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 3f6o_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAQYPEQLNG IFQALADPTR RAVLGRLSRG PATVSELAKP FDMALPSFMK DATA SEQUENCE HIHFLEDSGW IRTHKQGRVR TCAIEKEPFT AVEAWLAEQQ ELWESRT 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.263 176.300 -0.062 0.000 1.140 1 M CA 0.000 55.271 55.300 -0.048 0.000 0.988 1 M CB 0.000 32.556 32.600 -0.073 0.000 1.302 2 A N 3.926 126.727 122.820 -0.032 0.000 2.466 2 A HA 0.351 4.686 4.320 0.025 0.000 0.238 2 A C -0.061 177.485 177.584 -0.064 0.000 1.074 2 A CA 0.094 52.129 52.037 -0.003 0.000 0.774 2 A CB 0.244 19.283 19.000 0.065 0.000 1.015 2 A HN 0.813 nan 8.150 nan 0.000 0.498 3 Q N 0.214 120.000 119.800 -0.023 0.000 2.369 3 Q HA 0.063 4.418 4.340 0.025 0.000 0.295 3 Q C -1.078 174.903 176.000 -0.031 0.000 1.075 3 Q CA 0.425 56.187 55.803 -0.069 0.000 0.941 3 Q CB 0.064 28.815 28.738 0.021 0.000 1.260 3 Q HN 0.605 nan 8.270 nan 0.000 0.417 4 Y N 2.469 122.793 120.300 0.040 0.000 2.597 4 Y HA -0.048 4.517 4.550 0.024 0.000 0.336 4 Y C -1.126 174.797 175.900 0.037 0.000 1.216 4 Y CA -1.695 56.425 58.100 0.034 0.000 1.463 4 Y CB -0.140 38.328 38.460 0.014 0.000 1.303 4 Y HN 0.587 nan 8.280 nan 0.000 0.576 5 P HA -0.187 nan 4.420 nan 0.000 0.218 5 P C 0.966 178.322 177.300 0.094 0.000 1.149 5 P CA 1.687 64.868 63.100 0.135 0.000 0.817 5 P CB 0.221 31.990 31.700 0.114 0.000 0.785 6 E N 0.472 120.722 120.200 0.083 0.000 2.204 6 E HA -0.210 4.155 4.350 0.025 0.000 0.195 6 E C 1.798 178.412 176.600 0.023 0.000 0.990 6 E CA 0.999 57.421 56.400 0.037 0.000 0.821 6 E CB -0.828 28.875 29.700 0.004 0.000 0.750 6 E HN 0.299 nan 8.360 nan 0.000 0.477 7 Q N 0.593 120.417 119.800 0.040 0.000 2.079 7 Q HA 0.006 4.360 4.340 0.025 0.000 0.200 7 Q C 2.571 178.540 176.000 -0.051 0.000 0.974 7 Q CA 0.942 56.740 55.803 -0.008 0.000 0.840 7 Q CB -0.130 28.614 28.738 0.010 0.000 0.898 7 Q HN 0.405 nan 8.270 nan 0.000 0.430 8 L N 0.896 122.106 121.223 -0.022 0.000 2.179 8 L HA -0.136 4.218 4.340 0.025 0.000 0.208 8 L C 1.942 178.829 176.870 0.029 0.000 1.096 8 L CA 0.384 55.184 54.840 -0.067 0.000 0.779 8 L CB -0.430 41.633 42.059 0.006 0.000 0.922 8 L HN 0.154 nan 8.230 nan 0.000 0.443 9 N N 0.824 119.565 118.700 0.069 0.000 2.036 9 N HA -0.181 4.574 4.740 0.025 0.000 0.195 9 N C 1.853 177.444 175.510 0.134 0.000 1.037 9 N CA 1.868 54.981 53.050 0.106 0.000 0.855 9 N CB -0.819 37.709 38.487 0.068 0.000 1.033 9 N HN 0.361 nan 8.380 nan 0.000 0.423 10 G N 0.774 109.624 108.800 0.083 0.000 2.421 10 G HA2 -0.093 3.882 3.960 0.025 0.000 0.217 10 G HA3 -0.093 3.882 3.960 0.025 0.000 0.217 10 G C 1.726 176.748 174.900 0.203 0.000 1.143 10 G CA 0.180 45.356 45.100 0.126 0.000 0.784 10 G HN 0.249 nan 8.290 nan 0.000 0.541 11 I N -0.185 120.421 120.570 0.061 0.000 2.179 11 I HA -0.147 4.038 4.170 0.025 0.000 0.242 11 I C 2.382 178.624 176.117 0.210 0.000 1.088 11 I CA 1.042 62.392 61.300 0.083 0.000 1.357 11 I CB -0.191 37.613 38.000 -0.327 0.000 1.051 11 I HN 0.074 nan 8.210 nan 0.000 0.409 12 F N 0.483 120.519 119.950 0.143 0.000 2.206 12 F HA -0.198 4.344 4.527 0.025 0.000 0.298 12 F C 2.653 178.480 175.800 0.045 0.000 1.090 12 F CA 1.193 59.228 58.000 0.057 0.000 1.323 12 F CB -0.812 38.145 39.000 -0.071 0.000 1.028 12 F HN 0.057 nan 