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 1xk3_1_A DATA FIRST_RESID 10 DATA SEQUENCE PQDLSEALKE ATKEVHTQAE NAEFMRNFQK GQVTRDGFKL VMASLYHIYV DATA SEQUENCE ALEEEIERNK ESPVFAPVYF PEELHRKAAL EQDLAFWYGP RWQEVIPYTP DATA SEQUENCE AMQRYVKRLH EVGRTEPELL VAHAYTRYLG DLSGGQVLKK IAQKALDLPS DATA SEQUENCE SGEGLAFFTF PNIASATKFK QLYESRMNSL EMTPAVRQRV IEEAKTAFLL DATA SEQUENCE NIQLFEELQE LLTH 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 10 P HA 0.000 nan 4.420 nan 0.000 0.216 10 P C 0.000 177.291 177.300 -0.015 0.000 1.155 10 P CA 0.000 63.092 63.100 -0.013 0.000 0.800 10 P CB 0.000 31.692 31.700 -0.013 0.000 0.726 11 Q N -0.744 119.047 119.800 -0.015 0.000 2.137 11 Q HA 0.035 4.520 4.340 0.242 0.000 0.198 11 Q C -0.262 175.725 176.000 -0.020 0.000 0.960 11 Q CA 0.799 56.593 55.803 -0.016 0.000 0.847 11 Q CB -0.098 28.633 28.738 -0.013 0.000 0.915 11 Q HN 0.358 nan 8.270 nan 0.000 0.448 12 D N 1.690 122.077 120.400 -0.022 0.000 2.401 12 D HA -0.003 4.782 4.640 0.242 0.000 0.254 12 D C 0.925 177.201 176.300 -0.039 0.000 1.192 12 D CA -0.049 53.934 54.000 -0.028 0.000 0.885 12 D CB 1.679 42.465 40.800 -0.024 0.000 1.147 12 D HN 0.105 nan 8.370 nan 0.000 0.478 13 L N 4.348 125.543 121.223 -0.048 0.000 2.013 13 L HA -0.289 4.196 4.340 0.242 0.000 0.212 13 L C 2.331 179.135 176.870 -0.110 0.000 1.073 13 L CA 2.205 57.004 54.840 -0.070 0.000 0.753 13 L CB -0.962 41.056 42.059 -0.068 0.000 0.890 13 L HN 0.489 nan 8.230 nan 0.000 0.432 14 S N -1.244 114.394 115.700 -0.103 0.000 2.359 14 S HA -0.310 4.305 4.470 0.242 0.000 0.224 14 S C 2.000 176.551 174.600 -0.082 0.000 1.035 14 S CA 1.441 59.566 58.200 -0.126 0.000 1.018 14 S CB -0.924 62.259 63.200 -0.028 0.000 0.876 14 S HN 0.691 nan 8.310 nan 0.000 0.448 15 E N 1.572 121.748 120.200 -0.040 0.000 2.106 15 E HA -0.060 4.435 4.350 0.242 0.000 0.192 15 E C 2.144 178.728 176.600 -0.027 0.000 0.984 15 E CA 0.867 57.256 56.400 -0.019 0.000 0.806 15 E CB -0.474 29.218 29.700 -0.014 0.000 0.750 15 E HN 0.685 nan 8.360 nan 0.000 0.458 16 A N 1.002 123.796 122.820 -0.043 0.000 1.898 16 A HA -0.129 4.336 4.320 0.242 0.000 0.216 16 A C 2.165 179.723 177.584 -0.044 0.000 1.181 16 A CA 0.968 52.982 52.037 -0.039 0.000 0.620 16 A CB -0.583 18.393 19.000 -0.041 0.000 0.819 16 A HN 0.286 nan 8.150 nan 0.000 0.442 17 L N -0.637 120.532 121.223 -0.090 0.000 1.994 17 L HA -0.221 4.264 4.340 0.242 0.000 0.208 17 L C 2.660 179.542 176.870 0.021 0.000 1.071 17 L CA 2.053 56.837 54.840 -0.093 0.000 0.745 17 L CB -0.494 41.340 42.059 -0.374 0.000 0.892 17 L HN 0.448 nan 8.230 nan 0.000 0.431 18 K N 0.280 120.705 120.400 0.042 0.000 2.044 18 K HA -0.290 4.175 4.320 0.242 0.000 0.210 18 K C 2.090 178.707 176.600 0.029 0.000 1.049 18 K CA 2.092 58.438 56.287 0.098 0.000 0.927 18 K CB -0.068 32.486 32.500 0.089 0.000 0.713 18 K HN 0.298 nan 8.250 nan 0.000 0.443 19 E N -0.453 119.750 120.200 0.005 0.000 2.106 19 E HA -0.155 4.340 4.350 0.242 0.000 0.192 19 E C 1.714 178.303 176.600 -0.017 0.000 0.984 19 E CA 0.936 57.330 56.400 -0.010 0.000 0.806 19 E CB -0.096 29.598 29.700 -0.011 0.000 0.750 19 E HN 0.426 nan 8.360 nan 0.000 0.458 20 A N 0.429 123.243 122.820 -0.011 0.000 1.969 20 A HA -0.104 4.361 4.320 0.242 0.000 0.218 20 A C 2.216 179.779 177.584 -0.034 0.000 1.169 20 A CA 1.710 53.739 52.037 -0.013 0.000 0.635 20 A CB -0.575 18.425 19.000 -0.001 0.000 0.810 20 A HN 0.423 nan 8.150 nan 0.000 0.445 21 T N -3.124 111.404 114.554 -0.043 0.000 3.163 21 T HA 0.210 4.705 4.350 0.242 0.000 0.252 21 T C 1.315 175.859 174.700 -0.261 0.000 1.056 21 T CA 0.525 62.516 62.100 -0.180 0.000 0.947 21 T CB 0.169 68.955 68.868 -0.138 0.000 1.016 21 T HN 0.472 nan 8.240 nan 0.000 0.554 22 K N 1.638 121.961 120.400 -0.128 0.000 2.002 22 K HA -0.156 4.310 4.320 0.242 0.000 0.209 22 K C 2.276 178.822 176.600 -0.090 0.000 1.048 22 K CA 1.416 57.643 56.287 -0.100 0.000 0.930 22 K CB -0.163 32.302 32.500 -0.058 0.000 0.714 22 K HN 0.472 nan 8.250 nan 0.000 0.438 23 E N 0.544 120.694 120.200 -0.084 0.000 2.038 23 E HA -0.197 4.298 4.350 0.242 0.000 0.195 23 E C 1.974 178.524 176.600 -0.084 0.000 1.000 23 E CA 2.189 58.553 56.400 -0.061 0.000 0.803 23 E CB -0.108 29.564 29.700 -0.046 0.000 0.750 23 E HN 0.296 nan 8.360 nan 0.000 0.448 24 V N -0.593 119.222 119.914 -0.164 0.000 2.407 24 V HA -0.221 4.045 4.120 0.242 0.000 0.248 24 V C 2.634 178.575 176.094 -0.254 0.000 1.055 24 V CA 2.265 64.448 62.300 -0.195 0.000 1.049 24 V CB -1.067 30.614 31.823 -0.237 0.000 0.662 24 V HN 0.371 nan 8.190 nan 0.000 0.455 25 H N 1.290 120.029 119.070 -0.553 0.000 2.353 25 H HA -0.129 4.570 4.556 0.239 0.000 0.300 25 H C 2.255 177.560 175.328 -0.039 0.000 1.090 25 H CA 2.397 58.252 56.048 -0.321 0.000 1.327 25 H CB -0.365 29.221 29.762 -0.294 0.000 1.383 25 H HN 0.507 nan 8.280 nan 0.000 0.508 26 T N 0.734 115.353 114.554 0.109 0.000 2.867 26 T HA -0.139 4.356 4.350 0.242 0.000 0.268 26 T C 2.007 176.737 174.700 0.050 0.000 1.057 26 T CA 1.224 63.386 62.100 0.103 0.000 1.136 26 T CB -0.108 68.798 68.868 0.064 0.000 0.874 26 T HN 0.429 nan 8.240 nan 0.000 0.466 27 Q N 0.254 120.071 119.800 0.028 0.000 2.119 27 Q HA -0.057 4.428 4.340 0.242 0.000 0.201 27 Q C 2.509 178.560 176.000 0.085 0.000 0.972 27 Q CA 1.281 57.112 55.803 0.046 0.000 0.847 27 Q CB -0.200 28.559 28.738 0.035 0.000 0.903 27 Q HN 0.568 nan 8.270 nan 0.000 0.433 28 A N 0.749 123.624 122.820 0.091 0.000 1.930 28 A HA -0.194 4.271 4.320 0.242 0.000 0.217 28 A C 1.690 179.327 177.584 0.087 0.000 1.175 28 A CA 1.464 53.611 52.037 0.184 0.000 0.627 28 A CB -0.360 18.768 19.000 0.213 0.000 0.815 28 A HN 0.447 nan 8.150 nan 0.000 0.443 29 E N -0.009 120.194 120.200 0.005 0.000 2.150 29 E HA -0.124 4.371 4.350 0.242 0.000 0.193 29 E C 1.212 177.820 176.600 0.014 0.000 0.985 29 E CA 0.898 57.298 56.400 0.000 0.000 0.814 29 E CB -0.137 29.592 29.700 0.049 0.000 0.752 29 E HN 0.497 nan 8.360 nan 0.000 0.466 30 N N 0.764 119.487 118.700 0.037 0.000 2.494 30 N HA 0.019 4.904 4.740 0.242 0.000 0.182 30 N C 0.122 175.660 175.510 0.047 0.000 1.076 30 N CA 0.347 53.420 53.050 0.038 0.000 0.908 30 N CB -0.032 38.481 38.487 0.042 0.000 0.967 30 N HN 0.043 nan 8.380 nan 0.000 0.449 31 A N 1.117 123.979 122.820 0.071 0.000 2.565 31 A HA -0.077 4.388 4.320 0.242 0.000 0.237 31 A C 1.471 179.093 177.584 0.063 0.000 1.053 31 A CA -0.061 52.041 52.037 0.109 0.000 0.755 31 A CB 0.200 19.332 19.000 0.220 0.000 0.980 31 A HN 0.329 nan 8.150 nan 0.000 0.506 32 E N 1.601 121.856 120.200 0.093 0.000 2.033 32 E HA -0.251 4.244 4.350 0.242 0.000 0.199 32 E C 1.446 178.086 176.600 0.067 0.000 1.011 32 E CA 1.962 58.407 56.400 0.074 0.000 0.815 32 E CB -0.207 29.548 29.700 0.093 0.000 0.755 32 E HN 0.832 nan 8.360 nan 0.000 0.451 33 F N 0.674 120.612 119.950 -0.020 0.000 2.091 33 F HA -0.265 4.407 4.527 0.242 0.000 0.299 33 F C 2.278 178.012 175.800 -0.111 0.000 1.103 33 F CA 1.613 59.587 58.000 -0.043 0.000 1.228 33 F CB -0.100 38.886 39.000 -0.024 0.000 0.984 33 F HN 0.103 nan 8.300 nan 0.000 0.477 34 M N -0.261 119.211 119.600 -0.213 0.000 2.319 34 M HA -0.101 4.525 4.480 0.242 0.000 0.265 34 M C 2.187 178.414 176.300 -0.121 0.000 1.068 34 M CA 1.215 56.334 55.300 -0.302 0.000 1.118 34 M CB -0.945 31.385 32.600 -0.450 0.000 1.395 34 M HN 0.176 nan 8.290 nan 0.000 0.435 35 R N 0.479 120.931 120.500 -0.080 0.000 2.070 35 R HA -0.158 4.327 4.340 0.242 0.000 0.232 35 R C 1.860 178.131 176.300 -0.048 0.000 1.138 