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 2nyg_1_C DATA FIRST_RESID 2 DATA SEQUENCE LKKIVESTTF PRTKQSITED LKALGLKKGM TVLVHSSLSS IGWVNGGAVA DATA SEQUENCE VIQALIDVVT EEGTIVMPSQ SVELSDPKEW GNPPVPEEWW DIIRESMPAY DATA SEQUENCE NSNYTPTTRG MGQIVELFRS YPEVKRSNHP NYSFVAWGKH KNKILNQHPL DATA SEQUENCE EFGLGEQSPL GKLYIRESYV LLLGADFDSS TCFHLAEYRI PYQKIINRGA DATA SEQUENCE PIIVEGKRVW KEYKELEFRE ELFQEVGQAF EAEHNMKVGK VGSANCRLFS DATA SEQUENCE LTEAVDFAEK WFINNDSKNI 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 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.879 176.870 0.015 0.000 1.165 2 L CA 0.000 54.871 54.840 0.052 0.000 0.813 2 L CB 0.000 42.087 42.059 0.046 0.000 0.961 3 K N 1.004 121.399 120.400 -0.007 0.000 2.000 3 K HA -0.188 4.132 4.320 -0.000 0.000 0.218 3 K C 2.075 178.665 176.600 -0.017 0.000 1.053 3 K CA 3.446 59.716 56.287 -0.029 0.000 0.946 3 K CB -1.776 30.711 32.500 -0.022 0.000 0.723 3 K HN 0.435 nan 8.250 nan 0.000 0.446 4 K N 0.787 121.189 120.400 0.002 0.000 2.113 4 K HA -0.060 4.260 4.320 -0.000 0.000 0.208 4 K C 2.186 178.801 176.600 0.024 0.000 1.047 4 K CA 1.804 58.097 56.287 0.011 0.000 0.928 4 K CB -0.772 31.738 32.500 0.017 0.000 0.716 4 K HN 0.466 nan 8.250 nan 0.000 0.446 5 I N 0.857 121.453 120.570 0.043 0.000 2.163 5 I HA -0.168 4.002 4.170 -0.000 0.000 0.240 5 I C 2.471 178.638 176.117 0.082 0.000 1.081 5 I CA 0.924 62.273 61.300 0.082 0.000 1.353 5 I CB -1.237 36.845 38.000 0.137 0.000 1.054 5 I HN 0.136 nan 8.210 nan 0.000 0.407 6 V N 2.180 122.105 119.914 0.019 0.000 2.220 6 V HA -0.255 3.865 4.120 -0.000 0.000 0.246 6 V C 2.153 178.217 176.094 -0.051 0.000 1.049 6 V CA 2.190 64.436 62.300 -0.090 0.000 1.003 6 V CB -1.022 30.644 31.823 -0.263 0.000 0.634 6 V HN 0.575 nan 8.190 nan 0.000 0.444 7 E N 0.857 121.030 120.200 -0.046 0.000 2.405 7 E HA -0.057 4.293 4.350 -0.000 0.000 0.194 7 E C 1.355 177.956 176.600 0.002 0.000 1.149 7 E CA 0.871 57.255 56.400 -0.027 0.000 0.933 7 E CB -0.208 29.474 29.700 -0.031 0.000 1.028 7 E HN 0.700 nan 8.360 nan 0.000 0.487 8 S N -1.043 114.670 115.700 0.022 0.000 2.649 8 S HA 0.088 4.558 4.470 -0.000 0.000 0.246 8 S C 0.562 175.193 174.600 0.053 0.000 1.057 8 S CA -0.457 57.763 58.200 0.034 0.000 1.051 8 S CB 0.559 63.781 63.200 0.037 0.000 1.018 8 S HN 0.058 nan 8.310 nan 0.000 0.569 9 T N 2.077 116.672 114.554 0.069 0.000 2.799 9 T HA 0.395 4.745 4.350 -0.000 0.000 0.286 9 T C 0.979 175.739 174.700 0.099 0.000 0.973 9 T CA -0.067 62.094 62.100 0.102 0.000 1.035 9 T CB 1.559 70.525 68.868 0.165 0.000 0.932 9 T HN 0.228 nan 8.240 nan 0.000 0.469 10 T N 2.591 117.217 114.554 0.120 0.000 2.770 10 T HA 0.122 4.472 4.350 -0.000 0.000 0.263 10 T C -0.069 174.773 174.700 0.238 0.000 1.039 10 T CA 0.990 63.175 62.100 0.141 0.000 1.142 10 T CB -0.111 68.831 68.868 0.123 0.000 0.868 10 T HN 0.472 nan 8.240 nan 0.000 0.435 11 F N 0.570 120.562 119.950 0.071 0.000 2.619 11 F HA 0.525 5.052 4.527 -0.000 0.000 0.308 11 F C -2.689 173.194 175.800 0.138 0.000 1.097 11 F CA -2.502 55.550 58.000 0.086 0.000 0.953 11 F CB 1.312 40.345 39.000 0.056 0.000 1.287 11 F HN -0.123 nan 8.300 nan 0.000 0.446 12 P HA 0.096 nan 4.420 nan 0.000 0.265 12 P C -1.132 176.190 177.300 0.036 0.000 1.187 12 P CA 0.022 63.116 63.100 -0.011 0.000 0.766 12 P CB 0.377 32.003 31.700 -0.123 0.000 0.820 13 R N 1.760 122.235 120.500 -0.041 0.000 2.428 13 R HA 0.593 4.932 4.340 -0.000 0.000 0.294 13 R C 0.238 176.463 176.300 -0.125 0.000 1.000 13 R CA -0.192 55.879 56.100 -0.049 0.000 0.960 13 R CB 0.307 30.550 30.300 -0.096 0.000 1.076 13 R HN 0.390 nan 8.270 nan 0.000 0.475 14 T N 0.786 115.302 114.554 -0.062 0.000 2.907 14 T HA 0.257 4.607 4.350 -0.000 0.000 0.290 14 T C 1.157 175.810 174.700 -0.078 0.000 1.066 14 T CA -0.825 61.230 62.100 -0.074 0.000 1.012 14 T CB 2.443 71.307 68.868 -0.006 0.000 1.184 14 T HN 0.478 nan 8.240 nan 0.000 0.522 15 K N 0.490 120.843 120.400 -0.078 0.000 2.097 15 K HA -0.125 4.194 4.320 -0.000 0.000 0.205 15 K C 2.437 179.002 176.600 -0.058 0.000 1.050 15 K CA 1.741 57.981 56.287 -0.079 0.000 0.938 15 K CB -0.402 32.056 32.500 -0.070 0.000 0.718 15 K HN 0.632 nan 8.250 nan 0.000 0.442 16 Q N 0.807 120.586 119.800 -0.034 0.000 1.994 16 Q HA -0.124 4.216 4.340 -0.000 0.000 0.198 16 Q C 2.091 178.080 176.000 -0.019 0.000 0.976 16 Q CA 2.166 57.956 55.803 -0.021 0.000 0.828 16 Q CB -1.235 27.502 28.738 -0.002 0.000 0.894 16 Q HN 0.692 nan 8.270 nan 0.000 0.432 17 S N 0.501 116.199 115.700 -0.003 0.000 2.359 17 S HA -0.174 4.296 4.470 -0.000 0.000 0.223 17 S C 2.064 176.650 174.600 -0.024 0.000 1.039 17 S CA 1.628 59.830 58.200 0.002 0.000 1.042 17 S CB -0.688 62.534 63.200 0.036 0.000 0.915 17 S HN 0.624 nan 8.310 nan 0.000 0.439 18 I N 1.706 122.250 120.570 -0.043 0.000 2.454 18 I HA -0.136 4.033 4.170 -0.000 0.000 0.254 18 I C 2.558 178.632 176.117 -0.071 0.000 1.156 18 I CA 1.445 62.707 61.300 -0.065 0.000 1.433 18 I CB -0.738 37.207 38.000 -0.090 0.000 1.082 18 I HN 0.399 nan 8.210 nan 0.000 0.432 19 T N 0.205 114.720 114.554 -0.065 0.000 2.896 19 T HA -0.108 4.242 4.350 -0.000 0.000 0.263 19 T C 2.241 176.907 174.700 -0.055 0.000 1.050 19 T CA 1.501 63.560 62.100 -0.067 0.000 1.140 19 T CB -0.292 68.541 68.868 -0.059 0.000 0.877 19 T HN 0.580 nan 8.240 nan 0.000 0.457 20 E N 2.333 122.507 120.200 -0.042 0.000 2.051 20 E HA -0.210 4.140 4.350 -0.000 0.000 0.192 20 E C 1.860 178.437 176.600 -0.040 0.000 0.991 20 E CA 1.615 57.993 56.400 -0.036 0.000 0.799 20 E CB -0.862 28.822 29.700 -0.026 0.000 0.748 20 E HN 0.514 nan 8.360 nan 0.000 0.449 21 D N 0.154 120.529 120.400 -0.041 0.000 2.144 21 D HA -0.025 4.615 4.640 -0.000 0.000 0.200 21 D C 2.108 178.376 176.300 -0.053 0.000 0.978 21 D CA 0.705 54.680 54.000 -0.042 0.000 0.833 21 D CB -0.171 40.606 40.800 -0.038 0.000 0.961 21 D HN 0.400 nan 8.370 nan 0.000 0.470 22 L N 0.506 121.689 121.223 -0.067 0.000 2.083 22 L HA -0.142 4.198 4.340 -0.000 0.000 0.209 22 L C 2.346 179.169 176.870 -0.079 0.000 1.083 22 L CA 1.110 55.901 54.840 -0.081 0.000 0.752 22 L CB -0.153 41.846 42.059 -0.099 0.000 0.899 22 L HN -0.027 nan 8.230 nan 0.000 0.433 23 K N -0.136 120.223 120.400 -0.069 0.000 2.062 23 K HA -0.082 4.237 4.320 -0.000 0.000 0.205 23 K C 2.259 178.825 176.600 -0.056 0.000 1.051 23 K CA 1.175 57.423 56.287 -0.064 0.000 0.941 23 K CB -0.212 32.256 32.500 -0.053 0.000 0.719 23 K HN 0.237 nan 8.250 nan 0.000 0.440 24 A N 1.625 124.417 122.820 -0.047 0.000 1.908 24 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 24 A C 2.128 179.689 177.584 -0.040 0.000 1.181 24 A CA 1.380 53.394 52.037 -0.039 0.000 0.627 24 A CB -0.579 18.402 19.000 -0.033 0.000 0.818 24 A HN 0.292 nan 8.150 nan 0.000 0.445 25 L N -1.416 119.779 121.223 -0.046 0.000 2.083 25 L HA 0.143 4.483 4.340 -0.000 0.000 0.209 25 L C 1.566 178.405 176.870 -0.052 0.000 1.083 25 L CA 2.557 57.370 54.840 -0.044 0.000 0.752 25 L CB -0.129 41.899 42.059 -0.052 0.000 0.899 25 L HN 0.686 nan 8.230 nan 0.000 0.433 26 G N -1.474 107.281 108.800 -0.074 0.000 2.456 26 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.208 26 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.208 26 G C -0.435 174.374 174.900 -0.151 0.000 1.004 26 G CA -0.044 44.999 45.100 -0.096 0.000 0.791 26 G HN 0.257 nan 8.290 nan 0.000 0.537 27 L N 1.644 122.782 121.223 -0.141 0.000 2.331 27 L HA 0.784 5.124 4.340 -0.000 0.000 0.278 27 L C 0.365 177.150 176.870 -0.142 0.000 1.106 27 L CA 0.753 55.492 54.840 -0.169 0.000 0.824 27 L CB 0.529 42.502 42.059 -0.144 0.000 1.142 27 L HN 0.543 nan 8.230 nan 0.000 0.443 28 K N 3.178 123.484 120.400 -0.157 0.000 2.433 28 K HA 0.875 5.195 4.320 -0.000 0.000 0.252 28 K C -0.192 176.358 176.600 -0.083 0.000 1.015 28 K CA -0.284 55.937 56.287 -0.110 0.000 0.860 28 K CB 0.263 32.696 32.500 -0.110 0.000 1.359 28 K HN 0.823 nan 8.250 nan 0.000 0.452 29 K N -0.408 119.961 120.400 -0.052 0.000 2.440 29 K HA 0.465 4.785 4.320 -0.000 0.000 0.270 29 K C 1.578 178.162 176.600 -0.026 0.000 0.980 29 K CA 0.928 57.198 56.287 -0.028 0.000 0.953 29 K CB -0.753 31.739 32.500 -0.014 0.000 0.925 29 K HN 2.489 nan 8.250 nan 0.000 0.497 30 G N -0.084 108.708 108.800 -0.014 0.000 2.196 30 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.268 30 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.268 30 G C 0.542 175.429 174.900 -0.022 0.000 0.975 30 G CA 0.832 45.918 45.100 -0.023 0.000 0.648 30 G HN 0.776 nan 8.290 nan 0.000 0.538 31 M N 0.504 120.090 119.600 -0.023 0.000 2.226 31 M HA 0.378 4.858 4.480 -0.000 0.000 0.324 31 M C 0.290 176.607 176.300 0.029 0.000 1.112 31 M CA 0.662 55.966 55.300 0.007 0.000 1.176 31 M CB 0.757 33.305 32.600 -0.087 0.000 1.430 31 M HN 0.037 nan 8.290 nan 0.000 0.462 32 T N 1.868 116.479 114.554 0.097 0.000 2.842 32 T HA 0.474 4.824 4.350 -0.000 0.000 0.308 32 T C -1.149 173.607 174.700 0.092 0.000 1.041 32 T CA -0.464 61.678 62.100 0.070 0.000 0.964 32 T CB 0.843 69.755 68.868 0.075 0.000 0.972 32 T HN 0.463 nan 8.240 nan 0.000 0.460 33 V N 5.634 125.571 119.914 0.037 0.000 2.540 33 V HA 0.675 4.794 4.120 -0.000 0.000 0.302 33 V C -1.043 175.017 176.094 -0.057 0.000 1.035 33 V CA -1.117 61.181 62.300 -0.003 0.000 0.873 33 V CB 1.738 33.532 31.823 -0.049 0.000 0.992 33 V HN 0.715 nan 8.190 nan 0.000 0.428 34 L N 8.305 129.476 121.223 -0.087 0.000 2.261 34 L HA 0.592 4.932 4.340 -0.000 0.000 0.289 34 L C -0.477 176.235 176.870 -0.264 0.000 1.059 34 L CA 0.324 55.086 54.840 -0.130 0.000 0.816 34 L CB 1.145 43.164 42.059 -0.067 0.000 1.191 34 L HN 0.492 nan 8.230 nan 0.000 0.431 35 V N 4.950 124.665 119.914 -0.332 0.000 2.481 35 V HA 0.399 4.518 4.120 -0.000 0.000 0.286 35 V C -0.583 175.188 176.094 -0.537 0.000 1.042 35 V CA -0.587 61.493 62.300 -0.366 0.000 0.928 35 V CB 1.176 32.812 31.823 -0.312 0.000 0.986 35 V HN 0.745 nan 8.190 nan 0.000 0.462 36 H N 1.881 120.892 119.070 -0.098 0.000 2.727 36 H HA 0.641 5.197 4.556 0.000 0.000 0.330 36 H C -0.000 175.278 175.328 -0.083 0.000 0.986 36 H CA -0.197 55.812 56.048 -0.066 0.000 1.251 36 H CB 1.635 31.370 29.762 -0.045 0.000 1.493 36 H HN 0.826 nan 8.280 nan 0.000 0.515 37 S N 1.979 117.676 115.700 -0.004 0.000 2.671 37 S HA 0.737 5.207 4.470 -0.000 0.000 0.299 37 S C -0.493 174.096 174.600 -0.018 0.000 1.116 37 S CA -0.959 57.218 58.200 -0.037 0.000 0.912 37 S CB 2.190 65.334 63.200 -0.093 0.000 1.130 37 S HN 0.437 nan 8.310 nan 0.000 0.501 38 S N 0.704 116.387 115.700 -0.030 0.000 2.776 38 S HA 0.363 4.832 4.470 -0.000 0.000 0.284 38 S C 0.235 174.815 174.600 -0.032 0.000 1.160 38 S CA -0.784 57.405 58.200 -0.019 0.000 1.051 38 S CB 0.876 64.070 63.200 -0.009 0.000 1.037 38 S HN 0.856 nan 8.310 nan 0.000 0.485 39 L N 5.900 127.103 121.223 -0.033 0.000 1.994 39 L HA 0.010 4.350 4.340 -0.000 0.000 0.208 39 L C 2.513 179.362 176.870 -0.035 0.000 1.071 39 L CA 3.013 57.825 54.840 -0.047 0.000 0.745 39 L CB -1.169 40.864 42.059 -0.044 0.000 0.892 39 L HN 0.874 nan 8.230 nan 0.000 0.431 40 S N -1.146 114.549 115.700 -0.009 0.000 2.419 40 S HA -0.178 4.292 4.470 -0.000 0.000 0.233 40 S C 2.067 176.674 174.600 0.011 0.000 1.016 40 S CA 1.122 59.329 58.200 0.012 0.000 0.974 40 S CB -1.284 61.933 63.200 0.027 0.000 0.786 40 S HN 0.703 nan 8.310 nan 0.000 0.492 41 S N 1.824 117.524 115.700 -0.000 0.000 2.469 41 S HA 0.064 4.534 4.470 -0.000 0.000 0.238 41 S C 1.650 176.247 174.600 -0.004 0.000 0.998 41 S CA 0.861 59.061 58.200 0.000 0.000 0.957 41 S CB -0.912 62.284 63.200 -0.007 0.000 0.764 41 S HN 0.655 nan 8.310 nan 0.000 0.514 42 I N 1.461 122.021 120.570 -0.017 0.000 3.059 42 I HA 0.253 4.423 4.170 -0.000 0.000 0.270 42 I C 1.515 177.631 176.117 -0.001 0.000 1.238 42 I CA 0.516 61.802 61.300 -0.024 0.000 1.478 42 I CB -0.908 37.058 38.000 -0.058 0.000 1.097 42 I HN 0.606 nan 8.210 nan 0.000 0.455 43 G N 0.438 109.250 108.800 0.020 0.000 2.712 43 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.683 43 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.683 43 G C -0.909 174.039 174.900 0.079 0.000 1.320 43 G CA -0.679 44.463 45.100 0.070 0.000 0.847 43 G HN 0.240 nan 8.290 nan 0.000 0.553 44 W N 1.156 122.447 121.300 -0.015 0.000 2.417 44 W HA 0.424 5.083 4.660 -0.000 0.000 0.332 44 W C 0.881 177.379 176.519 -0.035 0.000 1.413 44 W CA 0.635 57.963 57.345 -0.027 0.000 1.299 44 W CB 0.275 29.713 29.460 -0.037 0.000 1.304 44 W HN 1.179 nan 8.180 nan 0.000 0.565 45 V N 6.824 126.187 119.914 -0.918 0.000 2.555 45 V HA 0.428 4.548 4.120 -0.000 0.000 0.302 45 V C -0.415 174.893 176.094 -1.312 0.000 1.038 45 V CA -1.199 60.601 62.300 -0.832 0.000 0.887 45 V CB 1.656 33.224 31.823 -0.424 0.000 0.991 45 V HN 0.575 nan 8.190 nan 0.000 0.434 46 N N 4.247 122.319 118.700 -1.046 0.000 2.416 46 N HA 0.509 5.249 4.740 -0.000 0.000 0.265 46 N C 0.966 176.241 175.510 -0.392 0.000 1.195 46 N CA 1.500 54.081 53.050 -0.782 0.000 0.943 46 N CB 0.747 39.019 38.487 -0.358 0.000 1.115 46 N HN 1.607 nan 8.380 nan 0.000 0.481 47 G N 1.945 110.571 108.800 -0.290 0.000 2.159 47 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.227 47 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.227 47 G C 0.864 175.669 174.900 -0.159 0.000 0.986 47 G CA 0.245 45.254 45.100 -0.151 0.000 0.651 47 G HN 1.181 nan 8.290 nan 0.000 0.523 48 G N 0.557 109.207 108.800 -0.251 0.000 2.660 48 G HA2 0.024 3.984 3.960 -0.000 0.000 0.338 48 G HA3 0.024 3.984 3.960 -0.000 0.000 0.338 48 G C 1.837 176.652 174.900 -0.143 0.000 1.336 48 G CA 2.697 47.678 45.100 -0.198 0.000 0.990 48 G HN 1.952 nan 8.290 nan 0.000 0.537 49 A N -0.859 121.908 122.820 -0.088 0.000 1.927 49 A HA 0.021 4.340 4.320 -0.000 0.000 0.220 49 A C 3.038 180.575 177.584 -0.078 0.000 1.185 49 A CA 4.315 56.309 52.037 -0.072 0.000 0.639 49 A CB -1.069 17.916 19.000 -0.024 0.000 0.820 49 A HN 2.216 nan 8.150 nan 0.000 0.451 50 V N -2.161 117.726 119.914 -0.044 0.000 2.343 50 V HA -0.066 4.054 4.120 -0.000 0.000 0.247 50 V C 2.500 178.541 176.094 -0.089 0.000 1.051 50 V CA 2.022 64.305 62.300 -0.028 0.000 1.036 50 V CB -1.470 30.383 31.823 0.051 0.000 0.654 50 V HN 0.630 nan 8.190 nan 0.000 0.451 51 A N 0.573 123.331 122.820 -0.104 0.000 1.873 51 A HA -0.162 4.158 4.320 -0.000 0.000 0.218 51 A C 2.433 179.926 177.584 -0.151 0.000 1.193 51 A CA 2.900 54.861 52.037 -0.126 0.000 0.629 51 A CB -1.213 17.691 19.000 -0.160 0.000 0.826 51 A HN 0.585 nan 8.150 nan 0.000 0.447 52 V N 0.253 120.067 119.914 -0.166 0.000 2.343 52 V HA -0.278 3.842 4.120 -0.000 0.000 0.247 52 V C 2.442 178.392 176.094 -0.239 0.000 1.051 52 V CA 2.013 64.202 62.300 -0.186 0.000 1.036 52 V CB -0.756 30.962 31.823 -0.175 0.000 0.654 52 V HN 0.571 nan 8.190 nan 0.000 0.451 53 I N -0.180 120.229 120.570 -0.269 0.000 2.163 53 I HA -0.329 3.841 4.170 -0.000 0.000 0.243 53 I C 2.725 178.585 176.117 -0.429 0.000 1.085 53 I CA 1.741 62.803 61.300 -0.397 0.000 1.347 53 I CB -0.476 37.251 38.000 -0.455 0.000 1.044 53 I HN 0.400 nan 8.210 nan 0.000 0.408 54 Q N 0.644 120.251 119.800 -0.321 0.000 2.124 54 Q HA -0.176 4.164 4.340 -0.000 0.000 0.202 54 Q C 2.489 178.356 176.000 -0.221 0.000 0.977 54 Q CA 1.634 57.286 55.803 -0.251 0.000 0.850 54 Q CB -0.306 28.359 28.738 -0.123 0.000 0.901 54 Q HN 0.581 nan 8.270 nan 0.000 0.429 55 A N 1.286 123.989 122.820 -0.195 0.000 1.865 55 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 55 A C 2.133 179.603 177.584 -0.189 0.000 1.191 55 A CA 1.314 53.254 52.037 -0.163 0.000 0.623 55 A CB -0.862 18.050 19.000 -0.146 0.000 0.826 55 A HN 0.287 nan 8.150 nan 0.000 0.444 56 L N -0.606 120.471 121.223 -0.243 0.000 2.043 56 L HA -0.219 4.121 4.340 -0.000 0.000 0.212 56 L C 2.496 179.201 176.870 -0.275 0.000 1.075 56 L CA 1.511 56.195 54.840 -0.260 0.000 0.752 56 L CB -0.505 41.355 42.059 -0.331 0.000 0.891 56 L HN 0.391 nan 8.230 nan 0.000 0.432 57 I N -0.383 119.958 120.570 -0.383 0.000 2.394 57 I HA -0.259 3.911 4.170 -0.000 0.000 0.251 57 I C 1.907 177.899 176.117 -0.207 0.000 1.136 57 I CA 0.982 62.002 61.300 -0.467 0.000 1.425 57 I CB -0.358 37.182 38.000 -0.766 0.000 1.079 57 I HN 0.305 nan 8.210 nan 0.000 0.425 58 D N 0.300 120.608 120.400 -0.153 0.000 2.183 58 D HA -0.099 4.541 4.640 -0.000 0.000 0.203 58 D C 2.349 178.617 176.300 -0.054 0.000 0.969 58 D CA 0.972 54.929 54.000 -0.071 0.000 0.842 58 D CB -0.146 40.614 40.800 -0.066 0.000 0.957 58 D HN 0.151 nan 8.370 nan 0.000 0.484 59 V N 0.701 120.565 119.914 -0.082 0.000 2.255 59 V HA -0.169 3.951 4.120 -0.000 0.000 0.243 59 V C 2.657 178.723 176.094 -0.046 0.000 1.038 59 V CA 0.973 63.231 62.300 -0.069 0.000 1.008 59 V CB -0.409 31.358 31.823 -0.093 0.000 0.645 59 V HN 0.035 nan 8.190 nan 0.000 0.449 60 V N -1.113 118.774 119.914 -0.045 0.000 2.407 60 V HA -0.130 3.990 4.120 -0.000 0.000 0.248 60 V C 1.035 177.173 176.094 0.072 0.000 1.055 60 V CA 1.627 63.930 62.300 0.005 0.000 1.049 60 V CB -0.735 31.100 31.823 0.021 0.000 0.662 60 V HN 0.806 nan 8.190 nan 0.000 0.455 61 T N -1.186 113.437 114.554 0.116 0.000 0.541 61 T HA -0.209 4.141 4.350 -0.000 0.000 0.774 61 T C 0.743 175.609 174.700 0.278 0.000 0.992 61 T CA 0.596 62.797 62.100 0.167 0.000 4.077 61 T CB -0.394 68.521 68.868 0.078 0.000 2.303 61 T HN 0.612 nan 8.240 nan 0.000 0.398 62 E N 0.568 120.894 120.200 0.210 0.000 2.333 62 E HA -0.149 4.201 4.350 -0.000 0.000 0.198 62 E C 1.879 178.457 176.600 -0.036 0.000 1.007 62 E CA 1.033 57.453 56.400 0.033 0.000 0.845 62 E CB 0.022 29.699 29.700 -0.039 0.000 0.766 62 E HN 0.488 nan 8.360 nan 0.000 0.507 63 E N 0.392 120.595 120.200 0.006 0.000 2.150 63 E HA -0.051 4.298 4.350 -0.000 0.000 0.193 63 E C 1.213 177.767 176.600 -0.077 0.000 0.985 63 E CA 0.595 56.972 56.400 -0.038 0.000 0.814 63 E CB -0.240 29.451 29.700 -0.015 0.000 0.752 63 E HN 0.151 nan 8.360 nan 0.000 0.466 64 G N 0.170 108.967 108.800 -0.005 0.000 2.535 64 G HA2 0.409 4.369 3.960 -0.000 0.000 0.303 64 G HA3 0.409 4.369 3.960 -0.000 0.000 0.303 64 G C -0.547 174.373 174.900 0.034 0.000 1.237 64 G CA -0.232 44.860 45.100 -0.013 0.000 0.986 64 G HN -0.051 nan 8.290 nan 0.000 0.494 65 T N 0.203 114.779 114.554 0.036 0.000 2.900 65 T HA 0.532 4.882 4.350 -0.000 0.000 0.295 65 T C -0.313 174.477 174.700 0.151 0.000 1.044 65 T CA -0.234 61.938 62.100 0.119 0.000 0.995 65 T CB 1.420 70.305 68.868 0.028 0.000 1.072 65 T HN 0.661 nan 8.240 nan 0.000 0.473 66 I N -0.222 120.494 120.570 0.244 0.000 2.498 66 I HA 0.906 5.075 4.170 -0.000 0.000 0.290 66 I C -1.182 175.048 176.117 0.189 0.000 1.032 66 I CA -1.144 60.227 61.300 0.119 0.000 1.073 66 I CB 1.659 39.652 38.000 -0.011 0.000 1.251 66 I HN 0.262 nan 8.210 nan 0.000 0.426 67 V N 6.372 126.341 119.914 0.090 0.000 2.914 67 V HA 0.656 4.776 4.120 -0.000 0.000 0.314 67 V C -0.022 176.125 176.094 0.088 0.000 1.084 67 V CA -0.563 61.837 62.300 0.165 0.000 0.963 67 V CB 2.204 34.096 31.823 0.115 0.000 1.025 67 V HN 0.811 nan 8.190 nan 0.000 0.432 68 M N 4.165 123.896 119.600 0.218 0.000 2.465 68 M HA 0.437 4.917 