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 2wpm_1_S DATA FIRST_RESID 16 DATA SEQUENCE VVGGEDAKPG QFPWQVVLNG KXVDAFcGGS IVNEKWIVTA AHcVEVKITV DATA SEQUENCE AXXGEHNIEE TEHTEQKRNV IRIIPHHNFN AATYNHDIAL LELDEPLVLN DATA SEQUENCE SYVTPICIAD YTNIFLKFGS GYVSGWGRVF XHKGRAALVL QYLRVPLVDR DATA SEQUENCE ATcLRSTKFT ITNNMFcAFH EGRDScQGDS GGPHVTEVEG TSFLTGIISW DATA SEQUENCE GEXEcMKGKY GIYTKVSRYV NWIKEKTKLT 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 16 V HA 0.000 nan 4.120 nan 0.000 0.244 16 V C 0.000 176.012 176.094 -0.136 0.000 1.182 16 V CA 0.000 62.247 62.300 -0.089 0.000 1.235 16 V CB 0.000 31.757 31.823 -0.110 0.000 1.184 17 V N 3.084 122.934 119.914 -0.108 0.000 2.398 17 V HA 0.764 4.895 4.120 0.018 0.000 0.286 17 V C 1.173 177.186 176.094 -0.134 0.000 1.026 17 V CA 0.836 63.047 62.300 -0.149 0.000 0.868 17 V CB 1.116 32.889 31.823 -0.083 0.000 0.982 17 V HN 1.653 nan 8.190 nan 0.000 0.443 18 G N 3.649 112.340 108.800 -0.183 0.000 2.148 18 G HA2 -0.157 3.814 3.960 0.018 0.000 0.254 18 G HA3 -0.157 3.814 3.960 0.018 0.000 0.254 18 G C 0.493 175.294 174.900 -0.165 0.000 0.981 18 G CA 0.233 45.241 45.100 -0.153 0.000 0.670 18 G HN 1.273 nan 8.290 nan 0.000 0.528 19 G N -0.597 108.088 108.800 -0.190 0.000 2.641 19 G HA2 0.762 4.733 3.960 0.018 0.000 0.239 19 G HA3 0.762 4.733 3.960 0.018 0.000 0.239 19 G C -0.064 174.664 174.900 -0.287 0.000 1.402 19 G CA 0.116 45.071 45.100 -0.241 0.000 1.046 19 G HN 0.888 nan 8.290 nan 0.000 0.565 20 E N -0.663 119.273 120.200 -0.440 0.000 2.416 20 E HA 0.340 4.701 4.350 0.018 0.000 0.273 20 E C -1.710 174.744 176.600 -0.242 0.000 0.935 20 E CA -0.930 55.261 56.400 -0.349 0.000 0.784 20 E CB 1.588 31.070 29.700 -0.363 0.000 1.301 20 E HN 0.174 nan 8.360 nan 0.000 0.454 21 D N 0.790 121.160 120.400 -0.051 0.000 2.425 21 D HA 0.305 4.956 4.640 0.018 0.000 0.247 21 D C -0.254 176.223 176.300 0.294 0.000 1.147 21 D CA 0.188 54.229 54.000 0.067 0.000 0.879 21 D CB 1.131 41.980 40.800 0.082 0.000 1.179 21 D HN 0.562 nan 8.370 nan 0.000 0.456 22 A N 3.158 126.200 122.820 0.371 0.000 2.287 22 A HA 0.352 4.683 4.320 0.018 0.000 0.273 22 A C 0.359 178.179 177.584 0.394 0.000 1.091 22 A CA -0.422 51.927 52.037 0.520 0.000 0.817 22 A CB 0.554 19.865 19.000 0.519 0.000 1.069 22 A HN 0.464 nan 8.150 nan 0.000 0.492 23 K N 0.834 121.362 120.400 0.213 0.000 2.110 23 K HA 0.428 4.759 4.320 0.018 0.000 0.263 23 K C -2.710 173.875 176.600 -0.024 0.000 0.975 23 K CA -1.748 54.603 56.287 0.107 0.000 0.895 23 K CB 0.782 33.278 32.500 -0.007 0.000 1.060 23 K HN 0.355 nan 8.250 nan 0.000 0.448 24 P HA -0.118 nan 4.420 nan 0.000 0.261 24 P C 0.509 177.800 177.300 -0.015 0.000 1.173 24 P CA 1.143 64.033 63.100 -0.350 0.000 0.760 24 P CB 0.321 31.806 31.700 -0.358 0.000 0.783 25 G N 2.443 111.306 108.800 0.105 0.000 2.162 25 G HA2 -0.362 3.609 3.960 0.018 0.000 0.260 25 G HA3 -0.362 3.609 3.960 0.018 0.000 0.260 25 G C 1.066 175.783 174.900 -0.305 0.000 0.976 25 G CA 0.540 45.612 45.100 -0.046 0.000 0.655 25 G HN 0.578 nan 8.290 nan 0.000 0.533 26 Q N -1.031 118.551 119.800 -0.364 0.000 2.123 26 Q HA 0.186 4.537 4.340 0.018 0.000 0.199 26 Q C 0.373 175.609 176.000 -1.274 0.000 0.966 26 Q CA 0.959 56.292 55.803 -0.783 0.000 0.845 26 Q CB 0.019 28.236 28.738 -0.869 0.000 0.907 26 Q HN 0.606 nan 8.270 nan 0.000 0.439 27 F N 0.427 120.023 119.950 -0.591 0.000 2.531 27 F HA 0.324 4.862 4.527 0.019 0.000 0.333 27 F C -1.831 173.341 175.800 -1.046 0.000 1.292 27 F CA -2.016 55.322 58.000 -1.104 0.000 1.184 27 F CB 1.457 40.066 39.000 -0.652 0.000 1.426 27 F HN 0.049 nan 8.300 nan 0.000 0.559 28 P HA -0.162 nan 4.420 nan 0.000 0.226 28 P C 0.821 178.018 177.300 -0.171 0.000 1.146 28 P CA 1.348 64.226 63.100 -0.370 0.000 0.773 28 P CB -0.111 31.423 31.700 -0.277 0.000 0.772 29 W N -0.374 120.994 121.300 0.113 0.000 3.197 29 W HA 0.373 5.043 4.660 0.017 0.000 0.274 29 W C 0.691 177.295 176.519 0.141 0.000 1.297 29 W CA -0.554 56.856 57.345 0.107 0.000 1.662 29 W CB -1.404 28.104 29.460 0.081 0.000 1.106 29 W HN -0.131 nan 8.180 nan 0.000 0.663 30 Q N 2.929 122.780 119.800 0.085 0.000 2.304 30 Q HA 0.387 4.738 4.340 0.018 0.000 0.260 30 Q C -0.293 175.871 176.000 0.273 0.000 0.965 30 Q CA -0.355 55.577 55.803 0.215 0.000 0.898 30 Q CB 1.321 30.114 28.738 0.092 0.000 1.196 30 Q HN 0.229 nan 8.270 nan 0.000 0.402 31 V N 1.685 121.770 119.914 0.285 0.000 3.102 31 V HA 0.864 4.995 4.120 0.018 0.000 0.312 31 V C -1.156 175.072 176.094 0.224 0.000 1.135 31 V CA -0.987 61.446 62.300 0.223 0.000 1.022 31 V CB 1.818 33.717 31.823 0.126 0.000 1.056 31 V HN 0.631 nan 8.190 nan 0.000 0.436 32 V N 3.373 123.300 119.914 0.021 0.000 2.815 32 V HA 0.667 4.798 4.120 0.018 0.000 0.314 32 V C -0.705 175.307 176.094 -0.138 0.000 1.064 32 V CA -0.779 61.457 62.300 -0.106 0.000 0.952 32 V CB 1.801 33.319 31.823 -0.508 0.000 1.020 32 V HN 0.899 nan 8.190 nan 0.000 0.439 33 L N 5.521 126.614 121.223 -0.217 0.000 2.313 33 L HA 0.604 4.955 4.340 0.018 0.000 0.283 33 L C -0.483 176.375 176.870 -0.020 0.000 1.013 33 L CA -0.435 54.275 54.840 -0.217 0.000 0.816 33 L CB 1.683 43.416 42.059 -0.542 0.000 1.236 33 L HN 0.693 nan 8.230 nan 0.000 0.419 34 N N 1.347 120.158 118.700 0.185 0.000 2.314 34 N HA 0.809 5.560 4.740 0.018 0.000 0.304 34 N C -0.027 175.650 175.510 0.279 0.000 1.073 34 N CA -0.483 52.719 53.050 0.254 0.000 0.822 34 N CB 2.668 41.196 38.487 0.069 0.000 1.280 34 N HN 0.762 nan 8.380 nan 0.000 0.489 35 G N 0.311 109.193 108.800 0.136 0.000 2.795 35 G HA2 0.114 4.085 3.960 0.018 0.000 0.127 35 G HA3 0.114 4.085 3.960 0.018 0.000 0.127 35 G C -1.079 173.748 174.900 -0.121 0.000 1.203 35 G CA -0.447 44.623 45.100 -0.051 0.000 1.145 35 G HN 0.504 nan 8.290 nan 0.000 0.580 39 D N 2.613 123.061 120.400 0.081 0.000 2.304 39 D HA 0.600 5.251 4.640 0.018 0.000 0.247 39 D C 0.873 177.254 176.300 0.135 0.000 1.089 39 D CA 1.101 55.162 54.000 0.101 0.000 0.910 39 D CB 1.691 42.507 40.800 0.026 0.000 1.199 39 D HN 1.360 nan 8.370 nan 0.000 0.426 40 A N 2.205 125.085 122.820 0.099 0.000 2.745 40 A HA -0.270 4.061 4.320 0.018 0.000 0.296 40 A C 0.948 178.594 177.584 0.102 0.000 1.500 40 A CA 1.180 53.231 52.037 0.023 0.000 0.766 40 A CB -2.497 16.488 19.000 -0.025 0.000 1.030 40 A HN 0.571 nan 8.150 nan 0.000 0.489 41 F N -2.509 117.449 119.950 0.015 0.000 2.558 41 F HA 0.456 4.997 4.527 0.022 0.000 0.298 41 F C 0.794 176.620 175.800 0.044 0.000 1.119 41 F CA -0.146 57.874 58.000 0.033 0.000 1.451 41 F CB -0.501 38.513 39.000 0.023 0.000 1.091 41 F HN 0.424 nan 8.300 nan 0.000 0.563 42 c N -0.537 117.712 118.600 -0.584 0.000 3.295 42 c HA 0.751 5.332 4.570 0.018 0.000 0.341 42 c C 0.577 174.507 174.090 -0.266 0.000 1.418 42 c CA -0.622 55.457 56.329 -0.415 0.000 1.240 42 c CB 1.205 43.370 42.510 -0.576 0.000 1.562 42 c HN 0.624 nan 8.230 nan 0.000 0.457 43 G N -0.569 108.168 108.800 -0.106 0.000 2.932 43 G HA2 0.879 4.850 3.960 0.018 0.000 0.283 43 G HA3 0.879 4.850 3.960 0.018 0.000 0.283 43 G C -0.483 174.425 174.900 0.013 0.000 1.336 43 G CA 0.073 45.191 45.100 0.030 0.000 1.056 43 G HN 1.488 nan 8.290 nan 0.000 0.522 44 G N -1.827 107.032 108.800 0.098 0.000 2.550 44 G HA2 0.553 4.524 3.960 0.018 0.000 0.293 44 G HA3 0.553 4.524 3.960 0.018 0.000 0.293 44 G C -1.461 173.549 174.900 0.183 0.000 1.402 44 G CA -0.201 44.964 45.100 0.108 0.000 0.784 44 G HN 0.920 nan 8.290 nan 0.000 0.482 45 S N -0.838 114.977 115.700 0.192 0.000 2.541 45 S HA 0.555 5.036 4.470 0.018 0.000 0.280 45 S C -0.429 174.302 174.600 0.217 0.000 1.112 45 S CA -0.470 57.881 58.200 0.252 0.000 0.925 