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 5bir_1_B DATA FIRST_RESID 1 DATA SEQUENCE AcDYTcGSNc YSSSDVSTAQ AAGYKLHEDG ETVGSNSYPH KYNNYEGFDF DATA SEQUENCE SVSSPYYEWP ILSSGDVYSG GSPGADRVVF NENNQLAGVI TQTGASGNNF 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 0.000 177.577 177.584 -0.011 0.000 1.274 1 A CA 0.000 52.029 52.037 -0.013 0.000 0.836 1 A CB 0.000 18.989 19.000 -0.018 0.000 0.831 2 c N 2.324 120.910 118.600 -0.024 0.000 2.540 2 c HA 0.344 4.915 4.570 0.000 0.000 0.377 2 c C 1.168 175.221 174.090 -0.062 0.000 1.274 2 c CA -0.273 56.043 56.329 -0.022 0.000 1.718 2 c CB -0.924 41.568 42.510 -0.031 0.000 2.391 2 c HN 0.826 nan 8.230 nan 0.000 0.565 3 D N 0.658 121.019 120.400 -0.066 0.000 2.162 3 D HA 0.018 4.658 4.640 0.000 0.000 0.203 3 D C -0.105 175.827 176.300 -0.612 0.000 0.967 3 D CA 1.529 55.355 54.000 -0.290 0.000 0.840 3 D CB 0.210 40.892 40.800 -0.196 0.000 0.972 3 D HN 0.671 nan 8.370 nan 0.000 0.482 4 Y N -0.720 119.626 120.300 0.077 0.000 2.492 4 Y HA 0.388 4.939 4.550 0.000 0.000 0.346 4 Y C -0.209 175.745 175.900 0.090 0.000 0.997 4 Y CA -0.893 57.263 58.100 0.094 0.000 1.025 4 Y CB 2.174 40.713 38.460 0.131 0.000 1.263 4 Y HN -0.442 nan 8.280 nan 0.000 0.454 5 T N 2.351 117.009 114.554 0.173 0.000 2.864 5 T HA 0.314 4.664 4.350 0.000 0.000 0.310 5 T C -1.007 173.765 174.700 0.119 0.000 1.040 5 T CA -0.423 61.728 62.100 0.085 0.000 0.977 5 T CB -0.105 68.778 68.868 0.025 0.000 0.976 5 T HN 0.678 nan 8.240 nan 0.000 0.459 6 c N 4.139 122.815 118.600 0.127 0.000 2.146 6 c HA 0.700 5.270 4.570 0.000 0.000 0.338 6 c C 1.782 175.918 174.090 0.076 0.000 1.074 6 c CA 0.018 56.434 56.329 0.145 0.000 1.527 6 c CB -1.231 41.443 42.510 0.272 0.000 1.915 6 c HN 1.255 nan 8.230 nan 0.000 0.453 7 G N 4.070 112.907 108.800 0.062 0.000 2.846 7 G HA2 -0.321 3.639 3.960 0.000 0.000 0.317 7 G HA3 -0.321 3.639 3.960 0.000 0.000 0.317 7 G C 1.177 176.083 174.900 0.010 0.000 1.210 7 G CA 0.813 45.935 45.100 0.037 0.000 0.972 7 G HN 0.613 nan 8.290 nan 0.000 0.567 8 S N 1.683 117.378 115.700 -0.008 0.000 2.512 8 S HA 0.232 4.702 4.470 0.000 0.000 0.216 8 S C 0.503 175.053 174.600 -0.083 0.000 1.006 8 S CA -0.042 58.138 58.200 -0.034 0.000 0.915 8 S CB 0.215 63.398 63.200 -0.028 0.000 0.824 8 S HN 0.606 nan 8.310 nan 0.000 0.497 9 N N 1.962 120.591 118.700 -0.118 0.000 2.472 9 N HA 0.240 4.980 4.740 0.000 0.000 0.277 9 N C -0.721 174.525 175.510 -0.439 0.000 1.081 9 N CA -0.095 52.769 53.050 -0.310 0.000 0.973 9 N CB 1.255 39.527 38.487 -0.357 0.000 1.105 9 N HN 0.238 nan 8.380 nan 0.000 0.470 10 c N 4.691 122.993 118.600 -0.498 0.000 2.298 10 c HA 0.626 5.196 4.570 0.000 0.000 0.323 10 c C -1.152 172.669 174.090 -0.447 0.000 1.284 10 c CA -0.635 55.482 56.329 -0.353 0.000 1.577 10 c CB -1.556 40.855 42.510 -0.165 0.000 2.249 10 c HN 0.594 nan 8.230 nan 0.000 0.497 11 Y N 3.644 123.997 120.300 0.088 0.000 2.485 11 Y HA 0.617 5.167 4.550 0.000 0.000 0.345 11 Y C 0.810 176.791 175.900 0.136 0.000 0.998 11 Y CA -0.430 57.735 58.100 0.109 0.000 1.059 11 Y CB 1.886 40.425 38.460 0.132 0.000 1.234 11 Y HN 0.813 nan 8.280 nan 0.000 0.461 12 S N -0.540 115.331 115.700 0.286 0.000 2.730 12 S HA 0.317 4.787 4.470 0.000 0.000 0.284 12 S C 0.787 175.539 174.600 0.254 0.000 1.153 12 S CA -0.370 57.949 58.200 0.198 0.000 0.995 12 S CB 1.360 64.630 63.200 0.118 0.000 1.058 12 S HN 0.586 nan 8.310 nan 0.000 0.552 13 S N 1.020 116.839 115.700 0.198 0.000 2.402 13 S HA -0.087 4.383 4.470 0.000 0.000 0.229 13 S C 2.155 176.827 174.600 0.119 0.000 1.021 13 S CA 1.301 