35 R CA 1.767 57.844 56.100 -0.038 0.000 0.936 35 R CB -0.771 29.517 30.300 -0.019 0.000 0.839 35 R HN 0.401 nan 8.270 nan 0.000 0.429 36 N N 0.571 119.217 118.700 -0.090 0.000 2.061 36 N HA -0.210 4.675 4.740 0.242 0.000 0.193 36 N C 1.496 176.923 175.510 -0.137 0.000 1.030 36 N CA 1.347 54.322 53.050 -0.124 0.000 0.856 36 N CB -0.497 37.885 38.487 -0.175 0.000 1.023 36 N HN 0.104 nan 8.380 nan 0.000 0.424 37 F N 1.640 121.396 119.950 -0.323 0.000 2.065 37 F HA -0.248 4.426 4.527 0.246 0.000 0.298 37 F C 2.252 177.956 175.800 -0.160 0.000 1.112 37 F CA 1.671 59.505 58.000 -0.277 0.000 1.212 37 F CB -0.367 38.443 39.000 -0.317 0.000 0.975 37 F HN 0.132 nan 8.300 nan 0.000 0.476 38 Q N -0.232 119.668 119.800 0.166 0.000 2.124 38 Q HA -0.183 4.302 4.340 0.242 0.000 0.202 38 Q C 1.473 177.477 176.000 0.007 0.000 0.977 38 Q CA 1.475 57.340 55.803 0.103 0.000 0.850 38 Q CB -0.297 28.481 28.738 0.067 0.000 0.901 38 Q HN 0.371 nan 8.270 nan 0.000 0.429 39 K N 0.121 120.503 120.400 -0.030 0.000 2.706 39 K HA 0.053 4.519 4.320 0.242 0.000 0.217 39 K C 0.717 177.262 176.600 -0.091 0.000 1.019 39 K CA 0.359 56.615 56.287 -0.051 0.000 1.181 39 K CB -0.136 32.334 32.500 -0.049 0.000 0.940 39 K HN 0.383 nan 8.250 nan 0.000 0.491 40 G N 1.378 110.102 108.800 -0.127 0.000 2.200 40 G HA2 -0.351 3.754 3.960 0.242 0.000 0.268 40 G HA3 -0.351 3.754 3.960 0.242 0.000 0.268 40 G C -0.023 174.742 174.900 -0.225 0.000 0.986 40 G CA 0.281 45.267 45.100 -0.190 0.000 0.677 40 G HN 0.490 nan 8.290 nan 0.000 0.532 41 Q N -0.102 119.575 119.800 -0.205 0.000 2.490 41 Q HA 0.557 5.042 4.340 0.242 0.000 0.226 41 Q C -0.624 175.217 176.000 -0.265 0.000 1.132 41 Q CA -0.167 55.521 55.803 -0.191 0.000 0.928 41 Q CB 1.778 30.438 28.738 -0.130 0.000 1.299 41 Q HN 0.332 nan 8.270 nan 0.000 0.528 42 V N 2.139 121.876 119.914 -0.295 0.000 2.851 42 V HA 0.538 4.803 4.120 0.242 0.000 0.307 42 V C -0.391 175.597 176.094 -0.177 0.000 1.129 42 V CA -0.381 61.735 62.300 -0.307 0.000 0.932 42 V CB 2.440 33.931 31.823 -0.553 0.000 1.024 42 V HN 0.788 nan 8.190 nan 0.000 0.426 43 T N 3.751 118.263 114.554 -0.071 0.000 2.923 43 T HA 0.532 5.027 4.350 0.242 0.000 0.281 43 T C 1.040 175.754 174.700 0.023 0.000 0.995 43 T CA -0.713 61.375 62.100 -0.020 0.000 0.985 43 T CB 1.430 70.307 68.868 0.016 0.000 1.114 43 T HN 0.638 nan 8.240 nan 0.000 0.548 44 R N 0.733 121.254 120.500 0.035 0.000 2.081 44 R HA -0.056 4.430 4.340 0.242 0.000 0.235 44 R C 1.662 177.986 176.300 0.040 0.000 1.131 44 R CA 1.405 57.540 56.100 0.060 0.000 0.960 44 R CB -0.922 29.448 30.300 0.115 0.000 0.856 44 R HN 0.708 nan 8.270 nan 0.000 0.436 45 D N -0.109 120.324 120.400 0.055 0.000 2.144 45 D HA -0.074 4.711 4.640 0.242 0.000 0.200 45 D C 1.913 178.279 176.300 0.110 0.000 0.978 45 D CA 1.516 55.553 54.000 0.061 0.000 0.833 45 D CB -0.394 40.451 40.800 0.074 0.000 0.961 45 D HN 0.364 nan 8.370 nan 0.000 0.470 46 G N 0.198 109.100 108.800 0.170 0.000 2.404 46 G HA2 -0.263 3.842 3.960 0.242 0.000 0.215 46 G HA3 -0.263 3.842 3.960 0.242 0.000 0.215 46 G C 1.469 176.580 174.900 0.352 0.000 1.174 46 G CA 0.118 45.419 45.100 0.334 0.000 0.780 46 G HN 0.195 nan 8.290 nan 0.000 0.537 47 F N 1.515 121.496 119.950 0.052 0.000 2.171 47 F HA 0.083 4.756 4.527 0.243 0.000 0.300 47 F C 2.657 178.332 175.800 -0.209 0.000 1.090 47 F CA 1.456 59.424 58.000 -0.054 0.000 1.293 47 F CB -0.031 38.797 39.000 -0.287 0.000 1.013 47 F HN 0.031 nan 8.300 nan 0.000 0.486 48 K N 0.069 120.329 120.400 -0.234 0.000 2.057 48 K HA -0.173 4.292 4.320 0.242 0.000 0.207 48 K C 2.154 178.747 176.600 -0.013 0.000 1.049 48 K CA 1.689 57.826 56.287 -0.250 0.000 0.931 48 K CB -0.463 31.894 32.500 -0.239 0.000 0.714 48 K HN 0.318 nan 8.250 nan 0.000 0.440 49 L N 0.458 121.708 121.223 0.044 0.000 2.046 49 L HA -0.184 4.302 4.340 0.242 0.000 0.208 49 L C 2.407 179.261 176.870 -0.026 0.000 1.077 49 L CA 0.845 55.724 54.840 0.065 0.000 0.747 49 L CB -0.340 41.749 42.059 0.049 0.000 0.896 49 L HN 0.092 nan 8.230 nan 0.000 0.432 50 V N -0.436 119.433 119.914 -0.074 0.000 2.548 50 V HA -0.250 4.015 4.120 0.242 0.000 0.249 50 V C 2.456 178.406 176.094 -0.240 0.000 1.055 50 V CA 1.291 63.530 62.300 -0.101 0.000 1.065 50 V CB 0.008 31.866 31.823 0.060 0.000 0.681 50 V HN 0.316 nan 8.190 nan 0.000 0.462 51 M N -0.018 119.346 119.600 -0.393 0.000 2.132 51 M HA -0.030 4.596 4.480 0.242 0.000 0.263 51 M C 2.416 178.595 176.300 -0.201 0.000 1.065 51 M CA 2.043 57.097 55.300 -0.410 0.000 1.122 51 M CB -1.674 30.642 32.600 -0.472 0.000 1.365 51 M HN 0.464 nan 8.290 nan 0.000 0.411 52 A N -0.319 122.455 122.820 -0.077 0.000 1.933 52 A HA -0.115 4.350 4.320 0.242 0.000 0.218 52 A C 2.507 180.101 177.584 0.017 0.000 1.175 52 A CA 2.083 54.096 52.037 -0.040 0.000 0.628 52 A CB -0.785 18.226 19.000 0.017 0.000 0.814 52 A HN 0.475 nan 8.150 nan 0.000 0.444 53 S N 0.028 115.742 115.700 0.023 0.000 2.353 53 S HA -0.137 4.478 4.470 0.242 0.000 0.222 53 S C 1.845 176.397 174.600 -0.080 0.000 1.035 53 S CA 1.574 59.795 58.200 0.036 0.000 1.025 53 S CB -0.539 62.635 63.200 -0.043 0.000 0.902 53 S HN 0.516 nan 8.310 nan 0.000 0.440 54 L N 0.018 121.137 121.223 -0.173 0.000 2.042 54 L HA -0.188 4.297 4.340 0.242 0.000 0.210 54 L C 2.384 179.189 176.870 -0.108 0.000 1.076 54 L CA 1.783 56.491 54.840 -0.219 0.000 0.749 54 L CB -0.695 41.086 42.059 -0.464 0.000 0.893 54 L HN 0.361 nan 8.230 nan 0.000 0.432 55 Y N 0.534 120.696 120.300 -0.231 0.000 2.128 55 Y HA -0.330 4.368 4.550 0.247 0.000 0.284 55 Y C 2.592 178.378 175.900 -0.190 0.000 1.154 55 Y CA 2.018 59.991 58.100 -0.212 0.000 1.149 55 Y CB -0.534 37.740 38.460 -0.310 0.000 0.976 55 Y HN 0.207 nan 8.280 nan 0.000 0.505 56 H N -0.586 118.349 119.070 -0.226 0.000 2.353 56 H HA -0.119 4.581 4.556 0.240 0.000 0.300 56 H C 2.304 177.413 175.328 -0.365 0.000 1.090 56 H CA 1.945 57.795 56.048 -0.330 0.000 1.327 56 H CB -0.179 29.514 29.762 -0.115 0.000 1.383 56 H HN 0.342 nan 8.280 nan 0.000 0.508 57 I N -0.295 120.100 120.570 -0.291 0.000 2.179 57 I HA -0.306 4.010 4.170 0.242 0.000 0.242 57 I C 1.588 177.401 176.117 -0.507 0.000 1.088 57 I CA 1.311 62.270 61.300 -0.568 0.000 1.357 57 I CB -0.230 37.248 38.000 -0.871 0.000 1.051 57 I HN 0.261 nan 8.210 nan 0.000 0.409 58 Y N 0.061 120.168 120.300 -0.320 0.000 2.373 58 Y HA -0.134 4.562 4.550 0.243 0.000 0.293 58 Y C 2.433 178.209 175.900 -0.208 0.000 1.129 58 Y CA 0.865 58.832 58.100 -0.222 0.000 1.226 58 Y CB -0.528 37.856 38.460 -0.126 0.000 1.000 58 Y HN -0.089 nan 8.280 nan 0.000 0.549 59 V N -0.537 119.260 119.914 -0.195 0.000 2.295 59 V HA -0.331 3.934 4.120 0.242 0.000 0.246 59 V C 2.461 178.483 176.094 -0.121 0.000 1.049 59 V CA 1.803 63.979 62.300 -0.207 0.000 1.024 59 V CB -1.234 30.341 31.823 -0.414 0.000 0.648 59 V HN 0.437 nan 8.190 nan 0.000 0.447 60 A N -0.270 122.427 122.820 -0.205 0.000 1.898 60 A HA -0.172 4.294 4.320 0.242 0.000 0.216 60 A C 2.145 179.559 177.584 -0.282 0.000 1.181 60 A CA 2.008 53.851 52.037 -0.323 0.000 0.620 60 A CB -0.576 18.085 19.000 -0.564 0.000 0.819 60 A HN 0.456 nan 8.150 nan 0.000 0.442 61 L N 0.267 121.345 121.223 -0.241 0.000 2.046 61 L HA -0.128 4.357 4.340 0.242 0.000 0.208 61 L C 2.038 178.909 176.870 0.001 0.000 1.077 61 L CA 2.447 57.194 54.840 -0.154 0.000 0.747 61 L CB -0.613 41.322 42.059 -0.207 0.000 0.896 61 L HN 0.519 nan 8.230 nan 0.000 0.432 62 E N -0.839 119.415 120.200 0.090 0.000 2.285 62 E HA -0.204 4.291 