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 3bfk_1_C DATA FIRST_RESID 7 DATA SEQUENCE YYDYLFKIVL IGDSGVGKSN LLSRFTRDEF NLESKXXXGV EFATKSIQLK DATA SEQUENCE NNKIIKAQIW DTAGXXXXXA ITSAYYRGAV GALLVYDITK KNSFENIEKW DATA SEQUENCE LKELRDNADS NIVILLVGNK SDLKHLRVIN DNDATQYAKK EKLAFIETSA DATA SEQUENCE LEATNVELAF HQLLNEIYNV RQKKQATKN 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 Y HA 0.000 nan 4.550 nan 0.000 0.201 7 Y C 0.000 175.921 175.900 0.034 0.000 1.272 7 Y CA 0.000 58.072 58.100 -0.047 0.000 1.940 7 Y CB 0.000 38.416 38.460 -0.073 0.000 1.050 8 Y N 1.833 121.612 120.300 -0.868 0.000 2.609 8 Y HA 0.516 5.067 4.550 0.001 0.000 0.336 8 Y C -0.729 174.677 175.900 -0.823 0.000 1.129 8 Y CA -1.043 56.678 58.100 -0.631 0.000 1.040 8 Y CB 1.103 39.363 38.460 -0.334 0.000 1.310 8 Y HN 0.529 nan 8.280 nan 0.000 0.460 9 D N 0.400 120.564 120.400 -0.393 0.000 2.262 9 D HA 0.050 4.691 4.640 0.002 0.000 0.212 9 D C -0.705 175.136 176.300 -0.766 0.000 0.964 9 D CA 1.528 55.127 54.000 -0.668 0.000 0.875 9 D CB 0.375 40.739 40.800 -0.727 0.000 0.996 9 D HN 0.496 nan 8.370 nan 0.000 0.497 10 Y N -0.093 120.230 120.300 0.037 0.000 2.492 10 Y HA 0.454 5.005 4.550 0.002 0.000 0.346 10 Y C -0.548 175.194 175.900 -0.265 0.000 0.997 10 Y CA -0.975 57.080 58.100 -0.075 0.000 1.025 10 Y CB 2.002 40.290 38.460 -0.288 0.000 1.263 10 Y HN -0.270 nan 8.280 nan 0.000 0.454 11 L N 3.780 125.006 121.223 0.004 0.000 2.287 11 L HA 0.635 4.976 4.340 0.002 0.000 0.287 11 L C -1.824 175.132 176.870 0.142 0.000 1.022 11 L CA -0.412 54.329 54.840 -0.165 0.000 0.814 11 L CB 0.310 42.295 42.059 -0.123 0.000 1.217 11 L HN 0.471 nan 8.230 nan 0.000 0.420 12 F N 4.637 124.602 119.950 0.024 0.000 2.375 12 F HA 0.402 4.930 4.527 0.001 0.000 0.361 12 F C 0.235 176.076 175.800 0.068 0.000 1.117 12 F CA -1.128 56.906 58.000 0.056 0.000 1.037 12 F CB 1.258 40.296 39.000 0.063 0.000 1.192 12 F HN 0.401 nan 8.300 nan 0.000 0.452 13 K N 4.947 125.503 120.400 0.259 0.000 2.297 13 K HA 0.569 4.889 4.320 0.002 0.000 0.286 13 K C -0.955 175.747 176.600 0.170 0.000 1.053 13 K CA -0.090 56.327 56.287 0.217 0.000 0.940 13 K CB 0.512 33.088 32.500 0.127 0.000 1.019 13 K HN 0.653 nan 8.250 nan 0.000 0.475 14 I N 5.365 126.072 120.570 0.228 0.000 2.465 14 I HA 0.221 4.392 4.170 0.002 0.000 0.291 14 I C -0.479 175.757 176.117 0.198 0.000 1.014 14 I CA -1.282 60.127 61.300 0.183 0.000 1.093 14 I CB 1.986 40.124 38.000 0.230 0.000 1.267 14 I HN 0.385 nan 8.210 nan 0.000 0.431 15 V N 4.557 124.516 119.914 0.076 0.000 2.581 15 V HA 0.602 4.723 4.120 0.002 0.000 0.303 15 V C -0.828 175.333 176.094 0.111 0.000 1.041 15 V CA -0.773 61.546 62.300 0.032 0.000 0.907 15 V CB 1.771 33.410 31.823 -0.306 0.000 0.994 15 V HN 0.402 nan 8.190 nan 0.000 0.442 16 L N 5.736 127.061 121.223 0.169 0.000 2.282 16 L HA 0.659 5.000 4.340 0.002 0.000 0.288 16 L C -0.136 176.756 176.870 0.036 0.000 1.033 16 L CA -0.410 54.492 54.840 0.105 0.000 0.807 16 L CB 0.913 43.046 42.059 0.124 0.000 1.209 16 L HN 0.647 nan 8.230 nan 0.000 0.423 17 I N 2.143 122.679 120.570 -0.056 0.000 2.545 17 I HA 0.901 5.071 4.170 0.002 0.000 0.292 17 I C 0.366 176.199 176.117 -0.473 0.000 1.040 17 I CA -0.504 60.643 61.300 -0.256 0.000 1.068 17 I CB 2.159 40.117 38.000 -0.069 0.000 1.251 17 I HN 0.647 nan 8.210 nan 0.000 0.424 18 G N 3.236 111.431 108.800 -1.008 0.000 2.350 18 G HA2 0.097 4.058 3.960 0.002 0.000 0.304 18 G HA3 0.097 4.058 3.960 0.002 0.000 0.304 18 G C -1.887 172.678 174.900 -0.558 0.000 1.421 18 G CA -1.003 43.545 45.100 -0.921 0.000 0.934 18 G HN 0.444 nan 8.290 nan 0.000 0.632 19 D N 0.567 120.974 120.400 0.012 0.000 2.419 19 D HA 0.393 5.034 4.640 0.002 0.000 0.236 19 D C 1.455 177.800 176.300 0.075 0.000 1.165 19 D CA 0.936 55.069 54.000 0.221 0.000 0.882 19 D CB 1.017 41.987 40.800 0.283 0.000 1.201 19 D HN 0.756 nan 8.370 nan 0.000 0.443 20 S N 0.237 115.993 115.700 0.093 0.000 2.560 20 S HA 0.387 4.858 4.470 0.002 0.000 0.284 20 S C 1.285 175.916 174.600 0.053 0.000 1.327 20 S CA 0.037 58.267 58.200 0.049 0.000 1.055 20 S CB 1.045 64.277 63.200 0.053 0.000 0.868 20 S HN 0.866 nan 8.310 nan 0.000 0.506 21 G N 1.177 109.997 108.800 0.033 0.000 2.175 21 G HA2 -0.317 3.644 3.960 0.002 0.000 0.244 21 G HA3 -0.317 3.644 3.960 0.002 0.000 0.244 21 G C 0.635 175.563 174.900 0.046 0.000 0.982 21 G CA 0.503 45.625 45.100 0.037 0.000 0.641 21 G HN 1.958 nan 8.290 nan 0.000 0.527 22 V N -2.137 117.806 119.914 0.048 0.000 3.041 22 V HA 0.523 4.644 4.120 0.002 0.000 0.260 22 V C 1.936 178.056 176.094 0.043 0.000 1.105 22 V CA 1.903 64.236 62.300 0.054 0.000 1.125 22 V CB -0.127 31.735 31.823 0.065 0.000 0.730 22 V HN 2.250 nan 8.190 nan 0.000 0.479 23 G N -0.064 108.758 108.800 0.037 0.000 2.164 23 G HA2 -0.181 3.780 3.960 0.002 0.000 0.154 23 G HA3 -0.181 3.780 3.960 0.002 0.000 0.154 23 G C 0.573 175.504 174.900 0.050 0.000 1.014 23 G CA 0.209 45.340 45.100 0.052 0.000 0.683 23 G HN 0.458 nan 8.290 nan 0.000 0.500 24 K N 1.074 121.491 120.400 0.030 0.000 2.032 24 K HA -0.098 4.223 4.320 0.002 0.000 0.209 24 K C 2.875 179.510 176.600 0.059 0.000 1.048 24 K CA 1.979 58.292 56.287 0.044 0.000 0.927 24 K CB -0.286 32.222 32.500 0.013 0.000 0.712 24 K HN 0.587 nan 8.250 nan 0.000 0.441 25 S N 1.178 116.891 115.700 0.021 0.000 2.399 25 S HA -0.101 4.370 4.470 0.002 0.000 0.231 25 S C 1.703 176.303 174.600 -0.001 0.000 1.022 25 S CA 1.063 59.265 58.200 0.004 0.000 0.983 25 S CB -0.253 62.928 63.200 -0.031 0.000 0.803 25 S HN 0.224 nan 8.310 nan 0.000 0.480 26 N N 1.323 120.021 118.700 -0.003 0.000 2.376 26 N HA 0.192 4.933 4.740 0.002 0.000 0.177 26 N C 1.673 177.278 175.510 0.159 0.000 1.024 26 N CA 0.744 53.808 53.050 0.024 0.000 0.893 26 N CB -0.278 38.172 38.487 -0.061 0.000 0.980 26 N HN 0.412 nan 8.380 nan 0.000 0.439 27 L N 0.547 121.875 121.223 0.175 0.000 2.083 27 L HA -0.145 4.196 4.340 0.002 