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 2oyf_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLLEFGKMIL EETGXKLAIP SYSSYGcYcG WGGKGTPKDA TDRccFVHDc DATA SEQUENCE cYGNLPXXDX cXXXXXNPKS DRYKYKRVNG AIVcEKXGTS cENRIcEcDK DATA SEQUENCE AAAIcFRQNL NTYSKKYMLY PDXFLcKGEL KXc 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.703 174.600 0.172 0.000 1.055 1 S CA 0.000 58.232 58.200 0.054 0.000 1.107 1 S CB 0.000 63.195 63.200 -0.008 0.000 0.593 2 L N 1.289 122.634 121.223 0.202 0.000 2.042 2 L HA 0.076 4.416 4.340 -0.000 0.000 0.210 2 L C 2.240 179.263 176.870 0.255 0.000 1.076 2 L CA 1.742 56.762 54.840 0.300 0.000 0.749 2 L CB -0.581 41.624 42.059 0.244 0.000 0.893 2 L HN 0.806 nan 8.230 nan 0.000 0.432 3 L N -0.949 120.366 121.223 0.154 0.000 2.083 3 L HA -0.218 4.122 4.340 -0.000 0.000 0.209 3 L C 2.481 179.420 176.870 0.115 0.000 1.083 3 L CA 1.454 56.361 54.840 0.111 0.000 0.752 3 L CB -0.528 41.572 42.059 0.068 0.000 0.899 3 L HN 0.353 nan 8.230 nan 0.000 0.433 4 E N -0.522 119.737 120.200 0.099 0.000 2.072 4 E HA -0.235 4.115 4.350 -0.000 0.000 0.191 4 E C 2.003 178.759 176.600 0.261 0.000 0.985 4 E CA 1.047 57.509 56.400 0.103 0.000 0.801 4 E CB -0.144 29.472 29.700 -0.140 0.000 0.750 4 E HN 0.294 nan 8.360 nan 0.000 0.452 5 F N 1.495 121.533 119.950 0.146 0.000 2.126 5 F HA -0.105 4.422 4.527 -0.000 0.000 0.299 5 F C 2.136 178.001 175.800 0.109 0.000 1.096 5 F CA 1.761 59.860 58.000 0.164 0.000 1.255 5 F CB -0.873 38.256 39.000 0.215 0.000 0.997 5 F HN -0.039 nan 8.300 nan 0.000 0.479 6 G N -0.121 108.714 108.800 0.058 0.000 2.418 6 G HA2 -0.334 3.625 3.960 -0.000 0.000 0.217 6 G HA3 -0.334 3.625 3.960 -0.000 0.000 0.217 6 G C 1.792 176.678 174.900 -0.023 0.000 1.158 6 G CA 0.905 45.965 45.100 -0.067 0.000 0.771 6 G HN 0.437 nan 8.290 nan 0.000 0.545 7 K N -0.313 120.123 120.400 0.059 0.000 2.057 7 K HA 0.062 4.382 4.320 -0.000 0.000 0.206 7 K C 2.416 179.077 176.600 0.102 0.000 1.050 7 K CA 1.109 57.446 56.287 0.082 0.000 0.935 7 K CB -0.252 32.318 32.500 0.117 0.000 0.715 7 K HN 0.322 nan 8.250 nan 0.000 0.439 8 M N 0.795 120.475 119.600 0.134 0.000 2.117 8 M HA -0.154 4.326 4.480 -0.000 0.000 0.262 8 M C 1.842 178.143 176.300 0.002 0.000 1.065 8 M CA 1.525 56.885 55.300 0.100 0.000 1.114 8 M CB -0.068 32.572 32.600 0.066 0.000 1.361 8 M HN 0.203 nan 8.290 nan 0.000 0.408 9 I N 0.113 120.620 120.570 -0.105 0.000 2.179 9 I HA -0.316 3.853 4.170 -0.000 0.000 0.242 9 I C 2.302 178.373 176.117 -0.076 0.000 1.088 9 I CA 0.899 62.098 61.300 -0.168 0.000 1.357 9 I CB -0.495 37.279 38.000 -0.377 0.000 1.051 9 I HN 0.357 nan 8.210 nan 0.000 0.409 10 L N 0.943 122.142 121.223 -0.041 0.000 2.046 10 L HA -0.214 4.125 4.340 -0.000 0.000 0.208 10 L C 2.345 179.220 176.870 0.010 0.000 1.077 10 L CA 1.896 56.731 54.840 -0.008 0.000 0.747 10 L CB -0.676 41.385 42.059 0.003 0.000 0.896 10 L HN 0.199 nan 8.230 nan 0.000 0.432 11 E N -0.733 119.486 120.200 0.032 0.000 2.085 11 E HA -0.294 4.056 4.350 -0.000 0.000 0.194 11 E C 2.075 178.697 176.600 0.035 0.000 0.994 11 E CA 1.542 57.971 56.400 0.049 0.000 0.801 11 E CB -0.042 29.715 29.700 0.096 0.000 0.743 11 E HN 0.523 nan 8.360 nan 0.000 0.453 12 E N -0.414 119.801 120.200 0.025 0.000 2.076 12 E HA -0.104 4.246 4.350 -0.000 0.000 0.190 12 E C 2.038 178.647 176.600 0.015 0.000 0.979 12 E CA 1.801 58.213 56.400 0.019 0.000 0.807 12 E CB 0.144 29.849 29.700 0.010 0.000 0.761 12 E HN 0.316 nan 8.360 nan 0.000 0.454 13 T N -3.595 110.963 114.554 0.006 0.000 2.990 13 T HA 0.428 4.778 4.350 -0.000 0.000 0.249 13 T C 1.006 175.698 174.700 -0.013 0.000 1.039 13 T CA 0.364 62.467 62.100 0.006 0.000 1.036 13 T CB 0.260 69.142 68.868 0.024 0.000 0.994 13 T HN 0.338 nan 8.240 nan 0.000 0.489 17 L N 2.406 123.611 121.223 -0.029 0.000 2.410 17 L HA 0.112 4.451 4.340 -0.000 0.000 0.273 17 L C 1.629 178.513 176.870 0.024 0.000 1.152 17 L CA 0.119 54.956 54.840 -0.005 0.000 0.855 17 L CB 0.875 42.929 42.059 -0.009 0.000 1.129 17 L HN 0.982 nan 8.230 nan 0.000 0.463 18 A N 5.375 128.212 122.820 0.028 0.000 1.883 18 A HA -0.068 4.252 4.320 -0.000 0.000 0.217 18 A C 1.002 178.627 177.584 0.069 0.000 1.186 18 A CA 1.188 53.253 52.037 0.047 0.000 0.624 18 A CB -0.414 18.556 19.000 -0.051 0.000 0.822 18 A HN 0.621 nan 8.150 nan 0.000 0.444 19 I N 0.528 121.127 120.570 0.048 0.000 2.312 19 I HA 0.230 4.400 4.170 -0.000 0.000 0.290 19 I C -1.695 174.437 176.117 0.025 0.000 1.008 19 I CA -1.629 59.700 61.300 0.049 0.000 1.226 19 I CB 1.945 39.978 38.000 0.054 0.000 1.371 19 I HN 0.141 nan 8.210 nan 0.000 0.468 20 P HA 0.161 nan 4.420 nan 0.000 0.275 20 P C 0.904 178.216 177.300 0.020 0.000 1.310 20 P CA 0.134 63.251 63.100 0.029 0.000 0.904 20 P CB 0.697 32.411 31.700 0.024 0.000 1.381 21 S N -0.584 115.087 115.700 -0.048 0.000 2.402 21 S HA -0.056 4.414 4.470 -0.000 0.000 0.229 21 S C 0.705 175.100 174.600 -0.342 0.000 1.021 21 S CA 1.075 59.155 58.200 -0.200 0.000 0.974 21 S CB -0.555 62.367 63.200 -0.464 0.000 0.800 21 S HN 0.282 nan 8.310 nan 0.000 0.484 22 Y N 0.004 120.285 120.300 -0.032 0.000 2.675 22 Y HA 0.250 4.799 4.550 -0.002 0.000 0.248 22 Y C 1.892 177.820 175.900 0.047 0.000 1.161 22 Y CA -0.257 57.780 58.100 -0.105 0.000 1.203 22 Y CB 0.167 38.365 38.460 -0.437 0.000 1.262 22 Y HN 0.235 nan 8.280 nan 0.000 0.544 23 S N -1.204 114.613 115.700 0.195 0.000 2.503 23 S HA 0.011 4.481 4.470 -0.000 0.000 0.217 23 S C 1.163 175.886 174.600 0.205 0.000 0.999 23 S CA 0.583 58.903 58.200 0.200 0.000 0.914 23 S CB -0.116 63.170 63.200 0.144 0.000 0.782 23 S HN 0.223 nan 8.310 nan 0.000 0.520 24 S N -0.628 115.191 115.700 0.198 0.000 3.093 24 S HA 0.324 4.794 4.470 -0.000 0.000 0.251 24 S C -0.665 174.060 174.600 0.208 0.000 0.905 24 S CA -0.741 57.562 58.200 0.172 0.000 1.124 24 S CB -0.730 62.525 63.200 0.091 0.000 1.124 24 S HN 0.405 nan 8.310 nan 0.000 0.574 25 Y N 2.942 123.306 120.300 0.107 0.000 2.336 25 Y HA 0.532 5.082 4.550 0.000 0.000 0.335 25 Y C 1.109 177.041 175.900 0.053 0.000 1.046 25 Y CA 1.251 59.386 58.100 0.057 0.000 1.198 25 Y CB 0.410 38.870 38.460 0.000 0.000 1.182 25 Y HN 0.707 nan 8.280 nan 0.000 0.502 26 G N 3.298 111.966 108.800 -0.220 0.000 2.564 26 G HA2 -0.333 3.626 3.960 -0.000 0.000 0.273 26 G HA3 -0.333 3.626 3.960 -0.000 0.000 0.273 26 G C 0.769 175.659 174.900 -0.016 0.000 1.242 26 G CA -0.009 44.884 45.100 -0.344 0.000 0.951 26 G HN 0.841 nan 8.290 nan 0.000 0.564 27 c N -1.326 117.253 118.600 -0.035 0.000 2.590 27 c HA 0.403 4.973 4.570 -0.000 0.000 0.272 27 c C 1.963 175.869 174.090 -0.307 0.000 1.338 27 c CA 1.389 57.647 56.329 -0.117 0.000 1.746 27 c CB -1.037 41.349 42.510 -0.207 0.000 2.020 27 c HN 0.492 nan 8.230 nan 0.000 0.531 28 Y N -1.462 118.964 120.300 0.210 0.000 2.432 28 Y HA 0.266 4.815 4.550 -0.001 0.000 0.252 28 Y C 1.265 177.332 175.900 0.277 0.000 1.097 28 Y CA -0.373 57.874 58.100 0.245 0.000 1.250 28 Y CB -0.084 38.539 38.460 0.272 0.000 1.245 28 Y HN 0.109 nan 8.280 nan 0.000 0.522 29 c N 1.415 120.267 118.600 0.419 0.000 2.415 29 c HA 0.549 5.119 4.570 -0.000 0.000 0.369 29 c C 1.687 176.004 174.090 0.378 0.000 1.279 29 c CA 0.393 56.974 56.329 0.420 0.000 1.886 29 c CB -0.120 42.652 42.510 0.436 0.000 2.468 29 c HN 0.920 nan 8.230 nan 0.000 0.553 30 G N 2.005 111.040 108.800 0.391 0.000 2.253 30 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.251 30 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.251 30 G C 0.284 175.495 174.900 0.518 0.000 0.998 30 G CA 0.787 46.121 45.100 0.392 0.000 0.621 30 G HN 0.731 nan 8.290 nan 0.000 0.524 31 W N -0.131 121.269 121.300 0.167 0.000 1.904 31 W HA 0.445 5.104 4.660 -0.002 