4.480 -0.000 0.000 0.284 68 M C -3.073 173.347 176.300 0.200 0.000 1.212 68 M CA -1.444 53.911 55.300 0.092 0.000 0.910 68 M CB 3.387 35.997 32.600 0.017 0.000 1.725 68 M HN 0.345 nan 8.290 nan 0.000 0.477 69 P HA 0.148 nan 4.420 nan 0.000 0.275 69 P C -0.507 176.715 177.300 -0.130 0.000 1.227 69 P CA -0.217 62.706 63.100 -0.296 0.000 0.781 69 P CB 0.742 32.307 31.700 -0.225 0.000 0.906 70 S N 0.721 116.317 115.700 -0.174 0.000 2.526 70 S HA 0.163 4.633 4.470 -0.000 0.000 0.220 70 S C 0.157 174.732 174.600 -0.041 0.000 1.159 70 S CA -0.684 57.502 58.200 -0.024 0.000 1.196 70 S CB -0.362 62.878 63.200 0.067 0.000 1.225 70 S HN 0.346 nan 8.310 nan 0.000 0.432 71 Q N 1.827 121.581 119.800 -0.076 0.000 2.386 71 Q HA 0.270 4.610 4.340 -0.000 0.000 0.282 71 Q C 0.088 176.074 176.000 -0.022 0.000 1.050 71 Q CA 0.483 56.255 55.803 -0.052 0.000 0.918 71 Q CB 0.483 29.227 28.738 0.010 0.000 1.266 71 Q HN 0.750 nan 8.270 nan 0.000 0.423 72 S N -0.481 115.184 115.700 -0.058 0.000 2.407 72 S HA 0.178 4.648 4.470 -0.000 0.000 0.166 72 S C 0.323 174.890 174.600 -0.055 0.000 1.445 72 S CA -0.630 57.557 58.200 -0.021 0.000 1.260 72 S CB 0.253 63.475 63.200 0.036 0.000 1.401 72 S HN 0.396 nan 8.310 nan 0.000 0.379 73 V N 1.301 121.187 119.914 -0.046 0.000 2.828 73 V HA -0.145 3.974 4.120 -0.000 0.000 0.260 73 V C 2.204 178.306 176.094 0.012 0.000 1.101 73 V CA 1.938 64.218 62.300 -0.033 0.000 1.123 73 V CB -0.915 30.921 31.823 0.021 0.000 0.704 73 V HN 0.587 nan 8.190 nan 0.000 0.493 74 E N -0.034 120.163 120.200 -0.005 0.000 2.268 74 E HA -0.090 4.260 4.350 -0.000 0.000 0.195 74 E C 0.803 177.496 176.600 0.155 0.000 0.995 74 E CA 0.405 56.796 56.400 -0.015 0.000 0.836 74 E CB -0.233 29.428 29.700 -0.065 0.000 0.763 74 E HN 0.401 nan 8.360 nan 0.000 0.491 75 L N 1.312 122.606 121.223 0.119 0.000 2.533 75 L HA 0.168 4.508 4.340 -0.000 0.000 0.239 75 L C -0.164 176.778 176.870 0.120 0.000 1.376 75 L CA -0.034 54.887 54.840 0.135 0.000 1.240 75 L CB -0.964 41.117 42.059 0.037 0.000 1.487 75 L HN -0.048 nan 8.230 nan 0.000 0.419 76 S N -2.635 113.268 115.700 0.339 0.000 2.720 76 S HA 0.459 4.929 4.470 -0.000 0.000 0.287 76 S C -0.810 174.082 174.600 0.487 0.000 1.168 76 S CA -1.117 57.283 58.200 0.334 0.000 0.832 76 S CB 1.624 64.994 63.200 0.282 0.000 1.166 76 S HN 0.177 nan 8.310 nan 0.000 0.493 77 D N 2.261 122.850 120.400 0.316 0.000 2.383 77 D HA 0.207 4.847 4.640 -0.000 0.000 0.252 77 D C -1.268 174.614 176.300 -0.696 0.000 1.166 77 D CA -1.575 52.400 54.000 -0.041 0.000 0.879 77 D CB 1.291 42.072 40.800 -0.032 0.000 1.164 77 D HN 0.244 nan 8.370 nan 0.000 0.462 78 P HA -0.132 nan 4.420 nan 0.000 0.230 78 P C 1.004 177.171 177.300 -1.888 0.000 1.158 78 P CA 0.683 62.385 63.100 -2.331 0.000 0.769 78 P CB 0.018 30.468 31.700 -2.082 0.000 0.807 79 K N 0.783 120.160 120.400 -1.705 0.000 2.360 79 K HA -0.103 4.217 4.320 -0.000 0.000 0.201 79 K C 0.865 176.960 176.600 -0.842 0.000 1.046 79 K CA 1.217 56.391 56.287 -1.855 0.000 0.945 79 K CB -0.359 31.579 32.500 -0.936 0.000 0.750 79 K HN 0.169 nan 8.250 nan 0.000 0.464 80 E N -0.124 119.748 120.200 -0.546 0.000 2.887 80 E HA 0.109 4.459 4.350 -0.000 0.000 0.206 80 E C -1.019 175.632 176.600 0.085 0.000 0.983 80 E CA -0.688 55.618 56.400 -0.156 0.000 1.141 80 E CB 0.299 29.948 29.700 -0.085 0.000 1.061 80 E HN 0.182 nan 8.360 nan 0.000 0.468 81 W N 0.301 121.534 121.300 -0.112 0.000 2.251 81 W HA 0.455 5.114 4.660 -0.000 0.000 0.329 81 W C 1.196 177.726 176.519 0.019 0.000 1.234 81 W CA -0.509 56.820 57.345 -0.026 0.000 1.228 81 W CB 1.164 30.619 29.460 -0.008 0.000 1.135 81 W HN 0.118 nan 8.180 nan 0.000 0.576 82 G N 1.276 110.220 108.800 0.240 0.000 3.873 82 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.232 82 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.232 82 G C -0.045 174.916 174.900 0.102 0.000 1.097 82 G CA -0.220 44.974 45.100 0.155 0.000 0.889 82 G HN 0.365 nan 8.290 nan 0.000 0.532 83 N N 2.010 120.754 118.700 0.073 0.000 2.733 83 N HA 0.287 5.026 4.740 -0.000 0.000 0.271 83 N C -2.541 172.963 175.510 -0.011 0.000 1.720 83 N CA -0.414 52.653 53.050 0.029 0.000 0.803 83 N CB 2.288 40.784 38.487 0.016 0.000 1.208 83 N HN 0.308 nan 8.380 nan 0.000 0.498 84 P HA 0.638 nan 4.420 nan 0.000 0.285 84 P C -2.978 174.411 177.300 0.148 0.000 1.285 84 P CA -1.316 61.826 63.100 0.070 0.000 0.854 84 P CB 1.238 32.976 31.700 0.063 0.000 1.180 85 P HA 0.304 nan 4.420 nan 0.000 0.276 85 P C -0.677 176.765 177.300 0.236 0.000 1.252 85 P CA -0.332 62.913 63.100 0.241 0.000 0.802 85 P CB 0.673 32.475 31.700 0.170 0.000 1.035 86 V N 1.900 122.013 119.914 0.332 0.000 2.960 86 V HA 0.414 4.534 4.120 -0.000 0.000 0.315 86 V C -2.324 173.762 176.094 -0.013 0.000 1.087 86 V CA -2.266 60.155 62.300 0.202 0.000 0.982 86 V CB 1.930 34.097 31.823 0.573 0.000 1.039 86 V HN 0.501 nan 8.190 nan 0.000 0.437 87 P HA 0.066 nan 4.420 nan 0.000 0.263 87 P C 0.670 177.602 177.300 -0.614 0.000 1.195 87 P CA 0.368 63.065 63.100 -0.671 0.000 0.762 87 P CB 0.413 31.393 31.700 -1.199 0.000 0.799 88 E N 2.494 122.206 120.200 -0.815 0.000 2.219 88 E HA -0.281 4.068 4.350 -0.000 0.000 0.198 88 E C 0.690 176.753 176.600 -0.894 0.000 0.998 88 E CA 1.331 56.780 56.400 -1.586 0.000 0.818 88 E CB 0.095 29.018 29.700 -1.295 0.000 0.741 88 E HN 0.442 nan 8.360 nan 0.000 0.477 89 E N -0.891 119.036 120.200 -0.455 0.000 2.409 89 E HA -0.160 4.190 4.350 -0.000 0.000 0.198 89 E C 0.845 177.545 176.600 0.167 0.000 1.024 89 E CA 0.822 57.142 56.400 -0.133 0.000 0.861 89 E CB -0.131 29.543 29.700 -0.043 0.000 0.788 89 E HN 0.487 nan 8.360 nan 0.000 0.521 90 W N -1.229 120.004 121.300 -0.112 0.000 2.872 90 W HA 0.142 4.802 4.660 0.000 0.000 0.266 90 W C 0.910 177.517 176.519 0.146 0.000 1.276 90 W CA -0.940 56.433 57.345 0.046 0.000 1.471 90 W CB -0.930 28.607 29.460 0.128 0.000 1.071 90 W HN 0.131 nan 8.180 nan 0.000 0.619 91 W N 1.470 122.815 121.300 0.074 0.000 2.290 91 W HA -0.238 4.421 4.660 -0.000 0.000 0.311 91 W C 1.811 178.233 176.519 -0.161 0.000 1.238 91 W CA 1.283 58.561 57.345 -0.111 0.000 1.255 91 W CB -1.589 27.773 29.460 -0.163 0.000 1.145 91 W HN -0.052 nan 8.180 nan 0.000 0.506 92 D N -0.554 119.920 120.400 0.123 0.000 2.117 92 D HA -0.140 4.500 4.640 -0.000 0.000 0.198 92 D C 2.124 178.406 176.300 -0.030 0.000 0.982 92 D CA 1.452 55.448 54.000 -0.006 0.000 0.828 92 D CB -0.480 40.319 40.800 -0.001 0.000 0.967 92 D HN 0.090 nan 8.370 nan 0.000 0.464 93 I N 1.252 121.830 120.570 0.013 0.000 2.394 93 I HA -0.160 4.010 4.170 -0.000 0.000 0.251 93 I C 2.108 178.222 176.117 -0.005 0.000 1.136 93 I CA 0.774 62.069 61.300 -0.008 0.000 1.425 93 I CB -0.151 37.834 38.000 -0.026 0.000 1.079 93 I HN -0.060 nan 8.210 nan 0.000 0.425 94 I N 0.083 120.664 120.570 0.018 0.000 2.202 94 I HA -0.269 3.901 4.170 -0.000 0.000 0.242 94 I C 2.559 178.650 176.117 -0.043 0.000 1.091 94 I CA 1.171 62.487 61.300 0.027 0.000 1.368 94 I CB -0.479 37.552 38.000 0.051 0.000 1.058 94 I HN 0.138 nan 8.210 nan 0.000 0.410 95 R N 0.808 121.160 120.500 -0.246 0.000 2.081 95 R HA -0.228 4.112 4.340 -0.000 0.000 0.235 95 R C 2.172 178.369 176.300 -0.171 0.000 1.131 95 R CA 1.838 57.604 56.100 -0.558 0.000 0.960 95 R CB -0.440 29.278 30.300 -0.969 0.000 0.856 95 R HN 0.517 nan 8.270 nan 0.000 0.436 96 E N 0.817 120.959 120.200 -0.097 0.000 2.285 96 E HA -0.093 4.257 4.350 -0.000 0.000 0.194 96 E C 1.210 177.844 176.600 0.056 0.000 0.997 96 E CA 1.351 57.753 56.400 0.003 0.000 0.845 96 E CB 0.200 29.889 29.700 -0.019 0.000 0.782 96 E HN 0.281 nan 8.360 nan 0.000 0.491 97 S N -0.358 115.377 115.700 0.058 0.000 2.559 97 S HA 0.181 4.651 4.470 -0.000 0.000 0.226 97 S C 0.683 175.347 174.600 0.105 0.000 1.000 97 S CA -0.652 57.587 58.200 0.066 0.000 0.948 97 S CB -0.213 63.005 63.200 0.031 0.000 0.870 97 S HN 0.266 nan 8.310 nan 0.000 0.497 98 M N 3.410 123.106 119.600 0.161 0.000 2.303 98 M HA 0.270 4.750 4.480 -0.000 0.000 0.350 98 M C -2.629 173.788 176.300 0.194 0.000 1.518 98 M CA -1.622 53.807 55.300 0.215 0.000 1.070 98 M CB 0.310 33.114 32.600 0.340 0.000 1.910 98 M HN -0.046 nan 8.290 nan 0.000 0.458 99 P HA 0.056 nan 4.420 nan 0.000 0.266 99 P C -1.185 176.207 177.300 0.152 0.000 1.195 99 P CA -0.035 63.149 63.100 0.140 0.000 0.768 99 P CB 0.502 32.280 31.700 0.130 0.000 0.838 100 A N 3.202 126.097 122.820 0.126 0.000 2.332 100 A HA 0.226 4.546 4.320 -0.000 0.000 0.258 100 A C -0.459 177.173 177.584 0.080 0.000 1.087 100 A CA -0.222 51.868 52.037 0.089 0.000 0.802 100 A CB -0.307 18.723 19.000 0.050 0.000 1.042 100 A HN 0.565 nan 8.150 nan 0.000 0.489 101 Y N 1.965 122.223 120.300 -0.069 0.000 2.497 101 Y HA 0.309 4.859 4.550 0.000 0.000 0.334 101 Y C 0.170 175.953 175.900 -0.195 0.000 1.199 101 Y CA 0.179 58.207 58.100 -0.120 0.000 1.425 101 Y CB 0.495 38.857 38.460 -0.165 0.000 1.291 101 Y HN 0.658 nan 8.280 nan 0.000 0.562 102 N N 3.438 121.342 118.700 -1.327 0.000 2.664 102 N HA 0.016 4.756 4.740 -0.000 0.000 0.268 102 N C 0.166 174.851 175.510 -1.374 0.000 1.222 102 N CA 0.428 52.708 53.050 -1.282 0.000 0.805 102 N CB 1.201 38.923 38.487 -1.274 0.000 1.399 102 N HN 0.828 nan 8.380 nan 0.000 0.547 103 S N 2.822 117.771 115.700 -1.252 0.000 2.453 103 S HA -0.262 4.207 4.470 -0.000 0.000 0.250 103 S C 1.128 175.527 174.600 -0.335 0.000 1.044 103 S CA 1.609 59.501 58.200 -0.514 0.000 1.010 103 S CB -0.345 62.779 63.200 -0.128 0.000 0.793 103 S HN 0.652 nan 8.310 nan 0.000 0.493 104 N