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 1s6v_1_B DATA FIRST_RESID -5 DATA SEQUENCE AEFKAXGSAK KGATLFKTRC LQCHTVEKGG PHKVGPNLHG IFGRHSGQAE DATA SEQUENCE GYSYTDANIK KNVLWDENNM SEYLTNPKKY IPGTKMCFGG LKKEKDRNDL DATA SEQUENCE ITYLKKATE 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 -5 A HA 0.000 nan 4.320 nan 0.000 0.244 -5 A C 0.000 177.637 177.584 0.088 0.000 1.274 -5 A CA 0.000 52.080 52.037 0.072 0.000 0.836 -5 A CB 0.000 19.045 19.000 0.075 0.000 0.831 -4 E N 1.684 121.937 120.200 0.088 0.000 2.235 -4 E HA 0.473 4.823 4.350 -0.000 0.000 0.252 -4 E C -1.228 175.446 176.600 0.123 0.000 0.886 -4 E CA -0.580 55.880 56.400 0.099 0.000 0.767 -4 E CB 0.840 30.573 29.700 0.056 0.000 1.205 -4 E HN 0.642 nan 8.360 nan 0.000 0.421 -3 F N 4.406 124.366 119.950 0.015 0.000 2.563 -3 F HA 0.177 4.704 4.527 -0.000 0.000 0.363 -3 F C -0.560 175.238 175.800 -0.005 0.000 1.123 -3 F CA 0.298 58.302 58.000 0.007 0.000 1.307 -3 F CB 0.480 39.477 39.000 -0.005 0.000 1.115 -3 F HN 0.194 nan 8.300 nan 0.000 0.592 -2 K N 5.511 125.301 120.400 -1.017 0.000 2.507 -2 K HA 0.524 4.844 4.320 -0.000 0.000 0.251 -2 K C -0.276 175.582 176.600 -1.235 0.000 0.943 -2 K CA -0.572 55.193 56.287 -0.870 0.000 0.794 -2 K CB 1.554 33.830 32.500 -0.372 0.000 1.188 -2 K HN 0.807 nan 8.250 nan 0.000 0.428 2 S N 0.363 116.096 115.700 0.055 0.000 2.410 2 S HA 0.553 5.023 4.470 -0.000 0.000 0.304 2 S C 1.462 176.119 174.600 0.095 0.000 1.095 2 S CA 0.743 58.979 58.200 0.060 0.000 1.089 2 S CB 0.848 64.073 63.200 0.041 0.000 0.968 2 S HN 1.682 nan 8.310 nan 0.000 0.480 3 A N 5.658 128.544 122.820 0.109 0.000 1.940 3 A HA -0.097 4.223 4.320 -0.000 0.000 0.219 3 A C 2.119 179.797 177.584 0.157 0.000 1.176 3 A CA 1.718 53.858 52.037 0.172 0.000 0.631 3 A CB -0.543 18.544 19.000 0.145 0.000 0.814 3 A HN 0.867 nan 8.150 nan 0.000 0.446 4 K N -0.296 120.156 120.400 0.086 0.000 2.026 4 K HA -0.215 4.105 4.320 -0.000 0.000 0.208 4 K C 2.122 178.725 176.600 0.006 0.000 1.048 4 K CA 1.846 58.159 56.287 0.043 0.000 0.929 4 K CB -0.142 32.377 32.500 0.031 0.000 0.713 4 K HN 0.269 nan 8.250 nan 0.000 0.439 5 K N 0.315 120.728 120.400 0.021 0.000 2.148 5 K HA -0.042 4.278 4.320 -0.000 0.000 0.204 5 K C 1.854 178.453 176.600 -0.002 0.000 1.050 5 K CA 1.654 57.947 56.287 0.010 0.000 0.942 5 K CB -0.645 31.870 32.500 0.025 0.000 0.724 5 K HN 0.303 nan 8.250 nan 0.000 0.446 6 G N -0.050 108.769 108.800 0.031 0.000 2.408 6 G HA2 -0.203 3.756 3.960 -0.000 0.000 0.217 6 G HA3 -0.203 3.756 3.960 -0.000 0.000 0.217 6 G C 1.626 176.386 174.900 -0.232 0.000 1.150 6 G CA 0.837 45.964 45.100 0.045 0.000 0.776 6 G HN 0.425 nan 8.290 nan 0.000 0.542 7 A N 0.369 122.906 122.820 -0.472 0.000 1.902 7 A HA -0.018 4.302 4.320 -0.000 0.000 0.217 7 A C 2.525 179.888 177.584 -0.368 0.000 1.181 7 A CA 2.433 53.913 52.037 -0.928 0.000 0.623 7 A CB -0.897 17.803 19.000 -0.500 0.000 0.818 7 A HN 0.289 nan 8.150 nan 0.000 0.443 8 T N 0.436 114.887 114.554 -0.172 0.000 2.777 8 T HA -0.064 4.286 4.350 -0.000 0.000 0.266 8 T C 1.816 176.484 174.700 -0.053 0.000 1.040 8 T CA 1.400 63.452 62.100 -0.079 0.000 1.141 8 T CB -0.379 68.465 68.868 -0.040 0.000 0.868 8 T HN 0.361 nan 8.240 nan 0.000 0.444 9 L N -0.157 121.042 121.223 -0.041 0.000 2.012 9 L HA -0.070 4.270 4.340 -0.000 0.000 0.210 9 L C 2.247 179.102 176.870 -0.024 0.000 1.073 9 L CA 1.477 56.313 54.840 -0.005 0.000 0.748 9 L CB -0.579 41.501 42.059 0.034 0.000 0.891 9 L HN 0.189 nan 8.230 nan 0.000 0.431 10 F N 0.968 120.816 119.950 -0.171 0.000 2.069 10 F HA -0.279 4.248 4.527 -0.000 0.000 0.298 10 F C 2.497 178.233 175.800 -0.107 0.000 1.113 10 F CA 1.781 59.694 58.000 -0.145 