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 3k1g_1_G DATA FIRST_RESID 1 DATA SEQUENCE MKIKQVHVRA SKIKLKETFT IALGTIESAD SAIVEIETEE GLVGYGEGGP DATA SEQUENCE GIFITGETLA GTLETIELFG QAIIGLNPFN IEKIHEVMDK ISAFAPAAKA DATA SEQUENCE AIDIACYDLM GQKAQLPLYQ LLGGYDNQVI TDITLGIDEP NVMAQKAVEK DATA SEQUENCE VKLGFDTLKI KVGTGIEADI ARVKAIREAV GFDIKLRLDA NQAWTPKDAV DATA SEQUENCE KAIQALADYQ IELVEQPVKR RDLEGLKYVT SQVNTTIMAD ESCFDAQDAL DATA SEQUENCE ELVKKGTVDV INIKLMKCGG IHEALKINQI CETAGIECMI GCMAEETTIG DATA SEQUENCE ITAAAHLAAA QKNITRADLD ATFGLETAPV TGGVSLEAKP LLELGEAAGL DATA SEQUENCE GISH 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.322 176.300 0.037 0.000 1.140 1 M CA 0.000 55.341 55.300 0.069 0.000 0.988 1 M CB 0.000 32.670 32.600 0.116 0.000 1.302 2 K N 3.022 123.428 120.400 0.010 0.000 2.482 2 K HA 0.626 4.946 4.320 -0.000 0.000 0.251 2 K C -1.234 175.353 176.600 -0.022 0.000 0.936 2 K CA -0.761 55.522 56.287 -0.007 0.000 0.791 2 K CB 2.907 35.404 32.500 -0.006 0.000 1.213 2 K HN 0.592 nan 8.250 nan 0.000 0.428 3 I N 3.223 123.772 120.570 -0.036 0.000 2.533 3 I HA -0.038 4.132 4.170 -0.000 0.000 0.284 3 I C 1.464 177.558 176.117 -0.038 0.000 1.109 3 I CA 0.425 61.697 61.300 -0.046 0.000 1.412 3 I CB 0.704 38.667 38.000 -0.062 0.000 1.396 3 I HN 0.684 nan 8.210 nan 0.000 0.543 4 K N 4.232 124.612 120.400 -0.032 0.000 2.190 4 K HA 0.078 4.398 4.320 -0.000 0.000 0.202 4 K C 0.404 176.980 176.600 -0.040 0.000 1.045 4 K CA 0.616 56.888 56.287 -0.025 0.000 0.976 4 K CB 0.475 32.971 32.500 -0.007 0.000 0.849 4 K HN 0.555 nan 8.250 nan 0.000 0.468 5 Q N -0.162 119.607 119.800 -0.052 0.000 2.472 5 Q HA 0.349 4.689 4.340 -0.000 0.000 0.281 5 Q C -2.123 173.776 176.000 -0.169 0.000 0.997 5 Q CA -0.713 55.014 55.803 -0.126 0.000 0.828 5 Q CB 2.550 31.216 28.738 -0.120 0.000 1.443 5 Q HN -0.024 nan 8.270 nan 0.000 0.390 6 V N 3.275 123.021 119.914 -0.280 0.000 2.444 6 V HA 0.544 4.664 4.120 -0.000 0.000 0.294 6 V C -1.099 174.777 176.094 -0.364 0.000 1.022 6 V CA -0.661 61.510 62.300 -0.215 0.000 0.850 6 V CB 1.491 33.241 31.823 -0.121 0.000 0.992 6 V HN 0.802 nan 8.190 nan 0.000 0.426 7 H N 2.249 121.291 119.070 -0.047 0.000 2.495 7 H HA 0.772 5.328 4.556 -0.000 0.000 0.348 7 H C -0.625 174.681 175.328 -0.037 0.000 1.113 7 H CA -0.541 55.483 56.048 -0.040 0.000 1.195 7 H CB 2.154 31.893 29.762 -0.039 0.000 1.521 7 H HN 0.485 nan 8.280 nan 0.000 0.509 8 V N 3.853 123.809 119.914 0.070 0.000 2.823 8 V HA 0.665 4.785 4.120 -0.000 0.000 0.312 8 V C -1.043 175.069 176.094 0.030 0.000 1.072 8 V CA -0.673 61.647 62.300 0.032 0.000 0.937 8 V CB 1.676 33.495 31.823 -0.007 0.000 1.013 8 V HN 0.986 nan 8.190 nan 0.000 0.430 9 R N 4.762 125.277 120.500 0.024 0.000 2.774 9 R HA 0.911 5.251 4.340 -0.000 0.000 0.272 9 R C -0.878 175.426 176.300 0.007 0.000 1.000 9 R CA -0.492 55.617 56.100 0.015 0.000 0.906 9 R CB 1.977 32.288 30.300 0.019 0.000 1.227 9 R HN 0.853 nan 8.270 nan 0.000 0.468 10 A N 0.836 123.656 122.820 0.000 0.000 2.322 10 A HA 0.513 4.833 4.320 -0.000 0.000 0.269 10 A C -0.481 177.103 177.584 0.001 0.000 1.094 10 A CA -0.376 51.658 52.037 -0.004 0.000 0.807 10 A CB 1.108 20.102 19.000 -0.009 0.000 1.047 10 A HN 0.634 nan 8.150 nan 0.000 0.487 11 S N 0.655 116.354 115.700 -0.001 0.000 2.672 11 S HA 0.541 5.010 4.470 -0.000 0.000 0.291 11 S C -1.107 173.490 174.600 -0.004 0.000 1.145 11 S CA -0.675 57.526 58.200 0.002 0.000 1.013 11 S CB 0.357 63.562 63.200 0.008 0.000 1.017 11 S HN 0.587 nan 8.310 nan 0.000 0.487 12 K N 4.488 124.887 120.400 -0.003 0.000 2.502 12 K HA 0.579 4.899 4.320 -0.000 0.000 0.254 12 K C -1.215 175.384 176.600 -0.001 0.000 0.947 12 K CA -0.336 55.949 56.287 -0.004 0.000 0.834 12 K CB 1.612 34.111 32.500 -0.003 0.000 1.112 12 K HN 0.562 nan 8.250 nan 0.000 0.427 13 I N 2.656 123.225 120.570 -0.002 0.000 2.466 13 I HA 0.250 4.419 4.170 -0.000 0.000 0.289 13 I C -0.285 175.834 176.117 0.003 0.000 1.026 13 I CA -0.950 60.350 61.300 0.000 0.000 1.078 13 I CB 1.917 39.916 38.000 -0.003 0.000 1.249 13 I HN 0.406 nan 8.210 nan 0.000 0.429 14 K N 6.461 126.865 120.400 0.007 0.000 2.401 14 K HA 0.381 4.701 4.320 -0.000 0.000 0.278 14 K C -0.751 175.857 176.600 0.014 0.000 1.018 14 K CA -0.299 55.995 56.287 0.013 0.000 0.981 14 K CB 0.700 33.208 32.500 0.014 0.000 0.933 14 K HN 0.533 nan 8.250 nan 0.000 0.477 15 L N 4.733 125.968 121.223 0.020 0.000 2.418 15 L HA 0.145 4.485 4.340 -0.000 0.000 0.265 15 L C 1.400 178.287 176.870 0.029 0.000 1.143 15 L CA -0.285 54.569 54.840 0.022 0.000 0.809 15 L CB 0.996 43.075 42.059 0.033 0.000 1.124 15 L HN 0.754 nan 8.230 nan 0.000 0.456 16 K N 0.851 121.268 120.400 0.028 0.000 2.209 16 K HA -0.119 4.201 4.320 -0.000 0.000 0.204 16 K C 0.127 176.749 176.600 0.037 0.000 1.048 16 K CA 1.152 57.457 56.287 0.030 0.000 0.940 16 K CB 0.099 32.617 32.500 0.030 0.000 0.729 16 K HN 0.668 nan 8.250 nan 0.000 0.451 17 E N -0.390 119.839 120.200 0.050 0.000 2.407 17 E HA 0.107 4.457 4.350 -0.000 0.000 0.279 17 E C -1.181 175.475 176.600 0.093 0.000 1.012 17 E CA -0.966 55.471 56.400 0.062 0.000 0.800 17 E CB 1.105 30.843 29.700 0.063 0.000 1.276 17 E HN -0.037 nan 8.360 nan 0.000 0.452 18 T N 0.094 114.702 114.554 0.090 0.000 2.834 18 T HA 0.290 4.640 4.350 -0.000 0.000 0.298 18 T C -0.364 174.440 174.700 0.174 0.000 0.966 18 T CA -0.522 61.646 62.100 0.113 0.000 1.141 18 T CB -0.032 68.877 68.868 0.070 0.000 0.905 18 T HN 0.358 nan 8.240 nan 0.000 0.535 19 F N 3.147 123.115 119.950 0.030 0.000 2.404 19 F HA 0.565 5.092 4.527 -0.000 0.000 0.339 19 F C -0.009 175.811 175.800 0.033 0.000 1.105 19 F CA -0.633 57.384 58.000 0.029 0.000 1.087 19 F CB 1.344 40.367 39.000 0.038 0.000 1.143 19 F HN 0.725 nan 8.300 nan 0.000 0.491 20 T N 7.607 121.799 114.554 -0.603 0.000 2.886 20 T HA 0.660 5.009 4.350 -0.000 0.000 0.292 20 T C -0.488 173.806 174.700 -0.677 0.000 1.012 20 T CA -0.477 61.325 62.100 -0.495 0.000 0.982 20 T CB 1.384 70.102 68.868 -0.249 0.000 1.018 20 T HN 0.614 nan 8.240 nan 0.000 0.451 21 I N -0.787 119.475 120.570 -0.515 0.000 3.343 21 I HA 0.834 5.004 4.170 -0.000 0.000 0.315 21 I C 1.243 177.154 176.117 -0.344 0.000 1.153 21 I CA -1.525 59.517 61.300 -0.429 0.000 0.952 21 I CB 1.212 38.984 38.000 -0.381 0.000 1.287 21 I HN 0.588 nan 8.210 nan 0.000 0.472 22 A N 1.430 124.078 122.820 -0.287 0.000 2.076 22 A HA 0.011 4.331 4.320 -0.000 0.000 0.220 22 A C 1.833 179.244 177.584 -0.288 0.000 1.160 22 A CA 1.527 53.416 52.037 -0.247 0.000 0.653 22 A CB -0.881 17.983 19.000 -0.227 0.000 0.801 22 A HN 0.712 nan 8.150 nan 0.000 0.455 23 L N -2.173 118.792 121.223 -0.429 0.000 2.529 23 L HA 0.369 4.709 4.340 -0.000 0.000 0.223 23 L C 1.188 177.578 176.870 -0.799 0.000 1.113 23 L CA 0.374 54.872 54.840 -0.569 0.000 0.861 23 L CB -0.191 41.479 42.059 -0.649 0.000 1.012 23 L HN 0.565 nan 8.230 nan 0.000 0.461 24 G N -0.401 107.952 108.800 -0.744 0.000 2.362 24 G HA2 0.190 4.150 3.960 -0.000 0.000 0.288 24 G HA3 0.190 4.150 3.960 -0.000 0.000 0.288 24 G C -0.984 173.753 174.900 -0.271 0.000 1.305 24 G CA -0.196 44.619 45.100 -0.475 0.000 0.910 24 G HN -0.046 nan 8.290 nan 0.000 0.518 25 T N -1.955 112.613 114.554 0.024 0.000 2.924 25 T HA 0.813 5.163 4.350 -0.000 0.000 0.291 25 T C -0.434 174.411 174.700 0.242 0.000 1.045 25 T CA -0.515 61.640 62.100 0.092 0.000 1.015 25 T CB 2.162 71.049 68.868 0.031 0.000 1.103 25 T HN 1.675 nan 8.240 nan 0.000 0.496 26 I N 1.028 121.730 120.570 0.221 0.000 2.722 26 I HA 0.448 4.618 4.170 -0.000 0.000 0.295 26 I C -0.114 176.096 176.117 0.155 0.000 1.161 26 I CA -0.832 60.585 61.300 0.196 0.000 1.032 26 I CB 2.158 40.295 38.000 0.228 0.000 1.244 26 I HN 1.082 nan 8.210 nan 0.000 0.421 27 E N 3.885 124.145 120.200 0.100 0.000 2.641 27 E HA 0.268 4.617 4.350 -0.000 0.000 0.224 27 E C -0.318 176.313 176.600 0.052 0.000 0.951 27 E CA -0.282 56.165 56.400 0.078 0.000 1.102 27 E CB 0.959 30.696 29.700 0.061 0.000 1.091 27 E HN 0.323 nan 8.360 nan 0.000 0.507 28 S N 0.328 116.053 115.700 0.042 0.000 2.546 28 S HA 0.617 5.087 4.470 -0.000 0.000 0.272 28 S C -1.369 173.235 174.600 0.007 0.000 1.140 28 S CA -0.440 57.773 58.200 0.021 0.000 0.920 28 S CB 1.663 64.871 63.200 0.015 0.000 1.083 28 S HN 0.334 nan 8.310 nan 0.000 0.476 29 A N 3.737 126.555 122.820 -0.004 0.000 2.807 29 A HA 0.437 4.757 4.320 -0.000 0.000 0.307 29 A C -0.690 176.883 177.584 -0.020 0.000 1.532 29 A CA -0.361 51.664 52.037 -0.019 0.000 1.215 29 A CB -0.279 18.705 19.000 -0.027 0.000 1.127 29 A HN 0.703 nan 8.150 nan 0.000 0.543 30 D N 2.358 122.744 120.400 -0.025 0.000 2.412 30 D HA 0.415 5.055 4.640 -0.000 0.000 0.224 30 D C 0.217 176.498 176.300 -0.032 0.000 1.093 30 D CA 0.334 54.319 54.000 -0.025 0.000 0.850 30 D CB 1.441 42.226 40.800 -0.024 0.000 1.046 30 D HN 0.544 nan 8.370 nan 0.000 0.507 31 S N 0.177 115.862 115.700 -0.025 0.000 2.732 31 S HA 0.843 5.313 4.470 -0.000 0.000 0.293 31 S C -0.775 173.814 174.600 -0.017 0.000 1.159 31 S CA -1.034 57.150 58.200 -0.027 0.000 0.847 31 S CB 1.953 65.138 63.200 -0.026 0.000 1.169 31 S HN 0.324 nan 8.310 nan 0.000 0.501 32 A N 0.719 123.529 122.820 -0.017 0.000 2.288 32 A HA 0.763 5.083 4.320 -0.000 0.000 0.320 32 A C -0.603 176.986 177.584 0.008 0.000 1.217 32 A CA -0.788 51.243 52.037 -0.010 0.000 0.840 32 A CB -0.065 18.921 19.000 -0.024 0.000 1.179 32 A HN 0.771 nan 8.150 nan 0.000 0.504 33 I N 3.216 123.801 120.570 0.024 0.000 2.378 33 I HA 0.359 4.529 4.170 -0.000 0.000 0.291 33 I C -0.613 175.535 176.117 0.051 0.000 0.992 33 I CA -0.697 60.634 61.300 0.052 0.000 1.154 33 I CB 1.863 39.910 38.000 0.078 0.000 1.315 33 I HN 0.318 nan 8.210 nan 0.000 0.448 34 V N 6.147 126.089 119.914 0.048 0.000 2.630 34 V HA 0.410 4.530 4.120 -0.000 0.000 0.305 34 V C -0.246 175.837 176.094 -0.019 0.000 1.046 34 V CA -0.612 61.702 62.300 0.022 0.000 0.934 34 V CB 2.002 33.832 31.823 0.011 0.000 1.003 34 V HN 0.673 nan 8.190 nan 0.000 0.451 35 E N 4.012 124.183 120.200 -0.048 0.000 2.244 35 E HA 0.500 4.850 4.350 -0.000 0.000 0.260 35 E C -1.361 175.190 176.600 -0.081 0.000 0.884 35 E CA -0.402 55.891 56.400 -0.178 0.000 0.777 35 E CB 2.439 32.032 29.700 -0.179 0.000 1.197 35 E HN 0.508 nan 8.360 nan 0.000 0.416 36 I N 2.613 123.105 120.570 -0.129 0.000 2.330 36 I HA 0.195 4.364 4.170 -0.000 0.000 0.289 36 I C 0.182 176.250 176.117 -0.081 0.000 1.001 36 I CA -0.409 60.841 61.300 -0.083 0.000 1.193 36 I CB 1.172 39.117 38.000 -0.091 0.000 1.345 36 I HN 0.468 nan 8.210 nan 0.000 0.461 37 E N 5.619 125.802 120.200 -0.028 0.000 2.216 37 E HA 0.386 4.736 4.350 -0.000 0.000 0.279 37 E C -0.554 176.031 176.600 -0.025 0.000 0.997 37 E CA -0.525 55.864 56.400 -0.018 0.000 0.817 37 E CB 1.439 31.165 29.700 0.043 0.000 1.096 37 E HN 0.665 nan 8.360 nan 0.000 0.393 38 T N 1.121 115.659 114.554 -0.028 0.000 2.936 38 T HA 0.241 4.590 4.350 -0.000 0.000 0.282 38 T C 0.966 175.660 174.700 -0.010 0.000 1.003 38 T CA -0.846 61.240 62.100 -0.024 0.000 1.005 38 T CB 1.361 70.214 68.868 -0.025 0.000 1.097 38 T HN 0.414 nan 8.240 nan 0.000 0.532 39 E N 0.824 121.020 120.200 -0.007 0.000 2.204 39 E HA -0.139 4.211 4.350 -0.000 0.000 0.195 39 E C 1.975 178.576 176.600 0.002 0.000 0.990 39 E CA 1.176 57.575 56.400 -0.001 0.000 0.821 39 E CB -0.031 29.668 29.700 -0.002 0.000 0.750 39 E HN 0.888 nan 8.360 nan 0.000 0.477 40 E N -0.500 119.701 120.200 0.003 0.000 2.481 40 E HA 0.024 4.374 4.350 -0.000 0.000 0.195 40 E C 1.264 177.866 176.600 0.004 0.000 1.047 40 E CA 0.852 57.255 56.400 0.005 0.000 0.867 40 E CB 0.390 30.096 29.700 0.010 0.000 0.858 40 E HN 0.223 nan 8.360 nan 0.000 0.513 41 G N 1.317 110.117 108.800 0.000 0.000 2.278 41 G HA2 -0.222 3.737 3.960 -0.000 0.000 0.210 41 G HA3 -0.222 3.737 3.960 -0.000 0.000 0.210 41 G C 0.267 175.162 174.900 -0.009 0.000 1.000 41 G CA -0.011 45.089 45.100 -0.001 0.000 0.635 41 G HN 0.182 nan 8.290 nan 0.000 0.495 42 L N 1.484 122.700 121.223 -0.012 0.000 2.490 42 L HA 0.471 4.811 4.340 -0.000 0.000 0.274 42 L C 0.314 177.157 176.870 -0.045 0.000 1.201 42 L CA -0.146 54.682 54.840 -0.020 0.000 0.869 42 L CB 1.175 43.224 42.059 -0.017 0.000 1.123 42 L HN -0.003 nan 8.230 nan 0.000 0.484 43 V N 2.224 122.100 119.914 -0.062 0.000 2.444 43 V HA 0.527 4.647 4.120 -0.000 0.000 0.294 43 V C 0.480 176.476 176.094 -0.163 0.000 1.022 43 V CA -0.540 61.676 62.300 -0.140 0.000 0.850 43 V CB 1.602 33.302 31.823 -0.205 0.000 0.992 43 V HN 0.882 nan 8.190 nan 0.000 0.426 44 G N 3.132 111.824 108.800 -0.180 0.000 2.371 44 G HA2 0.617 4.577 3.960 -0.000 0.000 0.326 