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 3fwc_1_L DATA FIRST_RESID 9 DATA SEQUENCE KSQIQQYLVE SGNYELISNE LKARLLQEGW VDKVKDLTKS EMNINESTNF DATA SEQUENCE TQILSTVEPK ALEMVSDSTR ETVLKQIREF LEEI 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 9 K HA 0.000 nan 4.320 nan 0.000 0.191 9 K C 0.000 176.646 176.600 0.077 0.000 0.988 9 K CA 0.000 56.330 56.287 0.072 0.000 0.838 9 K CB 0.000 32.531 32.500 0.051 0.000 1.064 10 S N 1.225 116.960 115.700 0.059 0.000 2.515 10 S HA -0.073 4.397 4.470 -0.000 0.000 0.231 10 S C 1.484 176.117 174.600 0.055 0.000 0.987 10 S CA 1.204 59.434 58.200 0.050 0.000 0.936 10 S CB 0.125 63.342 63.200 0.028 0.000 0.766 10 S HN 0.263 nan 8.310 nan 0.000 0.528 11 Q N 0.521 120.370 119.800 0.082 0.000 2.391 11 Q HA 0.452 4.792 4.340 -0.000 0.000 0.211 11 Q C 1.750 177.897 176.000 0.245 0.000 0.908 11 Q CA 0.324 56.189 55.803 0.103 0.000 0.920 11 Q CB -0.311 28.484 28.738 0.096 0.000 1.056 11 Q HN 0.631 nan 8.270 nan 0.000 0.523 12 I N 0.307 121.021 120.570 0.241 0.000 2.614 12 I HA -0.293 3.877 4.170 -0.000 0.000 0.258 12 I C 2.091 178.382 176.117 0.289 0.000 1.189 12 I CA 1.041 62.516 61.300 0.291 0.000 1.462 12 I CB 0.205 38.308 38.000 0.172 0.000 1.092 12 I HN 0.332 nan 8.210 nan 0.000 0.442 13 Q N 0.229 120.143 119.800 0.190 0.000 2.096 13 Q HA -0.264 4.076 4.340 -0.000 0.000 0.197 13 Q C 2.205 178.261 176.000 0.092 0.000 0.964 13 Q CA 1.306 57.198 55.803 0.149 0.000 0.838 13 Q CB -0.072 28.723 28.738 0.095 0.000 0.906 13 Q HN 0.543 nan 8.270 nan 0.000 0.444 14 Q N -0.945 118.888 119.800 0.054 0.000 2.297 14 Q HA -0.171 4.169 4.340 -0.000 0.000 0.204 14 Q C 1.208 177.189 176.000 -0.031 0.000 0.962 14 Q CA 0.919 56.697 55.803 -0.041 0.000 0.879 14 Q CB 0.069 28.749 28.738 -0.095 0.000 0.947 14 Q HN 0.460 nan 8.270 nan 0.000 0.462 15 Y N 0.377 120.731 120.300 0.090 0.000 2.184 15 Y HA -0.178 4.372 4.550 -0.000 0.000 0.290 15 Y C 2.040 178.012 175.900 0.121 0.000 1.129 15 Y CA 1.242 59.437 58.100 0.159 0.000 1.144 15 Y CB -0.175 38.447 38.460 0.270 0.000 0.995 15 Y HN 0.084 nan 8.280 nan 0.000 0.513 16 L N -1.043 120.321 121.223 0.235 0.000 2.051 16 L HA -0.317 4.023 4.340 -0.000 0.000 0.214 16 L C 2.240 179.084 176.870 -0.042 0.000 1.076 16 L CA 1.281 56.055 54.840 -0.111 0.000 0.758 16 L CB -0.741 41.328 42.059 0.017 0.000 0.890 16 L HN 0.108 nan 8.230 nan 0.000 0.433 17 V N -0.380 119.526 119.914 -0.013 0.000 2.287 17 V HA -0.303 3.817 4.120 -0.000 0.000 0.248 17 V C 2.290 178.361 176.094 -0.038 0.000 1.053 17 V CA 2.060 64.317 62.300 -0.072 0.000 1.027 17 V CB -0.523 31.200 31.823 -0.166 0.000 0.646 17 V HN 0.494 nan 8.190 nan 0.000 0.447 18 E N 0.369 120.558 120.200 -0.018 0.000 2.150 18 E HA -0.133 4.217 4.350 -0.000 0.000 0.193 18 E C 2.294 178.920 176.600 0.043 0.000 0.985 18 E CA 1.334 57.736 56.400 0.004 0.000 0.814 18 E CB -0.190 29.506 29.700 -0.005 0.000 0.752 18 E HN 0.619 nan 8.360 nan 0.000 0.466 19 S N -0.319 115.412 115.700 0.053 0.000 2.419 19 S HA -0.056 4.414 4.470 -0.000 0.000 0.233 19 S C 1.755 176.349 174.600 -0.010 0.000 1.016 19 S CA 0.781 59.005 58.200 0.040 0.000 0.974 19 S CB -0.057 63.059 63.200 -0.139 0.000 0.786 19 S HN 0.538 nan 8.310 nan 0.000 0.492 20 G N 1.273 110.056 108.800 -0.028 0.000 2.176 20 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.253 20 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.253 20 G C 0.581 175.457 174.900 -0.040 0.000 0.979 20 G CA 0.490 45.579 45.100 -0.017 0.000 0.641 20 G HN 0.569 nan 8.290 nan 0.000 0.530 21 N N -1.151 117.480 118.700 -0.115 0.000 2.333 21 N HA 0.091 4.831 4.740 -0.000 0.000 0.178 21 N C 1.720 177.163 175.510 -0.111 0.000 1.018 21 N CA 0.791 53.743 53.050 -0.164 0.000 0.882 21 N CB -0.167 38.092 38.487 -0.379 0.000 0.984 21 N HN 0.480 nan 8.380 nan 0.000 0.434 22 Y N 1.924 122.116 120.300 -0.179 0.000 2.114 22 Y HA -0.287 4.263 4.550 -0.000 0.000 0.282 22 Y C 2.432 178.281 175.900 -0.084 0.000 1.165 22 Y CA 1.778 59.806 58.100 -0.120 0.000 1.148 22 Y CB 0.025 38.428 38.460 -0.094 0.000 0.972 22 Y HN 0.110 nan 8.280 nan 0.000 0.504 23 E N -0.254 120.022 120.200 0.126 0.000 2.107 23 E HA -0.168 4.182 4.350 -0.000 0.000 0.191 23 E C 2.106 178.694 176.600 -0.020 0.000 0.982 23 E CA 1.078 57.517 56.400 0.065 0.000 0.809 23 E CB -0.273 29.465 29.700 0.064 0.000 0.756 23 E HN 0.559 nan 8.360 nan 0.000 0.459 24 L N 0.565 121.765 121.223 -0.038 0.000 2.046 24 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 24 L C 2.466 179.289 176.870 -0.078 0.000 1.077 24 L CA 1.057 55.867 54.840 -0.050 0.000 0.747 24 L CB -0.291 41.740 42.059 -0.047 0.000 0.896 24 L HN 0.275 nan 8.230 nan 0.000 0.432 25 I N -1.259 119.239 120.570 -0.121 0.000 2.315 25 I HA -0.252 3.918 4.170 -0.000 0.000 0.248 25 I C 2.622 178.640 176.117 -0.166 0.000 1.117 25 I CA 0.842 62.053 61.300 -0.149 0.000 1.404 25 I CB -0.186 37.695 38.000 -0.199 0.000 1.071 25 I HN 0.157 nan 8.210 nan 0.000 0.419 26 S N 0.990 116.576 115.700 -0.190 0.000 2.359 26 S HA -0.156 4.314 4.470 -0.000 0.000 0.224 26 S C 1.701 176.243 174.600 -0.095 0.000 1.035 26 S CA 1.420 59.526 58.200 -0.157 0.000 1.018 26 S CB -0.310 62.821 63.200 -0.115 0.000 0.876 26 S HN 0.454 nan 8.310 nan 0.000 0.448 27 N N 1.170 119.830 118.700 -0.066 0.000 2.453 27 N HA -0.030 4.710 4.740 -0.000 0.000 0.183 27 N C 1.424 176.904 175.510 -0.050 0.000 1.041 27 N CA 0.617 53.641 53.050 -0.043 0.000 0.900 27 N CB -0.170 38.301 38.487 -0.026 0.000 0.961 27 N HN 0.556 nan 8.380 nan 0.000 0.443 28 E N -0.108 120.052 120.200 -0.067 0.000 2.250 28 E HA -0.019 4.331 4.350 -0.000 0.000 0.192 28 E C 1.609 178.161 176.600 -0.081 0.000 0.986 28 E CA 0.062 56.423 56.400 -0.064 0.000 0.849 28 E CB 0.089 29.751 29.700 -0.063 0.000 0.797 28 E HN 0.114 nan 8.360 nan 0.000 0.482 29 L N 1.832 122.990 121.223 -0.108 0.000 2.072 29 L HA -0.124 4.216 4.340 -0.000 0.000 0.205 29 L C 1.843 