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 2vlo_1_A DATA FIRST_RESID 4 DATA SEQUENCE KHSISDYTEA EFLQLVTTIC NADTSSEEEL VKLVTHFEEM TEHPSGSDLI DATA SEQUENCE YYPKEGDDDS PSGIVNTVKQ WRAANGKSGF KQGLEHHHHH 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.612 176.600 0.020 0.000 0.988 4 K CA 0.000 56.208 56.287 -0.132 0.000 0.838 4 K CB 0.000 32.272 32.500 -0.380 0.000 1.064 5 H N 1.128 120.280 119.070 0.137 0.000 2.465 5 H HA 0.278 4.834 4.556 -0.000 0.000 0.289 5 H C 0.508 175.922 175.328 0.144 0.000 1.022 5 H CA 0.751 56.878 56.048 0.131 0.000 1.340 5 H CB 0.807 30.614 29.762 0.074 0.000 1.437 5 H HN 0.433 nan 8.280 nan 0.000 0.539 6 S N -1.135 114.712 115.700 0.245 0.000 2.643 6 S HA 0.152 4.622 4.470 -0.000 0.000 0.270 6 S C 0.384 175.107 174.600 0.206 0.000 1.166 6 S CA -0.878 57.426 58.200 0.174 0.000 0.815 6 S CB 0.894 64.160 63.200 0.110 0.000 1.139 6 S HN 0.156 nan 8.310 nan 0.000 0.472 7 I N 1.711 122.337 120.570 0.093 0.000 2.676 7 I HA -0.091 4.079 4.170 -0.000 0.000 0.259 7 I C 2.162 178.353 176.117 0.123 0.000 1.194 7 I CA 1.523 62.866 61.300 0.071 0.000 1.473 7 I CB -0.158 37.676 38.000 -0.278 0.000 1.096 7 I HN 0.860 nan 8.210 nan 0.000 0.443 8 S N -0.945 114.792 115.700 0.061 0.000 2.561 8 S HA -0.075 4.395 4.470 -0.000 0.000 0.225 8 S C 1.256 175.929 174.600 0.122 0.000 0.977 8 S CA 0.481 58.721 58.200 0.067 0.000 0.926 8 S CB -0.295 62.915 63.200 0.016 0.000 0.769 8 S HN 0.406 nan 8.310 nan 0.000 0.533 9 D N 0.148 120.634 120.400 0.143 0.000 2.355 9 D HA 0.141 4.781 4.640 -0.000 0.000 0.218 9 D C -0.595 175.720 176.300 0.025 0.000 1.004 9 D CA 0.429 54.465 54.000 0.059 0.000 0.880 9 D CB 0.018 40.809 40.800 -0.014 0.000 0.911 9 D HN 0.481 nan 8.370 nan 0.000 0.528 10 Y N 0.707 121.114 120.300 0.180 0.000 2.342 10 Y HA 0.190 4.739 4.550 -0.000 0.000 0.334 10 Y C 1.209 177.256 175.900 0.246 0.000 1.067 10 Y CA -0.930 57.314 58.100 0.239 0.000 1.128 10 Y CB 1.177 39.875 38.460 0.397 0.000 1.200 10 Y HN -0.263 nan 8.280 nan 0.000 0.464 11 T N -1.735 112.984 114.554 0.275 0.000 2.828 11 T HA 0.094 4.444 4.350 -0.000 0.000 0.290 11 T C 1.107 175.773 174.700 -0.055 0.000 1.019 11 T CA -0.516 61.672 62.100 0.148 0.000 1.031 11 T CB 1.140 70.050 68.868 0.069 0.000 1.001 11 T HN 0.862 nan 8.240 nan 0.000 0.531 12 E N 0.698 120.694 120.200 -0.340 0.000 2.110 12 E HA -0.149 4.201 4.350 -0.000 0.000 0.193 12 E C 2.297 178.705 176.600 -0.319 0.000 0.988 12 E CA 1.157 57.073 56.400 -0.808 0.000 0.804 12 E CB -0.560 28.805 29.700 -0.558 0.000 0.745 12 E HN 0.815 nan 8.360 nan 0.000 0.458 13 A N 1.031 123.773 122.820 -0.129 0.000 1.877 13 A HA -0.225 4.095 4.320 -0.000 0.000 0.216 13 A C 1.930 179.520 177.584 0.009 0.000 1.186 13 A CA 1.667 53.673 52.037 -0.051 0.000 0.620 13 A CB -0.526 18.458 19.000 -0.026 0.000 0.822 13 A HN 0.318 nan 8.150 nan 0.000 0.443 14 E N -1.580 118.670 120.200 0.083 0.000 2.118 14 E HA -0.187 4.163 4.350 -0.000 0.000 0.195 14 E C 1.720 178.487 176.600 0.278 0.000 0.992 14 E CA 1.275 57.797 56.400 0.203 0.000 0.804 14 E CB -0.241 29.638 29.700 0.298 0.000 0.741 14 E HN 0.681 nan 8.360 