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 1p5u_1_B DATA FIRST_RESID 1 DATA SEQUENCE ADLTASTTRT ATLVEPARIT LTYKEGAPIT IMDNGNIDTE LLVGTLTLGG DATA SEQUENCE YKTGTTSTSV NFTDAAGDPM YLTFTSQDGN NHQFTTKVIG KDSRDFDISP DATA SEQUENCE KVNGENLVGD DVVLATGSQD FFVRSIGSKG GKLAAGKYTD AVTVTVSNQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.584 177.584 0.000 0.000 1.274 1 A CA 0.000 52.037 52.037 0.000 0.000 0.836 1 A CB 0.000 19.000 19.000 0.000 0.000 0.831 2 D N 0.731 121.131 120.400 0.000 0.000 2.225 2 D HA 0.649 5.290 4.640 0.002 0.000 0.249 2 D C -0.749 175.551 176.300 0.000 0.000 1.052 2 D CA 0.383 54.383 54.000 0.000 0.000 0.909 2 D CB 1.449 42.249 40.800 0.000 0.000 1.186 2 D HN 0.417 nan 8.370 nan 0.000 0.431 3 L N 0.654 121.877 121.223 0.000 0.000 2.409 3 L HA 0.532 4.873 4.340 0.002 0.000 0.262 3 L C 0.027 176.897 176.870 0.000 0.000 0.992 3 L CA -0.577 54.263 54.840 0.000 0.000 0.817 3 L CB 2.556 44.615 42.059 0.000 0.000 1.350 3 L HN 0.265 nan 8.230 nan 0.000 0.411 4 T N 0.867 115.421 114.554 0.000 0.000 2.864 4 T HA 0.907 5.258 4.350 0.002 0.000 0.299 4 T C -1.635 173.065 174.700 0.000 0.000 1.166 4 T CA -0.164 61.936 62.100 0.000 0.000 1.007 4 T CB 2.092 70.960 68.868 0.000 0.000 1.219 4 T HN 0.843 nan 8.240 nan 0.000 0.506 5 A N 1.506 124.326 122.820 0.000 0.000 2.609 5 A HA 0.905 5.226 4.320 0.002 0.000 0.291 5 A C -0.855 176.729 177.584 0.000 0.000 1.096 5 A CA -0.443 51.594 52.037 0.000 0.000 0.684 5 A CB 1.374 20.374 19.000 0.000 0.000 1.282 5 A HN 1.509 nan 8.150 nan 0.000 0.412 6 S N -0.648 115.052 115.700 0.000 0.000 2.607 6 S HA 0.917 5.388 4.470 0.002 0.000 0.273 6 S C -0.640 173.960 174.600 0.000 0.000 1.148 6 S CA -0.230 57.970 58.200 0.000 0.000 0.833 6 S CB 1.758 64.958 63.200 0.000 0.000 1.130 6 S HN 1.935 nan 8.310 nan 0.000 0.470 7 T N 0.303 114.857 114.554 0.000 0.000 2.885 7 T HA 0.635 4.986 4.350 0.002 0.000 0.322 7 T C -1.727 172.973 174.700 0.000 0.000 1.387 7 T CA -0.286 61.814 62.100 0.000 0.000 1.041 7 T CB 1.851 70.719 68.868 0.000 0.000 1.287 7 T HN 0.762 nan 8.240 nan 0.000 0.491 8 T N 4.646 119.201 114.554 0.000 0.000 2.786 8 T HA 0.714 5.065 4.350 0.002 0.000 0.283 8 T C -0.596 174.104 174.700 0.000 0.000 0.992 8 T CA -0.869 61.231 62.100 0.000 0.000 0.954 8 T CB 0.858 69.727 68.868 0.000 0.000 0.934 8 T HN 0.369 nan 8.240 nan 0.000 0.440 9 R N 1.475 121.976 120.500 0.000 0.000 2.888 9 R HA 0.772 5.113 4.340 0.002 0.000 0.266 9 R C -0.607 175.694 176.300 0.000 0.000 1.020 9 R CA -0.821 55.279 56.100 0.000 0.000 0.963 9 R CB 1.779 32.079 30.300 0.000 0.000 1.197 9 R HN 0.522 nan 8.270 nan 0.000 0.481 10 T N 0.392 114.947 114.554 0.000 0.000 2.876 10 T HA 0.706 5.057 4.350 0.002 0.000 0.289 10 T C -0.902 173.798 174.700 0.000 0.000 1.014 10 T CA -0.582 61.519 62.100 0.001 0.000 0.986 10 T CB 2.001 70.870 68.868 0.001 0.000 1.021 10 T HN 0.617 nan 8.240 nan 0.000 0.458 11 A N 2.056 124.877 122.820 0.001 0.000 2.355 11 A HA 0.786 5.107 4.320 0.002 0.000 0.324 11 A C -0.099 177.485 177.584 0.001 0.000 1.117 11 A CA -0.707 51.331 52.037 0.000 0.000 0.785 11 A CB 1.021 20.022 19.000 0.000 0.000 1.254 11 A HN 0.683 nan 8.150 nan 0.000 0.453 12 T N 3.089 117.643 114.554 0.001 0.000 2.770 12 T HA 0.537 4.888 4.350 0.002 0.000 0.283 12 T C -0.381 174.319 174.700 0.001 0.000 0.988 12 T CA -0.102 61.999 62.100 0.001 0.000 0.957 12 T CB 0.201 69.069 68.868 0.001 0.000 0.930 12 T HN 0.438 nan 8.240 nan 0.000 0.443 13 L N 3.282 124.506 121.223 0.001 0.000 2.325 13 L HA 0.809 5.150 4.340 0.002 0.000 0.278 13 L C -0.397 176.474 176.870 0.002 0.000 1.023 13 L CA -1.173 53.668 54.840 0.001 0.000 0.811 13 L CB 1.884 43.943 42.059 0.001 0.000 1.249 13 L HN 0.320 nan 8.230 nan 0.000 0.431 14 V N 2.584 122.499 119.914 0.002 0.000 2.709 14 V HA 0.352 4.473 4.120 0.002 0.000 0.308 14 V C -0.666 175.430 176.094 0.003 0.000 1.062 14 V CA -0.350 61.952 62.300 0.003 0.000 0.901 14 V CB 2.425 34.250 31.823 0.002 0.000 1.003 14 V HN 0.810 nan 8.190 nan 0.000 0.425 15 E N 7.878 128.080 120.200 0.005 0.000 2.115 15 E HA 0.435 4.786 4.350 0.002 0.000 0.282 15 E C -2.391 174.213 176.600 0.007 0.000 0.987 15 E CA -1.653 54.750 56.400 0.005 0.000 0.797 15 E CB 1.620 31.325 29.700 0.008 0.000 1.086 15 E HN 0.590 nan 8.360 nan 0.000 0.397 16 P HA 0.120 nan 4.420 nan 0.000 0.275 16 P C -1.262 176.044 177.300 0.011 0.000 1.266 16 P CA -0.562 62.541 63.100 0.006 0.000 0.793 16 P CB 0.668 32.370 31.700 0.003 0.000 1.074 17 A N 1.438 124.265 122.820 0.012 0.000 2.341 17 A HA 0.400 4.721 4.320 0.002 0.000 0.326 17 A C 0.085 177.680 177.584 0.018 0.000 1.402 17 A CA -0.527 51.522 52.037 0.020 0.000 0.957 17 A CB -0.276 18.736 19.000 0.019 0.000 1.151 17 A HN 0.362 nan 8.150 nan 0.000 0.533 18 R N 2.357 122.868 120.500 0.019 0.000 2.346 18 R HA 0.614 4.955 4.340 0.002 0.000 0.311 18 R C -0.956 175.359 176.300 0.026 0.000 0.983 18 R CA -0.497 55.610 56.100 0.012 0.000 0.880 18 R CB 1.437 31.734 30.300 -0.004 0.000 1.100 18 R HN 0.532 nan 8.270 nan 0.000 0.453 19 I N 2.246 122.833 120.570 0.028 0.000 2.582 19 I HA 0.312 4.483 4.170 0.002 0.000 0.292 19 I C 0.267 176.405 176.117 0.034 0.000 1.066 19 I CA -0.502 