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 3ih0_1_A DATA FIRST_RESID 2 DATA SEQUENCE SLIASIGELL IDLISVEEGD LKDVRLFEKH PGGAPANVAV GVSRLGVKSS DATA SEQUENCE LISKVGNDPF GEYLIEELSK ENVDTRGIVK DEKKHTGIVF VQLKGASPSF DATA SEQUENCE LLYDDVAYFN XTLNDINWDI VEEAKIVNFG SVILARNPSR ETVXKVIKKI DATA SEQUENCE KGSSLIAFDV NLRLDLWRGQ EEEXIKVLEE SIKLADIVKA SEEEVLYLEN DATA SEQUENCE QGVEVKGSXL TAITLGPKGF RLIKNETVVD VPSYNVNPLD TTGAGDAFXA DATA SEQUENCE ALLVGILKLK GLDLLKLGKF ANLVAALSTQ KRGAWSTPRK DELLKYKEAR DATA SEQUENCE EVLA 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.591 174.600 -0.015 0.000 1.055 2 S CA 0.000 58.193 58.200 -0.012 0.000 1.107 2 S CB 0.000 63.191 63.200 -0.014 0.000 0.593 3 L N 2.548 123.763 121.223 -0.013 0.000 2.408 3 L HA 0.769 5.092 4.340 -0.028 0.000 0.268 3 L C -1.793 175.067 176.870 -0.016 0.000 0.986 3 L CA -0.373 54.457 54.840 -0.017 0.000 0.820 3 L CB 1.337 43.386 42.059 -0.016 0.000 1.303 3 L HN 0.750 nan 8.230 nan 0.000 0.411 4 I N 4.468 125.024 120.570 -0.023 0.000 2.406 4 I HA 0.693 4.846 4.170 -0.028 0.000 0.290 4 I C -0.282 175.819 176.117 -0.027 0.000 0.999 4 I CA -0.643 60.644 61.300 -0.020 0.000 1.124 4 I CB 1.894 39.879 38.000 -0.025 0.000 1.289 4 I HN 0.792 nan 8.210 nan 0.000 0.441 5 A N 4.723 127.531 122.820 -0.019 0.000 2.318 5 A HA 0.787 5.091 4.320 -0.028 0.000 0.324 5 A C -0.529 177.047 177.584 -0.014 0.000 1.170 5 A CA -0.412 51.608 52.037 -0.028 0.000 0.810 5 A CB 1.162 20.141 19.000 -0.035 0.000 1.198 5 A HN 0.616 nan 8.150 nan 0.000 0.484 6 S N 1.323 117.008 115.700 -0.025 0.000 2.501 6 S HA 0.671 5.124 4.470 -0.028 0.000 0.301 6 S C -0.582 174.013 174.600 -0.008 0.000 1.096 6 S CA -0.383 57.816 58.200 -0.003 0.000 1.063 6 S CB 1.231 64.414 63.200 -0.028 0.000 1.042 6 S HN 0.713 nan 8.310 nan 0.000 0.494 7 I N 2.176 122.766 120.570 0.033 0.000 2.466 7 I HA 0.764 4.918 4.170 -0.028 0.000 0.289 7 I C 0.052 176.200 176.117 0.053 0.000 1.026 7 I CA 0.222 61.530 61.300 0.013 0.000 1.078 7 I CB 1.028 39.017 38.000 -0.019 0.000 1.249 7 I HN 0.851 nan 8.210 nan 0.000 0.429 8 G N 6.424 115.225 108.800 0.001 0.000 2.356 8 G HA2 0.033 3.977 3.960 -0.028 0.000 0.266 8 G HA3 0.033 3.977 3.960 -0.028 0.000 0.266 8 G C -1.373 173.436 174.900 -0.151 0.000 1.312 8 G CA -0.579 44.509 45.100 -0.021 0.000 0.922 8 G HN 0.720 nan 8.290 nan 0.000 0.480 9 E N 0.220 120.219 120.200 -0.335 0.000 2.414 9 E HA 0.356 4.690 4.350 -0.028 0.000 0.263 9 E C -1.067 175.220 176.600 -0.522 0.000 1.000 9 E CA 0.016 55.938 56.400 -0.797 0.000 0.914 9 E CB 1.999 31.015 29.700 -1.140 0.000 0.948 9 E HN 1.039 nan 8.360 nan 0.000 0.444 10 L N 4.443 125.374 121.223 -0.487 0.000 2.439 10 L HA 0.450 4.773 4.340 -0.028 0.000 0.270 10 L C -1.685 175.096 176.870 -0.150 0.000 0.972 10 L CA -0.697 54.024 54.840 -0.198 0.000 0.836 10 L CB 1.332 43.355 42.059 -0.061 0.000 1.255 10 L HN 0.677 nan 8.230 nan 0.000 0.404 11 L N 3.136 124.290 121.223 -0.116 0.000 2.654 11 L HA 0.707 5.030 4.340 -0.028 0.000 0.257 11 L C -1.367 175.464 176.870 -0.066 0.000 1.093 11 L CA -0.832 53.986 54.840 -0.036 0.000 0.903 11 L CB 0.956 42.994 42.059 -0.035 0.000 1.520 11 L HN 0.230 nan 8.230 nan 0.000 0.402 12 I N 1.468 121.977 120.570 -0.101 0.000 2.315 12 I HA 0.362 4.515 4.170 -0.028 0.000 0.291 12 I C -0.774 175.193 176.117 -0.250 0.000 1.006 12 I CA 0.111 61.276 61.300 -0.225 0.000 1.265 12 I CB 0.852 38.578 38.000 -0.457 0.000 1.387 12 I HN 0.591 nan 8.210 nan 0.000 0.475 13 D N 7.078 127.355 120.400 -0.205 0.000 2.280 13 D HA 0.390 5.014 4.640 -0.028 0.000 0.243 13 D C -0.228 175.964 176.300 -0.181 0.000 1.129 13 D CA -0.106 53.794 54.000 -0.166 0.000 0.848 13 D CB 1.538 42.282 40.800 -0.092 0.000 1.107 13 D HN 0.288 nan 8.370 nan 0.000 0.471 14 L N 4.169 125.250 121.223 -0.236 0.000 2.297 14 L HA 0.400 4.724 4.340 -0.028 0.000 0.277 14 L C 0.109 177.090 176.870 0.185 0.000 1.040 14 L CA -0.469 54.279 54.840 -0.153 0.000 0.867 14 L CB 0.726 42.452 42.059 -0.554 0.000 1.244 14 L HN 0.205 nan 8.230 nan 0.000 0.433 15 I N 2.027 122.731 120.570 0.224 0.000 2.337 15 I HA 0.109 4.263 4.170 -0.028 0.000 0.291 15 I C 0.611 176.866 176.117 0.230 0.000 1.046 15 I CA -0.142 61.301 61.300 0.238 0.000 1.324 15 I CB 1.126 39.217 38.000 0.152 0.000 1.409 15 I HN 0.537 nan 8.210 nan 0.000 0.494 16 S N 4.796 120.611 115.700 0.191 0.000 2.575 16 S HA 0.001 4.455 4.470 -0.028 0.000 0.295 16 S C 1.325 175.854 174.600 -0.119 0.000 1.267 16 S CA -0.526 57.586 58.200 -0.147 0.000 1.074 16 S CB 1.207 64.360 63.200 -0.078 0.000 0.829 16 S HN 0.460 nan 8.310 nan 0.000 0.497 17 V N 2.533 122.325 119.914 -0.203 0.000 2.488 17 V HA -0.063 4.040 4.120 -0.028 0.000 0.246 17 V C 1.292 177.329 176.094 -0.095 0.000 1.046 17 V CA 1.397 63.631 62.300 -0.110 0.000 1.053 17 V CB -0.466 31.291 31.823 -0.110 0.000 0.679 17 V HN 0.901 nan 8.190 nan 0.000 0.458 18 E N 1.187 121.308 120.200 -0.131 0.000 2.249 18 E HA 0.355 4.688 4.350 -0.028 0.000 0.263 18 E C -0.553 176.003 176.600 -0.072 0.000 0.950 18 E CA -0.790 55.557 56.400 -0.088 0.000 0.827 18 E CB 1.288 30.935 29.700 -0.088 0.000 1.220 18 E HN 0.348 nan 8.360 nan 0.000 0.411 19 E N 0.844 121.018 120.200 -0.044 0.000 2.369 19 E HA 0.472 4.806 4.350 -0.028 0.000 0.255 19 E C 0.364 176.949 176.600 -0.025 0.000 1.172 19 E CA -0.197 56.187 56.400 -0.025 0.000 0.932 19 E CB 0.893 30.584 29.700 -0.015 0.000 1.040 19 E HN 0.877 nan 8.360 nan 0.000 0.454 20 G N 0.925 109.720 108.800 -0.008 0.000 2.440 20 G HA2 -0.075 3.868 3.960 -0.028 0.000 0.684 20 G HA3 -0.075 3.868 3.960 -0.028 0.000 0.684 20 G C -1.323 173.586 174.900 0.014 0.000 1.309 20 G CA -0.491 44.608 45.100 -0.003 0.000 0.931 20 G HN 0.553 nan 8.290 nan 0.000 0.612 21 D N -0.027 120.383 120.400 0.017 0.000 2.449 21 D HA 0.181 4.804 4.640 -0.028 0.000 0.236 21 D C 1.995 178.328 176.300 0.055 0.000 1.149 21 D CA -0.211 53.807 54.000 0.030 0.000 0.878 21 D CB 0.988 41.799 40.800 0.018 0.000 1.198 21 D HN 0.374 nan 8.370 nan 0.000 0.446 22 L N 1.682 122.957 121.223 0.088 0.000 2.129 22 L HA -0.233 4.090 4.340 -0.028 0.000 0.212 22 L C 2.403 179.346 176.870 0.122 0.000 1.087 22 L CA 1.290 56.224 54.840 0.157 0.000 0.757 22 L CB -0.290 41.870 42.059 0.168 0.000 0.896 22 L HN 0.479 nan 8.230 nan 0.000 0.434 23 K N 0.043 120.479 120.400 0.061 0.000 2.103 23 K HA -0.218 4.085 4.320 -0.028 0.000 0.207 23 K C 1.255 177.880 176.600 0.041 0.000 1.048 23 K CA 1.929 58.237 56.287 0.036 0.000 0.930 23 K CB 0.043 32.552 32.500 0.015 0.000 0.716 23 K HN 0.358 nan 8.250 nan 0.000 0.444 24 D N 0.277 120.698 120.400 0.036 0.000 2.366 24 D HA 0.008 4.631 4.640 -0.028 0.000 0.205 24 D C 0.208 176.511 176.300 0.005 0.000 1.022 24 D CA 0.075 54.086 54.000 0.018 0.000 0.868 24 D CB 0.280 41.083 40.800 0.004 0.000 0.953 24 D HN -0.037 nan 8.370 nan 0.000 0.514 25 V N 1.937 121.854 119.914 0.005 0.000 2.617 25 V HA -0.083 4.020 4.120 -0.028 0.000 0.304 25 V C 1.573 177.594 176.094 -0.122 0.000 1.040 25 V CA 0.703 62.932 62.300 -0.119 0.000 1.149 25 V CB 0.840 32.526 31.823 -0.229 0.000 0.914 25 V HN 0.034 nan 8.190 nan 0.000 0.487 26 R N 3.507 123.901 120.500 -0.177 0.000 2.195 26 R HA 0.369 4.693 4.340 -0.028 0.000 0.197 26 R C -0.216 176.015 176.300 -0.115 0.000 0.990 26 R CA 0.221 56.272 56.100 -0.082 0.000 1.048 26 R CB 0.229 30.498 30.300 -0.052 0.000 0.997 26 R HN 0.489 nan 8.270 nan 0.000 0.502 27 L N 0.994 122.034 121.223 -0.306 0.000 2.346 27 L HA 0.481 4.804 4.340 -0.028 0.000 0.276 27 L C -1.129 175.447 176.870 -0.489 0.000 1.006 27 L CA -0.757 53.946 54.840 -0.228 0.000 0.817 27 L CB 1.704 43.686 42.059 -0.127 0.000 1.272 27 L HN -0.127 nan 8.230 nan 0.000 0.421 28 F N 0.421 120.401 119.950 0.050 0.000 2.556 28 F HA 0.429 4.963 4.527 0.011 0.000 0.314 28 F C 0.017 175.812 175.800 -0.008 0.000 1.106 28 F CA -0.673 57.360 58.000 0.056 0.000 0.911 28 F CB 2.074 41.151 39.000 0.128 0.000 1.190 28 F HN 0.354 nan 8.300 nan 0.000 0.448 29 E N 2.137 122.420 120.200 0.138 0.000 2.166 29 E HA 0.255 4.589 4.350 -0.028 0.000 0.275 29 E C -0.790 175.734 176.600 -0.126 0.000 0.941 29 E CA -1.046 55.347 56.400 -0.012 0.000 0.784 29 E CB 2.029 31.752 29.700 0.037 0.000 1.115 29 E HN 0.432 nan 8.360 nan 0.000 0.399 30 K N 4.098 124.288 120.400 -0.351 0.000 2.234 30 K HA 0.208 4.511 4.320 -0.028 0.000 0.282 30 K C -0.953 175.226 176.600 -0.701 0.000 1.039 30 K CA -0.228 55.773 56.287 -0.475 0.000 0.928 30 K CB 0.649 32.807 32.500 -0.570 0.000 1.039 30 K HN 0.535 nan 8.250 nan 0.000 0.470 31 H N 2.386 121.330 119.070 -0.209 0.000 3.012 31 H HA 0.302 4.838 4.556 -0.033 0.000 0.367 31 H C -2.627 172.577 175.328 -0.208 0.000 1.211 31 H CA -1.933 54.010 56.048 -0.175 0.000 1.139 31 H CB 1.857 31.486 29.762 -0.221 0.000 1.838 31 H HN 0.544 nan 8.280 nan 0.000 0.550 32 P HA 0.302 nan 4.420 nan 0.000 0.275 32 P C -0.019 177.079 177.300 -0.337 0.000 1.228 32 P CA 0.023 62.911 63.100 -0.354 0.000 0.786 32 P CB 0.973 32.175 31.700 -0.830 0.000 0.927 33 G N -0.257 108.460 108.800 -0.138 0.000 2.749 33 G HA2 0.667 4.611 3.960 -0.028 0.000 0.300 33 G HA3 0.667 4.611 3.960 -0.028 0.000 0.300 33 G C -0.886 173.989 174.900 -0.043 0.000 1.352 33 G CA -0.633 44.417 45.100 -0.084 0.000 0.789 33 G HN 0.737 nan 8.290 nan 0.000 0.509 34 G N -1.709 107.039 108.800 -0.086 0.000 3.444 34 G HA2 0.416 4.360 3.960 -0.028 0.000 0.685 34 G HA3 0.416 4.360 3.960 -0.028 0.000 0.685 34 G C 0.854 175.704 174.900 -0.083 0.000 1.145 34 G CA 0.665 45.673 45.100 -0.154 0.000 0.973 34 G HN 1.998 nan 8.290 nan 0.000 0.525 35 A N 4.099 126.853 122.820 -0.111 0.000 1.881 35 A HA -0.039 4.264 4.320 -0.028 0.000 0.219 35 A C 0.732 178.274 177.584 -0.071 0.000 1.215 35 A CA 2.923 54.910 52.037 -0.082 0.000 0.648 35 A CB -1.206 17.730 19.000 -0.107 0.000 0.832 35 A HN 0.611 nan 8.150 nan 0.000 0.455 36 P HA -0.125 nan 4.420 nan 0.000 0.215 36 P C 1.705 178.962 177.300 -0.073 0.000 1.153 36 P CA 2.018 65.078 63.100 -0.065 0.000 0.853 36 P CB -0.142 31.524 31.700 -0.056 0.000 0.788 37 A N -0.441 122.344 122.820 -0.060 0.000 1.898 37 A HA -0.197 4.107 4.320 -0.028 0.000 0.216 37 A C 2.079 179.602 177.584 -0.101 0.000 1.181 37 A CA 1.692 53.701 52.037 -0.046 