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 2ol7_1_B DATA FIRST_RESID 28 DATA SEQUENCE NSVSVDLPGS MKVLVSKSSN ADGKYDLIAT VDALELSGTS DKNNGSGVLE DATA SEQUENCE GVKADASKVK LTISDDLGQT TLEVFKSDGS TLVSKKVTSK DKSSTEEKII DATA SEQUENCE IDGIIIEKII TRADGTRLEY TGIKSDGSGK AKEVLKGYVL EGTLTAEKTT DATA SEQUENCE LVVKEGTVTL SKNISKSGEV SVELNDTDSS AATKKTAAWN SGTSTLTITV DATA SEQUENCE NSKKTKDLVF TSSNTITVQQ YDSNGTSLEG SAVEITKLDE IKNALK 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 28 N HA 0.000 nan 4.740 nan 0.000 0.220 28 N C 0.000 175.527 175.510 0.028 0.000 1.280 28 N CA 0.000 53.064 53.050 0.023 0.000 0.885 28 N CB 0.000 38.498 38.487 0.018 0.000 1.341 29 S N -0.139 115.578 115.700 0.028 0.000 2.573 29 S HA 0.434 5.053 4.470 0.248 0.000 0.277 29 S C 0.040 174.651 174.600 0.018 0.000 1.346 29 S CA -0.689 57.529 58.200 0.031 0.000 1.034 29 S CB 0.722 63.940 63.200 0.030 0.000 0.879 29 S HN 0.500 nan 8.310 nan 0.000 0.528 30 V N 2.154 122.075 119.914 0.012 0.000 2.547 30 V HA 0.556 4.824 4.120 0.248 0.000 0.299 30 V C 0.432 176.524 176.094 -0.004 0.000 1.040 30 V CA -0.672 61.627 62.300 -0.001 0.000 0.913 30 V CB 1.760 33.574 31.823 -0.015 0.000 0.992 30 V HN 1.022 nan 8.190 nan 0.000 0.449 31 S N 3.343 119.040 115.700 -0.004 0.000 2.508 31 S HA 0.712 5.331 4.470 0.248 0.000 0.284 31 S C -0.811 173.783 174.600 -0.010 0.000 1.192 31 S CA -0.452 57.745 58.200 -0.004 0.000 1.070 31 S CB 1.178 64.377 63.200 -0.001 0.000 1.004 31 S HN 0.496 nan 8.310 nan 0.000 0.493 32 V N 4.685 124.593 119.914 -0.010 0.000 2.525 32 V HA 0.342 4.611 4.120 0.248 0.000 0.299 32 V C -0.431 175.658 176.094 -0.008 0.000 1.034 32 V CA -1.027 61.265 62.300 -0.013 0.000 0.863 32 V CB 1.834 33.645 31.823 -0.020 0.000 0.999 32 V HN 0.913 nan 8.190 nan 0.000 0.423 33 D N 4.274 124.669 120.400 -0.008 0.000 2.350 33 D HA 0.462 5.251 4.640 0.248 0.000 0.249 33 D C -0.666 175.631 176.300 -0.005 0.000 1.119 33 D CA 0.270 54.267 54.000 -0.005 0.000 0.886 33 D CB 1.013 41.811 40.800 -0.005 0.000 1.195 33 D HN 0.411 nan 8.370 nan 0.000 0.437 34 L N 3.847 125.068 121.223 -0.003 0.000 2.354 34 L HA 0.443 4.932 4.340 0.248 0.000 0.269 34 L C -2.140 174.729 176.870 -0.001 0.000 1.005 34 L CA -2.350 52.489 54.840 -0.002 0.000 0.819 34 L CB 2.145 44.204 42.059 -0.000 0.000 1.311 34 L HN 0.278 nan 8.230 nan 0.000 0.423 35 P HA 0.091 nan 4.420 nan 0.000 0.263 35 P C 0.312 177.612 177.300 0.000 0.000 1.175 35 P CA 0.937 64.037 63.100 0.001 0.000 0.761 35 P CB 0.415 32.116 31.700 0.002 0.000 0.794 36 G N 2.753 111.553 108.800 0.000 0.000 2.587 36 G HA2 -0.174 3.935 3.960 0.248 0.000 0.212 36 G HA3 -0.174 3.935 3.960 0.248 0.000 0.212 36 G C 0.495 175.394 174.900 -0.001 0.000 1.327 36 G CA 0.020 45.119 45.100 -0.001 0.000 0.898 36 G HN 0.359 nan 8.290 nan 0.000 0.551 37 S N 0.359 116.058 115.700 -0.001 0.000 2.554 37 S HA 0.342 4.961 4.470 0.248 0.000 0.226 37 S C 1.130 175.730 174.600 -0.001 0.000 0.980 37 S CA 0.206 58.405 58.200 -0.001 0.000 0.939 37 S CB 0.066 63.264 63.200 -0.002 0.000 0.832 37 S HN 0.512 nan 8.310 nan 0.000 0.486 38 M N 1.917 121.517 119.600 0.000 0.000 2.240 38 M HA 0.240 4.869 4.480 0.248 0.000 0.333 38 M C -0.007 176.294 176.300 0.001 0.000 1.110 38 M CA 0.637 55.938 55.300 0.001 0.000 1.173 38 M CB 0.453 33.054 32.600 0.003 0.000 1.458 38 M HN -0.040 nan 8.290 nan 0.000 0.458 39 K N 0.914 121.315 120.400 0.002 0.000 2.422 39 K HA 0.678 5.147 4.320 0.248 0.000 0.251 39 K C -1.647 174.956 176.600 0.004 0.000 0.933 39 K CA -0.811 55.477 56.287 0.002 0.000 0.798 39 K CB 2.990 35.491 32.500 0.001 0.000 1.238 39 K HN 0.444 nan 8.250 nan 0.000 0.428 40 V N 4.309 124.224 119.914 0.002 0.000 2.555 40 V HA 0.496 4.764 4.120 0.248 0.000 0.302 40 V C -1.277 174.820 176.094 0.005 0.000 1.038 40 V CA -0.868 61.436 62.300 0.005 0.000 0.887 40 V CB 1.354 33.180 31.823 0.005 0.000 0.991 40 V HN 0.600 nan 8.190 nan 0.000 0.434 41 L N 6.630 127.860 121.223 0.011 0.000 2.295 41 L HA 0.617 5.106 4.340 0.248 0.000 0.285 41 L C -0.607 176.277 176.870 0.024 0.000 1.035 41 L CA -0.705 54.143 54.840 0.014 0.000 0.806 41 L CB 1.835 43.904 42.059 0.017 0.000 1.214 41 L HN 0.394 nan 8.230 nan 0.000 0.426 42 V N 1.557 121.484 119.914 0.022 0.000 2.483 42 V HA 0.308 4.576 4.120 0.248 0.000 0.295 42 V C 0.366 176.512 176.094 0.086 0.000 1.035 42 V CA -0.777 61.549 62.300 0.042 0.000 0.896 42 V CB 1.813 33.623 31.823 -0.021 0.000 0.986 42 V HN 0.921 nan 8.190 nan 0.000 0.447 43 S N 3.145 118.937 115.700 0.153 0.000 2.573 43 S HA 0.081 4.700 4.470 0.248 0.000 0.277 43 S C 1.059 175.786 174.600 0.210 0.000 1.346 43 S CA 0.003 58.295 58.200 0.153 0.000 1.034 43 S CB 0.646 63.921 63.200 0.124 0.000 0.879 43 S HN 0.830 nan 8.310 nan 0.000 0.528 44 K N 1.519 121.997 120.400 0.130 0.000 2.057 44 K HA -0.094 4.374 4.320 0.248 0.000 0.207 44 K C 0.697 177.408 176.600 0.184 0.000 1.049 44 K CA 1.381 57.744 56.287 0.126 0.000 0.931 44 K CB -0.191 32.350 32.500 0.067 0.000 0.714 44 K HN 0.843 nan 8.250 nan 0.000 0.440 45 S N -0.607 115.156 115.700 0.104 0.000 2.634 45 S HA 0.423 5.042 4.470 0.248 0.000 0.296 45 S C -0.441 173.967 174.600 -0.319 0.000 1.104 45 S CA -0.792 57.404 58.200 -0.007 0.000 0.920 45 S CB 1.691 64.871 63.200 -0.032 0.000 1.111 45 S HN 0.270 nan 8.310 nan 0.000 0.493 46 S N 1.059 116.393 115.700 -0.611 0.000 2.632 46 S HA 0.468 5.087 4.470 0.248 0.000 0.271 46 S C 0.159 174.561 174.600 -0.329 0.000 1.260 46 S CA -0.717 57.020 58.200 -0.772 0.000 1.010 46 S CB -0.021 62.673 63.200 -0.843 0.000 0.965 46 S HN 0.923 nan 8.310 nan 0.000 0.534 47 N N 1.005 119.554 118.700 -0.252 0.000 2.374 47 N HA 0.407 5.295 4.740 0.248 0.000 0.284 47 N C 1.175 176.621 175.510 -0.107 0.000 1.280 47 N CA -0.222 52.746 53.050 -0.136 0.000 0.963 47 N CB -0.519 37.910 38.487 -0.096 0.000 1.141 47 N HN 0.707 nan 8.380 nan 0.000 0.565 48 A N -1.119 121.659 122.820 -0.069 0.000 2.019 48 A HA -0.113 4.355 4.320 0.248 0.000 0.219 48 A C 0.929 178.484 177.584 -0.048 0.000 1.164 48 A CA 1.457 53.463 52.037 -0.052 0.000 0.644 48 A CB -0.660 18.318 19.000 -0.036 0.000 0.805 48 A HN 0.677 nan 8.150 nan 0.000 0.449 49 D N -1.131 119.240 120.400 -0.050 0.000 2.328 49 D HA 0.278 5.067 4.640 0.248 0.000 0.226 49 D C 1.352 177.625 176.300 -0.045 0.000 1.066 49 D CA 1.017 54.994 54.000 -0.038 0.000 0.861 49 D CB -0.057 40.726 40.800 -0.028 0.000 0.912 49 D HN 0.562 nan 8.370 nan 0.000 0.521 50 G N 0.687 109.441 108.800 -0.077 0.000 2.143 50 G HA2 -0.268 3.840 3.960 0.248 0.000 0.249 50 G HA3 -0.268 3.840 3.960 0.248 0.000 0.249 50 G C 0.297 175.126 174.900 -0.119 0.000 0.981 50 G CA -0.039 45.007 45.100 -0.091 0.000 0.665 50 G HN 0.190 nan 8.290 nan 0.000 0.528 51 K N -0.247 120.076 120.400 -0.129 0.000 2.110 51 K HA 0.578 5.047 4.320 0.248 0.000 0.263 51 K C -0.523 175.958 176.600 -0.199 0.000 0.975 51 K CA -0.736 55.508 56.287 -0.073 0.000 0.895 51 K CB 1.261 33.751 32.500 -0.017 0.000 1.060 51 K HN 0.174 nan 8.250 nan 0.000 0.448 52 Y N 0.751 121.053 120.300 0.003 0.000 2.334 52 Y HA 0.113 4.812 4.550 0.248 0.000 0.328 52 Y C 0.575 176.477 175.900 0.004 0.000 1.130 52 Y CA -0.200 57.902 58.100 0.003 0.000 1.163 52 Y CB 1.065 39.527 38.460 0.004 0.000 1.207 52 Y HN 0.419 nan 8.280 nan 0.000 0.471 53 D N 3.972 124.453 120.400 0.135 0.000 2.256 53 D HA 0.354 5.142 4.640 0.248 0.000 0.250 53 D C -0.649 175.708 176.300 0.095 0.000 1.093 53 D CA -0.049 54.001 54.000 0.084 0.000 0.882 53 D CB 1.524 42.352 40.800 0.046 0.000 1.185 53 D HN 0.371 nan 8.370 nan 0.000 0.437 54 L N 2.288 123.551 121.223 0.067 0.000 2.346 54 L HA 0.629 5.118 4.340 0.248 0.000 0.274 54 L C -0.191 176.701 176.870 0.037 0.000 1.007 54 L CA -0.877 53.994 54.840 0.051 0.000 0.818 54 L CB 2.265 44.351 42.059 0.045 0.000 1.284 54 L HN 0.232 nan 8.230 nan 0.000 0.424 55 I N 1.908 122.496 120.570 0.030 0.000 2.656 55 I HA 0.805 5.123 4.170 0.248 0.000 0.292 55 I C -1.334 174.795 176.117 0.020 0.000 1.144 55 I CA -0.220 61.094 61.300 0.024 0.000 1.038 55 I CB 2.048 40.062 38.000 0.023 0.000 1.244 55 I HN 0.745 nan 8.210 nan 0.000 0.420 56 A N 3.890 126.721 122.820 0.018 0.000 2.539 56 A HA 0.824 5.292 4.320 0.248 0.000 0.296 56 A C -1.134 176.459 177.584 0.014 0.000 1.073 56 A CA -0.504 51.542 52.037 0.014 0.000 0.700 56 A CB 1.944 20.952 19.000 0.014 0.000 1.296 56 A HN 0.550 nan 8.150 nan 0.000 0.405 57 T N 1.367 115.928 114.554 0.011 0.000 2.770 57 T HA 0.573 5.071 4.350 0.248 0.000 0.283 57 T C -0.860 173.845 174.700 0.008 0.000 0.988 57 T CA -0.327 61.779 62.100 0.010 0.000 0.957 57 T CB 0.983 69.856 68.868 0.009 0.000 0.930 57 T HN 0.645 nan 8.240 nan 0.000 0.443 58 V N 3.367 123.286 119.914 0.009 0.000 2.447 58 V HA 0.346 4.615 4.120 