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 2c9j_1_F DATA FIRST_RESID 7 DATA SEQUENCE NLSVSVYMKG NVNNHEFEYD GIGGGDPNSG QFSLKTKLRG GKPLPFSYDI DATA SEQUENCE ITMGFXXXFR AFTKYPEGIA DYFKGSFPEA FQWNRRIEFE DGGVINMSSD DATA SEQUENCE ITYKDKVLHG DVWALGVNFP PNGPVMKNEI VMEEPAEETL TAKNGVLVGF DATA SEQUENCE CPKAYLLKDG SYYYGHMTTF YRSKKSGQPL PGFHFIKHRL VKTKVEPGFK DATA SEQUENCE MVEQAEYATA HVCDLPKP 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 7 N HA 0.000 nan 4.740 nan 0.000 0.220 7 N C 0.000 175.570 175.510 0.100 0.000 1.280 7 N CA 0.000 53.103 53.050 0.089 0.000 0.885 7 N CB 0.000 38.544 38.487 0.094 0.000 1.341 8 L N 2.112 123.437 121.223 0.171 0.000 2.404 8 L HA 0.552 4.892 4.340 0.000 0.000 0.272 8 L C -0.660 176.387 176.870 0.295 0.000 0.980 8 L CA -0.175 54.786 54.840 0.201 0.000 0.836 8 L CB 1.609 43.706 42.059 0.063 0.000 1.238 8 L HN 0.456 nan 8.230 nan 0.000 0.408 9 S N 3.287 119.128 115.700 0.236 0.000 2.548 9 S HA 0.662 5.132 4.470 0.000 0.000 0.277 9 S C -0.391 174.325 174.600 0.194 0.000 1.315 9 S CA -0.424 57.893 58.200 0.194 0.000 1.050 9 S CB 1.064 64.358 63.200 0.156 0.000 0.918 9 S HN 0.454 nan 8.310 nan 0.000 0.497 10 V N 3.143 123.130 119.914 0.121 0.000 2.604 10 V HA 0.700 4.820 4.120 0.000 0.000 0.305 10 V C -0.117 176.021 176.094 0.074 0.000 1.043 10 V CA -0.733 61.573 62.300 0.011 0.000 0.888 10 V CB 2.010 33.709 31.823 -0.206 0.000 0.995 10 V HN 0.969 nan 8.190 nan 0.000 0.429 11 S N 2.989 118.776 115.700 0.144 0.000 2.599 11 S HA 0.913 5.383 4.470 0.000 0.000 0.294 11 S C -1.048 173.701 174.600 0.248 0.000 1.094 11 S CA -0.844 57.517 58.200 0.268 0.000 0.931 11 S CB 2.179 65.623 63.200 0.406 0.000 1.093 11 S HN 0.949 nan 8.310 nan 0.000 0.488 12 V N 1.840 121.923 119.914 0.281 0.000 2.932 12 V HA 0.722 4.843 4.120 0.000 0.000 0.307 12 V C -2.369 173.950 176.094 0.375 0.000 1.147 12 V CA -0.644 61.804 62.300 0.247 0.000 0.951 12 V CB 2.162 34.321 31.823 0.560 0.000 1.031 12 V HN 1.074 nan 8.190 nan 0.000 0.426 13 Y N 6.547 126.945 120.300 0.164 0.000 2.391 13 Y HA 0.783 5.334 4.550 0.000 0.000 0.341 13 Y C -0.708 175.301 175.900 0.182 0.000 0.965 13 Y CA -0.889 57.361 58.100 0.250 0.000 1.067 13 Y CB 2.093 40.711 38.460 0.263 0.000 1.199 13 Y HN 0.781 nan 8.280 nan 0.000 0.450 14 M N 7.945 127.261 119.600 -0.474 0.000 2.259 14 M HA 0.438 4.918 4.480 0.000 0.000 0.304 14 M C -1.819 173.974 176.300 -0.844 0.000 1.019 14 M CA -0.732 54.272 55.300 -0.493 0.000 0.922 14 M CB 1.285 33.795 32.600 -0.151 0.000 1.600 14 M HN 0.782 nan 8.290 nan 0.000 0.433 15 K N 3.407 123.314 120.400 -0.822 0.000 2.206 15 K HA 0.874 5.195 4.320 0.000 0.000 0.264 15 K C -0.561 175.625 176.600 -0.689 0.000 0.967 15 K CA -0.811 55.058 56.287 -0.698 0.000 0.844 15 K CB 1.936 34.110 32.500 -0.542 0.000 1.099 15 K HN 0.701 nan 8.250 nan 0.000 0.441 16 G N 1.165 109.341 108.800 -1.040 0.000 2.642 16 G HA2 0.369 4.329 3.960 0.000 0.000 0.293 16 G HA3 0.369 4.329 3.960 0.000 0.000 0.293 16 G C -1.664 172.792 174.900 -0.741 0.000 1.341 16 G CA -0.737 43.705 45.100 -1.096 0.000 0.916 16 G HN 0.605 nan 8.290 nan 0.000 0.474 17 N N -0.009 118.583 118.700 -0.181 0.000 2.549 17 N HA 0.396 5.136 4.740 0.000 0.000 0.290 17 N C -1.767 173.824 175.510 0.135 0.000 1.122 17 N CA -0.240 52.839 53.050 0.049 0.000 0.885 17 N CB 2.155 40.637 38.487 -0.009 0.000 1.455 17 N HN 0.267 nan 8.380 nan 0.000 0.521 18 V N 3.749 123.760 119.914 0.162 0.000 2.444 18 V HA 0.364 4.485 4.120 0.000 0.000 0.294 18 V C 0.099 176.212 176.094 0.031 0.000 1.022 18 V CA -0.738 61.505 62.300 -0.094 0.000 0.850 18 V CB 1.213 32.504 31.823 -0.887 0.000 0.992 18 V HN 0.767 nan 8.190 nan 0.000 0.426 19 N N 4.941 123.700 118.700 0.098 0.000 2.707 19 N HA -0.219 4.521 4.740 0.000 0.000 0.253 19 N C 0.657 176.181 175.510 0.023 0.000 0.998 19 N CA 1.151 54.276 53.050 0.124 0.000 0.751 19 N CB -0.954 37.648 38.487 0.192 0.000 0.920 19 N HN 0.885 nan 8.380 nan 0.000 0.539 20 N N -2.976 115.724 118.700 -0.001 0.000 2.828 20 N HA -0.241 4.499 4.740 0.000 0.000 0.248 20 N C -0.930 174.499 175.510 -0.134 0.000 1.044 20 N CA 1.020 54.023 53.050 -0.079 0.000 0.851 20 N CB -1.339 37.074 38.487 -0.124 0.000 1.136 20 N HN 0.668 nan 8.380 nan 0.000 0.572 21 H N 1.239 120.376 119.070 0.113 0.000 2.640 21 H HA 0.326 4.882 4.556 0.000 0.000 0.297 21 H C 0.196 175.692 175.328 0.281 0.000 1.073 21 H CA -0.165 55.997 56.048 0.190 0.000 1.305 21 H CB 0.804 30.717 29.762 0.252 0.000 1.404 21 H HN 0.082 nan 8.280 nan 0.000 0.459 22 E N 3.655 124.028 120.200 0.288 0.000 2.301 22 E HA 0.353 4.704 4.350 0.000 0.000 0.275 22 E C -0.764 176.021 176.600 0.309 0.000 1.030 22 E CA -0.564 55.946 56.400 0.184 0.000 0.852 22 E CB 1.267 30.995 29.700 0.047 0.000 1.060 22 E HN 0.479 nan 8.360 nan 0.000 0.401 23 F N -0.930 119.078 119.950 0.098 0.000 2.713 23 F HA 0.572 5.099 4.527 0.000 0.000 0.311 23 F C -1.217 174.593 175.800 0.017 0.000 1.141 23 F CA -1.037 57.002 58.000 0.065 0.000 0.939 23 F CB 1.417 40.504 39.000 0.144 0.000 1.325 23 F HN 0.234 nan 8.300 nan 0.000 0.453 24 E N 0.748 120.986 120.200 0.064 0.000 2.331 24 E HA 0.468 4.818 4.350 0.000 0.000 0.275 24 E C -2.145 174.483 176.600 0.046 0.000 0.895 24 E CA -0.862 55.522 56.400 -0.027 0.000 0.753 24 E CB 3.055 32.770 29.700 0.025 0.000 1.216 24 E HN 0.634 nan 8.360 nan 0.000 0.434 25 Y N 0.613 121.032 120.300 0.198 0.000 2.485 25 Y HA 0.325 4.875 4.550 0.000 0.000 0.345 25 Y C -0.328 175.741 175.900 0.282 0.000 0.998 25 Y CA -0.719 57.560 58.100 0.298 0.000 1.059 25 Y CB 1.846 40.611 38.460 0.508 0.000 1.234 25 Y HN 0.382 nan 8.280 nan 0.000 0.461 26 D N 1.161 121.817 120.400 0.428 0.000 2.248 26 D HA 0.556 5.196 4.640 0.000 0.000 0.246 26 D C -0.469 176.000 176.300 0.282 0.000 1.027 26 D CA -0.309 53.922 54.000 0.385 0.000 0.853 26 D CB 2.361 43.343 40.800 0.303 0.000 1.243 26 D HN 0.770 nan 8.370 nan 0.000 0.462 27 G N 0.506 109.464 108.800 0.264 0.000 2.612 27 G HA2 0.712 4.672 3.960 0.000 0.000 0.298 27 G HA3 0.712 4.672 3.960 0.000 0.000 0.298 27 G C -0.991 174.007 174.900 0.163 0.000 1.336 27 G CA -0.484 44.704 45.100 0.147 0.000 0.953 27 G HN 0.418 nan 8.290 nan 0.000 0.482 28 I N 0.313 120.943 120.570 0.100 0.000 2.722 28 I HA 0.786 4.956 4.170 0.000 0.000 0.295 28 I C 0.501 176.653 176.117 0.057 0.000 1.161 28 I CA -0.465 60.892 61.300 0.096 0.000 1.032 28 I CB 2.514 40.568 38.000 0.089 0.000 1.244 28 I HN 0.956 nan 8.210 nan 0.000 0.421 29 G N 2.767 111.604 108.800 0.062 0.000 2.498 29 G HA2 0.665 4.625 3.960 0.000 0.000 0.181 29 G HA3 0.665 4.625 3.960 0.000 0.000 0.181 29 G C -0.618 174.326 174.900 0.074 0.000 1.169 29 G CA 0.230 45.358 45.100 0.047 0.000 0.992 29 G HN 1.239 nan 8.290 nan 0.000 0.490 30 G N -2.360 106.489 108.800 0.082 0.000 2.320 30 G HA2 0.717 4.677 3.960 0.000 0.000 0.274 30 G HA3 0.717 4.677 3.960 0.000 0.000 0.274 30 G C 0.090 175.077 174.900 0.146 0.000 1.324 30 G CA 1.181 46.346 45.100 0.109 0.000 0.957 30 G HN 2.681 nan 8.290 nan 0.000 0.481 31 G N -1.208 107.767 108.800 0.292 0.000 2.344 31 G HA2 0.509 4.469 3.960 0.000 0.000 0.282 31 G HA3 0.509 4.469 3.960 0.000 0.000 0.282 31 G C -2.070 173.089 174.900 0.431 0.000 1.281 31 G CA 0.473 45.770 45.100 0.329 0.000 0.877 31 G HN 1.142 nan 8.290 nan 0.000 0.494 32 D N 1.085 121.673 120.400 0.314 0.000 2.347 32 D HA 0.449 5.089 4.640 0.000 0.000 0.235 32 D C -0.817 175.585 176.300 0.169 0.000 1.149 32 D CA -2.162 51.946 54.000 0.180 0.000 0.850 32 D CB 1.912 42.770 40.800 0.097 0.000 1.061 32 D HN 0.021 nan 8.370 nan 0.000 0.487 33 P HA -0.106 nan 4.420 nan 0.000 0.220 33 P C 0.691 177.884 177.300 -0.179 0.000 1.148 33 P CA 0.653 63.451 63.100 -0.503 0.000 0.803 33 P CB 0.477 31.626 31.700 -0.918 0.000 0.782 34 N N 0.189 118.822 118.700 -0.111 0.000 2.396 34 N HA -0.075 4.665 4.740 0.000 0.000 0.180 34 N C 1.827 177.344 175.510 0.011 0.000 1.028 34 N CA 1.440 54.461 53.050 -0.049 0.000 0.893 34 N CB -0.490 37.962 38.487 -0.058 0.000 0.967 34 N HN 0.303 nan 8.380 nan 0.000 0.440 35 S N -0.289 115.435 115.700 0.040 0.000 2.489 35 S HA 0.103 4.573 4.470 0.000 0.000 0.228 35 S C 1.565 176.211 174.600 0.076 0.000 0.995 35 S CA 0.766 58.994 58.200 0.047 0.000 0.934 35 S CB -0.190 63.042 63.200 0.054 0.000 0.771 35 S HN 0.376 nan 8.310 nan 0.000 0.522 36 G N 0.684 109.575 108.800 0.151 0.000 2.168 36 G HA2 -0.245 3.715 3.960 0.000 0.000 0.257 36 G HA3 -0.245 3.715 3.960 0.000 0.000 0.257 36 G C -0.258 174.842 174.900 0.334 0.000 0.997 36 G CA 0.397 45.630 45.100 0.223 0.000 0.708 36 G HN 0.654 nan 8.290 nan 0.000 0.520 37 Q N -0.777 119.233 119.800 0.350 0.000 2.330 37 Q HA 0.701 5.041 4.340 0.000 0.000 0.269 37 Q C -0.297 176.010 176.000 0.512 0.000 1.022 37 Q CA -0.817 55.229 55.803 0.405 0.000 0.796 37 Q CB 1.861 30.632 28.738 0.055 0.000 1.271 37 Q HN 0.740 nan 8.270 nan 0.000 0.450 38 F N -0.966 119.071 119.950 0.144 0.000 2.686 38 F HA 0.807 5.335 4.527 0.000 0.000 0.311 38 F C -1.116 174.653 175.800 -0.052 0.000 1.128 38 F CA -0.998 56.944 58.000 -0.097 0.000 0.946 38 F CB 1.505 40.069 39.000 -0.728 0.000 1.336 38 F HN 0.437 nan 8.300 nan 0.000 0.457 39 S N 1.953 117.513 115.700 -0.235 0.000 2.569 39 S HA 0.873 5.343 4.470 0.000 0.000 0.280 39 S C -1.675 172.781 174.600 -0.240 0.000 1.111 39 S CA -0.791 57.234 58.200 -0.291 0.000 0.887 39 S CB 2.099 65.237 63.200 -0.103 0.000 1.095 39 S HN 0.900 nan 8.310 nan 0.000 0.476 40 L N 1.131 122.217 121.223 -0.229 0.000 2.409 40 L HA 0.623 4.963 4.340 0.000 0.000 0.262 40 L C -0.660 176.143 176.870 -0.112 0.000 0.992 40 L CA -0.751 54.012 54.840 -0.128 0.000 0.817 40 L CB 2.516 44.513 42.059 -0.103 0.000 1.350 40 L HN 0.775 nan 8.230 nan 0.000 0.411 41 K N 1.646 122.003 120.400 -0.071 0.000 2.307 41 K HA 0.531 4.851 4.320 0.000 0.000 0.263 41 K C -0.724 175.830 176.600 -0.077 0.000 0.973 41 K CA -0.346 55.897 56.287 -0.074 0.000 0.846 41 K CB 1.516 33.997 32.500 -0.033 0.000 1.100 41 K HN 0.703 nan 8.250 nan 0.000 0.438 42 T N 1.059 115.528 114.554 -0.141 0.000 2.895 42 T HA 0.496 4.846 4.350 0.000 0.000 0.283 42 T C -0.587 174.164 174.700 0.085 0.000 1.014 42 T CA -0.929 61.101 62.100 -0.116 0.000 1.037 42 T CB 1.483 70.029 68.868 -0.537 0.000 1.006 42 T HN 0.492 nan 8.240 nan 0.000 0.468 43 K N 1.745 122.285 120.400 0.233 0.000 2.471 43 K HA 0.446 4.766 4.320 0.000 0.000 0.252 43 K C -1.218 175.472 176.600 0.151 0.000 0.938 43 K CA -1.020 55.380 56.287 0.188 0.000 0.796 43 K CB 2.325 34.883 32.500 0.097 0.000 1.161 43 K HN 0.475 nan 8.250 nan 0.000 0.425 44 L N 4.059 125.243 121.223 -0.065 0.000 2.410 44 L HA 0.133 4.473 4.340 0.000 0.000 0.273 44 L C 0.084 176.850 176.870 -0.173 0.000 1.144 44 L CA 0.429 54.988 54.840 -0.469 0.000 0.863 44 L CB 0.196 42.013 42.059 -0.403 0.000 1.140 44 L HN 0.477 nan 8.230 nan 0.000 0.463 45 R N 3.948 124.368 120.500 -0.132 0.000 2.577 45 R HA 0.655 4.995 4.340 0.000 0.000 0.269 45 R C 0.472 176.756 176.300 -0.026 0.000 1.084 45 R CA -0.015 56.073 56.100 -0.019 0.000 1.163 45 R CB 0.130 30.462 30.300 0.053 0.000 1.100 45 R HN 0.966 nan 8.270 nan 0.000 0.547 46 G N -0.359 108.441 108.800 -0.000 0.000 2.681 46 G HA2 -0.202 3.758 3.960 0.000 0.000 0.220 46 G HA3 -0.202 3.758 3.960 0.000 0.000 0.220 46 G C 0.225 175.123 174.900 -0.004 0.000 1.353 46 G CA -0.306 44.797 45.100 0.005 0.000 0.872 46 G HN 0.788 nan 8.290 nan 0.000 0.557 47 G N -0.613 108.189 108.800 0.003 0.000 3.735 47 G HA2 0.520 4.480 3.960 0.000 0.000 0.283 47 G HA3 0.520 4.480 3.960 0.000 0.000 0.283 47 G C 0.272 175.172 174.900 -0.001 0.000 1.007 47 G CA 0.474 45.573 45.100 -0.001 0.000 0.821 47 G HN 0.558 nan 8.290 nan 0.000 0.505 48 K N 1.326 121.728 120.400 0.004 0.000 2.270 48 K HA 0.437 4.757 4.320 0.000 0.000 0.255 48 K C -2.653 173.939 176.600 -0.013 0.000 0.936 48 K CA -1.658 54.633 56.287 0.007 0.000 0.809 48 K CB 2.323 34.847 32.500 0.040 0.000 1.131 48 K HN -0.068 nan 8.250 nan 0.000 0.427 49 P HA -0.008 nan 4.420 nan 0.000 0.269 49 P C -0.826 176.444 177.300 -0.052 0.000 1.215 49 P CA -0.560 62.512 63.100 -0.047 0.000 0.780 49 P CB 0.431 32.092 31.700 -0.065 0.000 0.898 50 L N 4.916 126.102 121.223 -0.061 0.000 2.360 50 L HA 0.299 4.639 4.340 0.000 0.000 0.276 50 L C -1.837 174.887 176.870 -0.243 0.000 1.121 50 L CA -1.210 53.526 54.840 -0.174 0.000 0.845 50 L CB 0.549 42.480 42.059 -0.214 0.000 1.143 50 L HN 0.335 nan 8.230 nan 0.000 0.452 51 P HA 0.186 nan 4.420 nan 0.000 0.269 51 P C -1.075 176.140 177.300 -0.141 0.000 1.478 51 P CA 0.089 63.063 63.100 -0.209 0.000 1.045 51 P CB -0.222 31.262 31.700 -0.360 0.000 1.512 52 F N -3.694 116.134 119.950 -0.204 0.000 2.779 52 F HA 0.598 5.125 4.527 0.000 0.000 0.316 52 F C -0.573 175.109 175.800 -0.196 0.000 1.164 52 F CA -1.702 56.154 58.000 -0.240 0.000 0.924 52 F CB 0.443 39.234 39.000 -0.347 0.000 1.348 52 F HN -0.386 nan 8.300 nan 0.000 0.467 53 S N 0.962 116.613 115.700 -0.082 0.000 2.481 53 S HA 0.052 4.522 4.470 0.000 0.000 0.282 53 S C 0.601 174.923 174.600 -0.465 0.000 1.243 53 S CA -0.247 57.811 58.200 -0.236 0.000 1.078 53 S CB -0.371 62.718 63.200 -0.185 0.000 0.916 53 S HN 0.761 nan 8.310 nan 0.000 0.495 54 Y N 4.425 123.979 120.300 -1.243 0.000 2.403 54 Y HA -0.140 4.410 4.550 0.000 0.000 0.291 54 Y C 1.350 176.956 175.900 -0.489 0.000 1.143 54 Y CA 2.069 59.524 58.100 -1.075 0.000 1.257 54 Y CB -0.146 37.259 38.460 -1.758 0.000 0.984 54 Y HN 0.762 nan 8.280 nan 0.000 0.550 55 D N 0.565 120.826 120.400 -0.231 0.000 2.221 55 D HA -0.203 4.437 4.640 0.000 0.000 0.204 55 D C 1.985 178.292 176.300 0.013 0.000 0.982 55 D CA 1.780 55.779 54.000 -0.002 0.000 0.857 55 D CB -0.339 40.531 40.800 0.116 0.000 0.934 55 D HN 0.709 nan 8.370 nan 0.000 0.475 56 I N -1.329 119.173 120.570 -0.113 0.000 3.291 56 I HA 0.039 4.209 4.170 0.000 0.000 0.279 56 I C 1.496 177.633 176.117 0.032 0.000 1.294 56 I CA 0.593 61.893 61.300 -0.000 0.000 1.428 56 I CB -0.271 37.649 38.000 -0.133 0.000 1.070 56 I HN 0.024 nan 8.210 nan 0.000 0.478 57 I N -1.296 119.191 120.570 -0.139 0.000 4.082 57 I HA 0.190 4.360 4.170 0.000 0.000 0.337 57 I C 2.003 177.940 176.117 -0.299 0.000 1.352 57 I CA 0.433 61.605 61.300 -0.214 0.000 1.097 57 I CB -0.422 37.435 38.000 -0.237 0.000 1.048 57 I HN 0.102 nan 8.210 nan 0.000 0.393 58 T N -0.405 114.033 114.554 -0.194 0.000 2.759 58 T HA -0.129 4.221 4.350 0.000 0.000 0.269 58 T C 1.673 176.414 174.700 0.068 0.000 1.042 58 T CA 1.638 63.743 62.100 0.007 0.000 1.140 58 T CB -0.484 68.434 68.868 0.083 0.000 0.864 58 T HN 0.423 nan 8.240 nan 0.000 0.455 59 M N 0.906 120.504 119.600 -0.004 0.000 2.562 59 M HA 0.223 4.703 4.480 0.000 0.000 0.257 59 M C 2.640 178.906 176.300 -0.057 0.000 1.099 59 M CA 0.798 56.072 55.300 -0.044 0.000 1.099 59 M CB -0.310 32.219 