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 2v8w_1_E DATA FIRST_RESID 34 DATA SEQUENCE YIKHPLQNRW ALWFFKNDKS KTWQANLRLI SKFDTVEDFW ALYNHIQLSS DATA SEQUENCE NLMPGCDYSL FKDGIEPMWE DEKNKRGGRW LITLNKQQRR SDLDRFWLET DATA SEQUENCE LLCLIGESFD DYSDDVCGAV VNVRAKGDKI AIWTTECENR EAVTHIGRVY DATA SEQUENCE KERLGLPPKI VIGYQSHADT XXXXXSTTKN RFVV 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 34 Y HA 0.000 nan 4.550 nan 0.000 0.201 34 Y C 0.000 175.879 175.900 -0.035 0.000 1.272 34 Y CA 0.000 58.097 58.100 -0.005 0.000 1.940 34 Y CB 0.000 38.472 38.460 0.019 0.000 1.050 35 I N 5.308 125.898 120.570 0.034 0.000 2.472 35 I HA 0.305 4.476 4.170 0.001 0.000 0.290 35 I C 0.169 176.239 176.117 -0.079 0.000 1.016 35 I CA -0.805 60.471 61.300 -0.041 0.000 1.348 35 I CB 1.361 39.272 38.000 -0.150 0.000 1.417 35 I HN 0.556 nan 8.210 nan 0.000 0.521 36 K N 4.643 125.017 120.400 -0.042 0.000 2.202 36 K HA 0.259 4.579 4.320 0.001 0.000 0.264 36 K C -0.366 176.138 176.600 -0.160 0.000 1.010 36 K CA -0.455 55.822 56.287 -0.017 0.000 0.940 36 K CB 0.551 33.098 32.500 0.079 0.000 0.983 36 K HN 0.477 nan 8.250 nan 0.000 0.475 37 H N 2.986 122.155 119.070 0.164 0.000 2.519 37 H HA 0.183 4.739 4.556 0.000 0.000 0.316 37 H C -2.223 173.177 175.328 0.120 0.000 1.065 37 H CA -2.135 53.991 56.048 0.130 0.000 1.264 37 H CB 0.988 30.833 29.762 0.138 0.000 1.413 37 H HN 0.406 nan 8.280 nan 0.000 0.465 38 P HA 0.128 nan 4.420 nan 0.000 0.275 38 P C 0.013 177.406 177.300 0.155 0.000 1.228 38 P CA -0.288 62.900 63.100 0.147 0.000 0.786 38 P CB 1.466 33.226 31.700 0.100 0.000 0.927 39 L N 1.918 123.241 121.223 0.167 0.000 2.375 39 L HA 0.231 4.571 4.340 0.001 0.000 0.268 39 L C 2.119 179.068 176.870 0.132 0.000 1.058 39 L CA -0.498 54.448 54.840 0.177 0.000 0.803 39 L CB 0.872 43.100 42.059 0.281 0.000 1.212 39 L HN 0.329 nan 8.230 nan 0.000 0.451 40 Q N 1.396 121.273 119.800 0.129 0.000 2.167 40 Q HA -0.055 4.286 4.340 0.001 0.000 0.202 40 Q C -0.288 175.734 176.000 0.035 0.000 0.970 40 Q CA 1.600 57.451 55.803 0.080 0.000 0.855 40 Q CB 0.194 28.983 28.738 0.086 0.000 0.911 40 Q HN 0.679 nan 8.270 nan 0.000 0.438 41 N N -0.836 117.890 118.700 0.044 0.000 2.312 41 N HA 0.374 5.114 4.740 0.001 0.000 0.296 41 N C -1.602 173.745 175.510 -0.272 0.000 1.193 41 N CA -0.849 52.074 53.050 -0.212 0.000 0.773 41 N CB 1.518 39.673 38.487 -0.553 0.000 1.435 41 N HN -0.012 nan 8.380 nan 0.000 0.484 42 R N 0.685 120.951 120.500 -0.389 0.000 2.349 42 R HA 0.413 4.753 4.340 0.001 0.000 0.299 42 R C -1.507 174.420 176.300 -0.622 0.000 1.027 42 R CA -0.277 55.620 56.100 -0.337 0.000 0.958 42 R CB 0.584 30.771 30.300 -0.188 0.000 1.047 42 R HN 0.526 nan 8.270 nan 0.000 0.468 43 W N 2.722 123.733 121.300 -0.481 0.000 2.781 43 W HA 0.674 5.335 4.660 0.001 0.000 0.345 43 W C -0.713 175.530 176.519 -0.459 0.000 1.085 43 W CA -0.769 56.273 57.345 -0.505 0.000 1.198 43 W CB 2.122 31.128 29.460 -0.757 0.000 1.423 43 W HN 0.642 nan 8.180 nan 0.000 0.532 44 A N 2.564 125.471 122.820 0.145 0.000 2.355 44 A HA 0.782 5.103 4.320 0.001 0.000 0.317 44 A C -1.924 175.852 177.584 0.320 0.000 1.094 44 A CA -0.758 51.353 52.037 0.122 0.000 0.764 44 A CB 1.178 20.235 19.000 0.095 0.000 1.230 44 A HN 0.660 nan 8.150 nan 0.000 0.448 45 L N 1.951 123.319 121.223 0.242 0.000 2.295 45 L HA 0.814 5.154 4.340 0.001 0.000 0.285 45 L C -1.379 175.631 176.870 0.234 0.000 1.035 45 L CA -0.108 54.965 54.840 0.388 0.000 0.806 45 L CB 0.636 42.926 42.059 0.384 0.000 1.214 45 L HN 0.729 nan 8.230 nan 0.000 0.426 46 W N 4.439 125.957 121.300 0.364 0.000 2.719 46 W HA 0.573 5.233 4.660 0.000 0.000 0.352 46 W C -1.035 175.743 176.519 0.431 0.000 1.085 46 W CA -0.409 57.113 57.345 0.295 0.000 1.187 46 W CB 1.330 30.883 29.460 0.155 0.000 1.417 46 W HN 0.274 nan 8.180 nan 0.000 0.557 47 F N 2.723 122.885 119.950 0.352 0.000 2.547 47 F HA 0.558 5.085 4.527 0.000 0.000 0.316 47 F C -1.716 174.129 175.800 0.075 0.000 1.121 47 F CA -2.459 55.632 58.000 0.151 0.000 0.911 47 F CB 1.009 40.048 39.000 0.066 0.000 1.179 47 F HN 0.167 nan 8.300 nan 0.000 0.443 48 F N 6.581 126.049 119.950 -0.804 0.000 2.375 48 F HA 0.503 5.030 4.527 0.001 0.000 0.361 48 F C -0.872 174.213 175.800 -1.191 0.000 1.117 48 F CA -0.664 56.859 58.000 -0.794 0.000 1.037 48 F CB 0.723 39.386 39.000 -0.561 0.000 1.192 48 F HN 0.495 nan 8.300 nan 0.000 0.452 49 K N 4.749 124.393 120.400 -1.260 0.000 2.185 49 K HA 0.310 4.631 4.320 0.001 0.000 0.269 49 K C -0.822 175.338 176.600 -0.733 0.000 0.987 49 K CA -0.589 55.169 56.287 -0.882 0.000 0.865 49 K CB 0.873 33.086 32.500 -0.479 0.000 1.090 49 K HN 0.598 nan 8.250 nan 0.000 0.450 50 N N 2.850 121.335 118.700 -0.359 0.000 2.470 50 N HA 0.155 4.895 4.740 0.001 0.000 0.268 50 N C -1.666 173.742 175.510 -0.169 0.000 1.136 50 N CA 0.257 53.202 53.050 -0.176 0.000 0.961 50 N CB 0.762 39.256 38.487 0.010 0.000 1.067 50 N HN 0.652 nan 8.380 nan 0.000 0.468 51 D N 1.653 121.957 120.400 -0.161 0.000 2.484 51 D HA 0.104 4.745 4.640 0.001 0.000 0.206 51 D C -0.098 176.163 176.300 -0.065 0.000 1.322 51 D CA -0.401 53.533 54.000 -0.110 0.000 0.913 51 D CB 0.846 41.558 40.800 -0.147 0.000 1.559 51 D HN 0.444 nan 8.370 nan 0.000 0.565 52 K N 1.203 121.592 120.400 -0.018 0.000 2.439 52 K HA -0.055 4.265 4.320 0.001 0.000 0.197 52 K C 1.513 178.115 176.600 0.003 0.000 1.041 52 K CA 1.205 57.499 56.287 0.011 0.000 0.970 52 K CB 0.202 32.715 32.500 0.021 0.000 0.773 52 K HN 0.399 nan 8.250 nan 0.000 0.479 53 S N -0.135 115.555 115.700 -0.017 0.000 2.453 53 S HA -0.029 4.441 4.470 0.001 0.000 0.231 53 S C 0.308 174.897 174.600 -0.018 0.000 1.005 53 S CA 0.265 58.456 58.200 -0.016 0.000 0.949 53 S CB 0.035 63.222 63.200 -0.022 0.000 0.774 53 S HN 0.077 nan 8.310 nan 0.000 0.510 54 K N 2.058 122.437 120.400 -0.034 0.000 2.185 54 K HA 0.489 4.810 4.320 0.001 0.000 0.240 54 K C 0.249 176.851 176.600 0.003 0.000 0.983 54 K CA -0.393 55.874 56.287 -0.033 0.000 0.873 54 K CB 0.924 33.377 32.500 -0.079 0.000 1.118 54 K HN 0.260 nan 8.250 nan 0.000 0.441 55 T N -2.373 112.195 114.554 0.024 0.000 2.795 55 T HA -0.065 4.285 4.350 0.001 0.000 0.314 55 T C 0.816 175.600 174.700 0.140 0.000 1.069 55 T CA -0.313 