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 2zi7_1_B DATA FIRST_RESID 21 DATA SEQUENCE IKKISIEGNI AAGKSTFVNI LKQLSEDWEV VPEPVARWSN VXXXXXXXXX DATA SEQUENCE XXXXXXNGGN VLQMMYEKPE RWSFTFQTYA CLSRIRAQLA SLNXXXXXXX DATA SEQUENCE KPVLFFERSV YSDRYIFASN LYESESMNET EWTIYQDWHD WMNNQFGQSL DATA SEQUENCE ELDGIIYLQA TPETCLHRIY LRGRNEEQGI PLEYLEKLHY KHESWLLHRT DATA SEQUENCE XXXXXXXXXX VPILTLDVNE DFKDKYESLV EKVKEFLSTL 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 21 I HA 0.000 nan 4.170 nan 0.000 0.288 21 I C 0.000 176.050 176.117 -0.112 0.000 1.063 21 I CA 0.000 61.261 61.300 -0.064 0.000 1.566 21 I CB 0.000 37.973 38.000 -0.045 0.000 1.214 22 K N 5.800 126.101 120.400 -0.165 0.000 2.276 22 K HA 0.449 4.760 4.320 -0.016 0.000 0.283 22 K C -0.737 175.656 176.600 -0.345 0.000 1.044 22 K CA -0.586 55.564 56.287 -0.230 0.000 0.944 22 K CB 1.276 33.625 32.500 -0.251 0.000 1.012 22 K HN 0.377 nan 8.250 nan 0.000 0.472 23 K N 3.259 123.452 120.400 -0.346 0.000 2.307 23 K HA 0.399 4.709 4.320 -0.016 0.000 0.263 23 K C -0.695 175.622 176.600 -0.470 0.000 0.973 23 K CA -0.606 55.358 56.287 -0.538 0.000 0.846 23 K CB 1.037 33.259 32.500 -0.464 0.000 1.100 23 K HN 0.332 nan 8.250 nan 0.000 0.438 24 I N 2.549 122.777 120.570 -0.569 0.000 2.466 24 I HA 0.152 4.312 4.170 -0.016 0.000 0.289 24 I C 0.203 176.286 176.117 -0.058 0.000 1.026 24 I CA -0.597 60.557 61.300 -0.244 0.000 1.078 24 I CB 1.523 39.367 38.000 -0.259 0.000 1.249 24 I HN 0.594 nan 8.210 nan 0.000 0.429 25 S N 7.070 122.854 115.700 0.140 0.000 2.541 25 S HA 0.734 5.194 4.470 -0.016 0.000 0.283 25 S C -0.495 174.286 174.600 0.302 0.000 1.196 25 S CA -0.563 57.820 58.200 0.304 0.000 1.062 25 S CB 1.274 64.728 63.200 0.423 0.000 1.009 25 S HN 0.382 nan 8.310 nan 0.000 0.502 26 I N 3.171 123.942 120.570 0.336 0.000 2.330 26 I HA 0.429 4.589 4.170 -0.016 0.000 0.289 26 I C 0.006 176.300 176.117 0.296 0.000 1.001 26 I CA -0.260 61.211 61.300 0.285 0.000 1.193 26 I CB 1.155 39.336 38.000 0.301 0.000 1.345 26 I HN 0.608 nan 8.210 nan 0.000 0.461 27 E N 4.407 124.769 120.200 0.270 0.000 2.244 27 E HA 0.878 5.218 4.350 -0.016 0.000 0.266 27 E C -0.133 176.661 176.600 0.323 0.000 0.914 27 E CA -0.702 55.918 56.400 0.367 0.000 0.794 27 E CB 2.503 32.395 29.700 0.320 0.000 1.210 27 E HN 0.769 nan 8.360 nan 0.000 0.414 28 G N 1.255 110.213 108.800 0.263 0.000 2.316 28 G HA2 0.059 4.009 3.960 -0.016 0.000 0.296 28 G HA3 0.059 4.009 3.960 -0.016 0.000 0.296 28 G C -0.920 173.852 174.900 -0.213 0.000 1.399 28 G CA -0.867 44.186 45.100 -0.079 0.000 0.833 28 G HN 0.321 nan 8.290 nan 0.000 0.565 29 N N -0.855 117.726 118.700 -0.198 0.000 2.347 29 N HA 0.397 5.127 4.740 -0.016 0.000 0.253 29 N C 0.699 176.307 175.510 0.164 0.000 1.274 29 N CA -0.603 52.449 53.050 0.004 0.000 0.941 29 N CB 0.490 39.002 38.487 0.042 0.000 1.200 29 N HN 0.452 nan 8.380 nan 0.000 0.514 30 I N 1.492 122.207 120.570 0.242 0.000 2.683 30 I HA -0.027 4.133 4.170 -0.016 0.000 0.286 30 I C 1.285 177.496 176.117 0.157 0.000 1.175 30 I CA 0.470 61.923 61.300 0.256 0.000 1.429 30 I CB 0.177 38.355 38.000 0.296 0.000 1.371 30 I HN 0.705 nan 8.210 nan 0.000 0.569 31 A N 4.613 127.519 122.820 0.142 0.000 2.861 31 A HA -0.299 4.011 4.320 -0.016 0.000 0.261 31 A C 1.887 179.530 177.584 0.099 0.000 1.351 31 A CA 1.042 53.140 52.037 0.102 0.000 0.904 31 A CB -1.930 17.109 19.000 0.065 0.000 1.076 31 A HN 1.100 nan 8.150 nan 0.000 0.729 32 A N -1.272 121.609 122.820 0.101 0.000 1.997 32 A HA 0.330 4.640 4.320 -0.016 0.000 0.221 32 A C 2.682 180.352 177.584 0.142 0.000 1.172 32 A CA 2.480 54.565 52.037 0.080 0.000 0.645 32 A CB -0.686 18.333 19.000 0.031 0.000 0.813 32 A HN 2.821 nan 8.150 nan 0.000 0.454 33 G N -2.024 106.879 108.800 0.171 0.000 2.145 33 G HA2 -0.165 3.785 3.960 -0.016 0.000 0.145 33 G HA3 -0.165 3.785 3.960 -0.016 0.000 0.145 33 G C 0.651 175.750 174.900 0.332 0.000 1.017 33 G CA 0.552 45.820 45.100 0.279 0.000 0.682 33 G HN 0.485 nan 8.290 nan 0.000 0.504 34 K N 0.522 121.055 120.400 0.223 0.000 2.025 34 K HA -0.002 4.308 4.320 -0.016 0.000 0.207 34 K C 2.599 179.352 176.600 0.256 0.000 1.049 34 K CA 1.614 58.045 56.287 0.240 0.000 0.933 34 K CB -0.207 32.419 32.500 0.210 0.000 0.714 34 K HN 0.304 nan 8.250 nan 0.000 0.438 35 S N 0.783 116.596 115.700 0.188 0.000 2.368 35 S HA -0.129 4.332 4.470 -0.016 0.000 0.225 35 S C 2.066 176.748 174.600 0.137 0.000 1.030 35 S CA 1.781 60.062 58.200 0.135 0.000 0.999 35 S CB -0.472 62.782 63.200 0.089 0.000 0.844 35 S HN 0.335 nan 8.310 nan 0.000 0.459 36 T N 1.836 116.488 114.554 0.163 0.000 2.720 36 T HA -0.097 4.243 4.350 -0.016 0.000 0.268 36 T C 1.433 176.301 174.700 0.279 0.000 1.037 36 T CA 1.332 63.518 62.100 0.144 0.000 1.144 36 T CB -0.422 68.461 68.868 0.025 0.000 0.864 36 T HN 0.396 nan 8.240 nan 0.000 0.444 37 F N 1.159 121.262 119.950 0.256 0.000 2.128 37 F HA 0.049 4.566 4.527 -0.017 0.000 0.295 37 F C 2.369 178.157 175.800 -0.020 0.000 1.100 37 F CA 0.422 58.529 58.000 0.179 0.000 1.260 37 F CB -0.748 38.273 39.000 0.034 0.000 1.009 37 F HN -0.067 nan 8.300 nan 0.000 0.476 38 V N 1.012 120.917 119.914 -0.016 0.000 2.515 38 V HA -0.247 3.863 4.120 -0.016 0.000 0.250 38 V C 2.344 178.353 176.094 -0.143 0.000 1.058 38 V CA 2.195 64.391 62.300 -0.173 0.000 1.064 38 V CB -0.751 31.078 31.823 0.010 0.000 0.675 38 V HN 0.535 nan 8.190 nan 0.000 0.461 39 N N 0.143 118.806 118.700 -0.060 0.000 2.149 39 N HA -0.173 4.557 4.740 -0.016 0.000 0.188 39 N C 1.753 177.191 175.510 -0.120 0.000 1.019 39 N CA 2.026 55.041 53.050 -0.058 0.000 0.857 39 N CB -0.133 38.341 38.487 -0.023 0.000 0.997 39 N HN 0.565 nan 8.380 nan 0.000 0.426 40 I N 0.766 121.212 120.570 -0.206 0.000 2.353 40 I HA -0.200 3.961 4.170 -0.016 0.000 0.248 40 I C 2.216 178.155 176.117 -0.296 0.000 1.119 40 I CA 0.436 61.540 61.300 -0.326 0.000 1.417 40 I CB -0.100 37.572 38.000 -0.547 0.000 1.078 40 I HN 0.106 nan 8.210 nan 0.000 0.421 41 L N 0.420 121.431 121.223 -0.353 0.000 1.994 41 L HA -0.217 4.113 4.340 -0.016 0.000 0.208 41 L C 2.586 179.469 176.870 0.023 0.000 1.071 41 L CA 1.391 56.097 54.840 -0.222 0.000 0.745 41 L CB -0.692 41.000 42.059 -0.612 0.000 0.892 41 L HN 0.150 nan 8.230 nan 0.000 0.431 42 K N 0.087 120.479 120.400 -0.013 0.000 2.066 42 K HA -0.335 3.976 4.320 -0.016 0.000 0.221 42 K C 2.057 178.673 176.600 0.026 0.000 1.056 42 K CA 2.355 58.675 56.287 0.055 0.000 0.950 42 K CB -0.269 32.240 32.500 0.015 0.000 0.726 42 K HN 0.451 nan 8.250 nan 0.000 0.456 43 Q N 0.084 119.865 119.800 -0.030 0.000 2.378 43 Q HA -0.010 4.320 4.340 -0.016 0.000 0.205 43 Q C 2.087 178.038 176.000 -0.083 0.000 0.954 43 Q CA 0.429 56.202 55.803 -0.049 0.000 0.901 43 Q CB 0.108 28.817 28.738 -0.049 0.000 0.981 43 Q HN 0.328 nan 8.270 nan 0.000 0.483 44 L N -0.499 120.659 121.223 -0.109 0.000 2.201 44 L HA -0.030 4.300 4.340 -0.016 0.000 0.212 44 L C 0.908 177.565 176.870 -0.355 0.000 1.105 44 L CA 0.425 55.150 54.840 -0.191 0.000 0.775 44 L CB 0.254 42.210 42.059 -0.172 0.000 0.913 44 L HN -0.057 nan 8.230 nan 0.000 0.440 45 S N -2.419 113.034 115.700 -0.412 0.000 