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 2z17_1_A DATA FIRST_RESID 11 DATA SEQUENCE FSWSQRKLVT VEKQDNETFG FEIQSYRPQN QNACSSEMFT LICKIQEDSP DATA SEQUENCE AHCAGLQAGD VLANINGVST EGFTYKQVVD LIRSSGNLLT IETL 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 11 F HA 0.000 nan 4.527 nan 0.000 0.279 11 F C 0.000 175.864 175.800 0.107 0.000 0.967 11 F CA 0.000 58.026 58.000 0.042 0.000 1.383 11 F CB 0.000 39.002 39.000 0.003 0.000 1.145 12 S N 2.701 118.661 115.700 0.433 0.000 3.818 12 S HA -0.215 4.255 4.470 0.000 0.000 0.171 12 S C -0.369 174.476 174.600 0.408 0.000 0.475 12 S CA 1.112 59.500 58.200 0.313 0.000 1.379 12 S CB -1.701 61.604 63.200 0.175 0.000 1.480 12 S HN 0.829 nan 8.310 nan 0.000 0.313 13 W N 1.766 123.241 121.300 0.290 0.000 2.986 13 W HA 0.422 5.083 4.660 0.001 0.000 0.345 13 W C -1.238 175.435 176.519 0.256 0.000 1.191 13 W CA -0.343 57.111 57.345 0.181 0.000 1.170 13 W CB 0.415 29.887 29.460 0.019 0.000 1.438 13 W HN 1.392 nan 8.180 nan 0.000 0.567 14 S N 2.283 116.703 115.700 -2.133 0.000 3.162 14 S HA -0.239 4.231 4.470 0.000 0.000 0.840 14 S C -0.520 173.630 174.600 -0.751 0.000 0.985 14 S CA 0.090 57.041 58.200 -2.081 0.000 1.295 14 S CB -0.808 61.422 63.200 -1.616 0.000 1.006 14 S HN 0.527 nan 8.310 nan 0.000 0.370 15 Q N 2.369 121.866 119.800 -0.506 0.000 2.388 15 Q HA -0.009 4.331 4.340 0.000 0.000 0.302 15 Q C 0.824 176.696 176.000 -0.213 0.000 1.149 15 Q CA 0.793 56.456 55.803 -0.233 0.000 1.014 15 Q CB 0.087 28.747 28.738 -0.129 0.000 1.072 15 Q HN 0.566 nan 8.270 nan 0.000 0.395 16 R N 3.288 123.680 120.500 -0.181 0.000 2.473 16 R HA 0.010 4.350 4.340 0.000 0.000 0.315 16 R C 0.126 176.350 176.300 -0.127 0.000 0.972 16 R CA 0.633 56.635 56.100 -0.163 0.000 1.047 16 R CB 0.147 30.363 30.300 -0.141 0.000 0.932 16 R HN 0.415 nan 8.270 nan 0.000 0.411 17 K N 2.029 122.352 120.400 -0.129 0.000 2.395 17 K HA 0.499 4.819 4.320 0.000 0.000 0.247 17 K C -1.102 175.436 176.600 -0.102 0.000 0.973 17 K CA -1.149 55.075 56.287 -0.104 0.000 0.828 17 K CB 1.607 34.048 32.500 -0.097 0.000 1.272 17 K HN 0.087 nan 8.250 nan 0.000 0.439 18 L N 2.156 123.328 121.223 -0.084 0.000 2.401 18 L HA 0.386 4.726 4.340 0.000 0.000 0.263 18 L C -1.515 175.312 176.870 -0.072 0.000 1.004 18 L CA -0.674 54.118 54.840 -0.080 0.000 0.881 18 L CB 1.339 43.357 42.059 -0.068 0.000 1.219 18 L HN 0.570 nan 8.230 nan 0.000 0.441 19 V N 2.740 122.604 119.914 -0.083 0.000 2.919 19 V HA 0.707 4.827 4.120 0.000 0.000 0.316 19 V C -0.038 176.011 176.094 -0.075 0.000 1.077 19 V CA -0.529 61.727 62.300 -0.074 0.000 0.977 19 V CB 2.343 34.118 31.823 -0.080 0.000 1.039 19 V HN 0.686 nan 8.190 nan 0.000 0.441 20 T N 2.254 116.775 114.554 -0.054 0.000 2.906 20 T HA 0.508 4.858 4.350 0.000 0.000 0.302 20 T C -0.717 173.968 174.700 -0.025 0.000 1.002 20 T CA -0.268 61.803 62.100 -0.049 0.000 0.988 20 T CB 1.322 70.173 68.868 -0.029 0.000 0.972 20 T HN 0.365 nan 8.240 nan 0.000 0.447 21 V N 4.431 124.318 119.914 -0.045 0.000 2.472 21 V HA 0.576 4.697 4.120 0.000 0.000 0.290 21 V C 0.078 176.264 176.094 0.153 0.000 1.037 21 V CA -0.906 61.415 62.300 0.034 0.000 0.908 21 V CB 1.516 33.343 31.823 0.007 0.000 0.985 21 V HN 0.930 nan 8.190 nan 0.000 0.454 22 E N 4.198 124.528 