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 3chg_1_C DATA FIRST_RESID 15 DATA SEQUENCE NKTIIGIDPG SGIMSLTDKA MKDYDLNDWT LISASSAAMT ATLKKSYDRK DATA SEQUENCE KPIIITGWTP HWMFSRYKLK YLDDPKQSYG SAEEIHTITR KGFSKEQPNA DATA SEQUENCE AKLLSQFKWT QDEMGEIMIK VEEGEKPAKV AAEYVNKHKD QIAEWTKGVQ DATA SEQUENCE KVKGDKINLA YVAWDSEIAS TNVIGKVLED LGYEVTLTQV EAGPMWTAIA DATA SEQUENCE TGSADASLSA WLPNTHKAYA AKYKGKYDDI GTSMTGVKMG LVVPQYMKNV DATA SEQUENCE NSIEDLKK 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 15 N HA 0.000 nan 4.740 nan 0.000 0.220 15 N C 0.000 175.419 175.510 -0.151 0.000 1.280 15 N CA 0.000 52.991 53.050 -0.098 0.000 0.885 15 N CB 0.000 38.461 38.487 -0.044 0.000 1.341 16 K N 1.575 121.843 120.400 -0.220 0.000 2.723 16 K HA 0.482 4.802 4.320 0.000 0.000 0.229 16 K C -0.946 175.643 176.600 -0.017 0.000 1.022 16 K CA -0.281 55.752 56.287 -0.423 0.000 1.045 16 K CB 1.528 33.321 32.500 -1.178 0.000 1.227 16 K HN 0.429 nan 8.250 nan 0.000 0.516 17 T N 0.790 115.512 114.554 0.281 0.000 2.773 17 T HA 0.622 4.972 4.350 0.000 0.000 0.278 17 T C -0.912 173.985 174.700 0.329 0.000 1.011 17 T CA -0.828 61.446 62.100 0.290 0.000 1.014 17 T CB 1.483 70.431 68.868 0.133 0.000 1.293 17 T HN 0.477 nan 8.240 nan 0.000 0.554 18 I N 1.021 121.696 120.570 0.175 0.000 2.594 18 I HA 0.382 4.552 4.170 0.000 0.000 0.272 18 I C -1.719 174.430 176.117 0.053 0.000 1.225 18 I CA -0.548 60.800 61.300 0.080 0.000 1.084 18 I CB 0.280 38.301 38.000 0.036 0.000 1.324 18 I HN 0.548 nan 8.210 nan 0.000 0.481 19 I N 6.941 127.528 120.570 0.029 0.000 2.452 19 I HA 0.454 4.624 4.170 0.000 0.000 0.287 19 I C 1.032 177.163 176.117 0.023 0.000 1.079 19 I CA 0.497 61.812 61.300 0.025 0.000 1.387 19 I CB 0.880 38.885 38.000 0.008 0.000 1.404 19 I HN 0.604 nan 8.210 nan 0.000 0.522 20 G N 6.016 114.846 108.800 0.051 0.000 3.217 20 G HA2 0.770 4.730 3.960 0.000 0.000 0.213 20 G HA3 0.770 4.730 3.960 0.000 0.000 0.213 20 G C -0.295 174.674 174.900 0.115 0.000 1.294 20 G CA -0.671 44.476 45.100 0.078 0.000 0.987 20 G HN 0.599 nan 8.290 nan 0.000 0.584 21 I N -2.503 118.161 120.570 0.156 0.000 4.120 21 I HA 0.487 4.657 4.170 0.000 0.000 0.239 21 I C -0.409 175.814 176.117 0.176 0.000 1.195 21 I CA -1.074 60.353 61.300 0.212 0.000 1.348 21 I CB 0.816 39.018 38.000 0.336 0.000 1.409 21 I HN 0.473 nan 8.210 nan 0.000 0.474 22 D N 1.655 122.180 120.400 0.209 0.000 2.443 22 D HA 0.045 4.685 4.640 0.000 0.000 0.239 22 D C -2.007 174.378 176.300 0.141 0.000 1.136 22 D CA -1.218 52.873 54.000 0.153 0.000 0.879 22 D CB 1.038 41.915 40.800 0.128 0.000 1.195 22 D HN 0.321 nan 8.370 nan 0.000 0.443 23 P HA -0.071 nan 4.420 nan 0.000 0.219 23 P C 1.554 178.926 177.300 0.120 0.000 1.150 23 P CA 1.026 64.182 63.100 0.094 0.000 0.814 23 P CB -0.102 31.641 31.700 0.071 0.000 0.787 24 G N 0.537 109.420 108.800 0.138 0.000 2.470 24 G HA2 -0.161 3.799 3.960 0.000 0.000 0.220 24 G HA3 -0.161 3.799 3.960 0.000 0.000 0.220 24 G C 0.978 176.063 174.900 0.308 0.000 1.121 24 G CA 0.654 45.872 45.100 0.197 0.000 0.766 24 G HN 0.516 nan 8.290 nan 0.000 0.553 25 S N -0.570 115.303 115.700 0.288 0.000 2.606 25 S HA 0.474 4.944 4.470 0.000 0.000 0.257 25 S C 1.642 176.338 174.600 0.160 0.000 1.327 25 S CA 0.378 58.785 58.200 0.345 0.000 0.984 25 S CB 1.428 64.820 63.200 0.321 0.000 0.941 25 S HN 0.231 nan 8.310 nan 0.000 0.576 26 G N -0.132 108.659 108.800 -0.014 0.000 2.441 26 G HA2 0.031 3.991 3.960 0.000 0.000 0.212 26 G HA3 0.031 3.991 3.960 0.000 0.000 0.212 26 G C 1.296 176.090 174.900 -0.177 0.000 1.164 26 G CA 0.384 45.380 45.100 -0.174 0.000 0.811 26 G HN 0.753 nan 8.290 nan 0.000 0.535 27 I N 0.040 120.478 120.570 -0.219 0.000 2.252 27 I HA -0.092 4.078 4.170 0.000 0.000 0.245 27 I C 2.627 178.758 176.117 0.023 0.000 1.102 27 I CA 1.345 62.607 61.300 -0.063 0.000 1.385 27 I CB 0.076 38.033 38.000 -0.071 0.000 1.064 27 I HN 0.236 nan 8.210 nan 0.000 0.414 28 M N 0.132 119.736 119.600 0.008 0.000 2.080 28 M HA -0.262 4.218 4.480 0.000 0.000 0.260 28 M C 2.462 178.768 176.300 0.009 0.000 1.068 28 M CA 2.368 57.693 55.300 0.041 0.000 1.109 28 M CB -0.497 32.142 32.600 0.065 0.000 1.342 28 M HN 0.238 nan 8.290 nan 0.000 0.405 29 S N -0.492 115.197 115.700 -0.019 0.000 2.383 29 S HA -0.065 4.405 4.470 0.000 0.000 0.227 29 S C 1.863 176.403 174.600 -0.099 0.000 1.026 29 S CA 1.177 59.345 58.200 -0.054 0.000 0.981 29 S CB -0.469 62.686 63.200 -0.074 0.000 0.818 29 S HN 0.579 nan 8.310 nan 0.000 0.472 30 L N 0.886 122.035 121.223 -0.124 0.000 2.265 30 L HA -0.053 4.287 4.340 0.000 0.000 0.215 30 L C 2.240 178.919 176.870 -0.318 0.000 1.117 30 L CA 1.221 55.924 54.840 -0.227 0.000 0.782 30 L CB -0.514 41.413 42.059 -0.220 0.000 0.914 30 L HN 0.348 nan 8.230 nan 0.000 0.441 31 T N -1.837 112.633 114.554 -0.141 0.000 3.088 31 T HA -0.074 4.276 4.350 0.000 0.000 0.259 31 T C 1.214 175.875 174.700 -0.066 0.000 1.122 31 T CA 0.403 62.459 62.100 -0.074 0.000 1.095 31 T CB -0.051 68.863 68.868 0.077 0.000 0.930 31 T HN 0.241 nan 8.240 nan 0.000 0.508 32 D N 1.705 122.063 120.400 -0.070 0.000 2.077 32 D HA -0.040 4.600 4.640 0.000 0.000 0.196 32 D C 2.126 178.380 176.300 -0.076 0.000 0.986 32 D CA 1.013 54.982 54.000 -0.052 0.000 0.829 32 D CB -0.121 40.650 40.800 -0.049 0.000 0.983 32 D HN 0.247 nan 8.370 nan 0.000 0.453 33 K N 0.440 120.766 120.400 -0.124 0.000 2.063 33 K HA -0.151 4.169 4.320 0.000 0.000 0.208 33 K C 2.023 178.539 176.600 -0.139 0.000 1.048 33 K CA 1.248 57.450 56.287 -0.141 0.000 0.928 33 K CB -0.115 32.275 32.500 -0.184 0.000 0.713 33 K HN 0.028 nan 8.250 nan 0.000 0.442 34 A N 1.041 123.752 122.820 -0.181 0.000 1.917 34 A HA -0.207 4.113 4.320 0.000 0.000 0.219 34 A C 2.065 179.680 177.584 0.052 0.000 1.182 34 A CA 1.903 53.908 52.037 -0.053 0.000 0.633 34 A CB -0.444 18.493 19.000 -0.104 0.000 0.819 34 A HN 0.327 nan 8.150 nan 0.000 0.448 35 M N -1.256 118.339 119.600 -0.008 0.000 2.419 35 M HA -0.057 4.423 4.480 0.000 0.000 0.264 35 M C 1.976 178.290 176.300 0.024 0.000 1.082 35 M CA 1.042 56.346 55.300 0.007 0.000 1.119 35 M CB -0.131 32.476 32.600 0.011 0.000 1.398 35 M HN 0.339 nan 8.290 nan 0.000 0.453 36 K N 0.310 120.703 120.400 -0.011 0.000 2.021 36 K HA -0.085 4.235 4.320 0.000 0.000 0.205 36 K C 1.443 178.017 176.600 -0.044 0.000 1.047 36 K CA 1.060 57.334 56.287 -0.022 0.000 0.943 36 K CB -0.041 32.431 32.500 -0.046 0.000 0.725 36 K HN 0.241 nan 8.250 nan 0.000 0.439 37 D N 0.091 120.434 120.400 -0.096 0.000 2.117 37 D HA -0.122 4.518 4.640 0.000 0.000 0.198 37 D C 1.485 177.632 176.300 -0.256 0.000 0.982 37 D CA 1.362 55.237 54.000 -0.209 0.000 0.828 37 D CB -0.054 40.550 40.800 -0.327 0.000 0.967 37 D HN 0.249 nan 8.370 nan 0.000 0.464 38 Y N 0.438 120.713 120.300 -0.042 0.000 2.466 38 Y HA 0.043 4.593 4.550 0.000 0.000 0.272 38 Y C 0.492 176.383 175.900 -0.015 0.000 1.169 38 Y CA -0.107 57.974 58.100 -0.032 0.000 1.285 38 Y CB 0.428 38.858 38.460 -0.051 0.000 1.078 38 Y HN -0.157 nan 8.280 nan 0.000 0.523 39 D N 0.277 120.736 120.400 0.099 0.000 2.981 39 D HA -0.214 4.426 4.640 0.000 0.000 0.223 39 D C -0.140 176.251 176.300 0.152 0.000 1.151 39 D CA 0.313 54.372 54.000 0.097 0.000 0.827 39 D CB -1.004 39.849 40.800 0.089 0.000 1.101 39 D HN 0.342 nan 8.370 nan 0.000 0.426 40 L N 0.919 122.213 121.223 0.118 0.000 2.858 40 L HA 0.023 4.363 4.340 0.000 0.000 0.243 40 L C 1.214 178.332 176.870 0.414 0.000 1.416 40 L CA 0.210 55.130 54.840 0.134 0.000 1.182 40 L CB -0.586 41.285 42.059 -0.312 0.000 1.564 40 L HN 0.019 nan 8.230 nan 0.000 0.436 41 N N -0.219 118.688 118.700 0.343 0.000 2.280 41 N HA -0.063 4.677 4.740 0.000 0.000 0.192 41 N C 0.873 176.490 175.510 0.178 0.000 1.109 41 N CA 0.176 53.360 53.050 0.223 0.000 0.855 41 N CB 0.322 38.882 38.487 0.121 0.000 0.974 41 N HN 0.393 nan 8.380 nan 0.000 0.482 42 D N -0.937 119.578 120.400 0.191 0.000 2.336 42 D HA -0.012 4.628 4.640 0.000 0.000 0.228 42 D C -0.458 175.617 176.300 -0.375 0.000 1.120 42 D CA -0.110 53.812 54.000 -0.129 0.000 0.839 42 D CB -0.271 40.381 40.800 -0.247 0.000 0.932 42 D HN 0.169 nan 8.370 nan 0.000 0.509 43 W N 0.498 121.804 121.300 0.010 0.000 2.799 43 W HA 0.476 5.136 4.660 0.000 0.000 0.349 43 W C -0.259 176.266 176.519 0.010 0.000 1.100 43 W CA -0.787 56.564 57.345 0.010 0.000 1.174 43 W CB 1.356 30.825 29.460 0.014 0.000 1.427 43 W HN -0.365 nan 8.180 nan 0.000 0.547 44 T N 2.328 117.022 114.554 0.234 0.000 2.847 44 T HA 0.400 4.750 4.350 0.000 0.000 0.291 44 T C -1.322 173.457 174.700 0.132 0.000 0.998 44 T CA -0.623 61.558 62.100 0.135 0.000 0.967 44 T CB 1.058 69.970 68.868 0.073 0.000 0.954 44 T HN 0.296 nan 8.240 nan 0.000 0.441 45 L N 5.690 126.976 121.223 0.106 0.000 2.283 45 L HA 0.439 4.779 4.340 0.000 0.000 0.287 45 L C -0.286 176.626 176.870 0.069 0.000 1.073 45 L CA -0.426 54.466 54.840 0.087 0.000 0.822 45 L CB -0.248 41.854 42.059 0.070 0.000 1.186 45 L HN 0.541 nan 8.230 nan 0.000 0.436 46 I N 2.969 123.580 120.570 0.068 0.000 2.970 46 I HA 0.299 4.469 4.170 0.000 0.000 0.310 46 I C 0.834 