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 1pv4_1_C DATA FIRST_RESID 2 DATA SEQUENCE NLTELKNTPV SELITLGENX GLENLARXRK QDIIFAILKQ HAKSGEDIFG DATA SEQUENCE DGVLEILQDG FGFLRSADSS YLAGPDDIYV SPSQIRRFNL RTGDTISGKI DATA SEQUENCE RPPKEGERYF ALLKVNEVNF DKPENXXNKI LFENLTPLHA NSRLRXXXXX DATA SEQUENCE GSTEDLTARV LDLASPIGRG QRGLIVAPPK AGKTXLLQNI AQSIAYNHPD DATA SEQUENCE CVLXVLLIDE RPEEVTEXQR LVKGEVVAST FDEPASRHVQ VAEXVIEKAK DATA SEQUENCE RLVEHKKDVI ILLDSITRLA RAYNTVVPAX XXVLTGGVDA NALHRPKRFF DATA SEQUENCE GAARNVEEGG SLTIIATALI DTGSKXDEVI YEEFKGTGNX ELHLSRKIAE DATA SEQUENCE KRVFPAIDYN RSGTRKEELL TTQEELQKXW ILRKIIHPXG EIDAXEFLIN DATA SEQUENCE KLAXTKTNDD FFEXXK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.505 175.510 -0.008 0.000 1.280 2 N CA 0.000 53.078 53.050 0.046 0.000 0.885 2 N CB 0.000 38.561 38.487 0.123 0.000 1.341 3 L N 3.224 124.436 121.223 -0.018 0.000 2.079 3 L HA -0.066 4.276 4.340 0.003 0.000 0.210 3 L C 2.008 178.871 176.870 -0.012 0.000 1.081 3 L CA 2.381 57.194 54.840 -0.045 0.000 0.752 3 L CB -0.406 41.619 42.059 -0.056 0.000 0.896 3 L HN 0.769 nan 8.230 nan 0.000 0.433 4 T N -0.367 114.194 114.554 0.012 0.000 2.569 4 T HA -0.259 4.092 4.350 0.003 0.000 0.263 4 T C 1.681 176.382 174.700 0.001 0.000 1.074 4 T CA 2.175 64.282 62.100 0.012 0.000 1.176 4 T CB -0.243 68.635 68.868 0.018 0.000 0.863 4 T HN 0.556 nan 8.240 nan 0.000 0.410 5 E N 0.553 120.754 120.200 0.001 0.000 2.097 5 E HA -0.129 4.223 4.350 0.003 0.000 0.196 5 E C 2.379 178.973 176.600 -0.010 0.000 1.000 5 E CA 1.071 57.468 56.400 -0.004 0.000 0.804 5 E CB -0.364 29.336 29.700 -0.001 0.000 0.740 5 E HN 0.425 nan 8.360 nan 0.000 0.454 6 L N 0.962 122.173 121.223 -0.019 0.000 2.089 6 L HA -0.255 4.087 4.340 0.003 0.000 0.213 6 L C 1.993 178.853 176.870 -0.016 0.000 1.079 6 L CA 1.507 56.332 54.840 -0.026 0.000 0.758 6 L CB -0.270 41.759 42.059 -0.049 0.000 0.891 6 L HN 0.175 nan 8.230 nan 0.000 0.433 7 K N -1.247 119.146 120.400 -0.012 0.000 2.444 7 K HA 0.050 4.372 4.320 0.003 0.000 0.193 7 K C 0.642 177.236 176.600 -0.011 0.000 1.024 7 K CA 0.238 56.519 56.287 -0.009 0.000 1.077 7 K CB 0.052 32.548 32.500 -0.007 0.000 0.833 7 K HN 0.246 nan 8.250 nan 0.000 0.517 8 N N 1.298 119.992 118.700 -0.010 0.000 2.187 8 N HA -0.031 4.711 4.740 0.003 0.000 0.212 8 N C -0.162 175.343 175.510 -0.009 0.000 1.152 8 N CA 0.205 53.249 53.050 -0.011 0.000 0.872 8 N CB 1.083 39.565 38.487 -0.009 0.000 1.025 8 N HN 0.211 nan 8.380 nan 0.000 0.514 9 T N 0.232 114.781 114.554 -0.008 0.000 2.889 9 T HA 0.408 4.760 4.350 0.003 0.000 0.291 9 T C -2.628 172.069 174.700 -0.005 0.000 0.995 9 T CA -1.731 60.366 62.100 -0.006 0.000 1.092 9 T CB 1.311 70.177 68.868 -0.004 0.000 0.954 9 T HN -0.177 nan 8.240 nan 0.000 0.506 10 P HA -0.017 nan 4.420 nan 0.000 0.267 10 P C 1.256 178.555 177.300 -0.001 0.000 1.195 10 P CA -0.284 62.814 63.100 -0.003 0.000 0.773 10 P CB 0.282 31.980 31.700 -0.002 0.000 0.837 11 V N 1.488 121.401 119.914 -0.001 0.000 2.287 11 V HA -0.283 3.839 4.120 0.003 0.000 0.248 11 V C 2.323 178.420 176.094 0.004 0.000 1.053 11 V CA 2.575 64.876 62.300 0.002 0.000 1.027 11 V CB -1.790 30.033 31.823 0.001 0.000 0.646 11 V HN 0.696 nan 8.190 nan 0.000 0.447 12 S N 0.791 116.493 115.700 0.003 0.000 2.377 12 S HA -0.359 4.113 4.470 0.003 0.000 0.224 12 S C 1.851 176.454 174.600 0.005 0.000 1.042 12 S CA 2.036 60.239 58.200 0.004 0.000 1.086 12 S CB -0.805 62.397 63.200 0.003 0.000 0.995 12 S HN 0.699 nan 8.310 nan 0.000 0.428 13 E N 1.278 121.481 120.200 0.004 0.000 2.070 13 E HA -0.102 4.250 4.350 0.003 0.000 0.197 13 E C 2.199 178.802 176.600 0.006 0.000 1.004 13 E CA 1.330 57.733 56.400 0.005 0.000 0.805 13 E CB -0.438 29.263 29.700 0.003 0.000 0.744 13 E HN 0.438 nan 8.360 nan 0.000 0.451 14 L N 0.571 121.797 121.223 0.005 0.000 2.013 14 L HA -0.261 4.081 4.340 0.003 0.000 0.212 14 L C 2.458 179.335 176.870 0.011 0.000 1.073 14 L CA 1.183 56.027 54.840 0.007 0.000 0.753 14 L CB -0.340 41.723 42.059 0.007 0.000 0.890 14 L HN 0.218 nan 8.230 nan 0.000 0.432 15 I N -0.543 120.034 120.570 0.012 0.000 2.142 15 I HA -0.320 3.852 4.170 0.003 0.000 0.240 15 I C 2.711 178.836 176.117 0.013 0.000 1.078 15 I CA 1.872 63.180 61.300 0.014 0.000 1.343 15 I CB -0.574 37.433 38.000 0.013 0.000 1.046 15 I HN 0.446 nan 8.210 nan 0.000 0.405 16 T N -0.071 114.490 114.554 0.011 0.000 2.685 16 T HA -0.278 4.073 4.350 0.003 0.000 0.268 16 T C 1.913 176.621 174.700 0.013 0.000 1.034 16 T CA 1.469 63.575 62.100 0.011 0.000 1.149 16 T CB -0.841 68.033 68.868 0.009 0.000 0.860 16 T HN 0.327 nan 8.240 nan 0.000 0.449 17 L N 0.601 121.833 121.223 0.014 0.000 2.141 17 L HA 0.148 4.490 4.340 0.003 0.000 0.209 17 L C 2.923 179.806 176.870 0.022 0.000 1.094 17 L CA 1.365 56.216 54.840 0.018 0.000 0.763 17 L CB -0.656 41.413 42.059 0.016 0.000 0.908 17 L HN 0.556 nan 8.230 nan 0.000 0.437 18 G N -1.379 107.434 108.800 0.021 0.000 2.453 18 G HA2 -0.149 3.813 3.960 0.003 0.000 0.215 18 G HA3 -0.149 3.813 3.960 0.003 0.000 0.215 18 G C 1.312 176.224 174.900 0.020 0.000 1.147 18 G CA 0.064 45.178 45.100 0.023 0.000 0.802 18 G HN 0.344 nan 8.290 nan 0.000 0.535 19 E N 0.710 120.921 120.200 0.017 0.000 2.118 19 E HA -0.089 4.263 4.350 0.003 0.000 0.195 19 E C 0.796 177.404 176.600 0.013 0.000 0.992 19 E CA 0.329 56.737 56.400 0.014 0.000 0.804 19 E CB -0.038 29.669 29.700 0.012 0.000 0.741 19 E HN 0.287 nan 8.360 nan 0.000 0.458 23 L N 2.160 123.391 121.223 0.013 0.000 2.433 23 L HA 0.335 4.677 4.340 0.003 0.000 0.275 23 L C 0.534 177.414 176.870 0.017 0.000 1.128 23 L CA -0.376 54.474 54.840 0.017 0.000 0.875 23 L CB 0.787 42.860 42.059 0.022 0.000 1.171 23 L HN 0.092 nan 8.230 nan 0.000 0.463 24 E N 3.839 124.049 120.200 0.016 0.000 2.480 24 E HA -0.050 4.302 4.350 0.003 0.000 0.258 24 E C -0.214 176.396 176.600 0.017 0.000 0.984 24 E CA -0.047 56.362 56.400 0.015 0.000 0.930 24 E CB 0.195 29.903 29.700 0.014 0.000 0.936 24 E HN 0.358 nan 8.360 nan 0.000 0.466 25 N N 3.795 122.504 118.700 0.015 0.000 1.548 25 N HA -0.211 4.531 4.740 0.003 0.000 0.363 25 N C -0.411 175.110 175.510 0.018 0.000 1.241 25 N CA 1.012 54.071 53.050 0.015 0.000 0.777 25 N CB 0.037 38.531 38.487 0.012 0.000 0.997 25 N HN 0.449 nan 8.380 nan 0.000 0.526 26 L N 0.242 121.477 121.223 0.021 0.000 3.347 26 L HA 0.304 4.646 4.340 0.003 0.000 0.306 26 L C 1.494 178.377 176.870 0.022 0.000 1.301 26 L CA -0.294 54.561 54.840 0.025 0.000 0.985 26 L CB 0.346 42.425 42.059 0.033 0.000 1.400 26 L HN 0.546 nan 8.230 nan 0.000 0.601 27 A N -0.087 122.743 122.820 0.017 0.000 2.067 27 A HA 0.028 4.350 4.320 0.003 0.000 0.219 27 A C 1.555 179.147 177.584 0.012 0.000 1.158 27 A CA 0.960 53.005 52.037 0.014 0.000 0.661 27 A CB -0.034 18.973 19.000 0.011 0.000 0.801 27 A HN 0.396 nan 8.150 nan 0.000 0.452 31 K N 1.537 121.944 120.400 0.012 0.000 2.030 31 K HA -0.341 3.981 4.320 0.003 0.000 0.222 31 K C 1.166 177.784 176.600 0.029 0.000 1.056 31 K CA 2.673 58.969 56.287 0.015 0.000 0.957 31 K CB 0.029 32.531 32.500 0.003 0.000 0.727 31 K HN 0.453 nan 8.250 nan 0.000 0.452 32 Q N 0.739 120.555 119.800 0.026 0.000 2.112 32 Q HA -0.187 4.155 4.340 0.003 0.000 0.206 32 Q C 1.943 177.992 176.000 0.082 0.000 0.987 32 Q CA 2.216 58.045 55.803 0.044 0.000 0.858 32 Q CB -0.219 28.533 28.738 0.023 0.000 0.905 32 Q HN 0.453 nan 8.270 nan 0.000 0.420 33 D N -0.186 120.256 120.400 0.070 0.000 2.149 33 D HA -0.133 4.509 4.640 0.003 0.000 0.198 33 D C 1.724 178.105 176.300 0.134 0.000 0.990 33 D CA 0.984 55.045 54.000 0.102 0.000 0.839 33 D CB -0.071 40.770 40.800 0.067 0.000 0.948 33 D HN 0.307 nan 8.370 nan 0.000 0.460 34 I N 0.211 120.834 120.570 0.089 0.000 2.353 34 I HA -0.153 4.019 4.170 0.003 0.000 0.248 34 I C 2.387 178.550 176.117 0.076 0.000 1.119 34 I CA 0.412 61.756 61.300 0.074 0.000 1.417 34 I CB 0.041 38.067 38.000 0.044 0.000 1.078 34 I HN -0.071 nan 8.210 nan 0.000 0.421 35 I N 0.121 120.739 120.570 0.079 0.000 2.202 35 I HA -0.322 3.850 4.170 0.003 0.000 0.242 35 I C 2.451 178.611 176.117 0.072 0.000 1.091 35 I CA 1.495 62.827 61.300 0.053 0.000 1.368 35 I CB -0.227 37.796 38.000 0.038 0.000 1.058 35 I HN 0.148 nan 8.210 nan 0.000 0.410 36 F N 1.569 121.524 119.950 0.007 0.000 2.202 36 F HA -0.271 4.258 4.527 0.004 0.000 0.301 36 F C 2.324 178.180 175.800 0.093 0.000 1.082 36 F CA 1.456 59.485 58.000 0.048 0.000 1.313 36 F CB -0.256 38.817 39.000 0.122 0.000 1.024 36 F HN 0.028 nan 8.300 nan 0.000 0.495 37 A N 0.314 123.189 122.820 0.091 0.000 1.929 37 A HA -0.072 4.250 4.320 0.003 0.000 0.216 37 A C 2.264 179.830 177.584 -0.030 0.000 1.176 37 A CA 1.570 53.616 52.037 0.015 0.000 0.628 37 A CB -1.036 18.018 19.000 0.091 0.000 0.816 37 A HN 0.470 nan 8.150 nan 0.000 0.444 38 I N -0.577 119.983 120.570 -0.016 0.000 2.493 38 I HA -0.195 3.977 4.170 0.003 0.000 0.254 38 I C 2.195 178.286 176.117 -0.043 0.000 1.160 38 I CA 0.805 62.097 61.300 -0.013 0.000 1.445 38 I CB -0.125 37.867 38.000 -0.014 0.000 1.086 38 I HN 0.282 nan 8.210 nan 0.000 0.433 39 L N 0.179 121.315 121.223 -0.145 0.000 2.179 39 L HA -0.154 4.188 4.340 0.003 0.000 0.208 39 L C 2.519 179.405 176.870 0.025 0.000 1.096 39 L CA 1.144 55.847 54.840 -0.228 0.000 0.779 39 L CB -0.306 41.352 42.059 -0.669 0.000 0.922 39 L HN 0.132 nan 8.230 nan 0.000 0.443 40 K N -0.477 119.888 120.400 -0.059 0.000 1.980 40 K HA -0.143 4.178 4.320 0.003 0.000 0.208 40 K C 2.060 178.675 176.600 0.026 0.000 1.043 40 K CA 1.038 57.310 56.287 -0.026 0.000 0.938 40 K CB 0.019 32.391 32.500 -0.214 0.000 0.724 40 K HN 0.170 nan 8.250 nan 0.000 0.438 41 Q N 0.017 119.825 119.800 0.012 0.000 2.443 41 Q HA -0.166 4.176 4.340 0.003 0.000 0.213 41 Q C 0.805 176.828 176.000 0.039 0.000 0.982 41 Q CA 0.871 56.685 55.803 0.019 0.000 0.894 41 Q CB -0.141 28.606 28.738 0.015 0.000 0.947 41 Q HN 0.392 nan 8.270 nan 0.000 0.480 42 H N -0.027 119.038 119.070 -0.009 0.000 2.820 42 H HA 0.329 4.887 4.556 0.003 0.000 0.291 42 H C -0.418 174.918 175.328 0.014 0.000 1.412 42 H CA -0.086 55.961 56.048 -0.002 0.000 1.176 42 H CB -0.077 29.676 29.762 -0.014 0.000 1.467 42 H HN 0.011 nan 8.280 nan 0.000 0.517 43 A N 1.610 124.429 122.820 -0.001 0.000 3.003 43 A HA 0.167 4.489 4.320 0.003 0.000 0.301 43 A C 1.554 179.103 177.584 -0.058 0.000 1.280 43 A CA -0.426 51.614 52.037 0.007 0.000 0.973 43 A CB -0.094 18.911 19.000 0.008 0.000 1.110 43 A HN 0.443 nan 8.150 nan 0.000 0.590 44 K N -0.783 119.531 120.400 -0.142 0.000 2.424 44 K HA 0.167 4.489 4.320 0.003 0.000 0.198 44 K C 0.540 177.080 176.600 -0.100 0.000 1.190 44 K CA 0.305 56.519 56.287 -0.121 0.000 0.935 44 K CB 0.492 32.907 32.500 -0.141 0.000 1.087 44 K HN 0.359 nan 8.250 nan 0.000 0.524 45 S N 0.083 115.705 115.700 -0.131 0.000 2.474 45 S HA 0.226 4.698 4.470 0.003 0.000 0.276 45 S C 1.042 175.656 174.600 0.023 0.000 1.227 45 S CA -0.295 57.889 58.200 -0.028 0.000 1.050 45 S CB 1.296 64.519 63.200 0.039 0.000 0.939 45 S HN 0.404 nan 8.310 nan 0.000 0.490 46 G N 3.411 112.212 108.800 0.002 0.000 2.432 46 G HA2 -0.011 3.951 3.960 0.003 0.000 0.219 46 G HA3 -0.011 3.951 3.960 0.003 0.000 0.219 46 G C 0.479 175.365 174.900 -0.023 0.000 1.135 46 G CA 0.524 45.621 45.100 -0.005 0.000 0.767 46 G HN 0.700 nan 8.290 nan 0.000 0.550 47 E N -2.010 118.166 120.200 -0.040 0.000 2.445 47 E HA 0.370 4.721 4.350 0.003 0.000 0.273 47 E C -0.572 175.930 176.600 -0.163 0.000 0.961 47 E CA -0.674 55.648 56.400 -0.129 0.000 0.807 47 E CB 1.224 30.849 29.700 -0.126 0.000 1.362 47 E HN -0.098 nan 8.360 nan 0.000 0.453 48 D N -0.168 119.981 120.400 -0.418 0.000 2.413 48 D HA -0.135 4.507 4.640 0.003 0.000 0.171 48 D C 0.106 176.188 176.300 -0.364 0.000 0.895 48 D CA 0.802 54.561 54.000 -0.402 0.000 0.985 48 D CB -0.891 39.879 40.800 -0.050 0.000 1.047 48 D HN 0.486 nan 8.370 nan 0.000 0.486 49 I N 1.824 122.204 120.570 -0.316 0.000 2.426 49 I HA 0.117 4.289 4.170 0.003 0.000 0.282 49 I C 0.458 176.466 176.117 -0.181 0.000 1.064 49 I CA 0.050 61.240 61.300 -0.183 0.000 2.047 49 I CB -1.056 36.907 38.000 -0.061 0.000 1.497 49 I HN -0.169 nan 8.210 nan 0.000 0.899 50 F N 2.110 122.050 119.950 -0.016 0.000 2.418 50 F HA 0.550 5.079 4.527 0.003 0.000 0.341 50 F C 1.232 177.021 175.800 -0.018 0.000 1.120 50 F CA -0.183 57.810 58.000 -0.010 0.000 1.232 50 F CB 0.900 39.892 39.000 -0.014 0.000 1.175 50 F HN 0.245 nan 8.300 nan 0.000 0.569 51 G N 1.503 110.418 108.800 0.192 0.000 2.591 51 G HA2 0.544 4.506 3.960 0.003 0.000 0.306 51 G HA3 0.544 4.506 3.960 0.003 0.000 0.306 51 G C -2.063 172.885 174.900 0.080 0.000 1.334 51 G CA -0.686 44.478 45.100 0.107 0.000 0.981 51 