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_D DATA FIRST_RESID 15 DATA SEQUENCE SQNFLFGCEL KADKKEYSFK VEDDENEHQL SLRTVSLGAS AKDELHVVEA DATA SEQUENCE EGINYEGKTI KIALASLKPS VQPTVSLGGF EITPPVILRL KSGSGPVYVS DATA SEQUENCE GQHLV 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 0.000 174.571 174.600 -0.048 0.000 1.055 15 S CA 0.000 58.191 58.200 -0.015 0.000 1.107 15 S CB 0.000 63.189 63.200 -0.018 0.000 0.593 16 Q N 1.109 120.876 119.800 -0.054 0.000 2.266 16 Q HA 0.707 5.047 4.340 -0.000 0.000 0.261 16 Q C -0.631 175.189 176.000 -0.299 0.000 0.985 16 Q CA -1.047 54.635 55.803 -0.202 0.000 0.873 16 Q CB 1.764 30.442 28.738 -0.099 0.000 1.306 16 Q HN 0.631 nan 8.270 nan 0.000 0.447 17 N N 1.792 120.155 118.700 -0.563 0.000 2.410 17 N HA 0.421 5.161 4.740 -0.000 0.000 0.287 17 N C -1.976 173.139 175.510 -0.657 0.000 1.044 17 N CA -0.282 52.545 53.050 -0.371 0.000 0.881 17 N CB 0.755 39.133 38.487 -0.181 0.000 1.405 17 N HN 0.350 nan 8.380 nan 0.000 0.490 18 F N 1.639 121.607 119.950 0.030 0.000 2.538 18 F HA 0.525 5.052 4.527 -0.000 0.000 0.325 18 F C 0.529 176.384 175.800 0.093 0.000 1.066 18 F CA -1.041 56.984 58.000 0.042 0.000 0.946 18 F CB 1.368 40.374 39.000 0.011 0.000 1.199 18 F HN 0.109 nan 8.300 nan 0.000 0.473 19 L N 1.995 123.380 121.223 0.270 0.000 2.439 19 L HA 0.194 4.534 4.340 -0.000 0.000 0.269 19 L C -0.732 176.290 176.870 0.252 0.000 1.179 19 L CA 0.005 54.962 54.840 0.195 0.000 0.828 19 L CB 0.513 42.637 42.059 0.107 0.000 1.106 19 L HN 0.515 nan 8.230 nan 0.000 0.467 20 F N 1.043 121.021 119.950 0.047 0.000 2.551 20 F HA 0.786 5.313 4.527 -0.000 0.000 0.316 20 F C -0.063 175.692 175.800 -0.074 0.000 1.089 20 F CA -0.376 57.612 58.000 -0.018 0.000 0.915 20 F CB 2.005 40.962 39.000 -0.072 0.000 1.186 20 F HN 0.374 nan 8.300 nan 0.000 0.456 21 G N 2.179 110.161 108.800 -1.364 0.000 2.677 21 G HA2 0.617 4.577 3.960 -0.000 0.000 0.291 21 G HA3 0.617 4.577 3.960 -0.000 0.000 0.291 21 G C -1.950 172.184 174.900 -1.278 0.000 1.435 21 G CA -0.439 44.001 45.100 -1.101 0.000 0.826 21 G HN 1.373 nan 8.290 nan 0.000 0.491 22 C N -0.741 118.082 119.300 -0.795 0.000 3.285 22 C HA 0.886 5.346 4.460 -0.000 0.000 0.325 22 C C -0.912 173.885 174.990 -0.322 0.000 1.304 22 C CA -1.033 57.610 59.018 -0.624 0.000 1.319 22 C CB 1.381 28.590 27.740 -0.886 0.000 1.640 22 C HN 1.036 nan 8.230 nan 0.000 0.477 23 E N 1.162 121.198 120.200 -0.274 0.000 2.176 23 E HA 0.711 5.061 4.350 -0.000 0.000 0.267 23 E C -1.583 174.852 176.600 -0.276 0.000 0.893 23 E CA -0.564 55.578 56.400 -0.430 0.000 0.761 23 E CB 1.282 30.768 29.700 -0.356 0.000 1.133 23 E HN 0.753 nan 8.360 nan 0.000 0.409 24 L N 5.495 126.540 121.223 -0.296 0.000 2.313 24 L HA 0.555 4.894 4.340 -0.000 0.000 0.283 24 L C -0.114 176.674 176.870 -0.136 0.000 1.013 24 L CA -0.626 54.134 54.840 -0.133 0.000 0.816 24 L CB 1.223 43.240 42.059 -0.069 0.000 1.236 24 L HN 0.575 nan 8.230 nan 0.000 0.419 25 K N 1.537 121.893 120.400 -0.074 0.000 2.466 25 K HA 0.700 5.020 4.320 -0.000 0.000 0.277 25 K C 0.353 176.943 176.600 -0.017 0.000 1.039 25 K CA -0.497 55.761 56.287 -0.049 0.000 0.904 25 K CB 1.534 33.998 32.500 -0.061 0.000 1.506 25 K HN 0.290 nan 8.250 nan 0.000 0.441 26 A N 0.696 123.514 122.820 -0.004 0.000 1.908 26 A HA -0.233 4.087 4.320 -0.000 0.000 0.218 26 A C 1.453 179.035 177.584 -0.003 0.000 1.181 26 A CA 2.432 54.467 52.037 -0.002 0.000 0.627 26 A CB -1.236 17.765 19.000 0.002 0.000 0.818 26 A HN 0.886 nan 8.150 nan 0.000 0.445 27 D N -2.367 118.031 120.400 -0.003 0.000 2.339 27 D HA 0.116 4.756 4.640 -0.000 0.000 0.217 27 D C 0.703 177.002 176.300 -0.002 0.000 1.050 27 D CA 0.519 54.518 54.000 -0.002 0.000 0.856 27 D CB 0.102 40.902 40.800 -0.000 0.000 0.922 27 D HN 0.318 nan 8.370 nan 0.000 0.518 28 K N 0.520 120.918 120.400 -0.004 0.000 2.950 28 K HA 0.193 4.513 4.320 -0.000 0.000 0.199 28 K C -0.136 176.466 176.600 0.003 0.000 1.144 28 K CA -0.394 55.894 56.287 0.002 0.000 0.983 28 K CB 0.477 32.980 32.500 0.005 0.000 1.187 28 K HN -0.171 nan 8.250 nan 0.000 0.595 29 K N 0.600 121.003 120.400 0.006 0.000 2.418 29 K HA 0.050 4.370 4.320 -0.000 0.000 0.195 29 K C -0.211 176.404 176.600 0.025 0.000 1.035 29 K CA 0.678 56.971 56.287 0.008 0.000 1.003 29 K CB 0.439 32.942 32.500 0.005 0.000 0.793 29 K HN 0.409 nan 8.250 nan 0.000 0.494 30 E N -0.287 119.935 120.200 0.036 0.000 2.277 30 E HA 0.257 4.607 4.350 -0.000 0.000 0.266 30 E C -1.737 174.931 176.600 0.112 0.000 0.901 30 E CA -0.906 55.529 56.400 0.058 0.000 0.782 30 E CB 1.838 31.551 29.700 0.022 0.000 1.228 30 E HN -0.056 nan 8.360 nan 0.000 0.424 31 Y N 0.875 121.192 120.300 0.027 0.000 2.373 31 Y HA 0.292 4.842 4.550 -0.000 0.000 0.336 31 Y C -0.959 174.989 175.900 0.080 0.000 0.979 31 Y CA -0.631 57.503 58.100 0.057 0.000 1.080 31 Y CB 1.879 40.390 38.460 0.084 0.000 1.190 31 Y HN 0.412 nan 8.280 nan 0.000 0.446 32 S N 7.532 122.911 115.700 -0.535 0.000 2.404 32 S HA 0.293 4.763 4.470 -0.000 0.000 0.309 32 S C -1.129 173.263 174.600 -0.348 0.000 1.076 32 S CA -0.484 57.519 58.200 -0.328 0.000 1.095 32 S CB -0.438 62.613 63.200 -0.247 0.000 0.972 32 S HN 0.508 nan 8.310 nan 0.000 0.484 33 F N 7.614 127.444 119.950 -0.199 0.000 2.405 33 F HA 0.530 5.057 4.527 -0.000 0.000 0.358 33 F C -0.152 175.578 175.800 -0.117 0.000 1.151 33 F CA -0.952 56.992 58.000 -0.093 0.000 1.161 33 F CB -0.110 38.865 39.000 -0.042 0.000 1.245 33 F HN 0.549 nan 8.300 nan 0.000 0.545 34 K N 5.044 125.272 120.400 -0.287 0.000 2.469 34 K HA 0.833 5.153 4.320 -0.000 0.000 0.254 34 K C -2.014 174.400 176.600 -0.310 0.000 0.939 34 K CA -1.165 54.892 56.287 -0.383 0.000 0.812 34 K CB 2.632 35.004 32.500 -0.214 0.000 1.301 34 K HN 0.371 nan 8.250 nan 0.000 0.433 35 V N 0.640 120.369 119.914 -0.308 0.000 3.188 35 V HA 0.640 4.759 4.120 -0.000 0.000 0.305 35 V C -2.043 174.003 176.094 -0.080 0.000 1.232 35 V CA -0.276 61.919 62.300 -0.174 0.000 1.043 35 V CB 2.236 33.919 31.823 -0.234 0.000 1.068 35 V HN 1.084 nan 8.190 nan 0.000 0.439 36 E N 1.846 122.035 120.200 -0.018 0.000 2.409 36 E HA 0.404 4.754 4.350 -0.000 0.000 0.280 36 E C -1.407 175.212 176.600 0.033 0.000 1.079 36 E CA -0.421 55.983 56.400 0.007 0.000 0.840 36 E CB 1.216 30.902 29.700 -0.023 0.000 1.309 36 E HN 0.554 nan 8.360 nan 0.000 0.447 37 D N -0.433 119.985 120.400 0.029 0.000 2.811 37 D HA -0.178 4.462 4.640 -0.000 0.000 0.231 37 D C -0.959 175.372 176.300 0.051 0.000 1.157 37 D CA 1.544 55.561 54.000 0.028 0.000 0.716 37 D CB -1.412 39.397 40.800 0.015 0.000 1.077 37 D HN 0.516 nan 8.370 nan 0.000 0.428 38 D N -0.256 120.194 120.400 0.083 0.000 2.175 38 D HA 0.324 4.964 4.640 -0.000 0.000 0.248 38 D C 0.402 176.739 176.300 0.061 0.000 1.047 38 D CA -0.392 53.676 54.000 0.115 0.000 0.883 38 D CB 0.765 41.723 40.800 0.264 0.000 1.180 38 D HN -0.069 nan 8.370 nan 0.000 0.438 39 E N 1.595 121.819 120.200 0.040 0.000 2.411 39 E HA 0.312 4.662 4.350 -0.000 0.000 0.228 39 E C -0.834 175.761 176.600 -0.009 0.000 1.169 39 E CA -0.360 56.049 56.400 0.015 0.000 1.421 39 E CB 0.044 29.754 29.700 0.017 0.000 1.333 39 E HN 0.169 nan 8.360 nan 0.000 0.434 40 N N 0.684 119.359 118.700 -0.043 0.000 2.710 40 N HA 0.112 4.852 4.740 -0.000 0.000 0.257 40 N C -1.346 174.017 175.510 -0.244 0.000 1.140 40 N CA -0.541 52.431 53.050 -0.130 0.000 0.953 40 N CB 1.380 39.775 38.487 -0.153 0.000 1.664 40 N HN 0.029 nan 8.380 nan 0.000 0.497 41 E N 1.046 121.115 120.200 -0.218 0.000 2.197 41 E HA 0.323 4.672 4.350 -0.000 0.000 0.281 41 E C -0.696 175.782 176.600 -0.204 0.000 0.995 41 E CA -0.445 55.866 56.400 -0.149 0.000 0.808 41 E CB 1.242 30.918 29.700 -0.039 0.000 1.093 41 E HN 0.339 nan 8.360 nan 0.000 0.394 42 H N 2.180 121.354 119.070 0.173 0.000 2.489 42 H HA 0.347 4.903 4.556 -0.000 0.000 0.343 42 H C -0.539 174.966 175.328 0.295 0.000 1.086 42 H CA -0.456 55.780 56.048 0.314 0.000 1.198 42 H CB 1.687 31.705 29.762 0.426 0.000 1.490 42 H HN 0.441 nan 8.280 nan 0.000 0.504 43 Q N 1.580 121.638 119.800 0.430 0.000 2.423 43 Q HA 0.360 4.700 4.340 -0.000 0.000 0.278 43 Q C -1.205 174.860 176.000 0.109 0.000 1.097 43 Q CA -1.194 54.782 55.803 0.289 0.000 0.809 43 Q CB 3.035 31.881 28.738 0.181 0.000 1.391 43 Q HN 0.264 nan 8.270 nan 0.000 0.428 44 L N 0.790 121.930 121.223 -0.140 0.000 2.317 44 L HA 0.471 4.811 4.340 -0.000 0.000 0.281 44 L C -0.504 176.261 176.870 -0.175 0.000 1.024 44 L CA 0.129 54.709 54.840 -0.432 0.000 0.810 44 L CB 1.894 43.344 42.059 -1.014 0.000 1.240 44 L HN 0.486 nan 8.230 nan 0.000 0.427 45 S N 4.424 120.054 115.700 -0.118 0.000 2.640 45 S HA 0.634 5.104 4.470 -0.000 0.000 0.320 45 S C -0.695 173.897 174.600 -0.012 0.000 1.097 45 S CA -0.666 57.528 58.200 -0.009 0.000 1.092 45 S CB 0.175 63.400 63.200 0.040 0.000 0.988 45 S HN 0.456 nan 8.310 nan 0.000 0.470 46 L N 5.696 126.923 121.223 0.007 0.000 2.349 46 L HA 0.541 4.881 4.340 -0.000 0.000 0.275 46 L C 1.508 178.433 176.870 0.092 0.000 1.115 46 L CA -0.764 54.095 54.840 0.031 0.000 0.820 46 L CB 0.657 42.706 42.059 -0.016 0.000 1.135 46 L HN 0.630 nan 8.230 nan 0.000 0.445 47 R N 0.968 121.522 120.500 0.089 0.000 2.098 47 R HA 0.208 4.547 4.340 -0.000 0.000 0.203 47 R C 0.382 176.726 176.300 0.073 0.000 1.166 47 R CA 0.822 56.970 56.100 0.079 0.000 1.090 47 R CB 0.331 30.670 30.300 0.066 0.000 0.992 47 R HN 0.784 nan 8.270 nan 0.000 0.477 48 T N -1.288 113.307 114.554 0.068 0.000 2.906 48 T HA 0.643 4.993 4.350 -0.000 0.000 0.295 48 T C -0.477 174.259 174.700 0.061 0.000 1.061 48 T CA -0.736 61.398 62.100 0.056 0.000 1.000 48 T CB 2.506 71.397 68.868 0.038 0.000 1.103 48 T HN -0.154 nan 8.240 nan 0.000 0.486 49 V N 2.381 122.329 119.914 0.056 0.000 2.540 49 V HA 0.826 4.946 4.120 -0.000 0.000 0.302 49 V C -0.109 176.015 176.094 0.050 0.000 1.035 49 V CA -0.669 61.665 62.300 0.056 0.000 0.873 49 V CB 1.463 33.317 31.823 0.051 0.000 0.992 49 V HN 1.314 nan 8.190 nan 0.000 0.428 50 S N 4.653 120.396 115.700 0.071 0.000 2.564 50 S HA 0.794 5.263 4.470 -0.000 0.000 0.274 50 S C -1.164 173.490 174.600 0.090 0.000 1.124 50 S CA -0.900 57.334 58.200 0.056 0.000 0.869 50 S CB 1.696 64.915 63.200 0.031 0.000 1.105 50 S HN 0.479 nan 8.310 nan 0.000 0.472 51 L N 2.249 123.482 121.223 0.017 0.000 2.292 51 L HA 0.607 4.947 4.340 -0.000 0.000 0.284 51 L C 1.203 178.104 176.870 0.052 0.000 1.065 51 L CA -0.679 54.151 54.840 -0.017 0.000 0.806 51 L CB 0.996 42.964 42.059 -0.151 0.000 1.175 51 L HN 1.036 nan 8.230 nan 0.000 0.431 52 G N 1.166 110.068 108.800 0.170 0.000 2.606 52 G HA2 0.316 4.276 3.960 -0.000 0.000 0.252 52 G HA3 0.316 4.276 3.960 -0.000 0.000 0.252 52 G C 0.955 175.885 174.900 0.049 0.000 1.206 52 G CA 0.163 45.357 45.100 0.157 0.000 0.861 52 G HN 0.853 nan 8.290 nan 0.000 0.561 53 A N 0.126 122.958 122.820 0.020 0.000 1.978 53 A HA -0.065 4.254 4.320 -0.000 0.000 0.220 53 A C 2.430 180.026 177.584 0.021 0.000 1.170 53 