2.543 45 S HA 0.415 4.876 4.470 -0.016 0.000 0.271 45 S C 0.500 174.926 174.600 -0.289 0.000 1.148 45 S CA 0.062 57.940 58.200 -0.536 0.000 0.914 45 S CB 1.772 64.214 63.200 -1.262 0.000 1.096 45 S HN 0.130 nan 8.310 nan 0.000 0.471 46 E N 1.661 121.740 120.200 -0.201 0.000 2.268 46 E HA -0.098 4.242 4.350 -0.016 0.000 0.195 46 E C 0.716 177.287 176.600 -0.048 0.000 0.995 46 E CA 1.523 57.868 56.400 -0.092 0.000 0.836 46 E CB -0.429 29.230 29.700 -0.070 0.000 0.763 46 E HN 0.739 nan 8.360 nan 0.000 0.491 47 D N -1.372 118.967 120.400 -0.100 0.000 2.340 47 D HA 0.013 4.643 4.640 -0.016 0.000 0.220 47 D C -0.464 176.019 176.300 0.305 0.000 1.039 47 D CA -0.002 54.024 54.000 0.042 0.000 0.866 47 D CB 0.083 40.903 40.800 0.033 0.000 0.913 47 D HN 0.522 nan 8.370 nan 0.000 0.523 48 W N 1.728 123.068 121.300 0.067 0.000 2.475 48 W HA 0.459 5.109 4.660 -0.016 0.000 0.320 48 W C 0.434 177.035 176.519 0.137 0.000 1.022 48 W CA -1.297 56.128 57.345 0.134 0.000 1.240 48 W CB 0.525 30.166 29.460 0.301 0.000 1.328 48 W HN -0.273 nan 8.180 nan 0.000 0.439 49 E N 1.856 122.255 120.200 0.332 0.000 2.243 49 E HA 0.699 5.039 4.350 -0.016 0.000 0.260 49 E C -1.168 175.606 176.600 0.290 0.000 0.985 49 E CA -0.743 55.805 56.400 0.246 0.000 0.858 49 E CB 2.123 31.918 29.700 0.158 0.000 1.210 49 E HN 0.199 nan 8.360 nan 0.000 0.411 50 V N -0.113 119.938 119.914 0.228 0.000 2.656 50 V HA 0.681 4.791 4.120 -0.016 0.000 0.307 50 V C -0.937 175.279 176.094 0.202 0.000 1.051 50 V CA -0.936 61.510 62.300 0.243 0.000 0.893 50 V CB 1.769 33.698 31.823 0.177 0.000 0.999 50 V HN 0.428 nan 8.190 nan 0.000 0.426 51 V N 6.027 126.097 119.914 0.260 0.000 2.277 51 V HA 0.415 4.525 4.120 -0.016 0.000 0.269 51 V C -1.957 174.218 176.094 0.135 0.000 1.036 51 V CA -1.429 60.979 62.300 0.180 0.000 0.821 51 V CB 0.685 32.623 31.823 0.191 0.000 1.052 51 V HN 0.875 nan 8.190 nan 0.000 0.462 52 P HA 0.141 nan 4.420 nan 0.000 0.272 52 P C 0.072 177.354 177.300 -0.030 0.000 1.223 52 P CA -0.260 62.861 63.100 0.035 0.000 0.784 52 P CB 0.936 32.635 31.700 -0.002 0.000 0.923 53 E N 2.565 122.743 120.200 -0.036 0.000 2.465 53 E HA -0.021 4.320 4.350 -0.016 0.000 0.260 53 E C -1.516 174.849 176.600 -0.393 0.000 0.980 53 E CA -1.077 55.228 56.400 -0.159 0.000 0.927 53 E CB 0.108 29.741 29.700 -0.111 0.000 0.934 53 E HN 0.305 nan 8.360 nan 0.000 0.459 54 P HA -0.008 nan 4.420 nan 0.000 0.218 54 P C 0.673 177.315 177.300 -1.097 0.000 1.793 54 P CA 0.167 62.881 63.100 -0.643 0.000 0.941 54 P CB 0.134 31.555 31.700 -0.465 0.000 1.919 55 V N 1.732 121.096 119.914 -0.917 0.000 2.490 55 V HA -0.251 3.859 4.120 -0.016 0.000 0.250 55 V C 2.254 178.180 176.094 -0.280 0.000 1.061 55 V CA 2.423 64.301 62.300 -0.703 0.000 1.064 55 V CB -0.823 30.848 31.823 -0.254 0.000 0.670 55 V HN 0.305 nan 8.190 nan 0.000 0.461 56 A N -0.202 122.487 122.820 -0.218 0.000 1.933 56 A HA -0.200 4.110 4.320 -0.016 0.000 0.218 56 A C 2.361 179.920 177.584 -0.043 0.000 1.175 56 A CA 1.640 53.625 52.037 -0.087 0.000 0.628 56 A CB -0.598 18.356 19.000 -0.076 0.000 0.814 56 A HN 0.470 nan 8.150 nan 0.000 0.444 57 R N -1.030 119.410 120.500 -0.100 0.000 2.092 57 R HA -0.132 4.198 4.340 -0.016 0.000 0.231 57 R C 1.839 178.299 176.300 0.268 0.000 1.119 57 R CA 1.224 57.358 56.100 0.056 0.000 0.970 57 R CB -0.425 29.911 30.300 0.059 0.000 0.864 57 R HN 0.796 nan 8.270 nan 0.000 0.440 58 W N 0.356 121.738 121.300 0.136 0.000 2.402 58 W HA 0.026 4.678 4.660 -0.014 0.000 0.286 58 W C 1.945 178.537 176.519 0.123 0.000 1.221 58 W CA 0.501 57.944 57.345 0.164 0.000 1.257 58 W CB -0.993 28.601 29.460 0.223 0.000 1.120 58 W HN 0.019 nan 8.180 nan 0.000 0.551 59 S N -0.523 115.349 115.700 0.285 0.000 2.527 59 S HA -0.048 4.412 4.470 -0.016 0.000 0.222 59 S C 0.450 175.102 174.600 0.087 0.000 0.985 59 S CA 0.333 58.632 58.200 0.164 0.000 0.921 59 S CB -0.185 63.087 63.200 0.121 0.000 0.772 59 S HN 0.174 nan 8.310 nan 0.000 0.529 60 N N 1.004 119.753 118.700 0.082 0.000 2.701 60 N HA 0.293 5.023 4.740 -0.016 0.000 0.258 60 N C -0.823 174.707 175.510 0.034 0.000 1.262 60 N CA -0.111 52.960 53.050 0.036 0.000 0.780 60 N CB 0.886 39.387 38.487 0.025 0.000 1.380 60 N HN -0.164 nan 8.380 nan 0.000 0.548 78 G N 0.475 109.263 108.800 -0.020 0.000 2.750 78 G HA2 0.387 4.337 3.960 -0.016 0.000 0.250 78 G HA3 0.387 4.337 3.960 -0.016 0.000 0.250 78 G C 0.332 175.202 174.900 -0.050 0.000 1.230 78 G CA 0.488 45.567 45.100 -0.035 0.000 0.883 78 G HN 0.359 nan 8.290 nan 0.000 0.573 79 G N -0.528 108.223 108.800 -0.082 0.000 2.441 79 G HA2 0.269 4.219 3.960 -0.016 0.000 0.243 79 G HA3 0.269 4.219 3.960 -0.016 0.000 0.243 79 G C 0.194 175.038 174.900 -0.094 0.000 1.281 79 G CA -0.439 44.590 45.100 -0.118 0.000 0.854 79 G HN 0.560 nan 8.290 nan 0.000 0.560 80 N N 2.244 120.892 118.700 -0.086 0.000 2.521 80 N HA 0.056 4.786 4.740 -0.016 0.000 0.236 80 N C 1.033 176.510 175.510 -0.056 0.000 1.067 80 N CA -0.441 52.593 53.050 -0.026 0.000 0.939 80 N CB 1.471 39.956 38.487 -0.003 0.000 1.201 80 N HN 0.156 nan 8.380 nan 0.000 0.511 81 V N 4.847 124.752 119.914 -0.015 0.000 2.719 81 V HA -0.093 4.017 4.120 -0.016 0.000 0.252 81 V C 2.000 178.162 176.094 0.113 0.000 1.065 81 V CA 0.919 63.196 62.300 -0.039 0.000 1.086 81 V CB -0.364 31.410 31.823 -0.082 0.000 0.700 81 V HN 0.612 nan 8.190 nan 0.000 0.467 82 L N 0.389 121.760 121.223 0.245 0.000 2.012 82 L HA -0.235 4.095 4.340 -0.016 0.000 0.210 82 L C 2.495 179.362 176.870 -0.004 0.000 1.073 82 L CA 2.769 57.684 54.840 0.125 0.000 0.748 82 L CB -0.785 41.495 42.059 0.369 0.000 0.891 82 L HN 0.478 nan 8.230 nan 0.000 0.431 83 Q N -1.105 118.736 119.800 0.068 0.000 2.084 83 Q HA -0.250 4.080 4.340 -0.016 0.000 0.202 83 Q C 2.186 178.174 176.000 -0.019 0.000 0.978 83 Q CA 2.184 58.022 55.803 0.058 0.000 0.844 83 Q CB -0.129 28.625 28.738 0.027 0.000 0.898 83 Q HN 0.582 nan 8.270 nan 0.000 0.426 84 M N -0.370 119.147 119.600 -0.138 0.000 2.229 84 M HA -0.154 4.316 4.480 -0.016 0.000 0.264 84 M C 2.271 178.539 176.300 -0.054 0.000 1.063 84 M CA 1.182 56.333 55.300 -0.248 0.000 1.114 84 M CB -0.157 31.972 32.600 -0.785 0.000 1.387 84 M HN 0.324 nan 8.290 nan 0.000 0.420 85 M N -0.804 118.724 119.600 -0.120 0.000 2.132 85 M HA -0.209 4.261 4.480 -0.016 0.000 0.263 85 M C 1.854 178.011 176.300 -0.237 0.000 1.065 85 M CA 1.950 57.142 55.300 -0.180 0.000 1.122 85 M CB -0.155 32.111 32.600 -0.558 0.000 1.365 85 M HN 0.236 nan 8.290 nan 0.000 0.411 86 Y N 0.174 120.388 120.300 -0.143 0.000 2.242 86 Y HA -0.208 4.333 4.550 -0.014 0.000 0.291 86 Y C 2.307 178.163 175.900 -0.074 0.000 1.137 86 Y CA 1.335 59.350 58.100 -0.141 0.000 1.181 86 Y CB -0.074 38.301 38.460 -0.141 0.000 0.989 86 Y HN 0.320 nan 8.280 nan 0.000 0.527 87 E N 0.142 120.409 120.200 0.112 0.000 2.152 87 E HA -0.128 4.212 4.350 -0.016 0.000 0.192 87 E C 0.619 177.277 176.600 0.097 0.000 0.983 87 E CA 0.872 57.325 56.400 0.088 0.000 0.818 87 E CB 0.265 30.010 29.700 0.075 0.000 0.758 87 E HN 0.057 nan 8.360 nan 0.000 0.467 88 K N -0.419 120.064 120.400 0.137 0.000 3.088 88 K HA 0.120 4.430 4.320 -0.016 