59.628 58.200 0.211 0.000 0.974 13 S CB -0.683 62.604 63.200 0.146 0.000 0.800 13 S HN 0.888 nan 8.310 nan 0.000 0.484 14 S N 1.745 117.500 115.700 0.091 0.000 2.428 14 S HA -0.070 4.400 4.470 0.000 0.000 0.230 14 S C 1.240 175.874 174.600 0.056 0.000 1.014 14 S CA 0.815 59.050 58.200 0.058 0.000 0.957 14 S CB -0.337 62.891 63.200 0.047 0.000 0.784 14 S HN 0.341 nan 8.310 nan 0.000 0.499 15 D N 1.689 122.143 120.400 0.089 0.000 2.144 15 D HA 0.001 4.641 4.640 0.000 0.000 0.200 15 D C 2.123 178.422 176.300 -0.001 0.000 0.978 15 D CA 0.879 54.929 54.000 0.083 0.000 0.833 15 D CB -0.367 40.548 40.800 0.192 0.000 0.961 15 D HN 0.332 nan 8.370 nan 0.000 0.470 16 V N 1.072 120.975 119.914 -0.018 0.000 2.358 16 V HA -0.192 3.928 4.120 0.000 0.000 0.246 16 V C 2.475 178.523 176.094 -0.076 0.000 1.047 16 V CA 1.561 63.790 62.300 -0.118 0.000 1.035 16 V CB -0.491 31.215 31.823 -0.195 0.000 0.658 16 V HN 0.130 nan 8.190 nan 0.000 0.452 17 S N -0.271 115.409 115.700 -0.035 0.000 2.382 17 S HA -0.202 4.268 4.470 0.000 0.000 0.228 17 S C 2.055 176.626 174.600 -0.048 0.000 1.027 17 S CA 1.954 60.127 58.200 -0.045 0.000 0.991 17 S CB -0.419 62.767 63.200 -0.023 0.000 0.823 17 S HN 0.665 nan 8.310 nan 0.000 0.469 18 T N 2.236 116.781 114.554 -0.015 0.000 2.812 18 T HA 0.072 4.422 4.350 0.000 0.000 0.264 18 T C 2.207 176.924 174.700 0.028 0.000 1.042 18 T CA 1.096 63.198 62.100 0.003 0.000 1.140 18 T CB -0.455 68.430 68.868 0.029 0.000 0.870 18 T HN 0.455 nan 8.240 nan 0.000 0.445 19 A N 1.190 124.045 122.820 0.058 0.000 1.902 19 A HA -0.161 4.159 4.320 0.000 0.000 0.217 19 A C 2.267 179.923 177.584 0.120 0.000 1.181 19 A CA 1.712 53.873 52.037 0.206 0.000 0.623 19 A CB -0.693 18.383 19.000 0.126 0.000 0.818 19 A HN 0.517 nan 8.150 nan 0.000 0.443 20 Q N -0.733 119.039 119.800 -0.047 0.000 2.079 20 Q HA -0.111 4.229 4.340 0.000 0.000 0.200 20 Q C 2.226 177.956 176.000 -0.450 0.000 0.974 20 Q CA 1.395 57.046 55.803 -0.254 0.000 0.840 20 Q CB -0.286 28.340 28.738 -0.187 0.000 0.898 20 Q HN 0.619 nan 8.270 nan 0.000 0.430 21 A N 0.451 123.108 122.820 -0.273 0.000 1.969 21 A HA -0.055 4.265 4.320 0.000 0.000 0.218 21 A C 2.166 179.588 177.584 -0.269 0.000 1.169 21 A CA 1.496 53.394 52.037 -0.232 0.000 0.635 21 A CB -0.624 18.295 19.000 -0.136 0.000 0.810 21 A HN 0.508 nan 8.150 nan 0.000 0.445 22 A N -0.622 122.033 122.820 -0.275 0.000 1.929 22 A HA 0.238 4.558 4.320 0.000 0.000 0.216 22 A C 2.316 179.441 177.584 -0.765 0.000 1.176 22 A CA 1.618 53.472 52.037 -0.305 0.000 0.628 22 A CB -1.087 17.894 19.000 -0.033 0.000 0.816 22 A HN 0.626 nan 8.150 nan 0.000 0.444 23 G N -1.770 106.258 108.800 -1.285 0.000 2.394 23 G HA2 -0.206 3.754 3.960 0.000 0.000 0.215 23 G HA3 -0.206 3.754 3.960 0.000 0.000 0.215 23 G C 1.537 175.912 174.900 -0.875 0.000 1.165 23 G CA 1.129 45.237 45.100 -1.653 0.000 0.784 23 G HN 0.525 nan 8.290 nan 0.000 0.535 24 Y N 1.291 120.920 120.300 -1.118 0.000 2.181 24 Y HA -0.064 4.486 4.550 0.000 0.000 0.288 24 Y C 2.769 178.412 175.900 -0.427 0.000 1.146 24 Y CA 2.150 59.737 58.100 -0.854 0.000 1.164 24 Y CB -0.100 37.807 38.460 -0.921 0.000 0.982 24 Y HN 0.176 nan 8.280 nan 0.000 0.515 25 K N 0.000 120.126 120.400 -0.457 0.000 2.097 25 K HA -0.162 4.158 4.320 0.000 0.000 0.206 25 K C 1.919 178.298 176.600 -0.368 0.000 1.049 25 K CA 1.632 57.702 56.287 -0.361 0.000 0.933 25 K CB -0.280 32.088 32.500 -0.219 0.000 0.717 25 K HN 0.414 nan 8.250 nan 0.000 0.442 26 L N -0.408 120.597 121.223 -0.363 0.000 2.109 26 L HA -0.147 4.193 4.340 0.000 0.000 0.207 26 L C 2.536 