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 1r4c_1_G DATA FIRST_RESID 11 DATA SEQUENCE GGPMDASVEE EGVRRALDFA VGEYNKASND MYHSRALQVV RARKQIVAGV DATA SEQUENCE NYFLDVELGR TTcTKTQPNL DNcPFHDQPH LKRKAFcSFQ IYAVPWQGTM DATA SEQUENCE TLSKSTcQDA 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 11 G HA2 0.000 nan 3.960 nan 0.000 0.244 11 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 11 G C 0.000 174.915 174.900 0.025 0.000 0.946 11 G CA 0.000 45.111 45.100 0.018 0.000 0.502 12 G N 1.399 110.215 108.800 0.027 0.000 2.783 12 G HA2 0.657 4.617 3.960 0.001 0.000 0.182 12 G HA3 0.657 4.617 3.960 0.001 0.000 0.182 12 G C -2.039 172.877 174.900 0.027 0.000 1.516 12 G CA -1.129 43.990 45.100 0.032 0.000 1.079 12 G HN 0.417 nan 8.290 nan 0.000 0.573 13 P HA 0.036 nan 4.420 nan 0.000 0.245 13 P C 0.060 177.371 177.300 0.018 0.000 1.123 13 P CA 0.876 63.990 63.100 0.023 0.000 0.853 13 P CB -0.306 31.407 31.700 0.021 0.000 0.786 14 M N 1.477 121.087 119.600 0.017 0.000 2.409 14 M HA 0.427 4.908 4.480 0.001 0.000 0.329 14 M C -0.067 176.240 176.300 0.012 0.000 1.180 14 M CA -0.969 54.339 55.300 0.014 0.000 1.053 14 M CB 1.267 33.875 32.600 0.013 0.000 1.586 14 M HN 0.036 nan 8.290 nan 0.000 0.461 15 D N 1.648 122.054 120.400 0.010 0.000 2.423 15 D HA 0.405 5.046 4.640 0.001 0.000 0.238 15 D C -0.840 175.465 176.300 0.008 0.000 1.142 15 D CA -0.219 53.786 54.000 0.008 0.000 0.884 15 D CB 0.758 41.562 40.800 0.007 0.000 1.199 15 D HN 0.812 nan 8.370 nan 0.000 0.438 16 A N 1.084 123.909 122.820 0.008 0.000 2.475 16 A HA 0.483 4.803 4.320 0.001 0.000 0.301 16 A C -0.263 177.325 177.584 0.007 0.000 1.059 16 A CA -0.853 51.188 52.037 0.008 0.000 0.710 16 A CB 1.859 20.864 19.000 0.009 0.000 1.288 16 A HN 0.518 nan 8.150 nan 0.000 0.408 17 S N 0.695 116.399 115.700 0.006 0.000 2.548 17 S HA 0.269 4.739 4.470 0.001 0.000 0.277 17 S C 1.268 175.872 174.600 0.007 0.000 1.315 17 S CA -0.046 58.157 58.200 0.005 0.000 1.050 17 S CB 0.653 63.856 63.200 0.005 0.000 0.918 17 S HN 1.813 nan 8.310 nan 0.000 0.497 18 V N 2.366 122.284 119.914 0.006 0.000 3.241 18 V HA 0.079 4.200 4.120 0.001 0.000 0.269 18 V C 1.481 177.580 176.094 0.008 0.000 1.151 18 V CA 1.295 63.599 62.300 0.007 0.000 1.158 18 V CB -0.768 31.058 31.823 0.004 0.000 0.764 18 V HN 0.806 nan 8.190 nan 0.000 0.508 19 E N 0.474 120.679 120.200 0.007 0.000 2.474 19 E HA 0.147 4.498 4.350 0.001 0.000 0.194 19 E C 0.526 177.131 176.600 0.008 0.000 1.041 19 E CA -0.067 56.337 56.400 0.008 0.000 0.874 19 E CB 0.179 29.882 29.700 0.006 0.000 0.914 19 E HN 0.791 nan 8.360 nan 0.000 0.498 20 E N 1.361 121.565 120.200 0.008 0.000 2.414 20 E HA -0.080 4.271 4.350 0.001 0.000 0.263 20 E C 1.253 177.859 176.600 0.009 0.000 1.000 20 E CA 0.093 56.498 56.400 0.008 0.000 0.914 20 E CB 0.634 30.338 29.700 0.007 0.000 0.948 20 E HN 0.246 nan 8.360 nan 0.000 0.444 21 E N 2.954 123.159 120.200 0.008 0.000 2.153 21 E HA -0.173 4.177 4.350 0.001 0.000 0.194 21 E C 1.749 178.354 176.600 0.009 0.000 0.988 21 E CA 1.258 57.663 56.400 0.009 0.000 0.811 21 E CB -0.153 29.551 29.700 0.006 0.000 0.746 21 E HN 0.648 nan 8.360 nan 0.000 0.466 22 G N 1.134 109.938 108.800 0.006 0.000 2.418 22 G HA2 -0.239 3.722 3.960 0.001 0.000 0.217 22 G HA3 -0.239 3.722 3.960 0.001 0.000 0.217 22 G C 1.703 176.611 174.900 0.012 0.000 1.158 22 G CA 1.043 46.145 45.100 0.004 0.000 0.771 22 G HN 0.234 nan 8.290 nan 0.000 0.545 23 V N 0.452 120.375 119.914 0.015 0.000 2.358 23 V HA -0.116 4.005 4.120 0.001 0.000 0.246 23 V C 2.914 179.025 176.094 0.029 0.000 1.047 23 V CA 1.851 64.164 62.300 0.021 0.000 1.035 23 V CB -0.440 31.393 31.823 0.016 0.000 0.658 23 V HN 0.294 nan 8.190 nan 0.000 0.452 24 R N -0.299 120.216 120.500 0.025 0.000 2.096 24 R HA -0.121 4.220 4.340 0.001 0.000 