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 2xjy_1_A DATA FIRST_RESID 26 DATA SEQUENCE SLLTCGGCQQ NIGDRYFLKA IDQYWHEDCL SCDLCGCRLG EVGRRLYYKL DATA SEQUENCE GRKLCRRDYL RLFGQDGLCA SCDKRIRAYE MTMRVKDKVY HLECFKCAAC DATA SEQUENCE QKHFCVGDRY LLINSDIVCE QDIYEWTKIN G 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 26 S HA 0.000 nan 4.470 nan 0.000 0.327 26 S C 0.000 174.511 174.600 -0.149 0.000 1.055 26 S CA 0.000 58.143 58.200 -0.095 0.000 1.107 26 S CB 0.000 63.156 63.200 -0.073 0.000 0.593 27 L N 3.112 124.247 121.223 -0.148 0.000 2.371 27 L HA 0.527 4.875 4.340 0.014 0.000 0.272 27 L C -0.712 176.013 176.870 -0.241 0.000 1.124 27 L CA -0.077 54.649 54.840 -0.190 0.000 0.816 27 L CB 0.558 42.535 42.059 -0.138 0.000 1.129 27 L HN 0.222 nan 8.230 nan 0.000 0.448 28 L N 1.760 122.776 121.223 -0.346 0.000 2.334 28 L HA 0.581 4.929 4.340 0.014 0.000 0.276 28 L C -0.062 176.639 176.870 -0.283 0.000 1.014 28 L CA -0.714 53.886 54.840 -0.399 0.000 0.815 28 L CB 1.976 43.566 42.059 -0.782 0.000 1.268 28 L HN 0.582 nan 8.230 nan 0.000 0.428 29 T N -1.721 112.732 114.554 -0.168 0.000 2.795 29 T HA 0.265 4.624 4.350 0.014 0.000 0.282 29 T C -0.182 174.418 174.700 -0.165 0.000 0.980 29 T CA -0.648 61.369 62.100 -0.138 0.000 1.012 29 T CB 1.416 70.228 68.868 -0.093 0.000 0.936 29 T HN 0.593 nan 8.240 nan 0.000 0.457 30 C N 3.066 122.245 119.300 -0.202 0.000 2.632 30 C HA 0.606 5.074 4.460 0.014 0.000 0.415 30 C C 1.817 176.608 174.990 -0.331 0.000 1.332 30 C CA 0.100 58.961 59.018 -0.261 0.000 1.874 30 C CB -1.033 26.646 27.740 -0.101 0.000 2.596 30 C HN 1.122 nan 8.230 nan 0.000 0.590 31 G N 3.314 111.671 108.800 -0.738 0.000 3.181 31 G HA2 0.335 4.304 3.960 0.014 0.000 0.219 31 G HA3 0.335 4.304 3.960 0.014 0.000 0.219 31 G C 1.034 175.645 174.900 -0.480 0.000 1.182 31 G CA 0.645 45.290 45.100 -0.759 0.000 0.791 31 G HN 1.096 nan 8.290 nan 0.000 0.537 32 G N -0.797 107.909 108.800 -0.157 0.000 2.695 32 G HA2 0.068 4.037 3.960 0.014 0.000 0.205 32 G HA3 0.068 4.037 3.960 0.014 0.000 0.205 32 G C 1.267 176.265 174.900 0.165 0.000 1.068 32 G CA 1.047 46.288 45.100 0.235 0.000 0.842 32 G HN 0.661 nan 8.290 nan 0.000 0.628 33 C N -1.943 117.429 119.300 0.121 0.000 3.757 33 C HA 0.391 4.860 4.460 0.014 0.000 0.358 33 C C 1.205 176.234 174.990 0.064 0.000 1.484 33 C CA 0.268 59.349 59.018 0.105 0.000 1.862 33 C CB 0.435 28.255 27.740 0.134 0.000 2.654 33 C HN 0.271 nan 8.230 nan 0.000 0.699 34 Q N 0.316 120.134 119.800 0.030 0.000 2.452 34 Q HA -0.164 4.184 4.340 0.014 0.000 0.248 34 Q C -0.487 175.523 176.000 0.016 0.000 0.874 34 Q CA 1.524 57.328 55.803 0.001 0.000 1.208 34 Q CB -1.612 27.127 28.738 0.001 0.000 1.569 34 Q HN 0.819 nan 8.270 nan 0.000 0.579 35 Q N 0.535 120.374 119.800 0.064 0.000 2.226 35 Q HA 0.374 4.722 4.340 0.014 0.000 0.256 35 Q C 0.325 176.378 176.000 0.089 0.000 0.962 35 Q CA -0.688 55.166 55.803 0.085 0.000 0.887 35 Q CB 0.893 29.697 28.738 0.111 0.000 1.282 35 Q HN 0.097 nan 8.270 nan 0.000 0.449 36 N N 1.556 120.277 118.700 0.034 0.000 2.492 36 N HA 0.127 4.875 4.740 0.014 0.000 0.262 36 N C -0.174 175.331 175.510 -0.007 0.000 1.202 36 N CA 0.215 53.243 53.050 -0.036 0.000 0.926 36 N CB 0.613 39.069 38.487 -0.051 0.000 1.078 36 N HN 0.396 nan 8.380 nan 0.000 0.454 37 I N 0.959 121.412 120.570 -0.195 0.000 2.363 37 I HA 0.132 4.310 4.170 0.014 0.000 0.292 37 I C 1.516 177.543 176.117 -0.151 0.000 1.075 37 I CA 0.073 61.222 61.300 -0.251 0.000 1.333 37 I CB 0.808 38.463 38.000 -0.575 0.000 1.415 37 I HN 0.596 nan 8.210 nan 0.000 0.502 38 G N 4.284 113.084 108.800 0.001 0.000 3.228 38 G HA2 0.090 4.059 3.960 0.014 0.000 0.245 38 G HA3 0.090 4.059 3.960 0.014 0.000 0.245 38 G C 0.273 175.169 174.900 -0.007 0.000 1.051 38 G CA -0.234 44.850 45.100 -0.028 0.000 0.809 38 G HN 0.457 nan 8.290 nan 0.000 0.531 39 D N 0.127 120.555 120.400 0.047 0.000 2.384 39 D HA 0.184 4.832 4.640 0.014 0.000 0.244 39 D C 1.527 177.836 176.300 0.014 0.000 1.251 39 D CA -0.310 53.727 54.000 0.063 0.000 0.961 39 D CB 1.254 42.156 40.800 0.171 0.000 1.116 39 D HN 0.003 nan 8.370 nan 0.000 0.484 40 R N -0.273 120.195 120.500 -0.052 0.000 2.057 40 R HA -0.074 4.274 4.340 0.014 0.000 0.229 40 R C -0.179 175.977 176.300 -0.239 0.000 1.136 40 R CA 1.441 57.392 56.100 -0.250 0.000 0.952 40 R CB -0.275 29.752 30.300 -0.454 0.000 0.848 40 R HN 0.408 nan 8.270 nan 0.000 0.430 41 Y N 0.177 120.586 120.300 0.182 0.000 2.364 41 Y HA 0.368 4.926 4.550 0.013 0.000 0.340 41 Y C -0.481 175.585 175.900 0.276 0.000 0.975 41 Y CA -1.621 56.590 58.100 0.184 0.000 1.089 41 Y CB 1.283 39.794 38.460 