60.827 61.300 0.049 0.000 1.053 19 I CB 2.021 40.050 38.000 0.048 0.000 1.241 19 I HN 0.707 nan 8.210 nan 0.000 0.421 20 T N 3.456 118.036 114.554 0.044 0.000 2.901 20 T HA 0.851 5.202 4.350 0.002 0.000 0.293 20 T C -1.098 173.644 174.700 0.071 0.000 1.084 20 T CA -0.829 61.296 62.100 0.042 0.000 1.008 20 T CB 2.585 71.467 68.868 0.023 0.000 1.170 20 T HN 0.365 nan 8.240 nan 0.000 0.509 21 L N 0.722 121.990 121.223 0.076 0.000 2.493 21 L HA 0.686 5.027 4.340 0.002 0.000 0.265 21 L C -0.950 175.992 176.870 0.118 0.000 0.954 21 L CA -0.041 54.867 54.840 0.115 0.000 0.844 21 L CB 2.446 44.574 42.059 0.114 0.000 1.302 21 L HN 0.992 nan 8.230 nan 0.000 0.405 22 T N 3.798 118.432 114.554 0.134 0.000 2.829 22 T HA 0.456 4.807 4.350 0.002 0.000 0.280 22 T C -1.683 173.139 174.700 0.204 0.000 0.999 22 T CA -0.122 62.057 62.100 0.132 0.000 0.983 22 T CB 0.948 69.862 68.868 0.077 0.000 0.968 22 T HN 0.400 nan 8.240 nan 0.000 0.446 23 Y N 2.775 123.119 120.300 0.074 0.000 2.350 23 Y HA 0.547 5.098 4.550 0.001 0.000 0.338 23 Y C -0.328 175.614 175.900 0.070 0.000 0.961 23 Y CA -1.174 56.975 58.100 0.083 0.000 1.100 23 Y CB 1.126 39.646 38.460 0.099 0.000 1.179 23 Y HN 0.465 nan 8.280 nan 0.000 0.454 24 K N 5.948 126.041 120.400 -0.512 0.000 2.425 24 K HA 0.248 4.569 4.320 0.002 0.000 0.259 24 K C -0.600 175.602 176.600 -0.662 0.000 0.978 24 K CA -0.484 55.562 56.287 -0.402 0.000 0.883 24 K CB 0.822 33.219 32.500 -0.173 0.000 1.110 24 K HN 0.856 nan 8.250 nan 0.000 0.436 25 E N 2.017 121.920 120.200 -0.495 0.000 2.437 25 E HA 0.037 4.388 4.350 0.002 0.000 0.263 25 E C 0.180 176.689 176.600 -0.151 0.000 1.030 25 E CA 0.108 56.332 56.400 -0.293 0.000 0.934 25 E CB 0.681 30.361 29.700 -0.032 0.000 0.943 25 E HN 0.777 nan 8.360 nan 0.000 0.444 26 G N 1.336 110.094 108.800 -0.069 0.000 2.531 26 G HA2 0.525 4.486 3.960 0.002 0.000 0.281 26 G HA3 0.525 4.486 3.960 0.002 0.000 0.281 26 G C -0.718 174.172 174.900 -0.017 0.000 1.382 26 G CA -0.090 44.991 45.100 -0.031 0.000 1.045 26 G HN 0.684 nan 8.290 nan 0.000 0.533 27 A N 0.197 123.006 122.820 -0.020 0.000 2.366 27 A HA 0.615 4.936 4.320 0.002 0.000 0.249 27 A C -1.563 176.006 177.584 -0.024 0.000 1.084 27 A CA -0.790 51.234 52.037 -0.020 0.000 0.794 27 A CB -0.332 18.652 19.000 -0.027 0.000 1.034 27 A HN 0.540 nan 8.150 nan 0.000 0.491 28 P HA 0.225 nan 4.420 nan 0.000 0.269 28 P C -0.864 176.402 177.300 -0.058 0.000 1.217 28 P CA 0.244 63.329 63.100 -0.024 0.000 0.783 28 P CB 0.360 32.054 31.700 -0.010 0.000 0.898 29 I N 1.109 121.626 120.570 -0.088 0.000 2.339 29 I HA 0.161 4.332 4.170 0.002 0.000 0.290 29 I C 1.089 177.128 176.117 -0.131 0.000 0.994 29 I CA -0.460 60.755 61.300 -0.143 0.000 1.191 29 I CB 1.429 39.281 38.000 -0.246 0.000 1.343 29 I HN 0.339 nan 8.210 nan 0.000 0.458 30 T N 6.184 120.671 114.554 -0.112 0.000 2.856 30 T HA 0.515 4.866 4.350 0.002 0.000 0.292 30 T C -0.120 174.514 174.700 -0.110 0.000 0.980 30 T CA -0.516 61.529 62.100 -0.091 0.000 1.091 30 T CB 0.586 69.415 68.868 -0.065 0.000 0.936 30 T HN 0.321 nan 8.240 nan 0.000 0.503 31 I N 4.700 125.213 120.570 -0.095 0.000 2.441 31 I HA 0.212 4.383 4.170 0.002 0.000 0.287 31 I C 0.943 177.018 176.117 -0.070 0.000 1.049 31 I CA -0.554 60.690 61.300 -0.094 0.000 1.381 31 I CB 0.999 38.954 38.000 -0.076 0.000 1.409 31 I HN 0.597 nan 8.210 nan 0.000 0.523 32 M N 3.265 122.823 119.600 -0.070 0.000 2.219 32 M HA 0.203 4.684 4.480 0.002 0.000 0.280 32 M C 1.663 177.938 176.300 -0.041 0.000 1.189 32 M CA 0.257 55.525 55.300 -0.053 0.000 1.010 32 M CB 0.279 32.846 32.600 -0.054 0.000 1.422 32 M HN 0.736 nan 8.290 nan 0.000 0.504 33 D N 0.871 121.251 120.400 -0.033 0.000 2.149 33 D HA -0.209 4.432 4.640 0.002 0.000 0.194 33 D C 1.169 177.456 176.300 -0.023 0.000 1.001 33 D CA 2.184 56.168 54.000 -0.025 0.000 0.849 33 D CB -1.103 nan 40.800 nan 0.000 0.939 33 D HN 0.816 nan 8.370 nan 0.000 0.449 34 N N -1.356 117.330 118.700 -0.025 0.000 2.398 34 N HA 0.319 5.060 4.740 0.002 0.000 0.188 34 N C 1.584 177.081 175.510 -0.022 0.000 1.122 34 N CA 1.243 54.281 53.050 -0.020 0.000 0.866 34 N CB 0.547 39.024 38.487 -0.018 0.000 0.970 34 N HN 0.891 nan 8.380 nan 0.000 0.462 35 G N -0.842 107.940 108.800 -0.031 0.000 2.176 35 G HA2 -0.254 3.707 3.960 0.002 0.000 0.232 35 G HA3 -0.254 3.707 3.960 0.002 0.000 0.232 35 G C -0.369 174.503 174.900 -0.048 0.000 0.986 35 G CA -0.232 44.847 45.100 -0.035 0.000 0.643 35 G HN 0.428 nan 8.290 nan 0.000 0.522 36 N N 0.705 119.374 118.700 -0.052 0.000 2.493 36 N HA 0.600 5.341 4.740 0.002 0.000 0.275 36 N C 0.847 176.293 175.510 -0.105 0.000 1.186 36 N CA 0.116 53.124 53.050 -0.068 0.000 0.978 36 N CB 1.251 39.705 38.487 -0.056 0.000 1.184 36 N HN 0.745 nan 8.380 nan 0.000 0.487 37 I N -2.136 118.343 120.570 -0.151 0.000 2.677 37 I HA 0.414 4.585 4.170 0.002 0.000 0.305 37 I C 0.221 176.245 176.117 -0.156 0.000 0.988 37 I CA -0.773 60.409 61.300 -0.197 0.000 1.260 37 I CB 1.035 38.833 38.000 -0.337 0.000 1.410 37 I HN 0.168 nan 8.210 nan 0.000 0.523 38 D N 2.549 122.861 120.400 -0.147 0.000 2.339 38 D HA 0.207 4.848 4.640 0.002 0.000 0.245 38 D C -0.401 175.835 176.300 -0.107 0.000 