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 7gsp_1_A DATA FIRST_RESID 1 DATA SEQUENCE AcDYTcGSNc 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 0.000 177.580 177.584 -0.006 0.000 1.274 1 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 1 A CB 0.000 18.989 19.000 -0.018 0.000 0.831 2 c N 2.558 121.148 118.600 -0.016 0.000 2.459 2 c HA 0.255 4.825 4.570 0.001 0.000 0.358 2 c C 1.254 175.324 174.090 -0.033 0.000 1.162 2 c CA -0.256 56.069 56.329 -0.008 0.000 1.559 2 c CB -1.547 40.953 42.510 -0.016 0.000 2.132 2 c HN 0.810 nan 8.230 nan 0.000 0.536 3 D N 0.656 121.041 120.400 -0.025 0.000 2.183 3 D HA -0.032 4.608 4.640 0.001 0.000 0.203 3 D C -0.032 176.005 176.300 -0.439 0.000 0.969 3 D CA 1.584 55.462 54.000 -0.203 0.000 0.842 3 D CB 0.221 40.934 40.800 -0.146 0.000 0.957 3 D HN 0.644 nan 8.370 nan 0.000 0.484 4 Y N -0.825 119.515 120.300 0.066 0.000 2.457 4 Y HA 0.331 4.881 4.550 0.001 0.000 0.343 4 Y C -0.205 175.749 175.900 0.090 0.000 0.994 4 Y CA -0.795 57.352 58.100 0.078 0.000 1.031 4 Y CB 2.316 40.840 38.460 0.107 0.000 1.246 4 Y HN -0.439 nan 8.280 nan 0.000 0.449 5 T N 2.622 117.294 114.554 0.196 0.000 2.833 5 T HA 0.340 4.690 4.350 0.001 0.000 0.297 5 T C -1.019 173.756 174.700 0.125 0.000 1.015 5 T CA -0.442 61.723 62.100 0.107 0.000 0.963 5 T CB -0.002 68.891 68.868 0.043 0.000 0.955 5 T HN 0.646 nan 8.240 nan 0.000 0.449 6 c N 4.152 122.833 118.600 0.135 0.000 2.206 6 c HA 0.744 5.314 4.570 0.001 0.000 0.324 6 c C 1.715 175.855 174.090 0.084 0.000 1.120 6 c CA -0.063 56.350 56.329 0.139 0.000 1.546 6 c CB -0.974 41.676 42.510 0.233 0.000 2.023 6 c HN 1.267 nan 8.230 nan 0.000 0.448 7 G N 4.270 113.111 108.800 0.068 0.000 2.601 7 G HA2 -0.317 3.643 3.960 0.001 0.000 0.306 7 G HA3 -0.317 3.643 3.960 0.001 0.000 0.306 7 G C 1.192 176.105 174.900 0.022 0.000 1.172 7 G CA 0.770 45.899 45.100 0.048 0.000 0.966 7 G HN 0.642 nan 8.290 nan 0.000 0.542 8 S N 1.564 117.267 115.700 0.005 0.000 2.497 8 S HA 0.183 4.653 4.470 0.001 0.000 0.218 8 S C 0.744 175.305 174.600 -0.064 0.000 1.023 8 S CA 0.189 58.376 58.200 -0.021 0.000 0.913 8 S CB 0.089 63.278 63.200 -0.018 0.000 0.800 8 S HN 0.639 nan 8.310 nan 0.000 0.505 9 N N 1.841 120.488 118.700 -0.088 0.000 2.492 9 N HA 0.158 4.898 4.740 0.001 0.000 0.262 9 N C -0.627 174.684 175.510 -0.333 0.000 1.202 9 N CA 0.054 52.954 53.050 -0.250 0.000 0.926 9 N CB 0.765 39.084 38.487 -0.279 0.000 1.078 9 N HN 0.252 nan 8.380 nan 0.000 0.454 10 c N 4.282 122.622 118.600 -0.433 0.000 2.322 10 c HA 0.622 5.192 4.570 0.001 0.000 0.324 10 c C -1.218 172.613 174.090 -0.432 0.000 1.284 10 c CA -0.612 55.543 56.329 -0.289 0.000 1.606 10 c CB -1.362 41.059 42.510 -0.149 0.000 2.251 10 c HN 0.605 nan 8.230 nan 0.000 0.502 11 Y N 3.551 123.900 120.300 0.081 0.000 2.462 11 Y HA 0.578 5.129 4.550 0.001 0.000 0.346 11 Y C 0.717 176.694 175.900 0.129 0.000 0.976 11 Y CA -0.399 57.758 58.100 0.096 0.000 1.044 11 Y CB 1.951 40.468 38.460 0.096 0.000 1.230 11 Y HN 0.788 nan 8.280 nan 0.000 0.455 12 S N -0.415 115.441 115.700 0.261 0.000 2.713 12 S HA 0.310 4.780 4.470 0.001 0.000 0.283 12 S C 0.771 175.502 174.600 0.219 0.000 1.161 12 S CA -0.417 57.890 58.200 0.178 0.000 0.999 12 S CB 1.468 64.732 63.200 0.107 0.000 1.039 12 S HN 0.610 nan 8.310 nan 0.000 0.548 13 S N 1.216 117.017 115.700 0.169 0.000 2.399 13 S HA -0.115 4.356 4.470 0.001 0.000 0.231 13 S C 2.199 176.859 174.600 0.100 0.000 1.022 13 S CA 1.421 59.725 58.200 0.173 0.000 0.983 13 S CB -0.736 62.531 63.200 0.112 0.000 0.803 13 S