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 1i7k_1_B DATA FIRST_RESID 30 DATA SEQUENCE PVGKRLQQEL MTLMMSGDKG ISAFPESDNL FKWVGTIHGA AGTVYEDLRY DATA SEQUENCE KLSLEFPSGY PYNAPTVKFL TPCYHPNVDT QGNISLDILK EKWSALYDVR DATA SEQUENCE TILLSIQSLL GEPNIDSPLN THAAELWKNP TAFKKYLQET YSKQVT 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 30 P HA 0.000 nan 4.420 nan 0.000 0.216 30 P C 0.000 177.369 177.300 0.116 0.000 1.155 30 P CA 0.000 63.151 63.100 0.085 0.000 0.800 30 P CB 0.000 31.736 31.700 0.061 0.000 0.726 31 V N 1.286 121.301 119.914 0.169 0.000 2.358 31 V HA -0.084 4.035 4.120 -0.002 0.000 0.246 31 V C 2.567 178.756 176.094 0.157 0.000 1.047 31 V CA 2.586 65.027 62.300 0.235 0.000 1.035 31 V CB -0.781 31.263 31.823 0.368 0.000 0.658 31 V HN 0.694 nan 8.190 nan 0.000 0.452 32 G N 0.031 108.905 108.800 0.123 0.000 2.422 32 G HA2 -0.319 3.640 3.960 -0.002 0.000 0.218 32 G HA3 -0.319 3.640 3.960 -0.002 0.000 0.218 32 G C 1.587 176.494 174.900 0.012 0.000 1.146 32 G CA 1.175 46.274 45.100 -0.002 0.000 0.769 32 G HN 0.492 nan 8.290 nan 0.000 0.547 33 K N 0.750 121.177 120.400 0.045 0.000 2.057 33 K HA -0.053 4.266 4.320 -0.002 0.000 0.206 33 K C 2.427 179.058 176.600 0.051 0.000 1.050 33 K CA 1.280 57.591 56.287 0.041 0.000 0.935 33 K CB -0.258 32.269 32.500 0.044 0.000 0.715 33 K HN 0.182 nan 8.250 nan 0.000 0.439 34 R N 0.619 121.162 120.500 0.072 0.000 2.073 34 R HA 0.032 4.371 4.340 -0.002 0.000 0.234 34 R C 2.070 178.420 176.300 0.084 0.000 1.134 34 R CA 1.678 57.834 56.100 0.092 0.000 0.952 34 R CB -0.769 29.613 30.300 0.137 0.000 0.850 34 R HN 0.326 nan 8.270 nan 0.000 0.433 35 L N 0.267 121.512 121.223 0.037 0.000 2.046 35 L HA -0.195 4.144 4.340 -0.002 0.000 0.208 35 L C 2.614 179.572 176.870 0.147 0.000 1.077 35 L CA 1.727 56.572 54.840 0.009 0.000 0.747 35 L CB -0.512 41.478 42.059 -0.114 0.000 0.896 35 L HN 0.362 nan 8.230 nan 0.000 0.432 36 Q N -0.439 119.404 119.800 0.073 0.000 2.084 36 Q HA -0.286 4.053 4.340 -0.002 0.000 0.202 36 Q C 2.219 178.270 176.000 0.084 0.000 0.978 36 Q CA 1.782 57.623 55.803 0.062 0.000 0.844 36 Q CB -0.188 28.562 28.738 0.020 0.000 0.898 36 Q HN 0.545 nan 8.270 nan 0.000 0.426 37 Q N 1.179 121.026 119.800 0.078 0.000 2.084 37 Q HA -0.226 4.113 4.340 -0.002 0.000 0.202 37 Q C 1.550 177.610 176.000 0.101 0.000 0.978 37 Q CA 1.454 57.302 55.803 0.075 0.000 0.844 37 Q CB 0.019 28.795 28.738 0.063 0.000 0.898 37 Q HN 0.412 nan 8.270 nan 0.000 0.426 38 E N 0.280 120.558 120.200 0.131 0.000 2.106 38 E HA -0.177 4.172 4.350 -0.002 0.000 0.192 38 E C 2.090 178.828 176.600 0.230 0.000 0.984 38 E CA 0.975 57.467 56.400 0.152 0.000 0.806 38 E CB -0.074 29.687 29.700 0.101 0.000 0.750 38 E HN 0.306 nan 8.360 nan 0.000 0.458 39 L N 0.802 122.219 121.223 0.324 0.000 2.046 39 L HA -0.178 4.161 4.340 -0.002 0.000 0.208 39 L C 2.137 179.080 176.870 0.121 0.000 1.077 39 L CA 1.599 56.589 54.840 0.251 0.000 0.747 39 L CB -0.294 41.808 42.059 0.071 0.000 0.896 39 L HN 0.114 nan 8.230 nan 0.000 0.432 40 M N -0.810 118.849 119.600 0.099 0.000 2.080 40 M HA -0.190 4.289 4.480 -0.002 0.000 0.260 40 M C 2.401 178.741 176.300 0.066 0.000 1.068 40 M CA 2.285 57.627 55.300 0.071 0.000 1.109 40 M CB -1.802 30.833 32.600 0.058 0.000 1.342 40 M HN 0.589 nan 8.290 nan 0.000 0.405 41 T N -0.142 114.456 114.554 0.073 0.000 2.821 41 T HA -0.120 4.229 4.350 -0.002 0.000 0.267 41 T C 1.829 176.564 174.700 0.058 0.000 1.046 41 T CA 1.041 63.177 62.100 0.060 0.000 1.139 41 T CB -0.322 68.580 68.868 0.058 0.000 0.871 41 T HN 0.217 nan 8.240 nan 0.000 0.454 42 L N 1.749 123.015 121.223 0.071 0.000 2.017 42 L HA 0.077 4.416 4.340 -0.002 0.000 0.208 42 L C 2.602 179.489 176.870 0.028 0.000 1.073 42 L CA 2.492 57.362 54.840 0.050 0.000 0.745 42 L CB -0.706 41.391 42.059 0.065 0.000 0.894 42 L HN 0.573 nan 8.230 nan 0.000 0.432 43 M N -3.029 116.591 119.600 0.033 0.000 2.419 43 M HA -0.113 4.366 4.480 -0.002 0.000 0.264 43 M C 2.174 178.502 176.300 0.048 0.000 1.082 43 M CA 1.490 56.816 55.300 0.044 0.000 1.119 43 M CB -0.685 31.966 32.600 0.085 0.000 1.398 43 M HN 0.304 nan 8.290 nan 0.000 0.453 44 M N 0.840 120.467 119.600 0.044 0.000 2.349 44 M HA -0.034 4.445 4.480 -0.002 0.000 0.266 44 M C 1.608 177.928 176.300 0.033 0.000 1.076 44 M CA 1.112 56.435 55.300 0.038 0.000 1.126 44 M CB -0.124 32.497 32.600 0.036 0.000 1.392 44 M HN 0.357 nan 8.290 nan 0.000 0.440 45 S N 0.262 115.982 115.700 0.033 0.000 2.387 45 S HA 0.019 4.488 4.470 -0.002 0.000 0.226 45 S C 1.282 175.898 174.600 0.027 0.000 1.026 45 S CA 0.963 59.180 58.200 0.028 0.000 0.972 45 S CB -0.527 62.690 63.200 0.028 0.000 0.814 45 S HN 0.764 nan 8.310 nan 0.000 0.477 46 G N 2.967 111.784 108.800 0.029 0.000 2.305 46 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.287 46 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.287 46 G C -0.411 174.505 174.900 0.026 0.000 1.036 46 G CA 0.219 45.337 45.100 0.029 0.000 0.887 46 G HN 0.456 nan 8.290 nan 0.000 0.505 47 D N -0.098 120.317 120.400 0.026 0.000 2.362 47 D HA 0.203 4.842 4.640 -0.002 