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 1b99_1_D DATA FIRST_RESID 6 DATA SEQUENCE VNKERTFLAV KPDGVARGLV GEIIARYEKK GFVLVGLKQL VPTKDLAESH DATA SEQUENCE YAEHKERPFF GGLVSFITSG PVVAMVFEGK GVVASARLMI GVTNPLASAP DATA SEQUENCE GSIRGDFGVD VGRNIIHGSD SVESANREIA LWFKPEELLT EVKPNPNLYE 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 6 V HA 0.000 nan 4.120 nan 0.000 0.244 6 V C 0.000 176.041 176.094 -0.089 0.000 1.182 6 V CA 0.000 62.263 62.300 -0.062 0.000 1.235 6 V CB 0.000 31.796 31.823 -0.045 0.000 1.184 7 N N 2.535 121.132 118.700 -0.171 0.000 2.268 7 N HA 0.147 4.858 4.740 -0.048 0.000 0.204 7 N C 0.723 176.161 175.510 -0.120 0.000 1.124 7 N CA -0.100 52.806 53.050 -0.240 0.000 0.838 7 N CB 0.318 38.388 38.487 -0.696 0.000 0.994 7 N HN 0.470 nan 8.380 nan 0.000 0.489 8 K N 1.754 122.107 120.400 -0.079 0.000 2.577 8 K HA 0.131 4.422 4.320 -0.048 0.000 0.210 8 K C -0.295 176.286 176.600 -0.032 0.000 1.048 8 K CA -0.187 56.074 56.287 -0.044 0.000 1.188 8 K CB 0.022 32.498 32.500 -0.041 0.000 0.910 8 K HN 0.132 nan 8.250 nan 0.000 0.483 9 E N 1.006 121.187 120.200 -0.033 0.000 2.331 9 E HA 0.167 4.488 4.350 -0.048 0.000 0.272 9 E C -0.718 175.848 176.600 -0.056 0.000 1.036 9 E CA -0.424 55.953 56.400 -0.039 0.000 0.864 9 E CB 0.649 30.326 29.700 -0.038 0.000 1.035 9 E HN 0.206 nan 8.360 nan 0.000 0.408 10 R N 1.830 122.296 120.500 -0.056 0.000 2.807 10 R HA 0.464 4.775 4.340 -0.048 0.000 0.276 10 R C -0.825 175.437 176.300 -0.064 0.000 0.979 10 R CA -0.836 55.224 56.100 -0.068 0.000 0.928 10 R CB 2.298 32.567 30.300 -0.053 0.000 1.191 10 R HN 0.467 nan 8.270 nan 0.000 0.471 11 T N 0.687 115.195 114.554 -0.077 0.000 2.896 11 T HA 0.516 4.837 4.350 -0.048 0.000 0.297 11 T C -1.833 172.864 174.700 -0.005 0.000 1.108 11 T CA -0.555 61.515 62.100 -0.049 0.000 1.004 11 T CB 1.112 69.902 68.868 -0.130 0.000 1.159 11 T HN 0.369 nan 8.240 nan 0.000 0.499 12 F N 4.295 124.187 119.950 -0.096 0.000 2.411 12 F HA 0.740 5.235 4.527 -0.054 0.000 0.352 12 F C -1.392 174.354 175.800 -0.090 0.000 1.123 12 F CA -0.912 57.035 58.000 -0.088 0.000 1.044 12 F CB 0.516 39.508 39.000 -0.012 0.000 1.135 12 F HN 0.424 nan 8.300 nan 0.000 0.461 13 L N 5.441 126.137 121.223 -0.879 0.000 2.333 13 L HA 0.912 5.223 4.340 -0.048 0.000 0.269 13 L C -0.714 175.588 176.870 -0.948 0.000 1.010 13 L CA -1.076 53.362 54.840 -0.671 0.000 0.818 13 L CB 2.017 43.818 42.059 -0.430 0.000 1.306 13 L HN 0.726 nan 8.230 nan 0.000 0.430 14 A N 1.643 124.159 122.820 -0.507 0.000 2.466 14 A HA 0.619 4.910 4.320 -0.048 0.000 0.284 14 A C -1.087 176.401 177.584 -0.159 0.000 1.049 14 A CA -0.464 51.313 52.037 -0.434 0.000 0.760 14 A CB 1.232 19.925 19.000 -0.513 0.000 1.274 14 A HN 0.318 nan 8.150 nan 0.000 0.412 15 V N 3.501 123.346 119.914 -0.114 0.000 2.470 15 V HA 0.133 4.224 4.120 -0.048 0.000 0.276 15 V C 0.617 176.698 176.094 -0.021 0.000 1.040 15 V CA 0.051 62.334 62.300 -0.028 0.000 1.008 15 V CB 0.398 32.211 31.823 -0.017 0.000 0.990 15 V HN 0.886 nan 8.190 nan 0.000 0.477 16 K N 5.803 126.225 120.400 0.036 0.000 2.120 16 K HA 0.244 4.535 4.320 -0.048 0.000 0.245 16 K C -1.531 175.062 176.600 -0.012 0.000 1.024 16 K CA -1.272 55.035 56.287 0.034 0.000 0.906 16 K CB 0.179 32.792 32.500 0.190 0.000 1.051 16 K HN 0.254 nan 8.250 nan 0.000 0.491 17 P HA -0.306 nan 4.420 nan 0.000 0.220 17 P C 0.531 177.834 177.300 0.005 0.000 1.155 17 P CA 1.735 64.724 63.100 -0.185 0.000 0.880 17 P CB 0.047 31.424 31.700 -0.539 0.000 0.790 18 D N -1.478 119.041 120.400 0.198 0.000 2.144 18 D HA -0.098 4.513 4.640 -0.048 0.000 0.200 18 D C 2.201 178.565 176.300 0.106 0.000 0.978 18 D CA 1.753 55.891 54.000 0.230 0.000 0.833 18 D CB -1.434 39.574 40.800 0.346 0.000 0.961 18 D HN 0.173 nan 8.370 nan 0.000 0.470 19 G N 0.868 109.720 108.800 0.087 0.000 2.402 19 G HA2 -0.143 3.788 3.960 -0.048 0.000 0.216 19 G HA3 -0.143 3.788 3.960 -0.048 0.000 0.216 19 G C 1.936 176.828 174.900 -0.013 0.000 1.162 19 G CA 0.888 46.001 45.100 0.022 0.000 0.777 19 G HN 0.288 nan 8.290 nan 0.000 0.539 20 V N 1.374 121.286 119.914 -0.004 0.000 2.379 20 V HA -0.038 4.053 4.120 -0.048 0.000 0.245 20 V C 3.280 179.366 176.094 -0.013 0.000 1.044 20 V CA 1.868 64.159 62.300 -0.016 0.000 1.036 20 V CB -0.585 31.226 31.823 -0.019 0.000 0.664 20 V HN 0.440 nan 8.190 nan 0.000 0.453 21 A N -0.222 122.598 122.820 0.001 0.000 2.070 21 A HA -0.165 4.126 4.320 -0.048 0.000 0.220 21 A C 2.198 179.783 177.584 0.002 0.000 1.159 21 A CA 1.330 53.371 52.037 0.007 0.000 0.656 21 A CB -0.407 18.610 19.000 0.028 0.000 0.800 21 A HN 0.538 nan 8.150 nan 0.000 0.453 22 R N -1.283 119.213 120.500 -0.007 0.000 2.334 22 R HA 0.244 4.555 4.340 -0.048 0.000 0.220 22 R C 0.990 177.254 176.300 -0.060 0.000 0.917 22 R CA 0.437 56.522 56.100 -0.026 0.000 1.073 22 R CB -0.005 30.280 30.300 -0.026 0.000 1.056 22 R HN 0.594 nan 8.270 nan 0.000 0.506 23 G N 1.349 110.115 108.800 -0.055 0.000 2.221 23 G HA2 -0.250 3.681 3.960 -0.048 0.000 0.265 23 G HA3 -0.250 3.681 3.960 -0.048 0.000 0.265 23 G C 0.418 175.251 174.900 -0.113 0.000 1.041 23 G CA -0.028 45.033 45.100 -0.066 0.000 0.807 23 G HN 0.328 nan 8.290 nan 0.000 0.502 24 L N -0.527 