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 1u75_1_B DATA FIRST_RESID 1 DATA SEQUENCE GDVEKGKKIF VQKCAQCHTV EKGGKHKTGP NLHGLFGRKT GQAPGFTYTD DATA SEQUENCE ANKNKGITWK EETLMEYLEN PKKYIPGTKM IFAGIKKKTE REDLIAYLKK DATA SEQUENCE ATNE 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.911 174.900 0.018 0.000 0.946 1 G CA 0.000 45.108 45.100 0.013 0.000 0.502 2 D N 1.243 121.656 120.400 0.021 0.000 2.658 2 D HA -0.009 4.631 4.640 -0.000 0.000 0.230 2 D C 1.801 178.129 176.300 0.046 0.000 1.118 2 D CA 0.885 54.901 54.000 0.027 0.000 0.848 2 D CB 1.999 42.811 40.800 0.020 0.000 1.160 2 D HN 0.543 nan 8.370 nan 0.000 0.497 3 V N -0.218 119.732 119.914 0.060 0.000 3.431 3 V HA -0.000 4.120 4.120 -0.000 0.000 0.253 3 V C 1.783 177.939 176.094 0.104 0.000 1.184 3 V CA 0.294 62.671 62.300 0.129 0.000 1.104 3 V CB 0.146 32.041 31.823 0.120 0.000 0.799 3 V HN 0.346 nan 8.190 nan 0.000 0.462 4 E N 1.324 121.551 120.200 0.045 0.000 2.107 4 E HA -0.084 4.266 4.350 -0.000 0.000 0.191 4 E C 1.918 178.503 176.600 -0.026 0.000 0.982 4 E CA 1.025 57.431 56.400 0.010 0.000 0.809 4 E CB 0.077 29.784 29.700 0.013 0.000 0.756 4 E HN 0.596 nan 8.360 nan 0.000 0.459 5 K N -0.631 119.760 120.400 -0.014 0.000 2.400 5 K HA 0.047 4.367 4.320 -0.000 0.000 0.194 5 K C 1.849 178.426 176.600 -0.039 0.000 1.033 5 K CA 0.502 56.776 56.287 -0.022 0.000 1.021 5 K CB 0.431 32.929 32.500 -0.003 0.000 0.808 5 K HN 0.037 nan 8.250 nan 0.000 0.505 6 G N 1.539 110.314 108.800 -0.042 0.000 2.551 6 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.216 6 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.216 6 G C 1.535 176.251 174.900 -0.305 0.000 1.137 6 G CA 0.401 45.472 45.100 -0.049 0.000 0.798 6 G HN 0.111 nan 8.290 nan 0.000 0.536 7 K N 1.039 121.149 120.400 -0.483 0.000 2.062 7 K HA 0.091 4.411 4.320 -0.000 0.000 0.205 7 K C 2.236 178.646 176.600 -0.317 0.000 1.051 7 K CA 1.183 57.007 56.287 -0.773 0.000 0.941 7 K CB -0.255 31.996 32.500 -0.415 0.000 0.719 7 K HN 0.185 nan 8.250 nan 0.000 0.440 8 K N 0.108 120.408 120.400 -0.168 0.000 2.097 8 K HA -0.013 4.307 4.320 -0.000 0.000 0.206 8 K C 1.934 178.496 176.600 -0.063 0.000 1.049 8 K CA 1.581 57.818 56.287 -0.084 0.000 0.933 8 K CB -0.137 32.332 32.500 -0.052 0.000 0.717 8 K HN 0.184 nan 8.250 nan 0.000 0.442 9 I N -0.192 120.347 120.570 -0.052 0.000 2.252 9 I HA -0.251 3.919 4.170 -0.000 0.000 0.245 9 I C 2.165 178.275 176.117 -0.012 0.000 1.102 9 I CA 1.115 62.412 61.300 -0.006 0.000 1.385 9 I CB -0.339 37.683 38.000 0.036 0.000 1.064 9 I HN 0.084 nan 8.210 nan 0.000 0.414 10 F N 1.432 121.298 119.950 -0.140 0.000 2.102 10 F HA -0.177 4.350 4.527 -0.000 0.000 0.298 10 F C 2.426 178.182 175.800 -0.073 0.000 1.105 10 F CA 1.468 59.411 58.000 -0.095 0.000 1.239 10 F CB -0.152 38.787 39.000 -0.102 0.000 0.991 10 F HN -0.272 nan 8.300 nan 0.000 0.474 11 V N 0.184 120.000 119.914 -0.164 0.000 2.343 11 V HA -0.277 3.843 4.120 -0.000 0.000 0.247 11 V C 2.389 178.368 176.094 -0.192 0.000 1.051 11 V CA 1.958 64.151 62.300 -0.177 0.000 1.036 11 V CB -0.511 31.286 31.823 -0.044 0.000 0.654 11 V HN 0.363 nan 8.190 nan 0.000 0.451 12 Q N 0.196 119.915 119.800 -0.136 0.000 1.994 12 Q HA -0.096 4.244 4.340 -0.000 0.000 0.198 12 Q C 2.178 178.121 176.000 -0.095 0.000 0.976 12 Q CA 1.724 57.474 55.803 -0.087 0.000 0.828 12 Q CB -0.155 28.561 28.738 -0.037 0.000 0.894 12 Q HN 0.556 nan 8.270 nan 0.000 0.432 13 K N -1.690 118.644 120.400 -0.111 0.000 2.367 13 K HA 0.144 4.464 4.320 -0.000 0.000 0.194 13 K C 1.541 177.928 176.600 -0.356 0.000 1.027 13 K CA 0.315 56.546 56.287 -0.094 0.000 