A CA 2.464 54.505 52.037 0.007 0.000 0.636 53 A CB -0.462 18.534 19.000 -0.007 0.000 0.810 53 A HN 1.214 nan 8.150 nan 0.000 0.448 54 S N -0.862 114.861 115.700 0.039 0.000 2.577 54 S HA 0.571 5.041 4.470 -0.000 0.000 0.219 54 S C 0.766 175.399 174.600 0.054 0.000 0.962 54 S CA 0.187 58.412 58.200 0.041 0.000 0.921 54 S CB -0.472 62.753 63.200 0.042 0.000 0.789 54 S HN 0.839 nan 8.310 nan 0.000 0.497 55 A N 2.266 125.117 122.820 0.051 0.000 2.520 55 A HA 0.268 4.588 4.320 -0.000 0.000 0.245 55 A C 0.479 178.129 177.584 0.110 0.000 1.072 55 A CA -0.281 51.803 52.037 0.079 0.000 0.761 55 A CB -0.045 18.926 19.000 -0.049 0.000 1.004 55 A HN 0.517 nan 8.150 nan 0.000 0.499 56 K N 1.716 122.213 120.400 0.162 0.000 2.511 56 K HA -0.080 4.240 4.320 -0.000 0.000 0.280 56 K C -0.391 176.310 176.600 0.168 0.000 1.008 56 K CA 0.131 56.497 56.287 0.132 0.000 1.050 56 K CB 0.273 32.827 32.500 0.091 0.000 0.889 56 K HN 0.715 nan 8.250 nan 0.000 0.484 57 D N 4.885 125.343 120.400 0.096 0.000 2.541 57 D HA -0.017 4.623 4.640 -0.000 0.000 0.231 57 D C -0.679 175.672 176.300 0.085 0.000 1.163 57 D CA 0.297 54.348 54.000 0.085 0.000 1.077 57 D CB -0.084 40.746 40.800 0.050 0.000 1.110 57 D HN 0.534 nan 8.370 nan 0.000 0.499 58 E N 1.196 121.476 120.200 0.133 0.000 2.445 58 E HA 0.297 4.647 4.350 -0.000 0.000 0.279 58 E C -0.814 175.881 176.600 0.159 0.000 1.018 58 E CA -1.061 55.389 56.400 0.084 0.000 0.816 58 E CB 0.565 30.265 29.700 -0.000 0.000 1.356 58 E HN 0.047 nan 8.360 nan 0.000 0.462 59 L N 2.025 123.294 121.223 0.076 0.000 2.455 59 L HA 0.184 4.524 4.340 -0.000 0.000 0.272 59 L C -0.154 176.753 176.870 0.062 0.000 1.174 59 L CA 0.280 55.180 54.840 0.099 0.000 0.869 59 L CB 0.121 42.207 42.059 0.045 0.000 1.130 59 L HN 0.500 nan 8.230 nan 0.000 0.474 60 H N 3.083 122.162 119.070 0.015 0.000 2.524 60 H HA 0.463 5.019 4.556 -0.000 0.000 0.353 60 H C -0.935 174.402 175.328 0.015 0.000 1.136 60 H CA -0.754 55.301 56.048 0.013 0.000 1.193 60 H CB 2.520 32.290 29.762 0.014 0.000 1.558 60 H HN 0.239 nan 8.280 nan 0.000 0.515 61 V N 3.914 123.892 119.914 0.108 0.000 2.531 61 V HA 0.197 4.317 4.120 -0.000 0.000 0.301 61 V C -0.246 175.887 176.094 0.065 0.000 1.034 61 V CA -0.751 61.593 62.300 0.074 0.000 0.865 61 V CB 2.083 33.930 31.823 0.040 0.000 0.995 61 V HN 0.435 nan 8.190 nan 0.000 0.424 62 V N 5.130 125.080 119.914 0.060 0.000 2.459 62 V HA 0.567 4.686 4.120 -0.000 0.000 0.295 62 V C -0.079 176.034 176.094 0.033 0.000 1.029 62 V CA -0.548 61.778 62.300 0.044 0.000 0.874 62 V CB 1.718 33.566 31.823 0.041 0.000 0.985 62 V HN 1.053 nan 8.190 nan 0.000 0.438 63 E N 3.841 124.055 120.200 0.024 0.000 2.299 63 E HA 0.880 5.230 4.350 -0.000 0.000 0.265 63 E C -0.842 175.758 176.600 0.000 0.000 0.911 63 E CA -1.082 55.327 56.400 0.015 0.000 0.789 63 E CB 2.450 32.162 29.700 0.021 0.000 1.246 63 E HN 0.686 nan 8.360 nan 0.000 0.427 64 A N 1.562 124.371 122.820 -0.018 0.000 2.330 64 A HA 0.448 4.767 4.320 -0.000 0.000 0.327 64 A C -0.864 176.715 177.584 -0.008 0.000 1.155 64 A CA -0.671 51.344 52.037 -0.035 0.000 0.803 64 A CB 1.276 20.206 19.000 -0.117 0.000 1.208 64 A HN 0.728 nan 8.150 nan 0.000 0.477 65 E N 1.968 122.168 120.200 0.000 0.000 2.216 65 E HA 0.594 4.944 4.350 -0.000 0.000 0.260 65 E C -0.122 176.480 176.600 0.003 0.000 0.880 65 E CA -0.357 56.047 56.400 0.006 0.000 0.765 65 E CB 1.517 31.220 29.700 0.005 0.000 1.174 65 E HN 1.043 nan 8.360 nan 0.000 0.417 66 G N 3.182 111.987 108.800 0.008 0.000 2.554 66 G HA2 0.325 4.285 3.960 -0.000 0.000 0.306 66 G HA3 0.325 4.285 3.960 -0.000 0.000 0.306 66 G C -1.343 173.566 174.900 