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 1fw3_1_B DATA FIRST_RESID 13 DATA SEQUENCE AVRGSIIANM LXXXXXXXTL YPYDTNYLIY TQTSDLNKEA IASYDWAENA DATA SEQUENCE RKDEVKFQLS LAFPLWRGIL GPNSVLGASY TQKSWWQLSN SEESSPFRET DATA SEQUENCE NYEPQLFLGF ATDYRFAGWT LRDVEMGYNH DXNGRSDPTS RSWNRLYTRL DATA SEQUENCE MAENGNWLVE VKPWYVVGNT DDNPDITKYM GYYQLKIGYH LGDAVLSAKG DATA SEQUENCE QYNWNTGYGG AELGLSYPIT KHVRLYTQVY SGYGESLIDY NFNQTRVGVG DATA SEQUENCE VMLNDLF 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 13 A HA 0.000 nan 4.320 nan 0.000 0.244 13 A C 0.000 177.628 177.584 0.074 0.000 1.274 13 A CA 0.000 52.074 52.037 0.061 0.000 0.836 13 A CB 0.000 19.027 19.000 0.045 0.000 0.831 14 V N 2.726 122.681 119.914 0.069 0.000 3.677 14 V HA -0.186 3.954 4.120 0.033 0.000 0.479 14 V C 0.218 176.379 176.094 0.111 0.000 0.682 14 V CA 1.087 63.440 62.300 0.088 0.000 1.977 14 V CB -1.554 30.327 31.823 0.097 0.000 2.402 14 V HN 0.774 nan 8.190 nan 0.000 0.501 15 R N 3.630 124.207 120.500 0.128 0.000 2.570 15 R HA 0.396 4.757 4.340 0.033 0.000 0.277 15 R C 1.533 177.990 176.300 0.262 0.000 1.039 15 R CA 0.609 56.821 56.100 0.186 0.000 1.065 15 R CB 0.239 30.655 30.300 0.193 0.000 0.964 15 R HN 1.625 nan 8.270 nan 0.000 0.428 16 G N 1.351 110.294 108.800 0.238 0.000 2.234 16 G HA2 -0.336 3.644 3.960 0.033 0.000 0.260 16 G HA3 -0.336 3.644 3.960 0.033 0.000 0.260 16 G C 0.284 175.235 174.900 0.085 0.000 0.987 16 G CA 0.407 45.614 45.100 0.179 0.000 0.625 16 G HN 0.583 nan 8.290 nan 0.000 0.532 17 S N 0.539 116.299 115.700 0.099 0.000 2.414 17 S HA 0.522 5.012 4.470 0.033 0.000 0.290 17 S C 1.899 176.533 174.600 0.057 0.000 1.160 17 S CA -0.126 58.118 58.200 0.074 0.000 1.069 17 S CB 0.035 63.292 63.200 0.095 0.000 1.012 17 S HN 0.306 nan 8.310 nan 0.000 0.510 18 I N 5.242 125.815 120.570 0.004 0.000 2.163 18 I HA -0.153 4.037 4.170 0.033 0.000 0.240 18 I C 1.820 177.971 176.117 0.056 0.000 1.081 18 I CA 0.812 62.104 61.300 -0.014 0.000 1.353 18 I CB -0.171 37.714 38.000 -0.192 0.000 1.054 18 I HN 0.618 nan 8.210 nan 0.000 0.407 19 I N 1.234 121.840 120.570 0.060 0.000 2.226 19 I HA -0.257 3.933 4.170 0.033 0.000 0.245 19 I C 2.860 179.027 176.117 0.084 0.000 1.100 19 I CA 1.704 63.060 61.300 0.093 0.000 1.374 19 I CB -1.699 36.361 38.000 0.099 0.000 1.057 19 I HN 0.187 nan 8.210 nan 0.000 0.413 20 A N 1.145 124.019 122.820 0.089 0.000 1.858 20 A HA -0.284 4.057 4.320 0.033 0.000 0.216 20 A C 2.202 179.848 177.584 0.102 0.000 1.190 20 A CA 2.265 54.358 52.037 0.094 0.000 0.617 20 A CB -1.144 17.915 19.000 0.098 0.000 0.827 20 A HN 0.485 nan 8.150 nan 0.000 0.443 21 N N -0.649 118.123 118.700 0.119 0.000 2.094 21 N HA -0.187 4.573 4.740 0.033 0.000 0.191 21 N C 1.710 177.338 175.510 0.196 0.000 1.023 21 N CA 2.080 55.232 53.050 0.169 0.000 0.857 21 N CB -0.329 38.267 38.487 0.183 0.000 1.013 21 N HN 0.488 nan 8.380 nan 0.000 0.426 22 M N -0.344 119.305 119.600 0.082 0.000 2.549 22 M HA -0.009 4.491 4.480 0.033 0.000 0.260 22 M C -0.168 176.038 176.300 -0.157 0.000 1.076 22 M CA 0.667 55.868 55.300 -0.164 0.000 1.090 22 M CB 0.110 32.665 32.600 -0.075 0.000 1.418 22 M HN 0.150 nan 8.290 nan 0.000 0.486 32 L N 1.950 123.093 121.223 -0.135 0.000 2.439 32 L HA 0.607 4.967 4.340 0.033 0.000 0.261 32 L C -0.494 176.272 176.870 -0.175 0.000 1.153 32 L CA -0.530 54.275 54.840 -0.058 0.000 0.808 32 L CB 0.142 42.251 42.059 0.083 0.000 1.126 32 L HN 0.591 nan 8.230 nan 0.000 0.460 33 Y N 1.365 121.720 120.300 0.092 0.000 2.342 33 Y HA 0.468 5.038 4.550 0.032 0.000 0.334 33 Y C -2.044 173.885 175.900 0.048 0.000 1.067 33 Y CA -2.195 55.949 58.100 0.074 0.000 1.128 33 Y CB 0.789 39.304 38.460 0.091 0.000 1.200 33 Y HN 0.400 nan 8.280 nan 0.000 0.464 34 P HA 0.123 nan 4.420 nan 0.000 0.281 34 P C -0.742 176.666 177.300 0.180 0.000 1.264 34 P CA -0.050 63.133 63.100 0.139 0.000 0.824 34 P CB 2.087 33.846 31.700 0.098 0.000 1.092 35 Y N 0.213 120.518 120.300 0.009 0.000 2.972 35 Y HA 0.245 4.816 4.550 0.034 0.000 0.211 35 Y C 0.978 176.877 175.900 -0.002 0.000 0.969 35 Y CA 0.683 58.782 58.100 -0.002 0.000 1.574 35 Y CB -0.197 38.239 38.460 -0.040 0.000 1.364 35 Y HN 0.230 nan 8.280 nan 0.000 0.467 36 D N -0.105 120.382 120.400 0.145 0.000 2.507 36 D HA 0.176 4.836 4.640 0.033 0.000 0.280 36 D C -0.445 175.882 176.300 0.045 0.000 1.219 36 D CA 0.461 54.486 54.000 0.042 0.000 1.085 36 D CB 0.978 41.854 40.800 0.127 0.000 1.134 36 D HN 0.309 nan 8.370 nan 0.000 0.583 37 T N -0.849 113.738 114.554 0.055 0.000 2.868 37 T HA 0.384 4.754 4.350 0.033 0.000 0.292 37 T C 0.036 174.753 174.700 0.028 0.000 1.028 37 T CA -0.714 61.425 62.100 0.065 0.000 1.059 37 T CB 0.474 69.408 68.868 0.111 0.000 0.991 37 T HN 0.262 nan 8.240 nan 0.000 0.531 38 N N 1.645 120.361 118.700 0.026 0.000 2.284 38 N HA 0.539 5.299 4.740 0.033 0.000 0.300 38 N C -1.505 174.029 175.510 0.041 0.000 1.047 38 N CA -0.455 52.574 53.050 -0.036 0.000 0.821 38 N CB 2.263 40.749 38.487 -0.002 0.000 1.337 38 N HN 0.905 nan 8.380 nan 0.000 0.482 39 Y N -0.482 119.804 120.300 -0.024 0.000 2.702 39 Y HA 0.621 5.197 4.550 0.043 0.000 0.336 39 Y C -2.251 173.698 175.900 0.083 0.000 1.203 39 Y CA -1.309 56.776 58.100 -0.024 0.000 1.072 39 Y CB 0.792 39.147 38.460 -0.176 0.000 1.327 39 Y HN 0.327 nan 8.280 nan 0.000 0.456 40 L N 4.434 125.895 121.223 0.396 0.000 2.438 40 L HA 0.866 5.226 4.340 0.033 0.000 0.270 40 L C -1.408 175.685 176.870 0.372 0.000 0.972 40 L CA -0.839 54.204 54.840 0.339 0.000 0.831 40 L CB 1.708 43.873 42.059 0.177 0.000 1.273 40 L HN 0.830 nan 8.230 nan 0.000 0.405 41 I N 0.999 121.790 120.570 0.369 0.000 2.994 41 I HA 0.500 4.690 4.170 0.033 0.000 0.306 41 I C -1.832 174.430 176.117 0.242 0.000 1.195 41 I CA -0.980 60.494 61.300 0.290 0.000 1.001 41 I CB 2.189 40.344 38.000 0.257 0.000 1.244 41 I HN 0.656 nan 8.210 nan 0.000 0.437 42 Y N 3.197 123.554 120.300 0.094 0.000 2.353 42 Y HA 0.593 5.162 4.550 0.033 0.000 0.340 42 Y C 0.225 176.153 175.900 0.047 0.000 0.972 42 Y CA -0.048 58.084 58.100 0.053 0.000 1.157 42 Y CB 1.226 39.699 38.460 0.023 0.000 1.157 42 Y HN 0.805 nan 8.280 nan 0.000 0.495 43 T N 3.151 117.544 114.554 -0.268 0.000 2.942 43 T HA 0.494 4.865 4.350 0.033 0.000 0.289 43 T C -1.083 173.530 174.700 -0.146 0.000 1.044 43 T CA -0.917 61.121 62.100 -0.103 0.000 1.023 43 T CB 2.017 70.882 68.868 -0.006 0.000 1.123 43 T HN 0.660 nan 8.240 nan 0.000 0.512 44 Q N 0.684 120.468 119.800 -0.027 0.000 2.323 44 Q HA 0.450 4.811 4.340 0.033 0.000 0.271 44 Q C -1.259 174.753 176.000 0.021 0.000 1.048 44 Q CA -0.634 55.163 55.803 -0.011 0.000 0.792 44 Q CB 2.467 31.216 28.738 0.018 0.000 1.280 44 Q HN 0.905 nan 8.270 nan 0.000 0.441 45 T N 0.336 114.902 114.554 0.020 0.000 2.929 45 T HA 0.225 4.595 4.350 0.033 0.000 0.284 45 T C 1.320 176.041 174.700 0.034 0.000 1.014 45 T CA 0.272 62.393 62.100 0.035 0.000 1.051 45 T CB 1.099 69.982 68.868 0.026 0.000 1.028 45 T HN 0.736 nan 8.240 nan 0.000 0.485 46 S N 2.613 118.336 115.700 0.038 0.000 2.382 46 S HA 0.007 4.497 4.470 0.033 0.000 0.228 46 S C 0.423 175.045 174.600 0.036 0.000 1.027 46 S CA 0.856 59.071 58.200 0.025 0.000 0.991 46 S CB -0.222 62.981 63.200 0.006 0.000 0.823 46 S HN 0.809 nan 8.310 nan 0.000 0.469 47 D N -1.163 119.283 120.400 0.077 0.000 2.717 47 D HA 0.538 5.198 4.640 0.033 0.000 0.223 47 D C -1.952 174.444 176.300 0.160 0.000 1.240 47 D CA -0.531 53.544 54.000 0.126 0.000 0.801 47 D CB 1.658 42.551 40.800 0.156 0.000 1.556 47 D HN 0.183 nan 8.370 nan 0.000 0.462 48 L N 3.039 124.288 121.223 0.043 0.000 2.287 48 L HA 0.489 4.849 4.340 0.033 0.000 0.287 48 L C -0.205 176.460 176.870 -0.342 0.000 1.022 48 L CA -0.594 54.163 54.840 -0.138 0.000 0.814 48 L CB 1.074 43.079 42.059 -0.089 0.000 1.217 48 L HN 0.370 nan 8.230 nan 0.000 0.420 49 N N 3.893 122.075 118.700 -0.863 0.000 2.814 49 N HA -0.027 4.733 4.740 0.033 0.000 0.304 49 N C 0.774 175.951 175.510 -0.556 0.000 1.211 49 N CA 0.443 52.814 53.050 -1.132 0.000 1.158 49 N CB 0.079 37.522 38.487 -1.740 0.000 1.458 49 N HN 0.588 nan 8.380 nan 0.000 0.519 50 K N 0.481 120.673 120.400 -0.348 0.000 2.152 50 K HA -0.205 4.135 4.320 0.033 0.000 0.206 50 K C 1.369 177.790 176.600 -0.298 0.000 1.048 50 K CA 1.011 57.122 56.287 -0.294 0.000 0.933 50 K CB 0.162 32.543 32.500 -0.198 0.000 0.721 50 K HN 0.555 nan 8.250 nan 0.000 0.447 51 E N 0.983 121.034 120.200 -0.249 0.000 2.038 51 E HA -0.214 4.156 4.350 0.033 0.000 0.195 51 E C 1.952 178.401 176.600 -0.252 0.000 1.000 51 E CA 1.284 57.562 56.400 -0.204 0.000 0.803 51 E CB -0.069 29.553 