N 0.439 118.878 118.700 -0.435 0.000 2.416 104 N HA 0.104 4.844 4.740 -0.000 0.000 0.177 104 N C 1.147 176.577 175.510 -0.133 0.000 1.036 104 N CA 1.153 54.062 53.050 -0.236 0.000 0.901 104 N CB 0.003 38.395 38.487 -0.159 0.000 0.976 104 N HN 0.929 nan 8.380 nan 0.000 0.444 105 Y N -3.897 116.328 120.300 -0.125 0.000 2.563 105 Y HA 0.409 4.959 4.550 -0.000 0.000 0.273 105 Y C -0.203 175.663 175.900 -0.057 0.000 1.034 105 Y CA -0.734 57.321 58.100 -0.076 0.000 1.217 105 Y CB -0.648 37.772 38.460 -0.066 0.000 1.380 105 Y HN -0.325 nan 8.280 nan 0.000 0.568 106 T N 6.863 121.374 114.554 -0.071 0.000 2.793 106 T HA 0.147 4.497 4.350 -0.000 0.000 0.289 106 T C -2.321 172.450 174.700 0.118 0.000 0.956 106 T CA -0.560 61.593 62.100 0.088 0.000 1.177 106 T CB 0.526 69.442 68.868 0.079 0.000 0.897 106 T HN 0.188 nan 8.240 nan 0.000 0.533 107 P HA 0.119 nan 4.420 nan 0.000 0.272 107 P C 0.195 177.546 177.300 0.085 0.000 1.230 107 P CA -0.440 62.715 63.100 0.092 0.000 0.788 107 P CB 0.368 32.113 31.700 0.074 0.000 0.949 108 T N -1.598 112.998 114.554 0.069 0.000 2.874 108 T HA 0.260 4.610 4.350 -0.000 0.000 0.281 108 T C 0.477 175.200 174.700 0.038 0.000 0.994 108 T CA -0.529 61.604 62.100 0.055 0.000 1.015 108 T CB -0.240 68.660 68.868 0.055 0.000 1.028 108 T HN 0.302 nan 8.240 nan 0.000 0.523 109 T N 1.235 115.806 114.554 0.027 0.000 2.855 109 T HA 0.401 4.751 4.350 -0.000 0.000 0.314 109 T C 2.105 176.818 174.700 0.021 0.000 1.077 109 T CA -0.003 62.107 62.100 0.016 0.000 1.095 109 T CB 0.369 69.247 68.868 0.016 0.000 0.987 109 T HN 0.835 nan 8.240 nan 0.000 0.546 110 R N 1.387 121.895 120.500 0.013 0.000 2.083 110 R HA -0.040 4.300 4.340 -0.000 0.000 0.237 110 R C 2.565 178.880 176.300 0.025 0.000 1.137 110 R CA 2.102 58.212 56.100 0.017 0.000 0.951 110 R CB -1.865 28.440 30.300 0.009 0.000 0.851 110 R HN 0.833 nan 8.270 nan 0.000 0.434 111 G N -0.165 108.652 108.800 0.027 0.000 2.708 111 G HA2 -0.010 3.949 3.960 -0.000 0.000 0.210 111 G HA3 -0.010 3.949 3.960 -0.000 0.000 0.210 111 G C 1.354 176.279 174.900 0.043 0.000 1.141 111 G CA 0.591 45.712 45.100 0.035 0.000 0.788 111 G HN 0.404 nan 8.290 nan 0.000 0.531 112 M N 0.379 120.004 119.600 0.042 0.000 2.319 112 M HA 0.196 4.676 4.480 -0.000 0.000 0.265 112 M C 1.389 177.714 176.300 0.041 0.000 1.068 112 M CA 0.864 56.193 55.300 0.048 0.000 1.118 112 M CB -1.297 31.329 32.600 0.044 0.000 1.395 112 M HN 0.367 nan 8.290 nan 0.000 0.435 113 G N 0.118 108.939 108.800 0.035 0.000 2.629 113 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.686 113 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.686 113 G C -0.006 174.910 174.900 0.027 0.000 1.232 113 G CA -0.382 44.733 45.100 0.025 0.000 0.803 113 G HN 0.347 nan 8.290 nan 0.000 0.638 114 Q N -0.160 119.652 119.800 0.019 0.000 2.224 114 Q HA 0.023 4.362 4.340 -0.000 0.000 0.203 114 Q C 2.725 178.742 176.000 0.027 0.000 0.970 114 Q CA 1.481 57.298 55.803 0.024 0.000 0.865 114 Q CB 0.082 28.830 28.738 0.016 0.000 0.922 114 Q HN 0.705 nan 8.270 nan 0.000 0.445 115 I N -0.289 120.284 120.570 0.004 0.000 2.252 115 I HA -0.229 3.940 4.170 -0.000 0.000 0.245 115 I C 2.115 178.266 176.117 0.056 0.000 1.102 115 I CA 0.739 62.034 61.300 -0.009 0.000 1.385 115 I CB -0.084 37.867 38.000 -0.081 0.000 1.064 115 I HN 0.008 nan 8.210 nan 0.000 0.414 116 V N 0.606 120.555 119.914 0.058 0.000 2.427 116 V HA -0.237 3.883 4.120 -0.000 0.000 0.248 116 V C 2.291 178.477 176.094 0.154 0.000 1.051 116 V CA 1.743 64.121 62.300 0.130 0.000 1.048 116 V CB -0.569 31.303 31.823 0.082 0.000 0.666 116 V HN 0.412 nan 8.190 nan 0.000 0.456 117 E N -0.211 120.049 120.200 0.100 0.000 2.085 117 E HA -0.255 4.095 4.350 -0.000 0.000 0.194 117 E C 2.065 178.726 176.600 0.102 0.000 0.994 117 E CA 1.470 57.923 56.400 0.088 0.000 0.801 117 E CB -0.165 29.573 29.700 0.063 0.000 0.743 117 E HN 0.412 nan 8.360 nan 0.000 0.453 118 L N -0.168 121.126 121.223 0.117 0.000 2.162 118 L HA -0.008 4.332 4.340 -0.000 0.000 0.205 118 L C 1.933 178.921 176.870 0.198 0.000 1.086 118 L CA 1.165 56.087 54.840 0.135 0.000 0.778 118 L CB -0.309 41.822 42.059 0.121 0.000 0.928 118 L HN 0.049 nan 8.230 nan 0.000 0.446 119 F N 1.487 121.463 119.950 0.043 0.000 2.171 119 F HA -0.209 4.318 4.527 -0.000 0.000 0.300 119 F C 2.571 178.442 175.800 0.117 0.000 1.090 119 F CA 1.864 59.889 58.000 0.041 0.000 1.293 119 F CB -0.323 38.652 39.000 -0.042 0.000 1.013 119 F HN 0.247 nan 8.300 nan 0.000 0.486 120 R N -0.045 120.465 120.500 0.016 0.000 2.285 120 R HA -0.050 4.290 4.340 -0.000 0.000 0.213 120 R C 1.384 177.651 176.300 -0.054 0.000 1.068 120 R CA 1.428 57.494 56.100 -0.056 0.000 1.004 120 R CB -0.894 29.436 30.300 0.050 0.000 0.873 120 R HN 0.366 nan 8.270 nan 0.000 0.467 121 S N -1.695 114.000 115.700 -0.009 0.000 2.603 121 S HA 0.092 4.562 4.470 -0.000 0.000 0.232 121 S C -0.035 174.566 174.600 0.001 0.000 1.016 121 S CA -0.946 57.255 58.200 0.002 0.000 0.976 121 S CB -0.186 63.028 63.200 0.024 0.000 0.921 121 S HN 0.340 nan 8.310 nan 0.000 0.516 122 Y N 3.818 124.044 120.300 -0.125 0.000 2.550 122 Y HA 0.326 4.876 4.550 -0.000 0.000 0.343 122 Y C -2.452 173.428 175.900 -0.034 0.000 1.245 122 Y CA -1.326 56.724 58.100 -0.082 0.000 1.462 122 Y CB 0.087 38.471 38.460 -0.128 0.000 1.340 122 Y HN 0.098 nan 8.280 nan 0.000 0.604 123 P HA -0.110 nan 4.420 nan 0.000 0.260 123 P C -0.854 176.531 177.300 0.141 0.000 1.172 123 P CA 1.031 64.054 63.100 -0.129 0.000 0.760 123 P CB 0.052 31.613 31.700 -0.232 0.000 0.773 124 E N -0.363 119.875 120.200 0.063 0.000 2.228 124 E HA -0.210 4.140 4.350 -0.000 0.000 0.213 124 E C -1.230 175.421 176.600 0.085 0.000 1.282 124 E CA 0.050 56.476 56.400 0.044 0.000 0.707 124 E CB -2.239 27.453 29.700 -0.014 0.000 1.150 124 E HN 0.072 nan 8.360 nan 0.000 0.362 125 V N 0.367 120.326 119.914 0.074 0.000 2.448 125 V HA 0.661 4.781 4.120 -0.000 0.000 0.295 125 V C 0.623 176.712 176.094 -0.009 0.000 1.025 125 V CA 0.118 62.436 62.300 0.030 0.000 0.859 125 V CB 1.494 33.194 31.823 -0.205 0.000 0.988 125 V HN 0.545 nan 8.190 nan 0.000 0.431 126 K N 3.818 124.231 120.400 0.023 0.000 2.139 126 K HA 0.878 5.198 4.320 -0.000 0.000 0.243 126 K C -0.353 176.291 176.600 0.072 0.000 0.983 126 K CA -0.915 55.392 56.287 0.034 0.000 0.890 126 K CB 1.544 34.065 32.500 0.036 0.000 1.090 126 K HN 0.713 nan 8.250 nan 0.000 0.445 127 R N 1.238 121.787 120.500 0.083 0.000 2.502 127 R HA 0.346 4.686 4.340 -0.000 0.000 0.300 127 R C -0.001 176.401 176.300 0.170 0.000 0.984 127 R CA -0.158 56.025 56.100 0.137 0.000 0.882 127 R CB 1.522 31.888 30.300 0.110 0.000 1.180 127 R HN 1.027 nan 8.270 nan 0.000 0.444 128 S N 2.174 118.019 115.700 0.242 0.000 2.580 128 S HA -0.067 4.403 4.470 -0.000 0.000 0.261 128 S C 0.569 175.307 174.600 0.230 0.000 1.366 128 S CA -0.147 58.216 58.200 0.271 0.000 0.996 128 S CB 0.682 64.165 63.200 0.470 0.000 0.902 128 S HN 0.749 nan 8.310 nan 0.000 0.566 129 N N 0.183 118.991 118.700 0.180 0.000 2.378 129 N HA 0.078 4.818 4.740 -0.000 0.000 0.243 129 N C -0.490 174.983 175.510 -0.062 0.000 1.137 129 N CA -0.187 52.959 53.050 0.159 0.000 0.862 129 N CB -0.287 38.264 38.487 0.106 0.000 1.116 129 N HN 0.705 nan 8.380 nan 0.000 0.499 130 H N 0.627 119.436 119.070 -0.436 0.000 2.527 130 H HA 0.210 4.766 4.556 -0.000 0.000 0.321 130 H C -1.743 172.977 175.328 -1.013 0.000 1.087 130 H CA -1.733 53.882 56.048 -0.723 0.000 1.337 130 H CB 1.844 30.963 29.762 -1.071 0.000 1.440 130 H HN 0.154 nan 8.280 nan 0.000 0.490 131 P HA -0.102 nan 4.420 nan 0.000 0.222 131 P C 0.365 177.271 177.300 -0.657 0.000 1.147 131 P CA 1.064 63.470 63.100 -1.157 0.000 0.790 131 P CB 0.959 32.254 31.700 -0.675 0.000 0.780 132 N N -1.673 116.835 118.700 -0.320 0.000 2.503 132 N HA 0.032 4.772 4.740 -0.000 0.000 0.210 132 N C 0.379 175.582 175.510 -0.511 0.000 1.077 132 N CA 0.543 53.316 53.050 -0.461 0.000 0.855 132 N CB 0.018 38.075 38.487 -0.717 0.000 1.323 132 N HN 0.186 nan 8.380 nan 0.000 0.452 133 Y N 1.676 121.915 120.300 -0.101 0.000 2.774 133 Y HA 0.353 4.903 4.550 -0.000 0.000 0.305 133 Y C 0.949 176.746 175.900 -0.172 0.000 1.067 133 Y CA -1.345 56.616 58.100 -0.232 0.000 1.304 133 Y CB -0.469 37.836 38.460 -0.257 0.000 1.209 133 Y HN -0.101 nan 8.280 nan 0.000 0.543 134 S N -0.356 115.307 115.700 -0.062 0.000 2.612 134 S HA 0.508 4.978 4.470 -0.000 0.000 0.253 134 S C -0.591 174.023 174.600 0.024 0.000 1.346 134 S CA -0.131 58.125 58.200 0.094 0.000 0.976 134 S CB 0.731 63.959 63.200 0.047 0.000 0.949 134 S HN 0.197 nan 8.310 nan 0.000 0.584 135 F N -1.486 118.587 119.950 0.206 0.000 2.626 135 F HA 0.580 5.107 4.527 -0.000 0.000 0.311 135 F C -0.366 175.536 175.800 0.170 0.000 1.088 135 F CA -1.037 57.070 58.000 0.179 0.000 0.949 135 F CB 2.299 41.397 39.000 0.163 0.000 1.322 135 F HN 0.656 nan 8.300 nan 0.000 0.461 136 V N -0.096 120.041 119.914 0.372 0.000 2.769 136 V HA 1.028 5.148 4.120 -0.000 0.000 0.312 136 V C -0.959 175.347 176.094 0.353 0.000 1.061 136 V CA -0.915 61.553 62.300 0.279 0.000 0.931 136 V CB 1.244 33.187 31.823 0.200 0.000 1.010 136 V HN 1.107 nan 8.190 nan 0.000 0.433 137 A N 2.910 125.894 122.820 0.274 0.000 2.574 137 A HA 0.818 5.138 4.320 -0.000 0.000 0.297 137 A C -1.817 175.961 177.584 0.324 0.000 1.062 137 A CA -0.533 51.704 52.037 0.333 0.000 0.686 137 A CB 1.625 20.764 19.000 0.230 0.000 1.285 137 A HN 1.532 nan 8.150 nan 0.000 0.403 138 W N 1.730 123.160 121.300 0.216 0.000 2.736 138 W HA 0.598 5.258 