0.000 0.209 27 L C 2.275 179.312 176.870 0.278 0.000 1.083 27 L CA 0.597 55.594 54.840 0.262 0.000 0.752 27 L CB -0.276 41.939 42.059 0.261 0.000 0.899 27 L HN 0.125 nan 8.230 nan 0.000 0.433 28 L N -0.185 121.148 121.223 0.183 0.000 2.027 28 L HA -0.178 4.163 4.340 0.002 0.000 0.206 28 L C 2.799 179.690 176.870 0.034 0.000 1.074 28 L CA 2.264 57.163 54.840 0.099 0.000 0.745 28 L CB -0.689 41.407 42.059 0.061 0.000 0.898 28 L HN 0.362 nan 8.230 nan 0.000 0.433 29 S N -1.068 114.650 115.700 0.030 0.000 2.406 29 S HA -0.194 4.276 4.470 0.002 0.000 0.228 29 S C 2.166 176.786 174.600 0.033 0.000 1.020 29 S CA 0.862 59.060 58.200 -0.003 0.000 0.965 29 S CB -0.473 62.714 63.200 -0.022 0.000 0.798 29 S HN 0.450 nan 8.310 nan 0.000 0.488 30 R N 0.852 121.419 120.500 0.112 0.000 2.073 30 R HA 0.142 4.483 4.340 0.002 0.000 0.229 30 R C 1.868 178.239 176.300 0.119 0.000 1.120 30 R CA 1.343 57.526 56.100 0.139 0.000 0.967 30 R CB -1.239 29.188 30.300 0.211 0.000 0.862 30 R HN 0.450 nan 8.270 nan 0.000 0.436 31 F N 0.868 120.786 119.950 -0.054 0.000 2.163 31 F HA -0.077 4.451 4.527 0.002 0.000 0.297 31 F C 2.036 177.728 175.800 -0.180 0.000 1.094 31 F CA 2.108 60.008 58.000 -0.168 0.000 1.290 31 F CB -0.669 37.995 39.000 -0.559 0.000 1.017 31 F HN 0.241 nan 8.300 nan 0.000 0.483 32 T N -2.428 111.954 114.554 -0.287 0.000 3.009 32 T HA 0.076 4.426 4.350 0.002 0.000 0.258 32 T C 1.762 176.311 174.700 -0.251 0.000 1.063 32 T CA 0.704 62.591 62.100 -0.355 0.000 1.139 32 T CB -0.155 68.572 68.868 -0.235 0.000 0.890 32 T HN 0.314 nan 8.240 nan 0.000 0.471 33 R N 0.203 120.608 120.500 -0.159 0.000 2.549 33 R HA 0.207 4.548 4.340 0.002 0.000 0.361 33 R C -0.258 176.000 176.300 -0.069 0.000 0.969 33 R CA 0.253 56.284 56.100 -0.115 0.000 1.158 33 R CB 0.406 30.647 30.300 -0.099 0.000 1.456 33 R HN 0.220 nan 8.270 nan 0.000 0.540 34 D N 2.449 122.817 120.400 -0.052 0.000 2.708 34 D HA -0.178 4.463 4.640 0.002 0.000 0.236 34 D C -0.877 175.438 176.300 0.026 0.000 1.146 34 D CA 1.212 55.209 54.000 -0.006 0.000 0.662 34 D CB -0.532 40.254 40.800 -0.023 0.000 1.059 34 D HN 0.395 nan 8.370 nan 0.000 0.428 35 E N -0.412 119.813 120.200 0.042 0.000 2.277 35 E HA 0.629 4.980 4.350 0.002 0.000 0.266 35 E C -0.534 176.158 176.600 0.153 0.000 0.901 35 E CA -0.929 55.512 56.400 0.068 0.000 0.782 35 E CB 1.885 31.591 29.700 0.012 0.000 1.228 35 E HN 0.145 nan 8.360 nan 0.000 0.424 36 F N 1.464 121.410 119.950 -0.007 0.000 2.591 36 F HA 0.402 4.930 4.527 0.001 0.000 0.309 36 F C -1.423 174.377 175.800 -0.001 0.000 1.098 36 F CA -0.652 57.350 58.000 0.002 0.000 0.937 36 F CB 1.728 40.733 39.000 0.009 0.000 1.250 36 F HN 0.258 nan 8.300 nan 0.000 0.447 37 N N 5.964 124.277 118.700 -0.644 0.000 2.296 37 N HA 0.391 5.132 4.740 0.002 0.000 0.294 37 N C 0.111 175.300 175.510 -0.536 0.000 1.033 37 N CA -0.424 52.395 53.050 -0.385 0.000 0.839 37 N CB 2.564 40.899 38.487 -0.254 0.000 1.395 37 N HN 0.698 nan 8.380 nan 0.000 0.479 38 L N 0.699 121.835 121.223 -0.145 0.000 2.270 38 L HA 0.007 4.348 4.340 0.002 0.000 0.210 38 L C 1.020 177.860 176.870 -0.051 0.000 1.104 38 L CA 0.744 55.575 54.840 -0.015 0.000 0.804 38 L CB -0.050 42.082 42.059 0.121 0.000 0.937 38 L HN 0.569 nan 8.230 nan 0.000 0.450 39 E N -0.620 119.540 120.200 -0.066 0.000 2.374 39 E HA 0.217 4.568 4.350 0.002 0.000 0.260 39 E C -0.194 176.363 176.600 -0.072 0.000 1.101 39 E CA -0.553 55.818 56.400 -0.048 0.000 0.907 39 E CB 0.688 30.366 29.700 -0.036 0.000 1.014 39 E HN -0.125 nan 8.360 nan 0.000 0.427 40 S N 0.758 116.431 115.700 -0.045 0.000 2.600 40 S HA 0.363 4.834 4.470 0.002 0.000 0.265 40 S C 0.571 175.141 174.600 -0.050 0.000 1.325 40 S CA -0.053 58.119 58.200 -0.046 0.000 1.002 40 S CB 0.595 63.783 63.200 -0.021 0.000 0.921 40 S HN 0.679 nan 8.310 nan 0.000 0.554 46 V N 2.388 122.375 119.914 0.122 0.000 2.495 46 V HA 0.608 4.729 4.120 0.002 0.000 0.298 46 V C -0.543 175.710 176.094 0.265 0.000 1.031 46 V CA -0.535 61.896 62.300 0.218 0.000 0.871 46 V CB 1.216 33.219 31.823 0.299 0.000 0.988 46 V HN 0.840 nan 8.190 nan 0.000 0.432 47 E N 4.823 125.171 120.200 0.247 0.000 2.277 47 E HA 0.811 5.162 4.350 0.002 0.000 0.266 47 E C -1.181 175.466 176.600 0.079 0.000 0.901 47 E CA -0.748 55.731 56.400 0.132 0.000 0.782 47 E CB 2.719 32.422 29.700 0.006 0.000 1.228 47 E HN 0.530 nan 8.360 nan 0.000 0.424 48 F N -0.070 119.645 119.950 -0.392 0.000 2.620 48 F HA 0.935 5.463 4.527 0.001 0.000 0.320 48 F C -1.395 174.131 175.800 -0.457 0.000 1.069 48 F CA -0.979 56.575 58.000 -0.744 0.000 0.953 48 F CB 1.772 39.712 39.000 -1.767 0.000 1.322 48 F HN 0.748 nan 8.300 nan 0.000 0.479 49 A N 0.931 123.470 122.820 -0.468 0.000 2.612 49 A HA 0.779 5.099 4.320 0.002 0.000 0.293 49 A C -0.993 176.479 177.584 -0.186 0.000 1.075 49 A CA -0.255 51.529 52.037 -0.421 0.000 0.680 49 A CB 1.295 20.106 19.000 -0.314 0.000 1.279 49 A HN 1.374 nan 8.150 nan 0.000 0.411 50 T N -0.852 113.602 114.554 -0.166 0.000 2.907 50 T HA 0.823 5.174 4.350 0.002 0.000 0.292 50 T C -0.748 173.863 174.700 -0.150 0.000 1.043 50 T CA -0.732 61.305 62.100 -0.104 0.000 1.003 50 T CB 1.926 70.761 68.868 -0.056 0.000 1.084 50 T HN 0.871 nan 8.240 nan 0.000 0.483 51 K N 0.964 121.277 120.400 -0.145 0.000 2.542 51 K HA 0.543 4.864 4.320 0.002 0.000 0.259 51 K C -1.205 175.307 176.600 -0.146 0.000 0.932 51 K CA -0.593 55.576 56.287 -0.196 0.000 0.820 51 K CB 2.383 34.658 32.500 -0.374 0.000 1.345 51 K HN 0.729 nan 8.250 nan 0.000 0.432 52 S N 3.251 118.872 115.700 -0.132 0.000 2.578 52 S HA 0.582 5.053 4.470 0.002 0.000 0.283 52 S C -0.487 174.066 174.600 -0.079 0.000 1.195 52 S CA -0.727 57.414 58.200 -0.097 0.000 1.050 52 S CB 0.633 63.798 63.200 -0.058 0.000 1.012 52 S HN 0.365 nan 8.310 nan 0.000 0.511 53 I N 2.350 122.881 120.570 -0.064 0.000 2.647 53 I HA 0.385 4.556 4.170 0.002 0.000 0.295 53 I C -0.755 175.342 176.117 -0.032 0.000 1.078 53 I CA -0.882 60.392 61.300 -0.044 0.000 1.048 53 I CB 1.949 39.896 38.000 -0.089 0.000 1.239 53 I HN 0.492 nan 8.210 nan 0.000 0.421 54 Q N 4.676 124.474 119.800 -0.003 0.000 2.307 54 Q HA 0.698 5.039 4.340 0.002 0.000 0.262 54 Q C -0.569 175.423 176.000 -0.013 0.000 0.961 54 Q CA -0.171 55.631 55.803 -0.003 0.000 0.882 54 Q CB 2.348 31.096 28.738 0.016 0.000 1.264 54 Q HN 0.458 nan 8.270 nan 0.000 0.446 55 L N 0.584 121.774 121.223 -0.056 0.000 2.492 55 L HA 0.552 4.893 4.340 0.002 0.000 0.263 55 L C 0.344 177.185 176.870 -0.048 0.000 1.062 55 L CA -1.233 53.553 54.840 -0.089 0.000 0.817 55 L CB 0.713 42.614 42.059 -0.263 0.000 1.441 55 L HN 0.413 nan 8.230 nan 0.000 0.493 56 K N 0.446 120.822 120.400 -0.040 0.000 2.180 56 K HA 0.126 4.447 4.320 0.002 0.000 0.251 56 K C -0.049 176.564 176.600 0.023 0.000 1.014 56 K CA -0.202 56.089 56.287 0.007 0.000 0.913 56 K CB 0.164 32.683 32.500 0.031 0.000 1.008 56 K HN 0.551 nan 8.250 nan 0.000 0.490 57 N N 1.480 120.207 118.700 0.045 0.000 2.776 57 N HA -0.216 4.524 4.740 0.002 0.000 0.250 57 N C -1.153 174.396 175.510 0.064 0.000 1.112 57 N CA 1.239 54.327 53.050 0.064 0.000 0.733 57 N CB -1.768 36.778 38.487 0.098 0.000 1.097 57 N HN 0.891 nan 8.380 nan 0.000 0.558 58 N N -2.205 116.522 118.700 0.046 0.000 2.776 58 N HA -0.201 4.540 4.740 0.002 0.000 0.249 58 N C -1.017 174.531 175.510 0.063 0.000 1.111 58 N CA 1.102 54.180 53.050 0.047 0.000 0.711 58 N CB -0.300 38.214 38.487 0.045 0.000 1.065 58 N HN 0.358 nan 8.380 nan 0.000 0.556 59 K N 0.663 121.096 120.400 0.055 0.000 2.123 59 K HA 0.640 4.961 4.320 0.002 0.000 0.259 59 K C 0.065 176.683 176.600 0.029 0.000 0.960 59 K CA -0.456 55.876 56.287 0.075 0.000 0.872 59 K CB 1.676 34.252 32.500 0.127 0.000 1.079 59 K HN 0.153 nan 8.250 nan 0.000 0.440 60 I N 2.489 123.083 120.570 0.041 0.000 2.498 60 I HA 0.324 4.495 4.170 0.002 0.000 0.290 60 I C -0.689 175.425 176.117 -0.005 0.000 1.032 60 I CA -0.935 60.373 61.300 0.014 0.000 1.073 60 I CB 1.518 39.545 38.000 0.046 0.000 1.251 60 I HN 0.288 nan 8.210 nan 0.000 0.426 61 I N 5.864 126.390 120.570 -0.073 0.000 2.404 61 I HA 0.312 4.483 4.170 0.002 0.000 0.293 61 I C -0.045 175.937 176.117 -0.225 0.000 0.992 61 I CA -0.565 60.613 61.300 -0.203 0.000 1.149 61 I CB 1.641 39.467 38.000 -0.289 0.000 1.315 61 I HN 0.426 nan 8.210 nan 0.000 0.446 62 K N 5.785 125.956 120.400 -0.382 0.000 2.264 62 K HA 0.711 5.032 4.320 0.002 0.000 0.277 62 K C -0.593 175.851 176.600 -0.260 0.000 1.067 62 K CA -0.505 55.541 56.287 -0.402 0.000 0.900 62 K CB 0.779 32.800 32.500 -0.797 0.000 1.124 62 K HN 0.747 nan 8.250 nan 0.000 0.469 63 A N 4.282 127.042 122.820 -0.100 0.000 2.366 63 A HA 0.130 4.451 4.320 0.002 0.000 0.272 63 A C -0.522 177.074 177.584 0.020 0.000 1.135 63 A CA -0.275 51.786 52.037 0.040 0.000 0.804 63 A CB 0.527 19.610 19.000 0.138 0.000 1.064 63 A HN 0.808 nan 8.150 nan 0.000 0.499 64 Q N 2.850 122.699 119.800 0.081 0.000 2.363 64 Q HA 0.576 4.917 4.340 0.002 0.000 0.265 64 Q C -1.630 174.448 176.000 0.129 0.000 1.032 64 Q CA -0.251 55.596 55.803 0.073 0.000 0.746 64 Q CB 0.803 29.610 28.738 0.113 0.000 1.237 64 Q HN 0.743 nan 8.270 nan 0.000 0.475 65 I N 3.441 124.019 120.570 0.014 0.000 2.404 65 I HA 0.476 4.646 4.170 0.002 0.000 0.293 65 I C -1.070 175.034 176.117 -0.020 0.000 0.992 65 I CA -0.719 60.648 61.300 0.110 0.000 1.149 65 I CB 1.187 39.255 38.000 0.113 0.000 1.315 65 I HN 0.540 nan 8.210 nan 0.000 0.446 66 W N 4.733 126.099 121.300 0.111 0.000 2.761 66 W HA 0.530 5.191 4.660 0.001 0.000 0.340 66 W C -0.551 176.075 176.519 0.178 0.000 1.072 66 W CA -0.336 57.093 57.345 0.140 0.000 1.215 66 W CB 1.349 30.825 29.460 0.028 0.000 1.420 66 W HN 0.446 nan 8.180 nan 0.000 0.519 67 D N -0.386 120.268 120.400 0.423 0.000 2.626 67 D HA 0.562 5.203 4.640 0.002 0.000 0.278 67 D C -1.111 175.318 176.300 0.215 0.000 1.211 67 D CA -0.688 53.486 54.000 0.291 0.000 0.903 67 D CB 2.103 42.989 40.800 0.144 0.000 1.408 67 D HN 0.241 nan 8.370 nan 0.000 0.454 68 T N -3.000 111.573 114.554 0.031 0.000 2.900 68 T HA 0.696 5.047 4.350 0.002 0.000 0.295 68 T C -0.196 174.481 174.700 -0.039 0.000 1.044 68 T CA -0.850 61.226 62.100 -0.041 0.000 0.995 68 T CB 1.539 70.269 68.868 -0.232 0.000 1.072 68 T HN 0.698 nan 8.240 nan 0.000 0.473 69 A N 1.257 124.067 122.820 -0.016 0.000 2.388 69 A HA 0.847 5.168 4.320 0.002 0.000 0.257 69 A C 1.019 178.594 177.584 -0.015 0.000 1.095 69 A CA 0.392 52.422 52.037 -0.012 0.000 0.791 69 A CB -0.587 18.413 19.000 0.001 0.000 1.029 69 A HN 2.271 nan 8.150 nan 0.000 0.489 77 I N -1.749 118.842 120.570 0.034 0.000 3.684 77 I HA 0.135 4.306 4.170 0.002 0.000 0.304 77 I C 1.306 177.474 176.117 0.085 0.000 1.278 77 I CA 1.472 62.797 61.300 0.042 0.000 1.272 77 I CB -0.227 37.783 38.000 0.016 0.000 1.029 77 I HN 0.430 nan 8.210 nan 0.000 0.458 78 T N 0.524 115.142 114.554 0.108 0.000 2.668 78 T HA -0.191 4.160 4.350 0.002 0.000 0.262 78 T C 2.019 176.889 174.700 0.283 0.000 1.045 78 T CA 2.100 64.328 62.100 0.213 0.000 1.152 78 T CB -0.261 68.733 68.868 0.210 0.000 0.864 78 T HN 0.515 nan 8.240 nan 0.000 0.419 79 S N 0.888 116.689 115.700 0.169 0.000 2.359 79 S HA -0.173 4.298 4.470 0.002 0.000 0.223 79 S C 2.344 177.008 174.600 0.107 0.000 1.039 79 S CA 1.621 59.898 58.200 0.129 0.000 1.042 79 S CB -0.603 62.636 63.200 0.065 0.000 0.915 79 S HN 0.525 nan 8.310 nan 0.000 0.439 80 A N -0.387 122.473 122.820 0.067 0.000 1.930 80 A HA -0.021 4.300 4.320 0.002 0.000 0.217 80 A C 2.003 179.554 177.584 -0.054 0.000 1.175 80 A CA 1.577 53.614 52.037 0.001 0.000 0.627 80 A CB -1.055 17.940 19.000 -0.008 0.000 0.815 80 A HN 0.752 nan 8.150 nan 0.000 0.443 81 Y N -0.962 119.250 120.300 -0.147 0.000 2.145 81 Y HA -0.250 4.301 4.550 0.002 0.000 0.286 81 Y C 2.053 177.745 175.900 -0.347 0.000 1.145 81 Y CA 2.032 59.948 58.100 -0.306 0.000 1.148 81 Y CB -0.406 37.880 38.460 -0.289 0.000 0.981 81 Y HN 0.378 nan 8.280 nan 0.000 0.507 82 Y N 0.156 120.394 120.300 -0.103 0.000 2.395 82 Y HA 0.035 4.586 4.550 0.001 0.000 0.293 82 Y C 1.389 177.184 175.900 -0.174 0.000 1.123 82 Y CA 0.824 58.833 58.100 -0.152 0.000 1.227 82 Y CB -0.334 38.124 38.460 -0.004 0.000 1.012 82 Y HN -0.136 nan 8.280 nan 0.000 0.552 83 R N 0.392 120.885 120.500 -0.011 0.000 2.537 83 R HA 0.114 4.455 4.340 0.002 0.000 0.281 83 R C 1.221 177.463 176.300 -0.097 0.000 0.988 83 R CA 1.199 57.274 56.100 -0.042 0.000 1.077 83 R CB -0.224 30.048 30.300 -0.046 0.000 0.932 83 R HN 0.586 nan 8.270 nan 0.000 0.409 84 G N 2.105 110.874 108.800 -0.052 0.000 2.234 84 G HA2 -0.348 3.613 3.960 0.002 0.000 0.260 84 G HA3 -0.348 3.613 3.960 0.002 0.000 0.260 84 G C 0.122 174.998 174.900 -0.040 0.000 0.987 84 G CA 0.148 45.221 45.100 -0.044 0.000 0.625 84 G HN 0.947 nan 8.290 nan 0.000 0.532 85 A N 0.233 123.016 122.820 -0.062 0.000 2.488 85 A HA 0.637 4.958 4.320 0.002 0.000 0.249 85 A C 1.571 179.143 177.584 -0.019 0.000 1.083 85 A CA 0.811 52.819 52.037 -0.047 0.000 0.768 85 A CB 0.751 19.712 19.000 -0.064 0.000 1.017 85 A HN 1.618 nan 8.150 nan 0.000 0.496 86 V N 0.864 120.761 119.914 -0.027 0.000 3.661 86 V HA 0.556 4.677 4.120 0.002 0.000 0.271 86 V C 0.776 176.814 176.094 -0.092 0.000 1.315 86 V CA 0.662 62.909 62.300 -0.088 0.000 1.072 86 V CB -0.607 31.099 31.823 -0.195 0.000 0.830 86 V HN 1.130 nan 8.190 nan 0.000 0.443 87 G N -0.780 108.001 108.800 -0.032 0.000 2.694 87 G HA2 0.839 4.800 3.960 0.002 0.000 0.290 87 G HA3 0.839 4.800 3.960 0.002 0.000 0.290 87 G C -1.398 173.522 174.900 0.033 0.000 1.386 87 G CA -0.328 44.767 45.100 -0.009 0.000 0.872 87 G HN 0.954 nan 8.290 nan 0.000 0.475 88 A N -0.094 122.747 122.820 0.034 0.000 2.549 88 A HA 0.761 5.081 4.320 0.002 0.000 0.297 88 A C -1.287 176.310 177.584 0.022 0.000 1.061 88 A CA -0.540 51.530 52.037 0.056 0.000 0.690 88 A CB 1.340 20.404 19.000 0.107 0.000 1.287 88 A HN 0.724 nan 8.150 nan 0.000 0.402 89 L N 2.133 123.362 121.223 0.011 0.000 2.287 89 L HA 0.442 4.783 4.340 0.002 0.000 0.287 89 L C -0.771 176.114 176.870 0.024 0.000 1.022 89 L CA -0.412 54.411 54.840 -0.029 0.000 0.814 89 L CB 1.430 43.410 42.059 -0.133 0.000 1.217 89 L HN 0.616 nan 8.230 nan 0.000 0.420 90 L N 4.912 126.175 121.223 0.066 0.000 2.268 90 L HA 0.389 4.730 4.340 0.002 0.000 0.289 90 L C -0.556 176.402 176.870 0.147 0.000 1.064 90 L CA -0.469 54.440 54.840 0.115 0.000 0.824 90 L CB 1.309 43.474 42.059 0.178 0.000 1.202 90 L HN 0.331 nan 8.230 nan 0.000 0.433 91 V N 4.340 124.307 119.914 0.088 0.000 2.459 91 V HA 0.436 4.557 4.120 0.002 0.000 0.295 91 V C -0.483 175.724 176.094 0.189 0.000 1.029 91 V CA -0.704 61.647 62.300 0.084 0.000 0.874 91 V CB 1.244 33.067 31.823 -0.001 0.000 0.985 91 V HN 0.583 nan 8.190 nan 0.000 0.438 92 Y N 0.978 121.365 120.300 0.144 0.000 2.662 92 Y HA 0.838 5.389 4.550 0.001 0.000 0.335 92 Y C -0.791 175.198 175.900 0.148 0.000 1.066 92 Y CA -1.512 56.691 58.100 0.171 0.000 1.116 92 Y CB 1.548 40.168 38.460 0.266 0.000 1.308 92 Y HN 0.498 nan 8.280 nan 0.000 0.502 93 D N 1.587 122.140 120.400 0.256 0.000 2.303 93 D HA 0.187 4.828 4.640 0.002 0.000 0.236 93 D C 0.764 177.210 176.300 0.243 0.000 1.068 93 D CA -0.645 53.432 54.000 0.129 0.000 0.830 93 D CB 1.318 42.196 40.800 0.130 0.000 1.109 93 D HN 0.787 nan 8.370 nan 0.000 0.496 94 I N 1.483 122.120 120.570 0.111 0.000 2.850 94 I HA -0.090 4.081 4.170 0.002 0.000 0.266 94 I C 1.451 177.635 176.117 0.112 0.000 1.257 94 I CA 1.304 62.712 61.300 0.181 0.000 1.465 94 I CB -0.367 37.687 38.000 0.090 0.000 1.091 94 I HN 0.320 nan 8.210 nan 0.000 0.467 95 T N -2.182 112.419 114.554 0.079 0.000 3.081 95 T HA 0.181 4.532 4.350 0.002 0.000 0.250 95 T C 0.625 175.357 174.700 0.054 0.000 1.100 95 T CA -0.144 61.978 62.100 0.036 0.000 1.038 95 T CB -0.081 68.784 68.868 -0.004 0.000 0.962 95 T HN 0.229 nan 8.240 nan 0.000 0.516 96 K N 1.390 121.852 120.400 0.104 0.000 2.449 96 K HA 0.430 4.751 4.320 0.002 0.000 0.257 96 K C 0.951 177.628 176.600 0.129 0.000 0.989 96 K CA -0.592 55.757 56.287 0.104 0.000 0.916 96 K CB 1.460 34.029 32.500 0.115 0.000 1.136 96 K HN 0.017 nan 8.250 nan 0.000 0.439 97 K N 2.602 123.054 120.400 0.086 0.000 2.032 97 K HA -0.209 4.112 4.320 0.002 0.000 0.209 97 K C 0.627 177.292 176.600 0.107 0.000 1.048 97 K CA 2.230 58.568 56.287 0.085 0.000 0.927 97 K CB 0.051 32.578 32.500 0.045 0.000 0.712 97 K HN 0.629 nan 8.250 nan 0.000 0.441 98 N N -0.006 118.743 118.700 0.082 0.000 2.289 98 N HA -0.151 4.589 4.740 0.002 0.000 0.184 98 N C 1.761 177.329 175.510 0.096 0.000 1.016 98 N CA 1.273 54.361 53.050 0.065 0.000 0.872 98 N CB -0.029 38.488 38.487 0.050 0.000 0.973 98 N HN 0.291 nan 8.380 nan 0.000 0.433 99 S N 0.208 116.003 115.700 0.158 0.000 2.402 99 S HA -0.119 4.352 4.470 0.002 0.000 0.229 99 S C 1.754 176.494 174.600 0.235 0.000 1.021 99 S CA 0.375 58.711 58.200 0.226 0.000 0.974 99 S CB -0.497 62.862 63.200 0.264 0.000 0.800 99 S HN 0.373 nan 8.310 nan 0.000 0.484 100 F N 2.465 122.414 119.950 -0.001 0.000 2.206 100 F HA 0.173 4.700 4.527 0.001 0.000 0.298 100 F C 2.233 177.893 175.800 -0.234 0.000 1.090 100 F CA 1.350 59.186 58.000 -0.273 0.000 1.323 100 F CB -0.358 38.356 39.000 -0.477 0.000 1.028 100 F HN 0.197 nan 8.300 nan 0.000 0.492 101 E N -0.013 120.094 120.200 -0.155 0.000 2.110 101 E HA -0.221 4.130 4.350 0.002 0.000 0.193 101 E C 1.588 178.037 176.600 -0.253 0.000 0.988 101 E CA 1.213 57.464 56.400 -0.248 0.000 0.804 101 E CB -0.262 29.377 29.700 -0.102 0.000 0.745 101 E HN 0.370 nan 8.360 nan 0.000 0.458 102 N N 0.696 119.322 118.700 -0.123 0.000 2.512 102 N HA -0.073 4.668 4.740 0.002 0.000 0.183 102 N C 1.482 176.959 175.510 -0.055 0.000 1.073 102 N CA 0.461 53.447 53.050 -0.108 0.000 0.911 102 N CB 0.037 38.527 38.487 0.005 0.000 0.964 102 N HN 0.189 