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 2gk2_1_A DATA FIRST_RESID -1 DATA SEQUENCE GAQLTTESMP FNVAEGKEVL LLVHNLPQQL FGYSWYKGER VDGNRQIVGY DATA SEQUENCE AIGTQQATPG PANSGRETIY PNASLLIQNV TQNDTGFYTL QVIKSDLVNE DATA SEQUENCE EATGQFHVY 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 -1 G C 0.000 174.920 174.900 0.034 0.000 0.946 -1 G CA 0.000 45.120 45.100 0.033 0.000 0.502 0 A N 1.219 124.062 122.820 0.038 0.000 2.445 0 A HA 0.589 4.907 4.320 -0.003 0.000 0.242 0 A C 0.806 178.418 177.584 0.046 0.000 1.075 0 A CA -0.066 51.994 52.037 0.038 0.000 0.777 0 A CB 0.489 19.514 19.000 0.041 0.000 1.013 0 A HN 0.866 nan 8.150 nan 0.000 0.493 1 Q N 0.961 120.786 119.800 0.042 0.000 2.286 1 Q HA 0.154 4.493 4.340 -0.003 0.000 0.290 1 Q C -0.367 175.673 176.000 0.067 0.000 1.049 1 Q CA -0.286 55.546 55.803 0.047 0.000 0.923 1 Q CB 0.226 28.989 28.738 0.041 0.000 1.183 1 Q HN 0.680 nan 8.270 nan 0.000 0.383 2 L N 4.497 125.760 121.223 0.067 0.000 2.499 2 L HA 0.134 4.473 4.340 -0.003 0.000 0.273 2 L C -0.688 176.240 176.870 0.097 0.000 1.195 2 L CA 1.357 56.244 54.840 0.079 0.000 0.882 2 L CB 0.890 42.983 42.059 0.056 0.000 1.133 2 L HN 0.695 nan 8.230 nan 0.000 0.483 3 T N 3.393 118.034 114.554 0.145 0.000 2.933 3 T HA 0.592 4.940 4.350 -0.003 0.000 0.305 3 T C -0.767 174.086 174.700 0.254 0.000 1.092 3 T CA -0.498 61.721 62.100 0.198 0.000 1.008 3 T CB 1.487 70.476 68.868 0.200 0.000 1.102 3 T HN 0.695 nan 8.240 nan 0.000 0.469 4 T N 2.182 116.900 114.554 0.273 0.000 2.888 4 T HA 0.673 5.022 4.350 -0.003 0.000 0.284 4 T C -0.811 174.094 174.700 0.342 0.000 1.017 4 T CA -0.876 61.415 62.100 0.319 0.000 1.022 4 T CB 1.991 71.133 68.868 0.456 0.000 1.013 4 T HN 0.594 nan 8.240 nan 0.000 0.465 5 E N 1.575 121.954 120.200 0.300 0.000 2.260 5 E HA 0.426 4.775 4.350 -0.003 0.000 0.266 5 E C -0.661 176.059 176.600 0.200 0.000 0.887 5 E CA -0.687 55.891 56.400 0.296 0.000 0.777 5 E CB 1.237 31.183 29.700 0.410 0.000 1.205 5 E HN 0.728 nan 8.360 nan 0.000 0.414 6 S N 3.779 119.616 115.700 0.228 0.000 2.548 6 S HA 0.502 4.971 4.470 -0.003 0.000 0.277 6 S C -0.076 174.564 174.600 0.067 0.000 1.315 6 S CA -0.703 57.560 58.200 0.105 0.000 1.050 6 S CB 1.142 64.444 63.200 0.170 0.000 0.918 6 S HN 0.522 nan 8.310 nan 0.000 0.497 7 M N 4.118 123.674 119.600 -0.072 0.000 2.067 7 M HA 0.513 4.991 4.480 -0.003 0.000 0.286 7 M C -2.879 173.335 176.300 -0.144 0.000 0.922 7 M CA -2.534 52.732 55.300 -0.057 0.000 0.937 7 M CB 1.873 34.438 32.600 -0.059 0.000 1.550 7 M HN 0.456 nan 8.290 nan 0.000 0.433 8 P HA 0.178 nan 4.420 nan 0.000 0.279 8 P C 0.412 177.757 177.300 0.076 0.000 1.252 8 P CA -0.337 62.777 63.100 0.023 0.000 0.811 8 P CB 0.636 32.365 31.700 0.048 0.000 1.035 9 F N 1.228 121.218 119.950 0.067 0.000 2.095 9 F HA -0.087 4.438 4.527 -0.002 0.000 0.298 9 F C 0.723 176.657 175.800 0.223 0.000 1.104 9 F CA 1.436 59.521 58.000 0.143 0.000 1.232 9 F CB 0.013 39.086 39.000 0.121 0.000 0.987 9 F HN 0.199 nan 8.300 nan 0.000 0.475 10 N N 1.070 119.983 118.700 0.355 0.000 2.437 10 N HA 0.306 5.045 4.740 -0.003 0.000 0.259 10 N C -1.340 174.375 175.510 0.341 0.000 0.983 10 N CA -0.140 53.151 53.050 0.402 0.000 0.937 10 N CB 2.018 40.797 38.487 0.486 0.000 1.122 10 N HN -0.161 nan 8.380 nan 0.000 0.499 11 V N 0.824 120.805 119.914 0.111 0.000 2.495 11 V HA 0.555 4.673 4.120 -0.003 0.000 0.298 11 V C 0.551 176.271 176.094 -0.624 0.000 1.031 11 V CA -1.316 60.886 62.300 -0.164 0.000 0.871 11 V CB 1.400 33.064 31.823 -0.266 0.000 0.988 11 V HN 0.658 nan 8.190 nan 0.000 0.432 12 A N 2.833 125.166 122.820 -0.811 0.000 2.477 12 A HA 0.284 4.603 4.320 -0.003 0.000 0.246 12 A C 0.462 177.717 177.584 -0.548 0.000 1.078 12 A CA -0.064 51.328 52.037 -1.075 