0.084 0.000 1.192 41 Y HN 0.086 nan 8.280 nan 0.000 0.454 42 F N 0.686 120.775 119.950 0.232 0.000 2.664 42 F HA 0.959 5.494 4.527 0.012 0.000 0.329 42 F C -1.828 174.084 175.800 0.188 0.000 1.090 42 F CA -1.568 56.541 58.000 0.180 0.000 0.978 42 F CB 1.238 40.300 39.000 0.105 0.000 1.378 42 F HN 0.208 nan 8.300 nan 0.000 0.495 43 L N 1.173 122.528 121.223 0.220 0.000 2.279 43 L HA 0.640 4.989 4.340 0.014 0.000 0.262 43 L C -0.733 176.293 176.870 0.260 0.000 1.019 43 L CA -1.215 53.696 54.840 0.118 0.000 0.823 43 L CB 1.748 43.900 42.059 0.154 0.000 1.358 43 L HN 0.535 nan 8.230 nan 0.000 0.432 44 K N 1.455 121.939 120.400 0.140 0.000 2.613 44 K HA 0.803 5.131 4.320 0.014 0.000 0.248 44 K C -1.851 174.788 176.600 0.066 0.000 0.959 44 K CA -0.177 56.173 56.287 0.106 0.000 0.855 44 K CB 1.866 34.376 32.500 0.016 0.000 1.143 44 K HN 0.777 nan 8.250 nan 0.000 0.437 45 A N 3.408 126.328 122.820 0.167 0.000 2.594 45 A HA 0.596 4.924 4.320 0.014 0.000 0.295 45 A C -0.094 177.597 177.584 0.179 0.000 1.071 45 A CA -0.694 51.383 52.037 0.067 0.000 0.685 45 A CB 0.488 19.424 19.000 -0.105 0.000 1.285 45 A HN 0.777 nan 8.150 nan 0.000 0.405 46 I N 1.432 122.009 120.570 0.013 0.000 6.822 46 I HA -0.294 3.884 4.170 0.014 0.000 0.126 46 I C -0.258 175.830 176.117 -0.047 0.000 1.756 46 I CA 1.070 62.335 61.300 -0.058 0.000 2.250 46 I CB -1.294 36.676 38.000 -0.050 0.000 3.407 46 I HN 0.835 nan 8.210 nan 0.000 0.229 47 D N 0.713 121.058 120.400 -0.092 0.000 2.882 47 D HA -0.216 4.433 4.640 0.014 0.000 0.229 47 D C 0.321 176.503 176.300 -0.197 0.000 1.167 47 D CA 1.400 55.318 54.000 -0.137 0.000 0.759 47 D CB -0.607 40.123 40.800 -0.116 0.000 1.088 47 D HN 0.733 nan 8.370 nan 0.000 0.425 48 Q N -1.552 118.128 119.800 -0.200 0.000 2.501 48 Q HA 0.574 4.922 4.340 0.014 0.000 0.288 48 Q C -0.912 174.804 176.000 -0.473 0.000 1.051 48 Q CA -0.798 54.789 55.803 -0.360 0.000 0.788 48 Q CB 1.743 30.277 28.738 -0.340 0.000 1.469 48 Q HN 0.104 nan 8.270 nan 0.000 0.416 49 Y N -0.318 119.843 120.300 -0.233 0.000 2.387 49 Y HA 0.565 5.121 4.550 0.010 0.000 0.336 49 Y C -0.863 174.832 175.900 -0.341 0.000 1.067 49 Y CA -0.435 57.630 58.100 -0.059 0.000 1.114 49 Y CB 1.154 39.614 38.460 -0.001 0.000 1.208 49 Y HN 0.456 nan 8.280 nan 0.000 0.458 50 W N 0.488 121.932 121.300 0.240 0.000 3.022 50 W HA 0.439 5.110 4.660 0.018 0.000 0.335 50 W C -0.969 175.643 176.519 0.154 0.000 1.133 50 W CA -0.995 56.435 57.345 0.141 0.000 1.219 50 W CB 0.726 30.258 29.460 0.119 0.000 1.409 50 W HN 0.479 nan 8.180 nan 0.000 0.507 51 H N 1.446 120.736 119.070 0.368 0.000 2.764 51 H HA 0.028 4.589 4.556 0.008 0.000 0.341 51 H C 1.193 176.686 175.328 0.275 0.000 1.072 51 H CA 0.560 56.770 56.048 0.271 0.000 1.444 51 H CB 1.193 31.063 29.762 0.179 0.000 1.458 51 H HN 0.561 nan 8.280 nan 0.000 0.572 52 E N 1.812 122.222 120.200 0.349 0.000 2.253 52 E HA -0.259 4.100 4.350 0.014 0.000 0.202 52 E C 0.584 177.288 176.600 0.174 0.000 1.014 52 E CA 1.504 58.041 56.400 0.228 0.000 0.823 52 E CB 0.148 29.962 29.700 0.191 0.000 0.736 52 E HN 0.662 nan 8.360 nan 0.000 0.478 53 D N -0.766 119.748 120.400 0.191 0.000 2.338 53 D HA -0.002 4.646 4.640 0.014 0.000 0.208 53 D C 1.694 178.086 176.300 0.153 0.000 0.997 53 D CA 0.302 54.383 54.000 0.134 0.000 0.880 53 D CB -0.125 40.734 40.800 0.098 0.000 0.980 53 D HN 0.223 nan 8.370 nan 0.000 0.509 54 C N 0.749 120.203 119.300 0.257 0.000 2.456 54 C HA 0.081 4.549 4.460 0.014 0.000 0.279 54 C C 1.272 176.430 174.990 0.280 0.000 1.427 54 C CA -0.533 58.682 59.018 0.328 0.000 1.778 54 C CB -0.991 27.031 27.740 0.469 0.000 1.842 54 C HN 0.161 nan 8.230 nan 0.000 0.531 55 L N 2.987 124.258 121.223 0.080 0.000 2.375 55 L HA 0.287 4.636 4.340 0.014 0.000 0.276 55 L C 0.427 177.178 176.870 -0.198 0.000 1.162 55 L CA 0.444 55.071 54.840 -0.355 0.000 0.991 55 L CB -0.577 41.170 42.059 -0.521 0.000 1.315 55 L HN 0.291 nan 8.230 nan 0.000 0.431 56 S N 2.406 118.027 115.700 -0.132 0.000 2.634 56 S HA 0.472 4.950 4.470 0.014 0.000 0.296 56 S C -0.175 174.398 174.600 -0.045 0.000 1.104 56 S CA -0.927 57.239 58.200 -0.056 0.000 0.920 56 S CB 1.114 64.318 63.200 0.006 0.000 1.111 56 S HN 0.551 nan 8.310 nan 0.000 0.493 57 C N 1.769 121.061 119.300 -0.014 0.000 2.653 57 C HA 0.271 4.739 4.460 0.014 0.000 0.421 57 C C 1.326 176.328 174.990 0.020 0.000 1.334 57 C CA -0.025 58.999 59.018 0.010 0.000 1.885 57 C CB -0.971 26.779 27.740 0.017 0.000 2.645 57 C HN 0.908 nan 8.230 nan 0.000 0.601 58 D N 3.019 123.439 120.400 0.033 0.000 2.312 58 D HA -0.069 4.580 4.640 0.014 0.000 0.211 58 D C 1.705 178.015 