nan 8.380 nan 0.000 0.447 103 I N 1.177 121.721 120.570 -0.043 0.000 2.264 103 I HA -0.225 3.946 4.170 0.002 0.000 0.248 103 I C 2.217 178.354 176.117 0.034 0.000 1.111 103 I CA 1.014 62.357 61.300 0.073 0.000 1.382 103 I CB -0.808 37.136 38.000 -0.093 0.000 1.060 103 I HN 0.269 nan 8.210 nan 0.000 0.418 104 E N 1.159 121.273 120.200 -0.142 0.000 2.085 104 E HA -0.287 4.063 4.350 0.002 0.000 0.194 104 E C 2.274 178.834 176.600 -0.066 0.000 0.994 104 E CA 1.604 57.965 56.400 -0.065 0.000 0.801 104 E CB 0.037 29.642 29.700 -0.160 0.000 0.743 104 E HN 0.389 nan 8.360 nan 0.000 0.453 105 K N -0.370 119.923 120.400 -0.177 0.000 2.057 105 K HA -0.154 4.167 4.320 0.002 0.000 0.206 105 K C 1.824 178.289 176.600 -0.225 0.000 1.050 105 K CA 1.486 57.607 56.287 -0.277 0.000 0.935 105 K CB -0.245 31.963 32.500 -0.486 0.000 0.715 105 K HN 0.209 nan 8.250 nan 0.000 0.439 106 W N 0.885 122.199 121.300 0.022 0.000 2.358 106 W HA -0.157 4.504 4.660 0.001 0.000 0.303 106 W C 2.012 178.570 176.519 0.065 0.000 1.208 106 W CA -0.095 57.289 57.345 0.064 0.000 1.274 106 W CB -0.249 29.263 29.460 0.087 0.000 1.138 106 W HN 0.168 nan 8.180 nan 0.000 0.515 107 L N 1.520 122.899 121.223 0.260 0.000 2.046 107 L HA -0.170 4.171 4.340 0.002 0.000 0.208 107 L C 2.382 179.293 176.870 0.067 0.000 1.077 107 L CA 2.008 56.940 54.840 0.153 0.000 0.747 107 L CB -1.026 41.109 42.059 0.127 0.000 0.896 107 L HN -0.080 nan 8.230 nan 0.000 0.432 108 K N -0.286 120.133 120.400 0.032 0.000 2.063 108 K HA -0.248 4.073 4.320 0.002 0.000 0.208 108 K C 2.157 178.739 176.600 -0.030 0.000 1.048 108 K CA 1.877 58.154 56.287 -0.016 0.000 0.928 108 K CB -0.303 32.172 32.500 -0.042 0.000 0.713 108 K HN 0.494 nan 8.250 nan 0.000 0.442 109 E N 0.356 120.561 120.200 0.008 0.000 2.058 109 E HA -0.232 4.119 4.350 0.002 0.000 0.194 109 E C 2.063 178.552 176.600 -0.186 0.000 0.997 109 E CA 1.383 57.782 56.400 -0.002 0.000 0.801 109 E CB -0.150 29.670 29.700 0.200 0.000 0.746 109 E HN 0.424 nan 8.360 nan 0.000 0.450 110 L N 0.653 121.809 121.223 -0.112 0.000 2.017 110 L HA -0.204 4.137 4.340 0.002 0.000 0.208 110 L C 2.589 179.311 176.870 -0.246 0.000 1.073 110 L CA 1.494 56.173 54.840 -0.268 0.000 0.745 110 L CB -0.118 41.971 42.059 0.050 0.000 0.894 110 L HN 0.045 nan 8.230 nan 0.000 0.432 111 R N -0.366 120.063 120.500 -0.119 0.000 2.115 111 R HA -0.139 4.202 4.340 0.002 0.000 0.230 111 R C 1.701 177.934 176.300 -0.113 0.000 1.111 111 R CA 1.383 57.425 56.100 -0.096 0.000 0.976 111 R CB -0.334 29.932 30.300 -0.056 0.000 0.870 111 R HN 0.433 nan 8.270 nan 0.000 0.445 112 D N -0.320 120.003 120.400 -0.129 0.000 2.269 112 D HA -0.063 4.578 4.640 0.002 0.000 0.208 112 D C 1.089 177.306 176.300 -0.138 0.000 0.963 112 D CA 1.000 54.933 54.000 -0.112 0.000 0.864 112 D CB 0.059 40.804 40.800 -0.091 0.000 0.936 112 D HN 0.236 nan 8.370 nan 0.000 0.505 113 N N -0.779 117.776 118.700 -0.242 0.000 2.360 113 N HA 0.146 4.887 4.740 0.002 0.000 0.211 113 N C 0.306 175.695 175.510 -0.201 0.000 1.147 113 N CA -0.012 52.889 53.050 -0.248 0.000 0.866 113 N CB 1.275 39.514 38.487 -0.414 0.000 1.206 113 N HN -0.026 nan 8.380 nan 0.000 0.478 114 A N 1.079 123.754 122.820 -0.241 0.000 2.271 114 A HA 0.277 4.598 4.320 0.002 0.000 0.288 114 A C -0.258 177.296 177.584 -0.051 0.000 1.094 114 A CA -0.277 51.705 52.037 -0.091 0.000 0.828 114 A CB 0.450 19.416 19.000 -0.056 0.000 1.091 114 A HN 0.158 nan 8.150 nan 0.000 0.493 115 D N 0.078 120.465 120.400 -0.020 0.000 2.472 115 D HA 0.129 4.770 4.640 0.002 0.000 0.237 115 D C 1.512 177.793 176.300 -0.032 0.000 1.141 115 D CA 0.945 54.930 54.000 -0.026 0.000 0.875 115 D CB 0.757 41.544 40.800 -0.022 0.000 1.192 115 D HN 0.472 nan 8.370 nan 0.000 0.450 116 S N 2.173 117.853 115.700 -0.034 0.000 2.447 116 S HA -0.161 4.310 4.470 0.002 0.000 0.233 116 S C 1.068 175.646 174.600 -0.037 0.000 1.006 116 S CA 0.790 58.968 58.200 -0.036 0.000 0.957 116 S CB -0.341 62.839 63.200 -0.033 0.000 0.773 116 S HN 0.618 nan 8.310 nan 0.000 0.507 117 N N 0.730 119.406 118.700 -0.040 0.000 2.322 117 N HA 0.353 5.094 4.740 0.002 0.000 0.194 117 N C 0.059 175.535 175.510 -0.056 0.000 1.126 117 N CA -0.183 52.837 53.050 -0.049 0.000 0.845 117 N CB 0.019 38.473 38.487 -0.055 0.000 0.976 117 N HN 0.456 nan 8.380 nan 0.000 0.475 118 I N 1.766 122.310 120.570 -0.044 0.000 2.752 118 I HA -0.097 4.074 4.170 0.002 0.000 0.289 118 I C -0.261 175.833 176.117 -0.039 0.000 1.197 118 I CA 0.008 61.285 61.300 -0.039 0.000 1.432 118 I CB 0.558 38.554 38.000 -0.007 0.000 1.359 118 I HN -0.203 nan 8.210 nan 0.000 0.571 119 V N 8.893 128.778 119.914 -0.050 0.000 2.461 119 V HA 0.303 4.424 4.120 0.002 0.000 0.275 119 V C 0.250 176.333 176.094 -0.018 0.000 1.047 119 V CA -0.227 62.049 62.300 -0.041 0.000 0.955 119 V CB 0.966 32.754 31.823 -0.058 0.000 0.988 119 V HN 0.449 nan 8.190 nan 0.000 0.471 120 I N 5.878 126.444 120.570 -0.008 0.000 2.465 120 I HA 0.479 4.650 4.170 0.002 0.000 0.291 120 I C -0.862 175.263 176.117 0.013 0.000 1.014 120 I CA -0.706 60.600 61.300 0.011 0.000 1.093 120 I CB 1.918 39.931 38.000 0.021 0.000 1.267 120 I HN 0.412 nan 8.210 nan 0.000 0.431 121 L N 7.383 128.614 121.223 0.014 0.000 2.356 121 L HA 0.560 4.901 4.340 0.002 0.000 0.277 121 L C -1.223 175.694 176.870 0.077 0.000 0.996 121 L CA -0.594 54.261 54.840 0.025 0.000 0.822 121 L CB 1.659 43.693 42.059 -0.042 0.000 1.256 121 L HN 0.504 nan 8.230 nan 0.000 0.413 122 L N 6.289 127.614 121.223 0.169 0.000 2.290 122 L HA 0.608 4.949 4.340 0.002 0.000 0.284 122 L C -0.968 176.114 176.870 0.352 0.000 1.078 122 L CA 0.208 55.224 54.840 0.293 0.000 0.815 122 L CB 1.214 43.486 42.059 0.356 0.000 1.162 122 L HN 0.461 nan 8.230 nan 0.000 0.435 123 V N 4.797 124.864 119.914 0.255 0.000 2.444 123 V HA 0.586 4.707 4.120 0.002 0.000 0.294 123 V C 0.505 176.522 176.094 -0.128 0.000 1.022 123 V CA -0.486 61.865 62.300 0.085 