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 1mnt_1_B DATA FIRST_RESID 1 DATA SEQUENCE ARDDPHFNFR MPMEVREKLK FRAEANGRSM NSELLQIVQD ALSKPSPVTG DATA SEQUENCE YRNDAERLAD EQSELV 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.601 177.584 0.029 0.000 1.274 1 A CA 0.000 52.067 52.037 0.050 0.000 0.836 1 A CB 0.000 19.044 19.000 0.072 0.000 0.831 2 R N -0.343 120.170 120.500 0.022 0.000 3.531 2 R HA -0.223 4.116 4.340 -0.001 0.000 0.280 2 R C -0.066 176.237 176.300 0.005 0.000 1.130 2 R CA 1.583 57.690 56.100 0.011 0.000 0.757 2 R CB -2.293 28.012 30.300 0.009 0.000 1.218 2 R HN 0.835 nan 8.270 nan 0.000 0.454 3 D N -0.624 119.777 120.400 0.002 0.000 1.769 3 D HA -0.053 4.586 4.640 -0.001 0.000 0.521 3 D C -1.082 175.207 176.300 -0.017 0.000 0.976 3 D CA 0.463 54.460 54.000 -0.005 0.000 1.053 3 D CB 0.520 41.319 40.800 -0.002 0.000 1.746 3 D HN 0.320 nan 8.370 nan 0.000 0.532 4 D N 1.237 121.621 120.400 -0.027 0.000 2.468 4 D HA 0.298 4.937 4.640 -0.001 0.000 0.272 4 D C -2.589 173.657 176.300 -0.090 0.000 1.221 4 D CA -1.395 52.568 54.000 -0.062 0.000 0.860 4 D CB 1.024 41.778 40.800 -0.078 0.000 1.190 4 D HN -0.016 nan 8.370 nan 0.000 0.509 5 P HA 0.155 nan 4.420 nan 0.000 0.271 5 P C -0.561 176.719 177.300 -0.034 0.000 1.216 5 P CA -0.090 63.013 63.100 0.005 0.000 0.771 5 P CB 0.690 32.423 31.700 0.055 0.000 0.864 6 H N 2.018 121.122 119.070 0.057 0.000 2.683 6 H HA 0.385 4.941 4.556 0.001 0.000 0.339 6 H C 0.148 175.572 175.328 0.160 0.000 1.081 6 H CA 0.333 56.416 56.048 0.057 0.000 1.432 6 H CB 0.152 29.938 29.762 0.040 0.000 1.462 6 H HN 0.421 nan 8.280 nan 0.000 0.557 7 F N 0.090 120.109 119.950 0.115 0.000 2.613 7 F HA 0.430 4.950 4.527 -0.013 0.000 0.314 7 F C -0.822 175.048 175.800 0.117 0.000 1.075 7 F CA -1.429 56.627 58.000 0.093 0.000 0.945 7 F CB 1.254 40.281 39.000 0.046 0.000 1.310 7 F HN 0.280 nan 8.300 nan 0.000 0.467 8 N N 2.596 121.472 118.700 0.293 0.000 2.406 8 N HA 0.095 4.834 4.740 -0.001 0.000 0.274 8 N C -1.688 173.956 175.510 0.223 0.000 1.249 8 N CA 0.382 53.540 53.050 0.179 0.000 0.951 8 N CB -0.007 38.590 38.487 0.183 0.000 1.241 8 N HN 0.548 nan 8.380 nan 0.000 0.485 9 F N 3.619 123.432 119.950 -0.230 0.000 2.430 9 F HA 0.347 4.871 4.527 -0.006 0.000 0.362 9 F C 0.233 175.974 175.800 -0.098 0.000 1.103 9 F CA -0.576 57.328 58.000 -0.161 0.000 1.045 9 F CB 0.424 39.207 39.000 -0.362 0.000 1.276 9 F HN 0.251 nan 8.300 nan 0.000 0.444 10 R N 5.763 126.172 120.500 -0.151 0.000 2.064 10 R HA -0.073 4.266 4.340 -0.001 0.000 0.372 10 R C -2.102 173.977 176.300 -0.368 0.000 1.052 10 R CA 0.337 56.349 56.100 -0.146 0.000 0.643 10 R CB -1.361 28.954 30.300 0.026 0.000 2.186 10 R HN 0.841 nan 8.270 nan 0.000 0.470 11 M N 3.596 122.995 119.600 -0.334 0.000 2.294 11 M HA 0.295 4.774 4.480 -0.001 0.000 0.280 11 M C -2.200 173.972 176.300 -0.213 0.000 1.085 11 M CA -1.682 53.371 55.300 -0.413 0.000 0.969 11 M CB 2.333 34.602 32.600 -0.550 0.000 1.770 11 M HN 0.053 nan 8.290 nan 0.000 0.485 12 P HA -0.039 nan 4.420 nan 0.000 0.266 12 P C 0.637 177.885 177.300 -0.087 0.000 1.180 12 P CA -0.136 62.909 63.100 -0.091 0.000 0.765 12 P CB 0.462 32.125 31.700 -0.063 0.000 0.806 13 M N 2.918 122.479 119.600 -0.065 0.000 2.113 13 M HA -0.239 4.240 4.480 -0.001 0.000 0.255 13 M C 1.798 178.063 176.300 -0.059 0.000 1.073 13 M CA 2.156 57.419 55.300 -0.063 0.000 1.091 13 M CB -1.333 31.243 32.600 -0.040 0.000 1.309 13 M HN 0.625 nan 8.290 nan 0.000 0.407 14 E N -0.950 119.231 120.200 -0.032 0.000 2.110 14 E HA -0.145 4.204 4.350 -0.001 0.000 0.193 14 E C 1.694 178.282 176.600 -0.020 0.000 0.988 14 E CA 2.031 58.425 56.400 -0.009 0.000 0.804 14 E CB -0.818 28.888 29.700 0.011 0.000 0.745 14 E HN 0.404 nan 8.360 nan 0.000 0.458 15 V N 1.151 121.038 119.914 -0.045 0.000 2.255 15 V HA -0.228 3.892 4.120 -0.001 0.000 0.247 15 V C 2.733 178.774 176.094 -0.087 0.000 1.051 15 V CA 2.047 64.313 62.300 -0.056 0.000 1.018 15 V CB -0.881 30.887 31.823 -0.092 0.000 0.641 15 V HN 0.227 nan 8.190 nan 0.000 0.445 16 R N -0.100 120.320 120.500 -0.134 0.000 2.115 16 R HA -0.094 4.245 4.340 -0.001 0.000 0.226 16 R C 2.314 178.499 176.300 -0.191 0.000 1.100 16 R CA 1.265 57.272 56.100 -0.155 0.000 0.980 16 R CB -0.175 30.020 30.300 -0.174 0.000 0.875 16 R HN 0.679 nan 8.270 nan 0.000 0.445 17 E N 0.302 120.375 120.200 -0.212 0.000 2.051 17 E HA -0.195 4.154 4.350 -0.001 0.000 0.192 17 E C 1.997 178.475 176.600 -0.203 0.000 0.991 17 E CA 1.399 57.569 56.400 -0.384 0.000 0.799 17 E CB 0.053 29.603 29.700 -0.250 0.000 0.748 17 E HN 0.281 nan 8.360 nan 0.000 0.449 18 K N 0.673 121.084 120.400 0.019 0.000 2.032 18 K HA -0.136 4.183 4.320 -0.001 0.000 0.209 18 K C 2.282 178.924 176.600 0.071 0.000 1.048 18 K CA 0.967 57.322 56.287 0.113 0.000 0.927 18 K CB -0.214 32.338 32.500 0.087 0.000 0.712 18 K HN 0.116 nan 8.250 nan 0.000 0.441 19 L N 1.052 122.282 121.223 0.013 0.000 2.093 19 L HA -0.179 4.160 4.340 -0.001 0.000 0.208 19 L C 2.528 179.395 176.870 -0.005 0.000 1.085 19 L CA 1.294 56.144 54.840 0.016 0.000 0.755 19 L CB -0.058 42.014 42.059 0.022 0.000 0.904 19 L HN 0.176 nan 8.230 nan 0.000 