nan 0.000 0.458 15 F N 0.923 120.902 119.950 0.049 0.000 2.206 15 F HA -0.126 4.401 4.527 -0.000 0.000 0.298 15 F C 2.072 177.824 175.800 -0.081 0.000 1.090 15 F CA 0.701 58.634 58.000 -0.113 0.000 1.323 15 F CB -0.091 38.775 39.000 -0.222 0.000 1.028 15 F HN -0.006 nan 8.300 nan 0.000 0.492 16 L N 0.362 121.563 121.223 -0.037 0.000 2.042 16 L HA -0.231 4.109 4.340 -0.000 0.000 0.210 16 L C 2.318 179.132 176.870 -0.093 0.000 1.076 16 L CA 1.805 56.601 54.840 -0.073 0.000 0.749 16 L CB -0.910 41.119 42.059 -0.049 0.000 0.893 16 L HN 0.139 nan 8.230 nan 0.000 0.432 17 Q N -0.750 119.020 119.800 -0.050 0.000 2.084 17 Q HA -0.197 4.143 4.340 -0.000 0.000 0.202 17 Q C 2.278 178.235 176.000 -0.072 0.000 0.978 17 Q CA 1.824 57.603 55.803 -0.040 0.000 0.844 17 Q CB -0.715 28.026 28.738 0.005 0.000 0.898 17 Q HN 0.521 nan 8.270 nan 0.000 0.426 18 L N 0.414 121.582 121.223 -0.091 0.000 1.990 18 L HA -0.168 4.172 4.340 -0.000 0.000 0.213 18 L C 2.255 178.975 176.870 -0.250 0.000 1.072 18 L CA 1.615 56.368 54.840 -0.145 0.000 0.755 18 L CB -0.828 41.104 42.059 -0.212 0.000 0.889 18 L HN -0.042 nan 8.230 nan 0.000 0.432 19 V N -0.587 119.103 119.914 -0.374 0.000 2.343 19 V HA -0.296 3.824 4.120 -0.000 0.000 0.247 19 V C 2.482 178.421 176.094 -0.258 0.000 1.051 19 V CA 2.222 64.300 62.300 -0.369 0.000 1.036 19 V CB -1.074 30.559 31.823 -0.317 0.000 0.654 19 V HN 0.590 nan 8.190 nan 0.000 0.451 20 T N -0.612 113.833 114.554 -0.181 0.000 2.788 20 T HA -0.191 4.159 4.350 -0.000 0.000 0.268 20 T C 1.961 176.591 174.700 -0.118 0.000 1.044 20 T CA 1.989 64.010 62.100 -0.132 0.000 1.139 20 T CB -0.380 68.433 68.868 -0.091 0.000 0.867 20 T HN 0.543 nan 8.240 nan 0.000 0.454 21 T N 2.201 116.691 114.554 -0.106 0.000 2.652 21 T HA -0.038 4.312 4.350 -0.000 0.000 0.267 21 T C 1.962 176.610 174.700 -0.086 0.000 1.039 21 T CA 1.112 63.167 62.100 -0.075 0.000 1.153 21 T CB -0.457 68.380 68.868 -0.052 0.000 0.863 21 T HN 0.319 nan 8.240 nan 0.000 0.428 22 I N 0.572 121.064 120.570 -0.131 0.000 2.179 22 I HA -0.205 3.965 4.170 -0.000 0.000 0.242 22 I C 2.720 178.752 176.117 -0.141 0.000 1.088 22 I CA 0.955 62.173 61.300 -0.137 0.000 1.357 22 I CB -0.426 37.423 38.000 -0.251 0.000 1.051 22 I HN 0.333 nan 8.210 nan 0.000 0.409 23 C N 0.814 119.990 119.300 -0.208 0.000 2.425 23 C HA -0.125 4.335 4.460 -0.000 0.000 0.277 23 C C 2.304 177.228 174.990 -0.109 0.000 1.280 23 C CA 0.876 59.770 59.018 -0.206 0.000 1.744 23 C CB -1.351 26.262 27.740 -0.211 0.000 1.989 23 C HN 0.538 nan 8.230 nan 0.000 0.491 24 N N 0.487 119.136 118.700 -0.085 0.000 2.398 24 N HA 0.178 4.918 4.740 -0.000 0.000 0.188 24 N C 0.903 176.394 175.510 -0.030 0.000 1.122 24 N CA 0.904 53.922 53.050 -0.053 0.000 0.866 24 N CB -0.228 38.229 38.487 -0.051 0.000 0.970 24 N HN 0.447 nan 8.380 nan 0.000 0.462 25 A N 0.797 123.604 122.820 -0.022 0.000 2.687 25 A HA -0.186 4.134 4.320 -0.000 0.000 0.299 25 A C -0.453 177.124 177.584 -0.012 0.000 1.497 25 A CA 0.449 52.484 52.037 -0.003 0.000 0.751 25 A CB -1.877 17.127 19.000 0.008 0.000 1.048 25 A HN 0.161 nan 8.150 nan 0.000 0.464 26 D N 1.336 