8.300 nan 0.000 0.492 13 Q N 0.788 120.751 119.800 0.271 0.000 2.135 13 Q HA -0.146 4.209 4.340 0.025 0.000 0.204 13 Q C 2.179 178.197 176.000 0.029 0.000 0.981 13 Q CA 1.814 57.711 55.803 0.156 0.000 0.856 13 Q CB -0.511 28.384 28.738 0.261 0.000 0.902 13 Q HN 0.322 nan 8.270 nan 0.000 0.425 14 A N -0.008 122.954 122.820 0.237 0.000 1.902 14 A HA -0.123 4.212 4.320 0.025 0.000 0.217 14 A C 1.957 179.431 177.584 -0.182 0.000 1.181 14 A CA 1.413 53.506 52.037 0.093 0.000 0.623 14 A CB -0.681 18.541 19.000 0.371 0.000 0.818 14 A HN 0.456 nan 8.150 nan 0.000 0.443 15 L N -0.826 120.306 121.223 -0.152 0.000 2.478 15 L HA -0.044 4.311 4.340 0.025 0.000 0.223 15 L C 2.700 179.485 176.870 -0.142 0.000 1.140 15 L CA 0.508 55.214 54.840 -0.223 0.000 0.842 15 L CB -0.396 41.578 42.059 -0.142 0.000 0.953 15 L HN 0.441 nan 8.230 nan 0.000 0.452 16 A N -0.624 122.129 122.820 -0.112 0.000 2.119 16 A HA -0.144 4.190 4.320 0.025 0.000 0.217 16 A C 0.692 178.191 177.584 -0.140 0.000 1.153 16 A CA 0.587 52.561 52.037 -0.106 0.000 0.692 16 A CB -0.420 18.527 19.000 -0.088 0.000 0.799 16 A HN 0.377 nan 8.150 nan 0.000 0.458 17 D N -1.202 119.080 120.400 -0.197 0.000 2.193 17 D HA 0.359 5.014 4.640 0.025 0.000 0.244 17 D C -1.488 174.670 176.300 -0.237 0.000 1.064 17 D CA -2.056 51.809 54.000 -0.224 0.000 0.845 17 D CB 1.727 42.354 40.800 -0.289 0.000 1.148 17 D HN -0.056 nan 8.370 nan 0.000 0.464 18 P HA -0.107 nan 4.420 nan 0.000 0.219 18 P C 1.064 178.251 177.300 -0.187 0.000 1.150 18 P CA 0.886 63.898 63.100 -0.145 0.000 0.814 18 P CB 0.222 31.875 31.700 -0.079 0.000 0.787 19 T N 0.410 114.750 114.554 -0.357 0.000 2.708 19 T HA -0.102 4.262 4.350 0.025 0.000 0.266 19 T C 2.010 176.405 174.700 -0.508 0.000 1.037 19 T CA 1.253 62.995 62.100 -0.597 0.000 1.146 19 T CB -0.427 67.853 68.868 -0.980 0.000 0.865 19 T HN 0.193 nan 8.240 nan 0.000 0.435 20 R N 0.741 120.932 120.500 -0.514 0.000 2.081 20 R HA 0.033 4.387 4.340 0.025 0.000 0.235 20 R C 2.773 178.912 176.300 -0.268 0.000 1.131 20 R CA 1.086 56.967 56.100 -0.365 0.000 0.960 20 R CB -0.219 29.878 30.300 -0.339 0.000 0.856 20 R HN 0.356 nan 8.270 nan 0.000 0.436 21 R N 0.339 120.690 120.500 -0.247 0.000 2.096 21 R HA -0.087 4.268 4.340 0.025 0.000 0.235 21 R C 2.336 178.589 176.300 -0.078 0.000 1.127 21 R CA 1.370 57.357 56.100 -0.189 0.000 0.968 21 R CB -0.358 29.851 30.300 -0.151 0.000 0.861 21 R HN 0.213 nan 8.270 nan 0.000 0.440 22 A N 0.692 123.503 122.820 -0.015 0.000 1.902 22 A HA -0.104 4.231 4.320 0.025 0.000 0.217 22 A C 2.364 180.047 177.584 0.165 0.000 1.181 22 A CA 1.287 53.399 52.037 0.125 0.000 0.623 22 A CB -0.484 18.708 19.000 0.319 0.000 0.818 22 A HN 0.108 nan 8.150 nan 0.000 0.443 23 V N 0.174 120.168 119.914 0.134 0.000 2.295 23 V HA -0.262 3.873 4.120 0.025 0.000 0.246 23 V C 2.568 178.718 176.094 0.093 0.000 1.049 23 V CA 1.973 64.367 62.300 0.156 0.000 1.024 23 V CB -0.762 31.112 31.823 0.084 0.000 0.648 23 V HN 0.573 nan 8.190 nan 0.000 0.447 24 L N 0.292 121.525 121.223 0.016 0.000 2.083 24 L HA -0.105 4.250 4.340 0.025 0.000 0.209 24 L C 2.648 179.580 176.870 0.102 0.000 1.083 24 L CA 1.695 56.561 54.840 0.043 0.000 0.752 24 L CB -1.168 40.833 42.059 -0.097 0.000 0.899 24 L HN 0.482 nan 8.230 nan 0.000 0.433 25 G N 0.003 108.847 108.800 