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 1b2m_1_A DATA FIRST_RESID 1 DATA SEQUENCE AcDYTcGSNc YSSSDVSTAQ AAGYQLHEDG 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 0.000 177.565 177.584 -0.031 0.000 1.274 1 A CA 0.000 52.019 52.037 -0.030 0.000 0.836 1 A CB 0.000 18.985 19.000 -0.025 0.000 0.831 2 c N 0.545 119.126 118.600 -0.031 0.000 2.466 2 c HA 0.381 4.945 4.570 -0.009 0.000 0.379 2 c C 1.504 175.564 174.090 -0.050 0.000 1.251 2 c CA -0.107 56.210 56.329 -0.019 0.000 2.263 2 c CB 0.576 43.084 42.510 -0.003 0.000 2.511 2 c HN 0.690 nan 8.230 nan 0.000 0.573 3 D N -0.168 120.208 120.400 -0.040 0.000 2.183 3 D HA -0.003 4.632 4.640 -0.009 0.000 0.203 3 D C -0.429 175.595 176.300 -0.460 0.000 0.969 3 D CA 1.693 55.567 54.000 -0.211 0.000 0.842 3 D CB 0.144 40.877 40.800 -0.111 0.000 0.957 3 D HN 0.669 nan 8.370 nan 0.000 0.484 4 Y N -1.040 119.292 120.300 0.054 0.000 2.441 4 Y HA 0.273 4.814 4.550 -0.015 0.000 0.334 4 Y C -0.432 175.517 175.900 0.082 0.000 1.061 4 Y CA -0.840 57.299 58.100 0.065 0.000 1.032 4 Y CB 2.101 40.613 38.460 0.087 0.000 1.266 4 Y HN -0.434 nan 8.280 nan 0.000 0.441 5 T N 2.582 117.249 114.554 0.188 0.000 2.791 5 T HA 0.385 4.730 4.350 -0.009 0.000 0.288 5 T C -0.891 173.880 174.700 0.119 0.000 0.999 5 T CA -0.427 61.736 62.100 0.105 0.000 0.952 5 T CB 0.058 68.953 68.868 0.044 0.000 0.938 5 T HN 0.655 nan 8.240 nan 0.000 0.444 6 c N 4.129 122.805 118.600 0.126 0.000 2.242 6 c HA 0.773 5.337 4.570 -0.009 0.000 0.317 6 c C 1.636 175.773 174.090 0.079 0.000 1.087 6 c CA -0.256 56.150 56.329 0.128 0.000 1.535 6 c CB -0.992 41.648 42.510 0.217 0.000 1.893 6 c HN 1.287 nan 8.230 nan 0.000 0.426 7 G N 3.864 112.700 108.800 0.061 0.000 2.574 7 G HA2 -0.313 3.641 3.960 -0.009 0.000 0.301 7 G HA3 -0.313 3.641 3.960 -0.009 0.000 0.301 7 G C 1.014 175.924 174.900 0.016 0.000 1.166 7 G CA 0.673 45.798 45.100 0.042 0.000 0.971 7 G HN 1.196 nan 8.290 nan 0.000 0.542 8 S N 0.897 116.598 115.700 0.002 0.000 2.557 8 S HA 0.339 4.803 4.470 -0.009 0.000 0.223 8 S C 0.463 175.025 174.600 -0.063 0.000 0.969 8 S CA 0.468 58.655 58.200 -0.022 0.000 0.927 8 S CB 0.209 63.399 63.200 -0.017 0.000 0.806 8 S HN 0.600 nan 8.310 nan 0.000 0.489 9 N N 1.415 120.065 118.700 -0.083 0.000 2.479 9 N HA 0.376 5.111 4.740 -0.009 0.000 0.285 9 N C -1.322 174.002 175.510 -0.311 0.000 1.075 9 N CA -0.508 52.402 53.050 -0.233 0.000 0.967 9 N CB 1.381 39.718 38.487 -0.249 0.000 1.137 9 N HN 0.272 nan 8.380 nan 0.000 0.472 10 c N 3.929 122.268 118.600 -0.435 0.000 2.301 10 c HA 0.560 5.125 4.570 -0.009 0.000 0.323 10 c C -1.258 172.589 174.090 -0.406 0.000 1.265 10 c CA -0.564 55.588 56.329 -0.296 0.000 1.503 10 c CB -1.626 40.791 42.510 -0.157 0.000 2.195 10 c HN 0.596 nan 8.230 nan 0.000 0.477 11 Y N 3.448 123.794 120.300 0.077 0.000 2.446 11 Y HA 0.568 5.122 4.550 0.007 0.000 0.345 11 Y C 0.681 176.669 175.900 0.148 0.000 0.984 11 Y CA -0.395 57.762 58.100 0.096 0.000 1.058 11 Y CB 1.790 40.299 38.460 0.081 0.000 1.220 11 Y HN 0.698 nan 8.280 nan 0.000 0.455 12 S N -0.179 115.685 115.700 0.274 0.000 2.687 12 S HA 0.300 4.764 4.470 -0.009 0.000 0.283 12 S C 0.695 175.437 174.600 0.237 0.000 1.170 12 S CA -0.478 57.836 58.200 0.191 0.000 1.008 12 S CB 1.515 64.780 63.200 0.108 0.000 1.026 12 S HN 0.619 nan 8.310 nan 0.000 0.541 13 S N 1.277 117.094 115.700 0.195 0.000 2.442 13 S HA -0.087 4.377 4.470 -0.009 0.000 0.236 13 S C 1.914 176.581 174.600 0.113 0.000 1.007 13 S CA 1.285 59.609 58.200 0.207 0.000 0.965 13 S CB -0.562 62.717 63.200 0.133 0.000 0.773 13 S