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 1mg6_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLFELGKMIW QETGKNPVKN XYGLYGCNcG VGGRGEPLDA TDRCcFVHKC DATA SEQUENCE CYKXXXKLTD CXXXXXDSKK DRYSYKWKNK AIVCXGKNQP CMQEMCECDK DATA SEQUENCE AFAICLRENL DTYNKSFRYH LKPSCXXKKT SEQC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.611 174.600 0.019 0.000 1.055 1 S CA 0.000 58.220 58.200 0.034 0.000 1.107 1 S CB 0.000 63.250 63.200 0.083 0.000 0.593 2 L N 0.477 121.655 121.223 -0.074 0.000 2.127 2 L HA 0.100 4.469 4.340 0.049 0.000 0.211 2 L C 2.247 178.993 176.870 -0.206 0.000 1.089 2 L CA 2.250 56.995 54.840 -0.159 0.000 0.757 2 L CB -2.016 39.850 42.059 -0.323 0.000 0.899 2 L HN 0.756 nan 8.230 nan 0.000 0.434 3 F N -0.483 119.465 119.950 -0.004 0.000 2.186 3 F HA -0.153 4.404 4.527 0.050 0.000 0.299 3 F C 2.417 178.207 175.800 -0.017 0.000 1.090 3 F CA 1.478 59.467 58.000 -0.019 0.000 1.307 3 F CB -0.261 38.717 39.000 -0.038 0.000 1.019 3 F HN 0.162 nan 8.300 nan 0.000 0.489 4 E N 0.253 120.506 120.200 0.089 0.000 2.072 4 E HA -0.154 4.226 4.350 0.049 0.000 0.190 4 E C 1.998 178.620 176.600 0.036 0.000 0.982 4 E CA 0.626 57.041 56.400 0.026 0.000 0.803 4 E CB -0.489 28.948 29.700 -0.439 0.000 0.755 4 E HN 0.189 nan 8.360 nan 0.000 0.453 5 L N 0.459 121.722 121.223 0.067 0.000 1.989 5 L HA -0.083 4.287 4.340 0.049 0.000 0.211 5 L C 2.121 179.008 176.870 0.028 0.000 1.071 5 L CA 2.397 57.288 54.840 0.085 0.000 0.749 5 L CB -1.083 41.080 42.059 0.173 0.000 0.890 5 L HN 0.207 nan 8.230 nan 0.000 0.431 6 G N -0.985 107.840 108.800 0.042 0.000 2.440 6 G HA2 -0.355 3.634 3.960 0.049 0.000 0.218 6 G HA3 -0.355 3.634 3.960 0.049 0.000 0.218 6 G C 1.749 176.692 174.900 0.072 0.000 1.154 6 G CA 0.976 46.102 45.100 0.044 0.000 0.767 6 G HN 0.438 nan 8.290 nan 0.000 0.552 7 K N -0.438 120.020 120.400 0.096 0.000 2.057 7 K HA 0.015 4.365 4.320 0.049 0.000 0.207 7 K C 2.672 179.345 176.600 0.122 0.000 1.049 7 K CA 1.097 57.475 56.287 0.153 0.000 0.931 7 K CB -0.214 32.417 32.500 0.218 0.000 0.714 7 K HN 0.305 nan 8.250 nan 0.000 0.440 8 M N 0.429 120.036 119.600 0.012 0.000 2.080 8 M HA -0.198 4.312 4.480 0.049 0.000 0.260 8 M C 2.155 178.337 176.300 -0.196 0.000 1.068 8 M CA 1.649 56.867 55.300 -0.138 0.000 1.109 8 M CB -0.334 32.139 32.600 -0.210 0.000 1.342 8 M HN 0.168 nan 8.290 nan 0.000 0.405 9 I N -1.324 119.148 120.570 -0.163 0.000 2.208 9 I HA -0.308 3.892 4.170 0.049 0.000 0.245 9 I C 2.313 178.364 176.117 -0.110 0.000 1.097 9 I CA 1.494 62.661 61.300 -0.222 0.000 1.363 9 I CB -0.466 37.391 38.000 -0.238 0.000 1.051 9 I HN 0.483 nan 8.210 nan 0.000 0.413 10 W N 1.840 123.027 121.300 -0.188 0.000 2.358 10 W HA -0.214 4.474 4.660 0.047 0.000 0.303 10 W C 2.522 178.893 176.519 -0.247 0.000 1.208 10 W CA 1.401 58.650 57.345 -0.160 0.000 1.274 10 W CB -0.242 29.151 29.460 -0.112 0.000 1.138 10 W HN 0.091 nan 8.180 nan 0.000 0.515 11 Q N -0.336 119.237 119.800 -0.378 0.000 2.119 11 Q HA -0.190 4.180 4.340 0.049 0.000 0.201 11 Q C 2.084 177.600 176.000 -0.806 0.000 0.972 11 Q CA 1.622 56.877 55.803 -0.913 0.000 0.847 11 Q CB -0.217 27.659 28.738 -1.438 0.000 0.903 11 Q HN 0.294 nan 8.270 nan 0.000 0.433 12 E N -0.559 119.323 120.200 -0.530 0.000 2.122 12 E HA -0.071 4.309 4.350 0.049 0.000 0.190 12 E C 1.955 178.428 176.600 -0.210 0.000 0.977 12 E CA 1.643 57.880 56.400 -0.272 0.000 0.820 12 E CB 0.253 29.834 29.700 -0.198 0.000 0.770 12 E HN 0.452 nan 8.360 nan 0.000 0.462 13 T N -3.639 110.768 114.554 -0.245 0.000 2.990 13 T HA 0.266 4.646 4.350 0.049 0.000 0.249 13 T C 1.525 176.090 174.700 -0.224 0.000 1.039 13 T CA 0.781 62.770 62.100 -0.185 0.000 1.036 13 T CB 0.623 69.421 68.868 -0.117 0.000 0.994 13 T HN 0.191 nan 8.240 nan 0.000 0.489 14 G N 2.067 110.644 108.800 -0.372 0.000 2.153 14 G HA2 -0.223 3.766 3.960 0.049 0.000 0.252 14 G HA3 -0.223 3.766 