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 2qhl_1_A DATA FIRST_RESID 2 DATA SEQUENCE DIKELHVKTV KRGENVTMEc SMSKVKDKDK LAWYRQSFGK VPQYFVRYYS DATA SEQUENCE SNSGYKFAEG FKDSRFSMTV NDQKFDLNII GTREDDGGEY FcGEVEGNTI DATA SEQUENCE KFTSGTRLQF 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.302 176.300 0.003 0.000 2.045 2 D CA 0.000 54.001 54.000 0.001 0.000 0.868 2 D CB 0.000 40.798 40.800 -0.004 0.000 0.688 3 I N 1.477 122.049 120.570 0.005 0.000 2.337 3 I HA 0.277 4.448 4.170 0.001 0.000 0.291 3 I C 0.139 176.266 176.117 0.017 0.000 1.046 3 I CA -0.585 60.718 61.300 0.006 0.000 1.324 3 I CB 0.699 38.698 38.000 -0.000 0.000 1.409 3 I HN 0.102 nan 8.210 nan 0.000 0.494 4 K N 5.456 125.867 120.400 0.020 0.000 2.298 4 K HA 0.155 4.476 4.320 0.001 0.000 0.280 4 K C -0.333 176.295 176.600 0.047 0.000 1.032 4 K CA -0.381 55.927 56.287 0.035 0.000 0.958 4 K CB 0.568 33.087 32.500 0.033 0.000 0.978 4 K HN 0.515 nan 8.250 nan 0.000 0.472 5 E N 2.700 122.942 120.200 0.069 0.000 2.354 5 E HA 0.135 4.486 4.350 0.001 0.000 0.269 5 E C -0.368 176.304 176.600 0.119 0.000 1.036 5 E CA -0.199 56.256 56.400 0.093 0.000 0.876 5 E CB 0.598 30.361 29.700 0.105 0.000 1.009 5 E HN 0.383 nan 8.360 nan 0.000 0.416 6 L N 2.950 124.256 121.223 0.139 0.000 2.461 6 L HA 0.114 4.455 4.340 0.001 0.000 0.272 6 L C 0.601 177.615 176.870 0.240 0.000 1.197 6 L CA 0.005 54.951 54.840 0.176 0.000 0.836 6 L CB 0.164 42.349 42.059 0.211 0.000 1.105 6 L HN 0.499 nan 8.230 nan 0.000 0.477 7 H N 1.037 120.190 119.070 0.137 0.000 2.764 7 H HA 0.189 4.746 4.556 0.001 0.000 0.341 7 H C -0.567 174.816 175.328 0.091 0.000 1.072 7 H CA -0.813 55.296 56.048 0.101 0.000 1.444 7 H CB 1.117 30.939 29.762 0.100 0.000 1.458 7 H HN 0.234 nan 8.280 nan 0.000 0.572 8 V N 4.970 124.986 119.914 0.170 0.000 2.370 8 V HA 0.182 4.303 4.120 0.001 0.000 0.283 8 V C -0.042 176.079 176.094 0.044 0.000 1.023 8 V CA -0.583 61.777 62.300 0.100 0.000 0.857 8 V CB 1.152 33.018 31.823 0.072 0.000 0.985 8 V HN 0.713 nan 8.190 nan 0.000 0.443 9 K N 2.998 123.409 120.400 0.019 0.000 2.483 9 K HA 0.500 4.821 4.320 0.001 0.000 0.256 9 K C -0.626 175.908 176.600 -0.110 0.000 0.961 9 K CA -0.475 55.783 56.287 -0.047 0.000 0.873 9 K CB 1.929 34.395 32.500 -0.056 0.000 1.107 9 K HN 0.613 nan 8.250 nan 0.000 0.432 10 T N 2.672 117.155 114.554 -0.119 0.000 2.733 10 T HA 0.310 4.661 4.350 0.001 0.000 0.294 10 T C 0.056 174.619 174.700 -0.229 0.000 0.956 10 T CA -0.671 61.328 62.100 -0.169 0.000 0.987 10 T CB 0.627 69.438 68.868 -0.095 0.000 0.920 10 T HN 0.388 nan 8.240 nan 0.000 0.470 11 V N 1.228 120.892 119.914 -0.418 0.000 3.046 11 V HA 0.728 4.849 4.120 0.001 0.000 0.316 11 V C -0.628 175.245 176.094 -0.368 0.000 1.104 11 V CA -1.357 60.695 62.300 -0.413 0.000 1.006 11 V CB 1.911 33.430 31.823 -0.507 0.000 1.058 11 V HN 0.654 nan 8.190 nan 0.000 0.440 12 K N 0.911 121.228 120.400 -0.140 0.000 2.156 12 K HA 0.520 4.840 4.320 0.001 0.000 0.250 12 K C -0.281 176.422 176.600 0.173 0.000 0.955 12 K CA -0.886 55.429 56.287 0.046 0.000 0.855 12 K CB 1.912 34.426 32.500 0.023 0.000 1.101 12 K HN 0.741 nan 8.250 nan 0.000 0.434 13 R N 0.520 121.186 120.500 0.275 0.000 2.504 13 R HA -0.090 4.250 4.340 0.001 0.000 0.291 13 R C 0.671 177.030 176.300 0.097 0.000 0.974 13 R CA 1.798 58.022 56.100 0.208 0.000 1.077 13 R CB -0.246 30.110 30.300 0.092 0.000 0.926 13 R HN 0.968 nan 8.270 nan 0.000 0.407 14 G N 2.702 111.546 108.800 0.074 0.000 2.241 14 G HA2 -0.324 3.636 3.960 0.001 0.000 0.244 14 G HA3 -0.324 3.636 3.960 0.001 0.000 0.244 14 G C 0.122 175.024 174.900 0.002 0.000 0.998 14 G CA 0.306 45.420 45.100 0.023 0.000 0.621 14 G HN 0.686 nan 8.290 nan 0.000 0.519 15 E N 0.945 121.147 120.200 0.004 0.000 2.418 15 E HA 0.296 4.647 4.350 0.001 0.000 0.261 15 E C -0.148 176.417 176.600 -0.058 0.000 1.070 15 E CA -0.382 55.997 56.400 -0.035 0.000 0.931 15 E CB 0.199 29.864 29.700 -0.058 0.000 0.954 15 E HN 0.317 nan 8.360 nan 0.000 0.439 16 N N 2.007 120.664 118.700 -0.071 0.000 2.421 16 N HA 0.299 5.040 4.740 0.001 0.000 0.285 16 N C -1.240 174.200 175.510 -0.116 0.000 1.027 16 N CA -0.383 52.610 53.050 -0.095 0.000 0.918 16 N CB 1.872 40.313 38.487 -0.076 0.000 1.152 16 N HN 0.131 nan 8.380 nan 0.000 0.485 17 V N 1.119 120.938 119.914 -0.159 0.000 2.735 17 V HA 0.551 4.672 4.120 0.001 0.000 0.310 17 V C -0.102 175.874 176.094 -0.197 0.000 1.061 17 V CA -0.518 61.675 62.300 -0.178 0.000 0.913 17 V CB 2.243 33.933 31.823 -0.222 0.000 1.005 17 V HN 0.619 nan 8.190 nan 0.000 0.428 18 T N 5.397 119.856 114.554 -0.158 0.000 2.879 18 T HA 0.606 4.957 4.350 0.001 0.000 0.290 18 T C -0.542 174.082 174.700 -0.126 0.000 0.993 18 T CA -0.391 61.614 62.100 -0.159 0.000 0.975 18 T CB 1.246 70.056 68.868 -0.095 0.000 0.981 18 T HN 0.486 nan 8.240 nan 0.000 0.439 19 M N 2.736 122.214 119.600 -0.204 0.000 2.227 19 M HA 0.403 4.884 4.480 0.001 0.000 0.335 19 M C 0.020 176.367 176.300 0.079 0.000 1.053 19 M CA -0.668 54.566 55.300 -0.110 0.000 0.973 19 M CB 1.742 34.133 32.600 -0.348 0.000 1.623 19 M HN 0.466 nan 8.290 nan 0.000 0.434 20 E N 1.393 121.756 120.200 0.271 0.000 2.266 20 E HA 0.465 4.816 4.350 0.001 0.000 0.277 20 E C -1.281 175.579 176.600 0.433 0.000 1.018 20 E CA -0.509 56.076 56.400 0.309 0.000 0.840 20 E CB 2.231 32.079 29.700 0.246 0.000 1.082 20 E HN 0.641 nan 8.360 nan 0.000 0.395 21 c N 2.346 121.180 118.600 0.390 0.000 2.642 21 c HA 0.376 4.946 4.570 0.001 0.000 0.344 21 c C -0.335 173.888 174.090 0.222 0.000 1.110 21 c CA -0.437 56.048 56.329 0.260 0.000 1.298 21 c CB 1.115 43.766 42.510 0.235 0.000 1.827 21 c HN 0.736 nan 8.230 nan 0.000 0.467 22 S N 5.205 120.982 115.700 0.127 0.000 2.541 22 S HA 0.470 4.941 4.470 0.001 0.000 0.283 22 S C 1.035 175.670 174.600 0.058 0.000 1.196 22 S CA -0.609 57.651 58.200 0.099 0.000 1.062 22 S CB 0.883 64.123 63.200 0.067 0.000 1.009 22 S HN 0.778 nan 8.310 nan 0.000 0.502 23 M N 3.321 122.952 119.600 0.053 0.000 2.562 23 M HA 0.022 4.503 4.480 0.001 0.000 0.257 23 M C 2.229 178.509 176.300 -0.033 0.000 1.099 23 M CA 0.531 55.824 55.300 -0.011 0.000 1.099 23 M CB -1.786 30.814 32.600 0.001 0.000 1.427 23 M HN 0.788 nan 8.290 nan 0.000 0.489 24 S N 1.518 117.214 115.700 -0.007 0.000 2.378 24 S HA -0.195 4.276 4.470 0.001 0.000 0.229 24 S C 1.615 176.197 174.600 -0.031 0.000 1.052 24 S CA 1.742 59.936 58.200 -0.011 0.000 1.084 24 S CB 0.057 63.259 63.200 0.003 0.000 0.950 24 S HN 0.536 nan 8.310 nan 0.000 0.440 25 K N 0.279 120.654 120.400 -0.042 0.000 2.414 25 K HA 0.308 4.628 4.320 0.001 0.000 0.204 25 K C -0.604 175.949 176.600 -0.079 0.000 1.026 25 K CA -0.237 56.019 56.287 -0.052 0.000 1.108 25 K CB 1.194 33.669 32.500 -0.042 0.000 0.855 25 K HN 0.151 nan 8.250 nan 0.000 0.517 26 V N 2.447 122.301 119.914 -0.101 0.000 2.585 26 V HA -0.031 4.090 4.120 0.001 0.000 0.296 26 V C 1.445 177.455 176.094 -0.141 0.000 1.035 26 V CA 0.505 62.718 62.300 -0.146 0.000 1.084 26 V CB 1.227 32.929 31.823 -0.202 0.000 0.953 26 V HN 0.277 nan 8.190 nan 0.000 0.483 27 K N 2.626 122.941 120.400 -0.142 0.000 2.168 27 K HA 0.035 4.356 4.320 0.001 0.000 0.201 27 K C 0.239 176.754 176.600 -0.142 0.000 1.049 27 K CA 0.704 56.917 56.287 -0.123 0.000 0.974 27 K CB 0.386 32.822 32.500 -0.106 0.000 0.792 27 K HN 0.749 nan 8.250 nan 0.000 0.463 28 D N 0.441 120.735 120.400 -0.177 0.000 2.479 28 D HA 0.154 4.795 4.640 0.001 0.000 0.246 28 D C -0.171 175.959 176.300 -0.283 0.000 1.336 28 D CA -0.188 53.697 54.000 -0.190 0.000 0.967 28 D CB 1.542 42.258 40.800 -0.140 0.000 1.275 28 D HN -0.047 nan 8.370 nan 0.000 0.577 29 K N 1.324 121.477 120.400 -0.411 0.000 2.152 