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 2hoh_1_B DATA FIRST_RESID 1 DATA SEQUENCE AcDYTcGSAc YSSSDVSTAQ AAGYKLHEDG ETVGSNSYPH KYNNYEGFDF DATA SEQUENCE SVSSPYYEWP ILSSGDVYSG GSPGADRVVF NENNQLAGVI THTGASGNNF 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 0.000 177.584 177.584 -0.000 0.000 1.274 1 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 1 A CB 0.000 18.988 19.000 -0.020 0.000 0.831 2 c N 1.566 120.159 118.600 -0.012 0.000 2.262 2 c HA 0.394 4.964 4.570 0.000 0.000 0.413 2 c C 0.668 174.738 174.090 -0.033 0.000 1.019 2 c CA -0.143 56.181 56.329 -0.007 0.000 1.320 2 c CB -2.367 40.132 42.510 -0.018 0.000 1.657 2 c HN 0.601 nan 8.230 nan 0.000 0.510 3 D N 1.707 122.082 120.400 -0.042 0.000 2.183 3 D HA -0.005 4.635 4.640 0.000 0.000 0.203 3 D C -0.254 175.788 176.300 -0.430 0.000 0.969 3 D CA 1.529 55.392 54.000 -0.228 0.000 0.842 3 D CB 0.119 40.783 40.800 -0.226 0.000 0.957 3 D HN 0.656 nan 8.370 nan 0.000 0.484 4 Y N -0.329 120.012 120.300 0.069 0.000 2.373 4 Y HA 0.309 4.859 4.550 0.000 0.000 0.336 4 Y C -0.222 175.740 175.900 0.103 0.000 0.979 4 Y CA -0.760 57.392 58.100 0.087 0.000 1.080 4 Y CB 2.118 40.647 38.460 0.114 0.000 1.190 4 Y HN -0.409 nan 8.280 nan 0.000 0.446 5 T N 2.910 117.579 114.554 0.192 0.000 2.821 5 T HA 0.312 4.662 4.350 0.000 0.000 0.307 5 T C -0.738 174.039 174.700 0.128 0.000 1.034 5 T CA -0.436 61.730 62.100 0.110 0.000 0.953 5 T CB -0.220 68.677 68.868 0.048 0.000 0.968 5 T HN 0.629 nan 8.240 nan 0.000 0.462 6 c N 4.152 122.837 118.600 0.141 0.000 2.206 6 c HA 0.744 5.314 4.570 0.000 0.000 0.324 6 c C 1.722 175.864 174.090 0.087 0.000 1.120 6 c CA -0.154 56.260 56.329 0.142 0.000 1.546 6 c CB -1.148 41.500 42.510 0.229 0.000 2.023 6 c HN 1.262 nan 8.230 nan 0.000 0.448 7 G N 4.037 112.879 108.800 0.071 0.000 2.574 7 G HA2 -0.337 3.623 3.960 0.000 0.000 0.301 7 G HA3 -0.337 3.623 3.960 0.000 0.000 0.301 7 G C 1.139 176.054 174.900 0.025 0.000 1.166 7 G CA 0.855 45.985 45.100 0.050 0.000 0.971 7 G HN 1.199 nan 8.290 nan 0.000 0.542 8 S N 0.598 116.303 115.700 0.009 0.000 2.540 8 S HA 0.684 5.154 4.470 0.000 0.000 0.218 8 S C 1.011 175.578 174.600 -0.056 0.000 0.977 8 S CA 1.229 59.419 58.200 -0.016 0.000 0.918 8 S CB 0.483 63.676 63.200 -0.012 0.000 0.806 8 S HN 2.054 nan 8.310 nan 0.000 0.496 9 A N 0.875 123.648 122.820 -0.078 0.000 2.363 9 A HA 0.591 4.911 4.320 0.000 0.000 0.270 9 A C -0.095 177.308 177.584 -0.301 0.000 1.121 9 A CA -0.499 51.404 52.037 -0.223 0.000 0.800 9 A CB 0.108 18.952 19.000 -0.260 0.000 1.052 9 A HN 0.534 nan 8.150 nan 0.000 0.493 10 c N 2.252 120.620 118.600 -0.387 0.000 2.322 10 c HA 0.704 5.274 4.570 0.000 0.000 0.324 10 c C -0.966 172.890 174.090 -0.391 0.000 1.284 10 c CA -0.327 55.843 56.329 -0.264 0.000 1.606 10 c CB -0.570 41.863 42.510 -0.129 0.000 2.251 10 c HN 0.739 nan 8.230 nan 0.000 0.502 11 Y N 1.740 122.090 120.300 0.084 0.000 2.462 11 Y HA 0.535 5.085 4.550 0.000 0.000 0.346 11 Y C 0.650 176.632 175.900 0.135 0.000 0.976 11 Y CA -0.471 57.689 58.100 0.100 0.000 1.044 11 Y CB 1.607 40.129 38.460 0.103 0.000 1.230 11 Y HN 0.678 nan 8.280 nan 0.000 0.455 12 S N -0.295 115.566 115.700 0.268 0.000 2.713 12 S HA 0.307 4.777 4.470 0.000 0.000 0.283 12 S C 0.835 175.568 174.600 0.222 0.000 1.161 12 S CA -0.397 57.912 58.200 0.181 0.000 0.999 12 S CB 1.494 64.757 63.200 0.105 0.000 1.039 12 S HN 0.619 nan 8.310 nan 0.000 0.548 13 S N 1.224 117.025 115.700 0.169 0.000 2.383 13 S HA -0.101 4.369 4.470 0.000 0.000 0.229 13 S C 2.067 176.728 174.600 0.102 0.000 1.030 13 S