32.600 -0.118 0.000 1.427 59 M HN 0.498 nan 8.290 nan 0.000 0.489 60 G N 0.714 109.469 108.800 -0.075 0.000 2.408 60 G HA2 -0.065 3.895 3.960 0.000 0.000 0.217 60 G HA3 -0.065 3.895 3.960 0.000 0.000 0.217 60 G C 0.556 175.409 174.900 -0.077 0.000 1.150 60 G CA 0.203 45.293 45.100 -0.016 0.000 0.776 60 G HN 0.263 nan 8.290 nan 0.000 0.542 66 R N 0.981 121.693 120.500 0.353 0.000 2.341 66 R HA 0.016 4.356 4.340 0.000 0.000 0.213 66 R C 1.901 178.107 176.300 -0.157 0.000 1.082 66 R CA 0.875 56.794 56.100 -0.302 0.000 1.017 66 R CB -0.167 29.100 30.300 -1.721 0.000 0.860 66 R HN 0.687 nan 8.270 nan 0.000 0.473 67 A N 0.424 123.412 122.820 0.280 0.000 1.978 67 A HA -0.128 4.192 4.320 0.000 0.000 0.220 67 A C 0.715 178.190 177.584 -0.180 0.000 1.170 67 A CA 0.898 53.027 52.037 0.153 0.000 0.636 67 A CB -0.374 18.805 19.000 0.298 0.000 0.810 67 A HN 0.160 nan 8.150 nan 0.000 0.448 68 F N 1.327 121.248 119.950 -0.048 0.000 2.541 68 F HA 0.365 4.892 4.527 0.000 0.000 0.351 68 F C 0.131 175.968 175.800 0.061 0.000 1.209 68 F CA 0.355 58.297 58.000 -0.096 0.000 1.277 68 F CB 0.241 38.963 39.000 -0.464 0.000 1.632 68 F HN -0.153 nan 8.300 nan 0.000 0.619 69 T N 1.105 115.769 114.554 0.184 0.000 3.032 69 T HA 0.187 4.537 4.350 0.000 0.000 0.312 69 T C -0.672 174.124 174.700 0.159 0.000 1.078 69 T CA -1.097 61.105 62.100 0.170 0.000 1.028 69 T CB 1.861 70.857 68.868 0.213 0.000 1.091 69 T HN 0.229 nan 8.240 nan 0.000 0.457 70 K N 2.656 123.091 120.400 0.058 0.000 2.338 70 K HA 0.278 4.598 4.320 0.000 0.000 0.290 70 K C -1.285 175.292 176.600 -0.039 0.000 1.069 70 K CA -0.220 56.088 56.287 0.035 0.000 0.941 70 K CB 0.225 32.728 32.500 0.004 0.000 1.023 70 K HN 0.547 nan 8.250 nan 0.000 0.477 71 Y N 5.790 126.083 120.300 -0.012 0.000 2.331 71 Y HA 0.259 4.809 4.550 0.000 0.000 0.338 71 Y C -1.647 174.233 175.900 -0.033 0.000 0.976 71 Y CA -2.036 56.047 58.100 -0.029 0.000 1.137 71 Y CB 1.060 39.488 38.460 -0.054 0.000 1.172 71 Y HN 0.626 nan 8.280 nan 0.000 0.478 72 P HA 0.083 nan 4.420 nan 0.000 0.274 72 P C 0.272 177.606 177.300 0.057 0.000 1.237 72 P CA -0.171 62.956 63.100 0.045 0.000 0.793 72 P CB 1.177 32.892 31.700 0.024 0.000 0.977 73 E N 1.012 121.230 120.200 0.030 0.000 2.171 73 E HA -0.165 4.185 4.350 0.000 0.000 0.197 73 E C 1.938 178.546 176.600 0.013 0.000 0.997 73 E CA 1.598 58.007 56.400 0.016 0.000 0.810 73 E CB -0.573 29.131 29.700 0.006 0.000 0.738 73 E HN 0.728 nan 8.360 nan 0.000 0.467 74 G N 0.284 109.096 108.800 0.020 0.000 2.679 74 G HA2 -0.016 3.944 3.960 0.000 0.000 0.212 74 G HA3 -0.016 3.944 3.960 0.000 0.000 0.212 74 G C 0.662 175.568 174.900 0.010 0.000 1.137 74 G CA 0.089 45.199 45.100 0.017 0.000 0.787 74 G HN 0.054 nan 8.290 nan 0.000 0.534 75 I N 0.793 121.372 120.570 0.016 0.000 2.436 75 I HA 0.463 4.633 4.170 0.000 0.000 0.289 75 I C 0.280 176.374 176.117 -0.039 0.000 1.010 75 I CA -1.184 60.105 61.300 -0.019 0.000 1.098 75 I CB 2.127 40.102 38.000 -0.041 0.000 1.266 75 I HN -0.032 nan 8.210 nan 0.000 0.434 76 A N 4.079 126.821 122.820 -0.130 0.000 2.524 76 A HA 0.063 4.383 4.320 0.000 0.000 0.250 76 A C -0.071 177.256 177.584 -0.427 0.000 1.078 76 A CA 0.110 52.027 52.037 -0.201 0.000 0.761 76 A CB -0.025 18.885 19.000 -0.150 0.000 1.012 76 A HN 0.714 nan 8.150 nan 0.000 0.500 77 D N 2.343 122.411 120.400 -0.554 0.000 2.479 77 D HA 0.130 4.770 4.640 0.000 0.000 0.218 77 D C 0.561 176.506 176.300 -0.590 0.000 1.131 77 D CA -0.251 53.151 54.000 -0.998 0.000 0.916 77 D CB 0.032 40.356 40.800 -0.793 0.000 1.022 77 D HN 0.554 nan 8.370 nan 0.000 0.515 78 Y N 3.873 123.679 120.300 -0.823 0.000 2.274 78 Y HA -0.156 4.394 4.550 0.000 0.000 0.290 78 Y C 1.132 176.603 175.900 -0.715 0.000 1.145 78 Y CA 1.531 59.175 58.100 -0.759 0.000 1.203 78 Y CB -0.186 37.687 38.460 -0.978 0.000 0.984 78 Y HN 0.355 nan 8.280 nan 0.000 0.533 79 F N -0.052 119.653 119.950 -0.409 0.000 2.098 79 F HA -0.081 4.447 4.527 0.000 0.000 0.294 79 F C 2.320 178.060 175.800 -0.101 0.000 1.107 79 F CA 1.405 59.114 58.000 -0.485 0.000 1.234 79 F CB -0.497 38.205 39.000 -0.497 0.000 1.002 79 F HN -0.242 nan 8.300 nan 0.000 0.472 80 K N 0.284 120.672 120.400 -0.020 0.000 2.148 80 K HA -0.044 4.276 4.320 0.000 0.000 0.204 80 K C 2.304 178.877 176.600 -0.044 0.000 1.050 80 K CA 1.002 57.214 56.287 -0.125 0.000 0.942 80 K CB -0.715 31.616 32.500 -0.282 0.000 0.724 80 K HN 0.353 nan 8.250 nan 0.000 0.446 81 G N 1.133 109.857 108.800 -0.127 0.000 2.498 81 G HA2 -0.225 3.735 3.960 0.000 0.000 0.219 81 G HA3 -0.225 3.735 3.960 0.000 0.000 0.219 81 G C 1.440 176.299 174.900 -0.069 0.000 1.119 81 G CA 0.997 46.028 45.100 -0.114 0.000 0.766 81 G HN 0.392 nan 8.290 nan 0.000 0.552 82 S N -0.468 115.211 115.700 -0.037 0.000 2.527 82 S HA 0.256 4.726 4.470 0.000 0.000 0.222 82 S C 0.494 175.136 174.600 0.071 0.000 0.985 82 S CA -0.520 57.650 58.200 -0.050 0.000 0.921 82 S CB -0.207 62.933 63.200 -0.099 0.000 0.772 82 S HN 0.013 nan 8.310 nan 0.000 0.529 83 F N 3.429 123.355 119.950 -0.039 0.000 2.472 83 F HA 0.403 4.930 4.527 0.000 0.000 0.364 83 F C -1.498 174.306 175.800 0.006 0.000 1.090 83 F CA -1.829 56.163 58.000 -0.013 0.000 1.188 83 F CB 1.347 40.283 39.000 -0.107 0.000 1.105 83 F HN 0.109 nan 8.300 nan 0.000 0.536 84 P HA 0.132 nan 4.420 nan 0.000 0.286 84 P C 0.658 177.977 177.300 0.031 0.000 1.269 84 P CA 0.280 63.502 63.100 0.204 0.000 0.908 84 P CB 0.569 32.406 31.700 0.229 0.000 1.395 85 E N 0.714 120.909 120.200 -0.008 0.000 2.204 85 E HA 0.153 4.503 4.350 0.000 0.000 0.194 85 E C 1.167 177.708 176.600 -0.099 0.000 0.989 85 E CA 1.066 57.447 56.400 -0.032 0.000 0.824 85 E CB -0.575 29.119 29.700 -0.009 0.000 0.756 85 E HN 0.248 nan 8.360 nan 0.000 0.477 86 A N -0.650 122.045 122.820 -0.209 0.000 6.086 86 A HA -0.118 4.202 4.320 0.000 0.000 0.252 86 A C -0.113 177.532 177.584 0.101 0.000 2.197 86 A CA 1.026 52.932 52.037 -0.219 0.000 0.706 86 A CB -1.520 17.249 19.000 -0.384 0.000 1.023 86 A HN 0.481 nan 8.150 nan 0.000 0.358 87 F N -2.270 117.659 119.950 -0.036 0.000 2.629 87 F HA 0.794 5.322 4.527 0.000 0.000 0.316 87 F C -0.265 175.592 175.800 0.096 0.000 1.081 87 F CA -0.676 57.368 58.000 0.072 0.000 0.954 87 F CB 0.999 40.111 39.000 0.185 0.000 1.337 87 F HN 0.854 nan 8.300 nan 0.000 0.474 88 Q N 1.569 121.480 119.800 0.185 0.000 2.240 88 Q HA 0.568 4.908 4.340 0.000 0.000 0.260 88 Q C -1.332 174.913 176.000 0.410 0.000 1.018 88 Q CA -0.878 54.982 55.803 0.094 0.000 0.898 88 Q CB 2.557 31.290 28.738 -0.008 0.000 1.301 88 Q HN 0.830 nan 8.270 nan 0.000 0.469 89 W N 0.277 121.660 121.300 0.139 0.000 3.107 89 W HA 0.610 5.271 4.660 0.000 0.000 0.331 89 W C -1.619 174.876 176.519 -0.039 0.000 1.204 89 W CA -0.906 56.492 57.345 0.088 0.000 1.184 89 W CB 0.955 30.469 29.460 0.090 0.000 1.421 89 W HN 0.829 nan 8.180 nan 0.000 0.544 90 N N 1.450 120.336 118.700 0.311 0.000 2.235 90 N HA 0.711 5.452 4.740 0.000 0.000 0.293 90 N C -1.522 174.070 175.510 0.136 0.000 1.083 90 N CA -0.948 52.194 53.050 0.154 0.000 0.801 90 N CB 2.964 41.420 38.487 -0.052 0.000 1.559 90 N HN 0.648 nan 8.380 nan 0.000 0.472 91 R N 0.479 121.059 120.500 0.134 0.000 2.604 91 R HA 0.496 4.836 4.340 0.000 0.000 0.270 91 R C -1.498 174.809 176.300 0.012 0.000 1.052 91 R CA -0.863 55.267 56.100 0.050 0.000 0.902 91 R CB 1.562 31.919 30.300 0.095 0.000 1.233 91 R HN 