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 1k1q_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIVIFVDFDY FFAQVEEVLN PQYKGKPLVV SVYSXXXXXX XXXXXANYEA DATA SEQUENCE RKLGVKAGMP IIKAMQIAPS AIYVPMRKPI YEAFSNRIMN LLNKHADKIE DATA SEQUENCE VASIDEAYLD VTNKVEGNFE NGIELARKIK QEILEKEKIT VTVGVAPNKI DATA SEQUENCE LAKIIADKSK PNGLGVIRPT EVQDFLNELD IDEIPGIGSV LARRLNELGI DATA SEQUENCE QKLRDILSKN YNELEKITGK AKALYLLKLA QNKYSEPVEN KSKIPHGRYL DATA SEQUENCE TLPYNTRDVK VILPYLKKAI NEAYNKVNGI PMRITVIAIM EDLDILSKGK DATA SEQUENCE KFKHGISIDN AYKVAEDLLR ELLVRDKRRN VRRIGVKLDN IIIN 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.346 176.300 0.077 0.000 1.140 1 M CA 0.000 55.329 55.300 0.048 0.000 0.988 1 M CB 0.000 32.620 32.600 0.034 0.000 1.302 2 I N 3.884 124.482 120.570 0.046 0.000 2.464 2 I HA 0.409 4.579 4.170 -0.000 0.000 0.277 2 I C -0.448 175.669 176.117 0.000 0.000 1.040 2 I CA -0.873 60.434 61.300 0.013 0.000 1.153 2 I CB 1.398 39.343 38.000 -0.091 0.000 1.274 2 I HN 0.279 nan 8.210 nan 0.000 0.469 3 V N 6.976 126.918 119.914 0.047 0.000 2.567 3 V HA 0.422 4.542 4.120 -0.000 0.000 0.289 3 V C 0.238 176.384 176.094 0.087 0.000 1.049 3 V CA -0.295 62.056 62.300 0.086 0.000 0.969 3 V CB 2.191 34.090 31.823 0.128 0.000 0.995 3 V HN 0.475 nan 8.190 nan 0.000 0.471 4 I N 4.594 125.228 120.570 0.107 0.000 2.436 4 I HA 0.385 4.555 4.170 -0.000 0.000 0.289 4 I C -1.050 175.169 176.117 0.169 0.000 1.010 4 I CA -0.396 60.960 61.300 0.093 0.000 1.098 4 I CB 1.756 39.767 38.000 0.019 0.000 1.266 4 I HN 0.543 nan 8.210 nan 0.000 0.434 5 F N 7.976 127.929 119.950 0.005 0.000 2.411 5 F HA 0.586 5.112 4.527 -0.001 0.000 0.352 5 F C -0.692 175.037 175.800 -0.119 0.000 1.123 5 F CA -0.523 57.420 58.000 -0.095 0.000 1.044 5 F CB 1.041 40.002 39.000 -0.064 0.000 1.135 5 F HN 0.036 nan 8.300 nan 0.000 0.461 6 V N 5.306 124.777 119.914 -0.739 0.000 2.532 6 V HA 0.426 4.546 4.120 -0.000 0.000 0.295 6 V C -0.935 174.603 176.094 -0.927 0.000 1.041 6 V CA -0.583 61.389 62.300 -0.548 0.000 0.926 6 V CB 1.713 33.387 31.823 -0.248 0.000 0.992 6 V HN 0.699 nan 8.190 nan 0.000 0.457 7 D N 3.017 123.095 120.400 -0.537 0.000 2.613 7 D HA 0.278 4.918 4.640 -0.000 0.000 0.230 7 D C -0.704 175.479 176.300 -0.194 0.000 1.365 7 D CA -0.412 53.257 54.000 -0.551 0.000 0.976 7 D CB 0.956 41.524 40.800 -0.386 0.000 1.415 7 D HN 0.316 nan 8.370 nan 0.000 0.589 8 F N 1.396 121.127 119.950 -0.365 0.000 2.529 8 F HA 0.128 4.654 4.527 -0.001 0.000 0.365 8 F C 1.260 176.900 175.800 -0.267 0.000 1.102 8 F CA -0.564 57.220 58.000 -0.360 0.000 1.271 8 F CB 0.675 39.287 39.000 -0.646 0.000 1.120 8 F HN 0.097 nan 8.300 nan 0.000 0.579 9 D N 4.042 124.388 120.400 -0.091 0.000 2.339 9 D HA 0.025 4.665 4.640 -0.000 0.000 0.256 9 D C 0.013 175.917 176.300 -0.659 0.000 1.214 9 D CA 0.047 53.904 54.000 -0.238 0.000 0.877 9 D CB 0.189 40.854 40.800 -0.225 0.000 1.111 9 D HN 0.532 nan 8.370 nan 0.000 0.478 10 Y N 0.858 121.177 120.300 0.031 0.000 2.976 10 Y HA -0.352 4.200 4.550 0.002 0.000 0.209 10 Y C 0.682 176.608 175.900 0.044 0.000 1.200 10 Y CA -0.435 57.662 58.100 -0.006 0.000 0.840 10 Y CB -2.401 36.049 38.460 -0.018 0.000 1.185 10 Y HN 0.266 nan 8.280 nan 0.000 0.445 11 F N 1.509 121.294 119.950 -0.275 0.000 2.021 11 F HA -0.306 4.220 4.527 -0.001 0.000 0.297 11 F C 2.298 177.992 175.800 -0.177 0.000 1.152 11 F CA 1.994 59.868 58.000 -0.210 0.000 1.201 11 F CB -1.133 37.822 39.000 -0.075 0.000 0.951 11 F HN 0.460 nan 8.300 nan 0.000 0.504 12 F N 0.181 119.801 119.950 -0.549 0.000 2.063 12 F HA -0.363 4.163 4.527 -0.001 0.000 0.298 12 F C 2.645 178.050 175.800 -0.659 0.000 1.105 12 F CA 0.865 58.212 58.000 -1.089 0.000 1.215 12 F CB -1.208 37.344 39.000 -0.746 0.000 0.972 12 F HN 0.184 nan 8.300 nan 0.000 0.483 13 A N -0.241 122.554 122.820 -0.041 0.000 1.865 13 A HA -0.306 4.013 4.320 -0.000 0.000 0.217 13 A C 2.066 179.700 177.584 0.082 0.000 1.191 13 A CA 2.008 54.095 52.037 0.083 0.000 0.623 13 A CB -1.132 18.024 19.000 0.259 0.000 0.826 13 A HN 0.508 nan 8.150 nan 0.000 0.444 14 Q N -0.339 119.477 119.800 0.027 0.000 2.226 14 Q HA -0.105 4.234 4.340 -0.000 0.000 0.204 14 Q C 1.889 177.781 176.000 -0.180 0.000 0.975 14 Q CA 1.567 57.321 55.803 -0.082 0.000 0.866 14 Q CB -0.189 28.275 28.738 -0.457 0.000 0.915 14 Q HN 0.461 nan 8.270 nan 0.000 0.440 15 V N 1.087 120.790 119.914 -0.350 0.000 2.270 15 V HA -0.251 3.869 4.120 -0.000 0.000 0.245 15 V C 2.636 178.573 176.094 -0.263 0.000 1.043 15 V CA 2.384 64.372 62.300 -0.518 0.000 1.014 15 V CB -1.428 29.955 31.823 -0.734 0.000 0.645 15 V HN 0.634 nan 8.190 nan 0.000 0.447 16 E N 0.410 120.523 120.200 -0.145 0.000 2.021 16 E HA -0.370 3.980 4.350 -0.000 0.000 0.200 16 E C 1.935 178.526 176.600 -0.015 0.000 1.015 16 E CA 1.962 58.349 56.400 -0.022 0.000 0.824 16 E CB -1.052 28.657 29.700 0.015 0.000 0.762 16 E HN 0.811 nan 8.360 nan 0.000 0.454 17 E N -0.059 120.139 120.200 -0.003 0.000 2.208 17 E HA -0.191 4.158 4.350 -0.000 0.000 0.202 17 E C 2.395 179.001 176.600 0.010 0.000 1.014 17 E CA 1.487 57.900 56.400 0.022 0.000 0.819 17 E CB -0.614 29.123 29.700 0.062 0.000 0.735 17 E HN 0.625 nan 8.360 nan 0.000 0.469 18 V N 0.918 120.818 119.914 -0.024 0.000 2.453 18 V HA -0.173 3.947 4.120 -0.000 0.000 0.247 18 V C 2.185 178.299 176.094 0.034 0.000 1.048 18 V CA 1.806 64.103 62.300 -0.004 0.000 1.049 18 V CB -0.496 31.296 31.823 -0.052 0.000 0.672 18 V HN 0.062 nan 8.190 nan 0.000 0.457 19 L N 0.228 121.468 121.223 0.028 0.000 2.202 19 L HA 0.133 4.472 4.340 -0.000 0.000 0.205 19 L C 0.601 177.494 176.870 0.039 0.000 1.083 19 L CA 0.629 55.501 54.840 0.054 0.000 0.790 19 L CB -0.351 41.744 42.059 0.061 0.000 0.942 19 L HN 0.526 nan 8.230 nan 0.000 0.452 20 N N 0.473 119.191 118.700 0.030 0.000 3.194 20 N HA 0.191 4.931 4.740 -0.000 0.000 0.271 20 N C -2.117 173.409 175.510 0.026 0.000 1.308 20 N CA -1.300 51.766 53.050 0.028 0.000 1.042 20 N CB 0.753 39.256 38.487 0.027 0.000 1.310 20 N HN -0.055 nan 8.380 nan 0.000 0.502 21 P HA -0.225 nan 4.420 nan 0.000 0.219 21 P C 0.676 177.990 177.300 0.024 0.000 1.151 21 P CA 1.459 64.575 63.100 0.027 0.000 0.850 21 P CB 0.170 31.885 31.700 0.026 0.000 0.784 22 Q N -0.748 119.065 119.800 0.022 0.000 2.300 22 Q HA 0.001 4.341 4.340 -0.000 0.000 0.280 22 Q C 0.182 176.194 176.000 0.020 0.000 1.033 22 Q CA 0.864 56.679 55.803 0.019 0.000 0.903 22 Q CB -0.671 28.077 28.738 0.017 0.000 1.195 22 Q HN 0.535 nan 8.270 nan 0.000 0.386 23 Y N 0.424 120.734 120.300 0.017 0.000 4.937 23 Y HA -0.160 4.389 4.550 -0.000 0.000 0.258 23 Y C 0.406 176.317 175.900 0.018 0.000 0.981 23 Y CA 0.443 58.553 58.100 0.015 0.000 2.022 23 Y CB -2.453 36.019 38.460 0.019 0.000 1.470 23 Y HN 0.756 nan 8.280 nan 0.000 0.663 24 K N 0.959 121.370 120.400 0.019 0.000 2.630 24 K HA 0.384 4.704 4.320 -0.000 0.000 0.204 24 K C 1.632 178.240 176.600 0.015 0.000 1.024 24 K CA 0.844 57.145 56.287 0.024 0.000 1.157 24 K CB -0.348 32.167 32.500 0.025 0.000 0.899 24 K HN 1.180 nan 8.250 nan 0.000 0.501 25 G N -0.475 108.327 108.800 0.004 0.000 4.167 25 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.201 25 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.201 25 G C -0.100 174.788 174.900 -0.019 0.000 1.186 25 G CA -0.254 44.840 45.100 -0.010 0.000 0.979 25 G HN 0.218 nan 8.290 nan 0.000 0.460 26 K N 2.086 122.481 120.400 -0.010 0.000 2.405 26 K HA 0.418 4.737 4.320 -0.000 0.000 0.273 26 K C -2.183 174.405 176.600 -0.019 0.000 1.116 26 K CA -0.322 55.959 56.287 -0.010 0.000 1.155 26 K CB -1.374 31.126 32.500 -0.001 0.000 0.858 26 K HN 0.260 nan 8.250 nan 0.000 0.477 27 P HA -0.082 nan 4.420 nan 0.000 0.242 27 P C -0.648 176.638 177.300 -0.024 0.000 1.116 27 P CA -0.171 62.907 63.100 -0.037 0.000 0.954 27 P CB 0.085 31.766 31.700 -0.031 0.000 0.908 28 L N 6.620 127.826 121.223 -0.028 0.000 2.262 28 L HA 0.290 4.630 4.340 -0.000 0.000 0.288 28 L C -0.561 176.308 176.870 -0.003 0.000 1.035 28 L CA -0.438 54.398 54.840 -0.007 0.000 0.820 28 L CB 1.108 43.172 42.059 0.007 0.000 1.204 28 L HN -0.025 nan 8.230 nan 0.000 0.424 29 V N 5.738 125.654 119.914 0.003 0.000 2.546 29 V HA 0.444 4.564 4.120 -0.000 0.000 0.284 29 V C 0.546 176.652 176.094 0.019 0.000 1.050 29 V CA -0.214 62.087 62.300 0.002 0.000 0.981 29 V CB 1.437 33.255 31.823 -0.008 0.000 0.990 29 V HN 0.654 nan 8.190 nan 0.000 0.474 30 V N 5.091 125.023 119.914 0.031 0.000 2.318 30 V HA 0.672 4.792 4.120 -0.000 0.000 0.271 30 V C 0.422 176.537 176.094 0.035 0.000 1.030 30 V CA -0.252 62.088 62.300 0.065 0.000 0.844 30 V CB 1.135 nan 31.823 nan 0.000 1.015 30 V HN 0.865 nan 8.190 nan 0.000 0.460 31 S N 3.635 119.326 115.700 -0.015 0.000 2.578 31 S HA 0.825 5.295 4.470 -0.000 0.000 0.283 31 S C -0.520 173.972 174.600 -0.181 0.000 1.195 31 S CA -0.570 57.528 58.200 -0.171 0.000 1.050 31 S CB 1.979 64.979 63.200 -0.334 0.000 1.012 31 S HN 1.902 nan 8.310 nan 0.000 0.511 32 V N 3.854 123.601 119.914 -0.279 0.000 2.509 32 V HA 0.474 4.594 4.120 -0.000 0.000 0.289 32 V C -1.550 174.442 176.094 -0.170 0.000 1.026 32 V CA -0.578 61.648 62.300 -0.122 0.000 0.872 32 V CB 0.267 32.099 31.823 0.014 0.000 1.017 32 V HN 0.966 nan 8.190 nan 0.000 0.436 33 Y N 4.277 124.595 120.300 0.029 0.000 2.926 33 Y HA 0.780 5.330 4.550 -0.001 0.000 0.207 33 Y C 1.352 177.262 175.900 0.016 0.000 0.927 33 Y CA 0.561 58.674 58.100 0.021 0.000 1.055 33 Y CB -0.435 38.034 38.460 0.015 0.000 1.056 33 Y HN 0.955 nan 8.280 nan 0.000 0.462 47 N N 1.417 120.097 118.700 -0.032 0.000 2.263 47 N HA 0.255 4.995 4.740 -0.000 0.000 0.239 47 N C 1.516 176.875 175.510 -0.251 0.000 1.317 47 N CA 0.945 53.864 53.050 -0.219 0.000 0.909 47 N CB 0.025 38.330 38.487 -0.303 0.000 1.171 47 N HN 1.330 nan 8.380 nan 0.000 0.492 48 Y N -0.593 119.464 120.300 -0.406 0.000 2.114 48 Y HA -0.143 4.407 4.550 -0.000 0.000 0.284 48 Y C 2.443 178.250 175.900 -0.154 0.000 1.143 48 Y CA 2.418 60.373 58.100 -0.242 0.000 1.135 48 Y CB -1.386 36.918 38.460 -0.259 0.000 0.980 48 Y HN 0.732 nan 8.280 nan 0.000 0.499 49 E N 0.186 120.293 120.200 -0.156 0.000 2.187 49 E HA -0.156 4.194 4.350 -0.000 0.000 0.199 49 E C 2.242 178.801 176.600 -0.069 0.000 1.004 49 E CA 1.753 58.097 56.400 -0.094 0.000 0.813 49 E CB -0.383 29.268 29.700 -0.081 0.000 0.736 49 E HN 0.725 nan 8.360 nan 0.000 0.468 50 A N 0.016 122.793 122.820 -0.072 0.000 1.997 50 A HA 0.160 4.479 4.320 -0.000 0.000 0.212 50 A C 2.325 179.881 177.584 -0.046 0.000 1.178 50 A CA 1.140 53.148 52.037 -0.048 0.000 0.698 50 A CB -0.492 18.484 19.000 -0.039 0.000 0.842 50 A HN 0.225 nan 8.150 nan 0.000 0.458 51 R N 1.284 121.747 120.500 -0.062 0.000 2.115 51 R HA -0.087 4.253 4.340 -0.000 0.000 0.230 51 R C 2.126 178.401 176.300 -0.042 0.000 1.111 51 R CA 1.980 58.050 56.100 -0.050 0.000 0.976 51 R CB -1.144 29.119 30.300 -0.062 0.000 0.870 51 R HN 0.706 nan 8.270 nan 0.000 0.445 52 K N 0.715 121.086 120.400 -0.048 0.000 2.063 52 K HA -0.090 4.230 4.320 -0.000 0.000 0.208 52 K C 0.748 177.332 176.600 -0.027 0.000 1.048 52 K CA 1.481 57.746 56.287 -0.037 0.000 0.928 52 K CB -0.358 32.118 32.500 -0.041 0.000 0.713 52 K HN 0.450 nan 8.250 nan 0.000 0.442 53 L N 2.008 123.215 121.223 -0.027 0.000 2.650 53 L HA 0.145 4.485 4.340 -0.000 0.000 0.239 53 L C 0.900 177.760 176.870 -0.018 0.000 1.412 53 L CA 0.319 55.147 54.840 -0.020 0.000 1.219 53 L CB -0.374 41.674 42.059 -0.019 0.000 1.534 53 L HN 0.542 nan 8.230 nan 0.000 0.430 54 G N 0.077 108.867 108.800 -0.017 0.000 2.200 54 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.268 54 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.268 54 G