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 3hbm_1_A DATA FIRST_RESID 2 DATA SEQUENCE KVLFRSDSSS QIGFGHIKRD LVLAKQYSDV SFACLPLEGS LIDEIPYPVY DATA SEQUENCE ELSSESIYEL INLIKEEKFE LLIIDHYGIS VDDEKLIKLE TGVKILSFDD DATA SEQUENCE EIKPHHCDIL LNVNAYAKAS DYEGLVPXKC EVRCGFSYAL IREEFYQEAK DATA SEQUENCE ENRKKKYDFF ICXGGTDIKN LSLQIASELP KTKIISIATS SSNPNLKKLQ DATA SEQUENCE KFAKLHNNIR LFIDHENIAK LXNESNKLII SASSLVNEAL LLKANFKAIC DATA SEQUENCE YVKNQESTAT WLAKKGYEVE YKYLEHHHHH H 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.682 176.600 0.137 0.000 0.988 2 K CA 0.000 56.332 56.287 0.075 0.000 0.838 2 K CB 0.000 32.491 32.500 -0.015 0.000 1.064 3 V N 3.153 123.120 119.914 0.089 0.000 2.628 3 V HA 0.590 4.710 4.120 0.001 0.000 0.306 3 V C -0.734 175.247 176.094 -0.188 0.000 1.045 3 V CA -0.966 61.233 62.300 -0.168 0.000 0.905 3 V CB 1.721 33.236 31.823 -0.514 0.000 0.997 3 V HN 0.494 nan 8.190 nan 0.000 0.436 4 L N 4.307 125.196 121.223 -0.556 0.000 2.356 4 L HA 0.671 5.011 4.340 0.001 0.000 0.277 4 L C -1.189 175.289 176.870 -0.653 0.000 0.996 4 L CA 0.004 54.370 54.840 -0.790 0.000 0.822 4 L CB 1.424 42.602 42.059 -1.469 0.000 1.256 4 L HN 0.452 nan 8.230 nan 0.000 0.413 5 F N 3.867 123.389 119.950 -0.713 0.000 2.411 5 F HA 0.551 5.078 4.527 0.000 0.000 0.350 5 F C 0.401 175.939 175.800 -0.437 0.000 1.114 5 F CA -0.315 57.265 58.000 -0.700 0.000 1.135 5 F CB 1.093 39.270 39.000 -1.371 0.000 1.120 5 F HN 0.408 nan 8.300 nan 0.000 0.495 6 R N 2.685 123.114 120.500 -0.119 0.000 2.215 6 R HA 0.584 4.925 4.340 0.001 0.000 0.337 6 R C -1.114 175.244 176.300 0.097 0.000 1.010 6 R CA -0.127 55.963 56.100 -0.018 0.000 0.871 6 R CB 0.928 31.180 30.300 -0.080 0.000 1.134 6 R HN 0.583 nan 8.270 nan 0.000 0.477 7 S N 2.843 118.654 115.700 0.186 0.000 2.542 7 S HA 0.456 4.926 4.470 0.001 0.000 0.276 7 S C -1.867 172.832 174.600 0.166 0.000 1.148 7 S CA -0.862 57.435 58.200 0.161 0.000 0.886 7 S CB 0.992 64.300 63.200 0.180 0.000 1.109 7 S HN 0.604 nan 8.310 nan 0.000 0.458 8 D N 1.647 122.041 120.400 -0.009 0.000 2.374 8 D HA 0.762 5.402 4.640 0.001 0.000 0.239 8 D C -0.655 175.653 176.300 0.013 0.000 0.991 8 D CA -0.130 53.880 54.000 0.018 0.000 0.960 8 D CB 2.069 42.879 40.800 0.017 0.000 1.284 8 D HN 0.628 nan 8.370 nan 0.000 0.512 9 S N -0.888 114.851 115.700 0.066 0.000 2.588 9 S HA 0.869 5.339 4.470 0.001 0.000 0.275 9 S C -0.691 173.992 174.600 0.137 0.000 1.130 9 S CA -0.578 57.703 58.200 0.134 0.000 0.855 9 S CB 1.911 65.192 63.200 0.135 0.000 1.116 9 S HN 0.578 nan 8.310 nan 0.000 0.472 10 S N 0.230 116.048 115.700 0.196 0.000 2.656 10 S HA 0.503 4.973 4.470 0.001 0.000 0.265 10 S C 0.545 175.237 174.600 0.153 0.000 1.132 10 S CA -0.215 58.081 58.200 0.161 0.000 0.819 10 S CB 0.338 63.596 63.200 0.096 0.000 1.119 10 S HN 0.722 nan 8.310 nan 0.000 0.476 11 S N 0.810 116.570 115.700 0.101 0.000 2.359 11 S HA -0.171 4.299 4.470 0.001 0.000 0.224 11 S C 1.829 176.419 174.600 -0.017 0.000 1.035 11 S CA 1.943 60.157 58.200 0.023 0.000 1.018 11 S CB -0.624 62.596 63.200 0.034 0.000 0.876 11 S HN 0.664 nan 8.310 nan 0.000 0.448 12 Q N 0.271 120.082 119.800 0.018 0.000 2.020 12 Q HA 0.067 4.408 4.340 0.001 0.000 0.198 12 Q C 2.268 178.275 176.000 0.011 0.000 0.974 12 Q CA 1.115 56.926 55.803 0.014 0.000 0.829 12 Q CB -0.326 28.432 28.738 0.033 0.000 0.894 12 Q HN 0.494 nan 8.270 nan 0.000 0.433 13 I N 0.233 120.826 120.570 0.039 0.000 2.394 13 I HA -0.131 4.040 4.170 0.001 0.000 0.251 13 I C 1.181 177.339 176.117 0.069 0.000 1.136 13 I CA 0.889 62.231 61.300 0.070 0.000 1.425 13 I CB -0.460 37.583 38.000 0.072 0.000 1.079 13 I HN 0.335 nan 8.210 nan 0.000 0.425 14 G N -0.097 108.708 108.800 0.007 0.000 2.710 14 G HA2 -0.233 3.728 3.960 0.001 0.000 0.668 14 G HA3 -0.233 3.728 3.960 0.001 0.000 0.668 14 G C -0.178 174.819 174.900 0.161 0.000 1.320 14 G CA -0.482 44.557 45.100 -0.101 0.000 0.860 14 G HN -0.002 nan 8.290 nan 0.000 0.538 15 F N 1.486 121.411 119.950 -0.041 0.000 2.695 15 F HA 0.304 4.831 4.527 0.000 0.000 0.303 15 F C 2.514 178.275 175.800 -0.064 0.000 1.091 15 F CA 0.569 58.544 58.000 -0.041 0.000 1.300 15 F CB -0.331 38.638 39.000 -0.052 0.000 1.071 15 F HN 0.704 nan 8.300 nan 0.000 0.578 16 G N 0.102 108.929 108.800 0.045 0.000 2.422 16 G HA2 -0.206 3.754 3.960 0.001 0.000 0.218 16 G HA3 -0.206 3.754 3.960 0.001 0.000 0.218 16 G C 1.611 176.398 174.900 -0.188 0.000 1.146 16 G CA 0.772 45.803 45.100 -0.115 0.000 0.769 16 G HN 0.343 nan 8.290 nan 0.000 0.547 17 H N 0.423 119.452 119.070 -0.069 0.000 2.299 17 H HA -0.026 4.531 4.556 0.001 0.000 0.302 17 H C 2.764 178.024 175.328 -0.113 0.000 1.078 17 H CA 1.151 57.100 56.048 -0.165 0.000 1.323 17 H CB -0.193 29.465 29.762 -0.174 0.000 1.381 17 H HN 0.174 nan 8.280 nan 0.000 0.498 18 I N 1.546 122.172 120.570 0.094 0.000 2.208 18 I HA -0.231 3.939 4.170 0.001 0.000 0.245 18 I C 2.283 178.382 176.117 -0.029 0.000 1.097 18 I CA 1.115 62.429 61.300 0.024 0.000 1.363 18 I CB -0.674 37.289 38.000 -0.061 0.000 1.051 18 I HN 0.152 nan 8.210 nan 0.000 0.413 19 K N 1.048 121.436 120.400 -0.021 0.000 2.026 19 K HA -0.168 4.152 4.320 0.001 0.000 0.208 19 K C 2.043 178.641 176.600 -0.003 0.000 1.048 19 K CA 1.410 57.687 56.287 -0.017 0.000 0.929 19 K CB -0.567 31.940 32.500 0.012 0.000 0.713 19 K HN 0.526 nan 8.250 nan 0.000 0.439 20 R N 0.928 121.415 120.500 -0.022 0.000 2.115 20 R HA -0.077 4.263 4.340 0.001 0.000 0.230 20 R C 1.204 177.548 176.300 0.073 0.000 1.111 20 R CA 1.534 57.643 56.100 0.014 0.000 0.976 20 R CB -0.382 29.910 30.300 -0.015 0.000 0.870 20 R HN -0.004 nan 8.270 nan 0.000 0.445 21 D N 1.535 121.942 120.400 0.013 0.000 2.144 21 D HA -0.101 4.539 4.640 0.001 0.000 0.199 21 D C 2.123 178.395 176.300 -0.047 0.000 0.984 21 D CA 1.034 55.054 54.000 0.033 0.000 0.834 21 D CB -0.169 40.598 40.800 -0.055 0.000 0.955 21 D HN 0.252 nan 8.370 nan 0.000 0.465 22 L N 0.377 121.606 121.223 0.011 0.000 2.131 22 L HA -0.138 4.203 4.340 0.001 0.000 0.210 22 L C 2.430 179.371 176.870 0.119 0.000 1.092 22 L CA 0.489 55.370 54.840 0.067 0.000 0.759 22 L CB -0.239 41.836 42.059 0.026 0.000 0.903 22 L HN -0.038 nan 8.230 nan 0.000 0.435 23 V N -0.264 119.718 119.914 0.115 0.000 2.307 23 V HA -0.272 3.848 4.120 0.001 0.000 0.245 23 V C 2.323 178.520 176.094 0.171 0.000 1.045 23 V CA 1.521 63.901 62.300 0.133 0.000 1.024 23 V CB -0.393 31.501 31.823 0.118 0.000 0.651 23 V HN 0.317 nan 8.190 nan 0.000 0.449 24 L N 1.139 122.507 121.223 0.241 0.000 2.083 24 L HA -0.045 4.295 4.340 0.001 0.000 0.209 24 L C 2.438 179.542 176.870 0.390 0.000 1.083 24 L CA 2.192 57.228 54.840 0.326 0.000 0.752 24 L CB -0.957 41.410 42.059 0.513 0.000 0.899 24 L HN 0.225 nan 8.230 nan 0.000 0.433 25 A N -0.546 122.492 122.820 0.362 0.000 2.032 25 A HA -0.251 4.069 4.320 0.001 0.000 0.221 25 A C 2.211 179.963 177.584 0.281 0.000 1.165 25 A CA 1.861 54.092 52.037 0.324 0.000 0.645 25 A CB -0.605 18.360 19.000 -0.058 0.000 0.807 25 A HN 0.568 nan 8.150 nan 0.000 0.453 26 K N -0.421 120.109 120.400 0.217 0.000 2.360 26 K HA -0.122 4.198 4.320 0.001 0.000 0.201 26 K C 1.663 178.294 176.600 0.053 0.000 1.046 26 K CA 0.968 57.348 56.287 0.155 0.000 0.945 26 K CB -0.066 32.502 32.500 0.114 0.000 0.750 26 K HN 0.484 nan 8.250 nan 0.000 0.464 27 Q N -0.343 119.432 119.800 -0.042 0.000 2.369 27 Q HA -0.029 4.311 4.340 0.001 0.000 0.206 27 Q C -0.015 175.688 176.000 -0.494 0.000 0.963 27 Q CA 1.108 56.702 55.803 -0.349 0.000 0.894 27 Q CB 0.113 28.477 28.738 -0.623 0.000 0.965 27 Q HN 0.323 nan 8.270 nan 0.000 0.475 28 Y N -0.990 119.353 120.300 0.072 0.000 2.524 28 Y HA 0.176 4.726 4.550 0.001 0.000 0.344 28 Y C 1.158 177.109 175.900 0.084 0.000 1.012 28 Y CA -0.597 57.538 58.100 0.058 0.000 1.068 28 Y CB 1.651 40.138 38.460 0.045 0.000 1.249 28 Y HN -0.116 nan 8.280 nan 0.000 0.468 29 S N -1.430 114.418 115.700 0.246 0.000 2.497 29 S HA 0.080 4.550 4.470 0.001 0.000 0.218 29 S C -0.057 174.658 174.600 0.191 0.000 1.023 29 S CA 0.223 58.535 58.200 0.186 0.000 0.913 29 S CB 0.244 63.521 63.200 0.127 0.000 0.800 29 S HN 0.609 nan 8.310 nan 0.000 0.505 30 D N 1.708 122.218 120.400 0.183 0.000 2.462 30 D HA 0.486 5.127 4.640 0.001 0.000 0.249 30 D C -1.303 175.100 176.300 0.171 0.000 1.117 30 D CA -0.354 53.748 54.000 0.169 0.000 0.900 30 D CB 1.272 42.145 40.800 0.123 0.000 1.039 30 D HN 0.069 nan 8.370 nan 0.000 0.516 31 V N 2.286 122.306 119.914 0.177 0.000 2.555 31 V HA 0.665 4.785 4.120 0.001 0.000 0.302 31 V C 0.050 176.260 176.094 0.193 0.000 1.038 31 V CA -0.531 61.808 62.300 0.065 0.000 0.887 31 V CB 1.940 33.573 31.823 -0.316 0.000 0.991 31 V HN 0.502 nan 8.190 nan 0.000 0.434 32 S N 3.012 118.849 115.700 0.227 0.000 2.627 32 S HA 0.803 5.273 4.470 0.001 0.000 0.283 32 S C -1.182 173.570 174.600 0.253 0.000 1.127 32 S CA -0.498 57.931 58.200 0.381 0.000 0.863 32 S CB 1.907 65.466 63.200 0.598 0.000 1.121 32 S HN 0.442 nan 8.310 nan 0.000 0.479 33 F N 0.762 120.818 119.950 0.178 0.000 2.561 33 F HA 0.738 5.265 4.527 0.000 0.000 0.321 33 F C 0.169 176.070 175.800 0.168 0.000 1.065 33 F CA -0.807 57.273 58.000 0.133 0.000 0.934 33 F CB 1.700 40.744 39.000 0.073 0.000 1.215 33 F HN 0.654 nan 8.300 nan 0.000 0.471 34 A N 2.044 125.010 122.820 0.244 0.000 2.311 34 A HA 0.735 5.055 4.320 0.001 0.000 0.306 34 A C -1.442 176.253 177.584 0.185 0.000 1.189 34 A CA -0.458 51.697 52.037 0.197 0.000 0.791 34 A CB 0.427 19.457 19.000 0.050 0.000 1.172 34 A HN 0.804 nan 8.150 nan 0.000 0.481 35 C N 2.148 121.556 119.300 0.180 0.000 2.712 35 