61.840 62.100 0.088 0.000 1.071 55 T CB 0.310 69.228 68.868 0.083 0.000 0.988 55 T HN 0.741 nan 8.240 nan 0.000 0.543 56 W N 1.218 122.552 121.300 0.057 0.000 2.335 56 W HA -0.135 4.525 4.660 0.000 0.000 0.311 56 W C 2.560 179.156 176.519 0.129 0.000 1.213 56 W CA 1.371 58.809 57.345 0.155 0.000 1.274 56 W CB -0.440 29.041 29.460 0.036 0.000 1.148 56 W HN 0.736 nan 8.180 nan 0.000 0.498 57 Q N 0.288 120.242 119.800 0.257 0.000 2.133 57 Q HA -0.216 4.124 4.340 0.001 0.000 0.208 57 Q C 2.207 178.136 176.000 -0.119 0.000 0.991 57 Q CA 2.793 58.623 55.803 0.045 0.000 0.867 57 Q CB -1.008 27.794 28.738 0.107 0.000 0.911 57 Q HN 0.368 nan 8.270 nan 0.000 0.417 58 A N -0.553 122.208 122.820 -0.099 0.000 2.218 58 A HA 0.032 4.353 4.320 0.001 0.000 0.209 58 A C 1.291 178.731 177.584 -0.239 0.000 1.168 58 A CA 0.350 52.314 52.037 -0.122 0.000 0.804 58 A CB -0.004 18.953 19.000 -0.072 0.000 0.834 58 A HN 0.245 nan 8.150 nan 0.000 0.482 59 N N -0.449 118.003 118.700 -0.414 0.000 2.412 59 N HA 0.063 4.803 4.740 0.001 0.000 0.184 59 N C -0.387 174.650 175.510 -0.787 0.000 1.101 59 N CA 0.280 52.866 53.050 -0.774 0.000 0.881 59 N CB 0.182 37.819 38.487 -1.416 0.000 0.969 59 N HN 0.358 nan 8.380 nan 0.000 0.459 60 L N 2.167 123.115 121.223 -0.458 0.000 2.272 60 L HA 0.357 4.697 4.340 0.001 0.000 0.289 60 L C -0.637 176.264 176.870 0.053 0.000 1.032 60 L CA -0.311 54.391 54.840 -0.229 0.000 0.810 60 L CB 0.665 42.510 42.059 -0.356 0.000 1.205 60 L HN -0.154 nan 8.230 nan 0.000 0.422 61 R N 4.522 125.121 120.500 0.165 0.000 2.670 61 R HA 0.488 4.828 4.340 0.001 0.000 0.289 61 R C -1.259 175.123 176.300 0.137 0.000 0.965 61 R CA -1.117 55.083 56.100 0.167 0.000 0.899 61 R CB 1.748 32.091 30.300 0.072 0.000 1.173 61 R HN 0.457 nan 8.270 nan 0.000 0.456 62 L N 3.870 124.919 121.223 -0.290 0.000 2.313 62 L HA 0.259 4.599 4.340 0.001 0.000 0.282 62 L C 0.872 177.564 176.870 -0.296 0.000 1.092 62 L CA 0.297 54.663 54.840 -0.791 0.000 0.831 62 L CB 0.108 41.430 42.059 -1.229 0.000 1.159 62 L HN 0.727 nan 8.230 nan 0.000 0.442 63 I N 2.089 122.563 120.570 -0.158 0.000 2.260 63 I HA 0.021 4.192 4.170 0.001 0.000 0.237 63 I C 0.862 176.965 176.117 -0.023 0.000 1.075 63 I CA 0.656 61.948 61.300 -0.012 0.000 1.376 63 I CB 0.031 38.081 38.000 0.084 0.000 1.107 63 I HN 0.698 nan 8.210 nan 0.000 0.420 64 S N -1.018 114.676 115.700 -0.012 0.000 2.587 64 S HA 0.452 4.922 4.470 0.001 0.000 0.269 64 S C -1.479 173.170 174.600 0.082 0.000 1.154 64 S CA -0.817 57.412 58.200 0.049 0.000 0.824 64 S CB 1.508 64.789 63.200 0.135 0.000 1.118 64 S HN 0.021 nan 8.310 nan 0.000 0.462 65 K N 1.071 121.529 120.400 0.096 0.000 2.328 65 K HA 0.773 5.093 4.320 0.001 0.000 0.246 65 K C -1.429 175.294 176.600 0.205 0.000 0.955 65 K CA -0.648 55.678 56.287 0.064 0.000 0.817 65 K CB 1.607 34.098 32.500 -0.015 0.000 1.208 65 K HN 0.525 nan 8.250 nan 0.000 0.432 66 F N -0.848 119.191 119.950 0.147 0.000 2.654 66 F HA 0.395 4.922 4.527 0.001 0.000 0.308 66 F C -0.975 174.936 175.800 0.185 0.000 1.108 66 F CA -1.155 56.935 58.000 0.151 0.000 0.957 66 F CB 1.276 40.377 39.000 0.167 0.000 1.309 66 F HN 0.491 nan 8.300 nan 0.000 0.446 67 D N -0.765 119.828 120.400 0.322 0.000 2.692 67 D HA 0.239 4.880 4.640 0.001 0.000 0.290 67 D C -0.375 176.098 176.300 0.288 0.000 1.455 67 D CA 0.107 54.261 54.000 0.256 0.000 0.796 67 D CB 0.231 41.096 40.800 0.108 0.000 1.131 67 D HN 0.818 nan 8.370 nan 0.000 0.467 68 T N -3.585 111.188 114.554 0.364 0.000 2.906 68 T HA 0.459 4.810 4.350 0.001 0.000 0.295 68 T C 1.098 175.960 174.700 0.270 0.000 1.075 68 T CA -0.597 61.667 62.100 0.275 0.000 1.005 68 T CB 1.689 70.682 68.868 0.207 0.000 1.136 68 T HN -0.226 nan 8.240 nan 0.000 0.498 69 V N 1.417 121.468 119.914 0.228 0.000 2.295 69 V HA -0.103 4.018 4.120 0.001 0.000 0.246 69 V C 2.638 178.865 176.094 0.220 0.000 1.049 69 V CA 2.046 64.444 62.300 0.164 0.000 1.024 69 V CB -1.087 30.857 31.823 0.202 0.000 0.648 69 V HN 0.924 nan 8.190 nan 0.000 0.447 70 E N 0.445 120.815 120.200 0.283 0.000 2.118 70 E HA -0.200 4.150 4.350 0.001 0.000 0.195 70 E C 1.923 178.617 176.600 0.157 0.000 0.992 70 E CA 1.449 58.005 56.400 0.260 0.000 0.804 70 E CB -0.379 29.433 29.700 0.187 0.000 0.741 70 E HN 0.587 nan 8.360 nan 0.000 0.458 71 D N -0.388 120.081 120.400 0.115 0.000 2.219 71 D HA -0.126 4.515 4.640 0.001 0.000 0.205 71 D C 1.615 177.800 176.300 -0.192 0.000 0.970 71 D CA 0.495 54.528 54.000 0.054 0.000 0.851 71 D CB -0.230 40.678 40.800 0.179 0.000 0.943 71 D HN 0.170 nan 8.370 nan 0.000 0.488 72 F N 0.021 119.626 119.950 -0.575 0.000 2.102 72 F HA -0.142 4.386 4.527 0.001 0.000 0.298 72 F C 1.973 177.393 175.800 -0.632 0.000 1.105 72 F CA 1.364 58.645 58.000 -1.197 0.000 1.239 72 F CB -0.585 37.663 39.000 -1.254 0.000 0.991 72 F HN -0.070 nan 8.300 nan 0.000 0.474 73 W N 0.461 121.527 121.300 -0.391 0.000 2.358 73 W HA -0.107 4.553 4.660 0.001 0.000 0.303 73 W C 2.679 179.040 176.519 -0.264 0.000 1.208 73 W CA 1.356 58.494 57.345 -0.344 0.000 1.274 73 W CB -0.842 28.553 29.460 -0.109 0.000 1.138 73 W HN 0.116 nan 8.180 nan 0.000 0.515 74 A N -0.016 122.828 122.820 0.041 0.000 1.940 74 A HA -0.217 4.104 4.320 0.001 0.000 0.219 74 A C 1.873 179.450 177.584 -0.012 0.000 1.176 74 A CA 1.836 53.882 52.037 0.016 0.000 0.631 74 A CB -0.858 18.148 19.000 0.010 0.000 0.814 74 A HN 0.320 nan 8.150 nan 0.000 0.446 75 L N -2.196 118.953 121.223 -0.124 0.000 2.049 75 L HA -0.003 4.337 4.340 0.001 0.000 0.203 75 L C 2.264 179.023 176.870 -0.186 0.000 1.074 75 L CA 2.147 56.936 54.840 -0.086 0.000 0.749 75 L CB -1.021 40.951 42.059 -0.145 0.000 0.907 75 L HN 0.449 nan 8.230 nan 0.000 0.439 76 Y N 0.992 120.960 120.300 -0.553 0.000 2.139 76 Y HA -0.346 4.205 4.550 0.001 0.000 0.282 76 Y C 2.362 178.149 175.900 -0.188 0.000 1.179 76 Y CA 2.263 60.069 58.100 -0.491 0.000 1.161 76 Y CB -0.380 37.586 38.460 -0.824 0.000 0.970 76 Y HN 0.405 nan 8.280 nan 0.000 0.511 77 N N -0.757 117.951 118.700 0.013 0.000 2.272 77 N HA -0.221 4.519 4.740 0.001 0.000 0.185 77 N C 1.572 177.066 175.510 -0.028 0.000 1.014 77 N CA 1.891 54.955 53.050 0.023 0.000 0.870 77 N CB -0.564 37.962 38.487 0.065 0.000 0.975 77 N HN 