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 2nz4_1_D DATA FIRST_RESID 7 DATA SEQUENCE RPNHTIYINN LNEKIKKDEL KKSLHAIFSR FGQILDILVS RSLKMRGQAF DATA SEQUENCE VIFKEVSSAT NALRSMQGFP FYDKPMRIQY AKTDSDIIAK 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 R HA 0.000 nan 4.340 nan 0.000 0.208 7 R C 0.000 176.129 176.300 -0.286 0.000 0.893 7 R CA 0.000 56.050 56.100 -0.084 0.000 0.921 7 R CB 0.000 nan 30.300 nan 0.000 0.687 8 P HA 0.353 nan 4.420 nan 0.000 0.268 8 P C -0.719 176.135 177.300 -0.743 0.000 1.204 8 P CA -0.040 62.286 63.100 -1.289 0.000 0.768 8 P CB 0.932 32.150 31.700 -0.802 0.000 0.842 9 N N 0.154 118.427 118.700 -0.711 0.000 2.610 9 N HA 0.231 4.971 4.740 0.000 0.000 0.264 9 N C 0.584 176.126 175.510 0.053 0.000 1.348 9 N CA -0.534 52.446 53.050 -0.117 0.000 0.819 9 N CB 0.707 39.241 38.487 0.078 0.000 1.521 9 N HN 0.241 nan 8.380 nan 0.000 0.497 10 H N -0.529 118.596 119.070 0.092 0.000 2.321 10 H HA 0.045 4.601 4.556 0.000 0.000 0.300 10 H C 0.053 175.521 175.328 0.234 0.000 1.087 10 H CA 1.647 57.785 56.048 0.150 0.000 1.319 10 H CB -0.022 29.809 29.762 0.114 0.000 1.379 10 H HN 0.397 nan 8.280 nan 0.000 0.501 11 T N 3.039 117.803 114.554 0.350 0.000 2.806 11 T HA 0.379 4.729 4.350 0.000 0.000 0.290 11 T C 0.530 175.391 174.700 0.269 0.000 0.966 11 T CA -0.656 61.624 62.100 0.299 0.000 1.060 11 T CB 1.039 70.086 68.868 0.298 0.000 0.927 11 T HN 0.252 nan 8.240 nan 0.000 0.485 12 I N 0.781 121.444 120.570 0.155 0.000 2.428 12 I HA 0.485 4.655 4.170 0.000 0.000 0.296 12 I C -0.839 175.238 176.117 -0.068 0.000 0.985 12 I CA -1.135 60.171 61.300 0.010 0.000 1.260 12 I CB 0.858 38.766 38.000 -0.153 0.000 1.389 12 I HN 0.560 nan 8.210 nan 0.000 0.484 13 Y N 7.496 127.654 120.300 -0.237 0.000 2.594 13 Y HA 0.535 5.085 4.550 0.000 0.000 0.342 13 Y C -0.377 175.327 175.900 -0.326 0.000 1.010 13 Y CA -1.012 56.827 58.100 -0.435 0.000 1.270 13 Y CB 0.242 38.483 38.460 -0.366 0.000 1.125 13 Y HN 0.485 nan 8.280 nan 0.000 0.513 14 I N 7.753 127.923 120.570 -0.666 0.000 2.322 14 I HA 0.136 4.306 4.170 0.000 0.000 0.292 14 I C 0.068 175.743 176.117 -0.736 0.000 1.060 14 I CA -0.266 60.713 61.300 -0.536 0.000 1.309 14 I CB 0.057 37.865 38.000 -0.320 0.000 1.415 14 I HN 0.635 nan 8.210 nan 0.000 0.492 15 N N 5.380 123.688 118.700 -0.654 0.000 2.813 15 N HA 0.218 4.958 4.740 0.000 0.000 0.320 15 N C 0.184 175.599 175.510 -0.159 0.000 1.315 15 N CA -0.757 52.032 53.050 -0.437 0.000 0.871 15 N CB 0.334 38.590 38.487 -0.384 0.000 1.241 15 N HN 0.529 nan 8.380 nan 0.000 0.602 16 N N -1.618 117.039 118.700 -0.071 0.000 2.735 16 N HA -0.155 4.585 4.740 0.000 0.000 0.248 16 N C -1.379 174.157 175.510 0.045 0.000 1.083 16 N CA 0.407 53.456 53.050 -0.002 0.000 0.703 16 N CB -1.477 37.016 38.487 0.009 0.000 1.005 16 N HN 0.522 nan 8.380 nan 0.000 0.550 17 L N -0.161 121.087 121.223 0.042 0.000 2.360 17 L HA 0.357 4.697 4.340 0.000 0.000 0.271 17 L C 0.998 177.906 176.870 0.064 0.000 1.057 17 L CA -0.966 53.944 54.840 0.117 0.000 0.803 17 L CB 0.819 42.957 42.059 0.132 0.000 1.207 17 L HN 0.194 nan 8.230 