4.350 0.242 0.000 0.194 62 E C 1.865 178.526 176.600 0.101 0.000 0.997 62 E CA 0.799 57.306 56.400 0.179 0.000 0.845 62 E CB 0.010 29.860 29.700 0.252 0.000 0.782 62 E HN 0.664 nan 8.360 nan 0.000 0.491 63 E N 1.198 121.431 120.200 0.055 0.000 2.046 63 E HA -0.182 4.314 4.350 0.242 0.000 0.190 63 E C 1.732 178.352 176.600 0.034 0.000 0.982 63 E CA 0.797 57.234 56.400 0.062 0.000 0.800 63 E CB 0.275 30.045 29.700 0.117 0.000 0.756 63 E HN 0.067 nan 8.360 nan 0.000 0.449 64 E N 0.490 120.692 120.200 0.005 0.000 2.208 64 E HA -0.114 4.381 4.350 0.242 0.000 0.193 64 E C 2.152 178.665 176.600 -0.146 0.000 0.988 64 E CA 0.536 56.907 56.400 -0.048 0.000 0.828 64 E CB -0.041 29.615 29.700 -0.073 0.000 0.763 64 E HN 0.465 nan 8.360 nan 0.000 0.478 65 I N 1.208 121.694 120.570 -0.141 0.000 2.252 65 I HA -0.202 4.113 4.170 0.242 0.000 0.245 65 I C 2.142 178.160 176.117 -0.164 0.000 1.102 65 I CA 0.903 62.041 61.300 -0.271 0.000 1.385 65 I CB -0.131 37.878 38.000 0.015 0.000 1.064 65 I HN -0.018 nan 8.210 nan 0.000 0.414 66 E N 0.604 120.785 120.200 -0.031 0.000 2.153 66 E HA -0.222 4.273 4.350 0.242 0.000 0.194 66 E C 2.136 178.680 176.600 -0.094 0.000 0.988 66 E CA 0.812 57.188 56.400 -0.040 0.000 0.811 66 E CB -0.308 29.413 29.700 0.035 0.000 0.746 66 E HN 0.429 nan 8.360 nan 0.000 0.466 67 R N 0.735 121.186 120.500 -0.082 0.000 2.115 67 R HA -0.016 4.469 4.340 0.242 0.000 0.226 67 R C 0.861 177.103 176.300 -0.097 0.000 1.100 67 R CA 0.931 56.987 56.100 -0.072 0.000 0.980 67 R CB 0.204 30.475 30.300 -0.049 0.000 0.875 67 R HN 0.065 nan 8.270 nan 0.000 0.445 68 N N 0.807 119.418 118.700 -0.148 0.000 2.234 68 N HA -0.016 4.869 4.740 0.242 0.000 0.227 68 N C 0.572 176.006 175.510 -0.126 0.000 1.151 68 N CA 0.055 53.030 53.050 -0.125 0.000 0.865 68 N CB 0.901 39.312 38.487 -0.126 0.000 1.066 68 N HN 0.348 nan 8.380 nan 0.000 0.515 69 K N 1.214 121.464 120.400 -0.251 0.000 2.152 69 K HA -0.099 4.366 4.320 0.242 0.000 0.206 69 K C 0.972 177.414 176.600 -0.265 0.000 1.048 69 K CA 1.348 57.354 56.287 -0.467 0.000 0.933 69 K CB -0.004 31.911 32.500 -0.975 0.000 0.721 69 K HN 0.135 nan 8.250 nan 0.000 0.447 70 E N 1.048 121.159 120.200 -0.149 0.000 2.474 70 E HA 0.054 4.549 4.350 0.242 0.000 0.195 70 E C -0.170 176.417 176.600 -0.022 0.000 1.039 70 E CA -0.310 56.045 56.400 -0.074 0.000 0.881 70 E CB 0.686 30.349 29.700 -0.062 0.000 0.970 70 E HN 0.214 nan 8.360 nan 0.000 0.486 71 S N 2.072 117.774 115.700 0.003 0.000 2.564 71 S HA 0.073 4.688 4.470 0.242 0.000 0.278 71 S C -1.496 173.135 174.600 0.051 0.000 1.333 71 S CA -1.517 56.702 58.200 0.032 0.000 1.048 71 S CB 0.771 64.001 63.200 0.051 0.000 0.900 71 S HN -0.040 nan 8.310 nan 0.000 0.505 72 P HA -0.037 nan 4.420 nan 0.000 0.230 72 P C 1.242 178.565 177.300 0.038 0.000 1.158 72 P CA 0.750 63.865 63.100 0.024 0.000 0.769 72 P CB -0.306 31.402 31.700 0.013 0.000 0.807 73 V N -6.505 113.454 119.914 0.075 0.000 3.406 73 V HA 0.133 4.398 4.120 0.242 0.000 0.263 73 V C 1.658 177.855 176.094 0.172 0.000 1.172 73 V CA 0.847 63.207 62.300 0.100 0.000 1.140 73 V CB -1.294 30.595 31.823 0.110 0.000 0.784 73 V HN -0.055 nan 8.190 nan 0.000 0.467 74 F N 0.155 120.117 119.950 0.021 0.000 2.767 74 F HA 0.615 5.211 4.527 0.115 0.000 0.329 74 F C 2.281 178.101 175.800 0.034 0.000 0.912 74 F CA 0.470 58.498 58.000 0.047 0.000 1.115 74 F CB 0.099 39.136 39.000 0.061 0.000 0.936 74 F HN 0.064 nan 8.300 nan 0.000 0.624 75 A N 1.608 124.488 122.820 0.100 0.000 1.954 75 A HA -0.238 4.227 4.320 0.242 0.000 0.222 75 A C -0.475 177.061 177.584 -0.081 0.000 1.199 75 A CA 2.617 54.671 52.037 0.029 0.000 0.657 75 A CB -2.202 16.802 19.000 0.006 0.000 0.823 75 A HN 0.378 nan 8.150 nan 0.000 0.463 76 P HA -0.071 nan 4.420 nan 0.000 0.220 76 P C 0.935 178.068 177.300 -0.279 0.000 1.148 76 P CA 1.634 64.626 63.100 -0.180 0.000 0.803 76 P CB -0.104 31.511 31.700 -0.142 0.000 0.782 77 V N -5.984 113.674 119.914 -0.427 0.000 3.043 77 V HA 0.255 4.520 4.120 0.242 0.000 0.357 77 V C -0.070 175.867 176.094 -0.261 0.000 1.372 77 V CA -0.803 61.202 62.300 -0.492 0.000 1.214 77 V CB -1.485 29.879 31.823 -0.765 0.000 1.224 77 V HN -0.075 nan 8.190 nan 0.000 0.507 78 Y N 1.840 121.898 120.300 -0.403 0.000 2.504 78 Y HA 0.650 5.340 4.550 0.235 0.000 0.351 78 Y C -0.702 174.977 175.900 -0.369 0.000 0.988 78 Y CA -1.999 56.039 58.100 -0.103 0.000 1.239 78 Y CB 0.594 39.067 38.460 0.022 0.000 1.128 78 Y HN 0.298 nan 8.280 nan 0.000 0.525 79 F N 8.840 128.723 119.950 -0.113 0.000 2.584 79 F HA 0.319 4.985 4.527 0.231 0.000 0.328 79 F C -1.633 174.029 175.800 -0.229 0.000 1.407 79 F CA -1.953 55.981 58.000 -0.110 0.000 1.145 79 F CB 0.814 39.971 39.000 0.261 0.000 1.440 79 F HN 0.389 nan 8.300 nan 0.000 0.580 80 P HA -0.209 nan 4.420 nan 0.000 0.215 80 P C 1.136 178.441 177.300 0.008 0.000 1.157 80 P CA 1.769 64.729 63.100 -0.233 0.000 0.868 80 P CB 0.544 31.997 31.700 -0.412 0.000 0.788 81 E N 0.196 120.399 120.200 0.004 0.000 2.107 81 E HA -0.137 4.359 4.350 0.242 0.000 0.191 81 E C 1.987 178.661 176.600 0.123 0.000 0.982 81 E CA 1.071 57.541 56.400 0.115 0.000 0.809 81 E CB -0.459 29.273 29.700 0.054 0.000 0.756 81 E HN 0.356 nan 8.360 nan 0.000 0.459 82 E N 0.265 120.485 120.200 0.034 0.000 2.152 82 E HA -0.008 4.487 4.350 0.242 0.000 0.192 82 E C 1.909 178.401 176.600 -0.179 0.000 0.983 82 E CA 0.612 56.917 56.400 -0.158 0.000 0.818 82 E CB 0.053 29.507 29.700 -0.410 0.000 0.758 82 E HN 0.188 nan 8.360 nan 0.000 0.467 83 L N 0.308 121.468 121.223 -0.105 0.000 2.672 83 L HA 0.130 4.615 4.340 0.242 0.000 0.236 83 L C 0.637 177.498 176.870 -0.014 0.000 1.092 83 L CA -0.340 54.421 54.840 -0.131 0.000 0.887 83 L CB -0.177 41.491 42.059 -0.651 0.000 1.168 83 L HN 0.260 nan 8.230 nan 0.000 0.502 84 H N 0.948 119.997 119.070 -0.034 0.000 3.064 84 H HA 0.039 4.739 4.556 0.239 0.000 0.329 84 H C 0.075 175.347 175.328 -0.093 0.000 1.020 84 H CA 0.216 56.286 56.048 0.037 0.000 1.402 84 H CB 0.859 30.645 29.762 0.041 0.000 1.379 84 H HN 0.108 nan 8.280 nan 0.000 0.594 85 R N 2.926 123.331 120.500 -0.157 0.000 2.394 85 R HA 0.017 4.503 4.340 0.242 0.000 0.220 85 R C 2.109 178.302 176.300 -0.177 0.000 0.887 85 R CA 0.188 56.044 56.100 -0.408 0.000 1.034 85 R CB -0.078 29.700 30.300 -0.870 0.000 1.179 85 R HN 0.699 nan 8.270 nan 0.000 0.561 86 K N 1.603 122.003 120.400 0.000 0.000 2.020 86 K HA -0.142 4.323 4.320 0.242 0.000 0.212 86 K C 1.900 178.570 176.600 0.116 0.000 1.050 86 K CA 1.998 58.338 56.287 0.089 0.000 0.929 86 K CB -0.102 32.475 32.500 0.130 0.000 0.714 86 K HN 0.065 nan 8.250 nan 0.000 0.443 87 A N 0.848 123.749 122.820 0.135 0.000 1.908 87 A HA -0.140 4.325 4.320 0.242 0.000 0.218 87 A C 2.360 179.950 177.584 0.011 0.000 1.181 87 A CA 2.095 54.196 52.037 0.106 0.000 0.627 87 A CB -0.953 18.144 19.000 0.161 0.000 0.818 87 A HN 0.564 nan 8.150 nan 0.000 0.445 88 A N -0.424 122.353 122.820 -0.071 0.000 1.902 88 A HA -0.029 4.436 4.320 0.242 0.000 0.217 88 A C 2.148 179.702 177.584 -0.049 0.000 1.181 88 A CA 1.525 53.502 52.037 -0.101 0.000 0.623 88 A CB -0.569 18.304 19.000 -0.212 0.000 0.818 88 A HN 0.476 nan 8.150 nan 0.000 0.443 89 L N -0.759 120.450 121.223 -0.023 0.000 2.141 89 L HA -0.167 4.319 4.340 0.242 0.000 0.209 89 L C 2.526 179.286 176.870 -0.183 0.000 1.094 89 L CA 1.347 56.162 54.840 -0.041 0.000 0.763 89 L CB -0.496 41.583 42.059 0.033 0.000 0.908 89 L HN 0.457 nan 8.230 nan 0.000 0.437 90 E N -0.442 119.674 