0.000 0.770 12 A CB -0.027 18.646 19.000 -0.544 0.000 1.011 12 A HN 0.981 nan 8.150 nan 0.000 0.494 13 E N 1.080 121.006 120.200 -0.456 0.000 2.608 13 E HA 0.225 4.573 4.350 -0.003 0.000 0.259 13 E C 1.336 177.825 176.600 -0.185 0.000 0.951 13 E CA 1.235 57.489 56.400 -0.243 0.000 0.945 13 E CB 0.000 29.601 29.700 -0.165 0.000 0.916 13 E HN 1.463 nan 8.360 nan 0.000 0.477 14 G N 3.245 111.959 108.800 -0.143 0.000 2.199 14 G HA2 -0.248 3.710 3.960 -0.003 0.000 0.254 14 G HA3 -0.248 3.710 3.960 -0.003 0.000 0.254 14 G C 0.256 175.082 174.900 -0.124 0.000 0.982 14 G CA 0.574 45.606 45.100 -0.112 0.000 0.632 14 G HN 0.492 nan 8.290 nan 0.000 0.529 15 K N 0.979 121.282 120.400 -0.162 0.000 2.646 15 K HA 0.658 4.976 4.320 -0.003 0.000 0.270 15 K C 0.608 177.096 176.600 -0.187 0.000 1.026 15 K CA -0.335 55.855 56.287 -0.162 0.000 1.043 15 K CB 0.264 32.658 32.500 -0.176 0.000 1.383 15 K HN 0.426 nan 8.250 nan 0.000 0.513 16 E N 0.036 120.117 120.200 -0.199 0.000 2.227 16 E HA 0.469 4.817 4.350 -0.003 0.000 0.268 16 E C -1.031 175.374 176.600 -0.325 0.000 0.907 16 E CA -1.032 55.224 56.400 -0.241 0.000 0.786 16 E CB 1.686 31.276 29.700 -0.184 0.000 1.191 16 E HN 0.145 nan 8.360 nan 0.000 0.411 17 V N 2.524 122.161 119.914 -0.463 0.000 2.735 17 V HA 0.466 4.584 4.120 -0.003 0.000 0.310 17 V C -1.473 174.322 176.094 -0.499 0.000 1.061 17 V CA -1.015 60.934 62.300 -0.586 0.000 0.913 17 V CB 1.775 32.918 31.823 -1.134 0.000 1.005 17 V HN 0.622 nan 8.190 nan 0.000 0.428 18 L N 6.876 127.867 121.223 -0.388 0.000 2.305 18 L HA 0.588 4.926 4.340 -0.003 0.000 0.284 18 L C -0.666 176.010 176.870 -0.325 0.000 1.013 18 L CA -0.092 54.543 54.840 -0.342 0.000 0.819 18 L CB 1.487 43.382 42.059 -0.273 0.000 1.227 18 L HN 0.641 nan 8.230 nan 0.000 0.417 19 L N 6.678 127.665 121.223 -0.394 0.000 2.363 19 L HA 0.289 4.627 4.340 -0.003 0.000 0.286 19 L C -0.253 176.529 176.870 -0.147 0.000 1.106 19 L CA -0.252 54.422 54.840 -0.276 0.000 0.859 19 L CB 0.036 41.756 42.059 -0.564 0.000 1.223 19 L HN 0.516 nan 8.230 nan 0.000 0.446 20 L N 4.036 125.200 121.223 -0.098 0.000 2.397 20 L HA 0.318 4.656 4.340 -0.003 0.000 0.271 20 L C -0.032 176.722 176.870 -0.192 0.000 1.148 20 L CA -0.443 54.283 54.840 -0.191 0.000 0.825 20 L CB 1.234 43.143 42.059 -0.250 0.000 1.117 20 L HN 0.266 nan 8.230 nan 0.000 0.456 21 V N 2.374 122.131 119.914 -0.261 0.000 2.378 21 V HA 0.330 4.448 4.120 -0.003 0.000 0.288 21 V C -0.225 175.688 176.094 -0.303 0.000 1.016 21 V CA -0.674 61.528 62.300 -0.163 0.000 0.840 21 V CB 1.152 32.942 31.823 -0.056 0.000 0.994 21 V HN 0.577 nan 8.190 nan 0.000 0.431 22 H N 5.292 124.394 119.070 0.053 0.000 2.458 22 H HA 0.427 4.982 4.556 -0.002 0.000 0.330 22 H C 0.117 175.469 175.328 0.040 0.000 1.111 22 H CA -0.477 55.595 56.048 0.040 0.000 1.245 22 H CB 1.342 31.131 29.762 0.044 0.000 1.456 22 H HN 0.736 nan 8.280 nan 0.000 0.488 23 N N 1.332 120.121 118.700 0.149 0.000 2.780 23 N HA -0.187 4.551 4.740 -0.003 0.000 0.247 23 N C -0.370 175.191 175.510 0.086 0.000 1.076 23 N CA 0.175 53.289 53.050 0.106 0.000 0.688 23 N CB -1.492 37.057 38.487 0.104 0.000 0.957 23 N HN 0.582 nan 8.380 nan 0.000 0.551 24 L N 1.062 122.332 121.223 0.077 0.000 2.578 24 L HA 0.066 4.404 4.340 -0.003 0.000 0.279 24 L C -0.965 175.964 176.870 0.099 0.000 1.227 24 L CA -0.651 54.244 54.840 0.093 0.000 0.900 24 L CB 0.045 42.170 42.059 0.110 0.000 1.144 24 L HN 0.069 nan 8.230 nan 0.000 0.496 25 P HA 0.109 nan 4.420 nan 0.000 0.275 25 P C -0.941 176.417 177.300 0.096 0.000 1.266 25 P CA -0.581 62.572 63.100 0.089 0.000 0.793 25 P CB 0.572 32.321 31.700 0.082 0.000 1.074 26 Q N -0.701 119.145 119.800 0.076 0.000 2.237 26 Q HA 0.143 4.481 4.340 -0.003 0.000 0.219 26 Q C -0.123 175.920 176.000 0.072 0.000 0.999 26 Q CA -0.402 55.445 55.803 0.072 0.000 0.959 26 Q CB 0.104 28.876 28.738 0.056 0.000 1.173 26 Q HN 0.398 nan 8.270 nan 0.000 0.527 27 Q N -0.035 119.805 119.800 0.066 0.000 2.459 27 Q HA -0.166 4.172 4.340 -0.003 0.000 0.322 27 Q C -1.806 174.241 176.000 0.078 0.000 1.427 27 Q CA 0.364 56.205 55.803 0.063 0.000 0.861 27 Q CB -1.593 27.174 28.738 0.048 0.000 1.137 27 Q HN 0.535 nan 8.270 nan 0.000 0.394 28 L N 0.579 121.852 121.223 0.083 0.000 2.360 28 L HA 0.488 4.826 4.340 -0.003 0.000 0.271 28 L C 0.947 177.865 176.870 0.080 0.000 1.057 28 L CA -0.365 54.524 54.840 0.082 0.000 0.803 28 L CB 0.622 42.730 42.059 0.081 0.000 1.207 28 L HN 0.412 nan 8.230 nan 0.000 0.445 29 F N 0.331 120.217 119.950 -0.107 0.000 2.557 29 F HA 0.502 5.027 4.527 -0.004 0.000 0.278 29 F C 0.708 176.366 175.800 -0.237 0.000 1.051 29 F CA 0.346 58.265 58.000 -0.134 0.000 1.357 29 F CB 0.990 39.939 39.000 -0.086 0.000 1.104 29 F HN 0.389 nan 8.300 nan 0.000 0.654 30 G N -1.210 107.435 108.800 -0.258 0.000 2.550 30 G HA2 0.431 4.390 3.960 -0.003 0.000 0.293 30 G HA3 0.431 4.390 3.960 -0.003 0.000 0.293 30 G C -2.259 172.435 174.900 -0.344 0.000 1.402 30 G CA -0.704 44.118 45.100 -0.463 0.000 0.784 30 G HN 0.047 nan 8.290 nan 0.000 0.482 31 Y N -0.711 119.682 120.300 0.156 0.000 2.570 31 Y HA 0.778 5.327 4.550 -0.002 0.000 0.345 31 Y C 0.305 176.253 175.900 0.080 0.000 1.014 31 Y CA -1.002 57.164 58.100 0.109 0.000 1.063 31 Y CB 2.843 41.385 38.460 0.137 0.000 1.272 31 Y HN 0.496 nan 8.280 nan 0.000 0.477 32 S N 0.419 116.205 115.700 0.142 0.000 2.548 32 S HA 0.410 4.878 4.470 -0.003 0.000 0.276 32 S C -1.898 172.557 174.600 -0.241 0.000 1.129 32 S CA -0.877 57.306 58.200 -0.029 0.000 0.931 32 S CB 0.998 64.199 63.200 0.001 0.000 1.068 32 S HN 0.584 nan 8.310 nan 0.000 0.480 33 W N 2.005 123.169 121.300 -0.227 0.000 2.666 33 W HA 0.675 5.333 4.660 -0.004 0.000 0.334 33 W C -1.202 175.105 176.519 -0.353 0.000 1.051 33 W CA -0.424 56.862 57.345 -0.097 0.000 1.224 33 W CB 1.135 30.616 29.460 0.035 0.000 1.405 33 W HN 0.579 nan 8.180 nan 0.000 0.513 34 Y N 1.943 122.503 120.300 0.434 0.000 2.477 34 Y HA 0.351 4.900 4.550 -0.002 0.000 0.347 34 Y C 0.319 176.378 175.900 0.265 0.000 0.981 34 Y CA -1.640 56.623 58.100 0.271 0.000 1.033 34 Y CB 1.346 39.889 38.460 0.138 0.000 1.245 34 Y HN 0.013 nan 8.280 nan 0.000 0.455 35 K N 1.931 122.483 120.400 0.254 0.000 2.412 35 K HA 0.452 4.770 4.320 -0.003 0.000 0.281 35 K C 0.461 177.053 176.600 -0.014 0.000 1.027 35 K CA 0.909 57.169 56.287 -0.046 0.000 0.989 35 K CB 0.437 32.921 32.500 -0.026 0.000 0.935 35 K HN 0.995 nan 8.250 nan 0.000 0.475 36 G N 2.760 111.482 108.800 -0.130 0.000 2.610 36 G HA2 -0.202 3.757 3.960 -0.003 0.000 0.304 36 G HA3 -0.202 3.757 3.960 -0.003 0.000 0.304 36 G C 0.035 174.961 174.900 0.043 0.000 1.309 36 G CA -0.449 44.641 45.100 -0.016 0.000 0.906 36 G HN 0.636 nan 8.290 nan 0.000 0.521 37 E N 0.247 120.412 120.200 -0.058 0.000 2.463 37 E HA 0.169 4.517 4.350 -0.003 0.000 0.193 37 E C 1.163 177.707 176.600 -0.093 0.000 1.041 37 E CA 0.610 56.935 56.400 -0.126 0.000 0.879 37 E CB 0.170 29.648 29.700 -0.371 0.000 0.997 37 E HN 0.633 nan 8.360 nan 0.000 0.478 38 R N -1.391 119.056 120.500 -0.089 0.000 2.799 38 R HA 0.452 4.791 4.340 -0.003 0.000 0.270 38 R C -0.797 175.326 176.300 -0.295 0.000 1.010 38 R CA -0.923 55.086 56.100 -0.152 0.000 0.916 38 R CB 0.927 31.140 30.300 -0.145 0.000 1.228 38 R HN -0.224 nan 8.270 nan 0.000 0.469 39 V N 1.817 121.446 119.914 -0.474 0.000 2.493 39 V HA 0.099 4.217 4.120 -0.003 0.000 0.292 39 V C -0.363 175.358 176.094 -0.622 0.000 1.016 39 V CA 0.711 62.410 62.300 -1.003 0.000 1.097 39 V CB 0.310 31.735 31.823 -0.664 