0.014 0.000 1.320 66 G CA -0.775 44.328 45.100 0.005 0.000 0.800 66 G HN 0.375 nan 8.290 nan 0.000 0.481 67 I N 2.142 122.719 120.570 0.012 0.000 2.365 67 I HA 0.300 4.470 4.170 -0.000 0.000 0.291 67 I C 0.228 176.367 176.117 0.038 0.000 1.004 67 I CA -1.208 60.101 61.300 0.014 0.000 1.311 67 I CB 0.702 38.699 38.000 -0.005 0.000 1.401 67 I HN 0.692 nan 8.210 nan 0.000 0.491 68 N N 5.201 123.928 118.700 0.044 0.000 2.405 68 N HA -0.011 4.728 4.740 -0.000 0.000 0.269 68 N C 0.777 176.339 175.510 0.087 0.000 1.249 68 N CA -0.246 52.854 53.050 0.084 0.000 0.974 68 N CB 0.292 38.831 38.487 0.087 0.000 1.204 68 N HN 0.577 nan 8.380 nan 0.000 0.565 69 Y N -0.271 120.041 120.300 0.021 0.000 2.333 69 Y HA -0.069 4.481 4.550 -0.000 0.000 0.290 69 Y C 1.477 177.384 175.900 0.012 0.000 1.144 69 Y CA 1.978 60.088 58.100 0.017 0.000 1.228 69 Y CB -0.068 38.402 38.460 0.017 0.000 0.985 69 Y HN 0.804 nan 8.280 nan 0.000 0.542 70 E N -0.706 119.383 120.200 -0.185 0.000 2.419 70 E HA 0.260 4.609 4.350 -0.000 0.000 0.190 70 E C 1.309 177.825 176.600 -0.140 0.000 1.040 70 E CA 0.380 56.635 56.400 -0.241 0.000 0.900 70 E CB -0.245 29.415 29.700 -0.066 0.000 1.054 70 E HN 0.456 nan 8.360 nan 0.000 0.462 71 G N 1.760 110.494 108.800 -0.110 0.000 2.159 71 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.256 71 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.256 71 G C 0.068 174.945 174.900 -0.037 0.000 0.977 71 G CA 0.424 45.481 45.100 -0.072 0.000 0.652 71 G HN 0.315 nan 8.290 nan 0.000 0.531 72 K N 1.415 121.802 120.400 -0.021 0.000 2.234 72 K HA 0.434 4.754 4.320 -0.000 0.000 0.277 72 K C 0.350 176.952 176.600 0.002 0.000 1.038 72 K CA -0.300 55.983 56.287 -0.007 0.000 0.888 72 K CB 0.386 32.888 32.500 0.002 0.000 1.091 72 K HN 0.078 nan 8.250 nan 0.000 0.467 73 T N 5.495 120.048 114.554 -0.001 0.000 2.822 73 T HA 0.029 4.379 4.350 -0.000 0.000 0.288 73 T C 0.416 175.123 174.700 0.011 0.000 0.991 73 T CA 0.318 62.419 62.100 0.003 0.000 1.176 73 T CB -0.391 68.475 68.868 -0.003 0.000 0.951 73 T HN 0.529 nan 8.240 nan 0.000 0.526 74 I N -0.176 120.406 120.570 0.019 0.000 2.892 74 I HA 0.729 4.899 4.170 -0.000 0.000 0.306 74 I C -0.827 175.305 176.117 0.024 0.000 1.078 74 I CA -1.534 59.781 61.300 0.026 0.000 1.032 74 I CB 2.306 40.329 38.000 0.039 0.000 1.229 74 I HN 0.290 nan 8.210 nan 0.000 0.435 75 K N 5.468 125.883 120.400 0.025 0.000 2.274 75 K HA 0.665 4.984 4.320 -0.000 0.000 0.262 75 K C -0.804 175.817 176.600 0.035 0.000 0.961 75 K CA -0.524 55.777 56.287 0.024 0.000 0.833 75 K CB 2.318 34.829 32.500 0.019 0.000 1.102 75 K HN 0.692 nan 8.250 nan 0.000 0.436 76 I N -1.354 119.240 120.570 0.039 0.000 2.646 76 I HA 0.704 4.874 4.170 -0.000 0.000 0.299 76 I C -0.696 175.453 176.117 0.054 0.000 1.036 76 I CA -1.176 60.160 61.300 0.060 0.000 1.074 76 I CB 2.151 40.207 38.000 0.094 0.000 1.258 76 I HN 0.539 nan 8.210 nan 0.000 0.430 77 A N 5.730 128.589 122.820 0.064 0.000 2.309 77 A HA 0.561 4.881 4.320 -0.000 0.000 0.290 77 A C 0.599 178.235 177.584 0.086 0.000 1.206 77 A CA -0.598 51.475 52.037 0.061 0.000 0.850 77 A CB 0.567 19.601 19.000 0.056 0.000 1.118 77 A HN 0.933 nan 8.150 nan 0.000 0.523 78 L N 1.706 122.971 121.223 0.069 0.000 2.145 78 L HA 0.316 4.655 4.340 -0.000 0.000 0.201 78 L C 1.171 178.101 176.870 0.101 0.000 1.075 78 L CA 1.238 56.135 54.840 0.095 0.000 0.773 78 L CB -0.183 41.889 42.059 0.022 0.000 0.936 78 L HN 0.784 nan 8.230 nan 0.000 0.451 79 A N -1.207 121.656 122.820 0.073 0.000 2.589 79 A HA 0.645 4.965 4.320 -0.000 0.000 0.296 79 A C -1.017 176.606 177.584 0.065 0.000 1.062 79 A CA -0.339 