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 3cpw_1_2 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 0.000 176.287 176.300 -0.021 0.000 1.140 1 M CA 0.000 55.310 55.300 0.017 0.000 0.988 1 M CB 0.000 32.646 32.600 0.077 0.000 1.302 2 Q N 1.305 121.095 119.800 -0.017 0.000 2.204 2 Q HA 0.848 5.188 4.340 0.000 0.000 0.254 2 Q C -1.297 174.679 176.000 -0.040 0.000 0.981 2 Q CA -0.574 55.204 55.803 -0.041 0.000 0.897 2 Q CB 2.495 31.225 28.738 -0.013 0.000 1.273 2 Q HN 0.864 nan 8.270 nan 0.000 0.464 3 M N 1.591 121.159 119.600 -0.052 0.000 2.389 3 M HA 0.308 4.788 4.480 0.000 0.000 0.291 3 M C -2.811 173.567 176.300 0.130 0.000 1.128 3 M CA -1.492 53.811 55.300 0.004 0.000 0.942 3 M CB 2.773 35.351 32.600 -0.037 0.000 1.783 3 M HN 0.205 nan 8.290 nan 0.000 0.501 4 P HA 0.137 nan 4.420 nan 0.000 0.271 4 P C -0.575 176.983 177.300 0.430 0.000 1.216 4 P CA 0.002 63.262 63.100 0.266 0.000 0.771 4 P CB 1.176 33.013 31.700 0.227 0.000 0.864 5 R N 4.010 124.722 120.500 0.352 0.000 2.120 5 R HA -0.042 4.298 4.340 0.000 0.000 0.234 5 R C 0.552 176.977 176.300 0.208 0.000 1.123 5 R CA 1.524 57.781 56.100 0.261 0.000 0.975 5 R CB 0.064 30.433 30.300 0.115 0.000 0.866 5 R HN 0.488 nan 8.270 nan 0.000 0.446 6 R N -0.914 119.731 120.500 0.241 0.000 2.673 6 R HA 0.414 4.754 4.340 0.000 0.000 0.281 6 R C -1.369 175.122 176.300 0.319 0.000 0.991 6 R CA -0.672 55.530 56.100 0.170 0.000 0.896 6 R CB 1.973 32.325 30.300 0.088 0.000 1.201 6 R HN 0.113 nan 8.270 nan 0.000 0.457 7 F N -1.556 118.489 119.950 0.157 0.000 2.770 7 F HA 0.433 4.960 4.527 0.000 0.000 0.313 7 F C -1.515 174.389 175.800 0.173 0.000 1.154 7 F CA -1.366 56.723 58.000 0.147 0.000 0.923 7 F CB 1.082 40.167 39.000 0.141 0.000 1.301 7 F HN 0.191 nan 8.300 nan 0.000 0.449 8 N N 1.149 120.075 118.700 0.377 0.000 2.529 8 N HA 0.572 5.312 4.740 0.000 0.000 0.278 8 N C -0.655 175.065 175.510 0.350 0.000 1.146 8 N CA 0.200 53.423 53.050 0.288 0.000 0.980 8 N CB 1.742 40.400 38.487 0.284 0.000 1.124 8 N HN 0.878 nan 8.380 nan 0.000 0.458 9 T N 0.274 114.893 114.554 0.108 0.000 2.722 9 T HA 0.097 4.447 4.350 0.000 0.000 0.314 9 T C -1.563 172.759 174.700 -0.630 0.000 1.675 9 T CA -0.655 61.341 62.100 -0.173 0.000 1.003 9 T CB -0.003 68.880 68.868 0.025 0.000 1.602 9 T HN 0.311 nan 8.240 nan 0.000 0.496 10 Y N 1.545 121.260 120.300 -0.975 0.000 2.597 10 Y HA 0.433 4.983 4.550 -0.000 0.000 0.336 10 Y C 0.427 176.068 175.900 -0.431 0.000 1.216 10 Y CA -0.263 57.422 58.100 -0.692 0.000 1.463 10 Y CB 0.363 38.576 38.460 -0.411 0.000 1.303 10 Y HN 0.703 nan 8.280 nan 0.000 0.576 11 C N 10.684 129.488 119.300 -0.826 0.000 2.301 11 C HA 0.395 4.855 4.460 0.000 0.000 0.313 11 C C -1.116 173.297 174.990 -0.962 0.000 1.121 11 C CA -2.284 56.420 59.018 -0.524 0.000 1.507 11 C CB -0.204 27.468 27.740 -0.114 0.000 1.975 11 C HN 0.827 nan 8.230 nan 0.000 0.425 12 P HA -0.199 nan 4.420 nan 0.000 0.219 12 P C 0.922 177.903 177.300 -0.531 0.000 1.144 12 P CA 1.755 64.443 63.100 -0.687 0.000 0.806 12 P CB 0.003 31.354 31.700 -0.582 0.000 0.771 13 H N -1.252 117.700 119.070 -0.198 0.000 2.344 13 H HA 