0.000 0.947 39 V HN 0.739 nan 8.190 nan 0.000 0.479 40 D N 3.840 123.872 120.400 -0.613 0.000 2.354 40 D HA 0.268 4.907 4.640 -0.003 0.000 0.230 40 D C 1.040 177.449 176.300 0.181 0.000 1.361 40 D CA 0.113 54.046 54.000 -0.111 0.000 0.992 40 D CB 1.406 42.182 40.800 -0.040 0.000 1.409 40 D HN 0.458 nan 8.370 nan 0.000 0.573 41 G N 3.000 111.922 108.800 0.203 0.000 2.517 41 G HA2 -0.325 3.634 3.960 -0.003 0.000 0.222 41 G HA3 -0.325 3.634 3.960 -0.003 0.000 0.222 41 G C 1.266 176.280 174.900 0.190 0.000 1.109 41 G CA 0.504 45.766 45.100 0.269 0.000 0.746 41 G HN 0.484 nan 8.290 nan 0.000 0.576 42 N N 0.281 119.062 118.700 0.135 0.000 2.396 42 N HA -0.013 4.725 4.740 -0.003 0.000 0.180 42 N C 1.669 177.245 175.510 0.111 0.000 1.028 42 N CA 0.537 53.645 53.050 0.098 0.000 0.893 42 N CB -0.024 38.501 38.487 0.063 0.000 0.967 42 N HN 0.381 nan 8.380 nan 0.000 0.440 43 R N 0.390 120.989 120.500 0.165 0.000 2.613 43 R HA 0.163 4.501 4.340 -0.003 0.000 0.361 43 R C -0.037 176.407 176.300 0.240 0.000 1.072 43 R CA -0.186 56.014 56.100 0.167 0.000 1.089 43 R CB 0.544 30.928 30.300 0.141 0.000 1.343 43 R HN 0.207 nan 8.270 nan 0.000 0.571 44 Q N 1.280 121.215 119.800 0.225 0.000 2.296 44 Q HA 0.133 4.472 4.340 -0.003 0.000 0.262 44 Q C 0.741 176.747 176.000 0.011 0.000 0.981 44 Q CA 0.014 55.828 55.803 0.019 0.000 0.905 44 Q CB 0.860 29.567 28.738 -0.052 0.000 1.186 44 Q HN 0.244 nan 8.270 nan 0.000 0.399 45 I N 3.255 123.828 120.570 0.004 0.000 2.339 45 I HA 0.020 4.189 4.170 -0.003 0.000 0.245 45 I C 0.295 176.440 176.117 0.046 0.000 1.096 45 I CA 0.471 61.817 61.300 0.076 0.000 1.408 45 I CB 0.583 38.684 38.000 0.168 0.000 1.092 45 I HN 0.403 nan 8.210 nan 0.000 0.423 46 V N -0.140 119.792 119.914 0.030 0.000 3.023 46 V HA 0.654 4.773 4.120 -0.003 0.000 0.294 46 V C -0.936 175.194 176.094 0.060 0.000 1.324 46 V CA -0.581 61.758 62.300 0.066 0.000 0.979 46 V CB 1.779 33.667 31.823 0.109 0.000 1.093 46 V HN 0.147 nan 8.190 nan 0.000 0.434 47 G N 3.639 112.483 108.800 0.074 0.000 2.388 47 G HA2 0.619 4.577 3.960 -0.003 0.000 0.330 47 G HA3 0.619 4.577 3.960 -0.003 0.000 0.330 47 G C -1.986 173.011 174.900 0.163 0.000 1.142 47 G CA -0.490 44.666 45.100 0.093 0.000 0.908 47 G HN 0.963 nan 8.290 nan 0.000 0.473 48 Y N 2.104 122.414 120.300 0.017 0.000 2.329 48 Y HA 0.589 5.138 4.550 -0.001 0.000 0.328 48 Y C 0.051 175.830 175.900 -0.202 0.000 0.992 48 Y CA -1.242 56.843 58.100 -0.025 0.000 1.151 48 Y CB 1.553 40.091 38.460 0.130 0.000 1.150 48 Y HN 0.763 nan 8.280 nan 0.000 0.450 49 A N 7.305 129.676 122.820 -0.747 0.000 2.350 49 A HA 0.314 4.632 4.320 -0.003 0.000 0.293 49 A C 0.843 177.748 177.584 -1.132 0.000 1.231 49 A CA -0.263 51.236 52.037 -0.897 0.000 0.883 49 A CB -0.264 18.337 19.000 -0.665 0.000 1.133 49 A HN 1.039 nan 8.150 nan 0.000 0.533 50 I N 3.009 123.032 120.570 -0.912 0.000 2.163 50 I HA -0.234 3.935 4.170 -0.003 0.000 0.243 50 I C 2.649 178.529 176.117 -0.394 0.000 1.085 50 I CA 1.839 62.803 61.300 -0.560 0.000 1.347 50 I CB -0.353 37.440 38.000 -0.345 0.000 1.044 50 I HN 0.755 nan 8.210 nan 0.000 0.408 51 G N 0.490 109.055 108.800 -0.392 0.000 2.511 51 G HA2 -0.313 3.646 3.960 -0.003 0.000 0.216 51 G HA3 -0.313 3.646 3.960 -0.003 0.000 0.216 51 G C 1.638 176.412 174.900 -0.210 0.000 1.218 51 G CA 1.664 46.626 45.100 -0.230 0.000 0.788 51 G HN 0.459 nan 8.290 nan 0.000 0.560 52 T N -1.889 112.501 114.554 -0.274 0.000 3.113 52 T HA 0.161 4.509 4.350 -0.003 0.000 0.256 52 T C 1.180 175.753 174.700 -0.212 0.000 1.131 52 T CA 1.062 63.041 62.100 -0.201 0.000 1.074 52 T CB -0.182 68.578 68.868 -0.180 0.000 0.944 52 T HN 0.535 nan 8.240 nan 0.000 0.516 53 Q N 0.189 119.788 119.800 -0.335 0.000 2.480 53 Q HA -0.162 4.177 4.340 -0.003 0.000 0.265 53 Q C -0.574 175.301 176.000 -0.207 0.000 1.072 53 Q CA 0.486 56.121 55.803 -0.280 0.000 1.018 53 Q CB -1.324 27.421 28.738 0.011 0.000 1.433 53 Q HN 0.554 nan 8.270 nan 0.000 0.513 54 Q N -0.062 119.525 119.800 -0.354 0.000 2.279 54 Q HA 0.598 4.936 4.340 -0.003 0.000 0.256 54 Q C -0.308 175.648 176.000 -0.072 0.000 0.937 54 Q CA 0.213 55.922 55.803 -0.157 0.000 0.933 54 Q CB 1.568 30.219 28.738 -0.145 0.000 1.189 54 Q HN 0.370 nan 8.270 nan 0.000 0.417 55 A N 2.934 125.832 122.820 0.129 0.000 2.276 55 A HA 0.620 4.938 4.320 -0.003 0.000 0.316 55 A C -0.359 177.272 177.584 0.078 0.000 1.229 55 A CA -0.390 51.769 52.037 0.203 0.000 0.851 55 A CB 0.665 19.783 19.000 0.197 0.000 1.165 55 A HN 0.578 nan 8.150 nan 0.000 0.513 56 T N 5.347 119.941 114.554 0.067 0.000 2.792 56 T HA 0.570 4.918 4.350 -0.003 0.000 0.280 56 T C -2.799 171.926 174.700 0.042 0.000 0.990 56 T CA -1.140 60.983 62.100 0.038 0.000 0.960 56 T CB 1.472 70.354 68.868 0.024 0.000 0.939 56 T HN 0.536 nan 8.240 nan 0.000 0.439 57 P HA 0.265 nan 4.420 nan 0.000 0.268 57 P C 0.238 177.557 177.300 0.030 0.000 1.204 57 P CA -0.044 63.074 63.100 0.030 0.000 0.768 57 P CB 0.675 32.389 31.700 0.023 0.000 0.842 58 G N 2.875 111.693 108.800 0.029 0.000 2.557 58 G HA2 0.381 4.340 3.960 -0.003 0.000 0.302 58 G HA3 0.381 4.340 3.960 -0.003 0.000 0.302 58 G C -1.840 173.085 174.900 0.042 0.000 1.311 58 G CA -1.598 43.522 45.100 0.033 0.000 1.030 58 G HN 0.194 nan 8.290 nan 0.000 0.509 59 P HA -0.060 nan 4.420 nan 0.000 0.219 59 P C 1.537 178.869 177.300 0.053 0.000 1.146 59 P CA 1.810 64.940 63.100 0.050 0.000 0.808 59 P CB 0.248 31.983 31.700 0.057 0.000 0.779 60 A N -1.904 120.955 122.820 0.066 0.000 2.218 60 A HA -0.009 4.309 4.320 -0.003 0.000 0.209 60 A C 1.179 178.805 177.584 0.071 0.000 1.168 60 A CA -0.100 51.981 52.037 0.073 0.000 0.804 60 A CB -0.936 18.123 19.000 0.098 0.000 0.834 60 A HN 0.124 nan 8.150 nan 0.000 0.482 61 N N 1.119 119.854 118.700 0.057 0.000 2.412 61 N HA -0.010 4.728 4.740 -0.003 0.000 0.258 61 N C 0.847 176.378 175.510 0.036 0.000 1.236 61 N CA 1.003 54.080 53.050 0.046 0.000 0.882 61 N CB 0.581 39.088 38.487 0.032 0.000 1.066 61 N HN 0.350 nan 8.380 nan 0.000 0.465 62 S N 1.479 117.198 115.700 0.032 0.000 2.578 62 S HA 0.242 4.710 4.470 -0.003 0.000 0.231 62 S C 1.124 175.728 174.600 0.006 0.000 0.994 62 S CA 0.264 58.478 58.200 0.023 0.000 0.956 62 S CB 0.337 63.555 63.200 0.031 0.000 0.870 62 S HN 0.820 nan 8.310 nan 0.000 0.494 63 G N 2.008 110.808 108.800 -0.000 0.000 2.159 63 G HA2 -0.278 3.680 3.960 -0.003 0.000 0.256 63 G HA3 -0.278 3.680 3.960 -0.003 0.000 0.256 63 G C 0.772 175.656 174.900 -0.027 0.000 0.977 63 G CA 0.325 45.417 45.100 -0.013 0.000 0.652 63 G HN 0.549 nan 8.290 nan 0.000 0.531 64 R N -0.186 120.297 120.500 -0.029 0.000 2.437 64 R HA 0.263 4.601 4.340 -0.003 0.000 0.257 64 R C -0.254 176.002 176.300 -0.073 0.000 0.927 64 R CA 0.099 56.171 56.100 -0.048 0.000 1.078 64 R CB 0.516 30.793 30.300 -0.039 0.000 1.161 64 R HN 0.421 nan 8.270 nan 0.000 0.529 65 E N 0.630 120.788 120.200 -0.069 0.000 2.166 65 E HA 0.236 4.585 4.350 -0.003 0.000 0.275 65 E C -0.939 175.588 176.600 -0.120 0.000 0.941 65 E CA -0.132 56.205 56.400 -0.106 0.000 0.784 65 E CB 2.063 31.714 29.700 -0.080 0.000 1.115 65 E HN -0.179 nan 8.360 nan 0.000 0.399 66 T N 3.074 117.530 114.554 -0.163 0.000 2.815 66 T HA 0.404 4.753 4.350 -0.003 0.000 0.289 66 T C -0.150 174.404 174.700 -0.244 0.000 1.000 66 T CA -0.548 61.422 62.100 -0.217 0.000 0.958 66 T CB 0.389 69.103 68.868 -0.257 0.000 0.944 66 T HN 0.382 nan 8.240 nan 0.000 0.442 67 I N 3.713 124.141 120.570 -0.237 0.000 2.428 67 I HA 0.408 4.577 4.170 -0.003 0.000 0.289 67 I C -0.853 