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 1hiw_1_R DATA FIRST_RESID 7 DATA SEQUENCE VLSGGELDKW EKIRLRPGGK KQYKLKHIVW ASRELERFAV NPGLLETSEG DATA SEQUENCE CRQILGQLQP SLQTGSEELR SLYNTIAVLY CVHQRIDVKD TKEALDKIEE DATA SEQUENCE EQNKSKKKAQ QA 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 7 V HA 0.000 nan 4.120 nan 0.000 0.244 7 V C 0.000 176.085 176.094 -0.014 0.000 1.182 7 V CA 0.000 62.281 62.300 -0.032 0.000 1.235 7 V CB 0.000 31.757 31.823 -0.110 0.000 1.184 8 L N 2.833 123.964 121.223 -0.153 0.000 2.282 8 L HA 0.635 4.976 4.340 0.001 0.000 0.288 8 L C 0.565 177.374 176.870 -0.102 0.000 1.033 8 L CA -0.034 54.688 54.840 -0.196 0.000 0.807 8 L CB 1.862 43.701 42.059 -0.366 0.000 1.209 8 L HN 0.620 nan 8.230 nan 0.000 0.423 9 S N 1.857 117.522 115.700 -0.058 0.000 2.626 9 S HA 0.363 4.834 4.470 0.001 0.000 0.257 9 S C 0.480 175.059 174.600 -0.035 0.000 1.288 9 S CA -0.503 57.677 58.200 -0.034 0.000 0.980 9 S CB 0.956 64.148 63.200 -0.014 0.000 0.975 9 S HN 0.691 nan 8.310 nan 0.000 0.577 10 G N -1.199 107.590 108.800 -0.017 0.000 2.491 10 G HA2 0.475 4.436 3.960 0.001 0.000 0.242 10 G HA3 0.475 4.436 3.960 0.001 0.000 0.242 10 G C 1.031 175.930 174.900 -0.002 0.000 1.266 10 G CA -0.144 44.953 45.100 -0.005 0.000 0.844 10 G HN 1.810 nan 8.290 nan 0.000 0.571 11 G N 1.279 110.084 108.800 0.008 0.000 4.365 11 G HA2 -0.318 3.643 3.960 0.001 0.000 0.214 11 G HA3 -0.318 3.643 3.960 0.001 0.000 0.214 11 G C 1.215 176.121 174.900 0.010 0.000 1.450 11 G CA 0.801 45.907 45.100 0.009 0.000 0.937 11 G HN 0.651 nan 8.290 nan 0.000 0.625 12 E N 0.457 120.650 120.200 -0.012 0.000 2.049 12 E HA -0.043 4.307 4.350 0.001 0.000 0.198 12 E C 2.631 179.233 176.600 0.005 0.000 1.007 12 E CA 1.387 57.766 56.400 -0.035 0.000 0.809 12 E CB -0.166 29.471 29.700 -0.105 0.000 0.749 12 E HN 0.476 nan 8.360 nan 0.000 0.450 13 L N 1.184 122.400 121.223 -0.012 0.000 2.079 13 L HA -0.239 4.102 4.340 0.001 0.000 0.210 13 L C 1.714 178.656 176.870 0.122 0.000 1.081 13 L CA 1.195 56.060 54.840 0.042 0.000 0.752 13 L CB -0.161 41.901 42.059 0.005 0.000 0.896 13 L HN 0.157 nan 8.230 nan 0.000 0.433 14 D N -0.542 119.905 120.400 0.078 0.000 2.183 14 D HA -0.159 4.481 4.640 0.001 0.000 0.203 14 D C 2.108 178.464 176.300 0.094 0.000 0.969 14 D CA 0.965 55.012 54.000 0.079 0.000 0.842 14 D CB 0.098 40.926 40.800 0.047 0.000 0.957 14 D HN 0.304 nan 8.370 nan 0.000 0.484 15 K N 0.145 120.603 120.400 0.096 0.000 2.025 15 K HA -0.095 4.226 4.320 0.001 0.000 0.207 15 K C 2.033 178.727 176.600 0.156 0.000 1.049 15 K CA 0.615 56.959 56.287 0.095 0.000 0.933 15 K CB -0.050 32.490 32.500 0.067 0.000 0.714 15 K HN 0.222 nan 8.250 nan 0.000 0.438 16 W N 2.297 123.583 121.300 -0.023 0.000 2.317 16 W HA -0.258 4.402 4.660 0.001 0.000 0.318 16 W C 0.980 177.552 176.519 0.088 0.000 1.227 16 W CA 1.743 59.083 57.345 -0.008 0.000 1.269 16 W CB -0.003 29.438 29.460 -0.031 0.000 1.155 16 W HN 0.152 nan 8.180 nan 0.000 0.484 17 E N 0.037 120.373 120.200 0.226 0.000 2.418 17 E HA -0.179 4.171 4.350 0.001 0.000 0.197 17 E C 1.762 178.382 176.600 0.034 0.000 1.026 17 E CA 1.184 57.651 56.400 0.113 0.000 0.862 17 E CB -0.052 29.746 29.700 0.162 0.000 0.799 17 E HN 0.457 nan 8.360 nan 0.000 0.518 18 K N 0.265 120.686 120.400 0.035 0.000 2.361 18 K HA 0.161 4.481 4.320 0.001 0.000 0.194 18 K C 0.594 177.187 176.600 -0.012 0.000 1.032 18 K CA 0.059 56.351 56.287 0.008 0.000 1.048 18 K CB 0.269 32.779 32.500 0.018 0.000 0.842 18 K HN -0.043 nan 8.250 nan 0.000 0.526 19 I N 2.848 123.410 120.570 -0.013 0.000 2.618 19 I HA 0.032 4.202 4.170 0.001 0.000 0.284 19 I C 0.165 176.263 176.117 -0.030 0.000 1.146 19 I CA -0.423 60.876 61.300 -0.001 0.000 1.425 19 I CB 0.495 38.495 38.000 -0.000 0.000 1.383 19 I HN 0.026 nan 8.210 nan 0.000 0.562 20 R N 4.665 125.130 120.500 -0.057 0.000 2.410 20 R HA 0.295 4.636 4.340 0.001 