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 2hxd_1_A DATA FIRST_RESID 1 DATA SEQUENCE MILSDKDIID YVTSKRIIIK PFNKDFVGPC SYDVTLGDEF IIYDDEVYDL DATA SEQUENCE SKELNYKRIK IKNSILVCPL NYNLTEEKIN YFKEKYNVDY VVEGGVLGTT DATA SEQUENCE NEYIELPNDI SAQYQGRSSL GRVFLTSHQT AGWIDAGFKG KITLAIVAFD DATA SEQUENCE KPVILYKNQR IGQLIFSKLL SPADVGYSER KTSKYAYQKS VMPSLIHLD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.329 176.300 0.048 0.000 1.140 1 M CA 0.000 55.325 55.300 0.042 0.000 0.988 1 M CB 0.000 32.625 32.600 0.042 0.000 1.302 2 I N 4.081 124.680 120.570 0.048 0.000 2.377 2 I HA 0.429 4.599 4.170 -0.000 0.000 0.293 2 I C -0.613 175.538 176.117 0.056 0.000 0.987 2 I CA -1.110 60.225 61.300 0.058 0.000 1.185 2 I CB 1.517 39.551 38.000 0.057 0.000 1.341 2 I HN 0.509 nan 8.210 nan 0.000 0.455 3 L N 5.718 126.978 121.223 0.062 0.000 2.453 3 L HA 0.129 4.469 4.340 -0.000 0.000 0.272 3 L C 0.701 177.623 176.870 0.086 0.000 1.182 3 L CA 0.612 55.480 54.840 0.045 0.000 0.858 3 L CB 0.661 42.703 42.059 -0.029 0.000 1.120 3 L HN 0.688 nan 8.230 nan 0.000 0.474 4 S N 0.377 116.122 115.700 0.075 0.000 2.738 4 S HA 0.346 4.816 4.470 -0.000 0.000 0.284 4 S C 0.840 175.501 174.600 0.101 0.000 1.146 4 S CA -0.173 58.077 58.200 0.084 0.000 0.997 4 S CB 0.976 64.217 63.200 0.067 0.000 1.081 4 S HN 0.672 nan 8.310 nan 0.000 0.553 5 D N 1.585 122.049 120.400 0.107 0.000 2.160 5 D HA -0.343 4.297 4.640 -0.000 0.000 0.189 5 D C 1.649 178.016 176.300 0.111 0.000 1.003 5 D CA 2.324 56.398 54.000 0.124 0.000 0.846 5 D CB -0.633 40.232 40.800 0.110 0.000 0.949 5 D HN 0.795 nan 8.370 nan 0.000 0.446 6 K N 0.265 120.717 120.400 0.086 0.000 2.057 6 K HA -0.143 4.177 4.320 -0.000 0.000 0.206 6 K C 1.615 178.262 176.600 0.079 0.000 1.050 6 K CA 1.462 57.793 56.287 0.074 0.000 0.935 6 K CB -0.329 32.205 32.500 0.056 0.000 0.715 6 K HN 0.105 nan 8.250 nan 0.000 0.439 7 D N 1.458 121.912 120.400 0.091 0.000 2.123 7 D HA -0.129 4.511 4.640 -0.000 0.000 0.196 7 D C 2.123 178.503 176.300 0.133 0.000 0.992 7 D CA 1.267 55.351 54.000 0.139 0.000 0.833 7 D CB -0.155 40.709 40.800 0.106 0.000 0.954 7 D HN 0.288 nan 8.370 nan 0.000 0.455 8 I N 0.858 121.449 120.570 0.035 0.000 2.163 8 I HA -0.225 3.945 4.170 -0.000 0.000 0.240 8 I C 2.547 178.648 176.117 -0.026 0.000 1.081 8 I CA 0.714 61.970 61.300 -0.073 0.000 1.353 8 I CB -0.155 37.860 38.000 0.025 0.000 1.054 8 I HN -0.088 nan 8.210 nan 0.000 0.407 9 I N 0.725 121.332 120.570 0.062 0.000 2.163 9 I HA -0.340 3.830 4.170 -0.000 0.000 0.243 9 I C 2.074 178.171 176.117 -0.034 0.000 1.085 9 I CA 1.483 62.814 61.300 0.051 0.000 1.347 9 I CB -0.516 37.555 38.000 0.118 0.000 1.044 9 I HN 0.282 nan 8.210 nan 0.000 0.408 10 D N -0.036 120.364 120.400 -0.000 0.000 2.117 10 D HA -0.191 4.449 4.640 -0.000 0.000 0.198 10 D C 2.106 178.346 176.300 -0.100 0.000 0.982 10 D CA 1.526 55.497 54.000 -0.048 0.000 0.828 10 D CB -0.394 40.384 40.800 -0.037 0.000 0.967 10 D HN 0.347 nan 8.370 nan 0.000 0.464 11 Y N 0.817 121.020 120.300 -0.161 0.000 2.333 11 Y HA -0.145 4.405 4.550 -0.000 0.000 0.290 11 Y C 2.397 178.151 175.900 -0.243 0.000 1.144 11 Y CA 0.498 58.481 58.100 -0.194 0.000 1.228 11 Y CB -0.173 38.146 38.460 -0.235 0.000 0.985 11 Y HN -0.163 nan 8.280 nan 0.000 0.542 12 V N -1.420 118.387 119.914 -0.178 0.000 2.273 12 V HA -0.238 3.882 4.120 -0.000 0.000 0.242 12 V C 2.179 178.095 176.094 -0.297 0.000 1.035 12 V CA 2.154 64.240 62.300 -0.356 0.000 1.013 12 V CB -1.082 30.296 31.823 -0.742 0.000 0.652 12 V HN 0.313 nan 8.190 nan 0.000 0.452 13 T N 0.937 115.339 114.554 -0.254 0.000 2.653 13 T HA -0.278 4.072 4.350 -0.000 0.000 0.267 13 T C 1.903 176.516 174.700 -0.145 0.000 1.037 13 T CA 2.366 64.365 62.100 -0.168 0.000 1.159 13 T CB -0.451 68.350 68.868 -0.113 0.000 0.859 13 T HN 0.676 nan 8.240 nan 0.000 0.449 14 S N 0.521 116.127 115.700 -0.157 0.000 2.607 14 S HA 0.042 4.512 4.470 -0.000 0.000 0.224 14 S C 0.814 175.338 174.600 -0.127 0.000 0.969 14 S CA 0.506 58.615 58.200 -0.151 0.000 0.927 14 S CB -0.482 62.591 63.200 -0.212 0.000 0.772 14 S HN 0.606 nan 8.310 nan 0.000 0.533 15 K N -0.473 119.851 120.400 -0.126 0.000 3.209 15 K HA -0.238 4.082 4.320 -0.000 0.000 0.289 15 K C 1.043 177.602 176.600 -0.067 0.000 1.191 15 K CA 1.017 57.246 56.287 -0.097 0.000 0.851 15 K CB -1.396 31.060 32.500 -0.073 0.000 1.242 15 K HN 0.492 nan 8.250 nan 0.000 0.480 16 R N 0.729 121.192 120.500 -0.062 0.000 2.112 16 R HA 0.202 4.542 4.340 -0.000 0.000 0.216 16 R C 0.486 176.817 176.300 0.051 0.000 1.080 16 R CA 0.533 56.632 56.100 -0.001 0.000 0.996 16 R CB 0.436 30.718 30.300 -0.030 0.000 0.902 16 R HN 0.185 nan 8.270 nan 0.000 0.449 17 I N 2.433 123.015 120.570 0.021 0.000 2.354 17 I HA 0.228 4.398 4.170 -0.000 0.000 0.292 17 I C -0.429 175.625 176.117 -0.105 0.000 0.989 17 I CA -0.831 60.430 61.300 -0.065 0.000 1.188 17 I CB 1.860 39.737 38.000 -0.204 0.000 1.342 17 I HN -0.008 nan 8.210 nan 0.000 0.457 18 I N 7.492 128.028 120.570 -0.058 0.000 2.365 18 I HA 0.381 4.551 4.170 -0.000 0.000 0.291 18 I C 0.012 176.120 176.117 -0.015 0.000 1.004 18 I CA -0.335 60.944 61.300 -0.035 0.000 1.311 18 I CB 0.961 38.990 38.000 0.049 0.000 1.401 18 I HN 0.434 nan 8.210 nan 0.000 0.491 19 I N 6.188 126.744 120.570 -0.023 0.000 2.540 19 I HA 0.224 4.394 4.170 -0.000 0.000 0.280 19 I C -0.642 175.557 176.117 0.137 0.000 1.083 19 I CA -0.692 60.639 61.300 0.052 0.000 1.080 19 I CB 1.355 39.333 38.000 -0.037 0.000 1.205 19 I HN 0.294 nan 8.210 nan 0.000 0.459 20 K N 7.200 127.714 120.400 0.190 0.000 2.483 20 K HA 0.525 4.845 4.320 -0.000 0.000 0.256 20 K C -2.608 174.108 176.600 0.192 0.000 0.961 20 K CA -2.129 54.265 56.287 0.178 0.000 0.873 20 K CB 1.588 34.175 32.500 0.145 0.000 1.107 20 K HN 0.150 nan 8.250 nan 0.000 0.432 21 P HA 0.307 nan 4.420 nan 0.000 0.281 21 P C -0.948 176.508 177.300 0.259 0.000 1.249 21 P CA -0.551 62.658 63.100 0.181 0.000 0.810 21 P CB 0.740 32.519 31.700 0.131 0.000 1.008 22 F N 2.302 122.287 119.950 0.058 0.000 2.482 22 F HA 0.547 5.074 4.527 -0.000 0.000 0.331 22 F C -0.626 175.185 175.800 0.018 0.000 1.115 22 F CA -0.604 57.425 58.000 0.047 0.000 0.955 22 F CB 1.470 40.440 39.000 -0.049 0.000 1.136 22 F HN 0.169 nan 8.300 nan 0.000 0.452 23 N N 5.325 123.534 118.700 -0.818 0.000 2.480 23 N HA 0.169 4.909 4.740 -0.000 0.000 0.289 23 N C 0.008 174.949 175.510 -0.949 0.000 1.073 23 N CA -0.431 52.111 53.050 -0.847 0.000 0.885 23 N CB 1.883 39.693 38.487 -1.129 0.000 1.421 23 N HN 0.868 nan 8.380 nan 0.000 0.503 24 K N 2.099 122.080 120.400 -0.700 0.000 2.288 24 K HA -0.021 4.299 4.320 -0.000 0.000 0.201 24 K C 0.034 176.543 176.600 -0.152 0.000 1.048 24 K CA 0.914 56.987 56.287 -0.356 0.000 0.956 24 K CB 0.310 32.797 32.500 -0.022 0.000 0.746 24 K HN 0.492 nan 8.250 nan 0.000 0.461 25 D N 0.150 120.420 120.400 -0.216 0.000 2.264 25 D HA -0.135 4.505 4.640 -0.000 0.000 0.208 25 D C 1.061 177.430 176.300 0.115 0.000 0.966 25 D CA 