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 2i5v_1_O DATA FIRST_RESID 28 DATA SEQUENCE NSVSVDLPGS MKVLVSKSSN ADGKYDLIAT VDALELSGTS DKNNGSGVLE DATA SEQUENCE GVKADASKVK LTISDDLGQT TLEVFKSDGS TLVSKKVTSK DKIIIIIKFN DATA SEQUENCE EKGEVSEKII 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 0.029 0.000 1.280 28 N CA 0.000 53.063 53.050 0.022 0.000 0.885 28 N CB 0.000 38.498 38.487 0.018 0.000 1.341 29 S N 0.316 116.034 115.700 0.031 0.000 2.572 29 S HA 0.300 4.766 4.470 -0.007 0.000 0.267 29 S C -0.101 174.516 174.600 0.029 0.000 1.361 29 S CA -0.438 57.785 58.200 0.038 0.000 1.009 29 S CB 0.708 63.930 63.200 0.036 0.000 0.888 29 S HN 0.308 nan 8.310 nan 0.000 0.553 30 V N 1.785 121.715 119.914 0.028 0.000 2.417 30 V HA 0.480 4.596 4.120 -0.007 0.000 0.291 30 V C 0.427 176.526 176.094 0.009 0.000 1.024 30 V CA -0.709 61.599 62.300 0.014 0.000 0.861 30 V CB 1.416 33.242 31.823 0.005 0.000 0.985 30 V HN 1.008 nan 8.190 nan 0.000 0.436 31 S N 4.366 120.069 115.700 0.006 0.000 2.523 31 S HA 0.549 5.015 4.470 -0.007 0.000 0.275 31 S C -0.554 174.045 174.600 -0.001 0.000 1.281 31 S CA -0.358 57.844 58.200 0.004 0.000 1.050 31 S CB 0.692 63.895 63.200 0.005 0.000 0.937 31 S HN 0.516 nan 8.310 nan 0.000 0.492 32 V N 5.065 124.978 119.914 -0.002 0.000 2.487 32 V HA 0.334 4.450 4.120 -0.007 0.000 0.298 32 V C -0.245 175.847 176.094 -0.003 0.000 1.028 32 V CA -1.000 61.296 62.300 -0.007 0.000 0.860 32 V CB 1.860 33.675 31.823 -0.013 0.000 0.991 32 V HN 0.924 nan 8.190 nan 0.000 0.427 33 D N 3.824 124.221 120.400 -0.004 0.000 2.351 33 D HA 0.521 5.156 4.640 -0.007 0.000 0.251 33 D C -0.707 175.592 176.300 -0.001 0.000 1.137 33 D CA 0.195 54.194 54.000 -0.002 0.000 0.879 33 D CB 0.751 41.550 40.800 -0.002 0.000 1.181 33 D HN 0.406 nan 8.370 nan 0.000 0.448 34 L N 4.466 125.690 121.223 0.001 0.000 2.354 34 L HA 0.515 4.851 4.340 -0.007 0.000 0.269 34 L C -2.116 174.756 176.870 0.003 0.000 1.005 34 L CA -2.296 52.546 54.840 0.002 0.000 0.819 34 L CB 1.981 44.043 42.059 0.005 0.000 1.311 34 L HN 0.340 nan 8.230 nan 0.000 0.423 35 P HA 0.100 nan 4.420 nan 0.000 0.267 35 P C 0.600 177.903 177.300 0.006 0.000 1.200 35 P CA 0.493 63.596 63.100 0.004 0.000 0.772 35 P CB 0.592 32.295 31.700 0.005 0.000 0.855 36 G N 1.422 110.225 108.800 0.005 0.000 2.132 36 G HA2 -0.245 3.711 3.960 -0.007 0.000 0.228 36 G HA3 -0.245 3.711 3.960 -0.007 0.000 0.228 36 G C 0.282 175.185 174.900 0.005 0.000 1.000 36 G CA 0.066 45.169 45.100 0.006 0.000 0.693 36 G HN 0.596 nan 8.290 nan 0.000 0.515 37 S N -1.664 114.038 115.700 0.004 0.000 3.711 37 S HA -0.202 4.264 4.470 -0.007 0.000 0.374 37 S C 0.479 175.082 174.600 0.005 0.000 0.969 37 S CA 1.850 60.052 58.200 0.004 0.000 1.198 37 S CB -1.103 62.099 63.200 0.002 0.000 0.903 37 S HN 0.963 nan 8.310 nan 0.000 0.493 38 M N 0.410 120.014 119.600 0.006 0.000 2.690 38 M HA 0.575 5.051 4.480 -0.007 0.000 0.302 38 M C -0.364 175.940 176.300 0.007 0.000 1.234 38 M CA -0.815 54.489 55.300 0.008 0.000 0.853 38 M CB 1.697 34.303 32.600 0.010 0.000 1.748 38 M HN -0.108 nan 8.290 nan 0.000 0.469 39 K N 1.079 121.483 120.400 0.008 0.000 2.375 39 K HA 0.760 5.076 4.320 -0.007 0.000 0.249 39 K C -1.691 174.914 176.600 0.009 0.000 0.942 39 K CA -0.718 55.573 56.287 0.007 0.000 0.806 39 K CB 2.876 35.380 32.500 0.007 0.000 1.227 39 K HN 0.546 nan 8.250 nan 0.000 0.430 40 V N 2.840 122.759 119.914 0.008 0.000 2.735 40 V HA 0.452 4.567 4.120 -0.007 0.000 0.310 40 V C -1.499 174.601 176.094 0.011 0.000 1.061 40 V CA -1.025 61.281 62.300 0.011 0.000 0.913 40 V CB 1.905 33.734 31.823 0.010 0.000 1.005 40 V HN 0.509 nan 8.190 nan 0.000 0.428 41 L N 6.343 127.575 121.223 0.016 0.000 2.282 41 L HA 0.631 4.966 4.340 -0.007 0.000 0.288 41 L C -0.207 176.681 176.870 0.031 0.000 1.033 41 L CA 0.018 54.870 54.840 0.021 0.000 0.807 41 L CB 1.695 43.767 42.059 0.022 0.000 1.209 41 L HN 0.481 nan 8.230 nan 0.000 0.423 42 V N 1.681 121.615 119.914 0.034 0.000 2.513 42 V HA 0.525 4.641 4.120 -0.007 0.000 0.299 42 V C 0.222 176.377 176.094 0.101 0.000 1.035 42 V CA -0.988 61.347 62.300 0.059 0.000 0.889 42 V CB 1.811 33.638 31.823 0.007 0.000 0.988 42 V HN 0.883 nan 8.190 nan 0.000 0.440 43 S N 3.753 119.553 115.700 0.166 0.000 2.568 43 S HA 0.156 4.622 4.470 -0.007 0.000 0.282 43 S C 0.862 175.601 174.600 0.232 0.000 1.338 43 S CA -0.297 58.000 58.200 0.162 0.000 1.045 43 S CB 0.678 63.947 63.200 0.115 0.000 0.873 43 S HN 0.713 nan 8.310 nan 0.000 0.516 44 K N 0.798 121.284 120.400 0.144 0.000 2.097 44 K HA 0.028 4.344 4.320 -0.007 0.000 0.205 44 K C 0.244 176.978 176.600 0.223 0.000 1.050 44 K CA 0.874 57.250 56.287 0.148 0.000 0.938 44 K CB -0.085 32.462 32.500 0.079 0.000 0.718 44 K HN 0.634 nan 8.250 nan 0.000 0.442 45 S N -0.089 115.685 115.700 0.123 0.000 2.599 45 S HA 0.223 4.689 4.470 -0.007 0.000 0.294 45 S C -0.578 173.802 174.600 -0.366 0.000 1.094 45 S CA -0.946 57.247 58.200 -0.012 0.000 0.931 45 S CB 2.079 65.262 63.200 -0.029 0.000 1.093 45 S HN 0.281 nan 8.310 nan 0.000 0.488 46 S N 1.727 117.050 115.700 -0.628 0.000 2.632 46 S HA 0.428 4.894 4.470 -0.007 0.000 0.267 46 S C 0.139 174.528 174.600 -0.351 0.000 1.276 46 S CA -0.718 56.991 58.200 -0.817 0.000 0.998 46 S CB 0.129 62.871 63.200 -0.764 0.000 0.953 46 S HN 0.784 nan 8.310 nan 0.000 0.547 47 N N 0.709 119.243 118.700 -0.276 0.000 2.374 47 N HA 0.401 5.137 4.740 -0.007 0.000 0.284 47 N C 1.200 176.644 175.510 -0.110 0.000 1.280 47 N CA -0.181 52.781 53.050 -0.148 0.000 0.963 47 N CB -0.488 37.934 38.487 -0.107 0.000 1.141 47 N HN 0.719 nan 8.380 nan 0.000 0.565 48 A N -1.027 121.750 122.820 -0.072 0.000 2.024 48 A HA -0.142 4.174 4.320 -0.007 0.000 0.220 48 A C 0.962 178.519 177.584 -0.045 0.000 1.164 48 A CA 1.577 53.584 52.037 -0.051 0.000 0.643 48 A CB -0.652 18.325 19.000 -0.037 0.000 0.806 48 A HN 0.712 nan 8.150 nan 0.000 0.451 49 D N -1.433 118.938 120.400 -0.048 0.000 2.339 49 D HA 0.269 4.905 4.640 -0.007 0.000 0.217 49 D C 1.321 177.599 176.300 -0.036 0.000 1.050 49 D CA 0.968 54.948 54.000 -0.034 0.000 0.856 49 D CB 0.092 40.876 40.800 -0.026 0.000 0.922 49 D HN 0.589 nan 8.370 nan 0.000 0.518 50 G N 0.941 109.701 108.800 -0.066 0.000 2.159 50 G HA2 -0.251 3.705 3.960 -0.007 0.000 0.256 50 G HA3 -0.251 3.705 3.960 -0.007 0.000 0.256 50 G C 0.308 175.157 174.900 -0.084 0.000 0.977 50 G CA -0.034 45.025 45.100 -0.068 0.000 0.652 50 G HN 0.122 nan 8.290 nan 0.000 0.531 51 K N -0.276 120.062 120.400 -0.104 0.000 2.098 51 K HA 0.660 4.976 4.320 -0.007 0.000 0.258 51 K C -0.484 176.008 176.600 -0.179 0.000 0.973 51 K CA -0.897 55.365 56.287 -0.042 0.000 0.898 51 K CB 0.941 33.442 32.500 0.002 0.000 1.057 51 K HN 0.171 nan 8.250 nan 0.000 0.447 52 Y N 0.582 120.883 120.300 0.001 0.000 2.361 52 Y HA 0.159 4.704 4.550 -0.007 0.000 0.332 52 Y C 0.485 176.386 175.900 0.002 0.000 1.101 52 Y CA -0.297 57.804 58.100 0.002 0.000 1.137 52 Y CB 1.170 39.632 38.460 0.003 0.000 1.207 52 Y HN 0.412 nan 8.280 nan 0.000 0.463 53 D N 3.750 124.217 120.400 0.112 0.000 2.302 53 D HA 0.371 5.007 4.640 -0.007 0.000 0.248 53 D C -0.679 175.676 176.300 0.091 0.000 1.094 53 D CA 0.033 54.078 54.000 0.074 0.000 0.897 53 D CB 1.371 42.193 40.800 0.036 0.000 1.200 53 D HN 0.387 nan 8.370 nan 0.000 0.429 54 L N 2.460 123.721 121.223 0.063 0.000 2.365 54 L HA 0.584 4.920 4.340 -0.007 0.000 0.273 54 L C -0.033 176.859 176.870 0.035 0.000 1.000 54 L CA -0.960 53.910 54.840 0.050 0.000 0.819 54 L CB 1.803 43.888 42.059 0.044 0.000 1.284 54 L HN 0.288 nan 8.230 nan 0.000 0.418 55 I N 0.222 120.810 120.570 0.030 0.000 2.686 55 I HA 1.009 5.175 4.170 -0.007 0.000 0.295 55 I C -0.928 175.202 176.117 0.021 0.000 1.114 55 I CA -0.529 60.785 61.300 0.024 0.000 1.038 55 I CB 2.280 40.293 38.000 0.021 0.000 1.238 55 I HN 0.620 nan 8.210 nan 0.000 0.420 56 A N 3.324 126.156 122.820 0.020 0.000 2.587 56 A HA 0.884 5.200 4.320 -0.007 0.000 0.293 56 A C -0.846 176.748 177.584 0.017 0.000 1.087 56 A CA -0.622 51.426 52.037 0.018 0.000 0.692 56 A CB 2.067 21.078 19.000 0.019 0.000 1.291 56 A HN 0.717 nan 8.150 nan 0.000 0.407 57 T N 1.074 115.637 114.554 0.015 0.000 2.840 57 T HA 0.572 4.918 4.350 -0.007 0.000 0.287 57 T C -1.037 173.671 174.700 0.014 0.000 0.991 57 T CA -0.346 61.763 62.100 0.015 0.000 0.964 57 T CB 1.236 70.111 68.868 0.012 0.000 0.954 57 T HN 0.664 nan 8.240 nan 0.000 0.438 58 V N 3.161 123.085 119.914 0.016 0.000 2.376 58 V HA 0.342 4.458 4.120 -0.007 0.000 0.287 58 V C 0.226 176.329 176.094 0.014 0.000 1.015 58 V CA -0.791 61.518 62.300 0.015 0.000 0.834 58 V CB 1.211 33.045 31.823 0.019 0.000 1.001 58 V HN 1.056 nan 8.190 nan 0.000 0.428 59 D N 5.335 125.742 120.400 