176.300 0.017 0.000 0.964 58 D CA 1.274 55.297 54.000 0.038 0.000 0.877 58 D CB 0.192 41.023 40.800 0.051 0.000 0.924 58 D HN 0.683 nan 8.370 nan 0.000 0.515 59 L N 0.130 121.353 121.223 0.001 0.000 2.286 59 L HA 0.041 4.389 4.340 0.014 0.000 0.203 59 L C 2.643 179.499 176.870 -0.025 0.000 1.068 59 L CA 0.555 55.382 54.840 -0.022 0.000 0.811 59 L CB -0.136 41.893 42.059 -0.050 0.000 0.989 59 L HN 0.168 nan 8.230 nan 0.000 0.467 60 C N -1.964 117.324 119.300 -0.020 0.000 2.609 60 C HA 0.549 5.017 4.460 0.014 0.000 0.305 60 C C 1.700 176.687 174.990 -0.004 0.000 1.319 60 C CA 0.190 59.197 59.018 -0.019 0.000 1.793 60 C CB 0.092 27.817 27.740 -0.025 0.000 2.260 60 C HN 0.693 nan 8.230 nan 0.000 0.535 61 G N 0.714 109.516 108.800 0.004 0.000 2.157 61 G HA2 -0.225 3.743 3.960 0.014 0.000 0.239 61 G HA3 -0.225 3.743 3.960 0.014 0.000 0.239 61 G C 0.145 175.052 174.900 0.011 0.000 0.982 61 G CA 0.360 45.468 45.100 0.012 0.000 0.650 61 G HN 1.578 nan 8.290 nan 0.000 0.527 62 C N 0.640 119.944 119.300 0.006 0.000 2.644 62 C HA 0.765 5.234 4.460 0.014 0.000 0.417 62 C C 1.130 176.119 174.990 -0.001 0.000 1.304 62 C CA -1.354 57.667 59.018 0.005 0.000 2.035 62 C CB -0.046 27.698 27.740 0.006 0.000 2.673 62 C HN 0.527 nan 8.230 nan 0.000 0.602 63 R N 2.717 123.218 120.500 0.001 0.000 2.442 63 R HA 0.260 4.608 4.340 0.014 0.000 0.291 63 R C 0.669 176.956 176.300 -0.022 0.000 1.069 63 R CA -0.148 55.948 56.100 -0.007 0.000 1.022 63 R CB 0.445 30.750 30.300 0.008 0.000 0.976 63 R HN 0.815 nan 8.270 nan 0.000 0.443 64 L N 2.030 123.222 121.223 -0.052 0.000 2.554 64 L HA 0.123 4.472 4.340 0.014 0.000 0.225 64 L C 2.168 178.997 176.870 -0.069 0.000 1.104 64 L CA 0.396 55.197 54.840 -0.064 0.000 0.866 64 L CB 0.125 42.126 42.059 -0.097 0.000 1.047 64 L HN 0.912 nan 8.230 nan 0.000 0.468 65 G N 0.438 109.203 108.800 -0.059 0.000 2.432 65 G HA2 -0.141 3.827 3.960 0.014 0.000 0.219 65 G HA3 -0.141 3.827 3.960 0.014 0.000 0.219 65 G C 0.703 175.580 174.900 -0.039 0.000 1.135 65 G CA 0.570 45.641 45.100 -0.049 0.000 0.767 65 G HN 0.403 nan 8.290 nan 0.000 0.550 66 E N -1.369 118.816 120.200 -0.026 0.000 2.404 66 E HA 0.446 4.804 4.350 0.014 0.000 0.264 66 E C 0.194 176.785 176.600 -0.016 0.000 0.946 66 E CA -0.667 55.720 56.400 -0.021 0.000 0.806 66 E CB 1.385 31.078 29.700 -0.012 0.000 1.334 66 E HN 0.404 nan 8.360 nan 0.000 0.429 67 V N -0.278 119.628 119.914 -0.013 0.000 3.710 67 V HA -0.235 3.894 4.120 0.014 0.000 0.214 67 V C 1.067 177.156 176.094 -0.008 0.000 0.429 67 V CA 1.435 63.731 62.300 -0.007 0.000 1.007 67 V CB -2.148 29.675 31.823 -0.001 0.000 1.117 67 V HN 1.316 nan 8.190 nan 0.000 1.243 68 G N 0.240 109.030 108.800 -0.017 0.000 2.305 68 G HA2 -0.352 3.616 3.960 0.014 0.000 0.287 68 G HA3 -0.352 3.616 3.960 0.014 0.000 0.287 68 G C 0.035 174.927 174.900 -0.014 0.000 1.036 68 G CA 0.739 45.828 45.100 -0.019 0.000 0.887 68 G HN 0.820 nan 8.290 nan 0.000 0.505 69 R N 0.004 120.495 120.500 -0.016 0.000 2.202 69 R HA 0.391 4.739 4.340 0.014 0.000 0.334 69 R C 0.880 177.161 176.300 -0.032 0.000 1.036 69 R CA -0.622 55.475 56.100 -0.005 0.000 0.878 69 R CB 0.647 30.947 30.300 -0.001 0.000 1.067 69 R HN 0.399 nan 8.270 nan 0.000 0.457 70 R N 1.720 122.205 120.500 -0.025 0.000 2.641 70 R HA 0.157 4.505 4.340 0.014 0.000 0.269 70 R C -0.255 175.943 176.300 -0.171 0.000 1.074 70 R CA -0.514 55.503 56.100 -0.138 0.000 1.133 70 R CB 0.287 30.477 30.300 -0.184 0.000 1.029 70 R HN 0.308 nan 8.270 nan 0.000 0.488 71 L N 2.289 123.325 121.223 -0.311 0.000 2.282 71 L HA 0.395 4.743 4.340 0.014 0.000 0.288 71 L C -1.520 175.092 176.870 -0.430 0.000 1.033 71 L CA -0.288 54.407 54.840 -0.241 0.000 0.807 71 L CB 0.651 42.595 42.059 -0.191 0.000 1.209 71 L HN 0.444 nan 8.230 nan 0.000 0.423 72 Y N 4.687 124.953 120.300 -0.058 0.000 2.393 72 Y HA 0.503 5.061 4.550 0.013 0.000 0.341 72 Y C -1.116 174.822 175.900 0.064 0.000 0.988 72 Y CA -0.225 57.822 58.100 -0.089 0.000 1.078 72 Y CB 1.793 40.109 38.460 -0.240 0.000 1.203 72 Y HN 0.579 nan 8.280 nan 0.000 0.453 73 Y N 3.330 123.679 120.300 0.082 0.000 2.373 73 Y HA 0.609 5.166 4.550 0.011 0.000 0.336 73 Y C -1.165 174.776 175.900 0.067 0.000 0.979 73 Y CA -1.137 57.011 58.100 0.080 0.000 1.080 73 Y CB 1.347 39.822 38.460 0.024 0.000 1.190 73 Y HN 0.626 nan 8.280 nan 0.000 0.446 74 K N 6.724 126.802 120.400 -0.537 0.000 2.575 74 K HA 0.364 4.693 4.320 0.014 0.000 0.255 74 K C -1.181 175.160 176.600 -0.433 0.000 0.953 74 K CA -0.636 55.372 56.287 -0.464 0.000 0.840 74 K CB 0.933 33.067 32.500 -0.609 0.000 1.303 74 K HN 0.836 nan 8.250 nan 0.000 0.438 