0.000 0.620 37 A CB -1.391 17.646 19.000 0.061 0.000 0.819 37 A HN 0.114 nan 8.150 nan 0.000 0.442 38 N N 0.384 119.088 118.700 0.006 0.000 2.120 38 N HA -0.128 4.595 4.740 -0.028 0.000 0.188 38 N C 1.672 177.073 175.510 -0.181 0.000 1.024 38 N CA 1.649 54.681 53.050 -0.030 0.000 0.852 38 N CB -0.707 37.848 38.487 0.114 0.000 1.003 38 N HN 0.266 nan 8.380 nan 0.000 0.424 39 V N 1.575 121.414 119.914 -0.126 0.000 2.358 39 V HA -0.173 3.930 4.120 -0.028 0.000 0.246 39 V C 2.445 178.439 176.094 -0.167 0.000 1.047 39 V CA 1.691 63.913 62.300 -0.129 0.000 1.035 39 V CB -1.033 30.735 31.823 -0.091 0.000 0.658 39 V HN 0.300 nan 8.190 nan 0.000 0.452 40 A N -0.078 122.634 122.820 -0.180 0.000 1.883 40 A HA -0.197 4.107 4.320 -0.028 0.000 0.217 40 A C 2.407 179.828 177.584 -0.272 0.000 1.186 40 A CA 2.327 54.249 52.037 -0.192 0.000 0.624 40 A CB -0.804 18.089 19.000 -0.178 0.000 0.822 40 A HN 0.336 nan 8.150 nan 0.000 0.444 41 V N -0.108 119.540 119.914 -0.443 0.000 2.343 41 V HA -0.183 3.920 4.120 -0.028 0.000 0.247 41 V C 2.818 178.696 176.094 -0.360 0.000 1.051 41 V CA 1.958 63.915 62.300 -0.572 0.000 1.036 41 V CB -1.477 29.634 31.823 -1.187 0.000 0.654 41 V HN 0.639 nan 8.190 nan 0.000 0.451 42 G N -0.183 108.441 108.800 -0.293 0.000 2.440 42 G HA2 -0.219 3.724 3.960 -0.028 0.000 0.218 42 G HA3 -0.219 3.724 3.960 -0.028 0.000 0.218 42 G C 1.678 176.497 174.900 -0.135 0.000 1.154 42 G CA 1.278 46.268 45.100 -0.183 0.000 0.767 42 G HN 0.384 nan 8.290 nan 0.000 0.552 43 V N 0.780 120.616 119.914 -0.130 0.000 2.295 43 V HA -0.195 3.909 4.120 -0.028 0.000 0.246 43 V C 3.032 179.080 176.094 -0.078 0.000 1.049 43 V CA 2.283 64.531 62.300 -0.086 0.000 1.024 43 V CB -0.517 31.256 31.823 -0.082 0.000 0.648 43 V HN 0.498 nan 8.190 nan 0.000 0.447 44 S N -0.418 115.215 115.700 -0.111 0.000 2.368 44 S HA -0.213 4.240 4.470 -0.028 0.000 0.225 44 S C 2.169 176.724 174.600 -0.074 0.000 1.030 44 S CA 1.533 59.675 58.200 -0.096 0.000 0.999 44 S CB -0.267 62.855 63.200 -0.130 0.000 0.844 44 S HN 0.567 nan 8.310 nan 0.000 0.459 45 R N 0.277 120.724 120.500 -0.088 0.000 2.120 45 R HA 0.063 4.386 4.340 -0.028 0.000 0.234 45 R C 1.900 178.189 176.300 -0.019 0.000 1.123 45 R CA 1.241 57.307 56.100 -0.056 0.000 0.975 45 R CB -0.419 29.842 30.300 -0.066 0.000 0.866 45 R HN 0.431 nan 8.270 nan 0.000 0.446 46 L N -0.092 121.124 121.223 -0.012 0.000 2.650 46 L HA 0.109 4.432 4.340 -0.028 0.000 0.235 46 L C 1.093 177.985 176.870 0.037 0.000 1.149 46 L CA 0.477 55.342 54.840 0.041 0.000 0.887 46 L CB -0.009 42.095 42.059 0.076 0.000 1.021 46 L HN 0.480 nan 8.230 nan 0.000 0.441 47 G N -0.237 108.566 108.800 0.005 0.000 2.157 47 G HA2 -0.235 3.708 3.960 -0.028 0.000 0.248 47 G HA3 -0.235 3.708 3.960 -0.028 0.000 0.248 47 G C 0.119 175.012 174.900 -0.011 0.000 0.979 47 G CA -0.004 45.095 45.100 -0.001 0.000 0.650 47 G HN 0.122 nan 8.290 nan 0.000 0.529 48 V N 0.826 120.730 119.914 -0.016 0.000 2.532 48 V HA 0.415 4.518 4.120 -0.028 0.000 0.295 48 V C 0.882 176.956 176.094 -0.034 0.000 1.041 48 V CA -0.944 61.343 62.300 -0.022 0.000 0.926 48 V CB 1.721 33.532 31.823 -0.019 0.000 0.992 48 V HN 0.304 nan 8.190 nan 0.000 0.457 49 K N 2.425 122.807 120.400 -0.031 0.000 2.453 49 K HA 0.212 4.515 4.320 -0.028 0.000 0.280 49 K C 0.072 176.647 176.600 -0.043 0.000 1.045 49 K CA 0.396 56.661 56.287 -0.035 0.000 1.059 49 K CB 0.466 32.949 32.500 -0.027 0.000 0.901 49 K HN 0.676 nan 8.250 nan 0.000 0.475 50 S N 2.028 117.694 115.700 -0.056 0.000 2.532 50 S HA 0.426 4.880 4.470 -0.028 0.000 0.299 50 S C -1.067 173.492 174.600 -0.069 0.000 1.105 50 S CA -0.700 57.459 58.200 -0.068 0.000 1.018 50 S CB 1.254 64.397 63.200 -0.094 0.000 1.021 50 S HN 0.434 nan 8.310 nan 0.000 0.483 51 S N 3.218 118.881 115.700 -0.062 0.000 2.513 51 S HA 0.678 5.131 4.470 -0.028 0.000 0.299 51 S C -1.350 173.211 174.600 -0.066 0.000 1.087 51 S CA -0.589 57.574 58.200 -0.061 0.000 1.012 51 S CB 1.418 64.588 63.200 -0.051 0.000 1.044 51 S HN 0.725 nan 8.310 nan 0.000 0.485 52 L N 4.018 125.200 121.223 -0.068 0.000 2.333 52 L HA 0.648 4.972 4.340 -0.028 0.000 0.280 52 L C -1.364 175.470 176.870 -0.060 0.000 1.004 52 L CA -0.330 54.470 54.840 -0.065 0.000 0.820 52 L CB 0.787 42.804 42.059 -0.070 0.000 1.247 52 L HN 0.641 nan 8.230 nan 0.000 0.416 53 I N 4.828 125.360 120.570 -0.063 0.000 2.328 53 I HA 0.549 4.702 4.170 -0.028 0.000 0.287 53 I C 0.112 176.196 176.117 -0.054 0.000 1.012 53 I CA -0.024 61.231 61.300 -0.074 0.000 1.195 53 I CB 1.245 39.180 38.000 -0.108 0.000 1.350 53 I HN 0.733 nan 8.210 nan 0.000 0.464 54 S N 5.730 121.407 115.700 -0.038 0.000 2.755 54 S HA 0.564 5.017 4.470 -0.028 0.000 0.286 54 S C -1.642 172.965 174.600 0.011 0.000 1.207 54 S CA -0.718 57.475 58.200 -0.012 0.000 0.892 54 S CB 1.987 65.175 63.200 -0.021 0.000 1.240 54 S HN 0.589 nan 8.310 nan 0.000 0.525 55 K N 1.426 121.857 120.400 0.051 0.000 2.553 55 K HA 0.637 4.940 4.320 -0.028 0.000 0.250 55 K C -1.209 175.444 176.600 0.088 0.000 0.953 55 K CA -0.632 55.689 56.287 0.056 0.000 0.800 55 K CB 1.650 34.181 32.500 0.052 0.000 1.243 55 K HN 0.604 nan 8.250 nan 0.000 0.435 56 V N -0.058 119.899 119.914 0.072 0.000 3.158 56 V HA 0.855 4.959 4.120 -0.028 0.000 0.315 56 V C 0.213 176.351 176.094 0.074 0.000 1.148 56 V CA -0.687 61.670 62.300 0.095 0.000 1.042 56 V CB 1.487 33.369 31.823 0.099 0.000 1.101 56 V HN 0.759 nan 8.190 nan 0.000 0.448 57 G N 0.229 109.086 108.800 0.094 0.000 2.504 57 G HA2 0.318 4.261 3.960 -0.028 0.000 0.288 57 G HA3 0.318 4.261 3.960 -0.028 0.000 0.288 57 G C -0.224 174.716 174.900 0.067 0.000 1.182 57 G CA -0.519 44.619 45.100 0.064 0.000 0.894 57 G HN 0.988 nan 8.290 nan 0.000 0.521 58 N N 0.543 119.264 118.700 0.035 0.000 3.124 58 N HA 0.229 4.953 4.740 -0.028 0.000 0.284 58 N C -0.925 174.622 175.510 0.063 0.000 1.209 58 N CA -0.549 52.524 53.050 0.038 0.000 1.149 58 N CB -0.154 38.340 38.487 0.011 0.000 1.434 58 N HN 0.587 nan 8.380 nan 0.000 0.529 59 D N -0.569 119.878 120.400 0.079 0.000 2.615 59 D HA 0.371 4.994 4.640 -0.028 0.000 0.267 59 D C -2.317 173.999 176.300 0.027 0.000 1.236 59 D CA -1.450 52.580 54.000 0.049 0.000 0.839 59 D CB 0.544 41.396 40.800 0.086 0.000 1.380 59 D HN -0.124 nan 8.370 nan 0.000 0.433 60 P HA -0.126 nan 4.420 nan 0.000 0.217 60 P C 0.913 178.322 177.300 0.182 0.000 1.151 60 P CA 1.195 64.285 63.100 -0.016 0.000 0.849 60 P CB -0.030 31.571 31.700 -0.166 0.000 0.787 61 F N -0.728 119.247 119.950 0.040 0.000 2.259 61 F HA 0.074 4.586 4.527 -0.026 0.000 0.298 61 F C 2.480 178.362 175.800 0.135 0.000 1.088 61 F CA 0.984 59.030 58.000 0.078 0.000 1.358 61 F CB -1.839 37.169 39.000 0.014 0.000 1.040 61 F HN -0.057 nan 8.300 nan 0.000 0.505 62 G N -0.285 108.683 108.800 0.279 0.000 2.402 62 G HA2 -0.202 3.741 3.960 -0.028 0.000 0.216 62 G HA3 -0.202 3.741 3.960 -0.028 0.000 0.216 62 G C 1.604 176.597 174.900 0.155 0.000 1.162 62 G CA 0.530 45.742 45.100 0.186 0.000 0.777 62 G HN 0.332 nan 8.290 nan 0.000 0.539 63 E N -0.708 119.587 120.200 0.159 0.000 2.106 63 E HA -0.126 4.208 4.350 -0.028 0.000 0.192 63 E C 2.028 178.721 176.600 0.154 0.000 0.984 63 E CA 0.868 57.345 56.400 0.128 0.000 0.806 63 E CB -0.256 29.512 29.700 0.113 0.000 0.750 63 E HN 0.563 nan 8.360 nan 0.000 0.458 64 Y N 1.421 121.777 120.300 0.094 0.000 2.145 64 Y HA -0.211 4.322 4.550 -0.028 0.000 0.286 64 Y C 1.801 177.730 175.900 0.049 0.000 1.145 64 Y CA 1.435 59.576 58.100 0.068 0.000 1.148 64 Y CB -0.244 38.263 38.460 0.079 0.000 0.981 64 Y HN -0.060 nan 8.280 nan 0.000 0.507 65 L N -0.347 120.846 121.223 -0.051 0.000 2.017 65 L HA -0.222 4.101 4.340 -0.028 0.000 0.208 65 L C 2.490 179.322 176.870 -0.063 0.000 1.073 65 L CA 1.622 56.381 54.840 -0.134 0.000 0.745 65 L CB -0.621 41.453 42.059 0.025 0.000 0.894 65 L HN 0.251 nan 8.230 nan 0.000 0.432 66 I N -0.264 120.305 120.570 -0.003 0.000 2.208 66 I HA -0.288 3.866 4.170 -0.028 0.000 0.245 66 I C 2.487 178.597 176.117 -0.012 0.000 1.097 66 I CA 1.395 62.697 61.300 0.005 0.000 1.363 66 I CB -0.376 37.637 38.000 0.022 0.000 1.051 66 I HN 0.292 nan 8.210 nan 0.000 0.413 67 E N 0.572 120.758 120.200 -0.024 0.000 2.058 67 E HA -0.226 4.108 4.350 -0.028 0.000 0.194 67 E C 2.134 178.711 176.600 -0.039 0.000 0.997 67 E CA 1.114 57.502 56.400 -0.022 0.000 0.801 67 E CB -0.126 29.572 29.700 -0.002 0.000 0.746 67 E HN 0.422 nan 8.360 nan 0.000 0.450 68 E N 0.791 120.917 120.200 -0.122 0.000 2.118 68 E HA -0.162 4.171 4.350 -0.028 0.000 0.195 68 E C 2.272 178.960 176.600 0.147 0.000 0.992 68 E CA 0.747 57.125 56.400 -0.036 0.000 0.804 68 E CB -0.227 29.321 29.700 -0.254 0.000 0.741 68 E HN 0.319 nan 8.360 nan 0.000 0.458 69 L N 0.725 122.009 121.223 0.102 0.000 2.093 69 L HA -0.134 4.189 4.340 -0.028 0.000 0.208 69 L C 2.433 179.280 176.870 -0.038 0.000 1.085 69 L CA 0.937 55.784 54.840 0.012 0.000 0.755 69 L CB -0.244 41.809 42.059 -0.010 0.000 0.904 69 L HN 0.010 nan 8.230 nan 0.000 0.435 70 S N -0.346 115.345 115.700 -0.015 0.000 2.402 70 S HA -0.151 4.302 4.470 -0.028 0.000 0.229 70 S C 1.849 176.442 174.600 -0.013 0.000 1.021 70 S CA 1.061 59.250 58.200 -0.019 0.000 0.974 70 S CB -0.102 63.093 63.200 -0.008 0.000 0.800 70 S HN 0.366 nan 8.310 nan 0.000 0.484 71 K N 0.865 121.269 120.400 0.007 0.000 2.283 71 K HA 0.008 4.311 4.320 -0.028 0.000 0.202 71 K C 1.244 177.847 176.600 0.004 0.000 1.048 71 K CA 0.742 57.040 56.287 0.018 0.000 0.948 71 K CB 0.042 32.569 32.500 0.045 0.000 0.742 71 K HN 0.202 nan 8.250 nan 0.000 0.458 72 E N 0.646 120.830 120.200 -0.027 0.000 2.465 72 E HA 0.027 4.361 4.350 -0.028 0.000 0.191 72 E C -0.332 176.208 176.600 -0.099 0.000 1.053 72 E CA -0.006 56.342 56.400 -0.085 0.000 0.869 72 E CB 0.149 29.718 29.700 -0.219 0.000 0.977 72 E HN 0.220 nan 8.360 nan 0.000 0.483 73 N N -0.027 118.633 118.700 -0.068 0.000 2.776 73 N HA -0.150 4.573 4.740 -0.028 0.000 0.250 73 N C -0.385 175.078 175.510 -0.078 0.000 1.112 73 N CA 0.485 53.499 53.050 -0.060 0.000 0.733 73 N CB -1.670 36.787 38.487 -0.050 0.000 1.097 73 N HN -0.008 nan 8.380 nan 0.000 0.558 74 V N 1.107 120.960 119.914 -0.102 0.000 2.498 74 V HA 0.095 4.199 