C 0.476 175.367 174.900 -0.015 0.000 0.986 54 G CA 0.383 45.475 45.100 -0.015 0.000 0.677 54 G HN 0.311 nan 8.290 nan 0.000 0.532 55 V N -0.034 119.869 119.914 -0.019 0.000 2.740 55 V HA 0.608 4.728 4.120 -0.000 0.000 0.303 55 V C 0.806 176.889 176.094 -0.019 0.000 1.054 55 V CA 1.190 63.478 62.300 -0.019 0.000 1.106 55 V CB 0.880 32.689 31.823 -0.023 0.000 0.957 55 V HN 0.958 nan 8.190 nan 0.000 0.486 56 K N 2.231 122.621 120.400 -0.016 0.000 2.047 56 K HA 0.975 5.295 4.320 -0.000 0.000 0.244 56 K C -0.505 176.086 176.600 -0.015 0.000 1.048 56 K CA -0.359 55.919 56.287 -0.014 0.000 0.871 56 K CB 1.539 34.032 32.500 -0.011 0.000 1.445 56 K HN 1.470 nan 8.250 nan 0.000 0.514 57 A N -0.747 122.065 122.820 -0.013 0.000 2.522 57 A HA 0.682 5.002 4.320 -0.000 0.000 0.285 57 A C 0.690 178.270 177.584 -0.008 0.000 1.198 57 A CA 0.362 52.392 52.037 -0.011 0.000 0.742 57 A CB -0.023 18.968 19.000 -0.016 0.000 1.176 57 A HN 2.405 nan 8.150 nan 0.000 0.444 58 G N 1.503 110.299 108.800 -0.007 0.000 2.273 58 G HA2 0.025 3.984 3.960 -0.000 0.000 0.162 58 G HA3 0.025 3.984 3.960 -0.000 0.000 0.162 58 G C 0.017 174.914 174.900 -0.005 0.000 1.006 58 G CA 0.135 45.233 45.100 -0.003 0.000 0.704 58 G HN 1.442 nan 8.290 nan 0.000 0.487 59 M N 1.409 121.004 119.600 -0.009 0.000 2.311 59 M HA 0.665 5.144 4.480 -0.000 0.000 0.325 59 M C -2.560 173.733 176.300 -0.012 0.000 1.061 59 M CA -1.681 53.614 55.300 -0.008 0.000 0.957 59 M CB 0.877 33.472 32.600 -0.008 0.000 1.646 59 M HN -0.094 nan 8.290 nan 0.000 0.434 60 P HA -0.087 nan 4.420 nan 0.000 0.263 60 P C 0.954 178.243 177.300 -0.018 0.000 1.145 60 P CA -0.159 62.935 63.100 -0.010 0.000 0.755 60 P CB 0.244 31.944 31.700 -0.000 0.000 0.746 61 I N 3.266 123.817 120.570 -0.032 0.000 2.264 61 I HA -0.223 3.947 4.170 -0.000 0.000 0.248 61 I C 2.183 178.293 176.117 -0.011 0.000 1.111 61 I CA 1.234 62.507 61.300 -0.044 0.000 1.382 61 I CB -1.337 36.608 38.000 -0.093 0.000 1.060 61 I HN 0.456 nan 8.210 nan 0.000 0.418 62 I N 0.578 121.151 120.570 0.006 0.000 2.109 62 I HA -0.410 3.760 4.170 -0.000 0.000 0.233 62 I C 2.847 178.969 176.117 0.008 0.000 1.005 62 I CA 2.861 64.171 61.300 0.015 0.000 1.294 62 I CB -1.725 36.285 38.000 0.016 0.000 1.005 62 I HN 0.163 nan 8.210 nan 0.000 0.392 63 K N 1.311 121.713 120.400 0.003 0.000 2.001 63 K HA -0.187 4.132 4.320 -0.000 0.000 0.223 63 K C 2.438 179.037 176.600 -0.002 0.000 1.055 63 K CA 2.887 59.174 56.287 0.001 0.000 0.965 63 K CB -1.700 30.798 32.500 -0.002 0.000 0.730 63 K HN 0.698 nan 8.250 nan 0.000 0.449 64 A N 1.770 124.586 122.820 -0.006 0.000 1.891 64 A HA -0.273 4.046 4.320 -0.000 0.000 0.221 64 A C 2.400 179.981 177.584 -0.004 0.000 1.394 64 A CA 3.366 55.398 52.037 -0.009 0.000 0.730 64 A CB -0.857 18.134 19.000 -0.015 0.000 0.845 64 A HN 0.788 nan 8.150 nan 0.000 0.471 65 M N -0.688 118.912 119.600 -0.001 0.000 2.776 65 M HA 0.050 4.530 4.480 -0.000 0.000 0.233 65 M C 1.847 178.153 176.300 0.009 0.000 1.078 65 M CA 1.393 56.697 55.300 0.006 0.000 1.058 65 M CB -1.222 31.387 32.600 0.015 0.000 1.611 65 M HN 0.695 nan 8.290 nan 0.000 0.541 66 Q N 1.357 121.160 119.800 0.006 0.000 2.514 66 Q HA 0.268 4.608 4.340 -0.000 0.000 0.208 66 Q C 2.219 178.220 176.000 0.003 0.000 0.938 66 Q CA 1.001 56.808 55.803 0.007 0.000 0.892 66 Q CB -0.987 27.755 28.738 0.007 0.000 1.050 66 Q HN 0.642 nan 8.270 nan 0.000 0.595 67 I N -0.061 120.509 120.570 0.000 0.000 3.233 67 I HA 0.618 4.788 4.170 -0.000 0.000 0.287 67 I C 1.421 177.535 176.117 -0.004 0.000 1.329 67 I CA 1.486 62.785 61.300 -0.003 0.000 1.385 67 I CB -1.552 36.446 38.000 -0.005 0.000 1.053 67 I HN 1.197 nan 8.210 nan 0.000 0.525 68 A N -1.045 121.773 122.820 -0.002 0.000 2.089 68 A HA 0.506 4.826 4.320 -0.000 0.000 0.232 68 A C -1.214 176.370 177.584 0.001 0.000 2.448 68 A CA 0.293 52.328 52.037 -0.003 0.000 1.981 68 A CB -0.782 18.214 19.000 -0.008 0.000 0.555 68 A HN 0.262 nan 8.150 nan 0.000 0.915 69 P HA -0.208 nan 4.420 nan 0.000 0.221 69 P C 1.644 178.949 177.300 0.009 0.000 1.141 69 P CA 2.140 65.246 63.100 0.009 0.000 0.794 69 P CB 0.038 31.744 31.700 0.009 0.000 0.764 70 S N -1.533 114.169 115.700 0.005 0.000 2.481 70 S HA 0.097 4.567 4.470 -0.000 0.000 0.231 70 S C 1.180 175.782 174.600 0.004 0.000 0.996 70 S CA 0.199 58.402 58.200 0.004 0.000 0.942 70 S CB -0.843 62.357 63.200 0.001 0.000 0.768 70 S HN 0.150 nan 8.310 nan 0.000 0.520 71 A N 1.926 124.747 122.820 0.003 0.000 2.454 71 A HA 0.549 4.869 4.320 -0.000 0.000 0.260 71 A C 0.269 177.859 177.584 0.011 0.000 1.106 71 A CA -0.625 51.414 52.037 0.002 0.000 0.780 71 A CB -0.353 18.645 19.000 -0.003 0.000 1.044 71 A HN 0.477 nan 8.150 nan 0.000 0.498 72 I N 0.774 121.352 120.570 0.014 0.000 2.836 72 I HA 0.210 4.380 4.170 -0.000 0.000 0.285 72 I C 0.799 176.934 176.117 0.030 0.000 1.174 72 I CA 0.775 62.090 61.300 0.025 0.000 1.405 72 I CB 0.292 38.307 38.000 0.025 0.000 1.385 72 I HN 0.718 nan 8.210 nan 0.000 0.594 73 Y N 5.740 126.069 120.300 0.048 0.000 2.557 73 Y HA 0.548 5.097 4.550 -0.000 0.000 0.352 73 Y C 0.299 176.251 175.900 0.087 0.000 0.918 73 Y CA -1.203 56.931 58.100 0.056 0.000 1.232 73 Y CB -0.495 38.012 38.460 0.078 0.000 1.235 73 Y HN 0.489 nan 8.280 nan 0.000 0.596 74 V N -0.859 119.098 119.914 0.072 0.000 2.975 74 V HA 0.116 4.236 4.120 -0.000 0.000 0.300 74 V C -2.088 174.076 176.094 0.116 0.000 1.186 74 V CA -1.734 60.617 62.300 0.086 0.000 1.311 74 V CB 0.278 32.144 31.823 0.072 0.000 0.917 74 V HN 0.476 nan 8.190 nan 0.000 0.512 75 P HA 0.059 nan 4.420 nan 0.000 0.275 75 P C -0.350 177.026 177.300 0.127 0.000 1.262 75 P CA -0.010 63.178 63.100 0.146 0.000 0.834 75 P CB 0.130 31.878 31.700 0.079 0.000 1.098 76 M N 0.552 120.212 119.600 0.100 0.000 2.182 76 M HA 0.208 4.687 4.480 -0.000 0.000 0.285 76 M C -0.437 175.802 176.300 -0.101 0.000 0.956 76 M CA 0.177 55.510 55.300 0.056 0.000 0.878 76 M CB -0.112 32.531 32.600 0.072 0.000 1.373 76 M HN 0.031 nan 8.290 nan 0.000 0.393 77 R N 2.099 122.430 120.500 -0.281 0.000 4.390 77 R HA 0.154 4.493 4.340 -0.000 0.000 0.229 77 R C 0.985 176.614 176.300 -1.119 0.000 1.674 77 R CA -0.241 55.501 56.100 -0.598 0.000 1.526 77 R CB -0.084 29.915 30.300 -0.501 0.000 1.418 77 R HN 0.633 nan 8.270 nan 0.000 0.790 78 K N 1.365 121.364 120.400 -0.668 0.000 2.281 78 K HA -0.099 4.221 4.320 -0.000 0.000 0.203 78 K C -0.981 175.416 176.600 -0.338 0.000 1.046 78 K CA 1.014 56.995 56.287 -0.510 0.000 0.938 78 K CB -0.040 32.335 32.500 -0.207 0.000 0.737 78 K HN 0.161 nan 8.250 nan 0.000 0.458 79 P HA -0.082 nan 4.420 nan 0.000 0.221 79 P C 0.867 178.083 177.300 -0.141 0.000 1.150 79 P CA 0.981 63.992 63.100 -0.148 0.000 0.800 79 P CB 0.164 31.796 31.700 -0.113 0.000 0.787 80 I N -2.578 117.811 120.570 -0.300 0.000 2.584 80 I HA -0.167 4.003 4.170 -0.000 0.000 0.255 80 I C 1.900 178.053 176.117 0.060 0.000 1.145 80 I CA 1.060 62.274 61.300 -0.143 0.000 1.462 80 I CB -0.451 37.423 38.000 -0.211 0.000 1.102 80 I HN 0.010 nan 8.210 nan 0.000 0.433 81 Y N 0.961 121.209 120.300 -0.087 0.000 2.373 81 Y HA -0.163 4.387 4.550 -0.000 0.000 0.293 81 Y C 2.480 178.525 175.900 0.241 0.000 1.129 81 Y CA 0.350 58.357 58.100 -0.154 0.000 1.226 81 Y CB -0.085 38.088 38.460 -0.479 0.000 1.000 81 Y HN 0.181 nan 8.280 nan 0.000 0.549 82 E N 0.452 120.821 120.200 0.282 0.000 2.046 82 E HA -0.142 4.208 4.350 -0.000 0.000 0.190 82 E C 2.350 179.105 176.600 0.259 0.000 0.982 82 E CA 0.827 57.396 56.400 0.281 0.000 0.800 82 E CB -0.118 29.678 29.700 0.160 0.000 0.756 82 E HN 0.399 nan 8.360 nan 0.000 0.449 83 A N -0.078 122.857 122.820 0.191 0.000 2.066 83 A HA -0.105 4.215 4.320 -0.000 0.000 0.218 83 A C 1.743 179.410 177.584 0.138 0.000 1.157 83 A CA 0.730 52.838 52.037 0.119 0.000 0.670 83 A CB -0.402 18.624 19.000 0.043 0.000 0.804 83 A HN 0.218 nan 8.150 nan 0.000 0.453 84 F N -0.360 119.699 119.950 0.183 0.000 2.293 84 F HA -0.018 4.510 4.527 0.001 0.000 0.297 84 F C 2.774 178.757 175.800 0.306 0.000 1.089 84 F CA 1.453 59.592 58.000 0.232 0.000 1.377 84 F CB 0.035 39.206 39.000 0.285 0.000 1.051 84 F HN 0.272 nan 8.300 nan 0.000 0.511 85 S N -0.458 115.626 115.700 0.641 0.000 2.470 85 S HA -0.089 4.381 4.470 -0.000 0.000 0.225 85 S C 1.889 176.660 174.600 0.284 0.000 1.006 85 S CA 0.863 59.369 58.200 0.510 0.000 0.934 85 S CB -0.306 63.264 63.200 0.617 0.000 0.778 85 S HN 0.295 nan 8.310 nan 0.000 0.517 86 N N 1.325 120.153 118.700 0.214 0.000 2.270 86 N HA 0.068 4.808 4.740 -0.000 0.000 0.181 86 N C 1.842 177.391 175.510 0.064 0.000 1.016 86 N CA 0.623 53.746 53.050 0.123 0.000 0.870 86 N CB -0.268 38.275 38.487 0.092 0.000 0.979 86 N HN 0.425 nan 8.380 nan 0.000 0.431 87 R N 0.452 120.977 120.500 0.041 0.000 2.075 87 R HA 0.183 4.522 4.340 -0.000 0.000 0.226 87 R C 2.179 178.460 176.300 -0.031 0.000 1.114 87 R CA 0.578 56.662 56.100 -0.027 0.000 0.972 87 R CB -0.008 30.231 30.300 -0.101 0.000 0.869 87 R HN 0.146 nan 8.270 nan 0.000 0.437 88 I N 0.203 120.761 120.570 -0.020 0.000 2.252 88 I HA -0.264 3.905 4.170 -0.000 0.000 0.245 88 I C 2.011 178.130 176.117 0.004 0.000 1.102 88 I CA 0.852 62.105 61.300 -0.077 0.000 1.385 88 I CB -0.120 37.691 38.000 -0.316 0.000 1.064 88 I HN 0.190 nan 8.210 nan 0.000 0.414 89 M N 0.200 119.845 119.600 0.075 0.000 2.159 89 M HA -0.201 4.278 4.480 -0.000 0.000 0.263 89 M C 1.785 178.092 176.300 0.011 0.000 1.063 89 M CA 1.853 57.194 55.300 0.067 0.000 1.110 89 M CB -1.618 31.031 32.600 0.082 0.000 1.374 89 M HN 0.334 nan 8.290 nan 0.000 0.411 90 N N -0.074 118.623 118.700 -0.006 0.000 2.396 90 N HA -0.090 4.649 4.740 -0.000 0.000 0.180 90 N C 1.481 176.946 175.510 -0.076 0.000 1.028 90 N CA 0.245 53.274 53.050 -0.035 0.000 0.893 90 N CB 0.083 38.550 38.487 -0.033 0.000 0.967 90 N HN 0.077 nan 8.380 nan 0.000 0.440 91 L N 0.558 121.733 121.223 -0.080 0.000 2.313 91 L HA 0.095 4.435 4.340 -0.000 0.000 0.214 91 L C 1.457 178.223 176.870 -0.175 0.000 1.119 91 L CA 1.043 55.805 54.840 -0.131 0.000 0.809 91 L CB 0.048 42.051 42.059 -0.093 0.000 0.933 91 L HN 0.222 nan 8.230 nan 0.000 0.449 92 L N -1.539 119.633 121.223 -0.084 0.000 2.416 92 L HA 0.010 4.350 4.340 -0.000 0.000 0.216 92 L C 2.091 178.932 176.870 -0.048 0.000 1.098 92 L CA 0.182 54.998 54.840 -0.039 0.000 0.840 92 L CB -0.423 41.646 42.059 0.017 0.000 0.981 92 L HN 0.277 nan 8.230 nan 0.000 0.462 93 N N 1.550 120.215 118.700 -0.059 0.000 2.166 93 N HA -0.212 4.527 4.740 -0.000 0.000 0.186 93 N C 1.931 177.407 175.510 -0.057 0.000 1.019 93 N CA 1.947 54.974 53.050 -0.038 0.000 0.856 93 N CB 0.217 38.686 38.487 -0.031 0.000 0.993 93 N HN 0.266 nan 8.380 nan 0.000 0.426 94 K N 0.460 120.776 120.400 -0.140 0.000 2.281 94 K HA -0.135 4.185 4.320 -0.000 0.000 0.203 94 K C 1.329 177.895 176.600 -0.057 0.000 1.046 94 K CA 1.602 57.799 56.287 -0.150 0.000 0.938 94 K CB -1.199 31.143 32.500 -0.264 0.000 0.737 94 K HN 0.658 nan 8.250 nan 0.000 0.458 95 H N -1.014 118.050 119.070 -0.009 0.000 2.507 95 H HA 0.561 5.117 4.556 -0.001 0.000 0.294 95 H C 0.106 175.428 175.328 -0.010 0.000 1.064 95 H CA -0.230 55.810 56.048 -0.012 0.000 1.138 95 H CB 0.520 30.273 29.762 -0.016 0.000 1.515 95 H HN 0.542 nan 8.280 nan 0.000 0.547 96 A N 0.154 123.033 122.820 0.099 0.000 2.488 96 A HA 0.168 4.487 4.320 -0.000 0.000 0.298 96 A C 0.035 177.643 177.584 0.040 0.000 1.044 96 A CA -0.804 51.270 52.037 0.062 0.000 0.693 96 A CB 1.344 20.378 19.000 0.057 0.000 1.272 96 A HN 0.174 nan 8.150 nan 0.000 0.402 97 D N 0.900 121.319 120.400 0.031 0.000 2.221 97 D HA -0.074 4.566 4.640 -0.000 0.000 0.204 97 D C 0.495 176.808 176.300 0.022 0.000 0.982 97 D