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 3fl5_1_A DATA FIRST_RESID 7 DATA SEQUENCE SKARVYADVN VLRPKEYWDY EALTVQWGEQ DDYEVVRKVG RGKYSEVFEG DATA SEQUENCE INVNNNEKCI IKILKPVKKK KIKREIKILQ NLXGGPNIVK LLDIVRDQHS DATA SEQUENCE KTPSLIFEYV NNTDFKVLYP TLTDYDIRYY IYELLKALDY CHSQGIMHRD DATA SEQUENCE VKPHNVMIDH ELRKLRLIDW GLAEFYHPGK EYNVRVASRY FKGPELLVDL DATA SEQUENCE QDYDYSLDMW SLGCMFAGMI FRKEPFFYGH DNHDQLVKIA KVLGTDGLNV DATA SEQUENCE YLNKYRIELD PQLEALVGRH SRKPWLKFMN ADNQHLVSPE AIDFLDKLLR DATA SEQUENCE YDHQERLTAL EAMTHPYFQQ VRAAE 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 7 S HA 0.000 nan 4.470 nan 0.000 0.327 7 S C 0.000 174.749 174.600 0.248 0.000 1.055 7 S CA 0.000 58.389 58.200 0.316 0.000 1.107 7 S CB 0.000 63.450 63.200 0.416 0.000 0.593 8 K N 1.466 122.016 120.400 0.249 0.000 2.533 8 K HA 0.865 5.218 4.320 0.056 0.000 0.272 8 K C -0.616 176.094 176.600 0.183 0.000 0.985 8 K CA -1.015 55.423 56.287 0.251 0.000 0.876 8 K CB 1.404 34.033 32.500 0.215 0.000 1.452 8 K HN 0.776 nan 8.250 nan 0.000 0.439 9 A N 1.349 124.231 122.820 0.103 0.000 2.462 9 A HA 0.207 4.560 4.320 0.056 0.000 0.243 9 A C 0.422 178.041 177.584 0.058 0.000 1.076 9 A CA -0.398 51.616 52.037 -0.039 0.000 0.773 9 A CB 0.118 18.911 19.000 -0.345 0.000 1.010 9 A HN 0.823 nan 8.150 nan 0.000 0.493 10 R N 0.353 120.878 120.500 0.042 0.000 2.240 10 R HA 0.107 4.481 4.340 0.056 0.000 0.203 10 R C 0.159 176.446 176.300 -0.023 0.000 1.011 10 R CA 1.094 57.208 56.100 0.023 0.000 1.007 10 R CB -0.139 30.171 30.300 0.017 0.000 0.911 10 R HN 0.712 nan 8.270 nan 0.000 0.468 11 V N -4.498 115.389 119.914 -0.046 0.000 3.007 11 V HA 0.324 4.478 4.120 0.056 0.000 0.311 11 V C -0.698 175.359 176.094 -0.062 0.000 1.120 11 V CA -1.328 60.832 62.300 -0.233 0.000 0.980 11 V CB 1.441 32.935 31.823 -0.548 0.000 1.033 11 V HN 0.380 nan 8.190 nan 0.000 0.429 12 Y N 0.555 120.899 120.300 0.074 0.000 4.324 12 Y HA -0.291 4.291 4.550 0.054 0.000 0.224 12 Y C 1.755 177.838 175.900 0.305 0.000 1.113 12 Y CA 0.820 58.981 58.100 0.103 0.000 1.887 12 Y CB -2.168 36.223 38.460 -0.116 0.000 1.602 12 Y HN 1.078 nan 8.280 nan 0.000 0.654 13 A N 0.425 123.470 122.820 0.376 0.000 1.972 13 A HA -0.182 4.171 4.320 0.056 0.000 0.219 13 A C 1.891 179.686 177.584 0.352 0.000 1.169 13 A CA 1.925 54.223 52.037 0.434 0.000 0.635 13 A CB -0.340 18.842 19.000 0.304 0.000 0.810 13 A HN 0.541 nan 8.150 nan 0.000 0.446 14 D N -1.034 119.515 120.400 0.247 0.000 2.368 14 D HA 0.146 4.820 4.640 0.056 0.000 0.218 14 D C 1.154 177.545 176.300 0.152 0.000 1.112 14 D CA 0.289 54.388 54.000 0.165 0.000 0.834 14 D CB -0.534 40.337 40.800 0.119 0.000 0.953 14 D HN 0.137 nan 8.370 nan 0.000 0.505 15 V N 1.105 121.139 119.914 0.200 0.000 2.255 15 V HA -0.239 3.914 4.120 0.056 0.000 0.247 15 V C 1.859 178.021 176.094 0.114 0.000 1.051 15 V CA 1.766 64.148 62.300 0.136 0.000 1.018 15 V CB -0.505 31.405 31.823 0.146 0.000 0.641 15 V HN 0.323 nan 8.190 nan 0.000 0.445 16 N N -0.321 118.463 118.700 0.140 0.000 2.467 16 N HA -0.005 4.769 4.740 0.056 0.000 0.184 16 N C 1.482 177.040 175.510 0.079 0.000 1.106 16 N CA 0.576 53.704 53.050 0.131 0.000 0.892 16 N CB 0.482 38.890 38.487 -0.132 0.000 0.969 16 N HN 0.375 nan 8.380 nan 0.000 0.454 17 V N 0.610 120.572 119.914 0.081 0.000 2.407 17 V HA -0.037 4.116 4.120 0.056 0.000 0.245 17 V C 2.095 178.269 176.094 0.132 0.000 1.041 17 V CA 1.030 63.381 62.300 0.085 0.000 1.040 17 V CB -0.165 31.694 31.823 0.059 0.000 0.671 17 V HN 0.169 nan 8.190 nan 0.000 0.455 18 L N -0.999 120.293 121.223 0.115 0.000 2.446 18 L HA 0.133 4.506 4.340 0.056 0.000 0.219 18 L C 1.339 178.266 176.870 0.094 0.000 1.116 18 L CA 0.456 55.351 54.840 0.092 0.000 0.844 18 L CB -0.062 42.034 42.059 0.061 0.000 0.970 18 L HN 0.170 nan 8.230 nan 0.000 0.457 19 R N 0.091 120.669 120.500 0.129 0.000 2.528 19 R HA 0.282 4.656 4.340 0.056 0.000 0.271 19 R C -2.148 174.256 176.300 0.172 0.000 1.056 19 R CA -1.828 54.328 56.100 0.093 0.000 1.117 19 R CB 0.155 30.433 30.300 -0.036 0.000 1.085 19 R HN -0.187 nan 8.270 nan 0.000 0.530 20 P HA -0.085 nan 4.420 nan 0.000 0.266 20 P C -0.005 177.246 177.300 -0.082 0.000 1.193 20 P CA 0.179 63.295 63.100 0.026 0.000 0.770 20 P CB 0.578 32.277 31.700 -0.001 0.000 0.836 21 K N 2.981 123.236 120.400 -0.242 0.000 2.103 21 K HA -0.228 4.126 4.320 0.056 0.000 0.207 21 K C 1.638 177.660 176.600 -0.963 0.000 1.048 21 K CA 1.843 57.628 56.287 -0.837 0.000 0.930 21 K CB -0.073 32.069 32.500 -0.597 0.000 0.716 21 K HN 0.583 nan 8.250 nan 0.000 0.444 22 E N -0.606 119.319 120.200 -0.458 0.000 2.219 22 E HA -0.285 4.099 4.350 0.056 0.000 0.198 22 E C 1.844 178.293 176.600 -0.252 0.000 0.998 22 E CA 1.286 57.496 56.400 -0.316 0.000 0.818 22 E CB -0.616 28.989 29.700 -0.157 0.000 0.741 22 E HN 0.531 nan 8.360 nan 0.000 0.477 23 Y N 1.589 121.704 120.300 -0.308 0.000 2.163 23 Y HA -0.173 4.410 4.550 0.055 0.000 0.288 23 Y C 1.936 177.741 175.900 -0.158 0.000 1.136 23 Y CA 2.047 60.086 58.100 -0.102 0.000 1.147 23 Y CB -0.170 38.325 38.460 0.059 0.000 0.987 23 Y HN 0.317 nan 8.280 nan 0.000 0.509 24 W N -0.983 120.136 121.300 -0.301 0.000 3.013 24 W HA 0.227 4.920 4.660 0.055 0.000 0.280 24 W C -0.067 176.031 176.519 -0.700 0.000 1.249 24 W CA 0.258 56.983 57.345 -1.034 0.000 1.577 24 W CB -0.588 28.551 29.460 -0.536 0.000 1.057 24 W HN 0.054 nan 8.180 nan 0.000 0.613 25 D N 2.325 122.322 120.400 -0.671 0.000 2.551 25 D HA -0.016 4.658 4.640 0.056 0.000 0.223 25 D C 1.121 177.218 176.300 -0.339 0.000 1.144 25 D CA -0.452 53.218 54.000 -0.550 0.000 1.025 25 D CB -0.547 39.792 40.800 -0.769 0.000 1.085 25 D HN 0.265 nan 8.370 nan 0.000 0.506 26 Y N 0.453 120.674 120.300 -0.132 0.000 2.373 26 Y HA 0.098 4.681 4.550 0.055 0.000 0.293 26 Y C 1.594 177.481 175.900 -0.023 0.000 1.129 26 Y CA 0.508 58.586 58.100 -0.038 0.000 1.226 26 Y CB -0.482 38.044 38.460 0.111 0.000 1.000 26 Y HN 0.167 nan 8.280 nan 0.000 0.549 27 E N 0.934 120.964 120.200 -0.283 0.000 2.265 27 E HA -0.093 4.291 4.350 0.056 0.000 0.196 27 E C 2.111 178.662 176.600 -0.080 0.000 0.996 27 E CA 0.830 57.154 56.400 -0.126 0.000 0.832 27 E CB -0.135 29.432 29.700 -0.222 0.000 0.756 27 E HN 0.647 nan 8.360 nan 0.000 0.491 28 A N 0.787 123.531 122.820 -0.126 0.000 2.208 28 A HA 0.051 4.404 4.320 0.056 0.000 0.209 28 A C 0.912 178.452 177.584 -0.073 0.000 1.161 28 A CA -0.211 51.762 52.037 -0.106 0.000 0.782 28 A CB -0.126 18.781 19.000 -0.155 0.000 0.816 28 A HN 0.178 nan 8.150 nan 0.000 0.477 29 L N 1.791 122.986 121.223 -0.046 0.000 2.485 29 L HA 0.326 4.700 4.340 0.056 0.000 0.275 29 L C 0.143 176.990 176.870 -0.037 0.000 1.207 29 L CA 0.984 55.801 54.840 -0.038 0.000 0.855 29 L CB 0.585 42.639 42.059 -0.009 0.000 1.114 29 L HN 0.251 nan 8.230 nan 0.000 0.485 30 T N 2.649 117.169 114.554 -0.057 0.000 2.815 30 T HA 0.538 4.921 4.350 0.056 0.000 0.289 30 T C -0.308 174.315 174.700 -0.127 0.000 1.000 30 T CA -0.826 61.240 62.100 -0.057 0.000 0.958 30 T CB 0.854 69.707 68.868 -0.026 0.000 0.944 30 T HN 0.407 nan 8.240 nan 0.000 0.442 31 V N 4.292 124.074 119.914 -0.221 0.000 2.572 31 V HA 0.151 4.304 4.120 0.056 0.000 0.291 31 V C 0.373 176.164 176.094 -0.504 0.000 1.039 31 V CA -0.376 61.628 62.300 -0.494 0.000 1.055 31 V CB 0.465 31.714 31.823 -0.957 0.000 0.969 31 V HN 0.814 nan 8.190 nan 0.000 0.482 32 Q N 4.194 123.764 119.800 -0.384 0.000 2.441 32 Q HA 0.208 4.581 4.340 0.056 0.000 0.234 32 Q C -0.841 175.040 176.000 -0.199 0.000 1.078 32 Q CA -0.011 55.670 55.803 -0.204 0.000 0.907 32 Q CB 0.581 29.259 28.738 -0.101 0.000 1.269 32 Q HN 0.722 nan 8.270 nan 0.000 0.502 33 W N 1.903 123.211 121.300 0.012 0.000 2.446 33 W HA 0.356 5.050 4.660 0.057 0.000 0.316 33 W C 1.245 177.781 176.519 0.028 0.000 1.376 33 W CA -0.333 57.023 57.345 0.018 0.000 1.300 33 W CB 0.614 30.085 29.460 0.018 0.000 1.351 33 W HN 0.615 nan 8.180 nan 0.000 0.530 34 G N 1.994 110.947 108.800 0.255 0.000 2.494 34 G HA2 0.156 4.150 3.960 0.056 0.000 0.270 34 G HA3 0.156 4.150 3.960 0.056 0.000 0.270 34 G C -0.459 174.559 174.900 0.197 0.000 1.423 34 G CA -0.708 44.508 45.100 0.193 0.000 1.055 34 G HN 0.342 nan 8.290 nan 0.000 0.536 35 E N 0.140 120.438 120.200 0.164 0.000 2.089 35 E HA 0.089 4.473 4.350 0.056 0.000 0.284 35 E C 1.005 177.686 176.600 0.134 0.000 1.023 35 E CA -0.305 56.157 56.400 0.103 0.000 0.819 35 E CB 1.762 31.474 29.700 0.020 0.000 1.076 35 E HN 0.562 nan 8.360 nan 0.000 0.396 36 Q N 2.874 122.747 119.800 0.121 0.000 2.135 36 Q HA -0.200 4.173 4.340 0.056 0.000 0.204 36 Q C 0.594 176.647 176.000 0.090 0.000 0.981 36 Q CA 1.883 57.762 55.803 0.127 0.000 0.856 36 Q CB 0.206 28.986 28.738 0.070 0.000 0.902 36 Q HN 0.340 nan 8.270 nan 0.000 0.425 37 D N -0.073 120.341 120.400 0.022 0.000 2.363 37 D HA -0.066 4.608 4.640 0.056 0.000 0.220 37 D C 0.601 176.844 176.300 -0.094 0.000 0.994 37 D CA 0.548 54.535 54.000 -0.020 0.000 0.890 37 D CB -0.092 40.693 40.800 -0.025 0.000 0.906 37 D HN 0.342 nan 8.370 nan 0.000 0.530 38 D N -0.708 119.568 120.400 -0.207 0.000 2.312 38 D HA -0.081 4.592 4.640 0.056 0.000 0.211 38 D C -0.274 175.595 176.300 -0.719 0.000 0.964 38 D CA 0.692 54.371 54.000 -0.535 0.000 0.877 38 D CB 0.147 40.440 40.800 -0.846 0.000 0.924 38 D HN 0.309 nan 8.370 nan 0.000 0.515 39 Y N 0.284 120.596 120.300 0.020 0.000 2.329 39 Y HA 0.397 4.981 4.550 0.056 0.000 0.328 39 Y C 0.032 175.940 175.900 0.013 0.000 0.992 39 Y CA -0.916 57.200 58.100 0.026 0.000 1.151 39 Y CB 1.358 39.842 38.460 0.040 0.000 1.150 39 Y HN -0.336 nan 8.280 nan 0.000 0.450 40 E N 2.050 122.328 120.200 0.131 0.000 2.179 40 E HA 0.468 4.852 4.350 0.056 0.000 0.275 40 E C -0.927 175.714 176.600 0.067 0.000 0.945 40 E CA -1.026 55.413 56.400 0.066 0.000 0.792 40 E CB 2.342 32.060 29.700 0.030 0.000 1.125 40 E HN 0.338 nan 8.360 nan 0.000 0.397 41 V N 4.089 124.007 119.914 0.007 0.000 2.529 41 V HA -0.061 4.093 4.120 0.056 0.000 0.292 41 V C 0.940 177.060 176.094 0.044 0.000 1.028 41 V CA 0.398 62.693 62.300 -0.008 0.000 1.074 41 V CB 1.088 32.776 31.823 -0.225 0.000 0.958 41 V HN 0.641 nan 8.190 nan 0.000 0.481 42 V N 5.278 125.256 119.914 0.106 0.000 2.581 42 V HA 0.246 4.400 4.120 0.056 0.000 0.240 42 V C 0.826 176.998 176.094 0.130 0.000 1.054 42 V CA 0.888 63.246 62.300 0.097 0.000 1.076 42 V CB 0.063 31.938 31.823 0.087 0.000 0.748 42 V HN 0.864 nan 8.190 nan 0.000 0.474 43 R N 0.050 120.674 120.500 0.206 0.000 2.604 43 R HA 0.276 4.649 4.340 0.056 0.000 0.261 43 R C -1.021 175.465 176.300 0.310 0.000 1.080 43 R CA -0.662 55.572 56.100 0.224 0.000 0.917 43 R CB 1.480 31.865 30.300 0.142 0.000 1.252 43 R HN 0.118 nan 8.270 nan 0.000 0.456 44 K N 2.442 123.011 120.400 0.281 0.000 2.412 44 K HA 0.105 4.459 4.320 0.056 0.000 0.281 44 K C 0.724 177.296 176.600 -0.046 0.000 1.027 44 K CA 0.140 56.428 56.287 0.000 0.000 0.989 44 K CB 0.892 33.368 32.500 -0.041 0.000 0.935 44 K HN 0.467 nan 8.250 nan 0.000 0.475 45 V N 0.415 120.252 119.914 -0.128 0.000 3.612 45 V HA 0.453 4.606 4.120 0.056 0.000 0.268 45 V C 0.644 176.699 176.094 -0.065 0.000 1.365 45 V CA 0.665 62.937 62.300 -0.047 0.000 1.044 45 V CB 0.142 31.971 31.823 0.010 0.000 0.820 45 V HN 0.924 nan 8.190 nan 0.000 0.444 46 G N 1.242 109.958 108.800 -0.140 0.000 2.452 