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 2byr_1_E DATA FIRST_RESID -5 DATA SEQUENCE DDDDKLHSQA NLMRLKSDLF NRSPMYPGPT KDDPLTVTLG FTLQDIVKAD DATA SEQUENCE SSTNEVDLVY YEQQRWKLNS LMWDPNEYGN ITDFRTSAAD IWTPDITAYS DATA SEQUENCE STRPVQVLSP QIAVVTHDGS VMFIPAQRLS FMcDPTGVDS EEGATcAVKF DATA SEQUENCE GSWVYSGFEI DLKTDTDQVD LSSYYASSKY EILSATQTRQ VQHYSCCPEP DATA SEQUENCE YIDVNLVVKF RERR 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 -5 D HA 0.000 nan 4.640 nan 0.000 0.175 -5 D C 0.000 176.315 176.300 0.025 0.000 2.045 -5 D CA 0.000 54.008 54.000 0.013 0.000 0.868 -5 D CB 0.000 40.806 40.800 0.010 0.000 0.688 -4 D N 1.640 122.057 120.400 0.027 0.000 2.104 -4 D HA -0.134 4.482 4.640 -0.041 0.000 0.194 -4 D C 1.286 177.621 176.300 0.057 0.000 0.994 -4 D CA 1.318 55.338 54.000 0.033 0.000 0.830 -4 D CB -0.015 40.800 40.800 0.025 0.000 0.959 -4 D HN 0.205 nan 8.370 nan 0.000 0.452 -3 D N 0.466 120.913 120.400 0.077 0.000 2.117 -3 D HA -0.117 4.499 4.640 -0.041 0.000 0.197 -3 D C 1.484 177.939 176.300 0.257 0.000 0.987 -3 D CA 0.862 54.961 54.000 0.165 0.000 0.829 -3 D CB -0.140 40.760 40.800 0.165 0.000 0.961 -3 D HN 0.106 nan 8.370 nan 0.000 0.460 -2 D N 0.130 120.592 120.400 0.102 0.000 2.149 -2 D HA -0.121 4.495 4.640 -0.041 0.000 0.198 -2 D C 1.819 178.175 176.300 0.094 0.000 0.990 -2 D CA 0.905 54.935 54.000 0.050 0.000 0.839 -2 D CB -0.076 40.722 40.800 -0.003 0.000 0.948 -2 D HN 0.230 nan 8.370 nan 0.000 0.460 -1 K N -0.047 120.400 120.400 0.078 0.000 2.062 -1 K HA 0.058 4.354 4.320 -0.041 0.000 0.205 -1 K C 2.271 178.908 176.600 0.062 0.000 1.051 -1 K CA 0.309 56.632 56.287 0.059 0.000 0.941 -1 K CB -0.022 32.501 32.500 0.038 0.000 0.719 -1 K HN 0.099 nan 8.250 nan 0.000 0.440 0 L N 0.214 121.477 121.223 0.067 0.000 2.017 0 L HA -0.234 4.082 4.340 -0.041 0.000 0.208 0 L C 2.270 179.139 176.870 -0.001 0.000 1.073 0 L CA 1.514 56.364 54.840 0.016 0.000 0.745 0 L CB -0.553 41.496 42.059 -0.017 0.000 0.894 0 L HN 0.286 nan 8.230 nan 0.000 0.432 1 H N -0.663 118.405 119.070 -0.004 0.000 2.319 1 H HA -0.185 4.346 4.556 -0.041 0.000 0.299 1 H C 2.592 177.919 175.328 -0.001 0.000 1.092 1 H CA 2.038 58.084 56.048 -0.003 0.000 1.302 1 H CB -0.197 29.564 29.762 -0.001 0.000 1.373 1 H HN 0.392 nan 8.280 nan 0.000 0.497 2 S N 0.164 115.943 115.700 0.133 0.000 2.383 2 S HA -0.218 4.228 4.470 -0.041 0.000 0.227 2 S C 1.987 176.606 174.600 0.032 0.000 1.026 2 S CA 1.295 59.540 58.200 0.075 0.000 0.981 2 S CB -0.133 63.105 63.200 0.063 0.000 0.818 2 S HN 0.482 nan 8.310 nan 0.000 0.472 3 Q N 0.973 120.783 119.800 0.017 0.000 2.046 3 Q HA 0.073 4.388 4.340 -0.041 0.000 0.200 3 Q C 2.662 178.640 176.000 -0.037 0.000 0.975 3 Q CA 1.412 57.207 55.803 -0.014 0.000 0.836 3 Q CB -0.551 28.178 28.738 -0.014 0.000 0.896 3 Q HN 0.778 nan 8.270 nan 0.000 0.428 4 A N 1.413 124.211 122.820 -0.037 0.000 1.940 4 A HA -0.224 4.071 4.320 -0.041 0.000 0.219 4 A C 1.745 179.307 177.584 -0.037 0.000 1.176 4 A CA 1.613 53.618 52.037 -0.053 0.000 0.631 4 A CB -0.492 18.457 19.000 -0.084 0.000 0.814 4 A HN 0.311 nan 8.150 nan 0.000 0.446 5 N N -0.370 118.328 118.700 -0.004 0.000 2.188 5 N HA -0.108 4.607 4.740 -0.041 0.000 0.184 5 N C 1.588 177.065 175.510 -0.056 0.000 1.018 5 N CA 1.362 54.431 53.050 0.032 0.000 0.858 5 N CB -0.480 38.057 38.487 0.084 0.000 0.989 5 N HN 0.416 nan 8.380 nan 0.000 0.426 6 L N 1.153 122.311 121.223 -0.108 0.000 2.027 6 L HA 0.053 4.368 4.340 -0.041 0.000 0.206 6 L C 2.144 178.829 176.870 -0.308 0.000 1.074 6 L CA 1.381 56.079 54.840 -0.237 0.000 0.745 6 L CB -0.557 41.409 42.059 -0.156 0.000 0.898 6 L HN 0.079 nan 8.230 nan 0.000 0.433 7 M N -1.143 118.342 119.600 -0.191 0.000 2.213 7 M HA -0.219 4.236 4.480 -0.041 0.000 0.263 7 M C 2.419 178.605 176.300 -0.191 0.000 1.062 7 M CA 1.679 56.873 55.300 -0.177 0.000 1.105 7 M CB -0.344 32.193 32.600 -0.104 0.000 1.385 7 M HN 0.245 nan 8.290 nan 0.000 0.417 8 R N 0.519 120.929 120.500 -0.150 0.000 2.093 8 R HA -0.123 4.193 4.340 -0.041 0.000 0.224 8 R C 2.106 178.287 176.300 -0.198 0.000 1.101 8 R CA 0.875 56.916 56.100 -0.098 0.000 0.979 8 R CB -0.175 30.137 30.300 0.019 0.000 0.877 8 R HN 0.233 nan 8.270 nan 0.000 0.441 9 L N 1.605 122.577 121.223 -0.418 0.000 1.989 9 L HA -0.176 4.140 4.340 -0.041 0.000 0.211 9 L C 1.662 178.009 176.870 -0.872 0.000 1.071 9 L CA 1.970 56.250 54.840 -0.933 0.000 0.749 9 L CB -0.393 40.909 42.059 -1.261 0.000 0.890 9 L HN 0.065 nan 8.230 nan 0.000 0.431 10 K N -0.986 118.906 120.400 -0.846 0.000 2.057 10 K HA -0.144 4.151 4.320 -0.041 0.000 0.207 10 K C 2.317 178.592 176.600 -0.541 0.000 1.049 10 K CA 1.380 57.125 56.287 -0.903 0.000 0.931 10 K CB -0.442 31.676 32.500 -0.636 0.000 0.714 10 K HN 0.428 nan 8.250 nan 0.000 0.440 11 S N 1.578 117.089 115.700 -0.314 0.000 2.359 11 S HA -0.221 4.224 4.470 -0.041 0.000 0.223 11 S C 1.472 175.981 174.600 -0.151 0.000 1.039 11 S CA 2.007 60.112 58.200 -0.158 0.000 1.042 11 S CB -0.360 62.777 63.200 -0.105 0.000 0.915 11 S HN 0.201 nan 8.310 nan 0.000 0.439 12 D N 0.843 121.128 120.400 -0.191 0.000 2.178 12 D HA 0.004 4.620 4.640 -0.041 0.000 0.201 12 D C 1.906 178.122 176.300 -0.141 0.000 0.980 12 D CA 0.847 54.777 54.000 -0.117 0.000 0.842 12 D CB -0.257 40.510 40.800 -0.054 0.000 0.948 12 D HN 0.418 nan 8.370 nan 0.000 0.472 13 L N -1.176 119.858 121.223 -0.316 0.000 2.130 13 L HA 0.045 4.360 4.340 -0.041 0.000 0.200 13 L C 2.192 179.033 176.870 -0.049 0.000 1.075 13 L CA 0.707 55.379 54.840 -0.279 0.000 0.768 13 L CB -0.287 41.407 42.059 -0.608 0.000 0.933 13 L HN -0.006 nan 8.230 nan 0.000 0.451 14 F N -0.420 119.515 119.950 -0.025 0.000 2.274 14 F HA 0.023 4.527 4.527 -0.039 0.000 0.288 14 F C 1.908 177.713 175.800 0.009 0.000 1.069 14 F CA 0.090 58.096 58.000 0.009 0.000 1.343 14 F CB -0.028 38.970 39.000 -0.004 0.000 1.089 14 F HN 0.080 nan 8.300 nan 0.000 0.517 15 N N 0.147 118.944 118.700 0.162 0.000 2.280 15 N HA 0.092 4.808 4.740 -0.041 0.000 0.192 15 N C -0.011 175.535 175.510 0.060 0.000 1.109 15 N CA 0.387 53.495 53.050 0.098 0.000 0.855 15 N CB 0.224 38.749 38.487 0.063 0.000 0.974 15 N HN 0.186 nan 8.380 nan 0.000 0.482 16 R N -0.466 120.065 120.500 0.051 0.000 2.583 16 R HA 0.346 4.662 4.340 -0.041 0.000 0.282 16 R C -1.085 175.243 176.300 0.047 0.000 1.288 16 R CA -0.059 56.064 56.100 0.038 0.000 1.415 16 R CB 0.582 30.894 30.300 0.019 0.000 1.331 16 R HN -0.159 nan 8.270 nan 0.000 0.719 17 S N 1.152 116.894 115.700 0.070 0.000 2.596 17 S HA 0.201 4.647 4.470 -0.041 0.000 0.305 17 S C -2.716 171.948 174.600 0.106 0.000 1.086 17 S CA -0.989 57.260 58.200 0.081 0.000 0.909 17 S CB 1.733 64.981 63.200 0.080 0.000 1.106 17 S HN 0.101 nan 8.310 nan 0.000 0.450 18 P HA 0.135 nan 4.420 nan 0.000 0.267 18 P C -0.392 176.988 177.300 0.132 0.000 1.201 18 P CA -0.071 63.087 63.100 0.097 0.000 0.775 18 P CB 0.256 32.002 31.700 0.077 0.000 0.854 19 M N 1.806 121.479 119.600 0.122 0.000 2.327 19 M HA -0.025 4.431 4.480 -0.041 0.000 0.353 19 M C 0.311 176.708 176.300 0.161 0.000 1.539 19 M CA 0.202 55.592 55.300 0.150 0.000 1.039 19 M CB -0.428 32.240 32.600 0.112 0.000 1.967 19 M HN 0.346 nan 8.290 nan 0.000 0.459 20 Y N 7.969 128.318 120.300 0.083 0.000 2.650 20 Y HA 0.098 4.623 4.550 -0.042 0.000 0.331 20 Y C -1.457 174.426 175.900 -0.028 0.000 1.165 20 Y CA -1.444 56.663 58.100 0.010 0.000 1.473 20 Y CB 0.436 38.895 38.460 -0.003 0.000 1.224 20 Y HN 0.481 