4.120 -0.028 0.000 0.279 74 V C 0.781 176.831 176.094 -0.075 0.000 1.048 74 V CA -0.546 61.688 62.300 -0.111 0.000 0.967 74 V CB 1.590 33.317 31.823 -0.160 0.000 0.988 74 V HN 0.118 nan 8.190 nan 0.000 0.473 75 D N 3.503 123.864 120.400 -0.065 0.000 2.382 75 D HA 0.064 4.687 4.640 -0.028 0.000 0.259 75 D C 1.137 177.409 176.300 -0.046 0.000 1.224 75 D CA 0.349 54.320 54.000 -0.047 0.000 0.894 75 D CB 1.178 41.953 40.800 -0.042 0.000 1.127 75 D HN 0.736 nan 8.370 nan 0.000 0.487 76 T N 0.760 115.293 114.554 -0.036 0.000 3.105 76 T HA 0.150 4.483 4.350 -0.028 0.000 0.253 76 T C 1.565 176.251 174.700 -0.023 0.000 1.047 76 T CA -0.313 61.770 62.100 -0.029 0.000 0.944 76 T CB -0.027 68.829 68.868 -0.020 0.000 1.016 76 T HN 0.303 nan 8.240 nan 0.000 0.544 77 R N 0.972 121.458 120.500 -0.024 0.000 2.127 77 R HA 0.008 4.331 4.340 -0.028 0.000 0.238 77 R C 2.408 178.692 176.300 -0.026 0.000 1.134 77 R CA 1.388 57.477 56.100 -0.019 0.000 0.975 77 R CB -0.503 29.786 30.300 -0.017 0.000 0.865 77 R HN 0.518 nan 8.270 nan 0.000 0.447 78 G N 0.279 109.056 108.800 -0.038 0.000 3.088 78 G HA2 0.091 4.034 3.960 -0.028 0.000 0.212 78 G HA3 0.091 4.034 3.960 -0.028 0.000 0.212 78 G C 0.369 175.241 174.900 -0.046 0.000 1.173 78 G CA -0.265 44.803 45.100 -0.054 0.000 0.779 78 G HN 0.096 nan 8.290 nan 0.000 0.540 79 I N 1.773 122.327 120.570 -0.027 0.000 2.297 79 I HA 0.204 4.357 4.170 -0.028 0.000 0.291 79 I C -0.266 175.849 176.117 -0.003 0.000 1.033 79 I CA -0.597 60.695 61.300 -0.014 0.000 1.253 79 I CB 1.704 39.701 38.000 -0.005 0.000 1.396 79 I HN -0.271 nan 8.210 nan 0.000 0.476 80 V N 7.014 126.927 119.914 -0.001 0.000 2.644 80 V HA 0.247 4.350 4.120 -0.028 0.000 0.295 80 V C 0.351 176.455 176.094 0.017 0.000 1.053 80 V CA -0.772 61.531 62.300 0.005 0.000 0.987 80 V CB 1.528 33.351 31.823 0.001 0.000 1.006 80 V HN 0.611 nan 8.190 nan 0.000 0.472 81 K N 2.730 123.139 120.400 0.016 0.000 2.234 81 K HA 0.288 4.591 4.320 -0.028 0.000 0.277 81 K C -0.639 175.966 176.600 0.009 0.000 1.038 81 K CA -0.544 55.755 56.287 0.020 0.000 0.888 81 K CB 0.985 33.497 32.500 0.020 0.000 1.091 81 K HN 0.632 nan 8.250 nan 0.000 0.467 82 D N 2.766 123.168 120.400 0.004 0.000 2.277 82 D HA 0.023 4.646 4.640 -0.028 0.000 0.249 82 D C 0.413 176.688 176.300 -0.042 0.000 1.134 82 D CA 0.011 54.002 54.000 -0.016 0.000 0.863 82 D CB 1.221 42.008 40.800 -0.021 0.000 1.143 82 D HN 0.418 nan 8.370 nan 0.000 0.458 83 E N 2.380 122.555 120.200 -0.041 0.000 2.371 83 E HA -0.024 4.309 4.350 -0.028 0.000 0.194 83 E C 0.806 177.351 176.600 -0.090 0.000 1.012 83 E CA 0.537 56.905 56.400 -0.053 0.000 0.860 83 E CB 0.481 30.163 29.700 -0.029 0.000 0.811 83 E HN 0.409 nan 8.360 nan 0.000 0.502 84 K N 0.174 120.519 120.400 -0.092 0.000 2.360 84 K HA 0.158 4.461 4.320 -0.028 0.000 0.196 84 K C 0.411 176.919 176.600 -0.154 0.000 1.049 84 K CA 0.184 56.407 56.287 -0.105 0.000 1.049 84 K CB 1.214 33.681 32.500 -0.055 0.000 0.881 84 K HN -0.111 nan 8.250 nan 0.000 0.542 85 K N 0.665 120.959 120.400 -0.176 0.000 2.426 85 K HA 0.357 4.660 4.320 -0.028 0.000 0.251 85 K C -0.657 175.803 176.600 -0.233 0.000 0.941 85 K CA -0.639 55.546 56.287 -0.170 0.000 0.808 85 K CB 1.708 34.172 32.500 -0.060 0.000 1.265 85 K HN 0.016 nan 8.250 nan 0.000 0.432 86 H N -0.187 118.895 119.070 0.021 0.000 2.495 86 H HA 0.226 4.766 4.556 -0.027 0.000 0.350 86 H C -0.071 175.289 175.328 0.053 0.000 1.202 86 H CA 0.004 56.069 56.048 0.027 0.000 1.322 86 H CB 0.867 30.637 29.762 0.014 0.000 1.544 86 H HN 0.345 nan 8.280 nan 0.000 0.565 87 T N 1.417 116.116 114.554 0.242 0.000 2.933 87 T HA 0.060 4.394 4.350 -0.028 0.000 0.306 87 T C 0.987 175.809 174.700 0.203 0.000 1.045 87 T CA 0.287 62.515 62.100 0.214 0.000 1.143 87 T CB 0.099 69.126 68.868 0.266 0.000 1.003 87 T HN 0.739 nan 8.240 nan 0.000 0.540 88 G N 2.223 111.157 108.800 0.224 0.000 2.554 88 G HA2 0.483 4.426 3.960 -0.028 0.000 0.238 88 G HA3 0.483 4.426 3.960 -0.028 0.000 0.238 88 G C -0.133 174.871 174.900 0.174 0.000 1.259 88 G CA -0.557 44.701 45.100 0.263 0.000 0.843 88 G HN 0.929 nan 8.290 nan 0.000 0.582 89 I N -1.533 119.116 120.570 0.132 0.000 2.827 89 I HA 0.769 4.923 4.170 -0.028 0.000 0.298 89 I C -1.395 174.714 176.117 -0.014 0.000 1.235 89 I CA -1.355 59.907 61.300 -0.063 0.000 1.021 89 I CB 2.347 40.210 38.000 -0.229 0.000 1.259 89 I HN 0.527 nan 8.210 nan 0.000 0.427 90 V N 5.207 125.013 119.914 -0.180 0.000 2.668 90 V HA 0.557 4.661 4.120 -0.028 0.000 0.304 90 V C -1.648 174.320 176.094 -0.211 0.000 1.071 90 V CA -0.293 61.985 62.300 -0.036 0.000 0.894 90 V CB 2.081 33.898 31.823 -0.010 0.000 1.008 90 V HN 0.634 nan 8.190 nan 0.000 0.425 91 F N 5.701 125.715 119.950 0.106 0.000 2.411 91 F HA 0.678 5.184 4.527 -0.036 0.000 0.350 91 F C 0.285 176.201 175.800 0.194 0.000 1.114 91 F CA -0.318 57.704 58.000 0.036 0.000 1.135 91 F CB 1.809 40.754 39.000 -0.090 0.000 1.120 91 F HN 0.299 nan 8.300 nan 0.000 0.495 92 V N 2.983 123.107 119.914 0.350 0.000 2.604 92 V HA 0.467 4.570 4.120 -0.028 0.000 0.305 92 V C -0.774 175.496 176.094 0.294 0.000 1.043 92 V CA -0.866 61.616 62.300 0.303 0.000 0.888 92 V CB 1.819 33.745 31.823 0.171 0.000 0.995 92 V HN 0.566 nan 8.190 nan 0.000 0.429 93 Q N 3.089 123.031 119.800 0.236 0.000 2.401 93 Q HA 0.533 4.856 4.340 -0.028 0.000 0.260 93 Q C -0.336 175.734 176.000 0.117 0.000 1.034 93 Q CA -0.109 55.789 55.803 0.159 0.000 0.737 93 Q CB 1.414 30.235 28.738 0.137 0.000 1.227 93 Q HN 0.711 nan 8.270 nan 0.000 0.488 94 L N 1.768 123.040 121.223 0.083 0.000 2.375 94 L HA 0.222 4.545 4.340 -0.028 0.000 0.215 94 L C 0.504 177.397 176.870 0.037 0.000 1.108 94 L CA 0.321 55.195 54.840 0.057 0.000 0.830 94 L CB 0.046 42.125 42.059 0.033 0.000 0.959 94 L HN 0.392 nan 8.230 nan 0.000 0.457 95 K N 0.320 120.738 120.400 0.031 0.000 2.138 95 K HA 0.490 4.794 4.320 -0.028 0.000 0.251 95 K C 0.433 177.045 176.600 0.019 0.000 1.015 95 K CA 0.346 56.643 56.287 0.017 0.000 0.917 95 K CB 0.563 33.067 32.500 0.007 0.000 1.021 95 K HN 0.087 nan 8.250 nan 0.000 0.485 96 G N -0.384 108.423 108.800 0.011 0.000 2.712 96 G HA2 -0.108 3.835 3.960 -0.028 0.000 0.683 96 G HA3 -0.108 3.835 3.960 -0.028 0.000 0.683 96 G C 0.390 175.296 174.900 0.010 0.000 1.320 96 G CA -0.341 44.765 45.100 0.010 0.000 0.847 96 G HN 0.589 nan 8.290 nan 0.000 0.553 97 A N -0.557 122.267 122.820 0.008 0.000 2.014 97 A HA 0.471 4.774 4.320 -0.028 0.000 0.218 97 A C 1.737 179.327 177.584 0.010 0.000 1.163 97 A CA 2.328 54.369 52.037 0.007 0.000 0.652 97 A CB -0.324 18.678 19.000 0.005 0.000 0.808 97 A HN 2.377 nan 8.150 nan 0.000 0.449 98 S N 0.891 116.598 115.700 0.011 0.000 2.399 98 S HA 0.520 4.973 4.470 -0.028 0.000 0.215 98 S C -2.651 171.962 174.600 0.022 0.000 1.456 98 S CA -1.426 56.782 58.200 0.013 0.000 1.199 98 S CB 0.934 64.137 63.200 0.005 0.000 1.063 98 S HN 0.275 nan 8.310 nan 0.000 0.476 99 P HA 0.349 nan 4.420 nan 0.000 0.269 99 P C -0.209 177.132 177.300 0.069 0.000 1.215 99 P CA -0.043 63.093 63.100 0.060 0.000 0.780 99 P CB 1.006 32.748 31.700 0.070 0.000 0.898 100 S N 0.660 116.419 115.700 0.098 0.000 2.671 100 S HA 0.874 5.327 4.470 -0.028 0.000 0.277 100 S C -0.888 173.835 174.600 0.205 0.000 1.165 100 S CA -0.745 57.490 58.200 0.059 0.000 0.822 100 S CB 1.608 64.805 63.200 -0.005 0.000 1.150 100 S HN 0.563 nan 8.310 nan 0.000 0.479 101 F N -1.222 118.784 119.950 0.093 0.000 2.713 101 F HA 0.849 5.356 4.527 -0.033 0.000 0.311 101 F C -2.160 173.720 175.800 0.133 0.000 1.141 101 F CA -1.344 56.731 58.000 0.126 0.000 0.939 101 F CB 1.229 40.292 39.000 0.106 0.000 1.325 101 F HN 0.661 nan 8.300 nan 0.000 0.453 102 L N 3.694 125.230 121.223 0.521 0.000 2.442 102 L HA 0.581 4.904 4.340 -0.028 0.000 0.261 102 L C -1.799 175.393 176.870 0.536 0.000 1.000 102 L CA -0.663 54.415 54.840 0.398 0.000 0.882 102 L CB 1.232 43.477 42.059 0.310 0.000 1.207 102 L HN 0.886 nan 8.230 nan 0.000 0.443 103 L N 4.363 125.902 121.223 0.527 0.000 2.276 103 L HA 0.470 4.793 4.340 -0.028 0.000 0.286 103 L C -1.044 175.997 176.870 0.284 0.000 1.061 103 L CA -0.451 54.637 54.840 0.414 0.000 0.807 103 L CB 0.694 42.973 42.059 0.367 0.000 1.177 103 L HN 0.518 nan 8.230 nan 0.000 0.429 104 Y N 3.926 124.358 120.300 0.220 0.000 2.436 104 Y HA 0.079 4.611 4.550 -0.030 0.000 0.343 104 Y C 1.144 177.144 175.900 0.167 0.000 1.008 104 Y CA -0.453 57.749 58.100 0.171 0.000 1.241 104 Y CB 0.704 39.259 38.460 0.158 0.000 1.153 104 Y HN 0.700 nan 8.280 nan 0.000 0.521 105 D N 0.053 120.527 120.400 0.123 0.000 2.305 105 D HA -0.100 4.524 4.640 -0.028 0.000 0.206 105 D C 0.098 176.440 176.300 0.069 0.000 0.974 105 D CA 0.440 54.508 54.000 0.113 0.000 0.871 105 D CB 0.064 40.787 40.800 -0.128 0.000 0.947 105 D HN 0.352 nan 8.370 nan 0.000 0.516 106 D N 1.218 121.656 120.400 0.063 0.000 2.563 106 D HA 0.193 4.816 4.640 -0.028 0.000 0.222 106 D C -0.181 176.162 176.300 0.073 0.000 1.145 106 D CA -0.297 53.729 54.000 0.043 0.000 1.001 106 D CB 0.317 41.137 40.800 0.034 0.000 1.049 106 D HN 0.070 nan 8.370 nan 0.000 0.515 107 V N -1.225 118.702 119.914 0.021 0.000 3.141 107 V HA 0.757 4.861 4.120 -0.028 0.000 0.312 107 V C 1.477 177.498 176.094 -0.121 0.000 1.157 107 V CA -0.482 61.794 62.300 -0.040 0.000 1.041 107 V CB 1.026 32.800 31.823 -0.081 0.000 1.071 107 V HN 0.059 nan 8.190 nan 0.000 0.441 108 A N 0.723 123.502 122.820 -0.067 0.000 1.892 108 A HA -0.179 4.125 4.320 -0.028 0.000 0.218 108 A C 1.827 179.392 177.584 -0.032 0.000 1.188 108 A CA 2.561 54.581 52.037 -0.029 0.000 0.631 108 A CB -1.242 17.776 19.000 0.030 0.000 0.822 108 A HN 1.708 nan 8.150 nan 0.000 0.447 109 Y N -3.466 116.817 120.300 -0.028 0.000 2.574 109 Y HA 0.102 4.635 4.550 -0.029 0.000 0.294 109 Y C 1.357 177.193 175.900 -0.107 0.000 1.142 109 Y CA 0.439 58.474 58.100 -0.107 0.000 1.314 109 Y CB -0.695 37.641 38.460 -0.206 0.000 0.991 109 Y HN 0.151 nan 8.280 nan 0.000 0.555 110 F N 0.567 120.358 119.950 -0.264 0.000 2.765 110 F HA 0.209 4.718 4.527 -0.029 0.000 0.302 110 F C 0.778 176.544 175.800 -0.057 0.000 1.111 110 F CA -0.809 57.115 58.000 -0.127 0.000 1.359 110 F CB -0.397 38.456 39.000 -0.246 0.000 