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 2gsg_1_C DATA FIRST_RESID 1 DATA SEQUENCE QLVLTQSSSA SFSLGASAKL TcTLSSQHXX STYTIEWYQQ QPLKPPKYVM DATA SEQUENCE ELKKDGSHST GDGIPDRFSG SSSGADRYLS ISNIQPEDEA IYIcGVGDTI DATA SEQUENCE KEQFVYVFGG GTKVTV 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.935 176.000 -0.108 0.000 1.003 1 Q CA 0.000 55.791 55.803 -0.021 0.000 1.022 1 Q CB 0.000 28.768 28.738 0.050 0.000 1.108 2 L N 3.080 124.125 121.223 -0.297 0.000 2.530 2 L HA 0.331 4.671 4.340 0.000 0.000 0.273 2 L C -1.140 175.506 176.870 -0.374 0.000 1.141 2 L CA 0.009 54.449 54.840 -0.667 0.000 0.905 2 L CB 0.772 42.314 42.059 -0.862 0.000 1.202 2 L HN 0.044 nan 8.230 nan 0.000 0.473 3 V N 6.270 126.008 119.914 -0.293 0.000 2.733 3 V HA 0.370 4.490 4.120 0.000 0.000 0.306 3 V C -0.217 175.771 176.094 -0.177 0.000 1.084 3 V CA -0.605 61.580 62.300 -0.192 0.000 0.905 3 V CB 2.130 33.887 31.823 -0.110 0.000 1.010 3 V HN 0.526 nan 8.190 nan 0.000 0.424 4 L N 3.967 125.090 121.223 -0.166 0.000 2.295 4 L HA 0.734 5.074 4.340 0.000 0.000 0.285 4 L C 0.038 176.857 176.870 -0.085 0.000 1.035 4 L CA -0.178 54.572 54.840 -0.151 0.000 0.806 4 L CB 1.940 43.885 42.059 -0.190 0.000 1.214 4 L HN 0.677 nan 8.230 nan 0.000 0.426 5 T N 1.285 115.801 114.554 -0.064 0.000 2.824 5 T HA 0.482 4.833 4.350 0.000 0.000 0.282 5 T C -0.550 174.152 174.700 0.003 0.000 0.993 5 T CA -0.846 61.243 62.100 -0.019 0.000 0.967 5 T CB 1.909 70.772 68.868 -0.008 0.000 0.960 5 T HN 0.454 nan 8.240 nan 0.000 0.441 6 Q N 1.594 121.419 119.800 0.041 0.000 2.312 6 Q HA 0.547 4.887 4.340 0.000 0.000 0.263 6 Q C -0.014 176.059 176.000 0.122 0.000 0.995 6 Q CA -0.832 55.030 55.803 0.098 0.000 0.853 6 Q CB 1.713 30.529 28.738 0.130 0.000 1.300 6 Q HN 0.866 nan 8.270 nan 0.000 0.448 7 S N 0.833 116.626 115.700 0.155 0.000 2.564 7 S HA 0.033 4.503 4.470 0.000 0.000 0.263 7 S C 0.351 175.032 174.600 0.136 0.000 1.378 7 S CA -0.508 57.776 58.200 0.140 0.000 0.996 7 S CB 0.530 63.827 63.200 0.163 0.000 0.881 7 S HN 0.511 nan 8.310 nan 0.000 0.555 8 S N 0.689 116.455 115.700 0.110 0.000 2.632 8 S HA 0.283 4.753 4.470 0.000 0.000 0.267 8 S C 0.246 174.916 174.600 0.117 0.000 1.276 8 S CA -0.733 57.527 58.200 0.100 0.000 0.998 8 S CB 0.363 63.604 63.200 0.069 0.000 0.953 8 S HN 0.702 nan 8.310 nan 0.000 0.547 9 S N 2.134 117.897 115.700 0.105 0.000 2.752 9 S HA 0.324 4.794 4.470 0.000 0.000 0.329 9 S C 0.120 174.780 174.600 0.100 0.000 1.204 9 S CA -0.467 57.801 58.200 0.113 0.000 1.252 9 S CB -0.572 62.680 63.200 0.086 0.000 1.053 9 S HN 0.746 nan 8.310 nan 0.000 0.533 10 A N 3.642 126.550 122.820 0.146 0.000 2.387 10 A HA 0.887 5.207 4.320 0.000 0.000 0.303 10 A C -0.115 177.560 177.584 0.152 0.000 1.145 10 A CA -0.829 51.267 52.037 0.098 0.000 0.801 10 A CB 1.412 20.464 19.000 0.086 0.000 1.342 10 A HN 0.631 nan 8.150 nan 0.000 0.440 11 S N -0.701 114.981 115.700 -0.031 0.000 2.568 11 S HA 0.892 5.362 4.470 0.000 0.000 0.293 11 S C -1.230 173.265 174.600 -0.174 0.000 1.089 11 S CA -0.318 57.919 58.200 0.062 0.000 0.945 11 S CB 1.016 64.224 63.200 0.014 0.000 1.077 11 S HN 0.492 nan 8.310 nan 0.000 0.485 12 F N -0.004 119.949 119.950 0.005 0.000 2.790 12 F HA 0.710 5.237 4.527 0.000 0.000 0.337 12 F C 0.558 176.354 175.800 -0.007 0.000 1.163 12 F CA -0.815 57.180 58.000 -0.009 0.000 0.997 12 F CB 1.216 40.201 39.000 -0.025 0.000 1.437 12 F HN 0.513 nan 8.300 nan 0.000 0.512 13 S N 0.144 115.966 115.700 0.204 0.000 2.759 13 S HA 0.637 5.107 4.470 0.000 0.000 0.310 13 S C -1.094 173.555 174.600 0.082 0.000 1.123 13 S CA -0.736 57.525 58.200 0.102 0.000 0.959 13 S CB 1.780 65.014 63.200 0.057 0.000 1.172 13 S HN 0.513 nan 8.310 nan 0.000 0.539 14 L N 0.946 122.195 121.223 0.044 0.000 2.395 14 L HA 0.535 4.875 4.340 0.000 0.000 0.269 14 L C 1.281 178.155 176.870 0.007 0.000 