45 S CB 1.556 64.896 63.200 0.234 0.000 1.067 45 S HN 0.563 nan 8.310 nan 0.000 0.479 46 I N 2.905 123.624 120.570 0.248 0.000 2.396 46 I HA 0.106 4.287 4.170 0.018 0.000 0.289 46 I C 1.026 177.248 176.117 0.175 0.000 1.056 46 I CA -0.115 61.307 61.300 0.203 0.000 1.365 46 I CB 0.835 38.957 38.000 0.203 0.000 1.407 46 I HN 0.460 nan 8.210 nan 0.000 0.509 47 V N 5.837 125.854 119.914 0.172 0.000 2.331 47 V HA -0.048 4.083 4.120 0.018 0.000 0.242 47 V C 0.440 176.612 176.094 0.129 0.000 1.034 47 V CA 1.400 63.782 62.300 0.138 0.000 1.027 47 V CB -0.731 31.181 31.823 0.149 0.000 0.667 47 V HN 1.022 nan 8.190 nan 0.000 0.457 48 N N -1.867 116.936 118.700 0.173 0.000 3.364 48 N HA 0.153 4.904 4.740 0.018 0.000 0.294 48 N C 0.135 175.733 175.510 0.147 0.000 1.562 48 N CA -0.496 52.643 53.050 0.148 0.000 0.862 48 N CB 0.607 39.181 38.487 0.146 0.000 1.691 48 N HN -0.136 nan 8.380 nan 0.000 0.572 49 E N -0.375 119.893 120.200 0.114 0.000 2.171 49 E HA -0.095 4.266 4.350 0.018 0.000 0.197 49 E C 0.536 177.163 176.600 0.045 0.000 0.997 49 E CA 1.398 57.844 56.400 0.076 0.000 0.810 49 E CB 0.002 29.738 29.700 0.059 0.000 0.738 49 E HN 0.389 nan 8.360 nan 0.000 0.467 50 K N -1.296 119.145 120.400 0.067 0.000 2.358 50 K HA 0.115 4.446 4.320 0.018 0.000 0.200 50 K C -0.676 175.698 176.600 -0.377 0.000 1.030 50 K CA 0.069 56.280 56.287 -0.128 0.000 1.097 50 K CB 0.583 33.008 32.500 -0.124 0.000 0.862 50 K HN 0.081 nan 8.250 nan 0.000 0.534 51 W N 0.427 121.736 121.300 0.015 0.000 2.915 51 W HA 0.433 5.101 4.660 0.014 0.000 0.337 51 W C -0.692 175.844 176.519 0.029 0.000 1.102 51 W CA -0.695 56.656 57.345 0.011 0.000 1.224 51 W CB 0.956 30.410 29.460 -0.011 0.000 1.416 51 W HN -0.273 nan 8.180 nan 0.000 0.503 52 I N 2.643 123.378 120.570 0.275 0.000 2.509 52 I HA 0.431 4.612 4.170 0.018 0.000 0.293 52 I C -0.698 175.550 176.117 0.217 0.000 1.020 52 I CA -1.169 60.249 61.300 0.198 0.000 1.088 52 I CB 1.716 39.785 38.000 0.114 0.000 1.267 52 I HN 0.120 nan 8.210 nan 0.000 0.430 53 V N 6.040 126.064 119.914 0.185 0.000 2.435 53 V HA 0.795 4.926 4.120 0.018 0.000 0.290 53 V C -0.176 176.001 176.094 0.138 0.000 1.030 53 V CA 0.282 62.687 62.300 0.175 0.000 0.881 53 V CB 1.639 33.567 31.823 0.174 0.000 0.983 53 V HN 0.951 nan 8.190 nan 0.000 0.445 54 T N 4.442 119.064 114.554 0.113 0.000 2.618 54 T HA 0.757 5.118 4.350 0.018 0.000 0.293 54 T C -0.827 173.872 174.700 -0.002 0.000 1.093 54 T CA 0.084 62.211 62.100 0.045 0.000 1.061 54 T CB 1.587 70.455 68.868 0.001 0.000 1.498 54 T HN 1.186 nan 8.240 nan 0.000 0.494 55 A N 0.580 123.344 122.820 -0.094 0.000 2.290 55 A HA 0.733 5.064 4.320 0.018 0.000 0.310 55 A C 1.407 178.822 177.584 -0.280 0.000 1.202 55 A CA 0.199 52.129 52.037 -0.178 0.000 0.837 55 A CB 0.451 19.314 19.000 -0.228 0.000 1.139 55 A HN 1.172 nan 8.150 nan 0.000 0.509 56 A N 1.688 124.276 122.820 -0.385 0.000 1.940 56 A HA -0.206 4.125 4.320 0.018 0.000 0.219 56 A C 1.792 179.051 177.584 -0.542 0.000 1.176 56 A CA 1.913 53.591 52.037 -0.597 0.000 0.631 56 A CB -1.050 17.224 19.000 -1.209 0.000 0.814 56 A HN 1.117 nan 8.150 nan 0.000 0.446 57 H N -1.948 116.878 119.070 -0.406 0.000 2.561 57 H HA -0.045 4.520 4.556 0.016 0.000 0.278 57 H C 1.630 177.030 175.328 0.121 0.000 1.014 57 H CA 1.280 57.361 56.048 0.055 0.000 1.211 57 H CB -0.629 29.349 29.762 0.360 0.000 1.365 57 H HN 0.441 nan 8.280 nan 0.000 0.594 58 c N 1.187 119.621 118.600 -0.277 0.000 2.533 58 c HA 0.089 4.670 4.570 0.018 0.000 0.272 58 c C 1.850 176.067 174.090 0.212 0.000 1.371 58 c CA 0.477 56.793 56.329 -0.022 0.000 1.758 58 c CB -0.222 42.200 42.510 -0.147 0.000 1.972 58 c HN 0.631 nan 8.230 nan 0.000 0.522 59 V N -2.063 117.910 119.914 0.097 0.000 2.711 59 V HA 0.330 4.461 4.120 0.018 0.000 0.335 59 V C 0.386 176.542 176.094 0.103 0.000 1.235 59 V CA 0.034 62.411 62.300 0.127 0.000 1.250 59 V CB -0.899 30.995 31.823 0.119 0.000 1.469 59 V HN 0.364 nan 8.190 nan 0.000 0.646 60 E N 1.964 122.240 120.200 0.127 0.000 2.505 60 E HA 0.310 4.671 4.350 0.018 0.000 0.197 60 E C 0.331 176.995 176.600 0.107 0.000 1.111 60 E CA 0.903 57.396 56.400 0.155 0.000 0.887 60 E CB 0.319 30.145 29.700 0.209 0.000 0.913 60 E HN 1.152 nan 8.360 nan 0.000 0.517 61 V N -3.763 116.155 119.914 0.007 0.000 2.241 61 V HA -0.075 4.056 4.120 0.018 0.000 0.331 61 V C -0.795 175.295 176.094 -0.008 0.000 1.787 61 V CA -1.378 60.914 62.300 -0.014 0.000 0.805 61 V CB 0.323 32.117 31.823 -0.048 0.000 1.153 61 V HN 0.085 nan 8.190 nan 0.000 0.222 62 K N 1.055 121.446 120.400 -0.015 0.000 2.451 62 K HA 0.538 4.870 4.320 0.018 0.000 0.280 62 K C -0.790 175.811 176.600 0.002 0.000 1.020 62 K CA -0.119 56.165 56.287 -0.006 0.000 1.008 62 K CB 0.268 32.761 32.500 -0.012 0.000 0.917 62 K HN 0.607 nan 8.250 nan 0.000 0.478 63 I N 2.718 123.309 120.570 0.034 0.000 2.865 63 I HA 0.253 4.434 4.170 0.018 0.000 0.302 63 I C 0.316 176.474 176.117 0.068 0.000 1.140 63 I CA -0.608 60.746 61.300 0.089 0.000 1.021 63 I CB 1.972 40.074 38.000 0.169 0.000 1.233 63 I HN 0.715 nan 8.210 nan 0.000 0.427 64 T N 3.231 117.836 114.554 0.086 0.000 2.678 64 T HA 0.824 5.185 4.350 0.018 0.000 0.260 64 T C -1.102 173.616 174.700 0.030 0.000 0.932 64 T CA -0.448 61.675 62.100 0.039 0.000 1.043 64 T CB 2.247 71.126 68.868 0.019 0.000 1.413 64 T HN 0.343 nan 8.240 nan 0.000 0.568 65 V N 0.692 120.577 119.914 -0.048 0.000 2.854 65 V HA 0.576 4.707 4.120 0.018 0.000 0.274 65 V C -0.346 175.733 176.094 -0.026 0.000 1.423 65 V CA -1.088 61.176 62.300 -0.060 0.000 0.925 65 V CB 0.955 32.702 31.823 -0.126 0.000 1.116 65 V HN 1.101 nan 8.190 nan 0.000 0.459 70 E N 0.362 120.636 120.200 0.123 0.000 2.277 70 E HA 0.637 4.998 4.350 0.018 0.000 0.274 70 E C 0.614 177.460 176.600 0.410 0.000 1.022 70 E CA -0.669 55.788 56.400 0.094 0.000 0.853 70 E CB 0.911 30.503 29.700 -0.179 0.000 1.086 70 E HN 0.241 nan 8.360 nan 0.000 0.397 71 H N 2.998 122.221 119.070 0.255 0.000 1.855 71 H HA 0.191 4.758 4.556 0.018 0.000 0.178 71 H C -0.499 175.090 175.328 0.435 0.000 0.923 71 H CA -0.209 56.069 56.048 0.382 0.000 0.993 71 H CB 0.731 30.588 29.762 0.159 0.000 1.078 71 H HN 0.450 nan 8.280 nan 0.000 0.349 72 N N 2.408 121.213 118.700 0.175 0.000 2.558 72 N HA 0.117 4.868 4.740 0.018 0.000 0.242 72 N C 1.145 176.644 175.510 -0.018 0.000 0.979 72 N CA -0.220 52.875 53.050 0.074 0.000 0.931 72 N CB 0.852 39.391 38.487 0.085 0.000 1.122 72 N HN 0.537 nan 8.380 nan 0.000 0.508 73 I N 0.840 121.344 120.570 -0.110 0.000 3.010 73 I HA -0.089 4.092 4.170 0.018 0.000 0.271 73 I C 1.004 177.050 176.117 -0.119 0.000 1.293 73 I CA 1.127 62.293 61.300 -0.224 0.000 1.452 73 I CB -0.043 37.733 38.000 -0.372 0.000 1.082 73 I HN 0.505 nan 8.210 nan 0.000 0.484 74 E N 0.496 120.661 120.200 -0.058 0.000 2.538 74 E HA 0.312 4.673 4.350 0.018 0.000 0.207 74 E C 0.146 176.723 176.600 -0.038 0.000 1.002 74 E CA -0.413 55.962 56.400 -0.042 0.000 0.952 74 E CB 0.309 29.998 29.700 -0.018 0.000 1.031 74 E HN 0.623 nan 8.360 nan 0.000 0.476 75 E N 0.323 120.498 120.200 -0.042 0.000 2.370 75 E HA 0.395 4.756 4.350 0.018 0.000 0.259 75 E C -0.950 175.596 176.600 -0.090 0.000 0.947 75 E CA -1.119 55.253 56.400 -0.047 0.000 0.809 75 E CB 2.127 31.818 29.700 -0.015 0.000 1.300 75 E HN -0.096 nan 8.360 nan 0.000 0.419 76 T N 1.490 115.962 114.554 -0.136 0.000 2.815 76 T HA 0.214 4.575 4.350 0.018 0.000 0.289 76 T C -0.143 174.365 174.700 -0.321 0.000 1.000 76 T CA -0.472 61.475 62.100 -0.255 0.000 0.958 76 T CB 1.094 69.754 68.868 -0.347 0.000 0.944 76 T HN 0.334 nan 8.240 nan 0.000 0.442 77 E N 0.738 120.779 