nan 0.000 0.445 18 N N 1.598 120.333 118.700 0.059 0.000 2.438 18 N HA -0.049 4.691 4.740 0.000 0.000 0.267 18 N C 0.508 175.969 175.510 -0.082 0.000 1.222 18 N CA 0.415 53.449 53.050 -0.026 0.000 0.930 18 N CB 0.788 39.235 38.487 -0.067 0.000 1.083 18 N HN 0.566 nan 8.380 nan 0.000 0.476 19 E N 1.506 121.677 120.200 -0.049 0.000 2.482 19 E HA -0.050 4.300 4.350 0.000 0.000 0.196 19 E C 0.603 177.164 176.600 -0.065 0.000 1.047 19 E CA 0.350 56.723 56.400 -0.044 0.000 0.869 19 E CB 0.364 30.053 29.700 -0.017 0.000 0.836 19 E HN 0.395 nan 8.360 nan 0.000 0.520 20 K N 0.248 120.593 120.400 -0.092 0.000 2.444 20 K HA 0.084 4.404 4.320 0.000 0.000 0.193 20 K C 0.579 177.094 176.600 -0.142 0.000 1.024 20 K CA 0.231 56.462 56.287 -0.094 0.000 1.077 20 K CB -0.013 32.441 32.500 -0.077 0.000 0.833 20 K HN 0.090 nan 8.250 nan 0.000 0.517 21 I N 1.602 122.041 120.570 -0.217 0.000 2.532 21 I HA 0.295 4.465 4.170 0.000 0.000 0.292 21 I C 0.468 176.493 176.117 -0.153 0.000 1.014 21 I CA -1.239 59.889 61.300 -0.288 0.000 1.340 21 I CB 0.796 38.449 38.000 -0.579 0.000 1.422 21 I HN 0.026 nan 8.210 nan 0.000 0.528 22 K N 3.518 123.851 120.400 -0.111 0.000 2.154 22 K HA 0.158 4.478 4.320 0.000 0.000 0.264 22 K C 1.061 177.646 176.600 -0.026 0.000 1.008 22 K CA -0.593 55.664 56.287 -0.051 0.000 0.937 22 K CB 1.368 33.850 32.500 -0.029 0.000 1.002 22 K HN 0.423 nan 8.250 nan 0.000 0.469 23 K N 1.490 121.888 120.400 -0.004 0.000 2.044 23 K HA -0.262 4.058 4.320 0.000 0.000 0.210 23 K C 1.011 177.632 176.600 0.035 0.000 1.049 23 K CA 2.183 58.482 56.287 0.019 0.000 0.927 23 K CB 0.006 32.519 32.500 0.021 0.000 0.713 23 K HN 0.549 nan 8.250 nan 0.000 0.443 24 D N 0.026 120.442 120.400 0.028 0.000 2.149 24 D HA -0.122 4.518 4.640 0.000 0.000 0.201 24 D C 1.844 178.177 176.300 0.056 0.000 0.972 24 D CA 0.927 54.949 54.000 0.036 0.000 0.835 24 D CB 0.155 40.969 40.800 0.023 0.000 0.966 24 D HN 0.329 nan 8.370 nan 0.000 0.476 25 E N -0.308 119.922 120.200 0.051 0.000 2.028 25 E HA -0.174 4.176 4.350 0.000 0.000 0.191 25 E C 2.016 178.701 176.600 0.143 0.000 0.988 25 E CA 0.589 57.039 56.400 0.083 0.000 0.799 25 E CB -0.123 29.605 29.700 0.048 0.000 0.755 25 E HN 0.162 nan 8.360 nan 0.000 0.447 26 L N 1.728 123.009 121.223 0.097 0.000 2.191 26 L HA -0.174 4.166 4.340 0.000 0.000 0.212 26 L C 2.222 179.244 176.870 0.254 0.000 1.103 26 L CA 1.923 56.867 54.840 0.172 0.000 0.769 26 L CB -0.335 41.759 42.059 0.059 0.000 0.908 26 L HN 0.149 nan 8.230 nan 0.000 0.438 27 K N -1.548 118.956 120.400 0.173 0.000 2.211 27 K HA -0.069 4.251 4.320 0.000 0.000 0.201 27 K C 1.977 178.695 176.600 0.197 0.000 1.052 27 K CA 0.655 57.042 56.287 0.167 0.000 0.973 27 K CB -0.239 32.325 32.500 0.107 0.000 0.766 27 K HN 0.210 nan 8.250 nan 0.000 0.466 28 K N 1.228 121.732 120.400 0.173 0.000 2.031 28 K HA 0.018 4.338 4.320 0.000 0.000 0.205 28 K C 2.302 179.054 176.600 0.253 0.000 1.049 28 K CA 1.489 57.877 56.287 0.169 0.000 0.939 28 K CB -0.030 32.532 32.500 0.104 0.000 0.717 28 K HN 0.070 nan 8.250 nan 0.000 0.438 29 S N 1.634 117.522 115.700 0.314 