0.000 0.193 88 K C -2.380 174.290 176.600 0.117 0.000 1.176 88 K CA -0.966 55.405 56.287 0.139 0.000 0.907 88 K CB 1.049 33.681 32.500 0.221 0.000 1.139 88 K HN -0.140 nan 8.250 nan 0.000 0.597 89 P HA -0.234 nan 4.420 nan 0.000 0.219 89 P C 0.851 178.150 177.300 -0.002 0.000 1.146 89 P CA 1.189 64.288 63.100 -0.002 0.000 0.808 89 P CB 0.316 31.985 31.700 -0.052 0.000 0.779 90 E N 0.741 120.928 120.200 -0.023 0.000 2.150 90 E HA -0.200 4.140 4.350 -0.016 0.000 0.193 90 E C 2.096 178.630 176.600 -0.109 0.000 0.985 90 E CA 1.040 57.410 56.400 -0.050 0.000 0.814 90 E CB -0.599 29.070 29.700 -0.051 0.000 0.752 90 E HN 0.124 nan 8.360 nan 0.000 0.466 91 R N 0.116 120.507 120.500 -0.183 0.000 2.080 91 R HA -0.001 4.329 4.340 -0.016 0.000 0.222 91 R C 1.216 177.162 176.300 -0.589 0.000 1.107 91 R CA 1.381 57.196 56.100 -0.475 0.000 0.980 91 R CB -0.507 29.395 30.300 -0.663 0.000 0.879 91 R HN 0.270 nan 8.270 nan 0.000 0.439 92 W N -0.568 120.741 121.300 0.016 0.000 3.008 92 W HA 0.371 5.023 4.660 -0.013 0.000 0.355 92 W C 1.776 178.321 176.519 0.042 0.000 1.095 92 W CA -0.268 57.093 57.345 0.027 0.000 1.738 92 W CB 0.489 29.945 29.460 -0.007 0.000 1.091 92 W HN -0.033 nan 8.180 nan 0.000 0.574 93 S N 0.881 116.698 115.700 0.194 0.000 2.368 93 S HA -0.241 4.219 4.470 -0.016 0.000 0.225 93 S C 1.550 176.266 174.600 0.193 0.000 1.030 93 S CA 1.548 59.832 58.200 0.139 0.000 0.999 93 S CB -0.553 62.695 63.200 0.080 0.000 0.844 93 S HN 0.391 nan 8.310 nan 0.000 0.459 94 F N 2.462 122.455 119.950 0.073 0.000 2.186 94 F HA -0.122 4.397 4.527 -0.013 0.000 0.299 94 F C 2.306 178.155 175.800 0.081 0.000 1.090 94 F CA 1.541 59.582 58.000 0.067 0.000 1.307 94 F CB -0.847 38.187 39.000 0.058 0.000 1.019 94 F HN 0.090 nan 8.300 nan 0.000 0.489 95 T N 0.767 115.397 114.554 0.125 0.000 2.737 95 T HA -0.192 4.148 4.350 -0.016 0.000 0.265 95 T C 1.670 176.338 174.700 -0.053 0.000 1.038 95 T CA 1.647 63.772 62.100 0.040 0.000 1.144 95 T CB -0.816 68.270 68.868 0.363 0.000 0.866 95 T HN 0.407 nan 8.240 nan 0.000 0.434 96 F N 1.926 121.824 119.950 -0.086 0.000 2.075 96 F HA -0.154 4.362 4.527 -0.019 0.000 0.297 96 F C 2.658 178.285 175.800 -0.288 0.000 1.113 96 F CA 1.577 59.458 58.000 -0.198 0.000 1.218 96 F CB -0.356 38.509 39.000 -0.224 0.000 0.984 96 F HN 0.002 nan 8.300 nan 0.000 0.472 97 Q N 0.277 120.026 119.800 -0.084 0.000 2.084 97 Q HA -0.156 4.174 4.340 -0.016 0.000 0.202 97 Q C 2.169 178.020 176.000 -0.249 0.000 0.978 97 Q CA 2.634 58.327 55.803 -0.184 0.000 0.844 97 Q CB -0.941 27.683 28.738 -0.190 0.000 0.898 97 Q HN 0.424 nan 8.270 nan 0.000 0.426 98 T N -0.385 113.946 114.554 -0.371 0.000 2.635 98 T HA -0.221 4.119 4.350 -0.016 0.000 0.267 98 T C 1.316 175.756 174.700 -0.435 0.000 1.040 98 T CA 1.740 63.533 62.100 -0.511 0.000 1.156 98 T CB -0.635 67.752 68.868 -0.801 0.000 0.863 98 T HN 0.442 nan 8.240 nan 0.000 0.430 99 Y N 1.486 121.480 120.300 -0.509 0.000 2.242 99 Y HA 0.095 4.635 4.550 -0.017 0.000 0.291 99 Y C 2.457 178.073 175.900 -0.474 0.000 1.137 99 Y CA 0.683 58.523 58.100 -0.433 0.000 1.181 99 Y CB -0.711 37.502 38.460 -0.411 0.000 0.989 99 Y HN 0.193 nan 8.280 nan 0.000 0.527 100 A N -1.013 121.316 122.820 -0.819 0.000 1.908 100 A HA -0.269 4.041 4.320 -0.016 0.000 0.218 100 A C 2.496 179.918 177.584 -0.270 0.000 1.181 100 A CA 1.761 53.233 52.037 -0.942 0.000 0.627 100 A CB -1.727 16.391 19.000 -1.471 0.000 0.818 100 A HN 0.665 nan 8.150 nan 0.000 0.445 101 C N -1.094 118.121 119.300 -0.141 0.000 2.462 101 C HA -0.037 4.413 4.460 -0.016 0.000 0.278 101 C C 2.519 177.595 174.990 0.144 0.000 1.253 101 C CA 1.135 60.230 59.018 0.129 0.000 1.713 101 C CB -1.485 26.510 27.740 0.425 0.000 2.049 101 C HN 0.645 nan 8.230 nan 0.000 0.477 102 L N 1.989 123.293 121.223 0.135 0.000 1.997 102 L HA -0.186 4.145 4.340 -0.016 0.000 0.216 102 L C 2.840 179.648 176.870 -0.104 0.000 1.074 102 L CA 3.176 58.070 54.840 0.090 0.000 0.763 102 L CB -0.785 41.220 42.059 -0.090 0.000 0.890 102 L HN 0.595 nan 8.230 nan 0.000 0.434 103 S N -0.878 114.675 115.700 -0.245 0.000 2.399 103 S HA -0.212 4.248 4.470 -0.016 0.000 0.231 103 S C 2.085 176.636 174.600 -0.082 0.000 1.022 103 S CA 1.111 59.194 58.200 -0.195 0.000 0.983 103 S CB -0.616 62.483 63.200 -0.170 0.000 0.803 103 S HN 0.574 nan 8.310 nan 0.000 0.480 104 R N 0.671 121.160 120.500 -0.017 0.000 2.066 104 R HA 0.147 4.477 4.340 -0.016 0.000 0.232 104 R C 2.394 178.598 176.300 -0.159 0.000 1.131 104 R CA 1.684 57.755 56.100 -0.047 0.000 0.955 104 R CB -0.604 29.704 30.300 0.014 0.000 0.851 104 R HN 0.470 nan 8.270 nan 0.000 0.432 105 I N 0.611 121.086 120.570 -0.158 0.000 2.226 105 I HA -0.264 3.896 4.170 -0.016 0.000 0.245 105 I C 2.455 178.398 176.117 -0.291 0.000 1.100 105 I CA 1.333 62.479 61.300 -0.255 0.000 1.374 105 I CB -0.307 37.531 38.000 -0.270 0.000 1.057 105 I HN 0.130 nan 8.210 nan 0.000 0.413 106 R N 1.022 121.385 120.500 -0.228 0.000 2.097 106 R HA -0.204 4.126 4.340 -0.016 0.000 0.236 106 R C 2.506 178.699 176.300 -0.178 0.000 1.135 106 R CA 1.825 57.806 56.100 -0.199 0.000 0.934 106 R CB -0.737 29.475 30.300 -0.146 0.000 0.846 106 R HN 0.384 nan 8.270 nan 0.000 0.431 107 A N 1.096 123.817 122.820 -0.165 0.000 1.883 107 A HA -0.252 4.059 4.320 -0.016 0.000 0.217 107 A C 2.119 179.596 177.584 -0.177 0.000 1.186 107 A CA 1.548 53.498 52.037 -0.146 0.000 0.624 107 A CB -0.475 18.445 19.000 -0.134 0.000 0.822 107 A HN 0.385 nan 8.150 nan 0.000 0.444 108 Q N -0.619 119.008 119.800 -0.289 0.000 2.083 108 Q HA 0.007 4.337 4.340 -0.016 0.000 0.198 108 Q C 2.135 178.000 176.000 -0.225 0.000 0.969 108 Q CA 1.154 56.701 55.803 -0.426 0.000 0.838 108 Q CB -0.261 27.973 28.738 -0.840 0.000 0.900 108 Q HN 0.670 nan 8.270 nan 0.000 0.436 109 L N 0.194 121.284 121.223 -0.222 0.000 2.012 109 L HA -0.211 4.119 4.340 -0.016 0.000 0.210 109 L C 2.518 179.331 176.870 -0.095 0.000 1.073 109 L CA 1.105 55.847 54.840 -0.164 0.000 0.748 109 L CB -0.672 41.221 42.059 -0.276 0.000 0.891 109 L HN 0.240 nan 8.230 nan 0.000 0.431 110 A N -1.184 121.575 122.820 -0.101 0.000 1.978 110 A HA -0.214 4.096 4.320 -0.016 0.000 0.220 110 A C 2.479 180.051 177.584 -0.019 0.000 1.170 110 A CA 2.117 54.120 52.037 -0.057 0.000 0.636 110 A CB -0.552 18.412 19.000 -0.061 0.000 0.810 110 A HN 0.352 nan 8.150 nan 0.000 0.448 111 S N -0.649 115.048 115.700 -0.006 0.000 2.453 111 S HA 0.066 4.526 4.470 -0.016 0.000 0.231 111 S C 1.545 176.187 174.600 0.070 0.000 1.005 111 S CA 0.510 58.739 58.200 0.049 0.000 0.949 111 S CB -0.432 62.828 63.200 0.100 0.000 0.774 111 S HN 0.541 nan 8.310 nan 0.000 0.510 112 L N 1.765 123.027 121.223 0.064 0.000 2.450 112 L HA -0.031 4.299 4.340 -0.016 0.000 0.224 112 L C 0.772 177.666 176.870 0.039 0.000 1.149 112 L CA 0.501 55.380 54.840 0.064 0.000 0.816 112 L CB -0.612 41.482 42.059 0.058 0.000 0.932 112 L HN 0.472 nan 8.230 nan 0.000 0.449 122 P HA 0.574 nan 4.420 nan 0.000 0.282 122 P C -0.387 176.916 177.300 0.005 0.000 1.262 122 P CA -0.316 62.828 63.100 0.073 0.000 0.773 122 P CB 1.486 33.205 31.700 0.032 0.000 0.879 123 V N 4.473 124.395 119.914 