nan 8.280 nan 0.000 0.533 21 P HA 0.246 nan 4.420 nan 0.000 0.255 21 P C 0.145 177.071 177.300 -0.624 0.000 1.248 21 P CA 0.998 63.851 63.100 -0.412 0.000 0.807 21 P CB 0.072 31.623 31.700 -0.248 0.000 1.150 22 G N 1.319 109.194 108.800 -1.542 0.000 2.661 22 G HA2 -0.079 3.856 3.960 -0.041 0.000 0.685 22 G HA3 -0.079 3.856 3.960 -0.041 0.000 0.685 22 G C -3.216 171.140 174.900 -0.906 0.000 1.298 22 G CA -0.837 43.469 45.100 -1.324 0.000 0.855 22 G HN 0.059 nan 8.290 nan 0.000 0.560 23 P HA 0.483 nan 4.420 nan 0.000 0.274 23 P C 0.305 177.520 177.300 -0.143 0.000 1.231 23 P CA 0.466 63.367 63.100 -0.332 0.000 0.790 23 P CB 1.293 32.766 31.700 -0.379 0.000 0.951 24 T N -2.667 111.850 114.554 -0.061 0.000 2.888 24 T HA 0.342 4.668 4.350 -0.041 0.000 0.288 24 T C 1.196 175.912 174.700 0.025 0.000 1.063 24 T CA -0.830 61.281 62.100 0.018 0.000 1.010 24 T CB 1.450 70.317 68.868 -0.001 0.000 1.214 24 T HN 0.432 nan 8.240 nan 0.000 0.533 25 K N 0.331 120.756 120.400 0.042 0.000 2.209 25 K HA -0.129 4.167 4.320 -0.041 0.000 0.204 25 K C 0.802 177.379 176.600 -0.039 0.000 1.048 25 K CA 1.593 57.886 56.287 0.009 0.000 0.940 25 K CB -0.407 32.087 32.500 -0.011 0.000 0.729 25 K HN 0.589 nan 8.250 nan 0.000 0.451 26 D N 1.110 121.493 120.400 -0.029 0.000 2.224 26 D HA -0.101 4.515 4.640 -0.041 0.000 0.205 26 D C -0.021 176.265 176.300 -0.022 0.000 0.965 26 D CA 1.111 55.092 54.000 -0.033 0.000 0.852 26 D CB 0.079 40.865 40.800 -0.024 0.000 0.947 26 D HN 0.309 nan 8.370 nan 0.000 0.494 27 D N 0.364 120.754 120.400 -0.015 0.000 2.552 27 D HA 0.155 4.770 4.640 -0.041 0.000 0.285 27 D C -2.592 173.701 176.300 -0.012 0.000 1.206 27 D CA -1.874 52.122 54.000 -0.007 0.000 0.826 27 D CB 1.238 42.042 40.800 0.006 0.000 1.179 27 D HN -0.099 nan 8.370 nan 0.000 0.508 28 P HA 0.331 nan 4.420 nan 0.000 0.276 28 P C -0.934 176.362 177.300 -0.008 0.000 1.261 28 P CA -0.799 62.297 63.100 -0.006 0.000 0.800 28 P CB 1.492 33.206 31.700 0.024 0.000 1.066 29 L N 0.426 121.641 121.223 -0.013 0.000 2.408 29 L HA 0.481 4.796 4.340 -0.041 0.000 0.268 29 L C -0.737 176.163 176.870 0.050 0.000 0.986 29 L CA -0.108 54.735 54.840 0.005 0.000 0.820 29 L CB 1.988 44.013 42.059 -0.057 0.000 1.303 29 L HN 0.259 nan 8.230 nan 0.000 0.411 30 T N 3.983 118.588 114.554 0.086 0.000 2.767 30 T HA 0.625 4.951 4.350 -0.041 0.000 0.284 30 T C -0.638 174.159 174.700 0.162 0.000 0.973 30 T CA -0.338 61.824 62.100 0.103 0.000 0.996 30 T CB 1.188 70.106 68.868 0.082 0.000 0.927 30 T HN 0.350 nan 8.240 nan 0.000 0.456 31 V N 3.986 123.994 119.914 0.157 0.000 2.417 31 V HA 0.402 4.497 4.120 -0.041 0.000 0.291 31 V C 0.357 176.540 176.094 0.147 0.000 1.024 31 V CA -0.765 61.660 62.300 0.207 0.000 0.861 31 V CB 1.806 33.736 31.823 0.179 0.000 0.985 31 V HN 0.928 nan 8.190 nan 0.000 0.436 32 T N 6.949 121.588 114.554 0.141 0.000 2.767 32 T HA 0.638 4.964 4.350 -0.041 0.000 0.288 32 T C -0.295 174.418 174.700 0.022 0.000 0.963 32 T CA -0.177 61.964 62.100 0.069 0.000 1.019 32 T CB 0.579 69.475 68.868 0.046 0.000 0.923 32 T HN 0.335 nan 8.240 nan 0.000 0.468 33 L N 2.500 123.703 121.223 -0.032 0.000 2.334 33 L HA 0.859 5.174 4.340 -0.041 0.000 0.276 33 L C 0.566 177.303 176.870 -0.221 0.000 1.014 33 L CA -0.805 53.928 54.840 -0.177 0.000 0.815 33 L CB 2.003 43.943 42.059 -0.198 0.000 1.268 33 L HN 0.776 nan 8.230 nan 0.000 0.428 34 G N 1.306 109.866 108.800 -0.400 0.000 2.696 34 G HA2 0.703 4.639 3.960 -0.041 0.000 0.295 34 G HA3 0.703 4.639 3.960 -0.041 0.000 0.295 34 G C -1.829 172.731 174.900 -0.567 0.000 1.398 34 G CA -0.336 44.581 45.100 -0.306 0.000 0.920 34 G HN 0.231 nan 8.290 nan 0.000 0.492 35 F N 0.082 119.970 119.950 -0.104 0.000 2.532 35 F HA 0.650 5.146 4.527 -0.052 0.000 0.321 35 F C 0.401 176.179 175.800 -0.038 0.000 1.089 35 F CA -0.650 57.284 58.000 -0.109 0.000 0.926 35 F CB 3.148 41.994 39.000 -0.258 0.000 1.168 35 F HN 0.259 nan 8.300 nan 0.000 0.459 36 T N 4.003 118.669 114.554 0.187 0.000 2.815 36 T HA 0.392 4.717 4.350 -0.041 0.000 0.289 36 T C -1.038 173.703 174.700 0.068 0.000 1.000 36 T CA -0.404 61.750 62.100 0.089 0.000 0.958 36 T CB 0.950 69.844 68.868 0.043 0.000 0.944 36 T HN 0.324 nan 8.240 nan 0.000 0.442 37 L N 4.300 125.579 121.223 0.093 0.000 2.281 37 L HA 0.352 4.668 4.340 -0.041 0.000 0.285 37 L C 1.161 178.127 176.870 0.160 0.000 1.074 37 L CA 0.247 55.181 54.840 0.156 0.000 0.817 37 L CB 0.917 43.078 42.059 0.169 0.000 1.168 37 L HN 0.533 nan 8.230 nan 0.000 0.434 38 Q N 2.077 121.884 119.800 0.012 0.000 2.304 38 Q HA 0.256 4.572 4.340 -0.041 0.000 0.204 38 Q C -0.308 175.509 176.000 -0.304 0.000 0.936 38 Q CA 0.486 56.196 55.803 -0.156 0.000 0.878 38 Q CB 0.496 29.062 28.738 -0.286 0.000 0.983 38 Q HN 0.679 nan 8.270 nan 0.000 0.516 39 D N -0.953 119.379 120.400 -0.113 0.000 2.836 39 D HA 0.321 4.937 4.640 -0.041 0.000 0.215 39 D C -1.434 174.949 176.300 0.139 0.000 1.255 39 D CA -0.345 53.571 54.000 -0.140 0.000 0.822 39 D CB 1.488 42.209 40.800 -0.132 0.000 1.656 39 D HN -0.112 nan 8.370 nan 0.000 0.511 40 I N 3.691 124.414 120.570 0.255 0.000 2.301 40 I HA 0.163 4.309 4.170 -0.041 0.000 0.292 40 I C 1.334 177.576 176.117 0.208 0.000 1.046 40 I CA -0.494 60.889 61.300 0.139 0.000 1.282 40 I CB 1.575 39.541 38.000 -0.058 0.000 1.409 40 I HN 0.275 nan 8.210 nan 0.000 0.484 41 V N 5.391 125.382 119.914 0.127 0.000 2.599 41 V HA 0.055 4.151 4.120 -0.041 0.000 0.245 41 V C 0.785 176.994 176.094 0.191 0.000 1.046 41 V CA 1.188 63.570 62.300 0.137 0.000 1.065 41 V CB -0.283 31.580 31.823 0.068 0.000 0.703 41 V HN 0.672 nan 8.190 nan 0.000 0.464 42 K N -0.393 120.088 120.400 0.136 0.000 2.542 42 K HA 0.646 4.941 4.320 -0.041 0.000 0.259 42 K C -1.903 174.701 176.600 0.007 0.000 0.932 42 K CA -0.240 56.130 56.287 0.139 0.000 0.820 42 K CB 2.341 34.885 32.500 0.074 0.000 1.345 42 K HN 0.088 nan 8.250 nan 0.000 0.432 43 A N 3.028 125.878 122.820 0.049 0.000 2.466 43 A HA 0.259 4.555 4.320 -0.041 0.000 0.291 43 A C -1.381 176.222 177.584 0.032 0.000 1.234 43 A CA -0.582 51.431 52.037 -0.040 0.000 0.752 43 A CB 0.828 19.761 19.000 -0.112 0.000 1.153 43 A HN 0.603 nan 8.150 nan 0.000 0.458 44 D N 2.729 123.122 120.400 -0.011 0.000 2.428 44 D HA 0.214 4.829 4.640 -0.041 0.000 0.221 44 D C 1.354 177.650 176.300 -0.007 0.000 1.123 44 D CA 0.490 54.492 54.000 0.002 0.000 0.869 44 D CB 1.069 41.861 40.800 -0.013 0.000 1.032 44 D HN 0.433 nan 8.370 nan 0.000 0.506 45 S N 1.542 117.248 115.700 0.011 0.000 2.489 45 S HA -0.147 4.298 4.470 -0.041 0.000 0.228 45 S C 1.818 176.418 174.600 -0.001 0.000 0.995 45 S CA 0.834 59.036 58.200 0.003 0.000 0.934 45 S CB -0.173 63.034 63.200 0.012 0.000 0.771 45 S HN 0.362 nan 8.310 nan 0.000 0.522 46 S N 1.823 117.524 115.700 0.002 0.000 2.428 46 S HA -0.060 4.386 4.470 -0.041 0.000 0.230 46 S C 1.704 176.300 174.600 -0.006 0.000 1.014 46 S CA 1.097 59.297 58.200 -0.000 0.000 0.957 46 S CB -0.904 62.298 63.200 0.004 0.000 0.784 46 S HN 0.776 nan 8.310 nan 0.000 0.499 47 T N -2.445 112.102 114.554 -0.012 0.000 3.043 47 T HA 0.308 4.634 4.350 -0.041 0.000 0.272 47 T C 0.073 174.755 174.700 -0.029 0.000 0.990 47 T CA -0.245 61.844 62.100 -0.018 0.000 0.897 47 T CB -0.443 68.415 68.868 -0.018 0.000 1.111 47 T HN 0.225 nan 8.240 nan 0.000 0.529 48 N N 2.179 120.858 118.700 -0.036 0.000 2.714 48 N HA -0.134 4.581 4.740 -0.041 0.000 0.253 48 N C -0.884 174.567 175.510 -0.097 0.000 1.024 48 N CA 