3.960 0.049 0.000 0.252 14 G C -0.156 174.608 174.900 -0.227 0.000 0.994 14 G CA 0.375 45.193 45.100 -0.470 0.000 0.698 14 G HN 0.734 nan 8.290 nan 0.000 0.521 15 K N 0.110 120.458 120.400 -0.087 0.000 2.259 15 K HA 0.345 4.694 4.320 0.049 0.000 0.249 15 K C -0.255 176.464 176.600 0.198 0.000 0.942 15 K CA -1.051 55.252 56.287 0.027 0.000 0.816 15 K CB 1.418 33.864 32.500 -0.090 0.000 1.155 15 K HN 0.113 nan 8.250 nan 0.000 0.428 16 N N 3.843 122.649 118.700 0.177 0.000 2.440 16 N HA -0.020 4.750 4.740 0.049 0.000 0.265 16 N C -1.576 174.025 175.510 0.151 0.000 1.239 16 N CA -1.059 52.095 53.050 0.174 0.000 0.909 16 N CB 0.826 39.373 38.487 0.100 0.000 1.066 16 N HN 0.319 nan 8.380 nan 0.000 0.474 17 P HA -0.133 nan 4.420 nan 0.000 0.216 17 P C 1.502 178.934 177.300 0.219 0.000 1.153 17 P CA 0.915 64.162 63.100 0.245 0.000 0.848 17 P CB 0.281 32.075 31.700 0.157 0.000 0.787 18 V N 1.535 121.535 119.914 0.143 0.000 2.270 18 V HA -0.217 3.932 4.120 0.049 0.000 0.245 18 V C 2.924 179.113 176.094 0.157 0.000 1.043 18 V CA 2.202 64.584 62.300 0.137 0.000 1.014 18 V CB -1.273 30.605 31.823 0.092 0.000 0.645 18 V HN 0.167 nan 8.190 nan 0.000 0.447 19 K N 0.361 120.841 120.400 0.133 0.000 2.026 19 K HA -0.140 4.209 4.320 0.049 0.000 0.208 19 K C 0.943 177.601 176.600 0.096 0.000 1.048 19 K CA 1.390 57.776 56.287 0.164 0.000 0.929 19 K CB -0.073 32.503 32.500 0.128 0.000 0.713 19 K HN 0.536 nan 8.250 nan 0.000 0.439 23 G N 0.217 109.194 108.800 0.295 0.000 2.484 23 G HA2 0.026 4.015 3.960 0.049 0.000 0.218 23 G HA3 0.026 4.015 3.960 0.049 0.000 0.218 23 G C 0.758 175.804 174.900 0.242 0.000 1.130 23 G CA 1.686 46.932 45.100 0.244 0.000 0.784 23 G HN 0.137 nan 8.290 nan 0.000 0.543 24 L N -1.184 120.207 121.223 0.281 0.000 3.519 24 L HA 0.406 4.776 4.340 0.049 0.000 0.323 24 L C -0.007 177.019 176.870 0.260 0.000 1.289 24 L CA -1.250 53.746 54.840 0.260 0.000 1.039 24 L CB -1.562 40.667 42.059 0.284 0.000 1.438 24 L HN 0.325 nan 8.230 nan 0.000 0.619 25 Y N 1.971 122.360 120.300 0.148 0.000 2.526 25 Y HA 0.491 5.074 4.550 0.055 0.000 0.330 25 Y C 1.476 177.396 175.900 0.035 0.000 1.156 25 Y CA 1.552 59.706 58.100 0.089 0.000 1.419 25 Y CB 0.569 39.103 38.460 0.124 0.000 1.250 25 Y HN 0.463 nan 8.280 nan 0.000 0.540 26 G N 3.353 111.915 108.800 -0.397 0.000 2.582 26 G HA2 -0.344 3.646 3.960 0.049 0.000 0.300 26 G HA3 -0.344 3.646 3.960 0.049 0.000 0.300 26 G C 0.677 175.437 174.900 -0.234 0.000 1.300 26 G CA 0.138 44.906 45.100 -0.554 0.000 0.959 26 G HN 0.911 nan 8.290 nan 0.000 0.548 27 C N 0.473 119.661 119.300 -0.188 0.000 2.791 27 C HA 0.349 4.838 4.460 0.049 0.000 0.270 27 C C 1.947 176.977 174.990 0.066 0.000 1.257 27 C CA 0.533 59.544 59.018 -0.012 0.000 1.699 27 C CB -1.033 26.680 27.740 -0.044 0.000 1.904 27 C HN 0.615 nan 8.230 nan 0.000 0.603 28 N N -0.781 117.977 118.700 0.097 0.000 2.211 28 N HA 0.083 4.853 4.740 0.049 0.000 0.216 28 N C -0.184 175.399 175.510 0.121 0.000 1.240 28 N CA 0.163 53.282 53.050 0.115 0.000 0.895 28 N CB 0.471 39.054 38.487 0.159 0.000 1.102 28 N HN 0.352 nan 8.380 nan 0.000 0.498 29 c N 1.900 120.619 118.600 0.199 0.000 2.527 29 c HA 0.635 5.234 4.570 0.049 0.000 0.396 29 c C 1.602 175.829 174.090 0.228 0.000 1.289 29 c CA -0.032 56.450 56.329 0.254 0.000 2.047 29 c CB -0.101 42.654 42.510 0.409 0.000 2.568 29 c HN 0.688 nan 8.230 nan 0.000 0.573 30 G N 2.471 111.395 108.800 0.206 0.000 2.527 30 G HA2 -0.124 3.866 3.960 0.049 0.000 0.268 30 G HA3 -0.124 3.866 3.960 0.049 0.000 0.268 30 G C 0.018 174.993 174.900 0.125 0.000 1.175 30 G CA 0.077 45.283 45.100 0.177 0.000 0.962 30 G HN 1.932 nan 8.290 nan 0.000 0.560 31 V N 0.097 120.082 119.914 0.117 0.000 2.928 31 V HA 0.480 4.629 4.120 0.049 0.000 0.307 31 V C 1.601 177.741 176.094 0.075 0.000 1.105 31 V CA 0.967 63.318 62.300 0.086 0.000 1.223 31 V CB 0.323 32.194 31.823 