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 1q86_1_4 DATA FIRST_RESID 1 DATA SEQUENCE MQMPRRFNTY CPHCNEHQEH EVEKVRSGRQ TGMKWIDRQR ERNSGIGNDG DATA SEQUENCE KFSKVPGGDK PTKKTDLKYR CGECGKAHLR EGWRAGRLEF QE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.298 176.300 -0.004 0.000 1.140 1 M CA 0.000 55.320 55.300 0.033 0.000 0.988 1 M CB 0.000 32.658 32.600 0.097 0.000 1.302 2 Q N 1.439 121.238 119.800 -0.002 0.000 2.205 2 Q HA 0.810 5.150 4.340 0.000 0.000 0.249 2 Q C -1.401 174.582 176.000 -0.029 0.000 0.948 2 Q CA -0.370 55.419 55.803 -0.023 0.000 0.895 2 Q CB 2.383 31.122 28.738 0.003 0.000 1.249 2 Q HN 0.853 nan 8.270 nan 0.000 0.458 3 M N 2.473 122.038 119.600 -0.059 0.000 2.294 3 M HA 0.308 4.788 4.480 0.000 0.000 0.280 3 M C -2.700 173.674 176.300 0.125 0.000 1.085 3 M CA -1.636 53.656 55.300 -0.014 0.000 0.969 3 M CB 2.679 35.201 32.600 -0.130 0.000 1.770 3 M HN 0.188 nan 8.290 nan 0.000 0.485 4 P HA 0.050 nan 4.420 nan 0.000 0.267 4 P C -0.495 177.080 177.300 0.459 0.000 1.205 4 P CA 0.140 63.427 63.100 0.311 0.000 0.765 4 P CB 0.952 32.841 31.700 0.315 0.000 0.828 5 R N 4.233 124.955 120.500 0.371 0.000 2.120 5 R HA -0.044 4.296 4.340 0.000 0.000 0.234 5 R C 0.604 177.019 176.300 0.193 0.000 1.123 5 R CA 1.533 57.813 56.100 0.300 0.000 0.975 5 R CB 0.072 30.456 30.300 0.140 0.000 0.866 5 R HN 0.498 nan 8.270 nan 0.000 0.446 6 R N -1.065 119.552 120.500 0.195 0.000 2.725 6 R HA 0.435 4.775 4.340 0.000 0.000 0.277 6 R C -1.388 175.044 176.300 0.219 0.000 0.987 6 R CA -0.685 55.465 56.100 0.085 0.000 0.901 6 R CB 2.030 32.360 30.300 0.050 0.000 1.207 6 R HN 0.094 nan 8.270 nan 0.000 0.463 7 F N -1.758 118.293 119.950 0.169 0.000 2.769 7 F HA 0.398 4.925 4.527 0.000 0.000 0.313 7 F C -1.581 174.324 175.800 0.174 0.000 1.146 7 F CA -1.376 56.715 58.000 0.152 0.000 0.934 7 F CB 0.841 39.928 39.000 0.144 0.000 1.283 7 F HN 0.211 nan 8.300 nan 0.000 0.443 8 N N 1.236 120.205 118.700 0.449 0.000 2.530 8 N HA 0.563 5.303 4.740 0.000 0.000 0.273 8 N C -0.504 175.267 175.510 0.436 0.000 1.173 8 N CA 0.398 53.665 53.050 0.361 0.000 0.967 8 N CB 1.629 40.298 38.487 0.304 0.000 1.109 8 N HN 0.905 nan 8.380 nan 0.000 0.453 9 T N 0.329 115.001 114.554 0.197 0.000 2.800 9 T HA 0.066 4.416 4.350 0.000 0.000 0.327 9 T C -1.627 172.764 174.700 -0.515 0.000 1.838 9 T CA -0.698 61.316 62.100 -0.143 0.000 1.024 9 T CB -0.129 68.824 68.868 0.143 0.000 1.755 9 T HN 0.314 nan 8.240 nan 0.000 0.507 10 Y N 2.343 122.081 120.300 -0.936 0.000 2.620 10 Y HA 0.424 4.974 4.550 0.000 0.000 0.330 10 Y C 0.571 176.236 175.900 -0.392 0.000 1.186 10 Y CA -0.216 57.531 58.100 -0.588 0.000 1.467 10 Y CB 0.208 38.469 38.460 -0.333 0.000 1.262 10 Y HN 0.757 nan 8.280 nan 0.000 0.550 11 C N 10.730 129.622 119.300 -0.680 0.000 2.251 11 C HA 0.421 4.881 4.460 0.000 0.000 0.323 11 C C -1.064 173.336 174.990 -0.982 0.000 1.241 11 C CA -2.357 56.342 59.018 -0.532 0.000 1.601 11 C CB 0.180 27.864 27.740 -0.093 0.000 2.251 11 C HN 0.837 nan 8.230 nan 0.000 0.488 12 P HA -0.180 nan 4.420 nan 0.000 0.221 12 P C 0.932 177.931 177.300 -0.502 0.000 1.145 12 P CA 1.728 64.422 63.100 -0.676 