0.000 0.288 20 R C 0.921 177.074 176.300 -0.245 0.000 1.051 20 R CA -0.350 55.657 56.100 -0.154 0.000 1.021 20 R CB 0.756 30.995 30.300 -0.101 0.000 1.032 20 R HN 0.586 nan 8.270 nan 0.000 0.481 21 L N 1.588 122.531 121.223 -0.467 0.000 1.994 21 L HA -0.092 4.249 4.340 0.001 0.000 0.208 21 L C 0.514 177.240 176.870 -0.240 0.000 1.071 21 L CA 1.588 56.093 54.840 -0.559 0.000 0.745 21 L CB -0.132 41.577 42.059 -0.584 0.000 0.892 21 L HN 0.455 nan 8.230 nan 0.000 0.431 22 R N -1.367 119.026 120.500 -0.178 0.000 2.711 22 R HA 0.257 4.598 4.340 0.001 0.000 0.284 22 R C -1.777 174.480 176.300 -0.072 0.000 0.968 22 R CA -1.770 54.270 56.100 -0.099 0.000 0.924 22 R CB 1.110 31.355 30.300 -0.091 0.000 1.162 22 R HN -0.273 nan 8.270 nan 0.000 0.465 23 P HA -0.199 nan 4.420 nan 0.000 0.217 23 P C 0.680 177.960 177.300 -0.033 0.000 1.162 23 P CA 1.517 64.599 63.100 -0.029 0.000 0.901 23 P CB 0.197 31.887 31.700 -0.017 0.000 0.793 24 G N -1.572 107.207 108.800 -0.035 0.000 3.609 24 G HA2 0.364 4.325 3.960 0.001 0.000 0.280 24 G HA3 0.364 4.325 3.960 0.001 0.000 0.280 24 G C 0.535 175.407 174.900 -0.046 0.000 1.155 24 G CA 0.016 45.096 45.100 -0.035 0.000 0.876 24 G HN 0.363 nan 8.290 nan 0.000 0.535 25 G N -0.309 108.453 108.800 -0.062 0.000 2.537 25 G HA2 0.377 4.338 3.960 0.001 0.000 0.273 25 G HA3 0.377 4.338 3.960 0.001 0.000 0.273 25 G C 0.698 175.551 174.900 -0.078 0.000 1.189 25 G CA -0.536 44.518 45.100 -0.077 0.000 0.881 25 G HN 0.197 nan 8.290 nan 0.000 0.535 26 K N -0.296 120.057 120.400 -0.078 0.000 2.211 26 K HA 0.035 4.356 4.320 0.001 0.000 0.201 26 K C 0.470 177.015 176.600 -0.091 0.000 1.052 26 K CA 0.440 56.684 56.287 -0.071 0.000 0.973 26 K CB 0.117 32.584 32.500 -0.056 0.000 0.766 26 K HN 0.251 nan 8.250 nan 0.000 0.466 27 K N 2.558 122.885 120.400 -0.121 0.000 2.322 27 K HA 0.141 4.461 4.320 0.001 0.000 0.283 27 K C 0.103 176.565 176.600 -0.230 0.000 1.042 27 K CA 0.262 56.456 56.287 -0.154 0.000 0.958 27 K CB 1.136 33.533 32.500 -0.171 0.000 0.984 27 K HN 0.145 nan 8.250 nan 0.000 0.473 28 Q N 1.337 121.007 119.800 -0.217 0.000 2.418 28 Q HA 0.332 4.672 4.340 0.001 0.000 0.276 28 Q C -0.772 175.009 176.000 -0.365 0.000 1.081 28 Q CA -1.065 54.574 55.803 -0.273 0.000 0.864 28 Q CB 0.969 29.628 28.738 -0.131 0.000 1.384 28 Q HN 0.332 nan 8.270 nan 0.000 0.467 29 Y N 0.971 121.053 120.300 -0.363 0.000 2.411 29 Y HA 0.117 4.667 4.550 0.001 0.000 0.333 29 Y C -0.021 175.816 175.900 -0.105 0.000 1.186 29 Y CA 0.681 58.481 58.100 -0.500 0.000 1.381 29 Y CB 0.555 38.172 38.460 -1.406 0.000 1.273 29 Y HN 0.273 nan 8.280 nan 0.000 0.546 30 K N 2.178 122.897 120.400 0.531 0.000 2.340 30 K HA 0.362 4.683 4.320 0.001 0.000 0.244 30 K C 0.539 177.521 176.600 0.637 0.000 0.973 30 K CA -0.835 55.712 56.287 0.433 0.000 0.828 30 K CB 1.766 34.356 32.500 0.150 0.000 1.226 30 K HN 0.507 nan 8.250 nan 0.000 0.437 31 L N 1.734 123.201 121.223 0.406 0.000 2.030 31 L HA -0.379 3.961 4.340 0.001 0.000 0.222 31 L C 2.331 179.300 176.870 0.165 0.000 1.082 31 L CA 1.989 56.966 54.840 0.229 0.000 0.785 31 L CB -0.406 41.718 42.059 0.109 0.000 0.895 31 L HN 0.718 nan 8.230 nan 0.000 0.439 32 K N -0.850 119.580 120.400 0.050 0.000 2.362 32 K HA -0.250 4.070 4.320 0.001 0.000 0.202 32 K C 1.553 178.152 176.600 -0.002 0.000 1.045 32 K CA 2.066 58.338 56.287 -0.024 0.000 0.936 32 K CB -0.497 31.934 32.500 -0.115 0.000 0.747 32 K HN 0.509 nan 8.250 nan 0.000 0.467 33 H N 0.155 119.441 119.070 0.362 0.000 2.462 33 H HA 0.086 4.643 4.556 0.001 0.000 0.292 33 H C 1.782 177.411 175.328 0.501 0.000 1.049 33 H CA 1.389 57.725 56.048 0.480 0.000 1.334 33 H CB 0.070 30.210 29.762 0.630 0.000 1.404 33 H HN 0.132 nan 8.280 nan 0.000 0.544 34 I N -0.356 120.451 120.570 0.395 0.000 2.333 34 I HA -0.186 3.985 4.170 0.001 0.000 0.246 34 I C 1.923 178.098 176.117 0.097 0.000 1.106 34 I CA 0.420 61.801 