0.012 0.000 2.704 59 D HA -0.255 4.381 4.640 -0.007 0.000 0.232 59 D C 1.034 177.341 176.300 0.011 0.000 1.183 59 D CA 1.720 55.727 54.000 0.010 0.000 0.647 59 D CB -0.708 40.098 40.800 0.010 0.000 1.013 59 D HN 1.606 nan 8.370 nan 0.000 0.415 60 A N -1.709 121.118 122.820 0.011 0.000 3.601 60 A HA -0.286 4.030 4.320 -0.007 0.000 0.266 60 A C 0.583 178.174 177.584 0.013 0.000 1.077 60 A CA 1.129 53.173 52.037 0.011 0.000 1.228 60 A CB -1.694 17.311 19.000 0.010 0.000 1.099 60 A HN 0.942 nan 8.150 nan 0.000 0.916 61 L N 1.671 122.903 121.223 0.015 0.000 2.290 61 L HA 0.555 4.891 4.340 -0.007 0.000 0.284 61 L C 0.044 176.925 176.870 0.018 0.000 1.078 61 L CA -0.224 54.627 54.840 0.017 0.000 0.815 61 L CB 0.678 42.750 42.059 0.021 0.000 1.162 61 L HN 0.258 nan 8.230 nan 0.000 0.435 62 E N 6.326 126.536 120.200 0.016 0.000 2.229 62 E HA 0.364 4.709 4.350 -0.007 0.000 0.283 62 E C -0.906 175.706 176.600 0.019 0.000 1.030 62 E CA -0.100 56.309 56.400 0.016 0.000 0.836 62 E CB 1.297 31.005 29.700 0.014 0.000 1.068 62 E HN 0.553 nan 8.360 nan 0.000 0.401 63 L N 1.451 122.686 121.223 0.020 0.000 2.341 63 L HA 0.537 4.873 4.340 -0.007 0.000 0.267 63 L C 0.166 177.048 176.870 0.020 0.000 1.009 63 L CA -0.834 54.019 54.840 0.022 0.000 0.819 63 L CB 1.871 43.945 42.059 0.026 0.000 1.323 63 L HN 0.521 nan 8.230 nan 0.000 0.425 64 S N 0.177 115.889 115.700 0.019 0.000 2.579 64 S HA 0.986 5.452 4.470 -0.007 0.000 0.272 64 S C -0.643 173.968 174.600 0.019 0.000 1.141 64 S CA -0.312 57.899 58.200 0.019 0.000 0.843 64 S CB 2.497 65.706 63.200 0.015 0.000 1.122 64 S HN 1.013 nan 8.310 nan 0.000 0.468 65 G N 0.302 109.116 108.800 0.023 0.000 2.548 65 G HA2 0.723 4.679 3.960 -0.007 0.000 0.301 65 G HA3 0.723 4.679 3.960 -0.007 0.000 0.301 65 G C -0.972 173.946 174.900 0.031 0.000 1.349 65 G CA -0.050 45.063 45.100 0.023 0.000 0.792 65 G HN 1.523 nan 8.290 nan 0.000 0.481 66 T N -2.587 111.987 114.554 0.032 0.000 2.906 66 T HA 0.803 5.149 4.350 -0.007 0.000 0.295 66 T C -0.573 174.161 174.700 0.056 0.000 1.075 66 T CA -0.505 61.622 62.100 0.046 0.000 1.005 66 T CB 1.900 70.785 68.868 0.029 0.000 1.136 66 T HN 1.394 nan 8.240 nan 0.000 0.498 67 S N -0.420 115.334 115.700 0.091 0.000 2.564 67 S HA 0.420 4.886 4.470 -0.007 0.000 0.274 67 S C -0.128 174.549 174.600 0.129 0.000 1.124 67 S CA -0.646 57.608 58.200 0.091 0.000 0.869 67 S CB 1.720 64.969 63.200 0.081 0.000 1.105 67 S HN 0.715 nan 8.310 nan 0.000 0.472 68 D N 1.808 122.262 120.400 0.090 0.000 2.312 68 D HA 0.124 4.760 4.640 -0.007 0.000 0.211 68 D C 0.174 176.540 176.300 0.110 0.000 0.964 68 D CA 1.148 55.205 54.000 0.095 0.000 0.877 68 D CB 0.251 41.083 40.800 0.052 0.000 0.924 68 D HN 0.408 nan 8.370 nan 0.000 0.515 69 K N 0.403 120.841 120.400 0.062 0.000 2.238 69 K HA 0.232 4.548 4.320 -0.007 0.000 0.239 69 K C 0.610 177.058 176.600 -0.253 0.000 0.987 69 K CA -0.663 55.597 56.287 -0.045 0.000 0.857 69 K CB 1.222 33.691 32.500 -0.052 0.000 1.154 69 K HN -0.166 nan 8.250 nan 0.000 0.439 70 N N 0.594 119.002 118.700 -0.486 0.000 2.214 70 N HA -0.073 4.663 4.740 -0.007 0.000 0.214 70 N C -0.012 175.216 175.510 -0.471 0.000 1.132 70 N CA 0.019 52.477 53.050 -0.987 0.000 0.856 70 N CB 0.009 37.836 38.487 -1.100 0.000 1.020 70 N HN 0.548 nan 8.380 nan 0.000 0.509 71 N N -0.382 118.166 118.700 -0.253 0.000 2.205 71 N HA 0.179 4.915 4.740 -0.007 0.000 0.201 71 N C 1.050 176.505 175.510 -0.092 0.000 1.128 71 N CA 0.569 53.532 53.050 -0.144 0.000 0.867 71 N CB 0.168 38.595 38.487 -0.099 0.000 0.996 71 N HN 0.244 nan 8.380 nan 0.000 0.503 72 G N 0.052 108.801 108.800 -0.085 0.000 2.195 72 G HA2 -0.269 3.687 3.960 -0.007 0.000 0.224 72 G HA3 -0.269 3.687 3.960 -0.007 0.000 0.224 72 G C 0.052 174.939 174.900 -0.022 0.000 0.990 72 G CA 0.212 45.288 45.100 -0.039 0.000 0.639 72 G HN 0.792 nan 8.290 nan 0.000 0.514 73 S N 0.057 115.739 115.700 -0.029 0.000 2.603 73 S HA 0.846 5.312 4.470 -0.007 0.000 0.268 73 S C 0.829 175.430 174.600 0.001 0.000 1.317 73 S CA 0.943 59.136 58.200 -0.011 0.000 1.012 73 S CB 2.135 65.327 63.200 -0.015 0.000 0.926 73 S HN 2.422 nan 8.310 nan 0.000 0.539 74 G N -0.273 108.534 108.800 0.011 0.000 2.280 74 G HA2 0.213 4.169 3.960 -0.007 0.000 0.277 74 G HA3 0.213 4.169 3.960 -0.007 0.000 0.277 74 G C -1.443 173.471 174.900 0.023 0.000 1.288 74 G CA -0.376 44.736 45.100 0.020 0.000 1.075 74 G HN 1.418 nan 8.290 nan 0.000 0.480 75 V N 0.428 120.357 119.914 0.026 0.000 2.495 75 V HA 0.776 4.892 4.120 -0.007 0.000 0.298 75 V C -0.304 175.806 176.094 0.027 0.000 1.031 75 V CA -0.545 61.771 62.300 0.027 0.000 0.871 75 V CB 1.265 33.102 31.823 0.023 0.000 0.988 75 V HN 0.740 nan 8.190 nan 0.000 0.432 76 L N 4.358 125.599 121.223 0.030 0.000 2.354 76 L HA 0.713 5.049 4.340 -0.007 0.000 0.264 76 L C -0.208 176.681 176.870 0.031 0.000 1.008 76 L CA -0.269 54.588 54.840 0.028 0.000 0.819 76 L CB 2.079 44.155 42.059 0.028 0.000 1.339 76 L HN 0.616 nan 8.230 nan 0.000 0.420 77 E N -0.119 120.095 120.200 0.024 0.000 2.367 77 E HA 0.835 5.181 4.350 -0.007 0.000 0.273 77 E C -0.770 175.844 176.600 0.023 0.000 0.903 77 E CA -0.907 55.508 56.400 0.025 0.000 0.764 77 E CB 2.715 32.418 29.700 0.005 0.000 1.252 77 E HN 0.743 nan 8.360 nan 0.000 0.446 78 G N -0.182 108.636 108.800 0.030 0.000 2.663 78 G HA2 0.566 4.522 3.960 -0.007 0.000 0.299 78 G HA3 0.566 4.522 3.960 -0.007 0.000 0.299 78 G C -1.623 173.296 174.900 0.031 0.000 1.372 78 G CA -0.502 44.614 45.100 0.026 0.000 0.781 78 G HN 0.290 nan 8.290 nan 0.000 0.491 79 V N 0.797 120.727 119.914 0.027 0.000 2.569 79 V HA 0.405 4.521 4.120 -0.007 0.000 0.301 79 V C -0.069 176.041 176.094 0.028 0.000 1.044 79 V CA -1.074 61.243 62.300 0.028 0.000 0.874 79 V CB 1.610 33.443 31.823 0.017 0.000 1.002 79 V HN 0.734 nan 8.190 nan 0.000 0.424 80 K N 2.129 122.549 120.400 0.033 0.000 2.180 80 K HA 0.458 4.774 4.320 -0.007 0.000 0.251 80 K C 1.482 178.096 176.600 0.022 0.000 1.014 80 K CA 0.241 56.544 56.287 0.028 0.000 0.913 80 K CB 0.850 33.369 32.500 0.032 0.000 1.008 80 K HN 0.784 nan 8.250 nan 0.000 0.490 81 A N 1.680 124.511 122.820 0.019 0.000 1.978 81 A HA -0.192 4.124 4.320 -0.007 0.000 0.220 81 A C 1.359 178.953 177.584 0.016 0.000 1.170 81 A CA 2.206 54.252 52.037 0.015 0.000 0.636 81 A CB -0.540 18.468 19.000 0.013 0.000 0.810 81 A HN 0.868 nan 8.150 nan 0.000 0.448 82 D N -2.194 118.217 120.400 0.019 0.000 2.319 82 D HA 0.377 5.013 4.640 -0.007 0.000 0.230 82 D C 0.779 177.092 176.300 0.022 0.000 1.094 82 D CA 0.826 54.837 54.000 0.019 0.000 0.856 82 D CB -0.204 40.608 40.800 0.020 0.000 0.915 82 D HN 1.051 nan 8.370 nan 0.000 0.517 83 A N -0.945 121.889 122.820 0.023 0.000 3.384 83 A HA -0.196 4.120 4.320 -0.007 0.000 0.260 83 A C 0.927 178.532 177.584 0.035 0.000 1.168 83 A CA 0.693 52.744 52.037 0.023 0.000 1.253 83 A CB -2.439 16.572 19.000 0.018 0.000 1.122 83 A HN 0.310 nan 8.150 nan 0.000 0.934 84 S N 1.808 117.534 115.700 0.044 0.000 2.552 84 S HA 0.359 4.825 4.470 -0.007 0.000 0.289 84 S C 0.461 175.110 174.600 0.082 0.000 1.304 84 S CA -0.063 58.178 58.200 0.068 0.000 1.063 84 S CB 0.519 63.757 63.200 0.064 0.000 0.848 84 S HN 0.431 nan 8.310 nan 0.000 0.499 85 K N 2.014 122.488 120.400 0.123 0.000 2.218 85 K HA 0.468 4.784 4.320 -0.007 0.000 0.276 85 K C -0.546 176.184 176.600 0.216 0.000 1.022 85 K CA -0.425 55.937 56.287 0.125 0.000 0.946 85 K CB 0.952 33.486 32.500 0.057 0.000 1.000 85 K HN 0.334 nan 8.250 nan 0.000 0.468 86 V N 2.270 122.277 119.914 0.155 0.000 2.588 86 V HA 0.394 4.510 4.120 -0.007 0.000 0.304 86 V C -0.305 175.879 176.094 0.150 0.000 1.042 86 V CA -0.917 61.479 62.300 0.161 0.000 0.877 86 V CB 2.004 33.881 31.823 0.090 0.000 0.996 86 V HN 0.652 nan 8.190 nan 0.000 0.425 87 K N 3.676 124.193 120.400 0.194 0.000 2.443 87 K HA 0.703 5.019 4.320 -0.007 0.000 0.252 87 K C -1.894 174.772 176.600 0.110 0.000 0.933 87 K CA -0.772 55.603 56.287 0.147 0.000 0.792 87 K CB 2.072 34.689 32.500 0.194 0.000 1.185 87 K HN 0.529 nan 8.250 nan 0.000 0.425 88 L N 3.372 124.639 121.223 0.073 0.000 2.305 88 L HA 0.488 4.824 4.340 -0.007 0.000 0.284 88 L C -1.278 175.621 176.870 0.048 0.000 1.013 88 L CA 0.284 55.157 54.840 0.054 0.000 0.819 88 L CB 1.733 43.817 42.059 0.041 0.000 1.227 88 L HN 0.600 nan 8.230 nan 0.000 0.417 89 T N 6.679 121.261 114.554 0.047 0.000 2.786 89 T HA 0.613 4.959 4.350 -0.007 0.000 0.283 89 T C -0.225 174.492 174.700 0.030 0.000 0.992 89 T CA -0.062 62.062 62.100 0.040 0.000 0.954 89 T CB 0.725 69.621 68.868 0.046 0.000 0.934 89 T HN 0.422 nan 8.240 nan 0.000 0.440 90 I N 3.151 123.735 120.570 0.023 0.000 2.362 90 I HA 0.310 4.476 4.170 -0.007 0.000 0.289 90 I C 0.902 