178.627 176.870 -0.143 0.000 1.079 29 L CA 1.810 56.565 54.840 -0.141 0.000 0.752 29 L CB -0.120 41.834 42.059 -0.174 0.000 0.906 29 L HN -0.128 nan 8.230 nan 0.000 0.436 30 K N -0.473 119.864 120.400 -0.106 0.000 2.097 30 K HA -0.045 4.275 4.320 -0.000 0.000 0.205 30 K C 2.062 178.642 176.600 -0.035 0.000 1.050 30 K CA 1.178 57.422 56.287 -0.071 0.000 0.938 30 K CB -0.360 32.119 32.500 -0.034 0.000 0.718 30 K HN 0.440 nan 8.250 nan 0.000 0.442 31 A N 1.711 124.510 122.820 -0.034 0.000 1.972 31 A HA -0.152 4.168 4.320 -0.000 0.000 0.219 31 A C 2.023 179.600 177.584 -0.012 0.000 1.169 31 A CA 1.221 53.249 52.037 -0.015 0.000 0.635 31 A CB -0.260 18.729 19.000 -0.019 0.000 0.810 31 A HN 0.202 nan 8.150 nan 0.000 0.446 32 R N -0.715 119.763 120.500 -0.037 0.000 2.100 32 R HA 0.180 4.520 4.340 -0.000 0.000 0.220 32 R C 1.878 178.167 176.300 -0.017 0.000 1.091 32 R CA 0.812 56.893 56.100 -0.032 0.000 0.986 32 R CB -0.386 29.880 30.300 -0.056 0.000 0.888 32 R HN 0.460 nan 8.270 nan 0.000 0.444 33 L N 0.697 121.886 121.223 -0.057 0.000 2.191 33 L HA -0.171 4.169 4.340 -0.000 0.000 0.212 33 L C 2.159 179.141 176.870 0.188 0.000 1.103 33 L CA 0.624 55.465 54.840 0.001 0.000 0.769 33 L CB -0.286 41.631 42.059 -0.237 0.000 0.908 33 L HN 0.160 nan 8.230 nan 0.000 0.438 34 L N -0.713 120.579 121.223 0.114 0.000 2.162 34 L HA -0.102 4.238 4.340 -0.000 0.000 0.205 34 L C 2.503 179.422 176.870 0.083 0.000 1.086 34 L CA 1.507 56.415 54.840 0.115 0.000 0.778 34 L CB -0.375 41.730 42.059 0.077 0.000 0.928 34 L HN 0.203 nan 8.230 nan 0.000 0.446 35 Q N -0.170 119.665 119.800 0.057 0.000 1.990 35 Q HA -0.219 4.121 4.340 -0.000 0.000 0.200 35 Q C 1.603 177.635 176.000 0.053 0.000 0.980 35 Q CA 1.816 57.644 55.803 0.042 0.000 0.832 35 Q CB -0.285 28.467 28.738 0.024 0.000 0.897 35 Q HN 0.670 nan 8.270 nan 0.000 0.427 36 E N -0.007 120.232 120.200 0.065 0.000 2.533 36 E HA -0.018 4.332 4.350 -0.000 0.000 0.201 36 E C 0.684 177.345 176.600 0.102 0.000 1.097 36 E CA 0.497 56.941 56.400 0.074 0.000 0.887 36 E CB -0.198 29.545 29.700 0.072 0.000 0.855 36 E HN 0.453 nan 8.360 nan 0.000 0.540 37 G N 1.034 109.899 108.800 0.108 0.000 2.153 37 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.252 37 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.252 37 G C 0.237 175.212 174.900 0.124 0.000 0.994 37 G CA 0.268 45.423 45.100 0.092 0.000 0.698 37 G HN 0.585 nan 8.290 nan 0.000 0.521 38 W N 0.240 121.537 121.300 -0.005 0.000 2.355 38 W HA -0.005 4.655 4.660 0.000 0.000 0.309 38 W C 2.142 178.657 176.519 -0.006 0.000 1.206 38 W CA 2.650 59.991 57.345 -0.006 0.000 1.284 38 W CB -0.395 29.060 29.460 -0.007 0.000 1.145 38 W HN 0.193 nan 8.180 nan 0.000 0.502 39 V N 1.221 121.260 119.914 0.209 0.000 2.287 39 V HA -0.358 3.762 4.120 -0.000 0.000 0.248 39 V C 2.062 178.048 176.094 -0.181 0.000 1.053 39 V CA 2.485 64.763 62.300 -0.037 0.000 1.027 39 V CB -1.054 30.855 31.823 0.145 0.000 0.646 