46 G HA2 0.459 4.452 3.960 0.056 0.000 0.224 46 G HA3 0.459 4.452 3.960 0.056 0.000 0.224 46 G C -1.276 173.547 174.900 -0.128 0.000 1.208 46 G CA -0.473 44.577 45.100 -0.083 0.000 0.946 46 G HN 0.769 nan 8.290 nan 0.000 0.481 47 R N -0.584 119.880 120.500 -0.060 0.000 2.725 47 R HA 0.763 5.137 4.340 0.056 0.000 0.277 47 R C 0.172 176.464 176.300 -0.014 0.000 0.987 47 R CA -0.339 55.718 56.100 -0.071 0.000 0.901 47 R CB 1.732 31.970 30.300 -0.104 0.000 1.207 47 R HN 1.158 nan 8.270 nan 0.000 0.463 48 G N 0.950 109.753 108.800 0.005 0.000 2.583 48 G HA2 0.169 4.162 3.960 0.056 0.000 0.280 48 G HA3 0.169 4.162 3.960 0.056 0.000 0.280 48 G C 0.073 174.922 174.900 -0.085 0.000 1.376 48 G CA -0.688 44.421 45.100 0.015 0.000 1.043 48 G HN 0.458 nan 8.290 nan 0.000 0.538 49 K N -0.941 119.388 120.400 -0.117 0.000 2.009 49 K HA -0.081 4.273 4.320 0.056 0.000 0.210 49 K C 0.512 176.772 176.600 -0.568 0.000 1.049 49 K CA 1.467 57.534 56.287 -0.365 0.000 0.929 49 K CB -0.340 31.935 32.500 -0.374 0.000 0.714 49 K HN 0.529 nan 8.250 nan 0.000 0.440 50 Y N 0.069 120.382 120.300 0.021 0.000 2.578 50 Y HA 0.233 4.816 4.550 0.055 0.000 0.317 50 Y C -0.141 175.792 175.900 0.055 0.000 0.940 50 Y CA -0.736 57.386 58.100 0.035 0.000 1.174 50 Y CB 0.581 39.066 38.460 0.040 0.000 1.198 50 Y HN -0.076 nan 8.280 nan 0.000 0.597 51 S N -1.498 114.279 115.700 0.129 0.000 2.587 51 S HA 0.623 5.127 4.470 0.056 0.000 0.269 51 S C -1.266 173.380 174.600 0.077 0.000 1.154 51 S CA -1.186 57.094 58.200 0.133 0.000 0.824 51 S CB 2.366 65.661 63.200 0.158 0.000 1.118 51 S HN 0.229 nan 8.310 nan 0.000 0.462 52 E N 0.426 120.690 120.200 0.108 0.000 2.199 52 E HA 0.679 5.063 4.350 0.056 0.000 0.269 52 E C -1.336 175.234 176.600 -0.050 0.000 0.899 52 E CA -1.030 55.370 56.400 0.000 0.000 0.772 52 E CB 2.209 31.969 29.700 0.101 0.000 1.155 52 E HN 0.476 nan 8.360 nan 0.000 0.408 53 V N 3.427 123.116 119.914 -0.374 0.000 2.604 53 V HA 0.516 4.670 4.120 0.056 0.000 0.305 53 V C -1.026 174.753 176.094 -0.524 0.000 1.043 53 V CA -0.799 61.374 62.300 -0.212 0.000 0.888 53 V CB 0.874 32.664 31.823 -0.054 0.000 0.995 53 V HN 0.529 nan 8.190 nan 0.000 0.429 54 F N 1.002 121.018 119.950 0.110 0.000 2.565 54 F HA 0.455 5.016 4.527 0.056 0.000 0.313 54 F C 0.262 176.145 175.800 0.137 0.000 1.091 54 F CA -0.726 57.340 58.000 0.110 0.000 0.915 54 F CB 1.727 40.787 39.000 0.101 0.000 1.208 54 F HN 0.501 nan 8.300 nan 0.000 0.453 55 E N 1.393 121.777 120.200 0.306 0.000 2.384 55 E HA 0.487 4.870 4.350 0.056 0.000 0.266 55 E C -0.174 176.584 176.600 0.263 0.000 1.012 55 E CA 0.021 56.602 56.400 0.301 0.000 0.901 55 E CB 0.843 30.709 29.700 0.277 0.000 0.967 55 E HN 0.874 nan 8.360 nan 0.000 0.435 56 G N 3.402 112.340 108.800 0.231 0.000 2.949 56 G HA2 0.619 4.612 3.960 0.056 0.000 0.285 56 G HA3 0.619 4.612 3.960 0.056 0.000 0.285 56 G C -1.452 173.531 174.900 0.139 0.000 1.395 56 G CA -0.737 44.472 45.100 0.182 0.000 0.901 56 G HN 0.597 nan 8.290 nan 0.000 0.519 57 I N -0.036 120.618 120.570 0.140 0.000 2.656 57 I HA 0.399 4.602 4.170 0.056 0.000 0.292 57 I C -1.237 174.973 176.117 0.155 0.000 1.144 57 I CA -1.061 60.305 61.300 0.110 0.000 1.038 57 I CB 2.343 40.373 38.000 0.050 0.000 1.244 57 I HN 0.413 nan 8.210 nan 0.000 0.420 58 N N 6.010 124.799 118.700 0.148 0.000 2.401 58 N HA 0.095 4.868 4.740 0.056 0.000 0.255 58 N C 0.892 176.387 175.510 -0.025 0.000 1.110 58 N CA -0.132 52.961 53.050 0.071 0.000 0.949 58 N CB 1.590 40.153 38.487 0.126 0.000 1.110 58 N HN 0.580 nan 8.380 nan 0.000 0.490 59 V N 1.960 121.821 119.914 -0.088 0.000 2.913 59 V HA -0.093 4.061 4.120 0.056 0.000 0.260 59 V C 1.289 177.344 176.094 -0.064 0.000 1.098 59 V CA 1.380 63.641 62.300 -0.065 0.000 1.121 59 V CB -0.719 31.061 31.823 -0.070 0.000 0.714 59 V HN 0.475 nan 8.190 nan 0.000 0.487 60 N N 2.662 121.310 118.700 -0.087 0.000 2.171 60 N HA -0.096 4.677 4.740 0.056 0.000 0.184 60 N C 1.257 176.749 175.510 -0.030 0.000 1.021 60 N CA 1.786 54.799 53.050 -0.061 0.000 0.854 60 N CB -0.272 38.170 38.487 -0.074 0.000 0.994 60 N HN 0.853 nan 8.380 nan 0.000 0.426 61 N N -1.526 117.163 118.700 -0.018 0.000 2.160 61 N HA 0.152 4.925 4.740 0.056 0.000 0.226 61 N C -0.605 174.908 175.510 0.005 0.000 1.256 61 N CA -0.239 52.811 53.050 -0.001 0.000 0.890 61 N CB -0.086 38.407 38.487 0.011 0.000 1.116 61 N HN -0.014 nan 8.380 nan 0.000 0.517 62 N N 0.110 118.812 118.700 0.002 0.000 2.753 62 N HA -0.147 4.627 4.740 0.056 0.000 0.251 62 N C -1.175 174.341 175.510 0.009 0.000 1.097 62 N CA 0.854 53.906 53.050 0.003 0.000 0.786 62 N CB -0.570 37.915 38.487 -0.003 0.000 1.137 62 N HN 0.459 nan 8.380 nan 0.000 0.566 63 E N 1.648 121.865 120.200 0.029 0.000 2.360 63 E HA 0.151 4.534 4.350 0.056 0.000 0.269 63 E C 0.590 177.217 176.600 0.046 0.000 1.022 63 E CA 0.173 56.596 56.400 0.039 0.000 0.887 63 E CB 0.877 30.618 29.700 0.067 0.000 0.990 63 E HN 0.154 nan 8.360 nan 0.000 0.426 64 K N 1.223 121.617 120.400 -0.009 0.000 2.319 64 K HA 0.189 4.543 4.320 0.056 0.000 0.265 64 K C 0.271 176.947 176.600 0.125 0.000 1.000 64 K CA -0.069 56.190 56.287 -0.048 0.000 0.943 64 K CB 0.302 32.563 32.500 -0.399 0.000 0.950 64 K HN 0.708 nan 8.250 nan 0.000 0.485 65 C N -0.371 119.051 119.300 0.203 0.000 3.332 65 C HA 0.602 5.095 4.460 0.056 0.000 0.329 65 C C -1.107 174.082 174.990 0.330 0.000 1.434 65 C CA -1.266 57.913 59.018 0.269 0.000 1.314 65 C CB 0.519 28.369 27.740 0.183 0.000 1.664 65 C HN 0.546 nan 8.230 nan 0.000 0.457 66 I N 1.931 122.678 120.570 0.295 0.000 2.354 66 I HA 0.464 4.667 4.170 0.056 0.000 0.292 66 I C -0.197 176.093 176.117 0.288 0.000 0.989 66 I CA -0.927 60.553 61.300 0.301 0.000 1.188 66 I CB 1.269 39.430 38.000 0.269 0.000 1.342 66 I HN 0.630 nan 8.210 nan 0.000 0.457 67 I N 6.211 126.953 120.570 0.286 0.000 2.330 67 I HA 0.296 4.499 4.170 0.056 0.000 0.289 67 I C 0.302 176.633 176.117 0.357 0.000 1.001 67 I CA -0.602 60.854 61.300 0.260 0.000 1.193 67 I CB 1.125 39.261 38.000 0.226 0.000 1.345 67 I HN 0.432 nan 8.210 nan 0.000 0.461 68 K N 8.333 128.930 120.400 0.329 0.000 2.347 68 K HA 0.515 4.868 4.320 0.056 0.000 0.262 68 K C -0.838 175.929 176.600 0.279 0.000 1.052 68 K CA -0.492 55.996 56.287 0.334 0.000 0.946 68 K CB 0.746 33.512 32.500 0.443 0.000 1.220 68 K HN 0.591 nan 8.250 nan 0.000 0.450 69 I N 6.434 127.190 120.570 0.309 0.000 2.312 69 I HA 0.170 4.374 4.170 0.056 0.000 0.291 69 I C 0.009 176.257 176.117 0.219 0.000 1.031 69 I CA -0.764 60.687 61.300 0.252 0.000 1.293 69 I CB 0.776 38.941 38.000 0.275 0.000 1.403 69 I HN 0.394 nan 8.210 nan 0.000 0.484 70 L N 6.851 128.186 121.223 0.186 0.000 2.349 70 L HA 0.331 4.705 4.340 0.056 0.000 0.275 70 L C 0.500 177.461 176.870 0.152 0.000 1.115 70 L CA -0.604 54.340 54.840 0.174 0.000 0.820 70 L CB 0.368 42.526 42.059 0.165 0.000 1.135 70 L HN 0.542 nan 8.230 nan 0.000 0.445 71 K N 2.736 123.230 120.400 0.157 0.000 2.219 71 K HA 0.240 4.594 4.320 0.056 0.000 0.258 71 K C -2.216 174.450 176.600 0.111 0.000 1.008 71 K CA -1.563 54.806 56.287 0.136 0.000 0.928 71 K CB 0.128 32.720 32.500 0.153 0.000 0.983 71 K HN 0.301 nan 8.250 nan 0.000 0.484 72 P HA -0.017 nan 4.420 nan 0.000 0.262 72 P C -1.014 176.314 177.300 0.046 0.000 1.199 72 P CA 0.102 63.239 63.100 0.063 0.000 0.763 72 P CB 0.575 32.306 31.700 0.052 0.000 0.790 73 V N 3.784 123.719 119.914 0.035 0.000 3.188 73 V HA 0.339 4.492 4.120 0.056 0.000 0.305 73 V C -0.440 175.664 176.094 0.016 0.000 1.232 73 V CA -1.163 61.135 62.300 -0.002 0.000 1.043 73 V CB 2.641 34.430 31.823 -0.057 0.000 1.068 73 V HN 0.277 nan 8.190 nan 0.000 0.439 74 K N 1.641 122.043 120.400 0.003 0.000 2.414 74 K HA 0.123 4.476 4.320 0.056 0.000 0.272 74 K C 0.856 177.488 176.600 0.053 0.000 0.993 74 K CA 0.374 56.678 56.287 0.028 0.000 0.964 74 K CB 0.489 33.003 32.500 0.024 0.000 0.925 74 K HN 0.596 nan 8.250 nan 0.000 0.487 75 K N 2.671 123.113 120.400 0.071 0.000 2.103 75 K HA -0.199 4.154 4.320 0.056 0.000 0.207 75 K C 1.501 178.169 176.600 0.112 0.000 1.048 75 K CA 1.745 58.090 56.287 0.097 0.000 0.930 75 K CB 0.020 32.577 32.500 0.094 0.000 0.716 75 K HN 0.493 nan 8.250 nan 0.000 0.444 76 K N 0.436 120.907 120.400 0.118 0.000 2.032 76 K HA -0.212 4.141 4.320 0.056 0.000 0.209 76 K C 2.078 178.788 176.600 0.183 0.000 1.048 76 K CA 1.832 58.233 56.287 0.191 0.000 0.927 76 K CB -0.122 32.488 32.500 0.183 0.000 0.712 76 K HN 0.076 nan 8.250 nan 0.000 0.441 77 K N 1.035 121.488 120.400 0.088 0.000 2.097 77 K HA -0.107 4.246 4.320 0.056 0.000 0.205 77 K C 2.176 178.778 176.600 0.004 0.000 1.050 77 K CA 1.510 57.806 56.287 0.014 0.000 0.938 77 K CB -0.164 32.315 32.500 -0.035 0.000 0.718 77 K HN 0.361 nan 8.250 nan 0.000 0.442 78 I N -1.847 118.751 120.570 0.045 0.000 2.315 78 I HA -0.211 3.992 4.170 0.056 0.000 0.248 78 I C 1.534 177.672 176.117 0.036 0.000 1.117 78 I CA 1.298 62.632 61.300 0.056 0.000 1.404 78 I CB -0.361 37.701 38.000 0.103 0.000 1.071 78 I HN 0.012 nan 8.210 nan 0.000 0.419 79 K N 1.058 121.498 120.400 0.067 0.000 2.057 79 K HA -0.159 4.194 4.320 0.056 0.000 0.207 79 K C 2.412 179.039 176.600 0.046 0.000 1.049 79 K CA 1.437 57.777 56.287 0.088 0.000 0.931 79 K CB -0.259 32.355 32.500 0.190 0.000 0.714 79 K HN 0.334 nan 8.250 nan 0.000 0.440 80 R N 1.574 121.998 120.500 -0.127 0.000 2.080 80 R HA -0.207 4.166 4.340 0.056 0.000 0.236 80 R C 2.225 178.406 176.300 -0.199 0.000 1.137 80 R CA 1.929 57.709 56.100 -0.533 0.000 0.943 80 R CB -0.088 29.726 30.300 -0.809 0.000 0.846 80 R HN 0.232 nan 8.270 nan 0.000 0.431 81 E N 0.178 120.324 120.200 -0.089 0.000 2.051 81 E HA -0.205 4.178 4.350 0.056 0.000 0.192 81 E C 2.037 178.637 176.600 -0.000 0.000 0.991 81 E CA 1.612 58.013 56.400 0.001 0.000 0.799 81 E CB -0.099 29.643 29.700 0.071 0.000 0.748 81 E HN 0.413 nan 8.360 nan 0.000 0.449 82 I N 0.596 121.157 120.570 -0.015 0.000 2.179 82 I HA -0.255 3.949 4.170 0.056 0.000 0.242 82 I C 2.566 178.654 176.117 -0.049 0.000 1.088 82 I CA 1.110 62.383 61.300 -0.046 0.000 1.357 82 I CB -0.199 37.749 38.000 -0.087 0.000 1.051 82 I HN 0.041 nan 8.210 nan 0.000 0.409 83 K N 1.564 121.958 120.400 -0.010 0.000 2.026 83 K HA -0.119 4.235 4.320 0.056 0.000 0.208 83 K C 1.892 178.482 176.600 -0.016 0.000 1.048 83 K CA 1.658 57.962 56.287 0.028 0.000 0.929 83 K CB -0.406 32.191 32.500 0.161 0.000 0.713 83 K HN 0.227 nan 8.250 nan 0.000 0.439 84 I N 0.364 120.890 120.570 -0.073 0.000 2.208 84 I HA -0.302 3.901 4.170 0.056 0.000 0.245 84 I C 2.080 178.028 176.117 -0.282 0.000 1.097 84 I CA 1.176 62.320 61.300 -0.260 0.000 1.363 84 I CB -0.210 37.599 38.000 -0.318 0.000 1.051 84 I HN 0.144 nan 8.210 nan 0.000 0.413 85 L N -0.131 120.969 121.223 -0.206 0.000 2.093 85 L HA -0.237 4.137 4.340 0.056 0.000 0.208 85 L C 2.615 179.401 176.870 -0.141 0.000 1.085 85 L CA 1.394 56.112 54.840 -0.203 0.000 0.755 85 L CB -0.458 41.571 42.059 -0.051 0.000 0.904 85 L HN 0.310 nan 8.230 nan 0.000 0.435 86 Q N -0.543 119.196 119.800 -0.100 0.000 2.083 86 Q HA -0.146 4.228 4.340 0.056 0.000 0.198 86 Q C 1.968 177.945 176.000 -0.039 0.000 0.969 86 Q CA 1.170 56.934 55.803 -0.065 0.000 0.838 86 Q CB -0.075 28.629 28.738 -0.056 0.000 0.900 86 Q HN 0.462 nan 8.270 nan 0.000 0.436 87 N N 0.278 118.943 118.700 -0.058 