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 1xe0_1_B DATA FIRST_RESID 15 DATA SEQUENCE SQNFLFGCEL KADKKEYSFK VEDDENEHQL SLRTVSLGAS AKDELHVVEA DATA SEQUENCE EGINYEGKTI KIALASLKPS VQPTVSLGGF EITPPVILRL KSGSGPVYVS DATA SEQUENCE GQHLVAL 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 0.000 174.560 174.600 -0.067 0.000 1.055 15 S CA 0.000 58.181 58.200 -0.031 0.000 1.107 15 S CB 0.000 63.187 63.200 -0.022 0.000 0.593 16 Q N 0.468 120.223 119.800 -0.074 0.000 2.235 16 Q HA 0.631 4.971 4.340 0.000 0.000 0.256 16 Q C -0.881 174.978 176.000 -0.235 0.000 0.951 16 Q CA -0.917 54.764 55.803 -0.203 0.000 0.890 16 Q CB 1.498 30.140 28.738 -0.159 0.000 1.279 16 Q HN 0.623 nan 8.270 nan 0.000 0.444 17 N N 1.808 120.243 118.700 -0.441 0.000 2.504 17 N HA 0.334 5.074 4.740 0.000 0.000 0.280 17 N C -1.993 173.214 175.510 -0.505 0.000 1.052 17 N CA -0.299 52.570 53.050 -0.302 0.000 0.887 17 N CB 0.601 38.992 38.487 -0.160 0.000 1.323 17 N HN 0.318 nan 8.380 nan 0.000 0.509 18 F N 2.189 122.180 119.950 0.069 0.000 2.450 18 F HA 0.476 5.003 4.527 0.000 0.000 0.332 18 F C 0.772 176.652 175.800 0.132 0.000 1.093 18 F CA -1.042 57.006 58.000 0.080 0.000 1.003 18 F CB 1.225 40.259 39.000 0.056 0.000 1.151 18 F HN 0.101 nan 8.300 nan 0.000 0.474 19 L N 3.045 124.429 121.223 0.269 0.000 2.525 19 L HA 0.003 4.343 4.340 0.000 0.000 0.278 19 L C -0.553 176.493 176.870 0.294 0.000 1.218 19 L CA 0.559 55.531 54.840 0.219 0.000 0.878 19 L CB 0.155 42.294 42.059 0.134 0.000 1.127 19 L HN 0.568 nan 8.230 nan 0.000 0.492 20 F N 2.249 122.258 119.950 0.099 0.000 2.551 20 F HA 0.768 5.295 4.527 0.000 0.000 0.316 20 F C 0.039 175.833 175.800 -0.010 0.000 1.089 20 F CA -0.341 57.697 58.000 0.063 0.000 0.915 20 F CB 2.056 41.080 39.000 0.040 0.000 1.186 20 F HN 0.359 nan 8.300 nan 0.000 0.456 21 G N 2.263 110.426 108.800 -1.061 0.000 2.698 21 G HA2 0.598 4.558 3.960 0.000 0.000 0.293 21 G HA3 0.598 4.558 3.960 0.000 0.000 0.293 21 G C -1.936 172.337 174.900 -1.046 0.000 1.437 21 G CA -0.516 44.102 45.100 -0.804 0.000 0.852 21 G HN 1.263 nan 8.290 nan 0.000 0.499 22 C N -0.460 118.471 119.300 -0.614 0.000 3.241 22 C HA 0.919 5.379 4.460 0.000 0.000 0.312 22 C C -0.784 174.073 174.990 -0.222 0.000 1.350 22 C CA -1.065 57.665 59.018 -0.481 0.000 1.415 22 C CB 1.400 28.725 27.740 -0.693 0.000 1.770 22 C HN 1.053 nan 8.230 nan 0.000 0.466 23 E N 1.058 121.129 120.200 -0.214 0.000 2.210 23 E HA 0.755 5.105 4.350 0.000 0.000 0.266 23 E C -1.678 174.789 176.600 -0.221 0.000 0.883 23 E CA -0.595 55.578 56.400 -0.379 0.000 0.761 23 E CB 1.376 30.792 29.700 -0.474 0.000 1.156 23 E HN 0.761 nan 8.360 nan 0.000 0.412 24 L N 4.706 125.792 121.223 -0.229 0.000 2.346 24 L HA 0.618 4.958 4.340 0.000 0.000 0.276 24 L C -0.310 176.498 176.870 -0.103 0.000 1.006 24 L CA -0.738 54.045 54.840 -0.095 0.000 0.817 24 L CB 1.558 43.597 42.059 -0.032 0.000 1.272 24 L HN 0.635 nan 8.230 nan 0.000 0.421 25 K N 1.033 121.403 120.400 -0.048 0.000 2.571 25 K HA 0.667 4.987 4.320 0.000 0.000 0.289 25 K C 0.245 176.844 176.600 -0.000 0.000 1.028 25 K CA -0.518 55.755 56.287 -0.024 0.000 0.895 25 K CB 1.487 33.961 32.500 -0.043 0.000 1.534 25 K HN 0.319 nan 8.250 nan 0.000 0.421 26 A N 0.499 123.325 122.820 0.010 0.000 1.948 26 A HA -0.223 4.097 4.320 0.000 0.000 0.220 26 A C 1.560 179.147 177.584 0.004 0.000 1.177 26 A CA 2.406 54.448 52.037 0.008 0.000 0.636 26 A CB -1.067 17.939 19.000 0.009 0.000 0.815 26 A HN 0.851 nan 8.150 nan 0.000 0.449 27 D N -1.249 119.152 120.400 0.002 0.000 2.182 27 D HA -0.064 4.576 4.640 0.000 0.000 0.201 27 D C 1.009 177.311 176.300 0.003 0.000 0.986 27 D CA 1.347 55.348 54.000 0.002 