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 2gol_1_A DATA FIRST_RESID 6 DATA SEQUENCE SVLSGGELDK WEKIRLRPGG KKQYKLKHIV WASRELERFA VNPGLLETSE DATA SEQUENCE GCRQILGQLQ PSLQTGSEEL RSLYNTIAVL YCVHQRIDVK DTKEALDKIE DATA SEQUENCE EE 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 6 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.583 174.600 -0.028 0.000 1.055 6 S CA 0.000 58.184 58.200 -0.027 0.000 1.107 6 S CB 0.000 63.184 63.200 -0.027 0.000 0.593 7 V N 0.800 120.693 119.914 -0.035 0.000 2.690 7 V HA 0.460 4.582 4.120 0.004 0.000 0.240 7 V C 0.238 176.348 176.094 0.027 0.000 1.078 7 V CA 0.705 62.996 62.300 -0.015 0.000 1.102 7 V CB -0.179 31.606 31.823 -0.065 0.000 0.800 7 V HN 0.593 nan 8.190 nan 0.000 0.479 8 L N 0.863 122.050 121.223 -0.061 0.000 2.346 8 L HA 0.508 4.850 4.340 0.004 0.000 0.276 8 L C 0.244 177.097 176.870 -0.029 0.000 1.006 8 L CA -0.361 54.445 54.840 -0.056 0.000 0.817 8 L CB 2.031 43.980 42.059 -0.184 0.000 1.272 8 L HN 0.249 nan 8.230 nan 0.000 0.421 9 S N 0.817 116.517 115.700 -0.001 0.000 2.593 9 S HA 0.177 4.650 4.470 0.004 0.000 0.269 9 S C 1.335 175.938 174.600 0.005 0.000 1.334 9 S CA -0.141 58.061 58.200 0.002 0.000 1.015 9 S CB 1.388 64.595 63.200 0.010 0.000 0.912 9 S HN 0.821 nan 8.310 nan 0.000 0.541 10 G N 0.980 109.785 108.800 0.008 0.000 2.507 10 G HA2 -0.106 3.857 3.960 0.004 0.000 0.221 10 G HA3 -0.106 3.857 3.960 0.004 0.000 0.221 10 G C 1.218 176.134 174.900 0.026 0.000 1.119 10 G CA 0.785 45.895 45.100 0.017 0.000 0.751 10 G HN 0.982 nan 8.290 nan 0.000 0.574 11 G N 0.248 109.062 108.800 0.024 0.000 2.404 11 G HA2 -0.051 3.911 3.960 0.004 0.000 0.213 11 G HA3 -0.051 3.911 3.960 0.004 0.000 0.213 11 G C 1.534 176.458 174.900 0.041 0.000 1.189 11 G CA 0.915 46.032 45.100 0.030 0.000 0.796 11 G HN 0.496 nan 8.290 nan 0.000 0.532 12 E N -0.050 120.171 120.200 0.035 0.000 2.114 12 E HA -0.144 4.208 4.350 0.004 0.000 0.199 12 E C 2.383 179.028 176.600 0.074 0.000 1.008 12 E CA 0.656 57.079 56.400 0.039 0.000 0.810 12 E CB -0.222 29.483 29.700 0.010 0.000 0.739 12 E HN 0.259 nan 8.360 nan 0.000 0.456 13 L N 1.509 122.766 121.223 0.056 0.000 2.042 13 L HA -0.221 4.122 4.340 0.004 0.000 0.210 13 L C 1.535 178.509 176.870 0.173 0.000 1.076 13 L CA 1.844 56.745 54.840 0.102 0.000 0.749 13 L CB -0.582 41.510 42.059 0.054 0.000 0.893 13 L HN 0.194 nan 8.230 nan 0.000 0.432 14 D N -0.443 120.026 120.400 0.115 0.000 2.183 14 D HA -0.160 4.482 4.640 0.004 0.000 0.203 14 D C 2.023 178.388 176.300 0.110 0.000 0.969 14 D CA 0.799 54.860 54.000 0.102 0.000 0.842 14 D CB 0.139 40.978 40.800 0.065 0.000 0.957 14 D HN 0.422 nan 8.370 nan 0.000 0.484 15 K N 0.635 121.103 120.400 0.113 0.000 1.978 15 K HA -0.154 4.168 4.320 0.004 0.000 0.214 15 K C 2.102 178.798 176.600 0.160 0.000 1.049 15 K CA 0.869 57.221 56.287 0.109 0.000 0.939 15 K CB -0.394 32.158 32.500 0.088 0.000 0.721 15 K HN 0.248 nan 8.250 nan 0.000 0.441 16 W N 2.261 123.559 121.300 -0.003 0.000 2.275 16 W HA -0.320 4.341 4.660 0.002 0.000 0.321 16 W C 1.340 177.909 176.519 0.084 0.000 1.269 16 W CA 1.861 59.214 57.345 0.013 0.000 1.274 16 W CB -0.060 29.406 29.460 0.009 0.000 1.141 16 W HN 0.285 nan 8.180 nan 0.000 0.493 17 E N -0.364 119.962 120.200 0.211 0.000 2.427 17 E HA -0.150 4.202 4.350 0.004 0.000 0.196 17 E C 1.796 178.411 176.600 0.026 0.000 1.028 17 E CA 0.564 57.026 56.400 0.104 0.000 0.864 17 E CB 0.028 29.830 29.700 0.170 0.000 0.813 17 E HN 0.006 nan 8.360 nan 0.000 0.514 18 K N 0.368 120.784 120.400 