0.000 2.166 87 N HA -0.066 4.708 4.740 0.056 0.000 0.186 87 N C 0.687 176.226 175.510 0.048 0.000 1.019 87 N CA 0.910 53.964 53.050 0.007 0.000 0.856 87 N CB -0.032 38.378 38.487 -0.128 0.000 0.993 87 N HN 0.147 nan 8.380 nan 0.000 0.426 91 G N 1.648 110.160 108.800 -0.478 0.000 2.616 91 G HA2 0.692 4.686 3.960 0.056 0.000 0.268 91 G HA3 0.692 4.686 3.960 0.056 0.000 0.268 91 G C -2.012 172.527 174.900 -0.602 0.000 1.213 91 G CA -1.237 43.191 45.100 -1.120 0.000 0.926 91 G HN 0.374 nan 8.290 nan 0.000 0.523 92 P HA 0.060 nan 4.420 nan 0.000 0.266 92 P C -0.354 176.838 177.300 -0.180 0.000 1.215 92 P CA 0.008 62.944 63.100 -0.273 0.000 0.763 92 P CB 0.527 32.092 31.700 -0.224 0.000 0.806 93 N N 0.480 119.109 118.700 -0.118 0.000 2.782 93 N HA -0.119 4.655 4.740 0.056 0.000 0.251 93 N C -0.086 175.415 175.510 -0.015 0.000 1.101 93 N CA 0.883 53.895 53.050 -0.064 0.000 0.764 93 N CB -1.383 37.058 38.487 -0.076 0.000 1.122 93 N HN 0.435 nan 8.380 nan 0.000 0.561 94 I N 0.596 121.153 120.570 -0.023 0.000 2.396 94 I HA 0.244 4.448 4.170 0.056 0.000 0.292 94 I C 1.476 177.619 176.117 0.043 0.000 0.999 94 I CA -0.763 60.572 61.300 0.058 0.000 1.310 94 I CB 1.185 39.160 38.000 -0.042 0.000 1.404 94 I HN -0.197 nan 8.210 nan 0.000 0.496 95 V N 7.003 126.984 119.914 0.112 0.000 2.788 95 V HA -0.057 4.097 4.120 0.056 0.000 0.307 95 V C 0.655 176.825 176.094 0.128 0.000 1.069 95 V CA 0.207 62.551 62.300 0.075 0.000 1.173 95 V CB 0.335 32.141 31.823 -0.029 0.000 0.925 95 V HN 0.669 nan 8.190 nan 0.000 0.492 96 K N 5.756 126.263 120.400 0.177 0.000 2.292 96 K HA 0.337 4.690 4.320 0.056 0.000 0.270 96 K C -0.704 176.043 176.600 0.244 0.000 1.062 96 K CA -0.686 55.696 56.287 0.157 0.000 0.916 96 K CB 1.234 33.786 32.500 0.087 0.000 1.166 96 K HN 0.549 nan 8.250 nan 0.000 0.458 97 L N 4.910 126.222 121.223 0.148 0.000 2.433 97 L HA -0.002 4.371 4.340 0.056 0.000 0.275 97 L C 0.325 177.109 176.870 -0.142 0.000 1.128 97 L CA 0.352 55.109 54.840 -0.139 0.000 0.875 97 L CB 0.401 42.355 42.059 -0.175 0.000 1.171 97 L HN 0.620 nan 8.230 nan 0.000 0.463 98 L N 3.294 124.393 121.223 -0.206 0.000 2.388 98 L HA 0.429 4.802 4.340 0.056 0.000 0.209 98 L C 0.162 176.957 176.870 -0.126 0.000 1.061 98 L CA 0.724 55.496 54.840 -0.114 0.000 0.834 98 L CB -0.355 41.663 42.059 -0.068 0.000 1.029 98 L HN 0.693 nan 8.230 nan 0.000 0.473 99 D N -1.934 118.330 120.400 -0.226 0.000 2.648 99 D HA 0.462 5.136 4.640 0.056 0.000 0.244 99 D C -1.368 174.803 176.300 -0.214 0.000 1.244 99 D CA -0.280 53.621 54.000 -0.165 0.000 0.772 99 D CB 2.027 42.772 40.800 -0.093 0.000 1.379 99 D HN -0.187 nan 8.370 nan 0.000 0.428 100 I N 1.527 122.028 120.570 -0.114 0.000 2.466 100 I HA 0.555 4.759 4.170 0.056 0.000 0.289 100 I C 0.018 176.226 176.117 0.151 0.000 1.026 100 I CA -0.864 60.392 61.300 -0.073 0.000 1.078 100 I CB 1.855 39.711 38.000 -0.239 0.000 1.249 100 I HN 0.227 nan 8.210 nan 0.000 0.429 101 V N 3.282 123.369 119.914 0.288 0.000 3.156 101 V HA 0.833 4.986 4.120 0.056 0.000 0.310 101 V C -1.067 175.247 176.094 0.367 0.000 1.234 101 V CA -0.785 61.755 62.300 0.399 0.000 1.065 101 V CB 2.334 34.315 31.823 0.262 0.000 1.088 101 V HN 0.948 nan 8.190 nan 0.000 0.451 102 R N 0.155 120.729 120.500 0.124 0.000 2.663 102 R HA 0.489 4.862 4.340 0.056 0.000 0.267 102 R C -1.804 174.445 176.300 -0.085 0.000 1.038 102 R CA -0.496 55.550 56.100 -0.089 0.000 0.886 102 R CB 1.713 31.691 30.300 -0.537 0.000 1.249 102 R HN 0.812 nan 8.270 nan 0.000 0.463 103 D N 1.346 121.705 120.400 -0.068 0.000 2.383 103 D HA -0.013 4.660 4.640 0.056 0.000 0.252 103 D C 1.056 177.313 176.300 -0.073 0.000 1.166 103 D CA 0.178 54.154 54.000 -0.039 0.000 0.879 103 D CB 1.514 42.311 40.800 -0.005 0.000 1.164 103 D HN 0.588 nan 8.370 nan 0.000 0.462 104 Q N 2.766 122.539 119.800 -0.045 0.000 2.096 104 Q HA -0.293 4.080 4.340 0.056 0.000 0.204 104 Q C 1.181 177.163 176.000 -0.030 0.000 0.982 104 Q CA 1.557 57.327 55.803 -0.055 0.000 0.850 104 Q CB -0.035 28.690 28.738 -0.020 0.000 0.901 104 Q HN 0.799 nan 8.270 nan 0.000 0.422 105 H N -0.752 118.280 119.070 -0.064 0.000 2.317 105 H HA -0.014 4.575 4.556 0.056 0.000 0.304 105 H C 2.122 177.419 175.328 -0.051 0.000 1.067 105 H CA 2.078 58.096 56.048 -0.050 0.000 1.352 105 H CB 0.045 29.787 29.762 -0.035 0.000 1.398 105 H HN 0.319 nan 8.280 nan 0.000 0.510 106 S N -0.588 115.152 115.700 0.067 0.000 2.524 106 S HA 0.088 4.591 4.470 0.056 0.000 0.216 106 S C 0.801 175.372 174.600 -0.049 0.000 0.987 106 S CA 0.171 58.380 58.200 0.015 0.000 0.909 106 S CB 0.143 63.389 63.200 0.076 0.000 0.781 106 S HN 0.477 nan 8.310 nan 0.000 0.521 107 K N 1.585 121.933 120.400 -0.088 0.000 3.209 107 K HA -0.128 4.225 4.320 0.056 0.000 0.289 107 K C -0.309 176.219 176.600 -0.119 0.000 1.191 107 K CA 1.091 57.284 56.287 -0.158 0.000 0.851 107 K CB -2.852 29.545 32.500 -0.173 0.000 1.242 107 K HN 0.835 nan 8.250 nan 0.000 0.480 108 T N 0.605 115.129 114.554 -0.050 0.000 2.779 108 T HA 0.372 4.756 4.350 0.056 0.000 0.296 108 T C -1.944 172.766 174.700 0.017 0.000 0.938 108 T CA -1.407 60.696 62.100 0.005 0.000 1.119 108 T CB 1.279 70.170 68.868 0.037 0.000 0.891 108 T HN -0.071 nan 8.240 nan 0.000 0.526 109 P HA 0.454 nan 4.420 nan 0.000 0.284 109 P C -0.875 176.532 177.300 0.179 0.000 1.258 109 P CA -0.734 62.472 63.100 0.177 0.000 0.824 109 P CB 1.143 33.042 31.700 0.332 0.000 1.038 110 S N 1.467 117.280 115.700 0.189 0.000 2.561 110 S HA 0.487 4.990 4.470 0.056 0.000 0.303 110 S C -0.202 174.440 174.600 0.071 0.000 1.110 110 S CA -0.647 57.634 58.200 0.135 0.000 1.034 110 S CB 0.487 63.749 63.200 0.104 0.000 1.010 110 S HN 0.258 nan 8.310 nan 0.000 0.482 111 L N 3.905 125.147 121.223 0.031 0.000 2.312 111 L HA 0.547 4.920 4.340 0.056 0.000 0.281 111 L C -0.606 176.057 176.870 -0.346 0.000 1.070 111 L CA -0.720 54.003 54.840 -0.195 0.000 0.805 111 L CB 0.616 42.564 42.059 -0.184 0.000 1.174 111 L HN 0.417 nan 8.230 nan 0.000 0.434 112 I N 3.089 123.318 120.570 -0.570 0.000 2.362 112 I HA 0.426 4.630 4.170 0.056 0.000 0.289 112 I C -0.345 175.415 176.117 -0.594 0.000 0.994 112 I CA -0.228 60.774 61.300 -0.496 0.000 1.158 112 I CB 1.182 38.771 38.000 -0.684 0.000 1.315 112 I HN 0.352 nan 8.210 nan 0.000 0.451 113 F N 2.499 122.424 119.950 -0.043 0.000 2.575 113 F HA 0.407 4.967 4.527 0.056 0.000 0.330 113 F C 0.976 176.794 175.800 0.029 0.000 1.056 113 F CA -1.004 56.994 58.000 -0.003 0.000 0.964 113 F CB 0.960 39.971 39.000 0.019 0.000 1.258 113 F HN 0.418 nan 8.300 nan 0.000 0.484 114 E N 0.572 120.918 120.200 0.242 0.000 2.437 114 E HA -0.106 4.277 4.350 0.056 0.000 0.263 114 E C -1.103 175.624 176.600 0.212 0.000 1.030 114 E CA -0.183 56.331 56.400 0.190 0.000 0.934 114 E CB 0.432 30.215 29.700 0.138 0.000 0.943 114 E HN 0.539 nan 8.360 nan 0.000 0.444 115 Y N 3.795 124.156 120.300 0.101 0.000 2.620 115 Y HA 0.166 4.750 4.550 0.057 0.000 0.330 115 Y C -0.887 175.050 175.900 0.063 0.000 1.186 115 Y CA -0.046 58.106 58.100 0.086 0.000 1.467 115 Y CB 0.466 38.972 38.460 0.077 0.000 1.262 115 Y HN 0.145 nan 8.280 nan 0.000 0.550 116 V N 7.192 126.682 119.914 -0.707 0.000 2.487 116 V HA 0.247 4.400 4.120 0.056 0.000 0.298 116 V C -0.305 175.256 176.094 -0.889 0.000 1.028 116 V CA -1.246 60.697 62.300 -0.595 0.000 0.860 116 V CB 1.496 33.137 31.823 -0.303 0.000 0.991 116 V HN 0.787 nan 8.190 nan 0.000 0.427 117 N N 3.397 121.721 118.700 -0.627 0.000 2.508 117 N HA 0.337 5.110 4.740 0.056 0.000 0.285 117 N C -0.723 174.686 175.510 -0.169 0.000 1.144 117 N CA -0.213 52.642 53.050 -0.326 0.000 0.978 117 N CB 1.431 39.886 38.487 -0.053 0.000 1.180 117 N HN 0.790 nan 8.380 nan 0.000 0.484 118 N N 0.146 118.791 118.700 -0.092 0.000 2.461 118 N HA 0.314 5.087 4.740 0.056 0.000 0.284 118 N C -1.832 173.660 175.510 -0.030 0.000 1.049 118 N CA -0.394 52.608 53.050 -0.079 0.000 0.889 118 N CB 0.917 39.345 38.487 -0.098 0.000 1.365 118 N HN 0.267 nan 8.380 nan 0.000 0.499 119 T N 1.926 116.466 114.554 -0.024 0.000 2.743 119 T HA 0.121 4.505 4.350 0.056 0.000 0.292 119 T C -0.409 174.272 174.700 -0.031 0.000 0.972 119 T CA -0.471 61.625 62.100 -0.006 0.000 0.967 119 T CB 0.480 69.368 68.868 0.033 0.000 0.926 119 T HN 0.442 nan 8.240 nan 0.000 0.459 120 D N 2.551 122.920 120.400 -0.052 0.000 2.581 120 D HA -0.096 4.577 4.640 0.056 0.000 0.238 120 D C 1.058 177.247 176.300 -0.184 0.000 1.145 120 D CA -0.459 53.473 54.000 -0.113 0.000 0.866 120 D CB 0.200 40.911 40.800 -0.148 0.000 1.151 120 D HN 0.560 nan 8.370 nan 0.000 0.500 121 F N 3.815 123.598 119.950 -0.277 0.000 2.216 121 F HA -0.053 4.508 4.527 0.058 0.000 0.300 121 F C 1.737 177.177 175.800 -0.600 0.000 1.085 121 F CA 0.630 58.277 58.000 -0.588 0.000 1.326 121 F CB -0.262 38.217 39.000 -0.867 0.000 1.027 121 F HN 0.153 nan 8.300 nan 0.000 0.497 122 K N 1.064 120.766 120.400 -1.164 0.000 2.209 122 K HA -0.016 4.337 4.320 0.056 0.000 0.204 122 K C 2.184 178.585 176.600 -0.332 0.000 1.048 122 K CA 1.234 57.061 56.287 -0.767 0.000 0.940 122 K CB -0.500 31.532 32.500 -0.780 0.000 0.729 122 K HN 0.382 nan 8.250 nan 0.000 0.451 123 V N 0.877 120.633 119.914 -0.263 0.000 2.825 123 V HA -0.113 4.041 4.120 0.056 0.000 0.246 123 V C 2.105 178.169 176.094 -0.049 0.000 1.068 123 V CA 0.562 62.790 62.300 -0.121 0.000 1.088 123 V CB -0.152 31.613 31.823 -0.097 0.000 0.733 123 V HN 0.115 nan 8.190 nan 0.000 0.468 124 L N -0.563 120.629 121.223 -0.052 0.000 2.044 124 L HA -0.083 4.290 4.340 0.056 0.000 0.205 124 L C 2.412 179.370 176.870 0.147 0.000 1.075 124 L CA 2.176 57.028 54.840 0.021 0.000 0.747 124 L CB -0.841 41.221 42.059 0.005 0.000 0.903 124 L HN 0.276 nan 8.230 nan 0.000 0.435 125 Y N 0.454 120.742 120.300 -0.020 0.000 2.165 125 Y HA -0.111 4.474 4.550 0.058 0.000 0.286 125 Y C -0.105 175.801 175.900 0.010 0.000 1.155 125 Y CA 0.925 59.029 58.100 0.007 0.000 1.164 125 Y CB -2.619 35.885 38.460 0.073 0.000 0.978 125 Y HN 0.322 nan 8.280 nan 0.000 0.513 126 P HA -0.106 nan 4.420 nan 0.000 0.221 126 P C 1.439 178.800 177.300 0.102 0.000 1.145 126 P CA 2.282 65.449 63.100 0.112 0.000 0.795 126 P CB -0.239 31.503 31.700 0.070 0.000 0.775 127 T N -4.633 109.976 114.554 0.091 0.000 3.086 127 T HA 0.155 4.539 4.350 0.056 0.000 0.250 127 T C 0.623 175.385 174.700 0.103 0.000 1.074 127 T CA -0.126 62.029 62.100 0.092 0.000 0.988 127 T CB -0.735 68.188 68.868 0.092 0.000 0.988 127 T HN -0.076 nan 8.240 nan 0.000 0.530 128 L N 3.740 125.010 121.223 0.079 0.000 2.455 128 L HA 0.287 4.660 4.340 0.056 0.000 0.272 128 L C 1.133 178.074 176.870 0.118 0.000 1.174 128 L CA -0.557 54.332 54.840 0.081 0.000 0.869 128 L CB 0.505 42.579 42.059 0.026 0.000 1.130 128 L HN 0.354 nan 8.230 nan 0.000 0.474 129 T N -2.311 112.332 114.554 0.147 0.000 2.849 129 T HA 0.005 4.388 4.350 0.056 0.000 0.284 129 T C 0.986 175.747 174.700 0.101 0.000 1.004 129 T CA -0.735 61.456 62.100 0.150 0.000 1.021 129 T CB 1.416 70.379 68.868 0.159 0.000 1.013 129 T HN 0.704 nan 8.240 nan 0.000 0.527 130 D N -0.080 120.368 120.400 0.080 0.000 2.157 130 D HA -0.273 4.401 4.640 0.056 0.000 0.191 130 D C 1.413 177.733 176.300 0.033 0.000 1.004 130 D CA 1.788 55.801 54.000 0.020 0.000 0.854 130 D CB -0.189 40.622 40.800 0.018 0.000 0.936 130 D HN 0.719 nan 8.370 nan 