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 4hoh_1_C DATA FIRST_RESID 1 DATA SEQUENCE AcDYTcGSNc YSSSDVSTAQ AAGYKLHEDG ETVGSNSYPH KYNNYEGFDF DATA SEQUENCE SVSSPYYEWP ILSSGDVYSG GSPGADRVVF NENNQLAGVI THAGASGNNF DATA SEQUENCE VEcT 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.583 177.584 -0.002 0.000 1.274 1 A CA 0.000 52.033 52.037 -0.006 0.000 0.836 1 A CB 0.000 18.993 19.000 -0.011 0.000 0.831 2 c N 2.565 121.154 118.600 -0.017 0.000 2.125 2 c HA 0.450 5.020 4.570 -0.000 0.000 0.355 2 c C 0.827 174.891 174.090 -0.042 0.000 1.047 2 c CA -0.544 55.777 56.329 -0.013 0.000 1.501 2 c CB -0.994 41.501 42.510 -0.024 0.000 1.783 2 c HN 0.561 nan 8.230 nan 0.000 0.455 3 D N 0.778 121.152 120.400 -0.043 0.000 2.144 3 D HA -0.048 4.592 4.640 -0.000 0.000 0.200 3 D C -0.148 175.895 176.300 -0.429 0.000 0.978 3 D CA 1.612 55.476 54.000 -0.227 0.000 0.833 3 D CB 0.247 40.931 40.800 -0.194 0.000 0.961 3 D HN 0.572 nan 8.370 nan 0.000 0.470 4 Y N -0.329 120.013 120.300 0.070 0.000 2.361 4 Y HA 0.304 4.854 4.550 -0.000 0.000 0.337 4 Y C -0.170 175.786 175.900 0.093 0.000 0.965 4 Y CA -0.710 57.442 58.100 0.087 0.000 1.091 4 Y CB 2.226 40.760 38.460 0.123 0.000 1.182 4 Y HN -0.412 nan 8.280 nan 0.000 0.450 5 T N 3.070 117.733 114.554 0.182 0.000 2.788 5 T HA 0.332 4.682 4.350 -0.000 0.000 0.296 5 T C -0.847 173.926 174.700 0.122 0.000 1.009 5 T CA -0.423 61.735 62.100 0.096 0.000 0.949 5 T CB -0.132 68.758 68.868 0.036 0.000 0.946 5 T HN 0.634 nan 8.240 nan 0.000 0.453 6 c N 4.177 122.854 118.600 0.128 0.000 2.206 6 c HA 0.751 5.320 4.570 -0.000 0.000 0.324 6 c C 1.693 175.830 174.090 0.079 0.000 1.120 6 c CA -0.169 56.244 56.329 0.141 0.000 1.546 6 c CB -0.940 41.721 42.510 0.252 0.000 2.023 6 c HN 1.262 nan 8.230 nan 0.000 0.448 7 G N 4.064 112.903 108.800 0.065 0.000 2.602 7 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.310 7 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.310 7 G C 1.086 175.996 174.900 0.016 0.000 1.183 7 G CA 0.861 45.987 45.100 0.044 0.000 0.979 7 G HN 1.264 nan 8.290 nan 0.000 0.545 8 S N 0.679 116.378 115.700 -0.001 0.000 2.540 8 S HA 0.313 4.783 4.470 -0.000 0.000 0.218 8 S C 0.464 175.021 174.600 -0.071 0.000 0.977 8 S CA 0.479 58.664 58.200 -0.026 0.000 0.918 8 S CB 0.206 63.396 63.200 -0.018 0.000 0.806 8 S HN 0.592 nan 8.310 nan 0.000 0.496 9 N N 2.143 120.781 118.700 -0.103 0.000 2.434 9 N HA 0.292 5.032 4.740 -0.000 0.000 0.272 9 N C -0.961 174.318 175.510 -0.385 0.000 1.040 9 N CA -0.347 52.540 53.050 -0.271 0.000 0.956 9 N CB 1.389 39.692 38.487 -0.307 0.000 1.108 9 N HN 0.409 nan 8.380 nan 0.000 0.481 10 c N 5.061 123.412 118.600 -0.416 0.000 2.273 10 c HA 0.571 5.141 4.570 -0.000 0.000 0.328 10 c C -1.022 172.834 174.090 -0.391 0.000 1.275 10 c CA -0.622 55.533 56.329 -0.291 0.000 1.704 10 c CB -1.747 40.680 42.510 -0.139 0.000 2.326 10 c HN 0.560 nan 8.230 nan 0.000 0.517 11 Y N 4.010 124.361 120.300 0.084 0.000 2.393 11 Y HA 0.553 5.103 4.550 -0.000 0.000 0.341 11 Y C 0.837 176.820 175.900 0.137 0.000 0.988 11 Y CA -0.345 57.816 58.100 0.103 0.000 1.078 11 Y CB 1.853 40.378 38.460 0.108 0.000 1.203 11 Y HN 0.817 nan 8.280 nan 0.000 0.453 12 S N -0.169 115.692 115.700 0.269 0.000 2.693 12 S HA 0.287 4.757 4.470 -0.000 0.000 0.276 12 S C 0.881 175.614 174.600 0.221 0.000 1.192 12 S CA -0.420 57.890 58.200 0.183 0.000 0.994 12 S CB 1.446 64.712 63.200 0.109 0.000 1.012 12 S HN 0.612 nan 8.310 nan 0.000 0.550 13 S N 1.131 116.933 115.700 0.171 0.000 2.399 13 S HA -0.086 4.384 4.470 -0.000 0.000 0.231 13 S C 2.056 176.716 174.600 0.100 0.000 1.022 