C HA 0.585 5.045 4.460 0.001 0.000 0.308 35 C C 0.050 175.110 174.990 0.117 0.000 1.201 35 C CA -0.772 58.337 59.018 0.153 0.000 1.554 35 C CB 1.168 28.990 27.740 0.136 0.000 2.117 35 C HN 0.853 nan 8.230 nan 0.000 0.480 36 L N 4.552 125.841 121.223 0.111 0.000 2.367 36 L HA 0.298 4.638 4.340 0.001 0.000 0.275 36 L C -1.847 175.068 176.870 0.075 0.000 1.129 36 L CA -0.991 53.903 54.840 0.090 0.000 0.839 36 L CB 0.749 42.865 42.059 0.096 0.000 1.133 36 L HN 0.455 nan 8.230 nan 0.000 0.453 37 P HA 0.228 nan 4.420 nan 0.000 0.275 37 P C -1.043 176.287 177.300 0.050 0.000 1.276 37 P CA 0.129 63.258 63.100 0.049 0.000 0.782 37 P CB 0.560 32.285 31.700 0.042 0.000 0.851 38 L N 2.229 123.483 121.223 0.051 0.000 2.371 38 L HA 0.387 4.727 4.340 0.001 0.000 0.262 38 L C 0.644 177.546 176.870 0.053 0.000 1.006 38 L CA -1.254 53.619 54.840 0.055 0.000 0.818 38 L CB 1.888 43.986 42.059 0.066 0.000 1.354 38 L HN 0.155 nan 8.230 nan 0.000 0.415 39 E N 1.552 121.783 120.200 0.052 0.000 2.480 39 E HA 0.107 4.457 4.350 0.001 0.000 0.258 39 E C 0.955 177.598 176.600 0.072 0.000 0.984 39 E CA 1.202 57.634 56.400 0.053 0.000 0.930 39 E CB 0.665 30.394 29.700 0.048 0.000 0.936 39 E HN 0.826 nan 8.360 nan 0.000 0.466 40 G N 3.007 111.853 108.800 0.076 0.000 2.148 40 G HA2 -0.318 3.642 3.960 0.001 0.000 0.254 40 G HA3 -0.318 3.642 3.960 0.001 0.000 0.254 40 G C 0.462 175.456 174.900 0.156 0.000 0.981 40 G CA 0.639 45.812 45.100 0.123 0.000 0.670 40 G HN 0.703 nan 8.290 nan 0.000 0.528 41 S N -0.842 114.906 115.700 0.081 0.000 2.589 41 S HA 0.545 5.015 4.470 0.001 0.000 0.265 41 S C 1.242 175.794 174.600 -0.080 0.000 1.342 41 S CA -0.122 58.100 58.200 0.038 0.000 1.005 41 S CB 1.123 64.335 63.200 0.020 0.000 0.909 41 S HN 0.567 nan 8.310 nan 0.000 0.555 42 L N 1.680 122.791 121.223 -0.187 0.000 2.653 42 L HA 0.261 4.601 4.340 0.001 0.000 0.232 42 L C 1.580 178.314 176.870 -0.226 0.000 1.169 42 L CA -0.075 54.578 54.840 -0.312 0.000 0.951 42 L CB -0.607 41.165 42.059 -0.478 0.000 1.181 42 L HN 0.759 nan 8.230 nan 0.000 0.460 43 I N 0.385 120.868 120.570 -0.145 0.000 2.185 43 I HA -0.357 3.813 4.170 0.001 0.000 0.246 43 I C 1.777 177.810 176.117 -0.140 0.000 1.088 43 I CA 1.517 62.742 61.300 -0.125 0.000 1.347 43 I CB -0.075 37.888 38.000 -0.061 0.000 1.041 43 I HN 0.380 nan 8.210 nan 0.000 0.415 44 D N -0.071 120.255 120.400 -0.125 0.000 2.317 44 D HA -0.139 4.501 4.640 0.001 0.000 0.211 44 D C 1.994 178.207 176.300 -0.145 0.000 0.966 44 D CA 0.552 54.481 54.000 -0.117 0.000 0.876 44 D CB -0.192 40.556 40.800 -0.086 0.000 0.927 44 D HN 0.391 nan 8.370 nan 0.000 0.519 45 E N 0.643 120.732 120.200 -0.185 0.000 2.285 45 E HA -0.033 4.318 4.350 0.001 0.000 0.194 45 E C 0.577 177.041 176.600 -0.228 0.000 0.997 45 E CA 0.021 56.300 56.400 -0.202 0.000 0.845 45 E CB 0.256 29.811 29.700 -0.242 0.000 0.782 45 E HN 0.291 nan 8.360 nan 0.000 0.491 46 I N 4.031 124.444 120.570 -0.262 0.000 2.505 46 I HA 0.009 4.179 4.170 0.001 0.000 0.287 46 I C -1.627 174.328 176.117 -0.269 0.000 1.104 46 I CA -1.039 60.068 61.300 -0.322 0.000 1.387 46 I CB 0.865 38.587 38.000 -0.464 0.000 1.404 46 I HN -0.079 nan 8.210 nan 0.000 0.528 47 P HA 0.108 nan 4.420 nan 0.000 0.249 47 P C -0.921 176.038 177.300 -0.567 0.000 1.544 47 P CA 0.313 63.151 63.100 -0.436 0.000 0.932 47 P CB -0.084 31.309 31.700 -0.512 0.000 1.524 48 Y N 0.069 120.333 120.300 -0.060 0.000 2.602 48 Y HA 0.480 5.031 4.550 0.000 0.000 0.342 48 Y C -2.022 173.894 175.900 0.026 0.000 1.029 48 Y CA -3.141 54.986 58.100 0.044 0.000 1.080 48 Y CB 0.191 38.763 38.460 0.186 0.000 1.284 48 Y HN -0.223 nan 8.280 nan 0.000 0.485 49 P HA 0.049 nan 4.420 nan 0.000 0.264 49 P C -0.942 176.403 177.300 0.075 0.000 1.193 49 P CA 0.235 63.366 63.100 0.053 0.000 0.763 49 P CB 0.453 32.170 31.700 0.028 0.000 0.810 50 V N 5.508 125.392 119.914 -0.051 0.000 2.350 50 V HA 0.199 4.319 4.120 0.001 0.000 0.285 50 V C -0.304 175.737 176.094 -0.088 0.000 1.014 50 V CA -0.639 61.680 62.300 0.032 0.000 0.831 50 V CB 0.217 32.051 31.823 0.019 0.000 1.000 50 V HN 0.365 nan 8.190 nan 0.000 0.433 51 Y N 2.627 123.011 120.300 0.139 0.000 2.402 51 Y HA 0.250 4.801 4.550 0.000 0.000 0.333 51 Y C 0.988 176.939 175.900 0.086 0.000 1.076 51 Y CA -0.025 58.141 58.100 0.110 0.000 1.299 51 Y CB 0.543 39.075 38.460 0.119 0.000 1.197 51 Y HN 0.579 nan 8.280 nan 0.000 0.517 52 E N 4.297 124.605 120.200 0.180 0.000 2.167 52 E HA 0.280 4.630 4.350 0.001 0.000 0.284 52 E C -0.979 175.696 176.600 0.126 0.000 1.016 52 E CA -0.462 56.012 56.400 0.123 0.000 0.817 52 E CB 0.847 30.592 29.700 0.075 0.000 1.080 52 E HN 0.502 nan 8.360 nan 0.000 0.397 53 L N 2.678 123.966 121.223 0.108 0.000 2.331 53 L HA 0.068 4.408 4.340 0.001 0.000 0.278 53 L C 1.502 178.414 176.870 0.069 0.000 1.106 53 L CA -0.108 54.783 54.840 0.086 0.000 0.824 53 L CB 1.022 43.122 42.059 0.068 0.000 1.142 53 L HN 0.606 nan 8.230 nan 0.000 0.443 54 S N 0.124 115.862 115.700 0.063 0.000 2.527 54 S HA 0.052 4.523 4.470 0.001 0.000 0.222 54 S C 0.580 175.208 174.600 0.046 0.000 0.985 54 S CA 0.226 58.458 58.200 0.053 0.000 0.921 54 S CB -0.029 63.200 63.200 0.050 0.000 0.772 54 S HN 0.744 nan 8.310 nan 0.000 0.529 55 S N -0.278 115.449 115.700 0.045 0.000 2.615 55 S HA 0.436 4.907 4.470 0.001 0.000 0.269 55 S C -0.625 173.994 174.600 0.033 0.000 1.161 55 S CA -0.897 57.327 58.200 0.040 0.000 0.817 55 S CB 0.811 64.035 63.200 0.040 0.000 1.131 55 S HN 0.113 nan 8.310 nan 0.000 0.467 56 E N 0.864 121.081 120.200 0.027 0.000 2.445 56 E HA 0.149 4.499 4.350 0.001 0.000 0.189 56 E C 0.160 176.761 176.600 0.002 0.000 1.069 56 E CA -0.048 56.356 56.400 0.008 0.000 0.871 56 E CB 0.433 30.140 29.700 0.012 0.000 0.991 56 E HN 0.539 nan 8.360 nan 0.000 0.481 57 S N 0.918 116.633 115.700 0.027 0.000 2.537 57 S HA -0.017 4.453 4.470 0.001 0.000 0.286 57 S C 1.100 175.708 174.600 0.013 0.000 1.299 57 S CA -0.408 57.823 58.200 0.051 0.000 1.067 57 S CB 0.471 63.729 63.200 0.098 0.000 0.864 57 S HN 0.212 nan 8.310 nan 0.000 0.494 58 I N 5.900 126.446 120.570 -0.039 0.000 2.614 58 I HA -0.011 4.160 4.170 0.001 0.000 0.258 58 I C 1.094 177.092 176.117 -0.198 0.000 1.189 58 I CA 1.476 62.678 61.300 -0.162 0.000 1.462 58 I CB -0.408 37.437 38.000 -0.259 0.000 1.092 58 I HN 0.850 nan 8.210 nan 0.000 0.442 59 Y N 0.245 120.531 120.300 -0.023 0.000 2.439 59 Y HA -0.128 4.422 4.550 0.000 0.000 0.292 59 Y C 2.492 178.382 175.900 -0.016 0.000 1.130 59 Y CA 1.401 59.490 58.100 -0.019 0.000 1.254 59 Y CB -0.359 38.092 38.460 -0.014 0.000 1.000 59 Y HN 0.301 nan 8.280 nan 0.000 0.554 60 E N 0.121 120.386 120.200 0.109 0.000 2.072 60 E HA -0.207 4.144 4.350 0.001 0.000 0.191 60 E C 2.067 178.678 176.600 0.020 0.000 0.985 60 E CA 0.914 57.351 56.400 0.062 0.000 0.801 60 E CB -0.212 29.518 29.700 0.050 0.000 0.750 60 E HN 0.349 nan 8.360 nan 0.000 0.452 61 L N 1.199 122.410 121.223 -0.019 0.000 2.012 61 L HA -0.163 4.177 4.340 0.001 0.000 0.210 61 L C 2.088 178.924 176.870 -0.058 0.000 1.073 61 L CA 1.600 56.405 54.840 -0.058 0.000 0.748 61 L CB -0.417 41.584 42.059 -0.097 0.000 0.891 61 L HN 0.247 nan 8.230 nan 0.000 0.431 62 I N -0.194 120.342 120.570 -0.057 0.000 2.208 62 I HA -0.349 3.822 4.170 0.001 0.000 0.245 62 I C 2.302 178.427 176.117 0.013 0.000 1.097 62 I CA 1.727 63.006 61.300 -0.035 0.000 1.363 62 I CB -0.511 37.456 38.000 -0.055 0.000 1.051 62 I HN 0.468 nan 8.210 nan 0.000 0.413 63 N N 1.180 119.903 118.700 0.039 0.000 2.104 63 N HA -0.242 4.499 4.740 0.001 0.000 0.190 63 N C 1.789 177.307 175.510 0.013 0.000 1.024 63 N CA 1.380 54.452 53.050 0.036 0.000 0.853 63 N CB -0.182 38.333 38.487 0.046 0.000 1.008 63 N HN 0.219 nan 8.380 nan 0.000 0.424 64 L N 0.303 121.525 121.223 -0.002 0.000 2.056 64 L HA 0.089 4.429 4.340 0.001 0.000 0.207 64 L C 1.881 178.789 176.870 0.063 0.000 1.078 64 L CA 1.401 56.225 54.840 -0.026 0.000 0.749 64 L CB -0.557 41.450 42.059 -0.088 0.000 0.901 64 L HN 0.304 nan 8.230 nan 0.000 0.433 65 I N -0.518 120.094 120.570 0.071 0.000 2.226 65 I HA -0.313 3.857 4.170 0.001 0.000 0.245 65 I C 2.437 178.607 176.117 0.089 0.000 1.100 65 I CA 1.452 62.849 61.300 0.163 0.000 1.374 65 I CB -0.343 37.682 38.000 0.041 0.000 1.057 65 I HN 0.238 nan 8.210 nan 0.000 0.413 66 K N 0.296 120.714 120.400 0.030 0.000 2.026 66 K HA -0.164 4.157 4.320 0.001 0.000 0.208 66 K C 2.122 178.707 176.600 -0.024 0.000 1.048 66 K CA 1.170 57.459 56.287 0.003 0.000 0.929 66 K CB -0.091 32.415 32.500 0.009 0.000 0.713 66 K HN 0.207 nan 8.250 nan 0.000 0.439 67 E N 0.756 120.940 120.200 -0.027 0.000 2.072 67 E HA -0.140 4.210 4.350 0.001 0.000 0.191 67 E C 1.674 178.210 176.600 -0.106 0.000 0.985 67 E CA 1.051 57.422 56.400 -0.048 0.000 0.801 67 E CB 0.095 29.776 29.700 -0.031 0.000 0.750 67 E HN 0.243 nan 8.360 nan 0.000 0.452 68 E N 0.416 120.511 120.200 -0.176 0.000 2.479 68 E HA 0.024 4.374 4.350 0.001 0.000 0.193 68 E C -0.197 176.111 176.600 -0.487 0.000 1.049 68 E CA -0.044 56.120 56.400 -0.393 0.000 0.870 68 E CB 0.207 29.509 29.700 -0.663 0.000 0.944 68 E HN 0.189 nan 8.360 nan 0.000 0.492 69 K N 0.335 120.577 120.400 -0.263 0.000 3.096 69 K HA -0.187 4.133 4.320 0.001 0.000 0.266 69 K C -0.500 175.973 176.600 -0.212 0.000 1.043 69 K CA 0.101 56.280 56.287 -0.179 0.000 0.758 69 K CB -1.986 30.427 32.500 -0.145 0.000 1.260 69 K HN 0.007 nan 8.250 nan 0.000 0.481 70 F N 1.091 120.989 119.950 -0.088 0.000 2.563 70 F HA -0.024 4.503 4.527 0.001 0.000 0.363 70 F C 1.899 177.636 175.800 -0.105 0.000 1.123 70 F CA 0.386 58.324 