1.097 110 F HN 0.142 nan 8.300 nan 0.000 0.577 114 L N 0.608 121.907 121.223 0.125 0.000 2.079 114 L HA -0.052 4.271 4.340 -0.028 0.000 0.210 114 L C 2.246 179.278 176.870 0.269 0.000 1.081 114 L CA 1.355 56.333 54.840 0.230 0.000 0.752 114 L CB -0.558 41.660 42.059 0.264 0.000 0.896 114 L HN 0.626 nan 8.230 nan 0.000 0.433 115 N N -0.428 118.381 118.700 0.181 0.000 2.571 115 N HA -0.116 4.607 4.740 -0.028 0.000 0.189 115 N C 1.053 176.621 175.510 0.098 0.000 1.154 115 N CA 0.673 53.825 53.050 0.170 0.000 0.907 115 N CB -0.123 38.432 38.487 0.113 0.000 0.977 115 N HN 0.306 nan 8.380 nan 0.000 0.449 116 D N -0.066 120.362 120.400 0.047 0.000 2.333 116 D HA 0.039 4.662 4.640 -0.028 0.000 0.208 116 D C 0.501 176.750 176.300 -0.085 0.000 0.984 116 D CA 0.147 54.144 54.000 -0.006 0.000 0.873 116 D CB 0.643 41.440 40.800 -0.005 0.000 0.935 116 D HN 0.127 nan 8.370 nan 0.000 0.521 117 I N 1.943 122.407 120.570 -0.176 0.000 2.496 117 I HA -0.011 4.142 4.170 -0.028 0.000 0.285 117 I C 0.843 176.641 176.117 -0.533 0.000 1.080 117 I CA -0.139 60.875 61.300 -0.476 0.000 1.404 117 I CB 0.191 37.614 38.000 -0.962 0.000 1.403 117 I HN -0.157 nan 8.210 nan 0.000 0.539 118 N N 6.391 124.853 118.700 -0.396 0.000 2.602 118 N HA 0.029 4.752 4.740 -0.028 0.000 0.238 118 N C 0.618 175.972 175.510 -0.260 0.000 1.084 118 N CA -0.277 52.643 53.050 -0.218 0.000 0.952 118 N CB 0.323 38.743 38.487 -0.113 0.000 1.244 118 N HN 0.460 nan 8.380 nan 0.000 0.512 119 W N 1.948 123.246 121.300 -0.005 0.000 2.392 119 W HA -0.088 4.556 4.660 -0.027 0.000 0.279 119 W C 1.692 178.206 176.519 -0.007 0.000 1.225 119 W CA 0.120 57.460 57.345 -0.007 0.000 1.233 119 W CB 0.158 29.614 29.460 -0.007 0.000 1.122 119 W HN 0.438 nan 8.180 nan 0.000 0.561 120 D N 0.341 120.839 120.400 0.163 0.000 2.097 120 D HA -0.175 4.449 4.640 -0.028 0.000 0.195 120 D C 2.147 178.477 176.300 0.049 0.000 0.989 120 D CA 1.507 55.565 54.000 0.097 0.000 0.827 120 D CB -0.616 40.223 40.800 0.066 0.000 0.966 120 D HN 0.163 nan 8.370 nan 0.000 0.456 121 I N 0.723 121.298 120.570 0.008 0.000 2.226 121 I HA -0.229 3.924 4.170 -0.028 0.000 0.245 121 I C 2.465 178.568 176.117 -0.022 0.000 1.100 121 I CA 0.626 61.914 61.300 -0.019 0.000 1.374 121 I CB -0.146 37.825 38.000 -0.049 0.000 1.057 121 I HN -0.108 nan 8.210 nan 0.000 0.413 122 V N 0.822 120.711 119.914 -0.042 0.000 2.295 122 V HA -0.271 3.832 4.120 -0.028 0.000 0.246 122 V C 2.308 178.419 176.094 0.028 0.000 1.049 122 V CA 1.951 64.229 62.300 -0.037 0.000 1.024 122 V CB -0.693 31.070 31.823 -0.101 0.000 0.648 122 V HN 0.449 nan 8.190 nan 0.000 0.447 123 E N -0.055 120.191 120.200 0.078 0.000 2.106 123 E HA -0.254 4.079 4.350 -0.028 0.000 0.192 123 E C 2.209 178.836 176.600 0.045 0.000 0.984 123 E CA 1.190 57.638 56.400 0.080 0.000 0.806 123 E CB -0.129 29.635 29.700 0.107 0.000 0.750 123 E HN 0.742 nan 8.360 nan 0.000 0.458 124 E N 1.338 121.559 120.200 0.034 0.000 2.268 124 E HA -0.064 4.269 4.350 -0.028 0.000 0.195 124 E C 0.238 176.844 176.600 0.011 0.000 0.995 124 E CA 0.252 56.663 56.400 0.020 0.000 0.836 124 E CB 0.108 29.816 29.700 0.014 0.000 0.763 124 E HN 0.132 nan 8.360 nan 0.000 0.491 125 A N 0.926 123.751 122.820 0.008 0.000 2.425 125 A HA 0.112 4.415 4.320 -0.028 0.000 0.249 125 A C 0.675 178.264 177.584 0.009 0.000 1.084 125 A CA -0.447 51.592 52.037 0.003 0.000 0.781 125 A CB 0.618 19.616 19.000 -0.003 0.000 1.019 125 A HN 0.070 nan 8.150 nan 0.000 0.490 126 K N 0.986 121.390 120.400 0.006 0.000 2.243 126 K HA 0.238 4.541 4.320 -0.028 0.000 0.201 126 K C 0.040 176.648 176.600 0.014 0.000 1.051 126 K CA 1.087 57.379 56.287 0.008 0.000 0.970 126 K CB -0.084 32.417 32.500 0.003 0.000 0.755 126 K HN 0.719 nan 8.250 nan 0.000 0.465 127 I N 0.747 121.325 120.570 0.014 0.000 2.569 127 I HA 0.203 4.356 4.170 -0.028 0.000 0.290 127 I C -1.044 175.090 176.117 0.029 0.000 1.088 127 I CA -1.033 60.282 61.300 0.025 0.000 1.047 127 I CB 2.764 40.776 38.000 0.019 0.000 1.237 127 I HN -0.410 nan 8.210 nan 0.000 0.421 128 V N 4.490 124.435 119.914 0.052 0.000 2.487 128 V HA 0.400 4.503 4.120 -0.028 0.000 0.298 128 V C -0.533 175.643 176.094 0.136 0.000 1.028 128 V CA -0.628 61.707 62.300 0.059 0.000 0.860 128 V CB 1.955 33.794 31.823 0.027 0.000 0.991 128 V HN 0.776 nan 8.190 nan 0.000 0.427 129 N N 4.413 123.197 118.700 0.140 0.000 2.362 129 N HA 0.767 5.490 4.740 -0.028 0.000 0.298 129 N C -0.942 174.763 175.510 0.324 0.000 1.048 129 N CA -0.519 52.656 53.050 0.208 0.000 0.858 129 N CB 1.609 40.145 38.487 0.082 0.000 1.218 129 N HN 0.583 nan 8.380 nan 0.000 0.488 130 F N -0.207 119.807 119.950 0.107 0.000 2.711 130 F HA 0.903 5.413 4.527 -0.027 0.000 0.313 130 F C -0.235 175.663 175.800 0.164 0.000 1.141 130 F CA -0.997 57.085 58.000 0.137 0.000 0.941 130 F CB 1.062 40.170 39.000 0.179 0.000 1.349 130 F HN 0.508 nan 8.300 nan 0.000 0.464 131 G N -0.191 108.585 108.800 -0.041 0.000 2.798 131 G HA2 0.418 4.361 3.960 -0.028 0.000 0.286 131 G HA3 0.418 4.361 3.960 -0.028 0.000 0.286 131 G C -0.195 174.716 174.900 0.018 0.000 1.389 131 G CA -0.398 44.492 45.100 -0.351 0.000 0.894 131 G HN 1.150 nan 8.290 nan 0.000 0.488 132 S N -1.119 114.553 115.700 -0.047 0.000 2.436 132 S HA -0.072 4.381 4.470 -0.028 0.000 0.228 132 S C 2.220 177.050 174.600 0.383 0.000 1.014 132 S CA 1.401 59.808 58.200 0.344 0.000 0.950 132 S CB -0.141 63.267 63.200 0.347 0.000 0.784 132 S HN 0.361 nan 8.310 nan 0.000 0.504 133 V N 1.921 121.963 119.914 0.214 0.000 2.282 133 V HA -0.171 3.932 4.120 -0.028 0.000 0.249 133 V C 2.420 178.691 176.094 0.294 0.000 1.057 133 V CA 2.033 64.456 62.300 0.205 0.000 1.032 133 V CB -0.788 31.060 31.823 0.041 0.000 0.645 133 V HN 0.565 nan 8.190 nan 0.000 0.447 134 I N -0.509 120.197 120.570 0.227 0.000 2.567 134 I HA -0.169 3.984 4.170 -0.028 0.000 0.257 134 I C 1.786 178.171 176.117 0.446 0.000 1.184 134 I CA 1.512 62.978 61.300 0.276 0.000 1.451 134 I CB -0.223 37.883 38.000 0.178 0.000 1.089 134 I HN 0.223 nan 8.210 nan 0.000 0.441 135 L N -0.208 121.275 121.223 0.432 0.000 2.599 135 L HA 0.088 4.411 4.340 -0.028 0.000 0.230 135 L C 2.442 179.430 176.870 0.196 0.000 1.141 135 L CA 0.551 55.645 54.840 0.423 0.000 0.877 135 L CB -0.819 41.592 42.059 0.587 0.000 1.009 135 L HN 0.235 nan 8.230 nan 0.000 0.447 136 A N 0.105 122.916 122.820 -0.015 0.000 1.972 136 A HA -0.049 4.255 4.320 -0.028 0.000 0.219 136 A C 1.243 178.439 177.584 -0.646 0.000 1.169 136 A CA 1.168 52.762 52.037 -0.739 0.000 0.635 136 A CB -0.036 18.662 19.000 -0.502 0.000 0.810 136 A HN 0.256 nan 8.150 nan 0.000 0.446 137 R N -1.172 119.058 120.500 -0.450 0.000 2.808 137 R HA 0.399 4.722 4.340 -0.028 0.000 0.272 137 R C -1.454 174.782 176.300 -0.107 0.000 0.995 137 R CA -0.620 55.208 56.100 -0.454 0.000 0.917 137 R CB 0.921 30.632 30.300 -0.981 0.000 1.217 137 R HN 0.368 nan 8.270 nan 0.000 0.471 138 N N 1.581 120.234 118.700 -0.077 0.000 2.495 138 N HA 0.266 4.990 4.740 -0.028 0.000 0.280 138 N C -1.455 174.065 175.510 0.017 0.000 1.168 138 N CA -1.332 51.726 53.050 0.013 0.000 0.978 138 N CB 1.316 39.811 38.487 0.013 0.000 1.191 138 N HN 0.300 nan 8.380 nan 0.000 0.497 139 P HA 0.027 nan 4.420 nan 0.000 0.236 139 P C 0.581 177.942 177.300 0.101 0.000 1.177 139 P CA 0.709 63.849 63.100 0.068 0.000 0.773 139 P CB 0.370 32.104 31.700 0.057 0.000 0.878 140 S N 0.615 116.402 115.700 0.145 0.000 2.392 140 S HA -0.207 4.247 4.470 -0.028 0.000 0.232 140 S C 2.100 176.804 174.600 0.174 0.000 1.041 140 S CA 1.490 59.797 58.200 0.178 0.000 1.026 140 S CB -0.659 62.709 63.200 0.280 0.000 0.845 140 S HN 0.256 nan 8.310 nan 0.000 0.465 141 R N 1.064 121.673 120.500 0.181 0.000 2.082 141 R HA -0.123 4.200 4.340 -0.028 0.000 0.234 141 R C 2.150 178.534 176.300 0.140 0.000 1.136 141 R CA 1.848 58.059 56.100 0.186 0.000 0.935 141 R CB -0.243 30.167 30.300 0.183 0.000 0.842 141 R HN 0.438 nan 8.270 nan 0.000 0.430 142 E N -0.875 119.391 120.200 0.110 0.000 2.153 142 E HA -0.135 4.198 4.350 -0.028 0.000 0.194 142 E C 1.860 178.509 176.600 0.082 0.000 0.988 142 E CA 1.664 58.117 56.400 0.088 0.000 0.811 142 E CB 0.064 29.809 29.700 0.074 0.000 0.746 142 E HN 0.419 nan 8.360 nan 0.000 0.466 143 T N 0.980 115.585 114.554 0.086 0.000 2.701 143 T HA -0.073 4.261 4.350 -0.028 0.000 0.263 143 T C 1.257 175.987 174.700 0.051 0.000 1.040 143 T CA 0.536 62.684 62.100 0.080 0.000 1.147 143 T CB -0.072 68.840 68.868 0.073 0.000 0.865 143 T HN -0.085 nan 8.240 nan 0.000 0.426 147 V N 2.871 122.857 119.914 0.119 0.000 2.295 147 V HA -0.248 3.855 4.120 -0.028 0.000 0.246 147 V C 2.213 178.327 176.094 0.033 0.000 1.049 147 V CA 1.649 64.034 62.300 0.142 0.000 1.024 147 V CB -0.367 31.402 31.823 -0.090 0.000 0.648 147 V HN 0.250 nan 8.190 nan 0.000 0.447 148 I N 0.202 120.702 120.570 -0.117 0.000 2.163 148 I HA -0.239 3.914 4.170 -0.028 0.000 0.243 148 I C 2.436 178.514 176.117 -0.064 0.000 1.085 148 I CA 1.791 62.984 61.300 -0.178 0.000 1.347 148 I CB -1.232 36.528 38.000 -0.401 0.000 1.044 148 I HN 0.381 nan 8.210 nan 0.000 0.408 149 K N 0.615 120.993 120.400 -0.037 0.000 2.097 149 K HA -0.211 4.092 4.320 -0.028 0.000 0.206 149 K C 2.113 178.723 176.600 0.016 0.000 1.049 149 K CA 1.244 57.527 56.287 -0.007 0.000 0.933 149 K CB -0.153 32.347 32.500 -0.001 0.000 0.717 149 K HN 0.221 nan 8.250 nan 0.000 0.442 150 K N 1.526 121.955 120.400 0.049 0.000 2.217 150 K HA -0.074 4.229 4.320 -0.028 0.000 0.202 150 K C 1.823 178.461 176.600 0.064 0.000 1.051 150 K CA 0.963 57.283 56.287 0.056 0.000 0.952 150 K CB 0.122 32.680 32.500 0.096 0.000 0.736 150 K HN 0.276 nan 8.250 nan 0.000 0.453 151 I N -2.243 118.370 120.570 0.072 0.000 3.968 151 I HA 0.174 4.327 4.170 -0.028 0.000 0.328 151 I C 0.092 176.228 176.117 0.032 0.000 1.290 151 I CA -0.671 60.665 61.300 0.060 0.000 1.163 151 I CB 0.061 38.103 38.000 0.069 0.000 1.024 151 I HN -0.195 nan 8.210 nan 0.000 0.413 152 K N 3.054 123.466 120.400 0.020 0.000 2.437 152 K HA 0.235 4.538 4.320 -0.028 0.000 0.277 152 K C 0.989 177.599 176.600 0.018 0.000 1.073 152 K CA 1.435 57.732 56.287 0.016 0.000 1.105 152 K CB -0.272 32.233 32.500 0.008 0.000 0.881 152 K HN 0.588 