0.000 0.238 47 D C 0.707 177.025 176.300 0.029 0.000 1.212 47 D CA 0.358 54.373 54.000 0.026 0.000 0.902 47 D CB 0.592 41.408 40.800 0.027 0.000 1.180 47 D HN 0.003 nan 8.370 nan 0.000 0.445 48 K N -0.038 120.378 120.400 0.028 0.000 2.201 48 K HA 0.343 4.662 4.320 -0.002 0.000 0.278 48 K C 0.840 177.466 176.600 0.042 0.000 1.027 48 K CA -0.350 55.951 56.287 0.022 0.000 0.909 48 K CB 1.321 33.828 32.500 0.013 0.000 1.062 48 K HN 0.725 nan 8.250 nan 0.000 0.465 49 G N 1.962 110.784 108.800 0.036 0.000 2.159 49 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.256 49 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.256 49 G C 0.154 175.194 174.900 0.233 0.000 0.977 49 G CA 0.626 45.801 45.100 0.125 0.000 0.652 49 G HN 0.641 nan 8.290 nan 0.000 0.531 50 I N -2.844 117.811 120.570 0.142 0.000 2.730 50 I HA 0.912 5.081 4.170 -0.002 0.000 0.298 50 I C -0.312 175.851 176.117 0.077 0.000 1.089 50 I CA -1.147 60.220 61.300 0.112 0.000 1.041 50 I CB 2.489 40.525 38.000 0.060 0.000 1.235 50 I HN 0.040 nan 8.210 nan 0.000 0.423 51 S N 2.756 118.486 115.700 0.050 0.000 2.552 51 S HA 0.928 5.397 4.470 -0.002 0.000 0.272 51 S C -1.103 173.451 174.600 -0.077 0.000 1.150 51 S CA -0.589 57.590 58.200 -0.036 0.000 0.849 51 S CB 1.878 65.106 63.200 0.046 0.000 1.113 51 S HN 1.210 nan 8.310 nan 0.000 0.458 52 A N 1.443 124.087 122.820 -0.293 0.000 2.582 52 A HA 0.835 5.154 4.320 -0.002 0.000 0.297 52 A C -2.170 175.077 177.584 -0.562 0.000 1.059 52 A CA -0.606 51.350 52.037 -0.136 0.000 0.705 52 A CB 0.831 19.954 19.000 0.204 0.000 1.279 52 A HN 0.554 nan 8.150 nan 0.000 0.404 53 F N 0.747 120.692 119.950 -0.010 0.000 2.601 53 F HA 0.675 5.201 4.527 -0.001 0.000 0.309 53 F C -2.482 172.989 175.800 -0.548 0.000 1.089 53 F CA -1.945 55.834 58.000 -0.368 0.000 0.940 53 F CB 2.538 41.401 39.000 -0.227 0.000 1.273 53 F HN 0.291 nan 8.300 nan 0.000 0.450 54 P HA 0.175 nan 4.420 nan 0.000 0.274 54 P C -0.788 176.371 177.300 -0.235 0.000 1.237 54 P CA -0.438 62.193 63.100 -0.782 0.000 0.793 54 P CB 0.622 31.802 31.700 -0.866 0.000 0.977 55 E N -0.116 120.033 120.200 -0.084 0.000 2.390 55 E HA 0.026 4.375 4.350 -0.002 0.000 0.261 55 E C 1.162 177.721 176.600 -0.067 0.000 1.076 55 E CA 0.081 56.462 56.400 -0.031 0.000 0.905 55 E CB 0.355 30.072 29.700 0.029 0.000 0.984 55 E HN 0.431 nan 8.360 nan 0.000 0.427 56 S N 1.572 117.237 115.700 -0.059 0.000 2.419 56 S HA -0.158 4.311 4.470 -0.002 0.000 0.233 56 S C 0.942 175.517 174.600 -0.041 0.000 1.016 56 S CA 1.364 59.524 58.200 -0.066 0.000 0.974 56 S CB -0.065 63.098 63.200 -0.061 0.000 0.786 56 S HN 0.623 nan 8.310 nan 0.000 0.492 57 D N 0.397 120.789 120.400 -0.014 0.000 2.424 57 D HA 0.170 4.809 4.640 -0.002 0.000 0.220 57 D C -0.011 176.310 176.300 0.034 0.000 1.150 57 D CA -0.378 53.626 54.000 0.007 0.000 0.831 57 D CB -0.936 39.875 40.800 0.018 0.000 0.981 57 D HN 0.603 nan 8.370 nan 0.000 0.500 58 N N 0.538 119.252 118.700 0.024 0.000 2.875 58 N HA 0.015 4.754 4.740 -0.002 0.000 0.253 58 N C -0.222 175.294 175.510 0.010 0.000 1.296 58 N CA -0.388 52.708 53.050 0.077 0.000 0.816 58 N CB 0.833 39.407 38.487 0.145 0.000 1.504 58 N HN -0.140 nan 8.380 nan 0.000 0.582 59 L N 3.153 124.269 121.223 -0.177 0.000 2.353 59 L HA 0.134 4.473 4.340 -0.002 0.000 0.220 59 L C 0.787 177.540 176.870 -0.195 0.000 1.133 59 L CA 1.713 56.369 54.840 -0.306 0.000 0.798 59 L CB -0.318 41.425 42.059 -0.527 0.000 0.922 59 L HN 0.588 nan 8.230 nan 0.000 0.445 60 F N -0.897 119.193 119.950 0.234 0.000 2.797 60 F HA 0.130 4.656 4.527 -0.003 0.000 0.302 60 F C 1.115 177.166 175.800 0.418 0.000 1.130 60 F CA 0.075 58.252 58.000 0.295 0.000 1.387 60 F CB -0.154 38.952 39.000 0.178 0.000 1.107 60 F HN -0.076 nan 8.300 nan 0.000 0.577 61 K N 0.078 120.789 120.400 0.518 0.000 2.471 61 K HA 0.326 4.645 4.320 -0.002 0.000 0.252 61 K C -1.734 175.208 176.600 0.569 0.000 0.938 61 K CA -0.561 55.988 56.287 0.437 0.000 0.796 61 K CB 1.269 33.917 32.500 0.246 0.000 1.161 61 K HN -0.109 nan 8.250 nan 0.000 0.425 62 W N 2.309 123.695 121.300 0.142 0.000 2.799 62 W HA 0.561 5.221 4.660 -0.000 0.000 0.349 62 W C -0.917 175.637 176.519 0.057 0.000 1.100 62 W CA -0.787 56.629 57.345 0.117 0.000 1.174 62 W CB 1.659 31.220 29.460 0.168 0.000 1.427 62 W HN 0.099 nan 8.180 nan 0.000 0.547 63 V N 1.738 121.834 119.914 0.303 0.000 2.588 63 V HA 0.899 5.018 4.120 -0.002 0.000 0.304 63 V C 0.125 176.324 176.094 0.175 0.000 1.042 63 V CA -0.745 61.664 62.300 0.181 0.000 0.877 63 V CB 1.281 33.183 31.823 0.132 0.000 0.996 63 V HN 0.649 nan 8.190 nan 0.000 0.425 64 G N 2.157 111.024 108.800 0.112 0.000 2.630 64 G HA2 0.733 4.692 3.960 -0.002 0.000 0.296 64 G HA3 0.733 4.692 3.960 -0.002 0.000 0.296 64 G C -0.990 173.947 174.900 0.061 0.000 1.285 64 G CA -0.538 44.613 45.100 0.084 0.000 0.958 64 G HN 0.549 nan 8.290 nan 0.000 0.479 65 T N 0.480 115.070 114.554 0.061 0.000 2.886 65 T HA 0.583 4.932 4.350 -0.002 0.000 0.292 65 T C -0.572 174.160 174.700 0.054 0.000 1.012 65 T CA -0.114 62.017 62.100 0.051 0.000 0.982 65 T CB 1.244 