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 1bzw_1_C DATA FIRST_RESID 1 DATA SEQUENCE AETVSFNFNS FSEGNPAINF QGDVTVLSNG NIQLTNLNKV NSVGRVLYAM DATA SEQUENCE PVRIWSSATG NVASFLTSFS FEMKDIKDYD PADGIIFFIA PEDTQIPAGS DATA SEQUENCE IGGGTLGVSD TKGAGHFVGV EFDTYSNSEY NDPPTDHVGI DVNSVDSVKT DATA SEQUENCE VPWNSVSGAV VKVTVIYDSS TKTLSVAVTN DNGDITTIAQ VVDLKAKLPE DATA SEQUENCE RVKFGFSASG SLGGRQIHLI RSWSFTSTLI TT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.604 177.584 0.033 0.000 1.274 1 A CA 0.000 52.055 52.037 0.029 0.000 0.836 1 A CB 0.000 19.014 19.000 0.023 0.000 0.831 2 E N 1.154 121.381 120.200 0.044 0.000 2.092 2 E HA 0.587 4.940 4.350 0.004 0.000 0.271 2 E C -0.901 175.733 176.600 0.056 0.000 0.919 2 E CA -0.135 56.295 56.400 0.050 0.000 0.760 2 E CB 1.070 30.806 29.700 0.059 0.000 1.106 2 E HN 0.571 nan 8.360 nan 0.000 0.408 3 T N 2.861 117.442 114.554 0.045 0.000 2.841 3 T HA 0.420 4.773 4.350 0.004 0.000 0.283 3 T C -0.905 173.827 174.700 0.055 0.000 1.000 3 T CA -0.524 61.599 62.100 0.039 0.000 0.977 3 T CB 1.495 70.367 68.868 0.007 0.000 0.979 3 T HN 0.182 nan 8.240 nan 0.000 0.446 4 V N 3.452 123.411 119.914 0.074 0.000 2.444 4 V HA 0.781 4.904 4.120 0.004 0.000 0.294 4 V C -0.350 175.782 176.094 0.063 0.000 1.022 4 V CA -0.762 61.611 62.300 0.122 0.000 0.850 4 V CB 1.621 33.580 31.823 0.226 0.000 0.992 4 V HN 1.055 nan 8.190 nan 0.000 0.426 5 S N 4.799 120.512 115.700 0.021 0.000 2.546 5 S HA 0.930 5.402 4.470 0.004 0.000 0.272 5 S C -1.083 173.453 174.600 -0.106 0.000 1.140 5 S CA -0.705 57.414 58.200 -0.134 0.000 0.920 5 S CB 2.107 65.212 63.200 -0.159 0.000 1.083 5 S HN 0.988 nan 8.310 nan 0.000 0.476 6 F N -0.377 119.387 119.950 -0.310 0.000 2.645 6 F HA 0.875 5.404 4.527 0.003 0.000 0.310 6 F C -1.178 174.312 175.800 -0.516 0.000 1.102 6 F CA -0.991 56.720 58.000 -0.483 0.000 0.952 6 F CB 1.372 39.940 39.000 -0.720 0.000 1.326 6 F HN 0.664 nan 8.300 nan 0.000 0.456 7 N N 0.975 119.467 118.700 -0.348 0.000 2.454 7 N HA 0.526 5.269 4.740 0.004 0.000 0.291 7 N C -2.365 172.916 175.510 -0.382 0.000 1.079 7 N CA -0.528 52.352 53.050 -0.283 0.000 0.893 7 N CB 1.271 39.652 38.487 -0.177 0.000 1.512 7 N HN 0.588 nan 8.380 nan 0.000 0.497 8 F N 2.305 122.277 119.950 0.038 0.000 2.427 8 F HA 0.476 5.007 4.527 0.006 0.000 0.348 8 F C 1.307 176.989 175.800 -0.197 0.000 1.125 8 F CA -0.822 57.084 58.000 -0.157 0.000 0.989 8 F CB 1.602 40.391 39.000 -0.353 0.000 1.165 8 F HN 0.451 nan 8.300 nan 0.000 0.442 9 N N 0.855 119.546 118.700 -0.014 0.000 2.356 9 N HA 0.026 4.768 4.740 0.004 0.000 0.178 9 N C -0.259 175.215 175.510 -0.060 0.000 1.075 9 N CA 0.389 53.433 53.050 -0.010 0.000 0.889 9 N CB 0.562 39.052 38.487 0.006 0.000 0.999 9 N HN 0.552 nan 8.380 nan 0.000 0.464 10 S N -0.641 114.955 115.700 -0.173 0.000 2.543 10 S HA 0.587 5.060 4.470 0.004 0.000 0.274 10 S C -1.176 173.259 174.600 -0.275 0.000 1.149 10 S CA -0.914 57.204 58.200 -0.136 0.000 0.866 10 S CB 0.890 64.100 63.200 0.018 0.000 1.111 10 S HN -0.048 nan 8.310 nan 0.000 0.457 11 F N 1.514 121.543 119.950 0.132 0.000 2.497 11 F HA 0.844 5.373 4.527 0.004 0.000 0.331 11 F C 0.843 176.709 175.800 0.110 0.000 1.060 11 F CA -0.334 57.723 58.000 0.095 0.000 0.989 11 F CB 2.211 41.247 39.000 0.060 0.000 1.245 11 F HN 0.894 nan 8.300 nan 0.000 0.486 12 S N -0.716 115.173 115.700 0.315 0.000 2.536 12 S HA 0.460 4.933 4.470 0.004 0.000 0.271 12 S C -1.379 173.354 174.600 0.221 0.000 1.134 12 S CA -1.219 57.105 