44 G HA3 0.617 4.577 3.960 -0.000 0.000 0.326 44 G C -1.427 173.351 174.900 -0.203 0.000 1.127 44 G CA -0.348 44.691 45.100 -0.102 0.000 0.885 44 G HN 0.518 nan 8.290 nan 0.000 0.477 45 Y N 0.168 120.449 120.300 -0.032 0.000 2.360 45 Y HA 0.623 5.173 4.550 -0.000 0.000 0.337 45 Y C 0.880 176.778 175.900 -0.005 0.000 1.039 45 Y CA -0.163 57.930 58.100 -0.012 0.000 1.109 45 Y CB 2.575 41.025 38.460 -0.016 0.000 1.201 45 Y HN 0.760 nan 8.280 nan 0.000 0.458 46 G N 1.395 110.275 108.800 0.133 0.000 2.694 46 G HA2 0.616 4.576 3.960 -0.000 0.000 0.290 46 G HA3 0.616 4.576 3.960 -0.000 0.000 0.290 46 G C -2.009 172.937 174.900 0.076 0.000 1.386 46 G CA -0.777 44.375 45.100 0.086 0.000 0.872 46 G HN 0.530 nan 8.290 nan 0.000 0.475 47 E N -0.942 119.288 120.200 0.050 0.000 2.366 47 E HA 0.587 4.937 4.350 -0.000 0.000 0.278 47 E C -0.889 175.718 176.600 0.012 0.000 0.923 47 E CA -1.049 55.370 56.400 0.031 0.000 0.761 47 E CB 2.080 31.795 29.700 0.025 0.000 1.231 47 E HN 0.812 nan 8.360 nan 0.000 0.443 48 G N 1.563 110.361 108.800 -0.003 0.000 2.814 48 G HA2 0.528 4.488 3.960 -0.000 0.000 0.300 48 G HA3 0.528 4.488 3.960 -0.000 0.000 0.300 48 G C -0.427 174.451 174.900 -0.037 0.000 1.406 48 G CA -0.498 44.590 45.100 -0.021 0.000 1.041 48 G HN 0.429 nan 8.290 nan 0.000 0.532 49 G N 4.111 112.882 108.800 -0.048 0.000 2.571 49 G HA2 0.594 4.554 3.960 -0.000 0.000 0.327 49 G HA3 0.594 4.554 3.960 -0.000 0.000 0.327 49 G C -2.150 172.703 174.900 -0.079 0.000 1.008 49 G CA -1.184 43.880 45.100 -0.060 0.000 1.136 49 G HN 0.444 nan 8.290 nan 0.000 0.444 50 P HA 0.260 nan 4.420 nan 0.000 0.275 50 P C 0.172 177.395 177.300 -0.129 0.000 1.227 50 P CA -0.102 62.942 63.100 -0.093 0.000 0.781 50 P CB 1.999 33.653 31.700 -0.077 0.000 0.906 51 G N 2.768 111.482 108.800 -0.144 0.000 3.418 51 G HA2 0.211 4.170 3.960 -0.000 0.000 0.325 51 G HA3 0.211 4.170 3.960 -0.000 0.000 0.325 51 G C 0.725 175.483 174.900 -0.236 0.000 1.556 51 G CA -0.443 44.508 45.100 -0.248 0.000 1.047 51 G HN 0.550 nan 8.290 nan 0.000 0.500 52 I N 1.967 122.377 120.570 -0.266 0.000 2.236 52 I HA -0.208 3.962 4.170 -0.000 0.000 0.249 52 I C 2.069 178.173 176.117 -0.022 0.000 1.102 52 I CA 1.611 62.836 61.300 -0.125 0.000 1.365 52 I CB 0.150 38.093 38.000 -0.095 0.000 1.051 52 I HN 0.616 nan 8.210 nan 0.000 0.420 53 F N -1.612 118.371 119.950 0.055 0.000 2.732 53 F HA 0.240 4.767 4.527 -0.000 0.000 0.303 53 F C 1.522 177.368 175.800 0.077 0.000 1.110 53 F CA -0.311 57.722 58.000 0.055 0.000 1.355 53 F CB -0.259 38.761 39.000 0.033 0.000 1.081 53 F HN -0.106 nan 8.300 nan 0.000 0.565 54 I N 0.872 121.609 120.570 0.278 0.000 3.366 54 I HA -0.020 4.150 4.170 -0.000 0.000 0.267 54 I C 2.267 178.570 176.117 0.310 0.000 1.149 54 I CA 1.575 63.042 61.300 0.279 0.000 1.436 54 I CB -0.655 37.437 38.000 0.153 0.000 1.379 54 I HN 0.279 nan 8.210 nan 0.000 0.460 55 T N -2.673 112.007 114.554 0.210 0.000 2.985 55 T HA 0.328 4.678 4.350 -0.000 0.000 0.254 55 T C 1.515 176.432 174.700 0.361 0.000 1.021 55 T CA 0.733 63.049 62.100 0.359 0.000 0.957 55 T CB 0.859 69.826 68.868 0.166 0.000 1.047 55 T HN 0.451 nan 8.240 nan 0.000 0.511 56 G N 1.270 110.191 108.800 0.202 0.000 2.176 56 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.253 56 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.253 56 G C -0.183 174.793 174.900 0.127 0.000 0.979 56 G CA 0.117 45.314 45.100 0.163 0.000 0.641 56 G HN 0.661 nan 8.290 nan 0.000 0.530 57 E N 1.296 121.558 120.200 0.104 0.000 2.366 57 E HA 0.503 4.853 4.350 -0.000 0.000 0.266 57 E C 0.793 177.387 176.600 -0.011 0.000 1.051 57 E CA 0.519 56.943 56.400 0.040 0.000 0.884 57 E CB 0.770 30.462 29.700 -0.013 0.000 1.006 57 E HN 0.435 nan 8.360 nan 0.000 0.417 58 T N -0.371 114.173 114.554 -0.016 0.000 2.942 58 T HA 0.233 4.583 4.350 -0.000 0.000 0.289 58 T C 0.623 175.298 174.700 -0.041 0.000 1.044 58 T CA -0.905 61.177 62.100 -0.030 0.000 1.023 58 T CB 1.146 70.005 68.868 -0.016 0.000 1.123 58 T HN 0.318 nan 8.240 nan 0.000 0.512 59 L N 1.643 122.841 121.223 -0.042 0.000 2.093 59 L HA 0.199 4.539 4.340 -0.000 0.000 0.208 59 L C 2.678 179.523 176.870 -0.042 0.000 1.085 59 L CA 2.329 57.143 54.840 -0.043 0.000 0.755 59 L CB -1.402 40.635 42.059 -0.037 0.000 0.904 59 L HN 0.941 nan 8.230 nan 0.000 0.435 60 A N -0.413 122.386 122.820 -0.035 0.000 1.858 60 A HA -0.085 4.235 4.320 -0.000 0.000 0.216 60 A C 2.352 179.908 177.584 -0.046 0.000 1.190 60 A CA 1.632 53.648 52.037 -0.035 0.000 0.617 60 A CB -1.639 17.346 19.000 -0.025 0.000 0.827 60 A HN 0.506 nan 8.150 nan 0.000 0.443 61 G N -1.450 107.325 108.800 -0.043 0.000 2.422 61 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.218 61 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.218 61 G C 1.550 176.398 174.900 -0.086 0.000 1.146 61 G CA 1.650 46.719 45.100 -0.052 0.000 0.769 61 G HN 0.441 nan 8.290 nan 0.000 0.547 62 T N 1.163 115.668 114.554 -0.082 0.000 2.777 62 T HA 0.018 4.367 4.350 -0.000 0.000 0.266 62 T C 2.438 177.066 174.700 -0.121 0.000 1.040 62 T CA 0.722 62.759 62.100 -0.105 0.000 1.141 62 T CB -0.159 68.662 68.868 -0.079 0.000 0.868 62 T HN 0.143 nan 8.240 nan 0.000 0.444 63 L N 0.713 121.882 121.223 -0.091 0.000 2.046 63 L HA -0.080 4.260 4.340 -0.000 0.000 0.208 63 L C 2.791 179.593 176.870 -0.114 0.000 1.077 63 L CA 1.410 56.198 54.840 -0.086 0.000 0.747 63 L CB -0.445 41.579 42.059 -0.057 0.000 0.896 63 L HN 0.324 nan 8.230 nan 0.000 0.432 64 E N -0.329 119.803 120.200 -0.114 0.000 2.077 64 E HA -0.214 4.136 4.350 -0.000 0.000 0.193 64 E C 1.976 178.453 176.600 -0.204 0.000 0.989 64 E CA 1.879 58.203 56.400 -0.126 0.000 0.800 64 E CB 0.099 29.741 29.700 -0.098 0.000 0.746 64 E HN 0.421 nan 8.360 nan 0.000 0.452 65 T N 1.211 115.598 114.554 -0.279 0.000 2.777 65 T HA -0.100 4.250 4.350 -0.000 0.000 0.266 65 T C 1.925 176.171 174.700 -0.756 0.000 1.040 65 T CA 1.133 62.916 62.100 -0.528 0.000 1.141 65 T CB -0.170 68.375 68.868 -0.538 0.000 0.868 65 T HN 0.176 nan 8.240 nan 0.000 0.444 66 I N 1.132 121.427 120.570 -0.459 0.000 2.208 66 I HA -0.199 3.971 4.170 -0.000 0.000 0.245 66 I C 2.667 178.667 176.117 -0.195 0.000 1.097 66 I CA 1.456 62.581 61.300 -0.292 0.000 1.363 66 I CB -0.403 37.525 38.000 -0.120 0.000 1.051 66 I HN 0.342 nan 8.210 nan 0.000 0.413 67 E N 0.663 120.761 120.200 -0.171 0.000 2.118 67 E HA -0.220 4.130 4.350 -0.000 0.000 0.195 67 E C 2.341 178.881 176.600 -0.100 0.000 0.992 67 E CA 1.164 57.496 56.400 -0.112 0.000 0.804 67 E CB -0.147 29.495 29.700 -0.096 0.000 0.741 67 E HN 0.506 nan 8.360 nan 0.000 0.458 68 L N 0.102 121.230 121.223 -0.158 0.000 2.046 68 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 68 L C 2.410 179.318 176.870 0.063 0.000 1.077 68 L CA 0.908 55.697 54.840 -0.085 0.000 0.747 68 L CB -0.443 41.532 42.059 -0.140 0.000 0.896 68 L HN 0.105 nan 8.230 nan 0.000 0.432 69 F N 0.507 120.419 119.950 -0.062 0.000 2.102 69 F HA -0.071 4.456 4.527 -0.000 0.000 0.298 69 F C 2.590 178.340 175.800 -0.084 0.000 1.105 69 F CA 0.892 58.846 58.000 -0.076 0.000 1.239 69 F CB -1.788 37.157 39.000 -0.090 0.000 0.991 69 F HN 0.019 nan 8.300 nan 0.000 0.474 70 G N -0.433 108.432 108.800 0.108 0.000 2.476 70 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.218 70 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.218 70 G C 1.580 176.468 174.900 -0.021 0.000 1.164 70 G CA 0.880 45.984 45.100 0.006 0.000 0.768 70 G HN 0.382 nan 8.290 nan 0.000 0.560 71 Q N 0.112 119.902 119.800 -0.016 0.000 2.079 71 Q HA 0.050 4.390 4.340 -0.000 0.000 0.200 71 Q C 2.977 178.971 176.000 -0.011 0.000 0.974 71 Q CA 1.114 56.902 55.803 -0.025 0.000 0.840 71 Q CB -0.253 28.471 28.738 -0.022 0.000 0.898 71 Q HN 0.492 nan 8.270 nan 0.000 0.430 72 A N 1.424 124.253 122.820 0.015 0.000 2.067 72 A HA -0.096 4.224 4.320 -0.000 0.000 0.219 72 A C 1.901 179.472 177.584 -0.021 0.000 1.158 72 A CA 0.952 52.994 52.037 0.008 0.000 0.661 72 A CB -0.575 18.449 19.000 0.040 0.000 0.801 72 A HN 0.549 nan 8.150 nan 0.000 0.452 73 I N -3.752 116.799 120.570 -0.031 0.000 3.976 73 I HA 0.388 4.558 4.170 -0.000 0.000 0.337 73 I C -0.062 176.023 176.117 -0.054 0.000 1.359 73 I CA -0.511 60.754 61.300 -0.058 0.000 1.098 73 I CB 0.007 37.955 38.000 -0.086 0.000 1.027 73 I HN -0.042 nan 8.210 nan 0.000 0.394 74 I N 3.273 123.816 120.570 -0.046 0.000 2.710 74 I HA 0.152 4.322 4.170 -0.000 0.000 0.286 74 I C 1.525 177.619 176.117 -0.038 0.000 1.181 74 I CA 1.512 62.785 61.300 -0.045 0.000 1.430 74 I CB 0.652 38.626 38.000 -0.044 0.000 1.367 74 I HN 0.577 nan 8.210 nan 0.000 0.577 75 G N 5.209 113.988 108.800 -0.035 0.000 2.195 75 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.246 75 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.246 75 G C 0.113 174.997 174.900 -0.028 0.000 0.984 75 G CA -0.409 44.674 45.100 -0.027 0.000 0.633 75 G HN 0.447 nan 8.290 nan 0.000 0.525 76 L N 0.494 121.694 121.223 -0.038 0.000 2.399 76 L HA 0.467 4.807 4.340 -0.000 0.000 0.265 76 L C 0.517 177.365 176.870 -0.035 0.000 1.089 76 L CA -1.083 53.734 54.840 -0.040 0.000 0.802 76 L CB 0.908 42.932 42.059 -0.059 0.000 1.180 76 L HN 0.134 nan 8.230 nan 0.000 0.454 77 N N 1.728 120.417 118.700 -0.018 0.000 2.444 77 N HA 0.171 4.911 4.740 -0.000 0.000 0.271 77 N C -1.990 173.503 175.510 -0.028 0.000 1.069 77 N CA -1.772 51.286 53.050 0.012 0.000 0.965 77 N CB 1.831 40.357 38.487 0.065 0.000 1.092 77 N HN 0.227 nan 8.380 nan 0.000 0.476 78 P HA -0.068 nan 4.420 nan 0.000 0.218 78 P C 0.788 177.915 177.300 -0.289 0.000 1.146 78 P CA 1.131 64.096 63.100 -0.226 0.000 0.813 78 P CB 0.041 31.558 31.700 -0.306 0.000 0.778 79 F N -1.271 118.607 119.950 -0.121 0.000 2.407 79 F HA -0.037 4.490 4.527 -0.000 0.000 0.299 79 F C 1.422 177.153 175.800 -0.115 0.000 1.097 79 F CA 0.793 58.721 58.000 -0.120 0.000 1.422 79 F CB -0.830 38.126 39.000 -0.074 0.000 1.067 79 F HN -0.114 nan 8.300 nan 0.000 0.539 80 N N 1.326 120.057 118.700 0.051 0.000 3.254 80 N HA -0.036 4.704 4.740 -0.000 0.000 0.308 80 N C 1.343 176.805 175.510 -0.080 0.000 1.281 80 N CA 0.112 53.161 53.050 -0.002 0.000 1.212 80 N CB -0.475 38.006 38.487 -0.010 0.000 1.478 80 N HN 0.171 nan 8.380 nan 0.000 0.548 81 I N 0.552 121.054 120.570 -0.113 0.000 2.454 81 I HA -0.144 4.026 4.170 -0.000 0.000 0.254 81 I C 1.812 177.800 176.117 -0.216 0.000 1.156 81 I CA 1.254 62.437 61.300 -0.194 0.000 1.433 81 I CB 0.146 37.999 38.000 -0.245 0.000 1.082 81 I HN 0.269 nan 8.210 nan 0.000 0.432 82 E N 0.576 120.694 120.200 -0.138 0.000 2.031 82 E HA -0.285 4.065 4.350 -0.000 0.000 0.193 82 E C 2.153 178.703 176.600 -0.085 0.000 0.994 82 E CA 1.322 57.658 56.400 -0.106 0.000 0.800 82 E CB -0.333 29.367 29.700 0.001 0.000 0.752 82 E HN 0.527 nan 8.360 nan 0.000 0.447 83 K N 0.743 121.100 120.400 -0.073 0.000 2.103 83 K HA -0.054 4.266 4.320 -0.000 0.000 0.204 83 K C 2.293 178.822 176.600 -0.118 0.000 1.052 83 K CA 0.529 56.772 56.287 -0.072 0.000 0.945 83 K CB -0.065 32.401 32.500 -0.057 0.000 0.722 83 K HN 0.018 nan 8.250 nan 0.000 0.443 84 I N 0.711 121.184 120.570 -0.161 0.000 2.163 84 I HA -0.330 3.840 4.170 -0.000 0.000 0.243 84 I C 2.344 178.254 176.117 -0.346 0.000 1.085 84 I CA 1.316 62.466 61.300 -0.250 0.000 1.347 84 I CB -0.435 37.395 38.000 -0.282 0.000 1.044 84 I HN 0.343 nan 8.210 nan 0.000 0.408 85 H N 0.084 118.993 119.070 -0.268 0.000 2.423 85 H HA -0.155 4.401 4.556 -0.000 0.000 0.297 85 H C 2.114 177.330 175.328 -0.185 0.000 1.075 85 H CA 1.442 57.342 56.048 -0.248 0.000 1.342 85 H CB 0.013 29.621 29.762 -0.256 0.000 1.395 85 H HN 0.461 nan 8.280 nan 0.000 0.530 86 E N 0.810 120.980 120.200 -0.049 0.000 2.077 86 E HA -0.117 4.233 4.350 -0.000 0.000 0.193 86 E C 2.243 178.795 176.600 -0.080 0.000 0.989 86 E CA 0.993 57.369 56.400 -0.040 0.000 0.800 86 E CB 0.221 29.903 29.700 -0.030 0.000 0.746 86 E HN 0.103 nan 8.360 nan 0.000 0.452 87 V N 1.052 120.887 119.914 -0.131 0.000 2.358 87 V HA -0.267 3.853 4.120 -0.000 0.000 0.246 87 V C 2.426 178.392 176.094 -0.213 0.000 1.047 87 V CA 1.872 64.088 62.300 -0.141 0.000 1.035 87 V CB -0.374 31.360 31.823 -0.147 0.000 0.658 87 V HN 0.381 nan 8.190 nan 0.000 0.452 88 M N -0.550 118.797 119.600 -0.421 0.000 2.200 88 M HA -0.134 4.346 4.480 -0.000 0.000 0.265 88 M C 1.838 177.955 176.300 -0.305 0.000 1.066 88 M CA 1.510 56.349 55.300 -0.769 0.000 1.127 88 M CB -0.561 31.240 32.600 -1.332 0.000 1.379 88 M HN 0.287 nan 8.290 nan 0.000 0.420 89 D N 0.416 120.724 120.400 -0.154 0.000 2.178 89 D HA -0.107 4.533 4.640 -0.000 0.000 0.202 89 D