29 K HA -0.107 4.214 4.320 0.001 0.000 0.206 29 K C 0.789 177.031 176.600 -0.597 0.000 1.048 29 K CA 0.883 56.716 56.287 -0.756 0.000 0.933 29 K CB 0.325 32.033 32.500 -1.321 0.000 0.721 29 K HN 0.368 nan 8.250 nan 0.000 0.447 30 D N 0.758 121.010 120.400 -0.246 0.000 2.309 30 D HA -0.102 4.538 4.640 0.001 0.000 0.212 30 D C 1.060 177.334 176.300 -0.043 0.000 0.968 30 D CA 1.083 55.095 54.000 0.019 0.000 0.882 30 D CB 0.144 40.976 40.800 0.053 0.000 0.918 30 D HN -0.012 nan 8.370 nan 0.000 0.503 31 K N -0.193 120.121 120.400 -0.143 0.000 2.417 31 K HA 0.246 4.567 4.320 0.001 0.000 0.196 31 K C 0.327 176.823 176.600 -0.172 0.000 1.023 31 K CA -0.097 56.108 56.287 -0.138 0.000 1.122 31 K CB 0.293 32.707 32.500 -0.144 0.000 0.850 31 K HN 0.094 nan 8.250 nan 0.000 0.521 32 L N 0.687 121.761 121.223 -0.250 0.000 2.312 32 L HA 0.568 4.909 4.340 0.001 0.000 0.281 32 L C -0.266 176.510 176.870 -0.157 0.000 1.070 32 L CA -0.757 53.876 54.840 -0.345 0.000 0.805 32 L CB 1.422 42.991 42.059 -0.816 0.000 1.174 32 L HN 0.051 nan 8.230 nan 0.000 0.434 33 A N 2.871 125.720 122.820 0.048 0.000 2.612 33 A HA 0.601 4.921 4.320 0.001 0.000 0.293 33 A C -2.209 175.535 177.584 0.267 0.000 1.075 33 A CA -0.578 51.595 52.037 0.227 0.000 0.680 33 A CB 0.815 19.813 19.000 -0.003 0.000 1.279 33 A HN 0.644 nan 8.150 nan 0.000 0.411 34 W N 0.031 121.401 121.300 0.116 0.000 2.438 34 W HA 0.660 5.320 4.660 0.001 0.000 0.324 34 W C -0.859 175.605 176.519 -0.092 0.000 1.119 34 W CA 0.427 57.837 57.345 0.108 0.000 1.221 34 W CB 1.169 30.554 29.460 -0.124 0.000 1.253 34 W HN 0.586 nan 8.180 nan 0.000 0.555 35 Y N 1.957 122.669 120.300 0.688 0.000 2.393 35 Y HA 0.466 5.017 4.550 0.001 0.000 0.341 35 Y C 0.212 176.405 175.900 0.487 0.000 0.988 35 Y CA -1.339 57.124 58.100 0.604 0.000 1.078 35 Y CB 1.688 40.496 38.460 0.580 0.000 1.203 35 Y HN 0.233 nan 8.280 nan 0.000 0.453 36 R N 2.625 123.360 120.500 0.391 0.000 2.460 36 R HA 0.390 4.731 4.340 0.001 0.000 0.303 36 R C -1.251 174.943 176.300 -0.176 0.000 0.968 36 R CA -0.627 55.369 56.100 -0.175 0.000 0.889 36 R CB 1.266 31.289 30.300 -0.462 0.000 1.123 36 R HN 0.805 nan 8.270 nan 0.000 0.455 37 Q N 2.997 122.573 119.800 -0.373 0.000 2.397 37 Q HA 0.256 4.597 4.340 0.001 0.000 0.260 37 Q C -1.265 174.622 176.000 -0.188 0.000 1.002 37 Q CA -0.454 55.240 55.803 -0.181 0.000 0.716 37 Q CB 1.762 30.458 28.738 -0.070 0.000 1.258 37 Q HN 0.703 nan 8.270 nan 0.000 0.477 38 S N 2.491 118.124 115.700 -0.111 0.000 2.585 38 S HA 0.182 4.652 4.470 0.001 0.000 0.273 38 S C -0.164 174.463 174.600 0.045 0.000 1.339 38 S CA -0.434 57.751 58.200 -0.025 0.000 1.028 38 S CB 0.270 63.466 63.200 -0.006 0.000 0.906 38 S HN 0.568 nan 8.310 nan 0.000 0.528 39 F N 2.232 122.169 119.950 -0.023 0.000 2.612 39 F HA 0.347 4.875 4.527 0.002 0.000 0.389 39 F C 1.457 177.260 175.800 0.005 0.000 1.055 39 F CA 1.288 59.288 58.000 0.000 0.000 1.232 39 F CB -0.332 38.675 39.000 0.011 0.000 1.044 39 F HN 0.818 nan 8.300 nan 0.000 0.560 40 G N 3.545 111.993 108.800 -0.587 0.000 2.179 40 G HA2 -0.246 3.714 3.960 0.001 0.000 0.260 40 G HA3 -0.246 3.714 3.960 0.001 0.000 0.260 40 G C 0.076 174.888 174.900 -0.147 0.000 0.977 40 G CA 0.193 45.069 45.100 -0.373 0.000 0.641 40 G HN 0.578 nan 8.290 nan 0.000 0.533 41 K N 0.201 120.543 120.400 -0.096 0.000 2.166 41 K HA 0.677 4.998 4.320 0.001 0.000 0.245 41 K C 0.480 177.070 176.600 -0.017 0.000 0.967 41 K CA -0.910 55.356 56.287 -0.036 0.000 0.863 41 K CB 2.040 34.534 32.500 -0.010 0.000 1.107 41 K HN 0.133 nan 8.250 nan 0.000 0.436 42 V N 3.120 123.042 119.914 0.014 0.000 2.585 42 V HA 0.054 4.174 4.120 0.001 0.000 0.296 42 V C -1.951 174.198 176.094 0.092 0.000 1.035 42 V CA -1.213 61.117 62.300 0.051 0.000 1.084 42 V CB -0.034 31.825 31.823 0.061 0.000 0.953 42 V HN 0.595 nan 8.190 