0.000 0.850 123 V CB 1.423 33.211 31.823 -0.058 0.000 0.992 123 V HN 0.902 nan 8.190 nan 0.000 0.426 124 G N 2.880 111.534 108.800 -0.243 0.000 2.404 124 G HA2 0.415 4.376 3.960 0.002 0.000 0.316 124 G HA3 0.415 4.376 3.960 0.002 0.000 0.316 124 G C -0.388 174.294 174.900 -0.365 0.000 1.074 124 G CA -0.267 44.349 45.100 -0.808 0.000 0.989 124 G HN 0.615 nan 8.290 nan 0.000 0.430 125 N N 1.159 119.670 118.700 -0.315 0.000 2.476 125 N HA 0.337 5.078 4.740 0.002 0.000 0.276 125 N C 0.539 176.005 175.510 -0.073 0.000 1.204 125 N CA -0.577 52.395 53.050 -0.130 0.000 0.974 125 N CB 0.579 39.027 38.487 -0.065 0.000 1.204 125 N HN 0.495 nan 8.380 nan 0.000 0.543 126 K N -1.041 119.346 120.400 -0.020 0.000 3.218 126 K HA -0.156 4.165 4.320 0.002 0.000 0.276 126 K C 0.464 177.059 176.600 -0.007 0.000 1.173 126 K CA 0.737 57.027 56.287 0.004 0.000 0.812 126 K CB -2.381 30.134 32.500 0.024 0.000 1.275 126 K HN 0.650 nan 8.250 nan 0.000 0.504 127 S N 0.410 116.096 115.700 -0.023 0.000 2.447 127 S HA -0.175 4.296 4.470 0.002 0.000 0.233 127 S C 1.523 176.120 174.600 -0.004 0.000 1.006 127 S CA 1.311 59.500 58.200 -0.018 0.000 0.957 127 S CB -0.181 62.998 63.200 -0.035 0.000 0.773 127 S HN 0.516 nan 8.310 nan 0.000 0.507 128 D N 1.903 122.299 120.400 -0.006 0.000 2.263 128 D HA -0.128 4.513 4.640 0.002 0.000 0.208 128 D C 0.950 177.277 176.300 0.045 0.000 0.971 128 D CA 0.576 54.578 54.000 0.005 0.000 0.867 128 D CB -0.409 40.380 40.800 -0.018 0.000 0.929 128 D HN 0.461 nan 8.370 nan 0.000 0.492 129 L N 1.696 122.947 121.223 0.045 0.000 2.727 129 L HA 0.153 4.494 4.340 0.002 0.000 0.237 129 L C 2.082 178.984 176.870 0.054 0.000 1.370 129 L CA -0.420 54.462 54.840 0.070 0.000 1.248 129 L CB -0.036 42.020 42.059 -0.003 0.000 1.556 129 L HN 0.023 nan 8.230 nan 0.000 0.420 130 K N 0.300 120.771 120.400 0.120 0.000 2.103 130 K HA -0.231 4.090 4.320 0.002 0.000 0.207 130 K C 1.952 178.608 176.600 0.094 0.000 1.048 130 K CA 1.679 58.017 56.287 0.084 0.000 0.930 130 K CB -0.242 32.301 32.500 0.072 0.000 0.716 130 K HN 0.574 nan 8.250 nan 0.000 0.444 131 H N 0.847 119.921 119.070 0.008 0.000 2.521 131 H HA -0.004 4.553 4.556 0.001 0.000 0.286 131 H C 1.401 176.737 175.328 0.013 0.000 1.034 131 H CA 0.863 56.917 56.048 0.009 0.000 1.278 131 H CB -0.151 29.616 29.762 0.008 0.000 1.386 131 H HN 0.310 nan 8.280 nan 0.000 0.567 132 L N 0.425 121.405 121.223 -0.404 0.000 2.693 132 L HA 0.206 4.547 4.340 0.002 0.000 0.235 132 L C 1.146 177.943 176.870 -0.121 0.000 1.127 132 L CA -0.334 54.321 54.840 -0.308 0.000 0.914 132 L CB 0.277 42.096 42.059 -0.399 0.000 1.193 132 L HN -0.007 nan 8.230 nan 0.000 0.502 133 R N 1.498 121.957 120.500 -0.068 0.000 2.504 133 R HA 0.017 4.358 4.340 0.002 0.000 0.291 133 R C 0.842 177.130 176.300 -0.019 0.000 0.974 133 R CA 0.422 56.509 56.100 -0.022 0.000 1.077 133 R CB 0.789 31.088 30.300 -0.001 0.000 0.926 133 R HN 0.127 nan 8.270 nan 0.000 0.407 134 V N 2.772 122.679 119.914 -0.012 0.000 3.451 134 V HA 0.313 4.434 4.120 0.002 0.000 0.288 134 V C 0.225 176.285 176.094 -0.057 0.000 1.502 134 V CA -0.242 62.044 62.300 -0.024 0.000 1.026 134 V CB 0.574 32.389 31.823 -0.013 0.000 0.840 134 V HN 0.451 nan 8.190 nan 0.000 0.437 135 I N 3.316 123.848 120.570 -0.064 0.000 2.328 135 I HA 0.507 4.678 4.170 0.002 0.000 0.287 135 I C -0.499 175.552 176.117 -0.111 0.000 1.012 135 I CA -0.303 60.886 61.300 -0.186 0.000 1.195 135 I CB 0.672 38.497 38.000 -0.293 0.000 1.350 135 I HN 0.213 nan 8.210 nan 0.000 0.464 136 N N 4.736 123.361 118.700 -0.124 0.000 2.518 136 N HA 0.004 4.745 4.740 0.002 0.000 0.266 136 N C 0.973 176.468 175.510 -0.024 0.000 1.196 136 N CA -0.123 52.898 53.050 -0.049 0.000 0.947 136 N CB 1.204 39.666 38.487 -0.043 0.000 1.098 136 N HN 0.556 nan 8.380 nan 0.000 0.450 137 D N 0.579 121.022 120.400 0.072 0.000 2.219 137 D HA -0.175 4.466 4.640 0.002 0.000 0.205 137 D C 1.111 177.493 176.300 0.138 0.000 0.970 137 D CA 1.082 55.199 54.000 0.194 0.000 0.851 137 D CB -0.062 40.885 40.800 0.244 0.000 0.943 137 D HN 0.520 nan 8.370 nan 0.000 0.488 138 N N 0.202 118.939 118.700 0.062 0.000 2.188 138 N HA -0.156 4.585 4.740 0.002 0.000 0.184 138 N C 1.079 176.589 175.510 0.000 0.000 1.018 138 N CA 1.499 54.575 53.050 0.042 0.000 0.858 138 N CB -0.084 38.420 38.487 0.029 0.000 0.989 138 N HN 0.069 nan 8.380 nan 0.000 0.426 139 D N -0.116 120.253 120.400 -0.052 0.000 2.123 139 D HA -0.036 4.605 4.640 0.002 0.000 0.200 139 D C 1.806 178.047 176.300 -0.098 0.000 0.976 139 D CA 1.193 55.144 54.000 -0.083 0.000 0.831 139 D CB -0.501 40.207 40.800 -0.153 0.000 0.974 139 D HN 0.419 nan 8.370 nan 0.000 0.469 140 A N 0.540 123.208 122.820 -0.253 0.000 1.902 140 A HA -0.161 4.160 4.320 0.002 0.000 0.217 140 A C 2.367 179.733 177.584 -0.363 0.000 1.181 140 A CA 1.999 53.828 52.037 -0.348 0.000 0.623 140 A CB -0.925 17.671 19.000 -0.673 0.000 0.818 140 A HN 0.186 nan 8.150 nan 0.000 0.443 141 T N 0.201 114.617 114.554 -0.229 0.000 2.720 141 T HA -0.199 4.151 4.350 0.002 0.000 0.268 141 T C 2.041 176.745 174.700 0.006 0.000 1.037 141 T CA 1.841 63.921 62.100 -0.034 0.000 1.144 141 T CB -0.289 68.654 68.868 0.126 0.000 0.864 141 T HN 0.653 nan 8.240 nan 0.000 0.444 142 Q N -0.559 119.258 119.800 0.029 0.000 2.084 142 Q HA -0.129 4.212 4.340 0.002 0.000 0.202 142 Q C 2.071 178.123 176.000 0.087 0.000 0.978 142 Q CA 1.440 57.274 55.803 0.053 0.000 0.844 142 Q CB -0.304 28.467 28.738 0.056 0.000 0.898 142 Q HN 0.579 nan 8.270 nan 0.000 0.426 143 Y N 1.086 121.375 120.300 -0.019 0.000 2.145 143 Y HA -0.225 4.327 4.550 0.002 0.000 0.286 143 Y C 2.247 178.122 175.900 -0.042 0.000 1.145 143 Y CA 1.252 59.336 58.100 -0.027 0.000 1.148 143 Y CB -0.634 37.820 38.460 -0.008 0.000 0.981 143 Y HN 0.074 nan 8.280 nan 0.000 0.507 144 A N 0.382 123.118 122.820 -0.140 0.000 1.908 144 A HA -0.241 4.080 4.320 0.002 0.000 0.218 144 A C 