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 1x1w_1_C DATA FIRST_RESID 2 DATA SEQUENCE QVINTFDGVA DYLQTYHKLP DNYITKSEAQ ALGWVASKGN LADVAPGKSI DATA SEQUENCE GGDIFSNREG KLPGKSGRTW READINYTSG FRNSDRILYS SDWLIYKTTD DATA SEQUENCE HYQTFTKIR 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 175.948 176.000 -0.087 0.000 1.003 2 Q CA 0.000 55.768 55.803 -0.059 0.000 1.022 2 Q CB 0.000 28.701 28.738 -0.061 0.000 1.108 3 V N 4.029 123.881 119.914 -0.104 0.000 2.465 3 V HA 0.342 4.462 4.120 -0.001 0.000 0.279 3 V C 0.153 176.164 176.094 -0.138 0.000 1.045 3 V CA -0.283 61.926 62.300 -0.151 0.000 0.938 3 V CB 1.313 33.036 31.823 -0.167 0.000 0.986 3 V HN 0.285 nan 8.190 nan 0.000 0.467 4 I N 6.533 126.997 120.570 -0.177 0.000 2.313 4 I HA 0.300 4.469 4.170 -0.001 0.000 0.286 4 I C 0.571 176.626 176.117 -0.103 0.000 1.091 4 I CA 0.103 61.333 61.300 -0.117 0.000 1.216 4 I CB 0.435 38.344 38.000 -0.151 0.000 1.434 4 I HN 0.822 nan 8.210 nan 0.000 0.487 5 N N 2.803 121.457 118.700 -0.077 0.000 2.194 5 N HA 0.001 4.741 4.740 -0.001 0.000 0.231 5 N C 0.178 175.650 175.510 -0.064 0.000 1.247 5 N CA -0.308 52.719 53.050 -0.038 0.000 0.884 5 N CB 0.492 38.915 38.487 -0.105 0.000 1.146 5 N HN 0.425 nan 8.380 nan 0.000 0.516 6 T N -2.905 111.616 114.554 -0.054 0.000 2.927 6 T HA 0.440 4.789 4.350 -0.001 0.000 0.281 6 T C 0.989 175.653 174.700 -0.061 0.000 0.998 6 T CA -0.588 61.456 62.100 -0.094 0.000 1.019 6 T CB 0.629 69.495 68.868 -0.003 0.000 1.061 6 T HN -0.156 nan 8.240 nan 0.000 0.518 7 F N 0.597 120.588 119.950 0.069 0.000 2.069 7 F HA 0.000 4.526 4.527 -0.001 0.000 0.298 7 F C 2.437 178.281 175.800 0.073 0.000 1.113 7 F CA 1.714 59.757 58.000 0.071 0.000 1.214 7 F CB -0.726 38.308 39.000 0.056 0.000 0.978 7 F HN 0.631 nan 8.300 nan 0.000 0.474 8 D N -0.362 120.194 120.400 0.259 0.000 2.117 8 D HA -0.089 4.550 4.640 -0.001 0.000 0.197 8 D C 2.480 178.866 176.300 0.144 0.000 0.987 8 D CA 1.443 55.544 54.000 0.168 0.000 0.829 8 D CB -0.730 40.145 40.800 0.125 0.000 0.961 8 D HN 0.207 nan 8.370 nan 0.000 0.460 9 G N 0.129 109.005 108.800 0.126 0.000 2.480 9 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.216 9 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.216 9 G C 1.828 176.823 174.900 0.159 0.000 1.200 9 G CA 1.290 46.463 45.100 0.121 0.000 0.782 9 G HN 0.290 nan 8.290 nan 0.000 0.554 10 V N 1.656 121.652 119.914 0.137 0.000 2.407 10 V HA -0.095 4.025 4.120 -0.001 0.000 0.248 10 V C 3.305 179.501 176.094 0.171 0.000 1.055 10 V CA 1.898 64.282 62.300 0.141 0.000 1.049 10 V CB -0.912 30.972 31.823 0.102 0.000 0.662 10 V HN 0.497 nan 8.190 nan 0.000 0.455 11 A N -0.118 122.809 122.820 0.178 0.000 1.902 11 A HA -0.303 4.016 4.320 -0.001 0.000 0.217 11 A C 2.245 179.925 177.584 0.159 0.000 1.181 11 A CA 2.005 54.148 52.037 0.177 0.000 0.623 11 A CB -0.664 18.443 19.000 0.178 0.000 0.818 11 A HN 0.588 nan 8.150 nan 0.000 0.443 12 D N -2.027 118.466 120.400 0.155 0.000 2.117 12 D HA -0.191 4.449 4.640 -0.001 0.000 0.198 12 D C 1.740 178.134 176.300 0.157 0.000 0.982 12 D CA 1.416 55.492 54.000 0.127 0.000 0.828 12 D CB -0.128 40.740 40.800 0.114 0.000 0.967 12 D HN 0.499 nan 8.370 nan 0.000 0.464 13 Y N 1.387 121.748 120.300 0.103 0.000 2.145 13 Y HA -0.133 4.417 4.550 -0.001 0.000 0.286 13 Y C 2.409 178.389 175.900 0.134 0.000 1.145 13 Y CA 1.256 59.455 58.100 0.164 0.000 1.148 13 Y CB -0.424 38.084 38.460 0.079 0.000 0.981 13 Y HN -0.060 nan 8.280 nan 0.000 0.507 14 L N -0.196 121.195 121.223 0.281 0.000 2.012 14 L HA -0.307 4.033 4.340 -0.001 0.000 0.210 14 L C 2.520 179.376 176.870 -0.023 0.000 1.073 14 L CA 1.775 56.680 54.840 0.109 0.000 0.748 14 L CB -0.629 41.473 42.059 0.072 0.000 0.891 14 L HN 0.284 nan 8.230 nan 0.000 0.431 15 Q N -1.055 118.767 119.800 0.037 0.000 