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 3hoh_1_C DATA FIRST_RESID 1 DATA SEQUENCE AcDYTcGSNc YSSSDVSTAQ AAGYKLHEDG ETVGSNSYPH KYNNYEGFDF DATA SEQUENCE SVSSPYYEWP ILSSGDVYSG GSPGADRVVF NENNQLAGVI THQGASGNNF 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 0.000 177.585 177.584 0.002 0.000 1.274 1 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 1 A CB 0.000 19.003 19.000 0.006 0.000 0.831 2 c N 1.675 120.268 118.600 -0.011 0.000 2.135 2 c HA 0.332 4.902 4.570 -0.000 0.000 0.345 2 c C 1.195 175.264 174.090 -0.035 0.000 1.067 2 c CA -0.489 55.838 56.329 -0.005 0.000 1.517 2 c CB -0.861 41.639 42.510 -0.017 0.000 1.923 2 c HN 0.628 nan 8.230 nan 0.000 0.466 3 D N 0.646 121.027 120.400 -0.032 0.000 2.178 3 D HA -0.043 4.597 4.640 -0.000 0.000 0.202 3 D C -0.144 175.868 176.300 -0.480 0.000 0.974 3 D CA 1.612 55.478 54.000 -0.223 0.000 0.841 3 D CB 0.286 40.992 40.800 -0.156 0.000 0.953 3 D HN 0.612 nan 8.370 nan 0.000 0.478 4 Y N -0.676 119.666 120.300 0.070 0.000 2.457 4 Y HA 0.297 4.847 4.550 -0.000 0.000 0.343 4 Y C -0.218 175.735 175.900 0.088 0.000 0.994 4 Y CA -0.783 57.369 58.100 0.085 0.000 1.031 4 Y CB 2.299 40.831 38.460 0.120 0.000 1.246 4 Y HN -0.429 nan 8.280 nan 0.000 0.449 5 T N 2.630 117.295 114.554 0.186 0.000 2.809 5 T HA 0.350 4.700 4.350 -0.000 0.000 0.296 5 T C -0.987 173.783 174.700 0.117 0.000 1.015 5 T CA -0.443 61.714 62.100 0.094 0.000 0.954 5 T CB 0.015 68.904 68.868 0.035 0.000 0.950 5 T HN 0.645 nan 8.240 nan 0.000 0.450 6 c N 4.162 122.830 118.600 0.112 0.000 2.250 6 c HA 0.749 5.319 4.570 -0.000 0.000 0.319 6 c C 1.702 175.831 174.090 0.066 0.000 1.124 6 c CA -0.156 56.250 56.329 0.128 0.000 1.527 6 c CB -0.981 41.668 42.510 0.233 0.000 2.001 6 c HN 1.272 nan 8.230 nan 0.000 0.435 7 G N 4.058 112.892 108.800 0.056 0.000 2.620 7 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.315 7 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.315 7 G C 1.323 176.227 174.900 0.007 0.000 1.179 7 G CA 0.997 46.119 45.100 0.036 0.000 0.971 7 G HN 1.161 nan 8.290 nan 0.000 0.544 8 S N 0.777 116.472 115.700 -0.008 0.000 2.524 8 S HA 0.190 4.660 4.470 -0.000 0.000 0.216 8 S C 0.730 175.282 174.600 -0.079 0.000 0.987 8 S CA 0.829 59.010 58.200 -0.031 0.000 0.909 8 S CB 0.047 63.234 63.200 -0.022 0.000 0.781 8 S HN 0.645 nan 8.310 nan 0.000 0.521 9 N N 1.896 120.525 118.700 -0.117 0.000 2.458 9 N HA 0.267 5.007 4.740 -0.000 0.000 0.270 9 N C -0.990 174.278 175.510 -0.402 0.000 1.102 9 N CA -0.299 52.573 53.050 -0.296 0.000 0.967 9 N CB 1.247 39.515 38.487 -0.365 0.000 1.078 9 N HN 0.363 nan 8.380 nan 0.000 0.471 10 c N 4.972 123.317 118.600 -0.426 0.000 2.264 10 c HA 0.538 5.108 4.570 -0.000 0.000 0.324 10 c C -1.046 172.832 174.090 -0.354 0.000 1.267 10 c CA -0.646 55.512 56.329 -0.285 0.000 1.618 10 c CB -1.819 40.609 42.510 -0.136 0.000 2.278 10 c HN 0.555 nan 8.230 nan 0.000 0.499 11 Y N 4.005 124.354 120.300 0.081 0.000 2.377 11 Y HA 0.554 5.103 4.550 -0.000 0.000 0.339 11 Y C 0.869 176.847 175.900 0.131 0.000 1.011 11 Y CA -0.357 57.802 58.100 0.099 0.000 1.093 11 Y CB 1.783 40.306 38.460 0.104 0.000 1.201 11 Y HN 0.787 nan 8.280 nan 0.000 0.455 12 S N -0.194 115.668 115.700 0.270 0.000 2.693 12 S HA 0.292 4.762 4.470 -0.000 0.000 0.276 12 S C 0.907 175.639 174.600 0.220 0.000 1.192 12 S CA -0.419 57.891 58.200 0.184 0.000 0.994 12 S CB 1.440 64.707 63.200 0.111 0.000 1.012 12 S HN 0.604 nan 8.310 nan 0.000 0.550 13 S N 0.978 116.781 115.700 0.171 0.000 2.399 13 S HA -0.074 4.396 4.470 -0.000 0.000 0.231 13 S C 2.045 176.705 174.600 0.100 0.000 1.022 13 S CA 1.434 