0.235 24 R C 2.532 178.860 176.300 0.045 0.000 1.127 24 R CA 1.456 57.574 56.100 0.031 0.000 0.968 24 R CB -0.278 30.036 30.300 0.024 0.000 0.861 24 R HN 0.479 nan 8.270 nan 0.000 0.440 25 R N -0.047 120.477 120.500 0.042 0.000 2.090 25 R HA -0.004 4.337 4.340 0.001 0.000 0.228 25 R C 2.293 178.651 176.300 0.097 0.000 1.110 25 R CA 1.186 57.320 56.100 0.055 0.000 0.973 25 R CB -0.239 30.075 30.300 0.022 0.000 0.869 25 R HN 0.173 nan 8.270 nan 0.000 0.440 26 A N 1.248 124.117 122.820 0.081 0.000 1.930 26 A HA -0.143 4.178 4.320 0.001 0.000 0.217 26 A C 2.045 179.726 177.584 0.163 0.000 1.175 26 A CA 0.966 53.084 52.037 0.135 0.000 0.627 26 A CB -0.396 18.654 19.000 0.084 0.000 0.815 26 A HN 0.222 nan 8.150 nan 0.000 0.443 27 L N 0.217 121.497 121.223 0.096 0.000 1.994 27 L HA -0.164 4.176 4.340 0.001 0.000 0.208 27 L C 1.735 178.648 176.870 0.073 0.000 1.071 27 L CA 2.578 57.456 54.840 0.064 0.000 0.745 27 L CB -0.774 41.306 42.059 0.035 0.000 0.892 27 L HN 0.332 nan 8.230 nan 0.000 0.431 28 D N -0.905 119.549 120.400 0.091 0.000 2.133 28 D HA -0.264 4.377 4.640 0.001 0.000 0.195 28 D C 2.053 178.433 176.300 0.132 0.000 0.997 28 D CA 1.681 55.740 54.000 0.098 0.000 0.840 28 D CB -0.301 40.559 40.800 0.100 0.000 0.947 28 D HN 0.433 nan 8.370 nan 0.000 0.452 29 F N 1.432 121.398 119.950 0.027 0.000 2.146 29 F HA -0.087 4.441 4.527 0.001 0.000 0.298 29 F C 2.162 177.984 175.800 0.038 0.000 1.096 29 F CA 1.430 59.448 58.000 0.031 0.000 1.275 29 F CB -0.246 38.768 39.000 0.024 0.000 1.008 29 F HN -0.072 nan 8.300 nan 0.000 0.480 30 A N -0.126 122.667 122.820 -0.045 0.000 1.873 30 A HA -0.091 4.229 4.320 0.001 0.000 0.215 30 A C 2.308 179.820 177.584 -0.120 0.000 1.186 30 A CA 1.858 53.815 52.037 -0.134 0.000 0.616 30 A CB -1.363 17.638 19.000 0.002 0.000 0.823 30 A HN 0.252 nan 8.150 nan 0.000 0.442 31 V N 0.098 119.974 119.914 -0.064 0.000 2.343 31 V HA -0.196 3.924 4.120 0.001 0.000 0.247 31 V C 2.832 178.918 176.094 -0.014 0.000 1.051 31 V CA 1.955 64.227 62.300 -0.047 0.000 1.036 31 V CB -1.525 30.269 31.823 -0.049 0.000 0.654 31 V HN 0.618 nan 8.190 nan 0.000 0.451 32 G N -0.289 108.484 108.800 -0.044 0.000 2.491 32 G HA2 -0.257 3.704 3.960 0.001 0.000 0.218 32 G HA3 -0.257 3.704 3.960 0.001 0.000 0.218 32 G C 1.480 176.317 174.900 -0.105 0.000 1.180 32 G CA 0.882 45.957 45.100 -0.041 0.000 0.774 32 G HN 0.487 nan 8.290 nan 0.000 0.562 33 E N -0.193 119.849 120.200 -0.263 0.000 2.072 33 E HA -0.120 4.231 4.350 0.001 0.000 0.191 33 E C 2.025 178.567 176.600 -0.097 0.000 0.985 33 E CA 0.798 57.048 56.400 -0.251 0.000 0.801 33 E CB -0.516 28.922 29.700 -0.437 0.000 0.750 33 E HN 0.624 nan 8.360 nan 0.000 0.452 34 Y N 2.536 122.735 120.300 -0.167 0.000 2.128 34 Y HA -0.245 4.305 4.550 0.001 0.000 0.284 34 Y C 1.978 177.822 175.900 -0.093 0.000 1.154 34 Y CA 1.895 59.927 58.100 -0.113 0.000 1.149 34 Y CB -0.241 38.155 38.460 -0.106 0.000 0.976 34 Y HN 0.008 nan 8.280 nan 0.000 0.505 35 N N 0.560 119.291 118.700 0.053 0.000 2.104 35 N HA -0.183 4.557 4.740 0.001 0.000 0.190 35 N C 1.730 177.189 175.510 -0.085 0.000 1.024 35 N CA 1.702 54.735 53.050 -0.028 0.000 0.853 35 N CB -0.272 38.231 38.487 0.027 0.000 1.008 35 N HN 0.474 nan 8.380 nan 0.000 0.424 36 K N 0.571 120.930 120.400 -0.069 0.000 2.057 36 K HA 0.038 4.359 4.320 0.001 0.000 0.206 36 K C 1.965 178.506 176.600 -0.098 0.000 1.050 36 K CA 1.126 57.375 56.287 -0.064 0.000 0.935 36 K CB -0.024 32.446 32.500 -0.050 0.000 0.715 36 K HN 0.104 nan 8.250 nan 0.000 0.439 37 A N 1.108 123.843 122.820 -0.141 0.000 2.016 37 A HA -0.028 4.292 4.320 0.001 0.000 0.217 37 A C 1.205 178.677 177.584 -0.187 0.000 1.162 37 A CA 0.583 52.533 52.037 -0.144 0.000 0.662 37 A CB -0.208 18.710 19.000 -0.136 0.000 0.812 37 A HN 0.326 nan 8.150 nan 