176.988 176.117 0.061 0.000 1.010 46 I CA -0.094 61.242 61.300 0.059 0.000 1.228 46 I CB 1.334 39.367 38.000 0.055 0.000 1.433 46 I HN 0.753 nan 8.210 nan 0.000 0.573 47 S N 1.365 117.101 115.700 0.061 0.000 3.730 47 S HA 0.499 4.969 4.470 0.000 0.000 0.218 47 S C 0.436 175.081 174.600 0.076 0.000 1.053 47 S CA 0.848 59.088 58.200 0.067 0.000 0.878 47 S CB -0.081 63.152 63.200 0.056 0.000 1.064 47 S HN 1.099 nan 8.310 nan 0.000 0.583 48 A N 1.015 123.875 122.820 0.067 0.000 6.641 48 A HA -0.043 4.277 4.320 0.000 0.000 0.244 48 A C 0.420 178.057 177.584 0.088 0.000 2.164 48 A CA 0.805 52.885 52.037 0.071 0.000 0.704 48 A CB -2.116 16.926 19.000 0.070 0.000 0.982 48 A HN 1.440 nan 8.150 nan 0.000 0.376 49 S N -1.400 114.357 115.700 0.095 0.000 2.707 49 S HA 0.580 5.050 4.470 0.000 0.000 0.276 49 S C 1.431 176.133 174.600 0.169 0.000 1.179 49 S CA 0.786 59.056 58.200 0.116 0.000 0.992 49 S CB 1.542 64.802 63.200 0.100 0.000 1.030 49 S HN 2.158 nan 8.310 nan 0.000 0.554 50 S N 0.745 116.578 115.700 0.222 0.000 2.470 50 S HA 0.143 4.613 4.470 0.000 0.000 0.225 50 S C 1.534 176.325 174.600 0.320 0.000 1.006 50 S CA 0.905 59.312 58.200 0.345 0.000 0.934 50 S CB -0.565 62.932 63.200 0.496 0.000 0.778 50 S HN 0.802 nan 8.310 nan 0.000 0.517 51 A N 0.519 123.486 122.820 0.245 0.000 2.063 51 A HA 0.638 4.958 4.320 0.000 0.000 0.211 51 A C 2.255 179.945 177.584 0.177 0.000 1.177 51 A CA 0.888 53.066 52.037 0.234 0.000 0.759 51 A CB -0.863 18.256 19.000 0.197 0.000 0.857 51 A HN 0.614 nan 8.150 nan 0.000 0.468 52 A N -0.484 122.419 122.820 0.139 0.000 1.972 52 A HA -0.118 4.202 4.320 0.000 0.000 0.219 52 A C 2.133 179.770 177.584 0.089 0.000 1.169 52 A CA 1.822 53.921 52.037 0.103 0.000 0.635 52 A CB -0.491 18.561 19.000 0.086 0.000 0.810 52 A HN 0.448 nan 8.150 nan 0.000 0.446 53 M N 0.735 120.394 119.600 0.099 0.000 2.086 53 M HA -0.135 4.345 4.480 0.000 0.000 0.261 53 M C 2.281 178.583 176.300 0.004 0.000 1.067 53 M CA 2.561 57.890 55.300 0.048 0.000 1.116 53 M CB -1.155 31.481 32.600 0.059 0.000 1.348 53 M HN 0.640 nan 8.290 nan 0.000 0.407 54 T N -1.435 113.157 114.554 0.063 0.000 2.904 54 T HA 0.082 4.432 4.350 0.000 0.000 0.267 54 T C 1.915 176.684 174.700 0.114 0.000 1.059 54 T CA 1.169 63.318 62.100 0.081 0.000 1.137 54 T CB -0.730 68.327 68.868 0.315 0.000 0.879 54 T HN 0.360 nan 8.240 nan 0.000 0.467 55 A N 1.883 124.778 122.820 0.126 0.000 1.902 55 A HA -0.063 4.257 4.320 0.000 0.000 0.217 55 A C 2.619 180.236 177.584 0.055 0.000 1.181 55 A CA 2.178 54.276 52.037 0.102 0.000 0.623 55 A CB -1.522 17.535 19.000 0.095 0.000 0.818 55 A HN 0.540 nan 8.150 nan 0.000 0.443 56 T N 0.009 114.582 114.554 0.031 0.000 2.777 56 T HA -0.109 4.241 4.350 0.000 0.000 0.266 56 T C 1.829 176.510 174.700 -0.031 0.000 1.040 56 T CA 1.415 63.519 62.100 0.007 0.000 1.141 56 T CB -0.345 68.526 68.868 0.006 0.000 0.868 56 T HN 0.324 nan 8.240 nan 0.000 0.444 57 L N 1.622 122.794 121.223 -0.085 0.000 2.046 57 L HA 0.015 4.355 4.340 0.000 0.000 0.208 57 L C 2.303 179.037 176.870 -0.226 0.000 1.077 57 L CA 1.868 56.589 54.840 -0.198 0.000 0.747 57 L CB -0.571 41.282 42.059 -0.343 0.000 0.896 57 L HN 0.068 nan 8.230 nan 0.000 0.432 58 K N -0.531 119.785 120.400 -0.141 0.000 2.025 58 K HA -0.258 4.062 4.320 0.000 0.000 0.207 58 K C 2.290 178.917 176.600 0.045 0.000 1.049 58 K CA 1.530 57.798 56.287 -0.031 0.000 0.933 58 K CB -0.071 32.520 32.500 0.153 0.000 0.714 58 K HN 0.124 nan 8.250 nan 0.000 0.438 59 K N 0.630 121.053 120.400 0.039 0.000 2.074 59 K HA -0.093 4.227 4.320 0.000 0.000 0.209 59 K C 2.012 178.639 176.600 0.045 0.000 1.048 59 K CA 2.101 58.414 56.287 0.045 0.000 0.926 59 K CB -0.244 32.276 32.500 0.034 0.000 0.713 59 K HN 0.074 nan 8.250 nan 0.000 0.444 60 S N -1.126 114.597 115.700 0.038 0.000 2.371 60 S HA -0.041 4.429 4.470 0.000 0.000 0.221 60 S C 1.638 176.294 174.600 0.093 0.000 1.036 60 S CA 0.666 58.896 58.200 0.049 0.000 0.965 60 S CB -0.478 62.743 63.200 0.035 0.000 0.845 60 S HN 0.380 nan 8.310 nan 0.000 0.475 61 Y N 2.714 123.007 120.300 -0.010 0.000 2.151 61 Y HA -0.270 4.280 4.550 -0.000 0.000 0.284 61 Y C 1.850 177.756 175.900 0.010 0.000 1.166 61 Y CA 1.920 60.059 58.100 0.065 0.000 1.163 61 Y CB -0.289 38.133 38.460 -0.064 0.000 0.974 61 Y HN 0.213 nan 8.280 nan 0.000 0.511 62 D N -0.403 120.144 120.400 0.245 0.000 2.104 62 D HA -0.168 4.472 4.640 0.000 0.000 0.194 62 D C 2.064 178.373 176.300 0.015 0.000 0.994 62 D CA 1.556 55.642 54.000 0.143 0.000 0.830 62 D CB -0.305 40.569 40.800 0.122 0.000 0.959 62 D HN 0.268 nan 8.370 nan 0.000 0.452 63 R N 0.125 120.624 120.500 -0.001 0.000 2.276 63 R HA 0.102 4.442 4.340 0.000 0.000 0.203 63 R C 0.111 176.336 176.300 -0.124 0.000 1.017 63 R CA 0.146 56.219 56.100 -0.044 0.000 1.010 63 R CB 0.094 30.386 30.300 -0.014 0.000 0.900 63 R HN 0.036 nan 8.270 nan 0.000 0.469 64 K N 0.850 121.114 120.400 -0.227 0.000 3.257 64 K HA -0.206 4.114 4.320 0.000 0.000 0.270 64 K C -1.100 175.410 176.600 -0.149 0.000 0.984 64 K CA 0.897 56.891 56.287 -0.487 0.000 0.739 64 K CB -0.896 31.158 32.500 -0.743 0.000 1.351 64 K HN 0.173 nan 8.250 nan 0.000 0.463 65 K N 1.251 121.663 120.400 0.020 0.000 2.235 65 K HA 0.280 4.600 4.320 0.000 0.000 0.266 65 K C -2.287 174.377 176.600 0.107 0.000 0.980 65 K CA -2.022 54.298 56.287 0.056 0.000 0.849 65 K CB 1.264 33.777 32.500 0.023 0.000 1.098 65 K HN -0.064 nan 8.250 nan 0.000 0.445 66 P HA -0.071 nan 4.420 nan 0.000 0.263 66 P C -0.739 176.567 177.300 0.009 0.000 1.168 66 P CA 0.435 63.561 63.100 0.044 0.000 0.759 66 P CB 0.503 32.228 31.700 0.041 0.000 0.782 67 I N 2.497 123.036 120.570 -0.051 0.000 2.743 67 I HA 0.369 4.539 4.170 0.000 0.000 0.292 67 I C -1.528 174.525 176.117 -0.106 0.000 1.343 67 I CA -1.038 60.227 61.300 -0.058 0.000 1.038 67 I CB 1.536 39.498 38.000 -0.063 0.000 1.311 67 I HN 0.035 nan 8.210 nan 0.000 0.426 68 I N 7.922 128.446 120.570 -0.077 0.000 2.433 68 I HA 0.544 4.714 4.170 0.000 0.000 0.292 68 I C -0.127 175.923 176.117 -0.112 0.000 1.001 68 I CA -0.336 60.892 61.300 -0.119 0.000 1.119 68 I CB 1.711 39.636 38.000 -0.125 0.000 1.289 68 I HN 0.455 nan 8.210 nan 0.000 0.438 69 I N 0.897 121.373 120.570 -0.157 0.000 3.170 69 I HA 0.747 4.917 4.170 0.000 0.000 0.312 69 I C -0.050 175.997 176.117 -0.116 0.000 1.085 69 I CA -0.600 60.614 61.300 -0.143 0.000 0.999 69 I CB 2.476 40.343 38.000 -0.220 0.000 1.233 69 I HN 0.583 nan 8.210 nan 0.000 0.467 70 T N -0.042 114.475 114.554 -0.061 0.000 3.375 70 T HA 0.630 4.980 4.350 0.000 0.000 0.363 70 T C 0.078 174.800 174.700 0.036 0.000 1.837 70 T CA -0.505 61.601 62.100 0.010 0.000 1.445 70 T CB -0.390 68.534 68.868 0.092 0.000 1.089 70 T HN 0.983 nan 8.240 nan 0.000 0.722 71 G N 1.843 110.586 108.800 -0.095 0.000 2.410 71 G HA2 0.640 4.600 3.960 0.000 0.000 0.330 71 G HA3 0.640 4.600 3.960 0.000 0.000 0.330 71 G C -0.886 174.065 174.900 0.084 0.000 1.142 71 G CA -1.445 43.532 45.100 -0.205 0.000 0.902 71 G HN 0.792 nan 8.290 nan 0.000 0.491 72 W N -0.064 121.222 121.300 -0.023 0.000 2.781 72 W HA 0.733 5.393 4.660 0.000 0.000 0.345 72 W C -0.444 176.241 176.519 0.276 0.000 1.085 72 W CA -1.396 56.020 57.345 0.118 0.000 1.198 72 W CB 1.636 31.023 29.460 -0.120 0.000 1.423 72 W HN 0.587 nan 8.180 nan 0.000 0.532 73 T N 4.021 118.837 114.554 0.436 0.000 2.823 73 T HA 0.504 4.854 4.350 0.000 0.000 0.279 73 T C -2.424 172.515 174.700 0.399 0.000 0.998 73 T CA -2.271 59.980 62.100 0.252 0.000 0.994 73 T CB 0.967 69.808 68.868 -0.045 0.000 0.960 73 T HN 0.368 nan 8.240 nan 0.000 0.448 74 P HA 0.320 nan 4.420 nan 0.000 0.279 74 P C -1.163 176.291 177.300 0.257 0.000 1.239 74 P CA -0.150 63.076 63.100 0.210 0.000 0.789 74 P CB 0.531 32.301 31.700 0.116 0.000 0.933 75 H N 3.399 122.488 119.070 0.031 0.000 3.155 75 H HA 0.036 4.592 4.556 -0.000 0.000 0.328 75 H C 0.915 176.201 175.328 -0.070 0.000 1.059 75 H CA -0.508 55.456 56.048 -0.141 0.000 1.378 75 H CB 0.930 30.354 29.762 -0.563 0.000 1.998 75 H HN 0.584 nan 8.280 nan 0.000 0.480 76 W N 4.235 125.588 121.300 0.089 0.000 2.321 76 W HA -0.229 4.431 4.660 -0.000 0.000 0.285 76 W C 1.353 177.946 176.519 0.122 0.000 1.213 76 W CA 0.691 58.088 57.345 0.088 0.000 1.205 76 W CB -0.904 28.564 29.460 0.012 0.000 1.134 76 W HN 0.583 nan 8.180 nan 0.000 0.549 77 M N 0.679 119.998 119.600 -0.468 0.000 2.124 77 M HA -0.296 4.184 4.480 0.000 0.000 0.253 77 M C 1.994 178.084 176.300 -0.351 0.000 1.077 77 M CA 2.597 57.478 55.300 -0.699 0.000 1.085 77 M CB -0.561 31.438 32.600 -1.002 0.000 1.320 77 M HN -0.022 nan 8.290 nan 0.000 0.404 78 F N -1.239 118.614 119.950 -0.163 0.000 2.456 78 F HA -0.031 4.496 4.527 0.000 0.000 0.298 78 F C 1.733 177.504 175.800 -0.048 0.000 1.104 78 F CA 0.500 58.444 58.000 -0.094 0.000 1.435 78 F CB -0.137 38.815 39.000 -0.080 0.000 1.078 78 F HN -0.013 nan 8.300 nan 0.000 0.546 79 S N 0.335 116.122 115.700 0.145 0.000 2.699 79 S HA 0.263 4.733 4.470 0.000 0.000 0.251 79 S C 1.232 175.833 174.600 0.003 0.000 1.179 79 S CA -0.184 58.070 58.200 0.090 