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 1xb9_1_H DATA FIRST_RESID 15 DATA SEQUENCE SQNFLFGCEL KADKKEYSFK VEDDXNEHQL SLRTVSLGAS AKDELHVVEA DATA SEQUENCE EGINYEGKTI KIALASLKPS VQPTVSLGGF EITPPVILRL KSGSGPVYVS DATA SEQUENCE GQHLVALE 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 15 S HA 0.000 nan 4.470 nan 0.000 0.327 15 S C 0.000 174.583 174.600 -0.029 0.000 1.055 15 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 15 S CB 0.000 63.196 63.200 -0.007 0.000 0.593 16 Q N 1.729 121.514 119.800 -0.026 0.000 2.306 16 Q HA 0.742 5.082 4.340 0.000 0.000 0.269 16 Q C -0.858 175.027 176.000 -0.192 0.000 1.053 16 Q CA -1.117 54.600 55.803 -0.144 0.000 0.879 16 Q CB 1.115 29.748 28.738 -0.175 0.000 1.344 16 Q HN 0.531 nan 8.270 nan 0.000 0.464 17 N N 0.286 118.697 118.700 -0.482 0.000 2.371 17 N HA 0.496 5.236 4.740 0.000 0.000 0.291 17 N C -2.090 173.089 175.510 -0.552 0.000 1.053 17 N CA -0.337 52.537 53.050 -0.293 0.000 0.870 17 N CB 1.039 39.432 38.487 -0.157 0.000 1.503 17 N HN 0.472 nan 8.380 nan 0.000 0.485 18 F N 1.359 121.355 119.950 0.076 0.000 2.588 18 F HA 0.510 5.037 4.527 0.000 0.000 0.314 18 F C 0.317 176.194 175.800 0.128 0.000 1.069 18 F CA -0.964 57.083 58.000 0.077 0.000 0.931 18 F CB 1.428 40.456 39.000 0.047 0.000 1.260 18 F HN 0.130 nan 8.300 nan 0.000 0.465 19 L N 2.204 123.604 121.223 0.295 0.000 2.485 19 L HA 0.083 4.423 4.340 0.000 0.000 0.275 19 L C -0.749 176.299 176.870 0.297 0.000 1.207 19 L CA 0.403 55.378 54.840 0.225 0.000 0.855 19 L CB 0.296 42.435 42.059 0.133 0.000 1.114 19 L HN 0.526 nan 8.230 nan 0.000 0.485 20 F N 1.939 121.952 119.950 0.105 0.000 2.547 20 F HA 0.746 5.273 4.527 0.000 0.000 0.316 20 F C -0.007 175.789 175.800 -0.008 0.000 1.121 20 F CA -0.329 57.711 58.000 0.067 0.000 0.911 20 F CB 1.817 40.830 39.000 0.022 0.000 1.179 20 F HN 0.374 nan 8.300 nan 0.000 0.443 21 G N 2.316 110.463 108.800 -1.088 0.000 2.708 21 G HA2 0.685 4.645 3.960 0.000 0.000 0.289 21 G HA3 0.685 4.645 3.960 0.000 0.000 0.289 21 G C -1.817 172.408 174.900 -1.125 0.000 1.416 21 G CA -0.468 44.044 45.100 -0.979 0.000 0.829 21 G HN 1.384 nan 8.290 nan 0.000 0.480 22 C N -1.318 117.611 119.300 -0.620 0.000 3.312 22 C HA 0.856 5.317 4.460 0.000 0.000 0.332 22 C C -1.064 173.793 174.990 -0.222 0.000 1.340 22 C CA -1.026 57.706 59.018 -0.477 0.000 1.265 22 C CB 1.278 28.581 27.740 -0.729 0.000 1.563 22 C HN 1.010 nan 8.230 nan 0.000 0.471 23 E N 0.884 120.962 120.200 -0.204 0.000 2.210 23 E HA 0.699 5.049 4.350 0.000 0.000 0.266 23 E C -1.494 174.964 176.600 -0.238 0.000 0.883 23 E CA -0.582 55.585 56.400 -0.387 0.000 0.761 23 E CB 1.346 30.779 29.700 -0.445 0.000 1.156 23 E HN 0.729 nan 8.360 nan 0.000 0.412 24 L N 5.319 126.393 121.223 -0.248 0.000 2.287 24 L HA 0.520 4.860 4.340 0.000 0.000 0.287 24 L C -0.128 176.663 176.870 -0.133 0.000 1.022 24 L CA -0.607 54.164 54.840 -0.114 0.000 0.814 24 L CB 0.939 42.971 42.059 -0.046 0.000 1.217 24 L HN 0.522 nan 8.230 nan 0.000 0.420 25 K N 1.479 121.831 120.400 -0.081 0.000 2.430 25 K HA 0.769 5.089 4.320 0.000 0.000 0.268 25 K C 0.533 177.122 176.600 -0.019 0.000 1.043 25 K CA -0.491 55.761 56.287 -0.059 0.000 0.899 25 K CB 1.473 33.925 32.500 -0.080 0.000 1.472 25 K HN 0.227 nan 8.250 nan 0.000 0.451 26 A N 0.636 123.452 122.820 -0.007 0.000 1.917 26 A HA -0.211 4.110 4.320 0.000 0.000 0.219 26 A C 1.315 178.897 177.584 -0.002 0.000 1.182 26 A CA 2.309 54.347 52.037 0.001 0.000 0.633 26 A CB -0.946 18.057 19.000 0.005 0.000 0.819 26 A HN 0.902 nan 8.150 nan 0.000 0.448 27 D N -2.211 118.187 120.400 -0.003 0.000 2.462 27 D