61.300 0.134 0.000 1.411 34 I CB -0.000 37.930 38.000 -0.116 0.000 1.082 34 I HN 0.078 nan 8.210 nan 0.000 0.420 35 V N 0.177 120.156 119.914 0.108 0.000 2.252 35 V HA -0.327 3.793 4.120 0.001 0.000 0.249 35 V C 2.165 178.317 176.094 0.097 0.000 1.056 35 V CA 2.302 64.647 62.300 0.075 0.000 1.022 35 V CB -0.981 30.888 31.823 0.077 0.000 0.641 35 V HN 0.649 nan 8.190 nan 0.000 0.445 36 W N 1.121 122.436 121.300 0.024 0.000 2.332 36 W HA -0.246 4.414 4.660 0.001 0.000 0.321 36 W C 2.559 179.084 176.519 0.011 0.000 1.219 36 W CA 2.543 59.905 57.345 0.028 0.000 1.277 36 W CB -0.608 28.893 29.460 0.068 0.000 1.161 36 W HN 0.190 nan 8.180 nan 0.000 0.476 37 A N -0.466 122.361 122.820 0.013 0.000 1.986 37 A HA -0.269 4.051 4.320 0.001 0.000 0.220 37 A C 2.086 179.464 177.584 -0.343 0.000 1.171 37 A CA 2.492 54.360 52.037 -0.282 0.000 0.640 37 A CB -1.408 17.659 19.000 0.111 0.000 0.811 37 A HN 0.397 nan 8.150 nan 0.000 0.451 38 S N -1.265 114.315 115.700 -0.200 0.000 2.362 38 S HA -0.101 4.369 4.470 0.001 0.000 0.221 38 S C 2.192 176.667 174.600 -0.207 0.000 1.032 38 S CA 1.204 59.304 58.200 -0.166 0.000 0.973 38 S CB -0.241 62.904 63.200 -0.091 0.000 0.849 38 S HN 0.485 nan 8.310 nan 0.000 0.465 39 R N 1.529 121.896 120.500 -0.222 0.000 2.096 39 R HA 0.123 4.463 4.340 0.001 0.000 0.235 39 R C 2.437 178.533 176.300 -0.340 0.000 1.127 39 R CA 1.405 57.373 56.100 -0.220 0.000 0.968 39 R CB -0.494 29.712 30.300 -0.156 0.000 0.861 39 R HN 0.418 nan 8.270 nan 0.000 0.440 40 E N 0.267 120.097 120.200 -0.617 0.000 2.051 40 E HA -0.169 4.181 4.350 0.001 0.000 0.192 40 E C 2.008 178.169 176.600 -0.732 0.000 0.991 40 E CA 0.985 56.896 56.400 -0.815 0.000 0.799 40 E CB -0.176 28.742 29.700 -1.302 0.000 0.748 40 E HN 0.316 nan 8.360 nan 0.000 0.449 41 L N 0.874 121.780 121.223 -0.528 0.000 1.989 41 L HA -0.255 4.085 4.340 0.001 0.000 0.211 41 L C 2.590 179.370 176.870 -0.150 0.000 1.071 41 L CA 2.092 56.748 54.840 -0.307 0.000 0.749 41 L CB -0.755 41.185 42.059 -0.198 0.000 0.890 41 L HN 0.234 nan 8.230 nan 0.000 0.431 42 E N -0.471 119.650 120.200 -0.131 0.000 2.118 42 E HA -0.244 4.107 4.350 0.001 0.000 0.195 42 E C 2.229 178.827 176.600 -0.003 0.000 0.992 42 E CA 0.769 57.136 56.400 -0.054 0.000 0.804 42 E CB -0.328 29.338 29.700 -0.056 0.000 0.741 42 E HN 0.319 nan 8.360 nan 0.000 0.458 43 R N 0.027 120.515 120.500 -0.019 0.000 2.113 43 R HA -0.127 4.213 4.340 0.001 0.000 0.244 43 R C 1.542 178.027 176.300 0.309 0.000 1.142 43 R CA 1.442 57.612 56.100 0.116 0.000 0.953 43 R CB -0.390 29.982 30.300 0.119 0.000 0.860 43 R HN 0.292 nan 8.270 nan 0.000 0.438 44 F N -0.102 119.817 119.950 -0.052 0.000 2.731 44 F HA 0.267 4.794 4.527 0.001 0.000 0.304 44 F C 1.163 176.947 175.800 -0.027 0.000 1.133 44 F CA -0.425 57.555 58.000 -0.033 0.000 1.380 44 F CB -0.729 38.250 39.000 -0.034 0.000 1.079 44 F HN 0.069 nan 8.300 nan 0.000 0.550 45 A N -0.187 122.717 122.820 0.141 0.000 2.783 45 A HA -0.163 4.158 4.320 0.001 0.000 0.292 45 A C -0.006 177.612 177.584 0.057 0.000 1.495 45 A CA 0.642 52.720 52.037 0.068 0.000 0.787 45 A CB -2.395 16.634 19.000 0.048 0.000 1.017 45 A HN 0.051 nan 8.150 nan 0.000 0.516 46 V N 0.189 120.135 119.914 0.055 0.000 2.667 46 V HA 0.470 4.591 4.120 0.001 0.000 0.308 46 V C 0.548 176.638 176.094 -0.007 0.000 1.048 46 V CA -0.469 61.848 62.300 0.028 0.000 0.928 46 V CB 1.909 33.755 31.823 0.038 0.000 1.004 46 V HN 0.656 nan 8.190 nan 0.000 0.444 47 N N 5.453 124.147 118.700 -0.011 0.000 2.405 47 N HA 0.219 4.960 4.740 0.001 0.000 0.260 47 N C -1.383 174.105 175.510 -0.036 0.000 1.152 47 N CA -1.744 51.293 53.050 -0.022 0.000 0.948 47 N CB 1.341 39.818 38.487 -0.017 0.000 1.111 47 N HN 0.314 nan 8.380 nan 0.000 0.485 48 P HA 0.023 nan 4.420 nan 0.000 0.229 48 P C 0.992 178.263 177.300 -0.050 0.000 1.160 48 P CA 0.598 63.662 63.100 -0.060 0.000 0.777 48 P