59.739 58.200 0.174 0.000 0.983 13 S CB -0.646 62.623 63.200 0.116 0.000 0.803 13 S HN 0.724 nan 8.310 nan 0.000 0.480 14 S N 1.536 117.283 115.700 0.078 0.000 2.383 14 S HA -0.095 4.375 4.470 -0.000 0.000 0.227 14 S C 1.507 176.137 174.600 0.050 0.000 1.026 14 S CA 0.981 59.211 58.200 0.050 0.000 0.981 14 S CB -0.380 62.847 63.200 0.044 0.000 0.818 14 S HN 0.475 nan 8.310 nan 0.000 0.472 15 D N 1.274 121.723 120.400 0.082 0.000 2.097 15 D HA -0.066 4.574 4.640 -0.000 0.000 0.195 15 D C 2.096 178.397 176.300 0.002 0.000 0.989 15 D CA 0.895 54.942 54.000 0.079 0.000 0.827 15 D CB -0.519 40.391 40.800 0.184 0.000 0.966 15 D HN 0.199 nan 8.370 nan 0.000 0.456 16 V N 0.700 120.602 119.914 -0.021 0.000 2.295 16 V HA -0.210 3.910 4.120 -0.000 0.000 0.246 16 V C 2.609 178.657 176.094 -0.077 0.000 1.049 16 V CA 1.828 64.058 62.300 -0.116 0.000 1.024 16 V CB -0.566 31.155 31.823 -0.170 0.000 0.648 16 V HN 0.181 nan 8.190 nan 0.000 0.447 17 S N -0.585 115.093 115.700 -0.038 0.000 2.382 17 S HA -0.213 4.257 4.470 -0.000 0.000 0.228 17 S C 2.064 176.631 174.600 -0.055 0.000 1.027 17 S CA 2.288 60.458 58.200 -0.050 0.000 0.991 17 S CB -0.346 62.838 63.200 -0.027 0.000 0.823 17 S HN 0.709 nan 8.310 nan 0.000 0.469 18 T N 1.774 116.314 114.554 -0.023 0.000 2.777 18 T HA 0.096 4.446 4.350 -0.000 0.000 0.266 18 T C 2.083 176.787 174.700 0.005 0.000 1.040 18 T CA 1.196 63.291 62.100 -0.009 0.000 1.141 18 T CB -0.611 68.269 68.868 0.021 0.000 0.868 18 T HN 0.505 nan 8.240 nan 0.000 0.444 19 A N 1.303 124.144 122.820 0.036 0.000 1.898 19 A HA -0.155 4.165 4.320 -0.000 0.000 0.216 19 A C 2.284 179.890 177.584 0.037 0.000 1.181 19 A CA 1.813 53.945 52.037 0.159 0.000 0.620 19 A CB -0.769 18.316 19.000 0.142 0.000 0.819 19 A HN 0.551 nan 8.150 nan 0.000 0.442 20 Q N -0.455 119.299 119.800 -0.077 0.000 2.096 20 Q HA -0.161 4.179 4.340 -0.000 0.000 0.204 20 Q C 2.169 177.911 176.000 -0.430 0.000 0.982 20 Q CA 1.727 57.376 55.803 -0.256 0.000 0.850 20 Q CB -0.355 28.259 28.738 -0.207 0.000 0.901 20 Q HN 0.597 nan 8.270 nan 0.000 0.422 21 A N 0.756 123.413 122.820 -0.271 0.000 1.902 21 A HA -0.124 4.195 4.320 -0.000 0.000 0.217 21 A C 2.291 179.707 177.584 -0.279 0.000 1.181 21 A CA 1.723 53.620 52.037 -0.234 0.000 0.623 21 A CB -1.007 17.909 19.000 -0.140 0.000 0.818 21 A HN 0.573 nan 8.150 nan 0.000 0.443 22 A N -0.526 122.127 122.820 -0.279 0.000 1.877 22 A HA 0.108 4.428 4.320 -0.000 0.000 0.216 22 A C 2.427 179.557 177.584 -0.757 0.000 1.186 22 A CA 2.019 53.865 52.037 -0.318 0.000 0.620 22 A CB -1.400 17.570 19.000 -0.051 0.000 0.822 22 A HN 0.734 nan 8.150 nan 0.000 0.443 23 G N -2.175 105.816 108.800 -1.349 0.000 2.402 23 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.216 23 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.216 23 G C 1.564 175.966 174.900 -0.830 0.000 1.162 23 G CA 1.178 45.229 45.100 -1.749 0.000 0.777 23 G HN 0.556 nan 8.290 nan 0.000 0.539 24 Y N 1.491 121.188 120.300 -1.004 0.000 2.242 24 Y HA -0.061 4.489 4.550 -0.000 0.000 0.291 24 Y C 2.730 178.406 175.900 -0.373 0.000 1.137 24 Y CA 1.964 59.601 58.100 -0.771 0.000 1.181 24 Y CB -0.038 37.937 38.460 -0.807 0.000 0.989 24 Y HN 0.153 nan 8.280 nan 0.000 0.527 25 K N 0.660 120.850 120.400 -0.349 0.000 2.063 25 K HA -0.155 4.165 4.320 -0.000 0.000 0.208 25 K C 1.916 178.333 176.600 -0.304 0.000 1.048 25 K CA 1.890 58.011 56.287 -0.276 0.000 0.928 25 K CB -0.731 31.660 32.500 -0.180 0.000 0.713 25 K HN 0.481 nan 8.250 nan 0.000 0.442 26 L N -0.582 120.459 121.223 -0.303 0.000 2.027 26 L HA -0.164 4.176 4.340 -0.000 0.000 0.206 26 L C 2.505 