0.798 54.759 54.000 -0.066 0.000 0.864 25 D CB 0.042 40.789 40.800 -0.088 0.000 0.933 25 D HN 0.213 nan 8.370 nan 0.000 0.499 26 F N 0.554 120.393 119.950 -0.186 0.000 2.797 26 F HA 0.086 4.613 4.527 -0.000 0.000 0.302 26 F C 0.866 176.498 175.800 -0.282 0.000 1.130 26 F CA -0.597 57.209 58.000 -0.322 0.000 1.387 26 F CB -0.639 37.980 39.000 -0.635 0.000 1.107 26 F HN -0.316 nan 8.300 nan 0.000 0.577 27 V N 0.822 120.833 119.914 0.161 0.000 2.470 27 V HA 0.480 4.600 4.120 -0.000 0.000 0.276 27 V C 0.874 177.052 176.094 0.141 0.000 1.040 27 V CA -0.342 62.113 62.300 0.259 0.000 1.008 27 V CB 0.340 32.356 31.823 0.323 0.000 0.990 27 V HN 0.245 nan 8.190 nan 0.000 0.477 28 G N 5.177 114.048 108.800 0.118 0.000 2.705 28 G HA2 0.526 4.486 3.960 -0.000 0.000 0.299 28 G HA3 0.526 4.486 3.960 -0.000 0.000 0.299 28 G C -1.833 173.118 174.900 0.086 0.000 1.315 28 G CA -1.182 43.959 45.100 0.068 0.000 1.045 28 G HN 0.524 nan 8.290 nan 0.000 0.517 29 P HA -0.108 nan 4.420 nan 0.000 0.216 29 P C 1.260 178.605 177.300 0.075 0.000 1.157 29 P CA 2.147 65.282 63.100 0.058 0.000 0.880 29 P CB 0.039 31.761 31.700 0.037 0.000 0.791 30 C N -4.108 115.238 119.300 0.077 0.000 3.304 30 C HA 0.712 5.172 4.460 -0.000 0.000 0.264 30 C C 0.049 175.110 174.990 0.120 0.000 2.233 30 C CA -0.513 58.562 59.018 0.096 0.000 1.661 30 C CB -1.017 26.762 27.740 0.066 0.000 3.383 30 C HN 0.243 nan 8.230 nan 0.000 0.427 31 S N -0.702 115.085 115.700 0.146 0.000 2.552 31 S HA 0.622 5.092 4.470 -0.000 0.000 0.272 31 S C -1.540 173.213 174.600 0.254 0.000 1.150 31 S CA -0.409 57.888 58.200 0.162 0.000 0.849 31 S CB 1.294 64.505 63.200 0.019 0.000 1.113 31 S HN 0.590 nan 8.310 nan 0.000 0.458 32 Y N 1.444 121.875 120.300 0.218 0.000 2.335 32 Y HA 0.471 5.021 4.550 -0.000 0.000 0.339 32 Y C -0.634 175.334 175.900 0.113 0.000 0.987 32 Y CA -0.297 57.951 58.100 0.245 0.000 1.140 32 Y CB 0.849 39.577 38.460 0.447 0.000 1.173 32 Y HN 0.745 nan 8.280 nan 0.000 0.486 33 D N 5.185 125.236 120.400 -0.580 0.000 2.371 33 D HA 0.209 4.849 4.640 -0.000 0.000 0.256 33 D C -0.470 175.502 176.300 -0.546 0.000 1.193 33 D CA 0.410 54.095 54.000 -0.524 0.000 0.881 33 D CB 0.900 41.347 40.800 -0.588 0.000 1.143 33 D HN 0.420 nan 8.370 nan 0.000 0.473 34 V N 0.388 120.191 119.914 -0.184 0.000 2.966 34 V HA 0.855 4.975 4.120 -0.000 0.000 0.317 34 V C 0.265 176.331 176.094 -0.046 0.000 1.070 34 V CA -0.814 61.497 62.300 0.018 0.000 1.008 34 V CB 1.749 33.685 31.823 0.187 0.000 1.070 34 V HN 0.574 nan 8.190 nan 0.000 0.457 35 T N 0.743 115.313 114.554 0.028 0.000 2.908 35 T HA 0.686 5.036 4.350 -0.000 0.000 0.290 35 T C -0.741 173.977 174.700 0.030 0.000 1.034 35 T CA -0.656 61.449 62.100 0.008 0.000 1.010 35 T CB 1.628 70.532 68.868 0.060 0.000 1.068 35 T HN 0.966 nan 8.240 nan 0.000 0.481 36 L N 2.897 124.139 121.223 0.030 0.000 2.313 36 L HA 0.630 4.970 4.340 -0.000 0.000 0.282 36 L C 0.836 177.711 176.870 0.009 0.000 1.092 36 L CA 0.310 55.163 54.840 0.021 0.000 0.831 36 L CB 0.104 42.212 42.059 0.083 0.000 1.159 36 L HN 1.038 nan 8.230 nan 0.000 0.442 37 G N 2.807 111.558 108.800 -0.082 0.000 2.684 37 G HA2 0.164 4.124 3.960 -0.000 0.000 0.255 37 G HA3 0.164 4.124 3.960 -0.000 0.000 0.255 37 G C 0.283 175.099 174.900 -0.140 0.000 1.219 37 G CA 0.274 45.312 45.100 -0.105 0.000 0.901 37 G HN 0.837 nan 8.290 nan 0.000 0.548 38 D N -1.445 118.916 120.400 -0.065 0.000 2.349 38 D HA 0.024 4.664 4.640 -0.000 0.000 0.214 38 D C 0.262 176.578 176.300 0.027 0.000 1.063 38 D CA 0.216 54.260 54.000 0.073 0.000 0.847 38 D CB 0.272 41.137 40.800 0.109 0.000 0.933 38 D HN 0.259 nan 8.370 nan 0.000 0.513 39 E N 0.158 120.217 120.200 -0.236 0.000 2.175 39 E HA 0.404 4.754 4.350 -0.000 0.000 0.278 39 E C -0.798 175.455 176.600 -0.579 0.000 0.969 39 E CA -0.461 55.806 56.400 -0.223 0.000 0.796 39 E CB 1.369 30.979 29.700 -0.150 0.000 1.104 39 E HN 0.087 nan 8.360 nan 0.000 0.395 40 F N 1.327 121.208 119.950 -0.115 0.000 2.603 40 F HA 0.533 5.060 4.527 -0.000 0.000 0.317 40 F C 0.162 175.875 175.800 -0.145 0.000 1.066 40 F CA -0.842 57.075 58.000 -0.137 0.000 0.941 40 F CB 1.480 40.384 39.000 -0.160 0.000 1.291 40 F HN 0.218 nan 8.300 nan 0.000 0.472 41 I N 4.099 124.667 120.570 -0.003 0.000 2.465 41 I HA 0.464 4.634 4.170 -0.000 0.000 0.291 41 I C -1.116 174.929 176.117 -0.120 0.000 1.014 41 I CA -0.921 60.315 61.300 -0.107 0.000 1.093 41 I CB 1.938 39.745 38.000 -0.322 0.000 1.267 41 I HN 0.411 nan 8.210 nan 0.000 0.431 42 I N 4.481 125.009 120.570 -0.070 0.000 2.509 42 I HA 0.479 4.649 4.170 -0.000 0.000 0.293 42 I C -1.501 174.638 176.117 0.037 0.000 1.020 42 I CA -0.460 60.829 61.300 -0.019 0.000 1.088 42 I CB 1.603 39.628 38.000 0.042 0.000 1.267 42 I HN 0.456 nan 8.210 nan 0.000 0.430 43 Y N 4.036 124.445 120.300 0.182 0.000 2.300 43 Y HA 0.263 4.813 4.550 -0.000 0.000 0.328 43 Y C 0.726 176.679 175.900 0.088 0.000 1.270 43 Y CA 0.112 58.333 58.100 0.202 0.000 1.352 43 Y CB 0.884 39.498 38.460 0.258 0.000 1.286 43 Y HN 0.615 nan 8.280 nan 0.000 0.536 44 D N -0.923 119.624 120.400 0.245 0.000 2.500 44 D HA 0.079 4.719 4.640 -0.000 0.000 0.217 44 D C -0.853 175.462 176.300 0.025 0.000 1.159 44 D CA 0.245 54.307 54.000 0.103 0.000 0.828 44 D CB 0.347 41.195 40.800 0.080 0.000 1.039 44 D HN 0.439 nan 8.370 nan 0.000 0.512 45 D N 0.325 120.704 120.400 -0.034 0.000 2.294 45 D HA 0.041 4.681 4.640 -0.000 0.000 0.250 45 D C 1.117 177.326 176.300 -0.152 0.000 1.058 45 D CA -0.265 53.681 54.000 -0.090 0.000 0.950 45 D CB 1.520 42.259 40.800 -0.102 0.000 1.158 45 D HN 0.029 nan 8.370 nan 0.000 0.453 46 E N 0.128 120.266 120.200 -0.103 0.000 2.085 46 E HA -0.114 4.236 4.350 -0.000 0.000 0.194 46 E C 0.477 176.995 176.600 -0.136 0.000 0.994 46 E CA 0.904 57.249 56.400 -0.092 0.000 0.801 46 E CB 0.376 30.046 29.700 -0.050 0.000 0.743 46 E HN 0.324 nan 8.360 nan 0.000 0.453 47 V N -2.142 117.679 119.914 -0.156 0.000 3.040 47 V HA 0.380 4.500 4.120 -0.000 0.000 0.312 47 V C -1.247 174.717 176.094 -0.218 0.000 1.115 47 V CA -1.112 61.099 62.300 -0.149 0.000 0.998 47 V CB 1.126 32.928 31.823 -0.035 0.000 1.042 47 V HN 0.010 nan 8.190 nan 0.000 0.433 48 Y N 1.853 122.126 120.300 -0.044 0.000 2.556 48 Y HA 0.494 5.044 4.550 -0.000 0.000 0.352 48 Y C 0.388 176.270 175.900 -0.032 0.000 1.006 48 Y CA -0.105 57.953 58.100 -0.070 0.000 1.277 48 Y CB 0.432 38.816 38.460 -0.125 0.000 1.136 48 Y HN 0.776 nan 8.280 nan 0.000 0.523 49 D N 4.294 124.762 120.400 0.114 0.000 2.428 49 D HA 0.157 4.797 4.640 -0.000 0.000 0.221 49 D C 0.593 176.952 176.300 0.098 0.000 1.123 49 D CA -0.083 53.966 54.000 0.082 0.000 0.869 49 D CB 0.852 41.681 40.800 0.049 0.000 1.032 49 D HN 0.592 nan 8.370 nan 0.000 0.506 50 L N 2.592 123.872 121.223 0.095 0.000 2.465 50 L HA -0.095 4.245 4.340 -0.000 0.000 0.224 50 L C 2.166 179.107 176.870 0.118 0.000 1.145 50 L CA 0.609 55.510 54.840 0.101 0.000 0.834 50 L CB -0.364 41.737 42.059 0.069 0.000 0.944 50 L HN 0.353 