0.435 20 K N -1.154 119.202 120.400 -0.074 0.000 2.211 20 K HA -0.078 4.241 4.320 -0.001 0.000 0.201 20 K C 1.986 178.538 176.600 -0.080 0.000 1.052 20 K CA 0.426 56.650 56.287 -0.105 0.000 0.973 20 K CB 0.107 32.497 32.500 -0.183 0.000 0.766 20 K HN 0.012 nan 8.250 nan 0.000 0.466 21 F N 1.630 121.577 119.950 -0.005 0.000 1.997 21 F HA -0.139 4.385 4.527 -0.006 0.000 0.296 21 F C 2.475 178.274 175.800 -0.001 0.000 1.160 21 F CA 1.388 59.386 58.000 -0.003 0.000 1.176 21 F CB -1.095 37.902 39.000 -0.004 0.000 0.964 21 F HN -0.006 nan 8.300 nan 0.000 0.484 22 R N 0.216 120.837 120.500 0.203 0.000 2.265 22 R HA -0.359 3.980 4.340 -0.001 0.000 0.256 22 R C 2.138 178.482 176.300 0.073 0.000 1.120 22 R CA 2.017 58.180 56.100 0.104 0.000 0.956 22 R CB -0.843 29.506 30.300 0.081 0.000 0.925 22 R HN 0.371 nan 8.270 nan 0.000 0.448 23 A N 0.764 123.620 122.820 0.059 0.000 1.836 23 A HA -0.215 4.104 4.320 -0.001 0.000 0.215 23 A C 1.973 179.592 177.584 0.057 0.000 1.214 23 A CA 1.878 53.941 52.037 0.044 0.000 0.636 23 A CB -0.674 18.338 19.000 0.021 0.000 0.847 23 A HN 0.426 nan 8.150 nan 0.000 0.451 24 E N -0.250 119.994 120.200 0.073 0.000 2.107 24 E HA -0.037 4.312 4.350 -0.001 0.000 0.191 24 E C 2.349 179.019 176.600 0.117 0.000 0.982 24 E CA 1.114 57.566 56.400 0.088 0.000 0.809 24 E CB -0.937 28.813 29.700 0.083 0.000 0.756 24 E HN 0.554 nan 8.360 nan 0.000 0.459 25 A N 1.675 124.599 122.820 0.173 0.000 1.915 25 A HA -0.332 3.987 4.320 -0.001 0.000 0.220 25 A C 2.007 179.622 177.584 0.052 0.000 1.198 25 A CA 2.702 54.799 52.037 0.099 0.000 0.647 25 A CB -0.743 18.319 19.000 0.103 0.000 0.825 25 A HN 0.446 nan 8.150 nan 0.000 0.456 26 N N -4.052 114.680 118.700 0.054 0.000 2.503 26 N HA 0.348 5.087 4.740 -0.001 0.000 0.210 26 N C 0.714 176.242 175.510 0.030 0.000 1.077 26 N CA 1.194 54.265 53.050 0.035 0.000 0.855 26 N CB 0.817 39.326 38.487 0.037 0.000 1.323 26 N HN 0.737 nan 8.380 nan 0.000 0.452 27 G N 0.321 109.140 108.800 0.032 0.000 2.223 27 G HA2 -0.043 3.916 3.960 -0.001 0.000 0.200 27 G HA3 -0.043 3.916 3.960 -0.001 0.000 0.200 27 G C -0.773 174.140 174.900 0.022 0.000 1.061 27 G CA -0.613 44.502 45.100 0.025 0.000 0.790 27 G HN 0.252 nan 8.290 nan 0.000 0.498 28 R N -0.238 120.276 120.500 0.023 0.000 2.867 28 R HA 0.789 5.128 4.340 -0.001 0.000 0.268 28 R C -0.546 175.764 176.300 0.016 0.000 1.014 28 R CA -0.388 55.722 56.100 0.017 0.000 0.946 28 R CB 1.890 32.200 30.300 0.015 0.000 1.208 28 R HN 0.535 nan 8.270 nan 0.000 0.477 29 S N 0.573 116.278 115.700 0.010 0.000 2.733 29 S HA 0.225 4.694 