1.115 38 D CA 0.073 54.010 54.000 -0.106 0.000 0.917 38 D CB 1.524 42.271 40.800 -0.088 0.000 1.192 38 D HN 0.722 nan 8.370 nan 0.000 0.428 39 T N 1.418 115.929 114.554 -0.072 0.000 2.918 39 T HA 0.169 4.520 4.350 0.002 0.000 0.283 39 T C -0.081 174.596 174.700 -0.039 0.000 1.001 39 T CA -0.176 61.893 62.100 -0.052 0.000 1.041 39 T CB 0.374 69.223 68.868 -0.033 0.000 1.028 39 T HN 0.451 nan 8.240 nan 0.000 0.511 40 E N 0.317 120.506 120.200 -0.018 0.000 3.170 40 E HA -0.167 4.184 4.350 0.002 0.000 0.284 40 E C -0.150 176.436 176.600 -0.023 0.000 0.967 40 E CA 0.386 56.781 56.400 -0.009 0.000 0.919 40 E CB -1.924 27.769 29.700 -0.011 0.000 1.469 40 E HN 0.619 nan 8.360 nan 0.000 0.444 41 L N 0.656 121.855 121.223 -0.040 0.000 2.461 41 L HA 0.086 4.427 4.340 0.002 0.000 0.272 41 L C 1.007 177.868 176.870 -0.015 0.000 1.197 41 L CA -0.417 54.394 54.840 -0.048 0.000 0.836 41 L CB 0.075 42.081 42.059 -0.087 0.000 1.105 41 L HN 0.035 nan 8.230 nan 0.000 0.477 42 L N 3.581 124.798 121.223 -0.010 0.000 2.363 42 L HA 0.114 4.455 4.340 0.002 0.000 0.286 42 L C 0.649 177.539 176.870 0.033 0.000 1.106 42 L CA 0.489 55.348 54.840 0.032 0.000 0.859 42 L CB 0.965 43.037 42.059 0.022 0.000 1.223 42 L HN 0.424 nan 8.230 nan 0.000 0.446 43 V N 4.395 124.345 119.914 0.059 0.000 2.407 43 V HA 0.303 4.424 4.120 0.002 0.000 0.245 43 V C 1.239 177.399 176.094 0.110 0.000 1.041 43 V CA 1.300 63.629 62.300 0.049 0.000 1.040 43 V CB -0.676 31.162 31.823 0.026 0.000 0.671 43 V HN 0.911 nan 8.190 nan 0.000 0.455 44 G N -1.687 107.213 108.800 0.166 0.000 2.506 44 G HA2 0.505 4.466 3.960 0.002 0.000 0.292 44 G HA3 0.505 4.466 3.960 0.002 0.000 0.292 44 G C -1.383 173.590 174.900 0.122 0.000 1.425 44 G CA -0.298 44.824 45.100 0.036 0.000 0.788 44 G HN -0.089 nan 8.290 nan 0.000 0.490 45 T N 0.898 115.424 114.554 -0.047 0.000 2.809 45 T HA 0.579 4.930 4.350 0.002 0.000 0.284 45 T C -0.319 174.399 174.700 0.030 0.000 0.992 45 T CA -0.224 61.884 62.100 0.013 0.000 0.957 45 T CB 1.123 70.014 68.868 0.038 0.000 0.942 45 T HN 0.388 nan 8.240 nan 0.000 0.439 46 L N 3.065 124.349 121.223 0.102 0.000 2.282 46 L HA 0.522 4.863 4.340 0.002 0.000 0.288 46 L C 0.267 177.213 176.870 0.127 0.000 1.033 46 L CA -0.519 54.459 54.840 0.231 0.000 0.807 46 L CB 1.491 43.758 42.059 0.346 0.000 1.209 46 L HN 0.574 nan 8.230 nan 0.000 0.423 47 T N 4.319 118.951 114.554 0.130 0.000 2.791 47 T HA 0.434 4.785 4.350 0.002 0.000 0.288 47 T C -0.577 174.213 174.700 0.150 0.000 0.999 47 T CA -0.366 61.781 62.100 0.077 0.000 0.952 47 T CB 1.235 70.119 68.868 0.026 0.000 0.938 47 T HN 0.183 nan 8.240 nan 0.000 0.444 48 L N 3.811 125.158 121.223 0.207 0.000 2.307 48 L HA 0.840 5.181 4.340 0.002 0.000 0.282 48 L C 0.331 177.343 176.870 0.236 0.000 1.051 48 L CA 0.395 55.396 54.840 0.269 0.000 0.804 48 L CB 0.711 43.010 42.059 0.400 0.000 1.197 48 L HN 0.752 nan 8.230 nan 0.000 0.431 49 G N 1.242 110.121 108.800 0.131 0.000 2.921 49 G HA2 0.532 4.493 3.960 0.002 0.000 0.291 49 G HA3 0.532 4.493 3.960 0.002 0.000 0.291 49 G C 0.254 175.068 174.900 -0.143 0.000 1.370 49 G CA -0.218 44.816 45.100 -0.109 0.000 0.847 49 G HN 1.287 nan 8.290 nan 0.000 0.532 50 G N -1.707 106.925 108.800 -0.280 0.000 2.267 50 G HA2 -0.179 3.782 3.960 0.002 0.000 0.257 50 G HA3 -0.179 3.782 3.960 0.002 0.000 0.257 50 G C 0.590 175.396 174.900 -0.156 0.000 0.998 50 G CA 1.331 46.332 45.100 -0.164 0.000 0.620 50 G HN 1.909 nan 8.290 nan 0.000 0.529 51 Y N 0.532 120.837 120.300 0.009 0.000 2.357 51 Y HA 0.689 5.240 4.550 0.001 0.000 0.340 51 Y C 0.734 176.638 175.900 0.007 0.000 1.260 51 Y CA -1.222 56.883 58.100 0.009 0.000 1.425 51 Y CB 0.575 39.045 38.460 0.016 0.000 1.326 51 Y HN 0.270 nan 8.280 nan 0.000 0.580 52 K N 1.355 121.895 120.400 0.233 0.000 2.298 52 K HA 0.143 4.464 4.320 0.002 0.000 0.280 52 K C -0.486 176.253 176.600 0.232 0.000 1.032 52 K CA -0.302 56.075 56.287 0.150 0.000 0.958 52 K CB 0.382 32.939 32.500 0.095 0.000 0.978 52 K HN 0.899 nan 8.250 nan 0.000 0.472 53 T N 2.756 117.401 114.554 0.153 0.000 2.849 53 T HA 0.117 4.468 4.350 0.002 0.000 0.289 53 T C 1.060 175.822 174.700 0.103 0.000 1.010 53 T CA 1.195 63.382 62.100 0.145 0.000 1.161 53 T CB 0.387 69.303 68.868 0.079 0.000 0.989 53 T HN 0.923 nan 8.240 nan 0.000 0.523 54 G N 2.898 111.752 108.800 0.089 0.000 2.253 54 G HA2 -0.220 3.740 3.960 0.002 0.000 0.209 54 G HA3 -0.220 3.740 3.960 0.002 0.000 0.209 54 G C 0.370 175.282 174.900 0.020 0.000 0.997 54 G CA -0.192 44.936 45.100 0.047 0.000 0.640 54 G HN 0.829 nan 8.290 nan 0.000 0.496 55 T N 2.569 117.132 114.554 0.015 0.000 2.934 55 T HA 0.456 4.807 4.350 0.002 0.000 0.306 55 T C 0.927 175.552 174.700 -0.126 0.000 1.042 55 T CA 1.236 63.289 62.100 -0.078 0.000 1.145 55 T CB 1.028 69.779 68.868 -0.195 0.000 0.982 55 T HN 1.032 nan 8.240 nan 0.000 0.544 56 T N -0.915 113.585 114.554 -0.090 0.000 2.948 56 T HA 0.432 4.783 4.350 0.002 0.000 0.285 56 T C 1.574 176.251 174.700 -0.039 0.000 1.019 56 T CA -0.399 61.670 62.100 -0.052 0.000 1.013 56 T CB 1.457 70.314 68.868 -0.019 0.000 1.117 56 T HN 0.422 nan 8.240 nan 0.000 0.533 57 S N 0.060 115.770 115.700 0.016 0.000 2.428 