CA 1.605 59.908 58.200 0.172 0.000 1.002 13 S CB -0.693 62.568 63.200 0.101 0.000 0.829 13 S HN 0.731 nan 8.310 nan 0.000 0.467 14 S N 1.589 117.336 115.700 0.078 0.000 2.368 14 S HA -0.112 4.358 4.470 0.000 0.000 0.225 14 S C 1.538 176.170 174.600 0.053 0.000 1.030 14 S CA 1.133 59.364 58.200 0.051 0.000 0.999 14 S CB -0.444 62.783 63.200 0.045 0.000 0.844 14 S HN 0.481 nan 8.310 nan 0.000 0.459 15 D N 1.217 121.670 120.400 0.089 0.000 2.117 15 D HA -0.067 4.573 4.640 0.000 0.000 0.197 15 D C 2.071 178.377 176.300 0.011 0.000 0.987 15 D CA 0.859 54.915 54.000 0.093 0.000 0.829 15 D CB -0.537 40.392 40.800 0.215 0.000 0.961 15 D HN 0.219 nan 8.370 nan 0.000 0.460 16 V N 0.628 120.530 119.914 -0.020 0.000 2.358 16 V HA -0.196 3.924 4.120 0.000 0.000 0.246 16 V C 2.600 178.640 176.094 -0.089 0.000 1.047 16 V CA 1.741 63.962 62.300 -0.132 0.000 1.035 16 V CB -0.549 31.151 31.823 -0.205 0.000 0.658 16 V HN 0.181 nan 8.190 nan 0.000 0.452 17 S N -0.498 115.176 115.700 -0.044 0.000 2.382 17 S HA -0.216 4.254 4.470 0.000 0.000 0.228 17 S C 2.074 176.638 174.600 -0.059 0.000 1.027 17 S CA 2.324 60.491 58.200 -0.055 0.000 0.991 17 S CB -0.338 62.845 63.200 -0.029 0.000 0.823 17 S HN 0.699 nan 8.310 nan 0.000 0.469 18 T N 1.714 116.254 114.554 -0.024 0.000 2.812 18 T HA 0.114 4.464 4.350 0.000 0.000 0.264 18 T C 2.071 176.776 174.700 0.008 0.000 1.042 18 T CA 1.160 63.255 62.100 -0.009 0.000 1.140 18 T CB -0.575 68.306 68.868 0.022 0.000 0.870 18 T HN 0.499 nan 8.240 nan 0.000 0.445 19 A N 1.278 124.119 122.820 0.034 0.000 1.873 19 A HA -0.151 4.169 4.320 0.000 0.000 0.215 19 A C 2.276 179.903 177.584 0.071 0.000 1.186 19 A CA 1.787 53.917 52.037 0.155 0.000 0.616 19 A CB -0.755 18.309 19.000 0.108 0.000 0.823 19 A HN 0.541 nan 8.150 nan 0.000 0.442 20 Q N -0.482 119.274 119.800 -0.074 0.000 2.096 20 Q HA -0.162 4.178 4.340 0.000 0.000 0.204 20 Q C 2.179 177.911 176.000 -0.446 0.000 0.982 20 Q CA 1.715 57.357 55.803 -0.269 0.000 0.850 20 Q CB -0.357 28.245 28.738 -0.227 0.000 0.901 20 Q HN 0.600 nan 8.270 nan 0.000 0.422 21 A N 0.643 123.299 122.820 -0.274 0.000 1.933 21 A HA -0.131 4.189 4.320 0.000 0.000 0.218 21 A C 2.247 179.667 177.584 -0.273 0.000 1.175 21 A CA 1.707 53.604 52.037 -0.233 0.000 0.628 21 A CB -0.891 18.028 19.000 -0.134 0.000 0.814 21 A HN 0.568 nan 8.150 nan 0.000 0.444 22 A N -0.599 122.054 122.820 -0.277 0.000 1.898 22 A HA 0.171 4.492 4.320 0.000 0.000 0.216 22 A C 2.388 179.489 177.584 -0.805 0.000 1.181 22 A CA 1.826 53.669 52.037 -0.322 0.000 0.620 22 A CB -1.269 17.716 19.000 -0.025 0.000 0.819 22 A HN 0.689 nan 8.150 nan 0.000 0.442 23 G N -2.020 105.968 108.800 -1.355 0.000 2.402 23 G HA2 -0.218 3.742 3.960 0.000 0.000 0.216 23 G HA3 -0.218 3.742 3.960 0.000 0.000 0.216 23 G C 1.551 175.975 174.900 -0.792 0.000 1.162 23 G CA 1.162 45.246 45.100 -1.694 0.000 0.777 23 G HN 0.531 nan 8.290 nan 0.000 0.539 24 Y N 1.522 121.216 120.300 -1.011 0.000 2.242 24 Y HA -0.035 4.515 4.550 0.000 0.000 0.291 24 Y C 2.699 178.402 175.900 -0.328 0.000 1.137 24 Y CA 1.827 59.510 58.100 -0.695 0.000 1.181 24 Y CB -0.046 37.975 38.460 -0.731 0.000 0.989 24 Y HN 0.178 nan 8.280 nan 0.000 0.527 25 K N 0.554 120.748 120.400 -0.343 0.000 2.026 25 K HA -0.142 4.178 4.320 0.000 0.000 0.208 25 K C 1.911 178.333 176.600 -0.297 0.000 1.048 25 K CA 1.974 58.091 56.287 -0.284 0.000 0.929 25 K CB -0.721 31.658 32.500 -0.201 0.000 0.713 25 K HN 0.455 nan 8.250 nan 0.000 0.439 26 L N -0.281 120.760 121.223 -0.303 0.000 2.093 26 L HA -0.149 4.191 4.340 0.000 0.000 0.208 26 