0.000 1.214 10 F CB -0.127 38.749 39.000 -0.207 0.000 0.978 10 F HN -0.117 nan 8.300 nan 0.000 0.474 11 K N -0.676 119.757 120.400 0.055 0.000 2.063 11 K HA -0.193 4.127 4.320 -0.000 0.000 0.208 11 K C 2.001 178.563 176.600 -0.063 0.000 1.048 11 K CA 2.222 58.520 56.287 0.020 0.000 0.928 11 K CB -0.751 31.762 32.500 0.022 0.000 0.713 11 K HN 0.478 nan 8.250 nan 0.000 0.442 12 T N -1.318 113.200 114.554 -0.060 0.000 3.014 12 T HA 0.078 4.428 4.350 -0.000 0.000 0.263 12 T C 1.751 176.416 174.700 -0.057 0.000 1.078 12 T CA 0.314 62.387 62.100 -0.044 0.000 1.135 12 T CB 0.186 69.045 68.868 -0.016 0.000 0.895 12 T HN -0.019 nan 8.240 nan 0.000 0.480 13 R N -0.346 120.088 120.500 -0.110 0.000 2.316 13 R HA 0.433 4.773 4.340 -0.000 0.000 0.201 13 R C 1.818 177.930 176.300 -0.313 0.000 0.888 13 R CA 0.296 56.339 56.100 -0.094 0.000 1.041 13 R CB -0.708 29.603 30.300 0.018 0.000 1.115 13 R HN 0.479 nan 8.270 nan 0.000 0.559 14 C N -0.388 118.586 119.300 -0.543 0.000 2.735 14 C HA 0.241 4.701 4.460 -0.000 0.000 0.444 14 C C 2.249 176.859 174.990 -0.634 0.000 1.331 14 C CA -0.470 58.097 59.018 -0.751 0.000 2.225 14 C CB -0.654 26.252 27.740 -1.390 0.000 2.917 14 C HN 0.211 nan 8.230 nan 0.000 0.567 15 L N 2.039 122.871 121.223 -0.653 0.000 2.129 15 L HA -0.217 4.123 4.340 -0.000 0.000 0.212 15 L C 2.408 179.220 176.870 -0.097 0.000 1.087 15 L CA 1.949 56.667 54.840 -0.204 0.000 0.757 15 L CB -0.818 41.233 42.059 -0.013 0.000 0.896 15 L HN 0.348 nan 8.230 nan 0.000 0.434 16 Q N -1.428 118.296 119.800 -0.127 0.000 2.118 16 Q HA -0.243 4.097 4.340 -0.000 0.000 0.211 16 Q C 2.108 178.053 176.000 -0.092 0.000 0.998 16 Q CA 2.749 58.503 55.803 -0.081 0.000 0.872 16 Q CB -0.492 28.202 28.738 -0.074 0.000 0.925 16 Q HN 0.638 nan 8.270 nan 0.000 0.414 17 C N -1.523 117.683 119.300 -0.156 0.000 3.392 17 C HA 0.306 4.766 4.460 -0.000 0.000 0.301 17 C C 0.143 174.897 174.990 -0.392 0.000 1.354 17 C CA -0.667 58.194 59.018 -0.263 0.000 1.732 17 C CB -0.433 27.093 27.740 -0.358 0.000 2.269 17 C HN 0.377 nan 8.230 nan 0.000 0.673 18 H N 0.627 119.668 119.070 -0.049 0.000 2.851 18 H HA 0.464 5.020 4.556 -0.000 0.000 0.372 18 H C -0.430 175.016 175.328 0.196 0.000 1.158 18 H CA 0.211 56.289 56.048 0.050 0.000 1.159 18 H CB 2.109 31.911 29.762 0.067 0.000 1.757 18 H HN 0.228 nan 8.280 nan 0.000 0.546 19 T N -1.637 113.103 114.554 0.310 0.000 2.950 19 T HA 0.420 4.769 4.350 -0.000 0.000 0.288 19 T C 1.046 175.863 174.700 0.194 0.000 1.035 19 T CA -0.531 61.716 62.100 0.245 0.000 1.028 19 T CB 1.502 70.447 68.868 0.128 0.000 1.109 19 T HN 0.385 nan 8.240 nan 0.000 0.514 20 V N -2.494 117.466 119.914 0.077 0.000 3.612 20 V HA 0.291 4.411 4.120 -0.000 0.000 0.268 20 V C 0.783 176.899 176.094 0.036 0.000 1.365 20 V CA -0.203 62.081 62.300 -0.026 0.000 1.044 20 V CB -0.492 31.171 31.823 -0.268 0.000 0.820 20 V HN 0.986 nan 8.190 nan 0.000 0.444 21 E N 2.473 122.692 120.200 0.031 0.000 2.398 21 E HA 0.028 4.378 4.350 -0.000 0.000 0.263 21 E C -0.069 176.494 176.600 -0.061 0.000 1.046 21 E CA -0.479 55.928 56.400 0.013 0.000 0.908 21 E CB 1.107 30.798 29.700 -0.015 0.000 0.963 21 E HN 0.578 nan 8.360 nan 0.000 0.431 22 K N 1.190 121.417 120.400 -0.288 0.000 2.472 22 K HA 0.094 4.414 4.320 -0.000 0.000 0.280 22 K C 0.853 177.263 176.600 -0.317 0.000 1.028 22 K CA 1.031 56.866 56.287 -0.753 0.000 1.045 22 K CB -0.353 31.592 32.500 -0.925 0.000 0.902 22 K HN 0.787 nan 8.250 nan 0.000 0.478 23 G N 2.599 111.263 108.800 -0.226 0.000 2.179 23 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.260 23 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.260 23 G C 0.472 175.308 174.900 -0.106 0.000 0.977 23 