58.200 0.207 0.000 0.897 12 S CB 1.429 64.717 63.200 0.147 0.000 1.094 12 S HN 0.637 nan 8.310 nan 0.000 0.473 13 E N 0.857 121.119 120.200 0.104 0.000 2.360 13 E HA 0.510 4.863 4.350 0.004 0.000 0.269 13 E C 0.985 177.639 176.600 0.090 0.000 1.022 13 E CA -0.478 55.944 56.400 0.037 0.000 0.887 13 E CB 0.265 29.877 29.700 -0.147 0.000 0.990 13 E HN 1.511 nan 8.360 nan 0.000 0.426 14 G N 3.073 111.956 108.800 0.139 0.000 2.179 14 G HA2 -0.302 3.661 3.960 0.004 0.000 0.220 14 G HA3 -0.302 3.661 3.960 0.004 0.000 0.220 14 G C -0.009 174.961 174.900 0.115 0.000 0.990 14 G CA 0.026 45.188 45.100 0.102 0.000 0.646 14 G HN 0.716 nan 8.290 nan 0.000 0.517 15 N N 1.690 120.486 118.700 0.160 0.000 2.401 15 N HA 0.338 5.081 4.740 0.004 0.000 0.255 15 N C -0.409 175.153 175.510 0.088 0.000 1.110 15 N CA -1.166 51.963 53.050 0.132 0.000 0.949 15 N CB 1.277 39.867 38.487 0.173 0.000 1.110 15 N HN 0.073 nan 8.380 nan 0.000 0.490 16 P HA -0.131 nan 4.420 nan 0.000 0.226 16 P C 0.668 177.929 177.300 -0.065 0.000 1.146 16 P CA 0.722 63.820 63.100 -0.004 0.000 0.773 16 P CB 0.186 31.883 31.700 -0.005 0.000 0.772 17 A N -0.738 122.062 122.820 -0.034 0.000 2.167 17 A HA 0.112 4.434 4.320 0.004 0.000 0.214 17 A C 1.306 178.769 177.584 -0.202 0.000 1.151 17 A CA 0.404 52.377 52.037 -0.107 0.000 0.735 17 A CB -0.523 18.561 19.000 0.140 0.000 0.802 17 A HN 0.194 nan 8.150 nan 0.000 0.467 18 I N 0.027 120.489 120.570 -0.180 0.000 2.569 18 I HA 0.223 4.395 4.170 0.004 0.000 0.296 18 I C -0.764 175.091 176.117 -0.437 0.000 1.028 18 I CA -0.545 60.548 61.300 -0.345 0.000 1.082 18 I CB 2.054 39.774 38.000 -0.466 0.000 1.264 18 I HN 0.150 nan 8.210 nan 0.000 0.429 19 N N 5.149 123.570 118.700 -0.465 0.000 2.408 19 N HA 0.503 5.245 4.740 0.004 0.000 0.280 19 N C -1.524 173.710 175.510 -0.460 0.000 1.002 19 N CA -0.541 52.304 53.050 -0.341 0.000 0.907 19 N CB 1.530 39.899 38.487 -0.197 0.000 1.161 19 N HN 0.242 nan 8.380 nan 0.000 0.488 20 F N 1.415 121.335 119.950 -0.050 0.000 2.436 20 F HA 0.370 4.901 4.527 0.005 0.000 0.340 20 F C 0.357 176.131 175.800 -0.043 0.000 1.113 20 F CA -0.547 57.422 58.000 -0.050 0.000 1.022 20 F CB 1.509 40.478 39.000 -0.051 0.000 1.128 20 F HN 0.167 nan 8.300 nan 0.000 0.466 21 Q N 1.715 121.589 119.800 0.124 0.000 2.347 21 Q HA 0.623 4.965 4.340 0.004 0.000 0.271 21 Q C 0.205 176.226 176.000 0.036 0.000 1.064 21 Q CA -0.698 55.137 55.803 0.053 0.000 0.800 21 Q CB 2.674 31.420 28.738 0.013 0.000 1.304 21 Q HN 0.947 nan 8.270 nan 0.000 0.438 22 G N 2.203 111.009 108.800 0.011 0.000 2.553 22 G HA2 -0.256 3.707 3.960 0.004 0.000 0.242 22 G HA3 -0.256 3.707 3.960 0.004 0.000 0.242 22 G C -0.301 174.593 174.900 -0.010 0.000 1.277 22 G CA -0.130 44.963 45.100 -0.012 0.000 0.910 22 G HN 0.734 nan 8.290 nan 0.000 0.576 23 D N 0.663 121.048 120.400 -0.025 0.000 2.348 23 D HA 0.188 4.831 4.640 0.004 0.000 0.248 23 D C 1.436 177.718 176.300 -0.030 0.000 1.142 23 D CA 0.562 54.543 54.000 -0.032 0.000 0.904 23 D CB -0.239 40.539 40.800 -0.038 0.000 0.901 23 D HN 0.462 nan 8.370 nan 0.000 0.523 24 V N 0.438 120.348 119.914 -0.007 0.000 2.872 24 V HA 0.151 4.274 4.120 0.004 0.000 0.307 24 V C 0.881 176.919 176.094 -0.094 0.000 1.072 24 V CA 0.342 62.645 62.300 0.005 0.000 1.148 24 V CB 1.278 33.199 31.823 0.162 0.000 0.954 24 V HN 0.069 nan 8.190 nan 0.000 0.490 25 T N 3.074 117.565 114.554 -0.105 0.000 2.982 25 T HA 0.494 4.846 4.350 0.004 0.000 0.321 25 T C -1.216 173.407 174.700 -0.129 