0.027 0.000 2.228 18 K HA 0.066 4.388 4.320 0.004 0.000 0.202 18 K C 0.540 177.126 176.600 -0.023 0.000 1.051 18 K CA 0.360 56.650 56.287 0.006 0.000 0.960 18 K CB 0.121 32.633 32.500 0.019 0.000 0.743 18 K HN 0.043 nan 8.250 nan 0.000 0.458 19 I N 1.935 122.478 120.570 -0.045 0.000 2.588 19 I HA 0.018 4.190 4.170 0.004 0.000 0.283 19 I C 0.194 176.287 176.117 -0.040 0.000 1.119 19 I CA -0.096 61.184 61.300 -0.032 0.000 1.419 19 I CB 0.773 38.738 38.000 -0.059 0.000 1.394 19 I HN -0.009 nan 8.210 nan 0.000 0.562 20 R N 5.680 126.151 120.500 -0.048 0.000 2.368 20 R HA 0.364 4.706 4.340 0.004 0.000 0.302 20 R C 0.889 177.071 176.300 -0.196 0.000 1.002 20 R CA -0.733 55.289 56.100 -0.130 0.000 0.929 20 R CB 1.302 31.551 30.300 -0.084 0.000 1.073 20 R HN 0.614 nan 8.270 nan 0.000 0.464 21 L N 1.161 122.145 121.223 -0.400 0.000 2.042 21 L HA -0.141 4.201 4.340 0.004 0.000 0.210 21 L C 0.638 177.398 176.870 -0.183 0.000 1.076 21 L CA 1.560 56.130 54.840 -0.450 0.000 0.749 21 L CB -0.392 41.365 42.059 -0.503 0.000 0.893 21 L HN 0.407 nan 8.230 nan 0.000 0.432 22 R N -1.213 119.206 120.500 -0.136 0.000 2.778 22 R HA 0.410 4.753 4.340 0.004 0.000 0.277 22 R C -2.497 173.771 176.300 -0.053 0.000 0.977 22 R CA -2.429 53.627 56.100 -0.074 0.000 0.950 22 R CB 0.548 30.806 30.300 -0.071 0.000 1.165 22 R HN -0.253 nan 8.270 nan 0.000 0.474 23 P HA 0.060 nan 4.420 nan 0.000 0.264 23 P C 0.327 177.610 177.300 -0.028 0.000 1.193 23 P CA 0.766 63.852 63.100 -0.023 0.000 0.763 23 P CB 0.585 32.277 31.700 -0.013 0.000 0.810 24 G N 2.253 111.036 108.800 -0.027 0.000 2.200 24 G HA2 -0.230 3.732 3.960 0.004 0.000 0.268 24 G HA3 -0.230 3.732 3.960 0.004 0.000 0.268 24 G C 0.706 175.585 174.900 -0.036 0.000 0.986 24 G CA 0.176 45.260 45.100 -0.027 0.000 0.677 24 G HN 0.889 nan 8.290 nan 0.000 0.532 25 G N -0.460 108.311 108.800 -0.048 0.000 2.599 25 G HA2 0.524 4.487 3.960 0.004 0.000 0.264 25 G HA3 0.524 4.487 3.960 0.004 0.000 0.264 25 G C 1.006 175.870 174.900 -0.061 0.000 1.200 25 G CA 0.441 45.505 45.100 -0.059 0.000 0.896 25 G HN 0.598 nan 8.290 nan 0.000 0.536 26 K N -0.253 120.111 120.400 -0.060 0.000 2.044 26 K HA 0.062 4.384 4.320 0.004 0.000 0.204 26 K C 0.261 176.817 176.600 -0.073 0.000 1.045 26 K CA 0.287 56.540 56.287 -0.056 0.000 0.951 26 K CB -0.178 32.296 32.500 -0.044 0.000 0.738 26 K HN 0.155 nan 8.250 nan 0.000 0.443 27 K N 2.765 123.111 120.400 -0.091 0.000 2.491 27 K HA -0.006 4.316 4.320 0.004 0.000 0.279 27 K C -0.091 176.406 176.600 -0.172 0.000 1.026 27 K CA 0.814 57.030 56.287 -0.118 0.000 1.070 27 K CB 0.424 32.843 32.500 -0.134 0.000 0.887 27 K HN 0.360 nan 8.250 nan 0.000 0.481 28 Q N 1.459 121.169 119.800 -0.150 0.000 2.359 28 Q HA 0.307 4.649 4.340 0.004 0.000 0.275 28 Q C -0.858 175.002 176.000 -0.234 0.000 1.082 28 Q CA -0.974 54.712 55.803 -0.196 0.000 0.849 28 Q CB 1.043 29.721 28.738 -0.101 0.000 1.377 28 Q HN 0.317 nan 8.270 nan 0.000 0.452 29 Y N 1.550 121.662 120.300 -0.314 0.000 2.632 29 Y HA 0.002 4.554 4.550 0.003 0.000 0.329 29 Y C 0.324 176.117 175.900 -0.177 0.000 1.174 29 Y CA 0.572 58.414 58.100 -0.429 0.000 1.469 29 Y CB 0.263 37.953 38.460 -1.283 0.000 1.242 29 Y HN 0.144 nan 8.280 nan 0.000 0.540 30 K N 2.970 123.673 120.400 0.505 0.000 2.245 30 K HA 0.337 4.659 4.320 0.004 0.000 0.234 30 K C 0.900 177.900 176.600 0.667 0.000 1.021 30 K CA -0.826 55.694 56.287 0.388 0.000 0.898 30 K CB 0.938 33.489 32.500 0.084 0.000 1.163 30 K HN 0.622 nan 8.250 nan 0.000 0.459 31 L N 1.303 122.754 121.223 