0.000 0.446 131 Y N 1.635 121.913 120.300 -0.036 0.000 2.145 131 Y HA -0.174 4.410 4.550 0.056 0.000 0.286 131 Y C 2.050 177.949 175.900 -0.002 0.000 1.145 131 Y CA 2.006 60.071 58.100 -0.057 0.000 1.148 131 Y CB -0.403 38.016 38.460 -0.069 0.000 0.981 131 Y HN -0.060 nan 8.280 nan 0.000 0.507 132 D N 0.196 120.613 120.400 0.029 0.000 2.149 132 D HA -0.214 4.459 4.640 0.056 0.000 0.198 132 D C 2.275 178.620 176.300 0.074 0.000 0.990 132 D CA 1.869 55.890 54.000 0.036 0.000 0.839 132 D CB -0.345 40.599 40.800 0.241 0.000 0.948 132 D HN 0.454 nan 8.370 nan 0.000 0.460 133 I N 0.611 121.220 120.570 0.064 0.000 2.252 133 I HA -0.217 3.986 4.170 0.056 0.000 0.245 133 I C 2.520 178.735 176.117 0.164 0.000 1.102 133 I CA 0.906 62.270 61.300 0.108 0.000 1.385 133 I CB -0.063 37.969 38.000 0.053 0.000 1.064 133 I HN -0.088 nan 8.210 nan 0.000 0.414 134 R N -0.285 120.210 120.500 -0.009 0.000 2.073 134 R HA -0.215 4.159 4.340 0.056 0.000 0.234 134 R C 2.409 178.723 176.300 0.024 0.000 1.134 134 R CA 1.867 57.921 56.100 -0.076 0.000 0.952 134 R CB -0.748 29.227 30.300 -0.541 0.000 0.850 134 R HN 0.299 nan 8.270 nan 0.000 0.433 135 Y N 0.724 120.773 120.300 -0.418 0.000 2.070 135 Y HA -0.325 4.260 4.550 0.059 0.000 0.280 135 Y C 2.011 177.787 175.900 -0.207 0.000 1.148 135 Y CA 1.633 59.471 58.100 -0.436 0.000 1.125 135 Y CB -0.579 37.451 38.460 -0.717 0.000 0.975 135 Y HN -0.009 nan 8.280 nan 0.000 0.492 136 Y N -0.277 119.981 120.300 -0.069 0.000 2.224 136 Y HA -0.235 4.349 4.550 0.055 0.000 0.289 136 Y C 2.505 178.325 175.900 -0.133 0.000 1.146 136 Y CA 1.099 59.116 58.100 -0.139 0.000 1.182 136 Y CB -0.568 37.888 38.460 -0.006 0.000 0.983 136 Y HN 0.174 nan 8.280 nan 0.000 0.524 137 I N -1.384 119.262 120.570 0.125 0.000 2.252 137 I HA -0.326 3.877 4.170 0.056 0.000 0.245 137 I C 2.162 178.203 176.117 -0.127 0.000 1.102 137 I CA 1.466 62.822 61.300 0.093 0.000 1.385 137 I CB -1.305 36.880 38.000 0.309 0.000 1.064 137 I HN 0.231 nan 8.210 nan 0.000 0.414 138 Y N 2.417 122.496 120.300 -0.368 0.000 2.165 138 Y HA -0.255 4.311 4.550 0.027 0.000 0.286 138 Y C 2.600 178.236 175.900 -0.440 0.000 1.155 138 Y CA 1.780 59.499 58.100 -0.635 0.000 1.164 138 Y CB -0.020 38.100 38.460 -0.568 0.000 0.978 138 Y HN 0.159 nan 8.280 nan 0.000 0.513 139 E N -0.211 119.787 120.200 -0.338 0.000 2.110 139 E HA -0.196 4.187 4.350 0.056 0.000 0.193 139 E C 2.201 178.649 176.600 -0.254 0.000 0.988 139 E CA 1.104 57.309 56.400 -0.323 0.000 0.804 139 E CB -0.724 28.781 29.700 -0.324 0.000 0.745 139 E HN 0.455 nan 8.360 nan 0.000 0.458 140 L N 0.884 121.984 121.223 -0.204 0.000 2.046 140 L HA -0.120 4.253 4.340 0.056 0.000 0.208 140 L C 2.232 178.964 176.870 -0.230 0.000 1.077 140 L CA 1.379 56.109 54.840 -0.184 0.000 0.747 140 L CB -0.626 41.349 42.059 -0.140 0.000 0.896 140 L HN 0.062 nan 8.230 nan 0.000 0.432 141 L N -0.748 120.291 121.223 -0.306 0.000 2.131 141 L HA -0.238 4.135 4.340 0.056 0.000 0.210 141 L C 2.562 179.225 176.870 -0.345 0.000 1.092 141 L CA 1.335 55.972 54.840 -0.338 0.000 0.759 141 L CB -0.546 41.227 42.059 -0.477 0.000 0.903 141 L HN 0.282 nan 8.230 nan 0.000 0.435 142 K N -0.063 120.095 120.400 -0.404 0.000 2.057 142 K HA -0.137 4.216 4.320 0.056 0.000 0.207 142 K C 2.264 178.765 176.600 -0.166 0.000 1.049 142 K CA 1.348 57.452 56.287 -0.306 0.000 0.931 142 K CB -0.263 32.048 32.500 -0.314 0.000 0.714 142 K HN 0.283 nan 8.250 nan 0.000 0.440 143 A N 1.513 124.243 122.820 -0.150 0.000 1.902 143 A HA -0.125 4.228 4.320 0.056 0.000 0.217 143 A C 2.146 179.703 177.584 -0.044 0.000 1.181 143 A CA 1.249 53.255 52.037 -0.052 0.000 0.623 143 A CB -0.602 18.375 19.000 -0.039 0.000 0.818 143 A HN 0.140 nan 8.150 nan 0.000 0.443 144 L N -0.796 120.321 121.223 -0.177 0.000 2.056 144 L HA -0.164 4.210 4.340 0.056 0.000 0.207 144 L C 2.443 179.018 176.870 -0.491 0.000 1.078 144 L CA 1.696 56.308 54.840 -0.381 0.000 0.749 144 L CB -0.584 41.266 42.059 -0.349 0.000 0.901 144 L HN 0.450 nan 8.230 nan 0.000 0.433 145 D N -0.602 119.658 120.400 -0.234 0.000 2.123 145 D HA -0.291 4.382 4.640 0.056 0.000 0.196 145 D C 2.084 178.299 176.300 -0.143 0.000 0.992 145 D CA 1.345 55.279 54.000 -0.109 0.000 0.833 145 D CB -0.104 40.669 40.800 -0.045 0.000 0.954 145 D HN 0.283 nan 8.370 nan 0.000 0.455 146 Y N 0.740 120.914 120.300 -0.209 0.000 2.128 146 Y HA -0.265 4.314 4.550 0.049 0.000 0.284 146 Y C 2.669 178.440 175.900 -0.214 0.000 1.154 146 Y CA 2.183 60.165 58.100 -0.196 0.000 1.149 146 Y CB -0.702 37.671 38.460 -0.145 0.000 0.976 146 Y HN 0.377 nan 8.280 nan 0.000 0.505 147 C N -0.607 118.604 119.300 -0.147 0.000 2.457 147 C HA -0.093 4.400 4.460 0.056 0.000 0.278 147 C C 2.413 177.315 174.990 -0.146 0.000 1.309 147 C CA 1.272 60.210 59.018 -0.134 0.000 1.735 147 C CB -1.733 26.106 27.740 0.166 0.000 1.992 147 C HN 0.636 nan 8.230 nan 0.000 0.493 148 H N 2.231 121.135 119.070 -0.277 0.000 2.353 148 H HA -0.121 4.465 4.556 0.049 0.000 0.300 148 H C 2.685 177.378 175.328 -1.059 0.000 1.090 148 H CA 1.721 57.378 56.048 -0.651 0.000 1.327 148 H CB -0.070 29.370 29.762 -0.536 0.000 1.383 148 H HN 0.727 nan 8.280 nan 0.000 0.508 149 S N 0.678 115.679 115.700 -1.164 0.000 2.442 149 S HA -0.135 4.369 4.470 0.056 0.000 0.236 149 S C 1.633 175.747 174.600 -0.809 0.000 1.007 149 S CA 0.857 58.057 58.200 -1.667 0.000 0.965 149 S CB 0.072 62.577 63.200 -1.158 0.000 0.773 149 S HN 0.340 nan 8.310 nan 0.000 0.504 150 Q N 0.650 120.110 119.800 -0.566 0.000 2.280 150 Q HA 0.315 4.689 4.340 0.056 0.000 0.201 150 Q C 1.199 177.230 176.000 0.051 0.000 0.890 150 Q CA 0.524 56.165 55.803 -0.270 0.000 0.947 150 Q CB 0.043 28.601 28.738 -0.298 0.000 1.081 150 Q HN 0.777 nan 8.270 nan 0.000 0.502 151 G N 1.413 110.241 108.800 0.046 0.000 2.182 151 G HA2 -0.262 3.731 3.960 0.056 0.000 0.248 151 G HA3 -0.262 3.731 3.960 0.056 0.000 0.248 151 G C -0.043 175.121 174.900 0.440 0.000 1.042 151 G CA 0.065 45.398 45.100 0.388 0.000 0.775 151 G HN 0.332 nan 8.290 nan 0.000 0.501 152 I N 0.071 120.838 120.570 0.329 0.000 2.498 152 I HA 0.521 4.725 4.170 0.056 0.000 0.290 152 I C 0.550 176.935 176.117 0.447 0.000 1.032 152 I CA -0.998 60.424 61.300 0.204 0.000 1.073 152 I CB 1.765 39.718 38.000 -0.078 0.000 1.251 152 I HN 0.045 nan 8.210 nan 0.000 0.426 153 M N 4.455 124.262 119.600 0.345 0.000 2.318 153 M HA 0.291 4.805 4.480 0.056 0.000 0.347 153 M C 1.080 177.566 176.300 0.310 0.000 1.175 153 M CA -0.522 55.000 55.300 0.369 0.000 1.075 153 M CB 1.424 34.111 32.600 0.145 0.000 1.614 153 M HN 0.601 nan 8.290 nan 0.000 0.456 154 H N 3.498 122.696 119.070 0.213 0.000 2.372 154 H HA 0.067 4.657 4.556 0.056 0.000 0.301 154 H C 0.427 175.714 175.328 -0.068 0.000 1.065 154 H CA 1.737 57.753 56.048 -0.053 0.000 1.364 154 H CB 0.501 30.037 29.762 -0.377 0.000 1.406 154 H HN 0.746 nan 8.280 nan 0.000 0.521 155 R N -0.037 120.524 120.500 0.100 0.000 3.953 155 R HA -0.192 4.181 4.340 0.056 0.000 0.340 155 R C -0.606 175.708 176.300 0.023 0.000 1.195 155 R CA 1.070 57.190 56.100 0.033 0.000 0.929 155 R CB -1.722 28.586 30.300 0.015 0.000 1.402 155 R HN 0.355 nan 8.270 nan 0.000 0.540 156 D N -0.294 120.193 120.400 0.144 0.000 3.279 156 D HA 0.123 4.796 4.640 0.056 0.000 0.336 156 D C -0.706 175.635 176.300 0.068 0.000 1.512 156 D CA -0.170 53.881 54.000 0.085 0.000 0.754 156 D CB 0.755 41.539 40.800 -0.027 0.000 1.278 156 D HN -0.006 nan 8.370 nan 0.000 0.553 157 V N 2.611 122.514 119.914 -0.017 0.000 2.529 157 V HA 0.295 4.449 4.120 0.056 0.000 0.292 157 V C 0.438 176.312 176.094 -0.366 0.000 1.028 157 V CA 0.615 62.756 62.300 -0.264 0.000 1.074 157 V CB 0.549 32.248 31.823 -0.206 0.000 0.958 157 V HN 0.340 nan 8.190 nan 0.000 0.481 158 K N 4.010 124.091 120.400 -0.532 0.000 2.625 158 K HA 0.429 4.782 4.320 0.056 0.000 0.284 158 K C -2.973 173.218 176.600 -0.682 0.000 0.984 158 K CA -1.510 54.216 56.287 -0.934 0.000 0.865 158 K CB 1.395 33.299 32.500 -0.994 0.000 1.468 158 K HN 0.087 nan 8.250 nan 0.000 0.407 159 P HA -0.265 nan 4.420 nan 0.000 0.217 159 P C 1.096 177.972 177.300 -0.707 0.000 1.162 159 P CA 1.912 64.504 63.100 -0.847 0.000 0.901 159 P CB -0.130 30.501 31.700 -1.781 0.000 0.793 160 H N -0.815 117.852 119.070 -0.671 0.000 2.352 160 H HA -0.089 4.501 4.556 0.056 0.000 0.299 160 H C 1.421 176.605 175.328 -0.241 0.000 1.097 160 H CA 1.836 57.721 56.048 -0.272 0.000 1.311 160 H CB -0.441 29.248 29.762 -0.123 0.000 1.377 160 H HN 0.007 nan 8.280 nan 0.000 0.504 161 N N -0.074 118.454 118.700 -0.287 0.000 2.467 161 N HA -0.016 4.758 4.740 0.056 0.000 0.184 161 N C -0.467 174.827 175.510 -0.359 0.000 1.106 161 N CA 0.369 53.231 53.050 -0.314 0.000 0.892 161 N CB 0.585 38.923 38.487 -0.249 0.000 0.969 161 N HN 0.110 nan 8.380 nan 0.000 0.454 162 V N 2.590 122.301 119.914 -0.339 0.000 2.247 162 V HA 0.227 4.380 4.120 0.056 0.000 0.262 162 V C 0.121 176.080 176.094 -0.226 0.000 1.096 162 V CA -0.331 61.808 62.300 -0.268 0.000 0.895 162 V CB 0.392 32.080 31.823 -0.226 0.000 1.141 162 V HN 0.099 nan 8.190 nan 0.000 0.478 163 M N 5.259 124.723 119.600 -0.226 0.000 2.220 163 M HA 0.382 4.895 4.480 0.056 0.000 0.343 163 M C -0.335 175.877 176.300 -0.147 0.000 1.470 163 M CA 0.275 55.454 55.300 -0.202 0.000 1.161 163 M CB 0.413 32.879 32.600 -0.223 0.000 1.737 163 M HN 0.349 nan 8.290 nan 0.000 0.464 164 I N 2.887 123.371 120.570 -0.143 0.000 2.321 164 I HA 0.144 4.347 4.170 0.056 0.000 0.291 164 I C 0.493 176.566 176.117 -0.072 0.000 0.998 164 I CA -0.378 60.826 61.300 -0.161 0.000 1.227 164 I CB 1.275 39.052 38.000 -0.372 0.000 1.368 164 I HN 0.462 nan 8.210 nan 0.000 0.466 165 D N 6.094 126.496 120.400 0.003 0.000 2.456 165 D HA 0.042 4.716 4.640 0.056 0.000 0.219 165 D C 0.927 177.330 176.300 0.172 0.000 1.126 165 D CA 0.084 54.122 54.000 0.064 0.000 0.890 165 D CB 0.564 41.396 40.800 0.053 0.000 1.025 165 D HN 0.603 nan 8.370 nan 0.000 0.511 166 H N 2.903 122.004 119.070 0.051 0.000 2.428 166 H HA -0.090 4.499 4.556 0.055 0.000 0.296 166 H C 1.559 176.966 175.328 0.133 0.000 1.062 166 H CA 0.935 57.060 56.048 0.128 0.000 1.350 166 H CB 0.734 30.550 29.762 0.090 0.000 1.403 166 H HN 0.558 nan 8.280 nan 0.000 0.533 167 E N 0.649 120.898 120.200 0.082 0.000 2.048 167 E HA -0.196 4.187 4.350 0.056 0.000 0.202 167 E C 1.767 178.379 176.600 0.020 0.000 1.021 167 E CA 1.607 58.016 56.400 0.015 0.000 0.825 167 E CB 0.006 29.736 29.700 0.050 0.000 0.756 167 E HN 0.482 nan 8.360 nan 0.000 0.454 168 L N -0.531 120.736 121.223 0.073 0.000 2.607 168 L HA 0.247 4.620 4.340 0.056 0.000 0.228 168 L C 0.416 177.356 176.870 0.118 0.000 1.123 168 L CA -0.052 54.834 54.840 0.077 0.000 0.890 168 L CB 0.121 42.229 42.059 0.083 0.000 1.103 168 L HN 0.148 nan 8.230 nan 0.000 0.468 169 R N 0.719 121.336 120.500 0.195 0.000 3.531 169 R HA -0.158 4.215 4.340 0.056 0.000 0.280 169 R C -0.528 176.016 176.300 0.406 0.000 1.130 169 R CA 0.638 56.947 56.100 0.348 0.000 0.757 169 R CB -1.793 28.585 30.300 0.130 0.000 1.218 169 R HN 0.382 nan 8.270 nan 0.000 0.454 170 K N 0.648 121.231 120.400 0.305 0.000 2.156 170 K HA 0.659 5.013 4.320 0.056 0.000 0.250 170 K C -0.367 176.346 176.600 0.189 0.000 0.955 170 K CA -0.832 55.583 56.287 0.214 0.000 0.855 170 K CB 1.980 34.548 32.500 0.112 0.000 1.101 170 K