HN 0.903 nan 8.310 nan 0.000 0.480 14 S N 1.989 117.736 115.700 0.077 0.000 2.383 14 S HA -0.121 4.350 4.470 0.001 0.000 0.227 14 S C 1.346 175.978 174.600 0.052 0.000 1.026 14 S CA 1.021 59.251 58.200 0.050 0.000 0.981 14 S CB -0.474 62.752 63.200 0.043 0.000 0.818 14 S HN 0.339 nan 8.310 nan 0.000 0.472 15 D N 1.764 122.216 120.400 0.086 0.000 2.097 15 D HA -0.047 4.594 4.640 0.001 0.000 0.195 15 D C 2.183 178.489 176.300 0.010 0.000 0.989 15 D CA 1.171 55.223 54.000 0.087 0.000 0.827 15 D CB -0.587 40.334 40.800 0.200 0.000 0.966 15 D HN 0.324 nan 8.370 nan 0.000 0.456 16 V N 0.763 120.667 119.914 -0.017 0.000 2.343 16 V HA -0.210 3.910 4.120 0.001 0.000 0.247 16 V C 2.614 178.663 176.094 -0.074 0.000 1.051 16 V CA 1.831 64.060 62.300 -0.118 0.000 1.036 16 V CB -0.534 31.180 31.823 -0.182 0.000 0.654 16 V HN 0.193 nan 8.190 nan 0.000 0.451 17 S N -0.565 115.115 115.700 -0.034 0.000 2.382 17 S HA -0.223 4.247 4.470 0.001 0.000 0.228 17 S C 2.063 176.633 174.600 -0.050 0.000 1.027 17 S CA 2.348 60.521 58.200 -0.045 0.000 0.991 17 S CB -0.361 62.825 63.200 -0.023 0.000 0.823 17 S HN 0.685 nan 8.310 nan 0.000 0.469 18 T N 1.795 116.339 114.554 -0.017 0.000 2.777 18 T HA 0.092 4.443 4.350 0.001 0.000 0.266 18 T C 2.088 176.799 174.700 0.018 0.000 1.040 18 T CA 1.245 63.345 62.100 -0.001 0.000 1.141 18 T CB -0.645 68.240 68.868 0.028 0.000 0.868 18 T HN 0.530 nan 8.240 nan 0.000 0.444 19 A N 1.174 124.024 122.820 0.051 0.000 1.873 19 A HA -0.146 4.175 4.320 0.001 0.000 0.215 19 A C 2.274 179.893 177.584 0.058 0.000 1.186 19 A CA 1.752 53.905 52.037 0.193 0.000 0.616 19 A CB -0.749 18.346 19.000 0.158 0.000 0.823 19 A HN 0.532 nan 8.150 nan 0.000 0.442 20 Q N -0.538 119.221 119.800 -0.068 0.000 2.096 20 Q HA -0.170 4.170 4.340 0.001 0.000 0.204 20 Q C 2.207 177.948 176.000 -0.431 0.000 0.982 20 Q CA 1.681 57.331 55.803 -0.255 0.000 0.850 20 Q CB -0.340 28.277 28.738 -0.201 0.000 0.901 20 Q HN 0.612 nan 8.270 nan 0.000 0.422 21 A N 0.563 123.222 122.820 -0.269 0.000 1.933 21 A HA -0.125 4.195 4.320 0.001 0.000 0.218 21 A C 2.220 179.637 177.584 -0.278 0.000 1.175 21 A CA 1.695 53.593 52.037 -0.232 0.000 0.628 21 A CB -0.832 18.086 19.000 -0.138 0.000 0.814 21 A HN 0.554 nan 8.150 nan 0.000 0.444 22 A N -0.561 122.078 122.820 -0.301 0.000 1.873 22 A HA 0.191 4.512 4.320 0.001 0.000 0.215 22 A C 2.414 179.507 177.584 -0.817 0.000 1.186 22 A CA 1.793 53.613 52.037 -0.361 0.000 0.616 22 A CB -1.343 17.603 19.000 -0.090 0.000 0.823 22 A HN 0.687 nan 8.150 nan 0.000 0.442 23 G N -1.778 106.197 108.800 -1.375 0.000 2.418 23 G HA2 -0.257 3.704 3.960 0.001 0.000 0.217 23 G HA3 -0.257 3.704 3.960 0.001 0.000 0.217 23 G C 1.567 175.978 174.900 -0.816 0.000 1.158 23 G CA 1.249 45.370 45.100 -1.632 0.000 0.771 23 G HN 0.535 nan 8.290 nan 0.000 0.545 24 Y N 1.657 121.325 120.300 -1.052 0.000 2.145 24 Y HA -0.136 4.415 4.550 0.001 0.000 0.286 24 Y C 2.797 178.474 175.900 -0.373 0.000 1.145 24 Y CA 2.213 59.843 58.100 -0.783 0.000 1.148 24 Y CB -0.192 37.795 38.460 -0.789 0.000 0.981 24 Y HN 0.210 nan 8.280 nan 0.000 0.507 25 K N 0.366 120.547 120.400 -0.364 0.000 2.063 25 K HA -0.178 4.143 4.320 0.001 0.000 0.208 25 K C 1.953 178.362 176.600 -0.317 0.000 1.048 25 K CA 1.959 58.064 56.287 -0.302 0.000 0.928 25 K CB -0.612 31.772 32.500 -0.194 0.000 0.713 25 K HN 0.476 nan 8.250 nan 0.000 0.442 26 L N -0.297 120.737 121.223 -0.316 0.000 2.046 26 L HA -0.188 4.153 4.340 0.001 0.000 0.208 26 L C 2.568 179.322 176.870 -0.194 0.000 1.077 26 L CA 1.734 56.450 54.840 -0.206 0.000 0.747 26 L CB -0.691 41.271 42.059 -0.162 0.000 0.896 26 L HN 0.439 nan 8.230 nan 0.000 0.432 27 H N 0.282 119.153 119.070 -0.332 0.000 2.352 27 H HA -0.215 4.341 4.556 0.001 0.000 0.299 27 H C 2.165 177.264 175.328 -0.381 0.000 1.097 27 H CA 2.057 57.896 56.048 -0.349 0.000 1.311 27 H CB 0.055 29.553 29.762 -0.441 0.000 1.377 27 H HN 0.260 nan 8.280 nan 0.000 0.504 28 E N -0.523 119.259 120.200 -0.697 0.000 2.077 28 E HA -0.165 4.186 4.350 0.001 0.000 0.193 28 E C 1.244 177.614 176.600 -0.383 0.000 0.989 28 E CA 1.306 57.340 56.400 -0.610 0.000 0.800 28 E CB 0.044 29.423 29.700 -0.534 0.000 0.746 28 E HN 0.569 nan 8.360 nan 0.000 0.452 29 D N -1.139 119.088 120.400 -0.288 0.000 2.347 29 D HA 0.005 4.645 4.640 0.001 0.000 0.215 29 D C 0.863 177.070 176.300 -0.156 0.000 0.976 29 D CA 0.990 54.881 54.000 -0.182 0.000 0.884 29 D CB 0.369 41.088 40.800 -0.134 0.000 0.915 29 D HN 0.347 nan 8.370 nan 0.000 0.526 30 G N 1.279 109.962 108.800 -0.196 0.000 2.212 30 G HA2 -0.277 3.684 3.960 0.001 0.000 0.255 30 G HA3 -0.277 3.684 3.960 0.001 0.000 0.255 30 G C -0.106 174.766 174.900 -0.046 0.000 1.062 30 G CA 0.021 45.047 45.100 -0.124 0.000 0.815 30 G HN 0.349 nan 8.290 nan 0.000 0.497 31 E N -0.345 119.835 120.200 -0.033 0.000 2.244 31 E HA 0.759 5.110 4.350 0.001 0.000 0.266 31 E C 0.186 176.839 176.600 0.088 0.000 0.914 31 E CA -0.271 56.142 56.400 0.023 0.000 0.794 31 E CB 1.907 31.612 29.700 0.008 0.000 1.210 31 E HN 0.447 nan 8.360 nan 0.000 0.414 32 T N -2.039 112.595 114.554 0.134 0.000 2.903 32 T HA 0.701 5.051 4.350 0.001 0.000 0.299 32 T C -0.574 174.271 174.700 0.242 0.000 1.093 32 T CA -0.883 61.353 62.100 0.227 0.000 1.002 32 T CB 1.196 70.191 68.868 0.212 0.000 1.127 32 T HN 0.329 nan 8.240 nan 0.000 0.488 33 V N -2.003 118.129 119.914 0.363 0.000 3.040 33 V HA 1.023 5.144 4.120 0.001 0.000 0.312 33 V C 0.422 176.761 176.094 0.409 0.000 1.115 33 V CA -0.176 62.308 62.300 0.307 0.000 0.998 33 V CB 0.744 32.722 31.823 0.260 0.000 1.042 33 V HN 2.202 nan 8.190 nan 0.000 0.433 34 G N 2.129 111.097 108.800 0.280 0.000 2.712 34 G HA2 0.013 3.973 3.960 0.001 0.000 0.686 34 G HA3 0.013 3.973 3.960 0.001 0.000 0.686 34 G C 0.404 175.453 174.900 0.248 0.000 1.321 34 G CA 0.198 45.513 45.100 0.357 0.000 0.813 34 G HN 2.215 nan 8.290 nan 0.000 0.599 35 S N -0.217 115.607 115.700 0.206 0.000 2.447 35 S HA -0.064 4.407 4.470 0.001 0.000 0.233 35 S C 1.503 176.150 174.600 0.079 0.000 1.006 35 S CA 1.387 59.661 58.200 0.123 0.000 0.957 35 S CB 0.015 63.275 63.200 0.100 0.000 0.773 35 S HN 0.623 nan 8.310 nan 0.000 0.507 36 N N 1.401 120.145 118.700 0.073 0.000 2.322 36 N HA 0.204 4.944 4.740 0.001 0.000 0.194 36 N C -0.478 174.879 175.510 -0.256 0.000 1.126 36 N CA 0.175 53.145 53.050 -0.134 0.000 0.845 36 N CB -0.045 38.316 38.487 -0.210 0.000 0.976 36 N HN 0.260 nan 8.380 nan 0.000 0.475 37 S N 0.784 116.459 115.700 -0.041 0.000 3.527 37 S HA -0.219 4.251 4.470 0.001 0.000 0.409 37 S C -0.580 174.099 174.600 0.131 0.000 0.900 37 S CA 0.336 58.582 58.200 0.076 0.000 1.320 37 S CB -1.723 61.516 63.200 0.066 0.000 0.915 37 S HN 0.323 nan 8.310 nan 0.000 0.575 38 Y N 1.538 122.078 120.300 0.400 0.000 2.301 38 Y HA 0.462 5.013 4.550 0.001 0.000 0.325 38 Y C -1.568 174.677 175.900 0.574 0.000 1.203 38 Y CA -2.130 56.234 58.100 0.439 0.000 1.255 38 Y CB 0.563 39.199 38.460 0.294 0.000 1.232 38 Y HN 0.152 nan 8.280 nan 0.000 0.501 39 P HA 0.117 nan 4.420 nan 0.000 0.285 39 P C -1.110 176.446 177.300 0.426 0.000 1.259 39 P CA 0.040 63.503 63.100 