0.379 0.000 2.141 31 L HA -0.188 4.154 4.340 0.004 0.000 0.209 31 L C 2.402 179.383 176.870 0.186 0.000 1.094 31 L CA 1.421 56.409 54.840 0.246 0.000 0.763 31 L CB -0.339 41.793 42.059 0.122 0.000 0.908 31 L HN 0.672 nan 8.230 nan 0.000 0.437 32 K N -0.664 119.795 120.400 0.098 0.000 2.127 32 K HA -0.273 4.049 4.320 0.004 0.000 0.208 32 K C 1.819 178.497 176.600 0.131 0.000 1.047 32 K CA 1.870 58.177 56.287 0.032 0.000 0.927 32 K CB -0.539 31.895 32.500 -0.110 0.000 0.716 32 K HN 0.418 nan 8.250 nan 0.000 0.450 33 H N 0.704 120.014 119.070 0.400 0.000 2.462 33 H HA 0.022 4.580 4.556 0.004 0.000 0.292 33 H C 2.260 177.888 175.328 0.501 0.000 1.049 33 H CA 1.209 57.561 56.048 0.508 0.000 1.334 33 H CB 0.035 30.186 29.762 0.648 0.000 1.404 33 H HN 0.226 nan 8.280 nan 0.000 0.544 34 I N 0.374 121.199 120.570 0.425 0.000 2.202 34 I HA -0.174 3.998 4.170 0.004 0.000 0.242 34 I C 2.588 178.786 176.117 0.134 0.000 1.091 34 I CA 0.647 62.031 61.300 0.140 0.000 1.368 34 I CB -1.022 36.912 38.000 -0.110 0.000 1.058 34 I HN 0.022 nan 8.210 nan 0.000 0.410 35 V N 0.095 120.096 119.914 0.146 0.000 2.332 35 V HA -0.287 3.835 4.120 0.004 0.000 0.248 35 V C 2.302 178.477 176.094 0.134 0.000 1.055 35 V CA 2.076 64.441 62.300 0.108 0.000 1.038 35 V CB -0.731 31.154 31.823 0.104 0.000 0.651 35 V HN 0.577 nan 8.190 nan 0.000 0.450 36 W N 0.929 122.281 121.300 0.086 0.000 2.358 36 W HA -0.145 4.515 4.660 -0.001 0.000 0.303 36 W C 2.419 179.004 176.519 0.110 0.000 1.208 36 W CA 1.914 59.318 57.345 0.098 0.000 1.274 36 W CB -0.354 29.188 29.460 0.135 0.000 1.138 36 W HN 0.179 nan 8.180 nan 0.000 0.515 37 A N -0.276 122.598 122.820 0.089 0.000 1.933 37 A HA -0.166 4.156 4.320 0.004 0.000 0.218 37 A C 2.034 179.510 177.584 -0.179 0.000 1.175 37 A CA 2.128 54.098 52.037 -0.111 0.000 0.628 37 A CB -1.126 17.988 19.000 0.191 0.000 0.814 37 A HN 0.274 nan 8.150 nan 0.000 0.444 38 S N -0.427 115.216 115.700 -0.095 0.000 2.355 38 S HA -0.147 4.325 4.470 0.004 0.000 0.222 38 S C 2.064 176.580 174.600 -0.139 0.000 1.031 38 S CA 1.415 59.562 58.200 -0.087 0.000 0.993 38 S CB -0.305 62.868 63.200 -0.046 0.000 0.859 38 S HN 0.618 nan 8.310 nan 0.000 0.453 39 R N 1.030 121.418 120.500 -0.187 0.000 2.105 39 R HA -0.057 4.285 4.340 0.004 0.000 0.239 39 R C 2.320 178.426 176.300 -0.323 0.000 1.135 39 R CA 1.193 57.160 56.100 -0.222 0.000 0.967 39 R CB -0.173 30.011 30.300 -0.193 0.000 0.861 39 R HN 0.313 nan 8.270 nan 0.000 0.442 40 E N 0.694 120.595 120.200 -0.498 0.000 2.047 40 E HA -0.143 4.209 4.350 0.004 0.000 0.191 40 E C 2.138 178.613 176.600 -0.209 0.000 0.987 40 E CA 0.926 57.040 56.400 -0.476 0.000 0.799 40 E CB -0.188 29.129 29.700 -0.638 0.000 0.752 40 E HN 0.331 nan 8.360 nan 0.000 0.449 41 L N 0.964 122.137 121.223 -0.084 0.000 2.013 41 L HA -0.225 4.118 4.340 0.004 0.000 0.212 41 L C 2.529 179.414 176.870 0.025 0.000 1.073 41 L CA 1.407 56.287 54.840 0.067 0.000 0.753 41 L CB -0.384 41.687 42.059 0.019 0.000 0.890 41 L HN 0.153 nan 8.230 nan 0.000 0.432 42 E N -0.193 119.968 120.200 -0.065 0.000 2.085 42 E HA -0.243 4.110 4.350 0.004 0.000 0.194 42 E C 2.346 178.876 176.600 -0.116 0.000 0.994 42 E CA 1.065 57.422 56.400 -0.073 0.000 0.801 42 E CB 0.003 29.653 29.700 -0.084 0.000 0.743 42 E HN 0.386 nan 8.360 nan 0.000 0.453 43 R N -0.341 120.013 120.500 -0.243 0.000 2.117 43 R HA -0.160 4.182 4.340 0.004 0.000 0.243 43 R C 1.754 177.832 176.300 -0.370 0.000 1.143 43 R CA 1.337 57.209 56.100 -0.381 0.000 0.968 43 R CB -0.294 29.611 30.300 -0.657 0.000 0.863 43 R HN 0.209 nan 8.270 nan 0.000 0.444 44 F N -0.000 119.923 119.950 -0.045 0.000 2.731 44 F HA 0.264 4.795 4.527 0.008 0.000 0.304 44 F C 1.059 176.845 175.800 -0.024 0.000 1.133 44 F CA 0.089 58.072 58.000 -0.028 0.000 1.380 44 F CB 0.316 39.300 39.000 -0.026 0.000 1.079 44 F HN -0.001 nan 8.300 nan 0.000 0.550 45 A N -0.086 122.783 122.820 0.082 0.000 2.822 45 A HA -0.177 4.145 4.320 0.004 0.000 0.287 45 A C -0.170 177.450 177.584 0.060 0.000 1.479 45 A CA 0.481 52.547 52.037 0.050 0.000 0.779 45 A CB -2.449 16.578 19.000 0.045 0.000 1.022 45 A HN 0.132 nan 8.150 nan 0.000 0.532 46 V N 0.674 120.633 119.914 0.075 0.000 2.513 46 V HA 0.425 4.547 4.120 0.004 0.000 0.299 46 V C 0.584 176.697 176.094 0.030 0.000 1.035 46 V CA -0.569 61.766 62.300 0.058 0.000 0.889 46 V CB 1.794 33.664 31.823 0.078 0.000 0.988 46 V HN 0.627 nan 8.190 nan 0.000 0.440 47 N N 6.898 125.608 118.700 0.017 0.000 2.438 47 N HA 0.153 4.895 4.740 0.004 0.000 0.267 47 N C -1.277 174.234 175.510 0.002 0.000 1.222 47 N CA -1.688 51.364 53.050 0.004 0.000 0.930 47 N CB 1.349 39.837 38.487 0.002 0.000 1.083 47 N HN 0.346 nan 8.380 nan 0.000 0.476 48 P HA 0.004 nan 4.420 nan 0.000 0.230 48 P C 1.067 178.362 177.300 -0.008 0.000 1.158 48 P CA 0.572 63.666 63.100 -0.010 0.000 0.769 48 P CB 0.071 31.756 31.700 -0.024 0.000 0.807 49 G N 0.675 109.469 108.800 -0.010 0.000 2.471 49 G HA2 -0.182 3.780 3.960 0.004 0.000 0.219 49 G HA3 -0.182 3.780 3.960 0.004 0.000 0.219 49 G C 1.509 176.401 174.900 -0.012 0.000 1.125 49 G CA 0.163 45.254 45.100 -0.014 0.000 0.775 49 G HN 0.241 nan 8.290 nan 0.000 0.548 50 L N 0.052 121.273 121.223 -0.004 0.000 2.349 50 L HA -0.000 4.342 4.340 0.004 0.000 0.220 50 L C 2.466 179.347 176.870 0.018 0.000 1.130 50 L CA 0.304 55.145 54.840 0.002 0.000 0.791 50 L CB -0.243 41.822 42.059 0.009 0.000 0.918 50 L HN 0.198 nan 8.230 nan 0.000 0.444 51 L N -0.627 120.612 121.223 0.026 0.000 2.551 51 L HA -0.124 4.218 4.340 0.004 0.000 0.228 51 L C 2.067 179.014 176.870 0.128 0.000 1.153 51 L CA 0.691 55.574 54.840 0.072 0.000 0.851 51 L CB -0.306 41.776 42.059 0.038 0.000 0.959 51 L HN 0.340 nan 8.230 nan 0.000 0.451 52 E N -0.545 119.653 120.200 -0.004 0.000 2.385 52 E HA -0.028 4.324 4.350 0.004 0.000 0.194 52 E C 0.713 177.052 176.600 -0.436 0.000 1.013 52 E CA 0.660 56.996 56.400 -0.107 0.000 0.866 52 E CB 0.378 30.026 29.700 -0.087 0.000 0.832 52 E HN 0.458 nan 8.360 nan 0.000 0.500 53 T N -3.930 110.427 114.554 -0.329 0.000 2.901 53 T HA 0.307 4.660 4.350 0.004 0.000 0.293 53 T C 0.910 175.526 174.700 -0.139 0.000 1.084 53 T CA -0.731 61.131 62.100 -0.396 0.000 1.008 53 T CB 1.825 70.587 68.868 -0.176 0.000 1.170 53 T HN -0.275 nan 8.240 nan 0.000 0.509 54 S N 0.078 115.732 115.700 -0.076 0.000 2.356 54 S HA -0.119 4.353 4.470 0.004 0.000 0.223 54 S C 1.777 176.514 174.600 0.229 0.000 1.032 54 S CA 1.555 59.840 58.200 0.143 0.000 1.005 54 S CB -0.526 62.679 63.200 0.008 0.000 0.867 54 S HN 0.863 nan 8.310 nan 0.000 0.449 55 E N 0.500 120.759 120.200 0.099 0.000 2.110 55 E HA -0.122 4.231 4.350 0.004 0.000 0.193 55 E C 2.168 178.803 176.600 0.058 0.000 0.988 55 E CA 1.022 57.470 56.400 0.080 0.000 0.804 55 E CB -0.344 29.375 29.700 0.032 0.000 0.745 55 E HN 0.522 nan 8.360 nan 0.000 0.458 56 G N 0.473 109.297 108.800 0.041 0.000 2.434 56 G HA2 -0.280 3.682 3.960 0.004 0.000 0.214 56 G HA3 -0.280 3.682 3.960 0.004 0.000 0.214 56 G C 1.752 176.680 174.900 0.047 0.000 1.202 56 G CA 0.856 45.974 45.100 0.030 0.000 0.788 