70.142 68.868 0.051 0.000 1.018 65 T HN 0.353 nan 8.240 nan 0.000 0.451 66 I N 2.709 123.310 120.570 0.051 0.000 2.545 66 I HA 0.395 4.564 4.170 -0.002 0.000 0.292 66 I C -0.268 175.888 176.117 0.066 0.000 1.040 66 I CA -0.964 60.397 61.300 0.101 0.000 1.068 66 I CB 1.832 39.896 38.000 0.106 0.000 1.251 66 I HN 0.512 nan 8.210 nan 0.000 0.424 67 H N 3.417 122.583 119.070 0.160 0.000 2.472 67 H HA 0.330 4.885 4.556 -0.001 0.000 0.338 67 H C 0.198 175.635 175.328 0.181 0.000 1.133 67 H CA -0.501 55.644 56.048 0.163 0.000 1.216 67 H CB 2.110 31.939 29.762 0.111 0.000 1.497 67 H HN 0.782 nan 8.280 nan 0.000 0.500 68 G N 0.846 109.844 108.800 0.331 0.000 2.554 68 G HA2 0.315 4.274 3.960 -0.002 0.000 0.238 68 G HA3 0.315 4.274 3.960 -0.002 0.000 0.238 68 G C -0.028 175.021 174.900 0.247 0.000 1.259 68 G CA -0.226 45.069 45.100 0.325 0.000 0.843 68 G HN 0.706 nan 8.290 nan 0.000 0.582 69 A N 0.791 123.740 122.820 0.216 0.000 2.340 69 A HA 0.705 5.024 4.320 -0.002 0.000 0.268 69 A C 0.920 178.586 177.584 0.136 0.000 1.100 69 A CA 0.208 52.338 52.037 0.155 0.000 0.803 69 A CB 0.387 19.467 19.000 0.134 0.000 1.043 69 A HN 1.883 nan 8.150 nan 0.000 0.488 70 A N 0.816 123.694 122.820 0.097 0.000 2.531 70 A HA 0.478 4.797 4.320 -0.002 0.000 0.236 70 A C 1.558 179.184 177.584 0.070 0.000 1.062 70 A CA 0.758 52.839 52.037 0.074 0.000 0.760 70 A CB -0.626 18.404 19.000 0.051 0.000 0.995 70 A HN 2.753 nan 8.150 nan 0.000 0.501 71 G N 0.836 109.670 108.800 0.057 0.000 2.159 71 G HA2 -0.120 3.839 3.960 -0.002 0.000 0.256 71 G HA3 -0.120 3.839 3.960 -0.002 0.000 0.256 71 G C 0.480 175.411 174.900 0.052 0.000 0.977 71 G CA 1.286 46.413 45.100 0.045 0.000 0.652 71 G HN 2.294 nan 8.290 nan 0.000 0.531 72 T N -3.363 111.242 114.554 0.085 0.000 2.910 72 T HA 0.676 5.025 4.350 -0.002 0.000 0.287 72 T C 1.574 176.316 174.700 0.071 0.000 1.050 72 T CA 0.468 62.631 62.100 0.105 0.000 1.011 72 T CB 1.699 70.702 68.868 0.224 0.000 1.195 72 T HN 1.309 nan 8.240 nan 0.000 0.540 73 V N -1.458 118.461 119.914 0.008 0.000 3.078 73 V HA 0.075 4.193 4.120 -0.002 0.000 0.265 73 V C 1.387 177.404 176.094 -0.129 0.000 1.122 73 V CA 0.856 63.099 62.300 -0.094 0.000 1.141 73 V CB -1.747 29.956 31.823 -0.200 0.000 0.735 73 V HN 0.846 nan 8.190 nan 0.000 0.498 74 Y N 0.890 121.308 120.300 0.196 0.000 2.461 74 Y HA 0.367 4.914 4.550 -0.005 0.000 0.277 74 Y C 1.371 177.351 175.900 0.133 0.000 1.182 74 Y CA -0.513 57.713 58.100 0.211 0.000 1.276 74 Y CB -0.148 38.487 38.460 0.293 0.000 1.087 74 Y HN 0.379 nan 8.280 nan 0.000 0.519 75 E N 1.298 121.604 120.200 0.176 0.000 2.502 75 E HA -0.138 4.211 4.350 -0.002 0.000 0.261 75 E C 0.047 176.696 176.600 0.080 0.000 0.974 75 E CA 0.668 57.145 56.400 0.127 0.000 0.936 75 E CB 0.162 29.910 29.700 0.079 0.000 0.926 75 E HN 0.368 nan 8.360 nan 0.000 0.459 76 D N 1.484 121.940 120.400 0.093 0.000 2.946 76 D HA -0.205 4.434 4.640 -0.002 0.000 0.202 76 D C -0.429 175.872 176.300 0.002 0.000 1.068 76 D CA 0.914 54.951 54.000 0.061 0.000 1.011 76 D CB -1.062 39.752 40.800 0.023 0.000 1.105 76 D HN 0.345 nan 8.370 nan 0.000 0.425 77 L N 0.381 121.593 121.223 -0.019 0.000 2.334 77 L HA 0.610 4.949 4.340 -0.002 0.000 0.272 77 L C 0.864 177.665 176.870 -0.115 0.000 1.020 77 L CA -0.844 53.835 54.840 -0.267 0.000 0.812 77 L CB 1.851 43.664 42.059 -0.411 0.000 1.264 77 L HN -0.050 nan 8.230 nan 0.000 0.439 78 R N 0.957 121.302 120.500 -0.259 0.000 2.771 78 R HA 0.684 5.023 4.340 -0.002 0.000 0.274 78 R C -2.023 174.071 176.300 -0.342 0.000 0.987 78 R CA -0.935 55.013 56.100 -0.254 0.000 0.908 78 R CB 1.678 31.718 30.300 -0.433 0.000 1.213 78 R HN 0.362 nan 8.270 nan 0.000 0.468 79 Y N 0.254 120.613 120.300 0.098 0.000 2.492 79 Y HA 0.415 4.967 4.550 0.004 0.000 0.346 79 Y C -0.350 175.633 175.900 0.139 0.000 0.997 79 Y CA -1.006 57.226 58.100 0.221 0.000 1.025 79 Y CB 2.756 41.466 38.460 0.418 0.000 1.263 79 Y HN 0.368 nan 8.280 nan 0.000 0.454 80 K N 2.966 123.539 120.400 0.288 0.000 2.130 80 K HA 0.745 5.064 4.320 -0.002 0.000 0.268 80 K C -1.505 175.175 176.600 0.133 0.000 0.983 80 K CA -0.636 55.748 56.287 0.162 0.000 0.893 80 K CB 1.286 33.858 32.500 0.119 0.000 1.066 80 K HN 0.447 nan 8.250 nan 0.000 0.450 81 L N 0.745 121.977 121.223 0.016 0.000 2.393 81 L HA 0.363 4.702 4.340 -0.002 0.000 0.260 81 L C -0.477 176.365 176.870 -0.047 0.000 1.002 81 L CA -0.615 54.165 54.840 -0.100 0.000 0.818 81 L CB 2.202 44.080 42.059 -0.302 0.000 1.369 81 L HN 0.659 nan 8.230 nan 0.000 0.412 82 S N 1.319 116.980 115.700 -0.064 0.000 2.537 82 S HA 0.916 5.385 4.470 -0.002 0.000 0.301 82 S C -0.922 173.606 174.600 -0.120 0.000 1.092 82 S CA -0.742 57.438 58.200 -0.033 0.000 1.048 82 S CB 1.490 64.683 63.200 -0.012 0.000 1.053 82 S HN 0.352 nan 8.310 nan 0.000 0.501 83 L N 1.783 122.932 121.223 -0.124 0.000 2.372 83 L HA 0.528 4.867 4.340 -0.002 0.000 0.274 83 L C -0.251 176.367 176.870 -0.420 0.000 0.988 83 L CA -0.144 54.469 54.840 -0.378 0.000 0.833 83 L CB 1.743 43.517 42.059 -0.474 0.000 1.236 83 L HN 0.765 nan 8.230 nan 0.000 