75 L N 3.285 124.324 121.223 -0.306 0.000 3.677 75 L HA -0.323 4.026 4.340 0.014 0.000 0.464 75 L C 0.847 177.641 176.870 -0.126 0.000 1.278 75 L CA 0.970 55.745 54.840 -0.108 0.000 0.806 75 L CB -1.541 40.544 42.059 0.044 0.000 1.610 75 L HN 1.218 nan 8.230 nan 0.000 0.867 76 G N -1.397 107.252 108.800 -0.251 0.000 2.212 76 G HA2 -0.315 3.653 3.960 0.014 0.000 0.266 76 G HA3 -0.315 3.653 3.960 0.014 0.000 0.266 76 G C 0.374 175.237 174.900 -0.062 0.000 0.978 76 G CA 0.513 45.592 45.100 -0.035 0.000 0.632 76 G HN 0.400 nan 8.290 nan 0.000 0.537 77 R N 0.670 121.040 120.500 -0.217 0.000 2.312 77 R HA 0.485 4.834 4.340 0.014 0.000 0.311 77 R C 0.286 176.571 176.300 -0.025 0.000 1.004 77 R CA -0.540 55.534 56.100 -0.043 0.000 0.902 77 R CB 0.904 31.229 30.300 0.040 0.000 1.073 77 R HN 0.665 nan 8.270 nan 0.000 0.457 78 K N 3.244 123.714 120.400 0.116 0.000 2.281 78 K HA 0.510 4.839 4.320 0.014 0.000 0.272 78 K C -0.638 176.025 176.600 0.105 0.000 1.048 78 K CA -0.452 55.923 56.287 0.148 0.000 0.898 78 K CB 0.788 33.353 32.500 0.107 0.000 1.128 78 K HN 0.376 nan 8.250 nan 0.000 0.460 79 L N 2.619 123.936 121.223 0.158 0.000 2.333 79 L HA 0.502 4.850 4.340 0.014 0.000 0.263 79 L C 0.255 177.252 176.870 0.211 0.000 1.014 79 L CA -1.275 53.668 54.840 0.172 0.000 0.820 79 L CB 1.845 44.045 42.059 0.236 0.000 1.352 79 L HN 0.891 nan 8.230 nan 0.000 0.421 80 C N -0.647 118.748 119.300 0.158 0.000 2.553 80 C HA 0.342 4.810 4.460 0.014 0.000 0.345 80 C C 1.967 177.090 174.990 0.221 0.000 1.369 80 C CA -0.556 58.566 59.018 0.173 0.000 2.447 80 C CB 0.743 28.535 27.740 0.087 0.000 2.358 80 C HN 1.009 nan 8.230 nan 0.000 0.676 81 R N 0.352 120.981 120.500 0.214 0.000 2.083 81 R HA -0.141 4.207 4.340 0.014 0.000 0.237 81 R C 2.621 178.942 176.300 0.035 0.000 1.137 81 R CA 2.030 58.162 56.100 0.054 0.000 0.951 81 R CB -0.436 29.949 30.300 0.141 0.000 0.851 81 R HN 0.880 nan 8.270 nan 0.000 0.434 82 R N 0.253 120.790 120.500 0.061 0.000 2.070 82 R HA -0.141 4.208 4.340 0.014 0.000 0.232 82 R C 1.510 177.809 176.300 -0.001 0.000 1.138 82 R CA 2.172 58.301 56.100 0.049 0.000 0.936 82 R CB -0.227 30.089 30.300 0.025 0.000 0.839 82 R HN 0.303 nan 8.270 nan 0.000 0.429 83 D N -0.709 119.678 120.400 -0.021 0.000 2.264 83 D HA -0.171 4.477 4.640 0.014 0.000 0.208 83 D C 1.476 177.767 176.300 -0.015 0.000 0.966 83 D CA 0.829 54.791 54.000 -0.063 0.000 0.864 83 D CB -0.107 40.660 40.800 -0.056 0.000 0.933 83 D HN 0.370 nan 8.370 nan 0.000 0.499 84 Y N 1.217 121.486 120.300 -0.051 0.000 2.184 84 Y HA -0.141 4.418 4.550 0.014 0.000 0.290 84 Y C 2.035 177.942 175.900 0.012 0.000 1.129 84 Y CA 0.978 59.080 58.100 0.002 0.000 1.144 84 Y CB -0.166 38.167 38.460 -0.210 0.000 0.995 84 Y HN -0.175 nan 8.280 nan 0.000 0.513 85 L N 1.036 122.217 121.223 -0.070 0.000 2.201 85 L HA -0.164 4.185 4.340 0.014 0.000 0.212 85 L C 2.542 179.386 176.870 -0.044 0.000 1.105 85 L CA 1.731 56.528 54.840 -0.072 0.000 0.775 85 L CB -1.301 40.796 42.059 0.063 0.000 0.913 85 L HN 0.370 nan 8.230 nan 0.000 0.440 86 R N -0.370 120.123 120.500 -0.010 0.000 2.081 86 R HA -0.183 4.165 4.340 0.014 0.000 0.235 86 R C 2.171 178.367 176.300 -0.173 0.000 1.131 86 R CA 1.394 57.501 56.100 0.012 0.000 0.960 86 R CB -0.003 30.165 30.300 -0.220 0.000 0.856 86 R HN 0.191 nan 8.270 nan 0.000 0.436 87 L N -1.022 119.970 121.223 -0.386 0.000 2.307 87 L HA 0.116 4.464 4.340 0.014 0.000 0.211 87 L C 0.775 177.036 176.870 -1.014 0.000 1.099 87 L CA 1.331 55.720 54.840 -0.751 0.000 0.816 87 L CB 0.293 41.743 42.059 -1.016 0.000 0.952 87 L HN 0.148 nan 8.230 nan 0.000 0.455 88 F N -2.014 117.709 119.950 -0.377 0.000 2.856 88 F HA 0.429 4.963 4.527 0.012 0.000 0.338 88 F C 1.283 176.894 175.800 -0.315 0.000 1.100 88 F CA -0.543 57.215 58.000 -0.402 0.000 1.150 88 F CB -0.567 38.053 39.000 -0.633 0.000 1.101 88 F HN -0.144 nan 8.300 nan 0.000 0.548 89 G N 1.233 109.950 108.800 -0.138 0.000 2.507 89 G HA2 0.435 4.404 3.960 0.014 0.000 0.271 89 G HA3 0.435 4.404 3.960 0.014 0.000 0.271 89 G C -0.380 174.498 174.900 -0.037 0.000 1.189 89 G CA -0.520 44.544 45.100 -0.059 0.000 0.859 89 G HN 0.232 nan 8.290 nan 0.000 0.542 90 Q N 1.016 120.805 119.800 -0.020 0.000 2.304 90 Q HA 0.252 4.600 4.340 0.014 0.000 0.260 90 Q C -1.231 174.743 176.000 -0.044 0.000 0.965 90 Q CA -0.510 55.278 55.803 -0.025 0.000 0.898 90 Q CB 1.371 30.100 28.738 -0.014 0.000 1.196 90 Q HN 0.295 nan 8.270 nan 0.000 0.402 91 D N 1.936 122.305 120.400 -0.052 0.000 2.264 91 D HA 0.491 5.139 4.640 0.014 0.000 0.249 91 D C -0.118 176.137 176.300 -0.075 0.000 1.070 91 D CA 0.013 