0.074 0.000 2.440 25 G HA2 -0.334 3.641 3.960 0.025 0.000 0.218 25 G HA3 -0.334 3.641 3.960 0.025 0.000 0.218 25 G C 1.694 176.643 174.900 0.081 0.000 1.154 25 G CA 0.946 46.093 45.100 0.079 0.000 0.767 25 G HN 0.219 nan 8.290 nan 0.000 0.552 26 R N 0.528 121.083 120.500 0.092 0.000 2.066 26 R HA 0.131 4.485 4.340 0.025 0.000 0.232 26 R C 2.453 178.806 176.300 0.088 0.000 1.131 26 R CA 1.123 57.274 56.100 0.086 0.000 0.955 26 R CB -0.902 29.462 30.300 0.106 0.000 0.851 26 R HN 0.372 nan 8.270 nan 0.000 0.432 27 L N 0.377 121.665 121.223 0.109 0.000 2.362 27 L HA -0.038 4.317 4.340 0.025 0.000 0.219 27 L C 2.069 179.002 176.870 0.105 0.000 1.134 27 L CA 0.988 55.895 54.840 0.112 0.000 0.807 27 L CB -0.265 41.875 42.059 0.135 0.000 0.927 27 L HN 0.205 nan 8.230 nan 0.000 0.447 28 S N -0.158 115.604 115.700 0.104 0.000 2.399 28 S HA -0.130 4.354 4.470 0.025 0.000 0.231 28 S C 1.990 176.613 174.600 0.037 0.000 1.022 28 S CA 1.090 59.329 58.200 0.066 0.000 0.983 28 S CB -0.127 63.108 63.200 0.060 0.000 0.803 28 S HN 0.403 nan 8.310 nan 0.000 0.480 29 R N 0.448 120.974 120.500 0.043 0.000 2.276 29 R HA 0.241 4.596 4.340 0.025 0.000 0.203 29 R C 1.011 177.330 176.300 0.031 0.000 1.017 29 R CA 0.520 56.638 56.100 0.030 0.000 1.010 29 R CB 0.167 30.485 30.300 0.030 0.000 0.900 29 R HN 0.397 nan 8.270 nan 0.000 0.469 30 G N 0.070 108.895 108.800 0.043 0.000 2.359 30 G HA2 -0.044 3.931 3.960 0.025 0.000 0.314 30 G HA3 -0.044 3.931 3.960 0.025 0.000 0.314 30 G C -3.019 171.914 174.900 0.056 0.000 1.364 30 G CA -1.247 43.878 45.100 0.043 0.000 0.978 30 G HN -0.183 nan 8.290 nan 0.000 0.615 31 P HA 0.598 nan 4.420 nan 0.000 0.274 31 P C -0.137 177.201 177.300 0.064 0.000 1.256 31 P CA 0.571 63.710 63.100 0.064 0.000 0.795 31 P CB 1.609 33.343 31.700 0.058 0.000 1.038 32 A N -0.094 122.771 122.820 0.075 0.000 2.608 32 A HA 0.608 4.943 4.320 0.025 0.000 0.292 32 A C -0.285 177.350 177.584 0.085 0.000 1.066 32 A CA -0.469 51.612 52.037 0.075 0.000 0.676 32 A CB 0.585 19.635 19.000 0.084 0.000 1.277 32 A HN 0.623 nan 8.150 nan 0.000 0.413 33 T N -0.937 113.663 114.554 0.077 0.000 2.882 33 T HA 0.459 4.823 4.350 0.025 0.000 0.287 33 T C 1.242 176.008 174.700 0.111 0.000 1.014 33 T CA 0.112 62.262 62.100 0.083 0.000 1.049 33 T CB 0.944 69.849 68.868 0.062 0.000 1.001 33 T HN 1.000 nan 8.240 nan 0.000 0.525 34 V N 2.025 122.015 119.914 0.127 0.000 2.324 34 V HA -0.213 3.922 4.120 0.025 0.000 0.250 34 V C 3.120 179.303 176.094 0.149 0.000 1.060 34 V CA 2.586 65.008 62.300 0.203 0.000 1.042 34 V CB -1.291 30.642 31.823 0.183 0.000 0.650 34 V HN 1.132 nan 8.190 nan 0.000 0.450 35 S N -0.537 115.208 115.700 0.074 0.000 2.383 35 S HA -0.268 4.217 4.470 0.025 0.000 0.227 35 S C 1.952 176.544 174.600 -0.014 0.000 1.026 35 S CA 1.802 60.012 58.200 0.017 0.000 0.981 35 S CB -0.389 62.820 63.200 0.015 0.000 0.818 35 S HN 0.732 nan 8.310 nan 0.000 0.472 36 E N 1.002 121.211 120.200 0.016 0.000 2.047 36 E HA -0.074 4.290 4.350 0.025 0.000 0.191 36 E C 2.075 178.677 176.600 0.003 0.000 0.987 36 E CA 1.309 57.713 56.400 0.006 0.000 0.799 36 E CB -0.273 29.445 29.700 0.031 0.000 0.752 36 E HN 0.623 nan 8.360 nan 0.000 0.449 37 L N 0.266 121.535 121.223 0.077 0.000 2.131 37 L HA -0.135 4.220 4.340 0.025 0.000 0.210 37 L C 2.537 