39 V HN 0.094 nan 8.190 nan 0.000 0.447 40 D N -0.274 120.079 120.400 -0.078 0.000 2.182 40 D HA -0.147 4.493 4.640 -0.000 0.000 0.201 40 D C 2.273 178.488 176.300 -0.141 0.000 0.986 40 D CA 1.113 55.062 54.000 -0.084 0.000 0.847 40 D CB -0.175 40.605 40.800 -0.034 0.000 0.942 40 D HN 0.456 nan 8.370 nan 0.000 0.467 41 K N 0.089 120.371 120.400 -0.197 0.000 2.097 41 K HA -0.031 4.289 4.320 -0.000 0.000 0.205 41 K C 2.045 178.460 176.600 -0.308 0.000 1.050 41 K CA 0.565 56.718 56.287 -0.223 0.000 0.938 41 K CB 0.118 32.488 32.500 -0.217 0.000 0.718 41 K HN 0.051 nan 8.250 nan 0.000 0.442 42 V N 1.759 121.373 119.914 -0.500 0.000 2.871 42 V HA -0.152 3.968 4.120 -0.000 0.000 0.256 42 V C 1.941 177.864 176.094 -0.286 0.000 1.082 42 V CA 1.379 63.387 62.300 -0.488 0.000 1.105 42 V CB -0.387 30.951 31.823 -0.808 0.000 0.713 42 V HN 0.250 nan 8.190 nan 0.000 0.473 43 K N 0.031 120.295 120.400 -0.227 0.000 2.001 43 K HA -0.141 4.179 4.320 -0.000 0.000 0.208 43 K C 1.967 178.499 176.600 -0.114 0.000 1.048 43 K CA 1.578 57.783 56.287 -0.137 0.000 0.932 43 K CB -0.302 32.139 32.500 -0.097 0.000 0.715 43 K HN 0.395 nan 8.250 nan 0.000 0.437 44 D N 1.314 121.646 120.400 -0.114 0.000 2.116 44 D HA -0.190 4.450 4.640 -0.000 0.000 0.193 44 D C 1.933 178.179 176.300 -0.090 0.000 0.998 44 D CA 0.984 54.932 54.000 -0.087 0.000 0.836 44 D CB -0.290 40.461 40.800 -0.081 0.000 0.951 44 D HN 0.012 nan 8.370 nan 0.000 0.449 45 L N 1.055 122.208 121.223 -0.115 0.000 2.012 45 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 45 L C 2.250 179.063 176.870 -0.094 0.000 1.073 45 L CA 1.935 56.712 54.840 -0.104 0.000 0.748 45 L CB -1.103 40.879 42.059 -0.128 0.000 0.891 45 L HN -0.040 nan 8.230 nan 0.000 0.431 46 T N -0.099 114.390 114.554 -0.108 0.000 2.759 46 T HA -0.209 4.141 4.350 -0.000 0.000 0.269 46 T C 1.794 176.451 174.700 -0.071 0.000 1.042 46 T CA 1.872 63.915 62.100 -0.096 0.000 1.140 46 T CB -0.229 68.579 68.868 -0.100 0.000 0.864 46 T HN 0.432 nan 8.240 nan 0.000 0.455 47 K N 0.943 121.306 120.400 -0.061 0.000 2.217 47 K HA 0.049 4.369 4.320 -0.000 0.000 0.202 47 K C 2.719 179.295 176.600 -0.040 0.000 1.051 47 K CA 0.951 57.212 56.287 -0.043 0.000 0.952 47 K CB -0.205 32.272 32.500 -0.038 0.000 0.736 47 K HN 0.226 nan 8.250 nan 0.000 0.453 48 S N 1.566 117.237 115.700 -0.047 0.000 2.345 48 S HA -0.139 4.331 4.470 -0.000 0.000 0.220 48 S C 1.841 176.418 174.600 -0.039 0.000 1.031 48 S CA 1.088 59.264 58.200 -0.041 0.000 0.996 48 S CB -0.031 63.142 63.200 -0.045 0.000 0.882 48 S HN 0.189 nan 8.310 nan 0.000 0.445 49 E N 0.654 120.826 120.200 -0.047 0.000 2.204 49 E HA -0.064 4.286 4.350 -0.000 0.000 0.195 49 E C 1.863 178.440 176.600 -0.038 0.000 0.990 49 E CA 0.870 57.243 56.400 -0.045 0.000 0.821 49 E CB -0.293 29.371 29.700 -0.060 0.000 0.750 49 E HN 0.619 nan 8.360 nan 0.000 0.477 50 M N 0.476 120.054 119.600 -0.037 0.000 2.619 50 M HA -0.023 4.457 4.480 -0.000 