121.724 120.400 -0.020 0.000 2.934 26 D HA 0.301 4.941 4.640 -0.000 0.000 0.237 26 D C 0.914 177.207 176.300 -0.012 0.000 1.158 26 D CA 1.358 55.347 54.000 -0.018 0.000 0.971 26 D CB -0.166 40.619 40.800 -0.024 0.000 1.123 26 D HN 0.884 nan 8.370 nan 0.000 0.467 27 T N -3.922 110.628 114.554 -0.008 0.000 2.901 27 T HA 0.369 4.718 4.350 -0.000 0.000 0.293 27 T C 1.108 175.805 174.700 -0.005 0.000 1.084 27 T CA -0.742 61.355 62.100 -0.004 0.000 1.008 27 T CB 1.728 70.597 68.868 0.001 0.000 1.170 27 T HN -0.079 nan 8.240 nan 0.000 0.509 28 S N -0.003 115.695 115.700 -0.004 0.000 2.558 28 S HA 0.353 4.823 4.470 -0.000 0.000 0.217 28 S C 0.738 175.336 174.600 -0.004 0.000 0.975 28 S CA 0.120 58.318 58.200 -0.004 0.000 0.912 28 S CB -0.647 62.550 63.200 -0.004 0.000 0.776 28 S HN 1.408 nan 8.310 nan 0.000 0.526 29 S N -0.474 115.225 115.700 -0.002 0.000 2.565 29 S HA 0.446 4.916 4.470 -0.000 0.000 0.269 29 S C 0.249 174.847 174.600 -0.002 0.000 1.153 29 S CA -0.593 57.606 58.200 -0.003 0.000 0.835 29 S CB 1.417 64.616 63.200 -0.001 0.000 1.122 29 S HN 0.112 nan 8.310 nan 0.000 0.462 30 E N 0.850 121.046 120.200 -0.005 0.000 2.077 30 E HA -0.238 4.112 4.350 -0.000 0.000 0.193 30 E C 1.579 178.178 176.600 -0.002 0.000 0.989 30 E CA 1.589 57.984 56.400 -0.008 0.000 0.800 30 E CB -0.250 29.441 29.700 -0.014 0.000 0.746 30 E HN 0.798 nan 8.360 nan 0.000 0.452 31 E N 0.504 120.704 120.200 0.001 0.000 2.086 31 E HA -0.301 4.049 4.350 -0.000 0.000 0.200 31 E C 2.071 178.680 176.600 0.014 0.000 1.012 31 E CA 1.789 58.193 56.400 0.007 0.000 0.812 31 E CB -0.107 29.596 29.700 0.006 0.000 0.743 31 E HN 0.352 nan 8.360 nan 0.000 0.453 32 E N -0.051 120.156 120.200 0.012 0.000 2.072 32 E HA -0.206 4.144 4.350 -0.000 0.000 0.191 32 E C 2.263 178.877 176.600 0.024 0.000 0.985 32 E CA 0.902 57.311 56.400 0.015 0.000 0.801 32 E CB -0.083 29.622 29.700 0.009 0.000 0.750 32 E HN 0.249 nan 8.360 nan 0.000 0.452 33 L N 0.604 121.839 121.223 0.020 0.000 2.046 33 L HA -0.140 4.199 4.340 -0.000 0.000 0.208 33 L C 2.277 179.173 176.870 0.043 0.000 1.077 33 L CA 1.301 56.158 54.840 0.028 0.000 0.747 33 L CB -0.463 41.607 42.059 0.019 0.000 0.896 33 L HN 0.021 nan 8.230 nan 0.000 0.432 34 V N -0.211 119.722 119.914 0.031 0.000 2.295 34 V HA -0.318 3.802 4.120 -0.000 0.000 0.246 34 V C 2.570 178.705 176.094 0.067 0.000 1.049 34 V CA 2.112 64.436 62.300 0.039 0.000 1.024 34 V CB -0.695 31.139 31.823 0.020 0.000 0.648 34 V HN 0.462 nan 8.190 nan 0.000 0.447 35 K N -0.261 120.176 120.400 0.061 0.000 2.103 35 K HA -0.136 4.184 4.320 -0.000 0.000 0.207 35 K C 2.068 178.743 176.600 0.126 0.000 1.048 35 K CA 1.351 57.687 56.287 0.081 0.000 0.930 35 K CB -0.277 32.255 32.500 0.054 0.000 0.716 35 K HN 0.371 nan 8.250 nan 0.000 0.444 36 L N 0.338 121.630 121.223 0.114 0.000 2.156 36 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 36 L C 2.254 179.246 176.870 0.203 0.000 1.095 36 L CA 0.565 55.500 54.840 0.159 0.000 0.770 36 L CB -0.252 41.862 42.059 0.092 0.000 0.914 36 L HN -0.009 nan 8.230 nan 0.000 0.439 37 V N -0.486 119.521 119.914 0.155 0.000 2.295 37 V HA -0.286 3.834 4.120 -0.000 0.000 0.246 37 V C 2.550 178.798 176.094 0.256 0.000 1.049 37 V CA 2.356 64.765 62.300 0.182 0.000 1.024 37 V CB -0.710 31.214 31.823 0.169 0.000 0.648 37 V HN 0.459 nan 8.190 nan 0.000 0.447 38 T N -1.176 113.500 114.554 0.202 0.000 2.720 38 T HA -0.259 4.090 4.350 -0.000 0.000 0.268 38 T C 1.838 176.673 174.700 0.225 0.000 1.037 38 T CA 1.889 64.101 62.100 0.188 0.000 1.144 38 T CB -0.447 68.508 68.868 0.145 0.000 0.864 38 T HN 0.660 nan 8.240 nan 0.000 0.444 39 H N -0.128 119.038 119.070 0.160 0.000 2.321 39 H HA -0.107 4.449 4.556 -0.000 0.000 0.300 39 H C 2.276 177.729 175.328 0.207 0.000 1.087 39 H CA 1.664 57.814 56.048 0.171 0.000 1.319 39 H CB -0.377 29.488 29.762 0.171 0.000 1.379 39 H HN 0.417 nan 8.280 nan 0.000 0.501 40 F N 2.091 122.036 119.950 -0.008 0.000 2.091 40 F HA -0.229 4.298 4.527 -0.000 0.000 0.299 40 F C 2.362 178.161 175.800 -0.001 0.000 1.103 40 F CA 2.122 60.088 58.000 -0.057 0.000 1.228 40 F CB -0.280 38.692 39.000 -0.047 0.000 0.984 40 F HN 0.237 nan 8.300 nan 0.000 0.477 41 E N 0.045 120.293 120.200 0.081 0.000 2.085 41 E HA -0.260 4.090 4.350 -0.000 0.000 0.194 41 E C 2.089 178.628 176.600 -0.102 0.000 0.994 41 E CA 1.790 58.166 56.400 -0.039 0.000 0.801 41 E CB -0.361 29.402 29.700 0.105 0.000 0.743 41 E HN 0.631 nan 8.360 nan 0.000 0.453 42 E N -0.002 120.174 120.200 -0.040 0.000 2.106 42 E HA -0.165 4.185 4.350 -0.000 0.000 0.192 42 E C 2.093 178.648 176.600 -0.075 0.000 0.984 42 E CA 0.863 57.250 56.400 -0.021 0.000 0.806 42 E CB 0.038 29.775 29.700 0.061 0.000 0.750 42 E HN 0.206 nan 8.360 nan 0.000 0.458 43 M N 0.382 119.879 119.600 -0.171 0.000 2.077 43 M HA -0.112 4.368 4.480 -0.000 0.000 0.261 43 M C 2.741 178.904 176.300 -0.228 0.000 1.070 43 M CA 1.902 57.096 55.300 -0.176 0.000 1.125 43 M CB -1.586 30.901 32.600 -0.188 0.000 1.339 43 M HN 0.211 nan 8.290 nan 0.000 0.409 44 T N -2.030 112.319 114.554 -0.341 0.000 2.867 44 T HA -0.101 4.249 4.350 -0.000 0.000 0.268 44 T C 0.834 175.461 174.700 -0.122 0.000 1.057 44 T CA 1.302 63.212 62.100 -0.317 0.000 1.136 44 T CB -0.342 68.232 68.868 -0.490 0.000 0.874 44 T HN 0.571 nan 8.240 nan 0.000 0.466 45 E N -0.433 119.700 120.200 -0.112 0.000 3.065 45 E HA -0.261 4.089 4.350 -0.000 0.000 0.277 45 E C -0.026 176.506 176.600 -0.113 0.000 1.008 45 E CA 0.637 57.022 56.400 -0.025 0.000 0.864 45 E CB -2.261 27.488 29.700 0.081 0.000 1.439 45 E HN 0.878 nan 8.360 nan 0.000 0.445 46 H N 0.278 119.076 119.070 -0.453 0.000 2.764 46 H HA 0.070 4.626 4.556 -0.000 0.000 0.341 46 H C -1.334 173.721 175.328 -0.455 0.000 1.072 46 H CA -1.226 54.287 56.048 -0.891 0.000 1.444 46 H CB 1.010 30.261 29.762 -0.852 0.000 1.458 46 H HN -0.152 nan 8.280 nan 0.000 0.572 47 P HA -0.092 nan 4.420 nan 0.000 0.222 47 P C 0.779 178.097 177.300 0.030 0.000 1.147 47 P CA 0.935 63.976 63.100 -0.099 0.000 0.790 47 P CB 0.405 32.050 31.700 -0.092 0.000 0.780 48 S N -1.122 114.698 115.700 0.201 0.000 2.561 48 S HA 0.211 4.681 4.470 -0.000 0.000 0.225 48 S C 1.573 176.208 174.600 0.059 0.000 0.977 48 S CA 0.584 58.842 58.200 0.097 0.000 0.926 48 S CB -0.982 62.227 63.200 0.016 0.000 0.769 48 S HN 0.416 nan 8.310 nan 0.000 0.533 49 G N 2.491 111.324 108.800 0.056 0.000 2.652 49 G HA2 -0.437 3.523 3.960 -0.000 0.000 0.318 49 G HA3 -0.437 3.523 3.960 -0.000 0.000 0.318 49 G C 1.210 176.229 174.900 0.198 0.000 1.295 49 G CA 1.196 46.356 45.100 0.100 0.000 0.999 49 G HN 0.910 nan 8.290 nan 0.000 0.548 50 S N 0.071 115.908 115.700 0.228 0.000 2.469 50 S HA -0.088 4.382 4.470 -0.000 0.000 0.238 50 S C 1.598 176.352 174.600 0.256 0.000 0.998 50 S CA 2.033 60.399 58.200 0.276 0.000 0.957 50 S CB -0.197 63.182 63.200 0.300 0.000 0.764 50 S HN 0.563 nan 8.310 nan 0.000 0.514 51 D N 2.016 122.542 120.400 0.210 0.000 2.221 51 D HA -0.016 4.623 4.640 -0.000 0.000 0.204 51 D C 1.798 178.149 176.300 0.085 0.000 0.982 51 D CA 0.692 54.825 54.000 0.222 0.000 0.857 51 D CB -0.429 40.464 40.800 0.156 0.000 0.934 51 D HN 0.413 nan 8.370 nan 0.000 0.475 52 L N 0.091 121.320 121.223 0.009 0.000 2.081 52 L HA -0.193 4.147 4.340 -0.000 0.000 0.212 52 L C 2.283 179.070 176.870 -0.138 0.000 1.080 52 L CA 0.984 55.785 54.840 -0.066 0.000 0.754 52 L CB -0.277 41.785 42.059 0.006 0.000 0.893 52 L HN 0.088 nan 8.230 nan 0.000 0.433 53 I N -2.546 117.871 120.570 -0.256 0.000 2.494 53 I HA -0.200 3.970 4.170 -0.000 0.000 0.250 53 I C 1.762 177.506 176.117 -0.623 0.000 1.112 53 I CA 1.034 61.986 61.300 -0.580 0.000 1.438 53 I CB 0.012 37.421 38.000 -0.984 0.000 1.111 53 I HN 0.082 nan 8.210 nan 0.000 0.431 54 Y N -1.685 118.515 120.300 -0.167 0.000 2.462 54 Y HA 0.156 4.706 4.550 0.000 0.000 0.253 54 Y C 0.032 175.497 175.900 -0.724 0.000 1.095 54 Y CA -0.049 57.821 58.100 -0.383 0.000 1.283 54 Y CB 0.612 38.900 38.460 -0.286 0.000 1.138 54 Y HN -0.008 nan 8.280 nan 0.000 0.522 55 Y N 0.833 121.169 120.300 0.060 0.000 2.512 55 Y HA 0.323 4.873 4.550 0.000 0.000 0.326 55 Y C -2.606 173.293 175.900 -0.001 0.000 1.008 55 Y CA -2.966 55.156 58.100 0.036 0.000 1.139 55 Y CB 0.235 38.723 38.460 0.047 0.000 1.137 55 Y HN -0.112 nan 8.280 nan 0.000 0.630 56 P HA 0.032 nan 4.420 nan 0.000 0.272 56 P C -0.260 177.063 177.300 0.038 0.000 1.223 56 P CA -0.408 62.696 63.100 0.007 0.000 0.784 56 P CB 1.268 32.947 31.700 -0.036 0.000 0.923 57 K N 1.290 121.709 120.400 0.031 0.000 2.368 57 K HA 0.053 4.372 4.320 -0.000 0.000 0.282 57 K C 0.104 176.723 176.600 0.033 0.000 1.035 57 K CA -0.203 56.109 56.287 0.041 0.000 0.973 57 K CB 0.411 32.936 32.500 0.042 0.000 0.957 57 K HN 0.326 nan 8.250 nan 0.000 0.474 58 E N 2.847 123.068 120.200 0.035 0.000 2.708 58 E HA -0.010 4.340 4.350 -0.000 0.000 0.260 58 E C 0.788 177.403 176.600 0.024 0.000 0.937 58 E CA 1.275 57.692 56.400 0.027 0.000 0.953 58 E CB -0.306 29.411 29.700 0.028 0.000 0.915 58 E HN 0.931 nan 8.360 nan 0.000 0.487 59 G N 3.499 112.310 108.800 0.018 0.000 2.143 59 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.248 59 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.248 59 G C -0.179 174.732 174.900 0.018 0.000 0.991 59 G CA 0.255 45.366 45.100 0.017 0.000 0.689 59 G HN 0.684 nan 8.290 nan 0.000 0.522 60 D N 0.058 120.466 120.400 0.014 0.000 2.198 