2.254 179.764 177.584 -0.124 0.000 1.181 144 A CA 2.204 54.138 52.037 -0.171 0.000 0.627 144 A CB -0.632 18.348 19.000 -0.034 0.000 0.818 144 A HN 0.537 nan 8.150 nan 0.000 0.445 145 K N -0.429 119.937 120.400 -0.057 0.000 2.097 145 K HA -0.139 4.182 4.320 0.002 0.000 0.206 145 K C 2.234 178.796 176.600 -0.064 0.000 1.049 145 K CA 1.364 57.630 56.287 -0.036 0.000 0.933 145 K CB -0.146 32.354 32.500 -0.001 0.000 0.717 145 K HN 0.457 nan 8.250 nan 0.000 0.442 146 K N 1.241 121.593 120.400 -0.080 0.000 2.063 146 K HA -0.181 4.140 4.320 0.002 0.000 0.208 146 K C 1.260 177.773 176.600 -0.145 0.000 1.048 146 K CA 1.431 57.666 56.287 -0.086 0.000 0.928 146 K CB 0.180 32.654 32.500 -0.043 0.000 0.713 146 K HN 0.059 nan 8.250 nan 0.000 0.442 147 E N 0.688 120.729 120.200 -0.265 0.000 2.479 147 E HA -0.002 4.349 4.350 0.002 0.000 0.193 147 E C -0.395 176.109 176.600 -0.160 0.000 1.049 147 E CA 0.136 56.377 56.400 -0.265 0.000 0.870 147 E CB 0.276 29.686 29.700 -0.482 0.000 0.944 147 E HN 0.255 nan 8.360 nan 0.000 0.492 148 K N 0.430 120.760 120.400 -0.117 0.000 3.150 148 K HA -0.178 4.142 4.320 0.002 0.000 0.267 148 K C -0.477 176.089 176.600 -0.056 0.000 1.028 148 K CA 0.317 56.563 56.287 -0.067 0.000 0.753 148 K CB -1.897 30.571 32.500 -0.053 0.000 1.288 148 K HN 0.104 nan 8.250 nan 0.000 0.473 149 L N -0.190 120.998 121.223 -0.059 0.000 2.342 149 L HA 0.720 5.061 4.340 0.002 0.000 0.271 149 L C 0.641 177.532 176.870 0.036 0.000 1.008 149 L CA -1.190 53.638 54.840 -0.021 0.000 0.818 149 L CB 1.757 43.794 42.059 -0.037 0.000 1.296 149 L HN 0.169 nan 8.230 nan 0.000 0.427 150 A N 1.624 124.477 122.820 0.055 0.000 2.366 150 A HA 0.582 4.903 4.320 0.002 0.000 0.249 150 A C -1.028 176.674 177.584 0.196 0.000 1.084 150 A CA 0.120 52.214 52.037 0.095 0.000 0.794 150 A CB 0.449 19.479 19.000 0.049 0.000 1.034 150 A HN 0.528 nan 8.150 nan 0.000 0.491 151 F N 1.081 121.047 119.950 0.027 0.000 2.574 151 F HA 0.718 5.246 4.527 0.001 0.000 0.313 151 F C -1.096 174.724 175.800 0.034 0.000 1.130 151 F CA -1.343 56.691 58.000 0.056 0.000 0.936 151 F CB 1.359 40.417 39.000 0.096 0.000 1.219 151 F HN 0.569 nan 8.300 nan 0.000 0.445 152 I N 4.586 124.836 120.570 -0.534 0.000 2.722 152 I HA 0.395 4.566 4.170 0.002 0.000 0.295 152 I C -1.503 174.255 176.117 -0.599 0.000 1.161 152 I CA -0.384 60.561 61.300 -0.592 0.000 1.032 152 I CB 2.236 40.078 38.000 -0.263 0.000 1.244 152 I HN 0.660 nan 8.210 nan 0.000 0.421 153 E N 4.698 124.593 120.200 -0.508 0.000 2.175 153 E HA 0.436 4.786 4.350 0.002 0.000 0.278 153 E C -0.902 175.594 176.600 -0.173 0.000 0.969 153 E CA -0.598 55.637 56.400 -0.275 0.000 0.796 153 E CB 1.803 31.389 29.700 -0.190 0.000 1.104 153 E HN 0.626 nan 8.360 nan 0.000 0.395 154 T N -0.878 113.598 114.554 -0.129 0.000 2.930 154 T HA 0.522 4.873 4.350 0.002 0.000 0.290 154 T C -0.310 174.359 174.700 -0.051 0.000 1.052 154 T CA -0.939 61.113 62.100 -0.080 0.000 1.017 154 T CB 1.800 70.630 68.868 -0.063 0.000 1.137 154 T HN 0.217 nan 8.240 nan 0.000 0.511 155 S N -0.121 115.561 115.700 -0.031 0.000 2.733 155 S HA 0.580 5.051 4.470 0.002 0.000 0.307 155 S C 1.146 175.740 174.600 -0.010 0.000 1.127 155 S CA -0.244 57.941 58.200 -0.026 0.000 1.097 155 S CB 0.450 63.620 63.200 -0.050 0.000 1.003 155 S HN 1.072 nan 8.310 nan 0.000 0.477 156 A N 4.983 127.835 122.820 0.053 0.000 1.972 156 A HA 0.035 4.356 4.320 0.002 0.000 0.219 156 A C 1.888 179.410 177.584 -0.103 0.000 1.169 156 A CA 1.271 53.387 52.037 0.132 0.000 0.635 156 A CB -0.618 18.580 19.000 0.329 0.000 0.810 156 A HN 0.880 nan 8.150 nan 0.000 0.446 157 L N -0.514 120.474 121.223 -0.393 0.000 1.994 157 L HA -0.153 4.188 4.340 0.002 0.000 0.208 157 L C 2.062 178.623 176.870 -0.515 0.000 1.071 157 L CA 2.065 56.313 54.840 -0.986 0.000 0.745 157 L CB -0.239 41.438 42.059 -0.637 0.000 0.892 157 L HN 0.464 nan 8.230 nan 0.000 0.431 158 E N -0.790 119.255 120.200 -0.258 0.000 2.474 158 E HA 0.149 4.500 4.350 0.002 0.000 0.195 158 E C 1.097 177.639 176.600 -0.095 0.000 1.039 158 E CA 0.512 56.819 56.400 -0.155 0.000 0.881 158 E CB 0.561 30.197 29.700 -0.105 0.000 0.970 158 E HN 0.571 nan 8.360 nan 0.000 0.486 159 A N 1.026 123.800 122.820 -0.077 0.000 3.383 159 A HA -0.178 4.142 4.320 0.002 0.000 0.264 159 A C 0.871 178.457 177.584 0.004 0.000 1.154 159 A CA 1.162 53.194 52.037 -0.009 0.000 1.179 159 A CB -2.327 16.672 19.000 -0.002 0.000 1.133 159 A HN 0.266 nan 8.150 nan 0.000 0.933 160 T N 1.480 116.021 114.554 -0.020 0.000 2.831 160 T HA 0.353 4.704 4.350 0.002 0.000 0.291 160 T C 1.046 175.735 174.700 -0.019 0.000 0.981 160 T CA 0.649 62.735 62.100 -0.023 0.000 1.174 160 T CB 0.149 68.995 68.868 -0.037 0.000 0.929 160 T HN 0.831 nan 8.240 nan 0.000 0.532 161 N N 0.915 119.604 118.700 -0.018 0.000 2.778 161 N HA -0.179 4.562 4.740 0.002 0.000 0.249 161 N C 1.084 176.593 175.510 -0.001 0.000 1.069 161 N CA 0.824 53.858 53.050 -0.028 0.000 0.831 161 N CB -1.620 36.825 38.487 -0.070 0.000 1.142 161 N HN 0.476 nan 8.380 nan 0.000 0.573 162 V N 0.804 120.753 119.914 0.059 0.000 2.307 162 V HA -0.168 3.953 4.120 0.002 0.000 0.245 162 V C 2.206 178.441 176.094 0.235 0.000 1.045 162 V CA 1.813 64.206 62.300 0.154 0.000 1.024 162 V CB -0.122 31.838 31.823 0.228 0.000 0.651 162 V HN 0.269 nan 8.190 nan 0.000 0.449 163 E N -0.054 120.279 120.200 0.221 0.000 2.077 163 E HA -0.219 4.132 4.350 0.002 0.000 0.193 163 E C 2.151 178.824 176.600 0.123 0.000 0.989 163 E CA 1.112 57.656 56.400 0.240 0.000 0.800 163 E CB -0.538 29.201 29.700 0.064 0.000 0.746 163 E HN 0.412 nan 8.360 nan 0.000 0.452 164 L N 1.238 122.479 121.223 0.031 0.000 2.013 164 L HA -0.186 4.155 4.340 0.002 0.000 0.212 164 L C 2.256 179.134 176.870 0.014 0.000 1.073 164 L CA 2.254 57.100 54.840 0.010 0.000 0.753 164 L CB -0.963 41.082 42.059 -0.024 0.000 0.890 164 L HN 0.066 nan 8.230 nan 0.000 0.432 165 A N -1.031 121.759 