1.075 13 K CB 0.659 33.215 32.500 0.092 0.000 0.845 13 K HN 0.189 nan 8.250 nan 0.000 0.529 14 C N -1.447 117.571 119.300 -0.470 0.000 3.054 14 C HA 0.295 4.755 4.460 -0.000 0.000 0.527 14 C C 2.410 177.037 174.990 -0.604 0.000 1.347 14 C CA -0.193 58.492 59.018 -0.555 0.000 2.453 14 C CB -0.035 27.369 27.740 -0.561 0.000 3.406 14 C HN 0.386 nan 8.230 nan 0.000 0.562 15 A N 2.097 124.382 122.820 -0.890 0.000 2.139 15 A HA -0.221 4.099 4.320 -0.000 0.000 0.221 15 A C 2.158 179.603 177.584 -0.231 0.000 1.159 15 A CA 1.897 53.578 52.037 -0.593 0.000 0.662 15 A CB -0.525 18.194 19.000 -0.469 0.000 0.796 15 A HN 0.822 nan 8.150 nan 0.000 0.463 16 Q N -1.794 117.874 119.800 -0.219 0.000 2.482 16 Q HA 0.016 4.356 4.340 -0.000 0.000 0.209 16 Q C 1.229 177.148 176.000 -0.136 0.000 0.961 16 Q CA 1.233 56.957 55.803 -0.131 0.000 0.945 16 Q CB -0.450 28.222 28.738 -0.110 0.000 1.012 16 Q HN 0.611 nan 8.270 nan 0.000 0.515 17 C N -0.582 118.592 119.300 -0.210 0.000 4.111 17 C HA 0.307 4.767 4.460 -0.000 0.000 0.443 17 C C 0.152 174.903 174.990 -0.399 0.000 1.586 17 C CA -0.289 58.538 59.018 -0.317 0.000 2.085 17 C CB 0.258 27.727 27.740 -0.451 0.000 3.126 17 C HN 0.465 nan 8.230 nan 0.000 0.684 18 H N 0.913 119.969 119.070 -0.024 0.000 2.768 18 H HA 0.491 5.047 4.556 -0.000 0.000 0.371 18 H C -0.445 175.035 175.328 0.254 0.000 1.151 18 H CA 0.237 56.345 56.048 0.100 0.000 1.165 18 H CB 1.778 31.637 29.762 0.162 0.000 1.722 18 H HN 0.224 nan 8.280 nan 0.000 0.543 19 T N -0.937 113.844 114.554 0.379 0.000 2.925 19 T HA 0.387 4.737 4.350 -0.000 0.000 0.285 19 T C 1.230 176.070 174.700 0.233 0.000 1.021 19 T CA -0.706 61.572 62.100 0.296 0.000 1.042 19 T CB 1.582 70.576 68.868 0.209 0.000 1.037 19 T HN 0.383 nan 8.240 nan 0.000 0.481 20 V N -2.232 117.757 119.914 0.125 0.000 3.635 20 V HA 0.262 4.382 4.120 -0.000 0.000 0.266 20 V C 0.817 176.926 176.094 0.026 0.000 1.316 20 V CA -0.159 62.135 62.300 -0.010 0.000 1.060 20 V CB -0.537 31.133 31.823 -0.254 0.000 0.820 20 V HN 0.960 nan 8.190 nan 0.000 0.447 21 E N 1.851 122.067 120.200 0.026 0.000 2.314 21 E HA 0.261 4.611 4.350 -0.000 0.000 0.262 21 E C -0.580 175.990 176.600 -0.051 0.000 1.093 21 E CA -0.827 55.555 56.400 -0.031 0.000 0.908 21 E CB 1.686 31.363 29.700 -0.039 0.000 1.091 21 E HN 0.380 nan 8.360 nan 0.000 0.425 22 K N -0.007 120.235 120.400 -0.262 0.000 2.322 22 K HA 0.240 4.560 4.320 -0.000 0.000 0.283 22 K C 0.480 177.024 176.600 -0.093 0.000 1.042 22 K CA 0.863 56.993 56.287 -0.263 0.000 0.958 22 K CB 0.103 32.280 32.500 -0.540 0.000 0.984 22 K HN 0.826 nan 8.250 nan 0.000 0.473 23 G N 2.436 111.229 108.800 -0.012 0.000 2.132 23 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.234 23 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.234 23 G C 0.187 175.098 174.900 0.018 0.000 0.989 23 G CA -0.174 44.925 45.100 -0.002 0.000 0.676 23 G HN 0.883 nan 8.290 nan 0.000 0.522 24 G N 0.361 109.192 108.800 0.053 0.000 2.325 24 G HA2 0.620 4.580 3.960 -0.000 0.000 0.298 24 G HA3 0.620 4.580 3.960 -0.000 0.000 0.298 24 G C 0.313 175.282 174.900 0.115 0.000 1.134 24 G CA 0.076 45.227 45.100 0.085 0.000 0.876 24 G HN 0.848 nan 8.290 nan 0.000 0.452 25 K N 1.756 122.205 120.400 0.083 0.000 2.258 25 K HA 0.161 4.481 4.320 -0.000 0.000 0.264 25 K C -0.790 175.939 176.600 0.215 0.000 1.007 25 K CA -0.549 55.773 56.287 0.057 0.000 0.941 25 K CB 0.575 33.088 32.500 0.022 0.000 0.966 25 K HN 0.435 nan 8.250 nan 0.000 0.480 26 H N 2.189 121.337 119.070 0.129 0.000 2.767 26 H HA 0.165 4.721 4.556 -0.000 0.000 0.316 26 H C -0.201 175.223 175.328 0.159 0.000 