0.000 0.847 27 D CB 0.100 40.901 40.800 0.001 0.000 0.942 27 D HN 0.423 nan 8.370 nan 0.000 0.467 28 K N -0.272 120.129 120.400 0.002 0.000 2.832 28 K HA 0.135 4.456 4.320 0.000 0.000 0.243 28 K C -0.103 176.505 176.600 0.014 0.000 1.117 28 K CA -0.235 56.058 56.287 0.009 0.000 1.068 28 K CB 0.452 32.960 32.500 0.013 0.000 1.286 28 K HN -0.191 nan 8.250 nan 0.000 0.553 29 K N 0.808 121.217 120.400 0.015 0.000 2.366 29 K HA 0.023 4.344 4.320 0.000 0.000 0.198 29 K C -0.254 176.368 176.600 0.037 0.000 1.044 29 K CA 0.753 57.052 56.287 0.020 0.000 0.973 29 K CB 0.382 32.891 32.500 0.014 0.000 0.767 29 K HN 0.460 nan 8.250 nan 0.000 0.475 30 E N -0.042 120.184 120.200 0.044 0.000 2.238 30 E HA 0.225 4.575 4.350 0.000 0.000 0.267 30 E C -1.704 174.964 176.600 0.114 0.000 0.887 30 E CA -0.808 55.631 56.400 0.064 0.000 0.769 30 E CB 1.798 31.512 29.700 0.023 0.000 1.187 30 E HN -0.035 nan 8.360 nan 0.000 0.416 31 Y N 1.233 121.560 120.300 0.046 0.000 2.338 31 Y HA 0.292 4.842 4.550 0.000 0.000 0.333 31 Y C -0.838 175.128 175.900 0.110 0.000 0.968 31 Y CA -0.593 57.559 58.100 0.085 0.000 1.123 31 Y CB 1.797 40.332 38.460 0.125 0.000 1.165 31 Y HN 0.421 nan 8.280 nan 0.000 0.452 32 S N 7.275 122.602 115.700 -0.623 0.000 2.420 32 S HA 0.366 4.836 4.470 0.000 0.000 0.313 32 S C -1.268 173.108 174.600 -0.373 0.000 1.079 32 S CA -0.443 57.544 58.200 -0.356 0.000 1.104 32 S CB -0.215 62.836 63.200 -0.249 0.000 0.969 32 S HN 0.546 nan 8.310 nan 0.000 0.471 33 F N 7.553 127.428 119.950 -0.125 0.000 2.334 33 F HA 0.504 5.031 4.527 0.000 0.000 0.367 33 F C 0.015 175.784 175.800 -0.052 0.000 1.115 33 F CA -0.565 57.454 58.000 0.032 0.000 1.116 33 F CB 0.366 39.419 39.000 0.088 0.000 1.230 33 F HN 0.476 nan 8.300 nan 0.000 0.484 34 K N 5.025 125.089 120.400 -0.560 0.000 2.395 34 K HA 0.788 5.108 4.320 0.000 0.000 0.247 34 K C -1.722 174.506 176.600 -0.620 0.000 0.973 34 K CA -1.142 54.853 56.287 -0.488 0.000 0.828 34 K CB 2.524 34.866 32.500 -0.265 0.000 1.272 34 K HN 0.268 nan 8.250 nan 0.000 0.439 35 V N 0.906 120.530 119.914 -0.485 0.000 2.604 35 V HA 0.201 4.321 4.120 0.000 0.000 0.305 35 V C -0.342 175.573 176.094 -0.297 0.000 1.043 35 V CA -0.885 61.146 62.300 -0.448 0.000 0.888 35 V CB 1.682 33.114 31.823 -0.651 0.000 0.995 35 V HN 0.814 nan 8.190 nan 0.000 0.429 36 E N 2.540 122.602 120.200 -0.229 0.000 2.299 36 E HA 0.067 4.417 4.350 0.000 0.000 0.272 36 E C -0.198 176.325 176.600 -0.128 0.000 1.043 36 E CA -0.287 56.026 56.400 -0.144 0.000 0.895 36 E CB 0.449 30.089 29.700 -0.100 0.000 1.011 36 E HN 0.765 nan 8.360 nan 0.000 0.432 37 D N 3.549 123.893 120.400 -0.094 0.000 2.581 37 D HA -0.135 4.505 4.640 0.000 0.000 0.238 37 D C -0.166 176.119 176.300 -0.025 0.000 1.145 37 D CA 0.894 54.857 54.000 -0.062 0.000 0.866 37 D CB 0.555 41.331 40.800 -0.041 0.000 1.151 37 D HN 0.514 nan 8.370 nan 0.000 0.500 38 D N 1.955 122.361 120.400 0.011 0.000 2.449 38 D HA 0.228 4.868 4.640 0.000 0.000 0.255 38 D C 1.104 177.445 176.300 0.069 0.000 1.121 38 D CA 0.584 54.615 54.000 0.052 0.000 0.830 38 D CB -0.151 40.706 40.800 0.096 0.000 1.280 38 D HN 0.486 nan 8.370 nan 0.000 0.522 39 E N -0.715 119.532 120.200 0.078 0.000 3.985 39 E HA -0.157 4.193 4.350 0.000 0.000 0.395 39 E C 0.093 176.748 176.600 0.092 0.000 0.508 39 E CA 0.670 57.112 56.400 0.070 0.000 1.717 39 E CB -2.334 27.400 29.700 0.056 0.000 1.942 39 E HN 0.294 nan 8.360 nan 0.000 0.444 40 N N 0.694 119.481 118.700 0.145 0.000 2.483 40 N HA 0.549 5.289 4.740 0.000 0.000 0.285 40 N C -0.671 174.962 175.510 0.204 0.000 1.210 40 N CA -0.550 52.580 53.050 0.134 0.000 0.931 40 N CB 1.073 39.614 38.487 0.089 0.000 1.220 40 N HN 