29.700 -0.130 0.000 0.750 51 E HN 0.337 nan 8.360 nan 0.000 0.448 52 A N 1.016 123.658 122.820 -0.295 0.000 2.070 52 A HA -0.101 4.239 4.320 0.033 0.000 0.220 52 A C 1.965 179.309 177.584 -0.400 0.000 1.159 52 A CA 1.289 53.149 52.037 -0.296 0.000 0.656 52 A CB -0.622 18.205 19.000 -0.288 0.000 0.800 52 A HN 0.525 nan 8.150 nan 0.000 0.453 53 I N -4.954 115.305 120.570 -0.517 0.000 3.816 53 I HA 0.567 4.757 4.170 0.033 0.000 0.334 53 I C 1.357 177.003 176.117 -0.785 0.000 1.551 53 I CA 0.323 61.097 61.300 -0.876 0.000 1.153 53 I CB 0.224 37.713 38.000 -0.852 0.000 1.197 53 I HN 0.037 nan 8.210 nan 0.000 0.439 54 A N 1.730 124.259 122.820 -0.484 0.000 2.015 54 A HA -0.145 4.195 4.320 0.033 0.000 0.219 54 A C 2.470 179.889 177.584 -0.275 0.000 1.163 54 A CA 1.813 53.649 52.037 -0.335 0.000 0.646 54 A CB -0.607 18.258 19.000 -0.226 0.000 0.806 54 A HN 0.697 nan 8.150 nan 0.000 0.448 55 S N -1.310 114.214 115.700 -0.294 0.000 2.515 55 S HA 0.002 4.493 4.470 0.033 0.000 0.231 55 S C 0.317 174.932 174.600 0.025 0.000 0.987 55 S CA -0.017 58.107 58.200 -0.126 0.000 0.936 55 S CB -0.516 62.635 63.200 -0.082 0.000 0.766 55 S HN 0.382 nan 8.310 nan 0.000 0.528 56 Y N 3.824 124.005 120.300 -0.198 0.000 2.359 56 Y HA 0.230 4.800 4.550 0.033 0.000 0.330 56 Y C 1.562 177.322 175.900 -0.233 0.000 1.143 56 Y CA -1.829 56.136 58.100 -0.226 0.000 1.318 56 Y CB 0.220 38.365 38.460 -0.526 0.000 1.234 56 Y HN 0.267 nan 8.280 nan 0.000 0.522 57 D N 2.277 122.749 120.400 0.119 0.000 2.123 57 D HA -0.223 4.437 4.640 0.033 0.000 0.196 57 D C 1.682 178.046 176.300 0.106 0.000 0.992 57 D CA 1.513 55.575 54.000 0.104 0.000 0.833 57 D CB -0.436 40.456 40.800 0.154 0.000 0.954 57 D HN 0.815 nan 8.370 nan 0.000 0.455 58 W N 1.456 122.819 121.300 0.106 0.000 2.800 58 W HA 0.426 5.105 4.660 0.031 0.000 0.249 58 W C 1.837 178.408 176.519 0.086 0.000 1.294 58 W CA 0.293 57.689 57.345 0.086 0.000 1.402 58 W CB -0.585 28.926 29.460 0.085 0.000 1.126 58 W HN 0.006 nan 8.180 nan 0.000 0.652 59 A N 2.936 125.377 122.820 -0.633 0.000 1.927 59 A HA -0.347 3.993 4.320 0.033 0.000 0.220 59 A C 2.081 179.487 177.584 -0.297 0.000 1.185 59 A CA 2.694 54.296 52.037 -0.726 0.000 0.639 59 A CB -1.050 17.572 19.000 -0.630 0.000 0.820 59 A HN 0.612 nan 8.150 nan 0.000 0.451 60 E N -0.146 119.967 120.200 -0.146 0.000 2.153 60 E HA -0.192 4.178 4.350 0.033 0.000 0.194 60 E C 0.420 177.019 176.600 -0.002 0.000 0.988 60 E CA 1.382 57.742 56.400 -0.067 0.000 0.811 60 E CB -0.514 29.163 29.700 -0.038 0.000 0.746 60 E HN 0.711 nan 8.360 nan 0.000 0.466 61 N N 0.999 119.739 118.700 0.067 0.000 2.455 61 N HA 0.263 5.023 4.740 0.033 0.000 0.258 61 N C -1.049 174.572 175.510 0.185 0.000 1.158 61 N CA 0.055 53.173 53.050 0.114 0.000 0.893 61 N CB 1.312 39.878 38.487 0.130 0.000 1.173 61 N HN 0.234 nan 8.380 nan 0.000 0.503 62 A N 1.127 124.043 122.820 0.160 0.000 2.320 62 A HA 0.378 4.718 4.320 0.033 0.000 0.287 62 A C 0.412 178.074 177.584 0.130 0.000 1.181 62 A CA -0.615 51.567 52.037 0.241 0.000 0.831 62 A CB 0.470 19.560 19.000 0.150 0.000 1.102 62 A HN 0.270 nan 8.150 nan 0.000 0.513 63 R N 1.974 122.551 120.500 0.128 0.000 2.532 63 R HA 0.314 4.674 4.340 0.033 0.000 0.272 63 R C -0.085 176.238 176.300 0.038 0.000 1.032 63 R CA -0.645 55.493 56.100 0.063 0.000 1.089 63 R CB 0.981 31.307 30.300 0.043 0.000 1.098 63 R HN 0.726 nan 8.270 nan 0.000 0.526 64 K N 0.697 121.108 120.400 0.018 0.000 2.459 64 K HA -0.027 4.313 4.320 0.033 0.000 0.193 64 K C 0.016 176.604 176.600 -0.019 0.000 1.030 64 K CA 0.561 56.851 56.287 0.005 0.000 1.026 64 K CB 0.110 32.618 32.500 0.013 0.000 0.809 64 K HN 0.599 nan 8.250 nan 0.000 0.504 65 D N 1.594 121.970 120.400 -0.040 0.000 2.303 65 D HA 0.156 4.816 4.640 0.033 0.000 0.236 65 D C -0.665 175.499 176.300 -0.226 0.000 1.068 65 D CA -0.304 53.617 54.000 -0.132 0.000 0.830 65 D CB 1.333 42.090 40.800 -0.072 0.000 1.109 65 D HN 0.005 nan 8.370 nan 0.000 0.496 66 E N 0.827 120.843 120.200 -0.307 0.000 2.393 66 E HA 0.404 4.774 4.350 0.033 0.000 0.273 66 E C -0.804 175.554 176.600 -0.402 0.000 0.918 66 E CA -1.289 54.947 56.400 -0.273 0.000 0.773 66 E CB 2.623 32.303 29.700 -0.033 0.000 1.275 66 E HN 0.181 nan 8.360 nan 0.000 0.451 67 V N 1.936 121.680 119.914 -0.283 0.000 2.498 67 V HA 0.206 4.346 4.120 0.033 0.000 0.279 67 V C -0.045 176.042 176.094 -0.012 0.000 1.048 67 V CA -0.114 62.132 62.300 -0.089 0.000 0.967 67 V CB 1.022 32.929 31.823 0.141 0.000 0.988 67 V HN 0.516 nan 8.190 nan 0.000 0.473 68 K N 5.588 125.974 120.400 -0.023 0.000 2.292 68 K HA 0.701 5.042 4.320 0.033 0.000 0.257 68 K C -1.321 175.271 176.600 -0.014 0.000 0.940 68 K CA -0.524 55.610 56.287 -0.255 0.000 0.811 68 K CB 1.565 33.893 32.500 -0.286 0.000 1.120 68 K HN 0.569 nan 8.250 nan 0.000 0.428 69 F N 0.324 120.078 119.950 -0.326 0.000 2.645 69 F HA 0.459 5.005 4.527 0.033 0.000 0.310 69 F C -1.586 173.883 175.800 -0.551 0.000 1.102 69 F CA -0.906 56.900 58.000 -0.323 0.000 0.952 69 F CB 1.628 40.539 39.000 -0.148 0.000 1.326 69 F HN 0.501 nan 8.300 nan 0.000 0.456 70 Q N 2.395 121.915 119.800 -0.467 0.000 2.305 70 Q HA 0.685 5.045 4.340 0.033 0.000 0.271 70 Q C -2.396 173.460 176.000 -0.240 0.000 1.046 70 Q CA -0.850 54.644 55.803 -0.515 0.000 0.798 70 Q CB 2.379 30.605 28.738 -0.854 0.000 1.286 70 Q HN 0.848 nan 8.270 nan 0.000 0.435 71 L N 1.948 123.099 121.223 -0.120 0.000 2.346 71 L HA 0.657 5.017 4.340 0.033 0.000 0.276 71 L C -0.495 176.326 176.870 -0.083 0.000 1.006 71 L CA -0.381 54.435 54.840 -0.041 0.000 0.817 71 L CB 2.172 44.275 42.059 0.073 0.000 1.272 71 L HN 0.517 nan 8.230 nan 0.000 0.421 72 S N 3.521 119.206 115.700 -0.024 0.000 2.775 72 S HA 0.724 5.214 4.470 0.033 0.000 0.277 72 S C -0.957 173.669 174.600 0.043 0.000 1.156 72 S CA -0.480 57.721 58.200 0.001 0.000 1.081 72 S CB 0.323 63.556 63.200 0.055 0.000 1.054 72 S HN 0.485 nan 8.310 nan 0.000 0.482 73 L N 3.341 124.551 121.223 -0.023 0.000 2.334 73 L HA 0.892 5.252 4.340 0.033 0.000 0.273 73 L C 0.133 176.737 176.870 -0.443 0.000 1.013 73 L CA -0.936 53.802 54.840 -0.170 0.000 0.816 73 L CB 1.818 43.779 42.059 -0.164 0.000 1.278 73 L HN 0.668 nan 8.230 nan 0.000 0.431 74 A N 2.400 125.024 122.820 -0.326 0.000 2.342 74 A HA 0.853 5.193 4.320 0.033 0.000 0.323 74 A C -1.239 176.163 177.584 -0.304 0.000 1.125 74 A CA -0.347 51.560 52.037 -0.216 0.000 0.785 74 A CB 0.765 19.911 19.000 0.244 0.000 1.221 74 A HN 0.546 nan 8.150 nan 0.000 0.463 75 F N 3.077 123.111 119.950 0.139 0.000 2.496 75 F HA 0.407 4.956 4.527 0.036 0.000 0.341 75 F C -2.276 173.495 175.800 -0.048 0.000 1.134 75 F CA -2.140 55.898 58.000 0.063 0.000 0.968 75 F CB 2.286 41.318 39.000 0.052 0.000 1.205 75 F HN 0.325 nan 8.300 nan 0.000 0.436 76 P HA 0.168 nan 4.420 nan 0.000 0.276 76 P C 0.043 177.360 177.300 0.029 0.000 1.235 76 P CA -0.020 63.055 63.100 -0.041 0.000 0.772 76 P CB 1.818 33.429 31.700 -0.149 0.000 0.871 77 L N 1.175 122.413 121.223 0.024 0.000 2.467 77 L HA 0.327 4.687 4.340 0.033 0.000 0.213 77 L C 0.530 177.492 176.870 0.153 0.000 1.053 77 L CA 0.565 55.443 54.840 0.064 0.000 0.847 77 L CB 0.129 42.216 42.059 0.047 0.000 1.075 77 L HN 0.435 nan 8.230 nan 0.000 0.479 78 W N 2.094 123.349 121.300 -0.076 0.000 2.527 78 W HA 0.357 5.037 4.660 0.033 0.000 0.293 78 W C -0.725 175.755 176.519 -0.064 0.000 1.036 78 W CA -1.407 55.902 57.345 -0.059 0.000 1.233 78 W CB 0.625 30.050 29.460 -0.057 0.000 1.116 78 W HN -0.134 nan 8.180 nan 0.000 0.335 79 R N 1.853 122.528 120.500 0.291 0.000 2.438 79 R HA 0.457 4.817 4.340 0.033 0.000 0.287 79 R C 1.225 177.642 176.300 0.194 0.000 1.077 79 R CA 0.984 57.174 56.100 0.149 0.000 1.034 79 R CB 0.734 31.095 30.300 0.101 0.000 0.993 79 R HN 0.752 nan 8.270 nan 0.000 0.459 80 G N 2.442 111.274 108.800 0.054 0.000 2.159 80 G HA2 -0.300 3.680 3.960 0.033 0.000 0.256 80 G HA3 -0.300 3.680 3.960 0.033 0.000 0.256 80 G C 0.679 175.552 174.900 -0.045 0.000 0.977 80 G CA 0.296 45.426 45.100 0.050 0.000 0.652 80 G HN 0.726 nan 8.290 nan 0.000 0.531 81 I N -0.281 120.093 120.570 -0.326 0.000 2.248 81 I HA -0.062 4.128 4.170 0.033 0.000 0.248 81 I C 1.395 177.293 176.117 -0.365 0.000 1.107 81 I CA 1.740 62.592 61.300 -0.746 0.000 1.373 81 I CB 0.029 37.289 38.000 -1.234 0.000 1.055 81 I HN 0.304 nan 8.210 nan 0.000 0.418 82 L N 0.862 121.967 121.223 -0.196 0.000 3.255 82 L HA 0.490 4.850 4.340 0.033 0.000 0.293 82 L C 0.085 176.989 176.870 0.057 0.000 1.302 82 L CA -0.050 54.768 54.840 -0.038 0.000 0.977 82 L CB 0.315 42.415 42.059 0.067 0.000 1.390 82 L HN 0.370 