0.000 1.229 25 T CA -0.391 61.612 62.100 -0.160 0.000 1.044 25 T CB 1.587 70.396 68.868 -0.099 0.000 1.184 25 T HN 0.382 nan 8.240 nan 0.000 0.477 26 V N 6.341 126.157 119.914 -0.164 0.000 2.333 26 V HA 0.425 4.547 4.120 0.004 0.000 0.274 26 V C 0.594 176.677 176.094 -0.018 0.000 1.028 26 V CA -0.705 61.560 62.300 -0.058 0.000 0.851 26 V CB 0.742 32.536 31.823 -0.048 0.000 1.000 26 V HN 0.767 nan 8.190 nan 0.000 0.456 27 L N 3.654 124.888 121.223 0.017 0.000 2.476 27 L HA 0.140 4.483 4.340 0.004 0.000 0.264 27 L C 1.899 178.790 176.870 0.036 0.000 1.224 27 L CA 0.125 54.978 54.840 0.022 0.000 0.821 27 L CB 0.727 42.806 42.059 0.033 0.000 1.101 27 L HN 0.822 nan 8.230 nan 0.000 0.488 28 S N -0.077 115.639 115.700 0.027 0.000 2.442 28 S HA -0.148 4.324 4.470 0.004 0.000 0.236 28 S C 1.165 175.791 174.600 0.043 0.000 1.007 28 S CA 0.980 59.198 58.200 0.030 0.000 0.965 28 S CB -0.550 62.662 63.200 0.020 0.000 0.773 28 S HN 0.856 nan 8.310 nan 0.000 0.504 29 N N 1.292 120.022 118.700 0.050 0.000 2.383 29 N HA 0.229 4.972 4.740 0.004 0.000 0.192 29 N C 1.171 176.730 175.510 0.082 0.000 1.141 29 N CA 0.614 53.699 53.050 0.057 0.000 0.851 29 N CB -0.455 38.063 38.487 0.052 0.000 0.976 29 N HN 0.576 nan 8.380 nan 0.000 0.465 30 G N -0.532 108.329 108.800 0.101 0.000 2.176 30 G HA2 -0.286 3.676 3.960 0.004 0.000 0.253 30 G HA3 -0.286 3.676 3.960 0.004 0.000 0.253 30 G C -0.400 174.646 174.900 0.244 0.000 0.979 30 G CA -0.022 45.169 45.100 0.152 0.000 0.641 30 G HN 0.562 nan 8.290 nan 0.000 0.530 31 N N -0.360 118.453 118.700 0.190 0.000 2.493 31 N HA 0.622 5.364 4.740 0.004 0.000 0.275 31 N C -0.199 175.397 175.510 0.144 0.000 1.186 31 N CA -0.495 52.679 53.050 0.206 0.000 0.978 31 N CB 1.143 39.707 38.487 0.127 0.000 1.184 31 N HN 0.171 nan 8.380 nan 0.000 0.487 32 I N 1.266 121.874 120.570 0.064 0.000 2.354 32 I HA 0.104 4.276 4.170 0.004 0.000 0.292 32 I C -0.167 175.936 176.117 -0.023 0.000 0.989 32 I CA -0.366 60.914 61.300 -0.033 0.000 1.188 32 I CB 1.515 39.373 38.000 -0.237 0.000 1.342 32 I HN 0.422 nan 8.210 nan 0.000 0.457 33 Q N 6.208 126.004 119.800 -0.007 0.000 2.368 33 Q HA 0.344 4.687 4.340 0.004 0.000 0.256 33 Q C 0.188 176.190 176.000 0.003 0.000 0.980 33 Q CA -0.475 55.332 55.803 0.007 0.000 0.887 33 Q CB 1.383 30.124 28.738 0.005 0.000 1.221 33 Q HN 0.747 nan 8.270 nan 0.000 0.458 34 L N 2.221 123.453 121.223 0.014 0.000 2.156 34 L HA 0.004 4.346 4.340 0.004 0.000 0.208 34 L C 1.096 177.958 176.870 -0.012 0.000 1.095 34 L CA 0.957 55.791 54.840 -0.010 0.000 0.770 34 L CB -0.229 41.797 42.059 -0.056 0.000 0.914 34 L HN 0.662 nan 8.230 nan 0.000 0.439 35 T N -3.808 110.765 114.554 0.032 0.000 2.924 35 T HA 0.286 4.639 4.350 0.004 0.000 0.291 35 T C -0.342 174.360 174.700 0.002 0.000 1.045 35 T CA -0.819 61.290 62.100 0.014 0.000 1.015 35 T CB 2.212 71.108 68.868 0.047 0.000 1.103 35 T HN -0.106 nan 8.240 nan 0.000 0.496 36 N N 1.544 120.228 118.700 -0.027 0.000 2.426 36 N HA 0.144 4.887 4.740 0.004 0.000 0.257 36 N C 0.589 176.058 175.510 -0.067 0.000 1.002 36 N CA -0.689 52.336 53.050 -0.042 0.000 0.942 36 N CB 0.860 39.320 38.487 -0.045 0.000 1.112 36 N HN 0.445 nan 8.380 nan 0.000 0.499 37 L N 3.142 124.319 121.223 -0.076 0.000 2.353 37 L HA -0.017 4.325 4.340 0.004 0.000 0.220 37 L C 1.316 178.082 176.870 -0.174 0.000 1.133 37 L CA 1.001 55.758 54.840 -0.138 0.000 0.798 37 L CB -0.743 41.253 42.059 -0.104 0.000 0.922 37 L HN 0.579 nan 8.230 nan 0.000 0.445 38 N N -0.741 117.898 118.700 -0.102 0.000 2.230 38 N HA 0.061 4.804 4.740 0.004 0.000 0.202 38 N C 0.228 175.700 175.510 -0.064 0.000 1.119 38 N CA 0.137 53.142 53.050 -0.073 0.000 0.851 38 N CB 0.880 39.347 38.487 -0.033 0.000 0.990 38 N HN 0.324 nan 8.380 nan 0.000 0.497 39 K N 0.833 121.186 120.400 -0.078 0.000 2.164 39 K HA 0.403 4.725 4.320 0.004 0.000 0.258 39 K C -0.408 176.152 176.600 -0.067 0.000 0.951 39 K CA -0.597 55.654 56.287 -0.059 0.000 0.844 39 K CB 2.784 35.254 32.500 -0.050 0.000 1.099 39 K HN -0.266 nan 8.250 nan 0.000 0.435 40 V N 3.249 123.137 119.914 -0.044 0.000 2.614 40 V HA -0.009 4.114 4.120 0.004 0.000 0.291 40 V C 0.492 176.561 176.094 -0.041 0.000 1.049 40 V CA -0.022 62.256 62.300 -0.037 0.000 1.038 40 V CB 0.395 32.209 31.823 -0.016 0.000 0.980 40 V HN 0.942 nan 8.190 nan 0.000 0.481 41 N N 1.840 120.514 118.700 -0.044 0.000 2.727 41 N HA -0.178 4.564 4.740 0.004 0.000 0.249 41 N C 0.305 175.783 175.510 -0.053 0.000 1.048 41 N CA 0.477 53.500 53.050 -0.045 0.000 0.714 41 N CB -0.404 38.063 38.487 -0.034 0.000 0.959 41 N HN 0.689 nan 8.380 nan 0.000 0.544 42 S N 0.091 115.756 115.700 -0.059 0.000 2.568 42 S HA 0.388 4.860 4.470 0.004 0.000 0.282 42 S C 0.037 174.593 174.600 -0.073 0.000 1.338 42 S CA -0.146 58.018 58.200 -0.061 0.000 1.045 42 S CB 0.838 64.003 63.200 -0.059 0.000 0.873 42 S HN 0.192 nan 8.310 nan 0.000 0.516 43 V N 3.081 122.950 119.914 -0.075 0.000 2.752 43 V HA 0.716 4.839 4.120 0.004 0.000 0.302 43 V C 0.284 176.330 176.094 -0.080 0.000 1.133 43 V CA -0.362 61.879 62.300 -0.097 0.000 0.919 43 V CB 1.853 33.613 31.823 -0.105 0.000 1.026 43 V HN 1.055 nan 8.190 nan 0.000 0.429 44 G N 3.972 112.719 108.800 -0.089 0.000 2.638 44 G HA2 0.831 4.793 3.960 0.004 0.000 0.302 44 G HA3 0.831 4.793 3.960 0.004 0.000 0.302 44 G C -1.330 173.543 174.900 -0.044 0.000 1.365 44 G CA -0.789 44.282 45.100 -0.049 0.000 0.987 44 G HN 0.578 nan 8.290 nan 0.000 0.495 45 R N 0.207 120.707 120.500 0.000 0.000 2.698 45 R HA 0.704 5.046 4.340 0.004 0.000 0.275 45 R C -1.858 174.459 176.300 0.029 0.000 1.001 45 R CA -0.906 55.214 56.100 0.033 0.000 0.896 45 R CB 2.848 33.175 30.300 0.045 0.000 1.218 45 R HN 0.435 nan 8.270 nan 0.000 0.462 46 V N 4.271 124.183 119.914 -0.003 0.000 2.588 46 V HA 0.610 4.733 4.120 0.004 0.000 0.304 46 V C -1.248 174.754 176.094 -0.154 0.000 1.042 46 V CA -0.664 61.552 62.300 -0.140 0.000 0.877 46 V CB 1.881 33.587 31.823 -0.195 0.000 0.996 46 V HN 0.561 nan 8.190 nan 0.000 0.425 47 L N 5.337 126.447 121.223 -0.189 0.000 2.354 47 L HA 0.532 4.875 4.340 0.004 0.000 0.264 47 L C -1.285 175.556 176.870 -0.049 0.000 1.008 47 L CA -0.995 53.761 54.840 -0.141 0.000 0.819 47 L CB 2.188 44.153 42.059 -0.157 0.000 1.339 47 L HN 0.682 nan 8.230 nan 0.000 0.420 48 Y N 1.108 121.375 120.300 -0.056 0.000 2.436 48 Y HA 0.265 4.816 4.550 0.003 0.000 0.336 48 Y C 1.002 176.802 175.900 -0.166 0.000 1.049 48 Y CA -0.112 57.895 58.100 -0.156 0.000 1.294 48 Y CB 1.580 39.865 38.460 -0.291 0.000 1.179 48 Y HN 0.718 nan 8.280 nan 0.000 0.520 49 A N 6.637 129.079 122.820 -0.629 0.000 1.917 49 A HA -0.207 4.115 4.320 0.004 0.000 0.219 49 A C 1.344 178.654 177.584 -0.457 0.000 1.182 49 A CA 1.359 53.106 52.037 -0.483 0.000 0.633 49 A CB -0.533 18.222 19.000 -0.409 0.000 0.819 49 A HN 0.800 nan 8.150 nan 0.000 0.448 50 M N 1.685 120.855 119.600 -0.716 0.000 2.162 50 M HA 0.229 4.711 4.480 0.004 0.000 0.356 50 M C -2.407 173.826 176.300 -0.112 0.000 1.303 