120.612 121.223 -0.140 0.000 2.640 24 L HA 0.125 4.436 4.340 -0.048 0.000 0.230 24 L C 2.639 179.439 176.870 -0.117 0.000 1.123 24 L CA 0.050 54.759 54.840 -0.218 0.000 0.900 24 L CB 0.004 41.868 42.059 -0.324 0.000 1.146 24 L HN 0.208 nan 8.230 nan 0.000 0.484 25 V N 1.062 120.942 119.914 -0.058 0.000 2.231 25 V HA -0.287 3.804 4.120 -0.048 0.000 0.248 25 V C 2.651 178.754 176.094 0.014 0.000 1.054 25 V CA 2.460 64.753 62.300 -0.012 0.000 1.015 25 V CB -1.207 30.613 31.823 -0.005 0.000 0.638 25 V HN 0.588 nan 8.190 nan 0.000 0.444 26 G N -0.522 108.280 108.800 0.003 0.000 2.422 26 G HA2 -0.314 3.617 3.960 -0.048 0.000 0.218 26 G HA3 -0.314 3.617 3.960 -0.048 0.000 0.218 26 G C 1.493 176.410 174.900 0.029 0.000 1.146 26 G CA 1.076 46.190 45.100 0.024 0.000 0.769 26 G HN 0.584 nan 8.290 nan 0.000 0.547 27 E N 0.746 120.942 120.200 -0.007 0.000 2.077 27 E HA -0.089 4.232 4.350 -0.048 0.000 0.193 27 E C 2.355 178.982 176.600 0.045 0.000 0.989 27 E CA 0.962 57.365 56.400 0.004 0.000 0.800 27 E CB -0.423 29.234 29.700 -0.072 0.000 0.746 27 E HN 0.496 nan 8.360 nan 0.000 0.452 28 I N 0.252 120.853 120.570 0.052 0.000 2.252 28 I HA -0.217 3.924 4.170 -0.048 0.000 0.245 28 I C 2.319 178.572 176.117 0.226 0.000 1.102 28 I CA 0.948 62.326 61.300 0.130 0.000 1.385 28 I CB -0.225 37.859 38.000 0.141 0.000 1.064 28 I HN 0.181 nan 8.210 nan 0.000 0.414 29 I N 0.771 121.472 120.570 0.217 0.000 2.226 29 I HA -0.285 3.856 4.170 -0.048 0.000 0.245 29 I C 2.789 179.049 176.117 0.239 0.000 1.100 29 I CA 1.302 62.792 61.300 0.317 0.000 1.374 29 I CB -0.507 37.635 38.000 0.237 0.000 1.057 29 I HN 0.189 nan 8.210 nan 0.000 0.413 30 A N 0.914 123.807 122.820 0.122 0.000 1.933 30 A HA -0.194 4.097 4.320 -0.048 0.000 0.218 30 A C 2.392 179.968 177.584 -0.013 0.000 1.175 30 A CA 1.338 53.411 52.037 0.060 0.000 0.628 30 A CB -0.528 18.494 19.000 0.037 0.000 0.814 30 A HN 0.322 nan 8.150 nan 0.000 0.444 31 R N -1.833 118.620 120.500 -0.078 0.000 2.081 31 R HA -0.162 4.149 4.340 -0.048 0.000 0.235 31 R C 1.950 178.029 176.300 -0.369 0.000 1.131 31 R CA 1.847 57.800 56.100 -0.246 0.000 0.960 31 R CB -0.487 29.601 30.300 -0.353 0.000 0.856 31 R HN 0.675 nan 8.270 nan 0.000 0.436 32 Y N 0.885 121.073 120.300 -0.187 0.000 2.263 32 Y HA -0.095 4.427 4.550 -0.048 0.000 0.292 32 Y C 2.189 177.924 175.900 -0.275 0.000 1.130 32 Y CA 1.009 58.878 58.100 -0.386 0.000 1.179 32 Y CB -0.110 37.710 38.460 -1.066 0.000 0.998 32 Y HN 0.105 nan 8.280 nan 0.000 0.532 33 E N 0.169 120.390 120.200 0.034 0.000 2.106 33 E HA -0.180 4.141 4.350 -0.048 0.000 0.192 33 E C 1.964 178.550 176.600 -0.023 0.000 0.984 33 E CA 0.959 57.413 56.400 0.091 0.000 0.806 33 E CB -0.095 29.690 29.700 0.142 0.000 0.750 33 E HN 0.453 nan 8.360 nan 0.000 0.458 34 K N 0.838 121.196 120.400 -0.070 0.000 2.097 34 K HA -0.171 4.120 4.320 -0.048 0.000 0.206 34 K C 2.132 178.632 176.600 -0.167 0.000 1.049 34 K CA 1.037 57.262 56.287 -0.102 0.000 0.933 34 K CB -0.032 32.406 32.500 -0.103 0.000 0.717 34 K HN -0.144 nan 8.250 nan 0.000 0.442 35 K N -0.231 120.027 120.400 -0.237 0.000 2.097 35 K HA -0.125 4.167 4.320 -0.048 0.000 0.206 35 K C 1.041 177.355 176.600 -0.476 0.000 1.049 35 K CA 1.859 57.924 56.287 -0.369 0.000 0.933 35 K CB 0.063 32.295 32.500 -0.447 0.000 0.717 35 K HN 0.303 nan 8.250 nan 0.000 0.442 36 G N -1.962 106.600 108.800 -0.396 0.000 2.198 36 G HA2 -0.121 3.810 3.960 -0.048 0.000 0.156 36 G HA3 -0.121 3.810 3.960 -0.048 0.000 0.156 36 G C -0.334 174.460 174.900 -0.176 0.000 1.012 36 G CA -0.287 44.627 45.100 -0.309 0.000 0.692 36 G HN 0.091 nan 8.290 nan 0.000 0.492 37 F N 0.878 120.871 119.950 0.072 0.000 2.389 37 F HA 0.635 5.126 4.527 -0.059 0.000 0.337 37 F C 0.885 176.886 175.800 0.334 0.000 1.112 37 F CA -1.218 56.888 58.000 0.175 0.000 1.192 37 F CB 1.534 40.581 39.000 0.079 0.000 1.185 37 F HN -0.065 nan 8.300 nan 0.000 0.552 38 V N 4.234 124.479 119.914 0.552 0.000 2.439 38 V HA 0.195 4.286 4.120 -0.048 0.000 0.282 38 V C -0.289 175.933 176.094 0.212 0.000 1.039 38 V CA -0.898 61.613 62.300 0.351 0.000 0.913 38 V CB 1.576 33.520 31.823 0.200 0.000 0.983 38 V HN 0.477 nan 8.190 nan 0.000 0.460 39 L N 5.918 127.122 121.223 -0.031 0.000 2.433 39 L HA 0.213 4.524 4.340 -0.048 0.000 0.284 39 L C 0.840 177.540 176.870 -0.282 0.000 1.120 39 L CA 0.849 55.391 54.840 -0.497 0.000 0.879 39 L CB 0.872 42.690 42.059 -0.402 0.000 1.232 39 L HN 0.514 nan 8.230 nan 0.000 0.454 40 V N 4.121 123.849 119.914 -0.310 0.000 3.235 40 V HA 0.354 4.446 4.120 -0.048 0.000 0.259 40 V C 1.090 177.036 176.094 -0.247 0.000 1.133 40 V CA 0.916 63.090 62.300 -0.211 0.000 1.128 40 V CB -0.300 31.421 31.823 -0.172 0.000 0.757 40 V HN 0.879 nan 8.190 nan 0.000 0.469 41 G N -0.191 108.392 108.800 -0.360 0.000 2.732 41 G HA2 0.589 4.520 3.960 -0.048 0.000 0.296 41 G HA3 0.589 4.520 3.960 -0.048 0.000 0.296 41 G C -2.244 172.530 174.900 -0.210 0.000 1.448 41 G CA -0.366 44.539 45.100 -0.325 0.000 0.911 41 G HN 0.020 nan 8.290 nan 0.000 0.528 42 L N 0.968 122.256 121.223 0.109 0.000 2.549 42 L HA 0.904 5.215 4.340 -0.048 0.000 0.259 42 L C -1.067 175.929 176.870 0.210 0.000 0.934 42 L CA -0.678 54.237 54.840 