2.224 15 Q HA -0.148 4.191 4.340 -0.001 0.000 0.203 15 Q C 1.990 177.908 176.000 -0.138 0.000 0.970 15 Q CA 1.749 57.551 55.803 -0.001 0.000 0.865 15 Q CB 0.064 28.828 28.738 0.043 0.000 0.922 15 Q HN 0.545 nan 8.270 nan 0.000 0.445 16 T N -1.110 113.320 114.554 -0.206 0.000 2.953 16 T HA -0.015 4.334 4.350 -0.001 0.000 0.247 16 T C 0.887 175.172 174.700 -0.693 0.000 1.029 16 T CA 0.695 62.519 62.100 -0.459 0.000 1.144 16 T CB -0.053 68.516 68.868 -0.498 0.000 0.870 16 T HN 0.281 nan 8.240 nan 0.000 0.446 17 Y N 0.079 120.120 120.300 -0.431 0.000 2.458 17 Y HA 0.323 4.872 4.550 -0.001 0.000 0.256 17 Y C 0.542 176.283 175.900 -0.265 0.000 1.159 17 Y CA -0.543 57.330 58.100 -0.379 0.000 1.261 17 Y CB -0.413 37.773 38.460 -0.456 0.000 1.119 17 Y HN 0.361 nan 8.280 nan 0.000 0.524 18 H N 1.225 120.017 119.070 -0.464 0.000 2.626 18 H HA -0.208 4.348 4.556 -0.001 0.000 0.317 18 H C -0.376 174.781 175.328 -0.285 0.000 1.140 18 H CA 0.781 56.251 56.048 -0.963 0.000 1.134 18 H CB -1.294 27.909 29.762 -0.931 0.000 1.486 18 H HN 0.461 nan 8.280 nan 0.000 0.417 19 K N -1.031 119.412 120.400 0.071 0.000 2.675 19 K HA 0.403 4.722 4.320 -0.001 0.000 0.280 19 K C -1.081 175.654 176.600 0.226 0.000 0.993 19 K CA -1.030 55.386 56.287 0.216 0.000 0.863 19 K CB 1.284 33.925 32.500 0.234 0.000 1.438 19 K HN -0.004 nan 8.250 nan 0.000 0.389 20 L N 1.349 122.622 121.223 0.084 0.000 2.476 20 L HA 0.311 4.651 4.340 -0.001 0.000 0.264 20 L C -1.923 174.871 176.870 -0.125 0.000 1.224 20 L CA -1.732 53.082 54.840 -0.043 0.000 0.821 20 L CB 0.328 42.326 42.059 -0.102 0.000 1.101 20 L HN 0.541 nan 8.230 nan 0.000 0.488 21 P HA -0.023 nan 4.420 nan 0.000 0.271 21 P C -0.258 176.895 177.300 -0.245 0.000 1.244 21 P CA -0.161 62.448 63.100 -0.818 0.000 0.793 21 P CB 0.456 31.743 31.700 -0.689 0.000 0.984 22 D N 0.167 120.423 120.400 -0.241 0.000 2.378 22 D HA -0.106 4.534 4.640 -0.001 0.000 0.227 22 D C 0.770 176.990 176.300 -0.135 0.000 1.012 22 D CA 0.591 54.522 54.000 -0.115 0.000 0.905 22 D CB -0.459 40.289 40.800 -0.087 0.000 0.895 22 D HN 0.263 nan 8.370 nan 0.000 0.532 23 N N -0.498 118.057 118.700 -0.243 0.000 2.251 23 N HA -0.058 4.682 4.740 -0.001 0.000 0.217 23 N C -0.764 174.480 175.510 -0.443 0.000 1.124 23 N CA -0.185 52.666 53.050 -0.333 0.000 0.843 23 N CB -0.066 38.170 38.487 -0.418 0.000 1.024 23 N HN 0.102 nan 8.380 nan 0.000 0.501 24 Y N 1.357 121.601 120.300 -0.093 0.000 2.446 24 Y HA 0.597 5.147 4.550 -0.001 0.000 0.338 24 Y C 0.441 176.311 175.900 -0.051 0.000 1.055 24 Y CA -1.203 56.855 58.100 -0.070 0.000 1.101 24 Y CB 1.699 40.126 38.460 -0.056 0.000 1.221 24 Y HN -0.003 nan 8.280 nan 0.000 0.460 25 I N -0.740 119.906 120.570 0.126 0.000 2.752 25 I HA 0.564 4.733 4.170 -0.001 0.000 0.295 25 I C -0.230 175.903 176.117 0.028 0.000 1.219 25 I CA -1.142 60.187 61.300 0.049 0.000 1.030 25 I CB 2.115 40.107 38.000 -0.013 0.000 1.259 25 I HN 0.583 nan 8.210 nan 0.000 0.423 26 T N 0.927 115.507 114.554 0.043 0.000 2.748 26 T HA 0.267 4.616 4.350 -0.001 0.000 0.304 26 T C 0.838 175.550 174.700 0.019 0.000 1.041 26 T CA -0.243 61.883 62.100 0.044 0.000 1.033 26 T CB 1.100 70.008 68.868 0.067 0.000 0.995 26 T HN 0.823 nan 8.240 nan 0.000 0.536 27 K N 0.564 120.998 120.400 0.056 0.000 2.103 27 K HA -0.114 4.206 4.320 -0.001 0.000 0.207 27 K C 2.788 179.523 176.600 0.225 0.000 1.048 27 K CA 1.610 57.982 56.287 0.141 0.000 0.930 27 K CB -0.342 32.312 32.500 0.257 0.000 0.716 27 K HN 0.781 nan 8.250 nan 0.000 0.444 28 S N 0.978 116.770 115.700 0.153 0.000 2.402 28 S HA -0.136 4.334 4.470 -0.001 0.000 0.229 28 S C 1.843 176.517 174.600 0.123 0.000 1.021 28 S CA 0.932 59.215 58.200 0.138 0.000 0.974 28 S CB -0.127 63.130 63.200 0.096 0.000 0.800 28 S HN 0.282 nan 8.310 nan 0.000 0.484 29 E N 1.683 121.939 