0.080 0.000 0.930 31 V HN 2.993 nan 8.190 nan 0.000 0.499 32 G N 2.474 111.307 108.800 0.054 0.000 2.728 32 G HA2 0.328 4.318 3.960 0.049 0.000 0.294 32 G HA3 0.328 4.318 3.960 0.049 0.000 0.294 32 G C 0.121 175.039 174.900 0.030 0.000 1.342 32 G CA -0.146 44.980 45.100 0.043 0.000 0.866 32 G HN 1.803 nan 8.290 nan 0.000 0.534 33 G N -0.808 108.004 108.800 0.021 0.000 3.022 33 G HA2 0.655 4.644 3.960 0.049 0.000 0.157 33 G HA3 0.655 4.644 3.960 0.049 0.000 0.157 33 G C 0.346 175.246 174.900 -0.001 0.000 1.468 33 G CA -0.071 45.028 45.100 -0.002 0.000 1.058 33 G HN 0.767 nan 8.290 nan 0.000 0.581 34 R N -1.559 118.936 120.500 -0.009 0.000 2.782 34 R HA 0.649 5.019 4.340 0.049 0.000 0.258 34 R C -0.217 176.149 176.300 0.109 0.000 1.055 34 R CA -0.021 56.100 56.100 0.035 0.000 1.065 34 R CB 1.849 32.100 30.300 -0.082 0.000 1.172 34 R HN 0.761 nan 8.270 nan 0.000 0.510 35 G N -0.194 108.722 108.800 0.194 0.000 2.550 35 G HA2 0.097 4.086 3.960 0.049 0.000 0.293 35 G HA3 0.097 4.086 3.960 0.049 0.000 0.293 35 G C -1.593 173.372 174.900 0.109 0.000 1.402 35 G CA -0.772 44.406 45.100 0.131 0.000 0.784 35 G HN 0.486 nan 8.290 nan 0.000 0.482 36 E N 1.738 121.946 120.200 0.013 0.000 2.406 36 E HA 0.197 4.576 4.350 0.049 0.000 0.258 36 E C -1.810 174.728 176.600 -0.103 0.000 1.043 36 E CA -1.178 55.175 56.400 -0.077 0.000 0.929 36 E CB 0.543 30.201 29.700 -0.070 0.000 0.969 36 E HN 0.131 nan 8.360 nan 0.000 0.462 37 P HA -0.083 nan 4.420 nan 0.000 0.267 37 P C 0.299 177.508 177.300 -0.152 0.000 1.205 37 P CA 0.436 63.461 63.100 -0.126 0.000 0.765 37 P CB 0.799 32.416 31.700 -0.138 0.000 0.828 38 L N 1.285 122.374 121.223 -0.223 0.000 2.209 38 L HA 0.010 4.380 4.340 0.049 0.000 0.207 38 L C 1.080 177.890 176.870 -0.100 0.000 1.094 38 L CA 1.273 55.930 54.840 -0.305 0.000 0.790 38 L CB -0.341 41.208 42.059 -0.851 0.000 0.932 38 L HN 0.517 nan 8.230 nan 0.000 0.447 39 D N -3.411 116.982 120.400 -0.012 0.000 2.838 39 D HA 0.204 4.874 4.640 0.049 0.000 0.334 39 D C 0.530 176.880 176.300 0.084 0.000 1.315 39 D CA 0.029 54.084 54.000 0.092 0.000 0.917 39 D CB 0.806 41.743 40.800 0.228 0.000 1.435 39 D HN -0.184 nan 8.370 nan 0.000 0.517 40 A N -0.186 122.689 122.820 0.091 0.000 1.883 40 A HA -0.122 4.227 4.320 0.049 0.000 0.217 40 A C 1.990 179.627 177.584 0.088 0.000 1.186 40 A CA 2.795 54.875 52.037 0.073 0.000 0.624 40 A CB -1.450 17.588 19.000 0.064 0.000 0.822 40 A HN 0.616 nan 8.150 nan 0.000 0.444 41 T N -0.313 114.306 114.554 0.107 0.000 2.684 41 T HA -0.156 4.223 4.350 0.049 0.000 0.267 41 T C 1.743 176.512 174.700 0.116 0.000 1.036 41 T CA 1.681 63.822 62.100 0.068 0.000 1.148 41 T CB -0.430 68.401 68.868 -0.062 0.000 0.863 41 T HN 0.541 nan 8.240 nan 0.000 0.436 42 D N 0.695 121.208 120.400 0.188 0.000 2.144 42 D HA -0.056 4.614 4.640 0.049 0.000 0.199 42 D C 2.388 178.776 176.300 0.146 0.000 0.984 42 D CA 0.905 55.018 54.000 0.189 0.000 0.834 42 D CB -0.077 40.784 40.800 0.102 0.000 0.955 42 D HN 0.237 nan 8.370 nan 0.000 0.465 43 R N -0.357 120.205 120.500 0.102 0.000 2.096 43 R HA -0.095 4.275 4.340 0.049 0.000 0.235 43 R C 2.582 178.976 176.300 0.157 0.000 1.127 43 R CA 1.116 57.272 56.100 0.093 0.000 0.968 43 R CB -0.671 29.649 30.300 0.032 0.000 0.861 43 R HN 0.324 nan 8.270 nan 0.000 0.440 44 C N -0.115 119.278 119.300 0.156 0.000 2.413 44 C HA -0.173 4.317 4.460 0.049 0.000 0.276 44 C C 2.952 178.044 174.990 0.169 0.000 1.236 44 C CA 0.389 59.533 59.018 0.212 0.000 1.735 44 C CB -0.992 26.902 27.740 0.256 0.000 2.031 44 C HN 0.599 nan 8.230 nan 0.000 0.474 45 c N -0.242 118.454 118.600 0.159 0.000 2.435 45 c HA -0.087 4.513 4.570 0.049 0.000 0.279 45 c C 2.405 176.443 174.090 -0.087 0.000 1.321 45 c CA 0.695 56.966 56.329 -0.096 0.000 1.752 45 c CB -1.704 40.858 42.510 0.087 0.000 1.959 45 c HN 0.677 nan 8.230 nan 0.000 0.500 46 F N 1.633 121.535 