L C 2.503 179.269 176.870 -0.174 0.000 1.085 26 L CA 1.563 56.284 54.840 -0.199 0.000 0.755 26 L CB -0.612 41.350 42.059 -0.161 0.000 0.904 26 L HN 0.425 nan 8.230 nan 0.000 0.435 27 H N 0.197 119.083 119.070 -0.307 0.000 2.353 27 H HA -0.197 4.359 4.556 0.000 0.000 0.300 27 H C 2.162 177.268 175.328 -0.370 0.000 1.090 27 H CA 1.959 57.812 56.048 -0.324 0.000 1.327 27 H CB 0.119 29.652 29.762 -0.381 0.000 1.383 27 H HN 0.269 nan 8.280 nan 0.000 0.508 28 E N -0.500 119.297 120.200 -0.671 0.000 2.106 28 E HA -0.151 4.200 4.350 0.000 0.000 0.192 28 E C 1.030 177.399 176.600 -0.385 0.000 0.984 28 E CA 1.274 57.304 56.400 -0.617 0.000 0.806 28 E CB 0.085 29.452 29.700 -0.555 0.000 0.750 28 E HN 0.583 nan 8.360 nan 0.000 0.458 29 D N -1.067 119.161 120.400 -0.288 0.000 2.355 29 D HA 0.038 4.678 4.640 0.000 0.000 0.218 29 D C 0.889 177.097 176.300 -0.154 0.000 1.004 29 D CA 0.923 54.814 54.000 -0.182 0.000 0.880 29 D CB 0.353 41.074 40.800 -0.132 0.000 0.911 29 D HN 0.334 nan 8.370 nan 0.000 0.528 30 G N 1.049 109.732 108.800 -0.196 0.000 2.198 30 G HA2 -0.298 3.662 3.960 0.000 0.000 0.257 30 G HA3 -0.298 3.662 3.960 0.000 0.000 0.257 30 G C -0.040 174.832 174.900 -0.047 0.000 1.042 30 G CA 0.127 45.149 45.100 -0.129 0.000 0.791 30 G HN 0.364 nan 8.290 nan 0.000 0.502 31 E N -0.370 119.813 120.200 -0.029 0.000 2.249 31 E HA 0.749 5.099 4.350 0.000 0.000 0.263 31 E C 0.282 176.940 176.600 0.097 0.000 0.950 31 E CA -0.228 56.189 56.400 0.028 0.000 0.827 31 E CB 1.711 31.422 29.700 0.018 0.000 1.220 31 E HN 0.436 nan 8.360 nan 0.000 0.411 32 T N -2.207 112.430 114.554 0.139 0.000 2.896 32 T HA 0.696 5.046 4.350 0.000 0.000 0.297 32 T C -0.572 174.273 174.700 0.241 0.000 1.108 32 T CA -0.870 61.369 62.100 0.231 0.000 1.004 32 T CB 1.266 70.255 68.868 0.202 0.000 1.159 32 T HN 0.375 nan 8.240 nan 0.000 0.499 33 V N -2.303 117.823 119.914 0.353 0.000 3.114 33 V HA 1.016 5.136 4.120 0.000 0.000 0.308 33 V C 0.328 176.655 176.094 0.389 0.000 1.168 33 V CA -0.143 62.333 62.300 0.293 0.000 1.015 33 V CB 0.826 32.795 31.823 0.244 0.000 1.050 33 V HN 2.299 nan 8.190 nan 0.000 0.433 34 G N 1.856 110.820 108.800 0.274 0.000 2.730 34 G HA2 0.055 4.015 3.960 0.000 0.000 0.686 34 G HA3 0.055 4.015 3.960 0.000 0.000 0.686 34 G C 0.583 175.626 174.900 0.237 0.000 1.343 34 G CA 0.406 45.722 45.100 0.360 0.000 0.826 34 G HN 2.401 nan 8.290 nan 0.000 0.582 35 S N -0.380 115.447 115.700 0.212 0.000 2.399 35 S HA -0.093 4.377 4.470 0.000 0.000 0.231 35 S C 1.434 176.063 174.600 0.049 0.000 1.022 35 S CA 1.628 59.899 58.200 0.117 0.000 0.983 35 S CB -0.043 63.223 63.200 0.111 0.000 0.803 35 S HN 0.674 nan 8.310 nan 0.000 0.480 36 N N 1.217 119.917 118.700 0.000 0.000 2.276 36 N HA 0.192 4.932 4.740 0.000 0.000 0.212 36 N C -0.685 174.602 175.510 -0.373 0.000 1.127 36 N CA 0.340 53.239 53.050 -0.253 0.000 0.834 36 N CB 0.299 38.563 38.487 -0.371 0.000 1.014 36 N HN 0.317 nan 8.380 nan 0.000 0.491 37 S N 0.928 116.558 115.700 -0.116 0.000 3.527 37 S HA -0.209 4.261 4.470 0.000 0.000 0.409 37 S C -0.566 174.109 174.600 0.125 0.000 0.900 37 S CA 0.435 58.654 58.200 0.032 0.000 1.320 37 S CB -1.670 61.542 63.200 0.020 0.000 0.915 37 S HN 0.333 nan 8.310 nan 0.000 0.575 38 Y N 1.532 122.073 120.300 0.402 0.000 2.310 38 Y HA 0.492 5.042 4.550 0.000 0.000 0.326 38 Y C -1.460 174.804 175.900 0.607 0.000 1.151 38 Y CA -2.138 56.242 58.100 0.467 0.000 1.195 38 Y CB 0.611 39.250 38.460 0.299 0.000 1.210 38 Y HN 0.152 nan 8.280 nan 0.000 0.483 39 P HA 0.194 nan 4.420 nan 0.000 0.281 39 P C -1.291 176.266 