13 S CA 1.479 59.782 58.200 0.172 0.000 0.983 13 S CB -0.657 62.609 63.200 0.110 0.000 0.803 13 S HN 0.725 nan 8.310 nan 0.000 0.480 14 S N 1.620 117.367 115.700 0.079 0.000 2.368 14 S HA -0.108 4.362 4.470 -0.000 0.000 0.224 14 S C 1.538 176.169 174.600 0.053 0.000 1.029 14 S CA 1.101 59.332 58.200 0.052 0.000 0.988 14 S CB -0.423 62.805 63.200 0.047 0.000 0.838 14 S HN 0.482 nan 8.310 nan 0.000 0.462 15 D N 1.262 121.714 120.400 0.086 0.000 2.097 15 D HA -0.069 4.571 4.640 -0.000 0.000 0.195 15 D C 2.101 178.404 176.300 0.005 0.000 0.989 15 D CA 0.889 54.940 54.000 0.085 0.000 0.827 15 D CB -0.606 40.312 40.800 0.196 0.000 0.966 15 D HN 0.200 nan 8.370 nan 0.000 0.456 16 V N 0.678 120.579 119.914 -0.022 0.000 2.343 16 V HA -0.213 3.907 4.120 -0.000 0.000 0.247 16 V C 2.614 178.661 176.094 -0.078 0.000 1.051 16 V CA 1.801 64.026 62.300 -0.124 0.000 1.036 16 V CB -0.548 31.159 31.823 -0.194 0.000 0.654 16 V HN 0.177 nan 8.190 nan 0.000 0.451 17 S N -0.628 115.050 115.700 -0.037 0.000 2.382 17 S HA -0.208 4.262 4.470 -0.000 0.000 0.228 17 S C 2.079 176.649 174.600 -0.049 0.000 1.027 17 S CA 2.248 60.420 58.200 -0.047 0.000 0.991 17 S CB -0.325 62.860 63.200 -0.025 0.000 0.823 17 S HN 0.720 nan 8.310 nan 0.000 0.469 18 T N 1.774 116.319 114.554 -0.016 0.000 2.777 18 T HA 0.084 4.434 4.350 -0.000 0.000 0.266 18 T C 2.069 176.782 174.700 0.021 0.000 1.040 18 T CA 1.182 63.282 62.100 0.000 0.000 1.141 18 T CB -0.585 68.300 68.868 0.028 0.000 0.868 18 T HN 0.487 nan 8.240 nan 0.000 0.444 19 A N 1.305 124.156 122.820 0.051 0.000 1.877 19 A HA -0.156 4.164 4.320 -0.000 0.000 0.216 19 A C 2.292 179.934 177.584 0.097 0.000 1.186 19 A CA 1.789 53.936 52.037 0.184 0.000 0.620 19 A CB -0.770 18.315 19.000 0.141 0.000 0.822 19 A HN 0.540 nan 8.150 nan 0.000 0.443 20 Q N -0.497 119.279 119.800 -0.039 0.000 2.096 20 Q HA -0.161 4.179 4.340 -0.000 0.000 0.204 20 Q C 2.188 177.947 176.000 -0.401 0.000 0.982 20 Q CA 1.689 57.363 55.803 -0.215 0.000 0.850 20 Q CB -0.348 28.278 28.738 -0.186 0.000 0.901 20 Q HN 0.599 nan 8.270 nan 0.000 0.422 21 A N 0.664 123.333 122.820 -0.252 0.000 1.933 21 A HA -0.125 4.195 4.320 -0.000 0.000 0.218 21 A C 2.247 179.677 177.584 -0.256 0.000 1.175 21 A CA 1.710 53.612 52.037 -0.226 0.000 0.628 21 A CB -0.878 18.041 19.000 -0.135 0.000 0.814 21 A HN 0.564 nan 8.150 nan 0.000 0.444 22 A N -0.574 122.093 122.820 -0.254 0.000 1.898 22 A HA 0.172 4.492 4.320 -0.000 0.000 0.216 22 A C 2.406 179.552 177.584 -0.730 0.000 1.181 22 A CA 1.827 53.687 52.037 -0.296 0.000 0.620 22 A CB -1.321 17.663 19.000 -0.027 0.000 0.819 22 A HN 0.700 nan 8.150 nan 0.000 0.442 23 G N -1.994 106.046 108.800 -1.267 0.000 2.408 23 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.217 23 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.217 23 G C 1.555 175.987 174.900 -0.780 0.000 1.150 23 G CA 1.195 45.299 45.100 -1.661 0.000 0.776 23 G HN 0.549 nan 8.290 nan 0.000 0.542 24 Y N 1.392 121.099 120.300 -0.987 0.000 2.242 24 Y HA -0.035 4.514 4.550 -0.000 0.000 0.291 24 Y C 2.724 178.406 175.900 -0.365 0.000 1.137 24 Y CA 1.906 59.549 58.100 -0.762 0.000 1.181 24 Y CB -0.017 37.958 38.460 -0.807 0.000 0.989 24 Y HN 0.147 nan 8.280 nan 0.000 0.527 25 K N 0.652 120.860 120.400 -0.319 0.000 2.057 25 K HA -0.142 4.178 4.320 -0.000 0.000 0.207 25 K C 1.959 178.388 176.600 -0.286 0.000 1.049 25 K CA 1.853 57.986 56.287 -0.257 0.000 0.931 25 K CB -0.751 31.644 32.500 -0.176 0.000 0.714 25 K HN 0.462 nan 8.250 nan 0.000 0.440 26 L N -0.402 120.640 121.223 -0.301 0.000 2.056 26 L HA -0.183 4.157 4.340 -0.000 0.000 