0.000 2.359 29 S HA -0.134 4.336 4.470 0.000 0.000 0.224 29 S C 1.954 176.845 174.600 0.485 0.000 1.035 29 S CA 1.162 59.618 58.200 0.428 0.000 1.018 29 S CB -0.277 63.267 63.200 0.573 0.000 0.876 29 S HN 0.173 nan 8.310 nan 0.000 0.448 30 L N 0.792 122.304 121.223 0.481 0.000 1.989 30 L HA -0.195 4.145 4.340 0.000 0.000 0.211 30 L C 2.629 179.651 176.870 0.254 0.000 1.071 30 L CA 1.716 56.714 54.840 0.263 0.000 0.749 30 L CB -0.692 41.501 42.059 0.224 0.000 0.890 30 L HN 0.448 nan 8.230 nan 0.000 0.431 31 H N 0.141 119.308 119.070 0.161 0.000 2.353 31 H HA -0.233 4.323 4.556 0.000 0.000 0.298 31 H C 2.099 177.496 175.328 0.115 0.000 1.103 31 H CA 1.867 57.985 56.048 0.117 0.000 1.293 31 H CB 0.197 30.004 29.762 0.074 0.000 1.372 31 H HN 0.388 nan 8.280 nan 0.000 0.501 32 A N 1.208 124.182 122.820 0.256 0.000 1.908 32 A HA -0.160 4.160 4.320 0.000 0.000 0.218 32 A C 2.858 180.462 177.584 0.033 0.000 1.181 32 A CA 1.596 53.726 52.037 0.156 0.000 0.627 32 A CB -0.860 18.233 19.000 0.155 0.000 0.818 32 A HN 0.459 nan 8.150 nan 0.000 0.445 33 I N -2.171 118.382 120.570 -0.028 0.000 2.142 33 I HA -0.233 3.937 4.170 0.000 0.000 0.240 33 I C 1.916 177.864 176.117 -0.283 0.000 1.078 33 I CA 1.605 62.731 61.300 -0.289 0.000 1.343 33 I CB -0.262 37.369 38.000 -0.615 0.000 1.046 33 I HN 0.334 nan 8.210 nan 0.000 0.405 34 F N 0.424 120.355 119.950 -0.032 0.000 2.765 34 F HA 0.018 4.545 4.527 0.000 0.000 0.302 34 F C 2.447 178.356 175.800 0.182 0.000 1.111 34 F CA 0.191 58.299 58.000 0.180 0.000 1.359 34 F CB -0.304 38.746 39.000 0.084 0.000 1.097 34 F HN -0.045 nan 8.300 nan 0.000 0.577 35 S N 0.665 116.403 115.700 0.064 0.000 2.383 35 S HA -0.270 4.200 4.470 0.000 0.000 0.229 35 S C 2.062 176.698 174.600 0.061 0.000 1.030 35 S CA 1.512 59.709 58.200 -0.005 0.000 1.002 35 S CB -0.500 62.681 63.200 -0.033 0.000 0.829 35 S HN 0.552 nan 8.310 nan 0.000 0.467 36 R N 0.785 121.241 120.500 -0.073 0.000 2.193 36 R HA -0.027 4.313 4.340 0.000 0.000 0.229 36 R C 1.409 177.547 176.300 -0.270 0.000 1.110 36 R CA 1.474 57.422 56.100 -0.253 0.000 0.988 36 R CB -0.729 29.276 30.300 -0.491 0.000 0.871 36 R HN 0.367 nan 8.270 nan 0.000 0.458 37 F N 0.413 120.408 119.950 0.075 0.000 2.335 37 F HA 0.355 4.882 4.527 0.000 0.000 0.296 37 F C 1.477 177.308 175.800 0.052 0.000 1.091 37 F CA 1.084 59.099 58.000 0.024 0.000 1.399 37 F CB 0.255 39.234 39.000 -0.034 0.000 1.067 37 F HN 0.350 nan 8.300 nan 0.000 0.520 38 G N -0.970 108.077 108.800 0.411 0.000 2.320 38 G HA2 0.179 4.139 3.960 0.000 0.000 0.296 38 G HA3 0.179 4.139 3.960 0.000 0.000 0.296 38 G C -1.702 173.416 174.900 0.363 0.000 1.306 38 G CA -1.045 44.258 45.100 0.338 0.000 0.836 38 G HN -0.085 nan 8.290 nan 0.000 0.517 39 Q N -0.311 119.644 119.800 0.258 0.000 2.300 39 Q HA 0.373 4.713 4.340 0.000 0.000 0.280 39 Q C -0.283 175.777 176.000 0.100 0.000 1.033 39 Q CA 0.251 56.152 55.803 0.163 0.000 0.903 39 Q CB 0.287 29.104 28.738 0.131 0.000 1.195 39 Q HN 0.373 nan 8.270 nan 0.000 0.386 40 I N 5.855 126.409 120.570 -0.027 0.000 2.321 40 I HA 0.044 4.214 4.170 0.000 0.000 