120.200 0.216 0.000 2.277 22 E HA 0.838 5.189 4.350 0.000 0.000 0.266 22 E C -1.069 175.675 176.600 0.240 0.000 0.901 22 E CA -1.204 55.349 56.400 0.256 0.000 0.782 22 E CB 2.727 32.507 29.700 0.133 0.000 1.228 22 E HN 0.717 nan 8.360 nan 0.000 0.424 23 K N 0.737 121.225 120.400 0.147 0.000 2.499 23 K HA 0.304 4.624 4.320 0.000 0.000 0.277 23 K C -0.938 175.632 176.600 -0.050 0.000 1.025 23 K CA -1.035 55.255 56.287 0.005 0.000 0.900 23 K CB 1.382 33.771 32.500 -0.184 0.000 1.494 23 K HN 0.491 nan 8.250 nan 0.000 0.442 24 Q N 0.809 120.568 119.800 -0.067 0.000 2.352 24 Q HA 0.038 4.378 4.340 0.000 0.000 0.260 24 Q C -0.347 175.596 176.000 -0.096 0.000 0.976 24 Q CA 0.064 55.830 55.803 -0.060 0.000 0.881 24 Q CB 0.841 29.550 28.738 -0.048 0.000 1.235 24 Q HN 0.564 nan 8.270 nan 0.000 0.419 25 D N 1.195 121.553 120.400 -0.070 0.000 2.203 25 D HA -0.194 4.446 4.640 0.000 0.000 0.199 25 D C 0.651 176.896 176.300 -0.091 0.000 0.997 25 D CA 1.379 55.333 54.000 -0.076 0.000 0.863 25 D CB 0.046 40.818 40.800 -0.047 0.000 0.928 25 D HN 0.365 nan 8.370 nan 0.000 0.458 26 N N -0.014 118.637 118.700 -0.081 0.000 2.328 26 N HA 0.084 4.824 4.740 0.000 0.000 0.247 26 N C -1.077 174.378 175.510 -0.092 0.000 1.165 26 N CA -0.230 52.772 53.050 -0.080 0.000 0.873 26 N CB 0.264 38.719 38.487 -0.054 0.000 1.125 26 N HN 0.326 nan 8.380 nan 0.000 0.513 27 E N -1.895 118.228 120.200 -0.128 0.000 2.378 27 E HA 0.464 4.814 4.350 0.000 0.000 0.265 27 E C -0.675 175.795 176.600 -0.218 0.000 0.932 27 E CA -0.942 55.377 56.400 -0.134 0.000 0.795 27 E CB 0.880 30.518 29.700 -0.103 0.000 1.296 27 E HN 0.073 nan 8.360 nan 0.000 0.438 28 T N -1.868 112.569 114.554 -0.195 0.000 2.934 28 T HA 0.293 4.643 4.350 0.000 0.000 0.283 28 T C 0.523 175.064 174.700 -0.264 0.000 1.005 28 T CA -0.744 61.195 62.100 -0.268 0.000 1.041 28 T CB 0.364 69.123 68.868 -0.183 0.000 1.042 28 T HN 0.463 nan 8.240 nan 0.000 0.505 29 F N 1.021 120.857 119.950 -0.189 0.000 2.333 29 F HA 0.167 4.695 4.527 0.001 0.000 0.300 29 F C 2.291 178.062 175.800 -0.048 0.000 1.083 29 F CA 1.143 59.077 58.000 -0.110 0.000 1.395 29 F CB -0.289 38.639 39.000 -0.120 0.000 1.056 29 F HN 1.014 nan 8.300 nan 0.000 0.529 30 G N -0.207 108.590 108.800 -0.005 0.000 2.138 30 G HA2 -0.233 3.727 3.960 0.000 0.000 0.193 30 G HA3 -0.233 3.727 3.960 0.000 0.000 0.193 30 G C -0.107 174.886 174.900 0.156 0.000 0.998 30 G CA -0.128 45.015 45.100 0.073 0.000 0.668 30 G HN 0.376 nan 8.290 nan 0.000 0.516 31 F N -0.962 119.056 119.950 0.113 0.000 2.640 31 F HA 0.942 5.469 4.527 -0.000 0.000 0.324 31 F C -0.434 175.412 175.800 0.077 0.000 1.077 31 F CA -2.025 56.025 58.000 0.083 0.000 0.965 31 F CB 1.187 40.231 39.000 0.073 0.000 1.351 31 F HN -0.052 nan 8.300 nan 0.000 0.487 32 E N 2.373 122.806 120.200 0.389 0.000 2.248 32 E HA 0.499 4.849 4.350 0.000 0.000 0.267 32 E C -0.652 176.136 176.600 0.314 0.000 0.877 32 E CA -0.535 56.028 56.400 0.271 0.000 0.759 32 E CB 2.993 32.798 29.700 0.175 0.000 1.182 32 E HN 0.822 nan 8.360 nan 0.000 0.418 33 I N -1.393 119.341 120.570 0.274 0.000 3.205 33 I HA 0.580 4.751 4.170 0.000 0.000 0.310 33 I C -0.368 175.922 176.117 0.289 0.000 1.089 33 I CA -0.844 60.584 61.300 0.213 0.000 1.023 33 I CB 1.761 39.815 