HA 0.166 4.807 4.640 0.000 0.000 0.221 27 D C 0.162 176.462 176.300 -0.001 0.000 1.173 27 D CA -0.052 53.947 54.000 -0.002 0.000 0.831 27 D CB -0.127 40.673 40.800 -0.001 0.000 1.001 27 D HN 0.313 nan 8.370 nan 0.000 0.499 28 K N 0.759 121.157 120.400 -0.003 0.000 2.790 28 K HA 0.210 4.531 4.320 0.000 0.000 0.253 28 K C 0.052 176.656 176.600 0.007 0.000 1.082 28 K CA -0.311 55.978 56.287 0.004 0.000 1.067 28 K CB 0.917 33.421 32.500 0.008 0.000 1.284 28 K HN -0.246 nan 8.250 nan 0.000 0.529 29 K N 1.013 121.419 120.400 0.011 0.000 2.379 29 K HA 0.081 4.401 4.320 0.000 0.000 0.194 29 K C -0.348 176.271 176.600 0.032 0.000 1.031 29 K CA 0.604 56.900 56.287 0.014 0.000 1.037 29 K CB 0.508 33.014 32.500 0.010 0.000 0.824 29 K HN 0.467 nan 8.250 nan 0.000 0.516 30 E N -0.221 120.004 120.200 0.041 0.000 2.256 30 E HA 0.229 4.579 4.350 0.000 0.000 0.267 30 E C -1.669 175.001 176.600 0.116 0.000 0.892 30 E CA -0.928 55.511 56.400 0.064 0.000 0.775 30 E CB 1.906 31.622 29.700 0.027 0.000 1.207 30 E HN -0.059 nan 8.360 nan 0.000 0.420 31 Y N 0.968 121.292 120.300 0.041 0.000 2.338 31 Y HA 0.293 4.843 4.550 0.000 0.000 0.333 31 Y C -0.855 175.106 175.900 0.100 0.000 0.968 31 Y CA -0.641 57.505 58.100 0.077 0.000 1.123 31 Y CB 1.848 40.377 38.460 0.115 0.000 1.165 31 Y HN 0.441 nan 8.280 nan 0.000 0.452 32 S N 7.322 122.686 115.700 -0.560 0.000 2.422 32 S HA 0.394 4.865 4.470 0.000 0.000 0.308 32 S C -1.270 173.099 174.600 -0.384 0.000 1.097 32 S CA -0.430 57.575 58.200 -0.325 0.000 1.099 32 S CB -0.198 62.854 63.200 -0.245 0.000 0.976 32 S HN 0.541 nan 8.310 nan 0.000 0.471 33 F N 5.690 125.570 119.950 -0.117 0.000 2.361 33 F HA 0.691 5.218 4.527 0.000 0.000 0.364 33 F C -0.158 175.617 175.800 -0.043 0.000 1.120 33 F CA -0.381 57.645 58.000 0.043 0.000 1.102 33 F CB 0.625 39.709 39.000 0.141 0.000 1.183 33 F HN 0.635 nan 8.300 nan 0.000 0.476 34 K N 4.500 124.567 120.400 -0.555 0.000 2.551 34 K HA 0.760 5.080 4.320 0.000 0.000 0.269 34 K C -2.135 174.115 176.600 -0.584 0.000 0.949 34 K CA -0.752 55.204 56.287 -0.553 0.000 0.849 34 K CB 2.106 34.449 32.500 -0.261 0.000 1.411 34 K HN 0.376 nan 8.250 nan 0.000 0.432 35 V N 1.302 120.898 119.914 -0.530 0.000 2.876 35 V HA 0.513 4.633 4.120 0.000 0.000 0.312 35 V C -1.129 174.760 176.094 -0.343 0.000 1.085 35 V CA -0.902 61.100 62.300 -0.496 0.000 0.945 35 V CB 1.892 33.229 31.823 -0.810 0.000 1.017 35 V HN 0.780 nan 8.190 nan 0.000 0.428 36 E N 2.631 122.673 120.200 -0.264 0.000 2.182 36 E HA 0.578 4.928 4.350 0.000 0.000 0.258 36 E C -1.553 174.971 176.600 -0.126 0.000 0.879 36 E CA -0.426 55.881 56.400 -0.156 0.000 0.754 36 E CB 2.216 31.849 29.700 -0.113 0.000 1.162 36 E HN 0.748 nan 8.360 nan 0.000 0.419 37 D N 2.081 122.438 120.400 -0.072 0.000 2.717 37 D HA 0.292 4.932 4.640 0.000 0.000 0.223 37 D C -0.236 176.102 176.300 0.063 0.000 1.240 37 D CA 0.839 54.847 54.000 0.013 0.000 0.801 37 D CB 1.645 42.501 40.800 0.094 0.000 1.556 37 D HN 0.608 nan 8.370 nan 0.000 0.462 41 E N 1.410 121.672 120.200 0.102 0.000 2.289 41 E HA 0.327 4.677 4.350 0.000 0.000 0.278 41 E C -0.836 175.846 176.600 0.136 0.000 1.032 41 E CA -0.251 56.247 56.400 0.162 0.000 0.854 41 E CB 0.709 30.470 29.700 0.101 0.000 1.046 41 E HN 0.732 nan 8.360 nan 0.000 0.409 42 H N 1.204 120.366 119.070 0.153 0.000 2.479 42 H HA 0.371 4.927 4.556 0.000 0.000 0.335 42 H C -0.205 175.227 175.328 0.173 0.000 1.142 42 H CA -0.371 55.817 56.048 0.234 0.000 1.234 42 H CB 1.254 31.199 29.762 0.305 0.000 1.503 42 H HN 0.262 nan 8.280 nan 0.000 0.510 43 Q N 1.362 121.301 119.800 0.231 0.000 2.284 43 Q HA 