0.071 4.627 4.556 -0.000 0.000 0.307 13 H C 2.357 177.618 175.328 -0.112 0.000 1.057 13 H CA 0.667 56.652 56.048 -0.105 0.000 1.373 13 H CB -1.116 28.610 29.762 -0.061 0.000 1.421 13 H HN 0.178 nan 8.280 nan 0.000 0.532 14 C N 0.916 120.188 119.300 -0.048 0.000 2.432 14 C HA -0.061 4.399 4.460 0.000 0.000 0.282 14 C C 1.395 176.331 174.990 -0.090 0.000 1.388 14 C CA 0.568 59.550 59.018 -0.061 0.000 1.777 14 C CB -1.058 26.637 27.740 -0.076 0.000 1.882 14 C HN 0.692 nan 8.230 nan 0.000 0.520 15 N N 1.318 119.883 118.700 -0.225 0.000 2.776 15 N HA -0.169 4.571 4.740 0.000 0.000 0.249 15 N C -0.414 175.110 175.510 0.023 0.000 1.111 15 N CA 1.569 54.539 53.050 -0.133 0.000 0.711 15 N CB -1.082 37.433 38.487 0.046 0.000 1.065 15 N HN 0.898 nan 8.380 nan 0.000 0.556 16 E N -1.450 118.678 120.200 -0.121 0.000 2.380 16 E HA 0.252 4.602 4.350 0.000 0.000 0.281 16 E C -1.270 175.393 176.600 0.105 0.000 0.999 16 E CA -0.838 55.639 56.400 0.127 0.000 0.800 16 E CB 0.505 30.263 29.700 0.097 0.000 1.228 16 E HN 0.150 nan 8.360 nan 0.000 0.436 17 H N 1.038 120.185 119.070 0.127 0.000 2.964 17 H HA 0.232 4.788 4.556 0.000 0.000 0.328 17 H C -0.418 174.967 175.328 0.094 0.000 1.030 17 H CA 0.999 57.126 56.048 0.132 0.000 1.445 17 H CB 0.725 30.574 29.762 0.145 0.000 1.449 17 H HN 0.372 nan 8.280 nan 0.000 0.581 18 Q N 1.038 120.944 119.800 0.175 0.000 2.630 18 Q HA 0.159 4.499 4.340 0.000 0.000 0.295 18 Q C -0.882 175.201 176.000 0.139 0.000 0.944 18 Q CA -0.948 54.919 55.803 0.106 0.000 0.766 18 Q CB 2.379 31.111 28.738 -0.009 0.000 1.471 18 Q HN 0.658 nan 8.270 nan 0.000 0.416 19 E N 1.432 121.658 120.200 0.043 0.000 2.166 19 E HA 0.087 4.437 4.350 0.000 0.000 0.279 19 E C -1.082 175.472 176.600 -0.076 0.000 1.095 19 E CA 0.113 56.531 56.400 0.030 0.000 0.888 19 E CB 0.360 30.069 29.700 0.015 0.000 1.041 19 E HN 0.378 nan 8.360 nan 0.000 0.414 20 H N 2.338 121.280 119.070 -0.213 0.000 2.544 20 H HA 0.300 4.856 4.556 -0.000 0.000 0.342 20 H C -0.396 174.792 175.328 -0.233 0.000 1.185 20 H CA -0.592 55.327 56.048 -0.216 0.000 1.264 20 H CB 1.200 30.815 29.762 -0.246 0.000 1.607 20 H HN 0.462 nan 8.280 nan 0.000 0.550 21 E N 1.392 121.571 120.200 -0.035 0.000 2.210 21 E HA 0.384 4.734 4.350 0.000 0.000 0.266 21 E C -1.336 175.217 176.600 -0.078 0.000 0.883 21 E CA -0.769 55.595 56.400 -0.060 0.000 0.761 21 E CB 1.528 31.184 29.700 -0.073 0.000 1.156 21 E HN 0.287 nan 8.360 nan 0.000 0.412 22 V N 4.317 124.186 119.914 -0.075 0.000 2.439 22 V HA 0.349 4.469 4.120 0.000 0.000 0.282 22 V C 0.005 175.903 176.094 -0.328 0.000 1.039 22 V CA -0.334 61.879 62.300 -0.145 0.000 0.913 22 V CB 1.357 33.265 31.823 0.142 0.000 0.983 22 V HN 0.689 nan 8.190 nan 0.000 0.460 23 E N 3.975 123.992 120.200 -0.305 0.000 2.340 23 E HA 0.441 4.791 4.350 0.000 0.000 0.273 23 E C -1.106 175.396 176.600 -0.164 0.000 0.891 23 E CA -0.949 55.254 56.400 -0.328 0.000 0.757 23 E CB 2.052 31.611 29.700 -0.235 0.000 1.231 23 E HN 0.572 nan 8.360 nan 0.000 0.439 24 K N 1.864 122.212 120.400 -0.087 0.000 2.322 24 K HA 0.185 4.505 4.320 0.000 0.000 0.283 24 K C -0.460 176.117 176.600 -0.039 