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 3lqs_1_A DATA FIRST_RESID 1 DATA SEQUENCE GYTLWNDQIV KDEEVKIDKE DRGYQFGDGV YEVVKVYNGE MFTVNEHIDR DATA SEQUENCE LYASAEKIRI TIPYTKDKFH QLLHELVEKN ELNTGHIYFQ VTRGTSPRAH DATA SEQUENCE QFPENTVKPV IIGYTKENPR PLENLEKGVK ATFVEDIRWL RCDIKSLNLL DATA SEQUENCE GAVLAKQEAH EKGCYEAILH RNNTVTEGSS SNVFGIKDGI LYTHPANNMI DATA SEQUENCE LKGITRDVVI ACANEINMPV KEIPFTTHEA LKMDELFVTS TTSEITPVIE DATA SEQUENCE IDGKLIRDGK VGEWTRKLQK QFETKIPKPL 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 1 G C 0.000 174.697 174.900 -0.338 0.000 0.946 1 G CA 0.000 45.029 45.100 -0.118 0.000 0.502 2 Y N -0.484 119.839 120.300 0.038 0.000 2.485 2 Y HA 0.723 5.272 4.550 -0.001 0.000 0.345 2 Y C 0.496 176.443 175.900 0.077 0.000 0.998 2 Y CA -0.504 57.626 58.100 0.049 0.000 1.059 2 Y CB 2.922 41.411 38.460 0.049 0.000 1.234 2 Y HN 0.471 nan 8.280 nan 0.000 0.461 3 T N 3.615 118.301 114.554 0.220 0.000 2.841 3 T HA 0.345 4.694 4.350 -0.001 0.000 0.283 3 T C -1.228 173.607 174.700 0.226 0.000 1.000 3 T CA -0.649 61.570 62.100 0.199 0.000 0.977 3 T CB 1.194 70.111 68.868 0.082 0.000 0.979 3 T HN 0.405 nan 8.240 nan 0.000 0.446 4 L N 3.681 125.036 121.223 0.220 0.000 2.360 4 L HA 0.525 4.864 4.340 -0.001 0.000 0.276 4 L C -1.349 175.694 176.870 0.288 0.000 1.121 4 L CA -0.129 54.827 54.840 0.193 0.000 0.845 4 L CB 0.100 42.227 42.059 0.114 0.000 1.143 4 L HN 0.719 nan 8.230 nan 0.000 0.452 5 W N 7.955 129.289 121.300 0.056 0.000 2.543 5 W HA 0.352 5.011 4.660 -0.001 0.000 0.318 5 W C 0.176 176.726 176.519 0.051 0.000 1.002 5 W CA -0.710 56.673 57.345 0.063 0.000 1.302 5 W CB 0.361 29.853 29.460 0.053 0.000 1.299 5 W HN 0.802 nan 8.180 nan 0.000 0.424 6 N N 2.171 121.053 118.700 0.304 0.000 1.629 6 N HA -0.331 4.408 4.740 -0.001 0.000 0.153 6 N C 0.558 176.124 175.510 0.094 0.000 0.652 6 N CA 2.550 55.711 53.050 0.185 0.000 1.156 6 N CB -1.122 37.382 38.487 0.028 0.000 1.324 6 N HN 0.616 nan 8.380 nan 0.000 0.449 7 D N 1.155 121.529 120.400 -0.043 0.000 2.440 7 D HA 0.101 4.741 4.640 -0.001 0.000 0.216 7 D C -0.249 175.963 176.300 -0.146 0.000 1.150 7 D CA 0.250 54.096 54.000 -0.256 0.000 0.832 7 D CB 0.048 40.554 40.800 -0.491 0.000 0.992 7 D HN 0.277 nan 8.370 nan 0.000 0.502 8 Q N 0.401 120.168 119.800 -0.055 0.000 2.226 8 Q HA 0.388 4.727 4.340 -0.001 0.000 0.256 8 Q C -0.112 175.930 176.000 0.070 0.000 0.962 8 Q CA -0.653 55.145 55.803 -0.009 0.000 0.887 8 Q CB 2.497 31.227 28.738 -0.012 0.000 1.282 8 Q HN 0.159 nan 8.270 nan 0.000 0.449 9 I N 2.766 123.376 120.570 0.067 0.000 2.328 9 I HA 0.300 4.469 4.170 -0.001 0.000 0.287 9 I C 0.180 176.426 176.117 0.215 0.000 1.012 9 I CA -0.660 60.712 61.300 0.120 0.000 1.195 9 I CB 0.706 38.721 38.000 0.024 0.000 1.350 9 I HN 0.308 nan 8.210 nan 0.000 0.464 10 V N 3.840 123.937 119.914 0.304 0.000 2.914 10 V HA 0.597 4.716 4.120 -0.001 0.000 0.314 10 V C -0.030 176.210 176.094 0.244 0.000 1.084 10 V CA -1.217 61.263 62.300 0.300 0.000 0.963 10 V CB 2.080 34.091 31.823 0.314 0.000 1.025 10 V HN 0.601 nan 8.190 nan 0.000 0.432 11 K N 2.025 122.476 120.400 0.083 0.000 2.448 11 K HA 0.120 4.439 4.320 -0.001 0.000 0.278 11 K C 0.465 176.981 176.600 -0.139 0.000 1.009 11 K CA -0.017 56.133 56.287 -0.228 0.000 0.995 11 K CB 0.469 32.851 32.500 -0.196 0.000 0.917 11 K HN 0.758 nan 8.250 nan 0.000 0.481 12 D N 2.568 122.845 120.400 -0.205 0.000 2.157 12 D HA -0.232 4.407 4.640 -0.001 0.000 0.191 12 D C 1.664 177.864 176.300 -0.166 0.000 1.004 12 D CA 1.583 55.481 54.000 -0.169 0.000 0.854 12 D CB 0.114 40.804 40.800 -0.183 0.000 0.936 12 D HN 0.676 nan 8.370 nan 0.000 0.446 13 E N 1.118 121.231 120.200 -0.145 0.000 2.409 13 E HA -0.167 4.182 4.350 -0.001 0.000 0.198 13 E C 1.212 177.754 176.600 -0.097 0.000 1.024 13 E CA 0.652 56.979 56.400 -0.122 0.000 0.861 13 E CB -0.399 29.241 29.700 -0.099 0.000 0.788 13 E HN 0.455 nan 8.360 nan 0.000 0.521 14 E N 0.971 121.132 120.200 -0.066 0.000 2.285 14 E HA 0.038 4.387 4.350 -0.001 0.000 0.194 14 E C 0.349 176.904 176.600 -0.076 0.000 0.997 14 E CA 0.216 56.622 56.400 0.010 0.000 0.845 14 E CB 0.364 30.136 29.700 0.120 0.000 0.782 14 E HN 0.031 nan 8.360 nan 0.000 0.491 15 V N 2.767 122.505 119.914 -0.295 0.000 2.479 15 V HA 0.037 4.156 4.120 -0.001 0.000 0.281 15 V C 0.032 175.748 176.094 -0.630 0.000 1.031 15 V CA 0.404 62.228 62.300 -0.793 0.000 1.038 15 V CB 0.376 31.770 31.823 -0.715 0.000 0.981 15 V HN 0.086 nan 8.190 nan 0.000 0.478 16 K N 5.603 125.575 120.400 -0.713 0.000 2.397 16 K HA 0.625 4.945 4.320 -0.001 0.000 0.253 16 K C -1.195 175.244 176.600 -0.268 0.000 0.932 16 K CA -0.786 55.306 56.287 -0.326 0.000 0.795 16 K CB 2.296 34.737 32.500 -0.097 0.000 1.159 16 K HN 0.355 nan 8.250 nan 0.000 0.424 17 I N 1.607 122.034 120.570 -0.239 0.000 2.385 17 I HA 0.160 4.330 4.170 -0.001 0.000 0.294 17 I C 0.420 176.457 176.117 -0.135 0.000 0.988 17 I CA -0.413 60.775 61.300 -0.186 0.000 1.265 17 I CB 1.163 38.990 38.000 -0.288 0.000 1.388 17 I HN 0.687 nan 8.210 nan 0.000 0.480 18 D N 5.279 125.653 120.400 -0.042 0.000 2.302 18 D HA 0.040 4.680 4.640 -0.001 0.000 0.248 18 D C 1.080 177.363 176.300 -0.028 0.000 1.094 18 D CA -0.281 53.714 54.000 -0.009 0.000 0.897 18 D CB 1.596 42.428 40.800 0.053 0.000 1.200 18 D HN 0.602 nan 8.370 nan 0.000 0.429 19 K N 2.193 122.598 120.400 0.010 0.000 2.281 19 K HA -0.144 4.175 4.320 -0.001 0.000 0.203 19 K C 0.783 177.491 176.600 0.180 0.000 1.046 19 K CA 1.304 57.665 56.287 0.124 0.000 0.938 19 K CB 0.144 32.710 32.500 0.109 0.000 0.737 19 K HN 0.394 nan 8.250 nan 0.000 0.458 20 E N 1.369 121.636 120.200 0.111 0.000 2.499 20 E HA 0.025 4.374 4.350 -0.001 0.000 0.199 20 E C -0.738 175.938 176.600 0.126 0.000 1.016 20 E CA -0.366 56.099 56.400 0.108 0.000 0.933 20 E CB 0.367 30.119 29.700 0.086 0.000 1.050 20 E HN 0.257 nan 8.360 nan 0.000 0.462 21 D N 1.316 121.794 120.400 0.128 0.000 2.487 21 D HA -0.037 4.602 4.640 -0.001 0.000 0.243 21 D C 0.903 177.308 176.300 0.175 0.000 1.154 21 D CA 0.390 54.469 54.000 0.133 0.000 0.876 21 D CB 0.716 41.577 40.800 0.102 0.000 1.161 21 D HN 0.087 nan 8.370 nan 0.000 0.478 22 R N 2.433 123.043 120.500 0.183 0.000 2.189 22 R HA -0.055 4.284 4.340 -0.001 0.000 0.223 22 R C 2.105 178.543 176.300 0.231 0.000 1.092 22 R CA 0.959 57.225 56.100 0.277 0.000 0.989 22 R CB -0.069 30.372 30.300 0.234 0.000 0.876 22 R HN 0.527 nan 8.270 nan 0.000 0.457 23 G N 0.028 108.927 108.800 0.165 0.000 2.432 23 G HA2 -0.304 3.656 3.960 -0.001 0.000 0.219 23 G HA3 -0.304 3.656 3.960 -0.001 0.000 0.219 23 G C 1.071 176.069 174.900 0.163 0.000 1.135 23 G CA 0.462 45.649 45.100 0.144 0.000 0.767 23 G HN 0.290 nan 8.290 nan 0.000 0.550 24 Y N 0.689 120.989 120.300 0.001 0.000 2.365 24 Y HA 0.130 4.680 4.550 -0.001 0.000 0.293 24 Y C 2.833 178.663 175.900 -0.116 0.000 1.119 24 Y CA 1.214 59.283 58.100 -0.050 0.000 1.203 24 Y CB 0.154 38.587 38.460 -0.046 0.000 1.026 24 Y HN 0.269 nan 8.280 nan 0.000 0.549 25 Q N -2.277 117.440 119.800 -0.138 0.000 2.376 25 Q HA 0.050 4.389 4.340 -0.001 0.000 0.206 25 Q C 0.540 176.108 176.000 -0.719 0.000 0.921 25 Q CA 0.796 56.295 55.803 -0.507 0.000 0.911 25 Q CB 0.322 28.693 28.738 -0.611 0.000 1.032 25 Q HN 0.447 nan 8.270 nan 0.000 0.510 26 F N -1.702 118.191 119.950 -0.095 0.000 2.871 26 F HA 0.312 4.838 4.527 -0.001 0.000 0.344 26 F C 1.028 176.770 175.800 -0.096 0.000 1.078 26 F CA 0.203 58.138 58.000 -0.109 0.000 1.149 26 F CB 1.191 40.133 39.000 -0.097 0.000 1.087 26 F HN 0.003 nan 8.300 nan 0.000 0.557 27 G N 1.498 110.340 108.800 0.070 0.000 2.249 27 G HA2 -0.313 3.647 3.960 -0.001 0.000 0.273 27 G HA3 -0.313 3.647 3.960 -0.001 0.000 0.273 27 G C -0.185 174.747 174.900 0.053 0.000 1.036 27 G CA 0.474 45.591 45.100 0.028 0.000 0.824 27 G HN 0.321 nan 8.290 nan 0.000 0.504 28 D N 0.658 121.124 120.400 0.110 0.000 2.517 28 D HA 0.540 5.180 4.640 -0.001 0.000 0.220 28 D C 0.778 177.110 176.300 0.052 0.000 1.158 28 D CA 1.048 55.093 54.000 0.074 0.000 0.992 28 D CB -0.227 40.618 40.800 0.075 0.000 1.058 28 D HN 0.896 nan 8.370 nan 0.000 0.516 29 G N 0.069 108.902 108.800 0.055 0.000 2.451 29 G HA2 0.482 4.441 3.960 -0.001 0.000 0.292 29 G HA3 0.482 4.441 3.960 -0.001 0.000 0.292 29 G C -1.205 173.752 174.900 0.094 0.000 1.427 29 G CA -0.192 44.947 45.100 0.064 0.000 0.792 29 G HN 0.471 nan 8.290 nan 0.000 0.498 30 V N -1.913 118.058 119.914 0.095 0.000 3.102 30 V HA 0.999 5.118 4.120 -0.001 0.000 0.312 30 V C -0.736 175.439 176.094 0.135 0.000 1.135 30 V CA -1.092 61.273 62.300 0.109 0.000 1.022 30 V CB 1.421 33.255 31.823 0.018 0.000 1.056 30 V HN 2.028 nan 8.190 nan 0.000 0.436 31 Y N -0.972 119.246 120.300 -0.137 0.000 2.670 31 Y HA 0.948 5.498 4.550 -0.001 0.000 0.334 31 Y C -1.116 174.529 175.900 -0.425 0.000 1.185 31 Y CA -1.023 56.882 58.100 -0.325 0.000 1.053 31 Y CB 1.510 39.781 38.460 -0.315 0.000 1.298 31 Y HN 0.717 nan 8.280 nan 0.000 0.459 32 E N 0.570 120.246 120.200 -0.874 0.000 2.429 32 E HA 0.697 5.046 4.350 -0.001 0.000 0.276 32 E C -1.691 174.438 176.600 -0.786 0.000 0.953 32 E CA -0.944 54.898 56.400 -0.930 0.000 0.787 32 E CB 3.030 32.063 29.700 -1.111 0.000 1.307 32 E HN 0.569 nan 8.360 nan 0.000 0.458 33 V N 1.192 120.826 119.914 -0.466 0.000 2.577 33 V HA 0.431 4.550 4.120 -0.001 0.000 0.303 33 V C -0.551 175.311 176.094 -0.387 0.000 1.042 33 V CA -0.799 61.342 62.300 -0.265 0.000 0.872 33 V CB 2.031 33.792 31.823 -0.104 0.000 0.998 33 V HN 0.381 nan 8.190 nan 0.000 0.423 34 V N 4.024 123.819 119.914 -0.198 0.000 2.540 34 V HA 0.505 4.624 4.120 -0.001 0.000 0.302 34 V C -0.110 175.969 176.094 -0.025 0.000 1.035 34 V CA -1.033 61.119 62.300 -0.248 0.000 0.873 34 V CB 2.062 33.848 31.823 -0.060 0.000 0.992 34 V HN 0.838 nan 8.190 nan 0.000 0.428 35 K N 3.356 123.760 