57 S HA -0.110 4.361 4.470 0.002 0.000 0.230 57 S C 2.026 176.645 174.600 0.031 0.000 1.014 57 S CA 1.159 59.403 58.200 0.073 0.000 0.957 57 S CB -1.413 61.863 63.200 0.126 0.000 0.784 57 S HN 1.010 nan 8.310 nan 0.000 0.499 58 T N -0.636 113.924 114.554 0.009 0.000 2.995 58 T HA 0.106 4.457 4.350 0.002 0.000 0.269 58 T C 1.676 176.361 174.700 -0.024 0.000 1.091 58 T CA 1.064 63.160 62.100 -0.007 0.000 1.128 58 T CB -0.626 68.238 68.868 -0.006 0.000 0.891 58 T HN 0.322 nan 8.240 nan 0.000 0.492 59 S N 0.594 116.275 115.700 -0.032 0.000 2.607 59 S HA 0.230 4.701 4.470 0.002 0.000 0.224 59 S C 0.438 174.997 174.600 -0.068 0.000 0.969 59 S CA -0.158 58.014 58.200 -0.047 0.000 0.927 59 S CB -0.163 63.007 63.200 -0.051 0.000 0.772 59 S HN 0.413 nan 8.310 nan 0.000 0.533 60 V N 2.886 122.758 119.914 -0.069 0.000 2.417 60 V HA 0.491 4.612 4.120 0.002 0.000 0.291 60 V C -0.444 175.575 176.094 -0.125 0.000 1.024 60 V CA -0.899 61.329 62.300 -0.120 0.000 0.861 60 V CB 1.640 33.412 31.823 -0.085 0.000 0.985 60 V HN 0.138 nan 8.190 nan 0.000 0.436 61 N N 3.657 122.241 118.700 -0.193 0.000 2.461 61 N HA 0.491 5.232 4.740 0.002 0.000 0.284 61 N C -1.474 173.917 175.510 -0.199 0.000 1.049 61 N CA -0.440 52.537 53.050 -0.122 0.000 0.889 61 N CB 1.131 39.567 38.487 -0.084 0.000 1.365 61 N HN 0.374 nan 8.380 nan 0.000 0.499 62 F N 1.616 121.489 119.950 -0.128 0.000 2.405 62 F HA 0.402 4.930 4.527 0.001 0.000 0.355 62 F C 1.077 176.817 175.800 -0.100 0.000 1.121 62 F CA -0.258 57.673 58.000 -0.116 0.000 1.112 62 F CB 1.398 40.316 39.000 -0.136 0.000 1.126 62 F HN 0.291 nan 8.300 nan 0.000 0.481 63 T N -0.264 114.319 114.554 0.048 0.000 2.916 63 T HA 0.785 5.136 4.350 0.002 0.000 0.292 63 T C -1.133 173.555 174.700 -0.021 0.000 1.055 63 T CA -0.850 61.251 62.100 0.002 0.000 1.009 63 T CB 2.523 71.374 68.868 -0.029 0.000 1.118 63 T HN 0.482 nan 8.240 nan 0.000 0.497 64 D N 0.079 120.454 120.400 -0.042 0.000 2.652 64 D HA 0.596 5.237 4.640 0.002 0.000 0.285 64 D C 1.215 177.476 176.300 -0.065 0.000 1.173 64 D CA -0.551 53.405 54.000 -0.072 0.000 0.981 64 D CB 0.865 41.591 40.800 -0.123 0.000 1.440 64 D HN 0.659 nan 8.370 nan 0.000 0.485 65 A N -0.052 122.722 122.820 -0.076 0.000 1.930 65 A HA 0.180 4.501 4.320 0.002 0.000 0.217 65 A C 2.079 179.633 177.584 -0.051 0.000 1.175 65 A CA 2.381 54.382 52.037 -0.060 0.000 0.627 65 A CB -1.259 17.704 19.000 -0.061 0.000 0.815 65 A HN 0.733 nan 8.150 nan 0.000 0.443 66 A N -1.428 121.357 122.820 -0.060 0.000 1.969 66 A HA 0.302 4.623 4.320 0.002 0.000 0.218 66 A C 2.122 179.693 177.584 -0.021 0.000 1.169 66 A CA 1.612 53.625 52.037 -0.040 0.000 0.635 66 A CB -1.183 17.790 19.000 -0.045 0.000 0.810 66 A HN 1.940 nan 8.150 nan 0.000 0.445 67 G N -0.399 108.387 108.800 -0.023 0.000 2.179 67 G HA2 -0.273 3.688 3.960 0.002 0.000 0.257 67 G HA3 -0.273 3.688 3.960 0.002 0.000 0.257 67 G C -0.102 174.801 174.900 0.005 0.000 1.010 67 G CA 0.499 45.591 45.100 -0.014 0.000 0.736 67 G HN 0.599 nan 8.290 nan 0.000 0.513 68 D N 1.021 121.438 120.400 0.028 0.000 2.358 68 D HA 0.392 5.032 4.640 0.002 0.000 0.258 68 D C -1.857 174.473 176.300 0.049 0.000 1.223 68 D CA -1.529 52.517 54.000 0.077 0.000 0.886 68 D CB 0.822 41.711 40.800 0.148 0.000 1.120 68 D HN 0.154 nan 8.370 nan 0.000 0.482 69 P HA 0.034 nan 4.420 nan 0.000 0.264 69 P C 0.284 177.436 177.300 -0.247 0.000 1.193 69 P CA 0.346 63.402 63.100 -0.074 0.000 0.763 69 P CB 0.381 32.052 31.700 -0.049 0.000 0.810 70 M N -0.591 118.808 119.600 -0.336 0.000 2.990 70 M HA -0.250 4.231 4.480 0.002 0.000 0.206 70 M C -0.810 175.016 176.300 -0.791 0.000 0.594 70 M CA 1.426 56.362 55.300 -0.606 0.000 0.787 70 M CB -2.005 30.084 32.600 -0.850 0.000 2.812 70 M HN 0.324 nan 8.290 nan 0.000 0.300 71 Y N 0.205 120.504 120.300 -0.002 0.000 2.512 71 Y HA 0.761 5.312 4.550 0.002 0.000 0.348 71 Y C -0.080 175.812 175.900 -0.014 0.000 0.990 71 Y CA -1.257 56.846 58.100 0.004 0.000 1.033 71 Y CB 1.311 39.783 38.460 0.021 0.000 1.259 71 Y HN -0.041 nan 8.280 nan 0.000 0.461 72 L N 2.542 123.854 121.223 0.148 0.000 2.295 72 L HA 0.544 4.884 4.340 0.002 0.000 0.285 72 L C -0.447 176.435 176.870 0.019 0.000 1.035 72 L CA -0.472 54.384 54.840 0.027 0.000 0.806 72 L CB 1.515 43.578 42.059 0.005 0.000 1.214 72 L HN 0.669 nan 8.230 nan 0.000 0.426 73 T N 2.825 117.297 114.554 -0.137 0.000 2.771 73 T HA 0.518 4.869 4.350 0.002 0.000 0.281 73 T C -0.545 173.916 174.700 -0.398 0.000 0.982 73 T CA -0.266 61.742 62.100 -0.154 0.000 0.978 73 T CB 0.532 69.343 68.868 -0.094 0.000 0.930 73 T HN 0.069 nan 8.240 nan 0.000 0.447 74 F N 1.901 121.588 119.950 -0.437 0.000 2.421 74 F HA 0.527 5.055 4.527 0.001 0.000 0.337 74 F C 0.978 176.678 175.800 -0.166 0.000 1.105 74 F CA -0.607 57.142 58.000 -0.419 0.000 1.049 74 F CB 1.784 40.256 39.000 -0.880 0.000 1.139 74 F HN 0.365 nan 8.300 nan 0.000 0.479 75 T N 1.673 116.310 114.554 0.139 0.000 2.861 75 T HA 0.366 4.717 4.350 0.002 0.000 0.287 75 T C -0.430 174.267 174.700 -0.005 0.000 1.003 75 T CA -0.993 61.176 62.100 0.114 0.000 0.977 75 T CB 1.346 70.212 68.868 -0.003 0.000 0.996 75 T HN 0.617 nan 8.240 nan 0.000 0.448 76 S N 2.850 