120.200 -0.264 0.000 2.452 77 E HA 0.103 4.465 4.350 0.018 0.000 0.197 77 E C 0.426 176.921 176.600 -0.176 0.000 1.022 77 E CA -0.109 56.167 56.400 -0.207 0.000 0.890 77 E CB 0.100 29.696 29.700 -0.173 0.000 0.918 77 E HN 0.677 nan 8.360 nan 0.000 0.496 78 H N -1.194 117.816 119.070 -0.099 0.000 3.109 78 H HA -0.146 4.421 4.556 0.019 0.000 0.245 78 H C 0.824 176.080 175.328 -0.120 0.000 1.187 78 H CA 1.572 57.568 56.048 -0.087 0.000 1.136 78 H CB -2.147 27.575 29.762 -0.067 0.000 1.243 78 H HN 0.409 nan 8.280 nan 0.000 0.328 79 T N -2.926 111.555 114.554 -0.120 0.000 3.010 79 T HA 0.241 4.602 4.350 0.018 0.000 0.257 79 T C 0.566 175.218 174.700 -0.080 0.000 1.020 79 T CA -0.123 61.868 62.100 -0.181 0.000 0.938 79 T CB 0.910 69.418 68.868 -0.600 0.000 1.049 79 T HN 0.109 nan 8.240 nan 0.000 0.522 80 E N 2.094 122.252 120.200 -0.070 0.000 2.360 80 E HA 0.381 4.742 4.350 0.018 0.000 0.269 80 E C -0.330 176.260 176.600 -0.016 0.000 1.022 80 E CA 0.161 56.535 56.400 -0.044 0.000 0.887 80 E CB 0.515 30.173 29.700 -0.070 0.000 0.990 80 E HN 0.434 nan 8.360 nan 0.000 0.426 81 Q N 2.226 122.023 119.800 -0.005 0.000 2.320 81 Q HA 0.286 4.637 4.340 0.018 0.000 0.268 81 Q C -0.887 175.108 176.000 -0.009 0.000 1.023 81 Q CA -0.537 55.267 55.803 0.002 0.000 0.744 81 Q CB 1.691 30.442 28.738 0.021 0.000 1.246 81 Q HN 0.283 nan 8.270 nan 0.000 0.462 82 K N 2.547 122.938 120.400 -0.016 0.000 2.130 82 K HA 0.552 4.883 4.320 0.018 0.000 0.268 82 K C -0.405 176.184 176.600 -0.018 0.000 0.983 82 K CA -0.779 55.495 56.287 -0.022 0.000 0.893 82 K CB 1.199 33.682 32.500 -0.027 0.000 1.066 82 K HN 0.267 nan 8.250 nan 0.000 0.450 83 R N 1.573 122.061 120.500 -0.021 0.000 2.740 83 R HA 0.348 4.699 4.340 0.018 0.000 0.273 83 R C -0.786 175.497 176.300 -0.028 0.000 0.998 83 R CA -0.968 55.116 56.100 -0.027 0.000 0.900 83 R CB 1.371 31.650 30.300 -0.034 0.000 1.223 83 R HN 0.662 nan 8.270 nan 0.000 0.466 84 N N 0.292 118.972 118.700 -0.034 0.000 2.509 84 N HA 0.273 5.024 4.740 0.018 0.000 0.287 84 N C -0.532 174.949 175.510 -0.049 0.000 1.121 84 N CA -0.429 52.602 53.050 -0.031 0.000 0.977 84 N CB 1.869 40.339 38.487 -0.028 0.000 1.167 84 N HN 0.139 nan 8.380 nan 0.000 0.476 85 V N 3.035 122.928 119.914 -0.036 0.000 2.385 85 V HA 0.113 4.244 4.120 0.018 0.000 0.269 85 V C 1.274 177.336 176.094 -0.053 0.000 1.043 85 V CA -0.392 61.877 62.300 -0.052 0.000 0.906 85 V CB 0.526 32.342 31.823 -0.011 0.000 0.995 85 V HN 0.580 nan 8.190 nan 0.000 0.467 86 I N 2.141 122.658 120.570 -0.088 0.000 4.057 86 I HA 0.458 4.639 4.170 0.018 0.000 0.334 86 I C 0.704 176.792 176.117 -0.049 0.000 1.308 86 I CA 0.335 61.597 61.300 -0.064 0.000 1.125 86 I CB -0.084 37.872 38.000 -0.074 0.000 1.034 86 I HN 0.511 nan 8.210 nan 0.000 0.401 87 R N 0.948 121.409 120.500 -0.065 0.000 2.566 87 R HA 0.716 5.067 4.340 0.018 0.000 0.271 87 R C -1.956 174.365 176.300 0.035 0.000 1.071 87 R CA -0.560 55.537 56.100 -0.005 0.000 0.915 87 R CB 1.790 32.094 30.300 0.007 0.000 1.228 87 R HN 0.200 nan 8.270 nan 0.000 0.449 88 I N 5.887 126.513 120.570 0.094 0.000 2.418 88 I HA 0.389 4.570 4.170 0.018 0.000 0.287 88 I C -0.442 175.784 176.117 0.183 0.000 1.008 88 I CA -0.707 60.673 61.300 0.135 0.000 1.104 88 I CB 2.079 40.144 38.000 0.108 0.000 1.264 88 I HN 0.493 nan 8.210 nan 0.000 0.438 89 I N 8.449 129.167 120.570 0.247 0.000 2.460 89 I HA 0.305 4.487 4.170 0.018 0.000 0.277 89 I C -2.251 174.086 176.117 0.365 0.000 1.057 89 I CA -1.726 59.743 61.300 0.282 0.000 1.179 89 I CB 0.985 39.142 38.000 0.262 0.000 1.329 89 I HN 0.249 nan 8.210 nan 0.000 0.478 90 P HA 0.071 nan 4.420 nan 0.000 0.276 90 P C -0.494 176.967 177.300 0.267 0.000 1.252 90 P CA -0.255 62.989 63.100 0.240 0.000 0.802 90 P CB 0.676 32.470 31.700 0.156 0.000 1.035 91 H N 0.479 119.508 119.070 -0.069 0.000 3.034 91 H HA -0.054 4.512 4.556 0.018 0.000 0.324 91 H C 1.614 176.810 175.328 -0.220 0.000 1.015 91 H CA 0.747 56.494 56.048 -0.503 0.000 1.429 91 H CB 0.226 29.497 29.762 -0.818 0.000 1.429 91 H HN 0.513 nan 8.280 nan 0.000 0.585 92 H N 1.874 120.596 119.070 -0.579 0.000 2.460 92 H HA -0.119 4.447 4.556 0.016 0.000 0.297 92 H C 0.799 176.066 175.328 -0.102 0.000 1.103 92 H CA 1.595 57.500 56.048 -0.237 0.000 1.292 92 H CB 0.080 29.702 29.762 -0.232 0.000 1.376 92 H HN 0.503 nan 8.280 nan 0.000 0.531 93 N N -0.070 118.497 118.700 -0.223 0.000 2.236 93 N HA 0.023 4.774 4.740 0.018 0.000 0.196 93 N C -0.421 175.100 175.510 0.017 0.000 1.114 93 N CA -0.213 52.745 53.050 -0.152 0.000 0.859 93 N CB 0.030 38.172 38.487 -0.575 0.000 0.982 93 N HN 0.258 nan 8.380 nan 0.000 0.493 94 F N 2.715 122.667 119.950 0.003 0.000 2.578 94 F HA 0.079 4.610 4.527 0.007 0.000 0.381 94 F C 0.988 176.798 175.800 0.017 0.000 1.069 94 F CA -0.036 57.993 58.000 0.050 0.000 1.231 94 F CB 0.243 39.265 39.000 0.038 0.000 1.086 94 F HN 0.036 nan 8.300 nan 0.000 0.564 95 N N 2.832 121.037 118.700 -0.824 0.000 2.782 95 N HA -0.224 4.527 4.740 0.018 0.000 0.251 95 N C 0.779 176.109 175.510 -0.301 0.000 1.101 95 N CA 0.840 53.466 53.050 -0.707 0.000 0.764 95 N CB -1.256 36.740 38.487 -0.817 0.000 1.122 95 N HN 0.773 nan 8.380 nan 0.000 0.561 96 A N -1.033 121.689 122.820 -0.163 0.000 2.014 96 A HA 0.375 4.707 4.320 0.018 0.000 0.218 96 A C 1.780 179.310 177.584 -0.091 0.000 1.163 96 A CA 2.153 54.141 52.037 -0.082 0.000 0.652 96 A CB 0.032 19.017 19.000 -0.025 0.000 0.808 96 A HN 0.591 nan 8.150 nan 0.000 0.449 97 A N -2.549 120.198 122.820 -0.122 0.000 2.385 97 A HA 0.508 4.839 4.320 0.018 0.000 0.209 97 A C 1.314 178.773 177.584 -0.208 0.000 2.123 97 A CA 2.022 53.985 52.037 -0.123 0.000 1.674 97 A CB -0.215 18.734 19.000 -0.085 0.000 1.212 97 A HN 1.373 nan 8.150 nan 0.000 0.422 98 T N -6.372 107.834 114.554 -0.580 0.000 5.280 98 T HA -0.197 4.164 4.350 0.018 0.000 0.266 98 T C 0.487 174.925 174.700 -0.436 0.000 2.220 98 T CA 1.019 62.850 62.100 -0.448 0.000 3.809 98 T CB -1.836 66.882 68.868 -0.249 0.000 0.171 98 T HN 1.571 nan 8.240 nan 0.000 0.710 99 Y N 0.083 120.191 120.300 -0.319 0.000 4.881 99 Y HA -0.190 4.371 4.550 0.019 0.000 0.241 99 Y C 0.713 176.607 175.900 -0.010 0.000 0.985 99 Y CA 0.660 58.659 58.100 -0.169 0.000 1.976 99 Y CB -2.292 35.795 38.460 -0.622 0.000 1.528 99 Y HN 0.778 nan 8.280 nan 0.000 0.581 100 N N 1.310 120.019 118.700 0.015 0.000 2.518 100 N HA 0.110 4.861 4.740 0.018 0.000 0.266 100 N C 0.265 175.766 175.510 -0.014 0.000 1.196 100 N CA 0.854 53.845 53.050 -0.098 0.000 0.947 100 N CB 0.111 38.471 38.487 -0.212 0.000 1.098 100 N HN 0.302 nan 8.380 nan 0.000 0.450 101 H N -0.372 118.720 119.070 0.037 0.000 2.886 101 H HA -0.185 4.382 4.556 0.018 0.000 0.294 101 H C -0.834 174.407 175.328 -0.145 0.000 1.246 101 H CA 0.595 56.508 56.048 -0.226 0.000 1.142 101 H CB -1.553 28.095 29.762 -0.190 0.000 1.358 101 H HN 0.582 nan 8.280 nan 0.000 0.406 102 D N 1.036 121.439 120.400 0.006 0.000 2.551 102 D HA 0.390 5.041 4.640 0.018 0.000 0.223 102 D C -0.039 176.140 176.300 -0.201 0.000 1.144 102 D CA -0.201 53.772 54.000 -0.045 0.000 1.025 102 D CB -0.405 40.515 40.800 0.199 0.000 1.085 102 D HN 0.319 nan 8.370 nan 0.000 0.506 103 I N 1.350 121.737 120.570 -0.305 0.000 2.841 103 I HA 0.713 4.894 4.170 0.018 0.000 0.298 103 I C -1.868 174.218 176.117 -0.052 0.000 1.304 103 I CA -0.708 60.478 61.300 -0.190 0.000 1.019 103 I CB 1.879 39.675 38.000 -0.340 0.000 1.282 103 I HN 0.198 nan 8.210 nan 0.000 0.432 104 A N 6.442 129.339 122.820 0.128 0.000 2.606 104 A HA 0.880 5.211 4.320 0.018 0.000 0.293 104 A C -2.172 175.590 177.584 0.297 0.000 1.082 104 A CA -0.588 