0.125 0.000 0.865 42 L CB 2.034 44.081 42.059 -0.019 0.000 1.352 42 L HN 0.958 nan 8.230 nan 0.000 0.410 43 K N 3.155 123.665 120.400 0.184 0.000 2.639 43 K HA 0.433 4.724 4.320 -0.048 0.000 0.279 43 K C -2.089 174.550 176.600 0.065 0.000 0.976 43 K CA -0.926 55.419 56.287 0.097 0.000 0.861 43 K CB 1.505 34.035 32.500 0.050 0.000 1.436 43 K HN 0.682 nan 8.250 nan 0.000 0.400 44 Q N 2.932 122.754 119.800 0.035 0.000 2.309 44 Q HA 0.741 5.052 4.340 -0.048 0.000 0.264 44 Q C -1.241 174.772 176.000 0.022 0.000 1.008 44 Q CA -0.886 54.934 55.803 0.029 0.000 0.853 44 Q CB 1.438 30.184 28.738 0.015 0.000 1.314 44 Q HN 0.702 nan 8.270 nan 0.000 0.448 45 L N -0.460 120.786 121.223 0.037 0.000 2.838 45 L HA 0.683 4.994 4.340 -0.048 0.000 0.266 45 L C -1.601 175.281 176.870 0.020 0.000 1.040 45 L CA -1.246 53.605 54.840 0.018 0.000 0.906 45 L CB 1.611 43.676 42.059 0.011 0.000 1.501 45 L HN 0.350 nan 8.230 nan 0.000 0.407 46 V N 1.719 121.623 119.914 -0.017 0.000 2.328 46 V HA 0.426 4.517 4.120 -0.048 0.000 0.278 46 V C -1.998 174.061 176.094 -0.059 0.000 1.021 46 V CA -1.327 60.954 62.300 -0.031 0.000 0.838 46 V CB 0.919 32.716 31.823 -0.043 0.000 0.999 46 V HN 0.668 nan 8.190 nan 0.000 0.447 47 P HA 0.111 nan 4.420 nan 0.000 0.267 47 P C 0.038 177.246 177.300 -0.153 0.000 1.200 47 P CA 0.324 63.329 63.100 -0.159 0.000 0.772 47 P CB 0.444 32.089 31.700 -0.092 0.000 0.855 48 T N 1.114 115.544 114.554 -0.206 0.000 2.934 48 T HA 0.153 4.474 4.350 -0.048 0.000 0.283 48 T C 1.315 175.933 174.700 -0.136 0.000 1.005 48 T CA -0.661 61.349 62.100 -0.149 0.000 1.041 48 T CB 0.443 69.220 68.868 -0.150 0.000 1.042 48 T HN 0.220 nan 8.240 nan 0.000 0.505 49 K N 1.182 121.529 120.400 -0.088 0.000 2.044 49 K HA -0.139 4.152 4.320 -0.048 0.000 0.210 49 K C 1.671 178.236 176.600 -0.060 0.000 1.049 49 K CA 2.237 58.487 56.287 -0.061 0.000 0.927 49 K CB -0.270 32.208 32.500 -0.036 0.000 0.713 49 K HN 0.695 nan 8.250 nan 0.000 0.443 50 D N 0.961 121.317 120.400 -0.072 0.000 2.133 50 D HA -0.216 4.395 4.640 -0.048 0.000 0.195 50 D C 2.056 178.294 176.300 -0.104 0.000 0.997 50 D CA 1.020 54.980 54.000 -0.067 0.000 0.840 50 D CB -0.280 40.472 40.800 -0.080 0.000 0.947 50 D HN 0.121 nan 8.370 nan 0.000 0.452 51 L N 1.030 122.134 121.223 -0.199 0.000 2.044 51 L HA -0.022 4.289 4.340 -0.048 0.000 0.205 51 L C 2.375 179.103 176.870 -0.237 0.000 1.075 51 L CA 1.626 56.266 54.840 -0.335 0.000 0.747 51 L CB -0.521 41.176 42.059 -0.603 0.000 0.903 51 L HN -0.029 nan 8.230 nan 0.000 0.435 52 A N -0.730 121.997 122.820 -0.155 0.000 1.908 52 A HA -0.236 4.055 4.320 -0.048 0.000 0.218 52 A C 2.173 179.840 177.584 0.139 0.000 1.181 52 A CA 1.970 54.014 52.037 0.011 0.000 0.627 52 A CB -0.628 18.393 19.000 0.035 0.000 0.818 52 A HN 0.617 nan 8.150 nan 0.000 0.445 53 E N -0.228 120.021 120.200 0.081 0.000 2.072 53 E HA -0.098 4.223 4.350 -0.048 0.000 0.191 53 E C 2.321 179.076 176.600 0.258 0.000 0.985 53 E CA 1.280 57.799 56.400 0.199 0.000 0.801 53 E CB -0.155 29.652 29.700 0.178 0.000 0.750 53 E HN 0.597 nan 8.360 nan 0.000 0.452 54 S N 0.209 115.980 115.700 0.119 0.000 2.383 54 S HA -0.179 4.262 4.470 -0.048 0.000 0.227 54 S C 1.807 176.469 174.600 0.102 0.000 1.026 54 S CA 1.312 59.562 58.200 0.085 0.000 0.981 54 S CB -0.326 62.872 63.200 -0.004 0.000 0.818 54 S HN 0.369 nan 8.310 nan 0.000 0.472 55 H N 0.352 119.407 119.070 -0.025 0.000 2.319 55 H HA -0.083 4.444 4.556 -0.048 0.000 0.299 55 H C 0.740 176.019 175.328 -0.082 0.000 1.092 55 H CA 1.708 57.708 56.048 -0.079 0.000 1.302 55 H CB -0.228 29.448 29.762 -0.144 0.000 1.373 55 H HN 0.394 nan 8.280 nan 0.000 0.497 56 Y N 0.294 120.661 120.300 0.113 0.000 2.596 56 Y HA 0.356 4.879 4.550 -0.045 0.000 0.316 56 Y C 1.991 178.087 175.900 0.327 0.000 1.156 56 Y CA 0.164 58.312 58.100 0.079 0.000 1.300 56 Y CB -0.599 37.936 38.460 0.124 0.000 1.130 56 Y HN 0.406 nan 8.280 nan 0.000 0.518 57 A N 0.275 123.294 122.820 0.331 0.000 1.915 57 A HA -0.331 3.960 4.320 -0.048 0.000 0.220 57 A C 2.087 179.771 177.584 0.166 0.000 1.198 57 A CA 2.347 54.518 52.037 0.224 0.000 0.647 57 A CB -0.468 18.604 19.000 0.120 0.000 0.825 57 A HN 0.506 nan 8.150 nan 0.000 0.456 58 E N -1.144 119.205 120.200 0.248 0.000 2.219 58 E HA -0.206 4.115 4.350 -0.048 0.000 0.198 58 E C 1.238 178.046 176.600 0.347 0.000 0.998 58 E CA 1.484 58.060 56.400 0.294 0.000 0.818 58 E CB -0.187 29.739 29.700 0.377 0.000 0.741 58 E HN 0.834 nan 8.360 nan 0.000 0.477 59 H N -0.474 118.670 119.070 0.124 0.000 2.529 59 H HA 0.102 4.630 4.556 -0.047 0.000 0.277 59 H C 1.227 176.321 175.328 -0.391 0.000 1.004 59 H CA 0.399 56.490 56.048 0.071 0.000 1.167 59 H CB -0.035 29.982 29.762 0.424 0.000 1.445 59 H HN 0.201 nan 8.280 nan 0.000 0.554 60 K N 0.962 120.916 120.400 -0.744 0.000 2.173 60 K HA -0.208 4.083 4.320 -0.048 0.000 0.207 60 K C 0.707 176.817 176.600 -0.817 0.000 1.046 60 K CA 2.001 57.318 56.287 -1.616 0.000 0.929 60 K CB -0.027 31.943 32.500 -0.883 0.000 0.720 60 K HN 0.223 nan 8.250 nan 0.000 0.453 61 E N 0.260 120.206 120.200 -0.424 0.000 2.442 61 E HA 0.068 4.389 4.350 -0.048 0.000 0.195 61 E C 0.219 176.672 176.600 -0.245 0.000 1.030 61 E CA -0.018 