0.013 0.000 2.680 123 V HA 0.405 4.515 4.120 -0.016 0.000 0.309 123 V C -0.195 175.698 176.094 -0.334 0.000 1.052 123 V CA -0.787 61.315 62.300 -0.330 0.000 0.908 123 V CB 2.094 33.448 31.823 -0.781 0.000 1.001 123 V HN 0.376 nan 8.190 nan 0.000 0.431 124 L N 4.325 125.251 121.223 -0.496 0.000 2.372 124 L HA 0.628 4.959 4.340 -0.016 0.000 0.274 124 L C -1.083 175.454 176.870 -0.554 0.000 0.988 124 L CA -0.067 54.574 54.840 -0.332 0.000 0.833 124 L CB 1.166 43.108 42.059 -0.195 0.000 1.236 124 L HN 0.471 nan 8.230 nan 0.000 0.410 125 F N 5.198 125.080 119.950 -0.114 0.000 2.404 125 F HA 0.408 4.925 4.527 -0.017 0.000 0.358 125 F C 0.057 175.943 175.800 0.143 0.000 1.120 125 F CA -0.104 57.852 58.000 -0.074 0.000 1.144 125 F CB 0.513 39.492 39.000 -0.034 0.000 1.133 125 F HN 0.256 nan 8.300 nan 0.000 0.495 126 F N 2.089 122.173 119.950 0.223 0.000 2.404 126 F HA 0.193 4.711 4.527 -0.015 0.000 0.345 126 F C 0.660 176.591 175.800 0.218 0.000 1.110 126 F CA -0.968 57.141 58.000 0.182 0.000 1.130 126 F CB 0.968 40.062 39.000 0.157 0.000 1.129 126 F HN 0.446 nan 8.300 nan 0.000 0.500 127 E N 6.347 126.772 120.200 0.375 0.000 2.070 127 E HA 0.206 4.546 4.350 -0.016 0.000 0.282 127 E C -0.116 176.668 176.600 0.306 0.000 1.104 127 E CA -0.182 56.398 56.400 0.301 0.000 0.876 127 E CB 0.348 30.177 29.700 0.215 0.000 1.055 127 E HN 0.654 nan 8.360 nan 0.000 0.401 128 R N 1.032 121.751 120.500 0.365 0.000 3.824 128 R HA -0.196 4.134 4.340 -0.016 0.000 0.502 128 R C -0.860 175.667 176.300 0.379 0.000 0.241 128 R CA 1.037 57.379 56.100 0.404 0.000 1.568 128 R CB -1.455 29.086 30.300 0.402 0.000 1.045 128 R HN 0.787 nan 8.270 nan 0.000 0.545 129 S N -2.085 113.834 115.700 0.365 0.000 2.611 129 S HA 0.394 4.854 4.470 -0.016 0.000 0.268 129 S C 0.656 175.368 174.600 0.187 0.000 1.156 129 S CA -0.445 57.934 58.200 0.298 0.000 0.817 129 S CB 1.632 65.129 63.200 0.494 0.000 1.122 129 S HN 0.992 nan 8.310 nan 0.000 0.466 130 V N -0.696 119.204 119.914 -0.023 0.000 2.626 130 V HA -0.040 4.070 4.120 -0.016 0.000 0.252 130 V C 1.810 177.934 176.094 0.050 0.000 1.067 130 V CA 1.415 63.691 62.300 -0.041 0.000 1.081 130 V CB -1.862 29.799 31.823 -0.270 0.000 0.686 130 V HN 0.844 nan 8.190 nan 0.000 0.468 131 Y N 2.814 123.296 120.300 0.304 0.000 2.133 131 Y HA -0.157 4.384 4.550 -0.016 0.000 0.287 131 Y C 3.144 179.056 175.900 0.019 0.000 1.134 131 Y CA 1.887 60.107 58.100 0.201 0.000 1.133 131 Y CB -0.691 37.870 38.460 0.168 0.000 0.987 131 Y HN 0.424 nan 8.280 nan 0.000 0.502 132 S N -0.569 115.291 115.700 0.266 0.000 2.423 132 S HA -0.216 4.244 4.470 -0.016 0.000 0.231 132 S C 1.784 176.586 174.600 0.336 0.000 1.014 132 S CA 1.086 59.422 58.200 0.226 0.000 0.965 132 S CB -0.495 63.017 63.200 0.520 0.000 0.785 132 S HN 0.511 nan 8.310 nan 0.000 0.495 133 D N 1.993 122.586 120.400 0.322 0.000 2.126 133 D HA -0.246 4.384 4.640 -0.016 0.000 0.190 133 D C 2.182 178.615 176.300 0.221 0.000 1.001 133 D CA 1.666 55.844 54.000 0.296 0.000 0.841 133 D CB -0.110 40.858 40.800 0.281 0.000 0.949 133 D HN 0.532 nan 8.370 nan 0.000 0.446 134 R N -1.384 119.142 120.500 0.043 0.000 2.057 134 R HA -0.075 4.255 4.340 -0.016 0.000 0.224 134 R C 2.440 178.591 176.300 -0.247 0.000 1.136 134 R CA 0.844 56.838 56.100 -0.176 0.000 0.968 134 R CB -0.349 29.422 30.300 -0.881 0.000 0.863 134 R HN 0.208 nan 8.270 nan 0.000 0.433 135 Y N -0.089 120.177 120.300 -0.058 0.000 2.519 135 Y HA 0.071 4.612 4.550 -0.014 0.000 0.287 135 Y C 1.827 177.605 175.900 -0.203 0.000 1.128 135 Y CA 0.083 58.087 58.100 -0.160 0.000 1.282 135 Y CB 0.387 38.622 38.460 -0.374 0.000 1.027 135 Y HN 0.088 nan 8.280 nan 0.000 0.551 136 I N -2.062 118.450 120.570 -0.097 0.000 2.726 136 I HA -0.090 4.071 4.170 -0.016 0.000 0.243 136 I C 1.598 177.577 176.117 -0.230 0.000 1.082 136 I CA 1.072 62.228 61.300 -0.240 0.000 1.447 136 I CB -1.069 36.688 38.000 -0.404 0.000 1.250 136 I HN 0.097 nan 8.210 nan 0.000 0.453 137 F N 1.637 121.589 119.950 0.003 0.000 2.123 137 F HA 0.057 4.574 4.527 -0.017 0.000 0.289 137 F C 2.762 178.537 175.800 -0.041 0.000 1.099 137 F CA 1.416 59.425 58.000 0.016 0.000 1.234 137 F CB -0.773 38.274 39.000 0.078 0.000 1.034 137 F HN -0.026 nan 8.300 nan 0.000 0.479 138 A N -0.798 122.089 122.820 0.112 0.000 1.883 138 A HA -0.232 4.078 4.320 -0.016 0.000 0.217 138 A C 2.312 179.787 177.584 -0.183 0.000 1.186 138 A CA 2.127 54.116 52.037 -0.080 0.000 0.624 138 A CB -1.349 17.471 19.000 -0.299 0.000 0.822 138 A HN 0.334 nan 8.150 nan 0.000 0.444 139 S N -0.162 115.452 115.700 -0.142 0.000 2.365 139 S HA -0.244 4.216 4.470 -0.016 0.000 0.225 139 S C 2.108 176.551 174.600 -0.262 0.000 1.039 139 S CA 1.754 59.760 58.200 -0.322 0.000 1.033 139 S CB -0.621 62.558 63.200 -0.034 0.000 0.887 139 S HN 0.757 nan 8.310 nan 0.000 0.447 140 N N 0.437 119.058 118.700 -0.132 0.000 2.188 140 N HA -0.054 4.677 4.740 -0.016 0.000 0.184 140 N C 1.884 177.360 175.510 -0.057 0.000 1.018 140 N CA 1.119 54.117 53.050 -0.087 0.000 0.858 140 N CB -0.192 38.238 38.487 -0.095 0.000 0.989 140 N HN 0.431 nan 8.380 nan 0.000 0.426 141 L N -0.048 121.152 121.223 -0.039 0.000 2.083 141 L HA -0.184 4.146 4.340 -0.016 0.000 0.209 141 L C 2.460 179.277 176.870 -0.088 0.000 1.083 141 L CA 1.091 55.921 54.840 -0.016 0.000 0.752 141 L CB -0.701 41.371 42.059 0.022 0.000 0.899 141 L HN 0.264 nan 8.230 nan 0.000 0.433 142 Y N 1.315 121.389 120.300 -0.377 0.000 2.133 142 Y HA -0.235 4.305 4.550 -0.018 0.000 0.287 142 Y C 2.440 178.140 175.900 -0.334 0.000 1.134 142 Y CA 1.610 59.419 58.100 -0.486 0.000 1.133 142 Y CB -0.263 37.478 38.460 -1.199 0.000 0.987 142 Y HN 0.143 nan 8.280 nan 0.000 0.502 143 E N -0.356 119.566 120.200 -0.463 0.000 2.130 143 E HA -0.199 4.141 4.350 -0.016 0.000 0.196 143 E C 2.073 178.501 176.600 -0.287 0.000 0.998 143 E CA 1.665 57.829 56.400 -0.392 0.000 0.806 143 E CB -0.239 29.350 29.700 -0.185 0.000 0.738 143 E HN 0.351 nan 8.360 nan 0.000 0.459 144 S N 0.029 115.617 115.700 -0.187 0.000 2.603 144 S HA -0.063 4.397 4.470 -0.016 0.000 0.229 144 S C 0.145 174.672 174.600 -0.121 0.000 0.972 144 S CA 0.354 58.492 58.200 -0.104 0.000 0.935 144 S CB -0.090 63.101 63.200 -0.015 0.000 0.769 144 S HN 0.282 nan 8.310 nan 0.000 0.536 145 E N -0.274 119.808 120.200 -0.197 0.000 2.971 145 E HA -0.185 4.155 4.350 -0.016 0.000 0.278 145 E C 0.632 177.186 176.600 -0.076 0.000 1.009 145 E CA 0.614 56.922 56.400 -0.153 0.000 0.862 145 E CB -1.914 27.712 29.700 -0.123 0.000 1.436 145 E HN 0.432 nan 8.360 nan 0.000 0.434 146 S N -0.619 115.049 115.700 -0.053 0.000 2.446 146 S HA 0.073 4.534 4.470 -0.016 0.000 0.225 146 S C 0.908 175.519 174.600 0.019 0.000 1.016 146 S CA 0.612 58.802 58.200 -0.016 0.000 0.943 146 S CB 0.210 63.407 63.200 -0.005 0.000 0.786 146 S HN 0.215 nan 8.310 nan 0.000 0.508 147 M N 2.581 122.212 119.600 0.050 0.000 2.404 147 M HA 0.330 4.800 4.480 -0.016 0.000 0.338 147 M C -0.267 176.123 176.300 0.151 0.000 1.150 147 M CA -0.786 54.593 55.300 0.131 0.000 1.016 147 M CB 1.484 34.224 32.600 0.235 0.000 1.672 147 M HN 0.157 nan 8.290 nan 0.000 0.448 