56 G HN 0.377 nan 8.290 nan 0.000 0.539 57 C N 0.023 119.382 119.300 0.098 0.000 2.376 57 C HA -0.116 4.347 4.460 0.004 0.000 0.275 57 C C 2.858 177.844 174.990 -0.007 0.000 1.200 57 C CA 1.268 60.347 59.018 0.101 0.000 1.756 57 C CB -0.981 26.920 27.740 0.268 0.000 2.050 57 C HN 0.588 nan 8.230 nan 0.000 0.460 58 R N 0.648 121.148 120.500 0.000 0.000 2.094 58 R HA -0.243 4.099 4.340 0.004 0.000 0.239 58 R C 2.353 178.603 176.300 -0.083 0.000 1.137 58 R CA 2.241 58.250 56.100 -0.152 0.000 0.943 58 R CB -0.632 29.634 30.300 -0.056 0.000 0.850 58 R HN 0.712 nan 8.270 nan 0.000 0.433 59 Q N 0.373 120.160 119.800 -0.022 0.000 2.082 59 Q HA -0.235 4.108 4.340 0.004 0.000 0.211 59 Q C 2.062 178.053 176.000 -0.014 0.000 1.002 59 Q CA 2.574 58.369 55.803 -0.012 0.000 0.868 59 Q CB -0.220 28.518 28.738 0.001 0.000 0.931 59 Q HN 0.539 nan 8.270 nan 0.000 0.414 60 I N 0.273 120.836 120.570 -0.012 0.000 2.353 60 I HA -0.273 3.899 4.170 0.004 0.000 0.248 60 I C 2.251 178.372 176.117 0.006 0.000 1.119 60 I CA 0.606 61.904 61.300 -0.002 0.000 1.417 60 I CB -0.184 37.820 38.000 0.005 0.000 1.078 60 I HN 0.283 nan 8.210 nan 0.000 0.421 61 L N 0.467 121.666 121.223 -0.041 0.000 1.990 61 L HA -0.218 4.124 4.340 0.004 0.000 0.213 61 L C 2.701 179.629 176.870 0.097 0.000 1.072 61 L CA 1.884 56.715 54.840 -0.015 0.000 0.755 61 L CB -1.396 40.545 42.059 -0.196 0.000 0.889 61 L HN 0.348 nan 8.230 nan 0.000 0.432 62 G N -1.188 107.622 108.800 0.016 0.000 2.450 62 G HA2 -0.276 3.686 3.960 0.004 0.000 0.220 62 G HA3 -0.276 3.686 3.960 0.004 0.000 0.220 62 G C 1.526 176.437 174.900 0.019 0.000 1.130 62 G CA 0.562 45.672 45.100 0.018 0.000 0.760 62 G HN 0.430 nan 8.290 nan 0.000 0.557 63 Q N -0.659 119.151 119.800 0.016 0.000 2.123 63 Q HA 0.179 4.522 4.340 0.004 0.000 0.199 63 Q C 2.594 178.590 176.000 -0.007 0.000 0.966 63 Q CA 0.531 56.332 55.803 -0.003 0.000 0.845 63 Q CB -0.093 28.638 28.738 -0.011 0.000 0.907 63 Q HN 0.442 nan 8.270 nan 0.000 0.439 64 L N 0.169 121.417 121.223 0.041 0.000 2.270 64 L HA -0.116 4.226 4.340 0.004 0.000 0.210 64 L C 2.495 179.350 176.870 -0.025 0.000 1.104 64 L CA 0.526 55.390 54.840 0.040 0.000 0.804 64 L CB -0.316 41.863 42.059 0.201 0.000 0.937 64 L HN 0.312 nan 8.230 nan 0.000 0.450 65 Q N 0.521 120.319 119.800 -0.002 0.000 2.062 65 Q HA -0.235 4.107 4.340 0.004 0.000 0.209 65 Q C -0.316 175.615 176.000 -0.115 0.000 0.996 65 Q CA 2.281 58.022 55.803 -0.103 0.000 0.859 65 Q CB -1.066 27.661 28.738 -0.018 0.000 0.920 65 Q HN 0.351 nan 8.270 nan 0.000 0.415 66 P HA -0.161 nan 4.420 nan 0.000 0.217 66 P C 1.359 178.611 177.300 -0.079 0.000 1.151 66 P CA 1.716 64.776 63.100 -0.066 0.000 0.849 66 P CB -0.222 31.448 31.700 -0.050 0.000 0.787 67 S N -1.447 114.197 115.700 -0.093 0.000 2.423 67 S HA -0.061 4.411 4.470 0.004 0.000 0.231 67 S C 1.735 176.275 174.600 -0.100 0.000 1.014 67 S CA 0.731 58.875 58.200 -0.094 0.000 0.965 67 S CB -0.887 62.246 63.200 -0.112 0.000 0.785 67 S HN 0.014 nan 8.310 nan 0.000 0.495 68 L N 0.605 121.744 121.223 -0.141 0.000 2.313 68 L HA 0.038 4.380 4.340 0.004 0.000 0.214 68 L C 2.508 179.307 176.870 -0.117 0.000 1.119 68 L CA 0.764 55.506 54.840 -0.163 0.000 0.809 68 L CB -0.383 41.496 42.059 -0.300 0.000 0.933 68 L HN 0.406 nan 8.230 nan 0.000 0.449 69 Q N -0.462 119.278 119.800 -0.101 0.000 2.378 69 Q HA -0.049 4.294 4.340 0.004 0.000 0.205 69 Q C 1.333 177.302 176.000 -0.052 0.000 0.954 69 Q CA 0.909 56.670 55.803 -0.071 0.000 0.901 69 Q CB -0.089 28.612 28.738 -0.062 0.000 