56.225 56.400 -0.262 0.000 0.869 61 E CB 0.161 29.753 29.700 -0.179 0.000 0.857 61 E HN 0.084 nan 8.360 nan 0.000 0.505 62 R N 0.904 121.217 120.500 -0.311 0.000 2.615 62 R HA 0.153 4.464 4.340 -0.048 0.000 0.270 62 R C -1.615 174.444 176.300 -0.402 0.000 1.081 62 R CA -1.899 53.921 56.100 -0.466 0.000 1.154 62 R CB -0.126 29.663 30.300 -0.852 0.000 1.063 62 R HN -0.090 nan 8.270 nan 0.000 0.519 63 P HA -0.124 nan 4.420 nan 0.000 0.214 63 P C 0.608 177.861 177.300 -0.077 0.000 1.162 63 P CA 1.346 64.338 63.100 -0.180 0.000 0.879 63 P CB -0.154 31.489 31.700 -0.096 0.000 0.786 64 F N -2.470 117.538 119.950 0.098 0.000 2.494 64 F HA -0.015 4.482 4.527 -0.048 0.000 0.298 64 F C 1.945 177.805 175.800 0.100 0.000 1.106 64 F CA -0.077 57.970 58.000 0.079 0.000 1.452 64 F CB -2.004 37.028 39.000 0.053 0.000 1.085 64 F HN -0.192 nan 8.300 nan 0.000 0.569 65 F N 2.525 122.486 119.950 0.018 0.000 2.063 65 F HA -0.132 4.366 4.527 -0.048 0.000 0.298 65 F C 2.465 178.296 175.800 0.051 0.000 1.105 65 F CA 1.752 59.783 58.000 0.052 0.000 1.215 65 F CB -0.989 38.007 39.000 -0.007 0.000 0.972 65 F HN 0.101 nan 8.300 nan 0.000 0.483 66 G N -0.797 108.065 108.800 0.104 0.000 2.440 66 G HA2 -0.247 3.684 3.960 -0.048 0.000 0.218 66 G HA3 -0.247 3.684 3.960 -0.048 0.000 0.218 66 G C 1.927 176.805 174.900 -0.036 0.000 1.154 66 G CA 0.790 45.890 45.100 -0.000 0.000 0.767 66 G HN 0.671 nan 8.290 nan 0.000 0.552 67 G N 0.479 109.296 108.800 0.028 0.000 2.422 67 G HA2 -0.055 3.876 3.960 -0.048 0.000 0.218 67 G HA3 -0.055 3.876 3.960 -0.048 0.000 0.218 67 G C 1.782 176.691 174.900 0.015 0.000 1.140 67 G CA 0.639 45.761 45.100 0.037 0.000 0.775 67 G HN 0.431 nan 8.290 nan 0.000 0.545 68 L N 0.203 121.374 121.223 -0.087 0.000 1.988 68 L HA -0.072 4.239 4.340 -0.048 0.000 0.207 68 L C 2.982 179.781 176.870 -0.118 0.000 1.071 68 L CA 0.641 55.342 54.840 -0.232 0.000 0.744 68 L CB -0.704 40.915 42.059 -0.734 0.000 0.893 68 L HN 0.064 nan 8.230 nan 0.000 0.433 69 V N -0.855 118.918 119.914 -0.236 0.000 2.392 69 V HA -0.305 3.786 4.120 -0.048 0.000 0.249 69 V C 2.718 178.800 176.094 -0.019 0.000 1.059 69 V CA 2.022 64.257 62.300 -0.109 0.000 1.051 69 V CB -0.474 31.176 31.823 -0.289 0.000 0.658 69 V HN 0.450 nan 8.190 nan 0.000 0.455 70 S N -0.612 115.083 115.700 -0.008 0.000 2.345 70 S HA -0.187 4.254 4.470 -0.048 0.000 0.220 70 S C 1.907 176.564 174.600 0.096 0.000 1.031 70 S CA 1.771 59.995 58.200 0.039 0.000 0.996 70 S CB -0.386 62.843 63.200 0.050 0.000 0.882 70 S HN 0.565 nan 8.310 nan 0.000 0.445 71 F N 1.988 121.937 119.950 -0.002 0.000 2.084 71 F HA 0.091 4.590 4.527 -0.047 0.000 0.296 71 F C 2.004 177.834 175.800 0.051 0.000 1.111 71 F CA 1.345 59.358 58.000 0.021 0.000 1.224 71 F CB -0.612 38.399 39.000 0.019 0.000 0.991 71 F HN 0.220 nan 8.300 nan 0.000 0.471 72 I N 0.304 120.853 120.570 -0.034 0.000 2.423 72 I HA -0.282 3.859 4.170 -0.048 0.000 0.254 72 I C 1.754 177.807 176.117 -0.107 0.000 1.151 72 I CA 1.968 63.218 61.300 -0.085 0.000 1.421 72 I CB -0.428 37.701 38.000 0.215 0.000 1.079 72 I HN 0.425 nan 8.210 nan 0.000 0.431 73 T N -4.235 110.274 114.554 -0.074 0.000 3.086 73 T HA 0.117 4.438 4.350 -0.048 0.000 0.250 73 T C 1.517 176.165 174.700 -0.087 0.000 1.074 73 T CA 0.281 62.339 62.100 -0.070 0.000 0.988 73 T CB 0.162 69.002 68.868 -0.046 0.000 0.988 73 T HN 0.102 nan 8.240 nan 0.000 0.530 74 S N 0.773 116.393 115.700 -0.133 0.000 2.515 74 S HA 0.447 4.889 4.470 -0.048 0.000 0.231 74 S C 1.115 175.647 174.600 -0.113 0.000 0.987 74 S CA 0.304 58.442 58.200 -0.102 0.000 0.936 74 S CB -0.075 63.079 63.200 -0.076 0.000 0.766 74 S HN 0.954 nan 8.310 nan 0.000 0.528 75 G N 1.256 109.965 108.800 -0.152 0.000 2.488 75 G HA2 0.446 4.377 3.960 -0.048 0.000 0.301 75 G HA3 0.446 4.377 3.960 -0.048 0.000 0.301 75 G C -3.460 171.381 174.900 -0.097 0.000 1.339 75 G CA -1.061 43.972 45.100 -0.111 0.000 0.803 75 G HN -0.129 nan 8.290 nan 0.000 0.482 76 P HA 0.410 nan 4.420 nan 0.000 0.269 76 P C -0.664 176.614 177.300 -0.035 0.000 1.209 76 P CA -0.055 63.024 63.100 -0.035 0.000 0.776 76 P CB 1.794 33.480 31.700 -0.024 0.000 0.876 77 V N 3.283 123.200 119.914 0.005 0.000 2.735 77 V HA 0.221 4.312 4.120 -0.048 0.000 0.310 77 V C -0.004 176.098 176.094 0.012 0.000 1.061 77 V CA -0.811 61.492 62.300 0.005 0.000 0.913 77 V CB 2.625 34.490 31.823 0.069 0.000 1.005 77 V HN 0.229 nan 8.190 nan 0.000 0.428 78 V N 4.460 124.358 119.914 -0.027 0.000 2.294 78 V HA 0.629 4.720 4.120 -0.048 0.000 0.272 78 V C 0.509 176.557 176.094 -0.077 0.000 1.027 78 V CA -0.444 61.845 62.300 -0.019 0.000 0.823 78 V CB 1.215 33.029 31.823 -0.015 0.000 1.030 78 V HN 0.964 nan 8.190 nan 0.000 0.457 79 A N 7.693 130.504 122.820 -0.015 0.000 2.327 79 A HA 0.965 5.256 4.320 -0.048 0.000 0.283 79 A C -0.191 177.463 177.584 0.117 0.000 1.127 79 A CA -0.385 51.629 52.037 -0.038 0.000 0.810 79 A CB 0.677 19.836 19.000 0.266 0.000 1.066 79 A HN 0.994 nan 8.150 nan 0.000 0.492 80 M N 0.837 120.324 119.600 -0.189 0.000 2.534 80 M HA 0.691 5.142 4.480 -0.048 0.000 0.280 80 M C -1.960 174.066 176.300 -0.456 0.000 1.217 80 M CA -0.781 54.368 55.300 -0.251 0.000 0.893 80 M CB 1.925 34.353 32.600 -0.288 0.000 1.730 80 M HN 0.211 nan 8.290 nan 0.000 0.483 81 V N 2.143 121.728 119.914 -0.548 0.000 2.487 81 V HA 0.623 4.714 4.120 -0.048 0.000 0.298 81 V C -1.417 174.403 176.094 -0.458 0.000 1.028 81 V CA -0.269 61.773 62.300 -0.430 0.000 0.860 81 V CB 1.793 33.316 31.823 -0.499 0.000 0.991 81 V HN 0.731 nan 8.190 nan 0.000 0.427 82 F N 2.323 122.121 119.950 -0.253 0.000 2.480 82 F HA 0.558 5.102 4.527 0.028 0.000 0.329 82 F C 0.362 176.049 175.800 -0.188 0.000 1.091 82 F CA -0.452 57.431 58.000 -0.194 0.000 0.972 82 F CB 1.864 40.717 39.000 -0.245 0.000 1.150 82 F HN 0.422 nan 8.300 nan 0.000 0.467 83 E N 1.507 121.781 120.200 0.123 0.000 2.199 83 E HA 0.709 5.030 4.350 -0.048 0.000 0.269 83 E C -0.577 176.131 176.600 0.179 0.000 0.899 83 E CA -0.589 55.847 56.400 0.061 0.000 0.772 83 E CB 2.036 31.766 29.700 0.050 0.000 1.155 83 E HN 0.877 nan 8.360 nan 0.000 0.408 84 G N 2.656 111.524 108.800 0.112 0.000 2.325 84 G HA2 0.034 3.965 3.960 -0.048 0.000 0.297 84 G HA3 0.034 3.965 3.960 -0.048 0.000 0.297 84 G C -1.459 173.588 174.900 0.244 0.000 1.448 84 G CA -1.007 44.322 45.100 0.381 0.000 0.838 84 G HN 0.447 nan 8.290 nan 0.000 0.579 85 K N 0.128 120.774 120.400 0.410 0.000 2.416 85 K HA 0.441 4.732 4.320 -0.048 0.000 0.283 85 K C 1.322 178.078 176.600 0.259 0.000 1.037 85 K CA 1.124 57.565 56.287 0.256 0.000 0.995 85 K CB 0.156 32.847 32.500 0.318 0.000 0.938 85 K HN 2.079 nan 8.250 nan 0.000 0.475 86 G N 2.899 111.765 108.800 0.110 0.000 2.283 86 G HA2 -0.280 3.651 3.960 -0.048 0.000 0.280 86 G HA3 -0.280 3.651 3.960 -0.048 0.000 0.280 86 G C 0.590 175.498 174.900 0.013 0.000 1.029 86 G CA 0.423 45.568 45.100 0.075 0.000 0.840 86 G HN 0.585 nan 8.290 nan 0.000 0.505 87 V N -0.532 119.278 119.914 -0.173 0.000 2.490 87 V HA -0.182 3.909 4.120 -0.048 0.000 0.250 87 V C 2.734 178.655 176.094 -0.288 0.000 1.061 87 V CA 2.735 64.700 62.300 -0.558 0.000 1.064 87 V CB -0.114 31.138 31.823 -0.951 0.000 0.670 87 V HN 0.443 nan 8.190 nan 0.000 0.461 88 V N 0.600 120.422 119.914 -0.153 0.000 2.295 88 V HA -0.207 3.884 4.120 -0.048 0.000 0.246 88 V C 2.785 178.851 176.094 -0.046 0.000 1.049 88 V CA 2.228 64.473 62.300 -0.091 0.000 1.024 88 V CB -1.272 30.521 31.823 -0.049 0.000 0.648 88 V HN 0.643 nan 8.190 nan 0.000 0.447 89 A N -1.229 121.582 122.820 -0.015 0.000 1.930 89 A HA -0.138 4.153 4.320 -0.048 0.000 0.215 89 A C 2.494 180.102 177.584 0.041 0.000 1.176 89 A CA 1.750 53.796 52.037 0.016 0.000 0.632 89 A CB -0.562 18.454 19.000 0.026 0.000 0.819 89 A HN 0.429 nan 8.150 nan 0.000 0.445 90 S N -0.445 115.296 115.700 0.068 0.000 2.383 90 S HA 0.008 4.449 4.470 -0.048 0.000 0.227 90 S C 2.200 176.898 174.600 0.162 0.000 1.026 90 S CA 1.316 59.603 58.200 0.146 0.000 0.981 90 S CB -0.381 63.007 63.200 0.312 0.000 0.818 90 S HN 0.739 nan 8.310 nan 0.000 0.472 91 A N 1.851 124.739 122.820 0.112 0.000 1.877 91 A HA -0.095 4.196 4.320 -0.048 0.000 0.216 91 A C 2.199 179.863 177.584 0.132 0.000 1.186 91 A CA 1.352 53.496 52.037 0.178 0.000 0.620 91 A CB -0.547 18.419 19.000 -0.056 0.000 0.822 91 A HN 0.552 nan 8.150 nan 0.000 0.443 92 R N -1.277 119.252 120.500 0.048 0.000 2.115 92 R HA -0.057 4.254 4.340 -0.048 0.000 0.230 92 R C 2.041 178.366 176.300 0.041 0.000 1.111 92 R CA 1.199 57.318 56.100 0.032 0.000 0.976 92 R CB -0.519 29.786 30.300 0.009 0.000 0.870 92 R HN 0.467 nan 8.270 nan 0.000 0.445 93 L N 0.835 122.085 121.223 0.045 0.000 2.083 93 L HA -0.110 4.201 4.340 -0.048 0.000 0.209 93 L C 2.043 178.926 176.870 0.021 0.000 1.083 93 L CA 1.721 56.580 54.840 0.031 0.000 0.752 93 L CB -0.194 41.886 42.059 0.035 0.000 0.899 93 L HN 0.130 nan 8.230 nan 0.000 0.433 94 M N -1.655 117.966 119.600 0.035 0.000 2.288 94 M HA -0.121 4.330 4.480 -0.048 0.000 0.266 94 M C 2.137 178.443 176.300 0.010 0.000 1.072 94 M CA 1.403 56.696 55.300 -0.012 0.000 1.132 94 M CB -0.214 32.340 32.600 -0.077 0.000 1.386 94 M HN 0.208 nan 8.290 nan 0.000 0.432 95 I N -0.145 120.464 120.570 0.065 0.000 2.202 95 I HA -0.088 4.053 4.170 -0.048 0.000 0.242 95 I C 1.431 177.573 176.117 0.040 0.000 1.091 95 I CA 1.157 62.501 61.300 0.073 0.000 1.368 95 I CB -0.469 37.575 38.000 0.074 0.000 1.058 95 I HN 0.502 nan 8.210 nan 0.000 0.410 96 G N 0.063 108.878 108.800 0.026 0.000 2.341 96 G HA2 -0.061 3.870 3.960 -0.048 0.000 0.196 96 G HA3 -0.061 3.870 3.960 -0.048 0.000 0.196 96 G C -0.635 174.276 174.900 0.019 0.000 1.231 96 G CA -0.303 44.805 45.100 0.013 0.000 1.155 96 G HN 0.424 nan 8.290 nan 0.000 0.529 97 V N -2.737 117.187 119.914 0.016 0.000 3.103 97 V HA 0.835 4.927 4.120 -0.048 0.000 0.318 97 V C 1.641 177.748 176.094 0.023 0.000 1.114 97 V CA 0.909 63.220 62.300 0.019 0.000 1.020 97 V CB 0.919 32.749 31.823 0.012 0.000 1.085 97 V HN 1.488 nan 8.190 nan 0.000 0.446 98 T N 0.839 115.408 114.554 0.024 0.000 2.649 98 T HA -0.239 4.082 4.350 -0.048 0.000 0.268 98 T C 0.947 175.651 174.700 0.006 0.000 1.036 98 T CA 2.432 64.545 62.100 0.021 0.000 1.157 98 T CB -0.600 68.275 68.868 0.012 0.000 0.861 98 T HN 0.868 nan 8.240 nan 0.000 0.445 99 N N 1.938 120.639 118.700 0.000 0.000 2.439 99 N HA 0.089 4.800 4.740 -0.048 0.000 0.249 99 N C -1.935 173.576 