177.300 0.429 0.000 1.249 39 P CA -0.135 63.347 63.100 0.637 0.000 0.810 39 P CB 1.453 33.466 31.700 0.522 0.000 1.008 40 H N -1.493 117.795 119.070 0.363 0.000 2.946 40 H HA 0.516 5.072 4.556 0.000 0.000 0.365 40 H C -0.475 175.014 175.328 0.269 0.000 1.197 40 H CA -1.287 54.925 56.048 0.273 0.000 1.131 40 H CB 0.772 30.607 29.762 0.122 0.000 1.849 40 H HN 0.124 nan 8.280 nan 0.000 0.555 41 K N 0.952 121.582 120.400 0.383 0.000 2.511 41 K HA -0.034 4.286 4.320 0.000 0.000 0.280 41 K C -1.217 175.460 176.600 0.128 0.000 1.008 41 K CA 0.251 56.584 56.287 0.076 0.000 1.050 41 K CB 0.082 32.586 32.500 0.008 0.000 0.889 41 K HN 0.583 nan 8.250 nan 0.000 0.484 42 Y N 4.481 124.691 120.300 -0.151 0.000 2.342 42 Y HA 0.173 4.724 4.550 0.000 0.000 0.338 42 Y C 0.514 176.341 175.900 -0.123 0.000 0.965 42 Y CA -0.620 57.412 58.100 -0.114 0.000 1.159 42 Y CB 0.629 38.992 38.460 -0.161 0.000 1.157 42 Y HN 0.623 nan 8.280 nan 0.000 0.486 43 N N 3.826 122.083 118.700 -0.738 0.000 2.457 43 N HA -0.139 4.601 4.740 0.000 0.000 0.180 43 N C 0.060 175.131 175.510 -0.732 0.000 1.050 43 N CA 0.852 53.469 53.050 -0.722 0.000 0.906 43 N CB -0.170 37.749 38.487 -0.947 0.000 0.968 43 N HN 0.766 nan 8.380 nan 0.000 0.445 44 N N -0.156 117.826 118.700 -1.197 0.000 2.780 44 N HA -0.205 4.535 4.740 0.000 0.000 0.247 44 N C -0.052 175.251 175.510 -0.345 0.000 1.076 44 N CA 0.142 52.808 53.050 -0.639 0.000 0.688 44 N CB -1.609 36.839 38.487 -0.065 0.000 0.957 44 N HN 0.189 nan 8.380 nan 0.000 0.551 45 Y N 0.086 120.222 120.300 -0.273 0.000 2.274 45 Y HA -0.097 4.453 4.550 0.000 0.000 0.290 45 Y C 2.045 177.835 175.900 -0.183 0.000 1.145 45 Y CA 1.457 59.462 58.100 -0.158 0.000 1.203 45 Y CB -0.217 38.189 38.460 -0.089 0.000 0.984 45 Y HN 0.297 nan 8.280 nan 0.000 0.533 46 E N -0.481 119.651 120.200 -0.113 0.000 2.333 46 E HA 0.033 4.383 4.350 0.000 0.000 0.198 46 E C 1.716 178.018 176.600 -0.497 0.000 1.007 46 E CA 0.854 57.022 56.400 -0.387 0.000 0.845 46 E CB -0.516 28.685 29.700 -0.832 0.000 0.766 46 E HN 0.420 nan 8.360 nan 0.000 0.507 47 G N 0.580 109.167 108.800 -0.355 0.000 2.298 47 G HA2 -0.287 3.673 3.960 0.000 0.000 0.287 47 G HA3 -0.287 3.673 3.960 0.000 0.000 0.287 47 G C -0.330 174.381 174.900 -0.316 0.000 1.075 47 G CA -0.175 44.771 45.100 -0.256 0.000 0.960 47 G HN 0.109 nan 8.290 nan 0.000 0.502 48 F N -0.000 119.758 119.950 -0.319 0.000 2.459 48 F HA 0.402 4.929 4.527 0.000 0.000 0.346 48 F C 0.952 176.344 175.800 -0.679 0.000 1.128 48 F CA -0.872 56.790 58.000 -0.562 0.000 1.268 48 F CB 0.888 39.306 39.000 -0.969 0.000 1.161 48 F HN 0.108 nan 8.300 nan 0.000 0.583 49 D N 2.602 122.846 120.400 -0.260 0.000 2.479 49 D HA 0.209 4.849 4.640 0.000 0.000 0.218 49 D C -0.983 175.236 176.300 -0.135 0.000 1.131 49 D CA -0.173 53.728 54.000 -0.166 0.000 0.916 49 D CB -0.367 40.408 40.800 -0.041 0.000 1.022 49 D HN 0.019 nan 8.370 nan 0.000 0.515 50 F N 1.097 121.074 119.950 0.045 0.000 2.384 50 F HA 0.195 4.722 4.527 0.000 0.000 0.338 50 F C 1.943 177.781 175.800 0.063 0.000 1.103 50 F CA -0.856 57.143 58.000 -0.002 0.000 1.157 50 F CB 1.421 40.340 39.000 -0.135 0.000 1.167 50 F HN 0.182 nan 8.300 nan 0.000 0.529 51 S N 0.345 116.201 115.700 0.259 0.000 2.562 51 S HA 0.094 4.564 4.470 0.000 0.000 0.221 51 S C 0.341 175.035 174.600 0.157 0.000 0.975 51 S CA 0.053 58.350 58.200 0.162 0.000 0.918 51 S CB -0.281 62.985 63.200 0.110 0.000 0.772 51 S HN 0.410 nan 8.310 nan 0.000 0.531 52 V N -0.024 120.014 119.914 0.208 0.000 2.919 52 V HA 0.803 4.923 4.120 0.000 0.000 0.316 52 V C 0.041 