0.322 nan 8.380 nan 0.000 0.542 41 E N 0.934 121.199 120.200 0.109 0.000 2.174 41 E HA 0.274 4.624 4.350 0.000 0.000 0.282 41 E C -0.398 176.247 176.600 0.075 0.000 0.992 41 E CA -0.100 56.381 56.400 0.135 0.000 0.803 41 E CB 0.714 30.462 29.700 0.081 0.000 1.090 41 E HN 0.371 nan 8.360 nan 0.000 0.396 42 H N 1.765 120.919 119.070 0.140 0.000 2.569 42 H HA 0.404 4.960 4.556 0.000 0.000 0.357 42 H C -0.129 175.282 175.328 0.138 0.000 1.153 42 H CA -0.774 55.395 56.048 0.203 0.000 1.193 42 H CB 1.936 31.840 29.762 0.236 0.000 1.602 42 H HN 0.280 nan 8.280 nan 0.000 0.523 43 Q N 1.815 121.740 119.800 0.208 0.000 2.389 43 Q HA 0.233 4.573 4.340 0.000 0.000 0.277 43 Q C -1.103 174.832 176.000 -0.108 0.000 1.082 43 Q CA -1.136 54.709 55.803 0.070 0.000 0.810 43 Q CB 3.484 32.250 28.738 0.047 0.000 1.374 43 Q HN 0.366 nan 8.270 nan 0.000 0.422 44 L N 1.324 122.334 121.223 -0.355 0.000 2.257 44 L HA 0.423 4.763 4.340 0.000 0.000 0.290 44 L C -0.533 176.100 176.870 -0.396 0.000 1.044 44 L CA 0.188 54.587 54.840 -0.735 0.000 0.810 44 L CB 1.419 42.643 42.059 -1.393 0.000 1.193 44 L HN 0.537 nan 8.230 nan 0.000 0.425 45 S N 6.239 121.787 115.700 -0.252 0.000 2.448 45 S HA 0.554 5.024 4.470 0.000 0.000 0.320 45 S C -0.426 174.112 174.600 -0.105 0.000 1.071 45 S CA -0.718 57.417 58.200 -0.107 0.000 1.113 45 S CB 0.050 63.237 63.200 -0.022 0.000 0.972 45 S HN 0.615 nan 8.310 nan 0.000 0.465 46 L N 6.048 127.222 121.223 -0.083 0.000 2.331 46 L HA 0.481 4.822 4.340 0.000 0.000 0.278 46 L C 1.579 178.472 176.870 0.039 0.000 1.106 46 L CA -0.646 54.165 54.840 -0.048 0.000 0.824 46 L CB 0.653 42.655 42.059 -0.095 0.000 1.142 46 L HN 0.651 nan 8.230 nan 0.000 0.443 47 R N 1.073 121.601 120.500 0.046 0.000 2.098 47 R HA 0.204 4.544 4.340 0.000 0.000 0.203 47 R C 0.422 176.754 176.300 0.053 0.000 1.166 47 R CA 0.869 57.000 56.100 0.052 0.000 1.090 47 R CB 0.472 30.801 30.300 0.049 0.000 0.992 47 R HN 0.776 nan 8.270 nan 0.000 0.477 48 T N -1.414 113.172 114.554 0.053 0.000 2.896 48 T HA 0.638 4.988 4.350 0.000 0.000 0.297 48 T C -0.531 174.203 174.700 0.056 0.000 1.108 48 T CA -0.728 61.401 62.100 0.048 0.000 1.004 48 T CB 2.400 71.289 68.868 0.035 0.000 1.159 48 T HN -0.151 nan 8.240 nan 0.000 0.499 49 V N 2.195 122.140 119.914 0.053 0.000 2.604 49 V HA 0.880 5.000 4.120 0.000 0.000 0.305 49 V C -0.170 175.955 176.094 0.052 0.000 1.043 49 V CA -0.687 61.648 62.300 0.058 0.000 0.888 49 V CB 1.584 33.437 31.823 0.050 0.000 0.995 49 V HN 1.362 nan 8.190 nan 0.000 0.429 50 S N 3.984 119.726 115.700 0.071 0.000 2.550 50 S HA 0.774 5.244 4.470 0.000 0.000 0.270 50 S C -1.302 173.342 174.600 0.074 0.000 1.145 50 S CA -0.906 57.325 58.200 0.052 0.000 0.852 50 S CB 1.569 64.790 63.200 0.036 0.000 1.119 50 S HN 0.500 nan 8.310 nan 0.000 0.465 51 L N 2.018 123.248 121.223 0.012 0.000 2.307 51 L HA 0.655 4.995 4.340 0.000 0.000 0.282 51 L C 1.158 178.056 176.870 0.047 0.000 1.051 51 L CA -0.673 54.147 54.840 -0.034 0.000 0.804 51 L CB 1.212 43.176 42.059 -0.159 0.000 1.197 51 L HN 1.040 nan 8.230 nan 0.000 0.431 52 G N 0.892 109.777 108.800 0.140 0.000 2.599 52 G HA2 0.355 4.315 3.960 0.000 0.000 0.264 52 G HA3 0.355 4.315 3.960 0.000 0.000 0.264 52 G C 0.927 175.863 174.900 0.061 0.000 1.200 52 G CA 0.159 45.363 45.100 0.173 0.000 0.896 52 G HN 0.836 nan 8.290 nan 0.000 0.536 53 A N -0.035 122.811 122.820 0.044 0.000 1.948 53 A HA -0.084 4.237 4.320 0.000 0.000 0.220 53 A C 2.462 180.062 177.584 0.028 0.000 1.177 53 A CA 2.603 54.651 52.037 0.019 0.000 0.636 53 A CB -0.529 18.476 19.000 0.009 0.000 0.815 53 A HN 1.136 nan 8.150 nan 0.000 0.449 54 S N -0.691 115.035 115.700 0.044 0.000 2.575 