G HN 0.641 nan 8.290 nan 0.000 0.491 52 D N -0.117 120.315 120.400 0.053 0.000 2.581 52 D HA 0.752 5.394 4.640 0.003 0.000 0.232 52 D C -0.106 176.218 176.300 0.040 0.000 1.143 52 D CA -0.627 53.386 54.000 0.022 0.000 0.881 52 D CB 2.232 43.036 40.800 0.007 0.000 1.500 52 D HN 1.075 nan 8.370 nan 0.000 0.458 53 G N -0.513 108.305 108.800 0.030 0.000 2.368 53 G HA2 0.411 4.373 3.960 0.003 0.000 0.293 53 G HA3 0.411 4.373 3.960 0.003 0.000 0.293 53 G C -1.683 173.241 174.900 0.041 0.000 1.467 53 G CA -0.649 44.492 45.100 0.068 0.000 0.804 53 G HN 0.426 nan 8.290 nan 0.000 0.535 54 V N 0.711 120.669 119.914 0.073 0.000 2.481 54 V HA 0.542 4.664 4.120 0.003 0.000 0.286 54 V C 0.210 176.284 176.094 -0.034 0.000 1.042 54 V CA -0.699 61.593 62.300 -0.012 0.000 0.928 54 V CB 1.382 33.144 31.823 -0.100 0.000 0.986 54 V HN 0.767 nan 8.190 nan 0.000 0.462 55 L N 4.336 125.528 121.223 -0.051 0.000 2.331 55 L HA 0.422 4.764 4.340 0.003 0.000 0.278 55 L C 0.141 176.984 176.870 -0.045 0.000 1.106 55 L CA 0.622 55.440 54.840 -0.036 0.000 0.824 55 L CB 0.725 42.758 42.059 -0.045 0.000 1.142 55 L HN 0.721 nan 8.230 nan 0.000 0.443 56 E N 5.720 125.912 120.200 -0.013 0.000 2.149 56 E HA 0.292 4.644 4.350 0.003 0.000 0.255 56 E C -0.930 175.646 176.600 -0.041 0.000 0.888 56 E CA -0.415 55.973 56.400 -0.020 0.000 0.742 56 E CB 0.837 30.542 29.700 0.007 0.000 1.164 56 E HN 0.592 nan 8.360 nan 0.000 0.422 57 I N 5.654 126.180 120.570 -0.073 0.000 2.389 57 I HA 0.079 4.251 4.170 0.003 0.000 0.295 57 I C 0.346 176.369 176.117 -0.156 0.000 1.117 57 I CA -0.081 61.144 61.300 -0.125 0.000 1.317 57 I CB 0.023 37.966 38.000 -0.094 0.000 1.431 57 I HN 0.340 nan 8.210 nan 0.000 0.521 58 L N 6.009 127.071 121.223 -0.268 0.000 2.426 58 L HA 0.032 4.374 4.340 0.003 0.000 0.271 58 L C 1.550 178.260 176.870 -0.267 0.000 1.169 58 L CA -0.167 54.502 54.840 -0.285 0.000 0.836 58 L CB 0.488 42.290 42.059 -0.428 0.000 1.112 58 L HN 0.555 nan 8.230 nan 0.000 0.465 59 Q N 1.078 120.795 119.800 -0.138 0.000 2.449 59 Q HA -0.225 4.117 4.340 0.003 0.000 0.214 59 Q C 1.195 177.166 176.000 -0.048 0.000 0.986 59 Q CA 1.336 57.095 55.803 -0.074 0.000 0.893 59 Q CB -0.205 28.515 28.738 -0.030 0.000 0.940 59 Q HN 0.525 nan 8.270 nan 0.000 0.477 60 D N -1.795 118.559 120.400 -0.076 0.000 2.264 60 D HA -0.020 4.622 4.640 0.003 0.000 0.208 60 D C 1.163 177.533 176.300 0.116 0.000 0.966 60 D CA 1.309 55.360 54.000 0.085 0.000 0.864 60 D CB 0.120 41.134 40.800 0.357 0.000 0.933 60 D HN 0.464 nan 8.370 nan 0.000 0.499 61 G N -0.388 108.394 108.800 -0.030 0.000 2.316 61 G HA2 -0.198 3.764 3.960 0.003 0.000 0.203 61 G HA3 -0.198 3.764 3.960 0.003 0.000 0.203 61 G C 0.367 175.284 174.900 0.027 0.000 0.999 61 G CA -0.008 45.108 45.100 0.025 0.000 0.649 61 G HN 0.354 nan 8.290 nan 0.000 0.489 62 F N 1.066 120.999 119.950 -0.028 0.000 2.408 62 F HA 0.868 5.396 4.527 0.003 0.000 0.325 62 F C 0.669 176.349 175.800 -0.201 0.000 1.082 62 F CA -0.769 57.141 58.000 -0.150 0.000 1.032 62 F CB 1.154 40.092 39.000 -0.105 0.000 1.259 62 F HN 0.334 nan 8.300 nan 0.000 0.503 63 G N 0.154 108.755 108.800 -0.331 0.000 2.685 63 G HA2 0.684 4.646 3.960 0.003 0.000 0.298 63 G HA3 0.684 4.646 3.960 0.003 0.000 0.298 63 G C -2.273 172.330 174.900 -0.494 0.000 1.277 63 G CA -0.914 43.993 45.100 -0.322 0.000 0.986 63 G HN 0.559 nan 8.290 nan 0.000 0.487 64 F N -0.735 119.168 119.950 -0.078 0.000 2.551 64 F HA 0.500 5.029 4.527 0.003 0.000 0.316 64 F C 0.118 175.896 175.800 -0.036 0.000 1.089 64 F CA -0.668 57.313 58.000 -0.030 0.000 0.915 64 F CB 2.348 41.332 39.000 -0.027 0.000 1.186 64 F HN 0.089 nan 8.300 nan 0.000 0.456 65 L N 4.527 125.846 121.223 0.160 0.000 2.290 65 L HA 0.563 4.904 4.340 0.003 0.000 0.284 65 L C -0.206 176.752 176.870 0.147 0.000 1.078 65 L CA -0.558 54.346 54.840 0.106 0.000 0.815 65 L CB 0.745 42.848 42.059 0.074 0.000 1.162 65 L HN 0.609 nan 8.230 nan 0.000 0.435 66 R N 1.764 122.344 120.500 0.134 0.000 2.832 66 R HA 0.583 4.925 4.340 0.003 0.000 0.271 66 R C -0.514 175.941 176.300 0.259 0.000 0.996 66 R CA -0.771 55.436 56.100 0.178 0.000 0.977 66 R CB 1.875 32.291 30.300 0.194 0.000 1.168 66 R HN 0.646 nan 8.270 nan 0.000 0.482 67 S N -0.214 115.606 115.700 0.200 0.000 2.578 67 S HA 0.416 4.887 4.470 0.003 0.000 0.283 67 S C 0.616 175.186 174.600 -0.050 0.000 1.195 67 S CA -0.534 57.738 58.200 0.121 0.000 1.050 67 S CB 1.821 65.044 63.200 0.039 0.000 1.012 67 S HN 0.744 nan 8.310 nan 0.000 0.511 68 A N 1.344 124.077 122.820 -0.145 0.000 2.278 68 A HA 0.109 4.431 4.320 0.003 0.000 0.212 68 A C 1.620 179.008 177.584 -0.327 0.000 1.213 68 A CA 0.504 52.193 52.037 -0.580 0.000 0.840 68 A CB -0.634 18.177 19.000 -0.316 0.000 0.866 68 A HN 0.975 nan 8.150 nan 0.000 0.489 69 D N -0.021 120.274 120.400 -0.175 0.000 2.249 69 D HA -0.101 4.541 4.640 0.003 0.000 0.205 69 D C 1.070 177.294 176.300 -0.127 0.000 0.962 69 D CA 1.379 55.309 54.000 -0.116 0.000 0.860 69 D CB -0.158 40.606 40.800 -0.060 0.000 0.955 69 D HN 0.404 nan 8.370 nan 0.000 0.505 70 S N -0.296 115.317 115.700 -0.145 0.000 2.506 70 S HA 0.253 4.725 4.470 0.003 0.000 0.245 70 S C 0.149 174.650 174.600 -0.165 0.000 1.088 70 S CA -0.501 57.629 58.200 -0.118 0.000 1.099 70 S CB -0.074 63.085 63.200 -0.069 0.000 0.805 70 S HN 0.075 nan 8.310 nan 0.000 0.461 71 S N 1.877 117.414 115.700 -0.272 0.000 3.268 71 S HA -0.225 4.246 4.470 0.003 0.000 0.347 71 S C -0.157 174.318 174.600 -0.209 0.000 0.925 71 S CA 0.862 58.852 58.200 -0.351 0.000 1.286 71 S CB -1.828 61.281 63.200 -0.151 0.000 0.890 71 S HN 0.872 nan 8.310 nan 0.000 0.495 72 Y N -4.532 115.766 120.300 -0.004 0.000 4.324 72 Y HA -0.249 4.303 4.550 0.003 0.000 0.224 72 Y C 0.537 176.418 175.900 -0.032 0.000 1.113 72 Y CA 0.460 58.555 58.100 -0.009 0.000 1.887 72 Y CB -2.117 36.344 38.460 0.003 0.000 1.602 72 Y HN 0.565 nan 8.280 nan 0.000 0.654 73 L N 1.314 122.557 121.223 0.035 0.000 2.456 73 L HA 0.556 4.898 4.340 0.003 0.000 0.277 73 L C 0.922 177.777 176.870 -0.025 0.000 1.124 73 L CA 0.004 54.839 54.840 -0.007 0.000 0.880 73 L CB 0.256 42.293 42.059 -0.038 0.000 1.192 73 L HN 0.267 nan 8.230 nan 0.000 0.463 74 A N 4.086 126.873 122.820 -0.055 0.000 2.565 74 A HA 0.529 4.851 4.320 0.003 0.000 0.237 74 A C 0.631 178.138 177.584 -0.128 0.000 1.053 74 A CA 0.712 52.671 52.037 -0.130 0.000 0.755 74 A CB -0.410 18.472 19.000 -0.196 0.000 0.980 74 A HN 1.067 nan 8.150 nan 0.000 0.506 75 G N 0.901 109.609 108.800 -0.154 0.000 2.548 75 G HA2 0.524 4.485 3.960 0.003 0.000 0.301 75 G HA3 0.524 4.485 3.960 0.003 0.000 0.301 75 G C -2.770 172.081 174.900 -0.081 0.000 1.349 75 G CA -0.205 44.835 45.100 -0.100 0.000 0.792 75 G HN 0.251 nan 8.290 nan 0.000 0.481 76 P HA 0.080 nan 4.420 nan 0.000 0.226 76 P C 0.539 177.882 177.300 0.073 0.000 1.153 76 P CA 1.311 64.389 63.100 -0.036 0.000 0.777 76 P CB 0.234 31.810 31.700 -0.207 0.000 0.794 77 D N -1.835 118.648 120.400 0.139 0.000 2.559 77 D HA 0.050 4.692 4.640 0.003 0.000 0.234 77 D C -0.568 175.838 176.300 0.176 0.000 1.226 77 D CA -0.226 53.921 54.000 0.245 0.000 0.830 77 D CB -0.211 40.704 40.800 0.192 0.000 1.028 77 D HN 0.018 nan 8.370 nan 0.000 0.492 78 D N 0.941 121.424 120.400 0.138 0.000 2.329 78 D HA 0.298 4.940 4.640 0.003 0.000 0.246 78 D C 0.706 177.201 176.300 0.327 0.000 1.111 78 D CA -0.222 53.878 54.000 0.166 0.000 0.941 78 D CB 1.776 42.616 40.800 0.067 0.000 1.169 78 D HN 0.185 nan 8.370 nan 0.000 0.441 79 I N 1.290 122.053 120.570 0.323 0.000 2.359 79 I HA 0.126 4.298 4.170 0.003 0.000 0.294 79 I C -0.324 175.967 176.117 0.289 0.000 0.987 79 I CA -1.016 60.483 61.300 0.333 0.000 1.225 79 I CB 0.986 39.116 38.000 0.216 0.000 1.366 79 I HN 0.290 nan 8.210 nan 0.000 0.466 80 Y N 7.029 127.422 120.300 0.156 0.000 2.359 80 Y HA 0.387 4.939 4.550 0.003 0.000 0.330 80 Y C -0.645 175.207 175.900 -0.080 0.000 1.143 80 Y CA -0.148 57.888 58.100 -0.107 0.000 1.318 80 Y CB 0.955 39.409 38.460 -0.010 0.000 1.234 80 Y HN 0.233 nan 8.280 nan 0.000 0.522 81 V N 6.698 125.996 119.914 -1.025 0.000 2.444 81 V HA 0.264 4.386 4.120 0.003 0.000 0.294 81 V C -0.246 175.348 176.094 -0.833 0.000 1.022 81 V CA -0.814 61.097 62.300 -0.649 0.000 0.850 81 V CB 1.336 32.960 31.823 -0.332 0.000 0.992 81 V HN 0.892 nan 8.190 nan 0.000 0.426 82 S N 6.129 121.575 115.700 -0.423 0.000 2.592 82 S HA 0.365 4.837 4.470 0.003 0.000 0.271 82 S C -1.561 173.013 174.600 -0.044 0.000 1.326 82 S CA -0.902 57.217 58.200 -0.136 0.000 1.024 82 S CB 1.481 64.729 63.200 0.080 0.000 0.921 82 S HN 0.535 nan 8.310 nan 0.000 0.527 83 P HA -0.055 nan 4.420 nan 0.000 0.220 83 P C 1.632 178.947 177.300 0.025 0.000 1.148 83 P CA 1.243 64.367 63.100 0.039 0.000 0.803 83 P CB -0.086 31.661 31.700 0.079 0.000 0.782 84 S N -0.837 114.882 115.700 0.032 0.000 2.377 84 S HA -0.173 4.299 4.470 0.003 0.000 0.223 84 S C 2.047 176.656 174.600 0.014 0.000 1.030 84 S CA 0.798 59.007 58.200 0.016 0.000 0.970 84 S CB -1.117 62.097 63.200 0.023 0.000 0.830 84 S HN 0.103 nan 8.310 nan 0.000 0.473 85 Q N 0.775 120.606 119.800 0.052 0.000 2.030 85 Q HA -0.019 4.323 4.340 0.003 0.000 0.204 85 Q C 2.288 178.372 176.000 0.139 0.000 0.986 85 Q CA 1.951 57.831 55.803 0.129 0.000 0.843 85 Q CB -0.492 28.319 28.738 0.123 0.000 0.904 85 Q HN 0.596 nan 8.270 nan 0.000 0.420 86 I N 0.603 121.208 120.570 0.058 0.000 2.113 86 I HA -0.366 3.806 4.170 0.003 0.000 0.242 86 I C 2.384 178.525 176.117 0.039 0.000 1.064 86 I CA 1.488 62.815 61.300 0.045 0.000 1.320 86 I CB -0.306 37.690 38.000 -0.005 0.000 1.028 86 I HN 0.211 nan 8.210 nan 0.000 0.406 87 R N -0.042 120.461 120.500 0.004 0.000 2.120 87 R HA -0.154 4.188 4.340 0.003 0.000 0.234 87 R C 2.399 178.651 176.300 -0.079 0.000 1.123 87 R CA 1.005 57.089 56.100 -0.027 0.000 0.975 87 R CB -0.344 29.939 30.300 -0.029 0.000 0.866 87 R HN 0.390 nan 8.270 nan 0.000 0.446 88 R N 0.164 120.574 120.500 -0.149 0.000 2.064 88 R HA -0.069 4.273 4.340 0.003 0.000 0.228 88 R C 1.143 177.138 176.300 -0.508 0.000 1.144 88 R CA 1.580 57.420 56.100 -0.434 0.000 0.932 88 R CB -0.064 29.764 30.300 -0.786 0.000 0.833 88 R HN 0.148 nan 8.270 nan 0.000 0.429 89 F N 0.148 120.096 119.950 -0.004 0.000 2.645 89 F HA 0.272 4.800 4.527 0.003 0.000 0.300 89 F C 0.391 176.189 175.800 -0.003 0.000 1.115 89 F CA -0.456 57.544 58.000 -0.001 0.000 1.355 89 F CB 0.084 39.084 39.000 -0.000 0.000 1.026 89 F HN 0.061 nan 8.300 nan 0.000 0.536 90 N N 1.516 120.274 118.700 0.097 0.000 2.780 90 N HA -0.186 4.556 4.740 0.003 0.000 0.248 90 N C -0.446 175.105 175.510 0.069 0.000 1.102 90 N CA 0.205 53.290 53.050 0.058 0.000 0.697 90 N CB -1.218 37.301 38.487 0.053 0.000 1.028 90 N HN 0.266 nan 8.380 nan 0.000 0.554 91 L N 0.402 121.674 121.223 0.081 0.000 2.485 91 L HA 0.128 4.470 4.340 0.003 0.000 0.275 91 L C 1.127 178.010 176.870 0.021 0.000 1.207 91 L CA 0.568 55.441 54.840 0.054 0.000 0.855 91 L CB 0.336 42.422 42.059 0.045 0.000 1.114 91 L HN 0.038 nan 8.230 nan 0.000 0.485 92 R N 0.833 121.343 120.500 0.017 0.000 2.686 92 R HA 0.301 4.643 4.340 0.003 0.000 0.286 92 R C -0.339 175.963 176.300 0.002 0.000 0.969 92 R CA -0.732 55.375 56.100 0.012 0.000 0.898 92 R CB 2.147 32.467 30.300 0.033 0.000 1.183 92 R HN 0.696 nan 8.270 nan 0.000 0.456 93 T N -0.695 113.854 114.554 -0.007 0.000 2.902 93 T HA 0.284 4.635 4.350 0.003 0.000 0.301 93 T C 1.109 175.800 174.700 -0.015 0.000 1.012 93 T CA 1.097 63.184 62.100 -0.022 0.000 1.151 93 T CB 0.770 69.621 68.868 -0.028 0.000 0.946 93 T HN 0.847 nan 8.240 nan 0.000 0.542 94 G N 3.206 111.980 108.800 -0.043 0.000 2.428 94 G HA2 -0.160 3.802 3.960 0.003 0.000 0.199 94 G HA3 -0.160 3.802 3.960 0.003 0.000 0.199 94 G C -0.135 174.743 174.900 -0.036 0.000 1.005 94 G CA -0.126 44.945 45.100 -0.049 0.000 0.671 94 G HN 0.810 nan 8.290 nan 0.000 0.485 95 D N 2.087 122.473 120.400 -0.023 0.000 2.488 95 D HA 0.363 5.005 4.640 0.003 0.000 0.238 95 D C 0.398 176.656 176.300 -0.070 0.000 1.138 95 D CA 0.976 54.959 54.000 -0.028 0.000 0.873 95 D CB 0.897 41.684 40.800 -0.022 0.000 1.183 95 D HN 0.168 nan 8.370 nan 0.000 0.458 96 T N 3.258 117.739 114.554 -0.121 0.000 2.728 96 T HA 0.423 4.775 4.350 0.003 0.000 0.296 96 T C 0.608 175.153 174.700 -0.258 0.000 0.940 96 T CA -0.368 61.611 62.100 -0.202 0.000 1.013 96 T CB 0.374 69.026 68.868 -0.360 0.000 0.912 96 T HN 0.155 nan 8.240 nan 0.000 0.484 97 I N 2.266 122.730 120.570 -0.177 0.000 2.474 97 I HA 0.422 4.594 4.170 0.003 0.000 0.294 97 I C 0.205 176.238 176.117 -0.139 0.000 1.005 97 I CA -0.645 60.552 61.300 -0.171 0.000 1.113 97 I CB 2.005 39.930 38.000 -0.125 0.000 1.289 97 I HN 