0.291 40 I C 0.605 176.710 176.117 -0.021 0.000 0.998 40 I CA -0.362 60.831 61.300 -0.179 0.000 1.227 40 I CB 1.208 39.043 38.000 -0.275 0.000 1.368 40 I HN 0.757 nan 8.210 nan 0.000 0.466 41 L N 3.938 125.137 121.223 -0.039 0.000 2.127 41 L HA 0.199 4.539 4.340 0.000 0.000 0.203 41 L C 0.461 177.333 176.870 0.003 0.000 1.080 41 L CA 1.058 55.901 54.840 0.003 0.000 0.768 41 L CB -0.019 42.045 42.059 0.009 0.000 0.924 41 L HN 0.627 nan 8.230 nan 0.000 0.444 42 D N -1.500 118.891 120.400 -0.016 0.000 2.623 42 D HA 0.425 5.065 4.640 0.000 0.000 0.241 42 D C -1.414 174.882 176.300 -0.007 0.000 1.241 42 D CA -0.420 53.581 54.000 0.002 0.000 0.788 42 D CB 2.562 43.362 40.800 -0.001 0.000 1.413 42 D HN -0.182 nan 8.370 nan 0.000 0.429 43 I N 2.370 122.956 120.570 0.026 0.000 2.418 43 I HA 0.273 4.443 4.170 0.000 0.000 0.287 43 I C -0.400 175.754 176.117 0.062 0.000 1.008 43 I CA -0.805 60.516 61.300 0.036 0.000 1.104 43 I CB 1.683 39.716 38.000 0.055 0.000 1.264 43 I HN 0.132 nan 8.210 nan 0.000 0.438 44 L N 7.108 128.391 121.223 0.100 0.000 2.307 44 L HA 0.631 4.972 4.340 0.000 0.000 0.282 44 L C -0.280 176.688 176.870 0.162 0.000 1.051 44 L CA -0.538 54.364 54.840 0.104 0.000 0.804 44 L CB 1.753 43.847 42.059 0.058 0.000 1.197 44 L HN 0.298 nan 8.230 nan 0.000 0.431 45 V N 1.998 121.982 119.914 0.116 0.000 2.752 45 V HA 0.418 4.538 4.120 0.000 0.000 0.302 45 V C -0.390 175.756 176.094 0.087 0.000 1.133 45 V CA -0.506 61.864 62.300 0.117 0.000 0.919 45 V CB 2.189 34.065 31.823 0.089 0.000 1.026 45 V HN 0.858 nan 8.190 nan 0.000 0.429 46 S N 2.908 118.666 115.700 0.097 0.000 2.568 46 S HA 0.715 5.185 4.470 0.000 0.000 0.293 46 S C 0.012 174.646 174.600 0.058 0.000 1.089 46 S CA -0.632 57.609 58.200 0.068 0.000 0.945 46 S CB 2.113 65.356 63.200 0.071 0.000 1.077 46 S HN 0.741 nan 8.310 nan 0.000 0.485 47 R N 1.626 122.148 120.500 0.038 0.000 2.507 47 R HA 0.288 4.628 4.340 0.000 0.000 0.298 47 R C 0.322 176.638 176.300 0.027 0.000 0.999 47 R CA 0.018 56.134 56.100 0.026 0.000 1.082 47 R CB 0.037 30.344 30.300 0.012 0.000 1.246 47 R HN 0.686 nan 8.270 nan 0.000 0.553 48 S N -0.871 114.850 115.700 0.035 0.000 2.593 48 S HA -0.000 4.470 4.470 0.000 0.000 0.269 48 S C 1.305 175.926 174.600 0.035 0.000 1.334 48 S CA -0.693 57.526 58.200 0.032 0.000 1.015 48 S CB 0.975 64.196 63.200 0.034 0.000 0.912 48 S HN 0.204 nan 8.310 nan 0.000 0.541 49 L N 1.187 122.427 121.223 0.029 0.000 2.021 49 L HA -0.160 4.180 4.340 0.000 0.000 0.215 49 L C 2.353 179.247 176.870 0.040 0.000 1.074 49 L CA 1.978 56.836 54.840 0.029 0.000 0.760 49 L CB -0.746 41.327 42.059 0.023 0.000 0.889 49 L HN 0.713 nan 8.230 nan 0.000 0.433 50 K N -1.269 119.159 120.400 0.046 0.000 2.007 50 K HA 0.001 4.321 4.320 0.000 0.000 0.206 50 K C 1.791 178.443 176.600 0.088 0.000 1.047 50 K CA 1.294 57.617 56.287 0.060 0.000 0.937 50 K CB -0.337 32.197 32.500 0.056 0.000 0.718 50 K HN 0.326 nan 8.250 nan 0.000 0.438 51 M N 0.900 120.558 119.600 0.097 0.000 2.495 51 M HA 0.047 4.527 4.480 0.000 0.000 0.237 51 M C 0.692 177.060 176.300 0.114 0.000 1.131 51 M CA 