53.970 54.000 -0.072 0.000 0.912 91 D CB 1.464 42.224 40.800 -0.066 0.000 1.193 91 D HN 0.709 nan 8.370 nan 0.000 0.427 92 G N 0.045 108.783 108.800 -0.103 0.000 2.597 92 G HA2 0.567 4.535 3.960 0.014 0.000 0.317 92 G HA3 0.567 4.535 3.960 0.014 0.000 0.317 92 G C -1.380 173.444 174.900 -0.127 0.000 1.230 92 G CA -0.507 44.526 45.100 -0.111 0.000 0.996 92 G HN 0.378 nan 8.290 nan 0.000 0.490 93 L N 0.123 121.270 121.223 -0.127 0.000 2.341 93 L HA 0.565 4.914 4.340 0.014 0.000 0.278 93 L C 0.120 176.886 176.870 -0.173 0.000 1.005 93 L CA -0.736 54.032 54.840 -0.121 0.000 0.818 93 L CB 1.497 43.507 42.059 -0.082 0.000 1.259 93 L HN 0.596 nan 8.230 nan 0.000 0.418 94 C N 4.194 123.392 119.300 -0.170 0.000 2.585 94 C HA 0.544 5.012 4.460 0.014 0.000 0.406 94 C C 1.802 176.681 174.990 -0.185 0.000 1.312 94 C CA 0.041 58.943 59.018 -0.194 0.000 1.924 94 C CB 0.092 27.807 27.740 -0.041 0.000 2.578 94 C HN 1.019 nan 8.230 nan 0.000 0.580 95 A N 3.939 126.523 122.820 -0.393 0.000 2.067 95 A HA 0.010 4.339 4.320 0.014 0.000 0.217 95 A C 2.302 179.827 177.584 -0.098 0.000 1.156 95 A CA 1.840 53.668 52.037 -0.348 0.000 0.683 95 A CB -0.436 18.167 19.000 -0.661 0.000 0.808 95 A HN 0.950 nan 8.150 nan 0.000 0.455 96 S N -0.706 115.014 115.700 0.033 0.000 2.384 96 S HA -0.116 4.362 4.470 0.014 0.000 0.217 96 S C 2.001 176.670 174.600 0.115 0.000 1.041 96 S CA 1.341 59.649 58.200 0.180 0.000 0.948 96 S CB -0.674 62.720 63.200 0.322 0.000 0.872 96 S HN 1.029 nan 8.310 nan 0.000 0.512 97 C N 0.453 119.829 119.300 0.126 0.000 2.618 97 C HA 0.428 4.896 4.460 0.014 0.000 0.264 97 C C 1.057 176.087 174.990 0.068 0.000 1.334 97 C CA 0.417 59.491 59.018 0.094 0.000 1.731 97 C CB -1.172 26.625 27.740 0.096 0.000 1.852 97 C HN 0.674 nan 8.230 nan 0.000 0.566 98 D N -0.135 120.295 120.400 0.050 0.000 2.983 98 D HA -0.170 4.478 4.640 0.014 0.000 0.225 98 D C -0.255 176.065 176.300 0.034 0.000 1.174 98 D CA 1.347 55.361 54.000 0.023 0.000 0.831 98 D CB -1.125 39.685 40.800 0.017 0.000 1.104 98 D HN 0.635 nan 8.370 nan 0.000 0.421 99 K N -0.156 120.292 120.400 0.079 0.000 2.156 99 K HA 0.521 4.849 4.320 0.014 0.000 0.254 99 K C 0.049 176.721 176.600 0.119 0.000 0.950 99 K CA -0.601 55.746 56.287 0.100 0.000 0.849 99 K CB 0.930 33.495 32.500 0.107 0.000 1.100 99 K HN 0.044 nan 8.250 nan 0.000 0.434 100 R N 1.854 122.392 120.500 0.064 0.000 2.570 100 R HA 0.161 4.509 4.340 0.014 0.000 0.277 100 R C -0.176 176.136 176.300 0.020 0.000 1.039 100 R CA 0.243 56.348 56.100 0.009 0.000 1.065 100 R CB 0.063 30.360 30.300 -0.006 0.000 0.964 100 R HN 0.466 nan 8.270 nan 0.000 0.428 101 I N 3.575 124.060 120.570 -0.140 0.000 2.354 101 I HA 0.289 4.467 4.170 0.014 0.000 0.292 101 I C 0.495 176.500 176.117 -0.187 0.000 0.989 101 I CA -0.664 60.492 61.300 -0.239 0.000 1.188 101 I CB 1.442 39.159 38.000 -0.471 0.000 1.342 101 I HN 0.347 nan 8.210 nan 0.000 0.457 102 R N 3.817 124.178 120.500 -0.232 0.000 2.490 102 R HA 0.306 4.655 4.340 0.014 0.000 0.280 102 R C 1.193 177.270 176.300 -0.373 0.000 1.077 102 R CA -0.147 55.757 56.100 -0.328 0.000 1.065 102 R CB 0.918 30.910 30.300 -0.513 0.000 1.003 102 R HN 0.848 nan 8.270 nan 0.000 0.470 103 A N 2.979 125.675 122.820 -0.207 0.000 2.032 103 A HA -0.240 4.088 4.320 0.014 0.000 0.221 103 A C 1.681 179.225 177.584 -0.066 0.000 1.165 103 A CA 1.629 53.602 52.037 -0.107 0.000 0.645 103 A CB -0.647 18.330 19.000 -0.037 0.000 0.807 103 A HN 0.900 nan 8.150 nan 0.000 0.453 104 Y N -0.893 119.386 120.300 -0.034 0.000 2.490 104 Y HA 0.377 4.935 4.550 0.015 0.000 0.285 104 Y C 0.627 176.523 175.900 -0.007 0.000 1.117 104 Y CA -0.221 57.866 58.100 -0.021 0.000 1.262 104 Y CB -0.537 37.907 38.460 -0.026 0.000 1.043 104 Y HN 0.251 nan 8.280 nan 0.000 0.553 105 E N 1.753 121.703 120.200 -0.416 0.000 2.392 105 E HA 0.059 4.417 4.350 0.014 0.000 0.264 105 E C -0.075 176.479 176.600 -0.077 0.000 1.024 105 E CA -0.289 55.979 56.400 -0.220 0.000 0.903 105 E CB 0.478 30.008 29.700 -0.284 0.000 0.963 105 E HN 0.159 nan 8.360 nan 0.000 0.432 106 M N 2.107 121.700 119.600 -0.011 0.000 2.233 106 M HA 0.135 4.623 4.480 0.014 0.000 0.350 106 M C 0.322 176.610 176.300 -0.021 0.000 1.176 106 M CA 0.214 55.511 55.300 -0.006 0.000 1.150 106 M CB 0.522 33.132 32.600 0.016 0.000 1.530 106 M HN 0.602 nan 8.290 nan 0.000 0.459 107 T N 0.376 114.904 114.554 -0.044 0.000 2.883 107 T HA 0.754 5.113 4.350 0.014 0.000 0.296 107 T C -0.596 174.040 174.700 -0.107 0.000 1.117 107 T CA -1.061 61.004 62.100 -0.059 0.000 1.006 107 T CB 1.875 70.694 68.868 -0.081 0.000 1.191 107 T HN 0.461 nan 8.240 nan 0.000 0.508 