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 3bb6_1_D DATA FIRST_RESID 2 DATA SEQUENCE LQIPQNYIHT RSTPFWNKQT APAGIFERHL DKGTRPGVYP RLSVXHGAVK DATA SEQUENCE YLGYADEHSA EPDQVILIEA GQFAVFPPEK WHNIEAXTDD TYFNIDFFVA DATA SEQUENCE PE 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 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.803 176.870 -0.111 0.000 1.165 2 L CA 0.000 54.797 54.840 -0.072 0.000 0.813 2 L CB 0.000 42.036 42.059 -0.038 0.000 0.961 3 Q N 4.447 124.150 119.800 -0.163 0.000 2.399 3 Q HA 0.686 5.027 4.340 0.001 0.000 0.276 3 Q C -1.040 174.688 176.000 -0.455 0.000 1.098 3 Q CA -0.956 54.710 55.803 -0.228 0.000 0.827 3 Q CB 2.980 31.618 28.738 -0.168 0.000 1.386 3 Q HN 0.592 nan 8.270 nan 0.000 0.443 4 I N 2.527 122.762 120.570 -0.558 0.000 2.342 4 I HA 0.251 4.422 4.170 0.001 0.000 0.291 4 I C -2.049 173.702 176.117 -0.610 0.000 1.010 4 I CA -2.029 58.746 61.300 -0.875 0.000 1.308 4 I CB 0.869 38.356 38.000 -0.856 0.000 1.400 4 I HN 0.285 nan 8.210 nan 0.000 0.488 5 P HA -0.037 nan 4.420 nan 0.000 0.266 5 P C 0.380 177.600 177.300 -0.133 0.000 1.195 5 P CA -0.064 62.863 63.100 -0.287 0.000 0.768 5 P CB 0.533 32.131 31.700 -0.170 0.000 0.838 6 Q N 3.009 122.773 119.800 -0.061 0.000 2.234 6 Q HA -0.231 4.110 4.340 0.001 0.000 0.206 6 Q C 1.262 177.301 176.000 0.064 0.000 0.980 6 Q CA 1.550 57.341 55.803 -0.021 0.000 0.869 6 Q CB -0.152 28.576 28.738 -0.017 0.000 0.912 6 Q HN 0.469 nan 8.270 nan 0.000 0.436 7 N N -0.975 117.809 118.700 0.140 0.000 2.383 7 N HA -0.087 4.654 4.740 0.001 0.000 0.192 7 N C -0.657 174.993 175.510 0.234 0.000 1.141 7 N CA 0.040 53.186 53.050 0.161 0.000 0.851 7 N CB -0.012 38.550 38.487 0.125 0.000 0.976 7 N HN 0.105 nan 8.380 nan 0.000 0.465 8 Y N 1.271 121.606 120.300 0.057 0.000 2.314 8 Y HA 0.365 4.916 4.550 0.001 0.000 0.334 8 Y C 0.681 176.710 175.900 0.215 0.000 1.266 8 Y CA -0.944 57.237 58.100 0.135 0.000 1.391 8 Y CB 0.856 39.405 38.460 0.148 0.000 1.306 8 Y HN -0.051 nan 8.280 nan 0.000 0.558 9 I N 2.949 123.706 120.570 0.311 0.000 2.493 9 I HA 0.223 4.394 4.170 0.001 0.000 0.298 9 I C -0.387 175.857 176.117 0.211 0.000 0.998 9 I CA -0.891 60.559 61.300 0.251 0.000 1.137 9 I CB 0.950 39.006 38.000 0.093 0.000 1.310 9 I HN 0.601 nan 8.210 nan 0.000 0.445 10 H N 5.993 125.035 119.070 -0.046 0.000 2.848 10 H HA 0.100 4.656 4.556 0.001 0.000 0.317 10 H C 0.088 175.236 175.328 -0.300 0.000 1.046 10 H CA 0.894 56.594 56.048 -0.579 0.000 1.470 10 H CB 1.439 30.865 29.762 -0.560 0.000 1.483 10 H HN 0.855 nan 8.280 nan 0.000 0.548 11 T N 2.144 116.258 114.554 -0.733 0.000 3.026 11 T HA 0.181 4.532 4.350 0.001 0.000 0.245 11 T C 0.874 175.296 174.700 -0.464 0.000 1.004 11 T CA -0.308 61.547 62.100 -0.408 0.000 1.069 11 T CB 0.693 69.428 68.868 -0.222 0.000 1.005 11 T HN 0.616 nan 8.240 nan 0.000 0.472 12 R N -0.237 119.864 120.500 -0.667 0.000 2.692 12 R HA 0.630 4.970 4.340 0.001 0.000 0.269 12 R C -1.950 174.235 176.300 -0.191 0.000 1.030 12 R CA -0.490 55.419 56.100 -0.318 0.000 0.882 12 R CB 1.918 32.110 30.300 -0.180 0.000 1.250 12 R HN 0.193 nan 8.270 nan 0.000 0.465 13 S N 0.475 116.156 115.700 -0.032 0.000 2.549 13 S HA 0.444 4.915 4.470 0.001 0.000 0.280 13 S C -0.955 173.572 