4.470 -0.001 0.000 0.307 29 S C 0.922 175.523 174.600 0.001 0.000 1.127 29 S CA -0.805 57.399 58.200 0.006 0.000 1.097 29 S CB 1.113 64.316 63.200 0.005 0.000 1.003 29 S HN 0.677 nan 8.310 nan 0.000 0.477 30 M N 2.864 122.462 119.600 -0.002 0.000 2.116 30 M HA -0.251 4.228 4.480 -0.001 0.000 0.255 30 M C 2.177 178.475 176.300 -0.003 0.000 1.075 30 M CA 2.229 57.529 55.300 -0.000 0.000 1.087 30 M CB -0.870 31.728 32.600 -0.004 0.000 1.340 30 M HN 0.839 nan 8.290 nan 0.000 0.402 31 N N -0.217 118.478 118.700 -0.009 0.000 2.091 31 N HA -0.205 4.535 4.740 -0.001 0.000 0.193 31 N C 1.750 177.249 175.510 -0.020 0.000 1.021 31 N CA 1.741 54.779 53.050 -0.020 0.000 0.862 31 N CB -0.027 38.449 38.487 -0.019 0.000 1.018 31 N HN 0.309 nan 8.380 nan 0.000 0.429 32 S N 0.444 116.137 115.700 -0.011 0.000 2.398 32 S HA -0.247 4.222 4.470 -0.001 0.000 0.220 32 S C 1.841 176.439 174.600 -0.003 0.000 1.038 32 S CA 1.400 59.596 58.200 -0.006 0.000 1.080 32 S CB -0.585 62.614 63.200 -0.001 0.000 1.039 32 S HN 0.347 nan 8.310 nan 0.000 0.419 33 E N 0.658 120.860 120.200 0.004 0.000 2.047 33 E HA -0.104 4.245 4.350 -0.001 0.000 0.191 33 E C 2.302 178.908 176.600 0.011 0.000 0.987 33 E CA 1.048 57.454 56.400 0.010 0.000 0.799 33 E CB -0.544 29.167 29.700 0.018 0.000 0.752 33 E HN 0.568 nan 8.360 nan 0.000 0.449 34 L N 0.762 121.993 121.223 0.014 0.000 1.991 34 L HA -0.294 4.045 4.340 -0.001 0.000 0.221 34 L C 2.723 179.588 176.870 -0.009 0.000 1.079 34 L CA 1.522 56.372 54.840 0.017 0.000 0.778 34 L CB -0.458 41.620 42.059 0.032 0.000 0.893 34 L HN 0.267 nan 8.230 nan 0.000 0.437 35 L N -1.083 120.127 121.223 -0.021 0.000 2.017 35 L HA -0.284 4.056 4.340 -0.001 0.000 0.208 35 L C 2.609 179.468 176.870 -0.019 0.000 1.073 35 L CA 1.461 56.284 54.840 -0.029 0.000 0.745 35 L CB -0.360 41.679 42.059 -0.033 0.000 0.894 35 L HN 0.363 nan 8.230 nan 0.000 0.432 36 Q N -0.650 119.144 119.800 -0.010 0.000 2.167 36 Q HA -0.162 4.178 4.340 -0.001 0.000 0.202 36 Q C 1.981 177.977 176.000 -0.007 0.000 0.970 36 Q CA 1.250 57.050 55.803 -0.006 0.000 0.855 36 Q CB -0.140 28.599 28.738 0.001 0.000 0.911 36 Q HN 0.338 nan 8.270 nan 0.000 0.438 37 I N -0.915 119.653 120.570 -0.003 0.000 2.546 37 I HA -0.170 4.000 4.170 -0.001 0.000 0.255 37 I C 1.554 177.666 176.117 -0.009 0.000 1.163 37 I CA 0.752 62.050 61.300 -0.004 0.000 1.457 37 I CB 0.161 38.167 38.000 0.009 0.000 1.092 37 I HN 0.002 nan 8.210 nan 0.000 0.434 38 V N -0.375 119.531 119.914 -0.013 0.000 2.374 38 V HA -0.193 3.926 4.120 -0.001 0.000 0.241 38 V C 2.258 178.338 176.094 -0.024 0.000 1.034 38 V CA 1.362 63.649 62.300 -0.022 0.000 1.037 38 V CB -0.555 31.244 31.823 -0.041 0.000 0.682 38 V HN 0.377 nan 8.190 nan 0.000 0.463 39 Q N -0.228 119.558 119.800 -0.023 0.000 2.152 39 Q HA -0.296 4.043 4.340 -0.001 0.000 0.206 39 Q C 2.018 178.007 176.000 -0.017 0.000 0.985 39 Q CA 1.996 57.788 55.803 -0.018 0.000 0.863 39 Q CB -0.328 28.401 28.738 -0.015 0.000 0.904 39 Q HN 0.612 nan 8.270 nan 0.000 0.422 40 D N 0.351 120.739 120.400 -0.021 0.000 2.092 40 D HA -0.168 4.472 4.640 -0.001 0.000 0.193 40 D C 1.797 178.075 176.300 -0.036 0.000 0.994 40 D CA 1.737 55.717 54.000 -0.034 0.000 0.828 40 D CB -0.156 40.619 40.800 -0.042 0.000 0.963 40 D HN 0.225 nan 8.370 nan 0.000 0.450 41 A N -0.284 122.520 122.820 -0.027 0.000 1.902 41 A HA -0.070 4.249 4.320 -0.001 0.000 0.217 41 A C 2.073 179.645 177.584 -0.019 0.000 1.181 41 A CA 2.129 54.153 52.037 -0.022 0.000 0.623 41 A CB -0.450 18.544 19.000 -0.010 0.000 0.818 41 A HN 0.430 nan 8.150 nan 0.000 0.443 42 L N -2.989 118.223 121.223 -0.018 0.000 2.858 42 L HA 0.384 4.724 4.340 -0.001 0.000 0.251 42 L C 1.149 178.011 176.870 -0.013 0.000 1.149 42 L CA 1.147 55.978 54.840 -0.015 0.000 0.955 42 L CB -0.023 42.028 42.059 -0.013 0.000 1.289 42 L HN 0.196 nan 8.230 nan 0.000 0.542 43 S N -2.143 113.548 115.700 -0.014 0.000 2.701 43 S HA 0.411 4.881 4.470 -0.001 0.000 0.242 43 S C 0.662 175.258 174.600 -0.006 0.000 1.025 43 S CA 0.018 58.213 58.200 -0.008 0.000 1.016 43 S CB 0.286 63.483 63.200 -0.006 0.000 0.977 43 S HN 0.411 nan 8.310 nan 0.000 0.546 44 K N 0.543 120.932 120.400 -0.018 0.000 6.001 44 K HA -0.149 4.171 4.320 -0.001 0.000 0.277 44 K C -2.474 174.123 176.600 -0.004 0.000 0.834 44 K CA 1.345 57.616 56.287 -0.027 0.000 0.935 44 K CB -2.925 29.564 32.500 -0.019 0.000 0.754 44 K HN 0.464 nan 8.250 nan 0.000 0.818 45 P HA 0.196 nan 4.420 nan 0.000 0.281 45 P C -1.067 176.294 177.300 0.102 0.000 1.286 45 P CA 0.190 63.365 63.100 0.126 0.000 0.772 45 P CB 1.328 33.114 31.700 0.144 0.000 0.862 46 S N 5.790 121.569 115.700 0.131 0.000 2.510 46 S HA 0.216 4.686 4.470 -0.001 0.000 0.279 46 S C -1.802 172.882 174.600 0.140 0.000 1.284 46 S CA -0.780 57.493 58.200 0.121 0.000 1.059 46 S CB -0.251 63.018 63.200 0.115 0.000 0.901 46 S HN 0.434 nan 8.310 nan 0.000 0.491 47 P HA 0.153 nan 4.420 nan 0.000 0.271 47 P C 0.402 177.666 177.300 -0.061 0.000 1.380 47 P CA -0.162 62.945 63.100 0.012 0.000 0.992 47 P CB 0.535 32.239 31.700 0.007 0.000 1.230 48 V N 2.937 122.737 119.914 -0.190 0.000 2.341 48 V HA 0.005 4.125 4.120 -0.001 0.000 0.240 