CA 2.048 56.062 54.000 0.022 0.000 0.857 97 D CB 0.147 40.957 40.800 0.017 0.000 0.934 97 D HN 0.722 nan 8.370 nan 0.000 0.475 98 K N -0.760 119.658 120.400 0.029 0.000 2.598 98 K HA 0.485 4.805 4.320 -0.000 0.000 0.271 98 K C -1.684 174.943 176.600 0.045 0.000 0.947 98 K CA -0.791 55.514 56.287 0.031 0.000 0.854 98 K CB 1.738 34.253 32.500 0.025 0.000 1.401 98 K HN -0.047 nan 8.250 nan 0.000 0.415 99 I N 1.003 121.601 120.570 0.046 0.000 2.647 99 I HA 0.349 4.518 4.170 -0.000 0.000 0.295 99 I C -1.504 174.656 176.117 0.072 0.000 1.078 99 I CA -0.481 60.856 61.300 0.061 0.000 1.048 99 I CB 2.136 40.161 38.000 0.042 0.000 1.239 99 I HN 0.934 nan 8.210 nan 0.000 0.421 100 E N 7.471 127.740 120.200 0.116 0.000 2.255 100 E HA 0.317 4.667 4.350 -0.000 0.000 0.245 100 E C -1.543 175.141 176.600 0.138 0.000 0.909 100 E CA -0.638 55.841 56.400 0.132 0.000 0.747 100 E CB 1.411 31.212 29.700 0.168 0.000 1.215 100 E HN 0.497 nan 8.360 nan 0.000 0.424 101 V N 4.352 124.308 119.914 0.070 0.000 2.458 101 V HA 0.058 4.178 4.120 -0.000 0.000 0.287 101 V C 1.151 177.274 176.094 0.049 0.000 1.009 101 V CA 0.760 63.075 62.300 0.025 0.000 1.091 101 V CB 0.145 31.981 31.823 0.022 0.000 0.960 101 V HN 0.843 nan 8.190 nan 0.000 0.476 102 A N 5.374 128.203 122.820 0.016 0.000 2.478 102 A HA 0.268 4.587 4.320 -0.000 0.000 0.210 102 A C 1.500 179.087 177.584 0.004 0.000 1.728 102 A CA 0.921 52.996 52.037 0.064 0.000 0.622 102 A CB -0.494 18.552 19.000 0.077 0.000 1.231 102 A HN 0.885 nan 8.150 nan 0.000 0.497 103 S N -1.356 114.313 115.700 -0.052 0.000 2.495 103 S HA 0.393 4.863 4.470 -0.000 0.000 0.273 103 S C 1.131 175.689 174.600 -0.070 0.000 1.156 103 S CA 0.211 58.384 58.200 -0.045 0.000 1.032 103 S CB 0.073 63.241 63.200 -0.052 0.000 1.160 103 S HN 0.593 nan 8.310 nan 0.000 0.489 104 I N 0.993 121.555 120.570 -0.014 0.000 3.176 104 I HA -0.009 4.161 4.170 -0.000 0.000 0.275 104 I C -0.025 176.028 176.117 -0.107 0.000 1.298 104 I CA 1.133 62.476 61.300 0.072 0.000 1.445 104 I CB -0.245 37.927 38.000 0.285 0.000 1.075 104 I HN 0.778 nan 8.210 nan 0.000 0.482 105 D N -0.603 119.538 120.400 -0.433 0.000 2.822 105 D HA 0.184 4.824 4.640 -0.000 0.000 0.327 105 D C -0.462 175.076 176.300 -1.270 0.000 1.577 105 D CA -0.270 53.005 54.000 -1.209 0.000 0.785 105 D CB -0.343 39.899 40.800 -0.929 0.000 1.199 105 D HN 0.266 nan 8.370 nan 0.000 0.443 106 E N 0.058 119.757 120.200 -0.834 0.000 2.278 106 E HA 0.725 5.075 4.350 -0.000 0.000 0.272 106 E C -1.398 174.822 176.600 -0.634 0.000 0.890 106 E CA -0.989 54.943 56.400 -0.780 0.000 0.770 106 E CB 2.401 31.847 29.700 -0.425 0.000 1.212 106 E HN 0.262 nan 8.360 nan 0.000 0.415 107 A N 2.535 124.891 122.820 -0.773 0.000 2.515 107 A HA 0.768 5.087 4.320 -0.000 0.000 0.296 107 A C -1.920 175.349 177.584 -0.525 0.000 1.094 107 A CA -0.563 51.199 52.037 -0.458 0.000 0.718 107 A CB 1.047 19.893 19.000 -0.256 0.000 1.307 107 A HN 0.562 nan 8.150 nan 0.000 0.408 108 Y N 0.066 120.368 120.300 0.003 0.000 2.376 108 Y HA 0.614 5.164 4.550 -0.000 0.000 0.340 108 Y C -0.676 175.249 175.900 0.042 0.000 0.965 108 Y CA -0.604 57.551 58.100 0.091 0.000 1.078 108 Y CB 2.022 40.563 38.460 0.136 0.000 1.193 108 Y HN 0.488 nan 8.280 nan 0.000 0.452 109 L N 3.456 124.790 121.223 0.184 0.000 2.346 109 L HA 0.439 4.778 4.340 -0.000 0.000 0.274 109 L C -0.729 176.205 176.870 0.106 0.000 1.007 109 L CA -0.682 54.225 54.840 0.111 0.000 0.818 109 L CB 1.586 43.685 42.059 0.066 0.000 1.284 109 L HN 0.533 nan 8.230 nan 0.000 0.424 110 D N 1.484 121.929 120.400 0.074 0.000 2.414 110 D HA 0.382 5.022 4.640 -0.000 0.000 0.232 110 D C 0.169 176.488 176.300 0.031 0.000 1.070 110 D CA -0.258 53.772 54.000 0.049 0.000 0.839 110 D CB 1.831 42.654 40.800 0.038 0.000 1.079 110 D HN 0.307 nan 8.370 nan 0.000 0.521 111 V N 1.128 121.050 119.914 0.013 0.000 3.276 111 V HA 0.141 4.260 4.120 -0.000 0.000 0.319 111 V C 1.735 177.821 176.094 -0.014 0.000 1.427 111 V CA -0.054 62.244 62.300 -0.002 0.000 1.102 111 V CB -0.177 31.633 31.823 -0.021 0.000 1.020 111 V HN 0.406 nan 8.190 nan 0.000 0.456 112 T N 2.325 116.876 114.554 -0.005 0.000 2.653 112 T HA -0.258 4.092 4.350 -0.000 0.000 0.267 112 T C 1.725 176.424 174.700 -0.001 0.000 1.037 112 T CA 2.800 64.899 62.100 -0.001 0.000 1.159 112 T CB -0.411 68.464 68.868 0.012 0.000 0.859 112 T HN 0.692 nan 8.240 nan 0.000 0.449 113 N N 0.449 119.150 118.700 0.002 0.000 2.336 113 N HA 0.013 4.752 4.740 -0.000 0.000 0.177 113 N C 1.789 177.299 175.510 -0.000 0.000 1.018 113 N CA 0.598 53.650 53.050 0.003 0.000 0.878 113 N CB -0.255 38.236 38.487 0.006 0.000 0.997 113 N HN 0.306 nan 8.380 nan 0.000 0.433 114 K N 1.790 122.190 120.400 -0.001 0.000 2.442 114 K HA -0.078 4.242 4.320 -0.000 0.000 0.200 114 K C 0.896 177.488 176.600 -0.014 0.000 1.045 114 K CA 0.760 57.046 56.287 -0.002 0.000 0.937 114 K CB 0.074 32.575 32.500 0.002 0.000 0.757 114 K HN 0.184 nan 8.250 nan 0.000 0.474 115 V N -2.184 117.719 119.914 -0.018 0.000 2.967 115 V HA 0.188 4.308 4.120 -0.000 0.000 0.364 115 V C -0.649 175.440 176.094 -0.009 0.000 1.373 115 V CA -0.297 61.989 62.300 -0.023 0.000 1.193 115 V CB -0.360 31.434 31.823 -0.047 0.000 1.236 115 V HN 0.345 nan 8.190 nan 0.000 0.582 116 E N 1.101 121.300 120.200 -0.002 0.000 2.116 116 E HA -0.304 4.046 4.350 -0.000 0.000 0.209 116 E C 1.303 177.911 176.600 0.014 0.000 1.364 116 E CA 0.811 57.215 56.400 0.006 0.000 0.708 116 E CB -1.950 27.754 29.700 0.007 0.000 1.090 116 E HN 1.698 nan 8.360 nan 0.000 0.340 117 G N 0.582 109.392 108.800 0.016 0.000 2.148 117 G HA2 -0.379 3.580 3.960 -0.000 0.000 0.254 117 G HA3 -0.379 3.580 3.960 -0.000 0.000 0.254 117 G C -0.032 174.901 174.900 0.055 0.000 0.981 117 G CA 0.219 45.340 45.100 0.035 0.000 0.670 117 G HN 0.535 nan 8.290 nan 0.000 0.528 118 N N -0.177 118.545 118.700 0.037 0.000 2.437 118 N HA 0.508 5.248 4.740 -0.000 0.000 0.243 118 N C 0.943 176.493 175.510 0.067 0.000 1.041 118 N CA -0.636 52.449 53.050 0.058 0.000 0.940 118 N CB 0.078 38.584 38.487 0.031 0.000 1.133 118 N HN 0.105 nan 8.380 nan 0.000 0.506 119 F N 2.906 122.855 119.950 -0.002 0.000 2.126 119 F HA -0.155 4.372 4.527 -0.001 0.000 0.299 119 F C 2.063 177.860 175.800 -0.005 0.000 1.096 119 F CA 1.498 59.496 58.000 -0.003 0.000 1.255 119 F CB 0.192 39.189 39.000 -0.005 0.000 0.997 119 F HN 0.583 nan 8.300 nan 0.000 0.479 120 E N 0.463 120.785 120.200 0.204 0.000 2.160 120 E HA -0.240 4.110 4.350 -0.000 0.000 0.195 120 E C 1.674 178.272 176.600 -0.003 0.000 0.991 120 E CA 1.714 58.182 56.400 0.114 0.000 0.810 120 E CB -0.585 29.173 29.700 0.096 0.000 0.742 120 E HN 0.524 nan 8.360 nan 0.000 0.466 121 N N -1.316 117.368 118.700 -0.027 0.000 2.512 121 N HA -0.039 4.700 4.740 -0.000 0.000 0.183 121 N C 1.429 176.871 175.510 -0.112 0.000 1.073 121 N CA 0.443 53.460 53.050 -0.056 0.000 0.911 121 N CB 0.075 38.540 38.487 -0.037 0.000 0.964 121 N HN 0.229 nan 8.380 nan 0.000 0.447 122 G N 0.716 109.397 108.800 -0.198 0.000 2.459 122 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.213 122 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.213 122 G C 1.392 176.148 174.900 -0.240 0.000 1.155 122 G CA 0.005 44.946 45.100 -0.264 0.000 0.811 122 G HN 0.168 nan 8.290 nan 0.000 0.534 123 I N 0.576 121.002 120.570 -0.240 0.000 2.361 123 I HA -0.081 4.089 4.170 -0.000 0.000 0.251 123 I C 2.571 178.641 176.117 -0.079 0.000 1.133 123 I CA 1.002 62.224 61.300 -0.130 0.000 1.413 123 I CB -0.014 37.965 38.000 -0.035 0.000 1.073 123 I HN 0.114 nan 8.210 nan 0.000 0.424 124 E N 1.301 121.455 120.200 -0.077 0.000 2.076 124 E HA -0.166 4.183 4.350 -0.000 0.000 0.190 124 E C 1.939 178.488 176.600 -0.085 0.000 0.979 124 E CA 0.861 57.225 56.400 -0.061 0.000 0.807 124 E CB -0.249 29.422 29.700 -0.048 0.000 0.761 124 E HN 0.283 nan 8.360 nan 0.000 0.454 125 L N 0.615 121.771 121.223 -0.112 0.000 2.012 125 L HA -0.088 4.251 4.340 -0.000 0.000 0.210 125 L C 2.144 178.930 176.870 -0.139 0.000 1.073 125 L CA 2.484 57.235 54.840 -0.149 0.000 0.748 125 L CB -1.215 40.751 42.059 -0.155 0.000 0.891 125 L HN 0.126 nan 8.230 nan 0.000 0.431 126 A N -0.422 122.333 122.820 -0.108 0.000 1.940 126 A HA -0.286 4.034 4.320 -0.000 0.000 0.219 126 A C 2.538 180.089 177.584 -0.055 0.000 1.176 126 A CA 1.963 53.955 52.037 -0.074 0.000 0.631 126 A CB -0.693 18.269 19.000 -0.064 0.000 0.814 126 A HN 0.543 nan 8.150 nan 0.000 0.446 127 R N -0.422 120.046 120.500 -0.053 0.000 2.115 127 R HA -0.103 4.236 4.340 -0.000 0.000 0.230 127 R C 2.387 178.663 176.300 -0.040 0.000 1.111 127 R CA 1.954 58.033 56.100 -0.034 0.000 0.976 127 R CB -0.343 29.941 30.300 -0.027 0.000 0.870 127 R HN 0.497 nan 8.270 nan 0.000 0.445 128 K N 0.801 121.161 120.400 -0.067 0.000 1.991 128 K HA -0.027 4.293 4.320 -0.000 0.000 0.207 128 K C 1.935 178.502 176.600 -0.055 0.000 1.045 128 K CA 1.496 57.739 56.287 -0.074 0.000 0.937 128 K CB -1.062 31.360 32.500 -0.131 0.000 0.720 128 K HN 0.230 nan 8.250 nan 0.000 0.438 129 I N 0.771 121.293 120.570 -0.080 0.000 2.236 129 I HA -0.357 3.813 4.170 -0.000 0.000 0.249 129 I C 2.836 178.960 176.117 0.012 0.000 1.102 129 I CA 1.870 63.174 61.300 0.006 0.000 1.365 129 I CB -0.062 37.949 38.000 0.019 0.000 1.051 129 I HN 0.410 nan 8.210 nan 0.000 0.420 130 K N 0.359 120.753 120.400 -0.010 0.000 2.026 130 K HA -0.223 4.097 4.320 -0.000 0.000 0.208 130 K C 2.114 178.709 176.600 -0.007 0.000 1.048 130 K CA 1.468 57.750 56.287 -0.009 0.000 0.929 130 K CB -0.026 32.469 32.500 -0.008 0.000 0.713 130 K HN 0.315 nan 8.250 nan 0.000 0.439 131 Q N 0.470 120.266 119.800 -0.006 0.000 1.895 131 Q HA -0.273 4.067 4.340 -0.000 0.000 0.217 131 Q C 1.999 178.001 176.000 0.003 0.000 1.003 131 Q CA 2.163 57.965 55.803 -0.002 0.000 0.871 131 Q CB -0.283 28.452 28.738 -0.004 0.000 0.941 131 Q HN 0.351 nan 8.270 nan 0.000 0.421 132 E N 0.494 120.703 120.200 0.016 0.000 2.181 132 E HA -0.298 4.052 4.350 -0.000 0.000 0.225 132 E C 1.802 178.406 176.600 0.007 0.000 1.073 132 E CA 2.069 58.486 56.400 0.028 0.000 0.916 132 E CB -0.393 29.357 29.700 0.082 0.000 0.793 132 E HN 0.419 nan 8.360 nan 0.000 0.472 133 I N 0.308 120.875 120.570 -0.006 0.000 2.530 133 I HA -0.244 3.925 4.170 -0.000 0.000 0.257 133 I C 2.422 178.518 176.117 -0.035 0.000 1.179 133 I CA 0.370 61.644 61.300 -0.044 0.000 1.440 133 I CB -0.186 37.760 38.000 -0.090 0.000 1.087 133 I HN 0.286 nan 8.210 nan 0.000 0.440 134 L N 0.709 121.921 121.223 -0.018 0.000 2.095 134 L HA -0.118 4.222 4.340 -0.000 0.000 0.204 134 L C 2.129 179.002 176.870 0.005 0.000 1.080 134 L CA 1.829 56.666 54.840 -0.006 0.000 0.759 134 L CB -0.388 41.669 42.059 -0.002 0.000 0.914 134 L HN 0.083 nan 8.230 nan 0.000 0.439 135 E N -0.668 119.534 120.200 0.003 0.000 2.427 135 E HA -0.087 4.263 4.350 -0.000 0.000 0.196 135 E C 1.763 178.364 176.600 0.002 0.000 1.028 135 E CA 0.748 57.151 56.400 0.005 0.000 0.864 135 E CB 0.022 29.725 29.700 0.005 0.000 0.813 135 E HN 0.472 nan 8.360 nan 0.000 0.514 136 K N -0.216 120.182 120.400 -0.004 0.000 2.329 136 K HA 0.138 4.458 4.320 -0.000 0.000 0.198 136 K C 0.946 177.541 176.600 -0.009 0.000 1.085 136 K CA 0.447 56.724 56.287 -0.016 0.000 0.961 136 K CB 0.582 33.063 32.500 -0.032 0.000 0.971 136 K HN -0.076 nan 8.250 nan 0.000 0.502 137 E N 0.315 120.526 120.200 0.019 0.000 2.562 137 E HA 0.043 4.393 4.350 -0.000 0.000 0.214 137 E C 0.014 176.707 176.600 0.154 0.000 0.979 137 E CA 0.315 56.781 56.400 0.111 0.000 1.002 137 E CB 0.939 30.728 29.700 0.150 0.000 1.048 137 E HN 0.256 nan 8.360 nan 0.000 0.488 138 K N 0.982 121.423 120.400 0.068 0.000 3.035 138 K HA -0.215 4.105 4.320 -0.000 0.000 0.262 138 K C 0.250 176.871 176.600 0.034 0.000 1.024 138 K CA 1.361 57.679 56.287 0.051 0.000 0.748 138 K CB -2.886 29.654 32.500 0.066 0.000 1.247 138 K HN 0.287 nan 8.250 nan 0.000 0.482 139 I N 0.974 121.546 120.570 0.003 0.000 2.562 139 I HA 0.483 4.652 4.170 -0.000 0.000 0.301 139 I C 1.016 177.091 176.117 -0.070 0.000 1.003 139 I CA -0.445 60.824 61.300 -0.051 0.000 1.127 139 I CB 2.307 40.249 38.000 -0.098 0.000 1.304 139 I HN 0.507 nan 8.210 nan 0.000 0.446 140 T N 3.814 118.325 114.554 -0.073 0.000 2.829 140 T HA 0.656 5.005 4.350 -0.000 0.000 0.282 140 T C -0.450 174.214 174.700 -0.060 0.000 0.990 140 T CA -0.575 61.498 62.100 -0.045 0.000 1.028 140 T CB 1.287 70.153 68.868 -0.004 0.000 0.951 140 T HN 0.416 nan 8.240 nan 0.000 0.460 141 V N 0.529 120.425 119.914 -0.030 0.000 2.960 141 V HA 0.846 4.966 4.120 -0.000 0.000 0.315 141 V C -0.235 175.866 176.094 0.012 0.000 1.087 141 V CA -0.805 61.497 62.300 0.004 0.000 0.982 141 V CB 1.887 33.725 31.823 0.025 0.000 1.039 141 V HN 0.949 nan 8.190 nan 0.000 0.437 142 T N 2.921 117.483 114.554 0.013 0.000 2.809 142 T HA 0.635 4.985 4.350 -0.000 0.000 0.296 142 T C -0.225 174.487 174.700 0.021 0.000 1.015 142 T CA -0.192 61.926 62.100 0.030 0.000 0.954 142 T CB 0.929 69.830 68.868 0.056 0.000 0.950 142 T HN 1.255 nan 8.240 nan 0.000 0.450 143 V N 1.534 121.467 119.914 0.031 0.000 3.093 143 V HA 1.088 5.207 4.120 -0.000 0.000 0.320 143 V C 0.175 176.329 176.094 0.101 0.000 1.093 143 V CA -0.876 61.449 62.300 0.041 0.000 1.016 143 V CB 1.759 33.587 31.823 0.009 0.000 1.096 143 V HN 0.873 nan 8.190 nan 0.000 0.452 144 G N 0.535 109.421 108.800 0.144 0.000 2.732 144 G HA2 0.590 4.550 3.960 -0.000 0.000 0.295 144 G HA3 0.590 4.550 3.960 -0.000 0.000 0.295 144 G C -1.382 173.584 174.900 0.110 0.000 1.456 144 G CA -0.498 44.682 45.100 0.134 0.000 1.050 144 G HN 1.047 nan 8.290 nan 0.000 0.525 145 V N 1.299 121.256 119.914 0.072 0.000 2.328 145 V HA 0.824 4.944 4.120 -0.000 0.000 0.278 145 V C 0.442 176.645 176.094 0.181 0.000 1.021 145 V CA -0.198 62.121 62.300 0.032 0.000 0.838 145 V CB 0.360 32.121 31.823 -0.103 0.000 0.999 145 V HN 1.231 nan 8.190 nan 0.000 0.447 146 A N 5.755 128.684 122.820 0.182 0.000 2.602 146 A HA 0.852 5.172 4.320 -0.000 0.000 0.290 146 A C -2.625 175.102 177.584 0.239 0.000 1.114 146 A CA -1.298 50.890 52.037 0.253 0.000 0.683 146 A CB 1.453 20.497 19.000 0.073 0.000 1.281 146 A HN 0.466 nan 8.150 nan 0.000 0.416 147 P HA -0.137 nan 4.420 nan 0.000 0.215 147 P C 0.182 177.534 177.300 0.087 0.000 1.157 147 P CA 2.309 65.490 63.100 0.135 0.000 0.874 147 P CB 0.051 31.788 31.700 0.061 0.000 0.790 148 N N -3.181 115.558 118.700 0.066 0.000 3.091 148 N HA 0.235 4.975 4.740 -0.000 0.000 0.329 148 N C 0.409 175.948 175.510 0.049 0.000 1.430 148 N CA -0.794 52.282 53.050 0.043 0.000 0.755 148 N CB 0.422 38.931 38.487 0.037 0.000 1.626 148 N HN -0.323 nan 8.380 nan 0.000 0.614 149 K N -0.651 119.751 120.400 0.002 0.000 2.116 149 K HA 0.121 4.441 4.320 -0.000 0.000 0.203 149 K C 1.448 178.068 176.600 0.034 0.000 1.052 149 K CA 0.875 57.153 56.287 -0.015 0.000 0.952 149 K CB -0.298 31.988 32.500 -0.358 0.000 0.729 149 K HN 0.427 nan 8.250 nan 0.000 0.446 150 I N 1.546 122.151 120.570 0.058 0.000 2.286 150 I HA -0.233 3.937 4.170 -0.000 0.000 0.248 150 I C 2.130 178.270 176.117 0.037 0.000 1.115 150 I CA 1.541 62.891 61.300 0.083 0.000 1.392 150 I CB -1.285 36.826 38.000 0.186 0.000 1.065 150 I HN 0.132 nan 8.210 nan 0.000 0.418 151 L N 0.656 121.896 121.223 0.029 0.000 2.131 151 L HA 0.003 4.343 4.340 -0.000 0.000 0.206 151 L C 2.825 179.655 176.870 -0.066 0.000 1.087 151 L CA 0.963 55.780 54.840 -0.039 0.000 0.767 151 L CB -0.765 41.252 42.059 -0.070 0.000 0.917 151 L HN 0.144 nan 8.230 nan 0.000 0.441 152 A N 0.589 123.410 122.820 0.001 0.000 1.902 152 A HA -0.250 4.070 4.320 -0.000 0.000 0.217 152 A C 2.419 179.969 177.584 -0.056 0.000 1.181 152 A CA 2.070 54.134 52.037 0.046 0.000 0.623 152 A CB -0.375 18.729 19.000 0.174 0.000 0.818 152 A HN 0.347 nan 8.150 nan 0.000 0.443 153 K N -0.365 119.877 120.400 -0.263 0.000 2.007 153 K HA 0.019 4.339 4.320 -0.000 0.000 0.206 153 K C 1.837 178.296 176.600 -0.235 0.000 1.047 153 K CA 1.264 57.164 56.287 -0.645 0.000 0.937 153 K CB -0.318 31.698 32.500 -0.807 0.000 0.718 153 K HN 0.411 nan 8.250 nan 0.000 0.438 154 I N 1.097 121.609 120.570 -0.096 0.000 2.315 154 I HA -0.279 3.890 4.170 -0.000 0.000 0.251 154 I C 2.262 178.426 176.117 0.077 0.000 1.125 154 I CA 0.851 62.171 61.300 0.033 0.000 1.392 154 I CB -0.120 37.964 38.000 0.140 0.000 1.065 154 I HN 0.314 nan 8.210 nan 0.000 0.424 155 I N 0.353 120.925 120.570 0.004 0.000 2.876 155 I HA -0.044 4.126 4.170 -0.000 0.000 0.264 155 I C 2.346 178.498 176.117 0.057 0.000 1.204 155 I CA 0.961 62.267 61.300 0.010 0.000 1.485 155 I CB -0.262 37.665 38.000 -0.122 0.000 1.103 155 I HN 0.067 nan 8.210 nan 0.000 0.446 156 A N -0.135 122.727 122.820 0.071 0.000 1.872 156 A HA -0.165 4.155 4.320 -0.000 0.000 0.214 156 A C 2.042 179.695 177.584 0.116 0.000 1.187 156 A CA 1.841 53.960 52.037 0.138 0.000 0.614 156 A CB -0.737 18.445 19.000 0.303 0.000 0.826 156 A HN 0.450 nan 8.150 nan 0.000 0.442 157 D N -0.042 120.413 120.400 0.092 0.000 2.117 157 D HA -0.133 4.507 4.640 -0.000 0.000 0.197 157 D C 1.535 177.882 176.300 0.078 0.000 0.987 157 D CA 1.225 55.274 54.000 0.081 0.000 0.829 157 D CB -0.240 40.595 40.800 0.058 0.000 0.961 157 D HN 0.433 nan 8.370 nan 0.000 0.460 158 K N 0.231 120.685 120.400 0.089 0.000 2.520 158 K HA -0.052 4.267 4.320 -0.000 0.000 0.197 158 K C 0.979 177.626 176.600 0.078 0.000 1.043 158 K CA 0.383 56.725 56.287 0.091 0.000 0.944 158 K CB 0.126 32.706 32.500 0.133 0.000 0.770 158 K HN -0.109 nan 8.250 nan 0.000 0.480 159 S N -0.003 115.743 115.700 0.077 0.000 2.686 159 S HA 0.177 4.647 4.470 -0.000 0.000 0.223 159 S C 0.356 175.000 174.600 0.074 0.000 0.885 159 S CA -0.546 57.696 58.200 0.069 0.000 1.115 159 S CB 0.057 63.296 63.200 0.066 0.000 1.459 159 S HN 0.057 nan 8.310 nan 0.000 0.444 160 K N 1.486 121.933 120.400 0.078 0.000 2.281 160 K HA -0.008 4.312 4.320 -0.000 0.000 0.203 160 K C -1.880 174.777 176.600 0.093 0.000 1.046 160 K CA 0.686 57.025 56.287 0.087 0.000 0.938 160 K CB -0.783 31.770 32.500 0.088 0.000 0.737 160 K HN 0.413 nan 8.250 nan 0.000 0.458 161 P HA 0.054 nan 4.420 nan 0.000 0.241 161 P C -0.667 176.687 177.300 0.091 0.000 1.760 161 P CA 0.239 63.400 63.100 0.100 0.000 1.081 161 P CB -0.393 31.351 31.700 0.072 0.000 1.975 162 N N 0.477 119.230 118.700 0.089 0.000 2.776 162 N HA -0.153 4.586 4.740 -0.000 0.000 0.250 162 N C 0.446 175.987 175.510 0.052 0.000 1.112 162 N CA 1.062 54.151 53.050 0.064 0.000 0.733 162 N CB -1.491 37.037 38.487 0.068 0.000 1.097 162 N HN 0.360 nan 8.380 nan 0.000 0.558 163 G N -0.162 108.672 108.800 0.056 0.000 2.485 163 G HA2 0.513 4.473 3.960 -0.000 0.000 0.260 163 G HA3 0.513 4.473 3.960 -0.000 0.000 0.260 163 G C 0.013 174.941 174.900 0.047 0.000 1.459 163 G CA 0.089 45.220 45.100 0.053 0.000 1.060 163 G HN 0.797 nan 8.290 nan 0.000 0.546 164 L N -0.091 121.162 121.223 0.050 0.000 2.378 164 L HA 0.326 4.665 4.340 -0.000 0.000 0.256 164 L C 0.530 177.431 176.870 0.052 0.000 1.316 164 L CA -0.595 54.272 54.840 0.045 0.000 0.835 164 L CB -0.259 41.819 42.059 0.033 0.000 0.987 164 L HN 0.849 nan 8.230 nan 0.000 0.534 165 G N 0.905 109.741 108.800 0.060 0.000 2.594 165 G HA2 0.489 4.449 3.960 -0.000 0.000 0.243 165 G HA3 0.489 4.449 3.960 -0.000 0.000 0.243 165 G C -0.659 174.276 174.900 0.058 0.000 1.229 165 G CA -0.147 44.985 45.100 0.054 0.000 0.843 165 G HN 0.223 nan 8.290 nan 0.000 0.578 166 V N 1.997 121.943 119.914 0.053 0.000 2.624 166 V HA 0.258 4.377 4.120 -0.000 0.000 0.294 166 V C -0.407 175.711 176.094 0.041 0.000 1.077 166 V CA -0.414 61.955 62.300 0.115 0.000 0.905 166 V CB 1.515 33.436 31.823 0.162 0.000 1.025 166 V HN 0.664 nan 8.190 nan 0.000 0.440 167 I N 4.892 125.471 120.570 0.016 0.000 2.359 167 I HA 0.478 4.648 4.170 -0.000 0.000 0.284 167 I C 0.564 176.543 176.117 -0.229 0.000 1.018 167 I CA -0.459 60.743 61.300 -0.163 0.000 1.173 167 I CB 1.185 38.986 38.000 -0.332 0.000 1.326 167 I HN 0.516 nan 8.210 nan 0.000 0.462 168 R N 6.334 126.589 120.500 -0.407 0.000 2.582 168 R HA 0.196 4.536 4.340 -0.000 0.000 0.271 168 R C -1.533 174.440 176.300 -0.545 0.000 1.078 168 R CA -1.373 54.200 56.100 -0.879 0.000 1.127 168 R CB 0.304 30.231 30.300 -0.622 0.000 1.038 168 R HN 0.274 nan 8.270 nan 0.000 0.500 169 P HA -0.240 nan 4.420 nan 0.000 0.217 169 P C 0.908 178.113 177.300 -0.159 0.000 1.158 169 P CA 1.850 64.802 63.100 -0.247 0.000 0.887 169 P CB 0.027 31.617 31.700 -0.183 0.000 0.792 170 T N -2.994 111.462 114.554 -0.164 0.000 3.160 170 T HA -0.026 4.324 4.350 -0.000 0.000 0.257 170 T C 0.909 175.566 174.700 -0.072 0.000 1.147 170 T CA 0.439 62.482 62.100 -0.096 0.000 1.064 170 T CB -0.733 68.086 68.868 -0.082 0.000 0.949 170 T HN 0.408 nan 8.240 nan 0.000 0.526 171 E N 0.461 120.608 120.200 -0.090 0.000 2.651 171 E HA 0.335 4.685 4.350 -0.000 0.000 0.208 171 E C 0.852 177.460 176.600 0.012 0.000 0.997 171 E CA -0.293 56.086 56.400 -0.034 0.000 1.020 171 E CB 0.204 29.877 29.700 -0.045 0.000 1.052 171 E HN 0.242 nan 8.360 nan 0.000 0.465 172 V N 0.808 120.719 119.914 -0.006 0.000 2.256 172 V HA -0.230 3.889 4.120 -0.000 0.000 0.240 172 V C 2.417 178.572 176.094 0.101 0.000 1.036 172 V CA 1.898 64.222 62.300 0.041 0.000 1.008 172 V CB -0.447 31.378 31.823 0.004 0.000 0.648 172 V HN 0.240 nan 8.190 nan 0.000 0.453 173 Q N 1.010 120.842 119.800 0.053 0.000 2.248 173 Q HA -0.185 4.154 4.340 -0.000 0.000 0.208 173 Q C 1.761 177.790 176.000 0.048 0.000 0.984 173 Q CA 2.441 58.270 55.803 0.044 0.000 0.875 173 Q CB -0.948 27.802 28.738 0.020 0.000 0.910 173 Q HN 0.814 nan 8.270 nan 0.000 0.433 174 D N -0.868 119.567 120.400 0.058 0.000 2.077 174 D HA -0.186 4.454 4.640 -0.000 0.000 0.197 174 D C 1.605 177.945 176.300 0.067 0.000 0.983 174 D CA 1.157 55.187 54.000 0.049 0.000 0.841 174 D CB -1.099 39.731 40.800 0.051 0.000 0.992 174 D HN 0.356 nan 8.370 nan 0.000 0.450 175 F N 0.902 120.838 119.950 -0.023 0.000 2.085 175 F HA -0.198 4.329 4.527 -0.001 0.000 0.299 175 F C 2.350 178.137 175.800 -0.022 0.000 1.096 175 F CA 1.786 59.775 58.000 -0.019 0.000 1.227 175 F CB -0.288 38.702 39.000 -0.016 0.000 0.983 175 F HN 0.144 nan 8.300 nan 0.000 0.482 176 L N 0.090 121.391 121.223 0.130 0.000 2.079 176 L HA -0.304 4.036 4.340 -0.000 0.000 0.210 176 L C 2.349 179.158 176.870 -0.101 0.000 1.081 176 L CA 1.405 56.255 54.840 0.017 0.000 0.752 176 L CB -0.859 41.243 42.059 0.071 0.000 0.896 176 L HN 0.238 nan 8.230 nan 0.000 0.433 177 N N -0.068 118.586 118.700 -0.076 0.000 2.043 177 N HA -0.229 4.511 4.740 -0.000 0.000 0.193 177 N C 1.520 176.951 175.510 -0.132 0.000 1.037 177 N CA 1.228 54.228 53.050 -0.084 0.000 0.851 177 N CB -0.251 38.205 38.487 -0.053 0.000 1.027 177 N HN 0.329 nan 8.380 nan 0.000 0.422 178 E N 0.635 120.727 120.200 -0.179 0.000 2.365 178 E HA -0.019 4.331 4.350 -0.000 0.000 0.188 178 E C -0.520 175.900 176.600 -0.301 0.000 1.102 178 E CA -0.275 56.004 56.400 -0.202 0.000 0.927 178 E CB -0.332 29.264 29.700 -0.173 0.000 1.073 178 E HN 0.082 nan 8.360 nan 0.000 0.467 179 L N 1.704 122.730 121.223 -0.327 0.000 2.264 179 L HA 0.217 4.557 4.340 -0.000 0.000 0.289 179 L C -0.138 176.617 176.870 -0.192 0.000 1.044 179 L CA -0.359 54.274 54.840 -0.346 0.000 0.807 179 L CB 0.997 42.841 42.059 -0.358 0.000 1.192 179 L HN -0.147 nan 8.230 nan 0.000 0.425 180 D N 3.530 