177.026 176.117 0.012 0.000 0.994 90 I CA -0.731 60.578 61.300 0.016 0.000 1.158 90 I CB 1.691 39.697 38.000 0.011 0.000 1.315 90 I HN 0.661 nan 8.210 nan 0.000 0.451 91 S N 2.963 118.669 115.700 0.011 0.000 2.576 91 S HA 0.060 4.526 4.470 -0.007 0.000 0.272 91 S C 0.712 175.314 174.600 0.003 0.000 1.352 91 S CA -0.472 57.733 58.200 0.009 0.000 1.021 91 S CB 0.879 64.085 63.200 0.009 0.000 0.887 91 S HN 0.582 nan 8.310 nan 0.000 0.542 92 D N 1.225 121.626 120.400 0.002 0.000 2.182 92 D HA -0.102 4.534 4.640 -0.007 0.000 0.201 92 D C 1.184 177.478 176.300 -0.010 0.000 0.986 92 D CA 1.746 55.743 54.000 -0.004 0.000 0.847 92 D CB -0.364 40.435 40.800 -0.002 0.000 0.942 92 D HN 0.894 nan 8.370 nan 0.000 0.467 93 D N -0.342 120.054 120.400 -0.006 0.000 2.340 93 D HA -0.010 4.626 4.640 -0.007 0.000 0.217 93 D C 1.153 177.448 176.300 -0.008 0.000 1.081 93 D CA -0.130 53.865 54.000 -0.008 0.000 0.842 93 D CB -0.350 40.447 40.800 -0.005 0.000 0.934 93 D HN 0.204 nan 8.370 nan 0.000 0.511 94 L N -1.359 119.860 121.223 -0.007 0.000 4.884 94 L HA -0.209 4.127 4.340 -0.007 0.000 0.430 94 L C 1.680 178.550 176.870 -0.001 0.000 1.087 94 L CA 0.564 55.401 54.840 -0.006 0.000 1.033 94 L CB -1.843 40.210 42.059 -0.010 0.000 2.030 94 L HN 0.336 nan 8.230 nan 0.000 0.762 95 G N -0.575 108.225 108.800 0.001 0.000 2.511 95 G HA2 -0.005 3.951 3.960 -0.007 0.000 0.217 95 G HA3 -0.005 3.951 3.960 -0.007 0.000 0.217 95 G C 0.520 175.424 174.900 0.006 0.000 1.133 95 G CA 0.994 46.095 45.100 0.003 0.000 0.792 95 G HN 0.434 nan 8.290 nan 0.000 0.539 96 Q N 0.185 119.989 119.800 0.007 0.000 2.359 96 Q HA 0.516 4.852 4.340 -0.007 0.000 0.274 96 Q C -1.309 174.699 176.000 0.013 0.000 1.074 96 Q CA -0.708 55.101 55.803 0.011 0.000 0.810 96 Q CB 2.074 30.820 28.738 0.013 0.000 1.342 96 Q HN 0.136 nan 8.270 nan 0.000 0.427 97 T N -0.306 114.257 114.554 0.015 0.000 2.893 97 T HA 0.704 5.050 4.350 -0.007 0.000 0.291 97 T C -0.619 174.095 174.700 0.023 0.000 1.028 97 T CA -0.614 61.497 62.100 0.018 0.000 0.995 97 T CB 1.885 70.763 68.868 0.016 0.000 1.051 97 T HN 0.418 nan 8.240 nan 0.000 0.470 98 T N 2.988 117.559 114.554 0.029 0.000 2.841 98 T HA 0.581 4.927 4.350 -0.007 0.000 0.285 98 T C -1.284 173.438 174.700 0.038 0.000 0.991 98 T CA -0.610 61.511 62.100 0.034 0.000 0.966 98 T CB 1.234 70.126 68.868 0.041 0.000 0.962 98 T HN 0.659 nan 8.240 nan 0.000 0.438 99 L N 3.647 124.889 121.223 0.032 0.000 2.342 99 L HA 0.579 4.915 4.340 -0.007 0.000 0.276 99 L C -0.580 176.300 176.870 0.017 0.000 0.997 99 L CA -0.207 54.653 54.840 0.033 0.000 0.838 99 L CB 1.077 43.152 42.059 0.026 0.000 1.224 99 L HN 0.594 nan 8.230 nan 0.000 0.416 100 E N 3.399 123.611 120.200 0.019 0.000 2.212 100 E HA 0.674 5.020 4.350 -0.007 0.000 0.268 100 E C -1.351 175.197 176.600 -0.086 0.000 0.902 100 E CA -0.863 55.479 56.400 -0.097 0.000 0.779 100 E CB 2.649 32.259 29.700 -0.150 0.000 1.172 100 E HN 0.364 nan 8.360 nan 0.000 0.409 101 V N 3.439 123.221 119.914 -0.219 0.000 2.604 101 V HA 0.500 4.616 4.120 -0.007 0.000 0.305 101 V C -0.916 174.991 176.094 -0.312 0.000 1.043 101 V CA -0.713 61.525 62.300 -0.104 0.000 0.888 101 V CB 0.737 32.544 31.823 -0.025 0.000 0.995 101 V HN 0.525 nan 8.190 nan 0.000 0.429 102 F N 1.945 121.885 119.950 -0.017 0.000 2.598 102 F HA 0.615 5.147 4.527 0.008 0.000 0.327 102 F C 0.619 176.407 175.800 -0.020 0.000 1.057 102 F CA -1.169 56.809 58.000 -0.037 0.000 0.957 102 F CB 1.247 40.219 39.000 -0.046 0.000 1.278 102 F HN 0.237 nan 8.300 nan 0.000 0.484 103 K N 0.092 120.599 120.400 0.178 0.000 2.188 103 K HA 0.067 4.383 4.320 -0.007 0.000 0.246 103 K C 1.264 177.921 176.600 0.094 0.000 1.026 103 K CA 0.637 56.986 56.287 0.103 0.000 0.871 103 K CB 0.345 32.886 32.500 0.069 0.000 1.042 103 K HN 0.775 nan 8.250 nan 0.000 0.509 104 S N -0.061 115.671 115.700 0.054 0.000 2.447 104 S HA -0.147 4.319 4.470 -0.007 0.000 0.233 104 S C 1.017 175.625 174.600 0.013 0.000 1.006 104 S CA 1.409 59.629 58.200 0.034 0.000 0.957 104 S CB -0.272 62.942 63.200 0.023 0.000 0.773 104 S HN 0.618 nan 8.310 nan 0.000 0.507 105 D N 0.541 120.947 120.400 0.009 0.000 2.355 105 D HA 0.223 4.859 4.640 -0.007 0.000 0.218 105 D C 1.522 177.790 176.300 -0.053 0.000 1.004 105 D CA 0.679 54.669 54.000 -0.017 0.000 0.880 105 D CB -0.940 39.853 40.800 -0.012 0.000 0.911 105 D HN 0.600 nan 8.370 nan 0.000 0.528 106 G N -0.348 108.422 108.800 -0.050 0.000 2.159 106 G HA2 -0.359 3.597 3.960 -0.007 0.000 0.256 106 G HA3 -0.359 3.597 3.960 -0.007 0.000 0.256 106 G C 1.080 175.841 174.900 -0.231 0.000 0.977 106 G CA 0.746 45.723 45.100 -0.205 0.000 0.652 106 G HN 0.496 nan 8.290 nan 0.000 0.531 107 S N -0.924 114.755 115.700 -0.035 0.000 2.404 107 S HA 0.237 4.703 4.470 -0.007 0.000 0.223 107 S C 1.234 175.909 174.600 0.125 0.000 1.040 107 S CA 1.811 60.012 58.200 0.001 0.000 0.957 107 S CB 0.161 63.358 63.200 -0.005 0.000 0.826 107 S HN 0.586 nan 8.310 nan 0.000 0.491 108 T N 2.814 117.457 114.554 0.148 0.000 2.767 108 T HA 0.483 4.829 4.350 -0.007 0.000 0.284 108 T C -0.448 174.276 174.700 0.041 0.000 0.973 108 T CA -0.415 61.730 62.100 0.075 0.000 0.996 108 T CB 1.292 70.176 68.868 0.027 0.000 0.927 108 T HN 0.209 nan 8.240 nan 0.000 0.456 109 L N 3.295 124.369 121.223 -0.248 0.000 2.456 109 L HA 0.162 4.498 4.340 -0.007 0.000 0.272 109 L C 1.147 177.792 176.870 -0.375 0.000 1.189 109 L CA -0.105 54.342 54.840 -0.654 0.000 0.846 109 L CB 0.705 41.997 42.059 -1.277 0.000 1.111 109 L HN 0.539 nan 8.230 nan 0.000 0.475 110 V N 0.642 120.420 119.914 -0.226 0.000 2.908 110 V HA 0.115 4.231 4.120 -0.007 0.000 0.240 110 V C 0.475 176.702 176.094 0.222 0.000 1.117 110 V CA 0.576 62.897 62.300 0.034 0.000 1.133 110 V CB 1.069 32.895 31.823 0.005 0.000 0.857 110 V HN 0.770 nan 8.190 nan 0.000 0.478 111 S N -0.069 115.702 115.700 0.118 0.000 2.537 111 S HA 0.614 5.080 4.470 -0.007 0.000 0.270 111 S C -1.351 173.322 174.600 0.120 0.000 1.142 111 S CA -0.668 57.629 58.200 0.162 0.000 0.870 111 S CB 1.910 65.137 63.200 0.046 0.000 1.112 111 S HN 0.307 nan 8.310 nan 0.000 0.466 112 K N 2.790 123.296 120.400 0.177 0.000 2.615 112 K HA 0.394 4.710 4.320 -0.007 0.000 0.249 112 K C -1.675 174.958 176.600 0.055 0.000 0.977 112 K CA -0.559 55.792 56.287 0.106 0.000 0.833 112 K CB 1.306 33.932 32.500 0.210 0.000 1.208 112 K HN 0.620 nan 8.250 nan 0.000 0.443 113 K N 4.054 124.472 120.400 0.030 0.000 2.307 113 K HA 0.382 4.698 4.320 -0.007 0.000 0.263 113 K C -1.472 175.142 176.600 0.022 0.000 0.973 113 K CA -0.677 55.621 56.287 0.019 0.000 0.846 113 K CB 1.614 34.122 32.500 0.013 0.000 1.100 113 K HN 0.302 nan 8.250 nan 0.000 0.438 114 V N 3.521 123.448 119.914 0.021 0.000 2.487 114 V HA 0.310 4.425 4.120 -0.007 0.000 0.298 114 V C -0.571 175.532 176.094 0.016 0.000 1.028 114 V CA -0.752 61.561 62.300 0.021 0.000 0.860 114 V CB 1.839 33.678 31.823 0.026 0.000 0.991 114 V HN 0.831 nan 8.190 nan 0.000 0.427 115 T N 3.791 118.354 114.554 0.014 0.000 2.770 115 T HA 0.445 4.791 4.350 -0.007 0.000 0.297 115 T C 0.283 174.990 174.700 0.011 0.000 0.997 115 T CA -0.409 61.698 62.100 0.011 0.000 0.949 115 T CB 1.070 69.943 68.868 0.009 0.000 0.941 115 T HN 0.836 nan 8.240 nan 0.000 0.457 116 S N 2.461 118.168 115.700 0.011 0.000 2.713 116 S HA 0.344 4.810 4.470 -0.007 0.000 0.277 116 S C 1.428 176.033 174.600 0.009 0.000 1.168 116 S CA -1.111 57.096 58.200 0.011 0.000 0.994 116 S CB 1.083 64.291 63.200 0.013 0.000 1.054 116 S HN 0.784 nan 8.310 nan 0.000 0.555 117 K N -0.015 120.391 120.400 0.008 0.000 2.365 117 K HA -0.090 4.226 4.320 -0.007 0.000 0.199 117 K C 0.411 177.015 176.600 0.006 0.000 1.045 117 K CA 1.398 57.689 56.287 0.007 0.000 0.962 117 K CB -0.546 31.958 32.500 0.006 0.000 0.759 117 K HN 0.670 nan 8.250 nan 0.000 0.469 118 D N 0.855 121.259 120.400 0.007 0.000 2.328 118 D HA -0.028 4.608 4.640 -0.007 0.000 0.226 118 D C -0.022 176.282 176.300 0.006 0.000 1.066 118 D CA -0.069 53.935 54.000 0.007 0.000 0.861 118 D CB 0.246 41.052 40.800 0.009 0.000 0.912 118 D HN 0.027 nan 8.370 nan 0.000 0.521 119 K N -0.454 119.950 120.400 0.005 0.000 3.407 119 K HA -0.177 4.139 4.320 -0.007 0.000 0.312 119 K C 0.073 176.675 176.600 0.003 0.000 1.302 119 K CA 0.308 56.597 56.287 0.004 0.000 0.931 119 K CB -2.247 30.254 32.500 0.002 0.000 1.257 119 K HN 0.450 nan 8.250 nan 0.000 0.454 120 I N 1.542 122.115 120.570 0.006 0.000 2.588 120 I HA 0.092 4.258 4.170 -0.007 0.000 0.283 120 I C 1.006 177.127 176.117 0.006 0.000 1.119 120 I CA -0.106 61.197 61.300 0.006 0.000 1.419 120 I CB 0.373 38.379 38.000 0.010 0.000 1.394 120 I HN -0.030 nan 8.210 nan 0.000 0.562 121 I N 7.173 127.745 120.570 0.003 0.000 2.378 