0.000 0.251 50 M C 0.988 177.277 176.300 -0.017 0.000 1.106 50 M CA 0.447 55.732 55.300 -0.025 0.000 1.086 50 M CB 0.161 32.749 32.600 -0.021 0.000 1.465 50 M HN -0.071 nan 8.290 nan 0.000 0.506 51 N N 0.000 118.688 118.700 -0.020 0.000 2.414 51 N HA 0.185 4.925 4.740 -0.000 0.000 0.177 51 N C 1.486 176.988 175.510 -0.014 0.000 1.062 51 N CA 0.663 53.704 53.050 -0.015 0.000 0.890 51 N CB 0.260 38.736 38.487 -0.017 0.000 1.070 51 N HN 0.312 nan 8.380 nan 0.000 0.454 52 I N 0.218 120.778 120.570 -0.017 0.000 2.133 52 I HA -0.109 4.061 4.170 -0.000 0.000 0.238 52 I C 0.343 176.453 176.117 -0.012 0.000 1.074 52 I CA 0.886 62.176 61.300 -0.015 0.000 1.342 52 I CB -0.031 37.958 38.000 -0.018 0.000 1.053 52 I HN 0.025 nan 8.210 nan 0.000 0.404 53 N N 0.387 119.080 118.700 -0.013 0.000 2.314 53 N HA 0.148 4.888 4.740 -0.000 0.000 0.304 53 N C 0.007 175.513 175.510 -0.006 0.000 1.073 53 N CA -0.054 52.991 53.050 -0.008 0.000 0.822 53 N CB 2.267 40.749 38.487 -0.008 0.000 1.280 53 N HN 0.094 nan 8.380 nan 0.000 0.489 54 E N 0.094 120.292 120.200 -0.002 0.000 2.489 54 E HA 0.061 4.411 4.350 -0.000 0.000 0.204 54 E C 0.465 177.069 176.600 0.007 0.000 1.006 54 E CA 0.138 56.540 56.400 0.002 0.000 0.936 54 E CB 0.378 30.079 29.700 0.002 0.000 1.002 54 E HN 0.588 nan 8.360 nan 0.000 0.488 55 S N -0.910 114.793 115.700 0.006 0.000 2.556 55 S HA 0.091 4.561 4.470 -0.000 0.000 0.216 55 S C 0.747 175.354 174.600 0.011 0.000 0.970 55 S CA -0.373 57.832 58.200 0.009 0.000 0.912 55 S CB 0.401 63.605 63.200 0.007 0.000 0.790 55 S HN -0.076 nan 8.310 nan 0.000 0.504 56 T N 5.233 119.791 114.554 0.007 0.000 2.799 56 T HA 0.260 4.610 4.350 -0.000 0.000 0.296 56 T C 0.420 175.130 174.700 0.018 0.000 0.947 56 T CA -0.468 61.635 62.100 0.005 0.000 1.141 56 T CB 0.162 69.025 68.868 -0.009 0.000 0.891 56 T HN 0.682 nan 8.240 nan 0.000 0.533 57 N N 2.598 121.317 118.700 0.032 0.000 2.327 57 N HA 0.142 4.882 4.740 -0.000 0.000 0.257 57 N C 0.851 176.417 175.510 0.093 0.000 1.281 57 N CA -0.920 52.172 53.050 0.071 0.000 0.942 57 N CB 0.114 38.647 38.487 0.077 0.000 1.199 57 N HN 0.405 nan 8.380 nan 0.000 0.532 58 F N -0.101 119.848 119.950 -0.002 0.000 2.075 58 F HA -0.160 4.367 4.527 -0.000 0.000 0.297 58 F C 2.075 177.875 175.800 -0.000 0.000 1.113 58 F CA 1.965 59.964 58.000 -0.002 0.000 1.218 58 F CB -0.725 38.275 39.000 -0.000 0.000 0.984 58 F HN 0.473 nan 8.300 nan 0.000 0.472 59 T N 0.347 115.048 114.554 0.246 0.000 2.737 59 T HA -0.270 4.080 4.350 -0.000 0.000 0.269 59 T C 1.865 176.554 174.700 -0.018 0.000 1.040 59 T CA 1.937 64.113 62.100 0.127 0.000 1.142 59 T CB -0.316 68.629 68.868 0.128 0.000 0.861 59 T HN 0.448 nan 8.240 nan 0.000 0.456 60 Q N -0.338 119.449 119.800 -0.022 0.000 2.062 60 Q HA 0.015 4.355 4.340 -0.000 0.000 0.196 60 Q C 2.465 178.411 176.000 -0.090 0.000 0.967 60 Q CA 0.763 56.542 55.803 -0.041 0.000 0.832 60 Q CB -0.136 28.591 28.738 -0.018 0.000 0.899 60 Q