0.000 1.200 79 S CB -0.003 63.272 63.200 0.126 0.000 0.848 79 S HN 0.276 nan 8.310 nan 0.000 0.472 80 R N -0.432 119.983 120.500 -0.141 0.000 4.137 80 R HA 0.161 4.501 4.340 0.000 0.000 0.082 80 R C -0.956 175.016 176.300 -0.548 0.000 0.716 80 R CA 0.487 56.352 56.100 -0.391 0.000 1.733 80 R CB 0.229 30.178 30.300 -0.586 0.000 1.564 80 R HN 0.377 nan 8.270 nan 0.000 0.427 81 Y N 2.444 122.588 120.300 -0.259 0.000 2.387 81 Y HA 0.418 4.968 4.550 -0.000 0.000 0.330 81 Y C 0.290 176.065 175.900 -0.209 0.000 1.133 81 Y CA -0.793 57.006 58.100 -0.502 0.000 1.152 81 Y CB 0.810 38.732 38.460 -0.896 0.000 1.215 81 Y HN -0.394 nan 8.280 nan 0.000 0.466 82 K N 4.309 124.809 120.400 0.167 0.000 2.294 82 K HA 0.300 4.620 4.320 0.000 0.000 0.288 82 K C -0.927 175.772 176.600 0.166 0.000 1.072 82 K CA 0.169 56.576 56.287 0.199 0.000 0.960 82 K CB -0.134 32.517 32.500 0.252 0.000 1.043 82 K HN 0.557 nan 8.250 nan 0.000 0.455 83 L N 3.047 124.292 121.223 0.036 0.000 2.323 83 L HA 0.526 4.866 4.340 0.000 0.000 0.265 83 L C -0.292 176.604 176.870 0.043 0.000 1.012 83 L CA -1.119 53.653 54.840 -0.114 0.000 0.820 83 L CB 1.958 43.663 42.059 -0.592 0.000 1.334 83 L HN 0.541 nan 8.230 nan 0.000 0.427 84 K N 0.282 120.659 120.400 -0.039 0.000 2.498 84 K HA 0.518 4.838 4.320 0.000 0.000 0.254 84 K C -1.598 174.972 176.600 -0.050 0.000 0.933 84 K CA -0.874 55.437 56.287 0.041 0.000 0.806 84 K CB 1.693 34.204 32.500 0.019 0.000 1.301 84 K HN 0.181 nan 8.250 nan 0.000 0.432 85 Y N 1.407 121.733 120.300 0.042 0.000 2.299 85 Y HA 0.267 4.817 4.550 0.000 0.000 0.335 85 Y C 0.218 176.067 175.900 -0.085 0.000 1.287 85 Y CA -0.365 57.712 58.100 -0.039 0.000 1.424 85 Y CB 0.832 39.257 38.460 -0.058 0.000 1.326 85 Y HN 0.335 nan 8.280 nan 0.000 0.567 86 L N 2.002 123.262 121.223 0.062 0.000 2.282 86 L HA 0.263 4.603 4.340 0.000 0.000 0.288 86 L C -0.611 176.229 176.870 -0.051 0.000 1.033 86 L CA -0.948 53.866 54.840 -0.043 0.000 0.807 86 L CB 0.862 42.845 42.059 -0.127 0.000 1.209 86 L HN 0.573 nan 8.230 nan 0.000 0.423 87 D N 1.819 122.191 120.400 -0.046 0.000 2.752 87 D HA -0.126 4.514 4.640 0.000 0.000 0.225 87 D C -0.072 176.200 176.300 -0.046 0.000 1.104 87 D CA 1.113 55.092 54.000 -0.035 0.000 0.832 87 D CB 0.446 41.231 40.800 -0.025 0.000 1.161 87 D HN 0.436 nan 8.370 nan 0.000 0.505 88 D N 2.587 122.998 120.400 0.018 0.000 2.930 88 D HA 0.236 4.876 4.640 0.000 0.000 0.304 88 D C -1.876 174.555 176.300 0.218 0.000 1.298 88 D CA -1.745 52.334 54.000 0.131 0.000 0.949 88 D CB 0.643 41.532 40.800 0.150 0.000 1.013 88 D HN 0.116 nan 8.370 nan 0.000 0.510 89 P HA -0.114 nan 4.420 nan 0.000 0.221 89 P C 0.794 178.175 177.300 0.135 0.000 1.145 89 P CA 0.937 64.136 63.100 0.164 0.000 0.795 89 P CB 0.279 32.078 31.700 0.165 0.000 0.775 90 K N -1.144 119.362 120.400 0.177 0.000 2.356 90 K HA 0.076 4.396 4.320 0.000 0.000 0.195 90 K C 0.510 177.109 176.600 -0.001 0.000 1.037 90 K CA 0.241 56.511 56.287 -0.028 0.000 1.014 90 K CB 0.090 32.375 32.500 -0.358 0.000 0.815 90 K HN -0.012 nan 8.250 nan 0.000 0.507 91 Q N -0.820 119.034 119.800 0.090 0.000 2.466 91 Q HA -0.181 4.159 4.340 0.000 0.000 0.248 91 Q C 0.833 176.872 176.000 0.065 0.000 0.791 91 Q CA 0.543 56.392 55.803 0.077 0.000 1.225 91 Q CB -2.143 26.612 28.738 0.028 0.000 1.418 91 Q HN 0.121 nan 8.270 nan 0.000 0.662 92 S N -0.901 114.838 115.700 0.064 0.000 2.407 92 S HA -0.204 4.266 4.470 0.000 0.000 0.235 92 S C 1.052 175.585 174.600 -0.113 0.000 1.036 92 S CA 1.750 59.917 58.200 -0.055 0.000 1.013 92 S CB -0.186 62.975 63.200 -0.066 0.000 0.820 92 S HN 0.499 nan 8.310 nan 0.000 0.476 93 Y N 1.026 121.343 120.300 0.028 0.000 2.523 93 Y HA 0.325 4.875 4.550 -0.000 0.000 0.279 93 Y C 1.624 177.515 175.900 -0.014 0.000 1.139 93 Y CA 0.364 58.467 58.100 0.004 0.000 1.296 93 Y CB -0.088 38.380 38.460 0.013 0.000 1.045 93 Y HN 0.381 nan 8.280 nan 0.000 0.538 94 G N 0.206 109.071 108.800 0.108 0.000 2.710 94 G HA2 0.016 3.976 3.960 0.000 0.000 0.668 94 G HA3 0.016 3.976 3.960 0.000 0.000 0.668 94 G C -0.585 174.344 174.900 0.048 0.000 1.320 94 G CA -0.477 44.654 45.100 0.053 0.000 0.860 94 G HN 0.557 nan 8.290 nan 0.000 0.538 95 S N -1.324 114.390 115.700 0.023 0.000 2.627 95 S HA 0.921 5.391 4.470 0.000 0.000 0.283 95 S C 0.680 175.282 174.600 0.004 0.000 1.127 95 S CA 0.639 58.844 58.200 0.007 0.000 0.863 95 S CB 1.592 64.792 63.200 0.000 0.000 1.121 95 S HN 2.940 nan 8.310 nan 0.000 0.479 96 A N -0.460 122.355 122.820 -0.007 0.000 2.739 96 A HA -0.118 4.202 4.320 0.000 0.000 0.296 96 A C 0.043 177.624 177.584 -0.005 0.000 1.488 96 A CA 1.110 53.142 52.037 -0.008 0.000 0.746 96 A CB -2.381 16.617 19.000 -0.002 0.000 1.047 96 A HN 0.980 nan 8.150 nan 0.000 0.477 97 E N 0.368 120.565 120.200 -0.005 0.000 2.366 97 E HA 0.571 4.921 4.350 0.000 0.000 0.266 97 E C 0.356 176.914 176.600 -0.070 0.000 1.051 97 E CA 0.244 56.639 56.400 -0.007 0.000 0.884 97 E CB 0.420 30.158 29.700 0.065 0.000 1.006 97 E HN 0.595 nan 8.360 nan 0.000 0.417 98 E N 1.540 121.675 120.200 -0.108 0.000 2.312 98 E HA 0.429 4.779 4.350 0.000 0.000 0.267 98 E C -0.997 175.426 176.600 -0.296 0.000 0.894 98 E CA -1.137 55.181 56.400 -0.136 0.000 0.773 98 E CB 2.097 31.828 29.700 0.051 0.000 1.241 98 E HN 0.406 nan 8.360 nan 0.000 0.432 99 I N 0.846 121.232 120.570 -0.307 0.000 2.392 99 I HA 0.263 4.433 4.170 0.000 0.000 0.295 99 I C -1.124 175.067 176.117 0.124 0.000 0.985 99 I CA -0.041 61.054 61.300 -0.342 0.000 1.221 99 I CB 0.782 38.429 38.000 -0.588 0.000 1.366 99 I HN 0.492 nan 8.210 nan 0.000 0.467 100 H N 4.100 123.161 119.070 -0.015 0.000 2.572 100 H HA 0.378 4.934 4.556 0.000 0.000 0.359 100 H C -0.699 174.663 175.328 0.057 0.000 1.134 100 H CA -1.140 54.936 56.048 0.047 0.000 1.187 100 H CB 1.740 31.580 29.762 0.130 0.000 1.597 100 H HN 0.501 nan 8.280 nan 0.000 0.524 101 T N 4.560 119.187 114.554 0.122 0.000 2.761 101 T HA 0.268 4.618 4.350 0.000 0.000 0.296 101 T C 0.178 174.911 174.700 0.056 0.000 0.934 101 T CA -0.356 61.784 62.100 0.067 0.000 1.091 101 T CB -0.450 68.441 68.868 0.039 0.000 0.896 101 T HN 0.335 nan 8.240 nan 0.000 0.515 102 I N 0.751 121.319 120.570 -0.002 0.000 2.740 102 I HA 0.888 5.058 4.170 0.000 0.000 0.303 102 I C 0.117 176.177 176.117 -0.095 0.000 1.044 102 I CA -0.904 60.395 61.300 -0.001 0.000 1.064 102 I CB 2.236 40.172 38.000 -0.108 0.000 1.249 102 I HN 0.573 nan 8.210 nan 0.000 0.433 103 T N 0.453 114.987 114.554 -0.034 0.000 2.865 103 T HA 0.656 5.006 4.350 0.000 0.000 0.294 103 T C -0.250 174.415 174.700 -0.057 0.000 1.119 103 T CA -1.177 60.845 62.100 -0.130 0.000 1.007 103 T CB 1.433 70.247 68.868 -0.090 0.000 1.225 103 T HN 1.005 nan 8.240 nan 0.000 0.515 104 R N 1.403 121.827 120.500 -0.126 0.000 2.756 104 R HA 0.324 4.664 4.340 0.000 0.000 0.264 104 R C -0.004 176.336 176.300 0.066 0.000 1.026 104 R CA -0.734 55.344 56.100 -0.036 0.000 1.121 104 R CB 0.249 30.510 30.300 -0.066 0.000 0.999 104 R HN 0.444 nan 8.270 nan 0.000 0.449 105 K N 0.945 121.390 120.400 0.075 0.000 2.414 105 K HA 0.016 4.336 4.320 0.000 0.000 0.272 105 K C 0.993 177.651 176.600 0.097 0.000 0.993 105 K CA 1.376 57.713 56.287 0.083 0.000 0.964 105 K CB 0.764 33.302 32.500 0.064 0.000 0.925 105 K HN 0.968 nan 8.250 nan 0.000 0.487 106 G N 2.885 111.738 108.800 0.089 0.000 2.168 106 G HA2 -0.316 3.644 3.960 0.000 0.000 0.263 106 G HA3 -0.316 3.644 3.960 0.000 0.000 0.263 106 G C 0.627 175.586 174.900 0.098 0.000 0.977 106 G CA 0.555 45.698 45.100 0.071 0.000 0.659 106 G HN 0.660 nan 8.290 nan 0.000 0.533 107 F N 2.371 122.316 119.950 -0.009 0.000 2.134 107 F HA 0.157 4.684 4.527 0.000 0.000 0.299 107 F C 1.740 177.533 175.800 -0.012 0.000 1.097 107 F CA 1.603 59.595 58.000 -0.014 0.000 1.264 107 F CB -0.134 38.851 39.000 -0.025 0.000 1.001 107 F HN 0.131 nan 8.300 nan 0.000 0.479 108 S N 2.069 117.724 115.700 -0.074 0.000 3.024 108 S HA 0.173 4.643 4.470 0.000 0.000 0.316 108 S C 0.699 175.225 174.600 -0.124 0.000 1.197 108 S CA 0.178 58.285 58.200 -0.155 0.000 1.097 108 S CB -0.154 63.024 63.200 -0.037 0.000 1.471 108 S HN 0.548 nan 8.310 nan 0.000 0.543 109 K N 1.370 121.663 120.400 -0.178 0.000 1.058 109 K HA -0.079 4.241 4.320 0.000 0.000 0.068 109 K C 0.247 176.775 176.600 -0.120 0.000 2.366 109 K CA 0.320 56.541 56.287 -0.110 0.000 0.947 109 K CB -0.477 31.988 32.500 -0.059 0.000 2.645 109 K HN 0.437 nan 8.250 nan 0.000 0.327 110 E N -0.046 120.037 120.200 -0.195 0.000 2.467 110 E HA 0.137 4.487 4.350 0.000 0.000 0.213 110 E C -0.052 176.418 176.600 -0.217 0.000 0.823 110 E CA 0.006 56.313 56.400 -0.155 0.000 1.233 110 E CB 1.033 30.682 29.700 -0.085 0.000 1.233 110 E HN 0.096 nan 8.360 nan 0.000 0.585 111 Q N 0.886 120.413 119.800 -0.455 0.000 2.719 111 Q HA 0.141 4.481 4.340 0.000 0.000 0.376 111 Q C -2.111 173.648 176.000 -0.402 0.000 0.856 111 Q CA -1.270 54.290 55.803 -0.405 0.000 1.038 111 Q CB 1.238 29.733 28.738 -0.405 0.000 1.418 111 Q HN 0.052 nan 8.270 nan 0.000 0.395 112 P HA -0.225 nan 4.420 nan 0.000 0.225 112 P C 0.598 177.845 