48 V C 1.082 177.034 176.094 -0.237 0.000 1.035 48 V CA 1.663 63.781 62.300 -0.304 0.000 1.033 48 V CB -0.548 30.907 31.823 -0.614 0.000 0.678 48 V HN 0.438 nan 8.190 nan 0.000 0.464 49 T N 0.982 115.395 114.554 -0.235 0.000 3.141 49 T HA 0.437 4.786 4.350 -0.001 0.000 0.377 49 T C 0.314 174.870 174.700 -0.240 0.000 1.258 49 T CA -0.044 61.868 62.100 -0.313 0.000 1.263 49 T CB 0.804 69.606 68.868 -0.111 0.000 1.066 49 T HN 0.385 nan 8.240 nan 0.000 0.546 50 G N 2.099 110.697 108.800 -0.337 0.000 3.636 50 G HA2 0.407 4.367 3.960 -0.001 0.000 0.260 50 G HA3 0.407 4.367 3.960 -0.001 0.000 0.260 50 G C -0.709 174.256 174.900 0.110 0.000 1.014 50 G CA -0.224 44.815 45.100 -0.102 0.000 1.797 50 G HN 0.555 nan 8.290 nan 0.000 0.637 51 Y N 0.394 120.695 120.300 0.002 0.000 2.609 51 Y HA 0.550 5.111 4.550 0.019 0.000 0.350 51 Y C 0.105 176.006 175.900 0.003 0.000 1.050 51 Y CA -1.871 56.231 58.100 0.003 0.000 1.290 51 Y CB 1.320 39.782 38.460 0.003 0.000 1.094 51 Y HN 0.296 nan 8.280 nan 0.000 0.583 52 R N 3.014 123.591 120.500 0.129 0.000 2.533 52 R HA 0.638 4.977 4.340 -0.001 0.000 0.288 52 R C -1.299 175.026 176.300 0.043 0.000 1.039 52 R CA -0.745 55.396 56.100 0.068 0.000 0.909 52 R CB 1.212 31.544 30.300 0.053 0.000 1.195 52 R HN 0.851 nan 8.270 nan 0.000 0.438 53 N N -0.221 118.493 118.700 0.023 0.000 3.465 53 N HA 0.122 4.861 4.740 -0.001 0.000 0.244 53 N C -1.460 174.049 175.510 -0.001 0.000 1.454 53 N CA -0.865 52.191 53.050 0.010 0.000 0.865 53 N CB 0.729 39.217 38.487 0.002 0.000 1.439 53 N HN 0.381 nan 8.380 nan 0.000 0.480 54 D N -0.097 120.300 120.400 -0.004 0.000 2.870 54 D HA 0.170 4.810 4.640 -0.001 0.000 0.241 54 D C 0.995 177.286 176.300 -0.014 0.000 1.234 54 D CA -0.127 53.870 54.000 -0.006 0.000 0.844 54 D CB 0.356 41.155 40.800 -0.001 0.000 1.051 54 D HN 0.600 nan 8.370 nan 0.000 0.469 55 A N 0.941 123.746 122.820 -0.025 0.000 2.067 55 A HA -0.196 4.123 4.320 -0.001 0.000 0.219 55 A C 1.992 179.567 177.584 -0.015 0.000 1.158 55 A CA 0.696 52.717 52.037 -0.026 0.000 0.661 55 A CB -0.319 18.652 19.000 -0.047 0.000 0.801 55 A HN 0.158 nan 8.150 nan 0.000 0.452 56 E N 0.101 120.295 120.200 -0.009 0.000 2.516 56 E HA -0.182 4.168 4.350 -0.001 0.000 0.206 56 E C 1.678 178.277 176.600 -0.002 0.000 1.107 56 E CA 0.990 57.388 56.400 -0.003 0.000 0.903 56 E CB -0.345 29.355 29.700 0.000 0.000 0.838 56 E HN 0.669 nan 8.360 nan 0.000 0.574 57 R N -0.483 120.016 120.500 -0.003 0.000 2.121 57 R HA 0.019 4.359 4.340 -0.001 0.000 0.206 57 R C 2.143 178.444 176.300 0.001 0.000 1.094 57 R CA 0.669 