0.981 69 Q HN 0.597 nan 8.270 nan 0.000 0.483 70 T N -2.501 112.022 114.554 -0.051 0.000 2.885 70 T HA 0.174 4.527 4.350 0.004 0.000 0.356 70 T C 1.113 175.792 174.700 -0.035 0.000 1.137 70 T CA 0.020 62.098 62.100 -0.037 0.000 1.014 70 T CB 0.613 69.460 68.868 -0.033 0.000 1.410 70 T HN 0.151 nan 8.240 nan 0.000 0.532 71 G N -0.125 108.660 108.800 -0.025 0.000 3.690 71 G HA2 0.351 4.313 3.960 0.004 0.000 0.283 71 G HA3 0.351 4.313 3.960 0.004 0.000 0.283 71 G C 0.315 175.204 174.900 -0.018 0.000 1.057 71 G CA -0.216 44.870 45.100 -0.024 0.000 0.821 71 G HN 0.792 nan 8.290 nan 0.000 0.526 72 S N -0.097 115.592 115.700 -0.019 0.000 2.572 72 S HA 0.257 4.729 4.470 0.004 0.000 0.279 72 S C 0.686 175.281 174.600 -0.008 0.000 1.341 72 S CA -0.077 58.119 58.200 -0.007 0.000 1.043 72 S CB 0.973 64.168 63.200 -0.008 0.000 0.887 72 S HN 0.217 nan 8.310 nan 0.000 0.516 73 E N 2.057 122.265 120.200 0.014 0.000 2.693 73 E HA 0.110 4.463 4.350 0.004 0.000 0.214 73 E C 1.013 177.648 176.600 0.059 0.000 0.990 73 E CA -0.053 56.361 56.400 0.023 0.000 1.047 73 E CB 0.285 29.999 29.700 0.024 0.000 1.039 73 E HN 0.832 nan 8.360 nan 0.000 0.475 74 E N 0.214 120.451 120.200 0.062 0.000 2.153 74 E HA -0.139 4.213 4.350 0.004 0.000 0.194 74 E C 0.580 177.275 176.600 0.158 0.000 0.988 74 E CA 0.823 57.292 56.400 0.114 0.000 0.811 74 E CB 0.368 30.133 29.700 0.107 0.000 0.746 74 E HN 0.029 nan 8.360 nan 0.000 0.466 75 L N 0.119 121.399 121.223 0.094 0.000 2.769 75 L HA 0.189 4.532 4.340 0.004 0.000 0.240 75 L C 1.599 178.573 176.870 0.173 0.000 1.163 75 L CA 0.223 55.132 54.840 0.116 0.000 0.962 75 L CB 0.076 42.123 42.059 -0.021 0.000 1.258 75 L HN -0.036 nan 8.230 nan 0.000 0.513 76 R N 0.796 121.383 120.500 0.145 0.000 2.070 76 R HA -0.135 4.207 4.340 0.004 0.000 0.233 76 R C 2.351 178.792 176.300 0.235 0.000 1.137 76 R CA 2.093 58.284 56.100 0.151 0.000 0.945 76 R CB -0.222 30.130 30.300 0.086 0.000 0.845 76 R HN 0.409 nan 8.270 nan 0.000 0.430 77 S N 0.634 116.474 115.700 0.232 0.000 2.382 77 S HA -0.161 4.311 4.470 0.004 0.000 0.228 77 S C 1.893 176.737 174.600 0.406 0.000 1.027 77 S CA 1.134 59.473 58.200 0.232 0.000 0.991 77 S CB -0.664 62.575 63.200 0.065 0.000 0.823 77 S HN 0.298 nan 8.310 nan 0.000 0.469 78 L N 0.985 122.531 121.223 0.538 0.000 1.989 78 L HA -0.050 4.292 4.340 0.004 0.000 0.211 78 L C 2.272 179.334 176.870 0.320 0.000 1.071 78 L CA 1.837 56.966 54.840 0.481 0.000 0.749 78 L CB -1.309 40.950 42.059 0.333 0.000 0.890 78 L HN 0.364 nan 8.230 nan 0.000 0.431 79 Y N 0.295 120.691 120.300 0.160 0.000 2.151 79 Y HA -0.317 4.235 4.550 0.003 0.000 0.284 79 Y C 2.392 178.354 175.900 0.104 0.000 1.166 79 Y CA 2.206 60.364 58.100 0.095 0.000 1.163 79 Y CB -0.201 38.293 38.460 0.056 0.000 0.974 79 Y HN 0.389 nan 8.280 nan 0.000 0.511 80 N N -0.812 118.039 118.700 0.252 0.000 2.135 80 N HA -0.131 4.611 4.740 0.004 0.000 0.186 80 N C 1.802 177.371 175.510 0.097 0.000 1.027 80 N CA 1.943 55.093 53.050 0.167 0.000 0.849 80 N CB -0.845 37.768 38.487 0.209 0.000 1.002 80 N HN 0.324 nan 8.380 nan 0.000 0.425 81 T N 1.629 116.298 114.554 0.192 0.000 2.720 81 T HA -0.016 4.337 4.350 0.004 0.000 0.268 81 T C 1.977 176.744 174.700 0.113 0.000 1.037 81 T CA 0.801 63.019 62.100 0.196 0.000 1.144 81 T CB -0.163 68.944 68.868 0.398 0.000 0.864 81 T HN 0.210 nan 8.240 nan 0.000 0.444 82 I N 0.951 121.552 120.570 0.053 0.000 2.617 82 I HA -0.035 4.137 4.170 0.004 0.000 0.256 82 I C 2.784 178.855 176.117 -0.077 0.000 1.167 82 I CA 0.562 61.855 