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 1fi8_1_B DATA FIRST_RESID 16 DATA SEQUENCE IIGGHEAKPH SRPYMAYLQI ESGSKKcGGF LIREDFVLTA AHcSGSXXKI DATA SEQUENCE QTLGAHNIKE QEKMQQIIPV VKIIPHPAYN SKTISNDIML LKLKSKAKRS DATA SEQUENCE SAVKPLNLPR RNVKVKPGDV cYVAGWGKLG PMGKXYSDTL QEVELTVQED DATA SEQUENCE QKcESLKNYF DKANEIcADP KIRASFRGDS GGPLVcKKVX XXXAAGIVSY DATA SEQUENCE GQNDGSXXTP RAFTKVSTFL SWIKKTMKK 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 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.153 176.117 0.059 0.000 1.063 16 I CA 0.000 61.347 61.300 0.078 0.000 1.566 16 I CB 0.000 38.005 38.000 0.008 0.000 1.214 17 I N 3.594 124.191 120.570 0.045 0.000 2.441 17 I HA 0.557 4.727 4.170 -0.000 0.000 0.295 17 I C 1.188 177.305 176.117 0.001 0.000 0.994 17 I CA -0.226 61.076 61.300 0.004 0.000 1.144 17 I CB 1.907 39.872 38.000 -0.058 0.000 1.314 17 I HN 0.903 nan 8.210 nan 0.000 0.445 18 G N 3.887 112.689 108.800 0.003 0.000 2.166 18 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.260 18 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.260 18 G C 0.437 175.361 174.900 0.040 0.000 0.986 18 G CA 0.270 45.379 45.100 0.015 0.000 0.683 18 G HN 0.974 nan 8.290 nan 0.000 0.527 19 G N -0.693 108.125 108.800 0.029 0.000 2.695 19 G HA2 0.743 4.703 3.960 -0.000 0.000 0.213 19 G HA3 0.743 4.703 3.960 -0.000 0.000 0.213 19 G C -0.129 174.815 174.900 0.075 0.000 1.406 19 G CA 0.008 45.122 45.100 0.023 0.000 1.049 19 G HN 1.324 nan 8.290 nan 0.000 0.573 20 H N -1.501 117.575 119.070 0.010 0.000 3.037 20 H HA 0.423 4.979 4.556 -0.000 0.000 0.355 20 H C -1.125 174.204 175.328 0.001 0.000 1.263 20 H CA -0.686 55.366 56.048 0.007 0.000 1.129 20 H CB 1.297 31.064 29.762 0.009 0.000 1.861 20 H HN 0.529 nan 8.280 nan 0.000 0.546 21 E N 1.533 121.787 120.200 0.090 0.000 2.417 21 E HA 0.366 4.716 4.350 -0.000 0.000 0.261 21 E C -0.224 176.433 176.600 0.096 0.000 1.000 21 E CA -0.263 56.171 56.400 0.056 0.000 0.919 21 E CB 0.521 30.288 29.700 0.111 0.000 0.955 21 E HN 0.643 nan 8.360 nan 0.000 0.455 22 A N 4.968 127.802 122.820 0.023 0.000 2.366 22 A HA 0.132 4.452 4.320 -0.000 0.000 0.249 22 A C 0.046 177.639 177.584 0.015 0.000 1.084 22 A CA -0.357 51.686 52.037 0.010 0.000 0.794 22 A CB 0.466 19.424 19.000 -0.070 0.000 1.034 22 A HN 0.764 nan 8.150 nan 0.000 0.491 23 K N 1.706 122.079 120.400 -0.045 0.000 2.379 23 K HA 0.217 4.537 4.320 -0.000 0.000 0.284 23 K C -2.491 173.944 176.600 -0.274 0.000 1.044 23 K CA -1.418 54.788 56.287 -0.135 0.000 0.974 23 K CB 0.119 32.571 32.500 -0.079 0.000 0.962 23 K HN 0.298 nan 8.250 nan 0.000 0.474 24 P HA -0.137 nan 4.420 nan 0.000 0.259 24 P C -1.004 176.018 177.300 -0.464 0.000 1.163 24 P CA 0.749 63.354 63.100 -0.825 0.000 0.760 24 P CB 0.176 31.386 31.700 -0.815 0.000 0.762 25 H N 0.381 119.409 119.070 -0.069 0.000 3.179 25 H HA -0.172 4.384 4.556 -0.000 0.000 0.250 25 H C 1.287 176.568 175.328 -0.079 0.000 1.142 25 H CA 1.314 57.337 56.048 -0.042 0.000 1.165 25 H CB -2.177 27.568 29.762 -0.027 0.000 1.253 25 H HN 0.557 nan 8.280 nan 0.000 0.325 26 S N 0.171 115.844 115.700 -0.045 0.000 2.507 26 S HA -0.008 4.462 4.470 -0.000 0.000 0.235 26 S C 1.115 175.643 174.600 -0.120 0.000 0.988 26 S CA 0.669 58.831 58.200 -0.064 0.000 0.944 26 S CB 0.206 63.359 63.200 -0.077 0.000 0.762 26 S HN 0.483 nan 8.310 nan 0.000 0.526 27 R N 1.388 121.758 120.500 -0.216 0.000 2.681 27 R HA 0.266 4.606 4.340 -0.000 0.000 0.277 27 R C -2.331 173.596 176.300 -0.622 0.000 1.563 27 R CA -1.541 54.211 56.100 -0.579 0.000 1.673 27 R CB 0.976 30.905 30.300 -0.619 0.000 1.258 27 R HN 0.258 nan 8.270 nan 0.000 0.650 28 P HA -0.210 nan 4.420 nan 0.000 0.224 28 P C 0.463 177.753 177.300 -0.017 0.000 1.142 28 P CA 1.272 64.325 63.100 -0.078 0.000 0.778 28 P CB 0.082 31.788 31.700 0.011 0.000 0.764 29 Y N -3.215 117.177 120.300 0.154 0.000 2.544 29 Y HA 0.275 4.825 4.550 0.000 0.000 0.286 29 Y C 1.256 177.307 175.900 0.252 0.000 1.141 29 Y CA -0.934 57.281 58.100 0.192 0.000 1.299 29 Y CB -1.308 37.269 38.460 0.195 0.000 1.030 29 Y HN -0.248 nan 8.280 nan 0.000 0.543 30 M N 2.092 121.790 119.600 0.163 0.000 2.252 30 M HA 0.311 4.791 4.480 -0.000 0.000 0.348 30 M C 0.050 176.608 176.300 0.429 0.000 1.334 30 M CA -0.281 55.232 55.300 0.356 0.000 1.071 30 M CB 0.063 32.794 32.600 0.218 0.000 1.763 30 M HN 0.419 nan 8.290 nan 0.000 0.452 31 A N 4.806 127.903 122.820 0.462 0.000 2.365 31 A HA 0.617 4.937 4.320 -0.000 0.000 0.318 31 A C -1.629 176.176 177.584 0.369 0.000 1.091 31 A CA -0.612 51.629 52.037 0.340 0.000 0.763 31 A CB 1.136 20.270 19.000 0.222 0.000 1.248 31 A HN 0.751 nan 8.150 nan 0.000 0.442 32 Y N 3.084 123.391 120.300 0.012 0.000 2.356 32 Y HA 0.621 5.171 4.550 0.000 0.000 0.334 32 Y C -0.994 174.842 175.900 -0.105 0.000 0.958 32 Y CA -0.653 57.347 58.100 -0.167 0.000 1.196 32 Y CB 0.894 38.968 38.460 -0.643 0.000 1.137 32 Y HN 0.578 nan 8.280 nan 0.000 0.485 33 L N 6.111 127.085 121.223 -0.416 0.000 2.317 33 L HA 0.540 4.880 4.340 -0.000 0.000 0.281 33 L C -0.746 175.851 176.870 -0.455 0.000 1.024 33 L CA -0.901 53.751 54.840 -0.314 0.000 0.810 33 L CB 1.683 43.634 42.059 -0.180 0.000 1.240 33 L HN 0.544 nan 8.230 nan 0.000 0.427 34 Q N 3.089 122.729 119.800 -0.267 0.000 2.333 34 Q HA 0.579 4.919 4.340 -0.000 0.000 0.265 34 Q C -0.902 175.018 176.000 -0.134 0.000 0.989 34 Q CA -0.527 55.153 55.803 -0.206 0.000 0.842 34 Q CB 2.596 31.274 28.738 -0.100 0.000 1.262 34 Q HN 0.498 nan 8.270 nan 0.000 0.451 35 I N -0.283 120.212 120.570 -0.125 0.000 4.216 35 I HA 0.098 4.268 4.170 -0.000 0.000 0.234 35 I C 0.641 176.719 176.117 -0.065 0.000 1.279 35 I CA -0.639 60.608 61.300 -0.088 0.000 1.321 35 I CB 0.947 38.896 38.000 -0.086 0.000 1.449 35 I HN 0.269 nan 8.210 nan 0.000 0.506 36 E N 0.479 120.676 120.200 -0.005 0.000 2.354 36 E HA 0.299 4.649 4.350 -0.000 0.000 0.260 36 E C 1.255 177.855 176.600 -0.000 0.000 1.405 36 E CA 0.485 56.883 56.400 -0.003 0.000 1.728 36 E CB -0.555 29.145 29.700 -0.001 0.000 1.471 36 E HN 0.691 nan 8.360 nan 0.000 0.441 37 S N 0.227 115.928 115.700 0.001 0.000 2.423 37 S HA 0.212 4.682 4.470 -0.000 0.000 0.231 37 S C 1.772 176.370 174.600 -0.004 0.000 1.014 37 S CA 1.370 59.570 58.200 -0.000 0.000 0.965 37 S CB 0.079 63.280 63.200 0.002 0.000 0.785 37 S HN 0.593 nan 8.310 nan 0.000 0.495 38 G N -1.495 107.300 108.800 -0.008 0.000 4.316 38 G HA2 0.310 4.270 3.960 -0.000 0.000 0.196 38 G HA3 0.310 4.270 3.960 -0.000 0.000 0.196 38 G C 0.225 175.113 174.900 -0.021 0.000 1.059 38 G CA 0.800 45.892 45.100 -0.013 0.000 0.917 38 G HN 0.846 nan 8.290 nan 0.000 0.309 39 S N -0.421 115.264 115.700 -0.026 0.000 2.740 39 S HA 0.870 5.339 4.470 -0.000 0.000 0.300 39 S C -0.865 173.707 174.600 -0.046 0.000 1.147 39 S CA 1.137 59.312 58.200 -0.041 0.000 0.871 39 S CB 1.754 64.925 63.200 -0.049 0.000 1.173 39 S HN 1.539 nan 8.310 nan 0.000 0.510 40 K N -0.368 119.990 120.400 -0.070 0.000 2.598 40 K HA 0.733 5.053 4.320 -0.000 0.000 0.271 40 K C -1.113 175.407 176.600 -0.133 0.000 0.947 40 K CA -0.285 55.956 56.287 -0.077 0.000 0.854 40 K CB 0.305 32.776 32.500 -0.048 0.000 1.401 40 K HN 1.175 nan 8.250 nan 0.000 0.415 41 K N 0.292 120.602 120.400 -0.151 0.000 2.371 41 K HA 0.927 5.246 4.320 -0.000 0.000 0.251 41 K C -0.572 175.925 176.600 -0.173 0.000 0.934 41 K CA -0.122 56.015 56.287 -0.249 0.000 0.798 41 K CB 1.209 33.526 32.500 -0.306 0.000 1.204 41 K HN 1.342 nan 8.250 nan 0.000 0.427 42 c N -0.149 118.304 118.600 -0.246 0.000 3.332 42 c HA 0.943 5.513 4.570 -0.000 0.000 0.329 42 c C 0.863 174.915 174.090 -0.063 0.000 1.434 42 c CA -0.342 55.925 56.329 -0.103 0.000 1.314 42 c CB 2.365 44.811 42.510 -0.108 0.000 1.664 42 c HN 1.240 nan 8.230 nan 0.000 0.457 43 G N -0.600 108.257 108.800 0.095 0.000 2.601 43 G HA2 0.837 4.797 3.960 -0.000 0.000 0.317 43 G HA3 0.837 4.797 3.960 -0.000 0.000 0.317 43 G C -0.401 174.622 174.900 0.206 0.000 1.246 43 G CA 0.140 45.383 45.100 0.238 0.000 1.012 43 G HN 1.491 nan 8.290 nan 0.000 0.494 44 G N -1.923 107.071 108.800 0.324 0.000 2.342 44 G HA2 0.651 4.611 3.960 -0.000 0.000 0.297 44 G HA3 0.651 4.611 3.960 -0.000 0.000 0.297 44 G C -1.631 173.573 174.900 0.507 0.000 1.313 44 G CA -0.354 44.926 45.100 0.301 0.000 0.830 44 G HN 1.385 nan 8.290 nan 0.000 0.506 45 F N -1.723 118.337 119.950 0.182 0.000 2.641 45 F HA 0.772 5.299 4.527 -0.000 0.000 0.308 45 F C -1.196 174.714 175.800 0.183 0.000 1.105 45 F CA -1.650 56.489 58.000 0.232 0.000 0.964 45 F CB 1.558 40.691 39.000 0.221 0.000 1.294 45 F HN 0.502 nan 8.300 nan 0.000 0.442 46 L N 4.302 125.721 121.223 0.326 0.000 2.313 46 L HA 0.457 4.797 4.340 -0.000 0.000 0.282 46 L C 0.596 177.591 176.870 0.209 0.000 1.092 46 L CA -0.087 54.874 54.840 0.201 0.000 0.831 46 L CB 0.656 42.840 42.059 0.208 0.000 1.159 46 L HN 0.811 nan 8.230 nan 0.000 0.442 47 I N 1.417 122.061 120.570 0.124 0.000 4.057 47 I HA 0.438 4.608 4.170 -0.000 0.000 0.334 47 I C 0.361 176.541 176.117 0.106 0.000 1.308 47 I CA -0.385 60.988 61.300 0.122 0.000 1.125 47 I CB 0.125 38.164 38.000 0.065 0.000 1.034 47 I HN 0.640 nan 8.210 nan 0.000 0.401 48 R N 1.816 122.391 120.500 0.125 0.000 2.664 48 R HA 0.092 4.432 4.340 -0.000 0.000 0.260 48 R C 0.609 176.981 176.300 0.121 0.000 1.062 48 R CA -0.023 56.150 56.100 0.122 0.000 0.902 48 R CB 0.927 31.306 30.300 0.131 0.000 1.258 48 R HN 0.255 nan 8.270 nan 0.000 0.465 49 E N 1.579 121.833 120.200 0.089 0.000 2.279 49 E HA -0.304 4.046 4.350 -0.000 0.000 0.205 49 E C 0.024 176.644 176.600 0.033 0.000 1.028 49 E CA 2.220 58.656 56.400 0.060 0.000 0.830 49 E CB -0.089 29.637 29.700 0.043 0.000 0.736 49 E HN 0.716 nan 8.360 nan 0.000 0.478 50 D N -1.016 119.409 120.400 0.041 0.000 2.479 50 D HA 0.104 4.744 4.640 -0.000 0.000 0.218 50 D C -0.651 175.512 176.300 -0.229 0.000 1.177 50 D CA -0.450 53.502 54.000 -0.081 0.000 0.830 50 D CB -0.226 40.511 40.800 -0.105 0.000 1.014 50 D HN 0.117 nan 8.370 nan 0.000 0.503 51 F N 0.438 120.370 119.950 -0.031 0.000 2.561 51 F HA 0.419 4.946 4.527 -0.000 0.000 0.313 51 F C -0.567 175.193 175.800 -0.066 0.000 1.126 51 F CA -0.995 56.971 58.000 -0.056 0.000 0.918 51 F CB 2.483 41.440 39.000 -0.071 0.000 1.199 51 F HN -0.326 nan 8.300 nan 0.000 0.444 52 V N 5.092 125.076 119.914 0.118 0.000 2.417 52 V HA 0.436 4.556 4.120 -0.000 0.000 0.291 52 V C -0.778 175.260 176.094 -0.093 0.000 1.024 52 V CA -0.779 61.517 62.300 -0.006 0.000 0.861 52 V CB 1.783 33.595 31.823 -0.019 0.000 0.985 52 V HN 0.505 nan 8.190 nan 0.000 0.436 53 L N 4.819 125.827 121.223 -0.360 0.000 2.289 53 L HA 0.820 5.160 4.340 -0.000 0.000 0.285 53 L C 0.105 176.650 176.870 -0.542 0.000 1.049 53 L CA 1.095 55.635 54.840 -0.500 0.000 0.804 53 L CB 1.691 43.274 42.059 -0.793 0.000 1.195 53 L HN 0.879 nan 8.230 nan 0.000 0.428 54 T N 2.829 117.240 114.554 -0.240 0.000 2.618 54 T HA 0.809 5.159 4.350 -0.000 0.000 0.293 54 T C -1.345 173.303 174.700 -0.087 0.000 1.093 54 T CA -0.040 61.993 62.100 -0.111 0.000 1.061 54 T CB 1.045 69.856 68.868 -0.095 0.000 1.498 54 T HN 0.815 nan 8.240 nan 0.000 0.494 55 A N 0.471 123.217 122.820 -0.124 0.000 2.310 55 A HA 0.730 5.050 4.320 -0.000 0.000 0.299 55 A C 1.444 178.825 177.584 -0.338 0.000 1.147 55 A CA 0.244 52.160 52.037 -0.202 0.000 0.818 55 A CB 0.367 19.206 19.000 -0.269 0.000 1.096 55 A HN 1.186 nan 8.150 nan 0.000 0.495 56 A N 1.199 123.786 122.820 -0.388 0.000 1.972 56 A HA -0.152 4.168 4.320 -0.000 0.000 0.219 56 A C 1.709 178.913 177.584 -0.633 0.000 1.169 56 A CA 1.724 53.396 52.037 -0.608 0.000 0.635 56 A CB -0.947 17.422 19.000 -1.051 0.000 0.810 56 A HN 1.074 nan 8.150 nan 0.000 0.446 57 H N -2.258 116.569 119.070 -0.405 0.000 2.563 57 H HA 0.019 4.575 4.556 -0.000 0.000 0.272 57 H C 1.115 176.393 175.328 -0.084 0.000 1.005 57 H CA 1.083 57.046 56.048 -0.143 0.000 1.171 57 H CB -0.631 29.164 29.762 0.054 0.000 1.351 57 H HN 0.395 nan 8.280 nan 0.000 0.602 58 c N 1.426 119.768 118.600 -0.430 0.000 2.613 58 c HA 0.176 4.746 4.570 -0.000 0.000 0.273 58 c C 1.567 175.565 174.090 -0.154 0.000 1.304 58 c CA -0.038 56.129 56.329 -0.270 0.000 1.702 58 c CB -1.265 41.065 42.510 -0.301 0.000 1.792 58 c HN 0.581 nan 8.230 nan 0.000 0.588 59 S N 0.265 115.882 115.700 -0.139 0.000 2.589 59 S HA 0.561 5.031 4.470 -0.000 0.000 0.265 59 S C 0.203 174.774 174.600 -0.048 0.000 1.342 59 S CA 0.725 58.871 58.200 -0.090 0.000 1.005 59 S CB 0.654 63.802 63.200 -0.086 0.000 0.909 59 S HN 0.706 nan 8.310 nan 0.000 0.555 60 G N 0.993 109.770 108.800 -0.039 0.000 2.495 60 G HA2 0.476 4.436 3.960 -0.000 0.000 0.294 60 G HA3 0.476 4.436 3.960 -0.000 0.000 0.294 60 G C -0.520 174.367 174.900 -0.022 0.000 1.397 60 G CA -0.145 44.940 45.100 -0.026 0.000 0.790 60 G HN 1.186 nan 8.290 nan 0.000 0.486 65 I N 2.679 123.219 120.570 -0.051 0.000 2.730 65 I HA 0.389 4.559 4.170 -0.000 0.000 0.298 65 I C -0.244 175.837 176.117 -0.059 0.000 1.089 65 I CA -0.665 60.597 61.300 -0.062 0.000 1.041 65 I CB 2.324 40.283 38.000 -0.068 0.000 1.235 65 I HN 0.630 nan 8.210 nan 0.000 0.423 66 Q N 1.997 121.759 119.800 -0.064 0.000 3.156 66 Q HA 0.683 5.023 4.340 -0.000 0.000 0.301 66 Q C -1.547 174.424 176.000 -0.048 0.000 1.026 66 Q CA -0.563 55.210 55.803 -0.050 0.000 0.827 66 Q CB 2.789 31.503 28.738 -0.040 0.000 1.490 66 Q HN 0.661 nan 8.270 nan 0.000 0.492 67 T N 0.875 115.457 114.554 0.046 0.000 4.266 67 T HA 0.329 4.679 4.350 -0.000 0.000 0.368 67 T C -1.176 173.556 174.700 0.053 0.000 0.992 67 T CA -0.467 61.651 62.100 0.031 0.000 1.044 67 T CB 0.326 69.193 68.868 -0.002 0.000 1.150 67 T HN 0.390 nan 8.240 nan 0.000 0.470 68 L N 1.260 122.518 121.223 0.058 0.000 2.365 68 L HA 0.767 5.107 4.340 -0.000 0.000 0.267 68 L C 1.272 178.201 176.870 0.099 0.000 1.033 68 L CA -0.770 54.130 54.840 0.100 0.000 0.802 68 L CB 0.726 42.837 42.059 0.087 0.000 1.267 68 L HN 0.931 nan 8.230 nan 0.000 0.457 69 G N 1.048 109.930 108.800 0.136 0.000 2.370 69 G HA2 0.005 3.965 3.960 -0.000 0.000 0.293 69 G HA3 0.005 3.965 3.960 -0.000 0.000 0.293 69 G C -0.199 174.829 174.900 0.214 0.000 0.992 69 G CA 0.379 45.562 45.100 0.138 0.000 1.247 69 G HN 0.939 nan 8.290 nan 0.000 0.505 70 A N -0.643 122.363 122.820 0.311 0.000 2.485 70 A HA 0.944 5.264 4.320 -0.000 0.000 0.292 70 A C 0.124 177.976 177.584 0.448 0.000 1.147 70 A CA 0.495 52.721 52.037 0.314 0.000 0.750 70 A CB 1.444 20.495 19.000 0.085 0.000 1.331 70 A HN 1.146 nan 8.150 nan 0.000 0.419 71 H N 0.025 119.234 119.070 0.233 0.000 1.955 71 H HA 0.260 4.816 4.556 -0.000 0.000 0.196 71 H C -0.037 175.465 175.328 0.291 0.000 0.891 71 H CA 0.764 56.916 56.048 0.175 0.000 1.001 71 H CB 0.476 30.168 29.762 -0.117 0.000 1.195 71 H HN 0.497 nan 8.280 nan 0.000 0.384 72 N N 1.539 120.278 118.700 0.065 0.000 2.678 72 N HA 0.048 4.788 4.740 -0.000 0.000 0.231 72 N C 