0.248 0.000 0.292 58 V C 0.122 176.220 176.094 0.006 0.000 1.021 58 V CA -0.865 61.439 62.300 0.007 0.000 0.850 58 V CB 1.385 33.213 31.823 0.008 0.000 1.005 58 V HN 1.010 nan 8.190 nan 0.000 0.426 59 D N 5.019 125.422 120.400 0.004 0.000 2.697 59 D HA -0.254 4.535 4.640 0.248 0.000 0.238 59 D C 0.957 177.260 176.300 0.005 0.000 1.152 59 D CA 1.317 55.319 54.000 0.003 0.000 0.666 59 D CB -0.488 40.313 40.800 0.001 0.000 1.037 59 D HN 1.635 nan 8.370 nan 0.000 0.423 60 A N -1.357 121.466 122.820 0.005 0.000 2.860 60 A HA -0.200 4.269 4.320 0.248 0.000 0.267 60 A C 0.111 177.700 177.584 0.008 0.000 1.421 60 A CA 1.288 53.328 52.037 0.006 0.000 0.831 60 A CB -1.486 17.518 19.000 0.005 0.000 1.041 60 A HN 0.670 nan 8.150 nan 0.000 0.623 61 L N -0.102 121.127 121.223 0.010 0.000 2.381 61 L HA 0.632 5.121 4.340 0.248 0.000 0.274 61 L C -0.412 176.466 176.870 0.014 0.000 0.988 61 L CA -0.383 54.465 54.840 0.013 0.000 0.824 61 L CB 1.524 43.592 42.059 0.015 0.000 1.263 61 L HN 0.233 nan 8.230 nan 0.000 0.410 62 E N 5.724 125.933 120.200 0.014 0.000 2.223 62 E HA 0.327 4.825 4.350 0.248 0.000 0.282 62 E C -0.982 175.629 176.600 0.019 0.000 1.046 62 E CA -0.013 56.397 56.400 0.015 0.000 0.857 62 E CB 1.038 30.746 29.700 0.014 0.000 1.055 62 E HN 0.531 nan 8.360 nan 0.000 0.409 63 L N 1.989 123.224 121.223 0.020 0.000 2.331 63 L HA 0.472 4.961 4.340 0.248 0.000 0.275 63 L C 0.333 177.217 176.870 0.024 0.000 1.022 63 L CA -0.735 54.119 54.840 0.024 0.000 0.812 63 L CB 1.548 43.623 42.059 0.027 0.000 1.257 63 L HN 0.459 nan 8.230 nan 0.000 0.435 64 S N 0.607 116.321 115.700 0.025 0.000 2.536 64 S HA 0.947 5.566 4.470 0.248 0.000 0.271 64 S C -0.639 173.976 174.600 0.026 0.000 1.134 64 S CA -0.392 57.822 58.200 0.025 0.000 0.897 64 S CB 2.332 65.545 63.200 0.021 0.000 1.094 64 S HN 0.946 nan 8.310 nan 0.000 0.473 65 G N 0.655 109.472 108.800 0.029 0.000 2.663 65 G HA2 0.791 4.899 3.960 0.248 0.000 0.299 65 G HA3 0.791 4.899 3.960 0.248 0.000 0.299 65 G C -0.935 173.987 174.900 0.036 0.000 1.372 65 G CA -0.145 44.973 45.100 0.030 0.000 0.781 65 G HN 1.423 nan 8.290 nan 0.000 0.491 66 T N -2.593 111.983 114.554 0.037 0.000 2.916 66 T HA 0.797 5.296 4.350 0.248 0.000 0.292 66 T C -0.536 174.200 174.700 0.060 0.000 1.055 66 T CA -0.654 61.476 62.100 0.050 0.000 1.009 66 T CB 1.873 70.760 68.868 0.032 0.000 1.118 66 T HN 1.286 nan 8.240 nan 0.000 0.497 67 S N -0.257 115.499 115.700 0.092 0.000 2.556 67 S HA 0.460 5.079 4.470 0.248 0.000 0.271 67 S C -0.545 174.135 174.600 0.133 0.000 1.135 67 S CA -0.559 57.697 58.200 0.092 0.000 0.858 67 S CB 1.566 64.815 63.200 0.082 0.000 1.114 67 S HN 0.909 nan 8.310 nan 0.000 0.468 68 D N 1.896 122.356 120.400 0.100 0.000 2.328 68 D HA 0.195 4.984 4.640 0.248 0.000 0.226 68 D C 0.089 176.468 176.300 0.133 0.000 1.066 68 D CA 0.293 54.362 54.000 0.115 0.000 0.861 68 D CB 0.031 40.871 40.800 0.066 0.000 0.912 68 D HN 0.323 nan 8.370 nan 0.000 0.521 69 K N -0.045 120.414 120.400 0.098 0.000 2.221 69 K HA 0.316 4.785 4.320 0.248 0.000 0.243 69 K C 0.219 176.735 176.600 -0.139 0.000 0.968 69 K CA -0.811 55.481 56.287 0.009 0.000 0.846 69 K CB 1.133 33.624 32.500 -0.016 0.000 1.141 69 K HN -0.101 nan 8.250 nan 0.000 0.434 70 N N 0.511 119.000 118.700 -0.351 0.000 2.214 70 N HA -0.091 4.798 4.740 0.248 0.000 0.214 70 N C 0.178 175.500 175.510 -0.314 0.000 1.132 70 N CA -0.062 52.593 53.050 -0.659 0.000 0.856 70 N CB -0.080 37.797 38.487 -1.017 0.000 1.020 70 N HN 0.544 nan 8.380 nan 0.000 0.509 71 N N 0.147 118.743 118.700 -0.174 0.000 2.412 71 N HA 0.111 4.999 4.740 0.248 0.000 0.184 71 N C 1.122 176.588 175.510 -0.074 0.000 1.101 71 N CA 0.845 53.832 53.050 -0.105 0.000 0.881 71 N CB -0.155 38.291 38.487 -0.069 0.000 0.969 71 N HN 0.311 nan 8.380 nan 0.000 0.459 72 G N -0.169 108.588 108.800 -0.072 0.000 2.213 72 G HA2 -0.269 3.840 3.960 0.248 0.000 0.226 72 G HA3 -0.269 3.840 3.960 0.248 0.000 0.226 72 G C 0.041 174.930 174.900 -0.017 0.000 0.992 72 G CA 0.248 45.326 45.100 -0.037 0.000 0.632 72 G HN 0.807 nan 8.290 nan 0.000 0.511 73 S N 0.093 115.782 115.700 -0.018 0.000 2.603 73 S HA 0.834 5.453 4.470 0.248 0.000 0.268 73 S C 0.729 175.334 174.600 0.009 0.000 1.317 73 S CA 0.893 59.091 58.200 -0.003 0.000 1.012 73 S CB 2.145 65.342 63.200 -0.004 0.000 0.926 73 S HN 2.382 nan 8.310 nan 0.000 0.539 74 G N -0.155 108.655 108.800 0.016 0.000 2.325 74 G HA2 0.293 4.402 3.960 0.248 0.000 0.285 74 G HA3 0.293 4.402 3.960 0.248 0.000 0.285 74 G C -1.593 173.323 174.900 0.027 0.000 1.303 74 G CA -0.365 44.750 45.100 0.025 0.000 0.970 74 G HN 1.346 nan 8.290 nan 0.000 0.490 75 V N 0.273 120.205 119.914 0.030 0.000 2.495 75 V HA 0.779 5.048 4.120 0.248 0.000 0.298 75 V C -0.420 175.695 176.094 0.034 0.000 1.031 75 V CA -0.575 61.745 62.300 0.034 0.000 0.871 75 V CB 1.289 33.132 31.823 0.033 0.000 0.988 75 V HN 0.718 nan 8.190 nan 0.000 0.432 76 L N 4.471 125.716 121.223 0.037 0.000 2.381 76 L HA 0.676 5.164 4.340 0.248 0.000 0.268 76 L C -0.227 176.668 176.870 0.042 0.000 0.997 76 L CA -0.169 54.692 54.840 0.035 0.000 0.818 76 L CB 2.102 44.180 42.059 0.031 0.000 1.310 76 L HN 0.620 nan 8.230 nan 0.000 0.416 77 E N 0.416 120.639 120.200 0.037 0.000 2.343 77 E HA 0.835 5.334 4.350 0.248 0.000 0.270 77 E C -0.734 175.888 176.600 0.037 0.000 0.895 77 E CA -0.881 55.545 56.400 0.044 0.000 0.767 77 E CB 2.680 32.400 29.700 0.033 0.000 1.248 77 E HN 0.729 nan 8.360 nan 0.000 0.440 78 G N -0.119 108.707 108.800 0.044 0.000 2.682 78 G HA2 0.576 4.685 3.960 0.248 0.000 0.290 78 G HA3 0.576 4.685 3.960 0.248 0.000 0.290 78 G C -1.368 173.556 174.900 0.040 0.000 1.425 78 G CA -0.626 44.495 45.100 0.035 0.000 0.807 78 G HN 0.450 nan 8.290 nan 0.000 0.482 79 V N -1.544 118.388 119.914 0.031 0.000 2.531 79 V HA 0.702 4.971 4.120 0.248 0.000 0.301 79 V C -0.206 175.904 176.094 0.027 0.000 1.034 79 V CA -1.231 61.088 62.300 0.032 0.000 0.865 79 V CB 1.297 33.134 31.823 0.024 0.000 0.995 79 V HN 0.740 nan 8.190 nan 0.000 0.424 80 K N 3.208 123.626 120.400 0.029 0.000 2.149 80 K HA 0.584 5.053 4.320 0.248 0.000 0.245 80 K C 1.528 178.139 176.600 0.018 0.000 1.024 80 K CA 0.121 56.422 56.287 0.022 0.000 0.899 80 K CB 1.233 33.746 32.500 0.023 0.000 1.038 80 K HN 0.920 nan 8.250 nan 0.000 0.496 81 A N 1.602 124.431 122.820 0.015 0.000 1.978 81 A HA -0.183 4.285 4.320 0.248 0.000 0.220 81 A C 1.331 178.923 177.584 0.013 0.000 1.170 81 A CA 2.145 54.189 52.037 0.012 0.000 0.636 81 A CB -0.553 18.453 19.000 0.010 0.000 0.810 81 A HN 0.869 nan 8.150 nan 0.000 0.448 82 D N -2.144 118.265 120.400 0.014 0.000 2.336 82 D HA 0.366 5.155 4.640 0.248 0.000 0.229 82 D C 0.783 177.094 176.300 0.018 0.000 1.061 82 D CA 0.852 54.861 54.000 0.015 0.000 0.875 82 D CB -0.202 40.606 40.800 0.014 0.000 0.904 82 D HN 1.051 nan 8.370 nan 0.000 0.525 83 A N -1.013 121.820 122.820 0.021 0.000 3.384 83 A HA -0.183 4.285 4.320 0.248 0.000 0.260 83 A C 0.870 178.475 177.584 0.035 0.000 1.168 83 A CA 0.636 52.687 52.037 0.024 0.000 1.253 83 A CB -2.417 16.594 19.000 0.019 0.000 1.122 83 A HN 0.303 nan 8.150 nan 0.000 0.934 84 S N 1.656 117.380 115.700 0.041 0.000 2.560 84 S HA 0.414 5.033 4.470 0.248 0.000 0.284 84 S C 0.302 174.948 174.600 0.077 0.000 1.327 84 S CA -0.111 58.126 58.200 0.062 0.000 1.055 84 S CB 0.636 63.866 63.200 0.050 0.000 0.868 84 S HN 0.428 nan 8.310 nan 0.000 0.506 85 K N 2.003 122.479 120.400 0.126 0.000 2.156 85 K HA 0.527 4.996 4.320 0.248 0.000 0.271 85 K C -0.807 175.921 176.600 0.214 0.000 0.995 85 K CA -0.552 55.824 56.287 0.148 0.000 0.890 85 K CB 1.417 33.997 32.500 0.133 0.000 1.073 85 K HN 0.328 nan 8.250 nan 0.000 0.454 86 V N 2.461 122.466 119.914 0.152 0.000 2.604 86 V HA 0.420 4.689 4.120 0.248 0.000 0.305 86 V C -0.286 175.894 176.094 0.144 0.000 1.043 86 V CA -0.878 61.500 62.300 0.129 0.000 0.888 86 V CB 1.962 33.823 31.823 0.063 0.000 0.995 86 V HN 0.658 nan 8.190 nan 0.000 0.429 87 K N 3.892 124.386 120.400 0.157 0.000 2.541 87 K HA 0.631 5.100 4.320 0.248 0.000 0.250 87 K C -2.046 174.608 176.600 0.091 0.000 0.950 87 K CA -0.720 55.660 56.287 0.154 0.000 0.805 87 K CB 1.994 34.660 32.500 0.277 0.000 1.166 87 K HN 0.532 nan 8.250 nan 0.000 0.430 88 L N 3.525 124.786 121.223 0.064 0.000 2.305 88 L HA 0.492 4.981 4.340 0.248 0.000 0.284 88 L C -1.211 175.684 176.870 0.042 0.000 1.013 88 L CA 0.235 55.099 54.840 0.041 0.000 0.819 88 L CB 1.797 43.874 42.059 0.030 0.000 1.227 88 L HN 0.582 nan 8.230 nan 0.000 0.417 89 T N 6.595 121.172 114.554 0.037 0.000 2.779 89 T HA 0.613 5.112 4.350 0.248 0.000 0.280 89 T C -0.161 174.552 174.700 0.022 0.000 0.987 89 T CA -0.081 62.039 62.100 0.033 0.000 0.966 89 T CB 0.736 