nan 8.230 nan 0.000 0.451 51 S N -1.234 114.524 115.700 0.097 0.000 2.522 51 S HA 0.021 4.491 4.470 -0.000 0.000 0.227 51 S C 0.808 175.477 174.600 0.116 0.000 0.986 51 S CA 0.066 58.327 58.200 0.101 0.000 0.929 51 S CB 0.043 63.284 63.200 0.067 0.000 0.769 51 S HN 0.342 nan 8.310 nan 0.000 0.529 52 K N 0.719 121.175 120.400 0.094 0.000 2.306 52 K HA 0.420 4.740 4.320 -0.000 0.000 0.236 52 K C -0.782 175.786 176.600 -0.053 0.000 1.013 52 K CA -0.757 55.541 56.287 0.018 0.000 0.857 52 K CB 1.431 33.937 32.500 0.010 0.000 1.214 52 K HN 0.172 nan 8.250 nan 0.000 0.449 53 E N 1.748 121.795 120.200 -0.255 0.000 2.313 53 E HA 0.170 4.520 4.350 -0.000 0.000 0.276 53 E C -1.002 175.593 176.600 -0.008 0.000 1.031 53 E CA -0.349 55.848 56.400 -0.339 0.000 0.857 53 E CB 0.620 30.051 29.700 -0.449 0.000 1.040 53 E HN 0.286 nan 8.360 nan 0.000 0.408 54 L N 3.974 125.295 121.223 0.163 0.000 2.322 54 L HA 0.361 4.701 4.340 -0.000 0.000 0.279 54 L C 0.163 177.248 176.870 0.359 0.000 1.036 54 L CA -1.009 54.001 54.840 0.283 0.000 0.807 54 L CB 1.206 43.511 42.059 0.411 0.000 1.226 54 L HN 0.478 nan 8.230 nan 0.000 0.433 55 N N 2.298 121.152 118.700 0.257 0.000 2.499 55 N HA 0.445 5.185 4.740 -0.000 0.000 0.281 55 N C -1.062 174.620 175.510 0.286 0.000 1.098 55 N CA -0.147 52.986 53.050 0.139 0.000 0.979 55 N CB 1.625 40.137 38.487 0.042 0.000 1.121 55 N HN 0.494 nan 8.380 nan 0.000 0.466 56 Y N -1.569 118.788 120.300 0.094 0.000 2.689 56 Y HA 0.574 5.124 4.550 -0.000 0.000 0.333 56 Y C -1.232 174.659 175.900 -0.015 0.000 1.208 56 Y CA -1.255 56.858 58.100 0.022 0.000 1.055 56 Y CB 1.158 39.536 38.460 -0.138 0.000 1.304 56 Y HN 0.153 nan 8.280 nan 0.000 0.455 57 K N 1.284 121.758 120.400 0.122 0.000 2.318 57 K HA 0.627 4.947 4.320 -0.000 0.000 0.249 57 K C -1.210 175.461 176.600 0.118 0.000 0.942 57 K CA -1.030 55.287 56.287 0.050 0.000 0.808 57 K CB 2.317 34.834 32.500 0.028 0.000 1.189 57 K HN 0.652 nan 8.250 nan 0.000 0.428 58 R N 2.602 123.146 120.500 0.072 0.000 2.514 58 R HA 0.529 4.869 4.340 -0.000 0.000 0.301 58 R C -0.315 175.970 176.300 -0.025 0.000 0.962 58 R CA -0.745 55.385 56.100 0.051 0.000 0.882 58 R CB 1.021 31.367 30.300 0.076 0.000 1.143 58 R HN 0.633 nan 8.270 nan 0.000 0.452 59 I N -1.525 118.996 120.570 -0.083 0.000 2.689 59 I HA 0.560 4.730 4.170 -0.000 0.000 0.299 59 I C -1.083 174.982 176.117 -0.086 0.000 1.059 59 I CA -0.996 60.171 61.300 -0.223 0.000 1.055 59 I CB 2.391 39.948 38.000 -0.739 0.000 1.243 59 I HN 0.456 nan 8.210 nan 0.000 0.425 60 K N 7.114 127.491 120.400 -0.038 0.000 2.450 60 K HA 0.524 4.844 4.320 -0.000 0.000 0.257 60 K C -0.540 176.173 176.600 0.188 0.000 0.953 60 K CA -0.755 55.585 56.287 0.089 0.000 0.844 60 K CB 1.551 34.103 32.500 0.087 0.000 1.103 60 K HN 0.804 nan 8.250 nan 0.000 0.429 61 I N 1.338 122.054 120.570 0.242 0.000 2.720 61 I HA 0.167 4.337 4.170 -0.000 0.000 0.287 61 I C 0.343 176.585 176.117 0.207 0.000 1.090 61 I CA -0.393 61.084 61.300 0.296 0.000 1.384 61 I CB 1.295 39.435 38.000 0.233 0.000 1.420 61 I HN 0.644 nan 8.210 nan 0.000 0.575 62 K N 3.265 123.766 120.400 0.168 0.000 2.168 62 K HA 0.145 4.465 4.320 -0.000 0.000 0.201 62 K C 0.763 177.430 176.600 0.111 0.000 1.049 62 K CA 1.409 57.766 56.287 0.116 0.000 0.974 62 K CB -0.033 32.515 32.500 0.081 0.000 0.792 62 K HN 0.729 nan 8.250 nan 0.000 0.463 63 N N -0.902 117.863 118.700 0.108 0.000 2.428 63 N HA 0.001 4.741 4.740 -0.000 0.000 0.249 63 N C -0.599 174.979 175.510 0.113 0.000 1.092 63 N CA 0.131 53.257 53.050 0.127 0.000 0.833 63 N CB 1.221 39.786 38.487 0.129 0.000 1.575 63 N HN 0.067 nan 8.380 nan 0.000 0.476 64 S N -0.321 115.392 115.700 0.022 0.000 2.596 64 S HA 0.640 5.110 4.470 -0.000 0.000 0.270 64 S C -1.578 172.931 174.600 -0.152 0.000 1.155 64 S CA -0.880 57.236 58.200 -0.141 0.000 0.827 64 S CB 1.811 64.817 63.200 -0.323 0.000 1.130 64 S HN 0.120 nan 8.310 nan 0.000 0.467 65 I N 1.045 121.452 120.570 -0.272 0.000 2.656 65 I HA 0.609 4.779 4.170 -0.000 0.000 0.292 65 I C -2.070 173.850 176.117 -0.329 0.000 1.144 65 I CA -1.226 59.908 61.300 -0.278 0.000 1.038 65 I CB 1.845 39.568 38.000 -0.461 0.000 1.244 65 I HN 0.805 nan 8.210 nan 0.000 0.420 66 L N 8.341 129.383 121.223 -0.301 0.000 2.264 66 L HA 0.517 4.856 4.340 -0.000 0.000 0.289 66 L C -1.089 175.571 176.870 -0.351 0.000 1.044 66 L CA -0.230 54.382 54.840 -0.381 0.000 0.807 66 L CB 1.445 43.220 42.059 -0.473 0.000 1.192 66 L HN 0.373 nan 8.230 nan 0.000 0.425 67 V N 5.131 124.837 119.914 -0.347 0.000 2.318 67 V HA 0.299 4.419 4.120 -0.000 0.000 0.271 67 V C -0.093 175.806 176.094 -0.325 0.000 1.030 67 V CA -0.575 61.551 62.300 -0.291 0.000 0.844 67 V CB 0.743 32.422 31.823 -0.240 0.000 1.015 67 V HN 0.845 nan 8.190 nan 0.000 0.460 68 C N 7.151 126.258 119.300 -0.322 0.000 2.405 68 C HA 0.486 4.946 4.460 -0.000 0.000 0.365 68 C C -2.005 172.876 174.990 -0.181 0.000 1.233 68 C CA -1.360 57.433 59.018 -0.375 0.000 2.230 68 C CB 0.902 28.356 27.740 -0.478 0.000 2.443 68 C HN 0.585 nan 8.230 nan 0.000 0.556 69 P HA 0.090 nan 4.420 nan 0.000 0.268 69 P C -0.270 177.086 177.300 0.093 0.000 1.208 69 P CA -0.294 62.815 63.100 0.015 0.000 0.777 69 P CB 0.322 32.089 31.700 0.111 0.000 0.875 70 L N 3.181 124.454 121.223 0.082 0.000 2.485 70 L HA 0.019 4.359 4.340 -0.000 0.000 0.275 70 L C 0.589 177.536 176.870 0.128 0.000 1.207 70 L CA 0.793 55.694 54.840 0.102 0.000 0.855 70 L CB -1.216 40.902 42.059 0.099 0.000 1.114 70 L HN 0.556 nan 8.230 nan 0.000 0.485 71 N N 1.493 120.267 118.700 0.122 0.000 2.850 71 N HA -0.326 4.414 4.740 -0.000 0.000 0.249 71 N C 0.579 176.156 175.510 0.110 0.000 1.060 71 N CA 1.111 54.220 53.050 0.099 0.000 0.825 71 N CB -1.611 36.917 38.487 0.068 0.000 1.132 71 N HN 0.723 nan 8.380 nan 0.000 0.564 72 Y N 1.551 121.880 120.300 0.049 0.000 2.315 72 Y HA -0.145 4.405 4.550 -0.000 0.000 0.288 72 Y C 0.583 176.524 175.900 0.068 0.000 1.154 72 Y CA 1.877 60.017 58.100 0.067 0.000 1.229 72 Y CB 0.155 38.668 38.460 0.087 0.000 0.980 72 Y HN 0.182 nan 8.280 nan 0.000 0.540 73 N N 0.316 119.119 118.700 0.171 0.000 2.643 73 N HA -0.204 4.536 4.740 -0.000 0.000 0.267 73 N C -1.443 174.149 175.510 0.138 0.000 1.158 73 N CA 0.698 53.809 53.050 0.101 0.000 0.684 73 N CB -1.564 36.936 38.487 0.021 0.000 0.879 73 N HN 0.295 nan 8.380 nan 0.000 0.553 74 L N 1.055 122.389 121.223 0.184 0.000 2.313 74 L HA 0.259 4.599 4.340 -0.000 0.000 0.282 74 L C 1.413 178.357 176.870 0.123 0.000 1.092 74 L CA -0.215 54.749 54.840 0.206 0.000 0.831 74 L CB 0.693 42.879 42.059 0.211 0.000 1.159 74 L HN 0.406 nan 8.230 nan 0.000 0.442 75 T N -1.652 112.961 114.554 0.098 0.000 2.881 75 T HA 0.167 4.517 4.350 -0.000 0.000 0.278 75 T C 0.899 175.643 174.700 0.072 0.000 0.982 75 T CA -0.776 61.361 62.100 0.061 0.000 0.989 75 T CB 1.748 70.631 68.868 0.026 0.000 1.058 75 T HN 0.631 nan 8.240 nan 0.000 0.529 76 E N 0.067 120.300 120.200 0.055 0.000 2.085 76 E HA -0.235 4.115 4.350 -0.000 