HN 0.053 nan 8.250 nan 0.000 0.434 171 L N 1.574 122.870 121.223 0.122 0.000 2.408 171 L HA 0.532 4.905 4.340 0.056 0.000 0.268 171 L C -1.354 175.506 176.870 -0.017 0.000 0.986 171 L CA -0.672 54.194 54.840 0.044 0.000 0.820 171 L CB 1.386 43.490 42.059 0.076 0.000 1.303 171 L HN 0.503 nan 8.230 nan 0.000 0.411 172 R N 4.339 124.803 120.500 -0.060 0.000 2.532 172 R HA 0.458 4.832 4.340 0.056 0.000 0.297 172 R C -1.446 174.799 176.300 -0.092 0.000 0.984 172 R CA -0.884 55.180 56.100 -0.061 0.000 0.884 172 R CB 2.000 32.257 30.300 -0.073 0.000 1.182 172 R HN 0.500 nan 8.270 nan 0.000 0.442 173 L N 5.375 126.574 121.223 -0.041 0.000 2.315 173 L HA 0.433 4.807 4.340 0.056 0.000 0.283 173 L C -0.058 176.821 176.870 0.014 0.000 1.089 173 L CA -0.107 54.669 54.840 -0.107 0.000 0.833 173 L CB 0.136 42.139 42.059 -0.094 0.000 1.170 173 L HN 0.645 nan 8.230 nan 0.000 0.442 174 I N 0.577 121.040 120.570 -0.178 0.000 3.237 174 I HA 0.636 4.839 4.170 0.056 0.000 0.308 174 I C -0.361 175.631 176.117 -0.208 0.000 1.093 174 I CA -0.962 60.255 61.300 -0.137 0.000 1.001 174 I CB 1.329 39.190 38.000 -0.232 0.000 1.245 174 I HN 0.507 nan 8.210 nan 0.000 0.485 175 D N 1.626 121.958 120.400 -0.114 0.000 3.278 175 D HA -0.214 4.460 4.640 0.056 0.000 0.233 175 D C -0.841 175.337 176.300 -0.203 0.000 1.149 175 D CA 0.785 54.742 54.000 -0.071 0.000 0.957 175 D CB -0.460 40.310 40.800 -0.051 0.000 0.913 175 D HN 0.684 nan 8.370 nan 0.000 0.409 176 W N 1.005 122.277 121.300 -0.047 0.000 3.391 176 W HA 0.418 5.108 4.660 0.050 0.000 0.372 176 W C 2.167 178.608 176.519 -0.130 0.000 1.171 176 W CA 0.088 57.340 57.345 -0.155 0.000 1.862 176 W CB 0.154 29.577 29.460 -0.061 0.000 1.048 176 W HN 0.448 nan 8.180 nan 0.000 0.726 177 G N 0.030 108.870 108.800 0.066 0.000 2.509 177 G HA2 -0.152 3.841 3.960 0.056 0.000 0.218 177 G HA3 -0.152 3.841 3.960 0.056 0.000 0.218 177 G C 1.208 176.136 174.900 0.047 0.000 1.124 177 G CA 0.570 45.722 45.100 0.088 0.000 0.776 177 G HN 0.294 nan 8.290 nan 0.000 0.547 178 L N 0.209 121.415 121.223 -0.029 0.000 2.640 178 L HA 0.376 4.750 4.340 0.056 0.000 0.230 178 L C 1.606 178.442 176.870 -0.057 0.000 1.123 178 L CA -0.412 54.417 54.840 -0.017 0.000 0.900 178 L CB 0.125 42.179 42.059 -0.008 0.000 1.146 178 L HN 0.187 nan 8.230 nan 0.000 0.484 179 A N 0.535 123.296 122.820 -0.099 0.000 2.425 179 A HA 0.355 4.708 4.320 0.056 0.000 0.242 179 A C 0.135 177.711 177.584 -0.013 0.000 1.077 179 A CA 0.280 52.295 52.037 -0.037 0.000 0.781 179 A CB 0.516 19.593 19.000 0.128 0.000 1.020 179 A HN 0.145 nan 8.150 nan 0.000 0.494 180 E N -0.414 119.785 120.200 -0.001 0.000 2.408 180 E HA 0.474 4.857 4.350 0.056 0.000 0.275 180 E C -1.553 175.060 176.600 0.021 0.000 0.935 180 E CA -0.424 56.010 56.400 0.057 0.000 0.775 180 E CB 1.430 31.202 29.700 0.120 0.000 1.277 180 E HN 0.451 nan 8.360 nan 0.000 0.455 181 F N 1.282 121.353 119.950 0.201 0.000 2.443 181 F HA 0.143 4.704 4.527 0.056 0.000 0.353 181 F C 0.501 176.326 175.800 0.041 0.000 1.101 181 F CA -0.307 57.783 58.000 0.149 0.000 1.226 181 F CB 0.361 39.474 39.000 0.188 0.000 1.140 181 F HN 0.306 nan 8.300 nan 0.000 0.557 182 Y N 3.343 123.650 120.300 0.011 0.000 2.336 182 Y HA 0.317 4.905 4.550 0.062 0.000 0.335 182 Y C -0.817 174.913 175.900 -0.284 0.000 1.046 182 Y CA -0.638 57.374 58.100 -0.147 0.000 1.198 182 Y CB 0.043 38.229 38.460 -0.457 0.000 1.182 182 Y HN 0.532 nan 8.280 nan 0.000 0.502 183 H N 6.700 125.353 119.070 -0.694 0.000 2.658 183 H HA 0.326 4.916 4.556 0.058 0.000 0.337 183 H C -2.469 172.304 175.328 -0.926 0.000 1.009 183 H CA -2.303 53.334 56.048 -0.684 0.000 1.231 183 H CB 1.154 30.643 29.762 -0.455 0.000 1.508 183 H HN 0.528 nan 8.280 nan 0.000 0.517 184 P HA -0.054 nan 4.420 nan 0.000 0.260 184 P C 1.102 178.296 177.300 -0.177 0.000 1.172 184 P CA 1.340 64.267 63.100 -0.288 0.000 0.760 184 P CB 0.610 32.288 31.700 -0.036 0.000 0.773 185 G N 2.170 110.914 108.800 -0.094 0.000 2.253 185 G HA2 -0.298 3.695 3.960 0.056 0.000 0.251 185 G HA3 -0.298 3.695 3.960 0.056 0.000 0.251 185 G C 0.351 175.160 174.900 -0.151 0.000 0.998 185 G CA 0.338 45.390 45.100 -0.080 0.000 0.621 185 G HN 0.718 nan 8.290 nan 0.000 0.524 186 K N 1.545 121.796 120.400 -0.248 0.000 2.436 186 K HA 0.320 4.674 4.320 0.056 0.000 0.275 186 K C -0.080 176.229 176.600 -0.485 0.000 0.999 186 K CA 0.200 56.242 56.287 -0.410 0.000 0.980 186 K CB 0.141 32.306 32.500 -0.560 0.000 0.919 186 K HN 0.404 nan 8.250 nan 0.000 0.484 187 E N 3.765 123.676 120.200 -0.482 0.000 2.092 187 E HA 0.127 4.511 4.350 0.056 0.000 0.271 187 E C -1.114 175.234 176.600 -0.419 0.000 0.919 187 E CA -0.496 55.702 56.400 -0.337 0.000 0.760 187 E CB 0.820 30.416 29.700 -0.173 0.000 1.106 187 E HN 0.414 nan 8.360 nan 0.000 0.408 188 Y N 1.091 121.261 120.300 -0.217 0.000 2.432 188 Y HA 0.119 4.703 4.550 0.057 0.000 0.322 188 Y C 1.044 176.956 175.900 0.019 0.000 1.246 188 Y CA -0.828 57.177 58.100 -0.159 0.000 1.268 188 Y CB 0.717 38.913 38.460 -0.440 0.000 1.276 188 Y HN 0.409 nan 8.280 nan 0.000 0.499 189 N N 0.765 119.626 118.700 0.267 0.000 2.483 189 N HA 0.005 4.778 4.740 0.056 0.000 0.264 189 N C 0.597 176.290 175.510 0.305 0.000 1.197 189 N CA 0.137 53.319 53.050 0.221 0.000 0.927 189 N CB 1.451 40.043 38.487 0.175 0.000 1.065 189 N HN 0.637 nan 8.380 nan 0.000 0.461 190 V N 2.007 122.051 119.914 0.218 0.000 3.541 190 V HA 0.213 4.367 4.120 0.056 0.000 0.267 190 V C 0.970 177.109 176.094 0.074 0.000 1.213 190 V CA 0.617 63.012 62.300 0.158 0.000 1.149 190 V CB -0.413 31.470 31.823 0.100 0.000 0.822 190 V HN 0.429 nan 8.190 nan 0.000 0.462 191 R N 1.662 122.217 120.500 0.091 0.000 4.792 191 R HA 0.414 4.787 4.340 0.056 0.000 0.205 191 R C -0.042 176.305 176.300 0.077 0.000 1.875 191 R CA 0.316 56.457 56.100 0.068 0.000 1.588 191 R CB 0.095 30.438 30.300 0.072 0.000 1.401 191 R HN 0.706 nan 8.270 nan 0.000 0.834 192 V N -3.430 116.513 119.914 0.048 0.000 3.145 192 V HA 0.955 5.108 4.120 0.056 0.000 0.311 192 V C 0.469 176.565 176.094 0.005 0.000 1.238 192 V CA -0.748 61.576 62.300 0.041 0.000 1.066 192 V CB 1.371 33.226 31.823 0.053 0.000 1.144 192 V HN 0.470 nan 8.190 nan 0.000 0.465 193 A N 0.585 123.410 122.820 0.008 0.000 6.359 193 A HA 0.022 4.376 4.320 0.056 0.000 0.256 193 A C 0.270 177.873 177.584 0.031 0.000 2.122 193 A CA 0.760 52.813 52.037 0.025 0.000 0.707 193 A CB -2.393 16.633 19.000 0.043 0.000 1.048 193 A HN 2.248 nan 8.150 nan 0.000 0.373 194 S N -1.110 114.640 115.700 0.084 0.000 2.566 194 S HA 0.615 5.119 4.470 0.056 0.000 0.298 194 S C 1.121 175.774 174.600 0.090 0.000 1.083 194 S CA 0.026 58.265 58.200 0.065 0.000 0.978 194 S CB 1.791 65.039 63.200 0.080 0.000 1.073 194 S HN 0.911 nan 8.310 nan 0.000 0.491 195 R N 0.555 120.998 120.500 -0.094 0.000 2.112 195 R HA -0.206 4.168 4.340 0.056 0.000 0.242 195 R C 1.045 177.327 176.300 -0.029 0.000 1.137 195 R CA 2.140 58.158 56.100 -0.137 0.000 0.944 195 R CB -0.515 29.612 30.300 -0.289 0.000 0.857 195 R HN 0.749 nan 8.270 nan 0.000 0.435 196 Y N -1.064 119.272 120.300 0.060 0.000 2.483 196 Y HA -0.113 4.469 4.550 0.055 0.000 0.291 196 Y C 1.135 176.790 175.900 -0.409 0.000 1.143 196 Y CA 0.708 58.690 58.100 -0.197 0.000 1.289 196 Y CB -0.138 38.082 38.460 -0.401 0.000 0.983 196 Y HN 0.100 nan 8.280 nan 0.000 0.556 197 F N -0.797 119.333 119.950 0.300 0.000 2.688 197 F HA 0.266 4.826 4.527 0.054 0.000 0.310 197 F C 0.562 176.525 175.800 0.271 0.000 1.098 197 F CA -0.909 57.262 58.000 0.286 0.000 1.228 197 F CB 0.137 39.238 39.000 0.168 0.000 1.042 197 F HN -0.357 nan 8.300 nan 0.000 0.557 198 K N 1.489 122.046 120.400 0.262 0.000 2.339 198 K HA 0.347 4.701 4.320 0.056 0.000 0.286 198 K C 0.808 177.328 176.600 -0.132 0.000 1.050 198 K CA -0.270 56.053 56.287 0.060 0.000 0.956 198 K CB 0.788 33.276 32.500 -0.021 0.000 0.990 198 K HN 0.222 nan 8.250 nan 0.000 0.475 199 G N 3.463 112.038 108.800 -0.376 0.000 2.594 199 G HA2 0.038 4.032 3.960 0.056 0.000 0.243 199 G HA3 0.038 4.032 3.960 0.056 0.000 0.243 199 G C -1.687 172.753 174.900 -0.768 0.000 1.229 199 G CA -1.227 43.266 45.100 -1.013 0.000 0.843 199 G HN 0.365 nan 8.290 nan 0.000 0.578 200 P HA -0.144 nan 4.420 nan 0.000 0.216 200 P C 1.904 179.088 177.300 -0.194 0.000 1.150 200 P CA 1.515 64.340 63.100 -0.458 0.000 0.837 200 P CB 0.157 31.589 31.700 -0.447 0.000 0.786 201 E N 0.387 120.463 120.200 -0.207 0.000 2.130 201 E HA -0.192 4.192 4.350 0.056 0.000 0.196 201 E C 1.892 178.423 176.600 -0.115 0.000 0.998 201 E CA 1.356 57.697 56.400 -0.099 0.000 0.806 201 E CB -1.408 28.162 29.700 -0.217 0.000 0.738 201 E HN 0.296 nan 8.360 nan 0.000 0.459 202 L N 0.216 121.316 121.223 -0.206 0.000 2.179 202 L HA -0.025 4.348 4.340 0.056 0.000 0.208 202 L C 2.733 179.559 176.870 -0.074 0.000 1.096 202 L CA 0.637 55.386 54.840 -0.152 0.000 0.779 202 L CB -0.353 41.580 42.059 -0.211 0.000 0.922 202 L HN 0.073 nan 8.230 nan 0.000 0.443 203 L N -0.208 120.961 121.223 -0.091 0.000 2.313 203 L HA -0.042 4.331 4.340 0.056 0.000 0.214 203 L C 1.826 178.693 176.870 -0.005 0.000 1.119 203 L CA 0.345 55.160 54.840 -0.041 0.000 0.809 203 L CB -0.136 41.880 42.059 -0.071 0.000 0.933 203 L HN 0.212 nan 8.230 nan 0.000 0.449 204 V N -5.056 114.857 119.914 -0.002 0.000 3.271 204 V HA 0.220 4.374 4.120 0.056 0.000 0.327 204 V C 0.084 176.183 176.094 0.008 0.000 1.389 204 V CA -0.425 61.882 62.300 0.012 0.000 1.156 204 V CB -0.306 31.542 31.823 0.041 0.000 1.103 204 V HN 0.388 nan 8.190 nan 0.000 0.453 205 D N 0.306 120.715 120.400 0.015 0.000 2.837 205 D HA -0.212 4.461 4.640 0.056 0.000 0.230 205 D C 0.082 176.399 176.300 0.029 0.000 1.152 205 D CA 1.074 55.091 54.000 0.029 0.000 0.736 205 D CB -0.850 39.967 40.800 0.029 0.000 1.084 205 D HN 0.614 nan 8.370 nan 0.000 0.429 206 L N 0.992 122.227 121.223 0.020 0.000 2.295 206 L HA 0.067 4.441 4.340 0.056 0.000 0.288 206 L C 1.629 178.558 176.870 0.099 0.000 1.079 206 L CA -0.100 54.743 54.840 0.005 0.000 0.830 206 L CB 0.457 42.469 42.059 -0.077 0.000 1.200 206 L HN -0.041 nan 8.230 nan 0.000 0.438 207 Q N 1.477 121.328 119.800 0.085 0.000 2.212 207 Q HA -0.050 4.324 4.340 0.056 0.000 0.199 207 Q C 0.050 176.053 176.000 0.005 0.000 0.950 207 Q CA 0.789 56.660 55.803 0.113 0.000 0.863 207 Q CB 0.233 28.994 28.738 0.037 0.000 0.944 207 Q HN 0.773 nan 8.270 nan 0.000 0.465 208 D N 0.694 121.089 120.400 -0.009 0.000 2.845 208 D HA -0.023 4.651 4.640 0.056 0.000 0.235 208 D C -0.201 176.100 176.300 0.001 0.000 1.158 208 D CA -0.294 53.698 54.000 -0.014 0.000 0.990 208 D CB -0.736 40.071 40.800 0.012 0.000 1.094 208 D HN 0.169 nan 8.370 nan 0.000 0.486 209 Y N -0.190 120.119 120.300 0.015 0.000 2.418 209 Y HA 0.568 5.150 4.550 0.054 0.000 0.327 209 Y C 0.135 176.000 175.900 -0.058 0.000 1.309 209 Y CA -1.132 56.869 58.100 -0.164 0.000 1.423 209 Y CB 0.547 38.864 38.460 -0.238 0.000 1.423 209 Y HN 0.120 nan 8.280 nan 0.000 0.532 210 D N -2.658 117.784 120.400 0.069 0.000 3.009 210 D HA 0.192 4.866 4.640 0.056 0.000 0.318 210 D C 0.225 176.352 176.300 -0.289 0.000 1.273 210 D CA -0.753 53.055 54.000 -0.320 0.000 1.001 210 D CB 0.097 40.481 40.800 -0.694 0.000 1.411 210 D HN 0.366 nan 8.370 nan 0.000 0.577 211 Y N 0.361 120.437 120.300 -0.374 0.000 2.181 211 Y HA -0.191 