nan 0.000 0.483 43 P HA 0.147 nan 4.420 nan 0.000 0.267 43 P C -0.670 176.808 177.300 0.297 0.000 1.201 43 P CA 0.110 63.351 63.100 0.235 0.000 0.775 43 P CB 0.381 32.281 31.700 0.334 0.000 0.854 44 Q N 1.338 121.344 119.800 0.343 0.000 2.315 44 Q HA 0.318 4.659 4.340 0.001 0.000 0.273 44 Q C -1.302 174.923 176.000 0.374 0.000 1.053 44 Q CA -1.058 54.954 55.803 0.349 0.000 0.817 44 Q CB 1.212 30.060 28.738 0.184 0.000 1.326 44 Q HN 0.471 nan 8.270 nan 0.000 0.423 45 Y N 3.561 123.943 120.300 0.137 0.000 2.497 45 Y HA 0.264 4.814 4.550 0.001 0.000 0.334 45 Y C -0.345 175.559 175.900 0.007 0.000 1.199 45 Y CA 0.239 58.144 58.100 -0.325 0.000 1.425 45 Y CB 0.394 38.532 38.460 -0.538 0.000 1.291 45 Y HN 0.692 nan 8.280 nan 0.000 0.562 46 F N 2.718 122.391 119.950 -0.463 0.000 2.880 46 F HA 0.525 5.052 4.527 0.001 0.000 0.346 46 F C -1.323 174.245 175.800 -0.387 0.000 1.054 46 F CA -0.292 57.329 58.000 -0.631 0.000 1.151 46 F CB 0.214 38.767 39.000 -0.744 0.000 1.066 46 F HN 0.489 nan 8.300 nan 0.000 0.566 47 V N 2.987 122.469 119.914 -0.720 0.000 2.891 47 V HA 0.624 4.745 4.120 0.001 0.000 0.304 47 V C -1.332 174.797 176.094 0.059 0.000 1.171 47 V CA -0.752 61.325 62.300 -0.370 0.000 0.943 47 V CB 2.223 33.605 31.823 -0.735 0.000 1.037 47 V HN 0.499 nan 8.190 nan 0.000 0.427 48 R N 4.465 125.099 120.500 0.224 0.000 2.854 48 R HA 0.574 4.915 4.340 0.001 0.000 0.271 48 R C -1.198 175.357 176.300 0.425 0.000 0.994 48 R CA -0.769 55.522 56.100 0.318 0.000 0.945 48 R CB 1.573 31.970 30.300 0.163 0.000 1.194 48 R HN 0.690 nan 8.270 nan 0.000 0.476 49 Y N 1.558 122.025 120.300 0.278 0.000 2.597 49 Y HA 0.134 4.684 4.550 0.001 0.000 0.336 49 Y C -1.192 174.852 175.900 0.240 0.000 1.216 49 Y CA 0.671 58.912 58.100 0.235 0.000 1.463 49 Y CB 0.476 38.847 38.460 -0.149 0.000 1.303 49 Y HN 0.617 nan 8.280 nan 0.000 0.576 50 Y N 3.991 123.912 120.300 -0.632 0.000 2.479 50 Y HA 0.277 4.827 4.550 0.001 0.000 0.338 50 Y C -0.850 174.626 175.900 -0.708 0.000 1.055 50 Y CA -1.302 56.521 58.100 -0.462 0.000 1.023 50 Y CB 1.639 39.981 38.460 -0.197 0.000 1.287 50 Y HN 0.568 nan 8.280 nan 0.000 0.447 51 S N 4.569 119.510 115.700 -1.265 0.000 2.503 51 S HA 0.549 5.019 4.470 0.001 0.000 0.317 51 S C -0.649 173.498 174.600 -0.755 0.000 1.162 51 S CA 0.684 58.399 58.200 -0.808 0.000 1.124 51 S CB -1.192 61.749 63.200 -0.431 0.000 1.207 51 S HN 0.847 nan 8.310 nan 0.000 0.538 52 S N 3.920 119.386 115.700 -0.390 0.000 2.636 52 S HA 0.409 4.880 4.470 0.001 0.000 0.268 52 S C 0.390 174.932 174.600 -0.096 0.000 1.159 52 S CA -0.970 57.135 58.200 -0.158 0.000 0.815 52 S CB 0.503 63.709 63.200 0.010 0.000 1.130 52 S HN 0.425 nan 8.310 nan 0.000 0.471 53 N N 1.759 120.432 118.700 -0.045 0.000 2.166 53 N HA -0.078 4.663 4.740 0.001 0.000 0.186 53 N C 1.989 177.494 175.510 -0.009 0.000 1.019 53 N CA 1.955 54.994 53.050 -0.019 0.000 0.856 53 N CB -0.591 37.893 38.487 -0.005 0.000 0.993 53 N HN 0.777 nan 8.380 nan 0.000 0.426 54 S N -1.397 114.273 115.700 -0.049 0.000 2.395 54 S HA 0.139 4.609 4.470 0.001 0.000 0.225 54 S C 1.633 176.261 174.600 0.046 0.000 1.027 54 S CA 1.054 59.226 58.200 -0.047 0.000 0.965 54 S CB -0.178 62.862 63.200 -0.266 0.000 0.812 54 S HN 0.439 nan 8.310 nan 0.000 0.482 55 G N 0.257 109.019 108.800 -0.062 0.000 2.159 55 G HA2 -0.156 3.804 3.960 0.001 0.000 0.227 55 G HA3 -0.156 3.804 3.960 0.001 0.000 0.227 55 G C -0.104 174.809 174.900 0.022 0.000 0.986 55 G CA 0.213 45.276 45.100 -0.062 0.000 0.651 55 G HN 1.256 nan 8.290 nan 0.000 0.523 56 Y N -2.166 118.081 120.300 -0.089 0.000 2.624 56 Y HA 0.820 5.371 4.550 0.001 0.000 0.334 56 Y C -0.738 175.099 175.900 -0.105 0.000 1.155 56 Y CA -1.510 56.545 58.100 -0.075 0.000 1.046 56 Y CB 1.123 39.495 38.460 -0.146 0.000 1.316 56 Y HN 0.163 nan 8.280 nan 0.000 0.457 57 