0.000 1.042 24 K CA -0.447 55.842 56.287 0.003 0.000 0.958 24 K CB 1.250 33.794 32.500 0.072 0.000 0.984 24 K HN 0.283 nan 8.250 nan 0.000 0.473 25 V N 5.179 125.070 119.914 -0.037 0.000 2.434 25 V HA -0.041 4.079 4.120 0.000 0.000 0.281 25 V C 0.706 176.787 176.094 -0.022 0.000 1.005 25 V CA 0.324 62.606 62.300 -0.031 0.000 1.089 25 V CB -0.516 31.295 31.823 -0.020 0.000 0.978 25 V HN 0.627 nan 8.190 nan 0.000 0.474 26 R N 3.388 123.874 120.500 -0.024 0.000 2.390 26 R HA 0.310 4.650 4.340 0.000 0.000 0.291 26 R C 0.381 176.674 176.300 -0.011 0.000 1.070 26 R CA -0.312 55.777 56.100 -0.017 0.000 1.014 26 R CB 0.705 30.992 30.300 -0.021 0.000 1.007 26 R HN 0.686 nan 8.270 nan 0.000 0.466 27 S N 1.145 116.840 115.700 -0.007 0.000 2.533 27 S HA 0.113 4.583 4.470 0.000 0.000 0.282 27 S C 0.509 175.108 174.600 -0.002 0.000 1.304 27 S CA -0.520 57.678 58.200 -0.003 0.000 1.063 27 S CB 1.160 64.360 63.200 -0.001 0.000 0.881 27 S HN 0.718 nan 8.310 nan 0.000 0.493 28 G N 1.987 110.788 108.800 0.002 0.000 2.444 28 G HA2 0.404 4.364 3.960 0.000 0.000 0.268 28 G HA3 0.404 4.364 3.960 0.000 0.000 0.268 28 G C -0.178 174.725 174.900 0.004 0.000 1.203 28 G CA -0.698 44.403 45.100 0.002 0.000 0.835 28 G HN 0.651 nan 8.290 nan 0.000 0.543 29 R N 0.672 121.173 120.500 0.003 0.000 2.594 29 R HA 0.160 4.500 4.340 0.000 0.000 0.272 29 R C 0.450 176.754 176.300 0.007 0.000 1.074 29 R CA -0.087 56.015 56.100 0.004 0.000 1.105 29 R CB 0.460 30.761 30.300 0.001 0.000 1.008 29 R HN 0.610 nan 8.270 nan 0.000 0.472 30 Q N 0.347 120.152 119.800 0.008 0.000 2.260 30 Q HA 0.097 4.437 4.340 0.000 0.000 0.242 30 Q C 0.824 176.828 176.000 0.007 0.000 0.932 30 Q CA -0.034 55.776 55.803 0.011 0.000 0.891 30 Q CB 1.600 30.345 28.738 0.013 0.000 1.222 30 Q HN 0.788 nan 8.270 nan 0.000 0.453 31 T N -2.924 111.636 114.554 0.010 0.000 3.037 31 T HA 0.182 4.532 4.350 0.000 0.000 0.252 31 T C 1.217 175.918 174.700 0.002 0.000 1.073 31 T CA 0.386 62.489 62.100 0.006 0.000 1.091 31 T CB 0.073 68.947 68.868 0.011 0.000 0.935 31 T HN 0.947 nan 8.240 nan 0.000 0.488 32 G N 1.593 110.395 108.800 0.002 0.000 2.179 32 G HA2 -0.255 3.705 3.960 0.000 0.000 0.257 32 G HA3 -0.255 3.705 3.960 0.000 0.000 0.257 32 G C 0.424 175.317 174.900 -0.011 0.000 1.010 32 G CA 0.582 45.677 45.100 -0.009 0.000 0.736 32 G HN 0.567 nan 8.290 nan 0.000 0.513 33 M N -1.373 118.230 119.600 0.005 0.000 2.416 33 M HA 0.271 4.752 4.480 0.000 0.000 0.337 33 M C 0.767 177.089 176.300 0.037 0.000 1.074 33 M CA -0.224 55.082 55.300 0.011 0.000 0.968 33 M CB 0.627 33.235 32.600 0.014 0.000 1.472 33 M HN 0.013 nan 8.290 nan 0.000 0.539 34 K N -0.217 120.213 120.400 0.050 0.000 2.138 34 K HA 0.012 4.332 4.320 0.000 0.000 0.251 34 K C 0.311 176.993 176.600 0.136 0.000 1.015 34 K CA -0.125 56.225 56.287 0.106 0.000 0.917 34 K CB 0.379 32.947 32.500 0.114 0.000 1.021 34 K HN 0.190 nan 8.250 nan 0.000 0.485 35 W N 2.227 123.539 121.300 0.020 0.000 2.325 35 W HA -0.247 4.413 4.660 0.000 0.000 0.299 35 W C 1.399 177.941 176.519 0.039 0.000 1.215 35 W CA 1.330 58.690 57.345 0.025 0.000 1.244 35 W CB -0.178 29.299 29.460 0.029 