51.604 52.037 0.257 0.000 0.685 104 A CB 1.415 20.464 19.000 0.082 0.000 1.284 104 A HN 0.653 nan 8.150 nan 0.000 0.408 105 L N 0.796 122.205 121.223 0.310 0.000 2.362 105 L HA 0.658 5.009 4.340 0.018 0.000 0.271 105 L C -1.115 175.960 176.870 0.342 0.000 1.002 105 L CA -0.567 54.444 54.840 0.285 0.000 0.818 105 L CB 1.853 43.982 42.059 0.117 0.000 1.298 105 L HN 0.613 nan 8.230 nan 0.000 0.420 106 L N 2.371 123.788 121.223 0.324 0.000 2.356 106 L HA 0.507 4.858 4.340 0.018 0.000 0.277 106 L C -0.428 176.324 176.870 -0.197 0.000 0.996 106 L CA -0.471 54.434 54.840 0.108 0.000 0.822 106 L CB 2.193 44.287 42.059 0.058 0.000 1.256 106 L HN 0.592 nan 8.230 nan 0.000 0.413 107 E N 3.762 123.615 120.200 -0.578 0.000 2.216 107 E HA 0.530 4.891 4.350 0.018 0.000 0.279 107 E C -1.212 175.060 176.600 -0.546 0.000 0.997 107 E CA -0.655 55.054 56.400 -1.152 0.000 0.817 107 E CB 1.359 30.230 29.700 -1.380 0.000 1.096 107 E HN 0.491 nan 8.360 nan 0.000 0.393 108 L N 3.890 124.822 121.223 -0.485 0.000 2.357 108 L HA 0.159 4.510 4.340 0.018 0.000 0.273 108 L C 1.383 178.133 176.870 -0.201 0.000 1.080 108 L CA -0.781 53.907 54.840 -0.254 0.000 0.803 108 L CB 0.919 42.870 42.059 -0.180 0.000 1.174 108 L HN 0.773 nan 8.230 nan 0.000 0.443 109 D N 0.455 120.780 120.400 -0.126 0.000 2.097 109 D HA -0.119 4.533 4.640 0.018 0.000 0.195 109 D C 0.273 176.527 176.300 -0.077 0.000 0.989 109 D CA 1.342 55.288 54.000 -0.091 0.000 0.827 109 D CB 0.226 40.990 40.800 -0.060 0.000 0.966 109 D HN 0.340 nan 8.370 nan 0.000 0.456 110 E N 0.827 120.987 120.200 -0.066 0.000 2.248 110 E HA 0.365 4.726 4.350 0.018 0.000 0.267 110 E C -2.427 174.145 176.600 -0.047 0.000 0.877 110 E CA -2.433 53.938 56.400 -0.047 0.000 0.759 110 E CB 2.464 32.147 29.700 -0.029 0.000 1.182 110 E HN 0.120 nan 8.360 nan 0.000 0.418 111 P HA 0.060 nan 4.420 nan 0.000 0.267 111 P C -0.001 177.296 177.300 -0.005 0.000 1.200 111 P CA 0.026 63.114 63.100 -0.021 0.000 0.772 111 P CB 0.795 32.492 31.700 -0.004 0.000 0.855 112 L N 2.086 123.313 121.223 0.006 0.000 2.436 112 L HA 0.226 4.577 4.340 0.018 0.000 0.265 112 L C 0.514 177.401 176.870 0.029 0.000 1.168 112 L CA -0.823 54.029 54.840 0.021 0.000 0.815 112 L CB 0.637 42.718 42.059 0.036 0.000 1.109 112 L HN 0.128 nan 8.230 nan 0.000 0.462 113 V N 4.133 124.066 119.914 0.032 0.000 2.333 113 V HA 0.228 4.359 4.120 0.018 0.000 0.274 113 V C 0.385 176.504 176.094 0.042 0.000 1.028 113 V CA -0.510 61.810 62.300 0.033 0.000 0.851 113 V CB 1.023 32.863 31.823 0.029 0.000 1.000 113 V HN 0.453 nan 8.190 nan 0.000 0.456 114 L N 6.301 127.549 121.223 0.041 0.000 2.453 114 L HA 0.329 4.680 4.340 0.018 0.000 0.272 114 L C 0.366 177.256 176.870 0.032 0.000 1.182 114 L CA 0.267 55.133 54.840 0.043 0.000 0.858 114 L CB 0.224 42.307 42.059 0.040 0.000 1.120 114 L HN 0.950 nan 8.230 nan 0.000 0.474 115 N N -0.475 118.243 118.700 0.030 0.000 3.449 115 N HA 0.152 4.903 4.740 0.018 0.000 0.312 115 N C -0.016 175.464 175.510 -0.051 0.000 1.582 115 N CA -0.690 52.364 53.050 0.006 0.000 0.850 115 N CB 0.525 39.040 38.487 0.047 0.000 1.822 115 N HN 0.158 nan 8.380 nan 0.000 0.577 116 S N -1.541 114.068 115.700 -0.151 0.000 2.469 116 S HA -0.023 4.458 4.470 0.018 0.000 0.238 116 S C 0.287 174.594 174.600 -0.488 0.000 0.998 116 S CA 1.055 59.037 58.200 -0.363 0.000 0.957 116 S CB -0.605 62.263 63.200 -0.555 0.000 0.764 116 S HN 0.518 nan 8.310 nan 0.000 0.514 117 Y N -0.499 119.773 120.300 -0.045 0.000 2.481 117 Y HA 0.394 4.955 4.550 0.018 0.000 0.247 117 Y C 0.141 176.024 175.900 -0.027 0.000 1.151 117 Y CA -0.306 57.763 58.100 -0.052 0.000 1.238 117 Y CB 0.761 39.204 38.460 -0.029 0.000 1.179 117 Y HN -0.072 nan 8.280 nan 0.000 0.524 118 V N 0.986 120.962 119.914 0.103 0.000 2.380 118 V HA 0.347 4.478 4.120 0.018 0.000 0.268 118 V C -0.463 175.678 176.094 0.078 0.000 1.008 118 V CA -0.430 61.927 62.300 0.096 0.000 0.823 118 V CB 0.988 32.871 31.823 0.099 0.000 1.053 118 V HN 0.065 nan 8.190 nan 0.000 0.446 119 T N 5.782 120.394 114.554 0.097 0.000 2.861 119 T HA 0.547 4.908 4.350 0.018 0.000 0.287 119 T C -2.758 172.084 174.700 0.238 0.000 1.003 119 T CA -1.430 60.749 62.100 0.132 0.000 0.977 119 T CB 2.753 71.691 68.868 0.115 0.000 0.996 119 T HN 0.244 nan 8.240 nan 0.000 0.448 120 P HA 0.331 nan 4.420 nan 0.000 0.273 120 P C -0.514 176.885 177.300 0.166 0.000 1.250 120 P CA -0.657 62.549 63.100 0.176 0.000 0.793 120 P CB 0.680 32.435 31.700 0.093 0.000 1.011 121 I N 0.189 120.775 120.570 0.027 0.000 2.498 121 I HA 0.280 4.461 4.170 0.018 0.000 0.301 121 I C -0.588 175.363 176.117 -0.278 0.000 0.984 121 I CA -0.932 60.172 61.300 -0.326 0.000 1.204 121 I CB 0.895 38.600 38.000 -0.493 0.000 1.362 121 I HN 0.305 nan 8.210 nan 0.000 0.471 122 C N 6.988 126.000 119.300 -0.481 0.000 2.539 122 C HA 0.449 4.920 4.460 0.018 0.000 0.392 122 C C 0.196 175.102 174.990 -0.141 0.000 1.269 122 C CA -0.415 58.332 59.018 -0.452 0.000 2.250 122 C CB -0.330 26.736 27.740 -1.122 0.000 2.584 122 C HN 0.469 nan 8.230 nan 0.000 0.589 123 I N 2.621 123.257 120.570 0.108 0.000 2.468 123 I HA 0.428 4.609 4.170 0.018 0.000 0.284 123 I C 0.499 176.820 176.117 0.340 0.000 1.038 123 I CA 0.024 61.483 61.300 0.264 0.000 1.083 123 I CB 0.912 39.003 38.000 0.151 0.000 1.223 123 I HN 0.783 nan 8.210 nan 0.000 0.443 124 A N 3.965 127.052 122.820 0.445 0.000 2.249 124 A HA 0.341 4.672 4.320 0.018 0.000 0.281 124 A C 0.851 178.515 177.584 0.133 0.000 1.127 124 A CA -0.094 52.091 52.037 0.247 0.000 0.833 124 A CB 0.368 19.410 19.000 0.070 0.000 1.140 124 A HN 0.816 nan 8.150 nan 0.000 0.502 125 D N -1.968 118.477 120.400 0.076 0.000 2.084 125 D HA -0.205 4.446 4.640 0.018 0.000 0.199 125 D C 0.821 177.133 176.300 0.021 0.000 0.981 125 D CA 1.910 55.944 54.000 0.056 0.000 0.841 125 D CB -0.582 40.250 40.800 0.052 0.000 0.997 125 D HN 0.639 nan 8.370 nan 0.000 0.454 126 Y N -0.375 119.684 120.300 -0.401 0.000 3.301 126 Y HA -0.382 4.179 4.550 0.018 0.000 0.464 126 Y C 2.201 177.554 175.900 -0.911 0.000 1.089 126 Y CA 2.123 59.767 58.100 -0.759 0.000 2.696 126 Y CB -1.889 36.104 38.460 -0.778 0.000 0.827 126 Y HN 0.149 nan 8.280 nan 0.000 0.532 127 T N -0.301 114.063 114.554 -0.317 0.000 2.746 127 T HA -0.229 4.132 4.350 0.018 0.000 0.267 127 T C 1.396 175.971 174.700 -0.208 0.000 1.039 127 T CA 1.633 63.651 62.100 -0.137 0.000 1.142 127 T CB -0.428 68.454 68.868 0.024 0.000 0.866 127 T HN 0.513 nan 8.240 nan 0.000 0.444 128 N N 0.774 119.319 118.700 -0.258 0.000 2.309 128 N HA 0.050 4.801 4.740 0.018 0.000 0.182 128 N C 1.633 176.919 175.510 -0.375 0.000 1.018 128 N CA 0.748 53.640 53.050 -0.262 0.000 0.876 128 N CB -0.349 38.006 38.487 -0.220 0.000 0.972 128 N HN 0.396 nan 8.380 nan 0.000 0.434 129 I N -0.671 119.562 120.570 -0.563 0.000 2.286 129 I HA -0.185 3.996 4.170 0.018 0.000 0.245 129 I C 1.172 176.792 176.117 -0.829 0.000 1.104 129 I CA 0.620 61.506 61.300 -0.690 0.000 1.397 129 I CB -0.220 37.239 38.000 -0.901 0.000 1.072 129 I HN 0.058 nan 8.210 nan 0.000 0.417 130 F N 0.311 119.841 119.950 -0.701 0.000 2.186 130 F HA -0.188 4.350 4.527 0.018 0.000 0.299 130 F C 2.332 177.872 175.800 -0.434 0.000 1.090 130 F CA 0.976 58.496 58.000 -0.801 0.000 1.307 130 F CB -1.043 37.761 39.000 -0.326 0.000 1.019 130 F HN 0.002 nan 8.300 nan 0.000 0.489 131 L N 0.262 121.396 121.223 -0.149 0.000 2.046 131 L HA -0.233 4.118 4.340 0.018 0.000 0.208 131 L C 2.123 178.872 176.870 -0.201 0.000 1.077 131 L CA 1.658 56.383 54.840 -0.190 0.000 0.747 131 L CB -0.420 41.432 42.059 -0.344 0.000 0.896 131 L HN 0.123 nan 8.230 nan 0.000 0.432 