0.000 0.450 38 S N 0.065 115.594 115.700 -0.285 0.000 2.592 38 S HA 0.190 4.661 4.470 0.001 0.000 0.271 38 S C 0.281 174.785 174.600 -0.160 0.000 1.326 38 S CA -0.461 57.568 58.200 -0.286 0.000 1.024 38 S CB 0.417 63.333 63.200 -0.474 0.000 0.921 38 S HN 0.378 nan 8.310 nan 0.000 0.527 39 N N 1.454 120.083 118.700 -0.118 0.000 2.276 39 N HA 0.100 4.840 4.740 0.001 0.000 0.212 39 N C -0.616 174.856 175.510 -0.064 0.000 1.127 39 N CA -0.048 52.956 53.050 -0.078 0.000 0.834 39 N CB -0.167 38.284 38.487 -0.061 0.000 1.014 39 N HN 0.715 nan 8.380 nan 0.000 0.491 40 D N 1.294 121.657 120.400 -0.062 0.000 2.382 40 D HA 0.002 4.642 4.640 0.001 0.000 0.245 40 D C 1.720 177.992 176.300 -0.047 0.000 1.120 40 D CA -0.193 53.793 54.000 -0.024 0.000 0.890 40 D CB 0.905 41.726 40.800 0.034 0.000 1.201 40 D HN 0.086 nan 8.370 nan 0.000 0.433 41 M N 1.174 120.704 119.600 -0.117 0.000 2.562 41 M HA 0.053 4.533 4.480 0.001 0.000 0.257 41 M C -0.489 175.667 176.300 -0.240 0.000 1.099 41 M CA 0.481 55.650 55.300 -0.217 0.000 1.099 41 M CB 0.013 32.412 32.600 -0.335 0.000 1.427 41 M HN 0.135 nan 8.290 nan 0.000 0.489 42 Y N 0.710 121.031 120.300 0.036 0.000 2.352 42 Y HA 0.382 4.933 4.550 0.001 0.000 0.326 42 Y C 0.106 176.062 175.900 0.093 0.000 1.166 42 Y CA -1.120 57.019 58.100 0.065 0.000 1.182 42 Y CB 0.476 38.969 38.460 0.054 0.000 1.216 42 Y HN 0.118 nan 8.280 nan 0.000 0.474 43 H N 0.682 119.888 119.070 0.225 0.000 2.803 43 H HA 0.368 4.925 4.556 0.001 0.000 0.330 43 H C -0.658 174.755 175.328 0.141 0.000 1.057 43 H CA 0.174 56.309 56.048 0.144 0.000 1.458 43 H CB 0.628 30.451 29.762 0.103 0.000 1.470 43 H HN 0.578 nan 8.280 nan 0.000 0.560 44 S N 4.118 119.619 115.700 -0.331 0.000 2.549 44 S HA 0.580 5.051 4.470 0.001 0.000 0.297 44 S C -0.353 174.005 174.600 -0.404 0.000 1.115 44 S CA -0.818 57.254 58.200 -0.212 0.000 1.059 44 S CB 1.196 64.395 63.200 -0.002 0.000 1.046 44 S HN 0.671 nan 8.310 nan 0.000 0.506 45 R N 0.452 120.855 120.500 -0.162 0.000 2.837 45 R HA 0.676 5.016 4.340 0.001 0.000 0.271 45 R C -0.826 175.418 176.300 -0.094 0.000 0.993 45 R CA -0.819 55.234 56.100 -0.078 0.000 0.931 45 R CB 1.557 31.877 30.300 0.035 0.000 1.206 45 R HN 0.687 nan 8.270 nan 0.000 0.474 46 A N 2.265 125.040 122.820 -0.076 0.000 2.454 46 A HA 0.157 4.478 4.320 0.001 0.000 0.260 46 A C 0.828 178.383 177.584 -0.049 0.000 1.106 46 A CA -0.086 51.903 52.037 -0.079 0.000 0.780 46 A CB 0.099 19.062 19.000 -0.062 0.000 1.044 46 A HN 0.768 nan 8.150 nan 0.000 0.498 47 L N 0.863 122.053 121.223 -0.055 0.000 2.127 47 L HA 0.058 4.399 4.340 0.001 0.000 0.203 47 L C 1.174 178.025 176.870 -0.031 0.000 1.080 47 L CA 1.179 55.997 54.840 -0.038 0.000 0.768 47 L CB -0.166 41.868 42.059 -0.042 0.000 0.924 47 L HN 0.953 nan 8.230 nan 0.000 0.444 48 Q N -2.304 117.474 119.800 -0.036 0.000 2.594 48 Q HA 0.341 4.681 4.340 0.001 0.000 0.278 48 Q C -1.465 174.517 176.000 -0.031 0.000 0.961 48 Q CA -0.798 54.989 55.803 -0.027 0.000 0.844 48 Q CB 1.911 30.636 28.738 -0.022 0.000 1.475 48 Q HN -0.257 nan 8.270 nan 0.000 0.389 49 V N 2.841 122.742 119.914 -0.022 0.000 2.389 49 V HA 0.095 4.215 4.120 0.001 0.000 0.264 49 V C 1.209 177.293 176.094 -0.016 0.000 1.049 49 V CA 0.245 62.533 62.300 -0.019 0.000 0.932 49 V CB 0.886 32.702 31.823 -0.011 0.000 1.011 49 V HN 0.765 nan 8.190 nan 0.000 0.475 50 V N 3.219 123.123 119.914 -0.018 0.000 2.719 50 V HA 0.264 4.384 4.120 0.001 0.000 0.252 50 V C 0.839 176.928 176.094 -0.009 0.000 1.065 50 V CA 0.930 63.222 62.300 -0.014 0.000 1.086 50 V CB -0.311 31.502 31.823 -0.016 0.000 0.700 50 V HN 0.807 nan 8.190 nan 0.000 0.467 51 R N -0.359 120.137 120.500 -0.008 0.000 2.604 51 R HA 0.664 5.004 4.340 0.001 0.000 0.261 51 R C -1.765 174.535 176.300 -0.000 0.000 1.080 51 R CA 0.181 56.279 