0.605 0.000 0.794 39 P CB 0.998 33.005 31.700 0.512 0.000 0.940 40 H N 0.184 119.473 119.070 0.365 0.000 2.834 40 H HA 0.467 5.024 4.556 0.001 0.000 0.369 40 H C -0.566 174.886 175.328 0.207 0.000 1.174 40 H CA -1.260 54.941 56.048 0.255 0.000 1.165 40 H CB 1.260 31.065 29.762 0.071 0.000 1.820 40 H HN 0.208 nan 8.280 nan 0.000 0.558 41 K N 1.127 121.699 120.400 0.286 0.000 2.511 41 K HA -0.088 4.232 4.320 0.001 0.000 0.280 41 K C -1.266 175.387 176.600 0.089 0.000 1.008 41 K CA 0.480 56.710 56.287 -0.095 0.000 1.050 41 K CB 0.137 32.545 32.500 -0.153 0.000 0.889 41 K HN 0.419 nan 8.250 nan 0.000 0.484 42 Y N 4.067 124.252 120.300 -0.193 0.000 2.388 42 Y HA 0.208 4.758 4.550 0.001 0.000 0.328 42 Y C 0.236 176.066 175.900 -0.117 0.000 0.963 42 Y CA -0.709 57.331 58.100 -0.100 0.000 1.240 42 Y CB 0.594 38.990 38.460 -0.106 0.000 1.118 42 Y HN 0.618 nan 8.280 nan 0.000 0.484 43 N N 3.653 121.918 118.700 -0.725 0.000 2.515 43 N HA -0.111 4.629 4.740 0.001 0.000 0.185 43 N C 0.077 175.188 175.510 -0.665 0.000 1.109 43 N CA 0.721 53.360 53.050 -0.685 0.000 0.903 43 N CB -0.194 37.751 38.487 -0.904 0.000 0.969 43 N HN 0.746 nan 8.380 nan 0.000 0.450 44 N N -0.222 117.857 118.700 -1.036 0.000 2.783 44 N HA -0.211 4.529 4.740 0.001 0.000 0.247 44 N C -0.157 175.164 175.510 -0.316 0.000 1.089 44 N CA 0.148 52.876 53.050 -0.536 0.000 0.690 44 N CB -1.625 36.867 38.487 0.009 0.000 0.991 44 N HN 0.178 nan 8.380 nan 0.000 0.552 45 Y N 0.017 120.147 120.300 -0.284 0.000 2.333 45 Y HA -0.059 4.492 4.550 0.001 0.000 0.290 45 Y C 2.016 177.804 175.900 -0.187 0.000 1.144 45 Y CA 1.297 59.297 58.100 -0.166 0.000 1.228 45 Y CB -0.100 38.300 38.460 -0.099 0.000 0.985 45 Y HN 0.291 nan 8.280 nan 0.000 0.542 46 E N -0.675 119.446 120.200 -0.131 0.000 2.347 46 E HA 0.088 4.439 4.350 0.001 0.000 0.196 46 E C 1.731 178.023 176.600 -0.514 0.000 1.008 46 E CA 0.795 56.957 56.400 -0.397 0.000 0.852 46 E CB -0.403 28.782 29.700 -0.858 0.000 0.783 46 E HN 0.378 nan 8.360 nan 0.000 0.505 47 G N 0.655 109.222 108.800 -0.388 0.000 2.256 47 G HA2 -0.280 3.681 3.960 0.001 0.000 0.272 47 G HA3 -0.280 3.681 3.960 0.001 0.000 0.272 47 G C -0.372 174.319 174.900 -0.349 0.000 1.076 47 G CA -0.226 44.704 45.100 -0.284 0.000 0.882 47 G HN 0.111 nan 8.290 nan 0.000 0.497 48 F N 0.384 120.095 119.950 -0.397 0.000 2.471 48 F HA 0.295 4.822 4.527 0.001 0.000 0.353 48 F C 1.048 176.467 175.800 -0.634 0.000 1.113 48 F CA -0.928 56.691 58.000 -0.635 0.000 1.262 48 F CB 0.707 38.977 39.000 -1.216 0.000 1.146 48 F HN 0.024 nan 8.300 nan 0.000 0.578 49 D N 3.770 124.077 120.400 -0.155 0.000 2.801 49 D HA 0.053 4.694 4.640 0.001 0.000 0.232 49 D C -0.160 176.154 176.300 0.023 0.000 1.128 49 D CA 0.036 54.001 54.000 -0.058 0.000 1.003 49 D CB -0.692 40.112 40.800 0.007 0.000 1.110 49 D HN 0.047 nan 8.370 nan 0.000 0.477 50 F N 1.085 121.067 119.950 0.053 0.000 2.607 50 F HA -0.065 4.463 4.527 0.001 0.000 0.374 50 F C 2.207 178.042 175.800 0.058 0.000 1.104 50 F CA -0.554 57.441 58.000 -0.009 0.000 1.296 50 F CB 0.387 39.287 39.000 -0.166 0.000 1.085 50 F HN 0.021 nan 8.300 nan 0.000 0.584 51 S N 0.646 116.494 115.700 0.247 0.000 2.496 51 S HA 0.128 4.598 4.470 0.001 0.000 0.224 51 S C 0.381 175.079 174.600 0.162 0.000 0.996 51 S CA 0.304 58.602 58.200 0.164 0.000 0.927 51 S CB -0.733 62.533 63.200 0.110 0.000 0.774 51 S HN 0.426 nan 8.310 nan 0.000 0.524 52 V N 0.951 120.981 119.914 0.194 0.000 2.834 52 V HA 0.797 4.917 4.120 0.001 0.000 0.313 52 V C 0.123 176.391 176.094 0.291 0.000 1.060 52 V