123.838 120.400 -0.154 0.000 2.384 180 D HA 0.102 4.742 4.640 -0.000 0.000 0.244 180 D C 1.248 177.497 176.300 -0.084 0.000 1.251 180 D CA -0.237 53.703 54.000 -0.101 0.000 0.961 180 D CB 0.923 41.676 40.800 -0.078 0.000 1.116 180 D HN 0.376 nan 8.370 nan 0.000 0.484 181 I N 0.661 121.191 120.570 -0.067 0.000 2.480 181 I HA -0.151 4.019 4.170 -0.000 0.000 0.251 181 I C 1.679 177.772 176.117 -0.039 0.000 1.124 181 I CA 0.876 62.141 61.300 -0.058 0.000 1.444 181 I CB -0.788 37.181 38.000 -0.052 0.000 1.098 181 I HN 0.400 nan 8.210 nan 0.000 0.428 182 D N 0.846 121.225 120.400 -0.034 0.000 2.378 182 D HA -0.172 4.468 4.640 -0.000 0.000 0.227 182 D C 0.937 177.229 176.300 -0.013 0.000 1.012 182 D CA 0.659 54.647 54.000 -0.021 0.000 0.905 182 D CB -0.279 40.509 40.800 -0.020 0.000 0.895 182 D HN 0.414 nan 8.370 nan 0.000 0.532 183 E N -0.143 120.046 120.200 -0.018 0.000 2.558 183 E HA 0.265 4.614 4.350 -0.000 0.000 0.205 183 E C 0.086 176.693 176.600 0.012 0.000 1.006 183 E CA -0.253 56.147 56.400 -0.002 0.000 0.961 183 E CB 1.011 30.705 29.700 -0.009 0.000 1.044 183 E HN 0.344 nan 8.360 nan 0.000 0.465 184 I N 2.442 123.016 120.570 0.008 0.000 2.378 184 I HA 0.289 4.459 4.170 -0.000 0.000 0.291 184 I C -2.371 173.789 176.117 0.071 0.000 0.992 184 I CA -2.529 58.787 61.300 0.028 0.000 1.154 184 I CB 1.360 39.348 38.000 -0.019 0.000 1.315 184 I HN -0.287 nan 8.210 nan 0.000 0.448 185 P HA 0.100 nan 4.420 nan 0.000 0.265 185 P C 0.839 178.201 177.300 0.104 0.000 1.193 185 P CA 0.713 63.861 63.100 0.081 0.000 0.765 185 P CB 0.673 32.410 31.700 0.061 0.000 0.823 186 G N 2.561 111.376 108.800 0.026 0.000 2.268 186 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.240 186 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.240 186 G C 0.192 175.105 174.900 0.021 0.000 1.010 186 G CA -0.467 44.614 45.100 -0.032 0.000 0.618 186 G HN 0.468 nan 8.290 nan 0.000 0.516 187 I N 2.683 123.299 120.570 0.077 0.000 2.474 187 I HA 0.484 4.654 4.170 -0.000 0.000 0.287 187 I C 1.476 177.606 176.117 0.023 0.000 1.048 187 I CA 0.128 61.462 61.300 0.056 0.000 1.383 187 I CB 0.581 38.611 38.000 0.051 0.000 1.412 187 I HN 0.204 nan 8.210 nan 0.000 0.531 188 G N 3.428 112.234 108.800 0.010 0.000 2.507 188 G HA2 0.297 4.257 3.960 -0.000 0.000 0.271 188 G HA3 0.297 4.257 3.960 -0.000 0.000 0.271 188 G C 0.866 175.766 174.900 0.000 0.000 1.189 188 G CA -0.102 44.999 45.100 0.003 0.000 0.859 188 G HN 0.716 nan 8.290 nan 0.000 0.542 189 S N 0.018 115.717 115.700 -0.001 0.000 2.428 189 S HA -0.120 4.350 4.470 -0.000 0.000 0.230 189 S C 2.154 176.750 174.600 -0.007 0.000 1.014 189 S CA 1.020 59.218 58.200 -0.004 0.000 0.957 189 S CB -0.118 63.080 63.200 -0.004 0.000 0.784 189 S HN 0.255 nan 8.310 nan 0.000 0.499 190 V N 1.417 121.328 119.914 -0.006 0.000 2.453 190 V HA -0.010 4.110 4.120 -0.000 0.000 0.247 190 V C 2.345 178.433 176.094 -0.010 0.000 1.048 190 V CA 1.416 63.712 62.300 -0.008 0.000 1.049 190 V CB -0.601 31.218 31.823 -0.007 0.000 0.672 190 V HN 0.425 nan 8.190 nan 0.000 0.457 191 L N 0.540 121.757 121.223 -0.009 0.000 2.156 191 L HA 0.096 4.436 4.340 -0.000 0.000 0.208 191 L C 2.388 179.249 176.870 -0.016 0.000 1.095 191 L CA 2.027 56.860 54.840 -0.013 0.000 0.770 191 L CB -0.822 41.231 42.059 -0.010 0.000 0.914 191 L HN 0.211 nan 8.230 nan 0.000 0.439 192 A N -0.516 122.296 122.820 -0.013 0.000 1.898 192 A HA -0.207 4.113 4.320 -0.000 0.000 0.216 192 A C 2.449 180.021 177.584 -0.020 0.000 1.181 192 A CA 1.589 53.616 52.037 -0.017 0.000 0.620 192 A CB -0.524 18.468 19.000 -0.014 0.000 0.819 192 A HN 0.425 nan 8.150 nan 0.000 0.442 193 R N -1.284 119.206 120.500 -0.016 0.000 2.127 193 R HA -0.140 4.199 4.340 -0.000 0.000 0.238 193 R C 2.394 178.683 176.300 -0.018 0.000 1.134 193 R CA 1.542 57.633 56.100 -0.016 0.000 0.975 193 R CB -0.155 30.137 30.300 -0.013 0.000 0.865 193 R HN 0.411 nan 8.270 nan 0.000 0.447 194 R N 0.815 121.304 120.500 -0.019 0.000 2.073 194 R HA 0.007 4.346 4.340 -0.000 0.000 0.229 194 R C 1.883 178.168 176.300 -0.026 0.000 1.120 194 R CA 1.280 57.367 56.100 -0.021 0.000 0.967 194 R CB -0.465 29.822 30.300 -0.021 0.000 0.862 194 R HN 0.185 nan 8.270 nan 0.000 0.436 195 L N 0.611 121.817 121.223 -0.029 0.000 2.201 195 L HA -0.083 4.257 4.340 -0.000 0.000 0.212 195 L C 1.212 178.062 176.870 -0.033 0.000 1.105 195 L CA 0.940 55.759 54.840 -0.035 0.000 0.775 195 L CB -0.361 41.674 42.059 -0.040 0.000 0.913 195 L HN 0.216 nan 8.230 nan 0.000 0.440 196 N N -0.260 118.423 118.700 -0.029 0.000 2.463 196 N HA -0.085 4.655 4.740 -0.000 0.000 0.181 196 N C 1.453 176.948 175.510 -0.024 0.000 1.078 196 N CA 0.629 53.662 53.050 -0.028 0.000 0.902 196 N CB 0.208 38.680 38.487 -0.026 0.000 0.970 196 N HN 0.462 nan 8.380 nan 0.000 0.451 197 E N 0.346 120.532 120.200 -0.023 0.000 2.140 197 E HA 0.118 4.467 4.350 -0.000 0.000 0.191 197 E C 1.194 177.782 176.600 -0.021 0.000 0.973 197 E CA 0.314 56.702 56.400 -0.020 0.000 0.829 197 E CB 0.129 29.818 29.700 -0.018 0.000 0.781 197 E HN 0.228 nan 8.360 nan 0.000 0.466 198 L N 0.119 121.327 121.223 -0.024 0.000 2.650 198 L HA 0.142 4.482 4.340 -0.000 0.000 0.235 198 L C 1.089 177.943 176.870 -0.026 0.000 1.149 198 L CA 0.348 55.173 54.840 -0.025 0.000 0.887 198 L CB -0.124 41.918 42.059 -0.029 0.000 1.021 198 L HN 0.299 nan 8.230 nan 0.000 0.441 199 G N 0.809 109.594 108.800 -0.026 0.000 2.132 199 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.234 199 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.234 199 G C 0.142 175.023 174.900 -0.032 0.000 0.989 199 G CA -0.326 44.758 45.100 -0.027 0.000 0.676 199 G HN 0.324 nan 8.290 nan 0.000 0.522 200 I N 1.164 121.713 120.570 -0.036 0.000 2.310 200 I HA 0.242 4.411 4.170 -0.000 0.000 0.287 200 I C 1.209 177.300 176.117 -0.044 0.000 1.073 200 I CA -0.743 60.532 61.300 -0.042 0.000 1.216 200 I CB 1.200 39.172 38.000 -0.048 0.000 1.415 200 I HN 0.012 nan 8.210 nan 0.000 0.480 201 Q N 3.758 123.531 119.800 -0.045 0.000 2.287 201 Q HA 0.210 4.550 4.340 -0.000 0.000 0.201 201 Q C 0.361 176.326 176.000 -0.058 0.000 0.946 201 Q CA 0.827 56.602 55.803 -0.047 0.000 0.868 201 Q CB 0.457 29.169 28.738 -0.043 0.000 0.967 201 Q HN 0.445 nan 8.270 nan 0.000 0.516 202 K N 1.167 121.529 120.400 -0.063 0.000 2.156 202 K HA 0.166 4.486 4.320 -0.000 0.000 0.250 202 K C 1.132 177.683 176.600 -0.081 0.000 0.955 202 K CA -0.532 55.708 56.287 -0.079 0.000 0.855 202 K CB 1.739 34.191 32.500 -0.079 0.000 1.101 202 K HN -0.051 nan 8.250 nan 0.000 0.434 203 L N 3.581 124.746 121.223 -0.097 0.000 2.043 203 L HA -0.320 4.019 4.340 -0.000 0.000 0.212 203 L C 2.576 179.395 176.870 -0.084 0.000 1.075 203 L CA 2.702 57.481 54.840 -0.101 0.000 0.752 203 L CB -0.744 41.246 42.059 -0.113 0.000 0.891 203 L HN 0.813 nan 8.230 nan 0.000 0.432 204 R N -0.199 120.256 120.500 -0.075 0.000 2.096 204 R HA -0.229 4.111 4.340 -0.000 0.000 0.240 204 R C 1.924 178.195 176.300 -0.050 0.000 1.139 204 R CA 2.045 58.111 56.100 -0.057 0.000 0.952 204 R CB -2.171 28.097 30.300 -0.053 0.000 0.854 204 R HN 0.655 nan 8.270 nan 0.000 0.436 205 D N 0.689 121.059 120.400 -0.051 0.000 2.315 205 D HA -0.115 4.525 4.640 -0.000 0.000 0.211 205 D C 1.774 178.047 176.300 -0.044 0.000 0.977 205 D CA 0.932 54.906 54.000 -0.044 0.000 0.894 205 D CB -0.116 40.657 40.800 -0.044 0.000 0.910 205 D HN 0.371 nan 8.370 nan 0.000 0.490 206 I N 0.796 121.334 120.570 -0.053 0.000 2.208 206 I HA -0.224 3.946 4.170 -0.000 0.000 0.245 206 I C 2.352 178.448 176.117 -0.036 0.000 1.097 206 I CA 0.814 62.081 61.300 -0.055 0.000 1.363 206 I CB -0.733 37.223 38.000 -0.073 0.000 1.051 206 I HN 0.093 nan 8.210 nan 0.000 0.413 207 L N 0.222 121.428 121.223 -0.029 0.000 2.362 207 L HA -0.151 4.189 4.340 -0.000 0.000 0.219 207 L C 2.776 179.640 176.870 -0.009 0.000 1.134 207 L CA 1.035 55.868 54.840 -0.013 0.000 0.807 207 L CB -0.834 41.218 42.059 -0.012 0.000 0.927 207 L HN 0.296 nan 8.230 nan 0.000 0.447 208 S N 0.815 116.505 115.700 -0.016 0.000 2.371 208 S HA -0.029 4.441 4.470 -0.000 0.000 0.224 208 S C 1.564 176.158 174.600 -0.009 0.000 1.029 208 S CA 1.413 59.605 58.200 -0.013 0.000 0.978 208 S CB -0.343 62.846 63.200 -0.018 0.000 0.833 208 S HN 0.315 nan 8.310 nan 0.000 0.466 209 K N 1.541 121.932 120.400 -0.015 0.000 2.230 209 K HA 0.470 4.790 4.320 -0.000 0.000 0.253 209 K C -0.240 176.363 176.600 0.004 0.000 1.008 209 K CA 0.002 56.281 56.287 -0.014 0.000 0.910 209 K CB -0.291 32.189 32.500 -0.033 0.000 0.994 209 K HN 0.775 nan 8.250 nan 0.000 0.495 210 N N -0.934 117.775 118.700 0.014 0.000 2.372 210 N HA 0.162 4.902 4.740 -0.000 0.000 0.291 210 N C 0.548 176.104 175.510 0.077 0.000 1.024 210 N CA -0.691 52.390 53.050 0.052 0.000 0.873 210 N CB 0.880 39.394 38.487 0.045 0.000 1.206 210 N HN 0.663 nan 8.380 nan 0.000 0.486 211 Y N 3.770 124.065 120.300 -0.007 0.000 2.226 211 Y HA -0.482 4.068 4.550 -0.000 0.000 0.259 211 Y C 1.249 177.147 175.900 -0.003 0.000 1.310 211 Y CA 2.944 61.041 58.100 -0.005 0.000 1.067 211 Y CB -0.581 37.879 38.460 -0.001 0.000 0.876 211 Y HN 0.815 nan 8.280 nan 0.000 0.519 212 N N -1.307 117.485 118.700 0.153 0.000 2.223 212 N HA -0.136 4.604 4.740 -0.000 0.000 0.185 212 N C 2.010 177.502 175.510 -0.030 0.000 1.016 212 N CA 1.052 54.143 53.050 0.069 0.000 0.863 212 N CB -0.343 38.199 38.487 0.092 0.000 0.983 212 N HN 0.653 nan 8.380 nan 0.000 0.429 213 E N 1.334 121.516 120.200 -0.030 0.000 2.204 213 E HA -0.069 4.281 4.350 -0.000 0.000 0.194 213 E C 1.773 178.319 176.600 -0.089 0.000 0.989 213 E CA 0.657 57.031 56.400 -0.044 0.000 0.824 213 E CB -0.567 29.116 29.700 -0.028 0.000 0.756 213 E HN 0.391 nan 8.360 nan 0.000 0.477 214 L N -0.598 120.530 121.223 -0.158 0.000 2.145 214 L HA 0.021 4.361 4.340 -0.000 0.000 0.201 214 L C 2.871 179.576 176.870 -0.275 0.000 1.075 214 L CA 1.622 56.329 54.840 -0.222 0.000 0.773 214 L CB 0.053 41.943 42.059 -0.282 0.000 0.936 214 L HN 0.527 nan 8.230 nan 0.000 0.451 215 E N 0.347 120.299 120.200 -0.412 0.000 2.118 215 E HA -0.330 4.020 4.350 -0.000 0.000 0.195 215 E C 2.149 178.670 176.600 -0.131 0.000 0.992 215 E CA 1.437 57.649 56.400 -0.312 0.000 0.804 215 E CB -0.059 29.481 29.700 -0.268 0.000 0.741 215 E HN 0.312 nan 8.360 nan 0.000 0.458 216 K N 0.198 120.540 120.400 -0.097 0.000 2.074 216 K HA -0.182 4.137 4.320 -0.000 0.000 0.209 216 K C 1.962 178.531 176.600 -0.051 0.000 1.048 216 K CA 1.463 57.719 56.287 -0.051 0.000 0.926 216 K CB 0.005 32.481 32.500 -0.040 0.000 0.713 216 K HN 0.187 nan 8.250 nan 0.000 0.444 217 I N 0.570 121.099 120.570 -0.068 0.000 2.315 217 I HA -0.086 4.084 4.170 -0.000 0.000 0.233 217 I C 1.727 177.812 176.117 -0.054 0.000 1.067 217 I CA 0.730 61.996 61.300 -0.056 0.000 1.376 217 I CB -1.397 36.567 38.000 -0.060 0.000 1.143 217 I HN 0.113 nan 8.210 nan 0.000 0.421 218 T N 0.482 114.993 114.554 -0.071 0.000 2.652 218 T HA 0.202 4.552 4.350 -0.000 0.000 0.345 218 T C 1.241 175.913 174.700 -0.047 0.000 1.051 218 T CA 0.419 62.486 62.100 -0.055 0.000 1.021 218 T CB 0.402 69.229 68.868 -0.069 0.000 1.141 218 T HN 0.475 nan 8.240 nan 0.000 0.518 219 G N -0.175 108.610 108.800 -0.025 0.000 2.813 219 G HA2 0.261 4.221 3.960 -0.000 0.000 0.208 219 G HA3 0.261 4.221 3.960 -0.000 0.000 0.208 219 G C 1.022 175.911 174.900 -0.018 0.000 1.395 219 G CA 2.309 47.401 45.100 -0.013 0.000 0.849 219 G HN 0.924 nan 8.290 nan 0.000 0.617 220 K N -2.503 117.900 120.400 0.005 0.000 2.432 220 K HA 0.587 4.907 4.320 -0.000 0.000 0.143 220 K C 2.133 178.798 176.600 0.109 0.000 2.184 220 K CA 1.241 57.554 56.287 0.044 0.000 1.300 220 K CB -0.835 31.718 32.500 