HN 0.773 nan 8.310 nan 0.000 0.504 14 S N 1.064 116.817 115.700 0.088 0.000 2.395 14 S HA -0.094 4.371 4.470 -0.009 0.000 0.225 14 S C 1.433 176.069 174.600 0.061 0.000 1.027 14 S CA 0.881 59.116 58.200 0.057 0.000 0.965 14 S CB -0.279 62.950 63.200 0.047 0.000 0.812 14 S HN 0.396 nan 8.310 nan 0.000 0.482 15 D N 0.848 121.304 120.400 0.094 0.000 2.123 15 D HA -0.028 4.606 4.640 -0.009 0.000 0.200 15 D C 2.082 178.403 176.300 0.035 0.000 0.976 15 D CA 0.930 54.989 54.000 0.099 0.000 0.831 15 D CB -0.488 40.433 40.800 0.202 0.000 0.974 15 D HN 0.275 nan 8.370 nan 0.000 0.469 16 V N 1.496 121.416 119.914 0.009 0.000 2.343 16 V HA -0.215 3.899 4.120 -0.009 0.000 0.247 16 V C 2.581 178.642 176.094 -0.054 0.000 1.051 16 V CA 2.009 64.253 62.300 -0.093 0.000 1.036 16 V CB -0.679 31.040 31.823 -0.173 0.000 0.654 16 V HN 0.263 nan 8.190 nan 0.000 0.451 17 S N -0.966 114.722 115.700 -0.020 0.000 2.453 17 S HA -0.156 4.309 4.470 -0.009 0.000 0.231 17 S C 1.830 176.408 174.600 -0.037 0.000 1.005 17 S CA 1.540 59.717 58.200 -0.039 0.000 0.949 17 S CB -0.456 62.726 63.200 -0.030 0.000 0.774 17 S HN 0.560 nan 8.310 nan 0.000 0.510 18 T N 2.220 116.772 114.554 -0.004 0.000 2.857 18 T HA 0.240 4.584 4.350 -0.009 0.000 0.266 18 T C 2.187 176.914 174.700 0.044 0.000 1.048 18 T CA 1.111 63.219 62.100 0.013 0.000 1.139 18 T CB -0.577 68.312 68.868 0.036 0.000 0.874 18 T HN 0.612 nan 8.240 nan 0.000 0.455 19 A N 1.283 124.148 122.820 0.075 0.000 1.897 19 A HA -0.103 4.211 4.320 -0.009 0.000 0.215 19 A C 2.246 179.931 177.584 0.169 0.000 1.181 19 A CA 1.633 53.803 52.037 0.222 0.000 0.620 19 A CB -0.706 18.384 19.000 0.150 0.000 0.821 19 A HN 0.527 nan 8.150 nan 0.000 0.443 20 Q N -0.445 119.358 119.800 0.005 0.000 2.170 20 Q HA -0.125 4.209 4.340 -0.009 0.000 0.203 20 Q C 2.059 177.830 176.000 -0.382 0.000 0.976 20 Q CA 1.535 57.222 55.803 -0.192 0.000 0.858 20 Q CB -0.318 28.324 28.738 -0.160 0.000 0.907 20 Q HN 0.603 nan 8.270 nan 0.000 0.433 21 A N 0.457 123.139 122.820 -0.229 0.000 1.929 21 A HA -0.018 4.297 4.320 -0.009 0.000 0.216 21 A C 2.223 179.663 177.584 -0.240 0.000 1.176 21 A CA 1.406 53.314 52.037 -0.214 0.000 0.628 21 A CB -0.771 18.154 19.000 -0.124 0.000 0.816 21 A HN 0.537 nan 8.150 nan 0.000 0.444 22 A N -0.522 122.162 122.820 -0.226 0.000 1.897 22 A HA 0.207 4.521 4.320 -0.009 0.000 0.215 22 A C 2.360 179.537 177.584 -0.679 0.000 1.181 22 A CA 1.714 53.596 52.037 -0.258 0.000 0.620 22 A CB -1.228 17.777 19.000 0.007 0.000 0.821 22 A HN 0.660 nan 8.150 nan 0.000 0.443 23 G N -1.982 106.098 108.800 -1.201 0.000 2.408 23 G HA2 -0.221 3.733 3.960 -0.009 0.000 0.217 23 G HA3 -0.221 3.733 3.960 -0.009 0.000 0.217 23 G C 1.541 175.969 174.900 -0.787 0.000 1.150 23 G CA 1.165 45.252 45.100 -1.688 0.000 0.776 23 G HN 0.555 nan 8.290 nan 0.000 0.542 24 Y N 0.687 120.401 120.300 -0.978 0.000 2.242 24 Y HA -0.077 4.467 4.550 -0.010 0.000 0.291 24 Y C 2.950 178.645 175.900 -0.342 0.000 1.137 24 Y CA 1.908 59.565 58.100 -0.739 0.000 1.181 24 Y CB -0.001 37.974 38.460 -0.808 0.000 0.989 24 Y HN 0.256 nan 8.280 nan 0.000 0.527 25 Q N 0.587 120.233 119.800 -0.257 0.000 2.084 25 Q HA -0.155 4.179 4.340 -0.009 0.000 0.202 25 Q C 2.133 177.972 176.000 -0.269 0.000 0.978 25 Q CA 1.952 57.630 55.803 -0.209 0.000 0.844 25 Q CB -0.592 28.059 28.738 -0.145 0.000 0.898 25 Q HN 0.632 nan 8.270 nan 0.000 0.426 26 L N -0.434 120.614 121.223 -0.291 0.000 2.046 26 L HA -0.229 4.106 4.340 -0.009 0.000 0.208 26 L C 2.474 179.221 176.870 -0.204 0.000 1.077 26 L CA 1.693 56.405 54.840 -0.214 0.000 