0.000 1.140 35 W HN 0.621 nan 8.180 nan 0.000 0.523 36 I N 1.310 121.929 120.570 0.081 0.000 2.286 36 I HA -0.298 3.872 4.170 0.000 0.000 0.248 36 I C 1.961 177.943 176.117 -0.226 0.000 1.115 36 I CA 2.092 63.303 61.300 -0.148 0.000 1.392 36 I CB -0.728 37.361 38.000 0.148 0.000 1.065 36 I HN -0.024 nan 8.210 nan 0.000 0.418 37 D N 0.298 120.618 120.400 -0.135 0.000 2.144 37 D HA -0.148 4.492 4.640 0.000 0.000 0.200 37 D C 2.198 178.353 176.300 -0.243 0.000 0.978 37 D CA 1.030 54.937 54.000 -0.155 0.000 0.833 37 D CB -0.133 40.621 40.800 -0.077 0.000 0.961 37 D HN 0.480 nan 8.370 nan 0.000 0.470 38 R N 0.505 120.844 120.500 -0.268 0.000 2.153 38 R HA -0.008 4.332 4.340 0.000 0.000 0.218 38 R C 2.230 178.298 176.300 -0.386 0.000 1.072 38 R CA 0.326 56.264 56.100 -0.271 0.000 0.990 38 R CB -0.161 30.024 30.300 -0.192 0.000 0.889 38 R HN 0.242 nan 8.270 nan 0.000 0.452 39 Q N 1.392 120.838 119.800 -0.589 0.000 2.123 39 Q HA -0.111 4.229 4.340 0.000 0.000 0.199 39 Q C 2.204 177.869 176.000 -0.559 0.000 0.966 39 Q CA 1.042 56.508 55.803 -0.563 0.000 0.845 39 Q CB 0.141 28.405 28.738 -0.790 0.000 0.907 39 Q HN 0.198 nan 8.270 nan 0.000 0.439 40 R N 0.299 120.296 120.500 -0.838 0.000 2.081 40 R HA -0.153 4.187 4.340 0.000 0.000 0.235 40 R C 1.810 177.684 176.300 -0.710 0.000 1.131 40 R CA 1.749 56.998 56.100 -1.418 0.000 0.960 40 R CB 0.033 29.644 30.300 -1.148 0.000 0.856 40 R HN 0.338 nan 8.270 nan 0.000 0.436 41 E N -0.181 119.756 120.200 -0.438 0.000 2.028 41 E HA -0.186 4.164 4.350 0.000 0.000 0.191 41 E C 2.262 178.730 176.600 -0.221 0.000 0.988 41 E CA 0.970 57.207 56.400 -0.271 0.000 0.799 41 E CB -0.088 29.494 29.700 -0.196 0.000 0.755 41 E HN 0.275 nan 8.360 nan 0.000 0.447 42 R N 0.697 121.069 120.500 -0.213 0.000 2.103 42 R HA -0.140 4.200 4.340 0.000 0.000 0.234 42 R C 1.905 178.139 176.300 -0.110 0.000 1.132 42 R CA 1.730 57.747 56.100 -0.139 0.000 0.925 42 R CB -0.274 29.952 30.300 -0.124 0.000 0.842 42 R HN 0.116 nan 8.270 nan 0.000 0.430 43 N N 0.158 118.786 118.700 -0.120 0.000 2.550 43 N HA -0.033 4.707 4.740 0.000 0.000 0.186 43 N C -0.237 175.262 175.510 -0.018 0.000 1.110 43 N CA 0.529 53.563 53.050 -0.027 0.000 0.912 43 N CB 0.226 38.769 38.487 0.094 0.000 0.968 43 N HN -0.008 nan 8.380 nan 0.000 0.448 44 S N -0.300 115.338 115.700 -0.102 0.000 2.465 44 S HA 0.634 5.104 4.470 0.000 0.000 0.279 44 S C 0.802 175.377 174.600 -0.042 0.000 1.201 44 S CA -0.579 57.584 58.200 -0.062 0.000 1.053 44 S CB 1.553 64.677 63.200 -0.127 0.000 0.953 44 S HN 0.403 nan 8.310 nan 0.000 0.488 45 G N 2.202 110.995 108.800 -0.012 0.000 3.265 45 G HA2 0.530 4.490 3.960 0.000 0.000 0.171 45 G HA3 0.530 4.490 3.960 0.000 0.000 0.171 45 G C -0.728 174.169 174.900 -0.004 0.000 1.110 45 G CA -0.737 44.356 45.100 -0.012 0.000 0.855 45 G HN 0.602 nan 8.290 nan 0.000 0.658 46 I N 2.011 122.581 120.570 -0.001 0.000 2.441 46 I HA 0.450 4.620 4.170 0.000 0.000 0.287 46 I C 1.158 177.279 176.117 0.007 0.000 1.049 46 I CA 1.073 62.374 61.300 0.001 0.000 1.381 46 I CB 0.549 38.549 38.000 0.001 0.000 1.409 46 I HN 1.092 nan 8.210 nan 0.000 0.523 47 G N 