HN 0.405 nan 8.270 nan 0.000 0.442 61 I N 1.079 121.570 120.570 -0.132 0.000 2.151 61 I HA -0.284 3.886 4.170 -0.000 0.000 0.243 61 I C 2.422 178.407 176.117 -0.220 0.000 1.080 61 I CA 1.112 62.308 61.300 -0.172 0.000 1.339 61 I CB -1.054 36.821 38.000 -0.208 0.000 1.039 61 I HN 0.261 nan 8.210 nan 0.000 0.409 62 L N 0.796 121.815 121.223 -0.341 0.000 2.012 62 L HA -0.218 4.122 4.340 -0.000 0.000 0.210 62 L C 2.710 179.495 176.870 -0.141 0.000 1.073 62 L CA 1.903 56.561 54.840 -0.303 0.000 0.748 62 L CB -0.856 40.977 42.059 -0.377 0.000 0.891 62 L HN 0.121 nan 8.230 nan 0.000 0.431 63 S N -1.154 114.487 115.700 -0.099 0.000 2.365 63 S HA -0.235 4.235 4.470 -0.000 0.000 0.225 63 S C 1.793 176.365 174.600 -0.048 0.000 1.039 63 S CA 1.968 60.138 58.200 -0.050 0.000 1.033 63 S CB -0.673 62.508 63.200 -0.032 0.000 0.887 63 S HN 0.627 nan 8.310 nan 0.000 0.447 64 T N 1.575 116.091 114.554 -0.062 0.000 2.857 64 T HA 0.003 4.353 4.350 -0.000 0.000 0.266 64 T C 1.902 176.571 174.700 -0.052 0.000 1.048 64 T CA 1.039 63.108 62.100 -0.051 0.000 1.139 64 T CB -0.245 68.589 68.868 -0.056 0.000 0.874 64 T HN 0.202 nan 8.240 nan 0.000 0.455 65 V N 1.278 121.148 119.914 -0.074 0.000 2.488 65 V HA -0.073 4.046 4.120 -0.000 0.000 0.246 65 V C 2.464 178.534 176.094 -0.041 0.000 1.046 65 V CA 1.312 63.568 62.300 -0.074 0.000 1.053 65 V CB -0.494 31.265 31.823 -0.107 0.000 0.679 65 V HN 0.489 nan 8.190 nan 0.000 0.458 66 E N 0.175 120.358 120.200 -0.028 0.000 2.038 66 E HA -0.213 4.137 4.350 -0.000 0.000 0.195 66 E C -0.135 176.485 176.600 0.033 0.000 1.000 66 E CA 1.947 58.354 56.400 0.012 0.000 0.803 66 E CB -1.105 28.601 29.700 0.010 0.000 0.750 66 E HN 0.536 nan 8.360 nan 0.000 0.448 67 P HA -0.151 nan 4.420 nan 0.000 0.216 67 P C 0.877 178.198 177.300 0.034 0.000 1.153 67 P CA 1.393 64.509 63.100 0.026 0.000 0.848 67 P CB 0.046 31.753 31.700 0.012 0.000 0.787 68 K N -0.731 119.680 120.400 0.018 0.000 2.288 68 K HA 0.027 4.347 4.320 -0.000 0.000 0.201 68 K C 2.005 178.631 176.600 0.044 0.000 1.048 68 K CA 0.955 57.253 56.287 0.017 0.000 0.956 68 K CB -0.374 32.118 32.500 -0.013 0.000 0.746 68 K HN 0.039 nan 8.250 nan 0.000 0.461 69 A N 1.148 124.006 122.820 0.063 0.000 1.873 69 A HA -0.138 4.182 4.320 -0.000 0.000 0.215 69 A C 2.001 179.789 177.584 0.340 0.000 1.186 69 A CA 1.144 53.271 52.037 0.150 0.000 0.616 69 A CB -0.453 18.642 19.000 0.159 0.000 0.823 69 A HN 0.110 nan 8.150 nan 0.000 0.442 70 L N 0.290 121.644 121.223 0.219 0.000 2.043 70 L HA -0.211 4.129 4.340 -0.000 0.000 0.212 70 L C 2.304 179.272 176.870 0.164 0.000 1.075 70 L CA 1.803 56.745 54.840 0.169 0.000 0.752 70 L CB -0.602 41.509 42.059 0.085 0.000 0.891 70 L HN 0.334 nan 8.230 nan 0.000 0.432 71 E N -0.728 119.551 120.200 0.132 0.000 2.401 71 E HA -0.160 4.190 4.350 -0.000 0.000 0.199 71 E C 2.083 178.761 176.600 0.130 0.000 1.023 71 E CA 0.968 57.426 56.400 0.097 0.000 0.859 71 E CB -0.351 29.386 