38.000 0.089 0.000 1.269 33 I HN 0.103 nan 8.210 nan 0.000 0.512 34 Q N 1.771 121.710 119.800 0.232 0.000 2.443 34 Q HA 0.323 4.663 4.340 0.000 0.000 0.241 34 Q C -1.674 174.285 176.000 -0.068 0.000 0.880 34 Q CA -0.243 55.641 55.803 0.135 0.000 0.974 34 Q CB 2.360 31.164 28.738 0.111 0.000 1.482 34 Q HN 0.856 nan 8.270 nan 0.000 0.448 35 S N 2.503 118.170 115.700 -0.055 0.000 2.545 35 S HA 0.590 5.060 4.470 0.000 0.000 0.275 35 S C -1.012 173.323 174.600 -0.441 0.000 1.299 35 S CA -0.044 58.094 58.200 -0.103 0.000 1.048 35 S CB 0.219 63.478 63.200 0.097 0.000 0.938 35 S HN 0.289 nan 8.310 nan 0.000 0.496 36 Y N 1.813 122.061 120.300 -0.086 0.000 2.361 36 Y HA 0.448 4.998 4.550 -0.000 0.000 0.337 36 Y C 0.519 176.575 175.900 0.261 0.000 0.965 36 Y CA -0.781 57.337 58.100 0.030 0.000 1.091 36 Y CB 1.209 39.628 38.460 -0.068 0.000 1.182 36 Y HN 0.429 nan 8.280 nan 0.000 0.450 37 R N 4.443 125.125 120.500 0.304 0.000 2.407 37 R HA 0.445 4.785 4.340 0.000 0.000 0.303 37 R C -2.674 173.768 176.300 0.238 0.000 0.981 37 R CA -1.898 54.355 56.100 0.254 0.000 0.905 37 R CB 1.229 31.616 30.300 0.145 0.000 1.099 37 R HN 0.383 nan 8.270 nan 0.000 0.459 38 P HA 0.099 nan 4.420 nan 0.000 0.287 38 P C -1.014 176.339 177.300 0.088 0.000 1.294 38 P CA -0.457 62.719 63.100 0.127 0.000 0.776 38 P CB 1.319 33.065 31.700 0.077 0.000 0.889 39 Q N 3.036 122.882 119.800 0.077 0.000 3.041 39 Q HA 0.205 4.545 4.340 0.000 0.000 0.372 39 Q C -0.384 175.640 176.000 0.040 0.000 1.241 39 Q CA -0.057 55.779 55.803 0.056 0.000 1.010 39 Q CB -0.664 28.107 28.738 0.053 0.000 1.467 39 Q HN 0.644 nan 8.270 nan 0.000 0.462 40 N N -0.502 118.219 118.700 0.035 0.000 3.429 40 N HA 0.014 4.754 4.740 0.000 0.000 0.221 40 N C -0.968 174.552 175.510 0.017 0.000 1.195 40 N CA -0.584 52.480 53.050 0.023 0.000 0.938 40 N CB 0.754 39.253 38.487 0.019 0.000 1.609 40 N HN -0.036 nan 8.380 nan 0.000 0.704 41 Q N 2.034 121.843 119.800 0.015 0.000 2.304 41 Q HA 0.433 4.773 4.340 0.000 0.000 0.260 41 Q C -0.611 175.394 176.000 0.007 0.000 0.965 41 Q CA 0.016 55.827 55.803 0.012 0.000 0.898 41 Q CB 1.111 29.857 28.738 0.013 0.000 1.196 41 Q HN 0.840 nan 8.270 nan 0.000 0.402 42 N N 0.035 118.738 118.700 0.004 0.000 3.411 42 N HA 0.178 4.918 4.740 0.000 0.000 0.312 42 N C -0.246 175.264 175.510 -0.001 0.000 1.454 42 N CA -0.143 52.907 53.050 0.001 0.000 0.863 42 N CB -0.329 38.158 38.487 -0.001 0.000 1.747 42 N HN 0.356 nan 8.380 nan 0.000 0.474 43 A N -0.854 121.965 122.820 -0.002 0.000 2.194 43 A HA -0.004 4.316 4.320 0.000 0.000 0.220 43 A C 1.020 178.602 177.584 -0.002 0.000 1.162 43 A CA 1.475 53.511 52.037 -0.002 0.000 0.674 43 A CB -1.410 17.589 19.000 -0.003 0.000 0.789 43 A HN 0.618 nan 8.150 nan 0.000 0.470 44 C N -2.541 116.756 119.300 -0.006 0.000 2.131 44 C HA 0.679 5.139 4.460 0.000 0.000 0.077 44 C C 0.822 175.808 174.990 -0.006 0.000 2.551 44 C CA -0.110 58.904 59.018 -0.007 0.000 1.751 44 C CB 0.165 27.893 27.740 -0.020 0.000 2.559 44 C HN 0.385 nan 8.230 nan 0.000 0.278 45 S N 0.088 115.779 115.700 -0.014 0.000 2.543 45 S HA 0.479 4.949 4.470 0.000 0.000 0.273 45 S C -0.610 173.978 174.600 -0.019 0.000 1.152 45 S CA -0.468 57.725 58.200 -0.011 0.000 0.910 45 S CB 1.716 64.912 63.200 -0.007 0.000 