0.000 0.795 12 P CB 0.016 31.393 31.700 -0.538 0.000 0.775 13 H N -0.629 118.312 119.070 -0.214 0.000 2.273 13 H HA 0.041 4.597 4.556 0.000 0.000 0.311 13 H C 2.466 177.720 175.328 -0.123 0.000 1.057 13 H CA 0.830 56.809 56.048 -0.114 0.000 1.360 13 H CB -1.234 28.487 29.762 -0.068 0.000 1.414 13 H HN 0.142 nan 8.280 nan 0.000 0.516 14 C N 0.900 120.184 119.300 -0.026 0.000 2.403 14 C HA -0.141 4.319 4.460 0.000 0.000 0.279 14 C C 1.461 176.407 174.990 -0.073 0.000 1.269 14 C CA 1.094 60.082 59.018 -0.051 0.000 1.774 14 C CB -1.071 26.628 27.740 -0.068 0.000 1.993 14 C HN 0.723 nan 8.230 nan 0.000 0.496 15 N N 1.147 119.720 118.700 -0.212 0.000 2.815 15 N HA -0.164 4.576 4.740 0.000 0.000 0.249 15 N C -0.444 175.141 175.510 0.125 0.000 1.114 15 N CA 1.513 54.509 53.050 -0.090 0.000 0.717 15 N CB -1.110 37.418 38.487 0.067 0.000 1.074 15 N HN 0.913 nan 8.380 nan 0.000 0.555 16 E N -1.360 118.833 120.200 -0.012 0.000 2.378 16 E HA 0.231 4.581 4.350 0.000 0.000 0.283 16 E C -1.252 175.469 176.600 0.202 0.000 0.979 16 E CA -0.825 55.708 56.400 0.221 0.000 0.795 16 E CB 0.437 30.220 29.700 0.138 0.000 1.221 16 E HN 0.143 nan 8.360 nan 0.000 0.428 17 H N 1.257 120.448 119.070 0.201 0.000 3.070 17 H HA 0.172 4.728 4.556 0.000 0.000 0.313 17 H C -0.476 174.926 175.328 0.123 0.000 0.997 17 H CA 1.147 57.306 56.048 0.185 0.000 1.438 17 H CB 0.617 30.483 29.762 0.172 0.000 1.455 17 H HN 0.389 nan 8.280 nan 0.000 0.575 18 Q N 1.167 121.076 119.800 0.183 0.000 2.590 18 Q HA 0.168 4.508 4.340 0.000 0.000 0.295 18 Q C -0.831 175.229 176.000 0.100 0.000 0.973 18 Q CA -0.980 54.876 55.803 0.089 0.000 0.768 18 Q CB 2.350 31.066 28.738 -0.037 0.000 1.479 18 Q HN 0.681 nan 8.270 nan 0.000 0.419 19 E N 1.290 121.502 120.200 0.020 0.000 2.265 19 E HA 0.064 4.414 4.350 0.000 0.000 0.272 19 E C -1.110 175.423 176.600 -0.111 0.000 1.067 19 E CA 0.177 56.587 56.400 0.016 0.000 0.900 19 E CB 0.395 30.099 29.700 0.007 0.000 1.017 19 E HN 0.382 nan 8.360 nan 0.000 0.431 20 H N 2.400 121.360 119.070 -0.182 0.000 2.567 20 H HA 0.310 4.866 4.556 0.000 0.000 0.345 20 H C -0.470 174.698 175.328 -0.267 0.000 1.169 20 H CA -0.656 55.273 56.048 -0.199 0.000 1.227 20 H CB 1.336 30.984 29.762 -0.190 0.000 1.607 20 H HN 0.466 nan 8.280 nan 0.000 0.534 21 E N 1.712 121.885 120.200 -0.044 0.000 2.210 21 E HA 0.382 4.732 4.350 0.000 0.000 0.266 21 E C -1.330 175.228 176.600 -0.069 0.000 0.883 21 E CA -0.786 55.570 56.400 -0.074 0.000 0.761 21 E CB 1.552 31.210 29.700 -0.070 0.000 1.156 21 E HN 0.312 nan 8.360 nan 0.000 0.412 22 V N 3.903 123.785 119.914 -0.054 0.000 2.481 22 V HA 0.419 4.539 4.120 0.000 0.000 0.286 22 V C 0.066 176.022 176.094 -0.230 0.000 1.042 22 V CA -0.403 61.855 62.300 -0.070 0.000 0.928 22 V CB 1.399 33.372 31.823 0.250 0.000 0.986 22 V HN 0.717 nan 8.190 nan 0.000 0.462 23 E N 3.154 123.207 120.200 -0.244 0.000 2.383 23 E HA 0.443 4.793 4.350 0.000 0.000 0.275 23 E C -1.255 175.255 176.600 -0.151 0.000 0.918 23 E CA -0.955 55.266 56.400 -0.297 0.000 0.764 23 E CB 2.195 31.759 29.700 -0.226 0.000 1.252 23 E HN 0.593 nan 8.360 nan 0.000 0.449 24 K N 1.767 122.107 120.400 -0.100 0.000 2.297 24 K HA 0.219 4.539 4.320 0.000 0.000 0.286 24 K C -0.537 176.030 176.600 -0.056 0.000 1.053 24 K CA -0.502 55.773 56.287 -0.019 0.000 0.940 24 K CB 1.390 33.914 32.500 0.040 0.000 1.019 24 K HN 0.269 nan 8.250 nan 0.000 0.475 25 V N 5.246 125.128 119.914 -0.054 0.000 2.420 25 V HA -0.056 4.064 4.120 0.000 0.000 0.274 25 V C 0.684 176.757 176.094 -0.035 0.000 1.003 25 V CA 0.401 62.673 62.300 -0.047 0.000 1.092 25 V CB -0.575 31.224 31.823 -0.039 0.000 1.002 25 V HN 0.620 nan 8.190 nan 0.000 0.473 26 R N 3.573 124.052 120.500 -0.035 0.000 2.389 26 R HA 0.277 4.617 4.340 0.000 0.000 0.295 26 R C 0.432 176.720 176.300 -0.020 0.000 1.075 26 R CA -0.290 55.794 56.100 -0.027 0.000 1.005 26 R CB 0.638 30.919 30.300 -0.030 0.000 0.987 26 R HN 0.680 nan 8.270 nan 0.000 0.452 27 S N 1.381 117.072 115.700 -0.015 0.000 2.537 27 S HA 0.068 4.538 4.470 0.000 0.000 0.286 27 S C 0.681 175.276 174.600 -0.008 0.000 1.299 27 S CA -0.410 57.785 58.200 -0.009 0.000 1.067 27 S CB 1.030 64.226 63.200 -0.007 0.000 0.864 27 S HN 0.721 nan 8.310 nan 0.000 0.494 28 G N 1.875 110.673 108.800 -0.004 0.000 2.539 28 G HA2 0.373 4.333 3.960 0.000 0.000 0.258 28 G HA3 0.373 4.333 3.960 0.000 0.000 0.258 28 G C -0.190 174.710 174.900 -0.001 0.000 1.202 28 G CA -0.615 44.484 45.100 -0.003 0.000 0.851 28 G HN 0.647 nan 8.290 nan 0.000 0.556 29 R N -0.017 120.482 120.500 -0.002 0.000 2.457 29 R HA 0.236 4.576 4.340 0.000 0.000 0.284 29 R C 0.178 176.479 176.300 0.002 0.000 1.024 29 R CA -0.422 55.677 56.100 -0.001 0.000 1.025 29 R CB 0.722 31.019 30.300 -0.004 0.000 1.063 29 R HN 0.599 nan 8.270 nan 0.000 0.493 30 Q N 0.638 120.439 119.800 0.002 0.000 2.299 30 Q HA 0.082 4.422 4.340 0.000 0.000 0.246 30 Q C 0.809 176.809 176.000 0.001 0.000 0.935 30 Q CA 0.020 55.825 55.803 0.004 0.000 0.887 30 Q CB 1.684 30.424 28.738 0.004 0.000 1.223 30 Q HN 0.788 nan 8.270 nan 0.000 0.439 31 T N -2.446 112.110 114.554 0.003 0.000 3.044 31 T HA 0.141 4.491 4.350 0.000 0.000 0.255 31 T C 1.212 175.908 174.700 -0.006 0.000 1.073 31 T CA 0.401 62.501 62.100 0.000 0.000 1.125 31 T CB 0.023 68.894 68.868 0.006 0.000 0.908 31 T HN 0.943 nan 8.240 nan 0.000 0.480 32 G N 1.486 110.282 108.800 -0.007 0.000 2.198 32 G HA2 -0.238 3.722 3.960 0.000 0.000 0.257 32 G HA3 -0.238 3.722 3.960 0.000 0.000 0.257 32 G C 0.398 175.284 174.900 -0.023 0.000 1.042 32 G CA 0.533 45.621 45.100 -0.021 0.000 0.791 32 G HN 0.560 nan 8.290 nan 0.000 0.502 33 M N -1.682 117.915 119.600 -0.006 0.000 2.289 33 M HA 0.246 4.726 4.480 0.000 0.000 0.335 33 M C 1.038 177.354 176.300 0.026 0.000 0.961 33 M CA -0.281 55.020 55.300 0.002 0.000 1.018 33 M CB 0.595 33.199 32.600 0.008 0.000 1.678 33 M HN 0.040 nan 8.290 nan 0.000 0.589 34 K N 0.069 120.492 120.400 0.038 0.000 2.156 34 K HA -0.047 4.273 4.320 0.000 0.000 0.242 34 K C 0.439 177.111 176.600 0.119 0.000 1.033 34 K CA 0.187 56.529 56.287 0.093 0.000 0.878 34 K CB 0.226 32.787 32.500 0.102 0.000 1.057 34 K HN 0.196 nan 8.250 nan 0.000 0.505 35 W N 1.115 122.424 121.300 0.015 0.000 2.355 35 W HA -0.164 4.496 4.660 0.000 0.000 0.309 35 W C 1.515 178.052 176.519 