175.013 176.117 -0.418 0.000 1.019 67 I CA -0.662 60.507 61.300 -0.218 0.000 1.351 67 I CB 0.622 38.581 38.000 -0.068 0.000 1.412 67 I HN 0.590 nan 8.210 nan 0.000 0.513 68 Y N 7.737 127.862 120.300 -0.292 0.000 2.403 68 Y HA 0.323 4.873 4.550 -0.001 0.000 0.323 68 Y C -1.596 174.094 175.900 -0.351 0.000 1.226 68 Y CA -1.610 56.326 58.100 -0.275 0.000 1.235 68 Y CB 0.481 38.833 38.460 -0.181 0.000 1.248 68 Y HN 0.483 nan 8.280 nan 0.000 0.489 69 P HA -0.153 nan 4.420 nan 0.000 0.226 69 P C 0.223 177.682 177.300 0.264 0.000 1.146 69 P CA 1.396 64.577 63.100 0.135 0.000 0.773 69 P CB 0.093 31.922 31.700 0.215 0.000 0.772 70 N N -1.003 117.748 118.700 0.085 0.000 2.276 70 N HA 0.215 4.953 4.740 -0.003 0.000 0.212 70 N C 0.810 176.159 175.510 -0.269 0.000 1.127 70 N CA 0.092 53.136 53.050 -0.010 0.000 0.834 70 N CB -0.520 37.955 38.487 -0.021 0.000 1.014 70 N HN 0.006 nan 8.380 nan 0.000 0.491 71 A N -0.578 121.907 122.820 -0.558 0.000 3.829 71 A HA -0.250 4.068 4.320 -0.003 0.000 0.264 71 A C 0.775 178.360 177.584 0.000 0.000 0.998 71 A CA 1.046 52.615 52.037 -0.781 0.000 1.270 71 A CB -2.814 15.453 19.000 -1.222 0.000 1.063 71 A HN 1.033 nan 8.150 nan 0.000 0.879 72 S N -0.480 115.194 115.700 -0.043 0.000 2.560 72 S HA 0.500 4.968 4.470 -0.003 0.000 0.284 72 S C -0.203 174.333 174.600 -0.108 0.000 1.327 72 S CA 0.361 58.536 58.200 -0.043 0.000 1.055 72 S CB 1.331 64.430 63.200 -0.168 0.000 0.868 72 S HN 1.718 nan 8.310 nan 0.000 0.506 73 L N 3.481 124.439 121.223 -0.441 0.000 2.287 73 L HA 0.610 4.949 4.340 -0.003 0.000 0.287 73 L C -0.832 175.760 176.870 -0.463 0.000 1.022 73 L CA -0.895 53.543 54.840 -0.670 0.000 0.814 73 L CB 1.419 42.525 42.059 -1.588 0.000 1.217 73 L HN 0.839 nan 8.230 nan 0.000 0.420 74 L N 6.843 127.920 121.223 -0.243 0.000 2.265 74 L HA 0.570 4.908 4.340 -0.003 0.000 0.288 74 L C -0.869 175.843 176.870 -0.264 0.000 1.058 74 L CA 0.210 54.929 54.840 -0.201 0.000 0.809 74 L CB 0.686 42.755 42.059 0.016 0.000 1.179 74 L HN 0.527 nan 8.230 nan 0.000 0.429 75 I N 5.742 126.110 120.570 -0.337 0.000 2.362 75 I HA 0.350 4.518 4.170 -0.003 0.000 0.289 75 I C -0.182 175.791 176.117 -0.240 0.000 0.994 75 I CA -0.561 60.573 61.300 -0.277 0.000 1.158 75 I CB 1.447 39.262 38.000 -0.309 0.000 1.315 75 I HN 0.677 nan 8.210 nan 0.000 0.451 76 Q N 4.533 124.237 119.800 -0.159 0.000 2.204 76 Q HA 0.404 4.743 4.340 -0.003 0.000 0.254 76 Q C -0.014 175.920 176.000 -0.110 0.000 0.981 76 Q CA -0.895 54.827 55.803 -0.136 0.000 0.897 76 Q CB 1.211 29.888 28.738 -0.102 0.000 1.273 76 Q HN 0.562 nan 8.270 nan 0.000 0.464 77 N N -0.408 118.229 118.700 -0.105 0.000 2.705 77 N HA -0.194 4.545 4.740 -0.003 0.000 0.255 77 N C -0.808 174.656 175.510 -0.078 0.000 1.008 77 N CA 0.797 53.796 53.050 -0.085 0.000 0.742 77 N CB -1.268 37.182 38.487 -0.062 0.000 0.906 77 N HN 0.657 nan 8.380 nan 0.000 0.541 78 V N -0.850 119.002 119.914 -0.103 0.000 2.673 78 V HA 0.488 4.606 4.120 -0.003 0.000 0.303 78 V C 1.269 177.333 176.094 -0.050 0.000 1.046 78 V CA 0.213 62.476 62.300 -0.063 0.000 1.126 78 V CB 0.875 32.650 31.823 -0.079 0.000 0.934 78 V HN 0.511 nan 8.190 nan 0.000 0.487 79 T N 1.787 116.336 114.554 -0.008 0.000 2.937 79 T HA 0.384 4.732 4.350 -0.003 0.000 0.283 79 T C 0.706 175.397 174.700 -0.015 0.000 1.012 79 T CA -0.622 61.467 62.100 -0.018 0.000 0.997 79 T CB 1.710 70.576 68.868 -0.003 0.000 1.136 79 T HN 0.625 nan 8.240 nan 0.000 0.551 80 Q N 0.421 120.205 119.800 -0.027 0.000 2.364 80 Q HA -0.038 4.300 4.340 -0.003 0.000 0.207 80 Q C 1.378 177.368 176.000 -0.018 0.000 0.970 80 Q CA 1.193 56.977 55.803 -0.032 0.000 0.888 80 Q CB -0.551 28.174 28.738 -0.022 0.000 0.951 80 Q HN 0.707 nan 8.270 nan 0.000 0.469 81 N N 0.520 119.218 