K N 2.168 122.567 120.400 -0.002 0.000 2.443 57 K HA 0.547 4.868 4.320 0.001 0.000 0.252 57 K C -1.839 174.736 176.600 -0.042 0.000 0.933 57 K CA -0.660 55.590 56.287 -0.062 0.000 0.792 57 K CB 1.303 33.783 32.500 -0.035 0.000 1.185 57 K HN 0.601 nan 8.250 nan 0.000 0.425 58 F N 2.027 122.075 119.950 0.164 0.000 2.450 58 F HA 0.281 4.809 4.527 0.001 0.000 0.339 58 F C 1.102 176.942 175.800 0.066 0.000 1.146 58 F CA -0.017 58.056 58.000 0.122 0.000 1.267 58 F CB 0.753 39.892 39.000 0.232 0.000 1.178 58 F HN 0.581 nan 8.300 nan 0.000 0.585 59 A N 1.971 124.864 122.820 0.121 0.000 2.483 59 A HA 0.051 4.372 4.320 0.001 0.000 0.238 59 A C 0.352 177.993 177.584 0.096 0.000 1.070 59 A CA -0.469 51.505 52.037 -0.104 0.000 0.770 59 A CB -0.193 18.446 19.000 -0.601 0.000 1.008 59 A HN 0.795 nan 8.150 nan 0.000 0.497 60 E N 0.380 120.634 120.200 0.090 0.000 2.493 60 E HA 0.301 4.652 4.350 0.001 0.000 0.255 60 E C 1.244 177.886 176.600 0.071 0.000 0.999 60 E CA 1.115 57.567 56.400 0.087 0.000 0.934 60 E CB -0.088 29.660 29.700 0.081 0.000 0.940 60 E HN 1.302 nan 8.360 nan 0.000 0.473 61 G N 4.180 113.020 108.800 0.068 0.000 2.259 61 G HA2 -0.290 3.670 3.960 0.001 0.000 0.217 61 G HA3 -0.290 3.670 3.960 0.001 0.000 0.217 61 G C -0.125 174.793 174.900 0.030 0.000 1.001 61 G CA -0.074 45.049 45.100 0.038 0.000 0.627 61 G HN 0.555 nan 8.290 nan 0.000 0.501 62 F N 2.049 121.962 119.950 -0.062 0.000 2.405 62 F HA 0.701 5.229 4.527 0.001 0.000 0.355 62 F C 0.938 176.619 175.800 -0.198 0.000 1.121 62 F CA -0.246 57.681 58.000 -0.122 0.000 1.112 62 F CB 1.128 40.096 39.000 -0.054 0.000 1.126 62 F HN -0.074 nan 8.300 nan 0.000 0.481 63 K N 3.624 123.635 120.400 -0.648 0.000 2.665 63 K HA 0.049 4.369 4.320 0.001 0.000 0.194 63 K C -0.904 175.402 176.600 -0.489 0.000 1.135 63 K CA -0.322 55.707 56.287 -0.429 0.000 1.089 63 K CB 0.291 32.652 32.500 -0.232 0.000 0.817 63 K HN 0.465 nan 8.250 nan 0.000 0.506 64 D N 1.554 121.485 120.400 -0.781 0.000 2.338 64 D HA -0.002 4.639 4.640 0.001 0.000 0.255 64 D C 1.059 177.309 176.300 -0.083 0.000 1.237 64 D CA 0.195 53.955 54.000 -0.399 0.000 0.883 64 D CB 1.282 41.817 40.800 -0.442 0.000 1.087 64 D HN 0.215 nan 8.370 nan 0.000 0.485 65 S N 3.864 119.541 115.700 -0.038 0.000 2.469 65 S HA -0.134 4.337 4.470 0.001 0.000 0.238 65 S C 1.566 176.227 174.600 0.103 0.000 0.998 65 S CA 0.464 58.686 58.200 0.036 0.000 0.957 65 S CB -0.022 63.188 63.200 0.017 0.000 0.764 65 S HN 0.502 nan 8.310 nan 0.000 0.514 66 R N -0.316 120.259 120.500 0.124 0.000 2.235 66 R HA 0.232 4.572 4.340 0.001 0.000 0.213 66 R C -0.431 175.881 176.300 0.020 0.000 1.059 66 R CA 0.395 56.526 56.100 0.052 0.000 0.997 66 R CB -0.128 30.163 30.300 -0.015 0.000 0.884 66 R HN 0.425 nan 8.270 nan 0.000 0.462 67 F N 0.506 120.524 119.950 0.113 0.000 2.404 67 F HA 0.201 4.728 4.527 0.001 0.000 0.339 67 F C 0.752 176.754 175.800 0.335 0.000 1.105 67 F CA -0.350 57.783 58.000 0.222 0.000 1.087 67 F CB 1.523 40.778 39.000 0.424 0.000 1.143 67 F HN -0.082 nan 8.300 nan 0.000 0.491 68 S N 3.210 119.092 115.700 0.304 0.000 2.752 68 S HA 0.804 5.275 4.470 0.001 0.000 0.284 68 S C -1.080 173.321 174.600 -0.330 0.000 1.189 68 S CA -1.099 57.185 58.200 0.141 0.000 0.835 68 S CB 2.061 65.354 63.200 0.154 0.000 1.192 68 S HN 0.518 nan 8.310 nan 0.000 0.506 69 M N 0.900 120.032 119.600 -0.781 0.000 2.550 69 M HA 0.458 4.938 4.480 0.001 0.000 0.292 69 M C -1.334 174.764 176.300 -0.335 0.000 1.221 69 M CA -0.457 54.403 55.300 -0.733 0.000 0.873 69 M CB 2.801 34.699 32.600 -1.169 0.000 1.727 69 M HN 0.739 nan 8.290 nan 0.000 0.459 70 T N 2.191 116.629 114.554 -0.193 0.000 2.801 70 T HA 0.544 4.894 4.350 0.001 0.000 0.306 70 T C -0.623 174.098 174.700 0.036 0.000 1.020 70 T CA -0.455 61.627 62.100 -0.030 0.000 0.948 70 T CB 0.507 69.365 68.868 -0.016 0.000 0.962 70 T HN 0.362 nan 8.240 nan 0.000 0.465 71 V N 5.447 125.437 119.914 0.127 0.000 2.444 71 V HA 0.664 4.785 4.120 0.001 0.000 0.294 71 V C -0.324 175.901 176.094 0.219 0.000 1.022 71 V CA -0.909 61.541 62.300 0.249 0.000 0.850 71 V CB 1.382 33.425 31.823 0.366 0.000 0.992 71 V HN 1.041 nan 8.190 nan 0.000 0.426 72 N N 1.786 120.617 118.700 0.218 0.000 3.449 72 N HA 0.310 5.050 4.740 0.001 0.000 0.312 72 N C -0.018 175.579 175.510 0.144 0.000 1.582 72 N CA -0.731 52.415 53.050 0.159 0.000 0.850 72 N CB 0.530 39.084 38.487 0.111 0.000 1.822 72 N HN 0.137 nan 8.380 nan 0.000 0.577 73 D N -1.017 119.441 120.400 0.096 0.000 2.348 73 D HA -0.005 4.636 4.640 0.001 0.000 0.216 73 D C 0.653 176.987 176.300 0.056 0.000 0.970 73 D CA 1.204 55.243 54.000 0.065 0.000 0.889 73 D CB 0.137 40.962 40.800 0.042 0.000 0.912 73 D HN 0.438 nan 8.370 nan 0.000 0.524 74 Q N -0.514 119.330 119.800 0.074 0.000 2.442 74 Q HA 0.142 4.482 4.340 0.001 0.000 0.228 74 Q C 0.139 176.198 176.000 0.098 0.000 0.902 74 Q CA 0.571 56.416 55.803 0.069 0.000 0.933 74 Q CB 0.696 29.471 28.738 0.062 0.000 1.071 74 Q HN -0.127 nan 8.270 nan 0.000 0.562 75 K N -0.303 120.179 120.400 0.136 0.000 2.385 75 K HA 0.388 4.708 4.320 0.001 0.000 0.248 75 K C -1.367 175.411 176.600 0.296 0.000 0.955 75 K CA -0.721 55.675 56.287 0.181 0.000 0.816 75 K CB 1.544 34.127 32.500 0.139 0.000 1.250 75 K HN -0.029 nan 8.250 nan 0.000 0.434 76 F N 2.151 122.191 119.950 0.149 0.000 2.564 76 F HA 0.277 4.805 4.527 0.001 0.000 0.329 76 F C -1.019 174.994 175.800 0.354 0.000 1.458 76 F CA -0.915 57.214 58.000 0.215 0.000 1.117 76 F CB 0.460 39.559 39.000 0.166 0.000 1.383 76 F HN 0.290 nan 8.300 nan 0.000 0.571 77 D N 2.573 123.009 120.400 0.061 0.000 2.175 77 D HA 0.302 4.943 4.640 0.001 0.000 0.248 77 D C -0.796 175.343 176.300 -0.270 0.000 1.047 77 D CA -0.174 53.842 54.000 0.026 0.000 0.883 77 D CB 2.458 43.269 40.800 0.019 0.000 1.180 77 D HN 0.328 nan 8.370 nan 0.000 0.438 78 L N 2.446 123.373 121.223 -0.493 0.000 2.275 78 L HA 0.369 4.710 4.340 0.001 0.000 0.288 78 L C -0.766 175.815 176.870 -0.480 0.000 1.046 78 L CA -0.209 54.188 54.840 -0.738 0.000 0.805 78 L CB 0.458 41.634 42.059 -1.471 0.000 1.193 78 L HN 0.249 nan 8.230 nan 0.000 0.426 79 N N 5.434 123.922 118.700 -0.353 0.000 2.361 79 N HA 0.671 5.412 4.740 0.001 0.000 0.302 79 N C -1.301 173.995 175.510 -0.357 0.000 1.074 79 N CA -0.578 52.299 53.050 -0.289 0.000 0.850 79 N CB 1.951 40.326 38.487 -0.187 0.000 1.228 79 N HN 0.477 nan 8.380 nan 0.000 0.491 80 I N 2.010 122.331 120.570 -0.416 0.000 2.418 80 I HA 0.353 4.524 4.170 0.001 0.000 0.287 80 I C -1.014 174.926 176.117 -0.295 0.000 1.008 80 I CA -0.830 60.150 61.300 -0.534 0.000 1.104 80 I CB 1.339 38.907 38.000 -0.720 0.000 1.264 80 I HN 0.302 nan 8.210 nan 0.000 0.438 81 I N 5.236 125.678 120.570 -0.214 0.000 2.315 81 I HA 0.450 4.620 4.170 0.001 0.000 0.291 81 I C 0.893 176.948 176.117 -0.104 0.000 1.006 81 I CA -0.284 60.943 61.300 -0.122 0.000 1.265 81 I CB 0.936 38.894 38.000 -0.070 0.000 1.387 81 I HN 0.801 nan 8.210 nan 0.000 0.475 82 G N 3.354 112.108 108.800 -0.077 0.000 2.417 82 G HA2 -0.217 3.743 3.960 0.001 0.000 0.291 82 G HA3 -0.217 3.743 3.960 0.001 0.000 0.291 82 G C 0.305 175.181 174.900 -0.040 0.000 1.094 82 G CA 0.155 45.228 45.100 -0.045 0.000 1.146 82 G HN 0.754 nan 8.290 nan 0.000 0.519 83 T N -0.296 114.244 114.554 -0.023 0.000 2.856 83 T HA 0.548 4.899 4.350 0.001 0.000 0.306 83 T C 0.633 175.416 174.700 0.138 0.000 1.062 83 T CA 0.464 62.591 62.100 0.045 0.000 1.083 83 T CB 0.551 69.463 68.868 0.072 0.000 0.984 83 T HN 0.771 nan 8.240 nan 0.000 0.542 84 R N 2.025 122.595 120.500 0.117 0.000 2.774 84 R HA 0.284 4.625 4.340 0.001 0.000 0.272 84 R C 0.648 176.646 176.300 -0.503 0.000 1.000 84 R CA -0.590 