56.100 -0.003 0.000 0.917 51 R CB 1.842 32.141 30.300 -0.002 0.000 1.252 51 R HN 0.446 nan 8.270 nan 0.000 0.456 52 A N 4.028 126.850 122.820 0.003 0.000 2.381 52 A HA 0.810 5.130 4.320 0.001 0.000 0.299 52 A C -1.239 176.350 177.584 0.008 0.000 1.049 52 A CA -0.817 51.224 52.037 0.006 0.000 0.715 52 A CB 1.581 20.585 19.000 0.007 0.000 1.222 52 A HN 0.569 nan 8.150 nan 0.000 0.428 53 R N 1.029 121.536 120.500 0.011 0.000 2.774 53 R HA 0.639 4.979 4.340 0.001 0.000 0.272 53 R C -1.133 175.176 176.300 0.014 0.000 1.000 53 R CA -0.584 55.523 56.100 0.012 0.000 0.906 53 R CB 2.411 32.718 30.300 0.012 0.000 1.227 53 R HN 0.967 nan 8.270 nan 0.000 0.468 54 K N 0.272 120.681 120.400 0.015 0.000 2.508 54 K HA 0.521 4.841 4.320 0.001 0.000 0.260 54 K C -1.322 175.290 176.600 0.019 0.000 0.949 54 K CA -0.871 55.426 56.287 0.016 0.000 0.834 54 K CB 2.998 35.507 32.500 0.014 0.000 1.365 54 K HN 0.483 nan 8.250 nan 0.000 0.437 55 Q N 2.375 122.188 119.800 0.022 0.000 2.309 55 Q HA 0.351 4.692 4.340 0.001 0.000 0.273 55 Q C -1.160 174.861 176.000 0.036 0.000 1.040 55 Q CA -0.995 54.827 55.803 0.031 0.000 0.834 55 Q CB 2.019 30.777 28.738 0.035 0.000 1.345 55 Q HN 0.810 nan 8.270 nan 0.000 0.414 56 I N 1.246 121.844 120.570 0.046 0.000 2.638 56 I HA 0.545 4.715 4.170 0.001 0.000 0.286 56 I C -0.781 175.385 176.117 0.081 0.000 1.088 56 I CA -0.480 60.853 61.300 0.055 0.000 1.397 56 I CB 1.339 39.372 38.000 0.055 0.000 1.414 56 I HN 0.360 nan 8.210 nan 0.000 0.566 57 V N 5.978 125.942 119.914 0.083 0.000 2.487 57 V HA 0.926 5.047 4.120 0.001 0.000 0.298 57 V C -0.370 175.831 176.094 0.178 0.000 1.028 57 V CA 0.130 62.501 62.300 0.119 0.000 0.860 57 V CB 0.992 32.836 31.823 0.035 0.000 0.991 57 V HN 1.218 nan 8.190 nan 0.000 0.427 58 A N 4.364 127.359 122.820 0.291 0.000 2.402 58 A HA 1.026 5.347 4.320 0.001 0.000 0.291 58 A C 0.011 177.844 177.584 0.414 0.000 1.051 58 A CA 0.182 52.443 52.037 0.373 0.000 0.716 58 A CB 1.389 20.635 19.000 0.410 0.000 1.223 58 A HN 2.130 nan 8.150 nan 0.000 0.425 59 G N -0.363 108.620 108.800 0.305 0.000 2.435 59 G HA2 0.596 4.557 3.960 0.001 0.000 0.296 59 G HA3 0.596 4.557 3.960 0.001 0.000 0.296 59 G C -1.812 173.101 174.900 0.022 0.000 1.240 59 G CA 0.069 45.153 45.100 -0.027 0.000 0.872 59 G HN 1.321 nan 8.290 nan 0.000 0.480 60 V N 0.850 120.667 119.914 -0.162 0.000 2.841 60 V HA 0.580 4.701 4.120 0.001 0.000 0.310 60 V C -1.160 174.828 176.094 -0.177 0.000 1.090 60 V CA -1.132 61.071 62.300 -0.161 0.000 0.930 60 V CB 2.129 33.778 31.823 -0.290 0.000 1.014 60 V HN 0.610 nan 8.190 nan 0.000 0.425 61 N N 1.901 120.503 118.700 -0.163 0.000 2.400 61 N HA 0.538 5.278 4.740 0.001 0.000 0.288 61 N C -1.431 173.808 175.510 -0.452 0.000 1.024 61 N CA -0.274 52.627 53.050 -0.249 0.000 0.894 61 N CB 1.545 39.862 38.487 -0.282 0.000 1.173 61 N HN 0.558 nan 8.380 nan 0.000 0.487 62 Y N 1.414 121.526 120.300 -0.312 0.000 2.331 62 Y HA 0.414 4.964 4.550 0.001 0.000 0.338 62 Y C -0.342 175.345 175.900 -0.354 0.000 0.992 62 Y CA -0.638 57.348 58.100 -0.191 0.000 1.121 62 Y CB 0.857 39.263 38.460 -0.090 0.000 1.184 62 Y HN 0.350 nan 8.280 nan 0.000 0.469 63 F N 4.681 124.743 119.950 0.186 0.000 2.332 63 F HA 0.479 5.007 4.527 0.001 0.000 0.368 63 F C -0.618 175.266 175.800 0.140 0.000 1.110 63 F CA -0.642 57.439 58.000 0.135 0.000 1.087 63 F CB 0.626 39.676 39.000 0.084 0.000 1.235 63 F HN 0.182 nan 8.300 nan 0.000 0.470 64 L N 4.120 125.494 121.223 0.251 0.000 2.325 64 L HA 0.447 4.788 4.340 0.001 0.000 0.281 64 L C -0.776 176.149 176.870 0.092 0.000 1.004 64 L CA -0.750 54.208 54.840 0.196 0.000 0.823 64 L CB 1.604 43.794 42.059 0.218 0.000 1.236 64 L HN 0.436 nan 8.230 nan 0.000 0.415 65 D N 3.775 124.222 120.400 0.078 0.000 2.274 65 D HA 0.448 5.089 4.640 0.001 0.000 