69.627 68.868 0.038 0.000 0.933 89 T HN 0.419 nan 8.240 nan 0.000 0.442 90 I N 3.071 123.652 120.570 0.019 0.000 2.362 90 I HA 0.317 4.635 4.170 0.248 0.000 0.289 90 I C 0.887 177.010 176.117 0.011 0.000 0.994 90 I CA -0.775 60.532 61.300 0.012 0.000 1.158 90 I CB 1.715 39.720 38.000 0.009 0.000 1.315 90 I HN 0.662 nan 8.210 nan 0.000 0.451 91 S N 2.994 118.699 115.700 0.008 0.000 2.584 91 S HA 0.078 4.697 4.470 0.248 0.000 0.270 91 S C 0.715 175.317 174.600 0.004 0.000 1.346 91 S CA -0.486 57.718 58.200 0.007 0.000 1.018 91 S CB 1.004 64.207 63.200 0.006 0.000 0.899 91 S HN 0.582 nan 8.310 nan 0.000 0.542 92 D N 1.382 121.785 120.400 0.004 0.000 2.133 92 D HA -0.131 4.657 4.640 0.248 0.000 0.195 92 D C 1.253 177.551 176.300 -0.003 0.000 0.997 92 D CA 1.910 55.911 54.000 0.001 0.000 0.840 92 D CB -0.381 40.420 40.800 0.003 0.000 0.947 92 D HN 0.906 nan 8.370 nan 0.000 0.452 93 D N -0.132 120.267 120.400 -0.002 0.000 2.325 93 D HA -0.031 4.757 4.640 0.248 0.000 0.225 93 D C 1.117 177.414 176.300 -0.005 0.000 1.096 93 D CA -0.115 53.882 54.000 -0.004 0.000 0.844 93 D CB -0.401 40.398 40.800 -0.002 0.000 0.925 93 D HN 0.251 nan 8.370 nan 0.000 0.513 94 L N -1.364 119.856 121.223 -0.004 0.000 4.696 94 L HA -0.210 4.279 4.340 0.248 0.000 0.425 94 L C 1.652 178.521 176.870 -0.002 0.000 1.115 94 L CA 0.579 55.416 54.840 -0.005 0.000 0.996 94 L CB -1.811 40.243 42.059 -0.009 0.000 2.077 94 L HN 0.344 nan 8.230 nan 0.000 0.792 95 G N -0.668 108.132 108.800 -0.000 0.000 2.712 95 G HA2 0.041 4.150 3.960 0.248 0.000 0.212 95 G HA3 0.041 4.150 3.960 0.248 0.000 0.212 95 G C 0.485 175.387 174.900 0.003 0.000 1.142 95 G CA 0.812 45.913 45.100 0.002 0.000 0.789 95 G HN 0.412 nan 8.290 nan 0.000 0.535 96 Q N 0.149 119.951 119.800 0.003 0.000 2.315 96 Q HA 0.486 4.975 4.340 0.248 0.000 0.273 96 Q C -1.255 174.748 176.000 0.005 0.000 1.053 96 Q CA -0.660 55.146 55.803 0.004 0.000 0.817 96 Q CB 2.055 30.797 28.738 0.005 0.000 1.326 96 Q HN 0.151 nan 8.270 nan 0.000 0.423 97 T N -0.444 114.113 114.554 0.004 0.000 2.885 97 T HA 0.714 5.213 4.350 0.248 0.000 0.285 97 T C -0.540 174.163 174.700 0.004 0.000 1.019 97 T CA -0.602 61.501 62.100 0.005 0.000 1.010 97 T CB 1.847 70.718 68.868 0.004 0.000 1.022 97 T HN 0.402 nan 8.240 nan 0.000 0.466 98 T N 3.088 117.646 114.554 0.007 0.000 2.840 98 T HA 0.554 5.053 4.350 0.248 0.000 0.287 98 T C -1.211 173.489 174.700 -0.001 0.000 0.991 98 T CA -0.596 61.505 62.100 0.001 0.000 0.964 98 T CB 1.129 70.002 68.868 0.008 0.000 0.954 98 T HN 0.623 nan 8.240 nan 0.000 0.438 99 L N 3.737 124.949 121.223 -0.018 0.000 2.316 99 L HA 0.545 5.034 4.340 0.248 0.000 0.280 99 L C -0.518 176.310 176.870 -0.069 0.000 1.006 99 L CA -0.183 54.643 54.840 -0.024 0.000 0.836 99 L CB 0.954 43.001 42.059 -0.019 0.000 1.221 99 L HN 0.588 nan 8.230 nan 0.000 0.418 100 E N 3.599 123.744 120.200 -0.092 0.000 2.199 100 E HA 0.592 5.091 4.350 0.248 0.000 0.269 100 E C -1.349 175.093 176.600 -0.265 0.000 0.899 100 E CA -0.832 55.412 56.400 -0.261 0.000 0.772 100 E CB 2.634 32.122 29.700 -0.354 0.000 1.155 100 E HN 0.331 nan 8.360 nan 0.000 0.408 101 V N 4.262 123.972 119.914 -0.340 0.000 2.409 101 V HA 0.417 4.686 4.120 0.248 0.000 0.291 101 V C -0.774 175.124 176.094 -0.326 0.000 1.020 101 V CA -0.635 61.544 62.300 -0.202 0.000 0.848 101 V CB 0.376 32.140 31.823 -0.098 0.000 0.990 101 V HN 0.533 nan 8.190 nan 0.000 0.430 102 F N 2.700 122.652 119.950 0.003 0.000 2.541 102 F HA 0.584 5.259 4.527 0.248 0.000 0.331 102 F C 0.863 176.664 175.800 0.002 0.000 1.057 102 F CA -1.011 56.991 58.000 0.002 0.000 0.975 102 F CB 1.151 40.152 39.000 0.002 0.000 1.246 102 F HN 0.259 nan 8.300 nan 0.000 0.484 103 K N 0.054 120.584 120.400 0.216 0.000 2.156 103 K HA 0.062 4.531 4.320 0.248 0.000 0.242 103 K C 1.301 177.967 176.600 0.110 0.000 1.033 103 K CA 0.594 56.953 56.287 0.121 0.000 0.878 103 K CB 0.456 33.008 32.500 0.087 0.000 1.057 103 K HN 0.776 nan 8.250 nan 0.000 0.505 104 S N 0.235 115.972 115.700 0.062 0.000 2.440 104 S HA -0.167 4.452 4.470 0.248 0.000 0.238 104 S C 1.190 175.799 174.600 0.016 0.000 1.010 104 S CA 1.657 59.880 58.200 0.038 0.000 0.972 104 S CB -0.356 62.859 63.200 0.025 0.000 0.774 104 S HN 0.643 nan 8.310 nan 0.000 0.501 105 D N 1.138 121.549 120.400 0.018 0.000 2.350 105 D HA 0.098 4.887 4.640 0.248 0.000 0.216 105 D C 1.575 177.838 176.300 -0.061 0.000 0.968 105 D CA 0.852 54.846 54.000 -0.010 0.000 0.894 105 D CB -1.274 39.527 40.800 0.003 0.000 0.909 105 D HN 0.694 nan 8.370 nan 0.000 0.520 106 G N -0.374 108.382 108.800 -0.074 0.000 2.155 106 G HA2 -0.337 3.772 3.960 0.248 0.000 0.257 106 G HA3 -0.337 3.772 3.960 0.248 0.000 0.257 106 G C 0.959 175.503 174.900 -0.593 0.000 0.983 106 G CA 1.185 46.104 45.100 -0.301 0.000 0.676 106 G HN 0.775 nan 8.290 nan 0.000 0.528 107 S N -2.563 113.011 115.700 -0.210 0.000 2.882 107 S HA 0.293 4.912 4.470 0.248 0.000 0.258 107 S C 0.654 175.393 174.600 0.231 0.000 1.081 107 S CA 1.017 59.163 58.200 -0.090 0.000 0.886 107 S CB 0.537 63.706 63.200 -0.052 0.000 0.855 107 S HN 0.533 nan 8.310 nan 0.000 0.467 108 T N 4.005 118.700 114.554 0.235 0.000 2.737 108 T HA 0.474 4.972 4.350 0.248 0.000 0.296 108 T C -0.129 174.726 174.700 0.259 0.000 0.922 108 T CA -0.256 61.969 62.100 0.209 0.000 1.079 108 T CB 0.341 69.276 68.868 0.112 0.000 0.892 108 T HN 0.262 nan 8.240 nan 0.000 0.514 109 L N 3.785 125.090 121.223 0.135 0.000 2.453 109 L HA 0.111 4.600 4.340 0.248 0.000 0.272 109 L C 1.363 178.189 176.870 -0.073 0.000 1.182 109 L CA -0.226 54.547 54.840 -0.112 0.000 0.858 109 L CB 0.692 42.645 42.059 -0.175 0.000 1.120 109 L HN 0.513 nan 8.230 nan 0.000 0.474 110 V N 0.592 120.433 119.914 -0.122 0.000 2.922 110 V HA 0.067 4.336 4.120 0.248 0.000 0.242 110 V C 0.583 176.622 176.094 -0.092 0.000 1.094 110 V CA 0.920 63.177 62.300 -0.073 0.000 1.106 110 V CB 0.626 32.422 31.823 -0.046 0.000 0.799 110 V HN 0.892 nan 8.190 nan 0.000 0.474 111 S N -0.201 115.412 115.700 -0.145 0.000 2.550 111 S HA 0.675 5.294 4.470 0.248 0.000 0.270 111 S C -1.116 173.384 174.600 -0.167 0.000 1.145 111 S CA -0.784 57.343 58.200 -0.121 0.000 0.852 111 S CB 2.829 65.978 63.200 -0.085 0.000 1.119 111 S HN 0.285 nan 8.310 nan 0.000 0.465 112 K N 0.863 121.191 120.400 -0.120 0.000 2.513 112 K HA 0.528 4.997 4.320 0.248 0.000 0.251 112 K C -1.875 174.685 176.600 -0.067 0.000 0.939 112 K CA -0.506 55.711 56.287 -0.116 0.000 0.793 112 K CB 1.775 34.205 32.500 -0.117 0.000 1.241 112 K HN 0.789 nan 8.250 nan 0.000 0.431 113 K N 3.678 124.046 120.400 -0.054 0.000 2.471 113 K HA 0.402 4.870 4.320 0.248 0.000 0.252 113 K C -1.703 174.884 176.600 -0.022 0.000 0.938 113 K CA -0.751 55.517 56.287 -0.032 0.000 0.796 113 K CB 1.919 34.403 32.500 -0.027 0.000 1.161 113 K HN 0.328 nan 8.250 nan 0.000 0.425 114 V N 3.281 123.186 119.914 -0.014 0.000 2.409 114 V HA 0.423 4.691 4.120 0.248 0.000 0.291 114 V C -0.709 175.384 176.094 -0.001 0.000 1.020 114 V CA -0.649 61.647 62.300 -0.007 0.000 0.848 114 V CB 1.806 33.626 31.823 -0.006 0.000 0.990 114 V HN 0.851 nan 8.190 nan 0.000 0.430 115 T N 3.257 117.811 114.554 0.000 0.000 2.812 115 T HA 0.546 5.045 4.350 0.248 0.000 0.282 115 T C -0.324 174.378 174.700 0.004 0.000 0.990 115 T CA -0.490 61.612 62.100 0.003 0.000 0.960 115 T CB 1.469 70.338 68.868 0.002 0.000 0.948 115 T HN 0.599 nan 8.240 nan 0.000 0.438 116 S N 2.975 118.679 115.700 0.007 0.000 2.502 116 S HA 0.649 5.267 4.470 0.248 0.000 0.304 116 S C -0.652 173.953 174.600 0.008 0.000 1.097 116 S CA -0.998 57.206 58.200 0.007 0.000 1.045 116 S CB 1.772 64.977 63.200 0.008 0.000 1.019 116 S HN 0.688 nan 8.310 nan 0.000 0.481 117 K N 2.259 122.663 120.400 0.006 0.000 2.422 117 K HA 0.478 4.947 4.320 0.248 0.000 0.251 117 K C -1.300 175.304 176.600 0.006 0.000 0.933 117 K CA -0.593 55.697 56.287 0.006 0.000 0.798 117 K CB 1.304 33.806 32.500 0.004 0.000 1.238 117 K HN 0.757 nan 8.250 nan 0.000 0.428 118 D N 2.828 123.232 120.400 0.007 0.000 3.808 118 D HA 0.126 4.915 4.640 0.248 0.000 0.179 118 D C 0.537 176.840 176.300 0.006 0.000 1.365 118 D CA -0.250 53.754 54.000 0.006 0.000 1.305 118 D CB -0.091 40.714 40.800 0.008 0.000 1.303 118 D HN 0.271 nan 8.370 nan 0.000 0.438 119 K N -0.013 120.391 120.400 0.007 0.000 2.057 119 K HA 0.018 4.486 4.320 0.248 0.000 0.206 119 K C 1.464 178.068 176.600 0.006 0.000 1.050 119 K CA 2.529 58.820 56.287 0.007 0.000 0.935 119 K CB -0.079 32.426 32.500 0.009 0.000 0.715 119 K HN 0.543 nan 8.250 nan 0.000 0.439 120 S N -3.931 111.774 115.700 0.007 0.000 4.027 120 S HA 0.001 4.620 4.470 0.248 0.000 0.102 120 S C -0.157 174.449 174.600 0.011 0.000 0.835 120 S CA -0.102 58.104 58.200 