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 2wz7_1_A DATA FIRST_RESID 2 DATA SEQUENCE GSVEDRVTQL ERISNAHSQL LTQLQQQLSD NQSDIDSLRG QIQENQYQLN DATA SEQUENCE QVVERQKQIL LQIDSL 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 2 G C 0.000 174.898 174.900 -0.004 0.000 0.946 2 G CA 0.000 45.098 45.100 -0.004 0.000 0.502 3 S N -0.493 115.205 115.700 -0.004 0.000 2.603 3 S HA 0.397 4.867 4.470 0.000 0.000 0.268 3 S C 1.531 176.128 174.600 -0.005 0.000 1.317 3 S CA 0.092 58.289 58.200 -0.004 0.000 1.012 3 S CB 1.599 64.797 63.200 -0.004 0.000 0.926 3 S HN 1.036 nan 8.310 nan 0.000 0.539 4 V N 2.198 122.110 119.914 -0.004 0.000 2.317 4 V HA -0.244 3.876 4.120 0.000 0.000 0.251 4 V C 2.868 178.958 176.094 -0.006 0.000 1.065 4 V CA 2.385 64.683 62.300 -0.005 0.000 1.049 4 V CB -1.155 30.665 31.823 -0.004 0.000 0.651 4 V HN 0.994 nan 8.190 nan 0.000 0.450 5 E N -0.050 120.146 120.200 -0.006 0.000 2.077 5 E HA -0.262 4.088 4.350 0.000 0.000 0.193 5 E C 1.763 178.358 176.600 -0.008 0.000 0.989 5 E CA 1.665 58.061 56.400 -0.006 0.000 0.800 5 E CB -0.709 28.987 29.700 -0.005 0.000 0.746 5 E HN 0.580 nan 8.360 nan 0.000 0.452 6 D N 1.333 121.729 120.400 -0.007 0.000 2.123 6 D HA -0.119 4.522 4.640 0.000 0.000 0.196 6 D C 2.144 178.438 176.300 -0.011 0.000 0.992 6 D CA 1.071 55.066 54.000 -0.009 0.000 0.833 6 D CB -0.321 40.474 40.800 -0.007 0.000 0.954 6 D HN 0.200 nan 8.370 nan 0.000 0.455 7 R N 0.242 120.736 120.500 -0.010 0.000 2.092 7 R HA -0.034 4.306 4.340 0.000 0.000 0.231 7 R C 2.413 178.704 176.300 -0.016 0.000 1.119 7 R CA 0.414 56.506 56.100 -0.012 0.000 0.970 7 R CB -0.234 30.060 30.300 -0.010 0.000 0.864 7 R HN 0.061 nan 8.270 nan 0.000 0.440 8 V N 0.342 120.247 119.914 -0.014 0.000 2.261 8 V HA -0.251 3.869 4.120 0.000 0.000 0.246 8 V C 2.061 178.143 176.094 -0.020 0.000 1.047 8 V CA 2.244 64.535 62.300 -0.016 0.000 1.015 8 V CB -0.544 31.272 31.823 -0.012 0.000 0.642 8 V HN 0.390 nan 8.190 nan 0.000 0.446 9 T N -0.657 113.887 114.554 -0.017 0.000 2.759 9 T HA -0.286 4.064 4.350 0.000 0.000 0.269 9 T C 1.931 176.616 174.700 -0.025 0.000 1.042 9 T CA 1.934 64.023 62.100 -0.019 0.000 1.140 9 T CB -0.234 68.626 68.868 -0.014 0.000 0.864 9 T HN 0.446 nan 8.240 nan 0.000 0.455 10 Q N 0.699 120.484 119.800 -0.025 0.000 2.079 10 Q HA 0.075 4.416 4.340 0.000 0.000 0.200 10 Q C 2.094 178.066 176.000 -0.048 0.000 0.974 10 Q CA 1.317 57.101 55.803 -0.031 0.000 0.840 10 Q CB -0.619 28.104 28.738 -0.025 0.000 0.898 10 Q HN 0.490 nan 8.270 nan 0.000 0.430 11 L N 0.054 121.250 121.223 -0.045 0.000 2.046 11 L HA -0.190 