148 N N 1.064 119.842 118.700 0.132 0.000 2.431 148 N HA 0.181 4.911 4.740 -0.016 0.000 0.289 148 N C 0.293 175.974 175.510 0.285 0.000 1.277 148 N CA -0.373 52.768 53.050 0.153 0.000 0.972 148 N CB 0.387 38.907 38.487 0.056 0.000 1.143 148 N HN 0.451 nan 8.380 nan 0.000 0.578 149 E N -0.631 119.729 120.200 0.267 0.000 2.106 149 E HA -0.093 4.247 4.350 -0.016 0.000 0.192 149 E C 1.492 178.195 176.600 0.170 0.000 0.984 149 E CA 1.446 58.028 56.400 0.303 0.000 0.806 149 E CB -0.761 29.073 29.700 0.223 0.000 0.750 149 E HN 0.703 nan 8.360 nan 0.000 0.458 150 T N 1.578 116.181 114.554 0.082 0.000 2.674 150 T HA -0.134 4.206 4.350 -0.016 0.000 0.265 150 T C 1.797 176.474 174.700 -0.039 0.000 1.039 150 T CA 1.382 63.480 62.100 -0.002 0.000 1.150 150 T CB -0.174 68.664 68.868 -0.051 0.000 0.864 150 T HN 0.241 nan 8.240 nan 0.000 0.427 151 E N 0.049 120.213 120.200 -0.060 0.000 2.077 151 E HA -0.137 4.203 4.350 -0.016 0.000 0.193 151 E C 1.946 178.689 176.600 0.239 0.000 0.989 151 E CA 0.934 57.241 56.400 -0.155 0.000 0.800 151 E CB -0.159 29.479 29.700 -0.104 0.000 0.746 151 E HN 0.636 nan 8.360 nan 0.000 0.452 152 W N 1.356 122.688 121.300 0.054 0.000 2.388 152 W HA -0.152 4.496 4.660 -0.020 0.000 0.294 152 W C 1.534 178.079 176.519 0.043 0.000 1.212 152 W CA 1.368 58.734 57.345 0.035 0.000 1.271 152 W CB 0.103 29.408 29.460 -0.258 0.000 1.126 152 W HN 0.038 nan 8.180 nan 0.000 0.535 153 T N 1.643 116.165 114.554 -0.053 0.000 2.777 153 T HA -0.180 4.160 4.350 -0.016 0.000 0.266 153 T C 1.763 176.418 174.700 -0.075 0.000 1.040 153 T CA 1.733 63.729 62.100 -0.174 0.000 1.141 153 T CB -0.370 68.447 68.868 -0.085 0.000 0.868 153 T HN 0.125 nan 8.240 nan 0.000 0.444 154 I N -0.049 120.549 120.570 0.047 0.000 2.252 154 I HA -0.138 4.022 4.170 -0.016 0.000 0.245 154 I C 2.255 178.539 176.117 0.278 0.000 1.102 154 I CA 1.262 62.643 61.300 0.136 0.000 1.385 154 I CB -0.304 37.757 38.000 0.101 0.000 1.064 154 I HN 0.225 nan 8.210 nan 0.000 0.414 155 Y N 1.786 122.255 120.300 0.281 0.000 2.145 155 Y HA -0.301 4.237 4.550 -0.020 0.000 0.286 155 Y C 2.568 178.539 175.900 0.118 0.000 1.145 155 Y CA 1.719 59.980 58.100 0.270 0.000 1.148 155 Y CB -0.299 38.349 38.460 0.314 0.000 0.981 155 Y HN 0.171 nan 8.280 nan 0.000 0.507 156 Q N -0.426 119.235 119.800 -0.233 0.000 2.119 156 Q HA -0.197 4.133 4.340 -0.016 0.000 0.201 156 Q C 1.840 177.723 176.000 -0.195 0.000 0.972 156 Q CA 1.500 57.062 55.803 -0.401 0.000 0.847 156 Q CB -0.240 28.142 28.738 -0.593 0.000 0.903 156 Q HN 0.454 nan 8.270 nan 0.000 0.433 157 D N -0.046 120.295 120.400 -0.098 0.000 2.104 157 D HA -0.188 4.442 4.640 -0.016 0.000 0.194 157 D C 1.371 177.706 176.300 0.059 0.000 0.994 157 D CA 0.995 54.983 54.000 -0.019 0.000 0.830 157 D CB -0.192 40.604 40.800 -0.007 0.000 0.959 157 D HN 0.301 nan 8.370 nan 0.000 0.452 158 W N 0.894 122.142 121.300 -0.086 0.000 2.335 158 W HA -0.189 4.464 4.660 -0.011 0.000 0.311 158 W C 2.539 179.035 176.519 -0.037 0.000 1.213 158 W CA 2.012 59.336 57.345 -0.036 0.000 1.274 158 W CB -0.705 28.717 29.460 -0.063 0.000 1.148 158 W HN 0.164 nan 8.180 nan 0.000 0.498 159 H N -0.046 118.864 119.070 -0.266 0.000 2.353 159 H HA -0.147 4.398 4.556 -0.018 0.000 0.300 159 H C 1.615 176.748 175.328 -0.324 0.000 1.090 159 H CA 2.175 57.959 56.048 -0.441 0.000 1.327 159 H CB -0.415 29.025 29.762 -0.537 0.000 1.383 159 H HN 0.035 nan 8.280 nan 0.000 0.508 160 D N -0.027 120.336 120.400 -0.061 0.000 2.116 160 D HA -0.189 4.441 4.640 -0.016 0.000 0.193 160 D C 2.026 178.271 176.300 -0.091 0.000 0.998 160 D CA 1.180 55.163 54.000 -0.029 0.000 0.836 160 D CB -0.736 40.067 40.800 0.005 0.000 0.951 160 D HN 0.463 nan 8.370 nan 0.000 0.449 161 W N 0.664 121.784 121.300 -0.299 0.000 2.379 161 W HA -0.112 4.543 4.660 -0.007 0.000 0.307 161 W C 2.176 178.450 176.519 -0.407 0.000 1.200 161 W CA 1.024 58.182 57.345 -0.311 0.000 1.297 161 W CB -0.233 29.063 29.460 -0.273 0.000 1.140 161 W HN -0.168 nan 8.180 nan 0.000 0.507 162 M N 0.529 119.795 119.600 -0.556 0.000 2.089 162 M HA -0.274 4.196 4.480 -0.016 0.000 0.257 162 M C 1.836 177.831 176.300 -0.508 0.000 1.071 162 M CA 2.280 57.188 55.300 -0.653 0.000 1.096 162 M CB -2.243 29.814 32.600 -0.906 0.000 1.330 162 M HN 0.267 nan 8.290 nan 0.000 0.403 163 N N 0.660 119.066 118.700 -0.490 0.000 2.166 163 N HA -0.188 4.542 4.740 -0.016 0.000 0.186 163 N C 1.429 176.770 175.510 -0.283 0.000 1.019 163 N CA 1.646 54.495 53.050 -0.334 0.000 0.856 163 N CB -0.209 38.127 38.487 -0.252 0.000 0.993 163 N HN 0.287 nan 8.380 nan 0.000 0.426 164 N N 0.160 118.657 118.700 -0.339 0.000 2.036 164 N HA -0.183 4.547 4.740 -0.016 0.000 0.195 164 N C 1.475 176.703 175.510 -0.471 0.000 1.037 164 N CA 1.596 54.440 53.050 -0.344 0.000 0.855 164 N CB -0.263 38.022 38.487 -0.336 0.000 1.033 164 N HN 0.343 nan 8.380 nan 0.000 0.423 165 Q N -1.174 118.165 119.800 -0.767 0.000 2.079 165 Q HA -0.046 4.284 4.340 -0.016 0.000 0.200 165 Q C 1.192 176.600 176.000 -0.986 0.000 0.974 165 Q CA 1.194 56.373 55.803 -1.041 0.000 0.840 165 Q CB -0.179 27.589 28.738 -1.617 0.000 0.898 165 Q HN 0.559 nan 8.270 nan 0.000 0.430 166 F N -1.036 118.710 119.950 -0.341 0.000 2.688 166 F HA 0.309 4.825 4.527 -0.018 0.000 0.310 166 F C 1.899 177.593 175.800 -0.176 0.000 1.098 166 F CA -0.125 57.730 58.000 -0.243 0.000 1.228 166 F CB 0.266 39.109 39.000 -0.261 0.000 1.042 166 F HN 0.041 nan 8.300 nan 0.000 0.557 167 G N 0.054 108.815 108.800 -0.065 0.000 2.418 167 G HA2 -0.219 3.731 3.960 -0.016 0.000 0.217 167 G HA3 -0.219 3.731 3.960 -0.016 0.000 0.217 167 G C 1.641 176.559 174.900 0.031 0.000 1.158 167 G CA 0.701 45.791 45.100 -0.015 0.000 0.771 167 G HN 0.136 nan 8.290 nan 0.000 0.545 168 Q N 0.979 120.776 119.800 -0.005 0.000 2.135 168 Q HA -0.103 4.227 4.340 -0.016 0.000 0.204 168 Q C 3.035 179.060 176.000 0.042 0.000 0.981 168 Q CA 1.749 57.559 55.803 0.011 0.000 0.856 168 Q CB -0.502 28.224 28.738 -0.020 0.000 0.902 168 Q HN 0.651 nan 8.270 nan 0.000 0.425 169 S N -0.654 115.081 115.700 0.057 0.000 2.406 169 S HA 0.044 4.504 4.470 -0.016 0.000 0.224 169 S C 1.701 176.369 174.600 0.114 0.000 1.030 169 S CA 0.259 58.507 58.200 0.079 0.000 0.958 169 S CB -0.226 63.028 63.200 0.089 0.000 0.811 169 S HN 0.292 nan 8.310 nan 0.000 0.489 170 L N 1.510 122.806 121.223 0.122 0.000 2.645 170 L HA 0.302 4.633 4.340 -0.016 0.000 0.234 170 L C 0.445 177.467 176.870 0.254 0.000 1.165 170 L CA 0.026 54.980 54.840 0.190 0.000 0.944 170 L CB -0.415 41.686 42.059 0.069 0.000 1.149 170 L HN 0.332 nan 8.230 nan 0.000 0.446 171 E N 1.649 121.961 120.200 0.187 0.000 2.406 171 E HA 0.121 4.461 4.350 -0.016 0.000 0.258 171 E C -0.389 176.307 176.600 0.160 0.000 1.043 171 E CA -0.140 56.369 56.400 0.181 0.000 0.929 171 E CB 0.629 30.390 29.700 0.102 0.000 0.969 171 E HN 0.292 nan 8.360 nan 0.000 0.462 172 L N 4.158 125.504 121.223 0.205 0.000 2.380 172 L HA 0.073 4.403 4.340 -0.016 0.000 0.273 172 L C 1.030 177.918 176.870 0.031 0.000 1.138 172 L CA -0.337 54.576 54.840 0.123 0.000 0.832 172 L CB 0.652 42.840 42.059 0.216 0.000 1.124 172 L HN 0.569 nan 