0.030 0.000 1.206 35 W CA 1.023 58.380 57.345 0.020 0.000 1.284 35 W CB -0.291 29.185 29.460 0.027 0.000 1.145 35 W HN 0.546 nan 8.180 nan 0.000 0.502 36 I N 1.622 122.162 120.570 -0.050 0.000 2.248 36 I HA -0.338 3.832 4.170 0.000 0.000 0.248 36 I C 1.943 177.862 176.117 -0.330 0.000 1.107 36 I CA 2.168 63.291 61.300 -0.295 0.000 1.373 36 I CB -0.704 37.331 38.000 0.058 0.000 1.055 36 I HN 0.028 nan 8.210 nan 0.000 0.418 37 D N 0.134 120.412 120.400 -0.203 0.000 2.117 37 D HA -0.160 4.480 4.640 0.000 0.000 0.198 37 D C 2.255 178.383 176.300 -0.287 0.000 0.982 37 D CA 1.110 54.984 54.000 -0.210 0.000 0.828 37 D CB -0.235 40.499 40.800 -0.110 0.000 0.967 37 D HN 0.463 nan 8.370 nan 0.000 0.464 38 R N 0.701 121.030 120.500 -0.285 0.000 2.115 38 R HA -0.087 4.253 4.340 0.000 0.000 0.230 38 R C 2.328 178.410 176.300 -0.363 0.000 1.111 38 R CA 0.658 56.601 56.100 -0.261 0.000 0.976 38 R CB -0.294 29.904 30.300 -0.170 0.000 0.870 38 R HN 0.274 nan 8.270 nan 0.000 0.445 39 Q N 1.217 120.672 119.800 -0.575 0.000 2.119 39 Q HA -0.149 4.191 4.340 0.000 0.000 0.201 39 Q C 2.221 177.871 176.000 -0.583 0.000 0.972 39 Q CA 1.160 56.645 55.803 -0.529 0.000 0.847 39 Q CB 0.094 28.385 28.738 -0.745 0.000 0.903 39 Q HN 0.220 nan 8.270 nan 0.000 0.433 40 R N 0.353 120.320 120.500 -0.888 0.000 2.070 40 R HA -0.177 4.163 4.340 0.000 0.000 0.233 40 R C 1.971 177.860 176.300 -0.684 0.000 1.137 40 R CA 1.975 57.248 56.100 -1.378 0.000 0.945 40 R CB -0.067 29.601 30.300 -1.054 0.000 0.845 40 R HN 0.333 nan 8.270 nan 0.000 0.430 41 E N -0.146 119.798 120.200 -0.427 0.000 2.023 41 E HA -0.245 4.105 4.350 0.000 0.000 0.196 41 E C 2.281 178.758 176.600 -0.204 0.000 1.003 41 E CA 1.223 57.469 56.400 -0.257 0.000 0.809 41 E CB -0.179 29.409 29.700 -0.186 0.000 0.755 41 E HN 0.277 nan 8.360 nan 0.000 0.449 42 R N 0.559 120.942 120.500 -0.195 0.000 2.097 42 R HA -0.163 4.177 4.340 0.000 0.000 0.236 42 R C 1.952 178.201 176.300 -0.085 0.000 1.135 42 R CA 1.758 57.786 56.100 -0.119 0.000 0.934 42 R CB -0.228 30.010 30.300 -0.103 0.000 0.846 42 R HN 0.120 nan 8.270 nan 0.000 0.431 43 N N 0.090 118.735 118.700 -0.092 0.000 2.459 43 N HA -0.031 4.709 4.740 0.000 0.000 0.181 43 N C -0.152 175.372 175.510 0.024 0.000 1.046 43 N CA 0.525 53.582 53.050 0.012 0.000 0.904 43 N CB 0.177 38.760 38.487 0.159 0.000 0.964 43 N HN 0.003 nan 8.380 nan 0.000 0.444 44 S N -0.100 115.567 115.700 -0.055 0.000 2.474 44 S HA 0.586 5.056 4.470 0.000 0.000 0.276 44 S C 0.775 175.364 174.600 -0.019 0.000 1.227 44 S CA -0.503 57.685 58.200 -0.020 0.000 1.050 44 S CB 1.407 64.559 63.200 -0.080 0.000 0.939 44 S HN 0.387 nan 8.310 nan 0.000 0.490 45 G N 2.022 110.825 108.800 0.006 0.000 3.253 45 G HA2 0.557 4.517 3.960 0.000 0.000 0.175 45 G HA3 0.557 4.517 3.960 0.000 0.000 0.175 45 G C -0.677 174.226 174.900 0.005 0.000 1.098 45 G CA -0.870 44.230 45.100 0.000 0.000 0.790 45 G HN 0.611 nan 8.290 nan 0.000 0.648 46 I N 2.007 122.580 120.570 0.005 0.000 2.556 46 I HA 0.419 4.589 4.170 0.000 0.000 0.284 46 I C 1.161 177.284 176.117 0.010 0.000 1.114 46 I CA 1.225 62.528 61.300 0.005 0.000 1.418 46 I CB 0.255 38.258 