4.150 4.340 0.000 0.000 0.208 11 L C 2.281 179.108 176.870 -0.073 0.000 1.077 11 L CA 1.641 56.446 54.840 -0.059 0.000 0.747 11 L CB -0.288 41.747 42.059 -0.040 0.000 0.896 11 L HN 0.340 nan 8.230 nan 0.000 0.432 12 E N -0.554 119.616 120.200 -0.051 0.000 2.110 12 E HA -0.203 4.147 4.350 0.000 0.000 0.193 12 E C 2.329 178.895 176.600 -0.056 0.000 0.988 12 E CA 0.855 57.227 56.400 -0.047 0.000 0.804 12 E CB 0.087 29.769 29.700 -0.029 0.000 0.745 12 E HN 0.365 nan 8.360 nan 0.000 0.458 13 R N 0.129 120.595 120.500 -0.056 0.000 2.090 13 R HA -0.075 4.265 4.340 0.000 0.000 0.228 13 R C 2.144 178.394 176.300 -0.085 0.000 1.110 13 R CA 0.765 56.833 56.100 -0.053 0.000 0.973 13 R CB -0.094 30.183 30.300 -0.039 0.000 0.869 13 R HN 0.183 nan 8.270 nan 0.000 0.440 14 I N 0.344 120.831 120.570 -0.138 0.000 2.286 14 I HA -0.173 3.997 4.170 0.000 0.000 0.245 14 I C 2.519 178.398 176.117 -0.397 0.000 1.104 14 I CA 1.139 62.281 61.300 -0.264 0.000 1.397 14 I CB -1.357 36.459 38.000 -0.306 0.000 1.072 14 I HN 0.090 nan 8.210 nan 0.000 0.417 15 S N 2.406 117.943 115.700 -0.271 0.000 2.370 15 S HA -0.213 4.258 4.470 0.000 0.000 0.226 15 S C 1.664 176.229 174.600 -0.058 0.000 1.033 15 S CA 2.232 60.326 58.200 -0.178 0.000 1.011 15 S CB -0.435 62.715 63.200 -0.084 0.000 0.852 15 S HN 0.664 nan 8.310 nan 0.000 0.457 16 N N 1.549 120.224 118.700 -0.043 0.000 2.415 16 N HA 0.243 4.983 4.740 0.000 0.000 0.176 16 N C 1.601 177.126 175.510 0.025 0.000 1.042 16 N CA 1.064 54.115 53.050 0.002 0.000 0.902 16 N CB -0.926 37.559 38.487 -0.003 0.000 0.986 16 N HN 0.395 nan 8.380 nan 0.000 0.447 17 A N 0.895 123.723 122.820 0.014 0.000 1.940 17 A HA -0.192 4.128 4.320 0.000 0.000 0.219 17 A C 1.934 179.610 177.584 0.153 0.000 1.176 17 A CA 1.384 53.456 52.037 0.058 0.000 0.631 17 A CB -1.178 17.848 19.000 0.044 0.000 0.814 17 A HN 0.544 nan 8.150 nan 0.000 0.446 18 H N -0.789 118.281 119.070 0.000 0.000 2.321 18 H HA -0.098 4.458 4.556 0.000 0.000 0.300 18 H C 2.607 177.935 175.328 0.000 0.000 1.087 18 H CA 1.096 57.144 56.048 0.000 0.000 1.319 18 H CB 0.052 29.814 29.762 0.000 0.000 1.379 18 H HN 0.510 nan 8.280 nan 0.000 0.501 19 S N 0.630 116.411 115.700 0.135 0.000 2.387 19 S HA -0.216 4.254 4.470 0.000 0.000 0.230 19 S C 2.059 176.687 174.600 0.047 0.000 1.035 19 S CA 1.356 59.597 58.200 0.068 0.000 1.014 19 S CB -0.192 63.035 63.200 0.045 0.000 0.836 19 S HN 0.476 nan 8.310 nan 0.000 0.466 20 Q N -0.077 119.752 119.800 0.048 0.000 2.049 20 Q HA -0.012 4.328 4.340 0.000 0.000 0.198 20 Q C 2.296 178.312 176.000 0.026 0.000 0.971 20 Q CA 0.902 