120.200 0.092 0.000 2.072 29 E HA 0.057 4.406 4.350 -0.001 0.000 0.190 29 E C 2.447 179.095 176.600 0.081 0.000 0.982 29 E CA 0.935 57.377 56.400 0.070 0.000 0.803 29 E CB -0.394 29.333 29.700 0.045 0.000 0.755 29 E HN 0.676 nan 8.360 nan 0.000 0.453 30 A N 1.279 124.139 122.820 0.066 0.000 1.902 30 A HA -0.237 4.082 4.320 -0.001 0.000 0.217 30 A C 2.173 179.947 177.584 0.318 0.000 1.181 30 A CA 1.314 53.391 52.037 0.067 0.000 0.623 30 A CB -0.462 18.372 19.000 -0.276 0.000 0.818 30 A HN 0.150 nan 8.150 nan 0.000 0.443 31 Q N -0.036 120.018 119.800 0.425 0.000 2.135 31 Q HA -0.165 4.174 4.340 -0.001 0.000 0.204 31 Q C 2.162 178.275 176.000 0.189 0.000 0.981 31 Q CA 1.878 57.892 55.803 0.351 0.000 0.856 31 Q CB -0.456 28.441 28.738 0.265 0.000 0.902 31 Q HN 0.572 nan 8.270 nan 0.000 0.425 32 A N 0.446 123.354 122.820 0.147 0.000 2.067 32 A HA -0.066 4.253 4.320 -0.001 0.000 0.219 32 A C 1.947 179.585 177.584 0.090 0.000 1.158 32 A CA 0.760 52.855 52.037 0.096 0.000 0.661 32 A CB -0.385 18.662 19.000 0.077 0.000 0.801 32 A HN 0.411 nan 8.150 nan 0.000 0.452 33 L N -1.297 119.993 121.223 0.112 0.000 2.612 33 L HA 0.235 4.575 4.340 -0.001 0.000 0.230 33 L C 1.488 178.425 176.870 0.112 0.000 1.140 33 L CA 0.489 55.386 54.840 0.095 0.000 0.896 33 L CB -0.226 41.882 42.059 0.082 0.000 1.065 33 L HN 0.550 nan 8.230 nan 0.000 0.447 34 G N -0.909 107.968 108.800 0.128 0.000 2.141 34 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.231 34 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.231 34 G C -0.197 174.797 174.900 0.157 0.000 0.984 34 G CA -0.334 44.831 45.100 0.109 0.000 0.660 34 G HN 0.351 nan 8.290 nan 0.000 0.525 35 W N 1.091 122.401 121.300 0.016 0.000 2.216 35 W HA 0.539 5.198 4.660 -0.001 0.000 0.326 35 W C -0.265 176.268 176.519 0.023 0.000 1.319 35 W CA -0.487 56.868 57.345 0.017 0.000 1.213 35 W CB 0.990 30.460 29.460 0.017 0.000 1.171 35 W HN 0.350 nan 8.180 nan 0.000 0.557 36 V N 9.054 128.616 119.914 -0.586 0.000 2.419 36 V HA 0.306 4.425 4.120 -0.001 0.000 0.287 36 V C 1.046 176.670 176.094 -0.783 0.000 1.017 36 V CA -0.272 61.641 62.300 -0.645 0.000 0.844 36 V CB 0.302 31.976 31.823 -0.249 0.000 1.011 36 V HN 0.921 nan 8.190 nan 0.000 0.429 37 A N 4.250 126.382 122.820 -1.147 0.000 1.894 37 A HA -0.234 4.086 4.320 -0.001 0.000 0.220 37 A C 2.298 179.890 177.584 0.014 0.000 1.237 37 A CA 2.850 54.588 52.037 -0.498 0.000 0.660 37 A CB -0.760 18.020 19.000 -0.367 0.000 0.835 37 A HN 1.267 nan 8.150 nan 0.000 0.461 38 S N -0.828 114.865 115.700 -0.011 0.000 2.584 38 S HA -0.078 4.391 4.470 -0.001 0.000 0.240 38 S C 1.443 176.219 174.600 0.293 0.000 0.975 38 S CA 1.478 59.772 58.200 0.157 0.000 0.949 38 S CB -0.214 63.011 63.200 0.040 0.000 0.761 38 S HN 0.659 nan 8.310 nan 0.000 0.536 39 K N 0.394 120.875 120.400 0.135 0.000 2.348 39 K HA 0.263 4.583 4.320 -0.001 0.000 0.194 39 K C 1.131 177.636 176.600 -0.158 0.000 1.052 39 K CA 0.378 56.694 56.287 0.048 0.000 1.004 39 K CB -0.073 32.420 32.500 -0.011 0.000 0.873 39 K HN 0.456 nan 8.250 nan 0.000 0.523 40 G N 3.666 112.388 108.800 -0.130 0.000 2.295 40 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.287 40 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.287 40 G C -0.104 174.731 174.900 -0.107 0.000 1.055 40 G CA 0.564 45.457 45.100 -0.345 0.000 0.922 40 G HN 0.510 nan 8.290 nan 0.000 0.503 41 N N -0.461 118.300 118.700 0.103 0.000 2.328 41 N HA 0.182 4.922 4.740 -0.001 0.000 0.247 41 N C 1.597 177.237 175.510 0.216 0.000 1.165 41 N CA 0.002 53.121 53.050 0.114 0.000 0.873 41 N CB 0.518 39.051 38.487 0.076 0.000 1.125 41 N HN 0.385 nan 8.380 nan 0.000 0.513 42 L N 1.699 123.086 121.223 0.274 0.000 1.994 42 L HA 0.007 4.347 4.340 -0.001 0.000 0.208 42 L C 2.404 179.322 176.870 0.080 0.000 1.071 42 L CA 1.997 