119.950 -0.080 0.000 2.075 46 F HA -0.141 4.403 4.527 0.028 0.000 0.297 46 F C 2.279 178.012 175.800 -0.111 0.000 1.113 46 F CA 1.802 59.754 58.000 -0.081 0.000 1.218 46 F CB -0.403 38.571 39.000 -0.043 0.000 0.984 46 F HN 0.004 nan 8.300 nan 0.000 0.472 47 V N 0.508 120.507 119.914 0.143 0.000 2.343 47 V HA -0.352 3.797 4.120 0.049 0.000 0.247 47 V C 2.535 178.532 176.094 -0.162 0.000 1.051 47 V CA 2.361 64.679 62.300 0.030 0.000 1.036 47 V CB -1.101 30.780 31.823 0.096 0.000 0.654 47 V HN 0.547 nan 8.190 nan 0.000 0.451 48 H N 0.732 119.569 119.070 -0.389 0.000 2.319 48 H HA -0.169 4.404 4.556 0.029 0.000 0.299 48 H C 2.371 177.282 175.328 -0.695 0.000 1.092 48 H CA 1.985 57.643 56.048 -0.650 0.000 1.302 48 H CB 0.173 29.160 29.762 -1.292 0.000 1.373 48 H HN 0.378 nan 8.280 nan 0.000 0.497 49 K N -0.244 119.752 120.400 -0.673 0.000 2.211 49 K HA -0.085 4.264 4.320 0.049 0.000 0.203 49 K C 2.489 178.826 176.600 -0.439 0.000 1.050 49 K CA 1.013 56.944 56.287 -0.593 0.000 0.945 49 K CB 0.067 32.329 32.500 -0.396 0.000 0.732 49 K HN 0.296 nan 8.250 nan 0.000 0.451 50 C N 0.057 119.091 119.300 -0.443 0.000 2.440 50 C HA -0.108 4.382 4.460 0.049 0.000 0.278 50 C C 2.911 177.777 174.990 -0.207 0.000 1.295 50 C CA 0.073 58.897 59.018 -0.324 0.000 1.738 50 C CB -0.751 26.803 27.740 -0.309 0.000 1.987 50 C HN 0.643 nan 8.230 nan 0.000 0.492 51 C N -0.088 119.068 119.300 -0.239 0.000 2.425 51 C HA -0.132 4.357 4.460 0.049 0.000 0.277 51 C C 2.541 177.509 174.990 -0.036 0.000 1.280 51 C CA 0.880 59.812 59.018 -0.145 0.000 1.744 51 C CB -1.494 26.140 27.740 -0.177 0.000 1.989 51 C HN 0.664 nan 8.230 nan 0.000 0.491 52 Y N 1.751 121.887 120.300 -0.273 0.000 2.569 52 Y HA 0.031 4.619 4.550 0.064 0.000 0.293 52 Y C 1.752 177.560 175.900 -0.153 0.000 1.144 52 Y CA 0.519 58.484 58.100 -0.225 0.000 1.321 52 Y CB -0.821 37.470 38.460 -0.281 0.000 0.982 52 Y HN 0.471 nan 8.280 nan 0.000 0.558 58 L N 2.683 123.886 121.223 -0.033 0.000 2.342 58 L HA 0.388 4.757 4.340 0.049 0.000 0.285 58 L C 1.096 177.935 176.870 -0.052 0.000 1.095 58 L CA 0.747 55.553 54.840 -0.055 0.000 0.843 58 L CB 1.005 42.998 42.059 -0.109 0.000 1.201 58 L HN 0.527 nan 8.230 nan 0.000 0.445 59 T N -0.926 113.605 114.554 -0.038 0.000 2.985 59 T HA 0.058 4.437 4.350 0.049 0.000 0.254 59 T C 0.958 175.641 174.700 -0.029 0.000 1.021 59 T CA 0.135 62.216 62.100 -0.032 0.000 0.957 59 T CB 0.241 69.095 68.868 -0.023 0.000 1.047 59 T HN 0.483 nan 8.240 nan 0.000 0.511 60 D N 0.910 121.292 120.400 -0.029 0.000 2.571 60 D HA 0.304 4.974 4.640 0.049 0.000 0.239 60 D C 0.359 176.646 176.300 -0.022 0.000 1.267 60 D CA -0.073 53.915 54.000 -0.021 0.000 0.823 60 D CB 0.805 41.597 40.800 -0.013 0.000 1.056 60 D HN 0.680 nan 8.370 nan 0.000 0.494 68 S N 2.685 118.235 115.700 -0.250 0.000 2.547 68 S HA -0.089 4.410 4.470 0.049 0.000 0.235 68 S C 1.448 175.941 174.600 -0.178 0.000 0.980 68 S CA 0.786 58.754 58.200 -0.387 0.000 0.941 68 S CB 0.351 62.855 63.200 -1.160 0.000 0.763 68 S HN 0.407 nan 8.310 nan 0.000 0.532 69 K N 1.108 121.445 120.400 -0.104 0.000 2.190 69 K HA 0.189 4.538 4.320 0.049 0.000 0.202 69 K C 1.980 178.570 176.600 -0.017 0.000 1.045 69 K CA 0.822 57.083 56.287 -0.043 0.000 0.976 69 K CB 0.149 32.628 32.500 -0.034 0.000 0.849 69 K HN 0.473 nan 8.250 nan 0.000 0.468 70 K N -0.249 120.152 120.400 0.002 0.000 2.365 70 K HA 0.133 4.482 4.320 0.049 0.000 0.195 70 K C -0.323 176.314 176.600 0.062 0.000 1.079 70 K CA -0.023 56.292 56.287 0.046 0.000 0.979 70 K CB 0.366 32.890 32.500 0.040 0.000 0.929 70 K HN -0.086 nan 8.250 nan 0.000 0.523 71 D N 2.745 123.170 120.400 0.042 0.000 2.371 71 D HA 0.072 4.741 4.640 0.049 0.000 0.256 71 D C -0.043 176.306 176.300 0.082 0.000 1.193 71 D CA 0.257 54.293 54.000 0.060 0.000 0.881 71 D CB 0.655 41.486 40.800 0.052 0.000 1.143 71 D HN -0.041 nan 8.370 nan 0.000 0.473 