56.769 56.100 -0.000 0.000 1.055 57 R CB -0.246 30.054 30.300 -0.001 0.000 0.964 57 R HN 0.314 nan 8.270 nan 0.000 0.473 58 L N 0.142 121.365 121.223 -0.001 0.000 2.187 58 L HA 0.014 4.353 4.340 -0.001 0.000 0.213 58 L C 2.030 178.902 176.870 0.003 0.000 1.100 58 L CA 1.778 56.620 54.840 0.003 0.000 0.765 58 L CB -1.962 40.100 42.059 0.005 0.000 0.904 58 L HN 0.164 nan 8.230 nan 0.000 0.437 59 A N 1.637 124.457 122.820 -0.000 0.000 2.481 59 A HA -0.305 4.015 4.320 -0.001 0.000 0.204 59 A C 1.918 179.503 177.584 0.003 0.000 1.187 59 A CA 2.363 54.401 52.037 0.001 0.000 0.928 59 A CB -1.243 17.757 19.000 -0.001 0.000 0.788 59 A HN 0.537 nan 8.150 nan 0.000 0.548 60 D N -1.251 119.151 120.400 0.002 0.000 2.363 60 D HA 0.031 4.670 4.640 -0.001 0.000 0.226 60 D C 1.303 177.606 176.300 0.005 0.000 1.020 60 D CA 0.709 54.711 54.000 0.003 0.000 0.892 60 D CB 0.071 40.872 40.800 0.003 0.000 0.900 60 D HN 0.451 nan 8.370 nan 0.000 0.531 61 E N 0.064 120.267 120.200 0.006 0.000 2.415 61 E HA -0.065 4.284 4.350 -0.001 0.000 0.197 61 E C 1.794 178.400 176.600 0.010 0.000 1.007 61 E CA 0.139 56.544 56.400 0.008 0.000 0.890 61 E CB 0.094 29.798 29.700 0.007 0.000 0.891 61 E HN 0.093 nan 8.360 nan 0.000 0.496 62 Q N -0.379 119.427 119.800 0.011 0.000 2.389 62 Q HA 0.110 4.449 4.340 -0.001 0.000 0.204 62 Q C 1.245 177.252 176.000 0.011 0.000 0.944 62 Q CA 1.211 57.023 55.803 0.014 0.000 0.908 62 Q CB 0.242 28.991 28.738 0.018 0.000 1.002 62 Q HN 0.102 nan 8.270 nan 0.000 0.493 63 S N -1.073 114.632 115.700 0.007 0.000 2.744 63 S HA 0.215 4.684 4.470 -0.001 0.000 0.265 63 S C -0.271 174.332 174.600 0.004 0.000 1.065 63 S CA -0.366 57.837 58.200 0.005 0.000 1.191 63 S CB 0.359 63.561 63.200 0.003 0.000 1.150 63 S HN 0.394 nan 8.310 nan 0.000 0.646 64 E N 1.480 121.683 120.200 0.004 0.000 2.947 64 E HA 0.338 4.688 4.350 -0.001 0.000 0.229 64 E C 0.146 176.749 176.600 0.006 0.000 1.158 64 E CA -0.033 56.370 56.400 0.004 0.000 1.441 64 E CB 0.618 30.320 29.700 0.003 0.000 1.414 64 E HN 0.428 nan 8.360 nan 0.000 0.432 65 L N -0.647 120.580 121.223 0.007 0.000 2.590 65 L HA 0.188 4.528 4.340 -0.001 0.000 0.181 65 L C 0.581 177.456 176.870 0.008 0.000 1.134 65 L CA -0.215 54.630 54.840 0.008 0.000 0.850 65 L CB -0.246 41.818 42.059 0.010 0.000 1.172 65 L HN 0.016 nan 8.230 nan 0.000 0.498 66 V N 0.000 119.920 119.914 0.010 0.000 2.409 66 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 66 V CA 0.000 62.306 62.300 0.009 0.000 1.235 66 V CB 0.000 31.827 31.823 0.006 0.000 1.184 66 V HN 0.000 nan 8.190 nan 0.000 0.556