55.444 56.100 -0.111 0.000 0.906 84 R CB 1.090 31.339 30.300 -0.084 0.000 1.227 84 R HN 0.646 nan 8.270 nan 0.000 0.468 85 E N 0.660 120.306 120.200 -0.924 0.000 2.130 85 E HA -0.232 4.118 4.350 0.001 0.000 0.196 85 E C 0.949 177.244 176.600 -0.509 0.000 0.998 85 E CA 2.258 57.911 56.400 -1.245 0.000 0.806 85 E CB 0.042 29.307 29.700 -0.725 0.000 0.738 85 E HN 0.613 nan 8.360 nan 0.000 0.459 86 D N 0.199 120.448 120.400 -0.252 0.000 2.350 86 D HA -0.163 4.477 4.640 0.001 0.000 0.216 86 D C 0.516 176.839 176.300 0.037 0.000 0.968 86 D CA 0.699 54.650 54.000 -0.082 0.000 0.894 86 D CB -0.114 40.651 40.800 -0.058 0.000 0.909 86 D HN 0.151 nan 8.370 nan 0.000 0.520 87 D N 1.292 121.753 120.400 0.102 0.000 2.347 87 D HA 0.029 4.669 4.640 0.001 0.000 0.215 87 D C 1.361 177.898 176.300 0.396 0.000 0.976 87 D CA 0.366 54.550 54.000 0.307 0.000 0.884 87 D CB -0.415 40.577 40.800 0.321 0.000 0.915 87 D HN 0.251 nan 8.370 nan 0.000 0.526 88 G N -0.280 108.734 108.800 0.356 0.000 2.414 88 G HA2 0.400 4.360 3.960 0.001 0.000 0.236 88 G HA3 0.400 4.360 3.960 0.001 0.000 0.236 88 G C 0.587 175.627 174.900 0.233 0.000 1.293 88 G CA 0.492 45.824 45.100 0.386 0.000 0.869 88 G HN 0.383 nan 8.290 nan 0.000 0.556 89 G N 1.050 109.978 108.800 0.213 0.000 2.356 89 G HA2 0.341 4.302 3.960 0.001 0.000 0.266 89 G HA3 0.341 4.302 3.960 0.001 0.000 0.266 89 G C -1.196 173.708 174.900 0.007 0.000 1.312 89 G CA -0.778 44.360 45.100 0.064 0.000 0.922 89 G HN 0.716 nan 8.290 nan 0.000 0.480 90 E N -0.646 119.410 120.200 -0.240 0.000 2.212 90 E HA 0.621 4.971 4.350 0.001 0.000 0.268 90 E C -1.705 174.437 176.600 -0.763 0.000 0.902 90 E CA -0.542 55.661 56.400 -0.328 0.000 0.779 90 E CB 2.344 31.863 29.700 -0.301 0.000 1.172 90 E HN 0.421 nan 8.360 nan 0.000 0.409 91 Y N 1.495 121.567 120.300 -0.380 0.000 2.391 91 Y HA 0.458 5.008 4.550 0.001 0.000 0.341 91 Y C -0.891 175.055 175.900 0.077 0.000 0.965 91 Y CA -0.947 57.102 58.100 -0.084 0.000 1.067 91 Y CB 1.103 39.679 38.460 0.193 0.000 1.199 91 Y HN 0.391 nan 8.280 nan 0.000 0.450 92 F N 1.620 121.966 119.950 0.659 0.000 2.540 92 F HA 0.518 5.045 4.527 0.001 0.000 0.317 92 F C -0.319 175.621 175.800 0.234 0.000 1.104 92 F CA -1.556 56.633 58.000 0.315 0.000 0.913 92 F CB 1.162 40.091 39.000 -0.120 0.000 1.170 92 F HN 0.391 nan 8.300 nan 0.000 0.450 93 c N 2.503 121.057 118.600 -0.078 0.000 2.273 93 c HA 0.904 5.475 4.570 0.001 0.000 0.328 93 c C 0.250 174.378 174.090 0.063 0.000 1.275 93 c CA -0.079 55.960 56.329 -0.483 0.000 1.704 93 c CB -0.675 41.215 42.510 -1.032 0.000 2.326 93 c HN 1.004 nan 8.230 nan 0.000 0.517 94 G N 4.234 113.092 108.800 0.097 0.000 2.638 94 G HA2 0.553 4.513 3.960 0.001 0.000 0.302 94 G HA3 0.553 4.513 3.960 0.001 0.000 0.302 94 G C -1.715 173.052 174.900 -0.222 0.000 1.365 94 G CA -0.192 44.757 45.100 -0.253 0.000 0.987 94 G HN 0.832 nan 8.290 nan 0.000 0.495 95 E N 2.022 122.033 120.200 -0.314 0.000 2.129 95 E HA 0.432 4.783 4.350 0.001 0.000 0.268 95 E C -0.359 176.083 176.600 -0.263 0.000 0.900 95 E CA -0.579 55.669 56.400 -0.253 0.000 0.755 95 E CB 1.795 31.356 29.700 -0.231 0.000 1.117 95 E HN 0.219 nan 8.360 nan 0.000 0.410 96 V N 4.687 124.477 119.914 -0.207 0.000 2.673 96 V HA -0.016 4.104 4.120 0.001 0.000 0.303 96 V C -0.022 175.978 176.094 -0.157 0.000 1.046 96 V CA 0.711 62.902 62.300 -0.181 0.000 1.126 96 V CB 0.836 32.583 31.823 -0.127 0.000 0.934 96 V HN 0.734 nan 8.190 nan 0.000 0.487 97 E N 4.116 124.228 120.200 -0.146 0.000 2.873 97 E HA 0.495 4.846 4.350 0.001 0.000 0.232 97 E C 0.758 177.301 176.600 -0.095 0.000 1.123 97 E CA 0.196 56.526 56.400 -0.117 0.000 0.809 97 E CB 1.190 30.818 29.700 -0.120 0.000 1.366 97 E HN 0.916 nan 8.360 nan 0.000 0.400 98 G N 3.695 112.447 108.800 -0.080 0.000 2.687 98 G HA2 -0.408 3.553 3.960 0.001 0.000 