0.943 nan 8.270 nan 0.000 0.455 92 R N 4.172 124.648 120.500 -0.041 0.000 2.686 92 R HA 0.536 4.876 4.340 0.000 0.000 0.286 92 R C -1.156 175.109 176.300 -0.058 0.000 0.969 92 R CA -0.817 55.264 56.100 -0.032 0.000 0.898 92 R CB 1.465 31.733 30.300 -0.055 0.000 1.183 92 R HN 0.422 nan 8.270 nan 0.000 0.456 93 I N 2.082 122.601 120.570 -0.085 0.000 2.382 93 I HA 0.270 4.440 4.170 0.000 0.000 0.286 93 I C -0.306 175.566 176.117 -0.407 0.000 1.002 93 I CA -0.706 60.421 61.300 -0.288 0.000 1.135 93 I CB 2.029 39.779 38.000 -0.417 0.000 1.288 93 I HN 0.558 nan 8.210 nan 0.000 0.448 94 E N 6.186 126.189 120.200 -0.328 0.000 2.109 94 E HA 0.416 4.766 4.350 0.000 0.000 0.278 94 E C -1.107 175.329 176.600 -0.273 0.000 0.954 94 E CA -0.480 55.795 56.400 -0.209 0.000 0.779 94 E CB 1.399 31.056 29.700 -0.072 0.000 1.093 94 E HN 0.318 nan 8.360 nan 0.000 0.401 95 F N 1.216 121.129 119.950 -0.061 0.000 2.380 95 F HA 0.083 4.610 4.527 0.000 0.000 0.321 95 F C 2.036 177.687 175.800 -0.248 0.000 1.103 95 F CA -0.501 57.384 58.000 -0.192 0.000 1.067 95 F CB 0.812 39.720 39.000 -0.154 0.000 1.265 95 F HN 0.518 nan 8.300 nan 0.000 0.517 96 E N -0.037 119.956 120.200 -0.346 0.000 2.209 96 E HA -0.235 4.115 4.350 0.000 0.000 0.196 96 E C 0.394 176.925 176.600 -0.115 0.000 0.993 96 E CA 1.705 57.826 56.400 -0.466 0.000 0.819 96 E CB -0.441 28.549 29.700 -1.184 0.000 0.745 96 E HN 0.697 nan 8.360 nan 0.000 0.477 97 D N -0.861 119.555 120.400 0.028 0.000 2.424 97 D HA 0.162 4.802 4.640 0.000 0.000 0.220 97 D C 1.215 177.537 176.300 0.037 0.000 1.150 97 D CA 0.248 54.297 54.000 0.083 0.000 0.831 97 D CB 0.591 41.498 40.800 0.179 0.000 0.981 97 D HN 0.344 nan 8.370 nan 0.000 0.500 98 G N -0.563 108.239 108.800 0.003 0.000 2.213 98 G HA2 -0.174 3.786 3.960 0.000 0.000 0.236 98 G HA3 -0.174 3.786 3.960 0.000 0.000 0.236 98 G C 0.720 175.522 174.900 -0.165 0.000 0.991 98 G CA -0.133 44.934 45.100 -0.054 0.000 0.629 98 G HN 0.776 nan 8.290 nan 0.000 0.517 99 G N -0.450 108.186 108.800 -0.273 0.000 2.432 99 G HA2 0.562 4.522 3.960 0.000 0.000 0.239 99 G HA3 0.562 4.522 3.960 0.000 0.000 0.239 99 G C -0.306 174.295 174.900 -0.499 0.000 1.291 99 G CA 0.630 45.157 45.100 -0.955 0.000 0.863 99 G HN 1.136 nan 8.290 nan 0.000 0.560 100 V N 3.566 123.155 119.914 -0.542 0.000 2.623 100 V HA 0.404 4.525 4.120 0.000 0.000 0.304 100 V C -0.259 175.902 176.094 0.112 0.000 1.054 100 V CA -0.698 61.557 62.300 -0.075 0.000 0.882 100 V CB 1.816 33.593 31.823 -0.077 0.000 1.002 100 V HN 0.767 nan 8.190 nan 0.000 0.424 101 I N 4.240 125.018 120.570 0.347 0.000 2.378 101 I HA 0.555 4.725 4.170 0.000 0.000 0.291 101 I C -0.595 175.624 176.117 0.170 0.000 0.992 101 I CA -0.311 61.186 61.300 0.328 0.000 1.154 101 I CB 1.399 39.664 38.000 0.443 0.000 1.315 101 I HN 0.600 nan 8.210 nan 0.000 0.448 102 N N 8.289 127.064 118.700 0.125 0.000 2.473 102 N HA 0.631 5.371 4.740 0.000 0.000 0.291 102 N C -1.101 174.480 175.510 0.119 0.000 1.083 102 N CA -0.243 52.857 53.050 0.083 0.000 0.951 102 N CB 1.839 40.346 38.487 0.034 0.000 1.164 102 N HN 0.552 nan 8.380 nan 0.000 0.480 103 M N 0.343 120.030 119.600 0.146 0.000 2.484 103 M HA 0.437 4.917 4.480 0.000 0.000 0.289 103 M C -0.991 175.373 176.300 0.108 0.000 1.206 103 M CA -0.591 54.818 55.300 0.181 0.000 0.892 103 M CB 2.243 35.039 32.600 0.327 0.000 1.712 103 M HN 0.288 nan 8.290 nan 0.000 0.462 104 S N 0.568 116.166 115.700 -0.169 0.000 2.546 104 S HA 0.701 5.172 4.470 0.000 0.000 0.274 104 S C -1.378 172.714 174.600 -0.847 0.000 1.121 104 S CA -0.748 57.154 58.200 -0.495 0.000 0.887 104 S CB 2.310 65.292 63.200 -0.364 0.000 1.094 104 S HN 0.645 nan 8.310 nan 0.000 0.474 105 S N 0.994 115.890 115.700 -1.340 0.000 2.547 105 S HA 0.542 5.012 4.470 0.000 0.000 0.281 105 S C -2.080 172.083 174.600 -0.730 0.000 1.118 105 S CA -0.651 56.876 58.200 -1.121 0.000 0.947 105 S CB 1.419 63.645 63.200 -1.624 0.000 1.053 105 S HN 0.694 nan 8.310 nan 0.000 0.482 106 D N 3.610 123.777 120.400 -0.388 0.000 2.392 106 D HA 0.463 5.103 4.640 0.000 0.000 0.228 106 D C -0.678 175.508 176.300 -0.191 0.000 1.074 106 D CA -0.260 53.595 54.000 -0.241 0.000 0.838 106 D CB 0.584 41.323 40.800 -0.102 0.000 1.067 106 D HN 0.512 nan 8.370 nan 0.000 0.511 107 I N 3.279 123.690 120.570 -0.265 0.000 2.359 107 I HA 0.337 4.507 4.170 0.000 0.000 0.294 107 I C 0.357 176.423 176.117 -0.085 0.000 0.987 107 I CA -0.392 60.799 61.300 -0.182 0.000 1.225 107 I CB 1.682 39.418 38.000 -0.440 0.000 1.366 107 I HN 0.392 nan 8.210 nan 0.000 0.466 108 T N 2.237 116.832 114.554 0.068 0.000 2.907 108 T HA 0.439 4.789 4.350 0.000 0.000 0.292 108 T C -1.062 173.734 174.700 0.159 0.000 1.043 108 T CA -0.743 61.399 62.100 0.069 0.000 1.003 108 T CB 1.798 70.718 68.868 0.087 0.000 1.084 108 T HN 0.360 nan 8.240 nan 0.000 0.483 109 Y N 1.560 121.831 120.300 -0.049 0.000 2.555 109 Y HA 0.681 5.231 4.550 0.000 0.000 0.326 109 Y C -0.413 175.511 175.900 0.040 0.000 0.984 109 Y CA -0.976 57.133 58.100 0.015 0.000 1.298 109 Y CB 0.701 39.136 38.460 -0.043 0.000 1.094 109 Y HN 0.949 nan 8.280 nan 0.000 0.500 110 K N 3.833 124.078 120.400 -0.259 0.000 2.502 110 K HA 0.337 4.657 4.320 0.000 0.000 0.257 110 K C -0.772 175.676 176.600 -0.253 0.000 0.938 110 K CA -0.414 55.722 56.287 -0.251 0.000 0.819 110 K CB 1.244 33.683 32.500 -0.102 0.000 1.333 110 K HN 0.634 nan 8.250 nan 0.000 0.434 111 D N 3.503 123.774 120.400 -0.215 0.000 2.837 111 D HA -0.176 4.464 4.640 0.000 0.000 0.230 111 D C -0.707 175.507 176.300 -0.144 0.000 1.152 111 D CA 0.892 54.809 54.000 -0.138 0.000 0.736 111 D CB -0.408 40.345 40.800 -0.078 0.000 1.084 111 D HN 0.769 nan 8.370 nan 0.000 0.429 112 K N -2.641 117.581 120.400 -0.296 0.000 3.088 112 K HA -0.218 4.102 4.320 0.000 0.000 0.273 112 K C -0.191 176.431 176.600 0.037 0.000 1.111 112 K CA 0.851 57.036 56.287 -0.171 0.000 0.803 112 K CB -2.103 30.399 32.500 0.003 0.000 1.226 112 K HN 0.510 nan 8.250 nan 0.000 0.485 113 V N 0.588 120.500 119.914 -0.003 0.000 2.709 113 V HA 0.534 4.654 4.120 0.000 0.000 0.308 113 V C -0.824 175.455 176.094 0.310 0.000 1.062 113 V CA -1.285 61.124 62.300 0.182 0.000 0.901 113 V CB 1.954 33.858 31.823 0.135 0.000 1.003 113 V HN 0.201 nan 8.190 nan 0.000 0.425 114 L N 7.084 128.550 121.223 0.404 0.000 2.278 114 L HA 0.488 4.828 4.340 0.000 0.000 0.287 114 L C -0.217 176.848 176.870 0.325 0.000 1.072 114 L CA 0.469 55.556 54.840 0.412 0.000 0.819 114 L CB 0.364 42.648 42.059 0.375 0.000 1.176 114 L HN 0.804 nan 8.230 nan 0.000 0.435 115 H N 3.765 123.009 119.070 0.290 0.000 2.469 115 H HA 0.588 5.145 4.556 0.000 0.000 0.342 115 H C -0.668 174.930 175.328 0.451 0.000 1.115 115 H CA -0.521 55.722 56.048 0.325 0.000 1.204 115 H CB 1.799 31.684 29.762 0.204 0.000 1.492 115 H HN 0.734 nan 8.280 nan 0.000 0.499 116 G N 3.015 111.857 108.800 0.069 0.000 2.368 116 G HA2 0.177 4.137 3.960 0.000 0.000 0.320 116 G HA3 0.177 4.137 3.960 0.000 0.000 0.320 116 G C -0.987 173.767 174.900 -0.244 0.000 1.158 116 G CA -0.570 44.508 45.100 -0.036 0.000 0.912 116 G HN 0.635 nan 8.290 nan 0.000 0.456 117 D N 1.899 122.268 120.400 -0.052 0.000 2.392 117 D HA 0.448 5.088 4.640 0.000 0.000 0.228 117 D C -0.327 175.995 176.300 0.037 0.000 1.074 117 D CA -0.176 53.904 54.000 0.133 0.000 0.838 117 D CB 1.487 42.444 40.800 0.262 0.000 1.067 117 D HN 0.147 nan 8.370 