0.239 65 D C -0.587 175.731 176.300 0.031 0.000 1.104 65 D CA -0.069 53.915 54.000 -0.027 0.000 0.840 65 D CB 2.868 43.810 40.800 0.236 0.000 1.100 65 D HN 0.073 nan 8.370 nan 0.000 0.477 66 V N 1.817 121.632 119.914 -0.165 0.000 2.760 66 V HA 0.243 4.363 4.120 0.001 0.000 0.309 66 V C -0.029 176.082 176.094 0.027 0.000 1.077 66 V CA -0.966 61.342 62.300 0.014 0.000 0.910 66 V CB 2.556 34.439 31.823 0.101 0.000 1.008 66 V HN 0.436 nan 8.190 nan 0.000 0.424 67 E N 3.872 124.172 120.200 0.167 0.000 2.146 67 E HA 0.619 4.969 4.350 0.001 0.000 0.282 67 E C -1.440 175.230 176.600 0.117 0.000 0.989 67 E CA -0.484 56.018 56.400 0.170 0.000 0.799 67 E CB 1.119 30.910 29.700 0.150 0.000 1.088 67 E HN 0.602 nan 8.360 nan 0.000 0.397 68 L N 3.193 124.482 121.223 0.110 0.000 2.331 68 L HA 0.697 5.038 4.340 0.001 0.000 0.275 68 L C 0.443 177.390 176.870 0.129 0.000 1.022 68 L CA -0.940 53.989 54.840 0.149 0.000 0.812 68 L CB 1.956 44.109 42.059 0.155 0.000 1.257 68 L HN 0.628 nan 8.230 nan 0.000 0.435 69 G N 0.813 109.760 108.800 0.246 0.000 2.591 69 G HA2 0.625 4.585 3.960 0.001 0.000 0.306 69 G HA3 0.625 4.585 3.960 0.001 0.000 0.306 69 G C -1.099 174.065 174.900 0.440 0.000 1.334 69 G CA -0.823 44.416 45.100 0.233 0.000 0.981 69 G HN 0.674 nan 8.290 nan 0.000 0.491 70 R N -0.064 120.637 120.500 0.335 0.000 2.438 70 R HA 0.595 4.936 4.340 0.001 0.000 0.287 70 R C 0.446 176.992 176.300 0.409 0.000 1.077 70 R CA -0.366 55.933 56.100 0.332 0.000 1.034 70 R CB 0.670 31.131 30.300 0.268 0.000 0.993 70 R HN 0.502 nan 8.270 nan 0.000 0.459 71 T N -1.820 112.844 114.554 0.183 0.000 2.910 71 T HA 0.214 4.565 4.350 0.001 0.000 0.279 71 T C 1.180 175.674 174.700 -0.344 0.000 0.989 71 T CA -0.299 61.742 62.100 -0.099 0.000 0.968 71 T CB 1.482 70.222 68.868 -0.214 0.000 1.135 71 T HN 0.690 nan 8.240 nan 0.000 0.562 72 T N -2.374 111.869 114.554 -0.519 0.000 3.100 72 T HA 0.163 4.513 4.350 0.001 0.000 0.253 72 T C 0.901 175.502 174.700 -0.165 0.000 1.118 72 T CA -0.325 61.480 62.100 -0.491 0.000 1.058 72 T CB -0.937 67.707 68.868 -0.373 0.000 0.953 72 T HN 0.622 nan 8.240 nan 0.000 0.515 73 c N 4.041 122.564 118.600 -0.128 0.000 2.593 73 c HA 0.563 5.133 4.570 0.001 0.000 0.409 73 c C 1.440 175.518 174.090 -0.019 0.000 1.304 73 c CA -0.819 55.470 56.329 -0.067 0.000 2.007 73 c CB 0.043 42.508 42.510 -0.075 0.000 2.614 73 c HN 0.694 nan 8.230 nan 0.000 0.585 74 T N 0.679 115.229 114.554 -0.006 0.000 2.913 74 T HA 0.254 4.605 4.350 0.001 0.000 0.287 74 T C 0.807 175.508 174.700 0.001 0.000 1.008 74 T CA -0.619 61.488 62.100 0.012 0.000 1.067 74 T CB 0.797 69.673 68.868 0.013 0.000 0.996 74 T HN 0.702 nan 8.240 nan 0.000 0.513 75 K N 0.520 120.924 120.400 0.007 0.000 2.209 75 K HA -0.068 4.252 4.320 0.001 0.000 0.204 75 K C 2.196 178.793 176.600 -0.005 0.000 1.048 75 K CA 1.474 57.761 56.287 -0.000 0.000 0.940 75 K CB -0.464 32.039 32.500 0.004 0.000 0.729 75 K HN 0.887 nan 8.250 nan 0.000 0.451 76 T N -0.056 114.497 114.554 -0.002 0.000 3.228 76 T HA -0.114 4.237 4.350 0.001 0.000 0.261 76 T C 0.441 175.136 174.700 -0.009 0.000 1.171 76 T CA 0.059 62.156 62.100 -0.005 0.000 1.056 76 T CB -0.434 68.433 68.868 -0.001 0.000 0.938 76 T HN 0.299 nan 8.240 nan 0.000 0.539 77 Q N -0.198 119.594 119.800 -0.013 0.000 2.333 77 Q HA 0.503 4.844 4.340 0.001 0.000 0.267 77 Q C -2.430 173.558 176.000 -0.021 0.000 1.012 77 Q CA -2.499 53.294 55.803 -0.016 0.000 0.824 77 Q CB 1.867 30.594 28.738 -0.018 0.000 1.290 77 Q HN -0.059 nan 8.270 nan 0.000 0.449 78 P HA -0.253 nan 4.420 nan 0.000 0.214 78 P C 0.144 177.427 177.300 -0.027 0.000 1.172 78 P CA 1.375 64.461 63.100 -0.022 0.000 0.925 78 P CB -0.042 31.646 31.700 -0.020 0.000 0.793 79 N N -0.030 118.653 118.700 -0.028 0.000 2.309 79 N HA -0.083 4.658 4.740 0.001 