1.059 26 H CA -0.434 55.715 56.048 0.169 0.000 1.461 26 H CB 1.144 31.090 29.762 0.306 0.000 1.475 26 H HN 0.598 nan 8.280 nan 0.000 0.531 27 K N 0.927 121.467 120.400 0.234 0.000 4.253 27 K HA 0.218 4.538 4.320 -0.000 0.000 0.209 27 K C 1.006 177.712 176.600 0.178 0.000 1.106 27 K CA -0.215 56.162 56.287 0.150 0.000 1.876 27 K CB -0.024 32.515 32.500 0.065 0.000 2.732 27 K HN 0.352 nan 8.250 nan 0.000 0.648 28 T N 0.707 115.299 114.554 0.063 0.000 3.366 28 T HA 0.365 4.715 4.350 -0.000 0.000 0.249 28 T C -0.231 174.439 174.700 -0.050 0.000 1.028 28 T CA 0.015 62.164 62.100 0.082 0.000 0.938 28 T CB -0.381 68.501 68.868 0.023 0.000 1.046 28 T HN 0.521 nan 8.240 nan 0.000 0.587 29 G N 1.586 110.276 108.800 -0.183 0.000 2.616 29 G HA2 0.501 4.461 3.960 -0.000 0.000 0.294 29 G HA3 0.501 4.461 3.960 -0.000 0.000 0.294 29 G C -3.464 171.156 174.900 -0.466 0.000 1.489 29 G CA -1.167 43.618 45.100 -0.524 0.000 0.836 29 G HN -0.186 nan 8.290 nan 0.000 0.527 30 P HA 0.189 nan 4.420 nan 0.000 0.272 30 P C -0.075 177.167 177.300 -0.096 0.000 1.240 30 P CA -0.564 62.166 63.100 -0.617 0.000 0.791 30 P CB 0.542 31.947 31.700 -0.493 0.000 0.978 31 N N 0.941 119.637 118.700 -0.007 0.000 2.483 31 N HA 0.009 4.749 4.740 -0.000 0.000 0.264 31 N C 0.302 175.865 175.510 0.088 0.000 1.197 31 N CA 0.024 53.175 53.050 0.168 0.000 0.927 31 N CB -0.202 38.464 38.487 0.298 0.000 1.065 31 N HN 0.288 nan 8.380 nan 0.000 0.461 32 L N 1.509 122.758 121.223 0.044 0.000 2.645 32 L HA 0.015 4.355 4.340 -0.000 0.000 0.235 32 L C 1.094 177.976 176.870 0.019 0.000 1.150 32 L CA -0.028 54.786 54.840 -0.043 0.000 0.911 32 L CB -1.053 40.910 42.059 -0.160 0.000 1.077 32 L HN 0.733 nan 8.230 nan 0.000 0.438 33 H N 0.948 120.025 119.070 0.012 0.000 2.652 33 H HA 0.148 4.704 4.556 -0.000 0.000 0.349 33 H C 0.709 176.067 175.328 0.050 0.000 1.099 33 H CA 0.825 56.887 56.048 0.023 0.000 1.417 33 H CB 1.220 31.000 29.762 0.030 0.000 1.457 33 H HN 0.281 nan 8.280 nan 0.000 0.568 34 G N 4.677 113.082 108.800 -0.658 0.000 2.289 34 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.280 34 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.280 34 G C 0.417 175.244 174.900 -0.121 0.000 1.089 34 G CA 0.455 45.294 45.100 -0.434 0.000 0.939 34 G HN 0.585 nan 8.290 nan 0.000 0.499 35 L N -0.621 120.569 121.223 -0.055 0.000 2.116 35 L HA 0.535 4.875 4.340 -0.000 0.000 0.200 35 L C 1.510 178.289 176.870 -0.152 0.000 1.084 35 L CA 0.901 55.692 54.840 -0.081 0.000 0.766 35 L CB -0.104 41.739 42.059 -0.360 0.000 0.930 35 L HN 0.253 nan 8.230 nan 0.000 0.453 36 F N 1.143 121.077 119.950 -0.027 0.000 2.506 36 F HA 0.404 4.931 4.527 -0.000 0.000 0.369 36 F C 1.281 177.075 175.800 -0.010 0.000 1.114 36 F CA 0.541 58.532 58.000 -0.015 0.000 1.121 36 F CB -0.358 38.609 39.000 -0.056 0.000 1.104 36 F HN 0.264 nan 8.300 nan 0.000 0.564 37 G N 2.214 111.057 108.800 0.072 0.000 2.173 37 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.174 37 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.174 37 G C -0.340 174.547 174.900 -0.021 0.000 1.025 37 G CA -0.874 44.245 45.100 0.031 0.000 0.706 37 G HN 0.618 nan 8.290 nan 0.000 0.499 38 R N -0.768 119.708 120.500 -0.041 0.000 2.740 38 R HA 0.679 5.019 4.340 -0.000 0.000 0.273 38 R C 0.135 176.240 176.300 -0.325 0.000 0.998 38 R CA -0.852 55.168 56.100 -0.134 0.000 0.900 38 R CB 1.210 31.450 30.300 -0.100 0.000 1.223 38 R HN 0.168 nan 8.270 nan 0.000 0.466 39 K N -0.047 120.104 120.400 -0.415 0.000 2.180 39 K HA 0.199 4.519 4.320 -0.000 0.000 0.251 39 K C -0.485 175.479 176.600 -1.059 0.000 1.014 39 K CA -0.066 