0.002 55.387 55.300 0.141 0.000 1.032 51 M CB -0.583 32.109 32.600 0.153 0.000 1.513 51 M HN 0.030 nan 8.290 nan 0.000 0.488 52 R N 1.044 121.589 120.500 0.075 0.000 2.489 52 R HA 0.284 4.624 4.340 0.000 0.000 0.287 52 R C 0.758 177.082 176.300 0.040 0.000 1.053 52 R CA 1.251 57.380 56.100 0.049 0.000 1.036 52 R CB 0.178 30.497 30.300 0.033 0.000 0.966 52 R HN 0.501 nan 8.270 nan 0.000 0.432 53 G N 2.536 111.350 108.800 0.023 0.000 2.137 53 G HA2 -0.269 3.691 3.960 0.000 0.000 0.237 53 G HA3 -0.269 3.691 3.960 0.000 0.000 0.237 53 G C -0.453 174.430 174.900 -0.029 0.000 1.002 53 G CA 0.368 45.472 45.100 0.006 0.000 0.702 53 G HN 0.642 nan 8.290 nan 0.000 0.515 54 Q N -1.217 118.567 119.800 -0.028 0.000 2.528 54 Q HA 0.867 5.207 4.340 0.000 0.000 0.289 54 Q C -0.292 175.647 176.000 -0.101 0.000 1.091 54 Q CA -0.327 55.390 55.803 -0.144 0.000 0.797 54 Q CB 2.452 31.176 28.738 -0.023 0.000 1.466 54 Q HN 1.327 nan 8.270 nan 0.000 0.436 55 A N 0.741 123.397 122.820 -0.272 0.000 2.594 55 A HA 0.717 5.037 4.320 0.000 0.000 0.296 55 A C -2.063 175.351 177.584 -0.284 0.000 1.056 55 A CA -0.582 51.388 52.037 -0.111 0.000 0.693 55 A CB 0.947 19.910 19.000 -0.062 0.000 1.278 55 A HN 0.502 nan 8.150 nan 0.000 0.408 56 F N 1.246 121.186 119.950 -0.017 0.000 2.460 56 F HA 0.520 5.047 4.527 0.000 0.000 0.341 56 F C 0.015 175.770 175.800 -0.075 0.000 1.130 56 F CA -0.658 57.342 58.000 -0.000 0.000 0.962 56 F CB 2.310 41.342 39.000 0.054 0.000 1.171 56 F HN 0.280 nan 8.300 nan 0.000 0.436 57 V N 5.527 125.427 119.914 -0.024 0.000 2.318 57 V HA 0.306 4.426 4.120 0.000 0.000 0.271 57 V C 0.316 176.349 176.094 -0.102 0.000 1.030 57 V CA -0.648 61.544 62.300 -0.180 0.000 0.844 57 V CB 0.927 32.467 31.823 -0.472 0.000 1.015 57 V HN 0.528 nan 8.190 nan 0.000 0.460 58 I N 5.854 126.379 120.570 -0.075 0.000 2.379 58 I HA 0.266 4.436 4.170 0.000 0.000 0.290 58 I C -0.203 175.852 176.117 -0.103 0.000 1.063 58 I CA 0.288 61.595 61.300 0.011 0.000 1.351 58 I CB 0.192 38.206 38.000 0.023 0.000 1.410 58 I HN 0.384 nan 8.210 nan 0.000 0.505 59 F N 5.842 125.843 119.950 0.085 0.000 2.399 59 F HA 0.275 4.803 4.527 0.000 0.000 0.328 59 F C 1.524 177.407 175.800 0.138 0.000 1.084 59 F CA -0.399 57.653 58.000 0.088 0.000 1.053 59 F CB 0.988 40.030 39.000 0.070 0.000 1.209 59 F HN 0.408 nan 8.300 nan 0.000 0.502 60 K N 0.641 121.223 120.400 0.302 0.000 2.211 60 K HA -0.056 4.264 4.320 0.000 0.000 0.203 60 K C -0.233 176.534 176.600 0.279 0.000 1.050 60 K CA 1.316 57.743 56.287 0.234 0.000 0.945 60 K CB 0.208 32.803 32.500 0.158 0.000 0.732 60 K HN 0.509 nan 8.250 nan 0.000 0.451 61 E N 0.795 121.148 120.200 0.254 0.000 2.191 61 E HA 0.050 4.400 4.350 0.000 0.000 0.263 61 E C 1.186 177.795 176.600 0.014 0.000 0.881 61 E CA -0.187 56.288 56.400 0.126 0.000 0.757 61 E CB 2.086 31.833 29.700 0.078 0.000 1.147 61 E HN -0.084 nan 8.360 nan 0.000 0.414 62 V N 1.731 121.539 119.914 -0.176 0.000 2.278 62 V HA -0.319 3.801 4.120 0.000 0.000 0.251 62 V C 2.214 178.226 176.094 -0.135 0.000 1.062 62 V CA 2.378 64.527 62.300 -0.251 0.000 1.038 62 V CB -1.111 30.471 31.823 -0.401 0.000 0.646 62 V HN 0.691 nan 8.190 nan 0.000 0.447 63 S N 2.379 118.017 115.700 -0.103 0.000 2.390 63 S HA -0.362 4.108 4.470 0.000 0.000 0.234 63 S C 2.109 176.645 174.600 -0.107 0.000 1.063 63 S CA 3.432 61.588 58.200 -0.073 0.000 1.108 63 S CB -1.079 62.097 63.200 -0.040 0.000 0.975 63 S HN 1.099 nan 8.310 nan 0.000 0.442 64 S N 1.678 117.276 115.700 -0.170 0.000 2.414 64 S HA 0.314 4.784 4.470 0.000 0.000 0.227 64 S C 2.172 176.358 174.600 -0.690 0.000 1.022 64 S CA 0.811 58.818 58.200 -0.322 0.000 0.958 64 S CB -0.921 62.102 63.200 -0.295 0.000 0.797 64 S HN 0.870 nan 8.310 nan 0.000 0.493 65 A N 1.939 124.362 122.820 -0.662 0.000 2.015 65 A HA -0.008 4.312 4.320 0.000 0.000 0.219 65 A C 2.296 179.726 177.584 -0.257 0.000 1.163 65 A CA 1.836 53.558 52.037 -0.525 0.000 0.646 65 A CB -1.399 17.575 19.000 -0.043 0.000 0.806 65 A HN 0.547 nan 8.150 nan 0.000 0.448 66 T N 0.742 115.237 114.554 -0.099 0.000 2.737 66 T HA -0.119 4.231 4.350 0.000 0.000 0.265 66 T C 1.779 176.381 174.700 -0.162 0.000 1.038 66 T CA 1.593 63.682 62.100 -0.018 0.000 1.144 66 T CB -0.414 68.499 68.868 0.075 0.000 0.866 66 T HN 0.524 nan 8.240 nan 0.000 0.434 67 N N 1.525 120.118 118.700 -0.179 0.000 2.166 67 N HA 0.052 4.792 4.740 0.000 0.000 0.186 67 N C 2.029 177.244 175.510 -0.491 0.000 1.019 67 N CA 1.139 54.101 53.050 -0.145 0.000 0.856 67 N CB -0.658 37.884 38.487 0.092 0.000 0.993 67 N HN 0.426 nan 8.380 nan 0.000 0.426 68 A N 1.255 123.572 122.820 -0.839 0.000 1.849 68 A HA -0.154 4.166 4.320 0.000 0.000 0.217 68 A C 2.230 179.534 177.584 -0.466 0.000 1.202 68 A CA 1.421 52.854 52.037 -1.007 0.000 0.629 68 A CB -1.132 17.530 19.000 -0.563 0.000 0.834 68 A HN 0.337 nan 8.150 nan 0.000 0.447 69 L N -1.093 119.909 121.223 -0.368 0.000 2.127 69 L HA -0.192 4.148 4.340 0.000 0.000 0.211 69 L C 2.708 179.450 176.870 -0.214 0.000 1.089 69 L CA 1.535 56.193 54.840 -0.304 0.000 0.757 69 L CB -0.199 41.559 42.059 -0.500 0.000 0.899 69 L HN 0.373 nan 8.230 nan 0.000 0.434 70 R N -1.515 118.868 120.500 -0.195 0.000 2.119 70 R HA -0.032 4.308 4.340 0.000 0.000 0.222 70 R C 2.217 178.480 176.300 -0.062 0.000 1.088 70 R CA 1.366 57.404 56.100 -0.103 0.000 0.984 70 R CB 0.000 30.262 30.300 -0.065 0.000 0.884 70 R HN 0.322 nan 8.270 nan 0.000 0.447 71 S N -0.285 115.362 115.700 -0.089 0.000 2.460 71 S HA 0.123 4.593 4.470 0.000 0.000 0.226 71 S C 1.347 175.940 174.600 -0.013 0.000 1.057 71 S CA 0.495 58.700 58.200 0.008 0.000 0.948 71 S CB 0.398 63.713 63.200 0.193 0.000 0.822 71 S HN 0.113 nan 8.310 nan 0.000 0.512 72 M N 1.471 121.002 119.600 -0.115 0.000 2.453 72 M HA 0.306 4.786 4.480 0.000 0.000 0.239 72 M C 0.274 176.604 176.300 0.051 0.000 1.151 72 M CA 0.058 55.299 55.300 -0.098 0.000 0.989 72 M CB -1.180 31.202 32.600 -0.362 0.000 1.548 72 M HN 0.146 nan 8.290 nan 0.000 0.479 73 Q N 1.418 121.231 119.800 0.021 0.000 2.271 73 Q HA 0.374 4.714 4.340 0.000 0.000 0.273 73 Q C 1.129 177.168 176.000 0.064 0.000 1.051 73 Q CA 1.417 57.234 55.803 0.023 0.000 0.901 73 Q CB 0.087 28.816 28.738 -0.015 0.000 