72 R N 2.207 122.746 120.500 0.065 0.000 2.459 72 R HA 0.363 4.733 4.340 0.049 0.000 0.281 72 R C -0.209 176.148 176.300 0.096 0.000 1.050 72 R CA -0.484 55.625 56.100 0.014 0.000 1.055 72 R CB 0.714 31.019 30.300 0.008 0.000 1.045 72 R HN 0.494 nan 8.270 nan 0.000 0.495 73 Y N -2.595 117.776 120.300 0.119 0.000 2.609 73 Y HA 0.539 5.121 4.550 0.053 0.000 0.342 73 Y C -0.451 175.547 175.900 0.164 0.000 1.058 73 Y CA -1.382 56.790 58.100 0.119 0.000 1.055 73 Y CB 1.157 39.684 38.460 0.113 0.000 1.292 73 Y HN 0.431 nan 8.280 nan 0.000 0.476 74 S N 1.692 117.652 115.700 0.434 0.000 2.489 74 S HA 0.739 5.238 4.470 0.049 0.000 0.291 74 S C -1.364 173.516 174.600 0.466 0.000 1.151 74 S CA -0.300 58.095 58.200 0.326 0.000 1.082 74 S CB 0.075 63.380 63.200 0.174 0.000 1.019 74 S HN 0.959 nan 8.310 nan 0.000 0.492 75 Y N 1.894 122.344 120.300 0.249 0.000 2.656 75 Y HA 0.736 5.322 4.550 0.060 0.000 0.334 75 Y C -1.727 174.289 175.900 0.193 0.000 1.179 75 Y CA -1.163 57.080 58.100 0.238 0.000 1.050 75 Y CB 0.964 39.627 38.460 0.337 0.000 1.308 75 Y HN 0.400 nan 8.280 nan 0.000 0.456 76 K N 2.348 122.799 120.400 0.085 0.000 2.371 76 K HA 0.180 4.529 4.320 0.049 0.000 0.251 76 K C -1.958 174.781 176.600 0.232 0.000 0.934 76 K CA -0.347 55.927 56.287 -0.022 0.000 0.798 76 K CB 2.665 35.184 32.500 0.033 0.000 1.204 76 K HN 1.023 nan 8.250 nan 0.000 0.427 77 W N 4.270 125.558 121.300 -0.020 0.000 2.309 77 W HA 0.213 4.897 4.660 0.040 0.000 0.332 77 W C -1.130 175.418 176.519 0.047 0.000 0.962 77 W CA -0.598 56.808 57.345 0.102 0.000 1.497 77 W CB 0.662 30.206 29.460 0.140 0.000 1.308 77 W HN 0.238 nan 8.180 nan 0.000 0.384 78 K N 3.661 123.883 120.400 -0.296 0.000 2.427 78 K HA 0.320 4.670 4.320 0.049 0.000 0.252 78 K C 0.153 176.503 176.600 -0.415 0.000 0.931 78 K CA -0.910 55.180 56.287 -0.329 0.000 0.793 78 K CB 1.169 33.588 32.500 -0.134 0.000 1.211 78 K HN 0.536 nan 8.250 nan 0.000 0.426 79 N N 2.129 120.597 118.700 -0.388 0.000 2.735 79 N HA -0.190 4.580 4.740 0.049 0.000 0.248 79 N C -0.528 174.727 175.510 -0.426 0.000 1.083 79 N CA 1.083 53.946 53.050 -0.313 0.000 0.703 79 N CB -0.901 37.471 38.487 -0.190 0.000 1.005 79 N HN 0.863 nan 8.380 nan 0.000 0.550 80 K N -4.029 115.906 120.400 -0.775 0.000 3.160 80 K HA -0.199 4.150 4.320 0.049 0.000 0.280 80 K C 0.152 176.310 176.600 -0.737 0.000 1.154 80 K CA 1.375 57.111 56.287 -0.918 0.000 0.822 80 K CB -1.993 30.317 32.500 -0.315 0.000 1.239 80 K HN 0.734 nan 8.250 nan 0.000 0.489 81 A N 0.170 122.575 122.820 -0.691 0.000 2.454 81 A HA 0.813 5.163 4.320 0.049 0.000 0.302 81 A C -0.223 177.402 177.584 0.067 0.000 1.079 81 A CA -0.796 51.135 52.037 -0.176 0.000 0.731 81 A CB 1.277 20.216 19.000 -0.102 0.000 1.299 81 A HN 0.159 nan 8.150 nan 0.000 0.413 82 I N 1.575 122.314 120.570 0.282 0.000 2.336 82 I HA 0.429 4.628 4.170 0.049 0.000 0.292 82 I C -0.880 175.391 176.117 0.255 0.000 0.991 82 I CA -0.587 60.955 61.300 0.403 0.000 1.227 82 I CB 1.726 39.928 38.000 0.336 0.000 1.366 82 I HN 0.287 nan 8.210 nan 0.000 0.466 83 V N 5.897 125.988 119.914 0.295 0.000 2.409 83 V HA 0.279 4.429 4.120 0.049 0.000 0.290 83 V C 0.185 176.425 176.094 0.244 0.000 1.017 83 V CA -0.780 61.638 62.300 0.196 0.000 0.841 83 V CB 1.196 33.094 31.823 0.126 0.000 1.003 83 V HN 0.859 nan 8.190 nan 0.000 0.426 87 K N 1.501 121.948 120.400 0.078 0.000 2.110 87 K HA 0.266 4.615 4.320 0.049 0.000 0.260 87 K C -0.453 176.187 176.600 0.067 0.000 1.126 87 K CA 0.118 56.441 56.287 0.059 0.000 1.005 87 K CB -0.140 32.388 32.500 0.047 0.000 1.336 87 K HN 0.364 nan 8.250 nan 0.000 0.369 88 N N 0.870 119.609 118.700 0.064 0.000 2.457 88 N HA 0.173 4.943 4.740 0.049 0.000 0.290 88 N C -0.717 174.819 175.510 0.043 0.000 1.232 88 N CA -0.943 52.149 53.050 0.069 0.000 0.852 88 N CB 1.016 39.553 38.487 0.083 0.000 1.313 88 N HN 0.155 nan 8.380 nan 0.000 0.522 