56.898 54.840 0.102 0.000 0.745 42 L CB -0.883 41.073 42.059 -0.172 0.000 0.892 42 L HN 0.271 nan 8.230 nan 0.000 0.431 43 A N -0.926 121.962 122.820 0.112 0.000 2.024 43 A HA -0.238 4.082 4.320 -0.001 0.000 0.220 43 A C 1.967 179.562 177.584 0.018 0.000 1.164 43 A CA 1.973 54.034 52.037 0.040 0.000 0.643 43 A CB -0.813 18.175 19.000 -0.019 0.000 0.806 43 A HN 0.626 nan 8.150 nan 0.000 0.451 44 D N -0.291 120.130 120.400 0.035 0.000 2.084 44 D HA -0.110 4.530 4.640 -0.001 0.000 0.196 44 D C 2.148 178.469 176.300 0.034 0.000 0.985 44 D CA 2.139 56.155 54.000 0.026 0.000 0.826 44 D CB -0.462 40.356 40.800 0.031 0.000 0.978 44 D HN 0.502 nan 8.370 nan 0.000 0.456 45 V N -1.759 118.191 119.914 0.061 0.000 3.406 45 V HA 0.441 4.561 4.120 -0.001 0.000 0.263 45 V C 0.773 176.890 176.094 0.039 0.000 1.172 45 V CA 0.726 63.062 62.300 0.060 0.000 1.140 45 V CB -0.111 31.773 31.823 0.101 0.000 0.784 45 V HN 0.115 nan 8.190 nan 0.000 0.467 46 A N 0.660 123.494 122.820 0.023 0.000 3.156 46 A HA 0.728 5.048 4.320 -0.001 0.000 0.311 46 A C -2.957 174.617 177.584 -0.017 0.000 1.129 46 A CA -1.177 50.857 52.037 -0.005 0.000 0.809 46 A CB 0.315 19.299 19.000 -0.027 0.000 1.257 46 A HN 0.342 nan 8.150 nan 0.000 0.491 47 P HA 0.252 nan 4.420 nan 0.000 0.265 47 P C 1.254 178.521 177.300 -0.054 0.000 1.187 47 P CA 2.093 65.172 63.100 -0.035 0.000 0.766 47 P CB 0.734 32.414 31.700 -0.033 0.000 0.820 48 G N 0.915 109.672 108.800 -0.071 0.000 2.187 48 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.261 48 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.261 48 G C 0.160 174.988 174.900 -0.119 0.000 1.000 48 G CA 0.184 45.224 45.100 -0.099 0.000 0.718 48 G HN 0.465 nan 8.290 nan 0.000 0.519 49 K N -0.035 120.315 120.400 -0.085 0.000 2.123 49 K HA 0.783 5.103 4.320 -0.001 0.000 0.248 49 K C -0.161 176.395 176.600 -0.073 0.000 0.969 49 K CA -0.465 55.754 56.287 -0.113 0.000 0.882 49 K CB 1.860 34.305 32.500 -0.093 0.000 1.080 49 K HN 0.111 nan 8.250 nan 0.000 0.441 50 S N 0.655 116.260 115.700 -0.158 0.000 2.546 50 S HA 0.473 4.943 4.470 -0.001 0.000 0.274 50 S C -0.144 174.443 174.600 -0.022 0.000 1.121 50 S CA -0.757 57.389 58.200 -0.090 0.000 0.887 50 S CB 1.345 64.464 63.200 -0.135 0.000 1.094 50 S HN 0.398 nan 8.310 nan 0.000 0.474 51 I N 2.580 123.058 120.570 -0.153 0.000 2.533 51 I HA 0.488 4.658 4.170 -0.001 0.000 0.284 51 I C 0.882 177.050 176.117 0.085 0.000 1.109 51 I CA 0.698 61.916 61.300 -0.136 0.000 1.412 51 I CB 0.505 38.327 38.000 -0.297 0.000 1.396 51 I HN 0.781 nan 8.210 nan 0.000 0.543 52 G N 2.846 111.702 108.800 0.093 0.000 2.442 52 G HA2 0.477 4.436 3.960 -0.001 0.000 0.296 52 G HA3 0.477 4.436 3.960 -0.001 0.000 0.296 52 G C -0.048 174.882 174.900 0.050 0.000 1.564 52 G CA 0.035 45.151 45.100 0.026 0.000 0.828 52 G HN 0.896 nan 8.290 nan 0.000 0.571 53 G N -0.001 108.846 108.800 0.079 0.000 2.253 53 G HA2 -0.184 3.775 3.960 -0.001 0.000 0.209 53 G HA3 -0.184 3.775 3.960 -0.001 0.000 0.209 53 G C 0.030 174.994 174.900 0.106 0.000 0.997 53 G CA 0.384 45.573 45.100 0.148 0.000 0.640 53 G HN 0.848 nan 8.290 nan 0.000 0.496 54 D N 0.915 121.366 120.400 0.085 0.000 2.368 54 D HA 0.360 4.999 4.640 -0.001 0.000 0.240 54 D C 0.963 177.303 176.300 0.065 0.000 1.169 54 D CA 0.055 54.102 54.000 0.078 0.000 0.906 54 D CB 0.895 41.751 40.800 0.094 0.000 1.187 54 D HN 0.161 nan 8.370 nan 0.000 0.435 55 I N 0.947 121.550 120.570 0.054 0.000 2.752 55 I HA -0.042 4.127 4.170 -0.001 0.000 0.287 55 I C 0.227 176.413 176.117 0.115 0.000 1.188 55 I CA 0.344 61.672 61.300 0.047 0.000 1.427 55 I CB -0.058 37.950 38.000 0.013 0.000 1.365 55 I HN 0.162 nan 8.210 nan 0.000 0.585 56 F N 4.753 124.678 119.950 -0.042 0.000 2.403 56 F HA 0.344 4.870 4.527 -0.001 0.000 0.355 56 F C 1.082 176.850 175.800 -0.054 0.000 1.119 56 F CA -0.303 57.666 58.000 -0.051 0.000 1.007 56 F CB 1.300 40.272 39.000 -0.047 0.000 1.194 56 F HN 0.487 nan 8.300 nan 0.000 0.443 57 S N 3.533 118.887 115.700 -0.576 0.000 2.561 57 S HA -0.110 4.359 4.470 -0.001 0.000 0.225 57 S C 0.594 174.834 174.600 -0.600 0.000 0.977 57 S CA 0.577 58.503 58.200 -0.456 0.000 0.926 57 S CB -0.736 62.259 63.200 -0.342 0.000 0.769 57 S HN 0.769 nan 8.310 nan 0.000 0.533 58 N N 1.525 119.506 118.700 -1.198 0.000 2.688 58 N HA -0.204 4.535 4.740 -0.001 0.000 0.258 58 N C 0.628 175.849 175.510 -0.482 0.000 1.016 58 N CA 0.292 52.846 53.050 -0.827 0.000 0.747 58 N CB -0.933 37.284 38.487 -0.451 0.000 0.895 58 N HN 0.463 nan 8.380 nan 0.000 0.543 59 R N 0.150 120.352 120.500 -0.497 0.000 2.105 59 R HA -0.151 4.188 4.340 -0.001 0.000 0.239 59 R C 1.211 177.403 176.300 -0.180 0.000 1.135 59 R CA 1.647 57.573 56.100 -0.290 0.000 0.967 59 R CB -0.090 30.044 30.300 -0.276 0.000 0.861 59 R HN 0.368 nan 8.270 nan 0.000 0.442 60 E N -0.593 119.523 120.200 -0.139 0.000 2.489 60 E HA 0.075 4.424 4.350 -0.001 0.000 0.193 60 E C 0.568 177.121 176.600 -0.078 0.000 1.057 60 E CA 0.474 56.832 56.400 -0.069 0.000 0.866 60 E CB 0.495 30.195 29.700 -0.001 0.000 0.916 60 E HN 0.466 nan 8.360 nan 0.000 0.500 61 G N 1.280 109.999 108.800 -0.134 0.000 2.283 61 G HA2 -0.412 3.548 3.960 -0.001 0.000 0.280 61 G HA3 -0.412 3.548 3.960 -0.001 0.000 0.280 61 G C 0.853 175.668 174.900 -0.142 0.000 1.029 61 G CA 0.928 45.943 45.100 -0.141 0.000 0.840 61 G HN 0.339 nan 8.290 nan 0.000 0.505 62 K N -1.117 119.192 120.400 -0.151 0.000 2.288 62 K HA 0.201 4.521 4.320 -0.001 0.000 0.201 62 K C 1.375 177.767 176.600 -0.346 0.000 1.048 62 K CA 0.370 56.577 56.287 -0.133 0.000 0.956 62 K CB 0.126 32.684 32.500 0.096 0.000 0.746 62 K HN 0.470 nan 8.250 nan 0.000 0.461 63 L N 2.785 123.645 121.223 -0.604 0.000 2.375 63 L HA 0.221 4.560 4.340 -0.001 0.000 0.271 63 L C -2.087 174.546 176.870 -0.395 0.000 1.107 63 L CA -2.367 51.952 54.840 -0.870 0.000 0.806 63 L CB 0.512 41.581 42.059 -1.649 0.000 1.146 63 L HN -0.063 nan 8.230 nan 0.000 0.447 64 P HA 0.071 nan 4.420 nan 0.000 0.267 64 P C -0.350 177.085 177.300 0.226 0.000 1.209 64 P CA -0.076 63.054 63.100 0.050 0.000 0.763 64 P CB 0.793 32.559 31.700 0.109 0.000 0.816 65 G N 2.564 111.440 108.800 0.127 0.000 2.434 65 G HA2 0.604 4.563 3.960 -0.001 0.000 0.330 65 G HA3 0.604 4.563 3.960 -0.001 0.000 0.330 65 G C -1.035 173.899 174.900 0.057 0.000 1.155 65 G CA -0.520 44.660 45.100 0.134 0.000 0.917 65 G HN 0.571 nan 8.290 nan 0.000 0.493 66 K N -0.039 120.370 120.400 0.016 0.000 2.568 66 K HA 0.405 4.725 4.320 -0.001 0.000 0.273 66 K C -0.502 176.074 176.600 -0.041 0.000 0.951 66 K CA -0.634 55.641 56.287 -0.019 0.000 0.854 66 K CB 1.763 34.240 32.500 -0.038 0.000 1.424 66 K HN 0.469 nan 8.250 nan 0.000 0.427 67 S N 0.803 116.480 115.700 -0.037 0.000 2.525 67 S HA 0.265 4.734 4.470 -0.001 0.000 0.285 67 S C 0.989 175.552 174.600 -0.061 0.000 1.283 67 S CA 1.315 59.490 58.200 -0.041 0.000 1.072 67 S CB 0.502 63.684 63.200 -0.031 0.000 0.867 67 S HN 0.917 nan 8.310 nan 0.000 0.492 68 G N 3.122 111.881 108.800 -0.068 0.000 2.205 68 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.261 68 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.261 68 G C 0.172 174.991 174.900 -0.135 0.000 0.980 68 G CA 0.326 45.375 45.100 -0.085 0.000 0.632 68 G HN 0.728 nan 8.290 nan 0.000 0.533 69 R N 1.572 121.979 120.500 -0.156 0.000 2.267 69 R HA 0.517 4.857 4.340 -0.001 0.000 0.319 69 R C 0.353 176.487 176.300 -0.277 0.000 1.067 69 R CA 0.610 56.549 56.100 -0.268 0.000 0.936 69 R CB 0.327 30.458 30.300 -0.282 0.000 1.006 69 R HN 0.368 nan 8.270 nan 0.000 0.452 70 T N 0.780 115.119 114.554 -0.358 0.000 2.908 70 T HA 0.511 4.861 4.350 -0.001 0.000 0.290 70 T C -0.788 173.672 174.700 -0.400 0.000 1.034 70 T CA -0.796 61.153 62.100 -0.253 0.000 1.010 70 T CB 1.050 69.819 68.868 -0.165 0.000 1.068 70 T HN 0.567 nan 8.240 nan 0.000 0.481 71 W N 0.637 121.844 121.300 -0.154 0.000 2.639 71 W HA 0.759 5.419 4.660 -0.001 0.000 0.347 71 W C 0.572 176.963 176.519 -0.212 0.000 1.067 71 W CA -0.990 56.248 57.345 -0.178 0.000 1.218 71 W CB 1.851 31.293 29.460 -0.030 0.000 1.393 71 W HN 0.586 nan 8.180 nan 0.000 0.557 72 R N 1.043 121.417 120.500 -0.209 0.000 2.867 72 R HA 0.512 4.852 4.340 -0.001 0.000 0.268 72 R C -0.883 175.159 176.300 -0.429 0.000 1.014 72 R CA -1.099 54.768 56.100 -0.389 0.000 0.946 72 R CB 2.724 32.600 30.300 -0.706 0.000 1.208 72 R HN 0.653 nan 8.270 nan 0.000 0.477 73 E N 0.334 120.441 120.200 -0.155 0.000 2.393 73 E HA 0.808 5.157 4.350 -0.001 0.000 0.273 73 E C -1.749 174.898 176.600 0.077 0.000 0.918 73 E CA -1.220 55.161 56.400 -0.031 0.000 0.773 73 E CB 2.296 31.974 29.700 -0.038 0.000 1.275 73 E HN 0.565 nan 8.360 nan 0.000 0.451 74 A N 1.649 124.509 122.820 0.067 0.000 2.574 74 A HA 0.501 4.821 4.320 -0.001 0.000 0.297 74 A C -1.601 175.980 177.584 -0.006 0.000 1.062 74 A CA -0.919 51.080 52.037 -0.063 0.000 0.686 74 A CB 1.564 20.323 19.000 -0.402 0.000 1.285 74 A HN 0.625 nan 8.150 nan 0.000 0.403 75 D N 0.912 121.346 120.400 0.056 0.000 2.341 75 D HA 0.508 5.147 4.640 -0.001 0.000 0.245 75 D C -0.116 176.247 176.300 0.105 0.000 1.106 75 D CA 0.472 54.521 54.000 0.082 0.000 0.905 75 D CB 0.718 41.552 40.800 0.058 0.000 1.202 75 D HN 0.295 nan 8.370 nan 0.000 0.426 76 I N 2.299 122.855 120.570 -0.022 0.000 2.569 76 I HA 0.203 4.373 4.170 -0.001 0.000 0.296 76 I C 0.316 176.343 176.117 -0.150 0.000 1.028 76 I CA -0.554 60.629 61.300 -0.196 0.000 1.082 76 I CB 1.638 39.204 38.000 -0.723 0.000 1.264 76 I HN 0.384 nan 8.210 nan 0.000 0.429 77 N N 2.629 121.243 118.700 -0.143 0.000 2.782 77 N HA -0.283 4.456 4.740 -0.001 0.000 0.251 77 N C -0.529 174.985 175.510 0.007 0.000 1.101 77 N CA 0.752 53.754 53.050 -0.080 0.000 0.764 77 N CB -1.621 36.817 38.487 -0.081 0.000 1.122 77 N HN 0.630 nan 8.380 nan 0.000 0.561 78 Y N 1.177 121.433 120.300 -0.074 0.000 2.299 78 Y HA 0.471 5.021 4.550 -0.001 0.000 0.326 78 Y C 1.811 177.665 175.900 -0.076 0.000 1.164 78 Y CA 1.049 59.115 58.100 -0.056 0.000 1.234 78 Y CB 0.879 39.314 38.460 -0.042 0.000 1.219 78 Y HN 0.181 nan 8.280 nan 0.000 0.497 79 T N -0.798 113.133 114.554 -1.039 0.000 3.388 79 T HA 0.343 4.692 4.350 -0.001 0.000 0.254 79 T C 0.036 174.144 174.700 -0.987 0.000 1.002 79 T CA 0.434 62.078 62.100 -0.759 0.000 1.164 79 T CB -0.400 68.236 68.868 -0.386 0.000 1.184 79 T HN 0.697 nan 8.240 nan 0.000 0.399 80 S N -0.468 114.695 115.700 -0.895 0.000 2.596 80 S HA 0.718 5.188 4.470 -0.001 0.000 0.270 80 S C 0.589 175.076 174.600 -0.187 0.000 1.155 80 S CA 0.064 57.988 58.200 -0.460 0.000 0.827 80 S CB 1.253 64.314 63.200 -0.231 0.000 1.130 80 S HN 1.818 nan 8.310 nan 0.000 0.467 81 G N 0.909 109.694 108.800 -0.026 0.000 2.514 81 G HA2 -0.137 3.822 3.960 -0.001 0.000 0.265 81 G HA3 -0.137 3.822 3.960 -0.001 0.000 0.265 81 G C -0.614 174.294 174.900 0.013 0.000 1.150 81 G CA 0.083 45.121 45.100 -0.104 0.000 0.959 81 G HN 1.060 nan 8.290 nan 0.000 0.556 82 F N 2.345 122.439 119.950 0.240 0.000 2.371 82 F HA 0.659 5.186 4.527 -0.001 0.000 0.329 82 F C 1.606 177.576 175.800 0.283 0.000 1.107 82 F CA -0.381 57.756 58.000 0.229 0.000 1.137 82 F CB 0.828 39.908 39.000 0.133 0.000 1.214 82 F HN 0.456 nan 8.300 nan 0.000 0.536 83 R N 1.211 121.940 120.500 0.382 0.000 2.679 83 R HA 0.191 4.531 4.340 -0.001 0.000 0.269 83 R C -0.062 176.350 176.300 0.187 0.000 1.076 83 R CA -0.515 55.701 56.100 0.193 0.000 1.160 83 R CB 0.290 30.629 30.300 0.065 0.000 1.054 83 R