60 D HA 0.480 5.120 4.640 -0.000 0.000 0.247 60 D C -0.447 175.851 176.300 -0.002 0.000 1.010 60 D CA -0.410 53.597 54.000 0.011 0.000 0.880 60 D CB 1.409 42.215 40.800 0.010 0.000 1.209 60 D HN 0.086 nan 8.370 nan 0.000 0.451 61 D N 0.714 121.113 120.400 -0.000 0.000 2.380 61 D HA 0.053 4.693 4.640 -0.000 0.000 0.230 61 D C -0.003 176.279 176.300 -0.030 0.000 1.154 61 D CA -0.427 53.567 54.000 -0.010 0.000 0.859 61 D CB 0.594 41.395 40.800 0.001 0.000 1.045 61 D HN 0.217 nan 8.370 nan 0.000 0.495 62 D N 1.334 121.703 120.400 -0.052 0.000 2.336 62 D HA -0.020 4.620 4.640 -0.000 0.000 0.228 62 D C 0.146 176.383 176.300 -0.104 0.000 1.120 62 D CA -0.409 53.536 54.000 -0.091 0.000 0.839 62 D CB -0.491 40.238 40.800 -0.119 0.000 0.932 62 D HN 0.174 nan 8.370 nan 0.000 0.509 63 S N -0.412 115.244 115.700 -0.072 0.000 2.584 63 S HA 0.206 4.676 4.470 -0.000 0.000 0.270 63 S C -1.519 173.033 174.600 -0.080 0.000 1.346 63 S CA -0.876 57.280 58.200 -0.072 0.000 1.018 63 S CB 1.405 64.578 63.200 -0.046 0.000 0.899 63 S HN -0.194 nan 8.310 nan 0.000 0.542 64 P HA -0.103 nan 4.420 nan 0.000 0.216 64 P C 1.481 178.757 177.300 -0.040 0.000 1.154 64 P CA 1.544 64.588 63.100 -0.092 0.000 0.865 64 P CB -0.105 31.540 31.700 -0.093 0.000 0.789 65 S N -1.178 114.508 115.700 -0.024 0.000 2.387 65 S HA -0.030 4.440 4.470 -0.000 0.000 0.226 65 S C 2.161 176.777 174.600 0.027 0.000 1.026 65 S CA 1.240 59.443 58.200 0.006 0.000 0.972 65 S CB -1.314 61.886 63.200 0.001 0.000 0.814 65 S HN 0.256 nan 8.310 nan 0.000 0.477 66 G N 1.766 110.571 108.800 0.009 0.000 2.469 66 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.219 66 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.219 66 G C 1.300 176.225 174.900 0.042 0.000 1.150 66 G CA 0.861 45.972 45.100 0.018 0.000 0.763 66 G HN 0.499 nan 8.290 nan 0.000 0.561 67 I N 0.104 120.694 120.570 0.033 0.000 2.333 67 I HA -0.083 4.087 4.170 -0.000 0.000 0.246 67 I C 2.744 178.979 176.117 0.198 0.000 1.106 67 I CA 0.195 61.539 61.300 0.074 0.000 1.411 67 I CB -0.127 37.870 38.000 -0.005 0.000 1.082 67 I HN 0.017 nan 8.210 nan 0.000 0.420 68 V N 1.028 121.067 119.914 0.209 0.000 2.287 68 V HA -0.315 3.805 4.120 -0.000 0.000 0.248 68 V C 2.303 178.565 176.094 0.280 0.000 1.053 68 V CA 1.991 64.490 62.300 0.331 0.000 1.027 68 V CB -0.846 31.112 31.823 0.226 0.000 0.646 68 V HN 0.495 nan 8.190 nan 0.000 0.447 69 N N 0.019 118.827 118.700 0.181 0.000 2.120 69 N HA -0.157 4.583 4.740 -0.000 0.000 0.188 69 N C 1.896 177.502 175.510 0.160 0.000 1.024 69 N CA 2.089 55.232 53.050 0.156 0.000 0.852 69 N CB -0.184 38.365 38.487 0.103 0.000 1.003 69 N HN 0.497 nan 8.380 nan 0.000 0.424 70 T N 0.629 115.271 114.554 0.147 0.000 2.788 70 T HA -0.052 4.297 4.350 -0.000 0.000 0.268 70 T C 2.099 176.922 174.700 0.205 0.000 1.044 70 T CA 0.802 62.991 62.100 0.148 0.000 1.139 70 T CB -0.158 68.761 68.868 0.085 0.000 0.867 70 T HN -0.009 nan 8.240 nan 0.000 0.454 71 V N 1.405 121.441 119.914 0.202 0.000 2.270 71 V HA -0.155 3.965 4.120 -0.000 0.000 0.245 71 V C 2.498 178.690 176.094 0.163 0.000 1.043 71 V CA 1.689 64.105 62.300 