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 1ypz_1_B DATA FIRST_RESID -2 DATA SEQUENCE ADPIQRTPKI QVYSRHPAEN GKSNFLNcYV SGFHPSDIEV DLLKNGERIE DATA SEQUENCE KVEHSDLSFS KDWSFYLLYY TEFTPTEKDE YAcRVNHVTL SQPKIVKWDR DATA SEQUENCE DM 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 A HA 0.000 nan 4.320 nan 0.000 0.244 -2 A C 0.000 177.581 177.584 -0.005 0.000 1.274 -2 A CA 0.000 52.033 52.037 -0.006 0.000 0.836 -2 A CB 0.000 18.997 19.000 -0.006 0.000 0.831 -1 D N 1.460 121.859 120.400 -0.002 0.000 2.661 -1 D HA 0.232 4.872 4.640 -0.000 0.000 0.244 -1 D C -1.847 174.454 176.300 0.001 0.000 1.196 -1 D CA 0.253 54.254 54.000 0.001 0.000 0.881 -1 D CB 0.030 40.832 40.800 0.004 0.000 1.141 -1 D HN 0.234 nan 8.370 nan 0.000 0.530 0 P HA 0.216 nan 4.420 nan 0.000 0.272 0 P C -0.245 177.062 177.300 0.011 0.000 1.223 0 P CA -0.310 62.793 63.100 0.005 0.000 0.784 0 P CB 0.582 32.293 31.700 0.019 0.000 0.923 1 I N 2.316 122.882 120.570 -0.006 0.000 2.282 1 I HA 0.141 4.311 4.170 -0.000 0.000 0.290 1 I C 0.514 176.649 176.117 0.029 0.000 1.090 1 I CA -0.187 61.114 61.300 0.001 0.000 1.231 1 I CB -0.101 37.884 38.000 -0.025 0.000 1.434 1 I HN 0.225 nan 8.210 nan 0.000 0.487 2 Q N 6.128 125.979 119.800 0.084 0.000 2.222 2 Q HA 0.589 4.929 4.340 -0.000 0.000 0.252 2 Q C -0.632 175.473 176.000 0.176 0.000 0.926 2 Q CA -0.778 55.124 55.803 0.166 0.000 0.899 2 Q CB 1.985 30.819 28.738 0.160 0.000 1.250 2 Q HN 0.510 nan 8.270 nan 0.000 0.441 3 R N 0.732 121.387 120.500 0.258 0.000 2.476 3 R HA 0.277 4.617 4.340 -0.000 0.000 0.305 3 R C -0.388 176.063 176.300 0.252 0.000 0.965 3 R CA -0.500 55.731 56.100 0.220 0.000 0.867 3 R CB 1.809 32.230 30.300 0.202 0.000 1.176 3 R HN 0.563 nan 8.270 nan 0.000 0.447 4 T N 3.182 117.852 114.554 0.193 0.000 2.791 4 T HA 0.159 4.509 4.350 -0.000 0.000 0.323 4 T C -2.026 172.738 174.700 0.105 0.000 1.082 4 T CA -0.978 61.217 62.100 0.157 0.000 1.084 4 T CB 0.485 69.424 68.868 0.119 0.000 0.992 4 T HN 0.347 nan 8.240 nan 0.000 0.547 5 P HA 0.404 nan 4.420 nan 0.000 0.286 5 P C -1.066 176.264 177.300 0.050 0.000 1.261 5 P CA -0.673 62.450 63.100 0.039 0.000 0.821 5 P CB 1.006 32.569 31.700 -0.229 0.000 1.013 6 K N 2.239 122.687 120.400 0.079 0.000 2.118 6 K HA 0.686 5.006 4.320 -0.000 0.000 0.254 6 K C -0.194 176.429 176.600 0.038 0.000 0.961 6 K CA -0.827 55.492 56.287 0.054 0.000 0.876 6 K CB 1.228 33.757 32.500 0.049 0.000 1.077 6 K HN 0.465 nan 8.250 nan 0.000 0.440 7 I N 1.428 122.034 120.570 0.060 0.000 2.686 7 I HA 0.247 4.417 4.170 -0.000 0.000 0.295 7 I C -0.999 175.211 176.117 0.155 0.000 1.114 7 I CA -0.769 60.582 61.300 0.086 0.000 1.038 7 I CB 2.325 40.361 38.000 0.060 0.000 1.238 7 I HN 0.394 nan 8.210 nan 0.000 0.420 8 Q N 4.624 124.573 119.800 0.248 0.000 2.269 8 Q HA 0.523 4.863 4.340 -0.000 0.000 0.263 8 Q C -1.561 174.678 176.000 0.397 0.000 0.983 8 Q CA -0.583 55.435 55.803 0.359 0.000 0.777 8 Q CB 3.483 32.499 28.738 0.463 0.000 1.273 8 Q HN 0.403 nan 8.270 nan 0.000 0.440 9 V N 4.282 124.382 119.914 0.310 0.000 2.459 9 V HA 0.651 4.771 4.120 -0.000 0.000 0.295 9 V C -0.892 175.313 176.094 0.186 0.000 1.029 9 V CA -0.459 61.894 62.300 0.089 0.000 0.874 9 V CB 0.597 32.460 31.823 0.067 0.000 0.985 9 V HN 0.745 nan 8.190 nan 0.000 0.438 10 Y N 1.442 121.621 120.300 -0.202 0.000 2.818 10 Y HA 0.682 5.232 4.550 -0.000 0.000 0.341 10 Y C -0.268 175.401 175.900 -0.386 0.000 1.283 10 Y CA -1.208 56.783 58.100 -0.181 0.000 1.075 10 Y CB 0.939 39.457 38.460 0.096 