176.600 -0.027 0.000 1.083 42 K CA 0.014 56.278 56.287 -0.039 0.000 0.880 42 K CB 1.409 33.887 32.500 -0.038 0.000 1.353 42 K HN 0.993 nan 8.250 nan 0.000 0.486 43 D N -2.753 117.637 120.400 -0.017 0.000 2.837 43 D HA 0.447 5.087 4.640 0.001 0.000 0.294 43 D C 1.258 177.560 176.300 0.004 0.000 1.158 43 D CA 0.533 54.530 54.000 -0.004 0.000 1.073 43 D CB 0.173 40.969 40.800 -0.006 0.000 1.419 43 D HN 0.601 nan 8.370 nan 0.000 0.584 44 E N 0.461 120.670 120.200 0.015 0.000 2.055 44 E HA -0.281 4.070 4.350 0.001 0.000 0.209 44 E C 1.716 178.321 176.600 0.009 0.000 1.036 44 E CA 2.474 58.885 56.400 0.018 0.000 0.849 44 E CB -1.085 28.631 29.700 0.028 0.000 0.767 44 E HN 0.596 nan 8.360 nan 0.000 0.461 45 K N -1.494 118.909 120.400 0.005 0.000 2.404 45 K HA 0.379 4.700 4.320 0.001 0.000 0.194 45 K C 1.125 177.723 176.600 -0.004 0.000 1.023 45 K CA 0.426 56.713 56.287 0.001 0.000 1.094 45 K CB 0.649 33.150 32.500 0.001 0.000 0.841 45 K HN 0.600 nan 8.250 nan 0.000 0.523 46 G N 1.923 110.719 108.800 -0.007 0.000 2.142 46 G HA2 -0.267 3.694 3.960 0.001 0.000 0.225 46 G HA3 -0.267 3.694 3.960 0.001 0.000 0.225 46 G C -0.468 174.422 174.900 -0.016 0.000 1.015 46 G CA -0.410 44.682 45.100 -0.012 0.000 0.716 46 G HN 0.225 nan 8.290 nan 0.000 0.508 47 R N 0.112 120.602 120.500 -0.016 0.000 2.474 47 R HA 0.649 4.990 4.340 0.001 0.000 0.295 47 R C 0.557 176.841 176.300 -0.027 0.000 0.980 47 R CA -0.054 56.034 56.100 -0.021 0.000 0.934 47 R CB 0.883 31.171 30.300 -0.019 0.000 1.101 47 R HN 0.338 nan 8.270 nan 0.000 0.469 48 K N 4.143 124.524 120.400 -0.033 0.000 2.307 48 K HA 0.158 4.479 4.320 0.001 0.000 0.285 48 K C 0.192 176.762 176.600 -0.050 0.000 1.073 48 K CA 0.225 56.488 56.287 -0.040 0.000 0.996 48 K CB -0.994 31.481 32.500 -0.042 0.000 0.994 48 K HN 0.613 nan 8.250 nan 0.000 0.452 49 I N -0.345 120.200 120.570 -0.042 0.000 2.863 49 I HA 0.665 4.836 4.170 0.001 0.000 0.311 49 I C -2.727 173.367 176.117 -0.038 0.000 1.026 49 I CA -3.398 57.877 61.300 -0.042 0.000 1.077 49 I CB 2.336 40.325 38.000 -0.019 0.000 1.262 49 I HN 0.205 nan 8.210 nan 0.000 0.461 50 P HA 0.271 nan 4.420 nan 0.000 0.276 50 P C -1.209 176.033 177.300 -0.098 0.000 1.230 50 P CA -0.121 62.956 63.100 -0.040 0.000 0.776 50 P CB 0.596 32.301 31.700 0.010 0.000 0.888 51 E N 1.928 122.055 120.200 -0.121 0.000 2.199 51 E HA 0.379 4.729 4.350 0.001 0.000 0.269 51 E C -1.034 175.599 176.600 0.055 0.000 0.899 51 E CA -0.571 55.849 56.400 0.034 0.000 0.772 51 E CB 1.222 30.988 29.700 0.110 0.000 1.155 51 E HN 0.405 nan 8.360 nan 0.000 0.408 52 Y N 1.323 121.850 120.300 0.378 0.000 2.376 52 Y HA 0.273 4.824 4.550 0.001 0.000 0.340 52 Y C -0.282 175.562 175.900 -0.093 0.000 0.965 52 Y CA -1.045 57.162 58.100 0.179 0.000 1.078 52 Y CB 1.218 39.709 