179.405 176.870 -0.003 0.000 1.092 37 L CA 0.947 55.891 54.840 0.173 0.000 0.759 37 L CB -0.346 41.952 42.059 0.399 0.000 0.903 37 L HN 0.202 nan 8.230 nan 0.000 0.435 38 A N -0.175 122.426 122.820 -0.366 0.000 2.016 38 A HA -0.131 4.203 4.320 0.025 0.000 0.217 38 A C 2.257 179.620 177.584 -0.367 0.000 1.162 38 A CA 0.898 52.426 52.037 -0.849 0.000 0.662 38 A CB -0.212 18.329 19.000 -0.764 0.000 0.812 38 A HN 0.284 nan 8.150 nan 0.000 0.450 39 K N -0.181 120.070 120.400 -0.249 0.000 2.089 39 K HA -0.169 4.166 4.320 0.025 0.000 0.210 39 K C -0.815 175.603 176.600 -0.304 0.000 1.048 39 K CA 1.844 58.002 56.287 -0.215 0.000 0.926 39 K CB -1.188 31.221 32.500 -0.152 0.000 0.714 39 K HN 0.400 nan 8.250 nan 0.000 0.448 40 P HA -0.061 nan 4.420 nan 0.000 0.234 40 P C -0.357 176.503 177.300 -0.732 0.000 1.167 40 P CA 0.819 63.487 63.100 -0.720 0.000 0.763 40 P CB 0.101 31.165 31.700 -1.060 0.000 0.835 41 F N 0.230 120.102 119.950 -0.130 0.000 2.458 41 F HA 0.264 4.803 4.527 0.020 0.000 0.336 41 F C 0.614 176.372 175.800 -0.070 0.000 1.114 41 F CA -1.298 56.651 58.000 -0.085 0.000 0.987 41 F CB 0.890 39.847 39.000 -0.071 0.000 1.130 41 F HN -0.299 nan 8.300 nan 0.000 0.458 42 D N 5.932 126.416 120.400 0.140 0.000 2.524 42 D HA 0.256 4.911 4.640 0.025 0.000 0.222 42 D C -0.185 176.176 176.300 0.100 0.000 1.142 42 D CA 0.229 54.276 54.000 0.078 0.000 0.973 42 D CB 0.464 41.292 40.800 0.046 0.000 1.025 42 D HN 0.574 nan 8.370 nan 0.000 0.519 43 M N -1.692 117.973 119.600 0.109 0.000 2.569 43 M HA 0.708 5.203 4.480 0.025 0.000 0.279 43 M C -1.247 175.107 176.300 0.090 0.000 1.253 43 M CA -1.182 54.183 55.300 0.108 0.000 0.867 43 M CB 1.994 34.688 32.600 0.157 0.000 1.727 43 M HN -0.048 nan 8.290 nan 0.000 0.467 44 A N 1.391 124.258 122.820 0.078 0.000 2.386 44 A HA 0.407 4.742 4.320 0.025 0.000 0.248 44 A C 0.743 178.387 177.584 0.100 0.000 1.082 44 A CA -0.563 51.514 52.037 0.067 0.000 0.789 44 A CB 0.322 19.352 19.000 0.050 0.000 1.025 44 A HN 0.996 nan 8.150 nan 0.000 0.490 45 L N 2.620 123.896 121.223 0.088 0.000 2.043 45 L HA -0.068 4.286 4.340 0.025 0.000 0.212 45 L C -0.835 176.118 176.870 0.139 0.000 1.075 45 L CA 2.521 57.439 54.840 0.129 0.000 0.752 45 L CB -1.309 40.804 42.059 0.090 0.000 0.891 45 L HN 0.538 nan 8.230 nan 0.000 0.432 46 P HA -0.130 nan 4.420 nan 0.000 0.216 46 P C 1.809 179.136 177.300 0.045 0.000 1.153 46 P CA 1.881 65.020 63.100 0.065 0.000 0.858 46 P CB -0.039 31.689 31.700 0.046 0.000 0.789 47 S N -1.486 114.245 115.700 0.052 0.000 2.382 47 S HA -0.145 4.340 4.470 0.025 0.000 0.228 47 S C 1.639 176.243 174.600 0.007 0.000 1.027 47 S CA 0.906 59.110 58.200 0.006 0.000 0.991 47 S CB -1.116 62.110 63.200 0.043 0.000 0.823 47 S HN 0.108 nan 8.310 nan 0.000 0.469 48 F N 2.281 122.221 119.950 -0.017 0.000 2.146 48 F HA -0.028 4.510 4.527 0.019 0.000 0.298 48 F C 2.077 177.850 175.800 -0.045 0.000 1.096 48 F CA 1.103 59.114 58.000 0.017 0.000 1.275 48 F CB -0.313 38.712 39.000 0.041 0.000 1.008 48 F HN 0.068 nan 8.300 nan 0.000 0.480 49 M N 0.222 119.787 119.600 -0.059 0.000 2.202 49 M HA -0.216 4.278 4.480 0.025 0.000 0.262 49 M C 2.039 178.161 176.300 -0.296 0.000 1.063 49 M CA 1.487 56.633 55.300 -0.256 0.000 1.097 49 M CB -1.214 31.322 32.600 -0.107 0.000 1.382 49 M HN 0.110 nan 