4.660 -0.000 0.000 0.335 138 W C 0.367 176.954 176.519 0.112 0.000 1.059 138 W CA 1.006 58.447 57.345 0.161 0.000 1.226 138 W CB 1.922 31.554 29.460 0.287 0.000 1.416 138 W HN 2.009 nan 8.180 nan 0.000 0.505 139 G N 1.309 109.795 108.800 -0.524 0.000 2.483 139 G HA2 0.143 4.103 3.960 -0.000 0.000 0.521 139 G HA3 0.143 4.103 3.960 -0.000 0.000 0.521 139 G C 0.423 175.164 174.900 -0.265 0.000 1.278 139 G CA 0.251 45.067 45.100 -0.473 0.000 0.965 139 G HN 1.121 nan 8.290 nan 0.000 0.504 140 K N -1.141 119.134 120.400 -0.210 0.000 2.113 140 K HA -0.113 4.207 4.320 -0.000 0.000 0.208 140 K C 1.898 178.563 176.600 0.108 0.000 1.047 140 K CA 2.642 58.863 56.287 -0.110 0.000 0.928 140 K CB -0.808 31.583 32.500 -0.182 0.000 0.716 140 K HN 0.946 nan 8.250 nan 0.000 0.446 141 H N -0.610 118.442 119.070 -0.031 0.000 2.542 141 H HA 0.124 4.680 4.556 -0.000 0.000 0.283 141 H C 1.871 177.193 175.328 -0.010 0.000 1.059 141 H CA 0.062 56.098 56.048 -0.019 0.000 1.162 141 H CB 0.660 30.417 29.762 -0.007 0.000 1.539 141 H HN 0.640 nan 8.280 nan 0.000 0.543 142 K N 1.147 121.606 120.400 0.098 0.000 2.044 142 K HA -0.195 4.125 4.320 -0.000 0.000 0.210 142 K C 1.042 177.675 176.600 0.055 0.000 1.049 142 K CA 2.070 58.402 56.287 0.074 0.000 0.927 142 K CB -0.278 32.249 32.500 0.044 0.000 0.713 142 K HN 0.234 nan 8.250 nan 0.000 0.443 143 N N 0.935 119.653 118.700 0.031 0.000 2.244 143 N HA -0.129 4.611 4.740 -0.000 0.000 0.183 143 N C 2.119 177.637 175.510 0.013 0.000 1.016 143 N CA 1.944 55.006 53.050 0.019 0.000 0.866 143 N CB -0.210 38.279 38.487 0.003 0.000 0.980 143 N HN 0.469 nan 8.380 nan 0.000 0.430 144 K N 1.021 121.425 120.400 0.006 0.000 2.155 144 K HA 0.069 4.389 4.320 -0.000 0.000 0.203 144 K C 1.708 178.295 176.600 -0.021 0.000 1.052 144 K CA 0.800 57.071 56.287 -0.027 0.000 0.948 144 K CB -0.772 31.678 32.500 -0.084 0.000 0.728 144 K HN 0.204 nan 8.250 nan 0.000 0.448 145 I N 0.081 120.655 120.570 0.007 0.000 2.480 145 I HA -0.041 4.129 4.170 -0.000 0.000 0.251 145 I C 1.974 178.081 176.117 -0.016 0.000 1.124 145 I CA 0.864 62.156 61.300 -0.013 0.000 1.444 145 I CB 0.162 38.169 38.000 0.012 0.000 1.098 145 I HN 0.153 nan 8.210 nan 0.000 0.428 146 L N 0.064 121.309 121.223 0.037 0.000 2.585 146 L HA 0.094 4.434 4.340 -0.000 0.000 0.226 146 L C 2.519 179.440 176.870 0.084 0.000 1.113 146 L CA 0.466 55.357 54.840 0.085 0.000 0.876 146 L CB -1.608 40.529 42.059 0.131 0.000 1.072 146 L HN 0.299 nan 8.230 nan 0.000 0.468 147 N N 1.338 120.065 118.700 0.044 0.000 2.116 147 N HA -0.310 4.430 4.740 -0.000 0.000 0.178 147 N C 1.126 176.670 175.510 0.057 0.000 0.884 147 N CA 2.841 55.913 53.050 0.036 0.000 0.882 147 N CB -0.819 37.674 38.487 0.010 0.000 1.026 147 N HN 0.509 nan 8.380 nan 0.000 0.875 148 Q N -1.320 118.512 119.800 0.053 0.000 2.337 148 Q HA 0.613 4.953 4.340 -0.000 0.000 0.266 148 Q C -0.921 175.159 176.000 0.132 0.000 1.023 148 Q CA -0.162 55.687 55.803 0.078 0.000 0.829 148 Q CB 0.719 29.484 28.738 0.045 0.000 1.306 148 Q HN 0.971 nan 8.270 nan 0.000 0.449 149 H N 3.021 122.125 119.070 0.058 0.000 2.538 149 H HA 0.338 4.894 4.556 -0.000 0.000 0.239 149 H C -2.497 172.893 175.328 0.103 0.000 1.401 149 H CA -1.820 54.285 56.048 0.096 0.000 1.499 149 H CB 1.089 30.937 29.762 0.143 0.000 1.624 149 H HN 0.674 nan 8.280 nan 0.000 0.524 150 P HA -0.121 nan 4.420 nan 0.000 0.265 150 P C 1.022 178.429 177.300 0.178 0.000 1.187 150 P CA -0.121 63.076 63.100 0.161 0.000 0.766 150 P CB 1.645 33.429 31.700 0.140 0.000 0.820 151 L N 2.387 123.564 121.223 -0.077 0.000 2.046 151 L HA -0.076 4.264 4.340 -0.000 0.000 0.208 151 L C 1.196 178.003 176.870 -0.105 0.000 1.077 151 L CA 1.586 56.199 54.840 -0.377 0.000 0.747 151 L CB -0.949 40.744 42.059 -0.609 0.000 0.896 151 L HN 0.491 nan 8.230 nan 0.000 0.432 152 E N -0.127 120.111 120.200 0.063 0.000 2.415 152 E HA -0.046 4.304 4.350 -0.000 0.000 0.263 152 E C -0.504 176.293 176.600 0.327 0.000 0.995 152 E CA -0.029 56.458 56.400 0.144 0.000 0.915 152 E CB -0.072 29.664 29.700 0.060 0.000 0.951 152 E HN 0.231 nan 8.360 nan 0.000 0.449 153 F N 2.219 122.441 119.950 0.453 0.000 2.688 153 F HA -0.233 4.293 4.527 -0.000 0.000 0.276 153 F C 1.437 177.451 175.800 0.357 0.000 1.034 153 F CA -0.014 58.268 58.000 0.471 0.000 0.991 153 F CB -1.247 37.965 39.000 0.353 0.000 1.119 153 F HN 0.812 nan 8.300 nan 0.000 0.837 154 G N 0.780 109.952 108.800 0.621 0.000 2.450 154 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.220 154 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.220 154 G C 1.121 176.193 174.900 0.288 0.000 1.130 154 G CA 0.922 46.261 45.100 0.398 0.000 0.760 154 G HN 0.552 nan 8.290 nan 0.000 0.557 155 L N 0.947 122.277 121.223 0.179 0.000 2.872 155 L HA 0.332 4.671 4.340 -0.000 0.000 0.245 155 L C 1.635 178.291 176.870 -0.358 0.000 1.211 155 L CA -0.523 54.327 54.840 0.018 0.000 1.013 155 L CB 0.416 42.465 42.059 -0.017 0.000 1.326 155 L HN 0.209 nan 8.230 nan 0.000 0.525 156 G N -0.563 107.799 108.800 -0.729 0.000 2.508 156 G HA2 0.078 4.038 3.960 -0.000 0.000 0.278 156 G HA3 0.078 4.038 3.960 -0.000 0.000 0.278 156 G C 0.786 175.390 174.900 -0.493 0.000 1.389 156 G CA -0.269 44.136 45.100 -1.158 0.000 1.050 156 G HN 0.132 nan 8.290 nan 0.000 0.522 157 E N -0.477 119.494 120.200 -0.382 0.000 2.147 157 E HA -0.222 4.128 4.350 -0.000 0.000 0.199 157 E C 2.265 178.778 176.600 -0.144 0.000 1.005 157 E CA 1.479 57.756 56.400 -0.205 0.000 0.810 157 E CB -0.069 29.545 29.700 -0.143 0.000 0.736 157 E HN 0.594 nan 8.360 nan 0.000 0.460 158 Q N 0.668 120.393 119.800 -0.124 0.000 2.424 158 Q HA 0.007 4.347 4.340 -0.000 0.000 0.204 158 Q C 0.855 176.772 176.000 -0.138 0.000 0.933 158 Q CA 0.120 55.873 55.803 -0.084 0.000 0.929 158 Q CB 0.439 29.166 28.738 -0.018 0.000 1.037 158 Q HN 0.165 nan 8.270 nan 0.000 0.511 159 S N -0.041 115.523 115.700 -0.227 0.000 2.596 159 S HA 0.109 4.579 4.470 -0.000 0.000 0.260 159 S C -1.911 172.428 174.600 -0.434 0.000 1.336 159 S CA -1.150 56.761 58.200 -0.482 0.000 0.993 159 S CB 0.441 63.365 63.200 -0.460 0.000 0.923 159 S HN -0.121 nan 8.310 nan 0.000 0.567 160 P HA -0.116 nan 4.420 nan 0.000 0.217 160 P C 1.499 178.536 177.300 -0.439 0.000 1.151 160 P CA 0.619 63.441 63.100 -0.462 0.000 0.849 160 P CB -0.057 31.264 31.700 -0.630 0.000 0.787 161 L N -0.458 120.477 121.223 -0.481 0.000 2.042 161 L HA -0.092 4.248 4.340 -0.000 0.000 0.210 161 L C 2.451 179.229 176.870 -0.153 0.000 1.076 161 L CA 2.288 56.951 54.840 -0.296 0.000 0.749 161 L CB -1.845 40.102 42.059 -0.186 0.000 0.893 161 L HN 0.007 nan 8.230 nan 0.000 0.432 162 G N -1.739 106.962 108.800 -0.164 0.000 2.448 162 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.219 162 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.219 162 G C 1.732 176.617 174.900 -0.025 0.000 1.127 162 G CA 0.622 45.676 45.100 -0.077 0.000 0.766 162 G HN 0.248 nan 8.290 nan 0.000 0.552 163 K N -0.017 120.329 120.400 -0.089 0.000 2.116 163 K HA 0.236 4.556 4.320 -0.000 0.000 0.203 163 K C 2.342 178.912 176.600 -0.051 0.000 1.052 163 K CA 0.364 56.608 56.287 -0.071 0.000 0.952 163 K CB -0.327 32.114 32.500 -0.099 0.000 0.729 163 K HN 0.296 nan 8.250 nan 0.000 0.446 164 L N -0.632 120.552 121.223 -0.064 0.000 2.313 164 L HA -0.089 4.251 4.340 -0.000 0.000 0.214 164 L C 1.936 178.802 176.870 -0.007 0.000 1.119 164 L CA 0.669 55.482 54.840 -0.045 0.000 0.809 164 L CB -0.270 41.743 42.059 -0.077 0.000 0.933 164 L HN 0.164 nan 8.230 nan 0.000 0.449 165 Y N 1.602 121.849 120.300 -0.088 0.000 2.220 165 Y HA -0.169 4.381 4.550 -0.000 0.000 0.291 165 Y C 2.239 178.106 175.900 -0.054 0.000 1.129 165 Y CA 1.548 59.609 58.100 -0.065 0.000 1.161 165 Y CB -0.082 38.344 38.460 -0.056 0.000 0.997 165 Y HN 0.180 nan 8.280 nan 0.000 0.522 166 I N -1.131 119.365 120.570 -0.123 0.000 3.564 166 I HA 0.295 4.465 4.170 -0.000 0.000 0.294 166 I C 0.844 176.872 176.117 -0.149 0.000 1.289 166 I CA 0.304 61.499 61.300 -0.175 0.000 1.325 166 I CB -0.895 37.079 38.000 -0.044 0.000 1.039 166 I HN 0.093 nan 8.210 nan 0.000 0.474 167 R N 1.937 122.358 120.500 -0.131 0.000 2.854 167 R HA 0.519 4.859 4.340 -0.000 0.000 0.271 167 R C -0.445 175.792 176.300 -0.106 0.000 0.994 167 R CA -0.623 55.428 56.100 -0.082 0.000 0.945 167 R CB 0.289 30.575 30.300 -0.024 0.000 1.194 167 R HN 0.505 nan 8.270 nan 0.000 0.476 168 E N 1.648 121.805 120.200 -0.071 0.000 2.265 168 E HA 0.335 4.685 4.350 -0.000 0.000 0.272 168 E C -0.480 176.052 176.600 -0.114 0.000 1.067 168 E CA 0.383 56.712 56.400 -0.119 0.000 0.900 168 E CB 0.354 30.032 29.700 -0.037 0.000 1.017 168 E HN 0.751 nan 8.360 nan 0.000 0.431 169 S N 3.317 118.849 115.700 -0.280 0.000 2.607 169 S HA 0.567 5.037 4.470 -0.000 0.000 0.273 169 S C -1.282 173.050 174.600 -0.447 0.000 1.148 169 S CA -0.932 57.162 58.200 -0.177 0.000 0.833 169 S CB 0.741 63.909 63.200 -0.054 0.000 1.130 169 S HN 0.432 nan 8.310 nan 0.000 0.470 170 Y N -0.756 119.499 120.300 -0.075 0.000 2.602 170 Y HA 0.726 5.276 4.550 -0.000 0.000 0.342 170 Y C -0.362 175.382 175.900 -0.260 0.000 1.029 170 Y CA -1.242 56.774 58.100 -0.139 0.000 1.080 170 Y CB 1.542 39.928 38.460 -0.124 0.000 1.284 170 Y HN 0.607 nan 8.280 nan 0.000 0.485 171 V N 2.984 122.663 119.914 -0.391 0.000 2.459 171 V HA 0.418 4.538 4.120 -0.000 0.000 0.295 171 V C -1.099 174.644 176.094 -0.585 0.000 1.029 171 V CA -0.692 61.255 62.300 -0.587 0.000 0.874 171 V CB 1.652 32.840 31.823 -1.059 0.000 0.985 171 V HN 0.529 