0.207 26 L C 2.503 179.258 176.870 -0.192 0.000 1.078 26 L CA 1.736 56.452 54.840 -0.205 0.000 0.749 26 L CB -0.633 41.318 42.059 -0.180 0.000 0.901 26 L HN 0.414 nan 8.230 nan 0.000 0.433 27 H N 0.245 119.121 119.070 -0.323 0.000 2.353 27 H HA -0.234 4.322 4.556 -0.000 0.000 0.300 27 H C 2.177 177.272 175.328 -0.389 0.000 1.090 27 H CA 2.125 57.966 56.048 -0.344 0.000 1.327 27 H CB 0.063 29.565 29.762 -0.434 0.000 1.383 27 H HN 0.288 nan 8.280 nan 0.000 0.508 28 E N -0.486 119.320 120.200 -0.657 0.000 2.118 28 E HA -0.174 4.176 4.350 -0.000 0.000 0.195 28 E C 1.074 177.449 176.600 -0.376 0.000 0.992 28 E CA 1.458 57.507 56.400 -0.585 0.000 0.804 28 E CB 0.053 29.449 29.700 -0.507 0.000 0.741 28 E HN 0.596 nan 8.360 nan 0.000 0.458 29 D N -1.227 119.003 120.400 -0.284 0.000 2.347 29 D HA 0.041 4.681 4.640 -0.000 0.000 0.213 29 D C 1.017 177.218 176.300 -0.164 0.000 0.985 29 D CA 0.990 54.880 54.000 -0.183 0.000 0.879 29 D CB 0.451 41.173 40.800 -0.130 0.000 0.919 29 D HN 0.363 nan 8.370 nan 0.000 0.526 30 G N 1.148 109.821 108.800 -0.212 0.000 2.160 30 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.244 30 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.244 30 G C -0.066 174.799 174.900 -0.059 0.000 1.022 30 G CA -0.039 44.973 45.100 -0.147 0.000 0.741 30 G HN 0.356 nan 8.290 nan 0.000 0.508 31 E N -0.058 120.116 120.200 -0.043 0.000 2.235 31 E HA 0.720 5.070 4.350 -0.000 0.000 0.265 31 E C 0.303 176.954 176.600 0.085 0.000 0.940 31 E CA -0.165 56.245 56.400 0.017 0.000 0.819 31 E CB 1.718 31.422 29.700 0.007 0.000 1.206 31 E HN 0.429 nan 8.360 nan 0.000 0.409 32 T N -2.151 112.482 114.554 0.130 0.000 2.896 32 T HA 0.703 5.053 4.350 -0.000 0.000 0.297 32 T C -0.522 174.318 174.700 0.233 0.000 1.108 32 T CA -0.878 61.357 62.100 0.225 0.000 1.004 32 T CB 1.302 70.292 68.868 0.204 0.000 1.159 32 T HN 0.352 nan 8.240 nan 0.000 0.499 33 V N -2.373 117.746 119.914 0.342 0.000 3.114 33 V HA 1.008 5.128 4.120 -0.000 0.000 0.308 33 V C 0.352 176.657 176.094 0.352 0.000 1.168 33 V CA -0.110 62.356 62.300 0.278 0.000 1.015 33 V CB 0.785 32.748 31.823 0.234 0.000 1.050 33 V HN 2.286 nan 8.190 nan 0.000 0.433 34 G N 2.011 110.954 108.800 0.239 0.000 2.730 34 G HA2 0.032 3.992 3.960 -0.000 0.000 0.686 34 G HA3 0.032 3.992 3.960 -0.000 0.000 0.686 34 G C 0.610 175.628 174.900 0.197 0.000 1.343 34 G CA 0.420 45.700 45.100 0.299 0.000 0.826 34 G HN 2.424 nan 8.290 nan 0.000 0.582 35 S N -0.548 115.254 115.700 0.170 0.000 2.423 35 S HA -0.063 4.407 4.470 -0.000 0.000 0.231 35 S C 1.431 176.053 174.600 0.037 0.000 1.014 35 S CA 1.605 59.861 58.200 0.093 0.000 0.965 35 S CB -0.036 63.215 63.200 0.085 0.000 0.785 35 S HN 0.662 nan 8.310 nan 0.000 0.495 36 N N 1.101 119.803 118.700 0.004 0.000 2.268 36 N HA 0.179 4.919 4.740 -0.000 0.000 0.204 36 N C -0.695 174.624 175.510 -0.317 0.000 1.124 36 N CA 0.356 53.281 53.050 -0.209 0.000 0.838 36 N CB 0.367 38.664 38.487 -0.316 0.000 0.994 36 N HN 0.301 nan 8.380 nan 0.000 0.489 37 S N 1.051 116.701 115.700 -0.085 0.000 3.527 37 S HA -0.208 4.262 4.470 -0.000 0.000 0.409 37 S C -0.614 174.062 174.600 0.127 0.000 0.900 37 S CA 0.427 58.655 58.200 0.047 0.000 1.320 37 S CB -1.621 61.599 63.200 0.035 0.000 0.915 37 S HN 0.327 nan 8.310 nan 0.000 0.575 38 Y N 1.655 122.200 120.300 0.408 0.000 2.320 38 Y HA 0.486 5.036 4.550 -0.000 0.000 0.324 38 Y C -1.546 174.724 175.900 0.616 0.000 1.190 38 Y CA -2.118 56.270 58.100 0.479 0.000 1.215 38 Y CB 0.648 39.303 38.460 0.326 0.000 1.221 38 Y HN 0.158 nan 8.280 nan 0.000 0.486 39 P HA 0.180 nan 4.420 nan 0.000 0.282 39 P C -1.302 176.260 177.300 0.437 0.000 1.249 39 P CA -0.137 63.340 63.100 0.629 0.000 0.806 39 P CB 1.290 33.289 31.700 0.499 0.000 0.984 40 H N -1.040 118.254 119.070 0.374 0.000 2.894 40 H HA 0.512 5.068 4.556 -0.000 0.000 0.368 40 H C -0.394 175.088 175.328 0.256 0.000 1.181 40 H CA -1.227 54.984 56.048 0.272 0.000 1.146 40 H CB 0.877 30.706 29.762 0.113 0.000 1.839 40 H HN 0.111 nan 8.280 nan 0.000 0.557 41 K N 0.919 121.532 120.400 0.355 0.000 2.489 41 K HA -0.022 4.298 4.320 -0.000 0.000 0.278 41 K C -1.188 175.479 176.600 0.111 0.000 1.000 41 K CA 0.225 56.529 56.287 0.028 0.000 1.012 41 K CB 0.208 32.678 32.500 -0.049 0.000 0.903 41 K HN 0.584 nan 8.250 nan 0.000 0.485 42 Y N 3.589 123.782 120.300 -0.177 0.000 2.356 42 Y HA 0.165 4.715 4.550 -0.000 0.000 0.334 42 Y C 0.412 176.237 175.900 -0.125 0.000 0.958 42 Y CA -0.666 57.357 58.100 -0.128 0.000 1.196 42 Y CB 0.527 38.883 38.460 -0.173 0.000 1.137 42 Y HN 0.570 nan 8.280 nan 0.000 0.485 43 N N 3.859 122.144 118.700 -0.691 0.000 2.515 43 N HA -0.117 4.623 4.740 -0.000 0.000 0.185 43 N C -0.015 175.130 175.510 -0.608 0.000 1.109 43 N CA 0.676 53.350 53.050 -0.627 0.000 0.903 43 N CB -0.181 37.847 38.487 -0.765 0.000 0.969 43 N HN 0.752 nan 8.380 nan 0.000 0.450 44 N N -0.092 118.009 118.700 -0.998 0.000 2.780 44 N HA -0.205 4.535 4.740 -0.000 0.000 0.247 44 N C -0.147 175.189 175.510 -0.289 0.000 1.076 44 N CA 0.139 52.887 53.050 -0.504 0.000 0.688 44 N CB -1.609 36.894 38.487 0.026 0.000 0.957 44 N HN 0.183 nan 8.380 nan 0.000 0.551 45 Y N -0.050 120.085 120.300 -0.275 0.000 2.333 45 Y HA -0.045 4.505 4.550 -0.000 0.000 0.290 45 Y C 1.999 177.797 175.900 -0.170 0.000 1.144 45 Y CA 1.199 59.206 58.100 -0.154 0.000 1.228 45 Y CB -0.062 38.345 38.460 -0.088 0.000 0.985 45 Y HN 0.298 nan 8.280 nan 0.000 0.542 46 E N -0.687 119.448 120.200 -0.107 0.000 2.347 46 E HA 0.098 4.448 4.350 -0.000 0.000 0.196 46 E C 1.740 178.025 176.600 -0.525 0.000 1.008 46 E CA 0.770 56.944 56.400 -0.377 0.000 0.852 46 E CB -0.384 28.861 29.700 -0.757 0.000 0.783 46 E HN 0.375 nan 8.360 nan 0.000 0.505 47 G N 0.666 109.239 108.800 -0.379 0.000 2.272 47 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.280 47 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.280 47 G C -0.311 174.373 174.900 -0.360 0.000 1.067 47 G CA -0.189 44.743 45.100 -0.281 0.000 0.902 47 G HN 0.116 nan 8.290 nan 0.000 0.500 48 F N 0.332 120.067 119.950 -0.358 0.000 2.506 48 F HA 0.306 4.833 4.527 -0.000 0.000 0.351 48 F C 0.980 176.386 175.800 -0.656 0.000 1.136 48 F CA -0.673 56.959 58.000 -0.614 0.000 1.298 48 F CB 0.649 38.965 39.000 -1.140 0.000 1.145 48 F HN 0.019 nan 8.300 nan 0.000 0.593 49 D N 3.451 123.728 120.400 -0.205 0.000 2.713 49 D HA 0.100 4.740 4.640 -0.000 0.000 0.229 49 D C -0.309 175.974 176.300 -0.029 0.000 1.136 49 D CA -0.044 53.897 54.000 -0.097 0.000 1.010 49 D CB -0.699 40.092 40.800 -0.014 0.000 1.084 49 D HN 0.030 nan 8.370 nan 0.000 0.495 50 F N 0.472 120.451 119.950 0.048 0.000 2.563 50 F HA 0.002 4.529 4.527 -0.000 0.000 0.363 50 F C 2.007 177.843 175.800 0.060 0.000 1.123 50 F CA -0.304 57.694 58.000 -0.003 0.000 1.307 50 F CB 0.603 39.520 39.000 -0.138 0.000 1.115 50 F HN -0.009 nan 8.300 nan 0.000 0.592 51 S N 0.466 116.323 115.700 0.262 0.000 2.527 51 S HA 0.088 4.558 4.470 -0.000 0.000 0.222 51 S C 0.325 175.020 174.600 0.158 0.000 0.985 51 S CA 0.093 58.392 58.200 0.166 0.000 0.921 51 S CB -0.223 63.044 63.200 0.113 0.000 0.772 51 S HN 0.417 nan 8.310 nan 0.000 0.529 52 V N 0.260 120.294 119.914 0.200 0.000 2.769 52 V HA 0.782 4.901 4.120 -0.000 0.000 