38.460 0.051 0.000 1.193 52 Y HN 0.379 nan 8.280 nan 0.000 0.452 53 L N 5.442 126.397 121.223 -0.448 0.000 2.369 53 L HA 0.352 4.693 4.340 0.001 0.000 0.279 53 L C -1.014 175.584 176.870 -0.453 0.000 1.108 53 L CA 0.008 54.279 54.840 -0.947 0.000 0.852 53 L CB -0.272 40.956 42.059 -1.384 0.000 1.169 53 L HN 0.394 nan 8.230 nan 0.000 0.452 54 I N 5.057 125.378 120.570 -0.414 0.000 2.359 54 I HA 0.240 4.411 4.170 0.001 0.000 0.294 54 I C -0.266 175.553 176.117 -0.497 0.000 0.987 54 I CA -0.515 60.498 61.300 -0.479 0.000 1.225 54 I CB 1.036 38.649 38.000 -0.645 0.000 1.366 54 I HN 0.649 nan 8.210 nan 0.000 0.466 55 H N 6.167 124.935 119.070 -0.504 0.000 2.459 55 H HA 0.527 5.084 4.556 0.001 0.000 0.332 55 H C -1.451 173.617 175.328 -0.433 0.000 1.094 55 H CA -0.340 55.510 56.048 -0.330 0.000 1.224 55 H CB 0.911 30.582 29.762 -0.152 0.000 1.449 55 H HN 0.283 nan 8.280 nan 0.000 0.484 56 F N 3.012 122.540 119.950 -0.702 0.000 2.410 56 F HA 0.253 4.780 4.527 0.002 0.000 0.349 56 F C 0.697 176.259 175.800 -0.396 0.000 1.117 56 F CA -0.656 57.034 58.000 -0.518 0.000 1.104 56 F CB 0.710 39.242 39.000 -0.780 0.000 1.122 56 F HN 0.585 nan 8.300 nan 0.000 0.483 57 N N 2.260 120.985 118.700 0.041 0.000 2.434 57 N HA 0.286 5.026 4.740 0.001 0.000 0.268 57 N C 0.901 176.568 175.510 0.262 0.000 1.256 57 N CA 0.738 53.874 53.050 0.143 0.000 0.914 57 N CB 0.413 38.977 38.487 0.128 0.000 1.088 57 N HN 1.009 nan 8.380 nan 0.000 0.478 58 G N 1.486 110.405 108.800 0.199 0.000 2.213 58 G HA2 -0.214 3.747 3.960 0.001 0.000 0.226 58 G HA3 -0.214 3.747 3.960 0.001 0.000 0.226 58 G C -0.577 174.300 174.900 -0.039 0.000 0.992 58 G CA -0.604 44.538 45.100 0.069 0.000 0.632 58 G HN 0.515 nan 8.290 nan 0.000 0.511 59 W N 1.021 122.288 121.300 -0.053 0.000 2.578 59 W HA 0.715 5.375 4.660 0.000 0.000 0.353 59 W C 0.432 177.038 176.519 0.144 0.000 1.088 59 W CA -1.236 56.091 57.345 -0.031 0.000 1.235 59 W CB 0.436 29.800 29.460 -0.159 0.000 1.362 59 W HN 0.052 nan 8.180 nan 0.000 0.592 60 N N 0.730 119.727 118.700 0.495 0.000 2.381 60 N HA 0.003 4.744 4.740 0.001 0.000 0.241 60 N C 1.452 177.234 175.510 0.453 0.000 1.279 60 N CA 0.717 54.015 53.050 0.414 0.000 0.896 60 N CB 0.871 39.574 38.487 0.361 0.000 1.118 60 N HN 0.667 nan 8.380 nan 0.000 0.438 61 R N 1.137 121.837 120.500 0.334 0.000 2.200 61 R HA -0.126 4.215 4.340 0.001 0.000 0.234 61 R C 2.323 178.742 176.300 0.198 0.000 1.127 61 R CA 2.001 58.269 56.100 0.278 0.000 0.989 61 R CB -1.760 28.618 30.300 0.130 0.000 0.869 61 R HN 0.847 nan 8.270 nan 0.000 0.459 62 S N -1.460 114.327 115.700 0.145 0.000 2.442 62 S HA -0.154 4.316 4.470 0.001 0.000 0.236 62 S C 1.616 176.151 174.600 -0.108 0.000 1.007 62 S CA 1.015 59.202 58.200 -0.022 0.000 0.965 62 S CB -0.476 62.649 63.200 -0.125 0.000 0.773 62 S HN 0.808 nan 8.310 nan 0.000 0.504 63 W N 1.881 123.247 121.300 0.111 0.000 3.290 63 W HA 0.405 5.066 4.660 0.000 0.000 0.287 63 W C -0.225 176.342 176.519 0.081 0.000 1.288 63 W CA -0.870 56.496 57.345 0.034 0.000 1.725 63 W CB -0.261 29.175 29.460 -0.041 0.000 1.103 63 W HN 0.123 nan 8.180 nan 0.000 0.670 64 D N 1.796 122.362 120.400 0.276 0.000 2.488 64 D HA 0.115 4.756 4.640 0.001 0.000 0.238 64 D C 0.658 177.006 176.300 0.079 0.000 1.138 64 D CA 0.625 54.723 54.000 0.164 0.000 0.873 64 D CB 0.439 41.282 40.800 0.071 0.000 1.183 64 D HN 0.157 nan 8.370 nan 0.000 0.458 65 R N 0.883 121.395 120.500 0.019 0.000 2.692 65 R HA 0.417 4.758 4.340 0.001 0.000 0.269 65 R C -1.444 174.790 176.300 -0.109 0.000 1.030 65 R CA -1.040 55.069 56.100 0.014 0.000 0.882 65 R CB 0.490 30.897 30.300 0.179 0.000 1.250 65 R HN 0.263 nan 8.270 nan 0.000 0.465 66 W N 1.334 122.691 121.300 0.095 0.000 2.216 66 W HA 0.569 5.229 4.660 0.000 0.000 0.326 66 W C 0.110 176.705 176.519 0.126 0.000 1.319 66 W CA 0.294 57.693 57.345 0.091 0.000 1.213 66 W CB 1.428 30.926 29.460 0.065 0.000 1.171 66 W HN 0.757 nan 8.180 nan 0.000 0.557 67 A N 2.097 125.130 122.820 0.354 0.000 2.486 67 A HA 0.843 5.163 4.320 0.001 0.000 0.300 67 A C -0.659 177.108 177.584 0.305 0.000 1.048 67 A CA -0.884 51.346 52.037 0.322 0.000 0.696 67 A CB 0.779 19.940 19.000 0.269 0.000 1.278 67 A HN 0.835 nan 8.150 nan 0.000 0.405 68 A N 0.424 123.343 122.820 0.165 0.000 2.425 68 A HA 0.393 4.713 4.320 0.001 0.000 0.242 68 A C 1.048 178.715 177.584 0.138 0.000 1.077 68 A CA 0.652 52.697 52.037 0.012 0.000 0.781 68 A CB -0.049 18.735 19.000 -0.360 0.000 1.020 68 A HN 1.070 nan 8.150 nan 0.000 0.494 69 E N 0.201 120.561 120.200 0.268 0.000 2.070 69 E HA -0.244 4.107 4.350 0.001 0.000 0.197 69 E C 0.521 177.300 176.600 0.297 0.000 1.004 69 E CA 1.939 58.611 56.400 0.452 0.000 0.805 69 E CB -0.053 29.907 29.700 0.434 0.000 0.744 69 E HN 0.740 nan 8.360 nan 0.000 0.451 70 D N -0.952 119.523 120.400 0.125 0.000 2.378 70 D HA -0.090 4.551 4.640 0.001 0.000 0.222 70 D C 0.653 177.144 176.300 0.318 0.000 0.980 70 D CA 0.841 54.940 54.000 0.164 0.000 0.907 70 D CB -0.181 40.672 40.800 0.088 0.000 0.899 70 D HN 0.494 nan 8.370 nan 0.000 0.527 71 H N -1.187 118.027 119.070 0.241 0.000 2.551 71 H HA 0.246 4.803 4.556 0.002 0.000 0.271 71 H C -0.160 175.354 175.328 0.309 0.000 0.984 71 H CA -0.410 55.809 56.048 0.286 0.000 1.164 71 H CB 0.968 30.861 29.762 0.219 0.000 1.437 71 H HN -0.128 nan 8.280 nan 0.000 0.550 72 V N 2.310 122.397 119.914 0.287 0.000 2.588 72 V HA 0.266 4.387 4.120 0.001 0.000 0.304 72 V C -0.390 175.751 176.094 0.078 0.000 1.042 72 V CA -0.756 61.534 62.300 -0.016 0.000 0.877 72 V CB 2.604 34.174 31.823 -0.421 0.000 0.996 72 