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 2h1x_1_C DATA FIRST_RESID 7 DATA SEQUENCE SPLSTHVLNI AQGVPGANMT IVLHRLDPVS SAWNILTTGI TNDDGRCPGL DATA SEQUENCE ITKENFIAGV YKMRFETGKY WDALGETCFY PYVEIVFTIT NTSQHYHVPL DATA SEQUENCE LLSRFSYSTY RGS 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 S HA 0.000 nan 4.470 nan 0.000 0.327 7 S C 0.000 174.553 174.600 -0.078 0.000 1.055 7 S CA 0.000 58.275 58.200 0.125 0.000 1.107 7 S CB 0.000 63.237 63.200 0.062 0.000 0.593 8 P HA 0.310 nan 4.420 nan 0.000 0.257 8 P C -0.110 176.701 177.300 -0.815 0.000 1.281 8 P CA -0.062 62.817 63.100 -0.369 0.000 0.826 8 P CB 0.066 31.513 31.700 -0.422 0.000 1.237 9 L N 0.683 121.512 121.223 -0.657 0.000 2.349 9 L HA 0.490 4.830 4.340 0.001 0.000 0.278 9 L C -0.130 176.592 176.870 -0.248 0.000 0.996 9 L CA -0.298 54.237 54.840 -0.509 0.000 0.825 9 L CB 1.847 43.656 42.059 -0.416 0.000 1.243 9 L HN -0.114 nan 8.230 nan 0.000 0.412 10 S N 1.998 117.608 115.700 -0.151 0.000 2.671 10 S HA 0.880 5.350 4.470 0.001 0.000 0.299 10 S C -0.441 174.147 174.600 -0.019 0.000 1.116 10 S CA -0.599 57.639 58.200 0.062 0.000 0.912 10 S CB 2.054 65.460 63.200 0.344 0.000 1.130 10 S HN 0.625 nan 8.310 nan 0.000 0.501 11 T N -0.619 113.935 114.554 0.000 0.000 2.838 11 T HA 0.567 4.917 4.350 0.001 0.000 0.292 11 T C -2.035 172.702 174.700 0.061 0.000 1.113 11 T CA -0.516 61.525 62.100 -0.098 0.000 1.008 11 T CB 1.403 70.297 68.868 0.044 0.000 1.259 11 T HN 0.860 nan 8.240 nan 0.000 0.520 12 H N 0.596 119.599 119.070 -0.112 0.000 3.179 12 H HA 0.532 5.088 4.556 0.000 0.000 0.331 12 H C -1.836 173.459 175.328 -0.054 0.000 1.013 12 H CA -0.636 55.415 56.048 0.004 0.000 1.430 12 H CB 1.176 31.021 29.762 0.138 0.000 1.895 12 H HN 0.379 nan 8.280 nan 0.000 0.468 13 V N 7.045 126.981 119.914 0.035 0.000 2.370 13 V HA 0.289 4.409 4.120 0.001 0.000 0.279 13 V C -0.239 175.711 176.094 -0.241 0.000 1.029 13 V CA -0.498 61.704 62.300 -0.162 0.000 0.870 13 V CB 1.234 32.968 31.823 -0.148 0.000 0.984 13 V HN 0.476 nan 8.190 nan 0.000 0.451 14 L N 4.602 125.656 121.223 -0.282 0.000 2.319 14 L HA 0.493 4.833 4.340 0.001 0.000 0.281 14 L C 0.287 177.092 176.870 -0.109 0.000 1.005 14 L CA -0.292 54.417 54.840 -0.218 0.000 0.828 14 L CB 1.544 43.453 42.059 -0.250 0.000 1.227 14 L HN 0.492 nan 8.230 nan 0.000 0.415 15 N N 4.206 122.875 118.700 -0.052 0.000 2.448 15 N HA 0.112 4.853 4.740 0.001 0.000 0.250 15 N C 0.846 176.420 175.510 0.107 0.000 1.136 15 N CA -0.133 52.951 53.050 0.055 0.000 0.953 15 N CB 0.704 39.235 38.487 0.072 0.000 1.251 15 N HN 0.711 nan 8.380 nan 0.000 0.502 16 I N 0.564 121.209 120.570 0.125 0.000 3.428 16 I HA 0.118 4.288 4.170 0.001 0.000 0.286 16 I C 1.571 177.774 176.117 0.143 0.000 1.287 16 I CA 0.242 61.606 61.300 0.107 0.000 1.396 16 I CB 0.019 38.070 38.000 0.085 0.000 1.062 16 I HN 0.263 nan 8.210 nan 0.000 0.471 17 A N 1.103 124.056 122.820 0.222 0.000 1.968 17 A HA -0.058 4.262 4.320 0.001 0.000 0.217 17 A C 2.246 179.945 177.584 0.193 0.000 1.169 17 A CA 1.267 53.441 52.037 0.229 0.000 0.638 17 A CB -0.295 18.914 19.000 0.347 0.000 0.812 17 A HN 0.630 nan 8.150 nan 0.000 0.446 18 Q N -2.373 117.542 119.800 0.192 0.000 2.280 18 Q HA 0.290 4.631 4.340 0.001 0.000 0.228 18 Q C 0.790 176.847 176.000 0.096 0.000 0.857 18 Q CA 0.298 56.186 55.803 0.142 0.000 0.939 18 Q CB 0.786 29.612 28.738 0.147 0.000 1.114 18 Q HN 0.815 nan 8.270 nan 0.000 0.514 19 G N 1.631 110.484 108.800 0.088 0.000 2.182 19 G HA2 -0.230 3.730 3.960 0.001 0.000 0.248 19 G HA3 -0.230 3.730 3.960 0.001 0.000 0.248 19 G C 0.010 174.943 174.900 0.054 0.000 1.042 19 G CA 0.406 45.544 45.100 0.063 0.000 0.775 19 G HN 0.380 nan 8.290 nan 0.000 0.501 20 V N -3.866 116.081 119.914 0.055 0.000 3.007 20 V HA 0.937 5.057 4.120 0.001 0.000 0.311 20 V C -2.300 173.817 176.094 0.039 0.000 1.120 20 V CA -2.682 59.648 62.300 0.050 