0.268 4.608 4.340 0.000 0.000 0.269 43 Q C -1.335 174.591 176.000 -0.124 0.000 1.026 43 Q CA -1.109 54.743 55.803 0.081 0.000 0.831 43 Q CB 3.163 31.936 28.738 0.059 0.000 1.322 43 Q HN 0.326 nan 8.270 nan 0.000 0.419 44 L N 1.560 122.545 121.223 -0.396 0.000 2.290 44 L HA 0.312 4.652 4.340 0.000 0.000 0.284 44 L C -0.277 176.373 176.870 -0.367 0.000 1.078 44 L CA 0.510 54.937 54.840 -0.688 0.000 0.815 44 L CB 1.545 42.877 42.059 -1.211 0.000 1.162 44 L HN 0.489 nan 8.230 nan 0.000 0.435 45 S N 5.836 121.386 115.700 -0.251 0.000 2.532 45 S HA 0.498 4.968 4.470 0.000 0.000 0.318 45 S C -0.398 174.147 174.600 -0.092 0.000 1.083 45 S CA -0.732 57.407 58.200 -0.102 0.000 1.131 45 S CB -0.165 63.020 63.200 -0.024 0.000 0.973 45 S HN 0.501 nan 8.310 nan 0.000 0.468 46 L N 5.755 126.927 121.223 -0.084 0.000 2.410 46 L HA 0.402 4.743 4.340 0.000 0.000 0.273 46 L C 1.640 178.533 176.870 0.037 0.000 1.152 46 L CA -0.530 54.277 54.840 -0.056 0.000 0.855 46 L CB 0.466 42.459 42.059 -0.111 0.000 1.129 46 L HN 0.602 nan 8.230 nan 0.000 0.463 47 R N 1.279 121.809 120.500 0.050 0.000 2.064 47 R HA 0.178 4.518 4.340 0.000 0.000 0.210 47 R C 0.448 176.781 176.300 0.054 0.000 1.221 47 R CA 0.882 57.015 56.100 0.055 0.000 1.055 47 R CB 0.286 30.617 30.300 0.051 0.000 0.946 47 R HN 0.766 nan 8.270 nan 0.000 0.459 48 T N -1.168 113.419 114.554 0.054 0.000 2.907 48 T HA 0.616 4.966 4.350 0.000 0.000 0.292 48 T C -0.378 174.355 174.700 0.054 0.000 1.043 48 T CA -0.749 61.379 62.100 0.048 0.000 1.003 48 T CB 2.486 71.373 68.868 0.033 0.000 1.084 48 T HN -0.156 nan 8.240 nan 0.000 0.483 49 V N 2.615 122.558 119.914 0.050 0.000 2.495 49 V HA 0.817 4.937 4.120 0.000 0.000 0.298 49 V C 0.006 176.129 176.094 0.047 0.000 1.031 49 V CA -0.691 61.641 62.300 0.054 0.000 0.871 49 V CB 1.308 33.158 31.823 0.045 0.000 0.988 49 V HN 1.290 nan 8.190 nan 0.000 0.432 50 S N 4.361 120.102 115.700 0.068 0.000 2.564 50 S HA 0.770 5.240 4.470 0.000 0.000 0.274 50 S C -1.105 173.542 174.600 0.079 0.000 1.124 50 S CA -0.947 57.282 58.200 0.048 0.000 0.869 50 S CB 1.631 64.845 63.200 0.023 0.000 1.105 50 S HN 0.473 nan 8.310 nan 0.000 0.472 51 L N 2.224 123.453 121.223 0.010 0.000 2.290 51 L HA 0.544 4.884 4.340 0.000 0.000 0.284 51 L C 1.228 178.129 176.870 0.052 0.000 1.078 51 L CA -0.676 54.147 54.840 -0.028 0.000 0.815 51 L CB 0.582 42.545 42.059 -0.160 0.000 1.162 51 L HN 1.053 nan 8.230 nan 0.000 0.435 52 G N 1.663 110.567 108.800 0.173 0.000 2.559 52 G HA2 0.216 4.176 3.960 0.000 0.000 0.235 52 G HA3 0.216 4.176 3.960 0.000 0.000 0.235 52 G C 1.056 175.996 174.900 0.066 0.000 1.266 52 G CA 0.177 45.395 45.100 0.197 0.000 0.847 52 G HN 0.910 nan 8.290 nan 0.000 0.583 53 A N 1.179 124.022 122.820 0.039 0.000 1.997 53 A HA -0.129 4.191 4.320 0.000 0.000 0.221 53 A C 2.473 180.076 177.584 0.031 0.000 1.172 53 A CA 2.554 54.602 52.037 0.018 0.000 0.645 53 A CB -0.411 18.590 19.000 0.003 0.000 0.813 53 A HN 1.189 nan 8.150 nan 0.000 0.454 54 S N -0.872 114.858 115.700 0.051 0.000 2.575 54 S HA 0.572 5.042 4.470 0.000 0.000 0.215 54 S C 0.840 175.473 174.600 0.055 0.000 0.966 54 S CA 0.150 58.379 58.200 0.047 0.000 0.911 54 S CB -0.433 62.797 63.200 0.050 0.000 0.780 54 S HN 0.857 nan 8.310 nan 0.000 0.514 55 A N 2.154 125.005 122.820 0.051 0.000 2.483 55 A HA 0.334 4.654 4.320 0.000 0.000 0.238 55 A C 0.406 178.050 177.584 0.100 0.000 1.070 55 A CA -0.197 51.887 52.037 0.078 0.000 0.770 55 A CB 0.134 19.102 19.000 -0.054 0.000 1.008 55 A HN 0.454 nan 8.150 nan 0.000 0.497 56 K N 0.623 121.126 120.400 0.171 0.000 2.154 56 K HA 0.099 4.419 4.320 