51.739 52.037 0.070 0.000 0.686 79 A CB 1.528 20.568 19.000 0.067 0.000 1.282 79 A HN -0.080 nan 8.150 nan 0.000 0.404 80 S N 1.203 116.940 115.700 0.062 0.000 2.456 80 S HA 0.713 5.183 4.470 -0.000 0.000 0.316 80 S C -0.542 174.097 174.600 0.065 0.000 1.089 80 S CA -0.392 57.848 58.200 0.066 0.000 1.101 80 S CB 0.321 63.554 63.200 0.055 0.000 0.995 80 S HN 0.514 nan 8.310 nan 0.000 0.468 81 L N 2.723 123.995 121.223 0.082 0.000 2.333 81 L HA 0.704 5.043 4.340 -0.000 0.000 0.263 81 L C -0.393 176.525 176.870 0.081 0.000 1.014 81 L CA -0.898 53.977 54.840 0.058 0.000 0.820 81 L CB 2.184 44.256 42.059 0.021 0.000 1.352 81 L HN 0.463 nan 8.230 nan 0.000 0.421 82 K N 1.561 121.990 120.400 0.047 0.000 2.550 82 K HA 0.363 4.682 4.320 -0.000 0.000 0.252 82 K C -2.378 174.235 176.600 0.023 0.000 0.943 82 K CA -1.329 54.998 56.287 0.066 0.000 0.806 82 K CB 2.979 35.523 32.500 0.072 0.000 1.289 82 K HN 0.048 nan 8.250 nan 0.000 0.435 83 P HA -0.207 nan 4.420 nan 0.000 0.216 83 P C 0.701 178.005 177.300 0.007 0.000 1.153 83 P CA 1.433 64.531 63.100 -0.002 0.000 0.858 83 P CB 0.224 31.928 31.700 0.006 0.000 0.789 84 S N -2.881 112.830 115.700 0.018 0.000 2.575 84 S HA 0.114 4.584 4.470 -0.000 0.000 0.215 84 S C 1.353 175.962 174.600 0.015 0.000 0.966 84 S CA 0.136 58.346 58.200 0.015 0.000 0.911 84 S CB -0.574 62.637 63.200 0.019 0.000 0.780 84 S HN -0.047 nan 8.310 nan 0.000 0.514 85 V N -0.035 119.889 119.914 0.017 0.000 3.103 85 V HA 0.404 4.524 4.120 -0.000 0.000 0.229 85 V C 0.263 176.365 176.094 0.014 0.000 1.304 85 V CA 0.244 62.554 62.300 0.017 0.000 1.298 85 V CB 0.480 32.317 31.823 0.023 0.000 1.093 85 V HN 0.541 nan 8.190 nan 0.000 0.489 86 Q N 0.635 120.444 119.800 0.014 0.000 3.402 86 Q HA 0.214 4.554 4.340 -0.000 0.000 0.196 86 Q C -2.521 173.482 176.000 0.006 0.000 0.825 86 Q CA -0.925 54.885 55.803 0.012 0.000 0.814 86 Q CB 2.269 31.018 28.738 0.019 0.000 1.454 86 Q HN 0.258 nan 8.270 nan 0.000 0.460 87 P HA 0.048 nan 4.420 nan 0.000 0.236 87 P C -0.204 177.090 177.300 -0.011 0.000 1.177 87 P CA 0.465 63.556 63.100 -0.016 0.000 0.773 87 P CB 0.552 32.240 31.700 -0.019 0.000 0.878 88 T N -0.097 114.457 114.554 0.000 0.000 2.916 88 T HA 0.445 4.794 4.350 -0.000 0.000 0.298 88 T C -0.838 173.873 174.700 0.018 0.000 1.031 88 T CA -0.432 61.673 62.100 0.008 0.000 0.993 88 T CB 2.405 71.275 68.868 0.003 0.000 1.045 88 T HN -0.372 nan 8.240 nan 0.000 0.454 89 V N 2.137 122.068 119.914 0.028 0.000 2.540 89 V HA 0.612 4.732 4.120 -0.000 0.000 0.302 89 V C 0.021 176.141 176.094 0.043 0.000 1.035 89 V CA -0.791 61.530 62.300 0.036 0.000 0.873 89 V CB 2.047 33.898 31.823 0.046 0.000 0.992 89 V HN 0.913 nan 8.190 nan 0.000 0.428 90 S N 4.161 119.885 115.700 0.040 0.000 2.452 90 S HA 0.483 4.953 4.470 -0.000 0.000 0.284 90 S C 0.784 175.421 174.600 0.061 0.000 1.171 90 S CA -0.600 57.628 58.200 0.046 0.000 1.064 90 S CB 0.511 63.730 63.200 0.032 0.000 0.967 90 S HN 0.605 nan 8.310 nan 0.000 0.484 91 L N 4.464 125.738 121.223 0.085 0.000 2.446 91 L HA 0.305 4.645 4.340 -0.000 0.000 0.219 91 L C 1.821 178.748 176.870 0.094 0.000 1.116 91 L CA 0.314 55.227 54.840 0.121 0.000 0.844 91 L CB -0.613 41.569 42.059 0.204 0.000 0.970 91 L HN 0.944 nan 8.230 nan 0.000 0.457 92 G N 0.353 109.195 108.800 0.071 0.000 2.160 92 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.244 92 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.244 92 G C 0.719 175.650 174.900 0.051 0.000 1.022 92 G CA 0.150 45.277 45.100 0.045 0.000 0.741 92 G HN 0.788 nan 8.290 nan 0.000 0.508 93 G N -1.100 107.750 108.800 0.083 0.000 2.520 93 