108 M N 1.850 121.357 119.600 -0.155 0.000 2.167 108 M HA 0.480 4.968 4.480 0.014 0.000 0.333 108 M C -0.329 175.858 176.300 -0.189 0.000 1.030 108 M CA -0.533 54.540 55.300 -0.377 0.000 0.963 108 M CB 1.594 33.591 32.600 -1.004 0.000 1.589 108 M HN 0.733 nan 8.290 nan 0.000 0.431 109 R N 2.123 122.531 120.500 -0.153 0.000 2.295 109 R HA 0.666 5.014 4.340 0.014 0.000 0.324 109 R C -1.287 175.022 176.300 0.016 0.000 0.968 109 R CA -0.353 55.731 56.100 -0.026 0.000 0.837 109 R CB 1.095 31.375 30.300 -0.034 0.000 1.133 109 R HN 0.497 nan 8.270 nan 0.000 0.450 110 V N 6.607 126.607 119.914 0.143 0.000 2.326 110 V HA 0.246 4.375 4.120 0.014 0.000 0.281 110 V C 0.310 176.493 176.094 0.149 0.000 1.015 110 V CA -0.839 61.582 62.300 0.201 0.000 0.823 110 V CB 0.984 33.016 31.823 0.349 0.000 1.009 110 V HN 0.907 nan 8.190 nan 0.000 0.436 111 K N 2.600 123.054 120.400 0.091 0.000 2.081 111 K HA -0.263 4.066 4.320 0.014 0.000 0.150 111 K C 0.479 177.100 176.600 0.035 0.000 0.905 111 K CA 2.021 58.341 56.287 0.055 0.000 0.333 111 K CB -0.939 31.596 32.500 0.057 0.000 0.733 111 K HN 0.711 nan 8.250 nan 0.000 0.766 112 D N 2.065 122.482 120.400 0.027 0.000 2.363 112 D HA 0.079 4.727 4.640 0.014 0.000 0.214 112 D C -0.014 176.276 176.300 -0.017 0.000 1.093 112 D CA 0.281 54.282 54.000 0.002 0.000 0.837 112 D CB 0.423 41.222 40.800 -0.002 0.000 0.948 112 D HN 0.135 nan 8.370 nan 0.000 0.507 113 K N 0.953 121.353 120.400 0.000 0.000 2.130 113 K HA 0.461 4.789 4.320 0.014 0.000 0.268 113 K C -0.469 176.075 176.600 -0.094 0.000 0.983 113 K CA -0.659 55.583 56.287 -0.076 0.000 0.893 113 K CB 3.124 35.608 32.500 -0.027 0.000 1.066 113 K HN -0.186 nan 8.250 nan 0.000 0.450 114 V N 3.939 123.696 119.914 -0.262 0.000 2.709 114 V HA 0.496 4.624 4.120 0.014 0.000 0.308 114 V C -1.804 174.077 176.094 -0.354 0.000 1.062 114 V CA -0.696 61.492 62.300 -0.188 0.000 0.901 114 V CB 1.268 33.008 31.823 -0.139 0.000 1.003 114 V HN 0.657 nan 8.190 nan 0.000 0.425 115 Y N 3.667 123.931 120.300 -0.061 0.000 2.499 115 Y HA 0.575 5.133 4.550 0.013 0.000 0.347 115 Y C 0.234 176.111 175.900 -0.038 0.000 0.987 115 Y CA -0.765 57.334 58.100 -0.003 0.000 1.044 115 Y CB 1.577 40.129 38.460 0.153 0.000 1.245 115 Y HN 0.705 nan 8.280 nan 0.000 0.461 116 H N 1.185 120.357 119.070 0.170 0.000 2.771 116 H HA 0.004 4.568 4.556 0.013 0.000 0.364 116 H C 0.665 176.079 175.328 0.144 0.000 1.133 116 H CA 0.015 56.123 56.048 0.100 0.000 1.423 116 H CB 0.838 30.648 29.762 0.080 0.000 1.425 116 H HN 0.632 nan 8.280 nan 0.000 0.606 117 L N 1.400 122.760 121.223 0.228 0.000 2.042 117 L HA -0.198 4.151 4.340 0.014 0.000 0.210 117 L C 2.022 179.042 176.870 0.251 0.000 1.076 117 L CA 1.723 56.674 54.840 0.185 0.000 0.749 117 L CB -0.334 41.795 42.059 0.117 0.000 0.893 117 L HN 0.691 nan 8.230 nan 0.000 0.432 118 E N -1.443 118.894 120.200 0.228 0.000 2.268 118 E HA -0.128 4.230 4.350 0.014 0.000 0.195 118 E C 2.136 178.890 176.600 0.258 0.000 0.995 118 E CA 1.134 57.688 56.400 0.257 0.000 0.836 118 E CB -0.393 29.395 29.700 0.147 0.000 0.763 118 E HN 0.532 nan 8.360 nan 0.000 0.491 119 C N 0.389 119.836 119.300 0.244 0.000 2.562 119 C HA 0.112 4.580 4.460 0.014 0.000 0.266 119 C C 1.167 176.254 174.990 0.161 0.000 1.382 119 C CA -0.752 58.391 59.018 0.210 0.000 1.742 119 C CB -1.578 26.343 27.740 0.303 0.000 1.812 119 C HN 0.133 nan 8.230 nan 0.000 0.559 120 F N 4.609 124.563 119.950 0.006 0.000 2.652 120 F HA 0.280 4.816 4.527 0.015 0.000 0.352 120 F C 0.755 176.515 175.800 -0.066 0.000 1.259 120 F CA -0.225 57.689 58.000 -0.144 0.000 1.249 120 F CB -0.785 38.135 39.000 -0.134 0.000 1.628 120 F HN 0.296 nan 8.300 nan 0.000 0.654 121 K N 2.541 122.704 120.400 -0.393 0.000 2.509 121 K HA 0.439 4.768 4.320 0.014 0.000 0.266 121 K C -1.286 175.142 176.600 -0.287 0.000 0.987 121 K CA -1.060 54.967 56.287 -0.434 0.000 0.868 121 K CB 0.991 33.081 32.500 -0.683 0.000 1.421 121 K HN 0.174 nan 8.250 nan 0.000 0.444 122 C N 1.755 120.870 119.300 -0.309 0.000 2.638 122 C HA 0.287 4.756 4.460 0.014 0.000 0.410 122 C C 1.791 176.665 174.990 -0.193 0.000 1.404 122 C CA 0.336 59.246 59.018 -0.178 0.000 1.651 122 C CB -1.094 26.525 27.740 -0.202 0.000 2.495 122 C HN 0.894 nan 8.230 nan 0.000 0.606 123 A N 4.608 127.295 122.820 -0.222 0.000 2.125 123 A HA 0.159 4.487 4.320 0.014 0.000 0.219 123 A C 2.053 179.648 177.584 0.019 0.000 1.156 123 A CA 1.961 53.917 52.037 -0.134 0.000 0.671 123 A CB -0.351 18.516 19.000 -0.223 0.000 0.794 123 A HN 1.262 nan 8.150 nan 0.000 0.459 124 A N -0.679 122.129 122.820 -0.020 0.000 1.896 124 A HA -0.000 4.328 