89 Q N 0.701 120.527 119.800 0.044 0.000 2.417 89 Q HA 0.144 4.513 4.340 0.049 0.000 0.241 89 Q C -1.516 174.494 176.000 0.016 0.000 1.008 89 Q CA -1.380 54.440 55.803 0.028 0.000 0.901 89 Q CB 0.115 28.871 28.738 0.029 0.000 1.259 89 Q HN 0.409 nan 8.270 nan 0.000 0.489 90 P HA -0.241 nan 4.420 nan 0.000 0.218 90 P C 1.306 178.600 177.300 -0.009 0.000 1.165 90 P CA 1.521 64.620 63.100 -0.001 0.000 0.922 90 P CB -0.030 31.669 31.700 -0.000 0.000 0.794 91 C N -2.236 117.059 119.300 -0.007 0.000 2.413 91 C HA -0.136 4.353 4.460 0.049 0.000 0.276 91 C C 2.582 177.559 174.990 -0.021 0.000 1.248 91 C CA 1.098 60.107 59.018 -0.016 0.000 1.742 91 C CB -1.798 25.933 27.740 -0.014 0.000 2.017 91 C HN 0.136 nan 8.230 nan 0.000 0.481 92 M N -0.003 119.598 119.600 0.002 0.000 2.175 92 M HA -0.086 4.424 4.480 0.049 0.000 0.264 92 M C 2.021 178.263 176.300 -0.096 0.000 1.063 92 M CA 1.522 56.832 55.300 0.017 0.000 1.119 92 M CB -0.754 31.905 32.600 0.098 0.000 1.377 92 M HN 0.382 nan 8.290 nan 0.000 0.415 93 Q N 0.132 119.891 119.800 -0.069 0.000 2.119 93 Q HA -0.122 4.248 4.340 0.049 0.000 0.201 93 Q C 1.782 177.712 176.000 -0.118 0.000 0.972 93 Q CA 1.699 57.442 55.803 -0.100 0.000 0.847 93 Q CB -0.040 28.676 28.738 -0.037 0.000 0.903 93 Q HN 0.572 nan 8.270 nan 0.000 0.433 94 E N -0.456 119.699 120.200 -0.074 0.000 2.110 94 E HA -0.190 4.190 4.350 0.049 0.000 0.193 94 E C 1.863 178.431 176.600 -0.052 0.000 0.988 94 E CA 1.203 57.574 56.400 -0.049 0.000 0.804 94 E CB -0.165 29.519 29.700 -0.027 0.000 0.745 94 E HN 0.435 nan 8.360 nan 0.000 0.458 95 M N 0.386 119.934 119.600 -0.087 0.000 2.086 95 M HA -0.186 4.324 4.480 0.049 0.000 0.261 95 M C 2.482 178.690 176.300 -0.154 0.000 1.067 95 M CA 1.343 56.613 55.300 -0.050 0.000 1.116 95 M CB -0.253 32.317 32.600 -0.050 0.000 1.348 95 M HN 0.311 nan 8.290 nan 0.000 0.407 96 C N 1.273 120.235 119.300 -0.564 0.000 2.413 96 C HA -0.135 4.355 4.460 0.049 0.000 0.276 96 C C 2.534 177.377 174.990 -0.246 0.000 1.248 96 C CA 1.299 59.837 59.018 -0.801 0.000 1.742 96 C CB -1.059 26.130 27.740 -0.919 0.000 2.017 96 C HN 0.562 nan 8.230 nan 0.000 0.481 97 E N -0.290 119.829 120.200 -0.136 0.000 2.150 97 E HA -0.132 4.248 4.350 0.049 0.000 0.193 97 E C 2.255 178.869 176.600 0.024 0.000 0.985 97 E CA 1.288 57.666 56.400 -0.037 0.000 0.814 97 E CB -0.596 29.090 29.700 -0.024 0.000 0.752 97 E HN 0.753 nan 8.360 nan 0.000 0.466 98 C N 1.367 120.701 119.300 0.058 0.000 2.432 98 C HA -0.119 4.370 4.460 0.049 0.000 0.277 98 C C 2.268 177.399 174.990 0.235 0.000 1.249 98 C CA 0.669 59.761 59.018 0.123 0.000 1.725 98 C CB -0.727 27.103 27.740 0.151 0.000 2.028 98 C HN 0.399 nan 8.230 nan 0.000 0.477 99 D N 0.605 121.163 120.400 0.263 0.000 2.117 99 D HA -0.142 4.528 4.640 0.049 0.000 0.197 99 D C 2.121 178.484 176.300 0.106 0.000 0.987 99 D CA 1.124 55.282 54.000 0.263 0.000 0.829 99 D CB -0.516 40.458 40.800 0.290 0.000 0.961 99 D HN 0.541 nan 8.370 nan 0.000 0.460 100 K N 0.715 121.141 120.400 0.044 0.000 2.032 100 K HA -0.132 4.217 4.320 0.049 0.000 0.209 100 K C 2.010 178.627 176.600 0.028 0.000 1.048 100 K CA 1.459 57.751 56.287 0.009 0.000 0.927 100 K CB -0.088 32.420 32.500 0.012 0.000 0.712 100 K HN 0.039 nan 8.250 nan 0.000 0.441 101 A N 0.725 123.583 122.820 0.063 0.000 1.933 101 A HA -0.154 4.196 4.320 0.049 0.000 0.218 101 A C 1.975 179.614 177.584 0.092 0.000 1.175 101 A CA 1.229 53.307 52.037 0.068 0.000 0.628 101 A CB -0.767 18.278 19.000 0.074 0.000 0.814 101 A HN 0.535 nan 8.150 nan 0.000 0.444 102 F N 1.238 121.132 119.950 -0.092 0.000 2.102 102 F HA -0.057 4.473 4.527 0.005 0.000 0.298 102 F C 2.509 178.169 175.800 -0.234 0.000 1.105 102 F CA 0.910 58.789 58.000 -0.203 0.000 1.239 102 F CB -0.911 37.815 39.000 -0.456 0.000 0.991 102 F HN 0.246 nan 8.300 nan 0.000 0.474 103 A N 0.623 123.228 122.820 -0.358 0.000 1.940 