0.000 0.179 31 W C 1.464 178.045 176.519 0.105 0.000 0.832 31 W CA 1.406 58.825 57.345 0.124 0.000 0.958 31 W CB 0.145 29.659 29.460 0.092 0.000 0.765 31 W HN 1.349 nan 8.180 nan 0.000 0.616 32 G N 1.003 109.950 108.800 0.244 0.000 2.806 32 G HA2 0.241 4.201 3.960 -0.000 0.000 0.236 32 G HA3 0.241 4.201 3.960 -0.000 0.000 0.236 32 G C 0.721 175.617 174.900 -0.006 0.000 1.387 32 G CA 1.014 46.197 45.100 0.137 0.000 0.884 32 G HN 1.351 nan 8.290 nan 0.000 0.560 33 G N -1.381 107.406 108.800 -0.021 0.000 1.937 33 G HA2 0.307 4.267 3.960 -0.000 0.000 0.075 33 G HA3 0.307 4.267 3.960 -0.000 0.000 0.075 33 G C 0.014 174.950 174.900 0.060 0.000 2.264 33 G CA 0.829 45.928 45.100 -0.002 0.000 1.288 33 G HN 1.307 nan 8.290 nan 0.000 0.396 34 K N -0.187 120.160 120.400 -0.089 0.000 2.469 34 K HA 0.626 4.945 4.320 -0.000 0.000 0.268 34 K C -0.108 176.497 176.600 0.008 0.000 1.027 34 K CA -0.252 56.080 56.287 0.075 0.000 0.893 34 K CB 2.426 34.969 32.500 0.071 0.000 1.460 34 K HN 2.058 nan 8.250 nan 0.000 0.449 35 G N 0.154 109.044 108.800 0.150 0.000 2.612 35 G HA2 -0.156 3.803 3.960 -0.000 0.000 0.686 35 G HA3 -0.156 3.803 3.960 -0.000 0.000 0.686 35 G C -0.975 174.053 174.900 0.213 0.000 1.274 35 G CA -1.020 44.153 45.100 0.122 0.000 0.849 35 G HN 0.387 nan 8.290 nan 0.000 0.595 36 T N 3.564 118.175 114.554 0.095 0.000 2.761 36 T HA 0.533 4.883 4.350 -0.000 0.000 0.296 36 T C -1.899 172.829 174.700 0.045 0.000 0.934 36 T CA -0.308 61.808 62.100 0.026 0.000 1.091 36 T CB 1.194 70.045 68.868 -0.028 0.000 0.896 36 T HN 0.513 nan 8.240 nan 0.000 0.515 37 P HA 0.064 nan 4.420 nan 0.000 0.265 37 P C 0.755 177.981 177.300 -0.123 0.000 1.187 37 P CA -0.275 62.853 63.100 0.047 0.000 0.766 37 P CB 0.609 32.276 31.700 -0.055 0.000 0.820 38 K N 1.622 121.852 120.400 -0.284 0.000 2.228 38 K HA -0.001 4.319 4.320 -0.000 0.000 0.202 38 K C 0.650 177.009 176.600 -0.402 0.000 1.051 38 K CA 1.351 57.304 56.287 -0.557 0.000 0.960 38 K CB -0.422 31.246 32.500 -1.386 0.000 0.743 38 K HN 0.696 nan 8.250 nan 0.000 0.458 39 D N -3.317 116.949 120.400 -0.223 0.000 2.865 39 D HA 0.198 4.838 4.640 -0.000 0.000 0.343 39 D C 0.479 176.791 176.300 0.020 0.000 1.372 39 D CA -0.037 53.929 54.000 -0.057 0.000 0.862 39 D CB 0.069 40.888 40.800 0.032 0.000 1.425 39 D HN -0.171 nan 8.370 nan 0.000 0.501 40 A N -0.243 122.614 122.820 0.061 0.000 1.902 40 A HA -0.064 4.256 4.320 -0.000 0.000 0.217 40 A C 1.950 179.609 177.584 0.124 0.000 1.181 40 A CA 2.602 54.683 52.037 0.073 0.000 0.623 40 A CB -1.303 17.742 19.000 0.075 0.000 0.818 40 A HN 0.612 nan 8.150 nan 0.000 0.443 41 T N -0.154 114.499 114.554 0.165 0.000 2.684 41 T HA -0.161 4.189 4.350 -0.000 0.000 0.267 41 T C 1.736 176.590 174.700 0.257 0.000 1.036 41 T CA 1.714 63.943 62.100 0.214 0.000 1.148 41 T CB -0.411 68.463 68.868 0.010 0.000 0.863 41 T HN 0.547 nan 8.240 nan 0.000 0.436 42 D N 0.683 121.232 120.400 0.248 0.000 2.144 42 D HA -0.049 4.591 4.640 -0.000 0.000 0.199 42 D C 2.346 178.788 176.300 0.237 0.000 0.984 42 D CA 0.899 55.073 54.000 0.289 0.000 0.834 42 D CB -0.071 40.827 40.800 0.165 0.000 0.955 42 D HN 0.276 nan 8.370 nan 0.000 0.465 43 R N -0.512 120.066 120.500 0.130 0.000 2.115 43 R HA -0.067 4.272 4.340 -0.000 0.000 0.230 43 R C 2.572 178.943 176.300 0.119 0.000 1.111 43 R CA 1.043 57.191 56.100 0.079 0.000 0.976 43 R CB -0.494 29.806 30.300 0.001 0.000 0.870 43 R HN 0.303 nan 8.270 nan 0.000 0.445 44 c N -0.166 118.505 118.600 0.118 0.000 2.413 44 c HA -0.168 4.402 4.570 -0.000 0.000 0.276 44 c C 2.903 177.022 174.090 0.048 0.000 1.248 44 c CA 0.320 56.657 56.329 0.013 0.000 1.742 44 c CB -0.900 41.556 42.510 -0.088 0.000 2.017 44 c HN 0.609 nan 8.230 nan 0.000 0.481 45 c N -0.219 118.523 118.600 0.237 0.000 2.440 45 c HA -0.076 4.494 4.570 -0.000 0.000 0.278 45 c C 2.419 176.635 