1.105 45 S HN 0.809 nan 8.310 nan 0.000 0.465 46 S N 1.551 117.251 115.700 0.001 0.000 2.661 46 S HA 0.802 5.273 4.470 0.000 0.000 0.265 46 S C 0.042 174.661 174.600 0.033 0.000 1.225 46 S CA -0.474 57.736 58.200 0.017 0.000 0.986 46 S CB 0.339 63.556 63.200 0.027 0.000 1.008 46 S HN 0.934 nan 8.310 nan 0.000 0.565 47 E N -1.728 118.512 120.200 0.066 0.000 8.643 47 E HA -0.176 4.174 4.350 0.000 0.000 0.478 47 E C -0.717 175.985 176.600 0.170 0.000 1.175 47 E CA 0.070 56.531 56.400 0.102 0.000 2.097 47 E CB -0.521 29.229 29.700 0.083 0.000 1.001 47 E HN 0.726 nan 8.360 nan 0.000 0.262 48 M N 2.290 122.013 119.600 0.205 0.000 2.199 48 M HA 0.257 4.737 4.480 0.000 0.000 0.346 48 M C -0.376 176.167 176.300 0.405 0.000 1.120 48 M CA 1.562 57.032 55.300 0.284 0.000 0.932 48 M CB -0.239 32.492 32.600 0.217 0.000 1.724 48 M HN 0.458 nan 8.290 nan 0.000 0.465 49 F N 1.415 121.461 119.950 0.161 0.000 2.639 49 F HA 0.612 5.139 4.527 0.001 0.000 0.320 49 F C -1.469 174.465 175.800 0.224 0.000 1.128 49 F CA -1.069 57.029 58.000 0.164 0.000 1.037 49 F CB 0.576 39.678 39.000 0.171 0.000 1.288 49 F HN 0.429 nan 8.300 nan 0.000 0.463 50 T N 5.847 120.439 114.554 0.062 0.000 2.824 50 T HA 0.720 5.070 4.350 0.000 0.000 0.280 50 T C -0.697 173.981 174.700 -0.037 0.000 0.995 50 T CA -0.577 61.512 62.100 -0.019 0.000 1.009 50 T CB 1.526 70.414 68.868 0.034 0.000 0.955 50 T HN 0.911 nan 8.240 nan 0.000 0.452 51 L N 2.437 123.659 121.223 -0.002 0.000 2.354 51 L HA 0.710 5.050 4.340 0.000 0.000 0.264 51 L C -1.027 175.887 176.870 0.073 0.000 1.008 51 L CA -1.240 53.615 54.840 0.025 0.000 0.819 51 L CB 1.417 43.466 42.059 -0.017 0.000 1.339 51 L HN 0.588 nan 8.230 nan 0.000 0.420 52 I N 2.673 123.261 120.570 0.031 0.000 2.556 52 I HA 0.050 4.220 4.170 0.000 0.000 0.284 52 I C 0.930 177.110 176.117 0.106 0.000 1.114 52 I CA -0.335 60.994 61.300 0.050 0.000 1.418 52 I CB 1.107 39.079 38.000 -0.047 0.000 1.394 52 I HN 0.920 nan 8.210 nan 0.000 0.552 53 C N 3.016 122.406 119.300 0.149 0.000 3.097 53 C HA 0.412 4.872 4.460 0.000 0.000 0.335 53 C C 0.555 175.614 174.990 0.115 0.000 1.283 53 C CA -0.223 58.878 59.018 0.138 0.000 1.778 53 C CB -0.478 27.364 27.740 0.170 0.000 2.365 53 C HN 0.652 nan 8.230 nan 0.000 0.627 54 K N 0.628 121.107 120.400 0.132 0.000 2.498 54 K HA 0.765 5.085 4.320 0.000 0.000 0.254 54 K C -1.532 175.147 176.600 0.133 0.000 0.933 54 K CA -0.388 55.963 56.287 0.107 0.000 0.806 54 K CB 1.425 33.979 32.500 0.091 0.000 1.301 54 K HN 0.311 nan 8.250 nan 0.000 0.432 55 I N 2.802 123.423 120.570 0.085 0.000 2.466 55 I HA 0.273 4.443 4.170 0.000 0.000 0.289 55 I C -0.560 175.570 176.117 0.023 0.000 1.026 55 I CA -1.189 60.164 61.300 0.089 0.000 1.078 55 I CB 2.103 40.138 38.000 0.058 0.000 1.249 55 I HN 0.397 nan 8.210 nan 0.000 0.429 56 Q N 4.077 123.909 119.800 0.054 0.000 2.296 56 Q HA 0.094 4.434 4.340 0.000 0.000 0.262 56 Q C -0.239 175.757 176.000 -0.006 0.000 0.981 56 Q CA -0.044 55.775 55.803 0.026 0.000 0.905 56 Q CB 0.734 29.501 28.738 0.048 0.000 1.186 56 Q HN 0.410 nan 8.270 nan 0.000 0.399 57 E N 3.018 123.187 120.200 -0.051 0.000 2.414 57 E HA -0.079 4.271 4.350 0.000 0.000 0.263 57 E C -0.337 176.330 176.600 0.111 0.000 1.000 57 E CA 0.753 57.115 56.400 -0.062 0.000 0.914 57 E CB 0.266 29.943 29.700 -0.038 0.000 0.948 57 E HN 0.652 nan 8.360 nan 0.000 0.444 58 D N 1.142 121.736 120.400 0.322 0.000 2.328 58 D HA -0.227 4.413 4.640 0.000 0.000 0.167 58 D C -0.184 176.219 176.300 0.172 0.000 1.205 58 D CA 1.480 55.617 54.000 0.230 0.000 1.128 58 D CB -1.841 39.033 40.800 0.123 0.000 1.157 58 D HN 0.619 nan 8.370 nan 0.000 0.468 59 S N 1.001 116.803 115.700 0.170 0.000 2.569 59 S HA 0.189 4.660 4.470 0.000 0.000 0.274 59 S C -1.082 173.623 174.600 0.175 0.000 1.353 59 S CA -0.340 57.947 58.200 0.145 0.000 1.023 59 S CB 1.427 64.712 63.200 0.141 0.000 0.876 59 S HN -0.040 nan 8.310 nan 0.000 0.540 60 P HA -0.166 nan 4.420 nan 0.000 0.216 60 P C 1.578 179.007 177.300 0.215 0.000 1.153 60 P CA 2.021 65.229 63.100 0.179 0.000 0.858 60 P CB -0.466 31.361 31.700 0.211 0.000 0.789 61 A N -0.358 122.641 122.820 0.298 0.000 1.940 61 A HA -0.265 4.055 4.320 0.000 0.000 0.219 61 A C 2.417 180.144 177.584 0.238 0.000 1.176 61 A CA 1.859 54.078 52.037 0.303 0.000 0.631 61 A CB -2.049 17.262 19.000 0.518 0.000 0.814 61 A HN 0.296 nan 8.150 nan 0.000 0.446 62 H N -1.248 117.897 119.070 0.126 0.000 2.293 62 H HA -0.175 4.380 4.556 -0.001 0.000 0.300 62 H C 2.197 177.561 175.328 0.061 0.000 1.082 62 H CA 1.651 57.749 56.048 0.083 0.000 1.308 62 H CB -0.093 29.714 29.762 0.076 0.000 1.375 62 H HN 0.492 nan 8.280 nan 0.000 0.495 63 C N 1.022 120.328 119.300 0.010 0.000 2.413 63 C HA -0.130 4.330 4.460 0.000 0.000 0.277 63 C C 3.116 178.083 174.990 -0.038 0.000 1.265 63 C CA 0.956 59.924 59.018 -0.084 0.000 1.752 63 C CB -1.219 26.512 27.740 -0.014 0.000 1.998 63 C HN 0.713 nan 8.230 nan 0.000 0.489 64 A N -0.812 122.021 122.820 0.021 0.000 2.121 64 A HA 0.328 4.648 4.320 0.000 0.000 0.218 64 A C 1.761 179.337 177.584 -0.012 0.000 1.154 64 A CA 1.677 53.719 52.037 0.008 0.000 0.679 64 A CB -0.685 18.328 19.000 0.021 0.000 0.795 64 A HN 1.377 nan 8.150 nan 0.000 0.458 65 G N -1.732 107.065 108.800 -0.004 0.000 2.145 65 G HA2 -0.126 3.835 3.960 0.000 0.000 0.176 65 G HA3 -0.126 3.835 3.960 0.000 0.000 0.176 65 G C -0.151 174.757 174.900 0.014 0.000 1.013 65 G CA -0.021 45.078 45.100 -0.002 0.000 0.689 65 G HN 0.362 nan 8.290 nan 0.000 0.506 66 L N 0.207 121.454 121.223 0.040 0.000 2.334 66 L HA 0.604 4.944 4.340 0.000 0.000 0.277 66 L C 0.611 177.514 176.870 0.054 0.000 1.075 66 L CA -0.460 54.382 54.840 0.003 0.000 0.804 66 L CB 1.357 43.387 42.059 -0.050 0.000 1.174 66 L HN 0.260 nan 8.230 nan 0.000 0.438 67 Q N 1.584 121.396 119.800 0.020 0.000 2.397 67 Q HA 0.533 4.873 4.340 0.000 0.000 0.275 67 Q C -0.753 175.275 176.000 0.047 0.000 1.090 67 Q CA -0.959 54.878 55.803 0.056 0.000 0.809 67 Q CB 2.573 31.358 28.738 0.078 0.000 1.362 67 Q HN 0.733 nan 8.270 nan 0.000 0.431 68 A N 0.591 123.450 122.820 0.065 0.000 2.515 68 A HA 0.473 4.793 4.320 0.000 0.000 0.263 68 A C 1.038 178.684 177.584 0.102 0.000 1.096 68 A CA 1.178 53.259 52.037 0.073 0.000 0.769 68 A CB -0.742 18.300 19.000 0.070 0.000 1.040 68 A HN 1.005 nan 8.150 nan 0.000 0.505 69 G N 2.076 110.938 108.800 0.103 0.000 2.480 69 G HA2 -0.145 3.815 3.960 0.000 0.000 0.193 69 G HA3 -0.145 3.815 3.960 0.000 0.000 0.193 69 G C -0.056 174.930 174.900 0.144 0.000 1.004 69 G CA -0.004 45.198 45.100 0.169 0.000 0.696 69 G HN 0.703 nan 8.290 nan 0.000 0.478 70 D N 0.999 121.430 120.400 0.051 0.000 2.488 70 D HA 0.366 5.006 4.640 0.000 0.000 0.238 70 D C 0.354 176.651 176.300 -0.005 0.000 1.138 70 D CA 0.559 54.543 54.000 -0.028 0.000 0.873 70 D CB 1.776 42.522 40.800 -0.090 0.000 1.183 70 D HN 0.133 nan 8.370 nan 0.000 0.458 71 V N 4.418 124.336 119.914 0.007 0.000 2.347 71 V HA 0.068 4.188 4.120 0.000 0.000 0.280 71 V C 0.182 176.256 176.094 -0.032 0.000 1.021 71 V CA -0.857 61.480 62.300 0.061 0.000 0.847 71 V CB 1.401 33.361 31.823 0.227 0.000 0.990 71 V HN 0.310 nan 8.190 nan 0.000 0.444 72 L N 4.974 126.169 121.223 -0.047 0.000 2.600 72 L HA 0.241 4.581 4.340 0.000 0.000 0.278 72 L C 1.122 177.934 176.870 -0.097 0.000 1.139 72 L CA 0.833 55.616 54.840 -0.095 0.000 0.933 72 L CB 0.175 42.176 42.059 -0.097 0.000 1.266 72 L HN 0.794 nan 8.230 nan 0.000 0.471 73 A N 3.611 126.353 122.820 -0.130 0.000 1.993 73 A HA 0.241 4.561 4.320 0.000 0.000 0.207 73 A C 0.796 178.273 177.584 -0.178 0.000 1.224 73 A CA 0.259 52.204 52.037 -0.153 0.000 0.749 73 A CB 0.207 19.111 19.000 -0.161 0.000 0.884 73 A HN 0.615 nan 8.150 nan 0.000 0.467 74 N N -0.385 118.221 118.700 -0.157 0.000 2.371 74 N HA 0.544 5.284 4.740 0.000 0.000 0.291 74 N C -1.882 173.556 175.510 -0.121 0.000 1.053 74 N CA -0.107 52.856 53.050 -0.145 0.000 0.870 74 N CB 1.939 40.355 38.487 -0.120 0.000 1.503 74 N HN 0.154 nan 8.380 nan 0.000 0.485 75 I N 1.512 122.021 120.570 -0.102 0.000 2.436 75 I HA 0.223 4.393 4.170 0.000 0.000 0.289 75 I C 0.238 176.334 176.117 -0.034 0.000 1.010 75 I CA -0.470 60.791 61.300 -0.064 0.000 1.098 75 I CB 1.012 38.995 38.000 -0.028 0.000 1.266 75 I HN 0.519 nan 8.210 nan 0.000 0.434 76 N N 4.732 123.410 118.700 -0.037 0.000 2.708 76 N HA -0.238 4.502 4.740 0.000 0.000 0.251 76 N C 0.872 176.373 175.510 -0.015 0.000 1.017 76 N CA 0.535 53.574 53.050 -0.019 0.000 0.742 76 N CB -0.661 37.829 38.487 0.004 0.000 0.943 76 N HN 1.159 nan 8.380 nan 0.000 0.539 77 G N -1.835 106.945 108.800 -0.033 0.000 2.153 77 G HA2 -0.294 3.666 3.960 0.000 0.000 0.252 77 G HA3 -0.294 3.666 3.960 0.000 0.000 0.252 77 G C -0.046 174.837 174.900 -0.028 0.000 0.994 77 G CA 0.258 45.339 45.100 -0.031 0.000 0.698 77 G HN 0.405 nan 8.290 nan 0.000 0.521 78 V N 0.991 120.885 119.914 -0.034 0.000 2.350 78 V HA 0.628 4.749 4.120 0.000 0.000 0.285 78 V C 0.894 176.908 176.094 -0.133 0.000 1.014 78 V CA -0.115 62.168 62.300 -0.028 0.000 0.831 78 V CB 1.506 33.362 31.823 0.055 0.000 1.000 78 V HN 0.561 nan 8.190 nan 0.000 0.433 79 S N 3.438 119.047 115.700 -0.151 0.000 2.546 79 S HA 0.048 4.518 4.470 0.000 0.000 0.290 79 S C 1.296 175.553 174.600 -0.571 0.000 1.290 79 S CA 0.386 58.437 58.200 -0.248 0.000 1.069 79 S CB 0.617 63.721 63.200 -0.160 0.000 0.846 79 S HN 1.033 nan 8.310 nan 0.000 0.495 80 T N 1.437 115.586 114.554 -0.675 0.000 3.145 80 T HA 0.292 4.642 4.350 0.000 0.000 0.255 80 T C 0.376 174.581 174.700 -0.825 0.000 1.039 80 T CA -0.404 60.922 62.100 -1.290 0.000 0.928 80 T CB -0.067 68.371 68.868 -0.717 0.000 1.029 80 T HN 0.682 nan 8.240 nan 0.000 0.554 81 E N 0.633 120.604 120.200 -0.381 0.000 2.366 81 E HA 0.423 4.773 4.350 0.000 0.000 0.266 81 E C 1.157 177.818 