0.312 52 V C 0.075 176.331 176.094 0.271 0.000 1.058 52 V CA -1.242 61.165 62.300 0.177 0.000 0.952 52 V CB 1.635 33.530 31.823 0.121 0.000 1.019 52 V HN 0.202 nan 8.190 nan 0.000 0.445 53 S N 2.412 118.199 115.700 0.146 0.000 2.603 53 S HA 0.529 4.999 4.470 -0.000 0.000 0.268 53 S C 0.454 174.936 174.600 -0.197 0.000 1.317 53 S CA 0.039 58.270 58.200 0.053 0.000 1.012 53 S CB 0.948 64.155 63.200 0.012 0.000 0.926 53 S HN 1.775 nan 8.310 nan 0.000 0.539 54 S N 1.340 116.737 115.700 -0.505 0.000 2.641 54 S HA 0.468 4.938 4.470 -0.000 0.000 0.261 54 S C -2.383 171.964 174.600 -0.422 0.000 1.257 54 S CA -1.078 56.538 58.200 -0.974 0.000 0.983 54 S CB -0.826 61.867 63.200 -0.845 0.000 0.990 54 S HN 0.786 nan 8.310 nan 0.000 0.572 55 P HA 0.260 nan 4.420 nan 0.000 0.275 55 P C -1.341 175.536 177.300 -0.705 0.000 1.228 55 P CA -0.178 62.591 63.100 -0.551 0.000 0.786 55 P CB 0.111 31.587 31.700 -0.372 0.000 0.927 56 Y N 0.805 120.839 120.300 -0.444 0.000 2.419 56 Y HA 0.490 5.040 4.550 -0.000 0.000 0.328 56 Y C 0.135 175.539 175.900 -0.827 0.000 1.162 56 Y CA -0.220 57.607 58.100 -0.455 0.000 1.174 56 Y CB 1.210 39.580 38.460 -0.150 0.000 1.228 56 Y HN 0.292 nan 8.280 nan 0.000 0.473 57 Y N -0.343 119.740 120.300 -0.362 0.000 2.457 57 Y HA 0.368 4.918 4.550 -0.000 0.000 0.343 57 Y C -0.567 174.925 175.900 -0.679 0.000 0.994 57 Y CA -1.504 56.265 58.100 -0.551 0.000 1.031 57 Y CB 1.904 39.835 38.460 -0.881 0.000 1.246 57 Y HN 0.546 nan 8.280 nan 0.000 0.449 58 E N 2.976 123.007 120.200 -0.281 0.000 2.204 58 E HA 0.374 4.724 4.350 -0.000 0.000 0.276 58 E C -1.424 175.177 176.600 0.001 0.000 0.974 58 E CA -0.827 55.403 56.400 -0.283 0.000 0.815 58 E CB 2.545 32.051 29.700 -0.324 0.000 1.119 58 E HN 0.693 nan 8.360 nan 0.000 0.393 59 W N 3.928 125.096 121.300 -0.219 0.000 3.129 59 W HA 0.350 5.010 4.660 0.000 0.000 0.333 59 W C -3.089 173.222 176.519 -0.347 0.000 1.141 59 W CA -2.527 54.728 57.345 -0.151 0.000 1.224 59 W CB 2.098 31.660 29.460 0.171 0.000 1.393 59 W HN 0.418 nan 8.180 nan 0.000 0.499 60 P HA 0.174 nan 4.420 nan 0.000 0.271 60 P C -0.613 176.230 177.300 -0.761 0.000 1.216 60 P CA 0.315 62.780 63.100 -1.058 0.000 0.771 60 P CB 1.157 31.930 31.700 -1.544 0.000 0.864 61 I N 3.682 123.975 120.570 -0.462 0.000 2.406 61 I HA 0.317 4.487 4.170 -0.000 0.000 0.290 61 I C -1.087 174.903 176.117 -0.212 0.000 0.999 61 I CA -1.035 60.059 61.300 -0.343 0.000 1.124 61 I CB 0.715 38.406 38.000 -0.516 0.000 1.289 61 I HN 0.103 nan 8.210 nan 0.000 0.441 62 L N 6.723 127.910 121.223 -0.061 0.000 2.307 62 L HA 0.343 4.683 4.340 -0.000 0.000 0.282 62 L C 1.517 178.527 176.870 0.233 0.000 1.051 62 L CA -0.425 54.457 54.840 0.071 0.000 0.804 62 L CB 1.789 43.889 42.059 0.067 0.000 1.197 62 L HN 0.762 nan 8.230 nan 0.000 0.431 63 S N -0.237 115.607 115.700 0.241 0.000 2.419 63 S HA -0.173 4.297 4.470 -0.000 0.000 0.233 63 S C 1.784 176.447 174.600 0.105 0.000 1.016 63 S CA 1.032 59.341 58.200 0.181 0.000 0.974 63 S CB -0.327 62.901 63.200 0.047 0.000 0.786 63 S HN 0.814 nan 8.310 nan 0.000 0.492 64 S N 0.695 116.451 115.700 0.093 0.000 2.481 64 S HA 0.334 4.804 4.470 -0.000 0.000 0.231 64 S C 1.806 176.450 174.600 0.074 0.000 0.996 64 S CA 0.793 59.032 58.200 0.065 0.000 0.942 64 S CB -0.845 62.387 63.200 0.054 0.000 0.768 64 S HN 1.496 nan 8.310 nan 0.000 0.520 65 G N 0.717 109.581 108.800 0.107 0.000 2.213 65 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.236 65 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.236 65 G C -0.388 174.563 174.900 0.085 0.000 0.991 65 G CA 0.038 45.199 45.100 0.101 0.000 