118.400 115.700 -0.249 0.000 2.569 76 S HA 0.074 4.545 4.470 0.002 0.000 0.274 76 S C 0.620 175.082 174.600 -0.230 0.000 1.353 76 S CA -0.474 57.371 58.200 -0.592 0.000 1.023 76 S CB 0.563 63.489 63.200 -0.456 0.000 0.876 76 S HN 0.725 nan 8.310 nan 0.000 0.540 77 Q N 0.375 120.056 119.800 -0.198 0.000 2.204 77 Q HA 0.072 4.413 4.340 0.002 0.000 0.209 77 Q C -0.150 175.815 176.000 -0.059 0.000 0.861 77 Q CA 0.070 55.821 55.803 -0.087 0.000 0.971 77 Q CB 0.137 28.845 28.738 -0.050 0.000 1.095 77 Q HN 0.906 nan 8.270 nan 0.000 0.486 78 D N -1.724 118.641 120.400 -0.060 0.000 2.398 78 D HA 0.108 4.749 4.640 0.002 0.000 0.210 78 D C 1.225 177.521 176.300 -0.007 0.000 1.094 78 D CA 0.590 54.577 54.000 -0.023 0.000 0.839 78 D CB 0.487 41.282 40.800 -0.008 0.000 0.963 78 D HN 0.208 nan 8.370 nan 0.000 0.506 79 G N 0.936 109.724 108.800 -0.020 0.000 2.213 79 G HA2 -0.316 3.645 3.960 0.002 0.000 0.236 79 G HA3 -0.316 3.645 3.960 0.002 0.000 0.236 79 G C 1.025 175.907 174.900 -0.031 0.000 0.991 79 G CA 0.176 45.264 45.100 -0.021 0.000 0.629 79 G HN 0.335 nan 8.290 nan 0.000 0.517 80 N N 1.075 119.760 118.700 -0.025 0.000 2.412 80 N HA 0.037 4.778 4.740 0.002 0.000 0.184 80 N C 0.999 176.375 175.510 -0.224 0.000 1.101 80 N CA 0.757 53.748 53.050 -0.100 0.000 0.881 80 N CB -0.280 38.193 38.487 -0.024 0.000 0.969 80 N HN 0.734 nan 8.380 nan 0.000 0.459 81 N N 0.886 119.513 118.700 -0.122 0.000 2.740 81 N HA -0.206 4.535 4.740 0.002 0.000 0.248 81 N C -1.212 174.221 175.510 -0.130 0.000 1.062 81 N CA 0.179 53.166 53.050 -0.104 0.000 0.704 81 N CB -1.248 37.180 38.487 -0.097 0.000 0.968 81 N HN 0.442 nan 8.380 nan 0.000 0.547 82 H N 0.993 120.102 119.070 0.065 0.000 2.803 82 H HA 0.229 4.786 4.556 0.002 0.000 0.330 82 H C 0.163 175.668 175.328 0.294 0.000 1.057 82 H CA 0.609 56.768 56.048 0.184 0.000 1.458 82 H CB 0.760 30.674 29.762 0.253 0.000 1.470 82 H HN 0.227 nan 8.280 nan 0.000 0.560 83 Q N 2.791 122.813 119.800 0.370 0.000 2.397 83 Q HA 0.421 4.762 4.340 0.002 0.000 0.275 83 Q C -1.156 175.034 176.000 0.316 0.000 1.090 83 Q CA -0.993 54.980 55.803 0.284 0.000 0.809 83 Q CB 2.707 31.516 28.738 0.119 0.000 1.362 83 Q HN 0.594 nan 8.270 nan 0.000 0.431 84 F N -1.824 118.228 119.950 0.169 0.000 2.620 84 F HA 0.826 5.354 4.527 0.001 0.000 0.320 84 F C -0.421 175.453 175.800 0.124 0.000 1.069 84 F CA -0.976 57.069 58.000 0.076 0.000 0.953 84 F CB 1.352 40.334 39.000 -0.030 0.000 1.322 84 F HN 0.424 nan 8.300 nan 0.000 0.479 85 T N -1.037 113.654 114.554 0.228 0.000 2.940 85 T HA 0.839 5.190 4.350 0.002 0.000 0.288 85 T C -0.485 174.373 174.700 0.263 0.000 1.033 85 T CA -0.306 61.877 62.100 0.139 0.000 1.033 85 T CB 1.654 70.493 68.868 -0.047 0.000 1.079 85 T HN 1.081 nan 8.240 nan 0.000 0.496 86 T N -1.534 113.184 114.554 0.274 0.000 2.864 86 T HA 0.751 5.102 4.350 0.002 0.000 0.299 86 T C -1.088 173.788 174.700 0.294 0.000 1.166 86 T CA -1.218 61.047 62.100 0.276 0.000 1.007 86 T CB 1.915 70.969 68.868 0.309 0.000 1.219 86 T HN 1.050 nan 8.240 nan 0.000 0.506 87 K N -0.126 120.411 120.400 0.229 0.000 2.350 87 K HA 0.800 5.121 4.320 0.002 0.000 0.241 87 K C -1.520 175.120 176.600 0.067 0.000 0.994 87 K CA -1.131 55.258 56.287 0.171 0.000 0.839 87 K CB 2.203 34.818 32.500 0.192 0.000 1.244 87 K HN 0.382 nan 8.250 nan 0.000 0.443 88 V N 2.889 122.781 119.914 -0.037 0.000 2.376 88 V HA 0.417 4.538 4.120 0.002 0.000 0.287 88 V C -0.308 175.766 176.094 -0.034 0.000 1.015 88 V CA -0.639 61.581 62.300 -0.134 0.000 0.834 88 V CB 0.463 31.995 31.823 -0.485 0.000 1.001 88 V HN 0.808 nan 8.190 nan 0.000 0.428 89 I N 1.802 122.460 120.570 0.146 0.000 2.934 89 I HA 1.093 5.264 4.170 0.002 0.000 0.306 89 I C 0.169 176.564 176.117 0.463 0.000 1.110 89 I CA -0.590 60.867 61.300 0.262 0.000 1.019 89 I CB 2.542 40.666 38.000 0.207 0.000 1.227 89 I HN 0.596 nan 8.210 nan 0.000 0.434 90 G N 2.354 111.415 108.800 0.434 0.000 2.921 90 G HA2 0.606 4.567 3.960 0.002 0.000 0.291 90 G HA3 0.606 4.567 3.960 0.002 0.000 0.291 90 G C -1.641 173.411 174.900 0.254 0.000 1.370 90 G CA -0.737 44.575 45.100 0.354 0.000 0.847 90 G HN 0.451 nan 8.290 nan 0.000 0.532 91 K N 0.987 121.494 120.400 0.178 0.000 2.270 91 K HA 0.411 4.732 4.320 0.002 0.000 0.255 91 K C -0.565 176.078 176.600 0.071 0.000 0.936 91 K CA -0.632 55.730 56.287 0.125 0.000 0.809 91 K CB 2.102 34.664 32.500 0.103 0.000 1.131 91 K HN 0.797 nan 8.250 nan 0.000 0.427 92 D N -0.337 120.109 120.400 0.077 0.000 2.478 92 D HA 0.035 4.676 4.640 0.002 0.000 0.274 92 D C 0.902 177.195 176.300 -0.011 0.000 1.234 92 D CA -0.265 53.762 54.000 0.044 0.000 1.069 92 D CB 0.138 40.990 40.800 0.086 0.000 1.113 92 D HN 0.308 nan 8.370 nan 0.000 0.571 93 S N -2.187 113.502 115.700 -0.019 0.000 2.423 93 S HA -0.113 4.358 4.470 0.002 0.000 0.231 93 S C 2.078 176.614 174.600 -0.106 0.000 1.014 93 S CA 1.099 59.272 58.200 -0.044 0.000 0.965 93 S CB -0.977 62.209 63.200 -0.023 0.000 0.785 93 S HN 0.716 nan 8.310 nan 0.000 0.495 94 R N 0.856 121.251 120.500 -0.176 0.000 2.319 94 R HA 0.249 4.590 4.340 0.002 0.000 0.204 94 R C 0.902 176.863 176.300 -0.564 0.000 0.954 94 R CA 0.966 56.834 56.100 -0.386 0.000 1.066 