0.494 nan 8.210 nan 0.000 0.436 98 S N 2.729 118.341 115.700 -0.148 0.000 2.513 98 S HA 0.933 5.405 4.470 0.003 0.000 0.299 98 S C 0.035 174.611 174.600 -0.040 0.000 1.087 98 S CA -0.486 57.666 58.200 -0.080 0.000 1.012 98 S CB 2.178 65.315 63.200 -0.105 0.000 1.044 98 S HN 0.983 nan 8.310 nan 0.000 0.485 99 G N 1.998 110.829 108.800 0.052 0.000 2.393 99 G HA2 0.381 4.343 3.960 0.003 0.000 0.264 99 G HA3 0.381 4.343 3.960 0.003 0.000 0.264 99 G C -2.125 172.880 174.900 0.175 0.000 1.221 99 G CA -0.712 44.445 45.100 0.094 0.000 0.912 99 G HN 0.507 nan 8.290 nan 0.000 0.483 100 K N 0.756 121.215 120.400 0.097 0.000 2.323 100 K HA 0.564 4.886 4.320 0.003 0.000 0.259 100 K C -0.312 176.320 176.600 0.054 0.000 0.947 100 K CA -0.569 55.737 56.287 0.032 0.000 0.819 100 K CB 2.318 34.789 32.500 -0.047 0.000 1.109 100 K HN 0.630 nan 8.250 nan 0.000 0.429 101 I N 0.012 120.625 120.570 0.072 0.000 2.707 101 I HA 0.600 4.772 4.170 0.003 0.000 0.309 101 I C -0.546 175.678 176.117 0.180 0.000 1.001 101 I CA -1.106 60.285 61.300 0.152 0.000 1.129 101 I CB 1.662 39.787 38.000 0.208 0.000 1.308 101 I HN 0.587 nan 8.210 nan 0.000 0.466 102 R N 2.766 123.394 120.500 0.213 0.000 2.854 102 R HA 0.775 5.117 4.340 0.003 0.000 0.271 102 R C -3.038 173.313 176.300 0.084 0.000 0.996 102 R CA -1.917 54.275 56.100 0.153 0.000 0.961 102 R CB 0.611 30.947 30.300 0.061 0.000 1.182 102 R HN 0.309 nan 8.270 nan 0.000 0.479 103 P HA 0.090 nan 4.420 nan 0.000 0.271 103 P C -2.441 174.532 177.300 -0.544 0.000 1.238 103 P CA -1.189 61.449 63.100 -0.769 0.000 0.794 103 P CB -0.089 31.371 31.700 -0.399 0.000 0.959 104 P HA 0.142 nan 4.420 nan 0.000 0.271 104 P C 0.325 177.501 177.300 -0.207 0.000 1.380 104 P CA 0.073 62.997 63.100 -0.293 0.000 0.992 104 P CB 0.078 31.646 31.700 -0.220 0.000 1.230 105 K N 1.977 122.283 120.400 -0.157 0.000 2.030 105 K HA -0.176 4.146 4.320 0.003 0.000 0.222 105 K C 0.472 177.012 176.600 -0.099 0.000 1.056 105 K CA 1.645 57.865 56.287 -0.112 0.000 0.957 105 K CB -0.042 32.407 32.500 -0.086 0.000 0.727 105 K HN 0.503 nan 8.250 nan 0.000 0.452 106 E N -3.032 117.109 120.200 -0.097 0.000 2.748 106 E HA 0.194 4.545 4.350 0.003 0.000 0.320 106 E C -0.917 175.630 176.600 -0.087 0.000 0.996 106 E CA 0.114 56.465 56.400 -0.082 0.000 0.835 106 E CB 1.644 31.306 29.700 -0.063 0.000 1.265 106 E HN 0.380 nan 8.360 nan 0.000 0.420 107 G N 2.667 111.415 108.800 -0.086 0.000 2.143 107 G HA2 -0.281 3.681 3.960 0.003 0.000 0.248 107 G HA3 -0.281 3.681 3.960 0.003 0.000 0.248 107 G C -0.071 174.754 174.900 -0.126 0.000 0.991 107 G CA 0.798 45.843 45.100 -0.092 0.000 0.689 107 G HN 0.407 nan 8.290 nan 0.000 0.522 108 E N -1.605 118.508 120.200 -0.146 0.000 2.281 108 E HA 0.706 5.058 4.350 0.003 0.000 0.262 108 E C 0.841 177.302 176.600 -0.232 0.000 0.933 108 E CA -1.088 55.194 56.400 -0.197 0.000 0.809 108 E CB 1.132 30.716 29.700 -0.194 0.000 1.242 108 E HN 0.201 nan 8.360 nan 0.000 0.418 109 R N 0.065 120.326 120.500 -0.399 0.000 2.487 109 R HA 0.206 4.548 4.340 0.003 0.000 0.272 109 R C -0.586 175.257 176.300 -0.760 0.000 0.928 109 R CA -0.001 55.708 56.100 -0.652 0.000 1.077 109 R CB 0.611 30.329 30.300 -0.969 0.000 1.265 109 R HN 0.366 nan 8.270 nan 0.000 0.537 110 Y N -0.896 119.480 120.300 0.128 0.000 2.524 110 Y HA 0.386 4.938 4.550 0.003 0.000 0.347 110 Y C -0.095 175.978 175.900 0.288 0.000 1.005 110 Y CA -2.103 56.185 58.100 0.313 0.000 1.025 110 Y CB 0.703 39.400 38.460 0.396 0.000 1.275 110 Y HN -0.241 nan 8.280 nan 0.000 0.460 111 F N 1.511 121.736 119.950 0.459 0.000 2.553 111 F HA 0.406 4.935 4.527 0.003 0.000 0.356 111 F C 0.767 176.741 175.800 0.291 0.000 1.142 111 F CA 0.233 58.411 58.000 0.298 0.000 1.322 111 F CB 0.486 39.637 39.000 0.251 0.000 1.126 111 F HN 0.560 nan 8.300 nan 0.000 0.599 112 A N 2.977 126.004 122.820 0.344 0.000 2.330 112 A HA 0.659 4.981 4.320 0.003 0.000 0.329 112 A C -1.382 176.347 177.584 0.242 0.000 1.135 112 A CA -0.823 51.401 52.037 0.313 0.000 0.817 112 A CB 1.250 20.392 19.000 0.236 0.000 1.269 112 A HN 0.711 nan 8.150 nan 0.000 0.469 113 L N 1.990 123.328 121.223 0.192 0.000 2.315 113 L HA 0.363 4.704 4.340 0.003 0.000 0.283 113 L C 0.556 177.491 176.870 0.108 0.000 1.089 113 L CA 0.104 55.017 54.840 0.121 0.000 0.833 113 L CB 0.469 42.565 42.059 0.062 0.000 1.170 113 L HN 0.799 nan 8.230 nan 0.000 0.442 114 L N 4.029 125.308 121.223 0.094 0.000 2.286 114 L HA 0.322 4.664 4.340 0.003 0.000 0.203 114 L C 0.214 177.126 176.870 0.071 0.000 1.068 114 L CA 0.478 55.366 54.840 0.079 0.000 0.811 114 L CB 0.175 42.273 42.059 0.064 0.000 0.989 114 L HN 0.597 nan 8.230 nan 0.000 0.467 115 K N -0.048 120.386 120.400 0.057 0.000 2.613 115 K HA 0.363 4.685 4.320 0.003 0.000 0.248 115 K C -1.229 175.371 176.600 -0.001 0.000 0.959 115 K CA -0.551 55.764 56.287 0.046 0.000 0.855 115 K CB 2.493 35.022 32.500 0.049 0.000 1.143 115 K HN -0.220 nan 8.250 nan 0.000 0.437 116 V N 3.903 123.769 119.914 -0.081 0.000 2.529 116 V HA -0.034 4.088 4.120 0.003 0.000 0.292 116 V C 0.553 176.529 176.094 -0.196 0.000 1.028 116 V CA 0.286 62.437 62.300 -0.247 0.000 1.074 116 V CB 0.639 32.040 31.823 -0.703 0.000 0.958 116 V HN 0.747 nan 8.190 nan 0.000 0.481 117 N N 3.069 121.687 118.700 -0.135 0.000 2.591 117 N HA 0.152 4.894 4.740 0.003 0.000 0.200 117 N C 0.430 175.870 175.510 -0.115 0.000 1.040 117 N CA 0.446 53.449 53.050 -0.079 0.000 0.911 117 N CB 0.505 38.988 38.487 -0.005 0.000 1.259 117 N HN 0.741 nan 8.380 nan 0.000 0.438 118 E N -0.279 119.831 120.200 -0.150 0.000 2.312 118 E HA 0.552 4.904 4.350 0.003 0.000 0.267 118 E C -1.354 175.109 176.600 -0.228 0.000 0.894 118 E CA -0.648 55.650 56.400 -0.170 0.000 0.773 118 E CB 3.177 32.780 29.700 -0.162 0.000 1.241 118 E HN -0.282 nan 8.360 nan 0.000 0.432 119 V N 3.756 123.547 119.914 -0.205 0.000 2.447 119 V HA 0.205 4.327 4.120 0.003 0.000 0.292 119 V C -0.521 175.454 176.094 -0.199 0.000 1.021 119 V CA -0.852 61.335 62.300 -0.187 0.000 0.850 119 V CB 1.309 33.074 31.823 -0.098 0.000 1.005 119 V HN 0.775 nan 8.190 nan 0.000 0.426 120 N N 4.633 123.137 118.700 -0.326 0.000 2.740 120 N HA -0.231 4.511 4.740 0.003 0.000 0.248 120 N C -0.029 175.265 175.510 -0.359 0.000 1.062 120 N CA 0.970 53.821 53.050 -0.332 0.000 0.704 120 N CB -1.166 37.305 38.487 -0.026 0.000 0.968 120 N HN 0.820 nan 8.380 nan 0.000 0.547 121 F N -2.636 117.207 119.950 -0.178 0.000 3.071 121 F HA -0.264 4.265 4.527 0.003 0.000 0.295 121 F C 0.696 176.375 175.800 -0.201 0.000 0.919 121 F CA 1.064 58.961 58.000 -0.171 0.000 1.050 121 F CB -1.327 37.577 39.000 -0.160 0.000 1.040 121 F HN 0.304 nan 8.300 nan 0.000 0.692 122 D N -0.502 119.835 120.400 -0.104 0.000 2.643 122 D HA 0.271 4.913 4.640 0.003 0.000 0.283 122 D C -0.675 175.603 176.300 -0.036 0.000 1.242 122 D CA -0.808 53.153 54.000 -0.065 0.000 0.863 122 D CB 1.366 42.104 40.800 -0.104 0.000 1.382 122 D HN -0.057 nan 8.370 nan 0.000 0.444 123 K N 1.657 122.060 120.400 0.005 0.000 2.436 123 K HA 0.128 4.450 4.320 0.003 0.000 0.282 123 K C -1.721 174.895 176.600 0.025 0.000 1.044 123 K CA -1.020 55.276 56.287 0.015 0.000 1.028 123 K CB 0.774 33.296 32.500 0.037 0.000 0.919 123 K HN 0.169 nan 8.250 nan 0.000 0.474 124 P HA -0.166 nan 4.420 nan 0.000 0.220 124 P C -0.153 177.238 177.300 0.152 0.000 1.144 124 P CA 1.297 64.371 63.100 -0.043 0.000 0.800 124 P CB 0.238 31.792 31.700 -0.243 0.000 0.772 125 E N -1.292 119.005 120.200 0.162 0.000 2.499 125 E HA 0.134 4.486 4.350 0.003 0.000 0.207 125 E C -0.043 176.626 176.600 0.114 0.000 1.034 125 E CA -0.298 56.209 56.400 0.178 0.000 1.098 125 E CB -0.094 29.704 29.700 0.164 0.000 1.148 125 E HN 0.259 nan 8.360 nan 0.000 0.447 130 K N 0.868 121.243 120.400 -0.042 0.000 2.494 130 K HA 0.184 4.506 4.320 0.003 0.000 0.273 130 K C 0.388 176.987 176.600 -0.001 0.000 0.970 130 K CA 0.145 56.426 56.287 -0.011 0.000 0.963 130 K CB 1.117 33.613 32.500 -0.007 0.000 0.913 130 K HN 0.430 nan 8.250 nan 0.000 0.502 131 I N 3.140 123.747 120.570 0.061 0.000 2.575 131 I HA -0.113 4.058 4.170 0.003 0.000 0.285 131 I C 1.525 177.696 176.117 0.089 0.000 1.085 131 I CA 0.047 61.438 61.300 0.153 0.000 1.403 131 I CB 0.818 38.988 38.000 0.283 0.000 1.409 131 I HN 0.653 nan 8.210 nan 0.000 0.557 132 L N 6.787 127.949 121.223 -0.102 0.000 2.089 132 L HA -0.259 4.083 4.340 0.003 0.000 0.213 132 L C 1.660 178.376 176.870 -0.258 0.000 1.079 132 L CA 2.201 56.846 54.840 -0.325 0.000 0.758 132 L CB -0.333 41.363 42.059 -0.604 0.000 0.891 132 L HN 0.627 nan 8.230 nan 0.000 0.433 133 F N 0.266 120.196 119.950 -0.033 0.000 2.451 133 F HA -0.127 4.402 4.527 0.003 0.000 0.299 133 F C 2.006 177.791 175.800 -0.024 0.000 1.101 133 F CA 0.997 58.980 58.000 -0.028 0.000 1.436 133 F CB -0.412 38.574 39.000 -0.023 0.000 1.074 133 F HN 0.333 nan 8.300 nan 0.000 0.553 134 E N -0.649 119.636 120.200 0.142 0.000 2.558 134 E HA 0.140 4.492 4.350 0.003 0.000 0.205 134 E C -0.463 176.151 176.600 0.023 0.000 1.006 134 E CA -0.302 56.140 56.400 0.071 0.000 0.961 134 E CB -0.273 29.466 29.700 0.064 0.000 1.044 134 E HN 0.197 nan 8.360 nan 0.000 0.465 135 N N 1.730 120.427 118.700 -0.004 0.000 2.524 135 N HA 0.261 5.002 4.740 0.003 0.000 0.283 135 N C -0.135 175.361 175.510 -0.023 0.000 1.142 135 N CA -0.251 52.785 53.050 -0.024 0.000 0.984 135 N CB 1.320 39.777 38.487 -0.049 0.000 1.155 135 N HN 0.154 nan 8.380 nan 0.000 0.467 136 L N 0.895 122.106 121.223 -0.021 0.000 2.349 136 L HA 0.246 4.588 4.340 0.003 0.000 0.275 136 L C 0.633 177.486 176.870 -0.029 0.000 1.115 136 L CA -0.157 54.671 54.840 -0.020 0.000 0.820 136 L CB 0.392 42.443 42.059 -0.014 0.000 1.135 136 L HN 0.339 nan 8.230 nan 0.000 0.445 137 T N 3.147 117.683 114.554 -0.030 0.000 3.316 137 T HA 0.284 4.636 4.350 0.003 0.000 0.341 137 T C -2.085 172.595 174.700 -0.033 0.000 1.397 137 T CA -1.033 61.044 62.100 -0.038 0.000 1.085 137 T CB 0.168 69.011 68.868 -0.040 0.000 1.160 137 T HN 0.352 nan 8.240 nan 0.000 0.694 138 P HA 0.245 nan 4.420 nan 0.000 0.272 138 P C 1.093 178.373 177.300 -0.033 0.000 1.240 138 P CA -0.560 62.524 63.100 -0.027 0.000 0.791 138 P CB 0.784 32.470 31.700 -0.024 0.000 0.978 139 L N 0.409 121.616 121.223 -0.027 0.000 2.012 139 L HA -0.156 4.186 4.340 0.003 0.000 0.210 139 L C 1.486 178.334 176.870 -0.037 0.000 1.073 139 L CA 2.473 57.295 54.840 -0.030 0.000 0.748 139 L CB -1.333 40.714 42.059 -0.020 0.000 0.891 139 L HN 0.765 nan 8.230 nan 0.000 0.431 140 H N -2.981 116.070 119.070 -0.033 0.000 3.213 140 H HA 0.149 4.707 4.556 0.003 0.000 0.288 140 H C 0.774 176.081 175.328 -0.035 0.000 1.327 140 H CA 0.501 56.526 56.048 -0.039 0.000 1.238 140 H CB -2.102 27.628 29.762 -0.052 0.000 1.296 140 H HN 0.450 nan 8.280 nan 0.000 0.415 141 A N 0.072 122.878 122.820 -0.024 0.000 2.431 141 A HA 0.281 4.603 4.320 0.003 0.000 0.239 141 A C 2.003 179.578 177.584 -0.015 0.000 1.230 141 A CA 1.104 53.130 52.037 -0.019 0.000 0.928 141 A CB -0.246 18.748 19.000 -0.010 0.000 1.006 141 A HN 1.079 nan 8.150 nan 0.000 0.520 142 N N 1.566 120.255 118.700 -0.018 0.000 2.133 142 N HA -0.170 4.572 4.740 0.003 0.000 0.193 142 N C 0.333 175.835 175.510 -0.015 0.000 1.012 142 N CA 2.100 55.141 53.050 -0.016 0.000 0.871 142 N CB -0.156 38.319 38.487 -0.020 0.000 1.011 142 N HN 0.508 nan 8.380 nan 0.000 0.435 143 S N -1.916 113.770 115.700 -0.022 0.000 2.605 143 S HA 0.358 4.830 4.470 0.003 0.000 0.279 143 S C -0.811 173.770 174.600 -0.031 0.000 1.166 143 S CA -1.121 57.067 58.200 -0.020 0.000 0.975 143 S CB 1.414 64.603 63.200 -0.017 0.000 1.111 143 S HN 0.430 nan 8.310 nan 0.000 0.465 144 R N 2.134 122.626 120.500 -0.013 0.000 2.537 144 R HA 0.449 4.791 4.340 0.003 0.000 0.280 144 R C -0.877 175.405 176.300 -0.030 0.000 1.058 144 R CA -0.026 56.067 56.100 -0.012 0.000 1.057 144 R CB 0.101 30.412 30.300 0.017 0.000 0.973 144 R HN 0.773 nan 8.270 nan 0.000 0.438 145 L N 5.390 126.564 121.223 -0.082 0.000 2.371 145 L HA 0.427 4.768 4.340 0.003 0.000 0.262 145 L C 0.676 177.616 176.870 0.116 0.000 1.054 145 L CA -0.491 54.237 54.840 -0.187 0.000 0.924 145 L CB 0.825 42.596 42.059 -0.480 0.000 1.295 145 L HN 0.639 nan 8.230 nan 0.000 0.441 153 S N -0.486 115.157 115.700 -0.095 0.000 2.707 153 S HA 0.636 5.108 4.470 0.003 0.000 0.276 153 S C 1.819 176.341 174.600 -0.130 0.000 1.179 153 S CA 0.329 58.465 58.200 -0.106 0.000 0.992 153 S CB 1.343 64.478 63.200 -0.109 0.000 1.030 153 S HN 0.933 nan 8.310 nan 0.000 0.554 154 T N -1.763 112.690 114.554 -0.168 0.000 2.881 154 T HA -0.108 4.244 4.350 0.003 0.000 0.270 154 T C 1.263 175.820 174.700 -0.238 0.000 1.068 154 T CA 1.349 