0.889 53.906 53.050 -0.054 0.000 0.726 48 N CB -1.234 37.231 38.487 -0.037 0.000 0.908 48 N HN 0.764 nan 8.380 nan 0.000 0.542 49 E N -0.745 119.385 120.200 -0.118 0.000 2.238 49 E HA 0.671 4.997 4.350 -0.041 0.000 0.267 49 E C -0.556 175.893 176.600 -0.253 0.000 0.887 49 E CA -0.886 55.401 56.400 -0.188 0.000 0.769 49 E CB 2.311 31.944 29.700 -0.112 0.000 1.187 49 E HN -0.044 nan 8.360 nan 0.000 0.416 50 V N 2.344 121.974 119.914 -0.473 0.000 2.735 50 V HA 0.297 4.392 4.120 -0.041 0.000 0.310 50 V C -1.153 174.738 176.094 -0.338 0.000 1.061 50 V CA -0.922 61.101 62.300 -0.462 0.000 0.913 50 V CB 2.168 33.606 31.823 -0.643 0.000 1.005 50 V HN 0.637 nan 8.190 nan 0.000 0.428 51 D N 4.505 124.832 120.400 -0.122 0.000 2.381 51 D HA 0.643 5.259 4.640 -0.041 0.000 0.235 51 D C -0.598 175.756 176.300 0.091 0.000 1.068 51 D CA -0.045 53.973 54.000 0.029 0.000 0.832 51 D CB 1.726 42.541 40.800 0.025 0.000 1.101 51 D HN 0.294 nan 8.370 nan 0.000 0.515 52 L N 0.705 122.060 121.223 0.219 0.000 2.330 52 L HA 0.691 5.006 4.340 -0.041 0.000 0.271 52 L C -0.327 176.672 176.870 0.215 0.000 1.013 52 L CA -1.321 53.663 54.840 0.240 0.000 0.816 52 L CB 1.905 44.178 42.059 0.356 0.000 1.287 52 L HN -0.048 nan 8.230 nan 0.000 0.435 53 V N 1.953 121.956 119.914 0.149 0.000 2.409 53 V HA 0.524 4.620 4.120 -0.041 0.000 0.291 53 V C -0.964 175.183 176.094 0.089 0.000 1.020 53 V CA -0.516 61.802 62.300 0.029 0.000 0.848 53 V CB 1.155 32.961 31.823 -0.029 0.000 0.990 53 V HN 0.688 nan 8.190 nan 0.000 0.430 54 Y N 2.574 122.896 120.300 0.037 0.000 2.625 54 Y HA 0.743 5.307 4.550 0.023 0.000 0.338 54 Y C -1.470 174.523 175.900 0.155 0.000 1.123 54 Y CA -1.893 56.214 58.100 0.012 0.000 1.046 54 Y CB 1.378 39.889 38.460 0.085 0.000 1.299 54 Y HN 0.487 nan 8.280 nan 0.000 0.464 55 Y N 0.950 121.357 120.300 0.178 0.000 2.330 55 Y HA 0.357 4.863 4.550 -0.074 0.000 0.336 55 Y C -0.061 175.912 175.900 0.120 0.000 1.036 55 Y CA -1.041 57.087 58.100 0.047 0.000 1.125 55 Y CB 1.892 40.347 38.460 -0.009 0.000 1.194 55 Y HN 0.667 nan 8.280 nan 0.000 0.469 56 E N 4.444 124.734 120.200 0.150 0.000 2.101 56 E HA 0.095 4.420 4.350 -0.041 0.000 0.260 56 E C -1.085 175.368 176.600 -0.246 0.000 0.897 56 E CA -0.637 55.674 56.400 -0.149 0.000 0.744 56 E CB 0.994 30.677 29.700 -0.027 0.000 1.140 56 E HN 0.660 nan 8.360 nan 0.000 0.419 57 Q N 3.880 123.516 119.800 -0.273 0.000 2.295 57 Q HA 0.094 4.410 4.340 -0.041 0.000 0.259 57 Q C -0.924 174.981 176.000 -0.158 0.000 0.976 57 Q CA 0.030 55.722 55.803 -0.185 0.000 0.923 57 Q CB 0.802 29.461 28.738 -0.132 0.000 1.185 57 Q HN 0.544 nan 8.270 nan 0.000 0.410 58 Q N 3.637 123.416 119.800 -0.035 0.000 2.331 58 Q HA 0.476 4.791 4.340 -0.041 0.000 0.267 58 Q C -0.982 175.129 176.000 0.186 0.000 1.006 58 Q CA -0.573 55.322 55.803 0.154 0.000 0.818 58 Q CB 2.397 31.359 28.738 0.374 0.000 1.276 58 Q HN 0.404 nan 8.270 nan 0.000 0.450 59 R N 2.516 123.130 120.500 0.189 0.000 2.621 59 R HA 0.597 4.913 4.340 -0.041 0.000 0.292 59 R C -1.736 174.741 176.300 0.295 0.000 0.969 59 R CA -0.422 55.715 56.100 0.062 0.000 0.887 59 R CB 1.419 31.703 30.300 -0.028 0.000 1.180 59 R HN 0.784 nan 8.270 nan 0.000 0.450 60 W N 1.890 123.219 121.300 0.049 0.000 2.961 60 W HA 0.563 5.194 4.660 -0.048 0.000 0.368 60 W C -1.839 174.687 176.519 0.012 0.000 1.213 60 W CA -0.985 56.392 57.345 0.054 0.000 1.173 60 W CB 0.920 30.462 29.460 0.136 0.000 1.487 60 W HN 0.357 nan 8.180 nan 0.000 0.585 61 K N 1.609 122.134 120.400 0.207 0.000 2.513 61 K HA 0.634 4.929 4.320 -0.041 0.000 0.251 61 K C -2.007 174.629 176.600 0.061 0.000 0.939 61 K CA -0.610 55.694 56.287 0.029 0.000 0.793 61 K CB 1.638 34.127 32.500 -0.019 0.000 1.241 61 K HN 0.721 nan 8.250 nan 0.000 0.431 62 L N 3.958 125.176 121.223 -0.007 0.000 2.385 62 L HA 0.354 4.670 4.340 -0.041 0.000 0.273 62 L C 0.606 177.439 176.870 -0.061 0.000 0.990 62 L CA -1.011 53.773 54.840 -0.093 0.000 0.821 62 L CB 1.760 43.691 42.059 -0.214 0.000 1.279 62 L HN 0.678 nan 8.230 nan 0.000 0.412 63 N N 0.460 119.130 118.700 -0.052 0.000 2.223 63 N HA -0.160 4.556 4.740 -0.041 0.000 0.185 63 N C 1.741 177.260 175.510 0.014 0.000 1.016 63 N CA 1.502 54.543 53.050 -0.014 0.000 0.863 63 N CB -0.048 38.437 38.487 -0.003 0.000 0.983 63 N HN 0.704 nan 8.380 nan 0.000 0.429 64 S N -0.434 115.263 115.700 -0.003 0.000 2.603 64 S HA 0.050 4.496 4.470 -0.041 0.000 0.229 64 S C 1.263 175.918 174.600 0.092 0.000 0.972 64 S CA 0.377 58.604 58.200 0.045 0.000 0.935 64 S CB -0.301 62.923 63.200 0.040 0.000 0.769 64 S HN 0.261 nan 8.310 nan 0.000 0.536 65 L N 0.264 121.546 121.223 0.099 0.000 2.857 65 L HA 0.431 4.746 4.340 -0.041 0.000 0.249 65 L C 0.442 177.482 176.870 0.283 0.000 1.172 65 L CA -0.207 54.754 54.840 0.201 0.000 0.980 65 L CB 0.013 42.184 42.059 0.186 0.000 1.299 65 L HN 0.272 nan 8.230 nan 0.000 0.535 66 M N 0.483 120.189 119.600 0.176 0.000 2.242 66 M HA 0.236 4.691 4.480 -0.041 0.000 0.344 66 M C -0.726 175.772 176.300 0.329 0.000 1.140 66 M CA 0.199 55.579 55.300 0.133 0.000 1.160 66 M CB 0.824 33.448 32.600 0.040 0.000 1.491 66 M HN 0.158 nan 8.290 nan 0.000 0.459 67 W N 1.151 122.508 121.300 0.094 0.000 3.066 67 W HA 0.495 5.129 4.660 -0.043 0.000 0.330 67 W C -1.987 174.630 176.519 0.163 0.000 1.253 67 W CA -1.042 56.378 57.345 0.124 0.000 1.187 67 W CB 0.496 29.979 29.460 0.038 0.000 1.434 67 W HN 0.454 nan 8.180 nan 0.000 0.572 68 D N 2.580 123.179 120.400 0.331 0.000 2.347 68 D HA 0.383 4.998 4.640 -0.041 0.000 0.235 68 D C -1.490 174.990 176.300 0.301 0.000 1.149 68 D CA -2.468 51.620 54.000 0.146 0.000 0.850 68 D CB 1.993 42.866 40.800 0.120 0.000 1.061 68 D HN 0.059 nan 8.370 nan 0.000 0.487 69 P HA -0.162 nan 4.420 nan 0.000 0.217 69 P C 0.969 178.387 177.300 0.196 0.000 1.151 69 P CA 0.879 64.102 63.100 0.205 0.000 0.849 69 P CB 0.263 31.897 31.700 -0.110 0.000 0.787 70 N N -0.739 118.008 118.700 0.079 0.000 2.205 70 N HA -0.154 4.562 4.740 -0.041 0.000 0.186 70 N C 1.410 176.925 175.510 0.009 0.000 1.015 70 N CA 1.051 54.121 53.050 0.034 0.000 0.862 70 N CB -0.483 38.004 38.487 -0.000 0.000 0.986 70 N HN 0.177 nan 8.380 nan 0.000 0.429 71 E N -1.054 119.143 120.200 -0.005 0.000 2.427 71 E HA -0.074 4.252 4.350 -0.041 0.000 0.196 71 E C -0.110 176.203 176.600 -0.478 0.000 1.028 71 E CA 0.559 56.806 56.400 -0.255 0.000 0.864 71 E CB 0.047 29.524 29.700 -0.371 0.000 0.813 71 E HN 0.539 nan 8.360 nan 0.000 0.514 72 Y N -0.160 120.187 120.300 0.077 0.000 2.517 72 Y HA 0.350 4.877 4.550 -0.039 0.000 0.330 72 Y C 0.999 176.928 175.900 0.048 0.000 0.917 72 Y CA -0.376 57.745 58.100 0.035 0.000 1.131 72 Y CB 1.017 39.468 38.460 -0.016 0.000 1.175 72 Y HN 0.007 nan 8.280 nan 0.000 0.620 73 G N 1.481 110.353 108.800 0.119 0.000 2.356 73 G HA2 -0.418 3.518 3.960 -0.041 0.000 0.296 73 G HA3 -0.418 3.518 3.960 -0.041 0.000 0.296 73 G C 0.310 175.274 174.900 0.106 0.000 1.022 73 G CA 0.693 45.848 45.100 0.092 0.000 0.961 73 G HN 0.768 nan 8.290 nan 0.000 0.510 74 N N -2.273 116.500 118.700 0.120 0.000 2.725 74 N HA -0.195 4.521 4.740 -0.041 0.000 0.249 74 N C 0.443 176.039 175.510 0.145 0.000 1.103 74 N CA 1.372 54.483 53.050 0.102 0.000 0.707 74 N CB -1.210 37.306 38.487 0.048 0.000 1.043 74 N HN 0.783 nan 8.380 nan 0.000 0.553 75 I N 0.424 121.136 120.570 0.237 0.000 2.452 75 I HA 0.038 4.184 4.170 -0.041 0.000 0.287 75 I C 1.750 178.140 176.117 0.455 0.000 1.079 75 I CA 0.285 