0.647 176.105 175.510 -0.086 0.000 1.038 72 N CA -0.049 52.994 53.050 -0.011 0.000 0.932 72 N CB 0.471 38.970 38.487 0.020 0.000 1.176 72 N HN 0.419 nan 8.380 nan 0.000 0.511 73 I N 3.332 123.744 120.570 -0.262 0.000 2.530 73 I HA -0.158 4.012 4.170 -0.000 0.000 0.257 73 I C 1.547 177.430 176.117 -0.389 0.000 1.179 73 I CA 1.380 62.329 61.300 -0.585 0.000 1.440 73 I CB 0.226 37.401 38.000 -1.375 0.000 1.087 73 I HN 0.316 nan 8.210 nan 0.000 0.440 74 K N 0.607 120.867 120.400 -0.233 0.000 2.305 74 K HA 0.099 4.418 4.320 -0.000 0.000 0.199 74 K C 0.477 177.021 176.600 -0.095 0.000 1.047 74 K CA 0.460 56.657 56.287 -0.149 0.000 0.976 74 K CB 0.002 32.449 32.500 -0.089 0.000 0.765 74 K HN 0.453 nan 8.250 nan 0.000 0.474 75 E N 0.209 120.366 120.200 -0.072 0.000 2.250 75 E HA 0.092 4.442 4.350 -0.000 0.000 0.265 75 E C -0.512 176.066 176.600 -0.037 0.000 1.033 75 E CA -0.576 55.802 56.400 -0.036 0.000 0.888 75 E CB 0.887 30.585 29.700 -0.004 0.000 1.151 75 E HN -0.015 nan 8.360 nan 0.000 0.412 76 Q N 2.003 121.791 119.800 -0.021 0.000 3.027 76 Q HA 0.034 4.374 4.340 -0.000 0.000 0.260 76 Q C -0.906 175.095 176.000 0.002 0.000 1.379 76 Q CA 0.008 55.801 55.803 -0.017 0.000 1.038 76 Q CB -0.075 28.654 28.738 -0.015 0.000 1.578 76 Q HN 0.360 nan 8.270 nan 0.000 0.571 77 E N 1.879 122.086 120.200 0.012 0.000 2.344 77 E HA -0.036 4.314 4.350 -0.000 0.000 0.270 77 E C 0.818 177.435 176.600 0.027 0.000 1.021 77 E CA -0.111 56.316 56.400 0.043 0.000 0.887 77 E CB 0.970 30.726 29.700 0.093 0.000 0.997 77 E HN 0.517 nan 8.360 nan 0.000 0.429 78 K N 2.712 123.126 120.400 0.024 0.000 2.103 78 K HA -0.166 4.154 4.320 -0.000 0.000 0.207 78 K C 1.369 177.964 176.600 -0.007 0.000 1.048 78 K CA 1.206 57.496 56.287 0.005 0.000 0.930 78 K CB -0.031 32.470 32.500 0.002 0.000 0.716 78 K HN 0.401 nan 8.250 nan 0.000 0.444 79 M N 1.597 121.188 119.600 -0.015 0.000 2.549 79 M HA 0.019 4.499 4.480 -0.000 0.000 0.260 79 M C 0.494 176.780 176.300 -0.023 0.000 1.076 79 M CA 0.967 56.231 55.300 -0.060 0.000 1.090 79 M CB -0.825 31.658 32.600 -0.196 0.000 1.418 79 M HN 0.270 nan 8.290 nan 0.000 0.486 80 Q N 1.162 120.968 119.800 0.010 0.000 2.364 80 Q HA 0.112 4.452 4.340 -0.000 0.000 0.267 80 Q C -0.320 175.680 176.000 -0.000 0.000 0.999 80 Q CA 0.466 56.277 55.803 0.013 0.000 0.886 80 Q CB 0.626 29.365 28.738 0.001 0.000 1.243 80 Q HN 0.323 nan 8.270 nan 0.000 0.415 81 Q N 2.675 122.478 119.800 0.005 0.000 2.320 81 Q HA 0.355 4.695 4.340 -0.000 0.000 0.268 81 Q C -1.001 174.999 176.000 -0.000 0.000 1.023 81 Q CA -0.556 55.248 55.803 0.001 0.000 0.744 81 Q CB 1.438 30.180 28.738 0.007 0.000 1.246 81 Q HN 0.476 nan 8.270 nan 0.000 0.462 82 I N 4.638 125.202 120.570 -0.009 0.000 2.301 82 I HA 0.372 4.542 4.170 -0.000 0.000 0.292 82 I C -0.064 176.044 176.117 -0.015 0.000 1.046 82 I CA -0.173 61.120 61.300 -0.012 0.000 1.282 82 I CB 0.220 38.209 38.000 -0.018 0.000 1.409 82 I HN 0.559 nan 8.210 nan 0.000 0.484 83 I N 8.353 128.913 120.570 -0.016 0.000 2.447 83 I HA 0.351 4.520 4.170 -0.000 0.000 0.287 83 I C -2.456 173.640 176.117 -0.035 0.000 1.023 83 I CA -1.887 59.398 61.300 -0.026 0.000 1.083 83 I CB 2.569 40.553 38.000 -0.027 0.000 1.245 83 I HN 0.223 nan 8.210 nan 0.000 0.434 84 P HA 0.179 nan 4.420 nan 0.000 0.274 84 P C -0.708 176.555 177.300 -0.062 0.000 1.231 84 P CA -0.350 62.722 63.100 -0.047 0.000 0.790 84 P CB 0.872 32.547 31.700 -0.042 0.000 0.951 85 V N 2.807 122.682 119.914 -0.064 0.000 2.465 85 V HA 0.086 4.206 4.120 -0.000 0.000 0.279 85 V C 1.219 177.267 176.094 -0.077 0.000 1.045 85 V CA 0.109 62.361 62.300 -0.080 0.000 0.938 85 V CB 1.472 33.252 31.823 -0.072 0.000 0.986 85 V HN 0.396 nan 8.190 nan 0.000 0.467 86 V N 3.641 123.498 119.914 -0.096 0.000 3.263 86 V HA 0.366 4.486 4.120 -0.000 0.000 0.248 86 V C 0.890 176.941 176.094 -0.071 0.000 1.145 86 V CA 1.573 63.824 62.300 -0.081 0.000 1.107 86 V CB 0.256 32.025 31.823 -0.090 0.000 0.797 86 V HN 0.899 nan 8.190 nan 0.000 0.467 87 K N 0.589 120.937 120.400 -0.086 0.000 2.541 87 K HA 0.683 5.003 4.320 -0.000 0.000 0.250 87 K C -1.009 175.573 176.600 -0.030 0.000 0.950 87 K CA -0.392 55.864 56.287 -0.052 0.000 0.805 87 K CB 1.127 33.597 32.500 -0.051 0.000 1.166 87 K HN 0.328 nan 8.250 nan 0.000 0.430 88 I N 3.008 123.573 120.570 -0.008 0.000 2.304 88 I HA 0.438 4.608 4.170 -0.000 0.000 0.291 88 I C -0.326 175.817 176.117 0.044 0.000 1.018 88 I CA -0.819 60.485 61.300 0.007 0.000 1.260 88 I CB 1.084 39.079 38.000 -0.010 0.000 1.390 88 I HN 0.582 nan 8.210 nan 0.000 0.475 89 I N 8.932 129.553 120.570 0.084 0.000 2.595 89 I HA 0.294 4.464 4.170 -0.000 0.000 0.275 89 I C -2.310 173.939 176.117 0.220 0.000 1.092 89 I CA -1.700 59.688 61.300 0.147 0.000 1.145 89 I CB 0.986 39.078 38.000 0.153 0.000 1.276 89 I HN 0.303 nan 8.210 nan 0.000 0.497 90 P HA 0.047 nan 4.420 nan 0.000 0.276 90 P C -0.487 176.857 177.300 0.073 0.000 1.244 90 P CA -0.178 62.953 63.100 0.051 0.000 0.801 90 P CB 0.813 32.487 31.700 -0.043 0.000 1.006 91 H N 4.159 123.063 119.070 -0.277 0.000 2.964 91 H HA 0.027 4.583 4.556 -0.000 0.000 0.328 91 H C -1.119 174.093 175.328 -0.194 0.000 1.030 91 H CA -1.027 54.656 56.048 -0.608 0.000 1.445 91 H CB 0.624 29.842 29.762 -0.906 0.000 1.449 91 H HN 0.269 nan 8.280 nan 0.000 0.581 92 P HA -0.121 nan 4.420 nan 0.000 0.221 92 P C 0.653 178.049 177.300 0.160 0.000 1.145 92 P CA 1.334 64.448 63.100 0.023 0.000 0.795 92 P CB 0.158 31.842 31.700 -0.027 0.000 0.775 93 A N -1.647 121.411 122.820 0.396 0.000 2.307 93 A HA 0.037 4.357 4.320 -0.000 0.000 0.218 93 A C 0.607 178.259 177.584 0.112 0.000 1.228 93 A CA -0.537 51.623 52.037 0.205 0.000 0.857 93 A CB -1.218 17.873 19.000 0.152 0.000 0.897 93 A HN 0.116 nan 8.150 nan 0.000 0.495 94 Y N 1.677 121.992 120.300 0.025 0.000 2.717 94 Y HA 0.070 4.620 4.550 0.000 0.000 0.330 94 Y C 0.283 176.174 175.900 -0.015 0.000 1.217 94 Y CA 0.044 58.125 58.100 -0.032 0.000 1.506 94 Y CB 0.022 38.465 38.460 -0.027 0.000 1.268 94 Y HN 0.363 nan 8.280 nan 0.000 0.561 95 N N 4.113 122.391 118.700 -0.704 0.000 2.682 95 N HA 0.110 4.850 4.740 -0.000 0.000 0.252 95 N C 0.483 175.479 175.510 -0.857 0.000 1.081 95 N CA 0.267 52.940 53.050 -0.627 0.000 0.844 95 N CB 0.719 39.039 38.487 -0.279 0.000 1.167 95 N HN 0.813 nan 8.380 nan 0.000 0.523 96 S N 2.103 117.170 115.700 -1.056 0.000 2.402 96 S HA -0.257 4.213 4.470 -0.000 0.000 0.233 96 S C 2.197 176.656 174.600 -0.235 0.000 1.030 96 S CA 1.662 59.539 58.200 -0.537 0.000 1.003 96 S CB -0.301 62.798 63.200 -0.168 0.000 0.813 96 S HN 0.622 nan 8.310 nan 0.000 0.477 97 K N 1.334 121.611 120.400 -0.205 0.000 2.057 97 K HA -0.029 4.291 4.320 -0.000 0.000 0.206 97 K C 2.384 178.949 176.600 -0.059 0.000 1.050 97 K CA 1.899 58.124 56.287 -0.102 0.000 0.935 97 K CB -1.854 30.597 32.500 -0.080 0.000 0.715 97 K HN 0.865 nan 8.250 nan 0.000 0.439 98 T N -2.261 112.238 114.554 -0.092 0.000 3.060 98 T HA 0.283 4.633 4.350 -0.000 0.000 0.249 98 T C 0.853 175.479 174.700 -0.124 0.000 1.079 98 T CA 0.384 62.481 62.100 -0.005 0.000 1.013 98 T CB -0.709 68.135 68.868 -0.039 0.000 0.975 98 T HN 0.731 nan 8.240 nan 0.000 0.518 99 I N 2.034 122.486 120.570 -0.197 0.000 6.100 99 I HA -0.230 3.940 4.170 -0.000 0.000 0.126 99 I C 0.267 176.366 176.117 -0.031 0.000 1.820 99 I CA 0.332 61.535 61.300 -0.161 0.000 2.045 99 I CB -2.770 34.939 38.000 -0.486 0.000 3.435 99 I HN 