G CA -0.025 44.995 45.100 -0.133 0.000 0.641 23 G HN 1.022 nan 8.290 nan 0.000 0.533 24 G N 0.690 109.439 108.800 -0.085 0.000 2.690 24 G HA2 0.468 4.428 3.960 -0.000 0.000 0.239 24 G HA3 0.468 4.428 3.960 -0.000 0.000 0.239 24 G C -1.314 173.530 174.900 -0.094 0.000 1.233 24 G CA 0.165 45.233 45.100 -0.054 0.000 0.847 24 G HN 0.410 nan 8.290 nan 0.000 0.588 25 P HA 0.190 nan 4.420 nan 0.000 0.281 25 P C -0.523 176.740 177.300 -0.061 0.000 1.249 25 P CA -0.453 62.578 63.100 -0.115 0.000 0.810 25 P CB 1.058 32.733 31.700 -0.042 0.000 1.008 26 H N 1.292 120.399 119.070 0.062 0.000 2.607 26 H HA 0.345 4.901 4.556 -0.000 0.000 0.367 26 H C 0.893 176.258 175.328 0.062 0.000 1.181 26 H CA 0.248 56.345 56.048 0.082 0.000 1.402 26 H CB 0.949 30.824 29.762 0.190 0.000 1.474 26 H HN 0.422 nan 8.280 nan 0.000 0.596 27 K N 0.070 120.579 120.400 0.181 0.000 1.785 27 K HA 0.189 4.509 4.320 -0.000 0.000 0.302 27 K C 1.528 178.174 176.600 0.076 0.000 0.913 27 K CA -0.575 55.761 56.287 0.082 0.000 0.566 27 K CB 0.193 32.704 32.500 0.018 0.000 3.296 27 K HN 0.092 nan 8.250 nan 0.000 1.168 28 V N 1.522 121.430 119.914 -0.010 0.000 2.343 28 V HA -0.119 4.001 4.120 -0.000 0.000 0.247 28 V C 1.175 177.280 176.094 0.019 0.000 1.051 28 V CA 2.022 64.317 62.300 -0.010 0.000 1.036 28 V CB -0.423 31.359 31.823 -0.068 0.000 0.654 28 V HN 0.686 nan 8.190 nan 0.000 0.451 29 G N -0.994 107.678 108.800 -0.213 0.000 2.568 29 G HA2 0.604 4.564 3.960 -0.000 0.000 0.313 29 G HA3 0.604 4.564 3.960 -0.000 0.000 0.313 29 G C -3.127 171.475 174.900 -0.497 0.000 1.227 29 G CA -1.540 43.283 45.100 -0.462 0.000 0.979 29 G HN 0.121 nan 8.290 nan 0.000 0.486 30 P HA 0.037 nan 4.420 nan 0.000 0.269 30 P C -0.033 177.309 177.300 0.070 0.000 1.209 30 P CA -0.535 62.165 63.100 -0.667 0.000 0.776 30 P CB 0.580 31.735 31.700 -0.908 0.000 0.876 31 N N 2.749 121.640 118.700 0.319 0.000 2.458 31 N HA -0.003 4.737 4.740 -0.000 0.000 0.258 31 N C 0.346 175.938 175.510 0.137 0.000 1.219 31 N CA 0.133 53.316 53.050 0.222 0.000 0.902 31 N CB 0.375 38.952 38.487 0.149 0.000 1.076 31 N HN 0.345 nan 8.380 nan 0.000 0.455 32 L N 2.152 123.417 121.223 0.071 0.000 2.607 32 L HA 0.082 4.422 4.340 -0.000 0.000 0.228 32 L C 1.258 178.081 176.870 -0.077 0.000 1.123 32 L CA -0.252 54.547 54.840 -0.068 0.000 0.890 32 L CB -0.597 41.357 42.059 -0.174 0.000 1.103 32 L HN 0.578 nan 8.230 nan 0.000 0.468 33 H N 1.486 120.524 119.070 -0.053 0.000 3.034 33 H HA 0.024 4.580 4.556 -0.000 0.000 0.324 33 H C 1.084 176.391 175.328 -0.036 0.000 1.015 33 H CA 1.383 57.398 56.048 -0.054 0.000 1.429 33 H CB 0.998 30.739 29.762 -0.034 0.000 1.429 33 H HN 0.353 nan 8.280 nan 0.000 0.585 34 G N 4.919 113.382 108.800 -0.562 0.000 2.148 34 G HA2 -0.335 3.624 3.960 -0.000 0.000 0.254 34 G HA3 -0.335 3.624 3.960 -0.000 0.000 0.254 34 G C 1.156 175.977 174.900 -0.132 0.000 0.981 34 G CA 0.485 45.433 45.100 -0.254 0.000 0.670 34 G HN 0.643 nan 8.290 nan 0.000 0.528 35 I N -0.030 120.401 120.570 -0.232 0.000 2.208 35 I HA 0.143 4.313 4.170 -0.000 0.000 0.245 35 I C 1.260 177.202 176.117 -0.291 0.000 1.097 35 I CA 0.755 61.860 61.300 -0.325 0.000 1.363 35 I CB -0.194 37.423 38.000 -0.637 0.000 1.051 35 I HN 0.205 nan 8.210 nan 0.000 0.413 36 F N 1.237 121.123 119.950 -0.108 0.000 2.467 36 F HA 0.435 4.962 4.527 -0.000 0.000 0.362 36 F C 1.520 177.300 175.800 -0.032 0.000 1.090 36 F CA 0.574 58.541 58.000 -0.055 0.000 1.202 36 F CB 0.527 39.456 39.000 -0.118 0.000 1.113 36 F HN 0.204 nan 8.300 nan 0.000 0.541 37 G N 2.309 111.203 108.800 0.157 0.000 2.179 37 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.220 37 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.220 