29.700 0.062 0.000 0.780 71 E HN 0.586 nan 8.360 nan 0.000 0.523 72 M N 0.597 120.335 119.600 0.230 0.000 2.541 72 M HA 0.022 4.502 4.480 -0.000 0.000 0.252 72 M C 0.839 177.355 176.300 0.359 0.000 1.125 72 M CA 0.030 55.498 55.300 0.279 0.000 1.091 72 M CB 0.273 33.015 32.600 0.237 0.000 1.420 72 M HN -0.141 nan 8.290 nan 0.000 0.486 73 V N 0.224 120.286 119.914 0.247 0.000 2.485 73 V HA 0.132 4.252 4.120 -0.000 0.000 0.287 73 V C 0.539 176.638 176.094 0.008 0.000 1.022 73 V CA -0.816 61.475 62.300 -0.014 0.000 1.067 73 V CB 0.238 31.955 31.823 -0.176 0.000 0.967 73 V HN 0.252 nan 8.190 nan 0.000 0.479 74 S N 3.362 119.064 115.700 0.003 0.000 2.554 74 S HA -0.048 4.421 4.470 -0.000 0.000 0.290 74 S C 0.973 175.564 174.600 -0.016 0.000 1.309 74 S CA 0.471 58.675 58.200 0.006 0.000 1.047 74 S CB 0.328 63.528 63.200 -0.000 0.000 0.828 74 S HN 0.936 nan 8.310 nan 0.000 0.509 75 D N 2.733 123.130 120.400 -0.005 0.000 2.178 75 D HA -0.032 4.608 4.640 -0.000 0.000 0.202 75 D C 2.101 178.389 176.300 -0.019 0.000 0.974 75 D CA 1.387 55.381 54.000 -0.011 0.000 0.841 75 D CB -0.506 40.292 40.800 -0.003 0.000 0.953 75 D HN 0.546 nan 8.370 nan 0.000 0.478 76 S N 0.223 115.914 115.700 -0.016 0.000 2.348 76 S HA -0.130 4.340 4.470 -0.000 0.000 0.221 76 S C 2.116 176.696 174.600 -0.033 0.000 1.033 76 S CA 1.512 59.700 58.200 -0.020 0.000 1.010 76 S CB -0.704 62.488 63.200 -0.013 0.000 0.891 76 S HN 0.289 nan 8.310 nan 0.000 0.442 77 T N 2.328 116.854 114.554 -0.046 0.000 2.833 77 T HA -0.040 4.310 4.350 -0.000 0.000 0.269 77 T C 1.851 176.503 174.700 -0.081 0.000 1.054 77 T CA 0.970 63.028 62.100 -0.071 0.000 1.135 77 T CB -0.181 68.626 68.868 -0.102 0.000 0.869 77 T HN 0.324 nan 8.240 nan 0.000 0.466 78 R N 0.811 121.268 120.500 -0.072 0.000 2.073 78 R HA -0.097 4.243 4.340 -0.000 0.000 0.234 78 R C 2.608 178.877 176.300 -0.052 0.000 1.134 78 R CA 1.513 57.573 56.100 -0.067 0.000 0.952 78 R CB -0.297 29.973 30.300 -0.050 0.000 0.850 78 R HN 0.538 nan 8.270 nan 0.000 0.433 79 E N 0.086 120.263 120.200 -0.039 0.000 2.048 79 E HA -0.226 4.124 4.350 -0.000 0.000 0.202 79 E C 1.654 178.234 176.600 -0.033 0.000 1.021 79 E CA 2.223 58.605 56.400 -0.029 0.000 0.825 79 E CB 0.000 29.687 29.700 -0.022 0.000 0.756 79 E HN 0.250 nan 8.360 nan 0.000 0.454 80 T N 0.732 115.263 114.554 -0.038 0.000 2.624 80 T HA -0.199 4.151 4.350 -0.000 0.000 0.268 80 T C 1.945 176.617 174.700 -0.046 0.000 1.041 80 T CA 1.767 63.844 62.100 -0.039 0.000 1.159 80 T CB -0.463 68.378 68.868 -0.045 0.000 0.863 80 T HN 0.059 nan 8.240 nan 0.000 0.434 81 V N 1.141 121.017 119.914 -0.064 0.000 2.568 81 V HA -0.124 3.996 4.120 -0.000 0.000 0.253 81 V C 2.381 178.441 176.094 -0.057 0.000 1.072 81 V CA 1.329 63.583 62.300 -0.078 0.000 1.084 81 V CB -0.605 31.155 31.823 -0.103 0.000 0.676 81 V HN 0.427 nan 8.190 nan 0.000 0.469 82 L N -0.429 120.770 121.223 -0.040 0.000 2.095 82 L HA -0.139 4.201 4.340 -0.000 0.000 