5.404 114.208 108.800 0.007 0.000 2.584 47 G HA2 -0.297 3.663 3.960 0.000 0.000 0.229 47 G HA3 -0.297 3.663 3.960 0.000 0.000 0.229 47 G C -0.258 174.652 174.900 0.016 0.000 1.320 47 G CA -0.375 44.731 45.100 0.010 0.000 0.891 47 G HN 0.796 nan 8.290 nan 0.000 0.573 48 N N 0.822 119.533 118.700 0.018 0.000 2.441 48 N HA 0.323 5.063 4.740 0.000 0.000 0.251 48 N C 0.262 175.796 175.510 0.040 0.000 1.242 48 N CA 0.666 53.732 53.050 0.026 0.000 0.898 48 N CB 0.422 38.921 38.487 0.019 0.000 1.100 48 N HN 0.428 nan 8.380 nan 0.000 0.443 49 D N 2.440 122.877 120.400 0.060 0.000 2.643 49 D HA 0.205 4.845 4.640 0.000 0.000 0.244 49 D C 1.252 177.619 176.300 0.112 0.000 1.257 49 D CA 0.287 54.352 54.000 0.108 0.000 0.831 49 D CB -0.318 40.572 40.800 0.150 0.000 1.043 49 D HN 0.760 nan 8.370 nan 0.000 0.488 50 G N 3.176 112.002 108.800 0.044 0.000 2.634 50 G HA2 -0.467 3.493 3.960 0.000 0.000 0.309 50 G HA3 -0.467 3.493 3.960 0.000 0.000 0.309 50 G C 1.263 176.126 174.900 -0.061 0.000 1.265 50 G CA 0.991 46.086 45.100 -0.008 0.000 0.998 50 G HN 0.420 nan 8.290 nan 0.000 0.551 51 K N -0.250 120.037 120.400 -0.187 0.000 2.173 51 K HA -0.058 4.262 4.320 0.000 0.000 0.207 51 K C 2.170 178.587 176.600 -0.304 0.000 1.046 51 K CA 2.492 58.594 56.287 -0.308 0.000 0.929 51 K CB -0.393 31.805 32.500 -0.504 0.000 0.720 51 K HN 0.448 nan 8.250 nan 0.000 0.453 52 F N 1.360 121.299 119.950 -0.018 0.000 2.795 52 F HA 0.099 4.626 4.527 -0.000 0.000 0.303 52 F C 1.285 177.074 175.800 -0.019 0.000 1.186 52 F CA -0.109 57.877 58.000 -0.024 0.000 1.415 52 F CB 0.436 39.412 39.000 -0.039 0.000 1.106 52 F HN 0.003 nan 8.300 nan 0.000 0.558 53 S N -1.098 114.659 115.700 0.094 0.000 2.603 53 S HA 0.140 4.610 4.470 0.000 0.000 0.232 53 S C 0.750 175.368 174.600 0.029 0.000 1.016 53 S CA -0.376 57.861 58.200 0.061 0.000 0.976 53 S CB 0.215 63.443 63.200 0.046 0.000 0.921 53 S HN 0.149 nan 8.310 nan 0.000 0.516 54 K N 1.562 121.970 120.400 0.013 0.000 2.117 54 K HA 0.534 4.854 4.320 0.000 0.000 0.240 54 K C -0.245 176.363 176.600 0.013 0.000 1.031 54 K CA -0.467 55.821 56.287 0.001 0.000 0.909 54 K CB 0.777 33.264 32.500 -0.021 0.000 1.097 54 K HN 0.094 nan 8.250 nan 0.000 0.492 55 V N -2.036 117.882 119.914 0.008 0.000 2.888 55 V HA 0.332 4.452 4.120 0.000 0.000 0.309 55 V C -2.662 173.437 176.094 0.008 0.000 1.114 55 V CA -2.285 60.022 62.300 0.012 0.000 0.940 55 V CB 0.780 32.610 31.823 0.011 0.000 1.021 55 V HN 0.655 nan 8.190 nan 0.000 0.426 56 P HA -0.042 nan 4.420 nan 0.000 0.254 56 P C 1.163 178.465 177.300 0.004 0.000 1.094 56 P CA 1.590 64.694 63.100 0.008 0.000 0.763 56 P CB -0.022 31.683 31.700 0.008 0.000 0.670 57 G N 2.118 110.920 108.800 0.003 0.000 2.808 57 G HA2 0.271 4.231 3.960 0.000 0.000 0.211 57 G HA3 0.271 4.231 3.960 0.000 0.000 0.211 57 G C 0.629 175.530 174.900 0.001 0.000 1.364 57 G CA 0.975 46.076 45.100 0.001 0.000 0.824 57 G HN 0.921 nan 8.290 nan 0.000 0.630 58 G N -2.073 106.727 108.800 0.001 0.000 2.450 58 G HA2 0.459 4.419 3.960 0.000 0.000 0.273 58 G HA3 0.459 4.419 3.960 0.000 0.000 0.273 58 G C -2.278 172.621 174.900 -0.001 0.000 1.221 58 