176.298 176.094 0.272 0.000 1.077 52 V CA -1.237 61.173 62.300 0.183 0.000 0.977 52 V CB 1.674 33.577 31.823 0.134 0.000 1.039 52 V HN 0.191 nan 8.190 nan 0.000 0.441 53 S N 2.002 117.786 115.700 0.140 0.000 2.617 53 S HA 0.569 5.039 4.470 0.000 0.000 0.269 53 S C 0.398 174.846 174.600 -0.252 0.000 1.292 53 S CA 0.050 58.272 58.200 0.036 0.000 1.010 53 S CB 1.031 64.231 63.200 -0.001 0.000 0.944 53 S HN 1.805 nan 8.310 nan 0.000 0.536 54 S N 1.385 116.761 115.700 -0.540 0.000 2.634 54 S HA 0.485 4.955 4.470 0.000 0.000 0.261 54 S C -2.282 172.052 174.600 -0.444 0.000 1.271 54 S CA -1.043 56.568 58.200 -0.982 0.000 0.985 54 S CB -0.812 61.943 63.200 -0.743 0.000 0.968 54 S HN 0.801 nan 8.310 nan 0.000 0.568 55 P HA 0.271 nan 4.420 nan 0.000 0.274 55 P C -1.381 175.465 177.300 -0.757 0.000 1.231 55 P CA -0.204 62.555 63.100 -0.568 0.000 0.790 55 P CB 0.117 31.576 31.700 -0.402 0.000 0.951 56 Y N 0.214 120.238 120.300 -0.459 0.000 2.487 56 Y HA 0.497 5.047 4.550 0.000 0.000 0.337 56 Y C 0.067 175.489 175.900 -0.798 0.000 1.076 56 Y CA -0.293 57.529 58.100 -0.463 0.000 1.115 56 Y CB 1.419 39.796 38.460 -0.138 0.000 1.235 56 Y HN 0.281 nan 8.280 nan 0.000 0.468 57 Y N -0.203 119.875 120.300 -0.370 0.000 2.477 57 Y HA 0.414 4.964 4.550 0.000 0.000 0.347 57 Y C -0.457 175.043 175.900 -0.667 0.000 0.981 57 Y CA -1.483 56.278 58.100 -0.565 0.000 1.033 57 Y CB 1.969 39.880 38.460 -0.914 0.000 1.245 57 Y HN 0.553 nan 8.280 nan 0.000 0.455 58 E N 2.718 122.773 120.200 -0.241 0.000 2.202 58 E HA 0.447 4.797 4.350 0.000 0.000 0.272 58 E C -1.501 175.142 176.600 0.072 0.000 0.951 58 E CA -0.878 55.387 56.400 -0.225 0.000 0.813 58 E CB 2.869 32.396 29.700 -0.289 0.000 1.151 58 E HN 0.705 nan 8.360 nan 0.000 0.398 59 W N 3.220 124.428 121.300 -0.154 0.000 3.425 59 W HA 0.327 4.987 4.660 0.000 0.000 0.318 59 W C -3.178 173.146 176.519 -0.324 0.000 1.201 59 W CA -2.255 55.020 57.345 -0.116 0.000 1.212 59 W CB 2.027 31.599 29.460 0.187 0.000 1.355 59 W HN 0.422 nan 8.180 nan 0.000 0.515 60 P HA 0.233 nan 4.420 nan 0.000 0.271 60 P C -0.685 176.193 177.300 -0.703 0.000 1.218 60 P CA 0.222 62.726 63.100 -0.993 0.000 0.780 60 P CB 1.325 32.161 31.700 -1.440 0.000 0.901 61 I N 2.903 123.219 120.570 -0.423 0.000 2.465 61 I HA 0.350 4.520 4.170 0.000 0.000 0.291 61 I C -1.243 174.786 176.117 -0.147 0.000 1.014 61 I CA -1.095 60.022 61.300 -0.304 0.000 1.093 61 I CB 0.925 38.621 38.000 -0.506 0.000 1.267 61 I HN 0.098 nan 8.210 nan 0.000 0.431 62 L N 6.609 127.833 121.223 0.002 0.000 2.295 62 L HA 0.363 4.703 4.340 0.000 0.000 0.285 62 L C 1.415 178.447 176.870 0.270 0.000 1.035 62 L CA -0.469 54.440 54.840 0.116 0.000 0.806 62 L CB 1.885 43.992 42.059 0.081 0.000 1.214 62 L HN 0.757 nan 8.230 nan 0.000 0.426 63 S N -0.396 115.449 115.700 0.242 0.000 2.469 63 S HA -0.172 4.298 4.470 0.000 0.000 0.238 63 S C 1.787 176.419 174.600 0.054 0.000 0.998 63 S CA 1.038 59.297 58.200 0.099 0.000 0.957 63 S CB -0.280 62.906 63.200 -0.022 0.000 0.764 63 S HN 0.816 nan 8.310 nan 0.000 0.514 64 S N 0.815 116.559 115.700 0.074 0.000 2.414 64 S HA 0.369 4.840 4.470 0.000 0.000 0.227 64 S C 1.801 176.437 174.600 0.061 0.000 1.022 64 S CA 0.821 59.051 58.200 0.050 0.000 0.958 64 S CB -0.752 62.476 63.200 0.045 0.000 0.797 64 S HN 1.469 nan 8.310 nan 0.000 0.493 65 G N 0.615 109.472 108.800 0.095 0.000 2.211 65 G HA2 -0.136 3.824 3.960 0.000 0.000 0.201 65 G HA3 -0.136 3.824 3.960 0.000 0.000 0.201 65 G C -0.495 174.454 174.900 0.081 0.000 0.997 65 G CA -0.033 45.123 45.100 0.093 0.000 0.652 65 G HN 0.518 