nan 8.230 nan 0.000 0.588 83 G N -0.100 108.719 108.800 0.030 0.000 2.392 83 G HA2 -0.098 3.883 3.960 0.033 0.000 0.677 83 G HA3 -0.098 3.883 3.960 0.033 0.000 0.677 83 G C -2.697 172.243 174.900 0.066 0.000 1.334 83 G CA -0.933 44.208 45.100 0.067 0.000 0.961 83 G HN -0.029 nan 8.290 nan 0.000 0.616 84 P HA -0.078 nan 4.420 nan 0.000 0.217 84 P C 1.169 178.515 177.300 0.075 0.000 1.148 84 P CA 1.612 64.755 63.100 0.072 0.000 0.834 84 P CB 0.085 31.828 31.700 0.071 0.000 0.783 85 N N -1.843 116.917 118.700 0.100 0.000 2.238 85 N HA 0.067 4.827 4.740 0.033 0.000 0.222 85 N C -0.145 175.414 175.510 0.082 0.000 1.133 85 N CA 0.053 53.169 53.050 0.110 0.000 0.854 85 N CB 0.061 38.636 38.487 0.147 0.000 1.041 85 N HN 0.149 nan 8.380 nan 0.000 0.510 86 S N -1.193 114.501 115.700 -0.010 0.000 2.704 86 S HA 0.770 5.261 4.470 0.033 0.000 0.305 86 S C -0.428 174.044 174.600 -0.214 0.000 1.107 86 S CA -0.762 57.276 58.200 -0.269 0.000 0.993 86 S CB 2.419 65.389 63.200 -0.383 0.000 1.110 86 S HN -0.120 nan 8.310 nan 0.000 0.534 87 V N 1.412 121.149 119.914 -0.295 0.000 2.882 87 V HA 0.425 4.566 4.120 0.033 0.000 0.295 87 V C -1.524 174.444 176.094 -0.210 0.000 1.273 87 V CA -0.894 61.303 62.300 -0.172 0.000 0.949 87 V CB 1.801 33.582 31.823 -0.070 0.000 1.071 87 V HN 1.065 nan 8.190 nan 0.000 0.432 88 L N 6.504 127.612 121.223 -0.191 0.000 2.313 88 L HA 0.813 5.173 4.340 0.033 0.000 0.282 88 L C 0.526 177.241 176.870 -0.259 0.000 1.092 88 L CA 0.807 55.523 54.840 -0.206 0.000 0.831 88 L CB 0.720 42.719 42.059 -0.100 0.000 1.159 88 L HN 0.956 nan 8.230 nan 0.000 0.442 89 G N 3.169 111.600 108.800 -0.616 0.000 2.949 89 G HA2 0.825 4.806 3.960 0.033 0.000 0.285 89 G HA3 0.825 4.806 3.960 0.033 0.000 0.285 89 G C -1.862 172.444 174.900 -0.989 0.000 1.395 89 G CA -0.169 44.450 45.100 -0.802 0.000 0.901 89 G HN 0.832 nan 8.290 nan 0.000 0.519 90 A N -0.665 121.856 122.820 -0.499 0.000 2.572 90 A HA 0.914 5.254 4.320 0.033 0.000 0.295 90 A C -0.298 177.381 177.584 0.159 0.000 1.072 90 A CA 0.111 52.119 52.037 -0.048 0.000 0.691 90 A CB 1.589 20.708 19.000 0.198 0.000 1.291 90 A HN 2.046 nan 8.150 nan 0.000 0.404 91 S N -0.225 115.559 115.700 0.139 0.000 2.627 91 S HA 0.779 5.270 4.470 0.033 0.000 0.283 91 S C -1.386 173.228 174.600 0.025 0.000 1.127 91 S CA -0.599 57.490 58.200 -0.185 0.000 0.863 91 S CB 1.614 64.337 63.200 -0.795 0.000 1.121 91 S HN 1.613 nan 8.310 nan 0.000 0.479 92 Y N 0.781 120.979 120.300 -0.172 0.000 2.322 92 Y HA 0.565 5.137 4.550 0.037 0.000 0.324 92 Y C -1.110 174.769 175.900 -0.034 0.000 1.027 92 Y CA -0.248 57.856 58.100 0.006 0.000 1.179 92 Y CB 1.712 40.296 38.460 0.206 0.000 1.136 92 Y HN 0.862 nan 8.280 nan 0.000 0.449 93 T N 6.545 120.796 114.554 -0.506 0.000 2.797 93 T HA 0.361 4.732 4.350 0.033 0.000 0.279 93 T C -1.220 173.079 174.700 -0.669 0.000 0.991 93 T CA -0.653 61.177 62.100 -0.450 0.000 0.979 93 T CB 1.341 70.077 68.868 -0.221 0.000 0.943 93 T HN 0.632 nan 8.240 nan 0.000 0.444 94 Q N 2.753 122.209 119.800 -0.573 0.000 2.292 94 Q HA 0.393 4.753 4.340 0.033 0.000 0.270 94 Q C -1.375 174.363 176.000 -0.436 0.000 1.024 94 Q CA -0.744 54.757 55.803 -0.502 0.000 0.768 94 Q CB 1.227 29.723 28.738 -0.404 0.000 1.250 94 Q HN 0.509 nan 8.270 nan 0.000 0.447 95 K N 1.856 121.965 120.400 -0.485 0.000 2.182 95 K HA 0.584 4.924 4.320 0.033 0.000 0.262 95 K C -1.096 174.986 176.600 -0.864 0.000 0.957 95 K CA -0.567 55.293 56.287 -0.712 0.000 0.842 95 K CB 2.074 34.204 32.500 -0.617 0.000 1.099 95 K HN 0.464 nan 8.250 nan 0.000 0.438 96 S N 1.568 116.497 115.700 -1.285 0.000 2.538 96 S HA 0.465 4.955 4.470 0.033 0.000 0.288 96 S C -1.374 172.581 174.600 -1.075 0.000 1.108 96 S CA -0.872 56.712 58.200 -1.027 0.000 0.971 96 S CB 1.049 63.589 63.200 -1.101 0.000 1.041 96 S HN 0.442 nan 8.310 nan 0.000 0.483 97 W N 2.632 123.692 121.300 -0.401 0.000 2.411 97 W HA 0.340 5.015 4.660 0.025 0.000 0.317 97 W C -1.256 175.067 176.519 -0.326 0.000 1.030 97 W CA -0.765 56.415 57.345 -0.276 0.000 1.239 97 W CB 1.374 30.734 29.460 -0.167 0.000 1.304 97 W HN 0.648 nan 8.180 nan 0.000 0.437 98 W N 5.037 126.083 121.300 -0.424 0.000 2.532 98 W HA 0.322 5.001 4.660 0.031 0.000 0.321 98 W C -0.044 176.328 176.519 -0.245 0.000 1.037 98 W CA -1.286 55.712 57.345 -0.579 0.000 1.220 98 W CB 1.225 30.263 29.460 -0.703 0.000 1.361 98 W HN 0.260 nan 8.180 nan 0.000 0.468 99 Q N 6.494 126.262 119.800 -0.053 0.000 3.027 99 Q HA -0.013 4.347 4.340 0.033 0.000 0.260 99 Q C 1.209 176.956 176.000 -0.420 0.000 1.379 99 Q CA -0.202 55.479 55.803 -0.204 0.000 1.038 99 Q CB 0.444 29.090 28.738 -0.154 0.000 1.578 99 Q HN 0.703 nan 8.270 nan 0.000 0.571 100 L N 1.742 122.466 121.223 -0.831 0.000 1.976 100 L HA -0.218 4.142 4.340 0.033 0.000 0.209 100 L C 2.208 178.848 176.870 -0.383 0.000 1.071 100 L CA 2.596 56.849 54.840 -0.979 0.000 0.746 100 L CB -0.672 40.696 42.059 -1.150 0.000 0.890 100 L HN 0.470 nan 8.230 nan 0.000 0.432 101 S N -0.827 114.740 115.700 -0.222 0.000 2.500 101 S HA -0.129 4.361 4.470 0.033 0.000 0.239 101 S C 1.318 175.880 174.600 -0.063 0.000 0.989 101 S CA 0.681 58.831 58.200 -0.084 0.000 0.951 101 S CB -1.059 62.146 63.200 0.009 0.000 0.759 101 S HN 0.565 nan 8.310 nan 0.000 0.523 102 N N 2.539 121.188 118.700 -0.085 0.000 3.050 102 N HA 0.165 4.925 4.740 0.033 0.000 0.289 102 N C 1.054 176.544 175.510 -0.033 0.000 1.209 102 N CA 0.403 53.431 53.050 -0.038 0.000 1.154 102 N CB 0.093 38.560 38.487 -0.032 0.000 1.444 102 N HN 0.541 nan 8.380 nan 0.000 0.529 103 S N 0.760 116.450 115.700 -0.017 0.000 2.423 103 S HA -0.106 4.384 4.470 0.033 0.000 0.231 103 S C 1.301 175.909 174.600 0.012 0.000 1.014 103 S CA 0.698 58.897 58.200 -0.002 0.000 0.965 103 S CB -0.072 63.128 63.200 0.000 0.000 0.785 103 S HN 0.415 nan 8.310 nan 0.000 0.495 104 E N 1.614 121.827 120.200 0.021 0.000 2.106 104 E HA -0.042 4.329 4.350 0.033 0.000 0.192 104 E C 1.730 178.356 176.600 0.045 0.000 0.984 104 E CA 1.203 57.624 56.400 0.036 0.000 0.806 104 E CB -0.119 29.609 29.700 0.047 0.000 0.750 104 E HN 0.536 nan 8.360 nan 0.000 0.458 105 E N -0.234 119.990 120.200 0.039 0.000 2.474 105 E HA 0.161 4.531 4.350 0.033 0.000 0.195 105 E C -0.206 176.373 176.600 -0.034 0.000 1.039 105 E CA -0.007 56.416 56.400 0.038 0.000 0.881 105 E CB 0.667 30.416 29.700 0.080 0.000 0.970 105 E HN -0.007 nan 8.360 nan 0.000 0.486 106 S N 0.138 115.827 115.700 -0.017 0.000 3.672 106 S HA -0.148 4.342 4.470 0.033 0.000 0.294 106 S C 0.039 174.644 174.600 0.009 0.000 1.200 106 S CA 0.565 58.763 58.200 -0.004 0.000 0.837 106 S CB -1.877 61.320 63.200 -0.005 0.000 0.972 106 S HN 0.280 nan 8.310 nan 0.000 0.583 107 S N 0.350 116.043 115.700 -0.012 0.000 3.336 107 S HA -0.165 4.325 4.470 0.033 0.000 0.362 107 S C -1.168 173.548 174.600 0.194 0.000 0.941 107 S CA 1.091 59.316 58.200 0.041 0.000 1.297 107 S CB -1.060 62.211 63.200 0.118 0.000 0.915 107 S HN 0.710 nan 8.310 nan 0.000 0.527 108 P HA 0.346 nan 4.420 nan 0.000 0.274 108 P C -0.127 177.254 177.300 0.135 0.000 1.246 108 P CA -0.587 62.432 63.100 -0.134 0.000 0.795 108 P CB 0.461 31.711 31.700 -0.751 0.000 1.006 109 F N 1.073 120.988 119.950 -0.059 0.000 2.445 109 F HA 0.267 4.815 4.527 0.035 0.000 0.359 109 F C 2.112 177.983 175.800 0.118 0.000 1.101 109 F CA -0.219 57.818 58.000 0.062 0.000 1.177 109 F CB 0.414 39.415 39.000 0.002 0.000 1.110 109 F HN 0.361 nan 8.300 nan 0.000 0.522 110 R N 1.462 122.131 120.500 0.281 0.000 2.090 110 R HA -0.029 4.331 4.340 0.033 0.000 0.228 110 R C -0.289 176.247 176.300 0.393 0.000 1.110 110 R CA 1.203 57.597 56.100 0.489 0.000 0.973 110 R CB 0.284 30.840 30.300 0.427 0.000 0.869 110 R HN 0.697 nan 8.270 nan 0.000 0.440 111 E N -0.912 119.479 120.200 0.319 0.000 2.422 111 E HA 0.211 4.581 4.350 0.033 0.000 0.289 111 E C -1.942 174.846 176.600 0.313 0.000 0.985 111 E CA -0.467 56.102 56.400 0.282 0.000 0.812 111 E CB 1.913 31.691 29.700 0.130 0.000 1.226 111 E HN 0.029 nan 8.360 nan 0.000 0.419 112 T N 3.418 118.077 114.554 0.175 0.000 2.916 112 T HA 0.539 4.909 4.350 0.033 0.000 0.298 112 T C -0.969 173.578 174.700 -0.255 0.000 1.031 112 T CA -0.851 61.191 62.100 -0.097 0.000 0.993 112 T CB 0.935 69.647 68.868 -0.260 0.000 1.045 112 T HN 0.451 nan 8.240 nan 0.000 0.454 113 N N 1.475 120.001 118.700 -0.289 0.000 2.392 113 N HA 0.449 5.209 4.740 0.033 0.000 0.283 113 N C -1.563 173.730 175.510 -0.362 0.000 1.003 113 N CA -0.642 52.291 53.050 -0.197 0.000 0.892 113 N CB 1.454 39.949 38.487 0.013 0.000 1.193 113 N HN 0.493 nan 8.380 nan 0.000 0.487 114 Y N 