CB 0.085 31.743 31.700 -0.071 0.000 0.814 49 G N 0.335 109.110 108.800 -0.042 0.000 2.625 49 G HA2 -0.115 3.845 3.960 0.001 0.000 0.214 49 G HA3 -0.115 3.845 3.960 0.001 0.000 0.214 49 G C 1.431 176.305 174.900 -0.044 0.000 1.132 49 G CA 0.019 45.095 45.100 -0.040 0.000 0.782 49 G HN 0.239 nan 8.290 nan 0.000 0.538 50 L N -0.208 120.991 121.223 -0.041 0.000 2.376 50 L HA 0.128 4.468 4.340 0.001 0.000 0.219 50 L C 2.422 179.267 176.870 -0.042 0.000 1.133 50 L CA 0.242 55.057 54.840 -0.041 0.000 0.816 50 L CB -0.233 41.808 42.059 -0.030 0.000 0.933 50 L HN 0.242 nan 8.230 nan 0.000 0.449 51 L N -0.502 120.701 121.223 -0.033 0.000 2.376 51 L HA -0.113 4.228 4.340 0.001 0.000 0.219 51 L C 2.077 178.972 176.870 0.041 0.000 1.133 51 L CA 0.711 55.552 54.840 0.003 0.000 0.816 51 L CB -0.336 41.714 42.059 -0.017 0.000 0.933 51 L HN 0.269 nan 8.230 nan 0.000 0.449 52 E N -0.264 119.908 120.200 -0.046 0.000 2.274 52 E HA -0.064 4.286 4.350 0.001 0.000 0.194 52 E C 0.732 177.104 176.600 -0.379 0.000 0.996 52 E CA 0.963 57.313 56.400 -0.084 0.000 0.840 52 E CB 0.158 29.820 29.700 -0.063 0.000 0.772 52 E HN 0.501 nan 8.360 nan 0.000 0.491 53 T N -4.126 110.170 114.554 -0.430 0.000 2.916 53 T HA 0.339 4.689 4.350 0.001 0.000 0.292 53 T C 0.856 175.293 174.700 -0.439 0.000 1.064 53 T CA -0.783 61.025 62.100 -0.487 0.000 1.011 53 T CB 1.841 70.581 68.868 -0.213 0.000 1.152 53 T HN -0.276 nan 8.240 nan 0.000 0.510 54 S N -0.128 115.393 115.700 -0.299 0.000 2.356 54 S HA -0.110 4.360 4.470 0.001 0.000 0.223 54 S C 1.929 176.613 174.600 0.141 0.000 1.032 54 S CA 1.039 59.214 58.200 -0.042 0.000 1.005 54 S CB -0.480 62.694 63.200 -0.042 0.000 0.867 54 S HN 0.764 nan 8.310 nan 0.000 0.449 55 E N 0.442 120.672 120.200 0.049 0.000 2.077 55 E HA -0.100 4.251 4.350 0.001 0.000 0.193 55 E C 2.217 178.825 176.600 0.014 0.000 0.989 55 E CA 1.060 57.487 56.400 0.045 0.000 0.800 55 E CB -0.618 29.088 29.700 0.010 0.000 0.746 55 E HN 0.535 nan 8.360 nan 0.000 0.452 56 G N 0.596 109.386 108.800 -0.017 0.000 2.446 56 G HA2 -0.283 3.677 3.960 0.001 0.000 0.217 56 G HA3 -0.283 3.677 3.960 0.001 0.000 0.217 56 G C 1.935 176.831 174.900 -0.007 0.000 1.168 56 G CA 1.053 46.139 45.100 -0.024 0.000 0.771 56 G HN 0.327 nan 8.290 nan 0.000 0.551 57 C N -0.330 118.986 119.300 0.027 0.000 2.425 57 C HA 0.058 4.518 4.460 0.001 0.000 0.277 57 C C 2.819 177.797 174.990 -0.021 0.000 1.280 57 C CA 0.806 59.858 59.018 0.056 0.000 1.744 57 C CB -0.829 27.034 27.740 0.205 0.000 1.989 57 C HN 0.516 nan 8.230 nan 0.000 0.491 58 R N 0.573 121.056 120.500 -0.029 0.000 2.073 58 R HA -0.166 4.174 4.340 0.001 0.000 0.234 58 R C 2.330 178.573 176.300 -0.094 0.000 1.134 58 R CA 1.676 57.674 56.100 -0.170 0.000 0.952 58 R CB -0.289 29.941 30.300 -0.117 0.000 0.850 58 R HN 0.641 nan 8.270 nan 0.000 0.433 59 Q N 0.158 119.933 119.800 -0.041 0.000 2.020 59 Q HA -0.172 4.169 4.340 0.001 0.000 0.202 59 Q C 2.253 178.248 176.000 -0.008 0.000 0.982 59 Q CA 1.914 57.704 55.803 -0.021 0.000 0.838 59 Q CB -0.240 28.491 28.738 -0.012 0.000 0.899 59 Q HN 0.386 nan 8.270 nan 0.000 0.423 60 I N 0.862 121.426 120.570 -0.010 0.000 2.145 60 I HA -0.348 3.823 4.170 0.001 0.000 0.244 60 I C 2.284 178.415 176.117 0.022 0.000 1.075 60 I CA 1.296 62.599 61.300 0.005 0.000 1.332 60 I CB -0.417 37.576 38.000 -0.012 0.000 1.033 60 I HN 0.217 nan 8.210 nan 0.000 0.410 61 L N 0.295 121.498 121.223 -0.034 0.000 2.046 61 L HA -0.143 4.198 4.340 0.001 0.000 0.208 61 L C 2.737 179.696 176.870 0.148 0.000 1.077 61 L CA 1.637 56.464 54.840 -0.022 0.000 0.747 61 L CB -1.220 40.702 42.059 -0.228 0.000 0.896 61 L HN 0.363 nan 8.230 nan 0.000 0.432 62 G N -0.942 107.889 108.800 0.053 0.000 2.442 62 G HA2 -0.338 3.622 3.960 0.001 0.000 0.219 62 G HA3 -0.338 3.622 3.960 0.001 0.000 0.219 62 G C 1.518 176.460 174.900 0.069 0.000 1.141 62 G CA 0.636 45.770 45.100 