CA -0.767 61.643 62.300 0.183 0.000 0.989 52 V CB 1.323 33.224 31.823 0.131 0.000 1.041 52 V HN 0.401 nan 8.190 nan 0.000 0.459 53 S N 2.368 118.174 115.700 0.177 0.000 2.617 53 S HA 0.566 5.037 4.470 0.001 0.000 0.269 53 S C 0.405 174.923 174.600 -0.136 0.000 1.292 53 S CA 0.002 58.256 58.200 0.091 0.000 1.010 53 S CB 1.022 64.240 63.200 0.030 0.000 0.944 53 S HN 1.693 nan 8.310 nan 0.000 0.536 54 S N 1.226 116.616 115.700 -0.516 0.000 2.640 54 S HA 0.489 4.960 4.470 0.001 0.000 0.262 54 S C -2.451 171.919 174.600 -0.384 0.000 1.232 54 S CA -1.112 56.493 58.200 -0.993 0.000 0.988 54 S CB -0.988 61.515 63.200 -1.162 0.000 1.034 54 S HN 0.774 nan 8.310 nan 0.000 0.569 55 P HA 0.196 nan 4.420 nan 0.000 0.268 55 P C -1.325 175.674 177.300 -0.501 0.000 1.205 55 P CA 0.010 62.845 63.100 -0.442 0.000 0.771 55 P CB 0.002 31.545 31.700 -0.263 0.000 0.858 56 Y N 1.214 121.346 120.300 -0.281 0.000 2.419 56 Y HA 0.493 5.043 4.550 0.001 0.000 0.328 56 Y C 0.199 175.741 175.900 -0.597 0.000 1.162 56 Y CA -0.278 57.656 58.100 -0.277 0.000 1.174 56 Y CB 1.202 39.635 38.460 -0.046 0.000 1.228 56 Y HN 0.303 nan 8.280 nan 0.000 0.473 57 Y N -0.310 119.781 120.300 -0.349 0.000 2.492 57 Y HA 0.382 4.932 4.550 0.001 0.000 0.346 57 Y C -0.542 175.008 175.900 -0.584 0.000 0.997 57 Y CA -1.509 56.293 58.100 -0.497 0.000 1.025 57 Y CB 1.962 39.926 38.460 -0.826 0.000 1.263 57 Y HN 0.555 nan 8.280 nan 0.000 0.454 58 E N 2.506 122.597 120.200 -0.182 0.000 2.214 58 E HA 0.411 4.762 4.350 0.001 0.000 0.274 58 E C -1.403 175.256 176.600 0.099 0.000 0.977 58 E CA -0.888 55.397 56.400 -0.192 0.000 0.827 58 E CB 2.709 32.250 29.700 -0.264 0.000 1.130 58 E HN 0.669 nan 8.360 nan 0.000 0.394 59 W N 2.954 124.179 121.300 -0.125 0.000 3.129 59 W HA 0.335 4.996 4.660 0.001 0.000 0.333 59 W C -3.137 173.202 176.519 -0.299 0.000 1.141 59 W CA -2.444 54.850 57.345 -0.084 0.000 1.224 59 W CB 2.124 31.691 29.460 0.177 0.000 1.393 59 W HN 0.411 nan 8.180 nan 0.000 0.499 60 P HA 0.202 nan 4.420 nan 0.000 0.271 60 P C -0.630 176.200 177.300 -0.783 0.000 1.216 60 P CA 0.290 62.764 63.100 -1.043 0.000 0.771 60 P CB 1.219 32.013 31.700 -1.510 0.000 0.864 61 I N 3.799 124.089 120.570 -0.467 0.000 2.406 61 I HA 0.329 4.500 4.170 0.001 0.000 0.290 61 I C -1.137 174.847 176.117 -0.222 0.000 0.999 61 I CA -0.994 60.093 61.300 -0.354 0.000 1.124 61 I CB 0.728 38.411 38.000 -0.529 0.000 1.289 61 I HN 0.098 nan 8.210 nan 0.000 0.441 62 L N 6.745 127.927 121.223 -0.068 0.000 2.295 62 L HA 0.369 4.709 4.340 0.001 0.000 0.285 62 L C 1.441 178.453 176.870 0.237 0.000 1.035 62 L CA -0.505 54.376 54.840 0.069 0.000 0.806 62 L CB 1.819 43.909 42.059 0.051 0.000 1.214 62 L HN 0.743 nan 8.230 nan 0.000 0.426 63 S N -0.409 115.432 115.700 0.235 0.000 2.442 63 S HA -0.178 4.292 4.470 0.001 0.000 0.236 63 S C 1.827 176.479 174.600 0.087 0.000 1.007 63 S CA 1.012 59.304 58.200 0.154 0.000 0.965 63 S CB -0.339 62.879 63.200 0.030 0.000 0.773 63 S HN 0.824 nan 8.310 nan 0.000 0.504 64 S N 1.143 116.893 115.700 0.084 0.000 2.423 64 S HA 0.288 4.758 4.470 0.001 0.000 0.231 64 S C 1.852 176.493 174.600 0.068 0.000 1.014 64 S CA 0.893 59.127 58.200 0.057 0.000 0.965 64 S CB -0.957 62.272 63.200 0.049 0.000 0.785 64 S HN 1.478 nan 8.310 nan 0.000 0.495 65 G N 0.647 109.509 108.800 0.103 0.000 2.179 65 G HA2 -0.161 3.799 3.960 0.001 0.000 0.220 65 G HA3 -0.161 3.799 3.960 0.001 0.000 0.220 65 G C -0.377 174.573 174.900 0.083 0.000 0.990 65 G CA 0.050 45.212 45.100 0.103 0.000 0.646 65 G HN 0.534 nan 8.290 nan 0.000 