0.000 0.194 76 E C 1.970 178.602 176.600 0.053 0.000 0.994 76 E CA 1.558 57.991 56.400 0.055 0.000 0.801 76 E CB -0.027 29.696 29.700 0.038 0.000 0.743 76 E HN 0.884 nan 8.360 nan 0.000 0.453 77 E N 0.429 120.649 120.200 0.033 0.000 2.051 77 E HA -0.282 4.068 4.350 -0.000 0.000 0.192 77 E C 2.006 178.626 176.600 0.033 0.000 0.991 77 E CA 1.408 57.821 56.400 0.021 0.000 0.799 77 E CB 0.018 29.709 29.700 -0.015 0.000 0.748 77 E HN -0.072 nan 8.360 nan 0.000 0.449 78 K N 0.807 121.219 120.400 0.019 0.000 2.057 78 K HA -0.094 4.226 4.320 -0.000 0.000 0.207 78 K C 1.983 178.664 176.600 0.136 0.000 1.049 78 K CA 1.314 57.601 56.287 0.000 0.000 0.931 78 K CB -0.361 32.161 32.500 0.037 0.000 0.714 78 K HN 0.227 nan 8.250 nan 0.000 0.440 79 I N 0.969 121.656 120.570 0.194 0.000 2.127 79 I HA -0.360 3.810 4.170 -0.000 0.000 0.241 79 I C 1.733 177.962 176.117 0.187 0.000 1.075 79 I CA 1.400 62.842 61.300 0.237 0.000 1.334 79 I CB -0.433 37.662 38.000 0.158 0.000 1.040 79 I HN 0.253 nan 8.210 nan 0.000 0.405 80 N N 0.275 119.048 118.700 0.122 0.000 2.166 80 N HA -0.256 4.484 4.740 -0.000 0.000 0.186 80 N C 1.786 177.356 175.510 0.099 0.000 1.019 80 N CA 1.454 54.556 53.050 0.086 0.000 0.856 80 N CB -0.677 37.845 38.487 0.058 0.000 0.993 80 N HN 0.455 nan 8.380 nan 0.000 0.426 81 Y N 0.798 121.079 120.300 -0.032 0.000 2.128 81 Y HA -0.218 4.332 4.550 -0.000 0.000 0.284 81 Y C 1.958 177.861 175.900 0.006 0.000 1.154 81 Y CA 1.554 59.604 58.100 -0.083 0.000 1.149 81 Y CB -0.580 37.756 38.460 -0.208 0.000 0.976 81 Y HN -0.142 nan 8.280 nan 0.000 0.505 82 F N 0.862 120.796 119.950 -0.026 0.000 2.146 82 F HA -0.092 4.435 4.527 -0.000 0.000 0.298 82 F C 2.312 178.096 175.800 -0.027 0.000 1.096 82 F CA 1.632 59.606 58.000 -0.044 0.000 1.275 82 F CB -0.802 38.258 39.000 0.100 0.000 1.008 82 F HN -0.016 nan 8.300 nan 0.000 0.480 83 K N 0.041 120.544 120.400 0.172 0.000 2.032 83 K HA -0.251 4.069 4.320 -0.000 0.000 0.209 83 K C 2.102 178.698 176.600 -0.007 0.000 1.048 83 K CA 1.863 58.182 56.287 0.053 0.000 0.927 83 K CB -0.334 32.176 32.500 0.016 0.000 0.712 83 K HN 0.310 nan 8.250 nan 0.000 0.441 84 E N 1.246 121.420 120.200 -0.044 0.000 2.047 84 E HA -0.232 4.118 4.350 -0.000 0.000 0.191 84 E C 2.073 178.575 176.600 -0.163 0.000 0.987 84 E CA 1.309 57.657 56.400 -0.086 0.000 0.799 84 E CB 0.108 29.764 29.700 -0.073 0.000 0.752 84 E HN 0.136 nan 8.360 nan 0.000 0.449 85 K N -0.844 119.373 120.400 -0.306 0.000 2.057 85 K HA -0.147 4.173 4.320 -0.000 0.000 0.206 85 K C 1.235 177.504 176.600 -0.551 0.000 1.050 85 K CA 1.505 57.472 56.287 -0.533 0.000 0.935 85 K CB -0.008 31.941 32.500 -0.919 0.000 0.715 85 K HN 0.231 nan 8.250 nan 0.000 0.439 86 Y N -0.730 119.525 120.300 -0.075 0.000 2.481 86 Y HA 0.175 4.725 4.550 -0.000 0.000 0.247 86 Y C 0.212 176.086 175.900 -0.044 0.000 1.151 86 Y CA -0.273 57.798 58.100 -0.049 0.000 1.238 86 Y CB 0.613 39.035 38.460 -0.064 0.000 1.179 86 Y HN 0.160 nan 8.280 nan 0.000 0.524 87 N N 0.713 119.440 118.700 0.044 0.000 2.735 87 N HA -0.165 4.575 4.740 -0.000 0.000 0.248 87 N C -0.761 174.757 175.510 0.013 0.000 1.083 87 N CA 0.740 53.801 53.050 0.019 0.000 0.703 87 N CB -1.296 37.206 38.487 0.026 0.000 1.005 87 N HN 0.187 nan 8.380 nan 0.000 0.550 88 V N -3.319 116.594 119.914 -0.002 0.000 2.863 88 V HA 0.511 4.631 4.120 -0.000 0.000 0.307 88 V C 1.287 177.325 176.094 -0.093 0.000 1.061 88 V CA -0.212 62.052 62.300 -0.060 0.000 1.024 88 V CB 1.645 33.404 31.823 -0.106 0.000 1.049 88 V HN 0.025 nan 8.190 nan 0.000 0.471 89 D N 0.301 120.629 120.400 -0.119 0.000 2.183 89 D HA 0.111 4.751 4.640 -0.000 0.000 0.205 89 D C -0.157 175.796 176.300 -0.578 0.000 0.962 89 D CA 1.783 55.620 54.000 -0.272 0.000 0.849 89 D CB 0.038 40.762 40.800 -0.128 0.000 0.978 89 D HN 0.700 nan 8.370 nan 0.000 0.488 90 Y N -0.764 119.478 120.300 -0.097 0.000 2.553 90 Y HA 0.468 5.018 4.550 -0.000 0.000 0.347 90 Y C -0.384 175.437 175.900 -0.131 0.000 1.019 90 Y CA -1.120 56.920 58.100 -0.099 0.000 1.032 90 Y CB 2.234 40.618 38.460 -0.126 0.000 1.284 90 Y HN -0.426 nan 8.280 nan 0.000 0.466 91 V N 3.456 123.409 119.914 0.064 0.000 2.531 91 V HA 0.763 4.883 4.120 -0.000 0.000 0.301 91 V C -0.661 175.436 176.094 0.005 0.000 1.034 91 V CA -0.823 61.468 62.300 -0.015 0.000 0.865 91 V CB 1.479 33.330 31.823 0.046 0.000 0.995 91 V HN 0.646 nan 8.190 nan 0.000 0.424 92 V N 1.510 121.384 119.914 -0.068 0.000 3.102 92 V HA 0.850 4.970 4.120 -0.000 0.000 0.312 92 V C -0.856 175.199 176.094 -0.066 0.000 1.135 92 V CA -0.733 61.540 62.300 -0.045 0.000 1.022 92 V CB 2.191 33.971 31.823 -0.072 0.000 1.056 92 V HN 0.955 nan 8.190 nan 0.000 0.436 93 E N 0.918 121.108 120.200 -0.016 0.000 2.248 93 E HA 0.627 4.977 4.350 -0.000 0.000 0.267 93 E C 0.287 176.895 176.600 0.014 0.000 0.877 93 E CA 0.294 56.696 56.400 0.003 0.000 0.759 93 E CB 1.749 31.489 29.700 0.067 0.000 1.182 93 E HN 1.953 nan 8.360 nan 0.000 0.418 94 G N 2.760 111.559 108.800 -0.000 0.000 2.528 94 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.262 94 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.262 94 G C 0.276 175.171 174.900 -0.008 0.000 1.200 94 G CA -0.420 44.688 45.100 0.013 0.000 0.951 94 G HN 0.902 nan 8.290 nan 0.000 0.566 95 G N -0.863 107.968 108.800 0.052 0.000 2.370 95 G HA2 0.628 4.588 3.960 -0.000 0.000 0.272 95 G HA3 0.628 4.588 3.960 -0.000 0.000 0.272 95 G C -0.498 174.449 174.900 0.078 0.000 1.208 95 G CA 0.741 45.877 45.100 0.061 0.000 0.856 95 G HN 1.652 nan 8.290 nan 0.000 0.500 96 V N 4.427 124.366 119.914 0.041 0.000 2.656 96 V HA 0.539 4.659 4.120 -0.000 0.000 0.307 96 V C -0.261 175.877 176.094 0.074 0.000 1.051 96 V CA -0.989 61.345 62.300 0.056 0.000 0.893 96 V CB 1.686 33.517 31.823 0.012 0.000 0.999 96 V HN 0.624 nan 8.190 nan 0.000 0.426 97 L N 6.464 127.711 121.223 0.040 0.000 2.326 97 L HA 0.733 5.073 4.340 -0.000 0.000 0.278 97 L C 0.842 177.699 176.870 -0.022 0.000 1.092 97 L CA 0.256 55.081 54.840 -0.024 0.000 0.810 97 L CB 1.225 43.209 42.059 -0.125 0.000 1.153 97 L HN 0.802 nan 8.230 nan 0.000 0.439 98 G N 0.912 109.637 108.800 -0.125 0.000 3.140 98 G HA2 0.628 4.588 3.960 -0.000 0.000 0.271 98 G HA3 0.628 4.588 3.960 -0.000 0.000 0.271 98 G C -1.300 173.385 174.900 -0.358 0.000 1.370 98 G CA -0.292 44.567 45.100 -0.402 0.000 1.014 98 G HN 0.426 nan 8.290 nan 0.000 0.541 99 T N -0.935 113.379 114.554 -0.400 0.000 2.923 99 T HA 0.581 4.931 4.350 -0.000 0.000 0.311 99 T C 0.224 174.804 174.700 -0.199 0.000 1.183 99 T CA 0.027 61.971 62.100 -0.260 0.000 1.020 99 T CB 1.107 69.852 68.868 -0.206 0.000 1.165 99 T HN 1.019 nan 8.240 nan 0.000 0.482 100 T N 2.505 116.973 114.554 -0.144 0.000 2.900 100 T HA 0.236 4.586 4.350 -0.000 0.000 0.307 100 T C 1.365 176.063 174.700 -0.003 0.000 1.065 100 T CA -0.511 61.557 62.100 -0.053 0.000 1.105 100 T CB 0.455 69.318 68.868 -0.008 0.000 0.979 100 T HN 0.574 nan 8.240 nan 0.000 0.544 101 N N 0.974 119.701 118.700 