61.760 61.300 0.292 0.000 1.387 75 I CB 0.831 38.973 38.000 0.238 0.000 1.404 75 I HN 0.298 nan 8.210 nan 0.000 0.522 76 T N 0.108 114.871 114.554 0.349 0.000 2.990 76 T HA 0.204 4.529 4.350 -0.041 0.000 0.250 76 T C -0.037 174.917 174.700 0.423 0.000 1.041 76 T CA -0.059 62.228 62.100 0.311 0.000 1.010 76 T CB -0.043 68.931 68.868 0.177 0.000 1.003 76 T HN 0.690 nan 8.240 nan 0.000 0.499 77 D N 0.609 121.282 120.400 0.454 0.000 2.639 77 D HA 0.560 5.175 4.640 -0.041 0.000 0.271 77 D C -0.982 175.545 176.300 0.378 0.000 1.254 77 D CA -1.153 53.081 54.000 0.390 0.000 0.810 77 D CB 0.674 41.549 40.800 0.124 0.000 1.351 77 D HN 0.311 nan 8.370 nan 0.000 0.427 78 F N -2.810 117.237 119.950 0.162 0.000 2.693 78 F HA 0.807 5.309 4.527 -0.041 0.000 0.309 78 F C -1.113 174.721 175.800 0.056 0.000 1.129 78 F CA -1.254 56.780 58.000 0.058 0.000 0.948 78 F CB 1.279 40.255 39.000 -0.041 0.000 1.315 78 F HN 0.199 nan 8.300 nan 0.000 0.447 79 R N 0.830 121.477 120.500 0.244 0.000 2.404 79 R HA 0.767 5.083 4.340 -0.041 0.000 0.291 79 R C -0.685 175.795 176.300 0.300 0.000 1.025 79 R CA -0.478 55.712 56.100 0.149 0.000 0.991 79 R CB 1.619 31.981 30.300 0.103 0.000 1.053 79 R HN 0.912 nan 8.270 nan 0.000 0.479 80 T N -0.061 114.614 114.554 0.201 0.000 2.889 80 T HA 0.273 4.598 4.350 -0.041 0.000 0.315 80 T C -0.962 173.781 174.700 0.073 0.000 1.291 80 T CA -0.588 61.647 62.100 0.225 0.000 1.028 80 T CB 1.177 70.316 68.868 0.452 0.000 1.235 80 T HN 0.500 nan 8.240 nan 0.000 0.491 81 S N 1.967 117.686 115.700 0.032 0.000 2.546 81 S HA 0.343 4.789 4.470 -0.041 0.000 0.290 81 S C 1.688 176.227 174.600 -0.102 0.000 1.290 81 S CA 0.252 58.436 58.200 -0.027 0.000 1.069 81 S CB 0.226 63.407 63.200 -0.033 0.000 0.846 81 S HN 0.925 nan 8.310 nan 0.000 0.495 82 A N 4.818 127.547 122.820 -0.151 0.000 2.070 82 A HA 0.096 4.392 4.320 -0.041 0.000 0.220 82 A C 2.278 179.724 177.584 -0.229 0.000 1.159 82 A CA 1.657 53.507 52.037 -0.311 0.000 0.656 82 A CB -1.082 17.591 19.000 -0.546 0.000 0.800 82 A HN 1.257 nan 8.150 nan 0.000 0.453 83 A N -0.266 122.463 122.820 -0.152 0.000 2.066 83 A HA -0.067 4.229 4.320 -0.041 0.000 0.218 83 A C 1.428 178.920 177.584 -0.152 0.000 1.157 83 A CA 1.457 53.420 52.037 -0.124 0.000 0.670 83 A CB -0.288 18.663 19.000 -0.081 0.000 0.804 83 A HN 0.421 nan 8.150 nan 0.000 0.453 84 D N -0.308 119.957 120.400 -0.225 0.000 2.355 84 D HA 0.132 4.747 4.640 -0.041 0.000 0.218 84 D C 0.748 176.759 176.300 -0.481 0.000 1.004 84 D CA 0.649 54.401 54.000 -0.412 0.000 0.880 84 D CB 0.018 40.447 40.800 -0.618 0.000 0.911 84 D HN 0.732 nan 8.370 nan 0.000 0.528 85 I N -4.515 115.916 120.570 -0.231 0.000 2.934 85 I HA 0.483 4.628 4.170 -0.041 0.000 0.306 85 I C -0.713 175.476 176.117 0.119 0.000 1.110 85 I CA -1.544 59.744 61.300 -0.020 0.000 1.019 85 I CB 1.850 39.898 38.000 0.080 0.000 1.227 85 I HN -0.239 nan 8.210 nan 0.000 0.434 86 W N 4.418 125.783 121.300 0.108 0.000 2.210 86 W HA 0.501 5.143 4.660 -0.031 0.000 0.330 86 W C -0.337 176.208 176.519 0.043 0.000 1.334 86 W CA 0.727 58.139 57.345 0.112 0.000 1.227 86 W CB 0.871 30.505 29.460 0.291 0.000 1.178 86 W HN 0.781 nan 8.180 nan 0.000 0.560 87 T N 4.899 118.818 114.554 -1.058 0.000 2.900 87 T HA 0.556 4.882 4.350 -0.041 0.000 0.295 87 T C -2.584 170.954 174.700 -1.936 0.000 1.044 87 T CA -2.142 59.197 62.100 -1.268 0.000 0.995 87 T CB 1.722 70.251 68.868 -0.565 0.000 1.072 87 T HN 0.347 nan 8.240 nan 0.000 0.473 88 P HA 0.216 nan 4.420 nan 0.000 0.272 88 P C -0.378 176.698 177.300 -0.373 0.000 1.223 88 P CA -0.176 62.382 63.100 -0.903 0.000 0.784 88 P CB 0.578 31.991 31.700 -0.478 0.000 0.923 89 D N 1.902 122.255 120.400 -0.079 0.000 3.134 89 D HA 0.066 4.681 4.640 -0.041 0.000 0.248 89 D C 0.201 176.590 176.300 0.148 0.000 1.273 89 D CA -0.352 53.685 54.000 0.061 0.000 0.904 89 D CB -0.533 40.383 40.800 0.193 0.000 1.089 89 D HN 0.050 nan 8.370 nan 0.000 0.478 90 I N 1.230 121.861 120.570 0.103 0.000 2.598 90 I HA 0.109 4.255 4.170 -0.041 0.000 0.284 90 I C 0.619 176.836 176.117 0.168 0.000 1.140 90 I CA 0.198 61.590 61.300 0.153 0.000 1.420 90 I CB 0.267 38.349 38.000 0.136 0.000 1.387 90 I HN 0.001 nan 8.210 nan 0.000 0.553 91 T N 5.079 119.720 114.554 0.144 0.000 2.893 91 T HA 0.596 4.921 4.350 -0.041 0.000 0.293 91 T C -0.046 174.566 174.700 -0.147 0.000 1.027 91 T CA -0.614 61.535 62.100 0.083 0.000 0.988 91 T CB 1.956 70.941 68.868 0.194 0.000 1.043 91 T HN 0.673 nan 8.240 nan 0.000 0.461 92 A N 2.011 124.728 122.820 -0.170 0.000 2.396 92 A HA 0.402 4.698 4.320 -0.041 0.000 0.279 92 A C 0.388 177.819 177.584 -0.256 0.000 1.165 92 A CA -0.139 51.531 52.037 -0.612 0.000 0.824 92 A CB -0.295 18.408 19.000 -0.495 0.000 1.100 92 A HN 0.897 nan 8.150 nan 0.000 0.516 93 Y N 1.989 122.185 120.300 -0.174 0.000 2.439 93 Y HA -0.091 4.437 4.550 -0.036 0.000 0.292 93 Y C 2.192 178.107 175.900 0.025 0.000 1.130 93 Y CA 1.392 59.519 58.100 0.045 0.000 1.254 93 Y CB -0.117 38.382 38.460 0.064 0.000 1.000 93 Y HN 0.718 nan 8.280 nan 0.000 0.554 94 S N -1.275 114.472 115.700 0.077 0.000 2.588 94 S HA 0.209 4.654 4.470 -0.041 0.000 0.245 94 S C 0.442 175.108 174.600 0.109 0.000 1.021 94 S CA -0.374 57.886 58.200 0.099 0.000 1.006 94 S CB -0.599 62.663 63.200 0.104 0.000 0.830 94 S HN 0.204 nan 8.310 nan 0.000 0.468 95 S N 1.558 117.299 115.700 0.068 0.000 2.572 95 S HA 0.290 4.735 4.470 -0.041 0.000 0.279 95 S C 1.022 175.664 174.600 0.071 0.000 1.341 95 S CA 0.299 58.552 58.200 0.087 0.000 1.043 95 S CB 0.936 64.163 63.200 0.046 0.000 0.887 95 S HN 0.554 nan 8.310 nan 0.000 0.516 96 T N 0.113 114.708 114.554 0.068 0.000 3.010 96 T HA 0.380 4.705 4.350 -0.041 0.000 0.257 96 T C 0.520 175.233 174.700 0.022 0.000 1.020 96 T CA -0.461 61.660 62.100 0.036 0.000 0.938 96 T CB -0.121 68.760 68.868 0.021 0.000 1.049 96 T HN 0.684 nan 8.240 nan 0.000 0.522 97 R N 1.005 121.522 120.500 0.028 0.000 2.774 97 R HA 0.549 4.865 4.340 -0.041 0.000 0.272 97 R C -3.152 173.156 176.300 0.015 0.000 1.000 97 R CA -2.256 53.854 56.100 0.016 0.000 0.906 97 R CB 1.047 31.358 30.300 0.019 0.000 1.227 97 R HN 0.039 nan 8.270 nan 0.000 0.468 98 P HA 0.011 nan 4.420 nan 0.000 0.265 98 P C -0.399 176.909 177.300 0.014 0.000 1.193 98 P CA -0.221 62.877 63.100 -0.005 0.000 0.765 98 P CB 0.431 32.123 31.700 -0.013 0.000 0.823 99 V N 4.211 124.138 119.914 0.022 0.000 2.673 99 V HA -0.033 4.062 4.120 -0.041 0.000 0.303 99 V C 0.755 176.859 176.094 0.016 0.000 1.046 99 V CA 0.436 62.760 62.300 0.040 0.000 1.126 99 V CB -0.056 31.808 31.823 0.068 0.000 0.934 99 V HN 0.504 nan 8.190 nan 0.000 0.487 100 Q N 3.023 122.827 119.800 0.005 0.000 2.325 100 Q HA 0.463 4.779 4.340 -0.041 0.000 0.262 100 Q C -0.981 175.002 176.000 -0.029 0.000 0.968 100 Q CA -0.591 55.206 55.803 -0.009 0.000 0.877 100 Q CB 2.135 30.868 28.738 -0.008 0.000 1.253 100 Q HN 0.610 nan 8.270 nan 0.000 0.448 101 V N 4.816 124.716 119.914 -0.024 0.000 2.498 101 V HA 0.109 4.204 4.120 -0.041 0.000 0.279 101 V C 0.875 176.946 176.094 -0.038 0.000 1.048 101 V CA 0.109 62.387 62.300 -0.036 0.000 0.967 101 V CB 0.949 32.764 31.823 -0.014 0.000 0.988 101 V HN 0.792 nan 8.190 nan 0.000 0.473 102 L N 3.290 124.480 121.223 -0.055 0.000 2.638 102 L HA 0.224 4.540 4.340 -0.041 0.000 0.232 102 L C 0.899 177.738 176.870 -0.053 0.000 1.099 102 L CA 0.207 55.020 54.840 -0.046 0.000 0.883 102 L CB 0.351 42.387 42.059 -0.039 0.000 1.136 102 