121 I HA 0.425 4.591 4.170 -0.007 0.000 0.291 121 I C -0.382 175.737 176.117 0.003 0.000 0.992 121 I CA -0.384 60.917 61.300 0.003 0.000 1.154 121 I CB 1.534 39.533 38.000 -0.002 0.000 1.315 121 I HN 0.351 nan 8.210 nan 0.000 0.448 122 I N 7.121 127.695 120.570 0.006 0.000 2.418 122 I HA 0.465 4.631 4.170 -0.007 0.000 0.287 122 I C -0.614 175.503 176.117 -0.001 0.000 1.008 122 I CA -0.458 60.846 61.300 0.006 0.000 1.104 122 I CB 1.848 39.856 38.000 0.013 0.000 1.264 122 I HN 0.380 nan 8.210 nan 0.000 0.438 123 I N 7.172 127.734 120.570 -0.013 0.000 2.418 123 I HA 0.475 4.641 4.170 -0.007 0.000 0.287 123 I C -0.491 175.588 176.117 -0.064 0.000 1.008 123 I CA -0.502 60.782 61.300 -0.025 0.000 1.104 123 I CB 1.905 39.892 38.000 -0.022 0.000 1.264 123 I HN 0.382 nan 8.210 nan 0.000 0.438 124 I N 6.335 126.842 120.570 -0.105 0.000 2.441 124 I HA 0.386 4.551 4.170 -0.007 0.000 0.295 124 I C -0.215 175.694 176.117 -0.345 0.000 0.994 124 I CA -0.699 60.433 61.300 -0.280 0.000 1.144 124 I CB 1.686 39.437 38.000 -0.415 0.000 1.314 124 I HN 0.447 nan 8.210 nan 0.000 0.445 125 K N 5.384 125.549 120.400 -0.391 0.000 2.203 125 K HA 0.646 4.962 4.320 -0.007 0.000 0.251 125 K C -1.389 174.923 176.600 -0.481 0.000 0.944 125 K CA -0.586 55.534 56.287 -0.278 0.000 0.829 125 K CB 1.978 34.412 32.500 -0.110 0.000 1.125 125 K HN 0.241 nan 8.250 nan 0.000 0.430 126 F N 1.205 121.133 119.950 -0.037 0.000 2.538 126 F HA 0.248 4.768 4.527 -0.012 0.000 0.325 126 F C 0.815 176.603 175.800 -0.020 0.000 1.066 126 F CA -1.079 56.903 58.000 -0.031 0.000 0.946 126 F CB 1.040 40.013 39.000 -0.045 0.000 1.199 126 F HN 0.580 nan 8.300 nan 0.000 0.473 127 N N 0.303 119.100 118.700 0.163 0.000 2.322 127 N HA 0.084 4.820 4.740 -0.007 0.000 0.270 127 N C 0.361 175.927 175.510 0.093 0.000 1.286 127 N CA -0.378 52.728 53.050 0.094 0.000 0.948 127 N CB 0.231 38.754 38.487 0.060 0.000 1.164 127 N HN 0.579 nan 8.380 nan 0.000 0.551 128 E N -0.790 119.446 120.200 0.059 0.000 2.265 128 E HA -0.076 4.270 4.350 -0.007 0.000 0.196 128 E C 0.829 177.454 176.600 0.042 0.000 0.996 128 E CA 1.158 57.586 56.400 0.046 0.000 0.832 128 E CB -0.122 29.598 29.700 0.033 0.000 0.756 128 E HN 0.570 nan 8.360 nan 0.000 0.491 129 K N -0.747 119.681 120.400 0.048 0.000 2.444 129 K HA 0.131 4.447 4.320 -0.007 0.000 0.193 129 K C 0.825 177.450 176.600 0.042 0.000 1.024 129 K CA 0.494 56.805 56.287 0.040 0.000 1.077 129 K CB 0.555 33.078 32.500 0.038 0.000 0.833 129 K HN 0.229 nan 8.250 nan 0.000 0.517 130 G N 2.146 110.985 108.800 0.065 0.000 2.136 130 G HA2 -0.261 3.695 3.960 -0.007 0.000 0.242 130 G HA3 -0.261 3.695 3.960 -0.007 0.000 0.242 130 G C -0.500 174.508 174.900 0.180 0.000 0.989 130 G CA -0.077 45.042 45.100 0.032 0.000 0.682 130 G HN 0.370 nan 8.290 nan 0.000 0.522 131 E N -0.374 119.958 120.200 0.220 0.000 2.277 131 E HA 0.499 4.845 4.350 -0.007 0.000 0.274 131 E C 0.615 177.353 176.600 0.230 0.000 1.022 131 E CA -0.915 55.615 56.400 0.216 0.000 0.853 131 E CB 2.043 31.803 29.700 0.100 0.000 1.086 131 E HN 0.093 nan 8.360 nan 0.000 0.397 132 V N 2.558 122.542 119.914 0.118 0.000 2.540 132 V HA -0.080 4.036 4.120 -0.007 0.000 0.297 132 V C 0.956 176.979 176.094 -0.119 0.000 1.024 132 V CA 0.923 63.124 62.300 -0.165 0.000 1.105 132 V CB 1.051 32.781 31.823 -0.155 0.000 0.938 132 V HN 0.790 nan 8.190 nan 0.000 0.482 133 S N 3.167 118.763 115.700 -0.173 0.000 2.575 133 S HA 0.222 4.688 4.470 -0.007 0.000 0.230 133 S C 0.376 174.923 174.600 -0.088 0.000 1.062 133 S CA 0.071 58.217 58.200 -0.090 0.000 0.913 133 S CB 0.244 63.412 63.200 -0.053 0.000 0.837 133 S HN 0.879 nan 8.310 nan 0.000 0.487 134 E N 0.683 120.800 120.200 -0.139 0.000 2.343 134 E HA 0.433 4.779 4.350 -0.007 0.000 0.278 134 E C -1.789 174.745 176.600 -0.110 0.000 0.910 134 E CA -0.629 55.720 56.400 -0.084 0.000 0.757 134 E CB 1.543 31.200 29.700 -0.072 0.000 1.218 134 E HN 0.117 nan 8.360 nan 0.000 0.435 135 K N 5.224 125.617 120.400 -0.012 0.000 2.565 135 K HA 0.435 4.751 4.320 -0.007 0.000 0.249 135 K C -1.600 175.038 176.600 0.062 0.000 0.958 135 K CA -0.550 55.742 56.287 0.008 0.000 0.806 135 K CB 1.067 33.589 32.500 0.036 0.000 1.194 135 K HN 0.503 nan 8.250 nan 0.000 0.434 136 I N 6.005 126.578 120.570 0.005 0.000 2.389 136 I HA 0.371 4.537 4.170 -0.007 0.000 0.288 136 I C -0.438 175.676 176.117 -0.005 0.000 0.999 136 I CA -0.934 60.356 61.300 -0.016 0.000 1.129 136 I CB 1.727 39.703 38.000 -0.041 0.000 1.288 136 I HN 0.481 nan 8.210 nan 0.000 0.444 137 I N 5.495 126.062 120.570 -0.005 0.000 2.339 137 I HA 0.271 4.436 4.170 -0.007 0.000 0.290 137 I C -0.177 175.928 176.117 -0.020 0.000 0.994 137 I CA -0.195 61.108 61.300 0.006 0.000 1.191 137 I CB 1.616 39.639 38.000 0.039 0.000 1.343 137 I HN 0.485 nan 8.210 nan 0.000 0.458 138 T N 6.389 120.933 114.554 -0.016 0.000 2.770 138 T HA 0.395 4.741 4.350 -0.007 0.000 0.297 138 T C 0.290 174.982 174.700 -0.013 0.000 0.997 138 T CA -0.678 61.408 62.100 -0.022 0.000 0.949 138 T CB 0.476 69.331 68.868 -0.022 0.000 0.941 138 T HN 0.444 nan 8.240 nan 0.000 0.457 139 R N 1.483 121.973 120.500 -0.016 0.000 2.707 139 R HA 0.398 4.734 4.340 -0.007 0.000 0.270 139 R C 1.659 177.953 176.300 -0.009 0.000 1.083 139 R CA -0.378 55.718 56.100 -0.008 0.000 1.182 139 R CB 0.260 30.555 30.300 -0.008 0.000 1.084 139 R HN 0.690 nan 8.270 nan 0.000 0.528 140 A N 1.449 124.267 122.820 -0.004 0.000 2.019 140 A HA -0.187 4.129 4.320 -0.007 0.000 0.219 140 A C 1.322 178.901 177.584 -0.008 0.000 1.164 140 A CA 1.904 53.938 52.037 -0.004 0.000 0.644 140 A CB -0.469 18.531 19.000 0.000 0.000 0.805 140 A HN 0.852 nan 8.150 nan 0.000 0.449 141 D N -2.310 118.084 120.400 -0.010 0.000 2.349 141 D HA 0.266 4.902 4.640 -0.007 0.000 0.224 141 D C 1.191 177.478 176.300 -0.023 0.000 1.029 141 D CA 0.990 54.981 54.000 -0.014 0.000 0.879 141 D CB -0.508 40.285 40.800 -0.012 0.000 0.906 141 D HN 0.738 nan 8.370 nan 0.000 0.528 142 G N 0.117 108.902 108.800 -0.025 0.000 2.217 142 G HA2 -0.294 3.662 3.960 -0.007 0.000 0.246 142 G HA3 -0.294 3.662 3.960 -0.007 0.000 0.246 142 G C 0.586 175.458 174.900 -0.046 0.000 0.990 142 G CA 0.529 45.609 45.100 -0.032 0.000 0.627 142 G HN 0.816 nan 8.290 nan 0.000 0.522 143 T N -0.757 113.766 114.554 -0.052 0.000 2.856 143 T HA 0.638 4.984 4.350 -0.007 0.000 0.306 143 T C 0.306 174.967 174.700 -0.064 0.000 1.062 143 T CA 0.158 62.215 62.100 -0.072 0.000 1.083 143 T CB 1.467 70.289 68.868 -0.076 0.000 0.984 143 T HN 0.644 nan 8.240 nan 0.000 0.542 144 R N 0.942 121.392 120.500 -0.083 0.000 2.771 144 R HA 0.596 4.932 4.340 -0.007 0.000 0.274 144 R C -1.074 175.154 176.300 -0.121 0.000 0.987 144 R CA -0.977 55.071 56.100 -0.087 0.000 0.908 144 R CB 1.927 32.174 30.300 -0.088 0.000 1.213 144 R HN 0.542 nan 8.270 nan 0.000 0.468 145 L N 1.889 123.027 121.223 -0.142 0.000 2.313 145 L HA 0.421 4.757 4.340 -0.007 0.000 0.283 145 L C -0.395 176.250 176.870 -0.374 0.000 1.013 145 L CA -0.402 54.267 54.840 -0.284 0.000 0.816 145 L CB 1.776 43.692 42.059 -0.239 0.000 1.236 145 L HN 0.494 nan 8.230 nan 0.000 0.419 146 E N 3.478 123.388 120.200 -0.483 0.000 2.155 146 E HA 0.375 4.721 4.350 -0.007 0.000 0.264 146 E C -1.708 174.608 176.600 -0.473 0.000 0.886 146 E CA -0.652 55.537 56.400 -0.351 0.000 0.752 146 E CB 1.855 31.439 29.700 -0.193 0.000 1.133 146 E HN 0.307 nan 8.360 nan 0.000 0.414 147 Y N 1.385 121.658 120.300 -0.044 0.000 2.328 147 Y HA 0.310 4.853 4.550 -0.011 0.000 0.333 147 Y C 0.466 176.334 175.900 -0.053 0.000 0.958 147 Y CA -0.691 57.381 58.100 -0.046 0.000 1.167 147 Y CB 1.807 40.237 38.460 -0.051 0.000 1.151 147 Y HN 0.382 nan 8.280 nan 0.000 0.470 148 T N -1.708 112.901 114.554 0.092 0.000 2.901 148 T HA 0.609 4.955 4.350 -0.007 0.000 0.293 148 T C 0.617 175.334 174.700 0.028 0.000 1.084 148 T CA -0.653 61.467 62.100 0.032 0.000 1.008 148 T CB 1.679 70.549 68.868 0.002 0.000 1.170 148 T HN 1.145 nan 8.240 nan 0.000 0.509 149 G N 1.199 110.004 108.800 0.007 0.000 2.305 149 G HA2 -0.204 3.752 3.960 -0.007 0.000 0.287 149 G HA3 -0.204 3.752 3.960 -0.007 0.000 0.287 149 G C 0.035 174.937 174.900 0.003 0.000 1.036 149 G CA 0.162 45.265 45.100 0.004 0.000 0.887 149 G HN 0.992 nan 8.290 nan 0.000 0.505 150 I N 0.069 120.636 120.570 -0.005 0.000 2.556 150 I HA 0.241 4.407 4.170 -0.007 0.000 0.284 150 I C 0.775 176.882 176.117 -0.017 0.000 1.114 150 I CA -0.132 61.159 61.300 -0.016 0.000 1.418 150 I CB 0.673 38.650 38.000 -0.038 0.000 1.394 150 I HN -0.047 nan 8.210 nan 0.000 0.552 151 K N 3.247 123.637 120.400 -0.016 0.000 2.288 151 K HA 0.322 4.638 4.320 -0.007 0.000 0.234 151 K C 1.034 177.627 176.600 -0.012 0.000 1.037 151 K CA -0.501 55.779 