0.000 0.980 20 V CB 2.234 34.087 31.823 0.051 0.000 1.033 20 V HN 0.078 nan 8.190 nan 0.000 0.429 21 P HA 0.144 nan 4.420 nan 0.000 0.265 21 P C 0.391 177.709 177.300 0.030 0.000 1.187 21 P CA 0.667 63.797 63.100 0.051 0.000 0.766 21 P CB 0.427 32.202 31.700 0.124 0.000 0.820 22 G N 2.013 110.788 108.800 -0.042 0.000 2.508 22 G HA2 0.409 4.369 3.960 0.001 0.000 0.301 22 G HA3 0.409 4.369 3.960 0.001 0.000 0.301 22 G C 0.262 175.166 174.900 0.006 0.000 0.965 22 G CA -0.180 44.848 45.100 -0.120 0.000 1.339 22 G HN 0.679 nan 8.290 nan 0.000 0.455 23 A N 3.070 125.981 122.820 0.152 0.000 2.354 23 A HA 0.565 4.885 4.320 0.001 0.000 0.269 23 A C 1.002 178.684 177.584 0.162 0.000 1.109 23 A CA -0.408 51.701 52.037 0.121 0.000 0.800 23 A CB 0.060 19.108 19.000 0.080 0.000 1.045 23 A HN 0.904 nan 8.150 nan 0.000 0.489 24 N N -1.213 117.544 118.700 0.095 0.000 2.747 24 N HA -0.155 4.586 4.740 0.001 0.000 0.249 24 N C -0.299 175.286 175.510 0.125 0.000 1.107 24 N CA 1.230 54.331 53.050 0.085 0.000 0.707 24 N CB -1.280 37.243 38.487 0.059 0.000 1.054 24 N HN 0.807 nan 8.380 nan 0.000 0.555 25 M N 0.784 120.450 119.600 0.110 0.000 2.144 25 M HA 0.183 4.664 4.480 0.001 0.000 0.356 25 M C -0.241 176.085 176.300 0.044 0.000 1.217 25 M CA -0.156 55.198 55.300 0.090 0.000 1.087 25 M CB 0.644 33.212 32.600 -0.053 0.000 1.609 25 M HN 0.059 nan 8.290 nan 0.000 0.467 26 T N 6.485 121.065 114.554 0.043 0.000 2.888 26 T HA 0.380 4.730 4.350 0.001 0.000 0.301 26 T C -0.179 174.495 174.700 -0.043 0.000 1.001 26 T CA 0.195 62.295 62.100 -0.001 0.000 1.147 26 T CB -0.068 68.802 68.868 0.004 0.000 0.931 26 T HN 0.527 nan 8.240 nan 0.000 0.541 27 I N 2.996 123.499 120.570 -0.110 0.000 2.533 27 I HA 0.453 4.624 4.170 0.001 0.000 0.290 27 I C -0.765 175.222 176.117 -0.217 0.000 1.056 27 I CA -1.082 60.069 61.300 -0.248 0.000 1.057 27 I CB 2.245 40.053 38.000 -0.319 0.000 1.240 27 I HN 0.270 nan 8.210 nan 0.000 0.423 28 V N 6.278 126.049 119.914 -0.239 0.000 2.487 28 V HA 0.363 4.484 4.120 0.001 0.000 0.298 28 V C -0.445 175.489 176.094 -0.267 0.000 1.028 28 V CA -0.684 61.470 62.300 -0.243 0.000 0.860 28 V CB 2.071 33.760 31.823 -0.223 0.000 0.991 28 V HN 0.429 nan 8.190 nan 0.000 0.427 29 L N 5.279 126.350 121.223 -0.253 0.000 2.292 29 L HA 0.630 4.971 4.340 0.001 0.000 0.284 29 L C -0.421 176.301 176.870 -0.246 0.000 1.065 29 L CA 0.552 55.317 54.840 -0.125 0.000 0.806 29 L CB 0.597 42.655 42.059 -0.001 0.000 1.175 29 L HN 0.702 nan 8.230 nan 0.000 0.431 30 H N 3.541 122.646 119.070 0.057 0.000 2.731 30 H HA 0.729 5.286 4.556 0.001 0.000 0.368 30 H C -0.820 174.616 175.328 0.181 0.000 1.168 30 H CA -0.842 55.276 56.048 0.117 0.000 1.181 30 H CB 1.524 31.339 29.762 0.090 0.000 1.743 30 H HN 0.545 nan 8.280 nan 0.000 0.547 31 R N 1.629 122.269 120.500 0.234 0.000 2.686 31 R HA 0.384 4.724 4.340 0.001 0.000 0.283 31 R C -1.595 174.561 176.300 -0.240 0.000 0.978 31 R CA -1.168 54.844 56.100 -0.148 0.000 0.897 31 R CB 1.651 31.691 30.300 -0.433 0.000 1.192 31 R HN 0.489 nan 8.270 nan 0.000 0.457 32 L N 3.549 124.345 121.223 -0.712 0.000 2.290 32 L HA 0.233 4.574 4.340 0.001 0.000 0.284 32 L C -0.338 176.193 176.870 -0.566 0.000 1.078 32 L CA 0.187 54.417 54.840 -1.016 0.000 0.815 32 L CB 1.085 42.301 42.059 -1.404 0.000 1.162 32 L HN 0.558 nan 8.230 nan 0.000 0.435 33 D N 7.557 127.700 120.400 -0.428 0.000 2.339 33 D HA 0.153 4.793 4.640 0.001 0.000 0.256 33 D C -2.331 173.811 176.300 -0.264 0.000 1.214 33 D CA -1.290 52.543 54.000 -0.278 0.000 0.877 33 D CB 1.142 41.827 40.800 -0.193 0.000 1.111 33 D HN 0.356 nan 8.370 nan 0.000 0.478 34 P HA -0.062 nan 4.420 nan 0.000 0.269 34 P C 0.932 178.148 177.300 -0.141 0.000 1.215 34 P CA -0.245 62.746 63.100 -0.181 0.000 0.780 34 P CB 1.788 33.400 31.700 -0.147 0.000 0.898 35 V N 0.044 119.885 119.914 -0.121 0.000 0.597 35 V HA -0.268 3.853 4.120 0.001 