0.410 84 E N 3.112 123.016 120.200 -0.494 0.000 2.165 84 E HA 0.472 4.821 4.350 -0.002 0.000 0.266 84 E C -1.324 174.965 176.600 -0.518 0.000 0.889 84 E CA -0.604 55.614 56.400 -0.302 0.000 0.756 84 E CB 1.713 31.332 29.700 -0.134 0.000 1.131 84 E HN 0.239 nan 8.360 nan 0.000 0.411 85 F N 4.240 124.116 119.950 -0.124 0.000 2.404 85 F HA 0.294 4.822 4.527 0.003 0.000 0.345 85 F C -1.491 174.276 175.800 -0.055 0.000 1.110 85 F CA -2.002 55.883 58.000 -0.193 0.000 1.130 85 F CB 0.520 39.331 39.000 -0.316 0.000 1.129 85 F HN 0.266 nan 8.300 nan 0.000 0.500 86 P HA 0.099 nan 4.420 nan 0.000 0.276 86 P C 0.333 177.700 177.300 0.111 0.000 1.252 86 P CA -0.319 62.822 63.100 0.068 0.000 0.802 86 P CB 1.295 33.023 31.700 0.046 0.000 1.035 87 S N 0.208 115.924 115.700 0.027 0.000 2.419 87 S HA -0.076 4.393 4.470 -0.002 0.000 0.233 87 S C 1.825 176.483 174.600 0.096 0.000 1.016 87 S CA 1.132 59.338 58.200 0.009 0.000 0.974 87 S CB -1.377 61.800 63.200 -0.037 0.000 0.786 87 S HN 0.688 nan 8.310 nan 0.000 0.492 88 G N -0.361 108.517 108.800 0.130 0.000 3.233 88 G HA2 0.200 4.159 3.960 -0.002 0.000 0.227 88 G HA3 0.200 4.159 3.960 -0.002 0.000 0.227 88 G C -0.017 175.032 174.900 0.248 0.000 1.175 88 G CA -0.640 44.556 45.100 0.160 0.000 0.781 88 G HN 0.519 nan 8.290 nan 0.000 0.542 89 Y N 2.306 122.704 120.300 0.163 0.000 2.683 89 Y HA 0.184 4.733 4.550 -0.003 0.000 0.340 89 Y C -0.902 175.126 175.900 0.213 0.000 1.245 89 Y CA -1.452 56.776 58.100 0.214 0.000 1.485 89 Y CB 1.308 39.921 38.460 0.254 0.000 1.328 89 Y HN 0.028 nan 8.280 nan 0.000 0.603 90 P HA -0.074 nan 4.420 nan 0.000 0.255 90 P C 0.798 178.136 177.300 0.062 0.000 1.248 90 P CA 0.770 63.420 63.100 -0.751 0.000 0.807 90 P CB -0.207 31.097 31.700 -0.660 0.000 1.150 91 Y N 1.301 121.621 120.300 0.034 0.000 2.181 91 Y HA -0.065 4.485 4.550 0.000 0.000 0.288 91 Y C 0.812 176.854 175.900 0.237 0.000 1.146 91 Y CA 1.013 59.187 58.100 0.124 0.000 1.164 91 Y CB 0.142 38.638 38.460 0.061 0.000 0.982 91 Y HN -0.073 nan 8.280 nan 0.000 0.515 92 N N 0.273 119.099 118.700 0.210 0.000 2.417 92 N HA 0.397 5.136 4.740 -0.002 0.000 0.300 92 N C -0.801 174.514 175.510 -0.326 0.000 1.102 92 N CA 0.043 53.085 53.050 -0.014 0.000 0.886 92 N CB 1.597 40.119 38.487 0.059 0.000 1.203 92 N HN 0.162 nan 8.380 nan 0.000 0.496 93 A N 2.222 124.561 122.820 -0.802 0.000 2.386 93 A HA 0.409 4.728 4.320 -0.002 0.000 0.248 93 A C -2.006 175.186 177.584 -0.654 0.000 1.082 93 A CA -0.880 50.356 52.037 -1.334 0.000 0.789 93 A CB -0.235 18.112 19.000 -1.088 0.000 1.025 93 A HN 0.445 nan 8.150 nan 0.000 0.490 94 P HA 0.243 nan 4.420 nan 0.000 0.276 94 P C -0.487 176.504 177.300 -0.515 0.000 1.252 94 P CA -0.121 62.581 63.100 -0.664 0.000 0.802 94 P CB 0.556 31.559 31.700 -1.161 0.000 1.035 95 T N 0.854 115.147 114.554 -0.436 0.000 2.743 95 T HA 0.338 4.687 4.350 -0.002 0.000 0.293 95 T C -0.023 174.485 174.700 -0.319 0.000 0.945 95 T CA -0.207 61.713 62.100 -0.299 0.000 1.030 95 T CB 0.172 68.913 68.868 -0.211 0.000 0.912 95 T HN 0.084 nan 8.240 nan 0.000 0.483 96 V N 5.114 124.866 119.914 -0.269 0.000 2.540 96 V HA 0.572 4.691 4.120 -0.002 0.000 0.302 96 V C -0.156 175.816 176.094 -0.202 0.000 1.035 96 V CA -0.875 61.266 62.300 -0.266 0.000 0.873 96 V CB 1.712 33.363 31.823 -0.287 0.000 0.992 96 V HN 0.768 nan 8.190 nan 0.000 0.428 97 K N 3.385 123.675 120.400 -0.183 0.000 2.502 97 K HA 0.598 4.917 4.320 -0.002 0.000 0.257 97 K C -1.505 175.031 176.600 -0.107 0.000 0.938 97 K CA -0.730 55.497 56.287 -0.100 0.000 0.819 97 K CB 2.601 35.084 32.500 -0.028 0.000 1.333 97 K HN 0.373 nan 8.250 nan 0.000 0.434 98 F N 2.125 122.055 119.950 -0.034 0.000 2.456 98 F HA 0.138 4.662 4.527 -0.006 0.000 0.358 98 F C 1.438 177.259 175.800 0.036 0.000 1.095 98 F CA -0.084 57.918 58.000 0.003 0.000 1.216 98 F CB 0.548 39.541 39.000 -0.011 0.000 1.125 98 F HN 0.376 nan 8.300 nan 0.000 0.549 99 L N 1.210 122.574 121.223 0.235 0.000 2.253 99 L HA 0.064 4.403 4.340 -0.002 0.000 0.205 99 L C 0.792 177.775 176.870 0.188 0.000 1.078 99 L CA 0.584 55.521 54.840 0.161 0.000 0.805 99 L CB -0.191 41.934 42.059 0.110 0.000 0.963 99 L HN 0.466 nan 8.230 nan 0.000 0.459 100 T N 1.955 116.676 114.554 0.279 0.000 2.794 100 T HA 0.216 4.565 4.350 -0.002 0.000 0.296 100 T C -2.309 172.580 174.700 0.314 0.000 0.949 100 T CA -1.035 61.224 62.100 0.265 0.000 1.101 100 T CB 1.045 70.115 68.868 0.337 0.000 0.905 100 T HN -0.120 nan 8.240 nan 0.000 0.516 101 P HA 0.105 nan 4.420 nan 0.000 0.262 101 P C -0.699 176.755 177.300 0.256 0.000 1.182 101 P CA -0.225 62.977 63.100 0.172 0.000 0.761 101 P CB 0.271 32.041 31.700 0.117 0.000 0.795 102 C N 5.951 125.284 119.300 0.055 0.000 2.364 102 C HA 0.444 4.903 4.460 -0.002 0.000 0.324 102 C C -0.983 174.041 174.990 0.058 0.000 1.234 102 C CA -0.742 58.206 59.018 -0.117 0.000 1.417 102 C CB -0.699 26.367 27.740 -1.122 0.000 2.101 102 C HN 0.580 nan 8.230 nan 0.000 0.466 103 Y N 7.057 127.455 120.300 0.164 0.000 2.404 103 Y HA 0.587 5.143 4.550 0.009 0.000 0.344 103 Y C -0.008 176.132 175.900 