8.290 nan 0.000 0.413 50 K N -0.913 119.386 120.400 -0.168 0.000 2.057 50 K HA -0.165 4.170 4.320 0.025 0.000 0.207 50 K C 1.969 178.447 176.600 -0.203 0.000 1.049 50 K CA 1.120 57.325 56.287 -0.137 0.000 0.931 50 K CB -0.138 32.221 32.500 -0.236 0.000 0.714 50 K HN 0.382 nan 8.250 nan 0.000 0.440 51 H N 0.191 119.125 119.070 -0.227 0.000 2.326 51 H HA -0.055 4.515 4.556 0.023 0.000 0.301 51 H C 2.120 177.274 175.328 -0.291 0.000 1.081 51 H CA 1.059 56.931 56.048 -0.293 0.000 1.334 51 H CB -0.094 29.380 29.762 -0.480 0.000 1.385 51 H HN 0.090 nan 8.280 nan 0.000 0.504 52 I N 0.846 121.184 120.570 -0.386 0.000 2.163 52 I HA -0.275 3.909 4.170 0.025 0.000 0.243 52 I C 2.202 178.241 176.117 -0.130 0.000 1.085 52 I CA 1.487 62.592 61.300 -0.325 0.000 1.347 52 I CB -1.305 36.425 38.000 -0.451 0.000 1.044 52 I HN 0.337 nan 8.210 nan 0.000 0.408 53 H N -0.935 118.111 119.070 -0.040 0.000 2.387 53 H HA -0.208 4.364 4.556 0.026 0.000 0.299 53 H C 2.157 177.495 175.328 0.016 0.000 1.090 53 H CA 1.562 57.602 56.048 -0.013 0.000 1.332 53 H CB -0.181 29.566 29.762 -0.024 0.000 1.386 53 H HN 0.199 nan 8.280 nan 0.000 0.516 54 F N 0.893 120.877 119.950 0.057 0.000 2.134 54 F HA -0.176 4.364 4.527 0.022 0.000 0.299 54 F C 2.014 177.850 175.800 0.059 0.000 1.097 54 F CA 0.989 59.013 58.000 0.040 0.000 1.264 54 F CB -0.139 38.871 39.000 0.017 0.000 1.001 54 F HN 0.021 nan 8.300 nan 0.000 0.479 55 L N -0.047 121.347 121.223 0.285 0.000 2.042 55 L HA -0.250 4.105 4.340 0.025 0.000 0.210 55 L C 2.437 179.411 176.870 0.173 0.000 1.076 55 L CA 1.950 56.931 54.840 0.236 0.000 0.749 55 L CB -0.691 41.441 42.059 0.121 0.000 0.893 55 L HN 0.242 nan 8.230 nan 0.000 0.432 56 E N -0.013 120.247 120.200 0.101 0.000 2.046 56 E HA -0.218 4.147 4.350 0.025 0.000 0.190 56 E C 1.711 178.315 176.600 0.007 0.000 0.982 56 E CA 1.222 57.662 56.400 0.067 0.000 0.800 56 E CB 0.179 29.925 29.700 0.077 0.000 0.756 56 E HN 0.377 nan 8.360 nan 0.000 0.449 57 D N 0.038 120.410 120.400 -0.046 0.000 2.144 57 D HA -0.134 4.521 4.640 0.025 0.000 0.199 57 D C 2.008 178.206 176.300 -0.169 0.000 0.984 57 D CA 1.539 55.458 54.000 -0.135 0.000 0.834 57 D CB -0.269 40.394 40.800 -0.227 0.000 0.955 57 D HN 0.204 nan 8.370 nan 0.000 0.465 58 S N -1.145 114.456 115.700 -0.166 0.000 2.603 58 S HA 0.247 4.731 4.470 0.025 0.000 0.220 58 S C 1.713 176.235 174.600 -0.131 0.000 0.967 58 S CA 0.668 58.798 58.200 -0.116 0.000 0.920 58 S CB 0.374 63.593 63.200 0.033 0.000 0.773 58 S HN 0.327 nan 8.310 nan 0.000 0.529 59 G N 0.017 108.760 108.800 -0.094 0.000 2.175 59 G HA2 -0.269 3.705 3.960 0.025 0.000 0.244 59 G HA3 -0.269 3.705 3.960 0.025 0.000 0.244 59 G C 0.428 175.228 174.900 -0.167 0.000 0.982 59 G CA 0.069 45.078 45.100 -0.151 0.000 0.641 59 G HN 0.568 nan 8.290 nan 0.000 0.527 60 W N 0.830 122.101 121.300 -0.049 0.000 2.436 60 W HA 0.433 5.106 4.660 0.022 0.000 0.284 60 W C 1.783 178.310 176.519 0.014 0.000 1.225 60 W CA 1.116 58.433 57.345 -0.047 0.000 1.271 60 W CB 0.156 29.574 29.460 -0.070 0.000 1.114 60 W HN 0.547 nan 8.180 nan 0.000 0.559 61 I N -3.015 117.689 120.570 0.223 0.000 3.074 61 I HA 0.614 4.799 4.170 0.025 0.000 0.310 61 I C -0.518 175.661 176.117 0.103 0.000 1.153 61 I CA -1.505 59.892 61.300 0.162 0.000 0.993 61 I CB 2.116 40.203 38.000 