0.629 65 G HN 0.545 nan 8.290 nan 0.000 0.517 66 D N 0.394 120.840 120.400 0.077 0.000 2.339 66 D HA 0.464 5.103 4.640 -0.000 0.000 0.245 66 D C 0.754 177.109 176.300 0.092 0.000 1.115 66 D CA -0.151 53.892 54.000 0.071 0.000 0.917 66 D CB 1.746 42.580 40.800 0.056 0.000 1.192 66 D HN 0.131 nan 8.370 nan 0.000 0.428 67 V N 2.289 122.267 119.914 0.106 0.000 2.530 67 V HA -0.041 4.079 4.120 -0.000 0.000 0.282 67 V C 0.044 176.241 176.094 0.170 0.000 1.048 67 V CA -0.565 61.840 62.300 0.175 0.000 0.997 67 V CB 0.439 32.376 31.823 0.189 0.000 0.987 67 V HN 0.386 nan 8.190 nan 0.000 0.477 68 Y N 4.503 124.817 120.300 0.024 0.000 2.717 68 Y HA 0.131 4.681 4.550 -0.000 0.000 0.330 68 Y C 1.203 177.128 175.900 0.042 0.000 1.217 68 Y CA 0.620 58.631 58.100 -0.149 0.000 1.506 68 Y CB 0.896 38.946 38.460 -0.683 0.000 1.268 68 Y HN 0.707 nan 8.280 nan 0.000 0.561 69 S N 3.322 118.620 115.700 -0.671 0.000 3.021 69 S HA 0.598 5.068 4.470 -0.000 0.000 0.252 69 S C 0.200 174.495 174.600 -0.508 0.000 0.996 69 S CA -0.098 57.869 58.200 -0.388 0.000 1.084 69 S CB -0.298 62.820 63.200 -0.137 0.000 1.021 69 S HN 1.625 nan 8.310 nan 0.000 0.566 70 G N -0.488 107.659 108.800 -1.089 0.000 2.541 70 G HA2 0.459 4.419 3.960 -0.000 0.000 0.686 70 G HA3 0.459 4.419 3.960 -0.000 0.000 0.686 70 G C 0.067 174.633 174.900 -0.556 0.000 1.286 70 G CA -0.258 44.571 45.100 -0.452 0.000 0.894 70 G HN 2.106 nan 8.290 nan 0.000 0.575 71 G N -1.542 107.197 108.800 -0.102 0.000 2.498 71 G HA2 0.407 4.367 3.960 -0.000 0.000 0.651 71 G HA3 0.407 4.367 3.960 -0.000 0.000 0.651 71 G C 0.169 175.214 174.900 0.242 0.000 1.284 71 G CA 0.569 45.678 45.100 0.016 0.000 0.950 71 G HN 2.194 nan 8.290 nan 0.000 0.511 72 S N 1.605 117.422 115.700 0.194 0.000 2.488 72 S HA 0.515 4.985 4.470 -0.000 0.000 0.278 72 S C 0.056 174.783 174.600 0.211 0.000 1.259 72 S CA -0.300 58.009 58.200 0.181 0.000 1.061 72 S CB 0.998 64.258 63.200 0.100 0.000 0.910 72 S HN 0.581 nan 8.310 nan 0.000 0.491 73 P HA 0.148 nan 4.420 nan 0.000 0.225 73 P C 0.902 178.087 177.300 -0.191 0.000 1.156 73 P CA 0.828 63.749 63.100 -0.297 0.000 0.787 73 P CB -0.409 31.032 31.700 -0.431 0.000 0.802 74 G N 0.246 109.023 108.800 -0.038 0.000 2.693 74 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.226 74 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.226 74 G C 0.831 175.754 174.900 0.038 0.000 1.354 74 G CA -0.012 45.088 45.100 0.001 0.000 0.873 74 G HN 0.380 nan 8.290 nan 0.000 0.562 75 A N -0.928 121.938 122.820 0.078 0.000 2.147 75 A HA 0.411 4.731 4.320 -0.000 0.000 0.211 75 A C 0.756 178.422 177.584 0.137 0.000 1.160 75 A CA 1.620 53.756 52.037 0.166 0.000 0.781 75 A CB 0.031 19.119 19.000 0.148 0.000 0.842 75 A HN 0.659 nan 8.150 nan 0.000 0.475 76 D N 0.740 121.169 120.400 0.049 0.000 2.175 76 D HA 0.536 5.176 4.640 -0.000 0.000 0.248 76 D C -0.109 176.088 176.300 -0.171 0.000 1.047 76 D CA -0.001 53.989 54.000 -0.017 0.000 0.883 76 D CB 0.971 41.795 40.800 0.041 0.000 1.180 76 D HN 0.052 nan 8.370 nan 0.000 0.438 77 R N 0.389 120.755 120.500 -0.224 0.000 2.725 77 R HA 0.497 4.836 4.340 -0.000 0.000 0.277 77 R C -0.777 175.303 176.300 -0.366 0.000 0.987 77 R CA -0.981 54.919 56.100 -0.334 0.000 0.901 77 R CB 1.782 31.847 30.300 -0.391 0.000 1.207 77 R HN 0.338 nan 8.270 nan 0.000 0.463 78 V N -0.934 118.810 119.914 -0.283 0.000 2.547 78 V HA 0.709 4.829 4.120 -0.000 0.000 0.299 78 V C -0.057 175.888 176.094 -0.248 0.000 1.040 78 V CA -0.796 61.355 62.300 -0.247 0.000 0.913 78 V CB 1.933 33.702 31.823 -0.090 0.000 0.992 78 V HN 0.351 nan 8.190 nan 0.000 0.449 79 V N 