56.725 55.803 0.032 0.000 0.833 20 Q CB -0.361 28.396 28.738 0.031 0.000 0.896 20 Q HN 0.349 nan 8.270 nan 0.000 0.434 21 L N 1.135 122.378 121.223 0.033 0.000 2.012 21 L HA -0.192 4.148 4.340 0.000 0.000 0.210 21 L C 2.047 178.917 176.870 -0.001 0.000 1.073 21 L CA 1.590 56.438 54.840 0.014 0.000 0.748 21 L CB -0.716 41.348 42.059 0.010 0.000 0.891 21 L HN 0.213 nan 8.230 nan 0.000 0.431 22 L N -1.177 120.045 121.223 -0.000 0.000 1.990 22 L HA -0.319 4.021 4.340 0.000 0.000 0.213 22 L C 2.358 179.228 176.870 -0.000 0.000 1.072 22 L CA 2.174 57.011 54.840 -0.006 0.000 0.755 22 L CB -0.938 41.123 42.059 0.002 0.000 0.889 22 L HN 0.330 nan 8.230 nan 0.000 0.432 23 T N -1.158 113.400 114.554 0.007 0.000 2.720 23 T HA -0.262 4.089 4.350 0.000 0.000 0.268 23 T C 1.829 176.530 174.700 0.003 0.000 1.037 23 T CA 1.478 63.581 62.100 0.006 0.000 1.144 23 T CB -0.236 68.637 68.868 0.009 0.000 0.864 23 T HN 0.412 nan 8.240 nan 0.000 0.444 24 Q N 0.423 120.225 119.800 0.003 0.000 2.084 24 Q HA 0.002 4.343 4.340 0.000 0.000 0.202 24 Q C 2.439 178.438 176.000 -0.002 0.000 0.978 24 Q CA 1.131 56.935 55.803 0.001 0.000 0.844 24 Q CB -0.414 28.326 28.738 0.002 0.000 0.898 24 Q HN 0.469 nan 8.270 nan 0.000 0.426 25 L N 0.312 121.532 121.223 -0.006 0.000 2.056 25 L HA -0.221 4.119 4.340 0.000 0.000 0.207 25 L C 2.425 179.291 176.870 -0.007 0.000 1.078 25 L CA 1.191 56.026 54.840 -0.009 0.000 0.749 25 L CB -0.409 41.641 42.059 -0.016 0.000 0.901 25 L HN 0.293 nan 8.230 nan 0.000 0.433 26 Q N -0.294 119.503 119.800 -0.005 0.000 2.096 26 Q HA -0.273 4.067 4.340 0.000 0.000 0.204 26 Q C 2.292 178.290 176.000 -0.002 0.000 0.982 26 Q CA 1.721 57.522 55.803 -0.004 0.000 0.850 26 Q CB -0.095 28.642 28.738 -0.002 0.000 0.901 26 Q HN 0.518 nan 8.270 nan 0.000 0.422 27 Q N 0.094 119.893 119.800 -0.001 0.000 2.050 27 Q HA -0.208 4.133 4.340 0.000 0.000 0.202 27 Q C 2.124 178.123 176.000 -0.001 0.000 0.980 27 Q CA 1.294 57.097 55.803 -0.000 0.000 0.840 27 Q CB 0.007 28.745 28.738 0.001 0.000 0.898 27 Q HN 0.404 nan 8.270 nan 0.000 0.424 28 Q N 0.279 120.078 119.800 -0.002 0.000 2.135 28 Q HA -0.160 4.180 4.340 0.000 0.000 0.204 28 Q C 2.111 178.109 176.000 -0.003 0.000 0.981 28 Q CA 1.000 56.801 55.803 -0.002 0.000 0.856 28 Q CB -0.080 28.656 28.738 -0.003 0.000 0.902 28 Q HN 0.388 nan 8.270 nan 0.000 0.425 29 L N -0.161 121.060 121.223 -0.003 0.000 2.056 29 L HA -0.181 4.159 4.340 0.000 0.000 0.207 29 L C 2.199 179.068 176.870 -0.002 0.000 1.078 29 L CA 1.087 55.925 54.840 -0.003 0.000 0.749 29 L CB -0.120 41.936 42.059 -0.004 0.000 0.901 29 L