nan 8.250 nan 0.000 0.475 153 G N 2.395 111.208 108.800 0.021 0.000 2.259 153 G HA2 -0.246 3.698 3.960 -0.028 0.000 0.217 153 G HA3 -0.246 3.698 3.960 -0.028 0.000 0.217 153 G C 0.883 175.794 174.900 0.019 0.000 1.001 153 G CA 0.258 45.368 45.100 0.018 0.000 0.627 153 G HN 0.558 nan 8.290 nan 0.000 0.501 154 S N 0.024 115.737 115.700 0.022 0.000 2.511 154 S HA 0.555 5.009 4.470 -0.028 0.000 0.214 154 S C 0.538 175.153 174.600 0.025 0.000 0.997 154 S CA 0.921 59.134 58.200 0.023 0.000 0.908 154 S CB 0.602 63.818 63.200 0.028 0.000 0.803 154 S HN 0.809 nan 8.310 nan 0.000 0.504 155 S N 0.639 116.355 115.700 0.027 0.000 2.550 155 S HA 0.476 4.929 4.470 -0.028 0.000 0.270 155 S C -0.919 173.700 174.600 0.033 0.000 1.145 155 S CA -0.846 57.370 58.200 0.028 0.000 0.852 155 S CB 1.333 64.550 63.200 0.029 0.000 1.119 155 S HN 0.174 nan 8.310 nan 0.000 0.465 156 L N 2.002 123.245 121.223 0.035 0.000 2.426 156 L HA 0.417 4.740 4.340 -0.028 0.000 0.271 156 L C -0.616 176.294 176.870 0.067 0.000 1.169 156 L CA -0.006 54.861 54.840 0.045 0.000 0.836 156 L CB 0.150 42.232 42.059 0.038 0.000 1.112 156 L HN 0.534 nan 8.230 nan 0.000 0.465 157 I N 2.626 123.251 120.570 0.093 0.000 2.389 157 I HA 0.451 4.604 4.170 -0.028 0.000 0.288 157 I C -0.042 176.197 176.117 0.203 0.000 0.999 157 I CA -0.292 61.100 61.300 0.153 0.000 1.129 157 I CB 1.794 39.886 38.000 0.152 0.000 1.288 157 I HN 0.619 nan 8.210 nan 0.000 0.444 158 A N 6.632 129.597 122.820 0.241 0.000 2.330 158 A HA 0.772 5.075 4.320 -0.028 0.000 0.327 158 A C -1.331 176.410 177.584 0.263 0.000 1.155 158 A CA -0.337 51.820 52.037 0.201 0.000 0.803 158 A CB 0.987 20.050 19.000 0.105 0.000 1.208 158 A HN 0.567 nan 8.150 nan 0.000 0.477 159 F N 2.283 122.191 119.950 -0.069 0.000 2.579 159 F HA 0.417 4.928 4.527 -0.026 0.000 0.325 159 F C -0.989 174.676 175.800 -0.225 0.000 1.162 159 F CA -0.936 56.860 58.000 -0.341 0.000 0.946 159 F CB 1.820 40.563 39.000 -0.430 0.000 1.211 159 F HN 0.528 nan 8.300 nan 0.000 0.447 160 D N 5.704 125.632 120.400 -0.786 0.000 2.396 160 D HA 0.198 4.821 4.640 -0.028 0.000 0.225 160 D C 1.183 176.902 176.300 -0.968 0.000 1.121 160 D CA 0.024 53.656 54.000 -0.614 0.000 0.853 160 D CB 1.626 42.219 40.800 -0.345 0.000 1.043 160 D HN 0.435 nan 8.370 nan 0.000 0.500 161 V N 4.131 123.577 119.914 -0.781 0.000 2.313 161 V HA -0.349 3.754 4.120 -0.028 0.000 0.253 161 V C 1.356 177.242 176.094 -0.348 0.000 1.070 161 V CA 1.628 63.590 62.300 -0.563 0.000 1.057 161 V CB -1.143 30.582 31.823 -0.164 0.000 0.653 161 V HN 0.802 nan 8.190 nan 0.000 0.450 162 N N 0.324 118.869 118.700 -0.259 0.000 2.722 162 N HA -0.227 4.496 4.740 -0.028 0.000 0.274 162 N C -0.633 174.850 175.510 -0.046 0.000 0.987 162 N CA 0.274 53.238 53.050 -0.144 0.000 0.817 162 N CB -1.055 37.332 38.487 -0.167 0.000 0.921 162 N HN 0.392 nan 8.380 nan 0.000 0.565 163 L N 1.903 123.110 121.223 -0.028 0.000 2.418 163 L HA 0.272 4.596 4.340 -0.028 0.000 0.274 163 L C 0.154 177.067 176.870 0.073 0.000 1.135 163 L CA 0.419 55.273 54.840 0.024 0.000 0.870 163 L CB 0.438 42.460 42.059 -0.062 0.000 1.154 163 L HN 0.178 nan 8.230 nan 0.000 0.462 164 R N 6.550 127.171 120.500 0.201 0.000 2.415 164 R HA 0.234 4.558 4.340 -0.028 0.000 0.292 164 R C 0.788 177.288 176.300 0.334 0.000 1.295 164 R CA -0.430 55.828 56.100 0.263 0.000 1.137 164 R CB 0.870 31.352 30.300 0.303 0.000 1.135 164 R HN 0.793 nan 8.270 nan 0.000 0.560 165 L N 0.682 122.019 121.223 0.190 0.000 2.079 165 L HA -0.231 4.092 4.340 -0.028 0.000 0.210 165 L C 1.168 178.167 176.870 0.214 0.000 1.081 165 L CA 1.391 56.344 54.840 0.187 0.000 0.752 165 L CB -0.090 41.985 42.059 0.027 0.000 0.896 165 L HN 0.397 nan 8.230 nan 0.000 0.433 166 D N 0.370 120.856 120.400 0.143 0.000 2.228 166 D HA -0.167 4.456 4.640 -0.028 0.000 0.203 166 D C 2.183 178.546 176.300 0.104 0.000 0.988 166 D CA 1.176 55.217 54.000 0.067 0.000 0.864 166 D CB -0.084 40.665 40.800 -0.086 0.000 0.928 166 D HN 0.374 nan 8.370 nan 0.000 0.469 167 L N -1.527 119.790 121.223 0.157 0.000 2.552 167 L HA -0.004 4.319 4.340 -0.028 0.000 0.227 167 L C 1.048 177.746 176.870 -0.287 0.000 1.146 167 L CA 0.256 55.066 54.840 -0.050 0.000 0.858 167 L CB -0.153 41.858 42.059 -0.080 0.000 0.969 167 L HN 0.084 nan 8.230 nan 0.000 0.451 168 W N -0.029 121.308 121.300 0.062 0.000 2.702 168 W HA 0.185 4.828 4.660 -0.029 0.000 0.369 168 W C 0.994 177.533 176.519 0.032 0.000 0.987 168 W CA -0.822 56.551 57.345 0.047 0.000 1.702 168 W CB 0.272 29.770 29.460 0.065 0.000 1.138 168 W HN -0.036 nan 8.180 nan 0.000 0.552 169 R N 0.607 121.214 120.500 0.178 0.000 2.583 169 R HA 0.324 4.647 4.340 -0.028 0.000 0.274 169 R C 1.230 177.588 176.300 0.096 0.000 0.998 169 R CA 1.318 57.489 56.100 0.117 0.000 1.081 169 R CB 0.016 30.351 30.300 0.058 0.000 0.940 169 R HN 0.225 nan 8.270 nan 0.000 0.413 170 G N 2.292 111.147 108.800 0.092 0.000 2.253 170 G HA2 -0.370 3.574 3.960 -0.028 0.000 0.251 170 G HA3 -0.370 3.574 3.960 -0.028 0.000 0.251 170 G C 0.363 175.322 174.900 0.099 0.000 0.998 170 G CA 0.558 45.702 45.100 0.072 0.000 0.621 170 G HN 0.832 nan 8.290 nan 0.000 0.524 171 Q N -0.395 119.501 119.800 0.161 0.000 2.144 171 Q HA 0.587 4.911 4.340 -0.028 0.000 0.305 171 Q C 0.831 176.978 176.000 0.245 0.000 0.876 171 Q CA 0.194 56.121 55.803 0.206 0.000 1.130 171 Q CB 0.485 29.379 28.738 0.259 0.000 1.267 171 Q HN 0.256 nan 8.270 nan 0.000 0.433 172 E N 1.571 121.872 120.200 0.169 0.000 2.153 172 E HA -0.197 4.136 4.350 -0.028 0.000 0.194 172 E C 1.115 177.737 176.600 0.036 0.000 0.988 172 E CA 1.710 58.178 56.400 0.113 0.000 0.811 172 E CB 0.194 29.957 29.700 0.105 0.000 0.746 172 E HN 0.563 nan 8.360 nan 0.000 0.466 173 E N 0.269 120.497 120.200 0.047 0.000 2.072 173 E HA -0.089 4.244 4.350 -0.028 0.000 0.190 173 E C 0.921 177.525 176.600 0.007 0.000 0.982 173 E CA 0.547 56.957 56.400 0.017 0.000 0.803 173 E CB 0.112 29.827 29.700 0.026 0.000 0.755 173 E HN 0.088 nan 8.360 nan 0.000 0.453 177 K N 1.764 122.121 120.400 -0.073 0.000 2.002 177 K HA -0.098 4.205 4.320 -0.028 0.000 0.209 177 K C 2.025 178.610 176.600 -0.025 0.000 1.048 177 K CA 2.217 58.485 56.287 -0.031 0.000 0.930 177 K CB -0.007 32.492 32.500 -0.002 0.000 0.714 177 K HN 0.374 nan 8.250 nan 0.000 0.438 178 V N -0.384 119.514 119.914 -0.025 0.000 2.427 178 V HA -0.180 3.923 4.120 -0.028 0.000 0.248 178 V C 2.016 178.106 176.094 -0.007 0.000 1.051 178 V CA 1.432 63.747 62.300 0.026 0.000 1.048 178 V CB -0.769 31.135 31.823 0.135 0.000 0.666 178 V HN 0.182 nan 8.190 nan 0.000 0.456 179 L N 0.257 121.449 121.223 -0.050 0.000 2.093 179 L HA -0.110 4.213 4.340 -0.028 0.000 0.208 179 L C 2.826 179.677 176.870 -0.032 0.000 1.085 179 L CA 2.184 57.022 54.840 -0.003 0.000 0.755 179 L CB -0.599 41.467 42.059 0.011 0.000 0.904 179 L HN 0.477 nan 8.230 nan 0.000 0.435 180 E N 0.617 120.799 120.200 -0.031 0.000 2.031 180 E HA -0.305 4.028 4.350 -0.028 0.000 0.193 180 E C 2.109 178.687 176.600 -0.036 0.000 0.994 180 E CA 1.625 58.011 56.400 -0.023 0.000 0.800 180 E CB 0.007 29.695 29.700 -0.020 0.000 0.752 180 E HN 0.436 nan 8.360 nan 0.000 0.447 181 E N -0.261 119.917 120.200 -0.036 0.000 2.110 181 E HA -0.168 4.165 4.350 -0.028 0.000 0.193 181 E C 2.019 178.578 176.600 -0.067 0.000 0.988 181 E CA 1.415 57.795 56.400 -0.033 0.000 0.804 181 E CB 0.006 29.700 29.700 -0.010 0.000 0.745 181 E HN 0.147 nan 8.360 nan 0.000 0.458 182 S N 0.502 116.115 115.700 -0.144 0.000 2.368 182 S HA -0.107 4.346 4.470 -0.028 0.000 0.224 182 S C 1.941 176.323 174.600 -0.364 0.000 1.029 182 S CA 1.047 59.064 58.200 -0.304 0.000 0.988 182 S CB -0.193 62.541 63.200 -0.778 0.000 0.838 182 S HN 0.305 nan 8.310 nan 0.000 0.462 183 I N 1.375 121.777 120.570 -0.280 0.000 2.286 183 I HA -0.193 3.960 4.170 -0.028 0.000 0.248 183 I C 2.178 178.289 176.117 -0.009 0.000 1.115 183 I CA 1.190 62.450 61.300 -0.068 0.000 1.392 183 I CB -0.236 37.787 38.000 0.038 0.000 1.065 183 I HN 0.214 nan 8.210 nan 0.000 0.418 184 K N 0.459 120.847 120.400 -0.020 0.000 2.365 184 K HA -0.020 4.284 4.320 -0.028 0.000 0.199 184 K C 1.759 178.366 176.600 0.011 0.000 1.045 184 K CA 0.855 57.144 56.287 0.003 0.000 0.962 184 K CB 0.089 32.588 32.500 -0.002 0.000 0.759 184 K HN 0.355 nan 8.250 nan 0.000 0.469 185 L N 0.368 121.595 121.223 0.008 0.000 2.567 185 L HA 0.133 4.456 4.340 -0.028 0.000 0.225 185 L C 0.592 177.505 176.870 0.071 0.000 1.119 185 L CA -0.437 54.420 54.840 0.027 0.000 0.871 185 L CB 0.314 42.380 42.059 0.011 0.000 1.036 185 L HN -0.024 nan 8.230 nan 0.000 0.459 186 A N -0.305 122.567 122.820 0.086 0.000 2.289 186 A HA 0.194 4.498 4.320 -0.028 0.000 0.298 186 A C 0.423 178.070 177.584 0.105 0.000 1.208 186 A CA -0.509 51.611 52.037 0.138 0.000 0.845 186 A CB 0.334 19.443 19.000 0.182 0.000 1.125 186 A HN 0.107 nan 8.150 nan 0.000 0.517 187 D N 1.594 122.055 120.400 0.102 0.000 2.194 187 D HA 0.039 4.662 4.640 -0.028 0.000 0.204 187 D C 0.150 176.497 176.300 0.079 0.000 0.964 187 D CA 1.521 55.566 54.000 0.076 0.000 0.846 187 D CB 0.254 41.093 40.800 0.064 0.000 0.962 187 D HN 0.585 nan 8.370 nan 0.000 0.490 188 I N 1.237 121.865 120.570 0.098 0.000 2.418 188 I HA 0.209 4.362 4.170 -0.028 0.000 0.287 188 I C -0.741 175.444 176.117 0.113 0.000 1.008 188 I CA -0.641 60.712 61.300 0.087 0.000 1.104 188 I CB 2.746 40.784 38.000 0.064 0.000 1.264 188 I HN -0.389 nan 8.210 nan 0.000 0.438 189 V N 6.247 126.223 119.914 0.104 0.000 2.604 189 V HA 0.474 4.578 4.120 -0.028 0.000 0.305 189 V C -0.326 175.813 176.094 0.076 0.000 1.043 189 V CA -0.736 61.633 62.300 0.116 0.000 0.888 189 V CB 2.235 34.142 31.823 0.140 0.000 0.995 189 V HN 0.667 nan 8.190 nan 0.000 0.429 190 K N 3.389 123.805 120.400 0.028 0.000 2.345 190 K HA 0.894 5.197 4.320 -0.028 0.000 0.255 190 K C -1.002 175.581 176.600 -0.028 0.000 0.934 190 K CA -0.326 55.981 56.287 0.033 0.000 0.801 190 K CB 2.055 34.582 32.500 0.046 0.000 1.137 190 K HN 0.928 nan 8.250 nan 0.000 0.424 191 A N 1.707 124.524 122.820 -0.006 0.000 2.608 191 A HA 0.496 4.799 4.320 -0.028 0.000 0.292 191 A C -1.114 176.451 177.584 -0.032 0.000 1.066 191 A CA -0.775 51.242 52.037 -0.032 