0.088 0.000 2.435 220 K HN 1.046 nan 8.250 nan 0.000 0.512 221 A N 1.744 124.612 122.820 0.081 0.000 1.969 221 A HA -0.002 4.317 4.320 -0.000 0.000 0.218 221 A C 2.127 179.774 177.584 0.104 0.000 1.169 221 A CA 1.979 54.070 52.037 0.090 0.000 0.635 221 A CB -0.290 18.736 19.000 0.045 0.000 0.810 221 A HN 0.508 nan 8.150 nan 0.000 0.445 222 K N -0.307 120.141 120.400 0.080 0.000 2.228 222 K HA 0.133 4.453 4.320 -0.000 0.000 0.202 222 K C 2.235 178.908 176.600 0.120 0.000 1.051 222 K CA 0.727 57.107 56.287 0.154 0.000 0.960 222 K CB -0.183 32.379 32.500 0.104 0.000 0.743 222 K HN 0.413 nan 8.250 nan 0.000 0.458 223 A N 1.821 124.655 122.820 0.024 0.000 1.858 223 A HA -0.126 4.194 4.320 -0.000 0.000 0.216 223 A C 2.122 179.770 177.584 0.108 0.000 1.190 223 A CA 1.203 53.194 52.037 -0.077 0.000 0.617 223 A CB -0.698 18.047 19.000 -0.424 0.000 0.827 223 A HN 0.135 nan 8.150 nan 0.000 0.443 224 L N -1.736 119.642 121.223 0.257 0.000 2.083 224 L HA -0.209 4.131 4.340 -0.000 0.000 0.209 224 L C 2.621 179.596 176.870 0.174 0.000 1.083 224 L CA 1.794 56.798 54.840 0.274 0.000 0.752 224 L CB -0.756 41.448 42.059 0.241 0.000 0.899 224 L HN 0.627 nan 8.230 nan 0.000 0.433 225 Y N 1.094 121.379 120.300 -0.025 0.000 2.070 225 Y HA -0.251 4.298 4.550 -0.001 0.000 0.279 225 Y C 2.347 178.109 175.900 -0.229 0.000 1.134 225 Y CA 1.468 59.428 58.100 -0.232 0.000 1.113 225 Y CB -0.636 37.676 38.460 -0.247 0.000 0.981 225 Y HN -0.060 nan 8.280 nan 0.000 0.487 226 L N -0.300 120.669 121.223 -0.423 0.000 2.013 226 L HA -0.290 4.050 4.340 -0.000 0.000 0.212 226 L C 2.737 179.460 176.870 -0.247 0.000 1.073 226 L CA 1.655 56.223 54.840 -0.453 0.000 0.753 226 L CB -0.854 41.057 42.059 -0.248 0.000 0.890 226 L HN 0.340 nan 8.230 nan 0.000 0.432 227 L N 0.047 121.212 121.223 -0.097 0.000 2.012 227 L HA -0.297 4.043 4.340 -0.000 0.000 0.210 227 L C 3.259 180.117 176.870 -0.020 0.000 1.073 227 L CA 2.065 56.893 54.840 -0.020 0.000 0.748 227 L CB -0.690 41.420 42.059 0.086 0.000 0.891 227 L HN 0.285 nan 8.230 nan 0.000 0.431 228 K N -0.216 120.186 120.400 0.003 0.000 2.009 228 K HA -0.257 4.063 4.320 -0.000 0.000 0.210 228 K C 1.913 178.526 176.600 0.021 0.000 1.049 228 K CA 1.929 58.257 56.287 0.068 0.000 0.929 228 K CB -1.408 31.226 32.500 0.224 0.000 0.714 228 K HN 0.207 nan 8.250 nan 0.000 0.440 229 L N 0.648 121.794 121.223 -0.128 0.000 1.990 229 L HA -0.111 4.229 4.340 -0.000 0.000 0.213 229 L C 2.813 179.636 176.870 -0.080 0.000 1.072 229 L CA 2.614 57.364 54.840 -0.149 0.000 0.755 229 L CB -1.093 40.712 42.059 -0.424 0.000 0.889 229 L HN 0.508 nan 8.230 nan 0.000 0.432 230 A N -0.793 121.962 122.820 -0.109 0.000 1.896 230 A HA -0.337 3.982 4.320 -0.000 0.000 0.220 230 A C 1.981 179.551 177.584 -0.022 0.000 1.206 230 A CA 2.457 54.455 52.037 -0.066 0.000 0.647 230 A CB -0.810 18.151 19.000 -0.064 0.000 0.828 230 A HN 0.775 nan 8.150 nan 0.000 0.455 231 Q N -1.403 118.395 119.800 -0.005 0.000 2.320 231 Q HA 0.159 4.499 4.340 -0.000 0.000 0.201 231 Q C 0.266 176.283 176.000 0.028 0.000 0.910 231 Q CA 0.198 56.009 55.803 0.012 0.000 0.946 231 Q CB -0.049 28.699 28.738 0.017 0.000 1.062 231 Q HN 0.675 nan 8.270 nan 0.000 0.503 232 N N 0.191 118.914 118.700 0.038 0.000 2.727 232 N HA -0.264 4.475 4.740 -0.000 0.000 0.251 232 N C 0.308 175.859 175.510 0.067 0.000 1.040 232 N CA 1.262 54.348 53.050 0.059 0.000 0.712 232 N CB -0.994 37.521 38.487 0.046 0.000 0.912 232 N HN 0.464 nan 8.380 nan 0.000 0.545 233 K N -0.265 120.191 120.400 0.092 0.000 2.172 233 K HA 0.107 4.426 4.320 -0.000 0.000 0.203 233 K C 0.836 177.505 176.600 0.115 0.000 1.040 233 K CA 0.934 57.272 56.287 0.086 0.000 0.974 233 K CB -0.766 31.788 32.500 0.089 0.000 0.857 233 K HN 0.372 nan 8.250 nan 0.000 0.464 234 Y N 2.855 123.168 120.300 0.022 0.000 2.671 234 Y HA 0.103 4.653 4.550 -0.000 0.000 0.365 234 Y C 1.036 176.951 175.900 0.025 0.000 1.273 234 Y CA 0.478 58.600 58.100 0.038 0.000 1.904 234 Y CB -1.337 37.161 38.460 0.064 0.000 1.704 234 Y HN 0.381 nan 8.280 nan 0.000 0.376 235 S N 2.686 118.307 115.700 -0.132 0.000 2.694 235 S HA 0.495 4.965 4.470 -0.000 0.000 0.211 235 S C 0.617 175.089 174.600 -0.214 0.000 1.328 235 S CA -0.102 58.028 58.200 -0.117 0.000 1.236 235 S CB -0.520 62.648 63.200 -0.053 0.000 1.121 235 S HN 0.656 nan 8.310 nan 0.000 0.517 236 E N 2.239 122.214 120.200 -0.374 0.000 2.299 236 E HA 0.487 4.837 4.350 -0.000 0.000 0.272 236 E C -2.542 173.936 176.600 -0.203 0.000 1.043 236 E CA -1.618 54.571 56.400 -0.351 0.000 0.895 236 E CB -0.743 28.662 29.700 -0.492 0.000 1.011 236 E HN 0.504 nan 8.360 nan 0.000 0.432 237 P HA 0.124 nan 4.420 nan 0.000 0.271 237 P C -0.521 176.715 177.300 -0.107 0.000 1.238 237 P CA -0.499 62.541 63.100 -0.099 0.000 0.794 237 P CB 0.713 32.370 31.700 -0.071 0.000 0.959 238 V N 0.101 119.975 119.914 -0.067 0.000 2.394 238 V HA 0.479 4.599 4.120 -0.000 0.000 0.282 238 V C 0.594 176.678 176.094 -0.017 0.000 1.031 238 V CA -0.144 62.127 62.300 -0.048 0.000 0.881 238 V CB 0.602 32.433 31.823 0.014 0.000 0.982 238 V HN 0.608 nan 8.190 nan 0.000 0.451 239 E N 3.455 123.650 120.200 -0.008 0.000 2.109 239 E HA 0.315 4.664 4.350 -0.000 0.000 0.278 239 E C 0.084 176.699 176.600 0.024 0.000 0.954 239 E CA -0.884 55.518 56.400 0.004 0.000 0.779 239 E CB 0.694 30.392 29.700 -0.003 0.000 1.093 239 E HN 0.655 nan 8.360 nan 0.000 0.401 240 N N 2.870 121.582 118.700 0.021 0.000 2.349 240 N HA 0.008 4.747 4.740 -0.000 0.000 0.296 240 N C -0.586 174.937 175.510 0.022 0.000 1.304 240 N CA 0.620 53.685 53.050 0.024 0.000 1.051 240 N CB -0.623 37.874 38.487 0.016 0.000 1.466 240 N HN 0.735 nan 8.380 nan 0.000 0.487 241 K N -1.237 119.182 120.400 0.032 0.000 2.610 241 K HA 0.313 4.632 4.320 -0.000 0.000 0.278 241 K C -1.379 175.246 176.600 0.041 0.000 0.964 241 K CA -0.982 55.322 56.287 0.029 0.000 0.859 241 K CB 0.508 33.022 32.500 0.024 0.000 1.434 241 K HN -0.007 nan 8.250 nan 0.000 0.410 242 S N 0.784 116.506 115.700 0.037 0.000 2.462 242 S HA 0.296 4.766 4.470 -0.000 0.000 0.294 242 S C -0.059 174.568 174.600 0.044 0.000 1.144 242 S CA -0.715 57.513 58.200 0.047 0.000 1.088 242 S CB 0.865 64.099 63.200 0.056 0.000 1.009 242 S HN 0.664 nan 8.310 nan 0.000 0.484 243 K N 3.693 124.120 120.400 0.045 0.000 2.404 243 K HA 0.277 4.597 4.320 -0.000 0.000 0.194 243 K C -0.066 176.545 176.600 0.018 0.000 1.023 243 K CA 0.158 56.467 56.287 0.036 0.000 1.094 243 K CB 0.039 32.568 32.500 0.048 0.000 0.841 243 K HN 0.614 nan 8.250 nan 0.000 0.523 244 I N 3.191 123.770 120.570 0.015 0.000 2.416 244 I HA 0.095 4.265 4.170 -0.000 0.000 0.288 244 I C -2.230 173.828 176.117 -0.099 0.000 1.051 244 I CA -2.052 59.226 61.300 -0.037 0.000 1.375 244 I CB 0.773 38.764 38.000 -0.015 0.000 1.407 244 I HN -0.165 nan 8.210 nan 0.000 0.516 245 P HA 0.408 nan 4.420 nan 0.000 0.281 245 P C -1.168 175.861 177.300 -0.451 0.000 1.281 245 P CA -0.456 62.550 63.100 -0.156 0.000 0.811 245 P CB 0.824 32.490 31.700 -0.056 0.000 1.154 246 H N -1.316 117.775 119.070 0.034 0.000 3.029 246 H HA 0.578 5.134 4.556 -0.000 0.000 0.358 246 H C -0.612 174.736 175.328 0.033 0.000 1.129 246 H CA -0.568 55.503 56.048 0.039 0.000 1.230 246 H CB 2.120 31.888 29.762 0.010 0.000 1.827 246 H HN 0.617 nan 8.280 nan 0.000 0.530 247 G N 1.875 110.777 108.800 0.170 0.000 2.667 247 G HA2 0.563 4.523 3.960 -0.000 0.000 0.298 247 G HA3 0.563 4.523 3.960 -0.000 0.000 0.298 247 G C -1.060 173.837 174.900 -0.005 0.000 1.377 247 G CA -0.727 44.395 45.100 0.037 0.000 0.964 247 G HN 0.254 nan 8.290 nan 0.000 0.493 248 R N 0.441 120.736 120.500 -0.342 0.000 2.532 248 R HA 0.453 4.793 4.340 -0.000 0.000 0.297 248 R C -1.716 174.304 176.300 -0.466 0.000 0.984 248 R CA -0.752 55.244 56.100 -0.173 0.000 0.884 248 R CB 1.717 31.993 30.300 -0.041 0.000 1.182 248 R HN 0.584 nan 8.270 nan 0.000 0.442 249 Y N 1.835 122.177 120.300 0.070 0.000 2.462 249 Y HA 0.564 5.114 4.550 -0.000 0.000 0.346 249 Y C 0.157 176.095 175.900 0.063 0.000 0.976 249 Y CA -0.876 57.262 58.100 0.063 0.000 1.044 249 Y CB 1.800 40.288 38.460 0.046 0.000 1.230 249 Y HN 0.291 nan 8.280 nan 0.000 0.455 250 L N 1.837 123.177 121.223 0.195 0.000 2.333 250 L HA 0.660 5.000 4.340 -0.000 0.000 0.269 250 L C -0.180 176.718 176.870 0.048 0.000 1.010 250 L CA -0.803 54.121 54.840 0.141 0.000 0.818 250 L CB 2.239 44.430 42.059 0.219 0.000 1.306 250 L HN 0.624 nan 8.230 nan 0.000 0.430 251 T N 2.616 117.161 114.554 -0.016 0.000 2.845 251 T HA 0.486 4.836 4.350 -0.000 0.000 0.288 251 T C 0.085 174.621 174.700 -0.273 0.000 0.980 251 T CA -0.447 61.601 62.100 -0.086 0.000 1.071 251 T CB 0.770 69.610 68.868 -0.047 0.000 0.941 251 T HN 0.223 nan 8.240 nan 0.000 0.487 252 L N 4.512 125.558 121.223 -0.296 0.000 2.453 252 L HA 0.232 4.572 4.340 -0.000 0.000 0.261 252 L C -1.073 175.620 176.870 -0.295 0.000 1.179 252 L CA -1.705 52.854 54.840 -0.469 0.000 0.813 252 L CB 0.178 42.045 42.059 -0.320 0.000 1.110 252 L HN 0.464 nan 8.230 nan 0.000 0.466 253 P HA -0.156 nan 4.420 nan 0.000 0.211 253 P C -1.007 176.381 177.300 0.147 0.000 1.181 253 P CA 1.479 64.602 63.100 0.039 0.000 0.929 253 P CB 0.025 31.863 31.700 0.229 0.000 0.789 254 Y N -3.627 116.632 120.300 -0.068 0.000 2.605 254 Y HA 0.577 5.127 4.550 -0.000 0.000 0.343 254 Y C -0.380 175.493 175.900 -0.045 0.000 1.036 254 Y CA -1.849 56.224 58.100 -0.044 0.000 1.065 254 Y CB 0.511 38.957 38.460 -0.023 0.000 1.288 254 Y HN -0.269 nan 8.280 nan 0.000 0.481 255 N N 2.080 120.703 118.700 -0.129 0.000 2.468 255 N HA 0.293 5.033 4.740 -0.000 0.000 0.265 255 N C -0.135 175.176 175.510 -0.331 0.000 1.199 255 N CA 0.420 53.349 53.050 -0.203 0.000 0.928 255 N CB 1.213 39.657 38.487 -0.071 0.000 1.059 255 N HN 0.956 nan 8.380 nan 0.000 0.467 256 T N -1.341 113.010 114.554 -0.338 0.000 2.671 256 T HA 0.524 4.873 4.350 -0.000 0.000 0.300 256 T C 0.179 174.790 174.700 -0.148 0.000 1.238 256 T CA -0.853 61.079 62.100 -0.280 0.000 1.020 256 T CB 1.786 70.394 68.868 -0.434 0.000 1.503 256 T HN 0.470 nan 8.240 nan 0.000 0.497 257 R N -0.205 120.237 120.500 -0.096 0.000 2.549 257 R HA 0.269 4.608 4.340 -0.000 0.000 0.361 257 R C 0.259 176.539 176.300 -0.034 0.000 0.969 257 R CA -0.548 55.522 56.100 -0.050 0.000 1.158 257 R CB 0.261 30.545 30.300 -0.026 0.000 1.456 257 R HN 0.651 nan 8.270 nan 0.000 0.540 258 D N 0.100 120.473 120.400 -0.044 0.000 2.126 258 D HA -0.042 4.598 4.640 -0.000 0.000 0.240 258 D C 0.907 177.203 176.300 -0.006 0.000 1.316 258 D CA 0.791 54.782 54.000 -0.015 0.000 0.945 258 D CB 1.009 41.804 40.800 -0.009 0.000 1.301 258 D HN -0.172 nan 8.370 nan 0.000 0.537 259 V N -1.023 118.896 119.914 0.008 0.000 3.110 259 V HA 0.020 4.140 4.120 -0.000 0.000 0.233 259 V C 2.035 178.140 176.094 0.018 0.000 1.550 259 V CA 0.759 63.067 62.300 0.012 0.000 1.186 259 V CB -0.310 31.519 31.823 0.011 0.000 1.052 259 V HN 0.598 nan 8.190 nan 0.000 0.452 260 K N 0.354 120.765 120.400 0.018 0.000 2.209 260 K HA -0.056 4.263 4.320 -0.000 0.000 0.204 260 K C 1.891 178.511 176.600 0.033 0.000 1.048 260 K CA 2.018 58.315 56.287 0.016 0.000 0.940 260 K CB -0.748 31.763 32.500 0.018 0.000 0.729 260 K HN 0.370 nan 8.250 nan 0.000 0.451 261 V N 0.454 120.397 119.914 0.049 0.000 2.500 261 V HA -0.017 4.103 4.120 -0.000 0.000 0.243 261 V C 2.365 178.541 176.094 0.137 0.000 1.039 261 V CA 1.114 63.469 62.300 0.092 0.000 1.053 261 V CB -0.162 31.699 31.823 0.063 0.000 0.695 261 V HN 0.508 nan 8.190 nan 0.000 0.463 262 I N -0.301 120.314 120.570 0.075 0.000 2.233 262 I HA -0.190 3.980 4.170 -0.000 0.000 0.243 262 I C 2.415 178.598 176.117 0.111 0.000 1.093 262 I CA 