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.264 93 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.264 93 G C 0.024 175.007 174.900 0.139 0.000 1.140 93 G CA 0.209 45.363 45.100 0.090 0.000 1.012 93 G HN 1.758 nan 8.290 nan 0.000 0.511 94 F N 1.342 121.293 119.950 0.002 0.000 2.404 94 F HA 0.457 4.984 4.527 -0.000 0.000 0.359 94 F C 0.650 176.446 175.800 -0.008 0.000 1.134 94 F CA -0.797 57.204 58.000 0.002 0.000 1.160 94 F CB 0.423 39.427 39.000 0.006 0.000 1.186 94 F HN 0.292 nan 8.300 nan 0.000 0.526 95 E N 6.909 127.329 120.200 0.367 0.000 2.227 95 E HA 0.407 4.756 4.350 -0.000 0.000 0.282 95 E C -0.727 176.014 176.600 0.236 0.000 1.015 95 E CA -0.416 56.106 56.400 0.204 0.000 0.823 95 E CB 1.943 31.723 29.700 0.132 0.000 1.081 95 E HN 0.582 nan 8.360 nan 0.000 0.396 96 I N 1.941 122.583 120.570 0.120 0.000 2.545 96 I HA 0.209 4.379 4.170 -0.000 0.000 0.292 96 I C -0.161 176.063 176.117 0.178 0.000 1.040 96 I CA -0.697 60.670 61.300 0.111 0.000 1.068 96 I CB 2.333 40.331 38.000 -0.004 0.000 1.251 96 I HN 0.336 nan 8.210 nan 0.000 0.424 97 T N 6.790 121.439 114.554 0.159 0.000 2.845 97 T HA 0.323 4.673 4.350 -0.000 0.000 0.288 97 T C -2.335 172.405 174.700 0.066 0.000 0.980 97 T CA -1.003 61.183 62.100 0.144 0.000 1.071 97 T CB 0.926 69.849 68.868 0.091 0.000 0.941 97 T HN 0.361 nan 8.240 nan 0.000 0.487 98 P HA 0.284 nan 4.420 nan 0.000 0.272 98 P C -2.665 174.480 177.300 -0.258 0.000 1.223 98 P CA -1.364 61.424 63.100 -0.520 0.000 0.784 98 P CB -0.355 30.671 31.700 -1.123 0.000 0.923 99 P HA 0.331 nan 4.420 nan 0.000 0.282 99 P C -1.010 176.209 177.300 -0.134 0.000 1.249 99 P CA -0.404 62.533 63.100 -0.271 0.000 0.806 99 P CB 1.044 32.634 31.700 -0.182 0.000 0.984 100 V N 3.546 123.413 119.914 -0.078 0.000 2.851 100 V HA 0.463 4.582 4.120 -0.000 0.000 0.307 100 V C -1.076 175.054 176.094 0.058 0.000 1.129 100 V CA -0.856 61.462 62.300 0.030 0.000 0.932 100 V CB 1.839 33.725 31.823 0.105 0.000 1.024 100 V HN 0.368 nan 8.190 nan 0.000 0.426 101 I N 6.783 127.373 120.570 0.033 0.000 2.359 101 I HA 0.459 4.629 4.170 -0.000 0.000 0.294 101 I C -0.516 175.640 176.117 0.065 0.000 0.987 101 I CA -0.515 60.811 61.300 0.044 0.000 1.225 101 I CB 1.616 39.622 38.000 0.010 0.000 1.366 101 I HN 0.395 nan 8.210 nan 0.000 0.466 102 L N 6.870 128.165 121.223 0.120 0.000 2.309 102 L HA 0.654 4.994 4.340 -0.000 0.000 0.282 102 L C -0.163 176.760 176.870 0.089 0.000 1.036 102 L CA -0.653 54.246 54.840 0.100 0.000 0.806 102 L CB 1.493 43.645 42.059 0.154 0.000 1.220 102 L HN 0.643 nan 8.230 nan 0.000 0.429 103 R N 2.940 123.471 120.500 0.052 0.000 2.698 103 R HA 0.583 4.923 4.340 -0.000 0.000 0.275 103 R C -1.667 174.651 176.300 0.031 0.000 1.001 103 R CA -0.904 55.220 56.100 0.040 0.000 0.896 103 R CB 1.683 32.000 30.300 0.028 0.000 1.218 103 R HN 0.460 nan 8.270 nan 0.000 0.462 104 L N 3.986 125.224 121.223 0.026 0.000 2.302 104 L HA 0.324 4.664 4.340 -0.000 0.000 0.285 104 L C 0.900 177.779 176.870 0.015 0.000 1.090 104 L CA 0.302 55.159 54.840 0.027 0.000 0.866 104 L CB 0.706 42.780 42.059 0.025 0.000 1.244 104 L HN 0.957 nan 8.230 nan 0.000 0.435 105 K N 2.209 122.618 120.400 0.015 0.000 2.103 105 K HA 0.033 4.353 4.320 -0.000 0.000 0.204 105 K C 0.177 176.769 176.600 -0.012 0.000 1.052 105 K CA 1.102 57.392 56.287 0.005 0.000 0.945 105 K CB 0.236 32.742 32.500 0.011 0.000 0.722 105 K HN 0.777 nan 8.250 nan 0.000 0.443 106 S N -1.895 113.791 115.700 -0.025 0.000 2.588 106 S HA 0.611 5.081 4.470 -0.000 0.000 0.269 106 S C -0.528 173.972 174.600 -0.166 0.000 1.157 106 S CA -0.407 57.750 58.200 -0.072 0.000 0.824 106 S CB 1.631 