8.230 nan 0.000 0.454 173 D N 1.855 122.226 120.400 -0.049 0.000 2.305 173 D HA 0.136 4.766 4.640 -0.016 0.000 0.206 173 D C 0.748 177.004 176.300 -0.073 0.000 0.974 173 D CA 0.545 54.495 54.000 -0.084 0.000 0.871 173 D CB 0.970 41.678 40.800 -0.153 0.000 0.947 173 D HN 0.729 nan 8.370 nan 0.000 0.516 174 G N -0.069 108.724 108.800 -0.012 0.000 2.576 174 G HA2 0.547 4.497 3.960 -0.016 0.000 0.290 174 G HA3 0.547 4.497 3.960 -0.016 0.000 0.290 174 G C -1.754 173.263 174.900 0.196 0.000 1.442 174 G CA -0.714 44.467 45.100 0.135 0.000 0.792 174 G HN -0.004 nan 8.290 nan 0.000 0.491 175 I N 0.561 121.274 120.570 0.239 0.000 2.466 175 I HA 0.407 4.567 4.170 -0.016 0.000 0.289 175 I C -0.566 175.567 176.117 0.026 0.000 1.026 175 I CA -0.708 60.655 61.300 0.105 0.000 1.078 175 I CB 2.256 40.219 38.000 -0.062 0.000 1.249 175 I HN 0.237 nan 8.210 nan 0.000 0.429 176 I N 6.339 126.952 120.570 0.072 0.000 2.304 176 I HA 0.172 4.332 4.170 -0.016 0.000 0.291 176 I C -0.982 175.140 176.117 0.007 0.000 1.018 176 I CA -0.656 60.624 61.300 -0.033 0.000 1.260 176 I CB 0.803 38.846 38.000 0.072 0.000 1.390 176 I HN 0.441 nan 8.210 nan 0.000 0.475 177 Y N 8.035 128.190 120.300 -0.241 0.000 2.385 177 Y HA 0.445 4.985 4.550 -0.016 0.000 0.341 177 Y C -0.732 175.011 175.900 -0.262 0.000 0.965 177 Y CA -1.339 56.627 58.100 -0.223 0.000 1.180 177 Y CB 0.713 39.021 38.460 -0.254 0.000 1.139 177 Y HN 0.350 nan 8.280 nan 0.000 0.502 178 L N 7.296 128.318 121.223 -0.336 0.000 2.295 178 L HA 0.327 4.657 4.340 -0.016 0.000 0.288 178 L C -0.019 176.480 176.870 -0.618 0.000 1.079 178 L CA -0.227 54.307 54.840 -0.511 0.000 0.830 178 L CB 0.751 42.570 42.059 -0.401 0.000 1.200 178 L HN 0.589 nan 8.230 nan 0.000 0.438 179 Q N 3.487 122.823 119.800 -0.773 0.000 2.314 179 Q HA 0.678 5.008 4.340 -0.016 0.000 0.259 179 Q C -1.194 174.640 176.000 -0.277 0.000 0.951 179 Q CA -0.482 54.897 55.803 -0.706 0.000 0.909 179 Q CB 1.825 30.052 28.738 -0.852 0.000 1.236 179 Q HN 0.757 nan 8.270 nan 0.000 0.444 180 A N 2.773 125.527 122.820 -0.111 0.000 2.449 180 A HA 0.570 4.880 4.320 -0.016 0.000 0.302 180 A C -0.283 177.289 177.584 -0.020 0.000 1.048 180 A CA -0.592 51.421 52.037 -0.040 0.000 0.708 180 A CB 1.441 20.433 19.000 -0.014 0.000 1.274 180 A HN 0.825 nan 8.150 nan 0.000 0.410 181 T N 0.404 114.924 114.554 -0.057 0.000 2.903 181 T HA 0.282 4.622 4.350 -0.016 0.000 0.314 181 T C -1.698 172.888 174.700 -0.191 0.000 1.078 181 T CA -0.504 61.487 62.100 -0.182 0.000 1.114 181 T CB 0.293 69.103 68.868 -0.097 0.000 0.987 181 T HN 0.284 nan 8.240 nan 0.000 0.548 182 P HA -0.130 nan 4.420 nan 0.000 0.217 182 P C 1.197 178.451 177.300 -0.077 0.000 1.148 182 P CA 1.188 64.194 63.100 -0.157 0.000 0.834 182 P CB 0.066 31.670 31.700 -0.160 0.000 0.783 183 E N -1.628 118.527 120.200 -0.075 0.000 2.072 183 E HA -0.082 4.258 4.350 -0.016 0.000 0.190 183 E C 2.046 178.637 176.600 -0.016 0.000 0.982 183 E CA 1.286 57.643 56.400 -0.071 0.000 0.803 183 E CB -1.541 28.143 29.700 -0.026 0.000 0.755 183 E HN 0.174 nan 8.360 nan 0.000 0.453 184 T N 0.145 114.734 114.554 0.058 0.000 2.684 184 T HA -0.185 4.155 4.350 -0.016 0.000 0.267 184 T C 1.992 176.753 174.700 0.102 0.000 1.036 184 T CA 1.363 63.538 62.100 0.125 0.000 1.148 184 T CB -0.561 68.349 68.868 0.071 0.000 0.863 184 T HN 0.272 nan 8.240 nan 0.000 0.436 185 C N 0.778 120.107 119.300 0.048 0.000 2.429 185 C HA 0.048 4.498 4.460 -0.016 0.000 0.277 185 C C 2.614 177.631 174.990 0.045 0.000 1.262 185 C CA 0.134 59.183 59.018 0.052 0.000 1.733 185 C CB -1.304 26.463 27.740 0.045 0.000 2.010 185 C HN 0.460 nan 8.230 nan 0.000 0.483 186 L N 0.297 121.527 121.223 0.011 0.000 2.046 186 L HA -0.147 4.183 4.340 -0.016 0.000 0.208 186 L C 2.334 179.255 176.870 0.084 0.000 1.077 186 L CA 2.016 56.859 54.840 0.005 0.000 0.747 186 L CB -0.995 41.031 42.059 -0.055 0.000 0.896 186 L HN 0.451 nan 8.230 nan 0.000 0.432 187 H N -1.046 118.107 119.070 0.139 0.000 2.321 187 H HA -0.093 4.453 4.556 -0.016 0.000 0.300 187 H C 2.309 177.707 175.328 0.117 0.000 1.087 187 H CA 1.684 57.820 56.048 0.146 0.000 1.319 187 H CB 0.019 29.827 29.762 0.077 0.000 1.379 187 H HN 0.265 nan 8.280 nan 0.000 0.501 188 R N 0.256 120.868 120.500 0.186 0.000 2.120 188 R HA -0.106 4.224 4.340 -0.016 0.000 0.234 188 R C 2.206 178.531 176.300 0.042 0.000 1.123 188 R CA 1.225 57.385 56.100 0.099 0.000 0.975 188 R CB -0.210 30.135 30.300 0.076 0.000 0.866 188 R HN 0.369 nan 8.270 nan 0.000 0.446 189 I N -0.389 120.172 120.570 -0.014 0.000 2.208 189 I HA -0.313 3.847 4.170 -0.016 0.000 0.245 189 I C 1.536 177.484 176.117 -0.282 0.000 1.097 189 I CA 1.594 62.786 61.300 -0.180 0.000 1.363 189 I CB -0.189 37.630 38.000 -0.302 0.000 1.051 189 I HN 0.176 nan 8.210 nan 0.000 0.413 190 Y N -0.217 120.103 120.300 0.033 0.000 2.519 190 Y HA -0.002 4.538 4.550 -0.016 0.000 0.287 190 Y C 2.221 178.141 175.900 0.033 0.000 1.128 190 Y CA 0.243 58.362 58.100 0.031 0.000 1.282 190 Y CB 0.026 38.511 38.460 0.042 0.000 1.027 190 Y HN 0.072 nan 8.280 nan 0.000 0.551 191 L N -0.166 121.149 121.223 0.153 0.000 1.961 191 L HA -0.244 4.086 4.340 -0.016 0.000 0.209 191 L C 2.710 179.609 176.870 0.049 0.000 1.075 191 L CA 1.501 56.394 54.840 0.088 0.000 0.749 191 L CB -0.452 41.644 42.059 0.061 0.000 0.890 191 L HN 0.118 nan 8.230 nan 0.000 0.433 192 R N 0.280 120.794 120.500 0.023 0.000 2.140 192 R HA -0.219 4.111 4.340 -0.016 0.000 0.250 192 R C 1.236 177.537 176.300 0.001 0.000 1.150 192 R CA 1.650 57.754 56.100 0.007 0.000 0.966 192 R CB -0.509 29.791 30.300 -0.001 0.000 0.869 192 R HN 0.610 nan 8.270 nan 0.000 0.445 193 G N 0.490 109.280 108.800 -0.016 0.000 2.176 193 G HA2 -0.333 3.617 3.960 -0.016 0.000 0.252 193 G HA3 -0.333 3.617 3.960 -0.016 0.000 0.252 193 G C -0.457 174.426 174.900 -0.029 0.000 1.024 193 G CA 0.405 45.499 45.100 -0.010 0.000 0.755 193 G HN 0.427 nan 8.290 nan 0.000 0.507 194 R N 0.039 120.509 120.500 -0.051 0.000 2.585 194 R HA 0.064 4.394 4.340 -0.016 0.000 0.275 194 R C 1.547 177.811 176.300 -0.059 0.000 1.018 194 R CA 0.407 56.484 56.100 -0.039 0.000 1.072 194 R CB 0.224 30.508 30.300 -0.026 0.000 0.953 194 R HN 0.426 nan 8.270 nan 0.000 0.419 195 N N 2.165 120.850 118.700 -0.026 0.000 2.244 195 N HA -0.177 4.553 4.740 -0.016 0.000 0.183 195 N C 0.517 176.000 175.510 -0.046 0.000 1.016 195 N CA 1.206 54.242 53.050 -0.023 0.000 0.866 195 N CB 0.340 38.827 38.487 0.000 0.000 0.980 195 N HN 0.497 nan 8.380 nan 0.000 0.430 196 E N 0.698 120.875 120.200 -0.039 0.000 2.150 196 E HA -0.103 4.237 4.350 -0.016 0.000 0.193 196 E C 1.090 177.528 176.600 -0.271 0.000 0.985 196 E CA 0.994 57.371 56.400 -0.039 0.000 0.814 196 E CB 0.036 29.791 29.700 0.092 0.000 0.752 196 E HN 0.479 nan 8.360 nan 0.000 0.466 197 E N 0.188 120.192 120.200 -0.327 0.000 2.474 197 E HA -0.061 4.279 4.350 -0.016 0.000 0.195 197 E C 1.674 178.023 176.600 -0.418 0.000 1.039 197 E CA 0.082 56.160 56.400 -0.536 0.000 0.881 197 E CB 0.131 29.600 29.700 -0.384 0.000 0.970 197 E HN 0.378 nan 8.360 nan 0.000 0.486 198 Q N 0.235 119.874 119.800 -0.269 0.000 2.226 198 