1.133 14 L CA 0.872 55.724 54.840 0.020 0.000 0.812 14 L CB 0.577 42.646 42.059 0.016 0.000 1.125 14 L HN 0.973 nan 8.230 nan 0.000 0.452 15 G N 2.441 111.233 108.800 -0.014 0.000 2.284 15 G HA2 -0.332 3.628 3.960 0.000 0.000 0.261 15 G HA3 -0.332 3.628 3.960 0.000 0.000 0.261 15 G C 0.487 175.370 174.900 -0.029 0.000 0.997 15 G CA 0.295 45.380 45.100 -0.024 0.000 0.621 15 G HN 1.081 nan 8.290 nan 0.000 0.534 16 A N -0.270 122.545 122.820 -0.008 0.000 2.346 16 A HA 0.702 5.022 4.320 0.000 0.000 0.255 16 A C 0.807 178.363 177.584 -0.047 0.000 1.113 16 A CA 1.297 53.342 52.037 0.014 0.000 0.798 16 A CB 0.586 19.649 19.000 0.105 0.000 1.073 16 A HN 1.444 nan 8.150 nan 0.000 0.502 17 S N -1.503 114.185 115.700 -0.021 0.000 2.532 17 S HA 0.716 5.186 4.470 0.000 0.000 0.301 17 S C -0.497 174.028 174.600 -0.125 0.000 1.083 17 S CA 0.111 58.244 58.200 -0.112 0.000 1.025 17 S CB 1.269 64.421 63.200 -0.081 0.000 1.056 17 S HN 1.803 nan 8.310 nan 0.000 0.494 18 A N 3.327 125.933 122.820 -0.357 0.000 2.455 18 A HA 0.739 5.059 4.320 0.000 0.000 0.300 18 A C -1.085 176.289 177.584 -0.349 0.000 1.040 18 A CA -0.744 50.973 52.037 -0.534 0.000 0.697 18 A CB 1.419 19.552 19.000 -1.445 0.000 1.265 18 A HN 0.695 nan 8.150 nan 0.000 0.407 19 K N 2.738 123.046 120.400 -0.152 0.000 2.502 19 K HA 0.592 4.912 4.320 0.000 0.000 0.254 19 K C -1.740 174.827 176.600 -0.056 0.000 0.947 19 K CA -0.568 55.639 56.287 -0.134 0.000 0.834 19 K CB 0.802 33.258 32.500 -0.073 0.000 1.112 19 K HN 0.550 nan 8.250 nan 0.000 0.427 20 L N 2.442 123.569 121.223 -0.161 0.000 2.343 20 L HA 0.462 4.802 4.340 0.000 0.000 0.275 20 L C 0.007 176.969 176.870 0.152 0.000 1.056 20 L CA -0.127 54.685 54.840 -0.046 0.000 0.804 20 L CB 1.945 43.854 42.059 -0.251 0.000 1.203 20 L HN 0.582 nan 8.230 nan 0.000 0.440 21 T N 0.774 115.508 114.554 0.299 0.000 2.824 21 T HA 0.427 4.777 4.350 0.000 0.000 0.282 21 T C -1.157 173.726 174.700 0.304 0.000 0.993 21 T CA -0.400 61.894 62.100 0.323 0.000 0.967 21 T CB 1.337 70.373 68.868 0.281 0.000 0.960 21 T HN 0.650 nan 8.240 nan 0.000 0.441 22 c N 3.759 122.484 118.600 0.209 0.000 2.364 22 c HA 0.756 5.326 4.570 0.000 0.000 0.324 22 c C -0.148 173.889 174.090 -0.087 0.000 1.234 22 c CA -0.190 56.140 56.329 0.002 0.000 1.417 22 c CB -0.230 42.106 42.510 -0.289 0.000 2.101 22 c HN 0.935 nan 8.230 nan 0.000 0.466 23 T N 7.027 121.537 114.554 -0.074 0.000 2.807 23 T HA 0.469 4.819 4.350 0.000 0.000 0.279 23 T C -0.098 174.547 174.700 -0.092 0.000 0.993 23 T CA -0.219 61.833 62.100 -0.080 0.000 0.970 23 T CB 1.133 69.979 68.868 -0.035 0.000 0.950 23 T HN 0.626 nan 8.240 nan 0.000 0.441 24 L N 2.352 123.519 121.223 -0.094 0.000 2.475 24 L HA 0.369 4.709 4.340 0.000 0.000 0.253 24 L C 1.295 178.128 176.870 -0.062 0.000 1.198 24 L CA -0.510 54.268 54.840 -0.104 0.000 0.814 24 L CB 0.576 42.589 42.059 -0.078 0.000 1.134 24 L HN 0.775 nan 8.230 nan 0.000 0.478 25 S N -0.479 115.183 115.700 -0.064 0.000 2.589 25 S HA 0.017 4.487 4.470 0.000 0.000 0.265 25 S C 1.127 175.752 174.600 0.043 0.000 1.342 25 S CA -0.035 58.165 58.200 -0.000 0.000 1.005 25 S CB 1.333 64.554 63.200 0.035 0.000 0.909 25 S HN 0.684 nan 8.310 nan 0.000 0.555 26 S N 0.476 116.196 115.700 0.034 0.000 2.365 26 S HA -0.294 4.176 4.470 0.000 0.000 0.221 26 S C 1.978 176.583 174.600 0.008 0.000 1.037 26 S CA 1.957 60.169 58.200 0.019 0.000 1.060 26 S CB -1.021 62.184 63.200 0.009 0.000 0.974 26 S HN 0.864 nan 8.310 nan 0.000 0.427 27 Q N -0.201 119.583 119.800 -0.026 0.000 2.248 27 Q HA -0.161 4.179 4.340 0.000 0.000 0.208 27 Q C -0.048 175.791 176.000 -0.270 0.000 0.984 27 Q CA 1.490 57.193 55.803 -0.168 0.000 0.875 27 Q CB -0.050 28.526 28.738 -0.270 0.000 0.910 27 Q HN 0.754 nan 8.270 nan 0.000 0.433 32 T N 1.176 115.833 114.554 0.173 0.000 3.081 32 T HA 0.332 4.682 4.350 0.000 0.000 