0.399 0.000 0.970 103 Y CA 0.388 58.622 58.100 0.223 0.000 1.180 103 Y CB -0.149 38.447 38.460 0.227 0.000 1.138 103 Y HN 0.853 nan 8.280 nan 0.000 0.510 104 H N 6.889 125.880 119.070 -0.131 0.000 3.094 104 H HA 0.228 4.778 4.556 -0.010 0.000 0.346 104 H C -2.635 172.598 175.328 -0.158 0.000 1.238 104 H CA -1.770 54.273 56.048 -0.008 0.000 1.209 104 H CB 2.744 32.423 29.762 -0.138 0.000 1.911 104 H HN 0.335 nan 8.280 nan 0.000 0.540 105 P HA -0.065 nan 4.420 nan 0.000 0.218 105 P C 0.014 177.278 177.300 -0.060 0.000 1.148 105 P CA 1.608 64.548 63.100 -0.266 0.000 0.822 105 P CB 0.242 31.669 31.700 -0.454 0.000 0.784 106 N N -1.661 117.150 118.700 0.186 0.000 2.279 106 N HA 0.154 4.893 4.740 -0.002 0.000 0.226 106 N C -0.871 174.679 175.510 0.065 0.000 1.126 106 N CA -0.149 52.971 53.050 0.116 0.000 0.846 106 N CB 0.519 39.066 38.487 0.100 0.000 1.050 106 N HN -0.069 nan 8.380 nan 0.000 0.502 107 V N 1.002 120.947 119.914 0.053 0.000 2.656 107 V HA 0.265 4.384 4.120 -0.002 0.000 0.307 107 V C -0.477 175.619 176.094 0.003 0.000 1.051 107 V CA -0.987 61.312 62.300 -0.003 0.000 0.893 107 V CB 1.889 33.630 31.823 -0.136 0.000 0.999 107 V HN 0.189 nan 8.190 nan 0.000 0.426 108 D N 1.792 122.205 120.400 0.021 0.000 2.564 108 D HA 0.210 4.849 4.640 -0.002 0.000 0.273 108 D C 1.355 177.677 176.300 0.036 0.000 1.192 108 D CA 0.295 54.310 54.000 0.024 0.000 1.080 108 D CB 0.595 41.408 40.800 0.022 0.000 1.160 108 D HN 0.540 nan 8.370 nan 0.000 0.607 109 T N -3.096 111.481 114.554 0.040 0.000 2.929 109 T HA -0.157 4.192 4.350 -0.002 0.000 0.271 109 T C 1.175 175.904 174.700 0.048 0.000 1.085 109 T CA 0.937 63.066 62.100 0.047 0.000 1.125 109 T CB -0.249 68.643 68.868 0.041 0.000 0.874 109 T HN 0.291 nan 8.240 nan 0.000 0.494 110 Q N 0.631 120.458 119.800 0.044 0.000 2.360 110 Q HA 0.300 4.639 4.340 -0.002 0.000 0.202 110 Q C 1.792 177.832 176.000 0.067 0.000 0.915 110 Q CA 0.677 56.508 55.803 0.045 0.000 0.943 110 Q CB 0.253 29.009 28.738 0.030 0.000 1.064 110 Q HN 0.797 nan 8.270 nan 0.000 0.511 111 G N 1.484 110.335 108.800 0.086 0.000 2.157 111 G HA2 -0.216 3.743 3.960 -0.002 0.000 0.248 111 G HA3 -0.216 3.743 3.960 -0.002 0.000 0.248 111 G C 0.093 175.082 174.900 0.148 0.000 0.979 111 G CA -0.093 45.101 45.100 0.156 0.000 0.650 111 G HN 0.260 nan 8.290 nan 0.000 0.529 112 N N 0.116 118.861 118.700 0.075 0.000 2.508 112 N HA 0.501 5.240 4.740 -0.002 0.000 0.264 112 N C 0.376 175.919 175.510 0.054 0.000 1.216 112 N CA 0.323 53.397 53.050 0.039 0.000 0.943 112 N CB 0.867 39.361 38.487 0.011 0.000 1.113 112 N HN 0.374 nan 8.380 nan 0.000 0.447 113 I N 0.114 120.698 120.570 0.023 0.000 2.433 113 I HA 0.117 4.286 4.170 -0.002 0.000 0.292 113 I C 0.405 176.513 176.117 -0.014 0.000 1.001 113 I CA -0.694 60.616 61.300 0.017 0.000 1.119 113 I CB 1.828 39.825 38.000 -0.006 0.000 1.289 113 I HN 0.289 nan 8.210 nan 0.000 0.438 114 S N 7.272 122.964 115.700 -0.012 0.000 2.409 114 S HA 0.557 5.026 4.470 -0.002 0.000 0.308 114 S C -0.881 173.704 174.600 -0.025 0.000 1.080 114 S CA -0.399 57.791 58.200 -0.017 0.000 1.081 114 S CB -0.121 63.071 63.200 -0.013 0.000 1.009 114 S HN 0.427 nan 8.310 nan 0.000 0.502 115 L N 5.909 127.117 121.223 -0.025 0.000 2.516 115 L HA 0.463 4.802 4.340 -0.002 0.000 0.267 115 L C 0.662 177.531 176.870 -0.002 0.000 0.957 115 L CA -0.421 54.404 54.840 -0.025 0.000 0.860 115 L CB 1.681 43.714 42.059 -0.043 0.000 1.265 115 L HN 0.637 nan 8.230 nan 0.000 0.403 116 D N 4.341 124.744 120.400 0.005 0.000 2.133 116 D HA -0.291 4.348 4.640 -0.002 0.000 0.195 116 D C 1.539 177.886 176.300 0.077 0.000 0.997 116 D CA 2.405 56.423 54.000 0.030 0.000 0.840 116 D CB -0.526 40.287 40.800 0.022 0.000 0.947 116 D HN 0.729 nan 8.370 nan 0.000 0.452 117 I N -2.575 118.048 120.570 0.089 0.000 2.916 117 I HA -0.008 4.161 4.170 -0.002 0.000 0.267 117 I C 1.904 178.210 176.117 0.316 0.000 1.263 117 I CA 0.685 62.109 61.300 0.206 0.000 1.471 117 I CB -0.330 37.740 38.000 0.118 0.000 1.089 117 I HN -0.068 nan 8.210 nan 0.000 0.468 118 L N 0.152 121.468 121.223 0.155 0.000 2.592 118 L HA 0.214 4.553 4.340 -0.002 0.000 0.227 118 L C 1.839 178.729 176.870 0.033 0.000 1.127 118 L CA 0.411 55.297 54.840 0.077 0.000 0.884 118 L CB -0.098 41.941 42.059 -0.034 0.000 1.065 118 L HN 0.302 nan 8.230 nan 0.000 0.457 119 K N -0.372 120.079 120.400 0.084 0.000 4.260 119 K HA 0.057 4.376 4.320 -0.002 0.000 0.295 119 K C 1.407 178.058 176.600 0.085 0.000 1.029 119 K CA -0.079 56.236 56.287 0.047 0.000 1.752 119 K CB 0.172 32.681 32.500 0.016 0.000 3.226 119 K HN -0.111 nan 8.250 nan 0.000 0.891 120 E N 1.639 121.872 120.200 0.055 0.000 2.209 120 E HA -0.202 4.147 4.350 -0.002 0.000 0.196 120 E C 0.627 177.265 176.600 0.063 0.000 0.993 120 E CA 1.503 57.931 56.400 0.046 0.000 0.819 120 E CB -0.083 29.631 29.700 0.024 0.000 0.745 120 E HN 0.265 nan 8.360 nan 0.000 0.477 121 K N 0.458 120.914 120.400 0.095 0.000 2.446 121 K HA 0.065 4.384 4.320 -0.002 0.000 0.203 121 K C 0.219 176.919 176.600 0.167 0.000 1.027 121 K CA -0.481 55.865 56.287 0.098 