103 A HA -0.159 4.191 4.320 0.049 0.000 0.219 103 A C 2.378 179.786 177.584 -0.294 0.000 1.176 103 A CA 2.012 53.777 52.037 -0.454 0.000 0.631 103 A CB -1.227 17.603 19.000 -0.283 0.000 0.814 103 A HN 0.493 nan 8.150 nan 0.000 0.446 104 I N -1.319 119.164 120.570 -0.144 0.000 2.353 104 I HA -0.245 3.954 4.170 0.049 0.000 0.248 104 I C 2.615 178.679 176.117 -0.088 0.000 1.119 104 I CA 0.913 62.168 61.300 -0.076 0.000 1.417 104 I CB -0.411 37.582 38.000 -0.012 0.000 1.078 104 I HN 0.507 nan 8.210 nan 0.000 0.421 105 C N 1.141 120.391 119.300 -0.083 0.000 2.413 105 C HA -0.149 4.341 4.460 0.049 0.000 0.276 105 C C 2.765 177.690 174.990 -0.108 0.000 1.248 105 C CA 0.938 59.927 59.018 -0.047 0.000 1.742 105 C CB -0.955 26.809 27.740 0.040 0.000 2.017 105 C HN 0.402 nan 8.230 nan 0.000 0.481 106 L N 0.372 121.434 121.223 -0.269 0.000 2.046 106 L HA -0.123 4.247 4.340 0.049 0.000 0.208 106 L C 3.025 179.794 176.870 -0.168 0.000 1.077 106 L CA 1.662 56.309 54.840 -0.322 0.000 0.747 106 L CB -0.907 40.719 42.059 -0.721 0.000 0.896 106 L HN 0.373 nan 8.230 nan 0.000 0.432 107 R N 0.741 121.142 120.500 -0.165 0.000 2.081 107 R HA -0.228 4.141 4.340 0.049 0.000 0.235 107 R C 2.067 178.338 176.300 -0.048 0.000 1.131 107 R CA 1.860 57.902 56.100 -0.096 0.000 0.960 107 R CB -0.138 30.110 30.300 -0.086 0.000 0.856 107 R HN 0.238 nan 8.270 nan 0.000 0.436 108 E N 0.707 120.882 120.200 -0.041 0.000 2.265 108 E HA -0.104 4.276 4.350 0.049 0.000 0.196 108 E C 0.528 177.129 176.600 0.002 0.000 0.996 108 E CA 1.208 57.599 56.400 -0.014 0.000 0.832 108 E CB -0.023 29.672 29.700 -0.008 0.000 0.756 108 E HN 0.329 nan 8.360 nan 0.000 0.491 109 N N -0.127 118.577 118.700 0.006 0.000 2.275 109 N HA 0.091 4.861 4.740 0.049 0.000 0.236 109 N C 0.752 176.307 175.510 0.074 0.000 1.154 109 N CA -0.029 53.045 53.050 0.040 0.000 0.866 109 N CB 0.456 38.971 38.487 0.047 0.000 1.093 109 N HN 0.227 nan 8.380 nan 0.000 0.515 110 L N 0.946 122.200 121.223 0.051 0.000 2.201 110 L HA -0.156 4.213 4.340 0.049 0.000 0.212 110 L C 1.958 178.878 176.870 0.084 0.000 1.105 110 L CA 1.060 55.939 54.840 0.065 0.000 0.775 110 L CB -0.202 41.855 42.059 -0.004 0.000 0.913 110 L HN 0.142 nan 8.230 nan 0.000 0.440 111 D N -1.233 119.202 120.400 0.059 0.000 2.350 111 D HA -0.154 4.516 4.640 0.049 0.000 0.216 111 D C 1.414 177.755 176.300 0.070 0.000 0.968 111 D CA 1.528 55.559 54.000 0.052 0.000 0.894 111 D CB -0.274 40.545 40.800 0.032 0.000 0.909 111 D HN 0.391 nan 8.370 nan 0.000 0.520 112 T N -4.249 110.364 114.554 0.098 0.000 3.145 112 T HA 0.100 4.480 4.350 0.049 0.000 0.281 112 T C 0.203 174.987 174.700 0.141 0.000 1.003 112 T CA -0.858 61.300 62.100 0.096 0.000 0.901 112 T CB -1.035 67.882 68.868 0.082 0.000 1.112 112 T HN 0.085 nan 8.240 nan 0.000 0.535 113 Y N 2.972 123.307 120.300 0.058 0.000 2.721 113 Y HA 0.223 4.799 4.550 0.044 0.000 0.329 113 Y C 0.313 176.276 175.900 0.106 0.000 1.211 113 Y CA -0.208 57.949 58.100 0.094 0.000 1.512 113 Y CB 0.157 38.627 38.460 0.017 0.000 1.249 113 Y HN 0.290 nan 8.280 nan 0.000 0.549 114 N N 4.534 123.081 118.700 -0.254 0.000 2.469 114 N HA 0.223 4.993 4.740 0.049 0.000 0.253 114 N C 0.793 176.065 175.510 -0.398 0.000 0.970 114 N CA 0.153 53.011 53.050 -0.321 0.000 0.940 114 N CB 0.879 39.020 38.487 -0.577 0.000 1.128 114 N HN 0.818 nan 8.380 nan 0.000 0.503 115 K N 1.779 122.074 120.400 -0.175 0.000 2.152 115 K HA -0.150 4.200 4.320 0.049 0.000 0.206 115 K C 2.059 178.546 176.600 -0.189 0.000 1.048 115 K CA 2.040 58.276 56.287 -0.085 0.000 0.933 115 K CB -1.466 31.031 32.500 -0.004 0.000 0.721 115 K HN 0.730 nan 8.250 nan 0.000 0.447 116 S N -0.435 115.097 115.700 -0.280 0.000 2.474 116 S HA 0.207 4.707 4.470 0.049 0.000 0.235 116 S C 1.728 176.249 174.600 -0.131 0.000 0.997 116 S CA 1.082 59.145 58.200 -0.229 0.000 0.949 116 S CB -0.271 62.744 63.200 -0.308 