0.000 1.370 10 Y HN 0.527 nan 8.280 nan 0.000 0.448 11 S N 0.599 116.356 115.700 0.095 0.000 2.562 11 S HA 0.369 4.839 4.470 -0.000 0.000 0.275 11 S C 0.750 175.486 174.600 0.226 0.000 1.281 11 S CA -0.265 58.005 58.200 0.116 0.000 1.045 11 S CB 1.901 65.357 63.200 0.427 0.000 0.962 11 S HN 0.991 nan 8.310 nan 0.000 0.503 12 R N 1.399 121.959 120.500 0.101 0.000 2.070 12 R HA -0.039 4.301 4.340 -0.000 0.000 0.233 12 R C 0.327 176.565 176.300 -0.102 0.000 1.137 12 R CA 1.431 57.506 56.100 -0.041 0.000 0.945 12 R CB -0.134 30.064 30.300 -0.170 0.000 0.845 12 R HN 0.806 nan 8.270 nan 0.000 0.430 13 H N -1.009 118.179 119.070 0.197 0.000 2.651 13 H HA 0.322 4.878 4.556 -0.000 0.000 0.353 13 H C -2.320 173.116 175.328 0.180 0.000 1.178 13 H CA -2.933 53.210 56.048 0.158 0.000 1.224 13 H CB 1.248 31.090 29.762 0.133 0.000 1.702 13 H HN -0.036 nan 8.280 nan 0.000 0.550 14 P HA 0.002 nan 4.420 nan 0.000 0.254 14 P C -0.545 176.890 177.300 0.225 0.000 1.186 14 P CA 0.178 63.412 63.100 0.223 0.000 0.868 14 P CB -0.262 31.528 31.700 0.150 0.000 0.856 15 A N 3.530 126.521 122.820 0.286 0.000 2.498 15 A HA 0.271 4.591 4.320 -0.000 0.000 0.239 15 A C 0.429 178.111 177.584 0.163 0.000 1.068 15 A CA 0.525 52.719 52.037 0.263 0.000 0.766 15 A CB -0.103 19.179 19.000 0.470 0.000 1.003 15 A HN 0.415 nan 8.150 nan 0.000 0.497 16 E N 1.715 121.974 120.200 0.098 0.000 2.281 16 E HA 0.226 4.576 4.350 -0.000 0.000 0.266 16 E C -0.999 175.615 176.600 0.023 0.000 0.893 16 E CA -0.648 55.785 56.400 0.055 0.000 0.798 16 E CB 0.601 30.325 29.700 0.040 0.000 1.245 16 E HN 0.690 nan 8.360 nan 0.000 0.410 17 N N 2.972 121.689 118.700 0.028 0.000 2.454 17 N HA 0.326 5.065 4.740 -0.000 0.000 0.260 17 N C 0.840 176.348 175.510 -0.003 0.000 1.218 17 N CA 0.815 53.872 53.050 0.012 0.000 0.904 17 N CB 1.292 39.800 38.487 0.034 0.000 1.065 17 N HN 0.722 nan 8.380 nan 0.000 0.462 18 G N 1.477 110.264 108.800 -0.022 0.000 3.038 18 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.197 18 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.197 18 G C -0.508 174.372 174.900 -0.034 0.000 1.925 18 G CA -0.488 44.601 45.100 -0.019 0.000 1.405 18 G HN 0.578 nan 8.290 nan 0.000 0.524 19 K N 1.934 122.314 120.400 -0.033 0.000 2.118 19 K HA 0.705 5.025 4.320 -0.000 0.000 0.264 19 K C 0.529 177.089 176.600 -0.068 0.000 1.000 19 K CA -0.243 56.021 56.287 -0.038 0.000 0.929 19 K CB 1.305 33.793 32.500 -0.021 0.000 1.021 19 K HN 0.351 nan 8.250 nan 0.000 0.463 20 S N 1.621 117.277 115.700 -0.073 0.000 2.580 20 S HA 0.155 4.625 4.470 -0.000 0.000 0.266 20 S C 0.365 174.917 174.600 -0.080 0.000 1.354 20 S CA -0.274 57.855 58.200 -0.119 0.000 1.008 20 S CB 0.295 63.424 63.200 -0.118 0.000 0.898 20 S HN 0.615 nan 8.310 nan 0.000 0.555 21 N N -0.868 117.747 118.700 -0.142 0.000 3.355 21 N HA 0.332 5.072 4.740 -0.000 0.000 0.238 21 N C -2.230 173.331 175.510 0.086 0.000 1.466 21 N CA -0.478 52.603 53.050 0.052 0.000 0.882 21 N CB 0.612 39.102 38.487 0.006 0.000 1.406 21 N HN 0.378 nan 8.380 nan 0.000 0.500 22 F N 0.886 120.986 119.950 0.250 0.000 2.480 22 F HA 0.549 5.076 4.527 -0.000 0.000 0.329 22 F C 0.323 176.145 175.800 0.036 0.000 1.091 22 F CA -0.718 57.423 58.000 0.235 0.000 0.972 22 F CB 1.423 40.471 39.000 0.081 0.000 1.150 22 F HN 0.265 nan 8.300 nan 0.000 0.467 23 L N 3.583 124.619 121.223 -0.312 0.000 2.289 23 L HA 0.444 4.784 4.340 -0.000 0.000 0.285 23 L C -0.877 175.648 176.870 -0.574 0.000 1.049 23 L CA -0.030 54.145 54.840 -1.109 0.000 