C 2.005 178.320 176.300 0.024 0.000 0.974 89 D CA 0.930 54.922 54.000 -0.013 0.000 0.841 89 D CB -0.165 40.649 40.800 0.023 0.000 0.953 89 D HN 0.078 nan 8.370 nan 0.000 0.478 90 K N 0.610 121.012 120.400 0.003 0.000 2.103 90 K HA 0.034 4.354 4.320 -0.000 0.000 0.204 90 K C 2.147 178.782 176.600 0.057 0.000 1.052 90 K CA 0.271 56.574 56.287 0.026 0.000 0.945 90 K CB -0.214 32.291 32.500 0.009 0.000 0.722 90 K HN 0.229 nan 8.250 nan 0.000 0.443 91 I N -0.145 120.474 120.570 0.082 0.000 2.233 91 I HA -0.156 4.014 4.170 -0.000 0.000 0.243 91 I C 1.081 177.309 176.117 0.184 0.000 1.093 91 I CA 0.604 61.999 61.300 0.158 0.000 1.380 91 I CB 0.023 38.203 38.000 0.300 0.000 1.067 91 I HN -0.050 nan 8.210 nan 0.000 0.413 92 S N -0.502 115.339 115.700 0.234 0.000 2.532 92 S HA 0.602 5.071 4.470 -0.000 0.000 0.299 92 S C 0.451 175.160 174.600 0.181 0.000 1.105 92 S CA -0.400 57.927 58.200 0.211 0.000 1.018 92 S CB 1.834 65.199 63.200 0.276 0.000 1.021 92 S HN 0.207 nan 8.310 nan 0.000 0.483 93 A N 3.652 126.575 122.820 0.171 0.000 2.119 93 A HA 0.377 4.697 4.320 -0.000 0.000 0.216 93 A C 0.214 177.981 177.584 0.304 0.000 1.152 93 A CA 0.544 52.693 52.037 0.188 0.000 0.708 93 A CB -0.232 18.857 19.000 0.148 0.000 0.805 93 A HN 0.972 nan 8.150 nan 0.000 0.460 94 F N -1.769 118.247 119.950 0.109 0.000 2.881 94 F HA 0.495 5.022 4.527 -0.000 0.000 0.348 94 F C -0.607 175.266 175.800 0.121 0.000 1.240 94 F CA -0.233 57.839 58.000 0.119 0.000 1.130 94 F CB 0.953 40.017 39.000 0.107 0.000 1.417 94 F HN 0.135 nan 8.300 nan 0.000 0.585 95 A N 7.314 129.884 122.820 -0.417 0.000 3.134 95 A HA 0.364 4.684 4.320 -0.000 0.000 0.237 95 A C -2.505 174.927 177.584 -0.253 0.000 1.233 95 A CA -0.502 51.346 52.037 -0.314 0.000 1.112 95 A CB -0.176 18.796 19.000 -0.047 0.000 1.365 95 A HN 0.372 nan 8.150 nan 0.000 0.796 96 P HA -0.210 nan 4.420 nan 0.000 0.218 96 P C 1.604 178.832 177.300 -0.120 0.000 1.148 96 P CA 1.976 64.940 63.100 -0.226 0.000 0.822 96 P CB 0.229 31.756 31.700 -0.288 0.000 0.784 97 A N 0.743 123.474 122.820 -0.147 0.000 1.877 97 A HA -0.052 4.268 4.320 -0.000 0.000 0.216 97 A C 2.559 180.127 177.584 -0.028 0.000 1.186 97 A CA 2.295 54.281 52.037 -0.084 0.000 0.620 97 A CB -1.558 17.385 19.000 -0.096 0.000 0.822 97 A HN 0.240 nan 8.150 nan 0.000 0.443 98 A N -0.162 122.648 122.820 -0.016 0.000 1.873 98 A HA -0.148 4.171 4.320 -0.000 0.000 0.215 98 A C 2.115 179.836 177.584 0.228 0.000 1.186 98 A CA 1.794 53.858 52.037 0.046 0.000 0.616 98 A CB -0.444 18.506 19.000 -0.084 0.000 0.823 98 A HN 0.544 nan 8.150 nan 0.000 0.442 99 K N -0.227 120.329 120.400 0.259 0.000 2.057 99 K HA -0.038 4.282 4.320 -0.000 0.000 0.207 99 K C 2.281 178.919 176.600 0.064 0.000 1.049 99 K CA 1.085 57.450 56.287 0.130 0.000 0.931 99 K CB -0.329 32.205 32.500 0.057 0.000 0.714 99 K HN 0.431 nan 8.250 nan 0.000 0.440 100 A N 1.661 124.525 122.820 0.073 0.000 1.933 100 A HA -0.120 4.200 4.320 -0.000 0.000 0.218 100 A C 2.393 180.014 177.584 0.062 0.000 1.175 100 A CA 1.796 53.877 52.037 0.073 0.000 0.628 100 A CB -0.667 18.352 19.000 0.032 0.000 0.814 100 A HN 0.331 nan 8.150 nan 0.000 0.444 101 A N 0.059 122.910 122.820 0.051 0.000 1.877 101 A HA -0.084 4.236 4.320 -0.000 0.000 0.216 101 A C 2.034 179.643 177.584 0.042 0.000 1.186 101 A CA 1.687 53.751 52.037 0.045 0.000 0.620 101 A CB -0.479 18.542 19.000 0.036 0.000 0.822 101 A HN 0.404 nan 8.150 nan 0.000 0.443 102 I N 0.513 121.108 120.570 0.041 0.000 2.163 102 I HA -0.196 3.974 4.170 -0.000 0.000 0.240 102 I C 2.356 178.451 176.117 -0.037 0.000 1.081 102 I CA 1.843 63.138 61.300 -0.010 0.000 1.353 102 I CB -1.397 36.576 38.000 -0.044 0.000 1.054 102 I HN 0.479 nan 8.210 nan 0.000 0.407 103 D N 1.383 121.770 120.400 -0.021 0.000 2.106 103 D HA -0.224 4.416 4.640 -0.000 0.000 0.191 103 D C 2.276 178.698 176.300 0.204 0.000 0.997 103 D CA 1.647 55.705 54.000 0.098 0.000 0.834 103 D CB -0.067 40.894 40.800 0.269 0.000 0.956 103 D HN 0.348 nan 8.370 nan 0.000 0.448 104 I N 1.050 121.716 120.570 0.159 0.000 2.226 104 I HA -0.247 3.923 4.170 -0.000 0.000 0.245 104 I C 2.724 178.908 176.117 0.111 0.000 1.100 104 I CA 1.169 62.560 61.300 0.151 0.000 1.374 104 I CB -0.295 37.755 38.000 0.085 0.000 1.057 104 I HN 0.020 nan 8.210 nan 0.000 0.413 105 A N -0.400 122.453 122.820 0.054 0.000 2.015 105 A HA -0.189 4.131 4.320 -0.000 0.000 0.219 105 A C 2.406 179.965 177.584 -0.042 0.000 1.163 105 A CA 1.454 53.498 52.037 0.012 0.000 0.646 105 A CB -1.033 17.954 19.000 -0.022 0.000 0.806 105 A HN 0.536 nan 8.150 nan 0.000 0.448 106 C N -2.273 116.982 119.300 -0.074 0.000 2.446 106 C HA -0.053 4.406 4.460 -0.000 0.000 0.277 106 C C 2.432 177.264 174.990 -0.263 0.000 1.275 106 C CA 0.833 59.730 59.018 -0.203 0.000 1.727 106 C CB -1.585 25.993 27.740 -0.270 0.000 2.010 106 C HN 0.723 nan 8.230 nan 0.000 0.486 107 Y N 0.908 121.139 120.300 -0.115 0.000 2.242 107 Y HA -0.179 4.371 4.550 -0.000 0.000 0.291 107 Y C 2.338 178.155 175.900 -0.138 0.000 1.137 107 Y CA 1.906 59.935 58.100 -0.118 0.000 1.181 107 Y CB -0.354 38.075 38.460 -0.051 0.000 0.989 107 Y HN 0.319 nan 8.280 nan 0.000 0.527 108 D N 0.268 120.692 120.400 0.039 0.000 2.097 108 D HA -0.180 4.460 4.640 -0.000 0.000 0.195 108 D C 2.052 178.317 176.300 -0.058 0.000 0.989 108 D CA 1.340 55.335 54.000 -0.008 0.000 0.827 108 D CB -0.295 40.528 40.800 0.037 0.000 0.966 108 D HN 0.289 nan 8.370 nan 0.000 0.456 109 L N -0.330 120.826 121.223 -0.111 0.000 2.046 109 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 109 L C 2.800 179.513 176.870 -0.262 0.000 1.077 109 L CA 0.915 55.657 54.840 -0.164 0.000 0.747 109 L CB -0.348 41.592 42.059 -0.198 0.000 0.896 109 L HN 0.146 nan 8.230 nan 0.000 0.432 110 M N -0.789 118.549 119.600 -0.438 0.000 2.108 110 M HA -0.161 4.319 4.480 -0.000 0.000 0.261 110 M C 2.308 178.529 176.300 -0.131 0.000 1.066 110 M CA 1.980 56.877 55.300 -0.672 0.000 1.107 110 M CB -0.921 31.264 32.600 -0.691 0.000 1.356 110 M HN 0.372 nan 8.290 nan 0.000 0.406 111 G N -0.319 108.441 108.800 -0.067 0.000 2.418 111 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.217 111 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.217 111 G C 1.396 176.298 174.900 0.003 0.000 1.158 111 G CA 0.493 45.589 45.100 -0.008 0.000 0.771 111 G HN 0.491 nan 8.290 nan 0.000 0.545 112 Q N -0.237 119.553 119.800 -0.016 0.000 2.124 112 Q HA -0.077 4.262 4.340 -0.000 0.000 0.202 112 Q C 2.481 178.500 176.000 0.031 0.000 0.977 112 Q CA 1.398 57.203 55.803 0.003 0.000 0.850 112 Q CB -0.098 28.637 28.738 -0.005 0.000 0.901 112 Q HN 0.349 nan 8.270 nan 0.000 0.429 113 K N 1.088 121.520 120.400 0.053 0.000 2.057 113 K HA -0.057 4.262 4.320 -0.000 0.000 0.206 113 K C 1.708 178.398 176.600 0.149 0.000 1.050 113 K CA 1.426 57.790 56.287 0.129 0.000 0.935 113 K CB -0.353 32.301 32.500 0.257 0.000 0.715 113 K HN 0.146 nan 8.250 nan 0.000 0.439 114 A N 0.228 123.161 122.820 0.188 0.000 2.167 114 A HA -0.021 4.299 4.320 -0.000 0.000 0.214 114 A C -0.024 177.598 177.584 0.063 0.000 1.151 114 A CA 0.900 53.017 52.037 0.133 0.000 0.735 114 A CB -0.341 18.759 19.000 0.166 0.000 0.802 114 A HN 0.511 nan 8.150 nan 0.000 0.467 115 Q N -1.620 118.210 119.800 0.050 0.000 2.464 115 Q HA -0.153 4.187 4.340 -0.000 0.000 0.304 115 Q C -1.231 174.774 176.000 0.008 0.000 1.401 115 Q CA 0.682 56.499 55.803 0.025 0.000 0.806 115 Q CB -1.928 26.823 28.738 0.022 0.000 1.134 115 Q HN 0.648 nan 8.270 nan 0.000 0.411 116 L N -1.013 120.208 121.223 -0.003 0.000 2.434 116 L HA 0.612 4.952 4.340 -0.000 0.000 0.260 116 L C -2.429 174.395 176.870 -0.077 0.000 0.983 116 L CA -2.420 52.393 54.840 -0.045 0.000 0.820 116 L CB 2.084 44.116 42.059 -0.044 0.000 1.361 116 L HN -0.177 nan 8.230 nan 0.000 0.410 117 P HA 0.033 nan 4.420 nan 0.000 0.268 117 P C 0.473 177.675 177.300 -0.165 0.000 1.205 117 P CA -0.391 62.644 63.100 -0.107 0.000 0.771 117 P CB 0.753 32.346 31.700 -0.179 0.000 0.858 118 L N 4.858 126.021 121.223 -0.100 0.000 2.043 118 L HA -0.234 4.106 4.340 -0.000 0.000 0.212 118 L C 2.082 179.025 176.870 0.122 0.000 1.075 118 L CA 2.007 56.809 54.840 -0.064 0.000 0.752 118 L CB -1.790 40.083 42.059 -0.310 0.000 0.891 118 L HN 0.486 nan 8.230 nan 0.000 0.432 119 Y N -1.532 119.055 120.300 0.480 0.000 2.298 119 Y HA -0.202 4.348 4.550 -0.000 0.000 0.287 119 Y C 2.122 178.102 175.900 0.135 0.000 1.164 119 Y CA 1.319 59.559 58.100 0.232 0.000 1.229 119 Y CB -1.236 37.281 38.460 0.095 0.000 0.977 119 Y HN 0.283 nan 8.280 nan 0.000 0.538 120 Q N 0.742 120.323 119.800 -0.366 0.000 2.230 120 Q HA 0.026 4.366 4.340 -0.000 0.000 0.202 120 Q C 2.174 178.170 176.000 -0.007 0.000 0.963 120 Q CA 1.121 56.819 55.803 -0.174 0.000 0.866 120 Q CB -0.102 28.461 28.738 -0.293 0.000 0.931 120 Q HN 0.637 nan 8.270 nan 0.000 0.452 121 L N -0.249 120.986 121.223 0.019 0.000 2.446 121 L HA 0.030 4.370 4.340 -0.000 0.000 0.219 121 L C 1.713 178.649 176.870 0.110 0.000 1.116 121 L CA 0.277 55.169 54.840 0.088 0.000 0.844 121 L CB 0.017 42.157 42.059 0.135 0.000 0.970 121 L HN 0.101 nan 8.230 nan 0.000 0.457 122 L N -1.029 120.253 121.223 0.098 0.000 2.607 122 L HA 0.294 4.634 4.340 -0.000 0.000 0.228 122 L C 1.340 178.262 176.870 0.086 0.000 1.123 122 L CA 0.620 55.507 54.840 0.078 0.000 0.890 122 L CB 0.199 42.286 42.059 0.046 0.000 1.103 122 L HN 0.383 nan 8.230 nan 0.000 0.468 123 G N -1.462 107.405 108.800 0.111 0.000 3.110 123 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.205 123 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.205 123 G C 0.946 175.947 174.900 0.168 0.000 1.019 123 G CA -0.138 45.032 45.100 0.116 0.000 0.826 123 G HN 0.250 nan 8.290 nan 0.000 0.481 124 G N -0.278 108.652 108.800 0.217 0.000 2.212 124 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.267 124 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.267 124 G C 0.948 175.997 174.900 0.247 0.000 1.002 124 G CA 1.402 46.664 45.100 0.269 0.000 0.729 124 G HN 1.322 nan 8.290 nan 0.000 0.517 125 Y N 0.587 120.938 120.300 0.085 0.000 2.224 125 Y HA 0.183 4.733 4.550 -0.000 0.000 0.289 125 Y C 1.382 177.284 175.900 0.003 0.000 1.146 125 Y CA 1.981 60.103 58.100 0.037 0.000 1.182 125 Y CB 0.370 38.842 38.460 0.020 0.000 0.983 125 Y HN 0.362 nan 8.280 nan 0.000 0.524 126 D N -2.196 118.210 120.400 0.011 0.000 2.626 126 D HA 0.137 4.777 4.640 -0.000 0.000 0.278 126 D C -0.958 175.120 176.300 -0.370 0.000 1.211 126 D CA -0.335 53.564 54.000 -0.168 0.000 0.903 126 D CB 0.954 41.679 40.800 -0.126 0.000 1.408 126 D HN 0.170 nan 8.370 nan 0.000 0.454 127 N N 0.118 118.517 118.700 -0.502 0.000 2.291 127 N HA 0.103 4.843 4.740 -0.000 0.000 0.244 127 N C -0.635 174.547 175.510 -0.546 0.000 1.216 127 N CA -0.240 52.247 53.050 -0.938 0.000 0.879 127 N CB 0.420 38.450 38.487 -0.761 0.000 1.167 127 N HN 0.527 nan 8.380 nan 0.000 0.515 128 Q N -1.987 117.603 119.800 -0.349 0.000 2.633 128 Q HA 0.663 5.003 4.340 -0.000 0.000 0.289 128 Q C -2.043 173.871 176.000 -0.144 0.000 0.940 128 Q CA -1.103 54.568 55.803 -0.219 0.000 0.785 128 Q CB 1.830 30.472 28.738 -0.161 0.000 1.467 128 Q HN -0.092 nan 8.270 nan 0.000 0.401 129 V N 1.048 120.906 119.914 -0.093 0.000 3.087 129 V HA 0.686 4.806 4.120 -0.000 0.000 0.306 129 V C -1.807 174.277 176.094 -0.016 0.000 1.187 129 V CA -0.848 61.425 62.300 -0.045 0.000 0.999 129 V CB 2.304 34.107 31.823 -0.033 0.000 1.049 129 V HN 0.838 nan 8.190 nan 0.000 0.431 130 I N 4.103 124.677 120.570 0.007 0.000 2.389 130 I HA 0.460 4.630 4.170 -0.000 0.000 0.288 130 I C -0.096 176.066 176.117 0.075 0.000 0.999 130 I CA -0.294 61.021 61.300 0.026 0.000 1.129 130 I CB 1.938 39.944 38.000 0.010 0.000 1.288 130 I HN 0.713 nan 8.210 nan 0.000 0.444 131 T N 3.546 118.184 114.554 0.140 0.000 2.918 131 T HA 0.382 4.732 4.350 -0.000 0.000 0.286 131 T C -0.424 174.473 174.700 0.328 0.000 1.026 131 T CA -0.660 61.563 62.100 0.204 0.000 1.031 131 T CB 1.293 70.295 68.868 0.222 0.000 1.046 131 T HN 0.689 nan 8.240 nan 0.000 0.479 132 D N 2.091 122.640 120.400 0.249 0.000 2.440 132 D HA 0.472 5.112 4.640 -0.000 0.000 0.269 132 D C -0.299 176.114 176.300 0.188 0.000 1.249 132 D CA -0.512 53.633 54.000 0.242 0.000 1.055 132 D CB 0.467 41.338 40.800 0.119 0.000 1.104 132 D HN 0.576 nan 8.370 nan 0.000 0.561 133 I N -1.578 118.955 120.570 -0.062 0.000 2.656 133 I HA 0.316 4.485 4.170 -0.000 0.000 0.292 133 I C -1.004 175.037 176.117 -0.126 0.000 1.144 133 I CA -0.413 60.749 61.300 -0.231 0.000 1.038 133 I CB 2.060 39.511 38.000 -0.916 0.000 1.244 133 I HN 0.370 