0.000 0.000 0.264 56 K C -0.660 176.043 176.600 0.172 0.000 1.008 56 K CA -0.412 55.953 56.287 0.131 0.000 0.937 56 K CB 0.555 33.112 32.500 0.096 0.000 1.002 56 K HN 0.672 nan 8.250 nan 0.000 0.469 57 D N 3.346 123.806 120.400 0.100 0.000 2.600 57 D HA 0.012 4.652 4.640 0.000 0.000 0.226 57 D C -0.744 175.608 176.300 0.087 0.000 1.119 57 D CA 0.242 54.296 54.000 0.091 0.000 1.051 57 D CB -0.116 40.716 40.800 0.053 0.000 1.106 57 D HN 0.502 nan 8.370 nan 0.000 0.491 58 E N 0.553 120.832 120.200 0.132 0.000 2.460 58 E HA 0.322 4.672 4.350 0.000 0.000 0.277 58 E C -0.914 175.753 176.600 0.112 0.000 1.010 58 E CA -1.094 55.339 56.400 0.054 0.000 0.838 58 E CB 0.804 30.478 29.700 -0.043 0.000 1.448 58 E HN 0.008 nan 8.360 nan 0.000 0.462 59 L N 2.047 123.289 121.223 0.032 0.000 2.319 59 L HA 0.301 4.641 4.340 0.000 0.000 0.280 59 L C -0.866 176.007 176.870 0.006 0.000 1.099 59 L CA -0.229 54.657 54.840 0.077 0.000 0.828 59 L CB 0.197 42.275 42.059 0.030 0.000 1.150 59 L HN 0.651 nan 8.230 nan 0.000 0.442 60 H N 4.457 123.536 119.070 0.015 0.000 2.466 60 H HA 0.407 4.963 4.556 0.000 0.000 0.338 60 H C -0.814 174.523 175.328 0.015 0.000 1.091 60 H CA -0.880 55.176 56.048 0.013 0.000 1.207 60 H CB 2.438 32.208 29.762 0.014 0.000 1.466 60 H HN 0.333 nan 8.280 nan 0.000 0.493 61 V N 4.153 124.129 119.914 0.104 0.000 2.448 61 V HA 0.172 4.292 4.120 0.000 0.000 0.295 61 V C 0.070 176.202 176.094 0.063 0.000 1.025 61 V CA -0.790 61.552 62.300 0.070 0.000 0.859 61 V CB 1.819 33.666 31.823 0.040 0.000 0.988 61 V HN 0.452 nan 8.190 nan 0.000 0.431 62 V N 5.477 125.425 119.914 0.056 0.000 2.398 62 V HA 0.492 4.612 4.120 0.000 0.000 0.286 62 V C 0.118 176.227 176.094 0.026 0.000 1.026 62 V CA -0.499 61.825 62.300 0.040 0.000 0.868 62 V CB 1.554 33.398 31.823 0.036 0.000 0.982 62 V HN 1.063 nan 8.190 nan 0.000 0.443 63 E N 4.123 124.334 120.200 0.019 0.000 2.281 63 E HA 0.895 5.245 4.350 0.000 0.000 0.262 63 E C -0.786 175.809 176.600 -0.008 0.000 0.933 63 E CA -1.128 55.278 56.400 0.009 0.000 0.809 63 E CB 2.474 32.184 29.700 0.016 0.000 1.242 63 E HN 0.647 nan 8.360 nan 0.000 0.418 64 A N 1.036 123.840 122.820 -0.026 0.000 2.365 64 A HA 0.456 4.777 4.320 0.000 0.000 0.318 64 A C -1.011 176.564 177.584 -0.015 0.000 1.091 64 A CA -0.700 51.310 52.037 -0.045 0.000 0.763 64 A CB 1.503 20.422 19.000 -0.136 0.000 1.248 64 A HN 0.721 nan 8.150 nan 0.000 0.442 65 E N 1.774 121.971 120.200 -0.004 0.000 2.199 65 E HA 0.628 4.978 4.350 0.000 0.000 0.265 65 E C -0.126 176.481 176.600 0.011 0.000 0.882 65 E CA -0.417 55.988 56.400 0.008 0.000 0.759 65 E CB 1.726 31.432 29.700 0.011 0.000 1.148 65 E HN 1.046 nan 8.360 nan 0.000 0.412 66 G N 3.114 111.925 108.800 0.017 0.000 2.619 66 G HA2 0.351 4.311 3.960 0.000 0.000 0.305 66 G HA3 0.351 4.311 3.960 0.000 0.000 0.305 66 G C -1.434 173.484 174.900 0.029 0.000 1.330 66 G CA -0.716 44.398 45.100 0.024 0.000 0.789 66 G HN 0.400 nan 8.290 nan 0.000 0.487 67 I N 2.416 123.007 120.570 0.034 0.000 2.321 67 I HA 0.261 4.431 4.170 0.000 0.000 0.291 67 I C 0.359 176.509 176.117 0.056 0.000 0.998 67 I CA -1.038 60.282 61.300 0.035 0.000 1.227 67 I CB 0.634 38.648 38.000 0.024 0.000 1.368 67 I HN 0.715 nan 8.210 nan 0.000 0.466 68 N N 5.792 124.528 118.700 0.062 0.000 2.328 68 N HA -0.086 4.654 4.740 0.000 0.000 0.277 68 N C 0.807 176.390 175.510 0.121 0.000 1.286 68 N CA 0.071 53.180 53.050 0.098 0.000 0.949 68 N CB 0.162 38.705 38.487 0.094 0.000 1.136 68 N HN 0.547 nan 8.380 nan 0.000 0.550 69 Y N -0.711 119.601 120.300 0.021 0.000 2.439 69 Y HA 0.059 4.609 4.550 0.000 0.000 0.292 69 Y C 