120.400 0.006 0.000 2.218 35 K HA 0.570 4.889 4.320 -0.001 0.000 0.276 35 K C -0.988 175.568 176.600 -0.074 0.000 1.022 35 K CA -0.064 56.196 56.287 -0.045 0.000 0.946 35 K CB 1.326 33.759 32.500 -0.112 0.000 1.000 35 K HN 0.438 nan 8.250 nan 0.000 0.468 36 V N 5.506 125.319 119.914 -0.170 0.000 2.448 36 V HA 0.381 4.501 4.120 -0.001 0.000 0.295 36 V C -1.254 174.728 176.094 -0.186 0.000 1.025 36 V CA -0.742 61.508 62.300 -0.083 0.000 0.859 36 V CB 0.987 32.795 31.823 -0.025 0.000 0.988 36 V HN 0.629 nan 8.190 nan 0.000 0.431 37 Y N 3.612 123.951 120.300 0.066 0.000 2.331 37 Y HA 0.418 4.967 4.550 -0.001 0.000 0.334 37 Y C 0.932 176.851 175.900 0.033 0.000 0.960 37 Y CA -1.167 56.953 58.100 0.033 0.000 1.130 37 Y CB 1.415 39.870 38.460 -0.009 0.000 1.164 37 Y HN 0.751 nan 8.280 nan 0.000 0.458 38 N N 2.584 121.387 118.700 0.170 0.000 2.707 38 N HA -0.244 4.496 4.740 -0.001 0.000 0.253 38 N C 1.106 176.674 175.510 0.097 0.000 0.998 38 N CA 1.416 54.530 53.050 0.108 0.000 0.751 38 N CB -1.006 37.536 38.487 0.091 0.000 0.920 38 N HN 1.222 nan 8.380 nan 0.000 0.539 39 G N -0.971 107.881 108.800 0.088 0.000 2.205 39 G HA2 -0.323 3.636 3.960 -0.001 0.000 0.261 39 G HA3 -0.323 3.636 3.960 -0.001 0.000 0.261 39 G C -0.220 174.743 174.900 0.104 0.000 0.980 39 G CA 0.667 45.816 45.100 0.082 0.000 0.632 39 G HN 0.583 nan 8.290 nan 0.000 0.533 40 E N 0.331 120.610 120.200 0.131 0.000 2.171 40 E HA 0.553 4.902 4.350 -0.001 0.000 0.271 40 E C 0.392 177.094 176.600 0.169 0.000 0.916 40 E CA -0.750 55.743 56.400 0.155 0.000 0.774 40 E CB 1.048 30.851 29.700 0.172 0.000 1.128 40 E HN 0.343 nan 8.360 nan 0.000 0.403 41 M N 2.819 122.484 119.600 0.109 0.000 2.217 41 M HA 0.162 4.641 4.480 -0.001 0.000 0.352 41 M C -0.345 176.100 176.300 0.243 0.000 1.376 41 M CA -0.160 55.200 55.300 0.101 0.000 1.107 41 M CB 0.219 32.778 32.600 -0.068 0.000 1.723 41 M HN 0.413 nan 8.290 nan 0.000 0.461 42 F N 3.820 123.859 119.950 0.148 0.000 2.404 42 F HA 0.227 4.753 4.527 -0.001 0.000 0.345 42 F C 0.935 176.853 175.800 0.197 0.000 1.110 42 F CA -0.319 57.805 58.000 0.207 0.000 1.130 42 F CB 0.560 39.786 39.000 0.377 0.000 1.129 42 F HN 0.858 nan 8.300 nan 0.000 0.500 43 T N 1.842 116.141 114.554 -0.425 0.000 3.852 43 T HA -0.244 4.105 4.350 -0.001 0.000 0.361 43 T C 0.947 175.654 174.700 0.011 0.000 0.759 43 T CA 0.712 62.607 62.100 -0.341 0.000 1.899 43 T CB -2.630 65.889 68.868 -0.583 0.000 1.822 43 T HN 0.769 nan 8.240 nan 0.000 0.778 44 V N 0.682 120.623 119.914 0.046 0.000 2.407 44 V HA -0.208 3.911 4.120 -0.001 0.000 0.248 44 V C 2.446 178.596 176.094 0.094 0.000 1.055 44 V CA 2.683 65.025 62.300 0.070 0.000 1.049 44 V CB -0.649 31.124 31.823 -0.083 0.000 0.662 44 V HN 0.770 nan 8.190 nan 0.000 0.455 45 N N 0.207 118.957 118.700 0.083 0.000 2.120 45 N HA -0.175 4.564 4.740 -0.001 0.000 0.188 45 N C 1.695 177.216 175.510 0.018 0.000 1.024 45 N CA 1.808 54.902 53.050 0.072 0.000 0.852 45 N CB -0.264 38.255 38.487 0.053 0.000 1.003 45 N HN 0.577 nan 8.380 nan 0.000 0.424 46 E N -0.412 119.770 120.200 -0.030 0.000 2.077 46 E HA -0.120 4.229 4.350 -0.001 0.000 0.193 46 E C 1.732 178.253 176.600 -0.131 0.000 0.989 46 E CA 0.983 57.320 56.400 -0.107 0.000 0.800 46 E CB -0.156 29.430 29.700 -0.190 0.000 0.746 46 E HN 0.512 nan 8.360 nan 0.000 0.452 47 H N -0.215 118.845 119.070 -0.018 0.000 2.357 47 H HA -0.026 4.529 4.556 -0.001 0.000 0.301 47 H C 2.259 177.610 175.328 0.039 0.000 1.082 47 H CA 1.243 57.291 56.048 0.001 0.000 1.342 47 H CB -0.119 29.668 29.762 0.040 0.000 1.389 47 H HN 0.184 nan 8.280 nan 0.000 0.511 48 I N 0.881 121.555 120.570 0.174 0.000 2.226 48 I HA -0.253 3.916 4.170 -0.001 0.000 0.245 48 I C 2.094 178.256 176.117 0.074 0.000 1.100 48 I CA 1.155 62.517 61.300 0.103 0.000 1.374 48 I CB -0.146 37.869 38.000 0.026 0.000 1.057 48 I HN 0.087 nan 8.210 nan 0.000 0.413 49 D N 0.466 120.870 120.400 0.005 0.000 2.104 49 D HA -0.211 4.428 4.640 -0.001 0.000 0.194 49 D C 2.231 178.550 176.300 0.031 0.000 0.994 49 D CA 1.190 55.182 54.000 -0.014 0.000 0.830 49 D CB -0.276 40.501 40.800 -0.040 0.000 0.959 49 D HN 0.212 nan 8.370 nan 0.000 0.452 50 R N -0.013 120.484 120.500 -0.005 0.000 2.092 50 R HA -0.103 4.236 4.340 -0.001 0.000 0.231 50 R C 2.325 178.620 176.300 -0.007 0.000 1.119 50 R CA 0.585 56.670 56.100 -0.026 0.000 0.970 50 R CB -0.394 29.852 30.300 -0.090 0.000 0.864 50 R HN 0.111 nan 8.270 nan 0.000 0.440 51 L N 0.046 121.276 121.223 0.011 0.000 2.013 51 L HA -0.231 4.108 4.340 -0.001 0.000 0.212 51 L C 1.752 178.628 176.870 0.010 0.000 1.073 51 L CA 1.841 56.667 54.840 -0.023 0.000 0.753 51 L CB -0.561 41.489 42.059 -0.015 0.000 0.890 51 L HN 0.187 nan 8.230 nan 0.000 0.432 52 Y N -0.602 119.655 120.300 -0.071 0.000 2.293 52 Y HA -0.123 4.427 4.550 -0.001 0.000 0.291 52 Y C 2.471 178.356 175.900 -0.025 0.000 1.137 52 Y CA 1.148 59.225 58.100 -0.039 0.000 1.202 52 Y CB -0.937 37.507 38.460 -0.027 0.000 0.990 52 Y HN 0.316 nan 8.280 nan 0.000 0.537 53 A N -0.947 121.944 122.820 0.119 0.000 1.898 53 A HA -0.162 4.157 4.320 -0.001 0.000 0.216 53 A C 2.447 180.047 177.584 0.026 0.000 1.181 53 A CA 1.911 53.981 52.037 0.055 0.000 0.620 53 A CB -0.974 18.042 19.000 0.026 0.000 0.819 53 A HN 0.360 nan 8.150 nan 0.000 0.442 54 S N -0.078 115.626 115.700 0.006 0.000 2.356 54 S HA -0.069 4.400 4.470 -0.001 0.000 0.223 54 S C 2.349 176.951 174.600 0.005 0.000 1.032 54 S CA 1.265 59.466 58.200 0.001 0.000 1.005 54 S CB -0.527 62.657 63.200 -0.026 0.000 0.867 54 S HN 0.801 nan 8.310 nan 0.000 0.449 55 A N 1.368 124.172 122.820 -0.027 0.000 1.883 55 A HA -0.208 4.112 4.320 -0.001 0.000 0.217 55 A C 2.047 179.615 177.584 -0.026 0.000 1.186 55 A CA 1.914 53.919 52.037 -0.053 0.000 0.624 55 A CB -0.710 18.209 19.000 -0.135 0.000 0.822 55 A HN 0.623 nan 8.150 nan 0.000 0.444 56 E N -0.148 120.052 120.200 0.001 0.000 2.110 56 E HA -0.208 4.142 4.350 -0.001 0.000 0.193 56 E C 1.877 178.496 176.600 0.031 0.000 0.988 56 E CA 1.317 57.730 56.400 0.021 0.000 0.804 56 E CB -0.118 29.609 29.700 0.044 0.000 0.745 56 E HN 0.618 nan 8.360 nan 0.000 0.458 57 K N 0.257 120.676 120.400 0.033 0.000 2.209 57 K HA -0.116 4.203 4.320 -0.001 0.000 0.204 57 K C 1.888 178.531 176.600 0.072 0.000 1.048 57 K CA 1.439 57.752 56.287 0.042 0.000 0.940 57 K CB -0.141 32.379 32.500 0.032 0.000 0.729 57 K HN 0.426 nan 8.250 nan 0.000 0.451 58 I N -3.032 117.580 120.570 0.070 0.000 3.936 58 I HA 0.236 4.405 4.170 -0.001 0.000 0.330 58 I C -0.745 175.386 176.117 0.023 0.000 1.509 58 I CA -0.631 60.727 61.300 0.097 0.000 1.126 58 I CB 0.334 38.397 38.000 0.106 0.000 1.115 58 I HN -0.060 nan 8.210 nan 0.000 0.424 59 R N 1.222 121.735 120.500 0.021 0.000 3.525 59 R HA -0.089 4.250 4.340 -0.001 0.000 0.276 59 R C -0.518 175.686 176.300 -0.160 0.000 1.116 59 R CA 0.580 56.674 56.100 -0.009 0.000 0.745 59 R CB -2.309 28.084 30.300 0.155 0.000 1.185 59 R HN 0.529 nan 8.270 nan 0.000 0.454 60 I N 0.613 121.095 120.570 -0.147 0.000 2.365 60 I HA 0.123 4.293 4.170 -0.001 0.000 0.291 60 I C 0.742 176.789 176.117 -0.116 0.000 1.004 60 I CA -0.210 60.990 61.300 -0.167 0.000 1.311 60 I CB 1.783 39.694 38.000 -0.147 0.000 1.401 60 I HN -0.025 nan 8.210 nan 0.000 0.491 61 T N 7.390 121.879 114.554 -0.109 0.000 2.753 61 T HA 0.448 4.797 4.350 -0.001 0.000 0.297 61 T C 0.215 174.842 174.700 -0.123 0.000 0.981 61 T CA -0.343 61.708 62.100 -0.082 0.000 0.956 61 T CB 0.150 68.990 68.868 -0.047 0.000 0.936 61 T HN 0.262 nan 8.240 nan 0.000 0.463 62 I N 6.445 126.913 120.570 -0.170 0.000 2.533 62 I HA 0.144 4.313 4.170 -0.001 0.000 0.284 62 I C -0.977 175.042 176.117 -0.162 0.000 1.109 62 I CA -1.805 59.360 61.300 -0.225 0.000 1.412 62 I CB 1.188 38.920 38.000 -0.447 0.000 1.396 62 I HN 0.446 nan 8.210 nan 0.000 0.543 63 P HA -0.003 nan 4.420 nan 0.000 0.245 63 P C -0.701 176.480 177.300 -0.198 0.000 1.212 63 P CA 0.871 63.782 63.100 -0.315 0.000 0.774 63 P CB 0.084 31.519 31.700 -0.442 0.000 0.999 64 Y N -0.069 120.325 120.300 0.158 0.000 2.487 64 Y HA 0.395 4.945 4.550 -0.001 0.000 0.337 64 Y C 1.477 177.558 175.900 0.301 0.000 1.076 64 Y CA -1.811 56.400 58.100 0.184 0.000 1.115 64 Y CB 0.016 38.565 38.460 0.149 0.000 1.235 64 Y HN -0.279 nan 8.280 nan 0.000 0.468 65 T N -1.811 112.969 114.554 0.378 0.000 2.802 65 T HA 0.174 4.523 4.350 -0.001 0.000 0.305 65 T C 0.924 175.794 174.700 0.283 0.000 1.053 65 T CA -0.624 61.635 62.100 0.264 0.000 1.058 65 T CB 0.748 69.700 68.868 0.141 0.000 0.988 65 T HN 0.695 nan 8.240 nan 0.000 0.539 66 K N 0.416 120.831 120.400 0.024 0.000 2.147 66 K HA -0.120 4.199 4.320 -0.001 0.000 0.205 66 K C 1.827 178.501 176.600 0.123 0.000 1.049 66 K CA 1.541 57.783 56.287 -0.074 0.000 0.936 66 K CB -0.150 32.147 32.500 -0.339 0.000 0.722 66 K HN 0.594 nan 8.250 nan 0.000 0.446 67 D N 0.976 121.426 120.400 0.084 0.000 2.117 67 D HA -0.162 4.477 4.640 -0.001 0.000 0.197 67 D C 1.864 178.244 176.300 0.133 0.000 0.987 67 D CA 1.255 55.302 54.000 0.078 0.000 0.829 67 D CB 0.031 40.844 40.800 0.022 0.000 0.961 67 D HN 0.069 nan 8.370 nan 0.000 0.460 68 K N 0.164 120.647 120.400 0.138 0.000 2.057 68 K HA -0.119 4.201 4.320 -0.001 0.000 0.206 68 K C 1.989 178.655 176.600 0.110 0.000 1.050 68 K CA 0.689 57.027 56.287 0.084 0.000 0.935 68 K CB -0.644 31.882 32.500 0.045 0.000 0.715 68 K HN -0.052 nan 8.250 nan 0.000 0.439 69 F N 1.153 121.186 119.950 0.139 0.000 2.126 69 F HA -0.189 4.337 4.527 -0.001 0.000 0.299 69 F C 2.307 178.140 175.800 0.054 0.000 1.096 69 F CA 2.268 60.345 58.000 0.128 0.000 1.255 69 F CB -0.713 38.443 39.000 0.260 0.000 0.997 69 F HN 0.351 nan 8.300 nan 0.000 0.479 70 H N -1.214 118.008 119.070 0.254 0.000 2.352 70 H HA -0.223 4.332 4.556 -0.001 0.000 0.299 70 H C 2.312 177.720 175.328 0.134 0.000 1.097 70 H CA 