0.000 0.092 35 V C 0.759 176.796 176.094 -0.097 0.000 1.770 35 V CA 2.574 64.818 62.300 -0.093 0.000 3.378 35 V CB -2.095 29.681 31.823 -0.077 0.000 0.663 35 V HN 0.878 nan 8.190 nan 0.000 0.683 36 S N 1.297 116.934 115.700 -0.105 0.000 2.603 36 S HA 0.478 4.948 4.470 0.001 0.000 0.268 36 S C 0.888 175.403 174.600 -0.142 0.000 1.317 36 S CA 0.357 58.496 58.200 -0.102 0.000 1.012 36 S CB 1.398 64.545 63.200 -0.088 0.000 0.926 36 S HN 2.011 nan 8.310 nan 0.000 0.539 37 S N -0.545 115.084 115.700 -0.118 0.000 2.710 37 S HA 0.357 4.827 4.470 0.001 0.000 0.224 37 S C 0.457 174.945 174.600 -0.187 0.000 0.948 37 S CA -0.395 57.719 58.200 -0.144 0.000 0.949 37 S CB -0.830 62.332 63.200 -0.064 0.000 0.778 37 S HN 0.993 nan 8.310 nan 0.000 0.498 38 A N 1.246 123.949 122.820 -0.194 0.000 2.302 38 A HA 0.555 4.875 4.320 0.001 0.000 0.295 38 A C -0.532 176.930 177.584 -0.204 0.000 1.235 38 A CA -0.764 51.197 52.037 -0.127 0.000 0.876 38 A CB -0.101 18.855 19.000 -0.074 0.000 1.133 38 A HN 0.674 nan 8.150 nan 0.000 0.533 39 W N 2.485 123.747 121.300 -0.063 0.000 2.315 39 W HA 0.431 5.091 4.660 0.001 0.000 0.316 39 W C 0.175 176.686 176.519 -0.012 0.000 1.211 39 W CA 0.016 57.326 57.345 -0.059 0.000 1.201 39 W CB 1.033 30.432 29.460 -0.102 0.000 1.184 39 W HN 0.617 nan 8.180 nan 0.000 0.544 40 N N 2.527 121.387 118.700 0.266 0.000 2.284 40 N HA 0.428 5.168 4.740 0.001 0.000 0.289 40 N C -0.979 174.648 175.510 0.195 0.000 1.179 40 N CA -0.862 52.303 53.050 0.192 0.000 0.774 40 N CB 1.985 40.515 38.487 0.072 0.000 1.548 40 N HN 0.190 nan 8.380 nan 0.000 0.473 41 I N 1.775 122.403 120.570 0.098 0.000 2.648 41 I HA -0.095 4.075 4.170 0.001 0.000 0.284 41 I C 1.091 177.167 176.117 -0.069 0.000 1.153 41 I CA -0.040 61.200 61.300 -0.100 0.000 1.426 41 I CB 0.568 38.496 38.000 -0.120 0.000 1.381 41 I HN 0.369 nan 8.210 nan 0.000 0.571 42 L N 4.215 125.377 121.223 -0.103 0.000 2.349 42 L HA 0.230 4.570 4.340 0.001 0.000 0.200 42 L C 0.810 177.649 176.870 -0.051 0.000 1.064 42 L CA 1.368 56.189 54.840 -0.032 0.000 0.821 42 L CB 0.123 42.203 42.059 0.036 0.000 1.027 42 L HN 0.652 nan 8.230 nan 0.000 0.476 43 T N -1.135 113.360 114.554 -0.098 0.000 3.041 43 T HA 0.479 4.829 4.350 0.001 0.000 0.321 43 T C -0.943 173.677 174.700 -0.135 0.000 1.184 43 T CA -0.426 61.621 62.100 -0.087 0.000 1.050 43 T CB 1.120 69.957 68.868 -0.052 0.000 1.159 43 T HN 0.192 nan 8.240 nan 0.000 0.469 44 T N 1.075 115.564 114.554 -0.108 0.000 2.823 44 T HA 0.866 5.217 4.350 0.001 0.000 0.279 44 T C 0.258 174.910 174.700 -0.080 0.000 0.998 44 T CA -0.433 61.600 62.100 -0.111 0.000 0.994 44 T CB 1.614 70.426 68.868 -0.093 0.000 0.960 44 T HN 0.830 nan 8.240 nan 0.000 0.448 45 G N 1.546 110.296 108.800 -0.084 0.000 2.866 45 G HA2 0.762 4.722 3.960 0.001 0.000 0.289 45 G HA3 0.762 4.722 3.960 0.001 0.000 0.289 45 G C -1.535 173.335 174.900 -0.049 0.000 1.396 45 G CA -1.168 43.896 45.100 -0.060 0.000 0.848 45 G HN 0.919 nan 8.290 nan 0.000 0.515 46 I N 0.624 121.177 120.570 -0.029 0.000 2.656 46 I HA 0.309 4.480 4.170 0.001 0.000 0.292 46 I C 0.233 176.350 176.117 0.000 0.000 1.144 46 I CA -0.936 60.358 61.300 -0.011 0.000 1.038 46 I CB 2.515 40.515 38.000 -0.000 0.000 1.244 46 I HN 0.657 nan 8.210 nan 0.000 0.420 47 T N 0.941 115.503 114.554 0.015 0.000 2.918 47 T HA 0.232 4.582 4.350 0.001 0.000 0.302 47 T C 0.077 174.795 174.700 0.030 0.000 1.045 47 T CA -0.696 61.420 62.100 0.027 0.000 1.114 47 T CB 0.742 69.633 68.868 0.038 0.000 0.965 47 T HN 0.685 nan 8.240 nan 0.000 0.540 48 N N 1.472 120.189 118.700 0.028 0.000 2.443 48 N HA 0.192 4.932 4.740 0.001 0.000 0.294 48 N C 0.424 175.956 175.510 0.036 0.000 1.289 48 N CA -0.640 52.425 53.050 0.025 0.000 0.966 48 N CB -0.275 38.220 38.487 0.013 0.000 1.122 48 N HN 0.544 nan 8.380 nan 0.000 0.569 49 D N -1.496 118.922 120.400 0.029 0.000 2.182 49 D HA -0.111 4.529 