0.804 23 L CB 0.646 41.614 42.059 -1.818 0.000 1.195 23 L HN 0.590 nan 8.230 nan 0.000 0.428 24 N N 3.945 122.223 118.700 -0.703 0.000 2.442 24 N HA 0.334 5.074 4.740 -0.000 0.000 0.274 24 N C -1.647 173.518 175.510 -0.576 0.000 1.002 24 N CA -0.635 52.066 53.050 -0.582 0.000 0.910 24 N CB 1.480 39.505 38.487 -0.770 0.000 1.244 24 N HN 0.561 nan 8.380 nan 0.000 0.492 25 c N 4.706 123.185 118.600 -0.202 0.000 2.239 25 c HA 0.382 4.952 4.570 -0.000 0.000 0.323 25 c C -0.615 173.594 174.090 0.199 0.000 1.205 25 c CA -0.600 55.706 56.329 -0.037 0.000 1.584 25 c CB -1.463 41.030 42.510 -0.028 0.000 2.201 25 c HN 0.657 nan 8.230 nan 0.000 0.475 26 Y N 5.319 125.684 120.300 0.108 0.000 2.313 26 Y HA 0.667 5.217 4.550 -0.000 0.000 0.332 26 Y C -0.387 175.654 175.900 0.234 0.000 1.071 26 Y CA -0.462 57.772 58.100 0.224 0.000 1.169 26 Y CB 1.276 39.926 38.460 0.317 0.000 1.192 26 Y HN 0.535 nan 8.280 nan 0.000 0.487 27 V N 5.379 125.293 119.914 -0.001 0.000 2.656 27 V HA 0.736 4.856 4.120 -0.000 0.000 0.307 27 V C -0.955 175.092 176.094 -0.079 0.000 1.051 27 V CA -0.535 61.751 62.300 -0.022 0.000 0.893 27 V CB 1.807 33.686 31.823 0.093 0.000 0.999 27 V HN 0.869 nan 8.190 nan 0.000 0.426 28 S N 1.410 117.117 115.700 0.013 0.000 2.547 28 S HA 0.742 5.212 4.470 -0.000 0.000 0.270 28 S C 0.325 175.007 174.600 0.137 0.000 1.150 28 S CA 0.155 58.393 58.200 0.063 0.000 0.850 28 S CB 1.664 64.725 63.200 -0.233 0.000 1.118 28 S HN 2.332 nan 8.310 nan 0.000 0.461 29 G N 0.627 109.478 108.800 0.085 0.000 2.179 29 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.260 29 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.260 29 G C -0.149 174.825 174.900 0.123 0.000 0.977 29 G CA 0.292 45.440 45.100 0.080 0.000 0.641 29 G HN 1.818 nan 8.290 nan 0.000 0.533 30 F N -0.447 119.556 119.950 0.087 0.000 2.384 30 F HA 0.815 5.342 4.527 -0.000 0.000 0.338 30 F C 0.983 176.896 175.800 0.188 0.000 1.103 30 F CA -0.608 57.388 58.000 -0.007 0.000 1.157 30 F CB 0.711 39.515 39.000 -0.327 0.000 1.167 30 F HN 0.062 nan 8.300 nan 0.000 0.529 31 H N 2.182 121.400 119.070 0.247 0.000 2.283 31 H HA 0.355 4.911 4.556 -0.000 0.000 0.320 31 H C -2.219 173.175 175.328 0.110 0.000 1.074 31 H CA -0.074 56.104 56.048 0.216 0.000 1.476 31 H CB -0.859 29.028 29.762 0.208 0.000 1.465 31 H HN 0.423 nan 8.280 nan 0.000 0.573 32 P HA -0.019 nan 4.420 nan 0.000 0.257 32 P C 0.481 177.762 177.300 -0.031 0.000 1.189 32 P CA 0.819 63.786 63.100 -0.221 0.000 0.780 32 P CB 0.593 32.283 31.700 -0.015 0.000 0.772 33 S N 1.414 116.792 115.700 -0.538 0.000 2.440 33 S HA -0.191 4.279 4.470 -0.000 0.000 0.238 33 S C 0.375 174.984 174.600 0.014 0.000 1.010 33 S CA 0.785 58.804 58.200 -0.302 0.000 0.972 33 S CB -0.987 61.767 63.200 -0.745 0.000 0.774 33 S HN 0.383 nan 8.310 nan 0.000 0.501 34 D N 1.556 121.934 120.400 -0.037 0.000 2.389 34 D HA 0.523 5.163 4.640 -0.000 0.000 0.263 34 D C -0.423 175.880 176.300 0.004 0.000 1.255 34 D CA 0.469 54.453 54.000 -0.027 0.000 0.914 34 D CB 0.350 41.112 40.800 -0.063 0.000 1.116 34 D HN 0.478 nan 8.370 nan 0.000 0.502 35 I N 0.834 121.377 120.570 -0.044 0.000 2.913 35 I HA 0.315 4.485 4.170 -0.000 0.000 0.302 35 I C -1.564 174.472 176.117 -0.134 0.000 1.246 35 I CA -0.853 60.379 61.300 -0.113 0.000 1.010 35 I CB 2.096 39.827 38.000 -0.449 0.000 1.259 35 I HN 0.149 nan 8.210 nan 0.000 0.434 36 E N 5.589 125.692 120.200 -0.162 0.000 2.165 36 E HA 0.632 4.982 4.350 -0.000 0.000 0.266 36 E C -1.902 174.520 176.600 -0.296 