4.396 4.550 0.062 0.000 0.284 211 Y C 2.675 178.372 175.900 -0.337 0.000 1.179 211 Y CA 1.671 59.428 58.100 -0.571 0.000 1.179 211 Y CB -1.304 36.597 38.460 -0.931 0.000 0.973 211 Y HN 0.439 nan 8.280 nan 0.000 0.519 212 S N -0.116 115.577 115.700 -0.012 0.000 2.465 212 S HA -0.213 4.290 4.470 0.056 0.000 0.241 212 S C 1.949 176.614 174.600 0.108 0.000 1.000 212 S CA 1.128 59.379 58.200 0.085 0.000 0.964 212 S CB -0.911 62.377 63.200 0.147 0.000 0.763 212 S HN 0.429 nan 8.310 nan 0.000 0.512 213 L N 2.475 123.729 121.223 0.052 0.000 2.042 213 L HA -0.103 4.270 4.340 0.056 0.000 0.210 213 L C 1.603 178.545 176.870 0.119 0.000 1.076 213 L CA 2.094 56.944 54.840 0.016 0.000 0.749 213 L CB -0.794 41.186 42.059 -0.131 0.000 0.893 213 L HN 0.106 nan 8.230 nan 0.000 0.432 214 D N -0.971 119.519 120.400 0.150 0.000 2.264 214 D HA -0.140 4.533 4.640 0.056 0.000 0.208 214 D C 2.116 178.514 176.300 0.163 0.000 0.966 214 D CA 0.982 55.095 54.000 0.188 0.000 0.864 214 D CB -0.027 40.966 40.800 0.322 0.000 0.933 214 D HN 0.347 nan 8.370 nan 0.000 0.499 215 M N -0.808 118.895 119.600 0.172 0.000 2.288 215 M HA -0.062 4.451 4.480 0.056 0.000 0.266 215 M C 2.048 178.398 176.300 0.083 0.000 1.072 215 M CA 0.516 55.880 55.300 0.106 0.000 1.132 215 M CB -1.024 31.637 32.600 0.102 0.000 1.386 215 M HN 0.278 nan 8.290 nan 0.000 0.432 216 W N 1.472 122.771 121.300 -0.002 0.000 2.355 216 W HA -0.164 4.528 4.660 0.054 0.000 0.309 216 W C 1.949 178.498 176.519 0.050 0.000 1.206 216 W CA 1.838 59.180 57.345 -0.004 0.000 1.284 216 W CB -0.454 28.992 29.460 -0.023 0.000 1.145 216 W HN 0.202 nan 8.180 nan 0.000 0.502 217 S N 1.635 117.502 115.700 0.278 0.000 2.359 217 S HA -0.266 4.238 4.470 0.056 0.000 0.224 217 S C 1.921 176.599 174.600 0.129 0.000 1.035 217 S CA 1.736 60.097 58.200 0.269 0.000 1.018 217 S CB -0.993 62.347 63.200 0.232 0.000 0.876 217 S HN 0.391 nan 8.310 nan 0.000 0.448 218 L N 1.502 122.739 121.223 0.024 0.000 2.046 218 L HA -0.077 4.296 4.340 0.056 0.000 0.208 218 L C 2.434 179.251 176.870 -0.090 0.000 1.077 218 L CA 1.610 56.431 54.840 -0.032 0.000 0.747 218 L CB -1.019 41.009 42.059 -0.050 0.000 0.896 218 L HN 0.409 nan 8.230 nan 0.000 0.432 219 G N -0.849 107.818 108.800 -0.222 0.000 2.469 219 G HA2 -0.326 3.668 3.960 0.056 0.000 0.219 219 G HA3 -0.326 3.668 3.960 0.056 0.000 0.219 219 G C 1.545 176.229 174.900 -0.360 0.000 1.150 219 G CA 1.083 45.954 45.100 -0.382 0.000 0.763 219 G HN 0.551 nan 8.290 nan 0.000 0.561 220 C N 0.191 119.313 119.300 -0.297 0.000 2.429 220 C HA 0.044 4.537 4.460 0.056 0.000 0.277 220 C C 2.995 177.990 174.990 0.008 0.000 1.262 220 C CA 1.095 60.033 59.018 -0.134 0.000 1.733 220 C CB -0.862 26.895 27.740 0.029 0.000 2.010 220 C HN 0.473 nan 8.230 nan 0.000 0.483 221 M N -0.594 119.104 119.600 0.164 0.000 2.099 221 M HA -0.116 4.397 4.480 0.056 0.000 0.262 221 M C 2.102 178.400 176.300 -0.003 0.000 1.067 221 M CA 1.850 57.250 55.300 0.167 0.000 1.124 221 M CB -0.560 32.095 32.600 0.091 0.000 1.353 221 M HN 0.425 nan 8.290 nan 0.000 0.410 222 F N 1.118 120.941 119.950 -0.211 0.000 2.134 222 F HA -0.163 4.408 4.527 0.074 0.000 0.299 222 F C 2.341 177.872 175.800 -0.448 0.000 1.097 222 F CA 1.497 59.321 58.000 -0.293 0.000 1.264 222 F CB -0.507 38.318 39.000 -0.292 0.000 1.001 222 F HN 0.068 nan 8.300 nan 0.000 0.479 223 A N 0.252 122.697 122.820 -0.625 0.000 1.908 223 A HA -0.087 4.266 4.320 0.056 0.000 0.218 223 A C 2.514 179.707 177.584 -0.652 0.000 1.181 223 A CA 1.773 53.227 52.037 -0.971 0.000 0.627 223 A CB -1.810 16.281 19.000 -1.515 0.000 0.818 223 A HN 0.504 nan 8.150 nan 0.000 0.445 224 G N -0.953 107.648 108.800 -0.331 0.000 2.408 224 G HA2 -0.173 3.820 3.960 0.056 0.000 0.217 224 G HA3 -0.173 3.820 3.960 0.056 0.000 0.217 224 G C 1.628 176.472 174.900 -0.094 0.000 1.150 224 G CA 1.176 46.244 45.100 -0.054 0.000 0.776 224 G HN 0.463 nan 8.290 nan 0.000 0.542 225 M N 0.486 119.938 119.600 -0.246 0.000 2.059 225 M HA 0.034 4.547 4.480 0.056 0.000 0.259 225 M C 2.629 178.697 176.300 -0.386 0.000 1.072 225 M CA 1.685 56.801 55.300 -0.307 0.000 1.117 225 M CB -0.418 31.942 32.600 -0.401 0.000 1.320 225 M HN 0.431 nan 8.290 nan 0.000 0.408 226 I N -2.855 117.302 120.570 -0.689 0.000 2.394 226 I HA -0.177 4.026 4.170 0.056 0.000 0.251 226 I C 1.440 177.191 176.117 -0.610 0.000 1.136 226 I CA 1.489 62.322 61.300 -0.778 0.000 1.425 226 I CB -0.464 36.824 38.000 -1.186 0.000 1.079 226 I HN 0.074 nan 8.210 nan 0.000 0.425 227 F N 1.294 121.071 119.950 -0.288 0.000 2.754 227 F HA 0.331 4.893 4.527 0.058 0.000 0.297 227 F C 1.014 176.791 175.800 -0.038 0.000 1.122 227 F CA -0.420 57.511 58.000 -0.116 0.000 1.400 227 F CB -0.355 38.616 39.000 -0.048 0.000 1.117 227 F HN -0.029 nan 8.300 nan 0.000 0.587 228 R N 0.641 121.190 120.500 0.081 0.000 3.416 228 R HA -0.247 4.126 4.340 0.056 0.000 0.263 228 R C -0.043 176.321 176.300 0.106 0.000 1.053 228 R CA 0.585 56.738 56.100 0.088 0.000 0.705 228 R CB -1.655 28.696 30.300 0.085 0.000 1.124 228 R HN 0.243 nan 8.270 nan 0.000 0.444 229 K N 1.381 121.860 120.400 0.132 0.000 2.521 229 K HA 0.227 4.580 4.320 0.056 0.000 0.248 229 K C -0.946 175.682 176.600 0.047 0.000 0.978 229 K CA -0.463 55.870 56.287 0.075 0.000 0.947 229 K CB 0.918 33.467 32.500 0.082 0.000 1.165 229 K HN 0.118 nan 8.250 nan 0.000 0.445 230 E N 5.212 125.409 120.200 -0.005 0.000 2.216 230 E HA 0.282 4.665 4.350 0.056 0.000 0.260 230 E C -2.261 174.268 176.600 -0.118 0.000 0.880 230 E CA -1.921 54.488 56.400 0.014 0.000 0.765 230 E CB 1.932 31.719 29.700 0.146 0.000 1.174 230 E HN 0.572 nan 8.360 nan 0.000 0.417 231 P HA 0.110 nan 4.420 nan 0.000 0.276 231 P C 0.272 177.468 177.300 -0.174 0.000 1.261 231 P CA -0.423 62.570 63.100 -0.178 0.000 0.800 231 P CB 0.938 32.341 31.700 -0.495 0.000 1.066 232 F N 0.181 119.937 119.950 -0.323 0.000 2.163 232 F HA 0.096 4.659 4.527 0.060 0.000 0.297 232 F C 0.632 176.084 175.800 -0.580 0.000 1.094 232 F CA 0.836 58.536 58.000 -0.500 0.000 1.290 232 F CB -0.167 38.425 39.000 -0.679 0.000 1.017 232 F HN 0.035 nan 8.300 nan 0.000 0.483 233 F N 0.165 120.029 119.950 -0.144 0.000 2.332 233 F HA 0.211 4.770 4.527 0.053 0.000 0.368 233 F C -0.794 174.952 175.800 -0.091 0.000 1.110 233 F CA -0.886 57.037 58.000 -0.129 0.000 1.087 233 F CB 0.193 39.207 39.000 0.024 0.000 1.235 233 F HN -0.169 nan 8.300 nan 0.000 0.470 234 Y N 3.306 123.529 120.300 -0.128 0.000 2.958 234 Y HA 0.628 5.211 4.550 0.055 0.000 0.336 234 Y C 0.216 176.071 175.900 -0.075 0.000 1.160 234 Y CA -1.260 56.703 58.100 -0.227 0.000 1.292 234 Y CB 0.337 38.621 38.460 -0.294 0.000 1.306 234 Y HN 0.574 nan 8.280 nan 0.000 0.547 235 G N 2.083 110.827 108.800 -0.094 0.000 2.410 235 G HA2 0.214 4.208 3.960 0.056 0.000 0.330 235 G HA3 0.214 4.208 3.960 0.056 0.000 0.330 235 G C -0.085 174.686 174.900 -0.216 0.000 1.142 235 G CA -0.430 44.541 45.100 -0.215 0.000 0.902 235 G HN 0.816 nan 8.290 nan 0.000 0.491 236 H N -0.346 118.641 119.070 -0.139 0.000 2.306 236 H HA 0.056 4.646 4.556 0.056 0.000 0.307 236 H C 0.708 175.995 175.328 -0.068 0.000 1.061 236 H CA 1.120 57.095 56.048 -0.121 0.000 1.359 236 H CB 0.446 30.148 29.762 -0.100 0.000 1.407 236 H HN 0.630 nan 8.280 nan 0.000 0.517 237 D N -1.013 119.432 120.400 0.076 0.000 2.621 237 D HA 0.035 4.708 4.640 0.056 0.000 0.255 237 D C 0.570 176.874 176.300 0.007 0.000 1.122 237 D CA -0.701 53.305 54.000 0.010 0.000 1.096 237 D CB 0.285 41.071 40.800 -0.022 0.000 1.282 237 D HN -0.126 nan 8.370 nan 0.000 0.619 238 N N -0.683 118.008 118.700 -0.015 0.000 2.166 238 N HA -0.154 4.620 4.740 0.056 0.000 0.186 238 N C 1.427 177.017 175.510 0.133 0.000 1.019 238 N CA 1.125 54.191 53.050 0.027 0.000 0.856 238 N CB -0.573 37.920 38.487 0.011 0.000 0.993 238 N HN 0.446 nan 8.380 nan 0.000 0.426 239 H N 0.433 119.499 119.070 -0.006 0.000 2.321 239 H HA -0.066 4.523 4.556 0.055 0.000 0.300 239 H C 1.591 176.916 175.328 -0.005 0.000 1.087 239 H CA 1.209 57.256 56.048 -0.002 0.000 1.319 239 H CB -0.645 29.122 29.762 0.008 0.000 1.379 239 H HN 0.264 nan 8.280 nan 0.000 0.501 240 D N -0.286 120.192 120.400 0.129 0.000 2.178 240 D HA -0.136 4.538 4.640 0.056 0.000 0.201 240 D C 2.224 178.527 176.300 0.006 0.000 0.980 240 D CA 0.769 54.794 54.000 0.042 0.000 0.842 240 D CB 0.102 40.904 40.800 0.003 0.000 0.948 240 D HN 0.153 nan 8.370 nan 0.000 0.472 241 Q N -0.166 119.646 119.800 0.019 0.000 2.124 241 Q HA -0.102 4.272 4.340 0.056 0.000 0.202 241 Q C 1.931 177.920 176.000 -0.019 0.000 0.977 241 Q CA 1.006 56.819 55.803 0.017 0.000 0.850 241 Q CB -0.563 28.190 28.738 0.025 0.000 0.901 241 Q HN 0.382 nan 8.270 nan 0.000 0.429 242 L N -0.749 120.467 121.223 -0.011 0.000 2.056 242 L HA -0.089 4.285 4.340 0.056 0.000 0.207 242 L C 2.099 178.965 176.870 -0.006 0.000 1.078 242 L CA 1.413 56.239 54.840 -0.023 0.000 0.749 242 L CB -0.744 41.307 42.059 -0.014 0.000 0.901 242 L HN 0.140 nan 8.230 nan 0.000 0.433 243 V N -0.038 119.875 119.914 -0.002 0.000 2.287 243 V HA -0.312 3.841 4.120 0.056 0.000 0.248 243 V C 2.695 178.758 176.094 -0.050 0.000 1.053 243 V CA 1.836 64.126 62.300 -0.015 0.000 1.027 243 V CB -0.849 30.974 31.823 0.000 0.000 0.646 243 V HN 0.417 nan 8.190 nan 0.000 0.447 244 K N -0.267 120.123 120.400 -0.017 0.000 2.147 244 K HA -0.048 4.305 4.320 0.056 0.000 0.205 244 K C 1.990 178.662 176.600 0.120 0.000 1.049 244 K CA 1.450 57.762 56.287 0.041 0.000 0.936 244 K CB -0.486 32.070 32.500 0.094 0.000 0.722 244 K HN 0.455 nan 8.250 nan 0.000 0.446 245 I N 0.810 121.370 120.570 -0.016 0.000 2.286 245 I HA -0.199 4.004 4.170 0.056 0.000 0.245 245 I C 2.339 178.499 176.117 0.072 0.000 1.104 245 I CA 0.967 62.201 61.300 -0.110 0.000 1.397 245 I CB -0.289 37.538 38.000 -0.288 0.000 1.072 245 I HN 0.014 nan 8.210 nan 0.000 0.417 246 A N 0.437 123.310 122.820 0.089 0.000 2.015 246 A HA -0.174 4.180 4.320 0.056 0.000 0.219 246 A C 2.218 179.802 177.584 -0.001 0.000 1.163 246 A CA 1.353 53.477 52.037 0.145 0.000 0.646 246 A CB -0.372 18.701 19.000 0.123 0.000 0.806 246 A HN 0.313 nan 8.150 nan 0.000 0.448 247 K N -0.668 119.639 120.400 -0.155 0.000 2.296 247 K HA 0.053 4.407 4.320 0.056 0.000 0.200 247 K C 1.515 178.104 176.600 -0.019 0.000 1.048 247 K CA 0.981 57.116 56.287 -0.254 0.000 0.966 247 K CB 0.057 32.381 32.500 -0.294 0.000 0.754 247 K HN 0.367 nan 8.250 nan 0.000 0.466 248 V N 0.707 120.677 119.914 0.093 0.000 2.490 248 V HA -0.068 4.085 4.120 0.056 0.000 0.238 248 V C 1.890 177.995 176.094 0.019 0.000 1.056 248 V CA 0.919 63.303 62.300 0.140 0.000 1.075 248 V CB -0.159 31.865 31.823 0.336 0.000 0.746 248 V HN 0.191 nan 8.190 nan 0.000 0.479 249 L N 0.359 121.613 121.223 0.051 0.000 2.313 249 L HA 0.358 4.732 4.340 0.056 0.000 0.214 249 L C 1.111 178.061 176.870 0.134 0.000 1.119 249 L CA 0.933 55.772 54.840 -0.002 0.000 0.809 249 L CB -0.693 41.253 42.059 -0.189 0.000 0.933 249 L HN 0.604 nan 8.230 nan 0.000 0.449 250 G N -0.078 108.830 108.800 0.181 0.000 2.692 250 G HA2 -0.228 3.765 3.960 0.056 0.000 0.686 250 G HA3 -0.228 3.765 3.960 0.056 0.000 0.686 250 G C 0.506 175.557 174.900 0.251 0.000 1.243 250 G CA -0.167 45.050 45.100 0.194 0.000 0.782 250 G HN 0.167 nan 8.290 nan 0.000 0.625 251 T N -1.833 112.830 114.554 0.182 0.000 