0.592 nan 8.210 nan 0.000 0.171 100 S N 0.631 116.312 115.700 -0.031 0.000 2.617 100 S HA 0.570 5.040 4.470 -0.000 0.000 0.283 100 S C 0.884 175.538 174.600 0.091 0.000 1.189 100 S CA -0.348 57.875 58.200 0.038 0.000 1.036 100 S CB 1.997 65.187 63.200 -0.017 0.000 1.014 100 S HN 0.398 nan 8.310 nan 0.000 0.522 101 N N 0.496 119.253 118.700 0.095 0.000 2.725 101 N HA -0.164 4.576 4.740 -0.000 0.000 0.251 101 N C -1.058 174.434 175.510 -0.030 0.000 1.031 101 N CA 0.935 53.974 53.050 -0.018 0.000 0.720 101 N CB -1.307 37.095 38.487 -0.142 0.000 0.930 101 N HN 0.848 nan 8.380 nan 0.000 0.543 102 D N 1.166 121.605 120.400 0.065 0.000 2.608 102 D HA 0.379 5.019 4.640 -0.000 0.000 0.224 102 D C 0.043 176.261 176.300 -0.136 0.000 1.123 102 D CA 0.013 54.048 54.000 0.059 0.000 1.030 102 D CB -0.228 40.718 40.800 0.243 0.000 1.093 102 D HN 0.511 nan 8.370 nan 0.000 0.497 103 I N 1.431 121.814 120.570 -0.312 0.000 2.722 103 I HA 0.506 4.676 4.170 -0.000 0.000 0.295 103 I C -1.704 174.276 176.117 -0.228 0.000 1.161 103 I CA -0.911 60.205 61.300 -0.307 0.000 1.032 103 I CB 1.686 39.343 38.000 -0.571 0.000 1.244 103 I HN 0.112 nan 8.210 nan 0.000 0.421 104 M N 7.434 126.987 119.600 -0.078 0.000 2.465 104 M HA 0.520 5.000 4.480 -0.000 0.000 0.284 104 M C -2.316 174.041 176.300 0.096 0.000 1.212 104 M CA -0.558 54.764 55.300 0.037 0.000 0.910 104 M CB 2.197 34.742 32.600 -0.091 0.000 1.725 104 M HN 0.556 nan 8.290 nan 0.000 0.477 105 L N 4.347 125.682 121.223 0.186 0.000 2.334 105 L HA 0.664 5.004 4.340 -0.000 0.000 0.276 105 L C -1.370 175.596 176.870 0.160 0.000 1.014 105 L CA -0.798 54.130 54.840 0.147 0.000 0.815 105 L CB 2.029 44.128 42.059 0.067 0.000 1.268 105 L HN 0.664 nan 8.230 nan 0.000 0.428 106 L N 3.106 124.427 121.223 0.162 0.000 2.372 106 L HA 0.429 4.769 4.340 -0.000 0.000 0.274 106 L C -0.556 176.223 176.870 -0.152 0.000 0.988 106 L CA -0.765 54.088 54.840 0.021 0.000 0.833 106 L CB 1.876 43.917 42.059 -0.031 0.000 1.236 106 L HN 0.394 nan 8.230 nan 0.000 0.410 107 K N 4.157 124.356 120.400 -0.335 0.000 2.276 107 K HA 0.463 4.782 4.320 -0.000 0.000 0.285 107 K C -0.709 175.658 176.600 -0.387 0.000 1.062 107 K CA -0.138 55.714 56.287 -0.725 0.000 0.918 107 K CB 0.530 32.678 32.500 -0.587 0.000 1.055 107 K HN 0.467 nan 8.250 nan 0.000 0.477 108 L N 4.823 125.829 121.223 -0.362 0.000 2.397 108 L HA 0.175 4.515 4.340 -0.000 0.000 0.271 108 L C 1.536 178.305 176.870 -0.169 0.000 1.148 108 L CA -0.204 54.517 54.840 -0.199 0.000 0.825 108 L CB 0.757 42.730 42.059 -0.144 0.000 1.117 108 L HN 0.787 nan 8.230 nan 0.000 0.456 109 K N 1.218 121.549 120.400 -0.115 0.000 2.360 109 K HA -0.097 4.223 4.320 -0.000 0.000 0.201 109 K C 0.173 176.727 176.600 -0.078 0.000 1.046 109 K CA 0.911 57.144 56.287 -0.090 0.000 0.945 109 K CB 0.240 32.700 32.500 -0.066 0.000 0.750 109 K HN 0.733 nan 8.250 nan 0.000 0.464 110 S N -0.592 115.062 115.700 -0.076 0.000 2.535 110 S HA 0.293 4.763 4.470 -0.000 0.000 0.272 110 S C -1.337 173.230 174.600 -0.054 0.000 1.149 110 S CA -1.268 56.897 58.200 -0.058 0.000 0.888 110 S CB 1.360 64.535 63.200 -0.041 0.000 1.110 110 S HN 0.103 nan 8.310 nan 0.000 0.463 111 K N 1.625 121.999 120.400 -0.044 0.000 2.524 111 K HA 0.359 4.679 4.320 -0.000 0.000 0.279 111 K C 0.535 177.125 176.600 -0.016 0.000 0.993 111 K CA 0.520 56.789 56.287 -0.029 0.000 1.030 111 K CB 0.258 32.749 32.500 -0.015 0.000 0.891 111 K HN 0.812 nan 8.250 nan 0.000 0.488 112 A N 2.423 125.240 122.820 -0.005 0.000 2.401 112 A HA 0.381 4.701 4.320 -0.000 0.000 0.259 112 A C 0.163 177.753 177.584 0.011 0.000 1.103 112 A CA -0.532 51.509 52.037 0.006 0.000 0.789 112 A CB 0.263 19.276 19.000 0.022 0.000 1.035 112 A HN 0.705 nan 8.150 nan 0.000 0.491 113 K N 1.221 121.625 120.400 0.007 0.000 2.339 113 K HA 0.590 4.910 4.320 -0.000 0.000 0.286 113 K C 0.507 177.114 176.600 0.011 0.000 1.050 113 K CA 0.236 56.526 56.287 0.006 0.000 0.956 113 K CB -0.265 32.234 32.500 -0.001 0.000 0.990 113 K HN 1.602 nan 8.250 nan 0.000 0.475 114 R N 1.386 121.895 120.500 0.015 0.000 2.537 114 R HA 0.586 4.926 4.340 -0.000 0.000 0.280 114 R C 0.731 177.036 176.300 0.008 0.000 1.058 114 R CA 0.315 56.427 56.100 0.020 0.000 1.057 114 R CB -0.503 29.813 30.300 0.025 0.000 0.973 114 R HN 1.808 nan 8.270 nan 0.000 0.438 115 S N -1.149 114.553 115.700 0.003 0.000 2.790 115 S HA 0.399 4.869 4.470 -0.000 0.000 0.292 115 S C 1.084 175.672 174.600 -0.020 0.000 1.197 115 S CA 0.166 58.356 58.200 -0.016 0.000 0.851 115 S CB 1.002 64.180 63.200 -0.035 0.000 1.217 115 S HN 1.291 nan 8.310 nan 0.000 0.526 116 S N -0.139 115.535 115.700 -0.043 0.000 2.481 116 S HA 0.196 4.666 4.470 -0.000 0.000 0.231 116 S C 1.428 175.990 174.600 -0.063 0.000 0.996 116 S CA 0.563 58.738 58.200 -0.041 0.000 0.942 116 S CB -0.592 62.580 63.200 -0.047 0.000 0.768 116 S HN 1.303 nan 8.310 nan 0.000 0.520 117 A N 0.362 123.112 122.820 -0.117 0.000 2.343 117 A HA 0.628 4.948 4.320 -0.000 0.000 0.223 117 A C 0.355 177.935 177.584 -0.007 0.000 1.214 117 A CA -0.102 51.853 52.037 -0.138 0.000 0.900 117 A CB 0.541 19.296 19.000 -0.408 0.000 0.942 117 A HN 0.380 nan 8.150 nan 0.000 0.507 118 V N 0.666 120.585 119.914 0.008 0.000 2.419 118 V HA 0.689 4.809 4.120 -0.000 0.000 0.287 118 V C -0.248 175.888 176.094 0.070 0.000 1.017 118 V CA 0.090 62.421 62.300 0.053 0.000 0.844 118 V CB 0.961 32.811 31.823 0.044 0.000 1.011 118 V HN 0.428 nan 8.190 nan 0.000 0.429 119 K N 5.092 125.559 120.400 0.111 0.000 2.543 119 K HA 0.872 5.192 4.320 -0.000 0.000 0.255 119 K C -3.352 173.372 176.600 0.205 0.000 0.934 119 K CA -1.707 54.658 56.287 0.130 0.000 0.810 119 K CB 1.990 34.557 32.500 0.112 0.000 1.315 119 K HN 0.410 nan 8.250 nan 0.000 0.433 120 P HA 0.244 nan 4.420 nan 0.000 0.269 120 P C -0.669 176.758 177.300 0.212 0.000 1.217 120 P CA -0.483 62.736 63.100 0.198 0.000 0.783 120 P CB 0.528 32.309 31.700 0.135 0.000 0.898 121 L N 2.622 123.954 121.223 0.183 0.000 2.317 121 L HA 0.367 4.707 4.340 -0.000 0.000 0.281 121 L C -0.256 176.639 176.870 0.043 0.000 1.024 121 L CA -0.329 54.523 54.840 0.021 0.000 0.810 121 L CB 0.565 42.430 42.059 -0.322 0.000 1.240 121 L HN 0.281 nan 8.230 nan 0.000 0.427 122 N N 4.291 122.998 118.700 0.012 0.000 2.518 122 N HA 0.340 5.080 4.740 -0.000 0.000 0.266 122 N C -0.883 174.644 175.510 0.029 0.000 1.196 122 N CA -0.463 52.604 53.050 0.029 0.000 0.947 122 N CB 0.721 39.221 38.487 0.021 0.000 1.098 122 N HN 0.507 nan 8.380 nan 0.000 0.450 123 L N 2.702 123.958 121.223 0.055 0.000 2.399 123 L HA 0.473 4.813 4.340 -0.000 0.000 0.265 123 L C -1.674 175.225 176.870 0.049 0.000 1.089 123 L CA -1.849 53.034 54.840 0.072 0.000 0.802 123 L CB 0.714 42.830 42.059 0.094 0.000 1.180 123 L HN 0.382 nan 8.230 nan 0.000 0.454 124 P HA 0.152 nan 4.420 nan 0.000 0.273 124 P C -0.928 176.395 177.300 0.039 0.000 1.250 124 P CA -0.356 62.767 63.100 0.037 0.000 0.793 124 P CB 0.735 32.458 31.700 0.039 0.000 1.011 125 R N -0.778 119.740 120.500 0.030 0.000 2.546 125 R HA 0.546 4.886 4.340 -0.000 0.000 0.266 125 R C 0.756 177.072 176.300 0.027 0.000 1.086 125 R CA -0.628 55.487 56.100 0.027 0.000 1.160 125 R CB 0.109 30.421 30.300 0.020 0.000 1.138 125 R HN 0.500 nan 8.270 nan 0.000 0.567 126 R N 0.650 121.164 120.500 0.024 0.000 2.640 126 R HA 0.153 4.493 4.340 -0.000 0.000 0.270 126 R C 0.978 177.287 176.300 0.015 0.000 1.024 126 R CA 0.819 56.931 56.100 