0.146 0.000 1.237 61 I HN -0.367 nan 8.210 nan 0.000 0.443 62 R N 1.600 122.156 120.500 0.093 0.000 2.670 62 R HA 0.673 5.028 4.340 0.025 0.000 0.289 62 R C -0.896 175.459 176.300 0.091 0.000 0.965 62 R CA -0.659 55.489 56.100 0.079 0.000 0.899 62 R CB 2.429 32.770 30.300 0.067 0.000 1.173 62 R HN 0.907 nan 8.270 nan 0.000 0.456 63 T N -1.284 113.328 114.554 0.097 0.000 2.916 63 T HA 0.446 4.811 4.350 0.025 0.000 0.292 63 T C -1.112 173.682 174.700 0.156 0.000 1.055 63 T CA -0.846 61.319 62.100 0.109 0.000 1.009 63 T CB 2.008 70.924 68.868 0.080 0.000 1.118 63 T HN 0.753 nan 8.240 nan 0.000 0.497 64 H N 0.044 119.140 119.070 0.044 0.000 2.966 64 H HA 0.540 5.106 4.556 0.018 0.000 0.347 64 H C -1.066 174.287 175.328 0.040 0.000 1.048 64 H CA -0.606 55.465 56.048 0.039 0.000 1.295 64 H CB 1.633 31.415 29.762 0.033 0.000 1.744 64 H HN 0.806 nan 8.280 nan 0.000 0.513 65 K N 4.003 124.078 120.400 -0.542 0.000 2.185 65 K HA 0.326 4.660 4.320 0.025 0.000 0.269 65 K C -1.105 175.214 176.600 -0.468 0.000 0.987 65 K CA -0.780 55.299 56.287 -0.348 0.000 0.865 65 K CB 1.142 33.537 32.500 -0.175 0.000 1.090 65 K HN 0.684 nan 8.250 nan 0.000 0.450 66 Q N 3.404 123.097 119.800 -0.178 0.000 2.337 66 Q HA 0.379 4.734 4.340 0.025 0.000 0.260 66 Q C -0.126 175.864 176.000 -0.016 0.000 0.982 66 Q CA 0.360 56.128 55.803 -0.059 0.000 0.734 66 Q CB 1.486 30.266 28.738 0.070 0.000 1.272 66 Q HN 0.923 nan 8.270 nan 0.000 0.461 67 G N 2.314 111.104 108.800 -0.017 0.000 2.531 67 G HA2 -0.387 3.588 3.960 0.025 0.000 0.274 67 G HA3 -0.387 3.588 3.960 0.025 0.000 0.274 67 G C 0.387 175.283 174.900 -0.006 0.000 1.159 67 G CA 0.567 45.665 45.100 -0.003 0.000 0.969 67 G HN 1.056 nan 8.290 nan 0.000 0.554 68 R N -0.606 119.897 120.500 0.005 0.000 2.334 68 R HA 0.680 5.035 4.340 0.025 0.000 0.220 68 R C 0.855 177.163 176.300 0.014 0.000 0.917 68 R CA 1.444 57.550 56.100 0.009 0.000 1.073 68 R CB -0.194 30.114 30.300 0.013 0.000 1.056 68 R HN 1.414 nan 8.270 nan 0.000 0.506 69 V N 0.999 120.920 119.914 0.012 0.000 2.398 69 V HA 0.495 4.630 4.120 0.025 0.000 0.286 69 V C -0.109 175.996 176.094 0.017 0.000 1.026 69 V CA -1.015 61.299 62.300 0.023 0.000 0.868 69 V CB 1.548 33.391 31.823 0.032 0.000 0.982 69 V HN 0.526 nan 8.190 nan 0.000 0.443 70 R N 3.148 123.668 120.500 0.032 0.000 2.337 70 R HA 0.518 4.873 4.340 0.025 0.000 0.319 70 R C -0.055 176.285 176.300 0.068 0.000 0.954 70 R CA -0.307 55.813 56.100 0.034 0.000 0.840 70 R CB 1.309 31.628 30.300 0.031 0.000 1.164 70 R HN 0.891 nan 8.270 nan 0.000 0.472 71 T N 0.458 115.068 114.554 0.092 0.000 2.909 71 T HA 0.488 4.853 4.350 0.025 0.000 0.289 71 T C 0.026 174.789 174.700 0.106 0.000 1.005 71 T CA -0.582 61.580 62.100 0.103 0.000 1.084 71 T CB 0.965 69.901 68.868 0.114 0.000 0.975 71 T HN 0.517 nan 8.240 nan 0.000 0.509 72 C N 2.028 121.386 119.300 0.098 0.000 2.563 72 C HA 0.967 5.442 4.460 0.025 0.000 0.314 72 C C 0.301 175.348 174.990 0.096 0.000 1.199 72 C CA -0.710 58.367 59.018 0.098 0.000 1.564 72 C CB 0.669 28.470 27.740 0.101 0.000 2.173 72 C HN 1.283 nan 8.230 nan 0.000 0.485 73 A N 2.161 125.040 122.820 0.098 0.000 2.515 73 A HA 0.792 5.127 4.320 0.025 0.000 0.298 73 A C -0.911 176.746 177.584 0.122 0.000 1.059 73 A CA -0.444 51.652 52.037 0.098 0.000 0.698 73 A CB 