L HN 0.755 nan 8.230 nan 0.000 0.492 103 S N -0.595 115.062 115.700 -0.072 0.000 2.607 103 S HA 0.663 5.109 4.470 -0.041 0.000 0.303 103 S C -2.685 171.889 174.600 -0.044 0.000 1.086 103 S CA -1.489 56.660 58.200 -0.085 0.000 0.995 103 S CB 1.425 64.527 63.200 -0.162 0.000 1.084 103 S HN -0.161 nan 8.310 nan 0.000 0.507 104 P HA 0.120 nan 4.420 nan 0.000 0.267 104 P C -0.924 176.410 177.300 0.057 0.000 1.200 104 P CA -0.105 63.000 63.100 0.008 0.000 0.772 104 P CB 0.261 31.962 31.700 0.003 0.000 0.855 105 Q N 2.441 122.300 119.800 0.098 0.000 2.673 105 Q HA 0.426 4.741 4.340 -0.041 0.000 0.224 105 Q C -0.169 175.935 176.000 0.174 0.000 1.226 105 Q CA 0.061 55.995 55.803 0.218 0.000 1.019 105 Q CB 0.072 28.904 28.738 0.157 0.000 1.312 105 Q HN 0.492 nan 8.270 nan 0.000 0.566 106 I N 0.578 121.289 120.570 0.235 0.000 2.569 106 I HA 0.614 4.759 4.170 -0.041 0.000 0.290 106 I C -0.562 175.664 176.117 0.182 0.000 1.088 106 I CA -0.966 60.408 61.300 0.123 0.000 1.047 106 I CB 2.145 40.191 38.000 0.076 0.000 1.237 106 I HN 0.281 nan 8.210 nan 0.000 0.421 107 A N 5.453 128.309 122.820 0.059 0.000 2.322 107 A HA 0.906 5.202 4.320 -0.041 0.000 0.327 107 A C -0.972 176.586 177.584 -0.043 0.000 1.134 107 A CA -0.602 51.458 52.037 0.039 0.000 0.831 107 A CB 1.746 20.684 19.000 -0.103 0.000 1.288 107 A HN 0.401 nan 8.150 nan 0.000 0.472 108 V N 1.030 120.883 119.914 -0.102 0.000 2.417 108 V HA 0.483 4.579 4.120 -0.041 0.000 0.291 108 V C -0.572 175.354 176.094 -0.280 0.000 1.024 108 V CA -0.417 61.783 62.300 -0.167 0.000 0.861 108 V CB 1.404 33.160 31.823 -0.111 0.000 0.985 108 V HN 0.618 nan 8.190 nan 0.000 0.436 109 V N 4.019 123.662 119.914 -0.451 0.000 2.448 109 V HA 0.537 4.633 4.120 -0.041 0.000 0.295 109 V C 0.233 176.158 176.094 -0.282 0.000 1.025 109 V CA -0.316 61.709 62.300 -0.458 0.000 0.859 109 V CB 2.052 33.465 31.823 -0.683 0.000 0.988 109 V HN 0.942 nan 8.190 nan 0.000 0.431 110 T N 2.147 116.589 114.554 -0.186 0.000 2.945 110 T HA 0.305 4.631 4.350 -0.041 0.000 0.286 110 T C 1.115 175.514 174.700 -0.502 0.000 1.025 110 T CA -0.110 61.864 62.100 -0.209 0.000 1.039 110 T CB 1.195 69.893 68.868 -0.284 0.000 1.068 110 T HN 0.983 nan 8.240 nan 0.000 0.497 111 H N 0.555 119.070 119.070 -0.925 0.000 2.489 111 H HA -0.067 4.465 4.556 -0.041 0.000 0.293 111 H C 1.391 176.221 175.328 -0.831 0.000 1.066 111 H CA 1.719 56.720 56.048 -1.745 0.000 1.305 111 H CB -0.202 28.641 29.762 -1.532 0.000 1.386 111 H HN 0.556 nan 8.280 nan 0.000 0.551 112 D N -0.170 119.681 120.400 -0.914 0.000 2.363 112 D HA 0.044 4.659 4.640 -0.041 0.000 0.226 112 D C 1.665 177.792 176.300 -0.287 0.000 1.020 112 D CA 0.665 54.366 54.000 -0.498 0.000 0.892 112 D CB -0.500 40.010 40.800 -0.483 0.000 0.900 112 D HN 0.679 nan 8.370 nan 0.000 0.531 113 G N 0.176 108.818 108.800 -0.264 0.000 2.157 113 G HA2 -0.254 3.681 3.960 -0.041 0.000 0.239 113 G HA3 -0.254 3.681 3.960 -0.041 0.000 0.239 113 G C 0.262 175.069 174.900 -0.156 0.000 0.982 113 G CA 0.279 45.307 45.100 -0.119 0.000 0.650 113 G HN 0.766 nan 8.290 nan 0.000 0.527 114 S N -0.694 114.868 115.700 -0.230 0.000 2.562 114 S HA 0.756 5.202 4.470 -0.041 0.000 0.275 114 S C -0.034 174.348 174.600 -0.363 0.000 1.281 114 S CA -0.360 57.676 58.200 -0.272 0.000 1.045 114 S CB 2.784 65.840 63.200 -0.240 0.000 0.962 114 S HN 1.036 nan 8.310 nan 0.000 0.503 115 V N 3.561 123.121 119.914 -0.591 0.000 2.540 115 V HA 0.560 4.656 4.120 -0.041 0.000 0.302 115 V C -0.358 175.306 176.094 -0.718 0.000 1.035 115 V CA -0.703 61.146 62.300 -0.752 0.000 0.873 115 V CB 1.567 32.628 31.823 -1.270 0.000 0.992 115 V HN 1.037 nan 8.190 nan 0.000 0.428 116 M N 5.880 125.224 119.600 -0.427 0.000 2.243 116 M HA 0.726 5.181 4.480 -0.041 0.000 0.324 116 M C -2.052 174.201 176.300 -0.079 0.000 1.031 116 M CA -0.382 54.773 55.300 -0.242 0.000 0.949 116 M CB 1.518 34.023 32.600 -0.160 0.000 1.615 116 M HN 0.607 nan 8.290 nan 0.000 0.430 117 F N 6.968 126.808 119.950 -0.184 0.000 2.562 117 F HA 0.628 5.136 4.527 -0.032 0.000 0.319 117 F C -1.893 173.887 175.800 -0.033 0.000 1.154 117 F CA -1.246 56.714 58.000 -0.067 0.000 0.931 117 F CB 1.374 40.416 39.000 0.069 0.000 1.198 117 F HN 0.538 nan 8.300 nan 0.000 0.444 118 I N 8.350 128.680 120.570 -0.400 0.000 2.698 118 I HA 0.255 4.400 4.170 -0.041 0.000 0.276 118 I C -2.535 173.268 176.117 -0.522 0.000 1.166 118 I CA -1.587 59.466 61.300 -0.411 0.000 1.101 118 I CB 1.157 39.015 38.000 -0.237 0.000 1.305 118 I HN 0.308 nan 8.210 nan 0.000 0.526 119 P HA 0.287 nan 4.420 nan 0.000 0.281 119 P C -0.380 176.762 177.300 -0.263 0.000 1.252 119 P CA -0.159 62.657 63.100 -0.472 0.000 0.778 119 P CB 1.648 33.051 31.700 -0.494 0.000 0.895 120 A N 4.103 126.793 122.820 -0.217 0.000 2.328 120 A HA 0.439 4.735 4.320 -0.041 0.000 0.284 120 A C -0.031 177.463 177.584 -0.151 0.000 1.160 120 A CA -0.244 51.742 52.037 -0.085 0.000 0.818 120 A CB 0.230 19.197 19.000 -0.054 0.000 1.087 120 A HN 0.592 nan 8.150 nan 0.000 0.504 121 Q N 0.582 120.198 119.800 -0.305 0.000 2.389 121 Q HA 0.491 4.807 4.340 -0.041 0.000 0.277 121 Q C -0.696 175.076 176.000 -0.380 0.000 1.082 121 Q CA -0.733 54.857 55.803 -0.355 0.000 0.810 121 Q CB 2.882 31.368 28.738 -0.421 0.000 1.374 121 Q HN 0.776 nan 8.270 nan 0.000 0.422 122 R N 2.061 122.463 120.500 -0.162 0.000 2.295 122 R HA 0.513 4.829 4.340 -0.041 0.000 0.324 122 R C -1.676 174.648 176.300 0.040 0.000 0.968 122 R CA -0.587 55.480 56.100 -0.055 0.000 0.837 122 R CB 0.697 30.986 30.300 -0.017 0.000 1.133 122 R HN 0.544 nan 8.270 nan 0.000 0.450 123 L N 2.994 124.320 121.223 0.171 0.000 2.341 123 L HA 0.451 4.766 4.340 -0.041 0.000 0.278 123 L C -1.117 175.916 176.870 0.272 0.000 1.005 123 L CA 0.017 55.017 54.840 0.266 0.000 0.818 123 L CB 2.296 44.632 42.059 0.463 0.000 1.259 123 L HN 0.527 nan 8.230 nan 0.000 0.418 124 S N 5.291 121.104 115.700 0.189 0.000 2.457 124 S HA 0.743 5.189 4.470 -0.041 0.000 0.289 124 S C -0.722 173.998 174.600 0.199 0.000 1.163 124 S CA -0.345 57.932 58.200 0.128 0.000 1.078 124 S CB 0.402 63.628 63.200 0.044 0.000 0.987 124 S HN 0.515 nan 8.310 nan 0.000 0.482 125 F N 0.014 119.963 119.950 -0.002 0.000 2.692 125 F HA 0.698 5.196 4.527 -0.049 0.000 0.320 125 F C -0.833 174.959 175.800 -0.012 0.000 1.123 125 F CA -1.686 56.303 58.000 -0.018 0.000 0.961 125 F CB 0.955 39.927 39.000 -0.047 0.000 1.383 125 F HN 0.256 nan 8.300 nan 0.000 0.483 126 M N 2.713 122.376 119.600 0.104 0.000 2.184 126 M HA 0.405 4.861 4.480 -0.041 0.000 0.351 126 M C -0.907 175.370 176.300 -0.038 0.000 1.395 126 M CA -0.085 55.216 55.300 0.003 0.000 1.117 126 M CB 0.695 33.339 32.600 0.074 0.000 1.708 126 M HN 0.731 nan 8.290 nan 0.000 0.468 127 c N 3.780 122.292 118.600 -0.146 0.000 3.050 127 c HA 0.259 4.805 4.570 -0.041 0.000 0.416 127 c C -1.404 172.644 174.090 -0.071 0.000 0.994 127 c CA -0.987 55.273 56.329 -0.114 0.000 1.222 127 c CB 1.140 43.444 42.510 -0.344 0.000 1.612 127 c HN 0.894 nan 8.230 nan 0.000 0.550 128 D N 6.892 127.283 120.400 -0.016 0.000 2.365 128 D HA 0.398 5.014 4.640 -0.041 0.000 0.237 128 D C -1.479 174.811 176.300 -0.017 0.000 1.190 128 D CA -1.680 52.309 54.000 -0.017 0.000 0.867 128 D CB 1.439 42.233 40.800 -0.011 0.000 1.050 128 D HN 0.534 nan 8.370 nan 0.000 0.491 129 P HA 0.101 nan 4.420 nan 0.000 0.249 129 P C -0.287 176.963 177.300 -0.083 0.000 1.544 129 P CA -0.329 62.744 63.100 -0.046 0.000 0.932 129 P