118.700 -0.002 0.000 2.461 81 N HA -0.062 4.677 4.740 -0.003 0.000 0.188 81 N C 0.573 176.085 175.510 0.003 0.000 1.134 81 N CA 0.256 53.306 53.050 -0.000 0.000 0.878 81 N CB 0.290 38.782 38.487 0.008 0.000 0.972 81 N HN 0.094 nan 8.380 nan 0.000 0.456 82 D N -0.456 119.964 120.400 0.033 0.000 2.323 82 D HA -0.009 4.630 4.640 -0.003 0.000 0.209 82 D C 0.092 176.300 176.300 -0.154 0.000 0.973 82 D CA 0.601 54.662 54.000 0.100 0.000 0.874 82 D CB -0.157 40.819 40.800 0.293 0.000 0.930 82 D HN 0.060 nan 8.370 nan 0.000 0.521 83 T N 0.779 115.221 114.554 -0.186 0.000 2.908 83 T HA 0.417 4.765 4.350 -0.003 0.000 0.301 83 T C 0.797 175.294 174.700 -0.338 0.000 1.019 83 T CA 0.837 62.743 62.100 -0.323 0.000 1.152 83 T CB 0.897 69.689 68.868 -0.128 0.000 0.966 83 T HN 0.347 nan 8.240 nan 0.000 0.540 84 G N 2.459 110.957 108.800 -0.504 0.000 2.250 84 G HA2 0.134 4.093 3.960 -0.003 0.000 0.252 84 G HA3 0.134 4.093 3.960 -0.003 0.000 0.252 84 G C -1.472 173.074 174.900 -0.590 0.000 1.325 84 G CA -1.065 43.760 45.100 -0.459 0.000 1.091 84 G HN 0.527 nan 8.290 nan 0.000 0.476 85 F N 0.127 119.911 119.950 -0.276 0.000 2.432 85 F HA 0.819 5.344 4.527 -0.003 0.000 0.329 85 F C -0.125 175.427 175.800 -0.413 0.000 1.076 85 F CA -0.331 57.585 58.000 -0.141 0.000 1.018 85 F CB 1.753 40.723 39.000 -0.050 0.000 1.201 85 F HN 0.405 nan 8.300 nan 0.000 0.489 86 Y N -0.251 120.273 120.300 0.373 0.000 2.457 86 Y HA 0.484 5.032 4.550 -0.003 0.000 0.343 86 Y C -0.387 175.843 175.900 0.551 0.000 0.994 86 Y CA -0.956 57.427 58.100 0.472 0.000 1.031 86 Y CB 2.497 41.249 38.460 0.486 0.000 1.246 86 Y HN 0.398 nan 8.280 nan 0.000 0.449 87 T N 4.586 119.499 114.554 0.598 0.000 2.809 87 T HA 0.366 4.714 4.350 -0.003 0.000 0.284 87 T C -1.185 173.545 174.700 0.051 0.000 0.992 87 T CA -0.544 61.733 62.100 0.295 0.000 0.957 87 T CB 0.846 69.820 68.868 0.176 0.000 0.942 87 T HN 0.397 nan 8.240 nan 0.000 0.439 88 L N 3.823 124.691 121.223 -0.592 0.000 2.305 88 L HA 0.486 4.824 4.340 -0.003 0.000 0.281 88 L C 0.048 176.736 176.870 -0.303 0.000 1.085 88 L CA 0.015 54.225 54.840 -1.050 0.000 0.813 88 L CB 0.999 42.262 42.059 -1.327 0.000 1.157 88 L HN 0.658 nan 8.230 nan 0.000 0.436 89 Q N 3.633 123.373 119.800 -0.100 0.000 2.316 89 Q HA 0.533 4.872 4.340 -0.003 0.000 0.264 89 Q C -1.609 174.429 176.000 0.063 0.000 0.987 89 Q CA -0.824 55.001 55.803 0.038 0.000 0.852 89 Q CB 1.735 30.585 28.738 0.186 0.000 1.287 89 Q HN 0.620 nan 8.270 nan 0.000 0.448 90 V N 5.691 125.658 119.914 0.088 0.000 2.383 90 V HA 0.288 4.406 4.120 -0.003 0.000 0.275 90 V C -0.288 175.898 176.094 0.152 0.000 1.036 90 V CA -0.520 61.899 62.300 0.198 0.000 0.889 90 V CB 1.004 32.948 31.823 0.203 0.000 0.985 90 V HN 0.683 nan 8.190 nan 0.000 0.459 91 I N 6.432 127.097 120.570 0.159 0.000 2.315 91 I HA 0.338 4.507 4.170 -0.003 0.000 0.291 91 I C 0.545 176.749 176.117 0.145 0.000 1.006 91 I CA 0.110 61.498 61.300 0.146 0.000 1.265 91 I CB 0.805 38.926 38.000 0.202 0.000 1.387 91 I HN 0.471 nan 8.210 nan 0.000 0.475 92 K N 4.020 124.480 120.400 0.101 0.000 2.098 92 K HA 0.371 4.689 4.320 -0.003 0.000 0.258 92 K C 0.948 177.577 176.600 0.049 0.000 0.973 92 K CA -0.517 55.822 56.287 0.085 0.000 0.898 92 K CB 1.294 33.829 32.500 0.058 0.000 1.057 92 K HN 0.496 nan 8.250 nan 0.000 0.447 93 S N 1.397 117.127 115.700 0.050 0.000 2.420 93 S HA -0.174 4.294 4.470 -0.003 0.000 0.237 93 S C 1.166 175.726 174.600 -0.067 0.000 1.023 93 S CA 1.921 60.108 58.200 -0.020 0.000 0.991 93 S CB -0.259 62.954 63.200 0.021 0.000 0.792 93 S HN 0.745 nan 8.310 nan 0.000 0.488 94 D N 0.826 121.208 120.400 -0.030 0.000 2.339 94 D HA 0.028 4.667 4.640 -0.003 0.000 0.217 94 D C 0.734 177.011 176.300 -0.038 0.000 1.050 94 D CA -0.008 