0.000 0.889 36 E CA -0.652 55.632 56.400 -0.193 0.000 0.756 36 E CB 1.982 31.602 29.700 -0.134 0.000 1.131 36 E HN 0.432 nan 8.360 nan 0.000 0.411 37 V N 4.820 124.454 119.914 -0.466 0.000 2.524 37 V HA 0.402 4.522 4.120 -0.000 0.000 0.297 37 V C -0.869 174.862 176.094 -0.606 0.000 1.035 37 V CA -0.903 61.000 62.300 -0.663 0.000 0.867 37 V CB 1.836 32.877 31.823 -1.303 0.000 1.004 37 V HN 0.693 nan 8.190 nan 0.000 0.426 38 D N 3.761 123.946 120.400 -0.358 0.000 2.671 38 D HA 0.634 5.274 4.640 -0.000 0.000 0.232 38 D C -0.560 175.641 176.300 -0.165 0.000 1.114 38 D CA -0.364 53.493 54.000 -0.237 0.000 0.858 38 D CB 3.050 43.756 40.800 -0.157 0.000 1.544 38 D HN 0.275 nan 8.370 nan 0.000 0.471 39 L N 0.664 121.813 121.223 -0.123 0.000 2.431 39 L HA 0.601 4.941 4.340 -0.000 0.000 0.260 39 L C -0.370 176.488 176.870 -0.021 0.000 1.098 39 L CA -0.786 54.006 54.840 -0.080 0.000 0.800 39 L CB 0.845 42.840 42.059 -0.108 0.000 1.210 39 L HN 0.133 nan 8.230 nan 0.000 0.465 40 L N 1.294 122.544 121.223 0.045 0.000 2.464 40 L HA 0.430 4.770 4.340 -0.000 0.000 0.266 40 L C -0.725 176.250 176.870 0.175 0.000 0.965 40 L CA -0.583 54.302 54.840 0.075 0.000 0.833 40 L CB 2.081 44.164 42.059 0.041 0.000 1.296 40 L HN 0.446 nan 8.230 nan 0.000 0.405 41 K N 3.494 123.979 120.400 0.142 0.000 2.299 41 K HA 0.258 4.578 4.320 -0.000 0.000 0.268 41 K C -0.007 176.564 176.600 -0.048 0.000 1.075 41 K CA -0.291 56.069 56.287 0.120 0.000 0.936 41 K CB 0.404 33.035 32.500 0.219 0.000 1.228 41 K HN 0.675 nan 8.250 nan 0.000 0.454 42 N N 3.175 121.769 118.700 -0.178 0.000 2.721 42 N HA -0.232 4.508 4.740 -0.000 0.000 0.249 42 N C 0.446 175.926 175.510 -0.050 0.000 1.072 42 N CA 1.513 54.488 53.050 -0.126 0.000 0.710 42 N CB -0.813 37.604 38.487 -0.116 0.000 0.993 42 N HN 1.098 nan 8.380 nan 0.000 0.547 43 G N -1.446 107.340 108.800 -0.024 0.000 2.481 43 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.200 43 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.200 43 G C -0.105 174.795 174.900 -0.001 0.000 1.012 43 G CA 0.187 45.281 45.100 -0.009 0.000 0.676 43 G HN 0.409 nan 8.290 nan 0.000 0.488 44 E N 0.087 120.291 120.200 0.005 0.000 2.264 44 E HA 0.479 4.829 4.350 -0.000 0.000 0.260 44 E C -0.074 176.532 176.600 0.011 0.000 0.961 44 E CA -1.032 55.371 56.400 0.005 0.000 0.834 44 E CB 1.534 31.236 29.700 0.003 0.000 1.230 44 E HN 0.234 nan 8.360 nan 0.000 0.412 45 R N 2.637 123.134 120.500 -0.004 0.000 2.387 45 R HA 0.091 4.431 4.340 -0.000 0.000 0.321 45 R C -0.147 176.149 176.300 -0.007 0.000 1.174 45 R CA -0.157 55.934 56.100 -0.016 0.000 1.002 45 R CB -0.667 29.614 30.300 -0.033 0.000 1.028 45 R HN 0.466 nan 8.270 nan 0.000 0.482 46 I N 4.716 125.289 120.570 0.005 0.000 2.906 46 I HA -0.239 3.931 4.170 -0.000 0.000 0.302 46 I C 1.321 177.433 176.117 -0.009 0.000 1.220 46 I CA 0.220 61.528 61.300 0.013 0.000 1.441 46 I CB 0.463 38.471 38.000 0.013 0.000 1.336 46 I HN 0.720 nan 8.210 nan 0.000 0.565 47 E N 4.826 125.026 120.200 -0.000 0.000 2.059 47 E HA -0.210 4.139 4.350 -0.000 0.000 0.237 47 E C 0.217 176.806 176.600 -0.018 0.000 1.023 47 E CA 1.761 58.157 56.400 -0.007 0.000 0.918 47 E CB -0.022 29.678 29.700 0.000 0.000 0.824 47 E HN 0.341 nan 8.360 nan 0.000 0.534 48 K N 0.151 120.538 120.400 -0.022 0.000 2.413 48 K HA 0.452 4.772 4.320 -0.000 0.000 0.257 48 K C -1.402 175.162 176.600 -0.059 0.000 0.946 48 K CA -0.562 55.707 56.287 -0.031 0.000 0.823 48 K CB 2.039 34.528 32.500 -0.019 0.000 1.109 48 K HN -0.031 