V HN 0.184 nan 8.190 nan 0.000 0.425 73 L N 3.398 124.595 121.223 -0.043 0.000 2.334 73 L HA 0.643 4.984 4.340 0.001 0.000 0.273 73 L C 0.257 177.176 176.870 0.082 0.000 1.013 73 L CA -0.798 54.100 54.840 0.097 0.000 0.816 73 L CB 1.926 43.979 42.059 -0.009 0.000 1.278 73 L HN 0.602 nan 8.230 nan 0.000 0.431 74 R N 0.928 121.606 120.500 0.295 0.000 2.623 74 R HA -0.023 4.318 4.340 0.001 0.000 0.271 74 R C -0.318 176.025 176.300 0.071 0.000 1.043 74 R CA -0.274 55.979 56.100 0.254 0.000 1.083 74 R CB 0.428 30.849 30.300 0.201 0.000 0.974 74 R HN 0.509 nan 8.270 nan 0.000 0.436 75 D N 3.028 123.447 120.400 0.032 0.000 2.367 75 D HA 0.045 4.686 4.640 0.001 0.000 0.255 75 D C -0.810 175.497 176.300 0.011 0.000 1.300 75 D CA 0.287 54.284 54.000 -0.005 0.000 0.959 75 D CB 0.360 41.148 40.800 -0.020 0.000 1.064 75 D HN 0.562 nan 8.370 nan 0.000 0.509 76 T N 0.052 114.610 114.554 0.006 0.000 2.864 76 T HA 0.306 4.656 4.350 0.001 0.000 0.289 76 T C 0.844 175.545 174.700 0.001 0.000 1.082 76 T CA -0.850 61.256 62.100 0.010 0.000 1.009 76 T CB 1.282 70.162 68.868 0.019 0.000 1.234 76 T HN -0.052 nan 8.240 nan 0.000 0.526 77 D N 0.397 120.799 120.400 0.004 0.000 2.106 77 D HA -0.127 4.514 4.640 0.001 0.000 0.191 77 D C 1.743 178.042 176.300 -0.000 0.000 0.997 77 D CA 1.675 55.676 54.000 0.001 0.000 0.834 77 D CB -0.220 40.582 40.800 0.003 0.000 0.956 77 D HN 0.817 nan 8.370 nan 0.000 0.448 78 E N 0.189 120.392 120.200 0.005 0.000 2.038 78 E HA -0.199 4.152 4.350 0.001 0.000 0.195 78 E C 1.655 178.257 176.600 0.004 0.000 1.000 78 E CA 1.048 57.453 56.400 0.008 0.000 0.803 78 E CB 0.105 29.815 29.700 0.016 0.000 0.750 78 E HN 0.139 nan 8.360 nan 0.000 0.448 79 N N 0.293 118.993 118.700 -0.001 0.000 2.270 79 N HA -0.088 4.653 4.740 0.001 0.000 0.181 79 N C 1.740 177.223 175.510 -0.046 0.000 1.016 79 N CA 0.735 53.773 53.050 -0.021 0.000 0.870 79 N CB -0.206 38.267 38.487 -0.024 0.000 0.979 79 N HN 0.165 nan 8.380 nan 0.000 0.431 80 R N 0.621 121.100 120.500 -0.036 0.000 2.090 80 R HA 0.102 4.443 4.340 0.001 0.000 0.228 80 R C 2.194 178.474 176.300 -0.034 0.000 1.110 80 R CA 0.478 56.553 56.100 -0.042 0.000 0.973 80 R CB -0.067 30.215 30.300 -0.031 0.000 0.869 80 R HN 0.168 nan 8.270 nan 0.000 0.440 81 R N 0.738 121.226 120.500 -0.020 0.000 2.103 81 R HA -0.188 4.153 4.340 0.001 0.000 0.242 81 R C 2.192 178.483 176.300 -0.015 0.000 1.142 81 R CA 1.517 57.609 56.100 -0.014 0.000 0.960 81 R CB -0.322 29.975 30.300 -0.004 0.000 0.858 81 R HN 0.119 nan 8.270 nan 0.000 0.439 82 L N 1.169 122.383 121.223 -0.015 0.000 2.093 82 L HA -0.173 4.167 4.340 0.001 0.000 0.208 82 L C 2.392 179.241 176.870 -0.036 0.000 1.085 82 L CA 1.757 56.591 54.840 -0.009 0.000 0.755 82 L CB -0.629 41.437 42.059 0.011 0.000 0.904 82 L HN 0.228 