0.747 26 L CB -0.608 41.317 42.059 -0.224 0.000 0.896 26 L HN 0.446 nan 8.230 nan 0.000 0.432 27 H N 0.166 119.030 119.070 -0.343 0.000 2.293 27 H HA -0.237 4.314 4.556 -0.009 0.000 0.300 27 H C 2.164 177.236 175.328 -0.428 0.000 1.082 27 H CA 2.191 58.007 56.048 -0.386 0.000 1.308 27 H CB -0.021 29.432 29.762 -0.516 0.000 1.375 27 H HN 0.299 nan 8.280 nan 0.000 0.495 28 E N -0.395 119.275 120.200 -0.883 0.000 2.110 28 E HA -0.172 4.172 4.350 -0.009 0.000 0.193 28 E C 1.177 177.521 176.600 -0.427 0.000 0.988 28 E CA 1.385 57.343 56.400 -0.737 0.000 0.804 28 E CB -0.022 29.367 29.700 -0.519 0.000 0.745 28 E HN 0.554 nan 8.360 nan 0.000 0.458 29 D N -0.641 119.573 120.400 -0.310 0.000 2.363 29 D HA 0.009 4.643 4.640 -0.009 0.000 0.220 29 D C 0.824 177.022 176.300 -0.169 0.000 0.994 29 D CA 1.004 54.890 54.000 -0.190 0.000 0.890 29 D CB 0.128 40.846 40.800 -0.136 0.000 0.906 29 D HN 0.374 nan 8.370 nan 0.000 0.530 30 G N 1.500 110.165 108.800 -0.225 0.000 2.273 30 G HA2 -0.300 3.655 3.960 -0.009 0.000 0.280 30 G HA3 -0.300 3.655 3.960 -0.009 0.000 0.280 30 G C -0.048 174.815 174.900 -0.060 0.000 1.047 30 G CA 0.355 45.369 45.100 -0.143 0.000 0.869 30 G HN 0.367 nan 8.290 nan 0.000 0.502 31 E N -0.808 119.364 120.200 -0.048 0.000 2.339 31 E HA 0.800 5.144 4.350 -0.009 0.000 0.262 31 E C 0.268 176.905 176.600 0.061 0.000 0.934 31 E CA -0.348 56.056 56.400 0.006 0.000 0.802 31 E CB 1.888 31.585 29.700 -0.005 0.000 1.275 31 E HN 0.447 nan 8.360 nan 0.000 0.427 32 T N -2.555 112.064 114.554 0.108 0.000 2.841 32 T HA 0.712 5.056 4.350 -0.009 0.000 0.296 32 T C -0.720 174.111 174.700 0.219 0.000 1.166 32 T CA -0.882 61.335 62.100 0.196 0.000 1.007 32 T CB 1.219 70.200 68.868 0.189 0.000 1.253 32 T HN 0.420 nan 8.240 nan 0.000 0.511 33 V N -2.671 117.441 119.914 0.331 0.000 3.049 33 V HA 0.977 5.092 4.120 -0.009 0.000 0.309 33 V C 0.299 176.600 176.094 0.346 0.000 1.148 33 V CA -0.067 62.409 62.300 0.294 0.000 0.990 33 V CB 0.729 32.732 31.823 0.300 0.000 1.039 33 V HN 2.355 nan 8.190 nan 0.000 0.430 34 G N 2.205 111.139 108.800 0.223 0.000 2.733 34 G HA2 -0.054 3.901 3.960 -0.009 0.000 0.686 34 G HA3 -0.054 3.901 3.960 -0.009 0.000 0.686 34 G C 0.393 175.395 174.900 0.170 0.000 1.373 34 G CA -0.003 45.247 45.100 0.250 0.000 0.838 34 G HN 1.665 nan 8.290 nan 0.000 0.588 35 S N 0.446 116.233 115.700 0.144 0.000 2.400 35 S HA -0.141 4.323 4.470 -0.009 0.000 0.232 35 S C 1.859 176.483 174.600 0.041 0.000 1.025 35 S CA 1.732 59.984 58.200 0.086 0.000 0.993 35 S CB -0.176 63.076 63.200 0.087 0.000 0.808 35 S HN 0.682 nan 8.310 nan 0.000 0.478 36 N N 1.117 119.817 118.700 -0.001 0.000 2.314 36 N HA 0.176 4.910 4.740 -0.009 0.000 0.200 36 N C -0.484 174.854 175.510 -0.287 0.000 1.135 36 N CA 0.080 53.028 53.050 -0.171 0.000 0.835 36 N CB 0.091 38.433 38.487 -0.242 0.000 0.989 36 N HN 0.100 nan 8.380 nan 0.000 0.478 37 S N 0.918 116.555 115.700 -0.106 0.000 3.430 37 S HA -0.214 4.250 4.470 -0.009 0.000 0.442 37 S C -0.830 173.801 174.600 0.053 0.000 0.845 37 S CA 0.366 58.588 58.200 0.036 0.000 1.357 37 S CB -1.586 61.664 63.200 0.083 0.000 0.925 37 S HN 0.320 nan 8.310 nan 0.000 0.642 38 Y N 1.953 122.454 120.300 0.335 0.000 2.387 38 Y HA 0.560 5.106 4.550 -0.007 0.000 0.336 38 Y C -1.636 174.589 175.900 0.541 0.000 1.067 38 Y CA -2.333 55.946 58.100 0.297 0.000 1.114 38 Y CB 1.012 39.548 38.460 0.127 0.000 1.208 38 Y HN 0.181 nan 8.280 nan 0.000 0.458 39 P HA 0.203 nan 4.420 nan 0.000 0.279 39 P C -1.103 176.424 177.300 0.378 0.000 1.252 39 P CA 0.052 63.458 63.100 0.510 0.000 