CB -0.212 31.500 31.700 0.020 0.000 1.524 130 T N 0.571 115.088 114.554 -0.063 0.000 2.902 130 T HA 0.338 4.663 4.350 -0.041 0.000 0.301 130 T C 1.501 176.147 174.700 -0.090 0.000 1.012 130 T CA 1.402 63.468 62.100 -0.058 0.000 1.151 130 T CB 0.109 68.953 68.868 -0.039 0.000 0.946 130 T HN 0.385 nan 8.240 nan 0.000 0.542 131 G N 1.937 110.691 108.800 -0.078 0.000 2.194 131 G HA2 -0.289 3.647 3.960 -0.041 0.000 0.236 131 G HA3 -0.289 3.647 3.960 -0.041 0.000 0.236 131 G C 1.094 175.923 174.900 -0.120 0.000 0.987 131 G CA 0.204 45.251 45.100 -0.089 0.000 0.635 131 G HN 0.685 nan 8.290 nan 0.000 0.520 132 V N 2.080 121.906 119.914 -0.147 0.000 2.469 132 V HA -0.055 4.041 4.120 -0.041 0.000 0.251 132 V C 2.162 178.243 176.094 -0.022 0.000 1.064 132 V CA 2.950 65.153 62.300 -0.162 0.000 1.066 132 V CB -0.149 31.604 31.823 -0.117 0.000 0.667 132 V HN 0.694 nan 8.190 nan 0.000 0.461 133 D N -0.317 120.083 120.400 -0.000 0.000 2.370 133 D HA 0.073 4.688 4.640 -0.041 0.000 0.230 133 D C 0.628 176.926 176.300 -0.003 0.000 1.143 133 D CA 0.640 54.651 54.000 0.017 0.000 0.834 133 D CB -0.066 40.748 40.800 0.025 0.000 0.944 133 D HN 0.595 nan 8.370 nan 0.000 0.504 134 S N -1.511 114.176 115.700 -0.021 0.000 2.726 134 S HA 0.321 4.766 4.470 -0.041 0.000 0.308 134 S C 0.938 175.523 174.600 -0.024 0.000 1.115 134 S CA -0.786 57.401 58.200 -0.023 0.000 0.965 134 S CB 2.429 65.611 63.200 -0.030 0.000 1.145 134 S HN -0.032 nan 8.310 nan 0.000 0.532 135 E N 0.195 120.382 120.200 -0.020 0.000 2.110 135 E HA -0.161 4.164 4.350 -0.041 0.000 0.193 135 E C 1.245 177.829 176.600 -0.026 0.000 0.988 135 E CA 1.402 57.791 56.400 -0.018 0.000 0.804 135 E CB -0.073 29.619 29.700 -0.014 0.000 0.745 135 E HN 0.733 nan 8.360 nan 0.000 0.458 136 E N -0.460 119.718 120.200 -0.036 0.000 2.158 136 E HA 0.115 4.441 4.350 -0.041 0.000 0.191 136 E C 0.841 177.399 176.600 -0.071 0.000 0.982 136 E CA 0.701 57.075 56.400 -0.044 0.000 0.823 136 E CB 0.060 29.735 29.700 -0.042 0.000 0.766 136 E HN 0.360 nan 8.360 nan 0.000 0.468 137 G N -0.018 108.724 108.800 -0.097 0.000 2.728 137 G HA2 0.055 3.990 3.960 -0.041 0.000 0.294 137 G HA3 0.055 3.990 3.960 -0.041 0.000 0.294 137 G C -0.259 174.490 174.900 -0.253 0.000 1.342 137 G CA -0.659 44.334 45.100 -0.179 0.000 0.866 137 G HN 0.538 nan 8.290 nan 0.000 0.534 138 A N -0.979 121.548 122.820 -0.488 0.000 2.269 138 A HA 0.947 5.243 4.320 -0.041 0.000 0.319 138 A C 0.382 177.731 177.584 -0.392 0.000 1.110 138 A CA 0.622 52.367 52.037 -0.488 0.000 0.847 138 A CB 1.494 20.072 19.000 -0.702 0.000 1.161 138 A HN 1.632 nan 8.150 nan 0.000 0.497 139 T N 0.197 114.662 114.554 -0.149 0.000 2.881 139 T HA 0.539 4.864 4.350 -0.041 0.000 0.290 139 T C -1.084 173.691 174.700 0.126 0.000 1.000 139 T CA -0.141 61.969 62.100 0.017 0.000 0.978 139 T CB 0.807 69.679 68.868 0.006 0.000 0.997 139 T HN 0.736 nan 8.240 nan 0.000 0.443 140 c N 2.455 121.201 118.600 0.244 0.000 2.797 140 c HA 0.955 5.501 4.570 -0.041 0.000 0.306 140 c C -0.318 173.885 174.090 0.189 0.000 1.207 140 c CA -0.612 55.878 56.329 0.268 0.000 1.507 140 c CB 1.221 43.985 42.510 0.423 0.000 2.028 140 c HN 1.042 nan 8.230 nan 0.000 0.475 141 A N 1.599 124.514 122.820 0.159 0.000 2.374 141 A HA 0.833 5.128 4.320 -0.041 0.000 0.305 141 A C -1.272 176.289 177.584 -0.038 0.000 1.053 141 A CA -0.441 51.617 52.037 0.035 0.000 0.726 141 A CB 1.472 20.494 19.000 0.036 0.000 1.229 141 A HN 1.308 nan 8.150 nan 0.000 0.431 142 V N 2.682 122.463 119.914 -0.222 0.000 2.686 142 V HA 0.604 4.700 4.120 -0.041 0.000 0.306 142 V C -0.970 174.926 176.094 -0.329 0.000 1.065 142 V CA -0.697 61.372 62.300 -0.386 0.000 0.894 142 V CB 1.882 33.171 31.823 -0.890 0.000 1.004 142 V HN 0.886 nan 8.190 nan 0.000 0.424 143 K N 5.857 126.093 120.400 -0.272 0.000 2.159 143 K HA 0.626 4.921 4.320 -0.041 0.000 0.266 143 K C -1.475 174.838 176.600 -0.477 0.000 0.975 143 K CA -0.153 56.059 56.287 -0.125 0.000 0.865 143 K CB 1.713 34.308 32.500 0.158 0.000 1.087 143 K HN 0.586 nan 8.250 nan 0.000 0.446 144 F N 0.475 120.272 119.950 -0.254 0.000 2.508 144 F HA 0.673 5.170 4.527 -0.049 0.000 0.325 144 F C 0.806 176.400 175.800 -0.342 0.000 1.090 144 F CA -0.337 57.452 58.000 -0.352 0.000 0.945 144 F CB 2.450 41.435 39.000 -0.025 0.000 1.156 144 F HN 0.654 nan 8.300 nan 0.000 0.463 145 G N 0.268 108.881 108.800 -0.312 0.000 2.349 145 G HA2 0.334 4.269 3.960 -0.041 0.000 0.294 145 G HA3 0.334 4.269 3.960 -0.041 0.000 0.294 145 G C -1.620 173.421 174.900 0.236 0.000 1.380 145 G CA -0.916 44.231 45.100 0.079 0.000 0.811 145 G HN 0.598 nan 8.290 nan 0.000 0.519 146 S N -0.636 115.281 115.700 0.361 0.000 2.560 146 S HA 0.135 4.581 4.470 -0.041 0.000 0.284 146 S C 0.963 175.880 174.600 0.529 0.000 1.327 146 S CA 0.066 58.514 58.200 0.414 0.000 1.055 146 S CB 0.259 63.710 63.200 0.418 0.000 0.868 146 S HN 0.565 nan 8.310 nan 0.000 0.506 147 W N 4.304 125.774 121.300 0.282 0.000 2.494 147 W HA 0.017 4.656 4.660 -0.035 0.000 0.286 147 W C 1.238 177.819 176.519 0.102 0.000 1.218 147 W CA 1.358 58.834 57.345 0.219 0.000 1.313 147 W CB 0.090 29.638 29.460 0.146 0.000 1.105 147 W HN 0.697 nan 8.180 nan 0.000 0.561 148 V N -3.379 116.615 119.914 0.132 0.000 3.548 148 V HA 0.274 4.369 4.120 -0.041 0.000 0.279 148 V C -0.412 175.590 176.094 -0.153 0.000 1.446 148 V CA -0.191 62.047 62.300 -0.104 0.000 1.023 148 V CB -0.881 30.853 31.823 -0.148 0.000 0.820 148 V HN -0.065 nan 8.190 nan 0.000 0.438 149 Y N 2.438 122.821 120.300 0.138 0.000 2.361 149 Y HA 0.706 5.231 4.550 -0.043 0.000 0.332 149 Y C 1.151 177.113 175.900 0.102 0.000 1.101 149 Y CA 0.087 58.258 58.100 0.118 0.000 1.137 149 Y CB 1.708 40.249 38.460 0.134 0.000 1.207 149 Y HN 0.293 nan 8.280 nan 0.000 0.463 150 S N 0.388 116.173 115.700 0.141 0.000 2.661 150 S HA 0.319 4.764 4.470 -0.041 0.000 0.265 150 S C 1.409 175.930 174.600 -0.131 0.000 1.225 150 S CA -0.248 57.790 58.200 -0.270 0.000 0.986 150 S CB 0.904 63.746 63.200 -0.597 0.000 1.008 150 S HN 0.921 nan 8.310 nan 0.000 0.565 151 G N -0.592 108.023 108.800 -0.308 0.000 2.679 151 G HA2 0.030 3.966 3.960 -0.041 0.000 0.212 151 G HA3 0.030 3.966 3.960 -0.041 0.000 0.212 151 G C 0.566 175.475 174.900 0.016 0.000 1.137 151 G CA 0.047 45.073 45.100 -0.124 0.000 0.787 151 G HN 0.582 nan 8.290 nan 0.000 0.534 152 F N 0.576 120.480 119.950 -0.076 0.000 2.661 152 F HA 0.227 4.730 4.527 -0.041 0.000 0.298 152 F C 2.216 178.009 175.800 -0.012 0.000 1.137 152 F CA 0.239 58.216 58.000 -0.038 0.000 1.454 152 F CB 0.227 39.200 39.000 -0.044 0.000 1.103 152 F HN 0.206 nan 8.300 nan 0.000 0.577 153 E N -0.639 119.670 120.200 0.182 0.000 2.288 153 E HA 0.267 4.593 4.350 -0.041 0.000 0.200 153 E C 0.229 176.822 176.600 -0.013 0.000 0.880 153 E CA 0.440 56.892 56.400 0.087 0.000 0.971 153 E CB 0.749 30.558 29.700 0.181 0.000 0.954 153 E HN 0.050 nan 8.360 nan 0.000 0.489 154 I N 1.944 122.530 120.570 0.026 0.000 2.411 154 I HA 0.230 4.375 4.170 -0.041 0.000 0.284 154 I C -0.985 175.178 176.117 0.076 0.000 1.012 154 I CA -0.799 60.517 61.300 0.025 0.000 1.119 154 I CB 1.429 39.450 38.000 0.034 0.000 1.261 154 I HN -0.022 nan 8.210 nan 0.000 0.448 155 D N 7.203 127.648 120.400 0.074 0.000 2.225 155 D HA 0.463 5.079 4.640 -0.041 0.000 0.248 155 D C -0.686 175.670 176.300 0.094 0.000 1.096 155 D CA -0.021 54.029 54.000 0.083 0.000 0.863 155 D CB 1.297 42.144 40.800 0.077 0.000 1.156 155 D HN 0.306 