0.057 0.000 0.763 62 G HN 0.262 nan 8.290 nan 0.000 0.554 63 Q N -0.168 119.673 119.800 0.069 0.000 2.123 63 Q HA 0.160 4.501 4.340 0.001 0.000 0.199 63 Q C 2.468 178.525 176.000 0.095 0.000 0.966 63 Q CA 0.934 56.777 55.803 0.068 0.000 0.845 63 Q CB -0.242 28.532 28.738 0.060 0.000 0.907 63 Q HN 0.529 nan 8.270 nan 0.000 0.439 64 L N -0.100 121.214 121.223 0.152 0.000 2.446 64 L HA 0.048 4.388 4.340 0.001 0.000 0.219 64 L C 2.305 179.250 176.870 0.125 0.000 1.116 64 L CA 0.308 55.258 54.840 0.183 0.000 0.844 64 L CB -0.332 41.907 42.059 0.300 0.000 0.970 64 L HN 0.231 nan 8.230 nan 0.000 0.457 65 Q N 1.186 121.061 119.800 0.125 0.000 2.170 65 Q HA -0.160 4.180 4.340 0.001 0.000 0.203 65 Q C -0.448 175.510 176.000 -0.069 0.000 0.976 65 Q CA 1.633 57.422 55.803 -0.023 0.000 0.858 65 Q CB -0.810 27.968 28.738 0.066 0.000 0.907 65 Q HN 0.332 nan 8.270 nan 0.000 0.433 66 P HA -0.039 nan 4.420 nan 0.000 0.217 66 P C 0.877 178.160 177.300 -0.028 0.000 1.150 66 P CA 1.279 64.366 63.100 -0.022 0.000 0.832 66 P CB -0.119 31.579 31.700 -0.004 0.000 0.787 67 S N -1.061 114.630 115.700 -0.015 0.000 2.660 67 S HA -0.013 4.458 4.470 0.001 0.000 0.228 67 S C 1.478 176.063 174.600 -0.026 0.000 0.966 67 S CA 0.246 58.439 58.200 -0.011 0.000 0.940 67 S CB -0.713 62.494 63.200 0.013 0.000 0.773 67 S HN 0.032 nan 8.310 nan 0.000 0.535 68 L N 1.985 123.166 121.223 -0.070 0.000 2.168 68 L HA 0.002 4.342 4.340 0.001 0.000 0.203 68 L C 2.436 179.260 176.870 -0.076 0.000 1.078 68 L CA 1.298 56.071 54.840 -0.112 0.000 0.780 68 L CB -0.568 41.331 42.059 -0.266 0.000 0.939 68 L HN 0.337 nan 8.230 nan 0.000 0.451 69 Q N -1.182 118.579 119.800 -0.065 0.000 2.152 69 Q HA -0.192 4.149 4.340 0.001 0.000 0.206 69 Q C 1.082 177.066 176.000 -0.026 0.000 0.985 69 Q CA 2.232 58.009 55.803 -0.043 0.000 0.863 69 Q CB -1.073 27.644 28.738 -0.035 0.000 0.904 69 Q HN 0.516 nan 8.270 nan 0.000 0.422 70 T N -2.487 112.055 114.554 -0.021 0.000 3.134 70 T HA 0.395 4.745 4.350 0.001 0.000 0.260 70 T C 0.625 175.324 174.700 -0.001 0.000 1.027 70 T CA -0.238 61.855 62.100 -0.010 0.000 0.913 70 T CB 0.580 69.441 68.868 -0.011 0.000 1.046 70 T HN 0.376 nan 8.240 nan 0.000 0.553 71 G N 1.816 110.617 108.800 0.001 0.000 2.415 71 G HA2 0.468 4.429 3.960 0.001 0.000 0.269 71 G HA3 0.468 4.429 3.960 0.001 0.000 0.269 71 G C 0.210 175.135 174.900 0.042 0.000 1.209 71 G CA -0.456 44.659 45.100 0.024 0.000 0.835 71 G HN 0.466 nan 8.290 nan 0.000 0.534 72 S N 1.007 116.745 115.700 0.063 0.000 2.606 72 S HA 0.120 4.590 4.470 0.001 0.000 0.257 72 S C 0.992 175.648 174.600 0.092 0.000 1.327 72 S CA -0.117 58.126 58.200 0.072 0.000 0.984 72 S CB 1.152 64.403 63.200 0.085 0.000 0.941 72 S HN 0.481 nan 8.310 nan 0.000 0.576 73 E N 0.256 120.506 120.200 0.084 0.000 2.347 73 E HA -0.013 4.337 4.350 0.001 0.000 0.196 73 E C 1.826 178.503 176.600 0.130 0.000 1.008 73 E CA 0.917 57.369 56.400 0.086 0.000 0.852 73 E CB -0.345 29.386 29.700 0.052 0.000 0.783 73 E HN 0.847 nan 8.360 nan 0.000 0.505 74 E N -0.204 120.099 120.200 0.172 0.000 2.047 74 E HA -0.172 4.178 4.350 0.001 0.000 0.191 74 E C 1.916 178.732 176.600 0.360 0.000 0.987 74 E CA 0.735 57.303 56.400 0.281 0.000 0.799 74 E CB -0.088 29.797 29.700 0.309 0.000 0.752 74 E HN 0.170 nan 8.360 nan 0.000 0.449 75 L N 1.543 122.952 121.223 0.310 0.000 2.013 75 L HA -0.193 4.148 4.340 0.001 0.000 0.212 75 L C 2.158 179.197 176.870 0.282 0.000 1.073 75 L CA 1.875 56.905 54.840 0.318 0.000 0.753 75 L CB -0.342 41.856 42.059 0.233 0.000 0.890 75 L HN 0.056 nan 8.230 nan 0.000 0.432 76 R N -1.449 119.178 120.500 0.212 0.000 2.148 76 R HA -0.044 4.297 4.340 0.001 0.000 0.223 76 R C 2.449 178.894 176.300 0.242 0.000 1.088 76 R CA 0.999 57.213 56.100 0.190 0.000 0.985 76 R CB -0.481 29.884 30.300 0.107 0.000 0.880 76 R HN 0.418 nan 8.270 nan 0.000 0.451 77 S N 1.135 116.983 115.700 