174.600 -0.121 0.000 1.109 13 S CA -0.742 57.439 58.200 -0.031 0.000 0.905 13 S CB 1.982 65.172 63.200 -0.017 0.000 1.081 13 S HN 0.682 nan 8.310 nan 0.000 0.477 14 T N 0.415 114.811 114.554 -0.262 0.000 2.927 14 T HA 0.703 5.053 4.350 0.001 0.000 0.281 14 T C -2.702 171.564 174.700 -0.724 0.000 0.998 14 T CA -1.962 59.811 62.100 -0.545 0.000 1.019 14 T CB 0.889 69.114 68.868 -1.072 0.000 1.061 14 T HN 0.329 nan 8.240 nan 0.000 0.518 15 P HA 0.323 nan 4.420 nan 0.000 0.289 15 P C -0.638 176.135 177.300 -0.879 0.000 1.299 15 P CA -0.723 61.992 63.100 -0.642 0.000 0.766 15 P CB 0.347 31.866 31.700 -0.302 0.000 1.226 16 F N -0.706 119.030 119.950 -0.356 0.000 2.495 16 F HA 0.171 4.699 4.527 0.001 0.000 0.365 16 F C 0.697 176.366 175.800 -0.218 0.000 1.090 16 F CA 0.733 58.575 58.000 -0.264 0.000 1.235 16 F CB 0.035 38.990 39.000 -0.076 0.000 1.119 16 F HN 0.197 nan 8.300 nan 0.000 0.562 17 W N 2.524 123.708 121.300 -0.193 0.000 2.882 17 W HA 0.371 5.031 4.660 0.001 0.000 0.345 17 W C -0.585 175.811 176.519 -0.205 0.000 1.125 17 W CA -1.097 56.085 57.345 -0.271 0.000 1.167 17 W CB 1.695 30.909 29.460 -0.410 0.000 1.431 17 W HN 0.501 nan 8.180 nan 0.000 0.543 18 N N -0.789 118.097 118.700 0.310 0.000 3.038 18 N HA 0.336 5.077 4.740 0.001 0.000 0.307 18 N C 0.343 176.135 175.510 0.470 0.000 1.441 18 N CA -0.750 52.542 53.050 0.404 0.000 0.772 18 N CB 1.098 39.770 38.487 0.308 0.000 1.651 18 N HN 0.189 nan 8.380 nan 0.000 0.593 19 K N -1.259 119.382 120.400 0.402 0.000 2.228 19 K HA -0.237 4.084 4.320 0.001 0.000 0.205 19 K C 1.163 177.908 176.600 0.240 0.000 1.045 19 K CA 1.767 58.208 56.287 0.257 0.000 0.931 19 K CB -0.022 32.477 32.500 -0.001 0.000 0.727 19 K HN 0.510 nan 8.250 nan 0.000 0.458 20 Q N -0.290 119.623 119.800 0.187 0.000 2.324 20 Q HA -0.036 4.305 4.340 0.001 0.000 0.207 20 Q C 1.803 177.857 176.000 0.090 0.000 0.928 20 Q CA 1.569 57.446 55.803 0.124 0.000 0.890 20 Q CB 0.218 29.005 28.738 0.082 0.000 1.001 20 Q HN 0.343 nan 8.270 nan 0.000 0.517 21 T N -1.998 112.609 114.554 0.089 0.000 3.043 21 T HA 0.367 4.718 4.350 0.001 0.000 0.263 21 T C 0.886 175.420 174.700 -0.277 0.000 1.094 21 T CA 0.263 62.370 62.100 0.011 0.000 1.127 21 T CB -0.278 68.677 68.868 0.145 0.000 0.905 21 T HN 0.288 nan 8.240 nan 0.000 0.490 22 A N 2.783 125.433 122.820 -0.282 0.000 2.406 22 A HA 0.525 4.846 4.320 0.001 0.000 0.243 22 A C -2.391 174.790 177.584 -0.672 0.000 1.082 22 A CA -1.365 50.175 52.037 -0.829 0.000 0.786 22 A CB -0.344 18.504 19.000 -0.253 0.000 1.029 22 A HN 0.268 nan 8.150 nan 0.000 0.495 23 P HA 0.281 nan 4.420 nan 0.000 0.276 23 P C 0.682 177.788 177.300 -0.324 0.000 1.243 23 P CA 0.487 63.294 63.100 -0.489 0.000 0.768 23 P CB 1.162 32.575 31.700 -0.478 0.000 0.856 24 A N 4.625 127.371 122.820 -0.123 0.000 1.903 24 A HA -0.198 4.123 4.320 0.001 0.000 0.219 24 A C 2.303 179.887 177.584 -0.000 0.000 1.191 24 A CA 2.357 54.419 52.037 0.041 0.000 0.638 24 A CB -1.916 17.123 19.000 0.065 0.000 0.823 24 A HN 0.628 nan 8.150 nan 0.000 0.451 25 G N -0.755 108.002 108.800 -0.071 0.000 2.537 25 G HA2 -0.194 3.767 3.960 0.001 0.000 0.220 25 G HA3 -0.194 3.767 3.960 0.001 0.000 0.220 25 G C 1.397 176.240 174.900 -0.095 0.000 1.111 25 G CA 0.942 46.005 