nan 8.290 nan 0.000 0.500 66 D N 0.515 120.959 120.400 0.074 0.000 2.339 66 D HA 0.477 5.117 4.640 0.000 0.000 0.245 66 D C 0.699 177.052 176.300 0.088 0.000 1.115 66 D CA -0.076 53.964 54.000 0.067 0.000 0.917 66 D CB 1.916 42.746 40.800 0.050 0.000 1.192 66 D HN 0.117 nan 8.370 nan 0.000 0.428 67 V N 2.257 122.232 119.914 0.101 0.000 2.546 67 V HA -0.006 4.114 4.120 0.000 0.000 0.284 67 V C -0.012 176.179 176.094 0.162 0.000 1.050 67 V CA -0.653 61.747 62.300 0.167 0.000 0.981 67 V CB 0.726 32.660 31.823 0.185 0.000 0.990 67 V HN 0.394 nan 8.190 nan 0.000 0.474 68 Y N 3.983 124.295 120.300 0.021 0.000 2.620 68 Y HA 0.159 4.709 4.550 0.000 0.000 0.330 68 Y C 1.223 177.147 175.900 0.040 0.000 1.186 68 Y CA 0.676 58.678 58.100 -0.164 0.000 1.467 68 Y CB 0.987 39.003 38.460 -0.741 0.000 1.262 68 Y HN 0.707 nan 8.280 nan 0.000 0.550 69 S N 2.097 117.413 115.700 -0.641 0.000 3.009 69 S HA 0.425 4.895 4.470 0.000 0.000 0.254 69 S C 0.779 175.094 174.600 -0.474 0.000 1.004 69 S CA -0.030 57.962 58.200 -0.347 0.000 1.119 69 S CB 0.194 63.320 63.200 -0.122 0.000 1.075 69 S HN 1.501 nan 8.310 nan 0.000 0.618 70 G N 0.031 108.197 108.800 -1.056 0.000 2.227 70 G HA2 0.023 3.983 3.960 0.000 0.000 0.168 70 G HA3 0.023 3.983 3.960 0.000 0.000 0.168 70 G C 0.571 175.321 174.900 -0.250 0.000 1.006 70 G CA -0.087 44.741 45.100 -0.454 0.000 0.684 70 G HN 0.949 nan 8.290 nan 0.000 0.489 71 G N 0.270 108.853 108.800 -0.362 0.000 2.666 71 G HA2 0.470 4.430 3.960 0.000 0.000 0.207 71 G HA3 0.470 4.430 3.960 0.000 0.000 0.207 71 G C 0.471 175.492 174.900 0.202 0.000 1.481 71 G CA 0.707 45.787 45.100 -0.034 0.000 1.071 71 G HN 0.935 nan 8.290 nan 0.000 0.572 72 S N 1.439 117.240 115.700 0.168 0.000 2.488 72 S HA 0.275 4.745 4.470 0.000 0.000 0.278 72 S C -0.525 174.203 174.600 0.212 0.000 1.259 72 S CA -1.009 57.295 58.200 0.173 0.000 1.061 72 S CB 1.155 64.413 63.200 0.097 0.000 0.910 72 S HN 0.380 nan 8.310 nan 0.000 0.491 73 P HA 0.113 nan 4.420 nan 0.000 0.221 73 P C 0.928 178.143 177.300 -0.143 0.000 1.150 73 P CA 0.985 63.962 63.100 -0.206 0.000 0.800 73 P CB -0.485 31.058 31.700 -0.260 0.000 0.787 74 G N 0.097 108.891 108.800 -0.010 0.000 2.698 74 G HA2 -0.117 3.843 3.960 0.000 0.000 0.233 74 G HA3 -0.117 3.843 3.960 0.000 0.000 0.233 74 G C 0.835 175.770 174.900 0.059 0.000 1.352 74 G CA 0.014 45.126 45.100 0.019 0.000 0.879 74 G HN 0.406 nan 8.290 nan 0.000 0.567 75 A N -0.926 121.952 122.820 0.095 0.000 2.147 75 A HA 0.407 4.727 4.320 0.000 0.000 0.211 75 A C 0.775 178.457 177.584 0.164 0.000 1.160 75 A CA 1.631 53.779 52.037 0.186 0.000 0.781 75 A CB 0.033 19.131 19.000 0.164 0.000 0.842 75 A HN 0.664 nan 8.150 nan 0.000 0.475 76 D N 0.581 121.023 120.400 0.069 0.000 2.193 76 D HA 0.553 5.193 4.640 0.000 0.000 0.249 76 D C -0.114 176.090 176.300 -0.160 0.000 1.034 76 D CA -0.042 53.956 54.000 -0.004 0.000 0.902 76 D CB 0.996 41.825 40.800 0.049 0.000 1.182 76 D HN 0.062 nan 8.370 nan 0.000 0.436 77 R N 0.241 120.597 120.500 -0.239 0.000 2.698 77 R HA 0.494 4.834 4.340 0.000 0.000 0.275 77 R C -0.846 175.226 176.300 -0.380 0.000 1.001 77 R CA -0.973 54.921 56.100 -0.344 0.000 0.896 77 R CB 1.773 31.818 30.300 -0.425 0.000 1.218 77 R HN 0.340 nan 8.270 nan 0.000 0.462 78 V N -1.012 118.732 119.914 -0.283 0.000 2.483 78 V HA 0.702 4.822 4.120 0.000 0.000 0.295 78 V C -0.071 175.891 176.094 -0.220 0.000 1.035 78 V CA -0.797 61.352 62.300 -0.251 0.000 0.896 78 V CB 1.911 33.670 31.823 -0.107 0.000 0.986 78 V HN 0.358 nan 8.190 nan 0.000 0.447 79 V N 6.351 126.043 119.914 -0.370 