nan 0.000 0.511 118 V N 3.843 123.765 119.914 0.013 0.000 2.555 118 V HA 0.533 4.653 4.120 0.000 0.000 0.302 118 V C -0.621 175.472 176.094 -0.000 0.000 1.038 118 V CA -0.878 61.369 62.300 -0.087 0.000 0.887 118 V CB 1.478 33.184 31.823 -0.196 0.000 0.991 118 V HN 0.493 nan 8.190 nan 0.000 0.434 119 W N 2.191 123.346 121.300 -0.240 0.000 2.606 119 W HA 0.809 5.469 4.660 0.000 0.000 0.332 119 W C 0.013 176.436 176.519 -0.158 0.000 1.052 119 W CA -0.602 56.631 57.345 -0.187 0.000 1.223 119 W CB 1.904 31.276 29.460 -0.145 0.000 1.383 119 W HN 0.690 nan 8.180 nan 0.000 0.524 120 A N 3.288 126.143 122.820 0.057 0.000 2.374 120 A HA 0.833 5.153 4.320 0.000 0.000 0.305 120 A C -2.154 175.483 177.584 0.088 0.000 1.053 120 A CA -0.683 51.406 52.037 0.087 0.000 0.726 120 A CB 1.351 20.420 19.000 0.115 0.000 1.229 120 A HN 0.607 nan 8.150 nan 0.000 0.431 121 L N 2.471 123.771 121.223 0.128 0.000 2.504 121 L HA 0.705 5.045 4.340 0.000 0.000 0.265 121 L C 0.076 177.029 176.870 0.138 0.000 0.975 121 L CA 0.097 55.006 54.840 0.116 0.000 0.864 121 L CB 1.581 43.712 42.059 0.120 0.000 1.212 121 L HN 0.854 nan 8.230 nan 0.000 0.416 122 G N 4.069 112.962 108.800 0.155 0.000 2.372 122 G HA2 0.634 4.594 3.960 0.000 0.000 0.323 122 G HA3 0.634 4.594 3.960 0.000 0.000 0.323 122 G C -1.100 173.950 174.900 0.249 0.000 1.152 122 G CA -0.179 45.093 45.100 0.286 0.000 0.906 122 G HN 0.910 nan 8.290 nan 0.000 0.460 123 V N -0.078 119.936 119.914 0.166 0.000 3.078 123 V HA 0.641 4.761 4.120 0.000 0.000 0.311 123 V C 0.279 176.285 176.094 -0.147 0.000 1.138 123 V CA -1.178 61.149 62.300 0.046 0.000 1.007 123 V CB 1.370 33.197 31.823 0.007 0.000 1.045 123 V HN 0.980 nan 8.190 nan 0.000 0.432 124 N N -0.227 118.430 118.700 -0.071 0.000 2.747 124 N HA -0.187 4.554 4.740 0.000 0.000 0.249 124 N C -0.929 174.462 175.510 -0.198 0.000 1.107 124 N CA 0.713 53.693 53.050 -0.117 0.000 0.707 124 N CB -1.328 37.078 38.487 -0.136 0.000 1.054 124 N HN 0.649 nan 8.380 nan 0.000 0.555 125 F N 1.101 121.048 119.950 -0.005 0.000 2.472 125 F HA 0.265 4.792 4.527 0.000 0.000 0.364 125 F C -1.602 174.186 175.800 -0.019 0.000 1.090 125 F CA -1.957 56.027 58.000 -0.026 0.000 1.188 125 F CB 0.408 39.355 39.000 -0.088 0.000 1.105 125 F HN -0.162 nan 8.300 nan 0.000 0.536 126 P HA 0.006 nan 4.420 nan 0.000 0.263 126 P C -2.054 175.292 177.300 0.077 0.000 1.195 126 P CA -0.800 62.346 63.100 0.078 0.000 0.762 126 P CB 0.356 32.090 31.700 0.057 0.000 0.799 127 P HA -0.165 nan 4.420 nan 0.000 0.221 127 P C 0.666 177.980 177.300 0.024 0.000 1.145 127 P CA 1.424 64.556 63.100 0.054 0.000 0.795 127 P CB -0.187 31.544 31.700 0.052 0.000 0.775 128 N N -1.479 117.229 118.700 0.013 0.000 2.270 128 N HA 0.089 4.829 4.740 0.000 0.000 0.198 128 N C 0.830 176.320 175.510 -0.033 0.000 1.117 128 N CA -0.007 53.039 53.050 -0.008 0.000 0.845 128 N CB -0.716 37.771 38.487 -0.001 0.000 0.980 128 N HN -0.064 nan 8.380 nan 0.000 0.486 129 G N 1.219 109.995 108.800 -0.039 0.000 2.599 129 G HA2 0.283 4.243 3.960 0.000 0.000 0.264 129 G HA3 0.283 4.243 3.960 0.000 0.000 0.264 129 G C -1.402 173.373 174.900 -0.208 0.000 1.200 129 G CA -1.149 43.890 45.100 -0.103 0.000 0.896 129 G HN -0.017 nan 8.290 nan 0.000 0.536 130 P HA -0.078 nan 4.420 nan 0.000 0.222 130 P C 1.846 178.898 177.300 -0.414 0.000 1.147 130 P CA 0.448 63.298 63.100 -0.418 0.000 0.790 130 P CB 0.180 31.509 31.700 -0.618 0.000 0.780 131 V N -0.033 119.581 119.914 -0.499 0.000 2.283 131 V HA -0.180 3.940 4.120 0.000 0.000 0.243 131 V C 2.585 178.520 176.094 -0.266 0.000 1.039 131 V CA 1.706 63.729 62.300 -0.462 0.000 1.016 131 V CB -1.072 30.294 31.823 -0.762 0.000 0.650 131 V HN 0.021 nan 8.190 nan 0.000 0.449 132 M N -0.441 119.038 119.600 -0.202 0.000 2.394 132 M HA -0.012 4.468 4.480 0.000 0.000 0.264 132 M C 1.660 177.918 176.300 -0.069 0.000 1.073 132 M CA 1.289 56.535 55.300 -0.091 0.000 1.111 132 M CB -0.900 31.684 32.600 -0.027 0.000 1.401 132 M HN 0.225 nan 8.290 nan 0.000 0.448 133 K N 0.051 120.394 120.400 -0.094 0.000 2.387 133 K HA 0.078 4.398 4.320 0.000 0.000 0.198 133 K C 0.178 176.734 176.600 -0.073 0.000 1.022 133 K CA -0.101 56.141 56.287 -0.075 0.000 1.128 133 K CB -0.436 32.019 32.500 -0.075 0.000 0.853 133 K HN 0.289 nan 8.250 nan 0.000 0.523 134 N N 2.343 120.997 118.700 -0.075 0.000 2.714 134 N HA -0.180 4.561 4.740 0.000 0.000 0.253 134 N C -0.336 175.154 175.510 -0.034 0.000 1.024 134 N CA 0.669 53.705 53.050 -0.024 0.000 0.726 134 N CB -1.145 37.356 38.487 0.024 0.000 0.908 134 N HN 0.345 nan 8.380 nan 0.000 0.542 135 E N -0.416 119.733 120.200 -0.085 0.000 2.481 135 E HA 0.213 4.563 4.350 0.000 0.000 0.198 135 E C 0.187 176.753 176.600 -0.056 0.000 1.027 135 E CA -0.147 56.207 56.400 -0.077 0.000 0.900 135 E CB 0.421 30.056 29.700 -0.109 0.000 0.993 135 E HN 0.548 nan 8.360 nan 0.000 0.482 136 I N 1.289 121.833 120.570 -0.043 0.000 2.416 136 I HA -0.023 4.147 4.170 0.000 0.000 0.288 136 I C 1.212 177.374 176.117 0.076 0.000 1.051 136 I CA -0.249 61.065 61.300 0.025 0.000 1.375 136 I CB 1.423 39.437 38.000 0.023 0.000 1.407 136 I HN -0.103 nan 8.210 nan 0.000 0.516 137 V N 6.330 126.289 119.914 0.075 0.000 2.426 137 V HA 0.040 4.160 4.120 0.000 0.000 0.242 137 V C 0.338 176.494 176.094 0.104 0.000 1.036 137 V CA 1.276 63.617 62.300 0.067 0.000 1.044 137 V CB -0.189 31.647 31.823 0.022 0.000 0.688 137 V HN 0.911 nan 8.190 nan 0.000 0.462 138 M N -1.234 118.448 119.600 0.136 0.000 2.895 138 M HA 0.515 4.995 4.480 0.000 0.000 0.271 138 M C -1.486 174.932 176.300 0.197 0.000 1.174 138 M CA -0.888 54.501 55.300 0.147 0.000 0.816 138 M CB 1.388 34.040 32.600 0.085 0.000 1.647 138 M HN 0.080 nan 8.290 nan 0.000 0.506 139 E N 0.113 120.394 120.200 0.135 0.000 2.204 139 E HA 0.504 4.854 4.350 0.000 0.000 0.276 139 E C -1.109 175.477 176.600 -0.022 0.000 0.974 139 E CA -0.833 55.543 56.400 -0.041 0.000 0.815 139 E CB 1.519 31.104 29.700 -0.192 0.000 1.119 139 E HN 0.609 nan 8.360 nan 0.000 0.393 140 E N 2.054 122.233 120.200 -0.035 0.000 2.371 140 E HA 0.226 4.576 4.350 0.000 0.000 0.257 140 E C -2.044 174.541 176.600 -0.025 0.000 1.134 140 E CA -1.834 54.573 56.400 0.012 0.000 0.919 140 E CB 0.052 29.773 29.700 0.035 0.000 1.025 140 E HN 0.375 nan 8.360 nan 0.000 0.438 141 P HA 0.114 nan 4.420 nan 0.000 0.269 141 P C -1.184 176.125 177.300 0.016 0.000 1.217 141 P CA 0.167 63.281 63.100 0.023 0.000 0.783 141 P CB 0.569 32.287 31.700 0.031 0.000 0.898 142 A N 0.685 123.547 122.820 0.070 0.000 2.587 142 A HA 0.577 4.897 4.320 0.000 0.000 0.293 142 A C -1.196 176.488 177.584 0.167 0.000 1.087 142 A CA -0.516 51.566 52.037 0.074 0.000 0.692 142 A CB 1.427 20.441 19.000 0.023 0.000 1.291 142 A HN 0.411 nan 8.150 nan 0.000 0.407 143 E N 1.193 121.482 120.200 0.148 0.000 2.165 143 E HA 0.312 4.662 4.350 0.000 0.000 0.266 143 E C -1.103 175.639 176.600 0.236 0.000 0.889 143 E CA -0.265 56.259 56.400 0.205 0.000 0.756 143 E CB 2.163 31.955 29.700 0.154 0.000 1.131 143 E HN 0.694 nan 8.360 nan 0.000 0.411 144 E N 2.038 122.405 120.200 0.278 0.000 2.175 144 E HA 0.288 4.638 4.350 0.000 0.000 0.278 144 E C -0.970 175.702 176.600 0.120 0.000 0.969 144 E CA -0.410 56.118 56.400 0.213 0.000 0.796 144 E CB 1.056 30.924 29.700 0.281 0.000 1.104 144 E HN 0.150 nan 8.360 nan 0.000 0.395 145 T N 4.933 119.539 114.554 0.086 0.000 2.767 