179.251 176.870 -0.258 0.000 1.086 26 L CA 1.162 55.855 54.840 -0.245 0.000 0.760 26 L CB -0.613 41.342 42.059 -0.174 0.000 0.910 26 L HN 0.351 nan 8.230 nan 0.000 0.437 27 H N 0.587 119.439 119.070 -0.364 0.000 2.319 27 H HA -0.227 4.329 4.556 0.000 0.000 0.299 27 H C 2.162 177.242 175.328 -0.412 0.000 1.092 27 H CA 2.085 57.896 56.048 -0.395 0.000 1.302 27 H CB 0.064 29.515 29.762 -0.518 0.000 1.373 27 H HN 0.261 nan 8.280 nan 0.000 0.497 28 E N -0.641 119.020 120.200 -0.899 0.000 2.153 28 E HA -0.156 4.194 4.350 0.000 0.000 0.194 28 E C 0.918 177.263 176.600 -0.425 0.000 0.988 28 E CA 1.298 57.282 56.400 -0.694 0.000 0.811 28 E CB 0.085 29.405 29.700 -0.632 0.000 0.746 28 E HN 0.561 nan 8.360 nan 0.000 0.466 29 D N -1.226 118.966 120.400 -0.347 0.000 2.354 29 D HA 0.070 4.710 4.640 0.000 0.000 0.209 29 D C 0.857 177.047 176.300 -0.184 0.000 1.015 29 D CA 0.885 54.755 54.000 -0.216 0.000 0.867 29 D CB 0.617 41.318 40.800 -0.166 0.000 0.933 29 D HN 0.316 nan 8.370 nan 0.000 0.520 30 G N 1.365 110.025 108.800 -0.233 0.000 2.198 30 G HA2 -0.287 3.673 3.960 0.000 0.000 0.257 30 G HA3 -0.287 3.673 3.960 0.000 0.000 0.257 30 G C -0.052 174.812 174.900 -0.061 0.000 1.042 30 G CA 0.041 45.053 45.100 -0.146 0.000 0.791 30 G HN 0.335 nan 8.290 nan 0.000 0.502 31 E N -0.083 120.084 120.200 -0.055 0.000 2.207 31 E HA 0.704 5.054 4.350 0.000 0.000 0.270 31 E C 0.320 176.964 176.600 0.072 0.000 0.927 31 E CA -0.165 56.239 56.400 0.007 0.000 0.799 31 E CB 1.634 31.327 29.700 -0.010 0.000 1.172 31 E HN 0.392 nan 8.360 nan 0.000 0.404 32 T N -1.812 112.815 114.554 0.122 0.000 2.906 32 T HA 0.716 5.066 4.350 0.000 0.000 0.295 32 T C -0.424 174.415 174.700 0.232 0.000 1.075 32 T CA -0.904 61.325 62.100 0.216 0.000 1.005 32 T CB 1.294 70.288 68.868 0.210 0.000 1.136 32 T HN 0.299 nan 8.240 nan 0.000 0.498 33 V N -2.268 117.855 119.914 0.348 0.000 2.962 33 V HA 1.006 5.126 4.120 0.000 0.000 0.313 33 V C 0.322 176.636 176.094 0.368 0.000 1.099 33 V CA -0.091 62.379 62.300 0.283 0.000 0.971 33 V CB 0.726 32.681 31.823 0.220 0.000 1.028 33 V HN 2.137 nan 8.190 nan 0.000 0.430 34 G N 2.100 111.050 108.800 0.250 0.000 2.730 34 G HA2 -0.061 3.899 3.960 0.000 0.000 0.686 34 G HA3 -0.061 3.899 3.960 0.000 0.000 0.686 34 G C 0.324 175.354 174.900 0.218 0.000 1.343 34 G CA -0.037 45.251 45.100 0.313 0.000 0.826 34 G HN 1.511 nan 8.290 nan 0.000 0.582 35 S N 0.384 116.196 115.700 0.186 0.000 2.399 35 S HA -0.107 4.363 4.470 0.000 0.000 0.231 35 S C 1.814 176.445 174.600 0.052 0.000 1.022 35 S CA 1.595 59.860 58.200 0.109 0.000 0.983 35 S CB -0.169 63.094 63.200 0.105 0.000 0.803 35 S HN 0.670 nan 8.310 nan 0.000 0.480 36 N N 1.137 119.844 118.700 0.012 0.000 2.276 36 N HA 0.177 4.917 4.740 0.000 0.000 0.212 36 N C -0.439 174.881 175.510 -0.317 0.000 1.127 36 N CA 0.061 52.992 53.050 -0.198 0.000 0.834 36 N CB 0.302 38.654 38.487 -0.225 0.000 1.014 36 N HN 0.036 nan 8.380 nan 0.000 0.491 37 S N 1.083 116.730 115.700 -0.089 0.000 3.436 37 S HA -0.215 4.255 4.470 0.000 0.000 0.393 37 S C -0.557 174.141 174.600 0.162 0.000 0.914 37 S CA 0.365 58.608 58.200 0.071 0.000 1.317 37 S CB -1.586 61.655 63.200 0.068 0.000 0.920 37 S HN 0.337 nan 8.310 nan 0.000 0.564 38 Y N 1.591 122.132 120.300 0.402 0.000 2.299 38 Y HA 0.418 4.968 4.550 0.000 0.000 0.326 38 Y C -1.646 174.618 175.900 0.606 0.000 1.164 38 Y CA -2.183 56.182 58.100 0.442 0.000 1.234 38 Y CB 0.484 39.124 38.460 0.299 0.000 1.219 38 Y HN 0.166 nan 8.280 nan 0.000 0.497 39 P HA 0.096 nan 4.420 nan 0.000 0.282 39 P C -0.954 176.646 177.300 