55.857 56.287 -0.606 0.000 0.913 39 K CB 0.624 32.882 32.500 -0.403 0.000 1.008 39 K HN 0.689 nan 8.250 nan 0.000 0.490 40 T N -0.518 113.365 114.554 -1.119 0.000 2.918 40 T HA 0.327 4.677 4.350 -0.000 0.000 0.302 40 T C 0.911 175.125 174.700 -0.810 0.000 1.045 40 T CA -0.173 61.184 62.100 -1.239 0.000 1.114 40 T CB 1.038 69.472 68.868 -0.723 0.000 0.965 40 T HN 0.805 nan 8.240 nan 0.000 0.540 41 G N 2.202 110.530 108.800 -0.787 0.000 2.198 41 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.260 41 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.260 41 G C 0.596 174.854 174.900 -1.070 0.000 1.025 41 G CA 0.809 45.245 45.100 -1.106 0.000 0.769 41 G HN 1.119 nan 8.290 nan 0.000 0.507 42 Q N 0.133 119.543 119.800 -0.649 0.000 2.033 42 Q HA 0.527 4.867 4.340 -0.000 0.000 0.196 42 Q C 1.801 177.755 176.000 -0.076 0.000 0.970 42 Q CA 1.376 56.977 55.803 -0.336 0.000 0.828 42 Q CB -0.540 28.022 28.738 -0.293 0.000 0.895 42 Q HN 1.714 nan 8.270 nan 0.000 0.440 43 A N 3.941 126.811 122.820 0.084 0.000 2.567 43 A HA 0.095 4.415 4.320 -0.000 0.000 0.263 43 A C -1.883 175.889 177.584 0.313 0.000 1.030 43 A CA -0.438 51.725 52.037 0.210 0.000 0.833 43 A CB -0.868 18.240 19.000 0.179 0.000 0.924 43 A HN 0.477 nan 8.150 nan 0.000 0.518 44 P HA 0.195 nan 4.420 nan 0.000 0.260 44 P C 0.895 178.410 177.300 0.358 0.000 1.207 44 P CA 1.337 64.591 63.100 0.257 0.000 0.780 44 P CB 0.549 32.350 31.700 0.168 0.000 0.789 45 G N 2.728 111.738 108.800 0.351 0.000 2.480 45 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.193 45 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.193 45 G C -0.419 174.706 174.900 0.376 0.000 1.004 45 G CA -0.591 44.722 45.100 0.354 0.000 0.696 45 G HN 0.482 nan 8.290 nan 0.000 0.478 46 F N 2.419 122.431 119.950 0.104 0.000 2.399 46 F HA 0.666 5.193 4.527 -0.000 0.000 0.328 46 F C 0.477 176.090 175.800 -0.312 0.000 1.084 46 F CA -0.069 57.802 58.000 -0.215 0.000 1.053 46 F CB 1.961 40.532 39.000 -0.715 0.000 1.209 46 F HN -0.092 nan 8.300 nan 0.000 0.502 47 T N 5.206 119.379 114.554 -0.635 0.000 3.151 47 T HA 0.233 4.583 4.350 -0.000 0.000 0.332 47 T C -0.577 174.001 174.700 -0.202 0.000 1.245 47 T CA -0.020 61.875 62.100 -0.342 0.000 1.019 47 T CB -0.832 67.824 68.868 -0.353 0.000 1.109 47 T HN 0.300 nan 8.240 nan 0.000 0.621 48 Y N 1.895 122.316 120.300 0.203 0.000 2.296 48 Y HA 0.296 4.846 4.550 -0.000 0.000 0.343 48 Y C 1.818 177.799 175.900 0.134 0.000 1.292 48 Y CA -0.536 57.709 58.100 0.242 0.000 1.490 48 Y CB 0.442 39.002 38.460 0.168 0.000 1.359 48 Y HN 0.432 nan 8.280 nan 0.000 0.599 49 T N -2.345 112.402 114.554 0.322 0.000 2.934 49 T HA 0.200 4.550 4.350 -0.000 0.000 0.283 49 T C -0.601 174.187 174.700 0.147 0.000 1.005 49 T CA -1.089 61.126 62.100 0.190 0.000 1.041 49 T CB 1.217 70.187 68.868 0.170 0.000 1.042 49 T HN 0.587 nan 8.240 nan 0.000 0.505 50 D N 0.883 121.343 120.400 0.100 0.000 2.551 50 D HA 0.516 5.156 4.640 -0.000 0.000 0.223 50 D C 0.721 177.061 176.300 0.066 0.000 1.144 50 D CA 0.295 54.336 54.000 0.069 0.000 1.025 50 D CB -0.828 40.003 40.800 0.052 0.000 1.085 50 D HN 0.793 nan 8.370 nan 0.000 0.506 51 A N 3.360 126.221 122.820 0.069 0.000 2.011 51 A HA -0.118 4.202 4.320 -0.000 0.000 0.183 51 A C 1.642 179.265 177.584 0.065 0.000 2.000 51 A CA 0.161 52.240 52.037 0.070 0.000 1.623 51 A CB -0.721 18.334 19.000 0.092 0.000 1.510 51 A HN 0.464 nan 8.150 nan 0.000 0.297 52 N N 0.855 119.604 118.700 0.083 0.000 2.305 52 N HA -0.065 4.675 4.740 -0.000 0.000 0.179 52 N C 1.318 176.777 175.510 -0.086 0.000 1.019 52 N CA 1.871 54.952 53.050 0.052 0.000 