58.000 -0.104 0.000 1.307 70 F CB 0.519 39.439 39.000 -0.133 0.000 1.115 70 F HN 0.092 nan 8.300 nan 0.000 0.592 71 E N 1.028 121.281 120.200 0.089 0.000 2.251 71 E HA 0.116 4.466 4.350 0.001 0.000 0.194 71 E C -0.584 175.986 176.600 -0.051 0.000 0.964 71 E CA 0.201 56.600 56.400 -0.001 0.000 0.868 71 E CB 0.520 30.208 29.700 -0.019 0.000 0.828 71 E HN 0.288 nan 8.360 nan 0.000 0.481 72 L N 1.106 122.271 121.223 -0.096 0.000 2.436 72 L HA 0.420 4.761 4.340 0.001 0.000 0.268 72 L C -1.804 174.889 176.870 -0.295 0.000 0.974 72 L CA -1.031 53.682 54.840 -0.212 0.000 0.826 72 L CB 1.837 43.708 42.059 -0.314 0.000 1.291 72 L HN -0.095 nan 8.230 nan 0.000 0.406 73 L N 6.181 127.227 121.223 -0.295 0.000 2.287 73 L HA 0.626 4.967 4.340 0.001 0.000 0.287 73 L C -1.070 175.563 176.870 -0.395 0.000 1.022 73 L CA -0.009 54.617 54.840 -0.357 0.000 0.814 73 L CB 1.105 43.012 42.059 -0.253 0.000 1.217 73 L HN 0.574 nan 8.230 nan 0.000 0.420 74 I N 6.707 126.947 120.570 -0.550 0.000 2.312 74 I HA 0.340 4.510 4.170 0.001 0.000 0.290 74 I C -0.424 175.523 176.117 -0.282 0.000 1.008 74 I CA -0.298 60.688 61.300 -0.523 0.000 1.226 74 I CB 0.988 38.371 38.000 -1.029 0.000 1.371 74 I HN 0.506 nan 8.210 nan 0.000 0.468 75 I N 5.812 126.312 120.570 -0.117 0.000 2.321 75 I HA 0.244 4.415 4.170 0.001 0.000 0.291 75 I C -0.355 175.824 176.117 0.104 0.000 0.998 75 I CA -0.088 61.200 61.300 -0.021 0.000 1.227 75 I CB 1.173 39.156 38.000 -0.028 0.000 1.368 75 I HN 0.494 nan 8.210 nan 0.000 0.466 76 D N 5.794 126.227 120.400 0.054 0.000 2.468 76 D HA 0.222 4.862 4.640 0.001 0.000 0.272 76 D C -1.097 175.099 176.300 -0.174 0.000 1.221 76 D CA -0.121 53.834 54.000 -0.075 0.000 0.860 76 D CB 0.340 40.924 40.800 -0.361 0.000 1.190 76 D HN 0.419 nan 8.370 nan 0.000 0.509 77 H N 2.310 121.225 119.070 -0.259 0.000 3.179 77 H HA 0.058 4.614 4.556 0.000 0.000 0.331 77 H C -0.215 175.012 175.328 -0.168 0.000 1.013 77 H CA -0.333 55.541 56.048 -0.291 0.000 1.430 77 H CB 0.687 30.362 29.762 -0.145 0.000 1.895 77 H HN 0.107 nan 8.280 nan 0.000 0.468 78 Y N 2.471 122.816 120.300 0.075 0.000 2.403 78 Y HA -0.048 4.502 4.550 0.001 0.000 0.291 78 Y C 2.410 178.442 175.900 0.220 0.000 1.143 78 Y CA 1.654 59.851 58.100 0.161 0.000 1.257 78 Y CB 0.230 38.750 38.460 0.099 0.000 0.984 78 Y HN 0.736 nan 8.280 nan 0.000 0.550 79 G N -0.640 108.492 108.800 0.553 0.000 2.985 79 G HA2 0.069 4.030 3.960 0.001 0.000 0.209 79 G HA3 0.069 4.030 3.960 0.001 0.000 0.209 79 G C 0.453 175.376 174.900 0.039 0.000 1.165 79 G CA -0.016 45.241 45.100 0.261 0.000 0.776 79 G HN 0.048 nan 8.290 nan 0.000 0.541 80 I N 2.547 123.139 120.570 0.037 0.000 2.307 80 I HA 0.235 4.405 4.170 0.001 0.000 0.289 80 I C 0.720 176.860 176.117 0.039 0.000 1.021 80 I CA -0.896 60.385 61.300 -0.032 0.000 1.224 80 I CB 0.533 38.495 38.000 -0.063 0.000 1.376 80 I HN 0.070 nan 8.210 nan 0.000 0.470 81 S N 5.488 121.192 115.700 0.007 0.000 2.681 81 S HA 0.397 4.867 4.470 0.001 0.000 0.270 81 S C 1.290 175.883 174.600 -0.011 0.000 1.209 81 S CA -0.729 57.473 58.200 0.002 0.000 0.988 81 S CB 1.768 64.964 63.200 -0.006 0.000 1.006 81 S HN 0.322 nan 8.310 nan 0.000 0.558 82 V N 1.118 121.010 119.914 -0.037 0.000 2.343 82 V HA -0.152 3.968 4.120 0.001 0.000 0.247 82 V C 2.207 178.285 176.094 -0.028 0.000 1.051 82 V CA 2.238 64.524 62.300 -0.024 0.000 1.036 82 V CB -1.101 30.700 31.823 -0.036 0.000 0.654 82 V HN 0.827 nan 8.190 nan 0.000 0.451 83 D N -0.014 120.361 120.400 -0.042 0.000 2.144 83 D HA -0.153 4.487 4.640 0.001 0.000 0.199 83 D C 1.949 178.204 176.300 -0.075 0.000 0.984 83 D CA 1.277 55.241 54.000 -0.060 0.000 0.834 83 D CB -0.330 40.443 40.800 -0.045 0.000 0.955 83 D HN 0.418 nan 8.370 nan 0.000 0.465 84 D N 0.674 121.035 120.400 -0.066 0.000 2.097 84 D HA -0.122 4.518 4.640 0.001 0.000 0.195 84 D C 1.949 178.200 176.300 -0.082 0.000 0.989 84 D CA 0.807 54.752 54.000 -0.092 0.000 0.827 84 D CB -0.198 40.551 40.800 -0.084 0.000 0.966 84 D HN 0.393 nan 8.370 nan 0.000 0.456 85 E N 0.680 120.862 120.200 -0.029 0.000 2.110 85 E HA -0.143 4.207 4.350 0.001 0.000 0.193 85 E C 2.063 178.672 176.600 0.014 0.000 0.988 85 E CA 0.788 57.199 56.400 0.017 0.000 0.804 85 E CB 0.054 29.816 29.700 0.103 0.000 0.745 85 E HN 0.262 nan 8.360 nan 0.000 0.458 86 K N 0.479 120.835 120.400 -0.074 0.000 2.026 86 K HA -0.168 4.152 4.320 0.001 0.000 0.208 86 K C 2.227 178.740 176.600 -0.145 0.000 1.048 86 K CA 0.912 57.053 56.287 -0.245 0.000 0.929 86 K CB -0.210 32.093 32.500 -0.328 0.000 0.713 86 K HN 0.035 nan 8.250 nan 0.000 0.439 87 L N 1.654 122.802 121.223 -0.125 0.000 2.017 87 L HA -0.144 4.196 4.340 0.001 0.000 0.208 87 L C 1.991 178.789 176.870 -0.120 0.000 1.073 87 L CA 1.487 56.251 54.840 -0.127 0.000 0.745 87 L CB -0.279 41.669 42.059 -0.183 0.000 0.894 87 L HN 0.128 nan 8.230 nan 0.000 0.432 88 I N -0.516 119.983 120.570 -0.119 0.000 2.163 88 I HA -0.333 3.838 4.170 0.001 0.000 0.243 88 I C 2.508 178.596 176.117 -0.048 0.000 1.085 88 I CA 1.549 62.791 61.300 -0.096 0.000 1.347 88 I CB -0.386 37.559 38.000 -0.091 0.000 1.044 88 I HN 0.239 nan 8.210 nan 0.000 0.408 89 K N 1.104 121.497 120.400 -0.013 0.000 2.026 89 K HA -0.200 4.121 4.320 0.001 0.000 0.208 89 K C 1.974 178.579 176.600 0.008 0.000 1.048 89 K CA 1.570 57.871 56.287 0.023 0.000 0.929 89 K CB -0.614 31.960 32.500 0.123 0.000 0.713 89 K HN 0.121 nan 8.250 nan 0.000 0.439 90 L N 1.059 122.275 121.223 -0.011 0.000 2.017 90 L HA -0.117 4.224 4.340 0.001 0.000 0.208 90 L C 1.766 178.635 176.870 -0.002 0.000 1.073 90 L CA 1.938 56.772 54.840 -0.010 0.000 0.745 90 L CB -0.558 41.486 42.059 -0.025 0.000 0.894 90 L HN 0.215 nan 8.230 nan 0.000 0.432 91 E N -0.957 119.239 120.200 -0.008 0.000 2.216 91 E HA -0.079 4.271 4.350 0.001 0.000 0.192 91 E C 2.013 178.617 176.600 0.006 0.000 0.988 91 E CA 1.404 57.811 56.400 0.011 0.000 0.834 91 E CB -0.144 29.568 29.700 0.020 0.000 0.772 91 E HN 0.767 nan 8.360 nan 0.000 0.479 92 T N -4.818 109.732 114.554 -0.007 0.000 2.964 92 T HA 0.293 4.643 4.350 0.001 0.000 0.250 92 T C 1.637 176.332 174.700 -0.007 0.000 0.982 92 T CA 0.829 62.925 62.100 -0.006 0.000 0.959 92 T CB 0.577 69.436 68.868 -0.014 0.000 1.141 92 T HN 0.153 nan 8.240 nan 0.000 0.494 93 G N 1.310 110.105 108.800 -0.008 0.000 2.189 93 G HA2 -0.264 3.697 3.960 0.001 0.000 0.267 93 G HA3 -0.264 3.697 3.960 0.001 0.000 0.267 93 G C 0.349 175.237 174.900 -0.019 0.000 0.975 93 G CA 0.312 45.407 45.100 -0.009 0.000 0.644 93 G HN 0.947 nan 8.290 nan 0.000 0.537 94 V N 0.685 120.584 119.914 -0.024 0.000 2.928 94 V HA 0.284 4.404 4.120 0.001 0.000 0.307 94 V C 1.257 177.317 176.094 -0.057 0.000 1.105 94 V CA 0.965 63.242 62.300 -0.038 0.000 1.223 94 V CB 1.050 32.847 31.823 -0.043 0.000 0.930 94 V HN 0.507 nan 8.190 nan 0.000 0.499 95 K N 5.300 125.655 120.400 -0.075 0.000 2.270 95 K HA 0.417 4.737 4.320 0.001 0.000 0.276 95 K C -0.738 175.783 176.600 -0.132 0.000 1.023 95 K CA -0.305 55.923 56.287 -0.098 0.000 0.955 95 K CB 0.508 32.948 32.500 -0.101 0.000 0.975 95 K HN 0.642 nan 8.250 nan 0.000 0.471 96 I N 5.665 126.152 120.570 -0.138 0.000 2.418 96 I HA 0.248 4.418 4.170 0.001 0.000 0.287 96 I C -0.735 175.265 176.117 -0.194 0.000 1.008 96 I CA -0.854 60.351 61.300 -0.159 0.000 1.104 96 I CB 1.668 39.601 38.000 -0.111 0.000 1.264 96 I HN 0.530 nan 8.210 nan 0.000 0.438 97 L N 6.023 127.103 121.223 -0.238 0.000 2.287 97 L HA 0.521 4.862 4.340 0.001 0.000 0.287 97 L C -0.575 176.136 176.870 -0.266 0.000 1.022 97 L CA 0.014 54.688 54.840 -0.277 0.000 0.814 97 L CB 1.220 43.092 42.059 -0.311 0.000 1.217 97 L HN 0.539 nan 8.230 nan 0.000 0.420 98 S N 4.782 120.299 115.700 -0.304 0.000 2.433 98 S HA 0.486 4.957 4.470 0.001 0.000 0.310 98 S C -0.483 173.883 174.600 -0.389 0.000 1.097 98 S CA -0.401 57.608 58.200 -0.318 0.000 1.103 98 S CB 0.771 63.714 63.200 -0.429 0.000 0.992 98 S HN 0.408 nan 8.310 nan 0.000 0.469 99 F N 2.392 122.156 119.950 -0.311 0.000 2.518 99 F HA 0.275 4.803 4.527 0.001 0.000 0.359 99 F C 0.912 176.529 175.800 -0.305 0.000 1.118 99 F CA 0.339 58.190 58.000 -0.248 0.000 1.287 99 F CB 0.659 39.584 39.000 -0.124 0.000 1.132 99 F HN 0.482 nan 8.300 nan 0.000 0.587 100 D N 1.102 121.499 120.400 -0.006 0.000 2.857 100 D HA 0.270 4.910 4.640 0.001 0.000 0.227 100 D C -0.642 175.797 176.300 0.232 0.000 1.192 100 D CA -0.418 53.662 54.000 0.133 0.000 0.857 100 D CB 1.402 42.314 40.800 0.187 0.000 1.645 100 D HN 0.420 nan 8.370 nan 0.000 0.482 101 D N 1.796 122.389 120.400 0.321 0.000 2.473 101 D HA 0.044 4.684 4.640 0.001 0.000 0.242 101 D C 0.338 176.891 176.300 0.422 0.000 1.106 101 D CA 0.266 54.475 54.000 0.347 0.000 0.854 101 D CB 0.811 41.812 40.800 0.335 0.000 1.192 101 D HN 0.528 nan 8.370 nan 0.000 0.503 102 E N 0.811 121.243 120.200 0.387 0.000 2.526 102 E HA 0.228 4.578 4.350 0.001 0.000 0.208 102 E C -0.037 176.703 176.600 0.233 0.000 0.997 102 E CA -0.114 56.461 56.400 0.291 0.000 0.961 102 E CB 1.365 31.204 29.700 0.231 0.000 1.030 102 E HN 0.116 nan 8.360 nan 0.000 0.483 103 I N 2.229 122.957 120.570 0.264 0.000 7.084 103 I HA -0.241 3.929 4.170 0.001 0.000 0.126 103 I C -0.771 175.382 176.117 0.061 0.000 1.834 103 I CA 0.500 61.802 61.300 0.003 0.000 2.040 103 I CB -0.885 37.016 38.000 -0.165 0.000 3.591 103 I HN 0.024 nan 8.210 nan 0.000 0.170 104 K N 4.691 125.227 120.400 0.227 0.000 2.395 104 K HA 0.686 5.007 4.320 0.001 0.000 0.247 104 K C -2.461 174.254 176.600 0.190 0.000 0.973 104 K CA -1.814 54.566 56.287 0.155 0.000 0.828 104 K CB 2.034 34.614 