61.300 -0.011 0.000 1.469 82 I CB -0.381 37.598 38.000 -0.035 0.000 1.098 82 I HN 0.182 nan 8.210 nan 0.000 0.436 83 A N 0.680 123.392 122.820 -0.180 0.000 1.897 83 A HA -0.093 4.230 4.320 0.004 0.000 0.215 83 A C 2.415 179.998 177.584 -0.002 0.000 1.181 83 A CA 1.251 53.189 52.037 -0.166 0.000 0.620 83 A CB -0.723 18.131 19.000 -0.243 0.000 0.821 83 A HN 0.194 nan 8.150 nan 0.000 0.443 84 V N 0.181 120.070 119.914 -0.041 0.000 2.237 84 V HA -0.281 3.841 4.120 0.004 0.000 0.245 84 V C 2.496 178.622 176.094 0.053 0.000 1.046 84 V CA 1.930 64.195 62.300 -0.058 0.000 1.007 84 V CB -0.953 30.647 31.823 -0.371 0.000 0.638 84 V HN 0.590 nan 8.190 nan 0.000 0.445 85 L N -0.982 120.310 121.223 0.114 0.000 2.030 85 L HA -0.348 3.994 4.340 0.004 0.000 0.222 85 L C 2.524 179.313 176.870 -0.134 0.000 1.082 85 L CA 2.736 57.521 54.840 -0.092 0.000 0.785 85 L CB -0.663 41.313 42.059 -0.137 0.000 0.895 85 L HN 0.530 nan 8.230 nan 0.000 0.439 86 Y N -0.306 119.937 120.300 -0.095 0.000 2.165 86 Y HA -0.328 4.224 4.550 0.004 0.000 0.286 86 Y C 2.604 178.497 175.900 -0.012 0.000 1.155 86 Y CA 1.845 59.933 58.100 -0.020 0.000 1.164 86 Y CB -0.545 37.900 38.460 -0.025 0.000 0.978 86 Y HN 0.251 nan 8.280 nan 0.000 0.513 87 C N -1.230 118.056 119.300 -0.024 0.000 2.446 87 C HA -0.122 4.340 4.460 0.004 0.000 0.277 87 C C 2.794 177.712 174.990 -0.119 0.000 1.275 87 C CA 0.926 59.885 59.018 -0.098 0.000 1.727 87 C CB -1.211 26.538 27.740 0.015 0.000 2.010 87 C HN 0.491 nan 8.230 nan 0.000 0.486 88 V N 0.619 120.483 119.914 -0.085 0.000 2.252 88 V HA -0.275 3.848 4.120 0.004 0.000 0.249 88 V C 2.505 178.543 176.094 -0.094 0.000 1.056 88 V CA 2.206 64.459 62.300 -0.078 0.000 1.022 88 V CB -0.912 30.884 31.823 -0.046 0.000 0.641 88 V HN 0.566 nan 8.190 nan 0.000 0.445 89 H N -0.180 118.828 119.070 -0.104 0.000 2.387 89 H HA -0.114 4.444 4.556 0.004 0.000 0.299 89 H C 2.242 177.466 175.328 -0.173 0.000 1.099 89 H CA 1.443 57.414 56.048 -0.128 0.000 1.315 89 H CB -0.157 29.531 29.762 -0.124 0.000 1.380 89 H HN 0.441 nan 8.280 nan 0.000 0.513 90 Q N 0.333 120.035 119.800 -0.163 0.000 2.320 90 Q HA 0.060 4.403 4.340 0.004 0.000 0.201 90 Q C 0.303 176.227 176.000 -0.126 0.000 0.910 90 Q CA -0.111 55.558 55.803 -0.223 0.000 0.946 90 Q CB 0.558 29.012 28.738 -0.473 0.000 1.062 90 Q HN 0.364 nan 8.270 nan 0.000 0.503 91 R N -0.291 120.162 120.500 -0.078 0.000 3.951 91 R HA -0.169 4.173 4.340 0.004 0.000 0.352 91 R C -0.240 176.037 176.300 -0.039 0.000 1.178 91 R CA 0.524 56.598 56.100 -0.042 0.000 0.949 91 R CB -2.507 27.775 30.300 -0.031 0.000 1.452 91 R HN 0.283 nan 8.270 nan 0.000 0.540 92 I N 1.896 122.433 120.570 -0.054 0.000 2.337 92 I HA 0.091 4.263 4.170 0.004 0.000 0.291 92 I C 0.925 177.034 176.117 -0.014 0.000 1.046 92 I CA -0.091 61.191 61.300 -0.030 0.000 1.324 92 I CB 0.653 38.633 38.000 -0.033 0.000 1.409 92 I HN -0.122 nan 8.210 nan 0.000 0.494 93 D N 6.506 126.903 120.400 -0.004 0.000 2.425 93 D HA 0.266 4.908 4.640 0.004 0.000 0.247 93 D C -0.464 175.839 176.300 0.005 0.000 1.147 93 D CA 0.492 54.494 54.000 0.003 0.000 0.879 93 D CB 1.587 42.390 40.800 0.005 0.000 1.179 93 D HN 0.333 nan 8.370 nan 0.000 0.456 94 V N 0.485 120.402 119.914 0.005 0.000 2.891 94 V HA 0.346 4.468 4.120 0.004 0.000 0.304 94 V C 0.071 176.167 176.094 0.003 0.000 1.171 94 V CA -0.875 61.429 62.300 0.007 0.000 0.943 94 V CB 2.087 33.914 31.823 0.008 0.000 1.037 94 V HN 0.205 nan 8.190 nan 0.000 0.427 95 K N 1.826 122.229 120.400 0.004 0.000 2.323 95 K HA 0.320 