132 K N -0.817 119.443 120.400 -0.235 0.000 2.515 132 K HA -0.137 4.194 4.320 0.018 0.000 0.196 132 K C 1.678 178.285 176.600 0.011 0.000 1.038 132 K CA 0.496 56.691 56.287 -0.154 0.000 0.967 132 K CB -0.035 32.358 32.500 -0.178 0.000 0.780 132 K HN 0.181 nan 8.250 nan 0.000 0.483 133 F N 0.619 120.554 119.950 -0.024 0.000 2.333 133 F HA -0.058 4.480 4.527 0.019 0.000 0.300 133 F C 1.949 177.730 175.800 -0.031 0.000 1.083 133 F CA 1.256 59.258 58.000 0.002 0.000 1.395 133 F CB -0.654 38.379 39.000 0.054 0.000 1.056 133 F HN 0.295 nan 8.300 nan 0.000 0.529 134 G N -0.583 108.290 108.800 0.122 0.000 2.179 134 G HA2 -0.235 3.736 3.960 0.018 0.000 0.260 134 G HA3 -0.235 3.736 3.960 0.018 0.000 0.260 134 G C 0.419 175.313 174.900 -0.010 0.000 0.977 134 G CA 0.395 45.501 45.100 0.009 0.000 0.641 134 G HN 0.508 nan 8.290 nan 0.000 0.533 135 S N -0.507 115.217 115.700 0.039 0.000 2.677 135 S HA 0.756 5.237 4.470 0.018 0.000 0.283 135 S C 0.109 174.694 174.600 -0.025 0.000 1.159 135 S CA 0.682 58.865 58.200 -0.029 0.000 1.001 135 S CB 1.285 64.465 63.200 -0.034 0.000 1.032 135 S HN 1.665 nan 8.310 nan 0.000 0.487 136 G N 2.420 111.123 108.800 -0.162 0.000 2.725 136 G HA2 0.684 4.655 3.960 0.018 0.000 0.288 136 G HA3 0.684 4.655 3.960 0.018 0.000 0.288 136 G C -2.294 172.384 174.900 -0.370 0.000 1.399 136 G CA -0.466 44.463 45.100 -0.285 0.000 0.859 136 G HN 0.538 nan 8.290 nan 0.000 0.479 137 Y N -0.596 119.588 120.300 -0.195 0.000 2.429 137 Y HA 0.578 5.139 4.550 0.018 0.000 0.342 137 Y C 0.500 176.356 175.900 -0.073 0.000 1.004 137 Y CA -0.805 57.280 58.100 -0.026 0.000 1.075 137 Y CB 2.422 40.967 38.460 0.142 0.000 1.214 137 Y HN 0.487 nan 8.280 nan 0.000 0.455 138 V N -0.069 119.917 119.914 0.121 0.000 2.715 138 V HA 0.988 5.119 4.120 0.018 0.000 0.310 138 V C -0.556 175.535 176.094 -0.006 0.000 1.054 138 V CA -0.797 61.568 62.300 0.107 0.000 0.928 138 V CB 1.535 33.484 31.823 0.210 0.000 1.007 138 V HN 0.800 nan 8.190 nan 0.000 0.437 139 S N 1.214 116.863 115.700 -0.085 0.000 2.607 139 S HA 1.053 5.534 4.470 0.018 0.000 0.273 139 S C -0.199 174.269 174.600 -0.220 0.000 1.148 139 S CA -0.187 57.855 58.200 -0.264 0.000 0.833 139 S CB 1.552 64.387 63.200 -0.609 0.000 1.130 139 S HN 2.525 nan 8.310 nan 0.000 0.470 140 G N -0.381 108.201 108.800 -0.364 0.000 2.321 140 G HA2 0.358 4.329 3.960 0.018 0.000 0.298 140 G HA3 0.358 4.329 3.960 0.018 0.000 0.298 140 G C -1.424 173.257 174.900 -0.365 0.000 1.385 140 G CA -0.818 44.105 45.100 -0.295 0.000 0.856 140 G HN 0.656 nan 8.290 nan 0.000 0.584 141 W N 1.392 122.670 121.300 -0.037 0.000 3.015 141 W HA 0.397 5.067 4.660 0.018 0.000 0.429 141 W C 1.094 177.596 176.519 -0.028 0.000 0.976 141 W CA -0.092 57.230 57.345 -0.038 0.000 2.086 141 W CB 0.800 30.238 29.460 -0.036 0.000 1.125 141 W HN 0.835 nan 8.180 nan 0.000 0.721 142 G N 1.242 110.108 108.800 0.110 0.000 2.525 142 G HA2 0.185 4.156 3.960 0.018 0.000 0.276 142 G HA3 0.185 4.156 3.960 0.018 0.000 0.276 142 G C 0.201 175.126 174.900 0.041 0.000 1.388 142 G CA -0.676 44.469 45.100 0.075 0.000 1.050 142 G HN -0.003 nan 8.290 nan 0.000 0.520 143 R N -0.951 119.569 120.500 0.032 0.000 2.537 143 R HA 0.175 4.526 4.340 0.018 0.000 0.280 143 R C 1.212 177.477 176.300 -0.059 0.000 1.058 143 R CA 0.169 56.279 56.100 0.016 0.000 1.057 143 R CB 1.091 31.416 30.300 0.041 0.000 0.973 143 R HN 0.368 nan 8.270 nan 0.000 0.438 144 V N -0.509 119.324 119.914 -0.135 0.000 3.621 144 V HA 0.320 4.451 4.120 0.018 0.000 0.263 144 V C 0.112 175.848 176.094 -0.597 0.000 1.272 144 V CA 0.449 62.511 62.300 -0.396 0.000 1.080 144 V CB -0.173 31.315 31.823 -0.558 0.000 0.816 144 V HN 0.417 nan 8.190 nan 0.000 0.451 148 K N 2.288 122.551 120.400 -0.227 0.000 3.160 148 K HA -0.133 4.198 4.320 0.018 0.000 0.280 148 K C 0.472 177.034 176.600 -0.063 0.000 1.154 148 K CA 1.093 57.242 56.287 -0.230 0.000 0.822 148 K CB -1.293 30.939 32.500 -0.448 0.000 1.239 148 K HN 0.707 nan 8.250 nan 0.000 0.489 149 G N 0.367 109.190 108.800 0.039 0.000 2.477 149 G HA2 0.464 4.435 3.960 0.018 0.000 0.304 149 G HA3 0.464 4.435 3.960 0.018 0.000 0.304 149 G C 0.018 174.963 174.900 0.074 0.000 1.175 149 G CA -0.685 44.472 45.100 0.094 0.000 0.907 149 G HN 0.097 nan 8.290 nan 0.000 0.509 150 R N -0.480 120.068 120.500 0.079 0.000 2.519 150 R HA 0.559 4.910 4.340 0.018 0.000 0.244 150 R C 0.807 177.157 176.300 0.082 0.000 1.241 150 R CA -0.322 55.819 56.100 0.069 0.000 1.120 150 R CB 0.483 30.817 30.300 0.058 0.000 1.333 150 R HN 0.617 nan 8.270 nan 0.000 0.587 151 A N 0.558 123.428 122.820 0.084 0.000 2.547 151 A HA 0.310 4.641 4.320 0.018 0.000 0.233 151 A C -0.093 177.561 177.584 0.116 0.000 1.067 151 A CA 0.246 52.347 52.037 0.107 0.000 0.763 151 A CB -0.021 19.042 19.000 0.104 0.000 1.007 151 A HN 0.686 nan 8.150 nan 0.000 0.506 152 A N 1.335 124.243 122.820 0.147 0.000 2.331 152 A HA 0.525 4.856 4.320 0.018 0.000 0.283 152 A C 1.007 178.728 177.584 0.228 0.000 1.142 152 A CA -0.533 51.581 52.037 0.129 0.000 0.812 152 A CB 0.096 19.126 19.000 0.051 0.000 1.074 152 A HN 0.879 nan 8.150 nan 0.000 0.497 153 L N 2.375 123.690 121.223 0.153 0.000 2.109 153 L HA -0.007 4.344 4.340 0.018 0.000 0.207 153 L C 0.211 177.212 176.870 0.218 0.000 1.086 153 L CA 0.751 55.678 54.840 0.145 0.000 0.760 153 L CB -0.551 41.551 42.059 0.073 0.000 0.910 153 L HN 0.447 nan 8.230 nan 0.000 0.437 154 V N 1.289 121.281 119.914 0.129 0.000 2.427 154 V HA 0.190 4.321 4.120 0.018 0.000 0.286 154 V C 0.164 176.170 176.094 -0.147 0.000 1.034 154 V CA -0.933 61.361 62.300 -0.010 0.000 0.893 154 V CB 2.007 33.772 31.823 -0.097 0.000 0.982 154 V HN 0.024 nan 8.190 nan 0.000 0.452 155 L N 5.409 126.419 121.223 -0.354 0.000 2.593 155 L HA 0.075 4.426 4.340 0.018 0.000 0.287 155 L C 0.203 176.813 176.870 -0.433 0.000 1.243 155 L CA 1.172 55.466 54.840 -0.909 0.000 0.890 155 L CB 0.105 41.684 42.059 -0.800 0.000 1.134 155 L HN 0.659 nan 8.230 nan 0.000 0.502 156 Q N 4.398 123.932 119.800 -0.445 0.000 2.297 156 Q HA 0.475 4.826 4.340 0.018 0.000 0.268 156 Q C -1.349 174.542 176.000 -0.181 0.000 1.045 156 Q CA -0.432 55.228 55.803 -0.237 0.000 0.861 156 Q CB 2.331 30.930 28.738 -0.233 0.000 1.344 156 Q HN 0.683 nan 8.270 nan 0.000 0.452 157 Y N -0.603 119.586 120.300 -0.185 0.000 2.571 157 Y HA 0.803 5.364 4.550 0.018 0.000 0.341 157 Y C -1.946 173.957 175.900 0.005 0.000 1.076 157 Y CA -1.352 56.636 58.100 -0.185 0.000 1.029 157 Y CB 1.347 39.641 38.460 -0.277 0.000 1.308 157 Y HN 0.511 nan 8.280 nan 0.000 0.461 158 L N 2.900 124.224 121.223 0.168 0.000 2.506 158 L HA 0.620 4.971 4.340 0.018 0.000 0.257 158 L C -1.450 175.487 176.870 0.111 0.000 0.964 158 L CA -0.890 54.003 54.840 0.088 0.000 0.836 158 L CB 2.460 44.532 42.059 0.021 0.000 1.384 158 L HN 0.943 nan 8.230 nan 0.000 0.410 159 R N 3.510 123.994 120.500 -0.027 0.000 2.265 159 R HA 0.770 5.121 4.340 0.018 0.000 0.319 159 R C -1.512 174.750 176.300 -0.063 0.000 1.006 159 R CA -0.488 55.370 56.100 -0.402 0.000 0.880 159 R CB 1.164 31.144 30.300 -0.533 0.000 1.077 159 R HN 0.642 nan 8.270 nan 0.000 0.454 160 V N 2.644 122.459 119.914 -0.166 0.000 2.588 160 V HA 0.644 4.775 4.120 0.018 0.000 0.304 160 V C -2.529 173.392 176.094 -0.289 0.000 1.042 160 V CA -2.519 59.663 62.300 -0.196 0.000 0.877 160 V CB 1.537 33.348 31.823 -0.020 0.000 0.996 160 V HN 0.760 nan 8.190 nan 0.000 0.425 161 P HA 0.298 nan 4.420 nan 0.000 0.278 161 P C -0.455 176.711 177.300 -0.224 0.000 1.238 161 P CA -0.381 62.519 63.100 -0.335 0.000 0.794 161 P CB 1.757 33.201 31.700 -0.428 0.000 0.955 162 L N 3.779 124.910 