0.255 32 T C 0.042 174.792 174.700 0.083 0.000 1.113 32 T CA 0.140 62.293 62.100 0.088 0.000 1.082 32 T CB -0.482 68.386 68.868 0.000 0.000 0.939 32 T HN 0.423 nan 8.240 nan 0.000 0.506 33 Y N 2.122 122.414 120.300 -0.014 0.000 2.550 33 Y HA 0.266 4.816 4.550 0.000 0.000 0.343 33 Y C 1.217 177.093 175.900 -0.039 0.000 1.245 33 Y CA -0.112 57.970 58.100 -0.031 0.000 1.462 33 Y CB 0.246 38.677 38.460 -0.048 0.000 1.340 33 Y HN -0.094 nan 8.280 nan 0.000 0.604 34 T N 5.116 119.732 114.554 0.103 0.000 2.744 34 T HA 0.499 4.849 4.350 0.000 0.000 0.291 34 T C 0.022 174.748 174.700 0.044 0.000 0.957 34 T CA -0.579 61.557 62.100 0.061 0.000 1.002 34 T CB -0.258 68.635 68.868 0.040 0.000 0.919 34 T HN 0.528 nan 8.240 nan 0.000 0.468 35 I N 0.325 120.901 120.570 0.009 0.000 3.205 35 I HA 0.779 4.949 4.170 0.000 0.000 0.310 35 I C -0.475 175.634 176.117 -0.013 0.000 1.089 35 I CA -1.127 60.132 61.300 -0.069 0.000 1.023 35 I CB 1.822 39.703 38.000 -0.198 0.000 1.269 35 I HN 0.400 nan 8.210 nan 0.000 0.512 36 E N 1.080 121.257 120.200 -0.038 0.000 2.238 36 E HA 0.389 4.739 4.350 0.000 0.000 0.267 36 E C -2.111 174.440 176.600 -0.082 0.000 0.887 36 E CA -0.417 56.017 56.400 0.057 0.000 0.769 36 E CB 2.129 31.977 29.700 0.245 0.000 1.187 36 E HN 0.511 nan 8.360 nan 0.000 0.416 37 W N 1.938 123.180 121.300 -0.097 0.000 2.475 37 W HA 0.405 5.065 4.660 0.000 0.000 0.317 37 W C -0.915 175.461 176.519 -0.237 0.000 1.046 37 W CA -0.358 56.964 57.345 -0.038 0.000 1.215 37 W CB 1.000 30.449 29.460 -0.019 0.000 1.335 37 W HN 0.474 nan 8.180 nan 0.000 0.471 38 Y N 1.482 122.070 120.300 0.480 0.000 2.524 38 Y HA 0.408 4.958 4.550 0.000 0.000 0.344 38 Y C -0.063 175.991 175.900 0.257 0.000 1.012 38 Y CA -1.286 57.011 58.100 0.328 0.000 1.068 38 Y CB 2.174 40.809 38.460 0.293 0.000 1.249 38 Y HN 0.299 nan 8.280 nan 0.000 0.468 39 Q N 2.505 122.439 119.800 0.223 0.000 2.356 39 Q HA 0.430 4.770 4.340 0.000 0.000 0.270 39 Q C -1.715 174.237 176.000 -0.080 0.000 1.058 39 Q CA -0.905 54.843 55.803 -0.092 0.000 0.802 39 Q CB 2.180 30.822 28.738 -0.159 0.000 1.303 39 Q HN 0.800 nan 8.270 nan 0.000 0.444 40 Q N 3.404 123.102 119.800 -0.170 0.000 2.303 40 Q HA 0.294 4.634 4.340 0.000 0.000 0.267 40 Q C -1.368 174.561 176.000 -0.117 0.000 1.011 40 Q CA -0.348 55.397 55.803 -0.098 0.000 0.740 40 Q CB 1.795 30.495 28.738 -0.063 0.000 1.250 40 Q HN 0.707 nan 8.270 nan 0.000 0.458 41 Q N 3.098 122.849 119.800 -0.081 0.000 2.256 41 Q HA 0.404 4.744 4.340 0.000 0.000 0.232 41 Q C -2.274 173.704 176.000 -0.035 0.000 0.965 41 Q CA -2.014 53.756 55.803 -0.056 0.000 0.908 41 Q CB 0.711 29.430 28.738 -0.032 0.000 1.209 41 Q HN 0.476 nan 8.270 nan 0.000 0.489 42 P HA -0.088 nan 4.420 nan 0.000 0.261 42 P C -0.402 176.890 177.300 -0.014 0.000 1.183 42 P CA 0.920 64.011 63.100 -0.014 0.000 0.761 42 P CB 0.205 31.903 31.700 -0.004 0.000 0.785 43 L N 0.033 121.246 121.223 -0.017 0.000 4.696 43 L HA -0.295 4.045 4.340 0.000 0.000 0.425 43 L C 0.386 177.246 176.870 -0.017 0.000 1.115 43 L CA 1.084 55.915 54.840 -0.016 0.000 0.996 43 L CB -1.427 40.626 42.059 -0.010 0.000 2.077 43 L HN 0.505 nan 8.230 nan 0.000 0.792 44 K N -0.325 120.063 120.400 -0.020 0.000 2.281 44 K HA 0.651 4.971 4.320 0.000 0.000 0.242 44 K C -2.339 174.247 176.600 -0.023 0.000 0.971 44 K CA -1.872 54.404 56.287 -0.018 0.000 0.834 44 K CB 1.394 33.885 32.500 -0.015 0.000 1.181 44 K HN -0.281 nan 8.250 nan 0.000 0.435 45 P HA 0.182 nan 4.420 nan 0.000 0.274 45 P C -2.563 174.732 177.300 -0.008 0.000 1.246 45 P CA -1.207 61.881 63.100 -0.019 0.000 0.795 45 P CB -0.016 31.679 31.700 -0.008 0.000 1.006 46 P HA 0.184 nan 4.420 nan 0.000 0.271 46 P C -0.652 176.718 177.300 0.117 0.000 1.218 46 P CA 0.041 63.162 63.100 0.036 0.000 0.780 46 P CB 0.473 32.164 31.700 -0.014 0.000 0.901 47 K N 2.649 123.143 120.400 0.156 