nan 8.210 nan 0.000 0.420 134 T N 7.101 121.617 114.554 -0.062 0.000 2.918 134 T HA 0.557 4.907 4.350 -0.000 0.000 0.283 134 T C -0.454 174.281 174.700 0.060 0.000 1.001 134 T CA -0.468 61.645 62.100 0.022 0.000 1.041 134 T CB 1.053 69.975 68.868 0.090 0.000 1.028 134 T HN 0.334 nan 8.240 nan 0.000 0.511 135 L N 1.959 123.248 121.223 0.109 0.000 2.342 135 L HA 0.515 4.855 4.340 -0.000 0.000 0.276 135 L C 0.959 177.919 176.870 0.151 0.000 0.997 135 L CA -1.048 53.857 54.840 0.108 0.000 0.838 135 L CB 1.350 43.429 42.059 0.033 0.000 1.224 135 L HN 0.775 nan 8.230 nan 0.000 0.416 136 G N 3.238 112.174 108.800 0.227 0.000 2.594 136 G HA2 0.382 4.342 3.960 -0.000 0.000 0.243 136 G HA3 0.382 4.342 3.960 -0.000 0.000 0.243 136 G C 0.178 175.018 174.900 -0.100 0.000 1.229 136 G CA -0.584 44.481 45.100 -0.057 0.000 0.843 136 G HN 0.501 nan 8.290 nan 0.000 0.578 137 I N 1.192 121.649 120.570 -0.188 0.000 2.880 137 I HA 0.031 4.201 4.170 -0.000 0.000 0.296 137 I C 0.573 176.639 176.117 -0.084 0.000 1.220 137 I CA 0.921 62.149 61.300 -0.121 0.000 1.435 137 I CB 0.384 38.296 38.000 -0.146 0.000 1.339 137 I HN 0.504 nan 8.210 nan 0.000 0.583 138 D N 3.447 123.817 120.400 -0.050 0.000 3.485 138 D HA 0.163 4.802 4.640 -0.000 0.000 0.358 138 D C -1.204 175.081 176.300 -0.025 0.000 1.487 138 D CA -0.450 53.530 54.000 -0.033 0.000 0.922 138 D CB 1.009 41.797 40.800 -0.020 0.000 1.479 138 D HN 0.259 nan 8.370 nan 0.000 0.567 139 E N 0.831 121.020 120.200 -0.018 0.000 2.301 139 E HA 0.295 4.645 4.350 -0.000 0.000 0.275 139 E C -1.702 174.888 176.600 -0.016 0.000 1.030 139 E CA -1.566 54.825 56.400 -0.015 0.000 0.852 139 E CB 1.110 30.803 29.700 -0.012 0.000 1.060 139 E HN 0.127 nan 8.360 nan 0.000 0.401 140 P HA -0.219 nan 4.420 nan 0.000 0.217 140 P C 0.522 177.811 177.300 -0.019 0.000 1.158 140 P CA 1.628 64.714 63.100 -0.024 0.000 0.887 140 P CB 0.257 31.941 31.700 -0.027 0.000 0.792 141 N N -1.046 117.645 118.700 -0.014 0.000 2.104 141 N HA -0.123 4.617 4.740 -0.000 0.000 0.190 141 N C 1.538 177.043 175.510 -0.008 0.000 1.024 141 N CA 1.206 54.250 53.050 -0.010 0.000 0.853 141 N CB -1.474 37.009 38.487 -0.006 0.000 1.008 141 N HN 0.042 nan 8.380 nan 0.000 0.424 142 V N 0.835 120.744 119.914 -0.008 0.000 2.270 142 V HA -0.174 3.946 4.120 -0.000 0.000 0.245 142 V C 2.197 178.288 176.094 -0.006 0.000 1.043 142 V CA 1.554 63.850 62.300 -0.005 0.000 1.014 142 V CB -0.609 31.211 31.823 -0.004 0.000 0.645 142 V HN 0.260 nan 8.190 nan 0.000 0.447 143 M N 0.218 119.812 119.600 -0.009 0.000 2.149 143 M HA -0.150 4.330 4.480 -0.000 0.000 0.261 143 M C 2.365 178.657 176.300 -0.013 0.000 1.064 143 M CA 2.114 57.408 55.300 -0.010 0.000 1.102 143 M CB -0.589 32.002 32.600 -0.014 0.000 1.369 143 M HN 0.408 nan 8.290 nan 0.000 0.408 144 A N -0.372 122.438 122.820 -0.016 0.000 1.902 144 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 144 A C 2.131 179.708 177.584 -0.011 0.000 1.181 144 A CA 1.313 53.339 52.037 -0.018 0.000 0.623 144 A CB -0.554 18.435 19.000 -0.018 0.000 0.818 144 A HN 0.434 nan 8.150 nan 0.000 0.443 145 Q N -0.137 119.659 119.800 -0.007 0.000 2.050 145 Q HA -0.152 4.188 4.340 -0.000 0.000 0.202 145 Q C 1.978 177.975 176.000 -0.004 0.000 0.980 145 Q CA 1.342 57.143 55.803 -0.004 0.000 0.840 145 Q CB -0.311 28.426 28.738 -0.001 0.000 0.898 145 Q HN 0.503 nan 8.270 nan 0.000 0.424 146 K N 0.507 120.903 120.400 -0.006 0.000 2.103 146 K HA -0.090 4.230 4.320 -0.000 0.000 0.207 146 K C 2.006 178.596 176.600 -0.016 0.000 1.048 146 K CA 1.096 57.377 56.287 -0.009 0.000 0.930 146 K CB -0.534 31.962 32.500 -0.007 0.000 0.716 146 K HN 0.180 nan 8.250 nan 0.000 0.444 147 A N 1.271 124.082 122.820 -0.015 0.000 1.859 147 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 147 A C 2.509 180.092 177.584 -0.002 0.000 1.198 147 A CA 2.265 54.293 52.037 -0.015 0.000 0.629 147 A CB -0.969 18.021 19.000 -0.017 0.000 0.830 147 A HN 0.068 nan 8.150 nan 0.000 0.446 148 V N 0.182 120.096 119.914 0.000 0.000 2.380 148 V HA -0.334 3.786 4.120 -0.000 0.000 0.251 148 V C 2.374 178.477 176.094 0.015 0.000 1.063 148 V CA 2.439 64.744 62.300 0.009 0.000 1.055 148 V CB -1.073 30.754 31.823 0.006 0.000 0.657 148 V HN 0.638 nan 8.190 nan 0.000 0.455 149 E N 0.117 120.322 120.200 0.008 0.000 2.012 149 E HA -0.270 4.080 4.350 -0.000 0.000 0.197 149 E C 2.310 178.927 176.600 0.029 0.000 1.007 149 E CA 1.562 57.969 56.400 0.011 0.000 0.816 149 E CB -0.208 29.491 29.700 -0.002 0.000 0.762 149 E HN 0.425 nan 8.360 nan 0.000 0.451 150 K N 0.382 120.791 120.400 0.015 0.000 2.103 150 K HA -0.113 4.207 4.320 -0.000 0.000 0.207 150 K C 1.994 178.712 176.600 0.197 0.000 1.048 150 K CA 0.628 56.951 56.287 0.060 0.000 0.930 150 K CB -0.517 31.897 32.500 -0.143 0.000 0.716 150 K HN -0.010 nan 8.250 nan 0.000 0.444 151 V N 1.182 121.161 119.914 0.109 0.000 2.343 151 V HA -0.263 3.857 4.120 -0.000 0.000 0.247 151 V C 1.938 178.078 176.094 0.077 0.000 1.051 151 V CA 1.687 64.049 62.300 0.104 0.000 1.036 151 V CB -0.333 31.524 31.823 0.056 0.000 0.654 151 V HN 0.312 nan 8.190 nan 0.000 0.451 152 K N -0.353 120.080 120.400 0.055 0.000 2.283 152 K HA -0.031 4.289 4.320 -0.000 0.000 0.202 152 K C 1.902 178.517 176.600 0.025 0.000 1.048 152 K CA 0.958 57.263 56.287 0.030 0.000 0.948 152 K CB -0.174 32.338 32.500 0.020 0.000 0.742 152 K HN 0.407 nan 8.250 nan 0.000 0.458 153 L N -0.663 120.599 121.223 0.066 0.000 2.478 153 L HA -0.015 4.325 4.340 -0.000 0.000 0.223 153 L C 1.289 178.112 176.870 -0.079 0.000 1.140 153 L CA 0.781 55.645 54.840 0.039 0.000 0.842 153 L CB -0.004 42.161 42.059 0.177 0.000 0.953 153 L HN 0.469 nan 8.230 nan 0.000 0.452 154 G N -1.093 107.678 108.800 -0.050 0.000 2.192 154 G HA2 -0.234 3.725 3.960 -0.000 0.000 0.193 154 G HA3 -0.234 3.725 3.960 -0.000 0.000 0.193 154 G C 0.043 174.827 174.900 -0.193 0.000 0.999 154 G CA -0.736 44.276 45.100 -0.148 0.000 0.659 154 G HN 0.093 nan 8.290 nan 0.000 0.503 155 F N 1.927 121.851 119.950 -0.044 0.000 2.506 155 F HA 0.412 4.939 4.527 -0.000 0.000 0.371 155 F C 1.098 176.893 175.800 -0.010 0.000 1.078 155 F CA -0.023 57.961 58.000 -0.027 0.000 1.195 155 F CB 1.024 40.006 39.000 -0.030 0.000 1.099 155 F HN -0.077 nan 8.300 nan 0.000 0.548 156 D N 1.131 121.617 120.400 0.144 0.000 2.360 156 D HA 0.064 4.704 4.640 -0.000 0.000 0.210 156 D C 0.140 176.505 176.300 0.108 0.000 1.047 156 D CA 0.640 54.698 54.000 0.096 0.000 0.854 156 D CB 0.422 41.252 40.800 0.051 0.000 0.936 156 D HN 0.368 nan 8.370 nan 0.000 0.514 157 T N 0.610 115.256 114.554 0.154 0.000 2.916 157 T HA 0.583 4.933 4.350 -0.000 0.000 0.298 157 T C -0.361 174.403 174.700 0.108 0.000 1.031 157 T CA -0.595 61.576 62.100 0.117 0.000 0.993 157 T CB 2.088 71.023 68.868 0.112 0.000 1.045 157 T HN -0.160 nan 8.240 nan 0.000 0.454 158 L N 2.257 123.515 121.223 0.059 0.000 2.386 158 L HA 0.600 4.940 4.340 -0.000 0.000 0.271 158 L C -0.218 176.666 176.870 0.024 0.000 0.993 158 L CA -1.031 53.822 54.840 0.021 0.000 0.819 158 L CB 2.404 44.464 42.059 0.002 0.000 1.294 158 L HN 0.432 nan 8.230 nan 0.000 0.414 159 K N 3.618 124.030 120.400 0.019 0.000 2.234 159 K HA 0.613 4.933 4.320 -0.000 0.000 0.277 159 K C -1.106 175.513 176.600 0.033 0.000 1.038 159 K CA -0.383 55.923 56.287 0.033 0.000 0.888 159 K CB 0.984 33.509 32.500 0.042 0.000 1.091 159 K HN 0.520 nan 8.250 nan 0.000 0.467 160 I N 5.113 125.699 120.570 0.027 0.000 2.355 160 I HA 0.242 4.412 4.170 -0.000 0.000 0.288 160 I C -0.093 176.028 176.117 0.006 0.000 0.999 160 I CA -0.999 60.312 61.300 0.019 0.000 1.163 160 I CB 1.487 39.494 38.000 0.011 0.000 1.316 160 I HN 0.371 nan 8.210 nan 0.000 0.454 161 K N 6.093 126.490 120.400 -0.006 0.000 2.249 161 K HA 0.618 4.938 4.320 -0.000 0.000 0.280 161 K C -0.409 176.154 176.600 -0.061 0.000 1.033 161 K CA -0.289 55.965 56.287 -0.056 0.000 0.946 161 K CB 2.048 34.486 32.500 -0.104 0.000 1.005 161 K HN 0.530 nan 8.250 nan 0.000 0.469 162 V N -2.632 117.229 119.914 -0.089 0.000 3.188 162 V HA 0.891 5.011 4.120 -0.000 0.000 0.305 162 V C 0.316 176.343 176.094 -0.111 0.000 1.232 162 V CA -0.294 61.987 62.300 -0.033 0.000 1.043 162 V CB 1.877 33.765 31.823 0.108 0.000 1.068 162 V HN 0.805 nan 8.190 nan 0.000 0.439 163 G N 0.289 109.089 108.800 0.000 0.000 3.784 163 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.220 163 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.220 163 G C 0.550 175.474 174.900 0.039 0.000 0.895 163 G CA 0.927 46.000 45.100 -0.046 0.000 0.939 163 G HN 1.710 nan 8.290 nan 0.000 0.708 164 T N -1.599 112.992 114.554 0.063 0.000 3.054 164 T HA 0.514 4.864 4.350 -0.000 0.000 0.259 164 T C 1.164 175.911 174.700 0.078 0.000 1.092 164 T CA 1.100 63.224 62.100 0.041 0.000 1.121 164 T CB 0.946 69.821 68.868 0.012 0.000 0.912 164 T HN 1.772 nan 8.240 nan 0.000 0.489 165 G N 1.039 109.925 108.800 0.144 0.000 2.270 165 G HA2 0.331 4.291 3.960 -0.000 0.000 0.295 165 G HA3 0.331 4.291 3.960 -0.000 0.000 0.295 165 G C 0.374 175.319 174.900 0.075 0.000 1.732 165 G CA -0.407 44.759 45.100 0.110 0.000 0.909 165 G HN 0.430 nan 8.290 nan 0.000 0.730 166 I N -0.197 120.343 120.570 -0.051 0.000 2.182 166 I HA -0.303 3.867 4.170 -0.000 0.000 0.248 166 I C 2.007 178.041 176.117 -0.139 0.000 1.073 166 I CA 2.320 63.462 61.300 -0.263 0.000 1.335 166 I CB -0.428 37.328 38.000 -0.406 0.000 1.031 166 I HN 0.558 nan 8.210 nan 0.000 0.420 167 E N 2.583 122.734 120.200 -0.080 0.000 2.000 167 E HA -0.148 4.202 4.350 -0.000 0.000 0.199 167 E C 2.459 179.037 176.600 -0.037 0.000 1.011 167 E CA 1.705 58.071 56.400 -0.057 0.000 0.836 167 E CB -0.762 28.916 29.700 -0.037 0.000 0.778 167 E HN 0.591 nan 8.360 nan 0.000 0.462 168 A N 1.430 124.242 122.820 -0.013 0.000 1.986 168 A HA -0.264 4.056 4.320 -0.000 0.000 0.220 168 A C 1.687 179.273 177.584 0.004 0.000 1.171 168 A CA 2.056 54.090 52.037 -0.006 0.000 0.640 168 A CB -0.755 18.247 19.000 0.004 0.000 0.811 168 A HN 0.173 nan 8.150 nan 0.000 0.451 169 D N 0.157 120.580 120.400 0.038 0.000 2.084 169 D HA -0.138 4.502 4.640 -0.000 0.000 0.194 169 D C 1.898 178.209 176.300 0.019 0.000 0.990 169 D CA 1.423 55.474 54.000 0.085 0.000 0.826 169 D CB -0.437 40.517 40.800 0.256 0.000 0.971 169 D HN 0.544 nan 8.370 nan 0.000 0.453 170 I N 1.460 122.005 120.570 -0.040 0.000 2.163 170 I HA -0.290 3.880 4.170 -0.000 0.000 0.243 170 I C 2.568 178.604 176.117 -0.135 0.000 1.085 170 I CA 1.180 62.419 61.300 -0.102 0.000 1.347 170 I CB -0.318 37.612 38.000 -0.116 0.000 1.044 170 I HN -0.078 nan 8.210 nan 0.000 0.408 171 A N 0.942 123.707 122.820 -0.092 0.000 1.908 171 A HA -0.237 4.083 4.320 -0.000 0.000 0.218 171 A C 2.406 179.935 177.584 -0.091 0.000 1.181 171 A CA 1.684 53.668 52.037 -0.088 0.000 0.627 171 A CB -0.639 18.331 19.000 -0.050 0.000 0.818 171 A HN 0.336 nan 8.150 nan 0.000 0.445 172 R N -0.717 119.745 120.500 -0.063 0.000 2.096 172 R HA -0.134 4.205 4.340 -0.000 0.000 0.240 172 R C 2.089 178.342 176.300 -0.078 0.000 1.139 172 R CA 1.726 57.795 56.100 -0.051 0.000 0.952 172 R CB -0.755 29.532 30.300 -0.021 0.000 0.854 172 R HN 0.427 nan 8.270 nan 0.000 0.436 173 V N 1.532 121.383 119.914 -0.104 0.000 2.244 173 V HA -0.261 3.859 4.120 -0.000 0.000 0.244 173 V C 2.190 178.148 176.094 -0.227 0.000 1.042 173 V CA 1.769 63.986 62.300 -0.138 0.000 1.006 173 V CB -0.522 31.217 31.823 -0.139 0.000 0.641 173 V HN 0.320 nan 8.190 nan 0.000 0.446 174 K N 0.503 120.667 120.400 -0.392 0.000 2.059 174 K HA -0.279 4.041 4.320 -0.000 0.000 0.212 174 K C 2.319 178.825 176.600 -0.158 0.000 1.050 174 K CA 1.839 57.846 56.287 -0.467 0.000 0.927 174 K CB -0.634 31.585 32.500 -0.469 0.000 0.714 174 K HN 0.485 nan 8.250 nan 0.000 0.447 175 A N 1.785 124.537 122.820 -0.113 0.000 1.849 175 A HA -0.219 4.101 4.320 -0.000 0.000 0.217 175 A C 2.215 179.769 177.584 -0.051 0.000 1.202 175 A CA 1.832 53.835 52.037 -0.056 0.000 0.629 175 A CB -0.867 18.105 19.000 -0.046 0.000 0.834 175 A HN 0.240 nan 8.150 nan 0.000 0.447 176 I N -0.945 119.587 120.570 -0.063 0.000 2.151 176 I HA -0.329 3.841 4.170 -0.000 0.000 0.243 176 I C 2.708 178.780 176.117 -0.074 0.000 1.080 176 I CA 2.032 63.298 61.300 -0.057 0.000 1.339 176 I CB -0.404 37.564 38.000 -0.053 0.000 1.039 176 I HN 0.361 nan 8.210 nan 0.000 0.409 177 R N 1.907 122.348 120.500 -0.099 0.000 2.080 177 R HA -0.188 4.152 4.340 -0.000 0.000 0.236 177 R C 1.723 177.928 176.300 -0.158 0.000 1.137 177 R CA 1.768 57.769 56.100 -0.165 0.000 0.943 177 R CB -0.654 29.567 30.300 -0.132 0.000 0.846 177 R HN 0.379 nan 8.270 nan 0.000 0.431 