50 M CA -2.243 52.849 55.300 -0.347 0.000 1.116 50 M CB 1.094 33.524 32.600 -0.284 0.000 1.632 50 M HN 0.055 nan 8.290 nan 0.000 0.469 51 P HA 0.149 nan 4.420 nan 0.000 0.275 51 P C -1.215 176.126 177.300 0.069 0.000 1.227 51 P CA -0.302 62.795 63.100 -0.005 0.000 0.781 51 P CB 0.833 32.506 31.700 -0.044 0.000 0.906 52 V N 4.504 124.495 119.914 0.129 0.000 2.427 52 V HA 0.332 4.454 4.120 0.004 0.000 0.286 52 V C 1.034 177.203 176.094 0.125 0.000 1.034 52 V CA -0.725 61.691 62.300 0.193 0.000 0.893 52 V CB 1.337 33.378 31.823 0.364 0.000 0.982 52 V HN 0.526 nan 8.190 nan 0.000 0.452 53 R N 4.494 125.053 120.500 0.099 0.000 2.248 53 R HA 0.301 4.644 4.340 0.004 0.000 0.337 53 R C 0.963 177.328 176.300 0.110 0.000 1.106 53 R CA -0.228 55.893 56.100 0.035 0.000 0.959 53 R CB 0.290 30.595 30.300 0.009 0.000 1.075 53 R HN 0.887 nan 8.270 nan 0.000 0.480 54 I N 2.313 122.961 120.570 0.129 0.000 3.226 54 I HA 0.237 4.409 4.170 0.004 0.000 0.277 54 I C 0.054 176.395 176.117 0.372 0.000 1.243 54 I CA -0.268 61.196 61.300 0.272 0.000 1.459 54 I CB -0.031 38.159 38.000 0.317 0.000 1.093 54 I HN 0.388 nan 8.210 nan 0.000 0.453 55 W N 0.475 121.837 121.300 0.103 0.000 3.248 55 W HA 0.625 5.288 4.660 0.004 0.000 0.311 55 W C -1.786 174.775 176.519 0.070 0.000 1.258 55 W CA -1.176 56.224 57.345 0.092 0.000 1.191 55 W CB 0.771 30.285 29.460 0.090 0.000 1.389 55 W HN -0.218 nan 8.180 nan 0.000 0.561 56 S N 1.096 117.016 115.700 0.367 0.000 2.454 56 S HA 0.351 4.823 4.470 0.004 0.000 0.306 56 S C 0.985 175.795 174.600 0.351 0.000 1.100 56 S CA 0.166 58.468 58.200 0.171 0.000 1.087 56 S CB 1.532 64.809 63.200 0.128 0.000 1.019 56 S HN 0.515 nan 8.310 nan 0.000 0.480 57 S N 4.458 120.262 115.700 0.172 0.000 2.428 57 S HA 0.021 4.493 4.470 0.004 0.000 0.230 57 S C 1.926 176.640 174.600 0.190 0.000 1.014 57 S CA 0.583 58.970 58.200 0.313 0.000 0.957 57 S CB -0.542 62.747 63.200 0.149 0.000 0.784 57 S HN 0.839 nan 8.310 nan 0.000 0.499 58 A N 2.655 125.545 122.820 0.117 0.000 1.841 58 A HA -0.042 4.281 4.320 0.004 0.000 0.214 58 A C 2.589 180.229 177.584 0.094 0.000 1.195 58 A CA 2.211 54.299 52.037 0.085 0.000 0.611 58 A CB -1.546 17.487 19.000 0.055 0.000 0.835 58 A HN 0.701 nan 8.150 nan 0.000 0.443 59 T N -4.804 109.814 114.554 0.107 0.000 2.976 59 T HA 0.396 4.749 4.350 0.004 0.000 0.257 59 T C 1.563 176.331 174.700 0.112 0.000 1.051 59 T CA 1.340 63.499 62.100 0.097 0.000 1.141 59 T CB -0.013 68.909 68.868 0.091 0.000 0.881 59 T HN 1.786 nan 8.240 nan 0.000 0.461 60 G N 1.479 110.379 108.800 0.168 0.000 2.176 60 G HA2 -0.214 3.749 3.960 0.004 0.000 0.232 60 G HA3 -0.214 3.749 3.960 0.004 0.000 0.232 60 G C -0.143 174.844 174.900 0.146 0.000 0.986 60 G CA -0.169 45.023 45.100 0.154 0.000 0.643 60 G HN 0.687 nan 8.290 nan 0.000 0.522 61 N N -0.342 118.459 118.700 0.169 0.000 2.508 61 N HA 0.481 5.224 4.740 0.004 0.000 0.264 61 N C -0.049 175.602 175.510 0.235 0.000 1.216 61 N CA 0.034 53.180 53.050 0.159 0.000 0.943 61 N CB 1.601 40.169 38.487 0.135 0.000 1.113 61 N HN 0.128 nan 8.380 nan 0.000 0.447 62 V N 0.706 120.747 119.914 0.211 0.000 2.815 62 V HA 0.666 4.788 4.120 0.004 0.000 0.314 62 V C 0.160 176.420 176.094 0.277 0.000 1.064 62 V CA -0.931 61.541 62.300 0.288 0.000 0.952 62 V CB 1.614 33.591 31.823 0.257 0.000 1.020 62 V HN 0.778 nan 8.190 nan 0.000 0.439 63 A N 2.323 125.344 122.820 0.334 0.000 2.271 63 A HA 0.787 5.110 4.320 0.004 0.000 0.288 63 A C 0.178 177.990 177.584 0.381 