HN 0.743 nan 8.270 nan 0.000 0.507 84 N N -1.211 117.578 118.700 0.148 0.000 2.717 84 N HA 0.071 4.810 4.740 -0.001 0.000 0.314 84 N C -0.001 175.508 175.510 -0.001 0.000 1.324 84 N CA -0.680 52.416 53.050 0.076 0.000 0.902 84 N CB 0.368 38.911 38.487 0.093 0.000 1.126 84 N HN 0.444 nan 8.380 nan 0.000 0.579 85 S N -2.910 112.775 115.700 -0.024 0.000 2.572 85 S HA 0.231 4.700 4.470 -0.001 0.000 0.228 85 S C -0.820 173.768 174.600 -0.021 0.000 0.963 85 S CA -0.615 57.555 58.200 -0.050 0.000 0.939 85 S CB -0.623 62.538 63.200 -0.064 0.000 0.804 85 S HN 0.451 nan 8.310 nan 0.000 0.480 86 D N 2.670 123.082 120.400 0.020 0.000 2.280 86 D HA 0.484 5.124 4.640 -0.001 0.000 0.236 86 D C -0.029 176.291 176.300 0.033 0.000 1.082 86 D CA -0.206 53.841 54.000 0.079 0.000 0.834 86 D CB 1.022 41.876 40.800 0.090 0.000 1.100 86 D HN 0.179 nan 8.370 nan 0.000 0.486 87 R N 1.688 122.238 120.500 0.083 0.000 2.725 87 R HA 0.507 4.846 4.340 -0.001 0.000 0.277 87 R C -0.738 175.710 176.300 0.246 0.000 0.987 87 R CA -0.895 55.244 56.100 0.064 0.000 0.901 87 R CB 2.511 32.748 30.300 -0.105 0.000 1.207 87 R HN 0.387 nan 8.270 nan 0.000 0.463 88 I N 3.246 123.941 120.570 0.209 0.000 2.441 88 I HA 0.393 4.562 4.170 -0.001 0.000 0.295 88 I C -1.191 175.074 176.117 0.247 0.000 0.994 88 I CA -1.046 60.438 61.300 0.308 0.000 1.144 88 I CB 1.550 39.716 38.000 0.277 0.000 1.314 88 I HN 0.338 nan 8.210 nan 0.000 0.445 89 L N 8.830 130.221 121.223 0.280 0.000 2.362 89 L HA 0.458 4.797 4.340 -0.001 0.000 0.275 89 L C -1.035 176.145 176.870 0.517 0.000 0.998 89 L CA -0.701 54.258 54.840 0.199 0.000 0.820 89 L CB 1.248 43.234 42.059 -0.122 0.000 1.270 89 L HN 0.534 nan 8.230 nan 0.000 0.415 90 Y N 0.180 120.716 120.300 0.394 0.000 2.457 90 Y HA 0.717 5.267 4.550 -0.001 0.000 0.343 90 Y C 0.050 175.967 175.900 0.029 0.000 0.994 90 Y CA -1.288 56.997 58.100 0.309 0.000 1.031 90 Y CB 1.276 39.873 38.460 0.229 0.000 1.246 90 Y HN 0.577 nan 8.280 nan 0.000 0.449 91 S N 0.630 116.047 115.700 -0.472 0.000 2.730 91 S HA 0.335 4.805 4.470 -0.001 0.000 0.284 91 S C 0.953 174.979 174.600 -0.956 0.000 1.153 91 S CA -0.122 57.422 58.200 -1.093 0.000 0.995 91 S CB 1.118 63.175 63.200 -1.905 0.000 1.058 91 S HN 1.054 nan 8.310 nan 0.000 0.552 92 S N 0.021 115.195 115.700 -0.877 0.000 2.447 92 S HA -0.113 4.356 4.470 -0.001 0.000 0.233 92 S C 0.685 174.709 174.600 -0.960 0.000 1.006 92 S CA 0.945 58.643 58.200 -0.836 0.000 0.957 92 S CB -0.811 62.094 63.200 -0.490 0.000 0.773 92 S HN 0.882 nan 8.310 nan 0.000 0.507 93 D N -0.756 119.188 120.400 -0.760 0.000 2.525 93 D HA 0.087 4.726 4.640 -0.001 0.000 0.229 93 D C -0.522 175.580 176.300 -0.330 0.000 1.202 93 D CA -0.863 52.857 54.000 -0.466 0.000 0.828 93 D CB -1.473 39.182 40.800 -0.243 0.000 1.008 93 D HN 0.572 nan 8.370 nan 0.000 0.493 94 W N 0.372 121.565 121.300 -0.178 0.000 5.770 94 W HA -0.239 4.421 4.660 -0.001 0.000 0.389 94 W C -0.428 176.090 176.519 -0.001 0.000 1.469 94 W CA -0.305 56.981 57.345 -0.100 0.000 0.975 94 W CB -2.266 27.091 29.460 -0.172 0.000 2.622 94 W HN 0.114 nan 8.180 nan 0.000 1.500 95 L N 1.146 122.400 121.223 0.052 0.000 2.350 95 L HA 0.549 4.888 4.340 -0.001 0.000 0.275 95 L C 0.847 177.955 176.870 0.395 0.000 1.099 95 L CA -0.691 54.281 54.840 0.220 0.000 0.808 95 L CB 0.573 42.802 42.059 0.283 0.000 1.149 95 L HN -0.045 nan 8.230 nan 0.000 0.442 96 I N 2.507 123.293 120.570 0.361 0.000 2.447 96 I HA 0.361 4.530 4.170 -0.001 0.000 0.287 96 I C -1.017 175.241 176.117 0.234 0.000 1.023 96 I CA -0.515 61.023 61.300 0.397 0.000 1.083 96 I CB 1.630 39.807 38.000 0.294 0.000 1.245 96 I HN 0.391 nan 8.210 nan 0.000 0.434 97 Y N 4.770 125.230 120.300 0.265 0.000 2.659 97 Y HA 0.637 5.187 4.550 -0.001 0.000 0.333 97 Y C -0.209 175.792 175.900 0.168 0.000 1.064 