63.300 62.100 -0.248 0.000 1.131 154 T CB -0.794 67.838 68.868 -0.394 0.000 0.871 154 T HN 0.689 nan 8.240 nan 0.000 0.479 155 E N 0.951 121.041 120.200 -0.183 0.000 2.219 155 E HA -0.175 4.177 4.350 0.003 0.000 0.198 155 E C 1.487 178.023 176.600 -0.106 0.000 0.998 155 E CA 1.353 57.670 56.400 -0.137 0.000 0.818 155 E CB -0.214 29.417 29.700 -0.115 0.000 0.741 155 E HN 0.554 nan 8.360 nan 0.000 0.477 156 D N -0.463 119.872 120.400 -0.108 0.000 2.339 156 D HA 0.038 4.679 4.640 0.003 0.000 0.217 156 D C 1.580 177.846 176.300 -0.057 0.000 1.050 156 D CA 0.086 54.038 54.000 -0.079 0.000 0.856 156 D CB 0.245 40.994 40.800 -0.085 0.000 0.922 156 D HN 0.082 nan 8.370 nan 0.000 0.518 157 L N -0.618 120.562 121.223 -0.071 0.000 2.095 157 L HA -0.064 4.278 4.340 0.003 0.000 0.204 157 L C 2.319 179.184 176.870 -0.008 0.000 1.080 157 L CA 0.959 55.773 54.840 -0.043 0.000 0.759 157 L CB -0.742 41.281 42.059 -0.060 0.000 0.914 157 L HN -0.001 nan 8.230 nan 0.000 0.439 158 T N 0.479 115.029 114.554 -0.006 0.000 2.597 158 T HA -0.308 4.043 4.350 0.003 0.000 0.267 158 T C 2.028 176.744 174.700 0.026 0.000 1.053 158 T CA 1.839 63.954 62.100 0.025 0.000 1.165 158 T CB -0.418 68.462 68.868 0.020 0.000 0.863 158 T HN 0.460 nan 8.240 nan 0.000 0.427 159 A N 1.340 124.167 122.820 0.011 0.000 1.917 159 A HA -0.184 4.138 4.320 0.003 0.000 0.219 159 A C 2.388 179.988 177.584 0.026 0.000 1.182 159 A CA 1.899 53.947 52.037 0.020 0.000 0.633 159 A CB -0.569 18.436 19.000 0.009 0.000 0.819 159 A HN 0.437 nan 8.150 nan 0.000 0.448 160 R N -0.988 119.521 120.500 0.015 0.000 2.062 160 R HA -0.037 4.305 4.340 0.003 0.000 0.229 160 R C 2.130 178.451 176.300 0.035 0.000 1.128 160 R CA 1.376 57.487 56.100 0.019 0.000 0.960 160 R CB -0.454 29.848 30.300 0.002 0.000 0.855 160 R HN 0.396 nan 8.270 nan 0.000 0.432 161 V N 1.640 121.580 119.914 0.043 0.000 2.261 161 V HA -0.266 3.856 4.120 0.003 0.000 0.246 161 V C 2.322 178.480 176.094 0.106 0.000 1.047 161 V CA 1.759 64.108 62.300 0.081 0.000 1.015 161 V CB -0.539 31.339 31.823 0.092 0.000 0.642 161 V HN 0.319 nan 8.190 nan 0.000 0.446 162 L N 0.152 121.421 121.223 0.077 0.000 2.010 162 L HA -0.322 4.020 4.340 0.003 0.000 0.219 162 L C 2.270 179.168 176.870 0.046 0.000 1.077 162 L CA 2.348 57.223 54.840 0.060 0.000 0.773 162 L CB -0.566 41.520 42.059 0.046 0.000 0.892 162 L HN 0.349 nan 8.230 nan 0.000 0.436 163 D N -0.746 119.681 120.400 0.044 0.000 2.311 163 D HA -0.149 4.493 4.640 0.003 0.000 0.212 163 D C 1.954 178.270 176.300 0.027 0.000 0.972 163 D CA 1.068 55.088 54.000 0.033 0.000 0.887 163 D CB 0.075 40.897 40.800 0.035 0.000 0.915 163 D HN 0.399 nan 8.370 nan 0.000 0.497 164 L N -1.290 119.970 121.223 0.060 0.000 2.672 164 L HA 0.286 4.628 4.340 0.003 0.000 0.236 164 L C 1.971 178.895 176.870 0.089 0.000 1.092 164 L CA 0.222 55.113 54.840 0.085 0.000 0.887 164 L CB 0.308 42.450 42.059 0.137 0.000 1.168 164 L HN -0.093 nan 8.230 nan 0.000 0.502 165 A N -0.291 122.554 122.820 0.042 0.000 1.909 165 A HA 0.091 4.413 4.320 0.003 0.000 0.209 165 A C 1.132 178.601 177.584 -0.192 0.000 1.247 165 A CA 0.876 52.779 52.037 -0.225 0.000 0.660 165 A CB 0.029 18.939 19.000 -0.149 0.000 0.910 165 A HN 0.285 nan 8.150 nan 0.000 0.465 166 S N 0.451 116.101 115.700 -0.083 0.000 2.252 166 S HA 0.547 5.019 4.470 0.003 0.000 0.187 166 S C -3.150 171.428 174.600 -0.037 0.000 1.587 166 S CA -1.551 56.611 58.200 -0.063 0.000 1.215 166 S CB 0.761 63.944 63.200 -0.028 0.000 1.085 166 S HN 0.061 nan 8.310 nan 0.000 0.466 167 P HA 0.174 nan 4.420 nan 0.000 0.262 167 P C -0.647 176.639 177.300 -0.025 0.000 1.182 167 P CA 0.217 63.297 63.100 -0.032 0.000 0.761 167 P CB 0.328 32.003 31.700 -0.043 0.000 0.795 168 I N 2.668 123.228 120.570 -0.017 0.000 2.433 168 I HA 0.556 4.728 4.170 0.003 0.000 0.292 168 I C 0.804 176.896 176.117 -0.041 0.000 1.001 168 I CA -0.073 61.213 61.300 -0.024 0.000 1.119 168 I CB 1.960 39.952 38.000 -0.014 0.000 1.289 168 I HN 0.398 nan 8.210 nan 0.000 0.438 169 G N 4.812 113.582 108.800 -0.051 0.000 2.714 169 G HA2 0.502 4.464 3.960 0.003 0.000 0.292 169 G HA3 0.502 4.464 3.960 0.003 0.000 0.292 169 G C -0.856 173.996 174.900 -0.081 0.000 1.308 169 G CA -0.907 44.153 45.100 -0.066 0.000 0.964 169 G HN 0.485 nan 8.290 nan 0.000 0.484 170 R N -0.098 120.349 120.500 -0.088 0.000 2.507 170 R HA 0.349 4.691 4.340 0.003 0.000 0.341 170 R C 1.182 177.438 176.300 -0.073 0.000 0.960 170 R CA 1.481 57.528 56.100 -0.088 0.000 1.032 170 R CB 0.047 30.299 30.300 -0.080 0.000 0.933 170 R HN 1.263 nan 8.270 nan 0.000 0.418 171 G N 2.033 110.788 108.800 -0.075 0.000 2.131 171 G HA2 -0.229 3.733 3.960 0.003 0.000 0.223 171 G HA3 -0.229 3.733 3.960 0.003 0.000 0.223 171 G C 0.104 174.951 174.900 -0.088 0.000 0.990 171 G CA -0.543 44.509 45.100 -0.080 0.000 0.671 171 G HN 0.491 nan 8.290 nan 0.000 0.521 172 Q N -0.500 119.253 119.800 -0.078 0.000 2.474 172 Q HA 0.261 4.603 4.340 0.003 0.000 0.256 172 Q C 0.706 176.632 176.000 -0.124 0.000 1.048 172 Q CA 0.142 55.895 55.803 -0.084 0.000 0.922 172 Q CB 0.681 29.386 28.738 -0.054 0.000 1.288 172 Q HN 0.517 nan 8.270 nan 0.000 0.484 173 R N 0.548 120.936 120.500 -0.186 0.000 2.332 173 R HA 0.436 4.778 4.340 0.003 0.000 0.306 173 R C -0.577 175.581 176.300 -0.237 0.000 1.117 173 R CA -0.148 55.718 56.100 -0.391 0.000 1.108 173 R CB 0.204 30.157 30.300 -0.579 0.000 1.126 173 R HN 0.643 nan 8.270 nan 0.000 0.548 174 G N 2.997 111.795 108.800 -0.003 0.000 2.379 174 G HA2 0.472 4.434 3.960 0.003 0.000 0.327 174 G HA3 0.472 4.434 3.960 0.003 0.000 0.327 174 G C -1.589 173.536 174.900 0.376 0.000 1.145 174 G CA -0.532 44.659 45.100 0.152 0.000 0.905 174 G HN 0.381 nan 8.290 nan 0.000 0.466 175 L N 2.036 123.445 121.223 0.310 0.000 2.322 175 L HA 0.597 4.939 4.340 0.003 0.000 0.281 175 L C -0.374 176.530 176.870 0.055 0.000 1.014 175 L CA -0.684 54.289 54.840 0.222 0.000 0.815 175 L CB 1.671 43.877 42.059 0.245 0.000 1.247 175 L HN 0.416 nan 8.230 nan 0.000 0.421 176 I N 5.319 125.884 120.570 -0.008 0.000 2.328 176 I HA 0.294 4.466 4.170 0.003 0.000 0.287 176 I C -0.662 175.373 176.117 -0.137 0.000 1.012 176 I CA -0.810 60.450 61.300 -0.067 0.000 1.195 176 I CB 1.609 39.586 38.000 -0.038 0.000 1.350 176 I HN 0.195 nan 8.210 nan 0.000 0.464 177 V N 6.367 126.127 119.914 -0.257 0.000 2.408 177 V HA 0.527 4.649 4.120 0.003 0.000 0.267 177 V C 0.473 176.439 176.094 -0.214 0.000 1.047 177 V CA -0.279 61.830 62.300 -0.318 0.000 0.937 177 V CB 0.919 32.401 31.823 -0.570 0.000 0.999 177 V HN 0.804 nan 8.190 nan 0.000 0.472 178 A N 7.695 130.410 122.820 -0.176 0.000 2.359 178 A HA 0.902 5.223 4.320 0.003 0.000 0.303 178 A C -2.849 174.666 177.584 -0.114 0.000 1.066 178 A CA -1.776 50.193 52.037 -0.113 0.000 0.730 178 A CB 1.713 20.665 19.000 -0.081 0.000 1.211 178 A HN 0.619 nan 8.150 nan 0.000 0.439 179 P HA 0.405 nan 4.420 nan 0.000 0.277 179 P C -2.633 174.632 177.300 -0.060 0.000 1.276 179 P CA -1.224 61.832 63.100 -0.074 0.000 0.788 179 P CB -0.202 31.465 31.700 -0.053 0.000 1.114 180 P HA 0.071 nan 4.420 nan 0.000 0.272 180 P C -0.642 176.636 177.300 -0.035 0.000 1.223 180 P CA -0.084 62.989 63.100 -0.045 0.000 0.784 180 P CB -0.051 31.622 31.700 -0.044 0.000 0.923 181 K N 0.126 120.508 120.400 -0.031 0.000 3.689 181 K HA -0.169 4.153 4.320 0.003 0.000 0.276 181 K C 0.052 176.639 176.600 -0.022 0.000 0.932 181 K CA 0.805 57.077 56.287 -0.024 0.000 0.758 181 K CB -2.655 29.830 32.500 -0.025 0.000 1.500 181 K HN 0.558 nan 8.250 nan 0.000 0.448 182 A N 0.260 123.068 122.820 -0.019 0.000 2.609 182 A HA 0.544 4.866 4.320 0.003 0.000 0.286 182 A C 1.351 178.936 177.584 0.001 0.000 1.138 182 A CA 0.666 52.696 52.037 -0.012 0.000 0.960 182 A CB 0.520 19.512 19.000 -0.014 0.000 1.208 182 A HN 1.226 nan 8.150 nan 0.000 0.541 183 G N 0.598 109.401 108.800 0.004 0.000 2.141 183 G HA2 -0.327 3.634 3.960 0.003 0.000 0.242 183 G HA3 -0.327 3.634 3.960 0.003 0.000 0.242 183 G C 1.093 176.002 174.900 0.016 0.000 0.982 183 G CA 0.872 45.985 45.100 0.020 0.000 0.662 183 G HN 0.577 nan 8.290 nan 0.000 0.527 184 K N 0.077 120.478 120.400 0.001 0.000 2.032 184 K HA -0.149 4.173 4.320 0.003 0.000 0.218 184 K C 1.688 178.289 176.600 0.001 0.000 1.054 184 K CA 1.957 58.240 56.287 -0.006 0.000 0.941 184 K CB -0.540 31.946 32.500 -0.023 0.000 0.720 184 K HN 0.449 nan 8.250 nan 0.000 0.449 188 L N 0.448 121.682 121.223 0.019 0.000 1.989 188 L HA -0.244 4.098 4.340 0.003 0.000 0.211 188 L C 2.345 179.228 176.870 0.022 0.000 1.071 188 L CA 2.346 57.198 54.840 0.020 0.000 0.749 188 L CB -0.391 41.677 42.059 0.015 0.000 0.890 188 L HN 0.503 nan 8.230 nan 0.000 0.431 189 Q N -0.547 119.264 119.800 0.017 0.000 2.096 189 Q HA -0.222 4.119 4.340 0.003 0.000 0.204 189 Q C 2.117 178.125 176.000 0.013 0.000 0.982 189 Q CA 1.424 57.236 55.803 0.014 0.000 0.850 189 Q CB -0.159 28.585 28.738 0.010 0.000 0.901 189 Q HN 0.461 nan 8.270 nan 0.000 0.422 190 N N 0.576 119.283 118.700 0.011 0.000 2.043 190 N HA -0.169 4.573 4.740 0.003 0.000 0.193 190 N C 1.814 177.335 175.510 0.018 0.000 1.037 190 N CA 1.306 54.360 53.050 0.006 0.000 0.851 190 N CB -0.080 38.411 38.487 0.007 0.000 1.027 190 N HN 0.247 nan 8.380 nan 0.000 0.422 191 I N 1.075 121.662 120.570 0.028 0.000 2.208 191 I HA -0.248 3.924 4.170 0.003 0.000 0.245 191 I C 2.479 178.626 176.117 0.049 0.000 1.097 191 I CA 1.048 62.372 61.300 0.041 0.000 1.363 191 I CB -0.524 37.500 38.000 0.040 0.000 1.051 191 I HN 0.099 nan 8.210 nan 0.000 0.413 192 A N 0.614 123.459 122.820 0.040 0.000 1.898 192 A HA -0.225 4.097 4.320 0.003 0.000 0.216 192 A C 2.298 179.910 177.584 0.048 0.000 1.181 192 A CA 1.432 53.496 52.037 0.044 0.000 0.620 192 A CB -0.595 18.425 19.000 0.034 0.000 0.819 192 A HN 0.482 nan 8.150 nan 0.000 0.442 193 Q N -0.773 119.046 119.800 0.032 0.000 2.050 193 Q HA -0.146 4.195 4.340 0.003 0.000 0.202 193 Q C 2.451 178.485 176.000 0.056 0.000 0.980 193 Q CA 1.639 57.458 55.803 0.027 0.000 0.840 193 Q CB -0.332 28.399 28.738 -0.012 0.000 0.898 193 Q HN 0.604 nan 8.270 nan 0.000 0.424 194 S N 0.512 116.245 115.700 0.055 0.000 2.359 194 S HA -0.146 4.326 4.470 0.003 0.000 0.224 194 S C 1.912 176.609 174.600 0.161 0.000 1.035 194 S CA 1.038 59.296 58.200 0.096 0.000 1.018 194 S CB -0.210 63.040 63.200 0.083 0.000 0.876 194 S HN 0.275 nan 8.310 nan 0.000 0.448 195 I N 1.287 121.951 120.570 0.157 0.000 2.226 195 I HA -0.177 3.995 4.170 0.003 0.000 0.245 195 I C 2.678 178.889 176.117 0.157 0.000 1.100 195 I CA 1.016 62.439 61.300 0.205 0.000 1.374 195 I CB -0.611 37.470 38.000 0.135 0.000 1.057 195 I HN 0.316 nan 8.210 nan 0.000 0.413 196 A N 0.678 123.565 122.820 0.113 0.000 1.841 196 A HA -0.307 4.015 4.320 0.003 0.000 0.216 196 A C 2.284 179.920 177.584 0.087 0.000 1.199 196 A CA 1.887 53.975 52.037 0.086 0.000 0.621 196 A CB -1.320 17.725 19.000 0.074 0.000 0.835 196 A HN 0.453 nan 8.150 nan 0.000 0.445 197 Y N 1.330 121.615 120.300 -0.024 0.000 1.979 197 Y HA -0.322 4.229 4.550 0.003 0.000 0.262 197 Y C 2.364 178.200 175.900 -0.108 0.000 1.142 197 Y CA 2.672 60.740 58.100 -0.053 0.000 1.096 197 Y CB -0.440 37.991 38.460 -0.048 0.000 0.958 197 Y HN 0.359 nan 8.280 nan 0.000 0.484 198 N N -0.914 117.750 118.700 -0.060 0.000 2.309 198 N HA -0.134 4.608 4.740 0.003 0.000 0.182 198 N C -0.046 175.079 175.510 -0.641 0.000 1.018 198 N CA 1.479 54.272 53.050 -0.429 0.000 0.876 198 N CB -0.239 37.946 38.487 -0.502 0.000 0.972 198 N HN 0.534 nan 8.380 nan 0.000 0.434 199 H N -1.421 117.639 119.070 -0.016 0.000 2.616 199 H HA 0.240 4.798 4.556 0.003 0.000 0.229 199 H C -1.772 173.541 175.328 -0.026 0.000 1.418 199 H CA -1.177 54.857 56.048 -0.022 0.000 1.248 199 H CB 1.325 31.084 29.762 -0.005 0.000 1.822 199 H HN 0.128 nan 8.280 nan 0.000 0.522 200 P HA -0.109 nan 4.420 nan 0.000 0.226 200 P C 1.413 178.712 177.300 -0.003 0.000 1.153 200 P CA 0.871 63.970 63.100 -0.002 0.000 0.777 200 P CB 0.328 32.002 31.700 -0.044 0.000 0.794 201 D N -0.500 119.906 120.400 0.010 0.000 2.178 201 D HA -0.117 4.525 4.640 0.003 0.000 0.201 201 D C 0.233 176.532 176.300 -0.002 0.000 0.980 201 D CA 0.534 54.533 54.000 -0.000 0.000 0.842 201 D CB -0.958 39.850 40.800 0.014 0.000 0.948 201 D HN 0.145 nan 8.370 nan 0.000 0.472 202 C N 1.015 120.328 119.300 0.021 0.000 2.443 202 C HA 0.473 4.935 4.460 0.003 0.000 0.369 202 C C 0.699 175.687 174.990 -0.004 0.000 1.241 202 C CA -1.126 57.894 59.018 0.003 0.000 2.413 202 C CB 1.370 29.110 27.740 0.000 0.000 2.451 202 C HN 0.036 nan 8.230 nan 0.000 0.595 203 V N 3.657 123.565 119.914 -0.011 0.000 2.339 203 V HA 0.155 4.277 4.120 0.003 0.000 