0.000 2.384 79 V HA 0.678 4.798 4.120 0.000 0.000 0.287 79 V C -0.241 175.678 176.094 -0.293 0.000 1.020 79 V CA -0.269 61.741 62.300 -0.483 0.000 0.850 79 V CB 0.854 32.174 31.823 -0.838 0.000 0.987 79 V HN 0.977 nan 8.190 nan 0.000 0.436 80 F N 2.937 122.797 119.950 -0.149 0.000 2.631 80 F HA 0.883 5.410 4.527 0.000 0.000 0.328 80 F C -0.267 175.593 175.800 0.100 0.000 1.067 80 F CA -1.096 56.861 58.000 -0.072 0.000 0.969 80 F CB 1.400 40.358 39.000 -0.071 0.000 1.332 80 F HN 0.482 nan 8.300 nan 0.000 0.490 81 N N -0.433 118.445 118.700 0.298 0.000 2.741 81 N HA 0.254 4.994 4.740 0.000 0.000 0.310 81 N C 0.395 176.129 175.510 0.373 0.000 1.295 81 N CA -0.528 52.667 53.050 0.241 0.000 0.893 81 N CB 0.492 39.044 38.487 0.107 0.000 1.247 81 N HN 0.773 nan 8.380 nan 0.000 0.596 82 E N -0.509 119.875 120.200 0.307 0.000 2.209 82 E HA -0.111 4.239 4.350 0.000 0.000 0.196 82 E C 0.247 177.049 176.600 0.337 0.000 0.993 82 E CA 1.477 58.104 56.400 0.378 0.000 0.819 82 E CB -0.447 29.415 29.700 0.270 0.000 0.745 82 E HN 0.705 nan 8.360 nan 0.000 0.477 83 N N 0.054 118.848 118.700 0.156 0.000 2.314 83 N HA 0.015 4.755 4.740 0.000 0.000 0.200 83 N C -0.250 175.155 175.510 -0.176 0.000 1.135 83 N CA 0.240 53.309 53.050 0.032 0.000 0.835 83 N CB 0.231 38.729 38.487 0.019 0.000 0.989 83 N HN 0.051 nan 8.380 nan 0.000 0.478 84 N N 1.317 119.829 118.700 -0.313 0.000 2.747 84 N HA -0.212 4.528 4.740 0.000 0.000 0.249 84 N C -1.183 174.162 175.510 -0.275 0.000 1.107 84 N CA 0.731 53.390 53.050 -0.652 0.000 0.707 84 N CB -1.109 36.604 38.487 -1.291 0.000 1.054 84 N HN 0.450 nan 8.380 nan 0.000 0.555 85 Q N 0.031 119.780 119.800 -0.085 0.000 2.230 85 Q HA 0.424 4.764 4.340 0.000 0.000 0.253 85 Q C -0.120 175.871 176.000 -0.014 0.000 0.919 85 Q CA -0.927 54.847 55.803 -0.048 0.000 0.908 85 Q CB 1.444 30.178 28.738 -0.008 0.000 1.245 85 Q HN 0.322 nan 8.270 nan 0.000 0.437 86 L N 1.998 123.190 121.223 -0.052 0.000 2.313 86 L HA 0.254 4.594 4.340 0.000 0.000 0.282 86 L C 0.322 177.102 176.870 -0.152 0.000 1.092 86 L CA 0.598 55.385 54.840 -0.088 0.000 0.831 86 L CB 0.666 42.666 42.059 -0.098 0.000 1.159 86 L HN 0.832 nan 8.230 nan 0.000 0.442 87 A N 3.827 126.456 122.820 -0.319 0.000 1.887 87 A HA 0.644 4.965 4.320 0.000 0.000 0.212 87 A C 0.961 178.155 177.584 -0.650 0.000 1.198 87 A CA 0.930 52.581 52.037 -0.645 0.000 0.628 87 A CB -0.531 17.665 19.000 -1.340 0.000 0.847 87 A HN 0.943 nan 8.150 nan 0.000 0.449 88 G N -2.718 105.705 108.800 -0.629 0.000 0.000 88 G HA2 0.461 4.421 3.960 0.000 0.000 0.000 88 G HA3 0.461 4.421 3.960 0.000 0.000 0.000 88 G C -1.897 172.720 174.900 -0.472 0.000 0.000 88 G CA 0.014 44.865 45.100 -0.415 0.000 0.000 88 G HN 0.536 nan 8.290 nan 0.000 0.000 89 V N 1.283 120.939 119.914 -0.430 0.000 2.444 89 V HA 0.656 4.776 4.120 0.000 0.000 0.294 89 V C 0.263 176.145 176.094 -0.352 0.000 1.022 89 V CA -0.532 61.487 62.300 -0.468 0.000 0.850 89 V CB 0.856 32.292 31.823 -0.646 0.000 0.992 89 V HN 0.872 nan 8.190 nan 0.000 0.426 90 I N 1.540 121.879 120.570 -0.385 0.000 3.067 90 I HA 0.974 5.144 4.170 0.000 0.000 0.312 90 I C -0.421 175.638 176.117 -0.096 0.000 1.073 90 I CA -0.563 60.561 61.300 -0.293 0.000 1.016 90 I CB 2.651 40.346 38.000 -0.508 0.000 1.227 90 I HN 0.559 nan 8.210 nan 0.000 0.456 91 T N -0.669 113.969 114.554 0.140 0.000 2.889 91 T HA 0.367 4.717 4.350 0.000 0.000 0.315 91 T C 0.060 174.919 174.700 0.265 0.000 1.291 91 T CA -0.405 61.826 62.100 0.217 0.000 1.028 91 T CB 1.250 70.205 68.868 0.144 0.000 1.235 91 T HN 0.734 nan 8.240 nan 0.000 