120.200 -0.141 0.000 2.051 90 E HA -0.236 4.259 4.350 0.242 0.000 0.192 90 E C 2.282 178.626 176.600 -0.427 0.000 0.991 90 E CA 0.979 57.156 56.400 -0.372 0.000 0.799 90 E CB -0.056 29.667 29.700 0.039 0.000 0.748 90 E HN 0.438 nan 8.360 nan 0.000 0.449 91 Q N 0.883 120.578 119.800 -0.175 0.000 2.061 91 Q HA -0.196 4.289 4.340 0.242 0.000 0.204 91 Q C 1.848 177.770 176.000 -0.130 0.000 0.984 91 Q CA 1.333 57.063 55.803 -0.121 0.000 0.846 91 Q CB -0.363 28.339 28.738 -0.060 0.000 0.902 91 Q HN 0.312 nan 8.270 nan 0.000 0.421 92 D N 0.542 120.896 120.400 -0.076 0.000 2.097 92 D HA -0.108 4.677 4.640 0.242 0.000 0.195 92 D C 2.158 178.538 176.300 0.134 0.000 0.989 92 D CA 0.802 54.862 54.000 0.100 0.000 0.827 92 D CB -0.269 40.662 40.800 0.218 0.000 0.966 92 D HN 0.188 nan 8.370 nan 0.000 0.456 93 L N 0.545 121.650 121.223 -0.197 0.000 2.201 93 L HA -0.093 4.392 4.340 0.242 0.000 0.212 93 L C 2.406 179.049 176.870 -0.377 0.000 1.105 93 L CA 0.785 55.467 54.840 -0.265 0.000 0.775 93 L CB -0.352 41.228 42.059 -0.798 0.000 0.913 93 L HN -0.028 nan 8.230 nan 0.000 0.440 94 A N -0.390 122.051 122.820 -0.633 0.000 2.015 94 A HA -0.230 4.235 4.320 0.242 0.000 0.219 94 A C 2.075 179.651 177.584 -0.015 0.000 1.163 94 A CA 1.269 53.127 52.037 -0.298 0.000 0.646 94 A CB -0.529 18.381 19.000 -0.149 0.000 0.806 94 A HN 0.434 nan 8.150 nan 0.000 0.448 95 F N -1.310 118.532 119.950 -0.179 0.000 2.147 95 F HA 0.040 4.712 4.527 0.241 0.000 0.291 95 F C 1.869 177.513 175.800 -0.260 0.000 1.093 95 F CA 0.994 58.839 58.000 -0.259 0.000 1.263 95 F CB -0.540 38.199 39.000 -0.435 0.000 1.036 95 F HN 0.323 nan 8.300 nan 0.000 0.481 96 W N -1.080 120.154 121.300 -0.109 0.000 2.388 96 W HA -0.162 4.643 4.660 0.242 0.000 0.294 96 W C 1.647 177.970 176.519 -0.328 0.000 1.212 96 W CA 1.336 58.529 57.345 -0.253 0.000 1.271 96 W CB -0.594 28.853 29.460 -0.021 0.000 1.126 96 W HN 0.044 nan 8.180 nan 0.000 0.535 97 Y N -0.488 119.886 120.300 0.123 0.000 2.467 97 Y HA 0.405 5.100 4.550 0.242 0.000 0.250 97 Y C 1.321 177.283 175.900 0.105 0.000 1.155 97 Y CA 0.302 58.478 58.100 0.128 0.000 1.249 97 Y CB 0.251 38.832 38.460 0.203 0.000 1.146 97 Y HN -0.066 nan 8.280 nan 0.000 0.524 98 G N 1.203 110.105 108.800 0.170 0.000 2.757 98 G HA2 -0.209 3.896 3.960 0.242 0.000 0.638 98 G HA3 -0.209 3.896 3.960 0.242 0.000 0.638 98 G C -1.923 173.140 174.900 0.271 0.000 1.344 98 G CA -0.476 44.709 45.100 0.141 0.000 0.855 98 G HN 0.025 nan 8.290 nan 0.000 0.537 99 P HA -0.091 nan 4.420 nan 0.000 0.221 99 P C 1.109 178.508 177.300 0.165 0.000 1.145 99 P CA 1.224 64.455 63.100 0.218 0.000 0.795 99 P CB 0.046 31.814 31.700 0.113 0.000 0.775 100 R N -0.274 120.296 120.500 0.117 0.000 2.515 100 R HA 0.094 4.580 4.340 0.242 0.000 0.294 100 R C 2.009 178.290 176.300 -0.033 0.000 1.021 100 R CA -0.287 55.806 56.100 -0.012 0.000 1.081 100 R CB -0.533 29.769 30.300 0.003 0.000 1.263 100 R HN 0.383 nan 8.270 nan 0.000 0.557 101 W N 0.952 122.249 121.300 -0.005 0.000 2.308 101 W HA -0.248 4.556 4.660 0.240 0.000 0.301 101 W C 0.779 177.195 176.519 -0.171 0.000 1.220 101 W CA 0.734 58.047 57.345 -0.055 0.000 1.240 101 W CB -0.724 28.711 29.460 -0.041 0.000 1.142 101 W HN 0.099 nan 8.180 nan 0.000 0.521 102 Q N 1.117 120.319 119.800 -0.997 0.000 2.226 102 Q HA -0.162 4.323 4.340 0.242 0.000 0.204 102 Q C 2.004 177.768 176.000 -0.393 0.000 0.975 102 Q CA 2.039 57.289 55.803 -0.921 0.000 0.866 102 Q CB -0.319 27.763 28.738 -1.094 0.000 0.915 102 Q HN 0.622 nan 8.270 nan 0.000 0.440 103 E N -0.423 119.612 120.200 -0.274 0.000 2.230 103 E HA -0.078 4.418 4.350 0.242 0.000 0.192 103 E C 1.911 178.471 176.600 -0.066 0.000 0.987 103 E CA 1.057 57.375 56.400 -0.137 0.000 0.841 103 E CB 0.355 29.995 29.700 -0.101 0.000 0.783 103 E HN 0.269 nan 8.360 nan 0.000 0.481 104 V N -0.305 119.582 119.914 -0.044 0.000 3.621 104 V HA 0.182 4.447 4.120 0.242 0.000 0.263 104 V C 1.101 177.165 176.094 -0.050 0.000 1.272 104 V CA -0.407 61.903 62.300 0.016 0.000 1.080 104 V CB -0.684 31.212 31.823 0.123 0.000 0.816 104 V HN 0.143 nan 8.190 nan 0.000 0.451 105 I N 1.304 121.736 120.570 -0.230 0.000 2.775 105 I HA 0.339 4.654 4.170 0.242 0.000 0.290 105 I C -1.687 174.393 176.117 -0.061 0.000 1.203 105 I CA -1.373 59.666 61.300 -0.436 0.000 1.433 105 I CB -0.185 37.545 38.000 -0.449 0.000 1.354 105 I HN 0.086 nan 8.210 nan 0.000 0.579 106 P HA 0.104 nan 4.420 nan 0.000 0.277 106 P C -1.433 176.035 177.300 0.280 0.000 1.240 106 P CA 0.051 63.235 63.100 0.141 0.000 0.798 106 P CB 0.781 32.561 31.700 0.133 0.000 0.979 107 Y N 1.782 122.083 120.300 0.001 0.000 2.609 107 Y HA 0.240 4.934 4.550 0.239 0.000 0.350 107 Y C -0.103 175.720 175.900 -0.128 0.000 1.050 107 Y CA -0.897 57.095 58.100 -0.181 0.000 1.290 107 Y CB 0.157 38.444 38.460 -0.289 0.000 1.094 107 Y HN 0.382 nan 8.280 nan 0.000 0.583 108 T N 2.238 116.710 114.554 -0.136 0.000 2.849 108 T HA 0.334 4.829 4.350 0.242 0.000 0.284 108 T C -1.981 172.533 174.700 -0.310 0.000 1.004 108 T CA -1.789 60.204 62.100 -0.179 0.000 1.021 108 T CB 1.754 70.578 68.868 -0.073 0.000 1.013 108 T HN 0.271 nan 8.240 nan 0.000 0.527 109 P HA -0.042 nan 4.420 nan 0.000 0.216 109 P C 1.619 178.820 177.300 -0.165 0.000 1.150 109 P CA 1.571 64.549 63.100 -0.205 0.000 0.837 109 P CB -0.279 31.346 31.700 -0.125 0.000 0.786 110 A N -1.373 121.376 122.820 -0.118 0.000 1.930 110 A HA -0.165 4.300 4.320 0.242 0.000 0.217 110 A C 2.145 179.693 177.584 -0.061 0.000 1.175 110 A CA 1.634 53.622 52.037 -0.081 0.000 0.627 110 A CB -1.332 17.627 19.000 -0.067 0.000 0.815 110 A HN 0.116 nan 8.150 nan 0.000 0.443 111 M N -0.911 118.634 119.600 -0.091 0.000 2.132 111 M HA -0.195 4.430 4.480 0.242 0.000 0.263 111 M C 2.364 178.630 176.300 -0.057 0.000 1.065 111 M CA 1.571 56.849 55.300 -0.036 0.000 1.122 111 M CB -0.388 32.217 32.600 0.007 0.000 1.365 111 M HN 0.471 nan 8.290 nan 0.000 0.411 112 Q N -0.348 119.284 119.800 -0.279 0.000 2.170 112 Q HA -0.185 4.300 4.340 0.242 0.000 0.203 112 Q C 2.081 178.034 176.000 -0.078 0.000 0.976 112 Q CA 1.256 56.895 55.803 -0.274 0.000 0.858 112 Q CB -0.289 28.164 28.738 -0.475 0.000 0.907 112 Q HN 0.454 nan 8.270 nan 0.000 0.433 113 R N -0.405 120.057 120.500 -0.063 0.000 2.092 113 R HA -0.175 4.310 4.340 0.242 0.000 0.231 113 R C 1.990 178.310 176.300 0.033 0.000 1.119 113 R CA 1.012 57.096 56.100 -0.026 0.000 0.970 113 R CB -0.104 30.168 30.300 -0.047 0.000 0.864 113 R HN 0.242 nan 8.270 nan 0.000 0.440 114 Y N 0.587 120.826 120.300 -0.103 0.000 2.184 114 Y HA -0.120 4.569 4.550 0.233 0.000 0.290 114 Y C 2.045 177.860 175.900 -0.141 0.000 1.129 114 Y CA 1.060 59.090 58.100 -0.117 0.000 1.144 114 Y CB -0.520 37.859 38.460 -0.134 0.000 0.995 114 Y HN -0.174 nan 8.280 nan 0.000 0.513 115 V N 0.802 120.767 119.914 0.084 0.000 2.392 115 V HA -0.312 3.953 4.120 0.242 0.000 0.249 115 V C 2.480 178.551 176.094 -0.039 0.000 1.059 115 V CA 2.307 64.576 62.300 -0.050 0.000 1.051 115 V CB -0.634 31.227 31.823 0.063 0.000 0.658 115 V HN 0.302 nan 8.190 nan 0.000 0.455 116 K N 0.074 120.501 120.400 0.044 0.000 2.057 116 K HA -0.237 4.228 4.320 0.242 0.000 0.206 116 K C 2.366 178.979 176.600 0.022 0.000 1.050 116 K CA 1.513 57.838 56.287 0.063 0.000 0.935 116 K CB -0.077 32.445 32.500 0.037 0.000 0.715 116 K HN 0.219 nan 8.250 nan 0.000 0.439 117 R N 1.213 121.707 120.500 -0.010 0.000 2.092 117 R HA -0.008 4.477 4.340 0.242 0.000 0.231 117 R C 2.089 178.309 176.300 -0.133 0.000 1.119 117 R CA 1.217 57.292 56.100 -0.042 0.000 0.970 117 R CB -0.655 29.624 30.300 -0.035 0.000 0.864 117 R HN 0.250 nan 8.270 nan 0.000 0.440 118 L N -0.378 120.714 121.223 -0.217 0.000 2.042 118 L HA -0.227 4.258 4.340 0.242 0.000 0.210 118 L C 2.387 179.105 176.870 -0.252 0.000 1.076 118 L CA 1.490 56.110 54.840 -0.367 0.000 0.749 118 L CB -0.593 41.218 42.059 -0.414 0.000 0.893 118 L HN 0.357 nan 8.230 nan 0.000 0.432 119 H N -0.071 118.945 119.070 -0.090 0.000 2.363 119 H HA -0.101 4.601 4.556 0.243 0.000 0.301 119 H C 2.184 177.481 175.328 -0.052 0.000 1.074 119 H CA 1.247 57.256 56.048 -0.065 0.000 1.354 119 H CB -0.002 29.734 29.762 -0.043 0.000 1.397 119 H HN 0.446 nan 8.280 nan 0.000 0.516 120 E N 0.186 120.430 120.200 0.073 0.000 2.038 120 E HA -0.121 4.375 4.350 0.242 0.000 0.195 120 E C 2.440 179.053 176.600 0.021 0.000 1.000 120 E CA 1.215 57.638 56.400 0.037 0.000 0.803 120 E CB -0.050 29.665 29.700 0.024 0.000 0.750 120 E HN 0.088 nan 8.360 nan 0.000 0.448 121 V N 1.055 120.968 119.914 -0.002 0.000 2.233 121 V HA -0.239 4.026 4.120 0.242 0.000 0.247 121 V C 2.393 178.493 176.094 0.009 0.000 1.050 121 V CA 2.171 64.478 62.300 0.011 0.000 1.010 121 V CB -1.055 30.768 31.823 0.001 0.000 0.637 121 V HN 0.476 nan 8.190 nan 0.000 0.444 122 G N -1.226 107.564 108.800 -0.018 0.000 2.498 122 G HA2 -0.206 3.899 3.960 0.242 0.000 0.219 122 G HA3 -0.206 3.899 3.960 0.242 0.000 0.219 122 G C 1.727 176.627 174.900 -0.000 0.000 1.119 122 G CA 0.588 45.675 45.100 -0.022 0.000 0.766 122 G HN 0.473 nan 8.290 nan 0.000 0.552 123 R N -1.080 119.430 120.500 0.017 0.000 2.221 123 R HA 0.093 4.578 4.340 0.242 0.000 0.195 123 R C 2.426 178.732 176.300 0.009 0.000 0.956 123 R CA 1.344 57.451 56.100 0.011 0.000 1.064 123 R CB 0.246 30.554 30.300 0.013 0.000 1.049 123 R HN 0.434 nan 8.270 nan 0.000 0.534 124 T N -2.959 111.605 114.554 0.016 0.000 2.958 124 T HA 0.199 4.694 4.350 0.242 0.000 0.256 124 T C 0.516 175.231 174.700 0.024 0.000 0.983 124 T CA -0.217 61.893 62.100 0.016 0.000 0.924 124 T CB 0.559 69.436 68.868 0.015 0.000 1.136 124 T HN 0.025 nan 8.240 nan 0.000 0.506 125 E N 1.609 121.828 120.200 0.031 0.000 4.170 125 E HA 0.244 4.739 4.350 0.242 0.000 0.215 125 E C -2.339 174.296 176.600 0.059 0.000 1.119 125 E CA -1.800 54.627 56.400 0.045 0.000 1.396 125 E CB 1.505 31.236 29.700 0.052 0.000 1.182 125 E HN 0.246 nan 8.360 nan 0.000 0.438 126 P HA -0.296 nan 4.420 nan 0.000 0.218 126 P C 1.428 178.795 177.300 0.111 0.000 1.154 126 P CA 1.350 64.486 63.100 0.058 0.000 0.872 126 P CB 0.147 31.872 31.700 0.042 0.000 0.790 127 E N 0.051 120.312 120.200 0.101 0.000 2.455 127 E HA -0.155 4.340 4.350 0.242 0.000 0.202 127 E C 1.468 178.152 176.600 0.140 0.000 1.045 127 E CA 1.065 57.535 56.400 0.117 0.000 0.872 127 E CB -1.130 28.617 29.700 0.079 0.000 0.792 127 E HN 0.348 nan 8.360 nan 0.000 0.542 128 L N -0.115 121.195 121.223 0.145 0.000 2.616 128 L HA 0.116 4.601 4.340 0.242 0.000 0.229 128 L C 2.114 179.135 176.870 0.252 0.000 1.110 128 L CA -0.239 54.702 54.840 0.169 0.000 0.884 128 L CB -0.114 42.033 42.059 0.146 0.000 1.115 128 L HN 0.050 nan 8.230 nan 0.000 0.481 129 L N 0.056 121.434 121.223 0.258 0.000 2.079 129 L HA -0.182 4.303 4.340 0.242 0.000 0.210 129 L C 2.411 179.575 176.870 0.489 0.000 1.081 129 L CA 1.473 56.492 54.840 0.299 0.000 0.752 129 L CB -0.400 41.722 42.059 0.105 0.000 0.896 129 L HN 0.056 nan 8.230 nan 0.000 0.433 130 V N -0.484 119.749 119.914 0.531 0.000 2.568 130 V HA -0.298 3.967 4.120 0.242 0.000 0.253 130 V C 2.533 178.873 176.094 0.409 0.000 1.072 130 V CA 1.739 64.339 62.300 0.500 0.000 1.084 130 V CB -0.487 31.495 31.823 0.265 0.000 0.676 130 V HN 0.573 nan 8.190 nan 0.000 0.469 131 A N -1.481 121.513 122.820 0.290 0.000 1.930 131 A HA -0.210 4.255 4.320 0.242 0.000 0.217 131 A C 2.084 179.752 177.584 0.140 0.000 1.175 131 A CA 1.757 53.904 52.037 0.184 0.000 0.627 131 A CB -0.736 18.292 19.000 0.047 0.000 0.815 131 A HN 0.756 nan 8.150 nan 0.000 0.443 132 H N -0.908 118.293 119.070 0.217 0.000 2.384 132 H HA 0.108 4.788 4.556 0.207 0.000 0.300 132 H C 2.596 178.005 175.328 0.136 0.000 1.057 132 H CA 1.167 57.290 56.048 0.126 0.000 1.370 132 H CB -0.249 29.559 29.762 0.077 0.000 1.417 132 H HN 0.526 nan 8.280 nan 0.000 0.527 133 A N 1.121 124.201 122.820 0.434 0.000 1.902 133 A HA -0.234 4.231 4.320 0.242 0.000 0.217 133 A C 2.285 180.147 177.584 0.463 0.000 1.181 133 A CA 1.622 53.979 52.037 0.534 0.000 0.623 133 A CB -1.037 18.539 19.000 0.960 0.000 0.818 133 A HN 0.497 nan 8.150 nan 0.000 0.443 134 Y N 1.122 121.631 120.300 0.347 0.000 2.089 134 Y HA -0.197 4.492 4.550 0.232 0.000 0.282 134 Y C 2.592 178.559 175.900 0.111 0.000 1.139 134 Y CA 2.485 60.725 58.100 0.233 0.000 1.123 134 Y CB -0.962 37.648 38.460 0.249 0.000 0.980 134 Y HN 0.266 nan 8.280 nan 0.000 0.493 135 T N 1.656 116.119 114.554 -0.153 0.000 2.684 135 T HA -0.177 4.318 4.350 0.242 0.000 0.267 135 T C 1.986 176.519 174.700 -0.279 0.000 1.036 135 T CA 1.679 63.574 62.100 -0.341 0.000 1.148 135 T CB -0.184 68.505 68.868 -0.299 0.000 0.863 135 T HN 0.255 nan 8.240 nan 0.000 0.436 136 R N -0.229 120.163 120.500 -0.179 0.000 2.060 136 R HA 0.001 4.486 4.340 0.242 0.000 0.225 136 R C 2.371 178.673 176.300 0.004 0.000 1.155 136 R CA 1.379 57.381 56.100 -0.164 0.000 0.930 136 R CB -0.991 29.062 30.300 -0.412 0.000 0.829 136 R HN 0.419 nan 8.270 nan 0.000 0.433 137 Y N 1.142 121.521 120.300 0.132 0.000 2.030 137 Y HA -0.229 4.458 4.550 0.228 0.000 0.274 137 Y C 2.401 178.221 175.900 -0.133 0.000 1.153 137 Y CA 1.206 59.358 58.100 0.087 0.000 1.115 137 Y CB -0.938 37.550 38.460 0.047 0.000 0.969 137 Y HN -0.025 nan 8.280 nan 0.000 0.488 138 L N -0.351 120.807 121.223 -0.108 0.000 2.131 138 L HA -0.110 4.375 4.340 0.242 0.000 0.210 138 L C 2.546 179.329 176.870 -0.145 0.000 1.092 138 L CA 1.925 56.634 54.840 -0.218 0.000 0.759 138 L CB -1.401 40.460 42.059 -0.331 0.000 0.903 138 L HN 0.321 nan 8.230 nan 0.000 0.435 139 G N -1.220 107.503 108.800 -0.129 0.000 2.404 139 G HA2 -0.226 3.879 3.960 0.242 0.000 0.215 139 G HA3 -0.226 3.879 3.960 0.242 0.000 0.215 139 G C 1.263 176.220 174.900 0.095 0.000 1.174 139 G CA 0.688 45.786 45.100 -0.003 0.000 0.780 139 G HN 0.325 nan 8.290 nan 0.000 0.537 140 D N 0.046 120.535 120.400 0.148 0.000 2.178 140 D HA -0.062 4.724 4.640 0.242 0.000 0.202 140 D C 2.353 178.763 176.300 0.185 0.000 0.974 140 D CA 0.387 54.536 54.000 0.248 0.000 0.841 140 D CB -0.169 40.859 40.800 0.381 0.000 0.953 140 D HN 0.257 nan 8.370 nan 0.000 0.478 141 L N 1.132 122.347 121.223 -0.014 0.000 1.988 141 L HA -0.131 4.354 4.340 0.242 0.000 0.207 141 L C 2.211 179.033 176.870 -0.080 0.000 1.071 141 L CA 2.042 56.721 54.840 -0.267 0.000 0.744 141 L CB -0.923 40.764 42.059 -0.620 0.000 0.893 141 L HN 0.034 nan 8.230 nan 0.000 0.433 142 S N -1.472 114.199 115.700 -0.047 0.000 2.481 142 S HA 0.026 4.641 4.470 0.242 0.000 0.231 142 S C 1.718 176.353 174.600 0.059 0.000 0.996 142 S CA 0.607 58.807 58.200 0.002 0.000 0.942 142 S CB -0.704 62.496 63.200 -0.001 0.000 0.768 142 S HN 0.513 nan 8.310 nan 0.000 0.520 143 G N 0.107 108.971 108.800 0.105 0.000 2.939 143 G HA2 0.425 4.530 3.960 0.242 0.000 0.216 143 G HA3 0.425 4.530 3.960 0.242 0.000 0.216 143 G C 1.182 176.197 174.900 0.191 0.000 1.125 143 G CA 0.209 45.397 45.100 0.147 0.000 0.766 143 G HN 0.547 nan 8.290 nan 0.000 0.541 144 G N 1.510 110.450 108.800 