4.640 0.001 0.000 0.201 49 D C 0.205 176.534 176.300 0.049 0.000 0.986 49 D CA 1.162 55.183 54.000 0.035 0.000 0.847 49 D CB -0.116 40.699 40.800 0.025 0.000 0.942 49 D HN 0.513 nan 8.370 nan 0.000 0.467 50 D N -1.251 119.177 120.400 0.046 0.000 2.325 50 D HA 0.132 4.772 4.640 0.001 0.000 0.225 50 D C 1.107 177.486 176.300 0.132 0.000 1.096 50 D CA 0.351 54.392 54.000 0.068 0.000 0.844 50 D CB 0.135 40.943 40.800 0.014 0.000 0.925 50 D HN 0.235 nan 8.370 nan 0.000 0.513 51 G N 1.446 110.318 108.800 0.120 0.000 2.153 51 G HA2 -0.320 3.640 3.960 0.001 0.000 0.252 51 G HA3 -0.320 3.640 3.960 0.001 0.000 0.252 51 G C 0.444 175.460 174.900 0.193 0.000 0.994 51 G CA 0.134 45.331 45.100 0.161 0.000 0.698 51 G HN 0.337 nan 8.290 nan 0.000 0.521 52 R N -1.421 119.135 120.500 0.094 0.000 2.758 52 R HA 0.711 5.052 4.340 0.001 0.000 0.265 52 R C -0.567 175.754 176.300 0.035 0.000 1.016 52 R CA -0.271 55.861 56.100 0.054 0.000 1.040 52 R CB 1.856 32.138 30.300 -0.030 0.000 1.152 52 R HN 0.347 nan 8.270 nan 0.000 0.503 53 C N 3.364 122.681 119.300 0.028 0.000 3.123 53 C HA 0.400 4.861 4.460 0.001 0.000 0.284 53 C C -2.353 172.637 174.990 -0.000 0.000 1.076 53 C CA -1.769 57.253 59.018 0.006 0.000 1.416 53 C CB 0.070 27.804 27.740 -0.010 0.000 1.841 53 C HN 0.621 nan 8.230 nan 0.000 0.501 54 P HA 0.380 nan 4.420 nan 0.000 0.274 54 P C 0.749 178.042 177.300 -0.011 0.000 1.246 54 P CA 1.151 64.250 63.100 -0.002 0.000 0.795 54 P CB 0.678 32.375 31.700 -0.005 0.000 1.006 55 G N 0.256 109.049 108.800 -0.012 0.000 2.143 55 G HA2 -0.270 3.691 3.960 0.001 0.000 0.248 55 G HA3 -0.270 3.691 3.960 0.001 0.000 0.248 55 G C 0.818 175.703 174.900 -0.026 0.000 0.991 55 G CA 0.288 45.377 45.100 -0.017 0.000 0.689 55 G HN 0.473 nan 8.290 nan 0.000 0.522 56 L N -1.075 120.125 121.223 -0.037 0.000 2.042 56 L HA 0.216 4.556 4.340 0.001 0.000 0.210 56 L C 1.593 178.445 176.870 -0.031 0.000 1.076 56 L CA 1.807 56.620 54.840 -0.044 0.000 0.749 56 L CB -0.073 41.950 42.059 -0.060 0.000 0.893 56 L HN 0.559 nan 8.230 nan 0.000 0.432 57 I N -1.727 118.814 120.570 -0.049 0.000 2.918 57 I HA 0.157 4.327 4.170 0.001 0.000 0.301 57 I C -0.180 175.926 176.117 -0.018 0.000 1.312 57 I CA -0.641 60.651 61.300 -0.014 0.000 1.007 57 I CB 2.460 40.462 38.000 0.002 0.000 1.281 57 I HN -0.086 nan 8.210 nan 0.000 0.440 58 T N 1.770 116.343 114.554 0.033 0.000 2.909 58 T HA 0.268 4.618 4.350 0.001 0.000 0.289 58 T C 0.824 175.572 174.700 0.079 0.000 1.005 58 T CA -0.470 61.654 62.100 0.041 0.000 1.084 58 T CB 1.685 70.583 68.868 0.049 0.000 0.975 58 T HN 0.684 nan 8.240 nan 0.000 0.509 59 K N 1.348 121.793 120.400 0.074 0.000 2.103 59 K HA -0.137 4.184 4.320 0.001 0.000 0.207 59 K C 2.076 178.775 176.600 0.165 0.000 1.048 59 K CA 1.797 58.163 56.287 0.133 0.000 0.930 59 K CB -0.512 32.048 32.500 0.102 0.000 0.716 59 K HN 0.828 nan 8.250 nan 0.000 0.444 60 E N -0.482 119.785 120.200 0.112 0.000 2.118 60 E HA -0.177 4.173 4.350 0.001 0.000 0.195 60 E C 1.129 177.797 176.600 0.114 0.000 0.992 60 E CA 1.203 57.661 56.400 0.096 0.000 0.804 60 E CB -0.117 29.622 29.700 0.065 0.000 0.741 60 E HN 0.298 nan 8.360 nan 0.000 0.458 61 N N -0.336 118.448 118.700 0.140 0.000 2.280 61 N HA -0.060 4.680 4.740 0.001 0.000 0.192 61 N C -0.697 174.973 175.510 0.268 0.000 1.109 61 N CA -0.116 53.028 53.050 0.156 0.000 0.855 61 N CB 0.117 38.679 38.487 0.126 0.000 0.974 61 N HN -0.057 nan 8.380 nan 0.000 0.482 62 F N 3.191 123.193 119.950 0.086 0.000 2.515 62 F HA 0.310 4.838 4.527 0.001 0.000 0.353 62 F C 0.144 176.011 175.800 0.112 0.000 1.213 62 F CA -1.579 56.479 58.000 0.098 0.000 1.194 62 F CB -0.629 38.396 39.000 0.041 0.000 1.488 62 F HN -0.024 nan 8.300 nan 0.000 0.619 63 I N 1.476 122.061 120.570 0.025 0.000 2.822 63 I HA 0.799 4.969 4.170 0.001 0.000 0.312 63 I C 0.173 176.202 176.117 -0.146 0.000 1.011 63 I CA -1.380 59.869 