G CA -0.024 45.076 45.100 -0.000 0.000 0.900 58 G HN 0.342 nan 8.290 nan 0.000 0.483 59 D N -0.088 120.311 120.400 -0.002 0.000 2.756 59 D HA 0.534 5.174 4.640 0.000 0.000 0.226 59 D C -0.868 175.430 176.300 -0.004 0.000 1.186 59 D CA -0.516 53.482 54.000 -0.003 0.000 0.845 59 D CB 2.779 43.576 40.800 -0.005 0.000 1.610 59 D HN 0.309 nan 8.370 nan 0.000 0.465 60 K N 1.629 122.026 120.400 -0.005 0.000 2.144 60 K HA 0.353 4.673 4.320 0.000 0.000 0.270 60 K C -1.363 175.234 176.600 -0.006 0.000 1.005 60 K CA -1.520 54.764 56.287 -0.004 0.000 0.932 60 K CB 0.788 33.284 32.500 -0.005 0.000 1.021 60 K HN 0.045 nan 8.250 nan 0.000 0.462 61 P HA -0.104 nan 4.420 nan 0.000 0.216 61 P C -0.503 176.792 177.300 -0.009 0.000 1.150 61 P CA 1.159 64.256 63.100 -0.005 0.000 0.843 61 P CB 0.282 31.981 31.700 -0.001 0.000 0.787 62 T N 0.680 115.227 114.554 -0.011 0.000 2.916 62 T HA 0.337 4.687 4.350 0.000 0.000 0.298 62 T C -0.346 174.337 174.700 -0.029 0.000 1.031 62 T CA -0.841 61.248 62.100 -0.020 0.000 0.993 62 T CB 2.345 71.205 68.868 -0.014 0.000 1.045 62 T HN -0.148 nan 8.240 nan 0.000 0.454 63 K N 2.061 122.433 120.400 -0.046 0.000 2.098 63 K HA 0.494 4.814 4.320 0.000 0.000 0.258 63 K C 0.032 176.574 176.600 -0.095 0.000 0.973 63 K CA -0.769 55.484 56.287 -0.058 0.000 0.898 63 K CB 1.720 34.185 32.500 -0.058 0.000 1.057 63 K HN 0.459 nan 8.250 nan 0.000 0.447 64 K N 0.774 121.117 120.400 -0.094 0.000 2.126 64 K HA 0.140 4.460 4.320 0.000 0.000 0.257 64 K C -0.043 176.417 176.600 -0.234 0.000 1.007 64 K CA -0.186 56.013 56.287 -0.146 0.000 0.928 64 K CB 0.540 32.996 32.500 -0.073 0.000 1.013 64 K HN 0.387 nan 8.250 nan 0.000 0.473 65 T N 1.851 116.148 114.554 -0.429 0.000 2.871 65 T HA -0.057 4.293 4.350 0.000 0.000 0.296 65 T C -0.279 174.272 174.700 -0.248 0.000 0.998 65 T CA 0.504 62.291 62.100 -0.522 0.000 1.162 65 T CB 0.018 68.213 68.868 -1.123 0.000 0.947 65 T HN 0.407 nan 8.240 nan 0.000 0.536 66 D N 4.571 124.868 120.400 -0.171 0.000 2.432 66 D HA 0.409 5.049 4.640 0.000 0.000 0.265 66 D C -0.668 175.592 176.300 -0.066 0.000 1.160 66 D CA -0.367 53.586 54.000 -0.079 0.000 0.911 66 D CB -0.114 40.651 40.800 -0.059 0.000 1.052 66 D HN 0.361 nan 8.370 nan 0.000 0.508 67 L N 1.453 122.640 121.223 -0.060 0.000 2.333 67 L HA 0.586 4.926 4.340 0.000 0.000 0.263 67 L C 0.229 177.000 176.870 -0.165 0.000 1.014 67 L CA -1.074 53.685 54.840 -0.135 0.000 0.820 67 L CB 2.293 44.199 42.059 -0.255 0.000 1.352 67 L HN -0.102 nan 8.230 nan 0.000 0.421 68 K N 1.148 121.397 120.400 -0.251 0.000 2.323 68 K HA 0.492 4.812 4.320 0.000 0.000 0.259 68 K C -1.782 174.619 176.600 -0.331 0.000 0.947 68 K CA -0.616 55.566 56.287 -0.174 0.000 0.819 68 K CB 1.793 34.239 32.500 -0.090 0.000 1.109 68 K HN 0.307 nan 8.250 nan 0.000 0.429 69 Y N 2.099 122.314 120.300 -0.142 0.000 2.417 69 Y HA 0.300 4.850 4.550 0.000 0.000 0.336 69 Y C 0.173 176.099 175.900 0.045 0.000 0.961 69 Y CA -0.756 57.269 58.100 -0.126 0.000 1.215 69 Y CB 0.983 39.193 38.460 -0.416 0.000 1.120 69 Y HN 0.212 nan 8.280 nan 0.000 0.499 70 R N 2.010 122.593 120.500 0.138 0.000 2.265 70 R HA 0.362 