32.500 0.132 0.000 1.272 104 K HN -0.009 nan 8.250 nan 0.000 0.439 105 P HA 0.191 nan 4.420 nan 0.000 0.275 105 P C -0.777 176.425 177.300 -0.163 0.000 1.228 105 P CA 0.135 63.267 63.100 0.052 0.000 0.786 105 P CB 0.768 32.480 31.700 0.019 0.000 0.927 106 H N 0.364 119.500 119.070 0.110 0.000 2.930 106 H HA 0.186 4.742 4.556 0.001 0.000 0.371 106 H C -0.747 174.619 175.328 0.065 0.000 1.169 106 H CA -0.365 55.726 56.048 0.071 0.000 1.157 106 H CB 1.646 31.420 29.762 0.020 0.000 1.789 106 H HN 0.576 nan 8.280 nan 0.000 0.547 107 H N 2.218 121.344 119.070 0.093 0.000 2.788 107 H HA 0.364 4.921 4.556 0.001 0.000 0.254 107 H C -0.534 174.802 175.328 0.013 0.000 1.541 107 H CA -0.391 55.678 56.048 0.035 0.000 1.295 107 H CB -0.520 29.245 29.762 0.006 0.000 1.592 107 H HN 0.591 nan 8.280 nan 0.000 0.545 108 C N 1.438 120.625 119.300 -0.188 0.000 3.154 108 C HA 0.467 4.927 4.460 0.001 0.000 0.312 108 C C 0.836 175.692 174.990 -0.223 0.000 1.349 108 C CA -0.807 58.107 59.018 -0.173 0.000 1.518 108 C CB 2.059 29.716 27.740 -0.138 0.000 1.934 108 C HN 0.634 nan 8.230 nan 0.000 0.462 109 D N 0.186 120.470 120.400 -0.194 0.000 2.301 109 D HA 0.218 4.858 4.640 0.001 0.000 0.206 109 D C 0.100 176.290 176.300 -0.183 0.000 0.979 109 D CA 1.263 55.158 54.000 -0.176 0.000 0.874 109 D CB 0.530 41.243 40.800 -0.146 0.000 0.968 109 D HN 0.590 nan 8.370 nan 0.000 0.510 110 I N 1.908 122.348 120.570 -0.217 0.000 2.534 110 I HA 0.145 4.316 4.170 0.001 0.000 0.288 110 I C -1.012 174.909 176.117 -0.327 0.000 1.077 110 I CA -0.689 60.455 61.300 -0.260 0.000 1.051 110 I CB 3.128 40.974 38.000 -0.256 0.000 1.234 110 I HN -0.172 nan 8.210 nan 0.000 0.425 111 L N 7.386 128.381 121.223 -0.381 0.000 2.295 111 L HA 0.582 4.922 4.340 0.001 0.000 0.285 111 L C -1.481 175.049 176.870 -0.566 0.000 1.035 111 L CA -0.622 53.925 54.840 -0.488 0.000 0.806 111 L CB 1.614 43.333 42.059 -0.567 0.000 1.214 111 L HN 0.539 nan 8.230 nan 0.000 0.426 112 L N 6.487 127.356 121.223 -0.589 0.000 2.342 112 L HA 0.499 4.840 4.340 0.001 0.000 0.276 112 L C -0.933 175.658 176.870 -0.465 0.000 0.997 112 L CA -0.048 54.419 54.840 -0.623 0.000 0.838 112 L CB 1.108 42.670 42.059 -0.828 0.000 1.224 112 L HN 0.662 nan 8.230 nan 0.000 0.416 113 N N 3.714 122.199 118.700 -0.358 0.000 2.564 113 N HA 0.189 4.929 4.740 0.001 0.000 0.248 113 N C 0.622 176.052 175.510 -0.132 0.000 0.986 113 N CA -0.225 52.724 53.050 -0.168 0.000 0.921 113 N CB 1.724 40.158 38.487 -0.088 0.000 1.136 113 N HN 0.517 nan 8.380 nan 0.000 0.509 114 V N 0.279 120.165 119.914 -0.048 0.000 3.461 114 V HA 0.230 4.350 4.120 0.001 0.000 0.267 114 V C 0.478 176.549 176.094 -0.039 0.000 1.186 114 V CA 0.071 62.364 62.300 -0.012 0.000 1.154 114 V CB -0.664 31.193 31.823 0.057 0.000 0.802 114 V HN 0.420 nan 8.190 nan 0.000 0.474 115 N N 1.292 119.935 118.700 -0.096 0.000 2.514 115 N HA 0.404 5.145 4.740 0.001 0.000 0.277 115 N C 1.241 176.563 175.510 -0.314 0.000 1.126 115 N CA 0.631 53.606 53.050 -0.125 0.000 0.978 115 N CB 1.893 40.374 38.487 -0.010 0.000 1.106 115 N HN 0.371 nan 8.380 nan 0.000 0.461 116 A N 2.406 125.052 122.820 -0.290 0.000 2.070 116 A HA -0.203 4.117 4.320 0.001 0.000 0.220 116 A C 1.668 178.644 177.584 -1.014 0.000 1.159 116 A CA 1.092 52.832 52.037 -0.496 0.000 0.656 116 A CB -0.813 17.907 19.000 -0.467 0.000 0.800 116 A HN 0.837 nan 8.150 nan 0.000 0.453 117 Y N -0.911 118.707 120.300 -1.136 0.000 2.421 117 Y HA 0.431 4.981 4.550 0.001 0.000 0.292 117 Y C 1.051 176.706 175.900 -0.408 0.000 1.136 117 Y CA -0.401 56.998 58.100 -1.169 0.000 1.255 117 Y CB -0.842 37.294 38.460 -0.541 0.000 0.991 117 Y HN 0.262 nan 8.280 nan 0.000 0.552 118 A N 1.662 123.892 122.820 -0.983 0.000 2.354 118 A HA 0.523 4.844 4.320 0.001 0.000 0.269 118 A C -0.199 177.272 177.584 -0.189 0.000 1.109 118 A CA -0.718 50.923 52.037 -0.660 0.000 0.800 118 A CB 0.431 19.007 19.000 -0.707 0.000 1.045 118 A HN 0.465 nan 8.150 nan 0.000 0.489 119 K N 1.014 121.402 120.400 -0.020 0.000 2.375 119 K HA 0.548 4.868 4.320 0.001 0.000 0.249 119 K C 0.852 177.526 176.600 0.122 0.000 0.942 119 K CA -0.227 56.093 56.287 0.055 0.000 0.806 119 K CB 2.156 34.701 32.500 0.074 0.000 1.227 119 K HN 0.670 nan 8.250 nan 0.000 0.430 120 A N 1.115 124.000 122.820 0.108 0.000 1.940 120 A HA -0.194 4.126 4.320 0.001 0.000 0.219 120 A C 1.935 179.614 177.584 0.158 0.000 1.176 120 A CA 2.392 54.506 52.037 0.127 0.000 0.631 120 A CB -0.773 18.264 19.000 0.060 0.000 0.814 120 A HN 0.801 nan 8.150 nan 0.000 0.446 121 S N 0.317 116.081 115.700 0.106 0.000 2.440 121 S HA -0.198 4.272 4.470 0.001 0.000 0.238 121 S C 1.186 175.826 174.600 0.067 0.000 1.010 121 S CA 1.391 59.640 58.200 0.082 0.000 0.972 121 S CB -0.557 62.681 63.200 0.064 0.000 0.774 121 S HN 0.562 nan 8.310 nan 0.000 0.501 122 D N 0.671 121.103 120.400 0.053 0.000 2.263 122 D HA -0.059 4.582 4.640 0.001 0.000 0.208 122 D C 0.746 176.907 176.300 -0.232 0.000 0.971 122 D CA 1.040 54.983 54.000 -0.094 0.000 0.867 122 D CB -0.286 40.411 40.800 -0.171 0.000 0.929 122 D HN 0.633 nan 8.370 nan 0.000 0.492 123 Y N 0.827 121.146 120.300 0.031 0.000 2.485 123 Y HA 0.167 4.717 4.550 0.000 0.000 0.260 123 Y C 0.450 176.363 175.900 0.021 0.000 1.173 123 Y CA -0.346 57.770 58.100 0.028 0.000 1.252 123 Y CB 0.079 38.545 38.460 0.009 0.000 1.123 123 Y HN -0.202 nan 8.280 nan 0.000 0.524 124 E N 0.578 120.844 120.200 0.111 0.000 2.694 124 E HA 0.046 4.396 4.350 0.001 0.000 0.250 124 E C 1.205 177.841 176.600 0.060 0.000 0.963 124 E CA 1.088 57.532 56.400 0.073 0.000 0.949 124 E CB 0.133 29.861 29.700 0.047 0.000 0.911 124 E HN 0.634 nan 8.360 nan 0.000 0.500 125 G N 3.084 111.920 108.800 0.060 0.000 2.212 125 G HA2 -0.311 3.649 3.960 0.001 0.000 0.266 125 G HA3 -0.311 3.649 3.960 0.001 0.000 0.266 125 G C 0.709 175.649 174.900 0.067 0.000 0.978 125 G CA 0.391 45.522 45.100 0.052 0.000 0.632 125 G HN 0.532 nan 8.290 nan 0.000 0.537 126 L N 0.134 121.419 121.223 0.102 0.000 2.590 126 L HA 0.406 4.746 4.340 0.001 0.000 0.227 126 L C 1.134 178.097 176.870 0.155 0.000 1.099 126 L CA 0.732 55.653 54.840 0.135 0.000 0.872 126 L CB 0.447 42.616 42.059 0.183 0.000 1.088 126 L HN 0.410 nan 8.230 nan 0.000 0.479 127 V N -4.782 115.205 119.914 0.121 0.000 3.040 127 V HA 0.653 4.773 4.120 0.001 0.000 0.312 127 V C -2.461 173.641 176.094 0.013 0.000 1.115 127 V CA -2.042 60.295 62.300 0.061 0.000 0.998 127 V CB 0.923 32.755 31.823 0.015 0.000 1.042 127 V HN -0.144 nan 8.190 nan 0.000 0.433 131 C N 3.839 123.083 119.300 -0.093 0.000 2.648 131 C HA 0.167 4.628 4.460 0.001 0.000 0.419 131 C C 0.773 175.690 174.990 -0.122 0.000 1.352 131 C CA 0.083 59.027 59.018 -0.123 0.000 1.816 131 C CB -0.598 27.060 27.740 -0.135 0.000 2.598 131 C HN 0.309 nan 8.230 nan 0.000 0.598 132 E N 4.293 124.406 120.200 -0.144 0.000 2.223 132 E HA 0.348 4.698 4.350 0.001 0.000 0.282 132 E C -0.965 175.501 176.600 -0.223 0.000 1.046 132 E CA -0.241 56.068 56.400 -0.152 0.000 0.857 132 E CB 0.848 30.462 29.700 -0.144 0.000 1.055 132 E HN 0.658 nan 8.360 nan 0.000 0.409 133 V N 6.679 126.466 119.914 -0.210 0.000 2.333 133 V HA 0.304 4.424 4.120 0.001 0.000 0.274 133 V C 0.063 175.951 176.094 -0.344 0.000 1.028 133 V CA -0.483 61.644 62.300 -0.288 0.000 0.851 133 V CB 0.985 32.694 31.823 -0.189 0.000 1.000 133 V HN 0.615 nan 8.190 nan 0.000 0.456 134 R N 3.809 123.971 120.500 -0.564 0.000 2.275 134 R HA 0.622 4.962 4.340 0.001 0.000 0.326 134 R C -1.208 174.657 176.300 -0.726 0.000 0.973 134 R CA -0.303 55.186 56.100 -1.019 0.000 0.854 134 R CB 1.310 30.698 30.300 -1.521 0.000 1.156 134 R HN 0.623 nan 8.270 nan 0.000 0.487 135 C N 1.852 120.996 119.300 -0.260 0.000 2.563 135 C HA 0.902 5.362 4.460 0.001 0.000 0.314 135 C C 0.659 175.746 174.990 0.162 0.000 1.199 135 C CA -0.208 58.777 59.018 -0.056 0.000 1.564 135 C CB 1.312 29.035 27.740 -0.028 0.000 2.173 135 C HN 1.086 nan 8.230 nan 0.000 0.485 136 G N 1.335 110.161 108.800 0.043 0.000 2.483 136 G HA2 -0.110 3.850 3.960 0.001 0.000 0.521 136 G HA3 -0.110 3.850 3.960 0.001 0.000 0.521 136 G C -0.051 174.889 174.900 0.066 0.000 1.278 136 G CA 0.070 45.173 45.100 0.006 0.000 0.965 136 G HN 0.765 nan 8.290 nan 0.000 0.504 137 F N 0.954 120.849 119.950 -0.092 0.000 2.333 137 F HA 0.043 4.570 4.527 0.000 0.000 0.300 137 F C 2.776 178.518 175.800 -0.096 0.000 1.083 137 F CA 2.242 60.198 58.000 -0.074 0.000 1.395 137 F CB 0.016 38.992 39.000 -0.040 0.000 1.056 137 F HN 0.388 nan 8.300 nan 0.000 0.529 138 S N -0.702 114.905 115.700 -0.154 0.000 2.402 138 S HA -0.249 4.222 4.470 0.001 0.000 0.233 138 S C 0.919 175.139 174.600 -0.632 0.000 1.030 138 S CA 1.530 59.453 58.200 -0.462 0.000 1.003 138 S CB -0.517 62.244 63.200 -0.732 0.000 0.813 138 S HN 0.588 nan 8.310 nan 0.000 0.477 139 Y N 0.585 120.786 120.300 -0.165 0.000 2.636 139 Y HA 0.557 5.107 4.550 0.001 0.000 0.260 139 Y C 0.829 176.621 175.900 -0.180 0.000 1.177 139 Y CA -0.672 57.330 58.100 -0.163 0.000 1.209 139 Y CB -0.309 38.057 38.460 -0.157 0.000 1.166 139 Y HN 0.124 nan 8.280 nan 0.000 0.531 140 A N 1.107 123.807 122.820 -0.199 0.000 2.555 140 A HA 0.222 4.542 4.320 0.001 0.000 0.233 140 A C -0.153 177.367 177.584 -0.106 0.000 1.060 140 A CA 0.157 52.059 52.037 -0.226 0.000 0.759 140 A CB 0.038 18.710 19.000 -0.547 0.000 0.995 140 A HN 0.504 nan 8.150 nan 0.000 0.506 141 L N 3.318 124.513 121.223 -0.046 0.000 2.360 141 L HA 0.377 4.717 4.340 0.001 0.000 0.265 141 L C -0.717 176.139 176.870 -0.023 0.000 1.066 141 L CA 0.151 55.003 54.840 0.021 0.000 0.929 