174.090 0.209 0.000 1.295 45 c CA 0.704 57.211 56.329 0.296 0.000 1.738 45 c CB -1.642 41.139 42.510 0.452 0.000 1.987 45 c HN 0.671 nan 8.230 nan 0.000 0.492 46 F N 1.844 121.783 119.950 -0.019 0.000 2.069 46 F HA -0.183 4.344 4.527 -0.000 0.000 0.298 46 F C 2.239 177.924 175.800 -0.192 0.000 1.113 46 F CA 1.980 59.784 58.000 -0.326 0.000 1.214 46 F CB -0.486 38.148 39.000 -0.611 0.000 0.978 46 F HN 0.030 nan 8.300 nan 0.000 0.474 47 V N 0.294 120.190 119.914 -0.030 0.000 2.407 47 V HA -0.326 3.794 4.120 -0.000 0.000 0.248 47 V C 2.544 178.522 176.094 -0.192 0.000 1.055 47 V CA 2.283 64.514 62.300 -0.115 0.000 1.049 47 V CB -1.077 30.741 31.823 -0.009 0.000 0.662 47 V HN 0.541 nan 8.190 nan 0.000 0.455 48 H N 0.165 119.074 119.070 -0.267 0.000 2.353 48 H HA -0.176 4.379 4.556 -0.000 0.000 0.300 48 H C 2.089 177.136 175.328 -0.468 0.000 1.090 48 H CA 1.911 57.721 56.048 -0.396 0.000 1.327 48 H CB 0.129 29.657 29.762 -0.389 0.000 1.383 48 H HN 0.421 nan 8.280 nan 0.000 0.508 49 D N 0.151 120.345 120.400 -0.344 0.000 2.117 49 D HA -0.137 4.503 4.640 -0.000 0.000 0.197 49 D C 2.540 178.642 176.300 -0.329 0.000 0.987 49 D CA 1.099 54.908 54.000 -0.319 0.000 0.829 49 D CB -0.789 39.923 40.800 -0.147 0.000 0.961 49 D HN 0.377 nan 8.370 nan 0.000 0.460 50 c N 0.367 118.711 118.600 -0.428 0.000 2.413 50 c HA -0.155 4.415 4.570 -0.000 0.000 0.276 50 c C 3.047 177.002 174.090 -0.226 0.000 1.248 50 c CA 0.133 56.254 56.329 -0.347 0.000 1.742 50 c CB -1.037 41.231 42.510 -0.402 0.000 2.017 50 c HN 0.484 nan 8.230 nan 0.000 0.481 51 c N -0.240 118.209 118.600 -0.252 0.000 2.432 51 c HA -0.120 4.450 4.570 -0.000 0.000 0.277 51 c C 2.677 176.717 174.090 -0.082 0.000 1.249 51 c CA 0.962 57.180 56.329 -0.184 0.000 1.725 51 c CB -1.467 40.903 42.510 -0.233 0.000 2.028 51 c HN 0.648 nan 8.230 nan 0.000 0.477 52 Y N 1.213 121.306 120.300 -0.345 0.000 2.224 52 Y HA 0.025 4.574 4.550 -0.002 0.000 0.289 52 Y C 2.715 178.497 175.900 -0.196 0.000 1.146 52 Y CA 1.288 59.216 58.100 -0.286 0.000 1.182 52 Y CB -1.570 36.694 38.460 -0.327 0.000 0.983 52 Y HN 0.433 nan 8.280 nan 0.000 0.524 53 G N 0.021 108.804 108.800 -0.028 0.000 2.448 53 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.219 53 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.219 53 G C 1.509 176.371 174.900 -0.063 0.000 1.127 53 G CA 0.785 45.849 45.100 -0.060 0.000 0.766 53 G HN 0.321 nan 8.290 nan 0.000 0.552 54 N N 0.297 118.957 118.700 -0.067 0.000 2.520 54 N HA -0.001 4.739 4.740 -0.000 0.000 0.185 54 N C 0.776 176.251 175.510 -0.058 0.000 1.068 54 N CA 0.526 53.539 53.050 -0.061 0.000 0.911 54 N CB 0.031 38.479 38.487 -0.065 0.000 0.961 54 N HN 0.315 nan 8.380 nan 0.000 0.446 55 L N 1.437 122.621 121.223 -0.064 0.000 2.784 55 L HA 0.355 4.694 4.340 -0.000 0.000 0.241 55 L C -2.250 174.572 176.870 -0.080 0.000 1.352 55 L CA -1.478 53.316 54.840 -0.076 0.000 0.911 55 L CB 1.009 43.007 42.059 -0.102 0.000 1.227 55 L HN -0.191 nan 8.230 nan 0.000 0.501 68 P HA -0.078 nan 4.420 nan 0.000 0.219 68 P C 1.230 178.391 177.300 -0.231 0.000 1.146 68 P CA 1.140 63.943 63.100 -0.496 0.000 0.808 68 P CB 0.541 31.363 31.700 -1.462 0.000 0.779 69 K N -0.484 119.842 120.400 -0.124 0.000 2.097 69 K HA -0.040 4.279 4.320 -0.000 0.000 0.205 69 K C 2.015 178.636 176.600 0.035 0.000 1.050 69 K CA 1.878 58.179 56.287 0.023 0.000 0.938 69 K CB -0.192 32.335 32.500 0.044 0.000 0.718 69 K HN 0.263 nan 8.250 nan 0.000 0.442 70 S N -0.550 115.149 115.700 -0.002 0.000 2.575 70 S HA 0.017 4.486 4.470 -0.000 0.000 0.230 70 S C 0.389 174.987 174.600 -0.004 0.000 1.062 70 S CA -0.410 57.793 58.200 0.006 0.000 0.913 70 S CB 0.174 63.376 63.200 0.003 0.000 0.837 70 S HN 0.032 nan 8.310 nan 0.000 0.487 71 D N 2.649 123.043 120.400 -0.011 0.000 2.383 71 D HA 0.231 4.871 4.640 -0.000 0.000 