45.100 -0.061 0.000 0.748 25 G HN 0.579 nan 8.290 nan 0.000 0.564 26 I N -0.898 119.527 120.570 -0.241 0.000 2.761 26 I HA 0.068 4.239 4.170 0.001 0.000 0.261 26 I C 1.396 177.483 176.117 -0.050 0.000 1.198 26 I CA 0.484 61.661 61.300 -0.205 0.000 1.482 26 I CB 0.110 37.918 38.000 -0.321 0.000 1.100 26 I HN 0.135 nan 8.210 nan 0.000 0.445 27 F N 1.029 121.077 119.950 0.164 0.000 2.789 27 F HA 0.205 4.732 4.527 0.001 0.000 0.300 27 F C 1.080 176.947 175.800 0.112 0.000 1.132 27 F CA 0.020 58.102 58.000 0.136 0.000 1.404 27 F CB -0.301 38.761 39.000 0.103 0.000 1.114 27 F HN -0.001 nan 8.300 nan 0.000 0.584 28 E N 0.081 120.433 120.200 0.253 0.000 2.232 28 E HA 0.376 4.727 4.350 0.001 0.000 0.265 28 E C -0.094 176.595 176.600 0.148 0.000 1.001 28 E CA -1.029 55.470 56.400 0.165 0.000 0.870 28 E CB 1.169 30.944 29.700 0.124 0.000 1.175 28 E HN 0.017 nan 8.360 nan 0.000 0.407 29 R N 1.645 122.158 120.500 0.023 0.000 2.484 29 R HA 0.117 4.458 4.340 0.001 0.000 0.293 29 R C -0.175 176.196 176.300 0.118 0.000 1.023 29 R CA 0.490 56.550 56.100 -0.067 0.000 1.037 29 R CB -0.132 30.014 30.300 -0.256 0.000 0.951 29 R HN 0.607 nan 8.270 nan 0.000 0.418 30 H N -0.207 118.899 119.070 0.059 0.000 2.883 30 H HA 0.568 5.125 4.556 0.001 0.000 0.277 30 H C -1.905 173.243 175.328 -0.300 0.000 1.451 30 H CA -1.039 55.040 56.048 0.052 0.000 1.157 30 H CB 0.779 30.510 29.762 -0.052 0.000 1.851 30 H HN 0.296 nan 8.280 nan 0.000 0.566 31 L N 1.373 122.486 121.223 -0.184 0.000 2.410 31 L HA 0.391 4.731 4.340 0.001 0.000 0.270 31 L C -1.233 175.679 176.870 0.070 0.000 0.983 31 L CA -0.457 54.186 54.840 -0.328 0.000 0.822 31 L CB 2.049 43.555 42.059 -0.923 0.000 1.285 31 L HN 0.720 nan 8.230 nan 0.000 0.409 32 D N 4.287 124.830 120.400 0.238 0.000 2.295 32 D HA 0.255 4.896 4.640 0.001 0.000 0.248 32 D C 0.209 176.561 176.300 0.086 0.000 1.154 32 D CA -0.220 53.925 54.000 0.242 0.000 0.857 32 D CB 1.853 42.931 40.800 0.463 0.000 1.117 32 D HN 0.384 nan 8.370 nan 0.000 0.468 33 K N 1.200 121.602 120.400 0.005 0.000 2.309 33 K HA 0.235 4.556 4.320 0.001 0.000 0.210 33 K C 1.124 177.698 176.600 -0.042 0.000 1.114 33 K CA 0.169 56.437 56.287 -0.031 0.000 0.912 33 K CB -0.293 32.174 32.500 -0.054 0.000 1.198 33 K HN 0.690 nan 8.250 nan 0.000 0.471 34 G N 0.937 109.686 108.800 -0.085 0.000 2.860 34 G HA2 -0.275 3.686 3.960 0.001 0.000 0.553 34 G HA3 -0.275 3.686 3.960 0.001 0.000 0.553 34 G C 0.708 175.566 174.900 -0.070 0.000 1.439 34 G CA 0.230 45.267 45.100 -0.105 0.000 0.879 34 G HN 0.102 nan 8.290 nan 0.000 0.545 35 T N 0.867 115.379 114.554 -0.070 0.000 2.803 35 T HA -0.020 4.331 4.350 0.001 0.000 0.269 35 T C 1.340 176.018 174.700 -0.037 0.000 1.052 35 T CA 2.007 64.076 62.100 -0.052 0.000 1.136 35 T CB -0.125 68.712 68.868 -0.052 0.000 0.864 35 T HN 0.667 nan 8.240 nan 0.000 0.467 36 R N 1.251 121.731 120.500 -0.033 0.000 2.740 36 R HA 0.429 4.770 4.340 0.001 0.000 0.282 36 R C -2.787 173.504 176.300 -0.016 0.000 0.969 36 R CA -2.309 53.777 56.100 -0.023 0.000 0.918 36 R CB 1.086 31.372 30.300 -0.023 0.000 1.175 36 R HN 0.092 nan 8.270 nan 0.000 0.464 37 P HA 0.062 nan 4.420 nan 0.000 0.274 37 P C 0.367 177.661 177.300 -0.010 0.000 1.237 37 P CA 0.177 63.268 63.100 -0.015 0.000 0.793 37 P CB 0.852 32.544 31.700 -0.013 0.000 0.977 38 G N -0.345 108.435 108.800 -0.033 0.000 2.175 38 G HA2 -0.199 3.762 3.960 0.001 0.000 0.244 38 G HA3 -0.199 3.762 3.960 0.001 0.000 0.244 38 G C 0.043 174.900 174.900 -0.071 0.000 0.982 38 G CA -0.030 45.034 45.100 -0.059 0.000 0.641 38 G HN 0.527 nan 8.290 nan 0.000 0.527 39 V N 0.478 120.395 119.914 0.006 0.000 2.763 39 V HA 0.335 4.456 4.120 0.001 0.000 0.306 39 V C 0.397 176.540 176.094 0.081 0.000 1.059 39 V CA 0.238 62.613 62.300 0.124 0.000 1.138 39 V CB 0.560 32.469 31.823 0.144 0.000 0.940 39 V HN 0.236 nan 8.190 nan 0.000 0.489 40 Y N 4.765 125.221 120.300 0.260 0.000 2.328 40 Y HA 0.474 5.024 4.550 0.001 0.000 0.337 40 Y C -2.289 173.690 175.900 0.133 0.000 0.966 40 Y CA -2.477 55.722 58.100 0.164 0.000 1.136 40 Y CB 1.972 40.474 38.460 0.070 0.000 1.170 40 Y HN 0.478 nan 8.280 nan 0.000 0.470 41 P HA 0.416 nan 4.420 nan 0.000 0.292 41 P C -1.018 176.056 177.300 -0.377 0.000 1.283 41 P CA -0.908 62.055 63.100 -0.229 0.000 0.835 41 P CB 1.247 32.859 31.700 -0.146 0.000 1.017 42 R N 3.358 123.583 120.500 -0.457 0.000 2.412 42 R HA 0.453 4.794 4.340 0.001 0.000 0.304 42 R C -1.305 174.767 176.300 -0.380 0.000 1.066 42 R CA -0.741 55.141 56.100 -0.364 0.000 0.923 42 R CB 0.402 30.557 30.300 -0.242 0.000 1.156 42 R HN 0.508 nan 8.270 nan 0.000 0.513 43 L N 4.063 125.019 121.223 -0.445 0.000 2.265 43 L HA 0.408 4.749 4.340 0.001 0.000 0.288 43 L C -0.662 176.238 176.870 0.049 0.000 1.058 43 L CA -0.156 54.566 54.840 -0.197 0.000 0.809 43 L CB 1.348 43.261 42.059 -0.242 0.000 1.179 43 L HN 0.707 nan 8.230 nan 0.000 0.429 44 S N 4.107 119.890 115.700 0.138 0.000 2.473 44 S HA 0.692 5.162 4.470 0.001 0.000 0.307 44 S C -0.377 174.380 174.600 0.262 0.000 1.094 44 S CA -0.841 57.487 58.200 0.214 0.000 1.070 44 S CB 1.786 65.095 63.200 0.182 0.000 1.019 44 S HN 0.356 nan 8.310 nan 0.000 0.480 48 G N 1.682 110.156 108.800 -0.544 0.000 2.509 48 G HA2 0.372 4.332 3.960 0.001 0.000 0.259 48 G HA3 0.372 4.332 3.960 0.001 0.000 0.259 48 G C -0.473 174.370 174.900 -0.096 0.000 1.169 48 G CA 0.187 45.133 45.100 -0.257 0.000 0.953 48 G HN 1.610 nan 8.290 nan 0.000 0.563 49 A N -2.251 120.571 122.820 0.004 0.000 2.589 49 A HA 0.798 5.119 4.320 0.001 0.000 0.296 49 A C -0.909 176.718 177.584 0.072 0.000 1.062 49 A CA 0.416 52.470 52.037 0.029 0.000 0.686 49 A CB 1.861 20.864 19.000 0.004 0.000 1.282 49 A HN 1.980 nan 8.150 nan 0.000 0.404 50 V N 1.389 121.342 119.914 0.066 0.000 2.735 50 V HA 0.626 4.747 4.120 0.001 0.000 0.310 50 V C -0.160 175.978 176.094 0.075 0.000 1.061 50 V CA -0.642 61.693 62.300 0.058 0.000 0.913 50 V CB 2.039 33.840 31.823 -0.036 0.000 1.005 50 V HN 0.960 nan 8.190 nan 0.000 0.428 51 K N 2.903 123.354 120.400 0.085 0.000 2.270 51 K HA 0.534 4.854 4.320 0.001 0.000 0.255 51 K C -1.585 175.080 176.600 0.109 0.000 0.936 51 K CA -0.621 55.718 56.287 0.087 0.000 0.809 51 K CB 1.543 34.074 32.500 0.053 0.000 1.131 51 K HN 0.659 nan 8.250 nan 0.000 0.427 52 Y N 4.768 125.036 120.300 -0.053 0.000 2.330 52 Y HA 0.485 5.035 4.550 0.001 0.000 0.336 52 Y C -1.661 174.139 175.900 -0.167 0.000 1.036 52 Y CA -0.798 57.197 58.100 -0.175 0.000 1.125 52 Y CB 0.827 39.066 38.460 -0.369 0.000 1.194 52 Y HN 0.471 nan 8.280 nan 0.000 0.469 53 L N 6.931 127.731 121.223 -0.704 0.000 2.345 53 L HA 0.602 4.943 4.340 0.001 0.000 0.274 53 L C 0.300 176.580 176.870 -0.983 0.000 0.999 53 L CA -0.264 54.191 54.840 -0.642 0.000 0.849 53 L CB 1.598 43.455 42.059 -0.338 0.000 1.220 53 L HN 0.879 nan 8.230 nan 0.000 0.422 54 G N 1.572 109.828 108.800 -0.907 0.000 2.389 54 G HA2 0.597 4.558 3.960 0.001 0.000 0.317 54 G HA3 0.597 4.558 3.960 0.001 0.000 0.317 54 G C -1.420 173.164 174.900 -0.527 0.000 1.137 54 G CA -0.185 44.594 45.100 -0.534 0.000 0.870 54 G HN 0.274 nan 8.290 nan 0.000 0.496 55 Y N -0.104 120.198 120.300 0.003 0.000 2.524 55 Y HA 0.513 5.063 4.550 0.001 0.000 0.344 55 Y C 1.248 177.192 175.900 0.074 0.000 1.012 55 Y CA -0.327 57.787 58.100 0.024 0.000 1.068 55 Y CB 2.250 40.707 38.460 -0.004 0.000 1.249 55 Y HN 0.605 nan 8.280 nan 0.000 0.468 56 A N 0.775 123.711 122.820 0.193 0.000 1.972 56 A HA -0.026 4.294 4.320 0.001 0.000 0.219 56 A C 0.064 177.740 177.584 0.154 0.000 1.169 56 A CA 2.359 54.479 52.037 0.139 0.000 0.635 56 A CB -0.808 18.247 19.000 0.092 0.000 0.810 56 A HN 0.898 nan 8.150 nan 0.000 0.446 57 D N -4.912 115.560 120.400 0.121 0.000 2.779 57 D HA 0.201 4.841 4.640 0.001 0.000 0.331 57 D C 0.320 176.400 176.300 -0.366 0.000 1.331 57 D CA -0.160 53.846 54.000 0.010 0.000 0.866 57 D CB -0.056 40.735 40.800 -0.014 0.000 1.409 57 D HN -0.071 nan 8.370 nan 0.000 0.486 58 E N -1.484 118.155 120.200 -0.935 0.000 2.160 58 E HA -0.236 4.114 4.350 0.001 0.000 0.195 58 E C 0.432 176.337 176.600 -1.159 0.000 0.991 58 E CA 1.180 56.577 56.400 -1.672 0.000 0.810 58 E CB 0.012 28.553 29.700 -1.932 0.000 0.742 58 E HN 0.409 nan 8.360 nan 0.000 0.466 59 H N -0.878 117.947 119.070 -0.408 0.000 2.784 59 H HA 0.246 4.803 4.556 0.001 0.000 0.273 59 H C 0.077 175.300 175.328 -0.174 0.000 1.112 59 H CA -0.133 55.747 56.048 -0.279 0.000 1.162 59 H CB 0.576 30.213 29.762 -0.208 0.000 1.586 59 H HN -0.082 nan 8.280 nan 0.000 0.548 60 S N 0.918 116.586 115.700 -0.054 0.000 2.558 60 S HA 0.105 4.576 4.470 0.001 0.000 0.291 60 S C 1.552 176.177 174.600 0.042 0.000 1.306 60 S CA 0.277 58.502 58.200 0.042 0.000 1.056 60 S CB 1.274 64.557 63.200 0.139 0.000 0.836 60 S HN 0.538 nan 8.310 nan 0.000 0.504 61 A N 3.070 125.923 122.820 0.055 0.000 1.970 61 A HA 0.078 4.399 4.320 0.001 0.000 0.216 61 A C 0.675 178.325 177.584 0.109 0.000 1.170 61 A CA 0.772 52.838 52.037 0.048 0.000 0.645 61 A CB -0.004 19.014 19.000 0.029 0.000 0.816 61 A HN 0.819 nan 8.150 nan 0.000 0.447 62 E N -0.490 119.796 120.200 0.144 0.000 2.343 62 E HA 0.394 4.745 4.350 0.001 0.000 0.270 62 E C -2.889 173.788 176.600 0.129 0.000 0.895 62 E CA -2.468 54.019 56.400 0.145 0.000 0.767 62 E CB 2.116 31.850 29.700 0.056 0.000 1.248 62 E HN 0.122 nan 8.360 nan 0.000 0.440 63 P HA 0.061 nan 4.420 nan 0.000 0.278 63 P C -0.557 176.616 177.300 -0.211 0.000 1.238 63 P CA -0.133 62.681 63.100 -0.477 0.000 0.794 63 P CB 0.962 32.169 31.700 -0.823 0.000 0.955 64 D N 0.235 120.534 120.400 -0.169 0.000 2.379 64 D HA 0.042 4.683 4.640 0.001 0.000 0.208 64 D C 0.360 176.623 176.300 -0.062 0.000 1.065 64 D CA 0.465 54.423 54.000 -0.070 0.000 0.848 64 D CB 0.300 41.091 40.800 -0.015 