179.260 176.870 -0.191 0.000 1.074 26 L CA 1.681 56.404 54.840 -0.195 0.000 0.745 26 L CB -0.671 41.306 42.059 -0.136 0.000 0.898 26 L HN 0.389 nan 8.230 nan 0.000 0.433 27 H N 0.359 119.229 119.070 -0.334 0.000 2.352 27 H HA -0.248 4.308 4.556 -0.000 0.000 0.299 27 H C 2.171 177.250 175.328 -0.415 0.000 1.097 27 H CA 2.169 58.004 56.048 -0.356 0.000 1.311 27 H CB 0.042 29.553 29.762 -0.418 0.000 1.377 27 H HN 0.321 nan 8.280 nan 0.000 0.504 28 E N -0.466 119.299 120.200 -0.725 0.000 2.110 28 E HA -0.175 4.175 4.350 -0.000 0.000 0.193 28 E C 1.010 177.376 176.600 -0.389 0.000 0.988 28 E CA 1.462 57.481 56.400 -0.635 0.000 0.804 28 E CB 0.029 29.389 29.700 -0.567 0.000 0.745 28 E HN 0.577 nan 8.360 nan 0.000 0.458 29 D N -1.065 119.157 120.400 -0.296 0.000 2.355 29 D HA 0.058 4.698 4.640 -0.000 0.000 0.218 29 D C 0.947 177.152 176.300 -0.158 0.000 1.004 29 D CA 0.955 54.843 54.000 -0.186 0.000 0.880 29 D CB 0.528 41.248 40.800 -0.133 0.000 0.911 29 D HN 0.372 nan 8.370 nan 0.000 0.528 30 G N 1.344 110.024 108.800 -0.199 0.000 2.160 30 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.244 30 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.244 30 G C -0.062 174.811 174.900 -0.046 0.000 1.022 30 G CA -0.001 45.023 45.100 -0.127 0.000 0.741 30 G HN 0.352 nan 8.290 nan 0.000 0.508 31 E N -0.164 120.016 120.200 -0.033 0.000 2.221 31 E HA 0.731 5.081 4.350 -0.000 0.000 0.268 31 E C 0.355 177.009 176.600 0.090 0.000 0.933 31 E CA -0.175 56.238 56.400 0.023 0.000 0.809 31 E CB 1.766 31.471 29.700 0.009 0.000 1.190 31 E HN 0.432 nan 8.360 nan 0.000 0.406 32 T N -2.176 112.459 114.554 0.134 0.000 2.883 32 T HA 0.721 5.071 4.350 -0.000 0.000 0.296 32 T C -0.617 174.228 174.700 0.242 0.000 1.117 32 T CA -0.868 61.369 62.100 0.228 0.000 1.006 32 T CB 1.304 70.296 68.868 0.206 0.000 1.191 32 T HN 0.350 nan 8.240 nan 0.000 0.508 33 V N -2.274 117.854 119.914 0.357 0.000 3.049 33 V HA 0.988 5.108 4.120 -0.000 0.000 0.309 33 V C 0.363 176.685 176.094 0.381 0.000 1.148 33 V CA -0.044 62.439 62.300 0.305 0.000 0.990 33 V CB 0.718 32.706 31.823 0.276 0.000 1.039 33 V HN 2.275 nan 8.190 nan 0.000 0.430 34 G N 2.302 111.256 108.800 0.256 0.000 2.746 34 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.685 34 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.685 34 G C 0.353 175.373 174.900 0.199 0.000 1.350 34 G CA -0.031 45.248 45.100 0.298 0.000 0.837 34 G HN 1.631 nan 8.290 nan 0.000 0.564 35 S N 0.189 115.988 115.700 0.164 0.000 2.423 35 S HA -0.070 4.400 4.470 -0.000 0.000 0.231 35 S C 1.720 176.338 174.600 0.031 0.000 1.014 35 S CA 1.310 59.563 58.200 0.087 0.000 0.965 35 S CB -0.115 63.131 63.200 0.077 0.000 0.785 35 S HN 0.618 nan 8.310 nan 0.000 0.495 36 N N 1.340 120.040 118.700 0.000 0.000 2.313 36 N HA 0.153 4.893 4.740 -0.000 0.000 0.207 36 N C -0.550 174.763 175.510 -0.328 0.000 1.141 36 N CA 0.093 53.012 53.050 -0.219 0.000 0.830 36 N CB 0.269 38.560 38.487 -0.327 0.000 1.008 36 N HN 0.084 nan 8.380 nan 0.000 0.481 37 S N 1.018 116.670 115.700 -0.080 0.000 3.484 37 S HA -0.215 4.255 4.470 -0.000 0.000 0.384 37 S C -0.474 174.197 174.600 0.118 0.000 0.932 37 S CA 0.444 58.672 58.200 0.046 0.000 1.293 37 S CB -1.694 61.527 63.200 0.036 0.000 0.919 37 S HN 0.335 nan 8.310 nan 0.000 0.540 38 Y N 1.553 122.085 120.300 0.388 0.000 2.299 38 Y HA 0.436 4.986 4.550 -0.000 0.000 0.326 38 Y C -1.538 174.728 175.900 0.612 0.000 1.164 38 Y CA -2.096 56.284 58.100 0.467 0.000 1.234 38 Y CB 0.547 39.185 38.460 0.297 0.000 1.219 38 Y HN 0.152 nan 8.280 nan 0.000 0.497 39 P HA 0.139 nan 4.420 nan 0.000 0.285 39 P C -1.251 176.307 177.300 0.430 0.000 1.259 39 P CA -0.111 63.367 63.100 0.630 0.000 0.794 39 P CB 1.016 33.022 31.700 0.510 0.000 0.940 40 H N -0.418 118.850 119.070 0.331 0.000 2.731 40 H HA 0.519 5.075 4.556 -0.000 0.000 0.368 40 H C -0.277 175.162 175.328 0.185 0.000 1.168 40 H CA -1.250 54.932 56.048 0.224 0.000 1.181 40 H CB 0.931 30.722 29.762 0.049 0.000 1.743 40 H HN 0.110 nan 8.280 nan 0.000 0.547 41 K N 0.986 121.543 120.400 0.262 0.000 2.524 41 K HA -0.030 4.290 4.320 -0.000 0.000 0.279 41 K C -1.232 175.389 176.600 0.035 0.000 0.993 41 K CA 0.306 56.540 56.287 -0.088 0.000 1.030 41 K CB 0.161 32.599 32.500 -0.103 0.000 0.891 41 K HN 0.583 nan 8.250 nan 0.000 0.488 42 Y N 3.666 123.818 120.300 -0.246 0.000 2.388 42 Y HA 0.184 4.734 4.550 -0.000 0.000 0.328 42 Y C 0.292 176.110 175.900 -0.136 0.000 0.963 42 Y CA -0.713 57.286 58.100 -0.167 0.000 1.240 42 Y CB 0.533 38.869 38.460 -0.206 0.000 1.118 42 Y HN 0.583 nan 8.280 nan 0.000 0.484 43 N N 3.723 122.014 118.700 -0.681 0.000 2.515 43 N HA -0.111 4.629 4.740 -0.000 0.000 0.185 43 N C -0.036 175.163 175.510 -0.518 0.000 1.109 43 N CA 0.670 53.382 53.050 -0.563 0.000 0.903 43 N CB -0.206 37.913 38.487 -0.614 0.000 0.969 43 N HN 0.740 nan 8.380 nan 0.000 0.450 44 N N -0.109 118.037 118.700 -0.922 0.000 2.780 44 N HA -0.204 4.536 4.740 -0.000 0.000 0.247 44 N C -0.191 175.191 175.510 -0.213 0.000 1.076 44 N CA 0.137 52.917 53.050 -0.451 0.000 0.688 44 N CB -1.568 36.961 38.487 0.070 0.000 0.957 44 N HN 0.174 nan 8.380 nan 0.000 0.551 45 Y N -0.074 120.076 120.300 -0.250 0.000 2.352 45 Y HA -0.019 4.531 4.550 -0.000 0.000 0.292 45 Y C 1.992 177.807 175.900 -0.142 0.000 1.136 45 Y CA 1.120 59.140 58.100 -0.133 0.000 1.227 45 Y CB -0.064 38.352 38.460 -0.073 0.000 0.991 45 Y HN 0.306 nan 8.280 nan 0.000 0.545 46 E N -0.691 119.481 120.200 -0.047 0.000 2.358 46 E HA 0.111 4.461 4.350 -0.000 0.000 0.195 46 E C 1.715 178.029 176.600 -0.476 0.000 1.010 46 E CA 0.764 56.980 56.400 -0.306 0.000 0.856 46 E CB -0.349 28.995 29.700 -0.594 0.000 0.795 46 E HN 0.378 nan 8.360 nan 0.000 0.504 47 G N 0.699 109.295 108.800 -0.340 0.000 2.256 47 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.272 47 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.272 47 G C -0.353 174.321 174.900 -0.376 0.000 1.076 47 G CA -0.242 44.695 45.100 -0.271 0.000 0.882 47 G HN 0.127 nan 8.290 nan 0.000 0.497 48 F N 0.550 120.282 119.950 -0.363 0.000 2.529 48 F HA 0.278 4.805 4.527 -0.000 0.000 0.365 48 F C 0.971 176.339 175.800 -0.720 0.000 1.102 48 F CA -0.617 56.990 58.000 -0.656 0.000 1.271 48 F CB 0.685 38.973 39.000 -1.187 0.000 1.120 48 F HN 0.031 nan 8.300 nan 0.000 0.579 49 D N 4.191 124.442 120.400 -0.249 0.000 2.845 49 D HA 0.070 4.710 4.640 -0.000 0.000 0.235 49 D C -0.202 176.067 176.300 -0.052 0.000 1.158 49 D CA -0.019 53.908 54.000 -0.123 0.000 0.990 49 D CB -0.708 40.073 40.800 -0.032 0.000 1.094 49 D HN 0.049 nan 8.370 nan 0.000 0.486 50 F N 0.523 120.502 119.950 0.049 0.000 2.607 50 F HA -0.037 4.490 4.527 -0.000 0.000 0.374 50 F C 2.028 177.873 175.800 0.074 0.000 1.104 50 F CA -0.156 57.850 58.000 0.010 0.000 1.296 50 F CB 0.459 39.389 39.000 -0.117 0.000 1.085 50 F HN -0.015 nan 8.300 nan 0.000 0.584 51 S N 0.522 116.386 115.700 0.273 0.000 2.527 51 S HA 0.077 4.547 4.470 -0.000 0.000 0.222 51 S C 0.382 175.083 174.600 0.170 0.000 0.985 51 S CA 0.187 58.492 58.200 0.175 0.000 0.921 51 S CB -0.227 63.046 63.200 0.122 0.000 0.772 51 S HN 0.427 nan 8.310 nan 0.000 0.529 52 V N -1.133 118.911 119.914 0.216 0.000 2.881 52 V HA 0.681 4.801 4.120 -0.000 0.000 0.316 52 