94 R CB -1.656 28.342 30.300 -0.504 0.000 0.991 94 R HN 0.578 nan 8.270 nan 0.000 0.486 95 D N -2.919 117.296 120.400 -0.308 0.000 3.090 95 D HA -0.161 4.480 4.640 0.002 0.000 0.215 95 D C -0.687 175.527 176.300 -0.143 0.000 1.140 95 D CA 0.871 54.748 54.000 -0.206 0.000 0.937 95 D CB -2.189 38.501 40.800 -0.183 0.000 1.108 95 D HN 0.648 nan 8.370 nan 0.000 0.420 96 F N 0.764 120.733 119.950 0.031 0.000 2.382 96 F HA 0.271 4.798 4.527 0.001 0.000 0.331 96 F C 1.468 177.299 175.800 0.052 0.000 1.121 96 F CA -0.994 57.027 58.000 0.036 0.000 1.183 96 F CB 0.541 39.560 39.000 0.032 0.000 1.207 96 F HN -0.175 nan 8.300 nan 0.000 0.555 97 D N 2.871 123.440 120.400 0.282 0.000 2.424 97 D HA 0.309 4.950 4.640 0.002 0.000 0.244 97 D C -0.081 176.327 176.300 0.180 0.000 1.134 97 D CA 0.512 54.627 54.000 0.191 0.000 0.881 97 D CB 0.983 41.869 40.800 0.143 0.000 1.191 97 D HN 0.384 nan 8.370 nan 0.000 0.445 98 I N -1.994 118.687 120.570 0.186 0.000 3.264 98 I HA 0.672 4.843 4.170 0.002 0.000 0.315 98 I C -0.630 175.610 176.117 0.206 0.000 1.154 98 I CA -0.943 60.464 61.300 0.178 0.000 0.962 98 I CB 2.329 40.442 38.000 0.188 0.000 1.265 98 I HN 0.260 nan 8.210 nan 0.000 0.463 99 S N 0.650 116.451 115.700 0.170 0.000 2.556 99 S HA 0.744 5.215 4.470 0.002 0.000 0.271 99 S C -3.073 171.562 174.600 0.057 0.000 1.135 99 S CA -1.171 57.097 58.200 0.113 0.000 0.858 99 S CB 1.906 65.123 63.200 0.028 0.000 1.114 99 S HN 0.706 nan 8.310 nan 0.000 0.468 100 P HA 0.358 nan 4.420 nan 0.000 0.279 100 P C -0.990 176.277 177.300 -0.056 0.000 1.276 100 P CA -0.660 62.378 63.100 -0.103 0.000 0.801 100 P CB 0.597 32.129 31.700 -0.280 0.000 1.127 101 K N -0.148 120.238 120.400 -0.023 0.000 2.326 101 K HA 0.342 4.663 4.320 0.002 0.000 0.275 101 K C -0.567 176.038 176.600 0.008 0.000 1.018 101 K CA -0.258 56.014 56.287 -0.026 0.000 0.962 101 K CB 0.334 32.817 32.500 -0.028 0.000 0.953 101 K HN 0.193 nan 8.250 nan 0.000 0.475 102 V N 4.094 123.985 119.914 -0.038 0.000 2.525 102 V HA 0.102 4.223 4.120 0.002 0.000 0.299 102 V C -0.198 175.866 176.094 -0.050 0.000 1.034 102 V CA -1.008 61.278 62.300 -0.023 0.000 0.863 102 V CB 1.408 33.176 31.823 -0.092 0.000 0.999 102 V HN 0.882 nan 8.190 nan 0.000 0.423 103 N N 3.995 122.684 118.700 -0.018 0.000 2.716 103 N HA -0.231 4.510 4.740 0.002 0.000 0.250 103 N C 1.195 176.681 175.510 -0.039 0.000 1.033 103 N CA 1.602 54.634 53.050 -0.029 0.000 0.727 103 N CB -0.846 37.623 38.487 -0.030 0.000 0.950 103 N HN 1.566 nan 8.380 nan 0.000 0.541 104 G N -1.564 107.214 108.800 -0.038 0.000 2.175 104 G HA2 -0.277 3.684 3.960 0.002 0.000 0.244 104 G HA3 -0.277 3.684 3.960 0.002 0.000 0.244 104 G C -0.303 174.570 174.900 -0.045 0.000 0.982 104 G CA 0.604 45.681 45.100 -0.038 0.000 0.641 104 G HN 0.486 nan 8.290 nan 0.000 0.527 105 E N -0.299 119.863 120.200 -0.063 0.000 2.367 105 E HA 0.400 4.751 4.350 0.002 0.000 0.273 105 E C -1.138 175.411 176.600 -0.086 0.000 0.903 105 E CA -1.037 55.322 56.400 -0.070 0.000 0.764 105 E CB 1.288 30.940 29.700 -0.080 0.000 1.252 105 E HN 0.118 nan 8.360 nan 0.000 0.446 106 N N 1.137 119.798 118.700 -0.066 0.000 2.422 106 N HA 0.086 4.827 4.740 0.002 0.000 0.264 106 N C 0.620 176.086 175.510 -0.072 0.000 1.063 106 N CA -0.115 52.901 53.050 -0.057 0.000 0.959 106 N CB 0.730 39.200 38.487 -0.027 0.000 1.087 106 N HN 0.372 nan 8.380 nan 0.000 0.483 107 L N 4.196 125.368 121.223 -0.086 0.000 2.131 107 L HA 0.323 4.664 4.340 0.002 0.000 0.206 107 L C -0.005 176.854 176.870 -0.018 0.000 1.087 107 L CA 1.158 55.951 54.840 -0.079 0.000 0.767 107 L CB 0.243 42.251 42.059 -0.085 0.000 0.917 107 L HN 0.376 nan 8.230 nan 0.000 0.441 108 V N -0.198 119.717 119.914 0.003 0.000 2.969 108 V HA 0.722 4.843 4.120 0.002 0.000 0.304 108 V C -0.321 175.795 176.094 0.037 0.000 1.192 108 V CA 0.025 62.340 62.300 0.025 0.000 0.962 108 V CB 1.113 32.964 31.823 0.047 0.000 1.045 108 V HN 0.691 nan 8.190 nan 0.000 0.428 109 G N 3.575 112.391 108.800 0.026 0.000 2.795 109 G HA2 0.329 4.290 3.960 0.002 0.000 0.664 109 G HA3 0.329 4.290 3.960 0.002 0.000 0.664 109 G C -0.396 174.519 174.900 0.025 0.000 1.381 109 G CA 0.433 45.551 45.100 0.029 0.000 0.853 109 G HN 1.673 nan 8.290 nan 0.000 0.545 110 D N -0.035 120.381 120.400 0.026 0.000 2.383 110 D HA 0.541 5.182 4.640 0.002 0.000 0.248 110 D C 0.533 176.857 176.300 0.040 0.000 1.170 110 D CA 0.484 54.498 54.000 0.024 0.000 0.977 110 D CB 0.483 nan 40.800 nan 0.000 1.120 110 D HN 0.900 nan 8.370 nan 0.000 0.481 111 D N -0.920 119.499 120.400 0.031 0.000 2.493 111 D HA 0.298 4.939 4.640 0.002 0.000 0.240 111 D C -0.006 176.320 176.300 0.043 0.000 1.142 111 D CA 0.442 54.462 54.000 0.033 0.000 0.872 111 D CB 0.549 41.361 40.800 0.019 0.000 1.173 111 D HN 0.610 nan 8.370 nan 0.000 0.467 112 V N 0.655 120.600 119.914 0.051 0.000 3.078 112 V HA 0.531 4.652 4.120 0.002 0.000 0.311 112 V C -0.215 175.900 176.094 0.035 0.000 1.138 112 V CA -1.129 61.202 62.300 0.052 0.000 1.007 112 V CB 1.541 33.408 31.823 0.074 0.000 1.045 112 V HN 0.223 nan 8.190 nan 0.000 0.432 113 V N 3.552 123.483 119.914 0.029 0.000 2.521 113 V HA 0.192 4.313 4.120 0.002 0.000 0.286 113 V