nan 8.190 nan 0.000 0.438 172 L N 6.880 127.921 121.223 -0.304 0.000 2.319 172 L HA 0.580 4.920 4.340 -0.000 0.000 0.281 172 L C -0.785 176.009 176.870 -0.126 0.000 1.005 172 L CA 0.040 54.752 54.840 -0.214 0.000 0.828 172 L CB 1.221 43.176 42.059 -0.174 0.000 1.227 172 L HN 0.543 nan 8.230 nan 0.000 0.415 173 L N 6.395 127.563 121.223 -0.092 0.000 2.270 173 L HA 0.315 4.654 4.340 -0.000 0.000 0.286 173 L C -0.351 176.481 176.870 -0.064 0.000 1.059 173 L CA -0.604 54.208 54.840 -0.046 0.000 0.839 173 L CB 1.113 43.117 42.059 -0.092 0.000 1.221 173 L HN 0.512 nan 8.230 nan 0.000 0.431 174 L N 4.392 125.578 121.223 -0.062 0.000 2.422 174 L HA 0.417 4.757 4.340 -0.000 0.000 0.256 174 L C 1.058 177.895 176.870 -0.055 0.000 1.202 174 L CA 0.329 55.127 54.840 -0.071 0.000 1.119 174 L CB -0.430 41.571 42.059 -0.097 0.000 1.383 174 L HN 0.797 nan 8.230 nan 0.000 0.411 175 G N 2.649 111.420 108.800 -0.049 0.000 2.162 175 G HA2 -0.191 3.768 3.960 -0.000 0.000 0.260 175 G HA3 -0.191 3.768 3.960 -0.000 0.000 0.260 175 G C 0.391 175.272 174.900 -0.032 0.000 0.976 175 G CA 0.279 45.357 45.100 -0.037 0.000 0.655 175 G HN 1.103 nan 8.290 nan 0.000 0.533 176 A N -0.757 122.040 122.820 -0.040 0.000 2.299 176 A HA 0.746 5.066 4.320 -0.000 0.000 0.332 176 A C -0.061 177.474 177.584 -0.082 0.000 1.131 176 A CA -0.103 51.916 52.037 -0.032 0.000 0.844 176 A CB 1.160 20.163 19.000 0.006 0.000 1.251 176 A HN 0.175 nan 8.150 nan 0.000 0.486 177 D N -0.926 119.434 120.400 -0.068 0.000 2.487 177 D HA 0.456 5.096 4.640 -0.000 0.000 0.262 177 D C 0.651 176.881 176.300 -0.117 0.000 1.130 177 D CA -0.439 53.498 54.000 -0.106 0.000 1.038 177 D CB 0.777 41.581 40.800 0.007 0.000 1.142 177 D HN 0.346 nan 8.370 nan 0.000 0.575 178 F N 0.301 120.296 119.950 0.075 0.000 2.269 178 F HA -0.147 4.380 4.527 0.000 0.000 0.301 178 F C 2.124 178.015 175.800 0.153 0.000 1.082 178 F CA 0.772 58.839 58.000 0.112 0.000 1.360 178 F CB -0.040 39.041 39.000 0.136 0.000 1.041 178 F HN 0.362 nan 8.300 nan 0.000 0.512 179 D N -0.371 120.196 120.400 0.278 0.000 2.389 179 D HA -0.159 4.481 4.640 -0.000 0.000 0.221 179 D C 1.277 177.683 176.300 0.176 0.000 0.974 179 D CA 1.340 55.478 54.000 0.230 0.000 0.923 179 D CB -0.607 40.267 40.800 0.123 0.000 0.892 179 D HN 0.394 nan 8.370 nan 0.000 0.518 180 S N -1.520 114.234 115.700 0.089 0.000 2.749 180 S HA 0.211 4.681 4.470 -0.000 0.000 0.246 180 S C 0.138 174.536 174.600 -0.337 0.000 1.023 180 S CA -0.746 57.438 58.200 -0.027 0.000 1.012 180 S CB 0.134 63.320 63.200 -0.024 0.000 0.942 180 S HN -0.004 nan 8.310 nan 0.000 0.531 181 S N 2.889 118.425 115.700 -0.273 0.000 2.701 181 S HA 0.193 4.663 4.470 -0.000 0.000 0.317 181 S C 1.130 175.510 174.600 -0.366 0.000 1.149 181 S CA -0.386 57.445 58.200 -0.614 0.000 1.052 181 S CB 0.444 63.276 63.200 -0.613 0.000 1.257 181 S HN 0.536 nan 8.310 nan 0.000 0.532 182 T N 1.485 115.975 114.554 -0.106 0.000 2.760 182 T HA -0.226 4.124 4.350 -0.000 0.000 0.269 182 T C 2.351 177.127 174.700 0.127 0.000 1.047 182 T CA 1.776 64.014 62.100 0.230 0.000 1.139 182 T CB -0.764 68.385 68.868 0.469 0.000 0.855 182 T HN 0.983 nan 8.240 nan 0.000 0.471 183 C N 1.129 120.408 119.300 -0.034 0.000 2.403 183 C HA -0.122 4.338 4.460 -0.000 0.000 0.277 183 C C 2.307 177.236 174.990 -0.102 0.000 1.248 183 C CA 0.230 59.204 59.018 -0.073 0.000 1.762 183 C CB -2.180 25.488 27.740 -0.119 0.000 2.014 183 C HN 0.551 nan 8.230 nan 0.000 0.486 184 F N 0.799 120.561 119.950 -0.312 0.000 2.287 184 F HA -0.167 4.360 4.527 0.000 0.000 0.301 184 F C 2.656 178.292 175.800 -0.274 0.000 1.069 184 F CA 1.853 59.526 58.000 -0.546 0.000 1.372 184 F CB -0.652 37.488 39.000 -1.433 0.000 1.056 184 F HN 0.411 nan 8.300 nan 0.000 0.523 185 H N -0.654 118.468 119.070 0.088 0.000 2.387 185 H HA -0.200 4.356 4.556 -0.000 0.000 0.299 185 H C 2.083 177.532 175.328 0.203 0.000 1.090 185 H CA 1.172 57.280 56.048 0.100 0.000 1.332 185 H CB -0.096 29.582 29.762 -0.139 0.000 1.386 185 H HN 0.142 nan 8.280 nan 0.000 0.516 186 L N 0.872 122.260 121.223 0.274 0.000 2.012 186 L HA -0.146 4.194 4.340 -0.000 0.000 0.210 186 L C 2.430 179.420 176.870 0.201 0.000 1.073 186 L CA 1.857 56.816 54.840 0.199 0.000 0.748 186 L CB -1.048 41.008 42.059 -0.006 0.000 0.891 186 L HN 0.242 nan 8.230 nan 0.000 0.431 187 A N -0.831 122.079 122.820 0.150 0.000 2.042 187 A HA -0.278 4.042 4.320 -0.000 0.000 0.222 187 A C 2.108 179.774 177.584 0.136 0.000 1.167 187 A CA 2.046 54.178 52.037 0.159 0.000 0.649 187 A CB -0.731 18.437 19.000 0.280 0.000 0.809 187 A HN 0.696 nan 8.150 nan 0.000 0.457 188 E N -1.919 118.337 120.200 0.093 0.000 2.347 188 E HA -0.142 4.207 4.350 -0.000 0.000 0.196 188 E C 1.060 177.624 176.600 -0.061 0.000 1.008 188 E CA 0.889 57.229 56.400 -0.099 0.000 0.852 188 E CB -0.176 29.502 29.700 -0.038 0.000 0.783 188 E HN 0.885 nan 8.360 nan 0.000 0.505 189 Y N 0.058 120.364 120.300 0.009 0.000 2.523 189 Y HA 0.119 4.669 4.550 0.000 0.000 0.279 189 Y C 1.187 177.037 175.900 -0.084 0.000 1.139 189 Y CA 0.361 58.431 58.100 -0.051 0.000 1.296 189 Y CB 0.469 38.888 38.460 -0.068 0.000 1.045 189 Y HN -0.179 nan 8.280 nan 0.000 0.538 190 R N 1.002 121.551 120.500 0.081 0.000 2.696 190 R HA 0.327 4.667 4.340 -0.000 0.000 0.355 190 R C -0.627 175.692 176.300 0.033 0.000 1.138 190 R CA -0.085 56.032 56.100 0.028 0.000 1.059 190 R CB -0.080 30.218 30.300 -0.003 0.000 1.380 190 R HN 0.239 nan 8.270 nan 0.000 0.578 191 I N -5.456 115.128 120.570 0.024 0.000 2.969 191 I HA 0.516 4.686 4.170 -0.000 0.000 0.307 191 I C -2.409 173.726 176.117 0.030 0.000 1.149 191 I CA -3.032 58.294 61.300 0.043 0.000 1.008 191 I CB 2.404 40.449 38.000 0.076 0.000 1.232 191 I HN -0.238 nan 8.210 nan 0.000 0.435 192 P HA -0.208 nan 4.420 nan 0.000 0.216 192 P C -0.084 177.239 177.300 0.037 0.000 1.157 192 P CA 1.417 64.539 63.100 0.036 0.000 0.880 192 P CB -0.124 31.606 31.700 0.050 0.000 0.791 193 Y N 1.669 121.950 120.300 -0.033 0.000 2.496 193 Y HA 0.121 4.670 4.550 -0.000 0.000 0.334 193 Y C 0.046 175.902 175.900 -0.074 0.000 1.080 193 Y CA 0.302 58.376 58.100 -0.044 0.000 1.355 193 Y CB -0.072 38.366 38.460 -0.036 0.000 1.193 193 Y HN 0.041 nan 8.280 nan 0.000 0.523 194 Q N 6.538 125.934 119.800 -0.672 0.000 2.284 194 Q HA 0.235 4.575 4.340 -0.000 0.000 0.269 194 Q C -1.482 174.164 176.000 -0.591 0.000 1.026 194 Q CA -0.950 54.552 55.803 -0.501 0.000 0.831 194 Q CB 2.375 30.965 28.738 -0.246 0.000 1.322 194 Q HN 0.702 nan 8.270 nan 0.000 0.419 195 K N 3.422 123.542 120.400 -0.468 0.000 2.562 195 K HA 0.399 4.719 4.320 -0.000 0.000 0.206 195 K C -0.568 175.915 176.600 -0.195 0.000 1.033 195 K CA -0.301 55.796 56.287 -0.318 0.000 1.029 195 K CB 0.480 32.833 32.500 -0.244 0.000 1.393 195 K HN 0.606 nan 8.250 nan 0.000 0.539 196 I N 4.944 125.433 120.570 -0.134 0.000 2.581 196 I HA 0.033 4.203 4.170 -0.000 0.000 0.285 196 I C 0.398 176.452 176.117 -0.103 0.000 1.129 196 I CA 0.315 61.574 61.300 -0.069 0.000 1.397 196 I CB 0.268 38.272 38.000 0.006 0.000 1.399 196 I HN 0.508 nan 8.210 nan 0.000 0.537 197 I N 6.942 127.426 120.570 -0.142 0.000 3.023 197 I HA 0.359 4.529 4.170 -0.000 0.000 0.312 197 I C -0.240 175.758 176.117 -0.198 0.000 1.056 197 I CA -0.831 60.375 61.300 -0.156 0.000 1.033 197 I CB 2.022 39.922 38.000 -0.167 0.000 1.233 197 I HN 0.517 nan 8.210 nan 0.000 0.462 198 N N 3.625 122.216 118.700 -0.181 0.000 2.392 198 N HA 0.490 5.230 4.740 -0.000 0.000 0.283 198 N C -1.346 174.017 175.510 -0.245 0.000 1.003 198 N CA -0.376 52.546 53.050 -0.213 0.000 0.892 198 N CB 1.641 40.051 38.487 -0.128 0.000 1.193 198 N HN 0.520 nan 8.380 nan 0.000 0.487 199 R N 0.298 120.552 120.500 -0.410 0.000 2.888 199 R HA 0.743 5.083 4.340 -0.000 0.000 0.266 199 R C -0.160 175.999 176.300 -0.235 0.000 1.020 199 R CA -1.041 54.836 56.100 -0.372 0.000 0.963 199 R CB 1.816 31.766 30.300 -0.582 0.000 1.197 199 R HN 0.498 nan 8.270 nan 0.000 0.481 200 G N -0.386 108.428 108.800 0.024 0.000 2.574 200 G HA2 0.770 4.730 3.960 -0.000 0.000 0.299 200 G HA3 0.770 4.730 3.960 -0.000 0.000 0.299 200 G C -1.664 172.998 174.900 -0.395 0.000 1.298 200 G CA -0.553 44.597 45.100 0.083 0.000 0.952 200 G HN 0.646 nan 8.290 nan 0.000 0.477 201 A N 1.452 123.497 122.820 -1.292 0.000 2.582 201 A HA 0.815 5.135 4.320 -0.000 0.000 0.297 201 A C -3.206 173.654 177.584 -1.206 0.000 1.059 201 A CA -1.094 50.245 52.037 -1.162 0.000 0.705 201 A CB 2.231 20.950 19.000 -0.469 0.000 1.279 201 A HN 0.537 nan 8.150 nan 0.000 0.404 202 P HA 0.521 nan 4.420 nan 0.000 0.287 202 P C -0.642 176.560 177.300 -0.163 0.000 1.307 202 P CA 0.234 63.175 63.100 -0.265 0.000 0.777 202 P CB 1.002 32.736 31.700 0.058 0.000 0.883 203 I N 3.624 124.105 120.570 -0.149 0.000 3.239 203 I HA 0.452 4.622 4.170 -0.000 0.000 0.314 203 I C -0.661 175.424 176.117 -0.053 0.000 1.126 203 I CA -2.034 59.206 61.300 -0.101 0.000 0.973 203 I CB 2.390 40.278 38.000 -0.188 0.000 1.252 203 I HN 0.129 nan 8.210 nan 0.000 0.463 204 I N 4.581 125.125 120.570 -0.044 0.000 2.328 204 I HA 0.357 4.527 4.170 -0.000 0.000 0.287 204 I C -1.067 175.028 176.117 -0.036 0.000 1.012 204 I CA -0.574 60.707 61.300 -0.032 0.000 1.195 204 I CB 1.445 39.423 38.000 -0.036 0.000 1.350 204 I HN 0.100 nan 8.210 nan 0.000 0.464 205 V N 5.630 125.528 119.914 -0.027 0.000 2.588 205 V HA 0.317 4.437 4.120 -0.000 0.000 0.304 205 V C 0.334 176.421 176.094 -0.012 0.000 1.042 205 V CA -0.442 61.843 62.300 -0.025 0.000 0.877 205 V CB 1.528 