0.853 19.900 19.000 0.079 0.000 1.289 73 A HN 0.929 nan 8.150 nan 0.000 0.404 74 I N 1.014 121.670 120.570 0.144 0.000 2.696 74 I HA 0.235 4.420 4.170 0.025 0.000 0.284 74 I C -0.159 176.071 176.117 0.189 0.000 1.129 74 I CA 0.035 61.461 61.300 0.210 0.000 1.410 74 I CB 0.645 38.803 38.000 0.263 0.000 1.399 74 I HN 0.594 nan 8.210 nan 0.000 0.579 75 E N 5.553 125.891 120.200 0.229 0.000 2.207 75 E HA 0.263 4.627 4.350 0.025 0.000 0.270 75 E C -0.138 176.605 176.600 0.238 0.000 0.927 75 E CA -0.652 55.840 56.400 0.154 0.000 0.799 75 E CB 1.825 31.562 29.700 0.062 0.000 1.172 75 E HN 0.395 nan 8.360 nan 0.000 0.404 76 K N 1.414 121.909 120.400 0.158 0.000 2.334 76 K HA 0.049 4.384 4.320 0.025 0.000 0.195 76 K C 1.400 178.082 176.600 0.137 0.000 1.045 76 K CA 0.398 56.819 56.287 0.223 0.000 1.004 76 K CB 0.230 32.783 32.500 0.088 0.000 0.837 76 K HN 0.321 nan 8.250 nan 0.000 0.510 77 E N 0.589 120.780 120.200 -0.015 0.000 2.070 77 E HA -0.146 4.219 4.350 0.025 0.000 0.197 77 E C -0.982 175.471 176.600 -0.244 0.000 1.004 77 E CA 1.569 57.907 56.400 -0.103 0.000 0.805 77 E CB -1.311 28.314 29.700 -0.124 0.000 0.744 77 E HN 0.199 nan 8.360 nan 0.000 0.451 78 P HA -0.130 nan 4.420 nan 0.000 0.218 78 P C 0.806 177.668 177.300 -0.729 0.000 1.148 78 P CA 1.002 63.510 63.100 -0.986 0.000 0.822 78 P CB -0.051 30.311 31.700 -2.230 0.000 0.784 79 F N -0.514 119.213 119.950 -0.372 0.000 2.126 79 F HA -0.200 4.340 4.527 0.022 0.000 0.299 79 F C 2.348 178.141 175.800 -0.011 0.000 1.096 79 F CA 1.664 59.666 58.000 0.003 0.000 1.255 79 F CB -1.554 37.508 39.000 0.103 0.000 0.997 79 F HN -0.097 nan 8.300 nan 0.000 0.479 80 T N -0.284 114.345 114.554 0.125 0.000 2.746 80 T HA -0.181 4.184 4.350 0.025 0.000 0.267 80 T C 2.257 176.976 174.700 0.032 0.000 1.039 80 T CA 1.232 63.375 62.100 0.070 0.000 1.142 80 T CB -0.628 68.259 68.868 0.031 0.000 0.866 80 T HN 0.309 nan 8.240 nan 0.000 0.444 81 A N 1.002 123.788 122.820 -0.056 0.000 1.883 81 A HA -0.075 4.260 4.320 0.025 0.000 0.217 81 A C 2.586 180.179 177.584 0.016 0.000 1.186 81 A CA 1.547 53.546 52.037 -0.064 0.000 0.624 81 A CB -1.084 17.801 19.000 -0.192 0.000 0.822 81 A HN 0.350 nan 8.150 nan 0.000 0.444 82 V N -0.026 119.874 119.914 -0.023 0.000 2.261 82 V HA -0.284 3.851 4.120 0.025 0.000 0.246 82 V C 2.443 178.714 176.094 0.295 0.000 1.047 82 V CA 2.290 64.668 62.300 0.130 0.000 1.015 82 V CB -0.916 30.990 31.823 0.138 0.000 0.642 82 V HN 0.626 nan 8.190 nan 0.000 0.446 83 E N 0.045 120.378 120.200 0.222 0.000 2.086 83 E HA -0.299 4.065 4.350 0.025 0.000 0.200 83 E C 2.326 179.029 176.600 0.172 0.000 1.012 83 E CA 1.588 58.105 56.400 0.196 0.000 0.812 83 E CB -0.333 29.462 29.700 0.158 0.000 0.743 83 E HN 0.601 nan 8.360 nan 0.000 0.453 84 A N 0.568 123.479 122.820 0.153 0.000 1.877 84 A HA -0.209 4.126 4.320 0.025 0.000 0.216 84 A C 1.858 179.541 177.584 0.165 0.000 1.186 84 A CA 1.522 53.633 52.037 0.125 0.000 0.620 84 A CB -1.046 18.012 19.000 0.097 0.000 0.822 84 A HN 0.552 nan 8.150 nan 0.000 0.443 85 W N 0.408 121.768 121.300 0.099 0.000 2.379 85 W HA -0.094 4.581 4.660 0.025 0.000 0.307 85 W C 1.810 178.403 176.519 0.123 0.000 1.200 85 W CA 1.715 59.140 57.345 0.133 0.000 1.297 85 W CB -0.311 29.295 29.460 0.244 0.000 1.140 85 W HN 0.251 nan 8.180 nan 