0.233 0.000 2.513 144 G HA2 -0.292 3.813 3.960 0.242 0.000 0.219 144 G HA3 -0.292 3.813 3.960 0.242 0.000 0.219 144 G C 1.683 176.732 174.900 0.248 0.000 1.160 144 G CA 1.587 46.903 45.100 0.359 0.000 0.767 144 G HN 0.455 nan 8.290 nan 0.000 0.571 145 Q N 0.420 120.314 119.800 0.157 0.000 1.998 145 Q HA -0.178 4.308 4.340 0.242 0.000 0.209 145 Q C 2.897 178.934 176.000 0.061 0.000 1.002 145 Q CA 2.455 58.313 55.803 0.093 0.000 0.858 145 Q CB -1.397 27.382 28.738 0.068 0.000 0.932 145 Q HN 0.583 nan 8.270 nan 0.000 0.416 146 V N -1.450 118.509 119.914 0.075 0.000 2.392 146 V HA -0.212 4.053 4.120 0.242 0.000 0.249 146 V C 2.003 178.150 176.094 0.089 0.000 1.059 146 V CA 1.786 64.128 62.300 0.070 0.000 1.051 146 V CB -0.912 30.960 31.823 0.081 0.000 0.658 146 V HN 0.325 nan 8.190 nan 0.000 0.455 147 L N -0.122 121.170 121.223 0.115 0.000 2.109 147 L HA -0.069 4.416 4.340 0.242 0.000 0.207 147 L C 2.820 179.677 176.870 -0.022 0.000 1.086 147 L CA 2.130 57.074 54.840 0.174 0.000 0.760 147 L CB -0.669 41.503 42.059 0.189 0.000 0.910 147 L HN 0.338 nan 8.230 nan 0.000 0.437 148 K N 1.105 121.335 120.400 -0.283 0.000 2.031 148 K HA -0.225 4.240 4.320 0.242 0.000 0.205 148 K C 2.232 178.697 176.600 -0.225 0.000 1.049 148 K CA 1.391 57.377 56.287 -0.501 0.000 0.939 148 K CB 0.015 32.308 32.500 -0.345 0.000 0.717 148 K HN 0.073 nan 8.250 nan 0.000 0.438 149 K N 1.007 121.342 120.400 -0.108 0.000 2.034 149 K HA -0.209 4.256 4.320 0.242 0.000 0.214 149 K C 2.074 178.610 176.600 -0.106 0.000 1.051 149 K CA 2.191 58.432 56.287 -0.077 0.000 0.931 149 K CB -0.284 32.196 32.500 -0.033 0.000 0.715 149 K HN 0.199 nan 8.250 nan 0.000 0.446 150 I N 0.964 121.479 120.570 -0.092 0.000 2.099 150 I HA -0.313 4.003 4.170 0.242 0.000 0.239 150 I C 2.642 178.589 176.117 -0.283 0.000 1.066 150 I CA 1.369 62.578 61.300 -0.152 0.000 1.324 150 I CB -0.654 37.284 38.000 -0.103 0.000 1.037 150 I HN 0.361 nan 8.210 nan 0.000 0.401 151 A N 1.311 123.925 122.820 -0.344 0.000 1.869 151 A HA -0.331 4.134 4.320 0.242 0.000 0.218 151 A C 2.330 179.677 177.584 -0.395 0.000 1.203 151 A CA 2.555 54.285 52.037 -0.512 0.000 0.638 151 A CB -1.149 17.514 19.000 -0.562 0.000 0.831 151 A HN 0.696 nan 8.150 nan 0.000 0.450 152 Q N -1.702 117.939 119.800 -0.264 0.000 2.170 152 Q HA -0.156 4.329 4.340 0.242 0.000 0.203 152 Q C 1.473 177.395 176.000 -0.130 0.000 0.976 152 Q CA 1.444 57.151 55.803 -0.160 0.000 0.858 152 Q CB -0.247 28.428 28.738 -0.105 0.000 0.907 152 Q HN 0.409 nan 8.270 nan 0.000 0.433 153 K N 0.384 120.701 120.400 -0.138 0.000 2.305 153 K HA 0.136 4.601 4.320 0.242 0.000 0.199 153 K C 1.748 178.273 176.600 -0.125 0.000 1.047 153 K CA 0.983 57.204 56.287 -0.109 0.000 0.976 153 K CB 0.167 32.610 32.500 -0.096 0.000 0.765 153 K HN 0.361 nan 8.250 nan 0.000 0.474 154 A N 0.155 122.867 122.820 -0.180 0.000 2.044 154 A HA 0.044 4.509 4.320 0.242 0.000 0.213 154 A C 1.818 179.303 177.584 -0.164 0.000 1.169 154 A CA 0.425 52.346 52.037 -0.193 0.000 0.724 154 A CB 0.021 18.848 19.000 -0.289 0.000 0.840 154 A HN 0.071 nan 8.150 nan 0.000 0.463 155 L N -0.433 120.689 121.223 -0.167 0.000 2.375 155 L HA 0.090 4.575 4.340 0.242 0.000 0.215 155 L C 0.507 177.377 176.870 -0.001 0.000 1.108 155 L CA 1.219 56.012 54.840 -0.078 0.000 0.830 155 L CB -0.807 41.212 42.059 -0.067 0.000 0.959 155 L HN 0.595 nan 8.230 nan 0.000 0.457 156 D N 0.333 120.716 120.400 -0.028 0.000 2.740 156 D HA -0.210 4.575 4.640 0.242 0.000 0.231 156 D C 0.014 176.329 176.300 0.024 0.000 1.194 156 D CA 0.541 54.535 54.000 -0.010 0.000 0.673 156 D CB -0.697 40.094 40.800 -0.015 0.000 0.995 156 D HN 0.360 nan 8.370 nan 0.000 0.411 157 L N -1.485 119.760 121.223 0.038 0.000 2.416 157 L HA 0.817 5.302 4.340 0.242 0.000 0.262 157 L C -1.311 175.570 176.870 0.019 0.000 1.093 157 L CA -1.617 53.261 54.840 0.063 0.000 0.801 157 L CB 0.043 42.157 42.059 0.093 0.000 1.191 157 L HN -0.076 nan 8.230 nan 0.000 0.459 158 P HA 0.131 nan 4.420 nan 0.000 0.274 158 P C -0.393 176.883 177.300 -0.040 0.000 1.256 158 P CA -0.539 62.563 63.100 0.003 0.000 0.795 158 P CB 0.778 32.496 31.700 0.030 0.000 1.038 159 S N 0.000 115.676 115.700 -0.039 0.000 3.544 159 S HA 0.018 4.633 4.470 0.242 0.000 0.227 159 S C 1.538 176.093 174.600 -0.074 0.000 1.387 159 S CA 0.042 58.207 58.200 -0.059 0.000 1.182 159 S CB -1.170 62.006 63.200 -0.041 0.000 1.243 159 S HN 0.562 nan 8.310 nan 0.000 0.467 160 S N 1.186 116.818 115.700 -0.114 0.000 2.428 160 S HA 0.121 4.736 4.470 0.242 0.000 0.230 160 S C 1.719 176.209 174.600 -0.182 0.000 1.014 160 S CA 0.535 58.654 58.200 -0.136 0.000 0.957 160 S CB -0.535 62.546 63.200 -0.198 0.000 0.784 160 S HN 0.949 nan 8.310 nan 0.000 0.499 161 G N 1.495 110.171 108.800 -0.207 0.000 2.147 161 G HA2 -0.227 3.878 3.960 0.242 0.000 0.244 161 G HA3 -0.227 3.878 3.960 0.242 0.000 0.244 161 G C -0.236 174.522 174.900 -0.236 0.000 1.005 161 G CA 0.408 45.404 45.100 -0.173 0.000 0.713 161 G HN 1.023 nan 8.290 nan 0.000 0.515 162 E N -3.280 116.664 120.200 -0.428 0.000 2.429 162 E HA 0.594 5.089 4.350 0.242 0.000 0.280 162 E C 0.655 176.713 176.600 -0.903 0.000 1.068 162 E CA -0.739 55.360 56.400 -0.502 0.000 0.837 162 E CB 1.111 30.577 29.700 -0.390 0.000 1.357 162 E HN 1.621 nan 8.360 nan 0.000 0.455 163 G N 0.016 108.492 108.800 -0.541 0.000 2.231 163 G HA2 -0.202 3.903 3.960 0.242 0.000 0.206 163 G HA3 -0.202 3.903 3.960 0.242 0.000 0.206 163 G C 0.365 175.493 174.900 0.381 0.000 0.996 163 G CA 0.157 45.068 45.100 -0.314 0.000 0.645 163 G HN 0.374 nan 8.290 nan 0.000 0.498 164 L N 0.460 121.827 121.223 0.241 0.000 3.358 164 L HA 0.520 5.006 4.340 0.242 0.000 0.301 164 L C 2.278 179.341 176.870 0.320 0.000 1.276 164 L CA 0.439 55.568 54.840 0.481 0.000 1.028 164 L CB 0.540 42.865 42.059 0.444 0.000 1.421 164 L HN 0.237 nan 8.230 nan 0.000 0.604 165 A N 0.494 123.397 122.820 0.139 0.000 2.024 165 A HA -0.260 4.205 4.320 0.242 0.000 0.220 165 A C 1.963 179.497 177.584 -0.083 0.000 1.164 165 A CA 1.489 53.532 52.037 0.010 0.000 0.643 165 A CB -0.530 18.445 19.000 -0.042 0.000 0.806 165 A HN 0.514 nan 8.150 nan 0.000 0.451 166 F N -0.217 119.605 119.950 -0.214 0.000 2.202 166 F HA -0.150 4.519 4.527 0.238 0.000 0.301 166 F C 1.321 176.750 175.800 -0.618 0.000 1.082 166 F CA 1.314 59.018 58.000 -0.492 0.000 1.313 166 F CB -0.319 38.330 39.000 -0.586 0.000 1.024 166 F HN 0.202 nan 8.300 nan 0.000 0.495 167 F N 0.167 120.028 119.950 -0.148 0.000 2.811 167 F HA 0.139 4.812 4.527 0.243 0.000 0.301 167 F C 0.601 176.308 175.800 -0.155 0.000 1.151 167 F CA 0.382 58.284 58.000 -0.163 0.000 1.412 167 F CB -0.687 38.382 39.000 0.115 0.000 1.113 167 F HN -0.284 nan 8.300 nan 0.000 0.579 168 T N 0.206 114.657 114.554 -0.172 0.000 2.809 168 T HA 0.364 4.859 4.350 0.242 0.000 0.284 168 T C -0.841 173.688 174.700 -0.285 0.000 0.992 168 T CA -0.329 61.714 62.100 -0.096 0.000 0.957 168 T CB 0.756 69.598 68.868 -0.044 0.000 0.942 168 T HN -0.244 nan 8.240 nan 0.000 0.439 169 F N 5.387 125.218 119.950 -0.200 0.000 2.303 169 F HA 0.300 4.971 4.527 0.240 0.000 0.368 169 F C -1.008 174.676 175.800 -0.193 0.000 1.105 169 F CA -2.297 55.554 58.000 -0.249 0.000 1.153 169 F CB 1.259 40.085 39.000 -0.289 0.000 1.362 169 F HN 0.407 nan 8.300 nan 0.000 0.511 170 P HA -0.147 nan 4.420 nan 0.000 0.218 170 P C 0.137 177.414 177.300 -0.038 0.000 1.149 170 P CA 1.362 64.431 63.100 -0.051 0.000 0.817 170 P CB 0.233 31.889 31.700 -0.074 0.000 0.785 