56.287 -0.010 0.000 0.914 151 K CB 1.049 33.544 32.500 -0.007 0.000 1.197 151 K HN 0.605 nan 8.250 nan 0.000 0.471 152 S N -0.250 115.447 115.700 -0.005 0.000 2.481 152 S HA -0.126 4.340 4.470 -0.007 0.000 0.231 152 S C 0.838 175.433 174.600 -0.009 0.000 0.996 152 S CA 1.265 59.463 58.200 -0.003 0.000 0.942 152 S CB -0.312 62.890 63.200 0.003 0.000 0.768 152 S HN 0.604 nan 8.310 nan 0.000 0.520 153 D N 0.458 120.850 120.400 -0.014 0.000 2.328 153 D HA 0.224 4.860 4.640 -0.007 0.000 0.226 153 D C 1.362 177.644 176.300 -0.030 0.000 1.066 153 D CA 0.491 54.480 54.000 -0.018 0.000 0.861 153 D CB -0.756 40.035 40.800 -0.016 0.000 0.912 153 D HN 0.547 nan 8.370 nan 0.000 0.521 154 G N 0.423 109.200 108.800 -0.037 0.000 2.148 154 G HA2 -0.290 3.666 3.960 -0.007 0.000 0.254 154 G HA3 -0.290 3.666 3.960 -0.007 0.000 0.254 154 G C 0.361 175.221 174.900 -0.066 0.000 0.981 154 G CA 0.575 45.638 45.100 -0.061 0.000 0.670 154 G HN 0.824 nan 8.290 nan 0.000 0.528 155 S N -0.672 115.003 115.700 -0.042 0.000 2.632 155 S HA 0.924 5.390 4.470 -0.007 0.000 0.271 155 S C 0.547 175.137 174.600 -0.017 0.000 1.260 155 S CA 0.594 58.777 58.200 -0.030 0.000 1.010 155 S CB 2.633 65.823 63.200 -0.017 0.000 0.965 155 S HN 2.068 nan 8.310 nan 0.000 0.534 156 G N 0.697 109.500 108.800 0.006 0.000 2.340 156 G HA2 0.412 4.367 3.960 -0.007 0.000 0.299 156 G HA3 0.412 4.367 3.960 -0.007 0.000 0.299 156 G C -1.986 172.948 174.900 0.056 0.000 1.291 156 G CA -1.080 44.038 45.100 0.030 0.000 0.841 156 G HN 0.744 nan 8.290 nan 0.000 0.500 157 K N -0.279 120.160 120.400 0.064 0.000 2.118 157 K HA 0.740 5.056 4.320 -0.007 0.000 0.267 157 K C -0.201 176.453 176.600 0.090 0.000 0.991 157 K CA -0.192 56.129 56.287 0.056 0.000 0.916 157 K CB 1.972 34.486 32.500 0.024 0.000 1.041 157 K HN 0.807 nan 8.250 nan 0.000 0.455 158 A N 2.582 125.430 122.820 0.048 0.000 2.414 158 A HA 0.607 4.923 4.320 -0.007 0.000 0.306 158 A C -1.215 176.309 177.584 -0.101 0.000 1.054 158 A CA -0.820 51.196 52.037 -0.035 0.000 0.724 158 A CB 1.109 20.152 19.000 0.072 0.000 1.267 158 A HN 0.664 nan 8.150 nan 0.000 0.418 159 K N 0.871 121.150 120.400 -0.201 0.000 2.498 159 K HA 0.475 4.791 4.320 -0.007 0.000 0.254 159 K C -1.303 175.183 176.600 -0.190 0.000 0.933 159 K CA -0.509 55.692 56.287 -0.144 0.000 0.806 159 K CB 2.945 35.379 32.500 -0.110 0.000 1.301 159 K HN 0.779 nan 8.250 nan 0.000 0.432 160 E N 2.260 122.387 120.200 -0.121 0.000 2.145 160 E HA 0.277 4.622 4.350 -0.007 0.000 0.270 160 E C -1.323 175.207 176.600 -0.117 0.000 0.906 160 E CA -0.759 55.569 56.400 -0.120 0.000 0.761 160 E CB 1.557 31.215 29.700 -0.071 0.000 1.116 160 E HN 0.205 nan 8.360 nan 0.000 0.408 161 V N 6.389 126.222 119.914 -0.135 0.000 2.318 161 V HA 0.239 4.355 4.120 -0.007 0.000 0.271 161 V C -0.089 175.887 176.094 -0.196 0.000 1.030 161 V CA -0.618 61.593 62.300 -0.148 0.000 0.844 161 V CB 0.527 32.281 31.823 -0.114 0.000 1.015 161 V HN 0.623 nan 8.190 nan 0.000 0.460 162 L N 3.374 124.397 121.223 -0.332 0.000 2.376 162 L HA 0.536 4.872 4.340 -0.007 0.000 0.267 162 L C 0.410 177.052 176.870 -0.381 0.000 1.035 162 L CA -0.860 53.714 54.840 -0.443 0.000 0.800 162 L CB 1.066 42.602 42.059 -0.872 0.000 1.290 162 L HN 0.547 nan 8.230 nan 0.000 0.462 163 K N 0.155 120.382 120.400 -0.289 0.000 2.336 163 K HA 0.352 4.668 4.320 -0.007 0.000 0.290 163 K C 0.713 177.243 176.600 -0.116 0.000 1.067 163 K CA 0.916 57.113 56.287 -0.150 0.000 0.962 163 K CB -0.252 32.205 32.500 -0.071 0.000 1.008 163 K HN 0.801 nan 8.250 nan 0.000 0.467 164 G N 3.175 111.942 108.800 -0.054 0.000 2.232 164 G HA2 -0.260 3.696 3.960 -0.007 0.000 0.226 164 G HA3 -0.260 3.696 3.960 -0.007 0.000 0.226 164 G C -0.741 174.281 174.900 0.203 0.000 0.996 164 G CA 0.361 45.520 45.100 0.098 0.000 0.626 164 G HN 0.766 nan 8.290 nan 0.000 0.509 165 Y N -2.494 117.798 120.300 -0.013 0.000 2.779 165 Y HA 0.719 5.267 4.550 -0.004 0.000 0.340 165 Y C -0.865 175.028 175.900 -0.013 0.000 1.252 165 Y CA -1.471 56.622 58.100 -0.012 0.000 1.072 165 Y CB 0.839 39.294 38.460 -0.009 0.000 1.343 165 Y HN 0.535 nan 8.280 nan 0.000 0.450 166 V N 2.472 122.464 119.914 0.129 0.000 2.789 166 V HA 0.564 4.679 4.120 -0.007 0.000 0.311 166 V C -0.617 175.550 176.094 0.122 0.000 1.073 166 V CA -0.889 61.430 62.300 0.033 0.000 0.921 166 V CB 1.867 33.691 31.823 0.002 0.000 1.009 166 V HN 0.742 nan 8.190 nan 0.000 0.426 167 L N 3.423 124.692 121.223 0.077 0.000 2.325 167 L HA 0.683 5.018 4.340 -0.007 0.000 0.278 167 L C -0.166 176.718 176.870 0.024 0.000 1.023 167 L CA -0.458 54.432 54.840 0.085 0.000 0.811 167 L CB 1.832 43.955 42.059 0.107 0.000 1.249 167 L HN 0.640 nan 8.230 nan 0.000 0.431 168 E N 0.830 121.044 120.200 0.022 0.000 2.256 168 E HA 0.770 5.116 4.350 -0.007 0.000 0.267 168 E C -0.282 176.321 176.600 0.005 0.000 0.892 168 E CA -0.596 55.805 56.400 0.002 0.000 0.775 168 E CB 2.769 32.472 29.700 0.004 0.000 1.207 168 E HN 0.769 nan 8.360 nan 0.000 0.420 169 G N 0.663 109.463 108.800 0.001 0.000 2.512 169 G HA2 0.396 4.352 3.960 -0.007 0.000 0.186 169 G HA3 0.396 4.352 3.960 -0.007 0.000 0.186 169 G C -1.020 173.892 174.900 0.019 0.000 1.189 169 G CA -0.042 45.063 45.100 0.008 0.000 0.994 169 G HN 0.563 nan 8.290 nan 0.000 0.506 170 T N -2.076 112.497 114.554 0.031 0.000 2.883 170 T HA 0.714 5.060 4.350 -0.007 0.000 0.296 170 T C -1.442 173.303 174.700 0.074 0.000 1.117 170 T CA -0.610 61.516 62.100 0.045 0.000 1.006 170 T CB 2.089 70.970 68.868 0.022 0.000 1.191 170 T HN 1.302 nan 8.240 nan 0.000 0.508 171 L N 2.002 123.271 121.223 0.077 0.000 2.346 171 L HA 0.829 5.165 4.340 -0.007 0.000 0.276 171 L C 0.034 176.899 176.870 -0.008 0.000 1.006 171 L CA 0.097 54.967 54.840 0.050 0.000 0.817 171 L CB 1.955 44.046 42.059 0.053 0.000 1.272 171 L HN 1.233 nan 8.230 nan 0.000 0.421 172 T N 1.110 115.644 114.554 -0.033 0.000 2.888 172 T HA 0.686 5.032 4.350 -0.007 0.000 0.288 172 T C 0.852 175.511 174.700 -0.068 0.000 1.063 172 T CA -0.217 61.857 62.100 -0.043 0.000 1.010 172 T CB 1.362 70.211 68.868 -0.031 0.000 1.214 172 T HN 0.722 nan 8.240 nan 0.000 0.533 173 A N -0.236 122.548 122.820 -0.060 0.000 2.178 173 A HA 0.039 4.355 4.320 -0.007 0.000 0.218 173 A C 1.961 179.511 177.584 -0.057 0.000 1.157 173 A CA 1.279 53.276 52.037 -0.065 0.000 0.689 173 A CB -0.890 18.081 19.000 -0.049 0.000 0.787 173 A HN 0.908 nan 8.150 nan 0.000 0.465 174 E N -0.428 119.744 120.200 -0.047 0.000 2.102 174 E HA 0.029 4.375 4.350 -0.007 0.000 0.190 174 E C 0.348 176.921 176.600 -0.044 0.000 0.971 174 E CA 1.012 57.388 56.400 -0.040 0.000 0.821 174 E CB 0.099 29.779 29.700 -0.033 0.000 0.777 174 E HN 0.784 nan 8.360 nan 0.000 0.460 175 K N -0.524 119.849 120.400 -0.045 0.000 2.642 175 K HA 0.322 4.638 4.320 -0.007 0.000 0.290 175 K C -1.285 175.303 176.600 -0.021 0.000 1.006 175 K CA -0.716 55.548 56.287 -0.038 0.000 0.869 175 K CB 1.544 34.020 32.500 -0.041 0.000 1.499 175 K HN -0.284 nan 8.250 nan 0.000 0.403 176 T N 1.564 116.125 114.554 0.010 0.000 2.845 176 T HA 0.401 4.747 4.350 -0.007 0.000 0.288 176 T C -0.806 173.904 174.700 0.017 0.000 0.980 176 T CA -0.195 61.946 62.100 0.067 0.000 1.071 176 T CB 1.165 70.136 68.868 0.172 0.000 0.941 176 T HN 0.502 nan 8.240 nan 0.000 0.487 177 T N 4.100 118.663 114.554 0.014 0.000 2.890 177 T HA 0.501 4.847 4.350 -0.007 0.000 0.295 177 T C -0.466 174.230 174.700 -0.007 0.000 0.993 177 T CA -0.590 61.499 62.100 -0.019 0.000 0.979 177 T CB 0.481 69.332 68.868 -0.029 0.000 0.967 177 T HN 0.325 nan 8.240 nan 0.000 0.441 178 L N 3.134 124.348 121.223 -0.015 0.000 2.317 178 L HA 0.828 5.164 4.340 -0.007 0.000 0.281 178 L C -0.534 176.337 176.870 0.001 0.000 1.024 178 L CA -1.089 53.751 54.840 0.001 0.000 0.810 178 L CB 1.665 43.732 42.059 0.013 0.000 1.240 178 L HN 0.312 nan 8.230 nan 0.000 0.427 179 V N 3.454 123.374 119.914 0.011 0.000 2.656 179 V HA 0.555 4.671 4.120 -0.007 0.000 0.307 179 V C -0.415 175.692 176.094 0.021 0.000 1.051 179 V CA -0.646 61.659 62.300 0.009 0.000 0.893 179 V CB 2.487 34.310 31.823 0.001 0.000 0.999 179 V HN 0.435 nan 8.190 nan 0.000 0.426 180 V N 4.360 124.288 119.914 0.024 0.000 2.588 180 V HA 0.547 4.663 4.120 -0.007 0.000 0.304 180 V C -0.378 175.725 176.094 0.015 0.000 1.042 180 V CA -0.933 61.381 62.300 0.023 0.000 0.877 180 V CB 2.054 33.896 31.823 0.032 0.000 0.996 180 V HN 0.842 nan 8.190 nan 0.000 0.425 181 K N 2.947 123.353 120.400 0.010 0.000 2.270 181 K HA 0.756 5.071 4.320 -0.007 0.000 0.255 181 K C -1.025 175.577 176.600 0.004 0.000 0.936 181 K CA -0.722 55.569 56.287 0.007 0.000 0.809 181 K CB 2.399 34.902 32.500 0.004 0.000 1.131 181 K HN 0.706 nan 8.250 nan 0.000 0.427 182 E N 1.686 