54 S HA 0.544 5.015 4.470 0.000 0.000 0.215 54 S C 0.911 175.542 174.600 0.052 0.000 0.966 54 S CA 0.207 58.433 58.200 0.044 0.000 0.911 54 S CB -0.556 62.672 63.200 0.047 0.000 0.780 54 S HN 0.901 nan 8.310 nan 0.000 0.514 55 A N 2.341 125.187 122.820 0.043 0.000 2.565 55 A HA 0.212 4.532 4.320 0.000 0.000 0.237 55 A C 0.474 178.123 177.584 0.108 0.000 1.053 55 A CA 0.065 52.138 52.037 0.061 0.000 0.755 55 A CB 0.013 18.937 19.000 -0.127 0.000 0.980 55 A HN 0.496 nan 8.150 nan 0.000 0.506 56 K N 0.832 121.339 120.400 0.179 0.000 2.168 56 K HA 0.112 4.432 4.320 0.000 0.000 0.258 56 K C -0.535 176.171 176.600 0.177 0.000 1.010 56 K CA -0.292 56.076 56.287 0.135 0.000 0.929 56 K CB 0.508 33.062 32.500 0.089 0.000 0.998 56 K HN 0.701 nan 8.250 nan 0.000 0.479 57 D N 2.813 123.274 120.400 0.103 0.000 2.517 57 D HA 0.026 4.666 4.640 0.000 0.000 0.220 57 D C -0.909 175.436 176.300 0.076 0.000 1.158 57 D CA -0.037 54.019 54.000 0.093 0.000 0.992 57 D CB -0.140 40.694 40.800 0.056 0.000 1.058 57 D HN 0.421 nan 8.370 nan 0.000 0.516 58 E N 0.795 121.056 120.200 0.102 0.000 2.433 58 E HA 0.324 4.675 4.350 0.000 0.000 0.278 58 E C -0.892 175.747 176.600 0.064 0.000 0.976 58 E CA -1.240 55.174 56.400 0.025 0.000 0.793 58 E CB 0.921 30.579 29.700 -0.071 0.000 1.311 58 E HN 0.030 nan 8.360 nan 0.000 0.460 59 L N 2.072 123.306 121.223 0.017 0.000 2.525 59 L HA 0.073 4.413 4.340 0.000 0.000 0.278 59 L C -0.563 176.261 176.870 -0.076 0.000 1.218 59 L CA 0.839 55.704 54.840 0.041 0.000 0.878 59 L CB -0.013 42.060 42.059 0.023 0.000 1.127 59 L HN 0.479 nan 8.230 nan 0.000 0.492 60 H N 4.209 123.289 119.070 0.015 0.000 2.489 60 H HA 0.523 5.079 4.556 0.000 0.000 0.343 60 H C -1.067 174.270 175.328 0.016 0.000 1.086 60 H CA -0.849 55.208 56.048 0.014 0.000 1.198 60 H CB 1.868 31.640 29.762 0.016 0.000 1.490 60 H HN 0.325 nan 8.280 nan 0.000 0.504 61 V N 4.173 124.150 119.914 0.104 0.000 2.531 61 V HA 0.190 4.310 4.120 0.000 0.000 0.301 61 V C -0.168 175.964 176.094 0.062 0.000 1.034 61 V CA -0.769 61.573 62.300 0.070 0.000 0.865 61 V CB 2.102 33.948 31.823 0.038 0.000 0.995 61 V HN 0.446 nan 8.190 nan 0.000 0.424 62 V N 4.874 124.822 119.914 0.057 0.000 2.459 62 V HA 0.560 4.680 4.120 0.000 0.000 0.295 62 V C -0.056 176.056 176.094 0.029 0.000 1.029 62 V CA -0.522 61.804 62.300 0.042 0.000 0.874 62 V CB 1.749 33.596 31.823 0.039 0.000 0.985 62 V HN 1.036 nan 8.190 nan 0.000 0.438 63 E N 4.104 124.317 120.200 0.021 0.000 2.277 63 E HA 0.841 5.192 4.350 0.000 0.000 0.266 63 E C -0.904 175.692 176.600 -0.007 0.000 0.901 63 E CA -0.932 55.475 56.400 0.012 0.000 0.782 63 E CB 2.345 32.056 29.700 0.017 0.000 1.228 63 E HN 0.723 nan 8.360 nan 0.000 0.424 64 A N 2.476 125.279 122.820 -0.028 0.000 2.337 64 A HA 0.456 4.776 4.320 0.000 0.000 0.329 64 A C -0.844 176.727 177.584 -0.022 0.000 1.146 64 A CA -0.683 51.325 52.037 -0.049 0.000 0.800 64 A CB 1.365 20.282 19.000 -0.138 0.000 1.220 64 A HN 0.760 nan 8.150 nan 0.000 0.472 65 E N 1.675 121.868 120.200 -0.012 0.000 2.218 65 E HA 0.596 4.946 4.350 0.000 0.000 0.263 65 E C -0.100 176.501 176.600 0.002 0.000 0.879 65 E CA -0.359 56.042 56.400 0.001 0.000 0.762 65 E CB 1.543 31.247 29.700 0.006 0.000 1.166 65 E HN 1.033 nan 8.360 nan 0.000 0.415 66 G N 3.281 112.085 108.800 0.007 0.000 2.554 66 G HA2 0.307 4.267 3.960 0.000 0.000 0.306 66 G HA3 0.307 4.267 3.960 0.000 0.000 0.306 66 G C -1.306 173.607 174.900 0.022 0.000 1.320 66 G CA -0.758 44.349 45.100 0.012 0.000 0.800 66 G HN 0.404 nan 8.290 nan 0.000 0.481 67 I N 2.323 122.909 120.570 0.028 0.000 2.395 67 I HA 0.230 4.401 4.170 0.000 0.000 0.289 67 I C 0.373 176.521 176.117 0.051 