4.702 4.340 0.000 0.000 0.319 70 R C -0.546 175.711 176.300 -0.071 0.000 1.006 70 R CA -0.640 55.504 56.100 0.075 0.000 0.880 70 R CB 1.223 31.514 30.300 -0.014 0.000 1.077 70 R HN 0.757 nan 8.270 nan 0.000 0.454 71 C N 2.729 121.894 119.300 -0.226 0.000 2.653 71 C HA 0.172 4.632 4.460 0.000 0.000 0.421 71 C C 1.957 176.757 174.990 -0.316 0.000 1.334 71 C CA -0.112 58.526 59.018 -0.634 0.000 1.885 71 C CB -0.191 27.297 27.740 -0.420 0.000 2.645 71 C HN 1.015 nan 8.230 nan 0.000 0.601 72 G N 2.607 111.225 108.800 -0.304 0.000 2.744 72 G HA2 -0.029 3.931 3.960 0.000 0.000 0.211 72 G HA3 -0.029 3.931 3.960 0.000 0.000 0.211 72 G C 1.303 176.136 174.900 -0.111 0.000 1.143 72 G CA 0.838 45.844 45.100 -0.155 0.000 0.788 72 G HN 0.922 nan 8.290 nan 0.000 0.534 73 E N -0.826 119.301 120.200 -0.121 0.000 2.367 73 E HA -0.029 4.321 4.350 0.000 0.000 0.204 73 E C 2.200 178.760 176.600 -0.065 0.000 0.840 73 E CA 0.679 57.033 56.400 -0.076 0.000 1.051 73 E CB 0.098 29.762 29.700 -0.061 0.000 1.051 73 E HN 0.377 nan 8.360 nan 0.000 0.509 74 C N -1.227 118.028 119.300 -0.074 0.000 2.735 74 C HA 0.595 5.055 4.460 0.000 0.000 0.271 74 C C 1.799 176.754 174.990 -0.058 0.000 1.281 74 C CA 0.387 59.373 59.018 -0.055 0.000 1.719 74 C CB -0.254 27.462 27.740 -0.040 0.000 2.024 74 C HN 0.557 nan 8.230 nan 0.000 0.566 75 G N 1.079 109.837 108.800 -0.069 0.000 2.184 75 G HA2 -0.239 3.721 3.960 0.000 0.000 0.264 75 G HA3 -0.239 3.721 3.960 0.000 0.000 0.264 75 G C -0.044 174.830 174.900 -0.044 0.000 0.975 75 G CA 0.537 45.601 45.100 -0.060 0.000 0.642 75 G HN 0.719 nan 8.290 nan 0.000 0.536 76 K N 0.553 120.932 120.400 -0.035 0.000 2.144 76 K HA 0.719 5.039 4.320 0.000 0.000 0.270 76 K C 0.446 177.116 176.600 0.117 0.000 1.005 76 K CA 0.128 56.398 56.287 -0.028 0.000 0.932 76 K CB 1.622 34.005 32.500 -0.195 0.000 1.021 76 K HN 0.458 nan 8.250 nan 0.000 0.462 77 A N 2.108 125.015 122.820 0.145 0.000 2.313 77 A HA 0.555 4.875 4.320 0.000 0.000 0.323 77 A C -0.983 176.835 177.584 0.391 0.000 1.133 77 A CA -0.638 51.546 52.037 0.244 0.000 0.847 77 A CB 0.783 19.854 19.000 0.117 0.000 1.308 77 A HN 0.945 nan 8.150 nan 0.000 0.475 78 H N -0.705 118.527 119.070 0.271 0.000 2.985 78 H HA 0.732 5.288 4.556 0.000 0.000 0.360 78 H C -1.870 173.612 175.328 0.257 0.000 1.221 78 H CA -0.934 55.248 56.048 0.224 0.000 1.121 78 H CB 0.683 30.502 29.762 0.094 0.000 1.854 78 H HN 0.516 nan 8.280 nan 0.000 0.551 79 L N 1.035 122.371 121.223 0.188 0.000 2.332 79 L HA 0.677 5.018 4.340 0.000 0.000 0.269 79 L C 0.316 177.293 176.870 0.179 0.000 1.016 79 L CA -0.970 53.973 54.840 0.172 0.000 0.809 79 L CB 1.541 43.688 42.059 0.147 0.000 1.280 79 L HN 0.527 nan 8.230 nan 0.000 0.447 80 R N -0.292 120.336 120.500 0.214 0.000 2.799 80 R HA 0.340 4.680 4.340 0.000 0.000 0.270 80 R C -1.178 175.237 176.300 0.193 0.000 1.010 80 R CA -1.014 55.184 56.100 0.163 0.000 0.916 80 R CB 2.109 32.442 30.300 0.054 0.000 1.228 80 R HN 0.533 nan 8.270 nan 0.000 0.469 81 E N 0.216 120.513 120.200 0.163 0.000 2.437 81 E HA 0.082 4.432 4.350 0.000 0.000 0.263 81 E C 0.031 176.776 176.600 0.241 0.000 1.030 