HN 0.127 nan 8.230 nan 0.000 0.433 30 S N -0.065 115.634 115.700 -0.001 0.000 2.383 30 S HA -0.203 4.268 4.470 0.000 0.000 0.229 30 S C 1.459 176.059 174.600 0.000 0.000 1.030 30 S CA 1.472 59.672 58.200 -0.000 0.000 1.002 30 S CB -0.436 62.764 63.200 -0.000 0.000 0.829 30 S HN 0.531 nan 8.310 nan 0.000 0.467 31 D N 1.627 122.027 120.400 -0.000 0.000 2.123 31 D HA -0.075 4.565 4.640 0.000 0.000 0.196 31 D C 1.746 178.047 176.300 0.000 0.000 0.992 31 D CA 0.921 54.922 54.000 0.000 0.000 0.833 31 D CB -0.607 40.193 40.800 0.000 0.000 0.954 31 D HN 0.246 nan 8.370 nan 0.000 0.455 32 N N 0.593 119.293 118.700 -0.000 0.000 2.120 32 N HA -0.165 4.575 4.740 0.000 0.000 0.188 32 N C 1.778 177.288 175.510 0.000 0.000 1.024 32 N CA 0.827 53.877 53.050 -0.000 0.000 0.852 32 N CB -0.407 38.079 38.487 -0.001 0.000 1.003 32 N HN 0.215 nan 8.380 nan 0.000 0.424 33 Q N 0.510 120.310 119.800 0.000 0.000 2.084 33 Q HA 0.072 4.412 4.340 0.000 0.000 0.202 33 Q C 1.874 177.875 176.000 0.002 0.000 0.978 33 Q CA 1.512 57.315 55.803 0.001 0.000 0.844 33 Q CB -0.363 28.375 28.738 0.001 0.000 0.898 33 Q HN 0.153 nan 8.270 nan 0.000 0.426 34 S N 0.425 116.126 115.700 0.002 0.000 2.383 34 S HA -0.109 4.361 4.470 0.000 0.000 0.227 34 S C 1.167 175.768 174.600 0.003 0.000 1.026 34 S CA 1.163 59.365 58.200 0.002 0.000 0.981 34 S CB -0.295 62.907 63.200 0.002 0.000 0.818 34 S HN 0.507 nan 8.310 nan 0.000 0.472 35 D N 1.361 121.763 120.400 0.002 0.000 2.144 35 D HA -0.028 4.612 4.640 0.000 0.000 0.200 35 D C 1.856 178.158 176.300 0.004 0.000 0.978 35 D CA 0.595 54.597 54.000 0.003 0.000 0.833 35 D CB -0.242 40.559 40.800 0.002 0.000 0.961 35 D HN 0.258 nan 8.370 nan 0.000 0.470 36 I N 1.648 122.219 120.570 0.003 0.000 2.127 36 I HA -0.224 3.946 4.170 0.000 0.000 0.241 36 I C 1.703 177.824 176.117 0.005 0.000 1.075 36 I CA 1.347 62.649 61.300 0.004 0.000 1.334 36 I CB -0.912 37.090 38.000 0.003 0.000 1.040 36 I HN -0.040 nan 8.210 nan 0.000 0.405 37 D N 0.571 120.974 120.400 0.005 0.000 2.133 37 D HA -0.142 4.498 4.640 0.000 0.000 0.195 37 D C 2.411 178.716 176.300 0.008 0.000 0.997 37 D CA 1.349 55.352 54.000 0.007 0.000 0.840 37 D CB -0.131 40.672 40.800 0.006 0.000 0.947 37 D HN 0.194 nan 8.370 nan 0.000 0.452 38 S N 0.004 115.708 115.700 0.007 0.000 2.345 38 S HA -0.032 4.438 4.470 0.000 0.000 0.220 38 S C 2.194 176.800 174.600 0.010 0.000 1.031 38 S CA 0.481 58.686 58.200 0.008 0.000 0.996 38 S CB -0.178 63.026 63.200 0.006 0.000 0.882 38 S HN 0.237 nan 8.310 nan 0.000 0.445 39 L N 1.205 122.433 121.223 0.009 0.000 2.046 39 L HA -0.125 4.215 