177.300 -0.088 0.000 1.148 112 P CA 1.100 64.100 63.100 -0.167 0.000 0.779 112 P CB 0.386 32.021 31.700 -0.109 0.000 0.780 113 N N 0.733 119.406 118.700 -0.045 0.000 2.028 113 N HA -0.149 4.591 4.740 0.000 0.000 0.194 113 N C 1.836 177.366 175.510 0.034 0.000 1.050 113 N CA 1.645 54.712 53.050 0.028 0.000 0.848 113 N CB -0.342 38.202 38.487 0.095 0.000 1.038 113 N HN -0.036 nan 8.380 nan 0.000 0.423 114 A N 0.814 123.658 122.820 0.039 0.000 1.972 114 A HA 0.014 4.334 4.320 0.000 0.000 0.219 114 A C 2.215 179.804 177.584 0.007 0.000 1.169 114 A CA 1.740 53.756 52.037 -0.034 0.000 0.635 114 A CB -0.767 18.169 19.000 -0.107 0.000 0.810 114 A HN 0.532 nan 8.150 nan 0.000 0.446 115 A N -0.933 121.877 122.820 -0.017 0.000 2.168 115 A HA -0.012 4.308 4.320 0.000 0.000 0.215 115 A C 1.971 179.558 177.584 0.004 0.000 1.152 115 A CA 1.598 53.654 52.037 0.031 0.000 0.716 115 A CB -0.289 18.671 19.000 -0.066 0.000 0.794 115 A HN 0.547 nan 8.150 nan 0.000 0.465 116 K N -0.864 119.530 120.400 -0.010 0.000 2.334 116 K HA 0.242 4.562 4.320 0.000 0.000 0.195 116 K C 1.633 178.231 176.600 -0.004 0.000 1.045 116 K CA 0.243 56.527 56.287 -0.005 0.000 1.004 116 K CB -0.062 32.439 32.500 0.001 0.000 0.837 116 K HN 0.405 nan 8.250 nan 0.000 0.510 117 L N 0.903 122.120 121.223 -0.010 0.000 2.179 117 L HA -0.060 4.280 4.340 0.000 0.000 0.208 117 L C 1.507 178.326 176.870 -0.085 0.000 1.096 117 L CA 0.595 55.420 54.840 -0.025 0.000 0.779 117 L CB 0.065 42.106 42.059 -0.030 0.000 0.922 117 L HN 0.132 nan 8.230 nan 0.000 0.443 118 L N -0.748 120.429 121.223 -0.076 0.000 2.102 118 L HA -0.074 4.266 4.340 0.000 0.000 0.202 118 L C 2.882 179.723 176.870 -0.048 0.000 1.076 118 L CA 1.839 56.625 54.840 -0.090 0.000 0.761 118 L CB -1.220 40.804 42.059 -0.058 0.000 0.921 118 L HN 0.448 nan 8.230 nan 0.000 0.444 119 S N -0.775 114.908 115.700 -0.029 0.000 2.392 119 S HA -0.318 4.152 4.470 0.000 0.000 0.232 119 S C 1.788 176.354 174.600 -0.058 0.000 1.041 119 S CA 1.637 59.817 58.200 -0.034 0.000 1.026 119 S CB -0.571 62.617 63.200 -0.020 0.000 0.845 119 S HN 0.597 nan 8.310 nan 0.000 0.465 120 Q N -0.306 119.457 119.800 -0.062 0.000 2.360 120 Q HA 0.313 4.653 4.340 0.000 0.000 0.202 120 Q C -0.158 175.721 176.000 -0.201 0.000 0.915 120 Q CA -0.405 55.352 55.803 -0.078 0.000 0.943 120 Q CB 0.019 28.749 28.738 -0.013 0.000 1.064 120 Q HN 0.649 nan 8.270 nan 0.000 0.511 121 F N 2.608 122.273 119.950 -0.476 0.000 2.602 121 F HA 0.093 4.620 4.527 -0.000 0.000 0.385 121 F C -0.167 175.286 175.800 -0.579 0.000 1.063 121 F CA 0.404 57.896 58.000 -0.847 0.000 1.233 121 F CB 0.165 38.698 39.000 -0.779 0.000 1.067 121 F HN -0.277 nan 8.300 nan 0.000 0.564 122 K N 7.255 127.043 120.400 -1.020 0.000 2.575 122 K HA 0.366 4.686 4.320 0.000 0.000 0.255 122 K C -2.013 174.582 176.600 -0.008 0.000 0.953 122 K CA -0.667 55.319 56.287 -0.503 0.000 0.840 122 K CB 1.084 33.489 32.500 -0.160 0.000 1.303 122 K HN 0.716 nan 8.250 nan 0.000 0.438 123 W N 0.832 121.997 121.300 -0.225 0.000 2.959 123 W HA 0.519 5.179 4.660 0.000 0.000 0.358 123 W C -1.308 175.200 176.519 -0.019 0.000 1.228 123 W CA -0.628 56.742 57.345 0.043 0.000 1.183 123 W CB -0.528 29.082 29.460 0.250 0.000 1.467 123 W HN 0.536 nan 8.180 nan 0.000 0.578 124 T N -1.737 112.849 114.554 0.053 0.000 2.937 124 T HA 0.311 4.661 4.350 0.000 0.000 0.283 124 T C 0.755 175.290 174.700 -0.276 0.000 1.012 124 T CA -0.355 61.685 62.100 -0.100 0.000 0.997 124 T CB 2.165 71.021 68.868 -0.020 0.000 1.136 124 T HN 0.552 nan 8.240 nan 0.000 0.551 125 Q N 0.438 120.128 119.800 -0.184 0.000 2.061 125 Q HA -0.164 4.176 4.340 0.000 0.000 0.204 125 Q C 1.925 177.829 176.000 -0.159 0.000 0.984 125 Q CA 2.033 57.731 55.803 -0.174 0.000 0.846 125 Q CB -0.223 28.460 28.738 -0.092 0.000 0.902 125 Q HN 0.887 nan 8.270 nan 0.000 0.421 126 D N -0.055 120.288 120.400 -0.096 0.000 2.312 126 D HA -0.157 4.483 4.640 0.000 0.000 0.211 126 D C 1.033 177.311 176.300 -0.037 0.000 0.964 126 D CA 0.918 54.892 54.000 -0.043 0.000 0.877 126 D CB 0.076 40.871 40.800 -0.008 0.000 0.924 126 D HN 0.301 nan 8.370 nan 0.000 0.515 127 E N -0.220 119.924 120.200 -0.093 0.000 2.075 127 E HA 0.045 4.395 4.350 0.000 0.000 0.190 127 E C 2.154 178.661 176.600 -0.154 0.000 0.969 127 E CA 0.225 56.613 56.400 -0.021 0.000 0.815 127 E CB -0.128 29.632 29.700 0.101 0.000 0.776 127 E HN 0.150 nan 8.360 nan 0.000 0.457 128 M N 0.496 119.647 119.600 -0.749 0.000 2.202 128 M HA -0.117 4.363 4.480 0.000 0.000 0.262 128 M C 1.999 178.156 176.300 -0.238 0.000 1.063 128 M CA 1.775 56.494 55.300 -0.968 0.000 1.097 128 M CB -0.192 31.729 32.600 -1.131 0.000 1.382 128 M HN 0.224 nan 8.290 nan 0.000 0.413 129 G N 0.117 108.845 108.800 -0.120 0.000 2.462 129 G HA2 -0.225 3.735 3.960 0.000 0.000 0.220 129 G HA3 -0.225 3.735 3.960 0.000 0.000 0.220 129 G C 1.178 176.131 174.900 0.088 0.000 1.121 129 G CA 0.992 46.108 45.100 0.027 0.000 0.758 129 G HN 0.638 nan 8.290 nan 0.000 0.559 130 E N 0.003 120.276 120.200 0.121 0.000 2.072 130 E HA -0.019 4.331 4.350 0.000 0.000 0.191 130 E C 2.430 179.143 176.600 0.189 0.000 0.985 130 E CA 0.608 57.115 56.400 0.180 0.000 0.801 130 E CB -0.100 29.767 29.700 0.278 0.000 0.750 130 E HN 0.489 nan 8.360 nan 0.000 0.452 131 I N 1.323 122.026 120.570 0.222 0.000 2.500 131 I HA -0.092 4.078 4.170 0.000 0.000 0.252 131 I C 1.398 177.588 176.117 0.122 0.000 1.142 131 I CA 0.347 61.764 61.300 0.195 0.000 1.451 131 I CB -0.124 38.012 38.000 0.227 0.000 1.093 131 I HN 0.137 nan 8.210 nan 0.000 0.430 132 M N 0.618 120.293 119.600 0.125 0.000 2.113 132 M HA 0.465 4.945 4.480 0.000 0.000 0.352 132 M C 0.050 176.374 176.300 0.041 0.000 1.170 132 M CA 0.065 55.422 55.300 0.096 0.000 1.053 132 M CB 2.241 34.972 32.600 0.218 0.000 1.601 132 M HN 0.091 nan 8.290 nan 0.000 0.459 133 I N -1.026 119.427 120.570 -0.196 0.000 4.053 133 I HA -0.339 3.831 4.170 0.000 0.000 0.191 133 I C 1.458 177.475 176.117 -0.168 0.000 0.917 133 I CA 0.544 61.726 61.300 -0.197 0.000 1.609 133 I CB -1.116 36.874 38.000 -0.017 0.000 2.694 133 I HN 0.741 nan 8.210 nan 0.000 0.651 134 K N 1.463 121.826 120.400 -0.062 0.000 2.097 134 K HA -0.042 4.278 4.320 0.000 0.000 0.206 134 K C 1.731 178.298 176.600 -0.054 0.000 1.049 134 K CA 1.855 58.120 56.287 -0.037 0.000 0.933 134 K CB -0.017 32.496 32.500 0.022 0.000 0.717 134 K HN 0.321 nan 8.250 nan 0.000 0.442 135 V N 1.435 121.319 119.914 -0.051 0.000 2.295 135 V HA -0.233 3.887 4.120 0.000 0.000 0.246 135 V C 2.226 178.241 176.094 -0.131 0.000 1.049 135 V CA 1.989 64.256 62.300 -0.055 0.000 1.024 135 V CB -0.376 31.442 31.823 -0.008 0.000 0.648 135 V HN 0.316 nan 8.190 nan 0.000 0.447 136 E N 0.148 120.184 120.200 -0.273 0.000 2.268 136 E HA -0.204 4.146 4.350 0.000 0.000 0.195 136 E C 1.981 178.394 176.600 -0.311 0.000 0.995 136 E CA 1.067 57.210 56.400 -0.429 0.000 0.836 136 E CB -0.136 28.948 29.700 -1.027 0.000 0.763 136 E HN 0.633 nan 8.360 nan 0.000 0.491 137 E N -1.230 118.834 120.200 -0.226 0.000 2.077 137 E HA 0.004 4.354 4.350 0.000 0.000 0.193 137 E C 1.038 177.580 176.600 -0.096 0.000 0.989 137 E CA 1.401 57.715 56.400 -0.145 0.000 0.800 137 E CB 0.039 29.677 29.700 -0.103 0.000 0.746 137 E HN 0.335 nan 8.360 nan 0.000 0.452 138 G N 0.180 108.932 108.800 -0.080 0.000 2.215 138 G HA2 -0.138 3.822 3.960 0.000 0.000 0.187 138 G HA3 -0.138 3.822 3.960 0.000 0.000 0.187 138 G C -0.625 174.258 174.900 -0.028 0.000 1.039 138 G CA -0.548 44.524 45.100 -0.047 0.000 0.771 138 G HN 0.101 nan 8.290 nan 0.000 0.507 139 E N 1.230 121.413 120.200 -0.028 0.000 2.134 139 E HA 0.386 4.736 4.350 0.000 0.000 0.278 139 E C 0.072 176.673 176.600 0.001 0.000 0.959 139 E CA -0.587 55.807 56.400 -0.010 0.000 0.783 139 E CB 1.055 30.752 29.700 -0.005 0.000 1.095 139 E HN 0.186 nan 8.360 nan 0.000 0.399 140 K N 5.094 125.498 120.400 0.007 0.000 2.382 140 K HA 0.016 4.336 4.320 0.000 0.000 0.286 140 K C -1.786 174.824 176.600 0.017 0.000 1.062 140 K CA -1.191 55.102 56.287 0.011 0.000 1.000 140 K CB 0.307 32.812 32.500 0.010 0.000 0.954 140 K HN 0.280 nan 8.250 nan 0.000 0.470 141 P HA -0.357 nan 4.420 nan 0.000 0.222 141 P C 1.044 178.352 177.300 0.013 0.000 1.155 141 P CA 1.851 64.965 63.100 0.023 0.000 0.890 141 P CB 0.170 31.880 31.700 0.017 0.000 0.790 142 A N -0.052 122.770 122.820 0.002 0.000 1.829 142 A HA -0.234 4.086 4.320 0.000 0.000 0.216 142 A C 2.163 179.755 177.584 0.013 0.000 1.207 142 A CA 2.155 54.191 52.037 -0.003 0.000 0.622 142 A CB -1.240 17.757 19.000 -0.005 0.000 0.846 142 A HN 0.138 nan 8.150 nan 0.000 0.447 143 K N -0.705 119.706 120.400 0.017 0.000 2.439 143 K HA 0.076 4.396 4.320 0.000 0.000 0.197 143 K C 1.557 178.180 176.600 0.038 0.000 1.041 143 K CA 0.686 56.988 56.287 0.025 0.000 0.970 143 K CB -0.059 32.452 32.500 0.019 0.000 0.773 143 K HN 0.269 nan 8.250 nan 0.000 0.479 144 V N 0.459 120.399 119.914 0.043 0.000 2.951 144 V HA -0.056 4.064 4.120 0.000 0.000 0.255 144 V C 1.843 177.997 176.094 0.101 0.000 1.088 144 V CA 1.335 63.673 62.300 0.064 0.000 