0.193 0.000 1.014 71 V CB -0.520 31.399 31.823 0.159 0.000 0.645 71 V HN 0.419 nan 8.190 nan 0.000 0.447 72 K N -0.288 120.206 120.400 0.155 0.000 2.044 72 K HA -0.272 4.048 4.320 -0.000 0.000 0.210 72 K C 2.239 178.881 176.600 0.069 0.000 1.049 72 K CA 2.022 58.360 56.287 0.085 0.000 0.927 72 K CB -0.125 32.526 32.500 0.251 0.000 0.713 72 K HN 0.538 nan 8.250 nan 0.000 0.443 73 Q N -1.211 118.668 119.800 0.130 0.000 2.137 73 Q HA -0.162 4.178 4.340 -0.000 0.000 0.198 73 Q C 1.762 177.832 176.000 0.116 0.000 0.960 73 Q CA 1.426 57.291 55.803 0.103 0.000 0.847 73 Q CB -0.165 28.643 28.738 0.116 0.000 0.915 73 Q HN 0.492 nan 8.270 nan 0.000 0.448 74 W N 1.677 122.992 121.300 0.025 0.000 2.388 74 W HA -0.106 4.554 4.660 -0.000 0.000 0.294 74 W C 1.836 178.326 176.519 -0.048 0.000 1.212 74 W CA 1.108 58.463 57.345 0.017 0.000 1.271 74 W CB 0.169 29.700 29.460 0.119 0.000 1.126 74 W HN -0.091 nan 8.180 nan 0.000 0.535 75 R N 0.102 120.648 120.500 0.076 0.000 2.081 75 R HA -0.127 4.213 4.340 -0.000 0.000 0.235 75 R C 2.440 178.577 176.300 -0.272 0.000 1.131 75 R CA 1.507 57.494 56.100 -0.189 0.000 0.960 75 R CB -1.014 29.215 30.300 -0.118 0.000 0.856 75 R HN 0.253 nan 8.270 nan 0.000 0.436 76 A N 1.460 124.180 122.820 -0.167 0.000 1.883 76 A HA -0.150 4.169 4.320 -0.000 0.000 0.217 76 A C 2.385 179.859 177.584 -0.184 0.000 1.186 76 A CA 1.844 53.796 52.037 -0.142 0.000 0.624 76 A CB -0.695 18.261 19.000 -0.073 0.000 0.822 76 A HN 0.403 nan 8.150 nan 0.000 0.444 77 A N -0.396 122.296 122.820 -0.214 0.000 2.015 77 A HA -0.104 4.216 4.320 -0.000 0.000 0.219 77 A C 1.637 179.020 177.584 -0.336 0.000 1.163 77 A CA 1.312 53.210 52.037 -0.233 0.000 0.646 77 A CB -0.447 18.435 19.000 -0.198 0.000 0.806 77 A HN 0.613 nan 8.150 nan 0.000 0.448 78 N N -0.546 117.833 118.700 -0.536 0.000 2.276 78 N HA 0.168 4.908 4.740 -0.000 0.000 0.212 78 N C 0.823 176.106 175.510 -0.378 0.000 1.127 78 N CA 0.671 53.384 53.050 -0.563 0.000 0.834 78 N CB 0.407 38.282 38.487 -1.021 0.000 1.014 78 N HN 0.558 nan 8.380 nan 0.000 0.491 79 G N 1.673 110.303 108.800 -0.284 0.000 2.198 79 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.260 79 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.260 79 G C 0.014 174.804 174.900 -0.184 0.000 1.025 79 G CA 0.465 45.449 45.100 -0.195 0.000 0.769 79 G HN 0.313 nan 8.290 nan 0.000 0.507 80 K N 0.144 120.408 120.400 -0.226 0.000 2.168 80 K HA 0.624 4.944 4.320 -0.000 0.000 0.239 80 K C 1.053 177.560 176.600 -0.156 0.000 0.999 80 K CA -0.052 56.129 56.287 -0.177 0.000 0.900 80 K CB 1.114 33.502 32.500 -0.187 0.000 1.111 80 K HN 0.405 nan 8.250 nan 0.000 0.452 81 S N -0.352 115.269 115.700 -0.131 0.000 2.584 81 S HA 0.349 4.819 4.470 -0.000 0.000 0.270 81 S C 0.421 174.901 174.600 -0.200 0.000 1.346 81 S CA -0.595 57.528 58.200 -0.128 0.000 1.018 81 S CB 1.124 64.272 63.200 -0.088 0.000 0.899 81 S HN 0.708 nan 8.310 nan 0.000 0.542 82 G N 0.136 108.820 108.800 -0.194 0.000 2.971 82 G HA2 0.617 4.577 3.960 -0.000 0.000 0.235 82 G HA3 0.617 4.577 3.960 -0.000 0.000 0.235 82 G C -0.812 173.921 174.900 -0.278 0.000 