0.000 2.292 47 K HA 0.262 4.582 4.320 0.000 0.000 0.257 47 K C -1.079 175.683 176.600 0.270 0.000 0.940 47 K CA -0.845 55.542 56.287 0.166 0.000 0.811 47 K CB 0.609 33.135 32.500 0.044 0.000 1.120 47 K HN 0.315 nan 8.250 nan 0.000 0.428 48 Y N 4.744 125.132 120.300 0.145 0.000 2.537 48 Y HA 0.043 4.594 4.550 0.000 0.000 0.339 48 Y C 0.317 176.157 175.900 -0.100 0.000 1.066 48 Y CA 0.137 58.231 58.100 -0.010 0.000 1.357 48 Y CB 0.513 38.995 38.460 0.036 0.000 1.175 48 Y HN 0.428 nan 8.280 nan 0.000 0.525 49 V N 6.533 126.112 119.914 -0.559 0.000 2.436 49 V HA 0.027 4.147 4.120 0.000 0.000 0.240 49 V C 0.426 176.070 176.094 -0.750 0.000 1.040 49 V CA 1.619 63.595 62.300 -0.540 0.000 1.052 49 V CB -0.440 31.244 31.823 -0.233 0.000 0.707 49 V HN 0.861 nan 8.190 nan 0.000 0.469 50 M N -0.144 119.007 119.600 -0.749 0.000 2.956 50 M HA 0.544 5.024 4.480 0.000 0.000 0.272 50 M C -2.152 174.157 176.300 0.015 0.000 1.132 50 M CA -0.867 54.174 55.300 -0.432 0.000 0.805 50 M CB 2.036 34.580 32.600 -0.093 0.000 1.639 50 M HN 0.117 nan 8.290 nan 0.000 0.520 51 E N 1.671 121.990 120.200 0.198 0.000 2.145 51 E HA 0.697 5.047 4.350 0.000 0.000 0.270 51 E C -1.683 175.053 176.600 0.226 0.000 0.906 51 E CA -0.781 55.770 56.400 0.252 0.000 0.761 51 E CB 2.135 31.993 29.700 0.263 0.000 1.116 51 E HN 0.685 nan 8.360 nan 0.000 0.408 52 L N 3.054 124.403 121.223 0.209 0.000 2.325 52 L HA 0.470 4.810 4.340 0.000 0.000 0.281 52 L C -0.886 176.068 176.870 0.141 0.000 1.004 52 L CA -0.450 54.514 54.840 0.207 0.000 0.823 52 L CB 1.089 43.294 42.059 0.244 0.000 1.236 52 L HN 0.560 nan 8.230 nan 0.000 0.415 53 K N 3.273 123.755 120.400 0.136 0.000 2.109 53 K HA 0.309 4.629 4.320 0.000 0.000 0.243 53 K C 0.794 177.445 176.600 0.086 0.000 1.006 53 K CA -0.452 55.891 56.287 0.092 0.000 0.917 53 K CB 1.181 33.727 32.500 0.077 0.000 1.081 53 K HN 0.615 nan 8.250 nan 0.000 0.468 54 K N 0.423 120.859 120.400 0.061 0.000 2.097 54 K HA -0.170 4.150 4.320 0.000 0.000 0.206 54 K C 0.765 177.405 176.600 0.066 0.000 1.049 54 K CA 1.983 58.304 56.287 0.057 0.000 0.933 54 K CB -0.127 32.396 32.500 0.039 0.000 0.717 54 K HN 0.599 nan 8.250 nan 0.000 0.442 55 D N -0.304 120.135 120.400 0.065 0.000 2.319 55 D HA 0.079 4.719 4.640 0.000 0.000 0.230 55 D C 1.127 177.483 176.300 0.093 0.000 1.094 55 D CA 0.556 54.596 54.000 0.067 0.000 0.856 55 D CB 0.373 41.201 40.800 0.048 0.000 0.915 55 D HN 0.501 nan 8.370 nan 0.000 0.517 56 G N -0.290 108.583 108.800 0.122 0.000 2.217 56 G HA2 -0.290 3.670 3.960 0.000 0.000 0.246 56 G HA3 -0.290 3.670 3.960 0.000 0.000 0.246 56 G C 0.446 175.506 174.900 0.267 0.000 0.990 56 G CA 0.172 45.377 45.100 0.174 0.000 0.627 56 G HN 0.423 nan 8.290 nan 0.000 0.522 57 S N 2.393 118.195 115.700 0.170 0.000 2.552 57 S HA 0.507 4.977 4.470 0.000 0.000 0.289 57 S C 0.176 174.890 174.600 0.192 0.000 1.304 57 S CA 0.725 58.994 58.200 0.116 0.000 1.063 57 S CB 0.234 63.465 63.200 0.052 0.000 0.848 57 S HN 1.000 nan 8.310 nan 0.000 0.499 58 H N -0.980 118.122 119.070 0.053 0.000 3.068 58 H HA 0.593 5.150 4.556 0.000 0.000 0.342 58 H C -1.550 173.806 175.328 0.047 0.000 1.284 58 H CA -1.083 55.002 56.048 0.061 0.000 1.181 58 H CB 0.797 30.600 29.762 0.068 0.000 1.898 58 H HN 0.539 nan 8.280 nan 0.000 0.540 59 S N 1.078 116.836 115.700 0.096 0.000 2.538 59 S HA 0.504 4.974 4.470 0.000 0.000 0.288 59 S C -0.072 174.568 174.600 0.066 0.000 1.108 59 S CA -0.438 57.789 58.200 0.045 0.000 0.971 59 S CB 2.000 65.230 63.200 0.049 0.000 1.041 59 S HN 0.953 nan 8.310 nan 0.000 0.483 60 T N 0.325 114.892 114.554 0.021 0.000 2.902 60 T HA 0.763 5.113 4.350 0.000 0.000 0.280 60 T C 0.732 175.377 174.700 -0.093 0.000 0.992 60 T CA -0.384 61.661 62.100 -0.091 0.000 1.015 60 T CB 0.798 69.632 68.868 -0.057 0.000 1.044 60 T HN 1.004 nan 8.240 nan 0.000 0.520 61 G N -0.047 