1.109 144 V CB 0.160 32.015 31.823 0.054 0.000 0.724 144 V HN 0.287 nan 8.190 nan 0.000 0.471 145 A N -0.359 122.511 122.820 0.083 0.000 1.970 145 A HA 0.118 4.438 4.320 0.000 0.000 0.216 145 A C 2.369 180.026 177.584 0.121 0.000 1.170 145 A CA 1.446 53.542 52.037 0.099 0.000 0.645 145 A CB -0.585 18.435 19.000 0.034 0.000 0.816 145 A HN 0.612 nan 8.150 nan 0.000 0.447 146 A N 0.139 123.010 122.820 0.084 0.000 1.908 146 A HA -0.238 4.082 4.320 0.000 0.000 0.218 146 A C 1.994 179.640 177.584 0.103 0.000 1.181 146 A CA 1.907 53.991 52.037 0.079 0.000 0.627 146 A CB -0.630 18.399 19.000 0.049 0.000 0.818 146 A HN 0.667 nan 8.150 nan 0.000 0.445 147 E N -1.496 118.767 120.200 0.105 0.000 2.097 147 E HA -0.292 4.058 4.350 0.000 0.000 0.196 147 E C 1.792 178.473 176.600 0.134 0.000 1.000 147 E CA 1.707 58.164 56.400 0.095 0.000 0.804 147 E CB -0.370 29.381 29.700 0.084 0.000 0.740 147 E HN 0.728 nan 8.360 nan 0.000 0.454 148 Y N 0.633 120.983 120.300 0.082 0.000 2.102 148 Y HA -0.309 4.241 4.550 -0.000 0.000 0.280 148 Y C 2.164 178.129 175.900 0.108 0.000 1.178 148 Y CA 1.894 60.078 58.100 0.138 0.000 1.146 148 Y CB -0.194 38.348 38.460 0.137 0.000 0.968 148 Y HN -0.051 nan 8.280 nan 0.000 0.504 149 V N 0.825 120.892 119.914 0.255 0.000 2.392 149 V HA -0.344 3.776 4.120 0.000 0.000 0.249 149 V C 1.802 177.917 176.094 0.035 0.000 1.059 149 V CA 2.269 64.647 62.300 0.129 0.000 1.051 149 V CB -0.609 31.265 31.823 0.086 0.000 0.658 149 V HN 0.529 nan 8.190 nan 0.000 0.455 150 N N -0.197 118.514 118.700 0.019 0.000 2.463 150 N HA -0.041 4.699 4.740 0.000 0.000 0.181 150 N C 1.675 177.137 175.510 -0.081 0.000 1.078 150 N CA 0.621 53.658 53.050 -0.023 0.000 0.902 150 N CB 0.124 38.604 38.487 -0.011 0.000 0.970 150 N HN 0.583 nan 8.380 nan 0.000 0.451 151 K N 0.140 120.460 120.400 -0.132 0.000 2.044 151 K HA 0.059 4.379 4.320 0.000 0.000 0.204 151 K C 0.329 176.671 176.600 -0.429 0.000 1.045 151 K CA 0.721 56.828 56.287 -0.301 0.000 0.951 151 K CB 0.076 32.340 32.500 -0.394 0.000 0.738 151 K HN 0.252 nan 8.250 nan 0.000 0.443 152 H N 1.579 120.491 119.070 -0.263 0.000 2.741 152 H HA 0.213 4.769 4.556 -0.000 0.000 0.261 152 H C 0.367 175.596 175.328 -0.166 0.000 1.365 152 H CA -0.140 55.766 56.048 -0.237 0.000 1.266 152 H CB 0.845 30.394 29.762 -0.355 0.000 1.485 152 H HN 0.115 nan 8.280 nan 0.000 0.529 153 K N 1.308 121.678 120.400 -0.051 0.000 2.044 153 K HA -0.086 4.234 4.320 0.000 0.000 0.204 153 K C 0.706 177.283 176.600 -0.039 0.000 1.049 153 K CA 1.072 57.334 56.287 -0.042 0.000 0.945 153 K CB 0.252 32.728 32.500 -0.039 0.000 0.724 153 K HN 0.433 nan 8.250 nan 0.000 0.440 154 D N 0.938 121.322 120.400 -0.027 0.000 2.218 154 D HA -0.170 4.470 4.640 0.000 0.000 0.204 154 D C 1.863 178.144 176.300 -0.032 0.000 0.976 154 D CA 0.965 54.957 54.000 -0.013 0.000 0.853 154 D CB -0.095 40.708 40.800 0.005 0.000 0.939 154 D HN 0.230 nan 8.370 nan 0.000 0.481 155 Q N -0.376 119.364 119.800 -0.100 0.000 2.062 155 Q HA -0.032 4.308 4.340 0.000 0.000 0.196 155 Q C 1.903 177.638 176.000 -0.441 0.000 0.967 155 Q CA 0.560 56.209 55.803 -0.257 0.000 0.832 155 Q CB 0.028 28.544 28.738 -0.370 0.000 0.899 155 Q HN 0.216 nan 8.270 nan 0.000 0.442 156 I N 0.858 121.197 120.570 -0.386 0.000 2.567 156 I HA -0.245 3.925 4.170 0.000 0.000 0.257 156 I C 2.127 178.265 176.117 0.035 0.000 1.184 156 I CA 1.034 62.232 61.300 -0.169 0.000 1.451 156 I CB -0.442 37.500 38.000 -0.097 0.000 1.089 156 I HN 0.182 nan 8.210 nan 0.000 0.441 157 A N 0.224 123.051 122.820 0.011 0.000 1.845 157 A HA -0.195 4.125 4.320 0.000 0.000 0.215 157 A C 2.304 179.952 177.584 0.108 0.000 1.195 157 A CA 1.598 53.668 52.037 0.055 0.000 0.616 157 A CB -0.526 18.493 19.000 0.032 0.000 0.832 157 A HN 0.382 nan 8.150 nan 0.000 0.443 158 E N -1.160 119.119 120.200 0.131 0.000 2.077 158 E HA -0.213 4.137 4.350 0.000 0.000 0.193 158 E C 1.875 178.659 176.600 0.307 0.000 0.989 158 E CA 1.137 57.654 56.400 0.195 0.000 0.800 158 E CB -0.310 29.517 29.700 0.211 0.000 0.746 158 E HN 0.818 nan 8.360 nan 0.000 0.452 159 W N 1.188 122.524 121.300 0.059 0.000 2.332 159 W HA -0.136 4.524 4.660 -0.000 0.000 0.321 159 W C 2.445 178.987 176.519 0.039 0.000 1.219 159 W CA 1.963 59.342 57.345 0.057 0.000 1.277 159 W CB -1.238 28.260 29.460 0.064 0.000 1.161 159 W HN 0.075 nan 8.180 nan 0.000 0.476 160 T N -1.547 113.181 114.554 0.289 0.000 3.278 160 T HA 0.140 4.490 4.350 0.000 0.000 0.251 160 T C 0.400 175.172 174.700 0.121 0.000 1.039 160 T CA -0.413 61.790 62.100 0.171 0.000 0.935 160 T CB -0.316 68.642 68.868 0.150 0.000 1.034 160 T HN -0.069 nan 8.240 nan 0.000 0.575 161 K N 0.992 121.465 120.400 0.121 0.000 2.416 161 K HA 0.383 4.703 4.320 0.000 0.000 0.283 161 K C 1.490 178.129 176.600 0.065 0.000 1.037 161 K CA 0.947 57.285 56.287 0.086 0.000 0.995 161 K CB -0.481 32.071 32.500 0.086 0.000 0.938 161 K HN 0.361 nan 8.250 nan 0.000 0.475 162 G N 2.268 111.099 108.800 0.052 0.000 2.212 162 G HA2 -0.258 3.702 3.960 0.000 0.000 0.266 162 G HA3 -0.258 3.702 3.960 0.000 0.000 0.266 162 G C -0.065 174.860 174.900 0.042 0.000 0.978 162 G CA 0.298 45.422 45.100 0.039 0.000 0.632 162 G HN 0.520 nan 8.290 nan 0.000 0.537 163 V N 2.344 122.291 119.914 0.057 0.000 2.406 163 V HA 0.387 4.507 4.120 0.000 0.000 0.272 163 V C 0.898 177.032 176.094 0.067 0.000 1.043 163 V CA -0.456 61.884 62.300 0.066 0.000 0.915 163 V CB 1.531 33.404 31.823 0.083 0.000 0.988 163 V HN 0.422 nan 8.190 nan 0.000 0.466 164 Q N 2.774 122.609 119.800 0.058 0.000 2.308 164 Q HA 0.330 4.670 4.340 0.000 0.000 0.207 164 Q C 0.033 176.061 176.000 0.047 0.000 1.035 164 Q CA -0.515 55.312 55.803 0.040 0.000 1.008 164 Q CB 1.155 29.903 28.738 0.017 0.000 1.168 164 Q HN 0.638 nan 8.270 nan 0.000 0.565 165 K N 0.654 121.060 120.400 0.011 0.000 2.118 165 K HA 0.376 4.696 4.320 0.000 0.000 0.267 165 K C -0.516 176.031 176.600 -0.089 0.000 0.991 165 K CA -0.333 55.942 56.287 -0.020 0.000 0.916 165 K CB 0.991 33.480 32.500 -0.018 0.000 1.041 165 K HN 0.443 nan 8.250 nan 0.000 0.455 166 V N -0.189 119.600 119.914 -0.208 0.000 3.166 166 V HA 0.592 4.712 4.120 0.000 0.000 0.317 166 V C -0.791 175.160 176.094 -0.238 0.000 1.136 166 V CA -0.936 61.193 62.300 -0.286 0.000 1.035 166 V CB 1.744 33.226 31.823 -0.568 0.000 1.110 166 V HN 0.695 nan 8.190 nan 0.000 0.450 167 K N 0.982 121.264 120.400 -0.196 0.000 2.540 167 K HA 0.504 4.824 4.320 0.000 0.000 0.218 167 K C 0.481 177.005 176.600 -0.127 0.000 1.017 167 K CA 0.355 56.561 56.287 -0.135 0.000 1.029 167 K CB 0.307 32.756 32.500 -0.085 0.000 1.348 167 K HN 1.753 nan 8.250 nan 0.000 0.508 168 G N 2.884 111.601 108.800 -0.138 0.000 2.137 168 G HA2 -0.194 3.767 3.960 0.000 0.000 0.237 168 G HA3 -0.194 3.767 3.960 0.000 0.000 0.237 168 G C -0.326 174.532 174.900 -0.070 0.000 1.002 168 G CA -0.155 44.894 45.100 -0.083 0.000 0.702 168 G HN 0.563 nan 8.290 nan 0.000 0.515 169 D N 1.014 121.327 120.400 -0.145 0.000 2.348 169 D HA 0.307 4.947 4.640 0.000 0.000 0.253 169 D C 0.702 177.100 176.300 0.163 0.000 1.161 169 D CA 0.335 54.316 54.000 -0.032 0.000 0.876 169 D CB 0.753 41.486 40.800 -0.112 0.000 1.160 169 D HN 0.281 nan 8.370 nan 0.000 0.459 170 K N 2.767 123.253 120.400 0.143 0.000 2.250 170 K HA 0.314 4.634 4.320 0.000 0.000 0.280 170 K C 0.099 176.800 176.600 0.168 0.000 1.098 170 K CA -0.401 55.971 56.287 0.141 0.000 0.916 170 K CB 1.252 33.797 32.500 0.075 0.000 1.209 170 K HN 0.442 nan 8.250 nan 0.000 0.461 171 I N 2.303 122.976 120.570 0.172 0.000 2.437 171 I HA 0.139 4.309 4.170 0.000 0.000 0.298 171 I C -0.534 175.565 176.117 -0.030 0.000 0.984 171 I CA -0.617 60.727 61.300 0.073 0.000 1.214 171 I CB 1.017 39.005 38.000 -0.019 0.000 1.365 171 I HN 0.575 nan 8.210 nan 0.000 0.469 172 N N 7.247 125.887 118.700 -0.099 0.000 2.392 172 N HA 0.413 5.153 4.740 0.000 0.000 0.283 172 N C -1.639 173.764 175.510 -0.179 0.000 1.003 172 N CA -0.642 52.337 53.050 -0.117 0.000 0.892 172 N CB 1.348 39.778 38.487 -0.096 0.000 1.193 172 N HN 0.530 nan 8.380 nan 0.000 0.487 173 L N 2.638 123.776 121.223 -0.142 0.000 2.296 173 L HA 0.602 4.942 4.340 0.000 0.000 0.286 173 L C -0.108 176.722 176.870 -0.066 0.000 1.023 173 L CA -0.461 54.291 54.840 -0.146 0.000 0.812 173 L CB 1.613 43.572 42.059 -0.166 0.000 1.223 173 L HN 0.565 nan 8.230 nan 0.000 0.421 174 A N 3.966 126.738 122.820 -0.080 0.000 2.340 174 A HA 0.823 5.143 4.320 0.000 0.000 0.331 174 A C -1.333 176.286 177.584 0.058 0.000 1.140 174 A CA -0.349 51.668 52.037 -0.033 0.000 0.801 174 A CB 1.055 19.966 19.000 -0.149 0.000 1.234 174 A HN 0.718 nan 8.150 nan 0.000 0.469 175 Y N -0.979 119.226 120.300 -0.158 0.000 2.656 175 Y HA 0.658 5.208 4.550 -0.000 0.000 0.334 175 Y C -1.500 174.276 175.900 -0.207 0.000 1.179 175 Y CA -1.367 56.654 58.100 -0.131 0.000 1.050 175 Y CB 0.834 39.253 38.460 -0.069 0.000 1.308 175 Y HN 0.482 nan 8.280 nan 0.000 0.456 176 V N 2.024 121.656 119.914 -0.470 0.000 2.581 176 V HA 0.708 4.828 4.120 0.000 0.000 0.303 176 V C 0.375 176.036 176.094 -0.722 0.000 1.041 