0.000 1.023 67 I CA -0.837 60.481 61.300 0.030 0.000 1.350 67 I CB 0.760 38.775 38.000 0.023 0.000 1.409 67 I HN 0.703 nan 8.210 nan 0.000 0.507 68 N N 5.660 124.393 118.700 0.055 0.000 2.405 68 N HA -0.050 4.690 4.740 0.000 0.000 0.269 68 N C 0.753 176.328 175.510 0.108 0.000 1.249 68 N CA -0.163 52.942 53.050 0.091 0.000 0.974 68 N CB 0.135 38.677 38.487 0.091 0.000 1.204 68 N HN 0.544 nan 8.380 nan 0.000 0.565 69 Y N -0.570 119.743 120.300 0.023 0.000 2.421 69 Y HA 0.007 4.557 4.550 0.000 0.000 0.292 69 Y C 0.703 176.612 175.900 0.016 0.000 1.136 69 Y CA 1.445 59.557 58.100 0.020 0.000 1.255 69 Y CB 0.037 38.508 38.460 0.018 0.000 0.991 69 Y HN 0.663 nan 8.280 nan 0.000 0.552 70 E N -0.191 119.937 120.200 -0.120 0.000 2.437 70 E HA 0.233 4.583 4.350 0.000 0.000 0.189 70 E C 1.444 177.975 176.600 -0.116 0.000 1.054 70 E CA 0.603 56.890 56.400 -0.190 0.000 0.874 70 E CB -0.010 29.657 29.700 -0.056 0.000 1.011 70 E HN 0.473 nan 8.360 nan 0.000 0.474 71 G N 1.157 109.909 108.800 -0.079 0.000 2.143 71 G HA2 -0.291 3.669 3.960 0.000 0.000 0.248 71 G HA3 -0.291 3.669 3.960 0.000 0.000 0.248 71 G C -0.031 174.856 174.900 -0.023 0.000 0.991 71 G CA 0.043 45.114 45.100 -0.048 0.000 0.689 71 G HN 0.083 nan 8.290 nan 0.000 0.522 72 K N 0.608 121.002 120.400 -0.009 0.000 2.130 72 K HA 0.519 4.840 4.320 0.000 0.000 0.268 72 K C 0.264 176.870 176.600 0.011 0.000 0.983 72 K CA -0.270 56.017 56.287 0.001 0.000 0.893 72 K CB 1.675 34.179 32.500 0.006 0.000 1.066 72 K HN 0.211 nan 8.250 nan 0.000 0.450 73 T N 2.903 117.462 114.554 0.008 0.000 2.814 73 T HA 0.439 4.789 4.350 0.000 0.000 0.297 73 T C 0.270 174.980 174.700 0.016 0.000 0.956 73 T CA -0.630 61.476 62.100 0.011 0.000 1.123 73 T CB -0.360 68.511 68.868 0.005 0.000 0.902 73 T HN 0.525 nan 8.240 nan 0.000 0.528 74 I N 1.324 121.907 120.570 0.022 0.000 2.740 74 I HA 0.709 4.880 4.170 0.000 0.000 0.303 74 I C -0.714 175.417 176.117 0.023 0.000 1.044 74 I CA -1.407 59.908 61.300 0.026 0.000 1.064 74 I CB 2.230 40.251 38.000 0.036 0.000 1.249 74 I HN 0.405 nan 8.210 nan 0.000 0.433 75 K N 5.313 125.726 120.400 0.022 0.000 2.206 75 K HA 0.703 5.023 4.320 0.000 0.000 0.264 75 K C -0.925 175.692 176.600 0.028 0.000 0.967 75 K CA -0.602 55.697 56.287 0.020 0.000 0.844 75 K CB 2.312 34.822 32.500 0.016 0.000 1.099 75 K HN 0.715 nan 8.250 nan 0.000 0.441 76 I N -1.080 119.508 120.570 0.030 0.000 2.582 76 I HA 0.624 4.794 4.170 0.000 0.000 0.292 76 I C -0.723 175.420 176.117 0.044 0.000 1.066 76 I CA -1.130 60.199 61.300 0.048 0.000 1.053 76 I CB 2.162 40.208 38.000 0.077 0.000 1.241 76 I HN 0.528 nan 8.210 nan 0.000 0.421 77 A N 6.051 128.901 122.820 0.051 0.000 2.362 77 A HA 0.577 4.897 4.320 0.000 0.000 0.276 77 A C 0.572 178.200 177.584 0.074 0.000 1.153 77 A CA -0.501 51.566 52.037 0.050 0.000 0.813 77 A CB 0.587 19.615 19.000 0.045 0.000 1.081 77 A HN 0.937 nan 8.150 nan 0.000 0.507 78 L N 1.633 122.895 121.223 0.065 0.000 2.221 78 L HA 0.375 4.715 4.340 0.000 0.000 0.202 78 L C 1.122 178.048 176.870 0.094 0.000 1.074 78 L CA 1.151 56.049 54.840 0.096 0.000 0.795 78 L CB -0.167 41.910 42.059 0.030 0.000 0.960 78 L HN 0.782 nan 8.230 nan 0.000 0.458 79 A N -1.179 121.681 122.820 0.068 0.000 2.604 79 A HA 0.706 5.027 4.320 0.000 0.000 0.295 79 A C -1.072 176.548 177.584 0.061 0.000 1.067 79 A CA -0.351 51.724 52.037 0.064 0.000 0.683 79 A CB 1.552 20.589 19.000 0.062 0.000 1.281 79 A HN -0.095 nan 8.150 nan 0.000 0.407 80 S N 0.786 116.521 115.700 0.059 0.000 2.552 80 S HA 0.736 5.206 4.470 0.000 0.000 0.314 80 S C -0.743 173.898 174.600 0.068 0.000 1.099 80 S CA -0.366 57.873 58.200 0.065 0.000 1.070 80 S CB 0.620 63.851 