0.762 nan 8.380 nan 0.000 0.433 78 H N -0.456 118.531 119.070 -0.139 0.000 2.654 78 H HA 0.248 4.805 4.556 0.001 0.000 0.264 78 H C 0.855 176.100 175.328 -0.139 0.000 0.954 78 H CA -0.343 55.635 56.048 -0.117 0.000 1.199 78 H CB 0.025 29.736 29.762 -0.085 0.000 1.446 78 H HN 0.161 nan 8.280 nan 0.000 0.516 79 I N -0.968 119.279 120.570 -0.539 0.000 2.797 79 I HA 0.281 4.451 4.170 0.001 0.000 0.310 79 I C 0.025 175.952 176.117 -0.317 0.000 0.990 79 I CA -1.326 59.670 61.300 -0.507 0.000 1.228 79 I CB 1.132 38.852 38.000 -0.467 0.000 1.406 79 I HN 0.125 nan 8.210 nan 0.000 0.534 80 Q N 2.740 122.425 119.800 -0.191 0.000 2.300 80 Q HA 0.274 4.614 4.340 0.001 0.000 0.280 80 Q C -0.804 175.190 176.000 -0.010 0.000 1.033 80 Q CA -0.307 55.444 55.803 -0.086 0.000 0.903 80 Q CB 0.794 29.491 28.738 -0.069 0.000 1.195 80 Q HN 0.578 nan 8.270 nan 0.000 0.386 81 L N 2.886 124.093 121.223 -0.028 0.000 2.485 81 L HA -0.074 4.266 4.340 0.001 0.000 0.275 81 L C 1.492 178.456 176.870 0.157 0.000 1.207 81 L CA -0.076 54.790 54.840 0.044 0.000 0.855 81 L CB 0.573 42.657 42.059 0.043 0.000 1.114 81 L HN 0.825 nan 8.230 nan 0.000 0.485 82 S N 0.555 116.398 115.700 0.240 0.000 2.400 82 S HA -0.172 4.298 4.470 0.001 0.000 0.232 82 S C 1.855 176.525 174.600 0.116 0.000 1.025 82 S CA 1.669 59.996 58.200 0.211 0.000 0.993 82 S CB -0.108 63.185 63.200 0.155 0.000 0.808 82 S HN 0.906 nan 8.310 nan 0.000 0.478 83 S N 1.289 117.055 115.700 0.110 0.000 2.561 83 S HA 0.112 4.582 4.470 0.001 0.000 0.225 83 S C 1.133 175.766 174.600 0.055 0.000 0.977 83 S CA 0.359 58.604 58.200 0.075 0.000 0.926 83 S CB -0.164 63.080 63.200 0.073 0.000 0.769 83 S HN 0.374 nan 8.310 nan 0.000 0.533 84 N N 0.897 119.631 118.700 0.056 0.000 2.254 84 N HA 0.326 5.066 4.740 0.001 0.000 0.190 84 N C 0.027 175.559 175.510 0.037 0.000 1.107 84 N CA 0.019 53.091 53.050 0.037 0.000 0.869 84 N CB -0.032 38.470 38.487 0.025 0.000 0.983 84 N HN 0.425 nan 8.380 nan 0.000 0.487 85 L N 1.955 123.206 121.223 0.048 0.000 2.426 85 L HA 0.193 4.533 4.340 0.001 0.000 0.271 85 L C 0.997 177.891 176.870 0.040 0.000 1.169 85 L CA -0.434 54.436 54.840 0.050 0.000 0.836 85 L CB 0.420 42.509 42.059 0.050 0.000 1.112 85 L HN 0.103 nan 8.230 nan 0.000 0.465 86 M N 2.538 122.164 119.600 0.043 0.000 2.248 86 M HA 0.349 4.829 4.480 0.001 0.000 0.337 86 M C -2.369 173.946 176.300 0.025 0.000 1.121 86 M CA -1.459 53.859 55.300 0.030 0.000 1.155 86 M CB -0.239 32.376 32.600 0.026 0.000 1.514 86 M HN 0.169 nan 8.290 nan 0.000 0.452 87 P HA 0.115 nan 4.420 nan 0.000 0.262 87 P C 0.760 178.076 177.300 0.027 0.000 1.182 87 P CA 1.301 64.415 63.100 0.022 0.000 0.761 87 P CB 0.588 32.302 31.700 0.023 0.000 0.795 88 G N 1.200 110.017 108.800 0.028 0.000 2.213 88 G HA2 -0.218 3.742 3.960 0.001 0.000 0.226 88 G HA3 -0.218 3.742 3.960 0.001 0.000 0.226 88 G C 0.201 175.153 174.900 0.086 0.000 0.992 88 G CA -0.264 44.872 45.100 0.060 0.000 0.632 88 G HN 0.645 nan 8.290 nan 0.000 0.511 89 C N 2.003 121.310 119.300 0.011 0.000 2.539 89 C HA 0.723 5.183 4.460 0.001 0.000 0.392 89 C C -0.107 174.822 174.990 -0.102 0.000 1.269 89 C CA -0.563 58.412 59.018 -0.072 0.000 2.250 89 C CB 0.934 28.630 27.740 -0.072 0.000 2.584 89 C HN 0.485 nan 8.230 nan 0.000 0.589 90 D N -0.091 120.206 120.400 -0.171 0.000 2.732 90 D HA 0.403 5.044 4.640 0.001 0.000 0.229 90 D C -1.258 174.982 176.300 -0.100 0.000 1.152 90 D CA -0.178 53.740 54.000 -0.136 0.000 0.854 90 D CB 1.313 42.039 40.800 -0.122 0.000 1.590 90 D HN 0.520 nan 8.370 nan 0.000 0.468 91 Y N 0.011 120.332 120.300 0.035 0.000 2.446 91 Y HA 0.500 5.051 4.550 0.001 0.000 0.338 91 Y C 0.258 176.274 175.900 0.193 0.000 1.055 91 Y CA -0.503 57.715 58.100 0.196 0.000 1.101 91 Y CB 2.124 40.706 38.460 0.202 0.000 1.221 91 Y HN 0.112 nan 8.280 nan 0.000 0.460 92 S N 2.960 119.036 115.700 0.628 0.000 2.614 92 S HA 0.446 4.917 4.470 0.001 0.000 0.288 92 S C -1.776 173.299 174.600 0.790 0.000 1.137 92 S CA -0.601 57.974 58.200 0.625 0.000 0.992 92 S CB 1.549 64.982 63.200 0.388 0.000 1.026 92 S HN 0.490 nan 8.310 nan 0.000 0.486 93 L N 3.908 125.541 121.223 0.683 0.000 2.319 93 L HA 0.755 5.096 4.340 0.001 0.000 0.281 93 L C -1.878 175.261 176.870 0.448 0.000 1.005 93 L CA -0.126 55.045 54.840 0.552 0.000 0.828 93 L CB 0.279 42.497 42.059 0.265 0.000 1.227 93 L HN 0.570 nan 8.230 nan 0.000 0.415 94 F N 3.097 123.373 119.950 0.544 0.000 2.563 94 F HA 0.514 5.041 4.527 0.000 0.000 0.316 94 F C 0.214 176.234 175.800 0.366 0.000 1.076 94 F CA -0.845 57.421 58.000 0.443 0.000 0.921 94 F CB 1.846 40.988 39.000 0.236 0.000 1.209 94 F HN 0.303 nan 8.300 nan 0.000 0.462 95 K N 1.163 121.628 120.400 0.109 0.000 2.527 95 K HA -0.026 4.294 4.320 0.001 0.000 0.278 95 K C -0.539 176.015 176.600 -0.077 0.000 0.981 95 K CA 0.013 56.044 56.287 -0.426 0.000 1.009 95 K CB 0.218 32.413 32.500 -0.509 0.000 0.895 95 K HN 0.526 nan 8.250 nan 0.000 0.493 96 D N 0.803 121.094 120.400 -0.182 0.000 2.533 96 D HA -0.006 4.634 4.640 0.001 0.000 0.236 96 D C 1.081 177.387 176.300 0.010 0.000 1.137 96 D CA 1.985 55.959 54.000 -0.044 0.000 0.867 96 D CB 0.298 41.032 40.800 -0.110 0.000 1.170 96 D HN 0.660 nan 8.370 nan 0.000 0.474 97 G N 2.899 111.754 108.800 0.091 0.000 2.217 97 G HA2 -0.220 3.740 3.960 0.001 0.000 0.246 97 G HA3 -0.220 3.740 3.960 0.001 0.000 0.246 97 G C 0.450 175.421 174.900 0.119 0.000 0.990 97 G CA 0.200 45.355 45.100 0.091 0.000 0.627 97 G HN 0.562 nan 8.290 nan 0.000 0.522 98 I N 1.435 122.105 120.570 0.167 0.000 2.354 98 I HA 0.397 4.567 4.170 0.001 0.000 0.292 98 I C 0.191 176.349 176.117 0.068 0.000 0.989 98 I CA -0.712 60.687 61.300 0.165 0.000 1.188 98 I CB 1.547 39.724 38.000 0.295 0.000 1.342 98 I HN 0.056 nan 8.210 nan 0.000 0.457 99 E N 7.408 127.529 120.200 -0.132 0.000 2.301 99 E HA 0.212 4.563 4.350 0.001 0.000 0.275 99 E C -2.010 174.048 176.600 -0.902 0.000 1.030 99 E CA -1.723 54.379 56.400 -0.497 0.000 0.852 99 E CB 1.016 30.503 29.700 -0.356 0.000 1.060 99 E HN 0.333 nan 8.360 nan 0.000 0.401 100 P HA -0.038 nan 4.420 nan 0.000 0.238 100 P C -0.743 175.964 177.300 -0.989 0.000 1.714 100 P CA 0.643 62.643 63.100 -1.833 0.000 0.908 100 P CB -0.587 30.244 31.700 -1.448 0.000 1.893 101 M N -3.460 115.801 119.600 -0.566 0.000 2.520 101 M HA 0.395 4.876 4.480 0.001 0.000 0.283 101 M C 0.108 176.447 176.300 0.065 0.000 1.237 101 M CA -1.008 54.169 55.300 -0.205 0.000 0.885 101 M CB 1.269 33.796 32.600 -0.122 0.000 1.727 101 M HN -0.288 nan 8.290 nan 0.000 0.468 102 W N 1.020 122.316 121.300 -0.006 0.000 2.321 102 W HA -0.119 4.541 4.660 0.000 0.000 0.306 102 W C 1.400 177.872 176.519 -0.078 0.000 1.217 102 W CA 1.907 59.122 57.345 -0.216 0.000 1.257 102 W CB -1.150 28.141 29.460 -0.282 0.000 1.145 102 W HN 0.825 nan 8.180 nan 0.000 0.509 103 E N -0.043 120.268 120.200 0.185 0.000 2.338 103 E HA -0.121 4.229 4.350 0.001 0.000 0.197 103 E C 0.811 177.465 176.600 0.089 0.000 1.007 103 E CA 0.603 57.074 56.400 0.119 0.000 0.849 103 E CB -0.362 29.385 29.700 0.079 0.000 0.774 103 E HN 0.057 nan 8.360 nan 0.000 0.506 104 D N 0.551 121.000 120.400 0.083 0.000 2.443 104 D HA -0.097 4.543 4.640 0.001 0.000 0.239 104 D C 1.088 177.449 176.300 0.102 0.000 1.136 104 D CA 0.081 54.124 54.000 0.072 0.000 0.879 104 D CB 0.984 41.813 40.800 0.049 0.000 1.195 104 D HN -0.081 nan 8.370 nan 0.000 0.443 105 E N 2.935 123.186 120.200 0.084 0.000 2.136 105 E HA -0.247 4.103 4.350 0.001 0.000 0.202 105 E C 1.201 177.866 176.600 0.109 0.000 1.019 105 E CA 1.748 58.198 56.400 0.084 0.000 0.819 105 E CB 0.145 29.886 29.700 0.068 0.000 0.739 105 E HN 0.284 nan 8.360 nan 0.000 0.458 106 K N 0.121 120.601 120.400 0.133 0.000 2.365 106 K HA 0.045 4.366 4.320 0.001 0.000 0.199 106 K C 1.240 177.979 176.600 0.232 0.000 1.045 106 K CA 0.597 56.985 56.287 0.168 0.000 0.962 106 K CB -0.037 32.570 32.500 0.179 0.000 0.759 106 K HN 0.217 nan 8.250 nan 0.000 0.469 107 N N 0.504 119.358 118.700 0.257 0.000 2.482 107 N HA -0.048 4.692 4.740 0.001 0.000 0.179 107 N C 1.503 177.195 175.510 0.303 0.000 1.039 107 N CA 0.422 53.683 53.050 0.352 0.000 0.884 107 N CB 0.149 38.885 38.487 0.416 0.000 1.113 107 N HN 0.309 nan 8.380 nan 0.000 0.440 108 K N 1.526 122.045 120.400 0.199 0.000 2.089 108 K HA -0.108 4.212 4.320 0.001 0.000 0.210 108 K C 1.385 178.043 176.600 0.096 0.000 1.048 108 K CA 1.335 57.706 56.287 0.139 0.000 0.926 108 K CB -0.224 32.332 32.500 0.093 0.000 0.714 108 K HN 0.018 nan 8.250 nan 0.000 0.448 109 R N 0.957 121.512 120.500 0.091 0.000 2.310 109 R HA 0.118 4.459 4.340 0.001 0.000 0.202 109 R C 1.100 177.423 176.300 0.039 0.000 0.933 109 R CA 0.212 56.341 56.100 0.049 0.000 1.054 109 R CB 0.589 30.917 30.300 0.048 0.000 0.985 109 R HN 0.399 nan 8.270 nan 0.000 0.489 110 G N -0.838 108.002 108.800 0.066 0.000 2.782 110 G HA2 0.645 4.606 3.960 0.001 0.000 0.201 110 G HA3 0.645 4.606 3.960 0.001 0.000 0.201 110 G C -0.253 174.409 174.900 -0.396 0.000 1.374 110 G CA -0.014 45.084 45.100 -0.003 0.000 1.039 110 G HN 0.270 nan 8.290 nan 0.000 0.576 111 G N -1.410 106.965 108.800 -0.709 0.000 2.490 111 G HA2 0.575 4.536 3.960 0.001 0.000 0.308 111 G HA3 0.575 4.536 3.960 0.001 0.000 0.308 111 G C -1.518 172.600 174.900 -1.303 0.000 1.286 111 G CA -0.474 43.736 45.100 -1.485 0.000 0.825 111 G HN 0.899 nan 8.290 nan 0.000 0.479 112 R N -1.094 118.508 120.500 -1.497 0.000 2.698 112 R HA 0.457 4.797 4.340 0.001 0.000 0.275 112 R C -1.921 173.980 176.300 -0.666 0.000 1.001 112 R CA -1.010 54.645 56.100 -0.742 0.000 0.896 112 R CB 1.477 31.505 30.300 -0.453 0.000 1.218 112 R HN 0.520 nan 8.270 nan 0.000 0.462 113 W N 3.656 124.957 121.300 0.002 0.000 2.358 113 W HA 0.357 5.017 4.660 0.000 0.000 0.307 113 W C -0.001 176.634 176.519 0.194 0.000 1.203 113 W CA -0.654 56.791 57.345 0.166 0.000 1.279 113 W CB 1.140 30.739 29.460 0.233 0.000 1.264 113 W HN 0.154 nan 8.180 nan 0.000 0.474 114 L N 7.374 128.840 121.223 0.406 0.000 2.313 114 L HA 0.610 4.950 4.340 0.001 0.000 0.283 114 L C -0.346 176.721 176.870 0.328 0.000 1.013 114 L CA -0.930 54.103 54.840 0.322 0.000 0.816 114 L CB 0.992 43.164 42.059 0.189 0.000 1.236 114 L HN 0.498 nan 8.230 nan 0.000 0.419 115 I N 1.266 122.030 120.570 0.324 0.000 2.530 115 I HA 0.571 4.741 4.170 0.001 0.000 0.297 115 I C -0.566 175.690 176.117 0.231 0.000 1.011 115 I CA -0.372 61.079 61.300 0.252 0.000 1.107 115 I CB 2.263 40.395 38.000 0.219 0.000 1.285 115 I HN 0.407 nan 8.210 nan 0.000 0.436 116 T N 6.358 121.023 114.554 0.186 0.000 2.823 116 T HA 0.685 5.035 4.350 0.001 0.000 0.279 116 T C -0.407 174.386 174.700 0.154 0.000 0.998 116 T CA -0.478 61.717 62.100 0.159 0.000 0.994 116 T CB 1.786 70.726 68.868 0.121 0.000 0.960 116 T HN 0.383 nan 8.240 nan 0.000 0.448 117 L N 3.137 124.444 121.223 0.140 0.000 2.334 117 L HA 0.421 4.762 4.340 0.001 0.000 0.276 117 L C 0.562 177.475 176.870 0.072 0.000 1.014 117 L CA -0.807 54.100 54.840 0.112 0.000 0.815 117 L CB 1.226 43.351 42.059 0.110 0.000 1.268 117 L HN 0.532 nan 8.230 nan 0.000 0.428 118 N N 2.335 121.066 118.700 0.052 0.000 2.441 118 N HA 0.048 4.788 4.740 0.001 0.000 0.251 118 N C -0.361 175.165 175.510 0.026 0.000 1.242 118 N CA -0.146 52.925 53.050 0.036 0.000 0.898 118 N CB 0.668 39.171 38.487 0.026 0.000 1.100 118 N HN 0.350 nan 8.380 nan 0.000 0.443 119 K N 2.203 122.618 120.400 0.025 0.000 2.355 119 K HA 0.096 4.416 4.320 0.001 0.000 0.270 119 K C 0.160 176.766 176.600 0.011 0.000 1.003 119 K CA 0.152 56.451 56.287 0.020 0.000 0.957 119 K CB 0.612 33.124 32.500 0.021 0.000 0.939 119 K HN 0.490 nan 8.250 nan 0.000 0.482 120 Q N 1.707 121.511 119.800 0.006 0.000 2.375 120 Q HA 0.159 4.500 4.340 0.001 0.000 0.271 120 Q C 0.250 176.252 176.000 0.004 0.000 1.074 120 Q CA -0.638 55.165 55.803 0.000 0.000 0.808 120 Q CB 2.067 30.797 28.738 -0.012 0.000 1.327 120 Q HN 0.346 nan 8.270 nan 0.000 0.441 121 Q N 0.842 120.644 119.800 0.003 0.000 1.990 121 Q HA 0.024 4.365 4.340 0.001 0.000 0.195 121 Q C 1.299 177.302 176.000 0.004 0.000 0.977 121 Q CA 1.434 57.240 55.803 0.005 0.000 0.828 121 Q CB 0.349 29.090 28.738 0.005 0.000 0.896 121 Q HN 0.425 nan 8.270 nan 0.000 0.447 122 R N 0.077 120.578 120.500 0.002 0.000 2.300 122 R HA 0.254 4.594 4.340 0.001 0.000 0.199 122 R C 0.173 176.473 176.300 -0.000 0.000 0.920 122 R CA 0.196 56.297 56.100 0.002 0.000 1.046 122 R CB 0.488 30.789 30.300 0.002 0.000 0.984 122 R HN 