nan 8.230 nan 0.000 0.435 83 Q N -0.505 119.252 119.800 -0.073 0.000 2.045 83 Q HA -0.269 4.072 4.340 0.001 0.000 0.206 83 Q C 2.324 178.279 176.000 -0.075 0.000 0.991 83 Q CA 2.271 58.013 55.803 -0.103 0.000 0.851 83 Q CB -0.094 28.575 28.738 -0.115 0.000 0.911 83 Q HN 0.528 nan 8.270 nan 0.000 0.418 84 R N 0.137 120.605 120.500 -0.053 0.000 2.073 84 R HA -0.117 4.224 4.340 0.001 0.000 0.234 84 R C 2.448 178.729 176.300 -0.031 0.000 1.134 84 R CA 1.541 57.617 56.100 -0.041 0.000 0.952 84 R CB -0.248 30.035 30.300 -0.029 0.000 0.850 84 R HN 0.212 nan 8.270 nan 0.000 0.433 85 K N 0.774 121.161 120.400 -0.021 0.000 2.063 85 K HA -0.110 4.210 4.320 0.001 0.000 0.208 85 K C 2.194 178.788 176.600 -0.009 0.000 1.048 85 K CA 1.209 57.490 56.287 -0.010 0.000 0.928 85 K CB -0.159 32.341 32.500 0.001 0.000 0.713 85 K HN 0.162 nan 8.250 nan 0.000 0.442 86 L N 0.224 121.440 121.223 -0.011 0.000 2.056 86 L HA -0.147 4.194 4.340 0.001 0.000 0.207 86 L C 2.587 179.439 176.870 -0.030 0.000 1.078 86 L CA 0.948 55.785 54.840 -0.006 0.000 0.749 86 L CB -0.562 41.503 42.059 0.009 0.000 0.901 86 L HN 0.192 nan 8.230 nan 0.000 0.433 87 A N 0.252 123.040 122.820 -0.052 0.000 1.883 87 A HA -0.233 4.088 4.320 0.001 0.000 0.217 87 A C 2.382 179.943 177.584 -0.038 0.000 1.186 87 A CA 1.647 53.648 52.037 -0.061 0.000 0.624 87 A CB -0.493 18.464 19.000 -0.072 0.000 0.822 87 A HN 0.295 nan 8.150 nan 0.000 0.444 88 R N -0.459 120.024 120.500 -0.028 0.000 2.081 88 R HA -0.097 4.243 4.340 0.001 0.000 0.235 88 R C 2.267 178.558 176.300 -0.014 0.000 1.131 88 R CA 1.518 57.607 56.100 -0.019 0.000 0.960 88 R CB -0.193 30.099 30.300 -0.015 0.000 0.856 88 R HN 0.368 nan 8.270 nan 0.000 0.436 89 K N 0.237 120.630 120.400 -0.011 0.000 2.026 89 K HA -0.097 4.223 4.320 0.001 0.000 0.208 89 K C 2.035 178.630 176.600 -0.008 0.000 1.048 89 K CA 1.480 57.763 56.287 -0.006 0.000 0.929 89 K CB -0.322 32.178 32.500 -0.000 0.000 0.713 89 K HN 0.165 nan 8.250 nan 0.000 0.439 90 A N 1.130 123.943 122.820 -0.012 0.000 2.125 90 A HA -0.103 4.218 4.320 0.001 0.000 0.219 90 A C 2.078 179.655 177.584 -0.012 0.000 1.156 90 A CA 1.733 53.762 52.037 -0.013 0.000 0.671 90 A CB -0.421 18.566 19.000 -0.022 0.000 0.794 90 A HN 0.232 nan 8.150 nan 0.000 0.459 91 V N -4.654 115.251 119.914 -0.014 0.000 3.661 91 V HA 0.605 4.725 4.120 0.001 0.000 0.271 91 V C 1.189 177.278 176.094 -0.009 0.000 1.315 91 V CA 0.099 62.391 62.300 -0.012 0.000 1.072 91 V CB -1.102 30.712 31.823 -0.015 0.000 0.830 91 V HN 0.511 nan 8.190 nan 0.000 0.443 92 A N 0.000 122.815 122.820 -0.008 0.000 2.254 92 A HA 0.000 4.321 4.320 0.001 0.000 0.244 92 A CA 0.000 52.033 52.037 -0.006 0.000 0.836 92 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 92 A HN 0.000 nan 8.150 nan 0.000 0.486