0.859 121.166 120.300 0.012 0.000 2.342 114 Y HA 0.248 4.820 4.550 0.036 0.000 0.338 114 Y C 0.149 176.041 175.900 -0.014 0.000 0.965 114 Y CA -0.739 57.381 58.100 0.033 0.000 1.159 114 Y CB 1.084 39.663 38.460 0.198 0.000 1.157 114 Y HN 0.476 nan 8.280 nan 0.000 0.486 115 E N 6.353 126.544 120.200 -0.015 0.000 2.795 115 E HA 0.302 4.672 4.350 0.033 0.000 0.226 115 E C -2.975 173.614 176.600 -0.019 0.000 1.088 115 E CA -2.240 54.127 56.400 -0.056 0.000 0.812 115 E CB 1.098 30.712 29.700 -0.144 0.000 1.328 115 E HN 0.297 nan 8.360 nan 0.000 0.410 116 P HA 0.166 nan 4.420 nan 0.000 0.288 116 P C -0.987 176.369 177.300 0.094 0.000 1.267 116 P CA -0.378 62.853 63.100 0.220 0.000 0.815 116 P CB 1.504 33.391 31.700 0.312 0.000 0.989 117 Q N 1.127 120.999 119.800 0.120 0.000 2.397 117 Q HA 0.609 4.969 4.340 0.033 0.000 0.275 117 Q C -1.273 174.905 176.000 0.296 0.000 1.090 117 Q CA -1.055 54.858 55.803 0.183 0.000 0.809 117 Q CB 2.565 31.407 28.738 0.175 0.000 1.362 117 Q HN 0.293 nan 8.270 nan 0.000 0.431 118 L N 3.445 124.878 121.223 0.350 0.000 2.349 118 L HA 0.677 5.037 4.340 0.033 0.000 0.278 118 L C -1.595 175.459 176.870 0.308 0.000 0.996 118 L CA -0.326 54.653 54.840 0.232 0.000 0.825 118 L CB 0.855 43.049 42.059 0.225 0.000 1.243 118 L HN 0.641 nan 8.230 nan 0.000 0.412 119 F N 3.913 123.933 119.950 0.116 0.000 2.754 119 F HA 0.806 5.355 4.527 0.037 0.000 0.320 119 F C -2.037 173.767 175.800 0.007 0.000 1.156 119 F CA -1.328 56.715 58.000 0.070 0.000 0.950 119 F CB 1.241 40.329 39.000 0.147 0.000 1.388 119 F HN 0.260 nan 8.300 nan 0.000 0.485 120 L N 1.629 123.045 121.223 0.322 0.000 2.446 120 L HA 0.816 5.177 4.340 0.033 0.000 0.268 120 L C -0.435 176.476 176.870 0.068 0.000 0.975 120 L CA -0.357 54.523 54.840 0.067 0.000 0.848 120 L CB 1.346 43.403 42.059 -0.005 0.000 1.225 120 L HN 1.040 nan 8.230 nan 0.000 0.410 121 G N 2.962 111.745 108.800 -0.029 0.000 2.482 121 G HA2 0.667 4.647 3.960 0.033 0.000 0.317 121 G HA3 0.667 4.647 3.960 0.033 0.000 0.317 121 G C -1.593 173.050 174.900 -0.428 0.000 1.241 121 G CA -0.346 44.721 45.100 -0.055 0.000 0.967 121 G HN 0.250 nan 8.290 nan 0.000 0.482 122 F N 0.639 120.644 119.950 0.090 0.000 2.507 122 F HA 0.606 5.152 4.527 0.032 0.000 0.325 122 F C 0.560 176.402 175.800 0.069 0.000 1.116 122 F CA -0.938 57.101 58.000 0.065 0.000 0.930 122 F CB 2.613 41.637 39.000 0.039 0.000 1.146 122 F HN 0.584 nan 8.300 nan 0.000 0.447 123 A N 2.442 125.392 122.820 0.218 0.000 2.391 123 A HA 0.568 4.908 4.320 0.033 0.000 0.316 123 A C 0.235 177.926 177.584 0.178 0.000 1.381 123 A CA -0.286 51.852 52.037 0.169 0.000 0.998 123 A CB -0.533 18.543 19.000 0.126 0.000 1.147 123 A HN 0.788 nan 8.150 nan 0.000 0.545 124 T N -1.390 113.268 114.554 0.172 0.000 2.910 124 T HA 0.648 5.018 4.350 0.033 0.000 0.279 124 T C -0.286 174.509 174.700 0.158 0.000 0.989 124 T CA -0.240 61.955 62.100 0.159 0.000 0.968 124 T CB 1.751 70.704 68.868 0.141 0.000 1.135 124 T HN 0.278 nan 8.240 nan 0.000 0.562 125 D N -0.974 119.532 120.400 0.177 0.000 2.881 125 D HA 0.132 4.792 4.640 0.033 0.000 0.325 125 D C -1.552 174.867 176.300 0.199 0.000 1.621 125 D CA -0.482 53.616 54.000 0.164 0.000 0.785 125 D CB -0.232 40.642 40.800 0.124 0.000 1.233 125 D HN 0.526 nan 8.370 nan 0.000 0.447 126 Y N 1.821 122.178 120.300 0.095 0.000 2.486 126 Y HA 0.384 4.954 4.550 0.032 0.000 0.348 126 Y C 0.129 176.120 175.900 0.151 0.000 1.000 126 Y CA -0.116 58.048 58.100 0.107 0.000 1.253 126 Y CB 0.261 38.774 38.460 0.088 0.000 1.140 126 Y HN -0.190 nan 8.280 nan 0.000 0.526 127 R N 6.004 126.418 120.500 -0.143 0.000 2.312 127 R HA 0.474 4.834 4.340 0.033 0.000 0.311 127 R C -1.751 174.503 176.300 -0.078 0.000 1.004 127 R CA -0.668 55.406 56.100 -0.044 0.000 0.902 127 R CB 1.337 31.613 30.300 -0.040 0.000 1.073 127 R HN 0.693 nan 8.270 nan 0.000 0.457 128 F N 1.088 121.017 119.950 -0.034 0.000 2.787 128 F HA 0.321 4.868 4.527 0.032 0.000 0.340 128 F C -0.467 175.414 175.800 0.135 0.000 1.232 128 F CA -0.104 57.895 58.000 -0.000 0.000 1.051 128 F CB 1.564 40.578 39.000 0.024 0.000 1.330 128 F HN 0.784 nan 8.300 nan 0.000 0.522 129 A N 3.709 126.456 122.820 -0.122 0.000 2.846 129 A HA 0.156 4.496 4.320 0.033 0.000 0.287 129 A C 1.690 179.391 177.584 0.196 0.000 1.469 129 A CA 1.427 53.504 52.037 0.066 0.000 0.757 129 A CB -2.076 17.080 19.000 0.260 0.000 1.033 129 A HN 2.662 nan 8.150 nan 0.000 0.516 130 G N -3.408 105.428 108.800 0.060 0.000 2.284 130 G HA2 -0.354 3.626 3.960 0.033 0.000 0.247 130 G HA3 -0.354 3.626 3.960 0.033 0.000 0.247 130 G C 0.217 175.044 174.900 -0.122 0.000 1.012 130 G CA 0.734 45.807 45.100 -0.046 0.000 0.618 130 G HN 1.525 nan 8.290 nan 0.000 0.521 131 W N 1.072 122.421 121.300 0.082 0.000 2.215 131 W HA 0.618 5.293 4.660 0.024 0.000 0.342 131 W C 0.388 176.972 176.519 0.108 0.000 1.237 131 W CA 0.608 58.019 57.345 0.110 0.000 1.283 131 W CB 0.997 30.535 29.460 0.129 0.000 1.131 131 W HN 0.061 nan 8.180 nan 0.000 0.606 132 T N 3.271 118.024 114.554 0.332 0.000 2.985 132 T HA 0.248 4.618 4.350 0.033 0.000 0.315 132 T C -1.082 173.783 174.700 0.276 0.000 1.001 132 T CA -0.720 61.527 62.100 0.245 0.000 1.016 132 T CB 0.570 69.529 68.868 0.151 0.000 0.993 132 T HN 0.212 nan 8.240 nan 0.000 0.454 133 L N 4.197 125.591 121.223 0.285 0.000 2.418 133 L HA 0.363 4.723 4.340 0.033 0.000 0.274 133 L C 1.088 178.079 176.870 0.201 0.000 1.135 133 L CA 0.484 55.469 54.840 0.241 0.000 0.870 133 L CB 0.245 42.452 42.059 0.247 0.000 1.154 133 L HN 0.445 nan 8.230 nan 0.000 0.462 134 R N 2.026 122.629 120.500 0.170 0.000 2.287 134 R HA 0.328 4.688 4.340 0.033 0.000 0.197 134 R C -0.554 175.827 176.300 0.136 0.000 0.900 134 R CA 0.164 56.353 56.100 0.149 0.000 1.052 134 R CB 0.270 30.653 30.300 0.138 0.000 1.117 134 R HN 0.628 nan 8.270 nan 0.000 0.568 135 D N 0.670 121.144 120.400 0.123 0.000 2.505 135 D HA 0.325 4.985 4.640 0.033 0.000 0.249 135 D C -0.879 175.497 176.300 0.125 0.000 1.082 135 D CA -0.393 53.677 54.000 0.117 0.000 0.839 135 D CB 3.278 44.120 40.800 0.070 0.000 1.317 135 D HN -0.307 nan 8.370 nan 0.000 0.497 136 V N 2.155 122.174 119.914 0.176 0.000 2.447 136 V HA 0.319 4.459 4.120 0.033 0.000 0.292 136 V C -0.195 176.053 176.094 0.256 0.000 1.021 136 V CA -0.652 61.758 62.300 0.183 0.000 0.850 136 V CB 2.020 33.935 31.823 0.154 0.000 1.005 136 V HN 0.476 nan 8.190 nan 0.000 0.426 137 E N 5.574 125.874 120.200 0.168 0.000 2.256 137 E HA 0.653 5.024 4.350 0.033 0.000 0.268 137 E C -1.480 175.157 176.600 0.063 0.000 0.877 137 E CA -0.720 55.761 56.400 0.136 0.000 0.757 137 E CB 2.166 31.887 29.700 0.034 0.000 1.183 137 E HN 0.673 nan 8.360 nan 0.000 0.418 138 M N 4.339 123.958 119.600 0.031 0.000 2.263 138 M HA 0.654 5.154 4.480 0.033 0.000 0.295 138 M C -1.168 175.012 176.300 -0.200 0.000 1.028 138 M CA -0.279 54.929 55.300 -0.153 0.000 0.921 138 M CB 1.668 34.255 32.600 -0.022 0.000 1.601 138 M HN 0.733 nan 8.290 nan 0.000 0.440 139 G N 2.792 111.235 108.800 -0.596 0.000 2.570 139 G HA2 0.350 4.331 3.960 0.033 0.000 0.310 139 G HA3 0.350 4.331 3.960 0.033 0.000 0.310 139 G C -2.715 172.123 174.900 -0.103 0.000 1.266 139 G CA -0.589 44.375 45.100 -0.226 0.000 0.825 139 G HN 0.719 nan 8.290 nan 0.000 0.483 140 Y N 1.206 121.582 120.300 0.128 0.000 2.387 140 Y HA 0.731 5.302 4.550 0.036 0.000 0.336 140 Y C -0.553 175.545 175.900 0.331 0.000 1.067 140 Y CA -1.037 57.180 58.100 0.195 0.000 1.114 140 Y CB 1.962 40.492 38.460 0.116 0.000 1.208 140 Y HN 0.537 nan 8.280 nan 0.000 0.458 141 N N 3.828 122.151 118.700 -0.629 0.000 2.352 141 N HA 0.161 4.922 4.740 0.033 0.000 0.291 141 N C -2.258 172.754 175.510 -0.830 0.000 1.040 141 N CA -0.433 52.269 53.050 -0.580 0.000 0.864 141 N CB 1.145 39.389 38.487 -0.405 0.000 1.440 141 N HN 0.924 nan 8.380 nan 0.000 0.483 142 H N 1.398 120.078 119.070 -0.650 0.000 2.492 142 H HA 0.582 5.159 4.556 0.035 0.000 0.345 142 H C -1.266 173.950 175.328 -0.186 0.000 1.136 142 H CA -0.117 55.721 56.048 -0.350 0.000 1.202 142 H CB 1.368 31.070 29.762 -0.101 0.000 1.524 142 H HN 0.609 nan 8.280 nan 0.000 0.506 146 G N 0.732 109.727 108.800 0.325 0.000 2.196 146 G HA2 -0.364 3.616 3.960 0.033 0.000 0.268 146 G HA3 -0.364 3.616 3.960 0.033 0.000 0.268 146 G C 0.021 175.003 174.900 0.137 0.000 0.975 146 G CA 0.897 46.090 45.100 0.155 0.000 0.648 146 G HN 0.502 nan 8.290 nan 0.000 0.538 147 R N 0.735 121.332 120.500 0.162 0.000 2.577 147 R HA 0.645 5.005 4.340 0.033 0.000 0.269 147 R C 1.072 177.434 176.300 0.103 0.000 1.084 147 R CA 0.267 56.454 56.100 0.144 