37 G C 0.029 174.943 174.900 0.023 0.000 0.990 37 G CA -0.295 44.843 45.100 0.063 0.000 0.646 37 G HN 0.682 nan 8.290 nan 0.000 0.517 38 R N -0.154 120.372 120.500 0.044 0.000 2.832 38 R HA 0.666 5.006 4.340 -0.000 0.000 0.271 38 R C -0.267 176.030 176.300 -0.005 0.000 0.996 38 R CA -0.748 55.389 56.100 0.062 0.000 0.977 38 R CB 0.808 31.169 30.300 0.101 0.000 1.168 38 R HN 0.310 nan 8.270 nan 0.000 0.482 39 H N -0.037 119.019 119.070 -0.024 0.000 2.551 39 H HA 0.140 4.696 4.556 -0.000 0.000 0.358 39 H C -0.015 175.228 175.328 -0.142 0.000 1.151 39 H CA 0.388 56.349 56.048 -0.146 0.000 1.374 39 H CB 1.264 30.938 29.762 -0.146 0.000 1.473 39 H HN 0.658 nan 8.280 nan 0.000 0.574 40 S N 1.201 116.765 115.700 -0.227 0.000 2.563 40 S HA 0.215 4.685 4.470 -0.000 0.000 0.284 40 S C 1.347 175.799 174.600 -0.246 0.000 1.331 40 S CA -0.115 58.028 58.200 -0.094 0.000 1.047 40 S CB 0.310 63.349 63.200 -0.269 0.000 0.859 40 S HN 1.177 nan 8.310 nan 0.000 0.514 41 G N 1.616 110.060 108.800 -0.594 0.000 2.198 41 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.260 41 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.260 41 G C 0.438 174.838 174.900 -0.834 0.000 1.025 41 G CA 0.377 44.584 45.100 -1.489 0.000 0.769 41 G HN 0.664 nan 8.290 nan 0.000 0.507 42 Q N -1.000 118.595 119.800 -0.342 0.000 2.217 42 Q HA 0.459 4.799 4.340 -0.000 0.000 0.217 42 Q C 1.398 177.487 176.000 0.149 0.000 0.844 42 Q CA 0.609 56.390 55.803 -0.037 0.000 0.957 42 Q CB 0.759 29.507 28.738 0.017 0.000 1.127 42 Q HN 1.063 nan 8.270 nan 0.000 0.503 43 A N 2.257 125.264 122.820 0.311 0.000 2.526 43 A HA -0.017 4.303 4.320 -0.000 0.000 0.267 43 A C 0.436 178.230 177.584 0.351 0.000 1.095 43 A CA 0.078 52.326 52.037 0.352 0.000 0.775 43 A CB -0.273 18.947 19.000 0.367 0.000 1.036 43 A HN 0.158 nan 8.150 nan 0.000 0.510 44 E N 2.255 122.618 120.200 0.271 0.000 2.465 44 E HA 0.232 4.582 4.350 -0.000 0.000 0.260 44 E C 1.236 178.033 176.600 0.329 0.000 0.980 44 E CA 1.175 57.719 56.400 0.240 0.000 0.927 44 E CB 0.112 29.914 29.700 0.170 0.000 0.934 44 E HN 1.442 nan 8.360 nan 0.000 0.459 45 G N 3.606 112.556 108.800 0.251 0.000 2.175 45 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.244 45 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.244 45 G C -0.453 174.543 174.900 0.160 0.000 0.982 45 G CA 0.426 45.684 45.100 0.263 0.000 0.641 45 G HN 0.609 nan 8.290 nan 0.000 0.527 46 Y N 1.290 121.482 120.300 -0.180 0.000 2.377 46 Y HA 0.671 5.221 4.550 -0.000 0.000 0.339 46 Y C 0.331 176.077 175.900 -0.257 0.000 1.011 46 Y CA -0.555 57.256 58.100 -0.481 0.000 1.093 46 Y CB 2.122 39.972 38.460 -1.017 0.000 1.201 46 Y HN 0.205 nan 8.280 nan 0.000 0.455 47 S N 6.351 121.511 115.700 -0.900 0.000 2.485 47 S HA 0.319 4.789 4.470 -0.000 0.000 0.312 47 S C -1.027 173.266 174.600 -0.511 0.000 1.102 47 S CA -0.290 57.604 58.200 -0.510 0.000 1.066 47 S CB -0.821 62.135 63.200 -0.407 0.000 1.102 47 S HN 0.576 nan 8.310 nan 0.000 0.519 48 Y N 2.311 122.598 120.300 -0.021 0.000 2.298 48 Y HA 0.299 4.849 4.550 -0.000 0.000 0.329 48 Y C 1.595 177.541 175.900 0.076 0.000 1.293 48 Y CA -0.210 57.991 58.100 0.168 0.000 1.388 48 Y CB 0.522 39.103 38.460 0.202 0.000 1.309 48 Y HN 0.387 nan 8.280 nan 0.000 0.544 49 T N 0.927 115.672 114.554 0.318 0.000 2.868 49 T HA 0.014 4.364 4.350 -0.000 0.000 0.292 49 T C 0.596 175.391 174.700 0.159 0.000 1.028 49 T CA -0.670 61.541 62.100 0.185 0.000 1.059 49 T CB 0.307 69.284 68.868 0.180 0.000 0.991 49 T HN 0.655 nan 8.240 nan 0.000 0.531 50 D N 2.321 122.778 120.400 0.095 0.000 2.117 50 D HA -0.051 4.589 4.640 -0.000 0.000 0.197 50 D C 2.167 178.496 176.300 0.048 0.000 