nan 8.370 nan 0.000 0.450 156 L N 3.434 124.717 121.223 0.100 0.000 2.322 156 L HA 0.503 4.818 4.340 -0.041 0.000 0.279 156 L C 0.594 177.516 176.870 0.086 0.000 1.036 156 L CA -0.701 54.201 54.840 0.103 0.000 0.807 156 L CB 1.282 43.414 42.059 0.122 0.000 1.226 156 L HN 0.217 nan 8.230 nan 0.000 0.433 157 K N 0.775 121.221 120.400 0.076 0.000 2.444 157 K HA 0.692 4.988 4.320 -0.041 0.000 0.252 157 K C -0.839 175.790 176.600 0.048 0.000 0.993 157 K CA -0.835 55.488 56.287 0.060 0.000 0.847 157 K CB 2.440 34.971 32.500 0.052 0.000 1.340 157 K HN 0.648 nan 8.250 nan 0.000 0.446 158 T N -2.788 111.790 114.554 0.041 0.000 2.908 158 T HA 0.283 4.609 4.350 -0.041 0.000 0.290 158 T C -0.006 174.706 174.700 0.021 0.000 1.034 158 T CA -0.729 61.388 62.100 0.028 0.000 1.010 158 T CB 1.558 70.451 68.868 0.042 0.000 1.068 158 T HN 0.376 nan 8.240 nan 0.000 0.481 159 D N 0.587 120.993 120.400 0.010 0.000 2.213 159 D HA 0.112 4.728 4.640 -0.041 0.000 0.205 159 D C 0.788 177.095 176.300 0.012 0.000 0.961 159 D CA 1.083 55.088 54.000 0.008 0.000 0.853 159 D CB 0.600 41.399 40.800 -0.001 0.000 0.967 159 D HN 0.689 nan 8.370 nan 0.000 0.496 160 T N -0.237 114.327 114.554 0.016 0.000 2.883 160 T HA 0.194 4.519 4.350 -0.041 0.000 0.301 160 T C -0.840 173.876 174.700 0.027 0.000 1.158 160 T CA -0.719 61.393 62.100 0.019 0.000 1.007 160 T CB 1.905 70.783 68.868 0.017 0.000 1.186 160 T HN -0.161 nan 8.240 nan 0.000 0.499 161 D N 1.251 121.666 120.400 0.026 0.000 2.339 161 D HA 0.096 4.711 4.640 -0.041 0.000 0.217 161 D C 0.113 176.430 176.300 0.027 0.000 1.050 161 D CA 0.125 54.143 54.000 0.030 0.000 0.856 161 D CB 0.248 41.064 40.800 0.026 0.000 0.922 161 D HN 0.271 nan 8.370 nan 0.000 0.518 162 Q N 1.043 120.858 119.800 0.025 0.000 2.331 162 Q HA 0.302 4.618 4.340 -0.041 0.000 0.257 162 Q C -0.221 175.796 176.000 0.029 0.000 0.957 162 Q CA -0.721 55.094 55.803 0.021 0.000 0.923 162 Q CB 2.318 31.066 28.738 0.016 0.000 1.212 162 Q HN 0.027 nan 8.270 nan 0.000 0.443 163 V N 2.589 122.520 119.914 0.027 0.000 2.673 163 V HA -0.094 4.001 4.120 -0.041 0.000 0.303 163 V C 0.571 176.687 176.094 0.036 0.000 1.046 163 V CA 0.032 62.357 62.300 0.041 0.000 1.126 163 V CB 0.598 32.430 31.823 0.015 0.000 0.934 163 V HN 0.628 nan 8.190 nan 0.000 0.487 164 D N 4.338 124.768 120.400 0.051 0.000 2.338 164 D HA 0.158 4.774 4.640 -0.041 0.000 0.255 164 D C 0.380 176.712 176.300 0.053 0.000 1.237 164 D CA 0.196 54.224 54.000 0.046 0.000 0.883 164 D CB 0.689 41.519 40.800 0.049 0.000 1.087 164 D HN 0.461 nan 8.370 nan 0.000 0.485 165 L N 2.939 124.191 121.223 0.048 0.000 2.910 165 L HA 0.069 4.384 4.340 -0.041 0.000 0.252 165 L C 1.809 178.738 176.870 0.099 0.000 1.195 165 L CA -0.113 54.770 54.840 0.071 0.000 1.003 165 L CB 0.096 42.161 42.059 0.009 0.000 1.328 165 L HN 0.331 nan 8.230 nan 0.000 0.540 166 S N -1.726 114.019 115.700 0.075 0.000 2.527 166 S HA -0.050 4.396 4.470 -0.041 0.000 0.222 166 S C 1.441 176.088 174.600 0.078 0.000 0.985 166 S CA 0.567 58.809 58.200 0.069 0.000 0.921 166 S CB -0.047 63.184 63.200 0.052 0.000 0.772 166 S HN 0.417 nan 8.310 nan 0.000 0.529 167 S N -0.610 115.138 115.700 0.080 0.000 2.663 167 S HA 0.308 4.753 4.470 -0.041 0.000 0.243 167 S C -0.161 174.481 174.600 0.070 0.000 1.009 167 S CA -0.772 57.465 58.200 0.062 0.000 0.988 167 S CB -0.725 62.489 63.200 0.025 0.000 0.896 167 S HN 0.480 nan 8.310 nan 0.000 0.502 168 Y N 3.164 123.475 120.300 0.018 0.000 2.610 168 Y HA 0.209 4.737 4.550 -0.037 0.000 0.332 168 Y C 0.222 176.183 175.900 0.102 0.000 1.201 168 Y CA -0.825 57.302 58.100 0.045 0.000 1.465 168 Y CB 0.123 38.605 38.460 0.036 0.000 1.283 168 Y HN 0.390 nan 8.280 nan 0.000 0.563 169 Y N 6.472 126.360 120.300 -0.687 0.000 2.605 169 Y HA 0.249 4.782 4.550 -0.028 0.000 0.336 169 Y C 0.958 176.754 175.900 -0.174 0.000 1.111 169 Y CA -0.491 57.383 58.100 -0.376 0.000 1.422 169 Y CB 0.600 38.820 38.460 -0.400 0.000 1.193 169 Y HN 0.792 nan 8.280 nan 0.000 0.526 170 A N 3.565 126.177 122.820 -0.347 0.000 2.019 170 A HA -0.102 4.194 4.320 -0.041 0.000 0.219 170 A C 1.715 179.007 177.584 -0.487 0.000 1.164 170 A CA 1.759 53.626 52.037 -0.283 0.000 0.644 170 A CB -0.353 18.557 19.000 -0.151 0.000 0.805 170 A HN 0.636 nan 8.150 nan 0.000 0.449 171 S N -0.253 114.762 115.700 -1.141 0.000 2.588 171 S HA 0.239 4.685 4.470 -0.041 0.000 0.245 171 S C 0.503 174.736 174.600 -0.612 0.000 1.021 171 S CA -0.046 57.685 58.200 -0.782 0.000 1.006 171 S CB -0.091 62.783 63.200 -0.543 0.000 0.830 171 S HN 0.505 nan 8.310 nan 0.000 0.468 172 S N 1.754 117.169 115.700 -0.476 0.000 2.566 172 S HA 0.088 4.533 4.470 -0.041 0.000 0.280 172 S C 1.458 176.047 174.600 -0.017 0.000 1.343 172 S CA -0.188 58.020 58.200 0.014 0.000 1.036 172 S CB 0.417 63.709 63.200 0.152 0.000 0.866 172 S HN 0.215 nan 8.310 nan 0.000 0.526 173 K N 1.930 122.299 120.400 -0.052 0.000 2.209 173 K HA -0.044 4.252 4.320 -0.041 0.000 0.204 173 K C -0.195 176.110 176.600 -0.491 0.000 1.048 173 K CA 1.317 57.407 56.287 -0.328 0.000 0.940 173 K CB -0.288 31.897 32.500 -0.525 0.000 0.729 173 K HN 0.652 nan 8.250 nan 0.000 0.451 174 Y N 1.164 121.572 120.300 0.181 0.000 2.429 174 Y HA 0.207 4.730 4.550 -0.044 0.000 0.342 174 Y C 0.325 176.369 175.900 0.241 0.000 1.004 174 Y CA -1.430 56.809 58.100 0.231 0.000 1.075 174 Y CB 1.262 39.910 38.460 0.313 0.000 1.214 174 Y HN -0.015 nan 8.280 nan 0.000 0.455 175 E N 2.424 122.805 120.200 0.301 0.000 2.214 175 E HA 0.527 4.853 4.350 -0.041 0.000 0.274 175 E C -1.116 175.532 176.600 0.079 0.000 0.977 175 E CA -0.833 55.662 56.400 0.159 0.000 0.827 175 E CB 1.628 31.383 29.700 0.091 0.000 1.130 175 E HN 0.359 nan 8.360 nan 0.000 0.394 176 I N 3.847 124.332 120.570 -0.143 0.000 2.325 176 I HA 0.051 4.197 4.170 -0.041 0.000 0.291 176 I C 1.104 177.182 176.117 -0.064 0.000 1.019 176 I CA -0.346 60.861 61.300 -0.156 0.000 1.302 176 I CB 0.692 38.442 38.000 -0.418 0.000 1.401 176 I HN 0.778 nan 8.210 nan 0.000 0.485 177 L N 4.276 125.499 121.223 0.000 0.000 2.102 177 L HA 0.023 4.338 4.340 -0.041 0.000 0.202 177 L C 0.807 177.670 176.870 -0.012 0.000 1.076 177 L CA 0.810 55.648 54.840 -0.003 0.000 0.761 177 L CB -0.218 41.845 42.059 0.007 0.000 0.921 177 L HN 0.794 nan 8.230 nan 0.000 0.444 178 S N -1.228 114.469 115.700 -0.006 0.000 2.547 178 S HA 0.769 5.214 4.470 -0.041 0.000 0.270 178 S C -1.015 173.577 174.600 -0.013 0.000 1.150 178 S CA -0.497 57.696 58.200 -0.012 0.000 0.850 178 S CB 2.478 65.676 63.200 -0.003 0.000 1.118 178 S HN 0.114 nan 8.310 nan 0.000 0.461 179 A N 1.844 124.650 122.820 -0.023 0.000 2.414 179 A HA 0.821 5.117 4.320 -0.041 0.000 0.286 179 A C -0.153 177.419 177.584 -0.020 0.000 1.073 179 A CA -0.481 51.538 52.037 -0.030 0.000 0.727 179 A CB 0.979 19.948 19.000 -0.052 0.000 1.215 179 A HN 1.532 nan 8.150 nan 0.000 0.430 180 T N 0.029 114.572 114.554 -0.019 0.000 2.932 180 T HA 0.751 5.076 4.350 -0.041 0.000 0.289 180 T C -0.618 174.074 174.700 -0.012 0.000 1.039 180 T CA -0.731 61.365 62.100 -0.006 0.000 1.024 180 T CB 1.576 70.446 68.868 0.002 0.000 1.090 180 T HN 0.845 nan 8.240 nan 0.000 0.496 181 Q N 0.445 120.256 119.800 0.018 0.000 2.290 181 Q HA 0.602 4.917 4.340 -0.041 0.000 0.269 181 Q C -1.542 174.490 176.000 0.054 0.000 1.016 181 Q CA -0.877 54.951 55.803 0.042 0.000 0.754 181 Q CB 1.673 30.482 28.738 0.117 0.000 1.247 181 Q HN 0.615 nan 8.270 nan 0.000 0.451 182 T N 