1.174 73 Q HN 0.694 nan 8.270 nan 0.000 0.385 74 G N 3.937 112.779 108.800 0.070 0.000 2.155 74 G HA2 -0.335 3.625 3.960 0.000 0.000 0.257 74 G HA3 -0.335 3.625 3.960 0.000 0.000 0.257 74 G C -0.144 174.813 174.900 0.096 0.000 0.983 74 G CA 0.141 45.281 45.100 0.068 0.000 0.676 74 G HN 0.672 nan 8.290 nan 0.000 0.528 75 F N 2.516 122.465 119.950 -0.002 0.000 2.519 75 F HA 0.479 5.006 4.527 0.000 0.000 0.375 75 F C -1.499 174.335 175.800 0.058 0.000 1.084 75 F CA -1.935 56.063 58.000 -0.004 0.000 1.147 75 F CB 0.727 39.684 39.000 -0.071 0.000 1.088 75 F HN -0.031 nan 8.300 nan 0.000 0.555 76 P HA 0.012 nan 4.420 nan 0.000 0.263 76 P C -1.285 175.939 177.300 -0.125 0.000 1.195 76 P CA 0.541 63.488 63.100 -0.254 0.000 0.762 76 P CB 0.156 31.671 31.700 -0.309 0.000 0.799 77 F N 5.099 125.003 119.950 -0.077 0.000 2.787 77 F HA 0.276 4.803 4.527 0.000 0.000 0.340 77 F C -0.866 174.989 175.800 0.091 0.000 1.232 77 F CA -0.671 57.338 58.000 0.015 0.000 1.051 77 F CB 0.622 39.755 39.000 0.222 0.000 1.330 77 F HN 0.266 nan 8.300 nan 0.000 0.522 78 Y N 5.513 125.605 120.300 -0.347 0.000 3.168 78 Y HA -0.274 4.276 4.550 0.000 0.000 0.207 78 Y C 0.871 176.705 175.900 -0.111 0.000 1.280 78 Y CA 1.195 59.136 58.100 -0.265 0.000 1.235 78 Y CB -1.608 36.654 38.460 -0.330 0.000 1.370 78 Y HN 0.752 nan 8.280 nan 0.000 0.537 79 D N -2.120 118.281 120.400 0.001 0.000 3.077 79 D HA -0.224 4.416 4.640 0.000 0.000 0.217 79 D C -0.006 176.311 176.300 0.028 0.000 1.162 79 D CA 1.537 55.539 54.000 0.005 0.000 0.943 79 D CB -0.645 40.162 40.800 0.011 0.000 1.122 79 D HN 0.604 nan 8.370 nan 0.000 0.413 80 K N 0.317 120.757 120.400 0.066 0.000 2.468 80 K HA 0.377 4.697 4.320 0.000 0.000 0.252 80 K C -2.789 173.875 176.600 0.107 0.000 0.932 80 K CA -1.608 54.727 56.287 0.079 0.000 0.794 80 K CB 3.133 35.690 32.500 0.095 0.000 1.241 80 K HN -0.205 nan 8.250 nan 0.000 0.428 81 P HA 0.118 nan 4.420 nan 0.000 0.280 81 P C -0.483 176.877 177.300 0.099 0.000 1.300 81 P CA -0.218 62.923 63.100 0.070 0.000 0.785 81 P CB 0.467 32.185 31.700 0.030 0.000 0.874 82 M N 3.114 122.806 119.600 0.154 0.000 2.248 82 M HA 0.025 4.505 4.480 0.000 0.000 0.343 82 M C 1.140 177.471 176.300 0.052 0.000 1.243 82 M CA 0.950 56.323 55.300 0.122 0.000 1.025 82 M CB 0.219 32.906 32.600 0.145 0.000 1.759 82 M HN 0.245 nan 8.290 nan 0.000 0.452 83 R N 3.498 123.996 120.500 -0.003 0.000 2.474 83 R HA 0.716 5.056 4.340 0.000 0.000 0.295 83 R C -1.313 174.931 176.300 -0.093 0.000 0.980 83 R CA -0.443 55.637 56.100 -0.035 0.000 0.934 83 R CB 0.887 31.167 30.300 -0.033 0.000 1.101 83 R HN 0.688 nan 8.270 nan 0.000 0.469 84 I N 3.021 123.541 120.570 -0.083 0.000 2.533 84 I HA 0.327 4.497 4.170 0.000 0.000 0.290 84 I C -0.501 175.549 176.117 -0.112 0.000 1.056 84 I CA -0.845 60.377 61.300 -0.130 0.000 1.057 84 I CB 2.260 40.181 38.000 -0.131 0.000 1.240 84 I HN 0.547 nan 8.210 nan 0.000 0.423 85 Q N 3.167 122.917 119.800 -0.084 0.000 2.668 85 Q HA 0.529 4.869 4.340 0.000 0.000 0.298 85 Q C -1.646 174.293 176.000 -0.102 0.000 1.071 85 Q CA -1.007 54.762 55.803 -0.056 0.000 