141 L CB 0.031 42.148 42.059 0.097 0.000 1.306 141 L HN 0.548 nan 8.230 nan 0.000 0.434 142 I N 2.250 122.818 120.570 -0.004 0.000 2.378 142 I HA 0.369 4.539 4.170 0.001 0.000 0.291 142 I C 0.492 176.701 176.117 0.153 0.000 0.992 142 I CA -0.665 60.585 61.300 -0.084 0.000 1.154 142 I CB 1.610 39.415 38.000 -0.324 0.000 1.315 142 I HN 0.476 nan 8.210 nan 0.000 0.448 143 R N 2.974 123.585 120.500 0.185 0.000 2.734 143 R HA -0.036 4.304 4.340 0.001 0.000 0.266 143 R C 1.065 177.594 176.300 0.382 0.000 1.044 143 R CA -0.137 56.133 56.100 0.284 0.000 1.128 143 R CB 0.532 31.007 30.300 0.292 0.000 1.010 143 R HN 0.532 nan 8.270 nan 0.000 0.461 144 E N 2.131 122.506 120.200 0.290 0.000 2.118 144 E HA -0.251 4.100 4.350 0.001 0.000 0.195 144 E C 1.436 178.188 176.600 0.252 0.000 0.992 144 E CA 2.126 58.712 56.400 0.310 0.000 0.804 144 E CB 0.030 29.816 29.700 0.143 0.000 0.741 144 E HN 0.698 nan 8.360 nan 0.000 0.458 145 E N -0.831 119.431 120.200 0.102 0.000 2.187 145 E HA -0.254 4.096 4.350 0.001 0.000 0.199 145 E C 1.815 178.329 176.600 -0.144 0.000 1.004 145 E CA 1.474 57.829 56.400 -0.076 0.000 0.813 145 E CB -0.712 28.849 29.700 -0.232 0.000 0.736 145 E HN 0.355 nan 8.360 nan 0.000 0.468 146 F N 0.126 120.053 119.950 -0.038 0.000 2.206 146 F HA -0.024 4.504 4.527 0.000 0.000 0.298 146 F C 1.902 177.613 175.800 -0.148 0.000 1.090 146 F CA 1.022 58.939 58.000 -0.139 0.000 1.323 146 F CB -0.382 38.465 39.000 -0.255 0.000 1.028 146 F HN -0.046 nan 8.300 nan 0.000 0.492 147 Y N 0.295 120.700 120.300 0.174 0.000 2.181 147 Y HA -0.249 4.301 4.550 0.001 0.000 0.288 147 Y C 2.472 178.404 175.900 0.055 0.000 1.146 147 Y CA 1.384 59.543 58.100 0.099 0.000 1.164 147 Y CB -0.852 37.648 38.460 0.067 0.000 0.982 147 Y HN 0.074 nan 8.280 nan 0.000 0.515 148 Q N -0.182 119.722 119.800 0.174 0.000 2.050 148 Q HA -0.250 4.090 4.340 0.001 0.000 0.202 148 Q C 2.120 178.141 176.000 0.035 0.000 0.980 148 Q CA 1.817 57.667 55.803 0.077 0.000 0.840 148 Q CB -0.189 28.569 28.738 0.033 0.000 0.898 148 Q HN 0.318 nan 8.270 nan 0.000 0.424 149 E N 0.697 120.894 120.200 -0.006 0.000 2.150 149 E HA -0.096 4.254 4.350 0.001 0.000 0.193 149 E C 1.702 178.305 176.600 0.005 0.000 0.985 149 E CA 1.065 57.443 56.400 -0.035 0.000 0.814 149 E CB -0.237 29.390 29.700 -0.121 0.000 0.752 149 E HN 0.347 nan 8.360 nan 0.000 0.466 150 A N 0.550 123.394 122.820 0.040 0.000 2.084 150 A HA -0.222 4.099 4.320 0.001 0.000 0.221 150 A C 1.853 179.468 177.584 0.053 0.000 1.161 150 A CA 1.681 53.752 52.037 0.057 0.000 0.653 150 A CB -0.383 18.664 19.000 0.080 0.000 0.802 150 A HN 0.212 nan 8.150 nan 0.000 0.457 151 K N -0.126 120.303 120.400 0.048 0.000 2.361 151 K HA 0.060 4.380 4.320 0.001 0.000 0.196 151 K C -0.098 176.516 176.600 0.024 0.000 1.039 151 K CA 0.177 56.488 56.287 0.040 0.000 1.001 151 K CB 0.234 32.760 32.500 0.042 0.000 0.795 151 K HN 0.414 nan 8.250 nan 0.000 0.495 152 E N 1.481 121.690 120.200 0.015 0.000 2.313 152 E HA 0.126 4.476 4.350 0.001 0.000 0.272 152 E C -0.504 176.099 176.600 0.006 0.000 1.038 152 E CA -0.205 56.198 56.400 0.005 0.000 0.863 152 E CB 0.790 30.486 29.700 -0.006 0.000 1.060 152 E HN 0.004 nan 8.360 nan 0.000 0.402 153 N N 2.584 121.286 118.700 0.003 0.000 2.706 153 N HA 0.163 4.903 4.740 0.001 0.000 0.240 153 N C -0.668 174.841 175.510 -0.003 0.000 1.039 153 N CA -0.437 52.614 53.050 0.003 0.000 0.888 153 N CB 0.806 39.295 38.487 0.004 0.000 1.128 153 N HN 0.035 nan 8.380 nan 0.000 0.512 154 R N 1.056 121.552 120.500 -0.005 0.000 2.357 154 R HA 0.266 4.607 4.340 0.001 0.000 0.296 154 R C 0.457 176.750 176.300 -0.011 0.000 1.052 154 R CA -0.431 55.664 56.100 -0.009 0.000 0.988 154 R CB 1.308 31.601 30.300 -0.012 0.000 1.025 154 R HN 0.273 nan 8.270 nan 0.000 0.469 155 K N 2.375 122.765 120.400 -0.016 0.000 2.401 155 K HA 0.041 4.361 4.320 0.001 0.000 0.278 155 K C 0.121 176.702 176.600 -0.033 0.000 1.018 155 K CA 0.059 56.332 56.287 -0.024 0.000 0.981 155 K CB 0.574 33.057 32.500 -0.027 0.000 0.933 155 K HN 0.044 nan 8.250 nan 0.000 0.477 156 K N 3.210 123.588 120.400 -0.037 0.000 2.297 156 K HA 0.085 4.405 4.320 0.001 0.000 0.286 156 K C 0.368 176.909 176.600 -0.098 0.000 1.053 156 K CA -0.149 56.112 56.287 -0.042 0.000 0.940 156 K CB 1.133 33.615 32.500 -0.031 0.000 1.019 156 K HN 0.387 nan 8.250 nan 0.000 0.475 157 K N 1.754 122.050 120.400 -0.172 0.000 2.391 157 K HA 0.135 4.455 4.320 0.001 0.000 0.197 157 K C -0.101 176.111 176.600 -0.647 0.000 1.087 157 K CA 0.385 56.414 56.287 -0.429 0.000 1.012 157 K CB 0.496 32.631 32.500 -0.609 0.000 0.925 157 K HN 0.456 nan 8.250 nan 0.000 0.547 158 Y N 0.399 120.719 120.300 0.032 0.000 2.462 158 Y HA 0.260 4.810 4.550 0.001 0.000 0.346 158 Y C 0.931 176.822 175.900 -0.015 0.000 0.976 158 Y CA -0.969 57.164 58.100 0.056 0.000 1.044 158 Y CB 1.805 40.340 38.460 0.124 0.000 1.230 158 Y HN -0.181 nan 8.280 nan 0.000 0.455 159 D N 1.741 122.195 120.400 0.090 0.000 2.149 159 D HA -0.041 4.600 4.640 0.001 0.000 0.201 159 D C -0.402 175.617 176.300 -0.469 0.000 0.972 159 D CA 1.697 55.571 54.000 -0.210 0.000 0.835 159 D CB 0.266 40.950 40.800 -0.194 0.000 0.966 159 D HN 0.269 nan 8.370 nan 0.000 0.476 160 F N -0.698 119.374 119.950 0.202 0.000 2.569 160 F HA 0.329 4.856 4.527 0.001 0.000 0.312 160 F C -0.630 175.286 175.800 0.193 0.000 1.109 160 F CA -1.302 56.803 58.000 0.174 0.000 0.919 160 F CB 2.025 41.087 39.000 0.105 0.000 1.211 160 F HN -0.323 nan 8.300 nan 0.000 0.446 161 F N 4.888 124.966 119.950 0.214 0.000 2.426 161 F HA 0.743 5.271 4.527 0.001 0.000 0.348 161 F C -1.155 174.697 175.800 0.086 0.000 1.124 161 F CA -0.806 57.234 58.000 0.067 0.000 1.008 161 F CB 0.689 39.691 39.000 0.003 0.000 1.139 161 F HN 0.283 nan 8.300 nan 0.000 0.452 162 I N 7.277 127.494 120.570 -0.588 0.000 2.339 162 I HA 0.396 4.566 4.170 0.001 0.000 0.290 162 I C -0.423 175.206 176.117 -0.814 0.000 0.994 162 I CA -0.483 60.520 61.300 -0.495 0.000 1.191 162 I CB 1.316 39.152 38.000 -0.275 0.000 1.343 162 I HN 0.716 nan 8.210 nan 0.000 0.458 166 G N -1.021 107.693 108.800 -0.143 0.000 2.408 166 G HA2 0.179 4.139 3.960 0.001 0.000 0.217 166 G HA3 0.179 4.139 3.960 0.001 0.000 0.217 166 G C 1.527 176.233 174.900 -0.324 0.000 1.150 166 G CA 3.198 48.220 45.100 -0.130 0.000 0.776 166 G HN 1.508 nan 8.290 nan 0.000 0.542 167 T N -3.659 110.636 114.554 -0.431 0.000 3.075 167 T HA 0.168 4.519 4.350 0.001 0.000 0.251 167 T C 0.709 175.264 174.700 -0.241 0.000 0.979 167 T CA 0.778 62.623 62.100 -0.425 0.000 1.033 167 T CB 0.222 68.740 68.868 -0.582 0.000 1.104 167 T HN 0.137 nan 8.240 nan 0.000 0.473 168 D N 0.718 120.968 120.400 -0.250 0.000 2.737 168 D HA -0.157 4.483 4.640 0.001 0.000 0.238 168 D C 0.528 176.832 176.300 0.007 0.000 1.157 168 D CA 0.451 54.391 54.000 -0.101 0.000 0.694 168 D CB -1.764 38.992 40.800 -0.074 0.000 1.021 168 D HN 0.590 nan 8.370 nan 0.000 0.420 169 I N 0.586 121.159 120.570 0.005 0.000 2.335 169 I HA -0.244 3.927 4.170 0.001 0.000 0.251 169 I C 2.016 178.148 176.117 0.025 0.000 1.129 169 I CA 1.238 62.543 61.300 0.009 0.000 1.402 169 I CB 0.087 38.076 38.000 -0.018 0.000 1.069 169 I HN 0.161 nan 8.210 nan 0.000 0.424 170 K N 0.425 120.868 120.400 0.071 0.000 2.459 170 K HA -0.048 4.273 4.320 0.001 0.000 0.193 170 K C 0.639 177.301 176.600 0.103 0.000 1.030 170 K CA 0.381 56.653 56.287 -0.024 0.000 1.026 170 K CB -0.134 32.246 32.500 -0.200 0.000 0.809 170 K HN 0.271 nan 8.250 nan 0.000 0.504 171 N N 1.252 119.994 118.700 0.069 0.000 2.727 171 N HA -0.190 4.551 4.740 0.001 0.000 0.249 171 N C 0.266 175.718 175.510 -0.096 0.000 1.048 171 N CA 0.289 53.354 53.050 0.024 0.000 0.714 171 N CB -1.360 37.170 38.487 0.071 0.000 0.959 171 N HN 0.230 nan 8.380 nan 0.000 0.544 172 L N -1.173 119.934 121.223 -0.194 0.000 2.141 172 L HA -0.120 4.220 4.340 0.001 0.000 0.209 172 L C 2.091 178.727 176.870 -0.389 0.000 1.094 172 L CA 1.318 55.871 54.840 -0.478 0.000 0.763 172 L CB -0.506 41.169 42.059 -0.641 0.000 0.908 172 L HN 0.217 nan 8.230 nan 0.000 0.437 173 S N 0.563 116.118 115.700 -0.241 0.000 2.383 173 S HA -0.202 4.269 4.470 0.001 0.000 0.229 173 S C 1.871 176.329 174.600 -0.236 0.000 1.030 173 S CA 1.486 59.557 58.200 -0.216 0.000 1.002 173 S CB -0.339 62.766 63.200 -0.158 0.000 0.829 173 S HN 0.289 nan 8.310 nan 0.000 0.467 174 L N 1.817 122.892 121.223 -0.246 0.000 2.027 174 L HA -0.026 4.314 4.340 0.001 0.000 0.206 174 L C 2.425 179.051 176.870 -0.408 0.000 1.074 174 L CA 1.792 56.436 54.840 -0.327 0.000 0.745 174 L CB -0.842 41.060 42.059 -0.262 0.000 0.898 174 L HN 0.178 nan 8.230 nan 0.000 0.433 175 Q N -0.027 119.538 119.800 -0.392 0.000 2.084 175 Q HA -0.209 4.132 4.340 0.001 0.000 0.202 175 Q C 2.265 178.096 176.000 -0.281 0.000 0.978 175 Q CA 2.405 57.984 55.803 -0.373 0.000 0.844 175 Q CB -0.263 28.099 28.738 -0.627 0.000 0.898 175 Q HN 0.694 nan 8.270 nan 0.000 0.426 176 I N 0.435 120.825 120.570 -0.299 0.000 2.202 176 I HA -0.252 3.918 4.170 0.001 0.000 0.242 176 I C 2.455 178.447 176.117 -0.209 0.000 1.091 176 I CA 1.091 62.254 61.300 -0.229 0.000 1.368 176 I CB -0.444 37.407 38.000 -0.248 0.000 1.058 176 I HN 0.133 nan 8.210 nan 0.000 0.410 177 A N -0.472 122.224 122.820 -0.206 0.000 1.933 177 A HA -0.222 4.099 4.320 0.001 0.000 0.218 177 A C 2.466 180.001 177.584 -0.080 0.000 1.175 177 A CA 2.101 54.065 52.037 -0.120 0.000 0.628 177 A CB -0.764 18.211 19.000 -0.040 0.000 0.814 177 A HN 0.376 nan 8.150 nan 0.000 0.444 178 S N -0.105 115.459 115.700 -0.228 0.000 2.423 178 S HA -0.161 4.310 