1.910 58.049 56.048 0.152 0.000 1.311 70 H CB -0.048 29.789 29.762 0.125 0.000 1.377 70 H HN 0.222 nan 8.280 nan 0.000 0.504 71 Q N 0.545 120.527 119.800 0.303 0.000 2.119 71 Q HA -0.073 4.267 4.340 -0.001 0.000 0.201 71 Q C 2.257 178.312 176.000 0.090 0.000 0.972 71 Q CA 1.384 57.313 55.803 0.210 0.000 0.847 71 Q CB -0.302 28.492 28.738 0.094 0.000 0.903 71 Q HN 0.614 nan 8.270 nan 0.000 0.433 72 L N -0.433 120.782 121.223 -0.014 0.000 2.042 72 L HA -0.202 4.137 4.340 -0.001 0.000 0.210 72 L C 2.304 179.127 176.870 -0.079 0.000 1.076 72 L CA 1.091 55.867 54.840 -0.105 0.000 0.749 72 L CB -0.551 41.344 42.059 -0.273 0.000 0.893 72 L HN 0.281 nan 8.230 nan 0.000 0.432 73 L N -1.244 119.922 121.223 -0.095 0.000 2.046 73 L HA -0.261 4.079 4.340 -0.001 0.000 0.208 73 L C 2.538 179.342 176.870 -0.110 0.000 1.077 73 L CA 1.450 56.195 54.840 -0.157 0.000 0.747 73 L CB -0.789 41.094 42.059 -0.293 0.000 0.896 73 L HN 0.308 nan 8.230 nan 0.000 0.432 74 H N -0.134 118.900 119.070 -0.060 0.000 2.319 74 H HA -0.189 4.366 4.556 -0.001 0.000 0.299 74 H C 2.294 177.613 175.328 -0.015 0.000 1.092 74 H CA 1.814 57.854 56.048 -0.014 0.000 1.302 74 H CB 0.187 29.981 29.762 0.053 0.000 1.373 74 H HN 0.327 nan 8.280 nan 0.000 0.497 75 E N -0.083 120.178 120.200 0.101 0.000 2.110 75 E HA -0.175 4.174 4.350 -0.001 0.000 0.193 75 E C 2.046 178.648 176.600 0.003 0.000 0.988 75 E CA 0.936 57.352 56.400 0.026 0.000 0.804 75 E CB -0.044 29.649 29.700 -0.012 0.000 0.745 75 E HN 0.268 nan 8.360 nan 0.000 0.458 76 L N 0.478 121.704 121.223 0.004 0.000 2.046 76 L HA -0.153 4.186 4.340 -0.001 0.000 0.208 76 L C 2.188 179.079 176.870 0.035 0.000 1.077 76 L CA 1.299 56.154 54.840 0.024 0.000 0.747 76 L CB -0.247 41.831 42.059 0.031 0.000 0.896 76 L HN -0.040 nan 8.230 nan 0.000 0.432 77 V N -0.271 119.655 119.914 0.021 0.000 2.295 77 V HA -0.285 3.835 4.120 -0.001 0.000 0.246 77 V C 2.595 178.713 176.094 0.040 0.000 1.049 77 V CA 2.027 64.344 62.300 0.027 0.000 1.024 77 V CB -0.596 31.231 31.823 0.007 0.000 0.648 77 V HN 0.491 nan 8.190 nan 0.000 0.447 78 E N -0.291 119.934 120.200 0.043 0.000 2.038 78 E HA -0.235 4.114 4.350 -0.001 0.000 0.195 78 E C 2.402 179.001 176.600 -0.002 0.000 1.000 78 E CA 1.080 57.497 56.400 0.028 0.000 0.803 78 E CB -0.167 29.547 29.700 0.024 0.000 0.750 78 E HN 0.341 nan 8.360 nan 0.000 0.448 79 K N 0.742 121.121 120.400 -0.036 0.000 2.097 79 K HA -0.081 4.238 4.320 -0.001 0.000 0.206 79 K C 1.560 178.163 176.600 0.005 0.000 1.049 79 K CA 0.764 56.983 56.287 -0.112 0.000 0.933 79 K CB -0.183 32.160 32.500 -0.261 0.000 0.717 79 K HN 0.097 nan 8.250 nan 0.000 0.442 80 N N 1.202 119.948 118.700 0.077 0.000 2.412 80 N HA -0.060 4.679 4.740 -0.001 0.000 0.184 80 N C -0.510 175.049 175.510 0.081 0.000 1.101 80 N CA 0.220 53.346 53.050 0.128 0.000 0.881 80 N CB 0.313 38.879 38.487 0.132 0.000 0.969 80 N HN 0.222 nan 8.380 nan 0.000 0.459 81 E N 0.187 120.420 120.200 0.055 0.000 2.440 81 E HA -0.224 4.126 4.350 -0.001 0.000 0.246 81 E C -0.500 176.124 176.600 0.039 0.000 1.165 81 E CA 0.016 56.442 56.400 0.044 0.000 0.726 81 E CB -1.581 28.145 29.700 0.043 0.000 1.271 81 E HN 0.195 nan 8.360 nan 0.000 0.397 82 L N 0.946 122.191 121.223 0.037 0.000 2.462 82 L HA 0.078 4.418 4.340 -0.001 0.000 0.272 82 L C 1.072 177.957 176.870 0.025 0.000 1.166 82 L CA 0.915 55.769 54.840 0.023 0.000 0.880 82 L CB 0.561 42.628 42.059 0.012 0.000 1.142 82 L HN 0.225 nan 8.230 nan 0.000 0.473 83 N N 2.109 120.822 118.700 0.021 0.000 2.426 83 N HA 0.087 4.827 4.740 -0.001 0.000 0.205 83 N C -0.514 175.012 175.510 0.027 0.000 1.040 83 N CA 0.401 53.469 53.050 0.031 0.000 0.990 83 N CB 0.569 39.076 38.487 0.033 0.000 1.215 83 N HN 0.643 nan 8.380 nan 0.000 0.491 84 T N 0.295 114.856 114.554 0.012 0.000 2.847 84 T HA 0.655 5.004 4.350 -0.001 0.000 0.291 84 T C -0.257 174.415 174.700 -0.047 0.000 0.998 84 T CA -0.503 61.590 62.100 -0.010 0.000 0.967 84 T CB 1.603 70.492 68.868 0.035 0.000 0.954 84 T HN 0.579 nan 8.240 nan 0.000 0.441 85 G N 2.176 110.920 108.800 -0.094 0.000 2.512 85 G HA2 0.400 4.359 3.960 -0.001 0.000 0.181 85 G HA3 0.400 4.359 3.960 -0.001 0.000 0.181 85 G C -1.627 173.224 174.900 -0.081 0.000 1.173 85 G CA -0.709 44.325 45.100 -0.109 0.000 0.988 85 G HN 0.961 nan 8.290 nan 0.000 0.485 86 H N -1.066 117.983 119.070 -0.035 0.000 3.008 86 H HA 0.697 5.252 4.556 -0.001 0.000 0.354 86 H C -1.516 173.810 175.328 -0.002 0.000 1.252 86 H CA -0.951 55.077 56.048 -0.032 0.000 1.117 86 H CB 1.685 31.432 29.762 -0.025 0.000 1.857 86 H HN 0.539 nan 8.280 nan 0.000 0.547 87 I N 1.934 122.617 120.570 0.189 0.000 2.377 87 I HA 0.192 4.362 4.170 -0.001 0.000 0.293 87 I C -0.955 175.327 176.117 0.275 0.000 0.987 87 I CA -0.931 60.482 61.300 0.187 0.000 1.185 87 I CB 1.284 39.399 38.000 0.192 0.000 1.341 87 I HN 0.457 nan 8.210 nan 0.000 0.455 88 Y N 8.299 128.605 120.300 0.010 0.000 2.341 88 Y HA 0.675 5.225 4.550 -0.001 0.000 0.337 88 Y C -1.187 174.790 175.900 0.128 0.000 1.014 88 Y CA -0.986 57.064 58.100 -0.083 0.000 1.111 88 Y CB 1.070 39.285 38.460 -0.408 0.000 1.194 88 Y HN 0.429 nan 8.280 nan 0.000 0.462 89 F N 3.367 122.934 119.950 -0.638 0.000 2.608 89 F HA 0.644 5.171 4.527 -0.001 0.000 0.309 89 F C -1.616 173.963 175.800 -0.368 0.000 1.103 89 F CA -1.098 56.719 58.000 -0.305 0.000 0.954 89 F CB 1.365 40.406 39.000 0.068 0.000 1.267 89 F HN 0.566 nan 8.300 nan 0.000 0.444 90 Q N 1.144 120.971 119.800 0.046 0.000 2.456 90 Q HA 0.883 5.222 4.340 -0.001 0.000 0.284 90 Q C -2.285 173.836 176.000 0.201 0.000 1.061 90 Q CA -1.291 54.554 55.803 0.070 0.000 0.799 90 Q CB 3.004 31.807 28.738 0.109 0.000 1.445 90 Q HN 0.638 nan 8.270 nan 0.000 0.411 91 V N 1.433 121.436 119.914 0.149 0.000 2.531 91 V HA 0.632 4.751 4.120 -0.001 0.000 0.301 91 V C -0.220 175.926 176.094 0.086 0.000 1.034 91 V CA -0.238 62.140 62.300 0.131 0.000 0.865 91 V CB 1.649 33.523 31.823 0.086 0.000 0.995 91 V HN 1.021 nan 8.190 nan 0.000 0.424 92 T N 1.149 115.753 114.554 0.083 0.000 2.949 92 T HA 0.458 4.807 4.350 -0.001 0.000 0.287 92 T C 0.804 175.515 174.700 0.017 0.000 1.034 92 T CA -0.669 61.468 62.100 0.061 0.000 1.018 92 T CB 1.960 70.882 68.868 0.091 0.000 1.135 92 T HN 0.518 nan 8.240 nan 0.000 0.532 93 R N -0.010 120.483 120.500 -0.011 0.000 2.189 93 R HA 0.310 4.650 4.340 -0.001 0.000 0.223 93 R C 1.107 177.389 176.300 -0.029 0.000 1.092 93 R CA 1.198 57.256 56.100 -0.070 0.000 0.989 93 R CB -0.766 29.448 30.300 -0.144 0.000 0.876 93 R HN 1.097 nan 8.270 nan 0.000 0.457 94 G N -1.391 107.423 108.800 0.024 0.000 2.331 94 G HA2 -0.154 3.805 3.960 -0.001 0.000 0.479 94 G HA3 -0.154 3.805 3.960 -0.001 0.000 0.479 94 G C -1.143 173.799 174.900 0.070 0.000 1.262 94 G CA -0.571 44.556 45.100 0.044 0.000 1.029 94 G HN 0.083 nan 8.290 nan 0.000 0.487 95 T N 0.470 115.066 114.554 0.071 0.000 2.794 95 T HA 0.765 5.114 4.350 -0.001 0.000 0.280 95 T C -0.180 174.564 174.700 0.073 0.000 0.987 95 T CA 0.421 62.571 62.100 0.083 0.000 0.993 95 T CB 1.365 70.283 68.868 0.083 0.000 0.939 95 T HN 1.404 nan 8.240 nan 0.000 0.449 96 S N 2.977 118.730 115.700 0.088 0.000 2.552 96 S HA 0.547 5.016 4.470 -0.001 0.000 0.272 96 S C -2.975 171.683 174.600 0.097 0.000 1.150 96 S CA -1.284 56.965 58.200 0.081 0.000 0.849 96 S CB 1.167 64.412 63.200 0.075 0.000 1.113 96 S HN 0.314 nan 8.310 nan 0.000 0.458 97 P HA 0.058 nan 4.420 nan 0.000 0.261 97 P C -0.680 176.691 177.300 0.118 0.000 1.173 97 P CA 0.129 63.280 63.100 0.085 0.000 0.760 97 P CB 0.162 31.902 31.700 0.068 0.000 0.783 98 R N 2.633 123.209 120.500 0.127 0.000 2.480 98 R HA 0.373 4.712 4.340 -0.001 0.000 0.303 98 R C -0.645 175.786 176.300 0.220 0.000 0.985 98 R CA 0.323 56.541 56.100 0.197 0.000 1.051 98 R CB -0.311 30.053 30.300 0.106 0.000 0.935 98 R HN 0.568 nan 8.270 nan 0.000 0.410 99 A N 3.543 126.529 122.820 0.276 0.000 2.589 99 A HA 0.266 4.585 4.320 -0.001 0.000 0.296 99 A C -0.777 176.851 177.584 0.073 0.000 1.062 99 A CA -0.815 51.351 52.037 0.215 0.000 0.686 99 A CB 1.120 20.198 19.000 0.130 0.000 1.282 99 A HN 0.913 nan 8.150 nan 0.000 0.404 100 H N 0.989 120.044 119.070 -0.025 0.000 2.326 100 H HA -0.079 4.477 4.556 -0.001 0.000 0.301 100 H C 1.641 176.819 175.328 -0.251 0.000 1.081 100 H CA 2.160 58.040 56.048 -0.280 0.000 1.334 100 H CB 0.120 29.832 29.762 -0.084 0.000 1.385 100 H HN 0.741 nan 8.280 nan 0.000 0.504 101 Q N 1.136 120.947 119.800 0.018 0.000 2.524 101 Q HA -0.067 4.272 4.340 -0.001 0.000 0.246 101 Q C -0.425 175.631 176.000 0.093 0.000 1.063 101 Q CA -0.069 55.716 55.803 -0.029 0.000 0.945 101 Q CB 0.240 28.951 28.738 -0.046 0.000 1.292 101 Q HN 0.141 nan 8.270 nan 0.000 0.518 102 F N 1.761 121.674 119.950 -0.061 0.000 2.506 102 F HA 0.239 4.765 4.527 -0.001 0.000 0.351 102 F C -1.429 174.353 175.800 -0.030 0.000 1.136 102 F CA -2.054 55.913 58.000 -0.054 0.000 1.298 102 F CB -0.931 38.049 39.000 -0.032 0.000 1.145 102 F HN 0.505 nan 8.300 nan 0.000 0.593 103 P HA 0.112 nan 4.420 nan 0.000 0.279 103 P C -0.512 176.842 177.300 0.091 0.000 1.282 103 P CA -0.487 62.670 63.100 0.096 0.000 0.788 103 P CB 0.573 32.309 31.700 0.061 0.000 1.139 104 E N 0.475 120.712 120.200 0.062 0.000 2.413 104 E HA -0.004 4.345 4.350 -0.001 0.000 0.263 104 E C 0.928 177.551 176.600 0.038 0.000 1.015 104 E CA 0.198 56.628 56.400 0.050 0.000 0.916 104 E CB -0.274 29.449 29.700 0.038 0.000 0.947 104 E HN 0.170 nan 8.360 nan 0.000 0.440 105 N N 2.007 120.729 118.700 0.036 0.000 2.635 105 N HA -0.119 4.621 4.740 -0.001 0.000 0.191 105 N C 0.887 176.402 175.510 0.008 0.000 1.155 105 N CA 0.479 53.541 53.050 0.019 0.000 0.927 105 N CB 0.055 38.556 38.487 0.024 0.000 0.976 105 N HN 0.341 nan 8.380 nan 0.000 0.448 106 T N 0.029 114.591 114.554 0.013 0.000 3.072 106 T HA 0.048 4.397 