61.300 -0.084 0.000 1.105 63 I CB 1.324 39.315 38.000 -0.015 0.000 1.291 63 I HN 0.392 nan 8.210 nan 0.000 0.474 64 A N 2.779 125.509 122.820 -0.151 0.000 2.540 64 A HA 0.603 4.923 4.320 0.001 0.000 0.239 64 A C 0.522 178.068 177.584 -0.064 0.000 1.061 64 A CA 0.835 52.802 52.037 -0.117 0.000 0.758 64 A CB -0.772 18.174 19.000 -0.090 0.000 0.991 64 A HN 1.483 nan 8.150 nan 0.000 0.502 65 G N -0.486 108.298 108.800 -0.026 0.000 2.333 65 G HA2 0.450 4.410 3.960 0.001 0.000 0.288 65 G HA3 0.450 4.410 3.960 0.001 0.000 0.288 65 G C -1.424 173.426 174.900 -0.083 0.000 1.286 65 G CA -0.125 44.905 45.100 -0.116 0.000 0.865 65 G HN 1.237 nan 8.290 nan 0.000 0.506 66 V N 0.813 120.579 119.914 -0.246 0.000 2.398 66 V HA 0.667 4.788 4.120 0.001 0.000 0.286 66 V C -0.817 175.107 176.094 -0.283 0.000 1.026 66 V CA -0.385 61.810 62.300 -0.176 0.000 0.868 66 V CB 0.752 32.474 31.823 -0.169 0.000 0.982 66 V HN 0.603 nan 8.190 nan 0.000 0.443 67 Y N 3.020 123.127 120.300 -0.323 0.000 2.549 67 Y HA 0.686 5.237 4.550 0.001 0.000 0.339 67 Y C 0.111 175.792 175.900 -0.365 0.000 1.053 67 Y CA -0.915 56.978 58.100 -0.345 0.000 1.105 67 Y CB 2.169 40.205 38.460 -0.706 0.000 1.258 67 Y HN 0.507 nan 8.280 nan 0.000 0.478 68 K N 2.387 122.812 120.400 0.041 0.000 2.535 68 K HA 0.542 4.862 4.320 0.001 0.000 0.250 68 K C -1.894 174.759 176.600 0.089 0.000 0.948 68 K CA -0.518 55.731 56.287 -0.063 0.000 0.796 68 K CB 1.231 33.411 32.500 -0.532 0.000 1.216 68 K HN 0.742 nan 8.250 nan 0.000 0.432 69 M N 4.127 123.818 119.600 0.153 0.000 2.149 69 M HA 0.359 4.839 4.480 0.001 0.000 0.342 69 M C -0.403 175.822 176.300 -0.125 0.000 1.068 69 M CA -0.702 54.590 55.300 -0.014 0.000 0.991 69 M CB 1.714 34.275 32.600 -0.065 0.000 1.596 69 M HN 0.494 nan 8.290 nan 0.000 0.439 70 R N 3.168 123.561 120.500 -0.177 0.000 2.294 70 R HA 0.556 4.896 4.340 0.001 0.000 0.319 70 R C -1.819 174.347 176.300 -0.224 0.000 0.984 70 R CA -0.256 55.785 56.100 -0.098 0.000 0.861 70 R CB 0.881 31.156 30.300 -0.042 0.000 1.104 70 R HN 0.499 nan 8.270 nan 0.000 0.451 71 F N 2.647 122.588 119.950 -0.016 0.000 2.411 71 F HA 0.260 4.787 4.527 0.001 0.000 0.352 71 F C 0.381 176.188 175.800 0.011 0.000 1.123 71 F CA -0.748 57.226 58.000 -0.043 0.000 1.044 71 F CB 1.829 40.758 39.000 -0.119 0.000 1.135 71 F HN 0.357 nan 8.300 nan 0.000 0.461 72 E N 2.467 122.766 120.200 0.164 0.000 1.972 72 E HA 0.039 4.390 4.350 0.001 0.000 0.292 72 E C 1.273 177.993 176.600 0.200 0.000 1.193 72 E CA 0.056 56.555 56.400 0.165 0.000 1.228 72 E CB 0.135 29.897 29.700 0.103 0.000 1.167 72 E HN 0.750 nan 8.360 nan 0.000 0.479 73 T N -2.126 112.562 114.554 0.223 0.000 2.777 73 T HA -0.108 4.243 4.350 0.001 0.000 0.266 73 T C 1.944 176.889 174.700 0.408 0.000 1.040 73 T CA 0.950 63.215 62.100 0.275 0.000 1.141 73 T CB -0.179 68.834 68.868 0.240 0.000 0.868 73 T HN 0.341 nan 8.240 nan 0.000 0.444 74 G N 2.023 111.008 108.800 0.308 0.000 2.446 74 G HA2 -0.209 3.751 3.960 0.001 0.000 0.217 74 G HA3 -0.209 3.751 3.960 0.001 0.000 0.217 74 G C 1.696 176.738 174.900 0.237 0.000 1.168 74 G CA 0.850 46.107 45.100 0.262 0.000 0.771 74 G HN 0.559 nan 8.290 nan 0.000 0.551 75 K N -0.800 119.717 120.400 0.194 0.000 2.097 75 K HA -0.042 4.279 4.320 0.001 0.000 0.205 75 K C 2.174 178.854 176.600 0.132 0.000 1.050 75 K CA 1.014 57.384 56.287 0.139 0.000 0.938 75 K CB -0.316 32.248 32.500 0.107 0.000 0.718 75 K HN 0.429 nan 8.250 nan 0.000 0.442 76 Y N 0.070 120.387 120.300 0.029 0.000 2.128 76 Y HA -0.277 4.273 4.550 0.000 0.000 0.284 76 Y C 1.711 177.533 175.900 -0.130 0.000 1.154 76 Y CA 1.575 59.619 58.100 -0.093 0.000 1.149 76 Y CB -0.346 38.000 38.460 -0.190 0.000 0.976 76 Y HN 0.082 nan 8.280 nan 0.000 0.505 77 W N 0.969 122.281 121.300 0.021 0.000 2.409 77 W HA -0.151 4.509 4.660 -0.000 0.000 0.299 77 W C 2.617 179.083 176.519 -0.088 0.000 1.203 77 W CA 1.281 