0.049 nan 8.270 nan 0.000 0.493 123 R N 0.013 120.510 120.500 -0.005 0.000 2.892 123 R HA 0.380 4.721 4.340 0.001 0.000 0.265 123 R C -0.339 175.954 176.300 -0.011 0.000 1.025 123 R CA -0.653 55.440 56.100 -0.012 0.000 0.982 123 R CB 1.930 32.215 30.300 -0.026 0.000 1.185 123 R HN -0.186 nan 8.270 nan 0.000 0.484 124 S N 0.781 116.475 115.700 -0.010 0.000 2.558 124 S HA 0.070 4.541 4.470 0.001 0.000 0.238 124 S C -0.034 174.559 174.600 -0.012 0.000 1.183 124 S CA -0.332 57.870 58.200 0.003 0.000 1.185 124 S CB 0.124 63.342 63.200 0.031 0.000 1.003 124 S HN 0.497 nan 8.310 nan 0.000 0.478 125 D N 1.369 121.716 120.400 -0.088 0.000 2.263 125 D HA -0.097 4.543 4.640 0.001 0.000 0.208 125 D C 1.898 178.077 176.300 -0.201 0.000 0.971 125 D CA 0.429 54.297 54.000 -0.219 0.000 0.867 125 D CB 0.102 40.652 40.800 -0.416 0.000 0.929 125 D HN 0.358 nan 8.370 nan 0.000 0.492 126 L N 1.624 122.815 121.223 -0.053 0.000 1.990 126 L HA -0.208 4.132 4.340 0.001 0.000 0.213 126 L C 1.486 178.499 176.870 0.238 0.000 1.072 126 L CA 1.928 56.823 54.840 0.092 0.000 0.755 126 L CB -0.509 41.607 42.059 0.096 0.000 0.889 126 L HN -0.151 nan 8.230 nan 0.000 0.432 127 D N -0.846 119.683 120.400 0.215 0.000 2.144 127 D HA -0.217 4.423 4.640 0.001 0.000 0.199 127 D C 2.269 178.770 176.300 0.335 0.000 0.984 127 D CA 1.363 55.554 54.000 0.318 0.000 0.834 127 D CB -0.169 40.777 40.800 0.243 0.000 0.955 127 D HN 0.406 nan 8.370 nan 0.000 0.465 128 R N -0.116 120.520 120.500 0.227 0.000 2.066 128 R HA -0.068 4.272 4.340 0.001 0.000 0.232 128 R C 2.446 178.984 176.300 0.396 0.000 1.131 128 R CA 0.944 57.185 56.100 0.234 0.000 0.955 128 R CB -0.355 30.021 30.300 0.127 0.000 0.851 128 R HN 0.177 nan 8.270 nan 0.000 0.432 129 F N -0.777 119.285 119.950 0.188 0.000 2.206 129 F HA -0.227 4.301 4.527 0.001 0.000 0.298 129 F C 2.378 178.362 175.800 0.306 0.000 1.090 129 F CA 0.184 58.303 58.000 0.198 0.000 1.323 129 F CB -0.289 38.825 39.000 0.189 0.000 1.028 129 F HN 0.306 nan 8.300 nan 0.000 0.492 130 W N 1.120 122.634 121.300 0.356 0.000 2.355 130 W HA -0.267 4.393 4.660 0.001 0.000 0.309 130 W C 2.175 178.812 176.519 0.198 0.000 1.206 130 W CA 0.916 58.428 57.345 0.280 0.000 1.284 130 W CB -0.368 29.264 29.460 0.287 0.000 1.145 130 W HN 0.044 nan 8.180 nan 0.000 0.502 131 L N 1.879 123.169 121.223 0.111 0.000 2.046 131 L HA -0.217 4.123 4.340 0.001 0.000 0.208 131 L C 2.352 179.106 176.870 -0.193 0.000 1.077 131 L CA 2.655 57.398 54.840 -0.161 0.000 0.747 131 L CB -1.383 40.646 42.059 -0.050 0.000 0.896 131 L HN -0.068 nan 8.230 nan 0.000 0.432 132 E N -0.722 119.468 120.200 -0.017 0.000 2.058 132 E HA -0.198 4.153 4.350 0.001 0.000 0.194 132 E C 2.047 178.606 176.600 -0.069 0.000 0.997 132 E CA 2.126 58.510 56.400 -0.027 0.000 0.801 132 E CB -0.550 29.187 29.700 0.063 0.000 0.746 132 E HN 0.561 nan 8.360 nan 0.000 0.450 133 T N 1.084 115.646 114.554 0.013 0.000 2.665 133 T HA -0.187 4.163 4.350 0.001 0.000 0.268 133 T C 1.902 176.396 174.700 -0.343 0.000 1.035 133 T CA 1.675 63.770 62.100 -0.009 0.000 1.151 133 T CB -0.383 68.559 68.868 0.124 0.000 0.862 133 T HN 0.138 nan 8.240 nan 0.000 0.438 134 L N 0.317 121.174 121.223 -0.608 0.000 2.046 134 L HA -0.027 4.314 4.340 0.001 0.000 0.208 134 L C 2.532 178.931 176.870 -0.784 0.000 1.077 134 L CA 1.071 55.437 54.840 -0.789 0.000 0.747 134 L CB -0.649 40.900 42.059 -0.850 0.000 0.896 134 L HN 0.259 nan 8.230 nan 0.000 0.432 135 L N -1.247 119.595 121.223 -0.634 0.000 2.141 135 L HA -0.228 4.112 4.340 0.001 0.000 0.209 135 L C 2.708 179.315 176.870 -0.438 0.000 1.094 135 L CA 0.815 55.322 54.840 -0.555 0.000 0.763 135 L CB -0.696 41.143 42.059 -0.367 0.000 0.908 135 L HN 0.418 nan 8.230 nan 0.000 0.437 136 C N -0.093 118.988 119.300 -0.365 0.000 2.429 136 C HA -0.138 4.322 4.460 0.001 0.000 0.277 136 C C 2.746 177.488 174.990 -0.414 0.000 1.262 136 C CA 0.492 59.274 59.018 -0.392 0.000 1.733 136 C CB -0.701 26.898 27.740 -0.236 0.000 2.010 136 C HN 0.414 nan 8.230 nan 0.000 0.483 137 L N 1.346 122.338 121.223 -0.385 0.000 1.973 137 L HA -0.107 4.233 4.340 0.001 0.000 0.208 137 L C 2.543 179.125 176.870 -0.480 0.000 1.073 137 L CA 2.000 56.597 54.840 -0.404 0.000 0.746 137 L CB -1.003 40.588 42.059 -0.781 0.000 0.891 137 L HN 0.430 nan 8.230 nan 0.000 0.433 138 I N -1.766 118.343 120.570 -0.768 0.000 2.361 138 I HA -0.074 4.096 4.170 0.001 0.000 0.251 138 I C 2.013 177.993 176.117 -0.229 0.000 1.133 138 I CA 1.703 62.652 61.300 -0.585 0.000 1.413 138 I CB -0.776 36.770 38.000 -0.757 0.000 1.073 138 I HN 0.156 nan 8.210 nan 0.000 0.424 139 G N 0.172 108.801 108.800 -0.284 0.000 3.042 139 G HA2 0.078 4.039 3.960 0.001 0.000 0.212 139 G HA3 0.078 4.039 3.960 0.001 0.000 0.212 139 G C 0.346 175.160 174.900 -0.143 0.000 1.166 139 G CA -0.070 44.916 45.100 -0.191 0.000 0.767 139 G HN 0.501 nan 8.290 nan 0.000 0.546 140 E N 0.079 120.204 120.200 -0.125 0.000 2.271 140 E HA -0.167 4.183 4.350 0.001 0.000 0.223 140 E C 1.011 177.503 176.600 -0.179 0.000 1.223 140 E CA 0.783 57.146 56.400 -0.062 0.000 0.704 140 E CB -2.074 27.645 29.700 0.033 0.000 1.194 140 E HN 0.436 nan 8.360 nan 0.000 0.375 141 S N -1.243 114.178 115.700 -0.465 0.000 2.561 141 S HA 0.035 4.506 4.470 0.001 0.000 0.225 141 S C 1.034 175.338 174.600 -0.493 0.000 0.977 141 S CA 0.260 58.128 58.200 -0.554 0.000 0.926 141 S CB -0.121 62.626 63.200 -0.755 0.000 0.769 141 S HN 0.349 nan 8.310 nan 0.000 0.533 142 F N 1.845 121.862 119.950 0.111 0.000 2.639 142 F HA 0.213 4.741 4.527 0.000 0.000 0.300 142 F C 0.835 176.778 175.800 0.239 0.000 1.109 142 F CA -0.670 57.474 58.000 0.239 0.000 1.335 142 F CB -0.337 38.809 39.000 0.243 0.000 1.014 142 F HN -0.052 nan 8.300 nan 0.000 0.537 143 D N 0.495 121.005 120.400 0.184 0.000 3.452 143 D HA -0.307 4.333 4.640 0.001 0.000 0.164 143 D C 0.881 177.173 176.300 -0.015 0.000 1.074 143 D CA 1.682 55.712 54.000 0.050 0.000 1.069 143 D CB -0.737 40.070 40.800 0.012 0.000 0.527 143 D HN 0.114 nan 8.370 nan 0.000 0.558 144 D N -0.392 119.890 120.400 -0.197 0.000 2.190 144 D HA -0.133 4.507 4.640 0.001 0.000 0.200 144 D C 1.965 178.170 176.300 -0.157 0.000 0.992 144 D CA 1.245 55.089 54.000 -0.261 0.000 