0.010 0.000 1.442 120 S CB -0.596 62.611 63.200 0.013 0.000 1.225 120 S HN 0.195 nan 8.310 nan 0.000 0.336 121 S N 0.304 116.011 115.700 0.011 0.000 2.567 121 S HA 0.712 5.331 4.470 0.248 0.000 0.270 121 S C -1.322 173.285 174.600 0.011 0.000 1.152 121 S CA -0.419 57.788 58.200 0.012 0.000 0.835 121 S CB 1.710 64.920 63.200 0.018 0.000 1.115 121 S HN 0.426 nan 8.310 nan 0.000 0.459 122 T N 1.590 116.150 114.554 0.010 0.000 2.807 122 T HA 0.599 5.098 4.350 0.248 0.000 0.279 122 T C -1.088 173.621 174.700 0.016 0.000 0.993 122 T CA -0.480 61.626 62.100 0.010 0.000 0.970 122 T CB 1.417 70.288 68.868 0.005 0.000 0.950 122 T HN 0.710 nan 8.240 nan 0.000 0.441 123 E N 2.682 122.893 120.200 0.019 0.000 2.176 123 E HA 0.329 4.828 4.350 0.248 0.000 0.267 123 E C -1.059 175.554 176.600 0.022 0.000 0.893 123 E CA -0.589 55.828 56.400 0.028 0.000 0.761 123 E CB 1.105 30.825 29.700 0.033 0.000 1.133 123 E HN 0.574 nan 8.360 nan 0.000 0.409 124 E N 3.778 123.994 120.200 0.025 0.000 2.165 124 E HA 0.334 4.832 4.350 0.248 0.000 0.266 124 E C -1.123 175.491 176.600 0.024 0.000 0.889 124 E CA -0.685 55.726 56.400 0.017 0.000 0.756 124 E CB 2.053 31.760 29.700 0.012 0.000 1.131 124 E HN 0.245 nan 8.360 nan 0.000 0.411 125 K N 2.801 123.209 120.400 0.014 0.000 2.270 125 K HA 0.534 5.003 4.320 0.248 0.000 0.255 125 K C -0.592 176.008 176.600 0.000 0.000 0.936 125 K CA -0.523 55.771 56.287 0.011 0.000 0.809 125 K CB 1.823 34.325 32.500 0.003 0.000 1.131 125 K HN 0.367 nan 8.250 nan 0.000 0.427 126 I N 4.444 125.014 120.570 0.000 0.000 2.378 126 I HA 0.384 4.703 4.170 0.248 0.000 0.291 126 I C -0.538 175.570 176.117 -0.014 0.000 0.992 126 I CA -0.808 60.486 61.300 -0.010 0.000 1.154 126 I CB 1.226 39.222 38.000 -0.005 0.000 1.315 126 I HN 0.410 nan 8.210 nan 0.000 0.448 127 I N 7.138 127.693 120.570 -0.025 0.000 2.433 127 I HA 0.493 4.811 4.170 0.248 0.000 0.292 127 I C -0.526 175.571 176.117 -0.033 0.000 1.001 127 I CA -0.438 60.845 61.300 -0.027 0.000 1.119 127 I CB 2.140 40.122 38.000 -0.030 0.000 1.289 127 I HN 0.358 nan 8.210 nan 0.000 0.438 128 I N 4.896 125.451 120.570 -0.025 0.000 2.499 128 I HA 0.226 4.545 4.170 0.248 0.000 0.288 128 I C -0.504 175.601 176.117 -0.019 0.000 1.048 128 I CA -0.415 60.869 61.300 -0.025 0.000 1.062 128 I CB 1.828 39.816 38.000 -0.020 0.000 1.238 128 I HN 0.649 nan 8.210 nan 0.000 0.426 129 D N 5.118 125.507 120.400 -0.018 0.000 2.708 129 D HA -0.190 4.598 4.640 0.248 0.000 0.236 129 D C 1.051 177.346 176.300 -0.008 0.000 1.146 129 D CA 1.676 55.670 54.000 -0.010 0.000 0.662 129 D CB -0.699 40.097 40.800 -0.006 0.000 1.059 129 D HN 1.136 nan 8.370 nan 0.000 0.428 130 G N -1.248 107.545 108.800 -0.011 0.000 2.162 130 G HA2 -0.266 3.843 3.960 0.248 0.000 0.260 130 G HA3 -0.266 3.843 3.960 0.248 0.000 0.260 130 G C 0.283 175.176 174.900 -0.012 0.000 0.976 130 G CA 0.389 45.483 45.100 -0.009 0.000 0.655 130 G HN 0.543 nan 8.290 nan 0.000 0.533 131 I N 0.943 121.505 120.570 -0.014 0.000 2.433 131 I HA 0.429 4.748 4.170 0.248 0.000 0.292 131 I C 0.795 176.901 176.117 -0.017 0.000 1.001 131 I CA -1.742 59.548 61.300 -0.015 0.000 1.119 131 I CB 1.578 39.570 38.000 -0.013 0.000 1.289 131 I HN -0.020 nan 8.210 nan 0.000 0.438 132 I N 6.651 127.209 120.570 -0.020 0.000 2.494 132 I HA 0.033 4.351 4.170 0.248 0.000 0.289 132 I C 1.458 177.567 176.117 -0.014 0.000 1.106 132 I CA 0.263 61.552 61.300 -0.019 0.000 1.369 132 I CB 0.413 38.397 38.000 -0.026 0.000 1.410 132 I HN 0.571 nan 8.210 nan 0.000 0.523 133 I N 2.074 122.641 120.570 -0.005 0.000 3.854 133 I HA 0.362 4.681 4.170 0.248 0.000 0.312 133 I C 0.651 176.779 176.117 0.018 0.000 1.273 133 I CA 0.278 61.580 61.300 0.003 0.000 1.298 133 I CB 0.248 38.248 38.000 -0.000 0.000 1.071 133 I HN 0.526 nan 8.210 nan 0.000 0.428 134 E N 1.809 122.023 120.200 0.024 0.000 2.366 134 E HA 0.484 4.983 4.350 0.248 0.000 0.278 134 E C -1.497 175.140 176.600 0.062 0.000 0.923 134 E CA -0.880 55.549 56.400 0.049 0.000 0.761 134 E CB 2.364 32.084 29.700 0.033 0.000 1.231 134 E HN 0.175 nan 8.360 nan 0.000 0.443 135 K N 4.589 125.061 120.400 0.120 0.000 2.535 135 K HA 0.406 4.874 4.320 0.248 0.000 0.251 135 K C -1.671 175.029 176.600 0.168 0.000 0.942 135 K CA -0.661 55.711 56.287 0.142 0.000 0.798 135 K CB 1.079 33.673 32.500 0.157 0.000 1.267 135 K HN 0.370 nan 8.250 nan 0.000 0.434 136 I N 6.219 126.844 120.570 0.092 0.000 2.447 136 I HA 0.317 4.636 4.170 0.248 0.000 0.287 136 I C -0.285 175.855 176.117 0.040 0.000 1.023 136 I CA -0.638 60.686 61.300 0.040 0.000 1.083 136 I CB 1.601 39.606 38.000 0.009 0.000 1.245 136 I HN 0.630 nan 8.210 nan 0.000 0.434 137 I N 5.097 125.684 120.570 0.027 0.000 2.802 137 I HA 0.107 4.426 4.170 0.248 0.000 0.307 137 I C 0.436 176.546 176.117 -0.011 0.000 1.232 137 I CA -0.342 60.972 61.300 0.024 0.000 1.060 137 I CB 0.214 38.250 38.000 0.059 0.000 1.866 137 I HN 0.510 nan 8.210 nan 0.000 0.568 138 T N 1.961 116.504 114.554 -0.019 0.000 2.647 138 T HA -0.118 4.381 4.350 0.248 0.000 0.238 138 T C 1.152 175.848 174.700 -0.007 0.000 1.019 138 T CA 0.540 62.630 62.100 -0.017 0.000 1.151 138 T CB 0.947 69.808 68.868 -0.012 0.000 1.026 138 T HN 0.551 nan 8.240 nan 0.000 0.463 139 R N 1.677 122.171 120.500 -0.010 0.000 2.977 139 R HA 0.473 4.962 4.340 0.248 0.000 0.161 139 R C 1.555 177.855 176.300 -0.001 0.000 0.805 139 R CA 0.641 56.739 56.100 -0.004 0.000 1.044 139 R CB 0.215 30.509 30.300 -0.010 0.000 1.433 139 R HN 0.744 nan 8.270 nan 0.000 0.570 140 A N 1.042 123.858 122.820 -0.006 0.000 2.541 140 A HA -0.139 4.330 4.320 0.248 0.000 0.218 140 A C 0.180 177.761 177.584 -0.006 0.000 2.767 140 A CA 0.547 52.582 52.037 -0.004 0.000 1.578 140 A CB -1.059 17.942 19.000 0.002 0.000 0.294 140 A HN 0.369 nan 8.150 nan 0.000 0.531 141 D N 0.175 120.570 120.400 -0.008 0.000 2.340 141 D HA 0.401 5.190 4.640 0.248 0.000 0.220 141 D C 1.385 177.673 176.300 -0.019 0.000 1.039 141 D CA 1.421 55.413 54.000 -0.012 0.000 0.866 141 D CB 0.011 40.805 40.800 -0.011 0.000 0.913 141 D HN 1.779 nan 8.370 nan 0.000 0.523 142 G N 0.001 108.788 108.800 -0.021 0.000 2.232 142 G HA2 -0.260 3.849 3.960 0.248 0.000 0.226 142 G HA3 -0.260 3.849 3.960 0.248 0.000 0.226 142 G C 0.576 175.453 174.900 -0.038 0.000 0.996 142 G CA 0.249 45.333 45.100 -0.027 0.000 0.626 142 G HN 0.758 nan 8.290 nan 0.000 0.509 143 T N -1.009 113.519 114.554 -0.043 0.000 2.813 143 T HA 0.589 5.088 4.350 0.248 0.000 0.297 143 T C 0.154 174.822 174.700 -0.054 0.000 1.036 143 T CA 0.604 62.668 62.100 -0.061 0.000 1.044 143 T CB 1.785 70.612 68.868 -0.068 0.000 0.993 143 T HN 1.322 nan 8.240 nan 0.000 0.535 144 R N 0.832 121.289 120.500 -0.071 0.000 2.626 144 R HA 0.606 5.095 4.340 0.248 0.000 0.274 144 R C -1.846 174.388 176.300 -0.110 0.000 1.031 144 R CA -1.014 55.042 56.100 -0.073 0.000 0.898 144 R CB 1.297 31.558 30.300 -0.065 0.000 1.222 144 R HN 0.651 nan 8.270 nan 0.000 0.455 145 L N 2.691 123.835 121.223 -0.131 0.000 2.307 145 L HA 0.477 4.966 4.340 0.248 0.000 0.284 145 L C -0.416 176.249 176.870 -0.341 0.000 1.023 145 L CA -0.526 54.153 54.840 -0.269 0.000 0.810 145 L CB 1.904 43.803 42.059 -0.265 0.000 1.231 145 L HN 0.692 nan 8.230 nan 0.000 0.423 146 E N 3.680 123.616 120.200 -0.440 0.000 2.216 146 E HA 0.349 4.848 4.350 0.248 0.000 0.260 146 E C -1.744 174.638 176.600 -0.364 0.000 0.880 146 E CA -0.636 55.590 56.400 -0.289 0.000 0.765 146 E CB 1.990 31.601 29.700 -0.149 0.000 1.174 146 E HN 0.317 nan 8.360 nan 0.000 0.417 147 Y N 0.941 121.236 120.300 -0.008 0.000 2.352 147 Y HA 0.427 5.124 4.550 0.245 0.000 0.339 147 Y C 0.603 176.498 175.900 -0.008 0.000 0.992 147 Y CA -0.550 57.545 58.100 -0.008 0.000 1.100 147 Y CB 2.249 40.703 38.460 -0.009 0.000 1.192 147 Y HN 0.342 nan 8.280 nan 0.000 0.458 148 T N 0.465 115.098 114.554 0.133 0.000 2.865 148 T HA 0.537 5.036 4.350 0.248 0.000 0.294 148 T C 0.522 175.258 174.700 0.059 0.000 1.119 148 T CA -0.156 61.987 62.100 0.072 0.000 1.007 148 T CB 1.141 70.031 68.868 0.036 0.000 1.225 148 T HN 1.155 nan 8.240 nan 0.000 0.515 149 G N 2.075 110.897 108.800 0.036 0.000 2.305 149 G HA2 -0.196 3.913 3.960 0.248 0.000 0.287 149 G HA3 -0.196 3.913 3.960 0.248 0.000 0.287 149 G C 0.131 175.045 174.900 0.023 0.000 1.036 149 G CA 0.574 45.689 45.100 0.024 0.000 0.887 149 G HN 0.878 nan 8.290 nan 0.000 0.505 150 I N -0.287 120.297 120.570 0.023 0.000 2.496 150 I HA 0.274 4.592 4.170 0.248 0.000 0.285 150 I C 0.927 177.043 176.117 -0.003 0.000 1.080 150 I CA -0.068 61.236 61.300 0.008 0.000 1.404 150 I CB 0.828 38.826 38.000 -0.003 0.000 1.403 150 I HN 0.046 nan 8.210 nan 0.000 0.539 151 K N 2.938 123.333 120.400 -0.008 0.000 2.177 151 K HA 0.264 4.733 