58.580 57.345 -0.076 0.000 1.298 77 W CB -0.499 28.993 29.460 0.054 0.000 1.127 77 W HN 0.169 nan 8.180 nan 0.000 0.528 78 D N 0.611 121.125 120.400 0.190 0.000 2.116 78 D HA -0.222 4.418 4.640 0.001 0.000 0.193 78 D C 2.091 178.409 176.300 0.030 0.000 0.998 78 D CA 1.998 56.058 54.000 0.100 0.000 0.836 78 D CB -0.275 40.578 40.800 0.087 0.000 0.951 78 D HN 0.122 nan 8.370 nan 0.000 0.449 79 A N 0.447 123.249 122.820 -0.030 0.000 2.070 79 A HA -0.040 4.281 4.320 0.001 0.000 0.220 79 A C 2.457 179.973 177.584 -0.113 0.000 1.159 79 A CA 0.575 52.567 52.037 -0.075 0.000 0.656 79 A CB -0.513 18.425 19.000 -0.103 0.000 0.800 79 A HN 0.390 nan 8.150 nan 0.000 0.453 80 L N -1.204 119.924 121.223 -0.158 0.000 2.591 80 L HA 0.188 4.528 4.340 0.001 0.000 0.228 80 L C 1.608 178.488 176.870 0.017 0.000 1.133 80 L CA 0.482 55.250 54.840 -0.121 0.000 0.880 80 L CB -0.208 41.711 42.059 -0.235 0.000 1.033 80 L HN 0.567 nan 8.230 nan 0.000 0.450 81 G N 0.270 109.092 108.800 0.036 0.000 2.148 81 G HA2 -0.233 3.728 3.960 0.001 0.000 0.254 81 G HA3 -0.233 3.728 3.960 0.001 0.000 0.254 81 G C 0.041 174.995 174.900 0.090 0.000 0.981 81 G CA 0.018 45.151 45.100 0.056 0.000 0.670 81 G HN 0.475 nan 8.290 nan 0.000 0.528 82 E N -0.507 119.784 120.200 0.151 0.000 2.312 82 E HA 0.566 4.916 4.350 0.001 0.000 0.267 82 E C -0.386 176.284 176.600 0.117 0.000 0.894 82 E CA -0.573 55.910 56.400 0.139 0.000 0.773 82 E CB 1.900 31.712 29.700 0.187 0.000 1.241 82 E HN 0.073 nan 8.360 nan 0.000 0.432 83 T N -0.229 114.327 114.554 0.004 0.000 2.874 83 T HA 0.291 4.641 4.350 0.001 0.000 0.281 83 T C -0.746 173.810 174.700 -0.240 0.000 0.994 83 T CA -0.310 61.766 62.100 -0.040 0.000 1.015 83 T CB 0.796 69.645 68.868 -0.031 0.000 1.028 83 T HN 0.532 nan 8.240 nan 0.000 0.523 84 C N 3.829 123.002 119.300 -0.212 0.000 2.563 84 C HA 0.579 5.040 4.460 0.001 0.000 0.314 84 C C 1.364 176.145 174.990 -0.348 0.000 1.199 84 C CA -0.992 57.787 59.018 -0.399 0.000 1.564 84 C CB 0.042 27.750 27.740 -0.054 0.000 2.173 84 C HN 1.015 nan 8.230 nan 0.000 0.485 85 F N 2.945 122.412 119.950 -0.805 0.000 2.216 85 F HA 0.164 4.691 4.527 0.001 0.000 0.300 85 F C 0.147 175.573 175.800 -0.623 0.000 1.085 85 F CA 1.138 58.676 58.000 -0.769 0.000 1.326 85 F CB -0.172 38.198 39.000 -1.050 0.000 1.027 85 F HN 0.675 nan 8.300 nan 0.000 0.497 86 Y N 1.349 121.556 120.300 -0.156 0.000 2.342 86 Y HA 0.327 4.878 4.550 0.000 0.000 0.338 86 Y C -1.428 174.392 175.900 -0.134 0.000 0.965 86 Y CA -3.183 54.797 58.100 -0.200 0.000 1.159 86 Y CB 0.230 38.654 38.460 -0.059 0.000 1.157 86 Y HN -0.155 nan 8.280 nan 0.000 0.486 87 P HA -0.122 nan 4.420 nan 0.000 0.219 87 P C -0.740 176.665 177.300 0.176 0.000 1.150 87 P CA 1.545 64.668 63.100 0.039 0.000 0.814 87 P CB 0.293 32.006 31.700 0.022 0.000 0.787 88 Y N -4.282 116.057 120.300 0.066 0.000 2.689 88 Y HA 0.669 5.220 4.550 0.001 0.000 0.333 88 Y C -1.497 174.393 175.900 -0.018 0.000 1.208 88 Y CA -1.723 56.401 58.100 0.040 0.000 1.055 88 Y CB 0.666 39.138 38.460 0.019 0.000 1.304 88 Y HN -0.407 nan 8.280 nan 0.000 0.455 89 V N 1.637 121.622 119.914 0.118 0.000 2.577 89 V HA 0.387 4.508 4.120 0.001 0.000 0.303 89 V C -0.944 175.233 176.094 0.138 0.000 1.042 89 V CA -0.803 61.419 62.300 -0.129 0.000 0.872 89 V CB 1.619 33.063 31.823 -0.631 0.000 0.998 89 V HN 0.806 nan 8.190 nan 0.000 0.423 90 E N 5.051 125.320 120.200 0.114 0.000 2.158 90 E HA 0.575 4.925 4.350 0.001 0.000 0.271 90 E C -1.137 175.540 176.600 0.127 0.000 0.911 90 E CA -0.526 55.946 56.400 0.120 0.000 0.767 90 E CB 2.515 32.234 29.700 0.033 0.000 1.120 90 E HN 0.544 nan 8.360 nan 0.000 0.405 91 I N 3.363 124.060 120.570 0.212 0.000 2.355 91 I HA 0.263 4.433 4.170 0.001 0.000 0.288 91 I C -0.526 175.784 176.117 0.322 0.000 0.999 91 I CA -0.923 60.538 61.300 0.268 0.000 1.163 91 I CB 1.360 39.556 38.000 0.328 0.000 1.316 91 I HN 