0.000 1.163 147 R CB 0.757 31.172 30.300 0.190 0.000 1.100 147 R HN 0.587 nan 8.270 nan 0.000 0.547 148 S N -0.469 115.291 115.700 0.099 0.000 2.719 148 S HA 0.329 4.819 4.470 0.033 0.000 0.285 148 S C -0.321 174.324 174.600 0.075 0.000 1.137 148 S CA -0.935 57.309 58.200 0.074 0.000 1.012 148 S CB 0.835 64.073 63.200 0.062 0.000 1.134 148 S HN 0.385 nan 8.310 nan 0.000 0.544 149 D N 2.382 122.814 120.400 0.053 0.000 2.414 149 D HA 0.206 4.866 4.640 0.033 0.000 0.242 149 D C -1.392 174.936 176.300 0.046 0.000 1.129 149 D CA -0.730 53.294 54.000 0.040 0.000 0.885 149 D CB 0.498 41.315 40.800 0.027 0.000 1.198 149 D HN 0.496 nan 8.370 nan 0.000 0.437 150 P HA 0.024 nan 4.420 nan 0.000 0.266 150 P C 0.671 177.965 177.300 -0.009 0.000 1.381 150 P CA 0.197 63.297 63.100 0.000 0.000 0.940 150 P CB 0.197 31.882 31.700 -0.025 0.000 1.435 151 T N -4.307 110.260 114.554 0.022 0.000 3.107 151 T HA 0.089 4.459 4.350 0.033 0.000 0.249 151 T C 0.925 175.655 174.700 0.050 0.000 1.096 151 T CA -0.186 61.925 62.100 0.017 0.000 1.012 151 T CB -0.530 68.377 68.868 0.064 0.000 0.977 151 T HN 0.008 nan 8.240 nan 0.000 0.527 152 S N 1.562 117.292 115.700 0.049 0.000 2.537 152 S HA 0.419 4.909 4.470 0.033 0.000 0.286 152 S C -0.225 174.378 174.600 0.006 0.000 1.299 152 S CA -0.502 57.725 58.200 0.046 0.000 1.067 152 S CB 0.057 63.284 63.200 0.045 0.000 0.864 152 S HN 0.375 nan 8.310 nan 0.000 0.494 153 R N 2.122 122.621 120.500 -0.001 0.000 2.686 153 R HA 0.744 5.104 4.340 0.033 0.000 0.283 153 R C -1.237 175.030 176.300 -0.054 0.000 0.978 153 R CA -0.450 55.603 56.100 -0.077 0.000 0.897 153 R CB 1.998 32.235 30.300 -0.105 0.000 1.192 153 R HN 0.576 nan 8.270 nan 0.000 0.457 154 S N 2.380 118.025 115.700 -0.092 0.000 2.578 154 S HA 0.747 5.237 4.470 0.033 0.000 0.285 154 S C -2.223 172.426 174.600 0.083 0.000 1.126 154 S CA -0.730 57.464 58.200 -0.010 0.000 0.878 154 S CB 0.468 63.699 63.200 0.051 0.000 1.091 154 S HN 0.527 nan 8.310 nan 0.000 0.450 155 W N 3.601 124.778 121.300 -0.205 0.000 3.275 155 W HA 0.554 5.231 4.660 0.028 0.000 0.306 155 W C -2.086 174.354 176.519 -0.131 0.000 1.259 155 W CA -0.915 56.340 57.345 -0.151 0.000 1.194 155 W CB -0.159 29.183 29.460 -0.197 0.000 1.375 155 W HN 0.593 nan 8.180 nan 0.000 0.564 156 N N 2.560 121.267 118.700 0.011 0.000 2.314 156 N HA 0.665 5.425 4.740 0.033 0.000 0.304 156 N C -1.022 174.338 175.510 -0.251 0.000 1.073 156 N CA -0.815 52.186 53.050 -0.082 0.000 0.822 156 N CB 2.779 41.413 38.487 0.245 0.000 1.280 156 N HN 0.334 nan 8.380 nan 0.000 0.489 157 R N 0.978 121.285 120.500 -0.323 0.000 2.604 157 R HA 0.463 4.823 4.340 0.033 0.000 0.281 157 R C -0.927 175.414 176.300 0.069 0.000 1.020 157 R CA -0.674 55.281 56.100 -0.242 0.000 0.899 157 R CB 2.088 32.000 30.300 -0.646 0.000 1.205 157 R HN 0.369 nan 8.270 nan 0.000 0.450 158 L N 4.418 125.772 121.223 0.218 0.000 2.264 158 L HA 0.475 4.836 4.340 0.033 0.000 0.289 158 L C -0.569 176.494 176.870 0.321 0.000 1.044 158 L CA -0.677 54.321 54.840 0.263 0.000 0.807 158 L CB 0.175 42.396 42.059 0.269 0.000 1.192 158 L HN 0.620 nan 8.230 nan 0.000 0.425 159 Y N 0.916 121.332 120.300 0.193 0.000 2.693 159 Y HA 0.823 5.394 4.550 0.036 0.000 0.331 159 Y C -0.568 175.440 175.900 0.181 0.000 1.092 159 Y CA -1.274 56.967 58.100 0.235 0.000 1.131 159 Y CB 1.715 40.314 38.460 0.232 0.000 1.318 159 Y HN 0.253 nan 8.280 nan 0.000 0.510 160 T N 2.126 116.827 114.554 0.245 0.000 3.011 160 T HA 0.363 4.733 4.350 0.033 0.000 0.303 160 T C -1.309 173.582 174.700 0.318 0.000 0.997 160 T CA -0.720 61.462 62.100 0.137 0.000 1.007 160 T CB 0.954 69.872 68.868 0.083 0.000 1.017 160 T HN 0.709 nan 8.240 nan 0.000 0.443 161 R N 3.913 124.610 120.500 0.328 0.000 2.265 161 R HA 0.641 5.001 4.340 0.033 0.000 0.319 161 R C -1.180 175.201 176.300 0.136 0.000 1.006 161 R CA -0.572 55.675 56.100 0.244 0.000 0.880 161 R CB 0.466 30.900 30.300 0.225 0.000 1.077 161 R HN 0.539 nan 8.270 nan 0.000 0.454 162 L N 5.539 126.825 121.223 0.104 0.000 2.349 162 L HA 0.511 4.871 4.340 0.033 0.000 0.278 162 L C -0.367 176.541 176.870 0.063 0.000 0.996 162 L CA -0.517 54.367 54.840 0.073 0.000 0.825 162 L CB 1.955 44.042 42.059 0.047 0.000 1.243 162 L HN 0.548 nan 8.230 nan 0.000 0.412 163 M N 3.489 123.131 119.600 0.070 0.000 2.326 163 M HA 0.794 5.294 4.480 0.033 0.000 0.306 163 M C -1.552 174.822 176.300 0.124 0.000 1.054 163 M CA -0.297 55.049 55.300 0.077 0.000 0.922 163 M CB 2.132 34.763 32.600 0.051 0.000 1.632 163 M HN 0.701 nan 8.290 nan 0.000 0.436 164 A N 4.170 127.092 122.820 0.171 0.000 2.454 164 A HA 0.828 5.168 4.320 0.033 0.000 0.302 164 A C -1.319 176.522 177.584 0.429 0.000 1.079 164 A CA -0.627 51.590 52.037 0.299 0.000 0.731 164 A CB 1.822 21.026 19.000 0.340 0.000 1.299 164 A HN 0.879 nan 8.150 nan 0.000 0.413 165 E N -0.173 120.272 120.200 0.408 0.000 2.299 165 E HA 0.521 4.892 4.350 0.033 0.000 0.265 165 E C -1.272 175.347 176.600 0.032 0.000 0.911 165 E CA -0.693 55.885 56.400 0.295 0.000 0.789 165 E CB 2.357 32.178 29.700 0.202 0.000 1.246 165 E HN 0.642 nan 8.360 nan 0.000 0.427 166 N N 0.793 119.375 118.700 -0.197 0.000 2.793 166 N HA 0.256 5.016 4.740 0.033 0.000 0.251 166 N C 0.019 175.464 175.510 -0.108 0.000 1.308 166 N CA 0.378 53.144 53.050 -0.474 0.000 0.781 166 N CB 0.744 38.327 38.487 -1.506 0.000 1.439 166 N HN 0.728 nan 8.380 nan 0.000 0.562 167 G N 2.871 111.652 108.800 -0.032 0.000 2.602 167 G HA2 -0.435 3.545 3.960 0.033 0.000 0.310 167 G HA3 -0.435 3.545 3.960 0.033 0.000 0.310 167 G C 0.501 175.433 174.900 0.053 0.000 1.183 167 G CA 0.824 45.936 45.100 0.020 0.000 0.979 167 G HN 0.651 nan 8.290 nan 0.000 0.545 168 N N 0.321 119.024 118.700 0.005 0.000 2.398 168 N HA 0.220 4.980 4.740 0.033 0.000 0.188 168 N C 0.119 175.577 175.510 -0.086 0.000 1.122 168 N CA -0.000 52.945 53.050 -0.176 0.000 0.866 168 N CB 0.173 38.319 38.487 -0.567 0.000 0.970 168 N HN 0.465 nan 8.380 nan 0.000 0.462 169 W N 1.319 122.748 121.300 0.215 0.000 2.376 169 W HA 0.543 5.203 4.660 -0.001 0.000 0.322 169 W C -0.265 176.367 176.519 0.189 0.000 1.160 169 W CA -0.699 56.813 57.345 0.278 0.000 1.218 169 W CB 0.870 30.480 29.460 0.251 0.000 1.205 169 W HN -0.170 nan 8.180 nan 0.000 0.559 170 L N 3.488 124.913 121.223 0.336 0.000 2.436 170 L HA 0.787 5.147 4.340 0.033 0.000 0.268 170 L C -1.584 175.426 176.870 0.234 0.000 0.974 170 L CA -0.742 54.150 54.840 0.087 0.000 0.826 170 L CB 1.562 43.231 42.059 -0.651 0.000 1.291 170 L HN 0.202 nan 8.230 nan 0.000 0.406 171 V N 4.113 124.183 119.914 0.261 0.000 2.638 171 V HA 0.543 4.684 4.120 0.033 0.000 0.306 171 V C -0.831 175.303 176.094 0.066 0.000 1.052 171 V CA -0.506 61.875 62.300 0.135 0.000 0.885 171 V CB 1.998 33.821 31.823 -0.000 0.000 0.999 171 V HN 0.809 nan 8.190 nan 0.000 0.424 172 E N 2.876 123.106 120.200 0.051 0.000 2.272 172 E HA 0.761 5.132 4.350 0.033 0.000 0.269 172 E C -2.023 174.619 176.600 0.070 0.000 0.877 172 E CA -0.481 55.948 56.400 0.049 0.000 0.755 172 E CB 2.563 32.284 29.700 0.035 0.000 1.192 172 E HN 0.439 nan 8.360 nan 0.000 0.422 173 V N 4.266 124.226 119.914 0.077 0.000 2.577 173 V HA 0.366 4.506 4.120 0.033 0.000 0.303 173 V C -0.515 175.662 176.094 0.139 0.000 1.042 173 V CA -0.736 61.630 62.300 0.111 0.000 0.872 173 V CB 1.887 33.746 31.823 0.060 0.000 0.998 173 V HN 0.598 nan 8.190 nan 0.000 0.423 174 K N 6.389 126.902 120.400 0.187 0.000 2.753 174 K HA 0.400 4.740 4.320 0.033 0.000 0.185 174 K C -2.755 173.992 176.600 0.245 0.000 1.071 174 K CA -1.579 54.858 56.287 0.251 0.000 0.999 174 K CB 1.697 34.366 32.500 0.281 0.000 1.244 174 K HN 0.427 nan 8.250 nan 0.000 0.594 175 P HA 0.151 nan 4.420 nan 0.000 0.274 175 P C -1.081 176.373 177.300 0.257 0.000 1.231 175 P CA -0.136 62.996 63.100 0.054 0.000 0.790 175 P CB 0.347 32.072 31.700 0.043 0.000 0.951 176 W N 1.375 122.837 121.300 0.271 0.000 3.042 176 W HA 0.647 5.324 4.660 0.028 0.000 0.342 176 W C -2.357 174.348 176.519 0.311 0.000 1.240 176 W CA -1.382 56.110 57.345 0.246 0.000 1.166 176 W CB 0.499 30.041 29.460 0.136 0.000 1.469 176 W HN 0.346 nan 8.180 nan 0.000 0.579 177 Y N 1.764 122.350 120.300 0.476 0.000 2.338 177 Y HA 0.583 5.152 4.550 0.032 0.000 0.333 177 Y C -0.728 175.360 175.900 0.314 0.000 0.968 177 Y CA -1.358 56.959 58.100 0.361 0.000 1.123 177 Y CB 1.638 40.223 38.460 0.208 0.000 1.165 177 Y HN 0.424 nan 8.280 nan 0.000 0.452 178 V N 7.757 127.603 119.914 -0.115 0.000 2.485 178 V HA 0.169 4.309 4.120 0.033 0.000 0.287 178 V C 0.016 175.880 176.094 -0.383 0.000 1.022 178 V CA 0.068 62.275 