0.517 66 D N 0.160 120.604 120.400 0.073 0.000 2.344 66 D HA 0.478 5.118 4.640 0.001 0.000 0.244 66 D C 0.655 177.005 176.300 0.083 0.000 1.134 66 D CA -0.118 53.921 54.000 0.065 0.000 0.930 66 D CB 1.884 42.713 40.800 0.048 0.000 1.175 66 D HN 0.085 nan 8.370 nan 0.000 0.437 67 V N 2.165 122.138 119.914 0.098 0.000 2.546 67 V HA -0.012 4.108 4.120 0.001 0.000 0.284 67 V C 0.030 176.217 176.094 0.155 0.000 1.050 67 V CA -0.612 61.788 62.300 0.166 0.000 0.981 67 V CB 0.714 32.653 31.823 0.193 0.000 0.990 67 V HN 0.389 nan 8.190 nan 0.000 0.474 68 Y N 4.263 124.551 120.300 -0.020 0.000 2.702 68 Y HA 0.126 4.676 4.550 0.001 0.000 0.336 68 Y C 1.238 177.140 175.900 0.002 0.000 1.235 68 Y CA 0.785 58.767 58.100 -0.197 0.000 1.492 68 Y CB 0.970 38.974 38.460 -0.761 0.000 1.308 68 Y HN 0.711 nan 8.280 nan 0.000 0.589 69 S N 1.742 116.993 115.700 -0.748 0.000 2.993 69 S HA 0.427 4.898 4.470 0.001 0.000 0.257 69 S C 0.726 175.003 174.600 -0.540 0.000 0.997 69 S CA 0.011 57.952 58.200 -0.432 0.000 1.191 69 S CB 0.186 63.286 63.200 -0.166 0.000 1.143 69 S HN 1.548 nan 8.310 nan 0.000 0.655 70 G N 0.074 108.203 108.800 -1.119 0.000 2.367 70 G HA2 0.069 4.029 3.960 0.001 0.000 0.181 70 G HA3 0.069 4.029 3.960 0.001 0.000 0.181 70 G C 0.595 175.375 174.900 -0.200 0.000 1.000 70 G CA 0.015 44.841 45.100 -0.457 0.000 0.693 70 G HN 0.950 nan 8.290 nan 0.000 0.480 71 G N 0.555 109.205 108.800 -0.249 0.000 2.666 71 G HA2 0.480 4.440 3.960 0.001 0.000 0.207 71 G HA3 0.480 4.440 3.960 0.001 0.000 0.207 71 G C 0.441 175.475 174.900 0.222 0.000 1.481 71 G CA 0.625 45.736 45.100 0.019 0.000 1.071 71 G HN 0.803 nan 8.290 nan 0.000 0.572 72 S N 2.156 117.953 115.700 0.163 0.000 2.525 72 S HA 0.183 4.653 4.470 0.001 0.000 0.285 72 S C -0.948 173.760 174.600 0.181 0.000 1.283 72 S CA -0.486 57.806 58.200 0.154 0.000 1.072 72 S CB 1.574 64.825 63.200 0.085 0.000 0.867 72 S HN 0.476 nan 8.310 nan 0.000 0.492 73 P HA 0.113 nan 4.420 nan 0.000 0.227 73 P C 0.873 178.062 177.300 -0.186 0.000 1.161 73 P CA 0.789 63.732 63.100 -0.263 0.000 0.788 73 P CB -0.147 31.287 31.700 -0.444 0.000 0.822 74 G N 0.305 109.080 108.800 -0.041 0.000 2.642 74 G HA2 -0.100 3.860 3.960 0.001 0.000 0.231 74 G HA3 -0.100 3.860 3.960 0.001 0.000 0.231 74 G C 0.738 175.659 174.900 0.034 0.000 1.338 74 G CA -0.039 45.059 45.100 -0.004 0.000 0.883 74 G HN 0.383 nan 8.290 nan 0.000 0.570 75 A N -0.910 121.954 122.820 0.073 0.000 2.252 75 A HA 0.471 4.791 4.320 0.001 0.000 0.213 75 A C 0.617 178.284 177.584 0.139 0.000 1.188 75 A CA 1.452 53.587 52.037 0.163 0.000 0.863 75 A CB 0.139 19.230 19.000 0.150 0.000 0.893 75 A HN 0.634 nan 8.150 nan 0.000 0.495 76 D N 0.769 121.198 120.400 0.048 0.000 2.175 76 D HA 0.560 5.200 4.640 0.001 0.000 0.248 76 D C -0.094 176.110 176.300 -0.160 0.000 1.047 76 D CA -0.005 53.985 54.000 -0.017 0.000 0.883 76 D CB 0.999 41.814 40.800 0.025 0.000 1.180 76 D HN 0.071 nan 8.370 nan 0.000 0.438 77 R N 0.583 120.953 120.500 -0.217 0.000 2.698 77 R HA 0.549 4.889 4.340 0.001 0.000 0.275 77 R C -1.081 175.010 176.300 -0.347 0.000 1.001 77 R CA -0.956 54.958 56.100 -0.311 0.000 0.896 77 R CB 1.800 31.888 30.300 -0.352 0.000 1.218 77 R HN 0.191 nan 8.270 nan 0.000 0.462 78 V N 2.065 121.826 119.914 -0.254 0.000 2.532 78 V HA 0.429 4.549 4.120 0.001 0.000 0.295 78 V C -0.245 175.726 176.094 -0.203 0.000 1.041 78 V CA -0.706 61.457 62.300 -0.228 0.000 0.926 78 V CB 2.130 33.905 31.823 -0.079 0.000 0.992 78 V HN 0.414 nan 8.190 nan 0.000 0.457 79 V N 6.093 125.795 119.914 -0.354 