C 0.672 176.775 176.094 0.013 0.000 1.034 113 V CA -0.138 62.172 62.300 0.016 0.000 1.045 113 V CB 0.606 32.445 31.823 0.026 0.000 0.974 113 V HN 0.723 nan 8.190 nan 0.000 0.480 114 L N 4.145 125.351 121.223 -0.027 0.000 2.483 114 L HA 0.249 4.589 4.340 0.002 0.000 0.276 114 L C 1.126 178.035 176.870 0.065 0.000 1.213 114 L CA -0.030 54.789 54.840 -0.034 0.000 0.843 114 L CB 0.192 42.109 42.059 -0.237 0.000 1.107 114 L HN 0.811 nan 8.230 nan 0.000 0.487 115 A N 2.400 125.260 122.820 0.068 0.000 2.555 115 A HA 0.141 4.462 4.320 0.002 0.000 0.233 115 A C 0.457 178.138 177.584 0.161 0.000 1.060 115 A CA -0.146 51.939 52.037 0.080 0.000 0.759 115 A CB -0.203 18.815 19.000 0.030 0.000 0.995 115 A HN 0.733 nan 8.150 nan 0.000 0.506 116 T N 1.719 116.329 114.554 0.094 0.000 2.928 116 T HA 0.436 4.787 4.350 0.002 0.000 0.305 116 T C 1.657 176.352 174.700 -0.008 0.000 1.035 116 T CA 1.249 63.389 62.100 0.066 0.000 1.145 116 T CB 0.624 69.510 68.868 0.030 0.000 0.963 116 T HN 2.049 nan 8.240 nan 0.000 0.545 117 G N 3.052 111.782 108.800 -0.117 0.000 4.655 117 G HA2 -0.278 3.683 3.960 0.002 0.000 0.220 117 G HA3 -0.278 3.683 3.960 0.002 0.000 0.220 117 G C 0.286 174.955 174.900 -0.384 0.000 1.403 117 G CA 0.571 45.536 45.100 -0.225 0.000 0.931 117 G HN 1.722 nan 8.290 nan 0.000 0.654 118 S N -0.915 114.682 115.700 -0.171 0.000 2.588 118 S HA 0.708 5.179 4.470 0.002 0.000 0.269 118 S C -1.292 173.346 174.600 0.064 0.000 1.157 118 S CA 0.402 58.557 58.200 -0.074 0.000 0.824 118 S CB 2.485 65.641 63.200 -0.073 0.000 1.126 118 S HN 1.474 nan 8.310 nan 0.000 0.464 119 Q N 0.669 120.511 119.800 0.071 0.000 2.305 119 Q HA 0.540 4.881 4.340 0.002 0.000 0.271 119 Q C -2.147 173.651 176.000 -0.335 0.000 1.046 119 Q CA -0.207 55.502 55.803 -0.158 0.000 0.798 119 Q CB 1.811 30.392 28.738 -0.263 0.000 1.286 119 Q HN 0.696 nan 8.270 nan 0.000 0.435 120 D N 3.337 123.492 120.400 -0.410 0.000 2.210 120 D HA 0.368 5.009 4.640 0.002 0.000 0.249 120 D C -0.838 174.965 176.300 -0.828 0.000 1.078 120 D CA 0.321 54.017 54.000 -0.508 0.000 0.875 120 D CB 0.584 41.111 40.800 -0.455 0.000 1.175 120 D HN 0.426 nan 8.370 nan 0.000 0.440 121 F N 1.029 120.688 119.950 -0.485 0.000 2.532 121 F HA 0.453 4.980 4.527 0.001 0.000 0.321 121 F C -0.154 175.218 175.800 -0.714 0.000 1.089 121 F CA -1.111 56.609 58.000 -0.467 0.000 0.926 121 F CB 1.399 40.296 39.000 -0.172 0.000 1.168 121 F HN 0.120 nan 8.300 nan 0.000 0.459 122 F N 1.934 122.017 119.950 0.223 0.000 2.436 122 F HA 0.536 5.063 4.527 0.001 0.000 0.340 122 F C -0.264 175.597 175.800 0.102 0.000 1.113 122 F CA -1.194 56.886 58.000 0.132 0.000 1.022 122 F CB 1.290 40.345 39.000 0.092 0.000 1.128 122 F HN -0.038 nan 8.300 nan 0.000 0.466 123 V N 5.033 125.090 119.914 0.240 0.000 2.385 123 V HA 0.401 4.522 4.120 0.002 0.000 0.269 123 V C 0.114 176.313 176.094 0.176 0.000 1.043 123 V CA -0.641 61.764 62.300 0.176 0.000 0.906 123 V CB 0.465 32.409 31.823 0.202 0.000 0.995 123 V HN 0.657 nan 8.190 nan 0.000 0.467 124 R N 2.877 123.469 120.500 0.153 0.000 2.637 124 R HA 0.498 4.839 4.340 0.002 0.000 0.291 124 R C 0.096 176.461 176.300 0.108 0.000 0.963 124 R CA -0.447 55.722 56.100 0.115 0.000 0.901 124 R CB 2.268 32.633 30.300 0.108 0.000 1.160 124 R HN 0.786 nan 8.270 nan 0.000 0.457 125 S N 1.592 117.329 115.700 0.062 0.000 2.572 125 S HA 0.193 4.664 4.470 0.002 0.000 0.279 125 S C 1.042 175.674 174.600 0.054 0.000 1.341 125 S CA -0.371 57.864 58.200 0.059 0.000 1.043 125 S CB 0.726 63.881 63.200 -0.075 0.000 0.887 125 S HN 0.582 nan 8.310 nan 0.000 0.516 126 I N 2.000 122.615 120.570 0.075 0.000 3.578 126 I HA 0.490 4.661 4.170 0.002 0.000 0.238 126 I C 1.389 177.503 176.117 -0.005 0.000 1.080 126 I CA 0.624 61.939 61.300 0.026 0.000 1.538 126 I CB 0.026 38.022 38.000 -0.007 0.000 1.477 126 I HN 0.901 nan 8.210 nan 0.000 0.464 127 G N -0.212 108.599 108.800 0.018 0.000 2.340 127 G HA2 0.368 4.329 3.960 0.002 0.000 0.299 127 G HA3 0.368 4.329 3.960 0.002 0.000 0.299 127 G C -1.573 173.369 174.900 0.070 0.000 1.291 127 G CA -0.059 45.043 45.100 0.003 0.000 0.841 127 G HN 0.241 nan 8.290 nan 0.000 0.500 128 S N -0.820 114.915 115.700 0.058 0.000 2.454 128 S HA 0.521 4.992 4.470 0.002 0.000 0.306 128 S C 0.717 175.343 174.600 0.044 0.000 1.100 128 S CA -0.356 57.901 58.200 0.096 0.000 1.087 128 S CB 2.188 65.468 63.200 0.132 0.000 1.019 128 S HN 0.845 nan 8.310 nan 0.000 0.480 129 K N 2.408 122.826 120.400 0.029 0.000 2.366 129 K HA 0.080 4.401 4.320 0.002 0.000 0.198 129 K C 1.785 178.403 176.600 0.029 0.000 1.044 129 K CA 0.855 57.150 56.287 0.012 0.000 0.973 129 K CB -0.746 31.750 32.500 -0.008 0.000 0.767 129 K HN 0.877 nan 8.250 nan 0.000 0.475 130 G N 0.669 109.501 108.800 0.054 0.000 2.421 130 G HA2 0.084 4.045 3.960 0.002 0.000 0.217 130 G HA3 0.084 4.045 3.960 0.002 0.000 0.217 130 G C 0.664 175.607 174.900 0.072 0.000 1.143 130 G CA 0.490 45.630 45.100 0.065 0.000 0.784 130 G HN 0.600 nan 8.290 nan 0.000 0.541 131 G N 0.082 108.925 108.800 0.072 0.000 2.750 131 G HA2 -0.168 3.793 3.960 0.002 0.000 0.228 131 G HA3 -0.168 3.793 3.960 0.002 0.000 0.228 131 G C 0.201 175.159 174.900 0.098 0.000 