121.889 120.200 0.005 0.000 2.294 182 E HA 0.387 4.733 4.350 -0.007 0.000 0.272 182 E C 0.101 176.703 176.600 0.004 0.000 0.896 182 E CA 0.220 56.621 56.400 0.003 0.000 0.802 182 E CB 1.124 30.825 29.700 0.002 0.000 1.267 182 E HN 0.673 nan 8.360 nan 0.000 0.406 183 G N 3.334 112.135 108.800 0.002 0.000 2.591 183 G HA2 -0.384 3.572 3.960 -0.007 0.000 0.298 183 G HA3 -0.384 3.572 3.960 -0.007 0.000 0.298 183 G C 0.855 175.757 174.900 0.003 0.000 1.195 183 G CA 0.841 45.942 45.100 0.002 0.000 0.989 183 G HN 1.154 nan 8.290 nan 0.000 0.551 184 T N -1.312 113.245 114.554 0.003 0.000 3.122 184 T HA 0.529 4.875 4.350 -0.007 0.000 0.250 184 T C 0.649 175.352 174.700 0.005 0.000 1.067 184 T CA 0.696 62.798 62.100 0.003 0.000 0.966 184 T CB 0.357 69.227 68.868 0.003 0.000 1.002 184 T HN 0.871 nan 8.240 nan 0.000 0.542 185 V N 2.229 122.147 119.914 0.007 0.000 2.465 185 V HA 0.452 4.568 4.120 -0.007 0.000 0.279 185 V C 0.121 176.220 176.094 0.009 0.000 1.045 185 V CA -0.446 61.859 62.300 0.010 0.000 0.938 185 V CB 1.373 33.205 31.823 0.014 0.000 0.986 185 V HN 0.381 nan 8.190 nan 0.000 0.467 186 T N 6.086 120.644 114.554 0.007 0.000 2.809 186 T HA 0.504 4.850 4.350 -0.007 0.000 0.284 186 T C -0.665 174.038 174.700 0.005 0.000 0.992 186 T CA -0.282 61.820 62.100 0.004 0.000 0.957 186 T CB 1.228 70.095 68.868 -0.002 0.000 0.942 186 T HN 0.419 nan 8.240 nan 0.000 0.439 187 L N 3.496 124.727 121.223 0.012 0.000 2.275 187 L HA 0.660 4.996 4.340 -0.007 0.000 0.288 187 L C -0.395 176.469 176.870 -0.010 0.000 1.046 187 L CA 0.198 55.047 54.840 0.015 0.000 0.805 187 L CB 1.219 43.312 42.059 0.055 0.000 1.193 187 L HN 0.535 nan 8.230 nan 0.000 0.426 188 S N 4.888 120.555 115.700 -0.054 0.000 2.596 188 S HA 0.415 4.881 4.470 -0.007 0.000 0.318 188 S C -0.715 173.782 174.600 -0.171 0.000 1.097 188 S CA -0.700 57.449 58.200 -0.086 0.000 1.080 188 S CB 1.026 64.174 63.200 -0.087 0.000 0.991 188 S HN 0.553 nan 8.310 nan 0.000 0.471 189 K N 3.635 123.943 120.400 -0.153 0.000 2.253 189 K HA 0.275 4.591 4.320 -0.007 0.000 0.277 189 K C -0.875 175.609 176.600 -0.192 0.000 1.053 189 K CA -0.508 55.630 56.287 -0.249 0.000 0.892 189 K CB 0.324 32.737 32.500 -0.144 0.000 1.102 189 K HN 0.482 nan 8.250 nan 0.000 0.469 190 N N 4.820 123.363 118.700 -0.260 0.000 2.430 190 N HA 0.368 5.104 4.740 -0.007 0.000 0.292 190 N C -0.699 174.722 175.510 -0.148 0.000 1.051 190 N CA -0.353 52.591 53.050 -0.177 0.000 0.917 190 N CB 1.478 39.847 38.487 -0.195 0.000 1.164 190 N HN 0.504 nan 8.380 nan 0.000 0.484 191 I N 1.108 121.637 120.570 -0.069 0.000 2.411 191 I HA 0.126 4.292 4.170 -0.007 0.000 0.284 191 I C 0.792 176.897 176.117 -0.020 0.000 1.012 191 I CA -0.673 60.610 61.300 -0.029 0.000 1.119 191 I CB 1.420 39.435 38.000 0.025 0.000 1.261 191 I HN 0.439 nan 8.210 nan 0.000 0.448 192 S N 5.078 120.761 115.700 -0.027 0.000 2.596 192 S HA 0.100 4.566 4.470 -0.007 0.000 0.260 192 S C 1.217 175.804 174.600 -0.022 0.000 1.336 192 S CA -0.353 57.832 58.200 -0.026 0.000 0.993 192 S CB 1.156 64.344 63.200 -0.020 0.000 0.923 192 S HN 0.793 nan 8.310 nan 0.000 0.567 193 K N 0.493 120.874 120.400 -0.033 0.000 2.218 193 K HA -0.147 4.169 4.320 -0.007 0.000 0.205 193 K C 1.721 178.304 176.600 -0.027 0.000 1.046 193 K CA 1.719 57.980 56.287 -0.043 0.000 0.933 193 K CB -0.556 31.917 32.500 -0.045 0.000 0.728 193 K HN 0.800 nan 8.250 nan 0.000 0.454 194 S N -1.739 113.953 115.700 -0.013 0.000 2.575 194 S HA 0.215 4.681 4.470 -0.007 0.000 0.215 194 S C 1.109 175.714 174.600 0.009 0.000 0.966 194 S CA 0.188 58.387 58.200 -0.002 0.000 0.911 194 S CB 0.739 63.940 63.200 0.002 0.000 0.780 194 S HN 0.507 nan 8.310 nan 0.000 0.514 195 G N 1.762 110.569 108.800 0.012 0.000 2.179 195 G HA2 -0.250 3.706 3.960 -0.007 0.000 0.220 195 G HA3 -0.250 3.706 3.960 -0.007 0.000 0.220 195 G C -0.213 174.705 174.900 0.030 0.000 0.990 195 G CA -0.096 45.019 45.100 0.026 0.000 0.646 195 G HN 0.850 nan 8.290 nan 0.000 0.517 196 E N 0.718 120.932 120.200 0.024 0.000 2.316 196 E HA 0.530 4.875 4.350 -0.007 0.000 0.275 196 E C 0.103 176.710 176.600 0.012 0.000 1.029 196 E CA -0.736 55.685 56.400 0.036 0.000 0.871 196 E CB 1.736 31.461 29.700 0.042 0.000 1.022 196 E HN 0.203 nan 8.360 nan 0.000 0.418 197 V N 4.027 123.962 119.914 0.035 0.000 2.465 197 V HA 0.383 4.499 4.120 -0.007 0.000 0.279 197 V C -0.002 176.013 176.094 -0.131 0.000 1.045 197 V CA -0.116 62.157 62.300 -0.044 0.000 0.938 197 V CB 0.794 32.632 31.823 0.024 0.000 0.986 197 V HN 0.881 nan 8.190 nan 0.000 0.467 198 S N 4.064 119.479 115.700 -0.475 0.000 2.595 198 S HA 0.891 5.357 4.470 -0.007 0.000 0.281 198 S C -1.156 172.655 174.600 -1.314 0.000 1.117 198 S CA -0.768 56.748 58.200 -1.140 0.000 0.873 198 S CB 2.155 64.930 63.200 -0.709 0.000 1.108 198 S HN 0.391 nan 8.310 nan 0.000 0.477 199 V N 1.674 120.462 119.914 -1.877 0.000 2.789 199 V HA 0.747 4.863 4.120 -0.007 0.000 0.311 199 V C -0.614 175.137 176.094 -0.571 0.000 1.073 199 V CA -0.695 60.964 62.300 -1.068 0.000 0.921 199 V CB 1.643 32.755 31.823 -1.184 0.000 1.009 199 V HN 1.133 nan 8.190 nan 0.000 0.426 200 E N 3.832 123.848 120.200 -0.307 0.000 2.393 200 E HA 0.835 5.181 4.350 -0.007 0.000 0.273 200 E C -1.658 174.905 176.600 -0.061 0.000 0.918 200 E CA -0.970 55.351 56.400 -0.131 0.000 0.773 200 E CB 3.154 32.785 29.700 -0.116 0.000 1.275 200 E HN 0.533 nan 8.360 nan 0.000 0.451 201 L N 1.617 122.834 121.223 -0.010 0.000 2.410 201 L HA 0.592 4.928 4.340 -0.007 0.000 0.270 201 L C -1.959 174.915 176.870 0.007 0.000 0.983 201 L CA -0.521 54.325 54.840 0.010 0.000 0.822 201 L CB 1.889 43.973 42.059 0.042 0.000 1.285 201 L HN 0.715 nan 8.230 nan 0.000 0.409 202 N N 2.514 121.216 118.700 0.003 0.000 2.310 202 N HA 0.446 5.182 4.740 -0.007 0.000 0.292 202 N C -1.990 173.523 175.510 0.005 0.000 1.049 202 N CA -0.752 52.300 53.050 0.002 0.000 0.849 202 N CB 1.925 40.409 38.487 -0.005 0.000 1.532 202 N HN 0.447 nan 8.380 nan 0.000 0.479 203 D N 0.077 120.481 120.400 0.006 0.000 2.502 203 D HA 0.245 4.881 4.640 -0.007 0.000 0.249 203 D C 0.243 176.545 176.300 0.003 0.000 1.092 203 D CA -0.563 53.441 54.000 0.006 0.000 0.839 203 D CB 1.406 42.211 40.800 0.008 0.000 1.264 203 D HN 0.571 nan 8.370 nan 0.000 0.511 204 T N 0.089 114.644 114.554 0.002 0.000 3.107 204 T HA 0.058 4.404 4.350 -0.007 0.000 0.249 204 T C 0.620 175.321 174.700 0.001 0.000 1.096 204 T CA -0.522 61.578 62.100 0.001 0.000 1.012 204 T CB -0.065 68.803 68.868 0.000 0.000 0.977 204 T HN 0.234 nan 8.240 nan 0.000 0.527 205 D N 2.906 123.307 120.400 0.002 0.000 2.586 205 D HA -0.039 4.597 4.640 -0.007 0.000 0.234 205 D C 1.305 177.605 176.300 0.001 0.000 1.132 205 D CA 0.467 54.468 54.000 0.002 0.000 0.860 205 D CB 1.043 41.845 40.800 0.003 0.000 1.159 205 D HN 0.439 nan 8.370 nan 0.000 0.490 206 S N 1.551 117.251 115.700 0.001 0.000 2.593 206 S HA -0.011 4.455 4.470 -0.007 0.000 0.217 206 S C 0.878 175.479 174.600 0.000 0.000 0.966 206 S CA -0.393 57.807 58.200 0.000 0.000 0.914 206 S CB 0.164 63.364 63.200 0.000 0.000 0.776 206 S HN 0.270 nan 8.310 nan 0.000 0.523 207 S N 0.839 116.540 115.700 0.001 0.000 2.422 207 S HA 0.667 5.133 4.470 -0.007 0.000 0.298 207 S C 1.128 175.728 174.600 0.000 0.000 1.118 207 S CA -0.240 57.960 58.200 0.000 0.000 1.083 207 S CB 0.929 64.130 63.200 0.001 0.000 0.971 207 S HN 0.476 nan 8.310 nan 0.000 0.478 208 A N 4.926 127.746 122.820 -0.000 0.000 2.019 208 A HA 0.107 4.423 4.320 -0.007 0.000 0.219 208 A C 2.212 179.796 177.584 -0.002 0.000 1.164 208 A CA 1.665 53.702 52.037 -0.001 0.000 0.644 208 A CB -0.905 18.094 19.000 -0.002 0.000 0.805 208 A HN 1.146 nan 8.150 nan 0.000 0.449 209 A N -0.640 122.179 122.820 -0.001 0.000 2.014 209 A HA 0.028 4.344 4.320 -0.007 0.000 0.218 209 A C 2.174 179.758 177.584 -0.000 0.000 1.163 209 A CA 2.088 54.124 52.037 -0.001 0.000 0.652 209 A CB -0.624 18.376 19.000 -0.001 0.000 0.808 209 A HN 0.730 nan 8.150 nan 0.000 0.449 210 T N -3.534 111.020 114.554 0.001 0.000 2.985 210 T HA 0.228 4.574 4.350 -0.007 0.000 0.254 210 T C 0.648 175.350 174.700 0.003 0.000 1.021 210 T CA -0.013 62.088 62.100 0.002 0.000 0.957 210 T CB -0.210 68.659 68.868 0.003 0.000 1.047 210 T HN 0.316 nan 8.240 nan 0.000 0.511 211 K N 2.082 122.484 120.400 0.002 0.000 2.451 211 K HA 0.166 4.482 4.320 -0.007 0.000 0.280 211 K C -0.760 175.843 176.600 0.005 0.000 1.020 211 K CA -0.150 56.139 56.287 0.003 0.000 1.008 211 K CB 0.363 32.865 32.500 0.002 0.000 0.917 211 K HN -0.057 nan 8.250 nan 0.000 0.478 212 K N 2.300 122.705 120.400 0.009 0.000 2.205 212 K HA 0.214 4.530 4.320 -0.007 0.000 0.279 212 K C -0.438 176.170 176.600 0.014 0.000 1.027 212 K CA -0.262 