0.000 0.293 79 N C 0.744 176.229 175.510 -0.042 0.000 1.327 79 N CA 0.627 53.657 53.050 -0.033 0.000 1.054 79 N CB -0.618 37.850 38.487 -0.031 0.000 1.474 79 N HN 0.126 nan 8.380 nan 0.000 0.486 80 L N 1.316 122.511 121.223 -0.045 0.000 2.600 80 L HA 0.088 4.429 4.340 0.001 0.000 0.213 80 L C 1.175 178.004 176.870 -0.068 0.000 1.045 80 L CA 0.041 54.848 54.840 -0.055 0.000 0.863 80 L CB -0.114 41.916 42.059 -0.049 0.000 1.189 80 L HN 0.271 nan 8.230 nan 0.000 0.484 81 D N 0.727 121.092 120.400 -0.059 0.000 2.200 81 D HA -0.248 4.393 4.640 0.001 0.000 0.192 81 D C 1.059 177.312 176.300 -0.078 0.000 1.008 81 D CA 1.287 55.250 54.000 -0.062 0.000 0.872 81 D CB -0.105 40.666 40.800 -0.049 0.000 0.923 81 D HN 0.092 nan 8.370 nan 0.000 0.447 82 N N 0.225 118.878 118.700 -0.079 0.000 2.707 82 N HA 0.196 4.937 4.740 0.001 0.000 0.235 82 N C -1.896 173.545 175.510 -0.117 0.000 1.028 82 N CA -0.303 52.692 53.050 -0.092 0.000 0.906 82 N CB 0.430 38.877 38.487 -0.066 0.000 1.131 82 N HN 0.038 nan 8.380 nan 0.000 0.509 83 c N 3.807 122.303 118.600 -0.173 0.000 2.431 83 c HA 0.527 5.097 4.570 0.001 0.000 0.321 83 c C -2.161 171.746 174.090 -0.306 0.000 1.202 83 c CA -1.079 55.127 56.329 -0.205 0.000 1.398 83 c CB 1.578 43.971 42.510 -0.197 0.000 2.047 83 c HN 0.563 nan 8.230 nan 0.000 0.465 84 P HA 0.287 nan 4.420 nan 0.000 0.275 84 P C -0.640 176.506 177.300 -0.257 0.000 1.227 84 P CA -0.186 62.781 63.100 -0.223 0.000 0.781 84 P CB 0.269 31.898 31.700 -0.118 0.000 0.906 85 F N 1.263 121.186 119.950 -0.046 0.000 2.459 85 F HA 0.080 4.607 4.527 0.000 0.000 0.346 85 F C 1.882 177.663 175.800 -0.030 0.000 1.128 85 F CA 0.374 58.361 58.000 -0.022 0.000 1.268 85 F CB -0.081 38.933 39.000 0.022 0.000 1.161 85 F HN 0.306 nan 8.300 nan 0.000 0.583 86 H N 2.995 122.191 119.070 0.210 0.000 2.948 86 H HA -0.042 4.515 4.556 0.001 0.000 0.351 86 H C 0.612 176.003 175.328 0.104 0.000 1.079 86 H CA 0.982 57.101 56.048 0.119 0.000 1.407 86 H CB 0.951 30.772 29.762 0.097 0.000 1.373 86 H HN 0.687 nan 8.280 nan 0.000 0.605 87 D N 1.454 121.976 120.400 0.203 0.000 2.716 87 D HA -0.094 4.547 4.640 0.001 0.000 0.273 87 D C -0.110 176.237 176.300 0.079 0.000 1.024 87 D CA 0.011 54.080 54.000 0.115 0.000 0.944 87 D CB 0.044 40.893 40.800 0.082 0.000 1.186 87 D HN 0.481 nan 8.370 nan 0.000 0.485 88 Q N 1.937 121.792 119.800 0.092 0.000 2.436 88 Q HA -0.028 4.312 4.340 0.001 0.000 0.326 88 Q C -1.687 174.316 176.000 0.004 0.000 1.079 88 Q CA -0.449 55.384 55.803 0.051 0.000 1.049 88 Q CB 0.579 29.360 28.738 0.070 0.000 1.047 88 Q HN 0.159 nan 8.270 nan 0.000 0.386 89 P HA -0.220 nan 4.420 nan 0.000 0.218 89 P C 0.604 177.759 177.300 -0.241 0.000 1.154 89 P CA 1.521 64.512 63.100 -0.182 0.000 0.872 89 P CB 0.155 31.684 31.700 -0.285 0.000 0.790 90 H N -2.712 116.355 119.070 -0.006 0.000 2.539 90 H HA 0.189 4.746 4.556 0.001 0.000 0.269 90 H C 1.367 176.667 175.328 -0.047 0.000 0.980 90 H CA 0.355 56.391 56.048 -0.020 0.000 1.152 90 H CB 0.104 29.857 29.762 -0.016 0.000 1.407 90 H HN 0.099 nan 8.280 nan 0.000 0.564 91 L N 0.193 121.426 121.223 0.015 0.000 2.463 91 L HA 0.118 4.459 4.340 0.001 0.000 0.219 91 L C 1.065 177.850 176.870 -0.141 0.000 1.088 91 L CA 0.469 55.234 54.840 -0.125 0.000 0.849 91 L CB 0.027 41.963 42.059 -0.205 0.000 1.012 91 L HN -0.125 nan 8.230 nan 0.000 0.468 92 K N 1.210 121.597 120.400 -0.022 0.000 2.489 92 K HA 0.120 4.440 4.320 0.001 0.000 0.278 92 K C 0.122 176.731 176.600 0.015 0.000 1.000 92 K CA 0.396 56.702 56.287 0.031 0.000 1.012 92 K CB 0.446 32.955 32.500 0.015 0.000 0.903 92 K HN -0.004 nan 8.250 nan 0.000 0.485 93 R N 2.814 123.341 120.500 0.045 0.000 2.535 93 R HA 0.209 4.550 4.340 0.001 0.000 0.274 93 R C -1.606 174.725 176.300 0.052 0.000 1.090 93 R CA -0.794 55.329 56.100 