V C -0.058 176.196 176.094 0.265 0.000 1.070 52 V CA -1.013 61.397 62.300 0.184 0.000 0.976 52 V CB 1.634 33.533 31.823 0.127 0.000 1.038 52 V HN 0.015 nan 8.190 nan 0.000 0.446 53 S N 2.026 117.807 115.700 0.135 0.000 2.601 53 S HA 0.482 4.952 4.470 -0.000 0.000 0.271 53 S C 0.512 174.968 174.600 -0.240 0.000 1.305 53 S CA -0.089 58.129 58.200 0.029 0.000 1.022 53 S CB 1.069 64.271 63.200 0.002 0.000 0.940 53 S HN 1.336 nan 8.310 nan 0.000 0.525 54 S N 2.338 117.712 115.700 -0.543 0.000 2.634 54 S HA 0.415 4.885 4.470 -0.000 0.000 0.261 54 S C -2.547 171.813 174.600 -0.401 0.000 1.271 54 S CA -1.129 56.478 58.200 -0.988 0.000 0.985 54 S CB -0.607 62.070 63.200 -0.870 0.000 0.968 54 S HN 0.567 nan 8.310 nan 0.000 0.568 55 P HA 0.232 nan 4.420 nan 0.000 0.271 55 P C -1.349 175.605 177.300 -0.576 0.000 1.216 55 P CA -0.131 62.688 63.100 -0.469 0.000 0.776 55 P CB 0.062 31.590 31.700 -0.286 0.000 0.881 56 Y N 1.418 121.493 120.300 -0.375 0.000 2.419 56 Y HA 0.464 5.014 4.550 -0.000 0.000 0.328 56 Y C 0.185 175.638 175.900 -0.744 0.000 1.162 56 Y CA -0.172 57.695 58.100 -0.389 0.000 1.174 56 Y CB 1.158 39.535 38.460 -0.138 0.000 1.228 56 Y HN 0.301 nan 8.280 nan 0.000 0.473 57 Y N -0.213 119.854 120.300 -0.388 0.000 2.457 57 Y HA 0.363 4.913 4.550 -0.000 0.000 0.343 57 Y C -0.564 174.931 175.900 -0.675 0.000 0.994 57 Y CA -1.540 56.215 58.100 -0.573 0.000 1.031 57 Y CB 1.851 39.759 38.460 -0.920 0.000 1.246 57 Y HN 0.545 nan 8.280 nan 0.000 0.449 58 E N 2.894 122.908 120.200 -0.311 0.000 2.191 58 E HA 0.339 4.689 4.350 -0.000 0.000 0.278 58 E C -1.379 175.234 176.600 0.021 0.000 0.972 58 E CA -0.820 55.402 56.400 -0.295 0.000 0.804 58 E CB 2.389 31.873 29.700 -0.361 0.000 1.110 58 E HN 0.683 nan 8.360 nan 0.000 0.394 59 W N 4.139 125.340 121.300 -0.165 0.000 2.957 59 W HA 0.354 5.014 4.660 0.000 0.000 0.336 59 W C -3.046 173.297 176.519 -0.293 0.000 1.087 59 W CA -2.631 54.663 57.345 -0.086 0.000 1.235 59 W CB 2.078 31.658 29.460 0.201 0.000 1.399 59 W HN 0.419 nan 8.180 nan 0.000 0.480 60 P HA 0.163 nan 4.420 nan 0.000 0.271 60 P C -0.620 176.219 177.300 -0.767 0.000 1.216 60 P CA 0.344 62.795 63.100 -1.082 0.000 0.771 60 P CB 1.138 31.869 31.700 -1.616 0.000 0.864 61 I N 3.676 123.977 120.570 -0.448 0.000 2.406 61 I HA 0.316 4.486 4.170 -0.000 0.000 0.290 61 I C -1.060 174.936 176.117 -0.201 0.000 0.999 61 I CA -1.043 60.060 61.300 -0.328 0.000 1.124 61 I CB 0.767 38.469 38.000 -0.496 0.000 1.289 61 I HN 0.096 nan 8.210 nan 0.000 0.441 62 L N 6.686 127.874 121.223 -0.058 0.000 2.312 62 L HA 0.334 4.674 4.340 -0.000 0.000 0.281 62 L C 1.523 178.532 176.870 0.232 0.000 1.070 62 L CA -0.415 54.467 54.840 0.071 0.000 0.805 62 L CB 1.796 43.895 42.059 0.066 0.000 1.174 62 L HN 0.770 nan 8.230 nan 0.000 0.434 63 S N -0.141 115.700 115.700 0.234 0.000 2.419 63 S HA -0.168 4.302 4.470 -0.000 0.000 0.233 63 S C 1.713 176.380 174.600 0.112 0.000 1.016 63 S CA 1.043 59.356 58.200 0.187 0.000 0.974 63 S CB -0.307 62.925 63.200 0.055 0.000 0.786 63 S HN 0.806 nan 8.310 nan 0.000 0.492 64 S N 0.348 116.106 115.700 0.095 0.000 2.561 64 S HA 0.392 4.862 4.470 -0.000 0.000 0.225 64 S C 1.718 176.366 174.600 0.079 0.000 0.977 64 S CA 0.653 58.893 58.200 0.067 0.000 0.926 64 S CB -0.720 62.511 63.200 0.052 0.000 0.769 64 S HN 1.467 nan 8.310 nan 0.000 0.533 65 G N 0.809 109.680 108.800 0.118 0.000 2.241 65 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.244 65 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.244 65 G C -0.297 174.657 174.900 0.091 0.000 0.998 65 G CA 0.064 45.232 45.100 0.113 0.000 0.621 65 G HN 0.557 