176 V CA -0.583 61.185 62.300 -0.886 0.000 0.907 176 V CB 1.502 32.489 31.823 -1.393 0.000 0.994 176 V HN 1.046 nan 8.190 nan 0.000 0.442 177 A N 5.297 127.715 122.820 -0.671 0.000 3.017 177 A HA 0.188 4.508 4.320 0.000 0.000 0.283 177 A C -0.532 177.002 177.584 -0.083 0.000 1.892 177 A CA 0.059 51.971 52.037 -0.208 0.000 1.469 177 A CB -0.692 18.225 19.000 -0.138 0.000 0.999 177 A HN 0.652 nan 8.150 nan 0.000 0.605 178 W N 1.031 122.486 121.300 0.259 0.000 2.538 178 W HA 0.284 4.944 4.660 -0.000 0.000 0.322 178 W C -0.115 176.643 176.519 0.398 0.000 1.028 178 W CA -1.353 56.195 57.345 0.338 0.000 1.228 178 W CB 0.769 30.341 29.460 0.186 0.000 1.356 178 W HN 0.781 nan 8.180 nan 0.000 0.452 179 D N 1.010 121.783 120.400 0.622 0.000 2.191 179 D HA -0.310 4.330 4.640 0.000 0.000 0.190 179 D C 2.176 178.721 176.300 0.408 0.000 1.007 179 D CA 2.890 57.139 54.000 0.415 0.000 0.865 179 D CB -0.318 40.639 40.800 0.262 0.000 0.929 179 D HN 0.250 nan 8.370 nan 0.000 0.447 180 S N 0.231 116.238 115.700 0.513 0.000 2.348 180 S HA -0.187 4.283 4.470 0.000 0.000 0.221 180 S C 1.928 176.857 174.600 0.549 0.000 1.033 180 S CA 1.003 59.517 58.200 0.522 0.000 1.010 180 S CB -0.339 63.287 63.200 0.710 0.000 0.891 180 S HN 0.041 nan 8.310 nan 0.000 0.442 181 E N 1.452 122.027 120.200 0.625 0.000 2.107 181 E HA 0.193 4.543 4.350 0.000 0.000 0.191 181 E C 1.934 178.784 176.600 0.416 0.000 0.982 181 E CA 0.685 57.431 56.400 0.576 0.000 0.809 181 E CB -0.620 29.503 29.700 0.705 0.000 0.756 181 E HN 0.645 nan 8.360 nan 0.000 0.459 182 I N 0.524 121.336 120.570 0.403 0.000 2.194 182 I HA -0.334 3.836 4.170 0.000 0.000 0.246 182 I C 2.136 178.345 176.117 0.152 0.000 1.093 182 I CA 1.408 62.842 61.300 0.223 0.000 1.355 182 I CB -0.296 37.858 38.000 0.256 0.000 1.046 182 I HN 0.078 nan 8.210 nan 0.000 0.413 183 A N 0.172 123.160 122.820 0.279 0.000 2.067 183 A HA -0.125 4.195 4.320 0.000 0.000 0.217 183 A C 2.448 180.306 177.584 0.456 0.000 1.156 183 A CA 1.528 53.762 52.037 0.329 0.000 0.683 183 A CB -0.500 18.712 19.000 0.355 0.000 0.808 183 A HN 0.522 nan 8.150 nan 0.000 0.455 184 S N -0.936 115.039 115.700 0.459 0.000 2.371 184 S HA -0.111 4.359 4.470 0.000 0.000 0.221 184 S C 1.879 176.384 174.600 -0.158 0.000 1.036 184 S CA 1.682 60.069 58.200 0.312 0.000 0.965 184 S CB -1.099 62.416 63.200 0.526 0.000 0.845 184 S HN 0.387 nan 8.310 nan 0.000 0.475 185 T N 2.660 117.147 114.554 -0.111 0.000 2.746 185 T HA 0.002 4.352 4.350 0.000 0.000 0.267 185 T C 1.723 176.253 174.700 -0.284 0.000 1.039 185 T CA 1.700 63.642 62.100 -0.263 0.000 1.142 185 T CB -0.684 67.997 68.868 -0.312 0.000 0.866 185 T HN 0.418 nan 8.240 nan 0.000 0.444 186 N N 0.404 118.977 118.700 -0.213 0.000 2.396 186 N HA 0.001 4.741 4.740 0.000 0.000 0.180 186 N C 1.692 177.121 175.510 -0.135 0.000 1.028 186 N CA 0.262 53.213 53.050 -0.165 0.000 0.893 186 N CB -0.331 38.092 38.487 -0.107 0.000 0.967 186 N HN 0.145 nan 8.380 nan 0.000 0.440 187 V N 0.373 120.186 119.914 -0.169 0.000 2.302 187 V HA -0.074 4.046 4.120 0.000 0.000 0.243 187 V C 1.940 177.914 176.094 -0.199 0.000 1.036 187 V CA 0.954 63.146 62.300 -0.180 0.000 1.020 187 V CB -0.255 31.397 31.823 -0.286 0.000 0.657 187 V HN 0.192 nan 8.190 nan 0.000 0.453 188 I N 0.923 121.240 120.570 -0.422 0.000 2.208 188 I HA -0.174 3.996 4.170 0.000 0.000 0.245 188 I C 2.581 178.522 176.117 -0.293 0.000 1.097 188 I CA 1.923 62.926 61.300 -0.496 0.000 1.363 188 I CB -1.780 35.712 38.000 -0.846 0.000 1.051 188 I HN 0.440 nan 8.210 nan 0.000 0.413 189 G N 0.554 109.202 108.800 -0.254 0.000 2.459 189 G HA2 -0.293 3.667 3.960 0.000 0.000 0.217 189 G HA3 -0.293 3.667 3.960 0.000 0.000 0.217 189 G C 1.826 176.663 174.900 -0.105 0.000 1.183 189 G CA 0.593 45.586 45.100 -0.180 0.000 0.776 189 G HN 0.212 nan 8.290 nan 0.000 0.552 190 K N 0.296 120.651 120.400 -0.075 0.000 2.097 190 K HA 0.013 4.333 4.320 0.000 0.000 0.205 190 K C 2.652 179.254 176.600 0.004 0.000 1.050 190 K CA 0.823 57.096 56.287 -0.023 0.000 0.938 190 K CB -0.553 31.943 32.500 -0.007 0.000 0.718 190 K HN 0.230 nan 8.250 nan 0.000 0.442 191 V N 1.565 121.478 119.914 -0.001 0.000 2.594 191 V HA -0.215 3.905 4.120 0.000 0.000 0.253 191 V C 2.291 178.410 176.094 0.042 0.000 1.069 191 V CA 1.248 63.577 62.300 0.048 0.000 1.082 191 V CB -0.254 31.646 31.823 0.127 0.000 0.680 191 V HN 0.227 nan 8.190 nan 0.000 0.469 192 L N -0.794 120.417 121.223 -0.020 0.000 2.127 192 L HA -0.050 4.290 4.340 0.000 0.000 0.203 192 L C 2.455 179.434 176.870 0.182 0.000 1.080 192 L CA 1.166 56.003 54.840 -0.005 0.000 0.768 192 L CB -0.396 41.495 42.059 -0.280 0.000 0.924 192 L HN 0.266 nan 8.230 nan 0.000 0.444 193 E N 0.133 120.388 120.200 0.092 0.000 2.209 193 E HA -0.251 4.099 4.350 0.000 0.000 0.196 193 E C 1.495 178.150 176.600 0.092 0.000 0.993 193 E CA 1.093 57.554 56.400 0.101 0.000 0.819 193 E CB 0.183 29.908 29.700 0.041 0.000 0.745 193 E HN 0.381 nan 8.360 nan 0.000 0.477 194 D N 0.053 120.504 120.400 0.086 0.000 2.123 194 D HA -0.104 4.536 4.640 0.000 0.000 0.200 194 D C 1.595 177.942 176.300 0.079 0.000 0.976 194 D CA 0.728 54.770 54.000 0.069 0.000 0.831 194 D CB -0.032 40.805 40.800 0.062 0.000 0.974 194 D HN 0.252 nan 8.370 nan 0.000 0.469 195 L N -0.413 120.893 121.223 0.138 0.000 2.700 195 L HA 0.079 4.419 4.340 0.000 0.000 0.240 195 L C 1.719 178.580 176.870 -0.014 0.000 1.162 195 L CA 0.611 55.525 54.840 0.123 0.000 0.874 195 L CB -0.392 41.831 42.059 0.274 0.000 1.001 195 L HN 0.182 nan 8.230 nan 0.000 0.447 196 G N -1.909 106.885 108.800 -0.010 0.000 2.424 196 G HA2 -0.278 3.682 3.960 0.000 0.000 0.207 196 G HA3 -0.278 3.682 3.960 0.000 0.000 0.207 196 G C 0.146 174.999 174.900 -0.079 0.000 1.061 196 G CA -0.518 44.519 45.100 -0.106 0.000 0.657 196 G HN 0.202 nan 8.290 nan 0.000 0.508 197 Y N 2.518 122.818 120.300 -0.000 0.000 2.969 197 Y HA 0.268 4.818 4.550 -0.000 0.000 0.339 197 Y C 1.098 176.994 175.900 -0.006 0.000 1.272 197 Y CA 1.063 59.163 58.100 -0.000 0.000 1.577 197 Y CB 0.422 38.882 38.460 0.001 0.000 1.234 197 Y HN 0.236 nan 8.280 nan 0.000 0.590 198 E N 3.131 123.413 120.200 0.136 0.000 2.115 198 E HA 0.365 4.715 4.350 0.000 0.000 0.282 198 E C -1.440 175.203 176.600 0.071 0.000 0.987 198 E CA -0.465 55.981 56.400 0.076 0.000 0.797 198 E CB 0.907 30.632 29.700 0.041 0.000 1.086 198 E HN 0.379 nan 8.360 nan 0.000 0.397 199 V N 4.256 124.195 119.914 0.041 0.000 2.417 199 V HA 0.308 4.428 4.120 0.000 0.000 0.291 199 V C 0.179 176.269 176.094 -0.006 0.000 1.024 199 V CA -0.616 61.690 62.300 0.009 0.000 0.861 199 V CB 1.670 33.483 31.823 -0.016 0.000 0.985 199 V HN 0.764 nan 8.190 nan 0.000 0.436 200 T N 3.108 117.655 114.554 -0.012 0.000 2.885 200 T HA 0.753 5.103 4.350 0.000 0.000 0.285 200 T C -0.488 174.202 174.700 -0.017 0.000 1.019 200 T CA -0.738 61.355 62.100 -0.011 0.000 1.010 200 T CB 1.547 70.412 68.868 -0.006 0.000 1.022 200 T HN 0.306 nan 8.240 nan 0.000 0.466 201 L N 1.869 123.092 121.223 0.000 0.000 2.395 201 L HA 0.461 4.801 4.340 0.000 0.000 0.269 201 L C 0.181 177.078 176.870 0.045 0.000 1.133 201 L CA -0.480 54.382 54.840 0.036 0.000 0.812 201 L CB 1.223 43.330 42.059 0.080 0.000 1.125 201 L HN 0.856 nan 8.230 nan 0.000 0.452 202 T N 2.468 117.066 114.554 0.073 0.000 3.064 202 T HA 0.167 4.517 4.350 0.000 0.000 0.367 202 T C -0.403 174.287 174.700 -0.016 0.000 1.202 202 T CA -0.405 61.702 62.100 0.011 0.000 1.133 202 T CB 0.747 69.591 68.868 -0.039 0.000 1.074 202 T HN 0.465 nan 8.240 nan 0.000 0.519 203 Q N 3.882 123.636 119.800 -0.076 0.000 2.390 203 Q HA 0.561 4.901 4.340 0.000 0.000 0.249 203 Q C -0.255 175.561 176.000 -0.307 0.000 0.996 203 Q CA -0.418 55.186 55.803 -0.331 0.000 0.899 203 Q CB 0.536 29.131 28.738 -0.238 0.000 1.216 203 Q HN 0.656 nan 8.270 nan 0.000 0.465 204 V N 0.376 120.063 119.914 -0.379 0.000 3.119 204 V HA 0.629 4.749 4.120 0.000 0.000 0.309 204 V C -0.671 175.222 176.094 -0.335 0.000 1.304 204 V CA -1.085 61.045 62.300 -0.283 0.000 1.057 204 V CB 1.772 33.471 31.823 -0.207 0.000 1.150 204 V HN 0.681 nan 8.190 nan 0.000 0.474 205 E N 0.391 120.444 120.200 -0.246 0.000 2.232 205 E HA 0.696 5.046 4.350 0.000 0.000 0.265 205 E C -0.309 176.170 176.600 -0.203 0.000 1.001 205 E CA -0.670 55.592 56.400 -0.230 0.000 0.870 205 E CB 1.686 31.306 29.700 -0.132 0.000 1.175 205 E HN 1.072 nan 8.360 nan 0.000 0.407 206 A N 1.727 124.464 122.820 -0.139 0.000 2.752 206 A HA 0.414 4.734 4.320 0.000 0.000 0.292 206 A C 0.889 178.343 177.584 -0.216 0.000 1.597 206 A CA 0.993 53.026 52.037 -0.008 0.000 1.241 206 A CB -1.382 17.837 19.000 0.365 0.000 1.061 206 A HN 0.787 nan 8.150 nan 0.000 0.576 207 G N 2.672 111.224 108.800 -0.413 0.000 3.826 207 G HA2 -0.124 3.836 3.960 0.000 0.000 0.194 207 G HA3 -0.124 3.836 3.960 0.000 0.000 0.194 207 G C -1.116 173.681 174.900 -0.171 0.000 2.087 207 G CA 0.281 45.041 45.100 -0.566 0.000 1.230 207 G HN 0.405 nan 8.290 nan 0.000 0.393 208 P HA -0.140 nan 4.420 nan 0.000 0.216 208 P C 2.099 179.326 177.300 -0.123 0.000 1.154 208 P