0.246 0.000 2.368 77 S HA -0.097 4.373 4.470 0.001 0.000 0.224 77 S C 1.827 176.679 174.600 0.421 0.000 1.029 77 S CA 0.843 59.189 58.200 0.244 0.000 0.988 77 S CB -0.076 63.219 63.200 0.158 0.000 0.838 77 S HN 0.199 nan 8.310 nan 0.000 0.462 78 L N 0.721 122.265 121.223 0.535 0.000 1.976 78 L HA -0.003 4.338 4.340 0.001 0.000 0.209 78 L C 2.044 179.100 176.870 0.311 0.000 1.071 78 L CA 2.201 57.302 54.840 0.434 0.000 0.746 78 L CB -1.341 40.832 42.059 0.190 0.000 0.890 78 L HN 0.493 nan 8.230 nan 0.000 0.432 79 Y N 0.574 120.979 120.300 0.175 0.000 2.102 79 Y HA -0.364 4.187 4.550 0.001 0.000 0.280 79 Y C 2.443 178.426 175.900 0.139 0.000 1.178 79 Y CA 2.350 60.528 58.100 0.130 0.000 1.146 79 Y CB -0.315 38.210 38.460 0.108 0.000 0.968 79 Y HN 0.401 nan 8.280 nan 0.000 0.504 80 N N -0.827 118.067 118.700 0.323 0.000 2.120 80 N HA -0.148 4.593 4.740 0.001 0.000 0.188 80 N C 1.778 177.386 175.510 0.164 0.000 1.024 80 N CA 2.032 55.223 53.050 0.235 0.000 0.852 80 N CB -0.874 37.750 38.487 0.230 0.000 1.003 80 N HN 0.357 nan 8.380 nan 0.000 0.424 81 T N 1.269 115.965 114.554 0.237 0.000 2.788 81 T HA 0.007 4.357 4.350 0.001 0.000 0.268 81 T C 1.923 176.745 174.700 0.202 0.000 1.044 81 T CA 0.721 62.975 62.100 0.256 0.000 1.139 81 T CB -0.080 69.072 68.868 0.473 0.000 0.867 81 T HN 0.224 nan 8.240 nan 0.000 0.454 82 I N 0.898 121.532 120.570 0.107 0.000 2.716 82 I HA 0.015 4.185 4.170 0.001 0.000 0.259 82 I C 2.883 178.986 176.117 -0.023 0.000 1.172 82 I CA 0.521 61.835 61.300 0.024 0.000 1.478 82 I CB -0.483 37.488 38.000 -0.049 0.000 1.104 82 I HN 0.177 nan 8.210 nan 0.000 0.439 83 A N 0.926 123.677 122.820 -0.114 0.000 1.902 83 A HA -0.136 4.184 4.320 0.001 0.000 0.217 83 A C 2.409 180.038 177.584 0.074 0.000 1.181 83 A CA 1.569 53.562 52.037 -0.073 0.000 0.623 83 A CB -0.838 18.104 19.000 -0.096 0.000 0.818 83 A HN 0.227 nan 8.150 nan 0.000 0.443 84 V N -0.188 119.752 119.914 0.044 0.000 2.427 84 V HA -0.211 3.910 4.120 0.001 0.000 0.248 84 V C 2.523 178.705 176.094 0.146 0.000 1.051 84 V CA 1.729 64.041 62.300 0.020 0.000 1.048 84 V CB -0.663 30.985 31.823 -0.292 0.000 0.666 84 V HN 0.551 nan 8.190 nan 0.000 0.456 85 L N -1.237 120.105 121.223 0.198 0.000 2.046 85 L HA -0.212 4.128 4.340 0.001 0.000 0.208 85 L C 2.476 179.377 176.870 0.051 0.000 1.077 85 L CA 1.984 56.841 54.840 0.028 0.000 0.747 85 L CB -0.631 41.382 42.059 -0.077 0.000 0.896 85 L HN 0.429 nan 8.230 nan 0.000 0.432 86 Y N -0.112 120.217 120.300 0.048 0.000 2.151 86 Y HA -0.365 4.186 4.550 0.001 0.000 0.284 86 Y C 2.614 178.555 175.900 0.067 0.000 1.166 86 Y CA 1.630 59.776 58.100 0.076 0.000 1.163 86 Y CB -0.677 37.788 38.460 0.008 0.000 0.974 86 Y HN 0.186 nan 8.280 nan 0.000 0.511 87 C N -1.148 118.119 119.300 -0.055 0.000 2.436 87 C HA -0.171 4.290 4.460 0.001 0.000 0.277 87 C C 2.857 177.772 174.990 -0.124 0.000 1.241 87 C CA 1.168 60.116 59.018 -0.117 0.000 1.721 87 C CB -1.321 26.426 27.740 0.012 0.000 2.043 87 C HN 0.508 nan 8.230 nan 0.000 0.472 88 V N 0.306 120.173 119.914 -0.080 0.000 2.282 88 V HA -0.259 3.862 4.120 0.001 0.000 0.249 88 V C 2.486 178.500 176.094 -0.135 0.000 1.057 88 V CA 2.102 64.343 62.300 -0.099 0.000 1.032 88 V CB -0.813 30.950 31.823 -0.100 0.000 0.645 88 V HN 0.607 nan 8.190 nan 0.000 0.447 89 H N -0.570 118.416 119.070 -0.140 0.000 2.421 89 H HA -0.068 4.489 4.556 0.001 0.000 0.298 89 H C 2.256 177.465 175.328 -0.199 0.000 1.087 89 H CA 1.245 57.198 56.048 -0.159 0.000 1.330 89 H CB 0.038 29.705 29.762 -0.159 0.000 1.388 89 H HN 0.461 nan 8.280 nan 0.000 0.526 90 Q N 0.364 120.054 119.800 -0.183 0.000 2.403 90 Q HA 0.043 4.384 4.340 0.001 0.000 0.203 90 Q C 0.345 176.268 176.000 -0.128 0.000 0.932 90 Q CA -0.080 55.580 55.803 -0.238 0.000 0.945 90 Q CB 0.536 28.978 28.738 -0.493 0.000 1.045 90 Q HN 0.382 nan 8.270 nan 0.000 0.511 91 R N 0.191 120.636 120.500 -0.090 0.000 3.651 91 R HA -0.170 4.171 4.340 0.001 0.000 0.292 91 R C -0.444 175.830 176.300 -0.043 0.000 1.161 91 R CA 0.483 56.553 56.100 -0.050 0.000 0.787 91 R CB -2.610 27.669 30.300 -0.034 0.000 1.249 91 R HN 0.270 nan 8.270 nan 0.000 0.476 92 I N 1.303 121.839 120.570 -0.056 0.000 2.322 92 I HA 0.044 4.215 4.170 0.001 0.000 0.292 92 I C 0.711 176.823 176.117 -0.009 0.000 1.060 92 I CA -0.259 61.024 61.300 -0.027 0.000 1.309 92 I CB 0.713 38.699 38.000 -0.024 0.000 1.415 92 I HN -0.036 nan 8.210 nan 0.000 0.492 93 D N 6.814 127.214 120.400 -0.001 0.000 2.382 93 D HA 0.268 4.909 4.640 0.001 0.000 0.259 93 D C -0.549 175.757 176.300 0.010 0.000 1.224 93 D CA 0.048 54.050 54.000 0.004 0.000 0.894 93 D CB 0.685 41.488 40.800 0.005 0.000 1.127 93 D HN 0.298 nan 8.370 nan 0.000 0.487 94 V N 1.443 121.363 119.914 0.011 0.000 2.656 94 V HA 0.460 4.581 4.120 0.001 0.000 0.307 94 V C 0.519 176.619 176.094 0.011 0.000 1.051 94 V CA -0.825 61.484 62.300 0.014 0.000 0.893 94 V CB 2.036 33.870 31.823 0.019 0.000 0.999 94 V HN 0.334 nan 8.190 nan 0.000 0.426 95 K N 1.923 122.329 120.400 0.010 0.000 2.262 95 K HA 0.251 4.572 4.320 0.001 0.000 0.200 95 K C 0.054 176.656 176.600 0.002 0.000 1.049 95 K CA 1.373 57.662 56.287 0.003 0.000 0.979 95 K CB 0.048 32.548 32.500 0.000 0.000 0.773 95 K HN 1.096 nan 8.250 nan 0.000 0.474 96 D N -4.137 116.271 120.400 0.013 0.000 2.768 96 D HA 0.137 4.777 4.640 0.001 0.000 0.327 96 D C 0.165 176.495 176.300 0.050 0.000 1.302 96 D CA -0.730 53.282 54.000 0.021 0.000 0.897 96 D CB 0.543 41.339 40.800 -0.007 0.000 1.420 96 D HN -0.238 nan 8.370 nan 0.000 0.494 97 T N -1.053 113.544 114.554 0.072 0.000 2.821 97 T HA -0.125 4.226 4.350 0.001 0.000 0.267 97 T C 1.572 176.316 174.700 0.074 0.000 1.046 97 T CA 1.535 63.693 62.100 0.096 0.000 1.139 97 T CB -0.254 68.688 68.868 0.122 0.000 0.871 97 T HN 0.456 nan 8.240 nan 0.000 0.454 98 K N 1.324 121.755 120.400 0.052 0.000 2.032 98 K HA -0.146 4.175 4.320 0.001 0.000 0.209 98 K C 2.300 178.931 176.600 0.052 0.000 1.048 98 K CA 1.422 57.739 56.287 0.050 0.000 0.927 98 K CB -0.062 32.456 32.500 0.030 0.000 0.712 98 K HN 0.342 nan 8.250 nan 0.000 0.441 99 E N -0.065 120.160 120.200 0.041 0.000 2.070 99 E HA -0.254 4.097 4.350 0.001 0.000 0.197 99 E C 2.015 178.647 176.600 0.054 0.000 1.004 99 E CA 1.206 57.630 56.400 0.040 0.000 0.805 99 E CB -0.223 29.495 29.700 0.030 0.000 0.744 99 E HN 0.488 nan 8.360 nan 0.000 0.451 100 A N 1.315 124.170 122.820 0.058 0.000 1.892 100 A HA -0.217 4.104 4.320 0.001 0.000 0.218 100 A C 2.233 179.875 177.584 0.097 0.000 1.188 100 A CA 1.441 53.523 52.037 0.075 0.000 0.631 100 A CB -0.807 18.232 19.000 0.064 0.000 0.822 100 A HN 0.164 nan 8.150 nan 0.000 0.447 101 L N -0.745 120.539 121.223 0.101 0.000 2.093 101 L HA -0.174 4.167 4.340 0.001 0.000 0.208 101 L C 2.119 179.048 176.870 0.098 0.000 1.085 101 L CA 1.313 56.227 54.840 0.124 0.000 0.755 101 L CB -0.738 41.405 42.059 0.139 0.000 0.904 101 L HN 0.299 nan 8.230 nan 0.000 0.435 102 D N 0.443 120.888 120.400 0.075 0.000 2.097 102 D HA -0.175 4.465 4.640 0.001 0.000 0.195 102 D C 2.198 178.537 176.300 0.064 0.000 0.989 102 D CA 1.261 55.297 54.000 0.060 0.000 0.827 102 D CB -0.054 40.773 40.800 0.046 0.000 0.966 102 D HN 0.129 nan 8.370 nan 0.000 0.456 103 K N 0.137 120.581 120.400 0.072 0.000 2.147 103 K HA -0.057 4.264 4.320 0.001 0.000 0.205 103 K C 1.987 178.650 176.600 0.105 0.000 1.049 103 K CA 0.438 56.773 56.287 0.081 0.000 0.936 103 K CB 0.040 32.590 32.500 0.082 0.000 0.722 103 K HN 0.106 nan 8.250 nan 0.000 0.446 104 I N 1.077 121.716 120.570 0.114 0.000 2.133 104 I HA -0.238 3.933 4.170 0.001 0.000 0.238 104 I C 2.363 178.522 176.117 0.069 0.000 1.074 104 I CA 1.561 62.920 61.300 0.099 0.000 1.342 104 I CB -1.098 36.951 38.000 0.081 0.000 1.053 104 I HN 0.356 nan 8.210 nan 0.000 0.404 105 E N 