0.000 0.676 191 A CB 1.238 20.236 19.000 -0.004 0.000 1.277 191 A HN 0.779 nan 8.150 nan 0.000 0.413 192 S N -0.220 115.455 115.700 -0.042 0.000 2.672 192 S HA 0.403 4.857 4.470 -0.028 0.000 0.276 192 S C 0.847 175.440 174.600 -0.012 0.000 1.207 192 S CA 0.307 58.481 58.200 -0.044 0.000 1.002 192 S CB 1.016 64.185 63.200 -0.050 0.000 0.998 192 S HN 0.987 nan 8.310 nan 0.000 0.542 193 E N 0.685 120.879 120.200 -0.010 0.000 2.153 193 E HA -0.242 4.091 4.350 -0.028 0.000 0.194 193 E C 1.085 177.698 176.600 0.021 0.000 0.988 193 E CA 1.419 57.823 56.400 0.007 0.000 0.811 193 E CB -0.400 29.301 29.700 0.002 0.000 0.746 193 E HN 0.719 nan 8.360 nan 0.000 0.466 194 E N 1.473 121.683 120.200 0.016 0.000 2.077 194 E HA -0.169 4.164 4.350 -0.028 0.000 0.193 194 E C 1.929 178.569 176.600 0.066 0.000 0.989 194 E CA 1.658 58.078 56.400 0.034 0.000 0.800 194 E CB -0.097 29.612 29.700 0.014 0.000 0.746 194 E HN 0.465 nan 8.360 nan 0.000 0.452 195 E N 0.041 120.267 120.200 0.044 0.000 2.072 195 E HA -0.133 4.200 4.350 -0.028 0.000 0.191 195 E C 2.115 178.782 176.600 0.112 0.000 0.985 195 E CA 1.128 57.571 56.400 0.072 0.000 0.801 195 E CB -0.047 29.665 29.700 0.020 0.000 0.750 195 E HN 0.048 nan 8.360 nan 0.000 0.452 196 V N 1.495 121.451 119.914 0.069 0.000 2.287 196 V HA -0.240 3.863 4.120 -0.028 0.000 0.248 196 V C 2.272 178.403 176.094 0.062 0.000 1.053 196 V CA 1.524 63.860 62.300 0.061 0.000 1.027 196 V CB -0.354 31.493 31.823 0.040 0.000 0.646 196 V HN 0.244 nan 8.190 nan 0.000 0.447 197 L N -1.105 120.157 121.223 0.066 0.000 2.362 197 L HA -0.116 4.207 4.340 -0.028 0.000 0.219 197 L C 2.018 178.928 176.870 0.067 0.000 1.134 197 L CA 1.707 56.579 54.840 0.052 0.000 0.807 197 L CB -0.652 41.437 42.059 0.050 0.000 0.927 197 L HN 0.476 nan 8.230 nan 0.000 0.447 198 Y N -1.199 119.100 120.300 -0.003 0.000 2.262 198 Y HA -0.006 4.528 4.550 -0.026 0.000 0.295 198 Y C 1.994 177.888 175.900 -0.011 0.000 1.121 198 Y CA 1.445 59.542 58.100 -0.006 0.000 1.144 198 Y CB 0.054 38.511 38.460 -0.005 0.000 1.043 198 Y HN 0.100 nan 8.280 nan 0.000 0.528 199 L N 0.033 121.297 121.223 0.068 0.000 2.007 199 L HA -0.153 4.170 4.340 -0.028 0.000 0.205 199 L C 2.201 179.032 176.870 -0.066 0.000 1.073 199 L CA 1.610 56.446 54.840 -0.007 0.000 0.744 199 L CB -0.696 41.411 42.059 0.081 0.000 0.898 199 L HN 0.185 nan 8.230 nan 0.000 0.435 200 E N 0.290 120.475 120.200 -0.024 0.000 2.333 200 E HA -0.230 4.103 4.350 -0.028 0.000 0.200 200 E C 1.187 177.751 176.600 -0.061 0.000 1.010 200 E CA 0.970 57.352 56.400 -0.030 0.000 0.841 200 E CB -0.326 29.370 29.700 -0.007 0.000 0.757 200 E HN 0.434 nan 8.360 nan 0.000 0.508 201 N N 0.250 118.887 118.700 -0.104 0.000 2.398 201 N HA -0.015 4.708 4.740 -0.028 0.000 0.188 201 N C 0.557 175.967 175.510 -0.167 0.000 1.122 201 N CA 0.412 53.385 53.050 -0.130 0.000 0.866 201 N CB 0.470 38.863 38.487 -0.156 0.000 0.970 201 N HN 0.131 nan 8.380 nan 0.000 0.462 202 Q N -1.207 118.490 119.800 -0.172 0.000 2.110 202 Q HA 0.267 4.591 4.340 -0.028 0.000 0.232 202 Q C 0.067 176.011 176.000 -0.093 0.000 0.810 202 Q CA -0.130 55.579 55.803 -0.156 0.000 1.083 202 Q CB 1.146 29.752 28.738 -0.219 0.000 1.193 202 Q HN 0.257 nan 8.270 nan 0.000 0.471 203 G N 0.809 109.567 108.800 -0.070 0.000 2.137 203 G HA2 -0.221 3.722 3.960 -0.028 0.000 0.237 203 G HA3 -0.221 3.722 3.960 -0.028 0.000 0.237 203 G C -0.071 174.809 174.900 -0.033 0.000 1.002 203 G CA 0.101 45.175 45.100 -0.044 0.000 0.702 203 G HN 0.199 nan 8.290 nan 0.000 0.515 204 V N 0.300 120.194 119.914 -0.034 0.000 2.357 204 V HA 0.509 4.612 4.120 -0.028 0.000 0.284 204 V C 0.401 176.497 176.094 0.002 0.000 1.018 204 V CA -0.883 61.409 62.300 -0.013 0.000 0.841 204 V CB 1.825 33.643 31.823 -0.008 0.000 0.991 204 V HN 0.406 nan 8.190 nan 0.000 0.437 205 E N 3.519 123.725 120.200 0.010 0.000 2.194 205 E HA 0.340 4.673 4.350 -0.028 0.000 0.284 205 E C -0.875 175.747 176.600 0.036 0.000 1.035 205 E CA -0.461 55.951 56.400 0.019 0.000 0.836 205 E CB 1.484 31.193 29.700 0.016 0.000 1.070 205 E HN 0.551 nan 8.360 nan 0.000 0.401 206 V N 6.721 126.661 119.914 0.043 0.000 2.267 206 V HA 0.222 4.325 4.120 -0.028 0.000 0.254 206 V C 0.046 176.177 176.094 0.061 0.000 1.144 206 V CA 0.050 62.387 62.300 0.062 0.000 0.992 206 V CB -0.263 31.597 31.823 0.062 0.000 1.199 206 V HN 0.548 nan 8.190 nan 0.000 0.493 207 K N 2.959 123.397 120.400 0.064 0.000 2.542 207 K HA 0.650 4.953 4.320 -0.028 0.000 0.259 207 K C -0.111 176.530 176.600 0.068 0.000 0.932 207 K CA -0.536 55.788 56.287 0.061 0.000 0.820 207 K CB 2.271 34.798 32.500 0.046 0.000 1.345 207 K HN 0.581 nan 8.250 nan 0.000 0.432 208 G N 1.222 110.065 108.800 0.072 0.000 2.451 208 G HA2 0.341 4.284 3.960 -0.028 0.000 0.303 208 G HA3 0.341 4.284 3.960 -0.028 0.000 0.303 208 G C -0.092 174.842 174.900 0.057 0.000 1.166 208 G CA -0.509 44.636 45.100 0.074 0.000 0.884 208 G HN 0.709 nan 8.290 nan 0.000 0.514 212 T N 3.325 117.926 114.554 0.077 0.000 2.824 212 T HA 0.913 5.246 4.350 -0.028 0.000 0.282 212 T C -0.692 174.080 174.700 0.120 0.000 0.993 212 T CA 0.003 62.157 62.100 0.089 0.000 0.967 212 T CB 1.621 70.535 68.868 0.076 0.000 0.960 212 T HN 0.899 nan 8.240 nan 0.000 0.441 213 A N 3.962 126.866 122.820 0.141 0.000 2.311 213 A HA 0.730 5.033 4.320 -0.028 0.000 0.306 213 A C -0.708 176.973 177.584 0.161 0.000 1.189 213 A CA -0.685 51.485 52.037 0.220 0.000 0.791 213 A CB 0.378 19.567 19.000 0.315 0.000 1.172 213 A HN 0.679 nan 8.150 nan 0.000 0.481 214 I N 3.405 124.061 120.570 0.144 0.000 2.362 214 I HA 0.327 4.480 4.170 -0.028 0.000 0.289 214 I C 0.740 176.878 176.117 0.035 0.000 0.994 214 I CA -0.092 61.248 61.300 0.067 0.000 1.158 214 I CB 1.117 39.150 38.000 0.054 0.000 1.315 214 I HN 0.724 nan 8.210 nan 0.000 0.451 215 T N 4.484 119.001 114.554 -0.063 0.000 2.909 215 T HA 0.677 5.010 4.350 -0.028 0.000 0.286 215 T C 0.455 175.111 174.700 -0.073 0.000 1.002 215 T CA -0.642 61.374 62.100 -0.139 0.000 1.074 215 T CB 1.719 70.405 68.868 -0.303 0.000 0.984 215 T HN 0.443 nan 8.240 nan 0.000 0.495 216 L N 1.697 122.884 121.223 -0.060 0.000 3.218 216 L HA 0.478 4.801 4.340 -0.028 0.000 0.279 216 L C 1.451 178.292 176.870 -0.048 0.000 1.287 216 L CA -0.550 54.265 54.840 -0.041 0.000 1.024 216 L CB -0.681 41.361 42.059 -0.027 0.000 1.409 216 L HN 1.221 nan 8.230 nan 0.000 0.580 217 G N 1.427 110.183 108.800 -0.073 0.000 2.552 217 G HA2 -0.293 3.650 3.960 -0.028 0.000 0.265 217 G HA3 -0.293 3.650 3.960 -0.028 0.000 0.265 217 G C -1.732 173.135 174.900 -0.055 0.000 1.234 217 G CA 0.039 45.100 45.100 -0.066 0.000 0.944 217 G HN 0.271 nan 8.290 nan 0.000 0.568 218 P HA 0.006 nan 4.420 nan 0.000 0.219 218 P C 1.799 179.089 177.300 -0.016 0.000 1.146 218 P CA 1.831 64.916 63.100 -0.024 0.000 0.808 218 P CB -0.096 31.595 31.700 -0.016 0.000 0.779 219 K N -1.165 119.223 120.400 -0.020 0.000 2.103 219 K HA 0.084 4.388 4.320 -0.028 0.000 0.207 219 K C 1.341 177.925 176.600 -0.026 0.000 1.048 219 K CA 1.222 57.496 56.287 -0.021 0.000 0.930 219 K CB -0.439 32.046 32.500 -0.024 0.000 0.716 219 K HN 0.278 nan 8.250 nan 0.000 0.444 220 G N -0.079 108.712 108.800 -0.015 0.000 2.278 220 G HA2 0.134 4.078 3.960 -0.028 0.000 0.265 220 G HA3 0.134 4.078 3.960 -0.028 0.000 0.265 220 G C -1.385 173.563 174.900 0.081 0.000 1.329 220 G CA -0.566 44.546 45.100 0.020 0.000 1.017 220 G HN 0.190 nan 8.290 nan 0.000 0.472 221 F N -1.483 118.385 119.950 -0.138 0.000 2.726 221 F HA 0.952 5.462 4.527 -0.028 0.000 0.324 221 F C -0.414 175.356 175.800 -0.050 0.000 1.140 221 F CA -1.330 56.588 58.000 -0.137 0.000 0.964 221 F CB 2.022 40.883 39.000 -0.232 0.000 1.399 221 F HN 0.670 nan 8.300 nan 0.000 0.491 222 R N 1.800 122.376 120.500 0.128 0.000 2.538 222 R HA 0.615 4.938 4.340 -0.028 0.000 0.292 222 R C -2.321 174.090 176.300 0.185 0.000 1.008 222 R CA -0.635 55.485 56.100 0.034 0.000 0.896 222 R CB 1.723 32.032 30.300 0.015 0.000 1.187 222 R HN 0.912 nan 8.270 nan 0.000 0.440 223 L N 6.460 127.770 121.223 0.144 0.000 2.287 223 L HA 0.513 4.836 4.340 -0.028 0.000 0.287 223 L C -0.327 176.601 176.870 0.095 0.000 1.022 223 L CA -0.691 54.258 54.840 0.181 0.000 0.814 223 L CB 1.572 43.756 42.059 0.208 0.000 1.217 223 L HN 0.535 nan 8.230 nan 0.000 0.420 224 I N 4.699 125.323 120.570 0.090 0.000 2.406 224 I HA 0.341 4.495 4.170 -0.028 0.000 0.290 224 I C -0.329 175.821 176.117 0.056 0.000 0.999 224 I CA -0.569 60.767 61.300 0.060 0.000 1.124 224 I CB 1.843 39.874 38.000 0.053 0.000 1.289 224 I HN 0.587 nan 8.210 nan 0.000 0.441 225 K N 5.976 126.402 120.400 0.043 0.000 2.613 225 K HA 0.394 4.697 4.320 -0.028 0.000 0.248 225 K C -0.857 175.761 176.600 0.029 0.000 0.959 225 K CA -0.659 55.651 56.287 0.038 0.000 0.855 225 K CB 1.081 33.604 32.500 0.038 0.000 1.143 225 K HN 0.505 nan 8.250 nan 0.000 0.437 226 N N 3.250 121.967 118.700 0.028 0.000 2.614 226 N HA -0.300 4.423 4.740 -0.028 0.000 0.276 226 N C 0.510 176.031 175.510 0.019 0.000 1.119 226 N CA 1.867 54.931 53.050 0.022 0.000 0.742 226 N CB -1.287 37.212 38.487 0.020 0.000 0.900 226 N HN 1.116 nan 8.380 nan 0.000 0.549 227 E N -3.088 117.123 120.200 0.019 0.000 3.912 227 E HA -0.296 4.037 4.350 -0.028 0.000 0.335 227 E C 0.413 177.022 176.600 0.014 0.000 0.654 227 E CA 2.050 58.460 56.400 0.015 0.000 1.177 227 E CB -2.138 27.570 29.700 0.012 0.000 1.650 227 E HN 0.597 nan 8.360 nan 0.000 0.430 228 T N 1.449 116.013 114.554 0.017 0.000 2.782 228 T HA 0.518 4.851 4.350 -0.028 0.000 0.298 228 T C 0.122 174.832 174.700 0.017 0.000 0.944 228 T CA 0.423 62.532 62.100 0.015 0.000 1.001 228 T CB 0.962 69.840 68.868 0.017 0.000 0.932 228 T HN 0.571 nan 8.240 nan 0.000 0.524 229 V N 5.441 125.362 119.914 0.010 0.000 2.350 229 V HA 0.346 4.449 4.120 -0.028 0.000 0.276 229 V C 0.164 176.255 176.094 -0.005 0.000 1.028 229 V CA -0.660 61.645 62.300 0.007 0.000 0.860 229 V CB 1.361 33.187 31.823 0.004 0.000 0.990 229 V HN 0.575 nan 8.190 nan 0.000 0.453 230 V N 4.392 124.300 119.914 -0.009 0.000 2.417 230 V HA 0.423 4.527 4.120 -0.028 0.000 0.291 230 V C -0.196 175.847 176.094 -0.085 0.000 1.024 230 V CA -0.639 61.639 62.300 -0.037 