4.642 4.320 0.004 0.000 0.197 95 K C -0.002 176.597 176.600 -0.001 0.000 1.043 95 K CA 1.223 57.510 56.287 -0.001 0.000 0.997 95 K CB 0.000 32.499 32.500 -0.003 0.000 0.807 95 K HN 1.093 nan 8.250 nan 0.000 0.497 96 D N -4.049 116.357 120.400 0.010 0.000 2.639 96 D HA 0.160 4.802 4.640 0.004 0.000 0.271 96 D C 0.267 176.598 176.300 0.051 0.000 1.254 96 D CA -0.725 53.290 54.000 0.024 0.000 0.810 96 D CB 0.515 41.313 40.800 -0.002 0.000 1.351 96 D HN -0.228 nan 8.370 nan 0.000 0.427 97 T N -0.580 114.032 114.554 0.096 0.000 2.685 97 T HA -0.273 4.079 4.350 0.004 0.000 0.268 97 T C 1.505 176.243 174.700 0.062 0.000 1.034 97 T CA 2.060 64.223 62.100 0.105 0.000 1.149 97 T CB -0.275 68.668 68.868 0.125 0.000 0.860 97 T HN 0.524 nan 8.240 nan 0.000 0.449 98 K N 0.827 121.253 120.400 0.043 0.000 2.057 98 K HA -0.116 4.206 4.320 0.004 0.000 0.206 98 K C 2.381 179.003 176.600 0.038 0.000 1.050 98 K CA 1.402 57.713 56.287 0.039 0.000 0.935 98 K CB -0.109 32.405 32.500 0.023 0.000 0.715 98 K HN 0.374 nan 8.250 nan 0.000 0.439 99 E N -0.085 120.133 120.200 0.030 0.000 2.085 99 E HA -0.235 4.117 4.350 0.004 0.000 0.194 99 E C 1.829 178.451 176.600 0.037 0.000 0.994 99 E CA 1.182 57.599 56.400 0.028 0.000 0.801 99 E CB -0.129 29.583 29.700 0.020 0.000 0.743 99 E HN 0.466 nan 8.360 nan 0.000 0.453 100 A N 0.946 123.788 122.820 0.038 0.000 1.865 100 A HA -0.196 4.126 4.320 0.004 0.000 0.217 100 A C 2.187 179.805 177.584 0.057 0.000 1.191 100 A CA 1.371 53.435 52.037 0.045 0.000 0.623 100 A CB -0.817 18.197 19.000 0.024 0.000 0.826 100 A HN 0.260 nan 8.150 nan 0.000 0.444 101 L N -0.427 120.834 121.223 0.063 0.000 2.187 101 L HA -0.207 4.135 4.340 0.004 0.000 0.213 101 L C 1.966 178.882 176.870 0.076 0.000 1.100 101 L CA 1.333 56.225 54.840 0.087 0.000 0.765 101 L CB -0.588 41.540 42.059 0.114 0.000 0.904 101 L HN 0.343 nan 8.230 nan 0.000 0.437 102 D N -0.096 120.340 120.400 0.059 0.000 2.103 102 D HA -0.127 4.515 4.640 0.004 0.000 0.199 102 D C 2.199 178.531 176.300 0.053 0.000 0.978 102 D CA 0.929 54.959 54.000 0.050 0.000 0.829 102 D CB 0.017 40.839 40.800 0.038 0.000 0.981 102 D HN 0.053 nan 8.370 nan 0.000 0.464 103 K N 0.659 121.094 120.400 0.059 0.000 2.074 103 K HA -0.087 4.235 4.320 0.004 0.000 0.209 103 K C 2.076 178.730 176.600 0.090 0.000 1.048 103 K CA 0.535 56.866 56.287 0.074 0.000 0.926 103 K CB -0.472 32.077 32.500 0.082 0.000 0.713 103 K HN 0.134 nan 8.250 nan 0.000 0.444 104 I N 0.929 121.550 120.570 0.084 0.000 2.315 104 I HA -0.212 3.961 4.170 0.004 0.000 0.248 104 I C 2.108 178.255 176.117 0.049 0.000 1.117 104 I CA 1.014 62.344 61.300 0.050 0.000 1.404 104 I CB -0.173 37.824 38.000 -0.006 0.000 1.071 104 I HN 0.181 nan 8.210 nan 0.000 0.419 105 E N 0.942 121.178 120.200 0.061 0.000 2.055 105 E HA -0.319 4.033 4.350 0.004 0.000 0.209 105 E C 2.023 178.647 176.600 0.040 0.000 1.036 105 E CA 2.386 58.816 56.400 0.051 0.000 0.849 105 E CB -0.301 29.427 29.700 0.046 0.000 0.767 105 E HN 0.695 nan 8.360 nan 0.000 0.461 106 E N 0.841 121.066 120.200 0.041 0.000 2.371 106 E HA 0.036 4.388 4.350 0.004 0.000 0.194 106 E C 0.881 177.504 176.600 0.038 0.000 1.012 106 E CA 0.265 56.687 56.400 0.036 0.000 0.860 106 E CB -0.112 29.608 29.700 0.033 0.000 0.811 106 E HN 0.191 nan 8.360 nan 0.000 0.502 107 E N 0.000 120.229 120.200 0.048 0.000 2.725 107 E HA 0.000 4.352 4.350 0.004 0.000 0.291 107 E CA 0.000 56.431 56.400 0.051 0.000 0.976 107 E CB 0.000 29.748 29.700 0.080 0.000 0.812 107 E HN 0.000 nan 8.360 nan 0.000 0.440