145 T HA 0.424 4.774 4.350 0.000 0.000 0.284 145 T C -0.615 173.925 174.700 -0.267 0.000 0.973 145 T CA -0.475 61.517 62.100 -0.180 0.000 0.996 145 T CB 0.337 69.266 68.868 0.101 0.000 0.927 145 T HN 0.310 nan 8.240 nan 0.000 0.456 146 L N 3.336 124.147 121.223 -0.687 0.000 2.365 146 L HA 0.708 5.048 4.340 0.000 0.000 0.273 146 L C 0.169 176.743 176.870 -0.493 0.000 1.000 146 L CA -0.431 54.079 54.840 -0.551 0.000 0.819 146 L CB 2.286 43.923 42.059 -0.703 0.000 1.284 146 L HN 0.630 nan 8.230 nan 0.000 0.418 147 T N 0.815 115.254 114.554 -0.193 0.000 2.956 147 T HA 0.676 5.026 4.350 0.000 0.000 0.312 147 T C -0.480 174.164 174.700 -0.094 0.000 1.151 147 T CA -0.751 61.332 62.100 -0.029 0.000 1.024 147 T CB 1.873 70.858 68.868 0.195 0.000 1.140 147 T HN 0.659 nan 8.240 nan 0.000 0.473 148 A N 2.713 125.476 122.820 -0.094 0.000 2.477 148 A HA 0.613 4.934 4.320 0.000 0.000 0.246 148 A C 0.187 177.706 177.584 -0.108 0.000 1.078 148 A CA 0.021 51.969 52.037 -0.148 0.000 0.770 148 A CB -0.281 18.638 19.000 -0.134 0.000 1.011 148 A HN 0.912 nan 8.150 nan 0.000 0.494 149 K N 0.966 121.271 120.400 -0.159 0.000 2.569 149 K HA 0.425 4.745 4.320 0.000 0.000 0.259 149 K C -0.396 176.107 176.600 -0.162 0.000 0.932 149 K CA -0.327 55.886 56.287 -0.124 0.000 0.833 149 K CB 0.230 32.688 32.500 -0.069 0.000 1.340 149 K HN 0.623 nan 8.250 nan 0.000 0.429 150 N N 1.562 120.206 118.700 -0.093 0.000 2.708 150 N HA -0.263 4.477 4.740 0.000 0.000 0.249 150 N C 0.613 176.077 175.510 -0.077 0.000 1.097 150 N CA 1.043 54.052 53.050 -0.068 0.000 0.710 150 N CB -0.955 37.505 38.487 -0.045 0.000 1.032 150 N HN 1.192 nan 8.380 nan 0.000 0.551 151 G N -2.334 106.414 108.800 -0.087 0.000 2.176 151 G HA2 -0.260 3.701 3.960 0.000 0.000 0.253 151 G HA3 -0.260 3.701 3.960 0.000 0.000 0.253 151 G C 0.170 175.021 174.900 -0.082 0.000 0.979 151 G CA 0.497 45.558 45.100 -0.066 0.000 0.641 151 G HN 1.092 nan 8.290 nan 0.000 0.530 152 V N -2.520 117.295 119.914 -0.165 0.000 3.158 152 V HA 0.926 5.046 4.120 0.000 0.000 0.315 152 V C 0.117 176.040 176.094 -0.286 0.000 1.148 152 V CA -1.421 60.771 62.300 -0.179 0.000 1.042 152 V CB 2.038 33.739 31.823 -0.202 0.000 1.101 152 V HN 0.860 nan 8.190 nan 0.000 0.448 153 L N 1.992 123.068 121.223 -0.245 0.000 2.275 153 L HA 0.738 5.079 4.340 0.000 0.000 0.288 153 L C -0.492 176.325 176.870 -0.089 0.000 1.046 153 L CA 0.056 54.753 54.840 -0.238 0.000 0.805 153 L CB 1.231 43.074 42.059 -0.361 0.000 1.193 153 L HN 0.638 nan 8.230 nan 0.000 0.426 154 V N 4.682 124.464 119.914 -0.219 0.000 2.459 154 V HA 0.799 4.919 4.120 0.000 0.000 0.295 154 V C 0.522 176.387 176.094 -0.382 0.000 1.029 154 V CA -0.374 61.727 62.300 -0.332 0.000 0.874 154 V CB 1.303 32.834 31.823 -0.486 0.000 0.985 154 V HN 0.910 nan 8.190 nan 0.000 0.438 155 G N 3.193 111.794 108.800 -0.330 0.000 2.452 155 G HA2 0.748 4.708 3.960 0.000 0.000 0.324 155 G HA3 0.748 4.708 3.960 0.000 0.000 0.324 155 G C -1.379 173.188 174.900 -0.555 0.000 1.214 155 G CA -0.401 44.522 45.100 -0.295 0.000 0.947 155 G HN 0.420 nan 8.290 nan 0.000 0.478 156 F N 0.481 120.469 119.950 0.064 0.000 2.520 156 F HA 0.596 5.123 4.527 0.000 0.000 0.322 156 F C 0.104 175.941 175.800 0.063 0.000 1.103 156 F CA -0.926 57.115 58.000 0.067 0.000 0.926 156 F CB 2.520 41.566 39.000 0.075 0.000 1.154 156 F HN 0.527 nan 8.300 nan 0.000 0.453 157 C N 5.234 124.658 119.300 0.207 0.000 2.789 157 C HA 0.508 4.968 4.460 0.000 0.000 0.367 157 C C -2.817 172.196 174.990 0.038 0.000 1.062 157 C CA -1.937 57.146 59.018 0.108 0.000 1.297 157 C CB 0.600 28.362 27.740 0.035 0.000 1.794 157 C HN 0.528 nan 8.230 nan 0.000 0.474 158 P HA 0.242 nan 4.420 nan 0.000 0.268 158 P C -0.939 176.290 177.300 -0.118 0.000 1.204 158 P CA 0.400 63.419 63.100 -0.135 0.000 0.768 158 P CB 0.465 32.069 31.700 -0.159 0.000 0.842 159 K N 1.962 122.285 120.400 -0.129 0.000 2.292 159 K HA 0.723 5.043 4.320 0.000 0.000 0.257 159 K C -0.703 175.818 176.600 -0.133 0.000 0.940 159 K CA -0.712 55.477 56.287 -0.163 0.000 0.811 159 K CB 2.540 34.987 32.500 -0.089 0.000 1.120 159 K HN 0.396 nan 8.250 nan 0.000 0.428 160 A N 3.629 126.312 122.820 -0.228 0.000 2.319 160 A HA 0.646 4.967 4.320 0.000 0.000 0.310 160 A C -1.483 176.074 177.584 -0.046 0.000 1.152 160 A CA -0.651 51.379 52.037 -0.011 0.000 0.783 160 A CB 0.422 19.383 19.000 -0.066 0.000 1.184 160 A HN 0.601 nan 8.150 nan 0.000 0.474 161 Y N 1.954 122.499 120.300 0.409 0.000 2.328 161 Y HA 0.464 5.014 4.550 0.000 0.000 0.337 161 Y C 0.052 176.113 175.900 0.269 0.000 0.966 161 Y CA -0.743 57.561 58.100 0.340 0.000 1.136 161 Y CB 1.728 40.407 38.460 0.366 0.000 1.170 161 Y HN 0.648 nan 8.280 nan 0.000 0.470 162 L N 5.114 126.455 121.223 0.196 0.000 2.360 162 L HA 0.347 4.687 4.340 0.000 0.000 0.276 162 L C -0.839 176.003 176.870 -0.047 0.000 1.121 162 L CA 0.194 54.922 54.840 -0.186 0.000 0.845 162 L CB -0.026 41.927 42.059 -0.175 0.000 1.143 162 L HN 0.559 nan 8.230 nan 0.000 0.452 163 L N 4.919 126.077 121.223 -0.109 0.000 2.400 163 L HA 0.385 4.725 4.340 0.000 0.000 0.264 163 L C 1.391 178.222 176.870 -0.065 0.000 1.061 163 L CA -0.849 53.961 54.840 -0.049 0.000 0.799 163 L CB 0.740 42.777 42.059 -0.036 0.000 1.240 163 L HN 0.632 nan 8.230 nan 0.000 0.461 164 K N 0.548 120.921 120.400 -0.046 0.000 2.152 164 K HA -0.173 4.147 4.320 0.000 0.000 0.206 164 K C 1.084 177.659 176.600 -0.042 0.000 1.048 164 K CA 1.656 57.919 56.287 -0.041 0.000 0.933 164 K CB -0.084 32.394 32.500 -0.037 0.000 0.721 164 K HN 0.692 nan 8.250 nan 0.000 0.447 165 D N -1.148 119.227 120.400 -0.041 0.000 2.349 165 D HA 0.000 4.641 4.640 0.000 0.000 0.224 165 D C 1.094 177.372 176.300 -0.037 0.000 1.029 165 D CA 0.856 54.838 54.000 -0.031 0.000 0.879 165 D CB 0.259 41.048 40.800 -0.019 0.000 0.906 165 D HN 0.273 nan 8.370 nan 0.000 0.528 166 G N 0.021 108.779 108.800 -0.070 0.000 2.195 166 G HA2 -0.288 3.672 3.960 0.000 0.000 0.246 166 G HA3 -0.288 3.672 3.960 0.000 0.000 0.246 166 G C 0.487 175.298 174.900 -0.147 0.000 0.984 166 G CA 0.461 45.502 45.100 -0.098 0.000 0.633 166 G HN 0.827 nan 8.290 nan 0.000 0.525 167 S N -0.659 114.984 115.700 -0.096 0.000 2.655 167 S HA 0.750 5.220 4.470 0.000 0.000 0.265 167 S C -0.160 174.357 174.600 -0.138 0.000 1.240 167 S CA -0.525 57.658 58.200 -0.029 0.000 0.986 167 S CB 1.345 64.585 63.200 0.067 0.000 0.985 167 S HN 0.451 nan 8.310 nan 0.000 0.562 168 Y N -0.371 120.032 120.300 0.171 0.000 2.446 168 Y HA 0.552 5.102 4.550 0.000 0.000 0.338 168 Y C -0.672 175.430 175.900 0.335 0.000 1.055 168 Y CA -0.753 57.489 58.100 0.236 0.000 1.101 168 Y CB 1.574 40.155 38.460 0.201 0.000 1.221 168 Y HN 0.777 nan 8.280 nan 0.000 0.460 169 Y N 4.607 125.149 120.300 0.403 0.000 2.350 169 Y HA 0.471 5.021 4.550 0.000 0.000 0.338 169 Y C -1.506 174.691 175.900 0.495 0.000 0.961 169 Y CA -1.663 56.624 58.100 0.312 0.000 1.100 169 Y CB 0.679 39.256 38.460 0.195 0.000 1.179 169 Y HN 0.535 nan 8.280 nan 0.000 0.454 170 Y N 3.077 123.373 120.300 -0.006 0.000 2.549 170 Y HA 1.016 5.566 4.550 0.000 0.000 0.339 170 Y C -0.467 175.393 175.900 -0.066 0.000 1.053 170 Y CA -1.546 56.571 58.100 0.028 0.000 1.105 170 Y CB 1.696 40.143 38.460 -0.021 0.000 1.258 170 Y HN 0.810 nan 8.280 nan 0.000 0.478 171 G N 0.554 109.450 108.800 0.161 0.000 2.690 171 G HA2 0.434 4.395 3.960 0.000 0.000 0.291 171 G