4.470 0.001 0.000 0.231 178 S C 1.791 176.380 174.600 -0.017 0.000 1.014 178 S CA 1.510 59.601 58.200 -0.181 0.000 0.965 178 S CB -0.313 62.570 63.200 -0.529 0.000 0.785 178 S HN 0.826 nan 8.310 nan 0.000 0.495 179 E N -0.203 119.956 120.200 -0.068 0.000 2.460 179 E HA 0.193 4.543 4.350 0.001 0.000 0.200 179 E C 0.216 176.783 176.600 -0.055 0.000 1.011 179 E CA -0.265 56.113 56.400 -0.038 0.000 0.912 179 E CB -0.119 29.560 29.700 -0.036 0.000 0.953 179 E HN 0.391 nan 8.360 nan 0.000 0.494 180 L N 2.564 123.727 121.223 -0.100 0.000 2.461 180 L HA 0.243 4.584 4.340 0.001 0.000 0.272 180 L C -2.032 174.814 176.870 -0.041 0.000 1.197 180 L CA -2.133 52.629 54.840 -0.129 0.000 0.836 180 L CB 0.175 42.085 42.059 -0.248 0.000 1.105 180 L HN -0.045 nan 8.230 nan 0.000 0.477 181 P HA -0.024 nan 4.420 nan 0.000 0.265 181 P C -0.267 177.059 177.300 0.043 0.000 1.187 181 P CA -0.101 63.024 63.100 0.041 0.000 0.766 181 P CB 0.394 32.140 31.700 0.076 0.000 0.820 182 K N 1.007 121.428 120.400 0.035 0.000 2.486 182 K HA -0.014 4.306 4.320 0.001 0.000 0.194 182 K C 1.277 177.914 176.600 0.062 0.000 1.033 182 K CA 0.971 57.275 56.287 0.029 0.000 1.004 182 K CB -0.924 31.610 32.500 0.056 0.000 0.798 182 K HN 0.556 nan 8.250 nan 0.000 0.495 183 T N -1.402 113.195 114.554 0.071 0.000 3.129 183 T HA 0.116 4.466 4.350 0.001 0.000 0.251 183 T C 0.634 175.393 174.700 0.098 0.000 1.117 183 T CA -0.077 62.068 62.100 0.075 0.000 1.034 183 T CB 0.226 69.133 68.868 0.065 0.000 0.968 183 T HN -0.201 nan 8.240 nan 0.000 0.526 184 K N 1.721 122.202 120.400 0.135 0.000 2.156 184 K HA 0.486 4.806 4.320 0.001 0.000 0.271 184 K C -0.284 176.441 176.600 0.209 0.000 0.995 184 K CA -0.734 55.677 56.287 0.206 0.000 0.890 184 K CB 1.740 34.465 32.500 0.374 0.000 1.073 184 K HN 0.321 nan 8.250 nan 0.000 0.454 185 I N 4.509 125.202 120.570 0.204 0.000 2.337 185 I HA 0.245 4.416 4.170 0.001 0.000 0.291 185 I C 0.251 176.582 176.117 0.356 0.000 1.046 185 I CA -0.166 61.273 61.300 0.232 0.000 1.324 185 I CB 0.264 38.360 38.000 0.160 0.000 1.409 185 I HN 0.267 nan 8.210 nan 0.000 0.494 186 I N 5.745 126.513 120.570 0.328 0.000 2.465 186 I HA 0.312 4.482 4.170 0.001 0.000 0.291 186 I C -0.087 176.141 176.117 0.185 0.000 1.014 186 I CA -0.406 61.061 61.300 0.278 0.000 1.093 186 I CB 2.055 40.161 38.000 0.177 0.000 1.267 186 I HN 0.560 nan 8.210 nan 0.000 0.431 187 S N 6.692 122.402 115.700 0.016 0.000 2.475 187 S HA 0.780 5.251 4.470 0.001 0.000 0.298 187 S C -0.677 173.860 174.600 -0.105 0.000 1.119 187 S CA -0.718 57.423 58.200 -0.097 0.000 1.085 187 S CB 1.587 64.488 63.200 -0.499 0.000 1.028 187 S HN 0.448 nan 8.310 nan 0.000 0.489 188 I N 1.913 122.456 120.570 -0.046 0.000 2.436 188 I HA 0.599 4.769 4.170 0.001 0.000 0.289 188 I C -0.103 175.969 176.117 -0.076 0.000 1.010 188 I CA -0.983 60.214 61.300 -0.171 0.000 1.098 188 I CB 1.901 39.836 38.000 -0.108 0.000 1.266 188 I HN 0.848 nan 8.210 nan 0.000 0.434 189 A N 4.350 127.031 122.820 -0.231 0.000 2.288 189 A HA 0.830 5.150 4.320 0.001 0.000 0.320 189 A C -0.311 177.252 177.584 -0.036 0.000 1.217 189 A CA -0.365 51.659 52.037 -0.023 0.000 0.840 189 A CB 1.408 20.462 19.000 0.091 0.000 1.179 189 A HN 0.674 nan 8.150 nan 0.000 0.504 190 T N 0.346 114.918 114.554 0.029 0.000 2.816 190 T HA 0.627 4.978 4.350 0.001 0.000 0.299 190 T C -0.004 174.730 174.700 0.057 0.000 1.230 190 T CA 0.188 62.295 62.100 0.011 0.000 1.007 190 T CB 1.281 70.133 68.868 -0.026 0.000 1.289 190 T HN 1.417 nan 8.240 nan 0.000 0.508 191 S N 0.605 116.336 115.700 0.051 0.000 2.672 191 S HA 0.377 4.847 4.470 0.001 0.000 0.276 191 S C 1.501 176.146 174.600 0.075 0.000 1.207 191 S CA 0.188 58.444 58.200 0.094 0.000 1.002 191 S CB 1.130 64.430 63.200 0.168 0.000 0.998 191 S HN 0.970 nan 8.310 nan 0.000 0.542 192 S N 0.400 116.151 115.700 0.085 0.000 2.547 192 S HA -0.034 4.436 4.470 0.001 0.000 0.235 192 S C 1.460 176.102 174.600 0.070 0.000 0.980 192 S CA 0.739 58.978 58.200 0.065 0.000 0.941 192 S CB -0.561 62.673 63.200 0.057 0.000 0.763 192 S HN 0.650 nan 8.310 nan 0.000 0.532 193 S N 1.853 117.616 115.700 0.105 0.000 2.593 193 S HA 0.184 4.655 4.470 0.001 0.000 0.217 193 S C 0.556 175.181 174.600 0.041 0.000 0.966 193 S CA -0.436 57.834 58.200 0.118 0.000 0.914 193 S CB -0.643 62.727 63.200 0.284 0.000 0.776 193 S HN 0.601 nan 8.310 nan 0.000 0.523 194 N N 3.002 121.710 118.700 0.013 0.000 2.440 194 N HA 0.038 4.779 4.740 0.001 0.000 0.265 194 N C -1.649 173.858 175.510 -0.005 0.000 1.239 194 N CA -1.206 51.829 53.050 -0.024 0.000 0.909 194 N CB 1.329 39.803 38.487 -0.022 0.000 1.066 194 N HN 0.162 nan 8.380 nan 0.000 0.474 195 P HA -0.031 nan 4.420 nan 0.000 0.230 195 P C -0.248 177.061 177.300 0.016 0.000 1.158 195 P CA 0.904 64.009 63.100 0.009 0.000 0.769 195 P CB 0.437 32.143 31.700 0.010 0.000 0.807 196 N N -0.544 118.163 118.700 0.012 0.000 2.338 196 N HA 0.065 4.805 4.740 0.001 0.000 0.251 196 N C 1.250 176.769 175.510 0.015 0.000 1.199 196 N CA -0.270 52.791 53.050 0.018 0.000 0.879 196 N CB 0.300 38.799 38.487 0.021 0.000 1.159 196 N HN 0.029 nan 8.380 nan 0.000 0.514 197 L N 1.679 122.910 121.223 0.014 0.000 2.012 197 L HA -0.126 4.214 4.340 0.001 0.000 0.210 197 L C 2.043 178.928 176.870 0.025 0.000 1.073 197 L CA 1.955 56.806 54.840 0.017 0.000 0.748 197 L CB -0.230 41.840 42.059 0.019 0.000 0.891 197 L HN -0.012 nan 8.230 nan 0.000 0.431 198 K N -0.600 119.816 120.400 0.026 0.000 2.063 198 K HA -0.262 4.059 4.320 0.001 0.000 0.208 198 K C 2.224 178.850 176.600 0.043 0.000 1.048 198 K CA 1.841 58.146 56.287 0.030 0.000 0.928 198 K CB -0.207 32.309 32.500 0.026 0.000 0.713 198 K HN 0.321 nan 8.250 nan 0.000 0.442 199 K N 0.987 121.414 120.400 0.045 0.000 2.057 199 K HA -0.158 4.163 4.320 0.001 0.000 0.207 199 K C 2.124 178.779 176.600 0.092 0.000 1.049 199 K CA 0.878 57.202 56.287 0.062 0.000 0.931 199 K CB -0.083 32.445 32.500 0.046 0.000 0.714 199 K HN -0.044 nan 8.250 nan 0.000 0.440 200 L N 1.788 123.050 121.223 0.066 0.000 2.046 200 L HA -0.195 4.145 4.340 0.001 0.000 0.208 200 L C 2.166 179.109 176.870 0.122 0.000 1.077 200 L CA 1.718 56.611 54.840 0.088 0.000 0.747 200 L CB -0.402 41.677 42.059 0.033 0.000 0.896 200 L HN 0.278 nan 8.230 nan 0.000 0.432 201 Q N -0.918 118.926 119.800 0.073 0.000 2.084 201 Q HA -0.234 4.107 4.340 0.001 0.000 0.202 201 Q C 2.205 178.242 176.000 0.062 0.000 0.978 201 Q CA 1.779 57.613 55.803 0.051 0.000 0.844 201 Q CB -0.149 28.605 28.738 0.026 0.000 0.898 201 Q HN 0.477 nan 8.270 nan 0.000 0.426 202 K N 0.097 120.544 120.400 0.079 0.000 2.063 202 K HA -0.170 4.150 4.320 0.001 0.000 0.208 202 K C 1.849 178.511 176.600 0.104 0.000 1.048 202 K CA 1.359 57.691 56.287 0.074 0.000 0.928 202 K CB -0.254 32.295 32.500 0.081 0.000 0.713 202 K HN 0.127 nan 8.250 nan 0.000 0.442 203 F N 1.502 121.474 119.950 0.037 0.000 2.134 203 F HA -0.225 4.302 4.527 0.001 0.000 0.299 203 F C 2.200 178.075 175.800 0.126 0.000 1.097 203 F CA 1.375 59.424 58.000 0.082 0.000 1.264 203 F CB -0.169 38.873 39.000 0.070 0.000 1.001 203 F HN -0.008 nan 8.300 nan 0.000 0.479 204 A N 0.087 122.953 122.820 0.077 0.000 1.940 204 A HA -0.280 4.041 4.320 0.001 0.000 0.219 204 A C 2.196 179.737 177.584 -0.072 0.000 1.176 204 A CA 1.990 54.023 52.037 -0.007 0.000 0.631 204 A CB -0.859 18.161 19.000 0.033 0.000 0.814 204 A HN 0.476 nan 8.150 nan 0.000 0.446 205 K N -0.338 120.023 120.400 -0.064 0.000 2.209 205 K HA 0.007 4.327 4.320 0.001 0.000 0.204 205 K C 1.595 178.104 176.600 -0.152 0.000 1.048 205 K CA 1.003 57.242 56.287 -0.080 0.000 0.940 205 K CB -0.299 32.172 32.500 -0.049 0.000 0.729 205 K HN 0.498 nan 8.250 nan 0.000 0.451 206 L N 0.351 121.421 121.223 -0.254 0.000 2.376 206 L HA -0.077 4.263 4.340 0.001 0.000 0.219 206 L C 0.933 177.393 176.870 -0.682 0.000 1.133 206 L CA 0.386 54.956 54.840 -0.450 0.000 0.816 206 L CB -0.295 41.432 42.059 -0.554 0.000 0.933 206 L HN 0.261 nan 8.230 nan 0.000 0.449 207 H N -1.222 117.689 119.070 -0.266 0.000 2.824 207 H HA 0.243 4.799 4.556 0.000 0.000 0.345 207 H C 0.073 175.331 175.328 -0.116 0.000 1.252 207 H CA -0.417 55.506 56.048 -0.207 0.000 1.246 207 H CB 1.398 30.983 29.762 -0.295 0.000 1.908 207 H HN -0.063 nan 8.280 nan 0.000 0.601 208 N N -0.299 118.444 118.700 0.071 0.000 2.171 208 N HA -0.101 4.640 4.740 0.001 0.000 0.212 208 N C 0.208 175.750 175.510 0.054 0.000 1.184 208 N CA -0.074 52.998 53.050 0.037 0.000 0.888 208 N CB 0.146 38.648 38.487 0.023 0.000 1.038 208 N HN 0.491 nan 8.380 nan 0.000 0.517 209 N N 0.409 119.151 118.700 0.070 0.000 2.184 209 N HA 0.145 4.885 4.740 0.001 0.000 0.206 209 N C -0.537 175.033 175.510 0.099 0.000 1.151 209 N CA -0.213 52.887 53.050 0.083 0.000 0.878 209 N CB 0.862 39.397 38.487 0.079 0.000 1.014 209 N HN 0.179 nan 8.380 nan 0.000 0.512 210 I N 1.087 121.699 120.570 0.070 0.000 2.389 210 I HA 0.320 4.490 4.170 0.001 0.000 0.288 210 I C -0.228 175.908 176.117 0.033 0.000 0.999 210 I CA -0.765 60.576 61.300 0.068 0.000 1.129 210 I CB 1.890 39.928 38.000 0.063 0.000 1.288 210 I HN -0.119 nan 8.210 nan 0.000 0.444 211 R N 7.063 127.578 120.500 0.026 0.000 2.437 211 R HA 0.630 4.970 4.340 0.001 0.000 0.310 211 R C -1.481 174.671 176.300 -0.246 0.000 0.955 211 R CA -0.568 55.459 56.100 -0.122 0.000 0.851 211 R CB 1.124 31.392 30.300 -0.053 0.000 1.161 211 R HN 0.604 nan 8.270 nan 0.000 0.446 212 L N 5.123 126.151 121.223 -0.324 0.000 2.307 212 L HA 0.479 4.819 4.340 0.001 0.000 0.282 212 L C -0.840 175.735 176.870 -0.491 0.000 1.051 212 L CA -0.577 54.113 