1.228 121.470 120.200 0.070 0.000 2.077 105 E HA -0.247 4.103 4.350 0.001 0.000 0.193 105 E C 2.028 178.655 176.600 0.045 0.000 0.989 105 E CA 1.393 57.826 56.400 0.054 0.000 0.800 105 E CB 0.054 29.785 29.700 0.052 0.000 0.746 105 E HN 0.480 nan 8.360 nan 0.000 0.452 106 E N 0.499 120.728 120.200 0.049 0.000 2.070 106 E HA -0.234 4.116 4.350 0.001 0.000 0.197 106 E C 2.130 178.757 176.600 0.045 0.000 1.004 106 E CA 1.476 57.901 56.400 0.043 0.000 0.805 106 E CB -0.054 29.672 29.700 0.045 0.000 0.744 106 E HN 0.322 nan 8.360 nan 0.000 0.451 107 E N 0.329 120.563 120.200 0.058 0.000 2.051 107 E HA -0.240 4.110 4.350 0.001 0.000 0.192 107 E C 2.189 178.816 176.600 0.044 0.000 0.991 107 E CA 1.215 57.652 56.400 0.063 0.000 0.799 107 E CB 0.051 29.810 29.700 0.099 0.000 0.748 107 E HN 0.307 nan 8.360 nan 0.000 0.449 108 Q N 0.171 119.992 119.800 0.034 0.000 2.124 108 Q HA -0.155 4.186 4.340 0.001 0.000 0.202 108 Q C 1.936 177.949 176.000 0.022 0.000 0.977 108 Q CA 1.269 57.085 55.803 0.022 0.000 0.850 108 Q CB -0.098 28.650 28.738 0.016 0.000 0.901 108 Q HN 0.189 nan 8.270 nan 0.000 0.429 109 N N 0.909 119.623 118.700 0.024 0.000 2.120 109 N HA -0.132 4.608 4.740 0.001 0.000 0.188 109 N C 1.358 176.879 175.510 0.020 0.000 1.024 109 N CA 1.196 54.258 53.050 0.021 0.000 0.852 109 N CB -0.088 38.412 38.487 0.022 0.000 1.003 109 N HN 0.236 nan 8.380 nan 0.000 0.424 110 K N 0.275 120.689 120.400 0.024 0.000 2.217 110 K HA 0.024 4.345 4.320 0.001 0.000 0.202 110 K C 2.084 178.697 176.600 0.021 0.000 1.051 110 K CA 1.113 57.414 56.287 0.022 0.000 0.952 110 K CB -0.105 32.411 32.500 0.026 0.000 0.736 110 K HN 0.253 nan 8.250 nan 0.000 0.453 111 S N 1.547 117.261 115.700 0.023 0.000 2.377 111 S HA -0.055 4.415 4.470 0.001 0.000 0.223 111 S C 1.884 176.493 174.600 0.016 0.000 1.030 111 S CA 0.581 58.793 58.200 0.020 0.000 0.970 111 S CB 0.005 63.219 63.200 0.023 0.000 0.830 111 S HN 0.152 nan 8.310 nan 0.000 0.473 112 K N 1.040 121.448 120.400 0.014 0.000 2.113 112 K HA -0.072 4.248 4.320 0.001 0.000 0.208 112 K C 2.401 179.007 176.600 0.010 0.000 1.047 112 K CA 1.242 57.536 56.287 0.011 0.000 0.928 112 K CB -0.144 32.362 32.500 0.010 0.000 0.716 112 K HN 0.310 nan 8.250 nan 0.000 0.446 113 K N 1.459 121.866 120.400 0.012 0.000 1.984 113 K HA -0.156 4.165 4.320 0.001 0.000 0.209 113 K C 2.146 178.752 176.600 0.010 0.000 1.046 113 K CA 1.548 57.841 56.287 0.011 0.000 0.934 113 K CB -0.116 32.391 32.500 0.011 0.000 0.717 113 K HN 0.232 nan 8.250 nan 0.000 0.438 114 K N 0.412 120.819 120.400 0.012 0.000 2.063 114 K HA -0.105 4.216 4.320 0.001 0.000 0.208 114 K C 2.148 178.754 176.600 0.010 0.000 1.048 114 K CA 1.505 57.799 56.287 0.011 0.000 0.928 114 K CB -0.365 32.142 32.500 0.013 0.000 0.713 114 K HN 0.010 nan 8.250 nan 0.000 0.442 115 A N 1.799 124.625 122.820 0.010 0.000 1.841 115 A HA -0.210 4.111 4.320 0.001 0.000 0.216 115 A C 2.146 179.735 177.584 0.007 0.000 1.199 115 A CA 1.799 53.841 52.037 0.009 0.000 0.621 115 A CB -0.753 18.252 19.000 0.009 0.000 0.835 115 A HN 0.377 nan 8.150 nan 0.000 0.445 116 Q N -0.102 119.702 119.800 0.007 0.000 2.515 116 Q HA -0.098 4.242 4.340 0.001 0.000 0.215 116 Q C 1.202 177.205 176.000 0.006 0.000 0.983 116 Q CA 1.004 56.810 55.803 0.006 0.000 0.905 116 Q CB -0.438 28.304 28.738 0.006 0.000 0.961 116 Q HN 0.781 nan 8.270 nan 0.000 0.503 117 Q N -0.811 118.993 119.800 0.007 0.000 2.247 117 Q HA 0.434 4.775 4.340 0.001 0.000 0.234 117 Q C -0.643 175.361 176.000 0.006 0.000 0.899 117 Q CA -0.022 55.785 55.803 0.006 0.000 0.951 117 Q CB 0.313 29.055 28.738 0.007 0.000 1.057 117 Q HN 0.231 nan 8.270 nan 0.000 0.444 118 A N 0.000 122.823 122.820 0.005 0.000 2.254 118 A HA 0.000 4.321 4.320 0.001 0.000 0.244 118 A CA 0.000 52.040 52.037 0.005 0.000 0.836 118 A CB 0.000 19.003 19.000 0.005 0.000 0.831 118 A HN 0.000 nan 8.150 nan 0.000 0.486