33.334 31.823 -0.028 0.000 0.996 205 V HN 0.814 nan 8.190 nan 0.000 0.425 206 E N 3.230 123.424 120.200 -0.011 0.000 3.170 206 E HA -0.238 4.112 4.350 -0.000 0.000 0.284 206 E C 1.156 177.754 176.600 -0.003 0.000 0.967 206 E CA 1.781 58.178 56.400 -0.005 0.000 0.919 206 E CB -1.339 28.361 29.700 -0.001 0.000 1.469 206 E HN 1.743 nan 8.360 nan 0.000 0.444 207 G N -3.253 105.544 108.800 -0.006 0.000 2.157 207 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.248 207 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.248 207 G C 0.284 175.186 174.900 0.003 0.000 0.979 207 G CA 0.997 46.096 45.100 -0.003 0.000 0.650 207 G HN 0.949 nan 8.290 nan 0.000 0.529 208 K N -0.178 120.225 120.400 0.004 0.000 2.340 208 K HA 0.909 5.229 4.320 -0.000 0.000 0.244 208 K C 0.145 176.754 176.600 0.016 0.000 0.973 208 K CA -0.078 56.217 56.287 0.013 0.000 0.828 208 K CB 1.067 33.576 32.500 0.015 0.000 1.226 208 K HN 0.796 nan 8.250 nan 0.000 0.437 209 R N 0.872 121.390 120.500 0.029 0.000 2.308 209 R HA 0.568 4.908 4.340 -0.000 0.000 0.305 209 R C -0.517 175.815 176.300 0.054 0.000 1.053 209 R CA -0.192 55.932 56.100 0.040 0.000 0.957 209 R CB 0.462 30.798 30.300 0.060 0.000 1.022 209 R HN 0.661 nan 8.270 nan 0.000 0.461 210 V N 1.692 121.635 119.914 0.049 0.000 2.971 210 V HA 0.492 4.612 4.120 -0.000 0.000 0.309 210 V C -1.016 175.135 176.094 0.095 0.000 1.130 210 V CA -1.225 61.120 62.300 0.074 0.000 0.964 210 V CB 1.827 33.670 31.823 0.034 0.000 1.029 210 V HN 0.874 nan 8.190 nan 0.000 0.427 211 W N 4.343 125.649 121.300 0.010 0.000 2.317 211 W HA 0.492 5.152 4.660 -0.000 0.000 0.327 211 W C -0.425 176.103 176.519 0.014 0.000 1.036 211 W CA -0.569 56.783 57.345 0.012 0.000 1.419 211 W CB 1.291 30.756 29.460 0.009 0.000 1.253 211 W HN 0.844 nan 8.180 nan 0.000 0.392 212 K N 5.131 125.364 120.400 -0.279 0.000 2.211 212 K HA 0.198 4.518 4.320 -0.000 0.000 0.275 212 K C -0.057 176.487 176.600 -0.094 0.000 1.024 212 K CA -0.239 55.972 56.287 -0.127 0.000 0.887 212 K CB 1.159 33.579 32.500 -0.132 0.000 1.084 212 K HN 0.459 nan 8.250 nan 0.000 0.463 213 E N 2.609 122.850 120.200 0.069 0.000 2.349 213 E HA 0.190 4.540 4.350 -0.000 0.000 0.262 213 E C -1.074 175.618 176.600 0.154 0.000 1.088 213 E CA -0.398 56.064 56.400 0.103 0.000 0.899 213 E CB 0.853 30.610 29.700 0.095 0.000 1.044 213 E HN 0.519 nan 8.360 nan 0.000 0.420 214 Y N -1.661 118.583 120.300 -0.094 0.000 2.662 214 Y HA 0.405 4.955 4.550 0.000 0.000 0.334 214 Y C -1.320 174.485 175.900 -0.157 0.000 1.185 214 Y CA -1.498 56.527 58.100 -0.124 0.000 1.074 214 Y CB 0.639 39.015 38.460 -0.139 0.000 1.330 214 Y HN 0.065 nan 8.280 nan 0.000 0.458 215 K N 2.089 122.368 120.400 -0.202 0.000 2.185 215 K HA 0.521 4.841 4.320 -0.000 0.000 0.271 215 K C -0.738 175.528 176.600 -0.556 0.000 1.013 215 K CA -0.262 55.774 56.287 -0.418 0.000 0.943 215 K CB 1.474 33.698 32.500 -0.460 0.000 0.998 215 K HN 0.888 nan 8.250 nan 0.000 0.468 216 E N 1.148 121.080 120.200 -0.446 0.000 2.401 216 E HA 0.342 4.692 4.350 -0.000 0.000 0.280 216 E C -1.560 174.947 176.600 -0.155 0.000 1.039 216 E CA -0.528 55.746 56.400 -0.210 0.000 0.814 216 E CB 0.850 30.468 29.700 -0.136 0.000 1.275 216 E HN 0.355 nan 8.360 nan 0.000 0.448 217 L N 1.648 122.747 121.223 -0.206 0.000 2.357 217 L HA 0.480 4.820 4.340 -0.000 0.000 0.273 217 L C 0.391 176.807 176.870 -0.757 0.000 1.080 217 L CA -0.664 53.925 54.840 -0.418 0.000 0.803 217 L CB 1.310 43.076 42.059 -0.489 0.000 1.174 217 L HN 0.577 nan 8.230 nan 0.000 0.443 218 E N 2.454 122.387 120.200 -0.445 0.000 2.105 218 E HA 0.272 4.622 4.350 -0.000 0.000 0.285 218 E C -1.047 175.416 176.600 -0.228 0.000 1.055 218 E CA -0.449 55.745 56.400 -0.342 0.000 0.843 218 E CB 0.567 30.188 29.700 -0.131 0.000 1.067 218 E HN 0.277 nan 8.360 nan 0.000 0.398 219 F N 2.766 122.736 119.950 0.035 0.000 2.406 219 F HA 0.308 4.835 4.527 -0.000 0.000 0.327 219 F C 1.341 177.168 175.800 0.045 0.000 1.153 219 F CA -0.625 57.414 58.000 0.065 0.000 1.218 219 F CB 0.827 39.904 39.000 0.128 0.000 1.215 219 F HN 0.329 nan 8.300 nan 0.000 0.570 220 R N 1.233 121.888 120.500 0.258 0.000 3.135 220 R HA 0.043 4.383 4.340 -0.000 0.000 0.343 220 R C 0.885 177.135 176.300 -0.083 0.000 1.227 220 R CA -0.110 56.054 56.100 0.107 0.000 1.227 220 R CB 0.219 30.595 30.300 0.127 0.000 1.436 220 R HN 0.628 nan 8.270 nan 0.000 0.595 221 E N 1.504 121.467 120.200 -0.395 0.000 2.501 221 E HA -0.214 4.136 4.350 -0.000 0.000 0.203 221 E C 0.715 176.955 176.600 -0.601 0.000 1.072 221 E CA 0.986 56.639 56.400 -1.246 0.000 0.885 221 E CB 0.250 29.337 29.700 -1.021 0.000 0.813 221 E HN 0.458 nan 8.360 nan 0.000 0.556 222 E N 1.306 121.382 120.200 -0.207 0.000 2.502 222 E HA -0.052 4.298 4.350 -0.000 0.000 0.194 222 E C 1.613 178.212 176.600 -0.002 0.000 1.062 222 E CA 0.143 56.504 56.400 -0.065 0.000 0.867 222 E CB -0.288 29.404 29.700 -0.013 0.000 0.888 222 E HN 0.389 nan 8.360 nan 0.000 0.510 223 L N -0.489 120.759 121.223 0.041 0.000 2.693 223 L HA 0.201 4.541 4.340 -0.000 0.000 0.235 223 L C 1.379 178.250 176.870 0.001 0.000 1.127 223 L CA -0.301 54.555 54.840 0.027 0.000 0.914 223 L CB -0.149 41.978 42.059 0.113 0.000 1.193 223 L HN -0.114 nan 8.230 nan 0.000 0.502 224 F N 0.914 120.772 119.950 -0.154 0.000 2.216 224 F HA -0.213 4.314 4.527 -0.000 0.000 0.300 224 F C 2.674 178.393 175.800 -0.134 0.000 1.085 224 F CA 1.157 59.074 58.000 -0.138 0.000 1.326 224 F CB -0.588 38.465 39.000 0.088 0.000 1.027 224 F HN 0.162 nan 8.300 nan 0.000 0.497 225 Q N 0.538 120.411 119.800 0.120 0.000 2.046 225 Q HA -0.170 4.170 4.340 -0.000 0.000 0.200 225 Q C 2.186 178.109 176.000 -0.128 0.000 0.975 225 Q CA 1.795 57.650 55.803 0.086 0.000 0.836 225 Q CB -0.429 28.361 28.738 0.088 0.000 0.896 225 Q HN 0.459 nan 8.270 nan 0.000 0.428 226 E N -1.124 118.943 120.200 -0.222 0.000 2.077 226 E HA -0.139 4.211 4.350 -0.000 0.000 0.193 226 E C 1.865 178.066 176.600 -0.665 0.000 0.989 226 E CA 1.320 57.520 56.400 -0.335 0.000 0.800 226 E CB 0.108 29.645 29.700 -0.272 0.000 0.746 226 E HN 0.219 nan 8.360 nan 0.000 0.452 227 V N 0.370 119.655 119.914 -1.049 0.000 2.407 227 V HA -0.214 3.906 4.120 -0.000 0.000 0.248 227 V C 2.285 177.752 176.094 -1.045 0.000 1.055 227 V CA 1.900 63.372 62.300 -1.380 0.000 1.049 227 V CB -0.838 29.958 31.823 -1.711 0.000 0.662 227 V HN 0.426 nan 8.190 nan 0.000 0.455 228 G N -1.038 107.150 108.800 -1.020 0.000 2.433 228 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.216 228 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.216 228 G C 1.480 175.533 174.900 -1.412 0.000 1.186 228 G CA 0.728 44.927 45.100 -1.502 0.000 0.779 228 G HN 0.534 nan 8.290 nan 0.000 0.543 229 Q N 0.222 119.522 119.800 -0.833 0.000 2.170 229 Q HA -0.002 4.338 4.340 -0.000 0.000 0.203 229 Q C 2.984 178.802 176.000 -0.303 0.000 0.976 229 Q CA 1.057 56.614 55.803 -0.409 0.000 0.858 229 Q CB -0.243 28.394 28.738 -0.169 0.000 0.907 229 Q HN 0.489 nan 8.270 nan 0.000 0.433 230 A N 0.876 123.526 122.820 -0.284 0.000 1.858 230 A HA -0.209 4.111 4.320 -0.000 0.000 0.216 230 A C 1.846 179.239 177.584 -0.318 0.000 1.190 230 A CA 1.178 53.187 52.037 -0.046 0.000 0.617 230 A CB -0.906 18.275 19.000 0.301 0.000 0.827 230 A HN 0.423 nan 8.150 nan 0.000 0.443 231 F N 1.349 120.667 119.950 -1.054 0.000 2.147 231 F HA -0.232 4.295 4.527 -0.000 0.000 0.301 231 F C 2.169 177.591 175.800 -0.631 0.000 1.084 231 F CA 2.160 59.293 58.000 -1.445 0.000 1.268 231 F CB -0.458 37.837 39.000 -1.175 0.000 1.009 231 F HN 0.430 nan 8.300 nan 0.000 0.486 232 E N -0.155 119.789 120.200 -0.427 0.000 2.209 232 E HA -0.210 4.140 4.350 -0.000 0.000 0.196 232 E C 2.385 178.845 176.600 -0.232 0.000 0.993 232 E CA 0.773 56.998 56.400 -0.291 0.000 0.819 232 E CB -0.404 29.210 29.700 -0.145 0.000 0.745 232 E HN 0.504 nan 8.360 nan 0.000 0.477 233 A N 1.795 124.496 122.820 -0.197 0.000 1.849 233 A HA -0.241 4.079 4.320 -0.000 0.000 0.217 233 A C 1.689 179.171 177.584 -0.171 0.000 1.202 233 A CA 1.694 53.654 52.037 -0.128 0.000 0.629 233 A CB -0.289 18.678 19.000 -0.054 0.000 0.834 233 A HN 0.177 nan 8.150 nan 0.000 0.447 234 E N -1.394 118.655 120.200 -0.253 0.000 2.624 234 E HA 0.161 4.511 4.350 -0.000 0.000 0.210 234 E C -0.741 175.503 176.600 -0.594 0.000 0.997 234 E CA -0.229 55.961 56.400 -0.349 0.000 0.999 234 E CB 0.344 29.863 29.700 -0.301 0.000 1.040 234 E HN 0.629 nan 8.360 nan 0.000 0.469 235 H N 0.443 119.266 119.070 -0.412 0.000 2.622 235 H HA 0.272 4.827 4.556 -0.000 0.000 0.363 235 H C 0.054 175.139 175.328 -0.405 0.000 1.151 235 H CA -0.870 54.864 56.048 -0.523 0.000 1.184 235 H CB 1.234 30.288 29.762 -1.180 0.000 1.643 235 H HN 0.018 nan 8.280 nan 0.000 0.531 236 N N 1.962 120.601 118.700 -0.102 0.000 2.412 236 N HA 0.027 4.767 4.740 -0.000 0.000 0.254 236 N C -0.086 175.429 175.510 0.007 0.000 1.232 236 N CA 0.695 53.730 53.050 -0.024 0.000 0.880 236 N CB 0.925 39.444 38.487 0.054 0.000 1.076 236 N HN 0.552 nan 8.380 nan 0.000 0.458 237 M N 1.607 121.239 119.600 0.053 0.000 2.396 237 M HA 0.089 4.569 4.480 -0.000 0.000 0.222 237 M C -1.581 174.786 176.300 0.112 0.000 0.972 237 M CA -0.551 54.834 55.300 0.142 0.000 0.887 237 M CB 1.098 33.780 32.600 0.136 0.000 2.378 237 M HN 0.269 nan 8.290 nan 0.000 0.446 238 K N 2.880 123.351 120.400 0.118 0.000 2.326 238 K HA 0.620 4.940 4.320 -0.000 0.000 0.275 238 K C -0.828 175.813 176.600 0.067 0.000 1.018 238 K CA -0.470 55.857 56.287 0.066 0.000 0.962 238 K CB 1.401 