0.501 0.000 1.262 39 P CA 0.132 63.612 63.100 0.633 0.000 0.773 39 P CB 0.653 32.671 31.700 0.530 0.000 0.879 40 H N 0.776 120.106 119.070 0.433 0.000 2.797 40 H HA 0.534 5.090 4.556 0.000 0.000 0.362 40 H C -0.610 174.839 175.328 0.201 0.000 1.183 40 H CA -1.354 54.871 56.048 0.294 0.000 1.197 40 H CB 1.101 30.930 29.762 0.111 0.000 1.835 40 H HN 0.106 nan 8.280 nan 0.000 0.567 41 K N 0.975 121.508 120.400 0.222 0.000 2.451 41 K HA 0.008 4.329 4.320 0.000 0.000 0.280 41 K C -1.343 175.264 176.600 0.012 0.000 1.020 41 K CA 0.115 56.276 56.287 -0.210 0.000 1.008 41 K CB 0.019 32.412 32.500 -0.178 0.000 0.917 41 K HN 0.420 nan 8.250 nan 0.000 0.478 42 Y N 3.215 123.363 120.300 -0.255 0.000 2.342 42 Y HA 0.217 4.767 4.550 0.000 0.000 0.338 42 Y C 0.065 175.875 175.900 -0.151 0.000 0.965 42 Y CA -0.399 57.611 58.100 -0.150 0.000 1.159 42 Y CB 0.748 39.112 38.460 -0.160 0.000 1.157 42 Y HN 0.730 nan 8.280 nan 0.000 0.486 43 N N 3.828 122.081 118.700 -0.745 0.000 2.461 43 N HA -0.087 4.653 4.740 0.000 0.000 0.188 43 N C -0.154 174.958 175.510 -0.663 0.000 1.134 43 N CA 0.253 52.881 53.050 -0.703 0.000 0.878 43 N CB -0.042 37.886 38.487 -0.931 0.000 0.972 43 N HN 0.637 nan 8.380 nan 0.000 0.456 44 N N -0.046 118.106 118.700 -0.914 0.000 2.738 44 N HA -0.213 4.527 4.740 0.000 0.000 0.249 44 N C -0.353 174.980 175.510 -0.295 0.000 1.047 44 N CA 0.230 52.998 53.050 -0.470 0.000 0.707 44 N CB -1.405 37.098 38.487 0.026 0.000 0.937 44 N HN 0.311 nan 8.380 nan 0.000 0.545 45 Y N -0.152 119.969 120.300 -0.299 0.000 2.403 45 Y HA -0.087 4.463 4.550 0.000 0.000 0.291 45 Y C 1.963 177.743 175.900 -0.201 0.000 1.143 45 Y CA 1.228 59.217 58.100 -0.184 0.000 1.257 45 Y CB -0.047 38.339 38.460 -0.123 0.000 0.984 45 Y HN 0.295 nan 8.280 nan 0.000 0.550 46 E N -0.898 119.219 120.200 -0.137 0.000 2.358 46 E HA 0.132 4.482 4.350 0.000 0.000 0.195 46 E C 1.782 178.054 176.600 -0.546 0.000 1.010 46 E CA 0.722 56.869 56.400 -0.420 0.000 0.856 46 E CB -0.328 28.856 29.700 -0.860 0.000 0.795 46 E HN 0.354 nan 8.360 nan 0.000 0.504 47 G N 0.725 109.287 108.800 -0.397 0.000 2.225 47 G HA2 -0.288 3.672 3.960 0.000 0.000 0.264 47 G HA3 -0.288 3.672 3.960 0.000 0.000 0.264 47 G C -0.314 174.365 174.900 -0.369 0.000 1.060 47 G CA -0.193 44.730 45.100 -0.295 0.000 0.833 47 G HN 0.131 nan 8.290 nan 0.000 0.498 48 F N 0.495 120.200 119.950 -0.408 0.000 2.518 48 F HA 0.321 4.848 4.527 0.000 0.000 0.359 48 F C 0.890 176.273 175.800 -0.695 0.000 1.118 48 F CA -0.659 56.936 58.000 -0.675 0.000 1.287 48 F CB 0.667 38.885 39.000 -1.302 0.000 1.132 48 F HN -0.001 nan 8.300 nan 0.000 0.587 49 D N 3.678 123.967 120.400 -0.184 0.000 2.741 49 D HA 0.112 4.752 4.640 0.000 0.000 0.233 49 D C -0.344 175.981 176.300 0.042 0.000 1.160 49 D CA -0.096 53.870 54.000 -0.058 0.000 1.003 49 D CB -0.670 40.135 40.800 0.007 0.000 1.064 49 D HN 0.030 nan 8.370 nan 0.000 0.503 50 F N 1.078 121.061 119.950 0.054 0.000 2.529 50 F HA 0.005 4.533 4.527 0.000 0.000 0.365 50 F C 2.158 178.003 175.800 0.074 0.000 1.102 50 F CA -0.747 57.253 58.000 0.000 0.000 1.271 50 F CB 0.591 39.493 39.000 -0.163 0.000 1.120 50 F HN 0.046 nan 8.300 nan 0.000 0.579 51 S N 0.764 116.629 115.700 0.274 0.000 2.527 51 S HA 0.134 4.604 4.470 0.000 0.000 0.222 51 S C 0.301 175.001 174.600 0.165 0.000 0.985 51 S CA 0.349 58.655 58.200 0.176 0.000 0.921 51 S CB -0.796 62.478 63.200 0.123 0.000 0.772 51 S HN 0.425 nan 8.310 nan 0.000 0.529 52 V N 0.227 120.265 119.914 0.207 0.000 2.881 52 V HA 0.851 4.971 4.120 0.000 0.000 0.316 52 V C 0.085 176.352 176.094 