63.200 0.051 0.000 0.998 80 S HN 0.552 nan 8.310 nan 0.000 0.474 81 L N 2.468 123.747 121.223 0.093 0.000 2.333 81 L HA 0.726 5.066 4.340 0.000 0.000 0.263 81 L C -0.557 176.381 176.870 0.114 0.000 1.014 81 L CA -0.900 53.985 54.840 0.075 0.000 0.820 81 L CB 2.296 44.380 42.059 0.041 0.000 1.352 81 L HN 0.491 nan 8.230 nan 0.000 0.421 82 K N 1.326 121.773 120.400 0.079 0.000 2.561 82 K HA 0.366 4.686 4.320 0.000 0.000 0.254 82 K C -2.458 174.173 176.600 0.052 0.000 0.942 82 K CA -1.152 55.199 56.287 0.106 0.000 0.818 82 K CB 2.712 35.264 32.500 0.086 0.000 1.306 82 K HN 0.032 nan 8.250 nan 0.000 0.435 83 P HA -0.147 nan 4.420 nan 0.000 0.218 83 P C 0.578 177.890 177.300 0.020 0.000 1.149 83 P CA 1.107 64.216 63.100 0.015 0.000 0.817 83 P CB 0.237 31.948 31.700 0.018 0.000 0.785 84 S N -2.695 113.022 115.700 0.028 0.000 2.575 84 S HA 0.125 4.595 4.470 0.000 0.000 0.215 84 S C 1.325 175.938 174.600 0.020 0.000 0.966 84 S CA 0.034 58.247 58.200 0.022 0.000 0.911 84 S CB -0.665 62.549 63.200 0.023 0.000 0.780 84 S HN -0.052 nan 8.310 nan 0.000 0.514 85 V N 0.045 119.974 119.914 0.024 0.000 3.058 85 V HA 0.393 4.513 4.120 0.000 0.000 0.233 85 V C 0.479 176.585 176.094 0.019 0.000 1.255 85 V CA 0.238 62.551 62.300 0.021 0.000 1.267 85 V CB 0.273 32.112 31.823 0.026 0.000 1.049 85 V HN 0.543 nan 8.190 nan 0.000 0.486 86 Q N 0.590 120.403 119.800 0.022 0.000 3.660 86 Q HA 0.215 4.556 4.340 0.000 0.000 0.194 86 Q C -2.431 173.578 176.000 0.015 0.000 0.872 86 Q CA -1.063 54.751 55.803 0.019 0.000 0.756 86 Q CB 2.290 31.042 28.738 0.023 0.000 1.443 86 Q HN 0.251 nan 8.270 nan 0.000 0.460 87 P HA -0.009 nan 4.420 nan 0.000 0.225 87 P C -0.073 177.225 177.300 -0.003 0.000 1.156 87 P CA 0.670 63.766 63.100 -0.006 0.000 0.787 87 P CB 0.491 32.185 31.700 -0.010 0.000 0.802 88 T N -0.145 114.412 114.554 0.005 0.000 2.893 88 T HA 0.454 4.804 4.350 0.000 0.000 0.293 88 T C -0.917 173.795 174.700 0.019 0.000 1.027 88 T CA -0.447 61.660 62.100 0.012 0.000 0.988 88 T CB 2.462 71.334 68.868 0.006 0.000 1.043 88 T HN -0.379 nan 8.240 nan 0.000 0.461 89 V N 2.164 122.095 119.914 0.028 0.000 2.531 89 V HA 0.585 4.705 4.120 0.000 0.000 0.301 89 V C -0.014 176.102 176.094 0.037 0.000 1.034 89 V CA -0.727 61.592 62.300 0.033 0.000 0.865 89 V CB 2.050 33.899 31.823 0.042 0.000 0.995 89 V HN 0.923 nan 8.190 nan 0.000 0.424 90 S N 4.424 120.143 115.700 0.032 0.000 2.475 90 S HA 0.487 4.957 4.470 0.000 0.000 0.281 90 S C 0.747 175.375 174.600 0.047 0.000 1.198 90 S CA -0.563 57.659 58.200 0.036 0.000 1.063 90 S CB 0.594 63.809 63.200 0.025 0.000 0.972 90 S HN 0.608 nan 8.310 nan 0.000 0.486 91 L N 4.383 125.646 121.223 0.067 0.000 2.529 91 L HA 0.314 4.654 4.340 0.000 0.000 0.223 91 L C 1.788 178.702 176.870 0.073 0.000 1.113 91 L CA 0.243 55.140 54.840 0.095 0.000 0.861 91 L CB -0.580 41.583 42.059 0.173 0.000 1.012 91 L HN 0.960 nan 8.230 nan 0.000 0.461 92 G N 0.641 109.472 108.800 0.052 0.000 2.176 92 G HA2 -0.166 3.794 3.960 0.000 0.000 0.252 92 G HA3 -0.166 3.794 3.960 0.000 0.000 0.252 92 G C 0.756 175.678 174.900 0.037 0.000 1.024 92 G CA 0.261 45.380 45.100 0.031 0.000 0.755 92 G HN 0.785 nan 8.290 nan 0.000 0.507 93 G N -1.216 107.623 108.800 0.065 0.000 2.520 93 G HA2 -0.036 3.924 3.960 0.000 0.000 0.264 93 G HA3 -0.036 3.924 3.960 0.000 0.000 0.264 93 G C 0.047 175.018 174.900 0.118 0.000 1.140 93 G CA 0.175 45.315 45.100 0.067 0.000 1.012 93 G HN 1.694 nan 8.290 nan 0.000 0.511 94 F N 1.624 121.553 119.950 -0.036 0.000 2.468 94 F HA 0.364 4.891 4.527 0.000 0.000 0.356 94 F C 0.781 176.543 175.800 -0.064 0.000 1.167 94 F CA -0.761 57.215 58.000 -0.040 0.000 1.135 94 F CB 0.330 