0.987 50 D CA 1.370 55.405 54.000 0.060 0.000 0.829 50 D CB -0.827 39.996 40.800 0.038 0.000 0.961 50 D HN 0.555 nan 8.370 nan 0.000 0.460 51 A N 1.220 124.077 122.820 0.062 0.000 1.902 51 A HA -0.254 4.066 4.320 -0.000 0.000 0.217 51 A C 2.087 179.698 177.584 0.045 0.000 1.181 51 A CA 1.750 53.815 52.037 0.047 0.000 0.623 51 A CB -0.802 18.238 19.000 0.066 0.000 0.818 51 A HN 0.257 nan 8.150 nan 0.000 0.443 52 N N 0.343 119.104 118.700 0.101 0.000 2.043 52 N HA -0.168 4.571 4.740 -0.000 0.000 0.193 52 N C 1.770 177.262 175.510 -0.029 0.000 1.037 52 N CA 1.824 54.933 53.050 0.098 0.000 0.851 52 N CB -0.299 38.338 38.487 0.250 0.000 1.027 52 N HN 0.426 nan 8.380 nan 0.000 0.422 53 I N 1.552 122.093 120.570 -0.048 0.000 2.226 53 I HA -0.210 3.960 4.170 -0.000 0.000 0.245 53 I C 1.560 177.615 176.117 -0.104 0.000 1.100 53 I CA 1.403 62.629 61.300 -0.125 0.000 1.374 53 I CB -0.487 37.461 38.000 -0.087 0.000 1.057 53 I HN 0.127 nan 8.210 nan 0.000 0.413 54 K N 0.525 120.884 120.400 -0.069 0.000 2.283 54 K HA -0.140 4.180 4.320 -0.000 0.000 0.202 54 K C 1.891 178.428 176.600 -0.105 0.000 1.048 54 K CA 0.353 56.594 56.287 -0.075 0.000 0.948 54 K CB -0.236 32.233 32.500 -0.050 0.000 0.742 54 K HN 0.259 nan 8.250 nan 0.000 0.458 55 K N 1.383 121.705 120.400 -0.130 0.000 2.147 55 K HA -0.137 4.183 4.320 -0.000 0.000 0.205 55 K C 0.451 176.925 176.600 -0.211 0.000 1.049 55 K CA 0.280 56.447 56.287 -0.200 0.000 0.936 55 K CB -0.561 31.787 32.500 -0.253 0.000 0.722 55 K HN 0.342 nan 8.250 nan 0.000 0.446 56 N N 0.702 119.295 118.700 -0.180 0.000 2.702 56 N HA -0.210 4.530 4.740 -0.000 0.000 0.255 56 N C -0.711 174.730 175.510 -0.115 0.000 0.983 56 N CA 0.240 53.218 53.050 -0.119 0.000 0.768 56 N CB -0.656 37.776 38.487 -0.092 0.000 0.918 56 N HN -0.027 nan 8.380 nan 0.000 0.540 57 V N 1.939 121.635 119.914 -0.362 0.000 2.465 57 V HA 0.362 4.481 4.120 -0.000 0.000 0.279 57 V C 0.224 175.903 176.094 -0.691 0.000 1.045 57 V CA -0.738 61.253 62.300 -0.514 0.000 0.938 57 V CB 1.419 32.799 31.823 -0.738 0.000 0.986 57 V HN 0.289 nan 8.190 nan 0.000 0.467 58 L N 9.060 129.936 121.223 -0.579 0.000 2.363 58 L HA 0.449 4.789 4.340 -0.000 0.000 0.286 58 L C -0.437 176.233 176.870 -0.332 0.000 1.106 58 L CA -0.193 54.231 54.840 -0.694 0.000 0.859 58 L CB -0.097 41.585 42.059 -0.628 0.000 1.223 58 L HN 0.763 nan 8.230 nan 0.000 0.446 59 W N 5.346 126.531 121.300 -0.192 0.000 2.347 59 W HA 0.271 4.931 4.660 -0.000 0.000 0.333 59 W C 0.284 176.811 176.519 0.014 0.000 1.383 59 W CA -0.315 56.959 57.345 -0.118 0.000 1.283 59 W CB 0.318 29.637 29.460 -0.235 0.000 1.253 59 W HN 0.715 nan 8.180 nan 0.000 0.563 60 D N -0.401 120.227 120.400 0.380 0.000 2.592 60 D HA 0.209 4.848 4.640 -0.000 0.000 0.263 60 D C 0.272 176.764 176.300 0.321 0.000 1.132 60 D CA -0.781 53.412 54.000 0.323 0.000 0.996 60 D CB 0.759 41.636 40.800 0.128 0.000 1.442 60 D HN 0.406 nan 8.370 nan 0.000 0.486 61 E N -0.552 119.666 120.200 0.030 0.000 2.160 61 E HA -0.170 4.180 4.350 -0.000 0.000 0.195 61 E C 1.162 177.781 176.600 0.032 0.000 0.991 61 E CA 1.227 57.515 56.400 -0.187 0.000 0.810 61 E CB -0.152 29.155 29.700 -0.655 0.000 0.742 61 E HN 0.340 nan 8.360 nan 0.000 0.466 62 N N 1.122 119.887 118.700 0.108 0.000 2.197 62 N HA -0.102 4.638 4.740 -0.000 0.000 0.184 62 N C 1.546 177.128 175.510 0.120 0.000 1.030 62 N CA 1.400 54.532 53.050 0.136 0.000 0.851 62 N CB -0.409 38.149 38.487 0.118 0.000 1.003 62 N HN 0.283 nan 8.380 nan 0.000 0.430 63 N N 0.975 119.755 118.700 0.133 0.000 2.396 63 N HA -0.090 4.650 4.740 -0.000 0.000 0.180 63 N C 1.569 177.173 175.510 0.156 0.000 1.028 63 N CA 0.602 53.705 53.050 0.088 0.000 0.893 