0.811 39 P CB 1.594 33.559 31.700 0.441 0.000 1.035 40 H N -1.815 117.483 119.070 0.380 0.000 3.017 40 H HA 0.435 4.986 4.556 -0.009 0.000 0.346 40 H C -0.775 174.670 175.328 0.194 0.000 1.286 40 H CA -1.293 54.929 56.048 0.291 0.000 1.120 40 H CB 0.609 30.465 29.762 0.157 0.000 1.860 40 H HN 0.080 nan 8.280 nan 0.000 0.542 41 K N 1.285 121.852 120.400 0.278 0.000 2.504 41 K HA -0.074 4.240 4.320 -0.009 0.000 0.278 41 K C -1.470 175.166 176.600 0.060 0.000 1.025 41 K CA 0.467 56.707 56.287 -0.079 0.000 1.093 41 K CB -0.440 32.008 32.500 -0.088 0.000 0.873 41 K HN 0.492 nan 8.250 nan 0.000 0.483 42 Y N 5.061 125.253 120.300 -0.180 0.000 2.356 42 Y HA 0.307 4.853 4.550 -0.008 0.000 0.334 42 Y C 0.362 176.214 175.900 -0.080 0.000 0.958 42 Y CA -0.519 57.525 58.100 -0.092 0.000 1.196 42 Y CB 0.811 39.214 38.460 -0.096 0.000 1.137 42 Y HN 0.734 nan 8.280 nan 0.000 0.485 43 N N 3.660 121.959 118.700 -0.668 0.000 2.446 43 N HA -0.119 4.615 4.740 -0.009 0.000 0.179 43 N C -0.132 175.137 175.510 -0.401 0.000 1.054 43 N CA 0.763 53.542 53.050 -0.452 0.000 0.905 43 N CB -0.066 38.238 38.487 -0.304 0.000 0.973 43 N HN 0.752 nan 8.380 nan 0.000 0.448 44 N N -0.121 118.056 118.700 -0.872 0.000 2.806 44 N HA -0.178 4.556 4.740 -0.009 0.000 0.248 44 N C -0.073 175.327 175.510 -0.183 0.000 1.081 44 N CA 0.105 52.928 53.050 -0.378 0.000 0.680 44 N CB -1.586 36.965 38.487 0.107 0.000 0.941 44 N HN 0.152 nan 8.380 nan 0.000 0.554 45 Y N 0.132 120.281 120.300 -0.250 0.000 2.274 45 Y HA -0.076 4.468 4.550 -0.010 0.000 0.290 45 Y C 2.053 177.834 175.900 -0.198 0.000 1.145 45 Y CA 1.350 59.352 58.100 -0.163 0.000 1.203 45 Y CB -0.230 38.165 38.460 -0.108 0.000 0.984 45 Y HN 0.313 nan 8.280 nan 0.000 0.533 46 E N -0.674 119.423 120.200 -0.170 0.000 2.268 46 E HA 0.060 4.405 4.350 -0.009 0.000 0.195 46 E C 1.841 178.142 176.600 -0.499 0.000 0.995 46 E CA 0.865 56.993 56.400 -0.454 0.000 0.836 46 E CB -0.467 28.603 29.700 -1.050 0.000 0.763 46 E HN 0.427 nan 8.360 nan 0.000 0.491 47 G N 0.394 108.974 108.800 -0.365 0.000 2.198 47 G HA2 -0.289 3.666 3.960 -0.009 0.000 0.257 47 G HA3 -0.289 3.666 3.960 -0.009 0.000 0.257 47 G C -0.226 174.515 174.900 -0.264 0.000 1.042 47 G CA -0.117 44.843 45.100 -0.234 0.000 0.791 47 G HN 0.111 nan 8.290 nan 0.000 0.502 48 F N 0.138 119.900 119.950 -0.312 0.000 2.496 48 F HA 0.360 4.882 4.527 -0.008 0.000 0.344 48 F C 1.085 176.540 175.800 -0.576 0.000 1.155 48 F CA -0.710 56.981 58.000 -0.516 0.000 1.302 48 F CB 0.580 38.998 39.000 -0.970 0.000 1.159 48 F HN 0.058 nan 8.300 nan 0.000 0.595 49 D N 2.276 122.579 120.400 -0.163 0.000 2.563 49 D HA 0.153 4.787 4.640 -0.009 0.000 0.222 49 D C -0.871 175.405 176.300 -0.040 0.000 1.145 49 D CA -0.184 53.761 54.000 -0.091 0.000 1.001 49 D CB -0.703 40.094 40.800 -0.006 0.000 1.049 49 D HN 0.020 nan 8.370 nan 0.000 0.515 50 F N 0.826 120.799 119.950 0.038 0.000 2.456 50 F HA 0.091 4.611 4.527 -0.012 0.000 0.358 50 F C 2.160 177.988 175.800 0.046 0.000 1.095 50 F CA -0.815 57.163 58.000 -0.036 0.000 1.216 50 F CB 1.053 39.909 39.000 -0.240 0.000 1.125 50 F HN 0.198 nan 8.300 nan 0.000 0.549 51 S N 1.165 117.009 115.700 0.240 0.000 2.436 51 S HA 0.039 4.503 4.470 -0.009 0.000 0.228 51 S C 0.608 175.312 174.600 0.173 0.000 1.014 51 S CA 0.426 58.724 58.200 0.165 0.000 0.950 51 S CB -0.800 62.466 63.200 0.110 0.000 0.784 51 S HN 0.410 nan 8.310 nan 0.000 0.504 52 V N -0.122 119.912 119.914 0.200 0.000 3.036 52 V HA 0.631 4.745 4.120 -0.009 0.000 0.308 52 V C 0.147 176.425 176.094 0.307 0.000 1.070 52 V CA -1.006 61.416 