38.000 0.004 0.000 1.394 46 I HN 1.101 nan 8.210 nan 0.000 0.552 47 G N 5.269 114.075 108.800 0.009 0.000 2.681 47 G HA2 -0.283 3.677 3.960 0.000 0.000 0.220 47 G HA3 -0.283 3.677 3.960 0.000 0.000 0.220 47 G C -0.303 174.607 174.900 0.017 0.000 1.353 47 G CA -0.475 44.631 45.100 0.011 0.000 0.872 47 G HN 0.856 nan 8.290 nan 0.000 0.557 48 N N 0.764 119.474 118.700 0.017 0.000 2.412 48 N HA 0.228 4.968 4.740 0.000 0.000 0.254 48 N C 0.506 176.037 175.510 0.036 0.000 1.232 48 N CA 0.776 53.840 53.050 0.022 0.000 0.880 48 N CB 0.422 38.918 38.487 0.014 0.000 1.076 48 N HN 0.428 nan 8.380 nan 0.000 0.458 49 D N 3.014 123.447 120.400 0.055 0.000 2.460 49 D HA 0.184 4.824 4.640 0.000 0.000 0.229 49 D C 1.344 177.700 176.300 0.092 0.000 1.170 49 D CA 0.553 54.613 54.000 0.101 0.000 0.827 49 D CB -0.537 40.353 40.800 0.151 0.000 0.973 49 D HN 0.768 nan 8.370 nan 0.000 0.496 50 G N 2.965 111.780 108.800 0.025 0.000 2.622 50 G HA2 -0.460 3.500 3.960 0.000 0.000 0.307 50 G HA3 -0.460 3.500 3.960 0.000 0.000 0.307 50 G C 1.218 176.060 174.900 -0.097 0.000 1.226 50 G CA 0.845 45.923 45.100 -0.036 0.000 0.997 50 G HN 0.418 nan 8.290 nan 0.000 0.551 51 K N -0.022 120.230 120.400 -0.246 0.000 2.152 51 K HA 0.071 4.391 4.320 0.000 0.000 0.206 51 K C 2.292 178.705 176.600 -0.310 0.000 1.048 51 K CA 2.262 58.345 56.287 -0.341 0.000 0.933 51 K CB -0.354 31.829 32.500 -0.528 0.000 0.721 51 K HN 0.450 nan 8.250 nan 0.000 0.447 52 F N 1.765 121.701 119.950 -0.024 0.000 2.771 52 F HA 0.036 4.563 4.527 0.000 0.000 0.299 52 F C 1.509 177.294 175.800 -0.024 0.000 1.177 52 F CA 0.113 58.094 58.000 -0.032 0.000 1.450 52 F CB 0.241 39.213 39.000 -0.047 0.000 1.114 52 F HN 0.006 nan 8.300 nan 0.000 0.587 53 S N -0.988 114.766 115.700 0.089 0.000 2.540 53 S HA 0.090 4.560 4.470 0.000 0.000 0.218 53 S C 0.773 175.390 174.600 0.028 0.000 0.977 53 S CA -0.238 57.996 58.200 0.057 0.000 0.918 53 S CB 0.047 63.270 63.200 0.037 0.000 0.806 53 S HN 0.181 nan 8.310 nan 0.000 0.496 54 K N 1.581 121.989 120.400 0.013 0.000 2.118 54 K HA 0.464 4.784 4.320 0.000 0.000 0.240 54 K C -0.242 176.367 176.600 0.015 0.000 1.035 54 K CA -0.390 55.898 56.287 0.002 0.000 0.899 54 K CB 0.795 33.285 32.500 -0.018 0.000 1.085 54 K HN 0.088 nan 8.250 nan 0.000 0.498 55 V N -1.552 118.368 119.914 0.009 0.000 2.760 55 V HA 0.359 4.479 4.120 0.000 0.000 0.309 55 V C -2.585 173.514 176.094 0.008 0.000 1.077 55 V CA -2.326 59.981 62.300 0.012 0.000 0.910 55 V CB 0.803 32.632 31.823 0.010 0.000 1.008 55 V HN 0.665 nan 8.190 nan 0.000 0.424 56 P HA -0.028 nan 4.420 nan 0.000 0.262 56 P C 1.177 178.479 177.300 0.005 0.000 1.118 56 P CA 1.532 64.637 63.100 0.008 0.000 0.754 56 P CB 0.052 31.757 31.700 0.008 0.000 0.706 57 G N 1.986 110.788 108.800 0.004 0.000 2.844 57 G HA2 0.269 4.229 3.960 0.000 0.000 0.211 57 G HA3 0.269 4.229 3.960 0.000 0.000 0.211 57 G C 0.613 175.514 174.900 0.002 0.000 1.368 57 G CA 0.983 46.084 45.100 0.002 0.000 0.815 57 G HN 0.942 nan 8.290 nan 0.000 0.649 58 G N -2.090 106.711 108.800 0.001 0.000 2.393 58 G HA2 0.449 4.409 3.960 0.000 0.000 0.264 58 G HA3 0.449 4.409 3.960 0.000 0.000 0.264 