175.510 0.001 0.000 1.003 99 N CA -2.052 50.995 53.050 -0.005 0.000 0.942 99 N CB 1.759 40.240 38.487 -0.010 0.000 1.115 99 N HN 0.031 nan 8.380 nan 0.000 0.505 100 P HA -0.153 nan 4.420 nan 0.000 0.219 100 P C 1.305 178.604 177.300 -0.002 0.000 1.146 100 P CA 0.958 64.064 63.100 0.009 0.000 0.808 100 P CB 0.358 32.073 31.700 0.024 0.000 0.779 101 L N -1.014 120.207 121.223 -0.004 0.000 2.376 101 L HA -0.017 4.294 4.340 -0.048 0.000 0.219 101 L C 2.333 179.196 176.870 -0.011 0.000 1.133 101 L CA 1.067 55.902 54.840 -0.009 0.000 0.816 101 L CB -0.626 41.428 42.059 -0.008 0.000 0.933 101 L HN -0.038 nan 8.230 nan 0.000 0.449 102 A N -1.688 121.127 122.820 -0.009 0.000 2.348 102 A HA 0.179 4.470 4.320 -0.048 0.000 0.224 102 A C 1.017 178.594 177.584 -0.012 0.000 1.227 102 A CA -0.101 51.931 52.037 -0.010 0.000 0.885 102 A CB 0.125 19.122 19.000 -0.006 0.000 0.933 102 A HN 0.183 nan 8.150 nan 0.000 0.506 103 S N 1.031 116.723 115.700 -0.013 0.000 2.545 103 S HA 0.534 4.975 4.470 -0.048 0.000 0.275 103 S C 0.584 175.165 174.600 -0.031 0.000 1.299 103 S CA -0.100 58.089 58.200 -0.018 0.000 1.048 103 S CB 1.030 64.222 63.200 -0.014 0.000 0.938 103 S HN 0.658 nan 8.310 nan 0.000 0.496 104 A N 5.041 127.842 122.820 -0.033 0.000 2.445 104 A HA 0.472 4.763 4.320 -0.048 0.000 0.242 104 A C -2.427 175.120 177.584 -0.063 0.000 1.075 104 A CA -1.263 50.749 52.037 -0.042 0.000 0.777 104 A CB -0.495 18.484 19.000 -0.036 0.000 1.013 104 A HN 0.485 nan 8.150 nan 0.000 0.493 105 P HA 0.321 nan 4.420 nan 0.000 0.266 105 P C 1.031 178.271 177.300 -0.099 0.000 1.195 105 P CA 1.645 64.687 63.100 -0.096 0.000 0.768 105 P CB 0.793 32.444 31.700 -0.081 0.000 0.838 106 G N 1.058 109.778 108.800 -0.133 0.000 2.259 106 G HA2 -0.199 3.732 3.960 -0.048 0.000 0.217 106 G HA3 -0.199 3.732 3.960 -0.048 0.000 0.217 106 G C 0.310 175.134 174.900 -0.126 0.000 1.001 106 G CA 0.210 45.237 45.100 -0.122 0.000 0.627 106 G HN 0.788 nan 8.290 nan 0.000 0.501 107 S N 0.143 115.773 115.700 -0.116 0.000 2.672 107 S HA 0.751 5.192 4.470 -0.048 0.000 0.276 107 S C 1.524 176.063 174.600 -0.103 0.000 1.207 107 S CA -0.183 57.965 58.200 -0.088 0.000 1.002 107 S CB 1.871 65.040 63.200 -0.051 0.000 0.998 107 S HN 0.298 nan 8.310 nan 0.000 0.542 108 I N 1.000 121.558 120.570 -0.019 0.000 2.076 108 I HA -0.200 3.941 4.170 -0.048 0.000 0.237 108 I C 2.955 179.138 176.117 0.110 0.000 1.059 108 I CA 1.510 62.873 61.300 0.105 0.000 1.317 108 I CB -0.335 37.770 38.000 0.175 0.000 1.037 108 I HN 0.692 nan 8.210 nan 0.000 0.398 109 R N 0.500 121.049 120.500 0.081 0.000 2.120 109 R HA -0.099 4.212 4.340 -0.048 0.000 0.234 109 R C 2.366 178.668 176.300 0.003 0.000 1.123 109 R CA 1.274 57.416 56.100 0.071 0.000 0.975 109 R CB -0.667 29.667 30.300 0.057 0.000 0.866 109 R HN 0.501 nan 8.270 nan 0.000 0.446 110 G N 0.955 109.725 108.800 -0.050 0.000 2.422 110 G HA2 -0.237 3.694 3.960 -0.048 0.000 0.218 110 G HA3 -0.237 3.694 3.960 -0.048 0.000 0.218 110 G C 0.794 175.598 174.900 -0.159 0.000 1.146 110 G CA 0.883 45.931 45.100 -0.086 0.000 0.769 110 G HN 0.207 nan 8.290 nan 0.000 0.547 111 D N -0.374 119.836 120.400 -0.316 0.000 2.213 111 D HA 0.077 4.688 4.640 -0.048 0.000 0.205 111 D C 1.566 177.518 176.300 -0.581 0.000 0.961 111 D CA 0.558 54.207 54.000 -0.586 0.000 0.853 111 D CB 0.002 40.151 40.800 -1.085 0.000 0.967 111 D HN 0.425 nan 8.370 nan 0.000 0.496 112 F N -0.313 119.637 119.950 0.000 0.000 2.778 112 F HA 0.354 4.852 4.527 -0.048 0.000 0.314 112 F C 1.466 177.272 175.800 0.010 0.000 1.073 112 F CA -0.441 57.563 58.000 0.007 0.000 1.218 112 F CB 0.028 39.036 39.000 0.013 0.000 1.037 112 F HN -0.228 nan 8.300 nan 0.000 0.594 113 G N 0.270 109.167 108.800 0.160 0.000 2.412 113 G HA2 0.472 4.403 3.960 -0.048 0.000 0.318 113 G HA3 0.472 4.403 3.960 -0.048 0.000 0.318 113 G C 0.206 175.136 174.900 0.050 0.000 1.146 113 G CA 0.150 45.311 45.100 0.102 0.000 0.882 113 G HN 0.107 nan 8.290 nan 0.000 0.501 114 V N -1.423 118.513 119.914 0.035 0.000 3.426 114 V HA 0.338 4.429 4.120 -0.048 0.000 0.271 114 V C -0.437 175.657 176.094 -0.000 0.000 1.530 114 V CA 0.448 62.757 62.300 0.015 0.000 1.021 114 V CB 0.707 32.540 31.823 0.015 0.000 0.824 114 V HN 0.492 nan 8.190 nan 0.000 0.432 115 D N -0.605 119.791 120.400 -0.007 0.000 2.457 115 D HA 0.412 5.023 4.640 -0.048 0.000 0.240 115 D C 0.519 176.796 176.300 -0.038 0.000 1.041 115 D CA 0.263 54.245 54.000 -0.030 0.000 0.861 115 D CB 2.649 43.420 40.800 -0.048 0.000 1.394 115 D HN -0.104 nan 8.370 nan 0.000 0.473 116 V N 2.866 122.749 119.914 -0.052 0.000 2.871 116 V HA 0.100 4.191 4.120 -0.048 0.000 0.256 116 V C 1.660 177.697 176.094 -0.095 0.000 1.082 116 V CA 2.226 64.489 62.300 -0.061 0.000 1.105 116 V CB -0.096 31.684 31.823 -0.072 0.000 0.713 116 V HN 0.675 nan 8.190 nan 0.000 0.473 117 G N -0.243 108.478 108.800 -0.132 0.000 2.551 117 G HA2 -0.025 3.906 3.960 -0.048 0.000 0.216 117 G HA3 -0.025 3.906 3.960 -0.048 0.000 0.216 117 G C 1.063 175.788 174.900 -0.292 0.000 1.137 117 G CA -0.172 44.802 45.100 -0.209 0.000 0.798 117 G HN 0.387 nan 8.290 nan 0.000 0.536 118 R N 1.437 121.821 120.500 -0.193 0.000 3.194 118 R HA 0.133 4.445 4.340 -0.048 0.000 0.306 118 R C -0.046 176.250 176.300 -0.007 0.000 1.347 118 R CA -0.376 55.638 56.100 -0.143 0.000 1.540 118 R CB 0.122 30.358 30.300 -0.107 0.000 1.352 118 R HN 0.419 nan 8.270 nan 0.000 0.621 119 N N 1.173 119.892 118.700 0.031 0.000 2.378 119 N HA 0.025 4.736 4.740 -0.048 0.000 0.243 119 N C 0.904 176.484 175.510 0.118 0.000 1.137 119 N CA -0.277 52.815 53.050 0.071 0.000 0.862 119 N CB -0.243 38.279 38.487 0.057 0.000 1.116 119 N HN 0.427 nan 8.380 nan 0.000 0.499 120 I N -1.682 118.972 120.570 0.139 0.000 4.318 120 I HA -0.396 3.745 4.170 -0.048 0.000 0.080 120 I C 0.428 176.626 176.117 0.135 0.000 0.575 120 I CA 1.836 63.219 61.300 0.138 0.000 1.064 120 I CB -0.811 37.266 38.000 0.127 0.000 0.950 120 I HN 0.405 nan 8.210 nan 0.000 0.178 121 I N -1.150 119.502 120.570 0.136 0.000 2.969 121 I HA 0.486 4.627 4.170 -0.048 0.000 0.307 121 I C -0.651 175.553 176.117 0.144 0.000 1.149 121 I CA -0.753 60.616 61.300 0.116 0.000 1.008 121 I CB 2.091 40.146 38.000 0.092 0.000 1.232 121 I HN 0.215 nan 8.210 nan 0.000 0.435 122 H N 4.246 123.332 119.070 0.026 0.000 2.524 122 H HA 0.805 5.330 4.556 -0.051 0.000 0.353 122 H C -0.881 174.439 175.328 -0.014 0.000 1.136 122 H CA -0.295 55.788 56.048 0.057 0.000 1.193 122 H CB 1.983 31.808 29.762 0.105 0.000 1.558 122 H HN 0.696 nan 8.280 nan 0.000 0.515 123 G N 2.192 110.522 108.800 -0.783 0.000 2.620 123 G HA2 0.399 4.330 3.960 -0.048 0.000 0.301 123 G HA3 0.399 4.330 3.960 -0.048 0.000 0.301 123 G C -1.094 173.466 174.900 -0.566 0.000 1.347 123 G CA -0.862 43.917 45.100 -0.535 0.000 0.971 123 G HN 0.689 nan 8.290 nan 0.000 0.488 124 S N 0.027 115.585 115.700 -0.236 0.000 2.568 124 S HA 0.156 4.597 4.470 -0.048 0.000 0.282 124 S C 0.949 175.525 174.600 -0.041 0.000 1.338 124 S CA 0.258 58.435 58.200 -0.038 0.000 1.045 124 S CB 1.212 64.452 63.200 0.066 0.000 0.873 124 S HN 0.793 nan 8.310 nan 0.000 0.516 125 D N -0.430 119.981 120.400 0.019 0.000 2.350 125 D HA 0.108 4.719 4.640 -0.048 0.000 0.213 125 D C 0.382 176.700 176.300 0.029 0.000 1.031 125 D CA -0.008 54.009 54.000 0.028 0.000 0.861 125 D CB 0.015 40.854 40.800 0.064 0.000 0.926 125 D HN 0.402 nan 8.370 nan 0.000 0.520 126 S N -2.050 113.668 115.700 0.030 0.000 2.595 126 S HA 0.253 4.694 4.470 -0.048 0.000 0.270 126 S C 0.535 175.149 174.600 0.023 0.000 1.145 126 S CA -0.451 57.764 58.200 0.025 0.000 0.825 126 S CB 1.094 64.314 63.200 0.033 0.000 1.107 126 S HN -0.178 nan 8.310 nan 0.000 0.461 127 V N 1.277 121.201 119.914 0.016 0.000 2.407 127 V HA -0.150 3.941 4.120 -0.048 0.000 0.248 127 V C 2.474 178.581 176.094 0.022 0.000 1.055 127 V CA 2.473 64.781 62.300 0.013 0.000 1.049 127 V CB -1.344 30.483 31.823 0.007 0.000 0.662 127 V HN 0.922 nan 8.190 nan 0.000 0.455 128 E N 0.508 120.723 120.200 0.025 0.000 2.077 128 E HA -0.150 4.171 4.350 -0.048 0.000 0.193 128 E C 2.418 179.040 176.600 0.037 0.000 0.989 128 E CA 1.670 58.087 56.400 0.028 0.000 0.800 128 E CB -0.296 29.421 29.700 0.028 0.000 0.746 128 E HN 0.537 nan 8.360 nan 0.000 0.452 129 S N 0.435 116.164 115.700 0.047 0.000 2.387 129 S HA -0.087 4.354 4.470 -0.048 0.000 0.226 129 S C 2.050 176.696 174.600 0.076 0.000 1.026 129 S CA 0.723 58.961 58.200 0.063 0.000 0.972 129 S CB -0.211 63.036 63.200 0.079 0.000 0.814 129 S HN 0.388 nan 8.310 nan 0.000 0.477 130 A N 3.201 126.064 122.820 0.071 0.000 1.851 130 A HA -0.190 4.101 4.320 -0.048 0.000 0.216 130 A C 1.896 179.521 177.584 0.069 0.000 1.195 130 A CA 1.831 53.920 52.037 0.087 0.000 0.622 130 A CB -0.902 18.127 19.000 0.049 0.000 0.831 130 A HN 0.456 nan 8.150 nan 0.000 0.444 131 N N -0.547 118.179 118.700 0.043 0.000 2.205 131 N HA -0.171 4.541 4.740 -0.048 0.000 0.186 131 N C 1.756 177.287 175.510 0.034 0.000 1.015 131 N CA 1.488 54.557 53.050 0.033 0.000 0.862 131 N CB -0.484 38.017 38.487 0.023 0.000 0.986 131 N HN 0.668 nan 8.380 nan 0.000 0.429 132 R N 1.171 121.693 120.500 0.037 0.000 2.057 132 R HA 0.002 4.313 4.340 -0.048 0.000 0.229 132 R C 1.608 177.928 176.300 0.033 0.000 1.136 132 R CA 1.166 57.285 56.100 0.032 0.000 0.952 132 R CB 0.017 30.337 30.300 0.033 0.000 0.848 132 R HN 0.237 nan 8.270 nan 0.000 0.430 133 E N 0.388 120.608 120.200 0.034 0.000 2.106 133 E HA -0.158 4.163 4.350 -0.048 0.000 0.192 133 E C 2.057 178.585 176.600 -0.120 0.000 0.984 133 E CA 1.309 57.701 56.400 -0.013 0.000 0.806 133 E CB -0.059 29.632 29.700 -0.015 0.000 0.750 133 E HN 0.394 nan 8.360 nan 0.000 0.458 134 I N 1.072 121.621 120.570 -0.035 0.000 2.208 134 I HA -0.284 3.857 4.170 -0.048 0.000 0.245 134 I C 2.424 178.625 176.117 0.140 0.000 1.097 134 I CA 1.076 62.413 61.300 0.061 0.000 1.363 134 I CB -0.247 37.792 38.000 0.066 0.000 1.051 134 I HN 0.099 nan 8.210 nan 0.000 0.413 135 A N 0.033 122.901 122.820 0.080 0.000 2.119 135 A HA -0.075 4.216 4.320 -0.048 0.000 0.217 135 A C 2.298 179.908 177.584 0.044 0.000 1.153 135 A CA 0.912 52.991 52.037 0.070 0.000 0.692 135 A CB -0.451 18.572 19.000 0.038 0.000 0.799 135 A HN 0.424 nan 8.150 nan 0.000 0.458 136 L N -2.501 118.743 121.223 0.035 0.000 2.127 136 L HA -0.068 4.243 4.340 -0.048 0.000 0.203 136 L C 2.181 178.970 176.870 -0.135 0.000 1.080 136 L CA 