0.288 0.000 1.070 52 V CA -0.625 61.787 62.300 0.187 0.000 0.976 52 V CB 1.421 33.320 31.823 0.127 0.000 1.038 52 V HN 0.385 nan 8.190 nan 0.000 0.446 53 S N 1.868 117.660 115.700 0.153 0.000 2.646 53 S HA 0.574 5.044 4.470 0.000 0.000 0.276 53 S C 0.392 174.852 174.600 -0.234 0.000 1.222 53 S CA 0.140 58.374 58.200 0.056 0.000 1.014 53 S CB 1.226 64.438 63.200 0.020 0.000 0.991 53 S HN 2.058 nan 8.310 nan 0.000 0.533 54 S N 1.573 116.940 115.700 -0.554 0.000 2.589 54 S HA 0.351 4.821 4.470 0.000 0.000 0.265 54 S C -2.365 171.996 174.600 -0.400 0.000 1.342 54 S CA -0.934 56.708 58.200 -0.930 0.000 1.005 54 S CB -0.711 62.043 63.200 -0.742 0.000 0.909 54 S HN 0.787 nan 8.310 nan 0.000 0.555 55 P HA 0.201 nan 4.420 nan 0.000 0.271 55 P C -1.277 175.705 177.300 -0.530 0.000 1.226 55 P CA -0.069 62.782 63.100 -0.416 0.000 0.765 55 P CB -0.069 31.511 31.700 -0.200 0.000 0.835 56 Y N 2.251 122.341 120.300 -0.350 0.000 2.352 56 Y HA 0.435 4.985 4.550 0.000 0.000 0.326 56 Y C 0.259 175.697 175.900 -0.771 0.000 1.166 56 Y CA -0.157 57.721 58.100 -0.370 0.000 1.182 56 Y CB 1.077 39.478 38.460 -0.098 0.000 1.216 56 Y HN 0.315 nan 8.280 nan 0.000 0.474 57 Y N 0.025 120.114 120.300 -0.352 0.000 2.406 57 Y HA 0.331 4.881 4.550 0.000 0.000 0.340 57 Y C -0.380 175.165 175.900 -0.591 0.000 0.975 57 Y CA -1.524 56.266 58.100 -0.517 0.000 1.056 57 Y CB 1.771 39.701 38.460 -0.884 0.000 1.210 57 Y HN 0.559 nan 8.280 nan 0.000 0.448 58 E N 3.129 123.220 120.200 -0.181 0.000 2.231 58 E HA 0.325 4.675 4.350 0.000 0.000 0.277 58 E C -1.306 175.346 176.600 0.087 0.000 0.999 58 E CA -0.771 55.508 56.400 -0.203 0.000 0.827 58 E CB 2.309 31.858 29.700 -0.252 0.000 1.101 58 E HN 0.695 nan 8.360 nan 0.000 0.393 59 W N 3.782 124.977 121.300 -0.175 0.000 3.097 59 W HA 0.342 5.002 4.660 0.000 0.000 0.335 59 W C -3.061 173.251 176.519 -0.345 0.000 1.114 59 W CA -2.500 54.765 57.345 -0.132 0.000 1.231 59 W CB 2.243 31.818 29.460 0.191 0.000 1.388 59 W HN 0.434 nan 8.180 nan 0.000 0.485 60 P HA 0.224 nan 4.420 nan 0.000 0.276 60 P C -0.663 176.158 177.300 -0.799 0.000 1.230 60 P CA 0.219 62.681 63.100 -1.063 0.000 0.776 60 P CB 1.330 32.099 31.700 -1.552 0.000 0.888 61 I N 3.768 124.050 120.570 -0.480 0.000 2.404 61 I HA 0.336 4.506 4.170 0.000 0.000 0.293 61 I C -1.114 174.860 176.117 -0.239 0.000 0.992 61 I CA -0.970 60.112 61.300 -0.364 0.000 1.149 61 I CB 0.744 38.420 38.000 -0.540 0.000 1.315 61 I HN 0.095 nan 8.210 nan 0.000 0.446 62 L N 6.712 127.882 121.223 -0.088 0.000 2.295 62 L HA 0.369 4.709 4.340 0.000 0.000 0.285 62 L C 1.442 178.446 176.870 0.224 0.000 1.035 62 L CA -0.519 54.356 54.840 0.058 0.000 0.806 62 L CB 1.855 43.943 42.059 0.049 0.000 1.214 62 L HN 0.735 nan 8.230 nan 0.000 0.426 63 S N -0.093 115.751 115.700 0.240 0.000 2.420 63 S HA -0.217 4.253 4.470 0.000 0.000 0.237 63 S C 1.861 176.527 174.600 0.109 0.000 1.023 63 S CA 1.319 59.629 58.200 0.184 0.000 0.991 63 S CB -0.425 62.811 63.200 0.060 0.000 0.792 63 S HN 0.835 nan 8.310 nan 0.000 0.488 64 S N 1.117 116.874 115.700 0.094 0.000 2.474 64 S HA 0.275 4.745 4.470 0.000 0.000 0.235 64 S C 1.823 176.468 174.600 0.075 0.000 0.997 64 S CA 0.937 59.176 58.200 0.065 0.000 0.949 64 S CB -0.865 62.365 63.200 0.051 0.000 0.766 64 S HN 1.435 nan 8.310 nan 0.000 0.517 65 G N 0.625 109.492 108.800 0.111 0.000 2.195 65 G HA2 -0.196 3.764 3.960 0.000 0.000 0.246 65 G HA3 -0.196 3.764 3.960 0.000 0.000 0.246 65 G C -0.320 174.630 174.900 0.084 0.000 0.984 65 G CA 0.099 45.263 45.100 0.108 0.000 0.633 65 G HN 0.560 nan 8.290 nan 