0.021 0.000 1.085 126 R CB -1.743 28.567 30.300 0.018 0.000 0.963 126 R HN 1.025 nan 8.270 nan 0.000 0.426 127 N N -0.919 117.788 118.700 0.011 0.000 2.800 127 N HA -0.150 4.590 4.740 -0.000 0.000 0.250 127 N C 0.350 175.865 175.510 0.009 0.000 1.078 127 N CA 1.139 54.194 53.050 0.007 0.000 0.804 127 N CB -2.227 36.263 38.487 0.005 0.000 1.135 127 N HN 1.132 nan 8.380 nan 0.000 0.565 128 V N -0.325 119.597 119.914 0.014 0.000 2.583 128 V HA 0.713 4.833 4.120 -0.000 0.000 0.287 128 V C 0.731 176.833 176.094 0.013 0.000 1.051 128 V CA 0.418 62.726 62.300 0.013 0.000 1.010 128 V CB 1.016 32.849 31.823 0.017 0.000 0.988 128 V HN 1.043 nan 8.190 nan 0.000 0.478 129 K N 2.948 123.354 120.400 0.010 0.000 2.328 129 K HA 0.808 5.128 4.320 -0.000 0.000 0.246 129 K C -0.706 175.898 176.600 0.006 0.000 0.955 129 K CA -0.298 55.995 56.287 0.010 0.000 0.817 129 K CB 2.061 34.566 32.500 0.009 0.000 1.208 129 K HN 1.130 nan 8.250 nan 0.000 0.432 130 V N 0.375 120.294 119.914 0.008 0.000 2.257 130 V HA 0.449 4.569 4.120 -0.000 0.000 0.269 130 V C 0.096 176.190 176.094 -0.001 0.000 1.040 130 V CA -1.024 61.273 62.300 -0.005 0.000 0.813 130 V CB -0.376 31.439 31.823 -0.013 0.000 1.065 130 V HN 0.854 nan 8.190 nan 0.000 0.457 131 K N 3.406 123.803 120.400 -0.005 0.000 2.202 131 K HA 0.586 4.906 4.320 -0.000 0.000 0.264 131 K C -2.766 173.826 176.600 -0.014 0.000 1.010 131 K CA -1.791 54.495 56.287 -0.003 0.000 0.940 131 K CB 0.289 32.788 32.500 -0.003 0.000 0.983 131 K HN 0.319 nan 8.250 nan 0.000 0.475 132 P HA -0.070 nan 4.420 nan 0.000 0.264 132 P C 0.574 177.857 177.300 -0.029 0.000 1.183 132 P CA 1.340 64.427 63.100 -0.021 0.000 0.763 132 P CB 0.529 32.220 31.700 -0.015 0.000 0.807 133 G N 1.781 110.556 108.800 -0.041 0.000 2.232 133 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.226 133 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.226 133 G C 0.072 174.939 174.900 -0.055 0.000 0.996 133 G CA -0.341 44.732 45.100 -0.044 0.000 0.626 133 G HN 0.495 nan 8.290 nan 0.000 0.509 134 D N 0.316 120.680 120.400 -0.060 0.000 2.368 134 D HA 0.454 5.094 4.640 -0.000 0.000 0.240 134 D C 0.465 176.695 176.300 -0.115 0.000 1.169 134 D CA 0.200 54.157 54.000 -0.072 0.000 0.906 134 D CB 1.716 42.478 40.800 -0.064 0.000 1.187 134 D HN 0.183 nan 8.370 nan 0.000 0.435 135 V N 1.798 121.631 119.914 -0.134 0.000 2.398 135 V HA 0.344 4.464 4.120 -0.000 0.000 0.286 135 V C 0.163 176.056 176.094 -0.336 0.000 1.026 135 V CA -0.465 61.693 62.300 -0.237 0.000 0.868 135 V CB 1.305 33.007 31.823 -0.203 0.000 0.982 135 V HN 0.704 nan 8.190 nan 0.000 0.443 136 c N 3.827 122.135 118.600 -0.487 0.000 3.108 136 c HA 0.849 5.419 4.570 -0.000 0.000 0.321 136 c C -1.092 172.539 174.090 -0.766 0.000 1.357 136 c CA -1.125 54.921 56.329 -0.472 0.000 1.562 136 c CB 1.989 44.324 42.510 -0.291 0.000 2.003 136 c HN 0.760 nan 8.230 nan 0.000 0.460 137 Y N -0.375 119.869 120.300 -0.093 0.000 2.581 137 Y HA 0.716 5.266 4.550 -0.000 0.000 0.345 137 Y C -0.042 175.815 175.900 -0.073 0.000 1.036 137 Y CA -0.942 57.119 58.100 -0.064 0.000 1.042 137 Y CB 1.315 39.759 38.460 -0.027 0.000 1.289 137 Y HN 0.559 nan 8.280 nan 0.000 0.471 138 V N -1.032 118.945 119.914 0.105 0.000 2.962 138 V HA 1.061 5.181 4.120 -0.000 0.000 0.313 138 V C -0.774 175.354 176.094 0.056 0.000 1.099 138 V CA -1.199 61.149 62.300 0.079 0.000 0.971 138 V CB 1.461 33.352 31.823 0.113 0.000 1.028 138 V HN 1.067 nan 8.190 nan 0.000 0.430 139 A N 0.878 123.721 122.820 0.038 0.000 2.498 139 A HA 1.107 5.427 4.320 -0.000 0.000 0.298 139 A C -0.059 177.480 177.584 -0.076 0.000 1.075 139 A CA -0.202 51.797 52.037 -0.064 0.000 0.714 139 A CB 1.846 20.790 19.000 -0.092 0.000 1.299 139 A HN 2.534 nan 8.150 nan 0.000 0.407 140 G N -1.062 107.599 108.800 -0.231 0.000 2.338 140 G HA2 0.404 4.364 3.960 -0.000 0.000 0.295 140 G HA3 0.404 4.364 3.960 -0.000 0.000 0.295 140 G C -0.783 173.978 174.900 -0.232 0.000 1.461 140 G CA -0.542 44.469 45.100 -0.148 0.000 0.817 140 G HN 0.737 nan 8.290 nan 0.000 0.556 141 W N 1.152 122.558 121.300 0.176 0.000 3.239 141 W HA 0.340 5.000 4.660 -0.000 0.000 0.368 141 W C 1.231 177.905 176.519 0.259 0.000 1.154 141 W CA -0.035 57.424 57.345 0.190 0.000 1.860 141 W CB 0.772 30.389 29.460 0.261 0.000 1.094 141 W HN 0.832 nan 8.180 nan 0.000 0.643 142 G N 1.648 110.669 108.800 0.369 0.000 2.647 142 G HA2 0.031 3.991 3.960 -0.000 0.000 0.271 142 G HA3 0.031 3.991 3.960 -0.000 0.000 0.271 142 G C 0.259 175.248 174.900 0.149 0.000 1.300 142 G CA -0.455 44.828 45.100 0.305 0.000 0.997 142 G HN -0.059 nan 8.290 nan 0.000 0.533 143 K N -0.790 119.563 120.400 -0.078 0.000 2.380 143 K HA 0.095 4.415 4.320 -0.000 0.000 0.267 143 K C 1.125 177.767 176.600 0.071 0.000 0.990 143 K CA -0.138 56.073 56.287 -0.127 0.000 0.946 143 K CB 0.926 33.316 32.500 -0.183 0.000 0.937 143 K HN 0.263 nan 8.250 nan 0.000 0.491 144 L N 0.782 122.030 121.223 0.041 0.000 2.509 144 L HA 0.141 4.481 4.340 -0.000 0.000 0.222 144 L C 1.024 177.916 176.870 0.036 0.000 1.123 144 L CA -0.015 54.852 54.840 0.046 0.000 0.856 144 L CB 0.161 42.240 42.059 0.033 0.000 0.985 144 L HN 0.802 nan 8.230 nan 0.000 0.456 145 G N -2.023 106.810 108.800 0.055 0.000 2.559 145 G HA2 0.308 4.268 3.960 -0.000 0.000 0.291 145 G HA3 0.308 4.268 3.960 -0.000 0.000 0.291 145 G C -2.584 172.333 174.900 0.027 0.000 1.424 145 G CA -0.569 44.528 45.100 -0.006 0.000 0.786 145 G HN -0.364 nan 8.290 nan 0.000 0.485 146 P HA -0.110 nan 4.420 nan 0.000 0.218 146 P C 1.390 178.773 177.300 0.138 0.000 1.154 146 P CA 1.761 64.834 63.100 -0.045 0.000 0.872 146 P CB 0.167 31.807 31.700 -0.100 0.000 0.790 147 M N -2.463 117.177 119.600 0.067 0.000 2.416 147 M HA 0.297 4.777 4.480 -0.000 0.000 0.337 147 M C 0.961 177.283 176.300 0.036 0.000 1.074 147 M CA -0.189 55.145 55.300 0.057 0.000 0.968 147 M CB -0.198 32.422 32.600 0.033 0.000 1.472 147 M HN -0.217 nan 8.290 nan 0.000 0.539 148 G N 1.334 110.156 108.800 0.037 0.000 2.653 148 G HA2 0.438 4.398 3.960 -0.000 0.000 0.265 148 G HA3 0.438 4.398 3.960 -0.000 0.000 0.265 148 G C 0.098 174.979 174.900 -0.033 0.000 1.237 148 G CA -0.013 45.094 45.100 0.012 0.000 0.946 148 G HN 0.421 nan 8.290 nan 0.000 0.522 152 S N 0.589 116.463 115.700 0.290 0.000 2.525 152 S HA 0.291 4.761 4.470 -0.000 0.000 0.278 152 S C 0.083 174.842 174.600 0.264 0.000 1.234 152 S CA -0.489 57.834 58.200 0.205 0.000 1.058 152 S CB 0.720 63.996 63.200 0.127 0.000 0.983 152 S HN 0.657 nan 8.310 nan 0.000 0.495 153 D N 1.978 122.476 120.400 0.164 0.000 2.213 153 D HA 0.063 4.703 4.640 -0.000 0.000 0.205 153 D C 0.918 177.318 176.300 0.166 0.000 0.961 153 D CA 0.985 55.058 54.000 0.122 0.000 0.853 153 D CB -0.095 40.732 40.800 0.045 0.000 0.967 153 D HN 0.721 nan 8.370 nan 0.000 0.496 154 T N -0.817 113.775 114.554 0.063 0.000 2.902 154 T HA 0.422 4.772 4.350 -0.000 0.000 0.283 154 T C 0.123 174.628 174.700 -0.325 0.000 1.009 154 T CA -1.042 60.940 62.100 -0.197 0.000 1.051 154 T CB 1.981 70.683 68.868 -0.277 0.000 0.999 154 T HN -0.146 nan 8.240 nan 0.000 0.474 155 L N 2.563 123.401 121.223 -0.642 0.000 2.540 155 L HA 0.225 4.565 4.340 -0.000 0.000 0.276 155 L C -0.037 176.557 176.870 -0.460 0.000 1.212 155 L CA 0.815 55.120 54.840 -0.891 0.000 0.893 155 L CB -0.117 41.545 42.059 -0.661 0.000 1.138 155 L HN 0.641 nan 8.230 nan 0.000 0.491 156 Q N 4.812 124.356 119.800 -0.426 0.000 2.345 