0.869 52 N CB -0.291 38.286 38.487 0.151 0.000 1.000 52 N HN 0.304 nan 8.380 nan 0.000 0.431 53 K N 1.025 121.353 120.400 -0.120 0.000 2.211 53 K HA 0.071 4.391 4.320 -0.000 0.000 0.203 53 K C 1.034 177.528 176.600 -0.175 0.000 1.050 53 K CA 1.145 57.285 56.287 -0.245 0.000 0.945 53 K CB -0.486 31.883 32.500 -0.220 0.000 0.732 53 K HN 0.421 nan 8.250 nan 0.000 0.451 54 N N -0.065 118.580 118.700 -0.093 0.000 2.467 54 N HA -0.040 4.700 4.740 -0.000 0.000 0.184 54 N C 1.206 176.676 175.510 -0.066 0.000 1.106 54 N CA 0.033 53.043 53.050 -0.067 0.000 0.892 54 N CB 0.120 38.593 38.487 -0.024 0.000 0.969 54 N HN 0.130 nan 8.380 nan 0.000 0.454 55 K N 1.401 121.752 120.400 -0.081 0.000 2.211 55 K HA -0.060 4.260 4.320 -0.000 0.000 0.203 55 K C 0.770 177.297 176.600 -0.122 0.000 1.050 55 K CA 0.565 56.810 56.287 -0.070 0.000 0.945 55 K CB -0.180 32.278 32.500 -0.070 0.000 0.732 55 K HN 0.199 nan 8.250 nan 0.000 0.451 56 G N 2.633 111.322 108.800 -0.185 0.000 2.421 56 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.300 56 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.300 56 G C 0.036 174.802 174.900 -0.223 0.000 0.974 56 G CA 1.008 45.981 45.100 -0.211 0.000 1.062 56 G HN 0.583 nan 8.290 nan 0.000 0.514 57 I N -3.446 116.943 120.570 -0.302 0.000 2.846 57 I HA 0.804 4.974 4.170 -0.000 0.000 0.307 57 I C 0.315 176.215 176.117 -0.361 0.000 1.053 57 I CA -1.202 59.940 61.300 -0.264 0.000 1.050 57 I CB 1.943 39.821 38.000 -0.202 0.000 1.239 57 I HN -0.039 nan 8.210 nan 0.000 0.439 58 T N 2.908 117.329 114.554 -0.221 0.000 2.919 58 T HA 0.145 4.495 4.350 -0.000 0.000 0.302 58 T C -0.858 173.820 174.700 -0.037 0.000 1.031 58 T CA 0.247 62.242 62.100 -0.174 0.000 1.127 58 T CB 0.287 69.101 68.868 -0.090 0.000 0.952 58 T HN 0.394 nan 8.240 nan 0.000 0.540 59 W N 4.953 126.108 121.300 -0.241 0.000 2.316 59 W HA 0.418 5.079 4.660 0.000 0.000 0.339 59 W C 0.513 176.852 176.519 -0.301 0.000 1.002 59 W CA -0.907 56.242 57.345 -0.326 0.000 1.465 59 W CB -0.118 29.085 29.460 -0.428 0.000 1.300 59 W HN 0.446 nan 8.180 nan 0.000 0.378 60 K N 1.673 122.071 120.400 -0.003 0.000 2.352 60 K HA 0.253 4.573 4.320 -0.000 0.000 0.240 60 K C 0.707 177.334 176.600 0.045 0.000 1.017 60 K CA -0.350 55.961 56.287 0.039 0.000 0.851 60 K CB 1.867 34.401 32.500 0.057 0.000 1.261 60 K HN 0.192 nan 8.250 nan 0.000 0.451 61 E N 1.034 121.333 120.200 0.165 0.000 2.035 61 E HA -0.250 4.100 4.350 -0.000 0.000 0.204 61 E C 1.321 177.977 176.600 0.092 0.000 1.025 61 E CA 2.343 58.842 56.400 0.166 0.000 0.835 61 E CB 0.044 29.824 29.700 0.134 0.000 0.764 61 E HN 0.521 nan 8.360 nan 0.000 0.457 62 E N -0.655 119.589 120.200 0.073 0.000 2.158 62 E HA -0.009 4.341 4.350 -0.000 0.000 0.191 62 E C 0.380 177.018 176.600 0.064 0.000 0.982 62 E CA 0.763 57.203 56.400 0.068 0.000 0.823 62 E CB 0.179 29.918 29.700 0.065 0.000 0.766 62 E HN -0.008 nan 8.360 nan 0.000 0.468 63 T N 0.295 114.871 114.554 0.037 0.000 3.016 63 T HA 0.418 4.768 4.350 -0.000 0.000 0.335 63 T C 0.170 174.846 174.700 -0.039 0.000 1.176 63 T CA -0.118 61.988 62.100 0.010 0.000 0.987 63 T CB -0.404 68.448 68.868 -0.028 0.000 1.073 63 T HN 0.134 nan 8.240 nan 0.000 0.547 64 L N 3.533 124.761 121.223 0.008 0.000 1.016 64 L HA -0.052 4.288 4.340 -0.000 0.000 0.502 64 L C 1.191 178.131 176.870 0.118 0.000 0.792 64 L CA -0.020 54.835 54.840 0.026 0.000 1.968 64 L CB -0.875 41.044 42.059 -0.234 0.000 1.286 64 L HN 0.507 nan 8.230 nan 0.000 0.414 65 M N 0.174 119.840 119.600 0.110 0.000 2.476 65 M HA 0.093 4.573 4.480 -0.000 0.000 0.262 65 M C 1.649 178.032 176.300 0.139 0.000 1.111 