0.000 0.525 66 D N 0.477 120.920 120.400 0.071 0.000 2.372 66 D HA 0.421 5.061 4.640 0.000 0.000 0.243 66 D C 0.853 177.198 176.300 0.076 0.000 1.121 66 D CA -0.081 53.956 54.000 0.061 0.000 0.898 66 D CB 1.753 42.580 40.800 0.045 0.000 1.202 66 D HN 0.116 nan 8.370 nan 0.000 0.428 67 V N 2.617 122.585 119.914 0.090 0.000 2.614 67 V HA -0.075 4.045 4.120 0.000 0.000 0.291 67 V C 0.166 176.335 176.094 0.125 0.000 1.049 67 V CA -0.412 61.980 62.300 0.154 0.000 1.038 67 V CB 0.391 32.319 31.823 0.175 0.000 0.980 67 V HN 0.389 nan 8.190 nan 0.000 0.481 68 Y N 4.405 124.675 120.300 -0.049 0.000 2.712 68 Y HA 0.133 4.683 4.550 0.000 0.000 0.333 68 Y C 1.265 177.156 175.900 -0.015 0.000 1.225 68 Y CA 0.709 58.679 58.100 -0.217 0.000 1.499 68 Y CB 0.967 38.980 38.460 -0.745 0.000 1.288 68 Y HN 0.713 nan 8.280 nan 0.000 0.575 69 S N 2.808 118.044 115.700 -0.774 0.000 2.900 69 S HA 0.599 5.069 4.470 0.000 0.000 0.253 69 S C 0.229 174.525 174.600 -0.506 0.000 1.029 69 S CA -0.044 57.895 58.200 -0.435 0.000 1.096 69 S CB -0.177 62.917 63.200 -0.177 0.000 1.067 69 S HN 1.572 nan 8.310 nan 0.000 0.610 70 G N -0.592 107.611 108.800 -0.994 0.000 2.459 70 G HA2 0.481 4.441 3.960 0.000 0.000 0.685 70 G HA3 0.481 4.441 3.960 0.000 0.000 0.685 70 G C 0.007 174.742 174.900 -0.276 0.000 1.303 70 G CA -0.244 44.635 45.100 -0.368 0.000 0.907 70 G HN 1.976 nan 8.290 nan 0.000 0.632 71 G N -1.166 107.648 108.800 0.024 0.000 2.498 71 G HA2 0.388 4.348 3.960 0.000 0.000 0.651 71 G HA3 0.388 4.348 3.960 0.000 0.000 0.651 71 G C 0.103 175.154 174.900 0.251 0.000 1.284 71 G CA 0.414 45.550 45.100 0.060 0.000 0.950 71 G HN 2.048 nan 8.290 nan 0.000 0.511 72 S N 2.558 118.371 115.700 0.188 0.000 2.465 72 S HA 0.420 4.890 4.470 0.000 0.000 0.280 72 S C -0.195 174.524 174.600 0.199 0.000 1.232 72 S CA -0.034 58.270 58.200 0.174 0.000 1.066 72 S CB 1.445 64.702 63.200 0.096 0.000 0.929 72 S HN 0.654 nan 8.310 nan 0.000 0.494 73 P HA 0.062 nan 4.420 nan 0.000 0.221 73 P C 0.910 178.075 177.300 -0.224 0.000 1.150 73 P CA 0.932 63.871 63.100 -0.269 0.000 0.800 73 P CB -0.166 31.308 31.700 -0.377 0.000 0.787 74 G N 0.130 108.885 108.800 -0.075 0.000 2.642 74 G HA2 -0.115 3.845 3.960 0.000 0.000 0.231 74 G HA3 -0.115 3.845 3.960 0.000 0.000 0.231 74 G C 0.832 175.705 174.900 -0.045 0.000 1.338 74 G CA 0.113 45.188 45.100 -0.042 0.000 0.883 74 G HN 0.419 nan 8.290 nan 0.000 0.570 75 A N -1.059 121.754 122.820 -0.012 0.000 2.115 75 A HA 0.445 4.765 4.320 0.000 0.000 0.211 75 A C 0.682 178.304 177.584 0.064 0.000 1.169 75 A CA 1.597 53.643 52.037 0.015 0.000 0.787 75 A CB 0.126 19.142 19.000 0.027 0.000 0.858 75 A HN 0.642 nan 8.150 nan 0.000 0.474 76 D N 0.855 121.272 120.400 0.027 0.000 2.177 76 D HA 0.530 5.170 4.640 0.000 0.000 0.247 76 D C -0.236 175.989 176.300 -0.124 0.000 1.063 76 D CA -0.061 53.947 54.000 0.014 0.000 0.867 76 D CB 1.049 41.889 40.800 0.067 0.000 1.168 76 D HN 0.043 nan 8.370 nan 0.000 0.445 77 R N 0.538 120.955 120.500 -0.139 0.000 2.686 77 R HA 0.475 4.815 4.340 0.000 0.000 0.283 77 R C -0.677 175.434 176.300 -0.315 0.000 0.978 77 R CA -1.009 54.932 56.100 -0.266 0.000 0.897 77 R CB 1.824 31.936 30.300 -0.312 0.000 1.192 77 R HN 0.327 nan 8.270 nan 0.000 0.457 78 V N -0.544 119.221 119.914 -0.247 0.000 2.439 78 V HA 0.586 4.706 4.120 0.000 0.000 0.282 78 V C 0.082 176.051 176.094 -0.209 0.000 1.039 78 V CA -0.787 61.385 62.300 -0.213 0.000 0.913 78 V CB 1.682 33.457 31.823 -0.080 0.000 0.983 78 V HN 0.347 nan 8.190 nan 0.000 0.460 79 V N 7.035 126.722 119.914 -0.379 0.000 2.347 