0.000 1.094 63 A CA -0.285 51.938 52.037 0.310 0.000 0.828 63 A CB 0.685 19.874 19.000 0.315 0.000 1.091 63 A HN 0.766 nan 8.150 nan 0.000 0.493 64 S N -0.481 115.382 115.700 0.272 0.000 2.537 64 S HA 0.801 5.274 4.470 0.004 0.000 0.301 64 S C -0.906 173.829 174.600 0.224 0.000 1.092 64 S CA -0.289 58.036 58.200 0.208 0.000 1.048 64 S CB 0.959 64.188 63.200 0.049 0.000 1.053 64 S HN 0.833 nan 8.310 nan 0.000 0.501 65 F N 0.644 120.641 119.950 0.078 0.000 2.631 65 F HA 0.862 5.391 4.527 0.003 0.000 0.308 65 F C -1.702 174.005 175.800 -0.155 0.000 1.097 65 F CA -1.433 56.471 58.000 -0.160 0.000 0.952 65 F CB 0.981 39.806 39.000 -0.292 0.000 1.307 65 F HN 0.392 nan 8.300 nan 0.000 0.450 66 L N 2.248 123.425 121.223 -0.078 0.000 2.406 66 L HA 0.808 5.150 4.340 0.004 0.000 0.272 66 L C -1.072 175.727 176.870 -0.119 0.000 0.980 66 L CA 0.060 54.855 54.840 -0.074 0.000 0.831 66 L CB 1.782 43.771 42.059 -0.117 0.000 1.253 66 L HN 1.025 nan 8.230 nan 0.000 0.406 67 T N 2.897 117.495 114.554 0.074 0.000 2.933 67 T HA 0.849 5.201 4.350 0.004 0.000 0.305 67 T C -1.354 173.466 174.700 0.201 0.000 1.092 67 T CA -0.049 62.153 62.100 0.169 0.000 1.008 67 T CB 1.125 70.270 68.868 0.463 0.000 1.102 67 T HN 0.865 nan 8.240 nan 0.000 0.469 68 S N 3.174 119.026 115.700 0.253 0.000 2.541 68 S HA 0.931 5.404 4.470 0.004 0.000 0.280 68 S C -1.117 173.703 174.600 0.367 0.000 1.112 68 S CA -0.874 57.395 58.200 0.116 0.000 0.925 68 S CB 1.347 64.553 63.200 0.010 0.000 1.067 68 S HN 0.860 nan 8.310 nan 0.000 0.479 69 F N -1.252 118.828 119.950 0.218 0.000 2.686 69 F HA 0.901 5.430 4.527 0.004 0.000 0.311 69 F C -0.803 175.051 175.800 0.090 0.000 1.128 69 F CA -0.949 57.197 58.000 0.243 0.000 0.946 69 F CB 1.213 40.380 39.000 0.278 0.000 1.336 69 F HN 0.753 nan 8.300 nan 0.000 0.457 70 S N 1.087 116.947 115.700 0.266 0.000 2.536 70 S HA 0.886 5.358 4.470 0.004 0.000 0.287 70 S C -1.238 173.443 174.600 0.135 0.000 1.101 70 S CA -0.616 57.608 58.200 0.040 0.000 0.950 70 S CB 1.820 65.011 63.200 -0.015 0.000 1.056 70 S HN 1.158 nan 8.310 nan 0.000 0.481 71 F N -0.639 119.319 119.950 0.014 0.000 2.664 71 F HA 0.903 5.433 4.527 0.004 0.000 0.329 71 F C -0.632 175.171 175.800 0.005 0.000 1.090 71 F CA -1.060 56.928 58.000 -0.021 0.000 0.978 71 F CB 1.299 40.251 39.000 -0.079 0.000 1.378 71 F HN 0.779 nan 8.300 nan 0.000 0.495 72 E N 1.554 121.955 120.200 0.335 0.000 2.304 72 E HA 0.499 4.851 4.350 0.004 0.000 0.277 72 E C -2.020 174.723 176.600 0.238 0.000 0.898 72 E CA -0.866 55.661 56.400 0.211 0.000 0.764 72 E CB 2.090 31.845 29.700 0.092 0.000 1.216 72 E HN 0.834 nan 8.360 nan 0.000 0.419 73 M N 3.707 123.431 119.600 0.207 0.000 2.253 73 M HA 0.414 4.896 4.480 0.004 0.000 0.314 73 M C -0.865 175.452 176.300 0.029 0.000 1.019 73 M CA -0.681 54.676 55.300 0.095 0.000 0.932 73 M CB 2.201 34.889 32.600 0.147 0.000 1.606 73 M HN 0.320 nan 8.290 nan 0.000 0.430 74 K N 1.694 122.076 120.400 -0.029 0.000 2.422 74 K HA 0.403 4.726 4.320 0.004 0.000 0.251 74 K C -1.481 175.098 176.600 -0.035 0.000 0.933 74 K CA -0.728 55.548 56.287 -0.019 0.000 0.798 74 K CB 1.779 34.275 32.500 -0.006 0.000 1.238 74 K HN 0.485 nan 8.250 nan 0.000 0.428 75 D N 3.247 123.640 120.400 -0.011 0.000 2.341 75 D HA 0.223 4.866 4.640 0.004 0.000 0.245 75 D C 0.142 176.453 176.300 0.019 0.000 1.106 75 D CA 0.021 54.024 54.000 0.005 0.000 0.905 75 D CB 0.671 41.482 40.800 0.018 0.000 1.202 75 D HN 0.502 nan 8.370 nan 0.000 0.426 76 I N -2.461 