6.180 125.865 119.914 -0.382 0.000 2.409 79 V HA 0.672 4.792 4.120 -0.000 0.000 0.291 79 V C -0.286 175.609 176.094 -0.332 0.000 1.020 79 V CA -0.273 61.717 62.300 -0.517 0.000 0.848 79 V CB 0.857 32.174 31.823 -0.842 0.000 0.990 79 V HN 0.976 nan 8.190 nan 0.000 0.430 80 F N 2.914 122.775 119.950 -0.149 0.000 2.611 80 F HA 0.879 5.406 4.527 -0.000 0.000 0.324 80 F C -0.266 175.595 175.800 0.102 0.000 1.061 80 F CA -1.183 56.777 58.000 -0.067 0.000 0.954 80 F CB 1.326 40.300 39.000 -0.044 0.000 1.301 80 F HN 0.483 nan 8.300 nan 0.000 0.482 81 N N -0.735 118.169 118.700 0.339 0.000 2.671 81 N HA 0.227 4.967 4.740 -0.000 0.000 0.303 81 N C 0.210 175.985 175.510 0.443 0.000 1.277 81 N CA -0.609 52.616 53.050 0.292 0.000 0.933 81 N CB 0.519 39.090 38.487 0.141 0.000 1.190 81 N HN 0.869 nan 8.380 nan 0.000 0.600 82 E N -0.926 119.492 120.200 0.363 0.000 2.267 82 E HA -0.127 4.223 4.350 -0.000 0.000 0.197 82 E C 0.172 176.982 176.600 0.349 0.000 0.998 82 E CA 0.989 57.624 56.400 0.392 0.000 0.830 82 E CB -0.284 29.587 29.700 0.284 0.000 0.751 82 E HN 0.609 nan 8.360 nan 0.000 0.491 83 N N 0.338 119.155 118.700 0.195 0.000 2.322 83 N HA 0.024 4.764 4.740 -0.000 0.000 0.194 83 N C -0.282 175.163 175.510 -0.110 0.000 1.126 83 N CA -0.003 53.087 53.050 0.068 0.000 0.845 83 N CB 0.170 38.679 38.487 0.037 0.000 0.976 83 N HN 0.138 nan 8.380 nan 0.000 0.475 84 N N 0.942 119.527 118.700 -0.192 0.000 2.754 84 N HA -0.209 4.531 4.740 -0.000 0.000 0.248 84 N C -1.218 174.133 175.510 -0.265 0.000 1.093 84 N CA 0.105 52.807 53.050 -0.580 0.000 0.699 84 N CB -0.513 37.208 38.487 -1.278 0.000 1.016 84 N HN 0.417 nan 8.380 nan 0.000 0.552 85 Q N 0.758 120.516 119.800 -0.070 0.000 2.256 85 Q HA 0.411 4.751 4.340 -0.000 0.000 0.257 85 Q C -0.344 175.653 176.000 -0.006 0.000 0.936 85 Q CA -0.816 54.962 55.803 -0.042 0.000 0.903 85 Q CB 2.014 30.750 28.738 -0.004 0.000 1.263 85 Q HN 0.273 nan 8.270 nan 0.000 0.440 86 L N 1.922 123.119 121.223 -0.044 0.000 2.361 86 L HA 0.214 4.554 4.340 -0.000 0.000 0.278 86 L C 0.374 177.163 176.870 -0.136 0.000 1.113 86 L CA 0.674 55.469 54.840 -0.074 0.000 0.849 86 L CB 0.679 42.687 42.059 -0.086 0.000 1.155 86 L HN 0.855 nan 8.230 nan 0.000 0.452 87 A N 3.741 126.385 122.820 -0.293 0.000 1.924 87 A HA 0.654 4.974 4.320 -0.000 0.000 0.211 87 A C 0.940 178.173 177.584 -0.586 0.000 1.198 87 A CA 0.876 52.557 52.037 -0.594 0.000 0.657 87 A CB -0.436 17.839 19.000 -1.208 0.000 0.852 87 A HN 0.984 nan 8.150 nan 0.000 0.454 88 G N -2.600 105.883 108.800 -0.529 0.000 2.322 88 G HA2 0.447 4.407 3.960 -0.000 0.000 0.295 88 G HA3 0.447 4.407 3.960 -0.000 0.000 0.295 88 G C -1.853 172.795 174.900 -0.419 0.000 1.369 88 G CA -0.007 44.892 45.100 -0.335 0.000 0.821 88 G HN 0.549 nan 8.290 nan 0.000 0.536 89 V N 1.262 120.944 119.914 -0.388 0.000 2.444 89 V HA 0.679 4.799 4.120 -0.000 0.000 0.294 89 V C 0.336 176.234 176.094 -0.327 0.000 1.022 89 V CA -0.531 61.511 62.300 -0.431 0.000 0.850 89 V CB 0.837 32.297 31.823 -0.604 0.000 0.992 89 V HN 0.900 nan 8.190 nan 0.000 0.426 90 I N 1.500 121.852 120.570 -0.363 0.000 3.067 90 I HA 0.974 5.144 4.170 -0.000 0.000 0.312 90 I C -0.432 175.643 176.117 -0.070 0.000 1.073 90 I CA -0.550 60.584 61.300 -0.276 0.000 1.016 90 I CB 2.660 40.366 38.000 -0.490 0.000 1.227 90 I HN 0.555 nan 8.210 nan 0.000 0.456 91 T N -0.638 114.005 114.554 0.149 0.000 2.889 91 T HA 0.374 4.724 4.350 -0.000 0.000 0.315 91 T C 0.051 174.864 174.700 0.188 0.000 1.291 91 T CA -0.397 61.816 62.100 0.189 0.000 1.028 91 T CB 1.274 70.219 68.868 0.128 0.000 1.235 91 T HN 0.733 nan 8.240 nan 