0.000 1.166 121 K CB -0.013 32.544 32.500 0.095 0.000 0.869 121 K HN 0.228 nan 8.250 nan 0.000 0.504 122 W N 1.917 123.225 121.300 0.013 0.000 2.181 122 W HA 0.087 4.745 4.660 -0.003 0.000 0.335 122 W C -0.500 175.932 176.519 -0.145 0.000 1.310 122 W CA 0.583 57.944 57.345 0.026 0.000 1.226 122 W CB 0.944 30.396 29.460 -0.014 0.000 1.155 122 W HN -0.086 nan 8.180 nan 0.000 0.565 123 S N 3.840 118.681 115.700 -1.431 0.000 2.538 123 S HA 0.546 5.015 4.470 -0.002 0.000 0.288 123 S C 0.479 174.086 174.600 -1.656 0.000 1.108 123 S CA -0.056 57.309 58.200 -1.393 0.000 0.971 123 S CB 1.712 64.094 63.200 -1.364 0.000 1.041 123 S HN 0.709 nan 8.310 nan 0.000 0.483 124 A N 4.094 126.384 122.820 -0.883 0.000 2.259 124 A HA 0.158 4.477 4.320 -0.002 0.000 0.212 124 A C 1.478 178.788 177.584 -0.455 0.000 1.178 124 A CA 0.794 52.529 52.037 -0.503 0.000 0.734 124 A CB -0.669 18.221 19.000 -0.184 0.000 0.774 124 A HN 0.843 nan 8.150 nan 0.000 0.481 125 L N -1.322 119.542 121.223 -0.598 0.000 2.509 125 L HA 0.092 4.431 4.340 -0.002 0.000 0.222 125 L C 0.181 176.902 176.870 -0.249 0.000 1.123 125 L CA -0.259 54.353 54.840 -0.379 0.000 0.856 125 L CB -0.305 41.536 42.059 -0.364 0.000 0.985 125 L HN 0.314 nan 8.230 nan 0.000 0.456 126 Y N 1.054 121.086 120.300 -0.446 0.000 2.300 126 Y HA 0.286 4.834 4.550 -0.003 0.000 0.328 126 Y C 0.433 176.300 175.900 -0.054 0.000 1.270 126 Y CA -1.947 55.968 58.100 -0.309 0.000 1.352 126 Y CB 0.386 38.539 38.460 -0.512 0.000 1.286 126 Y HN 0.089 nan 8.280 nan 0.000 0.536 127 D N -2.123 118.425 120.400 0.248 0.000 2.732 127 D HA 0.266 4.905 4.640 -0.002 0.000 0.292 127 D C 0.453 176.889 176.300 0.227 0.000 1.135 127 D CA -0.758 53.401 54.000 0.266 0.000 1.071 127 D CB 0.553 41.447 40.800 0.156 0.000 1.457 127 D HN 0.188 nan 8.370 nan 0.000 0.547 128 V N 0.006 120.001 119.914 0.136 0.000 2.332 128 V HA -0.231 3.888 4.120 -0.002 0.000 0.248 128 V C 2.693 178.811 176.094 0.041 0.000 1.055 128 V CA 2.454 64.778 62.300 0.040 0.000 1.038 128 V CB -0.760 30.985 31.823 -0.130 0.000 0.651 128 V HN 0.623 nan 8.190 nan 0.000 0.450 129 R N -0.231 120.300 120.500 0.052 0.000 2.091 129 R HA -0.191 4.148 4.340 -0.002 0.000 0.238 129 R C 2.314 178.620 176.300 0.009 0.000 1.136 129 R CA 2.245 58.365 56.100 0.034 0.000 0.959 129 R CB -0.517 29.807 30.300 0.040 0.000 0.856 129 R HN 0.526 nan 8.270 nan 0.000 0.437 130 T N 1.142 115.701 114.554 0.008 0.000 2.746 130 T HA -0.082 4.267 4.350 -0.002 0.000 0.267 130 T C 1.825 176.473 174.700 -0.086 0.000 1.039 130 T CA 1.513 63.574 62.100 -0.064 0.000 1.142 130 T CB -0.111 68.690 68.868 -0.111 0.000 0.866 130 T HN 0.210 nan 8.240 nan 0.000 0.444 131 I N 0.780 121.340 120.570 -0.017 0.000 2.179 131 I HA -0.149 4.020 4.170 -0.002 0.000 0.242 131 I C 2.252 178.330 176.117 -0.066 0.000 1.088 131 I CA 1.278 62.565 61.300 -0.023 0.000 1.357 131 I CB -0.406 37.609 38.000 0.025 0.000 1.051 131 I HN 0.208 nan 8.210 nan 0.000 0.409 132 L N 0.075 121.268 121.223 -0.049 0.000 2.056 132 L HA -0.208 4.131 4.340 -0.002 0.000 0.207 132 L C 2.539 179.383 176.870 -0.043 0.000 1.078 132 L CA 1.253 56.061 54.840 -0.054 0.000 0.749 132 L CB -0.579 41.467 42.059 -0.022 0.000 0.901 132 L HN 0.269 nan 8.230 nan 0.000 0.433 133 L N -0.791 120.411 121.223 -0.035 0.000 2.046 133 L HA -0.177 4.162 4.340 -0.002 0.000 0.208 133 L C 2.713 179.554 176.870 -0.049 0.000 1.077 133 L CA 1.093 55.915 54.840 -0.029 0.000 0.747 133 L CB -0.465 41.577 42.059 -0.028 0.000 0.896 133 L HN 0.200 nan 8.230 nan 0.000 0.432 134 S N -0.033 115.619 115.700 -0.080 0.000 2.383 134 S HA -0.089 4.380 4.470 -0.002 0.000 0.227 134 S C 1.947 176.495 174.600 -0.088 0.000 1.026 134 S CA 1.120 59.264 58.200 -0.093 0.000 0.981 134 S CB -0.211 62.910 63.200 -0.130 0.000 0.818 134 S HN 0.291 nan 8.310 nan 0.000 0.472 135 I N 1.437 121.948 120.570 -0.099 0.000 2.353 135 I HA -0.181 3.987 4.170 -0.002 0.000 0.248 135 I C 2.788 178.851 176.117 -0.089 0.000 1.119 135 I CA 1.038 62.267 61.300 -0.119 0.000 1.417 135 I CB -0.287 37.604 38.000 -0.181 0.000 1.078 135 I HN 0.334 nan 8.210 nan 0.000 0.421 136 Q N 0.606 120.377 119.800 -0.050 0.000 2.084 136 Q HA -0.201 4.138 4.340 -0.002 0.000 0.202 136 Q C 2.257 178.254 176.000 -0.006 0.000 0.978 136 Q CA 2.011 57.810 55.803 -0.007 0.000 0.844 136 Q CB 0.076 28.832 28.738 0.031 0.000 0.898 136 Q HN 0.398 nan 8.270 nan 0.000 0.426 137 S N 0.769 116.460 115.700 -0.015 0.000 2.383 137 S HA -0.132 4.337 4.470 -0.002 0.000 0.227 137 S C 1.726 176.321 174.600 -0.009 0.000 1.026 137 S CA 0.932 59.132 58.200 -0.001 0.000 0.981 137 S CB -0.261 62.931 63.200 -0.014 0.000 0.818 137 S HN 0.402 nan 8.310 nan 0.000 0.472 138 L N 1.866 123.056 121.223 -0.055 0.000 2.191 138 L HA 0.011 4.350 4.340 -0.002 0.000 0.212 138 L C 1.798 178.641 176.870 -0.044 0.000 1.103 138 L CA 1.383 56.179 54.840 -0.075 0.000 0.769 138 L CB -0.520 41.456 42.059 -0.138 0.000 0.908 138 L HN 0.274 nan 8.230 nan 0.000 0.438 139 L N -0.742 120.407 121.223 -0.122 0.000 2.012 139 L HA -0.142 4.197 4.340 -0.002 0.000 0.210 139 L C 