62.300 -0.155 0.000 1.067 178 V CB 0.309 32.188 31.823 0.092 0.000 0.967 178 V HN 0.600 nan 8.190 nan 0.000 0.479 179 V N 3.090 122.918 119.914 -0.143 0.000 2.919 179 V HA 1.104 5.244 4.120 0.033 0.000 0.316 179 V C 0.568 176.683 176.094 0.036 0.000 1.077 179 V CA 0.174 62.443 62.300 -0.053 0.000 0.977 179 V CB 0.929 32.806 31.823 0.090 0.000 1.039 179 V HN 1.438 nan 8.190 nan 0.000 0.441 180 G N 1.917 110.748 108.800 0.052 0.000 2.539 180 G HA2 -0.248 3.732 3.960 0.033 0.000 0.256 180 G HA3 -0.248 3.732 3.960 0.033 0.000 0.256 180 G C -0.176 174.764 174.900 0.066 0.000 1.233 180 G CA 0.390 45.532 45.100 0.069 0.000 0.936 180 G HN 1.278 nan 8.290 nan 0.000 0.571 181 N N 0.726 119.472 118.700 0.077 0.000 2.492 181 N HA 0.559 5.319 4.740 0.033 0.000 0.289 181 N C 0.580 176.137 175.510 0.078 0.000 1.133 181 N CA 0.564 53.655 53.050 0.068 0.000 0.961 181 N CB 1.226 39.749 38.487 0.059 0.000 1.186 181 N HN 1.153 nan 8.380 nan 0.000 0.493 182 T N -1.366 113.220 114.554 0.053 0.000 3.633 182 T HA 0.212 4.582 4.350 0.033 0.000 0.278 182 T C -0.280 174.417 174.700 -0.005 0.000 0.991 182 T CA -0.596 61.521 62.100 0.028 0.000 1.036 182 T CB -0.062 68.817 68.868 0.019 0.000 1.148 182 T HN 0.267 nan 8.240 nan 0.000 0.501 183 D N 1.752 122.159 120.400 0.011 0.000 2.348 183 D HA -0.024 4.636 4.640 0.033 0.000 0.216 183 D C 1.145 177.441 176.300 -0.006 0.000 0.970 183 D CA 0.620 54.624 54.000 0.007 0.000 0.889 183 D CB 0.185 40.996 40.800 0.018 0.000 0.912 183 D HN 0.494 nan 8.370 nan 0.000 0.524 184 D N 0.286 120.670 120.400 -0.026 0.000 2.271 184 D HA -0.015 4.645 4.640 0.033 0.000 0.206 184 D C 0.450 176.701 176.300 -0.082 0.000 0.967 184 D CA 0.552 54.527 54.000 -0.041 0.000 0.867 184 D CB 0.110 40.882 40.800 -0.047 0.000 0.960 184 D HN 0.365 nan 8.370 nan 0.000 0.509 185 N N -0.048 118.560 118.700 -0.153 0.000 2.697 185 N HA 0.136 4.896 4.740 0.033 0.000 0.253 185 N C -2.586 172.819 175.510 -0.175 0.000 1.604 185 N CA -0.998 51.888 53.050 -0.273 0.000 0.772 185 N CB 1.662 39.629 38.487 -0.866 0.000 1.267 185 N HN -0.205 nan 8.380 nan 0.000 0.510 186 P HA -0.174 nan 4.420 nan 0.000 0.217 186 P C 0.447 177.750 177.300 0.005 0.000 1.148 186 P CA 1.682 64.780 63.100 -0.003 0.000 0.834 186 P CB 0.126 31.840 31.700 0.023 0.000 0.783 187 D N -1.927 118.500 120.400 0.045 0.000 2.538 187 D HA 0.042 4.702 4.640 0.033 0.000 0.231 187 D C 1.373 177.731 176.300 0.096 0.000 1.229 187 D CA -0.478 53.553 54.000 0.050 0.000 0.828 187 D CB -1.033 39.800 40.800 0.055 0.000 1.035 187 D HN 0.164 nan 8.370 nan 0.000 0.495 188 I N 0.524 121.065 120.570 -0.048 0.000 2.264 188 I HA -0.268 3.922 4.170 0.033 0.000 0.248 188 I C 2.008 178.004 176.117 -0.202 0.000 1.111 188 I CA 1.420 62.596 61.300 -0.207 0.000 1.382 188 I CB 0.081 37.549 38.000 -0.886 0.000 1.060 188 I HN 0.027 nan 8.210 nan 0.000 0.418 189 T N 0.199 114.647 114.554 -0.178 0.000 2.962 189 T HA -0.238 4.132 4.350 0.033 0.000 0.270 189 T C 1.912 176.469 174.700 -0.238 0.000 1.088 189 T CA 1.718 63.740 62.100 -0.131 0.000 1.127 189 T CB -0.301 68.579 68.868 0.020 0.000 0.883 189 T HN 0.467 nan 8.240 nan 0.000 0.493 190 K N -0.968 119.291 120.400 -0.236 0.000 2.148 190 K HA -0.096 4.244 4.320 0.033 0.000 0.204 190 K C 1.438 177.716 176.600 -0.537 0.000 1.050 190 K CA 1.439 57.483 56.287 -0.405 0.000 0.942 190 K CB -0.165 32.008 32.500 -0.545 0.000 0.724 190 K HN 0.517 nan 8.250 nan 0.000 0.446 191 Y N -0.688 119.470 120.300 -0.237 0.000 2.503 191 Y HA 0.125 4.693 4.550 0.030 0.000 0.277 191 Y C 2.201 178.043 175.900 -0.097 0.000 1.102 191 Y CA 0.018 57.980 58.100 -0.231 0.000 1.261 191 Y CB 0.289 38.611 38.460 -0.231 0.000 1.096 191 Y HN -0.047 nan 8.280 nan 0.000 0.546 192 M N -0.726 118.894 119.600 0.032 0.000 2.299 192 M HA 0.283 4.783 4.480 0.033 0.000 0.264 192 M C 1.229 177.570 176.300 0.069 0.000 1.095 192 M CA 1.342 56.709 55.300 0.111 0.000 1.165 192 M CB -0.696 31.985 32.600 0.135 0.000 1.349 192 M HN 0.356 nan 8.290 nan 0.000 0.446 193 G N -0.414 108.306 108.800 -0.133 0.000 2.500 193 G HA2 -0.229 3.751 3.960 0.033 0.000 0.209 193 G HA3 -0.229 3.751 3.960 0.033 0.000 0.209 193 G C -0.627 174.024 174.900 -0.415 0.000 1.283 193 G CA -0.420 44.437 45.100 -0.405 0.000 0.960 193 G HN 0.396 nan 8.290 nan 0.000 0.528 194 Y N 0.134 120.304 120.300 -0.217 0.000 2.557 194 Y HA 0.529 5.099 4.550 0.034 0.000 0.247 194 Y C 0.559 175.680 175.900 -1.298 0.000 1.164 194 Y CA 0.334 58.115 58.100 -0.532 0.000 1.218 194 Y CB 0.729 39.100 38.460 -0.148 0.000 1.210 194 Y HN 0.897 nan 8.280 nan 0.000 0.529 195 Y N -1.454 118.054 120.300 -1.321 0.000 2.624 195 Y HA 0.578 5.148 4.550 0.033 0.000 0.334 195 Y C -1.561 173.974 175.900 -0.608 0.000 1.155 195 Y CA -2.271 55.164 58.100 -1.109 0.000 1.046 195 Y CB 1.014 39.227 38.460 -0.412 0.000 1.316 195 Y HN -0.121 nan 8.280 nan 0.000 0.457 196 Q N 2.260 121.895 119.800 -0.275 0.000 2.365 196 Q HA 0.707 5.068 4.340 0.033 0.000 0.269 196 Q C -2.347 173.708 176.000 0.091 0.000 1.061 196 Q CA -1.188 54.594 55.803 -0.035 0.000 0.816 196 Q CB 2.523 31.426 28.738 0.275 0.000 1.325 196 Q HN 0.894 nan 8.270 nan 0.000 0.446 197 L N 2.969 124.236 121.223 0.074 0.000 2.356 197 L HA 0.568 4.929 4.340 0.033 0.000 0.277 197 L C -1.624 175.310 176.870 0.107 0.000 0.996 197 L CA -0.096 54.828 54.840 0.139 0.000 0.822 197 L CB 1.703 43.878 42.059 0.194 0.000 1.256 197 L HN 0.570 nan 8.230 nan 0.000 0.413 198 K N 6.208 126.668 120.400 0.100 0.000 2.270 198 K HA 0.656 4.996 4.320 0.033 0.000 0.255 198 K C -1.344 175.316 176.600 0.101 0.000 0.936 198 K CA -0.770 55.571 56.287 0.090 0.000 0.809 198 K CB 2.073 34.611 32.500 0.065 0.000 1.131 198 K HN 0.456 nan 8.250 nan 0.000 0.427 199 I N 2.030 122.677 120.570 0.129 0.000 2.447 199 I HA 0.352 4.542 4.170 0.033 0.000 0.287 199 I C 0.315 176.540 176.117 0.180 0.000 1.023 199 I CA -0.558 60.865 61.300 0.205 0.000 1.083 199 I CB 1.330 39.498 38.000 0.279 0.000 1.245 199 I HN 0.681 nan 8.210 nan 0.000 0.434 200 G N 5.029 113.899 108.800 0.117 0.000 2.432 200 G HA2 0.595 4.575 3.960 0.033 0.000 0.331 200 G HA3 0.595 4.575 3.960 0.033 0.000 0.331 200 G C -2.131 172.882 174.900 0.187 0.000 1.170 200 G CA -0.380 44.741 45.100 0.036 0.000 0.943 200 G HN 0.441 nan 8.290 nan 0.000 0.483 201 Y N 0.825 121.199 120.300 0.123 0.000 2.396 201 Y HA 0.403 4.971 4.550 0.030 0.000 0.332 201 Y C -0.830 175.072 175.900 0.004 0.000 1.034 201 Y CA -1.045 57.007 58.100 -0.080 0.000 1.057 201 Y CB 1.841 40.031 38.460 -0.450 0.000 1.220 201 Y HN 0.545 nan 8.280 nan 0.000 0.440 202 H N 7.283 125.840 119.070 -0.856 0.000 2.818 202 H HA 0.262 4.843 4.556 0.041 0.000 0.269 202 H C -1.120 173.792 175.328 -0.694 0.000 1.277 202 H CA -0.280 55.341 56.048 -0.712 0.000 1.290 202 H CB 0.807 30.097 29.762 -0.787 0.000 1.479 202 H HN 0.601 nan 8.280 nan 0.000 0.507 203 L N 4.565 125.669 121.223 -0.198 0.000 2.328 203 L HA 0.264 4.624 4.340 0.033 0.000 0.280 203 L C 1.080 177.986 176.870 0.061 0.000 1.111 203 L CA 0.847 55.699 54.840 0.019 0.000 0.909 203 L CB -0.302 41.860 42.059 0.172 0.000 1.277 203 L HN 0.896 nan 8.230 nan 0.000 0.433 204 G N 4.095 112.906 108.800 0.019 0.000 2.591 204 G HA2 -0.380 3.600 3.960 0.033 0.000 0.298 204 G HA3 -0.380 3.600 3.960 0.033 0.000 0.298 204 G C 0.616 175.556 174.900 0.068 0.000 1.195 204 G CA 0.468 45.589 45.100 0.035 0.000 0.989 204 G HN 0.519 nan 8.290 nan 0.000 0.551 205 D N 1.981 122.438 120.400 0.095 0.000 2.339 205 D HA 0.476 5.136 4.640 0.033 0.000 0.217 205 D C 1.313 177.611 176.300 -0.004 0.000 1.050 205 D CA 0.939 54.936 54.000 -0.005 0.000 0.856 205 D CB 0.047 40.706 40.800 -0.234 0.000 0.922 205 D HN 0.803 nan 8.370 nan 0.000 0.518 206 A N 0.518 123.454 122.820 0.193 0.000 2.363 206 A HA 0.453 4.793 4.320 0.033 0.000 0.270 206 A C -0.011 177.558 177.584 -0.026 0.000 1.121 206 A CA -0.290 51.880 52.037 0.221 0.000 0.800 206 A CB 0.878 20.055 19.000 0.295 0.000 1.052 206 A HN -0.037 nan 8.150 nan 0.000 0.493 207 V N 4.258 124.139 119.914 -0.056 0.000 2.384 207 V HA 0.323 4.463 4.120 0.033 0.000 0.287 207 V C -0.120 176.006 176.094 0.054 0.000 1.020 207 V CA -0.246 61.978 62.300 -0.126 0.000 0.850 207 V CB 1.079 32.796 31.823 -0.177 0.000 0.987 207 V HN 0.754 nan 8.190 nan 0.000 0.436 208 L N 4.734 126.017 121.223 0.100 0.000 2.325 208 L HA 0.783 5.144 4.340 0.033 0.000 0.279 208 L C 0.190 177.155 176.870 0.159 0.000 1.054 208 L CA -0.082 54.840 54.840 0.137 0.000 0.804 208 L CB 1.881 44.035 42.059 0.160 0.000 1.200 208 L HN 0.802 nan 8.230 nan 0.000 0.436 209 S N 1.198 116.984 115.700 0.143 