0.261 203 V C 0.300 176.401 176.094 0.011 0.000 1.058 203 V CA 0.055 62.350 62.300 -0.008 0.000 0.897 203 V CB 0.054 31.874 31.823 -0.005 0.000 1.052 203 V HN 0.672 nan 8.190 nan 0.000 0.480 207 L N 6.647 127.923 121.223 0.088 0.000 2.319 207 L HA 0.751 5.093 4.340 0.003 0.000 0.281 207 L C -1.035 175.864 176.870 0.048 0.000 1.005 207 L CA -0.042 54.854 54.840 0.093 0.000 0.828 207 L CB 1.357 43.514 42.059 0.162 0.000 1.227 207 L HN 0.581 nan 8.230 nan 0.000 0.415 208 L N 6.242 127.483 121.223 0.031 0.000 2.313 208 L HA 0.417 4.759 4.340 0.003 0.000 0.283 208 L C 0.474 177.344 176.870 0.000 0.000 1.013 208 L CA -0.647 54.197 54.840 0.006 0.000 0.816 208 L CB 1.744 43.809 42.059 0.009 0.000 1.236 208 L HN 0.564 nan 8.230 nan 0.000 0.419 209 I N 1.022 121.570 120.570 -0.037 0.000 2.522 209 I HA 0.011 4.182 4.170 0.003 0.000 0.240 209 I C 1.006 177.082 176.117 -0.068 0.000 1.078 209 I CA 1.263 62.527 61.300 -0.060 0.000 1.422 209 I CB -0.105 37.810 38.000 -0.141 0.000 1.188 209 I HN 0.665 nan 8.210 nan 0.000 0.442 210 D N 1.060 121.401 120.400 -0.099 0.000 2.980 210 D HA 0.149 4.791 4.640 0.003 0.000 0.333 210 D C 0.018 176.367 176.300 0.082 0.000 1.356 210 D CA -0.086 53.861 54.000 -0.088 0.000 0.847 210 D CB 0.429 41.099 40.800 -0.218 0.000 1.122 210 D HN 0.075 nan 8.370 nan 0.000 0.475 211 E N -0.040 120.211 120.200 0.085 0.000 2.312 211 E HA 0.327 4.678 4.350 0.003 0.000 0.259 211 E C -0.061 176.658 176.600 0.197 0.000 1.122 211 E CA -0.461 56.003 56.400 0.107 0.000 0.922 211 E CB 0.877 30.603 29.700 0.043 0.000 1.109 211 E HN 0.064 nan 8.360 nan 0.000 0.442 212 R N 3.086 123.710 120.500 0.206 0.000 2.390 212 R HA 0.177 4.519 4.340 0.003 0.000 0.291 212 R C -1.843 174.493 176.300 0.060 0.000 1.070 212 R CA -1.474 54.767 56.100 0.235 0.000 1.014 212 R CB 0.347 30.794 30.300 0.245 0.000 1.007 212 R HN 0.446 nan 8.270 nan 0.000 0.466 213 P HA -0.293 nan 4.420 nan 0.000 0.214 213 P C 1.088 178.382 177.300 -0.009 0.000 1.163 213 P CA 1.402 64.475 63.100 -0.044 0.000 0.889 213 P CB 0.111 31.767 31.700 -0.075 0.000 0.790 214 E N 0.500 120.707 120.200 0.013 0.000 2.114 214 E HA -0.287 4.065 4.350 0.003 0.000 0.199 214 E C 1.883 178.491 176.600 0.014 0.000 1.008 214 E CA 1.690 58.098 56.400 0.014 0.000 0.810 214 E CB -1.087 28.628 29.700 0.025 0.000 0.739 214 E HN 0.208 nan 8.360 nan 0.000 0.456 215 E N 0.745 120.959 120.200 0.024 0.000 2.204 215 E HA -0.089 4.263 4.350 0.003 0.000 0.195 215 E C 2.092 178.699 176.600 0.011 0.000 0.990 215 E CA 0.988 57.400 56.400 0.021 0.000 0.821 215 E CB 0.041 29.760 29.700 0.032 0.000 0.750 215 E HN 0.207 nan 8.360 nan 0.000 0.477 216 V N -0.401 119.515 119.914 0.004 0.000 2.407 216 V HA -0.170 3.951 4.120 0.003 0.000 0.245 216 V C 2.122 178.211 176.094 -0.008 0.000 1.041 216 V CA 1.977 64.275 62.300 -0.005 0.000 1.040 216 V CB -0.550 31.263 31.823 -0.016 0.000 0.671 216 V HN 0.288 nan 8.190 nan 0.000 0.455 217 T N -0.413 114.136 114.554 -0.009 0.000 2.881 217 T HA -0.129 4.223 4.350 0.003 0.000 0.270 217 T C 0.963 175.660 174.700 -0.005 0.000 1.068 217 T CA 0.950 63.044 62.100 -0.010 0.000 1.131 217 T CB -0.078 68.784 68.868 -0.010 0.000 0.871 217 T HN 0.704 nan 8.240 nan 0.000 0.479 221 R N 0.586 121.083 120.500 -0.004 0.000 2.235 221 R HA 0.125 4.467 4.340 0.003 0.000 0.213 221 R C 1.826 178.126 176.300 -0.001 0.000 1.059 221 R CA 0.854 56.952 56.100 -0.003 0.000 0.997 221 R CB 0.289 30.587 30.300 -0.004 0.000 0.884 221 R HN 0.199 nan 8.270 nan 0.000 0.462 222 L N -0.109 121.115 121.223 0.002 0.000 2.316 222 L HA 0.128 4.470 4.340 0.003 0.000 0.207 222 L C 0.415 177.289 176.870 0.007 0.000 1.070 222 L CA 0.202 55.044 54.840 0.003 0.000 0.820 222 L CB 0.250 42.311 42.059 0.003 0.000 0.992 222 L HN -0.105 nan 8.230 nan 0.000 0.466 223 V N 2.098 122.017 119.914 0.009 0.000 2.479 223 V HA 0.001 4.123 4.120 0.003 0.000 0.281 223 V C 0.419 176.521 176.094 0.013 0.000 1.031 223 V CA -0.186 62.123 62.300 0.015 0.000 1.038 223 V CB 0.392 32.226 31.823 0.017 0.000 0.981 223 V HN 0.255 nan 8.190 nan 0.000 0.478 224 K N 5.028 125.438 120.400 0.018 0.000 2.127 224 K HA 0.572 4.894 4.320 0.003 0.000 0.261 224 K C 0.511 177.120 176.600 0.015 0.000 1.129 224 K CA 0.093 56.389 56.287 0.015 0.000 0.993 224 K CB 0.570 33.082 32.500 0.019 0.000 1.410 224 K HN 0.975 nan 8.250 nan 0.000 0.380 225 G N 1.416 110.223 108.800 0.012 0.000 2.327 225 G HA2 -0.025 3.937 3.960 0.003 0.000 0.291 225 G HA3 -0.025 3.937 3.960 0.003 0.000 0.291 225 G C -1.635 173.275 174.900 0.017 0.000 1.290 225 G CA -0.922 44.187 45.100 0.015 0.000 0.857 225 G HN 0.385 nan 8.290 nan 0.000 0.520 226 E N -0.788 119.429 120.200 0.028 0.000 2.289 226 E HA 0.476 4.827 4.350 0.003 0.000 0.278 226 E C -0.730 175.885 176.600 0.025 0.000 1.032 226 E CA -0.285 56.132 56.400 0.029 0.000 0.854 226 E CB 1.630 31.366 29.700 0.060 0.000 1.046 226 E HN 0.230 nan 8.360 nan 0.000 0.409 227 V N 5.559 125.475 119.914 0.002 0.000 2.325 227 V HA 0.167 4.289 4.120 0.003 0.000 0.280 227 V C -0.418 175.661 176.094 -0.024 0.000 1.016 227 V CA -0.621 61.680 62.300 0.001 0.000 0.818 227 V CB 1.515 33.337 31.823 -0.002 0.000 1.019 227 V HN 0.411 nan 8.190 nan 0.000 0.434 228 V N 4.459 124.373 119.914 -0.001 0.000 2.439 228 V HA 0.880 5.002 4.120 0.003 0.000 0.282 228 V C 0.393 176.492 176.094 0.007 0.000 1.039 228 V CA -0.064 62.224 62.300 -0.020 0.000 0.913 228 V CB 1.554 33.419 31.823 0.070 0.000 0.983 228 V HN 0.936 nan 8.190 nan 0.000 0.460 229 A N 3.807 126.617 122.820 -0.016 0.000 2.549 229 A HA 0.871 5.193 4.320 0.003 0.000 0.297 229 A C -0.479 177.105 177.584 0.001 0.000 1.061 229 A CA -0.314 51.723 52.037 0.000 0.000 0.690 229 A CB 2.181 21.174 19.000 -0.012 0.000 1.287 229 A HN 0.983 nan 8.150 nan 0.000 0.402 230 S N 0.556 116.275 115.700 0.032 0.000 2.568 230 S HA 0.868 5.340 4.470 0.003 0.000 0.293 230 S C -0.128 174.509 174.600 0.061 0.000 1.089 230 S CA 0.296 58.522 58.200 0.043 0.000 0.945 230 S CB 1.782 65.044 63.200 0.103 0.000 1.077 230 S HN 2.047 nan 8.310 nan 0.000 0.485 231 T N 0.167 114.728 114.554 0.011 0.000 2.942 231 T HA 0.534 4.886 4.350 0.003 0.000 0.289 231 T C 0.777 175.488 174.700 0.018 0.000 1.044 231 T CA -0.776 61.293 62.100 -0.052 0.000 1.023 231 T CB 0.656 69.372 68.868 -0.253 0.000 1.123 231 T HN 1.079 nan 8.240 nan 0.000 0.512 232 F N 0.247 120.252 119.950 0.091 0.000 2.724 232 F HA 0.184 4.713 4.527 0.003 0.000 0.297 232 F C 0.973 176.821 175.800 0.080 0.000 1.200 232 F CA 0.095 58.151 58.000 0.093 0.000 1.468 232 F CB -1.122 37.889 39.000 0.019 0.000 1.116 232 F HN 0.411 nan 8.300 nan 0.000 0.599 233 D N 0.550 120.773 120.400 -0.296 0.000 2.183 233 D HA -0.047 4.595 4.640 0.003 0.000 0.205 233 D C 0.778 177.034 176.300 -0.073 0.000 0.962 233 D CA 0.777 54.654 54.000 -0.205 0.000 0.849 233 D CB -0.061 40.565 40.800 -0.291 0.000 0.978 233 D HN 0.536 nan 8.370 nan 0.000 0.488 234 E N 1.168 121.313 120.200 -0.093 0.000 2.318 234 E HA 0.332 4.684 4.350 0.003 0.000 0.265 234 E C -2.302 174.159 176.600 -0.231 0.000 1.069 234 E CA -1.912 54.389 56.400 -0.166 0.000 0.893 234 E CB 0.459 30.023 29.700 -0.227 0.000 1.076 234 E HN -0.097 nan 8.360 nan 0.000 0.414 235 P HA -0.129 nan 4.420 nan 0.000 0.270 235 P C 0.129 177.227 177.300 -0.336 0.000 1.221 235 P CA 0.395 63.384 63.100 -0.185 0.000 0.788 235 P CB 0.465 32.084 31.700 -0.135 0.000 0.904 236 A N 1.416 124.189 122.820 -0.078 0.000 1.933 236 A HA -0.173 4.149 4.320 0.003 0.000 0.218 236 A C 2.120 179.647 177.584 -0.096 0.000 1.175 236 A CA 2.187 54.264 52.037 0.066 0.000 0.628 236 A CB -1.700 17.361 19.000 0.101 0.000 0.814 236 A HN 0.612 nan 8.150 nan 0.000 0.444 237 S N 0.161 115.795 115.700 -0.109 0.000 2.383 237 S HA -0.259 4.213 4.470 0.003 0.000 0.229 237 S C 1.947 176.456 174.600 -0.152 0.000 1.030 237 S CA 1.501 59.639 58.200 -0.103 0.000 1.002 237 S CB -0.404 62.753 63.200 -0.072 0.000 0.829 237 S HN 0.597 nan 8.310 nan 0.000 0.467 238 R N 1.472 121.828 120.500 -0.239 0.000 2.062 238 R HA -0.101 4.241 4.340 0.003 0.000 0.231 238 R C 2.348 178.511 176.300 -0.229 0.000 1.136 238 R CA 1.883 57.835 56.100 -0.247 0.000 0.948 238 R CB -0.853 29.272 30.300 -0.293 0.000 0.845 238 R HN 0.569 nan 8.270 nan 0.000 0.430 239 H N -0.322 118.697 119.070 -0.084 0.000 2.357 239 H HA -0.152 4.406 4.556 0.003 0.000 0.296 239 H C 2.152 177.377 175.328 -0.172 0.000 1.108 239 H CA 1.864 57.845 56.048 -0.111 0.000 1.273 239 H CB -0.765 28.921 29.762 -0.125 0.000 1.367 239 H HN 0.118 nan 8.280 nan 0.000 0.498 240 V N 1.300 121.128 119.914 -0.143 0.000 2.261 240 V HA -0.280 3.842 4.120 0.003 0.000 0.246 240 V C 2.813 178.836 176.094 -0.119 0.000 1.047 240 V CA 2.128 64.240 62.300 -0.314 0.000 1.015 240 V CB -0.639 30.912 31.823 -0.454 0.000 0.642 240 V HN 0.425 nan 8.190 nan 0.000 0.446 241 Q N -0.144 119.618 119.800 -0.063 0.000 2.014 241 Q HA -0.240 4.102 4.340 0.003 0.000 0.207 241 Q C 2.286 178.317 176.000 0.051 0.000 0.993 241 Q CA 2.906 58.708 55.803 -0.002 0.000 0.850 241 Q CB -0.320 28.411 28.738 -0.011 0.000 0.916 241 Q HN 0.465 nan 8.270 nan 0.000 0.417 242 V N 1.352 121.306 119.914 0.067 0.000 2.278 242 V HA -0.370 3.752 4.120 0.003 0.000 0.251 242 V C 2.483 178.678 176.094 0.169 0.000 1.062 242 V CA 2.237 64.626 62.300 0.147 0.000 1.038 242 V CB -1.235 30.658 31.823 0.118 0.000 0.646 242 V HN 0.595 nan 8.190 nan 0.000 0.447 243 A N -1.012 121.889 122.820 0.135 0.000 1.930 243 A HA -0.125 4.197 4.320 0.003 0.000 0.217 243 A C 1.376 179.162 177.584 0.336 0.000 1.175 243 A CA 0.948 53.137 52.037 0.254 0.000 0.627 243 A CB -0.318 18.765 19.000 0.138 0.000 0.815 243 A HN 0.678 nan 8.150 nan 0.000 0.443 247 I N 1.006 121.579 120.570 0.006 0.000 2.876 247 I HA 0.068 4.240 4.170 0.003 0.000 0.264 247 I C 2.188 178.244 176.117 -0.102 0.000 1.204 247 I CA 1.648 62.856 61.300 -0.152 0.000 1.485 247 I CB 0.044 37.821 38.000 -0.372 0.000 1.103 247 I HN 0.269 nan 8.210 nan 0.000 0.446 248 E N 0.555 120.731 120.200 -0.040 0.000 2.028 248 E HA -0.241 4.111 4.350 0.003 0.000 0.190 248 E C 2.086 178.666 176.600 -0.034 0.000 0.984 248 E CA 0.812 57.199 56.400 -0.021 0.000 0.800 248 E CB -0.395 29.309 29.700 0.007 0.000 0.758 248 E HN 0.443 nan 8.360 nan 0.000 0.448 249 K N 0.910 121.283 120.400 -0.046 0.000 2.077 249 K HA -0.230 4.092 4.320 0.003 0.000 0.213 249 K C 2.088 178.689 176.600 0.002 0.000 1.051 249 K CA 1.686 57.961 56.287 -0.020 0.000 0.929 249 K CB -0.126 32.363 32.500 -0.019 0.000 0.715 249 K HN 0.082 nan 8.250 nan 0.000 0.451 250 A N 1.192 123.997 122.820 -0.025 0.000 1.877 250 A HA -0.197 4.125 4.320 0.003 0.000 0.216 250 A C 1.927 179.472 177.584 -0.066 0.000 1.186 250 A CA 1.858 53.871 52.037 -0.040 0.000 0.620 250 A CB -0.406 18.544 19.000 -0.083 0.000 0.822 250 A HN 0.336 nan 8.150 nan 0.000 0.443 251 K N -1.073 119.260 120.400 -0.111 0.000 2.057 251 K HA -0.154 4.167 4.320 0.003 0.000 0.207 251 K C 2.319 178.867 176.600 -0.087 0.000 1.049 251 K CA 1.320 57.509 56.287 -0.162 0.000 0.931 251 K CB -0.193 32.142 32.500 -0.275 0.000 0.714 251 K HN 0.134 nan 8.250 nan 0.000 0.440 252 R N 1.288 121.773 120.500 -0.025 0.000 2.094 252 R HA -0.091 4.251 4.340 0.003 0.000 0.239 252 R C 2.229 178.589 176.300 0.100 0.000 1.137 252 R CA 1.316 57.436 56.100 0.035 0.000 0.943 252 R CB -1.105 29.230 30.300 0.058 0.000 0.850 252 R HN 0.215 nan 8.270 nan 0.000 0.433 253 L N 0.036 121.323 121.223 0.107 0.000 2.012 253 L HA -0.195 4.147 4.340 0.003 0.000 0.210 253 L C 2.251 179.175 176.870 0.091 0.000 1.073 253 L CA 1.467 56.393 54.840 0.144 0.000 0.748 253 L CB -0.619 41.502 42.059 0.102 0.000 0.891 253 L HN 0.040 nan 8.230 nan 0.000 0.431 254 V N -0.353 119.568 119.914 0.011 0.000 2.626 254 V HA -0.220 3.902 4.120 0.003 0.000 0.252 254 V C 2.186 178.260 176.094 -0.034 0.000 1.067 254 V CA 1.381 63.667 62.300 -0.024 0.000 1.081 254 V CB -0.584 31.195 31.823 -0.074 0.000 0.686 254 V HN 0.481 nan 8.190 nan 0.000 0.468 255 E N -0.812 119.355 120.200 -0.056 0.000 2.338 255 E HA -0.131 4.221 4.350 0.003 0.000 0.197 255 E C 1.242 177.721 176.600 -0.202 0.000 1.007 255 E CA 0.566 56.889 56.400 -0.128 0.000 0.849 255 E CB -0.094 29.509 29.700 -0.162 0.000 0.774 255 E HN 0.702 nan 8.360 nan 0.000 0.506 256 H N 0.270 119.346 119.070 0.010 0.000 2.568 256 H HA 0.197 4.755 4.556 0.003 0.000 0.302 256 H C 0.284 175.617 175.328 0.009 0.000 1.065 256 H CA 0.158 56.219 56.048 0.021 0.000 1.140 256 H CB 0.337 30.127 29.762 0.047 0.000 1.474 256 H HN 0.028 nan 8.280 nan 0.000 0.545 257 K N 0.303 120.737 120.400 0.058 0.000 3.407 257 K HA -0.172 4.150 4.320 0.003 0.000 0.312 257 K C -0.086 176.532 