1.367 131 G CA -0.001 45.137 45.100 0.063 0.000 0.871 131 G HN 1.005 nan 8.290 nan 0.000 0.560 132 K N -1.265 119.174 120.400 0.064 0.000 3.490 132 K HA -0.182 4.139 4.320 0.002 0.000 0.273 132 K C 0.749 177.388 176.600 0.065 0.000 0.916 132 K CA 0.669 56.994 56.287 0.063 0.000 0.718 132 K CB -1.441 31.112 32.500 0.088 0.000 1.477 132 K HN 0.600 nan 8.250 nan 0.000 0.452 133 L N 1.168 122.410 121.223 0.032 0.000 2.462 133 L HA 0.133 4.474 4.340 0.002 0.000 0.272 133 L C 1.119 177.917 176.870 -0.119 0.000 1.166 133 L CA -0.116 54.722 54.840 -0.004 0.000 0.880 133 L CB 0.441 42.489 42.059 -0.019 0.000 1.142 133 L HN 0.451 nan 8.230 nan 0.000 0.473 134 A N 3.702 126.345 122.820 -0.295 0.000 2.322 134 A HA 0.663 4.984 4.320 0.002 0.000 0.269 134 A C 0.357 177.963 177.584 0.036 0.000 1.094 134 A CA -0.276 51.645 52.037 -0.192 0.000 0.807 134 A CB 0.722 19.522 19.000 -0.334 0.000 1.047 134 A HN 0.814 nan 8.150 nan 0.000 0.487 135 A N 0.291 123.127 122.820 0.026 0.000 2.425 135 A HA 0.621 4.942 4.320 0.002 0.000 0.242 135 A C 0.885 178.543 177.584 0.124 0.000 1.077 135 A CA 0.760 52.846 52.037 0.082 0.000 0.781 135 A CB -0.210 18.810 19.000 0.033 0.000 1.020 135 A HN 2.681 nan 8.150 nan 0.000 0.494 136 G N -1.113 107.797 108.800 0.184 0.000 2.352 136 G HA2 0.590 4.551 3.960 0.002 0.000 0.283 136 G HA3 0.590 4.551 3.960 0.002 0.000 0.283 136 G C -0.680 174.354 174.900 0.224 0.000 1.308 136 G CA 0.010 45.190 45.100 0.133 0.000 0.892 136 G HN 1.445 nan 8.290 nan 0.000 0.504 137 K N -0.661 119.795 120.400 0.094 0.000 2.213 137 K HA 0.785 5.106 4.320 0.002 0.000 0.270 137 K C -1.286 175.357 176.600 0.072 0.000 1.002 137 K CA -0.616 55.761 56.287 0.151 0.000 0.868 137 K CB 1.134 33.686 32.500 0.086 0.000 1.093 137 K HN 0.787 nan 8.250 nan 0.000 0.454 138 Y N 0.614 121.024 120.300 0.183 0.000 2.409 138 Y HA 0.590 5.141 4.550 0.002 0.000 0.343 138 Y C 0.866 176.934 175.900 0.280 0.000 0.973 138 Y CA -0.525 57.718 58.100 0.240 0.000 1.064 138 Y CB 2.836 41.517 38.460 0.369 0.000 1.207 138 Y HN 0.792 nan 8.280 nan 0.000 0.452 139 T N -1.123 113.627 114.554 0.328 0.000 2.906 139 T HA 0.730 5.081 4.350 0.002 0.000 0.295 139 T C -1.492 173.179 174.700 -0.048 0.000 1.075 139 T CA -0.717 61.507 62.100 0.206 0.000 1.005 139 T CB 2.665 71.577 68.868 0.073 0.000 1.136 139 T HN 0.438 nan 8.240 nan 0.000 0.498 140 D N -0.566 119.693 120.400 -0.234 0.000 2.661 140 D HA 0.630 5.271 4.640 0.002 0.000 0.228 140 D C -1.516 174.638 176.300 -0.243 0.000 1.210 140 D CA -0.409 53.315 54.000 -0.459 0.000 0.826 140 D CB 2.297 42.440 40.800 -1.095 0.000 1.542 140 D HN 0.976 nan 8.370 nan 0.000 0.447 141 A N 1.895 124.599 122.820 -0.193 0.000 2.310 141 A HA 0.618 4.939 4.320 0.002 0.000 0.304 141 A C -1.132 176.386 177.584 -0.111 0.000 1.231 141 A CA -0.540 51.428 52.037 -0.116 0.000 0.799 141 A CB 0.831 19.783 19.000 -0.080 0.000 1.162 141 A HN 0.276 nan 8.150 nan 0.000 0.486 142 V N 2.604 122.465 119.914 -0.088 0.000 2.417 142 V HA 0.443 4.564 4.120 0.002 0.000 0.291 142 V C 0.277 176.355 176.094 -0.027 0.000 1.024 142 V CA -0.325 61.947 62.300 -0.045 0.000 0.861 142 V CB 1.737 33.557 31.823 -0.005 0.000 0.985 142 V HN 0.858 nan 8.190 nan 0.000 0.436 143 T N 4.653 119.183 114.554 -0.039 0.000 2.771 143 T HA 0.452 4.803 4.350 0.002 0.000 0.291 143 T C -0.131 174.484 174.700 -0.142 0.000 0.954 143 T CA -0.251 61.806 62.100 -0.072 0.000 1.045 143 T CB 1.292 70.119 68.868 -0.068 0.000 0.917 143 T HN 0.372 nan 8.240 nan 0.000 0.484 144 V N 4.464 124.244 119.914 -0.223 0.000 2.350 144 V HA 0.348 4.469 4.120 0.002 0.000 0.276 144 V C 0.464 176.376 176.094 -0.304 0.000 1.028 144 V CA -0.637 61.381 62.300 -0.470 0.000 0.860 144 V CB 1.208 32.689 31.823 -0.570 0.000 0.990 144 V HN 0.923 nan 8.190 nan 0.000 0.453 145 T N 4.972 119.357 114.554 -0.281 0.000 2.758 145 T HA 0.518 4.869 4.350 0.002 0.000 0.285 145 T C -0.238 174.361 174.700 -0.167 0.000 0.981 145 T CA -0.283 61.714 62.100 -0.171 0.000 0.965 145 T CB 1.397 70.190 68.868 -0.125 0.000 0.927 145 T HN 0.351 nan 8.240 nan 0.000 0.448 146 V N 3.528 123.371 119.914 -0.117 0.000 2.384 146 V HA 0.368 4.489 4.120 0.002 0.000 0.287 146 V C 0.227 176.288 176.094 -0.054 0.000 1.020 146 V CA -0.750 61.498 62.300 -0.086 0.000 0.850 146 V CB 1.721 33.511 31.823 -0.054 0.000 0.987 146 V HN 0.900 nan 8.190 nan 0.000 0.436 147 S N 5.035 120.704 115.700 -0.051 0.000 2.464 147 S HA 0.306 4.777 4.470 0.002 0.000 0.313 147 S C 0.240 174.826 174.600 -0.024 0.000 1.078 147 S CA -0.588 57.591 58.200 -0.035 0.000 1.096 147 S CB -0.242 62.937 63.200 -0.036 0.000 1.032 147 S HN 0.732 nan 8.310 nan 0.000 0.498 148 N N 3.509 122.202 118.700 -0.010 0.000 2.483 148 N HA 0.047 4.787 4.740 0.002 0.000 0.264 148 N C 0.509 176.020 175.510 0.002 0.000 1.197 148 N CA -0.135 52.917 53.050 0.004 0.000 0.927 148 N CB 0.450 38.947 38.487 0.017 0.000 1.065 148 N HN 0.505 nan 8.380 nan 0.000 0.461 149 Q N 0.000 119.803 119.800 0.005 0.000 2.315 149 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 149 Q CA 0.000 55.806 55.803 0.005 0.000 1.022 149 Q CB 0.000 28.744 28.738 0.010 0.000 1.108 149 Q HN 0.000 nan 8.270 nan 0.000 0.481