121.223 -0.154 0.000 2.439 162 L HA 0.187 4.538 4.340 0.018 0.000 0.269 162 L C -0.564 176.205 176.870 -0.169 0.000 1.179 162 L CA 0.048 54.799 54.840 -0.147 0.000 0.828 162 L CB 0.602 42.560 42.059 -0.168 0.000 1.106 162 L HN 0.115 nan 8.230 nan 0.000 0.467 163 V N 4.308 124.113 119.914 -0.182 0.000 2.495 163 V HA 0.268 4.399 4.120 0.018 0.000 0.298 163 V C -0.117 175.868 176.094 -0.182 0.000 1.031 163 V CA -0.968 61.173 62.300 -0.265 0.000 0.871 163 V CB 1.425 32.921 31.823 -0.546 0.000 0.988 163 V HN 0.834 nan 8.190 nan 0.000 0.432 164 D N 3.165 123.475 120.400 -0.150 0.000 2.478 164 D HA -0.028 4.624 4.640 0.018 0.000 0.234 164 D C 1.234 177.481 176.300 -0.088 0.000 1.154 164 D CA 0.229 54.171 54.000 -0.096 0.000 0.874 164 D CB 0.909 41.669 40.800 -0.068 0.000 1.198 164 D HN 0.536 nan 8.370 nan 0.000 0.455 165 R N 2.573 123.041 120.500 -0.054 0.000 2.091 165 R HA -0.184 4.167 4.340 0.018 0.000 0.238 165 R C 2.103 178.390 176.300 -0.021 0.000 1.136 165 R CA 1.809 57.892 56.100 -0.030 0.000 0.959 165 R CB -0.297 29.994 30.300 -0.014 0.000 0.856 165 R HN 0.579 nan 8.270 nan 0.000 0.437 166 A N -0.438 122.371 122.820 -0.019 0.000 1.933 166 A HA -0.152 4.179 4.320 0.018 0.000 0.218 166 A C 2.117 179.701 177.584 -0.001 0.000 1.175 166 A CA 2.056 54.091 52.037 -0.005 0.000 0.628 166 A CB -0.786 18.212 19.000 -0.003 0.000 0.814 166 A HN 0.424 nan 8.150 nan 0.000 0.444 167 T N -1.188 113.354 114.554 -0.021 0.000 2.821 167 T HA -0.175 4.186 4.350 0.018 0.000 0.267 167 T C 1.925 176.628 174.700 0.006 0.000 1.046 167 T CA 1.282 63.377 62.100 -0.009 0.000 1.139 167 T CB -0.771 68.062 68.868 -0.059 0.000 0.871 167 T HN 0.625 nan 8.240 nan 0.000 0.454 168 c N 1.097 119.668 118.600 -0.048 0.000 2.436 168 c HA -0.043 4.538 4.570 0.018 0.000 0.277 168 c C 2.541 176.665 174.090 0.057 0.000 1.241 168 c CA 0.553 56.875 56.329 -0.012 0.000 1.721 168 c CB -1.402 41.086 42.510 -0.037 0.000 2.043 168 c HN 0.425 nan 8.230 nan 0.000 0.472 169 L N 0.753 122.003 121.223 0.044 0.000 2.042 169 L HA -0.096 4.255 4.340 0.018 0.000 0.210 169 L C 2.753 179.657 176.870 0.057 0.000 1.076 169 L CA 1.839 56.713 54.840 0.057 0.000 0.749 169 L CB -0.765 41.319 42.059 0.041 0.000 0.893 169 L HN 0.293 nan 8.230 nan 0.000 0.432 170 R N -0.893 119.636 120.500 0.049 0.000 2.316 170 R HA -0.045 4.306 4.340 0.018 0.000 0.202 170 R C 2.119 178.450 176.300 0.051 0.000 1.029 170 R CA 0.909 57.034 56.100 0.043 0.000 1.018 170 R CB -0.131 30.191 30.300 0.037 0.000 0.888 170 R HN 0.522 nan 8.270 nan 0.000 0.471 171 S N -1.759 113.993 115.700 0.086 0.000 2.524 171 S HA 0.022 4.503 4.470 0.018 0.000 0.216 171 S C 0.734 175.368 174.600 0.056 0.000 0.987 171 S CA -0.011 58.241 58.200 0.088 0.000 0.909 171 S CB 0.671 63.996 63.200 0.209 0.000 0.781 171 S HN 0.071 nan 8.310 nan 0.000 0.521 172 T N 0.039 114.632 114.554 0.066 0.000 2.894 172 T HA 0.423 4.784 4.350 0.018 0.000 0.309 172 T C 0.016 174.706 174.700 -0.017 0.000 1.208 172 T CA -0.725 61.408 62.100 0.056 0.000 1.016 172 T CB 1.470 70.463 68.868 0.209 0.000 1.192 172 T HN -0.136 nan 8.240 nan 0.000 0.491 173 K N 1.881 122.162 120.400 -0.200 0.000 2.155 173 K HA 0.113 4.444 4.320 0.018 0.000 0.203 173 K C 0.404 176.872 176.600 -0.220 0.000 1.052 173 K CA 0.721 56.843 56.287 -0.275 0.000 0.948 173 K CB -0.224 32.004 32.500 -0.454 0.000 0.728 173 K HN 0.524 nan 8.250 nan 0.000 0.448 174 F N 1.636 121.667 119.950 0.135 0.000 2.506 174 F HA 0.031 4.571 4.527 0.021 0.000 0.351 174 F C 1.181 177.084 175.800 0.171 0.000 1.136 174 F CA -0.113 57.971 58.000 0.140 0.000 1.298 174 F CB -0.203 38.914 39.000 0.196 0.000 1.145 174 F HN -0.278 nan 8.300 nan 0.000 0.593 175 T N 4.593 119.333 114.554 0.310 0.000 2.814 175 T HA 0.282 4.643 4.350 0.018 0.000 0.297 175 T C 0.152 175.017 174.700 0.275 0.000 0.956 175 T CA -0.210 62.018 62.100 0.213 0.000 1.123 175 T CB 0.050 68.990 68.868 0.120 0.000 0.902 175 T HN 0.161 nan 8.240 nan 0.000 0.528 176 I N 4.976 125.687 120.570 0.235 0.000 2.306 176 I HA 0.196 4.377 4.170 0.018 0.000 0.288 176 I C 1.366 177.566 176.117 0.139 0.000 1.036 176 I CA -0.585 60.853 61.300 0.231 0.000 1.221 176 I CB 0.282 38.380 38.000 0.164 0.000 1.385 176 I HN 0.698 nan 8.210 nan 0.000 0.472 177 T N 2.278 116.907 114.554 0.123 0.000 2.816 177 T HA 0.161 4.522 4.350 0.018 0.000 0.282 177 T C 1.108 175.839 174.700 0.053 0.000 0.993 177 T CA -0.588 61.548 62.100 0.061 0.000 0.994 177 T CB 0.579 69.453 68.868 0.011 0.000 1.025 177 T HN 0.613 nan 8.240 nan 0.000 0.529 178 N N 0.556 119.272 118.700 0.027 0.000 2.609 178 N HA -0.049 4.702 4.740 0.018 0.000 0.190 178 N C 0.771 176.295 175.510 0.024 0.000 1.157 178 N CA 0.167 53.231 53.050 0.023 0.000 0.918 178 N CB -0.317 38.172 38.487 0.004 0.000 0.978 178 N HN 0.472 nan 8.380 nan 0.000 0.448 179 N N -0.160 118.552 118.700 0.020 0.000 2.251 179 N HA 0.204 4.955 4.740 0.018 0.000 0.217 179 N C -0.547 175.036 175.510 0.121 0.000 1.124 179 N CA 0.268 53.348 53.050 0.051 0.000 0.843 179 N CB 0.284 38.760 38.487 -0.018 0.000 1.024 179 N HN 0.393 nan 8.380 nan 0.000 0.501 180 M N 0.017 119.685 119.600 0.112 0.000 2.622 180 M HA 0.481 4.972 4.480 0.018 0.000 0.276 180 M C -1.431 174.950 176.300 0.134 0.000 1.265 180 M CA -1.055 54.297 55.300 0.086 0.000 0.850 180 M CB 2.602 35.263 32.600 0.103 0.000 1.720 180 M HN -0.077 nan 8.290 nan 0.000 0.465 181 F N -1.207 118.757 119.950 0.024 0.000 2.631 181 F HA 0.825 5.364 4.527 0.020 0.000 0.308 181 F C -1.575 174.212 175.800 -0.022 0.000 1.097 181 F CA -1.267 56.714 58.000 -0.032 0.000 0.952 181 F CB 0.799 39.746 39.000 -0.087 0.000 1.307 181 F HN 0.565 nan 8.300 nan 0.000 0.450 182 c N 2.371 121.083 118.600 0.188 0.000 2.370 182 c HA 0.957 5.538 4.570 0.018 0.000 0.354 182 c C 0.050 174.230 174.090 0.150 0.000 1.218 182 c CA 0.233 56.604 56.329 0.071 0.000 2.154 182 c CB 0.453 42.901 42.510 -0.103 0.000 2.391 182 c HN 1.102 nan 8.230 nan 0.000 0.540 183 A N 2.649 125.560 122.820 0.151 0.000 2.465 183 A HA 0.759 5.090 4.320 0.018 0.000 0.292 183 A C -1.147 176.557 177.584 0.200 0.000 1.041 183 A CA -0.377 51.712 52.037 0.088 0.000 0.718 183 A CB 0.448 19.455 19.000 0.012 0.000 1.266 183 A HN 0.603 nan 8.150 nan 0.000 0.403 184 F N 1.745 121.840 119.950 0.240 0.000 2.377 184 F HA 0.375 4.913 4.527 0.018 0.000 0.328 184 F C 1.880 177.845 175.800 0.275 0.000 1.094 184 F CA -0.195 57.937 58.000 0.221 0.000 1.093 184 F CB 0.765 39.837 39.000 0.120 0.000 1.214 184 F HN 0.857 nan 8.300 nan 0.000 0.518 185 H N 1.695 120.983 119.070 0.362 0.000 2.353 185 H HA -0.130 4.437 4.556 0.019 0.000 0.298 185 H C 1.384 176.784 175.328 0.118 0.000 1.103 185 H CA 2.363 58.560 56.048 0.248 0.000 1.293 185 H CB 0.417 30.291 29.762 0.186 0.000 1.372 185 H HN 0.592 nan 8.280 nan 0.000 0.501 186 E N 0.345 120.756 120.200 0.351 0.000 2.208 186 E HA 0.076 4.437 4.350 0.018 0.000 0.193 186 E C 1.020 177.663 176.600 0.072 0.000 0.988 186 E CA 0.778 57.296 56.400 0.196 0.000 0.828 186 E CB -0.252 29.526 29.700 0.131 0.000 0.763 186 E HN 0.609 nan 8.360 nan 0.000 0.478 187 G N 1.612 110.462 108.800 0.084 0.000 3.172 187 G HA2 -0.226 3.745 3.960 0.018 0.000 0.686 187 G HA3 -0.226 3.745 3.960 0.018 0.000 0.686 187 G C -0.794 174.105 174.900 -0.002 0.000 1.009 187 G CA -0.199 44.914 45.100 0.021 0.000 0.787 187 G HN 0.221 nan 8.290 nan 0.000 0.559 188 R N 0.369 120.850 120.500 -0.031 0.000 1.383 188 R HA 0.033 4.384 4.340 0.018 0.000 0.410 188 R C -0.604 175.773 176.300 0.128 0.000 1.316 188 R CA 1.350 57.450 56.100 0.000 0.000 1.123 188 R CB -0.503 29.731 30.300 -0.110 0.000 3.323 188 R HN 1.164 