176.600 0.030 0.000 1.302 257 K CA 0.624 56.930 56.287 0.032 0.000 0.931 257 K CB -0.437 32.083 32.500 0.034 0.000 1.257 257 K HN 0.295 nan 8.250 nan 0.000 0.454 258 K N 0.896 121.322 120.400 0.043 0.000 2.126 258 K HA 0.141 4.463 4.320 0.003 0.000 0.257 258 K C -0.341 176.256 176.600 -0.004 0.000 1.007 258 K CA -0.515 55.783 56.287 0.020 0.000 0.928 258 K CB 0.572 33.089 32.500 0.029 0.000 1.013 258 K HN 0.011 nan 8.250 nan 0.000 0.473 259 D N 1.719 122.111 120.400 -0.014 0.000 2.359 259 D HA 0.206 4.848 4.640 0.003 0.000 0.230 259 D C -0.443 175.842 176.300 -0.024 0.000 1.118 259 D CA -0.239 53.744 54.000 -0.027 0.000 0.844 259 D CB 1.395 42.173 40.800 -0.036 0.000 1.059 259 D HN 0.038 nan 8.370 nan 0.000 0.493 260 V N 2.960 122.858 119.914 -0.026 0.000 2.975 260 V HA 0.559 4.681 4.120 0.003 0.000 0.318 260 V C 0.407 176.488 176.094 -0.021 0.000 1.077 260 V CA -0.765 61.524 62.300 -0.017 0.000 1.000 260 V CB 2.077 33.891 31.823 -0.015 0.000 1.066 260 V HN 0.370 nan 8.190 nan 0.000 0.452 261 I N 3.098 123.666 120.570 -0.003 0.000 2.548 261 I HA 0.463 4.634 4.170 0.003 0.000 0.287 261 I C -1.165 174.974 176.117 0.036 0.000 1.103 261 I CA -0.198 61.106 61.300 0.006 0.000 1.049 261 I CB 2.022 40.024 38.000 0.003 0.000 1.232 261 I HN 0.399 nan 8.210 nan 0.000 0.429 262 I N 6.496 127.100 120.570 0.056 0.000 2.377 262 I HA 0.389 4.561 4.170 0.003 0.000 0.293 262 I C -0.514 175.678 176.117 0.125 0.000 0.987 262 I CA -0.510 60.853 61.300 0.104 0.000 1.185 262 I CB 1.618 39.705 38.000 0.144 0.000 1.341 262 I HN 0.288 nan 8.210 nan 0.000 0.455 263 L N 6.914 128.205 121.223 0.113 0.000 2.265 263 L HA 0.412 4.754 4.340 0.003 0.000 0.289 263 L C -0.848 176.086 176.870 0.108 0.000 1.033 263 L CA -0.725 54.175 54.840 0.100 0.000 0.814 263 L CB 1.453 43.553 42.059 0.067 0.000 1.203 263 L HN 0.388 nan 8.230 nan 0.000 0.423 264 L N 4.071 125.359 121.223 0.109 0.000 2.277 264 L HA 0.349 4.690 4.340 0.003 0.000 0.284 264 L C -0.131 176.730 176.870 -0.016 0.000 1.028 264 L CA -0.073 54.800 54.840 0.055 0.000 0.835 264 L CB 1.002 43.087 42.059 0.045 0.000 1.215 264 L HN 0.384 nan 8.230 nan 0.000 0.425 265 D N 3.499 123.885 120.400 -0.024 0.000 2.359 265 D HA 0.184 4.826 4.640 0.003 0.000 0.250 265 D C -0.392 175.847 176.300 -0.100 0.000 1.264 265 D CA 0.717 54.685 54.000 -0.052 0.000 0.911 265 D CB 0.344 41.125 40.800 -0.032 0.000 1.056 265 D HN 0.627 nan 8.370 nan 0.000 0.499 266 S N 3.011 118.629 115.700 -0.138 0.000 3.817 266 S HA -0.190 4.281 4.470 0.003 0.000 0.752 266 S C 0.792 175.233 174.600 -0.265 0.000 0.479 266 S CA -0.182 57.907 58.200 -0.186 0.000 1.425 266 S CB -1.224 61.882 63.200 -0.158 0.000 0.808 266 S HN 0.587 nan 8.310 nan 0.000 1.047 267 I N 4.719 125.073 120.570 -0.361 0.000 2.394 267 I HA -0.070 4.102 4.170 0.003 0.000 0.251 267 I C 2.334 178.169 176.117 -0.469 0.000 1.136 267 I CA 2.707 63.690 61.300 -0.528 0.000 1.425 267 I CB -0.470 37.025 38.000 -0.842 0.000 1.079 267 I HN 0.890 nan 8.210 nan 0.000 0.425 268 T N -1.058 113.278 114.554 -0.364 0.000 2.720 268 T HA -0.200 4.152 4.350 0.003 0.000 0.268 268 T C 2.115 176.707 174.700 -0.179 0.000 1.037 268 T CA 1.148 63.107 62.100 -0.235 0.000 1.144 268 T CB -0.522 68.253 68.868 -0.154 0.000 0.864 268 T HN 0.268 nan 8.240 nan 0.000 0.444 269 R N 0.707 121.093 120.500 -0.191 0.000 2.090 269 R HA 0.218 4.560 4.340 0.003 0.000 0.228 269 R C 2.479 178.660 176.300 -0.198 0.000 1.110 269 R CA 0.640 56.627 56.100 -0.188 0.000 0.973 269 R CB -1.305 28.872 30.300 -0.204 0.000 0.869 269 R HN 0.393 nan 8.270 nan 0.000 0.440 270 L N 1.241 122.338 121.223 -0.209 0.000 1.990 270 L HA -0.156 4.185 4.340 0.003 0.000 0.213 270 L C 2.209 179.046 176.870 -0.055 0.000 1.072 270 L CA 2.256 56.990 54.840 -0.178 0.000 0.755 270 L CB -0.911 40.997 42.059 -0.251 0.000 0.889 270 L HN 0.169 nan 8.230 nan 0.000 0.432 271 A N -0.756 122.045 122.820 -0.032 0.000 1.933 271 A HA -0.183 4.139 4.320 0.003 0.000 0.218 271 A C 2.300 179.926 177.584 0.069 0.000 1.175 271 A CA 1.385 53.474 52.037 0.087 0.000 0.628 271 A CB -0.524 18.517 19.000 0.069 0.000 0.814 271 A HN 0.468 nan 8.150 nan 0.000 0.444 272 R N -0.205 120.290 120.500 -0.008 0.000 2.096 272 R HA -0.191 4.151 4.340 0.003 0.000 0.240 272 R C 2.446 178.758 176.300 0.020 0.000 1.139 272 R CA 1.572 57.670 56.100 -0.003 0.000 0.952 272 R CB -1.209 29.061 30.300 -0.050 0.000 0.854 272 R HN 0.549 nan 8.270 nan 0.000 0.436 273 A N 0.354 123.166 122.820 -0.014 0.000 1.865 273 A HA -0.196 4.126 4.320 0.003 0.000 0.217 273 A C 2.074 179.677 177.584 0.031 0.000 1.191 273 A CA 1.384 53.426 52.037 0.008 0.000 0.623 273 A CB -0.892 18.088 19.000 -0.032 0.000 0.826 273 A HN 0.310 nan 8.150 nan 0.000 0.444 274 Y N 0.494 120.819 120.300 0.042 0.000 2.274 274 Y HA -0.172 4.379 4.550 0.003 0.000 0.290 274 Y C 2.518 178.449 175.900 0.050 0.000 1.145 274 Y CA 1.337 59.467 58.100 0.050 0.000 1.203 274 Y CB -0.328 38.164 38.460 0.052 0.000 0.984 274 Y HN 0.458 nan 8.280 nan 0.000 0.533 275 N N -0.088 118.731 118.700 0.198 0.000 2.166 275 N HA -0.162 4.580 4.740 0.003 0.000 0.186 275 N C 1.845 177.414 175.510 0.098 0.000 1.019 275 N CA 1.874 55.002 53.050 0.130 0.000 0.856 275 N CB -0.257 38.287 38.487 0.096 0.000 0.993 275 N HN 0.439 nan 8.380 nan 0.000 0.426 276 T N -2.169 112.436 114.554 0.084 0.000 3.113 276 T HA 0.121 4.473 4.350 0.003 0.000 0.256 276 T C 1.554 176.293 174.700 0.065 0.000 1.131 276 T CA 0.431 62.570 62.100 0.065 0.000 1.074 276 T CB 0.132 69.033 68.868 0.056 0.000 0.944 276 T HN -0.046 nan 8.240 nan 0.000 0.516 277 V N 0.335 120.300 119.914 0.085 0.000 3.572 277 V HA 0.381 4.503 4.120 0.003 0.000 0.260 277 V C 0.680 176.837 176.094 0.104 0.000 1.324 277 V CA -0.079 62.269 62.300 0.079 0.000 1.068 277 V CB 1.111 32.971 31.823 0.061 0.000 0.837 277 V HN 0.323 nan 8.190 nan 0.000 0.450 278 V N 3.495 123.488 119.914 0.131 0.000 2.408 278 V HA 0.274 4.395 4.120 0.003 0.000 0.267 278 V C -1.996 174.147 176.094 0.082 0.000 1.047 278 V CA -1.595 60.778 62.300 0.121 0.000 0.937 278 V CB 0.866 32.772 31.823 0.139 0.000 0.999 278 V HN 0.363 nan 8.190 nan 0.000 0.472 279 P HA 0.046 nan 4.420 nan 0.000 0.264 279 P C 0.078 177.405 177.300 0.045 0.000 1.173 279 P CA 0.346 63.476 63.100 0.050 0.000 0.761 279 P CB 0.408 32.134 31.700 0.044 0.000 0.794 285 L N 2.542 123.774 121.223 0.015 0.000 2.352 285 L HA 0.820 5.162 4.340 0.003 0.000 0.269 285 L C 0.954 177.834 176.870 0.016 0.000 1.034 285 L CA -0.080 54.771 54.840 0.018 0.000 0.806 285 L CB 2.218 44.288 42.059 0.019 0.000 1.244 285 L HN 0.737 nan 8.230 nan 0.000 0.447 286 T N -3.501 111.064 114.554 0.020 0.000 3.475 286 T HA 0.384 4.736 4.350 0.003 0.000 0.310 286 T C 0.519 175.232 174.700 0.021 0.000 0.963 286 T CA 0.281 62.392 62.100 0.018 0.000 0.985 286 T CB 0.437 69.315 68.868 0.016 0.000 1.198 286 T HN 0.935 nan 8.240 nan 0.000 0.508 287 G N -0.848 107.965 108.800 0.022 0.000 3.784 287 G HA2 0.420 4.382 3.960 0.003 0.000 0.220 287 G HA3 0.420 4.382 3.960 0.003 0.000 0.220 287 G C 0.796 175.710 174.900 0.023 0.000 0.895 287 G CA 0.329 45.442 45.100 0.023 0.000 0.939 287 G HN 1.474 nan 8.290 nan 0.000 0.708 288 G N -1.143 107.671 108.800 0.023 0.000 2.481 288 G HA2 0.095 4.057 3.960 0.003 0.000 0.200 288 G HA3 0.095 4.057 3.960 0.003 0.000 0.200 288 G C 0.640 175.558 174.900 0.030 0.000 1.012 288 G CA 0.580 45.694 45.100 0.024 0.000 0.676 288 G HN 1.757 nan 8.290 nan 0.000 0.488 289 V N 3.084 123.019 119.914 0.035 0.000 2.521 289 V HA 0.489 4.611 4.120 0.003 0.000 0.286 289 V C 0.219 176.337 176.094 0.040 0.000 1.034 289 V CA 0.082 62.409 62.300 0.044 0.000 1.045 289 V CB 1.365 33.220 31.823 0.053 0.000 0.974 289 V HN 0.430 nan 8.190 nan 0.000 0.480 290 D N 5.846 126.273 120.400 0.045 0.000 2.390 290 D HA 0.276 4.918 4.640 0.003 0.000 0.249 290 D C 0.850 177.173 176.300 0.039 0.000 1.144 290 D CA 0.472 54.496 54.000 0.040 0.000 0.880 290 D CB 1.935 42.762 40.800 0.045 0.000 1.182 290 D HN 0.685 nan 8.370 nan 0.000 0.451 291 A N 5.330 128.165 122.820 0.025 0.000 1.837 291 A HA -0.303 4.019 4.320 0.003 0.000 0.216 291 A C 1.985 179.580 177.584 0.018 0.000 1.210 291 A CA 1.732 53.778 52.037 0.015 0.000 0.632 291 A CB -1.067 17.934 19.000 0.001 0.000 0.843 291 A HN 0.885 nan 8.150 nan 0.000 0.448 292 N N 0.208 118.915 118.700 0.011 0.000 2.200 292 N HA -0.315 4.427 4.740 0.003 0.000 0.199 292 N C 1.791 177.336 175.510 0.058 0.000 0.987 292 N CA 2.098 55.159 53.050 0.018 0.000 0.908 292 N CB -0.281 38.218 38.487 0.019 0.000 1.035 292 N HN 0.503 nan 8.380 nan 0.000 0.481 293 A N 1.270 124.128 122.820 0.065 0.000 1.873 293 A HA -0.031 4.291 4.320 0.003 0.000 0.215 293 A C 2.383 180.010 177.584 0.071 0.000 1.186 293 A CA 0.738 52.825 52.037 0.083 0.000 0.616 293 A CB -0.747 18.314 19.000 0.101 0.000 0.823 293 A HN 0.341 nan 8.150 nan 0.000 0.442 294 L N -0.608 120.664 121.223 0.081 0.000 2.357 294 L HA -0.277 4.064 4.340 0.003 0.000 0.220 294 L C 2.420 179.326 176.870 0.060 0.000 1.123 294 L CA 1.414 56.307 54.840 0.089 0.000 0.782 294 L CB -0.866 41.230 42.059 0.063 0.000 0.910 294 L HN 0.660 nan 8.230 nan 0.000 0.442 295 H N 0.772 119.802 119.070 -0.067 0.000 2.254 295 H HA -0.190 4.367 4.556 0.003 0.000 0.294 295 H C 2.356 177.607 175.328 -0.129 0.000 1.071 295 H CA 1.656 57.652 56.048 -0.086 0.000 1.228 295 H CB 0.216 29.935 29.762 -0.072 0.000 1.358 295 H HN 0.210 nan 8.280 nan 0.000 0.495 296 R N -0.185 120.077 120.500 -0.396 0.000 2.133 296 R HA -0.159 4.183 4.340 0.003 0.000 0.245 296 R C -0.433 175.596 176.300 -0.452 0.000 1.137 296 R CA 1.915 57.590 56.100 -0.709 0.000 0.947 296 R CB -2.060 27.354 30.300 -1.477 0.000 0.865 296 R HN 0.510 nan 8.270 nan 0.000 0.437 297 P HA -0.110 nan 4.420 nan 0.000 0.215 297 P C 1.070 178.567 177.300 0.328 0.000 1.153 297 P CA 1.352 64.545 63.100 0.155 0.000 0.853 297 P CB -0.169 31.720 31.700 0.315 0.000 0.788 298 K N -0.543 119.963 120.400 0.177 0.000 2.097 298 K HA -0.103 4.219 4.320 0.003 0.000 0.206 298 K C 2.363 179.068 176.600 0.175 0.000 1.049 298 K CA 0.838 57.189 56.287 0.108 0.000 0.933 298 K CB -0.252 32.192 32.500 -0.094 0.000 0.717 298 K HN -0.006 nan 8.250 nan 0.000 0.442 299 R N 0.442 120.977 120.500 0.058 0.000 2.096 299 R HA -0.160 4.182 4.340 0.003 0.000 0.240 299 R C 2.156 178.557 176.300 0.169 0.000 1.139 299 R CA 1.448 57.571 56.100 0.038 0.000 0.952 299 R CB -0.690 29.535 30.300 -0.125 0.000 0.854 299 R HN 0.214 nan 8.270 nan 0.000 0.436 300 F N 0.241 120.250 119.950 0.099 0.000 2.011 300 F HA -0.284 4.245 4.527 0.003 0.000 0.296 300 F C 2.279 178.225 175.800 0.242 0.000 1.144 300 F CA 1.855 59.953 58.000 0.164 0.000 1.185 300 F CB -0.768 38.352 39.000 0.200 0.000 0.961 300 F HN -0.017 nan 8.300 nan 0.000 0.485 301 F N 0.602 120.869 119.950 0.529 0.000 2.192 301 F HA -0.205 4.324 4.527 0.003 0.000 0.301 301 F C 2.270 178.162 175.800 0.154 0.000 1.079 301 F CA 0.929 59.141 58.000 0.354 0.000 1.303 301 F CB -0.558 38.699 39.000 0.427 0.000 1.024 301 F HN 0.132 nan 8.300 nan 0.000 0.494 302 G N -1.111 107.829 108.800 0.233 0.000 2.650 302 G HA2 -0.050 3.912 3.960 0.003 0.000 0.214 302 G HA3 -0.050 3.912 3.960 0.003 0.000 0.214 302 G C 1.585 176.469 174.900 -0.025 0.000 1.136 302 G CA 0.533 45.670 45.100 0.061 0.000 0.789 302 G HN 0.472 nan 8.290 nan 0.000 0.536 303 A N 0.877 123.669 122.820 -0.046 0.000 1.930 303 A HA 0.580 4.902 4.320 0.003 0.000 0.215 303 A C 1.879 179.372 177.584 -0.151 0.000 1.176 303 A CA 0.954 52.910 52.037 -0.134 0.000 0.632 303 A CB -0.617 18.259 19.000 -0.207 0.000 0.819 303 A HN 0.909 nan 8.150 nan 0.000 0.445 304 A N 0.897 123.628 122.820 -0.149 0.000 2.591 304 A HA 0.376 4.698 4.320 0.003 0.000 0.244 304 A C 0.620 178.114 177.584 -0.149 0.000 1.031 304 A CA 0.895 52.835 52.037 -0.162 0.000 0.767 304 A CB -0.370 18.495 19.000 -0.225 0.000 0.942 304 A HN 0.877 nan 8.150 nan 0.000 0.514 305 R N 1.395 121.819 120.500 -0.127 0.000 2.739 305 R HA 0.336 4.678 4.340 0.003 0.000 0.266 305 R C -1.403 174.843 176.300 -0.091 0.000 1.044 305 R CA -0.897 55.139 56.100 -0.107 0.000 0.885 305 R CB 0.633 30.871 30.300 -0.102 0.000 1.260 305 R HN 0.526 nan 8.270 nan 0.000 0.477 306 N N 1.302 119.957 118.700 -0.075 0.000 2.422 306 N HA 0.210 4.952 4.740 0.003 0.000 0.264 306 N C -0.923 174.553 175.510 -0.056 0.000 1.063 306 N CA -0.364 52.649 53.050 -0.062 0.000 0.959 306 N CB 1.534 39.990 38.487 -0.052 0.000 1.087 306 N HN 0.473 nan 8.380 nan 0.000 0.483 307 V N 4.078 123.958 119.914 -0.055 0.000 2.461 307 V HA 0.080 4.202 4.120 0.003 0.000 0.275 307 V C 1.704 177.776 176.094 -0.037 0.000 1.047 307 V CA -0.400 61.870 