65 M CA 1.503 56.871 55.300 0.113 0.000 1.127 65 M CB -0.065 32.591 32.600 0.094 0.000 1.376 65 M HN 0.216 nan 8.290 nan 0.000 0.465 66 E N -1.582 118.729 120.200 0.186 0.000 2.201 66 E HA -0.111 4.239 4.350 -0.000 0.000 0.193 66 E C 1.622 178.427 176.600 0.341 0.000 0.957 66 E CA 0.343 56.896 56.400 0.255 0.000 0.858 66 E CB 0.078 29.985 29.700 0.345 0.000 0.816 66 E HN 0.487 nan 8.360 nan 0.000 0.475 67 Y N 0.957 121.374 120.300 0.196 0.000 2.293 67 Y HA -0.155 4.395 4.550 0.000 0.000 0.291 67 Y C 1.883 177.864 175.900 0.135 0.000 1.137 67 Y CA 0.689 58.896 58.100 0.178 0.000 1.202 67 Y CB 0.066 38.551 38.460 0.042 0.000 0.990 67 Y HN -0.000 nan 8.280 nan 0.000 0.537 68 L N 1.176 122.507 121.223 0.180 0.000 2.275 68 L HA -0.123 4.217 4.340 -0.000 0.000 0.215 68 L C 2.383 179.283 176.870 0.050 0.000 1.119 68 L CA 2.007 56.903 54.840 0.093 0.000 0.790 68 L CB -0.919 41.232 42.059 0.155 0.000 0.919 68 L HN 0.532 nan 8.230 nan 0.000 0.443 69 E N -0.753 119.478 120.200 0.051 0.000 2.016 69 E HA -0.138 4.212 4.350 -0.000 0.000 0.190 69 E C 0.460 177.036 176.600 -0.039 0.000 0.985 69 E CA 0.788 57.196 56.400 0.014 0.000 0.802 69 E CB 0.146 29.864 29.700 0.030 0.000 0.762 69 E HN 0.258 nan 8.360 nan 0.000 0.448 70 N N -0.138 118.544 118.700 -0.030 0.000 2.576 70 N HA 0.198 4.938 4.740 -0.000 0.000 0.269 70 N C -2.410 173.039 175.510 -0.102 0.000 1.058 70 N CA -1.553 51.459 53.050 -0.063 0.000 0.860 70 N CB 1.905 40.377 38.487 -0.025 0.000 1.249 70 N HN -0.015 nan 8.380 nan 0.000 0.525 71 P HA -0.072 nan 4.420 nan 0.000 0.223 71 P C 1.076 178.350 177.300 -0.043 0.000 1.151 71 P CA 1.116 63.942 63.100 -0.457 0.000 0.787 71 P CB 0.454 31.879 31.700 -0.458 0.000 0.788 72 K N -0.053 120.343 120.400 -0.007 0.000 2.211 72 K HA 0.014 4.334 4.320 -0.000 0.000 0.201 72 K C 1.972 178.616 176.600 0.074 0.000 1.052 72 K CA 0.792 57.109 56.287 0.051 0.000 0.973 72 K CB -0.348 32.165 32.500 0.022 0.000 0.766 72 K HN 0.036 nan 8.250 nan 0.000 0.466 73 K N 0.917 121.352 120.400 0.059 0.000 2.007 73 K HA -0.118 4.202 4.320 -0.000 0.000 0.206 73 K C 1.832 178.502 176.600 0.117 0.000 1.047 73 K CA 0.942 57.259 56.287 0.050 0.000 0.937 73 K CB -0.327 32.171 32.500 -0.003 0.000 0.718 73 K HN 0.183 nan 8.250 nan 0.000 0.438 74 Y N 0.226 120.585 120.300 0.100 0.000 2.509 74 Y HA 0.109 4.659 4.550 -0.000 0.000 0.293 74 Y C 0.029 176.035 175.900 0.177 0.000 1.133 74 Y CA 0.159 58.350 58.100 0.151 0.000 1.283 74 Y CB 0.528 39.118 38.460 0.216 0.000 1.001 74 Y HN 0.008 nan 8.280 nan 0.000 0.555 75 I N 2.088 122.880 120.570 0.369 0.000 2.540 75 I HA 0.229 4.399 4.170 -0.000 0.000 0.280 75 I C -2.583 173.651 176.117 0.195 0.000 1.083 75 I CA -2.122 59.346 61.300 0.280 0.000 1.080 75 I CB 1.885 40.078 38.000 0.322 0.000 1.205 75 I HN -0.200 nan 8.210 nan 0.000 0.459 76 P HA 0.121 nan 4.420 nan 0.000 0.274 76 P C 0.629 177.990 177.300 0.102 0.000 1.231 76 P CA 0.311 63.474 63.100 0.105 0.000 0.790 76 P CB 1.023 32.773 31.700 0.083 0.000 0.951 77 G N 0.594 109.445 108.800 0.086 0.000 2.366 77 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.299 77 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.299 77 G C 0.273 175.236 174.900 0.104 0.000 1.020 77 G CA 0.591 45.740 45.100 0.083 0.000 1.026 77 G HN 0.859 nan 8.290 nan 0.000 0.512 78 T N -1.892 112.735 114.554 0.122 0.000 2.936 78 T HA 0.627 4.977 4.350 -0.000 0.000 0.282 78 T C 1.159 175.940 174.700 0.136 0.000 1.003 78 T CA -0.434 61.757 62.100 0.152 0.000 1.005 78 T CB 1.232 70.218 68.868 0.196 0.000 1.097 78 T HN 0.125 nan 8.240 nan 0.000 0.532 79 K N 1.586 122.079 120.400 