108.606 108.800 -0.245 0.000 2.535 61 G HA2 0.477 4.437 3.960 0.000 0.000 0.303 61 G HA3 0.477 4.437 3.960 0.000 0.000 0.303 61 G C -0.807 174.090 174.900 -0.003 0.000 1.237 61 G CA -0.841 44.243 45.100 -0.027 0.000 0.986 61 G HN 0.746 nan 8.290 nan 0.000 0.494 62 D N -0.449 119.989 120.400 0.063 0.000 2.493 62 D HA 0.377 5.017 4.640 0.000 0.000 0.240 62 D C 1.329 177.632 176.300 0.004 0.000 1.142 62 D CA 1.637 55.658 54.000 0.036 0.000 0.872 62 D CB 0.785 41.616 40.800 0.052 0.000 1.173 62 D HN 0.911 nan 8.370 nan 0.000 0.467 63 G N 1.989 110.787 108.800 -0.004 0.000 2.176 63 G HA2 -0.224 3.736 3.960 0.000 0.000 0.252 63 G HA3 -0.224 3.736 3.960 0.000 0.000 0.252 63 G C 0.079 174.948 174.900 -0.052 0.000 1.024 63 G CA -0.406 44.685 45.100 -0.015 0.000 0.755 63 G HN 0.427 nan 8.290 nan 0.000 0.507 64 I N 0.812 121.337 120.570 -0.075 0.000 2.336 64 I HA 0.322 4.492 4.170 0.000 0.000 0.292 64 I C -1.808 174.303 176.117 -0.010 0.000 0.991 64 I CA -2.966 58.245 61.300 -0.148 0.000 1.227 64 I CB 0.979 38.839 38.000 -0.234 0.000 1.366 64 I HN -0.145 nan 8.210 nan 0.000 0.466 65 P HA 0.116 nan 4.420 nan 0.000 0.268 65 P C 0.243 177.702 177.300 0.265 0.000 1.204 65 P CA -0.058 63.178 63.100 0.227 0.000 0.768 65 P CB 0.731 32.641 31.700 0.350 0.000 0.842 66 D N 1.462 121.941 120.400 0.131 0.000 2.384 66 D HA -0.125 4.515 4.640 0.000 0.000 0.222 66 D C 1.424 177.762 176.300 0.064 0.000 0.976 66 D CA 0.643 54.700 54.000 0.095 0.000 0.915 66 D CB -0.065 40.764 40.800 0.050 0.000 0.896 66 D HN 0.392 nan 8.370 nan 0.000 0.523 67 R N -0.535 119.984 120.500 0.032 0.000 2.346 67 R HA 0.080 4.420 4.340 0.000 0.000 0.225 67 R C -0.506 175.588 176.300 -0.342 0.000 0.987 67 R CA 0.040 56.051 56.100 -0.148 0.000 1.106 67 R CB -0.472 29.703 30.300 -0.208 0.000 1.090 67 R HN -0.005 nan 8.270 nan 0.000 0.502 68 F N 1.483 121.375 119.950 -0.096 0.000 2.403 68 F HA 0.339 4.866 4.527 0.000 0.000 0.355 68 F C -0.072 175.652 175.800 -0.127 0.000 1.119 68 F CA -0.515 57.399 58.000 -0.143 0.000 1.007 68 F CB 1.884 40.808 39.000 -0.127 0.000 1.194 68 F HN 0.108 nan 8.300 nan 0.000 0.443 69 S N 1.462 117.121 115.700 -0.070 0.000 2.627 69 S HA 0.975 5.445 4.470 0.000 0.000 0.283 69 S C -0.531 173.862 174.600 -0.345 0.000 1.127 69 S CA -0.967 57.151 58.200 -0.137 0.000 0.863 69 S CB 1.969 65.129 63.200 -0.068 0.000 1.121 69 S HN 0.770 nan 8.310 nan 0.000 0.479 70 G N 0.209 108.562 108.800 -0.745 0.000 2.519 70 G HA2 0.725 4.685 3.960 0.000 0.000 0.307 70 G HA3 0.725 4.685 3.960 0.000 0.000 0.307 70 G C -0.869 173.826 174.900 -0.342 0.000 1.266 70 G CA -0.725 44.050 45.100 -0.543 0.000 0.970 70 G HN 1.383 nan 8.290 nan 0.000 0.481 71 S N -0.766 114.926 115.700 -0.013 0.000 2.618 71 S HA 0.869 5.339 4.470 0.000 0.000 0.277 71 S C -0.739 174.051 174.600 0.317 0.000 1.138 71 S CA -0.792 57.498 58.200 0.150 0.000 0.844 71 S CB 2.064 65.340 63.200 0.127 0.000 1.127 71 S HN 0.753 nan 8.310 nan 0.000 0.474 72 S N 0.687 116.559 115.700 0.287 0.000 2.549 72 S HA 0.790 5.261 4.470 0.000 0.000 0.280 72 S C -0.996 173.781 174.600 0.294 0.000 1.109 72 S CA -0.758 57.575 58.200 0.221 0.000 0.905 72 S CB 1.788 65.058 63.200 0.117 0.000 1.081 72 S HN 0.831 nan 8.310 nan 0.000 0.477 73 S N 1.536 117.394 115.700 0.264 0.000 2.293 73 S HA 0.556 5.026 4.470 0.000 0.000 0.154 73 S C 0.644 175.320 174.600 0.127 0.000 1.602 73 S CA 0.315 58.670 58.200 0.258 0.000 1.260 73 S CB -0.578 62.901 63.200 0.465 0.000 1.270 73 S HN 1.466 nan 8.310 nan 0.000 0.416 74 G N 3.372 112.221 108.800 0.081 0.000 3.487 74 G HA2 -0.301 3.659 3.960 0.000 0.000 0.295 74 G HA3 -0.301 3.659 3.960 0.000 0.000 0.295 74 G C 1.029 175.947 174.900 0.030 0.000 1.454 74 G CA 0.284 45.416 45.100 0.052 0.000 1.039 74 G HN 1.608 nan 8.290 nan 0.000 0.624 75 A N 0.336 123.164 122.820 0.014 0.000 2.252 75 A HA 0.544 4.864 