0.000 2.536 209 S HA 0.873 5.364 4.470 0.033 0.000 0.271 209 S C -0.932 173.743 174.600 0.124 0.000 1.134 209 S CA -0.816 57.470 58.200 0.143 0.000 0.897 209 S CB 2.216 65.502 63.200 0.144 0.000 1.094 209 S HN 0.753 nan 8.310 nan 0.000 0.473 210 A N 1.833 124.728 122.820 0.125 0.000 2.359 210 A HA 0.815 5.155 4.320 0.033 0.000 0.303 210 A C -0.691 176.950 177.584 0.096 0.000 1.066 210 A CA -0.727 51.371 52.037 0.102 0.000 0.730 210 A CB 1.352 20.422 19.000 0.116 0.000 1.211 210 A HN 0.826 nan 8.150 nan 0.000 0.439 211 K N 2.436 122.882 120.400 0.077 0.000 2.579 211 K HA 0.607 4.947 4.320 0.033 0.000 0.250 211 K C -0.338 176.293 176.600 0.052 0.000 0.952 211 K CA -0.210 56.128 56.287 0.086 0.000 0.857 211 K CB 1.617 34.191 32.500 0.124 0.000 1.123 211 K HN 1.026 nan 8.250 nan 0.000 0.433 212 G N 2.524 111.353 108.800 0.048 0.000 2.690 212 G HA2 0.462 4.442 3.960 0.033 0.000 0.291 212 G HA3 0.462 4.442 3.960 0.033 0.000 0.291 212 G C -1.869 173.017 174.900 -0.024 0.000 1.403 212 G CA -0.655 44.455 45.100 0.015 0.000 0.864 212 G HN 0.540 nan 8.290 nan 0.000 0.480 213 Q N -0.632 119.148 119.800 -0.033 0.000 2.340 213 Q HA 0.639 4.999 4.340 0.033 0.000 0.276 213 Q C -2.380 173.589 176.000 -0.051 0.000 1.048 213 Q CA -1.145 54.546 55.803 -0.187 0.000 0.832 213 Q CB 2.957 31.642 28.738 -0.088 0.000 1.373 213 Q HN 0.642 nan 8.270 nan 0.000 0.409 214 Y N 1.666 121.745 120.300 -0.368 0.000 2.442 214 Y HA 0.390 4.965 4.550 0.042 0.000 0.330 214 Y C -1.925 173.708 175.900 -0.445 0.000 1.100 214 Y CA -0.836 57.117 58.100 -0.246 0.000 1.034 214 Y CB 2.100 40.497 38.460 -0.105 0.000 1.285 214 Y HN 0.863 nan 8.280 nan 0.000 0.440 215 N N 5.988 124.120 118.700 -0.946 0.000 2.457 215 N HA 0.150 4.910 4.740 0.033 0.000 0.250 215 N C 0.575 175.480 175.510 -1.008 0.000 0.982 215 N CA -0.506 51.998 53.050 -0.909 0.000 0.941 215 N CB 0.495 38.676 38.487 -0.509 0.000 1.120 215 N HN 0.821 nan 8.380 nan 0.000 0.505 216 W N 3.053 124.154 121.300 -0.331 0.000 2.355 216 W HA -0.128 4.549 4.660 0.028 0.000 0.309 216 W C 1.203 177.659 176.519 -0.106 0.000 1.206 216 W CA 0.553 57.804 57.345 -0.157 0.000 1.284 216 W CB -0.983 28.517 29.460 0.067 0.000 1.145 216 W HN 0.613 nan 8.180 nan 0.000 0.502 217 N N -0.148 118.670 118.700 0.197 0.000 2.348 217 N HA -0.152 4.608 4.740 0.033 0.000 0.185 217 N C 1.601 177.123 175.510 0.021 0.000 1.019 217 N CA 2.187 55.312 53.050 0.124 0.000 0.880 217 N CB -0.262 38.316 38.487 0.151 0.000 0.965 217 N HN 0.217 nan 8.380 nan 0.000 0.437 218 T N -5.205 109.308 114.554 -0.069 0.000 2.964 218 T HA 0.320 4.690 4.350 0.033 0.000 0.249 218 T C 1.521 176.096 174.700 -0.209 0.000 1.000 218 T CA 0.399 62.460 62.100 -0.065 0.000 0.992 218 T CB 0.504 69.375 68.868 0.004 0.000 1.087 218 T HN 0.176 nan 8.240 nan 0.000 0.489 219 G N 0.848 109.470 108.800 -0.298 0.000 2.143 219 G HA2 -0.215 3.765 3.960 0.033 0.000 0.249 219 G HA3 -0.215 3.765 3.960 0.033 0.000 0.249 219 G C -0.237 174.478 174.900 -0.308 0.000 0.981 219 G CA 0.259 45.203 45.100 -0.260 0.000 0.665 219 G HN 0.653 nan 8.290 nan 0.000 0.528 220 Y N -0.106 120.029 120.300 -0.275 0.000 2.457 220 Y HA 0.673 5.241 4.550 0.031 0.000 0.333 220 Y C 0.980 176.831 175.900 -0.081 0.000 1.119 220 Y CA 0.283 58.273 58.100 -0.183 0.000 1.143 220 Y CB 2.186 40.400 38.460 -0.410 0.000 1.230 220 Y HN 0.647 nan 8.280 nan 0.000 0.469 221 G N -0.619 108.392 108.800 0.351 0.000 2.325 221 G HA2 0.499 4.479 3.960 0.033 0.000 0.295 221 G HA3 0.499 4.479 3.960 0.033 0.000 0.295 221 G C -1.278 173.829 174.900 0.345 0.000 1.274 221 G CA -0.142 45.149 45.100 0.318 0.000 0.857 221 G HN 0.975 nan 8.290 nan 0.000 0.499 222 G N -1.547 107.382 108.800 0.215 0.000 2.732 222 G HA2 0.895 4.876 3.960 0.033 0.000 0.296 222 G HA3 0.895 4.876 3.960 0.033 0.000 0.296 222 G C -0.788 174.035 174.900 -0.128 0.000 1.448 222 G CA 0.642 45.785 45.100 0.071 0.000 0.911 222 G HN 1.912 nan 8.290 nan 0.000 0.528 223 A N 0.450 123.055 122.820 -0.359 0.000 2.430 223 A HA 0.948 5.288 4.320 0.033 0.000 0.300 223 A C -0.662 176.602 177.584 -0.535 0.000 1.124 223 A CA -0.693 51.156 52.037 -0.313 0.000 0.766 223 A CB 2.142 21.047 19.000 -0.159 0.000 1.328 223 A HN 0.769 nan 8.150 nan 0.000 0.424 224 E N 1.153 121.212 120.200 -0.236 0.000 2.317 224 E HA 0.467 4.837 4.350 0.033 0.000 0.270 224 E C -1.909 174.692 176.600 0.002 0.000 0.899 224 E CA -0.492 55.849 56.400 -0.098 0.000 0.814 224 E CB 0.908 30.666 29.700 0.097 0.000 1.296 224 E HN 0.476 nan 8.360 nan 0.000 0.404 225 L N 2.326 123.545 121.223 -0.006 0.000 2.375 225 L HA 0.822 5.182 4.340 0.033 0.000 0.268 225 L C 0.580 177.452 176.870 0.004 0.000 1.058 225 L CA -0.255 54.591 54.840 0.011 0.000 0.803 225 L CB 1.825 43.880 42.059 -0.007 0.000 1.212 225 L HN 0.608 nan 8.230 nan 0.000 0.451 226 G N 1.203 110.018 108.800 0.026 0.000 2.759 226 G HA2 0.583 4.563 3.960 0.033 0.000 0.297 226 G HA3 0.583 4.563 3.960 0.033 0.000 0.297 226 G C -2.452 172.476 174.900 0.046 0.000 1.434 226 G CA -0.393 44.709 45.100 0.004 0.000 0.980 226 G HN 0.471 nan 8.290 nan 0.000 0.531 227 L N 1.916 123.131 121.223 -0.014 0.000 2.409 227 L HA 0.860 5.220 4.340 0.033 0.000 0.272 227 L C -0.109 176.846 176.870 0.142 0.000 0.980 227 L CA -0.556 54.321 54.840 0.061 0.000 0.826 227 L CB 2.102 44.170 42.059 0.015 0.000 1.268 227 L HN 0.849 nan 8.230 nan 0.000 0.407 228 S N 3.616 119.439 115.700 0.205 0.000 2.548 228 S HA 0.799 5.289 4.470 0.033 0.000 0.286 228 S C -1.308 173.428 174.600 0.226 0.000 1.098 228 S CA -0.604 57.742 58.200 0.242 0.000 0.930 228 S CB 1.739 65.083 63.200 0.240 0.000 1.070 228 S HN 0.635 nan 8.310 nan 0.000 0.480 229 Y N 1.787 122.123 120.300 0.060 0.000 2.504 229 Y HA 0.601 5.168 4.550 0.028 0.000 0.344 229 Y C -2.842 173.077 175.900 0.032 0.000 1.023 229 Y CA -1.874 56.244 58.100 0.031 0.000 1.020 229 Y CB 2.550 41.025 38.460 0.025 0.000 1.282 229 Y HN 0.590 nan 8.280 nan 0.000 0.454 230 P HA 0.154 nan 4.420 nan 0.000 0.275 230 P C -0.001 177.248 177.300 -0.085 0.000 1.227 230 P CA 0.117 63.075 63.100 -0.236 0.000 0.781 230 P CB 1.672 33.178 31.700 -0.324 0.000 0.906 231 I N 0.679 121.248 120.570 -0.002 0.000 3.445 231 I HA 0.065 4.255 4.170 0.033 0.000 0.288 231 I C 1.499 177.620 176.117 0.006 0.000 1.198 231 I CA 1.125 62.449 61.300 0.040 0.000 1.417 231 I CB -0.629 37.405 38.000 0.057 0.000 1.205 231 I HN 0.430 nan 8.210 nan 0.000 0.448 232 T N -2.658 111.887 114.554 -0.015 0.000 2.696 232 T HA 0.370 4.740 4.350 0.033 0.000 0.291 232 T C 0.530 175.182 174.700 -0.079 0.000 1.095 232 T CA -0.544 61.539 62.100 -0.028 0.000 1.026 232 T CB 2.390 71.265 68.868 0.011 0.000 1.390 232 T HN -0.279 nan 8.240 nan 0.000 0.513 233 K N -0.676 119.648 120.400 -0.125 0.000 2.362 233 K HA 0.101 4.442 4.320 0.033 0.000 0.200 233 K C 1.095 177.445 176.600 -0.417 0.000 1.046 233 K CA 1.322 57.440 56.287 -0.282 0.000 0.952 233 K CB -0.326 31.958 32.500 -0.359 0.000 0.753 233 K HN 0.733 nan 8.250 nan 0.000 0.466 234 H N -2.486 116.574 119.070 -0.017 0.000 3.233 234 H HA 0.289 4.865 4.556 0.033 0.000 0.263 234 H C -1.076 174.250 175.328 -0.004 0.000 1.168 234 H CA -0.446 55.596 56.048 -0.010 0.000 1.159 234 H CB 1.307 31.065 29.762 -0.007 0.000 1.593 234 H HN -0.196 nan 8.280 nan 0.000 0.580 235 V N 1.359 121.322 119.914 0.081 0.000 2.709 235 V HA 0.477 4.617 4.120 0.033 0.000 0.308 235 V C -0.431 175.685 176.094 0.037 0.000 1.062 235 V CA -0.922 61.417 62.300 0.064 0.000 0.901 235 V CB 2.441 34.304 31.823 0.067 0.000 1.003 235 V HN 0.201 nan 8.190 nan 0.000 0.425 236 R N 3.208 123.738 120.500 0.050 0.000 2.686 236 R HA 0.672 5.032 4.340 0.033 0.000 0.286 236 R C -1.186 175.182 176.300 0.114 0.000 0.969 236 R CA -0.837 55.297 56.100 0.057 0.000 0.898 236 R CB 2.294 32.616 30.300 0.037 0.000 1.183 236 R HN 0.545 nan 8.270 nan 0.000 0.456 237 L N 2.386 123.695 121.223 0.144 0.000 2.417 237 L HA 0.302 4.662 4.340 0.033 0.000 0.268 237 L C -0.770 176.241 176.870 0.235 0.000 1.158 237 L CA -0.047 54.894 54.840 0.169 0.000 0.819 237 L CB 0.400 42.550 42.059 0.152 0.000 1.112 237 L HN 0.588 nan 8.230 nan 0.000 0.458 238 Y N 1.248 121.574 120.300 0.042 0.000 2.482 238 Y HA 0.410 4.978 4.550 0.029 0.000 0.334 238 Y C -0.957 174.937 175.900 -0.009 0.000 1.091 238 Y CA -0.766 57.338 58.100 0.006 0.000 1.027 238 Y CB 2.035 40.479 38.460 -0.027 0.000 1.306 238 Y HN 0.502 nan 8.280 nan 0.000 0.446 239 T N 5.989 120.178 114.554 -0.608 0.000 2.893 239 T HA 0.432 4.802 4.350 0.033 0.000 0.293 239 T C -1.489 172.735 174.700 -0.792 0.000 1.027 239 T CA -0.774 60.998 62.100 -0.546 