0.252 71 D C -0.282 176.026 176.300 0.013 0.000 1.166 71 D CA 0.066 54.067 54.000 0.002 0.000 0.879 71 D CB 0.644 41.444 40.800 -0.000 0.000 1.164 71 D HN 0.255 nan 8.370 nan 0.000 0.462 72 R N 3.022 123.515 120.500 -0.012 0.000 2.349 72 R HA 0.347 4.686 4.340 -0.000 0.000 0.299 72 R C -0.490 175.806 176.300 -0.008 0.000 1.027 72 R CA -0.671 55.375 56.100 -0.089 0.000 0.958 72 R CB 0.962 31.215 30.300 -0.078 0.000 1.047 72 R HN 0.478 nan 8.270 nan 0.000 0.468 73 Y N -0.867 119.476 120.300 0.072 0.000 2.630 73 Y HA 0.608 5.160 4.550 0.004 0.000 0.337 73 Y C -0.652 175.321 175.900 0.121 0.000 1.051 73 Y CA -1.491 56.657 58.100 0.081 0.000 1.121 73 Y CB 1.034 39.542 38.460 0.079 0.000 1.299 73 Y HN 0.072 nan 8.280 nan 0.000 0.498 74 K N 1.483 122.093 120.400 0.350 0.000 2.259 74 K HA 0.419 4.739 4.320 -0.000 0.000 0.252 74 K C -1.587 175.245 176.600 0.387 0.000 0.936 74 K CA -0.693 55.742 56.287 0.247 0.000 0.810 74 K CB 2.171 34.734 32.500 0.106 0.000 1.143 74 K HN 0.974 nan 8.250 nan 0.000 0.427 75 Y N -1.147 119.260 120.300 0.178 0.000 2.597 75 Y HA 0.599 5.150 4.550 0.003 0.000 0.340 75 Y C -0.779 175.174 175.900 0.088 0.000 1.097 75 Y CA -1.237 56.946 58.100 0.138 0.000 1.037 75 Y CB 1.494 40.062 38.460 0.179 0.000 1.305 75 Y HN 0.541 nan 8.280 nan 0.000 0.463 76 K N 1.007 121.485 120.400 0.130 0.000 2.409 76 K HA 0.718 5.038 4.320 -0.000 0.000 0.252 76 K C -1.197 175.487 176.600 0.140 0.000 1.036 76 K CA -1.356 54.947 56.287 0.026 0.000 0.871 76 K CB 2.034 34.545 32.500 0.018 0.000 1.374 76 K HN 0.619 nan 8.250 nan 0.000 0.459 77 R N 0.907 121.454 120.500 0.079 0.000 2.387 77 R HA 0.388 4.727 4.340 -0.000 0.000 0.314 77 R C -1.145 175.188 176.300 0.055 0.000 0.958 77 R CA -0.891 55.264 56.100 0.091 0.000 0.846 77 R CB 1.807 32.153 30.300 0.076 0.000 1.147 77 R HN 0.449 nan 8.270 nan 0.000 0.447 78 V N 5.495 125.441 119.914 0.052 0.000 2.293 78 V HA 0.184 4.304 4.120 -0.000 0.000 0.275 78 V C 0.566 176.678 176.094 0.031 0.000 1.021 78 V CA -0.699 61.622 62.300 0.035 0.000 0.815 78 V CB 0.430 32.272 31.823 0.031 0.000 1.025 78 V HN 0.831 nan 8.190 nan 0.000 0.448 79 N N 3.670 122.385 118.700 0.026 0.000 1.220 79 N HA -0.239 4.501 4.740 -0.000 0.000 0.114 79 N C 1.564 177.093 175.510 0.031 0.000 0.835 79 N CA 1.565 54.629 53.050 0.024 0.000 0.863 79 N CB -0.857 37.642 38.487 0.019 0.000 0.992 79 N HN 0.791 nan 8.380 nan 0.000 0.632 80 G N 0.323 109.141 108.800 0.029 0.000 2.516 80 G HA2 0.084 4.044 3.960 -0.000 0.000 0.221 80 G HA3 0.084 4.044 3.960 -0.000 0.000 0.221 80 G C 0.570 175.496 174.900 0.045 0.000 1.107 80 G CA 1.517 46.638 45.100 0.036 0.000 0.747 80 G HN 0.878 nan 8.290 nan 0.000 0.567 81 A N -0.145 122.699 122.820 0.040 0.000 2.401 81 A HA 0.592 4.911 4.320 -0.000 0.000 0.259 81 A C 0.111 177.734 177.584 0.065 0.000 1.103 81 A CA -0.516 51.544 52.037 0.039 0.000 0.789 81 A CB 0.379 19.395 19.000 0.026 0.000 1.035 81 A HN 0.233 nan 8.150 nan 0.000 0.491 82 I N 2.379 122.984 120.570 0.059 0.000 2.416 82 I HA 0.218 4.388 4.170 -0.000 0.000 0.288 82 I C -0.544 175.618 176.117 0.075 0.000 1.051 82 I CA -0.027 61.329 61.300 0.094 0.000 1.375 82 I CB 1.190 39.189 38.000 -0.001 0.000 1.407 82 I HN 0.262 nan 8.210 nan 0.000 0.516 83 V N 6.371 126.363 119.914 0.130 0.000 2.376 83 V HA 0.191 4.311 4.120 -0.000 0.000 0.287 83 V C -0.151 176.022 176.094 0.132 0.000 1.015 83 V CA -0.715 61.639 62.300 0.091 0.000 0.834 83 V CB 1.333 33.200 31.823 0.073 0.000 1.001 83 V HN 0.818 nan 8.190 nan 0.000 0.428 84 c N 4.852 123.496 118.600 0.074 0.000 2.629 84 c HA 0.251 4.820 4.570 -0.000 0.000 0.410 84 c C 0.990 175.128 174.090 0.081 0.000 1.339 84 c CA -0.411 55.966 56.329 0.080 0.000 1.810 84 c CB -1.014 41.475 42.510 -0.035 0.000 2.549 84 c HN 0.816 nan 8.230 nan 0.000 0.589 85 E N 1.541 121.813 120.200 0.119 0.000 