171 N N -0.372 118.298 118.700 -0.049 0.000 2.362 171 N HA 0.190 5.075 4.740 0.242 0.000 0.204 171 N C 0.118 175.576 175.510 -0.088 0.000 1.166 171 N CA -0.111 52.912 53.050 -0.045 0.000 0.831 171 N CB -0.032 38.442 38.487 -0.022 0.000 1.008 171 N HN 0.213 nan 8.380 nan 0.000 0.472 172 I N 0.577 121.085 120.570 -0.102 0.000 2.448 172 I HA 0.247 4.563 4.170 0.242 0.000 0.281 172 I C 0.678 176.754 176.117 -0.068 0.000 1.027 172 I CA -0.415 60.792 61.300 -0.155 0.000 1.111 172 I CB 1.665 39.468 38.000 -0.328 0.000 1.236 172 I HN 0.009 nan 8.210 nan 0.000 0.452 173 A N 3.915 126.717 122.820 -0.031 0.000 1.929 173 A HA -0.027 4.438 4.320 0.242 0.000 0.216 173 A C 1.192 178.772 177.584 -0.007 0.000 1.176 173 A CA 1.096 53.126 52.037 -0.010 0.000 0.628 173 A CB 0.075 19.077 19.000 0.003 0.000 0.816 173 A HN 0.544 nan 8.150 nan 0.000 0.444 174 S N -1.720 113.980 115.700 -0.000 0.000 2.707 174 S HA 0.571 5.186 4.470 0.242 0.000 0.312 174 S C 0.749 175.355 174.600 0.011 0.000 1.116 174 S CA -0.017 58.188 58.200 0.007 0.000 1.078 174 S CB 1.175 64.385 63.200 0.017 0.000 0.997 174 S HN 0.725 nan 8.310 nan 0.000 0.477 175 A N 3.995 126.805 122.820 -0.016 0.000 1.865 175 A HA -0.082 4.383 4.320 0.242 0.000 0.217 175 A C 2.351 179.941 177.584 0.010 0.000 1.191 175 A CA 2.584 54.602 52.037 -0.033 0.000 0.623 175 A CB -1.837 17.128 19.000 -0.060 0.000 0.826 175 A HN 1.115 nan 8.150 nan 0.000 0.444 176 T N -1.874 112.682 114.554 0.004 0.000 2.684 176 T HA -0.224 4.271 4.350 0.242 0.000 0.267 176 T C 1.887 176.590 174.700 0.005 0.000 1.036 176 T CA 1.905 64.007 62.100 0.004 0.000 1.148 176 T CB -0.310 68.559 68.868 0.002 0.000 0.863 176 T HN 0.339 nan 8.240 nan 0.000 0.436 177 K N 0.474 120.882 120.400 0.014 0.000 2.063 177 K HA 0.035 4.501 4.320 0.242 0.000 0.208 177 K C 1.854 178.453 176.600 -0.003 0.000 1.048 177 K CA 1.323 57.615 56.287 0.008 0.000 0.928 177 K CB -0.813 31.699 32.500 0.021 0.000 0.713 177 K HN 0.455 nan 8.250 nan 0.000 0.442 178 F N 1.166 121.048 119.950 -0.112 0.000 2.186 178 F HA -0.087 4.583 4.527 0.238 0.000 0.299 178 F C 1.994 177.706 175.800 -0.148 0.000 1.090 178 F CA 1.547 59.445 58.000 -0.170 0.000 1.307 178 F CB -0.102 38.763 39.000 -0.225 0.000 1.019 178 F HN -0.046 nan 8.300 nan 0.000 0.489 179 K N 0.445 120.808 120.400 -0.062 0.000 2.057 179 K HA -0.265 4.200 4.320 0.242 0.000 0.207 179 K C 2.223 178.760 176.600 -0.104 0.000 1.049 179 K CA 1.889 58.124 56.287 -0.086 0.000 0.931 179 K CB -0.326 32.165 32.500 -0.014 0.000 0.714 179 K HN 0.615 nan 8.250 nan 0.000 0.440 180 Q N 0.370 120.112 119.800 -0.096 0.000 2.172 180 Q HA -0.154 4.331 4.340 0.242 0.000 0.200 180 Q C 2.104 178.028 176.000 -0.127 0.000 0.964 180 Q CA 1.020 56.778 55.803 -0.075 0.000 0.855 180 Q CB -0.272 28.437 28.738 -0.049 0.000 0.918 180 Q HN 0.301 nan 8.270 nan 0.000 0.444 181 L N 0.139 121.220 121.223 -0.236 0.000 2.027 181 L HA -0.114 4.371 4.340 0.242 0.000 0.206 181 L C 2.301 178.966 176.870 -0.341 0.000 1.074 181 L CA 1.775 56.438 54.840 -0.295 0.000 0.745 181 L CB -0.946 40.856 42.059 -0.428 0.000 0.898 181 L HN 0.239 nan 8.230 nan 0.000 0.433 182 Y N 0.736 120.627 120.300 -0.683 0.000 2.181 182 Y HA -0.242 4.443 4.550 0.225 0.000 0.288 182 Y C 2.436 178.226 175.900 -0.183 0.000 1.146 182 Y CA 2.229 60.021 58.100 -0.514 0.000 1.164 182 Y CB -0.084 38.016 38.460 -0.601 0.000 0.982 182 Y HN 0.404 nan 8.280 nan 0.000 0.515 183 E N -1.131 119.105 120.200 0.061 0.000 2.051 183 E HA -0.240 4.255 4.350 0.242 0.000 0.192 183 E C 2.402 178.984 176.600 -0.029 0.000 0.991 183 E CA 1.323 57.761 56.400 0.064 0.000 0.799 183 E CB -0.422 29.312 29.700 0.057 0.000 0.748 183 E HN 0.351 nan 8.360 nan 0.000 0.449 184 S N 0.539 116.203 115.700 -0.060 0.000 2.365 184 S HA -0.185 4.430 4.470 0.242 0.000 0.225 184 S C 1.980 176.533 174.600 -0.078 0.000 1.039 184 S CA 1.087 59.250 58.200 -0.062 0.000 1.033 184 S CB -0.049 63.113 63.200 -0.063 0.000 0.887 184 S HN 0.109 nan 8.310 nan 0.000 0.447 185 R N 0.416 120.847 120.500 -0.116 0.000 2.120 185 R HA 0.070 4.555 4.340 0.242 0.000 0.234 185 R C 2.360 178.563 176.300 -0.161 0.000 1.123 185 R CA 1.202 57.221 56.100 -0.134 0.000 0.975 185 R CB -0.845 29.364 30.300 -0.151 0.000 0.866 185 R HN 0.537 nan 8.270 nan 0.000 0.446 186 M N 0.759 120.258 119.600 -0.169 0.000 2.099 186 M HA -0.123 4.503 4.480 0.242 0.000 0.262 186 M C 1.262 177.513 176.300 -0.081 0.000 1.067 186 M CA 1.394 56.620 55.300 -0.124 0.000 1.124 186 M CB -0.291 32.275 32.600 -0.057 0.000 1.353 186 M HN 0.030 nan 8.290 nan 0.000 0.410 187 N N 0.219 118.880 118.700 -0.065 0.000 2.573 187 N HA -0.076 4.809 4.740 0.242 0.000 0.187 187 N C 1.602 177.084 175.510 -0.046 0.000 1.107 187 N CA 1.401 54.422 53.050 -0.049 0.000 0.918 187 N CB -0.351 38.112 38.487 -0.040 0.000 0.966 187 N HN 0.399 nan 8.380 nan 0.000 0.448 188 S N -0.333 115.334 115.700 -0.055 0.000 2.528 188 S HA 0.125 4.740 4.470 0.242 0.000 0.219 188 S C 0.786 175.359 174.600 -0.045 0.000 0.985 188 S CA -0.344 57.828 58.200 -0.047 0.000 0.914 188 S CB -0.125 63.044 63.200 -0.052 0.000 0.776 188 S HN 0.108 nan 8.310 nan 0.000 0.526 189 L N 2.727 123.919 121.223 -0.051 0.000 2.455 189 L HA 0.238 4.723 4.340 0.242 0.000 0.272 189 L C 0.298 177.154 176.870 -0.023 0.000 1.174 189 L CA 0.095 54.911 54.840 -0.040 0.000 0.869 189 L CB 0.399 42.433 42.059 -0.042 0.000 1.130 189 L HN 0.284 nan 8.230 nan 0.000 0.474 190 E N 6.200 126.392 120.200 -0.014 0.000 2.174 190 E HA 0.530 5.025 4.350 0.242 0.000 0.282 190 E C -0.560 176.040 176.600 0.001 0.000 0.992 190 E CA -0.258 56.137 56.400 -0.007 0.000 0.803 190 E CB 1.900 31.597 29.700 -0.006 0.000 1.090 190 E HN 0.500 nan 8.360 nan 0.000 0.396 191 M N -0.777 118.823 119.600 0.002 0.000 2.490 191 M HA 0.314 4.939 4.480 0.242 0.000 0.286 191 M C -0.192 176.111 176.300 0.006 0.000 1.185 191 M CA -1.066 54.239 55.300 0.008 0.000 0.912 191 M CB 1.638 34.245 32.600 0.013 0.000 1.744 191 M HN 0.239 nan 8.290 nan 0.000 0.494 192 T N -1.322 113.237 114.554 0.008 0.000 2.855 192 T HA 0.309 4.804 4.350 0.242 0.000 0.314 192 T C -2.119 172.585 174.700 0.006 0.000 1.077 192 T CA -0.705 61.399 62.100 0.006 0.000 1.095 192 T CB 0.165 69.038 68.868 0.008 0.000 0.987 192 T HN 0.589 nan 8.240 nan 0.000 0.546 193 P HA -0.076 nan 4.420 nan 0.000 0.216 193 P C 1.678 178.981 177.300 0.005 0.000 1.150 193 P CA 1.594 64.695 63.100 0.002 0.000 0.843 193 P CB -0.285 31.416 31.700 0.001 0.000 0.787 194 A N -0.662 122.162 122.820 0.007 0.000 1.858 194 A HA -0.174 4.291 4.320 0.242 0.000 0.216 194 A C 2.349 179.941 177.584 0.014 0.000 1.190 194 A CA 1.972 54.015 52.037 0.010 0.000 0.617 194 A CB -1.702 17.305 19.000 0.010 0.000 0.827 194 A HN 0.023 nan 8.150 nan 0.000 0.443 195 V N 0.193 120.117 119.914 0.016 0.000 2.295 195 V HA -0.278 3.987 4.120 0.242 0.000 0.246 195 V C 2.664 178.771 176.094 0.021 0.000 1.049 195 V CA 2.327 64.640 62.300 0.022 0.000 1.024 195 V CB -0.853 30.985 31.823 0.025 0.000 0.648 195 V HN 0.667 nan 8.190 nan 0.000 0.447 196 R N -0.304 120.204 120.500 0.013 0.000 2.103 196 R HA -0.238 4.247 4.340 0.242 0.000 0.242 196 R C 2.384 178.688 176.300 0.007 0.000 1.142 196 R CA 2.047 58.151 56.100 0.007 0.000 0.960 196 R CB -0.223 30.076 30.300 -0.001 0.000 0.858 196 R HN 0.608 nan 8.270 nan 0.000 0.439 197 Q N -0.384 119.421 119.800 0.009 0.000 2.084 197 Q HA -0.142 4.343 4.340 0.242 0.000 0.202 197 Q C 2.242 178.252 176.000 0.016 0.000 0.978 197 Q CA 