156 Q HA 0.479 4.819 4.340 -0.000 0.000 0.268 156 Q C -0.985 174.855 176.000 -0.267 0.000 1.054 156 Q CA -0.564 55.081 55.803 -0.263 0.000 0.835 156 Q CB 2.294 30.935 28.738 -0.162 0.000 1.339 156 Q HN 0.784 nan 8.270 nan 0.000 0.447 157 E N -0.423 119.584 120.200 -0.322 0.000 2.343 157 E HA 0.792 5.142 4.350 -0.000 0.000 0.270 157 E C -1.306 175.139 176.600 -0.257 0.000 0.895 157 E CA -0.973 55.274 56.400 -0.254 0.000 0.767 157 E CB 2.456 32.013 29.700 -0.238 0.000 1.248 157 E HN 0.207 nan 8.360 nan 0.000 0.440 158 V N 0.606 120.493 119.914 -0.046 0.000 3.120 158 V HA 0.299 4.419 4.120 -0.000 0.000 0.303 158 V C -1.508 174.648 176.094 0.105 0.000 1.238 158 V CA -0.646 61.678 62.300 0.039 0.000 1.008 158 V CB 2.092 33.927 31.823 0.020 0.000 1.064 158 V HN 0.894 nan 8.190 nan 0.000 0.434 159 E N 4.011 124.270 120.200 0.097 0.000 2.283 159 E HA 0.634 4.984 4.350 -0.000 0.000 0.278 159 E C -1.552 174.966 176.600 -0.137 0.000 1.027 159 E CA -0.459 55.889 56.400 -0.087 0.000 0.843 159 E CB 1.249 30.907 29.700 -0.069 0.000 1.062 159 E HN 0.603 nan 8.360 nan 0.000 0.401 160 L N 2.932 124.011 121.223 -0.240 0.000 2.401 160 L HA 0.406 4.746 4.340 -0.000 0.000 0.266 160 L C -0.556 176.180 176.870 -0.224 0.000 0.991 160 L CA -0.903 53.828 54.840 -0.182 0.000 0.818 160 L CB 2.422 44.376 42.059 -0.174 0.000 1.321 160 L HN 0.523 nan 8.230 nan 0.000 0.413 161 T N 1.584 116.044 114.554 -0.157 0.000 2.795 161 T HA 0.380 4.730 4.350 -0.000 0.000 0.282 161 T C 0.066 174.693 174.700 -0.122 0.000 0.980 161 T CA -0.461 61.554 62.100 -0.142 0.000 1.012 161 T CB 1.781 70.588 68.868 -0.101 0.000 0.936 161 T HN 0.177 nan 8.240 nan 0.000 0.457 162 V N 4.711 124.552 119.914 -0.123 0.000 2.655 162 V HA 0.126 4.246 4.120 -0.000 0.000 0.300 162 V C 0.441 176.496 176.094 -0.064 0.000 1.044 162 V CA -0.180 62.064 62.300 -0.095 0.000 1.095 162 V CB 0.617 32.390 31.823 -0.083 0.000 0.952 162 V HN 0.753 nan 8.190 nan 0.000 0.485 163 Q N 1.897 121.664 119.800 -0.055 0.000 2.252 163 Q HA 0.465 4.805 4.340 -0.000 0.000 0.256 163 Q C -0.335 175.637 176.000 -0.048 0.000 1.020 163 Q CA -1.015 54.755 55.803 -0.056 0.000 0.913 163 Q CB 1.208 29.902 28.738 -0.072 0.000 1.286 163 Q HN 0.752 nan 8.270 nan 0.000 0.480 164 E N 0.921 121.092 120.200 -0.049 0.000 2.384 164 E HA -0.031 4.319 4.350 -0.000 0.000 0.266 164 E C 0.209 176.773 176.600 -0.060 0.000 1.012 164 E CA 0.175 56.554 56.400 -0.034 0.000 0.901 164 E CB 0.467 30.150 29.700 -0.029 0.000 0.967 164 E HN 0.302 nan 8.360 nan 0.000 0.435 165 D N 2.793 123.192 120.400 -0.001 0.000 2.228 165 D HA -0.211 4.428 4.640 -0.000 0.000 0.203 165 D C 1.352 177.600 176.300 -0.087 0.000 0.988 165 D CA 0.789 54.799 54.000 0.017 0.000 0.864 165 D CB 0.197 41.144 40.800 0.246 0.000 0.928 165 D HN 0.506 nan 8.370 nan 0.000 0.469 166 Q N 1.106 120.883 119.800 -0.038 0.000 2.124 166 Q HA -0.179 4.160 4.340 -0.000 0.000 0.202 166 Q C 1.731 177.675 176.000 -0.093 0.000 0.977 166 Q CA 1.076 56.857 55.803 -0.036 0.000 0.850 166 Q CB 0.112 28.842 28.738 -0.013 0.000 0.901 166 Q HN 0.127 nan 8.270 nan 0.000 0.429 167 K N 0.105 120.430 120.400 -0.125 0.000 2.044 167 K HA -0.152 4.168 4.320 -0.000 0.000 0.210 167 K C 2.282 178.763 176.600 -0.198 0.000 1.049 167 K CA 1.489 57.694 56.287 -0.135 0.000 0.927 167 K CB -0.828 31.596 32.500 -0.128 0.000 0.713 167 K HN 0.313 nan 8.250 nan 0.000 0.443 168 c N 1.104 119.468 118.600 -0.394 0.000 2.475 168 c HA 0.000 4.570 4.570 -0.000 0.000 0.279 168 c C 2.511 176.429 174.090 -0.286 0.000 1.322 168 c CA 0.187 56.195 56.329 -0.534 0.000 1.734 168 c CB -0.589 41.103 42.510 -1.363 0.000 2.005 168 c HN 0.525 nan 8.230 nan 0.000 0.495 169 E N 1.282 121.365 120.200 -0.196 0.000 2.171 169 E HA -0.191 4.159 4.350 -0.000 0.000 0.197 169 E C 1.742 178.387 176.600 0.075 0.000 0.997 169 E CA 1.762 58.221 56.400 0.099 0.000 0.810 169 E CB -0.255 29.525 29.700 0.133 0.000 0.738 169 E HN 0.767 nan 8.360 nan 0.000 0.467 170 S N 0.596 116.304 115.700 0.014 0.000 2.685 170 S HA 0.097 4.567 4.470 -0.000 0.000 0.240 170 S C 0.775 175.393 174.600 0.031 0.000 0.967 170 S CA -0.423 57.792 58.200 0.025 0.000 1.009 170 S CB -0.141 63.062 63.200 0.004 0.000 0.776 170 S HN 0.059 nan 8.310 nan 0.000 0.467 171 L N 1.283 122.566 121.223 0.101 0.000 7.011 171 L HA -0.148 4.192 4.340 -0.000 0.000 0.603 171 L C 1.354 178.423 176.870 0.333 0.000 1.475 171 L CA 0.997 55.975 54.840 0.230 0.000 0.576 171 L CB -2.705 39.526 42.059 0.286 0.000 1.630 171 L HN 0.643 nan 8.230 nan 0.000 0.489 172 K N 1.300 121.834 120.400 0.223 0.000 2.392 172 K HA -0.168 4.152 4.320 -0.000 0.000 0.259 172 K C 1.181 177.861 176.600 0.133 0.000 1.141 172 K CA 1.150 57.536 56.287 0.165 0.000 1.208 172 K CB -1.194 31.374 32.500 0.113 0.000 0.786 172 K HN 0.734 nan 8.250 nan 0.000 0.498 173 N N 0.655 119.373 118.700 0.031 0.000 2.783 173 N HA -0.191 4.549 4.740 -0.000 0.000 0.247 173 N C -0.650 174.602 175.510 -0.431 0.000 1.089 173 N CA 1.304 54.247 53.050 -0.178 0.000 0.690 173 N CB -0.653 37.661 38.487 -0.288 0.000 0.991 173 N HN 0.848 nan 8.380 nan 0.000 0.552 174 Y N -1.679 118.695 120.300 0.122 0.000 2.689 174 Y HA 0.218 4.768 4.550 0.000 0.000 0.265 174 Y C 0.335 176.376 175.900 0.236 0.000 1.175 174 Y CA -0.228 57.947 58.100 0.125 0.000 1.120 174 Y CB -0.090 38.455 38.460 0.142 0.000 1.356 174 Y HN 0.149 nan 8.280 nan 0.000 0.505 175 F N 2.938 123.077 119.950 0.316 0.000 2.518 175 F HA 0.274 4.801 4.527 -0.000 0.000 0.359 175 F C 0.101 175.993 175.800 0.153 0.000 1.118 175 F CA 0.070 58.217 58.000 0.245 0.000 1.287 175 F CB 0.485 39.581 39.000 0.160 0.000 1.132 175 F HN -0.031 nan 8.300 nan 0.000 0.587 176 D N 4.782 124.745 120.400 -0.728 0.000 2.375 176 D HA 0.170 4.809 4.640 -0.000 0.000 0.259 176 D C 0.813 176.707 176.300 -0.677 0.000 1.235 176 D CA 0.081 53.801 54.000 -0.466 0.000 0.924 176 D CB 1.366 42.030 40.800 -0.227 0.000 1.143 176 D HN 0.722 nan 8.370 nan 0.000 0.529 177 K N 1.879 122.022 120.400 -0.428 0.000 2.366 177 K HA -0.140 4.180 4.320 -0.000 0.000 0.202 177 K C 1.658 178.192 176.600 -0.109 0.000 1.045 177 K CA 1.900 58.107 56.287 -0.133 0.000 0.934 177 K CB -0.470 32.098 32.500 0.115 0.000 0.746 177 K HN 0.497 nan 8.250 nan 0.000 0.470 178 A N 0.872 123.608 122.820 -0.139 0.000 1.878 178 A HA -0.026 4.294 4.320 -0.000 0.000 0.213 178 A C 2.006 179.518 177.584 -0.120 0.000 1.192 178 A CA 1.486 53.460 52.037 -0.105 0.000 0.619 178 A CB 0.047 18.987 19.000 -0.100 0.000 0.837 178 A HN 0.686 nan 8.150 nan 0.000 0.446 179 N N -0.540 118.082 118.700 -0.130 0.000 2.236 179 N HA 0.125 4.865 4.740 -0.000 0.000 0.196 179 N C -0.699 174.826 175.510 0.025 0.000 1.114 179 N CA 0.007 53.020 53.050 -0.061 0.000 0.859 179 N CB 0.562 39.045 38.487 -0.007 0.000 0.982 179 N HN 0.533 nan 8.380 nan 0.000 0.493 180 E N 0.629 120.772 120.200 -0.095 0.000 2.343 180 E HA 0.473 4.823 4.350 -0.000 0.000 0.270 180 E C -0.939 175.717 176.600 0.094 0.000 0.895 180 E CA -0.620 55.759 56.400 -0.035 0.000 0.767 180 E CB 2.661 32.226 29.700 -0.226 0.000 1.248 180 E HN -0.005 nan 8.360 nan 0.000 0.440 181 I N 0.879 121.629 120.570 0.300 0.000 2.562 181 I HA 0.338 4.508 4.170 -0.000 0.000 0.301 181 I C -0.548 175.871 176.117 0.503 0.000 1.003 181 I CA -0.995 60.518 61.300 0.354 0.000 1.127 181 I CB 1.649 39.775 38.000 0.210 0.000 1.304 181 I HN 0.463 nan 8.210 nan 0.000 0.446 182 c N 5.621 124.424 118.600 0.337 