39.309 39.000 -0.036 0.000 1.197 94 F HN 0.303 nan 8.300 nan 0.000 0.569 95 E N 7.162 127.565 120.200 0.339 0.000 2.289 95 E HA 0.337 4.687 4.350 0.000 0.000 0.278 95 E C -0.559 176.128 176.600 0.146 0.000 1.032 95 E CA -0.322 56.162 56.400 0.141 0.000 0.854 95 E CB 1.975 31.728 29.700 0.088 0.000 1.046 95 E HN 0.585 nan 8.360 nan 0.000 0.409 96 I N 1.952 122.501 120.570 -0.035 0.000 2.498 96 I HA 0.160 4.331 4.170 0.000 0.000 0.290 96 I C -0.043 176.058 176.117 -0.026 0.000 1.032 96 I CA -0.784 60.485 61.300 -0.052 0.000 1.073 96 I CB 2.208 40.086 38.000 -0.202 0.000 1.251 96 I HN 0.332 nan 8.210 nan 0.000 0.426 97 T N 7.163 121.740 114.554 0.039 0.000 2.814 97 T HA 0.201 4.551 4.350 0.000 0.000 0.297 97 T C -2.193 172.567 174.700 0.099 0.000 0.956 97 T CA -0.795 61.352 62.100 0.080 0.000 1.123 97 T CB 0.295 69.210 68.868 0.078 0.000 0.902 97 T HN 0.381 nan 8.240 nan 0.000 0.528 98 P HA 0.224 nan 4.420 nan 0.000 0.270 98 P C -2.579 174.751 177.300 0.051 0.000 1.223 98 P CA -1.267 61.928 63.100 0.159 0.000 0.785 98 P CB -0.320 31.430 31.700 0.083 0.000 0.923 99 P HA 0.304 nan 4.420 nan 0.000 0.286 99 P C -1.025 176.316 177.300 0.068 0.000 1.261 99 P CA -0.372 62.746 63.100 0.030 0.000 0.821 99 P CB 1.261 32.945 31.700 -0.027 0.000 1.013 100 V N 3.363 123.349 119.914 0.121 0.000 2.888 100 V HA 0.469 4.589 4.120 0.000 0.000 0.309 100 V C -0.928 175.221 176.094 0.091 0.000 1.114 100 V CA -0.997 61.348 62.300 0.075 0.000 0.940 100 V CB 1.951 33.789 31.823 0.025 0.000 1.021 100 V HN 0.355 nan 8.190 nan 0.000 0.426 101 I N 6.536 127.135 120.570 0.048 0.000 2.359 101 I HA 0.445 4.615 4.170 0.000 0.000 0.294 101 I C -0.480 175.676 176.117 0.065 0.000 0.987 101 I CA -0.523 60.811 61.300 0.057 0.000 1.225 101 I CB 1.551 39.563 38.000 0.020 0.000 1.366 101 I HN 0.388 nan 8.210 nan 0.000 0.466 102 L N 6.605 127.904 121.223 0.126 0.000 2.309 102 L HA 0.644 4.985 4.340 0.000 0.000 0.282 102 L C -0.109 176.816 176.870 0.092 0.000 1.036 102 L CA -0.606 54.292 54.840 0.096 0.000 0.806 102 L CB 1.489 43.626 42.059 0.130 0.000 1.220 102 L HN 0.601 nan 8.230 nan 0.000 0.429 103 R N 2.681 123.213 120.500 0.054 0.000 2.604 103 R HA 0.388 4.728 4.340 0.000 0.000 0.281 103 R C -1.595 174.727 176.300 0.037 0.000 1.020 103 R CA -0.935 55.192 56.100 0.045 0.000 0.899 103 R CB 1.876 32.194 30.300 0.030 0.000 1.205 103 R HN 0.478 nan 8.270 nan 0.000 0.450 104 L N 5.215 126.460 121.223 0.036 0.000 2.454 104 L HA 0.162 4.503 4.340 0.000 0.000 0.284 104 L C 1.134 178.019 176.870 0.025 0.000 1.139 104 L CA 0.700 55.562 54.840 0.037 0.000 0.911 104 L CB 0.430 42.513 42.059 0.039 0.000 1.262 104 L HN 0.754 nan 8.230 nan 0.000 0.453 105 K N 2.182 122.595 120.400 0.023 0.000 2.418 105 K HA 0.091 4.411 4.320 0.000 0.000 0.195 105 K C -0.097 176.503 176.600 -0.001 0.000 1.035 105 K CA 0.778 57.072 56.287 0.012 0.000 1.003 105 K CB 0.243 32.752 32.500 0.015 0.000 0.793 105 K HN 0.771 nan 8.250 nan 0.000 0.494 106 S N -2.246 113.449 115.700 -0.007 0.000 2.656 106 S HA 0.516 4.986 4.470 0.000 0.000 0.265 106 S C -0.330 174.209 174.600 -0.103 0.000 1.110 106 S CA -0.596 57.577 58.200 -0.044 0.000 0.821 106 S CB 0.821 63.993 63.200 -0.047 0.000 1.099 106 S HN 0.530 nan 8.310 nan 0.000 0.471 107 G N 0.750 109.434 108.800 -0.193 0.000 2.746 107 G HA2 0.117 4.077 3.960 0.000 0.000 0.685 107 G HA3 0.117 4.077 3.960 0.000 0.000 0.685 107 G C 0.633 175.396 174.900 -0.227 0.000 1.350 107 G CA 0.430 45.263 45.100 -0.446 0.000 0.837 107 G HN 2.210 nan 8.290 nan 0.000 0.564 108 S N 0.021 115.587 115.700 -0.223 0.000 2.406 108 S HA 0.428 4.898 4.470 0.000 0.000 0.224 108 S C 2.299 176.995 174.600 0.159 0.000 1.030 