4.350 -0.001 0.000 0.266 106 T C 0.597 175.300 174.700 0.004 0.000 1.127 106 T CA 0.162 62.267 62.100 0.009 0.000 1.107 106 T CB 0.177 69.054 68.868 0.014 0.000 0.910 106 T HN -0.144 nan 8.240 nan 0.000 0.513 107 V N 3.690 123.606 119.914 0.003 0.000 2.432 107 V HA 0.285 4.405 4.120 -0.001 0.000 0.275 107 V C 0.076 176.160 176.094 -0.017 0.000 1.043 107 V CA -0.805 61.496 62.300 0.001 0.000 0.925 107 V CB 1.113 32.941 31.823 0.009 0.000 0.985 107 V HN 0.409 nan 8.190 nan 0.000 0.466 108 K N 5.696 126.086 120.400 -0.016 0.000 2.172 108 K HA 0.608 4.927 4.320 -0.001 0.000 0.276 108 K C -2.830 173.754 176.600 -0.027 0.000 1.013 108 K CA -1.785 54.480 56.287 -0.035 0.000 0.913 108 K CB 0.643 33.119 32.500 -0.040 0.000 1.055 108 K HN 0.283 nan 8.250 nan 0.000 0.461 109 P HA -0.051 nan 4.420 nan 0.000 0.269 109 P C -0.901 176.413 177.300 0.023 0.000 1.217 109 P CA -0.463 62.621 63.100 -0.027 0.000 0.783 109 P CB 0.556 32.215 31.700 -0.067 0.000 0.898 110 V N 3.736 123.697 119.914 0.079 0.000 2.398 110 V HA 0.357 4.476 4.120 -0.001 0.000 0.286 110 V C 0.291 176.498 176.094 0.188 0.000 1.026 110 V CA -0.311 62.084 62.300 0.159 0.000 0.868 110 V CB 1.072 33.011 31.823 0.193 0.000 0.982 110 V HN 0.359 nan 8.190 nan 0.000 0.443 111 I N 5.933 126.651 120.570 0.247 0.000 2.378 111 I HA 0.494 4.663 4.170 -0.001 0.000 0.291 111 I C -0.771 175.538 176.117 0.320 0.000 0.992 111 I CA -0.344 61.119 61.300 0.272 0.000 1.154 111 I CB 1.631 39.781 38.000 0.249 0.000 1.315 111 I HN 0.315 nan 8.210 nan 0.000 0.448 112 I N 4.753 125.505 120.570 0.303 0.000 2.545 112 I HA 0.650 4.819 4.170 -0.001 0.000 0.292 112 I C 0.193 176.532 176.117 0.370 0.000 1.040 112 I CA -0.375 61.106 61.300 0.301 0.000 1.068 112 I CB 1.746 39.894 38.000 0.247 0.000 1.251 112 I HN 0.646 nan 8.210 nan 0.000 0.424 113 G N 5.806 114.828 108.800 0.371 0.000 2.682 113 G HA2 0.712 4.671 3.960 -0.001 0.000 0.300 113 G HA3 0.712 4.671 3.960 -0.001 0.000 0.300 113 G C -1.880 173.278 174.900 0.429 0.000 1.391 113 G CA -0.386 44.945 45.100 0.384 0.000 0.990 113 G HN 0.561 nan 8.290 nan 0.000 0.501 114 Y N -1.180 119.288 120.300 0.280 0.000 2.689 114 Y HA 0.836 5.385 4.550 -0.001 0.000 0.333 114 Y C -0.219 175.795 175.900 0.188 0.000 1.208 114 Y CA -1.076 57.139 58.100 0.192 0.000 1.055 114 Y CB 1.083 39.625 38.460 0.137 0.000 1.304 114 Y HN 0.792 nan 8.280 nan 0.000 0.455 115 T N -0.397 114.297 114.554 0.233 0.000 2.932 115 T HA 0.693 5.042 4.350 -0.001 0.000 0.289 115 T C -1.226 173.499 174.700 0.042 0.000 1.039 115 T CA -0.945 61.193 62.100 0.063 0.000 1.024 115 T CB 2.209 71.112 68.868 0.058 0.000 1.090 115 T HN 0.891 nan 8.240 nan 0.000 0.496 116 K N 0.960 121.251 120.400 -0.182 0.000 2.535 116 K HA 0.343 4.663 4.320 -0.001 0.000 0.251 116 K C -1.289 175.157 176.600 -0.256 0.000 0.942 116 K CA -0.500 55.662 56.287 -0.208 0.000 0.798 116 K CB 2.496 34.801 32.500 -0.325 0.000 1.267 116 K HN 0.772 nan 8.250 nan 0.000 0.434 117 E N 2.255 122.388 120.200 -0.112 0.000 2.316 117 E HA 0.154 4.503 4.350 -0.001 0.000 0.275 117 E C -1.309 175.253 176.600 -0.063 0.000 1.029 117 E CA 0.192 56.548 56.400 -0.074 0.000 0.871 117 E CB 0.603 30.288 29.700 -0.024 0.000 1.022 117 E HN 0.492 nan 8.360 nan 0.000 0.418 118 N N 4.380 123.057 118.700 -0.039 0.000 2.905 118 N HA 0.247 4.986 4.740 -0.001 0.000 0.255 118 N C -2.908 172.622 175.510 0.034 0.000 1.199 118 N CA -1.314 51.745 53.050 0.015 0.000 0.911 118 N CB 1.177 39.702 38.487 0.063 0.000 1.550 118 N HN 0.201 nan 8.380 nan 0.000 0.599 119 P HA 0.114 nan 4.420 nan 0.000 0.270 119 P C -0.452 176.892 177.300 0.073 0.000 1.223 119 P CA -0.011 63.121 63.100 0.054 0.000 0.785 119 P CB 0.691 32.422 31.700 0.051 0.000 0.923 120 R N 2.399 122.955 120.500 0.094 0.000 2.640 120 R HA 0.077 4.417 4.340 -0.001 0.000 0.270 120 R C -1.558 174.791 176.300 0.081 0.000 1.024 120 R CA -0.905 55.265 56.100 0.117 0.000 1.085 120 R CB -0.566 29.828 30.300 0.158 0.000 0.963 120 R HN 0.430 nan 8.270 nan 0.000 0.426 121 P HA 0.060 nan 4.420 nan 0.000 0.225 121 P C 0.400 177.706 177.300 0.009 0.000 1.813 121 P CA 0.066 63.191 63.100 0.041 0.000 1.013 121 P CB 0.088 31.814 31.700 0.042 0.000 1.961 122 L N 0.280 121.514 121.223 0.018 0.000 2.079 122 L HA -0.190 4.149 4.340 -0.001 0.000 0.210 122 L C 2.602 179.462 176.870 -0.016 0.000 1.081 122 L CA 1.628 56.470 54.840 0.004 0.000 0.752 122 L CB -0.719 41.348 42.059 0.013 0.000 0.896 122 L HN 0.248 nan 8.230 nan 0.000 0.433 123 E N 0.742 120.933 120.200 -0.016 0.000 2.051 123 E HA -0.225 4.124 4.350 -0.001 0.000 0.192 123 E C 1.884 178.451 176.600 -0.055 0.000 0.991 123 E CA 1.498 57.882 56.400 -0.027 0.000 0.799 123 E CB 0.003 29.693 29.700 -0.017 0.000 0.748 123 E HN 0.555 nan 8.360 nan 0.000 0.449 124 N N 0.197 118.846 118.700 -0.085 0.000 2.120 124 N HA -0.158 4.582 4.740 -0.001 0.000 0.188 124 N C 2.030 177.467 175.510 -0.121 0.000 1.024 124 N CA 1.011 53.970 53.050 -0.151 0.000 0.852 124 N CB -0.075 38.245 38.487 -0.278 0.000 1.003 124 N HN 0.178 nan 8.380 nan 0.000 0.424 125 L N 0.907 122.076 121.223 -0.090 0.000 2.083 125 L HA -0.156 4.184 4.340 -0.001 0.000 0.209 125 L C 2.499 179.328 176.870 -0.068 0.000 1.083 125 L CA 1.217 56.009 54.840 -0.080 0.000 0.752 125 L CB -0.415 41.608 42.059 -0.061 0.000 0.899 125 L HN 0.314 nan 8.230 nan 0.000 0.433 126 E N 0.610 120.778 120.200 -0.053 0.000 2.051 126 E HA -0.160 4.189 4.350 -0.001 0.000 0.189 126 E C 1.977 178.553 176.600 -0.040 0.000 0.979 126 E CA 0.915 57.290 56.400 -0.042 0.000 0.803 126 E CB 0.275 29.956 29.700 -0.032 0.000 0.761 126 E HN 0.389 nan 8.360 nan 0.000 0.451 127 K N -0.541 119.833 120.400 -0.043 0.000 2.334 127 K HA 0.186 4.505 4.320 -0.001 0.000 0.195 127 K C 0.508 177.086 176.600 -0.036 0.000 1.045 127 K CA 0.402 56.668 56.287 -0.035 0.000 1.004 127 K CB 1.155 33.636 32.500 -0.032 0.000 0.837 127 K HN 0.249 nan 8.250 nan 0.000 0.510 128 G N 1.278 110.045 108.800 -0.055 0.000 2.756 128 G HA2 -0.173 3.787 3.960 -0.001 0.000 0.678 128 G HA3 -0.173 3.787 3.960 -0.001 0.000 0.678 128 G C -0.554 174.305 174.900 -0.068 0.000 1.349 128 G CA -0.481 44.590 45.100 -0.049 0.000 0.847 128 G HN 0.285 nan 8.290 nan 0.000 0.548 129 V N -3.428 116.454 119.914 -0.054 0.000 3.160 129 V HA 0.951 5.070 4.120 -0.001 0.000 0.310 129 V C -0.086 176.017 176.094 0.016 0.000 1.181 129 V CA -1.136 61.136 62.300 -0.045 0.000 1.047 129 V CB 1.983 33.728 31.823 -0.130 0.000 1.068 129 V HN 1.071 nan 8.190 nan 0.000 0.441 130 K N 1.233 121.658 120.400 0.042 0.000 2.098 130 K HA 0.896 5.216 4.320 -0.001 0.000 0.258 130 K C -0.303 176.330 176.600 0.056 0.000 0.973 130 K CA -0.153 56.154 56.287 0.033 0.000 0.898 130 K CB 1.994 34.507 32.500 0.022 0.000 1.057 130 K HN 1.182 nan 8.250 nan 0.000 0.447 131 A N 0.811 123.628 122.820 -0.005 0.000 2.530 131 A HA 0.732 5.051 4.320 -0.001 0.000 0.288 131 A C -1.009 176.506 177.584 -0.114 0.000 1.172 131 A CA -0.618 51.402 52.037 -0.028 0.000 0.733 131 A CB 2.150 21.126 19.000 -0.041 0.000 1.320 131 A HN 0.569 nan 8.150 nan 0.000 0.419 132 T N -0.525 113.958 114.554 -0.118 0.000 2.916 132 T HA 0.622 4.971 4.350 -0.001 0.000 0.305 132 T C -1.622 173.026 174.700 -0.087 0.000 1.119 132 T CA -0.331 61.694 62.100 -0.125 0.000 1.008 132 T CB 0.328 69.190 68.868 -0.010 0.000 1.129 132 T HN 0.376 nan 8.240 nan 0.000 0.480 133 F N 2.802 122.799 119.950 0.078 0.000 2.412 133 F HA 0.656 5.183 4.527 -0.000 0.000 0.348 133 F C 0.327 176.216 175.800 0.149 0.000 1.102 133 F CA -0.478 57.596 58.000 0.123 0.000 1.196 133 F CB 1.350 40.396 39.000 0.075 0.000 1.144 133 F HN 0.227 nan 8.300 nan 0.000 0.541 134 V N 2.191 122.327 119.914 0.370 0.000 2.733 134 V HA 0.219 4.339 4.120 -0.001 0.000 0.306 134 V C -0.473 175.588 176.094 -0.056 0.000 1.084 134 V CA -1.232 61.161 62.300 0.156 0.000 0.905 134 V CB 1.961 33.834 31.823 0.083 0.000 1.010 134 V HN 0.673 nan 8.190 nan 0.000 0.424 135 E N 2.772 122.853 120.200 -0.199 0.000 2.414 135 E HA 0.009 4.358 4.350 -0.001 0.000 0.263 135 E C -0.293 176.141 176.600 -0.276 0.000 1.000 135 E CA 0.080 56.191 56.400 -0.482 0.000 0.914 135 E CB 0.602 30.152 29.700 -0.249 0.000 0.948 135 E HN 0.638 nan 8.360 nan 0.000 0.444 136 D N 4.360 124.577 120.400 -0.304 0.000 2.352 136 D HA 0.065 4.704 4.640 -0.001 0.000 0.245 136 D C 0.323 176.565 176.300 -0.095 0.000 1.224 136 D CA -0.161 53.752 54.000 -0.146 0.000 0.879 136 D CB 0.225 40.946 40.800 -0.132 0.000 1.057 136 D HN 0.549 nan 8.370 nan 0.000 0.491 137 I N 0.555 121.094 120.570 -0.051 0.000 3.914 137 I HA 0.315 4.485 4.170 -0.001 0.000 0.333 137 I C 0.699 176.831 176.117 0.025 0.000 1.449 137 I CA -0.708 60.580 61.300 -0.019 0.000 1.135 137 I CB 0.179 38.167 38.000 -0.020 0.000 1.073 137 I HN -0.113 nan 8.210 nan 0.000 0.401 138 R N 1.938 122.466 120.500 0.047 0.000 2.649 138 R HA 0.189 4.529 4.340 -0.001 0.000 0.270 138 R C -0.057 176.380 176.300 0.228 0.000 1.105 138 R CA -0.630 55.548 56.100 0.132 0.000 1.193 138 R CB 0.340 30.732 30.300 0.154 0.000 1.120 138 R HN 0.465 nan 8.270 nan 0.000 0.561 139 W N 1.558 122.850 121.300 -0.014 0.000 1.979 139 W HA 0.033 4.692 4.660 -0.002 0.000 0.359 139 W C -0.166 176.345 176.519 -0.015 0.000 1.354 139 W CA -0.575 56.765 57.345 -0.008 0.000 1.359 139 W CB -0.296 29.168 29.460 0.006 0.000 1.248 139 W HN 0.443 nan 8.180 nan 0.000 0.641 140 L N 1.967 123.085 121.223 -0.175 0.000 2.685 140 L HA 0.214 4.554 4.340 -0.001 0.000 0.233 140 L C 1.144 177.667 176.870 -0.579 0.000 1.173 140 L CA 0.063 54.723 54.840 -0.300 0.000 0.961 140 L CB -0.486 41.475 42.059 -0.164 0.000 1.217 140 L HN 0.206 nan 8.230 nan 0.000 0.478 141 R N -0.755 118.996 120.500 -1.249 0.000 3.026 141 R HA 0.220 4.559 4.340 -0.001 0.000 0.317 141 R C 0.553 176.417 176.300 -0.726 0.000 1.278 141 R CA -0.153 55.281 56.100 -1.110 0.000 1.407 141 R CB -0.016 29.431 30.300 -1.422 0.000 1.368 141 R HN 0.156 nan 8.270 nan 0.000 0.612 142 C N 0.851 119.944 119.300 -0.346 0.000 2.449 142 C HA -0.069 4.390 4.460 -0.001 0.000 0.283 142 C C 1.996 176.974 174.990 -0.020 0.000 1.453 142 C CA 0.636 59.639 59.018 -0.027 0.000 1.779 142 C CB -0.532 27.191 27.740 -0.027 0.000 1.779 142 C HN 0.597 nan 8.230 nan 0.000 0.546 143 D N 0.897 121.243 120.400 -0.089 0.000 2.310 143 D HA -0.062 4.577 4.640 -0.001 0.000 0.212 143 D C 0.585 176.875 176.300 -0.016 0.000 0.965 143 D CA 0.687 54.654 54.000 -0.056 0.000 0.879 143 D CB -0.154 40.600 40.800 -0.077 0.000 0.921 143 D HN 0.420 nan 8.370 nan 0.000 0.510 144 I N 0.874 121.461 120.570 0.028 0.000 2.342 144 I HA 0.105 4.274 4.170 -0.001 0.000 0.291 144 I C 0.706 176.910 176.117 0.144 0.000 1.010 144 I CA -0.667 60.693 61.300 0.100 0.000 1.308 144 I CB 1.400 39.520 38.000 0.200 0.000 1.400 144 I HN -0.286 nan 8.210 nan 0.000 0.488 145 K N 6.099 126.528 120.400 0.048 0.000 2.187 145 K HA 0.168 4.487 4.320 -0.001 0.000 0.242 145 K C 0.085 176.736 176.600 0.085 0.000 1.179 145 K CA -0.201 56.077 56.287 -0.015 0.000 1.097 145 K CB 0.255 32.610 32.500 -0.241 0.000 1.634 145 K HN 0.777 nan 8.250 nan 0.000 0.335 146 S N 1.856 117.689 115.700 0.222 0.000 2.745 146 S HA 0.291 4.760 4.470 -0.001 0.000 0.292 146 S C 0.967 175.714 174.600 0.245 0.000 1.133 146 S CA -0.905 57.425 58.200 0.217 0.000 0.998 146 S CB 0.916 64.212 63.200 0.159 0.000 1.087 146 S HN 0.510 nan 8.310 nan 0.000 0.551 147 L N 0.624 121.926 121.223 0.133 0.000 2.610 147 L HA 0.165 4.504 4.340 -0.001 0.000 0.232 147 L C 0.810 177.648 176.870 -0.053 0.000 1.149 147 L CA 0.198 55.056 54.840 0.031 0.000 0.872 147 L CB -0.740 41.337 42.059 0.030 0.000 0.992 147 L HN 0.659 nan 8.230 nan 0.000 0.447 148 N N 1.279 119.909 118.700 -0.116 0.000 2.605 148 N HA 0.134 4.873 4.740 -0.001 0.000 0.258 148 N C 0.306 175.712 175.510 -0.174 0.000 1.156 148 N CA -0.027 52.883 53.050 -0.232 0.000 1.008 148 N CB 0.552 38.728 38.487 -0.519 0.000 1.354 148 N HN 0.318 nan 8.380 nan 0.000 0.509 149 L N 2.146 123.303 121.223 -0.109 0.000 2.959 149 L HA 0.106 4.445 4.340 -0.001 0.000 0.259 149 L C 1.538 178.368 176.870 -0.067 0.000 1.185 149 L CA -0.066 54.737 54.840 -0.062 0.000 0.998 149 L CB 0.328 42.355 42.059 -0.054 0.000 1.337 149 L HN 0.391 nan 8.230 nan 0.000 0.555 150 L N 0.526 121.696 121.223 -0.087 0.000 2.141 150 L HA 0.038 4.377 4.340 -0.001 0.000 0.209 150 L C 2.224 179.063 176.870 -0.051 0.000 1.094 150 L CA 2.028 56.825 54.840 -0.072 0.000 0.763 150 L CB -0.723 41.288 42.059 -0.081 0.000 0.908 150 L HN 0.191 nan 8.230 nan 0.000 0.437 151 G N -1.031 107.743 108.800 -0.043 0.000 2.418 151 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.217 151 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.217 151 G C 1.598 176.488 174.900 -0.016 0.000 1.158 151 G CA 0.762 45.849 45.100 -0.021 0.000 0.771 151 G HN 0.594 nan 8.290 nan 0.000 0.545 152 A N 0.047 122.860 122.820 -0.011 0.000 1.930 152 A HA 0.125 4.444 4.320 -0.001 0.000 0.217 152 A C 2.597 180.166 177.584 -0.026 0.000 1.175 152 A CA 1.653 53.685 52.037 -0.008 0.000 0.627 152 A CB -0.575 18.430 19.000 0.008 0.000 0.815 152 A HN 0.240 nan 8.150 nan 0.000 0.443 153 V N 0.242 120.133 119.914 -0.038 0.000 2.255 153 V HA -0.296 3.823 4.120 -0.001 0.000 0.247 153 V C 2.586 178.656 176.094 -0.040 0.000 1.051 153 V CA 2.202 64.472 62.300 -0.050 0.000 1.018 153 V CB -0.750 31.037 31.823 -0.060 0.000 0.641 153 V HN 0.598 nan 8.190 nan 0.000 0.445 154 L N -0.205 120.999 121.223 -0.031 0.000 2.093 154 L HA -0.133 4.206 4.340 -0.001 0.000 0.208 154 L C 2.683 179.547 176.870 -0.010 0.000 1.085 154 L CA 1.442 56.270 54.840 -0.020 0.000 0.755 154 L CB -0.799 41.249 42.059 -0.019 0.000 0.904 154 L HN 0.364 nan 8.230 nan 0.000 0.435 155 A N 0.223 123.037 122.820 -0.009 0.000 1.873 155 A HA -0.239 4.080 4.320 -0.001 0.000 0.215 155 A C 2.324 179.909 177.584 0.001 0.000 1.186 155 A CA 1.910 53.948 52.037 0.001 0.000 0.616 155 A CB -0.378 18.623 19.000 0.001 0.000 0.823 155 A HN 0.218 nan 8.150 nan 0.000 0.442 156 K N -0.379 120.011 120.400 -0.017 0.000 2.057 156 K HA -0.205 4.114 4.320 -0.001 0.000 0.207 156 K C 2.240 178.837 176.600 -0.005 0.000 1.049 156 K CA 1.922 58.190 56.287 -0.031 0.000 0.931 156 K CB -0.289 32.168 32.500 -0.070 0.000 0.714 156 K HN 0.422 nan 8.250 nan 0.000 0.440 157 Q N 1.095 120.889 119.800 -0.010 0.000 2.061 157 Q HA -0.201 4.138 4.340 -0.001 0.000 0.204 157 Q C 1.921 177.960 176.000 0.065 0.000 0.984 157 Q CA 2.310 58.126 55.803 0.022 0.000 0.846 157 Q CB -0.321 28.417 28.738 -0.001 0.000 0.902 157 Q HN 0.526 nan 8.270 nan 0.000 0.421 158 E N -0.882 119.342 120.200 0.040 0.000 2.085 158 E HA -0.239 4.110 4.350 -0.001 0.000 0.194 158 E C 1.759 178.390 176.600 0.051 0.000 0.994 158 E CA 1.251 57.677 56.400 0.043 0.000 0.801 158 E CB -0.328 29.392 29.700 0.034 0.000 0.743 158 E HN 0.454 nan 8.360 nan 0.000 0.453 159 A N 1.034 123.885 122.820 0.052 0.000 1.883 159 A HA -0.254 4.065 4.320 -0.001 0.000 0.217 159 A C 2.214 179.844 177.584 0.077 0.000 1.186 159 A CA 1.787 53.856 52.037 0.052 0.000 0.624 159 A CB -1.086 17.936 19.000 0.036 0.000 0.822 159 A HN 0.551 nan 8.150 nan 0.000 0.444 160 H N -0.370 118.692 119.070 -0.013 0.000 2.387 160 H HA -0.104 4.451 4.556 -0.001 0.000 0.299 160 H C 1.862 177.192 175.328 0.003 0.000 1.099 160 H CA 1.842 57.886 56.048 -0.007 0.000 1.315 160 H CB 0.103 29.854 29.762 -0.019 0.000 1.380 160 H HN 0.652 nan 8.280 nan 0.000 0.513 161 E N 0.226 120.453 120.200 0.046 0.000 2.274 161 E HA -0.084 4.266 4.350 -0.001 0.000 0.194 161 E C 1.535 178.120 176.600 -0.025 0.000 0.996 161 E CA 0.568 56.965 56.400 -0.005 0.000 0.840 161 E CB 0.233 29.952 29.700 0.031 0.000 0.772 161 E HN 0.391 nan 8.360 nan 0.000 0.491 162 K N -0.552 119.842 120.400 -0.010 0.000 2.417 162 K HA 0.118 4.437 4.320 -0.001 0.000 0.196 162 K C 0.677 177.264 176.600 -0.021 0.000 1.023 162 K CA 0.384 56.666 56.287 -0.008 0.000 1.122 162 K CB 0.915 33.420 32.500 0.010 0.000 0.850 162 K HN 0.170 nan 8.250 nan 0.000 0.521 163 G N 1.227 109.995 108.800 -0.053 0.000 2.160 163 G HA2 -0.286 3.674 3.960 -0.001 0.000 0.251 163 G HA3 -0.286 3.674 3.960 -0.001 0.000 0.251 163 G C 0.126 175.027 174.900 0.002 0.000 1.008 163 G CA -0.021 45.049 45.100 -0.051 0.000 0.724 163 G HN 0.358 nan 8.290 nan 0.000 0.514 164 C N -1.161 118.153 119.300 0.024 0.000 2.366 164 C HA 0.576 5.035 4.460 -0.001 0.000 0.345 164 C C 1.575 176.642 174.990 0.127 0.000 1.209 164 C CA -0.133 58.926 59.018 0.069 0.000 2.050 164 C CB 0.995 28.761 27.740 0.043 0.000 2.359 164 C HN 0.421 nan 8.230 nan 0.000 0.527 165 Y N 1.040 121.361 120.300 0.034 0.000 2.286 165 Y HA 0.078 4.627 4.550 -0.001 0.000 0.293 165 Y C 0.996 176.931 175.900 0.058 0.000 1.124 165 Y CA 1.739 59.872 58.100 0.055 0.000 1.178 165 Y CB 0.160 38.647 38.460 0.046 0.000 1.010 165 Y HN 0.773 nan 8.280 nan 0.000 0.536 166 E N -0.012 120.229 120.200 0.068 0.000 2.356 166 E HA 0.597 4.946 4.350 -0.001 0.000 0.275 166 E C -1.626 174.990 176.600 0.026 0.000 0.904 166 E CA -0.694 55.703 56.400 -0.005 0.000 0.757 166 E CB 1.693 31.449 29.700 0.093 0.000 1.232 166 E HN 0.169 nan 8.360 nan 0.000 0.442 167 A N 4.562 127.391 122.820 0.015 0.000 2.260 167 A HA 0.602 4.921 4.320 -0.001 0.000 0.308 167 A C -0.415 177.209 177.584 0.066 0.000 1.254 167 A CA -0.540 51.520 52.037 0.039 0.000 0.874 167 A CB 0.040 19.061 19.000 0.035 0.000 1.153 167 A HN 0.613 nan 8.150 nan 0.000 0.527 168 I N 3.873 124.503 120.570 0.100 0.000 2.312 168 I HA 0.196 4.365 4.170 -0.001 0.000 0.291 168 I C -0.261 176.014 176.117 0.264 0.000 1.031 168 I CA -0.052 61.351 61.300 0.172 0.000 1.293 168 I CB 0.915 39.032 38.000 0.195 0.000 1.403 168 I HN 0.527 nan 8.210 nan 0.000 0.484 169 L N 6.930 128.242 121.223 0.148 0.000 2.379 169 L HA 0.492 4.832 4.340 -0.001 0.000 0.269 169 L C -0.458 176.465 176.870 0.090 0.000 1.084 169 L CA -0.698 54.188 54.840 0.077 0.000 0.802 169 L CB 0.950 43.001 42.059 -0.013 0.000 1.175 169 L HN 0.667 nan 8.230 nan 0.000 0.448 170 H N -0.607 118.443 119.070 -0.034 0.000 2.974 170 H HA 0.523 5.078 4.556 -0.002 0.000 0.366 170 H C -1.249 174.029 175.328 -0.084 0.000 1.155 170 H CA -1.139 54.849 56.048 -0.099 0.000 1.186 170 H CB 1.167 30.822 29.762 -0.179 0.000 1.799 170 H HN 0.292 nan 8.280 nan 0.000 0.541 171 R N 2.609 123.086 120.500 -0.039 0.000 2.233 171 R HA 0.181 4.520 4.340 -0.001 0.000 0.334 171 R C -0.279 176.037 176.300 0.028 0.000 1.037 171 R CA -0.677 55.393 56.100 -0.050 0.000 0.920 171 R CB 0.151 30.425 30.300 -0.044 0.000 1.137 171 R HN 0.973 nan 8.270 nan 0.000 0.492 172 N N 2.333 121.069 118.700 0.059 0.000 2.714 172 N HA -0.282 4.458 4.740 -0.001 0.000 0.253 172 N C -0.725 174.831 175.510 0.077 0.000 1.024 172 N CA 1.239 54.338 53.050 0.082 0.000 0.726 172 N CB -1.152 37.353 38.487 0.029 0.000 0.908 172 N HN 0.946 nan 8.380 nan 0.000 0.542 173 N N -3.371 115.434 118.700 0.175 0.000 2.936 173 N HA -0.186 4.553 4.740 -0.001 0.000 0.236 173 N C -1.096 174.291 175.510 -0.205 0.000 0.930 173 N CA 1.609 54.529 53.050 -0.217 0.000 0.966 173 N CB -1.003 37.306 38.487 -0.297 0.000 1.090 173 N HN 0.480 nan 8.380 nan 0.000 0.592 174 T N 1.114 115.633 114.554 -0.059 0.000 2.728 174 T HA 0.407 4.756 4.350 -0.001 0.000 0.296 174 T C 0.464 175.116 174.700 -0.080 0.000 0.940 174 T CA -0.449 61.602 62.100 -0.081 0.000 1.013 174 T CB 1.402 70.252 68.868 -0.030 0.000 0.912 174 T HN -0.026 nan 8.240 nan 0.000 0.484 175 V N 5.181 124.983 119.914 -0.186 0.000 2.540 175 V HA 0.102 4.221 4.120 -0.001 0.000 0.297 175 V C 1.598 177.561 176.094 -0.218 0.000 1.024 175 V CA 0.512 62.694 62.300 -0.198 0.000 1.105 175 V CB 0.508 32.156 31.823 -0.292 0.000 0.938 