97 Y CA -0.833 57.362 58.100 0.159 0.000 1.141 97 Y CB 2.063 40.552 38.460 0.048 0.000 1.316 97 Y HN 0.435 nan 8.280 nan 0.000 0.509 98 K N -0.785 119.787 120.400 0.286 0.000 2.512 98 K HA 0.778 5.097 4.320 -0.001 0.000 0.263 98 K C -1.614 175.039 176.600 0.089 0.000 0.966 98 K CA -0.885 55.497 56.287 0.158 0.000 0.851 98 K CB 2.432 34.781 32.500 -0.251 0.000 1.395 98 K HN 0.563 nan 8.250 nan 0.000 0.440 99 T N -0.066 114.497 114.554 0.014 0.000 2.933 99 T HA 0.362 4.711 4.350 -0.001 0.000 0.305 99 T C -0.126 174.524 174.700 -0.083 0.000 1.092 99 T CA -0.199 61.778 62.100 -0.206 0.000 1.008 99 T CB 1.605 70.138 68.868 -0.557 0.000 1.102 99 T HN 0.799 nan 8.240 nan 0.000 0.469 100 T N -0.426 114.065 114.554 -0.104 0.000 3.043 100 T HA 0.225 4.574 4.350 -0.001 0.000 0.272 100 T C 0.238 174.914 174.700 -0.039 0.000 0.990 100 T CA 0.103 62.204 62.100 0.002 0.000 0.897 100 T CB -0.045 68.836 68.868 0.022 0.000 1.111 100 T HN 0.623 nan 8.240 nan 0.000 0.529 101 D N 0.498 120.838 120.400 -0.101 0.000 2.894 101 D HA 0.120 4.760 4.640 -0.001 0.000 0.273 101 D C 0.180 176.472 176.300 -0.015 0.000 1.328 101 D CA -0.745 53.220 54.000 -0.058 0.000 0.845 101 D CB -1.338 39.421 40.800 -0.068 0.000 1.072 101 D HN 0.564 nan 8.370 nan 0.000 0.484 102 H N 0.767 119.709 119.070 -0.213 0.000 2.677 102 H HA -0.298 4.257 4.556 -0.001 0.000 0.321 102 H C -0.528 174.752 175.328 -0.080 0.000 1.171 102 H CA 0.580 56.495 56.048 -0.223 0.000 1.139 102 H CB -1.283 28.474 29.762 -0.007 0.000 1.515 102 H HN 0.468 nan 8.280 nan 0.000 0.423 103 Y N -2.742 117.428 120.300 -0.217 0.000 4.668 103 Y HA -0.400 4.149 4.550 -0.001 0.000 0.234 103 Y C 1.682 177.361 175.900 -0.368 0.000 1.056 103 Y CA 1.296 59.173 58.100 -0.372 0.000 2.025 103 Y CB -1.984 36.478 38.460 0.002 0.000 1.613 103 Y HN 0.533 nan 8.280 nan 0.000 0.653 104 Q N 0.280 119.963 119.800 -0.194 0.000 2.096 104 Q HA 0.001 4.341 4.340 -0.001 0.000 0.197 104 Q C 1.011 176.907 176.000 -0.174 0.000 0.964 104 Q CA 1.588 57.325 55.803 -0.109 0.000 0.838 104 Q CB 0.318 29.022 28.738 -0.056 0.000 0.906 104 Q HN 0.593 nan 8.270 nan 0.000 0.444 105 T N -2.246 112.099 114.554 -0.349 0.000 2.916 105 T HA 0.619 4.969 4.350 -0.001 0.000 0.305 105 T C -0.980 173.438 174.700 -0.470 0.000 1.119 105 T CA -0.808 61.141 62.100 -0.253 0.000 1.008 105 T CB 1.198 70.003 68.868 -0.104 0.000 1.129 105 T HN -0.046 nan 8.240 nan 0.000 0.480 106 F N 1.315 121.273 119.950 0.013 0.000 2.540 106 F HA 0.689 5.215 4.527 -0.001 0.000 0.317 106 F C 0.629 176.514 175.800 0.141 0.000 1.104 106 F CA -0.665 57.364 58.000 0.049 0.000 0.913 106 F CB 2.716 41.708 39.000 -0.013 0.000 1.170 106 F HN 0.890 nan 8.300 nan 0.000 0.450 107 T N -0.560 114.179 114.554 0.308 0.000 2.861 107 T HA 0.392 4.741 4.350 -0.001 0.000 0.287 107 T C -0.813 173.884 174.700 -0.005 0.000 1.003 107 T CA -1.130 61.069 62.100 0.165 0.000 0.977 107 T CB 1.797 70.669 68.868 0.007 0.000 0.996 107 T HN 0.639 nan 8.240 nan 0.000 0.448 108 K N 2.710 122.937 120.400 -0.289 0.000 2.368 108 K HA 0.305 4.624 4.320 -0.001 0.000 0.282 108 K C 0.715 177.112 176.600 -0.338 0.000 1.035 108 K CA -0.437 55.379 56.287 -0.786 0.000 0.973 108 K CB 0.223 32.311 32.500 -0.687 0.000 0.957 108 K HN 0.805 nan 8.250 nan 0.000 0.474 109 I N 0.220 120.629 120.570 -0.269 0.000 4.327 109 I HA 0.309 4.478 4.170 -0.001 0.000 0.331 109 I C -0.008 176.084 176.117 -0.042 0.000 1.348 109 I CA -0.657 60.581 61.300 -0.103 0.000 1.152 109 I CB 0.404 38.381 38.000 -0.038 0.000 1.151 109 I HN 0.344 nan 8.210 nan 0.000 0.410 110 R N 0.000 120.468 120.500 -0.053 0.000 2.786 110 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 110 R CA 0.000 56.113 56.100 0.022 0.000 0.921 110 R CB 0.000 30.355 30.300 0.092 0.000 0.687 110 R HN 0.000 nan 8.270 nan 0.000 0.535