0.152 nan 8.210 nan 0.000 0.454 92 V N 7.422 127.491 119.914 0.259 0.000 2.435 92 V HA 0.551 4.672 4.120 0.001 0.000 0.290 92 V C -0.422 175.864 176.094 0.320 0.000 1.030 92 V CA -0.546 61.873 62.300 0.198 0.000 0.881 92 V CB 1.236 33.138 31.823 0.131 0.000 0.983 92 V HN 0.593 nan 8.190 nan 0.000 0.445 93 F N 0.950 121.009 119.950 0.181 0.000 2.645 93 F HA 0.794 5.321 4.527 0.001 0.000 0.310 93 F C -0.361 175.526 175.800 0.144 0.000 1.102 93 F CA -0.936 57.145 58.000 0.135 0.000 0.952 93 F CB 1.480 40.535 39.000 0.093 0.000 1.326 93 F HN 0.247 nan 8.300 nan 0.000 0.456 94 T N 4.101 118.800 114.554 0.241 0.000 2.749 94 T HA 0.548 4.898 4.350 0.001 0.000 0.287 94 T C -0.380 174.385 174.700 0.108 0.000 0.970 94 T CA -0.377 61.798 62.100 0.124 0.000 0.980 94 T CB 0.905 69.827 68.868 0.089 0.000 0.924 94 T HN 0.410 nan 8.240 nan 0.000 0.456 95 I N 4.492 125.086 120.570 0.040 0.000 2.312 95 I HA 0.258 4.428 4.170 0.001 0.000 0.290 95 I C 1.548 177.615 176.117 -0.083 0.000 1.008 95 I CA -0.367 60.850 61.300 -0.137 0.000 1.226 95 I CB 0.912 38.726 38.000 -0.310 0.000 1.371 95 I HN 0.832 nan 8.210 nan 0.000 0.468 96 T N 1.305 115.839 114.554 -0.033 0.000 2.987 96 T HA 0.112 4.462 4.350 0.001 0.000 0.248 96 T C 0.749 175.455 174.700 0.009 0.000 0.997 96 T CA -0.034 62.060 62.100 -0.010 0.000 1.013 96 T CB 0.154 69.036 68.868 0.023 0.000 1.077 96 T HN 0.340 nan 8.240 nan 0.000 0.483 97 N N 2.022 120.773 118.700 0.085 0.000 2.678 97 N HA 0.236 4.976 4.740 0.001 0.000 0.231 97 N C 0.526 176.147 175.510 0.185 0.000 1.038 97 N CA -0.039 53.091 53.050 0.133 0.000 0.932 97 N CB 1.131 39.726 38.487 0.181 0.000 1.176 97 N HN 0.211 nan 8.380 nan 0.000 0.511 98 T N 0.535 115.119 114.554 0.049 0.000 3.160 98 T HA -0.050 4.301 4.350 0.001 0.000 0.257 98 T C 1.476 176.295 174.700 0.198 0.000 1.147 98 T CA 1.132 63.244 62.100 0.020 0.000 1.064 98 T CB -0.113 68.657 68.868 -0.164 0.000 0.949 98 T HN 0.513 nan 8.240 nan 0.000 0.526 99 S N -0.143 115.657 115.700 0.167 0.000 2.561 99 S HA 0.153 4.624 4.470 0.001 0.000 0.225 99 S C 0.822 175.515 174.600 0.155 0.000 0.977 99 S CA -0.225 58.061 58.200 0.143 0.000 0.926 99 S CB -0.002 63.252 63.200 0.090 0.000 0.769 99 S HN 0.375 nan 8.310 nan 0.000 0.533 100 Q N 0.755 120.671 119.800 0.192 0.000 2.240 100 Q HA 0.361 4.701 4.340 0.001 0.000 0.260 100 Q C -0.868 175.169 176.000 0.061 0.000 1.018 100 Q CA -0.548 55.274 55.803 0.031 0.000 0.898 100 Q CB 0.908 29.503 28.738 -0.240 0.000 1.301 100 Q HN 0.518 nan 8.270 nan 0.000 0.469 101 H N 0.735 119.713 119.070 -0.152 0.000 2.502 101 H HA 0.276 4.832 4.556 0.001 0.000 0.327 101 H C -1.175 173.968 175.328 -0.308 0.000 1.099 101 H CA -0.107 55.867 56.048 -0.123 0.000 1.323 101 H CB 0.459 30.166 29.762 -0.091 0.000 1.450 101 H HN 0.447 nan 8.280 nan 0.000 0.502 102 Y N 3.783 123.825 120.300 -0.430 0.000 2.328 102 Y HA 0.168 4.718 4.550 0.001 0.000 0.333 102 Y C 0.274 176.014 175.900 -0.266 0.000 0.958 102 Y CA -0.630 57.334 58.100 -0.227 0.000 1.167 102 Y CB 0.926 39.290 38.460 -0.160 0.000 1.151 102 Y HN 0.583 nan 8.280 nan 0.000 0.470 103 H N 3.843 122.875 119.070 -0.064 0.000 2.519 103 H HA 0.530 5.087 4.556 0.001 0.000 0.316 103 H C -0.953 174.272 175.328 -0.172 0.000 1.065 103 H CA -0.639 55.372 56.048 -0.061 0.000 1.264 103 H CB 1.529 31.316 29.762 0.043 0.000 1.413 103 H HN 0.581 nan 8.280 nan 0.000 0.465 104 V N 4.794 124.411 119.914 -0.495 0.000 2.313 104 V HA 0.392 4.512 4.120 0.001 0.000 0.262 104 V C -2.855 172.970 176.094 -0.447 0.000 1.011 104 V CA -1.902 60.120 62.300 -0.463 0.000 0.858 104 V CB 0.526 32.091 31.823 -0.430 0.000 1.104 104 V HN 0.544 nan 8.190 nan 0.000 0.456 105 P HA 0.398 nan 4.420 nan 0.000 0.274 105 P C -0.915 176.159 177.300 -0.377 0.000 1.256 105 P CA -0.350 62.476 63.100 -0.457 0.000 0.795 105 P CB 1.918 33.352 31.700 -0.443 0.000 1.038 106 L N 1.321 122.317 121.223 -0.379 0.000 2.404 106 L HA 0.383 4.723 4.340 0.001 0.000 0.272 106 L C -1.410 175.287 176.870 -0.287 0.000 0.980 106 L CA -0.634 53.923 54.840 -0.471 0.000 0.836 106 L CB 1.005 42.457 42.059 -1.012 0.000 1.238 106 L HN 0.037 nan 8.230 nan 0.000 0.408 107 L N 5.992 127.132 121.223 -0.138 0.000 2.255 107 L HA 0.550 4.890 4.340 0.001 0.000 0.289 107 L C -0.607 176.276 176.870 0.021 0.000 1.046 107 L CA 0.002 54.811 54.840 -0.051 0.000 0.816 107 L CB 1.217 43.288 42.059 0.019 0.000 1.197 107 L HN 0.530 nan 8.230 nan 0.000 0.427 108 L N 3.280 124.525 121.223 0.036 0.000 2.346 108 L HA 0.842 5.183 4.340 0.001 0.000 0.276 108 L C 0.181 177.243 176.870 0.320 0.000 1.006 108 L CA 0.205 55.145 54.840 0.166 0.000 0.817 108 L CB 1.954 44.068 42.059 0.091 0.000 1.272 108 L HN 0.706 nan 8.230 nan 0.000 0.421 109 S N 3.677 119.599 115.700 0.370 0.000 2.841 109 S HA 0.591 5.061 4.470 0.001 0.000 0.318 109 S C 0.856 175.545 174.600 0.148 0.000 1.127 109 S CA -0.786 57.638 58.200 0.373 0.000 0.883 109 S CB 1.362 64.696 63.200 0.224 0.000 1.271 109 S HN 0.631 nan 8.310 nan 0.000 0.567 110 R N -0.777 119.478 120.500 -0.407 0.000 2.115 110 R HA 0.107 4.447 4.340 0.001 0.000 0.230 110 R C 0.102 175.959 176.300 -0.739 0.000 1.111 110 R CA 1.378 56.894 56.100 -0.973 0.000 0.976 110 R CB -0.366 29.293 30.300 -1.067 0.000 0.870 110 R HN 0.669 nan 8.270 nan 0.000 0.445 111 F N -0.341 119.570 119.950 -0.065 0.000 2.791 111 F HA 0.199 4.726 4.527 0.000 0.000 0.316 111 F C -0.034 175.869 175.800 0.171 0.000 1.134 111 F CA -0.513 57.459 58.000 -0.046 0.000 1.222 111 F CB 0.916 39.771 39.000 -0.242 0.000 1.034 111 F HN -0.170 nan 8.300 nan 0.000 0.516 112 S N -0.277 115.701 115.700 0.462 0.000 2.567 112 S HA 0.738 5.209 4.470 0.001 0.000 0.270 112 S C -1.400 173.386 174.600 0.309 0.000 1.152 112 S CA -0.764 57.647 58.200 0.352 0.000 0.835 112 S CB 2.060 65.365 63.200 0.175 0.000 1.115 112 S HN 0.268 nan 8.310 nan 0.000 0.459 113 Y N -1.057 119.245 120.300 0.003 0.000 2.609 113 Y HA 0.868 5.419 4.550 0.000 0.000 0.336 113 Y C -0.878 174.969 175.900 -0.088 0.000 1.129 113 Y CA -0.457 57.586 58.100 -0.095 0.000 1.040 113 Y CB 1.077 39.392 38.460 -0.242 0.000 1.310 113 Y HN 1.316 nan 8.280 nan 0.000 0.460 114 S N 0.812 116.569 115.700 0.094 0.000 2.579 114 S HA 0.849 5.319 4.470 0.001 0.000 0.272 114 S C -1.267 173.376 174.600 0.071 0.000 1.141 114 S CA -0.421 57.807 58.200 0.046 0.000 0.843 114 S CB 2.012 65.233 63.200 0.036 0.000 1.122 114 S HN 1.192 nan 8.310 nan 0.000 0.468 115 T N 0.709 115.304 114.554 0.068 0.000 2.868 115 T HA 0.753 5.104 4.350 0.001 0.000 0.306 115 T C -2.105 172.647 174.700 0.087 0.000 1.224 115 T CA -0.610 61.483 62.100 -0.012 0.000 1.012 115 T CB 1.203 70.042 68.868 -0.048 0.000 1.221 115 T HN 1.180 nan 8.240 nan 0.000 0.499 116 Y N 0.237 120.535 120.300 -0.005 0.000 2.625 116 Y HA 0.707 5.257 4.550 0.001 0.000 0.338 116 Y C -0.554 175.353 175.900 0.012 0.000 1.123 116 Y CA -1.489 56.619 58.100 0.014 0.000 1.046 116 Y CB 1.076 39.551 38.460 0.025 0.000 1.299 116 Y HN 0.698 nan 8.280 nan 0.000 0.464 117 R N 1.669 122.282 120.500 0.189 0.000 2.316 117 R HA 0.599 4.940 4.340 0.001 0.000 0.314 117 R C -0.296 176.165 176.300 0.269 0.000 1.069 117 R CA 0.192 56.367 56.100 0.125 0.000 0.959 117 R CB 0.133 30.525 30.300 0.152 0.000 0.987 117 R HN 1.069 nan 8.270 nan 0.000 0.446 118 G N 1.050 109.958 108.800 0.179 0.000 2.788 118 G HA2 0.529 4.489 3.960 0.001 0.000 0.293 118 G HA3 0.529 4.489 3.960 0.001 0.000 0.293 118 G C -1.326 173.677 174.900 0.170 0.000 1.305 118 G CA -0.467 44.807 45.100 0.290 0.000 1.005 118 G HN 0.619 nan 8.290 nan 0.000 0.496 119 S N 0.000 115.780 115.700 0.134 0.000 2.498 119 S HA 0.000 4.470 4.470 0.001 0.000 0.327 119 S CA 0.000 58.251 58.200 0.085 0.000 1.107 119 S CB 0.000 63.171 63.200 -0.049 0.000 0.593 119 S HN 0.000 nan 8.310 nan 0.000 0.517