64.796 63.200 -0.058 0.000 1.126 106 S HN 0.538 nan 8.310 nan 0.000 0.464 107 G N 0.846 109.472 108.800 -0.291 0.000 2.692 107 G HA2 0.155 4.115 3.960 -0.000 0.000 0.686 107 G HA3 0.155 4.115 3.960 -0.000 0.000 0.686 107 G C 0.477 175.141 174.900 -0.394 0.000 1.243 107 G CA 0.410 45.095 45.100 -0.692 0.000 0.782 107 G HN 2.075 nan 8.290 nan 0.000 0.625 108 S N 0.894 116.414 115.700 -0.300 0.000 2.343 108 S HA 0.367 4.837 4.470 -0.000 0.000 0.212 108 S C 1.738 176.413 174.600 0.126 0.000 1.033 108 S CA 2.057 60.254 58.200 -0.006 0.000 1.004 108 S CB -0.609 62.624 63.200 0.056 0.000 0.977 108 S HN 2.308 nan 8.310 nan 0.000 0.427 109 G N 1.910 110.909 108.800 0.333 0.000 2.531 109 G HA2 0.616 4.576 3.960 -0.000 0.000 0.313 109 G HA3 0.616 4.576 3.960 -0.000 0.000 0.313 109 G C -2.965 172.011 174.900 0.126 0.000 1.238 109 G CA -1.902 43.300 45.100 0.169 0.000 0.994 109 G HN 0.448 nan 8.290 nan 0.000 0.493 110 P HA 0.363 nan 4.420 nan 0.000 0.278 110 P C -0.724 176.511 177.300 -0.110 0.000 1.238 110 P CA -0.281 62.774 63.100 -0.075 0.000 0.794 110 P CB 1.780 33.426 31.700 -0.089 0.000 0.955 111 V N 3.240 123.004 119.914 -0.249 0.000 2.769 111 V HA 0.403 4.523 4.120 -0.000 0.000 0.312 111 V C -0.611 175.219 176.094 -0.439 0.000 1.061 111 V CA -0.506 61.683 62.300 -0.185 0.000 0.931 111 V CB 1.469 33.250 31.823 -0.069 0.000 1.010 111 V HN 0.410 nan 8.190 nan 0.000 0.433 112 Y N 1.586 121.854 120.300 -0.053 0.000 2.468 112 Y HA 0.749 5.299 4.550 -0.000 0.000 0.342 112 Y C -0.083 175.781 175.900 -0.059 0.000 1.021 112 Y CA -0.999 57.057 58.100 -0.072 0.000 1.079 112 Y CB 2.122 40.532 38.460 -0.082 0.000 1.226 112 Y HN 0.336 nan 8.280 nan 0.000 0.460 113 V N 2.200 122.132 119.914 0.029 0.000 2.604 113 V HA 0.681 4.801 4.120 -0.000 0.000 0.305 113 V C -0.513 175.585 176.094 0.007 0.000 1.043 113 V CA -0.866 61.460 62.300 0.044 0.000 0.888 113 V CB 1.746 33.614 31.823 0.075 0.000 0.995 113 V HN 0.848 nan 8.190 nan 0.000 0.429 114 S N 2.374 118.109 115.700 0.059 0.000 2.600 114 S HA 1.028 5.497 4.470 -0.000 0.000 0.300 114 S C -0.157 174.545 174.600 0.170 0.000 1.087 114 S CA 0.045 58.276 58.200 0.051 0.000 0.965 114 S CB 2.354 65.565 63.200 0.020 0.000 1.089 114 S HN 1.528 nan 8.310 nan 0.000 0.496 115 G N 0.670 109.611 108.800 0.235 0.000 2.450 115 G HA2 0.481 4.441 3.960 -0.000 0.000 0.273 115 G HA3 0.481 4.441 3.960 -0.000 0.000 0.273 115 G C -2.218 172.810 174.900 0.215 0.000 1.221 115 G CA -0.778 44.444 45.100 0.203 0.000 0.900 115 G HN 0.763 nan 8.290 nan 0.000 0.483 116 Q N -0.400 119.492 119.800 0.154 0.000 2.377 116 Q HA 0.515 4.855 4.340 -0.000 0.000 0.271 116 Q C -1.521 174.574 176.000 0.159 0.000 1.077 116 Q CA -0.940 54.959 55.803 0.160 0.000 0.820 116 Q CB 2.726 31.521 28.738 0.097 0.000 1.347 116 Q HN 0.560 nan 8.270 nan 0.000 0.444 117 H N 2.741 121.891 119.070 0.133 0.000 2.685 117 H HA 0.386 4.941 4.556 -0.000 0.000 0.307 117 H C -1.463 174.015 175.328 0.249 0.000 1.017 117 H CA -0.621 55.498 56.048 0.119 0.000 1.237 117 H CB 0.207 30.077 29.762 0.179 0.000 1.409 117 H HN 0.528 nan 8.280 nan 0.000 0.488 118 L N 5.340 126.826 121.223 0.438 0.000 2.357 118 L HA 0.514 4.854 4.340 -0.000 0.000 0.273 118 L C -0.133 176.937 176.870 0.334 0.000 1.080 118 L CA -0.789 54.215 54.840 0.274 0.000 0.803 118 L CB 1.363 43.527 42.059 0.174 0.000 1.174 118 L HN 0.320 nan 8.230 nan 0.000 0.443 119 V N 0.000 120.032 119.914 0.197 0.000 2.409 119 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 119 V CA 0.000 62.372 62.300 0.120 0.000 1.235 119 V CB 0.000 31.944 31.823 0.201 0.000 1.184 119 V HN 0.000 nan 8.190 nan 0.000 0.556