58 G C -2.265 172.635 174.900 -0.000 0.000 1.221 58 G CA -0.047 45.053 45.100 0.001 0.000 0.912 58 G HN 0.351 nan 8.290 nan 0.000 0.483 59 D N -0.015 120.384 120.400 -0.001 0.000 2.645 59 D HA 0.571 5.211 4.640 0.000 0.000 0.228 59 D C -0.726 175.573 176.300 -0.002 0.000 1.148 59 D CA -0.486 53.512 54.000 -0.003 0.000 0.860 59 D CB 2.734 43.532 40.800 -0.004 0.000 1.548 59 D HN 0.322 nan 8.370 nan 0.000 0.460 60 K N 1.490 121.888 120.400 -0.004 0.000 2.098 60 K HA 0.337 4.657 4.320 0.000 0.000 0.261 60 K C -1.434 175.164 176.600 -0.004 0.000 0.987 60 K CA -1.534 54.752 56.287 -0.002 0.000 0.916 60 K CB 0.821 33.319 32.500 -0.003 0.000 1.039 60 K HN 0.040 nan 8.250 nan 0.000 0.455 61 P HA -0.089 nan 4.420 nan 0.000 0.219 61 P C -0.602 176.695 177.300 -0.005 0.000 1.146 61 P CA 1.039 64.138 63.100 -0.002 0.000 0.808 61 P CB 0.334 32.035 31.700 0.001 0.000 0.779 62 T N 0.297 114.847 114.554 -0.007 0.000 2.993 62 T HA 0.304 4.654 4.350 0.000 0.000 0.312 62 T C -0.442 174.245 174.700 -0.023 0.000 1.115 62 T CA -0.861 61.230 62.100 -0.014 0.000 1.027 62 T CB 2.376 71.239 68.868 -0.008 0.000 1.116 62 T HN -0.175 nan 8.240 nan 0.000 0.464 63 K N 1.954 122.330 120.400 -0.039 0.000 2.090 63 K HA 0.531 4.851 4.320 0.000 0.000 0.249 63 K C 0.163 176.712 176.600 -0.084 0.000 0.995 63 K CA -0.722 55.534 56.287 -0.051 0.000 0.914 63 K CB 1.518 33.985 32.500 -0.055 0.000 1.057 63 K HN 0.464 nan 8.250 nan 0.000 0.462 64 K N 0.499 120.845 120.400 -0.091 0.000 2.098 64 K HA 0.186 4.506 4.320 0.000 0.000 0.244 64 K C -0.028 176.429 176.600 -0.239 0.000 1.014 64 K CA -0.343 55.857 56.287 -0.145 0.000 0.917 64 K CB 0.613 33.066 32.500 -0.079 0.000 1.072 64 K HN 0.345 nan 8.250 nan 0.000 0.477 65 T N 1.622 115.919 114.554 -0.427 0.000 2.799 65 T HA -0.011 4.339 4.350 0.000 0.000 0.296 65 T C -0.522 174.006 174.700 -0.287 0.000 0.947 65 T CA 0.273 62.048 62.100 -0.541 0.000 1.141 65 T CB 0.042 68.166 68.868 -1.240 0.000 0.891 65 T HN 0.359 nan 8.240 nan 0.000 0.533 66 D N 5.094 125.377 120.400 -0.195 0.000 2.460 66 D HA 0.352 4.992 4.640 0.000 0.000 0.268 66 D C -0.423 175.817 176.300 -0.100 0.000 1.153 66 D CA -0.329 53.607 54.000 -0.107 0.000 0.929 66 D CB -0.143 40.612 40.800 -0.076 0.000 1.015 66 D HN 0.387 nan 8.370 nan 0.000 0.502 67 L N 1.175 122.327 121.223 -0.118 0.000 2.313 67 L HA 0.580 4.920 4.340 0.000 0.000 0.268 67 L C 0.493 177.195 176.870 -0.280 0.000 1.010 67 L CA -1.039 53.675 54.840 -0.210 0.000 0.814 67 L CB 1.859 43.721 42.059 -0.329 0.000 1.304 67 L HN -0.128 nan 8.230 nan 0.000 0.441 68 K N 0.914 121.094 120.400 -0.366 0.000 2.345 68 K HA 0.475 4.795 4.320 0.000 0.000 0.255 68 K C -1.801 174.530 176.600 -0.448 0.000 0.934 68 K CA -0.605 55.514 56.287 -0.279 0.000 0.801 68 K CB 1.882 34.300 32.500 -0.136 0.000 1.137 68 K HN 0.300 nan 8.250 nan 0.000 0.424 69 Y N 1.912 122.139 120.300 -0.122 0.000 2.342 69 Y HA 0.321 4.871 4.550 0.000 0.000 0.338 69 Y C 0.203 176.184 175.900 0.136 0.000 0.965 69 Y CA -0.771 57.285 58.100 -0.073 0.000 1.159 69 Y CB 1.221 39.459 38.460 -0.369 0.000 1.157 69 Y HN 0.195 nan 8.280 nan 0.000 0.486 70 R N 2.320 122.954 120.500 