0.854 144 D CB -0.411 40.100 40.800 -0.482 0.000 0.936 144 D HN 0.490 nan 8.370 nan 0.000 0.462 145 Y N 0.376 120.690 120.300 0.024 0.000 2.561 145 Y HA -0.033 4.517 4.550 0.001 0.000 0.291 145 Y C 2.536 178.535 175.900 0.165 0.000 1.141 145 Y CA 0.005 58.143 58.100 0.064 0.000 1.303 145 Y CB 0.142 38.621 38.460 0.032 0.000 1.015 145 Y HN -0.142 nan 8.280 nan 0.000 0.547 146 S N 0.288 116.206 115.700 0.363 0.000 2.402 146 S HA -0.224 4.247 4.470 0.001 0.000 0.233 146 S C 1.309 176.057 174.600 0.247 0.000 1.030 146 S CA 1.641 60.058 58.200 0.361 0.000 1.003 146 S CB -0.339 63.021 63.200 0.266 0.000 0.813 146 S HN 0.523 nan 8.310 nan 0.000 0.477 147 D N 1.240 121.742 120.400 0.170 0.000 2.190 147 D HA -0.105 4.535 4.640 0.001 0.000 0.200 147 D C 1.350 177.732 176.300 0.136 0.000 0.992 147 D CA 1.078 55.151 54.000 0.122 0.000 0.854 147 D CB -0.490 40.361 40.800 0.084 0.000 0.936 147 D HN 0.349 nan 8.370 nan 0.000 0.462 148 D N -0.509 119.991 120.400 0.167 0.000 2.312 148 D HA -0.024 4.616 4.640 0.001 0.000 0.211 148 D C 0.063 176.455 176.300 0.153 0.000 0.964 148 D CA 0.161 54.246 54.000 0.142 0.000 0.877 148 D CB 0.344 41.212 40.800 0.112 0.000 0.924 148 D HN 0.010 nan 8.370 nan 0.000 0.515 149 V N 0.797 120.818 119.914 0.180 0.000 2.521 149 V HA -0.057 4.063 4.120 0.001 0.000 0.286 149 V C 1.252 177.467 176.094 0.202 0.000 1.034 149 V CA -0.231 62.189 62.300 0.200 0.000 1.045 149 V CB 1.358 33.344 31.823 0.272 0.000 0.974 149 V HN 0.318 nan 8.190 nan 0.000 0.480 150 C N 3.328 122.756 119.300 0.214 0.000 2.524 150 C HA 0.583 5.043 4.460 0.001 0.000 0.284 150 C C 1.291 176.238 174.990 -0.070 0.000 1.346 150 C CA 0.589 59.737 59.018 0.217 0.000 1.739 150 C CB -0.649 27.376 27.740 0.475 0.000 2.119 150 C HN 1.127 nan 8.230 nan 0.000 0.501 151 G N -0.925 107.655 108.800 -0.367 0.000 2.317 151 G HA2 0.562 4.522 3.960 0.001 0.000 0.293 151 G HA3 0.562 4.522 3.960 0.001 0.000 0.293 151 G C -2.192 172.363 174.900 -0.575 0.000 1.287 151 G CA 0.254 44.842 45.100 -0.854 0.000 0.850 151 G HN 0.648 nan 8.290 nan 0.000 0.515 152 A N -1.237 121.322 122.820 -0.436 0.000 2.475 152 A HA 0.895 5.215 4.320 0.001 0.000 0.301 152 A C -1.167 176.601 177.584 0.307 0.000 1.059 152 A CA -0.598 51.465 52.037 0.043 0.000 0.710 152 A CB 2.104 21.190 19.000 0.143 0.000 1.288 152 A HN 1.707 nan 8.150 nan 0.000 0.408 153 V N 1.068 121.183 119.914 0.334 0.000 2.656 153 V HA 0.655 4.776 4.120 0.001 0.000 0.307 153 V C -0.647 175.486 176.094 0.066 0.000 1.051 153 V CA -0.680 61.738 62.300 0.197 0.000 0.893 153 V CB 1.643 33.505 31.823 0.066 0.000 0.999 153 V HN 0.970 nan 8.190 nan 0.000 0.426 154 V N 4.787 124.489 119.914 -0.353 0.000 2.448 154 V HA 0.583 4.703 4.120 0.001 0.000 0.295 154 V C -0.490 175.492 176.094 -0.188 0.000 1.025 154 V CA -0.378 61.690 62.300 -0.386 0.000 0.859 154 V CB 1.795 33.033 31.823 -0.975 0.000 0.988 154 V HN 1.028 nan 8.190 nan 0.000 0.431 155 N N 4.713 123.377 118.700 -0.058 0.000 2.417 155 N HA 0.541 5.281 4.740 0.001 0.000 0.274 155 N C -0.848 174.650 175.510 -0.021 0.000 0.987 155 N CA -0.474 52.553 53.050 -0.038 0.000 0.912 155 N CB 2.230 40.722 38.487 0.009 0.000 1.177 155 N HN 0.613 nan 8.380 nan 0.000 0.490 156 V N 2.711 122.606 119.914 -0.031 0.000 2.407 156 V HA 0.595 4.715 4.120 0.001 0.000 0.278 156 V C -0.602 175.497 176.094 0.008 0.000 1.037 156 V CA -0.145 62.154 62.300 -0.002 0.000 0.900 156 V CB 0.534 32.359 31.823 0.004 0.000 0.983 156 V HN 0.626 nan 8.190 nan 0.000 0.459 157 R N 4.067 124.580 120.500 0.021 0.000 2.836 157 R HA 0.675 5.015 4.340 0.001 0.000 0.269 157 R C 0.832 177.147 176.300 0.026 0.000 1.010 157 R CA -0.144 55.970 56.100 0.024 0.000 0.930 157 R CB 1.735 32.051 30.300 0.027 0.000 1.218 157 R HN 0.772 nan 8.270 nan 0.000 0.473 158 A N 1.479 124.314 122.820 0.025 0.000 1.930 158 A HA -0.166 4.154 4.320 0.001 0.000 0.217 158 A C 1.714 179.313 177.584 0.025 0.000 1.175 158 A CA 1.618 53.669 52.037 0.024 0.000 0.627 158 A CB -0.276 18.738 19.000 0.022 0.000 0.815 158 A HN 0.630 nan 8.150 nan 0.000 0.443 159 K N -0.616 119.800 120.400 0.027 0.000 2.296 159 K HA 0.233 4.554 4.320 0.001 0.000 0.200 159 K C 0.687 177.307 176.600 0.034 0.000 1.048 159 K CA 1.293 57.597 56.287 0.029 0.000 0.966 159 K CB -0.236 32.281 32.500 0.028 0.000 0.754 159 K HN 0.682 nan 8.250 nan 0.000 0.466 160 G N 0.532 109.355 108.800 0.038 0.000 2.316 160 G HA2 0.165 4.125 3.960 0.001 0.000 0.296 160 G HA3 0.165 4.125 3.960 0.001 0.000 0.296 160 G C -2.206 172.725 174.900 0.053 0.000 1.399 160 G CA -0.818 44.310 45.100 0.046 0.000 0.833 160 G HN 0.094 nan 8.290 nan 0.000 0.565 161 D N 0.263 120.703 120.400 0.066 0.000 2.228 161 D HA 0.580 5.220 4.640 0.001 0.000 0.247 161 D C -0.405 175.960 176.300 0.108 0.000 0.995 161 D CA -0.205 53.839 54.000 0.074 0.000 0.903 161 D CB 2.252 43.094 40.800 0.071 0.000 1.205 161 D HN 0.346 nan 8.370 nan 0.000 0.459 162 K N 0.926 121.393 120.400 0.112 0.000 2.427 162 K HA 0.601 4.921 4.320 0.001 0.000 0.252 162 K C -0.670 176.045 176.600 0.190 0.000 0.931 162 K CA -0.653 55.730 56.287 0.160 0.000 0.793 162 K CB 2.400 34.991 32.500 0.151 0.000 1.211 162 K HN 0.302 nan 8.250 nan 0.000 0.426 163 I N 1.706 122.447 120.570 0.285 0.000 2.509 163 I HA 0.585 4.755 4.170 0.001 0.000 0.293 163 I C -0.760 175.618 176.117 0.435 0.000 1.020 163 I CA -0.856 60.675 61.300 0.385 0.000 1.088 163 I CB 2.072 40.380 38.000 0.512 0.000 1.267 163 I HN 0.678 nan 8.210 nan 0.000 0.430 164 A N 6.800 129.901 122.820 0.468 0.000 2.486 164 A HA 0.791 5.112 4.320 0.001 0.000 0.300 164 A C -1.093 176.769 177.584 0.464 0.000 1.048 164 A CA -0.457 51.877 52.037 0.495 0.000 0.696 164 A CB 1.470 20.814 19.000 0.574 0.000 1.278 164 A HN 0.645 nan 8.150 nan 0.000 0.405 165 I N 1.775 122.556 120.570 0.352 0.000 2.330 165 I HA 0.249 4.420 4.170 0.001 0.000 0.289 165 I C -1.063 175.310 176.117 0.427 0.000 1.001 165 I CA -0.296 61.145 61.300 0.235 0.000 1.193 165 I CB 1.087 39.010 38.000 -0.129 0.000 1.345 165 I HN 0.653 nan 8.210 nan 0.000 0.461 166 W N 5.752 127.120 121.300 0.114 0.000 2.335 166 W HA 0.363 5.023 4.660 0.000 0.000 0.306 166 W C 0.768 177.388 176.519 0.170 0.000 1.216 166 W CA -0.566 56.904 57.345 