62.300 0.203 0.000 1.056 52 V CB 1.062 32.983 31.823 0.164 0.000 1.084 52 V HN 0.256 nan 8.190 nan 0.000 0.471 53 S N 1.516 117.334 115.700 0.196 0.000 2.601 53 S HA 0.416 4.880 4.470 -0.009 0.000 0.271 53 S C 0.383 174.920 174.600 -0.105 0.000 1.305 53 S CA -0.505 57.760 58.200 0.107 0.000 1.022 53 S CB 1.055 64.286 63.200 0.053 0.000 0.940 53 S HN 0.981 nan 8.310 nan 0.000 0.525 54 S N 2.880 118.371 115.700 -0.348 0.000 2.580 54 S HA 0.259 4.724 4.470 -0.009 0.000 0.266 54 S C -2.114 172.284 174.600 -0.336 0.000 1.354 54 S CA -0.743 57.018 58.200 -0.731 0.000 1.008 54 S CB -0.436 62.484 63.200 -0.467 0.000 0.898 54 S HN 0.492 nan 8.310 nan 0.000 0.555 55 P HA 0.447 nan 4.420 nan 0.000 0.278 55 P C -1.304 175.647 177.300 -0.582 0.000 1.258 55 P CA -0.464 62.346 63.100 -0.485 0.000 0.811 55 P CB 0.325 31.847 31.700 -0.297 0.000 1.063 56 Y N -0.510 119.594 120.300 -0.327 0.000 2.468 56 Y HA 0.550 5.096 4.550 -0.007 0.000 0.342 56 Y C -0.301 175.177 175.900 -0.704 0.000 1.021 56 Y CA -0.358 57.542 58.100 -0.334 0.000 1.079 56 Y CB 1.254 39.672 38.460 -0.069 0.000 1.226 56 Y HN 0.283 nan 8.280 nan 0.000 0.460 57 Y N 0.022 120.133 120.300 -0.316 0.000 2.442 57 Y HA 0.388 4.931 4.550 -0.010 0.000 0.344 57 Y C -0.361 175.210 175.900 -0.549 0.000 0.976 57 Y CA -1.510 56.311 58.100 -0.466 0.000 1.040 57 Y CB 1.945 39.906 38.460 -0.832 0.000 1.228 57 Y HN 0.551 nan 8.280 nan 0.000 0.451 58 E N 3.358 123.481 120.200 -0.129 0.000 2.175 58 E HA 0.303 4.647 4.350 -0.009 0.000 0.278 58 E C -1.442 175.171 176.600 0.022 0.000 0.969 58 E CA -0.763 55.532 56.400 -0.176 0.000 0.796 58 E CB 2.178 31.790 29.700 -0.146 0.000 1.104 58 E HN 0.728 nan 8.360 nan 0.000 0.395 59 W N 4.763 125.938 121.300 -0.210 0.000 2.957 59 W HA 0.360 5.016 4.660 -0.008 0.000 0.336 59 W C -3.021 173.313 176.519 -0.308 0.000 1.087 59 W CA -2.628 54.638 57.345 -0.131 0.000 1.235 59 W CB 2.121 31.693 29.460 0.186 0.000 1.399 59 W HN 0.420 nan 8.180 nan 0.000 0.480 60 P HA 0.170 nan 4.420 nan 0.000 0.271 60 P C -0.611 176.198 177.300 -0.818 0.000 1.216 60 P CA 0.312 62.779 63.100 -1.055 0.000 0.771 60 P CB 1.184 31.989 31.700 -1.492 0.000 0.864 61 I N 3.828 124.089 120.570 -0.515 0.000 2.406 61 I HA 0.323 4.488 4.170 -0.009 0.000 0.290 61 I C -1.080 174.894 176.117 -0.238 0.000 0.999 61 I CA -1.039 60.027 61.300 -0.390 0.000 1.124 61 I CB 0.741 38.399 38.000 -0.571 0.000 1.289 61 I HN 0.104 nan 8.210 nan 0.000 0.441 62 L N 6.700 127.882 121.223 -0.068 0.000 2.289 62 L HA 0.342 4.677 4.340 -0.009 0.000 0.285 62 L C 1.484 178.498 176.870 0.240 0.000 1.049 62 L CA -0.456 54.426 54.840 0.070 0.000 0.804 62 L CB 1.848 43.940 42.059 0.055 0.000 1.195 62 L HN 0.753 nan 8.230 nan 0.000 0.428 63 S N -0.546 115.293 115.700 0.232 0.000 2.469 63 S HA -0.155 4.309 4.470 -0.009 0.000 0.238 63 S C 1.531 176.171 174.600 0.066 0.000 0.998 63 S CA 1.012 59.291 58.200 0.130 0.000 0.957 63 S CB -0.331 62.886 63.200 0.027 0.000 0.764 63 S HN 0.790 nan 8.310 nan 0.000 0.514 64 S N 0.123 115.870 115.700 0.078 0.000 2.558 64 S HA 0.466 4.930 4.470 -0.009 0.000 0.217 64 S C 1.732 176.369 174.600 0.063 0.000 0.975 64 S CA 0.346 58.577 58.200 0.052 0.000 0.912 64 S CB -0.517 62.709 63.200 0.043 0.000 0.776 64 S HN 1.281 nan 8.310 nan 0.000 0.526 65 G N 1.323 110.183 108.800 0.100 0.000 2.234 65 G HA2 -0.235 3.719 3.960 -0.009 0.000 0.260 65 G HA3 -0.235 3.719 3.960 -0.009 0.000 0.260 65 G C -0.346 174.602 174.900 0.081 0.000 0.987 65 G CA 0.254 45.413 45.100 0.099 0.000 0.625 65 G HN 0.561 nan 8.290 nan 0.000 0.532 66 D N 0.379 120.820 