2.363 179.358 176.870 0.207 0.000 1.073 139 L CA 1.485 56.220 54.840 -0.176 0.000 0.748 139 L CB -1.246 40.567 42.059 -0.410 0.000 0.891 139 L HN 0.458 nan 8.230 nan 0.000 0.431 140 G N -1.128 107.810 108.800 0.231 0.000 2.777 140 G HA2 -0.037 3.922 3.960 -0.002 0.000 0.211 140 G HA3 -0.037 3.922 3.960 -0.002 0.000 0.211 140 G C 0.526 175.592 174.900 0.277 0.000 1.149 140 G CA -0.057 45.268 45.100 0.375 0.000 0.785 140 G HN 0.362 nan 8.290 nan 0.000 0.536 141 E N 1.270 121.522 120.200 0.086 0.000 3.374 141 E HA 0.184 4.533 4.350 -0.002 0.000 0.223 141 E C -2.532 173.978 176.600 -0.150 0.000 1.210 141 E CA -1.652 54.741 56.400 -0.011 0.000 0.987 141 E CB 1.867 31.577 29.700 0.015 0.000 1.322 141 E HN 0.247 nan 8.360 nan 0.000 0.404 142 P HA 0.004 nan 4.420 nan 0.000 0.274 142 P C -0.437 176.673 177.300 -0.318 0.000 1.246 142 P CA -0.434 62.412 63.100 -0.424 0.000 0.795 142 P CB 0.773 31.864 31.700 -1.014 0.000 1.006 143 N N 1.888 120.463 118.700 -0.209 0.000 2.678 143 N HA 0.086 4.825 4.740 -0.002 0.000 0.231 143 N C 0.874 176.278 175.510 -0.177 0.000 1.038 143 N CA -0.342 52.617 53.050 -0.151 0.000 0.932 143 N CB -0.367 38.068 38.487 -0.087 0.000 1.176 143 N HN 0.155 nan 8.380 nan 0.000 0.511 144 I N 1.325 121.771 120.570 -0.207 0.000 3.001 144 I HA -0.098 4.071 4.170 -0.002 0.000 0.268 144 I C 0.697 176.754 176.117 -0.101 0.000 1.267 144 I CA 0.652 61.842 61.300 -0.182 0.000 1.472 144 I CB -0.339 37.557 38.000 -0.173 0.000 1.089 144 I HN 0.416 nan 8.210 nan 0.000 0.468 145 D N -0.398 119.954 120.400 -0.079 0.000 2.333 145 D HA -0.019 4.620 4.640 -0.002 0.000 0.208 145 D C 1.270 177.544 176.300 -0.045 0.000 0.984 145 D CA 0.557 54.527 54.000 -0.051 0.000 0.873 145 D CB 0.386 41.162 40.800 -0.040 0.000 0.935 145 D HN 0.072 nan 8.370 nan 0.000 0.521 146 S N 1.456 117.124 115.700 -0.053 0.000 2.143 146 S HA 0.251 4.720 4.470 -0.002 0.000 0.188 146 S C -2.695 171.877 174.600 -0.046 0.000 1.431 146 S CA -1.266 56.910 58.200 -0.041 0.000 1.253 146 S CB 0.336 63.514 63.200 -0.036 0.000 1.137 146 S HN -0.100 nan 8.310 nan 0.000 0.457 147 P HA 0.291 nan 4.420 nan 0.000 0.282 147 P C 0.426 177.709 177.300 -0.028 0.000 1.249 147 P CA -0.599 62.470 63.100 -0.050 0.000 0.806 147 P CB 1.413 33.076 31.700 -0.061 0.000 0.984 148 L N 0.651 121.860 121.223 -0.023 0.000 2.515 148 L HA 0.214 4.553 4.340 -0.002 0.000 0.223 148 L C 0.982 177.848 176.870 -0.007 0.000 1.079 148 L CA 0.614 55.448 54.840 -0.009 0.000 0.857 148 L CB -0.129 41.929 42.059 -0.001 0.000 1.050 148 L HN 0.419 nan 8.230 nan 0.000 0.476 149 N N 0.093 118.779 118.700 -0.023 0.000 2.682 149 N HA 0.060 4.799 4.740 -0.002 0.000 0.252 149 N C 0.874 176.374 175.510 -0.015 0.000 1.081 149 N CA 0.088 53.126 53.050 -0.020 0.000 0.844 149 N CB 1.177 39.621 38.487 -0.072 0.000 1.167 149 N HN 0.034 nan 8.380 nan 0.000 0.523 150 T N -0.638 113.927 114.554 0.018 0.000 2.867 150 T HA -0.164 4.185 4.350 -0.002 0.000 0.268 150 T C 1.620 176.344 174.700 0.041 0.000 1.057 150 T CA 1.084 63.194 62.100 0.018 0.000 1.136 150 T CB -0.403 68.479 68.868 0.023 0.000 0.874 150 T HN 0.551 nan 8.240 nan 0.000 0.466 151 H N 1.927 120.993 119.070 -0.007 0.000 2.321 151 H HA 0.059 4.610 4.556 -0.009 0.000 0.300 151 H C 2.450 177.792 175.328 0.023 0.000 1.087 151 H CA 1.908 57.963 56.048 0.012 0.000 1.319 151 H CB -0.561 29.223 29.762 0.035 0.000 1.379 151 H HN 0.502 nan 8.280 nan 0.000 0.501 152 A N 1.049 123.918 122.820 0.081 0.000 1.898 152 A HA -0.004 4.315 4.320 -0.002 0.000 0.216 152 A C 2.718 180.391 177.584 0.148 0.000 1.181 152 A CA 1.571 53.621 52.037 0.022 0.000 0.620 152 A CB -0.975 17.751 19.000 -0.457 0.000 0.819 152 A HN 0.556 nan 8.150 nan 0.000 0.442 153 A N -0.310 122.513 122.820 0.006 0.000 1.972 153 A HA -0.180 4.139 4.320 -0.002 0.000 0.219 153 A C 1.930 179.548 177.584 0.057 0.000 1.169 153 A CA 1.727 53.753 52.037 -0.019 0.000 0.635 153 A CB -0.430 18.529 19.000 -0.067 0.000 0.810 153 A HN 0.645 nan 8.150 nan 0.000 0.446 154 E N -0.703 119.513 120.200 0.027 0.000 2.112 154 E HA 0.009 4.358 4.350 -0.002 0.000 0.190 154 E C 1.900 178.527 176.600 0.045 0.000 0.979 154 E CA 0.413 56.819 56.400 0.009 0.000 0.814 154 E CB -0.128 29.538 29.700 -0.057 0.000 0.762 154 E HN 0.565 nan 8.360 nan 0.000 0.460 155 L N 0.771 122.043 121.223 0.080 0.000 2.217 155 L HA -0.116 4.223 4.340 -0.002 0.000 0.211 155 L C 2.148 179.208 176.870 0.316 0.000 1.107 155 L CA 0.633 55.579 54.840 0.176 0.000 0.783 155 L CB -0.284 41.908 42.059 0.222 0.000 0.919 155 L HN 0.490 nan 8.230 nan 0.000 0.442 156 W N 1.436 122.796 121.300 0.099 0.000 2.313 156 W HA -0.320 4.346 4.660 0.009 0.000 0.293 156 W C 2.349 178.784 176.519 -0.139 0.000 1.216 156 W CA 1.656 58.870 57.345 -0.218 0.000 1.223 156 W CB -0.115 29.154 29.460 -0.318 0.000 1.138 156 W HN 0.148 nan 8.180 nan 0.000 0.535 157 K N 1.266 121.678 120.400 0.019 0.000 2.152 157 K HA -0.239 4.080 4.320 -0.002 0.000 0.206 157 K C 0.083 176.611 176.600 -0.120 0.000 1.048 157 K CA 1.412 57.675 56.287 -0.041 0.000 0.933 157 K CB -0.742 31.769 32.500 0.019 