0.000 2.448 79 V HA 0.614 4.735 4.120 0.001 0.000 0.295 79 V C -0.491 175.418 176.094 -0.309 0.000 1.025 79 V CA -0.496 61.518 62.300 -0.477 0.000 0.859 79 V CB 1.192 32.518 31.823 -0.828 0.000 0.988 79 V HN 0.779 nan 8.190 nan 0.000 0.431 80 F N 2.986 122.860 119.950 -0.127 0.000 2.640 80 F HA 0.889 5.417 4.527 0.001 0.000 0.324 80 F C -0.393 175.483 175.800 0.126 0.000 1.077 80 F CA -1.137 56.833 58.000 -0.051 0.000 0.965 80 F CB 1.425 40.399 39.000 -0.044 0.000 1.351 80 F HN 0.486 nan 8.300 nan 0.000 0.487 81 N N -1.042 117.858 118.700 0.332 0.000 2.815 81 N HA 0.268 5.009 4.740 0.001 0.000 0.315 81 N C 0.018 175.767 175.510 0.398 0.000 1.320 81 N CA -0.683 52.539 53.050 0.287 0.000 0.846 81 N CB 0.345 38.935 38.487 0.171 0.000 1.344 81 N HN 0.734 nan 8.380 nan 0.000 0.593 82 E N -0.816 119.574 120.200 0.317 0.000 2.338 82 E HA -0.058 4.293 4.350 0.001 0.000 0.197 82 E C -0.026 176.755 176.600 0.301 0.000 1.007 82 E CA 0.703 57.327 56.400 0.373 0.000 0.849 82 E CB -0.209 29.664 29.700 0.289 0.000 0.774 82 E HN 0.452 nan 8.360 nan 0.000 0.506 83 N N 1.131 119.922 118.700 0.151 0.000 2.322 83 N HA -0.041 4.700 4.740 0.001 0.000 0.194 83 N C -0.077 175.355 175.510 -0.129 0.000 1.126 83 N CA 0.073 53.143 53.050 0.033 0.000 0.845 83 N CB -0.159 38.343 38.487 0.025 0.000 0.976 83 N HN 0.254 nan 8.380 nan 0.000 0.475 84 N N 0.820 119.387 118.700 -0.221 0.000 2.738 84 N HA -0.216 4.525 4.740 0.001 0.000 0.249 84 N C -1.176 174.188 175.510 -0.243 0.000 1.047 84 N CA 0.233 52.957 53.050 -0.543 0.000 0.707 84 N CB -0.541 37.208 38.487 -1.230 0.000 0.937 84 N HN 0.394 nan 8.380 nan 0.000 0.545 85 Q N 0.589 120.353 119.800 -0.059 0.000 2.306 85 Q HA 0.465 4.805 4.340 0.001 0.000 0.265 85 Q C -0.435 175.568 176.000 0.006 0.000 1.022 85 Q CA -0.884 54.899 55.803 -0.034 0.000 0.853 85 Q CB 2.110 30.850 28.738 0.002 0.000 1.327 85 Q HN 0.281 nan 8.270 nan 0.000 0.449 86 L N 1.465 122.667 121.223 -0.034 0.000 2.319 86 L HA 0.311 4.651 4.340 0.001 0.000 0.280 86 L C 0.308 177.096 176.870 -0.137 0.000 1.099 86 L CA 0.596 55.395 54.840 -0.068 0.000 0.828 86 L CB 0.840 42.850 42.059 -0.081 0.000 1.150 86 L HN 0.866 nan 8.230 nan 0.000 0.442 87 A N 3.672 126.310 122.820 -0.302 0.000 1.924 87 A HA 0.660 4.981 4.320 0.001 0.000 0.211 87 A C 0.921 178.135 177.584 -0.617 0.000 1.198 87 A CA 0.872 52.554 52.037 -0.592 0.000 0.657 87 A CB -0.459 17.806 19.000 -1.224 0.000 0.852 87 A HN 1.006 nan 8.150 nan 0.000 0.454 88 G N -2.580 105.870 108.800 -0.583 0.000 2.322 88 G HA2 0.442 4.403 3.960 0.001 0.000 0.295 88 G HA3 0.442 4.403 3.960 0.001 0.000 0.295 88 G C -1.790 172.839 174.900 -0.451 0.000 1.369 88 G CA -0.035 44.835 45.100 -0.384 0.000 0.821 88 G HN 0.555 nan 8.290 nan 0.000 0.536 89 V N 1.333 121.001 119.914 -0.410 0.000 2.409 89 V HA 0.711 4.831 4.120 0.001 0.000 0.291 89 V C 0.449 176.342 176.094 -0.334 0.000 1.020 89 V CA -0.530 61.502 62.300 -0.447 0.000 0.848 89 V CB 0.816 32.254 31.823 -0.642 0.000 0.990 89 V HN 0.917 nan 8.190 nan 0.000 0.430 90 I N 1.431 121.785 120.570 -0.359 0.000 3.108 90 I HA 0.967 5.138 4.170 0.001 0.000 0.312 90 I C -0.524 175.550 176.117 -0.070 0.000 1.095 90 I CA -0.555 60.581 61.300 -0.273 0.000 1.000 90 I CB 2.697 40.411 38.000 -0.476 0.000 1.229 90 I HN 0.567 nan 8.210 nan 0.000 0.454 91 T N -0.660 113.984 114.554 0.150 0.000 2.889 91 T HA 0.374 4.725 4.350 0.001 0.000 0.315 91 T C 0.055 174.894 174.700 0.230 0.000 1.291 91 T CA -0.392 61.829 62.100 0.203 0.000 1.028 91 T CB 1.276 70.223 68.868 0.133 0.000 1.235 91 T HN 0.737 