178 E N -0.753 119.417 120.200 -0.050 0.000 2.520 178 E HA 0.002 4.352 4.350 -0.000 0.000 0.201 178 E C 0.723 177.322 176.600 -0.002 0.000 1.122 178 E CA 0.481 56.885 56.400 0.007 0.000 0.896 178 E CB 0.188 29.928 29.700 0.067 0.000 0.891 178 E HN 0.515 nan 8.360 nan 0.000 0.533 179 A N -0.041 122.761 122.820 -0.029 0.000 2.138 179 A HA 0.059 4.379 4.320 -0.000 0.000 0.203 179 A C 1.975 179.550 177.584 -0.016 0.000 1.286 179 A CA 0.155 52.184 52.037 -0.015 0.000 0.929 179 A CB 0.379 19.369 19.000 -0.017 0.000 0.975 179 A HN 0.200 nan 8.150 nan 0.000 0.480 180 V N -4.027 115.864 119.914 -0.037 0.000 3.523 180 V HA 0.618 4.738 4.120 -0.000 0.000 0.255 180 V C 1.154 177.236 176.094 -0.021 0.000 1.226 180 V CA 0.777 63.063 62.300 -0.024 0.000 1.092 180 V CB -0.501 31.306 31.823 -0.027 0.000 0.817 180 V HN 1.515 nan 8.190 nan 0.000 0.458 181 G N 0.451 109.215 108.800 -0.061 0.000 2.295 181 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.195 181 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.195 181 G C -0.469 174.341 174.900 -0.150 0.000 1.269 181 G CA 0.003 45.098 45.100 -0.009 0.000 1.170 181 G HN 0.209 nan 8.290 nan 0.000 0.511 182 F N 0.402 120.375 119.950 0.038 0.000 2.915 182 F HA 0.334 4.860 4.527 -0.000 0.000 0.347 182 F C 1.493 177.314 175.800 0.034 0.000 1.104 182 F CA 0.222 58.245 58.000 0.039 0.000 1.126 182 F CB 1.097 40.114 39.000 0.028 0.000 1.145 182 F HN 0.261 nan 8.300 nan 0.000 0.541 183 D N 0.381 120.877 120.400 0.161 0.000 2.349 183 D HA 0.107 4.747 4.640 -0.000 0.000 0.215 183 D C 0.582 176.928 176.300 0.076 0.000 1.016 183 D CA 0.773 54.838 54.000 0.109 0.000 0.870 183 D CB 0.511 41.359 40.800 0.081 0.000 0.917 183 D HN -0.011 nan 8.370 nan 0.000 0.524 184 I N 1.347 121.950 120.570 0.055 0.000 2.331 184 I HA 0.154 4.323 4.170 -0.000 0.000 0.292 184 I C 0.692 176.834 176.117 0.041 0.000 0.998 184 I CA -0.721 60.604 61.300 0.041 0.000 1.267 184 I CB 1.036 39.048 38.000 0.019 0.000 1.386 184 I HN -0.288 nan 8.210 nan 0.000 0.476 185 K N 6.523 126.956 120.400 0.056 0.000 2.298 185 K HA 0.513 4.833 4.320 -0.000 0.000 0.280 185 K C -1.121 175.507 176.600 0.047 0.000 1.032 185 K CA -0.340 55.982 56.287 0.058 0.000 0.958 185 K CB 0.763 33.301 32.500 0.064 0.000 0.978 185 K HN 0.481 nan 8.250 nan 0.000 0.472 186 L N 5.799 127.048 121.223 0.044 0.000 2.376 186 L HA 0.482 4.822 4.340 -0.000 0.000 0.275 186 L C -0.358 176.541 176.870 0.047 0.000 0.987 186 L CA -0.915 53.946 54.840 0.035 0.000 0.828 186 L CB 1.697 43.765 42.059 0.014 0.000 1.249 186 L HN 0.652 nan 8.230 nan 0.000 0.409 187 R N 3.758 124.285 120.500 0.045 0.000 2.589 187 R HA 0.840 5.180 4.340 -0.000 0.000 0.293 187 R C -1.329 174.996 176.300 0.042 0.000 0.963 187 R CA -0.852 55.277 56.100 0.048 0.000 0.905 187 R CB 1.749 32.076 30.300 0.046 0.000 1.144 187 R HN 0.452 nan 8.270 nan 0.000 0.459 188 L N 1.312 122.563 121.223 0.047 0.000 2.334 188 L HA 0.450 4.790 4.340 -0.000 0.000 0.273 188 L C -0.683 176.185 176.870 -0.004 0.000 1.013 188 L CA -0.987 53.875 54.840 0.037 0.000 0.816 188 L CB 1.959 44.068 42.059 0.084 0.000 1.278 188 L HN 0.674 nan 8.230 nan 0.000 0.431 189 D N 1.313 121.685 120.400 -0.047 0.000 2.542 189 D HA 0.442 5.082 4.640 -0.000 0.000 0.252 189 D C -0.127 176.045 176.300 -0.214 0.000 1.222 189 D CA -0.313 53.629 54.000 -0.098 0.000 0.895 189 D CB 2.309 43.084 40.800 -0.042 0.000 1.207 189 D HN 0.590 nan 8.370 nan 0.000 0.558 190 A N 3.494 126.084 122.820 -0.384 0.000 2.387 190 A HA 0.161 4.480 4.320 -0.000 0.000 0.234 190 A C 0.686 177.986 177.584 -0.473 0.000 1.253 190 A CA -0.293 51.350 52.037 -0.655 0.000 0.894 190 A CB -0.613 17.479 19.000 -1.512 0.000 0.963 190 A HN 0.728 nan 8.150 nan 0.000 0.508 191 N N 1.056 119.589 118.700 -0.280 0.000 2.700 191 N HA -0.267 4.473 4.740 -0.000 0.000 0.265 191 N C 0.096 175.491 175.510 -0.192 0.000 0.975 191 N CA 1.004 53.942 53.050 -0.186 0.000 0.800 191 N CB -1.219 37.169 38.487 -0.165 0.000 0.908 191 N HN 0.694 nan 8.380 nan 0.000 0.551 192 Q N -3.870 115.814 119.800 -0.193 0.000 2.406 192 Q HA -0.362 3.978 4.340 -0.000 0.000 0.236 192 Q C 1.301 177.204 176.000 -0.162 0.000 0.799 192 Q CA 0.997 56.717 55.803 -0.138 0.000 1.286 192 Q CB -1.645 27.053 28.738 -0.067 0.000 1.615 192 Q HN 0.723 nan 8.270 nan 0.000 0.621 193 A N -0.309 122.327 122.820 -0.306 0.000 2.019 193 A HA -0.088 4.231 4.320 -0.000 0.000 0.219 193 A C 0.520 178.089 177.584 -0.026 0.000 1.164 193 A CA 0.940 52.832 52.037 -0.241 0.000 0.644 193 A CB -0.074 18.713 19.000 -0.354 0.000 0.805 193 A HN 0.434 nan 8.150 nan 0.000 0.449 194 W N -1.190 120.108 121.300 -0.003 0.000 2.497 194 W HA 0.549 5.209 4.660 0.000 0.000 0.359 194 W C 0.527 177.051 176.519 0.008 0.000 1.131 194 W CA -0.919 56.428 57.345 0.003 0.000 1.280 194 W CB -0.061 29.406 29.460 0.012 0.000 1.319 194 W HN 0.013 nan 8.180 nan 0.000 0.626 195 T N 0.646 115.358 114.554 0.262 0.000 2.899 195 T HA 0.253 4.603 4.350 -0.000 0.000 0.284 195 T C -1.509 173.283 174.700 0.152 0.000 1.004 195 T CA -1.717 60.466 62.100 0.138 0.000 1.043 195 T CB 1.522 70.433 68.868 0.072 0.000 1.013 195 T HN -0.036 nan 8.240 nan 0.000 0.518 196 P HA -0.135 nan 4.420 nan 0.000 0.214 196 P C 1.299 178.726 177.300 0.213 0.000 1.172 196 P CA 1.790 64.981 63.100 0.151 0.000 0.925 196 P CB 0.093 31.770 31.700 -0.038 0.000 0.793 197 K N -1.189 119.265 120.400 0.090 0.000 2.209 197 K HA -0.134 4.186 4.320 -0.000 0.000 0.204 197 K C 1.514 178.160 176.600 0.077 0.000 1.048 197 K CA 1.333 57.703 56.287 0.138 0.000 0.940 197 K CB -0.444 32.077 32.500 0.036 0.000 0.729 197 K HN 0.159 nan 8.250 nan 0.000 0.451 198 D N 0.266 120.685 120.400 0.032 0.000 2.249 198 D HA -0.024 4.616 4.640 -0.000 0.000 0.205 198 D C 1.712 177.922 176.300 -0.150 0.000 0.962 198 D CA 0.698 54.658 54.000 -0.068 0.000 0.860 198 D CB 0.033 40.787 40.800 -0.077 0.000 0.955 198 D HN 0.144 nan 8.370 nan 0.000 0.505 199 A N 0.575 123.414 122.820 0.031 0.000 1.898 199 A HA -0.122 4.198 4.320 -0.000 0.000 0.216 199 A C 2.452 180.050 177.584 0.023 0.000 1.181 199 A CA 1.090 53.200 52.037 0.122 0.000 0.620 199 A CB -0.729 18.503 19.000 0.388 0.000 0.819 199 A HN 0.118 nan 8.150 nan 0.000 0.442 200 V N 0.409 120.366 119.914 0.072 0.000 2.233 200 V HA -0.320 3.800 4.120 -0.000 0.000 0.247 200 V C 2.543 178.620 176.094 -0.028 0.000 1.050 200 V CA 2.511 64.833 62.300 0.036 0.000 1.010 200 V CB -0.755 31.111 31.823 0.072 0.000 0.637 200 V HN 0.718 nan 8.190 nan 0.000 0.444 201 K N 0.213 120.583 120.400 -0.050 0.000 2.034 201 K HA -0.278 4.042 4.320 -0.000 0.000 0.214 201 K C 2.168 178.684 176.600 -0.140 0.000 1.051 201 K CA 2.036 58.273 56.287 -0.083 0.000 0.931 201 K CB -0.455 31.988 32.500 -0.094 0.000 0.715 201 K HN 0.428 nan 8.250 nan 0.000 0.446 202 A N 1.143 123.799 122.820 -0.273 0.000 1.877 202 A HA -0.149 4.171 4.320 -0.000 0.000 0.216 202 A C 2.145 179.615 177.584 -0.190 0.000 1.186 202 A CA 1.764 53.579 52.037 -0.370 0.000 0.620 202 A CB -0.626 17.834 19.000 -0.901 0.000 0.822 202 A HN 0.390 nan 8.150 nan 0.000 0.443 203 I N -0.450 120.052 120.570 -0.114 0.000 2.179 203 I HA -0.331 3.839 4.170 -0.000 0.000 0.242 203 I C 2.750 178.879 176.117 0.021 0.000 1.088 203 I CA 1.680 62.987 61.300 0.012 0.000 1.357 203 I CB -0.584 37.455 38.000 0.064 0.000 1.051 203 I HN 0.444 nan 8.210 nan 0.000 0.409 204 Q N 0.635 120.435 119.800 -0.000 0.000 2.226 204 Q HA -0.170 4.170 4.340 -0.000 0.000 0.204 204 Q C 2.372 178.389 176.000 0.029 0.000 0.975 204 Q CA 1.490 57.301 55.803 0.012 0.000 0.866 204 Q CB -0.277 28.459 28.738 -0.003 0.000 0.915 204 Q HN 0.591 nan 8.270 nan 0.000 0.440 205 A N 0.388 123.216 122.820 0.014 0.000 2.067 205 A HA -0.086 4.233 4.320 -0.000 0.000 0.219 205 A C 1.470 179.143 177.584 0.148 0.000 1.158 205 A CA 0.913 52.977 52.037 0.045 0.000 0.661 205 A CB 0.039 19.030 19.000 -0.015 0.000 0.801 205 A HN 0.216 nan 8.150 nan 0.000 0.452 206 L N -0.628 120.689 121.223 0.157 0.000 2.791 206 L HA 0.338 4.678 4.340 -0.000 0.000 0.239 206 L C 2.178 179.226 176.870 0.297 0.000 1.203 206 L CA 0.624 55.664 54.840 0.334 0.000 1.002 206 L CB -0.547 41.617 42.059 0.175 0.000 1.295 206 L HN 0.308 nan 8.230 nan 0.000 0.504 207 A N -0.236 122.682 122.820 0.163 0.000 1.892 207 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 207 A C 1.795 179.409 177.584 0.049 0.000 1.188 207 A CA 2.139 54.227 52.037 0.085 0.000 0.631 207 A CB -0.336 18.688 19.000 0.040 0.000 0.822 207 A HN 0.433 nan 8.150 nan 0.000 0.447 208 D N -2.030 118.341 120.400 -0.048 0.000 2.349 208 D HA 0.027 4.666 4.640 -0.000 0.000 0.224 208 D C 0.529 176.712 176.300 -0.194 0.000 1.029 208 D CA 0.513 54.410 54.000 -0.172 0.000 0.879 208 D CB -0.104 40.521 40.800 -0.293 0.000 0.906 208 D HN 0.657 nan 8.370 nan 0.000 0.528 209 Y N 0.479 120.878 120.300 0.165 0.000 2.482 209 Y HA 0.074 4.624 4.550 -0.000 0.000 0.270 209 Y C 0.745 176.773 175.900 0.214 0.000 1.152 209 Y CA -0.165 58.051 58.100 0.194 0.000 1.292 209 Y CB 0.130 38.637 38.460 0.078 0.000 1.070 209 Y HN -0.097 nan 8.280 nan 0.000 0.528 210 Q N 0.977 120.950 119.800 0.289 0.000 2.449 210 Q HA -0.208 4.132 4.340 -0.000 0.000 0.351 210 Q C -1.549 174.557 176.000 0.176 0.000 1.456 210 Q CA -0.163 55.779 55.803 0.232 0.000 0.951 210 Q CB -1.210 27.729 28.738 0.335 0.000 1.153 210 Q HN 0.346 nan 8.270 nan 0.000 0.341 211 I N 2.324 122.982 120.570 0.146 0.000 2.342 211 I HA 0.059 4.229 4.170 -0.000 0.000 0.291 211 I C 1.503 177.675 176.117 0.093 0.000 1.010 211 I CA 0.316 61.684 61.300 0.113 0.000 1.308 211 I CB 1.390 39.459 38.000 0.115 0.000 1.400 211 I HN 0.510 nan 8.210 nan 0.000 0.488 212 E N 6.708 126.957 120.200 0.081 0.000 2.077 212 E HA -0.119 4.231 4.350 -0.000 0.000 0.193 212 E C -0.259 176.379 176.600 0.063 0.000 0.989 212 E CA 1.307 57.748 56.400 0.069 0.000 0.800 212 E CB 0.305 30.042 29.700 0.062 0.000 0.746 212 E HN 0.544 nan 8.360 nan 0.000 0.452 213 L N -3.997 117.266 121.223 0.065 0.000 2.947 213 L HA 0.465 4.804 4.340 -0.000 0.000 0.267 213 L C -1.419 175.493 176.870 0.069 0.000 1.004 213 L CA -1.121 53.757 54.840 0.063 0.000 0.937 213 L CB 1.674 43.763 42.059 0.051 0.000 1.496 213 L HN -0.311 nan 8.230 nan 0.000 0.409 214 V N 0.576 120.533 119.914 0.072 0.000 2.444 214 V HA 0.537 4.657 4.120 -0.000 0.000 0.294 214 V C -0.350 175.768 176.094 0.041 0.000 1.022 214 V CA -0.298 62.047 62.300 0.076 0.000 0.850 214 V CB 1.430 33.336 31.823 0.139 0.000 0.992 214 V HN 0.872 nan 8.190 nan 0.000 0.426 215 E N 3.242 123.445 120.200 0.005 0.000 2.227 215 E HA 0.341 4.691 4.350 -0.000 0.000 0.282 215 E C -0.131 176.440 176.600 -0.048 0.000 1.015 215 E CA -0.621 55.773 56.400 -0.009 0.000 0.823 215 E CB 0.725 30.421 29.700 -0.006 0.000 1.081 215 E HN 0.638 nan 8.360 nan 0.000 0.396 216 Q N 4.065 123.854 119.800 -0.019 0.000 2.391 216 Q HA -0.171 4.168 4.340 -0.000 0.000 0.366 216 Q C -2.036 173.906 176.000 -0.097 0.000 1.305 216 Q CA 0.607 56.392 55.803 -0.030 0.000 1.123 216 Q CB -0.037 28.689 28.738 -0.020 0.000 1.259 216 Q HN 0.467 nan 8.270 nan 0.000 0.307 217 P HA -0.069 nan 4.420 nan 0.000 0.220 217 P C 0.526 177.809 177.300 -0.029 0.000 1.152 217 P CA 1.406 64.463 63.100 -0.071 0.000 0.812 217 P CB 0.152 31.954 31.700 0.170 0.000 0.792 218 V N -3.373 116.557 119.914 0.027 0.000 3.284 218 V HA 0.502 4.622 4.120 -0.000 0.000 0.309 218 V C 0.101 176.197 176.094 0.003 0.000 1.190 218 V CA -1.657 60.667 62.300 0.041 0.000 1.038 218 V CB 0.680 32.551 31.823 0.079 0.000 1.198 218 V HN -0.271 nan 8.190 nan 0.000 0.465 219 K N 1.153 121.558 120.400 0.007 0.000 2.447 219 K HA 0.128 4.448 4.320 -0.000 0.000 0.281 219 K C 1.644 178.241 176.600 -0.004 0.000 1.031 219 K CA 0.462 56.747 56.287 -0.005 0.000 1.019 219 K CB 0.635 33.133 32.500 -0.005 0.000 0.918 219 K HN 0.782 nan 8.250 nan 0.000 0.476 220 R N 2.761 123.258 120.500 -0.006 0.000 2.174 220 R HA -0.235 4.105 4.340 -0.000 0.000 0.253 220 R C 0.963 177.240 176.300 -0.039 0.000 1.165 220 R CA 1.383 57.475 56.100 -0.013 0.000 0.984 220 R CB -0.138 30.152 30.300 -0.017 0.000 0.873 220 R HN 0.415 nan 8.270 nan 0.000 0.456 221 R N 0.606 121.081 120.500 -0.043 0.000 2.276 221 R HA 0.027 4.366 4.340 -0.000 0.000 0.196 221 R C 0.019 176.303 176.300 -0.027 0.000 0.961 221 R CA 0.503 56.573 56.100 -0.050 0.000 1.024 221 R CB -0.283 29.983 30.300 -0.057 0.000 0.940 221 R HN 0.273 nan 8.270 nan 0.000 0.480 222 D N 1.288 121.681 120.400 -0.012 0.000 2.558 222 D HA 0.081 4.721 4.640 -0.000 0.000 0.221 222 D C 1.161 177.469 176.300 0.014 0.000 1.143 222 D CA -0.020 53.980 