56.033 56.287 0.013 0.000 0.932 212 K CB 1.755 34.267 32.500 0.020 0.000 1.032 212 K HN 0.760 nan 8.250 nan 0.000 0.466 213 T N -1.330 113.233 114.554 0.014 0.000 2.907 213 T HA 0.909 5.255 4.350 -0.007 0.000 0.290 213 T C -0.901 173.817 174.700 0.031 0.000 1.066 213 T CA -1.099 61.012 62.100 0.019 0.000 1.012 213 T CB 1.981 70.856 68.868 0.011 0.000 1.184 213 T HN 0.454 nan 8.240 nan 0.000 0.522 214 A N 0.115 122.961 122.820 0.044 0.000 2.594 214 A HA 0.904 5.220 4.320 -0.007 0.000 0.295 214 A C -0.910 176.725 177.584 0.086 0.000 1.071 214 A CA -0.720 51.359 52.037 0.070 0.000 0.685 214 A CB 1.236 20.295 19.000 0.099 0.000 1.285 214 A HN 1.649 nan 8.150 nan 0.000 0.405 215 A N 1.265 124.147 122.820 0.104 0.000 2.342 215 A HA 0.691 5.007 4.320 -0.007 0.000 0.323 215 A C -0.813 176.892 177.584 0.203 0.000 1.125 215 A CA -0.379 51.732 52.037 0.122 0.000 0.785 215 A CB 0.853 19.892 19.000 0.065 0.000 1.221 215 A HN 1.328 nan 8.150 nan 0.000 0.463 216 W N 4.082 125.386 121.300 0.007 0.000 2.361 216 W HA 0.360 5.017 4.660 -0.006 0.000 0.309 216 W C -0.995 175.532 176.519 0.013 0.000 1.122 216 W CA -0.562 56.786 57.345 0.006 0.000 1.208 216 W CB 1.189 30.634 29.460 -0.025 0.000 1.246 216 W HN 0.724 nan 8.180 nan 0.000 0.490 217 N N 3.317 121.608 118.700 -0.681 0.000 2.546 217 N HA 0.020 4.756 4.740 -0.007 0.000 0.238 217 N C 0.999 175.948 175.510 -0.936 0.000 0.984 217 N CA 0.195 52.892 53.050 -0.589 0.000 0.935 217 N CB 1.358 39.634 38.487 -0.351 0.000 1.122 217 N HN 0.411 nan 8.380 nan 0.000 0.510 218 S N 1.519 116.857 115.700 -0.603 0.000 2.442 218 S HA -0.064 4.402 4.470 -0.007 0.000 0.236 218 S C 1.835 176.322 174.600 -0.187 0.000 1.007 218 S CA 0.996 59.022 58.200 -0.291 0.000 0.965 218 S CB -0.390 62.842 63.200 0.053 0.000 0.773 218 S HN 0.497 nan 8.310 nan 0.000 0.504 219 G N 1.484 110.175 108.800 -0.182 0.000 2.443 219 G HA2 -0.015 3.941 3.960 -0.007 0.000 0.219 219 G HA3 -0.015 3.941 3.960 -0.007 0.000 0.219 219 G C 1.356 176.188 174.900 -0.114 0.000 1.131 219 G CA 1.228 46.262 45.100 -0.109 0.000 0.775 219 G HN 0.770 nan 8.290 nan 0.000 0.547 220 T N -4.234 110.207 114.554 -0.188 0.000 3.111 220 T HA 0.409 4.755 4.350 -0.007 0.000 0.284 220 T C 0.886 175.477 174.700 -0.182 0.000 0.983 220 T CA 0.836 62.849 62.100 -0.145 0.000 0.900 220 T CB 0.220 69.014 68.868 -0.124 0.000 1.132 220 T HN 0.323 nan 8.240 nan 0.000 0.531 221 S N 0.941 116.443 115.700 -0.330 0.000 3.631 221 S HA -0.144 4.322 4.470 -0.007 0.000 0.366 221 S C -0.059 174.343 174.600 -0.330 0.000 0.993 221 S CA 0.987 58.989 58.200 -0.329 0.000 1.167 221 S CB -1.753 61.528 63.200 0.135 0.000 0.909 221 S HN 0.844 nan 8.310 nan 0.000 0.478 222 T N 2.012 116.168 114.554 -0.663 0.000 2.848 222 T HA 0.580 4.926 4.350 -0.007 0.000 0.285 222 T C -0.647 173.987 174.700 -0.110 0.000 0.995 222 T CA -0.531 61.466 62.100 -0.172 0.000 0.970 222 T CB 1.534 70.344 68.868 -0.098 0.000 0.976 222 T HN 0.330 nan 8.240 nan 0.000 0.441 223 L N 3.639 125.073 121.223 0.352 0.000 2.264 223 L HA 0.533 4.869 4.340 -0.007 0.000 0.289 223 L C -0.133 176.888 176.870 0.251 0.000 1.044 223 L CA 0.162 55.252 54.840 0.417 0.000 0.807 223 L CB 1.004 43.395 42.059 0.553 0.000 1.192 223 L HN 0.600 nan 8.230 nan 0.000 0.425 224 T N 6.556 121.215 114.554 0.176 0.000 2.749 224 T HA 0.519 4.865 4.350 -0.007 0.000 0.287 224 T C 0.160 174.920 174.700 0.100 0.000 0.970 224 T CA -0.166 62.019 62.100 0.141 0.000 0.980 224 T CB 0.361 69.285 68.868 0.093 0.000 0.924 224 T HN 0.376 nan 8.240 nan 0.000 0.456 225 I N 2.857 123.485 120.570 0.097 0.000 2.396 225 I HA 0.328 4.494 4.170 -0.007 0.000 0.292 225 I C 0.608 176.723 176.117 -0.002 0.000 0.999 225 I CA -0.392 60.944 61.300 0.059 0.000 1.310 225 I CB 1.307 39.352 38.000 0.076 0.000 1.404 225 I HN 0.463 nan 8.210 nan 0.000 0.496 226 T N 5.297 119.843 114.554 -0.013 0.000 2.863 226 T HA 0.602 4.948 4.350 -0.007 0.000 0.285 226 T C -0.624 174.064 174.700 -0.020 0.000 1.009 226 T CA -0.452 61.622 62.100 -0.044 0.000 0.989 226 T CB 2.101 70.939 68.868 -0.049 0.000 1.004 226 T HN 0.223 nan 8.240 nan 0.000 0.455 227 V N 3.573 123.471 119.914 -0.025 0.000 2.686 227 V HA 0.466 4.582 4.120 -0.007 0.000 0.306 227 V C 0.283 176.367 176.094 -0.018 0.000 1.065 227 V CA -1.024 61.268 62.300 -0.013 0.000 0.894 227 V CB 1.597 33.418 31.823 -0.003 0.000 1.004 227 V HN 1.002 nan 8.190 nan 0.000 0.424 228 N N 3.139 121.831 118.700 -0.013 0.000 2.727 228 N HA -0.236 4.500 4.740 -0.007 0.000 0.249 228 N C 0.559 176.057 175.510 -0.020 0.000 1.048 228 N CA 1.163 54.205 53.050 -0.013 0.000 0.714 228 N CB -0.863 37.619 38.487 -0.009 0.000 0.959 228 N HN 1.011 nan 8.380 nan 0.000 0.544 229 S N -2.651 113.034 115.700 -0.025 0.000 3.382 229 S HA -0.248 4.218 4.470 -0.007 0.000 0.293 229 S C -0.139 174.432 174.600 -0.048 0.000 1.262 229 S CA 1.421 59.602 58.200 -0.032 0.000 0.969 229 S CB -0.902 62.285 63.200 -0.023 0.000 1.136 229 S HN 0.701 nan 8.310 nan 0.000 0.635 230 K N 0.684 121.048 120.400 -0.059 0.000 2.422 230 K HA 0.376 4.692 4.320 -0.007 0.000 0.251 230 K C -0.454 176.058 176.600 -0.145 0.000 0.933 230 K CA -0.890 55.341 56.287 -0.092 0.000 0.798 230 K CB 1.566 34.028 32.500 -0.063 0.000 1.238 230 K HN 0.056 nan 8.250 nan 0.000 0.428 231 K N 1.135 121.370 120.400 -0.276 0.000 2.448 231 K HA -0.024 4.292 4.320 -0.007 0.000 0.278 231 K C 0.979 177.370 176.600 -0.349 0.000 1.009 231 K CA 0.382 56.383 56.287 -0.476 0.000 0.995 231 K CB 0.562 32.410 32.500 -1.086 0.000 0.917 231 K HN 0.748 nan 8.250 nan 0.000 0.481 232 T N -0.058 114.418 114.554 -0.131 0.000 3.019 232 T HA 0.131 4.477 4.350 -0.007 0.000 0.247 232 T C 0.148 175.011 174.700 0.271 0.000 0.992 232 T CA -0.071 62.074 62.100 0.076 0.000 1.036 232 T CB 0.386 69.281 68.868 0.045 0.000 1.063 232 T HN 0.437 nan 8.240 nan 0.000 0.476 233 K N 0.749 121.317 120.400 0.280 0.000 2.546 233 K HA 0.561 4.877 4.320 -0.007 0.000 0.264 233 K C -2.291 174.494 176.600 0.308 0.000 0.937 233 K CA -0.840 55.615 56.287 0.280 0.000 0.833 233 K CB 2.147 34.729 32.500 0.136 0.000 1.378 233 K HN -0.063 nan 8.250 nan 0.000 0.432 234 D N 1.724 122.256 120.400 0.220 0.000 2.256 234 D HA 0.354 4.990 4.640 -0.007 0.000 0.240 234 D C -1.140 175.218 176.300 0.097 0.000 1.062 234 D CA -0.459 53.640 54.000 0.165 0.000 0.832 234 D CB 1.265 42.116 40.800 0.086 0.000 1.135 234 D HN 0.112 nan 8.370 nan 0.000 0.484 235 L N 2.759 124.068 121.223 0.144 0.000 2.276 235 L HA 0.355 4.690 4.340 -0.007 0.000 0.286 235 L C -0.415 176.536 176.870 0.135 0.000 1.024 235 L CA -0.770 54.123 54.840 0.089 0.000 0.826 235 L CB 1.637 43.802 42.059 0.177 0.000 1.211 235 L HN 0.115 nan 8.230 nan 0.000 0.422 236 V N 4.020 123.923 119.914 -0.018 0.000 2.394 236 V HA 0.378 4.494 4.120 -0.007 0.000 0.282 236 V C -0.383 175.667 176.094 -0.074 0.000 1.031 236 V CA -0.431 61.903 62.300 0.057 0.000 0.881 236 V CB 1.144 32.975 31.823 0.014 0.000 0.982 236 V HN 0.360 nan 8.190 nan 0.000 0.451 237 F N 3.396 123.449 119.950 0.171 0.000 2.303 237 F HA 0.398 4.920 4.527 -0.008 0.000 0.368 237 F C 1.090 176.972 175.800 0.137 0.000 1.105 237 F CA -0.556 57.554 58.000 0.183 0.000 1.153 237 F CB 1.145 40.312 39.000 0.280 0.000 1.362 237 F HN 0.587 nan 8.300 nan 0.000 0.511 238 T N -1.738 112.911 114.554 0.158 0.000 2.849 238 T HA 0.174 4.520 4.350 -0.007 0.000 0.284 238 T C 1.320 176.088 174.700 0.112 0.000 1.004 238 T CA -0.175 61.990 62.100 0.108 0.000 1.021 238 T CB 1.382 70.280 68.868 0.050 0.000 1.013 238 T HN 0.503 nan 8.240 nan 0.000 0.527 239 S N 0.125 115.874 115.700 0.082 0.000 2.515 239 S HA -0.028 4.438 4.470 -0.007 0.000 0.231 239 S C 1.578 176.209 174.600 0.052 0.000 0.987 239 S CA 0.309 58.551 58.200 0.069 0.000 0.936 239 S CB -0.576 62.655 63.200 0.052 0.000 0.766 239 S HN 0.636 nan 8.310 nan 0.000 0.528 240 S N 2.063 117.789 115.700 0.043 0.000 2.634 240 S HA 0.232 4.698 4.470 -0.007 0.000 0.221 240 S C 0.045 174.661 174.600 0.027 0.000 0.952 240 S CA -0.223 57.994 58.200 0.028 0.000 0.930 240 S CB -0.699 62.512 63.200 0.018 0.000 0.780 240 S HN 0.765 nan 8.310 nan 0.000 0.498 241 N N 1.333 120.061 118.700 0.047 0.000 2.754 241 N HA -0.150 4.586 4.740 -0.007 0.000 0.248 241 N C -0.132 175.396 175.510 0.031 0.000 1.093 241 N CA 0.952 54.028 53.050 0.044 0.000 0.699 241 N CB -1.631 36.862 38.487 0.010 0.000 1.016 241 N HN 0.588 nan 8.380 nan 0.000 0.552 242 T N -2.523 112.057 114.554 0.043 0.000 2.940 242 T HA 0.818 5.164 4.350 -0.007 0.000 0.288 242 T C -0.117 174.583 174.700 -0.001 0.000 1.045 242 T CA -0.883 61.242 62.100 0.042 0.000 1.018 242 T CB 2.228 71.112 68.868 0.027 0.000 1.151 242 T HN 0.144 nan 8.240 nan 0.000 0.529 243 I N 1.691 122.239 