79 V HA 0.625 4.745 4.120 0.000 0.000 0.280 79 V C -0.113 175.761 176.094 -0.367 0.000 1.021 79 V CA -0.238 61.737 62.300 -0.541 0.000 0.847 79 V CB 0.442 31.724 31.823 -0.900 0.000 0.990 79 V HN 0.955 nan 8.190 nan 0.000 0.444 80 F N 3.167 123.041 119.950 -0.127 0.000 2.654 80 F HA 0.884 5.411 4.527 0.000 0.000 0.334 80 F C -0.247 175.635 175.800 0.135 0.000 1.078 80 F CA -1.189 56.788 58.000 -0.039 0.000 0.986 80 F CB 1.328 40.315 39.000 -0.022 0.000 1.362 80 F HN 0.461 nan 8.300 nan 0.000 0.498 81 N N -0.984 117.911 118.700 0.324 0.000 2.592 81 N HA 0.239 4.979 4.740 0.000 0.000 0.292 81 N C -0.100 175.672 175.510 0.437 0.000 1.260 81 N CA -0.665 52.549 53.050 0.274 0.000 0.910 81 N CB 0.755 39.316 38.487 0.124 0.000 1.257 81 N HN 0.821 nan 8.380 nan 0.000 0.569 82 E N -0.853 119.548 120.200 0.335 0.000 2.409 82 E HA -0.011 4.340 4.350 0.000 0.000 0.198 82 E C 0.123 176.896 176.600 0.288 0.000 1.024 82 E CA 0.503 57.131 56.400 0.381 0.000 0.861 82 E CB -0.284 29.594 29.700 0.297 0.000 0.788 82 E HN 0.563 nan 8.360 nan 0.000 0.521 83 N N 0.862 119.643 118.700 0.134 0.000 2.322 83 N HA -0.002 4.739 4.740 0.000 0.000 0.194 83 N C -0.153 175.253 175.510 -0.173 0.000 1.126 83 N CA -0.127 52.926 53.050 0.005 0.000 0.845 83 N CB 0.093 38.584 38.487 0.006 0.000 0.976 83 N HN 0.150 nan 8.380 nan 0.000 0.475 84 N N 0.958 119.479 118.700 -0.299 0.000 2.754 84 N HA -0.163 4.577 4.740 0.000 0.000 0.248 84 N C -1.224 174.129 175.510 -0.261 0.000 1.093 84 N CA 0.129 52.805 53.050 -0.624 0.000 0.699 84 N CB -0.270 37.451 38.487 -1.276 0.000 1.016 84 N HN 0.219 nan 8.380 nan 0.000 0.552 85 Q N 0.940 120.700 119.800 -0.066 0.000 2.309 85 Q HA 0.347 4.687 4.340 0.000 0.000 0.264 85 Q C -0.167 175.845 176.000 0.019 0.000 1.008 85 Q CA -0.689 55.094 55.803 -0.033 0.000 0.853 85 Q CB 1.970 30.701 28.738 -0.011 0.000 1.314 85 Q HN 0.362 nan 8.270 nan 0.000 0.448 86 L N 1.559 122.768 121.223 -0.024 0.000 2.410 86 L HA 0.265 4.605 4.340 0.000 0.000 0.273 86 L C 0.651 177.437 176.870 -0.140 0.000 1.144 86 L CA 0.544 55.346 54.840 -0.063 0.000 0.863 86 L CB 0.668 42.678 42.059 -0.082 0.000 1.140 86 L HN 0.804 nan 8.230 nan 0.000 0.463 87 A N 3.742 126.369 122.820 -0.323 0.000 1.887 87 A HA 0.653 4.973 4.320 0.000 0.000 0.212 87 A C 0.927 178.130 177.584 -0.635 0.000 1.198 87 A CA 0.867 52.493 52.037 -0.684 0.000 0.628 87 A CB -0.497 17.618 19.000 -1.476 0.000 0.847 87 A HN 1.012 nan 8.150 nan 0.000 0.449 88 G N -2.596 105.864 108.800 -0.566 0.000 2.328 88 G HA2 0.449 4.409 3.960 0.000 0.000 0.295 88 G HA3 0.449 4.409 3.960 0.000 0.000 0.295 88 G C -1.845 172.799 174.900 -0.425 0.000 1.413 88 G CA -0.069 44.827 45.100 -0.341 0.000 0.817 88 G HN 0.540 nan 8.290 nan 0.000 0.546 89 V N 1.366 121.048 119.914 -0.386 0.000 2.378 89 V HA 0.660 4.780 4.120 0.000 0.000 0.288 89 V C 0.408 176.344 176.094 -0.264 0.000 1.016 89 V CA -0.497 61.560 62.300 -0.405 0.000 0.840 89 V CB 0.714 32.172 31.823 -0.608 0.000 0.994 89 V HN 0.870 nan 8.190 nan 0.000 0.431 90 I N 1.691 122.095 120.570 -0.277 0.000 3.170 90 I HA 0.973 5.143 4.170 0.000 0.000 0.312 90 I C -0.377 175.782 176.117 0.071 0.000 1.085 90 I CA -0.549 60.650 61.300 -0.168 0.000 0.999 90 I CB 2.662 40.449 38.000 -0.355 0.000 1.233 90 I HN 0.522 nan 8.210 nan 0.000 0.467 91 T N 0.249 114.980 114.554 0.295 0.000 2.889 91 T HA 0.299 4.649 4.350 0.000 0.000 0.315 91 T C -0.247 174.633 174.700 0.299 0.000 1.291 91 T CA -0.447 61.836 62.100 0.306 0.000 1.028 91 T CB 2.086 71.057 68.868 0.171 0.000 1.235 91 T HN 0.817 nan 8.240 nan 0.000 0.491 