0.223 0.000 2.265 70 R HA 0.323 4.663 4.340 0.000 0.000 0.328 70 R C -0.789 175.533 176.300 0.037 0.000 0.969 70 R CA -0.667 55.526 56.100 0.155 0.000 0.832 70 R CB 1.262 31.577 30.300 0.025 0.000 1.139 70 R HN 0.765 nan 8.270 nan 0.000 0.457 71 C N 3.243 122.506 119.300 -0.062 0.000 2.638 71 C HA 0.106 4.566 4.460 0.000 0.000 0.410 71 C C 2.021 176.841 174.990 -0.284 0.000 1.404 71 C CA -0.074 58.639 59.018 -0.507 0.000 1.651 71 C CB -0.546 27.024 27.740 -0.283 0.000 2.495 71 C HN 1.025 nan 8.230 nan 0.000 0.606 72 G N 3.117 111.729 108.800 -0.314 0.000 2.509 72 G HA2 -0.132 3.828 3.960 0.000 0.000 0.218 72 G HA3 -0.132 3.828 3.960 0.000 0.000 0.218 72 G C 1.417 176.249 174.900 -0.113 0.000 1.124 72 G CA 1.031 46.034 45.100 -0.162 0.000 0.776 72 G HN 0.919 nan 8.290 nan 0.000 0.547 73 E N -0.854 119.274 120.200 -0.121 0.000 2.364 73 E HA -0.023 4.327 4.350 0.000 0.000 0.203 73 E C 2.196 178.759 176.600 -0.062 0.000 0.888 73 E CA 0.667 57.023 56.400 -0.075 0.000 0.989 73 E CB 0.128 29.792 29.700 -0.060 0.000 0.985 73 E HN 0.413 nan 8.360 nan 0.000 0.499 74 C N -1.337 117.922 119.300 -0.068 0.000 2.780 74 C HA 0.590 5.050 4.460 0.000 0.000 0.267 74 C C 1.802 176.761 174.990 -0.051 0.000 1.266 74 C CA 0.374 59.363 59.018 -0.049 0.000 1.709 74 C CB -0.306 27.413 27.740 -0.035 0.000 1.975 74 C HN 0.533 nan 8.230 nan 0.000 0.582 75 G N 1.201 109.967 108.800 -0.056 0.000 2.189 75 G HA2 -0.264 3.696 3.960 0.000 0.000 0.267 75 G HA3 -0.264 3.696 3.960 0.000 0.000 0.267 75 G C -0.028 174.857 174.900 -0.024 0.000 0.975 75 G CA 0.606 45.679 45.100 -0.045 0.000 0.644 75 G HN 0.736 nan 8.290 nan 0.000 0.537 76 K N 0.810 121.200 120.400 -0.017 0.000 2.205 76 K HA 0.660 4.980 4.320 0.000 0.000 0.279 76 K C 0.605 177.309 176.600 0.173 0.000 1.027 76 K CA 0.170 56.446 56.287 -0.017 0.000 0.932 76 K CB 1.494 33.845 32.500 -0.247 0.000 1.032 76 K HN 0.424 nan 8.250 nan 0.000 0.466 77 A N 2.792 125.722 122.820 0.184 0.000 2.256 77 A HA 0.474 4.794 4.320 0.000 0.000 0.318 77 A C -0.617 177.237 177.584 0.449 0.000 1.103 77 A CA -0.502 51.710 52.037 0.293 0.000 0.860 77 A CB 0.522 19.610 19.000 0.146 0.000 1.182 77 A HN 0.948 nan 8.150 nan 0.000 0.501 78 H N -1.079 118.148 119.070 0.262 0.000 2.985 78 H HA 0.706 5.262 4.556 0.000 0.000 0.360 78 H C -2.006 173.472 175.328 0.250 0.000 1.221 78 H CA -1.053 55.120 56.048 0.209 0.000 1.121 78 H CB 0.584 30.382 29.762 0.060 0.000 1.854 78 H HN 0.501 nan 8.280 nan 0.000 0.551 79 L N 1.191 122.486 121.223 0.121 0.000 2.322 79 L HA 0.663 5.003 4.340 0.000 0.000 0.269 79 L C 0.304 177.250 176.870 0.127 0.000 1.012 79 L CA -0.867 54.038 54.840 0.108 0.000 0.815 79 L CB 1.793 43.917 42.059 0.107 0.000 1.295 79 L HN 0.504 nan 8.230 nan 0.000 0.438 80 R N 0.219 120.836 120.500 0.195 0.000 2.837 80 R HA 0.371 4.711 4.340 0.000 0.000 0.271 80 R C -0.997 175.415 176.300 0.188 0.000 0.993 80 R CA -1.011 55.188 56.100 0.165 0.000 0.931 80 R CB 2.194 32.556 30.300 0.103 0.000 1.206 80 R HN 0.546 nan 8.270 nan 0.000 0.474 81 E N 0.137 120.433 120.200 0.160 0.000 2.436 81 E HA 0.077 4.427 4.350 0.000 0.000 0.262 81 E C -0.022 176.717 176.600 