2.318 85 E HA 0.252 4.601 4.350 -0.000 0.000 0.265 85 E C 0.010 176.651 176.600 0.068 0.000 1.069 85 E CA -0.504 55.946 56.400 0.083 0.000 0.893 85 E CB 1.038 30.788 29.700 0.084 0.000 1.076 85 E HN 0.563 nan 8.360 nan 0.000 0.414 89 T N -0.780 113.790 114.554 0.027 0.000 2.766 89 T HA 0.410 4.760 4.350 -0.000 0.000 0.295 89 T C 1.974 176.677 174.700 0.005 0.000 1.024 89 T CA 1.130 63.237 62.100 0.012 0.000 1.018 89 T CB 1.198 70.072 68.868 0.010 0.000 1.002 89 T HN 1.549 nan 8.240 nan 0.000 0.532 90 S N -0.015 115.682 115.700 -0.006 0.000 2.370 90 S HA -0.163 4.307 4.470 -0.000 0.000 0.226 90 S C 2.220 176.805 174.600 -0.024 0.000 1.033 90 S CA 1.128 59.318 58.200 -0.016 0.000 1.011 90 S CB -1.438 61.750 63.200 -0.019 0.000 0.852 90 S HN 0.817 nan 8.310 nan 0.000 0.457 91 c N 2.038 120.624 118.600 -0.024 0.000 2.413 91 c HA -0.038 4.532 4.570 -0.000 0.000 0.276 91 c C 2.910 176.985 174.090 -0.026 0.000 1.248 91 c CA 1.144 57.452 56.329 -0.036 0.000 1.742 91 c CB -1.402 41.086 42.510 -0.037 0.000 2.017 91 c HN 0.684 nan 8.230 nan 0.000 0.481 92 E N 0.747 120.954 120.200 0.011 0.000 2.077 92 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 92 E C 1.874 178.475 176.600 0.002 0.000 0.989 92 E CA 1.153 57.591 56.400 0.063 0.000 0.800 92 E CB -0.185 29.580 29.700 0.109 0.000 0.746 92 E HN 0.606 nan 8.360 nan 0.000 0.452 93 N N 0.821 119.510 118.700 -0.018 0.000 2.120 93 N HA -0.148 4.592 4.740 -0.000 0.000 0.188 93 N C 1.712 177.159 175.510 -0.105 0.000 1.024 93 N CA 1.136 54.153 53.050 -0.056 0.000 0.852 93 N CB -0.225 38.242 38.487 -0.033 0.000 1.003 93 N HN 0.145 nan 8.380 nan 0.000 0.424 94 R N 0.391 120.839 120.500 -0.087 0.000 2.073 94 R HA 0.133 4.472 4.340 -0.000 0.000 0.229 94 R C 2.322 178.548 176.300 -0.123 0.000 1.120 94 R CA 0.660 56.703 56.100 -0.095 0.000 0.967 94 R CB -0.282 29.973 30.300 -0.074 0.000 0.862 94 R HN 0.212 nan 8.270 nan 0.000 0.436 95 I N 0.171 120.661 120.570 -0.132 0.000 2.179 95 I HA -0.378 3.792 4.170 -0.000 0.000 0.242 95 I C 2.733 178.670 176.117 -0.301 0.000 1.088 95 I CA 1.042 62.258 61.300 -0.140 0.000 1.357 95 I CB -0.398 37.554 38.000 -0.079 0.000 1.051 95 I HN 0.324 nan 8.210 nan 0.000 0.409 96 c N 1.209 119.460 118.600 -0.583 0.000 2.413 96 c HA -0.161 4.409 4.570 -0.000 0.000 0.276 96 c C 2.842 176.651 174.090 -0.468 0.000 1.248 96 c CA 1.187 56.926 56.329 -0.983 0.000 1.742 96 c CB -0.971 41.011 42.510 -0.879 0.000 2.017 96 c HN 0.447 nan 8.230 nan 0.000 0.481 97 E N -0.136 119.897 120.200 -0.278 0.000 2.110 97 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 97 E C 2.271 178.776 176.600 -0.157 0.000 0.988 97 E CA 1.499 57.790 56.400 -0.182 0.000 0.804 97 E CB -0.697 28.927 29.700 -0.127 0.000 0.745 97 E HN 0.767 nan 8.360 nan 0.000 0.458 98 c N 1.252 119.769 118.600 -0.140 0.000 2.432 98 c HA -0.122 4.448 4.570 -0.000 0.000 0.277 98 c C 2.283 176.318 174.090 -0.091 0.000 1.249 98 c CA 0.653 56.918 56.329 -0.106 0.000 1.725 98 c CB -0.750 41.714 42.510 -0.077 0.000 2.028 98 c HN 0.385 nan 8.230 nan 0.000 0.477 99 D N 0.558 120.869 120.400 -0.149 0.000 2.117 99 D HA -0.116 4.523 4.640 -0.000 0.000 0.198 99 D C 2.149 178.377 176.300 -0.119 0.000 0.982 99 D CA 1.023 54.886 54.000 -0.229 0.000 0.828 99 D CB -0.488 40.243 40.800 -0.116 0.000 0.967 99 D HN 0.528 nan 8.370 nan 0.000 0.464 100 K N 0.805 121.102 120.400 -0.173 0.000 2.032 100 K HA -0.170 4.150 4.320 -0.000 0.000 0.209 100 K C 2.005 178.522 176.600 -0.137 0.000 1.048 100 K CA 1.567 57.758 56.287 -0.160 0.000 0.927 100 K CB -0.122 32.273 32.500 -0.175 0.000 0.712 100 K HN 0.039 nan 8.250 nan 0.000 0.441 101 A N 1.027 123.762 122.820 -0.141 0.000 1.883 101 A HA -0.125 4.195 4.320 -0.000 0.000 0.217 101 A C 2.375 179.831 177.584 -0.212 0.000 1.186 101 A CA 2.057 54.008 52.037 -0.143 0.000 0.624 101 A CB -0.932 