4.320 0.248 0.000 0.238 151 K C 1.208 177.799 176.600 -0.016 0.000 1.015 151 K CA -0.420 55.861 56.287 -0.010 0.000 0.922 151 K CB 1.154 33.649 32.500 -0.008 0.000 1.127 151 K HN 0.673 nan 8.250 nan 0.000 0.469 152 S N 0.320 116.012 115.700 -0.013 0.000 2.419 152 S HA -0.204 4.415 4.470 0.248 0.000 0.235 152 S C 1.303 175.892 174.600 -0.018 0.000 1.019 152 S CA 1.756 59.947 58.200 -0.015 0.000 0.982 152 S CB -0.397 62.797 63.200 -0.011 0.000 0.789 152 S HN 0.827 nan 8.310 nan 0.000 0.490 153 D N 0.942 121.332 120.400 -0.017 0.000 2.349 153 D HA 0.157 4.945 4.640 0.248 0.000 0.224 153 D C 1.421 177.705 176.300 -0.027 0.000 1.029 153 D CA 0.784 54.773 54.000 -0.019 0.000 0.879 153 D CB -0.572 40.219 40.800 -0.015 0.000 0.906 153 D HN 0.608 nan 8.370 nan 0.000 0.528 154 G N 0.233 109.013 108.800 -0.033 0.000 2.195 154 G HA2 -0.276 3.832 3.960 0.248 0.000 0.246 154 G HA3 -0.276 3.832 3.960 0.248 0.000 0.246 154 G C 0.377 175.246 174.900 -0.052 0.000 0.984 154 G CA 0.411 45.481 45.100 -0.050 0.000 0.633 154 G HN 0.773 nan 8.290 nan 0.000 0.525 155 S N -0.228 115.453 115.700 -0.031 0.000 2.632 155 S HA 0.891 5.510 4.470 0.248 0.000 0.271 155 S C 0.472 175.068 174.600 -0.006 0.000 1.260 155 S CA 0.593 58.782 58.200 -0.019 0.000 1.010 155 S CB 2.465 65.659 63.200 -0.010 0.000 0.965 155 S HN 2.089 nan 8.310 nan 0.000 0.534 156 G N 0.622 109.432 108.800 0.015 0.000 2.342 156 G HA2 0.416 4.525 3.960 0.248 0.000 0.297 156 G HA3 0.416 4.525 3.960 0.248 0.000 0.297 156 G C -1.931 173.012 174.900 0.071 0.000 1.313 156 G CA -0.981 44.145 45.100 0.042 0.000 0.830 156 G HN 0.588 nan 8.290 nan 0.000 0.506 157 K N -0.025 120.425 120.400 0.083 0.000 2.130 157 K HA 0.763 5.232 4.320 0.248 0.000 0.268 157 K C -0.318 176.349 176.600 0.112 0.000 0.983 157 K CA -0.335 55.997 56.287 0.075 0.000 0.893 157 K CB 1.873 34.398 32.500 0.041 0.000 1.066 157 K HN 0.927 nan 8.250 nan 0.000 0.450 158 A N 2.915 125.776 122.820 0.068 0.000 2.393 158 A HA 0.606 5.075 4.320 0.248 0.000 0.306 158 A C -0.997 176.540 177.584 -0.078 0.000 1.050 158 A CA -0.786 51.238 52.037 -0.021 0.000 0.724 158 A CB 1.062 20.104 19.000 0.069 0.000 1.248 158 A HN 0.636 nan 8.150 nan 0.000 0.424 159 K N 1.113 121.418 120.400 -0.158 0.000 2.371 159 K HA 0.512 4.981 4.320 0.248 0.000 0.251 159 K C -1.066 175.436 176.600 -0.165 0.000 0.934 159 K CA -0.491 55.726 56.287 -0.116 0.000 0.798 159 K CB 2.869 35.322 32.500 -0.079 0.000 1.204 159 K HN 0.744 nan 8.250 nan 0.000 0.427 160 E N 2.407 122.542 120.200 -0.108 0.000 2.114 160 E HA 0.206 4.705 4.350 0.248 0.000 0.266 160 E C -1.189 175.348 176.600 -0.105 0.000 0.896 160 E CA -0.705 55.629 56.400 -0.111 0.000 0.750 160 E CB 1.226 30.884 29.700 -0.070 0.000 1.121 160 E HN 0.232 nan 8.360 nan 0.000 0.413 161 V N 6.727 126.571 119.914 -0.118 0.000 2.389 161 V HA 0.265 4.534 4.120 0.248 0.000 0.264 161 V C 0.231 176.226 176.094 -0.165 0.000 1.049 161 V CA -0.171 62.054 62.300 -0.125 0.000 0.932 161 V CB 0.245 32.011 31.823 -0.095 0.000 1.011 161 V HN 0.641 nan 8.190 nan 0.000 0.475 162 L N 3.394 124.457 121.223 -0.266 0.000 2.260 162 L HA 0.587 5.076 4.340 0.248 0.000 0.265 162 L C 0.397 177.063 176.870 -0.340 0.000 1.015 162 L CA -1.071 53.553 54.840 -0.361 0.000 0.826 162 L CB 1.430 43.106 42.059 -0.638 0.000 1.373 162 L HN 0.430 nan 8.230 nan 0.000 0.450 163 K N 0.493 120.720 120.400 -0.289 0.000 2.294 163 K HA 0.280 4.749 4.320 0.248 0.000 0.288 163 K C 0.594 177.101 176.600 -0.155 0.000 1.072 163 K CA 0.954 57.141 56.287 -0.167 0.000 0.960 163 K CB -0.247 32.200 32.500 -0.089 0.000 1.043 163 K HN 0.793 nan 8.250 nan 0.000 0.455 164 G N 3.276 112.030 108.800 -0.077 0.000 2.259 164 G HA2 -0.261 3.848 3.960 0.248 0.000 0.217 164 G HA3 -0.261 3.848 3.960 0.248 0.000 0.217 164 G C -0.692 174.321 174.900 0.188 0.000 1.001 164 G CA 0.305 45.457 45.100 0.087 0.000 0.627 164 G HN 0.763 nan 8.290 nan 0.000 0.501 165 Y N -2.458 117.835 120.300 -0.011 0.000 2.750 165 Y HA 0.727 5.424 4.550 0.245 0.000 0.335 165 Y C -0.961 174.932 175.900 -0.011 0.000 1.252 165 Y CA -1.477 56.617 58.100 -0.010 0.000 1.064 165 Y CB 0.929 39.384 38.460 -0.008 0.000 1.321 165 Y HN 0.520 nan 8.280 nan 0.000 0.451 166 V N 2.655 122.658 119.914 0.148 0.000 2.638 166 V HA 0.496 4.765 4.120 0.248 0.000 0.306 166 V C -0.541 175.635 176.094 0.136 0.000 1.052 166 V CA -0.806 61.525 62.300 0.051 0.000 0.885 166 V CB 1.675 33.508 31.823 0.017 0.000 0.999 166 V HN 0.716 nan 8.190 nan 0.000 0.424 167 L N 4.097 125.379 121.223 0.099 0.000 2.343 167 L HA 0.663 5.152 4.340 0.248 0.000 0.275 167 L C 0.041 176.933 176.870 0.037 0.000 1.056 167 L CA -0.435 54.465 54.840 0.099 0.000 0.804 167 L CB 1.437 43.566 42.059 0.116 0.000 1.203 167 L HN 0.628 nan 8.230 nan 0.000 0.440 168 E N 0.728 120.949 120.200 0.034 0.000 2.277 168 E HA 0.783 5.282 4.350 0.248 0.000 0.266 168 E C -0.305 176.305 176.600 0.016 0.000 0.901 168 E CA -0.700 55.709 56.400 0.015 0.000 0.782 168 E CB 2.716 32.425 29.700 0.015 0.000 1.228 168 E HN 0.758 nan 8.360 nan 0.000 0.424 169 G N 0.467 109.275 108.800 0.014 0.000 2.450 169 G HA2 0.429 4.538 3.960 0.248 0.000 0.273 169 G HA3 0.429 4.538 3.960 0.248 0.000 0.273 169 G C -1.084 173.835 174.900 0.031 0.000 1.221 169 G CA -0.134 44.977 45.100 0.020 0.000 0.900 169 G HN 0.566 nan 8.290 nan 0.000 0.483 170 T N -2.128 112.451 114.554 0.041 0.000 2.901 170 T HA 0.728 5.227 4.350 0.248 0.000 0.293 170 T C -1.327 173.419 174.700 0.077 0.000 1.084 170 T CA -0.638 61.493 62.100 0.052 0.000 1.008 170 T CB 2.096 70.981 68.868 0.028 0.000 1.170 170 T HN 1.265 nan 8.240 nan 0.000 0.509 171 L N 1.790 123.059 121.223 0.078 0.000 2.346 171 L HA 0.851 5.340 4.340 0.248 0.000 0.274 171 L C 0.022 176.890 176.870 -0.004 0.000 1.007 171 L CA 0.082 54.951 54.840 0.049 0.000 0.818 171 L CB 2.072 44.157 42.059 0.043 0.000 1.284 171 L HN 1.240 nan 8.230 nan 0.000 0.424 172 T N 0.813 115.349 114.554 -0.030 0.000 2.864 172 T HA 0.687 5.185 4.350 0.248 0.000 0.289 172 T C 0.915 175.578 174.700 -0.062 0.000 1.082 172 T CA -0.205 61.872 62.100 -0.038 0.000 1.009 172 T CB 1.168 70.020 68.868 -0.027 0.000 1.234 172 T HN 0.728 nan 8.240 nan 0.000 0.526 173 A N 0.374 123.162 122.820 -0.053 0.000 1.940 173 A HA -0.083 4.386 4.320 0.248 0.000 0.219 173 A C 2.181 179.732 177.584 -0.056 0.000 1.176 173 A CA 1.570 53.572 52.037 -0.058 0.000 0.631 173 A CB -0.924 18.051 19.000 -0.042 0.000 0.814 173 A HN 0.847 nan 8.150 nan 0.000 0.446 174 E N 0.035 120.208 120.200 -0.044 0.000 2.046 174 E HA -0.050 4.448 4.350 0.248 0.000 0.190 174 E C 0.704 177.278 176.600 -0.043 0.000 0.982 174 E CA 1.514 57.891 56.400 -0.039 0.000 0.800 174 E CB -0.109 29.573 29.700 -0.030 0.000 0.756 174 E HN 0.899 nan 8.360 nan 0.000 0.449 175 K N -1.255 119.118 120.400 -0.045 0.000 2.642 175 K HA 0.342 4.811 4.320 0.248 0.000 0.290 175 K C -1.133 175.455 176.600 -0.021 0.000 1.006 175 K CA -0.605 55.659 56.287 -0.037 0.000 0.869 175 K CB 1.165 33.644 32.500 -0.036 0.000 1.499 175 K HN -0.287 nan 8.250 nan 0.000 0.403 176 T N 1.453 116.015 114.554 0.013 0.000 2.837 176 T HA 0.422 4.921 4.350 0.248 0.000 0.285 176 T C -0.858 173.859 174.700 0.028 0.000 0.984 176 T CA -0.255 61.889 62.100 0.075 0.000 1.049 176 T CB 1.262 70.252 68.868 0.204 0.000 0.947 176 T HN 0.500 nan 8.240 nan 0.000 0.472 177 T N 3.977 118.547 114.554 0.026 0.000 2.906 177 T HA 0.470 4.969 4.350 0.248 0.000 0.302 177 T C -0.379 174.323 174.700 0.003 0.000 1.002 177 T CA -0.578 61.517 62.100 -0.008 0.000 0.988 177 T CB 0.391 69.246 68.868 -0.022 0.000 0.972 177 T HN 0.324 nan 8.240 nan 0.000 0.447 178 L N 3.210 124.430 121.223 -0.005 0.000 2.307 178 L HA 0.773 5.262 4.340 0.248 0.000 0.282 178 L C -0.384 176.489 176.870 0.006 0.000 1.051 178 L CA -1.001 53.844 54.840 0.009 0.000 0.804 178 L CB 1.423 43.495 42.059 0.022 0.000 1.197 178 L HN 0.303 nan 8.230 nan 0.000 0.431 179 V N 3.673 123.595 119.914 0.014 0.000 2.656 179 V HA 0.530 4.799 4.120 0.248 0.000 0.307 179 V C -0.346 175.761 176.094 0.022 0.000 1.051 179 V CA -0.651 61.655 62.300 0.011 0.000 0.893 179 V CB 2.456 34.281 31.823 0.003 0.000 0.999 179 V HN 0.426 nan 8.190 nan 0.000 0.426 180 V N 4.585 124.512 119.914 0.022 0.000 2.531 180 V HA 0.526 4.795 4.120 0.248 0.000 0.301 180 V C -0.298 175.803 176.094 0.012 0.000 1.034 180 V CA -0.913 61.398 62.300 0.019 0.000 0.865 180 V CB 1.920 33.758 31.823 0.025 0.000 0.995 180 V HN 0.836 nan 8.190 nan 0.000 0.424 181 K N 2.986 123.390 120.400 0.007 0.000 2.207 181 K HA 0.773 5.241 4.320 0.248 0.000 0.255 181 K C -0.954 175.647 176.600 0.002 0.000 0.941 181 K CA -0.771 55.519 56.287 0.004 0.000 0.825 181 K CB 2.367 34.869 32.500 0.003 0.000 1.119 181 