Q HA -0.076 4.254 4.340 -0.016 0.000 0.204 198 Q C 1.797 177.779 176.000 -0.031 0.000 0.975 198 Q CA 1.567 57.282 55.803 -0.147 0.000 0.866 198 Q CB -0.230 28.515 28.738 0.012 0.000 0.915 198 Q HN 0.148 nan 8.270 nan 0.000 0.440 199 G N 1.038 109.783 108.800 -0.092 0.000 2.920 199 G HA2 0.104 4.054 3.960 -0.016 0.000 0.208 199 G HA3 0.104 4.054 3.960 -0.016 0.000 0.208 199 G C 0.413 175.281 174.900 -0.053 0.000 1.159 199 G CA -0.446 44.630 45.100 -0.040 0.000 0.784 199 G HN 0.282 nan 8.290 nan 0.000 0.535 200 I N 3.022 123.519 120.570 -0.122 0.000 2.581 200 I HA 0.092 4.252 4.170 -0.016 0.000 0.285 200 I C -1.558 174.574 176.117 0.025 0.000 1.129 200 I CA -1.494 59.748 61.300 -0.098 0.000 1.397 200 I CB 0.943 38.868 38.000 -0.126 0.000 1.399 200 I HN 0.015 nan 8.210 nan 0.000 0.537 201 P HA -0.031 nan 4.420 nan 0.000 0.271 201 P C 0.532 177.905 177.300 0.122 0.000 1.216 201 P CA -0.400 62.750 63.100 0.083 0.000 0.776 201 P CB 1.065 32.812 31.700 0.080 0.000 0.881 202 L N 3.033 124.306 121.223 0.083 0.000 2.131 202 L HA -0.207 4.123 4.340 -0.016 0.000 0.210 202 L C 1.906 178.825 176.870 0.082 0.000 1.092 202 L CA 2.004 56.884 54.840 0.067 0.000 0.759 202 L CB -1.040 41.034 42.059 0.024 0.000 0.903 202 L HN 0.275 nan 8.230 nan 0.000 0.435 203 E N -1.469 118.784 120.200 0.087 0.000 2.118 203 E HA -0.287 4.053 4.350 -0.016 0.000 0.195 203 E C 1.946 178.627 176.600 0.135 0.000 0.992 203 E CA 1.730 58.182 56.400 0.086 0.000 0.804 203 E CB -0.649 29.095 29.700 0.074 0.000 0.741 203 E HN 0.630 nan 8.360 nan 0.000 0.458 204 Y N 1.029 121.356 120.300 0.045 0.000 2.145 204 Y HA -0.152 4.387 4.550 -0.017 0.000 0.286 204 Y C 1.803 177.753 175.900 0.084 0.000 1.145 204 Y CA 1.402 59.542 58.100 0.067 0.000 1.148 204 Y CB -0.183 38.331 38.460 0.090 0.000 0.981 204 Y HN -0.014 nan 8.280 nan 0.000 0.507 205 L N -0.223 121.072 121.223 0.120 0.000 2.083 205 L HA -0.210 4.121 4.340 -0.016 0.000 0.209 205 L C 2.282 179.178 176.870 0.043 0.000 1.083 205 L CA 1.721 56.586 54.840 0.042 0.000 0.752 205 L CB -0.585 41.522 42.059 0.079 0.000 0.899 205 L HN 0.321 nan 8.230 nan 0.000 0.433 206 E N 0.207 120.439 120.200 0.055 0.000 2.072 206 E HA -0.224 4.116 4.350 -0.016 0.000 0.191 206 E C 2.188 178.869 176.600 0.136 0.000 0.985 206 E CA 1.070 57.527 56.400 0.094 0.000 0.801 206 E CB 0.045 29.778 29.700 0.055 0.000 0.750 206 E HN 0.392 nan 8.360 nan 0.000 0.452 207 K N 0.632 121.059 120.400 0.046 0.000 2.032 207 K HA -0.151 4.160 4.320 -0.016 0.000 0.209 207 K C 2.216 178.835 176.600 0.031 0.000 1.048 207 K CA 1.140 57.443 56.287 0.028 0.000 0.927 207 K CB -0.156 32.314 32.500 -0.050 0.000 0.712 207 K HN 0.093 nan 8.250 nan 0.000 0.441 208 L N -0.306 120.862 121.223 -0.092 0.000 2.046 208 L HA -0.226 4.105 4.340 -0.016 0.000 0.208 208 L C 2.587 179.576 176.870 0.199 0.000 1.077 208 L CA 1.513 56.299 54.840 -0.090 0.000 0.747 208 L CB -0.678 41.235 42.059 -0.243 0.000 0.896 208 L HN 0.337 nan 8.230 nan 0.000 0.432 209 H N -0.597 118.554 119.070 0.134 0.000 2.289 209 H HA -0.315 4.231 4.556 -0.017 0.000 0.296 209 H C 2.200 177.663 175.328 0.226 0.000 1.091 209 H CA 2.376 58.538 56.048 0.190 0.000 1.274 209 H CB -0.358 29.481 29.762 0.129 0.000 1.364 209 H HN 0.302 nan 8.280 nan 0.000 0.490 210 Y N 1.436 121.774 120.300 0.064 0.000 2.128 210 Y HA -0.190 4.350 4.550 -0.017 0.000 0.284 210 Y C 2.286 178.182 175.900 -0.007 0.000 1.154 210 Y CA 2.039 60.146 58.100 0.012 0.000 1.149 210 Y CB -0.185 38.320 38.460 0.074 0.000 0.976 210 Y HN 0.169 nan 8.280 nan 0.000 0.505 211 K N -1.104 119.317 120.400 0.035 0.000 2.063 211 K HA -0.235 4.075 4.320 -0.016 0.000 0.208 211 K C 1.845 178.372 176.600 -0.121 0.000 1.048 211 K CA 1.938 58.170 56.287 -0.091 0.000 0.928 211 K CB -0.467 31.982 32.500 -0.086 0.000 0.713 211 K HN 0.470 nan 8.250 nan 0.000 0.442 212 H N 0.833 119.853 119.070 -0.084 0.000 2.290 212 H HA -0.102 4.445 4.556 -0.016 0.000 0.298 212 H C 2.198 177.259 175.328 -0.445 0.000 1.087 212 H CA 1.611 57.544 56.048 -0.192 0.000 1.291 212 H CB 0.107 29.775 29.762 -0.156 0.000 1.369 212 H HN 0.170 nan 8.280 nan 0.000 0.492 213 E N 0.354 120.372 120.200 -0.303 0.000 2.033 213 E HA -0.179 4.161 4.350 -0.016 0.000 0.199 213 E C 2.464 178.748 176.600 -0.526 0.000 1.011 213 E CA 1.624 57.742 56.400 -0.470 0.000 0.815 213 E CB -0.495 28.916 29.700 -0.482 0.000 0.755 213 E HN 0.551 nan 8.360 nan 0.000 0.451 214 S N 0.484 115.944 115.700 -0.400 0.000 2.400 214 S HA -0.173 4.287 4.470 -0.016 0.000 0.232 214 S C 1.753 176.304 174.600 -0.083 0.000 1.025 214 S CA 1.228 59.297 58.200 -0.219 0.000 0.993 214 S CB -0.604 62.407 63.200 -0.317 0.000 0.808 214 S HN 0.417 nan 8.310 nan 0.000 0.478 215 W N 2.283 123.401 121.300 -0.303 0.000 2.444 215 W HA 0.260 4.912 4.660 -0.014 0.000 0.308 215 W C 1.637 177.996 176.519 -0.265 0.000 1.183 215 W CA 0.500 57.689 57.345 -0.260 0.000 1.340 215 W CB -0.593 28.709 29.460 -0.264 0.000 1.138 215 W HN 0.242 nan 8.180 nan 0.000 0.510 216 L N -0.081 120.813 121.223 -0.549 0.000 2.408 216 L HA 0.083 4.413 4.340 -0.016 0.000 0.215 216 L C 2.228 178.835 176.870 -0.437 0.000 1.081 216 L CA 0.405 54.785 54.840 -0.766 0.000 0.840 216 L CB -0.280 41.070 42.059 -1.182 0.000 1.002 216 L HN 0.096 nan 8.230 nan 0.000 0.468 217 L N -1.775 119.218 121.223 -0.383 0.000 2.453 217 L HA 0.100 4.430 4.340 -0.016 0.000 0.190 217 L C 2.577 179.328 176.870 -0.198 0.000 1.093 217 L CA 0.305 54.974 54.840 -0.284 0.000 0.834 217 L CB -0.116 41.742 42.059 -0.334 0.000 1.090 217 L HN 0.165 nan 8.230 nan 0.000 0.489 218 H N 1.493 120.504 119.070 -0.098 0.000 2.495 218 H HA 0.096 4.642 4.556 -0.017 0.000 0.287 218 H C 0.254 175.544 175.328 -0.063 0.000 1.033 218 H CA 0.475 56.479 56.048 -0.073 0.000 1.307 218 H CB -0.018 29.692 29.762 -0.086 0.000 1.401 218 H HN 0.260 nan 8.280 nan 0.000 0.555 219 R N 0.823 121.328 120.500 0.007 0.000 3.422 219 R HA -0.137 4.193 4.340 -0.016 0.000 0.267 219 R C 0.250 176.565 176.300 0.025 0.000 1.074 219 R CA 1.009 57.110 56.100 0.001 0.000 0.718 219 R CB -3.155 27.137 30.300 -0.014 0.000 1.157 219 R HN 0.598 nan 8.270 nan 0.000 0.440 232 P HA 0.459 nan 4.420 nan 0.000 0.266 232 P C -0.848 176.608 177.300 0.260 0.000 1.215 232 P CA 0.271 63.465 63.100 0.158 0.000 0.763 232 P CB 0.270 32.057 31.700 0.146 0.000 0.806 233 I N 3.750 124.380 120.570 0.101 0.000 2.389 233 I HA 0.274 4.435 4.170 -0.016 0.000 0.288 233 I C -0.192 175.736 176.117 -0.315 0.000 0.999 233 I CA -1.086 60.153 61.300 -0.102 0.000 1.129 233 I CB 1.710 39.606 38.000 -0.173 0.000 1.288 233 I HN 0.179 nan 8.210 nan 0.000 0.444 234 L N 6.606 127.358 121.223 -0.786 0.000 2.275 234 L HA 0.523 4.853 4.340 -0.016 0.000 0.288 234 L C -0.299 176.332 176.870 -0.399 0.000 1.046 234 L CA 0.547 54.922 54.840 -0.775 0.000 0.805 234 L CB 1.325 42.566 42.059 -1.364 0.000 1.193 234 L HN 0.518 nan 8.230 nan 0.000 0.426 235 T N 6.753 121.149 114.554 -0.262 0.000 2.758 235 T HA 0.527 4.867 4.350 -0.016 0.000 0.285 235 T C -0.281 174.259 174.700 -0.267 0.000 0.981 235 T CA -0.266 61.703 62.100 -0.219 0.000 0.965 235 T CB 0.547 69.343 68.868 -0.120 