4.340 0.000 0.000 0.208 39 L C 2.675 179.552 176.870 0.012 0.000 1.077 39 L CA 1.453 56.298 54.840 0.010 0.000 0.747 39 L CB -0.598 41.465 42.059 0.007 0.000 0.896 39 L HN 0.291 nan 8.230 nan 0.000 0.432 40 R N 0.722 121.229 120.500 0.012 0.000 2.094 40 R HA -0.168 4.173 4.340 0.000 0.000 0.239 40 R C 2.310 178.623 176.300 0.022 0.000 1.137 40 R CA 1.874 57.983 56.100 0.015 0.000 0.943 40 R CB -0.740 29.568 30.300 0.012 0.000 0.850 40 R HN 0.324 nan 8.270 nan 0.000 0.433 41 G N 0.058 108.871 108.800 0.022 0.000 2.469 41 G HA2 -0.335 3.626 3.960 0.000 0.000 0.219 41 G HA3 -0.335 3.626 3.960 0.000 0.000 0.219 41 G C 1.343 176.263 174.900 0.034 0.000 1.150 41 G CA 0.934 46.050 45.100 0.028 0.000 0.763 41 G HN 0.457 nan 8.290 nan 0.000 0.561 42 Q N -0.545 119.270 119.800 0.026 0.000 2.016 42 Q HA 0.029 4.369 4.340 0.000 0.000 0.200 42 Q C 2.540 178.561 176.000 0.036 0.000 0.978 42 Q CA 1.130 56.949 55.803 0.027 0.000 0.833 42 Q CB -0.226 28.523 28.738 0.019 0.000 0.895 42 Q HN 0.540 nan 8.270 nan 0.000 0.427 43 I N 0.647 121.234 120.570 0.029 0.000 2.208 43 I HA -0.385 3.785 4.170 0.000 0.000 0.245 43 I C 2.053 178.194 176.117 0.039 0.000 1.097 43 I CA 1.474 62.790 61.300 0.027 0.000 1.363 43 I CB 0.055 38.063 38.000 0.014 0.000 1.051 43 I HN 0.326 nan 8.210 nan 0.000 0.413 44 Q N 0.112 119.944 119.800 0.053 0.000 2.050 44 Q HA -0.228 4.112 4.340 0.000 0.000 0.202 44 Q C 2.097 178.205 176.000 0.180 0.000 0.980 44 Q CA 1.480 57.332 55.803 0.082 0.000 0.840 44 Q CB -0.171 28.620 28.738 0.089 0.000 0.898 44 Q HN 0.444 nan 8.270 nan 0.000 0.424 45 E N 0.882 121.183 120.200 0.168 0.000 2.097 45 E HA -0.169 4.181 4.350 0.000 0.000 0.196 45 E C 1.619 178.337 176.600 0.197 0.000 1.000 45 E CA 1.051 57.566 56.400 0.191 0.000 0.804 45 E CB -0.372 29.372 29.700 0.073 0.000 0.740 45 E HN 0.352 nan 8.360 nan 0.000 0.454 46 N N 0.681 119.449 118.700 0.113 0.000 2.331 46 N HA -0.126 4.615 4.740 0.000 0.000 0.180 46 N C 1.759 177.312 175.510 0.071 0.000 1.019 46 N CA 0.689 53.787 53.050 0.080 0.000 0.881 46 N CB -0.310 38.203 38.487 0.044 0.000 0.972 46 N HN 0.128 nan 8.380 nan 0.000 0.435 47 Q N 0.101 119.931 119.800 0.050 0.000 2.197 47 Q HA -0.121 4.220 4.340 0.000 0.000 0.207 47 Q C 1.362 177.321 176.000 -0.068 0.000 0.984 47 Q CA 1.474 57.259 55.803 -0.031 0.000 0.869 47 Q CB -0.334 28.350 28.738 -0.091 0.000 0.906 47 Q HN 0.468 nan 8.270 nan 0.000 0.426 48 Y N -0.038 120.262 120.300 -0.000 0.000 2.114 48 Y HA -0.260 4.290 4.550 0.000 0.000 0.284 48 Y C 2.522 178.422 175.900 -0.000 0.000 1.143 48 Y CA 1.951 60.051 58.100 -0.000 