0.000 0.721 157 K HN 0.302 nan 8.250 nan 0.000 0.447 158 N N 0.440 119.080 118.700 -0.100 0.000 2.706 158 N HA 0.167 4.906 4.740 -0.002 0.000 0.240 158 N C -2.288 173.158 175.510 -0.108 0.000 1.039 158 N CA -1.643 51.356 53.050 -0.085 0.000 0.888 158 N CB 1.451 39.924 38.487 -0.023 0.000 1.128 158 N HN -0.164 nan 8.380 nan 0.000 0.512 159 P HA -0.140 nan 4.420 nan 0.000 0.216 159 P C 1.062 178.315 177.300 -0.079 0.000 1.150 159 P CA 1.342 64.287 63.100 -0.257 0.000 0.843 159 P CB 0.298 31.808 31.700 -0.316 0.000 0.787 160 T N -0.726 113.794 114.554 -0.057 0.000 2.708 160 T HA -0.149 4.200 4.350 -0.002 0.000 0.266 160 T C 1.881 176.591 174.700 0.017 0.000 1.037 160 T CA 1.758 63.846 62.100 -0.021 0.000 1.146 160 T CB -0.910 67.945 68.868 -0.023 0.000 0.865 160 T HN 0.064 nan 8.240 nan 0.000 0.435 161 A N 0.442 123.282 122.820 0.033 0.000 1.929 161 A HA 0.063 4.382 4.320 -0.002 0.000 0.216 161 A C 2.011 179.659 177.584 0.105 0.000 1.176 161 A CA 1.022 53.094 52.037 0.058 0.000 0.628 161 A CB -0.878 18.151 19.000 0.049 0.000 0.816 161 A HN 0.490 nan 8.150 nan 0.000 0.444 162 F N 0.529 120.469 119.950 -0.016 0.000 2.102 162 F HA -0.132 4.389 4.527 -0.010 0.000 0.298 162 F C 2.252 178.075 175.800 0.038 0.000 1.105 162 F CA 2.223 60.246 58.000 0.038 0.000 1.239 162 F CB -0.058 38.906 39.000 -0.059 0.000 0.991 162 F HN 0.167 nan 8.300 nan 0.000 0.474 163 K N 0.553 121.067 120.400 0.191 0.000 2.097 163 K HA -0.248 4.071 4.320 -0.002 0.000 0.206 163 K C 2.305 178.905 176.600 -0.000 0.000 1.049 163 K CA 1.577 57.906 56.287 0.070 0.000 0.933 163 K CB -0.217 32.291 32.500 0.014 0.000 0.717 163 K HN 0.225 nan 8.250 nan 0.000 0.442 164 K N -0.389 120.015 120.400 0.008 0.000 2.057 164 K HA -0.218 4.101 4.320 -0.002 0.000 0.207 164 K C 2.105 178.673 176.600 -0.053 0.000 1.049 164 K CA 1.502 57.780 56.287 -0.016 0.000 0.931 164 K CB -0.288 32.213 32.500 0.002 0.000 0.714 164 K HN 0.184 nan 8.250 nan 0.000 0.440 165 Y N 1.180 121.376 120.300 -0.172 0.000 2.181 165 Y HA -0.238 4.313 4.550 0.002 0.000 0.288 165 Y C 2.003 177.706 175.900 -0.328 0.000 1.146 165 Y CA 1.423 59.361 58.100 -0.271 0.000 1.164 165 Y CB -0.246 37.996 38.460 -0.364 0.000 0.982 165 Y HN 0.110 nan 8.280 nan 0.000 0.515 166 L N 0.593 121.720 121.223 -0.160 0.000 2.017 166 L HA -0.263 4.076 4.340 -0.002 0.000 0.208 166 L C 2.256 179.098 176.870 -0.048 0.000 1.073 166 L CA 1.994 56.775 54.840 -0.099 0.000 0.745 166 L CB -0.934 41.094 42.059 -0.051 0.000 0.894 166 L HN 0.323 nan 8.230 nan 0.000 0.432 167 Q N -0.858 118.904 119.800 -0.063 0.000 2.084 167 Q HA -0.271 4.068 4.340 -0.002 0.000 0.202 167 Q C 2.137 178.124 176.000 -0.022 0.000 0.978 167 Q CA 1.822 57.609 55.803 -0.026 0.000 0.844 167 Q CB -0.255 28.460 28.738 -0.038 0.000 0.898 167 Q HN 0.685 nan 8.270 nan 0.000 0.426 168 E N 0.503 120.631 120.200 -0.120 0.000 2.077 168 E HA -0.191 4.158 4.350 -0.002 0.000 0.193 168 E C 1.974 178.459 176.600 -0.191 0.000 0.989 168 E CA 1.850 58.150 56.400 -0.168 0.000 0.800 168 E CB 0.080 29.626 29.700 -0.256 0.000 0.746 168 E HN 0.438 nan 8.360 nan 0.000 0.452 169 T N -1.943 112.445 114.554 -0.276 0.000 2.942 169 T HA -0.148 4.201 4.350 -0.002 0.000 0.265 169 T C 1.868 176.539 174.700 -0.048 0.000 1.062 169 T CA 0.914 62.875 62.100 -0.231 0.000 1.139 169 T CB -0.614 68.039 68.868 -0.358 0.000 0.883 169 T HN 0.329 nan 8.240 nan 0.000 0.468 170 Y N 3.175 123.417 120.300 -0.095 0.000 2.133 170 Y HA -0.131 4.417 4.550 -0.004 0.000 0.287 170 Y C 2.873 178.743 175.900 -0.051 0.000 1.134 170 Y CA 1.966 60.046 58.100 -0.033 0.000 1.133 170 Y CB -0.432 38.024 38.460 -0.006 0.000 0.987 170 Y HN 0.394 nan 8.280 nan 0.000 0.502 171 S N -0.406 115.365 115.700 0.119 0.000 2.399 171 S HA -0.229 4.240 4.470 -0.002 0.000 0.231 171 S C 2.029 176.592 174.600 -0.063 0.000 1.022 171 S CA 1.411 59.626 58.200 0.026 0.000 0.983 171 S CB -0.523 62.704 63.200 0.045 0.000 0.803 171 S HN 0.477 nan 8.310 nan 0.000 0.480 172 K N 0.601 120.957 120.400 -0.073 0.000 2.057 172 K HA 0.002 4.321 4.320 -0.002 0.000 0.207 172 K C 1.565 178.105 176.600 -0.100 0.000 1.049 172 K CA 1.056 57.291 56.287 -0.086 0.000 0.931 172 K CB -0.086 32.351 32.500 -0.103 0.000 0.714 172 K HN 0.397 nan 8.250 nan 0.000 0.440 173 Q N -0.782 118.938 119.800 -0.132 0.000 2.370 173 Q HA 0.052 4.391 4.340 -0.002 0.000 0.186 173 Q C 0.699 176.574 176.000 -0.208 0.000 1.093 173 Q CA 0.892 56.601 55.803 -0.157 0.000 1.142 173 Q CB 0.801 29.428 28.738 -0.185 0.000 1.175 173 Q HN 0.035 nan 8.270 nan 0.000 0.625 174 V N -1.380 118.400 119.914 -0.223 0.000 1.705 174 V HA -0.343 3.776 4.120 -0.002 0.000 0.053 174 V C 0.135 176.155 176.094 -0.123 0.000 0.495 174 V CA 2.301 64.476 62.300 -0.208 0.000 1.481 174 V CB -1.483 30.135 31.823 -0.341 0.000 1.731 174 V HN 0.961 nan 8.190 nan 0.000 0.795 175 T N 0.000 114.493 114.554 -0.102 0.000 3.816 175 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 175 T CA 0.000 62.061 62.100 -0.065 0.000 1.349 175 T CB 0.000 68.835 68.868 -0.054 0.000 0.612 175 T HN 0.000 nan 8.240 nan 0.000 0.658