0.000 0.949 64 D HN 0.416 nan 8.370 nan 0.000 0.509 65 Q N 0.237 119.975 119.800 -0.103 0.000 2.289 65 Q HA 0.562 4.902 4.340 0.001 0.000 0.270 65 Q C -2.111 173.867 176.000 -0.037 0.000 1.038 65 Q CA -0.772 55.016 55.803 -0.024 0.000 0.812 65 Q CB 2.649 31.434 28.738 0.078 0.000 1.300 65 Q HN -0.065 nan 8.270 nan 0.000 0.427 66 V N 5.140 125.059 119.914 0.008 0.000 2.686 66 V HA 0.596 4.717 4.120 0.001 0.000 0.306 66 V C -0.810 175.318 176.094 0.057 0.000 1.065 66 V CA -0.524 61.787 62.300 0.019 0.000 0.894 66 V CB 1.954 33.761 31.823 -0.028 0.000 1.004 66 V HN 0.711 nan 8.190 nan 0.000 0.424 67 I N 5.174 125.808 120.570 0.105 0.000 2.534 67 I HA 0.427 4.597 4.170 0.001 0.000 0.288 67 I C -1.206 174.949 176.117 0.064 0.000 1.077 67 I CA -0.732 60.602 61.300 0.057 0.000 1.051 67 I CB 2.192 40.200 38.000 0.013 0.000 1.234 67 I HN 0.386 nan 8.210 nan 0.000 0.425 68 L N 7.827 129.067 121.223 0.028 0.000 2.275 68 L HA 0.575 4.915 4.340 0.001 0.000 0.288 68 L C -0.682 176.200 176.870 0.020 0.000 1.046 68 L CA 0.003 54.860 54.840 0.028 0.000 0.805 68 L CB 0.868 42.933 42.059 0.010 0.000 1.193 68 L HN 0.385 nan 8.230 nan 0.000 0.426 69 I N 5.092 125.686 120.570 0.039 0.000 2.355 69 I HA 0.371 4.542 4.170 0.001 0.000 0.288 69 I C -0.090 176.042 176.117 0.024 0.000 0.999 69 I CA -0.479 60.840 61.300 0.032 0.000 1.163 69 I CB 1.092 39.138 38.000 0.076 0.000 1.316 69 I HN 0.577 nan 8.210 nan 0.000 0.454 70 E N 4.176 124.376 120.200 -0.000 0.000 2.232 70 E HA 0.605 4.956 4.350 0.001 0.000 0.265 70 E C -0.220 176.376 176.600 -0.007 0.000 1.001 70 E CA -1.084 55.309 56.400 -0.011 0.000 0.870 70 E CB 1.726 31.410 29.700 -0.027 0.000 1.175 70 E HN 0.669 nan 8.360 nan 0.000 0.407 71 A N 0.608 123.411 122.820 -0.028 0.000 2.584 71 A HA 0.299 4.620 4.320 0.001 0.000 0.239 71 A C 1.167 178.751 177.584 0.001 0.000 1.043 71 A CA 1.138 53.162 52.037 -0.022 0.000 0.756 71 A CB -0.816 18.146 19.000 -0.063 0.000 0.963 71 A HN 0.866 nan 8.150 nan 0.000 0.511 72 G N 1.487 110.305 108.800 0.029 0.000 2.175 72 G HA2 -0.176 3.784 3.960 0.001 0.000 0.244 72 G HA3 -0.176 3.784 3.960 0.001 0.000 0.244 72 G C -0.006 174.919 174.900 0.042 0.000 0.982 72 G CA 0.509 45.632 45.100 0.039 0.000 0.641 72 G HN 1.063 nan 8.290 nan 0.000 0.527 73 Q N -0.929 118.896 119.800 0.041 0.000 2.458 73 Q HA 0.799 5.140 4.340 0.001 0.000 0.282 73 Q C -0.494 175.558 176.000 0.087 0.000 1.106 73 Q CA -1.011 54.785 55.803 -0.013 0.000 0.814 73 Q CB 2.193 30.882 28.738 -0.081 0.000 1.425 73 Q HN 0.728 nan 8.270 nan 0.000 0.437 74 F N -1.514 118.423 119.950 -0.022 0.000 2.643 74 F HA 0.952 5.479 4.527 0.001 0.000 0.314 74 F C -1.696 174.069 175.800 -0.057 0.000 1.096 74 F CA -1.274 56.703 58.000 -0.038 0.000 0.953 74 F CB 1.323 40.288 39.000 -0.058 0.000 1.345 74 F HN 0.583 nan 8.300 nan 0.000 0.468 75 A N 1.289 124.224 122.820 0.192 0.000 2.455 75 A HA 0.715 5.036 4.320 0.001 0.000 0.300 75 A C -1.837 175.793 177.584 0.076 0.000 1.040 75 A CA -0.858 51.223 52.037 0.073 0.000 0.697 75 A CB 1.503 20.550 19.000 0.078 0.000 1.265 75 A HN 0.836 nan 8.150 nan 0.000 0.407 76 V N 2.989 122.940 119.914 0.063 0.000 2.432 76 V HA 0.376 4.496 4.120 0.001 0.000 0.275 76 V C -0.697 175.466 176.094 0.114 0.000 1.043 