0.000 1.135 48 Y CB -0.356 38.104 38.460 -0.000 0.000 0.980 48 Y HN 0.266 nan 8.280 nan 0.000 0.499 49 Q N -0.168 119.727 119.800 0.157 0.000 2.119 49 Q HA -0.205 4.135 4.340 0.000 0.000 0.201 49 Q C 2.174 178.202 176.000 0.047 0.000 0.972 49 Q CA 1.372 57.227 55.803 0.088 0.000 0.847 49 Q CB -0.278 28.500 28.738 0.067 0.000 0.903 49 Q HN 0.459 nan 8.270 nan 0.000 0.433 50 L N 1.351 122.593 121.223 0.031 0.000 1.976 50 L HA -0.215 4.125 4.340 0.000 0.000 0.209 50 L C 1.706 178.575 176.870 -0.002 0.000 1.071 50 L CA 1.936 56.782 54.840 0.009 0.000 0.746 50 L CB -0.793 41.265 42.059 -0.002 0.000 0.890 50 L HN 0.242 nan 8.230 nan 0.000 0.432 51 N N -0.372 118.317 118.700 -0.019 0.000 2.149 51 N HA -0.225 4.515 4.740 0.000 0.000 0.188 51 N C 1.821 177.329 175.510 -0.005 0.000 1.019 51 N CA 1.625 54.658 53.050 -0.027 0.000 0.857 51 N CB -0.327 38.120 38.487 -0.066 0.000 0.997 51 N HN 0.577 nan 8.380 nan 0.000 0.426 52 Q N 0.197 120.007 119.800 0.016 0.000 2.050 52 Q HA -0.042 4.298 4.340 0.000 0.000 0.202 52 Q C 2.150 178.160 176.000 0.016 0.000 0.980 52 Q CA 1.060 56.878 55.803 0.025 0.000 0.840 52 Q CB -0.075 28.689 28.738 0.044 0.000 0.898 52 Q HN 0.131 nan 8.270 nan 0.000 0.424 53 V N 0.265 120.188 119.914 0.016 0.000 2.295 53 V HA -0.261 3.859 4.120 0.000 0.000 0.246 53 V C 2.273 178.370 176.094 0.006 0.000 1.049 53 V CA 1.487 63.794 62.300 0.011 0.000 1.024 53 V CB -0.551 31.279 31.823 0.011 0.000 0.648 53 V HN 0.205 nan 8.190 nan 0.000 0.447 54 V N -0.002 119.913 119.914 0.002 0.000 2.250 54 V HA -0.308 3.813 4.120 0.000 0.000 0.250 54 V C 2.611 178.704 176.094 -0.001 0.000 1.060 54 V CA 2.331 64.630 62.300 -0.002 0.000 1.030 54 V CB -0.664 31.154 31.823 -0.007 0.000 0.643 54 V HN 0.582 nan 8.190 nan 0.000 0.445 55 E N -0.451 119.749 120.200 0.000 0.000 2.107 55 E HA -0.186 4.164 4.350 0.000 0.000 0.191 55 E C 2.321 178.923 176.600 0.003 0.000 0.982 55 E CA 0.846 57.246 56.400 0.001 0.000 0.809 55 E CB -0.312 29.389 29.700 0.002 0.000 0.756 55 E HN 0.403 nan 8.360 nan 0.000 0.459 56 R N 1.239 121.742 120.500 0.006 0.000 2.092 56 R HA -0.068 4.272 4.340 0.000 0.000 0.231 56 R C 2.245 178.547 176.300 0.005 0.000 1.119 56 R CA 1.240 57.344 56.100 0.006 0.000 0.970 56 R CB -0.143 30.162 30.300 0.009 0.000 0.864 56 R HN 0.188 nan 8.270 nan 0.000 0.440 57 Q N -0.115 119.687 119.800 0.004 0.000 2.096 57 Q HA -0.192 4.149 4.340 0.000 0.000 0.204 57 Q C 1.824 177.825 176.000 0.002 0.000 0.982 57 Q CA 1.912 57.717 55.803 0.003 0.000 0.850 57 Q CB -0.038 28.702 28.738 0.002 0.000 0.901 57 Q HN 0.303 nan 8.270 nan 0.000 0.422 