122.820 -0.050 0.000 1.865 165 A HA -0.243 4.078 4.320 0.002 0.000 0.217 165 A C 2.152 179.608 177.584 -0.213 0.000 1.191 165 A CA 2.224 54.156 52.037 -0.175 0.000 0.623 165 A CB -1.195 17.624 19.000 -0.302 0.000 0.826 165 A HN 0.455 nan 8.150 nan 0.000 0.444 166 F N -0.736 119.098 119.950 -0.194 0.000 2.163 166 F HA -0.066 4.462 4.527 0.002 0.000 0.297 166 F C 2.416 178.127 175.800 -0.147 0.000 1.094 166 F CA 1.802 59.587 58.000 -0.357 0.000 1.290 166 F CB -0.629 37.671 39.000 -1.167 0.000 1.017 166 F HN 0.305 nan 8.300 nan 0.000 0.483 167 H N -0.188 118.917 119.070 0.059 0.000 2.389 167 H HA -0.160 4.396 4.556 0.001 0.000 0.299 167 H C 2.226 177.591 175.328 0.062 0.000 1.081 167 H CA 1.758 57.865 56.048 0.099 0.000 1.345 167 H CB -0.566 29.265 29.762 0.115 0.000 1.393 167 H HN 0.405 nan 8.280 nan 0.000 0.520 168 Q N 0.204 120.086 119.800 0.137 0.000 2.079 168 Q HA -0.129 4.211 4.340 0.002 0.000 0.200 168 Q C 2.111 178.135 176.000 0.041 0.000 0.974 168 Q CA 1.402 57.248 55.803 0.070 0.000 0.840 168 Q CB -0.460 28.296 28.738 0.031 0.000 0.898 168 Q HN 0.385 nan 8.270 nan 0.000 0.430 169 L N 1.012 122.240 121.223 0.009 0.000 1.989 169 L HA -0.150 4.191 4.340 0.002 0.000 0.211 169 L C 2.260 179.151 176.870 0.035 0.000 1.071 169 L CA 1.713 56.551 54.840 -0.004 0.000 0.749 169 L CB -0.587 41.443 42.059 -0.048 0.000 0.890 169 L HN 0.344 nan 8.230 nan 0.000 0.431 170 L N -0.423 120.846 121.223 0.077 0.000 2.042 170 L HA -0.242 4.099 4.340 0.002 0.000 0.210 170 L C 2.399 179.367 176.870 0.162 0.000 1.076 170 L CA 1.339 56.265 54.840 0.143 0.000 0.749 170 L CB -0.839 41.295 42.059 0.124 0.000 0.893 170 L HN 0.380 nan 8.230 nan 0.000 0.432 171 N N -0.213 118.561 118.700 0.123 0.000 2.104 171 N HA -0.226 4.514 4.740 0.002 0.000 0.190 171 N C 1.854 177.448 175.510 0.140 0.000 1.024 171 N CA 1.325 54.460 53.050 0.142 0.000 0.853 171 N CB -0.178 38.377 38.487 0.113 0.000 1.008 171 N HN 0.279 nan 8.380 nan 0.000 0.424 172 E N 0.991 121.234 120.200 0.071 0.000 2.072 172 E HA 0.027 4.377 4.350 0.002 0.000 0.191 172 E C 2.006 178.590 176.600 -0.028 0.000 0.985 172 E CA 0.684 57.099 56.400 0.024 0.000 0.801 172 E CB -0.363 29.338 29.700 0.002 0.000 0.750 172 E HN 0.349 nan 8.360 nan 0.000 0.452 173 I N 0.102 120.628 120.570 -0.072 0.000 2.194 173 I HA -0.304 3.867 4.170 0.002 0.000 0.246 173 I C 2.174 178.126 176.117 -0.275 0.000 1.093 173 I CA 1.552 62.698 61.300 -0.257 0.000 1.355 173 I CB -0.431 37.300 38.000 -0.448 0.000 1.046 173 I HN 0.216 nan 8.210 nan 0.000 0.413 174 Y N 2.043 122.264 120.300 -0.132 0.000 2.145 174 Y HA -0.337 4.214 4.550 0.002 0.000 0.286 174 Y C 2.412 178.273 175.900 -0.065 0.000 1.145 174 Y CA 2.145 60.247 58.100 0.003 0.000 1.148 174 Y CB -0.522 38.017 38.460 0.132 0.000 0.981 174 Y HN 0.199 nan 8.280 nan 0.000 0.507 175 N N 0.096 118.750 118.700 -0.078 0.000 2.061 175 N HA -0.196 4.545 4.740 0.002 0.000 0.193 175 N C 1.731 177.128 175.510 -0.189 0.000 1.030 175 N CA 2.129 55.091 53.050 -0.147 0.000 0.856 175 N CB -0.633 37.842 38.487 -0.020 0.000 1.023 175 N HN 0.287 nan 8.380 nan 0.000 0.424 176 V N 0.653 120.471 119.914 -0.160 0.000 2.343 176 V HA -0.182 3.939 4.120 0.002 0.000 0.247 176 V C 2.577 178.563 176.094 -0.179 0.000 1.051 176 V CA 2.047 64.257 62.300 -0.151 0.000 1.036 176 V CB -0.626 31.114 31.823 -0.139 0.000 0.654 176 V HN 0.407 nan 8.190 nan 0.000 0.451 177 R N -0.445 119.913 120.500 -0.237 0.000 2.075 177 R HA -0.151 4.190 4.340 0.002 0.000 0.232 177 R C 2.376 178.544 176.300 -0.219 0.000 1.126 177 R CA 1.329 57.306 56.100 -0.205 0.000 0.963 177 R CB -0.170 30.017 30.300 -0.187 0.000 0.858 177 R HN 0.427 nan 8.270 nan 0.000 0.435 178 Q N 0.746 120.322 119.800 -0.373 0.000 2.119 178 Q HA -0.162 4.179 4.340 0.002 0.000 0.201 178 Q C 1.848 177.743 176.000 -0.176 0.000 0.972 178 Q CA 1.410 57.019 55.803 -0.323 0.000 0.847 178 Q CB -0.140 28.278 28.738 -0.533 0.000 0.903 178 Q HN 0.359 nan 8.270 nan 0.000 0.433 179 K N 1.293 121.592 120.400 -0.168 0.000 2.009 179 K HA -0.199 4.122 4.320 0.002 0.000 0.210 179 K C 2.111 178.668 176.600 -0.072 0.000 1.049 179 K CA 1.627 57.854 56.287 -0.100 0.000 0.929 179 K CB -0.051 32.392 32.500 -0.093 0.000 0.714 179 K HN -0.004 nan 8.250 nan 0.000 0.440 180 K N 0.516 120.871 120.400 -0.076 0.000 2.044 180 K HA -0.296 4.025 4.320 0.002 0.000 0.210 180 K C 2.306 178.888 176.600 -0.029 0.000 1.049 180 K CA 2.068 58.326 56.287 -0.048 0.000 0.927 180 K CB -0.128 32.342 32.500 -0.049 0.000 0.713 180 K HN 0.140 nan 8.250 nan 0.000 0.443 181 Q N 0.327 120.109 119.800 -0.031 0.000 2.050 181 Q HA -0.109 4.231 4.340 0.002 0.000 0.202 181 Q C 1.809 177.811 176.000 0.004 0.000 0.980 181 Q CA 2.098 57.902 55.803 0.003 0.000 0.840 181 Q CB -0.354 28.395 28.738 0.018 0.000 0.898 181 Q HN 0.440 nan 8.270 nan 0.000 0.424 182 A N -0.419 122.393 122.820 -0.012 0.000 1.972 182 A HA -0.161 4.159 4.320 0.002 0.000 0.219 182 A C 2.258 179.840 177.584 -0.003 0.000 1.169 182 A CA 1.975 54.010 52.037 -0.005 0.000 0.635 182 A CB -1.212 17.779 19.000 -0.014 0.000 0.810 182 A HN 0.651 nan 8.150 nan 0.000 0.446 183 T N -2.457 112.092 114.554 -0.008 0.000 2.951 183 T HA -0.091 4.260 4.350 0.002 0.000 0.268 183 T C 1.738 176.438 174.700 0.000 0.000 1.073 183 T CA 1.689 63.786 62.100 -0.006 0.000 1.134 183 T CB -0.176 68.686 68.868 -0.011 0.000 0.884 183 T HN 0.315 nan 8.240 nan 0.000 0.479 184 K N 1.564 121.966 120.400 0.004 0.000 2.365 184 K HA 0.146 4.467 4.320 0.002 0.000 0.199 184 K C 0.495 177.103 176.600 0.012 0.000 1.045 184 K CA 0.284 56.576 56.287 0.009 0.000 0.962 184 K CB -0.053 32.456 32.500 0.015 0.000 0.759 184 K HN 0.376 nan 8.250 nan 0.000 0.469 185 N N 0.000 118.708 118.700 0.013 0.000 1.763 185 N HA 0.000 4.741 4.740 0.002 0.000 0.220 185 N CA 0.000 53.059 53.050 0.016 0.000 0.885 185 N CB 0.000 38.500 38.487 0.021 0.000 1.341 185 N HN 0.000 nan 8.380 nan 0.000 0.667