175 V HN 1.160 nan 8.190 nan 0.000 0.482 176 T N 2.363 116.799 114.554 -0.197 0.000 3.587 176 T HA 0.327 4.677 4.350 -0.001 0.000 0.221 176 T C 0.310 174.836 174.700 -0.290 0.000 0.921 176 T CA 0.337 62.211 62.100 -0.377 0.000 1.426 176 T CB 0.316 68.971 68.868 -0.354 0.000 1.340 176 T HN 0.766 nan 8.240 nan 0.000 0.423 177 E N -0.101 119.998 120.200 -0.167 0.000 2.421 177 E HA 0.605 4.954 4.350 -0.001 0.000 0.265 177 E C -0.464 176.127 176.600 -0.015 0.000 0.990 177 E CA -1.416 54.929 56.400 -0.093 0.000 0.874 177 E CB 0.700 30.343 29.700 -0.095 0.000 1.646 177 E HN 0.508 nan 8.360 nan 0.000 0.451 178 G N -0.315 108.497 108.800 0.020 0.000 2.502 178 G HA2 0.304 4.263 3.960 -0.001 0.000 0.305 178 G HA3 0.304 4.263 3.960 -0.001 0.000 0.305 178 G C 0.763 175.679 174.900 0.027 0.000 1.190 178 G CA -0.065 45.061 45.100 0.044 0.000 0.933 178 G HN 0.539 nan 8.290 nan 0.000 0.503 179 S N -1.207 114.505 115.700 0.021 0.000 2.419 179 S HA -0.109 4.360 4.470 -0.001 0.000 0.233 179 S C 1.456 176.066 174.600 0.016 0.000 1.016 179 S CA 1.494 59.700 58.200 0.011 0.000 0.974 179 S CB -0.147 63.050 63.200 -0.005 0.000 0.786 179 S HN 1.338 nan 8.310 nan 0.000 0.492 180 S N 0.090 115.800 115.700 0.017 0.000 2.825 180 S HA 0.586 5.055 4.470 -0.001 0.000 0.242 180 S C -0.250 174.387 174.600 0.062 0.000 0.980 180 S CA -0.111 58.112 58.200 0.038 0.000 1.107 180 S CB 0.083 63.295 63.200 0.019 0.000 1.172 180 S HN 0.818 nan 8.310 nan 0.000 0.483 181 S N 0.388 116.131 115.700 0.072 0.000 2.643 181 S HA 0.625 5.095 4.470 -0.001 0.000 0.270 181 S C -1.358 173.298 174.600 0.093 0.000 1.166 181 S CA -0.998 57.269 58.200 0.111 0.000 0.815 181 S CB 0.464 63.754 63.200 0.150 0.000 1.139 181 S HN 0.366 nan 8.310 nan 0.000 0.472 182 N N -0.734 118.045 118.700 0.132 0.000 2.472 182 N HA 0.719 5.459 4.740 -0.001 0.000 0.289 182 N C -1.467 174.098 175.510 0.093 0.000 1.156 182 N CA -0.745 52.344 53.050 0.066 0.000 0.940 182 N CB 1.691 40.215 38.487 0.062 0.000 1.200 182 N HN 0.509 nan 8.380 nan 0.000 0.511 183 V N 1.959 121.835 119.914 -0.062 0.000 2.487 183 V HA 0.508 4.627 4.120 -0.001 0.000 0.298 183 V C -1.116 174.890 176.094 -0.147 0.000 1.028 183 V CA -0.587 61.718 62.300 0.008 0.000 0.860 183 V CB 0.570 32.428 31.823 0.058 0.000 0.991 183 V HN 0.504 nan 8.190 nan 0.000 0.427 184 F N 1.859 121.681 119.950 -0.213 0.000 2.532 184 F HA 0.850 5.376 4.527 -0.001 0.000 0.321 184 F C 0.698 176.335 175.800 -0.271 0.000 1.089 184 F CA -0.515 57.293 58.000 -0.320 0.000 0.926 184 F CB 2.415 40.800 39.000 -1.025 0.000 1.168 184 F HN 0.595 nan 8.300 nan 0.000 0.459 185 G N 2.150 110.973 108.800 0.038 0.000 2.481 185 G HA2 0.773 4.732 3.960 -0.001 0.000 0.315 185 G HA3 0.773 4.732 3.960 -0.001 0.000 0.315 185 G C -1.581 173.333 174.900 0.023 0.000 1.231 185 G CA -0.698 44.314 45.100 -0.146 0.000 0.968 185 G HN 0.546 nan 8.290 nan 0.000 0.482 186 I N 0.517 121.117 120.570 0.050 0.000 2.465 186 I HA 0.510 4.680 4.170 -0.001 0.000 0.291 186 I C -0.310 175.854 176.117 0.078 0.000 1.014 186 I CA -0.725 60.634 61.300 0.099 0.000 1.093 186 I CB 2.497 40.574 38.000 0.129 0.000 1.267 186 I HN 0.299 nan 8.210 nan 0.000 0.431 187 K N 5.230 125.705 120.400 0.125 0.000 2.535 187 K HA 0.248 4.567 4.320 -0.001 0.000 0.250 187 K C -1.180 175.464 176.600 0.074 0.000 0.948 187 K CA -0.462 55.877 56.287 0.088 0.000 0.796 187 K CB 1.276 33.797 32.500 0.036 0.000 1.216 187 K HN 0.598 nan 8.250 nan 0.000 0.432 188 D N 3.082 123.510 120.400 0.046 0.000 2.708 188 D HA -0.186 4.454 4.640 -0.001 0.000 0.236 188 D C 0.606 176.864 176.300 -0.070 0.000 1.146 188 D CA 1.910 55.928 54.000 0.030 0.000 0.662 188 D CB -1.188 39.635 40.800 0.039 0.000 1.059 188 D HN 1.097 nan 8.370 nan 0.000 0.428 189 G N -0.804 107.872 108.800 -0.207 0.000 2.166 189 G HA2 -0.332 3.627 3.960 -0.001 0.000 0.260 189 G HA3 -0.332 3.627 3.960 -0.001 0.000 0.260 189 G C 0.396 174.843 174.900 -0.755 0.000 0.986 189 G CA 0.522 45.159 45.100 -0.771 0.000 0.683 189 G HN 0.579 nan 8.290 nan 0.000 0.527 190 I N -0.116 120.205 120.570 -0.416 0.000 2.493 190 I HA 0.564 4.733 4.170 -0.001 0.000 0.298 190 I C -0.013 175.837 176.117 -0.446 0.000 0.998 190 I CA -1.214 59.822 61.300 -0.441 0.000 1.137 190 I CB 1.746 39.498 38.000 -0.414 0.000 1.310 190 I HN 0.039 nan 8.210 nan 0.000 0.445 191 L N 7.247 128.210 121.223 -0.433 0.000 2.282 191 L HA 0.465 4.804 4.340 -0.001 0.000 0.288 191 L C -1.422 175.277 176.870 -0.286 0.000 1.033 191 L CA 0.030 54.759 54.840 -0.185 0.000 0.807 191 L CB 0.515 42.572 42.059 -0.005 0.000 1.209 191 L HN 0.292 nan 8.230 nan 0.000 0.423 192 Y N 2.938 123.293 120.300 0.091 0.000 2.429 192 Y HA 0.754 5.304 4.550 -0.001 0.000 0.342 192 Y C 0.341 176.371 175.900 0.217 0.000 1.004 192 Y CA -0.607 57.570 58.100 0.128 0.000 1.075 192 Y CB 2.399 40.896 38.460 0.062 0.000 1.214 192 Y HN 0.606 nan 8.280 nan 0.000 0.455 193 T N 1.248 115.964 114.554 0.270 0.000 2.957 193 T HA 0.130 4.479 4.350 -0.001 0.000 0.336 193 T C -1.717 172.951 174.700 -0.054 0.000 1.462 193 T CA -0.693 61.383 62.100 -0.040 0.000 1.073 193 T CB 0.610 69.062 68.868 -0.694 0.000 1.319 193 T HN 0.755 nan 8.240 nan 0.000 0.485 194 H N 4.504 123.420 119.070 -0.256 0.000 2.928 194 H HA 0.223 4.779 4.556 -0.002 0.000 0.338 194 H C -2.179 173.062 175.328 -0.146 0.000 1.047 194 H CA -0.642 55.276 56.048 -0.217 0.000 1.435 194 H CB 1.089 30.690 29.762 -0.267 0.000 1.428 194 H HN 0.353 nan 8.280 nan 0.000 0.590 195 P HA 0.039 nan 4.420 nan 0.000 0.270 195 P C -1.058 176.297 177.300 0.091 0.000 1.223 195 P CA -0.415 62.656 63.100 -0.048 0.000 0.785 195 P CB 0.456 32.077 31.700 -0.132 0.000 0.923 196 A N 2.366 125.208 122.820 0.037 0.000 2.807 196 A HA 0.276 4.595 4.320 -0.001 0.000 0.307 196 A C 0.602 178.198 177.584 0.019 0.000 1.532 196 A CA -0.343 51.713 52.037 0.032 0.000 1.215 196 A CB -1.445 17.561 19.000 0.010 0.000 1.127 196 A HN 0.671 nan 8.150 nan 0.000 0.543 197 N N 0.850 119.573 118.700 0.039 0.000 3.124 197 N HA 0.150 4.889 4.740 -0.001 0.000 0.350 197 N C 0.633 176.126 175.510 -0.029 0.000 1.411 197 N CA -0.371 52.683 53.050 0.006 0.000 0.729 197 N CB -0.038 38.460 38.487 0.018 0.000 1.379 197 N HN 0.232 nan 8.380 nan 0.000 0.599 198 N N -0.663 118.003 118.700 -0.057 0.000 2.571 198 N HA -0.063 4.676 4.740 -0.001 0.000 0.189 198 N C 0.409 175.837 175.510 -0.135 0.000 1.154 198 N CA 0.610 53.590 53.050 -0.116 0.000 0.907 198 N CB -0.214 38.184 38.487 -0.147 0.000 0.977 198 N HN 0.425 nan 8.380 nan 0.000 0.449 199 M N 0.603 120.140 119.600 -0.105 0.000 2.509 199 M HA 0.298 4.777 4.480 -0.001 0.000 0.250 199 M C 0.939 177.108 176.300 -0.218 0.000 1.132 199 M CA 0.281 55.482 55.300 -0.164 0.000 1.080 199 M CB -0.153 32.336 32.600 -0.185 0.000 1.408 199 M HN 0.234 nan 8.290 nan 0.000 0.484 200 I N -3.377 117.089 120.570 -0.173 0.000 3.095 200 I HA 0.442 4.611 4.170 -0.001 0.000 0.310 200 I C -0.981 175.092 176.117 -0.073 0.000 1.196 200 I CA -1.130 60.081 61.300 -0.149 0.000 0.985 200 I CB 2.360 40.240 38.000 -0.199 0.000 1.250 200 I HN -0.209 nan 8.210 nan 0.000 0.446 201 L N 2.964 124.161 121.223 -0.043 0.000 2.367 201 L HA 0.293 4.632 4.340 -0.001 0.000 0.275 201 L C 0.364 177.221 176.870 -0.022 0.000 1.129 201 L CA -0.300 54.526 54.840 -0.023 0.000 0.839 201 L CB 1.019 43.075 42.059 -0.006 0.000 1.133 201 L HN 0.762 nan 8.230 nan 0.000 0.453 202 K N 4.253 124.640 120.400 -0.021 0.000 2.110 202 K HA 0.165 4.484 4.320 -0.001 0.000 0.260 202 K C 0.289 176.888 176.600 -0.002 0.000 1.126 202 K CA -0.285 55.997 56.287 -0.008 0.000 1.005 202 K CB 0.082 32.575 32.500 -0.013 0.000 1.336 202 K HN 0.794 nan 8.250 nan 0.000 0.369 203 G N 3.492 112.310 108.800 0.030 0.000 2.414 203 G HA2 -0.031 3.928 3.960 -0.001 0.000 0.236 203 G HA3 -0.031 3.928 3.960 -0.001 0.000 0.236 203 G C 1.084 176.013 174.900 0.047 0.000 1.293 203 G CA -0.679 44.454 45.100 0.055 0.000 0.869 203 G HN 0.535 nan 8.290 nan 0.000 0.556 204 I N 2.061 122.624 120.570 -0.011 0.000 2.226 204 I HA -0.135 4.034 4.170 -0.001 0.000 0.245 204 I C 2.847 179.037 176.117 0.122 0.000 1.100 204 I CA 1.437 62.703 61.300 -0.056 0.000 1.374 204 I CB -1.521 36.269 38.000 -0.350 0.000 1.057 204 I HN 0.461 nan 8.210 nan 0.000 0.413 205 T N 0.730 115.418 114.554 0.224 0.000 2.777 205 T HA -0.184 4.165 4.350 -0.001 0.000 0.266 205 T C 2.034 176.921 174.700 0.313 0.000 1.040 205 T CA 1.210 63.509 62.100 0.332 0.000 1.141 205 T CB -0.280 68.773 68.868 0.308 0.000 0.868 205 T HN 0.290 nan 8.240 nan 0.000 0.444 206 R N 1.185 121.880 120.500 0.326 0.000 2.112 206 R HA -0.199 4.140 4.340 -0.001 0.000 0.242 206 R C 1.768 178.292 176.300 0.374 0.000 1.137 206 R CA 2.239 58.622 56.100 0.471 0.000 0.944 206 R CB -0.394 30.108 30.300 0.335 0.000 0.857 206 R HN 0.268 nan 8.270 nan 0.000 0.435 207 D N -0.240 120.299 120.400 0.231 0.000 2.144 207 D HA -0.103 4.536 4.640 -0.001 0.000 0.200 207 D C 1.976 178.377 176.300 0.168 0.000 0.978 207 D CA 1.081 55.181 54.000 0.167 0.000 0.833 207 D CB -0.138 40.713 40.800 0.085 0.000 0.961 207 D HN 0.107 nan 8.370 nan 0.000 0.470 208 V N 0.528 120.562 119.914 0.200 0.000 2.343 208 V HA -0.202 3.918 4.120 -0.001 0.000 0.247 208 V C 2.577 178.821 176.094 0.249 0.000 1.051 208 V CA 1.031 63.472 62.300 0.236 0.000 1.036 208 V CB -0.403 31.645 31.823 0.374 0.000 0.654 208 V HN 0.076 nan 8.190 nan 0.000 0.451 209 V N -0.268 119.788 119.914 0.237 0.000 2.358 209 V HA -0.229 3.890 4.120 -0.001 0.000 0.246 209 V C 2.171 178.323 176.094 0.098 0.000 1.047 209 V CA 2.017 64.384 62.300 0.111 0.000 1.035 209 V CB -0.439 31.318 31.823 -0.109 0.000 0.658 209 V HN 0.441 nan 8.190 nan 0.000 0.452 210 I N 0.487 121.160 120.570 0.171 0.000 2.226 210 I HA -0.263 3.906 4.170 -0.001 0.000 0.245 210 I C 2.671 178.858 176.117 0.116 0.000 1.100 210 I