nan 8.290 nan 0.000 0.519 66 D N 0.654 121.102 120.400 0.080 0.000 2.399 66 D HA 0.401 5.041 4.640 -0.000 0.000 0.241 66 D C 0.828 177.183 176.300 0.092 0.000 1.133 66 D CA 0.024 54.067 54.000 0.072 0.000 0.890 66 D CB 1.695 42.529 40.800 0.057 0.000 1.201 66 D HN 0.157 nan 8.370 nan 0.000 0.432 67 V N 2.824 122.801 119.914 0.106 0.000 2.530 67 V HA -0.059 4.061 4.120 -0.000 0.000 0.282 67 V C 0.146 176.345 176.094 0.175 0.000 1.048 67 V CA -0.540 61.865 62.300 0.176 0.000 0.997 67 V CB 0.353 32.285 31.823 0.181 0.000 0.987 67 V HN 0.384 nan 8.190 nan 0.000 0.477 68 Y N 4.684 125.010 120.300 0.043 0.000 2.717 68 Y HA 0.143 4.693 4.550 -0.000 0.000 0.330 68 Y C 1.284 177.220 175.900 0.060 0.000 1.217 68 Y CA 0.720 58.746 58.100 -0.123 0.000 1.506 68 Y CB 0.962 39.047 38.460 -0.623 0.000 1.268 68 Y HN 0.730 nan 8.280 nan 0.000 0.561 69 S N 2.076 117.396 115.700 -0.633 0.000 2.847 69 S HA 0.440 4.910 4.470 -0.000 0.000 0.254 69 S C 0.835 175.131 174.600 -0.507 0.000 1.039 69 S CA 0.041 58.017 58.200 -0.375 0.000 1.113 69 S CB 0.340 63.459 63.200 -0.136 0.000 1.092 69 S HN 1.404 nan 8.310 nan 0.000 0.620 70 G N 0.182 108.340 108.800 -1.070 0.000 2.738 70 G HA2 0.087 4.047 3.960 -0.000 0.000 0.195 70 G HA3 0.087 4.047 3.960 -0.000 0.000 0.195 70 G C 0.638 175.417 174.900 -0.202 0.000 1.001 70 G CA 0.050 44.868 45.100 -0.470 0.000 0.759 70 G HN 0.854 nan 8.290 nan 0.000 0.494 71 G N 0.571 109.242 108.800 -0.215 0.000 2.679 71 G HA2 0.424 4.384 3.960 -0.000 0.000 0.202 71 G HA3 0.424 4.384 3.960 -0.000 0.000 0.202 71 G C 0.553 175.587 174.900 0.223 0.000 1.566 71 G CA 0.863 45.982 45.100 0.032 0.000 1.074 71 G HN 1.080 nan 8.290 nan 0.000 0.564 72 S N 1.135 116.940 115.700 0.175 0.000 2.505 72 S HA 0.323 4.793 4.470 -0.000 0.000 0.276 72 S C -0.647 174.064 174.600 0.185 0.000 1.274 72 S CA -1.007 57.291 58.200 0.163 0.000 1.053 72 S CB 1.299 64.552 63.200 0.088 0.000 0.919 72 S HN 0.368 nan 8.310 nan 0.000 0.490 73 P HA 0.196 nan 4.420 nan 0.000 0.231 73 P C 0.952 178.135 177.300 -0.195 0.000 1.168 73 P CA 0.824 63.730 63.100 -0.324 0.000 0.779 73 P CB -0.488 30.810 31.700 -0.670 0.000 0.844 74 G N 0.433 109.204 108.800 -0.047 0.000 2.642 74 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.231 74 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.231 74 G C 0.793 175.716 174.900 0.038 0.000 1.338 74 G CA 0.016 45.114 45.100 -0.003 0.000 0.883 74 G HN 0.380 nan 8.290 nan 0.000 0.570 75 A N -0.953 121.916 122.820 0.081 0.000 2.197 75 A HA 0.453 4.773 4.320 -0.000 0.000 0.210 75 A C 0.667 178.339 177.584 0.147 0.000 1.180 75 A CA 1.477 53.624 52.037 0.184 0.000 0.846 75 A CB 0.112 19.206 19.000 0.156 0.000 0.884 75 A HN 0.633 nan 8.150 nan 0.000 0.487 76 D N 0.985 121.419 120.400 0.058 0.000 2.210 76 D HA 0.521 5.161 4.640 -0.000 0.000 0.249 76 D C -0.077 176.135 176.300 -0.147 0.000 1.062 76 D CA 0.092 54.092 54.000 0.000 0.000 0.891 76 D CB 0.913 41.758 40.800 0.074 0.000 1.186 76 D HN 0.062 nan 8.370 nan 0.000 0.432 77 R N 0.531 120.916 120.500 -0.192 0.000 2.673 77 R HA 0.492 4.832 4.340 -0.000 0.000 0.281 77 R C -0.784 175.314 176.300 -0.337 0.000 0.991 77 R CA -0.984 54.939 56.100 -0.294 0.000 0.896 77 R CB 1.774 31.876 30.300 -0.330 0.000 1.201 77 R HN 0.326 nan 8.270 nan 0.000 0.457 78 V N -0.831 118.930 119.914 -0.255 0.000 2.472 78 V HA 0.682 4.802 4.120 -0.000 0.000 0.290 78 V C -0.023 175.936 176.094 -0.225 0.000 1.037 78 V CA -0.797 61.366 62.300 -0.228 0.000 0.908 78 V CB 1.905 33.681 31.823 -0.078 0.000 0.985 78 V HN 0.351 nan 8.190 nan 0.000 0.454 79 V N 6.349 126.043 119.914 -0.366 0.000 