0.232 0.000 1.063 81 E CA 0.268 56.763 56.400 0.158 0.000 0.944 81 E CB 0.777 30.561 29.700 0.139 0.000 0.950 81 E HN 0.640 nan 8.360 nan 0.000 0.444 82 G N 1.432 110.333 108.800 0.167 0.000 2.552 82 G HA2 0.521 4.481 3.960 0.000 0.000 0.324 82 G HA3 0.521 4.481 3.960 0.000 0.000 0.324 82 G C -1.634 173.396 174.900 0.217 0.000 1.217 82 G CA -0.761 44.402 45.100 0.105 0.000 0.989 82 G HN 0.622 nan 8.290 nan 0.000 0.490 83 W N -0.421 120.896 121.300 0.028 0.000 3.022 83 W HA 0.697 5.357 4.660 0.000 0.000 0.335 83 W C -0.196 176.327 176.519 0.006 0.000 1.133 83 W CA -1.601 55.752 57.345 0.014 0.000 1.219 83 W CB 1.081 30.546 29.460 0.008 0.000 1.409 83 W HN 0.473 nan 8.180 nan 0.000 0.507 84 R N 2.439 122.992 120.500 0.088 0.000 2.537 84 R HA 0.391 4.731 4.340 0.000 0.000 0.281 84 R C -0.381 175.930 176.300 0.019 0.000 0.988 84 R CA 0.830 56.936 56.100 0.011 0.000 1.077 84 R CB 0.278 30.611 30.300 0.056 0.000 0.932 84 R HN 0.666 nan 8.270 nan 0.000 0.409 85 A N 1.838 124.609 122.820 -0.081 0.000 2.509 85 A HA 0.361 4.681 4.320 0.000 0.000 0.282 85 A C 0.753 178.302 177.584 -0.058 0.000 1.054 85 A CA -0.400 51.609 52.037 -0.047 0.000 0.820 85 A CB 1.405 20.324 19.000 -0.135 0.000 1.333 85 A HN 0.794 nan 8.150 nan 0.000 0.409 86 G N 0.839 109.628 108.800 -0.018 0.000 2.479 86 G HA2 0.081 4.041 3.960 0.000 0.000 0.220 86 G HA3 0.081 4.041 3.960 0.000 0.000 0.220 86 G C 0.752 175.634 174.900 -0.030 0.000 1.115 86 G CA 1.289 46.376 45.100 -0.021 0.000 0.757 86 G HN 0.863 nan 8.290 nan 0.000 0.560 87 R N -1.506 118.973 120.500 -0.035 0.000 2.579 87 R HA 0.459 4.800 4.340 0.000 0.000 0.260 87 R C -2.421 173.841 176.300 -0.063 0.000 1.103 87 R CA -0.806 55.269 56.100 -0.042 0.000 0.942 87 R CB 1.145 31.433 30.300 -0.020 0.000 1.251 87 R HN 0.064 nan 8.270 nan 0.000 0.450 88 L N 3.044 124.208 121.223 -0.099 0.000 2.376 88 L HA 0.521 4.861 4.340 0.000 0.000 0.275 88 L C -1.236 175.509 176.870 -0.209 0.000 0.987 88 L CA -0.028 54.704 54.840 -0.180 0.000 0.828 88 L CB 1.898 43.797 42.059 -0.268 0.000 1.249 88 L HN 0.654 nan 8.230 nan 0.000 0.409 89 E N 4.131 124.196 120.200 -0.225 0.000 2.222 89 E HA 0.454 4.804 4.350 0.000 0.000 0.267 89 E C -1.431 175.038 176.600 -0.219 0.000 0.884 89 E CA -0.590 55.734 56.400 -0.127 0.000 0.764 89 E CB 1.885 31.577 29.700 -0.012 0.000 1.169 89 E HN 0.323 nan 8.360 nan 0.000 0.413 90 F N 1.193 121.171 119.950 0.046 0.000 2.379 90 F HA 0.228 4.755 4.527 0.000 0.000 0.332 90 F C 0.726 176.561 175.800 0.057 0.000 1.096 90 F CA -0.601 57.436 58.000 0.062 0.000 1.105 90 F CB 0.914 39.946 39.000 0.053 0.000 1.189 90 F HN 0.185 nan 8.300 nan 0.000 0.515 91 Q N 2.880 122.824 119.800 0.240 0.000 2.430 91 Q HA 0.345 4.685 4.340 0.000 0.000 0.245 91 Q C -0.624 175.469 176.000 0.156 0.000 1.021 91 Q CA -0.399 55.498 55.803 0.157 0.000 0.867 91 Q CB 1.161 29.969 28.738 0.117 0.000 1.210 91 Q HN 0.705 nan 8.270 nan 0.000 0.487 92 E N 0.000 120.274 120.200 0.124 0.000 2.725 92 E HA 0.000 4.350 4.350 0.000 0.000 0.291 92 E CA 0.000 56.454 56.400 0.090 0.000 0.976 92 E CB 0.000 29.748 29.700 0.080 0.000 0.812 92 E HN 0.000 nan 8.360 nan 0.000 0.440