54.840 -0.250 0.000 0.804 212 L CB 1.076 43.063 42.059 -0.119 0.000 1.197 212 L HN 0.595 nan 8.230 nan 0.000 0.431 213 F N 3.417 123.331 119.950 -0.060 0.000 2.445 213 F HA 0.493 5.020 4.527 0.000 0.000 0.348 213 F C 0.054 175.870 175.800 0.027 0.000 1.125 213 F CA -0.374 57.602 58.000 -0.040 0.000 0.983 213 F CB 1.355 40.237 39.000 -0.197 0.000 1.198 213 F HN 0.202 nan 8.300 nan 0.000 0.436 214 I N 3.657 124.340 120.570 0.188 0.000 2.354 214 I HA 0.253 4.424 4.170 0.001 0.000 0.292 214 I C -0.417 175.801 176.117 0.167 0.000 0.989 214 I CA -0.667 60.717 61.300 0.139 0.000 1.188 214 I CB 1.154 39.200 38.000 0.077 0.000 1.342 214 I HN 0.527 nan 8.210 nan 0.000 0.457 215 D N 3.350 123.839 120.400 0.148 0.000 2.704 215 D HA -0.265 4.375 4.640 0.001 0.000 0.232 215 D C 0.012 176.403 176.300 0.152 0.000 1.183 215 D CA 0.894 54.971 54.000 0.128 0.000 0.647 215 D CB -1.172 39.678 40.800 0.083 0.000 1.013 215 D HN 0.557 nan 8.370 nan 0.000 0.415 216 H N 0.622 119.754 119.070 0.102 0.000 2.764 216 H HA 0.106 4.663 4.556 0.000 0.000 0.341 216 H C 1.282 176.631 175.328 0.036 0.000 1.072 216 H CA 0.358 56.463 56.048 0.094 0.000 1.444 216 H CB 0.921 30.750 29.762 0.111 0.000 1.458 216 H HN -0.152 nan 8.280 nan 0.000 0.572 217 E N 2.595 122.527 120.200 -0.448 0.000 2.371 217 E HA -0.066 4.284 4.350 0.001 0.000 0.194 217 E C 0.077 176.493 176.600 -0.308 0.000 1.012 217 E CA 0.417 56.643 56.400 -0.290 0.000 0.860 217 E CB 0.193 29.761 29.700 -0.220 0.000 0.811 217 E HN 0.462 nan 8.360 nan 0.000 0.502 218 N N 0.384 118.798 118.700 -0.477 0.000 2.813 218 N HA 0.192 4.932 4.740 0.001 0.000 0.282 218 N C 0.444 175.941 175.510 -0.022 0.000 1.748 218 N CA -0.057 52.850 53.050 -0.238 0.000 0.860 218 N CB -0.156 38.212 38.487 -0.199 0.000 1.204 218 N HN -0.036 nan 8.380 nan 0.000 0.490 219 I N 0.507 121.064 120.570 -0.021 0.000 2.361 219 I HA -0.203 3.967 4.170 0.001 0.000 0.251 219 I C 2.122 178.079 176.117 -0.267 0.000 1.133 219 I CA 0.976 62.265 61.300 -0.018 0.000 1.413 219 I CB 0.162 38.237 38.000 0.125 0.000 1.073 219 I HN 0.437 nan 8.210 nan 0.000 0.424 220 A N 0.454 122.957 122.820 -0.528 0.000 1.908 220 A HA -0.314 4.006 4.320 0.001 0.000 0.218 220 A C 2.358 179.757 177.584 -0.309 0.000 1.181 220 A CA 2.206 53.893 52.037 -0.584 0.000 0.627 220 A CB -0.558 17.831 19.000 -1.018 0.000 0.818 220 A HN 0.395 nan 8.150 nan 0.000 0.445 221 K N -0.698 119.555 120.400 -0.246 0.000 2.097 221 K HA 0.030 4.350 4.320 0.001 0.000 0.205 221 K C 0.833 177.335 176.600 -0.164 0.000 1.050 221 K CA 0.218 56.414 56.287 -0.152 0.000 0.938 221 K CB -0.321 32.125 32.500 -0.089 0.000 0.718 221 K HN 0.479 nan 8.250 nan 0.000 0.442 225 E N -0.198 119.994 120.200 -0.013 0.000 2.419 225 E HA 0.339 4.689 4.350 0.001 0.000 0.190 225 E C -0.581 176.096 176.600 0.130 0.000 1.040 225 E CA -0.099 56.329 56.400 0.047 0.000 0.900 225 E CB 0.366 30.098 29.700 0.053 0.000 1.054 225 E HN -0.024 nan 8.360 nan 0.000 0.462 226 S N 0.890 116.655 115.700 0.110 0.000 2.501 226 S HA 0.226 4.696 4.470 0.001 0.000 0.301 226 S C 0.480 175.125 174.600 0.075 0.000 1.096 226 S CA -0.863 57.435 58.200 0.164 0.000 1.063 226 S CB 1.512 64.843 63.200 0.218 0.000 1.042 226 S HN 0.144 nan 8.310 nan 0.000 0.494 227 N N 1.541 120.254 118.700 0.023 0.000 2.106 227 N HA -0.039 4.701 4.740 0.001 0.000 0.188 227 N C 0.311 175.812 175.510 -0.015 0.000 1.029 227 N CA 1.252 54.280 53.050 -0.037 0.000 0.848 227 N CB -0.043 38.367 38.487 -0.127 0.000 1.007 227 N HN 0.462 nan 8.380 nan 0.000 0.423 228 K N 0.359 120.744 120.400 -0.025 0.000 2.443 228 K HA 0.430 4.750 4.320 0.001 0.000 0.252 228 K C -1.395 175.370 176.600 0.275 0.000 0.933 228 K CA -0.386 55.958 56.287 0.095 0.000 0.792 228 K CB 1.331 33.834 32.500 0.006 0.000 1.185 228 K HN -0.135 nan 8.250 nan 0.000 0.425 229 L N 4.912 126.344 121.223 0.348 0.000 2.334 229 L HA 0.610 4.950 4.340 0.001 0.000 0.275 229 L C -0.252 176.853 176.870 0.391 0.000 1.036 229 L CA -1.104 53.987 54.840 0.419 0.000 0.807 229 L CB 1.352 43.641 42.059 0.383 0.000 1.231 229 L HN 0.545 nan 8.230 nan 0.000 0.438 230 I N 4.183 124.934 120.570 0.303 0.000 2.448 230 I HA 0.425 4.596 4.170 0.001 0.000 0.281 230 I C -0.449 175.730 176.117 0.102 0.000 1.027 230 I CA -0.296 61.114 61.300 0.183 0.000 1.111 230 I CB 1.419 39.468 38.000 0.082 0.000 1.236 230 I HN 0.505 nan 8.210 nan 0.000 0.452 231 I N 2.294 122.934 120.570 0.116 0.000 2.934 231 I HA 0.653 4.823 4.170 0.001 0.000 0.306 231 I C 0.292 176.430 176.117 0.036 0.000 1.110 231 I CA -0.737 60.594 61.300 0.052 0.000 1.019 231 I CB 2.202 40.211 38.000 0.016 0.000 1.227 231 I HN 0.484 nan 8.210 nan 0.000 0.434 232 S N 2.680 118.383 115.700 0.004 0.000 2.584 232 S HA 0.509 4.979 4.470 0.001 0.000 0.270 232 S C 0.568 175.176 174.600 0.013 0.000 1.346 232 S CA -0.191 58.027 58.200 0.029 0.000 1.018 232 S CB 1.339 64.509 63.200 -0.051 0.000 0.899 232 S HN 1.031 nan 8.310 nan 0.000 0.542 233 A N 1.444 124.294 122.820 0.049 0.000 3.197 233 A HA 0.527 4.847 4.320 0.001 0.000 0.263 233 A C 0.967 178.580 177.584 0.049 0.000 1.524 233 A CA -0.098 51.974 52.037 0.057 0.000 1.176 233 A CB -1.343 17.706 19.000 0.081 0.000 1.096 233 A HN 1.047 nan 8.150 nan 0.000 0.655 234 S N -1.030 114.670 115.700 -0.000 0.000 4.286 234 S HA 0.231 4.701 4.470 0.001 0.000 0.205 234 S C 1.701 176.278 174.600 -0.039 0.000 1.133 234 S CA 0.618 58.816 58.200 -0.004 0.000 1.710 234 S CB -0.459 62.723 63.200 -0.030 0.000 1.150 234 S HN 0.902 nan 8.310 nan 0.000 0.773 235 S N 1.584 117.245 115.700 -0.067 0.000 2.400 235 S HA -0.036 4.435 4.470 0.001 0.000 0.232 235 S C 1.911 176.425 174.600 -0.144 0.000 1.025 235 S CA 1.362 59.507 58.200 -0.091 0.000 0.993 235 S CB -1.228 61.917 63.200 -0.092 0.000 0.808 235 S HN 0.525 nan 8.310 nan 0.000 0.478 236 L N 0.977 122.116 121.223 -0.140 0.000 2.191 236 L HA -0.039 4.302 4.340 0.001 0.000 0.212 236 L C 2.601 179.306 176.870 -0.275 0.000 1.103 236 L CA 0.608 55.338 54.840 -0.183 0.000 0.769 236 L CB -0.622 41.372 42.059 -0.108 0.000 0.908 236 L HN 0.243 nan 8.230 nan 0.000 0.438 237 V N -0.003 119.766 119.914 -0.241 0.000 2.295 237 V HA -0.284 3.836 4.120 0.001 0.000 0.246 237 V C 2.216 178.192 176.094 -0.197 0.000 1.049 237 V CA 1.877 63.989 62.300 -0.312 0.000 1.024 237 V CB -0.608 31.160 31.823 -0.091 0.000 0.648 237 V HN 0.509 nan 8.190 nan 0.000 0.447 238 N N 0.070 118.727 118.700 -0.071 0.000 2.166 238 N HA -0.167 4.573 4.740 0.001 0.000 0.186 238 N C 1.856 177.347 175.510 -0.031 0.000 1.019 238 N CA 1.456 54.555 53.050 0.082 0.000 0.856 238 N CB -0.245 38.254 38.487 0.020 0.000 0.993 238 N HN 0.611 nan 8.380 nan 0.000 0.426 239 E N 0.715 120.737 120.200 -0.298 0.000 2.051 239 E HA -0.074 4.276 4.350 0.001 0.000 0.192 239 E C 1.991 178.444 176.600 -0.245 0.000 0.991 239 E CA 1.226 57.318 56.400 -0.513 0.000 0.799 239 E CB -0.122 28.990 29.700 -0.980 0.000 0.748 239 E HN 0.346 nan 8.360 nan 0.000 0.449 240 A N 0.970 123.627 122.820 -0.271 0.000 1.908 240 A HA -0.177 4.143 4.320 0.001 0.000 0.218 240 A C 2.179 179.737 177.584 -0.042 0.000 1.181 240 A CA 1.148 53.038 52.037 -0.245 0.000 0.627 240 A CB -0.638 17.916 19.000 -0.744 0.000 0.818 240 A HN 0.147 nan 8.150 nan 0.000 0.445 241 L N -1.299 119.911 121.223 -0.022 0.000 2.093 241 L HA -0.140 4.200 4.340 0.001 0.000 0.208 241 L C 2.533 179.435 176.870 0.053 0.000 1.085 241 L CA 1.106 55.992 54.840 0.077 0.000 0.755 241 L CB -0.409 41.634 42.059 -0.027 0.000 0.904 241 L HN 0.468 nan 8.230 nan 0.000 0.435 242 L N -0.389 120.907 121.223 0.121 0.000 2.141 242 L HA -0.156 4.184 4.340 0.001 0.000 0.209 242 L C 2.067 178.991 176.870 0.091 0.000 1.094 242 L CA 1.549 56.484 54.840 0.158 0.000 0.763 242 L CB -0.153 41.969 42.059 0.105 0.000 0.908 242 L HN 0.145 nan 8.230 nan 0.000 0.437 243 L N -0.572 120.698 121.223 0.078 0.000 2.599 243 L HA -0.013 4.327 4.340 0.001 0.000 0.230 243 L C 0.724 177.646 176.870 0.087 0.000 1.141 243 L CA 0.138 55.025 54.840 0.079 0.000 0.877 243 L CB -0.376 41.729 42.059 0.077 0.000 1.009 243 L HN 0.257 nan 8.230 nan 0.000 0.447 244 K N -0.279 120.185 120.400 0.107 0.000 3.096 244 K HA -0.190 4.131 4.320 0.001 0.000 0.266 244 K C 0.306 176.999 176.600 0.155 0.000 1.043 244 K CA 0.340 56.701 56.287 0.124 0.000 0.758 244 K CB -1.678 30.870 32.500 0.080 0.000 1.260 244 K HN 0.372 nan 8.250 nan 0.000 0.481 245 A N 1.088 124.039 122.820 0.219 0.000 2.322 245 A HA 0.350 4.670 4.320 0.001 0.000 0.269 245 A C 0.282 178.082 177.584 0.360 0.000 1.094 245 A CA -0.388 51.799 52.037 0.250 0.000 0.807 245 A CB 0.504 19.642 19.000 0.230 0.000 1.047 245 A HN 0.329 nan 8.150 nan 0.000 0.487 246 N N 0.712 119.560 118.700 0.246 0.000 2.430 246 N HA 0.510 5.250 4.740 0.001 0.000 0.265 246 N C -1.093 174.611 175.510 0.323 0.000 1.100 246 N CA -0.108 53.057 53.050 0.192 0.000 0.961 246 N CB -0.190 38.349 38.487 0.085 0.000 1.075 246 N HN 0.475 nan 8.380 nan 0.000 0.478 247 F N 0.699 120.792 119.950 0.238 0.000 2.631 247 F HA 0.554 5.081 4.527 0.000 0.000 0.308 247 F C -0.686 175.246 175.800 0.221 0.000 1.097 247 F CA -1.224 56.898 58.000 0.204 0.000 0.952 247 F CB 1.280 40.363 39.000 0.139 0.000 1.307 247 F HN 0.211 nan 8.300 nan 0.000 0.450 248 K N 2.277 122.900 120.400 0.373 0.000 2.244 248 K HA 0.839 5.159 4.320 0.001 0.000 0.260 248 K C -1.341 175.451 176.600 0.319 0.000 0.951 248 K CA -0.771 55.667 56.287 0.251 0.000 0.826 248 K CB 1.716 34.325 32.500 0.182 0.000 1.108 248 K HN 1.044 nan 8.250 nan 0.000 0.433 249 A N 5.287 128.258 122.820 0.251 0.000 2.292 249 A HA 