1.020 55.831 54.840 -0.050 0.000 0.768 136 L CB -0.107 41.939 42.059 -0.021 0.000 0.924 136 L HN 0.645 nan 8.230 nan 0.000 0.444 137 W N -1.402 119.767 121.300 -0.219 0.000 2.704 137 W HA 0.121 4.751 4.660 -0.050 0.000 0.266 137 W C 0.222 176.502 176.519 -0.398 0.000 1.266 137 W CA -0.394 56.775 57.345 -0.293 0.000 1.377 137 W CB 0.125 29.368 29.460 -0.361 0.000 1.082 137 W HN -0.161 nan 8.180 nan 0.000 0.608 138 F N 1.216 121.233 119.950 0.111 0.000 2.508 138 F HA 0.414 4.909 4.527 -0.054 0.000 0.325 138 F C 0.518 176.335 175.800 0.030 0.000 1.090 138 F CA -1.415 56.633 58.000 0.080 0.000 0.945 138 F CB 1.004 40.060 39.000 0.092 0.000 1.156 138 F HN -0.584 nan 8.300 nan 0.000 0.463 139 K N 2.929 123.418 120.400 0.147 0.000 2.118 139 K HA 0.325 4.616 4.320 -0.048 0.000 0.267 139 K C -1.945 174.727 176.600 0.121 0.000 0.991 139 K CA -1.995 54.343 56.287 0.086 0.000 0.916 139 K CB 1.126 33.645 32.500 0.032 0.000 1.041 139 K HN 0.175 nan 8.250 nan 0.000 0.455 140 P HA -0.156 nan 4.420 nan 0.000 0.217 140 P C 0.345 177.681 177.300 0.060 0.000 1.148 140 P CA 1.334 64.472 63.100 0.064 0.000 0.828 140 P CB 0.364 32.087 31.700 0.039 0.000 0.783 141 E N -0.445 119.788 120.200 0.055 0.000 2.338 141 E HA -0.144 4.177 4.350 -0.048 0.000 0.197 141 E C 1.454 178.093 176.600 0.065 0.000 1.007 141 E CA 0.826 57.254 56.400 0.047 0.000 0.849 141 E CB -0.580 29.140 29.700 0.033 0.000 0.774 141 E HN 0.495 nan 8.360 nan 0.000 0.506 142 E N -0.136 120.129 120.200 0.109 0.000 2.474 142 E HA 0.099 4.420 4.350 -0.048 0.000 0.194 142 E C -0.070 176.621 176.600 0.152 0.000 1.041 142 E CA 0.022 56.519 56.400 0.163 0.000 0.874 142 E CB 0.333 30.195 29.700 0.270 0.000 0.914 142 E HN 0.199 nan 8.360 nan 0.000 0.498 143 L N 1.766 123.041 121.223 0.087 0.000 2.325 143 L HA 0.364 4.675 4.340 -0.048 0.000 0.278 143 L C -0.013 176.852 176.870 -0.007 0.000 1.023 143 L CA -0.833 54.007 54.840 -0.001 0.000 0.811 143 L CB 1.438 43.484 42.059 -0.022 0.000 1.249 143 L HN -0.056 nan 8.230 nan 0.000 0.431 144 L N 1.752 122.956 121.223 -0.032 0.000 2.426 144 L HA 0.189 4.500 4.340 -0.048 0.000 0.271 144 L C 1.012 177.874 176.870 -0.013 0.000 1.169 144 L CA 0.007 54.837 54.840 -0.017 0.000 0.836 144 L CB 1.060 43.105 42.059 -0.023 0.000 1.112 144 L HN 0.744 nan 8.230 nan 0.000 0.465 145 T N 0.275 114.827 114.554 -0.003 0.000 2.980 145 T HA -0.018 4.303 4.350 -0.048 0.000 0.239 145 T C 0.390 175.090 174.700 0.000 0.000 1.011 145 T CA 0.502 62.602 62.100 -0.001 0.000 1.171 145 T CB 0.099 68.969 68.868 0.003 0.000 0.873 145 T HN 0.457 nan 8.240 nan 0.000 0.431 146 E N 1.580 121.782 120.200 0.004 0.000 2.003 146 E HA 0.247 4.568 4.350 -0.048 0.000 0.279 146 E C 0.508 177.114 176.600 0.011 0.000 1.132 146 E CA -0.178 56.227 56.400 0.008 0.000 0.888 146 E CB 1.192 30.897 29.700 0.009 0.000 1.056 146 E HN 0.071 nan 8.360 nan 0.000 0.399 147 V N 3.421 123.343 119.914 0.014 0.000 2.398 147 V HA 0.012 4.103 4.120 -0.048 0.000 0.236 147 V C -0.120 175.999 176.094 0.041 0.000 1.054 147 V CA 0.568 62.883 62.300 0.025 0.000 1.060 147 V CB 0.048 31.887 31.823 0.026 0.000 0.707 147 V HN 0.666 nan 8.190 nan 0.000 0.480 148 K N 1.490 121.916 120.400 0.043 0.000 5.530 148 K HA -0.115 4.176 4.320 -0.048 0.000 0.493 148 K C -2.217 174.433 176.600 0.084 0.000 1.192 148 K CA 0.750 57.071 56.287 0.056 0.000 1.270 148 K CB -1.488 31.038 32.500 0.042 0.000 1.888 148 K HN 0.682 nan 8.250 nan 0.000 0.326 149 P HA 0.146 nan 4.420 nan 0.000 0.281 149 P C -0.126 177.250 177.300 0.127 0.000 1.281 149 P CA -0.697 62.499 63.100 0.160 0.000 0.811 149 P CB 0.557 32.430 31.700 0.288 0.000 1.154 150 N N 1.579 120.331 118.700 0.086 0.000 2.357 150 N HA -0.034 4.677 4.740 -0.048 0.000 0.257 150 N C -1.235 174.304 175.510 0.047 0.000 1.250 150 N CA -1.071 52.003 53.050 0.040 0.000 0.862 150 N CB 0.169 38.654 38.487 -0.003 0.000 1.066 150 N HN 0.235 nan 8.380 nan 0.000 0.468 151 P HA -0.048 nan 4.420 nan 0.000 0.226 151 P C 0.087 177.396 177.300 0.015 0.000 1.153 151 P CA 0.823 63.953 63.100 0.051 0.000 0.777 151 P CB 0.373 32.097 31.700 0.040 0.000 0.794 152 N N -0.328 118.360 118.700 -0.021 0.000 2.461 152 N HA 0.064 4.775 4.740 -0.048 0.000 0.188 152 N C 1.674 177.118 175.510 -0.109 0.000 1.134 152 N CA 0.434 53.455 53.050 -0.049 0.000 0.878 152 N CB -0.001 38.457 38.487 -0.048 0.000 0.972 152 N HN 0.307 nan 8.380 nan 0.000 0.456 153 L N -0.806 120.315 121.223 -0.169 0.000 2.221 153 L HA 0.115 4.426 4.340 -0.048 0.000 0.202 153 L C -0.107 176.430 176.870 -0.555 0.000 1.074 153 L CA 0.644 55.239 54.840 -0.408 0.000 0.795 153 L CB 0.056 41.774 42.059 -0.568 0.000 0.960 153 L HN -0.011 nan 8.230 nan 0.000 0.458 154 Y N -0.213 120.088 120.300 0.001 0.000 2.468 154 Y HA 0.356 4.873 4.550 -0.054 0.000 0.342 154 Y C 0.306 176.210 175.900 0.007 0.000 1.021 154 Y CA -1.290 56.816 58.100 0.009 0.000 1.079 154 Y CB 1.210 39.682 38.460 0.021 0.000 1.226 154 Y HN -0.080 nan 8.280 nan 0.000 0.460 155 E N 0.000 120.310 120.200 0.183 0.000 2.725 155 E HA 0.000 4.321 4.350 -0.048 0.000 0.291 155 E CA 0.000 56.460 56.400 0.100 0.000 0.976 155 E CB 0.000 29.746 29.700 0.076 0.000 0.812 155 E HN 0.000 nan 8.360 nan 0.000 0.440