0.789 85 Q CB 2.566 31.365 28.738 0.102 0.000 1.497 85 Q HN 0.373 nan 8.270 nan 0.000 0.460 86 Y N 0.517 120.837 120.300 0.033 0.000 2.309 86 Y HA 0.389 4.939 4.550 0.000 0.000 0.327 86 Y C 0.461 176.400 175.900 0.065 0.000 1.172 86 Y CA -0.405 57.717 58.100 0.037 0.000 1.280 86 Y CB 0.836 39.307 38.460 0.017 0.000 1.234 86 Y HN 0.641 nan 8.280 nan 0.000 0.512 87 A N 2.528 125.524 122.820 0.293 0.000 2.483 87 A HA 0.407 4.727 4.320 0.000 0.000 0.238 87 A C 1.360 179.041 177.584 0.162 0.000 1.070 87 A CA 0.214 52.393 52.037 0.238 0.000 0.770 87 A CB -0.001 19.192 19.000 0.321 0.000 1.008 87 A HN 0.980 nan 8.150 nan 0.000 0.497 88 K N 1.069 121.529 120.400 0.099 0.000 2.021 88 K HA 0.166 4.486 4.320 0.000 0.000 0.205 88 K C 1.108 177.738 176.600 0.049 0.000 1.047 88 K CA 1.987 58.305 56.287 0.052 0.000 0.943 88 K CB -0.989 31.517 32.500 0.010 0.000 0.725 88 K HN 1.380 nan 8.250 nan 0.000 0.439 89 T N -1.500 113.085 114.554 0.053 0.000 2.942 89 T HA 0.480 4.830 4.350 0.000 0.000 0.289 89 T C -0.952 173.780 174.700 0.054 0.000 1.044 89 T CA -0.831 61.292 62.100 0.038 0.000 1.023 89 T CB 1.438 70.314 68.868 0.013 0.000 1.123 89 T HN 0.191 nan 8.240 nan 0.000 0.512 90 D N 1.874 122.296 120.400 0.036 0.000 2.455 90 D HA 0.212 4.852 4.640 0.000 0.000 0.241 90 D C 0.216 176.515 176.300 -0.003 0.000 1.138 90 D CA 0.282 54.299 54.000 0.029 0.000 0.877 90 D CB 0.717 41.513 40.800 -0.006 0.000 1.187 90 D HN 0.540 nan 8.370 nan 0.000 0.451 91 S N 1.511 117.209 115.700 -0.003 0.000 2.549 91 S HA -0.037 4.433 4.470 0.000 0.000 0.286 91 S C 1.123 175.687 174.600 -0.060 0.000 1.314 91 S CA -0.642 57.530 58.200 -0.047 0.000 1.062 91 S CB 0.717 63.897 63.200 -0.033 0.000 0.865 91 S HN 0.472 nan 8.310 nan 0.000 0.498 92 D N 2.354 122.715 120.400 -0.065 0.000 2.310 92 D HA -0.136 4.504 4.640 0.000 0.000 0.212 92 D C 1.204 177.470 176.300 -0.057 0.000 0.965 92 D CA 0.534 54.500 54.000 -0.057 0.000 0.879 92 D CB -0.249 40.519 40.800 -0.052 0.000 0.921 92 D HN 0.587 nan 8.370 nan 0.000 0.510 93 I N -0.435 120.100 120.570 -0.058 0.000 2.830 93 I HA -0.131 4.039 4.170 0.000 0.000 0.263 93 I C 1.361 177.436 176.117 -0.071 0.000 1.230 93 I CA 0.629 61.897 61.300 -0.053 0.000 1.480 93 I CB 0.128 38.103 38.000 -0.042 0.000 1.095 93 I HN -0.028 nan 8.210 nan 0.000 0.455 94 I N 0.263 120.771 120.570 -0.103 0.000 3.081 94 I HA 0.011 4.181 4.170 0.000 0.000 0.274 94 I C 2.620 178.643 176.117 -0.157 0.000 1.178 94 I CA 1.073 62.261 61.300 -0.186 0.000 1.460 94 I CB -1.143 36.652 38.000 -0.342 0.000 1.137 94 I HN 0.182 nan 8.210 nan 0.000 0.443 95 A N 1.521 124.278 122.820 -0.104 0.000 1.898 95 A HA -0.123 4.197 4.320 0.000 0.000 0.216 95 A C 1.955 179.507 177.584 -0.053 0.000 1.181 95 A CA 1.587 53.582 52.037 -0.069 0.000 0.620 95 A CB -0.933 18.038 19.000 -0.049 0.000 0.819 95 A HN 0.367 nan 8.150 nan 0.000 0.442 96 K N 0.000 120.370 120.400 -0.050 0.000 2.780 96 K HA 0.000 4.320 4.320 0.000 0.000 0.191 96 K CA 0.000 56.265 56.287 -0.037 0.000 0.838 96 K CB 0.000 32.479 32.500 -0.034 0.000 1.064 96 K HN 0.000 nan 8.250 nan 0.000 0.543