0.503 4.823 4.320 0.001 0.000 0.319 249 A C -0.623 177.004 177.584 0.071 0.000 1.206 249 A CA -0.882 51.277 52.037 0.203 0.000 0.835 249 A CB 0.498 19.635 19.000 0.228 0.000 1.164 249 A HN 0.641 nan 8.150 nan 0.000 0.505 250 I N 2.066 122.674 120.570 0.064 0.000 2.312 250 I HA 0.145 4.315 4.170 0.001 0.000 0.290 250 I C 0.283 176.424 176.117 0.041 0.000 1.008 250 I CA -0.577 60.750 61.300 0.045 0.000 1.226 250 I CB 0.785 38.807 38.000 0.037 0.000 1.371 250 I HN 0.668 nan 8.210 nan 0.000 0.468 251 C N 7.720 126.999 119.300 -0.035 0.000 2.573 251 C HA 0.036 4.496 4.460 0.001 0.000 0.369 251 C C 1.650 176.695 174.990 0.093 0.000 1.205 251 C CA -0.180 58.849 59.018 0.018 0.000 1.535 251 C CB -1.602 26.109 27.740 -0.047 0.000 2.159 251 C HN 0.754 nan 8.230 nan 0.000 0.558 252 Y N 4.570 124.870 120.300 -0.001 0.000 2.243 252 Y HA 0.148 4.698 4.550 0.000 0.000 0.293 252 Y C 1.136 177.021 175.900 -0.024 0.000 1.124 252 Y CA 2.092 60.174 58.100 -0.029 0.000 1.159 252 Y CB 0.302 38.719 38.460 -0.071 0.000 1.008 252 Y HN 0.554 nan 8.280 nan 0.000 0.527 253 V N -3.759 116.264 119.914 0.182 0.000 3.130 253 V HA 0.365 4.485 4.120 0.001 0.000 0.310 253 V C 0.652 176.794 176.094 0.079 0.000 1.158 253 V CA -1.397 60.956 62.300 0.089 0.000 1.029 253 V CB 2.014 33.881 31.823 0.072 0.000 1.057 253 V HN -0.030 nan 8.190 nan 0.000 0.436 254 K N 1.313 121.742 120.400 0.048 0.000 2.127 254 K HA -0.212 4.108 4.320 0.001 0.000 0.208 254 K C 1.632 178.265 176.600 0.055 0.000 1.047 254 K CA 2.408 58.727 56.287 0.054 0.000 0.927 254 K CB -0.390 32.125 32.500 0.025 0.000 0.716 254 K HN 0.992 nan 8.250 nan 0.000 0.450 255 N N 0.577 119.295 118.700 0.030 0.000 2.550 255 N HA -0.156 4.584 4.740 0.001 0.000 0.186 255 N C 0.863 176.446 175.510 0.121 0.000 1.110 255 N CA 0.953 54.044 53.050 0.068 0.000 0.912 255 N CB -0.055 38.453 38.487 0.036 0.000 0.968 255 N HN 0.311 nan 8.380 nan 0.000 0.448 256 Q N -0.257 119.611 119.800 0.114 0.000 2.360 256 Q HA 0.136 4.476 4.340 0.001 0.000 0.202 256 Q C 0.887 176.956 176.000 0.114 0.000 0.915 256 Q CA -0.029 55.847 55.803 0.121 0.000 0.943 256 Q CB 0.171 28.980 28.738 0.118 0.000 1.064 256 Q HN 0.558 nan 8.270 nan 0.000 0.511 257 E N 0.544 120.815 120.200 0.119 0.000 2.097 257 E HA -0.188 4.163 4.350 0.001 0.000 0.196 257 E C 1.775 178.405 176.600 0.051 0.000 1.000 257 E CA 1.377 57.870 56.400 0.154 0.000 0.804 257 E CB 0.090 29.857 29.700 0.113 0.000 0.740 257 E HN 0.192 nan 8.360 nan 0.000 0.454 258 S N 0.172 115.798 115.700 -0.124 0.000 2.368 258 S HA -0.140 4.331 4.470 0.001 0.000 0.225 258 S C 2.142 176.460 174.600 -0.469 0.000 1.030 258 S CA 1.460 59.376 58.200 -0.473 0.000 0.999 258 S CB -0.338 62.253 63.200 -1.015 0.000 0.844 258 S HN 0.289 nan 8.310 nan 0.000 0.459 259 T N 2.418 116.845 114.554 -0.212 0.000 2.708 259 T HA -0.062 4.288 4.350 0.001 0.000 0.266 259 T C 2.158 177.004 174.700 0.242 0.000 1.037 259 T CA 1.294 63.487 62.100 0.155 0.000 1.146 259 T CB -0.543 68.460 68.868 0.225 0.000 0.865 259 T HN 0.463 nan 8.240 nan 0.000 0.435 260 A N 1.193 124.111 122.820 0.163 0.000 1.902 260 A HA -0.140 4.180 4.320 0.001 0.000 0.217 260 A C 2.562 180.280 177.584 0.224 0.000 1.181 260 A CA 2.162 54.284 52.037 0.141 0.000 0.623 260 A CB -1.274 17.743 19.000 0.028 0.000 0.818 260 A HN 0.476 nan 8.150 nan 0.000 0.443 261 T N -1.786 112.919 114.554 0.253 0.000 2.746 261 T HA -0.194 4.156 4.350 0.001 0.000 0.267 261 T C 1.478 176.317 174.700 0.232 0.000 1.039 261 T CA 1.541 63.779 62.100 0.230 0.000 1.142 261 T CB -0.316 68.635 68.868 0.138 0.000 0.866 261 T HN 0.750 nan 8.240 nan 0.000 0.444 262 W N 1.630 122.973 121.300 0.072 0.000 2.379 262 W HA -0.002 4.658 4.660 0.000 0.000 0.307 262 W C 1.760 178.365 176.519 0.145 0.000 1.200 262 W CA 0.756 58.172 57.345 0.119 0.000 1.297 262 W CB -0.573 28.997 29.460 0.184 0.000 1.140 262 W HN 0.134 nan 8.180 nan 0.000 0.507 263 L N 0.731 122.128 121.223 0.290 0.000 2.013 263 L HA -0.282 4.058 4.340 0.001 0.000 0.212 263 L C 2.730 179.650 176.870 0.083 0.000 1.073 263 L CA 1.744 56.646 54.840 0.103 0.000 0.753 263 L CB -1.441 40.713 42.059 0.158 0.000 0.890 263 L HN 0.150 nan 8.230 nan 0.000 0.432 264 A N -0.213 122.661 122.820 0.089 0.000 1.902 264 A HA -0.258 4.062 4.320 0.001 0.000 0.217 264 A C 2.400 179.976 177.584 -0.013 0.000 1.181 264 A CA 1.952 54.024 52.037 0.059 0.000 0.623 264 A CB -0.476 18.590 19.000 0.110 0.000 0.818 264 A HN 0.350 nan 8.150 nan 0.000 0.443 265 K N -0.343 120.033 120.400 -0.041 0.000 2.097 265 K HA -0.144 4.176 4.320 0.001 0.000 0.206 265 K C 1.290 177.780 176.600 -0.182 0.000 1.049 265 K CA 1.338 57.569 56.287 -0.094 0.000 0.933 265 K CB -0.048 32.406 32.500 -0.077 0.000 0.717 265 K HN 0.191 nan 8.250 nan 0.000 0.442 266 K N -0.584 119.645 120.400 -0.286 0.000 2.525 266 K HA 0.007 4.328 4.320 0.001 0.000 0.192 266 K C 0.882 177.306 176.600 -0.293 0.000 1.029 266 K CA 0.921 57.016 56.287 -0.320 0.000 1.029 266 K CB 0.570 32.793 32.500 -0.462 0.000 0.814 266 K HN 0.515 nan 8.250 nan 0.000 0.503 267 G N 0.898 109.566 108.800 -0.220 0.000 2.141 267 G HA2 -0.261 3.700 3.960 0.001 0.000 0.231 267 G HA3 -0.261 3.700 3.960 0.001 0.000 0.231 267 G C -0.261 174.431 174.900 -0.347 0.000 0.984 267 G CA -0.272 44.669 45.100 -0.264 0.000 0.660 267 G HN 0.241 nan 8.290 nan 0.000 0.525 268 Y N 1.224 121.393 120.300 -0.218 0.000 2.304 268 Y HA 0.476 5.026 4.550 0.001 0.000 0.327 268 Y C 1.160 176.971 175.900 -0.148 0.000 1.209 268 Y CA -0.393 57.555 58.100 -0.254 0.000 1.299 268 Y CB 0.622 38.859 38.460 -0.373 0.000 1.249 268 Y HN 0.219 nan 8.280 nan 0.000 0.519 269 E N 2.144 122.364 120.200 0.032 0.000 2.316 269 E HA 0.368 4.718 4.350 0.001 0.000 0.275 269 E C -0.974 175.652 176.600 0.044 0.000 1.029 269 E CA -0.514 55.906 56.400 0.033 0.000 0.871 269 E CB 0.945 30.667 29.700 0.037 0.000 1.022 269 E HN 0.418 nan 8.360 nan 0.000 0.418 270 V N 0.081 119.997 119.914 0.005 0.000 2.789 270 V HA 0.563 4.683 4.120 0.001 0.000 0.311 270 V C -0.799 175.200 176.094 -0.158 0.000 1.073 270 V CA -1.034 61.212 62.300 -0.090 0.000 0.921 270 V CB 1.981 33.704 31.823 -0.166 0.000 1.009 270 V HN 0.581 nan 8.190 nan 0.000 0.426 271 E N 2.546 122.628 120.200 -0.197 0.000 2.176 271 E HA 0.534 4.884 4.350 0.001 0.000 0.267 271 E C -0.978 175.481 176.600 -0.235 0.000 0.893 271 E CA -0.459 55.858 56.400 -0.138 0.000 0.761 271 E CB 1.687 31.384 29.700 -0.006 0.000 1.133 271 E HN 0.712 nan 8.360 nan 0.000 0.409 272 Y N 3.462 123.760 120.300 -0.004 0.000 2.444 272 Y HA 0.114 4.665 4.550 0.000 0.000 0.249 272 Y C 1.741 177.606 175.900 -0.058 0.000 1.134 272 Y CA 0.041 58.140 58.100 -0.002 0.000 1.261 272 Y CB 0.452 38.917 38.460 0.008 0.000 1.143 272 Y HN 0.550 nan 8.280 nan 0.000 0.523 273 K N -0.185 120.179 120.400 -0.061 0.000 2.280 273 K HA -0.182 4.138 4.320 0.001 0.000 0.202 273 K C 0.641 177.101 176.600 -0.234 0.000 1.047 273 K CA 1.637 57.828 56.287 -0.160 0.000 0.942 273 K CB -0.664 31.680 32.500 -0.261 0.000 0.739 273 K HN 0.364 nan 8.250 nan 0.000 0.457 274 Y N 1.509 121.734 120.300 -0.125 0.000 2.616 274 Y HA 0.065 4.615 4.550 0.000 0.000 0.296 274 Y C 1.802 177.674 175.900 -0.047 0.000 1.154 274 Y CA 0.177 58.157 58.100 -0.199 0.000 1.325 274 Y CB -0.093 38.153 38.460 -0.357 0.000 1.007 274 Y HN -0.054 nan 8.280 nan 0.000 0.542 275 L N -0.083 121.214 121.223 0.124 0.000 2.291 275 L HA -0.091 4.250 4.340 0.001 0.000 0.214 275 L C 0.640 177.644 176.870 0.224 0.000 1.120 275 L CA 0.684 55.627 54.840 0.171 0.000 0.799 275 L CB -0.380 41.770 42.059 0.151 0.000 0.925 275 L HN 0.211 nan 8.230 nan 0.000 0.446 276 E N -0.686 119.570 120.200 0.092 0.000 2.392 276 E HA -0.088 4.262 4.350 0.001 0.000 0.264 276 E C 0.596 177.058 176.600 -0.231 0.000 1.024 276 E CA -0.038 56.355 56.400 -0.010 0.000 0.903 276 E CB 0.807 30.514 29.700 0.012 0.000 0.963 276 E HN 0.109 nan 8.360 nan 0.000 0.432 277 H N 3.208 122.060 119.070 -0.364 0.000 2.387 277 H HA -0.190 4.367 4.556 0.001 0.000 0.299 277 H C 1.945 176.980 175.328 -0.488 0.000 1.099 277 H CA 2.365 57.994 56.048 -0.699 0.000 1.315 277 H CB 0.110 29.670 29.762 -0.337 0.000 1.380 277 H HN 0.648 nan 8.280 nan 0.000 0.513 278 H N -2.026 116.863 119.070 -0.300 0.000 2.521 278 H HA -0.088 4.468 4.556 0.000 0.000 0.286 278 H C 0.765 175.866 175.328 -0.378 0.000 1.034 278 H CA 1.238 57.091 56.048 -0.327 0.000 1.278 278 H CB -0.394 29.205 29.762 -0.273 0.000 1.386 278 H HN 0.536 nan 8.280 nan 0.000 0.567 279 H N 0.511 119.281 119.070 -0.500 0.000 2.517 279 H HA 0.112 4.668 4.556 0.001 0.000 0.282 279 H C 0.955 176.216 175.328 -0.111 0.000 1.023 279 H CA -0.057 55.859 56.048 -0.221 0.000 1.169 279 H CB -0.134 29.624 29.762 -0.006 0.000 1.454 279 H HN 0.707 nan 8.280 nan 0.000 0.556 280 H N -0.460 118.415 119.070 -0.326 0.000 2.547 280 H HA 0.036 4.592 4.556 0.000 0.000 0.272 280 H C -0.026 174.868 175.328 -0.724 0.000 0.989 280 H CA 0.404 56.184 56.048 -0.446 0.000 1.214 280 H CB 0.651 30.141 29.762 -0.453 0.000 1.389 280 H HN 0.321 nan 8.280 nan 0.000 0.577 281 H N -0.903 118.038 119.070 -0.215 0.000 2.996 281 H HA 0.299 4.856 4.556 0.001 0.000 0.368 281 H C -0.765 174.266 175.328 -0.495 0.000 1.185 281 H CA -0.559 55.367 56.048 -0.204 0.000 1.160 281 H CB 1.961 31.646 29.762 -0.128 0.000 1.820 281 H HN 0.246 nan 8.280 nan 0.000 0.547 282 H N 0.000 119.134 119.070 0.107 0.000 2.539 282 H HA 0.000 4.557 4.556 0.001 0.000 0.296 282 H CA 0.000 56.081 56.048 0.054 0.000 1.023 282 H CB 0.000 29.772 29.762 0.016 0.000 1.292 282 H HN 0.000 nan 8.280 nan 0.000 0.496