54.000 0.000 0.000 1.010 222 D CB 0.013 40.817 40.800 0.007 0.000 1.068 222 D HN -0.015 nan 8.370 nan 0.000 0.511 223 L N 1.425 122.653 121.223 0.009 0.000 2.093 223 L HA -0.075 4.264 4.340 -0.000 0.000 0.208 223 L C 2.076 178.968 176.870 0.037 0.000 1.085 223 L CA 0.844 55.696 54.840 0.020 0.000 0.755 223 L CB -0.200 41.865 42.059 0.009 0.000 0.904 223 L HN 0.356 nan 8.230 nan 0.000 0.435 224 E N 0.293 120.511 120.200 0.031 0.000 2.110 224 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 224 E C 2.242 178.889 176.600 0.079 0.000 0.988 224 E CA 1.093 57.521 56.400 0.046 0.000 0.804 224 E CB -0.278 29.436 29.700 0.024 0.000 0.745 224 E HN 0.563 nan 8.360 nan 0.000 0.458 225 G N 1.629 110.465 108.800 0.059 0.000 2.404 225 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.215 225 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.215 225 G C 1.568 176.563 174.900 0.159 0.000 1.174 225 G CA 0.413 45.565 45.100 0.087 0.000 0.780 225 G HN 0.122 nan 8.290 nan 0.000 0.537 226 L N 0.909 122.197 121.223 0.108 0.000 2.012 226 L HA 0.034 4.374 4.340 -0.000 0.000 0.210 226 L C 2.651 179.585 176.870 0.107 0.000 1.073 226 L CA 2.442 57.343 54.840 0.103 0.000 0.748 226 L CB -0.563 41.536 42.059 0.066 0.000 0.891 226 L HN 0.260 nan 8.230 nan 0.000 0.431 227 K N -1.868 118.591 120.400 0.098 0.000 2.097 227 K HA -0.280 4.039 4.320 -0.000 0.000 0.206 227 K C 2.280 178.940 176.600 0.101 0.000 1.049 227 K CA 1.779 58.115 56.287 0.082 0.000 0.933 227 K CB -0.479 32.064 32.500 0.071 0.000 0.717 227 K HN 0.421 nan 8.250 nan 0.000 0.442 228 Y N 1.307 121.622 120.300 0.027 0.000 2.081 228 Y HA -0.305 4.245 4.550 -0.000 0.000 0.280 228 Y C 1.907 177.827 175.900 0.034 0.000 1.163 228 Y CA 1.881 59.997 58.100 0.027 0.000 1.135 228 Y CB -0.539 37.937 38.460 0.027 0.000 0.970 228 Y HN -0.152 nan 8.280 nan 0.000 0.498 229 V N -0.248 119.727 119.914 0.102 0.000 2.255 229 V HA -0.381 3.739 4.120 -0.000 0.000 0.247 229 V C 2.321 178.389 176.094 -0.043 0.000 1.051 229 V CA 2.550 64.862 62.300 0.019 0.000 1.018 229 V CB -1.305 30.602 31.823 0.139 0.000 0.641 229 V HN 0.525 nan 8.190 nan 0.000 0.445 230 T N 0.712 115.266 114.554 0.001 0.000 2.665 230 T HA -0.194 4.156 4.350 -0.000 0.000 0.268 230 T C 1.869 176.543 174.700 -0.043 0.000 1.035 230 T CA 2.049 64.147 62.100 -0.004 0.000 1.151 230 T CB -0.398 68.480 68.868 0.016 0.000 0.862 230 T HN 0.727 nan 8.240 nan 0.000 0.438 231 S N 0.469 116.124 115.700 -0.076 0.000 2.607 231 S HA 0.077 4.547 4.470 -0.000 0.000 0.224 231 S C 1.699 176.203 174.600 -0.160 0.000 0.969 231 S CA 0.093 58.236 58.200 -0.095 0.000 0.927 231 S CB -0.066 63.092 63.200 -0.071 0.000 0.772 231 S HN 0.297 nan 8.310 nan 0.000 0.533 232 Q N 0.818 120.482 119.800 -0.226 0.000 2.423 232 Q HA 0.296 4.636 4.340 -0.000 0.000 0.231 232 Q C 0.954 176.879 176.000 -0.125 0.000 0.894 232 Q CA 0.611 56.267 55.803 -0.246 0.000 0.938 232 Q CB 0.585 29.060 28.738 -0.439 0.000 1.079 232 Q HN 0.664 nan 8.270 nan 0.000 0.552 233 V N -0.722 119.142 119.914 -0.083 0.000 2.732 233 V HA 0.462 4.582 4.120 -0.000 0.000 0.310 233 V C 0.746 176.830 176.094 -0.017 0.000 1.053 233 V CA -0.792 61.488 62.300 -0.034 0.000 0.957 233 V CB 1.883 33.704 31.823 -0.004 0.000 1.018 233 V HN 0.070 nan 8.190 nan 0.000 0.452 234 N N 0.883 119.581 118.700 -0.004 0.000 2.412 234 N HA 0.004 4.744 4.740 -0.000 0.000 0.184 234 N C 0.597 176.117 175.510 0.017 0.000 1.101 234 N CA 0.294 53.346 53.050 0.003 0.000 0.881 234 N CB 0.198 38.688 38.487 0.004 0.000 0.969 234 N HN 0.878 nan 8.380 nan 0.000 0.459 235 T N 0.689 115.258 114.554 0.027 0.000 2.900 235 T HA 0.034 4.383 4.350 -0.000 0.000 0.307 235 T C 0.104 174.828 174.700 0.040 0.000 1.065 235 T CA 0.310 62.435 62.100 0.042 0.000 1.105 235 T CB 0.915 69.819 68.868 0.059 0.000 0.979 235 T HN 0.005 nan 8.240 nan 0.000 0.544 236 T N 4.261 118.842 114.554 0.044 0.000 2.779 236 T HA 0.249 4.599 4.350 -0.000 0.000 0.296 236 T C 0.217 174.945 174.700 0.047 0.000 0.938 236 T CA -0.402 61.722 62.100 0.040 0.000 1.119 236 T CB -0.119 68.772 68.868 0.039 0.000 0.891 236 T HN 0.255 nan 8.240 nan 0.000 0.526 237 I N 4.377 124.973 120.570 0.043 0.000 2.321 237 I HA 0.365 4.535 4.170 -0.000 0.000 0.291 237 I C 0.152 176.293 176.117 0.040 0.000 0.998 237 I CA -0.650 60.679 61.300 0.048 0.000 1.227 237 I CB 1.107 39.137 38.000 0.050 0.000 1.368 237 I HN 0.617 nan 8.210 nan 0.000 0.466 238 M N 5.479 125.102 119.600 0.039 0.000 2.404 238 M HA 0.692 5.172 4.480 -0.000 0.000 0.338 238 M C -0.611 175.710 176.300 0.035 0.000 1.150 238 M CA -0.517 54.804 55.300 0.035 0.000 1.016 238 M CB 1.911 34.531 32.600 0.032 0.000 1.672 238 M HN 0.672 nan 8.290 nan 0.000 0.448 239 A N 3.060 125.904 122.820 0.039 0.000 2.306 239 A HA 0.496 4.816 4.320 -0.000 0.000 0.314 239 A C -0.662 176.957 177.584 0.059 0.000 1.164 239 A CA -0.455 51.610 52.037 0.048 0.000 0.822 239 A CB 1.012 20.042 19.000 0.050 0.000 1.130 239 A HN 0.958 nan 8.150 nan 0.000 0.496 240 D N 0.343 120.787 120.400 0.073 0.000 2.973 240 D HA 0.053 4.693 4.640 -0.000 0.000 0.187 240 D C 1.194 177.597 176.300 0.171 0.000 1.467 240 D CA 0.415 54.472 54.000 0.095 0.000 1.515 240 D CB -0.217 40.624 40.800 0.068 0.000 1.182 240 D HN 0.435 nan 8.370 nan 0.000 0.213 241 E N 0.041 120.353 120.200 0.187 0.000 2.331 241 E HA -0.012 4.338 4.350 -0.000 0.000 0.199 241 E C 1.676 178.415 176.600 0.232 0.000 1.008 241 E CA 0.825 57.422 56.400 0.328 0.000 0.843 241 E CB -0.062 29.779 29.700 0.235 0.000 0.761 241 E HN 0.019 nan 8.360 nan 0.000 0.507 242 S N -0.678 115.096 115.700 0.123 0.000 2.561 242 S HA 0.011 4.481 4.470 -0.000 0.000 0.225 242 S C 0.212 174.853 174.600 0.068 0.000 0.977 242 S CA 0.096 58.323 58.200 0.045 0.000 0.926 242 S CB 0.053 63.274 63.200 0.035 0.000 0.769 242 S HN 0.334 nan 8.310 nan 0.000 0.533 243 C N 1.238 120.648 119.300 0.184 0.000 2.654 243 C HA 0.536 4.996 4.460 -0.000 0.000 0.315 243 C C 0.557 175.782 174.990 0.391 0.000 1.054 243 C CA -0.877 58.265 59.018 0.206 0.000 1.419 243 C CB -1.377 26.440 27.740 0.128 0.000 1.889 243 C HN 0.382 nan 8.230 nan 0.000 0.447 244 F N 2.315 122.307 119.950 0.069 0.000 2.243 244 F HA 0.208 4.735 4.527 -0.000 0.000 0.287 244 F C 1.426 177.277 175.800 0.084 0.000 1.067 244 F CA 1.014 59.073 58.000 0.099 0.000 1.304 244 F CB -0.204 38.894 39.000 0.164 0.000 1.087 244 F HN 0.640 nan 8.300 nan 0.000 0.513 245 D N -1.754 118.818 120.400 0.287 0.000 2.727 245 D HA 0.485 5.124 4.640 -0.000 0.000 0.264 245 D C 1.048 177.410 176.300 0.103 0.000 1.101 245 D CA -0.124 53.977 54.000 0.168 0.000 1.122 245 D CB 0.193 41.102 40.800 0.181 0.000 1.390 245 D HN -0.019 nan 8.370 nan 0.000 0.606 246 A N -0.702 122.158 122.820 0.066 0.000 1.902 246 A HA -0.214 4.106 4.320 -0.000 0.000 0.217 246 A C 1.980 179.588 177.584 0.040 0.000 1.181 246 A CA 1.692 53.751 52.037 0.036 0.000 0.623 246 A CB -1.011 17.995 19.000 0.010 0.000 0.818 246 A HN 0.592 nan 8.150 nan 0.000 0.443 247 Q N -0.495 119.335 119.800 0.050 0.000 2.170 247 Q HA -0.173 4.166 4.340 -0.000 0.000 0.203 247 Q C 1.330 177.353 176.000 0.038 0.000 0.976 247 Q CA 1.334 57.161 55.803 0.040 0.000 0.858 247 Q CB -0.211 28.553 28.738 0.044 0.000 0.907 247 Q HN 0.605 nan 8.270 nan 0.000 0.433 248 D N 0.568 121.000 120.400 0.053 0.000 2.117 248 D HA -0.107 4.533 4.640 -0.000 0.000 0.198 248 D C 1.828 178.152 176.300 0.040 0.000 0.982 248 D CA 1.274 55.300 54.000 0.044 0.000 0.828 248 D CB -0.141 40.702 40.800 0.073 0.000 0.967 248 D HN 0.227 nan 8.370 nan 0.000 0.464 249 A N 0.984 123.832 122.820 0.047 0.000 1.908 249 A HA -0.165 4.155 4.320 -0.000 0.000 0.218 249 A C 2.157 179.755 177.584 0.023 0.000 1.181 249 A CA 1.040 53.098 52.037 0.035 0.000 0.627 249 A CB -0.728 18.290 19.000 0.031 0.000 0.818 249 A HN 0.231 nan 8.150 nan 0.000 0.445 250 L N 0.140 121.375 121.223 0.020 0.000 2.083 250 L HA -0.142 4.198 4.340 -0.000 0.000 0.209 250 L C 2.249 179.127 176.870 0.014 0.000 1.083 250 L CA 2.648 57.496 54.840 0.014 0.000 0.752 250 L CB -0.655 41.412 42.059 0.013 0.000 0.899 250 L HN 0.638 nan 8.230 nan 0.000 0.433 251 E N -0.867 119.342 120.200 0.015 0.000 2.106 251 E HA -0.198 4.152 4.350 -0.000 0.000 0.192 251 E C 2.216 178.824 176.600 0.013 0.000 0.984 251 E CA 1.137 57.544 56.400 0.011 0.000 0.806 251 E CB -0.153 29.551 29.700 0.007 0.000 0.750 251 E HN 0.580 nan 8.360 nan 0.000 0.458 252 L N 0.659 121.893 121.223 0.017 0.000 2.056 252 L HA -0.132 4.208 4.340 -0.000 0.000 0.207 252 L C 2.738 179.619 176.870 0.018 0.000 1.078 252 L CA 1.150 56.002 54.840 0.020 0.000 0.749 252 L CB -0.497 41.578 42.059 0.026 0.000 0.901 252 L HN 0.233 nan 8.230 nan 0.000 0.433 253 V N -2.118 117.805 119.914 0.016 0.000 2.515 253 V HA -0.232 3.888 4.120 -0.000 0.000 0.250 253 V C 2.459 178.560 176.094 0.011 0.000 1.058 253 V CA 1.802 64.109 62.300 0.013 0.000 1.064 253 V CB -0.699 31.129 31.823 0.010 0.000 0.675 253 V HN 0.434 nan 8.190 nan 0.000 0.461 254 K N 0.818 121.225 120.400 0.011 0.000 2.057 254 K HA -0.164 4.156 4.320 -0.000 0.000 0.207 254 K C 2.176 178.783 176.600 0.011 0.000 1.049 254 K CA 1.959 58.252 56.287 0.010 0.000 0.931 254 K CB -0.169 32.336 32.500 0.009 0.000 0.714 254 K HN 0.516 nan 8.250 nan 0.000 0.440 255 K N -0.953 119.455 120.400 0.013 0.000 2.426 255 K HA 0.088 4.408 4.320 -0.000 0.000 0.193 255 K C 0.492 177.103 176.600 0.018 0.000 1.028 255 K CA 0.516 56.812 56.287 0.016 0.000 1.047 255 K CB 0.583 33.093 32.500 0.017 0.000 0.821 255 K HN 0.453 nan 8.250 nan 0.000 0.513 256 G N 1.759 110.569 108.800 0.017 0.000 2.246 256 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.273 256 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.273 256 G C 0.639 175.552 174.900 0.021 0.000 1.055 256 G CA 0.674 45.785 45.100 0.017 0.000 0.851 256 G HN 0.276 nan 8.290 nan 0.000 0.500 257 T N -1.436 113.133 114.554 0.025 0.000 2.821 257 T HA 0.222 4.572 4.350 -0.000 0.000 0.267 257 T C 1.453 176.172 174.700 0.032 0.000 1.046 257 T CA 1.815 63.934 62.100 0.031 0.000 1.139 257 T CB -0.055 68.832 68.868 0.031 0.000 0.871 257 T HN 1.607 nan 8.240 nan 0.000 0.454 258 V N -1.891 118.040 119.914 0.028 0.000 3.182 258 V HA 0.550 4.670 4.120 -0.000 0.000 0.308 258 V C -0.503 175.605 176.094 0.024 0.000 1.240 258 V CA -0.958 61.359 62.300 0.029 0.000 1.063 258 V CB 1.993 33.836 31.823 0.033 0.000 1.076 258 V HN -0.168 nan 8.190 nan 0.000 0.446 259 D N -0.123 120.292 120.400 0.024 0.000 2.324 259 D HA 0.268 4.908 4.640 -0.000 0.000 0.212 259 D C 0.402 176.714 176.300 0.020 0.000 0.984 259 D CA 1.157 55.169 54.000 0.021 0.000 0.885 259 D CB 1.350 42.163 40.800 0.022 0.000 0.996 259 D HN 0.417 nan 8.370 nan 0.000 0.505 260 V N 0.799 120.727 119.914 0.024 0.000 3.130 260 V HA 0.466 4.586 4.120 -0.000 0.000 0.310 260 V C -0.605 175.504 176.094 0.026 0.000 1.158 260 V CA -0.861 61.452 62.300 0.022 0.000 1.029 260 V CB 3.198 35.035 31.823 0.024 0.000 1.057 260 V HN -0.125 nan 8.190 nan 0.000 0.436 261 I N 2.210 122.795 120.570 0.024 0.000 2.533 261 I HA 0.386 4.555 4.170 -0.000 0.000 0.290 261 I C -0.686 175.448 176.117 0.028 0.000 1.056 261 I CA -0.517 60.801 61.300 0.030 0.000 1.057 261 I CB 2.107 40.125 38.000 0.030 0.000 1.240 261 I HN 0.622 nan 8.210 nan 0.000 0.423 262 N N 7.471 126.192 118.700 0.035 0.000 2.444 262 N HA 0.419 5.159 4.740 -0.000 0.000 0.271 262 N C -1.104 174.421 175.510 0.026 0.000 1.069 262 N CA -0.092 52.975 53.050 0.029 0.000 0.965 262 N CB 1.038 39.544 38.487 0.033 0.000 1.092 262 N HN 0.482 nan 8.380 nan 0.000 0.476 263 I N 2.943 123.520 120.570 0.012 0.000 2.359 263 I HA 0.294 4.464 4.170 -0.000 0.000 0.294 263 I C 0.153 176.261 176.117 -0.014 0.000 0.987 263 I CA -0.557 60.744 61.300 0.002 0.000 1.225 263 I CB 1.263 39.260 38.000 -0.005 0.000 1.366 263 I HN 0.241 nan 8.210 nan 0.000 0.466 264 K N 6.242 126.625 120.400 -0.029 0.000 2.507 264 K HA 0.408 4.728 4.320 -0.000 0.000 0.251 264 K C 0.457 177.023 176.600 -0.057 0.000 0.943 264 K CA -0.675 55.582 56.287 -0.050 0.000 0.794 264 K CB 2.553 35.008 32.500 -0.075 0.000 1.188 264 K HN 0.542 nan 8.250 nan 0.000 0.428 265 L N 1.791 122.987 121.223 -0.045 0.000 2.127 265 L HA -0.181 4.159 4.340 -0.000 0.000 0.211 265 L C 1.697 178.538 176.870 -0.047 0.000 1.089 265 L CA 1.217 56.037 54.840 -0.033 0.000 0.757 265 L CB -0.257 41.789 42.059 -0.021 0.000 0.899 265 L HN 0.670 nan 8.230 nan 0.000 0.434 266 M N -0.777 118.777 119.600 -0.077 0.000 2.619 266 M HA -0.064 4.416 4.480 -0.000 0.000 0.251 266 M C 1.758 177.950 176.300 -0.180 0.000 1.106 266 M CA 1.230 