0.000 0.988 239 T CB 1.877 70.604 68.868 -0.234 0.000 1.043 239 T HN 0.647 nan 8.240 nan 0.000 0.461 240 Q N 1.626 121.094 119.800 -0.553 0.000 2.397 240 Q HA 0.725 5.085 4.340 0.033 0.000 0.275 240 Q C -1.994 173.934 176.000 -0.121 0.000 1.090 240 Q CA -0.812 54.772 55.803 -0.366 0.000 0.809 240 Q CB 2.104 30.649 28.738 -0.321 0.000 1.362 240 Q HN 0.507 nan 8.270 nan 0.000 0.431 241 V N 3.553 123.442 119.914 -0.042 0.000 2.447 241 V HA 0.309 4.449 4.120 0.033 0.000 0.292 241 V C -1.347 174.788 176.094 0.068 0.000 1.021 241 V CA -0.771 61.539 62.300 0.017 0.000 0.850 241 V CB 1.116 32.931 31.823 -0.013 0.000 1.005 241 V HN 0.729 nan 8.190 nan 0.000 0.426 242 Y N 2.996 123.318 120.300 0.037 0.000 2.361 242 Y HA 0.733 5.324 4.550 0.069 0.000 0.332 242 Y C 0.300 176.222 175.900 0.037 0.000 1.101 242 Y CA -0.137 58.000 58.100 0.061 0.000 1.137 242 Y CB 2.015 40.538 38.460 0.106 0.000 1.207 242 Y HN 0.609 nan 8.280 nan 0.000 0.463 243 S N 3.741 119.328 115.700 -0.188 0.000 2.689 243 S HA 0.748 5.238 4.470 0.033 0.000 0.274 243 S C -0.534 174.024 174.600 -0.070 0.000 1.176 243 S CA 0.326 58.514 58.200 -0.019 0.000 1.014 243 S CB 0.351 63.522 63.200 -0.049 0.000 1.071 243 S HN 1.537 nan 8.310 nan 0.000 0.478 244 G N 3.300 112.160 108.800 0.101 0.000 2.270 244 G HA2 0.085 4.065 3.960 0.033 0.000 0.268 244 G HA3 0.085 4.065 3.960 0.033 0.000 0.268 244 G C -1.872 173.097 174.900 0.115 0.000 1.312 244 G CA -0.812 44.349 45.100 0.101 0.000 1.050 244 G HN 0.621 nan 8.290 nan 0.000 0.474 245 Y N 0.622 121.056 120.300 0.224 0.000 2.316 245 Y HA 0.440 5.008 4.550 0.030 0.000 0.324 245 Y C 1.550 177.568 175.900 0.197 0.000 1.267 245 Y CA 1.179 59.372 58.100 0.155 0.000 1.311 245 Y CB 1.376 39.923 38.460 0.145 0.000 1.267 245 Y HN 2.027 nan 8.280 nan 0.000 0.516 246 G N 1.214 110.140 108.800 0.210 0.000 2.273 246 G HA2 -0.354 3.626 3.960 0.033 0.000 0.280 246 G HA3 -0.354 3.626 3.960 0.033 0.000 0.280 246 G C 0.970 175.896 174.900 0.042 0.000 1.047 246 G CA 0.675 45.851 45.100 0.126 0.000 0.869 246 G HN 0.825 nan 8.290 nan 0.000 0.502 247 E N -0.191 119.877 120.200 -0.219 0.000 2.110 247 E HA -0.015 4.355 4.350 0.033 0.000 0.193 247 E C 1.538 177.951 176.600 -0.311 0.000 0.988 247 E CA 1.480 57.499 56.400 -0.635 0.000 0.804 247 E CB -0.020 29.103 29.700 -0.962 0.000 0.745 247 E HN 0.941 nan 8.360 nan 0.000 0.458 248 S N -1.981 113.480 115.700 -0.398 0.000 2.661 248 S HA 0.294 4.784 4.470 0.033 0.000 0.285 248 S C 0.900 175.371 174.600 -0.214 0.000 1.138 248 S CA -0.909 57.058 58.200 -0.389 0.000 0.855 248 S CB 1.063 63.660 63.200 -1.005 0.000 1.136 248 S HN 0.156 nan 8.310 nan 0.000 0.484 249 L N 0.445 121.581 121.223 -0.144 0.000 1.994 249 L HA -0.024 4.336 4.340 0.033 0.000 0.208 249 L C 2.437 179.272 176.870 -0.058 0.000 1.071 249 L CA 1.297 56.063 54.840 -0.122 0.000 0.745 249 L CB -0.545 41.446 42.059 -0.113 0.000 0.892 249 L HN 0.753 nan 8.230 nan 0.000 0.431 250 I N -0.111 120.393 120.570 -0.111 0.000 2.567 250 I HA -0.240 3.951 4.170 0.033 0.000 0.257 250 I C 0.658 176.664 176.117 -0.184 0.000 1.184 250 I CA 1.532 62.764 61.300 -0.113 0.000 1.451 250 I CB -0.254 37.655 38.000 -0.150 0.000 1.089 250 I HN 0.193 nan 8.210 nan 0.000 0.441 251 D N -1.463 118.792 120.400 -0.242 0.000 2.755 251 D HA 0.049 4.709 4.640 0.033 0.000 0.257 251 D C 1.228 177.443 176.300 -0.143 0.000 1.291 251 D CA -0.062 53.785 54.000 -0.254 0.000 0.836 251 D CB -0.161 40.428 40.800 -0.351 0.000 1.059 251 D HN 0.460 nan 8.370 nan 0.000 0.486 252 Y N 0.844 120.997 120.300 -0.246 0.000 2.263 252 Y HA -0.035 4.534 4.550 0.031 0.000 0.292 252 Y C 0.949 176.626 175.900 -0.372 0.000 1.130 252 Y CA 0.978 58.924 58.100 -0.257 0.000 1.179 252 Y CB -0.741 37.533 38.460 -0.310 0.000 0.998 252 Y HN -0.040 nan 8.280 nan 0.000 0.532 253 N N -0.737 117.207 118.700 -1.260 0.000 2.451 253 N HA 0.136 4.896 4.740 0.033 0.000 0.264 253 N C -1.123 174.114 175.510 -0.455 0.000 1.167 253 N CA -0.355 51.787 53.050 -1.512 0.000 0.898 253 N CB -0.146 37.231 38.487 -1.851 0.000 1.176 253 N HN 0.297 nan 8.380 nan 0.000 0.507 254 F N 1.260 120.995 119.950 -0.358 0.000 2.557 254 F HA 0.366 4.912 4.527 0.032 0.000 0.316 254 F C -1.058 174.411 175.800 -0.553 0.000 1.141 254 F CA -1.067 56.714 58.000 -0.365 0.000 0.922 254 F CB 1.697 40.496 39.000 -0.335 0.000 1.194 254 F HN -0.032 nan 8.300 nan 0.000 0.443 255 N N 4.866 122.827 118.700 -1.230 0.000 2.498 255 N HA 0.550 5.310 4.740 0.033 0.000 0.287 255 N C -1.472 173.637 175.510 -0.668 0.000 1.097 255 N CA -0.096 52.312 53.050 -1.070 0.000 0.973 255 N CB 0.916 38.688 38.487 -1.192 0.000 1.153 255 N HN 0.727 nan 8.380 nan 0.000 0.472 256 Q N 0.696 120.337 119.800 -0.264 0.000 2.702 256 Q HA 0.281 4.641 4.340 0.033 0.000 0.289 256 Q C -1.743 174.275 176.000 0.030 0.000 0.923 256 Q CA -0.927 54.827 55.803 -0.081 0.000 0.787 256 Q CB 0.867 29.658 28.738 0.088 0.000 1.476 256 Q HN 0.447 nan 8.270 nan 0.000 0.402 257 T N 1.777 116.354 114.554 0.039 0.000 2.791 257 T HA 0.553 4.923 4.350 0.033 0.000 0.288 257 T C -0.897 173.855 174.700 0.086 0.000 0.999 257 T CA -0.558 61.587 62.100 0.074 0.000 0.952 257 T CB 0.976 69.861 68.868 0.028 0.000 0.938 257 T HN 0.504 nan 8.240 nan 0.000 0.444 258 R N 2.558 123.140 120.500 0.138 0.000 2.637 258 R HA 0.827 5.187 4.340 0.033 0.000 0.291 258 R C -1.564 174.798 176.300 0.105 0.000 0.963 258 R CA -0.661 55.509 56.100 0.116 0.000 0.901 258 R CB 1.555 31.940 30.300 0.142 0.000 1.160 258 R HN 0.451 nan 8.270 nan 0.000 0.457 259 V N 3.200 123.153 119.914 0.064 0.000 2.709 259 V HA 0.919 5.059 4.120 0.033 0.000 0.308 259 V C -1.042 175.069 176.094 0.027 0.000 1.062 259 V CA -0.072 62.248 62.300 0.034 0.000 0.901 259 V CB 1.866 33.699 31.823 0.018 0.000 1.003 259 V HN 0.987 nan 8.190 nan 0.000 0.425 260 G N 4.124 112.923 108.800 -0.002 0.000 2.718 260 G HA2 0.666 4.646 3.960 0.033 0.000 0.295 260 G HA3 0.666 4.646 3.960 0.033 0.000 0.295 260 G C -2.035 172.848 174.900 -0.028 0.000 1.421 260 G CA -0.473 44.636 45.100 0.014 0.000 0.902 260 G HN 0.997 nan 8.290 nan 0.000 0.501 261 V N 0.085 120.025 119.914 0.043 0.000 2.789 261 V HA 1.010 5.150 4.120 0.033 0.000 0.311 261 V C 0.644 176.807 176.094 0.115 0.000 1.073 261 V CA 0.529 62.848 62.300 0.031 0.000 0.921 261 V CB 1.426 33.268 31.823 0.031 0.000 1.009 261 V HN 1.667 nan 8.190 nan 0.000 0.426 262 G N 2.228 111.109 108.800 0.135 0.000 2.474 262 G HA2 0.591 4.571 3.960 0.033 0.000 0.234 262 G HA3 0.591 4.571 3.960 0.033 0.000 0.234 262 G C -1.107 173.915 174.900 0.204 0.000 1.204 262 G CA 0.279 45.489 45.100 0.183 0.000 0.939 262 G HN 1.253 nan 8.290 nan 0.000 0.491 263 V N -1.788 118.253 119.914 0.211 0.000 3.019 263 V HA 0.922 5.062 4.120 0.033 0.000 0.317 263 V C -0.106 176.092 176.094 0.173 0.000 1.094 263 V CA -0.851 61.554 62.300 0.176 0.000 1.000 263 V CB 1.811 33.708 31.823 0.123 0.000 1.060 263 V HN 1.135 nan 8.190 nan 0.000 0.443 264 M N 1.630 121.295 119.600 0.107 0.000 2.484 264 M HA 0.540 5.040 4.480 0.033 0.000 0.289 264 M C -0.998 175.328 176.300 0.043 0.000 1.206 264 M CA -0.670 54.652 55.300 0.037 0.000 0.892 264 M CB 2.367 34.900 32.600 -0.112 0.000 1.712 264 M HN 0.738 nan 8.290 nan 0.000 0.462 265 L N 1.625 122.873 121.223 0.042 0.000 2.117 265 L HA 0.169 4.529 4.340 0.033 0.000 0.200 265 L C 0.756 177.651 176.870 0.042 0.000 1.110 265 L CA 0.280 55.151 54.840 0.052 0.000 0.774 265 L CB -0.323 41.767 42.059 0.051 0.000 0.934 265 L HN 0.752 nan 8.230 nan 0.000 0.456 266 N N -0.522 118.199 118.700 0.035 0.000 2.314 266 N HA 0.196 4.956 4.740 0.033 0.000 0.304 266 N C -1.075 174.445 175.510 0.018 0.000 1.073 266 N CA -0.466 52.605 53.050 0.036 0.000 0.822 266 N CB 2.658 41.177 38.487 0.054 0.000 1.280 266 N HN -0.009 nan 8.380 nan 0.000 0.489 267 D N 0.575 120.991 120.400 0.026 0.000 2.509 267 D HA 0.353 5.013 4.640 0.033 0.000 0.275 267 D C 1.574 177.927 176.300 0.089 0.000 1.189 267 D CA -0.644 53.375 54.000 0.031 0.000 1.098 267 D CB 1.041 41.860 40.800 0.031 0.000 1.177 267 D HN 0.422 nan 8.370 nan 0.000 0.599 268 L N -0.567 120.734 121.223 0.132 0.000 2.083 268 L HA -0.017 4.343 4.340 0.033 0.000 0.209 268 L C 0.463 177.491 176.870 0.264 0.000 1.083 268 L CA 1.047 55.960 54.840 0.122 0.000 0.752 268 L CB -0.236 41.839 42.059 0.027 0.000 0.899 268 L HN 0.333 nan 8.230 nan 0.000 0.433 269 F N 0.000 119.950 119.950 -0.000 0.000 2.286 269 F HA 0.000 4.544 4.527 0.028 0.000 0.279 269 F CA 0.000 58.037 58.000 0.061 0.000 1.383 269 F CB 0.000 39.059 39.000 0.098 0.000 1.145 269 F HN 0.000 nan 8.300 nan 0.000 0.574