CA 2.045 65.094 63.100 -0.086 0.000 0.865 208 P CB -0.120 31.523 31.700 -0.096 0.000 0.789 209 M N -2.089 117.408 119.600 -0.173 0.000 2.106 209 M HA -0.187 4.293 4.480 0.000 0.000 0.259 209 M C 1.657 177.784 176.300 -0.289 0.000 1.068 209 M CA 2.026 57.182 55.300 -0.240 0.000 1.100 209 M CB -1.165 31.271 32.600 -0.274 0.000 1.351 209 M HN -0.013 nan 8.290 nan 0.000 0.404 210 W N 0.478 121.600 121.300 -0.297 0.000 2.436 210 W HA -0.067 4.593 4.660 -0.000 0.000 0.284 210 W C 2.305 178.605 176.519 -0.365 0.000 1.225 210 W CA 1.774 58.956 57.345 -0.273 0.000 1.271 210 W CB -0.719 28.654 29.460 -0.146 0.000 1.114 210 W HN 0.233 nan 8.180 nan 0.000 0.559 211 T N -0.164 114.362 114.554 -0.046 0.000 2.777 211 T HA -0.145 4.205 4.350 0.000 0.000 0.266 211 T C 2.013 176.596 174.700 -0.196 0.000 1.040 211 T CA 1.602 63.614 62.100 -0.148 0.000 1.141 211 T CB -0.810 68.072 68.868 0.023 0.000 0.868 211 T HN 0.143 nan 8.240 nan 0.000 0.444 212 A N 1.493 124.214 122.820 -0.164 0.000 1.978 212 A HA -0.045 4.275 4.320 0.000 0.000 0.220 212 A C 2.272 179.742 177.584 -0.191 0.000 1.170 212 A CA 1.732 53.674 52.037 -0.159 0.000 0.636 212 A CB -0.630 18.278 19.000 -0.154 0.000 0.810 212 A HN 0.700 nan 8.150 nan 0.000 0.448 213 I N -3.713 116.704 120.570 -0.255 0.000 3.081 213 I HA 0.376 4.546 4.170 0.000 0.000 0.274 213 I C 2.205 178.190 176.117 -0.220 0.000 1.178 213 I CA 1.049 62.193 61.300 -0.260 0.000 1.460 213 I CB -0.535 37.255 38.000 -0.351 0.000 1.137 213 I HN 0.061 nan 8.210 nan 0.000 0.443 214 A N 1.628 124.258 122.820 -0.317 0.000 1.908 214 A HA -0.143 4.177 4.320 0.000 0.000 0.218 214 A C 2.336 179.815 177.584 -0.176 0.000 1.181 214 A CA 2.803 54.650 52.037 -0.317 0.000 0.627 214 A CB -1.590 16.803 19.000 -1.011 0.000 0.818 214 A HN 0.666 nan 8.150 nan 0.000 0.445 215 T N -3.641 110.805 114.554 -0.180 0.000 2.634 215 T HA 0.381 4.731 4.350 0.000 0.000 0.243 215 T C 1.442 176.105 174.700 -0.061 0.000 1.121 215 T CA 1.580 63.631 62.100 -0.083 0.000 1.315 215 T CB -0.634 68.194 68.868 -0.068 0.000 0.944 215 T HN 1.303 nan 8.240 nan 0.000 0.402 216 G N -0.628 108.127 108.800 -0.075 0.000 4.611 216 G HA2 0.077 4.037 3.960 0.000 0.000 0.220 216 G HA3 0.077 4.037 3.960 0.000 0.000 0.220 216 G C 1.054 175.915 174.900 -0.064 0.000 0.717 216 G CA 0.548 45.613 45.100 -0.058 0.000 0.953 216 G HN 0.474 nan 8.290 nan 0.000 0.728 217 S N 0.151 115.805 115.700 -0.077 0.000 2.419 217 S HA 0.392 4.862 4.470 0.000 0.000 0.233 217 S C 1.365 175.915 174.600 -0.083 0.000 1.016 217 S CA 1.354 59.513 58.200 -0.070 0.000 0.974 217 S CB 0.214 63.371 63.200 -0.073 0.000 0.786 217 S HN 1.308 nan 8.310 nan 0.000 0.492 218 A N 0.661 123.411 122.820 -0.117 0.000 2.443 218 A HA 0.700 5.020 4.320 0.000 0.000 0.278 218 A C -0.244 177.227 177.584 -0.188 0.000 1.252 218 A CA -0.587 51.365 52.037 -0.141 0.000 0.816 218 A CB 0.617 19.521 19.000 -0.159 0.000 1.369 218 A HN 0.037 nan 8.150 nan 0.000 0.446 219 D N -1.331 118.910 120.400 -0.266 0.000 2.597 219 D HA 0.495 5.135 4.640 0.000 0.000 0.261 219 D C 0.391 176.322 176.300 -0.615 0.000 1.023 219 D CA 1.433 55.157 54.000 -0.460 0.000 0.927 219 D CB 0.694 41.174 40.800 -0.534 0.000 1.168 219 D HN 0.818 nan 8.370 nan 0.000 0.491 220 A N -0.573 121.959 122.820 -0.481 0.000 2.594 220 A HA 0.752 5.072 4.320 0.000 0.000 0.291 220 A C -1.257 176.154 177.584 -0.289 0.000 1.105 220 A CA -0.522 51.265 52.037 -0.416 0.000 0.694 220 A CB 1.961 20.677 19.000 -0.472 0.000 1.291 220 A HN -0.071 nan 8.150 nan 0.000 0.410 221 S N -0.244 115.309 115.700 -0.245 0.000 2.535 221 S HA 0.544 5.014 4.470 0.000 0.000 0.272 221 S C -1.362 173.176 174.600 -0.103 0.000 1.149 221 S CA -0.496 57.595 58.200 -0.181 0.000 0.888 221 S CB 1.045 64.095 63.200 -0.249 0.000 1.110 221 S HN 0.807 nan 8.310 nan 0.000 0.463 222 L N 3.633 124.847 121.223 -0.016 0.000 3.062 222 L HA 0.452 4.792 4.340 0.000 0.000 0.255 222 L C 1.061 178.066 176.870 0.226 0.000 1.274 222 L CA 0.197 55.097 54.840 0.101 0.000 1.047 222 L CB -0.575 41.549 42.059 0.109 0.000 1.402 222 L HN 0.622 nan 8.230 nan 0.000 0.550 223 S N -0.039 115.788 115.700 0.210 0.000 2.539 223 S HA 0.292 4.762 4.470 0.000 0.000 0.221 223 S C 1.170 176.084 174.600 0.523 0.000 0.987 223 S CA -0.128 58.330 58.200 0.430 0.000 0.929 223 S CB 0.727 64.147 63.200 0.367 0.000 0.832 223 S HN 0.386 nan 8.310 nan 0.000 0.492 224 A N 1.686 124.679 122.820 0.289 0.000 2.489 224 A HA 0.267 4.587 4.320 0.000 0.000 0.289 224 A C -0.839 177.056 177.584 0.519 0.000 1.216 224 A CA -0.074 52.192 52.037 0.382 0.000 0.883 224 A CB -0.474 18.655 19.000 0.215 0.000 1.110 224 A HN 0.497 nan 8.150 nan 0.000 0.523 225 W N 3.550 125.181 121.300 0.551 0.000 2.308 225 W HA 0.551 5.211 4.660 0.000 0.000 0.311 225 W C -0.427 176.198 176.519 0.176 0.000 1.088 225 W CA -0.189 57.298 57.345 0.236 0.000 1.309 225 W CB 0.864 30.312 29.460 -0.020 0.000 1.229 225 W HN 0.324 nan 8.180 nan 0.000 0.427 226 L N 5.435 126.694 121.223 0.059 0.000 2.341 226 L HA 0.448 4.788 4.340 0.000 0.000 0.254 226 L C -1.648 175.158 176.870 -0.107 0.000 1.040 226 L CA -2.570 52.243 54.840 -0.045 0.000 0.837 226 L CB 1.701 43.661 42.059 -0.166 0.000 1.425 226 L HN 0.091 nan 8.230 nan 0.000 0.414 227 P HA 0.083 nan 4.420 nan 0.000 0.230 227 P C 0.985 178.291 177.300 0.010 0.000 1.168 227 P CA 0.855 63.961 63.100 0.010 0.000 0.793 227 P CB 0.675 32.392 31.700 0.028 0.000 0.851 228 N N -0.988 117.713 118.700 0.001 0.000 2.109 228 N HA -0.117 4.623 4.740 0.000 0.000 0.188 228 N C 1.806 177.282 175.510 -0.058 0.000 1.034 228 N CA 1.455 54.492 53.050 -0.022 0.000 0.846 228 N CB -0.251 38.232 38.487 -0.008 0.000 1.010 228 N HN -0.035 nan 8.380 nan 0.000 0.425 229 T N -1.498 113.017 114.554 -0.065 0.000 3.007 229 T HA -0.070 4.280 4.350 0.000 0.000 0.270 229 T C 0.360 174.841 174.700 -0.365 0.000 1.107 229 T CA 1.197 63.174 62.100 -0.204 0.000 1.118 229 T CB -0.224 68.505 68.868 -0.231 0.000 0.889 229 T HN 0.360 nan 8.240 nan 0.000 0.506 230 H N -0.485 118.590 119.070 0.008 0.000 2.567 230 H HA 0.404 4.960 4.556 -0.000 0.000 0.267 230 H C 1.674 176.878 175.328 -0.207 0.000 1.148 230 H CA -0.436 55.566 56.048 -0.077 0.000 1.031 230 H CB 0.480 30.302 29.762 0.100 0.000 1.691 230 H HN 0.119 nan 8.280 nan 0.000 0.588 231 K N 1.512 121.861 120.400 -0.084 0.000 2.097 231 K HA -0.295 4.025 4.320 0.000 0.000 0.214 231 K C 2.005 178.499 176.600 -0.176 0.000 1.052 231 K CA 1.744 57.968 56.287 -0.105 0.000 0.932 231 K CB -0.150 32.290 32.500 -0.101 0.000 0.716 231 K HN 0.402 nan 8.250 nan 0.000 0.455 232 A N 0.392 123.048 122.820 -0.274 0.000 1.845 232 A HA -0.176 4.144 4.320 0.000 0.000 0.215 232 A C 2.028 179.385 177.584 -0.378 0.000 1.195 232 A CA 1.679 53.504 52.037 -0.353 0.000 0.616 232 A CB -0.969 17.731 19.000 -0.500 0.000 0.832 232 A HN 0.439 nan 8.150 nan 0.000 0.443 233 Y N -0.158 119.899 120.300 -0.403 0.000 2.293 233 Y HA 0.032 4.582 4.550 -0.000 0.000 0.291 233 Y C 2.877 178.201 175.900 -0.960 0.000 1.137 233 Y CA 0.297 57.949 58.100 -0.745 0.000 1.202 233 Y CB -0.934 36.832 38.460 -1.157 0.000 0.990 233 Y HN 0.323 nan 8.280 nan 0.000 0.537 234 A N -0.165 122.244 122.820 -0.686 0.000 1.968 234 A HA 0.029 4.349 4.320 0.000 0.000 0.217 234 A C 2.409 179.979 177.584 -0.024 0.000 1.169 234 A CA 1.463 53.275 52.037 -0.374 0.000 0.638 234 A CB -0.958 17.995 19.000 -0.079 0.000 0.812 234 A HN 0.350 nan 8.150 nan 0.000 0.446 235 A N -0.316 122.443 122.820 -0.101 0.000 2.016 235 A HA -0.023 4.297 4.320 0.000 0.000 0.217 235 A C 2.043 179.571 177.584 -0.092 0.000 1.162 235 A CA 1.574 53.579 52.037 -0.054 0.000 0.662 235 A CB -0.344 18.609 19.000 -0.078 0.000 0.812 235 A HN 0.522 nan 8.150 nan 0.000 0.450 236 K N -1.251 119.016 120.400 -0.223 0.000 2.057 236 K HA -0.146 4.174 4.320 0.000 0.000 0.207 236 K C -0.289 176.073 176.600 -0.397 0.000 1.049 236 K CA 1.307 57.356 56.287 -0.398 0.000 0.931 236 K CB -0.177 31.935 32.500 -0.647 0.000 0.714 236 K HN 0.538 nan 8.250 nan 0.000 0.440 237 Y N 0.815 121.184 120.300 0.115 0.000 2.602 237 Y HA 0.262 4.812 4.550 -0.000 0.000 0.373 237 Y C 0.873 176.948 175.900 0.292 0.000 0.960 237 Y CA -0.723 57.507 58.100 0.216 0.000 1.281 237 Y CB 0.525 39.168 38.460 0.305 0.000 1.308 237 Y HN -0.052 nan 8.280 nan 0.000 0.595 238 K N 1.176 121.730 120.400 0.256 0.000 2.049 238 K HA -0.193 4.127 4.320 0.000 0.000 0.219 238 K C 1.343 178.020 176.600 0.128 0.000 1.056 238 K CA 1.878 58.274 56.287 0.182 0.000 0.946 238 K CB -0.361 32.194 32.500 0.090 0.000 0.723 238 K HN 0.670 nan 8.250 nan 0.000 0.453 239 G N -0.111 108.760 108.800 0.118 0.000 4.912 239 G HA2 0.202 4.162 3.960 0.000 0.000 0.307 239 G HA3 0.202 4.162 3.960 0.000 0.000 0.307 239 G C -0.351 174.599 174.900 0.085 0.000 1.381 239 G CA -0.362 44.764 45.100 0.043 0.000 1.057 239 G HN 0.078 nan 8.290 nan 0.000 0.593 240 K N 0.329 120.837 120.400 0.180 0.000 2.706 240 K HA 0.299 4.619 4.320 0.000 0.000 0.203 240 K C -0.916 175.859 176.600 0.290 0.000 1.102 240 K CA -0.499 55.917 56.287 0.215 0.000 1.058 240 K CB 