0.039 0.000 0.930 93 R CB 1.101 31.423 30.300 0.036 0.000 1.223 93 R HN 0.618 nan 8.270 nan 0.000 0.441 94 K N 2.192 122.612 120.400 0.033 0.000 2.435 94 K HA 0.859 5.179 4.320 0.001 0.000 0.251 94 K C -1.559 175.072 176.600 0.051 0.000 0.954 94 K CA -1.144 55.163 56.287 0.032 0.000 0.820 94 K CB 2.498 34.993 32.500 -0.009 0.000 1.292 94 K HN 0.467 nan 8.250 nan 0.000 0.436 95 A N 1.689 124.550 122.820 0.068 0.000 2.449 95 A HA 0.624 4.945 4.320 0.001 0.000 0.302 95 A C -1.943 175.703 177.584 0.104 0.000 1.048 95 A CA -0.733 51.348 52.037 0.074 0.000 0.708 95 A CB 1.024 20.055 19.000 0.051 0.000 1.274 95 A HN 0.674 nan 8.150 nan 0.000 0.410 96 F N 2.594 122.523 119.950 -0.036 0.000 2.385 96 F HA 0.616 5.143 4.527 0.001 0.000 0.360 96 F C -0.376 175.357 175.800 -0.111 0.000 1.122 96 F CA -0.977 56.987 58.000 -0.060 0.000 1.090 96 F CB 0.726 39.696 39.000 -0.050 0.000 1.150 96 F HN 0.613 nan 8.300 nan 0.000 0.472 97 c N 2.932 120.965 118.600 -0.945 0.000 2.529 97 c HA 0.756 5.327 4.570 0.001 0.000 0.329 97 c C -0.492 172.871 174.090 -1.212 0.000 1.194 97 c CA -0.715 55.027 56.329 -0.978 0.000 1.779 97 c CB 1.566 43.481 42.510 -0.991 0.000 2.322 97 c HN 0.833 nan 8.230 nan 0.000 0.500 98 S N 1.162 116.317 115.700 -0.909 0.000 2.596 98 S HA 0.718 5.189 4.470 0.001 0.000 0.318 98 S C -1.181 173.145 174.600 -0.457 0.000 1.097 98 S CA -0.276 57.581 58.200 -0.571 0.000 1.080 98 S CB 0.340 63.380 63.200 -0.267 0.000 0.991 98 S HN 0.480 nan 8.310 nan 0.000 0.471 99 F N 2.002 121.925 119.950 -0.045 0.000 2.482 99 F HA 0.513 5.040 4.527 0.001 0.000 0.331 99 F C 0.383 176.172 175.800 -0.019 0.000 1.115 99 F CA -0.857 57.125 58.000 -0.031 0.000 0.955 99 F CB 1.526 40.499 39.000 -0.045 0.000 1.136 99 F HN 0.427 nan 8.300 nan 0.000 0.452 100 Q N 3.650 123.534 119.800 0.140 0.000 2.348 100 Q HA 0.634 4.975 4.340 0.001 0.000 0.265 100 Q C -1.634 174.338 176.000 -0.048 0.000 0.998 100 Q CA -0.620 55.141 55.803 -0.069 0.000 0.831 100 Q CB 1.045 29.747 28.738 -0.060 0.000 1.251 100 Q HN 0.654 nan 8.270 nan 0.000 0.456 101 I N 4.162 124.688 120.570 -0.074 0.000 2.362 101 I HA 0.212 4.382 4.170 0.001 0.000 0.289 101 I C -0.996 175.139 176.117 0.031 0.000 0.994 101 I CA -0.683 60.613 61.300 -0.007 0.000 1.158 101 I CB 1.087 39.083 38.000 -0.007 0.000 1.315 101 I HN 0.527 nan 8.210 nan 0.000 0.451 102 Y N 7.099 127.355 120.300 -0.074 0.000 2.367 102 Y HA 0.772 5.323 4.550 0.001 0.000 0.342 102 Y C -0.251 175.612 175.900 -0.063 0.000 0.979 102 Y CA -0.936 57.117 58.100 -0.078 0.000 1.161 102 Y CB 0.741 39.157 38.460 -0.073 0.000 1.155 102 Y HN 0.660 nan 8.280 nan 0.000 0.503 103 A N 5.320 127.754 122.820 -0.644 0.000 2.350 103 A HA 0.749 5.070 4.320 0.001 0.000 0.324 103 A C -1.621 175.433 177.584 -0.883 0.000 1.118 103 A CA -0.756 50.926 52.037 -0.592 0.000 0.783 103 A CB 1.302 20.201 19.000 -0.169 0.000 1.236 103 A HN 0.569 nan 8.150 nan 0.000 0.457 104 V N 4.437 123.879 119.914 -0.786 0.000 2.266 104 V HA 0.232 4.353 4.120 0.001 0.000 0.271 104 V C -1.839 173.719 176.094 -0.893 0.000 1.032 104 V CA -1.001 60.700 62.300 -1.000 0.000 0.806 104 V CB 1.004 32.348 31.823 -0.798 0.000 1.052 104 V HN 0.784 nan 8.190 nan 0.000 0.449 105 P HA -0.155 nan 4.420 nan 0.000 0.216 105 P C 1.403 178.581 177.300 -0.204 0.000 1.153 105 P CA 1.644 64.537 63.100 -0.344 0.000 0.858 105 P CB 0.038 31.665 31.700 -0.120 0.000 0.789 106 W N -0.360 120.925 121.300 -0.025 0.000 2.611 106 W HA 0.040 4.701 4.660 0.001 0.000 0.251 106 W C 1.452 177.961 176.519 -0.017 0.000 1.265 106 W CA 0.417 57.752 57.345 -0.016 0.000 1.295 106 W CB -1.602 27.853 29.460 -0.009 0.000 1.129 106 W HN 0.045 nan 8.180 nan 0.000 0.630 107 Q N 0.389 120.079 119.800 -0.183 0.000 2.247 107 Q HA 0.222 4.563 4.340 0.001 0.000 0.211 107 Q C 1.782 177.715 