K HN 0.683 nan 8.250 nan 0.000 0.430 182 E N 1.393 121.594 120.200 0.002 0.000 2.334 182 E HA 0.340 4.839 4.350 0.248 0.000 0.280 182 E C 0.049 176.650 176.600 0.002 0.000 0.899 182 E CA 0.260 56.661 56.400 0.000 0.000 0.813 182 E CB 0.936 30.636 29.700 -0.000 0.000 1.318 182 E HN 0.693 nan 8.360 nan 0.000 0.399 183 G N 3.291 112.092 108.800 0.001 0.000 2.622 183 G HA2 -0.403 3.705 3.960 0.248 0.000 0.307 183 G HA3 -0.403 3.705 3.960 0.248 0.000 0.307 183 G C 0.948 175.849 174.900 0.002 0.000 1.226 183 G CA 0.906 46.007 45.100 0.001 0.000 0.997 183 G HN 1.142 nan 8.290 nan 0.000 0.551 184 T N -1.233 113.323 114.554 0.003 0.000 3.129 184 T HA 0.489 4.988 4.350 0.248 0.000 0.251 184 T C 0.745 175.448 174.700 0.004 0.000 1.117 184 T CA 0.825 62.927 62.100 0.003 0.000 1.034 184 T CB 0.181 69.050 68.868 0.003 0.000 0.968 184 T HN 0.902 nan 8.240 nan 0.000 0.526 185 V N 1.967 121.884 119.914 0.006 0.000 2.481 185 V HA 0.482 4.750 4.120 0.248 0.000 0.286 185 V C 0.084 176.183 176.094 0.007 0.000 1.042 185 V CA -0.539 61.766 62.300 0.008 0.000 0.928 185 V CB 1.497 33.328 31.823 0.013 0.000 0.986 185 V HN 0.362 nan 8.190 nan 0.000 0.462 186 T N 5.854 120.411 114.554 0.006 0.000 2.840 186 T HA 0.510 5.009 4.350 0.248 0.000 0.287 186 T C -0.753 173.949 174.700 0.003 0.000 0.991 186 T CA -0.279 61.823 62.100 0.003 0.000 0.964 186 T CB 1.256 70.122 68.868 -0.003 0.000 0.954 186 T HN 0.415 nan 8.240 nan 0.000 0.438 187 L N 3.458 124.687 121.223 0.009 0.000 2.282 187 L HA 0.675 5.164 4.340 0.248 0.000 0.288 187 L C -0.413 176.448 176.870 -0.014 0.000 1.033 187 L CA 0.152 54.998 54.840 0.010 0.000 0.807 187 L CB 1.295 43.383 42.059 0.049 0.000 1.209 187 L HN 0.541 nan 8.230 nan 0.000 0.423 188 S N 4.846 120.510 115.700 -0.059 0.000 2.596 188 S HA 0.413 5.032 4.470 0.248 0.000 0.318 188 S C -0.679 173.817 174.600 -0.173 0.000 1.097 188 S CA -0.697 57.451 58.200 -0.088 0.000 1.080 188 S CB 1.034 64.181 63.200 -0.087 0.000 0.991 188 S HN 0.533 nan 8.310 nan 0.000 0.471 189 K N 3.693 124.004 120.400 -0.148 0.000 2.264 189 K HA 0.246 4.715 4.320 0.248 0.000 0.277 189 K C -0.887 175.604 176.600 -0.181 0.000 1.067 189 K CA -0.502 55.643 56.287 -0.236 0.000 0.900 189 K CB 0.250 32.679 32.500 -0.118 0.000 1.124 189 K HN 0.482 nan 8.250 nan 0.000 0.469 190 N N 4.961 123.513 118.700 -0.246 0.000 2.456 190 N HA 0.339 5.228 4.740 0.248 0.000 0.288 190 N C -0.585 174.846 175.510 -0.133 0.000 1.059 190 N CA -0.268 52.683 53.050 -0.164 0.000 0.946 190 N CB 1.360 39.739 38.487 -0.180 0.000 1.150 190 N HN 0.503 nan 8.380 nan 0.000 0.479 191 I N 1.017 121.554 120.570 -0.054 0.000 2.418 191 I HA 0.150 4.469 4.170 0.248 0.000 0.287 191 I C 0.859 176.973 176.117 -0.005 0.000 1.008 191 I CA -0.712 60.580 61.300 -0.014 0.000 1.104 191 I CB 1.574 39.600 38.000 0.043 0.000 1.264 191 I HN 0.441 nan 8.210 nan 0.000 0.438 192 S N 5.364 121.058 115.700 -0.010 0.000 2.617 192 S HA 0.244 4.863 4.470 0.248 0.000 0.259 192 S C 0.964 175.560 174.600 -0.006 0.000 1.301 192 S CA -0.428 57.765 58.200 -0.011 0.000 0.984 192 S CB 1.056 64.253 63.200 -0.005 0.000 0.954 192 S HN 0.645 nan 8.310 nan 0.000 0.572 193 K N 0.543 120.932 120.400 -0.020 0.000 2.147 193 K HA -0.037 4.431 4.320 0.248 0.000 0.205 193 K C 2.161 178.757 176.600 -0.007 0.000 1.049 193 K CA 1.345 57.616 56.287 -0.027 0.000 0.936 193 K CB -0.447 32.031 32.500 -0.037 0.000 0.722 193 K HN 0.542 nan 8.250 nan 0.000 0.446 194 S N -0.225 115.477 115.700 0.003 0.000 2.515 194 S HA -0.005 4.614 4.470 0.248 0.000 0.231 194 S C 1.321 175.936 174.600 0.025 0.000 0.987 194 S CA 0.916 59.124 58.200 0.013 0.000 0.936 194 S CB 0.156 63.365 63.200 0.015 0.000 0.766 194 S HN 0.644 nan 8.310 nan 0.000 0.528 195 G N 1.373 110.191 108.800 0.029 0.000 2.176 195 G HA2 -0.237 3.871 3.960 0.248 0.000 0.232 195 G HA3 -0.237 3.871 3.960 0.248 0.000 0.232 195 G C -0.136 174.791 174.900 0.044 0.000 0.986 195 G CA 0.076 45.202 45.100 0.043 0.000 0.643 195 G HN 0.486 nan 8.290 nan 0.000 0.522 196 E N 0.818 121.040 120.200 0.037 0.000 2.290 196 E HA 0.504 5.002 4.350 0.248 0.000 0.277 196 E C 0.471 177.086 176.600 0.026 0.000 1.035 196 E CA -0.357 56.072 56.400 0.048 0.000 0.873 196 E CB 1.072 30.803 29.700 0.052 0.000 1.029 196 E HN 0.261 nan 8.360 nan 0.000 0.419 197 V N 5.045 124.985 119.914 0.043 0.000 2.461 197 V HA 0.389 4.658 4.120 0.248 0.000 0.275 197 V C -0.051 175.978 176.094 -0.108 0.000 1.047 197 V CA -0.052 62.224 62.300 -0.039 0.000 0.955 197 V CB 0.910 32.742 31.823 0.015 0.000 0.988 197 V HN 0.822 nan 8.190 nan 0.000 0.471 198 S N 4.241 119.695 115.700 -0.411 0.000 2.570 198 S HA 0.889 5.508 4.470 0.248 0.000 0.286 198 S C -1.117 172.720 174.600 -1.271 0.000 1.099 198 S CA -0.767 56.846 58.200 -0.978 0.000 0.913 198 S CB 2.161 65.030 63.200 -0.551 0.000 1.085 198 S HN 0.381 nan 8.310 nan 0.000 0.480 199 V N 1.300 120.051 119.914 -1.937 0.000 2.789 199 V HA 0.676 4.945 4.120 0.248 0.000 0.311 199 V C -0.473 175.244 176.094 -0.628 0.000 1.073 199 V CA -0.548 61.071 62.300 -1.135 0.000 0.921 199 V CB 1.729 32.788 31.823 -1.274 0.000 1.009 199 V HN 1.041 nan 8.190 nan 0.000 0.426 200 E N 2.729 122.730 120.200 -0.332 0.000 2.369 200 E HA 0.748 5.247 4.350 0.248 0.000 0.270 200 E C -1.993 174.564 176.600 -0.071 0.000 0.909 200 E CA -0.788 55.525 56.400 -0.146 0.000 0.775 200 E CB 2.983 32.608 29.700 -0.124 0.000 1.270 200 E HN 0.626 nan 8.360 nan 0.000 0.445 201 L N 2.949 124.163 121.223 -0.015 0.000 2.408 201 L HA 0.593 5.081 4.340 0.248 0.000 0.268 201 L C -1.596 175.277 176.870 0.006 0.000 0.986 201 L CA -0.537 54.307 54.840 0.007 0.000 0.820 201 L CB 1.889 43.971 42.059 0.038 0.000 1.303 201 L HN 0.554 nan 8.230 nan 0.000 0.411 202 N N 1.795 120.497 118.700 0.003 0.000 2.260 202 N HA 0.431 5.320 4.740 0.248 0.000 0.293 202 N C -2.069 173.444 175.510 0.005 0.000 1.058 202 N CA -0.495 52.557 53.050 0.003 0.000 0.824 202 N CB 2.008 40.493 38.487 -0.003 0.000 1.551 202 N HN 0.566 nan 8.380 nan 0.000 0.475 203 D N 0.449 120.853 120.400 0.006 0.000 2.502 203 D HA 0.258 5.046 4.640 0.248 0.000 0.249 203 D C 0.494 176.796 176.300 0.004 0.000 1.092 203 D CA -0.387 53.616 54.000 0.006 0.000 0.839 203 D CB 1.659 42.464 40.800 0.008 0.000 1.264 203 D HN 0.629 nan 8.370 nan 0.000 0.511 204 T N 0.147 114.702 114.554 0.003 0.000 3.100 204 T HA 0.014 4.512 4.350 0.248 0.000 0.253 204 T C 0.703 175.404 174.700 0.002 0.000 1.118 204 T CA -0.352 61.749 62.100 0.002 0.000 1.058 204 T CB -0.052 68.816 68.868 0.001 0.000 0.953 204 T HN 0.250 nan 8.240 nan 0.000 0.515 205 D N 2.694 123.095 120.400 0.002 0.000 2.658 205 D HA -0.027 4.761 4.640 0.248 0.000 0.230 205 D C 1.237 177.538 176.300 0.002 0.000 1.118 205 D CA 0.521 54.522 54.000 0.002 0.000 0.848 205 D CB 0.959 41.761 40.800 0.003 0.000 1.160 205 D HN 0.447 nan 8.370 nan 0.000 0.497 206 S N 1.297 116.997 115.700 0.001 0.000 2.517 206 S HA 0.019 4.638 4.470 0.248 0.000 0.214 206 S C 0.951 175.552 174.600 0.000 0.000 0.991 206 S CA -0.395 57.805 58.200 0.001 0.000 0.906 206 S CB 0.234 63.434 63.200 0.000 0.000 0.789 206 S HN 0.316 nan 8.310 nan 0.000 0.513 207 S N 1.137 116.837 115.700 0.001 0.000 2.499 207 S HA 0.631 5.250 4.470 0.248 0.000 0.275 207 S C 1.255 175.855 174.600 -0.000 0.000 1.257 207 S CA -0.152 58.049 58.200 0.000 0.000 1.050 207 S CB 0.970 64.170 63.200 0.000 0.000 0.937 207 S HN 0.473 nan 8.310 nan 0.000 0.490 208 A N 5.036 127.855 122.820 -0.001 0.000 2.024 208 A HA 0.074 4.543 4.320 0.248 0.000 0.220 208 A C 2.285 179.867 177.584 -0.002 0.000 1.164 208 A CA 1.794 53.830 52.037 -0.002 0.000 0.643 208 A CB -1.119 17.879 19.000 -0.002 0.000 0.806 208 A HN 1.196 nan 8.150 nan 0.000 0.451 209 A N -0.751 122.068 122.820 -0.001 0.000 1.930 209 A HA -0.001 4.467 4.320 0.248 0.000 0.217 209 A C 2.207 179.790 177.584 -0.001 0.000 1.175 209 A CA 2.307 54.343 52.037 -0.001 0.000 0.627 209 A CB -0.612 18.388 19.000 -0.000 0.000 0.815 209 A HN 0.817 nan 8.150 nan 0.000 0.443 210 T N -4.160 110.395 114.554 0.000 0.000 2.975 210 T HA 0.237 4.736 4.350 0.248 0.000 0.261 210 T C 0.594 175.296 174.700 0.003 0.000 0.984 210 T CA 0.030 62.131 62.100 0.002 0.000 0.911 210 T CB -0.215 68.654 68.868 0.002 0.000 1.127 210 T HN 0.292 nan 8.240 nan 0.000 0.514 211 K N 2.099 122.500 120.400 0.002 0.000 2.451 211 K HA 0.185 4.654 4.320 0.248 0.000 0.280 211 K C -0.823 175.779 176.600 0.005 0.000 1.020 211 K CA -0.144 56.145 56.287 0.003 0.000 1.008 211 K CB 0.381 32.882 32.500 0.002 0.000 0.917 211 K HN -0.049 nan 8.250 nan 0.000 0.478 212 K N 2.365 122.770 120.400 0.008 0.000 2.234 212 K HA 0.192 4.661 4.320 0.248 0.000 0.282 212 K C -0.466 176.142 176.600 0.014 0.000 1.039 212 K CA -0.232 