76 V CA -0.245 62.059 62.300 0.007 0.000 0.925 76 V CB 0.589 32.390 31.823 -0.036 0.000 0.985 76 V HN 0.640 nan 8.190 nan 0.000 0.466 77 F N 5.454 125.331 119.950 -0.121 0.000 2.404 77 F HA 0.447 4.975 4.527 0.001 0.000 0.345 77 F C -1.959 173.790 175.800 -0.085 0.000 1.110 77 F CA -3.681 54.164 58.000 -0.258 0.000 1.130 77 F CB 0.640 39.498 39.000 -0.236 0.000 1.129 77 F HN 0.306 nan 8.300 nan 0.000 0.500 78 P HA 0.110 nan 4.420 nan 0.000 0.266 78 P C -2.499 174.835 177.300 0.056 0.000 1.215 78 P CA -0.726 62.423 63.100 0.081 0.000 0.763 78 P CB 0.053 31.790 31.700 0.062 0.000 0.806 79 P HA 0.069 nan 4.420 nan 0.000 0.271 79 P C 0.161 177.437 177.300 -0.040 0.000 1.216 79 P CA 0.424 63.470 63.100 -0.090 0.000 0.776 79 P CB 0.340 31.846 31.700 -0.322 0.000 0.881 80 E N -1.241 118.939 120.200 -0.035 0.000 3.673 80 E HA -0.246 4.104 4.350 0.001 0.000 0.309 80 E C -0.109 176.459 176.600 -0.054 0.000 0.819 80 E CA 1.251 57.610 56.400 -0.068 0.000 1.111 80 E CB -1.434 28.243 29.700 -0.039 0.000 1.561 80 E HN 0.460 nan 8.360 nan 0.000 0.450 81 K N 0.168 120.583 120.400 0.025 0.000 2.235 81 K HA 0.311 4.632 4.320 0.001 0.000 0.266 81 K C -0.696 176.027 176.600 0.204 0.000 0.980 81 K CA -0.785 55.579 56.287 0.127 0.000 0.849 81 K CB 0.535 33.135 32.500 0.166 0.000 1.098 81 K HN -0.031 nan 8.250 nan 0.000 0.445 82 W N 4.987 126.381 121.300 0.156 0.000 2.193 82 W HA 0.062 4.723 4.660 0.001 0.000 0.338 82 W C 0.850 177.457 176.519 0.147 0.000 1.310 82 W CA 0.688 58.076 57.345 0.072 0.000 1.243 82 W CB 0.327 29.765 29.460 -0.037 0.000 1.165 82 W HN 0.620 nan 8.180 nan 0.000 0.566 83 H N 0.022 119.119 119.070 0.046 0.000 2.887 83 H HA 0.473 5.029 4.556 0.001 0.000 0.290 83 H C -1.558 173.588 175.328 -0.303 0.000 1.429 83 H CA -1.250 54.703 56.048 -0.158 0.000 1.137 83 H CB 1.049 30.462 29.762 -0.582 0.000 1.824 83 H HN 0.507 nan 8.280 nan 0.000 0.520 84 N N -0.198 118.362 118.700 -0.234 0.000 2.710 84 N HA 0.456 5.197 4.740 0.001 0.000 0.257 84 N C -1.239 174.284 175.510 0.021 0.000 1.327 84 N CA -0.710 52.284 53.050 -0.094 0.000 0.861 84 N CB 2.448 40.962 38.487 0.046 0.000 1.532 84 N HN 0.812 nan 8.380 nan 0.000 0.499 85 I N -2.807 117.869 120.570 0.178 0.000 2.982 85 I HA 0.715 4.886 4.170 0.001 0.000 0.312 85 I C -0.812 175.503 176.117 0.330 0.000 1.041 85 I CA -0.758 60.662 61.300 0.199 0.000 1.053 85 I CB 2.179 40.305 38.000 0.210 0.000 1.248 85 I HN 0.702 nan 8.210 nan 0.000 0.471 86 E N 2.366 122.715 120.200 0.248 0.000 2.274 86 E HA 0.631 4.982 4.350 0.001 0.000 0.269 86 E C -1.142 175.559 176.600 0.169 0.000 0.891 86 E CA -0.774 55.751 56.400 0.210 0.000 0.784 86 E CB 2.143 31.904 29.700 0.103 0.000 1.225 86 E HN 0.915 nan 8.360 nan 0.000 0.412 90 D N -0.027 120.432 120.400 0.099 0.000 2.271 90 D HA 0.039 4.680 4.640 0.001 0.000 0.206 90 D C 0.994 177.395 176.300 0.170 0.000 0.967 90 D CA 0.624 54.692 54.000 0.114 0.000 0.867 90 D CB 0.144 40.993 40.800 0.082 0.000 0.960 90 D HN 0.561 nan 8.370 nan 0.000 0.509 91 D N 0.731 121.245 120.400 0.190 0.000 2.347 91 D HA -0.032 4.609 4.640 0.001 0.000 0.215 91 D C 0.382 176.928 176.300 0.411 0.000 0.976 91 D CA 0.458 54.631 54.000 0.288 0.000 0.884 91 D CB 0.200 41.186 40.800 0.309 0.000 0.915 91 D HN 