176.000 -0.111 0.000 0.861 107 Q CA 0.385 56.132 55.803 -0.093 0.000 0.949 107 Q CB 0.653 29.307 28.738 -0.140 0.000 1.115 107 Q HN 0.406 nan 8.270 nan 0.000 0.507 108 G N 2.154 110.867 108.800 -0.144 0.000 2.180 108 G HA2 -0.337 3.623 3.960 0.001 0.000 0.263 108 G HA3 -0.337 3.623 3.960 0.001 0.000 0.263 108 G C 0.398 175.214 174.900 -0.140 0.000 0.989 108 G CA 0.942 45.970 45.100 -0.121 0.000 0.692 108 G HN 0.436 nan 8.290 nan 0.000 0.526 109 T N -2.185 112.257 114.554 -0.186 0.000 2.934 109 T HA 0.800 5.151 4.350 0.001 0.000 0.283 109 T C 0.008 174.590 174.700 -0.196 0.000 1.005 109 T CA -0.626 61.377 62.100 -0.161 0.000 1.041 109 T CB 2.196 70.983 68.868 -0.137 0.000 1.042 109 T HN 0.366 nan 8.240 nan 0.000 0.505 110 M N 1.732 121.247 119.600 -0.141 0.000 2.421 110 M HA 0.476 4.957 4.480 0.001 0.000 0.287 110 M C -0.978 175.283 176.300 -0.065 0.000 1.183 110 M CA -0.719 54.502 55.300 -0.132 0.000 0.916 110 M CB 3.029 35.550 32.600 -0.133 0.000 1.701 110 M HN 1.029 nan 8.290 nan 0.000 0.470 111 T N -0.128 114.417 114.554 -0.015 0.000 2.909 111 T HA 0.641 4.992 4.350 0.001 0.000 0.299 111 T C -1.194 173.519 174.700 0.021 0.000 1.073 111 T CA -0.868 61.244 62.100 0.019 0.000 0.999 111 T CB 1.800 70.711 68.868 0.073 0.000 1.098 111 T HN 0.520 nan 8.240 nan 0.000 0.477 112 L N 3.002 124.224 121.223 -0.002 0.000 2.342 112 L HA 0.462 4.803 4.340 0.001 0.000 0.285 112 L C 1.152 178.039 176.870 0.029 0.000 1.095 112 L CA 0.568 55.408 54.840 -0.000 0.000 0.843 112 L CB 0.270 42.314 42.059 -0.025 0.000 1.201 112 L HN 0.912 nan 8.230 nan 0.000 0.445 113 S N 3.377 119.100 115.700 0.038 0.000 2.421 113 S HA 0.197 4.667 4.470 0.001 0.000 0.224 113 S C 0.280 174.909 174.600 0.047 0.000 1.035 113 S CA 0.637 58.858 58.200 0.035 0.000 0.953 113 S CB 0.139 63.352 63.200 0.021 0.000 0.810 113 S HN 0.584 nan 8.310 nan 0.000 0.497 114 K N 0.227 120.667 120.400 0.067 0.000 2.508 114 K HA 0.606 4.926 4.320 0.001 0.000 0.260 114 K C -1.399 175.276 176.600 0.125 0.000 0.949 114 K CA -0.378 55.959 56.287 0.082 0.000 0.834 114 K CB 2.257 34.807 32.500 0.083 0.000 1.365 114 K HN 0.001 nan 8.250 nan 0.000 0.437 115 S N 1.020 116.783 115.700 0.105 0.000 2.652 115 S HA 0.376 4.847 4.470 0.001 0.000 0.273 115 S C -1.590 173.018 174.600 0.014 0.000 1.172 115 S CA -0.523 57.750 58.200 0.122 0.000 1.009 115 S CB 1.002 64.358 63.200 0.259 0.000 1.094 115 S HN 0.625 nan 8.310 nan 0.000 0.471 116 T N 1.361 115.858 114.554 -0.094 0.000 2.886 116 T HA 0.780 5.130 4.350 0.001 0.000 0.292 116 T C -0.542 174.049 174.700 -0.182 0.000 1.012 116 T CA -0.591 61.456 62.100 -0.088 0.000 0.982 116 T CB 0.841 69.681 68.868 -0.048 0.000 1.018 116 T HN 0.581 nan 8.240 nan 0.000 0.451 117 c N 2.620 121.154 118.600 -0.110 0.000 2.712 117 c HA 0.785 5.355 4.570 0.001 0.000 0.308 117 c C -0.523 173.551 174.090 -0.028 0.000 1.201 117 c CA -0.718 55.541 56.329 -0.118 0.000 1.554 117 c CB 1.755 44.216 42.510 -0.081 0.000 2.117 117 c HN 1.053 nan 8.230 nan 0.000 0.480 118 Q N 1.587 121.396 119.800 0.014 0.000 2.321 118 Q HA 0.265 4.606 4.340 0.001 0.000 0.270 118 Q C -1.384 174.658 176.000 0.070 0.000 1.032 118 Q CA -0.388 55.451 55.803 0.061 0.000 0.784 118 Q CB 1.288 30.092 28.738 0.111 0.000 1.264 118 Q HN 0.695 nan 8.270 nan 0.000 0.448 119 D N 3.008 123.437 120.400 0.049 0.000 2.402 119 D HA 0.176 4.817 4.640 0.001 0.000 0.268 119 D C -0.302 176.029 176.300 0.051 0.000 1.294 119 D CA 0.554 54.581 54.000 0.046 0.000 0.945 119 D CB 0.722 41.542 40.800 0.033 0.000 1.112 119 D HN 0.581 nan 8.370 nan 0.000 0.517 120 A N 0.000 122.859 122.820 0.064 0.000 2.254 120 A HA 0.000 4.321 4.320 0.001 0.000 0.244 120 A CA 0.000 52.070 52.037 0.054 0.000 0.836 120 A CB 0.000 19.067 19.000 0.112 0.000 0.831 120 A HN 0.000 nan 8.150 nan 0.000 0.486