63 N CB -0.411 38.147 38.487 0.117 0.000 0.967 63 N HN 0.109 nan 8.380 nan 0.000 0.440 64 M N 0.267 120.029 119.600 0.270 0.000 2.175 64 M HA 0.087 4.567 4.480 -0.000 0.000 0.264 64 M C 2.119 178.502 176.300 0.139 0.000 1.063 64 M CA 1.114 56.536 55.300 0.203 0.000 1.119 64 M CB -0.696 31.992 32.600 0.148 0.000 1.377 64 M HN 0.197 nan 8.290 nan 0.000 0.415 65 S N -0.271 115.504 115.700 0.124 0.000 2.368 65 S HA -0.193 4.277 4.470 -0.000 0.000 0.225 65 S C 1.985 176.622 174.600 0.061 0.000 1.030 65 S CA 1.735 60.003 58.200 0.113 0.000 0.999 65 S CB -0.434 62.856 63.200 0.150 0.000 0.844 65 S HN 0.695 nan 8.310 nan 0.000 0.459 66 E N -0.796 119.407 120.200 0.005 0.000 2.051 66 E HA -0.214 4.136 4.350 -0.000 0.000 0.192 66 E C 1.882 178.406 176.600 -0.126 0.000 0.991 66 E CA 1.412 57.765 56.400 -0.079 0.000 0.799 66 E CB -0.393 29.201 29.700 -0.176 0.000 0.748 66 E HN 0.787 nan 8.360 nan 0.000 0.449 67 Y N 1.025 121.105 120.300 -0.366 0.000 2.097 67 Y HA -0.219 4.331 4.550 -0.000 0.000 0.282 67 Y C 2.022 177.938 175.900 0.027 0.000 1.152 67 Y CA 1.696 59.688 58.100 -0.179 0.000 1.136 67 Y CB -0.103 38.386 38.460 0.048 0.000 0.975 67 Y HN 0.027 nan 8.280 nan 0.000 0.498 68 L N -0.367 120.841 121.223 -0.025 0.000 2.456 68 L HA -0.176 4.164 4.340 -0.000 0.000 0.224 68 L C 2.124 179.001 176.870 0.011 0.000 1.148 68 L CA 1.195 55.996 54.840 -0.065 0.000 0.825 68 L CB -0.632 41.449 42.059 0.036 0.000 0.937 68 L HN 0.292 nan 8.230 nan 0.000 0.450 69 T N -0.834 113.723 114.554 0.005 0.000 2.857 69 T HA -0.087 4.263 4.350 -0.000 0.000 0.266 69 T C 0.986 175.679 174.700 -0.010 0.000 1.048 69 T CA 1.062 63.171 62.100 0.015 0.000 1.139 69 T CB -0.070 68.813 68.868 0.026 0.000 0.874 69 T HN 0.153 nan 8.240 nan 0.000 0.455 70 N N -0.019 118.669 118.700 -0.019 0.000 2.969 70 N HA 0.189 4.929 4.740 -0.000 0.000 0.230 70 N C -2.790 172.716 175.510 -0.007 0.000 1.397 70 N CA -1.266 51.775 53.050 -0.014 0.000 0.762 70 N CB 1.587 40.090 38.487 0.026 0.000 1.495 70 N HN -0.137 nan 8.380 nan 0.000 0.583 71 P HA -0.158 nan 4.420 nan 0.000 0.214 71 P C 1.224 178.611 177.300 0.146 0.000 1.169 71 P CA 1.404 64.385 63.100 -0.197 0.000 0.908 71 P CB 0.462 31.991 31.700 -0.285 0.000 0.791 72 K N -0.272 120.194 120.400 0.111 0.000 2.147 72 K HA -0.122 4.198 4.320 -0.000 0.000 0.205 72 K C 1.925 178.610 176.600 0.142 0.000 1.049 72 K CA 1.126 57.494 56.287 0.134 0.000 0.936 72 K CB -0.459 32.091 32.500 0.084 0.000 0.722 72 K HN 0.209 nan 8.250 nan 0.000 0.446 73 K N -0.145 120.338 120.400 0.138 0.000 2.057 73 K HA -0.144 4.176 4.320 -0.000 0.000 0.206 73 K C 2.144 178.871 176.600 0.213 0.000 1.050 73 K CA 1.084 57.458 56.287 0.144 0.000 0.935 73 K CB -0.229 32.345 32.500 0.124 0.000 0.715 73 K HN 0.225 nan 8.250 nan 0.000 0.439 74 Y N 0.311 120.705 120.300 0.156 0.000 2.337 74 Y HA 0.051 4.601 4.550 -0.000 0.000 0.293 74 Y C 0.785 176.805 175.900 0.199 0.000 1.123 74 Y CA 0.819 59.042 58.100 0.204 0.000 1.201 74 Y CB 0.541 39.209 38.460 0.348 0.000 1.011 74 Y HN -0.139 nan 8.280 nan 0.000 0.545 75 I N 2.030 122.774 120.570 0.290 0.000 2.782 75 I HA 0.266 4.436 4.170 -0.000 0.000 0.279 75 I C -2.621 173.589 176.117 0.155 0.000 1.247 75 I CA -2.063 59.337 61.300 0.167 0.000 1.062 75 I CB 0.961 39.141 38.000 0.300 0.000 1.421 75 I HN -0.099 nan 8.210 nan 0.000 0.558 76 P HA -0.002 nan 4.420 nan 0.000 0.261 76 P C 1.056 178.404 177.300 0.080 0.000 1.173 76 P CA 1.122 64.269 63.100 0.078 0.000 0.760 76 P CB 0.556 32.282 31.700 0.044 0.000 0.783 77 G N 1.408 110.259 108.800 0.086 0.000 2.176 77 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.253 77 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.253 