0.303 98 G HA3 -0.408 3.553 3.960 0.001 0.000 0.303 98 G C 0.799 175.663 174.900 -0.061 0.000 1.209 98 G CA 0.458 45.520 45.100 -0.063 0.000 0.968 98 G HN 0.474 nan 8.290 nan 0.000 0.549 99 N N 2.137 120.803 118.700 -0.058 0.000 2.373 99 N HA 0.201 4.942 4.740 0.001 0.000 0.181 99 N C 1.048 176.522 175.510 -0.061 0.000 1.082 99 N CA 1.718 54.738 53.050 -0.050 0.000 0.885 99 N CB 0.321 38.783 38.487 -0.041 0.000 0.977 99 N HN 1.076 nan 8.380 nan 0.000 0.462 100 T N -2.698 111.806 114.554 -0.084 0.000 2.838 100 T HA 0.626 4.977 4.350 0.001 0.000 0.292 100 T C -0.458 174.142 174.700 -0.166 0.000 1.113 100 T CA -0.806 61.230 62.100 -0.107 0.000 1.008 100 T CB 1.991 70.802 68.868 -0.096 0.000 1.259 100 T HN -0.071 nan 8.240 nan 0.000 0.520 101 I N 0.382 120.806 120.570 -0.243 0.000 2.530 101 I HA 0.598 4.769 4.170 0.001 0.000 0.297 101 I C -0.621 175.207 176.117 -0.482 0.000 1.011 101 I CA -1.087 59.963 61.300 -0.417 0.000 1.107 101 I CB 1.681 39.310 38.000 -0.619 0.000 1.285 101 I HN 0.794 nan 8.210 nan 0.000 0.436 102 K N 6.878 126.997 120.400 -0.469 0.000 2.265 102 K HA 0.384 4.704 4.320 0.001 0.000 0.267 102 K C -1.814 174.511 176.600 -0.459 0.000 0.994 102 K CA -0.473 55.599 56.287 -0.359 0.000 0.860 102 K CB 0.834 33.211 32.500 -0.205 0.000 1.099 102 K HN 0.411 nan 8.250 nan 0.000 0.448 103 F N 2.963 122.822 119.950 -0.152 0.000 2.371 103 F HA 0.136 4.664 4.527 0.002 0.000 0.363 103 F C 1.575 177.308 175.800 -0.110 0.000 1.122 103 F CA -0.418 57.494 58.000 -0.147 0.000 1.129 103 F CB 1.732 40.613 39.000 -0.197 0.000 1.173 103 F HN 0.674 nan 8.300 nan 0.000 0.489 104 T N -2.182 112.398 114.554 0.043 0.000 3.057 104 T HA 0.262 4.613 4.350 0.001 0.000 0.254 104 T C 0.530 175.240 174.700 0.018 0.000 1.094 104 T CA 0.138 62.240 62.100 0.004 0.000 1.088 104 T CB 0.095 68.938 68.868 -0.041 0.000 0.934 104 T HN 0.357 nan 8.240 nan 0.000 0.497 105 S N -1.287 114.433 115.700 0.033 0.000 2.588 105 S HA 0.741 5.212 4.470 0.001 0.000 0.269 105 S C -0.578 174.094 174.600 0.119 0.000 1.157 105 S CA -0.559 57.656 58.200 0.024 0.000 0.824 105 S CB 1.876 65.067 63.200 -0.015 0.000 1.126 105 S HN 0.832 nan 8.310 nan 0.000 0.464 106 G N 0.154 109.053 108.800 0.164 0.000 2.576 106 G HA2 0.632 4.592 3.960 0.001 0.000 0.290 106 G HA3 0.632 4.592 3.960 0.001 0.000 0.290 106 G C -1.819 173.254 174.900 0.288 0.000 1.442 106 G CA -0.421 44.904 45.100 0.374 0.000 0.792 106 G HN 0.647 nan 8.290 nan 0.000 0.491 107 T N 0.030 114.795 114.554 0.352 0.000 2.916 107 T HA 0.532 4.882 4.350 0.001 0.000 0.298 107 T C -0.362 174.490 174.700 0.252 0.000 1.031 107 T CA -0.625 61.639 62.100 0.274 0.000 0.993 107 T CB 2.004 71.011 68.868 0.232 0.000 1.045 107 T HN 0.580 nan 8.240 nan 0.000 0.454 108 R N 2.690 123.313 120.500 0.206 0.000 2.207 108 R HA 0.516 4.857 4.340 0.001 0.000 0.334 108 R C -1.043 175.344 176.300 0.144 0.000 1.013 108 R CA -0.716 55.490 56.100 0.176 0.000 0.858 108 R CB 0.256 30.647 30.300 0.151 0.000 1.094 108 R HN 0.378 nan 8.270 nan 0.000 0.457 109 L N 5.455 126.787 121.223 0.181 0.000 2.264 109 L HA 0.289 4.629 4.340 0.001 0.000 0.289 109 L C -0.764 176.161 176.870 0.092 0.000 1.044 109 L CA 0.325 55.220 54.840 0.093 0.000 0.807 109 L CB 1.224 43.376 42.059 0.156 0.000 1.192 109 L HN 0.714 nan 8.230 nan 0.000 0.425 110 Q N 3.062 122.828 119.800 -0.057 0.000 2.495 110 Q HA 0.608 4.949 4.340 0.001 0.000 0.287 110 Q C -1.528 174.343 176.000 -0.215 0.000 1.078 110 Q CA -0.809 55.007 55.803 0.022 0.000 0.793 110 Q CB 1.885 30.651 28.738 0.047 0.000 1.459 110 Q HN 0.432 nan 8.270 nan 0.000 0.422 111 F N 0.000 119.952 119.950 0.004 0.000 2.286 111 F HA 0.000 4.527 4.527 0.000 0.000 0.279 111 F CA 0.000 57.996 58.000 -0.006 0.000 1.383 111 F CB 0.000 38.995 39.000 -0.009 0.000 1.145 111 F HN 0.000 nan 8.300 nan 0.000 0.574