62.300 -0.051 0.000 0.955 307 V CB 0.997 32.786 31.823 -0.056 0.000 0.988 307 V HN 0.815 nan 8.190 nan 0.000 0.471 308 E N 4.035 124.216 120.200 -0.032 0.000 2.085 308 E HA -0.211 4.141 4.350 0.003 0.000 0.194 308 E C 1.281 177.869 176.600 -0.021 0.000 0.994 308 E CA 1.551 57.937 56.400 -0.024 0.000 0.801 308 E CB 0.224 29.912 29.700 -0.019 0.000 0.743 308 E HN 0.838 nan 8.360 nan 0.000 0.453 309 E N 0.482 120.668 120.200 -0.022 0.000 2.296 309 E HA 0.187 4.539 4.350 0.003 0.000 0.196 309 E C 0.479 177.068 176.600 -0.018 0.000 1.143 309 E CA 0.506 56.895 56.400 -0.018 0.000 1.145 309 E CB -0.160 29.530 29.700 -0.017 0.000 1.215 309 E HN 0.336 nan 8.360 nan 0.000 0.447 310 G N -0.202 108.586 108.800 -0.020 0.000 2.721 310 G HA2 0.261 4.223 3.960 0.003 0.000 0.686 310 G HA3 0.261 4.223 3.960 0.003 0.000 0.686 310 G C 0.224 175.111 174.900 -0.022 0.000 1.236 310 G CA -0.161 44.929 45.100 -0.017 0.000 0.786 310 G HN 1.022 nan 8.290 nan 0.000 0.616 311 G N -1.033 107.754 108.800 -0.021 0.000 2.730 311 G HA2 0.505 4.467 3.960 0.003 0.000 0.686 311 G HA3 0.505 4.467 3.960 0.003 0.000 0.686 311 G C 0.146 175.022 174.900 -0.040 0.000 1.343 311 G CA 0.778 45.864 45.100 -0.025 0.000 0.826 311 G HN 3.066 nan 8.290 nan 0.000 0.582 312 S N -0.985 114.688 115.700 -0.046 0.000 2.542 312 S HA 0.683 5.155 4.470 0.003 0.000 0.276 312 S C -1.174 173.387 174.600 -0.065 0.000 1.148 312 S CA -0.159 58.005 58.200 -0.059 0.000 0.886 312 S CB 1.891 65.056 63.200 -0.058 0.000 1.109 312 S HN 2.279 nan 8.310 nan 0.000 0.458 313 L N 2.725 123.899 121.223 -0.081 0.000 2.305 313 L HA 0.857 5.199 4.340 0.003 0.000 0.284 313 L C -0.220 176.601 176.870 -0.082 0.000 1.013 313 L CA 0.286 55.074 54.840 -0.086 0.000 0.819 313 L CB 1.686 43.674 42.059 -0.118 0.000 1.227 313 L HN 1.048 nan 8.230 nan 0.000 0.417 314 T N 4.742 119.260 114.554 -0.061 0.000 2.841 314 T HA 0.718 5.070 4.350 0.003 0.000 0.283 314 T C -0.540 174.153 174.700 -0.012 0.000 1.000 314 T CA -0.500 61.569 62.100 -0.052 0.000 0.977 314 T CB 0.745 69.582 68.868 -0.052 0.000 0.979 314 T HN 0.536 nan 8.240 nan 0.000 0.446 315 I N 4.674 125.249 120.570 0.009 0.000 2.436 315 I HA 0.465 4.637 4.170 0.003 0.000 0.289 315 I C -0.682 175.538 176.117 0.172 0.000 1.010 315 I CA -1.198 60.178 61.300 0.125 0.000 1.098 315 I CB 1.877 40.008 38.000 0.217 0.000 1.266 315 I HN 0.514 nan 8.210 nan 0.000 0.434 316 I N 5.296 125.978 120.570 0.187 0.000 2.406 316 I HA 0.616 4.788 4.170 0.003 0.000 0.290 316 I C 0.012 176.247 176.117 0.198 0.000 0.999 316 I CA -0.446 60.965 61.300 0.185 0.000 1.124 316 I CB 1.635 39.697 38.000 0.102 0.000 1.289 316 I HN 0.598 nan 8.210 nan 0.000 0.441 317 A N 4.442 127.390 122.820 0.213 0.000 2.398 317 A HA 0.655 4.977 4.320 0.003 0.000 0.301 317 A C -0.223 177.336 177.584 -0.041 0.000 1.041 317 A CA -0.487 51.588 52.037 0.064 0.000 0.711 317 A CB 1.376 20.362 19.000 -0.023 0.000 1.240 317 A HN 0.589 nan 8.150 nan 0.000 0.420 318 T N 1.579 116.084 114.554 -0.082 0.000 2.907 318 T HA 0.545 4.897 4.350 0.003 0.000 0.298 318 T C 0.236 174.833 174.700 -0.171 0.000 1.017 318 T CA 0.701 62.740 62.100 -0.103 0.000 1.118 318 T CB 0.574 69.390 68.868 -0.087 0.000 0.948 318 T HN 1.308 nan 8.240 nan 0.000 0.531 319 A N 4.573 127.298 122.820 -0.158 0.000 2.335 319 A HA 0.679 5.001 4.320 0.003 0.000 0.304 319 A C -0.573 176.912 177.584 -0.165 0.000 1.118 319 A CA -0.698 51.237 52.037 -0.170 0.000 0.757 319 A CB 0.629 19.584 19.000 -0.075 0.000 1.188 319 A HN 0.818 nan 8.150 nan 0.000 0.460 320 L N 3.158 124.291 121.223 -0.150 0.000 2.305 320 L HA 0.539 4.881 4.340 0.003 0.000 0.281 320 L C -0.268 176.513 176.870 -0.147 0.000 1.085 320 L CA 0.011 54.768 54.840 -0.138 0.000 0.813 320 L CB 0.890 42.883 42.059 -0.111 0.000 1.157 320 L HN 0.615 nan 8.230 nan 0.000 0.436 321 I N 1.869 122.338 120.570 -0.169 0.000 2.934 321 I HA 0.265 4.437 4.170 0.003 0.000 0.306 321 I C -0.534 175.512 176.117 -0.118 0.000 1.110 321 I CA -0.466 60.717 61.300 -0.194 0.000 1.019 321 I CB 2.146 39.934 38.000 -0.354 0.000 1.227 321 I HN 0.600 nan 8.210 nan 0.000 0.434 322 D N 2.129 122.476 120.400 -0.087 0.000 2.751 322 D HA -0.171 4.471 4.640 0.003 0.000 0.233 322 D C 1.040 177.311 176.300 -0.049 0.000 1.149 322 D CA 1.456 55.423 54.000 -0.055 0.000 0.682 322 D CB -0.922 39.847 40.800 -0.053 0.000 1.068 322 D HN 0.781 nan 8.370 nan 0.000 0.429 323 T N -3.813 110.712 114.554 -0.049 0.000 3.107 323 T HA 0.362 4.714 4.350 0.003 0.000 0.249 323 T C 1.518 176.196 174.700 -0.036 0.000 1.096 323 T CA 0.470 62.542 62.100 -0.047 0.000 1.012 323 T CB 0.542 69.378 68.868 -0.053 0.000 0.977 323 T HN 0.786 nan 8.240 nan 0.000 0.527 324 G N 1.263 110.046 108.800 -0.028 0.000 2.323 324 G HA2 -0.203 3.759 3.960 0.003 0.000 0.292 324 G HA3 -0.203 3.759 3.960 0.003 0.000 0.292 324 G C -0.014 174.875 174.900 -0.017 0.000 1.040 324 G CA 0.367 45.455 45.100 -0.019 0.000 0.942 324 G HN 1.184 nan 8.290 nan 0.000 0.506 325 S N -1.121 114.570 115.700 -0.015 0.000 2.502 325 S HA 0.712 5.184 4.470 0.003 0.000 0.304 325 S C 0.429 175.031 174.600 0.003 0.000 1.097 325 S CA -0.488 57.706 58.200 -0.010 0.000 1.045 325 S CB 1.563 64.752 63.200 -0.018 0.000 1.019 325 S HN 0.511 nan 8.310 nan 0.000 0.481 329 E N 1.187 121.428 120.200 0.068 0.000 2.072 329 E HA -0.043 4.309 4.350 0.003 0.000 0.191 329 E C 2.214 178.900 176.600 0.144 0.000 0.985 329 E CA 0.745 57.216 56.400 0.119 0.000 0.801 329 E CB 0.053 29.806 29.700 0.089 0.000 0.750 329 E HN 0.153 nan 8.360 nan 0.000 0.452 330 V N 1.676 121.647 119.914 0.095 0.000 2.295 330 V HA -0.252 3.870 4.120 0.003 0.000 0.246 330 V C 2.480 178.638 176.094 0.106 0.000 1.049 330 V CA 1.474 63.823 62.300 0.082 0.000 1.024 330 V CB -0.476 31.385 31.823 0.063 0.000 0.648 330 V HN 0.175 nan 8.190 nan 0.000 0.447 331 I N -0.952 119.691 120.570 0.123 0.000 2.151 331 I HA -0.334 3.838 4.170 0.003 0.000 0.243 331 I C 2.438 178.686 176.117 0.218 0.000 1.080 331 I CA 2.311 63.714 61.300 0.171 0.000 1.339 331 I CB -0.433 37.621 38.000 0.090 0.000 1.039 331 I HN 0.434 nan 8.210 nan 0.000 0.409 332 Y N 1.735 122.075 120.300 0.066 0.000 2.181 332 Y HA -0.263 4.289 4.550 0.003 0.000 0.288 332 Y C 2.461 178.434 175.900 0.122 0.000 1.146 332 Y CA 1.618 59.757 58.100 0.064 0.000 1.164 332 Y CB -0.286 38.183 38.460 0.014 0.000 0.982 332 Y HN 0.155 nan 8.280 nan 0.000 0.515 333 E N 0.149 120.284 120.200 -0.107 0.000 2.110 333 E HA -0.194 4.158 4.350 0.003 0.000 0.193 333 E C 1.978 178.507 176.600 -0.119 0.000 0.988 333 E CA 1.352 57.650 56.400 -0.169 0.000 0.804 333 E CB -0.100 29.584 29.700 -0.027 0.000 0.745 333 E HN 0.605 nan 8.360 nan 0.000 0.458 334 E N -0.200 119.990 120.200 -0.018 0.000 2.204 334 E HA -0.099 4.253 4.350 0.003 0.000 0.194 334 E C 1.818 178.324 176.600 -0.158 0.000 0.989 334 E CA 0.491 56.855 56.400 -0.061 0.000 0.824 334 E CB -0.201 29.479 29.700 -0.033 0.000 0.756 334 E HN 0.258 nan 8.360 nan 0.000 0.477 335 F N 1.220 121.095 119.950 -0.127 0.000 2.367 335 F HA 0.036 4.565 4.527 0.003 0.000 0.298 335 F C 1.331 177.077 175.800 -0.089 0.000 1.094 335 F CA 0.393 58.338 58.000 -0.092 0.000 1.409 335 F CB 0.029 38.956 39.000 -0.122 0.000 1.064 335 F HN -0.273 nan 8.300 nan 0.000 0.528 336 K N 0.235 120.570 120.400 -0.108 0.000 2.569 336 K HA 0.088 4.410 4.320 0.003 0.000 0.280 336 K C 1.209 177.797 176.600 -0.020 0.000 0.984 336 K CA 1.160 57.379 56.287 -0.112 0.000 1.064 336 K CB -0.082 32.290 32.500 -0.212 0.000 0.866 336 K HN 0.443 nan 8.250 nan 0.000 0.492 337 G N 1.413 110.233 108.800 0.032 0.000 2.317 337 G HA2 -0.361 3.601 3.960 0.003 0.000 0.227 337 G HA3 -0.361 3.601 3.960 0.003 0.000 0.227 337 G C 0.971 175.901 174.900 0.050 0.000 1.042 337 G CA 0.617 45.734 45.100 0.028 0.000 0.623 337 G HN 0.690 nan 8.290 nan 0.000 0.509 338 T N -0.202 114.408 114.554 0.094 0.000 2.896 338 T HA 0.419 4.770 4.350 0.003 0.000 0.263 338 T C 1.811 176.571 174.700 0.101 0.000 1.050 338 T CA 1.665 63.831 62.100 0.110 0.000 1.140 338 T CB -0.309 68.671 68.868 0.188 0.000 0.877 338 T HN 1.492 nan 8.240 nan 0.000 0.457 339 G N 2.504 111.424 108.800 0.200 0.000 2.621 339 G HA2 0.489 4.450 3.960 0.003 0.000 0.271 339 G HA3 0.489 4.450 3.960 0.003 0.000 0.271 339 G C -0.321 174.591 174.900 0.020 0.000 1.236 339 G CA -0.619 44.529 45.100 0.081 0.000 0.958 339 G HN 0.699 nan 8.290 nan 0.000 0.512 343 L N 2.845 124.079 121.223 0.019 0.000 2.356 343 L HA 0.530 4.872 4.340 0.003 0.000 0.277 343 L C -1.585 175.274 176.870 -0.018 0.000 0.996 343 L CA -0.343 54.525 54.840 0.046 0.000 0.822 343 L CB 1.407 43.482 42.059 0.027 0.000 1.256 343 L HN 0.675 nan 8.230 nan 0.000 0.413 344 H N 4.547 123.625 119.070 0.014 0.000 2.467 344 H HA 0.568 5.126 4.556 0.003 0.000 0.326 344 H C -0.443 174.888 175.328 0.004 0.000 1.094 344 H CA -0.247 55.805 56.048 0.005 0.000 1.253 344 H CB 1.167 30.934 29.762 0.008 0.000 1.439 344 H HN 0.529 nan 8.280 nan 0.000 0.479 345 L N 1.037 122.300 121.223 0.067 0.000 2.469 345 L HA 0.466 4.808 4.340 0.003 0.000 0.253 345 L C 0.418 177.320 176.870 0.053 0.000 1.143 345 L CA -0.562 54.308 54.840 0.051 0.000 0.804 345 L CB 1.060 43.127 42.059 0.013 0.000 1.214 345 L HN 0.464 nan 8.230 nan 0.000 0.476 346 S N -1.037 114.685 115.700 0.035 0.000 2.614 346 S HA 0.368 4.840 4.470 0.003 0.000 0.288 346 S C 0.414 175.016 174.600 0.004 0.000 1.137 346 S CA -0.690 57.524 58.200 0.022 0.000 0.992 346 S CB 1.679 64.897 63.200 0.029 0.000 1.026 346 S HN 0.602 nan 8.310 nan 0.000 0.486 347 R N 3.207 123.702 120.500 -0.007 0.000 2.080 347 R HA -0.082 4.260 4.340 0.003 0.000 0.236 347 R C 1.904 178.194 176.300 -0.016 0.000 1.137 347 R CA 2.197 58.288 56.100 -0.015 0.000 0.943 347 R CB -0.212 30.076 30.300 -0.019 0.000 0.846 347 R HN 0.667 nan 8.270 nan 0.000 0.431 348 K N 0.132 120.525 120.400 -0.012 0.000 1.998 348 K HA -0.242 4.079 4.320 0.003 0.000 0.228 348 K C 1.969 178.559 176.600 -0.017 0.000 1.053 348 K CA 2.444 58.723 56.287 -0.013 0.000 0.988 348 K CB -0.529 31.967 32.500 -0.007 0.000 0.735 348 K HN 0.198 nan 8.250 nan 0.000 0.448 349 I N 0.595 121.160 120.570 -0.008 0.000 2.300 349 I HA -0.322 3.850 4.170 0.003 0.000 0.252 349 I C 2.431 178.526 176.117 -0.037 0.000 1.119 349 I CA 1.345 62.637 61.300 -0.013 0.000 1.384 349 I CB -0.573 37.432 38.000 0.009 0.000 1.062 349 I HN 0.288 nan 8.210 nan 0.000 0.426 350 A N 0.330 123.130 122.820 -0.032 0.000 1.930 350 A HA -0.095 4.226 4.320 0.003 0.000 0.215 350 A C 2.242 179.791 177.584 -0.058 0.000 1.176 350 A CA 0.787 52.795 52.037 -0.048 0.000 0.632 350 A CB -0.238 18.743 19.000 -0.032 0.000 0.819 350 A HN 0.289 nan 8.150 nan 0.000 0.445 351 E N 0.561 120.735 120.200 -0.044 0.000 2.049 351 E HA -0.229 4.123 4.350 0.003 0.000 0.198 351 E C 1.723 178.290 176.600 -0.055 0.000 1.007 351 E CA 1.554 57.928 56.400 -0.043 0.000 0.809 351 E CB -0.394 29.286 29.700 -0.032 0.000 0.749 351 E HN 0.593 nan 8.360 nan 0.000 0.450 352 K N 0.015 120.380 120.400 -0.057 0.000 2.442 352 K HA -0.002 4.320 4.320 0.003 0.000 0.198 352 K C 0.229 176.765 176.600 -0.107 0.000 1.042 352 K CA 0.188 56.435 56.287 -0.066 0.000 0.958 352 K CB 0.122 32.591 32.500 -0.051 0.000 0.766 352 K HN 0.053 nan 8.250 nan 0.000 0.474 353 R N -0.548 119.871 120.500 -0.135 0.000 3.654 353 R HA -0.132 4.210 4.340 0.003 0.000 0.302 353 R C -0.914 175.157 176.300 -0.382 0.000 1.166 353 R CA 0.245 56.210 56.100 -0.225 0.000 0.810 353 R CB -2.447 27.729 30.300 -0.206 0.000 1.323 353 R HN -0.027 nan 8.270 nan 0.000 0.478 354 V N 1.068 120.820 119.914 -0.270 0.000 2.775 354 V HA 0.126 4.248 4.120 0.003 0.000 0.299 354 V C 1.675 177.619 176.094 -0.250 0.000 1.062 354 V CA 0.162 62.297 62.300 -0.275 0.000 1.063 354 V CB 0.619 32.392 31.823 -0.084 0.000 0.994 354 V HN 0.063 nan 8.190 nan 0.000 0.483 355 F N 2.943 122.898 119.950 0.007 0.000 2.012 355 F HA 0.078 4.606 4.527 0.003 0.000 0.289 355 F C -0.113 175.694 175.800 0.012 0.000 1.207 355 F CA 1.063 59.067 58.000 0.006 0.000 1.144 355 F CB -1.833 37.168 39.000 0.001 0.000 0.992 355 F HN 0.417 nan 8.300 nan 0.000 0.485 356 P HA -0.123 nan 4.420 nan 0.000 0.227 356 P C 0.573 177.933 177.300 0.099 0.000 1.145 356 P CA 1.598 64.778 63.100 0.134 0.000 0.769 356 P CB -0.465 31.306 31.700 0.119 0.000 0.769 357 A N -1.596 121.272 122.820 0.080 0.000 2.723 357 A HA -0.237 4.085 4.320 0.003 0.000 0.305 357 A C 0.525 178.149 177.584 0.067 0.000 1.513 357 A CA 0.798 52.866 52.037 0.052 0.000 0.925 357 A CB -2.418 16.601 19.000 0.031 0.000 0.956 357 A HN 0.312 nan 8.150 nan 0.000 0.508 358 I N 0.287 120.912 120.570 0.092 0.000 2.325 358 I HA 0.141 4.313 4.170 0.003 0.000 