nan 8.270 nan 0.000 0.492 189 D N 0.204 120.650 120.400 0.077 0.000 2.653 189 D HA 0.362 5.013 4.640 0.018 0.000 0.258 189 D C -0.784 175.556 176.300 0.067 0.000 1.252 189 D CA 0.091 54.154 54.000 0.105 0.000 0.777 189 D CB 1.479 42.317 40.800 0.063 0.000 1.339 189 D HN 0.315 nan 8.370 nan 0.000 0.422 190 S N -0.188 115.567 115.700 0.092 0.000 2.645 190 S HA 0.725 5.206 4.470 0.018 0.000 0.266 190 S C 0.140 174.735 174.600 -0.007 0.000 1.258 190 S CA -0.497 57.733 58.200 0.049 0.000 0.990 190 S CB 1.409 64.658 63.200 0.082 0.000 0.967 190 S HN 0.692 nan 8.310 nan 0.000 0.556 191 c N -0.119 118.472 118.600 -0.013 0.000 3.292 191 c HA 0.426 5.007 4.570 0.018 0.000 0.369 191 c C -1.253 172.843 174.090 0.010 0.000 1.664 191 c CA -0.613 55.710 56.329 -0.009 0.000 1.204 191 c CB 0.871 43.381 42.510 0.000 0.000 1.978 191 c HN 0.947 nan 8.230 nan 0.000 0.435 192 Q N 0.805 120.623 119.800 0.029 0.000 2.304 192 Q HA 0.312 4.663 4.340 0.018 0.000 0.315 192 Q C 1.095 177.137 176.000 0.069 0.000 1.075 192 Q CA 1.656 57.493 55.803 0.057 0.000 0.988 192 Q CB -0.188 28.588 28.738 0.063 0.000 1.146 192 Q HN 1.614 nan 8.270 nan 0.000 0.383 193 G N 3.337 112.191 108.800 0.089 0.000 2.284 193 G HA2 -0.245 3.726 3.960 0.018 0.000 0.230 193 G HA3 -0.245 3.726 3.960 0.018 0.000 0.230 193 G C 0.511 175.449 174.900 0.063 0.000 1.021 193 G CA 0.196 45.349 45.100 0.089 0.000 0.619 193 G HN 0.596 nan 8.290 nan 0.000 0.510 194 D N 1.227 121.656 120.400 0.047 0.000 2.347 194 D HA 0.181 4.832 4.640 0.018 0.000 0.213 194 D C 1.426 177.738 176.300 0.021 0.000 0.985 194 D CA 0.776 54.796 54.000 0.033 0.000 0.879 194 D CB 0.063 40.873 40.800 0.017 0.000 0.919 194 D HN 0.388 nan 8.370 nan 0.000 0.526 195 S N -0.619 115.093 115.700 0.020 0.000 2.554 195 S HA 0.244 4.726 4.470 0.018 0.000 0.290 195 S C 1.604 176.166 174.600 -0.063 0.000 1.309 195 S CA 0.898 59.096 58.200 -0.003 0.000 1.047 195 S CB 0.927 64.139 63.200 0.020 0.000 0.828 195 S HN 0.487 nan 8.310 nan 0.000 0.509 196 G N 1.800 110.570 108.800 -0.050 0.000 2.268 196 G HA2 -0.202 3.769 3.960 0.018 0.000 0.240 196 G HA3 -0.202 3.769 3.960 0.018 0.000 0.240 196 G C 0.458 175.386 174.900 0.047 0.000 1.010 196 G CA 0.036 45.115 45.100 -0.035 0.000 0.618 196 G HN 1.177 nan 8.290 nan 0.000 0.516 197 G N 1.505 110.344 108.800 0.065 0.000 2.594 197 G HA2 0.514 4.485 3.960 0.018 0.000 0.243 197 G HA3 0.514 4.485 3.960 0.018 0.000 0.243 197 G C -1.790 173.214 174.900 0.173 0.000 1.229 197 G CA 0.090 45.259 45.100 0.115 0.000 0.843 197 G HN 0.442 nan 8.290 nan 0.000 0.578 198 P HA 0.184 nan 4.420 nan 0.000 0.286 198 P C -1.247 176.218 177.300 0.274 0.000 1.261 198 P CA -0.358 62.887 63.100 0.242 0.000 0.821 198 P CB 1.439 33.281 31.700 0.236 0.000 1.013 199 H N 2.609 121.807 119.070 0.214 0.000 2.581 199 H HA 0.493 5.060 4.556 0.018 0.000 0.308 199 H C -0.564 174.867 175.328 0.171 0.000 1.040 199 H CA -0.705 55.450 56.048 0.178 0.000 1.231 199 H CB 0.552 30.413 29.762 0.165 0.000 1.396 199 H HN 0.216 nan 8.280 nan 0.000 0.467 200 V N 2.742 122.612 119.914 -0.072 0.000 2.715 200 V HA 0.639 4.770 4.120 0.018 0.000 0.310 200 V C -0.285 175.802 176.094 -0.011 0.000 1.054 200 V CA -0.689 61.615 62.300 0.006 0.000 0.928 200 V CB 1.925 33.763 31.823 0.026 0.000 1.007 200 V HN 0.801 nan 8.190 nan 0.000 0.437 201 T N 3.141 117.741 114.554 0.077 0.000 2.786 201 T HA 0.368 4.729 4.350 0.018 0.000 0.283 201 T C -0.404 174.360 174.700 0.106 0.000 0.992 201 T CA -0.130 62.049 62.100 0.132 0.000 0.954 201 T CB 1.081 70.075 68.868 0.209 0.000 0.934 201 T HN 0.966 nan 8.240 nan 0.000 0.440 202 E N 3.147 123.423 120.200 0.126 0.000 2.129 202 E HA 0.318 4.679 4.350 0.018 0.000 0.283 202 E C -0.921 175.694 176.600 0.025 0.000 1.080 202 E CA -0.394 56.041 56.400 0.058 0.000 0.867 202 E CB 0.452 30.193 29.700 0.068 0.000 1.056 202 E HN 0.300 nan 8.360 nan 0.000 0.404 203 V N 6.055 125.963 119.914 -0.011 0.000 2.293 203 V HA 0.082 4.213 4.120 0.018 0.000 0.275 203 V C -0.187 175.903 176.094 -0.007 0.000 1.021 203 V CA -0.532 61.742 62.300 -0.044 0.000 0.815 203 V CB 0.692 32.368 31.823 -0.244 0.000 1.025 203 V HN 0.894 nan 8.190 nan 0.000 0.448 204 E N 3.973 124.159 120.200 -0.023 0.000 2.246 204 E HA -0.300 4.061 4.350 0.018 0.000 0.173 204 E C 1.367 177.958 176.600 -0.016 0.000 1.532 204 E CA 0.570 56.960 56.400 -0.017 0.000 0.672 204 E CB -1.088 28.612 29.700 0.000 0.000 1.078 204 E HN 1.355 nan 8.360 nan 0.000 0.338 205 G N 0.442 109.225 108.800 -0.028 0.000 2.245 205 G HA2 -0.355 3.616 3.960 0.018 0.000 0.264 205 G HA3 -0.355 3.616 3.960 0.018 0.000 0.264 205 G C 0.371 175.246 174.900 -0.042 0.000 0.985 205 G CA 0.686 45.763 45.100 -0.038 0.000 0.625 205 G HN 0.416 nan 8.290 nan 0.000 0.536 206 T N 1.719 116.247 114.554 -0.044 0.000 2.770 206 T HA 0.612 4.973 4.350 0.018 0.000 0.283 206 T C 0.039 174.632 174.700 -0.179 0.000 0.988 206 T CA 0.116 62.147 62.100 -0.114 0.000 0.957 206 T CB 1.673 70.485 68.868 -0.092 0.000 0.930 206 T HN 0.263 nan 8.240 nan 0.000 0.443 207 S N 2.870 118.379 115.700 -0.318 0.000 2.525 207 S HA 0.652 5.133 4.470 0.018 0.000 0.278 207 S C -0.703 173.515 174.600 -0.636 0.000 1.234 207 S CA -0.569 57.400 58.200 -0.385 0.000 1.058 207 S CB 0.273 63.169 63.200 -0.506 0.000 0.983 207 S HN 0.489 nan 8.310 nan 0.000 0.495 208 F N 1.358 121.138 119.950 -0.282 0.000 2.546 208 F HA 0.467 5.004 4.527 0.018 0.000 0.320 208 F C -0.167 175.579 175.800 -0.090 0.000 1.076 208 F CA -1.082 56.820 58.000 -0.163 0.000 0.928 208 F CB 1.149 40.127 39.000 -0.037 0.000 1.189 208 F HN 0.317 nan 8.300 nan 0.000 0.465 209 L N 2.463 123.759 121.223 0.123 0.000 2.369 209 L HA 0.285 4.636 4.340 0.018 0.000 0.279 209 L C 0.847 177.874 176.870 0.261 0.000 1.108 209 L CA 0.589 55.512 54.840 0.138 0.000 0.852 209 L CB 0.294 42.419 42.059 0.111 0.000 1.169 209 L HN 0.825 nan 8.230 nan 0.000 0.452 210 T N 0.657 115.402 114.554 0.320 0.000 2.975 210 T HA 0.587 4.948 4.350 0.018 0.000 0.257 210 T C 0.553 175.507 174.700 0.423 0.000 1.003 210 T CA 0.161 62.466 62.100 0.342 0.000 0.932 210 T CB 0.337 69.406 68.868 0.336 0.000 1.087 210 T HN 0.729 nan 8.240 nan 0.000 0.512 211 G N 0.816 109.901 108.800 0.476 0.000 2.601 211 G HA2 0.558 4.529 3.960 0.018 0.000 0.291 211 G HA3 0.558 4.529 3.960 0.018 0.000 0.291 211 G C -2.060 173.057 174.900 0.361 0.000 1.456 211 G CA -0.845 44.530 45.100 0.459 0.000 0.804 211 G HN 0.149 nan 8.290 nan 0.000 0.499 212 I N 1.311 122.040 120.570 0.264 0.000 2.389 212 I HA 0.359 4.540 4.170 0.018 0.000 0.288 212 I C 0.414 176.625 176.117 0.157 0.000 0.999 212 I CA -0.868 60.551 61.300 0.198 0.000 1.129 212 I CB 1.390 39.456 38.000 0.111 0.000 1.288 212 I HN 0.399 nan 8.210 nan 0.000 0.444 213 I N 4.506 125.175 120.570 0.165 0.000 2.741 213 I HA -0.092 4.089 4.170 0.018 0.000 0.288 213 I C 1.312 177.362 176.117 -0.113 0.000 1.192 213 I CA 0.824 62.083 61.300 -0.069 0.000 1.426 213 I CB 0.608 38.620 38.000 0.021 0.000 1.367 213 I HN 0.736 nan 8.210 nan 0.000 0.563 214 S N 7.115 122.658 115.700 -0.262 0.000 3.186 214 S HA 0.250 4.732 4.470 0.018 0.000 0.253 214 S C -0.427 174.153 174.600 -0.033 0.000 1.071 214 S CA -0.313 57.876 58.200 -0.018 0.000 0.796 214 S CB 0.543 63.793 63.200 0.083 0.000 0.818 214 S HN 0.770 nan 8.310 nan 0.000 0.498 215 W N -0.296 120.725 121.300 -0.465 0.000 2.799 215 W HA 0.586 5.259 4.660 0.021 0.000 0.416 215 W C -0.472 175.832 176.519 -0.359 0.000 1.108 215 W CA -0.390 56.645 57.345 -0.517 0.000 1.169 215 W CB 0.155 29.101 29.460 -0.856 0.000 1.471 215 W HN 0.547 nan 8.180 nan 0.000 0.586 216 G N 0.137 108.872 