0.155 0.000 2.399 79 K HA 0.366 4.686 4.320 -0.000 0.000 0.204 79 K C 0.437 177.115 176.600 0.130 0.000 1.023 79 K CA -0.081 56.285 56.287 0.133 0.000 1.127 79 K CB -0.224 32.364 32.500 0.147 0.000 0.856 79 K HN 0.583 nan 8.250 nan 0.000 0.514 80 M N 3.005 122.696 119.600 0.152 0.000 2.383 80 M HA 0.173 4.653 4.480 -0.000 0.000 0.337 80 M C -0.288 176.095 176.300 0.139 0.000 1.422 80 M CA -0.233 55.161 55.300 0.157 0.000 1.333 80 M CB 0.167 32.897 32.600 0.216 0.000 1.488 80 M HN 0.023 nan 8.290 nan 0.000 0.454 81 I N 2.914 123.557 120.570 0.122 0.000 2.227 81 I HA 0.323 4.493 4.170 -0.000 0.000 0.297 81 I C -1.642 174.584 176.117 0.180 0.000 1.173 81 I CA 0.058 61.422 61.300 0.107 0.000 1.356 81 I CB -1.310 36.730 38.000 0.068 0.000 1.485 81 I HN 0.584 nan 8.210 nan 0.000 0.604 82 F N 4.042 123.976 119.950 -0.026 0.000 2.588 82 F HA 0.644 5.171 4.527 -0.000 0.000 0.318 82 F C 0.618 176.383 175.800 -0.059 0.000 1.155 82 F CA -0.886 57.089 58.000 -0.042 0.000 0.967 82 F CB 2.373 41.347 39.000 -0.042 0.000 1.236 82 F HN 0.385 nan 8.300 nan 0.000 0.455 83 A N 3.750 126.173 122.820 -0.662 0.000 2.206 83 A HA 0.501 4.821 4.320 -0.000 0.000 0.211 83 A C 1.108 178.398 177.584 -0.489 0.000 1.158 83 A CA 0.726 52.488 52.037 -0.459 0.000 0.761 83 A CB -1.314 17.470 19.000 -0.360 0.000 0.801 83 A HN 1.964 nan 8.150 nan 0.000 0.473 84 G N -1.202 107.103 108.800 -0.825 0.000 2.716 84 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.686 84 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.686 84 G C -0.607 174.156 174.900 -0.228 0.000 1.337 84 G CA -0.319 44.575 45.100 -0.343 0.000 0.829 84 G HN 0.514 nan 8.290 nan 0.000 0.599 85 I N 1.767 122.359 120.570 0.036 0.000 2.365 85 I HA 0.346 4.516 4.170 -0.000 0.000 0.291 85 I C 1.372 177.500 176.117 0.019 0.000 1.004 85 I CA -0.662 60.670 61.300 0.053 0.000 1.311 85 I CB 1.559 39.643 38.000 0.140 0.000 1.401 85 I HN 0.472 nan 8.210 nan 0.000 0.491 86 K N 4.133 124.531 120.400 -0.003 0.000 2.242 86 K HA 0.150 4.470 4.320 -0.000 0.000 0.200 86 K C 0.766 177.375 176.600 0.015 0.000 1.050 86 K CA 0.439 56.725 56.287 -0.002 0.000 0.981 86 K CB -0.072 32.415 32.500 -0.021 0.000 0.795 86 K HN 0.421 nan 8.250 nan 0.000 0.477 87 K N 1.542 121.954 120.400 0.020 0.000 2.276 87 K HA 0.024 4.344 4.320 -0.000 0.000 0.259 87 K C 1.048 177.671 176.600 0.037 0.000 1.001 87 K CA 0.230 56.532 56.287 0.025 0.000 0.927 87 K CB 0.687 33.201 32.500 0.024 0.000 0.969 87 K HN -0.159 nan 8.250 nan 0.000 0.490 88 K N 0.192 120.613 120.400 0.035 0.000 2.202 88 K HA -0.025 4.295 4.320 -0.000 0.000 0.201 88 K C 1.701 178.326 176.600 0.043 0.000 1.051 88 K CA 0.967 57.278 56.287 0.041 0.000 0.977 88 K CB 0.265 32.786 32.500 0.036 0.000 0.792 88 K HN 0.615 nan 8.250 nan 0.000 0.469 89 T N 1.126 115.701 114.554 0.035 0.000 2.788 89 T HA -0.173 4.177 4.350 -0.000 0.000 0.268 89 T C 1.623 176.347 174.700 0.041 0.000 1.044 89 T CA 1.333 63.454 62.100 0.034 0.000 1.139 89 T CB -0.068 68.815 68.868 0.026 0.000 0.867 89 T HN 0.341 nan 8.240 nan 0.000 0.454 90 E N 0.730 120.957 120.200 0.045 0.000 2.112 90 E HA -0.072 4.278 4.350 -0.000 0.000 0.190 90 E C 2.464 179.107 176.600 0.072 0.000 0.979 90 E CA 0.441 56.873 56.400 0.054 0.000 0.814 90 E CB 0.102 29.834 29.700 0.053 0.000 0.762 90 E HN 0.283 nan 8.360 nan 0.000 0.460 91 R N 0.471 121.016 120.500 0.075 0.000 2.115 91 R HA -0.091 4.249 4.340 -0.000 0.000 0.230 91 R C 2.160 178.512 176.300 0.087 0.000 1.111 91 R CA 0.926 57.080 56.100 0.090 0.000 0.976 91 R CB -0.175 30.177 30.300 0.087 0.000 0.870 91 R HN 0.304 nan 8.270 nan 0.000 0.445 92 