0.000 0.927 235 T HN 0.437 nan 8.240 nan 0.000 0.448 236 L N 3.054 124.066 121.223 -0.352 0.000 2.313 236 L HA 0.441 4.771 4.340 -0.016 0.000 0.283 236 L C 0.200 176.850 176.870 -0.366 0.000 1.013 236 L CA -1.051 53.581 54.840 -0.346 0.000 0.816 236 L CB 1.404 43.203 42.059 -0.433 0.000 1.236 236 L HN 0.526 nan 8.230 nan 0.000 0.419 237 D N 2.892 123.137 120.400 -0.258 0.000 2.325 237 D HA 0.171 4.801 4.640 -0.016 0.000 0.251 237 D C 0.360 176.549 176.300 -0.186 0.000 1.196 237 D CA -0.099 53.777 54.000 -0.206 0.000 0.866 237 D CB 1.753 42.479 40.800 -0.123 0.000 1.101 237 D HN 0.329 nan 8.370 nan 0.000 0.476 238 V N 1.686 121.497 119.914 -0.173 0.000 3.070 238 V HA 0.249 4.360 4.120 -0.016 0.000 0.345 238 V C 1.310 177.436 176.094 0.053 0.000 1.403 238 V CA -0.588 61.669 62.300 -0.073 0.000 1.155 238 V CB 0.030 31.758 31.823 -0.159 0.000 1.140 238 V HN 0.350 nan 8.190 nan 0.000 0.505 239 N N 1.566 120.272 118.700 0.010 0.000 2.149 239 N HA -0.077 4.654 4.740 -0.016 0.000 0.188 239 N C 0.555 176.101 175.510 0.059 0.000 1.019 239 N CA 1.190 54.260 53.050 0.033 0.000 0.857 239 N CB 0.141 38.635 38.487 0.011 0.000 0.997 239 N HN 0.607 nan 8.380 nan 0.000 0.426 240 E N 1.757 121.999 120.200 0.070 0.000 2.249 240 E HA 0.111 4.451 4.350 -0.016 0.000 0.280 240 E C -0.430 176.244 176.600 0.122 0.000 1.016 240 E CA -0.396 56.048 56.400 0.074 0.000 0.830 240 E CB 0.610 30.345 29.700 0.058 0.000 1.081 240 E HN 0.054 nan 8.360 nan 0.000 0.395 241 D N 1.905 122.344 120.400 0.065 0.000 2.730 241 D HA -0.137 4.493 4.640 -0.016 0.000 0.225 241 D C 0.698 177.058 176.300 0.100 0.000 1.107 241 D CA 0.788 54.799 54.000 0.018 0.000 0.837 241 D CB 0.233 41.020 40.800 -0.022 0.000 1.171 241 D HN 0.428 nan 8.370 nan 0.000 0.498 242 F N 0.344 120.338 119.950 0.072 0.000 2.706 242 F HA 0.318 4.835 4.527 -0.017 0.000 0.313 242 F C 1.527 177.448 175.800 0.203 0.000 1.096 242 F CA -0.620 57.453 58.000 0.123 0.000 1.219 242 F CB 0.056 39.135 39.000 0.132 0.000 1.051 242 F HN 0.045 nan 8.300 nan 0.000 0.568 243 K N 0.935 121.246 120.400 -0.148 0.000 2.281 243 K HA -0.135 4.175 4.320 -0.016 0.000 0.203 243 K C 0.697 177.439 176.600 0.236 0.000 1.046 243 K CA 1.862 58.123 56.287 -0.045 0.000 0.938 243 K CB -0.139 32.283 32.500 -0.130 0.000 0.737 243 K HN 0.425 nan 8.250 nan 0.000 0.458 244 D N -0.564 119.945 120.400 0.182 0.000 2.531 244 D HA -0.020 4.610 4.640 -0.016 0.000 0.263 244 D C 0.341 176.603 176.300 -0.063 0.000 1.057 244 D CA 0.251 54.309 54.000 0.096 0.000 0.909 244 D CB 0.444 41.258 40.800 0.023 0.000 1.236 244 D HN -0.056 nan 8.370 nan 0.000 0.494 245 K N 1.527 121.962 120.400 0.057 0.000 2.502 245 K HA 0.039 4.349 4.320 -0.016 0.000 0.244 245 K C -0.008 176.685 176.600 0.154 0.000 1.249 245 K CA -0.185 56.119 56.287 0.028 0.000 1.193 245 K CB -0.327 32.209 32.500 0.060 0.000 1.674 245 K HN 0.128 nan 8.250 nan 0.000 0.302 246 Y N -0.176 120.220 120.300 0.159 0.000 2.500 246 Y HA 0.200 4.740 4.550 -0.016 0.000 0.246 246 Y C 1.441 177.411 175.900 0.117 0.000 1.146 246 Y CA -0.637 57.576 58.100 0.188 0.000 1.230 246 Y CB -0.081 38.545 38.460 0.277 0.000 1.214 246 Y HN 0.265 nan 8.280 nan 0.000 0.526 247 E N 1.376 121.591 120.200 0.024 0.000 2.110 247 E HA -0.200 4.140 4.350 -0.016 0.000 0.193 247 E C 1.621 178.287 176.600 0.109 0.000 0.988 247 E CA 1.760 58.197 56.400 0.061 0.000 0.804 247 E CB -0.700 28.965 29.700 -0.058 0.000 0.745 247 E HN 0.548 nan 8.360 nan 0.000 0.458 248 S N 1.661 117.411 115.700 0.084 0.000 2.368 248 S HA -0.065 4.395 4.470 -0.016 0.000 0.224 248 S C 2.377 177.031 174.600 0.090 0.000 1.029 248 S CA 0.896 59.138 58.200 0.070 0.000 0.988 248 S CB -0.800 62.425 63.200 0.042 0.000 0.838 248 S HN 0.210 nan 8.310 nan 0.000 0.462 249 L N 1.197 122.490 121.223 0.116 0.000 2.017 249 L HA -0.068 4.262 4.340 -0.016 0.000 0.208 249 L C 2.719 179.691 176.870 0.171 0.000 1.073 249 L CA 1.067 55.977 54.840 0.117 0.000 0.745 249 L CB -0.828 41.310 42.059 0.132 0.000 0.894 249 L HN 0.237 nan 8.230 nan 0.000 0.432 250 V N -0.163 119.873 119.914 0.203 0.000 2.343 250 V HA -0.274 3.836 4.120 -0.016 0.000 0.247 250 V C 2.374 178.581 176.094 0.189 0.000 1.051 250 V CA 1.791 64.207 62.300 0.194 0.000 1.036 250 V CB -0.504 31.451 31.823 0.221 0.000 0.654 250 V HN 0.461 nan 8.190 nan 0.000 0.451 251 E N -0.182 120.110 120.200 0.154 0.000 2.072 251 E HA -0.262 4.078 4.350 -0.016 0.000 0.191 251 E C 2.251 178.929 176.600 0.130 0.000 0.985 251 E CA 1.261 57.740 56.400 0.132 0.000 0.801 251 E CB -0.104 29.653 29.700 0.095 0.000 0.750 251 E HN 0.440 nan 8.360 nan 0.000 0.452 252 K N 0.464 120.932 120.400 0.113 0.000 2.057 252 K HA -0.120 4.191 4.320 -0.016 0.000 0.206 252 K C 1.992 178.680 176.600 0.147 0.000 1.050 252 K CA 0.734 57.079 56.287 0.097 0.000 0.935 252 K CB -0.136 32.389 32.500 0.043 0.000 0.715 252 K HN -0.077 nan 8.250 nan 0.000 0.439 253 V N 1.146 121.160 119.914 0.167 0.000 2.255 253 V HA -0.314 3.796 4.120 -0.016 0.000 0.247 253 V C 2.082 178.318 176.094 0.238 0.000 1.051 253 V CA 1.957 64.387 62.300 0.216 0.000 1.018 253 V CB -0.394 31.525 31.823 0.161 0.000 0.641 253 V HN 0.329 nan 8.190 nan 0.000 0.445 254 K N -0.328 120.217 120.400 0.242 0.000 2.113 254 K HA -0.258 4.053 4.320 -0.016 0.000 0.208 254 K C 2.255 178.966 176.600 0.185 0.000 1.047 254 K CA 1.932 58.376 56.287 0.261 0.000 0.928 254 K CB -0.184 32.477 32.500 0.268 0.000 0.716 254 K HN 0.656 nan 8.250 nan 0.000 0.446 255 E N 0.131 120.433 120.200 0.171 0.000 2.158 255 E HA -0.171 4.169 4.350 -0.016 0.000 0.191 255 E C 1.841 178.538 176.600 0.162 0.000 0.982 255 E CA 0.572 57.055 56.400 0.138 0.000 0.823 255 E CB -0.095 29.676 29.700 0.118 0.000 0.766 255 E HN 0.357 nan 8.360 nan 0.000 0.468 256 F N 1.392 121.362 119.950 0.033 0.000 2.113 256 F HA -0.113 4.404 4.527 -0.017 0.000 0.297 256 F C 2.002 177.801 175.800 -0.001 0.000 1.103 256 F CA 1.045 59.053 58.000 0.012 0.000 1.248 256 F CB 0.021 39.029 39.000 0.013 0.000 0.999 256 F HN -0.028 nan 8.300 nan 0.000 0.475 257 L N 0.319 121.477 121.223 -0.109 0.000 2.191 257 L HA -0.215 4.116 4.340 -0.016 0.000 0.212 257 L C 2.525 179.287 176.870 -0.180 0.000 1.103 257 L CA 1.392 56.083 54.840 -0.248 0.000 0.769 257 L CB -0.802 41.192 42.059 -0.108 0.000 0.908 257 L HN 0.319 nan 8.230 nan 0.000 0.438 258 S N -2.087 113.568 115.700 -0.075 0.000 2.496 258 S HA -0.106 4.354 4.470 -0.016 0.000 0.224 258 S C 1.994 176.554 174.600 -0.067 0.000 0.996 258 S CA 0.740 58.915 58.200 -0.041 0.000 0.927 258 S CB -0.520 62.689 63.200 0.015 0.000 0.774 258 S HN 0.546 nan 8.310 nan 0.000 0.524 259 T N 1.307 115.803 114.554 -0.098 0.000 2.904 259 T HA 0.183 4.523 4.350 -0.016 0.000 0.267 259 T C 0.905 175.523 174.700 -0.136 0.000 1.059 259 T CA 0.176 62.223 62.100 -0.087 0.000 1.137 259 T CB -0.887 67.952 68.868 -0.047 0.000 0.879 259 T HN 0.396 nan 8.240 nan 0.000 0.467 260 L N 0.000 121.079 121.223 -0.240 0.000 2.949 260 L HA 0.000 4.330 4.340 -0.016 0.000 0.249 260 L CA 0.000 54.703 54.840 -0.229 0.000 0.813 260 L CB 0.000 41.853 42.059 -0.343 0.000 0.961 260 L HN 0.000 nan 8.230 nan 0.000 0.502