17.995 19.000 -0.122 0.000 0.822 101 A HN 0.543 nan 8.150 nan 0.000 0.444 102 A N -0.281 122.374 122.820 -0.274 0.000 1.902 102 A HA 0.176 4.495 4.320 -0.000 0.000 0.217 102 A C 2.506 179.660 177.584 -0.716 0.000 1.181 102 A CA 2.090 53.794 52.037 -0.555 0.000 0.623 102 A CB -0.995 17.604 19.000 -0.669 0.000 0.818 102 A HN 1.061 nan 8.150 nan 0.000 0.443 103 A N -0.006 122.631 122.820 -0.305 0.000 1.902 103 A HA -0.077 4.243 4.320 -0.000 0.000 0.217 103 A C 2.116 179.620 177.584 -0.134 0.000 1.181 103 A CA 1.501 53.434 52.037 -0.174 0.000 0.623 103 A CB -0.615 18.359 19.000 -0.044 0.000 0.818 103 A HN 0.493 nan 8.150 nan 0.000 0.443 104 I N -0.887 119.604 120.570 -0.130 0.000 2.208 104 I HA -0.319 3.850 4.170 -0.000 0.000 0.245 104 I C 2.706 178.773 176.117 -0.084 0.000 1.097 104 I CA 1.338 62.589 61.300 -0.082 0.000 1.363 104 I CB -0.460 37.494 38.000 -0.076 0.000 1.051 104 I HN 0.557 nan 8.210 nan 0.000 0.413 105 c N 0.890 119.391 118.600 -0.165 0.000 2.429 105 c HA -0.212 4.358 4.570 -0.000 0.000 0.277 105 c C 2.809 176.887 174.090 -0.021 0.000 1.262 105 c CA 0.688 56.937 56.329 -0.133 0.000 1.733 105 c CB -1.095 41.280 42.510 -0.225 0.000 2.010 105 c HN 0.423 nan 8.230 nan 0.000 0.483 106 F N 1.375 121.269 119.950 -0.094 0.000 2.134 106 F HA -0.027 4.499 4.527 -0.002 0.000 0.299 106 F C 2.525 178.305 175.800 -0.032 0.000 1.097 106 F CA 1.858 59.794 58.000 -0.107 0.000 1.264 106 F CB -1.304 37.470 39.000 -0.378 0.000 1.001 106 F HN 0.184 nan 8.300 nan 0.000 0.479 107 R N 0.786 121.367 120.500 0.136 0.000 2.081 107 R HA -0.192 4.148 4.340 -0.000 0.000 0.235 107 R C 2.130 178.473 176.300 0.072 0.000 1.131 107 R CA 1.705 57.854 56.100 0.080 0.000 0.960 107 R CB -0.820 29.503 30.300 0.038 0.000 0.856 107 R HN 0.383 nan 8.270 nan 0.000 0.436 108 Q N -0.540 119.295 119.800 0.058 0.000 2.291 108 Q HA -0.034 4.305 4.340 -0.000 0.000 0.205 108 Q C 0.320 176.364 176.000 0.072 0.000 0.970 108 Q CA 1.357 57.189 55.803 0.049 0.000 0.876 108 Q CB 0.197 28.950 28.738 0.025 0.000 0.935 108 Q HN 0.371 nan 8.270 nan 0.000 0.455 109 N N -0.536 118.231 118.700 0.113 0.000 2.200 109 N HA 0.098 4.838 4.740 -0.000 0.000 0.224 109 N C 0.800 176.413 175.510 0.172 0.000 1.179 109 N CA -0.011 53.120 53.050 0.136 0.000 0.877 109 N CB 0.560 39.139 38.487 0.153 0.000 1.072 109 N HN 0.262 nan 8.380 nan 0.000 0.519 110 L N 1.274 122.587 121.223 0.151 0.000 2.127 110 L HA -0.200 4.140 4.340 -0.000 0.000 0.211 110 L C 2.037 178.988 176.870 0.135 0.000 1.089 110 L CA 1.341 56.265 54.840 0.141 0.000 0.757 110 L CB -0.385 41.718 42.059 0.073 0.000 0.899 110 L HN 0.380 nan 8.230 nan 0.000 0.434 111 N N -1.226 117.538 118.700 0.106 0.000 2.348 111 N HA -0.188 4.551 4.740 -0.000 0.000 0.185 111 N C 1.231 176.808 175.510 0.111 0.000 1.019 111 N CA 1.489 54.594 53.050 0.091 0.000 0.880 111 N CB -0.237 38.290 38.487 0.066 0.000 0.965 111 N HN 0.339 nan 8.380 nan 0.000 0.437 112 T N -4.634 110.005 114.554 0.143 0.000 3.084 112 T HA 0.054 4.404 4.350 -0.000 0.000 0.270 112 T C 0.085 174.911 174.700 0.209 0.000 1.008 112 T CA -0.776 61.413 62.100 0.148 0.000 0.900 112 T CB -0.631 68.310 68.868 0.122 0.000 1.084 112 T HN 0.267 nan 8.240 nan 0.000 0.538 113 Y N 2.766 123.131 120.300 0.108 0.000 2.810 113 Y HA 0.372 4.923 4.550 0.001 0.000 0.332 113 Y C 0.216 176.215 175.900 0.164 0.000 1.243 113 Y CA 0.126 58.305 58.100 0.132 0.000 1.537 113 Y CB 0.367 38.833 38.460 0.010 0.000 1.265 113 Y HN 0.232 nan 8.280 nan 0.000 0.572 114 S N 5.710 121.369 115.700 -0.069 0.000 2.605 114 S HA 0.304 4.773 4.470 -0.000 0.000 0.308 114 S C 0.485 174.946 174.600 -0.231 0.000 1.113 114 S CA -0.905 57.244 58.200 -0.084 0.000 1.049 114 S CB 1.000 64.090 63.200 -0.184 0.000 1.001 114 S HN 0.868 nan 8.310 nan 0.000 0.480 115 K N 2.845 123.224 120.400 -0.036 0.000 2.211 115 