77 G C 0.524 175.491 174.900 0.113 0.000 0.979 77 G CA 0.237 45.387 45.100 0.083 0.000 0.641 77 G HN 0.779 nan 8.290 nan 0.000 0.530 78 T N 0.311 114.958 114.554 0.154 0.000 2.900 78 T HA 0.421 4.771 4.350 -0.000 0.000 0.307 78 T C 1.770 176.570 174.700 0.166 0.000 1.065 78 T CA 1.003 63.222 62.100 0.197 0.000 1.105 78 T CB 0.484 69.528 68.868 0.293 0.000 0.979 78 T HN 0.615 nan 8.240 nan 0.000 0.544 79 K N 3.661 124.162 120.400 0.169 0.000 2.404 79 K HA 0.190 4.510 4.320 -0.000 0.000 0.194 79 K C 1.003 177.684 176.600 0.136 0.000 1.023 79 K CA -0.190 56.175 56.287 0.130 0.000 1.094 79 K CB -0.037 32.528 32.500 0.109 0.000 0.841 79 K HN 0.591 nan 8.250 nan 0.000 0.523 80 M N 2.437 122.145 119.600 0.180 0.000 2.268 80 M HA 0.022 4.502 4.480 -0.000 0.000 0.349 80 M C -0.744 175.651 176.300 0.158 0.000 1.485 80 M CA -0.258 55.146 55.300 0.174 0.000 1.094 80 M CB 0.703 33.450 32.600 0.245 0.000 1.843 80 M HN 0.309 nan 8.290 nan 0.000 0.460 81 C N 8.351 127.731 119.300 0.134 0.000 2.192 81 C HA 0.594 5.054 4.460 -0.000 0.000 0.337 81 C C -1.175 173.943 174.990 0.214 0.000 1.103 81 C CA -0.337 58.757 59.018 0.126 0.000 1.581 81 C CB -1.551 26.237 27.740 0.081 0.000 2.070 81 C HN 0.828 nan 8.230 nan 0.000 0.485 82 F N 4.399 124.341 119.950 -0.014 0.000 2.767 82 F HA 0.472 4.999 4.527 -0.000 0.000 0.341 82 F C 0.641 176.410 175.800 -0.052 0.000 1.192 82 F CA 0.083 58.060 58.000 -0.038 0.000 1.127 82 F CB 0.653 39.623 39.000 -0.051 0.000 1.388 82 F HN 0.534 nan 8.300 nan 0.000 0.574 83 G N 2.668 111.120 108.800 -0.579 0.000 2.432 83 G HA2 0.352 4.312 3.960 -0.000 0.000 0.219 83 G HA3 0.352 4.312 3.960 -0.000 0.000 0.219 83 G C 0.687 175.308 174.900 -0.465 0.000 1.135 83 G CA 0.729 45.571 45.100 -0.431 0.000 0.767 83 G HN 1.774 nan 8.290 nan 0.000 0.550 84 G N -1.604 106.645 108.800 -0.918 0.000 2.484 84 G HA2 0.051 4.011 3.960 -0.000 0.000 0.685 84 G HA3 0.051 4.011 3.960 -0.000 0.000 0.685 84 G C -0.856 173.923 174.900 -0.201 0.000 1.294 84 G CA -0.803 44.103 45.100 -0.323 0.000 0.879 84 G HN 0.500 nan 8.290 nan 0.000 0.646 85 L N 1.746 123.028 121.223 0.097 0.000 2.259 85 L HA 0.344 4.684 4.340 -0.000 0.000 0.288 85 L C 1.368 178.258 176.870 0.033 0.000 1.051 85 L CA -1.023 53.869 54.840 0.087 0.000 0.824 85 L CB 1.280 43.435 42.059 0.160 0.000 1.206 85 L HN 0.503 nan 8.230 nan 0.000 0.429 86 K N 1.781 122.179 120.400 -0.004 0.000 2.296 86 K HA 0.044 4.364 4.320 -0.000 0.000 0.200 86 K C 0.254 176.863 176.600 0.015 0.000 1.048 86 K CA 0.691 56.977 56.287 -0.002 0.000 0.966 86 K CB -0.017 32.470 32.500 -0.021 0.000 0.754 86 K HN 0.441 nan 8.250 nan 0.000 0.466 87 K N 1.359 121.773 120.400 0.023 0.000 2.227 87 K HA 0.046 4.366 4.320 -0.000 0.000 0.280 87 K C 0.802 177.426 176.600 0.040 0.000 1.041 87 K CA -0.218 56.084 56.287 0.027 0.000 0.905 87 K CB 1.479 33.992 32.500 0.023 0.000 1.068 87 K HN -0.194 nan 8.250 nan 0.000 0.470 88 E N 3.214 123.435 120.200 0.036 0.000 2.070 88 E HA -0.267 4.083 4.350 -0.000 0.000 0.197 88 E C 1.590 178.218 176.600 0.047 0.000 1.004 88 E CA 1.783 58.209 56.400 0.043 0.000 0.805 88 E CB 0.127 29.843 29.700 0.026 0.000 0.744 88 E HN 0.513 nan 8.360 nan 0.000 0.451 89 K N -0.116 120.303 120.400 0.032 0.000 2.103 89 K HA -0.203 4.117 4.320 -0.000 0.000 0.207 89 K C 1.486 178.118 176.600 0.053 0.000 1.048 89 K CA 1.797 58.102 56.287 0.030 0.000 0.930 89 K CB -0.100 32.412 32.500 0.019 0.000 0.716 89 K HN 0.124 nan 8.250 nan 0.000 0.444 90 D N 0.143 120.578 120.400 0.058 0.000 2.097 90 D HA -0.095 4.545 4.640 -0.000 0.000 0.197 90 D C 2.059 178.421 176.300 0.103 0.000 0.984 90 D CA 1.032 55.076 54.000 0.073 0.000 0.826 90 D CB -0.015 40.825 