0.000 0.766 116 S HN 0.388 nan 8.310 nan 0.000 0.517 117 F N 0.864 120.573 119.950 -0.400 0.000 2.776 117 F HA 0.309 4.864 4.527 0.048 0.000 0.300 117 F C 2.036 177.355 175.800 -0.802 0.000 1.116 117 F CA -0.893 56.703 58.000 -0.673 0.000 1.375 117 F CB -0.411 37.901 39.000 -1.148 0.000 1.109 117 F HN 0.218 nan 8.300 nan 0.000 0.585 118 R N 0.104 120.359 120.500 -0.409 0.000 2.112 118 R HA -0.205 4.165 4.340 0.049 0.000 0.242 118 R C -0.174 175.925 176.300 -0.335 0.000 1.137 118 R CA 1.715 57.600 56.100 -0.357 0.000 0.944 118 R CB -0.271 29.684 30.300 -0.574 0.000 0.857 118 R HN 0.118 nan 8.270 nan 0.000 0.435 119 Y N 0.079 120.419 120.300 0.067 0.000 2.944 119 Y HA 0.260 4.841 4.550 0.051 0.000 0.335 119 Y C -0.624 175.324 175.900 0.080 0.000 1.075 119 Y CA -1.072 57.073 58.100 0.075 0.000 1.240 119 Y CB 0.280 38.772 38.460 0.054 0.000 1.167 119 Y HN 0.122 nan 8.280 nan 0.000 0.555 120 H N 1.688 120.801 119.070 0.071 0.000 2.505 120 H HA 0.418 5.005 4.556 0.052 0.000 0.351 120 H C -0.447 174.898 175.328 0.029 0.000 1.151 120 H CA -0.630 55.425 56.048 0.011 0.000 1.339 120 H CB 1.056 30.756 29.762 -0.102 0.000 1.483 120 H HN 0.596 nan 8.280 nan 0.000 0.558 121 L N 5.726 126.566 121.223 -0.639 0.000 2.395 121 L HA 0.071 4.441 4.340 0.049 0.000 0.268 121 L C 1.357 178.037 176.870 -0.317 0.000 1.223 121 L CA -0.052 54.563 54.840 -0.375 0.000 1.093 121 L CB 0.021 41.882 42.059 -0.329 0.000 1.349 121 L HN 0.726 nan 8.230 nan 0.000 0.427 122 K N 1.552 121.912 120.400 -0.068 0.000 2.113 122 K HA -0.173 4.176 4.320 0.049 0.000 0.208 122 K C -0.653 175.957 176.600 0.017 0.000 1.047 122 K CA 1.256 57.576 56.287 0.056 0.000 0.928 122 K CB -0.852 31.696 32.500 0.080 0.000 0.716 122 K HN 0.467 nan 8.250 nan 0.000 0.446 123 P HA -0.133 nan 4.420 nan 0.000 0.223 123 P C 1.163 178.455 177.300 -0.013 0.000 1.144 123 P CA 1.318 64.412 63.100 -0.010 0.000 0.783 123 P CB -0.017 31.673 31.700 -0.017 0.000 0.771 124 S N -2.755 112.924 115.700 -0.036 0.000 2.562 124 S HA -0.003 4.496 4.470 0.049 0.000 0.221 124 S C 1.048 175.660 174.600 0.021 0.000 0.975 124 S CA -0.230 57.955 58.200 -0.024 0.000 0.918 124 S CB -1.367 61.791 63.200 -0.069 0.000 0.772 124 S HN 0.045 nan 8.310 nan 0.000 0.531 129 K N 1.044 121.456 120.400 0.021 0.000 2.382 129 K HA 0.221 4.571 4.320 0.049 0.000 0.275 129 K C 0.040 176.657 176.600 0.027 0.000 1.009 129 K CA 0.283 56.589 56.287 0.032 0.000 0.970 129 K CB 1.058 33.574 32.500 0.027 0.000 0.934 129 K HN 0.648 nan 8.250 nan 0.000 0.479 130 T N 0.694 115.277 114.554 0.048 0.000 2.943 130 T HA 0.145 4.525 4.350 0.049 0.000 0.284 130 T C 1.032 175.753 174.700 0.036 0.000 1.015 130 T CA -0.391 61.723 62.100 0.024 0.000 1.042 130 T CB 1.028 69.900 68.868 0.008 0.000 1.055 130 T HN 0.700 nan 8.240 nan 0.000 0.500 131 S N 1.617 117.323 115.700 0.010 0.000 2.517 131 S HA 0.169 4.669 4.470 0.049 0.000 0.214 131 S C 0.604 175.220 174.600 0.027 0.000 0.991 131 S CA -0.330 57.881 58.200 0.017 0.000 0.906 131 S CB -0.250 62.952 63.200 0.002 0.000 0.789 131 S HN 0.829 nan 8.310 nan 0.000 0.513 132 E N 1.856 122.066 120.200 0.015 0.000 2.384 132 E HA 0.073 4.452 4.350 0.049 0.000 0.266 132 E C -0.288 176.396 176.600 0.140 0.000 1.012 132 E CA -0.146 56.271 56.400 0.028 0.000 0.901 132 E CB 0.447 30.090 29.700 -0.094 0.000 0.967 132 E HN 0.466 nan 8.360 nan 0.000 0.435 133 Q N 2.562 122.431 119.800 0.115 0.000 2.199 133 Q HA 0.283 4.652 4.340 0.049 0.000 0.232 133 Q C -0.213 175.884 176.000 0.161 0.000 0.969 133 Q CA -1.034 54.840 55.803 0.119 0.000 0.925 133 Q CB 1.536 30.310 28.738 0.061 0.000 1.198 133 Q HN 0.617 nan 8.270 nan 0.000 0.494 134 C N 0.000 119.353 119.300 0.088 0.000 2.653 134 C HA 0.000 4.490 4.460 0.049 0.000 0.325 134 C CA 0.000 59.045 59.018 0.045 0.000 1.963 134 C CB 0.000 27.703 27.740 -0.062 0.000 2.134 134 C HN 0.000 nan 8.230 nan 0.000 0.568