HA3 0.434 4.395 3.960 0.000 0.000 0.291 171 G C -2.234 172.596 174.900 -0.118 0.000 1.403 171 G CA -1.084 43.945 45.100 -0.119 0.000 0.864 171 G HN 0.819 nan 8.290 nan 0.000 0.480 172 H N 0.742 119.758 119.070 -0.090 0.000 2.511 172 H HA 0.382 4.938 4.556 0.000 0.000 0.328 172 H C -0.471 174.811 175.328 -0.077 0.000 1.044 172 H CA -0.369 55.662 56.048 -0.028 0.000 1.212 172 H CB 2.114 31.887 29.762 0.018 0.000 1.428 172 H HN 0.420 nan 8.280 nan 0.000 0.483 173 M N 2.948 122.579 119.600 0.052 0.000 2.238 173 M HA 0.274 4.754 4.480 0.000 0.000 0.350 173 M C -0.946 175.395 176.300 0.069 0.000 1.138 173 M CA -0.174 55.127 55.300 0.003 0.000 1.040 173 M CB 0.856 33.425 32.600 -0.052 0.000 1.639 173 M HN 0.390 nan 8.290 nan 0.000 0.451 174 T N 3.257 117.827 114.554 0.026 0.000 2.824 174 T HA 0.572 4.922 4.350 0.000 0.000 0.282 174 T C -1.004 173.642 174.700 -0.089 0.000 0.993 174 T CA -0.569 61.536 62.100 0.008 0.000 0.967 174 T CB 1.700 70.636 68.868 0.114 0.000 0.960 174 T HN 0.683 nan 8.240 nan 0.000 0.441 175 T N 2.910 117.370 114.554 -0.157 0.000 2.881 175 T HA 0.543 4.893 4.350 0.000 0.000 0.290 175 T C -0.863 173.779 174.700 -0.098 0.000 1.000 175 T CA -0.532 61.416 62.100 -0.253 0.000 0.978 175 T CB 0.845 69.355 68.868 -0.597 0.000 0.997 175 T HN 0.444 nan 8.240 nan 0.000 0.443 176 F N 2.503 122.256 119.950 -0.329 0.000 2.415 176 F HA 0.490 5.017 4.527 0.000 0.000 0.348 176 F C -0.506 175.202 175.800 -0.153 0.000 1.119 176 F CA -1.045 56.848 58.000 -0.178 0.000 1.069 176 F CB 1.036 40.006 39.000 -0.049 0.000 1.124 176 F HN 0.521 nan 8.300 nan 0.000 0.472 177 Y N 2.711 123.224 120.300 0.354 0.000 2.352 177 Y HA 0.537 5.087 4.550 0.000 0.000 0.339 177 Y C -0.123 176.040 175.900 0.438 0.000 0.992 177 Y CA -1.005 57.401 58.100 0.509 0.000 1.100 177 Y CB 1.619 40.443 38.460 0.606 0.000 1.192 177 Y HN 0.430 nan 8.280 nan 0.000 0.458 178 R N 2.009 122.879 120.500 0.617 0.000 2.514 178 R HA 0.445 4.785 4.340 0.000 0.000 0.296 178 R C -0.856 175.674 176.300 0.382 0.000 1.012 178 R CA -0.488 55.886 56.100 0.456 0.000 0.897 178 R CB 1.551 32.023 30.300 0.287 0.000 1.184 178 R HN 0.755 nan 8.270 nan 0.000 0.440 179 S N 2.485 118.318 115.700 0.222 0.000 2.562 179 S HA 0.102 4.572 4.470 0.000 0.000 0.281 179 S C 0.568 175.205 174.600 0.063 0.000 1.333 179 S CA -0.034 58.148 58.200 -0.029 0.000 1.052 179 S CB 0.822 63.770 63.200 -0.420 0.000 0.884 179 S HN 0.712 nan 8.310 nan 0.000 0.506 180 K N 1.868 122.297 120.400 0.049 0.000 2.374 180 K HA 0.105 4.425 4.320 0.000 0.000 0.196 180 K C 0.109 176.716 176.600 0.011 0.000 1.023 180 K CA -0.008 56.300 56.287 0.034 0.000 1.103 180 K CB 0.192 32.706 32.500 0.025 0.000 0.848 180 K HN 0.466 nan 8.250 nan 0.000 0.528 181 K N 1.867 122.260 120.400 -0.012 0.000 2.285 181 K HA 0.079 4.399 4.320 0.000 0.000 0.286 181 K C -0.252 176.349 176.600 0.002 0.000 1.072 181 K CA -0.147 56.133 56.287 -0.011 0.000 0.913 181 K CB 1.083 33.566 32.500 -0.030 0.000 1.067 181 K HN -0.191 nan 8.250 nan 0.000 0.479 182 S N 3.691 119.397 115.700 0.011 0.000 2.596 182 S HA 0.164 4.634 4.470 0.000 0.000 0.298 182 S C 1.057 175.668 174.600 0.018 0.000 1.255 182 S CA 1.080 59.291 58.200 0.017 0.000 1.083 182 S CB -0.497 62.712 63.200 0.015 0.000 0.837 182 S HN 1.024 nan 8.310 nan 0.000 0.499 183 G N 3.376 112.192 108.800 0.027 0.000 2.168 183 G HA2 -0.308 3.652 3.960 0.000 0.000 0.257 183 G HA3 -0.308 3.652 3.960 0.000 0.000 0.257 183 G C 0.059 174.978 174.900 0.032 0.000 0.997 183 G CA 0.622 45.738 45.100 0.027 0.000 0.708 183 G HN 0.937 nan 8.290 nan 0.000 0.520 184 Q N 0.750 120.574 119.800 0.039 0.000 2.263 184 Q HA 0.306 4.646 4.340 0.000 0.000 0.289 184 Q C -1.777 174.285 176.000 0.103 0.000 1.061 184 Q CA -1.103 54.728 55.803 0.047 0.000 0.927 184 Q CB 0.417 29.153 28.738 -0.003 0.000 1.154 184 Q HN 0.274 nan 8.270 nan 0.000 0.378 185 P HA -0.023 nan 4.420 nan 0.000 0.266 185 P C -0.782 176.553 177.300 0.059 0.000 1.195 185 P CA 0.187 63.310 63.100 0.039 0.000 0.768 185 P CB 0.477 32.180 31.700 0.004 0.000 0.838 186 L N 4.767 125.954 121.223 -0.060 0.000 2.436 186 L HA 0.326 4.666 4.340 0.000 0.000 0.265 186 L C -1.425 175.323 176.870 -0.203 0.000 1.168 186 L CA -1.619 53.055 54.840 -0.277 0.000 0.815 186 L CB -0.025 41.852 42.059 -0.303 0.000 1.109 186 L HN 0.366 nan 8.230 nan 0.000 0.462 187 P HA 0.207 nan 4.420 nan 0.000 0.279 187 P C -0.322 176.938 177.300 -0.068 0.000 1.276 187 P CA -0.436 62.575 63.100 -0.148 0.000 0.801 187 P CB 0.624 32.227 31.700 -0.161 0.000 1.127 188 G N -0.598 108.199 108.800 -0.005 0.000 2.616 188 G HA2 0.278 4.239 3.960 0.000 0.000 0.268 188 G HA3 0.278 4.239 3.960 0.000 0.000 0.268 188 G C -0.863 174.138 174.900 0.169 0.000 1.213 188 G CA -0.637 44.504 45.100 0.068 0.000 0.926 188 G HN 0.449 nan 8.290 nan 0.000 0.523 189 F N 2.552 122.507 119.950 0.008 0.000 2.608 189 F HA 0.311 4.838 4.527 0.000 0.000 0.380 189 F C 0.912 176.707 175.800 -0.008 0.000 1.083 189 F CA 0.509 58.472 58.000 -0.062 0.000 1.266 189 F CB 0.233 39.174 39.000 -0.098 0.000 1.076 189 F HN 0.725 nan 8.300 nan 0.000 0.574 190 H N 3.465 121.905 119.070 -1.049 0.000 2.917 190 H HA 0.424 4.980 4.556 0.000 0.000 0.269 190 H C -2.000 172.601 175.328 -1.212 0.000 1.488 190 H CA -1.243 54.283 56.048 -0.870 0.000 1.173 190 H CB 0.558 30.133 29.762 -0.312 0.000 1.868 190 H HN 0.483 nan 8.280 nan 0.000 0.600 191 F N -0.177 119.425 119.950 -0.580 0.000 2.577 191 F HA 0.655 5.182 4.527 0.000 0.000 0.318 191 F C -0.094 175.439 175.800 -0.445 0.000 1.065 191 F CA -0.849 56.779 58.000 -0.621 0.000 0.929 191 F CB 2.250 40.741 39.000 -0.848 0.000 1.237 191 F HN 0.306 nan 8.300 nan 0.000 0.468 192 I N 2.306 122.825 120.570 -0.085 0.000 2.466 192 I HA 0.311 4.482 4.170 0.000 0.000 0.289 192 I C -0.906 175.155 176.117 -0.094 0.000 1.026 192 I CA -0.920 60.304 61.300 -0.126 0.000 1.078 192 I CB 2.060 39.918 38.000 -0.236 0.000 1.249 192 I HN 0.554 nan 8.210 nan 0.000 0.429 193 K N 5.574 125.969 120.400 -0.008 0.000 2.172 193 K HA 0.549 4.869 4.320 0.000 0.000 0.276 193 K C -0.953 175.545 176.600 -0.171 0.000 1.013 193 K CA -0.575 55.717 56.287 0.007 0.000 0.913 193 K CB 1.316 33.843 32.500 0.045 0.000 1.055 193 K HN 0.541 nan 8.250 nan 0.000 0.461 194 H N 1.911 121.031 119.070 0.083 0.000 2.637 194 H HA 0.352 4.908 4.556 0.000 0.000 0.363 194 H C -0.971 174.389 175.328 0.053 0.000 1.131 194 H CA -0.908 55.187 56.048 0.079 0.000 1.183 194 H CB 2.453 32.249 29.762 0.055 0.000 1.637 194 H HN 0.560 nan 8.280 nan 0.000 0.531 195 R N 3.115 123.721 120.500 0.177 0.000 2.473 195 R HA 0.341 4.681 4.340 0.000 0.000 0.303 195 R C -1.678 174.602 176.300 -0.033 0.000 1.002 195 R CA -0.661 55.473 56.100 0.057 0.000 0.884 195 R CB 1.268 31.587 30.300 0.031 0.000 1.173 195 R HN 0.547 nan 8.270 nan 0.000 0.464 196 L N 5.312 126.517 121.223 -0.030 0.000 2.313 196 L HA 0.611 4.951 4.340 0.000 0.000 0.283 196 L C -1.402 175.422 176.870 -0.075 0.000 1.013 196 L CA -0.761 54.039 54.840 -0.068 0.000 0.816 196 L CB 1.848 43.899 42.059 -0.014 0.000 1.236 196 L HN 0.369 nan 8.230 nan 0.000 0.419 197 V N 4.438 124.278 119.914 -0.123 0.000 2.638 197 V HA 0.351 4.471 4.120 0.000 0.000 0.306 197 V C -0.561 175.494 176.094 -0.065 0.000 1.052 197 V CA -0.938 61.311 62.300 -0.085 0.000 0.885 197 V CB 2.041 33.791 31.823 -0.123 0.000 0.999 197 V HN 0.635 nan 8.190 