0.491 92 H N 1.689 120.860 119.070 0.168 0.000 2.512 92 H HA 0.150 4.706 4.556 0.000 0.000 0.279 92 H C 0.765 176.102 175.328 0.015 0.000 0.999 92 H CA 0.673 56.691 56.048 -0.051 0.000 1.283 92 H CB 0.137 29.808 29.762 -0.153 0.000 1.421 92 H HN 0.485 nan 8.280 nan 0.000 0.554 93 T N 0.394 115.051 114.554 0.172 0.000 2.829 93 T HA 0.248 4.598 4.350 0.000 0.000 0.293 93 T C 1.218 175.979 174.700 0.100 0.000 0.970 93 T CA 0.906 63.074 62.100 0.113 0.000 1.168 93 T CB 0.466 69.392 68.868 0.097 0.000 0.911 93 T HN 0.634 nan 8.240 nan 0.000 0.535 94 G N 2.123 110.969 108.800 0.077 0.000 2.175 94 G HA2 -0.049 3.911 3.960 0.000 0.000 0.244 94 G HA3 -0.049 3.911 3.960 0.000 0.000 0.244 94 G C 0.181 175.128 174.900 0.077 0.000 0.982 94 G CA -0.104 45.038 45.100 0.070 0.000 0.641 94 G HN 1.130 nan 8.290 nan 0.000 0.527 95 A N -0.103 122.770 122.820 0.089 0.000 2.311 95 A HA 0.883 5.203 4.320 0.000 0.000 0.334 95 A C 0.517 178.134 177.584 0.055 0.000 1.139 95 A CA 0.563 52.653 52.037 0.089 0.000 0.830 95 A CB 1.192 20.268 19.000 0.126 0.000 1.234 95 A HN 0.931 nan 8.150 nan 0.000 0.483 96 S N 0.062 115.788 115.700 0.044 0.000 2.610 96 S HA 0.576 5.046 4.470 0.000 0.000 0.273 96 S C 1.214 175.817 174.600 0.006 0.000 1.274 96 S CA 0.275 58.487 58.200 0.019 0.000 1.023 96 S CB 1.001 64.211 63.200 0.016 0.000 0.962 96 S HN 2.118 nan 8.310 nan 0.000 0.523 97 G N 2.841 111.632 108.800 -0.015 0.000 2.652 97 G HA2 -0.310 3.650 3.960 0.000 0.000 0.318 97 G HA3 -0.310 3.650 3.960 0.000 0.000 0.318 97 G C 0.112 174.972 174.900 -0.067 0.000 1.295 97 G CA 0.383 45.462 45.100 -0.035 0.000 0.999 97 G HN 0.726 nan 8.290 nan 0.000 0.548 98 N N 2.467 121.133 118.700 -0.057 0.000 2.320 98 N HA 0.109 4.849 4.740 0.000 0.000 0.237 98 N C 0.179 175.696 175.510 0.011 0.000 1.129 98 N CA -0.056 52.940 53.050 -0.091 0.000 0.854 98 N CB -0.131 38.325 38.487 -0.051 0.000 1.083 98 N HN 0.384 nan 8.380 nan 0.000 0.504 99 N N 0.274 118.995 118.700 0.035 0.000 2.413 99 N HA 0.345 5.085 4.740 0.000 0.000 0.266 99 N C -0.454 175.061 175.510 0.009 0.000 1.238 99 N CA 0.111 53.210 53.050 0.081 0.000 0.972 99 N CB 0.671 39.219 38.487 0.101 0.000 1.210 99 N HN -0.080 nan 8.380 nan 0.000 0.547 100 F N -0.484 119.606 119.950 0.233 0.000 2.561 100 F HA 0.499 5.026 4.527 0.000 0.000 0.321 100 F C 0.310 176.309 175.800 0.332 0.000 1.065 100 F CA -0.897 57.231 58.000 0.213 0.000 0.934 100 F CB 1.536 40.684 39.000 0.247 0.000 1.215 100 F HN 0.105 nan 8.300 nan 0.000 0.471 101 V N -2.042 118.168 119.914 0.492 0.000 3.001 101 V HA 0.961 5.081 4.120 0.000 0.000 0.314 101 V C -0.459 175.766 176.094 0.217 0.000 1.099 101 V CA -0.988 61.555 62.300 0.405 0.000 0.989 101 V CB 0.783 32.746 31.823 0.234 0.000 1.040 101 V HN 0.892 nan 8.190 nan 0.000 0.434 102 E N 0.601 120.832 120.200 0.052 0.000 2.343 102 E HA 0.502 4.852 4.350 0.000 0.000 0.269 102 E C -0.056 176.532 176.600 -0.020 0.000 1.047 102 E CA -0.187 56.106 56.400 -0.177 0.000 0.874 102 E CB 0.899 30.412 29.700 -0.311 0.000 1.033 102 E HN 1.112 nan 8.360 nan 0.000 0.409 103 c N 2.226 120.818 118.600 -0.014 0.000 2.605 103 c HA 0.681 5.251 4.570 0.000 0.000 0.404 103 c C 1.320 175.474 174.090 0.108 0.000 1.284 103 c CA 0.110 56.488 56.329 0.081 0.000 2.199 103 c CB 0.190 42.777 42.510 0.128 0.000 2.647 103 c HN 0.937 nan 8.230 nan 0.000 0.604 104 T N 0.000 114.613 114.554 0.098 0.000 3.816 104 T HA 0.000 4.350 4.350 0.000 0.000 0.228 104 T CA 0.000 62.135 62.100 0.058 0.000 1.349 104 T CB 0.000 68.889 68.868 0.035 0.000 0.612 104 T HN 0.000 nan 8.240 nan 0.000 0.658