1.200 62.553 61.300 0.088 0.000 1.380 262 I CB -0.365 37.655 38.000 0.033 0.000 1.067 262 I HN 0.272 nan 8.210 nan 0.000 0.413 263 L N 1.861 123.119 121.223 0.058 0.000 2.013 263 L HA -0.150 4.189 4.340 -0.000 0.000 0.212 263 L C -0.507 176.363 176.870 -0.001 0.000 1.073 263 L CA 2.460 57.317 54.840 0.029 0.000 0.753 263 L CB -1.511 40.549 42.059 0.002 0.000 0.890 263 L HN 0.066 nan 8.230 nan 0.000 0.432 264 P HA -0.180 nan 4.420 nan 0.000 0.218 264 P C 0.902 178.102 177.300 -0.166 0.000 1.148 264 P CA 1.443 64.463 63.100 -0.133 0.000 0.822 264 P CB -0.134 31.466 31.700 -0.166 0.000 0.784 265 Y N -1.775 118.515 120.300 -0.016 0.000 2.529 265 Y HA 0.054 4.603 4.550 -0.001 0.000 0.290 265 Y C 1.850 177.754 175.900 0.006 0.000 1.177 265 Y CA 0.370 58.470 58.100 -0.001 0.000 1.305 265 Y CB -0.357 38.105 38.460 0.004 0.000 1.047 265 Y HN -0.087 nan 8.280 nan 0.000 0.522 266 L N -0.556 120.738 121.223 0.117 0.000 2.467 266 L HA 0.133 4.472 4.340 -0.000 0.000 0.213 266 L C 1.821 178.735 176.870 0.073 0.000 1.053 266 L CA 1.271 56.165 54.840 0.090 0.000 0.847 266 L CB -0.245 41.860 42.059 0.077 0.000 1.075 266 L HN -0.186 nan 8.230 nan 0.000 0.479 267 K N -0.151 120.274 120.400 0.041 0.000 2.148 267 K HA -0.165 4.155 4.320 -0.000 0.000 0.204 267 K C 1.996 178.634 176.600 0.063 0.000 1.050 267 K CA 1.051 57.377 56.287 0.065 0.000 0.942 267 K CB -0.040 32.351 32.500 -0.181 0.000 0.724 267 K HN 0.219 nan 8.250 nan 0.000 0.446 268 K N 0.898 121.297 120.400 -0.002 0.000 2.103 268 K HA -0.068 4.252 4.320 -0.000 0.000 0.204 268 K C 2.039 178.666 176.600 0.044 0.000 1.052 268 K CA 1.047 57.333 56.287 -0.002 0.000 0.945 268 K CB 0.004 32.474 32.500 -0.051 0.000 0.722 268 K HN 0.084 nan 8.250 nan 0.000 0.443 269 A N 1.256 124.110 122.820 0.056 0.000 1.969 269 A HA -0.085 4.235 4.320 -0.000 0.000 0.218 269 A C 2.023 179.624 177.584 0.028 0.000 1.169 269 A CA 0.989 53.044 52.037 0.029 0.000 0.635 269 A CB -0.375 18.623 19.000 -0.004 0.000 0.810 269 A HN 0.275 nan 8.150 nan 0.000 0.445 270 I N 0.015 120.620 120.570 0.058 0.000 2.202 270 I HA -0.231 3.938 4.170 -0.000 0.000 0.242 270 I C 1.976 178.139 176.117 0.078 0.000 1.091 270 I CA 1.077 62.418 61.300 0.068 0.000 1.368 270 I CB -0.478 37.539 38.000 0.027 0.000 1.058 270 I HN 0.285 nan 8.210 nan 0.000 0.410 271 N N 0.972 119.710 118.700 0.063 0.000 2.205 271 N HA -0.188 4.552 4.740 -0.000 0.000 0.186 271 N C 1.663 177.228 175.510 0.091 0.000 1.015 271 N CA 1.357 54.441 53.050 0.057 0.000 0.862 271 N CB -0.222 38.304 38.487 0.064 0.000 0.986 271 N HN 0.514 nan 8.380 nan 0.000 0.429 272 E N 0.418 120.663 120.200 0.076 0.000 2.122 272 E HA 0.101 4.450 4.350 -0.000 0.000 0.190 272 E C 1.896 178.535 176.600 0.066 0.000 0.977 272 E CA 0.657 57.094 56.400 0.062 0.000 0.820 272 E CB -0.002 29.727 29.700 0.048 0.000 0.770 272 E HN 0.299 nan 8.360 nan 0.000 0.462 273 A N 0.490 123.360 122.820 0.084 0.000 1.969 273 A HA -0.157 4.163 4.320 -0.000 0.000 0.218 273 A C 1.678 179.299 177.584 0.063 0.000 1.169 273 A CA 1.004 53.080 52.037 0.064 0.000 0.635 273 A CB -0.525 18.511 19.000 0.059 0.000 0.810 273 A HN 0.230 nan 8.150 nan 0.000 0.445 274 Y N 0.162 120.435 120.300 -0.044 0.000 2.314 274 Y HA -0.102 4.448 4.550 -0.000 0.000 0.293 274 Y C 2.438 178.307 175.900 -0.052 0.000 1.129 274 Y CA 1.383 59.450 58.100 -0.055 0.000 1.201 274 Y CB -0.137 38.280 38.460 -0.072 0.000 0.999 274 Y HN 0.436 nan 8.280 nan 0.000 0.541 275 N N 0.603 119.361 118.700 0.097 0.000 2.270 275 N HA -0.129 4.610 4.740 -0.000 0.000 0.181 275 N C 1.466 176.959 175.510 -0.029 0.000 1.016 275 N CA 1.309 54.379 53.050 0.033 0.000 0.870 275 N CB 0.097 38.604 38.487 0.033 0.000 0.979 275 N HN 0.321 nan 8.380 nan 0.000 0.431 276 K N 0.670 121.036 120.400 -0.056 0.000 2.551 276 K HA 0.301 4.621 4.320 -0.000 0.000 0.204 276 K C -0.021 176.420 176.600 -0.266 0.000 1.033 276 K CA 0.038 56.241 56.287 -0.141 0.000 1.187 276 K CB -0.112 32.311 32.500 -0.128 0.000 0.900 276 K HN 0.023 nan 8.250 nan 0.000 0.499 277 V N 0.315 120.112 119.914 -0.195 0.000 3.078 277 V HA 0.287 4.407 4.120 -0.000 0.000 0.311 277 V C -0.673 175.336 176.094 -0.141 0.000 1.138 277 V CA -0.962 61.215 62.300 -0.205 0.000 1.007 277 V CB 2.192 33.895 31.823 -0.202 0.000 1.045 277 V HN 0.539 nan 8.190 nan 0.000 0.432 278 N N 1.807 120.444 118.700 -0.105 0.000 2.453 278 N HA 0.575 5.315 4.740 -0.000 0.000 0.270 278 N C -0.004 175.467 175.510 -0.065 0.000 1.195 278 N CA 0.334 53.341 53.050 -0.072 0.000 0.902 278 N CB 1.013 39.471 38.487 -0.049 0.000 1.186 278 N HN 0.991 nan 8.380 nan 0.000 0.510 279 G N 0.076 108.819 108.800 -0.096 0.000 2.328 279 G HA2 0.111 4.071 3.960 -0.000 0.000 0.299 279 G HA3 0.111 4.071 3.960 -0.000 0.000 0.299 279 G C -1.192 173.626 174.900 -0.135 0.000 1.435 279 G CA -1.159 43.891 45.100 -0.084 0.000 0.865 279 G HN 0.068 nan 8.290 nan 0.000 0.601 280 I N -0.296 120.214 120.570 -0.100 0.000 2.826 280 I HA 0.201 4.371 4.170 -0.000 0.000 0.295 280 I C -2.404 173.632 176.117 -0.134 0.000 1.213 280 I CA -0.984 60.246 61.300 -0.117 0.000 1.436 280 I CB -0.399 37.571 38.000 -0.049 0.000 1.348 280 I HN 0.072 nan 8.210 nan 0.000 0.570 281 P HA 0.402 nan 4.420 nan 0.000 0.284 281 P C 0.291 177.560 177.300 -0.052 0.000 1.258 281 P CA -0.534 62.485 63.100 -0.134 0.000 0.824 281 P CB 1.172 32.748 31.700 -0.205 0.000 1.038 282 M N 0.019 119.622 119.600 0.004 0.000 2.461 282 M HA 0.171 4.651 4.480 -0.000 0.000 0.255 282 M C 0.745 177.128 176.300 0.139 0.000 1.137 282 M CA 0.797 56.138 55.300 0.067 0.000 1.086 282 M CB 0.377 33.017 32.600 0.066 0.000 1.356 282 M HN 0.273 nan 8.290 nan 0.000 0.487 283 R N 0.730 121.289 120.500 0.099 0.000 2.803 283 R HA 0.791 5.131 4.340 -0.000 0.000 0.276 283 R C -1.224 175.139 176.300 0.104 0.000 0.978 283 R CA -0.528 55.652 56.100 0.133 0.000 0.939 283 R CB 2.503 32.855 30.300 0.087 0.000 1.179 283 R HN 0.057 nan 8.270 nan 0.000 0.472 284 I N -0.023 120.629 120.570 0.136 0.000 2.722 284 I HA 0.400 4.570 4.170 -0.000 0.000 0.295 284 I C -0.760 175.418 176.117 0.102 0.000 1.161 284 I CA -0.787 60.574 61.300 0.102 0.000 1.032 284 I CB 2.708 40.767 38.000 0.098 0.000 1.244 284 I HN 0.403 nan 8.210 nan 0.000 0.421 285 T N 3.804 118.405 114.554 0.079 0.000 2.928 285 T HA 0.387 4.737 4.350 -0.000 0.000 0.296 285 T C -0.599 174.143 174.700 0.070 0.000 1.000 285 T CA -0.445 61.702 62.100 0.078 0.000 0.989 285 T CB 2.130 71.046 68.868 0.080 0.000 1.005 285 T HN 0.235 nan 8.240 nan 0.000 0.442 286 V N 4.912 124.871 119.914 0.074 0.000 2.368 286 V HA 0.384 4.503 4.120 -0.000 0.000 0.266 286 V C -0.293 175.856 176.094 0.092 0.000 1.045 286 V CA -0.564 61.779 62.300 0.072 0.000 0.899 286 V CB 0.361 32.225 31.823 0.068 0.000 1.006 286 V HN 0.698 nan 8.190 nan 0.000 0.470 287 I N 4.832 125.478 120.570 0.128 0.000 2.312 287 I HA 0.599 4.769 4.170 -0.000 0.000 0.290 287 I C 0.505 176.719 176.117 0.161 0.000 1.008 287 I CA 0.015 61.422 61.300 0.178 0.000 1.226 287 I CB 1.620 39.833 38.000 0.354 0.000 1.371 287 I HN 0.638 nan 8.210 nan 0.000 0.468 288 A N 7.886 130.768 122.820 0.104 0.000 2.267 288 A HA 0.737 5.057 4.320 -0.000 0.000 0.315 288 A C -0.305 177.312 177.584 0.055 0.000 1.297 288 A CA -0.469 51.614 52.037 0.077 0.000 0.865 288 A CB 0.113 19.143 19.000 0.051 0.000 1.165 288 A HN 0.637 nan 8.150 nan 0.000 0.513 289 I N 3.440 124.040 120.570 0.050 0.000 2.365 289 I HA 0.271 4.441 4.170 -0.000 0.000 0.291 289 I C 0.382 176.502 176.117 0.005 0.000 1.004 289 I CA 0.197 61.507 61.300 0.017 0.000 1.311 289 I CB 1.225 39.226 38.000 0.001 0.000 1.401 289 I HN 0.643 nan 8.210 nan 0.000 0.491 290 M N 3.373 122.973 119.600 -0.001 0.000 2.849 290 M HA 0.300 4.780 4.480 -0.000 0.000 0.299 290 M C 1.632 177.925 176.300 -0.012 0.000 1.223 290 M CA -0.363 54.932 55.300 -0.008 0.000 0.856 290 M CB 1.032 33.630 32.600 -0.003 0.000 1.680 290 M HN 0.693 nan 8.290 nan 0.000 0.506 291 E N 0.625 120.817 120.200 -0.014 0.000 2.147 291 E HA -0.226 4.124 4.350 -0.000 0.000 0.199 291 E C 0.961 177.558 176.600 -0.006 0.000 1.005 291 E CA 2.386 58.780 56.400 -0.011 0.000 0.810 291 E CB -0.976 28.719 29.700 -0.009 0.000 0.736 291 E HN 0.752 nan 8.360 nan 0.000 0.460 292 D N -1.104 119.293 120.400 -0.005 0.000 2.003 292 D HA 0.261 4.901 4.640 -0.000 0.000 0.251 292 D C 0.537 176.834 176.300 -0.006 0.000 1.063 292 D CA 1.236 55.234 54.000 -0.003 0.000 0.968 292 D CB -0.172 40.627 40.800 -0.002 0.000 1.349 292 D HN 0.358 nan 8.370 nan 0.000 0.514 293 L N -0.587 120.632 121.223 -0.007 0.000 3.546 293 L HA 0.212 4.551 4.340 -0.000 0.000 0.258 293 L C -2.197 174.668 176.870 -0.009 0.000 0.984 293 L CA -0.294 54.539 54.840 -0.011 0.000 1.078 293 L CB 1.376 43.429 42.059 -0.011 0.000 1.801 293 L HN 0.599 nan 8.230 nan 0.000 0.497 294 D N 3.264 123.657 120.400 -0.011 0.000 2.599 294 D HA 0.102 4.742 4.640 -0.000 0.000 0.157 294 D C -1.501 174.797 176.300 -0.003 0.000 0.780 294 D CA -0.522 53.474 54.000 -0.007 0.000 1.151 294 D CB -0.231 40.568 40.800 -0.003 0.000 5.161 294 D HN 0.459 nan 8.370 nan 0.000 0.552 295 I N 1.818 122.387 120.570 -0.001 0.000 2.638 295 I HA 0.461 4.631 4.170 -0.000 0.000 0.286 295 I C 0.070 176.197 176.117 0.017 0.000 1.088 295 I CA -0.837 60.468 61.300 0.008 0.000 1.397 295 I CB 1.162 39.165 38.000 0.006 0.000 1.414 295 I HN 0.532 nan 8.210 nan 0.000 0.566 296 L N 5.576 126.816 121.223 0.028 0.000 2.568 296 L HA 0.375 4.715 4.340 -0.000 0.000 0.262 296 L C -0.539 176.357 176.870 0.045 0.000 0.980 296 L CA 0.036 54.895 54.840 0.031 0.000 0.882 296 L CB 1.349 43.424 42.059 0.026 0.000 1.198 296 L HN 0.821 nan 8.230 nan 0.000 0.425 297 S N 5.130 120.857 115.700 0.046 0.000 2.739 297 S HA 0.779 5.249 4.470 -0.000 0.000 0.306 297 S C -0.817 173.813 174.600 0.050 0.000 1.115 297 S CA -0.496 57.739 58.200 0.058 0.000 0.985 297 S CB 2.372 65.611 63.200 0.065 0.000 1.133 297 S HN 0.669 nan 8.310 nan 0.000 0.541 298 K N 0.488 120.922 120.400 0.057 0.000 2.385 298 K HA 0.320 4.640 4.320 -0.000 0.000 0.341 298 K C -0.756 175.881 176.600 0.062 0.000 1.328 298 K CA -0.065 56.252 56.287 0.051 0.000 1.154 298 K CB 0.206 32.732 32.500 0.043 0.000 1.409 298 K HN 1.020 nan 8.250 nan 0.000 0.464 299 G N 0.943 109.781 108.800 0.064 0.000 2.788 299 G HA2 0.846 4.805 3.960 -0.000 0.000 0.293 299 G HA3 0.846 4.805 3.960 -0.000 0.000 0.293 299 G C -1.426 173.523 174.900 0.082 0.000 1.305 299 G CA -0.535 44.614 45.100 0.082 0.000 1.005 299 G HN 0.528 nan 8.290 nan 0.000 0.496 300 K N -1.085 119.392 120.400 0.128 0.000 2.482 300 K HA 0.886 5.206 4.320 -0.000 0.000 0.251 300 K C -0.461 176.256 176.600 0.195 0.000 0.936 300 K CA -0.246 56.105 56.287 0.105 0.000 0.791 300 K CB 0.951 33.504 32.500 0.088 0.000 1.213 300 K HN 1.358 nan 8.250 nan 0.000 0.428 301 K N 1.717 122.164 120.400 0.078 0.000 2.185 301 K HA 0.858 5.178 4.320 -0.000 0.000 0.269 301 K C -1.034 175.606 176.600 0.067 0.000 0.987 301 K CA -0.525 55.852 56.287 0.149 0.000 0.865 301 K CB 0.438 32.979 32.500 0.067 0.000 1.090 301 K HN 0.528 nan 8.250 nan 0.000 0.450 302 F N 1.283 121.239 119.950 0.010 0.000 2.495 302 F HA 0.484 5.011 4.527 -0.001 0.000 0.327 302 F C 1.707 177.510 175.800 0.005 0.000 1.103 302 F CA -0.892 57.113 58.000 0.009 0.000 0.949 302 F CB 2.010 41.017 39.000 0.011 0.000 1.142 302 F HN 0.719 nan 8.300 nan 0.000 0.457 303 K N 0.865 121.351 120.400 0.143 0.000 2.062 303 K HA -0.059 4.261 4.320 -0.000 0.000 0.205 303 K C 2.106 178.769 176.600 0.104 0.000 1.051 303 K CA 1.927 58.267 56.287 0.089 0.000 0.941 303 K CB -2.059 30.468 32.500 0.045 0.000 0.719 303 K HN 0.951 nan 8.250 nan 0.000 0.440 304 H N -1.376 117.776 