2.086 116.673 114.554 0.055 0.000 2.840 182 T HA 0.359 4.685 4.350 -0.041 0.000 0.287 182 T C -0.581 174.163 174.700 0.072 0.000 0.991 182 T CA -0.726 61.407 62.100 0.055 0.000 0.964 182 T CB 1.502 70.393 68.868 0.040 0.000 0.954 182 T HN 0.567 nan 8.240 nan 0.000 0.438 183 R N 2.741 123.285 120.500 0.073 0.000 2.522 183 R HA 0.147 4.463 4.340 -0.041 0.000 0.284 183 R C -0.473 175.872 176.300 0.074 0.000 1.032 183 R CA 0.280 56.430 56.100 0.083 0.000 1.049 183 R CB 0.384 30.728 30.300 0.073 0.000 0.956 183 R HN 0.626 nan 8.270 nan 0.000 0.422 184 Q N 2.829 122.681 119.800 0.088 0.000 2.353 184 Q HA 0.340 4.656 4.340 -0.041 0.000 0.268 184 Q C -1.169 174.882 176.000 0.084 0.000 1.045 184 Q CA -1.033 54.815 55.803 0.075 0.000 0.811 184 Q CB 2.966 31.748 28.738 0.074 0.000 1.305 184 Q HN 0.361 nan 8.270 nan 0.000 0.447 185 V N 3.008 122.960 119.914 0.065 0.000 2.383 185 V HA 0.203 4.299 4.120 -0.041 0.000 0.275 185 V C -0.129 176.002 176.094 0.063 0.000 1.036 185 V CA -0.558 61.783 62.300 0.068 0.000 0.889 185 V CB 1.123 32.976 31.823 0.049 0.000 0.985 185 V HN 0.649 nan 8.190 nan 0.000 0.459 186 Q N 2.688 122.541 119.800 0.088 0.000 2.266 186 Q HA 0.476 4.792 4.340 -0.041 0.000 0.261 186 Q C -0.966 175.082 176.000 0.079 0.000 0.985 186 Q CA -0.674 55.141 55.803 0.019 0.000 0.873 186 Q CB 2.803 31.510 28.738 -0.052 0.000 1.306 186 Q HN 0.882 nan 8.270 nan 0.000 0.447 187 H N 0.971 119.958 119.070 -0.139 0.000 2.589 187 H HA 0.422 4.953 4.556 -0.041 0.000 0.335 187 H C -1.612 173.582 175.328 -0.224 0.000 1.019 187 H CA -0.332 55.678 56.048 -0.062 0.000 1.213 187 H CB 0.550 30.292 29.762 -0.034 0.000 1.472 187 H HN 0.443 nan 8.280 nan 0.000 0.508 188 Y N 2.811 122.807 120.300 -0.506 0.000 2.342 188 Y HA 0.183 4.708 4.550 -0.042 0.000 0.334 188 Y C 1.480 177.010 175.900 -0.617 0.000 1.067 188 Y CA -0.408 57.416 58.100 -0.460 0.000 1.128 188 Y CB 2.070 40.297 38.460 -0.388 0.000 1.200 188 Y HN 0.709 nan 8.280 nan 0.000 0.464 189 S N 0.332 115.917 115.700 -0.191 0.000 2.447 189 S HA -0.184 4.262 4.470 -0.041 0.000 0.233 189 S C 1.932 176.510 174.600 -0.038 0.000 1.006 189 S CA 1.139 59.293 58.200 -0.077 0.000 0.957 189 S CB -0.531 62.677 63.200 0.013 0.000 0.773 189 S HN 0.956 nan 8.310 nan 0.000 0.507 190 C N 0.194 119.469 119.300 -0.042 0.000 2.422 190 C HA 0.155 4.591 4.460 -0.041 0.000 0.279 190 C C 1.104 176.081 174.990 -0.022 0.000 1.305 190 C CA -1.296 57.698 59.018 -0.040 0.000 1.757 190 C CB -1.697 25.992 27.740 -0.085 0.000 1.962 190 C HN 0.484 nan 8.230 nan 0.000 0.499 191 C N 0.893 120.180 119.300 -0.021 0.000 2.482 191 C HA 0.503 4.938 4.460 -0.041 0.000 0.317 191 C C -1.383 173.649 174.990 0.070 0.000 1.197 191 C CA -0.572 58.471 59.018 0.041 0.000 1.432 191 C CB 1.434 29.234 27.740 0.100 0.000 2.062 191 C HN 0.287 nan 8.230 nan 0.000 0.471 192 P HA -0.009 nan 4.420 nan 0.000 0.225 192 P C -0.023 177.318 177.300 0.068 0.000 1.156 192 P CA 1.033 64.209 63.100 0.127 0.000 0.787 192 P CB 0.226 32.009 31.700 0.139 0.000 0.802 193 E N 1.551 121.720 120.200 -0.052 0.000 2.373 193 E HA 0.235 4.561 4.350 -0.041 0.000 0.263 193 E C -2.163 174.155 176.600 -0.471 0.000 1.073 193 E CA -2.231 53.866 56.400 -0.506 0.000 0.894 193 E CB -0.679 28.648 29.700 -0.622 0.000 1.008 193 E HN 0.225 nan 8.360 nan 0.000 0.420 194 P HA 0.121 nan 4.420 nan 0.000 0.278 194 P C -1.297 175.710 177.300 -0.488 0.000 1.238 194 P CA -0.237 62.663 63.100 -0.333 0.000 0.794 194 P CB 0.432 31.970 31.700 -0.270 0.000 0.955 195 Y N 1.449 121.747 120.300 -0.003 0.000 2.409 195 Y HA 0.426 4.951 4.550 -0.042 0.000 0.343 195 Y C 0.487 176.439 175.900 0.087 0.000 0.973 195 Y CA -0.915 57.223 58.100 0.064 0.000 1.064 195 Y CB 1.717 40.284 38.460 0.179 0.000 1.207 195 Y HN 0.124 nan 8.280 nan 0.000 0.452 196 I N 2.876 123.586 120.570 0.233 0.000 2.530 196 I HA 0.404 4.549 4.170 -0.041 0.000 0.297 196 I C -0.730 175.544 176.117 0.262 0.000 1.011 196 I CA -0.993 60.423 61.300 0.194 0.000 1.107 196 I CB 1.421 39.505 38.000 0.139 0.000 1.285 196 I HN 0.754 nan 8.210 nan 0.000 0.436 197 D N 3.554 124.096 120.400 0.236 0.000 2.570 197 D HA 0.600 5.216 4.640 -0.041 0.000 0.244 197 D C -1.429 174.988 176.300 0.195 0.000 1.178 197 D CA -0.604 53.554 54.000 0.263 0.000 0.881 197 D CB 2.113 43.134 40.800 0.368 0.000 1.453 197 D HN 0.130 nan 8.370 nan 0.000 0.447 198 V N 1.243 121.281 119.914 0.206 0.000 2.384 198 V HA 0.454 4.549 4.120 -0.041 0.000 0.287 198 V C -0.589 175.614 176.094 0.182 0.000 1.020 198 V CA -0.824 61.590 62.300 0.190 0.000 0.850 198 V CB 1.153 33.114 31.823 0.230 0.000 0.987 198 V HN 0.655 nan 8.190 nan 0.000 0.436 199 N N 4.254 123.020 118.700 0.110 0.000 2.426 199 N HA 0.347 5.062 4.740 -0.041 0.000 0.257 199 N C -0.969 174.542 175.510 0.002 0.000 1.002 199 N CA -0.373 52.712 53.050 0.058 0.000 0.942 199 N CB 1.320 39.835 38.487 0.047 0.000 1.112 199 N HN 0.597 nan 8.380 nan 0.000 0.499 200 L N 5.118 126.302 121.223 -0.065 0.000 2.255 200 L HA 0.476 4.792 4.340 -0.041 0.000 0.289 200 L C -1.199 175.594 176.870 -0.128 0.000 1.046 200 L CA -0.457 54.277 54.840 -0.177 0.000 0.816 200 L CB 0.795 42.612 42.059 -0.404 0.000 1.197 200 L HN 0.289 nan 8.230 nan 0.000 0.427 201 V N 6.225 126.096 119.914 -0.071 0.000 2.357 201 V HA 0.464 4.559 4.120 -0.041 0.000 0.284 201 V C -0.306 175.785 176.094 -0.005 0.000 1.018 201 V CA -0.626 61.662 62.300 -0.019 0.000 0.841 201 V CB 1.592 33.417 31.823 0.003 0.000 0.991 201 V HN 0.475 nan 8.190 nan 0.000 0.437 202 V N 5.442 125.380 119.914 0.041 0.000 2.448 202 V HA 0.470 4.565 4.120 -0.041 0.000 0.295 202 V C -0.052 176.168 176.094 0.209 0.000 1.025 202 V CA -0.946 61.403 62.300 0.082 0.000 0.859 202 V CB 1.792 33.640 31.823 0.042 0.000 0.988 202 V HN 0.790 nan 8.190 nan 0.000 0.431 203 K N 5.387 125.883 120.400 0.160 0.000 2.235 203 K HA 0.766 5.061 4.320 -0.041 0.000 0.266 203 K C -0.977 175.756 176.600 0.222 0.000 0.980 203 K CA -0.299 56.076 56.287 0.147 0.000 0.849 203 K CB 1.613 34.137 32.500 0.040 0.000 1.098 203 K HN 0.665 nan 8.250 nan 0.000 0.445 204 F N -0.010 119.928 119.950 -0.019 0.000 2.668 204 F HA 0.639 5.147 4.527 -0.032 0.000 0.309 204 F C -1.087 174.739 175.800 0.042 0.000 1.117 204 F CA -1.292 56.708 58.000 -0.000 0.000 0.951 204 F CB 1.396 40.389 39.000 -0.012 0.000 1.323 204 F HN 0.470 nan 8.300 nan 0.000 0.451 205 R N 0.260 120.859 120.500 0.165 0.000 2.781 205 R HA 0.483 4.799 4.340 -0.041 0.000 0.269 205 R C -1.634 174.858 176.300 0.320 0.000 1.025 205 R CA -1.060 55.108 56.100 0.113 0.000 0.914 205 R CB 1.704 32.017 30.300 0.022 0.000 1.236 205 R HN 0.779 nan 8.270 nan 0.000 0.465 206 E N 1.593 121.942 120.200 0.248 0.000 2.414 206 E HA 0.015 4.341 4.350 -0.041 0.000 0.263 206 E C -0.428 176.201 176.600 0.048 0.000 1.000 206 E CA -0.055 56.417 56.400 0.120 0.000 0.914 206 E CB 0.906 30.636 29.700 0.050 0.000 0.948 206 E HN 0.214 nan 8.360 nan 0.000 0.444 207 R N 3.212 123.706 120.500 -0.010 0.000 2.442 207 R HA 0.031 4.346 4.340 -0.041 0.000 0.291 207 R C 0.227 176.513 176.300 -0.023 0.000 1.069 207 R CA -0.374 55.722 56.100 -0.007 0.000 1.022 207 R CB 0.413 30.698 30.300 -0.026 0.000 0.976 207 R HN 0.474 nan 8.270 nan 0.000 0.443 208 R N 0.000 120.494 120.500 -0.010 0.000 2.786 208 R HA 0.000 4.316 4.340 -0.041 0.000 0.208 208 R CA 0.000 56.092 56.100 -0.014 0.000 0.921 208 R CB 0.000 30.296 30.300 -0.007 0.000 0.687 208 R HN 0.000 nan 8.270 nan 0.000 0.535