3.043 251 T HA 0.067 4.451 4.350 0.056 0.000 0.263 251 T C 1.526 176.252 174.700 0.044 0.000 1.094 251 T CA 1.784 63.949 62.100 0.110 0.000 1.127 251 T CB 0.038 68.971 68.868 0.107 0.000 0.905 251 T HN 0.458 nan 8.240 nan 0.000 0.490 252 D N 2.194 122.635 120.400 0.068 0.000 2.084 252 D HA -0.025 4.649 4.640 0.056 0.000 0.194 252 D C 2.453 178.781 176.300 0.046 0.000 0.990 252 D CA 1.620 55.648 54.000 0.047 0.000 0.826 252 D CB -0.936 39.897 40.800 0.055 0.000 0.971 252 D HN 0.547 nan 8.370 nan 0.000 0.453 253 G N 0.658 109.526 108.800 0.113 0.000 2.448 253 G HA2 -0.207 3.787 3.960 0.056 0.000 0.219 253 G HA3 -0.207 3.787 3.960 0.056 0.000 0.219 253 G C 1.593 176.428 174.900 -0.109 0.000 1.127 253 G CA 0.490 45.688 45.100 0.162 0.000 0.766 253 G HN 0.221 nan 8.290 nan 0.000 0.552 254 L N 0.916 121.873 121.223 -0.443 0.000 2.056 254 L HA 0.088 4.462 4.340 0.056 0.000 0.207 254 L C 2.253 178.988 176.870 -0.225 0.000 1.078 254 L CA 1.888 56.261 54.840 -0.779 0.000 0.749 254 L CB -0.873 40.821 42.059 -0.609 0.000 0.901 254 L HN 0.275 nan 8.230 nan 0.000 0.433 255 N N -1.015 117.617 118.700 -0.113 0.000 2.188 255 N HA -0.176 4.597 4.740 0.056 0.000 0.184 255 N C 1.918 177.414 175.510 -0.024 0.000 1.018 255 N CA 1.332 54.350 53.050 -0.052 0.000 0.858 255 N CB -0.196 38.272 38.487 -0.031 0.000 0.989 255 N HN 0.419 nan 8.380 nan 0.000 0.426 256 V N 0.220 120.137 119.914 0.006 0.000 2.515 256 V HA -0.207 3.946 4.120 0.056 0.000 0.250 256 V C 1.888 178.020 176.094 0.064 0.000 1.058 256 V CA 1.280 63.597 62.300 0.029 0.000 1.064 256 V CB -0.728 31.123 31.823 0.048 0.000 0.675 256 V HN 0.331 nan 8.190 nan 0.000 0.461 257 Y N 0.990 121.269 120.300 -0.035 0.000 2.163 257 Y HA -0.049 4.535 4.550 0.056 0.000 0.288 257 Y C 2.053 178.008 175.900 0.091 0.000 1.136 257 Y CA 2.186 60.316 58.100 0.049 0.000 1.147 257 Y CB -0.417 38.052 38.460 0.016 0.000 0.987 257 Y HN 0.284 nan 8.280 nan 0.000 0.509 258 L N 0.493 121.609 121.223 -0.179 0.000 2.131 258 L HA -0.240 4.133 4.340 0.056 0.000 0.210 258 L C 2.223 179.007 176.870 -0.143 0.000 1.092 258 L CA 1.275 55.978 54.840 -0.228 0.000 0.759 258 L CB -0.660 41.328 42.059 -0.118 0.000 0.903 258 L HN 0.304 nan 8.230 nan 0.000 0.435 259 N N 0.318 118.958 118.700 -0.100 0.000 2.106 259 N HA -0.192 4.581 4.740 0.056 0.000 0.188 259 N C 1.807 177.243 175.510 -0.123 0.000 1.029 259 N CA 1.126 54.124 53.050 -0.086 0.000 0.848 259 N CB -0.119 38.332 38.487 -0.060 0.000 1.007 259 N HN 0.319 nan 8.380 nan 0.000 0.423 260 K N 0.249 120.545 120.400 -0.173 0.000 2.044 260 K HA -0.161 4.192 4.320 0.056 0.000 0.210 260 K C 0.882 177.213 176.600 -0.448 0.000 1.049 260 K CA 1.476 57.565 56.287 -0.330 0.000 0.927 260 K CB -0.110 32.131 32.500 -0.432 0.000 0.713 260 K HN 0.205 nan 8.250 nan 0.000 0.443 261 Y N -0.045 120.162 120.300 -0.155 0.000 2.468 261 Y HA 0.291 4.873 4.550 0.053 0.000 0.268 261 Y C -0.189 175.644 175.900 -0.111 0.000 1.177 261 Y CA -0.187 57.839 58.100 -0.124 0.000 1.265 261 Y CB 0.475 38.840 38.460 -0.159 0.000 1.103 261 Y HN 0.004 nan 8.280 nan 0.000 0.522 262 R N 0.425 120.909 120.500 -0.025 0.000 3.267 262 R HA -0.186 4.187 4.340 0.056 0.000 0.254 262 R C -1.372 174.914 176.300 -0.025 0.000 0.993 262 R CA 0.267 56.349 56.100 -0.029 0.000 0.670 262 R CB -2.289 28.001 30.300 -0.017 0.000 1.125 262 R HN 0.221 nan 8.270 nan 0.000 0.434 263 I N 0.364 120.904 120.570 -0.051 0.000 2.412 263 I HA 0.212 4.415 4.170 0.056 0.000 0.296 263 I C 0.484 176.570 176.117 -0.052 0.000 0.987 263 I CA -0.199 61.069 61.300 -0.053 0.000 1.180 263 I CB 1.639 39.589 38.000 -0.084 0.000 1.340 263 I HN 0.062 nan 8.210 nan 0.000 0.455 264 E N 5.108 125.286 120.200 -0.037 0.000 2.133 264 E HA 0.371 4.754 4.350 0.056 0.000 0.274 264 E C -1.109 175.471 176.600 -0.033 0.000 0.930 264 E CA -1.049 55.331 56.400 -0.034 0.000 0.770 264 E CB 1.634 31.319 29.700 -0.026 0.000 1.104 264 E HN 0.267 nan 8.360 nan 0.000 0.403 265 L N 3.581 124.780 121.223 -0.040 0.000 2.453 265 L HA 0.005 4.379 4.340 0.056 0.000 0.272 265 L C 0.115 176.959 176.870 -0.044 0.000 1.182 265 L CA 0.330 55.142 54.840 -0.048 0.000 0.858 265 L CB 0.052 42.075 42.059 -0.059 0.000 1.120 265 L HN 0.455 nan 8.230 nan 0.000 0.474 266 D N 5.782 126.154 120.400 -0.047 0.000 2.525 266 D HA -0.022 4.651 4.640 0.056 0.000 0.235 266 D C -1.417 174.853 176.300 -0.049 0.000 1.137 266 D CA -0.924 53.055 54.000 -0.034 0.000 0.868 266 D CB 0.448 41.238 40.800 -0.018 0.000 1.180 266 D HN 0.360 nan 8.370 nan 0.000 0.465 267 P HA -0.190 nan 4.420 nan 0.000 0.216 267 P C 1.454 178.737 177.300 -0.028 0.000 1.150 267 P CA 1.387 64.473 63.100 -0.024 0.000 0.837 267 P CB 0.181 31.875 31.700 -0.010 0.000 0.786 268 Q N -0.621 119.167 119.800 -0.019 0.000 2.079 268 Q HA -0.139 4.234 4.340 0.056 0.000 0.200 268 Q C 2.138 178.096 176.000 -0.071 0.000 0.974 268 Q CA 1.223 57.020 55.803 -0.009 0.000 0.840 268 Q CB -1.614 27.154 28.738 0.050 0.000 0.898 268 Q HN 0.245 nan 8.270 nan 0.000 0.430 269 L N 1.663 122.768 121.223 -0.198 0.000 2.027 269 L HA -0.125 4.249 4.340 0.056 0.000 0.206 269 L C 2.482 179.256 176.870 -0.161 0.000 1.074 269 L CA 2.308 56.936 54.840 -0.353 0.000 0.745 269 L CB -0.776 40.950 42.059 -0.556 0.000 0.898 269 L HN 0.345 nan 8.230 nan 0.000 0.433 270 E N -0.431 119.705 120.200 -0.105 0.000 2.070 270 E HA -0.276 4.107 4.350 0.056 0.000 0.197 270 E C 2.069 178.650 176.600 -0.033 0.000 1.004 270 E CA 1.491 57.856 56.400 -0.057 0.000 0.805 270 E CB -0.242 29.431 29.700 -0.045 0.000 0.744 270 E HN 0.607 nan 8.360 nan 0.000 0.451 271 A N 0.925 123.728 122.820 -0.029 0.000 1.883 271 A HA -0.167 4.186 4.320 0.056 0.000 0.217 271 A C 2.249 179.836 177.584 0.005 0.000 1.186 271 A CA 1.449 53.480 52.037 -0.010 0.000 0.624 271 A CB -0.762 18.235 19.000 -0.004 0.000 0.822 271 A HN 0.351 nan 8.150 nan 0.000 0.444 272 L N -0.626 120.597 121.223 0.000 0.000 2.083 272 L HA -0.162 4.212 4.340 0.056 0.000 0.209 272 L C 2.530 179.432 176.870 0.053 0.000 1.083 272 L CA 0.948 55.804 54.840 0.027 0.000 0.752 272 L CB -0.477 41.595 42.059 0.022 0.000 0.899 272 L HN 0.259 nan 8.230 nan 0.000 0.433 273 V N -0.514 119.420 119.914 0.034 0.000 2.270 273 V HA -0.075 4.079 4.120 0.056 0.000 0.245 273 V C 1.662 177.859 176.094 0.172 0.000 1.043 273 V CA 1.465 63.816 62.300 0.084 0.000 1.014 273 V CB -1.118 30.728 31.823 0.039 0.000 0.645 273 V HN 0.706 nan 8.190 nan 0.000 0.447 274 G N 0.241 109.085 108.800 0.074 0.000 2.528 274 G HA2 -0.318 3.676 3.960 0.056 0.000 0.262 274 G HA3 -0.318 3.676 3.960 0.056 0.000 0.262 274 G C -0.070 174.806 174.900 -0.041 0.000 1.200 274 G CA 0.532 45.632 45.100 0.000 0.000 0.951 274 G HN 0.796 nan 8.290 nan 0.000 0.566 275 R N 0.366 120.721 120.500 -0.241 0.000 2.502 275 R HA 0.693 5.067 4.340 0.056 0.000 0.300 275 R C -0.684 175.331 176.300 -0.474 0.000 0.984 275 R CA -0.576 55.396 56.100 -0.214 0.000 0.882 275 R CB 0.791 31.006 30.300 -0.142 0.000 1.180 275 R HN 0.822 nan 8.270 nan 0.000 0.444 276 H N 1.275 120.355 119.070 0.018 0.000 2.961 276 H HA 0.441 5.031 4.556 0.056 0.000 0.371 276 H C -0.730 174.611 175.328 0.022 0.000 1.190 276 H CA -0.934 55.126 56.048 0.020 0.000 1.138 276 H CB 2.487 32.269 29.762 0.034 0.000 1.816 276 H HN 0.574 nan 8.280 nan 0.000 0.551 277 S N 0.610 116.392 115.700 0.136 0.000 2.654 277 S HA 0.279 4.782 4.470 0.056 0.000 0.283 277 S C 0.417 175.054 174.600 0.061 0.000 1.180 277 S CA -0.786 57.457 58.200 0.072 0.000 1.021 277 S CB 1.585 64.803 63.200 0.031 0.000 1.018 277 S HN 0.393 nan 8.310 nan 0.000 0.532 278 R N 1.535 122.052 120.500 0.027 0.000 2.537 278 R HA 0.109 4.483 4.340 0.056 0.000 0.280 278 R C -0.267 175.989 176.300 -0.073 0.000 1.058 278 R CA 0.130 56.217 56.100 -0.022 0.000 1.057 278 R CB 0.323 30.601 30.300 -0.036 0.000 0.973 278 R HN 0.450 nan 8.270 nan 0.000 0.438 279 K N 6.576 126.906 120.400 -0.117 0.000 2.292 279 K HA 0.299 4.652 4.320 0.056 0.000 0.270 279 K C -2.326 174.132 176.600 -0.236 0.000 1.062 279 K CA -2.074 54.115 56.287 -0.163 0.000 0.916 279 K CB 1.226 33.624 32.500 -0.169 0.000 1.166 279 K HN 0.364 nan 8.250 nan 0.000 0.458 280 P HA -0.113 nan 4.420 nan 0.000 0.264 280 P C -0.204 177.064 177.300 -0.053 0.000 1.179 280 P CA 0.190 63.185 63.100 -0.176 0.000 0.763 280 P CB 0.339 31.999 31.700 -0.066 0.000 0.806 281 W N 1.868 123.295 121.300 0.212 0.000 2.350 281 W HA -0.132 4.564 4.660 0.060 0.000 0.289 281 W C 1.941 178.641 176.519 0.302 0.000 1.215 281 W CA -0.079 57.468 57.345 0.337 0.000 1.236 281 W CB -0.691 28.954 29.460 0.309 0.000 1.130 281 W HN 0.312 nan 8.180 nan 0.000 0.541 282 L N 1.036 122.488 121.223 0.382 0.000 2.275 282 L HA -0.120 4.253 4.340 0.056 0.000 0.215 282 L C 1.956 178.893 176.870 0.113 0.000 1.119 282 L CA 1.692 56.689 54.840 0.261 0.000 0.790 282 L CB -0.504 41.660 42.059 0.175 0.000 0.919 282 L HN -0.105 nan 8.230 nan 0.000 0.443 283 K N -1.616 118.765 120.400 -0.033 0.000 2.442 283 K HA -0.081 4.273 4.320 0.056 0.000 0.198 283 K C 1.344 177.709 176.600 -0.393 0.000 1.042 283 K CA 0.920 57.064 56.287 -0.238 0.000 0.958 283 K CB -0.087 32.189 32.500 -0.372 0.000 0.766 283 K HN 0.234 nan 8.250 nan 0.000 0.474 284 F N 0.386 120.211 119.950 -0.207 0.000 2.776 284 F HA 0.160 4.721 4.527 0.057 0.000 0.300 284 F C 1.035 176.731 175.800 -0.173 0.000 1.116 284 F CA -0.231 57.530 58.000 -0.399 0.000 1.375 284 F CB 0.001 38.366 39.000 -1.058 0.000 1.109 284 F HN -0.032 nan 8.300 nan 0.000 0.585 285 M N 2.271 121.984 119.600 0.188 0.000 2.228 285 M HA 0.161 4.674 4.480 0.056 0.000 0.351 285 M C -0.513 175.874 176.300 0.144 0.000 1.233 285 M CA 0.117 55.577 55.300 0.268 0.000 1.129 285 M CB 0.281 33.031 32.600 0.249 0.000 1.604 285 M HN 0.256 nan 8.290 nan 0.000 0.457 286 N N 3.545 122.336 118.700 0.151 0.000 2.972 286 N HA 0.547 5.320 4.740 0.056 0.000 0.262 286 N C -0.289 175.284 175.510 0.105 0.000 1.478 286 N CA -0.338 52.772 53.050 0.100 0.000 0.841 286 N CB 0.702 39.236 38.487 0.078 0.000 1.512 286 N HN 0.519 nan 8.380 nan 0.000 0.548 287 A N -0.751 122.116 122.820 0.080 0.000 2.070 287 A HA -0.091 4.262 4.320 0.056 0.000 0.220 287 A C 0.757 178.400 177.584 0.098 0.000 1.159 287 A CA 1.695 53.778 52.037 0.077 0.000 0.656 287 A CB -1.030 17.999 19.000 0.048 0.000 0.800 287 A HN 0.758 nan 8.150 nan 0.000 0.453 288 D N -0.134 120.330 120.400 0.106 0.000 2.234 288 D HA -0.088 4.585 4.640 0.056 0.000 0.205 288 D C 1.340 177.773 176.300 0.221 0.000 0.962 288 D CA 1.346 55.422 54.000 0.127 0.000 0.855 288 D CB -0.074 40.785 40.800 0.098 0.000 0.951 288 D HN 0.735 nan 8.370 nan 0.000 0.500 289 N N -0.577 118.239 118.700 0.194 0.000 2.159 289 N HA -0.039 4.735 4.740 0.056 0.000 0.217 289 N C 1.139 176.680 175.510 0.052 0.000 1.223 289 N CA -0.049 53.069 53.050 0.113 0.000 0.896 289 N CB -0.312 38.239 38.487 0.107 0.000 1.064 289 N HN 0.032 nan 8.380 nan 0.000 0.518 290 Q N 0.893 120.784 119.800 0.152 0.000 2.152 290 Q HA -0.275 4.099 4.340 0.056 0.000 0.206 290 Q C 1.288 177.340 176.000 0.088 0.000 0.985 290 Q CA 2.177 58.049 55.803 0.115 0.000 0.863 290 Q CB -0.395 28.417 28.738 0.124 0.000 0.904 290 Q HN 0.885 nan 8.270 nan 0.000 0.422 291 H N -1.933 117.146 119.070 0.015 0.000 2.561 291 H HA 0.003 4.593 4.556 0.057 0.000 0.278 291 H C 1.331 176.654 175.328 -0.008 