53.972 54.000 -0.033 0.000 0.856 94 D CB -0.290 40.503 40.800 -0.012 0.000 0.922 94 D HN 0.137 nan 8.370 nan 0.000 0.518 95 L N -0.365 120.833 121.223 -0.041 0.000 4.625 95 L HA -0.177 4.161 4.340 -0.003 0.000 0.428 95 L C -0.267 176.597 176.870 -0.010 0.000 1.129 95 L CA 0.420 55.240 54.840 -0.033 0.000 0.978 95 L CB -2.488 39.537 42.059 -0.057 0.000 2.043 95 L HN 0.125 nan 8.230 nan 0.000 0.847 96 V N 1.978 121.891 119.914 -0.001 0.000 2.313 96 V HA 0.237 4.356 4.120 -0.003 0.000 0.252 96 V C 0.897 177.003 176.094 0.020 0.000 1.112 96 V CA -0.321 61.983 62.300 0.007 0.000 0.984 96 V CB 0.674 32.501 31.823 0.006 0.000 1.157 96 V HN 0.281 nan 8.190 nan 0.000 0.493 97 N N 3.842 122.555 118.700 0.021 0.000 2.482 97 N HA 0.561 5.299 4.740 -0.003 0.000 0.279 97 N C -0.292 175.236 175.510 0.030 0.000 1.182 97 N CA -0.610 52.462 53.050 0.036 0.000 0.969 97 N CB 1.798 40.310 38.487 0.042 0.000 1.201 97 N HN 0.604 nan 8.380 nan 0.000 0.523 98 E N 0.337 120.560 120.200 0.039 0.000 2.288 98 E HA 0.433 4.781 4.350 -0.003 0.000 0.268 98 E C -1.019 175.590 176.600 0.014 0.000 0.885 98 E CA -0.643 55.773 56.400 0.027 0.000 0.767 98 E CB 1.717 31.439 29.700 0.038 0.000 1.220 98 E HN 0.376 nan 8.360 nan 0.000 0.427 99 E N 0.477 120.675 120.200 -0.002 0.000 2.277 99 E HA 0.763 5.111 4.350 -0.003 0.000 0.266 99 E C -1.404 175.190 176.600 -0.011 0.000 0.901 99 E CA -0.878 55.508 56.400 -0.024 0.000 0.782 99 E CB 2.167 31.844 29.700 -0.037 0.000 1.228 99 E HN 0.476 nan 8.360 nan 0.000 0.424 100 A N 1.156 123.960 122.820 -0.027 0.000 2.486 100 A HA 0.796 5.114 4.320 -0.003 0.000 0.300 100 A C -0.922 176.709 177.584 0.079 0.000 1.048 100 A CA -0.684 51.373 52.037 0.033 0.000 0.696 100 A CB 1.671 20.700 19.000 0.049 0.000 1.278 100 A HN 0.450 nan 8.150 nan 0.000 0.405 101 T N 0.229 114.882 114.554 0.165 0.000 2.893 101 T HA 0.780 5.129 4.350 -0.003 0.000 0.291 101 T C 0.002 174.905 174.700 0.339 0.000 1.028 101 T CA 0.137 62.408 62.100 0.285 0.000 0.995 101 T CB 1.836 70.842 68.868 0.230 0.000 1.051 101 T HN 2.246 nan 8.240 nan 0.000 0.470 102 G N 2.160 111.212 108.800 0.421 0.000 2.314 102 G HA2 0.131 4.090 3.960 -0.003 0.000 0.286 102 G HA3 0.131 4.090 3.960 -0.003 0.000 0.286 102 G C -1.005 174.173 174.900 0.463 0.000 1.270 102 G CA -0.797 44.614 45.100 0.518 0.000 1.277 102 G HN 0.716 nan 8.290 nan 0.000 0.635 103 Q N 0.271 120.266 119.800 0.325 0.000 2.315 103 Q HA 0.821 5.159 4.340 -0.003 0.000 0.273 103 Q C -0.818 175.170 176.000 -0.021 0.000 1.053 103 Q CA -1.198 54.611 55.803 0.009 0.000 0.817 103 Q CB 2.353 31.018 28.738 -0.122 0.000 1.326 103 Q HN 0.982 nan 8.270 nan 0.000 0.423 104 F N -0.513 119.245 119.950 -0.321 0.000 2.664 104 F HA 0.596 5.121 4.527 -0.003 0.000 0.317 104 F C -1.576 173.916 175.800 -0.513 0.000 1.108 104 F CA -0.998 56.611 58.000 -0.652 0.000 0.957 104 F CB 1.628 40.391 39.000 -0.396 0.000 1.365 104 F HN 0.512 nan 8.300 nan 0.000 0.475 105 H N 1.863 120.698 119.070 -0.393 0.000 2.658 105 H HA 0.552 5.107 4.556 -0.003 0.000 0.337 105 H C -1.656 173.725 175.328 0.089 0.000 1.009 105 H CA -0.734 55.197 56.048 -0.196 0.000 1.231 105 H CB 2.045 31.689 29.762 -0.197 0.000 1.508 105 H HN 0.918 nan 8.280 nan 0.000 0.517 106 V N 7.323 126.990 119.914 -0.411 0.000 2.498 106 V HA 0.369 4.487 4.120 -0.003 0.000 0.279 106 V C -1.117 174.636 176.094 -0.568 0.000 1.048 106 V CA -0.115 61.959 62.300 -0.376 0.000 0.967 106 V CB 0.265 32.009 31.823 -0.133 0.000 0.988 106 V HN 0.650 nan 8.190 nan 0.000 0.473 107 Y N 0.000 120.090 120.300 -0.349 0.000 2.660 107 Y HA 0.000 4.549 4.550 -0.002 0.000 0.201 107 Y CA 0.000 57.994 58.100 -0.177 0.000 1.940 107 Y CB 0.000 38.453 38.460 -0.011 0.000 1.050 107 Y HN 0.000 nan 8.280 nan 0.000 0.758