0.045 0.000 2.188 101 N HA -0.055 4.685 4.740 -0.000 0.000 0.184 101 N C 0.175 175.762 175.510 0.129 0.000 1.018 101 N CA 0.831 53.929 53.050 0.080 0.000 0.858 101 N CB -0.295 38.254 38.487 0.105 0.000 0.989 101 N HN 0.710 nan 8.380 nan 0.000 0.426 102 E N 0.274 120.573 120.200 0.164 0.000 2.324 102 E HA 0.010 4.360 4.350 -0.000 0.000 0.271 102 E C -0.677 176.041 176.600 0.197 0.000 1.028 102 E CA 0.008 56.535 56.400 0.211 0.000 0.890 102 E CB 0.224 30.089 29.700 0.276 0.000 1.004 102 E HN 0.214 nan 8.360 nan 0.000 0.431 103 Y N 4.428 124.778 120.300 0.083 0.000 2.320 103 Y HA 0.424 4.974 4.550 0.000 0.000 0.334 103 Y C -0.372 175.560 175.900 0.053 0.000 1.055 103 Y CA -0.911 57.221 58.100 0.053 0.000 1.143 103 Y CB 0.452 38.929 38.460 0.030 0.000 1.193 103 Y HN 0.534 nan 8.280 nan 0.000 0.477 104 I N 2.687 123.048 120.570 -0.349 0.000 2.785 104 I HA 0.642 4.812 4.170 -0.000 0.000 0.302 104 I C -1.593 174.280 176.117 -0.407 0.000 1.069 104 I CA -0.857 60.326 61.300 -0.194 0.000 1.045 104 I CB 2.526 40.536 38.000 0.017 0.000 1.236 104 I HN 0.584 nan 8.210 nan 0.000 0.429 105 E N 5.747 125.850 120.200 -0.161 0.000 2.246 105 E HA 0.549 4.899 4.350 -0.000 0.000 0.266 105 E C -1.474 175.098 176.600 -0.046 0.000 0.880 105 E CA -0.732 55.580 56.400 -0.147 0.000 0.762 105 E CB 2.874 32.542 29.700 -0.052 0.000 1.180 105 E HN 0.531 nan 8.360 nan 0.000 0.416 106 L N 4.228 125.433 121.223 -0.030 0.000 2.317 106 L HA 0.501 4.841 4.340 -0.000 0.000 0.281 106 L C -2.115 174.763 176.870 0.014 0.000 1.024 106 L CA -2.130 52.717 54.840 0.011 0.000 0.810 106 L CB 1.484 43.561 42.059 0.030 0.000 1.240 106 L HN 0.272 nan 8.230 nan 0.000 0.427 107 P HA 0.125 nan 4.420 nan 0.000 0.274 107 P C -0.445 176.882 177.300 0.044 0.000 1.256 107 P CA -0.456 62.669 63.100 0.042 0.000 0.795 107 P CB 0.805 32.548 31.700 0.071 0.000 1.038 108 N N 0.279 119.009 118.700 0.049 0.000 2.609 108 N HA -0.104 4.636 4.740 -0.000 0.000 0.190 108 N C 0.681 176.226 175.510 0.057 0.000 1.157 108 N CA 0.834 53.916 53.050 0.054 0.000 0.918 108 N CB -0.506 38.011 38.487 0.051 0.000 0.978 108 N HN 0.526 nan 8.380 nan 0.000 0.448 109 D N -1.214 119.221 120.400 0.058 0.000 2.527 109 D HA 0.047 4.687 4.640 -0.000 0.000 0.224 109 D C -0.140 176.184 176.300 0.039 0.000 1.217 109 D CA -0.075 53.961 54.000 0.061 0.000 0.819 109 D CB 0.568 41.414 40.800 0.076 0.000 1.061 109 D HN -0.068 nan 8.370 nan 0.000 0.515 110 I N 0.685 121.265 120.570 0.016 0.000 2.545 110 I HA 0.400 4.570 4.170 -0.000 0.000 0.292 110 I C -0.250 175.853 176.117 -0.023 0.000 1.040 110 I CA -0.641 60.645 61.300 -0.024 0.000 1.068 110 I CB 1.805 39.749 38.000 -0.093 0.000 1.251 110 I HN -0.148 nan 8.210 nan 0.000 0.424 111 S N 2.974 118.646 115.700 -0.047 0.000 2.600 111 S HA 0.938 5.408 4.470 -0.000 0.000 0.300 111 S C -0.696 173.703 174.600 -0.335 0.000 1.087 111 S CA -0.448 57.614 58.200 -0.229 0.000 0.965 111 S CB 2.308 65.451 63.200 -0.095 0.000 1.089 111 S HN 0.781 nan 8.310 nan 0.000 0.496 112 A N 1.669 124.058 122.820 -0.717 0.000 2.475 112 A HA 0.754 5.074 4.320 -0.000 0.000 0.301 112 A C -1.386 175.739 177.584 -0.765 0.000 1.059 112 A CA -0.604 51.052 52.037 -0.634 0.000 0.710 112 A CB 1.756 20.393 19.000 -0.606 0.000 1.288 112 A HN 0.575 nan 8.150 nan 0.000 0.408 113 Q N 0.611 120.195 119.800 -0.359 0.000 2.307 113 Q HA 0.506 4.846 4.340 -0.000 0.000 0.262 113 Q C -1.553 174.320 176.000 -0.212 0.000 0.961 113 Q CA -0.387 55.338 55.803 -0.130 0.000 0.882 113 Q CB 0.925 29.748 28.738 0.141 0.000 1.264 113 Q HN 0.681 nan 8.270 nan 0.000 0.446 114 Y N 3.320 123.441 120.300 -0.297 0.000 2.359 114 Y HA 0.453 5.003 4.550 -0.000 0.000 0.334 114 Y C -0.746 175.050 175.900 -0.173 0.000 1.058 114 Y CA 0.076 58.026 58.100 -0.250 0.000 1.244 114 Y CB 0.923 39.228 38.460 -0.258 0.000 1.187 114 Y HN 0.682 nan 8.280 nan 0.000 0.510 115 Q N 3.748 123.030 119.800 -0.863 0.000 2.389 115 Q HA 0.566 4.906 4.340 -0.000 0.000 0.277 115 Q C -0.664 174.887 176.000 -0.748 0.000 1.082 115 Q CA -0.572 54.921 55.803 -0.517 0.000 0.810 115 Q CB 2.039 30.640 28.738 -0.227 0.000 1.374 115 Q HN 0.956 nan 8.270 nan 0.000 0.422 116 G N 1.991 110.591 108.800 -0.334 0.000 2.544 116 G HA2 0.282 4.242 3.960 -0.000 0.000 0.242 116 G HA3 0.282 4.242 3.960 -0.000 0.000 0.242 116 G C -0.628 174.161 174.900 -0.184 0.000 1.247 116 G CA -0.436 44.537 45.100 -0.211 0.000 0.840 116 G HN 0.599 nan 8.290 nan 0.000 0.578 117 R N 0.412 120.823 120.500 -0.148 0.000 2.590 117 R HA 0.082 4.422 4.340 -0.000 0.000 0.274 117 R C 2.006 178.242 176.300 -0.107 0.000 1.061 117 R CA 0.527 56.551 56.100 -0.127 0.000 1.081 117 R CB 0.843 31.073 30.300 -0.117 0.000 0.984 117 R HN 0.712 nan 8.270 nan 0.000 0.448 118 S N 1.011 116.650 115.700 -0.102 0.000 2.419 118 S HA -0.171 4.299 4.470 -0.000 0.000 0.235 118 S C 1.700 176.236 174.600 -0.106 0.000 1.019 118 S CA 1.616 59.756 58.200 -0.100 0.000 0.982 118 S CB -0.007 63.142 63.200 -0.086 0.000 0.789 118 S HN 0.565 nan 8.310 nan 0.000 0.490 119 S N 1.308 116.951 115.700 -0.094 0.000 2.399 119 S HA 0.120 4.590 4.470 -0.000 0.000 0.231 119 S C 1.655 176.198 174.600 -0.094 0.000 1.022 119 S CA 1.351 59.498 58.200 -0.088 0.000 0.983 119 S CB -0.414 62.742 63.200 -0.073 0.000 0.803 119 S HN 0.524 nan 8.310 nan 0.000 0.480 120 L N 0.250 121.418 121.223 -0.091 0.000 2.127 120 L HA 0.116 4.456 4.340 -0.000 0.000 0.203 120 L C 2.704 179.504 176.870 -0.117 0.000 1.080 120 L CA 0.897 55.687 54.840 -0.083 0.000 0.768 120 L CB -0.852 41.174 42.059 -0.054 0.000 0.924 120 L HN 0.367 nan 8.230 nan 0.000 0.444 121 G N -0.040 108.684 108.800 -0.128 0.000 2.442 121 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.219 121 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.219 121 G C 1.683 176.386 174.900 -0.327 0.000 1.141 121 G CA 0.545 45.547 45.100 -0.164 0.000 0.763 121 G HN 0.265 nan 8.290 nan 0.000 0.554 122 R N -0.232 120.085 120.500 -0.305 0.000 2.285 122 R HA 0.033 4.373 4.340 -0.000 0.000 0.213 122 R C 1.954 177.941 176.300 -0.521 0.000 1.068 122 R CA 0.980 56.836 56.100 -0.406 0.000 1.004 122 R CB -0.015 30.157 30.300 -0.215 0.000 0.873 122 R HN 0.467 nan 8.270 nan 0.000 0.467 123 V N -3.430 116.264 119.914 -0.365 0.000 3.271 123 V HA 0.249 4.369 4.120 -0.000 0.000 0.327 123 V C -0.226 175.864 176.094 -0.008 0.000 1.389 123 V CA -0.450 61.750 62.300 -0.168 0.000 1.156 123 V CB -0.858 30.942 31.823 -0.037 0.000 1.103 123 V HN 0.241 nan 8.190 nan 0.000 0.453 124 F N -1.190 118.778 119.950 0.031 0.000 3.074 124 F HA -0.153 4.374 4.527 -0.000 0.000 0.289 124 F C 0.278 176.113 175.800 0.058 0.000 0.863 124 F CA 0.475 58.525 58.000 0.084 0.000 1.121 124 F CB -1.357 37.715 39.000 0.119 0.000 1.169 124 F HN 0.344 nan 8.300 nan 0.000 0.570 125 L N 2.256 123.510 121.223 0.052 0.000 2.287 125 L HA 0.595 4.935 4.340 -0.000 0.000 0.287 125 L C 0.377 177.239 176.870 -0.013 0.000 1.022 125 L CA 0.248 55.076 54.840 -0.020 0.000 0.814 125 L CB 1.244 