56.466 55.300 -0.107 0.000 1.086 266 M CB -0.643 31.895 32.600 -0.104 0.000 1.465 266 M HN 0.202 nan 8.290 nan 0.000 0.506 267 K N -0.494 119.783 120.400 -0.206 0.000 2.313 267 K HA 0.048 4.368 4.320 -0.000 0.000 0.197 267 K C 1.766 178.273 176.600 -0.154 0.000 1.061 267 K CA 0.910 56.981 56.287 -0.360 0.000 0.980 267 K CB 0.450 32.682 32.500 -0.446 0.000 0.888 267 K HN 0.496 nan 8.250 nan 0.000 0.502 268 C N -1.271 117.996 119.300 -0.056 0.000 2.926 268 C HA 0.457 4.917 4.460 -0.000 0.000 0.272 268 C C 1.298 176.312 174.990 0.041 0.000 1.249 268 C CA -0.054 58.981 59.018 0.028 0.000 1.691 268 C CB -0.404 27.353 27.740 0.028 0.000 1.983 268 C HN 0.549 nan 8.230 nan 0.000 0.615 269 G N 0.136 108.946 108.800 0.017 0.000 2.142 269 G HA2 0.407 4.367 3.960 -0.000 0.000 0.225 269 G HA3 0.407 4.367 3.960 -0.000 0.000 0.225 269 G C 0.630 175.629 174.900 0.166 0.000 1.015 269 G CA 0.273 45.419 45.100 0.076 0.000 0.716 269 G HN 2.543 nan 8.290 nan 0.000 0.508 270 G N -1.765 107.098 108.800 0.106 0.000 2.381 270 G HA2 0.196 4.156 3.960 -0.000 0.000 0.672 270 G HA3 0.196 4.156 3.960 -0.000 0.000 0.672 270 G C 0.697 175.645 174.900 0.081 0.000 1.324 270 G CA -0.144 45.040 45.100 0.141 0.000 0.975 270 G HN 0.860 nan 8.290 nan 0.000 0.593 271 I N -0.001 120.598 120.570 0.048 0.000 2.264 271 I HA -0.216 3.953 4.170 -0.000 0.000 0.248 271 I C 2.392 178.479 176.117 -0.050 0.000 1.111 271 I CA 1.729 62.953 61.300 -0.125 0.000 1.382 271 I CB -0.240 37.436 38.000 -0.540 0.000 1.060 271 I HN 0.715 nan 8.210 nan 0.000 0.418 272 H N 1.081 120.185 119.070 0.057 0.000 2.353 272 H HA -0.164 4.392 4.556 -0.000 0.000 0.300 272 H C 1.952 177.209 175.328 -0.119 0.000 1.090 272 H CA 1.530 57.583 56.048 0.008 0.000 1.327 272 H CB 0.346 30.031 29.762 -0.128 0.000 1.383 272 H HN 0.314 nan 8.280 nan 0.000 0.508 273 E N 0.251 120.385 120.200 -0.110 0.000 2.122 273 E HA -0.016 4.334 4.350 -0.000 0.000 0.190 273 E C 2.360 178.909 176.600 -0.085 0.000 0.977 273 E CA 0.678 57.010 56.400 -0.113 0.000 0.820 273 E CB -0.156 29.526 29.700 -0.029 0.000 0.770 273 E HN 0.508 nan 8.360 nan 0.000 0.462 274 A N 1.384 124.167 122.820 -0.061 0.000 1.908 274 A HA -0.168 4.152 4.320 -0.000 0.000 0.218 274 A C 2.347 179.888 177.584 -0.073 0.000 1.181 274 A CA 1.097 53.102 52.037 -0.054 0.000 0.627 274 A CB -0.730 18.238 19.000 -0.053 0.000 0.818 274 A HN 0.180 nan 8.150 nan 0.000 0.445 275 L N -0.758 120.402 121.223 -0.105 0.000 2.017 275 L HA -0.236 4.104 4.340 -0.000 0.000 0.208 275 L C 2.639 179.447 176.870 -0.103 0.000 1.073 275 L CA 1.879 56.656 54.840 -0.105 0.000 0.745 275 L CB -0.448 41.537 42.059 -0.123 0.000 0.894 275 L HN 0.373 nan 8.230 nan 0.000 0.432 276 K N 0.135 120.452 120.400 -0.138 0.000 2.044 276 K HA -0.203 4.117 4.320 -0.000 0.000 0.210 276 K C 2.032 178.597 176.600 -0.059 0.000 1.049 276 K CA 1.546 57.767 56.287 -0.108 0.000 0.927 276 K CB -0.303 32.125 32.500 -0.120 0.000 0.713 276 K HN 0.263 nan 8.250 nan 0.000 0.443 277 I N 1.181 121.724 120.570 -0.045 0.000 2.179 277 I HA -0.300 3.870 4.170 -0.000 0.000 0.242 277 I C 2.281 178.385 176.117 -0.021 0.000 1.088 277 I CA 1.234 62.523 61.300 -0.019 0.000 1.357 277 I CB -0.368 37.630 38.000 -0.004 0.000 1.051 277 I HN 0.222 nan 8.210 nan 0.000 0.409 278 N N 0.694 119.375 118.700 -0.032 0.000 2.166 278 N HA -0.213 4.527 4.740 -0.000 0.000 0.186 278 N C 1.886 177.375 175.510 -0.035 0.000 1.019 278 N CA 1.450 54.481 53.050 -0.033 0.000 0.856 278 N CB 0.002 38.465 38.487 -0.041 0.000 0.993 278 N HN 0.340 nan 8.380 nan 0.000 0.426 279 Q N -0.283 119.493 119.800 -0.040 0.000 2.079 279 Q HA -0.051 4.289 4.340 -0.000 0.000 0.200 279 Q C 2.080 178.064 176.000 -0.027 0.000 0.974 279 Q CA 1.158 56.940 55.803 -0.036 0.000 0.840 279 Q CB -0.023 28.691 28.738 -0.040 0.000 0.898 279 Q HN 0.504 nan 8.270 nan 0.000 0.430 280 I N 0.126 120.682 120.570 -0.023 0.000 2.179 280 I HA -0.334 3.836 4.170 -0.000 0.000 0.242 280 I C 2.366 178.477 176.117 -0.010 0.000 1.088 280 I CA 0.790 62.082 61.300 -0.014 0.000 1.357 280 I CB -0.311 37.684 38.000 -0.008 0.000 1.051 280 I HN 0.322 nan 8.210 nan 0.000 0.409 281 C N 0.355 119.649 119.300 -0.011 0.000 2.436 281 C HA -0.175 4.285 4.460 -0.000 0.000 0.277 281 C C 2.812 177.794 174.990 -0.013 0.000 1.241 281 C CA 1.085 60.098 59.018 -0.008 0.000 1.721 281 C CB -1.004 26.733 27.740 -0.006 0.000 2.043 281 C HN 0.542 nan 8.230 nan 0.000 0.472 282 E N 0.613 120.799 120.200 -0.022 0.000 2.097 282 E HA -0.244 4.106 4.350 -0.000 0.000 0.196 282 E C 1.842 178.429 176.600 -0.022 0.000 1.000 282 E CA 1.960 58.343 56.400 -0.029 0.000 0.804 282 E CB -0.153 29.521 29.700 -0.043 0.000 0.740 282 E HN 0.593 nan 8.360 nan 0.000 0.454 283 T N 0.077 114.619 114.554 -0.018 0.000 2.833 283 T HA -0.058 4.291 4.350 -0.000 0.000 0.269 283 T C 1.576 176.271 174.700 -0.008 0.000 1.054 283 T CA 1.147 63.239 62.100 -0.013 0.000 1.135 283 T CB -0.101 68.760 68.868 -0.012 0.000 0.869 283 T HN 0.320 nan 8.240 nan 0.000 0.466 284 A N 0.207 123.023 122.820 -0.007 0.000 2.275 284 A HA 0.554 4.874 4.320 -0.000 0.000 0.212 284 A C 1.795 179.378 177.584 -0.002 0.000 1.201 284 A CA 0.609 52.644 52.037 -0.003 0.000 0.843 284 A CB -0.541 18.459 19.000 0.001 0.000 0.873 284 A HN 0.674 nan 8.150 nan 0.000 0.492 285 G N -0.702 108.094 108.800 -0.006 0.000 2.137 285 G HA2 -0.210 3.749 3.960 -0.000 0.000 0.237 285 G HA3 -0.210 3.749 3.960 -0.000 0.000 0.237 285 G C -0.051 174.847 174.900 -0.003 0.000 1.002 285 G CA 0.342 45.439 45.100 -0.005 0.000 0.702 285 G HN 0.475 nan 8.290 nan 0.000 0.515 286 I N 0.990 121.559 120.570 -0.003 0.000 2.362 286 I HA 0.339 4.509 4.170 -0.000 0.000 0.289 286 I C 0.585 176.699 176.117 -0.004 0.000 0.994 286 I CA -0.789 60.511 61.300 0.001 0.000 1.158 286 I CB 1.254 39.257 38.000 0.005 0.000 1.315 286 I HN 0.130 nan 8.210 nan 0.000 0.451 287 E N 4.389 124.588 120.200 -0.001 0.000 2.345 287 E HA 0.396 4.746 4.350 -0.000 0.000 0.259 287 E C -1.045 175.555 176.600 0.000 0.000 1.117 287 E CA -0.564 55.833 56.400 -0.005 0.000 0.913 287 E CB 1.432 31.131 29.700 -0.001 0.000 1.057 287 E HN 0.503 nan 8.360 nan 0.000 0.432 288 C N 1.410 120.708 119.300 -0.004 0.000 2.614 288 C HA 0.551 5.011 4.460 -0.000 0.000 0.320 288 C C -0.198 174.795 174.990 0.005 0.000 1.200 288 C CA -0.705 58.314 59.018 0.001 0.000 1.700 288 C CB 0.983 28.719 27.740 -0.005 0.000 2.275 288 C HN 0.734 nan 8.230 nan 0.000 0.492 289 M N 2.741 122.347 119.600 0.011 0.000 2.456 289 M HA 0.683 5.163 4.480 -0.000 0.000 0.324 289 M C -1.215 175.090 176.300 0.008 0.000 1.124 289 M CA -0.545 54.763 55.300 0.014 0.000 0.959 289 M CB 1.199 33.812 32.600 0.021 0.000 1.692 289 M HN 0.731 nan 8.290 nan 0.000 0.444 290 I N 4.367 124.940 120.570 0.005 0.000 2.325 290 I HA 0.620 4.790 4.170 -0.000 0.000 0.291 290 I C 0.013 176.127 176.117 -0.006 0.000 1.019 290 I CA 0.325 61.623 61.300 -0.003 0.000 1.302 290 I CB 0.901 38.897 38.000 -0.006 0.000 1.401 290 I HN 0.754 nan 8.210 nan 0.000 0.485 291 G N 5.776 114.569 108.800 -0.011 0.000 2.938 291 G HA2 0.728 4.688 3.960 -0.000 0.000 0.258 291 G HA3 0.728 4.688 3.960 -0.000 0.000 0.258 291 G C -1.092 173.787 174.900 -0.035 0.000 1.356 291 G CA -0.079 45.011 45.100 -0.016 0.000 1.052 291 G HN 0.990 nan 8.290 nan 0.000 0.550 292 C N -2.494 116.782 119.300 -0.041 0.000 3.321 292 C HA 0.799 5.258 4.460 -0.000 0.000 0.329 292 C C -0.628 174.333 174.990 -0.049 0.000 1.394 292 C CA -1.240 57.742 59.018 -0.059 0.000 1.291 292 C CB 0.889 28.575 27.740 -0.090 0.000 1.606 292 C HN 0.633 nan 8.230 nan 0.000 0.463 293 M N 1.858 121.423 119.600 -0.059 0.000 2.367 293 M HA 0.453 4.933 4.480 -0.000 0.000 0.339 293 M C 1.267 177.531 176.300 -0.061 0.000 1.177 293 M CA -0.056 55.218 55.300 -0.043 0.000 1.068 293 M CB 1.383 33.945 32.600 -0.064 0.000 1.602 293 M HN 1.088 nan 8.290 nan 0.000 0.457 294 A N 1.973 124.776 122.820 -0.029 0.000 1.972 294 A HA -0.127 4.192 4.320 -0.000 0.000 0.219 294 A C 1.703 179.244 177.584 -0.071 0.000 1.169 294 A CA 1.663 53.655 52.037 -0.075 0.000 0.635 294 A CB -0.423 18.599 19.000 0.037 0.000 0.810 294 A HN 0.891 nan 8.150 nan 0.000 0.446 295 E N 0.800 120.966 120.200 -0.058 0.000 2.274 295 E HA -0.057 4.292 4.350 -0.000 0.000 0.194 295 E C 0.851 177.415 176.600 -0.060 0.000 0.996 295 E CA 0.833 57.197 56.400 -0.059 0.000 0.840 295 E CB -0.107 29.549 29.700 -0.072 0.000 0.772 295 E HN 0.913 nan 8.360 nan 0.000 0.491 296 E N 0.610 120.769 120.200 -0.068 0.000 2.391 296 E HA 0.232 4.581 4.350 -0.000 0.000 0.255 296 E C 0.386 176.946 176.600 -0.066 0.000 1.187 296 E CA -0.024 56.340 56.400 -0.061 0.000 0.941 296 E CB 0.868 30.532 29.700 -0.061 0.000 1.010 296 E HN 0.031 nan 8.360 nan 0.000 0.458 297 T N -2.217 112.306 114.554 -0.052 0.000 2.551 297 T HA 0.202 4.552 4.350 -0.000 0.000 0.249 297 T C 1.280 175.950 174.700 -0.050 0.000 0.851 297 T CA 0.038 62.106 62.100 -0.053 0.000 1.149 297 T CB 0.300 69.149 68.868 -0.032 0.000 1.456 297 T HN 0.408 nan 8.240 nan 0.000 0.514 298 T N 1.398 115.929 114.554 -0.039 0.000 2.624 298 T HA -0.154 4.196 4.350 -0.000 0.000 0.266 298 T C 1.924 176.610 174.700 -0.024 0.000 1.050 298 T CA 2.298 64.378 62.100 -0.033 0.000 1.163 298 T CB -0.856 67.995 68.868 -0.029 0.000 0.861 298 T HN 0.500 nan 8.240 nan 0.000 0.443 299 I N 1.029 121.591 120.570 -0.014 0.000 2.142 299 I HA -0.098 4.072 4.170 -0.000 0.000 0.240 299 I C 3.009 179.130 176.117 0.007 0.000 1.078 299 I CA 1.510 62.812 61.300 0.004 0.000 1.343 299 I CB -0.874 37.149 38.000 0.039 0.000 1.046 299 I HN 0.347 nan 8.210 nan 0.000 0.405 300 G N 1.217 110.015 108.800 -0.004 0.000 2.418 300 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.217 300 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.217 300 G C 1.616 176.504 174.900 -0.020 0.000 1.158 300 G CA 0.413 45.506 45.100 -0.011 0.000 0.771 300 G HN 0.173 nan 8.290 nan 0.000 0.545 301 I N 1.488 122.035 120.570 -0.038 0.000 2.252 301 I HA -0.110 4.059 4.170 -0.000 0.000 0.245 301 I C 2.909 179.021 176.117 -0.008 0.000 1.102 301 I CA 1.462 62.731 61.300 -0.052 0.000 1.385 301 I CB -1.499 36.440 38.000 -0.101 0.000 1.064 301 I HN 0.114 nan 8.210 nan 0.000 0.414 302 T N 1.475 116.040 114.554 0.018 0.000 2.708 302 T HA -0.133 4.217 4.350 -0.000 0.000 0.266 302 T C 2.088 176.878 174.700 0.150 0.000 1.037 302 T CA 1.634 63.788 62.100 0.090 0.000 1.146 302 T CB -0.369 68.547 68.868 0.080 0.000 0.865 302 T HN 0.443 nan 8.240 nan 0.000 0.435 303 A N 1.564 124.426 122.820 0.070 0.000 1.908 303 A HA 0.051 4.371 4.320 -0.000 0.000 0.218 303 A C 2.645 180.263 177.584 0.057 0.000 1.181 303 A CA 2.024 54.089 52.037 0.046 0.000 0.627 303 A CB -1.156 17.850 19.000 0.010 0.000 0.818 303 A HN 0.528 nan 8.150 nan 0.000 0.445 304 A N -0.442 122.396 122.820 0.030 0.000 1.969 304 A HA 0.208 4.528 4.320 -0.000 0.000 0.218 304 A C 2.450 180.052 177.584 0.030 0.000 1.169 304 A CA 1.919 53.962 52.037 0.011 0.000 0.635 304 A CB -0.849 18.143 19.000 -0.013 0.000 0.810 304 A HN 1.034 nan 8.150 nan 0.000 0.445 305 A N -1.180 121.670 122.820 0.049 0.000 1.898 305 A HA -0.163 4.157 4.320 -0.000 0.000 0.216 305 A C 2.045 179.638 177.584 0.015 0.000 1.181 305 A CA 1.416 53.464 52.037 0.018 0.000 0.620 305 A CB -0.913 18.087 19.000 0.001 0.000 0.819 305 A HN 0.680 nan 8.150 nan 0.000 0.442 306 H N -1.307 117.784 119.070 0.034 0.000 2.387 306 H HA -0.108 4.448 4.556 -0.000 0.000 0.299 306 H C 2.109 177.477 175.328 0.068 0.000 1.090 306 H CA 1.759 57.863 56.048 0.093 0.000 1.332 306 H CB -0.083 29.743 29.762 0.106 0.000 1.386 306 H HN 0.433 nan 8.280 nan 0.000 0.516 307 L N 0.986 122.283 121.223 0.124 0.000 2.027 307 L HA -0.054 4.286 4.340 -0.000 0.000 0.206 307 L C 2.614 179.504 176.870 0.033 0.000 1.074 307 L CA 1.784 56.650 54.840 0.042 0.000 0.745 307 L CB -0.830 41.217 42.059 -0.020 0.000 0.898 307 L HN 0.129 nan 8.230 nan 0.000 0.433 308 A N -0.221 122.612 122.820 0.022 0.000 1.865 308 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 308 A C 2.464 180.063 177.584 0.025 0.000 1.191 308 A CA 2.148 54.193 52.037 0.013 0.000 0.623 308 A CB -1.377 17.625 19.000 0.004 0.000 0.826 308 A HN 0.590 nan 8.150 nan 0.000 0.444 309 A N -0.442 122.381 122.820 0.006 0.000 1.940 309 A HA 0.145 4.464 4.320 -0.000 0.000 0.219 309 A C 2.425 180.054 177.584 0.075 0.000 1.176 309 A CA 2.157 54.186 52.037 -0.013 0.000 0.631 309 A CB -0.851 18.057 19.000 -0.153 0.000 0.814 309 A HN 1.106 nan 8.150 nan 0.000 0.446 310 A N -1.785 121.104 122.820 0.115 0.000 2.016 310 A HA 0.073 4.393 4.320 -0.000 0.000 0.217 310 