120.400 0.069 0.000 2.339 66 D HA 0.458 5.093 4.640 -0.009 0.000 0.245 66 D C 0.815 177.163 176.300 0.081 0.000 1.115 66 D CA -0.266 53.772 54.000 0.063 0.000 0.917 66 D CB 1.750 42.577 40.800 0.045 0.000 1.192 66 D HN 0.127 nan 8.370 nan 0.000 0.428 67 V N 2.257 122.231 119.914 0.100 0.000 2.614 67 V HA -0.079 4.035 4.120 -0.009 0.000 0.291 67 V C 0.157 176.342 176.094 0.151 0.000 1.049 67 V CA -0.451 61.950 62.300 0.168 0.000 1.038 67 V CB 0.247 32.196 31.823 0.211 0.000 0.980 67 V HN 0.395 nan 8.190 nan 0.000 0.481 68 Y N 4.473 124.759 120.300 -0.023 0.000 2.717 68 Y HA 0.095 4.639 4.550 -0.010 0.000 0.330 68 Y C 1.233 177.155 175.900 0.037 0.000 1.217 68 Y CA 0.697 58.689 58.100 -0.179 0.000 1.506 68 Y CB 0.816 38.840 38.460 -0.727 0.000 1.268 68 Y HN 0.717 nan 8.280 nan 0.000 0.561 69 S N 2.381 117.700 115.700 -0.635 0.000 3.031 69 S HA 0.454 4.918 4.470 -0.009 0.000 0.253 69 S C 0.792 175.103 174.600 -0.481 0.000 0.996 69 S CA -0.059 57.923 58.200 -0.363 0.000 1.098 69 S CB 0.160 63.278 63.200 -0.137 0.000 1.042 69 S HN 1.534 nan 8.310 nan 0.000 0.593 70 G N 0.146 108.322 108.800 -1.039 0.000 2.284 70 G HA2 -0.032 3.922 3.960 -0.009 0.000 0.201 70 G HA3 -0.032 3.922 3.960 -0.009 0.000 0.201 70 G C 0.646 175.428 174.900 -0.198 0.000 0.998 70 G CA -0.052 44.783 45.100 -0.441 0.000 0.651 70 G HN 0.986 nan 8.290 nan 0.000 0.489 71 G N 0.400 109.053 108.800 -0.246 0.000 2.624 71 G HA2 0.459 4.413 3.960 -0.009 0.000 0.217 71 G HA3 0.459 4.413 3.960 -0.009 0.000 0.217 71 G C 0.618 175.658 174.900 0.234 0.000 1.506 71 G CA 0.879 45.994 45.100 0.025 0.000 1.072 71 G HN 1.140 nan 8.290 nan 0.000 0.568 72 S N 1.142 116.950 115.700 0.179 0.000 2.537 72 S HA 0.209 4.673 4.470 -0.009 0.000 0.286 72 S C -0.510 174.228 174.600 0.230 0.000 1.299 72 S CA -0.686 57.619 58.200 0.176 0.000 1.067 72 S CB 1.141 64.400 63.200 0.100 0.000 0.864 72 S HN 0.368 nan 8.310 nan 0.000 0.494 73 P HA 0.195 nan 4.420 nan 0.000 0.221 73 P C 0.876 178.057 177.300 -0.199 0.000 1.155 73 P CA 1.048 63.989 63.100 -0.265 0.000 0.812 73 P CB -0.498 30.937 31.700 -0.442 0.000 0.801 74 G N -0.105 108.666 108.800 -0.049 0.000 2.698 74 G HA2 -0.031 3.923 3.960 -0.009 0.000 0.225 74 G HA3 -0.031 3.923 3.960 -0.009 0.000 0.225 74 G C 0.688 175.604 174.900 0.028 0.000 1.345 74 G CA -0.154 44.941 45.100 -0.008 0.000 0.871 74 G HN 0.344 nan 8.290 nan 0.000 0.540 75 A N -0.817 122.049 122.820 0.078 0.000 2.220 75 A HA 0.426 4.740 4.320 -0.009 0.000 0.211 75 A C 0.697 178.355 177.584 0.123 0.000 1.176 75 A CA 1.558 53.703 52.037 0.179 0.000 0.834 75 A CB 0.036 19.143 19.000 0.178 0.000 0.868 75 A HN 0.653 nan 8.150 nan 0.000 0.488 76 D N 0.691 121.100 120.400 0.016 0.000 2.175 76 D HA 0.544 5.178 4.640 -0.009 0.000 0.248 76 D C -0.151 175.998 176.300 -0.251 0.000 1.047 76 D CA -0.094 53.858 54.000 -0.079 0.000 0.883 76 D CB 1.105 41.883 40.800 -0.037 0.000 1.180 76 D HN 0.080 nan 8.370 nan 0.000 0.438 77 R N 0.428 120.725 120.500 -0.339 0.000 2.771 77 R HA 0.582 4.916 4.340 -0.009 0.000 0.274 77 R C -1.059 174.972 176.300 -0.448 0.000 0.987 77 R CA -1.012 54.828 56.100 -0.434 0.000 0.908 77 R CB 1.649 31.644 30.300 -0.509 0.000 1.213 77 R HN 0.181 nan 8.270 nan 0.000 0.468 78 V N 1.757 121.467 119.914 -0.339 0.000 2.459 78 V HA 0.396 4.511 4.120 -0.009 0.000 0.295 78 V C -0.262 175.687 176.094 -0.241 0.000 1.029 78 V CA -0.801 61.337 62.300 -0.271 0.000 0.874 78 V CB 2.069 33.847 31.823 -0.074 0.000 0.985 78 V HN 0.409 nan 8.190 nan 0.000 0.438 79 V N 6.484 126.159 119.914 -0.399 0.000 2.357 79 V HA 0.562 4.676 