1.067 176.976 175.900 0.014 0.000 1.130 69 Y CA 1.277 59.388 58.100 0.018 0.000 1.254 69 Y CB -0.007 38.463 38.460 0.016 0.000 1.000 69 Y HN 0.745 nan 8.280 nan 0.000 0.554 70 E N -0.877 119.286 120.200 -0.062 0.000 2.370 70 E HA 0.291 4.641 4.350 0.000 0.000 0.194 70 E C 1.340 177.883 176.600 -0.095 0.000 1.057 70 E CA 0.331 56.631 56.400 -0.166 0.000 1.011 70 E CB -0.044 29.627 29.700 -0.049 0.000 1.132 70 E HN 0.484 nan 8.360 nan 0.000 0.450 71 G N 1.932 110.691 108.800 -0.068 0.000 2.199 71 G HA2 -0.364 3.597 3.960 0.000 0.000 0.254 71 G HA3 -0.364 3.597 3.960 0.000 0.000 0.254 71 G C 0.365 175.257 174.900 -0.014 0.000 0.982 71 G CA 0.536 45.611 45.100 -0.042 0.000 0.632 71 G HN 0.406 nan 8.290 nan 0.000 0.529 72 K N 1.380 121.779 120.400 -0.001 0.000 2.218 72 K HA 0.585 4.906 4.320 0.000 0.000 0.276 72 K C 0.305 176.916 176.600 0.017 0.000 1.022 72 K CA 0.332 56.624 56.287 0.008 0.000 0.946 72 K CB 0.982 33.490 32.500 0.014 0.000 1.000 72 K HN 0.098 nan 8.250 nan 0.000 0.468 73 T N 5.327 119.889 114.554 0.013 0.000 2.749 73 T HA 0.482 4.833 4.350 0.000 0.000 0.295 73 T C -0.141 174.571 174.700 0.020 0.000 0.936 73 T CA -0.666 61.443 62.100 0.015 0.000 1.060 73 T CB -0.440 68.433 68.868 0.008 0.000 0.904 73 T HN 0.529 nan 8.240 nan 0.000 0.500 74 I N 1.522 122.108 120.570 0.026 0.000 2.892 74 I HA 0.721 4.891 4.170 0.000 0.000 0.306 74 I C -0.813 175.320 176.117 0.026 0.000 1.078 74 I CA -1.358 59.959 61.300 0.028 0.000 1.032 74 I CB 2.297 40.320 38.000 0.038 0.000 1.229 74 I HN 0.326 nan 8.210 nan 0.000 0.435 75 K N 4.832 125.247 120.400 0.025 0.000 2.274 75 K HA 0.657 4.977 4.320 0.000 0.000 0.262 75 K C -1.004 175.614 176.600 0.030 0.000 0.961 75 K CA -0.566 55.734 56.287 0.022 0.000 0.833 75 K CB 2.260 34.771 32.500 0.018 0.000 1.102 75 K HN 0.704 nan 8.250 nan 0.000 0.436 76 I N -0.591 119.998 120.570 0.032 0.000 2.465 76 I HA 0.588 4.758 4.170 0.000 0.000 0.291 76 I C -0.356 175.786 176.117 0.041 0.000 1.014 76 I CA -1.072 60.256 61.300 0.047 0.000 1.093 76 I CB 2.029 40.075 38.000 0.077 0.000 1.267 76 I HN 0.516 nan 8.210 nan 0.000 0.431 77 A N 6.573 129.422 122.820 0.048 0.000 2.451 77 A HA 0.418 4.738 4.320 0.000 0.000 0.266 77 A C 0.759 178.384 177.584 0.068 0.000 1.119 77 A CA -0.308 51.758 52.037 0.047 0.000 0.786 77 A CB 0.215 19.241 19.000 0.044 0.000 1.061 77 A HN 0.956 nan 8.150 nan 0.000 0.503 78 L N 1.715 122.970 121.223 0.054 0.000 2.202 78 L HA 0.320 4.660 4.340 0.000 0.000 0.205 78 L C 1.126 178.045 176.870 0.081 0.000 1.083 78 L CA 1.117 56.003 54.840 0.076 0.000 0.790 78 L CB -0.160 41.907 42.059 0.012 0.000 0.942 78 L HN 0.801 nan 8.230 nan 0.000 0.452 79 A N -1.124 121.732 122.820 0.060 0.000 2.577 79 A HA 0.630 4.950 4.320 0.000 0.000 0.297 79 A C -0.996 176.623 177.584 0.058 0.000 1.060 79 A CA -0.342 51.730 52.037 0.059 0.000 0.697 79 A CB 1.394 20.428 19.000 0.056 0.000 1.281 79 A HN -0.104 nan 8.150 nan 0.000 0.402 80 S N 0.785 116.519 115.700 0.056 0.000 2.456 80 S HA 0.718 5.188 4.470 0.000 0.000 0.316 80 S C -0.866 173.772 174.600 0.063 0.000 1.089 80 S CA -0.289 57.948 58.200 0.062 0.000 1.101 80 S CB 0.463 63.693 63.200 0.050 0.000 0.995 80 S HN 0.525 nan 8.310 nan 0.000 0.468 81 L N 2.933 124.206 121.223 0.084 0.000 2.370 81 L HA 0.694 5.034 4.340 0.000 0.000 0.266 81 L C -0.376 176.555 176.870 0.101 0.000 1.002 81 L CA -0.474 54.404 54.840 0.064 0.000 0.818 81 L CB 1.724 43.795 42.059 0.019 0.000 1.325 81 L HN 0.494 nan 8.230 nan 0.000 0.418 82 K N 1.921 122.359 120.400 0.063 0.000 2.535 82 K HA 0.471 4.791 4.320 0.000 0.000 0.251 82 K C -2.312 174.308 176.600 