108.800 -0.108 0.000 2.340 216 G HA2 0.434 4.405 3.960 0.018 0.000 0.299 216 G HA3 0.434 4.405 3.960 0.018 0.000 0.299 216 G C -2.051 172.911 174.900 0.103 0.000 1.291 216 G CA -0.838 44.142 45.100 -0.200 0.000 0.841 216 G HN 0.552 nan 8.290 nan 0.000 0.500 220 c N 1.271 119.886 118.600 0.026 0.000 3.370 220 c HA 0.686 5.267 4.570 0.018 0.000 0.190 220 c C -1.058 173.032 174.090 -0.001 0.000 1.647 220 c CA -0.291 56.042 56.329 0.008 0.000 1.277 220 c CB -0.838 41.685 42.510 0.022 0.000 2.037 220 c HN 0.497 nan 8.230 nan 0.000 0.537 221 M N 1.213 120.778 119.600 -0.058 0.000 2.636 221 M HA 0.147 4.638 4.480 0.018 0.000 0.250 221 M C -0.905 175.322 176.300 -0.122 0.000 0.858 221 M CA -0.820 54.434 55.300 -0.076 0.000 0.851 221 M CB 0.709 33.268 32.600 -0.069 0.000 1.784 221 M HN 0.343 nan 8.290 nan 0.000 0.594 222 K N 1.000 121.338 120.400 -0.103 0.000 2.412 222 K HA 0.497 4.828 4.320 0.018 0.000 0.281 222 K C 1.076 177.556 176.600 -0.200 0.000 1.027 222 K CA 1.657 57.867 56.287 -0.128 0.000 0.989 222 K CB 0.191 32.654 32.500 -0.061 0.000 0.935 222 K HN 1.121 nan 8.250 nan 0.000 0.475 223 G N 2.715 111.311 108.800 -0.340 0.000 2.175 223 G HA2 -0.185 3.786 3.960 0.018 0.000 0.244 223 G HA3 -0.185 3.786 3.960 0.018 0.000 0.244 223 G C -0.281 174.339 174.900 -0.467 0.000 0.982 223 G CA 0.026 44.904 45.100 -0.370 0.000 0.641 223 G HN 0.527 nan 8.290 nan 0.000 0.527 224 K N -0.550 119.525 120.400 -0.543 0.000 2.295 224 K HA 0.819 5.150 4.320 0.018 0.000 0.239 224 K C -0.933 175.237 176.600 -0.717 0.000 0.991 224 K CA -0.675 55.343 56.287 -0.448 0.000 0.845 224 K CB 1.583 33.966 32.500 -0.196 0.000 1.197 224 K HN 0.187 nan 8.250 nan 0.000 0.441 225 Y N -1.593 118.669 120.300 -0.063 0.000 2.562 225 Y HA 0.402 4.963 4.550 0.018 0.000 0.345 225 Y C 0.719 176.536 175.900 -0.138 0.000 1.045 225 Y CA -1.122 56.943 58.100 -0.058 0.000 1.028 225 Y CB 1.833 40.266 38.460 -0.045 0.000 1.297 225 Y HN 0.690 nan 8.280 nan 0.000 0.463 226 G N 1.545 110.407 108.800 0.104 0.000 2.442 226 G HA2 0.466 4.437 3.960 0.018 0.000 0.249 226 G HA3 0.466 4.437 3.960 0.018 0.000 0.249 226 G C -0.995 173.735 174.900 -0.283 0.000 1.263 226 G CA -0.149 44.872 45.100 -0.132 0.000 0.846 226 G HN 0.361 nan 8.290 nan 0.000 0.555 227 I N 1.200 121.296 120.570 -0.789 0.000 2.377 227 I HA 0.403 4.585 4.170 0.018 0.000 0.293 227 I C -0.758 174.789 176.117 -0.949 0.000 0.987 227 I CA -0.656 60.132 61.300 -0.853 0.000 1.185 227 I CB 1.502 38.572 38.000 -1.550 0.000 1.341 227 I HN 0.359 nan 8.210 nan 0.000 0.455 228 Y N 2.480 122.329 120.300 -0.752 0.000 2.524 228 Y HA 0.524 5.086 4.550 0.019 0.000 0.344 228 Y C 0.478 176.033 175.900 -0.574 0.000 1.012 228 Y CA -1.145 56.501 58.100 -0.757 0.000 1.068 228 Y CB 1.586 39.278 38.460 -1.281 0.000 1.249 228 Y HN 0.387 nan 8.280 nan 0.000 0.468 229 T N 2.548 117.034 114.554 -0.113 0.000 2.814 229 T HA 0.084 4.445 4.350 0.018 0.000 0.297 229 T C 0.034 174.828 174.700 0.157 0.000 0.956 229 T CA -0.602 61.519 62.100 0.036 0.000 1.123 229 T CB 0.136 69.025 68.868 0.034 0.000 0.902 229 T HN 0.371 nan 8.240 nan 0.000 0.528 230 K N 4.153 124.720 120.400 0.278 0.000 2.228 230 K HA 0.150 4.481 4.320 0.018 0.000 0.284 230 K C 1.114 177.938 176.600 0.374 0.000 1.088 230 K CA -0.306 56.220 56.287 0.398 0.000 0.941 230 K CB -0.076 32.605 32.500 0.302 0.000 1.158 230 K HN 0.385 nan 8.250 nan 0.000 0.438 231 V N 2.753 122.891 119.914 0.374 0.000 2.380 231 V HA -0.338 3.793 4.120 0.018 0.000 0.251 231 V C 2.277 178.525 176.094 0.256 0.000 1.063 231 V CA 2.316 64.833 62.300 0.361 0.000 1.055 231 V CB -0.613 31.395 31.823 0.308 0.000 0.657 231 V HN 0.937 nan 8.190 nan 0.000 0.455 232 S N 0.712 116.500 115.700 0.147 0.000 2.402 232 S HA -0.276 4.205 4.470 0.018 0.000 0.233 232 S C 1.923 176.511 174.600 -0.018 0.000 1.030 232 S CA 1.356 59.586 58.200 0.050 0.000 1.003 232 S CB -0.522 62.668 63.200 -0.018 0.000 0.813 232 S HN 0.593 nan 8.310 nan 0.000 0.477 233 R N -0.117 120.310 120.500 -0.123 0.000 2.236 233 R HA 0.086 4.437 4.340 0.018 0.000 0.208 233 R C 0.614 176.561 176.300 -0.587 0.000 1.036 233 R CA 0.868 56.724 56.100 -0.407 0.000 1.001 233 R CB -0.452 29.459 30.300 -0.648 0.000 0.896 233 R HN 0.651 nan 8.270 nan 0.000 0.464 234 Y N -1.277 119.108 120.300 0.140 0.000 2.557 234 Y HA 0.152 4.715 4.550 0.021 0.000 0.247 234 Y C 1.935 178.027 175.900 0.319 0.000 1.164 234 Y CA -0.468 57.781 58.100 0.247 0.000 1.218 234 Y CB 0.161 38.763 38.460 0.236 0.000 1.210 234 Y HN -0.299 nan 8.280 nan 0.000 0.529 235 V N 0.686 120.767 119.914 0.277 0.000 2.324 235 V HA -0.352 3.779 4.120 0.018 0.000 0.250 235 V C 1.601 177.813 176.094 0.196 0.000 1.060 235 V CA 2.450 64.882 62.300 0.220 0.000 1.042 235 V CB -0.363 31.546 31.823 0.142 0.000 0.650 235 V HN 0.459 nan 8.190 nan 0.000 0.450 236 N N -1.288 117.525 118.700 0.188 0.000 2.188 236 N HA -0.198 4.553 4.740 0.018 0.000 0.184 236 N C 1.343 176.981 175.510 0.214 0.000 1.018 236 N CA 1.496 54.642 53.050 0.160 0.000 0.858 236 N CB -0.398 38.171 38.487 0.137 0.000 0.989 236 N HN 0.719 nan 8.380 nan 0.000 0.426 237 W N 1.463 122.840 121.300 0.128 0.000 2.381 237 W HA 0.049 4.716 4.660 0.012 0.000 0.301 237 W C 1.601 178.163 176.519 0.072 0.000 1.205 237 W CA 0.975 58.405 57.345 0.143 0.000 1.285 237 W CB -0.310 29.327 29.460 0.294 0.000 1.133 237 W HN -0.038 nan 8.180 nan 0.000 0.521 238 I N 0.959 121.587 120.570 0.097 0.000 2.113 238 I HA -0.357 3.824 4.170 0.018 0.000 0.238 238 I C 2.430 178.390 176.117 -0.262 0.000 1.070 238 I CA 1.863 63.053 61.300 -0.182 0.000 1.332 238 I CB -0.695 37.343 38.000 0.063 0.000 1.044 238 I HN -0.097 nan 8.210 nan 0.000 0.402 239 K N 0.433 120.768 120.400 -0.108 0.000 2.103 239 K HA -0.263 4.068 4.320 0.018 0.000 0.207 239 K C 2.055 178.549 176.600 -0.176 0.000 1.048 239 K CA 1.725 57.943 56.287 -0.116 0.000 0.930 239 K CB -0.258 32.225 32.500 -0.029 0.000 0.716 239 K HN 0.391 nan 8.250 nan 0.000 0.444 240 E N 1.104 121.203 120.200 -0.168 0.000 2.106 240 E HA -0.182 4.179 4.350 0.018 0.000 0.192 240 E C 1.459 177.883 176.600 -0.293 0.000 0.984 240 E CA 1.064 57.361 56.400 -0.172 0.000 0.806 240 E CB 0.301 29.943 29.700 -0.097 0.000 0.750 240 E HN 0.065 nan 8.360 nan 0.000 0.458 241 K N -0.107 119.998 120.400 -0.492 0.000 2.314 241 K HA 0.003 4.334 4.320 0.018 0.000 0.198 241 K C 1.841 177.857 176.600 -0.973 0.000 1.045 241 K CA 1.279 57.163 56.287 -0.671 0.000 0.988 241 K CB 0.299 32.261 32.500 -0.897 0.000 0.783 241 K HN 0.236 nan 8.250 nan 0.000 0.484 242 T N -1.191 112.797 114.554 -0.943 0.000 3.206 242 T HA 0.215 4.576 4.350 0.018 0.000 0.253 242 T C 0.337 174.731 174.700 -0.509 0.000 1.042 242 T CA -0.441 60.920 62.100 -1.232 0.000 0.931 242 T CB -0.057 68.274 68.868 -0.896 0.000 1.029 242 T HN -0.095 nan 8.240 nan 0.000 0.564 243 K N 1.628 121.845 120.400 -0.305 0.000 2.448 243 K HA 0.277 4.608 4.320 0.018 0.000 0.278 243 K C -0.208 176.395 176.600 0.005 0.000 1.009 243 K CA -0.069 56.153 56.287 -0.109 0.000 0.995 243 K CB 0.511 32.961 32.500 -0.084 0.000 0.917 243 K HN 0.353 nan 8.250 nan 0.000 0.481 244 L N 2.217 123.465 121.223 0.043 0.000 2.326 244 L HA 0.222 4.573 4.340 0.018 0.000 0.278 244 L C 0.736 177.639 176.870 0.055 0.000 1.092 244 L CA -0.280 54.612 54.840 0.086 0.000 0.810 244 L CB 1.383 43.491 42.059 0.081 0.000 1.153 244 L HN 0.679 nan 8.230 nan 0.000 0.439 245 T N 0.000 114.592 114.554 0.063 0.000 3.816 245 T HA 0.000 4.361 4.350 0.018 0.000 0.228 245 T CA 0.000 62.126 62.100 0.043 0.000 1.349 245 T CB 0.000 68.894 68.868 0.044 0.000 0.612 245 T HN 0.000 nan 8.240 nan 0.000 0.658