58 K N 0.455 120.856 120.400 0.001 0.000 2.057 58 K HA -0.204 4.116 4.320 0.000 0.000 0.207 58 K C 2.140 178.741 176.600 0.001 0.000 1.049 58 K CA 1.297 57.584 56.287 0.001 0.000 0.931 58 K CB -0.073 32.427 32.500 -0.000 0.000 0.714 58 K HN 0.218 nan 8.250 nan 0.000 0.440 59 Q N 0.767 120.568 119.800 0.002 0.000 2.030 59 Q HA -0.151 4.189 4.340 0.000 0.000 0.204 59 Q C 2.196 178.197 176.000 0.002 0.000 0.986 59 Q CA 1.544 57.348 55.803 0.002 0.000 0.843 59 Q CB -0.178 28.562 28.738 0.003 0.000 0.904 59 Q HN 0.292 nan 8.270 nan 0.000 0.420 60 I N 0.587 121.159 120.570 0.003 0.000 2.113 60 I HA -0.373 3.797 4.170 0.000 0.000 0.242 60 I C 2.269 178.387 176.117 0.002 0.000 1.064 60 I CA 1.289 62.590 61.300 0.002 0.000 1.320 60 I CB -0.351 37.650 38.000 0.003 0.000 1.028 60 I HN 0.251 nan 8.210 nan 0.000 0.406 61 L N 0.004 121.228 121.223 0.001 0.000 1.989 61 L HA -0.267 4.074 4.340 0.000 0.000 0.211 61 L C 2.552 179.422 176.870 0.001 0.000 1.071 61 L CA 1.514 56.355 54.840 0.001 0.000 0.749 61 L CB -0.477 41.582 42.059 0.001 0.000 0.890 61 L HN 0.278 nan 8.230 nan 0.000 0.431 62 L N -0.516 120.708 121.223 0.001 0.000 2.127 62 L HA -0.256 4.084 4.340 0.000 0.000 0.211 62 L C 2.785 179.655 176.870 0.001 0.000 1.089 62 L CA 1.640 56.480 54.840 0.001 0.000 0.757 62 L CB -0.485 41.574 42.059 0.001 0.000 0.899 62 L HN 0.513 nan 8.230 nan 0.000 0.434 63 Q N 0.981 120.782 119.800 0.001 0.000 2.061 63 Q HA -0.169 4.172 4.340 0.000 0.000 0.195 63 Q C 2.270 178.270 176.000 0.001 0.000 0.967 63 Q CA 1.553 57.356 55.803 0.001 0.000 0.829 63 Q CB -0.550 28.189 28.738 0.002 0.000 0.900 63 Q HN 0.639 nan 8.270 nan 0.000 0.450 64 I N -0.525 120.046 120.570 0.001 0.000 2.454 64 I HA -0.155 4.015 4.170 0.000 0.000 0.254 64 I C 0.748 176.866 176.117 0.001 0.000 1.156 64 I CA 1.538 62.838 61.300 0.001 0.000 1.433 64 I CB -0.356 37.645 38.000 0.001 0.000 1.082 64 I HN -0.028 nan 8.210 nan 0.000 0.432 65 D N 1.203 121.603 120.400 0.001 0.000 2.392 65 D HA -0.038 4.603 4.640 0.000 0.000 0.228 65 D C 1.945 178.245 176.300 0.000 0.000 1.003 65 D CA 0.642 54.642 54.000 0.001 0.000 0.917 65 D CB 0.140 40.941 40.800 0.000 0.000 0.890 65 D HN 0.389 nan 8.370 nan 0.000 0.532 66 S N -0.668 115.033 115.700 0.001 0.000 2.548 66 S HA 0.172 4.643 4.470 0.000 0.000 0.215 66 S C 0.931 175.531 174.600 0.001 0.000 0.976 66 S CA -0.060 58.140 58.200 0.001 0.000 0.908 66 S CB 0.716 63.917 63.200 0.001 0.000 0.781 66 S HN 0.166 nan 8.310 nan 0.000 0.519 67 L N 0.000 121.223 121.223 0.001 0.000 2.949 67 L HA 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