4.320 0.000 0.000 0.213 75 A C 0.539 178.084 177.584 -0.064 0.000 1.188 75 A CA 1.338 53.371 52.037 -0.007 0.000 0.863 75 A CB 0.162 19.162 19.000 0.000 0.000 0.893 75 A HN 0.535 nan 8.150 nan 0.000 0.495 76 D N 0.827 121.162 120.400 -0.108 0.000 2.210 76 D HA 0.474 5.114 4.640 0.000 0.000 0.249 76 D C 0.002 176.008 176.300 -0.490 0.000 1.078 76 D CA 0.116 53.921 54.000 -0.324 0.000 0.875 76 D CB 0.756 41.316 40.800 -0.401 0.000 1.175 76 D HN 0.017 nan 8.370 nan 0.000 0.440 77 R N 2.424 122.638 120.500 -0.476 0.000 2.476 77 R HA 0.373 4.713 4.340 0.000 0.000 0.305 77 R C -1.072 175.114 176.300 -0.191 0.000 0.965 77 R CA -0.718 55.242 56.100 -0.233 0.000 0.867 77 R CB 0.807 31.105 30.300 -0.004 0.000 1.176 77 R HN 0.494 nan 8.270 nan 0.000 0.447 78 Y N 1.548 121.971 120.300 0.206 0.000 2.496 78 Y HA 0.565 5.115 4.550 0.000 0.000 0.331 78 Y C 0.122 175.943 175.900 -0.132 0.000 1.140 78 Y CA -1.266 56.890 58.100 0.094 0.000 1.166 78 Y CB 1.390 39.848 38.460 -0.003 0.000 1.249 78 Y HN 0.331 nan 8.280 nan 0.000 0.479 79 L N 2.554 123.614 121.223 -0.273 0.000 2.406 79 L HA 0.593 4.933 4.340 0.000 0.000 0.270 79 L C -0.792 175.805 176.870 -0.455 0.000 0.982 79 L CA -0.574 53.868 54.840 -0.663 0.000 0.843 79 L CB 1.112 42.248 42.059 -1.538 0.000 1.225 79 L HN 0.631 nan 8.230 nan 0.000 0.412 80 S N 5.242 120.734 115.700 -0.347 0.000 2.451 80 S HA 0.789 5.260 4.470 0.000 0.000 0.301 80 S C -0.297 174.057 174.600 -0.411 0.000 1.116 80 S CA -0.605 57.401 58.200 -0.323 0.000 1.093 80 S CB 1.211 64.276 63.200 -0.225 0.000 1.017 80 S HN 0.516 nan 8.310 nan 0.000 0.482 81 I N 3.069 123.334 120.570 -0.508 0.000 2.420 81 I HA 0.291 4.461 4.170 0.000 0.000 0.282 81 I C 0.242 176.057 176.117 -0.504 0.000 1.019 81 I CA -0.508 60.369 61.300 -0.706 0.000 1.130 81 I CB 1.746 39.209 38.000 -0.895 0.000 1.262 81 I HN 0.809 nan 8.210 nan 0.000 0.454 82 S N 4.458 119.915 115.700 -0.405 0.000 2.554 82 S HA 0.427 4.897 4.470 0.000 0.000 0.278 82 S C 0.184 174.640 174.600 -0.240 0.000 1.242 82 S CA -0.457 57.586 58.200 -0.262 0.000 1.051 82 S CB 1.172 64.263 63.200 -0.181 0.000 0.986 82 S HN 0.739 nan 8.310 nan 0.000 0.502 83 N N 0.965 119.563 118.700 -0.170 0.000 2.522 83 N HA -0.150 4.590 4.740 0.000 0.000 0.281 83 N C -1.009 174.410 175.510 -0.152 0.000 1.267 83 N CA 0.370 53.345 53.050 -0.125 0.000 0.675 83 N CB -1.399 37.029 38.487 -0.098 0.000 0.890 83 N HN 0.764 nan 8.380 nan 0.000 0.542 84 I N 2.336 122.821 120.570 -0.141 0.000 2.517 84 I HA 0.016 4.186 4.170 0.000 0.000 0.285 84 I C 0.718 176.798 176.117 -0.062 0.000 1.106 84 I CA -0.027 61.189 61.300 -0.140 0.000 1.402 84 I CB 0.593 38.510 38.000 -0.137 0.000 1.399 84 I HN 0.304 nan 8.210 nan 0.000 0.535 85 Q N 8.073 127.847 119.800 -0.043 0.000 2.266 85 Q HA 0.310 4.650 4.340 0.000 0.000 0.261 85 Q C -1.845 174.171 176.000 0.027 0.000 0.985 85 Q CA -2.042 53.762 55.803 0.001 0.000 0.873 85 Q CB 1.246 29.995 28.738 0.018 0.000 1.306 85 Q HN 0.291 nan 8.270 nan 0.000 0.447 86 P HA -0.162 nan 4.420 nan 0.000 0.226 86 P C 0.262 177.595 177.300 0.054 0.000 1.146 86 P CA 1.292 64.418 63.100 0.043 0.000 0.773 86 P CB 0.408 32.128 31.700 0.035 0.000 0.772 87 E N -0.769 119.467 120.200 0.060 0.000 2.152 87 E HA -0.125 4.225 4.350 0.000 0.000 0.192 87 E C 1.162 177.828 176.600 0.110 0.000 0.983 87 E CA 0.699 57.143 56.400 0.073 0.000 0.818 87 E CB -0.537 29.209 29.700 0.077 0.000 0.758 87 E HN 0.286 nan 8.360 nan 0.000 0.467 88 D N 1.369 121.851 120.400 0.137 0.000 2.392 88 D HA -0.090 4.550 4.640 0.000 0.000 0.228 88 D C 0.208 176.645 176.300 0.228 0.000 1.003 88 D CA 0.532 54.669 54.000 0.229 0.000 0.917 88 D CB -0.179 40.706 40.800 0.141 0.000 0.890 88 D HN 0.266 nan 8.370 nan 0.000 0.532 89 E N 0.367 120.648 120.200 0.135 0.000 2.299 89 E HA 0.332 4.682 4.350 0.000 0.000 0.272 89 E C -0.450 176.188 