118.138 120.570 0.048 0.000 2.693 76 I HA 0.524 4.696 4.170 0.004 0.000 0.303 76 I C -0.003 176.182 176.117 0.113 0.000 1.025 76 I CA -1.371 59.976 61.300 0.079 0.000 1.086 76 I CB 1.702 39.758 38.000 0.094 0.000 1.268 76 I HN -0.082 nan 8.210 nan 0.000 0.440 77 K N 2.842 123.298 120.400 0.094 0.000 2.436 77 K HA 0.038 4.361 4.320 0.004 0.000 0.275 77 K C 0.166 176.770 176.600 0.008 0.000 0.999 77 K CA 0.900 57.215 56.287 0.048 0.000 0.980 77 K CB 0.151 32.667 32.500 0.027 0.000 0.919 77 K HN 0.867 nan 8.250 nan 0.000 0.484 78 D N 0.372 120.726 120.400 -0.077 0.000 2.614 78 D HA -0.268 4.374 4.640 0.004 0.000 0.182 78 D C -0.512 175.595 176.300 -0.321 0.000 1.067 78 D CA 1.639 55.499 54.000 -0.233 0.000 1.053 78 D CB -0.983 39.588 40.800 -0.382 0.000 1.117 78 D HN 0.436 nan 8.370 nan 0.000 0.438 79 Y N 1.160 121.462 120.300 0.003 0.000 2.387 79 Y HA 0.411 4.963 4.550 0.005 0.000 0.330 79 Y C 0.703 176.610 175.900 0.012 0.000 1.133 79 Y CA -0.851 57.251 58.100 0.003 0.000 1.152 79 Y CB 0.872 39.331 38.460 -0.002 0.000 1.215 79 Y HN -0.308 nan 8.280 nan 0.000 0.466 80 D N 4.172 124.682 120.400 0.183 0.000 2.390 80 D HA 0.155 4.798 4.640 0.004 0.000 0.249 80 D C -2.530 173.847 176.300 0.129 0.000 1.144 80 D CA -1.521 52.560 54.000 0.136 0.000 0.880 80 D CB 0.725 41.601 40.800 0.127 0.000 1.182 80 D HN 0.163 nan 8.370 nan 0.000 0.451 81 P HA 0.279 nan 4.420 nan 0.000 0.268 81 P C -1.183 176.195 177.300 0.130 0.000 1.282 81 P CA 0.116 63.268 63.100 0.087 0.000 0.880 81 P CB 0.577 32.319 31.700 0.071 0.000 0.971 82 A N 3.075 125.962 122.820 0.111 0.000 2.609 82 A HA 0.501 4.824 4.320 0.004 0.000 0.291 82 A C -0.289 177.410 177.584 0.193 0.000 1.096 82 A CA -0.467 51.659 52.037 0.149 0.000 0.684 82 A CB 1.018 20.035 19.000 0.029 0.000 1.282 82 A HN 0.270 nan 8.150 nan 0.000 0.412 83 D N -0.626 119.904 120.400 0.216 0.000 2.423 83 D HA 0.447 5.090 4.640 0.004 0.000 0.208 83 D C 0.718 177.142 176.300 0.207 0.000 1.068 83 D CA 1.516 55.621 54.000 0.174 0.000 0.860 83 D CB 0.972 41.820 40.800 0.080 0.000 0.992 83 D HN 1.277 nan 8.370 nan 0.000 0.504 84 G N -0.182 108.772 108.800 0.257 0.000 2.359 84 G HA2 0.111 4.074 3.960 0.004 0.000 0.303 84 G HA3 0.111 4.074 3.960 0.004 0.000 0.303 84 G C -1.640 173.250 174.900 -0.017 0.000 1.293 84 G CA -0.996 44.223 45.100 0.198 0.000 0.964 84 G HN 0.015 nan 8.290 nan 0.000 0.531 85 I N 0.228 120.812 120.570 0.023 0.000 2.740 85 I HA 0.749 4.921 4.170 0.004 0.000 0.303 85 I C -0.413 175.764 176.117 0.100 0.000 1.044 85 I CA -1.043 60.228 61.300 -0.049 0.000 1.064 85 I CB 2.267 40.136 38.000 -0.219 0.000 1.249 85 I HN 0.635 nan 8.210 nan 0.000 0.433 86 I N 4.592 125.225 120.570 0.105 0.000 2.571 86 I HA 0.353 4.525 4.170 0.004 0.000 0.289 86 I C -1.639 174.654 176.117 0.293 0.000 1.115 86 I CA -0.615 60.786 61.300 0.168 0.000 1.045 86 I CB 1.969 39.961 38.000 -0.013 0.000 1.238 86 I HN 0.475 nan 8.210 nan 0.000 0.424 87 F N 10.018 130.075 119.950 0.179 0.000 2.404 87 F HA 0.597 5.126 4.527 0.003 0.000 0.358 87 F C -1.164 174.671 175.800 0.059 0.000 1.120 87 F CA -0.636 57.323 58.000 -0.068 0.000 1.144 87 F CB 0.567 39.534 39.000 -0.056 0.000 1.133 87 F HN 0.314 nan 8.300 nan 0.000 0.495 88 F N 5.372 124.849 119.950 -0.789 0.000 2.631 88 F HA 0.844 5.375 4.527 0.006 0.000 0.328 88 F C -1.703 173.663 175.800 -0.723 0.000 1.067 88 F CA -2.173 55.474 58.000 -0.588 0.000 0.969 88 F CB 1.024 39.812 39.000 -0.355 0.000 1.332 88 F HN 0.214 nan 8.300 nan 