43.273 42.059 -0.050 0.000 1.217 125 L HN 0.258 nan 8.230 nan 0.000 0.420 126 T N 0.858 115.392 114.554 -0.033 0.000 2.929 126 T HA 0.531 4.881 4.350 -0.000 0.000 0.284 126 T C 0.705 175.394 174.700 -0.018 0.000 1.014 126 T CA -0.147 61.948 62.100 -0.009 0.000 1.051 126 T CB 1.458 70.365 68.868 0.064 0.000 1.028 126 T HN 0.645 nan 8.240 nan 0.000 0.485 127 S N -0.696 115.030 115.700 0.043 0.000 2.733 127 S HA 0.209 4.679 4.470 -0.000 0.000 0.247 127 S C 0.274 174.989 174.600 0.192 0.000 1.043 127 S CA -0.675 57.600 58.200 0.126 0.000 1.066 127 S CB -0.456 62.885 63.200 0.236 0.000 1.045 127 S HN 1.123 nan 8.310 nan 0.000 0.586 128 H N -0.108 119.043 119.070 0.135 0.000 3.012 128 H HA 0.544 5.099 4.556 -0.000 0.000 0.367 128 H C -1.804 173.569 175.328 0.074 0.000 1.211 128 H CA -0.854 55.238 56.048 0.074 0.000 1.139 128 H CB 0.977 30.809 29.762 0.117 0.000 1.838 128 H HN -0.098 nan 8.280 nan 0.000 0.550 129 Q N 2.377 122.242 119.800 0.108 0.000 2.506 129 Q HA 0.139 4.478 4.340 -0.000 0.000 0.242 129 Q C -0.012 176.064 176.000 0.128 0.000 1.060 129 Q CA 0.084 55.928 55.803 0.068 0.000 0.826 129 Q CB 0.808 29.577 28.738 0.051 0.000 1.169 129 Q HN 0.906 nan 8.270 nan 0.000 0.521 130 T N -0.359 114.286 114.554 0.152 0.000 3.213 130 T HA -0.159 4.191 4.350 -0.000 0.000 0.427 130 T C 0.306 175.121 174.700 0.191 0.000 0.772 130 T CA 0.978 63.196 62.100 0.198 0.000 2.150 130 T CB -1.109 67.808 68.868 0.081 0.000 1.655 130 T HN 0.644 nan 8.240 nan 0.000 0.584 131 A N 1.056 124.057 122.820 0.302 0.000 3.069 131 A HA 0.951 5.271 4.320 -0.000 0.000 0.173 131 A C 1.885 179.348 177.584 -0.203 0.000 0.939 131 A CA 0.608 52.677 52.037 0.054 0.000 1.472 131 A CB -0.500 18.513 19.000 0.022 0.000 2.157 131 A HN 2.060 nan 8.150 nan 0.000 0.821 132 G N -1.807 106.807 108.800 -0.310 0.000 2.238 132 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.270 132 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.270 132 G C 0.389 175.182 174.900 -0.178 0.000 0.977 132 G CA 0.793 45.673 45.100 -0.368 0.000 0.639 132 G HN 1.123 nan 8.290 nan 0.000 0.544 133 W N 2.007 123.134 121.300 -0.289 0.000 2.356 133 W HA 0.487 5.147 4.660 0.000 0.000 0.311 133 W C -0.502 175.830 176.519 -0.312 0.000 1.328 133 W CA -0.578 56.621 57.345 -0.243 0.000 1.251 133 W CB 0.202 29.557 29.460 -0.175 0.000 1.280 133 W HN 0.016 nan 8.180 nan 0.000 0.524 134 I N 6.410 126.327 120.570 -1.088 0.000 2.330 134 I HA 0.110 4.280 4.170 -0.000 0.000 0.289 134 I C 0.362 175.868 176.117 -1.018 0.000 1.001 134 I CA -0.816 59.902 61.300 -0.970 0.000 1.193 134 I CB 0.494 38.042 38.000 -0.754 0.000 1.345 134 I HN 0.287 nan 8.210 nan 0.000 0.461 135 D N 4.764 124.759 120.400 -0.676 0.000 2.399 135 D HA 0.193 4.833 4.640 -0.000 0.000 0.241 135 D C 0.526 176.744 176.300 -0.138 0.000 1.133 135 D CA -0.013 53.807 54.000 -0.300 0.000 0.890 135 D CB 1.665 42.438 40.800 -0.046 0.000 1.201 135 D HN 0.635 nan 8.370 nan 0.000 0.432 136 A N 1.238 124.033 122.820 -0.040 0.000 2.580 136 A HA 0.347 4.667 4.320 -0.000 0.000 0.244 136 A C 1.423 179.064 177.584 0.095 0.000 1.045 136 A CA 0.797 52.853 52.037 0.032 0.000 0.761 136 A CB -0.298 18.741 19.000 0.065 0.000 0.962 136 A HN 0.854 nan 8.150 nan 0.000 0.512 137 G N 1.242 110.091 108.800 0.082 0.000 2.176 137 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.232 137 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.232 137 G C 0.101 175.065 174.900 0.106 0.000 0.986 137 G CA 0.197 45.352 45.100 0.093 0.000 0.643 137 G HN 1.605 nan 8.290 nan 0.000 0.522 138 F N 2.369 122.290 119.950 -0.048 0.000 2.484 138 F HA 0.625 5.152 4.527 0.000 0.000 0.360 138 F C 0.438 176.117 175.800 -0.202 0.000 1.101 138 F CA -0.175 57.758 58.000 -0.112 0.000 1.251 138 F CB 0.643 39.451 39.000 -0.320 0.000 1.132 138 F HN 0.028 nan 8.300 nan 0.000 0.570 139 K N 4.708 124.382 120.400 -1.211 0.000 2.426 139 K HA 0.750 5.070 4.320 -0.000 0.000 0.254 139 K C -0.437 175.067 176.600 -1.827 0.000 0.936 139 K CA -0.787 54.721 56.287 -1.299 0.000 0.801 139 K CB 1.765 33.727 32.500 -0.896 0.000 1.139 139 K HN 0.983 nan 8.250 nan 0.000 0.424 140 G N 1.768 109.567 108.800 -1.668 0.000 2.337 140 G HA2 0.013 3.973 3.960 -0.000 0.000 0.298 140 G HA3 0.013 3.973 3.960 -0.000 0.000 0.298 140 G C -1.449 173.197 174.900 -0.423 0.000 1.335 140 G CA -1.049 43.487 45.100 -0.941 0.000 0.875 140 G HN 0.356 nan 8.290 nan 0.000 0.579 141 K N -0.787 119.603 120.400 -0.017 0.000 2.149 141 K HA 0.494 4.814 4.320 -0.000 0.000 0.245 141 K C -0.180 176.464 176.600 0.073 0.000 1.024 141 K CA -0.085 56.241 56.287 0.064 0.000 0.899 141 K CB 0.857 33.409 32.500 0.087 0.000 1.038 141 K HN 0.334 nan 8.250 nan 0.000 0.496 142 I N 1.105 121.653 120.570 -0.037 0.000 2.354 142 I HA 0.082 4.252 4.170 -0.000 0.000 0.292 142 I C 0.025 175.990 176.117 -0.253 0.000 0.989 142 I CA -0.374 60.815 61.300 -0.184 0.000 1.188 142 I CB 1.843 39.680 38.000 -0.271 0.000 1.342 142 I HN 0.423 nan 8.210 nan 0.000 0.457 143 T N 7.554 121.940 114.554 -0.280 0.000 2.761 143 T HA 0.418 4.768 4.350 -0.000 0.000 0.296 143 T C -0.004 174.504 174.700 -0.321 0.000 0.934 143 T CA -0.243 61.691 62.100 -0.276 0.000 1.091 143 T CB 0.094 68.801 68.868 -0.269 0.000 0.896 143 T HN 0.253 nan 8.240 nan 0.000 0.515 144 L N 2.758 123.808 121.223 -0.288 0.000 2.307 144 L HA 0.673 5.013 4.340 -0.000 0.000 0.282 144 L C 0.427 177.220 176.870 -0.128 0.000 1.051 144 L CA -1.086 53.602 54.840 -0.253 0.000 0.804 144 L CB 1.147 43.062 42.059 -0.239 0.000 1.197 144 L HN 0.586 nan 8.230 nan 0.000 0.431 145 A N 5.452 128.232 122.820 -0.066 0.000 2.322 145 A HA 0.680 5.000 4.320 -0.000 0.000 0.327 145 A C -0.462 177.118 177.584 -0.007 0.000 1.394 145 A CA -0.350 51.675 52.037 -0.020 0.000 0.921 145 A CB -0.015 18.981 19.000 -0.007 0.000 1.153 145 A HN 0.659 nan 8.150 nan 0.000 0.523 146 I N 2.904 123.469 120.570 -0.009 0.000 2.354 146 I HA 0.468 4.638 4.170 -0.000 0.000 0.292 146 I C -0.711 175.339 176.117 -0.113 0.000 0.989 146 I CA -0.626 60.650 61.300 -0.040 0.000 1.188 146 I CB 1.837 39.837 38.000 -0.000 0.000 1.342 146 I HN 0.282 nan 8.210 nan 0.000 0.457 147 V N 5.304 125.078 119.914 -0.233 0.000 2.686 147 V HA 0.596 4.716 4.120 -0.000 0.000 0.306 147 V C -0.003 175.702 176.094 -0.648 0.000 1.065 147 V CA -0.733 61.293 62.300 -0.455 0.000 0.894 147 V CB 1.847 33.288 31.823 -0.637 0.000 1.004 147 V HN 0.805 nan 8.190 nan 0.000 0.424 148 A N 3.338 125.858 122.820 -0.501 0.000 2.328 148 A HA 0.801 5.121 4.320 -0.000 0.000 0.284 148 A C -0.275 177.081 177.584 -0.379 0.000 1.160 148 A CA -0.012 51.808 52.037 -0.362 0.000 0.818 148 A CB 0.173 19.048 19.000 -0.209 0.000 1.087 148 A HN 0.731 nan 8.150 nan 0.000 0.504 149 F N 0.429 120.418 119.950 0.066 0.000 2.706 149 F HA 0.186 4.713 4.527 -0.000 0.000 0.313 149 F C 1.230 177.017 175.800 -0.022 0.000 1.096 149 F CA 0.205 58.230 58.000 0.043 0.000 1.219 149 F CB 0.550 39.591 39.000 0.068 0.000 1.051 149 F HN 0.674 nan 