0.291 358 I C 0.454 176.648 176.117 0.129 0.000 1.019 358 I CA -0.448 60.918 61.300 0.111 0.000 1.302 358 I CB 1.157 39.235 38.000 0.129 0.000 1.401 358 I HN 0.274 nan 8.210 nan 0.000 0.485 359 D N 5.881 126.353 120.400 0.119 0.000 2.489 359 D HA -0.104 4.538 4.640 0.003 0.000 0.237 359 D C 0.993 177.370 176.300 0.128 0.000 1.212 359 D CA 0.185 54.250 54.000 0.109 0.000 1.058 359 D CB 0.042 40.883 40.800 0.068 0.000 1.098 359 D HN 0.406 nan 8.370 nan 0.000 0.509 360 Y N 3.471 123.799 120.300 0.047 0.000 2.228 360 Y HA -0.315 4.237 4.550 0.003 0.000 0.285 360 Y C 1.527 177.450 175.900 0.038 0.000 1.178 360 Y CA 1.757 59.883 58.100 0.043 0.000 1.202 360 Y CB -0.029 38.462 38.460 0.051 0.000 0.974 360 Y HN 0.387 nan 8.280 nan 0.000 0.527 361 N N -0.128 118.657 118.700 0.141 0.000 2.396 361 N HA -0.073 4.668 4.740 0.003 0.000 0.180 361 N C 1.439 176.945 175.510 -0.007 0.000 1.028 361 N CA 1.091 54.196 53.050 0.091 0.000 0.893 361 N CB -0.229 38.333 38.487 0.124 0.000 0.967 361 N HN 0.407 nan 8.380 nan 0.000 0.440 362 R N -0.157 120.304 120.500 -0.067 0.000 2.334 362 R HA 0.265 4.607 4.340 0.003 0.000 0.216 362 R C 0.080 176.346 176.300 -0.058 0.000 0.905 362 R CA -0.067 55.934 56.100 -0.165 0.000 1.064 362 R CB 0.490 30.496 30.300 -0.489 0.000 1.046 362 R HN -0.012 nan 8.270 nan 0.000 0.508 363 S N -0.768 114.904 115.700 -0.046 0.000 2.730 363 S HA 0.811 5.283 4.470 0.003 0.000 0.284 363 S C 0.124 174.652 174.600 -0.120 0.000 1.153 363 S CA -0.302 57.890 58.200 -0.014 0.000 0.995 363 S CB 1.924 65.098 63.200 -0.043 0.000 1.058 363 S HN 0.404 nan 8.310 nan 0.000 0.552 364 G N -0.036 108.709 108.800 -0.091 0.000 2.350 364 G HA2 0.400 4.362 3.960 0.003 0.000 0.305 364 G HA3 0.400 4.362 3.960 0.003 0.000 0.305 364 G C -0.943 173.924 174.900 -0.056 0.000 1.479 364 G CA -0.185 44.840 45.100 -0.124 0.000 0.949 364 G HN 0.906 nan 8.290 nan 0.000 0.651 365 T N -1.091 113.424 114.554 -0.065 0.000 2.906 365 T HA 0.748 5.100 4.350 0.003 0.000 0.295 365 T C -0.047 174.640 174.700 -0.020 0.000 1.061 365 T CA -0.686 61.396 62.100 -0.030 0.000 1.000 365 T CB 1.730 70.578 68.868 -0.034 0.000 1.103 365 T HN 0.705 nan 8.240 nan 0.000 0.486 366 R N 2.167 122.664 120.500 -0.004 0.000 2.539 366 R HA 0.294 4.635 4.340 0.003 0.000 0.275 366 R C 0.295 176.598 176.300 0.004 0.000 1.077 366 R CA -0.562 55.543 56.100 0.007 0.000 1.097 366 R CB 0.341 30.646 30.300 0.008 0.000 1.018 366 R HN 0.791 nan 8.270 nan 0.000 0.483 367 K N 1.283 121.696 120.400 0.021 0.000 3.071 367 K HA -0.249 4.073 4.320 0.003 0.000 0.265 367 K C 0.517 177.126 176.600 0.016 0.000 1.060 367 K CA 0.915 57.216 56.287 0.023 0.000 0.767 367 K CB -0.964 31.542 32.500 0.011 0.000 1.241 367 K HN 0.728 nan 8.250 nan 0.000 0.486 368 E N 1.251 121.457 120.200 0.011 0.000 2.147 368 E HA -0.246 4.106 4.350 0.003 0.000 0.199 368 E C 1.810 178.418 176.600 0.013 0.000 1.005 368 E CA 1.864 58.258 56.400 -0.011 0.000 0.810 368 E CB -0.002 29.668 29.700 -0.050 0.000 0.736 368 E HN 0.537 nan 8.360 nan 0.000 0.460 369 E N 0.859 121.088 120.200 0.048 0.000 2.455 369 E HA -0.209 4.143 4.350 0.003 0.000 0.202 369 E C 1.553 178.175 176.600 0.036 0.000 1.045 369 E CA 0.892 57.328 56.400 0.059 0.000 0.872 369 E CB -0.095 29.654 29.700 0.082 0.000 0.792 369 E HN 0.399 nan 8.360 nan 0.000 0.542 370 L N 0.120 121.355 121.223 0.021 0.000 2.590 370 L HA 0.184 4.526 4.340 0.003 0.000 0.227 370 L C 1.548 178.421 176.870 0.005 0.000 1.099 370 L CA 0.095 54.942 54.840 0.012 0.000 0.872 370 L CB 0.152 42.215 42.059 0.006 0.000 1.088 370 L HN 0.074 nan 8.230 nan 0.000 0.479 371 L N 0.101 121.325 121.223 0.002 0.000 2.928 371 L HA 0.246 4.588 4.340 0.003 0.000 0.246 371 L C -0.038 176.833 176.870 0.003 0.000 1.239 371 L CA -0.068 54.770 54.840 -0.003 0.000 1.035 371 L CB -0.137 41.915 42.059 -0.013 0.000 1.360 371 L HN 0.162 nan 8.230 nan 0.000 0.529 372 T N -4.557 110.004 114.554 0.011 0.000 2.802 372 T HA 0.395 4.747 4.350 0.003 0.000 0.311 372 T C -0.063 174.653 174.700 0.027 0.000 1.405 372 T CA -0.665 61.444 62.100 0.016 0.000 1.016 372 T CB 1.759 70.632 68.868 0.009 0.000 1.352 372 T HN 0.040 nan 8.240 nan 0.000 0.498 373 T N -0.705 113.869 114.554 0.033 0.000 2.788 373 T HA 0.326 4.678 4.350 0.003 0.000 0.280 373 T C 1.186 175.919 174.700 0.055 0.000 0.984 373 T CA -0.499 61.626 62.100 0.041 0.000 0.972 373 T CB 0.681 69.575 68.868 0.043 0.000 1.039 373 T HN 0.693 nan 8.240 nan 0.000 0.530 374 Q N 0.045 119.882 119.800 0.061 0.000 2.119 374 Q HA -0.105 4.237 4.340 0.003 0.000 0.201 374 Q C 2.162 178.218 176.000 0.094 0.000 0.972 374 Q CA 1.471 57.319 55.803 0.076 0.000 0.847 374 Q CB -0.218 28.560 28.738 0.067 0.000 0.903 374 Q HN 0.736 nan 8.270 nan 0.000 0.433 375 E N 1.347 121.606 120.200 0.097 0.000 2.058 375 E HA -0.231 4.121 4.350 0.003 0.000 0.194 375 E C 1.698 178.364 176.600 0.110 0.000 0.997 375 E CA 1.322 57.800 56.400 0.130 0.000 0.801 375 E CB -0.219 29.570 29.700 0.147 0.000 0.746 375 E HN 0.376 nan 8.360 nan 0.000 0.450 376 E N -0.012 120.231 120.200 0.073 0.000 2.051 376 E HA -0.202 4.150 4.350 0.003 0.000 0.192 376 E C 1.952 178.546 176.600 -0.010 0.000 0.991 376 E CA 0.697 57.110 56.400 0.022 0.000 0.799 376 E CB -0.072 29.639 29.700 0.017 0.000 0.748 376 E HN 0.110 nan 8.360 nan 0.000 0.449 377 L N 1.452 122.699 121.223 0.041 0.000 1.956 377 L HA -0.289 4.053 4.340 0.003 0.000 0.216 377 L C 2.421 179.387 176.870 0.160 0.000 1.073 377 L CA 2.007 56.895 54.840 0.081 0.000 0.762 377 L CB -0.709 41.460 42.059 0.183 0.000 0.889 377 L HN 0.196 nan 8.230 nan 0.000 0.433 378 Q N -0.586 119.331 119.800 0.195 0.000 2.082 378 Q HA -0.246 4.096 4.340 0.003 0.000 0.211 378 Q C 1.146 177.195 176.000 0.081 0.000 1.002 378 Q CA 1.417 57.337 55.803 0.195 0.000 0.868 378 Q CB -0.428 28.409 28.738 0.164 0.000 0.931 378 Q HN 0.241 nan 8.270 nan 0.000 0.414 382 I N 1.019 121.739 120.570 0.249 0.000 2.133 382 I HA -0.306 3.866 4.170 0.003 0.000 0.238 382 I C 2.360 178.576 176.117 0.164 0.000 1.074 382 I CA 1.373 62.791 61.300 0.195 0.000 1.342 382 I CB -0.807 37.303 38.000 0.183 0.000 1.053 382 I HN -0.041 nan 8.210 nan 0.000 0.404 383 L N 0.616 121.887 121.223 0.079 0.000 2.064 383 L HA -0.341 4.001 4.340 0.003 0.000 0.216 383 L C 2.746 179.699 176.870 0.138 0.000 1.077 383 L CA 1.865 56.752 54.840 0.078 0.000 0.766 383 L CB -0.371 41.673 42.059 -0.025 0.000 0.890 383 L HN 0.278 nan 8.230 nan 0.000 0.435 384 R N 0.014 120.631 120.500 0.194 0.000 2.061 384 R HA -0.198 4.144 4.340 0.003 0.000 0.230 384 R C 2.379 178.842 176.300 0.271 0.000 1.140 384 R CA 1.855 58.133 56.100 0.297 0.000 0.940 384 R CB -0.129 30.266 30.300 0.159 0.000 0.839 384 R HN 0.223 nan 8.270 nan 0.000 0.429 385 K N 0.569 121.126 120.400 0.262 0.000 2.152 385 K HA -0.134 4.187 4.320 0.003 0.000 0.206 385 K C 1.985 178.686 176.600 0.169 0.000 1.048 385 K CA 1.630 58.041 56.287 0.206 0.000 0.933 385 K CB -0.331 32.274 32.500 0.176 0.000 0.721 385 K HN 0.433 nan 8.250 nan 0.000 0.447 386 I N -0.747 119.910 120.570 0.145 0.000 3.001 386 I HA -0.124 4.048 4.170 0.003 0.000 0.268 386 I C 1.230 177.358 176.117 0.018 0.000 1.267 386 I CA 1.396 62.741 61.300 0.076 0.000 1.472 386 I CB -0.014 38.040 38.000 0.090 0.000 1.089 386 I HN 0.104 nan 8.210 nan 0.000 0.468 387 I N -0.030 120.603 120.570 0.105 0.000 4.035 387 I HA -0.062 4.110 4.170 0.003 0.000 0.321 387 I C 2.336 178.541 176.117 0.147 0.000 1.289 387 I CA 0.039 61.388 61.300 0.083 0.000 1.236 387 I CB -0.676 37.379 38.000 0.092 0.000 1.076 387 I HN 0.289 nan 8.210 nan 0.000 0.418 388 H N 2.649 121.775 119.070 0.093 0.000 2.265 388 H HA -0.115 4.443 4.556 0.003 0.000 0.293 388 H C -0.956 174.398 175.328 0.043 0.000 1.089 388 H CA 1.622 57.722 56.048 0.086 0.000 1.244 388 H CB -0.943 28.876 29.762 0.094 0.000 1.355 388 H HN 0.177 nan 8.280 nan 0.000 0.485 392 E N -0.504 119.704 120.200 0.013 0.000 2.026 392 E HA -0.219 4.133 4.350 0.003 0.000 0.206 392 E C 2.444 179.067 176.600 0.038 0.000 1.028 392 E CA 1.935 58.354 56.400 0.032 0.000 0.845 392 E CB -0.145 29.569 29.700 0.023 0.000 0.772 392 E HN 0.497 nan 8.360 nan 0.000 0.462 393 I N 1.500 122.083 120.570 0.022 0.000 2.194 393 I HA -0.273 3.899 4.170 0.003 0.000 0.246 393 I C 1.965 178.103 176.117 0.035 0.000 1.093 393 I CA 1.418 62.731 61.300 0.021 0.000 1.355 393 I CB -1.105 36.898 38.000 0.006 0.000 1.046 393 I HN 0.092 nan 8.210 nan 0.000 0.413 394 D N 1.195 121.612 120.400 0.029 0.000 2.104 394 D HA -0.036 4.606 4.640 0.003 0.000 0.194 394 D C 1.352 177.698 176.300 0.076 0.000 0.994 394 D CA 1.282 55.303 54.000 0.036 0.000 0.830 394 D CB -0.098 40.702 40.800 0.000 0.000 0.959 394 D HN 0.376 nan 8.370 nan 0.000 0.452 398 F N 2.635 122.576 119.950 -0.016 0.000 2.095 398 F HA -0.113 4.416 4.527 0.003 0.000 0.298 398 F C 1.925 177.703 175.800 -0.038 0.000 1.104 398 F CA 1.519 59.504 58.000 -0.025 0.000 1.232 398 F CB -0.037 38.942 39.000 -0.036 0.000 0.987 398 F HN 0.019 nan 8.300 nan 0.000 0.475 399 L N -0.342 120.803 121.223 -0.130 0.000 2.072 399 L HA -0.163 4.179 4.340 0.003 0.000 0.205 399 L C 2.396 179.159 176.870 -0.178 0.000 1.079 399 L CA 1.271 55.962 54.840 -0.248 0.000 0.752 399 L CB -0.509 41.437 42.059 -0.189 0.000 0.906 399 L HN 0.182 nan 8.230 nan 0.000 0.436 400 I N 0.078 120.603 120.570 -0.075 0.000 2.099 400 I HA -0.355 3.817 4.170 0.003 0.000 0.239 400 I C 2.208 178.286 176.117 -0.066 0.000 1.066 400 I CA 1.281 62.561 61.300 -0.033 0.000 1.324 400 I CB -0.708 37.320 38.000 0.047 0.000 1.037 400 I HN 0.364 nan 8.210 nan 0.000 0.401 401 N N 1.536 120.192 118.700 -0.073 0.000 2.037 401 N HA -0.204 4.538 4.740 0.003 0.000 0.196 401 N C 1.693 177.130 175.510 -0.122 0.000 1.034 401 N CA 1.392 54.397 53.050 -0.075 0.000 0.861 401 N CB -0.463 37.990 38.487 -0.057 0.000 1.039 401 N HN 0.328 nan 8.380 nan 0.000 0.427 402 K N 0.675 120.936 120.400 -0.232 0.000 2.160 402 K HA -0.084 4.238 4.320 0.003 0.000 0.206 402 K C 1.948 178.470 176.600 -0.130 0.000 1.047 402 K CA 0.804 56.952 56.287 -0.232 0.000 0.930 402 K CB -0.318 31.946 32.500 -0.394 0.000 0.720 402 K HN 0.323 nan 8.250 nan 0.000 0.450 403 L N 0.278 121.432 121.223 -0.114 0.000 2.529 403 L HA 0.099 4.441 4.340 0.003 0.000 0.223 403 L C 1.357 178.199 176.870 -0.047 0.000 1.113 403 L CA -0.314 54.486 54.840 -0.066 0.000 0.861 403 L CB -0.216 41.807 42.059 -0.060 0.000 1.012 403 L HN -0.001 nan 8.230 nan 0.000 0.461 407 K N 2.140 122.549 120.400 0.015 0.000 2.621 407 K HA 0.536 4.858 4.320 0.003 0.000 0.233 407 K C 1.066 177.685 176.600 0.032 0.000 0.972 407 K CA 0.365 56.661 56.287 0.014 0.000 0.988 407 K CB 0.869 33.375 32.500 0.009 0.000 1.187 407 K HN 1.005 nan 8.250 nan 0.000 0.471 408 T N 0.201 114.774 114.554 0.031 0.000 11.097 408 T HA -0.459 3.893 4.350 0.003 0.000 0.403 408 T C 1.573 176.327 174.700 0.091 0.000 1.451 408 T CA 2.261 64.390 62.100 0.048 0.000 2.349 408 T CB -1.049 67.841 68.868 0.037 0.000 2.818 408 T HN 0.609 nan 8.240 nan 0.000 0.965 409 N N 2.130 120.883 118.700 0.089 0.000 2.270 409 N HA -0.122 4.620 4.740 0.003 0.000 0.181 409 N C 1.234 176.840 175.510 0.159 0.000 1.016 409 N CA 1.813 54.942 53.050 0.131 0.000 0.870 409 N CB -0.494 38.042 38.487 0.083 0.000 0.979 409 N HN 0.612 nan 8.380 nan 0.000 0.431 410 D N 0.360 120.825 120.400 0.108 0.000 2.269 410 D HA -0.118 4.524 4.640 0.003 0.000 0.208 410 D C 1.314 177.682 176.300 0.113 0.000 0.963 410 D CA 0.633 54.698 54.000 0.108 0.000 0.864 410 D CB -0.241 40.596 40.800 0.063 0.000 0.936 410 D HN 0.520 nan 8.370 nan 0.000 0.505 411 D N -0.548 119.920 120.400 0.114 0.000 2.103 411 D HA -0.177 4.465 4.640 0.003 0.000 0.199 411 D C 1.760 178.163 176.300 0.170 0.000 0.978 411 D CA 0.687 54.749 54.000 0.104 0.000 0.829 411 D CB -0.146 40.701 40.800 0.078 0.000 0.981 411 D HN 0.048 nan 8.370 nan 0.000 0.464 412 F N -0.387 119.600 119.950 0.062 0.000 2.149 412 F HA 0.052 4.581 4.527 0.003 0.000 0.294 412 F C 1.858 177.714 175.800 0.094 0.000 1.095 412 F CA 0.665 58.708 58.000 0.072 0.000 1.276 412 F CB -0.826 38.228 39.000 0.089 0.000 1.023 412 F HN 0.003 nan 8.300 nan 0.000 0.480 413 F N 1.439 121.362 119.950 -0.046 0.000 2.010 413 F HA -0.111 4.418 4.527 0.003 0.000 0.296 413 F C 1.622 177.308 175.800 -0.191 0.000 1.146 413 F CA 1.609 59.517 58.000 -0.153 0.000 1.181 413 F CB -0.984 38.001 39.000 -0.025 0.000 0.965 413 F HN -0.059 nan 8.300 nan 0.000 0.480 417 K N 0.000 120.086 120.400 -0.523 0.000 2.780 417 K HA 0.000 4.322 4.320 0.003 0.000 0.191 417 K CA 0.000 56.056 56.287 -0.386 0.000 0.838 417 K CB 0.000 32.363 32.500 -0.228 0.000 1.064 417 K HN 0.000 nan 8.250 nan 0.000 0.543