1.360 57.168 55.803 0.009 0.000 0.844 197 Q CB -0.048 28.696 28.738 0.009 0.000 0.898 197 Q HN 0.353 nan 8.270 nan 0.000 0.426 198 R N -0.099 120.414 120.500 0.021 0.000 2.115 198 R HA -0.083 4.402 4.340 0.242 0.000 0.230 198 R C 2.226 178.547 176.300 0.036 0.000 1.111 198 R CA 0.916 57.033 56.100 0.029 0.000 0.976 198 R CB -0.131 30.189 30.300 0.033 0.000 0.870 198 R HN 0.131 nan 8.270 nan 0.000 0.445 199 V N 1.189 121.124 119.914 0.035 0.000 2.453 199 V HA -0.198 4.067 4.120 0.242 0.000 0.247 199 V C 2.234 178.344 176.094 0.028 0.000 1.048 199 V CA 1.478 63.803 62.300 0.042 0.000 1.049 199 V CB -0.282 31.564 31.823 0.038 0.000 0.672 199 V HN 0.260 nan 8.190 nan 0.000 0.457 200 I N -0.336 120.244 120.570 0.016 0.000 2.252 200 I HA -0.153 4.162 4.170 0.242 0.000 0.245 200 I C 2.642 178.779 176.117 0.032 0.000 1.102 200 I CA 1.130 62.440 61.300 0.017 0.000 1.385 200 I CB -0.325 37.677 38.000 0.004 0.000 1.064 200 I HN 0.311 nan 8.210 nan 0.000 0.414 201 E N 0.573 120.789 120.200 0.027 0.000 2.077 201 E HA -0.261 4.235 4.350 0.242 0.000 0.193 201 E C 1.964 178.582 176.600 0.029 0.000 0.989 201 E CA 1.156 57.573 56.400 0.028 0.000 0.800 201 E CB -0.265 29.450 29.700 0.024 0.000 0.746 201 E HN 0.364 nan 8.360 nan 0.000 0.452 202 E N 0.949 121.164 120.200 0.024 0.000 2.160 202 E HA -0.114 4.381 4.350 0.242 0.000 0.195 202 E C 1.813 178.366 176.600 -0.080 0.000 0.991 202 E CA 1.263 57.662 56.400 -0.002 0.000 0.810 202 E CB -0.245 29.474 29.700 0.031 0.000 0.742 202 E HN 0.210 nan 8.360 nan 0.000 0.466 203 A N 0.604 123.420 122.820 -0.005 0.000 1.898 203 A HA -0.196 4.269 4.320 0.242 0.000 0.216 203 A C 2.030 179.734 177.584 0.201 0.000 1.181 203 A CA 1.743 53.823 52.037 0.071 0.000 0.620 203 A CB -0.375 18.744 19.000 0.198 0.000 0.819 203 A HN 0.202 nan 8.150 nan 0.000 0.442 204 K N -0.857 119.643 120.400 0.168 0.000 2.057 204 K HA -0.090 4.375 4.320 0.242 0.000 0.207 204 K C 2.054 178.733 176.600 0.131 0.000 1.049 204 K CA 1.713 58.111 56.287 0.185 0.000 0.931 204 K CB -0.430 32.116 32.500 0.078 0.000 0.714 204 K HN 0.431 nan 8.250 nan 0.000 0.440 205 T N 1.109 115.685 114.554 0.036 0.000 2.759 205 T HA -0.172 4.323 4.350 0.242 0.000 0.269 205 T C 1.945 176.586 174.700 -0.098 0.000 1.042 205 T CA 1.370 63.458 62.100 -0.019 0.000 1.140 205 T CB -0.258 68.605 68.868 -0.010 0.000 0.864 205 T HN 0.350 nan 8.240 nan 0.000 0.455 206 A N 0.814 123.530 122.820 -0.172 0.000 1.877 206 A HA -0.017 4.449 4.320 0.242 0.000 0.216 206 A C 1.968 179.341 177.584 -0.352 0.000 1.186 206 A CA 1.356 53.187 52.037 -0.342 0.000 0.620 206 A CB -1.021 17.697 19.000 -0.470 0.000 0.822 206 A HN 0.491 nan 8.150 nan 0.000 0.443 207 F N 0.053 119.917 119.950 -0.143 0.000 2.171 207 F HA -0.123 4.548 4.527 0.239 0.000 0.300 207 F C 2.116 177.828 175.800 -0.147 0.000 1.090 207 F CA 1.353 59.288 58.000 -0.108 0.000 1.293 207 F CB -0.381 38.602 39.000 -0.028 0.000 1.013 207 F HN 0.098 nan 8.300 nan 0.000 0.486 208 L N -0.575 120.670 121.223 0.037 0.000 2.083 208 L HA -0.225 4.260 4.340 0.242 0.000 0.209 208 L C 2.290 179.070 176.870 -0.151 0.000 1.083 208 L CA 1.004 55.823 54.840 -0.034 0.000 0.752 208 L CB -0.690 41.354 42.059 -0.026 0.000 0.899 208 L HN 0.197 nan 8.230 nan 0.000 0.433 209 L N -0.531 120.519 121.223 -0.288 0.000 2.093 209 L HA -0.170 4.315 4.340 0.242 0.000 0.208 209 L C 2.362 178.961 176.870 -0.451 0.000 1.085 209 L CA 0.938 55.511 54.840 -0.445 0.000 0.755 209 L CB -0.538 41.019 42.059 -0.838 0.000 0.904 209 L HN 0.380 nan 8.230 nan 0.000 0.435 210 N N 0.284 118.701 118.700 -0.471 0.000 2.171 210 N HA -0.090 4.795 4.740 0.242 0.000 0.184 210 N C 1.953 177.013 175.510 -0.749 0.000 1.021 210 N CA 1.244 53.954 53.050 -0.566 0.000 0.854 210 N CB 0.035 38.238 38.487 -0.473 0.000 0.994 210 N HN 0.316 nan 8.380 nan 0.000 0.426 211 I N 2.100 122.478 120.570 -0.319 0.000 2.179 211 I HA -0.306 4.009 4.170 0.242 0.000 0.242 211 I C 2.590 178.668 176.117 -0.065 0.000 1.088 211 I CA 1.142 62.402 61.300 -0.068 0.000 1.357 211 I CB -0.337 37.696 38.000 0.054 0.000 1.051 211 I HN 0.225 nan 8.210 nan 0.000 0.409 212 Q N 0.663 120.398 119.800 -0.108 0.000 2.224 212 Q HA -0.209 4.276 4.340 0.242 0.000 0.203 212 Q C 2.227 178.173 176.000 -0.089 0.000 0.970 212 Q CA 1.254 57.016 55.803 -0.069 0.000 0.865 212 Q CB -0.505 28.188 28.738 -0.075 0.000 0.922 212 Q HN 0.446 nan 8.270 nan 0.000 0.445 213 L N 0.461 121.571 121.223 -0.188 0.000 2.005 213 L HA -0.073 4.412 4.340 0.242 0.000 0.207 213 L C 1.950 178.748 176.870 -0.121 0.000 1.072 213 L CA 1.617 56.346 54.840 -0.186 0.000 0.744 213 L CB -0.556 41.340 42.059 -0.270 0.000 0.895 213 L HN 0.044 nan 8.230 nan 0.000 0.433 214 F N 0.839 120.741 119.950 -0.080 0.000 2.126 214 F HA -0.189 4.485 4.527 0.245 0.000 0.299 214 F C 2.510 178.276 175.800 -0.056 0.000 1.096 214 F CA 1.567 59.502 58.000 -0.108 0.000 1.255 214 F CB -1.238 37.800 39.000 0.064 0.000 0.997 214 F HN 0.262 nan 8.300 nan 0.000 0.479 215 E N -0.159 120.149 120.200 0.180 0.000 2.110 215 E HA -0.246 4.250 4.350 0.242 0.000 0.193 215 E C 2.133 178.767 176.600 0.057 0.000 0.988 215 E CA 1.299 57.767 56.400 0.113 0.000 0.804 215 E CB -0.385 29.361 29.700 0.077 0.000 0.745 215 E HN 0.536 nan 8.360 nan 0.000 0.458 216 E N 1.161 121.371 120.200 0.017 0.000 2.047 216 E HA -0.169 4.326 4.350 0.242 0.000 0.191 216 E C 2.227 178.822 176.600 -0.009 0.000 0.987 216 E CA 0.611 57.011 56.400 -0.000 0.000 0.799 216 E CB 0.038 29.723 29.700 -0.024 0.000 0.752 216 E HN 0.220 nan 8.360 nan 0.000 0.449 217 L N 0.611 121.790 121.223 -0.072 0.000 2.083 217 L HA -0.200 4.285 4.340 0.242 0.000 0.209 217 L C 2.824 179.678 176.870 -0.027 0.000 1.083 217 L CA 1.238 55.998 54.840 -0.134 0.000 0.752 217 L CB -0.547 41.247 42.059 -0.443 0.000 0.899 217 L HN 0.222 nan 8.230 nan 0.000 0.433 218 Q N 0.455 120.282 119.800 0.045 0.000 2.084 218 Q HA -0.242 4.243 4.340 0.242 0.000 0.202 218 Q C 2.158 178.204 176.000 0.076 0.000 0.978 218 Q CA 1.596 57.503 55.803 0.172 0.000 0.844 218 Q CB -0.153 28.709 28.738 0.207 0.000 0.898 218 Q HN 0.278 nan 8.270 nan 0.000 0.426 219 E N 0.000 120.223 120.200 0.037 0.000 2.077 219 E HA -0.154 4.341 4.350 0.242 0.000 0.193 219 E C 1.883 178.473 176.600 -0.017 0.000 0.989 219 E CA 1.147 57.536 56.400 -0.018 0.000 0.800 219 E CB -0.188 29.525 29.700 0.022 0.000 0.746 219 E HN 0.510 nan 8.360 nan 0.000 0.452 220 L N 0.177 121.455 121.223 0.093 0.000 2.201 220 L HA -0.106 4.379 4.340 0.242 0.000 0.212 220 L C 2.481 179.473 176.870 0.204 0.000 1.105 220 L CA 0.517 55.476 54.840 0.198 0.000 0.775 220 L CB -0.209 41.926 42.059 0.127 0.000 0.913 220 L HN 0.100 nan 8.230 nan 0.000 0.440 221 L N -0.784 120.512 121.223 0.120 0.000 2.446 221 L HA 0.003 4.488 4.340 0.242 0.000 0.219 221 L C 1.146 178.058 176.870 0.070 0.000 1.116 221 L CA 0.500 55.412 54.840 0.120 0.000 0.844 221 L CB -0.267 41.884 42.059 0.152 0.000 0.970 221 L HN 0.288 nan 8.230 nan 0.000 0.457 222 T N -3.289 111.247 114.554 -0.029 0.000 3.326 222 T HA 0.312 4.807 4.350 0.242 0.000 0.274 222 T C 0.101 174.672 174.700 -0.215 0.000 1.608 222 T CA -0.603 61.446 62.100 -0.085 0.000 1.433 222 T CB -0.180 68.639 68.868 -0.081 0.000 1.034 222 T HN 0.034 nan 8.240 nan 0.000 0.694 223 H N 0.000 119.093 119.070 0.039 0.000 2.539 223 H HA 0.000 4.701 4.556 0.242 0.000 0.296 223 H CA 0.000 56.067 56.048 0.031 0.000 1.023 223 H CB 0.000 29.780 29.762 0.030 0.000 1.292 223 H HN 0.000 nan 8.280 nan 0.000 0.496