1.351 82 G CA -1.370 43.531 45.100 -0.331 0.000 1.039 82 G HN 0.647 nan 8.290 nan 0.000 0.563 83 F N 0.693 120.620 119.950 -0.037 0.000 2.506 83 F HA 0.249 4.776 4.527 -0.000 0.000 0.351 83 F C 1.279 177.092 175.800 0.021 0.000 1.136 83 F CA -0.108 57.890 58.000 -0.003 0.000 1.298 83 F CB 0.856 39.860 39.000 0.007 0.000 1.145 83 F HN 0.131 nan 8.300 nan 0.000 0.593 84 K N 2.729 123.284 120.400 0.260 0.000 2.448 84 K HA -0.044 4.276 4.320 -0.000 0.000 0.278 84 K C -0.028 176.658 176.600 0.143 0.000 1.009 84 K CA -0.298 56.081 56.287 0.154 0.000 0.995 84 K CB 0.493 33.070 32.500 0.129 0.000 0.917 84 K HN 0.663 nan 8.250 nan 0.000 0.481 85 Q N 2.103 121.960 119.800 0.096 0.000 2.337 85 Q HA 0.104 4.444 4.340 -0.000 0.000 0.270 85 Q C -0.081 175.953 176.000 0.056 0.000 1.002 85 Q CA -0.215 55.633 55.803 0.075 0.000 0.888 85 Q CB 0.811 29.584 28.738 0.057 0.000 1.222 85 Q HN 0.774 nan 8.270 nan 0.000 0.400 86 G N 2.922 111.748 108.800 0.042 0.000 2.539 86 G HA2 0.341 4.301 3.960 -0.000 0.000 0.258 86 G HA3 0.341 4.301 3.960 -0.000 0.000 0.258 86 G C -1.093 173.814 174.900 0.012 0.000 1.202 86 G CA -0.619 44.494 45.100 0.022 0.000 0.851 86 G HN 0.671 nan 8.290 nan 0.000 0.556 87 L N 0.861 122.083 121.223 -0.001 0.000 2.337 87 L HA 0.344 4.683 4.340 -0.000 0.000 0.269 87 L C 0.532 177.372 176.870 -0.050 0.000 1.018 87 L CA -0.613 54.221 54.840 -0.011 0.000 0.876 87 L CB 0.885 42.945 42.059 0.002 0.000 1.236 87 L HN 0.654 nan 8.230 nan 0.000 0.436 88 E N 4.011 124.149 120.200 -0.103 0.000 2.415 88 E HA -0.066 4.284 4.350 -0.000 0.000 0.263 88 E C -0.620 175.781 176.600 -0.332 0.000 0.995 88 E CA -0.236 56.033 56.400 -0.218 0.000 0.915 88 E CB 0.492 30.005 29.700 -0.312 0.000 0.951 88 E HN 0.540 nan 8.360 nan 0.000 0.449 89 H N 4.407 123.266 119.070 -0.352 0.000 2.722 89 H HA 0.093 4.649 4.556 -0.000 0.000 0.328 89 H C -1.033 173.982 175.328 -0.522 0.000 1.067 89 H CA -0.068 55.759 56.048 -0.368 0.000 1.447 89 H CB 0.328 29.893 29.762 -0.328 0.000 1.469 89 H HN 0.576 nan 8.280 nan 0.000 0.544 90 H N 3.371 121.994 119.070 -0.745 0.000 2.466 90 H HA 0.122 4.678 4.556 -0.000 0.000 0.338 90 H C 0.290 175.169 175.328 -0.748 0.000 1.091 90 H CA -0.542 55.199 56.048 -0.510 0.000 1.207 90 H CB 1.131 30.725 29.762 -0.280 0.000 1.466 90 H HN 0.762 nan 8.280 nan 0.000 0.493 91 H N 0.673 119.611 119.070 -0.219 0.000 2.529 91 H HA 0.076 4.632 4.556 -0.000 0.000 0.277 91 H C -0.126 174.778 175.328 -0.707 0.000 0.999 91 H CA 0.700 56.523 56.048 -0.374 0.000 1.256 91 H CB 0.351 29.938 29.762 -0.291 0.000 1.402 91 H HN 0.606 nan 8.280 nan 0.000 0.566 92 H N -2.258 116.812 119.070 0.001 0.000 2.980 92 H HA 0.290 4.846 4.556 -0.000 0.000 0.367 92 H C -0.633 174.603 175.328 -0.153 0.000 1.206 92 H CA -0.851 55.167 56.048 -0.051 0.000 1.126 92 H CB 1.196 30.980 29.762 0.036 0.000 1.838 92 H HN 0.164 nan 8.280 nan 0.000 0.552 93 H N 0.000 119.138 119.070 0.114 0.000 2.539 93 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 93 H CA 0.000 56.065 56.048 0.028 0.000 1.023 93 H CB 0.000 29.775 29.762 0.022 0.000 1.292 93 H HN 0.000 nan 8.280 nan 0.000 0.496