176.600 0.064 0.000 1.043 89 E CA -0.316 56.156 56.400 0.120 0.000 0.895 89 E CB 0.466 30.215 29.700 0.083 0.000 1.011 89 E HN 0.106 nan 8.360 nan 0.000 0.432 90 A N 4.228 127.074 122.820 0.044 0.000 2.526 90 A HA 0.387 4.707 4.320 0.000 0.000 0.306 90 A C -1.561 175.955 177.584 -0.114 0.000 1.088 90 A CA -0.818 51.151 52.037 -0.113 0.000 0.600 90 A CB 0.584 19.394 19.000 -0.317 0.000 1.423 90 A HN 0.541 nan 8.150 nan 0.000 0.582 91 I N 0.855 121.313 120.570 -0.187 0.000 2.362 91 I HA 0.415 4.585 4.170 0.000 0.000 0.289 91 I C -1.420 174.604 176.117 -0.155 0.000 0.994 91 I CA -0.309 60.958 61.300 -0.055 0.000 1.158 91 I CB 1.236 39.232 38.000 -0.008 0.000 1.315 91 I HN 0.558 nan 8.210 nan 0.000 0.451 92 Y N 6.748 127.169 120.300 0.201 0.000 2.328 92 Y HA 0.531 5.081 4.550 0.000 0.000 0.337 92 Y C -0.194 175.926 175.900 0.365 0.000 1.008 92 Y CA -0.562 57.724 58.100 0.309 0.000 1.129 92 Y CB 1.205 39.861 38.460 0.327 0.000 1.185 92 Y HN 0.333 nan 8.280 nan 0.000 0.476 93 I N 3.465 124.330 120.570 0.492 0.000 2.545 93 I HA 0.460 4.631 4.170 0.000 0.000 0.292 93 I C -0.673 175.649 176.117 0.342 0.000 1.040 93 I CA -0.873 60.649 61.300 0.370 0.000 1.068 93 I CB 1.444 39.618 38.000 0.291 0.000 1.251 93 I HN 0.626 nan 8.210 nan 0.000 0.424 94 c N 2.338 120.933 118.600 -0.007 0.000 2.435 94 c HA 1.024 5.594 4.570 0.000 0.000 0.333 94 c C 0.309 174.350 174.090 -0.081 0.000 1.202 94 c CA -0.517 55.611 56.329 -0.335 0.000 1.830 94 c CB 0.480 42.332 42.510 -1.098 0.000 2.326 94 c HN 1.002 nan 8.230 nan 0.000 0.507 95 G N 0.137 108.901 108.800 -0.060 0.000 2.642 95 G HA2 0.741 4.701 3.960 0.000 0.000 0.293 95 G HA3 0.741 4.701 3.960 0.000 0.000 0.293 95 G C -1.670 172.928 174.900 -0.504 0.000 1.341 95 G CA -0.633 44.294 45.100 -0.289 0.000 0.916 95 G HN 1.647 nan 8.290 nan 0.000 0.474 96 V N -0.020 119.275 119.914 -1.033 0.000 2.851 96 V HA 0.857 4.977 4.120 0.000 0.000 0.307 96 V C 0.215 175.655 176.094 -1.091 0.000 1.129 96 V CA 0.202 62.026 62.300 -0.794 0.000 0.932 96 V CB 1.781 33.295 31.823 -0.514 0.000 1.024 96 V HN 1.321 nan 8.190 nan 0.000 0.426 97 G N 2.773 111.212 108.800 -0.601 0.000 2.461 97 G HA2 0.625 4.585 3.960 0.000 0.000 0.329 97 G HA3 0.625 4.585 3.960 0.000 0.000 0.329 97 G C -1.413 173.391 174.900 -0.160 0.000 1.170 97 G CA -0.254 44.630 45.100 -0.360 0.000 0.935 97 G HN 0.721 nan 8.290 nan 0.000 0.492 98 D N -0.158 120.146 120.400 -0.160 0.000 2.323 98 D HA 0.318 4.958 4.640 0.000 0.000 0.242 98 D C -0.716 175.517 176.300 -0.112 0.000 1.347 98 D CA -0.318 53.673 54.000 -0.015 0.000 0.988 98 D CB 0.962 41.785 40.800 0.038 0.000 1.314 98 D HN 0.112 nan 8.370 nan 0.000 0.564 99 T N 4.532 118.996 114.554 -0.150 0.000 3.149 99 T HA 0.537 4.887 4.350 0.000 0.000 0.373 99 T C 0.010 174.695 174.700 -0.024 0.000 1.364 99 T CA -0.278 61.739 62.100 -0.139 0.000 1.110 99 T CB -0.134 68.596 68.868 -0.231 0.000 1.127 99 T HN 0.387 nan 8.240 nan 0.000 0.576 100 I N 3.034 123.616 120.570 0.021 0.000 2.740 100 I HA 0.180 4.350 4.170 0.000 0.000 0.281 100 I C -1.295 174.845 176.117 0.039 0.000 1.427 100 I CA -0.829 60.484 61.300 0.022 0.000 1.110 100 I CB 1.237 39.230 38.000 -0.010 0.000 1.416 100 I HN 0.534 nan 8.210 nan 0.000 0.429 101 K N 5.297 125.719 120.400 0.037 0.000 5.023 101 K HA -0.143 4.177 4.320 0.000 0.000 0.618 101 K C 0.313 176.943 176.600 0.050 0.000 1.240 101 K CA 0.521 56.830 56.287 0.037 0.000 1.409 101 K CB -0.822 31.697 32.500 0.032 0.000 1.928 101 K HN 0.830 nan 8.250 nan 0.000 0.372 102 E N -0.999 119.234 120.200 0.056 0.000 3.562 102 E HA -0.293 4.057 4.350 0.000 0.000 0.298 102 E C -0.426 176.227 176.600 0.088 0.000 0.830 102 E CA 2.221 58.660 56.400 0.065 0.000 1.013 102 E CB -0.336 29.392 29.700 0.047 0.000 1.510 102 E HN 0.543 nan 8.360 nan 0.000 0.463 103 Q N -1.137 118.730 119.800 0.112 0.000 2.327 103 