40.800 0.067 0.000 0.973 90 D HN 0.206 nan 8.370 nan 0.000 0.460 91 R N 0.405 120.971 120.500 0.110 0.000 2.081 91 R HA -0.052 4.288 4.340 -0.000 0.000 0.235 91 R C 1.949 178.370 176.300 0.202 0.000 1.131 91 R CA 0.901 57.086 56.100 0.141 0.000 0.960 91 R CB -0.087 30.291 30.300 0.130 0.000 0.856 91 R HN 0.154 nan 8.270 nan 0.000 0.436 92 N N 0.727 119.543 118.700 0.194 0.000 2.120 92 N HA -0.140 4.599 4.740 -0.000 0.000 0.188 92 N C 1.180 176.853 175.510 0.272 0.000 1.024 92 N CA 1.318 54.527 53.050 0.266 0.000 0.852 92 N CB -0.310 38.202 38.487 0.042 0.000 1.003 92 N HN 0.186 nan 8.380 nan 0.000 0.424 93 D N 0.764 121.263 120.400 0.165 0.000 2.117 93 D HA -0.104 4.536 4.640 -0.000 0.000 0.198 93 D C 2.087 178.505 176.300 0.197 0.000 0.982 93 D CA 0.358 54.450 54.000 0.153 0.000 0.828 93 D CB -0.370 40.489 40.800 0.098 0.000 0.967 93 D HN 0.128 nan 8.370 nan 0.000 0.464 94 L N 0.766 122.102 121.223 0.189 0.000 2.017 94 L HA -0.104 4.236 4.340 -0.000 0.000 0.208 94 L C 2.127 179.147 176.870 0.249 0.000 1.073 94 L CA 1.439 56.411 54.840 0.219 0.000 0.745 94 L CB -0.444 41.719 42.059 0.173 0.000 0.894 94 L HN -0.034 nan 8.230 nan 0.000 0.432 95 I N -1.065 119.626 120.570 0.203 0.000 2.394 95 I HA -0.255 3.915 4.170 -0.000 0.000 0.251 95 I C 2.161 178.270 176.117 -0.014 0.000 1.136 95 I CA 1.405 62.753 61.300 0.080 0.000 1.425 95 I CB -0.598 37.352 38.000 -0.085 0.000 1.079 95 I HN 0.277 nan 8.210 nan 0.000 0.425 96 T N -0.037 114.634 114.554 0.196 0.000 2.720 96 T HA -0.262 4.088 4.350 -0.000 0.000 0.268 96 T C 1.745 176.492 174.700 0.078 0.000 1.037 96 T CA 1.692 63.906 62.100 0.190 0.000 1.144 96 T CB -0.408 68.616 68.868 0.260 0.000 0.864 96 T HN 0.434 nan 8.240 nan 0.000 0.444 97 Y N 1.142 121.462 120.300 0.033 0.000 2.184 97 Y HA -0.017 4.533 4.550 -0.000 0.000 0.290 97 Y C 2.118 177.989 175.900 -0.049 0.000 1.129 97 Y CA 0.773 58.868 58.100 -0.008 0.000 1.144 97 Y CB -0.476 37.989 38.460 0.008 0.000 0.995 97 Y HN 0.025 nan 8.280 nan 0.000 0.513 98 L N 1.260 122.401 121.223 -0.138 0.000 2.042 98 L HA -0.217 4.123 4.340 -0.000 0.000 0.210 98 L C 2.255 179.073 176.870 -0.088 0.000 1.076 98 L CA 1.881 56.620 54.840 -0.169 0.000 0.749 98 L CB -0.799 41.336 42.059 0.127 0.000 0.893 98 L HN 0.181 nan 8.230 nan 0.000 0.432 99 K N -0.815 119.510 120.400 -0.125 0.000 2.074 99 K HA -0.210 4.110 4.320 -0.000 0.000 0.209 99 K C 2.037 178.497 176.600 -0.234 0.000 1.048 99 K CA 1.758 57.855 56.287 -0.316 0.000 0.926 99 K CB -0.096 32.092 32.500 -0.520 0.000 0.713 99 K HN 0.345 nan 8.250 nan 0.000 0.444 100 K N 0.024 120.266 120.400 -0.265 0.000 2.021 100 K HA -0.008 4.312 4.320 -0.000 0.000 0.205 100 K C 2.318 178.739 176.600 -0.298 0.000 1.047 100 K CA 1.097 57.239 56.287 -0.242 0.000 0.943 100 K CB -0.171 32.206 32.500 -0.204 0.000 0.725 100 K HN 0.082 nan 8.250 nan 0.000 0.439 101 A N 1.710 124.211 122.820 -0.533 0.000 1.972 101 A HA -0.180 4.140 4.320 -0.000 0.000 0.219 101 A C 2.340 179.755 177.584 -0.282 0.000 1.169 101 A CA 2.372 54.107 52.037 -0.504 0.000 0.635 101 A CB -0.924 17.503 19.000 -0.956 0.000 0.810 101 A HN 0.548 nan 8.150 nan 0.000 0.446 102 T N -3.187 111.197 114.554 -0.283 0.000 2.818 102 T HA 0.137 4.487 4.350 -0.000 0.000 0.246 102 T C 0.887 175.379 174.700 -0.347 0.000 1.036 102 T CA 0.700 62.626 62.100 -0.289 0.000 1.160 102 T CB -0.484 68.221 68.868 -0.273 0.000 0.869 102 T HN 0.606 nan 8.240 nan 0.000 0.419 103 E N 0.000 120.071 120.200 -0.215 0.000 2.725 103 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 103 E CA 0.000 56.308 56.400 -0.153 0.000 0.976 103 E CB 0.000 29.638 29.700 -0.103 0.000 0.812 103 E HN 0.000 nan 8.360 nan 0.000 0.440