nan 8.250 nan 0.000 0.427 49 V N 3.038 122.909 119.914 -0.071 0.000 2.588 49 V HA 0.361 4.481 4.120 -0.000 0.000 0.304 49 V C 0.061 176.080 176.094 -0.125 0.000 1.042 49 V CA -0.917 61.306 62.300 -0.129 0.000 0.877 49 V CB 2.076 33.848 31.823 -0.085 0.000 0.996 49 V HN 0.653 nan 8.190 nan 0.000 0.425 50 E N 3.624 123.606 120.200 -0.363 0.000 2.254 50 E HA 0.636 4.986 4.350 -0.000 0.000 0.261 50 E C -1.046 175.453 176.600 -0.168 0.000 1.051 50 E CA -0.663 55.592 56.400 -0.242 0.000 0.902 50 E CB 1.494 30.996 29.700 -0.330 0.000 1.168 50 E HN 0.894 nan 8.360 nan 0.000 0.423 51 H N -2.173 116.862 119.070 -0.059 0.000 2.966 51 H HA 0.350 4.906 4.556 -0.000 0.000 0.330 51 H C -0.766 174.592 175.328 0.051 0.000 1.292 51 H CA -1.107 54.901 56.048 -0.066 0.000 1.127 51 H CB 0.237 29.472 29.762 -0.878 0.000 1.863 51 H HN 0.506 nan 8.280 nan 0.000 0.543 52 S N -0.052 115.580 115.700 -0.115 0.000 2.641 52 S HA 0.172 4.642 4.470 -0.000 0.000 0.261 52 S C -0.158 174.288 174.600 -0.256 0.000 1.257 52 S CA -0.742 57.360 58.200 -0.163 0.000 0.983 52 S CB 0.517 63.677 63.200 -0.067 0.000 0.990 52 S HN 0.577 nan 8.310 nan 0.000 0.572 53 D N 0.884 121.180 120.400 -0.174 0.000 2.264 53 D HA 0.209 4.849 4.640 -0.000 0.000 0.250 53 D C -0.118 176.102 176.300 -0.133 0.000 1.113 53 D CA -0.372 53.537 54.000 -0.151 0.000 0.871 53 D CB 1.059 41.791 40.800 -0.113 0.000 1.167 53 D HN 0.464 nan 8.370 nan 0.000 0.447 54 L N 2.645 123.825 121.223 -0.072 0.000 2.737 54 L HA -0.061 4.279 4.340 -0.000 0.000 0.275 54 L C 0.044 176.822 176.870 -0.153 0.000 1.179 54 L CA 1.089 55.913 54.840 -0.027 0.000 0.970 54 L CB -0.093 42.058 42.059 0.152 0.000 1.268 54 L HN 0.157 nan 8.230 nan 0.000 0.485 55 S N 3.758 119.186 115.700 -0.452 0.000 2.667 55 S HA 0.878 5.348 4.470 -0.000 0.000 0.292 55 S C -0.893 173.239 174.600 -0.780 0.000 1.126 55 S CA -0.540 57.270 58.200 -0.650 0.000 0.881 55 S CB 0.973 63.804 63.200 -0.615 0.000 1.132 55 S HN 0.498 nan 8.310 nan 0.000 0.492 56 F N -0.114 119.636 119.950 -0.334 0.000 2.675 56 F HA 0.898 5.425 4.527 -0.000 0.000 0.324 56 F C -0.193 175.662 175.800 0.093 0.000 1.106 56 F CA -1.030 56.837 58.000 -0.221 0.000 0.970 56 F CB 0.687 39.282 39.000 -0.675 0.000 1.385 56 F HN 0.492 nan 8.300 nan 0.000 0.489 57 S N -0.349 115.568 115.700 0.361 0.000 2.759 57 S HA 0.442 4.912 4.470 -0.000 0.000 0.310 57 S C 0.581 175.176 174.600 -0.008 0.000 1.123 57 S CA -0.939 57.335 58.200 0.124 0.000 0.959 57 S CB 1.645 64.852 63.200 0.012 0.000 1.172 57 S HN 0.613 nan 8.310 nan 0.000 0.539 58 K N 1.663 121.984 120.400 -0.131 0.000 2.108 58 K HA -0.212 4.108 4.320 -0.000 0.000 0.219 58 K C 0.996 177.357 176.600 -0.398 0.000 1.054 58 K CA 2.322 58.450 56.287 -0.264 0.000 0.945 58 K CB -0.934 31.464 32.500 -0.169 0.000 0.728 58 K HN 0.930 nan 8.250 nan 0.000 0.462 59 D N -1.318 118.958 120.400 -0.206 0.000 2.676 59 D HA -0.068 4.571 4.640 -0.000 0.000 0.239 59 D C -0.037 176.263 176.300 0.002 0.000 1.213 59 D CA -0.323 53.602 54.000 -0.125 0.000 0.835 59 D CB -0.769 40.024 40.800 -0.011 0.000 1.009 59 D HN 0.326 nan 8.370 nan 0.000 0.479 60 W N 0.350 121.606 121.300 -0.074 0.000 3.650 60 W HA -0.338 4.322 4.660 -0.000 0.000 0.286 60 W C 0.958 177.368 176.519 -0.182 0.000 1.051 60 W CA 0.744 57.914 57.345 -0.291 0.000 0.658 60 W CB -2.375 26.876 29.460 -0.349 0.000 2.073 60 W HN 0.292 nan 8.180 nan 0.000 1.571 61 S N 0.669 116.466 115.700 0.161 0.000 2.566 61 S HA 0.361 4.831 4.470 -0.000 0.000 0.280 61 S C -0.048 174.577 