0.000 2.281 182 c HA 0.867 5.437 4.570 -0.000 0.000 0.323 182 c C 0.022 174.147 174.090 0.060 0.000 1.270 182 c CA -0.110 56.282 56.329 0.105 0.000 1.559 182 c CB -0.401 41.963 42.510 -0.242 0.000 2.239 182 c HN 0.840 nan 8.230 nan 0.000 0.488 183 A N 5.176 128.068 122.820 0.120 0.000 2.408 183 A HA 0.589 4.909 4.320 -0.000 0.000 0.295 183 A C -1.130 176.489 177.584 0.059 0.000 1.040 183 A CA -0.311 51.727 52.037 0.001 0.000 0.707 183 A CB 1.001 19.851 19.000 -0.250 0.000 1.235 183 A HN 0.834 nan 8.150 nan 0.000 0.418 184 D N 4.196 124.572 120.400 -0.040 0.000 2.280 184 D HA 0.297 4.937 4.640 -0.000 0.000 0.243 184 D C -1.345 174.932 176.300 -0.038 0.000 1.129 184 D CA -1.671 52.304 54.000 -0.041 0.000 0.848 184 D CB 1.707 42.483 40.800 -0.041 0.000 1.107 184 D HN 0.242 nan 8.370 nan 0.000 0.471 185 P HA -0.129 nan 4.420 nan 0.000 0.219 185 P C 0.517 177.795 177.300 -0.037 0.000 1.146 185 P CA 0.972 64.047 63.100 -0.041 0.000 0.808 185 P CB 0.381 32.056 31.700 -0.042 0.000 0.779 186 K N -1.085 119.295 120.400 -0.034 0.000 2.458 186 K HA 0.215 4.535 4.320 -0.000 0.000 0.194 186 K C 1.223 177.805 176.600 -0.029 0.000 1.024 186 K CA 0.091 56.360 56.287 -0.030 0.000 1.108 186 K CB 0.144 32.628 32.500 -0.026 0.000 0.846 186 K HN 0.264 nan 8.250 nan 0.000 0.518 187 I N -0.591 119.960 120.570 -0.032 0.000 4.565 187 I HA 0.310 4.480 4.170 -0.000 0.000 0.195 187 I C -0.743 175.354 176.117 -0.034 0.000 0.882 187 I CA -1.329 59.953 61.300 -0.029 0.000 1.698 187 I CB 0.869 38.853 38.000 -0.026 0.000 1.208 187 I HN -0.085 nan 8.210 nan 0.000 0.380 188 R N 0.358 120.840 120.500 -0.031 0.000 1.006 188 R HA 0.255 4.595 4.340 -0.000 0.000 0.432 188 R C -1.336 174.962 176.300 -0.003 0.000 1.343 188 R CA 0.341 56.433 56.100 -0.013 0.000 0.824 188 R CB -1.130 29.169 30.300 -0.002 0.000 2.802 188 R HN 0.949 nan 8.270 nan 0.000 0.525 189 A N 1.430 124.260 122.820 0.016 0.000 2.489 189 A HA 0.604 4.924 4.320 -0.000 0.000 0.293 189 A C -0.766 176.883 177.584 0.108 0.000 1.004 189 A CA -0.228 51.848 52.037 0.064 0.000 0.626 189 A CB 1.005 20.023 19.000 0.029 0.000 1.345 189 A HN 0.991 nan 8.150 nan 0.000 0.447 190 S N -0.074 115.740 115.700 0.189 0.000 2.617 190 S HA 0.861 5.331 4.470 -0.000 0.000 0.269 190 S C -0.338 174.425 174.600 0.271 0.000 1.292 190 S CA -0.091 58.238 58.200 0.216 0.000 1.010 190 S CB 1.185 64.546 63.200 0.269 0.000 0.944 190 S HN 1.789 nan 8.310 nan 0.000 0.536 191 F N 0.151 120.126 119.950 0.042 0.000 3.129 191 F HA 0.565 5.092 4.527 -0.000 0.000 0.326 191 F C -0.482 175.346 175.800 0.047 0.000 1.202 191 F CA -1.672 56.338 58.000 0.018 0.000 0.929 191 F CB 0.746 39.740 39.000 -0.009 0.000 1.473 191 F HN 0.642 nan 8.300 nan 0.000 0.512 192 R N 1.242 121.250 120.500 -0.820 0.000 2.485 192 R HA 0.368 4.708 4.340 -0.000 0.000 0.304 192 R C 0.767 177.023 176.300 -0.074 0.000 0.934 192 R CA 1.732 57.507 56.100 -0.541 0.000 1.102 192 R CB -0.609 29.186 30.300 -0.842 0.000 0.906 192 R HN 1.157 nan 8.270 nan 0.000 0.407 193 G N 3.179 112.045 108.800 0.111 0.000 2.234 193 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.235 193 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.235 193 G C 0.512 175.547 174.900 0.225 0.000 0.997 193 G CA 0.268 45.526 45.100 0.263 0.000 0.623 193 G HN 0.643 nan 8.290 nan 0.000 0.514 194 D N 1.193 121.703 120.400 0.184 0.000 2.346 194 D HA 0.150 4.790 4.640 -0.000 0.000 0.206 194 D C 1.743 178.154 176.300 0.185 0.000 1.001 194 D CA 0.945 55.063 54.000 0.197 0.000 0.871 194 D CB 0.040 40.950 40.800 0.183 0.000 0.943 194 D HN 0.599 nan 8.370 nan 0.000 0.518 195 S N -0.500 115.298 115.700 0.162 0.000 2.559 195 S HA 0.315 4.785 4.470 -0.000 0.000 0.282 195 S C 1.596 176.272 174.600 0.126 0.000 1.336 195 S CA 0.218 58.518 58.200 0.166 0.000 1.037 195 S CB 1.244 64.603 63.200 0.265 0.000 0.853 195 S HN 0.404 nan 8.310 nan 0.000 0.523 196 G N 1.201 110.079 108.800 0.129 0.000 2.420 196 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.221 196 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.221 196 G C 0.560 175.660 174.900 0.333 0.000 1.117 196 G CA 0.149 45.331 45.100 0.137 0.000 0.657 196 G HN 1.407 nan 8.290 nan 0.000 0.512 197 G N 2.042 111.032 108.800 0.318 0.000 2.732 197 G HA2 0.479 4.439 3.960 -0.000 0.000 0.244 197 G HA3 0.479 4.439 3.960 -0.000 0.000 0.244 197 G C -1.780 173.272 174.900 0.253 0.000 1.226 197 G CA 0.366 45.678 45.100 0.352 0.000 0.860 197 G HN 0.580 nan 8.290 nan 0.000 0.583 198 P HA 0.329 nan 4.420 nan 0.000 0.287 198 P C -1.076 176.133 177.300 -0.152 0.000 1.279 198 P CA -0.796 62.032 63.100 -0.453 0.000 0.867 198 P CB 2.086 33.042 31.700 -1.239 0.000 1.127 199 L N 3.106 124.244 121.223 -0.142 0.000 2.297 199 L HA 0.277 4.617 4.340 -0.000 0.000 0.277 199 L C -0.849 175.924 176.870 -0.162 0.000 1.040 199 L CA -0.638 54.111 54.840 -0.152 0.000 0.867 199 L CB 0.385 42.285 42.059 -0.265 0.000 1.244 199 L HN 0.010 nan 8.230 nan 0.000 0.433 200 V N 4.349 124.201 119.914 -0.103 0.000 2.427 200 V HA 0.274 4.394 4.120 -0.000 0.000 0.268 200 V C -0.086 176.018 176.094 0.016 0.000 1.046 200 V CA -0.251 62.011 62.300 -0.063 0.000 0.970 200 V CB 0.527 32.350 31.823 0.000 0.000 1.001 200 V HN 0.851 nan 8.190 nan 0.000 0.476 201 c N 5.134 123.722 118.600 -0.020 0.000 2.364 201 c HA 0.514 5.084 4.570 -0.000 0.000 0.324 201 c C 0.553 174.652 174.090 0.015 0.000 1.234 201 c CA -1.450 54.875 56.329 -0.007 0.000 1.417 201 c CB 0.718 43.195 42.510 -0.054 0.000 2.101 201 c HN 1.011 nan 8.230 nan 0.000 0.466 202 K N 1.341 121.771 120.400 0.051 0.000 3.096 202 K HA -0.251 4.069 4.320 -0.000 0.000 0.266 202 K C 0.890 177.506 176.600 0.028 0.000 1.043 202 K CA 1.008 57.320 56.287 0.041 0.000 0.758 202 K CB -1.581 30.931 32.500 0.020 0.000 1.260 202 K HN 1.301 nan 8.250 nan 0.000 0.481 203 K N -3.094 117.328 120.400 0.036 0.000 3.472 203 K HA -0.248 4.072 4.320 -0.000 0.000 0.315 203 K C 0.191 176.773 176.600 -0.029 0.000 1.320 203 K CA 2.032 58.326 56.287 0.012 0.000 0.962 203 K CB -2.776 29.735 32.500 0.019 0.000 1.251 203 K HN 0.961 nan 8.250 nan 0.000 0.443 210 A N 0.553 123.343 122.820 -0.050 0.000 2.067 210 A HA 0.560 4.880 4.320 -0.000 0.000 0.217 210 A C 1.263 178.879 177.584 0.052 0.000 1.156 210 A CA 1.596 53.638 52.037 0.007 0.000 0.683 210 A CB 0.056 19.046 19.000 -0.018 0.000 0.808 210 A HN 2.063 nan 8.150 nan 0.000 0.455 211 G N -1.657 107.164 108.800 0.034 0.000 2.708 211 G HA2 0.568 4.528 3.960 -0.000 0.000 0.289 211 G HA3 0.568 4.528 3.960 -0.000 0.000 0.289 211 G C -1.305 173.707 174.900 0.187 0.000 1.416 211 G CA -0.617 44.566 45.100 0.138 0.000 0.829 211 G HN 0.102 nan 8.290 nan 0.000 0.480 212 I N 0.472 121.229 120.570 0.312 0.000 2.498 212 I HA 0.263 4.433 4.170 -0.000 0.000 0.290 212 I C -0.101 176.238 176.117 0.370 0.000 1.032 212 I CA -1.076 60.429 61.300 0.342 0.000 1.073 212 I CB 2.420 40.610 38.000 0.316 0.000 1.251 212 I HN 0.140 nan 8.210 nan 0.000 0.426 213 V N 5.084 125.211 119.914 0.355 0.000 2.458 213 V HA -0.037 4.083 4.120 -0.000 0.000 0.287 213 V C 0.859 177.009 176.094 0.094 0.000 1.009 213 V CA 0.769 63.182 62.300 0.188 0.000 1.091 213 V CB 0.641 32.590 31.823 0.210 0.000 0.960 213 V HN 0.970 nan 8.190 nan 0.000 0.476 214 S N 4.101 119.761 115.700 -0.066 0.000 2.942 214 S HA 0.351 4.821 4.470 -0.000 0.000 0.220 214 S C -0.077 174.622 174.600 0.165 0.000 0.945 214 S CA 0.442 58.736 58.200 0.155 