E N 0.490 120.732 120.200 0.070 0.000 2.072 92 E HA -0.164 4.186 4.350 -0.000 0.000 0.191 92 E C 1.228 177.866 176.600 0.064 0.000 0.985 92 E CA 1.144 57.581 56.400 0.062 0.000 0.801 92 E CB 0.131 29.860 29.700 0.047 0.000 0.750 92 E HN 0.195 nan 8.360 nan 0.000 0.452 93 D N 0.271 120.709 120.400 0.064 0.000 2.224 93 D HA -0.090 4.550 4.640 -0.000 0.000 0.205 93 D C 1.810 178.171 176.300 0.101 0.000 0.965 93 D CA 0.322 54.363 54.000 0.067 0.000 0.852 93 D CB 0.081 40.910 40.800 0.049 0.000 0.947 93 D HN 0.179 nan 8.370 nan 0.000 0.494 94 L N 0.270 121.563 121.223 0.117 0.000 2.131 94 L HA -0.003 4.337 4.340 -0.000 0.000 0.206 94 L C 2.127 179.115 176.870 0.196 0.000 1.087 94 L CA 0.639 55.581 54.840 0.172 0.000 0.767 94 L CB -0.058 42.098 42.059 0.160 0.000 0.917 94 L HN -0.039 nan 8.230 nan 0.000 0.441 95 I N 0.018 120.677 120.570 0.149 0.000 2.315 95 I HA -0.253 3.917 4.170 -0.000 0.000 0.248 95 I C 2.751 178.905 176.117 0.060 0.000 1.117 95 I CA 1.031 62.426 61.300 0.158 0.000 1.404 95 I CB -0.305 37.785 38.000 0.150 0.000 1.071 95 I HN 0.266 nan 8.210 nan 0.000 0.419 96 A N 0.383 123.227 122.820 0.041 0.000 1.865 96 A HA -0.311 4.009 4.320 -0.000 0.000 0.217 96 A C 2.298 179.850 177.584 -0.055 0.000 1.191 96 A CA 1.893 53.916 52.037 -0.022 0.000 0.623 96 A CB -1.183 17.828 19.000 0.018 0.000 0.826 96 A HN 0.558 nan 8.150 nan 0.000 0.444 97 Y N -0.225 120.026 120.300 -0.081 0.000 2.114 97 Y HA -0.190 4.360 4.550 0.000 0.000 0.284 97 Y C 2.016 177.825 175.900 -0.152 0.000 1.143 97 Y CA 1.883 59.925 58.100 -0.097 0.000 1.135 97 Y CB -0.379 38.049 38.460 -0.054 0.000 0.980 97 Y HN 0.198 nan 8.280 nan 0.000 0.499 98 L N 1.765 122.839 121.223 -0.248 0.000 2.013 98 L HA -0.287 4.053 4.340 -0.000 0.000 0.212 98 L C 2.642 179.253 176.870 -0.430 0.000 1.073 98 L CA 2.389 57.066 54.840 -0.272 0.000 0.753 98 L CB -1.039 41.117 42.059 0.162 0.000 0.890 98 L HN 0.361 nan 8.230 nan 0.000 0.432 99 K N 0.132 120.027 120.400 -0.841 0.000 2.280 99 K HA -0.244 4.076 4.320 -0.000 0.000 0.202 99 K C 2.000 178.262 176.600 -0.562 0.000 1.047 99 K CA 1.765 57.339 56.287 -1.189 0.000 0.942 99 K CB -0.063 31.726 32.500 -1.184 0.000 0.739 99 K HN 0.438 nan 8.250 nan 0.000 0.457 100 K N 0.213 120.341 120.400 -0.453 0.000 2.057 100 K HA 0.062 4.382 4.320 -0.000 0.000 0.209 100 K C 2.163 178.563 176.600 -0.333 0.000 1.028 100 K CA 0.900 56.991 56.287 -0.327 0.000 0.950 100 K CB -0.315 32.014 32.500 -0.286 0.000 0.784 100 K HN 0.062 nan 8.250 nan 0.000 0.448 101 A N 0.764 123.262 122.820 -0.535 0.000 2.024 101 A HA -0.124 4.196 4.320 -0.000 0.000 0.220 101 A C 1.890 179.293 177.584 -0.301 0.000 1.164 101 A CA 2.150 53.880 52.037 -0.511 0.000 0.643 101 A CB -1.003 17.408 19.000 -0.982 0.000 0.806 101 A HN 0.678 nan 8.150 nan 0.000 0.451 102 T N -3.308 111.104 114.554 -0.237 0.000 3.235 102 T HA 0.207 4.557 4.350 -0.000 0.000 0.251 102 T C 0.659 175.427 174.700 0.113 0.000 1.060 102 T CA 0.637 62.719 62.100 -0.030 0.000 0.949 102 T CB -0.238 68.654 68.868 0.041 0.000 1.020 102 T HN 0.639 nan 8.240 nan 0.000 0.564 103 N N -0.095 118.651 118.700 0.076 0.000 2.591 103 N HA 0.188 4.928 4.740 -0.000 0.000 0.275 103 N C -0.250 175.316 175.510 0.093 0.000 0.863 103 N CA -0.021 53.115 53.050 0.143 0.000 1.019 103 N CB 1.014 39.513 38.487 0.019 0.000 1.674 103 N HN 0.300 nan 8.380 nan 0.000 1.001 104 E N 0.000 120.190 120.200 -0.016 0.000 2.725 104 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 104 E CA 0.000 56.375 56.400 -0.041 0.000 0.976 104 E CB 0.000 29.689 29.700 -0.019 0.000 0.812 104 E HN 0.000 nan 8.360 nan 0.000 0.440