0.000 1.014 291 H CA 0.941 56.993 56.048 0.007 0.000 1.211 291 H CB 0.037 29.804 29.762 0.009 0.000 1.365 291 H HN 0.266 nan 8.280 nan 0.000 0.594 292 L N 0.089 121.049 121.223 -0.438 0.000 2.642 292 L HA 0.233 4.606 4.340 0.056 0.000 0.233 292 L C -0.020 176.688 176.870 -0.269 0.000 1.077 292 L CA -0.256 54.341 54.840 -0.405 0.000 0.879 292 L CB 0.941 42.671 42.059 -0.549 0.000 1.151 292 L HN 0.077 nan 8.230 nan 0.000 0.495 293 V N 1.495 121.282 119.914 -0.211 0.000 2.389 293 V HA 0.277 4.430 4.120 0.056 0.000 0.264 293 V C 0.157 176.218 176.094 -0.054 0.000 1.049 293 V CA -0.262 61.931 62.300 -0.178 0.000 0.932 293 V CB 0.678 32.456 31.823 -0.075 0.000 1.011 293 V HN 0.301 nan 8.190 nan 0.000 0.475 294 S N 4.930 120.607 115.700 -0.037 0.000 2.599 294 S HA 0.604 5.107 4.470 0.056 0.000 0.294 294 S C -2.258 172.366 174.600 0.040 0.000 1.094 294 S CA -1.694 56.523 58.200 0.027 0.000 0.931 294 S CB 2.082 65.316 63.200 0.058 0.000 1.093 294 S HN 0.369 nan 8.310 nan 0.000 0.488 295 P HA -0.105 nan 4.420 nan 0.000 0.217 295 P C 1.182 178.538 177.300 0.093 0.000 1.148 295 P CA 1.126 64.274 63.100 0.080 0.000 0.828 295 P CB 0.131 31.879 31.700 0.079 0.000 0.783 296 E N -0.590 119.681 120.200 0.118 0.000 2.072 296 E HA -0.091 4.293 4.350 0.056 0.000 0.190 296 E C 2.079 178.713 176.600 0.057 0.000 0.982 296 E CA 1.251 57.764 56.400 0.189 0.000 0.803 296 E CB -0.720 29.130 29.700 0.249 0.000 0.755 296 E HN 0.165 nan 8.360 nan 0.000 0.453 297 A N 1.383 124.192 122.820 -0.018 0.000 1.877 297 A HA -0.153 4.200 4.320 0.056 0.000 0.216 297 A C 2.298 179.764 177.584 -0.198 0.000 1.186 297 A CA 1.127 52.994 52.037 -0.283 0.000 0.620 297 A CB -0.648 18.252 19.000 -0.167 0.000 0.822 297 A HN 0.150 nan 8.150 nan 0.000 0.443 298 I N -0.528 119.960 120.570 -0.138 0.000 2.315 298 I HA -0.219 3.985 4.170 0.056 0.000 0.248 298 I C 2.246 178.300 176.117 -0.105 0.000 1.117 298 I CA 1.776 62.994 61.300 -0.137 0.000 1.404 298 I CB -0.305 37.729 38.000 0.057 0.000 1.071 298 I HN 0.405 nan 8.210 nan 0.000 0.419 299 D N 0.613 121.015 120.400 0.004 0.000 2.117 299 D HA -0.266 4.408 4.640 0.056 0.000 0.197 299 D C 2.037 178.321 176.300 -0.027 0.000 0.987 299 D CA 1.277 55.326 54.000 0.082 0.000 0.829 299 D CB -0.065 40.871 40.800 0.226 0.000 0.961 299 D HN 0.235 nan 8.370 nan 0.000 0.460 300 F N 0.627 120.296 119.950 -0.468 0.000 2.075 300 F HA -0.078 4.476 4.527 0.045 0.000 0.297 300 F C 1.956 177.431 175.800 -0.542 0.000 1.113 300 F CA 1.003 58.523 58.000 -0.800 0.000 1.218 300 F CB -0.906 37.337 39.000 -1.261 0.000 0.984 300 F HN 0.087 nan 8.300 nan 0.000 0.472 301 L N 1.010 121.846 121.223 -0.645 0.000 2.013 301 L HA -0.238 4.136 4.340 0.056 0.000 0.212 301 L C 2.005 178.456 176.870 -0.698 0.000 1.073 301 L CA 2.552 56.949 54.840 -0.738 0.000 0.753 301 L CB -1.427 40.173 42.059 -0.764 0.000 0.890 301 L HN 0.303 nan 8.230 nan 0.000 0.432 302 D N -0.651 119.458 120.400 -0.485 0.000 2.149 302 D HA -0.228 4.445 4.640 0.056 0.000 0.198 302 D C 1.964 178.260 176.300 -0.007 0.000 0.990 302 D CA 1.503 55.482 54.000 -0.035 0.000 0.839 302 D CB -0.007 40.929 40.800 0.226 0.000 0.948 302 D HN 0.396 nan 8.370 nan 0.000 0.460 303 K N -0.786 119.543 120.400 -0.117 0.000 2.486 303 K HA 0.091 4.445 4.320 0.056 0.000 0.194 303 K C 1.688 178.204 176.600 -0.141 0.000 1.033 303 K CA 0.190 56.437 56.287 -0.067 0.000 1.004 303 K CB 0.375 32.867 32.500 -0.014 0.000 0.798 303 K HN 0.260 nan 8.250 nan 0.000 0.495 304 L N 0.043 121.084 121.223 -0.304 0.000 2.269 304 L HA 0.080 4.454 4.340 0.056 0.000 0.200 304 L C 0.818 177.584 176.870 -0.173 0.000 1.069 304 L CA 0.237 54.892 54.840 -0.308 0.000 0.804 304 L CB 0.066 41.781 42.059 -0.573 0.000 0.987 304 L HN 0.053 nan 8.230 nan 0.000 0.468 305 L N 2.695 123.778 121.223 -0.233 0.000 2.384 305 L HA 0.185 4.559 4.340 0.056 0.000 0.258 305 L C -0.340 176.645 176.870 0.191 0.000 1.266 305 L CA 0.021 54.758 54.840 -0.172 0.000 1.162 305 L CB -0.467 41.438 42.059 -0.257 0.000 1.375 305 L HN 0.180 nan 8.230 nan 0.000 0.420 306 R N 0.995 121.666 120.500 0.285 0.000 2.534 306 R HA 0.205 4.579 4.340 0.056 0.000 0.301 306 R C 0.193 176.597 176.300 0.174 0.000 0.961 306 R CA -0.791 55.434 56.100 0.208 0.000 0.871 306 R CB 1.525 31.920 30.300 0.159 0.000 1.170 306 R HN 0.197 nan 8.270 nan 0.000 0.446 307 Y N 0.523 120.832 120.300 0.014 0.000 2.069 307 Y HA -0.255 4.329 4.550 0.056 0.000 0.278 307 Y C 1.231 176.750 175.900 -0.635 0.000 1.175 307 Y CA 1.671 59.503 58.100 -0.448 0.000 1.134 307 Y CB -0.081 38.086 38.460 -0.488 0.000 0.965 307 Y HN 0.473 nan 8.280 nan 0.000 0.498 308 D N 0.228 120.602 120.400 -0.044 0.000 2.346 308 D HA -0.059 4.615 4.640 0.056 0.000 0.260 308 D C 1.297 177.666 176.300 0.115 0.000 1.252 308 D CA 0.071 54.175 54.000 0.173 0.000 0.895 308 D CB 0.188 41.165 40.800 0.296 0.000 1.097 308 D HN 0.469 nan 8.370 nan 0.000 0.489 309 H N 2.898 122.035 119.070 0.111 0.000 2.421 309 H HA -0.127 4.462 4.556 0.055 0.000 0.298 309 H C 1.016 176.415 175.328 0.118 0.000 1.087 309 H CA 0.906 57.002 56.048 0.081 0.000 1.330 309 H CB -0.028 29.752 29.762 0.029 0.000 1.388 309 H HN 0.522 nan 8.280 nan 0.000 0.526 310 Q N 0.568 120.225 119.800 -0.238 0.000 2.291 310 Q HA -0.070 4.304 4.340 0.056 0.000 0.205 310 Q C 1.766 177.782 176.000 0.028 0.000 0.970 310 Q CA 0.950 56.713 55.803 -0.068 0.000 0.876 310 Q CB 0.187 28.892 28.738 -0.054 0.000 0.935 310 Q HN 0.666 nan 8.270 nan 0.000 0.455 311 E N 0.043 120.277 120.200 0.057 0.000 2.299 311 E HA -0.004 4.379 4.350 0.056 0.000 0.193 311 E C -0.038 176.608 176.600 0.078 0.000 0.998 311 E CA -0.106 56.340 56.400 0.077 0.000 0.851 311 E CB 0.369 30.129 29.700 0.100 0.000 0.795 311 E HN 0.196 nan 8.360 nan 0.000 0.492 312 R N 1.094 121.646 120.500 0.087 0.000 2.679 312 R HA 0.115 4.488 4.340 0.056 0.000 0.268 312 R C 0.068 176.404 176.300 0.060 0.000 1.044 312 R CA -0.168 55.977 56.100 0.076 0.000 1.105 312 R CB 0.449 30.813 30.300 0.107 0.000 0.989 312 R HN 0.050 nan 8.270 nan 0.000 0.447 313 L N 2.242 123.489 121.223 0.039 0.000 2.490 313 L HA 0.007 4.380 4.340 0.056 0.000 0.274 313 L C 1.227 178.138 176.870 0.067 0.000 1.201 313 L CA 0.053 54.929 54.840 0.060 0.000 0.869 313 L CB 0.178 42.282 42.059 0.075 0.000 1.123 313 L HN 0.775 nan 8.230 nan 0.000 0.484 314 T N -0.303 114.293 114.554 0.070 0.000 2.766 314 T HA 0.289 4.673 4.350 0.056 0.000 0.295 314 T C 1.167 175.923 174.700 0.093 0.000 1.024 314 T CA -0.223 61.924 62.100 0.078 0.000 1.018 314 T CB 1.373 70.260 68.868 0.032 0.000 1.002 314 T HN 0.649 nan 8.240 nan 0.000 0.532 315 A N 0.591 123.483 122.820 0.119 0.000 1.969 315 A HA 0.053 4.407 4.320 0.056 0.000 0.218 315 A C 2.153 179.743 177.584 0.010 0.000 1.169 315 A CA 1.240 53.313 52.037 0.060 0.000 0.635 315 A CB -0.944 18.082 19.000 0.043 0.000 0.810 315 A HN 0.796 nan 8.150 nan 0.000 0.445 316 L N -0.105 121.141 121.223 0.037 0.000 2.056 316 L HA -0.107 4.266 4.340 0.056 0.000 0.207 316 L C 2.248 179.136 176.870 0.031 0.000 1.078 316 L CA 2.112 56.963 54.840 0.017 0.000 0.749 316 L CB -0.440 41.638 42.059 0.033 0.000 0.901 316 L HN 0.490 nan 8.230 nan 0.000 0.433 317 E N -0.598 119.635 120.200 0.055 0.000 2.077 317 E HA -0.231 4.152 4.350 0.056 0.000 0.193 317 E C 2.178 178.872 176.600 0.156 0.000 0.989 317 E CA 1.104 57.560 56.400 0.093 0.000 0.800 317 E CB -0.297 29.460 29.700 0.094 0.000 0.746 317 E HN 0.635 nan 8.360 nan 0.000 0.452 318 A N 1.043 123.965 122.820 0.170 0.000 1.908 318 A HA -0.200 4.154 4.320 0.056 0.000 0.218 318 A C 2.133 179.808 177.584 0.151 0.000 1.181 318 A CA 1.426 53.640 52.037 0.295 0.000 0.627 318 A CB -0.473 18.718 19.000 0.319 0.000 0.818 318 A HN 0.161 nan 8.150 nan 0.000 0.445 319 M N -0.143 119.440 119.600 -0.028 0.000 2.279 319 M HA -0.111 4.403 4.480 0.056 0.000 0.264 319 M C 2.048 178.473 176.300 0.208 0.000 1.062 319 M CA 1.771 57.018 55.300 -0.088 0.000 1.099 319 M CB -0.372 32.086 32.600 -0.236 0.000 1.394 319 M HN 0.681 nan 8.290 nan 0.000 0.426 320 T N -3.671 110.990 114.554 0.178 0.000 3.081 320 T HA -0.003 4.380 4.350 0.056 0.000 0.250 320 T C 0.705 175.514 174.700 0.182 0.000 1.100 320 T CA -0.203 61.995 62.100 0.164 0.000 1.038 320 T CB -0.405 68.522 68.868 0.098 0.000 0.962 320 T HN 0.303 nan 8.240 nan 0.000 0.516 321 H N 2.910 122.083 119.070 0.172 0.000 3.001 321 H HA 0.086 4.667 4.556 0.041 0.000 0.334 321 H C -1.803 173.569 175.328 0.074 0.000 1.034 321 H CA -1.180 54.943 56.048 0.124 0.000 1.420 321 H CB 1.437 31.263 29.762 0.106 0.000 1.405 321 H HN 0.029 nan 8.280 nan 0.000 0.593 322 P HA -0.173 nan 4.420 nan 0.000 0.223 322 P C 1.101 178.416 177.300 0.026 0.000 1.144 322 P CA 0.952 64.024 63.100 -0.047 0.000 0.783 322 P CB -0.244 31.381 31.700 -0.124 0.000 0.771 323 Y N -0.198 120.105 120.300 0.005 0.000 2.151 323 Y HA -0.202 4.374 4.550 0.044 0.000 0.284 323 Y C 1.425 176.996 175.900 -0.547 0.000 1.166 323 Y CA 1.663 59.544 58.100 -0.365 0.000 1.163 323 Y CB -0.830 37.159 38.460 -0.785 0.000 0.974 323 Y HN -0.114 nan 8.280 nan 0.000 0.511 324 F N 0.134 119.971 119.950 -0.189 0.000 2.732 324 F HA 0.085 4.637 4.527 0.042 0.000 0.303 324 F C 2.262 177.878 175.800 -0.306 0.000 1.110 324 F CA 0.237 58.036 58.000 -0.336 0.000 1.355 324 F CB -0.593 38.250 39.000 -0.261 0.000 1.081 324 F HN 0.128 nan 8.300 nan 0.000 0.565 325 Q N 1.264 121.013 119.800 -0.085 0.000 2.062 325 Q HA -0.316 4.057 4.340 0.056 0.000 0.209 325 Q C 2.096 178.047 176.000 -0.082 0.000 0.996 325 Q CA 2.198 57.959 55.803 -0.070 0.000 0.859 325 Q CB -0.307 28.395 28.738 -0.060 0.000 0.920 325 Q HN 0.546 nan 8.270 nan 0.000 0.415 326 Q N -0.486 119.270 119.800 -0.073 0.000 2.167 326 Q HA -0.105 4.269 4.340 0.056 0.000 0.202 326 Q C 2.139 178.157 176.000 0.030 0.000 0.970 326 Q CA 1.375 57.173 55.803 -0.009 0.000 0.855 326 Q CB 0.216 28.980 28.738 0.044 0.000 0.911 326 Q HN 0.346 nan 8.270 nan 0.000 0.438 327 V N 0.758 120.641 119.914 -0.051 0.000 2.358 327 V HA -0.256 3.897 4.120 0.056 0.000 0.246 327 V C 2.309 178.240 176.094 -0.271 0.000 1.047 327 V CA 1.884 64.092 62.300 -0.154 0.000 1.035 327 V CB -0.559 31.028 31.823 -0.393 0.000 0.658 327 V HN 0.336 nan 8.190 nan 0.000 0.452 328 R N 0.366 120.650 120.500 -0.360 0.000 2.073 328 R HA -0.137 4.236 4.340 0.056 0.000 0.234 328 R C 2.465 178.711 176.300 -0.090 0.000 1.134 328 R CA 1.596 57.556 56.100 -0.233 0.000 0.952 328 R CB -0.706 29.506 30.300 -0.146 0.000 0.850 328 R HN 0.523 nan 8.270 nan 0.000 0.433 329 A N 1.098 123.877 122.820 -0.068 0.000 1.972 329 A HA -0.092 4.262 4.320 0.056 0.000 0.219 329 A C 2.300 179.868 177.584 -0.026 0.000 1.169 329 A CA 1.690 53.705 52.037 -0.038 0.000 0.635 329 A CB -0.449 18.528 19.000 -0.038 0.000 0.810 329 A HN 0.422 nan 8.150 nan 0.000 0.446 330 A N -0.767 122.043 122.820 -0.017 0.000 1.970 330 A HA 0.048 4.401 4.320 0.056 0.000 0.216 330 A C 1.399 178.991 177.584 0.013 0.000 1.170 330 A CA 0.726 52.763 52.037 -0.000 0.000 0.645 330 A CB -0.231 18.789 19.000 0.034 0.000 0.816 330 A HN 0.593 nan 8.150 nan 0.000 0.447 331 E N 0.000 120.207 120.200 0.011 0.000 2.725 331 E HA 0.000 4.383 4.350 0.056 0.000 0.291 331 E CA 0.000 56.420 56.400 0.034 0.000 0.976 331 E CB 0.000 29.722 29.700 0.037 0.000 0.812 331 E HN 0.000 nan 8.360 nan 0.000 0.440