0.033 0.000 0.942 82 K CA -1.421 54.916 56.287 0.084 0.000 0.798 82 K CB 2.537 35.088 32.500 0.085 0.000 1.267 82 K HN 0.134 nan 8.250 nan 0.000 0.434 83 P HA -0.215 nan 4.420 nan 0.000 0.216 83 P C 0.797 178.105 177.300 0.015 0.000 1.153 83 P CA 1.457 64.561 63.100 0.007 0.000 0.858 83 P CB 0.178 31.885 31.700 0.011 0.000 0.789 84 S N -2.609 113.106 115.700 0.025 0.000 2.562 84 S HA 0.061 4.531 4.470 0.000 0.000 0.221 84 S C 1.510 176.121 174.600 0.018 0.000 0.975 84 S CA 0.424 58.636 58.200 0.020 0.000 0.918 84 S CB -0.785 62.428 63.200 0.022 0.000 0.772 84 S HN -0.014 nan 8.310 nan 0.000 0.531 85 V N -0.006 119.921 119.914 0.021 0.000 3.058 85 V HA 0.384 4.505 4.120 0.000 0.000 0.233 85 V C 0.539 176.643 176.094 0.016 0.000 1.255 85 V CA 0.238 62.550 62.300 0.019 0.000 1.267 85 V CB 0.147 31.985 31.823 0.025 0.000 1.049 85 V HN 0.526 nan 8.190 nan 0.000 0.486 86 Q N 0.679 120.489 119.800 0.017 0.000 3.345 86 Q HA 0.225 4.565 4.340 0.000 0.000 0.204 86 Q C -2.490 173.516 176.000 0.009 0.000 0.847 86 Q CA -1.010 54.802 55.803 0.014 0.000 0.780 86 Q CB 2.374 31.123 28.738 0.019 0.000 1.426 86 Q HN 0.261 nan 8.270 nan 0.000 0.460 87 P HA 0.049 nan 4.420 nan 0.000 0.236 87 P C -0.148 177.146 177.300 -0.010 0.000 1.177 87 P CA 0.430 63.521 63.100 -0.015 0.000 0.773 87 P CB 0.598 32.288 31.700 -0.018 0.000 0.878 88 T N -0.065 114.489 114.554 0.000 0.000 2.912 88 T HA 0.436 4.786 4.350 0.000 0.000 0.299 88 T C -0.868 173.841 174.700 0.016 0.000 1.052 88 T CA -0.425 61.679 62.100 0.007 0.000 0.996 88 T CB 2.423 71.293 68.868 0.002 0.000 1.070 88 T HN -0.374 nan 8.240 nan 0.000 0.465 89 V N 2.103 122.031 119.914 0.024 0.000 2.444 89 V HA 0.567 4.687 4.120 0.000 0.000 0.294 89 V C 0.126 176.242 176.094 0.036 0.000 1.022 89 V CA -0.825 61.494 62.300 0.031 0.000 0.850 89 V CB 1.826 33.673 31.823 0.041 0.000 0.992 89 V HN 0.905 nan 8.190 nan 0.000 0.426 90 S N 4.158 119.877 115.700 0.032 0.000 2.430 90 S HA 0.482 4.952 4.470 0.000 0.000 0.289 90 S C 0.798 175.426 174.600 0.047 0.000 1.143 90 S CA -0.532 57.690 58.200 0.036 0.000 1.067 90 S CB 0.432 63.646 63.200 0.024 0.000 0.964 90 S HN 0.644 nan 8.310 nan 0.000 0.485 91 L N 4.457 125.721 121.223 0.067 0.000 2.509 91 L HA 0.282 4.623 4.340 0.000 0.000 0.222 91 L C 1.864 178.781 176.870 0.077 0.000 1.123 91 L CA 0.435 55.337 54.840 0.103 0.000 0.856 91 L CB -0.389 41.774 42.059 0.174 0.000 0.985 91 L HN 0.958 nan 8.230 nan 0.000 0.456 92 G N 0.029 108.862 108.800 0.054 0.000 2.136 92 G HA2 -0.180 3.780 3.960 0.000 0.000 0.242 92 G HA3 -0.180 3.780 3.960 0.000 0.000 0.242 92 G C 0.741 175.661 174.900 0.034 0.000 0.989 92 G CA 0.087 45.206 45.100 0.032 0.000 0.682 92 G HN 0.733 nan 8.290 nan 0.000 0.522 93 G N -0.899 107.936 108.800 0.059 0.000 2.545 93 G HA2 -0.046 3.914 3.960 0.000 0.000 0.279 93 G HA3 -0.046 3.914 3.960 0.000 0.000 0.279 93 G C 0.046 175.008 174.900 0.103 0.000 1.131 93 G CA 0.237 45.373 45.100 0.061 0.000 1.100 93 G HN 1.719 nan 8.290 nan 0.000 0.525 94 F N 1.489 121.415 119.950 -0.040 0.000 2.462 94 F HA 0.371 4.899 4.527 0.000 0.000 0.360 94 F C 0.799 176.557 175.800 -0.070 0.000 1.134 94 F CA -0.731 57.242 58.000 -0.045 0.000 1.148 94 F CB 0.349 39.326 39.000 -0.040 0.000 1.147 94 F HN 0.350 nan 8.300 nan 0.000 0.550 95 E N 6.966 127.341 120.200 0.293 0.000 2.283 95 E HA 0.385 4.735 4.350 0.000 0.000 0.278 95 E C -0.732 175.973 176.600 0.174 0.000 1.027 95 E CA -0.506 55.975 56.400 0.136 0.000 0.843 95 E CB 2.094 31.834 29.700 0.067 0.000 1.062 95 E HN 0.569 nan 8.360 nan 0.000 0.401 96 I N 2.080 122.651 120.570 0.001 0.000 2.447 96 I