0.000 0.491 92 H N 1.403 120.541 119.070 0.114 0.000 2.535 92 H HA 0.344 4.900 4.556 -0.000 0.000 0.273 92 H C 1.344 176.669 175.328 -0.005 0.000 0.983 92 H CA 0.809 56.807 56.048 -0.084 0.000 1.238 92 H CB -0.151 29.509 29.762 -0.170 0.000 1.412 92 H HN 0.688 nan 8.280 nan 0.000 0.562 93 A N 0.576 123.485 122.820 0.149 0.000 2.522 93 A HA 0.370 4.690 4.320 -0.000 0.000 0.256 93 A C 1.465 179.102 177.584 0.088 0.000 1.086 93 A CA 0.771 52.868 52.037 0.100 0.000 0.763 93 A CB -0.492 18.561 19.000 0.088 0.000 1.024 93 A HN 0.551 nan 8.150 nan 0.000 0.502 94 G N 0.863 109.704 108.800 0.068 0.000 2.159 94 G HA2 0.171 4.131 3.960 -0.000 0.000 0.256 94 G HA3 0.171 4.131 3.960 -0.000 0.000 0.256 94 G C 0.389 175.330 174.900 0.068 0.000 0.977 94 G CA 0.395 45.531 45.100 0.061 0.000 0.652 94 G HN 2.178 nan 8.290 nan 0.000 0.531 95 A N 0.059 122.925 122.820 0.076 0.000 2.324 95 A HA 0.876 5.196 4.320 -0.000 0.000 0.330 95 A C 0.521 178.133 177.584 0.047 0.000 1.165 95 A CA 0.627 52.710 52.037 0.078 0.000 0.813 95 A CB 1.141 20.206 19.000 0.108 0.000 1.197 95 A HN 1.803 nan 8.150 nan 0.000 0.484 96 S N 0.921 116.644 115.700 0.038 0.000 2.562 96 S HA 0.548 5.018 4.470 -0.000 0.000 0.275 96 S C 1.019 175.625 174.600 0.010 0.000 1.281 96 S CA 0.189 58.399 58.200 0.018 0.000 1.045 96 S CB 1.064 64.273 63.200 0.015 0.000 0.962 96 S HN 2.552 nan 8.310 nan 0.000 0.503 97 G N 1.725 110.520 108.800 -0.008 0.000 2.166 97 G HA2 -0.393 3.567 3.960 -0.000 0.000 0.260 97 G HA3 -0.393 3.567 3.960 -0.000 0.000 0.260 97 G C 0.377 175.254 174.900 -0.039 0.000 0.986 97 G CA 0.294 45.383 45.100 -0.019 0.000 0.683 97 G HN 1.528 nan 8.290 nan 0.000 0.527 98 N N -1.410 117.259 118.700 -0.052 0.000 2.780 98 N HA -0.203 4.537 4.740 -0.000 0.000 0.248 98 N C 0.525 176.022 175.510 -0.022 0.000 1.102 98 N CA 0.784 53.756 53.050 -0.129 0.000 0.697 98 N CB -0.836 37.476 38.487 -0.292 0.000 1.028 98 N HN 0.590 nan 8.380 nan 0.000 0.554 99 N N -0.361 118.362 118.700 0.039 0.000 2.460 99 N HA 0.508 5.248 4.740 -0.000 0.000 0.296 99 N C -0.332 175.142 175.510 -0.060 0.000 1.319 99 N CA 0.488 53.569 53.050 0.052 0.000 0.945 99 N CB 0.142 38.697 38.487 0.113 0.000 1.096 99 N HN 0.143 nan 8.380 nan 0.000 0.538 100 F N -0.559 119.527 119.950 0.227 0.000 2.577 100 F HA 0.506 5.033 4.527 0.000 0.000 0.318 100 F C -0.034 175.954 175.800 0.314 0.000 1.065 100 F CA -0.893 57.231 58.000 0.207 0.000 0.929 100 F CB 1.513 40.669 39.000 0.261 0.000 1.237 100 F HN 0.069 nan 8.300 nan 0.000 0.468 101 V N -2.086 118.116 119.914 0.480 0.000 2.962 101 V HA 0.960 5.080 4.120 -0.000 0.000 0.313 101 V C -0.434 175.794 176.094 0.224 0.000 1.099 101 V CA -1.060 61.476 62.300 0.394 0.000 0.971 101 V CB 0.732 32.690 31.823 0.225 0.000 1.028 101 V HN 0.894 nan 8.190 nan 0.000 0.430 102 E N 0.413 120.671 120.200 0.097 0.000 2.366 102 E HA 0.488 4.838 4.350 -0.000 0.000 0.266 102 E C -0.164 176.432 176.600 -0.006 0.000 1.051 102 E CA -0.180 56.134 56.400 -0.144 0.000 0.884 102 E CB 0.913 30.477 29.700 -0.226 0.000 1.006 102 E HN 1.089 nan 8.360 nan 0.000 0.417 103 c N 2.491 121.088 118.600 -0.004 0.000 2.452 103 c HA 0.715 5.285 4.570 -0.000 0.000 0.379 103 c C 1.245 175.410 174.090 0.126 0.000 1.275 103 c CA 0.013 56.397 56.329 0.092 0.000 2.056 103 c CB 0.087 42.680 42.510 0.139 0.000 2.506 103 c HN 0.927 nan 8.230 nan 0.000 0.560 104 T N 0.000 114.614 114.554 0.099 0.000 3.816 104 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 104 T CA 0.000 62.132 62.100 0.054 0.000 1.349 104 T CB 0.000 68.886 68.868 0.031 0.000 0.612 104 T HN 0.000 nan 8.240 nan 0.000 0.658