0.000 0.861 230 V CB 1.905 33.712 31.823 -0.027 0.000 0.985 230 V HN 0.798 nan 8.190 nan 0.000 0.436 231 D N 3.241 123.574 120.400 -0.112 0.000 2.280 231 D HA 0.400 5.023 4.640 -0.028 0.000 0.236 231 D C -0.932 175.213 176.300 -0.259 0.000 1.082 231 D CA -0.102 53.796 54.000 -0.170 0.000 0.834 231 D CB 2.420 43.153 40.800 -0.112 0.000 1.100 231 D HN 0.271 nan 8.370 nan 0.000 0.486 232 V N 5.968 125.594 119.914 -0.479 0.000 2.293 232 V HA 0.236 4.340 4.120 -0.028 0.000 0.275 232 V C -2.007 173.794 176.094 -0.489 0.000 1.021 232 V CA -1.458 60.482 62.300 -0.600 0.000 0.815 232 V CB 1.294 32.404 31.823 -1.187 0.000 1.025 232 V HN 0.375 nan 8.190 nan 0.000 0.448 233 P HA 0.161 nan 4.420 nan 0.000 0.276 233 P C 0.086 177.296 177.300 -0.150 0.000 1.230 233 P CA 0.019 63.026 63.100 -0.157 0.000 0.776 233 P CB 1.138 32.790 31.700 -0.080 0.000 0.888 234 S N 3.193 118.843 115.700 -0.083 0.000 2.560 234 S HA 0.119 4.573 4.470 -0.028 0.000 0.284 234 S C 0.061 174.678 174.600 0.028 0.000 1.327 234 S CA -0.405 57.764 58.200 -0.052 0.000 1.055 234 S CB -0.295 62.907 63.200 0.005 0.000 0.868 234 S HN 0.357 nan 8.310 nan 0.000 0.506 235 Y N 2.162 122.478 120.300 0.027 0.000 2.457 235 Y HA 0.061 4.593 4.550 -0.029 0.000 0.341 235 Y C 1.410 177.314 175.900 0.006 0.000 1.240 235 Y CA -0.660 57.446 58.100 0.011 0.000 1.437 235 Y CB 0.567 39.026 38.460 -0.002 0.000 1.328 235 Y HN 0.752 nan 8.280 nan 0.000 0.588 236 N N 2.427 121.235 118.700 0.179 0.000 2.458 236 N HA 0.319 5.042 4.740 -0.028 0.000 0.270 236 N C -1.089 174.464 175.510 0.071 0.000 1.102 236 N CA -0.218 52.888 53.050 0.093 0.000 0.967 236 N CB 1.388 39.912 38.487 0.061 0.000 1.078 236 N HN 0.462 nan 8.380 nan 0.000 0.471 237 V N -1.100 118.847 119.914 0.055 0.000 3.178 237 V HA 0.527 4.631 4.120 -0.028 0.000 0.302 237 V C -1.162 174.948 176.094 0.028 0.000 1.262 237 V CA -1.223 61.101 62.300 0.041 0.000 1.030 237 V CB 2.120 33.970 31.823 0.045 0.000 1.074 237 V HN 0.581 nan 8.190 nan 0.000 0.438 238 N N 3.512 122.225 118.700 0.022 0.000 2.527 238 N HA 0.456 5.179 4.740 -0.028 0.000 0.236 238 N C -2.670 172.848 175.510 0.012 0.000 0.999 238 N CA -1.028 52.031 53.050 0.015 0.000 0.935 238 N CB 1.463 39.958 38.487 0.013 0.000 1.132 238 N HN 0.709 nan 8.380 nan 0.000 0.511 239 P HA -0.015 nan 4.420 nan 0.000 0.267 239 P C 0.719 178.020 177.300 0.001 0.000 1.205 239 P CA -0.401 62.701 63.100 0.004 0.000 0.765 239 P CB 1.382 33.083 31.700 -0.000 0.000 0.828 240 L N 2.015 123.238 121.223 -0.000 0.000 2.253 240 L HA 0.384 4.707 4.340 -0.028 0.000 0.205 240 L C 0.074 176.938 176.870 -0.010 0.000 1.078 240 L CA 1.609 56.447 54.840 -0.003 0.000 0.805 240 L CB -0.179 41.879 42.059 -0.001 0.000 0.963 240 L HN 0.361 nan 8.230 nan 0.000 0.459 241 D N -1.787 118.605 120.400 -0.013 0.000 2.726 241 D HA 0.163 4.786 4.640 -0.028 0.000 0.203 241 D C -0.072 176.217 176.300 -0.020 0.000 1.297 241 D CA 0.562 54.550 54.000 -0.020 0.000 0.863 241 D CB 1.296 42.078 40.800 -0.031 0.000 1.669 241 D HN 0.104 nan 8.370 nan 0.000 0.561 242 T N -0.316 114.225 114.554 -0.021 0.000 3.092 242 T HA 0.113 4.446 4.350 -0.028 0.000 0.258 242 T C 1.419 176.103 174.700 -0.028 0.000 1.031 242 T CA 0.311 62.397 62.100 -0.024 0.000 0.925 242 T CB 0.040 68.893 68.868 -0.024 0.000 1.036 242 T HN 0.247 nan 8.240 nan 0.000 0.544 243 T N 2.010 116.546 114.554 -0.029 0.000 2.665 243 T HA -0.039 4.294 4.350 -0.028 0.000 0.268 243 T C 2.022 176.706 174.700 -0.026 0.000 1.035 243 T CA 1.771 63.852 62.100 -0.031 0.000 1.151 243 T CB -0.749 68.093 68.868 -0.043 0.000 0.862 243 T HN 0.628 nan 8.240 nan 0.000 0.438 244 G N -0.012 108.777 108.800 -0.017 0.000 3.141 244 G HA2 0.378 4.321 3.960 -0.028 0.000 0.218 244 G HA3 0.378 4.321 3.960 -0.028 0.000 0.218 244 G C 1.528 176.423 174.900 -0.009 0.000 1.170 244 G CA 0.592 45.693 45.100 0.002 0.000 0.769 244 G HN 0.528 nan 8.290 nan 0.000 0.546 245 A N 1.123 123.929 122.820 -0.024 0.000 1.883 245 A HA 0.063 4.366 4.320 -0.028 0.000 0.217 245 A C 2.650 180.218 177.584 -0.026 0.000 1.186 245 A CA 2.161 54.178 52.037 -0.033 0.000 0.624 245 A CB -0.973 17.996 19.000 -0.051 0.000 0.822 245 A HN 0.470 nan 8.150 nan 0.000 0.444 246 G N -0.285 108.489 108.800 -0.043 0.000 2.446 246 G HA2 -0.264 3.679 3.960 -0.028 0.000 0.217 246 G HA3 -0.264 3.679 3.960 -0.028 0.000 0.217 246 G C 1.155 176.071 174.900 0.027 0.000 1.168 246 G CA 1.235 46.314 45.100 -0.035 0.000 0.771 246 G HN 0.501 nan 8.290 nan 0.000 0.551 247 D N 0.906 121.303 120.400 -0.005 0.000 2.183 247 D HA 0.026 4.649 4.640 -0.028 0.000 0.203 247 D C 2.768 179.048 176.300 -0.034 0.000 0.969 247 D CA 0.999 54.988 54.000 -0.019 0.000 0.842 247 D CB -0.250 40.537 40.800 -0.022 0.000 0.957 247 D HN 0.329 nan 8.370 nan 0.000 0.484 248 A N 0.890 123.695 122.820 -0.026 0.000 1.930 248 A HA -0.072 4.231 4.320 -0.028 0.000 0.217 248 A C 1.181 178.714 177.584 -0.085 0.000 1.175 248 A CA 0.263 52.263 52.037 -0.062 0.000 0.627 248 A CB -0.653 18.315 19.000 -0.053 0.000 0.815 248 A HN 0.196 nan 8.150 nan 0.000 0.443 252 A N 0.108 122.790 122.820 -0.231 0.000 1.873 252 A HA 0.136 4.439 4.320 -0.028 0.000 0.215 252 A C 1.997 179.499 177.584 -0.136 0.000 1.186 252 A CA 1.851 53.744 52.037 -0.241 0.000 0.616 252 A CB -0.678 17.992 19.000 -0.550 0.000 0.823 252 A HN 1.133 nan 8.150 nan 0.000 0.442 253 L N -0.158 120.834 121.223 -0.386 0.000 2.079 253 L HA -0.151 4.172 4.340 -0.028 0.000 0.210 253 L C 2.266 179.049 176.870 -0.144 0.000 1.081 253 L CA 1.687 56.316 54.840 -0.352 0.000 0.752 253 L CB -0.278 41.414 42.059 -0.613 0.000 0.896 253 L HN 0.422 nan 8.230 nan 0.000 0.433 254 L N -2.326 118.825 121.223 -0.119 0.000 2.179 254 L HA -0.117 4.207 4.340 -0.028 0.000 0.208 254 L C 2.337 179.196 176.870 -0.018 0.000 1.096 254 L CA 0.499 55.306 54.840 -0.055 0.000 0.779 254 L CB -0.503 41.525 42.059 -0.052 0.000 0.922 254 L HN 0.082 nan 8.230 nan 0.000 0.443 255 V N 0.237 120.162 119.914 0.018 0.000 2.453 255 V HA -0.124 3.979 4.120 -0.028 0.000 0.247 255 V C 2.610 178.713 176.094 0.015 0.000 1.048 255 V CA 1.836 64.164 62.300 0.045 0.000 1.049 255 V CB -0.898 31.004 31.823 0.131 0.000 0.672 255 V HN 0.528 nan 8.190 nan 0.000 0.457 256 G N -0.066 108.774 108.800 0.068 0.000 2.421 256 G HA2 -0.209 3.734 3.960 -0.028 0.000 0.216 256 G HA3 -0.209 3.734 3.960 -0.028 0.000 0.216 256 G C 1.578 176.450 174.900 -0.046 0.000 1.171 256 G CA 0.896 45.975 45.100 -0.036 0.000 0.775 256 G HN 0.474 nan 8.290 nan 0.000 0.543 257 I N -0.003 120.555 120.570 -0.019 0.000 2.361 257 I HA -0.112 4.042 4.170 -0.028 0.000 0.251 257 I C 2.533 178.636 176.117 -0.023 0.000 1.133 257 I CA 0.480 61.769 61.300 -0.018 0.000 1.413 257 I CB -0.058 37.935 38.000 -0.011 0.000 1.073 257 I HN 0.171 nan 8.210 nan 0.000 0.424 258 L N 0.451 121.659 121.223 -0.026 0.000 2.095 258 L HA -0.106 4.217 4.340 -0.028 0.000 0.204 258 L C 2.339 179.185 176.870 -0.040 0.000 1.080 258 L CA 1.817 56.641 54.840 -0.026 0.000 0.759 258 L CB -0.458 41.588 42.059 -0.023 0.000 0.914 258 L HN -0.035 nan 8.230 nan 0.000 0.439 259 K N -0.140 120.221 120.400 -0.065 0.000 2.116 259 K HA 0.124 4.427 4.320 -0.028 0.000 0.203 259 K C 0.670 177.222 176.600 -0.081 0.000 1.052 259 K CA 0.371 56.606 56.287 -0.085 0.000 0.952 259 K CB -0.359 32.057 32.500 -0.140 0.000 0.729 259 K HN 0.261 nan 8.250 nan 0.000 0.446 260 L N 2.929 124.103 121.223 -0.082 0.000 2.433 260 L HA 0.016 4.340 4.340 -0.028 0.000 0.275 260 L C 1.407 178.254 176.870 -0.038 0.000 1.128 260 L CA -0.148 54.654 54.840 -0.063 0.000 0.875 260 L CB 0.456 42.480 42.059 -0.058 0.000 1.171 260 L HN 0.118 nan 8.230 nan 0.000 0.463 261 K N 2.971 123.352 120.400 -0.033 0.000 2.013 261 K HA -0.177 4.127 4.320 -0.028 0.000 0.225 261 K C 1.154 177.745 176.600 -0.014 0.000 1.056 261 K CA 1.509 57.783 56.287 -0.021 0.000 0.971 261 K CB -0.444 32.045 32.500 -0.018 0.000 0.731 261 K HN 0.774 nan 8.250 nan 0.000 0.450 262 G N 0.278 109.071 108.800 -0.012 0.000 2.531 262 G HA2 0.400 4.343 3.960 -0.028 0.000 0.281 262 G HA3 0.400 4.343 3.960 -0.028 0.000 0.281 262 G C -0.876 174.023 174.900 -0.003 0.000 1.382 262 G CA -0.657 44.441 45.100 -0.005 0.000 1.045 262 G HN 0.119 nan 8.290 nan 0.000 0.533 263 L N 1.034 122.260 121.223 0.005 0.000 2.956 263 L HA 0.304 4.627 4.340 -0.028 0.000 0.232 263 L C 0.148 177.028 176.870 0.016 0.000 1.291 263 L CA -0.659 54.187 54.840 0.011 0.000 1.122 263 L CB 0.175 42.243 42.059 0.016 0.000 1.461 263 L HN 0.406 nan 8.230 nan 0.000 0.470 264 D N 1.057 121.464 120.400 0.012 0.000 2.346 264 D HA -0.035 4.588 4.640 -0.028 0.000 0.267 264 D C 1.318 177.638 176.300 0.032 0.000 1.320 264 D CA 0.197 54.208 54.000 0.018 0.000 0.951 264 D CB 0.743 41.550 40.800 0.012 0.000 1.079 264 D HN 0.381 nan 8.370 nan 0.000 0.509 265 L N 3.638 124.883 121.223 0.037 0.000 2.353 265 L HA -0.169 4.154 4.340 -0.028 0.000 0.220 265 L C 2.196 179.102 176.870 0.059 0.000 1.133 265 L CA 0.503 55.376 54.840 0.054 0.000 0.798 265 L CB -0.108 41.979 42.059 0.047 0.000 0.922 265 L HN 0.486 nan 8.230 nan 0.000 0.445 266 L N -0.410 120.840 121.223 0.044 0.000 2.068 266 L HA -0.138 4.185 4.340 -0.028 0.000 0.204 266 L C 2.419 179.330 176.870 0.070 0.000 1.076 266 L CA 1.188 56.056 54.840 0.046 0.000 0.753 266 L CB -0.353 41.726 42.059 0.034 0.000 0.910 266 L HN 0.177 nan 8.230 nan 0.000 0.439 267 K N -0.198 120.238 120.400 0.059 0.000 2.362 267 K HA -0.135 4.168 4.320 -0.028 0.000 0.200 267 K C 1.832 178.491 176.600 0.098 0.000 1.046 267 K CA 0.752 57.077 56.287 0.064 0.000 0.952 267 K CB 0.006 32.518 32.500 0.021 0.000 0.753 267 K HN 0.092 nan 8.250 nan 0.000 0.466 268 L N 0.403 121.689 121.223 0.104 0.000 2.168 268 L HA 0.118 4.442 4.340 -0.028 0.000 0.203 268 L C 2.136 179.138 176.870 0.221 0.000 1.078 268 L CA 1.485 56.411 54.840 0.143 0.000 0.780 268 L CB -0.827 41.292 42.059 0.099 0.000 0.939 268 L HN 0.123 nan 8.230 nan 0.000 0.451 269 G N -0.320 108.612 108.800 0.221 0.000 2.459 269 G HA2 -0.280 3.664 3.960 -0.028 0.000 0.217 269 G HA3 -0.280 3.664 3.960 -0.028 0.000 0.217 269 G C 1.631 176.711 174.900 0.300 0.000 1.183 269 G CA 0.931 46.226 45.100 0.325 0.000 0.776 269 G HN 0.387 