nan 0.000 0.424 198 K N 2.372 122.762 120.400 -0.016 0.000 2.292 198 K HA 0.239 4.559 4.320 0.000 0.000 0.290 198 K C 1.077 177.654 176.600 -0.039 0.000 1.083 198 K CA 0.098 56.373 56.287 -0.020 0.000 0.918 198 K CB 0.903 33.415 32.500 0.021 0.000 1.089 198 K HN 0.922 nan 8.250 nan 0.000 0.473 199 T N -0.005 114.513 114.554 -0.059 0.000 3.043 199 T HA 0.033 4.384 4.350 0.000 0.000 0.263 199 T C 0.464 175.134 174.700 -0.050 0.000 1.094 199 T CA 0.427 62.495 62.100 -0.052 0.000 1.127 199 T CB 0.196 69.032 68.868 -0.053 0.000 0.905 199 T HN 0.326 nan 8.240 nan 0.000 0.490 200 K N 0.503 120.864 120.400 -0.064 0.000 2.535 200 K HA 0.630 4.950 4.320 0.000 0.000 0.251 200 K C -2.027 174.517 176.600 -0.095 0.000 0.942 200 K CA -0.702 55.542 56.287 -0.071 0.000 0.798 200 K CB 3.210 35.670 32.500 -0.066 0.000 1.267 200 K HN -0.058 nan 8.250 nan 0.000 0.434 201 V N 2.530 122.383 119.914 -0.101 0.000 2.623 201 V HA 0.258 4.378 4.120 0.000 0.000 0.304 201 V C -0.565 175.432 176.094 -0.160 0.000 1.054 201 V CA -0.882 61.337 62.300 -0.134 0.000 0.882 201 V CB 1.931 33.682 31.823 -0.121 0.000 1.002 201 V HN 0.716 nan 8.190 nan 0.000 0.424 202 E N 4.768 124.871 120.200 -0.163 0.000 2.283 202 E HA 0.401 4.751 4.350 0.000 0.000 0.271 202 E C -2.522 173.938 176.600 -0.233 0.000 1.031 202 E CA -1.924 54.381 56.400 -0.158 0.000 0.868 202 E CB 1.326 30.963 29.700 -0.106 0.000 1.094 202 E HN 0.415 nan 8.360 nan 0.000 0.401 203 P HA -0.069 nan 4.420 nan 0.000 0.263 203 P C 0.394 177.538 177.300 -0.260 0.000 1.175 203 P CA 1.011 63.958 63.100 -0.255 0.000 0.761 203 P CB 0.290 31.889 31.700 -0.169 0.000 0.794 204 G N 2.726 111.312 108.800 -0.356 0.000 2.168 204 G HA2 -0.330 3.630 3.960 0.000 0.000 0.257 204 G HA3 -0.330 3.630 3.960 0.000 0.000 0.257 204 G C 0.397 175.219 174.900 -0.130 0.000 0.997 204 G CA -0.048 44.903 45.100 -0.249 0.000 0.708 204 G HN 0.459 nan 8.290 nan 0.000 0.520 205 F N -1.580 118.284 119.950 -0.145 0.000 3.100 205 F HA -0.296 4.231 4.527 0.000 0.000 0.283 205 F C 2.005 177.776 175.800 -0.047 0.000 0.900 205 F CA 1.843 59.740 58.000 -0.170 0.000 1.010 205 F CB -1.859 37.039 39.000 -0.170 0.000 1.029 205 F HN 0.649 nan 8.300 nan 0.000 0.637 206 K N -0.802 119.619 120.400 0.035 0.000 2.288 206 K HA -0.003 4.317 4.320 0.000 0.000 0.201 206 K C 0.906 177.542 176.600 0.060 0.000 1.048 206 K CA 1.036 57.341 56.287 0.030 0.000 0.956 206 K CB 0.501 32.983 32.500 -0.029 0.000 0.746 206 K HN 0.401 nan 8.250 nan 0.000 0.461 207 M N 1.495 121.106 119.600 0.017 0.000 2.371 207 M HA 0.298 4.778 4.480 0.000 0.000 0.287 207 M C -2.166 174.070 176.300 -0.106 0.000 1.149 207 M CA -0.790 54.504 55.300 -0.010 0.000 0.929 207 M CB 2.520 35.103 32.600 -0.029 0.000 1.683 207 M HN -0.119 nan 8.290 nan 0.000 0.470 208 V N 3.783 123.588 119.914 -0.182 0.000 2.760 208 V HA 0.508 4.628 4.120 0.000 0.000 0.309 208 V C -0.763 175.211 176.094 -0.200 0.000 1.077 208 V CA -0.744 61.381 62.300 -0.292 0.000 0.910 208 V CB 2.405 33.800 31.823 -0.713 0.000 1.008 208 V HN 0.827 nan 8.190 nan 0.000 0.424 209 E N 3.790 123.900 120.200 -0.150 0.000 2.151 209 E HA 0.591 4.942 4.350 0.000 0.000 0.275 209 E C -0.937 175.595 176.600 -0.114 0.000 0.936 209 E CA -0.568 55.761 56.400 -0.118 0.000 0.777 209 E CB 1.939 31.589 29.700 -0.084 0.000 1.108 209 E HN 0.773 nan 8.360 nan 0.000 0.401 210 Q N 0.875 120.602 119.800 -0.123 0.000 2.397 210 Q HA 0.811 5.151 4.340 0.000 0.000 0.275 210 Q C -1.522 174.364 176.000 -0.190 0.000 1.090 210 Q CA -1.245 54.488 55.803 -0.117 0.000 0.809 210 Q CB 2.148 30.859 28.738 -0.045 0.000 1.362 210 Q HN 0.415 nan 8.270 nan 0.000 0.431 211 A N 1.449 124.143 122.820 -0.210 0.000 2.386 211 A HA 0.645 4.965 4.320 0.000 0.000 0.311 211 A C -1.302 176.091 177.584 -0.317 0.000 1.068 211 A CA -0.614 51.254 52.037 -0.282 0.000 0.743 211 A CB 1.956 20.804 19.000 -0.254 0.000 1.258 211 A HN 0.768 nan 8.150 nan 0.000 0.429 212 E N 1.605 121.638 120.200 -0.279 0.000 2.234 212 E HA 0.509 4.859 4.350 0.000 0.000 0.266 212 E C -1.813 174.933 176.600 0.243 0.000 0.877 212 E CA -0.322 56.036 56.400 -0.070 0.000 0.758 212 E CB 1.338 31.076 29.700 0.062 0.000 1.170 212 E HN 0.703 nan 8.360 nan 0.000 0.415 213 Y N 1.193 121.574 120.300 0.135 0.000 2.352 213 Y HA 0.699 5.249 4.550 0.000 0.000 0.339 213 Y C 0.085 176.062 175.900 0.129 0.000 0.992 213 Y CA -1.258 56.925 58.100 0.139 0.000 1.100 213 Y CB 2.202 40.712 38.460 0.083 0.000 1.192 213 Y HN 0.526 nan 8.280 nan 0.000 0.458 214 A N 2.006 124.985 122.820 0.265 0.000 2.459 214 A HA 0.760 5.080 4.320 0.000 0.000 0.296 214 A C -1.039 176.545 177.584 0.001 0.000 1.039 214 A CA -0.627 51.446 52.037 0.060 0.000 0.698 214 A CB 1.630 20.667 19.000 0.062 0.000 1.261 214 A HN 0.593 nan 8.150 nan 0.000 0.405 215 T N 1.592 116.099 114.554 -0.079 0.000 2.928 215 T HA 0.658 5.008 4.350 0.000 0.000 0.296 215 T C 0.051 174.681 174.700 -0.117 0.000 1.000 215 T CA 0.140 62.189 62.100 -0.085 0.000 0.989 215 T CB 1.586 70.433 68.868 -0.035 0.000 1.005 215 T HN 1.425 nan 8.240 nan 0.000 0.442 216 A N 3.213 125.843 122.820 -0.316 0.000 2.340 216 A HA 0.746 5.066 4.320 0.000 0.000 0.268 216 A C -0.168 177.379 177.584 -0.061 0.000 1.100 216 A CA -0.152 51.667 52.037 -0.363 0.000 0.803 216 A CB -0.147 18.155 19.000 -1.163 0.000 1.043 216 A HN 1.130 nan 8.150 nan 0.000 0.488 217 H N -1.942 117.115 119.070 -0.021 0.000 3.042 217 H HA 0.641 5.197 4.556 0.000 0.000 0.346 217 H C -0.673 174.778 175.328 0.205 0.000 1.294 217 H CA -0.541 55.534 56.048 0.044 0.000 1.141 217 H CB 0.695 30.461 29.762 0.007 0.000 1.872 217 H HN 0.768 nan 8.280 nan 0.000 0.541 218 V N -1.796 118.260 119.914 0.236 0.000 3.345 218 V HA 0.463 4.583 4.120 0.000 0.000 0.308 218 V C 0.440 176.734 176.094 0.332 0.000 1.168 218 V CA -0.949 61.536 62.300 0.307 0.000 1.024 218 V CB 1.430 33.394 31.823 0.234 0.000 1.211 218 V HN 1.063 nan 8.190 nan 0.000 0.461 219 C N 1.576 121.068 119.300 0.319 0.000 2.629 219 C HA 0.188 4.648 4.460 0.000 0.000 0.410 219 C C 1.759 176.820 174.990 0.118 0.000 1.339 219 C CA 0.334 59.460 59.018 0.181 0.000 1.810 219 C CB -1.099 26.763 27.740 0.204 0.000 2.549 219 C HN 1.037 nan 8.230 nan 0.000 0.589 220 D N 2.907 123.345 120.400 0.063 0.000 2.269 220 D HA -0.030 4.610 4.640 0.000 0.000 0.208 220 D C 0.756 177.068 176.300 0.021 0.000 0.963 220 D CA 0.746 54.763 54.000 0.028 0.000 0.864 220 D CB 0.159 40.949 40.800 -0.017 0.000 0.936 220 D HN 0.638 nan 8.370 nan 0.000 0.505 221 L N 2.268 123.505 121.223 0.022 0.000 2.439 221 L HA 0.174 4.514 4.340 0.000 0.000 0.269 221 L C -1.514 175.370 176.870 0.023 0.000 1.179 221 L CA -1.472 53.377 54.840 0.015 0.000 0.828 221 L CB 0.232 42.298 42.059 0.013 0.000 1.106 221 L HN -0.008 nan 8.230 nan 0.000 0.467 222 P HA 0.161 nan 4.420 nan 0.000 0.273 222 P C -0.906 176.404 177.300 0.018 0.000 1.250 222 P CA -0.368 62.741 63.100 0.015 0.000 0.793 222 P CB 0.790 32.495 31.700 0.009 0.000 1.011 223 K N 0.309 120.719 120.400 0.017 0.000 2.209 223 K HA 0.445 4.765 4.320 0.000 0.000 0.238 223 K C -1.550 175.055 176.600 0.009 0.000 1.028 223 K CA -1.096 55.200 56.287 0.015 0.000 0.935 223 K CB -0.963 31.546 32.500 0.016 0.000 1.162 223 K HN 0.459 nan 8.250 nan 0.000 0.485 224 P HA 0.000 nan 4.420 nan 0.000 0.216 224 P CA 0.000 63.102 63.100 0.003 0.000 0.800 224 P CB 0.000 31.701 31.700 0.001 0.000 0.726