0.491 33.144 32.500 0.255 0.000 0.779 240 K HN 0.573 nan 8.250 nan 0.000 0.483 241 Y N -3.422 116.950 120.300 0.121 0.000 2.624 241 Y HA 0.573 5.123 4.550 0.000 0.000 0.334 241 Y C -1.628 174.326 175.900 0.090 0.000 1.155 241 Y CA -1.513 56.640 58.100 0.089 0.000 1.046 241 Y CB 1.167 39.701 38.460 0.123 0.000 1.316 241 Y HN -0.236 nan 8.280 nan 0.000 0.457 242 D N 2.137 122.627 120.400 0.150 0.000 2.373 242 D HA 0.143 4.783 4.640 0.000 0.000 0.227 242 D C -1.213 175.170 176.300 0.138 0.000 1.091 242 D CA 0.021 54.064 54.000 0.071 0.000 0.840 242 D CB 1.423 42.276 40.800 0.088 0.000 1.060 242 D HN 0.646 nan 8.370 nan 0.000 0.502 243 D N 3.719 124.169 120.400 0.085 0.000 2.557 243 D HA 0.035 4.675 4.640 0.000 0.000 0.236 243 D C 1.074 177.383 176.300 0.015 0.000 1.154 243 D CA -0.306 53.779 54.000 0.140 0.000 0.985 243 D CB 0.430 41.375 40.800 0.241 0.000 1.010 243 D HN 0.316 nan 8.370 nan 0.000 0.516 244 I N -0.509 120.065 120.570 0.008 0.000 3.860 244 I HA 0.356 4.526 4.170 0.000 0.000 0.319 244 I C 0.381 176.463 176.117 -0.058 0.000 1.279 244 I CA 0.066 61.355 61.300 -0.020 0.000 1.220 244 I CB 0.102 38.109 38.000 0.012 0.000 1.027 244 I HN 0.113 nan 8.210 nan 0.000 0.428 245 G N 0.824 109.571 108.800 -0.088 0.000 2.731 245 G HA2 0.512 4.472 3.960 0.000 0.000 0.298 245 G HA3 0.512 4.472 3.960 0.000 0.000 0.298 245 G C -1.362 173.429 174.900 -0.181 0.000 1.424 245 G CA -0.253 44.779 45.100 -0.113 0.000 1.029 245 G HN 0.046 nan 8.290 nan 0.000 0.518 246 T N 1.752 116.191 114.554 -0.191 0.000 2.770 246 T HA 0.370 4.720 4.350 0.000 0.000 0.297 246 T C 1.227 175.824 174.700 -0.171 0.000 0.997 246 T CA -0.341 61.657 62.100 -0.170 0.000 0.949 246 T CB 1.494 70.275 68.868 -0.144 0.000 0.941 246 T HN 0.388 nan 8.240 nan 0.000 0.457 247 S N 3.300 118.889 115.700 -0.185 0.000 2.362 247 S HA 0.214 4.684 4.470 0.000 0.000 0.221 247 S C 0.595 175.109 174.600 -0.144 0.000 1.032 247 S CA 0.478 58.477 58.200 -0.335 0.000 0.973 247 S CB 0.071 63.051 63.200 -0.368 0.000 0.849 247 S HN 0.690 nan 8.310 nan 0.000 0.465 248 M N 1.462 121.007 119.600 -0.092 0.000 2.421 248 M HA 0.296 4.776 4.480 0.000 0.000 0.287 248 M C -1.401 174.846 176.300 -0.087 0.000 1.183 248 M CA -0.389 54.863 55.300 -0.080 0.000 0.916 248 M CB 2.121 34.660 32.600 -0.100 0.000 1.701 248 M HN 0.217 nan 8.290 nan 0.000 0.470 249 T N -0.004 114.509 114.554 -0.067 0.000 2.952 249 T HA 0.738 5.088 4.350 0.000 0.000 0.286 249 T C 0.704 175.364 174.700 -0.067 0.000 1.024 249 T CA 0.050 62.116 62.100 -0.056 0.000 1.029 249 T CB 1.482 70.331 68.868 -0.033 0.000 1.094 249 T HN 1.263 nan 8.240 nan 0.000 0.515 250 G N 0.612 109.378 108.800 -0.057 0.000 2.386 250 G HA2 -0.066 3.894 3.960 0.000 0.000 0.295 250 G HA3 -0.066 3.894 3.960 0.000 0.000 0.295 250 G C 0.013 174.874 174.900 -0.064 0.000 0.979 250 G CA 0.016 45.082 45.100 -0.056 0.000 1.193 250 G HN 1.792 nan 8.290 nan 0.000 0.508 251 V N -2.326 117.549 119.914 -0.065 0.000 2.407 251 V HA 0.796 4.916 4.120 0.000 0.000 0.278 251 V C 0.344 176.474 176.094 0.061 0.000 1.037 251 V CA -1.566 60.722 62.300 -0.020 0.000 0.900 251 V CB 1.793 33.521 31.823 -0.158 0.000 0.983 251 V HN 0.251 nan 8.190 nan 0.000 0.459 252 K N 5.518 125.952 120.400 0.058 0.000 2.139 252 K HA 0.834 5.154 4.320 0.000 0.000 0.243 252 K C -0.484 176.190 176.600 0.124 0.000 0.983 252 K CA -0.534 55.709 56.287 -0.072 0.000 0.890 252 K CB 1.987 34.233 32.500 -0.424 0.000 1.090 252 K HN 1.063 nan 8.250 nan 0.000 0.445 253 M N -2.173 117.413 119.600 -0.023 0.000 2.605 253 M HA 0.606 5.086 4.480 0.000 0.000 0.281 253 M C -0.371 175.869 176.300 -0.099 0.000 1.166 253 M CA -0.770 54.624 55.300 0.158 0.000 0.875 253 M CB 2.079 34.767 32.600 0.148 0.000 1.732 253 M HN 0.703 nan 8.290 nan 0.000 0.504 254 G N 1.192 109.932 108.800 -0.100 0.000 2.403 254 G HA2 0.285 4.245 3.960 0.000 0.000 0.223 254 G HA3 0.285 4.245 3.960 0.000 0.000 0.223 254 G C -2.130 172.589 174.900 -0.301 0.000 1.287 254 G CA -1.163 43.461 45.100 -0.794 0.000 0.982 254 G HN 0.859 nan 8.290 nan 0.000 0.471 255 L N 1.012 122.053 121.223 -0.304 0.000 2.281 255 L HA 0.605 4.945 4.340 0.000 0.000 0.285 255 L C -0.196 176.563 176.870 -0.185 0.000 1.074 255 L CA -0.816 53.924 54.840 -0.168 0.000 0.817 255 L CB 1.296 43.274 42.059 -0.136 0.000 1.168 255 L HN 0.295 nan 8.230 nan 0.000 0.434 256 V N 4.407 124.162 119.914 -0.266 0.000 2.448 256 V HA 0.474 4.594 4.120 0.000 0.000 0.295 256 V C 0.015 175.921 176.094 -0.312 0.000 1.025 256 V CA -0.731 61.345 62.300 -0.374 0.000 0.859 256 V CB 2.061 33.539 31.823 -0.575 0.000 0.988 256 V HN 0.539 nan 8.190 nan 0.000 0.431 257 V N 3.424 123.175 119.914 -0.272 0.000 2.715 257 V HA 0.769 4.889 4.120 0.000 0.000 0.310 257 V C -2.568 173.344 176.094 -0.303 0.000 1.054 257 V CA -2.814 59.323 62.300 -0.271 0.000 0.928 257 V CB 1.932 33.618 31.823 -0.228 0.000 1.007 257 V HN 0.664 nan 8.190 nan 0.000 0.437 258 P HA 0.073 nan 4.420 nan 0.000 0.265 258 P C 0.311 177.349 177.300 -0.436 0.000 1.193 258 P CA 0.383 63.216 63.100 -0.445 0.000 0.765 258 P CB 0.892 31.974 31.700 -1.030 0.000 0.823 259 Q N 2.660 122.355 119.800 -0.175 0.000 2.152 259 Q HA -0.228 4.112 4.340 0.000 0.000 0.206 259 Q C 1.780 177.722 176.000 -0.096 0.000 0.985 259 Q CA 1.957 57.712 55.803 -0.080 0.000 0.863 259 Q CB -0.717 28.049 28.738 0.046 0.000 0.904 259 Q HN 0.624 nan 8.270 nan 0.000 0.422 260 Y N -1.906 118.344 120.300 -0.083 0.000 2.651 260 Y HA 0.000 4.550 4.550 0.000 0.000 0.296 260 Y C 0.671 176.512 175.900 -0.100 0.000 1.150 260 Y CA 0.369 58.401 58.100 -0.113 0.000 1.348 260 Y CB -0.433 37.903 38.460 -0.207 0.000 0.983 260 Y HN -0.014 nan 8.280 nan 0.000 0.555 261 M N 3.184 122.614 119.600 -0.283 0.000 3.709 261 M HA 0.095 4.575 4.480 0.000 0.000 0.202 261 M C 0.306 176.558 176.300 -0.080 0.000 1.360 261 M CA 0.111 55.319 55.300 -0.153 0.000 1.600 261 M CB -0.072 32.373 32.600 -0.260 0.000 1.061 261 M HN 0.251 nan 8.290 nan 0.000 0.575 262 K N -0.795 119.592 120.400 -0.022 0.000 2.978 262 K HA 0.043 4.363 4.320 0.000 0.000 0.261 262 K C -0.277 176.318 176.600 -0.008 0.000 1.181 262 K CA 0.382 56.662 56.287 -0.011 0.000 1.164 262 K CB -0.570 31.937 32.500 0.012 0.000 1.331 262 K HN 0.473 nan 8.250 nan 0.000 0.266 263 N N -0.500 118.189 118.700 -0.019 0.000 1.893 263 N HA 0.017 4.757 4.740 0.000 0.000 0.232 263 N C -1.382 174.116 175.510 -0.019 0.000 1.392 263 N CA -0.219 52.824 53.050 -0.011 0.000 0.801 263 N CB 1.431 39.917 38.487 -0.001 0.000 1.084 263 N HN 0.013 nan 8.380 nan 0.000 0.479 264 V N 2.255 122.146 119.914 -0.038 0.000 2.275 264 V HA 0.360 4.480 4.120 0.000 0.000 0.272 264 V C -0.208 175.850 176.094 -0.060 0.000 1.028 264 V CA -0.428 61.842 62.300 -0.050 0.000 0.810 264 V CB 1.029 32.814 31.823 -0.064 0.000 1.043 264 V HN 0.204 nan 8.190 nan 0.000 0.453 265 N N 1.410 120.081 118.700 -0.049 0.000 2.463 265 N HA 0.088 4.828 4.740 0.000 0.000 0.183 265 N C 0.778 176.253 175.510 -0.057 0.000 1.064 265 N CA 0.317 53.341 53.050 -0.043 0.000 0.879 265 N CB 0.716 39.189 38.487 -0.024 0.000 1.148 265 N HN 0.551 nan 8.380 nan 0.000 0.451 266 S N -0.325 115.331 115.700 -0.073 0.000 2.578 266 S HA 0.464 4.934 4.470 0.000 0.000 0.301 266 S C 1.350 175.832 174.600 -0.196 0.000 1.091 266 S CA -0.655 57.477 58.200 -0.114 0.000 1.032 266 S CB 0.715 63.872 63.200 -0.072 0.000 1.064 266 S HN 0.044 nan 8.310 nan 0.000 0.508 267 I N 2.577 122.937 120.570 -0.350 0.000 2.315 267 I HA -0.213 3.957 4.170 0.000 0.000 0.251 267 I C 2.198 178.080 176.117 -0.392 0.000 1.125 267 I CA 1.451 62.451 61.300 -0.499 0.000 1.392 267 I CB -0.343 37.090 38.000 -0.945 0.000 1.065 267 I HN 0.753 nan 8.210 nan 0.000 0.424 268 E N 0.819 120.848 120.200 -0.286 0.000 2.118 268 E HA -0.233 4.117 4.350 0.000 0.000 0.195 268 E C 1.341 177.925 176.600 -0.028 0.000 0.992 268 E CA 1.273 57.633 56.400 -0.066 0.000 0.804 268 E CB -0.085 29.638 29.700 0.039 0.000 0.741 268 E HN 0.452 nan 8.360 nan 0.000 0.458 269 D N 0.148 120.519 120.400 -0.048 0.000 2.392 269 D HA -0.087 4.553 4.640 0.000 0.000 0.228 269 D C 1.369 177.684 176.300 0.025 0.000 1.003 269 D CA 0.362 54.359 54.000 -0.006 0.000 0.917 269 D CB 0.167 40.955 40.800 -0.019 0.000 0.890 269 D HN 0.131 nan 8.370 nan 0.000 0.532 270 L N 0.851 122.072 121.223 -0.002 0.000 2.072 270 L HA -0.105 4.235 4.340 0.000 0.000 0.205 270 L C 1.518 178.660 176.870 0.454 0.000 1.079 270 L CA 1.304 56.195 54.840 0.085 0.000 0.752 270 L CB -0.143 41.688 42.059 -0.380 0.000 0.906 270 L HN -0.010 nan 8.230 nan 0.000 0.436 271 K N -0.128 120.488 120.400 0.360 0.000 2.765 271 K HA 0.256 4.576 4.320 0.000 0.000 0.246 271 K C -0.367 176.328 176.600 0.159 0.000 1.254 271 K CA -0.144 56.333 56.287 0.317 0.000 1.219 271 K CB 0.273 32.964 32.500 0.318 0.000 1.747 271 K HN -0.067 nan 8.250 nan 0.000 0.372 272 K N 0.000 120.479 120.400 0.132 0.000 2.780 272 K HA 0.000 4.320 4.320 0.000 0.000 0.191 272 K CA 0.000 56.333 56.287 0.076 0.000 0.838 272 K CB 0.000 32.535 32.500 0.058 0.000 1.064 272 K HN 0.000 nan 8.250 nan 0.000 0.543