nan 8.240 nan 0.000 0.491 92 H N 1.665 120.824 119.070 0.148 0.000 2.535 92 H HA 0.148 4.704 4.556 0.001 0.000 0.273 92 H C 0.751 176.083 175.328 0.008 0.000 0.983 92 H CA 0.691 56.700 56.048 -0.066 0.000 1.238 92 H CB 0.083 29.740 29.762 -0.175 0.000 1.412 92 H HN 0.495 nan 8.280 nan 0.000 0.562 93 T N 0.459 115.107 114.554 0.157 0.000 2.793 93 T HA 0.253 4.603 4.350 0.001 0.000 0.289 93 T C 1.201 175.959 174.700 0.096 0.000 0.956 93 T CA 0.858 63.021 62.100 0.106 0.000 1.177 93 T CB 0.391 69.314 68.868 0.091 0.000 0.897 93 T HN 0.617 nan 8.240 nan 0.000 0.533 94 G N 2.040 110.885 108.800 0.075 0.000 2.157 94 G HA2 -0.008 3.952 3.960 0.001 0.000 0.248 94 G HA3 -0.008 3.952 3.960 0.001 0.000 0.248 94 G C 0.122 175.068 174.900 0.077 0.000 0.979 94 G CA -0.158 44.983 45.100 0.069 0.000 0.650 94 G HN 1.147 nan 8.290 nan 0.000 0.529 95 A N -0.125 122.746 122.820 0.086 0.000 2.337 95 A HA 0.928 5.249 4.320 0.001 0.000 0.331 95 A C 0.487 178.103 177.584 0.053 0.000 1.137 95 A CA 0.650 52.740 52.037 0.089 0.000 0.807 95 A CB 1.303 20.380 19.000 0.129 0.000 1.250 95 A HN 1.782 nan 8.150 nan 0.000 0.468 96 S N 0.732 116.456 115.700 0.040 0.000 2.672 96 S HA 0.737 5.207 4.470 0.001 0.000 0.276 96 S C 0.981 175.580 174.600 -0.001 0.000 1.207 96 S CA 0.114 58.322 58.200 0.014 0.000 1.002 96 S CB 0.788 63.995 63.200 0.011 0.000 0.998 96 S HN 2.632 nan 8.310 nan 0.000 0.542 97 G N 1.985 110.771 108.800 -0.023 0.000 2.634 97 G HA2 -0.369 3.592 3.960 0.001 0.000 0.309 97 G HA3 -0.369 3.592 3.960 0.001 0.000 0.309 97 G C 0.214 175.065 174.900 -0.082 0.000 1.265 97 G CA 0.766 45.841 45.100 -0.042 0.000 0.998 97 G HN 0.985 nan 8.290 nan 0.000 0.551 98 N N 1.607 120.265 118.700 -0.070 0.000 2.380 98 N HA 0.203 4.943 4.740 0.001 0.000 0.255 98 N C 0.221 175.730 175.510 -0.002 0.000 1.158 98 N CA -0.061 52.911 53.050 -0.130 0.000 0.878 98 N CB -0.156 38.279 38.487 -0.087 0.000 1.138 98 N HN 0.441 nan 8.380 nan 0.000 0.509 99 N N -0.210 118.512 118.700 0.035 0.000 2.408 99 N HA 0.235 4.976 4.740 0.001 0.000 0.260 99 N C -0.790 174.744 175.510 0.039 0.000 1.242 99 N CA 0.355 53.465 53.050 0.100 0.000 0.959 99 N CB 0.581 39.130 38.487 0.104 0.000 1.201 99 N HN 0.009 nan 8.380 nan 0.000 0.511 100 F N -0.642 119.450 119.950 0.237 0.000 2.593 100 F HA 0.502 5.030 4.527 0.001 0.000 0.320 100 F C 0.287 176.278 175.800 0.317 0.000 1.060 100 F CA -0.908 57.215 58.000 0.204 0.000 0.940 100 F CB 1.520 40.659 39.000 0.232 0.000 1.268 100 F HN 0.108 nan 8.300 nan 0.000 0.475 101 V N -1.722 118.489 119.914 0.495 0.000 3.001 101 V HA 0.610 4.731 4.120 0.001 0.000 0.314 101 V C -0.646 175.583 176.094 0.225 0.000 1.099 101 V CA -1.027 61.515 62.300 0.402 0.000 0.989 101 V CB 1.789 33.751 31.823 0.231 0.000 1.040 101 V HN 0.753 nan 8.190 nan 0.000 0.434 102 E N 0.559 120.802 120.200 0.071 0.000 2.349 102 E HA 0.369 4.719 4.350 0.001 0.000 0.265 102 E C -0.825 175.762 176.600 -0.021 0.000 1.064 102 E CA -0.458 55.838 56.400 -0.173 0.000 0.886 102 E CB 1.555 31.086 29.700 -0.281 0.000 1.036 102 E HN 0.844 nan 8.360 nan 0.000 0.413 103 c N 2.137 120.725 118.600 -0.020 0.000 2.539 103 c HA 0.289 4.859 4.570 0.001 0.000 0.392 103 c C 1.065 175.219 174.090 0.106 0.000 1.269 103 c CA -0.543 55.832 56.329 0.076 0.000 2.250 103 c CB 0.057 42.635 42.510 0.113 0.000 2.584 103 c HN 0.726 nan 8.230 nan 0.000 0.589 104 T N 0.000 114.613 114.554 0.098 0.000 3.816 104 T HA 0.000 4.350 4.350 0.001 0.000 0.228 104 T CA 0.000 62.136 62.100 0.060 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