0.045 nan 8.370 nan 0.000 0.526 92 T N 1.271 116.008 114.554 0.304 0.000 2.916 92 T HA 0.187 4.537 4.350 0.001 0.000 0.303 92 T C -0.124 174.868 174.700 0.488 0.000 1.025 92 T CA 0.172 62.461 62.100 0.316 0.000 1.142 92 T CB 0.151 69.174 68.868 0.258 0.000 0.947 92 T HN 0.120 nan 8.240 nan 0.000 0.544 93 Y N 1.746 122.260 120.300 0.358 0.000 2.519 93 Y HA 0.701 5.251 4.550 0.001 0.000 0.336 93 Y C -1.293 174.854 175.900 0.412 0.000 1.089 93 Y CA -2.294 56.001 58.100 0.325 0.000 1.025 93 Y CB 0.931 39.492 38.460 0.169 0.000 1.318 93 Y HN 0.614 nan 8.280 nan 0.000 0.452 94 F N 0.434 120.698 119.950 0.523 0.000 2.869 94 F HA 0.772 5.299 4.527 0.001 0.000 0.325 94 F C -1.678 174.354 175.800 0.387 0.000 1.184 94 F CA -1.109 57.137 58.000 0.409 0.000 0.951 94 F CB 1.721 40.896 39.000 0.292 0.000 1.421 94 F HN 0.790 nan 8.300 nan 0.000 0.501 95 N N 0.153 119.018 118.700 0.274 0.000 2.591 95 N HA 0.509 5.249 4.740 0.001 0.000 0.263 95 N C -2.166 173.345 175.510 0.002 0.000 1.308 95 N CA -0.541 52.421 53.050 -0.147 0.000 0.837 95 N CB 2.416 40.584 38.487 -0.531 0.000 1.548 95 N HN 0.810 nan 8.380 nan 0.000 0.493 96 I N 0.505 120.972 120.570 -0.171 0.000 2.509 96 I HA 0.351 4.522 4.170 0.001 0.000 0.293 96 I C -0.816 175.072 176.117 -0.381 0.000 1.020 96 I CA -0.772 60.372 61.300 -0.260 0.000 1.088 96 I CB 1.906 39.749 38.000 -0.262 0.000 1.267 96 I HN 0.339 nan 8.210 nan 0.000 0.430 97 D N 5.231 125.364 120.400 -0.445 0.000 2.362 97 D HA 0.493 5.133 4.640 0.001 0.000 0.247 97 D C -1.121 174.866 176.300 -0.522 0.000 1.050 97 D CA -0.123 53.689 54.000 -0.313 0.000 0.839 97 D CB 2.367 43.160 40.800 -0.012 0.000 1.283 97 D HN 0.100 nan 8.370 nan 0.000 0.477 98 F N 1.258 121.027 119.950 -0.303 0.000 2.495 98 F HA 0.494 5.022 4.527 0.001 0.000 0.327 98 F C -0.190 175.375 175.800 -0.392 0.000 1.103 98 F CA -0.819 57.075 58.000 -0.176 0.000 0.949 98 F CB 1.187 40.101 39.000 -0.144 0.000 1.142 98 F HN 0.107 nan 8.300 nan 0.000 0.457 99 F N 1.852 121.910 119.950 0.180 0.000 2.520 99 F HA 0.756 5.284 4.527 0.001 0.000 0.322 99 F C -0.457 175.569 175.800 0.376 0.000 1.103 99 F CA -1.123 57.011 58.000 0.222 0.000 0.926 99 F CB 1.939 41.061 39.000 0.203 0.000 1.154 99 F HN 0.076 nan 8.300 nan 0.000 0.453 100 V N 1.811 121.969 119.914 0.407 0.000 2.914 100 V HA 0.761 4.882 4.120 0.001 0.000 0.314 100 V C -0.101 175.816 176.094 -0.295 0.000 1.084 100 V CA -1.385 61.027 62.300 0.186 0.000 0.963 100 V CB 1.903 33.750 31.823 0.041 0.000 1.025 100 V HN 0.946 nan 8.190 nan 0.000 0.432 101 A N 4.661 127.034 122.820 -0.744 0.000 2.520 101 A HA 0.386 4.707 4.320 0.001 0.000 0.235 101 A C -2.011 175.307 177.584 -0.442 0.000 1.065 101 A CA -0.611 50.780 52.037 -1.077 0.000 0.764 101 A CB -0.517 18.136 19.000 -0.578 0.000 1.002 101 A HN 0.673 nan 8.150 nan 0.000 0.502 102 P HA -0.012 nan 4.420 nan 0.000 0.260 102 P C 0.276 177.516 177.300 -0.099 0.000 1.185 102 P CA 0.104 63.124 63.100 -0.133 0.000 0.763 102 P CB 0.328 31.985 31.700 -0.073 0.000 0.776 103 E N 0.000 120.158 120.200 -0.069 0.000 2.725 103 E HA 0.000 4.351 4.350 0.001 0.000 0.291 103 E CA 0.000 56.370 56.400 -0.051 0.000 0.976 103 E CB 0.000 29.679 29.700 -0.035 0.000 0.812 103 E HN 0.000 nan 8.360 nan 0.000 0.440