4.120 -0.009 0.000 0.284 79 V C -0.413 175.479 176.094 -0.337 0.000 1.018 79 V CA -0.465 61.519 62.300 -0.526 0.000 0.841 79 V CB 1.020 32.289 31.823 -0.922 0.000 0.991 79 V HN 0.764 nan 8.190 nan 0.000 0.437 80 F N 3.368 123.238 119.950 -0.133 0.000 2.598 80 F HA 0.862 5.382 4.527 -0.011 0.000 0.327 80 F C -0.126 175.764 175.800 0.150 0.000 1.057 80 F CA -1.198 56.781 58.000 -0.035 0.000 0.957 80 F CB 1.184 40.184 39.000 0.001 0.000 1.278 80 F HN 0.479 nan 8.300 nan 0.000 0.484 81 N N -0.337 118.585 118.700 0.371 0.000 2.604 81 N HA 0.223 4.957 4.740 -0.009 0.000 0.297 81 N C 0.484 176.266 175.510 0.454 0.000 1.266 81 N CA -0.511 52.748 53.050 0.350 0.000 0.961 81 N CB 0.483 39.120 38.487 0.250 0.000 1.166 81 N HN 0.805 nan 8.380 nan 0.000 0.601 82 E N -0.505 119.911 120.200 0.361 0.000 2.219 82 E HA -0.177 4.167 4.350 -0.009 0.000 0.198 82 E C 0.263 177.119 176.600 0.426 0.000 0.998 82 E CA 1.604 58.226 56.400 0.371 0.000 0.818 82 E CB -0.421 29.440 29.700 0.269 0.000 0.741 82 E HN 0.721 nan 8.360 nan 0.000 0.477 83 N N -0.065 118.795 118.700 0.267 0.000 2.322 83 N HA 0.016 4.750 4.740 -0.009 0.000 0.194 83 N C -0.354 175.100 175.510 -0.094 0.000 1.126 83 N CA 0.304 53.429 53.050 0.124 0.000 0.845 83 N CB 0.253 38.782 38.487 0.070 0.000 0.976 83 N HN 0.061 nan 8.380 nan 0.000 0.475 84 N N 1.500 120.104 118.700 -0.159 0.000 2.783 84 N HA -0.199 4.535 4.740 -0.009 0.000 0.247 84 N C -1.436 173.935 175.510 -0.232 0.000 1.089 84 N CA 0.701 53.398 53.050 -0.588 0.000 0.690 84 N CB -1.163 36.580 38.487 -1.240 0.000 0.991 84 N HN 0.414 nan 8.380 nan 0.000 0.552 85 Q N 0.172 119.958 119.800 -0.024 0.000 2.333 85 Q HA 0.452 4.787 4.340 -0.009 0.000 0.267 85 Q C -0.350 175.672 176.000 0.037 0.000 1.012 85 Q CA -1.102 54.698 55.803 -0.004 0.000 0.824 85 Q CB 1.925 30.681 28.738 0.030 0.000 1.290 85 Q HN 0.325 nan 8.270 nan 0.000 0.449 86 L N 1.825 123.043 121.223 -0.009 0.000 2.410 86 L HA 0.209 4.543 4.340 -0.009 0.000 0.273 86 L C 0.366 177.174 176.870 -0.103 0.000 1.144 86 L CA 0.764 55.580 54.840 -0.041 0.000 0.863 86 L CB 0.734 42.759 42.059 -0.057 0.000 1.140 86 L HN 0.868 nan 8.230 nan 0.000 0.463 87 A N 3.647 126.310 122.820 -0.263 0.000 1.973 87 A HA 0.682 4.997 4.320 -0.009 0.000 0.210 87 A C 0.883 178.129 177.584 -0.563 0.000 1.200 87 A CA 0.752 52.469 52.037 -0.534 0.000 0.707 87 A CB -0.331 18.004 19.000 -1.107 0.000 0.862 87 A HN 1.049 nan 8.150 nan 0.000 0.461 88 G N -2.272 106.210 108.800 -0.530 0.000 2.325 88 G HA2 0.442 4.396 3.960 -0.009 0.000 0.297 88 G HA3 0.442 4.396 3.960 -0.009 0.000 0.297 88 G C -1.775 172.850 174.900 -0.459 0.000 1.448 88 G CA -0.117 44.765 45.100 -0.363 0.000 0.838 88 G HN 0.532 nan 8.290 nan 0.000 0.579 89 V N 1.451 121.096 119.914 -0.449 0.000 2.409 89 V HA 0.705 4.819 4.120 -0.009 0.000 0.291 89 V C 0.498 176.355 176.094 -0.396 0.000 1.020 89 V CA -0.536 61.459 62.300 -0.508 0.000 0.848 89 V CB 0.852 32.253 31.823 -0.704 0.000 0.990 89 V HN 0.897 nan 8.190 nan 0.000 0.430 90 I N 1.565 121.869 120.570 -0.443 0.000 3.108 90 I HA 0.956 5.120 4.170 -0.009 0.000 0.312 90 I C -0.519 175.472 176.117 -0.210 0.000 1.095 90 I CA -0.515 60.552 61.300 -0.388 0.000 1.000 90 I CB 2.703 40.330 38.000 -0.622 0.000 1.229 90 I HN 0.553 nan 8.210 nan 0.000 0.454 91 T N -0.243 114.342 114.554 0.051 0.000 2.932 91 T HA 0.370 4.714 4.350 -0.009 0.000 0.318 91 T C 0.148 175.038 174.700 0.316 0.000 1.265 91 T CA -0.368 61.842 62.100 0.183 0.000 1.036 91 T CB 1.201 70.138 68.868 0.114 0.000 1.209 91 T HN 0.730 nan 8.240 nan 0.000 0.484 92 H N 1.847 