176.600 0.101 0.000 1.051 81 E CA 0.557 56.907 56.400 -0.083 0.000 0.884 81 E CB 0.394 30.076 29.700 -0.030 0.000 1.006 81 E HN 0.447 nan 8.360 nan 0.000 0.417 82 G N 3.278 112.186 108.800 0.179 0.000 2.176 82 G HA2 -0.270 3.690 3.960 0.000 0.000 0.253 82 G HA3 -0.270 3.690 3.960 0.000 0.000 0.253 82 G C -0.081 175.024 174.900 0.342 0.000 0.979 82 G CA -0.014 45.221 45.100 0.224 0.000 0.641 82 G HN 0.431 nan 8.290 nan 0.000 0.530 83 F N 2.832 122.814 119.950 0.054 0.000 2.495 83 F HA 0.481 5.006 4.527 -0.002 0.000 0.365 83 F C 1.625 177.462 175.800 0.061 0.000 1.090 83 F CA -0.141 57.886 58.000 0.046 0.000 1.235 83 F CB 0.795 39.815 39.000 0.032 0.000 1.119 83 F HN 0.227 nan 8.300 nan 0.000 0.562 84 T N 1.045 115.681 114.554 0.136 0.000 2.904 84 T HA 0.106 4.456 4.350 0.000 0.000 0.290 84 T C 1.102 175.897 174.700 0.159 0.000 1.018 84 T CA -0.440 61.735 62.100 0.125 0.000 1.075 84 T CB 0.527 69.432 68.868 0.061 0.000 0.986 84 T HN 0.604 nan 8.240 nan 0.000 0.523 85 Y N 2.023 122.349 120.300 0.042 0.000 2.132 85 Y HA -0.271 4.280 4.550 0.002 0.000 0.280 85 Y C 2.602 178.523 175.900 0.035 0.000 1.193 85 Y CA 2.427 60.548 58.100 0.035 0.000 1.157 85 Y CB -0.146 38.310 38.460 -0.005 0.000 0.966 85 Y HN 0.822 nan 8.280 nan 0.000 0.511 86 K N -0.100 120.430 120.400 0.217 0.000 2.148 86 K HA -0.223 4.097 4.320 0.000 0.000 0.204 86 K C 1.990 178.584 176.600 -0.009 0.000 1.050 86 K CA 1.744 58.097 56.287 0.109 0.000 0.942 86 K CB -0.168 32.392 32.500 0.100 0.000 0.724 86 K HN 0.528 nan 8.250 nan 0.000 0.446 87 Q N 0.182 119.947 119.800 -0.058 0.000 2.046 87 Q HA -0.127 4.213 4.340 0.000 0.000 0.200 87 Q C 2.157 178.118 176.000 -0.065 0.000 0.975 87 Q CA 1.685 57.381 55.803 -0.179 0.000 0.836 87 Q CB -0.051 28.395 28.738 -0.486 0.000 0.896 87 Q HN 0.137 nan 8.270 nan 0.000 0.428 88 V N 0.514 120.456 119.914 0.048 0.000 2.332 88 V HA -0.249 3.871 4.120 0.000 0.000 0.248 88 V C 2.257 178.353 176.094 0.002 0.000 1.055 88 V CA 1.574 63.941 62.300 0.112 0.000 1.038 88 V CB -0.575 31.276 31.823 0.046 0.000 0.651 88 V HN 0.189 nan 8.190 nan 0.000 0.450 89 V N 0.054 119.909 119.914 -0.098 0.000 2.358 89 V HA -0.219 3.901 4.120 0.000 0.000 0.246 89 V C 2.292 178.383 176.094 -0.006 0.000 1.047 89 V CA 2.090 64.345 62.300 -0.075 0.000 1.035 89 V CB -0.689 31.072 31.823 -0.104 0.000 0.658 89 V HN 0.536 nan 8.190 nan 0.000 0.452 90 D N -0.064 120.330 120.400 -0.009 0.000 2.117 90 D HA -0.153 4.487 4.640 0.000 0.000 0.197 90 D C 2.094 178.405 176.300 0.019 0.000 0.987 90 D CA 1.156 55.156 54.000 -0.001 0.000 0.829 90 D CB -0.239 40.546 40.800 -0.024 0.000 0.961 90 D HN 0.332 nan 8.370 nan 0.000 0.460 91 L N 0.573 121.816 121.223 0.033 0.000 2.017 91 L HA -0.150 4.190 4.340 0.000 0.000 0.208 91 L C 2.378 179.297 176.870 0.081 0.000 1.073 91 L CA 0.960 55.841 54.840 0.068 0.000 0.745 91 L CB -0.174 41.964 42.059 0.133 0.000 0.894 91 L HN -0.002 nan 8.230 nan 0.000 0.432 92 I N -0.358 120.267 120.570 0.092 0.000 2.194 92 I HA -0.357 3.813 4.170 0.000 0.000 0.246 92 I C 2.582 178.788 176.117 0.148 0.000 1.093 92 I CA 1.393 62.771 61.300 0.130 0.000 1.355 92 I CB -0.332 37.760 38.000 0.153 0.000 1.046 92 I HN 0.280 nan 8.210 nan 0.000 0.413 93 R N 0.406 120.960 120.500 0.090 0.000 2.189 