0.204 82 L C 2.599 179.463 176.870 -0.009 0.000 1.080 82 L CA 1.720 56.547 54.840 -0.021 0.000 0.759 82 L CB -0.380 41.669 42.059 -0.016 0.000 0.914 82 L HN 0.317 nan 8.230 nan 0.000 0.439 83 K N -0.111 120.282 120.400 -0.012 0.000 2.032 83 K HA -0.265 4.055 4.320 -0.000 0.000 0.209 83 K C 2.023 178.627 176.600 0.006 0.000 1.048 83 K CA 1.784 58.069 56.287 -0.004 0.000 0.927 83 K CB -0.032 32.463 32.500 -0.008 0.000 0.712 83 K HN 0.352 nan 8.250 nan 0.000 0.441 84 Q N 0.410 120.207 119.800 -0.005 0.000 2.079 84 Q HA -0.113 4.227 4.340 -0.000 0.000 0.200 84 Q C 2.226 178.245 176.000 0.033 0.000 0.974 84 Q CA 1.514 57.319 55.803 0.003 0.000 0.840 84 Q CB -0.117 28.605 28.738 -0.028 0.000 0.898 84 Q HN 0.447 nan 8.270 nan 0.000 0.430 85 I N 0.689 121.271 120.570 0.019 0.000 2.361 85 I HA -0.297 3.873 4.170 -0.000 0.000 0.251 85 I C 2.509 178.694 176.117 0.114 0.000 1.133 85 I CA 0.990 62.327 61.300 0.062 0.000 1.413 85 I CB -0.027 37.992 38.000 0.031 0.000 1.073 85 I HN 0.158 nan 8.210 nan 0.000 0.424 86 R N 0.752 121.292 120.500 0.066 0.000 2.073 86 R HA -0.160 4.180 4.340 -0.000 0.000 0.229 86 R C 2.031 178.367 176.300 0.059 0.000 1.120 86 R CA 1.281 57.412 56.100 0.053 0.000 0.967 86 R CB -0.147 30.168 30.300 0.025 0.000 0.862 86 R HN 0.346 nan 8.270 nan 0.000 0.436 87 E N -0.132 120.108 120.200 0.066 0.000 2.233 87 E HA -0.246 4.104 4.350 -0.000 0.000 0.199 87 E C 1.589 178.253 176.600 0.106 0.000 1.004 87 E CA 1.232 57.672 56.400 0.068 0.000 0.819 87 E CB -0.215 29.527 29.700 0.069 0.000 0.738 87 E HN 0.371 nan 8.360 nan 0.000 0.478 88 F N 1.250 121.194 119.950 -0.011 0.000 2.317 88 F HA -0.038 4.489 4.527 -0.000 0.000 0.290 88 F C 2.038 177.826 175.800 -0.021 0.000 1.075 88 F CA 0.424 58.418 58.000 -0.010 0.000 1.380 88 F CB -0.119 38.885 39.000 0.006 0.000 1.093 88 F HN -0.057 nan 8.300 nan 0.000 0.524 89 L N -0.314 120.896 121.223 -0.022 0.000 2.141 89 L HA -0.020 4.320 4.340 -0.000 0.000 0.209 89 L C 1.748 178.517 176.870 -0.168 0.000 1.094 89 L CA 1.596 56.361 54.840 -0.126 0.000 0.763 89 L CB -1.892 40.168 42.059 0.002 0.000 0.908 89 L HN 0.108 nan 8.230 nan 0.000 0.437 90 E N 0.857 120.990 120.200 -0.111 0.000 2.219 90 E HA -0.174 4.176 4.350 -0.000 0.000 0.198 90 E C 0.358 176.870 176.600 -0.147 0.000 0.998 90 E CA 1.096 57.437 56.400 -0.099 0.000 0.818 90 E CB -0.218 29.447 29.700 -0.058 0.000 0.741 90 E HN 0.678 nan 8.360 nan 0.000 0.477 91 E N 1.114 121.173 120.200 -0.235 0.000 1.802 91 E HA 0.117 4.467 4.350 -0.000 0.000 0.265 91 E C -0.279 176.134 176.600 -0.311 0.000 1.168 91 E CA 0.052 56.292 56.400 -0.267 0.000 1.033 91 E CB 0.373 29.876 29.700 -0.329 0.000 1.095 91 E HN 0.070 nan 8.360 nan 0.000 0.436 92 I N 0.000 120.442 120.570 -0.213 0.000 2.984 92 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 92 I CA 0.000 61.182 61.300 -0.197 0.000 1.566 92 I CB 0.000 37.888 38.000 -0.187 0.000 1.214 92 I HN 0.000 nan 8.210 nan 0.000 0.494