56.062 56.287 0.013 0.000 0.928 212 K CB 1.713 34.225 32.500 0.020 0.000 1.039 212 K HN 0.738 nan 8.250 nan 0.000 0.470 213 T N -1.075 113.488 114.554 0.014 0.000 2.916 213 T HA 0.907 5.406 4.350 0.248 0.000 0.292 213 T C -0.852 173.866 174.700 0.031 0.000 1.064 213 T CA -1.096 61.015 62.100 0.019 0.000 1.011 213 T CB 1.990 70.865 68.868 0.011 0.000 1.152 213 T HN 0.441 nan 8.240 nan 0.000 0.510 214 A N 0.273 123.120 122.820 0.044 0.000 2.574 214 A HA 0.898 5.367 4.320 0.248 0.000 0.297 214 A C -0.854 176.782 177.584 0.088 0.000 1.062 214 A CA -0.755 51.324 52.037 0.071 0.000 0.686 214 A CB 1.268 20.326 19.000 0.098 0.000 1.285 214 A HN 1.628 nan 8.150 nan 0.000 0.403 215 A N 1.382 124.265 122.820 0.105 0.000 2.331 215 A HA 0.661 5.130 4.320 0.248 0.000 0.320 215 A C -0.733 176.972 177.584 0.201 0.000 1.138 215 A CA -0.368 51.741 52.037 0.121 0.000 0.790 215 A CB 0.732 19.770 19.000 0.063 0.000 1.206 215 A HN 1.254 nan 8.150 nan 0.000 0.470 216 W N 4.004 125.309 121.300 0.008 0.000 2.361 216 W HA 0.382 5.037 4.660 -0.007 0.000 0.309 216 W C -0.991 175.535 176.519 0.011 0.000 1.122 216 W CA -0.529 56.819 57.345 0.005 0.000 1.208 216 W CB 1.148 30.593 29.460 -0.026 0.000 1.246 216 W HN 0.716 nan 8.180 nan 0.000 0.490 217 N N 3.145 121.419 118.700 -0.710 0.000 2.558 217 N HA 0.052 4.940 4.740 0.248 0.000 0.242 217 N C 0.890 175.791 175.510 -1.015 0.000 0.979 217 N CA 0.057 52.732 53.050 -0.626 0.000 0.931 217 N CB 1.422 39.702 38.487 -0.346 0.000 1.122 217 N HN 0.390 nan 8.380 nan 0.000 0.508 218 S N 1.449 116.720 115.700 -0.715 0.000 2.399 218 S HA -0.091 4.528 4.470 0.248 0.000 0.231 218 S C 1.910 176.379 174.600 -0.219 0.000 1.022 218 S CA 1.036 59.029 58.200 -0.345 0.000 0.983 218 S CB -0.545 62.685 63.200 0.049 0.000 0.803 218 S HN 0.523 nan 8.310 nan 0.000 0.480 219 G N 1.675 110.357 108.800 -0.197 0.000 2.448 219 G HA2 -0.075 4.033 3.960 0.248 0.000 0.219 219 G HA3 -0.075 4.033 3.960 0.248 0.000 0.219 219 G C 1.409 176.235 174.900 -0.124 0.000 1.127 219 G CA 1.352 46.380 45.100 -0.119 0.000 0.766 219 G HN 0.752 nan 8.290 nan 0.000 0.552 220 T N -4.192 110.241 114.554 -0.202 0.000 3.043 220 T HA 0.403 4.902 4.350 0.248 0.000 0.272 220 T C 0.978 175.570 174.700 -0.180 0.000 0.990 220 T CA 0.857 62.865 62.100 -0.153 0.000 0.897 220 T CB 0.263 69.050 68.868 -0.136 0.000 1.111 220 T HN 0.295 nan 8.240 nan 0.000 0.529 221 S N 1.044 116.552 115.700 -0.320 0.000 3.614 221 S HA -0.144 4.475 4.470 0.248 0.000 0.360 221 S C -0.075 174.379 174.600 -0.243 0.000 1.023 221 S CA 0.977 59.006 58.200 -0.285 0.000 1.114 221 S CB -1.754 61.526 63.200 0.132 0.000 0.907 221 S HN 0.845 nan 8.310 nan 0.000 0.470 222 T N 1.900 116.103 114.554 -0.586 0.000 2.848 222 T HA 0.582 5.081 4.350 0.248 0.000 0.285 222 T C -0.687 173.989 174.700 -0.041 0.000 0.995 222 T CA -0.543 61.487 62.100 -0.117 0.000 0.970 222 T CB 1.576 70.403 68.868 -0.067 0.000 0.976 222 T HN 0.318 nan 8.240 nan 0.000 0.441 223 L N 3.513 124.974 121.223 0.395 0.000 2.265 223 L HA 0.553 5.042 4.340 0.248 0.000 0.289 223 L C -0.200 176.828 176.870 0.263 0.000 1.033 223 L CA 0.142 55.247 54.840 0.441 0.000 0.814 223 L CB 1.056 43.443 42.059 0.546 0.000 1.203 223 L HN 0.608 nan 8.230 nan 0.000 0.423 224 T N 6.550 121.215 114.554 0.185 0.000 2.749 224 T HA 0.534 5.032 4.350 0.248 0.000 0.287 224 T C 0.104 174.865 174.700 0.102 0.000 0.970 224 T CA -0.148 62.041 62.100 0.149 0.000 0.980 224 T CB 0.399 69.330 68.868 0.105 0.000 0.924 224 T HN 0.375 nan 8.240 nan 0.000 0.456 225 I N 2.790 123.419 120.570 0.098 0.000 2.428 225 I HA 0.384 4.702 4.170 0.248 0.000 0.296 225 I C 0.511 176.624 176.117 -0.006 0.000 0.985 225 I CA -0.480 60.855 61.300 0.059 0.000 1.260 225 I CB 1.519 39.566 38.000 0.078 0.000 1.389 225 I HN 0.472 nan 8.210 nan 0.000 0.484 226 T N 5.040 119.584 114.554 -0.016 0.000 2.876 226 T HA 0.623 5.122 4.350 0.248 0.000 0.289 226 T C -0.711 173.976 174.700 -0.022 0.000 1.014 226 T CA -0.478 61.593 62.100 -0.048 0.000 0.986 226 T CB 2.212 71.046 68.868 -0.056 0.000 1.021 226 T HN 0.227 nan 8.240 nan 0.000 0.458 227 V N 3.365 123.263 119.914 -0.026 0.000 2.733 227 V HA 0.483 4.752 4.120 0.248 0.000 0.306 227 V C 0.177 176.261 176.094 -0.017 0.000 1.084 227 V CA -1.039 61.253 62.300 -0.013 0.000 0.905 227 V CB 1.610 33.431 31.823 -0.003 0.000 1.010 227 V HN 1.007 nan 8.190 nan 0.000 0.424 228 N N 3.283 121.975 118.700 -0.013 0.000 2.725 228 N HA -0.234 4.654 4.740 0.248 0.000 0.251 228 N C 0.545 176.043 175.510 -0.019 0.000 1.031 228 N CA 1.178 54.220 53.050 -0.013 0.000 0.720 228 N CB -0.905 37.578 38.487 -0.008 0.000 0.930 228 N HN 1.041 nan 8.380 nan 0.000 0.543 229 S N -2.536 113.150 115.700 -0.025 0.000 3.382 229 S HA -0.246 4.373 4.470 0.248 0.000 0.293 229 S C -0.204 174.368 174.600 -0.046 0.000 1.262 229 S CA 1.442 59.623 58.200 -0.031 0.000 0.969 229 S CB -0.934 62.253 63.200 -0.022 0.000 1.136 229 S HN 0.732 nan 8.310 nan 0.000 0.635 230 K N 0.749 121.115 120.400 -0.057 0.000 2.427 230 K HA 0.372 4.840 4.320 0.248 0.000 0.252 230 K C -0.522 175.994 176.600 -0.140 0.000 0.931 230 K CA -0.842 55.393 56.287 -0.086 0.000 0.793 230 K CB 1.650 34.118 32.500 -0.053 0.000 1.211 230 K HN 0.049 nan 8.250 nan 0.000 0.426 231 K N 1.170 121.409 120.400 -0.268 0.000 2.448 231 K HA -0.025 4.444 4.320 0.248 0.000 0.278 231 K C 1.016 177.418 176.600 -0.331 0.000 1.009 231 K CA 0.396 56.398 56.287 -0.475 0.000 0.995 231 K CB 0.586 32.435 32.500 -1.087 0.000 0.917 231 K HN 0.752 nan 8.250 nan 0.000 0.481 232 T N -0.217 114.263 114.554 -0.123 0.000 3.026 232 T HA 0.043 4.542 4.350 0.248 0.000 0.245 232 T C 0.122 174.996 174.700 0.291 0.000 1.004 232 T CA -0.107 62.043 62.100 0.084 0.000 1.069 232 T CB 0.161 69.058 68.868 0.049 0.000 1.005 232 T HN 0.655 nan 8.240 nan 0.000 0.472 233 K N 0.184 120.776 120.400 0.321 0.000 2.575 233 K HA 0.609 5.078 4.320 0.248 0.000 0.279 233 K C -2.477 174.319 176.600 0.328 0.000 0.969 233 K CA -0.873 55.601 56.287 0.312 0.000 0.868 233 K CB 1.512 34.099 32.500 0.146 0.000 1.457 233 K HN -0.188 nan 8.250 nan 0.000 0.426 234 D N 1.620 122.152 120.400 0.219 0.000 2.217 234 D HA 0.401 5.190 4.640 0.248 0.000 0.243 234 D C -0.833 175.533 176.300 0.110 0.000 1.054 234 D CA -0.367 53.739 54.000 0.177 0.000 0.838 234 D CB 1.490 42.348 40.800 0.097 0.000 1.162 234 D HN 0.380 nan 8.370 nan 0.000 0.472 235 L N 2.370 123.689 121.223 0.160 0.000 2.280 235 L HA 0.412 4.901 4.340 0.248 0.000 0.287 235 L C -0.538 176.435 176.870 0.172 0.000 1.023 235 L CA -0.915 53.992 54.840 0.110 0.000 0.819 235 L CB 1.508 43.686 42.059 0.199 0.000 1.212 235 L HN 0.003 nan 8.230 nan 0.000 0.420 236 V N 3.830 123.754 119.914 0.015 0.000 2.394 236 V HA 0.324 4.593 4.120 0.248 0.000 0.282 236 V C -0.355 175.720 176.094 -0.031 0.000 1.031 236 V CA -0.359 61.993 62.300 0.086 0.000 0.881 236 V CB 1.369 33.212 31.823 0.032 0.000 0.982 236 V HN 0.354 nan 8.190 nan 0.000 0.451 237 F N 3.535 123.592 119.950 0.180 0.000 2.334 237 F HA 0.431 5.119 4.527 0.267 0.000 0.367 237 F C 1.069 176.950 175.800 0.135 0.000 1.115 237 F CA -0.480 57.629 58.000 0.182 0.000 1.116 237 F CB 1.295 40.459 39.000 0.273 0.000 1.230 237 F HN 0.588 nan 8.300 nan 0.000 0.484 238 T N -1.596 113.052 114.554 0.156 0.000 2.847 238 T HA 0.201 4.700 4.350 0.248 0.000 0.279 238 T C 1.340 176.104 174.700 0.107 0.000 0.984 238 T CA -0.152 62.011 62.100 0.105 0.000 0.988 238 T CB 1.406 70.302 68.868 0.046 0.000 1.040 238 T HN 0.511 nan 8.240 nan 0.000 0.528 239 S N 0.198 115.944 115.700 0.076 0.000 2.469 239 S HA -0.065 4.553 4.470 0.248 0.000 0.238 239 S C 1.648 176.277 174.600 0.048 0.000 0.998 239 S CA 0.667 58.905 58.200 0.064 0.000 0.957 239 S CB -0.748 62.479 63.200 0.046 0.000 0.764 239 S HN 0.639 nan 8.310 nan 0.000 0.514 240 S N 1.917 117.641 115.700 0.039 0.000 2.634 240 S HA 0.254 4.873 4.470 0.248 0.000 0.221 240 S C 0.110 174.722 174.600 0.021 0.000 0.952 240 S CA -0.195 58.019 58.200 0.023 0.000 0.930 240 S CB -0.708 62.500 63.200 0.013 0.000 0.780 240 S HN 0.759 nan 8.310 nan 0.000 0.498 241 N N 1.473 120.200 118.700 0.045 0.000 2.754 241 N HA -0.150 4.739 4.740 0.248 0.000 0.248 241 N C -0.105 175.422 175.510 0.028 0.000 1.093 241 N CA 0.865 53.944 53.050 0.049 0.000 0.699 241 N CB -1.400 37.097 38.487 0.016 0.000 1.016 241 N HN 0.590 nan 8.380 nan 0.000 0.552 242 T N -2.406 112.166 114.554 0.030 0.000 2.938 242 T HA 0.809 5.308 4.350 0.248 0.000 0.285 242 T C -0.012 174.667 174.700 -0.034 0.000 1.028 242 T CA -0.863 61.247 62.100 0.017 0.000 1.005 242 T CB 2.143 71.017 68.868 0.010 0.000 1.157 242 T HN 0.139 nan 8.240 nan 0.000 0.550 243 I N 1.700 122.225 120.570 -0.075 0.000 2.465 243 I HA 0.482 