33.923 32.500 0.037 0.000 0.953 238 K HN 0.449 nan 8.250 nan 0.000 0.475 239 V N 0.485 120.423 119.914 0.040 0.000 2.823 239 V HA 0.826 4.946 4.120 -0.000 0.000 0.312 239 V C 0.159 176.259 176.094 0.011 0.000 1.072 239 V CA -0.836 61.483 62.300 0.032 0.000 0.937 239 V CB 1.913 33.756 31.823 0.033 0.000 1.013 239 V HN 1.022 nan 8.190 nan 0.000 0.430 240 G N 1.963 110.765 108.800 0.003 0.000 2.377 240 G HA2 0.395 4.355 3.960 -0.000 0.000 0.297 240 G HA3 0.395 4.355 3.960 -0.000 0.000 0.297 240 G C -1.833 173.059 174.900 -0.012 0.000 1.547 240 G CA -0.988 44.108 45.100 -0.007 0.000 0.833 240 G HN 0.536 nan 8.290 nan 0.000 0.583 241 K N -0.053 120.339 120.400 -0.013 0.000 2.110 241 K HA 0.674 4.994 4.320 -0.000 0.000 0.263 241 K C -0.870 175.717 176.600 -0.022 0.000 0.975 241 K CA -0.814 55.465 56.287 -0.014 0.000 0.895 241 K CB 2.713 35.209 32.500 -0.007 0.000 1.060 241 K HN 0.216 nan 8.250 nan 0.000 0.448 242 V N 2.297 122.195 119.914 -0.028 0.000 2.376 242 V HA 0.313 4.433 4.120 -0.000 0.000 0.287 242 V C 0.766 176.843 176.094 -0.028 0.000 1.015 242 V CA 0.220 62.497 62.300 -0.037 0.000 0.834 242 V CB 0.552 32.342 31.823 -0.055 0.000 1.001 242 V HN 1.163 nan 8.190 nan 0.000 0.428 243 G N 5.469 114.258 108.800 -0.017 0.000 2.596 243 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.304 243 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.304 243 G C 0.617 175.522 174.900 0.009 0.000 1.189 243 G CA 0.568 45.668 45.100 -0.000 0.000 0.986 243 G HN 1.568 nan 8.290 nan 0.000 0.548 244 S N 0.062 115.769 115.700 0.011 0.000 2.711 244 S HA 0.738 5.208 4.470 -0.000 0.000 0.247 244 S C 0.191 174.794 174.600 0.006 0.000 1.079 244 S CA 0.903 59.112 58.200 0.015 0.000 1.050 244 S CB 0.913 64.131 63.200 0.031 0.000 0.885 244 S HN 2.010 nan 8.310 nan 0.000 0.498 245 A N 1.806 124.622 122.820 -0.007 0.000 2.288 245 A HA 0.697 5.017 4.320 -0.000 0.000 0.320 245 A C -0.499 177.076 177.584 -0.016 0.000 1.217 245 A CA -0.872 51.157 52.037 -0.014 0.000 0.840 245 A CB 0.307 19.290 19.000 -0.027 0.000 1.179 245 A HN 0.423 nan 8.150 nan 0.000 0.504 246 N N 0.994 119.686 118.700 -0.013 0.000 2.420 246 N HA 0.423 5.163 4.740 -0.000 0.000 0.262 246 N C -0.873 174.622 175.510 -0.025 0.000 1.144 246 N CA 0.129 53.172 53.050 -0.012 0.000 0.952 246 N CB 0.655 39.140 38.487 -0.005 0.000 1.081 246 N HN 0.529 nan 8.380 nan 0.000 0.480 247 C N 1.828 121.114 119.300 -0.023 0.000 2.561 247 C HA 0.607 5.067 4.460 -0.000 0.000 0.319 247 C C 0.398 175.382 174.990 -0.010 0.000 1.198 247 C CA -0.880 58.119 59.018 -0.032 0.000 1.665 247 C CB 1.221 28.935 27.740 -0.042 0.000 2.258 247 C HN 0.672 nan 8.230 nan 0.000 0.493 248 R N 0.955 121.453 120.500 -0.003 0.000 2.750 248 R HA 0.796 5.136 4.340 -0.000 0.000 0.281 248 R C -1.670 174.675 176.300 0.075 0.000 0.972 248 R CA -0.732 55.415 56.100 0.078 0.000 0.912 248 R CB 1.847 32.228 30.300 0.136 0.000 1.187 248 R HN 0.519 nan 8.270 nan 0.000 0.464 249 L N 4.214 125.514 121.223 0.129 0.000 2.446 249 L HA 0.546 4.886 4.340 -0.000 0.000 0.268 249 L C -1.638 175.365 176.870 0.222 0.000 0.975 249 L CA -0.332 54.533 54.840 0.042 0.000 0.848 249 L CB 1.058 43.105 42.059 -0.019 0.000 1.225 249 L HN 0.617 nan 8.230 nan 0.000 0.410 250 F N 1.404 121.486 119.950 0.219 0.000 2.675 250 F HA 0.781 5.308 4.527 0.000 0.000 0.324 250 F C -0.132 175.840 175.800 0.286 0.000 1.106 250 F CA -1.234 56.938 58.000 0.287 0.000 0.970 250 F CB 1.188 40.403 39.000 0.357 0.000 1.385 250 F HN 0.334 nan 8.300 nan 0.000 0.489 251 S N 1.648 117.628 115.700 0.467 0.000 2.499 251 S HA 0.233 4.703 4.470 -0.000 0.000 0.275 251 S C 0.848 175.581 174.600 0.222 0.000 1.257 251 S CA -0.677 57.573 58.200 0.083 0.000 1.050 251 S CB 0.600 63.807 63.200 0.012 0.000 0.937 251 S HN 0.899 nan 8.310 nan 0.000 0.490 252 L N 5.302 126.538 121.223 0.021 0.000 2.017 252 L HA -0.072 4.268 4.340 -0.000 0.000 0.208 252 L C 2.302 179.245 176.870 0.121 0.000 1.073 252 L CA 2.110 56.999 54.840 0.082 0.000 0.745 252 L CB -0.922 41.133 42.059 -0.006 0.000 0.894 252 L HN 0.806 nan 8.230 nan 0.000 0.432 253 T N -0.426 114.157 114.554 0.048 0.000 2.635 253 T HA -0.245 4.105 4.350 -0.000 0.000 0.267 253 T C 1.647 176.456 174.700 0.181 0.000 1.040 253 T CA 1.881 64.028 62.100 0.078 0.000 1.156 253 T CB -0.343 68.397 68.868 -0.212 0.000 0.863 253 T HN 0.458 nan 8.240 nan 0.000 0.430 254 E N 0.939 121.226 120.200 0.145 0.000 2.021 254 E HA -0.181 4.168 4.350 -0.000 0.000 0.200 254 E C 2.655 179.291 176.600 0.060 0.000 1.015 254 E CA 1.109 57.637 56.400 0.212 0.000 0.824 254 E CB -0.376 29.549 29.700 0.375 0.000 0.762 254 E HN 0.461 nan 8.360 nan 0.000 0.454 255 A N 0.980 123.704 122.820 -0.161 0.000 1.894 255 A HA -0.283 4.037 4.320 -0.000 0.000 0.220 255 A C 2.549 179.999 177.584 -0.224 0.000 1.237 255 A CA 2.410 54.011 52.037 -0.728 0.000 0.660 255 A CB -1.227 17.626 19.000 -0.246 0.000 0.835 255 A HN 0.181 nan 8.150 nan 0.000 0.461 256 V N 0.401 120.331 119.914 0.027 0.000 2.332 256 V HA -0.269 3.851 4.120 -0.000 0.000 0.248 256 V C 2.171 178.309 176.094 0.073 0.000 1.055 256 V CA 2.380 64.732 62.300 0.086 0.000 1.038 256 V CB -0.918 30.948 31.823 0.072 0.000 0.651 256 V HN 0.529 nan 8.190 nan 0.000 0.450 257 D N -0.848 119.629 120.400 0.129 0.000 2.178 257 D HA -0.137 4.503 4.640 -0.000 0.000 0.202 257 D C 1.836 178.202 176.300 0.109 0.000 0.974 257 D CA 1.120 55.202 54.000 0.137 0.000 0.841 257 D CB -0.181 40.739 40.800 0.199 0.000 0.953 257 D HN 0.499 nan 8.370 nan 0.000 0.478 258 F N 1.591 121.496 119.950 -0.075 0.000 2.128 258 F HA -0.021 4.506 4.527 -0.000 0.000 0.295 258 F C 2.252 177.980 175.800 -0.119 0.000 1.100 258 F CA 1.344 59.309 58.000 -0.060 0.000 1.260 258 F CB -0.202 38.741 39.000 -0.096 0.000 1.009 258 F HN -0.074 nan 8.300 nan 0.000 0.476 259 A N 0.039 122.831 122.820 -0.047 0.000 1.948 259 A HA -0.298 4.022 4.320 -0.000 0.000 0.220 259 A C 2.216 179.770 177.584 -0.050 0.000 1.177 259 A CA 2.078 53.952 52.037 -0.271 0.000 0.636 259 A CB -1.122 17.741 19.000 -0.229 0.000 0.815 259 A HN 0.619 nan 8.150 nan 0.000 0.449 260 E N -0.165 120.085 120.200 0.083 0.000 2.051 260 E HA -0.222 4.127 4.350 -0.000 0.000 0.192 260 E C 1.925 178.566 176.600 0.069 0.000 0.991 260 E CA 1.541 58.038 56.400 0.160 0.000 0.799 260 E CB -0.104 29.647 29.700 0.084 0.000 0.748 260 E HN 0.656 nan 8.360 nan 0.000 0.449 261 K N -0.610 119.743 120.400 -0.078 0.000 2.217 261 K HA -0.146 4.174 4.320 -0.000 0.000 0.202 261 K C 1.704 178.146 176.600 -0.264 0.000 1.051 261 K CA 1.106 57.294 56.287 -0.165 0.000 0.952 261 K CB -0.221 32.155 32.500 -0.207 0.000 0.736 261 K HN 0.305 nan 8.250 nan 0.000 0.453 262 W N 0.619 121.564 121.300 -0.591 0.000 2.407 262 W HA -0.125 4.535 4.660 0.000 0.000 0.305 262 W C 1.374 177.666 176.519 -0.379 0.000 1.196 262 W CA 1.152 58.133 57.345 -0.606 0.000 1.311 262 W CB -0.085 28.912 29.460 -0.772 0.000 1.135 262 W HN -0.121 nan 8.180 nan 0.000 0.514 263 F N 0.604 120.675 119.950 0.201 0.000 2.051 263 F HA -0.211 4.316 4.527 -0.000 0.000 0.296 263 F C 2.375 178.137 175.800 -0.064 0.000 1.122 263 F CA 1.793 59.878 58.000 0.141 0.000 1.201 263 F CB -1.464 37.629 39.000 0.154 0.000 0.978 263 F HN -0.205 nan 8.300 nan 0.000 0.472 264 I N 0.221 120.888 120.570 0.161 0.000 2.113 264 I HA -0.413 3.757 4.170 -0.000 0.000 0.242 264 I C 2.097 178.178 176.117 -0.060 0.000 1.064 264 I CA 1.770 63.097 61.300 0.045 0.000 1.320 264 I CB -0.581 37.432 38.000 0.021 0.000 1.028 264 I HN 0.213 nan 8.210 nan 0.000 0.406 265 N N 0.695 119.302 118.700 -0.155 0.000 2.331 265 N HA -0.123 4.617 4.740 -0.000 0.000 0.180 265 N C 1.493 176.813 175.510 -0.316 0.000 1.019 265 N CA 1.133 54.048 53.050 -0.225 0.000 0.881 265 N CB -0.469 37.858 38.487 -0.267 0.000 0.972 265 N HN 0.412 nan 8.380 nan 0.000 0.435 266 N N 0.451 118.880 118.700 -0.452 0.000 2.376 266 N HA -0.017 4.723 4.740 -0.000 0.000 0.177 266 N C 0.836 176.183 175.510 -0.273 0.000 1.024 266 N CA 0.646 53.364 53.050 -0.552 0.000 0.893 266 N CB 0.254 38.008 38.487 -1.222 0.000 0.980 266 N HN 0.163 nan 8.380 nan 0.000 0.439 267 D N -0.932 119.381 120.400 -0.144 0.000 2.183 267 D HA -0.058 4.582 4.640 -0.000 0.000 0.205 267 D C 1.883 178.148 176.300 -0.058 0.000 0.962 267 D CA 0.838 54.790 54.000 -0.081 0.000 0.849 267 D CB -0.266 40.515 40.800 -0.032 0.000 0.978 267 D HN 0.258 nan 8.370 nan 0.000 0.488 268 S N 0.436 116.101 115.700 -0.058 0.000 2.436 268 S HA -0.018 4.452 4.470 -0.000 0.000 0.228 268 S C 1.572 176.135 174.600 -0.063 0.000 1.014 268 S CA 0.555 58.729 58.200 -0.043 0.000 0.950 268 S CB 0.060 63.241 63.200 -0.033 0.000 0.784 268 S HN 0.099 nan 8.310 nan 0.000 0.504 269 K N 0.661 121.002 120.400 -0.100 0.000 2.355 269 K HA 0.287 4.607 4.320 -0.000 0.000 0.198 269 K C 0.200 176.741 176.600 -0.099 0.000 1.039 269 K CA -0.218 56.011 56.287 -0.096 0.000 1.075 269 K CB 0.208 32.641 32.500 -0.112 0.000 0.870 269 K HN 0.418 nan 8.250 nan 0.000 0.540 270 N N 1.759 120.391 118.700 -0.114 0.000 2.408 270 N HA 0.207 4.947 4.740 -0.000 0.000 0.260 270 N C 0.107 175.582 175.510 -0.058 0.000 1.242 270 N CA -0.278 52.714 53.050 -0.096 0.000 0.959 270 N CB 0.954 39.370 38.487 -0.118 0.000 1.201 270 N HN 0.033 nan 8.380 nan 0.000 0.511 271 I N 0.000 120.544 120.570 -0.043 0.000 2.984 271 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 271 I CA 0.000 61.284 61.300 -0.026 0.000 1.566 271 I CB 0.000 37.988 38.000 -0.020 0.000 1.214 271 I HN 0.000 nan 8.210 nan 0.000 0.494