A C 1.151 178.819 177.584 0.139 0.000 1.162 310 A CA 0.525 52.668 52.037 0.176 0.000 0.662 310 A CB -0.019 19.093 19.000 0.186 0.000 0.812 310 A HN 0.452 nan 8.150 nan 0.000 0.450 311 Q N -0.210 119.627 119.800 0.062 0.000 2.314 311 Q HA 0.200 4.540 4.340 -0.000 0.000 0.259 311 Q C 0.440 176.368 176.000 -0.120 0.000 0.951 311 Q CA -0.214 55.572 55.803 -0.029 0.000 0.909 311 Q CB 1.812 30.530 28.738 -0.034 0.000 1.236 311 Q HN 0.569 nan 8.270 nan 0.000 0.444 312 K N 3.005 123.183 120.400 -0.371 0.000 2.097 312 K HA -0.196 4.124 4.320 -0.000 0.000 0.206 312 K C 1.081 177.515 176.600 -0.277 0.000 1.049 312 K CA 1.633 57.535 56.287 -0.642 0.000 0.933 312 K CB 0.262 32.108 32.500 -1.091 0.000 0.717 312 K HN 0.369 nan 8.250 nan 0.000 0.442 313 N N 0.579 119.167 118.700 -0.186 0.000 2.550 313 N HA -0.015 4.725 4.740 -0.000 0.000 0.186 313 N C -0.164 175.312 175.510 -0.058 0.000 1.110 313 N CA 0.315 53.304 53.050 -0.103 0.000 0.912 313 N CB 0.064 38.502 38.487 -0.081 0.000 0.968 313 N HN 0.177 nan 8.380 nan 0.000 0.448 314 I N 1.141 121.680 120.570 -0.051 0.000 2.256 314 I HA 0.050 4.220 4.170 -0.000 0.000 0.294 314 I C 0.920 177.035 176.117 -0.005 0.000 1.127 314 I CA -0.138 61.150 61.300 -0.020 0.000 1.247 314 I CB 0.589 38.581 38.000 -0.014 0.000 1.460 314 I HN 0.151 nan 8.210 nan 0.000 0.511 315 T N 2.129 116.683 114.554 0.001 0.000 3.107 315 T HA 0.264 4.614 4.350 -0.000 0.000 0.249 315 T C 0.837 175.553 174.700 0.027 0.000 1.096 315 T CA -0.015 62.095 62.100 0.017 0.000 1.012 315 T CB 0.207 69.083 68.868 0.014 0.000 0.977 315 T HN 0.415 nan 8.240 nan 0.000 0.527 316 R N -0.036 120.478 120.500 0.024 0.000 2.808 316 R HA 0.797 5.137 4.340 -0.000 0.000 0.272 316 R C -1.657 174.660 176.300 0.030 0.000 0.995 316 R CA -0.871 55.249 56.100 0.032 0.000 0.917 316 R CB 2.331 32.651 30.300 0.033 0.000 1.217 316 R HN 0.231 nan 8.270 nan 0.000 0.471 317 A N 0.882 123.725 122.820 0.039 0.000 2.455 317 A HA 0.431 4.751 4.320 -0.000 0.000 0.300 317 A C -1.561 176.050 177.584 0.046 0.000 1.040 317 A CA -0.528 51.530 52.037 0.035 0.000 0.697 317 A CB 1.671 20.692 19.000 0.035 0.000 1.265 317 A HN 0.670 nan 8.150 nan 0.000 0.407 318 D N 2.499 122.913 120.400 0.023 0.000 2.513 318 D HA 0.364 5.003 4.640 -0.000 0.000 0.295 318 D C -1.154 175.126 176.300 -0.033 0.000 1.202 318 D CA 0.064 54.073 54.000 0.015 0.000 0.849 318 D CB 0.002 40.810 40.800 0.013 0.000 1.116 318 D HN 0.343 nan 8.370 nan 0.000 0.502 319 L N 2.526 123.721 121.223 -0.048 0.000 2.603 319 L HA 0.360 4.700 4.340 -0.000 0.000 0.242 319 L C 0.219 176.893 176.870 -0.327 0.000 1.169 319 L CA -0.342 54.415 54.840 -0.138 0.000 1.029 319 L CB 0.851 42.855 42.059 -0.091 0.000 1.361 319 L HN 0.154 nan 8.230 nan 0.000 0.439 320 D N -0.175 119.993 120.400 -0.387 0.000 2.433 320 D HA 0.049 4.689 4.640 -0.000 0.000 0.211 320 D C 1.624 177.520 176.300 -0.673 0.000 1.114 320 D CA 0.269 53.827 54.000 -0.736 0.000 0.837 320 D CB 0.525 41.216 40.800 -0.180 0.000 0.984 320 D HN 0.229 nan 8.370 nan 0.000 0.505 321 A N 1.399 123.956 122.820 -0.439 0.000 1.927 321 A HA -0.247 4.073 4.320 -0.000 0.000 0.220 321 A C 2.333 179.749 177.584 -0.280 0.000 1.185 321 A CA 2.923 54.772 52.037 -0.313 0.000 0.639 321 A CB -1.468 17.401 19.000 -0.218 0.000 0.820 321 A HN 0.441 nan 8.150 nan 0.000 0.451 322 T N -3.585 110.760 114.554 -0.347 0.000 3.007 322 T HA -0.046 4.304 4.350 -0.000 0.000 0.270 322 T C 1.335 176.028 174.700 -0.013 0.000 1.107 322 T CA 1.160 63.153 62.100 -0.179 0.000 1.118 322 T CB -0.562 68.221 68.868 -0.140 0.000 0.889 322 T HN 0.247 nan 8.240 nan 0.000 0.506 323 F N 2.039 121.968 119.950 -0.036 0.000 2.407 323 F HA 0.351 4.878 4.527 -0.000 0.000 0.299 323 F C 2.463 178.234 175.800 -0.048 0.000 1.097 323 F CA -0.197 57.787 58.000 -0.027 0.000 1.422 323 F CB -1.066 37.913 39.000 -0.034 0.000 1.067 323 F HN 0.404 nan 8.300 nan 0.000 0.539 324 G N -0.306 108.538 108.800 0.074 0.000 2.986 324 G HA2 0.194 4.154 3.960 -0.000 0.000 0.213 324 G HA3 0.194 4.154 3.960 -0.000 0.000 0.213 324 G C 0.618 175.523 174.900 0.009 0.000 1.156 324 G CA -0.213 44.895 45.100 0.014 0.000 0.763 324 G HN 0.091 nan 8.290 nan 0.000 0.547 325 L N 0.878 122.108 121.223 0.011 0.000 2.410 325 L HA 0.229 4.569 4.340 -0.000 0.000 0.273 325 L C 1.572 178.455 176.870 0.022 0.000 1.152 325 L CA -0.448 54.397 54.840 0.007 0.000 0.855 325 L CB 1.397 43.455 42.059 -0.002 0.000 1.129 325 L HN 0.069 nan 8.230 nan 0.000 0.463 326 E N 1.165 121.374 120.200 0.016 0.000 2.285 326 E HA -0.047 4.303 4.350 -0.000 0.000 0.194 326 E C 0.348 176.959 176.600 0.018 0.000 0.997 326 E CA 0.594 57.005 56.400 0.019 0.000 0.845 326 E CB 0.429 30.139 29.700 0.016 0.000 0.782 326 E HN 0.653 nan 8.360 nan 0.000 0.491 327 T N -1.605 112.958 114.554 0.014 0.000 2.802 327 T HA 0.674 5.024 4.350 -0.000 0.000 0.311 327 T C -1.784 172.922 174.700 0.010 0.000 1.405 327 T CA -0.309 61.799 62.100 0.013 0.000 1.016 327 T CB 1.089 69.963 68.868 0.010 0.000 1.352 327 T HN 0.013 nan 8.240 nan 0.000 0.498 328 A N 3.368 126.194 122.820 0.010 0.000 2.289 328 A HA 0.639 4.959 4.320 -0.000 0.000 0.298 328 A C -1.224 176.362 177.584 0.004 0.000 1.208 328 A CA -1.277 50.764 52.037 0.006 0.000 0.845 328 A CB 0.388 19.391 19.000 0.005 0.000 1.125 328 A HN 0.726 nan 8.150 nan 0.000 0.517 329 P HA 0.075 nan 4.420 nan 0.000 0.236 329 P C 0.227 177.537 177.300 0.017 0.000 1.177 329 P CA 0.755 63.862 63.100 0.012 0.000 0.773 329 P CB 0.262 31.970 31.700 0.013 0.000 0.878 330 V N -1.656 118.255 119.914 -0.005 0.000 3.203 330 V HA 0.402 4.522 4.120 -0.000 0.000 0.305 330 V C -1.100 174.967 176.094 -0.045 0.000 1.361 330 V CA -0.572 61.711 62.300 -0.028 0.000 1.066 330 V CB 2.075 33.843 31.823 -0.092 0.000 1.085 330 V HN -0.157 nan 8.190 nan 0.000 0.456 331 T N 1.729 116.239 114.554 -0.073 0.000 2.902 331 T HA 0.738 5.088 4.350 -0.000 0.000 0.283 331 T C 0.078 174.725 174.700 -0.087 0.000 1.009 331 T CA 0.719 62.784 62.100 -0.059 0.000 1.051 331 T CB 0.980 69.825 68.868 -0.038 0.000 0.999 331 T HN 1.915 nan 8.240 nan 0.000 0.474 332 G N 1.187 109.957 108.800 -0.050 0.000 2.693 332 G HA2 0.335 4.294 3.960 -0.000 0.000 0.226 332 G HA3 0.335 4.294 3.960 -0.000 0.000 0.226 332 G C 0.323 175.204 174.900 -0.033 0.000 1.354 332 G CA -0.296 44.780 45.100 -0.041 0.000 0.873 332 G HN 1.929 nan 8.290 nan 0.000 0.562 333 G N -2.639 106.155 108.800 -0.009 0.000 2.698 333 G HA2 0.182 4.142 3.960 -0.000 0.000 0.233 333 G HA3 0.182 4.142 3.960 -0.000 0.000 0.233 333 G C 0.299 175.215 174.900 0.027 0.000 1.352 333 G CA 0.413 45.522 45.100 0.015 0.000 0.879 333 G HN 2.085 nan 8.290 nan 0.000 0.567 334 V N 1.312 121.244 119.914 0.029 0.000 2.485 334 V HA 0.390 4.510 4.120 -0.000 0.000 0.287 334 V C 1.517 177.633 176.094 0.038 0.000 1.022 334 V CA 0.960 63.279 62.300 0.031 0.000 1.067 334 V CB 0.725 32.554 31.823 0.011 0.000 0.967 334 V HN 1.340 nan 8.190 nan 0.000 0.479 335 S N 4.324 120.062 115.700 0.063 0.000 2.580 335 S HA 0.144 4.613 4.470 -0.000 0.000 0.266 335 S C 0.876 175.551 174.600 0.126 0.000 1.354 335 S CA -0.450 57.795 58.200 0.075 0.000 1.008 335 S CB 0.553 63.795 63.200 0.070 0.000 0.898 335 S HN 0.527 nan 8.310 nan 0.000 0.555 336 L N 1.855 123.146 121.223 0.114 0.000 2.492 336 L HA 0.297 4.637 4.340 -0.000 0.000 0.223 336 L C 1.369 178.377 176.870 0.230 0.000 1.132 336 L CA 0.780 55.715 54.840 0.159 0.000 0.850 336 L CB -0.791 41.323 42.059 0.092 0.000 0.966 336 L HN 0.755 nan 8.230 nan 0.000 0.454 337 E N 1.035 121.328 120.200 0.155 0.000 2.480 337 E HA 0.098 4.448 4.350 -0.000 0.000 0.258 337 E C -0.040 176.565 176.600 0.008 0.000 0.984 337 E CA -0.146 56.300 56.400 0.075 0.000 0.930 337 E CB 0.658 30.376 29.700 0.030 0.000 0.936 337 E HN 0.242 nan 8.360 nan 0.000 0.466 338 A N 6.147 128.856 122.820 -0.185 0.000 2.457 338 A HA 0.195 4.515 4.320 -0.000 0.000 0.298 338 A C -0.513 176.834 177.584 -0.394 0.000 1.288 338 A CA -0.114 51.513 52.037 -0.683 0.000 0.956 338 A CB -0.176 18.576 19.000 -0.413 0.000 1.135 338 A HN 0.566 nan 8.150 nan 0.000 0.535 339 K N 2.761 122.863 120.400 -0.498 0.000 2.527 339 K HA 0.558 4.877 4.320 -0.000 0.000 0.260 339 K C -2.906 173.357 176.600 -0.562 0.000 0.937 339 K CA -1.721 54.261 56.287 -0.508 0.000 0.826 339 K CB 2.298 34.650 32.500 -0.246 0.000 1.359 339 K HN 0.139 nan 8.250 nan 0.000 0.434 340 P HA -0.093 nan 4.420 nan 0.000 0.222 340 P C 0.174 177.396 177.300 -0.131 0.000 1.153 340 P CA 0.403 63.201 63.100 -0.503 0.000 0.798 340 P CB 0.268 31.579 31.700 -0.648 0.000 0.796 341 L N 1.320 122.451 121.223 -0.154 0.000 2.278 341 L HA 0.253 4.593 4.340 -0.000 0.000 0.287 341 L C -0.313 176.542 176.870 -0.025 0.000 1.072 341 L CA -0.350 54.444 54.840 -0.076 0.000 0.819 341 L CB -0.077 41.926 42.059 -0.095 0.000 1.176 341 L HN -0.177 nan 8.230 nan 0.000 0.435 342 L N 5.891 127.110 121.223 -0.005 0.000 2.297 342 L HA 0.442 4.782 4.340 -0.000 0.000 0.277 342 L C -0.140 176.698 176.870 -0.054 0.000 1.040 342 L CA -0.372 54.469 54.840 0.002 0.000 0.867 342 L CB 0.666 42.739 42.059 0.023 0.000 1.244 342 L HN 0.580 nan 8.230 nan 0.000 0.433 343 E N 4.403 124.569 120.200 -0.057 0.000 2.174 343 E HA 0.467 4.817 4.350 -0.000 0.000 0.282 343 E C -0.791 175.754 176.600 -0.092 0.000 0.992 343 E CA -0.564 55.781 56.400 -0.090 0.000 0.803 343 E CB 1.970 31.628 29.700 -0.069 0.000 1.090 343 E HN 0.459 nan 8.360 nan 0.000 0.396 344 L N 2.218 123.342 121.223 -0.165 0.000 2.334 344 L HA 0.438 4.778 4.340 -0.000 0.000 0.277 344 L C 0.938 177.799 176.870 -0.016 0.000 1.075 344 L CA -0.596 54.163 54.840 -0.134 0.000 0.804 344 L CB 0.971 42.807 42.059 -0.372 0.000 1.174 344 L HN 0.620 nan 8.230 nan 0.000 0.438 345 G N 0.558 109.410 108.800 0.088 0.000 2.543 345 G HA2 0.229 4.189 3.960 -0.000 0.000 0.267 345 G HA3 0.229 4.189 3.960 -0.000 0.000 0.267 345 G C 0.320 175.338 174.900 0.198 0.000 1.406 345 G CA -0.273 44.893 45.100 0.109 0.000 1.048 345 G HN 0.634 nan 8.290 nan 0.000 0.548 346 E N -0.170 120.112 120.200 0.136 0.000 2.474 346 E HA 0.222 4.571 4.350 -0.000 0.000 0.195 346 E C 1.273 177.924 176.600 0.086 0.000 1.039 346 E CA -0.137 56.337 56.400 0.123 0.000 0.881 346 E CB 0.336 30.085 29.700 0.082 0.000 0.970 346 E HN 0.454 nan 8.360 nan 0.000 0.486 347 A N 1.517 124.391 122.820 0.091 0.000 2.498 347 A HA 0.381 4.701 4.320 -0.000 0.000 0.239 347 A C 0.592 178.207 177.584 0.052 0.000 1.068 347 A CA 0.280 52.353 52.037 0.061 0.000 0.766 347 A CB 0.255 19.289 19.000 0.056 0.000 1.003 347 A HN 0.176 nan 8.150 nan 0.000 0.497 348 A N 1.968 124.801 122.820 0.022 0.000 2.445 348 A HA 0.574 4.894 4.320 -0.000 0.000 0.242 348 A C 1.526 179.100 177.584 -0.016 0.000 1.075 348 A CA 0.765 52.803 52.037 0.002 0.000 0.777 348 A CB -0.671 18.331 19.000 0.004 0.000 1.013 348 A HN 2.904 nan 8.150 nan 0.000 0.493 349 G N -0.020 108.751 108.800 -0.048 0.000 2.583 349 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.292 349 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.292 349 G C 0.717 175.498 174.900 -0.197 0.000 1.203 349 G CA 0.580 45.625 45.100 -0.093 0.000 0.987 349 G HN 1.165 nan 8.290 nan 0.000 0.554 350 L N 2.145 123.272 121.223 -0.160 0.000 2.509 350 L HA 0.386 4.726 4.340 -0.000 0.000 0.222 350 L C 2.284 179.132 176.870 -0.037 0.000 1.123 350 L CA 0.932 55.661 54.840 -0.185 0.000 0.856 350 L CB -0.275 41.721 42.059 -0.105 0.000 0.985 350 L HN 1.978 nan 8.230 nan 0.000 0.456 351 G N 1.331 110.115 108.800 -0.027 0.000 2.198 351 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.260 351 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.260 351 G C 0.069 174.929 174.900 -0.066 0.000 1.025 351 G CA 0.104 45.200 45.100 -0.007 0.000 0.769 351 G HN 0.308 nan 8.290 nan 0.000 0.507 352 I N 0.795 121.277 120.570 -0.146 0.000 2.562 352 I HA 0.659 4.829 4.170 -0.000 0.000 0.301 352 I C 0.537 176.340 176.117 -0.522 0.000 1.003 352 I CA -0.308 60.803 61.300 -0.315 0.000 1.127 352 I CB 2.121 39.887 38.000 -0.389 0.000 1.304 352 I HN 0.383 nan 8.210 nan 0.000 0.446 353 S N 2.581 117.973 115.700 -0.513 0.000 2.579 353 S HA 0.492 4.962 4.470 -0.000 0.000 0.272 353 S C -0.499 173.935 174.600 -0.276 0.000 1.141 353 S CA -0.948 56.990 58.200 -0.435 0.000 0.843 353 S CB 1.057 64.159 63.200 -0.165 0.000 1.122 353 S HN 0.669 nan 8.310 nan 0.000 0.468 354 H N 0.000 119.065 119.070 -0.008 0.000 2.539 354 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 354 H CA 0.000 56.082 56.048 0.057 0.000 1.023 354 H CB 0.000 29.819 29.762 0.095 0.000 1.292 354 H HN 0.000 nan 8.280 nan 0.000 0.496