121.080 119.070 0.271 0.000 2.470 92 H HA 0.127 4.676 4.556 -0.012 0.000 0.289 92 H C 0.849 176.212 175.328 0.058 0.000 1.033 92 H CA 0.843 56.915 56.048 0.041 0.000 1.331 92 H CB 0.012 29.734 29.762 -0.068 0.000 1.414 92 H HN 0.497 nan 8.280 nan 0.000 0.545 93 T N 0.478 115.148 114.554 0.194 0.000 2.793 93 T HA 0.253 4.597 4.350 -0.009 0.000 0.289 93 T C 1.242 176.010 174.700 0.113 0.000 0.956 93 T CA 0.911 63.087 62.100 0.126 0.000 1.177 93 T CB 0.334 69.264 68.868 0.103 0.000 0.897 93 T HN 0.641 nan 8.240 nan 0.000 0.533 94 G N 2.188 111.042 108.800 0.090 0.000 2.194 94 G HA2 -0.047 3.907 3.960 -0.009 0.000 0.236 94 G HA3 -0.047 3.907 3.960 -0.009 0.000 0.236 94 G C 0.191 175.146 174.900 0.091 0.000 0.987 94 G CA -0.122 45.027 45.100 0.082 0.000 0.635 94 G HN 1.127 nan 8.290 nan 0.000 0.520 95 A N -0.004 122.882 122.820 0.110 0.000 2.311 95 A HA 0.871 5.185 4.320 -0.009 0.000 0.334 95 A C 0.459 178.083 177.584 0.067 0.000 1.139 95 A CA 0.555 52.657 52.037 0.108 0.000 0.830 95 A CB 1.208 20.303 19.000 0.159 0.000 1.234 95 A HN 0.940 nan 8.150 nan 0.000 0.483 96 S N 0.197 115.926 115.700 0.049 0.000 2.586 96 S HA 0.555 5.019 4.470 -0.009 0.000 0.274 96 S C 1.234 175.833 174.600 -0.003 0.000 1.281 96 S CA 0.309 58.520 58.200 0.019 0.000 1.035 96 S CB 0.999 64.209 63.200 0.016 0.000 0.962 96 S HN 2.109 nan 8.310 nan 0.000 0.512 97 G N 3.323 112.105 108.800 -0.029 0.000 2.660 97 G HA2 -0.331 3.623 3.960 -0.009 0.000 0.321 97 G HA3 -0.331 3.623 3.960 -0.009 0.000 0.321 97 G C 0.386 175.217 174.900 -0.115 0.000 1.246 97 G CA 0.493 45.558 45.100 -0.058 0.000 1.000 97 G HN 0.683 nan 8.290 nan 0.000 0.550 98 N N 2.401 121.044 118.700 -0.095 0.000 2.268 98 N HA 0.083 4.817 4.740 -0.009 0.000 0.204 98 N C 0.406 175.887 175.510 -0.048 0.000 1.124 98 N CA 0.002 52.967 53.050 -0.142 0.000 0.838 98 N CB -0.149 38.299 38.487 -0.065 0.000 0.994 98 N HN 0.413 nan 8.380 nan 0.000 0.489 99 N N 0.350 119.048 118.700 -0.002 0.000 2.354 99 N HA 0.220 4.954 4.740 -0.009 0.000 0.246 99 N C -0.290 175.218 175.510 -0.003 0.000 1.285 99 N CA 0.344 53.419 53.050 0.042 0.000 0.925 99 N CB 0.474 39.009 38.487 0.080 0.000 1.174 99 N HN -0.091 nan 8.380 nan 0.000 0.478 100 F N -1.023 119.065 119.950 0.230 0.000 2.631 100 F HA 0.591 5.110 4.527 -0.013 0.000 0.328 100 F C 0.167 176.175 175.800 0.346 0.000 1.067 100 F CA -0.858 57.277 58.000 0.224 0.000 0.969 100 F CB 1.397 40.562 39.000 0.275 0.000 1.332 100 F HN 0.158 nan 8.300 nan 0.000 0.490 101 V N -1.937 118.303 119.914 0.543 0.000 3.049 101 V HA 0.578 4.692 4.120 -0.009 0.000 0.309 101 V C -0.858 175.306 176.094 0.116 0.000 1.148 101 V CA -1.066 61.474 62.300 0.401 0.000 0.990 101 V CB 1.755 33.717 31.823 0.232 0.000 1.039 101 V HN 0.744 nan 8.190 nan 0.000 0.430 102 E N 0.859 120.984 120.200 -0.125 0.000 2.354 102 E HA 0.330 4.674 4.350 -0.009 0.000 0.269 102 E C -0.775 175.774 176.600 -0.085 0.000 1.036 102 E CA -0.415 55.799 56.400 -0.310 0.000 0.876 102 E CB 1.408 30.868 29.700 -0.400 0.000 1.009 102 E HN 0.854 nan 8.360 nan 0.000 0.416 103 c N 3.261 121.824 118.600 -0.060 0.000 2.576 103 c HA 0.145 4.709 4.570 -0.009 0.000 0.401 103 c C 1.223 175.371 174.090 0.096 0.000 1.314 103 c CA -0.620 55.739 56.329 0.050 0.000 1.855 103 c CB -0.700 41.863 42.510 0.088 0.000 2.537 103 c HN 0.704 nan 8.230 nan 0.000 0.578 104 T N 0.000 114.599 114.554 0.074 0.000 3.816 104 T HA 0.000 4.344 4.350 -0.009 0.000 0.228 104 T CA 0.000 62.127 62.100 0.045 0.000 1.349 104 T CB 0.000 68.883 68.868 0.025 0.000 0.612 104 T HN 0.000 nan 8.240 nan 0.000 0.658