0.210 0.000 1.237 166 W CB 1.161 30.845 29.460 0.373 0.000 1.243 166 W HN 0.376 nan 8.180 nan 0.000 0.493 167 T N -0.970 113.780 114.554 0.326 0.000 2.942 167 T HA 0.308 4.659 4.350 0.001 0.000 0.289 167 T C 0.657 175.499 174.700 0.237 0.000 1.044 167 T CA -0.479 61.773 62.100 0.253 0.000 1.023 167 T CB 1.985 70.974 68.868 0.202 0.000 1.123 167 T HN 0.297 nan 8.240 nan 0.000 0.512 168 T N -0.266 114.403 114.554 0.192 0.000 3.054 168 T HA 0.154 4.504 4.350 0.001 0.000 0.259 168 T C 0.113 174.891 174.700 0.130 0.000 1.092 168 T CA 0.720 62.929 62.100 0.183 0.000 1.121 168 T CB -0.332 68.631 68.868 0.158 0.000 0.912 168 T HN 0.745 nan 8.240 nan 0.000 0.489 169 E N 0.092 120.349 120.200 0.095 0.000 2.361 169 E HA 0.268 4.618 4.350 0.001 0.000 0.270 169 E C 0.738 177.367 176.600 0.048 0.000 0.911 169 E CA -0.522 55.915 56.400 0.062 0.000 0.818 169 E CB 0.043 29.770 29.700 0.045 0.000 1.332 169 E HN 0.230 nan 8.360 nan 0.000 0.402 170 C N 3.538 122.886 119.300 0.080 0.000 2.472 170 C HA 0.152 4.612 4.460 0.001 0.000 0.278 170 C C 1.337 176.398 174.990 0.119 0.000 1.447 170 C CA -0.037 59.065 59.018 0.139 0.000 1.773 170 C CB -0.237 27.631 27.740 0.213 0.000 1.793 170 C HN 0.649 nan 8.230 nan 0.000 0.544 171 E N 1.393 121.629 120.200 0.060 0.000 2.427 171 E HA -0.007 4.344 4.350 0.001 0.000 0.196 171 E C -0.138 176.484 176.600 0.036 0.000 1.028 171 E CA 0.411 56.844 56.400 0.054 0.000 0.864 171 E CB -0.490 29.224 29.700 0.024 0.000 0.813 171 E HN 0.674 nan 8.360 nan 0.000 0.514 172 N N 1.928 120.616 118.700 -0.020 0.000 2.895 172 N HA 0.078 4.818 4.740 0.001 0.000 0.277 172 N C 0.840 176.222 175.510 -0.214 0.000 1.185 172 N CA 0.046 53.045 53.050 -0.085 0.000 1.106 172 N CB 0.238 38.676 38.487 -0.081 0.000 1.422 172 N HN 0.081 nan 8.380 nan 0.000 0.521 173 R N 0.349 120.773 120.500 -0.128 0.000 2.105 173 R HA -0.175 4.166 4.340 0.001 0.000 0.239 173 R C 1.593 177.677 176.300 -0.359 0.000 1.135 173 R CA 1.190 57.160 56.100 -0.215 0.000 0.967 173 R CB 0.121 30.484 30.300 0.106 0.000 0.861 173 R HN 0.343 nan 8.270 nan 0.000 0.442 174 E N 0.727 120.768 120.200 -0.264 0.000 2.046 174 E HA -0.075 4.276 4.350 0.001 0.000 0.190 174 E C 1.849 178.076 176.600 -0.622 0.000 0.982 174 E CA 1.484 57.696 56.400 -0.313 0.000 0.800 174 E CB -0.211 29.389 29.700 -0.167 0.000 0.756 174 E HN 0.276 nan 8.360 nan 0.000 0.449 175 A N 0.306 122.640 122.820 -0.810 0.000 1.865 175 A HA -0.183 4.137 4.320 0.001 0.000 0.217 175 A C 2.547 179.813 177.584 -0.530 0.000 1.191 175 A CA 1.939 53.386 52.037 -0.984 0.000 0.623 175 A CB -1.027 17.688 19.000 -0.474 0.000 0.826 175 A HN 0.210 nan 8.150 nan 0.000 0.444 176 V N -0.356 119.242 119.914 -0.528 0.000 2.343 176 V HA -0.230 3.890 4.120 0.001 0.000 0.247 176 V C 2.769 178.699 176.094 -0.273 0.000 1.051 176 V CA 2.510 64.489 62.300 -0.536 0.000 1.036 176 V CB -1.164 29.925 31.823 -1.224 0.000 0.654 176 V HN 0.639 nan 8.190 nan 0.000 0.451 177 T N -1.449 112.848 114.554 -0.428 0.000 2.777 177 T HA -0.213 4.138 4.350 0.001 0.000 0.266 177 T C 1.866 176.472 174.700 -0.156 0.000 1.040 177 T CA 1.595 63.574 62.100 -0.201 0.000 1.141 177 T CB -0.412 68.335 68.868 -0.201 0.000 0.868 177 T HN 0.580 nan 8.240 nan 0.000 0.444 178 H N 0.956 119.868 119.070 -0.263 0.000 2.290 178 H HA -0.038 4.518 4.556 0.001 0.000 0.298 178 H C 2.295 177.542 175.328 -0.135 0.000 1.087 178 H CA 1.588 57.547 56.048 -0.148 0.000 1.291 178 H CB -0.359 29.331 29.762 -0.119 0.000 1.369 178 H HN 0.319 nan 8.280 nan 0.000 0.492 179 I N 0.273 120.742 120.570 -0.168 0.000 2.127 179 I HA -0.237 3.933 4.170 0.001 0.000 0.241 179 I C 2.984 178.765 176.117 -0.559 0.000 1.075 179 I CA 1.351 62.354 61.300 -0.495 0.000 1.334 179 I CB -0.625 37.045 38.000 -0.549 0.000 1.040 179 I HN 0.321 nan 8.210 nan 0.000 0.405 180 G N 0.412 108.765 108.800 -0.744 0.000 2.440 180 G HA2 -0.300 3.660 3.960 0.001 0.000 0.218 180 G HA3 -0.300 3.660 3.960 0.001 0.000 0.218 180 G C 1.764 176.219 174.900 -0.740 0.000 1.154 180 G CA 0.902 45.129 45.100 -1.455 0.000 0.767 180 G HN 0.316 nan 8.290 nan 0.000 0.552 181 R N -0.091 120.125 120.500 -0.475 0.000 2.081 181 R HA -0.017 4.323 4.340 0.001 0.000 0.235 181 R C 2.543 178.711 176.300 -0.220 0.000 1.131 181 R CA 1.486 57.405 56.100 -0.301 0.000 0.960 181 R CB -0.338 29.826 30.300 -0.227 0.000 0.856 181 R HN 0.257 nan 8.270 nan 0.000 0.436 182 V N 0.395 120.199 119.914 -0.183 0.000 2.307 182 V HA -0.236 3.885 4.120 0.001 0.000 0.245 182 V C 2.087 178.244 176.094 0.105 0.000 1.045 182 V CA 1.743 64.031 62.300 -0.021 0.000 1.024 182 V CB -0.862 31.045 31.823 0.139 0.000 0.651 182 V HN 0.367 nan 8.190 nan 0.000 0.449 183 Y N 1.466 121.764 120.300 -0.003 0.000 2.081 183 Y HA -0.309 4.241 4.550 0.001 0.000 0.280 183 Y C 2.630 178.443 175.900 -0.145 0.000 1.163 183 Y CA 2.177 60.262 58.100 -0.025 0.000 1.135 183 Y CB -0.575 37.804 38.460 -0.135 0.000 0.970 183 Y HN 0.190 nan 8.280 nan 0.000 0.498 184 K N -0.327 119.925 120.400 -0.248 0.000 2.044 184 K HA -0.256 4.065 4.320 0.001 0.000 0.210 184 K C 1.932 178.382 176.600 -0.249 0.000 1.049 184 K CA 2.114 58.204 56.287 -0.328 0.000 0.927 184 K CB -0.106 32.234 32.500 -0.265 0.000 0.713 184 K HN 0.204 nan 8.250 nan 0.000 0.443 185 E N 0.155 120.257 120.200 -0.165 0.000 2.047 185 E HA -0.081 4.269 4.350 0.001 0.000 0.191 185 E C 2.012 178.542 176.600 -0.116 0.000 0.987 185 E CA 0.800 57.128 56.400 -0.120 0.000 0.799 185 E CB -0.056 29.590 29.700 -0.091 0.000 0.752 185 E HN 0.146 nan 8.360 nan 0.000 0.449 186 R N 0.134 120.574 120.500 -0.101 0.000 2.117 186 R HA -0.100 4.241 4.340 0.001 0.000 0.243 186 R C 2.201 178.409 176.300 -0.152 0.000 1.143 186 R CA 0.965 57.009 56.100 -0.092 0.000 0.968 186 R CB -0.683 29.598 30.300 -0.031 0.000 0.863 186 R HN 0.284 nan 8.270 nan 0.000 0.444 187 L N -0.800 120.245 121.223 -0.296 0.000 2.492 187 L HA 0.086 4.426 4.340 0.001 0.000 0.223 187 L C 1.126 177.836 176.870 -0.267 0.000 1.132 187 L CA 0.658 55.226 54.840 -0.452 0.000 0.850 187 L CB -0.125 41.380 42.059 -0.924 0.000 0.966 187 L HN 0.404 nan 8.230 nan 0.000 0.454 188 G N 0.648 109.349 108.800 -0.165 0.000 2.147 188 G HA2 -0.258 3.702 3.960 0.001 0.000 0.244 188 G HA3 -0.258 3.702 3.960 0.001 0.000 0.244 188 G C 0.212 175.081 174.900 -0.051 0.000 1.005 188 G CA -0.263 44.797 45.100 -0.067 0.000 0.713 188 G HN 0.207 nan 8.290 nan 0.000 0.515 189 L N 1.062 122.218 121.223 -0.112 0.000 2.461 189 L HA 0.281 4.621 4.340 0.001 0.000 0.272 189 L C -1.138 175.710 176.870 -0.036 0.000 1.197 189 L CA -1.723 53.077 54.840 -0.067 0.000 0.836 189 L CB 0.067 42.052 42.059 -0.124 0.000 1.105 189 L HN -0.018 nan 8.230 nan 0.000 0.477 190 P HA -0.017 nan 4.420 nan 0.000 0.258 190 P C -2.098 175.194 177.300 -0.014 0.000 1.172 190 P CA -0.847 62.252 63.100 -0.001 0.000 0.762 190 P CB 0.013 31.721 31.700 0.015 0.000 0.764 191 P HA -0.212 nan 4.420 nan 0.000 0.222 191 P C 1.160 178.454 177.300 -0.011 0.000 1.154 191 P CA 1.977 65.065 63.100 -0.020 0.000 0.874 191 P CB -0.031 31.661 31.700 -0.013 0.000 0.787 192 K N -1.545 118.855 120.400 -0.000 0.000 2.444 192 K HA 0.102 4.423 4.320 0.001 0.000 0.193 192 K C 1.821 178.431 176.600 0.017 0.000 1.024 192 K CA -0.114 56.178 56.287 0.009 0.000 1.077 192 K CB -0.399 32.108 32.500 0.012 0.000 0.833 192 K HN 0.151 nan 8.250 nan 0.000 0.517 193 I N 0.746 121.324 120.570 0.013 0.000 2.454 193 I HA -0.203 3.968 4.170 0.001 0.000 0.254 193 I C -0.386 175.757 176.117 0.043 0.000 1.156 193 I CA 0.719 62.035 61.300 0.027 0.000 1.433 193 I CB 0.367 38.382 38.000 0.026 0.000 1.082 193 I HN -0.188 nan 8.210 nan 0.000 0.432 194 V N 2.104 122.046 119.914 0.047 0.000 3.865 194 V HA -0.229 3.891 4.120 0.001 0.000 0.463 194 V C -0.193 175.970 176.094 0.114 0.000 0.682 194 V CA 1.067 63.416 62.300 0.082 0.000 1.913 194 V CB -1.771 30.098 31.823 0.077 0.000 2.326 194 V HN 0.443 nan 8.190 nan 0.000 0.496 195 I N 2.195 122.859 120.570 0.156 0.000 2.562 195 I HA 1.028 5.199 4.170 0.001 0.000 0.301 195 I C 0.502 176.901 176.117 0.470 0.000 1.003 195 I CA 0.013 61.466 61.300 0.255 0.000 1.127 195 I CB 2.304 40.426 38.000 0.203 0.000 1.304 195 I HN 0.577 nan 8.210 nan 0.000 0.446 196 G N 3.673 112.740 108.800 0.446 0.000 2.498 196 G HA2 0.533 4.493 3.960 0.001 0.000 0.312 196 G HA3 0.533 4.493 3.960 0.001 0.000 0.312 196 G C -2.231 172.758 174.900 0.149 0.000 1.230 196 G CA -0.667 44.638 45.100 0.341 0.000 0.968 196 G HN 0.747 nan 8.290 nan 0.000 0.481 197 Y N 0.293 120.351 120.300 -0.403 0.000 2.409 197 Y HA 0.636 5.187 4.550 0.001 0.000 0.343 197 Y C -0.554 175.101 175.900 -0.408 0.000 0.973 197 Y CA -0.811 56.843 58.100 -0.743 0.000 1.064 197 Y CB 2.035 39.578 38.460 -1.528 0.000 1.207 197 Y HN 0.491 nan 8.280 nan 0.000 0.452 198 Q N 3.098 122.469 119.800 -0.715 0.000 2.347 198 Q HA 0.398 4.739 4.340 0.001 0.000 0.271 198 Q C -0.826 174.718 176.000 -0.760 0.000 1.064 198 Q CA -1.070 54.426 55.803 -0.512 0.000 0.800 198 Q CB 2.116 30.640 28.738 -0.356 0.000 1.304 198 Q HN 0.741 nan 8.270 nan 0.000 0.438 199 S N 0.352 115.765 115.700 -0.478 0.000 2.579 199 S HA 0.081 4.552 4.470 0.001 0.000 0.275 199 S C 0.246 174.507 174.600 -0.565 0.000 1.345 199 S CA -0.075 57.829 58.200 -0.493 0.000 1.031 199 S CB 0.442 63.486 63.200 -0.260 0.000 0.892 199 S HN 0.757 nan 8.310 nan 0.000 0.529 200 H N 1.776 120.548 119.070 -0.497 0.000 2.423 200 H HA 0.091 4.647 4.556 0.001 0.000 0.297 200 H C 1.780 176.675 175.328 -0.723 0.000 1.075 200 H CA 0.949 56.570 56.048 -0.711 0.000 1.342 200 H CB -0.189 29.184 29.762 -0.649 0.000 1.395 200 H HN 0.805 nan 8.280 nan 0.000 0.530 201 A N 1.842 124.449 122.820 -0.354 0.000 2.711 201 A HA -0.064 4.256 4.320 0.001 0.000 0.242 201 A C 0.893 178.288 177.584 -0.315 0.000 1.607 201 A CA 0.561 52.406 52.037 -0.320 0.000 1.370 201 A CB -0.708 18.171 19.000 -0.202 0.000 0.934 201 A HN 0.595 nan 8.150 nan 0.000 0.628 202 D N -1.117 119.048 120.400 -0.390 0.000 2.162 202 D HA 0.113 4.754 4.640 0.001 0.000 0.203 202 D C 0.623 176.748 176.300 -0.292 0.000 0.967 202 D CA 1.593 55.405 54.000 -0.314 0.000 0.840 202 D CB -0.073 40.540 40.800 -0.311 0.000 0.972 202 D HN 0.223 nan 8.370 nan 0.000 0.482 210 T N 0.242 114.778 114.554 -0.030 0.000 0.786 210 T HA -0.039 4.312 4.350 0.001 0.000 0.763 210 T C 0.609 175.285 174.700 -0.039 0.000 0.997 210 T CA 1.279 63.359 62.100 -0.033 0.000 3.981 210 T CB -1.138 67.708 68.868 -0.038 0.000 2.271 210 T HN 1.121 nan 8.240 nan 0.000 0.399 211 T N 2.986 117.521 114.554 -0.032 0.000 2.649 211 T HA -0.169 4.182 4.350 0.001 0.000 0.268 211 T C 1.305 175.972 174.700 -0.055 0.000 1.036 211 T CA 2.904 64.985 62.100 -0.032 0.000 1.157 211 T CB -0.528 68.331 68.868 -0.014 0.000 0.861 211 T HN 0.884 nan 8.240 nan 0.000 0.445 212 K N 0.907 121.265 120.400 -0.069 0.000 3.192 212 K HA -0.126 4.194 4.320 0.001 0.000 0.278 212 K C -0.759 175.771 176.600 -0.115 0.000 1.164 212 K CA 0.490 56.717 56.287 -0.100 0.000 0.816 212 K CB -1.998 30.434 32.500 -0.113 0.000 1.256 212 K HN 0.640 nan 8.250 nan 0.000 0.497 213 N N 1.340 119.988 118.700 -0.086 0.000 2.399 213 N HA 0.041 4.781 4.740 0.001 0.000 0.259 213 N C 1.066 176.491 175.510 -0.142 0.000 1.160 213 N CA -0.437 52.566 53.050 -0.078 0.000 0.946 213 N CB 0.621 39.105 38.487 -0.006 0.000 1.156 213 N HN 0.145 nan 8.380 nan 0.000 0.489 214 R N 1.746 122.116 120.500 -0.216 0.000 2.083 214 R HA -0.074 4.266 4.340 0.001 0.000 0.237 214 R C -0.119 175.727 176.300 -0.756 0.000 1.137 214 R CA 1.417 57.222 56.100 -0.491 0.000 0.951 214 R CB -0.011 29.965 30.300 -0.540 0.000 0.851 214 R HN 0.434 nan 8.270 nan 0.000 0.434 215 F N -1.303 118.589 119.950 -0.096 0.000 2.631 215 F HA 0.459 4.986 4.527 0.000 0.000 0.328 215 F C -0.217 175.639 175.800 0.094 0.000 1.067 215 F CA -1.356 56.624 58.000 -0.034 0.000 0.969 215 F CB 1.593 40.541 39.000 -0.087 0.000 1.332 215 F HN -0.318 nan 8.300 nan 0.000 0.490 216 V N -0.469 119.711 119.914 0.443 0.000 3.049 216 V HA 0.942 5.062 4.120 0.001 0.000 0.309 216 V C -0.969 175.359 176.094 0.389 0.000 1.148 216 V CA -1.040 61.526 62.300 0.442 0.000 0.990 216 V CB 1.094 33.058 31.823 0.235 0.000 1.039 216 V HN 0.932 nan 8.190 nan 0.000 0.430 217 V N 0.000 120.074 119.914 0.267 0.000 2.409 217 V HA 0.000 4.120 4.120 0.001 0.000 0.244 217 V CA 0.000 62.322 62.300 0.036 0.000 1.235 217 V CB 0.000 31.695 31.823 -0.213 0.000 1.184 217 V HN 0.000 nan 8.190 nan 0.000 0.556