120.570 -0.037 0.000 2.509 243 I HA 0.520 4.686 4.170 -0.007 0.000 0.293 243 I C 0.209 176.228 176.117 -0.164 0.000 1.020 243 I CA -0.838 60.313 61.300 -0.248 0.000 1.088 243 I CB 2.471 40.250 38.000 -0.367 0.000 1.267 243 I HN 1.006 nan 8.210 nan 0.000 0.430 244 T N 2.693 117.140 114.554 -0.178 0.000 2.908 244 T HA 0.748 5.094 4.350 -0.007 0.000 0.290 244 T C -0.975 173.659 174.700 -0.108 0.000 1.034 244 T CA -0.838 61.197 62.100 -0.109 0.000 1.010 244 T CB 2.241 71.068 68.868 -0.068 0.000 1.068 244 T HN 0.341 nan 8.240 nan 0.000 0.481 245 V N 1.499 121.368 119.914 -0.075 0.000 2.656 245 V HA 0.720 4.836 4.120 -0.007 0.000 0.307 245 V C -1.320 174.749 176.094 -0.042 0.000 1.051 245 V CA -0.508 61.763 62.300 -0.049 0.000 0.893 245 V CB 1.755 33.551 31.823 -0.044 0.000 0.999 245 V HN 1.171 nan 8.190 nan 0.000 0.426 246 Q N 4.054 123.832 119.800 -0.036 0.000 2.315 246 Q HA 0.520 4.856 4.340 -0.007 0.000 0.273 246 Q C -1.357 174.609 176.000 -0.057 0.000 1.053 246 Q CA -0.669 55.095 55.803 -0.064 0.000 0.817 246 Q CB 2.494 31.169 28.738 -0.106 0.000 1.326 246 Q HN 0.819 nan 8.270 nan 0.000 0.423 247 Q N 1.584 121.352 119.800 -0.052 0.000 2.221 247 Q HA 0.314 4.650 4.340 -0.007 0.000 0.242 247 Q C -1.112 174.844 176.000 -0.073 0.000 0.940 247 Q CA -0.497 55.310 55.803 0.007 0.000 0.896 247 Q CB 1.164 29.919 28.738 0.029 0.000 1.226 247 Q HN 0.517 nan 8.270 nan 0.000 0.463 248 Y N 0.384 120.685 120.300 0.001 0.000 2.307 248 Y HA 0.009 4.555 4.550 -0.007 0.000 0.324 248 Y C 0.814 176.714 175.900 -0.000 0.000 1.238 248 Y CA -0.283 57.818 58.100 0.001 0.000 1.280 248 Y CB 0.591 39.053 38.460 0.003 0.000 1.248 248 Y HN 0.595 nan 8.280 nan 0.000 0.508 249 D N 0.217 120.701 120.400 0.140 0.000 2.364 249 D HA -0.085 4.551 4.640 -0.007 0.000 0.236 249 D C 0.699 177.059 176.300 0.100 0.000 1.221 249 D CA 0.391 54.445 54.000 0.091 0.000 0.891 249 D CB 1.081 41.921 40.800 0.068 0.000 1.190 249 D HN 0.680 nan 8.370 nan 0.000 0.449 250 S N 1.255 116.990 115.700 0.059 0.000 2.440 250 S HA -0.234 4.232 4.470 -0.007 0.000 0.238 250 S C 1.456 176.078 174.600 0.037 0.000 1.010 250 S CA 1.272 59.498 58.200 0.043 0.000 0.972 250 S CB -0.402 62.814 63.200 0.027 0.000 0.774 250 S HN 0.609 nan 8.310 nan 0.000 0.501 251 N N 1.493 120.221 118.700 0.046 0.000 2.453 251 N HA 0.021 4.757 4.740 -0.007 0.000 0.183 251 N C 1.201 176.728 175.510 0.028 0.000 1.041 251 N CA 1.099 54.170 53.050 0.035 0.000 0.900 251 N CB -1.032 37.479 38.487 0.039 0.000 0.961 251 N HN 0.397 nan 8.380 nan 0.000 0.443 252 G N -1.280 107.546 108.800 0.044 0.000 2.155 252 G HA2 -0.335 3.621 3.960 -0.007 0.000 0.257 252 G HA3 -0.335 3.621 3.960 -0.007 0.000 0.257 252 G C 0.801 175.667 174.900 -0.057 0.000 0.983 252 G CA 1.406 46.480 45.100 -0.043 0.000 0.676 252 G HN 0.765 nan 8.290 nan 0.000 0.528 253 T N -3.331 111.287 114.554 0.107 0.000 3.028 253 T HA 0.495 4.841 4.350 -0.007 0.000 0.250 253 T C 1.143 176.009 174.700 0.277 0.000 0.979 253 T CA 1.240 63.424 62.100 0.139 0.000 1.004 253 T CB 0.230 69.138 68.868 0.066 0.000 1.120 253 T HN 1.420 nan 8.240 nan 0.000 0.482 254 S N 1.687 117.527 115.700 0.233 0.000 2.509 254 S HA 0.732 5.198 4.470 -0.007 0.000 0.297 254 S C -0.231 174.376 174.600 0.012 0.000 1.118 254 S CA -0.966 57.304 58.200 0.116 0.000 1.074 254 S CB 1.068 64.297 63.200 0.048 0.000 1.038 254 S HN 0.393 nan 8.310 nan 0.000 0.498 255 L N 2.447 123.536 121.223 -0.223 0.000 2.467 255 L HA 0.324 4.660 4.340 -0.007 0.000 0.270 255 L C 0.852 177.617 176.870 -0.174 0.000 1.205 255 L CA -0.044 54.556 54.840 -0.399 0.000 0.828 255 L CB 0.289 42.113 42.059 -0.391 0.000 1.101 255 L HN 0.866 nan 8.230 nan 0.000 0.479 256 E N 1.147 121.258 120.200 -0.149 0.000 2.299 256 E HA 0.676 5.021 4.350 -0.007 0.000 0.265 256 E C 0.264 176.820 176.600 -0.075 0.000 0.911 256 E CA -0.414 55.940 56.400 -0.077 0.000 0.789 256 E CB 1.814 31.492 29.700 -0.037 0.000 1.246 256 E HN 0.685 nan 8.360 nan 0.000 0.427 257 G N 1.648 110.417 108.800 -0.051 0.000 2.566 257 G HA2 -0.255 3.701 3.960 -0.007 0.000 0.280 257 G HA3 -0.255 3.701 3.960 -0.007 0.000 0.280 257 G C -0.215 174.653 174.900 -0.053 0.000 1.225 257 G CA 0.288 45.361 45.100 -0.044 0.000 0.966 257 G HN 1.456 nan 8.290 nan 0.000 0.560 258 S N -0.978 114.693 115.700 -0.048 0.000 2.569 258 S HA 0.854 5.320 4.470 -0.007 0.000 0.280 258 S C -0.031 174.540 174.600 -0.049 0.000 1.111 258 S CA 0.468 58.638 58.200 -0.049 0.000 0.887 258 S CB 1.790 64.968 63.200 -0.037 0.000 1.095 258 S HN 2.419 nan 8.310 nan 0.000 0.476 259 A N 1.341 124.130 122.820 -0.052 0.000 2.498 259 A HA 0.580 4.896 4.320 -0.007 0.000 0.239 259 A C -0.167 177.393 177.584 -0.041 0.000 1.068 259 A CA -0.395 51.612 52.037 -0.051 0.000 0.766 259 A CB -0.145 18.824 19.000 -0.051 0.000 1.003 259 A HN 1.036 nan 8.150 nan 0.000 0.497 260 V N 2.910 122.799 119.914 -0.041 0.000 2.448 260 V HA 0.256 4.372 4.120 -0.007 0.000 0.295 260 V C 0.378 176.447 176.094 -0.041 0.000 1.025 260 V CA -0.636 61.642 62.300 -0.036 0.000 0.859 260 V CB 1.449 33.251 31.823 -0.034 0.000 0.988 260 V HN 1.031 nan 8.190 nan 0.000 0.431 261 E N 4.458 124.640 120.200 -0.030 0.000 2.344 261 E HA 0.173 4.519 4.350 -0.007 0.000 0.270 261 E C -0.440 176.143 176.600 -0.028 0.000 1.021 261 E CA -0.656 55.729 56.400 -0.025 0.000 0.887 261 E CB 0.701 30.399 29.700 -0.004 0.000 0.997 261 E HN 0.456 nan 8.360 nan 0.000 0.429 262 I N 4.709 125.251 120.570 -0.045 0.000 2.618 262 I HA -0.075 4.091 4.170 -0.007 0.000 0.284 262 I C 1.559 177.676 176.117 -0.000 0.000 1.146 262 I CA 0.698 61.944 61.300 -0.090 0.000 1.425 262 I CB 0.731 38.611 38.000 -0.200 0.000 1.383 262 I HN 0.723 nan 8.210 nan 0.000 0.562 263 T N 2.818 117.355 114.554 -0.028 0.000 2.975 263 T HA 0.252 4.598 4.350 -0.007 0.000 0.257 263 T C 0.593 175.353 174.700 0.100 0.000 1.003 263 T CA -0.054 62.093 62.100 0.078 0.000 0.932 263 T CB 0.654 69.546 68.868 0.040 0.000 1.087 263 T HN 0.440 nan 8.240 nan 0.000 0.512 264 K N 0.296 120.623 120.400 -0.123 0.000 2.551 264 K HA 0.392 4.708 4.320 -0.007 0.000 0.269 264 K C -0.073 176.314 176.600 -0.356 0.000 0.949 264 K CA -0.736 55.481 56.287 -0.117 0.000 0.849 264 K CB 2.159 34.629 32.500 -0.048 0.000 1.411 264 K HN -0.039 nan 8.250 nan 0.000 0.432 265 L N 1.776 122.864 121.223 -0.225 0.000 2.079 265 L HA -0.165 4.171 4.340 -0.007 0.000 0.210 265 L C 1.631 178.408 176.870 -0.154 0.000 1.081 265 L CA 2.229 56.939 54.840 -0.217 0.000 0.752 265 L CB -0.469 41.569 42.059 -0.035 0.000 0.896 265 L HN 0.820 nan 8.230 nan 0.000 0.433 266 D N -0.686 119.654 120.400 -0.101 0.000 2.190 266 D HA -0.231 4.405 4.640 -0.007 0.000 0.200 266 D C 1.977 178.225 176.300 -0.087 0.000 0.992 266 D CA 1.461 55.419 54.000 -0.071 0.000 0.854 266 D CB 0.079 40.851 40.800 -0.047 0.000 0.936 266 D HN 0.556 nan 8.370 nan 0.000 0.462 267 E N -0.618 119.506 120.200 -0.126 0.000 2.208 267 E HA -0.059 4.287 4.350 -0.007 0.000 0.193 267 E C 2.212 178.735 176.600 -0.128 0.000 0.988 267 E CA 0.346 56.674 56.400 -0.119 0.000 0.828 267 E CB 0.117 29.738 29.700 -0.131 0.000 0.763 267 E HN 0.448 nan 8.360 nan 0.000 0.478 268 I N 1.336 121.801 120.570 -0.174 0.000 2.202 268 I HA -0.282 3.884 4.170 -0.007 0.000 0.242 268 I C 2.207 178.287 176.117 -0.062 0.000 1.091 268 I CA 1.197 62.421 61.300 -0.126 0.000 1.368 268 I CB -0.247 37.668 38.000 -0.143 0.000 1.058 268 I HN 0.006 nan 8.210 nan 0.000 0.410 269 K N 1.000 121.364 120.400 -0.059 0.000 2.063 269 K HA -0.203 4.113 4.320 -0.007 0.000 0.208 269 K C 1.797 178.383 176.600 -0.024 0.000 1.048 269 K CA 1.980 58.248 56.287 -0.030 0.000 0.928 269 K CB -0.435 32.047 32.500 -0.029 0.000 0.713 269 K HN 0.444 nan 8.250 nan 0.000 0.442 270 N N 0.562 119.242 118.700 -0.034 0.000 2.149 270 N HA -0.169 4.567 4.740 -0.007 0.000 0.188 270 N C 1.808 177.309 175.510 -0.015 0.000 1.019 270 N CA 0.819 53.854 53.050 -0.024 0.000 0.857 270 N CB -0.139 38.329 38.487 -0.031 0.000 0.997 270 N HN 0.199 nan 8.380 nan 0.000 0.426 271 A N 0.830 123.639 122.820 -0.019 0.000 2.067 271 A HA -0.017 4.299 4.320 -0.007 0.000 0.219 271 A C 1.876 179.470 177.584 0.017 0.000 1.158 271 A CA 0.862 52.898 52.037 -0.002 0.000 0.661 271 A CB -0.326 18.669 19.000 -0.009 0.000 0.801 271 A HN 0.210 nan 8.150 nan 0.000 0.452 272 L N -0.962 120.268 121.223 0.013 0.000 2.592 272 L HA 0.080 4.416 4.340 -0.007 0.000 0.227 272 L C 0.866 177.746 176.870 0.015 0.000 1.127 272 L CA -0.062 54.791 54.840 0.021 0.000 0.884 272 L CB -0.191 41.880 42.059 0.020 0.000 1.065 272 L HN 0.224 nan 8.230 nan 0.000 0.457 273 K N 0.000 120.406 120.400 0.009 0.000 2.780 273 K HA 0.000 4.316 4.320 -0.007 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