2.384 79 V HA 0.654 4.774 4.120 -0.000 0.000 0.287 79 V C -0.260 175.638 176.094 -0.326 0.000 1.020 79 V CA -0.257 61.737 62.300 -0.509 0.000 0.850 79 V CB 0.782 32.095 31.823 -0.850 0.000 0.987 79 V HN 0.965 nan 8.190 nan 0.000 0.436 80 F N 3.077 122.931 119.950 -0.161 0.000 2.611 80 F HA 0.877 5.404 4.527 -0.000 0.000 0.324 80 F C -0.263 175.582 175.800 0.076 0.000 1.061 80 F CA -1.188 56.763 58.000 -0.081 0.000 0.954 80 F CB 1.343 40.310 39.000 -0.056 0.000 1.301 80 F HN 0.478 nan 8.300 nan 0.000 0.482 81 N N -0.682 118.197 118.700 0.298 0.000 2.563 81 N HA 0.224 4.964 4.740 -0.000 0.000 0.288 81 N C 0.186 175.939 175.510 0.405 0.000 1.246 81 N CA -0.624 52.584 53.050 0.263 0.000 0.946 81 N CB 0.569 39.131 38.487 0.126 0.000 1.213 81 N HN 0.863 nan 8.380 nan 0.000 0.578 82 E N -1.109 119.299 120.200 0.345 0.000 2.267 82 E HA -0.103 4.247 4.350 -0.000 0.000 0.197 82 E C 0.068 176.865 176.600 0.330 0.000 0.998 82 E CA 0.797 57.435 56.400 0.395 0.000 0.830 82 E CB -0.050 29.831 29.700 0.303 0.000 0.751 82 E HN 0.431 nan 8.360 nan 0.000 0.491 83 N N 0.990 119.795 118.700 0.175 0.000 2.398 83 N HA -0.072 4.668 4.740 -0.000 0.000 0.188 83 N C 0.074 175.516 175.510 -0.113 0.000 1.122 83 N CA 0.232 53.312 53.050 0.051 0.000 0.866 83 N CB 0.191 38.695 38.487 0.028 0.000 0.970 83 N HN 0.108 nan 8.380 nan 0.000 0.462 84 N N 1.004 119.595 118.700 -0.181 0.000 2.780 84 N HA -0.202 4.537 4.740 -0.000 0.000 0.248 84 N C -1.162 174.192 175.510 -0.260 0.000 1.102 84 N CA 0.548 53.259 53.050 -0.566 0.000 0.697 84 N CB -1.382 36.385 38.487 -1.200 0.000 1.028 84 N HN 0.426 nan 8.380 nan 0.000 0.554 85 Q N 0.059 119.818 119.800 -0.068 0.000 2.274 85 Q HA 0.466 4.806 4.340 -0.000 0.000 0.260 85 Q C -0.231 175.769 176.000 0.001 0.000 0.974 85 Q CA -1.053 54.726 55.803 -0.039 0.000 0.876 85 Q CB 1.713 30.449 28.738 -0.003 0.000 1.297 85 Q HN 0.325 nan 8.270 nan 0.000 0.446 86 L N 1.792 122.995 121.223 -0.034 0.000 2.361 86 L HA 0.245 4.585 4.340 -0.000 0.000 0.278 86 L C 0.358 177.163 176.870 -0.108 0.000 1.113 86 L CA 0.635 55.441 54.840 -0.057 0.000 0.849 86 L CB 0.706 42.721 42.059 -0.073 0.000 1.155 86 L HN 0.851 nan 8.230 nan 0.000 0.452 87 A N 3.767 126.437 122.820 -0.249 0.000 1.911 87 A HA 0.651 4.971 4.320 -0.000 0.000 0.212 87 A C 0.952 178.276 177.584 -0.433 0.000 1.189 87 A CA 0.890 52.628 52.037 -0.498 0.000 0.639 87 A CB -0.482 17.838 19.000 -1.134 0.000 0.839 87 A HN 0.994 nan 8.150 nan 0.000 0.449 88 G N -2.653 105.887 108.800 -0.434 0.000 2.322 88 G HA2 0.448 4.408 3.960 -0.000 0.000 0.295 88 G HA3 0.448 4.408 3.960 -0.000 0.000 0.295 88 G C -1.850 172.814 174.900 -0.394 0.000 1.369 88 G CA -0.012 44.925 45.100 -0.271 0.000 0.821 88 G HN 0.547 nan 8.290 nan 0.000 0.536 89 V N 1.322 121.005 119.914 -0.384 0.000 2.444 89 V HA 0.686 4.806 4.120 -0.000 0.000 0.294 89 V C 0.358 176.254 176.094 -0.329 0.000 1.022 89 V CA -0.525 61.521 62.300 -0.424 0.000 0.850 89 V CB 0.833 32.311 31.823 -0.574 0.000 0.992 89 V HN 0.895 nan 8.190 nan 0.000 0.426 90 I N 1.486 121.832 120.570 -0.374 0.000 3.108 90 I HA 0.961 5.131 4.170 -0.000 0.000 0.312 90 I C -0.470 175.599 176.117 -0.081 0.000 1.095 90 I CA -0.560 60.557 61.300 -0.304 0.000 1.000 90 I CB 2.667 40.322 38.000 -0.574 0.000 1.229 90 I HN 0.549 nan 8.210 nan 0.000 0.454 91 T N -0.730 113.905 114.554 0.135 0.000 2.894 91 T HA 0.386 4.736 4.350 -0.000 0.000 0.309 91 T C 0.090 174.908 174.700 0.196 0.000 1.208 91 T CA -0.389 61.819 62.100 0.181 0.000 1.016 91 T CB 1.294 70.240 68.868 0.128 0.000 1.192 91 T HN 0.728 nan 8.240 nan 0.000 0.491 92 H N 1.541 120.678 119.070 0.111 