174.600 0.042 0.000 1.343 61 S CA -0.371 57.939 58.200 0.182 0.000 1.036 61 S CB 0.596 63.868 63.200 0.120 0.000 0.866 61 S HN 0.072 nan 8.310 nan 0.000 0.526 62 F N 1.682 121.444 119.950 -0.313 0.000 2.380 62 F HA 0.613 5.140 4.527 -0.000 0.000 0.321 62 F C 0.121 175.630 175.800 -0.484 0.000 1.103 62 F CA -0.745 56.946 58.000 -0.515 0.000 1.067 62 F CB 1.056 39.456 39.000 -1.000 0.000 1.265 62 F HN 0.752 nan 8.300 nan 0.000 0.517 63 Y N -0.121 120.166 120.300 -0.023 0.000 2.442 63 Y HA 0.785 5.334 4.550 -0.000 0.000 0.330 63 Y C -2.183 173.882 175.900 0.275 0.000 1.100 63 Y CA -1.621 56.555 58.100 0.126 0.000 1.034 63 Y CB 0.863 39.336 38.460 0.020 0.000 1.285 63 Y HN 0.484 nan 8.280 nan 0.000 0.440 64 L N 5.021 126.490 121.223 0.410 0.000 2.434 64 L HA 0.664 5.004 4.340 -0.000 0.000 0.260 64 L C -1.396 175.705 176.870 0.386 0.000 0.983 64 L CA -1.208 53.816 54.840 0.307 0.000 0.820 64 L CB 2.857 45.098 42.059 0.302 0.000 1.361 64 L HN 0.881 nan 8.230 nan 0.000 0.410 65 L N 1.015 122.418 121.223 0.300 0.000 2.409 65 L HA 0.591 4.931 4.340 -0.000 0.000 0.272 65 L C -1.777 175.205 176.870 0.186 0.000 0.980 65 L CA -0.288 54.791 54.840 0.398 0.000 0.826 65 L CB 1.581 43.892 42.059 0.420 0.000 1.268 65 L HN 0.397 nan 8.230 nan 0.000 0.407 66 Y N 5.047 125.497 120.300 0.250 0.000 2.335 66 Y HA 0.518 5.068 4.550 -0.000 0.000 0.339 66 Y C -0.429 175.545 175.900 0.124 0.000 0.987 66 Y CA -0.316 57.891 58.100 0.178 0.000 1.140 66 Y CB 1.023 39.489 38.460 0.011 0.000 1.173 66 Y HN 0.579 nan 8.280 nan 0.000 0.486 67 Y N 0.033 120.370 120.300 0.062 0.000 2.524 67 Y HA 0.887 5.437 4.550 -0.000 0.000 0.344 67 Y C -0.463 175.466 175.900 0.049 0.000 1.012 67 Y CA -1.531 56.561 58.100 -0.013 0.000 1.068 67 Y CB 1.773 40.205 38.460 -0.047 0.000 1.249 67 Y HN 0.504 nan 8.280 nan 0.000 0.468 68 T N 0.788 115.346 114.554 0.007 0.000 2.816 68 T HA 0.482 4.832 4.350 -0.000 0.000 0.299 68 T C -1.769 172.988 174.700 0.096 0.000 1.230 68 T CA -0.804 61.275 62.100 -0.036 0.000 1.007 68 T CB 1.320 70.104 68.868 -0.141 0.000 1.289 68 T HN 0.711 nan 8.240 nan 0.000 0.508 69 E N 1.935 122.105 120.200 -0.051 0.000 2.115 69 E HA 0.552 4.902 4.350 -0.000 0.000 0.282 69 E C -0.807 175.756 176.600 -0.061 0.000 0.987 69 E CA -0.408 55.825 56.400 -0.279 0.000 0.797 69 E CB 0.405 29.915 29.700 -0.316 0.000 1.086 69 E HN 0.455 nan 8.360 nan 0.000 0.397 70 F N -0.841 118.908 119.950 -0.335 0.000 2.599 70 F HA 0.680 5.207 4.527 -0.000 0.000 0.311 70 F C -0.782 174.902 175.800 -0.193 0.000 1.076 70 F CA -1.451 56.385 58.000 -0.273 0.000 0.937 70 F CB 1.427 40.142 39.000 -0.475 0.000 1.282 70 F HN 0.053 nan 8.300 nan 0.000 0.460 71 T N 3.612 117.962 114.554 -0.340 0.000 3.053 71 T HA 0.406 4.755 4.350 -0.000 0.000 0.363 71 T C -2.796 171.712 174.700 -0.320 0.000 1.239 71 T CA -1.207 60.672 62.100 -0.369 0.000 1.071 71 T CB 0.530 69.319 68.868 -0.132 0.000 1.089 71 T HN 0.349 nan 8.240 nan 0.000 0.527 72 P HA 0.104 nan 4.420 nan 0.000 0.263 72 P C -0.216 177.131 177.300 0.078 0.000 1.175 72 P CA 0.117 63.170 63.100 -0.077 0.000 0.761 72 P CB 0.223 31.896 31.700 -0.044 0.000 0.794 73 T N -0.945 113.729 114.554 0.200 0.000 3.078 73 T HA 0.237 4.587 4.350 -0.000 0.000 0.328 73 T C 0.796 175.546 174.700 0.082 0.000 0.987 73 T CA -0.754 61.408 62.100 0.103 0.000 1.049 73 T CB 0.833 69.755 68.868 0.090 0.000 1.011 73 T HN 0.403 nan 8.240 nan 0.000 0.463 74 E N 1.760 121.990 120.200 0.050 0.000 2.451 74 E HA -0.326 4.024 4.350 -0.000 0.000 0.241 74 E