0.000 0.507 86 L N 0.601 122.007 121.223 0.304 0.000 1.989 86 L HA -0.258 4.097 4.340 0.025 0.000 0.211 86 L C 2.759 179.575 176.870 -0.090 0.000 1.071 86 L CA 1.784 56.675 54.840 0.086 0.000 0.749 86 L CB -1.329 40.868 42.059 0.230 0.000 0.890 86 L HN 0.118 nan 8.230 nan 0.000 0.431 87 A N -0.346 122.468 122.820 -0.010 0.000 1.940 87 A HA -0.290 4.045 4.320 0.025 0.000 0.219 87 A C 2.243 179.780 177.584 -0.079 0.000 1.176 87 A CA 1.997 54.021 52.037 -0.021 0.000 0.631 87 A CB -0.611 18.399 19.000 0.017 0.000 0.814 87 A HN 0.568 nan 8.150 nan 0.000 0.446 88 E N -0.752 119.364 120.200 -0.141 0.000 2.077 88 E HA -0.272 4.093 4.350 0.025 0.000 0.193 88 E C 1.941 178.405 176.600 -0.227 0.000 0.989 88 E CA 1.467 57.763 56.400 -0.175 0.000 0.800 88 E CB -0.147 29.430 29.700 -0.204 0.000 0.746 88 E HN 0.562 nan 8.360 nan 0.000 0.452 89 Q N 0.531 120.098 119.800 -0.388 0.000 2.083 89 Q HA -0.133 4.222 4.340 0.025 0.000 0.198 89 Q C 2.125 178.057 176.000 -0.112 0.000 0.969 89 Q CA 1.456 57.059 55.803 -0.333 0.000 0.838 89 Q CB -0.441 27.951 28.738 -0.576 0.000 0.900 89 Q HN 0.443 nan 8.270 nan 0.000 0.436 90 Q N 0.603 120.347 119.800 -0.093 0.000 2.170 90 Q HA -0.187 4.167 4.340 0.025 0.000 0.203 90 Q C 2.008 178.057 176.000 0.081 0.000 0.976 90 Q CA 1.474 57.296 55.803 0.032 0.000 0.858 90 Q CB -0.050 28.695 28.738 0.012 0.000 0.907 90 Q HN 0.518 nan 8.270 nan 0.000 0.433 91 E N 0.687 120.896 120.200 0.016 0.000 2.077 91 E HA -0.201 4.164 4.350 0.025 0.000 0.193 91 E C 1.773 178.386 176.600 0.021 0.000 0.989 91 E CA 0.862 57.270 56.400 0.014 0.000 0.800 91 E CB -0.064 29.629 29.700 -0.012 0.000 0.746 91 E HN 0.326 nan 8.360 nan 0.000 0.452 92 L N 0.293 121.528 121.223 0.019 0.000 2.046 92 L HA -0.168 4.186 4.340 0.025 0.000 0.208 92 L C 2.578 179.491 176.870 0.071 0.000 1.077 92 L CA 1.354 56.210 54.840 0.027 0.000 0.747 92 L CB -0.701 41.367 42.059 0.017 0.000 0.896 92 L HN 0.478 nan 8.230 nan 0.000 0.432 93 W N 1.534 122.799 121.300 -0.059 0.000 2.355 93 W HA -0.182 4.493 4.660 0.025 0.000 0.309 93 W C 2.108 178.608 176.519 -0.031 0.000 1.206 93 W CA 1.407 58.727 57.345 -0.043 0.000 1.284 93 W CB 0.041 29.474 29.460 -0.045 0.000 1.145 93 W HN 0.176 nan 8.180 nan 0.000 0.502 94 E N 0.116 120.318 120.200 0.003 0.000 2.347 94 E HA -0.129 4.236 4.350 0.025 0.000 0.196 94 E C 2.040 178.565 176.600 -0.124 0.000 1.008 94 E CA 1.437 57.786 56.400 -0.085 0.000 0.852 94 E CB -0.502 29.222 29.700 0.040 0.000 0.783 94 E HN 0.322 nan 8.360 nan 0.000 0.505 95 S N 0.146 115.786 115.700 -0.099 0.000 2.577 95 S HA 0.137 4.622 4.470 0.025 0.000 0.219 95 S C 0.793 175.323 174.600 -0.118 0.000 0.962 95 S CA -0.473 57.675 58.200 -0.087 0.000 0.921 95 S CB 0.038 63.208 63.200 -0.049 0.000 0.789 95 S HN -0.008 nan 8.310 nan 0.000 0.497 96 R N 2.529 122.915 120.500 -0.190 0.000 2.585 96 R HA 0.264 4.619 4.340 0.025 0.000 0.275 96 R C 0.727 176.931 176.300 -0.161 0.000 1.018 96 R CA 0.743 56.724 56.100 -0.198 0.000 1.072 96 R CB 0.294 30.396 30.300 -0.331 0.000 0.953 96 R HN 0.578 nan 8.270 nan 0.000 0.419 97 T N 0.000 114.485 114.554 -0.115 0.000 3.816 97 T HA 0.000 4.365 4.350 0.025 0.000 0.228 97 T CA 0.000 62.047 62.100 -0.089 0.000 1.349 97 T CB 0.000 68.830 68.868 -0.063 0.000 0.612 97 T HN 0.000 nan 8.240 nan 0.000 0.658