119.070 0.136 0.000 2.306 304 H HA 0.015 4.571 4.556 -0.000 0.000 0.289 304 H C 2.551 177.920 175.328 0.067 0.000 1.081 304 H CA 3.426 59.538 56.048 0.106 0.000 1.163 304 H CB -0.700 29.147 29.762 0.143 0.000 1.357 304 H HN 1.215 nan 8.280 nan 0.000 0.524 305 G N -2.281 106.556 108.800 0.061 0.000 3.743 305 G HA2 0.257 4.217 3.960 -0.000 0.000 0.220 305 G HA3 0.257 4.217 3.960 -0.000 0.000 0.220 305 G C 0.811 175.678 174.900 -0.054 0.000 0.914 305 G CA 0.355 45.460 45.100 0.008 0.000 0.851 305 G HN 1.250 nan 8.290 nan 0.000 0.573 306 I N -0.657 119.832 120.570 -0.135 0.000 1.559 306 I HA -0.160 4.010 4.170 -0.000 0.000 0.310 306 I C 0.562 176.591 176.117 -0.145 0.000 3.208 306 I CA 1.893 63.027 61.300 -0.277 0.000 1.061 306 I CB -1.403 36.442 38.000 -0.258 0.000 2.592 306 I HN 2.151 nan 8.210 nan 0.000 0.697 307 S N -1.112 114.557 115.700 -0.052 0.000 2.769 307 S HA 0.066 4.536 4.470 -0.000 0.000 0.269 307 S C -0.061 174.440 174.600 -0.165 0.000 0.604 307 S CA -0.019 58.175 58.200 -0.011 0.000 1.254 307 S CB -0.611 62.550 63.200 -0.066 0.000 1.487 307 S HN 1.336 nan 8.310 nan 0.000 0.535 308 I N 1.782 122.170 120.570 -0.304 0.000 2.248 308 I HA -0.125 4.044 4.170 -0.000 0.000 0.248 308 I C 2.040 177.702 176.117 -0.760 0.000 1.107 308 I CA 2.247 63.062 61.300 -0.808 0.000 1.373 308 I CB -0.715 36.908 38.000 -0.627 0.000 1.055 308 I HN 0.774 nan 8.210 nan 0.000 0.418 309 D N 0.774 120.951 120.400 -0.372 0.000 2.156 309 D HA -0.208 4.432 4.640 -0.000 0.000 0.190 309 D C 1.727 177.917 176.300 -0.184 0.000 0.998 309 D CA 1.883 55.761 54.000 -0.203 0.000 0.842 309 D CB -0.552 40.188 40.800 -0.100 0.000 0.974 309 D HN 0.457 nan 8.370 nan 0.000 0.447 310 N N 0.983 119.572 118.700 -0.185 0.000 2.459 310 N HA -0.037 4.703 4.740 -0.000 0.000 0.181 310 N C 1.654 177.053 175.510 -0.185 0.000 1.046 310 N CA 0.720 53.681 53.050 -0.149 0.000 0.904 310 N CB -0.233 38.143 38.487 -0.184 0.000 0.964 310 N HN 0.117 nan 8.380 nan 0.000 0.444 311 A N 1.517 124.153 122.820 -0.307 0.000 1.851 311 A HA -0.185 4.134 4.320 -0.000 0.000 0.216 311 A C 1.949 179.435 177.584 -0.163 0.000 1.195 311 A CA 1.167 53.026 52.037 -0.296 0.000 0.622 311 A CB -1.252 17.412 19.000 -0.561 0.000 0.831 311 A HN 0.328 nan 8.150 nan 0.000 0.444 312 Y N 0.035 120.259 120.300 -0.128 0.000 2.081 312 Y HA -0.273 4.276 4.550 -0.000 0.000 0.280 312 Y C 3.096 178.968 175.900 -0.047 0.000 1.163 312 Y CA 1.937 59.984 58.100 -0.088 0.000 1.135 312 Y CB -0.489 37.914 38.460 -0.095 0.000 0.970 312 Y HN 0.420 nan 8.280 nan 0.000 0.498 313 K N 0.442 120.917 120.400 0.124 0.000 2.009 313 K HA -0.155 4.165 4.320 -0.000 0.000 0.210 313 K C 2.043 178.686 176.600 0.072 0.000 1.049 313 K CA 2.002 58.335 56.287 0.078 0.000 0.929 313 K CB -1.520 31.012 32.500 0.054 0.000 0.714 313 K HN 0.209 nan 8.250 nan 0.000 0.440 314 V N 0.844 120.796 119.914 0.063 0.000 2.358 314 V HA -0.160 3.960 4.120 -0.000 0.000 0.246 314 V C 2.925 179.075 176.094 0.094 0.000 1.047 314 V CA 1.788 64.150 62.300 0.104 0.000 1.035 314 V CB -0.783 31.121 31.823 0.135 0.000 0.658 314 V HN 0.706 nan 8.190 nan 0.000 0.452 315 A N -0.088 122.776 122.820 0.073 0.000 1.873 315 A HA -0.334 3.986 4.320 -0.000 0.000 0.218 315 A C 2.268 179.895 177.584 0.072 0.000 1.193 315 A CA 2.232 54.315 52.037 0.075 0.000 0.629 315 A CB -0.727 18.319 19.000 0.076 0.000 0.826 315 A HN 0.623 nan 8.150 nan 0.000 0.447 316 E N -0.610 119.633 120.200 0.072 0.000 2.233 316 E HA -0.278 4.072 4.350 -0.000 0.000 0.199 316 E C 1.087 177.718 176.600 0.052 0.000 1.004 316 E CA 1.590 58.024 56.400 0.057 0.000 0.819 316 E CB -0.110 29.621 29.700 0.051 0.000 0.738 316 E HN 0.598 nan 8.360 nan 0.000 0.478 317 D N -0.067 120.369 120.400 0.061 0.000 2.149 317 D HA -0.054 4.585 4.640 -0.000 0.000 0.206 317 D C 2.032 178.364 176.300 0.053 0.000 0.967 317 D CA 0.618 54.652 54.000 0.056 0.000 0.848 317 D CB -0.209 40.629 40.800 0.064 0.000 0.998 317 D HN 0.227 nan 8.370 nan 0.000 0.474 318 L N 0.974 122.235 121.223 0.063 0.000 2.131 318 L HA -0.110 4.230 4.340 -0.000 0.000 0.210 318 L C 2.393 179.293 176.870 0.050 0.000 1.092 318 L CA 0.465 55.340 54.840 0.059 0.000 0.759 318 L CB -0.229 41.872 42.059 0.071 0.000 0.903 318 L HN 0.142 nan 8.230 nan 0.000 0.435 319 L N -0.119 121.134 121.223 0.050 0.000 2.027 319 L HA -0.162 4.178 4.340 -0.000 0.000 0.206 319 L C 2.855 179.746 176.870 0.035 0.000 1.074 319 L CA 1.657 56.523 54.840 0.044 0.000 0.745 319 L CB -0.671 41.415 42.059 0.045 0.000 0.898 319 L HN 0.298 nan 8.230 nan 0.000 0.433 320 R N 0.676 121.196 120.500 0.033 0.000 2.096 320 R HA -0.198 4.142 4.340 -0.000 0.000 0.240 320 R C 2.002 178.317 176.300 0.024 0.000 1.139 320 R CA 1.786 57.902 56.100 0.026 0.000 0.952 320 R CB -0.811 29.505 30.300 0.026 0.000 0.854 320 R HN 0.614 nan 8.270 nan 0.000 0.436 321 E N 0.926 121.142 120.200 0.027 0.000 2.038 321 E HA -0.181 4.169 4.350 -0.000 0.000 0.195 321 E C 2.283 178.897 176.600 0.023 0.000 1.000 321 E CA 1.180 57.594 56.400 0.025 0.000 0.803 321 E CB -0.408 29.309 29.700 0.027 0.000 0.750 321 E HN 0.288 nan 8.360 nan 0.000 0.448 322 L N 0.773 122.012 121.223 0.028 0.000 2.129 322 L HA -0.198 4.142 4.340 -0.000 0.000 0.212 322 L C 2.492 179.374 176.870 0.020 0.000 1.087 322 L CA 0.882 55.738 54.840 0.026 0.000 0.757 322 L CB -0.407 41.671 42.059 0.032 0.000 0.896 322 L HN 0.126 nan 8.230 nan 0.000 0.434 323 L N -0.840 120.394 121.223 0.019 0.000 2.552 323 L HA -0.055 4.285 4.340 -0.000 0.000 0.227 323 L C 1.376 178.253 176.870 0.012 0.000 1.146 323 L CA 0.093 54.941 54.840 0.013 0.000 0.858 323 L CB 0.085 42.152 42.059 0.012 0.000 0.969 323 L HN 0.101 nan 8.230 nan 0.000 0.451 324 V N -1.390 118.532 119.914 0.014 0.000 3.271 324 V HA 0.097 4.216 4.120 -0.000 0.000 0.327 324 V C 1.664 177.765 176.094 0.012 0.000 1.389 324 V CA 0.219 62.527 62.300 0.012 0.000 1.156 324 V CB 0.164 31.994 31.823 0.013 0.000 1.103 324 V HN 0.325 nan 8.190 nan 0.000 0.453 325 R N 0.028 120.535 120.500 0.013 0.000 2.342 325 R HA 0.207 4.547 4.340 -0.000 0.000 0.204 325 R C -0.057 176.250 176.300 0.011 0.000 0.882 325 R CA 0.294 56.402 56.100 0.013 0.000 1.041 325 R CB 0.736 31.045 30.300 0.016 0.000 1.188 325 R HN 0.389 nan 8.270 nan 0.000 0.598 326 D N 1.004 121.410 120.400 0.010 0.000 2.602 326 D HA 0.235 4.875 4.640 -0.000 0.000 0.245 326 D C -1.509 174.795 176.300 0.005 0.000 1.325 326 D CA -0.285 53.720 54.000 0.007 0.000 0.952 326 D CB 1.426 42.230 40.800 0.007 0.000 1.317 326 D HN -0.016 nan 8.370 nan 0.000 0.577 327 K N 2.225 122.628 120.400 0.005 0.000 2.259 327 K HA 0.535 4.855 4.320 -0.000 0.000 0.249 327 K C 0.413 177.016 176.600 0.004 0.000 0.942 327 K CA -0.774 55.515 56.287 0.004 0.000 0.816 327 K CB 2.744 35.247 32.500 0.005 0.000 1.155 327 K HN 0.316 nan 8.250 nan 0.000 0.428 328 R N 0.750 121.252 120.500 0.003 0.000 2.658 328 R HA -0.133 4.207 4.340 -0.000 0.000 0.310 328 R C -1.112 175.188 176.300 0.001 0.000 0.508 328 R CA 1.389 57.491 56.100 0.003 0.000 1.522 328 R CB -1.225 29.077 30.300 0.004 0.000 1.547 328 R HN 0.713 nan 8.270 nan 0.000 0.384 329 R N 2.093 122.593 120.500 -0.001 0.000 2.248 329 R HA 0.328 4.668 4.340 -0.000 0.000 0.328 329 R C 0.022 176.315 176.300 -0.011 0.000 1.067 329 R CA -0.202 55.896 56.100 -0.004 0.000 0.924 329 R CB 0.523 30.822 30.300 -0.002 0.000 1.013 329 R HN 0.324 nan 8.270 nan 0.000 0.454 330 N N 1.068 119.757 118.700 -0.019 0.000 2.383 330 N HA 0.248 4.988 4.740 -0.000 0.000 0.288 330 N C -0.385 175.101 175.510 -0.040 0.000 1.320 330 N CA -0.124 52.904 53.050 -0.037 0.000 0.941 330 N CB 0.465 38.921 38.487 -0.051 0.000 1.078 330 N HN 0.119 nan 8.380 nan 0.000 0.509 331 V N 0.605 120.480 119.914 -0.065 0.000 2.612 331 V HA 0.320 4.440 4.120 -0.000 0.000 0.301 331 V C -0.672 175.379 176.094 -0.072 0.000 1.059 331 V CA -0.752 61.516 62.300 -0.054 0.000 0.886 331 V CB 1.733 33.528 31.823 -0.047 0.000 1.007 331 V HN 0.703 nan 8.190 nan 0.000 0.426 332 R N 4.500 124.972 120.500 -0.047 0.000 2.505 332 R HA 0.830 5.170 4.340 -0.000 0.000 0.284 332 R C -0.226 176.054 176.300 -0.032 0.000 1.324 332 R CA -0.630 55.439 56.100 -0.052 0.000 1.432 332 R CB 0.771 31.049 30.300 -0.037 0.000 1.107 332 R HN 0.719 nan 8.270 nan 0.000 0.587 333 R N 1.896 122.373 120.500 -0.039 0.000 1.916 333 R HA -0.086 4.254 4.340 -0.000 0.000 0.427 333 R C -1.721 174.618 176.300 0.065 0.000 1.282 333 R CA -0.091 56.014 56.100 0.008 0.000 0.850 333 R CB -0.399 29.921 30.300 0.035 0.000 2.664 333 R HN 0.598 nan 8.270 nan 0.000 0.561 334 I N 3.271 123.895 120.570 0.091 0.000 2.562 334 I HA 0.892 5.062 4.170 -0.000 0.000 0.301 334 I C 1.062 177.274 176.117 0.159 0.000 1.003 334 I CA 0.051 61.422 61.300 0.118 0.000 1.127 334 I CB 2.062 40.116 38.000 0.091 0.000 1.304 334 I HN 0.719 nan 8.210 nan 0.000 0.446 335 G N 2.696 111.576 108.800 0.134 0.000 2.788 335 G HA2 0.822 4.781 3.960 -0.000 0.000 0.293 335 G HA3 0.822 4.781 3.960 -0.000 0.000 0.293 335 G C -1.787 172.974 174.900 -0.231 0.000 1.392 335 G CA -0.774 44.221 45.100 -0.176 0.000 0.810 335 G HN 0.485 nan 8.290 nan 0.000 0.508 336 V N -0.259 119.361 119.914 -0.489 0.000 3.012 336 V HA 0.646 4.766 4.120 -0.000 0.000 0.307 336 V C -0.769 175.193 176.094 -0.220 0.000 1.166 336 V CA -0.974 61.205 62.300 -0.202 0.000 0.974 336 V CB 2.255 34.027 31.823 -0.086 0.000 1.040 336 V HN 0.821 nan 8.190 nan 0.000 0.428 337 K N 3.979 124.357 120.400 -0.037 0.000 2.621 337 K HA 0.577 4.896 4.320 -0.000 0.000 0.233 337 K C -1.370 175.251 176.600 0.036 0.000 0.972 337 K CA -0.509 55.794 56.287 0.028 0.000 0.988 337 K CB 0.956 33.517 32.500 0.103 0.000 1.187 337 K HN 0.660 nan 8.250 nan 0.000 0.471 338 L N 2.536 123.775 121.223 0.027 0.000 2.417 338 L HA 0.429 4.769 4.340 -0.000 0.000 0.268 338 L C 0.390 177.272 176.870 0.020 0.000 1.158 338 L CA 0.488 55.333 54.840 0.008 0.000 0.819 338 L CB 1.175 43.200 42.059 -0.057 0.000 1.112 338 L HN 0.828 nan 8.230 nan 0.000 0.458 339 D N 0.783 121.190 120.400 0.012 0.000 2.615 339 D HA 0.337 4.976 4.640 -0.000 0.000 0.267 339 D C -0.540 175.769 176.300 0.015 0.000 1.236 339 D CA -0.797 53.214 54.000 0.019 0.000 0.839 339 D CB 0.938 41.754 40.800 0.027 0.000 1.380 339 D HN 0.633 nan 8.370 nan 0.000 0.433 340 N N -0.662 118.050 118.700 0.021 0.000 2.641 340 N HA -0.117 4.622 4.740 -0.000 0.000 0.267 340 N C -0.675 174.839 175.510 0.007 0.000 1.087 340 N CA 0.243 53.306 53.050 0.021 0.000 0.731 340 N CB -1.141 37.363 38.487 0.028 0.000 0.886 340 N HN 0.621 nan 8.380 nan 0.000 0.547 341 I N 1.563 122.136 120.570 0.004 0.000 2.406 341 I HA 0.131 4.300 4.170 -0.000 0.000 0.293 341 I C 1.236 177.346 176.117 -0.011 0.000 1.101 341 I CA -0.203 61.086 61.300 -0.019 0.000 1.334 341 I CB 0.122 38.112 38.000 -0.017 0.000 1.421 341 I HN 0.218 nan 8.210 nan 0.000 0.513 342 I N 7.802 128.362 120.570 -0.018 0.000 2.662 342 I HA 0.017 4.186 4.170 -0.000 0.000 0.285 342 I C 0.471 176.580 176.117 -0.014 0.000 1.161 342 I CA 0.431 61.726 61.300 -0.009 0.000 1.415 342 I CB -0.169 37.826 38.000 -0.009 0.000 1.385 342 I HN 0.500 nan 8.210 nan 0.000 0.552 343 I N 3.849 124.417 120.570 -0.004 0.000 2.693 343 I HA 0.588 4.758 4.170 -0.000 0.000 0.303 343 I C -0.063 176.051 176.117 -0.004 0.000 1.025 343 I CA -0.782 60.514 61.300 -0.007 0.000 1.086 343 I CB 1.834 39.834 38.000 -0.001 0.000 1.268 343 I HN 0.861 nan 8.210 nan 0.000 0.440 344 N N 0.000 118.696 118.700 -0.007 0.000 1.763 344 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 344 N CA 0.000 53.047 53.050 -0.006 0.000 0.885 344 N CB 0.000 38.486 38.487 -0.001 0.000 1.341 344 N HN 0.000 nan 8.380 nan 0.000 0.667