0.000 2.512 92 H HA 0.194 4.750 4.556 -0.000 0.000 0.279 92 H C 0.625 175.950 175.328 -0.006 0.000 0.999 92 H CA 0.477 56.473 56.048 -0.086 0.000 1.283 92 H CB 0.404 30.067 29.762 -0.164 0.000 1.421 92 H HN 0.526 nan 8.280 nan 0.000 0.554 93 Q N 0.267 120.157 119.800 0.150 0.000 2.247 93 Q HA 0.146 4.486 4.340 -0.000 0.000 0.288 93 Q C 0.972 177.026 176.000 0.089 0.000 1.079 93 Q CA 0.722 56.585 55.803 0.100 0.000 0.932 93 Q CB 0.511 29.301 28.738 0.087 0.000 1.133 93 Q HN 0.567 nan 8.270 nan 0.000 0.377 94 G N 1.561 110.402 108.800 0.068 0.000 2.179 94 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.260 94 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.260 94 G C 0.172 175.113 174.900 0.068 0.000 0.977 94 G CA -0.043 45.094 45.100 0.062 0.000 0.641 94 G HN 0.858 nan 8.290 nan 0.000 0.533 95 A N 0.477 123.345 122.820 0.079 0.000 2.309 95 A HA 0.768 5.088 4.320 -0.000 0.000 0.298 95 A C 0.769 178.382 177.584 0.048 0.000 1.165 95 A CA 0.791 52.876 52.037 0.080 0.000 0.821 95 A CB 0.667 19.732 19.000 0.109 0.000 1.102 95 A HN 1.831 nan 8.150 nan 0.000 0.500 96 S N 1.619 117.343 115.700 0.040 0.000 2.548 96 S HA 0.490 4.960 4.470 -0.000 0.000 0.277 96 S C 1.066 175.674 174.600 0.014 0.000 1.315 96 S CA 0.150 58.363 58.200 0.021 0.000 1.050 96 S CB 0.860 64.071 63.200 0.017 0.000 0.918 96 S HN 2.490 nan 8.310 nan 0.000 0.497 97 G N 1.962 110.761 108.800 -0.002 0.000 2.153 97 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.252 97 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.252 97 G C 0.360 175.242 174.900 -0.029 0.000 0.994 97 G CA 0.220 45.313 45.100 -0.012 0.000 0.698 97 G HN 1.487 nan 8.290 nan 0.000 0.521 98 N N -1.369 117.306 118.700 -0.041 0.000 2.754 98 N HA -0.204 4.536 4.740 -0.000 0.000 0.248 98 N C 0.591 176.081 175.510 -0.033 0.000 1.093 98 N CA 0.882 53.868 53.050 -0.106 0.000 0.699 98 N CB -0.879 37.465 38.487 -0.238 0.000 1.016 98 N HN 0.657 nan 8.380 nan 0.000 0.552 99 N N -0.484 118.229 118.700 0.022 0.000 2.465 99 N HA 0.441 5.181 4.740 -0.000 0.000 0.294 99 N C -0.245 175.210 175.510 -0.093 0.000 1.333 99 N CA 0.463 53.530 53.050 0.027 0.000 0.932 99 N CB 0.122 38.676 38.487 0.111 0.000 1.092 99 N HN 0.079 nan 8.380 nan 0.000 0.519 100 F N -0.350 119.747 119.950 0.245 0.000 2.577 100 F HA 0.491 5.018 4.527 0.000 0.000 0.318 100 F C 0.045 176.046 175.800 0.334 0.000 1.065 100 F CA -0.876 57.267 58.000 0.238 0.000 0.929 100 F CB 1.609 40.796 39.000 0.312 0.000 1.237 100 F HN 0.064 nan 8.300 nan 0.000 0.468 101 V N -2.205 118.017 119.914 0.514 0.000 3.007 101 V HA 0.949 5.069 4.120 -0.000 0.000 0.311 101 V C -0.454 175.791 176.094 0.252 0.000 1.120 101 V CA -1.091 61.457 62.300 0.413 0.000 0.980 101 V CB 0.653 32.614 31.823 0.231 0.000 1.033 101 V HN 0.910 nan 8.190 nan 0.000 0.429 102 E N 0.374 120.676 120.200 0.171 0.000 2.373 102 E HA 0.469 4.819 4.350 -0.000 0.000 0.263 102 E C -0.195 176.418 176.600 0.022 0.000 1.073 102 E CA -0.079 56.278 56.400 -0.072 0.000 0.894 102 E CB 0.912 30.570 29.700 -0.069 0.000 1.008 102 E HN 1.104 nan 8.360 nan 0.000 0.420 103 c N 2.802 121.409 118.600 0.012 0.000 2.347 103 c HA 0.623 5.193 4.570 -0.000 0.000 0.353 103 c C 1.304 175.477 174.090 0.139 0.000 1.273 103 c CA -0.108 56.282 56.329 0.101 0.000 1.861 103 c CB -0.248 42.347 42.510 0.141 0.000 2.420 103 c HN 0.918 nan 8.230 nan 0.000 0.542 104 T N 0.000 114.616 114.554 0.103 0.000 3.816 104 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 104 T CA 0.000 62.138 62.100 0.063 0.000 1.349 104 T CB 0.000 68.892 68.868 0.039 0.000 0.612 104 T HN 0.000 nan 8.240 nan 0.000 0.658