93 R HA -0.089 4.251 4.340 0.000 0.000 0.218 93 R C 2.383 178.720 176.300 0.061 0.000 1.074 93 R CA 1.393 57.532 56.100 0.066 0.000 0.991 93 R CB -0.316 30.002 30.300 0.030 0.000 0.883 93 R HN 0.440 nan 8.270 nan 0.000 0.457 94 S N -0.243 115.493 115.700 0.060 0.000 2.507 94 S HA -0.014 4.456 4.470 0.000 0.000 0.235 94 S C 1.425 176.063 174.600 0.065 0.000 0.988 94 S CA 0.830 59.060 58.200 0.050 0.000 0.944 94 S CB 0.150 63.376 63.200 0.042 0.000 0.762 94 S HN 0.047 nan 8.310 nan 0.000 0.526 95 S N 0.954 116.713 115.700 0.098 0.000 2.577 95 S HA 0.512 4.982 4.470 0.000 0.000 0.219 95 S C 1.382 176.066 174.600 0.141 0.000 0.962 95 S CA 0.045 58.316 58.200 0.118 0.000 0.921 95 S CB -0.389 62.894 63.200 0.138 0.000 0.789 95 S HN 1.006 nan 8.310 nan 0.000 0.497 96 G N 3.318 112.179 108.800 0.102 0.000 2.596 96 G HA2 -0.333 3.627 3.960 0.000 0.000 0.295 96 G HA3 -0.333 3.627 3.960 0.000 0.000 0.295 96 G C 0.196 175.151 174.900 0.092 0.000 1.240 96 G CA 0.366 45.507 45.100 0.068 0.000 0.985 96 G HN 0.490 nan 8.290 nan 0.000 0.555 97 N N 0.400 119.143 118.700 0.073 0.000 2.313 97 N HA 0.267 5.007 4.740 0.000 0.000 0.207 97 N C 0.006 175.681 175.510 0.274 0.000 1.141 97 N CA 0.314 53.403 53.050 0.065 0.000 0.830 97 N CB 0.543 39.026 38.487 -0.006 0.000 1.008 97 N HN 0.426 nan 8.380 nan 0.000 0.481 98 L N 0.754 122.164 121.223 0.313 0.000 2.354 98 L HA 0.658 4.998 4.340 0.000 0.000 0.269 98 L C -1.484 175.489 176.870 0.172 0.000 1.005 98 L CA -1.009 53.974 54.840 0.239 0.000 0.819 98 L CB 1.902 44.032 42.059 0.119 0.000 1.311 98 L HN -0.136 nan 8.230 nan 0.000 0.423 99 L N 2.697 123.912 121.223 -0.013 0.000 2.526 99 L HA 0.673 5.013 4.340 0.000 0.000 0.263 99 L C -1.057 175.724 176.870 -0.147 0.000 0.943 99 L CA 0.197 54.927 54.840 -0.183 0.000 0.859 99 L CB 2.513 44.168 42.059 -0.673 0.000 1.313 99 L HN 0.679 nan 8.230 nan 0.000 0.406 100 T N 5.632 120.124 114.554 -0.105 0.000 2.807 100 T HA 0.761 5.111 4.350 0.000 0.000 0.279 100 T C -0.713 173.922 174.700 -0.110 0.000 0.993 100 T CA -0.223 61.822 62.100 -0.092 0.000 0.970 100 T CB 1.021 69.854 68.868 -0.058 0.000 0.950 100 T HN 0.399 nan 8.240 nan 0.000 0.441 101 I N 2.353 122.848 120.570 -0.124 0.000 2.534 101 I HA 0.396 4.566 4.170 0.000 0.000 0.288 101 I C -0.219 175.820 176.117 -0.131 0.000 1.077 101 I CA -0.843 60.372 61.300 -0.141 0.000 1.051 101 I CB 2.423 40.305 38.000 -0.197 0.000 1.234 101 I HN 0.557 nan 8.210 nan 0.000 0.425 102 E N 5.403 125.527 120.200 -0.126 0.000 2.081 102 E HA 0.393 4.743 4.350 0.000 0.000 0.276 102 E C -0.229 176.285 176.600 -0.143 0.000 0.950 102 E CA -0.396 55.929 56.400 -0.125 0.000 0.776 102 E CB 1.286 30.918 29.700 -0.114 0.000 1.094 102 E HN 0.752 nan 8.360 nan 0.000 0.402 103 T N 1.718 116.182 114.554 -0.150 0.000 2.898 103 T HA 0.703 5.053 4.350 0.000 0.000 0.283 103 T C 0.163 174.755 174.700 -0.179 0.000 1.059 103 T CA -0.611 61.395 62.100 -0.158 0.000 0.958 103 T CB 0.731 69.503 68.868 -0.159 0.000 1.594 103 T HN 0.448 nan 8.240 nan 0.000 0.598 104 L N 0.000 121.114 121.223 -0.181 0.000 2.949 104 L HA 0.000 4.340 4.340 0.000 0.000 0.249 104 L CA 0.000 54.699 54.840 -0.236 0.000 0.813 104 L CB 0.000 41.853 42.059 -0.342 0.000 0.961 104 L HN 0.000 nan 8.230 nan 0.000 0.502