4.801 4.170 0.248 0.000 0.291 243 I C 0.275 176.293 176.117 -0.164 0.000 1.014 243 I CA -0.888 60.242 61.300 -0.285 0.000 1.093 243 I CB 2.403 40.158 38.000 -0.407 0.000 1.267 243 I HN 0.975 nan 8.210 nan 0.000 0.431 244 T N 2.708 117.163 114.554 -0.165 0.000 2.912 244 T HA 0.722 5.221 4.350 0.248 0.000 0.288 244 T C -0.812 173.833 174.700 -0.092 0.000 1.030 244 T CA -0.821 61.221 62.100 -0.096 0.000 1.020 244 T CB 2.287 71.120 68.868 -0.058 0.000 1.056 244 T HN 0.340 nan 8.240 nan 0.000 0.480 245 V N 1.487 121.365 119.914 -0.061 0.000 2.604 245 V HA 0.720 4.988 4.120 0.248 0.000 0.305 245 V C -1.261 174.813 176.094 -0.034 0.000 1.043 245 V CA -0.559 61.718 62.300 -0.037 0.000 0.888 245 V CB 1.740 33.545 31.823 -0.031 0.000 0.995 245 V HN 1.165 nan 8.190 nan 0.000 0.429 246 Q N 3.811 123.592 119.800 -0.031 0.000 2.315 246 Q HA 0.496 4.984 4.340 0.248 0.000 0.273 246 Q C -1.537 174.425 176.000 -0.063 0.000 1.053 246 Q CA -0.832 54.932 55.803 -0.063 0.000 0.817 246 Q CB 2.250 30.924 28.738 -0.107 0.000 1.326 246 Q HN 0.752 nan 8.270 nan 0.000 0.423 247 Q N 1.764 121.531 119.800 -0.054 0.000 2.260 247 Q HA 0.291 4.780 4.340 0.248 0.000 0.242 247 Q C -0.941 175.014 176.000 -0.075 0.000 0.932 247 Q CA -0.026 55.779 55.803 0.004 0.000 0.891 247 Q CB 0.669 29.423 28.738 0.026 0.000 1.222 247 Q HN 0.530 nan 8.270 nan 0.000 0.453 248 Y N 0.487 120.790 120.300 0.005 0.000 2.326 248 Y HA 0.058 4.753 4.550 0.242 0.000 0.324 248 Y C 0.719 176.621 175.900 0.002 0.000 1.291 248 Y CA -0.608 57.494 58.100 0.004 0.000 1.348 248 Y CB 0.550 39.013 38.460 0.006 0.000 1.294 248 Y HN 0.602 nan 8.280 nan 0.000 0.525 249 D N -1.400 119.098 120.400 0.163 0.000 2.369 249 D HA 0.012 4.801 4.640 0.248 0.000 0.241 249 D C 1.054 177.409 176.300 0.091 0.000 1.271 249 D CA 0.230 54.286 54.000 0.093 0.000 0.942 249 D CB 0.349 41.190 40.800 0.068 0.000 1.129 249 D HN 0.457 nan 8.370 nan 0.000 0.476 250 S N -0.467 115.266 115.700 0.055 0.000 2.469 250 S HA -0.180 4.438 4.470 0.248 0.000 0.238 250 S C 1.126 175.746 174.600 0.032 0.000 0.998 250 S CA 0.520 58.744 58.200 0.040 0.000 0.957 250 S CB -0.471 62.745 63.200 0.026 0.000 0.764 250 S HN 0.459 nan 8.310 nan 0.000 0.514 251 N N 1.283 120.005 118.700 0.037 0.000 2.353 251 N HA 0.226 5.115 4.740 0.248 0.000 0.185 251 N C 1.237 176.758 175.510 0.018 0.000 1.098 251 N CA 0.758 53.823 53.050 0.024 0.000 0.872 251 N CB 0.066 38.568 38.487 0.024 0.000 0.970 251 N HN 0.642 nan 8.380 nan 0.000 0.467 252 G N -0.318 108.505 108.800 0.039 0.000 2.147 252 G HA2 -0.297 3.812 3.960 0.248 0.000 0.244 252 G HA3 -0.297 3.812 3.960 0.248 0.000 0.244 252 G C 0.950 175.859 174.900 0.016 0.000 1.005 252 G CA 1.077 46.167 45.100 -0.016 0.000 0.713 252 G HN 0.351 nan 8.290 nan 0.000 0.515 253 T N -0.483 114.135 114.554 0.107 0.000 2.866 253 T HA 0.379 4.877 4.350 0.248 0.000 0.250 253 T C 1.156 175.977 174.700 0.201 0.000 1.033 253 T CA 1.479 63.642 62.100 0.104 0.000 1.145 253 T CB 0.178 69.086 68.868 0.067 0.000 0.866 253 T HN 0.428 nan 8.240 nan 0.000 0.434 254 S N -0.199 115.640 115.700 0.231 0.000 2.595 254 S HA 0.618 5.237 4.470 0.248 0.000 0.281 254 S C -0.842 173.770 174.600 0.019 0.000 1.117 254 S CA -0.812 57.479 58.200 0.151 0.000 0.873 254 S CB 1.684 64.915 63.200 0.051 0.000 1.108 254 S HN 0.212 nan 8.310 nan 0.000 0.477 255 L N 2.345 123.415 121.223 -0.256 0.000 2.461 255 L HA 0.302 4.791 4.340 0.248 0.000 0.272 255 L C 0.706 177.469 176.870 -0.178 0.000 1.197 255 L CA 0.225 54.806 54.840 -0.432 0.000 0.836 255 L CB 0.222 42.018 42.059 -0.439 0.000 1.105 255 L HN 0.756 nan 8.230 nan 0.000 0.477 256 E N 1.351 121.462 120.200 -0.149 0.000 2.359 256 E HA 0.702 5.200 4.350 0.248 0.000 0.266 256 E C 0.230 176.787 176.600 -0.072 0.000 0.920 256 E CA -0.428 55.927 56.400 -0.075 0.000 0.788 256 E CB 1.791 31.470 29.700 -0.034 0.000 1.279 256 E HN 0.672 nan 8.360 nan 0.000 0.438 257 G N 1.130 109.901 108.800 -0.048 0.000 2.564 257 G HA2 -0.240 3.869 3.960 0.248 0.000 0.273 257 G HA3 -0.240 3.869 3.960 0.248 0.000 0.273 257 G C -0.386 174.485 174.900 -0.048 0.000 1.242 257 G CA 0.085 45.161 45.100 -0.041 0.000 0.951 257 G HN 0.747 nan 8.290 nan 0.000 0.564 258 S N -0.492 115.182 115.700 -0.043 0.000 2.599 258 S HA 0.790 5.409 4.470 0.248 0.000 0.294 258 S C 0.478 175.050 174.600 -0.046 0.000 1.094 258 S CA 0.215 58.389 58.200 -0.043 0.000 0.931 258 S CB 1.799 64.980 63.200 -0.032 0.000 1.093 258 S HN 1.927 nan 8.310 nan 0.000 0.488 259 A N 1.379 124.171 122.820 -0.047 0.000 2.477 259 A HA 0.551 5.020 4.320 0.248 0.000 0.246 259 A C -0.443 177.121 177.584 -0.035 0.000 1.078 259 A CA -0.185 51.825 52.037 -0.045 0.000 0.770 259 A CB -0.068 18.906 19.000 -0.043 0.000 1.011 259 A HN 0.600 nan 8.150 nan 0.000 0.494 260 V N 2.965 122.858 119.914 -0.035 0.000 2.448 260 V HA 0.256 4.525 4.120 0.248 0.000 0.295 260 V C 0.332 176.408 176.094 -0.031 0.000 1.025 260 V CA -0.675 61.608 62.300 -0.029 0.000 0.859 260 V CB 1.537 33.344 31.823 -0.027 0.000 0.988 260 V HN 1.041 nan 8.190 nan 0.000 0.431 261 E N 4.330 124.517 120.200 -0.022 0.000 2.376 261 E HA 0.150 4.648 4.350 0.248 0.000 0.266 261 E C -0.512 176.081 176.600 -0.013 0.000 1.009 261 E CA -0.606 55.785 56.400 -0.015 0.000 0.902 261 E CB 0.681 30.381 29.700 0.001 0.000 0.972 261 E HN 0.436 nan 8.360 nan 0.000 0.439 262 I N 4.728 125.286 120.570 -0.019 0.000 2.556 262 I HA -0.059 4.259 4.170 0.248 0.000 0.284 262 I C 1.521 177.665 176.117 0.045 0.000 1.114 262 I CA 0.631 61.907 61.300 -0.040 0.000 1.418 262 I CB 0.783 38.722 38.000 -0.103 0.000 1.394 262 I HN 0.707 nan 8.210 nan 0.000 0.552 263 T N 2.788 117.348 114.554 0.009 0.000 3.003 263 T HA 0.231 4.730 4.350 0.248 0.000 0.261 263 T C 0.309 175.083 174.700 0.123 0.000 1.003 263 T CA -0.244 61.920 62.100 0.107 0.000 0.917 263 T CB 0.303 69.206 68.868 0.057 0.000 1.084 263 T HN 0.693 nan 8.240 nan 0.000 0.522 264 K N -0.287 120.027 120.400 -0.142 0.000 2.575 264 K HA 0.507 4.976 4.320 0.248 0.000 0.279 264 K C 0.055 176.377 176.600 -0.463 0.000 0.969 264 K CA -0.989 55.187 56.287 -0.185 0.000 0.868 264 K CB 1.154 33.625 32.500 -0.048 0.000 1.457 264 K HN -0.117 nan 8.250 nan 0.000 0.426 265 L N 1.347 122.362 121.223 -0.347 0.000 2.043 265 L HA -0.160 4.329 4.340 0.248 0.000 0.212 265 L C 1.397 178.155 176.870 -0.187 0.000 1.075 265 L CA 2.159 56.828 54.840 -0.284 0.000 0.752 265 L CB -0.659 41.343 42.059 -0.095 0.000 0.891 265 L HN 0.828 nan 8.230 nan 0.000 0.432 266 D N -0.391 119.935 120.400 -0.124 0.000 2.218 266 D HA -0.174 4.614 4.640 0.248 0.000 0.204 266 D C 2.077 178.322 176.300 -0.092 0.000 0.976 266 D CA 1.182 55.132 54.000 -0.083 0.000 0.853 266 D CB 0.054 40.823 40.800 -0.053 0.000 0.939 266 D HN 0.572 nan 8.370 nan 0.000 0.481 267 E N -0.282 119.841 120.200 -0.129 0.000 2.216 267 E HA -0.013 4.486 4.350 0.248 0.000 0.192 267 E C 2.178 178.705 176.600 -0.121 0.000 0.988 267 E CA 0.174 56.505 56.400 -0.114 0.000 0.834 267 E CB 0.190 29.822 29.700 -0.114 0.000 0.772 267 E HN 0.327 nan 8.360 nan 0.000 0.479 268 I N 1.355 121.822 120.570 -0.172 0.000 2.202 268 I HA -0.275 4.044 4.170 0.248 0.000 0.242 268 I C 2.183 178.264 176.117 -0.061 0.000 1.091 268 I CA 1.205 62.433 61.300 -0.121 0.000 1.368 268 I CB -0.234 37.682 38.000 -0.141 0.000 1.058 268 I HN -0.008 nan 8.210 nan 0.000 0.410 269 K N 0.985 121.347 120.400 -0.063 0.000 2.063 269 K HA -0.184 4.284 4.320 0.248 0.000 0.208 269 K C 1.810 178.395 176.600 -0.025 0.000 1.048 269 K CA 1.859 58.125 56.287 -0.034 0.000 0.928 269 K CB -0.420 32.060 32.500 -0.034 0.000 0.713 269 K HN 0.423 nan 8.250 nan 0.000 0.442 270 N N 0.583 119.263 118.700 -0.034 0.000 2.104 270 N HA -0.186 4.702 4.740 0.248 0.000 0.190 270 N C 1.791 177.294 175.510 -0.011 0.000 1.024 270 N CA 0.900 53.937 53.050 -0.022 0.000 0.853 270 N CB -0.140 38.330 38.487 -0.028 0.000 1.008 270 N HN 0.205 nan 8.380 nan 0.000 0.424 271 A N 0.749 123.561 122.820 -0.013 0.000 2.066 271 A HA 0.010 4.479 4.320 0.248 0.000 0.218 271 A C 1.859 179.455 177.584 0.020 0.000 1.157 271 A CA 0.759 52.798 52.037 0.005 0.000 0.670 271 A CB -0.271 18.731 19.000 0.002 0.000 0.804 271 A HN 0.203 nan 8.150 nan 0.000 0.453 272 L N -0.846 120.385 121.223 0.014 0.000 2.591 272 L HA 0.074 4.562 4.340 0.248 0.000 0.228 272 L C 0.839 177.718 176.870 0.014 0.000 1.133 272 L CA -0.005 54.848 54.840 0.021 0.000 0.880 272 L CB -0.221 41.849 42.059 0.018 0.000 1.033 272 L HN 0.236 nan 8.230 nan 0.000 0.450 273 K N 0.000 120.405 120.400 0.009 0.000 2.780 273 K HA 0.000 4.469 4.320 0.248 0.000 0.191 273 K CA 0.000 56.291 56.287 0.007 0.000 0.838 273 K CB 0.000 32.502 32.500 0.003 0.000 1.064 273 K HN 0.000 nan 8.250 nan 0.000 0.543