8.300 nan 0.000 0.568 150 D N -0.971 119.506 120.400 0.128 0.000 3.165 150 D HA 0.173 4.813 4.640 -0.000 0.000 0.264 150 D C 0.339 176.671 176.300 0.053 0.000 1.363 150 D CA 0.845 54.838 54.000 -0.012 0.000 1.166 150 D CB 0.848 41.548 40.800 -0.166 0.000 1.291 150 D HN -0.255 nan 8.370 nan 0.000 0.390 151 K N 0.044 120.480 120.400 0.061 0.000 2.509 151 K HA 0.468 4.788 4.320 -0.000 0.000 0.266 151 K C -2.752 173.794 176.600 -0.090 0.000 0.987 151 K CA -1.918 54.392 56.287 0.039 0.000 0.868 151 K CB 1.470 34.003 32.500 0.055 0.000 1.421 151 K HN -0.086 nan 8.250 nan 0.000 0.444 152 P HA 0.077 nan 4.420 nan 0.000 0.266 152 P C -0.813 176.292 177.300 -0.324 0.000 1.195 152 P CA -0.253 62.604 63.100 -0.405 0.000 0.768 152 P CB 0.475 31.743 31.700 -0.720 0.000 0.838 153 V N 4.511 124.239 119.914 -0.311 0.000 2.540 153 V HA 0.353 4.473 4.120 -0.000 0.000 0.302 153 V C 0.272 176.178 176.094 -0.314 0.000 1.035 153 V CA -0.624 61.524 62.300 -0.254 0.000 0.873 153 V CB 1.716 33.441 31.823 -0.163 0.000 0.992 153 V HN 0.374 nan 8.190 nan 0.000 0.428 154 I N 5.609 125.989 120.570 -0.318 0.000 2.352 154 I HA 0.343 4.513 4.170 -0.000 0.000 0.290 154 I C -0.440 175.449 176.117 -0.380 0.000 1.036 154 I CA -0.017 61.040 61.300 -0.405 0.000 1.336 154 I CB 0.681 38.408 38.000 -0.456 0.000 1.407 154 I HN 0.338 nan 8.210 nan 0.000 0.497 155 L N 7.100 128.091 121.223 -0.388 0.000 2.317 155 L HA 0.471 4.811 4.340 -0.000 0.000 0.281 155 L C -0.985 175.676 176.870 -0.349 0.000 1.024 155 L CA -0.768 53.925 54.840 -0.247 0.000 0.810 155 L CB 1.278 43.266 42.059 -0.118 0.000 1.240 155 L HN 0.404 nan 8.230 nan 0.000 0.427 156 Y N 1.703 122.004 120.300 0.002 0.000 2.360 156 Y HA 0.270 4.820 4.550 -0.000 0.000 0.337 156 Y C 0.439 176.376 175.900 0.061 0.000 1.039 156 Y CA -0.747 57.368 58.100 0.024 0.000 1.109 156 Y CB 1.277 39.744 38.460 0.011 0.000 1.201 156 Y HN 0.407 nan 8.280 nan 0.000 0.458 157 K N 3.020 123.550 120.400 0.217 0.000 2.530 157 K HA -0.195 4.125 4.320 -0.000 0.000 0.280 157 K C 0.062 176.753 176.600 0.152 0.000 1.004 157 K CA 0.813 57.210 56.287 0.183 0.000 1.071 157 K CB 0.086 32.684 32.500 0.162 0.000 0.876 157 K HN 0.956 nan 8.250 nan 0.000 0.487 158 N N 0.664 119.435 118.700 0.118 0.000 2.936 158 N HA -0.238 4.502 4.740 -0.000 0.000 0.236 158 N C -0.213 175.340 175.510 0.071 0.000 0.930 158 N CA 1.501 54.608 53.050 0.095 0.000 0.966 158 N CB -1.112 37.434 38.487 0.098 0.000 1.090 158 N HN 0.847 nan 8.380 nan 0.000 0.592 159 Q N 0.576 120.423 119.800 0.077 0.000 2.454 159 Q HA 0.277 4.617 4.340 -0.000 0.000 0.247 159 Q C -0.223 175.754 176.000 -0.038 0.000 1.028 159 Q CA -0.121 55.700 55.803 0.029 0.000 0.910 159 Q CB 0.755 29.544 28.738 0.085 0.000 1.276 159 Q HN 0.150 nan 8.270 nan 0.000 0.489 160 R N 1.803 122.226 120.500 -0.129 0.000 2.248 160 R HA 0.193 4.533 4.340 -0.000 0.000 0.328 160 R C 0.178 176.412 176.300 -0.110 0.000 1.067 160 R CA -0.002 55.969 56.100 -0.215 0.000 0.924 160 R CB 0.480 30.545 30.300 -0.391 0.000 1.013 160 R HN 0.787 nan 8.270 nan 0.000 0.454 161 I N 0.833 121.369 120.570 -0.057 0.000 3.718 161 I HA 0.294 4.464 4.170 -0.000 0.000 0.297 161 I C 0.646 176.781 176.117 0.030 0.000 1.220 161 I CA 0.519 61.829 61.300 0.017 0.000 1.381 161 I CB 0.883 38.926 38.000 0.073 0.000 1.238 161 I HN 0.662 nan 8.210 nan 0.000 0.448 162 G N 0.352 109.165 108.800 0.021 0.000 2.650 162 G HA2 0.517 4.477 3.960 -0.000 0.000 0.310 162 G HA3 0.517 4.477 3.960 -0.000 0.000 0.310 162 G C -1.898 172.892 174.900 -0.184 0.000 1.270 162 G CA -0.357 44.656 45.100 -0.146 0.000 0.810 162 G HN 0.217 nan 8.290 nan 0.000 0.493 163 Q N -0.565 119.019 119.800 -0.361 0.000 2.340 163 Q HA 0.592 4.932 4.340 -0.000 0.000 0.276 163 Q C -1.788 174.055 176.000 -0.261 0.000 1.048 163 Q CA -0.854 54.811 55.803 -0.230 0.000 0.832 163 Q CB 2.188 30.807 28.738 -0.198 0.000 1.373 163 Q HN 0.457 nan 8.270 nan 0.000 0.409 164 L N 3.142 124.270 121.223 -0.158 0.000 2.276 164 L HA 0.501 4.841 4.340 -0.000 0.000 0.286 164 L C -0.454 176.116 176.870 -0.500 0.000 1.061 164 L CA -0.636 53.967 54.840 -0.396 0.000 0.807 164 L CB 0.891 42.608 42.059 -0.569 0.000 1.177 164 L HN 0.593 nan 8.230 nan 0.000 0.429 165 I N 3.804 124.086 120.570 -0.480 0.000 2.390 165 I HA 0.294 4.464 4.170 -0.000 0.000 0.283 165 I C -0.494 175.451 176.117 -0.288 0.000 1.016 165 I CA -0.179 60.973 61.300 -0.247 0.000 1.151 165 I CB 0.591 38.519 38.000 -0.120 0.000 1.293 165 I HN 0.308 nan 8.210 nan 0.000 0.458 166 F N 3.855 123.777 119.950 -0.047 0.000 2.377 166 F HA 0.607 5.134 4.527 -0.000 0.000 0.328 166 F C 0.800 176.557 175.800 -0.072 0.000 1.094 166 F CA -0.476 57.466 58.000 -0.097 0.000 1.093 166 F CB 1.495 40.411 39.000 -0.140 0.000 1.214 166 F HN 0.401 nan 8.300 nan 0.000 0.518 167 S N 1.172 116.938 115.700 0.110 0.000 2.540 167 S HA 0.458 4.928 4.470 -0.000 0.000 0.275 167 S C -1.268 173.359 174.600 0.046 0.000 1.123 167 S CA -1.264 56.985 58.200 0.082 0.000 0.907 167 S CB 1.831 65.112 63.200 0.135 0.000 1.081 167 S HN 0.493 nan 8.310 nan 0.000 0.476 168 K N 2.141 122.560 120.400 0.031 0.000 2.298 168 K HA 0.347 4.667 4.320 -0.000 0.000 0.280 168 K C -0.250 176.386 176.600 0.060 0.000 1.032 168 K CA -0.323 55.980 56.287 0.027 0.000 0.958 168 K CB 0.536 33.056 32.500 0.034 0.000 0.978 168 K HN 0.656 nan 8.250 nan 0.000 0.472 169 L N 4.174 125.435 121.223 0.064 0.000 2.417 169 L HA 0.021 4.361 4.340 -0.000 0.000 0.268 169 L C 1.888 178.793 176.870 0.059 0.000 1.158 169 L CA -0.406 54.478 54.840 0.073 0.000 0.819 169 L CB 0.251 42.356 42.059 0.078 0.000 1.112 169 L HN 0.545 nan 8.230 nan 0.000 0.458 170 L N 1.918 123.173 121.223 0.054 0.000 1.989 170 L HA -0.093 4.246 4.340 -0.000 0.000 0.211 170 L C 0.859 177.754 176.870 0.041 0.000 1.071 170 L CA 1.682 56.548 54.840 0.043 0.000 0.749 170 L CB -0.020 42.061 42.059 0.036 0.000 0.890 170 L HN 0.699 nan 8.230 nan 0.000 0.431 171 S N -0.498 115.228 115.700 0.044 0.000 2.599 171 S HA 0.625 5.095 4.470 -0.000 0.000 0.287 171 S C -2.624 172.006 174.600 0.049 0.000 1.105 171 S CA -1.123 57.102 58.200 0.041 0.000 0.899 171 S CB 1.739 64.960 63.200 0.035 0.000 1.100 171 S HN 0.132 nan 8.310 nan 0.000 0.482 172 P HA 0.404 nan 4.420 nan 0.000 0.276 172 P C -1.001 176.330 177.300 0.052 0.000 1.252 172 P CA -0.452 62.680 63.100 0.052 0.000 0.802 172 P CB 0.446 32.175 31.700 0.048 0.000 1.035 173 A N 1.436 124.291 122.820 0.059 0.000 2.401 173 A HA 0.109 4.429 4.320 -0.000 0.000 0.259 173 A C 1.200 178.813 177.584 0.049 0.000 1.103 173 A CA -0.237 51.837 52.037 0.061 0.000 0.789 173 A CB -0.412 18.634 19.000 0.076 0.000 1.035 173 A HN 0.505 nan 8.150 nan 0.000 0.491 174 D N 0.645 121.071 120.400 0.043 0.000 2.116 174 D HA -0.089 4.551 4.640 -0.000 0.000 0.193 174 D C 0.380 176.700 176.300 0.033 0.000 0.998 174 D CA 1.884 55.904 54.000 0.034 0.000 0.836 174 D CB -0.092 40.725 40.800 0.028 0.000 0.951 174 D HN 0.278 nan 8.370 nan 0.000 0.449 175 V N 0.381 120.317 