CA 1.535 62.938 61.300 0.172 0.000 1.374 210 I CB -0.580 37.546 38.000 0.211 0.000 1.057 210 I HN 0.297 nan 8.210 nan 0.000 0.413 211 A N -0.097 122.791 122.820 0.113 0.000 1.908 211 A HA -0.252 4.067 4.320 -0.001 0.000 0.218 211 A C 2.461 180.094 177.584 0.083 0.000 1.181 211 A CA 1.926 54.015 52.037 0.087 0.000 0.627 211 A CB -1.281 17.768 19.000 0.081 0.000 0.818 211 A HN 0.549 nan 8.150 nan 0.000 0.445 212 C N -1.088 118.273 119.300 0.102 0.000 2.413 212 C HA -0.000 4.459 4.460 -0.001 0.000 0.276 212 C C 3.330 178.371 174.990 0.086 0.000 1.248 212 C CA 0.882 59.957 59.018 0.095 0.000 1.742 212 C CB -1.381 26.432 27.740 0.121 0.000 2.017 212 C HN 0.707 nan 8.230 nan 0.000 0.481 213 A N 1.227 124.096 122.820 0.083 0.000 1.902 213 A HA -0.171 4.148 4.320 -0.001 0.000 0.217 213 A C 1.904 179.526 177.584 0.064 0.000 1.181 213 A CA 1.939 54.023 52.037 0.077 0.000 0.623 213 A CB -0.594 18.444 19.000 0.063 0.000 0.818 213 A HN 0.652 nan 8.150 nan 0.000 0.443 214 N N 0.166 118.900 118.700 0.057 0.000 2.104 214 N HA -0.157 4.582 4.740 -0.001 0.000 0.190 214 N C 1.602 177.141 175.510 0.048 0.000 1.024 214 N CA 1.675 54.751 53.050 0.044 0.000 0.853 214 N CB -0.506 38.006 38.487 0.042 0.000 1.008 214 N HN 0.678 nan 8.380 nan 0.000 0.424 215 E N 0.393 120.625 120.200 0.054 0.000 2.153 215 E HA -0.111 4.239 4.350 -0.001 0.000 0.194 215 E C 1.556 178.191 176.600 0.059 0.000 0.988 215 E CA 0.837 57.267 56.400 0.050 0.000 0.811 215 E CB -0.119 29.609 29.700 0.047 0.000 0.746 215 E HN 0.579 nan 8.360 nan 0.000 0.466 216 I N -2.170 118.449 120.570 0.081 0.000 3.861 216 I HA 0.165 4.335 4.170 -0.001 0.000 0.329 216 I C -0.399 175.800 176.117 0.137 0.000 1.321 216 I CA -0.298 61.068 61.300 0.110 0.000 1.126 216 I CB 0.156 38.240 38.000 0.141 0.000 1.018 216 I HN -0.114 nan 8.210 nan 0.000 0.407 217 N N 2.206 120.962 118.700 0.092 0.000 2.735 217 N HA -0.217 4.523 4.740 -0.001 0.000 0.248 217 N C -0.145 175.405 175.510 0.065 0.000 1.083 217 N CA 1.101 54.196 53.050 0.074 0.000 0.703 217 N CB -1.055 37.477 38.487 0.076 0.000 1.005 217 N HN 0.664 nan 8.380 nan 0.000 0.550 218 M N 1.010 120.633 119.600 0.038 0.000 2.113 218 M HA 0.301 4.781 4.480 -0.001 0.000 0.352 218 M C -2.316 173.903 176.300 -0.135 0.000 1.170 218 M CA -1.267 53.960 55.300 -0.120 0.000 1.053 218 M CB 1.110 33.623 32.600 -0.145 0.000 1.601 218 M HN -0.232 nan 8.290 nan 0.000 0.459 219 P HA 0.085 nan 4.420 nan 0.000 0.265 219 P C -1.336 175.848 177.300 -0.192 0.000 1.193 219 P CA -0.228 62.776 63.100 -0.161 0.000 0.765 219 P CB 0.554 32.145 31.700 -0.181 0.000 0.823 220 V N 4.809 124.646 119.914 -0.129 0.000 2.495 220 V HA 0.366 4.485 4.120 -0.001 0.000 0.298 220 V C 0.143 176.159 176.094 -0.130 0.000 1.031 220 V CA -0.454 61.778 62.300 -0.114 0.000 0.871 220 V CB 1.716 33.536 31.823 -0.004 0.000 0.988 220 V HN 0.412 nan 8.190 nan 0.000 0.432 221 K N 3.623 123.905 120.400 -0.196 0.000 2.535 221 K HA 0.415 4.734 4.320 -0.001 0.000 0.253 221 K C -0.619 175.988 176.600 0.011 0.000 0.953 221 K CA -0.419 55.803 56.287 -0.108 0.000 0.863 221 K CB 2.162 34.575 32.500 -0.145 0.000 1.111 221 K HN 0.663 nan 8.250 nan 0.000 0.431 222 E N 4.274 124.486 120.200 0.020 0.000 1.892 222 E HA 0.125 4.474 4.350 -0.001 0.000 0.271 222 E C -0.097 176.504 176.600 0.001 0.000 1.146 222 E CA -0.084 56.327 56.400 0.018 0.000 1.096 222 E CB -0.229 29.469 29.700 -0.003 0.000 1.155 222 E HN 0.468 nan 8.360 nan 0.000 0.458 223 I N -1.633 118.977 120.570 0.067 0.000 2.730 223 I HA 0.629 4.798 4.170 -0.001 0.000 0.298 223 I C -2.850 173.269 176.117 0.004 0.000 1.089 223 I CA -3.236 58.073 61.300 0.015 0.000 1.041 223 I CB 2.361 40.413 38.000 0.086 0.000 1.235 223 I HN -0.074 nan 8.210 nan 0.000 0.423 224 P HA 0.382 nan 4.420 nan 0.000 0.276 224 P C -1.274 175.985 177.300 -0.069 0.000 1.244 224 P CA 0.011 62.964 63.100 -0.246 0.000 0.801 224 P CB 0.541 32.040 31.700 -0.334 0.000 1.006 225 F N -2.272 117.641 119.950 -0.061 0.000 2.603 225 F HA 0.721 5.247 4.527 -0.001 0.000 0.317 225 F C 0.228 175.973 175.800 -0.092 0.000 1.066 225 F CA -1.159 56.783 58.000 -0.097 0.000 0.941 225 F CB 0.456 39.371 39.000 -0.142 0.000 1.291 225 F HN 0.270 nan 8.300 nan 0.000 0.472 226 T N -2.826 111.785 114.554 0.094 0.000 2.874 226 T HA 0.265 4.614 4.350 -0.001 0.000 0.281 226 T C 1.256 175.872 174.700 -0.141 0.000 0.994 226 T CA 0.147 62.194 62.100 -0.089 0.000 1.015 226 T CB 1.178 69.988 68.868 -0.096 0.000 1.028 226 T HN 0.965 nan 8.240 nan 0.000 0.523 227 T N -0.599 113.636 114.554 -0.530 0.000 2.699 227 T HA -0.278 4.072 4.350 -0.001 0.000 0.268 227 T C 1.609 176.035 174.700 -0.457 0.000 1.036 227 T CA 1.685 63.259 62.100 -0.876 0.000 1.147 227 T CB -0.958 66.910 68.868 -1.668 0.000 0.862 227 T HN 0.789 nan 8.240 nan 0.000 0.446 228 H N 1.468 120.437 119.070 -0.168 0.000 2.357 228 H HA 0.097 4.652 4.556 -0.001 0.000 0.301 228 H C 2.365 177.687 175.328 -0.010 0.000 1.082 228 H CA 1.592 57.602 56.048 -0.064 0.000 1.342 228 H CB -0.378 29.342 29.762 -0.069 0.000 1.389 228 H HN 0.587 nan 8.280 nan 0.000 0.511 229 E N 0.879 121.128 120.200 0.082 0.000 2.106 229 E HA -0.074 4.275 4.350 -0.001 0.000 0.192 229 E C 2.495 179.090 176.600 -0.008 0.000 0.984 229 E CA 0.818 57.233 56.400 0.024 0.000 0.806 229 E CB -0.013 29.690 29.700 0.006 0.000 0.750 229 E HN 0.403 nan 8.360 nan 0.000 0.458 230 A N 1.106 123.983 122.820 0.095 0.000 1.908 230 A HA -0.189 4.131 4.320 -0.001 0.000 0.218 230 A C 2.142 179.792 177.584 0.110 0.000 1.181 230 A CA 1.181 53.288 52.037 0.115 0.000 0.627 230 A CB -0.685 18.578 19.000 0.438 0.000 0.818 230 A HN 0.173 nan 8.150 nan 0.000 0.445 231 L N -1.299 120.026 121.223 0.169 0.000 2.362 231 L HA -0.123 4.217 4.340 -0.001 0.000 0.219 231 L C 1.918 178.829 176.870 0.068 0.000 1.134 231 L CA 1.252 56.178 54.840 0.142 0.000 0.807 231 L CB -0.206 41.961 42.059 0.181 0.000 0.927 231 L HN 0.333 nan 8.230 nan 0.000 0.447 232 K N -1.129 119.291 120.400 0.034 0.000 2.374 232 K HA 0.173 4.492 4.320 -0.001 0.000 0.196 232 K C 0.427 177.013 176.600 -0.023 0.000 1.023 232 K CA -0.267 56.024 56.287 0.007 0.000 1.103 232 K CB 0.358 32.857 32.500 -0.001 0.000 0.848 232 K HN 0.103 nan 8.250 nan 0.000 0.528 233 M N 1.498 121.071 119.600 -0.046 0.000 2.232 233 M HA -0.029 4.450 4.480 -0.001 0.000 0.321 233 M C 0.741 177.039 176.300 -0.004 0.000 1.101 233 M CA 0.665 55.923 55.300 -0.070 0.000 1.181 233 M CB 0.426 32.952 32.600 -0.123 0.000 1.432 233 M HN 0.025 nan 8.290 nan 0.000 0.457 234 D N 1.277 121.689 120.400 0.020 0.000 2.144 234 D HA -0.032 4.607 4.640 -0.001 0.000 0.200 234 D C -0.082 176.269 176.300 0.085 0.000 0.978 234 D CA 1.280 55.318 54.000 0.062 0.000 0.833 234 D CB 0.435 41.292 40.800 0.094 0.000 0.961 234 D HN 0.581 nan 8.370 nan 0.000 0.470 235 E N -0.720 119.537 120.200 0.094 0.000 2.392 235 E HA 0.589 4.938 4.350 -0.001 0.000 0.279 235 E C -1.254 175.420 176.600 0.122 0.000 0.964 235 E CA -0.748 55.734 56.400 0.136 0.000 0.777 235 E CB 2.631 32.459 29.700 0.213 0.000 1.249 235 E HN -0.157 nan 8.360 nan 0.000 0.449 236 L N 2.371 123.687 121.223 0.155 0.000 2.445 236 L HA 0.654 4.993 4.340 -0.001 0.000 0.262 236 L C -1.783 175.240 176.870 0.255 0.000 0.974 236 L CA -0.510 54.405 54.840 0.125 0.000 0.822 236 L CB 1.474 43.586 42.059 0.088 0.000 1.339 236 L HN 0.630 nan 8.230 nan 0.000 0.409 237 F N 2.906 122.956 119.950 0.167 0.000 2.662 237 F HA 0.874 5.401 4.527 -0.001 0.000 0.312 237 F C -1.087 174.849 175.800 0.226 0.000 1.113 237 F CA -1.155 56.930 58.000 0.141 0.000 0.951 237 F CB 1.090 40.129 39.000 0.065 0.000 1.344 237 F HN 0.303 nan 8.300 nan 0.000 0.462 238 V N -0.565 119.599 119.914 0.418 0.000 2.919 238 V HA 0.974 5.093 4.120 -0.001 0.000 0.316 238 V C -0.574 175.769 176.094 0.415 0.000 1.077 238 V CA -0.218 62.299 62.300 0.362 0.000 0.977 238 V CB 1.312 33.295 31.823 0.268 0.000 1.039 238 V HN 1.273 nan 8.190 nan 0.000 0.441 239 T N 0.179 114.959 114.554 0.376 0.000 2.893 239 T HA 0.890 5.240 4.350 -0.001 0.000 0.293 239 T C -0.338 174.503 174.700 0.235 0.000 1.027 239 T CA 0.109 62.386 62.100 0.297 0.000 0.988 239 T CB 1.426 70.519 68.868 0.376 0.000 1.043 239 T HN 2.091 nan 8.240 nan 0.000 0.461 240 S N 0.878 116.693 115.700 0.191 0.000 2.636 240 S HA 0.440 4.909 4.470 -0.001 0.000 0.268 240 S C 0.860 175.582 174.600 0.204 0.000 1.159 240 S CA -0.446 57.866 58.200 0.186 0.000 0.815 240 S CB 0.773 64.065 63.200 0.153 0.000 1.130 240 S HN 0.597 nan 8.310 nan 0.000 0.471 241 T N 1.379 116.060 114.554 0.212 0.000 2.759 241 T HA -0.087 4.262 4.350 -0.001 0.000 0.269 241 T C 1.960 176.776 174.700 0.193 0.000 1.042 241 T CA 2.491 64.740 62.100 0.249 0.000 1.140 241 T CB -0.744 68.228 68.868 0.172 0.000 0.864 241 T HN 0.968 nan 8.240 nan 0.000 0.455 242 T N -1.133 113.497 114.554 0.126 0.000 3.040 242 T HA 0.146 4.495 4.350 -0.001 0.000 0.252 242 T C 2.102 176.891 174.700 0.147 0.000 1.064 242 T CA 0.674 62.843 62.100 0.115 0.000 1.110 242 T CB -0.171 68.733 68.868 0.060 0.000 0.921 242 T HN 0.178 nan 8.240 nan 0.000 0.480 243 S N 0.797 116.594 115.700 0.163 0.000 2.496 243 S HA 0.161 4.631 4.470 -0.001 0.000 0.224 243 S C 0.730 175.374 174.600 0.073 0.000 0.996 243 S CA 0.408 58.710 58.200 0.170 0.000 0.927 243 S CB -0.263 63.091 63.200 0.256 0.000 0.774 243 S HN 0.743 nan 8.310 nan 0.000 0.524 244 E N 0.068 120.298 120.200 0.051 0.000 3.304 244 E HA -0.270 4.079 4.350 -0.001 0.000 0.365 244 E C -0.348 176.083 176.600 -0.282 0.000 1.512 244 E CA 1.455 57.755 56.400 -0.166 0.000 1.642 244 E CB -1.023 28.582 29.700 -0.158 0.000 1.738 244 E HN 0.319 nan 8.360 nan 0.000 0.483 245 I N 1.726 122.041 120.570 -0.426 0.000 2.347 245 I HA 0.178 4.348 4.170 -0.001 0.000 0.283 245 I C -0.388 175.616 176.117 -0.189 0.000 1.058 245 I CA -0.062 61.027 61.300 -0.352 0.000 1.202 245 I CB 1.213 38.826 38.000 -0.644 0.000 1.386 245 I HN 0.145 nan 8.210 nan 0.000 0.475 246 T N 7.448 121.995 114.554 -0.012 0.000 2.753 246 T HA 0.308 4.657 4.350 -0.001 0.000 0.297 246 T C -2.400 172.351 174.700 0.086 0.000 0.981 246 T CA -1.370 60.725 62.100 -0.009 0.000 0.956 246 T CB 0.890 69.739 68.868 -0.032 0.000 0.936 246 T HN 0.179 nan 8.240 nan 0.000 0.463 247 P HA 0.182 nan 4.420 nan 0.000 0.268 247 P C -0.820 176.535 177.300 0.092 0.000 1.205 247 P CA -0.352 62.813 63.100 0.108 0.000 0.771 247 P CB 0.557 32.279 31.700 0.036 0.000 0.858 248 V N 5.022 125.015 119.914 0.130 0.000 2.357 248 V HA 0.203 4.323 4.120 -0.001 0.000 0.284 248 V C 1.413 177.544 176.094 0.062 0.000 1.018 248 V CA -0.187 62.163 62.300 0.084 0.000 0.841 248 V CB 0.866 32.745 31.823 0.094 0.000 0.991 248 V HN 0.519 nan 8.190 nan 0.000 0.437 249 I N 0.935 121.525 120.570 0.034 0.000 3.854 249 I HA 0.493 4.662 4.170 -0.001 0.000 0.312 249 I C 0.597 176.723 176.117 0.015 0.000 1.273 249 I CA 0.500 61.817 61.300 0.027 0.000 1.298 249 I CB 0.509 38.519 38.000 0.018 0.000 1.071 249 I HN 0.596 nan 8.210 nan 0.000 0.428 250 E N 1.849 122.050 120.200 0.002 0.000 2.321 250 E HA 0.563 4.912 4.350 -0.001 0.000 0.278 250 E C -1.583 174.986 176.600 -0.050 0.000 0.902 250 E CA -0.696 55.697 56.400 -0.013 0.000 0.758 250 E CB 2.722 32.419 29.700 -0.006 0.000 1.213 250 E HN 0.267 nan 8.360 nan 0.000 0.426 251 I N 3.576 124.097 120.570 -0.083 0.000 2.410 251 I HA 0.236 4.405 4.170 -0.001 0.000 0.286 251 I C -0.671 175.372 176.117 -0.122 0.000 1.009 251 I CA -0.662 60.524 61.300 -0.190 0.000 1.111 251 I CB 1.673 39.425 38.000 -0.414 0.000 1.262 251 I HN 0.601 nan 8.210 nan 0.000 0.443 252 D N 5.543 125.884 120.400 -0.097 0.000 2.689 252 D HA -0.186 4.453 4.640 -0.001 0.000 0.237 252 D C 1.150 177.453 176.300 0.004 0.000 1.148 252 D CA 1.651 55.636 54.000 -0.026 0.000 0.656 252 D CB -0.721 40.087 40.800 0.013 0.000 1.050 252 D HN 1.181 nan 8.370 nan 0.000 0.426 253 G N -0.419 108.379 108.800 -0.003 0.000 2.184 253 G HA2 -0.357 3.602 3.960 -0.001 0.000 0.264 253 G HA3 -0.357 3.602 3.960 -0.001 0.000 0.264 253 G C 0.205 175.114 174.900 0.014 0.000 0.975 253 G CA 0.745 45.850 45.100 0.008 0.000 0.642 253 G HN 0.481 nan 8.290 nan 0.000 0.536 254 K N 0.817 121.225 120.400 0.014 0.000 2.307 254 K HA 0.574 4.893 4.320 -0.001 0.000 0.263 254 K C 0.225 176.835 176.600 0.017 0.000 0.973 254 K CA -1.047 55.255 56.287 0.024 0.000 0.846 254 K CB 1.882 34.409 32.500 0.046 0.000 1.100 254 K HN -0.011 nan 8.250 nan 0.000 0.438 255 L N 3.375 124.609 121.223 0.019 0.000 2.439 255 L HA 0.204 4.543 4.340 -0.001 0.000 0.269 255 L C 0.476 177.361 176.870 0.025 0.000 1.179 255 L CA -0.123 54.728 54.840 0.018 0.000 0.828 255 L CB 0.151 42.221 42.059 0.018 0.000 1.106 255 L HN 0.525 nan 8.230 nan 0.000 0.467 256 I N 3.746 124.331 120.570 0.026 0.000 2.337 256 I HA 0.190 4.359 4.170 -0.001 0.000 0.291 256 I C 1.207 177.346 176.117 0.037 0.000 1.046 256 I CA 0.126 61.447 61.300 0.035 0.000 1.324 256 I CB 0.319 38.344 38.000 0.041 0.000 1.409 256 I HN 0.695 nan 8.210 nan 0.000 0.494 257 R N 4.540 125.061 120.500 0.036 0.000 3.904 257 R HA -0.303 4.036 4.340 -0.001 0.000 0.374 257 R C 0.678 176.996 176.300 0.029 0.000 0.252 257 R CA 2.712 58.833 56.100 0.035 0.000 1.215 257 R CB -0.839 29.487 30.300 0.043 0.000 0.955 257 R HN 0.785 nan 8.270 nan 0.000 0.578 258 D N -0.026 120.391 120.400 0.029 0.000 2.369 258 D HA 0.192 4.831 4.640 -0.001 0.000 0.211 258 D C 1.034 177.346 176.300 0.020 0.000 1.077 258 D CA 0.883 54.897 54.000 0.022 0.000 0.842 258 D CB 0.650 41.462 40.800 0.020 0.000 0.947 258 D HN 0.937 nan 8.370 nan 0.000 0.509 259 G N 0.360 109.174 108.800 0.023 0.000 2.143 259 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.249 259 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.249 259 G C 0.056 174.966 174.900 0.017 0.000 0.981 259 G CA 0.180 45.291 45.100 0.019 0.000 0.665 259 G HN 0.449 nan 8.290 nan 0.000 0.528 260 K N -0.169 120.244 120.400 0.020 0.000 2.208 260 K HA 0.620 4.939 4.320 -0.001 0.000 0.247 260 K C 0.403 177.017 176.600 0.024 0.000 0.953 260 K CA -0.987 55.309 56.287 0.016 0.000 0.837 260 K CB 2.582 35.089 32.500 0.012 0.000 1.131 260 K HN 0.006 nan 8.250 nan 0.000 0.431 261 V N 2.213 122.136 119.914 0.015 0.000 2.529 261 V HA 0.059 4.179 4.120 -0.001 0.000 0.292 261 V C 0.954 177.064 176.094 0.026 0.000 1.028 261 V CA -0.064 62.248 62.300 0.021 0.000 1.074 261 V CB 0.641 32.462 31.823 -0.003 0.000 0.958 261 V HN 0.913 nan 8.190 nan 0.000 0.481 262 G N 3.156 111.991 108.800 0.058 0.000 2.572 262 G HA2 0.265 4.225 3.960 -0.001 0.000 0.261 262 G HA3 0.265 4.225 3.960 -0.001 0.000 0.261 262 G C 0.577 175.502 174.900 0.042 0.000 1.197 262 G CA -0.335 44.809 45.100 0.073 0.000 0.870 262 G HN 0.804 nan 8.290 nan 0.000 0.548 263 E N 0.073 120.279 120.200 0.010 0.000 2.051 263 E HA -0.134 4.215 4.350 -0.001 0.000 0.192 263 E C 1.966 178.476 176.600 -0.151 0.000 0.991 263 E CA 1.414 57.739 56.400 -0.125 0.000 0.799 263 E CB -0.021 29.530 29.700 -0.249 0.000 0.748 263 E HN 0.739 nan 8.360 nan 0.000 0.449 264 W N 0.648 121.954 121.300 0.010 0.000 2.388 264 W HA -0.110 4.549 4.660 -0.001 0.000 0.294 264 W C 2.565 179.066 176.519 -0.030 0.000 1.212 264 W CA 1.153 58.504 57.345 0.009 0.000 1.271 264 W CB -0.511 28.976 29.460 0.045 0.000 1.126 264 W HN 0.016 nan 8.180 nan 0.000 0.535 265 T N 0.505 115.167 114.554 0.180 0.000 2.635 265 T HA -0.236 4.114 4.350 -0.001 0.000 0.267 265 T C 1.889 176.518 174.700 -0.119 0.000 1.040 265 T CA 1.484 63.556 62.100 -0.046 0.000 1.156 265 T CB -0.309 68.552 68.868 -0.011 0.000 0.863 265 T HN -0.022 nan 8.240 nan 0.000 0.430 266 R N 1.395 121.853 120.500 -0.070 0.000 2.096 266 R HA -0.033 4.307 4.340 -0.001 0.000 0.240 266 R C 2.403 178.654 176.300 -0.082 0.000 1.139 266 R CA 1.407 57.456 56.100 -0.085 0.000 0.952 266 R CB -0.529 29.723 30.300 -0.081 0.000 0.854 266 R HN 0.475 nan 8.270 nan 0.000 0.436 267 K N 0.477 120.831 120.400 -0.077 0.000 2.057 267 K HA -0.061 4.258 4.320 -0.001 0.000 0.207 267 K C 2.280 178.875 176.600 -0.008 0.000 1.049 267 K CA 1.088 57.342 56.287 -0.056 0.000 0.931 267 K CB -0.198 32.255 32.500 -0.079 0.000 0.714 267 K HN 0.097 nan 8.250 nan 0.000 0.440 268 L N 0.893 122.110 121.223 -0.010 0.000 2.056 268 L HA -0.206 4.133 4.340 -0.001 0.000 0.207 268 L C 2.530 179.360 176.870 -0.067 0.000 1.078 268 L CA 1.251 56.064 54.840 -0.046 0.000 0.749 268 L CB -0.378 41.587 42.059 -0.157 0.000 0.901 268 L HN 0.242 nan 8.230 nan 0.000 0.433 269 Q N 0.023 119.745 119.800 -0.130 0.000 2.096 269 Q HA -0.280 4.059 4.340 -0.001 0.000 0.204 269 Q C 2.231 178.237 176.000 0.010 0.000 0.982 269 Q CA 1.738 57.487 55.803 -0.090 0.000 0.850 269 Q CB -0.086 28.574 28.738 -0.130 0.000 0.901 269 Q HN 0.357 nan 8.270 nan 0.000 0.422 270 K N 0.485 120.877 120.400 -0.015 0.000 2.026 270 K HA -0.262 4.058 4.320 -0.001 0.000 0.208 270 K C 2.139 178.746 176.600 0.011 0.000 1.048 270 K CA 1.551 57.832 56.287 -0.009 0.000 0.929 270 K CB 0.048 32.530 32.500 -0.030 0.000 0.713 270 K HN -0.024 nan 8.250 nan 0.000 0.439 271 Q N -0.150 119.668 119.800 0.030 0.000 2.119 271 Q HA -0.119 4.220 4.340 -0.001 0.000 0.201 271 Q C 1.716 177.750 176.000 0.057 0.000 0.972 271 Q CA 1.492 57.318 55.803 0.038 0.000 0.847 271 Q CB -0.314 28.456 28.738 0.054 0.000 0.903 271 Q HN 0.403 nan 8.270 nan 0.000 0.433 272 F N 0.764 120.679 119.950 -0.058 0.000 2.134 272 F HA -0.146 4.381 4.527 -0.001 0.000 0.299 272 F C 1.970 177.706 175.800 -0.107 0.000 1.097 272 F CA 1.780 59.745 58.000 -0.059 0.000 1.264 272 F CB -0.097 38.856 39.000 -0.078 0.000 1.001 272 F HN 0.157 nan 8.300 nan 0.000 0.479 273 E N -0.125 120.086 120.200 0.019 0.000 2.209 273 E HA -0.210 4.140 4.350 -0.001 0.000 0.196 273 E C 2.175 178.660 176.600 -0.192 0.000 0.993 273 E CA 1.787 58.123 56.400 -0.108 0.000 0.819 273 E CB -0.451 29.225 29.700 -0.039 0.000 0.745 273 E HN 0.510 nan 8.360 nan 0.000 0.477 274 T N -1.944 112.526 114.554 -0.141 0.000 3.007 274 T HA -0.049 4.300 4.350 -0.001 0.000 0.270 274 T C 1.480 176.086 174.700 -0.158 0.000 1.107 274 T CA 0.624 62.651 62.100 -0.122 0.000 1.118 274 T CB -0.020 68.808 68.868 -0.067 0.000 0.889 274 T HN -0.041 nan 8.240 nan 0.000 0.506 275 K N 1.138 121.385 120.400 -0.256 0.000 2.323 275 K HA 0.312 4.631 4.320 -0.001 0.000 0.197 275 K C 1.169 177.612 176.600 -0.262 0.000 1.043 275 K CA 0.061 56.227 56.287 -0.202 0.000 0.997 275 K CB -0.218 32.163 32.500 -0.199 0.000 0.807 275 K HN 0.700 nan 8.250 nan 0.000 0.497 276 I N 0.174 120.398 120.570 -0.576 0.000 2.532 276 I HA 0.286 4.456 4.170 -0.001 0.000 0.292 276 I C -2.531 173.332 176.117 -0.424 0.000 1.014 276 I CA -2.552 58.263 61.300 -0.808 0.000 1.340 276 I CB 0.450 37.621 38.000 -1.380 0.000 1.422 276 I HN -0.248 nan 8.210 nan 0.000 0.528 277 P HA 0.194 nan 4.420 nan 0.000 0.268 277 P C -1.286 175.943 177.300 -0.117 0.000 1.204 277 P CA -0.038 63.014 63.100 -0.080 0.000 0.768 277 P CB 0.390 32.135 31.700 0.074 0.000 0.842 278 K N 4.110 124.470 120.400 -0.067 0.000 2.375 278 K HA 0.393 4.713 4.320 -0.001 0.000 0.249 278 K C -1.855 174.739 176.600 -0.009 0.000 0.942 278 K CA -1.880 54.376 56.287 -0.051 0.000 0.806 278 K CB 1.015 33.472 32.500 -0.072 0.000 1.227 278 K HN 0.145 nan 8.250 nan 0.000 0.430 279 P HA -0.238 nan 4.420 nan 0.000 0.222 279 P C -0.409 176.903 177.300 0.020 0.000 0.846 279 P CA 0.918 64.030 63.100 0.020 0.000 1.068 279 P CB 0.142 31.852 31.700 0.016 0.000 0.669 280 L N 0.000 121.231 121.223 0.014 0.000 2.949 280 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 280 L CA 0.000 54.844 54.840 0.008 0.000 0.813 280 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 280 L HN 0.000 nan 8.230 nan 0.000 0.502