HA 0.150 4.320 4.170 0.000 0.000 0.287 96 I C -0.237 175.877 176.117 -0.005 0.000 1.023 96 I CA -0.722 60.564 61.300 -0.022 0.000 1.083 96 I CB 2.051 39.958 38.000 -0.155 0.000 1.245 96 I HN 0.352 nan 8.210 nan 0.000 0.434 97 T N 7.404 121.991 114.554 0.055 0.000 2.834 97 T HA 0.201 4.551 4.350 0.000 0.000 0.298 97 T C -2.168 172.603 174.700 0.118 0.000 0.966 97 T CA -0.760 61.395 62.100 0.092 0.000 1.141 97 T CB 0.174 69.093 68.868 0.086 0.000 0.905 97 T HN 0.372 nan 8.240 nan 0.000 0.535 98 P HA 0.299 nan 4.420 nan 0.000 0.274 98 P C -2.739 174.598 177.300 0.062 0.000 1.231 98 P CA -1.623 61.588 63.100 0.184 0.000 0.790 98 P CB -0.293 31.464 31.700 0.095 0.000 0.951 99 P HA 0.267 nan 4.420 nan 0.000 0.280 99 P C -0.773 176.569 177.300 0.070 0.000 1.244 99 P CA -0.077 63.040 63.100 0.028 0.000 0.784 99 P CB 0.740 32.433 31.700 -0.011 0.000 0.913 100 V N 4.370 124.355 119.914 0.119 0.000 2.932 100 V HA 0.474 4.594 4.120 0.000 0.000 0.307 100 V C -1.050 175.099 176.094 0.092 0.000 1.147 100 V CA -0.882 61.466 62.300 0.080 0.000 0.951 100 V CB 1.928 33.780 31.823 0.048 0.000 1.031 100 V HN 0.330 nan 8.190 nan 0.000 0.426 101 I N 6.305 126.906 120.570 0.052 0.000 2.392 101 I HA 0.459 4.630 4.170 0.000 0.000 0.295 101 I C -0.560 175.595 176.117 0.064 0.000 0.985 101 I CA -0.553 60.783 61.300 0.061 0.000 1.221 101 I CB 1.666 39.681 38.000 0.025 0.000 1.366 101 I HN 0.387 nan 8.210 nan 0.000 0.467 102 L N 6.532 127.825 121.223 0.118 0.000 2.307 102 L HA 0.603 4.943 4.340 0.000 0.000 0.284 102 L C -0.207 176.715 176.870 0.087 0.000 1.023 102 L CA -0.581 54.315 54.840 0.093 0.000 0.810 102 L CB 1.503 43.645 42.059 0.140 0.000 1.231 102 L HN 0.571 nan 8.230 nan 0.000 0.423 103 R N 3.513 124.042 120.500 0.049 0.000 2.575 103 R HA 0.416 4.756 4.340 0.000 0.000 0.293 103 R C -1.189 175.130 176.300 0.033 0.000 0.983 103 R CA -0.711 55.413 56.100 0.039 0.000 0.887 103 R CB 1.774 32.090 30.300 0.026 0.000 1.184 103 R HN 0.609 nan 8.270 nan 0.000 0.445 104 L N 6.192 127.434 121.223 0.031 0.000 2.454 104 L HA 0.113 4.453 4.340 0.000 0.000 0.284 104 L C 0.840 177.722 176.870 0.021 0.000 1.139 104 L CA 0.328 55.187 54.840 0.031 0.000 0.911 104 L CB 0.538 42.615 42.059 0.031 0.000 1.262 104 L HN 0.872 nan 8.230 nan 0.000 0.453 105 K N 2.226 122.638 120.400 0.021 0.000 2.116 105 K HA -0.013 4.307 4.320 0.000 0.000 0.203 105 K C 0.376 176.974 176.600 -0.003 0.000 1.052 105 K CA 0.923 57.216 56.287 0.010 0.000 0.952 105 K CB 0.361 32.870 32.500 0.014 0.000 0.729 105 K HN 0.735 nan 8.250 nan 0.000 0.446 106 S N -1.726 113.969 115.700 -0.010 0.000 2.579 106 S HA 0.651 5.121 4.470 0.000 0.000 0.272 106 S C -0.378 174.154 174.600 -0.114 0.000 1.141 106 S CA -0.315 57.855 58.200 -0.050 0.000 0.843 106 S CB 2.014 65.184 63.200 -0.050 0.000 1.122 106 S HN 0.478 nan 8.310 nan 0.000 0.468 107 G N 0.885 109.559 108.800 -0.210 0.000 2.699 107 G HA2 0.059 4.019 3.960 0.000 0.000 0.686 107 G HA3 0.059 4.019 3.960 0.000 0.000 0.686 107 G C 0.546 175.316 174.900 -0.217 0.000 1.301 107 G CA 0.335 45.148 45.100 -0.478 0.000 0.816 107 G HN 2.066 nan 8.290 nan 0.000 0.595 108 S N 0.398 115.989 115.700 -0.182 0.000 2.402 108 S HA 0.369 4.840 4.470 0.000 0.000 0.229 108 S C 2.404 177.077 174.600 0.121 0.000 1.021 108 S CA 1.546 59.758 58.200 0.019 0.000 0.974 108 S CB -0.597 62.634 63.200 0.052 0.000 0.800 108 S HN 2.909 nan 8.310 nan 0.000 0.484 109 G N 1.841 110.833 108.800 0.320 0.000 2.633 109 G HA2 -0.194 3.766 3.960 0.000 0.000 0.263 109 G HA3 -0.194 3.766 3.960 0.000 0.000 0.263 109 G C -2.929 172.030 174.900 0.099 0.000 1.310 109 G CA -0.363 44.846 45.100 0.181 0.000 0.914 109 G HN 0.576 nan 8.290 nan 0.000 0.569 110 P HA 0.469 nan 4.420 nan 0.000 0.271 110 P C -0.229 176.998 177.300 -0.122 0.000 1.216 110 P CA -0.278 62.760 63.100 -0.103 0.000 0.776 110 P CB 1.189 32.807 31.700 -0.137 0.000 0.881 111 V N 3.792 123.577 119.914 -0.216 0.000 2.604 111 V HA 0.386 4.506 4.120 0.000 0.000 0.305 111 V C -0.549 175.379 176.094 -0.277 0.000 1.043 111 V CA -0.532 61.693 62.300 -0.124 0.000 0.888 111 V CB 1.080 32.879 31.823 -0.039 0.000 0.995 111 V HN 0.384 nan 8.190 nan 0.000 0.429 112 Y N 2.197 122.474 120.300 -0.039 0.000 2.457 112 Y HA 0.753 5.303 4.550 0.000 0.000 0.333 112 Y C 0.047 175.925 175.900 -0.037 0.000 1.119 112 Y CA -0.976 57.095 58.100 -0.049 0.000 1.143 112 Y CB 2.048 40.473 38.460 -0.059 0.000 1.230 112 Y HN 0.354 nan 8.280 nan 0.000 0.469 113 V N 2.009 121.990 119.914 0.112 0.000 2.588 113 V HA 0.620 4.741 4.120 0.000 0.000 0.304 113 V C -0.637 175.503 176.094 0.076 0.000 1.042 113 V CA -0.857 61.498 62.300 0.090 0.000 0.877 113 V CB 1.726 33.610 31.823 0.101 0.000 0.996 113 V HN 0.856 nan 8.190 nan 0.000 0.425 114 S N 2.568 118.329 115.700 0.103 0.000 2.600 114 S HA 1.038 5.508 4.470 0.000 0.000 0.300 114 S C -0.175 174.544 174.600 0.198 0.000 1.087 114 S CA -0.040 58.222 58.200 0.105 0.000 0.965 114 S CB 2.397 65.627 63.200 0.050 0.000 1.089 114 S HN 1.595 nan 8.310 nan 0.000 0.496 115 G N 0.365 109.316 108.800 0.251 0.000 2.341 115 G HA2 0.459 4.420 3.960 0.000 0.000 0.299 115 G HA3 0.459 4.420 3.960 0.000 0.000 0.299 115 G C -2.319 172.706 174.900 0.208 0.000 1.274 115 G CA -0.840 44.373 45.100 0.189 0.000 0.853 115 G HN 0.757 nan 8.290 nan 0.000 0.493 116 Q N -0.238 119.635 119.800 0.122 0.000 2.342 116 Q HA 0.467 4.808 4.340 0.000 0.000 0.267 116 Q C -1.256 174.838 176.000 0.157 0.000 1.038 116 Q CA -0.954 54.943 55.803 0.157 0.000 0.832 116 Q CB 2.527 31.321 28.738 0.095 0.000 1.323 116 Q HN 0.554 nan 8.270 nan 0.000 0.448 117 H N 3.271 122.458 119.070 0.196 0.000 2.541 117 H HA 0.405 4.962 4.556 0.000 0.000 0.316 117 H C -1.534 173.962 175.328 0.280 0.000 1.043 117 H CA -0.551 55.633 56.048 0.228 0.000 1.232 117 H CB 0.236 30.227 29.762 0.381 0.000 1.406 117 H HN 0.535 nan 8.280 nan 0.000 0.469 118 L N 5.446 126.956 121.223 0.478 0.000 2.317 118 L HA 0.454 4.794 4.340 0.000 0.000 0.281 118 L C -0.346 176.696 176.870 0.287 0.000 1.024 118 L CA -1.033 53.983 54.840 0.294 0.000 0.810 118 L CB 2.066 44.206 42.059 0.135 0.000 1.240 118 L HN 0.316 nan 8.230 nan 0.000 0.427 119 V N 2.986 122.996 119.914 0.161 0.000 2.569 119 V HA 0.872 4.992 4.120 0.000 0.000 0.301 119 V C -0.954 175.134 176.094 -0.010 0.000 1.044 119 V CA -0.080 62.199 62.300 -0.034 0.000 0.874 119 V CB 1.692 33.498 31.823 -0.029 0.000 1.002 119 V HN 0.853 nan 8.190 nan 0.000 0.424 120 A N 6.854 129.651 122.820 -0.039 0.000 2.455 120 A HA 0.784 5.105 4.320 0.000 0.000 0.300 120 A C -0.988 176.599 177.584 0.005 0.000 1.040 120 A CA -0.712 51.325 52.037 0.000 0.000 0.697 120 A CB 1.506 20.516 19.000 0.017 0.000 1.265 120 A HN 0.880 nan 8.150 nan 0.000 0.407 121 L N 2.018 123.250 121.223 0.015 0.000 2.490 121 L HA 0.396 4.736 4.340 0.000 0.000 0.274 121 L C 1.361 178.249 176.870 0.030 0.000 1.201 121 L CA 0.128 54.983 54.840 0.024 0.000 0.869 121 L CB 0.263 42.335 42.059 0.022 0.000 1.123 121 L HN 1.058 nan 8.230 nan 0.000 0.484 122 E N 0.000 120.223 120.200 0.038 0.000 2.725 122 E HA 0.000 4.350 4.350 0.000 0.000 0.291 122 E CA 0.000 56.424 56.400 0.040 0.000 0.976 122 E CB 0.000 29.730 29.700 0.049 0.000 0.812 122 E HN 0.000 nan 8.360 nan 0.000 0.440