Q HA 0.448 4.788 4.340 0.000 0.000 0.265 103 Q C -1.640 174.478 176.000 0.197 0.000 0.993 103 Q CA -0.402 55.489 55.803 0.147 0.000 0.885 103 Q CB 0.901 29.699 28.738 0.099 0.000 1.379 103 Q HN 0.126 nan 8.270 nan 0.000 0.408 104 F N 2.487 122.455 119.950 0.030 0.000 2.538 104 F HA 0.495 5.022 4.527 0.000 0.000 0.371 104 F C -0.165 175.658 175.800 0.037 0.000 1.087 104 F CA 0.471 58.494 58.000 0.037 0.000 1.250 104 F CB 0.592 39.612 39.000 0.034 0.000 1.110 104 F HN 0.290 nan 8.300 nan 0.000 0.570 105 V N 5.249 125.175 119.914 0.020 0.000 2.891 105 V HA 0.299 4.419 4.120 0.000 0.000 0.304 105 V C -1.692 174.381 176.094 -0.034 0.000 1.171 105 V CA -1.060 61.251 62.300 0.019 0.000 0.943 105 V CB 2.172 33.976 31.823 -0.033 0.000 1.037 105 V HN 0.550 nan 8.190 nan 0.000 0.427 106 Y N 3.362 123.594 120.300 -0.112 0.000 2.361 106 Y HA 0.734 5.284 4.550 0.000 0.000 0.328 106 Y C -0.913 174.855 175.900 -0.221 0.000 1.044 106 Y CA -0.587 57.391 58.100 -0.204 0.000 1.085 106 Y CB 1.959 40.299 38.460 -0.200 0.000 1.194 106 Y HN 0.433 nan 8.280 nan 0.000 0.438 107 V N 6.533 126.154 119.914 -0.488 0.000 2.581 107 V HA 0.460 4.580 4.120 0.000 0.000 0.303 107 V C -0.775 175.110 176.094 -0.349 0.000 1.041 107 V CA -0.804 61.335 62.300 -0.269 0.000 0.907 107 V CB 1.643 33.291 31.823 -0.292 0.000 0.994 107 V HN 0.612 nan 8.190 nan 0.000 0.442 108 F N 1.477 121.431 119.950 0.006 0.000 2.450 108 F HA 0.703 5.230 4.527 0.000 0.000 0.332 108 F C 1.114 176.893 175.800 -0.035 0.000 1.093 108 F CA -0.205 57.812 58.000 0.028 0.000 1.003 108 F CB 1.730 40.764 39.000 0.057 0.000 1.151 108 F HN 0.658 nan 8.300 nan 0.000 0.474 109 G N 0.704 109.595 108.800 0.152 0.000 2.683 109 G HA2 0.314 4.274 3.960 0.000 0.000 0.260 109 G HA3 0.314 4.274 3.960 0.000 0.000 0.260 109 G C 1.029 175.989 174.900 0.099 0.000 1.238 109 G CA -0.157 44.978 45.100 0.060 0.000 0.934 109 G HN 0.920 nan 8.290 nan 0.000 0.534 110 G N -1.531 107.309 108.800 0.068 0.000 2.650 110 G HA2 0.481 4.441 3.960 0.000 0.000 0.214 110 G HA3 0.481 4.441 3.960 0.000 0.000 0.214 110 G C 0.969 175.917 174.900 0.079 0.000 1.136 110 G CA 0.936 46.075 45.100 0.064 0.000 0.789 110 G HN 1.992 nan 8.290 nan 0.000 0.536 111 G N -1.750 107.117 108.800 0.113 0.000 2.663 111 G HA2 0.189 4.149 3.960 0.000 0.000 0.686 111 G HA3 0.189 4.149 3.960 0.000 0.000 0.686 111 G C -0.591 174.411 174.900 0.171 0.000 1.246 111 G CA -0.365 44.822 45.100 0.144 0.000 0.795 111 G HN 0.710 nan 8.290 nan 0.000 0.627 112 T N 1.357 116.052 114.554 0.235 0.000 2.985 112 T HA 0.448 4.798 4.350 0.000 0.000 0.315 112 T C 0.072 174.930 174.700 0.263 0.000 1.001 112 T CA -0.634 61.618 62.100 0.253 0.000 1.016 112 T CB 1.462 70.524 68.868 0.324 0.000 0.993 112 T HN 0.737 nan 8.240 nan 0.000 0.454 113 K N 3.311 123.824 120.400 0.188 0.000 2.316 113 K HA 0.432 4.752 4.320 0.000 0.000 0.289 113 K C -0.560 176.164 176.600 0.207 0.000 1.070 113 K CA -0.407 55.980 56.287 0.166 0.000 0.928 113 K CB 0.429 32.993 32.500 0.107 0.000 1.039 113 K HN 0.322 nan 8.250 nan 0.000 0.480 114 V N 4.972 125.038 119.914 0.253 0.000 2.348 114 V HA 0.127 4.247 4.120 0.000 0.000 0.270 114 V C -0.288 175.928 176.094 0.204 0.000 1.037 114 V CA -0.559 61.906 62.300 0.275 0.000 0.872 114 V CB 1.205 33.246 31.823 0.364 0.000 1.002 114 V HN 0.802 nan 8.190 nan 0.000 0.464 115 T N 5.257 119.924 114.554 0.190 0.000 2.733 115 T HA 0.504 4.854 4.350 0.000 0.000 0.294 115 T C 0.209 175.001 174.700 0.154 0.000 0.956 115 T CA -0.264 61.919 62.100 0.139 0.000 0.987 115 T CB 1.338 70.268 68.868 0.103 0.000 0.920 115 T HN 0.304 nan 8.240 nan 0.000 0.470 116 V N 0.000 119.989 119.914 0.124 0.000 2.409 116 V HA 0.000 4.120 4.120 0.000 0.000 0.244 116 V CA 0.000 62.369 62.300 0.115 0.000 1.235 116 V CB 0.000 31.876 31.823 0.089 0.000 1.184 116 V HN 0.000 nan 8.190 nan 0.000 0.556