119.914 0.038 0.000 2.447 175 V HA 0.527 4.647 4.120 -0.000 0.000 0.292 175 V C 0.706 176.831 176.094 0.051 0.000 1.021 175 V CA -1.054 61.267 62.300 0.034 0.000 0.850 175 V CB 1.365 33.200 31.823 0.020 0.000 1.005 175 V HN 0.065 nan 8.190 nan 0.000 0.426 176 G N 1.416 110.251 108.800 0.058 0.000 2.664 176 G HA2 0.150 4.109 3.960 -0.000 0.000 0.242 176 G HA3 0.150 4.109 3.960 -0.000 0.000 0.242 176 G C 0.361 175.323 174.900 0.103 0.000 1.225 176 G CA 0.126 45.279 45.100 0.088 0.000 0.849 176 G HN 0.751 nan 8.290 nan 0.000 0.581 177 Y N 0.803 121.127 120.300 0.040 0.000 2.069 177 Y HA -0.265 4.285 4.550 -0.000 0.000 0.278 177 Y C 3.017 178.932 175.900 0.025 0.000 1.175 177 Y CA 2.716 60.851 58.100 0.057 0.000 1.134 177 Y CB -0.118 38.414 38.460 0.120 0.000 0.965 177 Y HN 0.385 nan 8.280 nan 0.000 0.498 178 S N -0.233 115.492 115.700 0.041 0.000 2.453 178 S HA -0.124 4.346 4.470 -0.000 0.000 0.231 178 S C 1.506 176.095 174.600 -0.018 0.000 1.005 178 S CA 1.142 59.294 58.200 -0.079 0.000 0.949 178 S CB -0.252 62.820 63.200 -0.214 0.000 0.774 178 S HN 0.573 nan 8.310 nan 0.000 0.510 179 E N 0.789 120.984 120.200 -0.008 0.000 2.427 179 E HA 0.028 4.378 4.350 -0.000 0.000 0.196 179 E C 0.426 177.006 176.600 -0.034 0.000 1.028 179 E CA 0.331 56.734 56.400 0.004 0.000 0.864 179 E CB 0.171 29.880 29.700 0.015 0.000 0.813 179 E HN 0.361 nan 8.360 nan 0.000 0.514 180 R N 1.016 121.456 120.500 -0.099 0.000 2.357 180 R HA 0.196 4.536 4.340 -0.000 0.000 0.296 180 R C 0.823 177.048 176.300 -0.124 0.000 1.052 180 R CA -0.132 55.898 56.100 -0.116 0.000 0.988 180 R CB 0.833 31.038 30.300 -0.158 0.000 1.025 180 R HN -0.011 nan 8.270 nan 0.000 0.469 181 K N 0.494 120.846 120.400 -0.081 0.000 2.103 181 K HA -0.102 4.218 4.320 -0.000 0.000 0.204 181 K C 1.875 178.421 176.600 -0.090 0.000 1.052 181 K CA 1.802 58.049 56.287 -0.067 0.000 0.945 181 K CB -0.034 32.441 32.500 -0.043 0.000 0.722 181 K HN 0.684 nan 8.250 nan 0.000 0.443 182 T N -0.795 113.699 114.554 -0.100 0.000 2.929 182 T HA -0.038 4.312 4.350 -0.000 0.000 0.271 182 T C 1.070 175.678 174.700 -0.155 0.000 1.085 182 T CA 0.280 62.318 62.100 -0.103 0.000 1.125 182 T CB -0.210 68.614 68.868 -0.073 0.000 0.874 182 T HN -0.119 nan 8.240 nan 0.000 0.494 183 S N 1.698 117.245 115.700 -0.255 0.000 2.525 183 S HA 0.189 4.659 4.470 -0.000 0.000 0.285 183 S C 1.030 175.495 174.600 -0.224 0.000 1.283 183 S CA -0.466 57.488 58.200 -0.409 0.000 1.072 183 S CB 1.004 63.636 63.200 -0.948 0.000 0.867 183 S HN 0.477 nan 8.310 nan 0.000 0.492 184 K N 2.207 122.487 120.400 -0.200 0.000 2.211 184 K HA 0.047 4.367 4.320 -0.000 0.000 0.201 184 K C 0.298 176.695 176.600 -0.338 0.000 1.052 184 K CA 1.012 57.031 56.287 -0.448 0.000 0.973 184 K CB 0.119 32.023 32.500 -0.993 0.000 0.766 184 K HN 0.668 nan 8.250 nan 0.000 0.466 185 Y N 0.190 120.687 120.300 0.328 0.000 2.612 185 Y HA 0.368 4.918 4.550 -0.000 0.000 0.250 185 Y C 0.261 176.394 175.900 0.388 0.000 1.175 185 Y CA -0.984 57.310 58.100 0.325 0.000 1.205 185 Y CB 0.749 39.366 38.460 0.262 0.000 1.201 185 Y HN -0.096 nan 8.280 nan 0.000 0.532 186 A N -0.485 122.603 122.820 0.446 0.000 2.477 186 A HA 0.251 4.571 4.320 -0.000 0.000 0.246 186 A C -0.395 177.246 177.584 0.095 0.000 1.078 186 A CA 0.071 52.171 52.037 0.106 0.000 0.770 186 A CB -0.585 18.413 19.000 -0.003 0.000 1.011 186 A HN 0.604 nan 8.150 nan 0.000 0.494 187 Y N -1.287 118.994 120.300 -0.032 0.000 3.568 187 Y HA -0.189 4.361 4.550 0.000 0.000 0.220 187 Y C 0.590 176.578 175.900 0.146 0.000 1.319 187 Y CA 1.004 59.159 58.100 0.093 0.000 1.629 187 Y CB -2.063 36.450 38.460 0.089 0.000 1.515 187 Y HN 0.835 nan 8.280 nan 0.000 0.613 188 Q N 1.707 121.610 119.800 0.171 0.000 2.307 188 Q HA 0.136 4.475 4.340 -0.000 0.000 0.261 188 Q C 0.888 177.012 176.000 0.207 0.000 1.051 188 Q CA -0.177 55.741 55.803 0.191 0.000 0.911 188 Q CB 0.566 29.423 28.738 0.198 0.000 1.227 188 Q HN 0.440 nan 8.270 nan 0.000 0.418 189 K N 1.172 121.679 120.400 0.177 0.000 2.361 189 K HA 0.159 4.479 4.320 -0.000 0.000 0.194 189 K C 0.462 177.117 176.600 0.091 0.000 1.032 189 K CA 0.078 56.456 56.287 0.152 0.000 1.048 189 K CB 0.829 33.391 32.500 0.103 0.000 0.842 189 K HN 0.329 nan 8.250 nan 0.000 0.526 190 S N -0.262 115.477 115.700 0.064 0.000 2.843 190 S HA 0.204 4.674 4.470 -0.000 0.000 0.301 190 S C -1.529 173.052 174.600 -0.031 0.000 1.206 190 S CA -0.732 57.471 58.200 0.004 0.000 0.875 190 S CB 1.318 64.516 63.200 -0.004 0.000 1.248 190 S HN -0.053 nan 8.310 nan 0.000 0.555 191 V N 2.527 122.383 119.914 -0.097 0.000 2.599 191 V HA 0.495 4.615 4.120 -0.000 0.000 0.300 191 V C -0.412 175.615 176.094 -0.112 0.000 1.034 191 V CA 0.629 62.843 62.300 -0.144 0.000 1.115 191 V CB 0.478 32.169 31.823 -0.221 0.000 0.934 191 V HN 0.753 nan 8.190 nan 0.000 0.485 192 M N 10.439 129.970 119.600 -0.116 0.000 2.259 192 M HA 0.652 5.132 4.480 -0.000 0.000 0.304 192 M C -2.535 173.696 176.300 -0.115 0.000 1.019 192 M CA -1.989 53.271 55.300 -0.067 0.000 0.922 192 M CB 2.362 35.006 32.600 0.072 0.000 1.600 192 M HN 0.508 nan 8.290 nan 0.000 0.433 193 P HA 0.149 nan 4.420 nan 0.000 0.275 193 P C -0.717 176.685 177.300 0.170 0.000 1.266 193 P CA -0.412 62.618 63.100 -0.116 0.000 0.793 193 P CB 0.573 32.013 31.700 -0.435 0.000 1.074 194 S N -0.259 115.606 115.700 0.275 0.000 2.525 194 S HA 0.096 4.566 4.470 -0.000 0.000 0.285 194 S C 0.842 175.638 174.600 0.327 0.000 1.283 194 S CA -0.372 58.000 58.200 0.286 0.000 1.072 194 S CB -0.982 62.308 63.200 0.151 0.000 0.867 194 S HN 0.302 nan 8.310 nan 0.000 0.492 195 L N 6.160 127.575 121.223 0.321 0.000 2.872 195 L HA 0.362 4.702 4.340 -0.000 0.000 0.245 195 L C 1.648 178.483 176.870 -0.057 0.000 1.211 195 L CA -0.059 54.836 54.840 0.093 0.000 1.013 195 L CB -0.136 41.863 42.059 -0.101 0.000 1.326 195 L HN 0.708 nan 8.230 nan 0.000 0.525 196 I N 0.719 121.340 120.570 0.086 0.000 2.423 196 I HA -0.339 3.831 4.170 -0.000 0.000 0.254 196 I C 2.674 178.806 176.117 0.024 0.000 1.151 196 I CA 1.305 62.633 61.300 0.048 0.000 1.421 196 I CB -0.034 38.015 38.000 0.082 0.000 1.079 196 I HN 0.545 nan 8.210 nan 0.000 0.431 197 H N 0.662 119.767 119.070 0.059 0.000 2.541 197 H HA -0.141 4.415 4.556 -0.000 0.000 0.289 197 H C 1.574 176.921 175.328 0.033 0.000 1.054 197 H CA 1.000 57.078 56.048 0.050 0.000 1.250 197 H CB -0.573 29.227 29.762 0.063 0.000 1.369 197 H HN 0.437 nan 8.280 nan 0.000 0.578 198 L N 0.836 121.790 121.223 -0.448 0.000 2.592 198 L HA 0.094 4.434 4.340 -0.000 0.000 0.227 198 L C 0.335 177.127 176.870 -0.130 0.000 1.127 198 L CA -0.354 54.302 54.840 -0.306 0.000 0.884 198 L CB -0.107 41.733 42.059 -0.366 0.000 1.065 198 L HN 0.035 nan 8.230 nan 0.000 0.457 199 D N 0.000 120.355 120.400 -0.075 0.000 6.856 199 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 199 D CA 0.000 53.981 54.000 -0.032 0.000 0.868 199 D CB 0.000 40.798 40.800 -0.003 0.000 0.688 199 D HN 0.000 nan 8.370 nan 0.000 0.683