108 S CA 1.426 59.651 58.200 0.042 0.000 0.958 108 S CB -0.493 62.758 63.200 0.086 0.000 0.811 108 S HN 2.921 nan 8.310 nan 0.000 0.489 109 G N 2.164 111.195 108.800 0.385 0.000 2.740 109 G HA2 -0.181 3.779 3.960 0.000 0.000 0.250 109 G HA3 -0.181 3.779 3.960 0.000 0.000 0.250 109 G C -2.922 172.037 174.900 0.099 0.000 1.358 109 G CA -0.385 44.824 45.100 0.182 0.000 0.897 109 G HN 0.538 nan 8.290 nan 0.000 0.567 110 P HA 0.429 nan 4.420 nan 0.000 0.268 110 P C -0.173 177.046 177.300 -0.134 0.000 1.205 110 P CA -0.104 62.938 63.100 -0.097 0.000 0.771 110 P CB 1.185 32.828 31.700 -0.095 0.000 0.858 111 V N 4.360 124.148 119.914 -0.211 0.000 2.628 111 V HA 0.394 4.515 4.120 0.000 0.000 0.306 111 V C -0.508 175.413 176.094 -0.288 0.000 1.045 111 V CA -0.473 61.748 62.300 -0.132 0.000 0.905 111 V CB 1.409 33.204 31.823 -0.048 0.000 0.997 111 V HN 0.394 nan 8.190 nan 0.000 0.436 112 Y N 1.775 122.053 120.300 -0.036 0.000 2.485 112 Y HA 0.734 5.284 4.550 0.000 0.000 0.345 112 Y C -0.090 175.793 175.900 -0.028 0.000 0.998 112 Y CA -0.901 57.174 58.100 -0.041 0.000 1.059 112 Y CB 2.226 40.656 38.460 -0.051 0.000 1.234 112 Y HN 0.333 nan 8.280 nan 0.000 0.461 113 V N 2.226 122.200 119.914 0.099 0.000 2.604 113 V HA 0.635 4.755 4.120 0.000 0.000 0.305 113 V C -0.514 175.636 176.094 0.093 0.000 1.043 113 V CA -0.849 61.506 62.300 0.092 0.000 0.888 113 V CB 1.740 33.625 31.823 0.103 0.000 0.995 113 V HN 0.833 nan 8.190 nan 0.000 0.429 114 S N 2.679 118.441 115.700 0.104 0.000 2.607 114 S HA 1.027 5.497 4.470 0.000 0.000 0.303 114 S C -0.130 174.569 174.600 0.164 0.000 1.086 114 S CA 0.118 58.384 58.200 0.110 0.000 0.995 114 S CB 2.304 65.538 63.200 0.057 0.000 1.084 114 S HN 1.589 nan 8.310 nan 0.000 0.507 115 G N 0.744 109.672 108.800 0.213 0.000 2.393 115 G HA2 0.477 4.437 3.960 0.000 0.000 0.264 115 G HA3 0.477 4.437 3.960 0.000 0.000 0.264 115 G C -2.273 172.736 174.900 0.183 0.000 1.221 115 G CA -0.778 44.413 45.100 0.151 0.000 0.912 115 G HN 0.783 nan 8.290 nan 0.000 0.483 116 Q N -0.422 119.443 119.800 0.108 0.000 2.372 116 Q HA 0.482 4.822 4.340 0.000 0.000 0.273 116 Q C -1.439 174.651 176.000 0.150 0.000 1.078 116 Q CA -0.971 54.925 55.803 0.154 0.000 0.806 116 Q CB 2.770 31.564 28.738 0.093 0.000 1.332 116 Q HN 0.579 nan 8.270 nan 0.000 0.435 117 H N 3.137 122.324 119.070 0.195 0.000 2.597 117 H HA 0.385 4.941 4.556 0.000 0.000 0.303 117 H C -1.398 174.094 175.328 0.273 0.000 1.057 117 H CA -0.456 55.733 56.048 0.236 0.000 1.261 117 H CB 0.179 30.207 29.762 0.443 0.000 1.397 117 H HN 0.542 nan 8.280 nan 0.000 0.461 118 L N 5.381 126.864 121.223 0.432 0.000 2.325 118 L HA 0.462 4.802 4.340 0.000 0.000 0.279 118 L C -0.332 176.690 176.870 0.253 0.000 1.054 118 L CA -1.014 53.976 54.840 0.249 0.000 0.804 118 L CB 1.677 43.804 42.059 0.112 0.000 1.200 118 L HN 0.279 nan 8.230 nan 0.000 0.436 119 V N 1.594 121.568 119.914 0.100 0.000 2.686 119 V HA 0.850 4.970 4.120 0.000 0.000 0.306 119 V C -0.303 175.765 176.094 -0.043 0.000 1.065 119 V CA -0.492 61.765 62.300 -0.071 0.000 0.894 119 V CB 1.681 33.451 31.823 -0.088 0.000 1.004 119 V HN 0.918 nan 8.190 nan 0.000 0.424 120 A N 3.796 126.583 122.820 -0.055 0.000 2.556 120 A HA 1.096 5.416 4.320 0.000 0.000 0.294 120 A C -0.832 176.749 177.584 -0.005 0.000 1.091 120 A CA -0.284 51.744 52.037 -0.016 0.000 0.704 120 A CB 2.025 21.026 19.000 0.003 0.000 1.300 120 A HN 2.229 nan 8.150 nan 0.000 0.406 121 L N 0.000 121.227 121.223 0.007 0.000 2.949 121 L HA 0.000 4.340 4.340 0.000 0.000 0.249 121 L CA 0.000 54.850 54.840 0.017 0.000 0.813 121 L CB 0.000 42.074 42.059 0.026 0.000 0.961 121 L HN 0.000 nan 8.230 nan 0.000 0.502