C 0.870 177.471 176.600 0.002 0.000 1.139 74 E CA 1.685 58.096 56.400 0.018 0.000 1.034 74 E CB 0.084 29.787 29.700 0.006 0.000 0.867 74 E HN 0.356 nan 8.360 nan 0.000 0.459 75 K N 1.159 121.561 120.400 0.003 0.000 2.965 75 K HA 0.167 4.487 4.320 -0.000 0.000 0.216 75 K C -1.206 175.374 176.600 -0.035 0.000 1.164 75 K CA 0.057 56.334 56.287 -0.017 0.000 1.153 75 K CB 0.536 33.027 32.500 -0.014 0.000 1.045 75 K HN 0.100 nan 8.250 nan 0.000 0.460 76 D N 1.069 121.441 120.400 -0.045 0.000 2.575 76 D HA 0.065 4.705 4.640 -0.000 0.000 0.250 76 D C -0.606 175.523 176.300 -0.285 0.000 1.279 76 D CA -0.255 53.653 54.000 -0.152 0.000 0.925 76 D CB 1.852 42.586 40.800 -0.110 0.000 1.261 76 D HN 0.124 nan 8.370 nan 0.000 0.567 77 E N 2.163 122.188 120.200 -0.291 0.000 2.313 77 E HA 0.317 4.667 4.350 -0.000 0.000 0.272 77 E C -1.063 175.324 176.600 -0.355 0.000 1.038 77 E CA -0.312 55.966 56.400 -0.203 0.000 0.863 77 E CB 0.868 30.521 29.700 -0.079 0.000 1.060 77 E HN 0.273 nan 8.360 nan 0.000 0.402 78 Y N 0.781 121.266 120.300 0.307 0.000 2.570 78 Y HA 0.739 5.289 4.550 -0.000 0.000 0.345 78 Y C 0.096 176.128 175.900 0.220 0.000 1.014 78 Y CA -0.519 57.741 58.100 0.267 0.000 1.063 78 Y CB 2.362 41.009 38.460 0.312 0.000 1.272 78 Y HN 0.676 nan 8.280 nan 0.000 0.477 79 A N -0.015 122.963 122.820 0.263 0.000 2.566 79 A HA 0.619 4.939 4.320 -0.000 0.000 0.290 79 A C -1.945 175.677 177.584 0.064 0.000 1.071 79 A CA -0.754 51.383 52.037 0.166 0.000 0.658 79 A CB 0.800 19.876 19.000 0.126 0.000 1.285 79 A HN 0.818 nan 8.150 nan 0.000 0.427 80 c N 0.107 118.730 118.600 0.038 0.000 2.411 80 c HA 0.866 5.436 4.570 -0.000 0.000 0.330 80 c C 0.205 174.273 174.090 -0.036 0.000 1.224 80 c CA -0.381 55.935 56.329 -0.022 0.000 1.770 80 c CB 0.836 43.330 42.510 -0.026 0.000 2.297 80 c HN 0.864 nan 8.230 nan 0.000 0.507 81 R N 3.576 124.026 120.500 -0.083 0.000 2.337 81 R HA 0.719 5.059 4.340 -0.000 0.000 0.319 81 R C -1.769 174.448 176.300 -0.139 0.000 0.954 81 R CA -0.225 55.822 56.100 -0.088 0.000 0.840 81 R CB 1.019 31.269 30.300 -0.083 0.000 1.164 81 R HN 0.633 nan 8.270 nan 0.000 0.472 82 V N 4.306 124.151 119.914 -0.114 0.000 2.531 82 V HA 0.414 4.534 4.120 -0.000 0.000 0.301 82 V C -0.786 175.250 176.094 -0.097 0.000 1.034 82 V CA -1.024 61.188 62.300 -0.146 0.000 0.865 82 V CB 1.808 33.543 31.823 -0.146 0.000 0.995 82 V HN 0.683 nan 8.190 nan 0.000 0.424 83 N N 2.671 121.313 118.700 -0.097 0.000 2.399 83 N HA 0.439 5.179 4.740 -0.000 0.000 0.280 83 N C -1.198 174.311 175.510 -0.001 0.000 1.008 83 N CA -0.337 52.685 53.050 -0.047 0.000 0.894 83 N CB 1.456 39.908 38.487 -0.058 0.000 1.273 83 N HN 0.927 nan 8.380 nan 0.000 0.486 84 H N 1.624 120.633 119.070 -0.101 0.000 2.855 84 H HA 0.331 4.887 4.556 -0.000 0.000 0.363 84 H C 0.470 175.765 175.328 -0.055 0.000 1.185 84 H CA -0.735 55.254 56.048 -0.099 0.000 1.174 84 H CB 1.813 31.520 29.762 -0.093 0.000 1.857 84 H HN 0.193 nan 8.280 nan 0.000 0.565 85 V N 1.072 120.611 119.914 -0.626 0.000 3.305 85 V HA -0.136 3.984 4.120 -0.000 0.000 0.269 85 V C 1.937 177.903 176.094 -0.214 0.000 1.157 85 V CA 1.841 63.911 62.300 -0.384 0.000 1.157 85 V CB -0.950 30.619 31.823 -0.423 0.000 0.772 85 V HN 0.827 nan 8.190 nan 0.000 0.498 86 T N -1.532 112.955 114.554 -0.111 0.000 3.069 86 T HA 0.373 4.723 4.350 -0.000 0.000 0.252 86 T C 0.298 175.046 174.700 0.081 0.000 1.053 86 T CA -0.120 62.027 62.100 0.079 0.000 0.964 86 T CB -0.143 68.889 68.868 0.274 0.000 1.005 86 T HN 0.455 nan 