81 E CA 0.242 56.740 56.400 0.162 0.000 0.934 81 E CB 0.779 30.563 29.700 0.140 0.000 0.943 81 E HN 0.617 nan 8.360 nan 0.000 0.444 82 G N 1.982 110.885 108.800 0.172 0.000 2.521 82 G HA2 0.489 4.449 3.960 0.000 0.000 0.323 82 G HA3 0.489 4.449 3.960 0.000 0.000 0.323 82 G C -1.532 173.494 174.900 0.209 0.000 1.211 82 G CA -0.758 44.408 45.100 0.110 0.000 0.979 82 G HN 0.628 nan 8.290 nan 0.000 0.490 83 W N -0.453 120.870 121.300 0.038 0.000 3.022 83 W HA 0.685 5.345 4.660 0.000 0.000 0.335 83 W C -0.160 176.365 176.519 0.011 0.000 1.133 83 W CA -1.627 55.730 57.345 0.020 0.000 1.219 83 W CB 1.071 30.540 29.460 0.015 0.000 1.409 83 W HN 0.449 nan 8.180 nan 0.000 0.507 84 R N 2.525 123.061 120.500 0.059 0.000 2.486 84 R HA 0.348 4.688 4.340 0.000 0.000 0.303 84 R C -0.300 175.992 176.300 -0.013 0.000 0.958 84 R CA 0.809 56.900 56.100 -0.015 0.000 1.077 84 R CB 0.165 30.490 30.300 0.041 0.000 0.921 84 R HN 0.630 nan 8.270 nan 0.000 0.406 85 A N 2.129 124.877 122.820 -0.120 0.000 2.414 85 A HA 0.429 4.749 4.320 0.000 0.000 0.286 85 A C 0.920 178.464 177.584 -0.066 0.000 1.073 85 A CA -0.432 51.560 52.037 -0.075 0.000 0.727 85 A CB 1.680 20.564 19.000 -0.194 0.000 1.215 85 A HN 0.782 nan 8.150 nan 0.000 0.430 86 G N 0.973 109.760 108.800 -0.022 0.000 2.469 86 G HA2 0.033 3.993 3.960 0.000 0.000 0.220 86 G HA3 0.033 3.993 3.960 0.000 0.000 0.220 86 G C 0.804 175.681 174.900 -0.039 0.000 1.136 86 G CA 1.337 46.423 45.100 -0.024 0.000 0.759 86 G HN 0.859 nan 8.290 nan 0.000 0.562 87 R N -1.774 118.699 120.500 -0.045 0.000 2.629 87 R HA 0.528 4.868 4.340 0.000 0.000 0.266 87 R C -2.418 173.830 176.300 -0.087 0.000 1.051 87 R CA -0.841 55.224 56.100 -0.059 0.000 0.895 87 R CB 1.283 31.561 30.300 -0.037 0.000 1.246 87 R HN 0.085 nan 8.270 nan 0.000 0.459 88 L N 2.578 123.723 121.223 -0.130 0.000 2.446 88 L HA 0.470 4.810 4.340 0.000 0.000 0.268 88 L C -1.374 175.312 176.870 -0.306 0.000 0.975 88 L CA -0.018 54.684 54.840 -0.231 0.000 0.848 88 L CB 1.824 43.696 42.059 -0.312 0.000 1.225 88 L HN 0.632 nan 8.230 nan 0.000 0.410 89 E N 4.165 124.199 120.200 -0.276 0.000 2.183 89 E HA 0.453 4.803 4.350 0.000 0.000 0.271 89 E C -1.330 175.102 176.600 -0.280 0.000 0.919 89 E CA -0.581 55.704 56.400 -0.192 0.000 0.781 89 E CB 1.697 31.367 29.700 -0.050 0.000 1.140 89 E HN 0.336 nan 8.360 nan 0.000 0.402 90 F N 1.388 121.359 119.950 0.035 0.000 2.385 90 F HA 0.202 4.729 4.527 0.000 0.000 0.336 90 F C 0.737 176.564 175.800 0.046 0.000 1.100 90 F CA -0.615 57.415 58.000 0.049 0.000 1.116 90 F CB 0.914 39.940 39.000 0.044 0.000 1.166 90 F HN 0.191 nan 8.300 nan 0.000 0.511 91 Q N 3.295 123.228 119.800 0.222 0.000 2.360 91 Q HA 0.354 4.694 4.340 0.000 0.000 0.254 91 Q C -0.574 175.514 176.000 0.147 0.000 0.975 91 Q CA -0.429 55.460 55.803 0.144 0.000 0.912 91 Q CB 1.156 29.955 28.738 0.102 0.000 1.212 91 Q HN 0.696 nan 8.270 nan 0.000 0.452 92 E N 0.000 120.269 120.200 0.116 0.000 2.725 92 E HA 0.000 4.350 4.350 0.000 0.000 0.291 92 E CA 0.000 56.452 56.400 0.086 0.000 0.976 92 E CB 0.000 29.747 29.700 0.079 0.000 0.812 92 E HN 0.000 nan 8.360 nan 0.000 0.440