4.320 0.014 0.000 0.213 124 A C 2.297 179.911 177.584 0.050 0.000 1.306 124 A CA 1.269 53.387 52.037 0.136 0.000 0.626 124 A CB -1.166 17.938 19.000 0.174 0.000 0.994 124 A HN 1.130 nan 8.150 nan 0.000 0.475 125 C N -2.630 116.658 119.300 -0.021 0.000 2.594 125 C HA 0.280 4.748 4.460 0.014 0.000 0.265 125 C C 0.939 175.877 174.990 -0.087 0.000 1.351 125 C CA 0.601 59.592 59.018 -0.045 0.000 1.744 125 C CB -0.380 27.326 27.740 -0.057 0.000 1.890 125 C HN 0.630 nan 8.230 nan 0.000 0.551 126 Q N -0.063 119.655 119.800 -0.136 0.000 2.465 126 Q HA -0.229 4.119 4.340 0.014 0.000 0.248 126 Q C 0.055 175.892 176.000 -0.272 0.000 0.819 126 Q CA 1.562 57.256 55.803 -0.182 0.000 1.219 126 Q CB -1.916 26.765 28.738 -0.095 0.000 1.472 126 Q HN 0.914 nan 8.270 nan 0.000 0.630 127 K N 1.516 121.718 120.400 -0.329 0.000 2.412 127 K HA 0.086 4.415 4.320 0.014 0.000 0.281 127 K C -0.137 176.085 176.600 -0.629 0.000 1.027 127 K CA -0.048 56.009 56.287 -0.384 0.000 0.989 127 K CB 0.443 32.694 32.500 -0.416 0.000 0.935 127 K HN 0.111 nan 8.250 nan 0.000 0.475 128 H N 3.699 122.545 119.070 -0.373 0.000 2.582 128 H HA 0.072 4.637 4.556 0.014 0.000 0.345 128 H C -0.243 174.871 175.328 -0.356 0.000 1.104 128 H CA 0.134 56.008 56.048 -0.290 0.000 1.390 128 H CB 0.479 30.180 29.762 -0.101 0.000 1.461 128 H HN 0.365 nan 8.280 nan 0.000 0.551 129 F N 1.107 121.082 119.950 0.042 0.000 2.377 129 F HA 0.233 4.768 4.527 0.013 0.000 0.328 129 F C 0.501 176.368 175.800 0.113 0.000 1.094 129 F CA -0.265 57.766 58.000 0.052 0.000 1.093 129 F CB 0.991 39.998 39.000 0.012 0.000 1.214 129 F HN 0.382 nan 8.300 nan 0.000 0.518 130 C N 0.819 120.300 119.300 0.302 0.000 2.889 130 C HA 0.570 5.038 4.460 0.014 0.000 0.307 130 C C -0.255 174.837 174.990 0.171 0.000 1.251 130 C CA -1.361 57.767 59.018 0.184 0.000 1.593 130 C CB 1.320 29.131 27.740 0.117 0.000 2.104 130 C HN 0.557 nan 8.230 nan 0.000 0.476 131 V N 2.465 122.446 119.914 0.112 0.000 2.584 131 V HA 0.361 4.489 4.120 0.014 0.000 0.303 131 V C 1.418 177.567 176.094 0.091 0.000 1.035 131 V CA 2.450 64.802 62.300 0.087 0.000 1.172 131 V CB -0.233 31.622 31.823 0.054 0.000 0.896 131 V HN 1.495 nan 8.190 nan 0.000 0.486 132 G N 3.620 112.476 108.800 0.093 0.000 2.213 132 G HA2 -0.185 3.783 3.960 0.014 0.000 0.236 132 G HA3 -0.185 3.783 3.960 0.014 0.000 0.236 132 G C -0.063 174.903 174.900 0.109 0.000 0.991 132 G CA 0.007 45.158 45.100 0.084 0.000 0.629 132 G HN 0.677 nan 8.290 nan 0.000 0.517 133 D N 0.932 121.429 120.400 0.162 0.000 2.414 133 D HA 0.497 5.145 4.640 0.014 0.000 0.242 133 D C 0.947 177.369 176.300 0.203 0.000 1.129 133 D CA 0.195 54.325 54.000 0.217 0.000 0.885 133 D CB 0.548 41.581 40.800 0.388 0.000 1.198 133 D HN 0.377 nan 8.370 nan 0.000 0.437 134 R N 1.489 122.091 120.500 0.169 0.000 2.407 134 R HA 0.497 4.846 4.340 0.014 0.000 0.303 134 R C -0.667 175.707 176.300 0.123 0.000 0.981 134 R CA -0.726 55.429 56.100 0.092 0.000 0.905 134 R CB 1.046 31.365 30.300 0.032 0.000 1.099 134 R HN 0.525 nan 8.270 nan 0.000 0.459 135 Y N -0.378 119.839 120.300 -0.137 0.000 2.670 135 Y HA 0.620 5.179 4.550 0.014 0.000 0.334 135 Y C -1.768 174.034 175.900 -0.163 0.000 1.185 135 Y CA -1.379 56.594 58.100 -0.211 0.000 1.053 135 Y CB 1.392 39.534 38.460 -0.529 0.000 1.298 135 Y HN 0.285 nan 8.280 nan 0.000 0.459 136 L N 2.330 123.476 121.223 -0.129 0.000 2.341 136 L HA 0.593 4.941 4.340 0.014 0.000 0.267 136 L C -1.493 175.357 176.870 -0.032 0.000 1.009 136 L CA -1.342 53.407 54.840 -0.153 0.000 0.819 136 L CB 2.287 44.284 42.059 -0.104 0.000 1.323 136 L HN 0.763 nan 8.230 nan 0.000 0.425 137 L N 3.284 124.492 121.223 -0.026 0.000 2.316 137 L HA 0.557 4.905 4.340 0.014 0.000 0.280 137 L C -1.174 175.708 176.870 0.020 0.000 1.006 137 L CA 0.093 54.953 54.840 0.034 0.000 0.836 137 L CB 1.162 43.289 42.059 0.113 0.000 1.221 137 L HN 0.331 nan 8.230 nan 0.000 0.418 138 I N 6.478 127.055 120.570 0.012 0.000 2.354 138 I HA 0.526 4.705 4.170 0.014 0.000 0.286 138 I C 0.327 176.505 176.117 0.103 0.000 1.007 138 I CA -0.174 61.170 61.300 0.073 0.000 1.167 138 I CB 0.909 38.992 38.000 0.137 0.000 1.320 138 I HN 0.769 nan 8.210 nan 0.000 0.458 139 N N 3.707 122.466 118.700 0.098 0.000 1.347 139 N HA -0.308 4.440 4.740 0.014 0.000 0.148 139 N C 1.019 176.592 175.510 0.105 0.000 0.780 139 N CA 1.699 54.807 53.050 0.097 0.000 1.015 139 N CB -1.136 37.421 38.487 0.117 0.000 1.262 139 N HN 0.691 nan 8.380 nan 0.000 0.496 140 S N 0.151 115.924 115.700 0.121 0.000 2.578 140 S HA 0.211 4.689 4.470 0.014 0.000 0.231 140 S C -0.577 174.139 174.600 0.194 0.000 0.994 140 S CA -0.331 57.970 58.200 0.168 0.000 0.956 140 S CB 0.228 63.497 63.200 0.116 0.000 0.870 140 S HN 0.379 nan 8.310 nan 0.000 0.494 141 D N 2.763 123.221 120.400 0.097 0.000 2.313 141 D HA 0.273 4.921 4.640 0.014 0.000 0.239 141 D C -0.275 175.927 176.300 -0.164 0.000 1.142 141 D CA -0.229 53.754 54.000 -0.028 0.000 0.847 141 D CB 1.032 41.814 40.800 -0.031 0.000 1.082 141 D HN 0.249 nan 8.370 nan 0.000 0.480 142 I N 3.145 123.567 120.570 -0.246 0.000 2.337 142 I HA 0.119 4.297 4.170 0.014 0.000 0.291 142 I C 0.232 176.141 176.117 -0.347 0.000 1.046 142 I CA -0.409 60.686 61.300 -0.340 0.000 1.324 142 I CB 0.864 38.447 38.000 -0.695 0.000 1.409 142 I HN -0.020 nan 8.210 nan 0.000 0.494 143 V N 6.331 126.062 119.914 -0.304 0.000 2.444 143 V HA 0.264 4.392 4.120 0.014 0.000 0.294 143 V C 0.373 176.429 176.094 -0.062 0.000 1.022 143 V CA -0.926 61.183 62.300 -0.319 0.000 0.850 143 V CB 1.708 33.153 31.823 -0.631 0.000 0.992 143 V HN 0.950 nan 8.190 nan 0.000 0.426 144 C N 2.198 121.558 119.300 0.100 0.000 2.703 144 C HA 0.246 4.715 4.460 0.014 0.000 0.411 144 C C 1.866 176.914 174.990 0.097 0.000 1.290 144 C CA -0.063 59.088 59.018 0.222 0.000 2.054 144 C CB 0.015 27.917 27.740 0.269 0.000 2.732 144 C HN 1.073 nan 8.230 nan 0.000 0.650 145 E N 0.216 120.477 120.200 0.101 0.000 2.097 145 E HA -0.304 4.054 4.350 0.014 0.000 0.196 145 E C 2.253 178.892 176.600 0.065 0.000 1.000 145 E CA 2.112 58.547 56.400 0.059 0.000 0.804 145 E CB -0.213 29.517 29.700 0.050 0.000 0.740 145 E HN 0.923 nan 8.360 nan 0.000 0.454 146 Q N -0.096 119.746 119.800 0.070 0.000 2.135 146 Q HA -0.196 4.152 4.340 0.014 0.000 0.204 146 Q C 0.873 176.925 176.000 0.086 0.000 0.981 146 Q CA 1.816 57.657 55.803 0.065 0.000 0.856 146 Q CB 0.159 28.927 28.738 0.050 0.000 0.902 146 Q HN 0.234 nan 8.270 nan 0.000 0.425 147 D N -0.609 119.842 120.400 0.086 0.000 2.349 147 D HA 0.082 4.730 4.640 0.014 0.000 0.214 147 D C 1.472 177.863 176.300 0.152 0.000 1.063 147 D CA 0.039 54.106 54.000 0.113 0.000 0.847 147 D CB 0.184 41.032 40.800 0.080 0.000 0.933 147 D HN 0.320 nan 8.370 nan 0.000 0.513 148 I N 0.408 121.053 120.570 0.125 0.000 2.151 148 I HA -0.347 3.832 4.170 0.014 0.000 0.243 148 I C 2.316 178.556 176.117 0.205 0.000 1.080 148 I CA 1.228 62.611 61.300 0.138 0.000 1.339 148 I CB -0.305 37.750 38.000 0.093 0.000 1.039 148 I HN 0.031 nan 8.210 nan 0.000 0.409 149 Y N 1.832 122.190 120.300 0.097 0.000 2.097 149 Y HA -0.288 4.270 4.550 0.014 0.000 0.282 149 Y C 2.485 178.443 175.900 0.097 0.000 1.152 149 Y CA 1.884 60.034 58.100 0.083 0.000 1.136 149 Y CB -0.247 38.245 38.460 0.054 0.000 0.975 149 Y HN 0.161 nan 8.280 nan 0.000 0.498 150 E N -0.875 119.343 120.200 0.031 0.000 2.274 150 E HA -0.219 4.139 4.350 0.014 0.000 0.194 150 E C 2.000 178.600 176.600 0.001 0.000 0.996 150 E CA 0.694 57.058 56.400 -0.061 0.000 0.840 150 E CB -0.597 29.151 29.700 0.079 0.000 0.772 150 E HN 0.705 nan 8.360 nan 0.000 0.491 151 W N 1.972 123.232 121.300 -0.067 0.000 2.381 151 W HA -0.125 4.543 4.660 0.015 0.000 0.301 151 W C 1.604 178.080 176.519 -0.071 0.000 1.205 151 W CA 1.498 58.814 57.345 -0.048 0.000 1.285 151 W CB -0.125 29.327 29.460 -0.013 0.000 1.133 151 W HN -0.027 nan 8.180 nan 0.000 0.521 152 T N 0.886 115.511 114.554 0.118 0.000 2.777 152 T HA -0.241 4.117 4.350 0.014 0.000 0.266 152 T C 1.890 176.513 174.700 -0.128 0.000 1.040 152 T CA 2.045 64.154 62.100 0.015 0.000 1.141 152 T CB -0.342 68.553 68.868 0.044 0.000 0.868 152 T HN 0.148 nan 8.240 nan 0.000 0.444 153 K N 0.510 120.776 120.400 -0.223 0.000 2.057 153 K HA 0.010 4.339 4.320 0.014 0.000 0.207 153 K C 2.107 178.591 176.600 -0.193 0.000 1.049 153 K CA 1.213 57.359 56.287 -0.235 0.000 0.931 153 K CB -0.243 32.051 32.500 -0.342 0.000 0.714 153 K HN 0.252 nan 8.250 nan 0.000 0.440 154 I N 0.860 121.298 120.570 -0.222 0.000 3.419 154 I HA -0.073 4.106 4.170 0.014 0.000 0.286 154 I C 0.788 176.714 176.117 -0.319 0.000 1.268 154 I CA 0.478 61.635 61.300 -0.239 0.000 1.414 154 I CB 0.252 38.113 38.000 -0.231 0.000 1.074 154 I HN 0.236 nan 8.210 nan 0.000 0.457 155 N N -0.501 117.971 118.700 -0.380 0.000 2.200 155 N HA 0.252 5.000 4.740 0.014 0.000 0.233 155 N C 0.611 175.989 175.510 -0.219 0.000 1.236 155 N CA 0.830 53.639 53.050 -0.402 0.000 0.845 155 N CB 1.212 39.224 38.487 -0.791 0.000 1.257 155 N HN 0.256 nan 8.380 nan 0.000 0.472 156 G N 0.000 108.710 108.800 -0.150 0.000 5.446 156 G HA2 0.000 3.968 3.960 0.014 0.000 0.244 156 G HA3 0.000 3.968 3.960 0.014 0.000 0.244 156 G CA 0.000 45.070 45.100 -0.050 0.000 0.502 156 G HN 0.000 nan 8.290 nan 0.000 0.925