8.240 nan 0.000 0.532 87 L N -1.189 120.068 121.223 0.057 0.000 2.354 87 L HA 0.758 5.098 4.340 -0.000 0.000 0.264 87 L C 1.191 178.070 176.870 0.015 0.000 1.008 87 L CA -0.900 53.966 54.840 0.043 0.000 0.819 87 L CB 1.622 43.713 42.059 0.053 0.000 1.339 87 L HN 0.040 nan 8.230 nan 0.000 0.420 88 S N 1.448 117.156 115.700 0.013 0.000 2.354 88 S HA -0.165 4.305 4.470 -0.000 0.000 0.219 88 S C 0.558 175.157 174.600 -0.002 0.000 1.035 88 S CA 1.280 59.482 58.200 0.005 0.000 1.037 88 S CB -0.638 62.566 63.200 0.007 0.000 0.956 88 S HN 0.869 nan 8.310 nan 0.000 0.428 89 Q N 0.379 120.178 119.800 -0.000 0.000 2.456 89 Q HA 0.655 4.995 4.340 -0.000 0.000 0.283 89 Q C -3.443 172.553 176.000 -0.008 0.000 1.084 89 Q CA -2.870 52.929 55.803 -0.007 0.000 0.801 89 Q CB 0.846 29.580 28.738 -0.006 0.000 1.434 89 Q HN -0.021 nan 8.270 nan 0.000 0.419 90 P HA -0.078 nan 4.420 nan 0.000 0.261 90 P C -1.108 176.182 177.300 -0.016 0.000 1.173 90 P CA 0.293 63.379 63.100 -0.024 0.000 0.760 90 P CB 0.412 32.092 31.700 -0.034 0.000 0.783 91 K N 3.833 124.224 120.400 -0.016 0.000 2.143 91 K HA 0.421 4.741 4.320 -0.000 0.000 0.272 91 K C -0.565 176.030 176.600 -0.008 0.000 1.001 91 K CA -0.534 55.749 56.287 -0.005 0.000 0.915 91 K CB 0.473 32.974 32.500 0.002 0.000 1.047 91 K HN 0.379 nan 8.250 nan 0.000 0.458 92 I N 3.887 124.460 120.570 0.005 0.000 2.412 92 I HA 0.248 4.418 4.170 -0.000 0.000 0.296 92 I C -0.821 175.315 176.117 0.033 0.000 0.987 92 I CA -1.203 60.105 61.300 0.013 0.000 1.180 92 I CB 2.062 40.071 38.000 0.015 0.000 1.340 92 I HN 0.286 nan 8.210 nan 0.000 0.455 93 V N 5.974 125.917 119.914 0.048 0.000 2.357 93 V HA 0.200 4.320 4.120 -0.000 0.000 0.281 93 V C -0.275 175.891 176.094 0.120 0.000 1.015 93 V CA -1.073 61.275 62.300 0.079 0.000 0.827 93 V CB 1.134 33.006 31.823 0.082 0.000 1.018 93 V HN 0.701 nan 8.190 nan 0.000 0.432 94 K N 3.142 123.612 120.400 0.117 0.000 2.489 94 K HA 0.115 4.435 4.320 -0.000 0.000 0.278 94 K C -0.532 176.208 176.600 0.232 0.000 1.000 94 K CA -0.132 56.240 56.287 0.143 0.000 1.012 94 K CB 0.690 33.241 32.500 0.086 0.000 0.903 94 K HN 0.642 nan 8.250 nan 0.000 0.485 95 W N 4.716 126.070 121.300 0.090 0.000 2.291 95 W HA 0.237 4.896 4.660 -0.000 0.000 0.312 95 W C -1.102 175.494 176.519 0.128 0.000 1.061 95 W CA -1.155 56.260 57.345 0.116 0.000 1.296 95 W CB 0.480 30.018 29.460 0.131 0.000 1.223 95 W HN 0.732 nan 8.180 nan 0.000 0.421 96 D N 3.685 124.004 120.400 -0.136 0.000 2.193 96 D HA 0.281 4.921 4.640 -0.000 0.000 0.249 96 D C 1.255 177.320 176.300 -0.392 0.000 1.034 96 D CA -0.346 53.480 54.000 -0.290 0.000 0.902 96 D CB 1.525 42.286 40.800 -0.065 0.000 1.182 96 D HN 0.523 nan 8.370 nan 0.000 0.436 97 R N 1.684 121.946 120.500 -0.398 0.000 2.148 97 R HA -0.076 4.264 4.340 -0.000 0.000 0.227 97 R C 0.945 177.290 176.300 0.075 0.000 1.103 97 R CA 0.906 56.906 56.100 -0.165 0.000 0.983 97 R CB 0.064 30.276 30.300 -0.146 0.000 0.874 97 R HN 0.602 nan 8.270 nan 0.000 0.451 98 D N 0.526 120.954 120.400 0.046 0.000 2.255 98 D HA -0.012 4.628 4.640 -0.000 0.000 0.224 98 D C 1.210 177.583 176.300 0.121 0.000 0.997 98 D CA 0.663 54.711 54.000 0.081 0.000 0.906 98 D CB 0.233 41.060 40.800 0.044 0.000 1.047 98 D HN -0.002 nan 8.370 nan 0.000 0.458 99 M N 0.000 119.666 119.600 0.111 0.000 2.572 99 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 99 M CA 0.000 55.380 55.300 0.133 0.000 0.988 99 M CB 0.000 32.661 32.600 0.102 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411