92 Q N 0.887 120.744 119.800 0.096 0.000 2.425 92 Q HA 0.130 4.470 4.340 0.000 0.000 0.204 92 Q C 0.192 176.181 176.000 -0.018 0.000 0.933 92 Q CA 0.297 56.037 55.803 -0.104 0.000 0.939 92 Q CB 0.258 28.845 28.738 -0.252 0.000 1.044 92 Q HN 0.568 nan 8.270 nan 0.000 0.513 93 T N 0.904 115.480 114.554 0.037 0.000 2.769 93 T HA 0.260 4.610 4.350 0.000 0.000 0.293 93 T C 0.961 175.690 174.700 0.049 0.000 0.931 93 T CA 0.738 62.861 62.100 0.038 0.000 1.139 93 T CB 0.724 69.620 68.868 0.048 0.000 0.881 93 T HN 0.564 nan 8.240 nan 0.000 0.532 94 G N 2.179 110.998 108.800 0.032 0.000 2.136 94 G HA2 0.001 3.961 3.960 0.000 0.000 0.242 94 G HA3 0.001 3.961 3.960 0.000 0.000 0.242 94 G C 0.106 175.030 174.900 0.040 0.000 0.989 94 G CA -0.150 44.971 45.100 0.036 0.000 0.682 94 G HN 1.139 nan 8.290 nan 0.000 0.522 95 A N -0.420 122.418 122.820 0.030 0.000 2.356 95 A HA 0.959 5.279 4.320 0.000 0.000 0.323 95 A C 0.437 178.021 177.584 -0.001 0.000 1.119 95 A CA 0.617 52.672 52.037 0.029 0.000 0.790 95 A CB 1.425 20.450 19.000 0.041 0.000 1.273 95 A HN 1.852 nan 8.150 nan 0.000 0.452 96 S N 0.554 116.253 115.700 -0.001 0.000 2.713 96 S HA 0.749 5.219 4.470 0.000 0.000 0.283 96 S C 1.000 175.585 174.600 -0.025 0.000 1.161 96 S CA 0.306 58.498 58.200 -0.013 0.000 0.999 96 S CB 0.793 63.989 63.200 -0.007 0.000 1.039 96 S HN 2.682 nan 8.310 nan 0.000 0.548 97 G N 2.039 110.822 108.800 -0.028 0.000 2.660 97 G HA2 -0.332 3.628 3.960 0.000 0.000 0.321 97 G HA3 -0.332 3.628 3.960 0.000 0.000 0.321 97 G C 0.316 175.186 174.900 -0.051 0.000 1.246 97 G CA 0.535 45.616 45.100 -0.031 0.000 1.000 97 G HN 0.817 nan 8.290 nan 0.000 0.550 98 N N 2.436 121.111 118.700 -0.042 0.000 2.273 98 N HA 0.111 4.851 4.740 0.000 0.000 0.231 98 N C 0.003 175.459 175.510 -0.091 0.000 1.134 98 N CA -0.059 52.952 53.050 -0.065 0.000 0.856 98 N CB -0.089 38.403 38.487 0.009 0.000 1.068 98 N HN 0.430 nan 8.380 nan 0.000 0.510 99 N N 0.360 119.019 118.700 -0.068 0.000 2.483 99 N HA 0.266 5.006 4.740 0.000 0.000 0.269 99 N C -0.445 175.047 175.510 -0.029 0.000 1.209 99 N CA 0.217 53.286 53.050 0.031 0.000 0.969 99 N CB 0.650 39.173 38.487 0.061 0.000 1.173 99 N HN -0.055 nan 8.380 nan 0.000 0.475 100 F N -0.510 119.569 119.950 0.214 0.000 2.522 100 F HA 0.495 5.022 4.527 0.000 0.000 0.324 100 F C 0.508 176.528 175.800 0.368 0.000 1.077 100 F CA -1.027 57.148 58.000 0.291 0.000 0.944 100 F CB 1.506 40.754 39.000 0.413 0.000 1.175 100 F HN 0.141 nan 8.300 nan 0.000 0.468 101 V N -1.215 119.019 119.914 0.534 0.000 3.019 101 V HA 0.595 4.715 4.120 0.000 0.000 0.317 101 V C -0.591 175.711 176.094 0.346 0.000 1.094 101 V CA -0.996 61.574 62.300 0.450 0.000 1.000 101 V CB 1.766 33.739 31.823 0.250 0.000 1.060 101 V HN 0.799 nan 8.190 nan 0.000 0.443 102 E N 0.533 120.872 120.200 0.231 0.000 2.331 102 E HA 0.376 4.726 4.350 0.000 0.000 0.272 102 E C -0.836 175.792 176.600 0.047 0.000 1.036 102 E CA -0.544 55.829 56.400 -0.044 0.000 0.864 102 E CB 1.155 30.814 29.700 -0.069 0.000 1.035 102 E HN 0.918 nan 8.360 nan 0.000 0.408 103 c N 3.084 121.705 118.600 0.036 0.000 2.536 103 c HA 0.256 4.826 4.570 0.000 0.000 0.396 103 c C 1.047 175.215 174.090 0.130 0.000 1.279 103 c CA -0.617 55.782 56.329 0.116 0.000 2.148 103 c CB -0.074 42.542 42.510 0.177 0.000 2.584 103 c HN 0.775 nan 8.230 nan 0.000 0.579 104 T N 0.000 114.617 114.554 0.105 0.000 3.816 104 T HA 0.000 4.350 4.350 0.000 0.000 0.228 104 T CA 0.000 62.134 62.100 0.056 0.000 1.349 104 T CB 0.000 68.890 68.868 0.037 0.000 0.612 104 T HN 0.000 nan 8.240 nan 0.000 0.658