K HA -0.140 4.180 4.320 -0.000 0.000 0.204 115 K C 1.899 178.401 176.600 -0.163 0.000 1.047 115 K CA 1.402 57.685 56.287 -0.007 0.000 0.935 115 K CB -0.076 32.461 32.500 0.062 0.000 0.728 115 K HN 0.709 nan 8.250 nan 0.000 0.452 116 K N -0.174 120.046 120.400 -0.300 0.000 2.360 116 K HA -0.164 4.156 4.320 -0.000 0.000 0.201 116 K C 0.869 177.230 176.600 -0.398 0.000 1.046 116 K CA 1.349 57.422 56.287 -0.356 0.000 0.945 116 K CB -0.146 32.080 32.500 -0.456 0.000 0.750 116 K HN 0.121 nan 8.250 nan 0.000 0.464 117 Y N 1.183 121.233 120.300 -0.417 0.000 2.466 117 Y HA 0.283 4.833 4.550 -0.001 0.000 0.272 117 Y C 0.730 176.293 175.900 -0.561 0.000 1.169 117 Y CA -0.477 57.219 58.100 -0.672 0.000 1.285 117 Y CB -0.227 37.411 38.460 -1.369 0.000 1.078 117 Y HN -0.041 nan 8.280 nan 0.000 0.523 118 M N 0.472 119.951 119.600 -0.202 0.000 2.245 118 M HA 0.066 4.546 4.480 -0.000 0.000 0.344 118 M C 0.579 176.896 176.300 0.029 0.000 1.170 118 M CA 0.442 55.731 55.300 -0.018 0.000 1.135 118 M CB 0.354 32.981 32.600 0.044 0.000 1.574 118 M HN 0.171 nan 8.290 nan 0.000 0.452 119 L N 1.374 122.632 121.223 0.058 0.000 3.843 119 L HA -0.276 4.064 4.340 -0.000 0.000 0.411 119 L C -0.441 176.470 176.870 0.070 0.000 1.205 119 L CA -0.048 54.820 54.840 0.047 0.000 0.945 119 L CB -2.242 39.826 42.059 0.015 0.000 1.929 119 L HN 0.636 nan 8.230 nan 0.000 0.934 120 Y N 3.889 124.165 120.300 -0.039 0.000 2.620 120 Y HA 0.210 4.760 4.550 -0.001 0.000 0.330 120 Y C -1.122 174.766 175.900 -0.019 0.000 1.186 120 Y CA -1.772 56.306 58.100 -0.036 0.000 1.467 120 Y CB 0.555 38.980 38.460 -0.058 0.000 1.262 120 Y HN 0.007 nan 8.280 nan 0.000 0.550 121 P HA 0.040 nan 4.420 nan 0.000 0.276 121 P C -0.559 176.625 177.300 -0.193 0.000 1.230 121 P CA -0.218 62.764 63.100 -0.196 0.000 0.776 121 P CB 0.976 32.646 31.700 -0.050 0.000 0.888 125 L N 1.418 122.108 121.223 -0.889 0.000 2.627 125 L HA 0.227 4.567 4.340 -0.000 0.000 0.233 125 L C -0.200 176.581 176.870 -0.147 0.000 1.144 125 L CA 0.237 54.699 54.840 -0.631 0.000 0.892 125 L CB -0.245 41.352 42.059 -0.770 0.000 1.039 125 L HN 0.311 nan 8.230 nan 0.000 0.442 126 c N 1.103 119.655 118.600 -0.080 0.000 2.301 126 c HA 0.445 5.014 4.570 -0.000 0.000 0.313 126 c C 0.216 174.310 174.090 0.006 0.000 1.121 126 c CA -0.982 55.348 56.329 0.002 0.000 1.507 126 c CB -0.221 42.287 42.510 -0.003 0.000 1.975 126 c HN 0.286 nan 8.230 nan 0.000 0.425 127 K N 1.539 121.950 120.400 0.019 0.000 2.375 127 K HA 0.826 5.145 4.320 -0.000 0.000 0.249 127 K C -0.070 176.560 176.600 0.050 0.000 0.942 127 K CA -0.171 56.138 56.287 0.036 0.000 0.806 127 K CB 1.936 34.454 32.500 0.030 0.000 1.227 127 K HN 0.978 nan 8.250 nan 0.000 0.430 128 G N 1.340 110.176 108.800 0.060 0.000 2.788 128 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.686 128 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.686 128 G C -1.309 173.649 174.900 0.097 0.000 1.147 128 G CA -0.908 44.231 45.100 0.065 0.000 0.755 128 G HN 0.573 nan 8.290 nan 0.000 0.634 129 E N 0.616 120.871 120.200 0.093 0.000 2.259 129 E HA 0.631 4.981 4.350 -0.000 0.000 0.281 129 E C -0.153 176.521 176.600 0.122 0.000 1.027 129 E CA -0.715 55.760 56.400 0.125 0.000 0.838 129 E CB 1.206 30.965 29.700 0.097 0.000 1.066 129 E HN 0.803 nan 8.360 nan 0.000 0.401 130 L N 4.859 126.193 121.223 0.185 0.000 2.319 130 L HA 0.445 4.785 4.340 -0.000 0.000 0.281 130 L C -0.207 176.809 176.870 0.244 0.000 1.005 130 L CA -0.700 54.215 54.840 0.125 0.000 0.828 130 L CB 0.851 42.884 42.059 -0.043 0.000 1.227 130 L HN 0.578 nan 8.230 nan 0.000 0.415 133 c N 0.000 118.678 118.600 0.130 0.000 2.653 133 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 133 c CA 0.000 56.370 56.329 0.069 0.000 1.963 133 c CB 0.000 42.452 42.510 -0.097 0.000 2.134 133 c HN 0.000 nan 8.230 nan 0.000 0.568