0.000 0.851 214 S CB 0.424 63.764 63.200 0.232 0.000 0.820 214 S HN 0.851 nan 8.310 nan 0.000 0.624 215 Y N -1.689 118.521 120.300 -0.150 0.000 2.725 215 Y HA 0.767 5.317 4.550 -0.000 0.000 0.333 215 Y C -0.299 175.526 175.900 -0.126 0.000 1.242 215 Y CA -0.605 57.413 58.100 -0.137 0.000 1.059 215 Y CB 0.628 39.000 38.460 -0.147 0.000 1.306 215 Y HN 0.429 nan 8.280 nan 0.000 0.454 216 G N -0.012 108.810 108.800 0.035 0.000 2.490 216 G HA2 0.378 4.338 3.960 -0.000 0.000 0.308 216 G HA3 0.378 4.338 3.960 -0.000 0.000 0.308 216 G C -2.077 172.869 174.900 0.077 0.000 1.286 216 G CA -1.274 43.813 45.100 -0.022 0.000 0.825 216 G HN 0.716 nan 8.290 nan 0.000 0.479 217 Q N 0.399 120.224 119.800 0.042 0.000 2.327 217 Q HA 0.120 4.460 4.340 -0.000 0.000 0.254 217 Q C 0.977 177.034 176.000 0.096 0.000 0.952 217 Q CA -0.697 55.133 55.803 0.045 0.000 0.884 217 Q CB 1.234 29.980 28.738 0.013 0.000 1.224 217 Q HN 0.574 nan 8.270 nan 0.000 0.422 218 N N 2.200 120.959 118.700 0.097 0.000 2.242 218 N HA -0.209 4.531 4.740 -0.000 0.000 0.191 218 N C 0.709 176.337 175.510 0.198 0.000 1.005 218 N CA 1.651 54.795 53.050 0.157 0.000 0.877 218 N CB 0.095 38.631 38.487 0.082 0.000 0.983 218 N HN 0.639 nan 8.380 nan 0.000 0.439 219 D N -1.645 118.783 120.400 0.046 0.000 2.328 219 D HA 0.090 4.730 4.640 -0.000 0.000 0.221 219 D C 1.136 177.238 176.300 -0.330 0.000 1.072 219 D CA 0.735 54.694 54.000 -0.068 0.000 0.850 219 D CB -0.590 40.176 40.800 -0.057 0.000 0.922 219 D HN 0.216 nan 8.370 nan 0.000 0.516 220 G N 0.709 109.229 108.800 -0.467 0.000 2.153 220 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.252 220 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.252 220 G C 0.483 175.155 174.900 -0.380 0.000 0.994 220 G CA 0.696 45.291 45.100 -0.843 0.000 0.698 220 G HN 0.748 nan 8.290 nan 0.000 0.521 225 P HA 0.539 nan 4.420 nan 0.000 0.276 225 P C -0.875 176.392 177.300 -0.055 0.000 1.261 225 P CA -0.563 62.510 63.100 -0.045 0.000 0.800 225 P CB 0.926 32.577 31.700 -0.080 0.000 1.066 226 R N -0.699 119.798 120.500 -0.006 0.000 2.912 226 R HA 0.744 5.084 4.340 -0.000 0.000 0.262 226 R C -0.697 175.496 176.300 -0.178 0.000 1.057 226 R CA -1.029 54.988 56.100 -0.138 0.000 0.981 226 R CB 1.990 32.188 30.300 -0.170 0.000 1.201 226 R HN 0.511 nan 8.270 nan 0.000 0.484 227 A N 1.490 123.991 122.820 -0.532 0.000 2.305 227 A HA 0.722 5.042 4.320 -0.000 0.000 0.322 227 A C -1.193 176.056 177.584 -0.558 0.000 1.187 227 A CA -0.359 51.441 52.037 -0.394 0.000 0.825 227 A CB 0.292 18.843 19.000 -0.748 0.000 1.164 227 A HN 0.473 nan 8.150 nan 0.000 0.498 228 F N 0.585 120.558 119.950 0.039 0.000 2.529 228 F HA 0.386 4.913 4.527 -0.000 0.000 0.320 228 F C 0.776 176.651 175.800 0.125 0.000 1.118 228 F CA -0.452 57.598 58.000 0.082 0.000 0.915 228 F CB 1.992 41.034 39.000 0.070 0.000 1.161 228 F HN 0.482 nan 8.300 nan 0.000 0.445 229 T N 2.321 117.048 114.554 0.289 0.000 2.905 229 T HA -0.046 4.304 4.350 -0.000 0.000 0.299 229 T C 0.248 175.120 174.700 0.286 0.000 1.024 229 T CA -0.061 62.197 62.100 0.263 0.000 1.151 229 T CB 0.158 69.144 68.868 0.197 0.000 0.987 229 T HN 0.454 nan 8.240 nan 0.000 0.535 230 K N 4.084 124.655 120.400 0.285 0.000 2.183 230 K HA 0.203 4.523 4.320 -0.000 0.000 0.272 230 K C 1.171 177.950 176.600 0.299 0.000 1.113 230 K CA -0.395 56.028 56.287 0.227 0.000 0.949 230 K CB -0.053 32.522 32.500 0.125 0.000 1.365 230 K HN 0.406 nan 8.250 nan 0.000 0.420 231 V N 2.535 122.617 119.914 0.281 0.000 2.278 231 V HA -0.380 3.740 4.120 -0.000 0.000 0.251 231 V C 2.301 178.557 176.094 0.270 0.000 1.062 231 V CA 2.418 64.910 62.300 0.319 0.000 1.038 231 V CB -0.757 31.211 31.823 0.241 0.000 0.646 231 V HN 0.951 nan 8.190 nan 0.000 0.447 232 S N -0.196 115.594 115.700 0.151 0.000 2.392 232 S HA -0.321 4.149 4.470 -0.000 0.000 0.232 232 S C 1.802 176.423 174.600 0.035 0.000 1.041 232 S CA 2.226 60.478 58.200 0.087 0.000 1.026 232 S CB -1.173 62.054 63.200 0.045 0.000 0.845 232 S HN 0.621 nan 8.310 nan 0.000 0.465 233 T N 0.855 115.378 114.554 -0.052 0.000 2.977 233 T HA 0.072 4.422 4.350 -0.000 0.000 0.271 233 T C 0.478 174.879 174.700 -0.499 0.000 1.105 233 T CA 1.143 63.035 62.100 -0.345 0.000 1.116 233 T CB -0.450 68.046 68.868 -0.619 0.000 0.878 233 T HN 0.618 nan 8.240 nan 0.000 0.509 234 F N -0.544 119.475 119.950 0.114 0.000 2.724 234 F HA 0.385 4.912 4.527 -0.000 0.000 0.310 234 F C 1.228 177.170 175.800 0.236 0.000 1.107 234 F CA -0.546 57.578 58.000 0.207 0.000 1.218 234 F CB -0.054 39.093 39.000 0.245 0.000 1.042 234 F HN -0.059 nan 8.300 nan 0.000 0.540 235 L N 0.102 121.484 121.223 0.266 0.000 2.051 235 L HA -0.265 4.075 4.340 -0.000 0.000 0.214 235 L C 2.329 179.290 176.870 0.152 0.000 1.076 235 L CA 1.784 56.732 54.840 0.181 0.000 0.758 235 L CB -1.340 40.783 42.059 0.107 0.000 0.890 235 L HN 0.100 nan 8.230 nan 0.000 0.433 236 S N -2.214 113.582 115.700 0.159 0.000 2.357 236 S HA -0.220 4.250 4.470 -0.000 0.000 0.221 236 S C 1.616 176.300 174.600 0.140 0.000 1.031 236 S CA 1.032 59.304 58.200 0.120 0.000 0.982 236 S CB -0.606 62.659 63.200 0.108 0.000 0.853 236 S HN 0.622 nan 8.310 nan 0.000 0.458 237 W N 2.407 123.762 121.300 0.092 0.000 2.350 237 W HA -0.052 4.608 4.660 -0.000 0.000 0.289 237 W C 1.573 178.100 176.519 0.014 0.000 1.215 237 W CA 0.916 58.306 57.345 0.076 0.000 1.236 237 W CB -0.372 29.204 29.460 0.194 0.000 1.130 237 W HN 0.194 nan 8.180 nan 0.000 0.541 238 I N 1.070 121.653 120.570 0.021 0.000 2.133 238 I HA -0.285 3.885 4.170 -0.000 0.000 0.238 238 I C 2.799 178.707 176.117 -0.348 0.000 1.074 238 I CA 2.173 63.328 61.300 -0.240 0.000 1.342 238 I CB -1.234 36.776 38.000 0.017 0.000 1.053 238 I HN 0.012 nan 8.210 nan 0.000 0.404 239 K N 1.317 121.610 120.400 -0.179 0.000 2.032 239 K HA -0.248 4.072 4.320 -0.000 0.000 0.209 239 K C 2.404 178.872 176.600 -0.220 0.000 1.048 239 K CA 2.406 58.589 56.287 -0.173 0.000 0.927 239 K CB -1.606 30.846 32.500 -0.079 0.000 0.712 239 K HN 0.444 nan 8.250 nan 0.000 0.441 240 K N 0.503 120.777 120.400 -0.211 0.000 2.032 240 K HA -0.125 4.195 4.320 -0.000 0.000 0.209 240 K C 2.602 179.018 176.600 -0.306 0.000 1.048 240 K CA 2.328 58.491 56.287 -0.207 0.000 0.927 240 K CB -1.619 30.787 32.500 -0.156 0.000 0.712 240 K HN 0.599 nan 8.250 nan 0.000 0.441 241 T N 0.907 115.146 114.554 -0.524 0.000 2.833 241 T HA -0.046 4.304 4.350 -0.000 0.000 0.269 241 T C 2.055 176.462 174.700 -0.488 0.000 1.054 241 T CA 1.591 63.338 62.100 -0.588 0.000 1.135 241 T CB -0.207 68.045 68.868 -1.026 0.000 0.869 241 T HN 0.446 nan 8.240 nan 0.000 0.466 242 M N 0.938 120.182 119.600 -0.592 0.000 2.506 242 M HA 0.120 4.600 4.480 -0.000 0.000 0.260 242 M C 1.320 177.496 176.300 -0.206 0.000 1.104 242 M CA 0.236 55.172 55.300 -0.608 0.000 1.112 242 M CB -0.343 31.817 32.600 -0.732 0.000 1.401 242 M HN 0.107 nan 8.290 nan 0.000 0.473 243 K N 2.824 123.118 120.400 -0.177 0.000 2.437 243 K HA 0.387 4.707 4.320 -0.000 0.000 0.277 243 K C -0.099 176.478 176.600 -0.038 0.000 1.073 243 K CA 0.772 57.006 56.287 -0.088 0.000 1.105 243 K CB -1.105 31.343 32.500 -0.086 0.000 0.881 243 K HN 0.442 nan 8.250 nan 0.000 0.475 244 K N 0.000 120.398 120.400 -0.004 0.000 2.780 244 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 244 K CA 0.000 56.297 56.287 0.017 0.000 0.838 244 K CB 0.000 32.533 32.500 0.055 0.000 1.064 244 K HN 0.000 nan 8.250 nan 0.000 0.543