nan 8.290 nan 0.000 0.552 270 K N -0.602 119.909 120.400 0.185 0.000 2.063 270 K HA -0.082 4.222 4.320 -0.028 0.000 0.208 270 K C 2.187 178.925 176.600 0.230 0.000 1.048 270 K CA 1.255 57.649 56.287 0.179 0.000 0.928 270 K CB -0.332 32.293 32.500 0.208 0.000 0.713 270 K HN 0.305 nan 8.250 nan 0.000 0.442 271 F N 1.821 121.818 119.950 0.078 0.000 2.051 271 F HA -0.181 4.331 4.527 -0.026 0.000 0.296 271 F C 2.322 178.124 175.800 0.003 0.000 1.122 271 F CA 1.479 59.502 58.000 0.037 0.000 1.201 271 F CB -0.763 38.240 39.000 0.006 0.000 0.978 271 F HN -0.013 nan 8.300 nan 0.000 0.472 272 A N 0.165 122.941 122.820 -0.074 0.000 1.940 272 A HA -0.280 4.023 4.320 -0.028 0.000 0.219 272 A C 2.108 179.603 177.584 -0.148 0.000 1.176 272 A CA 2.005 53.859 52.037 -0.304 0.000 0.631 272 A CB -1.231 17.499 19.000 -0.449 0.000 0.814 272 A HN 0.566 nan 8.150 nan 0.000 0.446 273 N N -0.078 118.664 118.700 0.069 0.000 2.084 273 N HA -0.145 4.578 4.740 -0.028 0.000 0.190 273 N C 1.593 177.042 175.510 -0.101 0.000 1.030 273 N CA 1.732 54.806 53.050 0.040 0.000 0.849 273 N CB -0.485 37.895 38.487 -0.178 0.000 1.012 273 N HN 0.359 nan 8.380 nan 0.000 0.423 274 L N 0.348 121.548 121.223 -0.038 0.000 1.994 274 L HA -0.060 4.263 4.340 -0.028 0.000 0.208 274 L C 2.160 178.949 176.870 -0.134 0.000 1.071 274 L CA 1.430 56.290 54.840 0.032 0.000 0.745 274 L CB -0.826 41.228 42.059 -0.008 0.000 0.892 274 L HN 0.020 nan 8.230 nan 0.000 0.431 275 V N 0.284 120.032 119.914 -0.276 0.000 2.332 275 V HA -0.305 3.798 4.120 -0.028 0.000 0.248 275 V C 2.816 178.813 176.094 -0.162 0.000 1.055 275 V CA 1.716 63.841 62.300 -0.291 0.000 1.038 275 V CB -1.512 30.013 31.823 -0.496 0.000 0.651 275 V HN 0.634 nan 8.190 nan 0.000 0.450 276 A N 0.042 122.789 122.820 -0.121 0.000 1.877 276 A HA -0.109 4.194 4.320 -0.028 0.000 0.216 276 A C 2.461 180.024 177.584 -0.036 0.000 1.186 276 A CA 2.150 54.155 52.037 -0.053 0.000 0.620 276 A CB -0.928 18.063 19.000 -0.015 0.000 0.822 276 A HN 0.571 nan 8.150 nan 0.000 0.443 277 A N -0.246 122.565 122.820 -0.015 0.000 1.883 277 A HA -0.111 4.193 4.320 -0.028 0.000 0.217 277 A C 2.166 179.752 177.584 0.005 0.000 1.186 277 A CA 1.661 53.712 52.037 0.023 0.000 0.624 277 A CB -0.692 18.373 19.000 0.107 0.000 0.822 277 A HN 0.484 nan 8.150 nan 0.000 0.444 278 L N 0.527 121.736 121.223 -0.025 0.000 2.201 278 L HA -0.150 4.173 4.340 -0.028 0.000 0.212 278 L C 2.928 179.790 176.870 -0.014 0.000 1.105 278 L CA 1.313 56.139 54.840 -0.024 0.000 0.775 278 L CB -0.438 41.590 42.059 -0.053 0.000 0.913 278 L HN 0.642 nan 8.230 nan 0.000 0.440 279 S N -0.976 114.707 115.700 -0.027 0.000 2.419 279 S HA -0.185 4.268 4.470 -0.028 0.000 0.233 279 S C 2.000 176.595 174.600 -0.009 0.000 1.016 279 S CA 1.404 59.592 58.200 -0.019 0.000 0.974 279 S CB -0.929 62.253 63.200 -0.030 0.000 0.786 279 S HN 0.576 nan 8.310 nan 0.000 0.492 280 T N -1.131 113.418 114.554 -0.008 0.000 3.098 280 T HA 0.029 4.362 4.350 -0.028 0.000 0.266 280 T C 1.501 176.201 174.700 0.000 0.000 1.145 280 T CA 0.628 62.725 62.100 -0.005 0.000 1.092 280 T CB -0.368 68.498 68.868 -0.002 0.000 0.908 280 T HN 0.309 nan 8.240 nan 0.000 0.526 281 Q N 0.527 120.330 119.800 0.006 0.000 2.360 281 Q HA 0.320 4.644 4.340 -0.028 0.000 0.202 281 Q C 0.229 176.235 176.000 0.010 0.000 0.915 281 Q CA 0.481 56.290 55.803 0.011 0.000 0.943 281 Q CB 0.359 29.110 28.738 0.021 0.000 1.064 281 Q HN 0.613 nan 8.270 nan 0.000 0.511 282 K N 0.644 121.048 120.400 0.006 0.000 2.318 282 K HA 0.468 4.771 4.320 -0.028 0.000 0.249 282 K C -0.355 176.240 176.600 -0.008 0.000 0.942 282 K CA -0.642 55.648 56.287 0.006 0.000 0.808 282 K CB 2.036 34.547 32.500 0.018 0.000 1.189 282 K HN -0.097 nan 8.250 nan 0.000 0.428 283 R N 0.404 120.892 120.500 -0.019 0.000 2.500 283 R HA 0.527 4.851 4.340 -0.028 0.000 0.275 283 R C 0.225 176.475 176.300 -0.084 0.000 1.051 283 R CA -0.091 55.979 56.100 -0.050 0.000 1.088 283 R CB 1.028 31.294 30.300 -0.056 0.000 1.063 283 R HN 0.883 nan 8.270 nan 0.000 0.511 284 G N 0.089 108.810 108.800 -0.132 0.000 2.757 284 G HA2 -0.141 3.803 3.960 -0.028 0.000 0.638 284 G HA3 -0.141 3.803 3.960 -0.028 0.000 0.638 284 G C 0.349 175.185 174.900 -0.106 0.000 1.344 284 G CA -0.328 44.651 45.100 -0.202 0.000 0.855 284 G HN 0.657 nan 8.290 nan 0.000 0.537 285 A N -1.057 121.679 122.820 -0.140 0.000 2.121 285 A HA 0.239 4.543 4.320 -0.028 0.000 0.218 285 A C 0.790 178.533 177.584 0.264 0.000 1.154 285 A CA 1.771 53.804 52.037 -0.006 0.000 0.679 285 A CB -0.191 18.765 19.000 -0.073 0.000 0.795 285 A HN 0.969 nan 8.150 nan 0.000 0.458 286 W N 0.626 121.879 121.300 -0.078 0.000 2.101 286 W HA 0.444 5.090 4.660 -0.023 0.000 0.301 286 W C 0.748 177.233 176.519 -0.057 0.000 0.846 286 W CA -0.658 56.648 57.345 -0.064 0.000 1.823 286 W CB -0.433 28.994 29.460 -0.056 0.000 2.007 286 W HN 0.347 nan 8.180 nan 0.000 0.373 287 S N -1.477 114.302 115.700 0.130 0.000 2.568 287 S HA 0.089 4.543 4.470 -0.028 0.000 0.232 287 S C 0.562 175.174 174.600 0.020 0.000 0.975 287 S CA -0.195 58.040 58.200 0.058 0.000 0.949 287 S CB -0.151 63.064 63.200 0.025 0.000 0.829 287 S HN 0.016 nan 8.310 nan 0.000 0.479 288 T N 6.345 120.900 114.554 0.002 0.000 2.853 288 T HA 0.243 4.577 4.350 -0.028 0.000 0.298 288 T C -2.349 172.335 174.700 -0.026 0.000 0.978 288 T CA -0.702 61.375 62.100 -0.039 0.000 1.152 288 T CB 0.555 69.377 68.868 -0.076 0.000 0.914 288 T HN 0.344 nan 8.240 nan 0.000 0.539 289 P HA 0.152 nan 4.420 nan 0.000 0.269 289 P C -0.101 177.200 177.300 0.001 0.000 1.215 289 P CA -0.400 62.698 63.100 -0.002 0.000 0.780 289 P CB 0.878 32.578 31.700 -0.000 0.000 0.898 290 R N 1.103 121.615 120.500 0.021 0.000 2.531 290 R HA 0.143 4.467 4.340 -0.028 0.000 0.273 290 R C 1.819 178.146 176.300 0.045 0.000 1.070 290 R CA -0.545 55.568 56.100 0.022 0.000 1.112 290 R CB 0.544 30.856 30.300 0.021 0.000 1.049 290 R HN 0.499 nan 8.270 nan 0.000 0.508 291 K N 1.583 122.010 120.400 0.045 0.000 2.059 291 K HA -0.253 4.050 4.320 -0.028 0.000 0.212 291 K C 1.088 177.729 176.600 0.069 0.000 1.050 291 K CA 2.536 58.864 56.287 0.068 0.000 0.927 291 K CB -0.139 32.393 32.500 0.052 0.000 0.714 291 K HN 0.698 nan 8.250 nan 0.000 0.447 292 D N 0.045 120.474 120.400 0.048 0.000 2.221 292 D HA -0.200 4.423 4.640 -0.028 0.000 0.204 292 D C 1.045 177.376 176.300 0.052 0.000 0.982 292 D CA 1.584 55.609 54.000 0.041 0.000 0.857 292 D CB -0.255 40.561 40.800 0.027 0.000 0.934 292 D HN 0.531 nan 8.370 nan 0.000 0.475 293 E N -0.151 120.092 120.200 0.071 0.000 2.371 293 E HA 0.084 4.418 4.350 -0.028 0.000 0.194 293 E C 1.970 178.675 176.600 0.175 0.000 1.012 293 E CA 0.211 56.668 56.400 0.095 0.000 0.860 293 E CB -0.000 29.759 29.700 0.099 0.000 0.811 293 E HN 0.364 nan 8.360 nan 0.000 0.502 294 L N 0.190 121.524 121.223 0.186 0.000 2.307 294 L HA -0.028 4.295 4.340 -0.028 0.000 0.211 294 L C 1.744 178.769 176.870 0.258 0.000 1.099 294 L CA 0.037 55.054 54.840 0.295 0.000 0.816 294 L CB -0.027 42.168 42.059 0.227 0.000 0.952 294 L HN 0.118 nan 8.230 nan 0.000 0.455 295 L N 0.389 121.693 121.223 0.135 0.000 2.447 295 L HA -0.168 4.156 4.340 -0.028 0.000 0.225 295 L C 2.250 179.136 176.870 0.027 0.000 1.148 295 L CA 1.452 56.340 54.840 0.080 0.000 0.808 295 L CB -0.756 41.329 42.059 0.044 0.000 0.928 295 L HN 0.195 nan 8.230 nan 0.000 0.448 296 K N -1.313 119.063 120.400 -0.040 0.000 2.418 296 K HA 0.023 4.327 4.320 -0.028 0.000 0.195 296 K C -0.262 176.144 176.600 -0.324 0.000 1.035 296 K CA 0.289 56.445 56.287 -0.219 0.000 1.003 296 K CB -0.130 32.150 32.500 -0.366 0.000 0.793 296 K HN 0.179 nan 8.250 nan 0.000 0.494 297 Y N 2.040 122.365 120.300 0.041 0.000 2.341 297 Y HA 0.121 4.654 4.550 -0.028 0.000 0.337 297 Y C 1.560 177.496 175.900 0.060 0.000 1.014 297 Y CA -1.025 57.103 58.100 0.048 0.000 1.111 297 Y CB 1.553 40.055 38.460 0.070 0.000 1.194 297 Y HN -0.093 nan 8.280 nan 0.000 0.462 298 K N 0.983 121.498 120.400 0.192 0.000 2.063 298 K HA -0.214 4.089 4.320 -0.028 0.000 0.208 298 K C 0.597 177.285 176.600 0.148 0.000 1.048 298 K CA 2.236 58.599 56.287 0.127 0.000 0.928 298 K CB -0.029 32.526 32.500 0.091 0.000 0.713 298 K HN 0.638 nan 8.250 nan 0.000 0.442 299 E N 1.222 121.540 120.200 0.196 0.000 2.160 299 E HA -0.131 4.202 4.350 -0.028 0.000 0.195 299 E C 1.964 178.708 176.600 0.240 0.000 0.991 299 E CA 1.612 58.136 56.400 0.206 0.000 0.810 299 E CB -0.269 29.580 29.700 0.249 0.000 0.742 299 E HN 0.559 nan 8.360 nan 0.000 0.466 300 A N 0.583 123.576 122.820 0.288 0.000 1.903 300 A HA -0.020 4.283 4.320 -0.028 0.000 0.213 300 A C 1.992 179.643 177.584 0.111 0.000 1.185 300 A CA 0.718 52.952 52.037 0.328 0.000 0.628 300 A CB -0.108 19.131 19.000 0.398 0.000 0.830 300 A HN 0.029 nan 8.150 nan 0.000 0.446 301 R N -0.253 120.307 120.500 0.101 0.000 2.105 301 R HA -0.192 4.132 4.340 -0.028 0.000 0.239 301 R C 2.124 178.412 176.300 -0.020 0.000 1.135 301 R CA 1.614 57.736 56.100 0.037 0.000 0.967 301 R CB -0.282 30.043 30.300 0.042 0.000 0.861 301 R HN 0.676 nan 8.270 nan 0.000 0.442 302 E N 0.687 120.877 120.200 -0.018 0.000 2.219 302 E HA -0.159 4.175 4.350 -0.028 0.000 0.198 302 E C 1.502 178.026 176.600 -0.127 0.000 0.998 302 E CA 1.455 57.825 56.400 -0.050 0.000 0.818 302 E CB 0.066 29.753 29.700 -0.021 0.000 0.741 302 E HN 0.128 nan 8.360 nan 0.000 0.477 303 V N -0.310 119.460 119.914 -0.240 0.000 2.672 303 V HA 0.016 4.119 4.120 -0.028 0.000 0.242 303 V C 2.161 178.078 176.094 -0.296 0.000 1.059 303 V CA 0.971 63.032 62.300 -0.398 0.000 1.081 303 V CB -0.168 31.068 31.823 -0.977 0.000 0.752 303 V HN 0.243 nan 8.190 nan 0.000 0.472 304 L N -0.163 120.930 121.223 -0.218 0.000 2.253 304 L HA 0.367 4.691 4.340 -0.028 0.000 0.205 304 L C 1.443 178.280 176.870 -0.056 0.000 1.078 304 L CA 0.694 55.472 54.840 -0.103 0.000 0.805 304 L CB -0.357 41.690 42.059 -0.021 0.000 0.963 304 L HN 0.293 nan 8.230 nan 0.000 0.459 305 A N 0.000 122.794 122.820 -0.043 0.000 2.254 305 A HA 0.000 4.303 4.320 -0.028 0.000 0.244 305 A CA 0.000 52.022 52.037 -0.025 0.000 0.836 305 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 305 A HN 0.000 nan 8.150 nan 0.000 0.486