0.000 0.490 89 I N 1.874 122.180 120.570 -0.440 0.000 2.466 89 I HA 0.788 4.961 4.170 0.004 0.000 0.289 89 I C -0.519 175.425 176.117 -0.288 0.000 1.026 89 I CA -0.846 60.051 61.300 -0.671 0.000 1.078 89 I CB 1.567 39.180 38.000 -0.646 0.000 1.249 89 I HN 1.035 nan 8.210 nan 0.000 0.429 90 A N 6.715 129.341 122.820 -0.323 0.000 2.583 90 A HA 0.900 5.222 4.320 0.004 0.000 0.289 90 A C -2.976 174.471 177.584 -0.228 0.000 1.151 90 A CA -1.690 50.240 52.037 -0.178 0.000 0.695 90 A CB 1.511 20.550 19.000 0.065 0.000 1.290 90 A HN 0.373 nan 8.150 nan 0.000 0.419 91 P HA 0.083 nan 4.420 nan 0.000 0.268 91 P C 0.476 177.718 177.300 -0.096 0.000 1.208 91 P CA 0.308 63.332 63.100 -0.126 0.000 0.777 91 P CB 0.383 32.055 31.700 -0.047 0.000 0.875 92 E N 1.327 121.476 120.200 -0.085 0.000 2.267 92 E HA -0.245 4.108 4.350 0.004 0.000 0.197 92 E C 0.360 176.926 176.600 -0.057 0.000 0.998 92 E CA 1.472 57.824 56.400 -0.079 0.000 0.830 92 E CB -0.666 28.990 29.700 -0.073 0.000 0.751 92 E HN 0.485 nan 8.360 nan 0.000 0.491 93 D N 0.606 120.984 120.400 -0.037 0.000 2.325 93 D HA -0.028 4.615 4.640 0.004 0.000 0.225 93 D C 0.253 176.544 176.300 -0.016 0.000 1.096 93 D CA -0.085 53.900 54.000 -0.024 0.000 0.844 93 D CB 0.098 40.892 40.800 -0.010 0.000 0.925 93 D HN -0.049 nan 8.370 nan 0.000 0.513 94 T N 0.578 115.121 114.554 -0.018 0.000 2.908 94 T HA 0.057 4.410 4.350 0.004 0.000 0.301 94 T C -0.395 174.299 174.700 -0.010 0.000 1.019 94 T CA 0.211 62.309 62.100 -0.003 0.000 1.152 94 T CB 0.304 69.190 68.868 0.030 0.000 0.966 94 T HN 0.080 nan 8.240 nan 0.000 0.540 95 Q N 3.134 122.919 119.800 -0.024 0.000 2.456 95 Q HA 0.421 4.764 4.340 0.004 0.000 0.284 95 Q C -0.196 175.763 176.000 -0.068 0.000 1.061 95 Q CA -0.801 54.980 55.803 -0.036 0.000 0.799 95 Q CB 1.942 30.663 28.738 -0.028 0.000 1.445 95 Q HN 0.718 nan 8.270 nan 0.000 0.411 96 I N 2.762 123.287 120.570 -0.076 0.000 2.683 96 I HA 0.005 4.178 4.170 0.004 0.000 0.286 96 I C -1.815 174.248 176.117 -0.090 0.000 1.175 96 I CA -1.169 60.065 61.300 -0.109 0.000 1.429 96 I CB -0.050 37.895 38.000 -0.092 0.000 1.371 96 I HN 0.184 nan 8.210 nan 0.000 0.569 97 P HA -0.025 nan 4.420 nan 0.000 0.263 97 P C -0.546 176.722 177.300 -0.053 0.000 1.175 97 P CA -0.083 62.973 63.100 -0.073 0.000 0.761 97 P CB 0.472 32.120 31.700 -0.086 0.000 0.794 98 A N 3.601 126.400 122.820 -0.036 0.000 2.524 98 A HA 0.431 4.753 4.320 0.004 0.000 0.250 98 A C 1.420 178.989 177.584 -0.024 0.000 1.078 98 A CA 0.492 52.513 52.037 -0.027 0.000 0.761 98 A CB -1.144 17.845 19.000 -0.018 0.000 1.012 98 A HN 0.908 nan 8.150 nan 0.000 0.500 99 G N 2.008 110.793 108.800 -0.025 0.000 2.246 99 G HA2 -0.164 3.799 3.960 0.004 0.000 0.273 99 G HA3 -0.164 3.799 3.960 0.004 0.000 0.273 99 G C 0.445 175.331 174.900 -0.023 0.000 1.055 99 G CA 0.568 45.656 45.100 -0.020 0.000 0.851 99 G HN 1.711 nan 8.290 nan 0.000 0.500 100 S N -0.501 115.177 115.700 -0.036 0.000 2.537 100 S HA 0.339 4.812 4.470 0.004 0.000 0.286 100 S C 1.867 176.446 174.600 -0.035 0.000 1.299 100 S CA 0.076 58.249 58.200 -0.045 0.000 1.067 100 S CB 0.006 63.162 63.200 -0.073 0.000 0.864 100 S HN 1.099 nan 8.310 nan 0.000 0.494 101 I N 3.121 123.678 120.570 -0.022 0.000 3.735 101 I HA 0.363 4.536 4.170 0.004 0.000 0.310 101 I C 1.271 177.375 176.117 -0.022 0.000 1.270 101 I CA -0.008 61.285 61.300 -0.012 0.000 1.207 101 I CB -1.284 36.723 38.000 0.012 0.000 1.013 101 I HN 0.837 nan 8.210 nan 0.000 0.452 102 G N 2.022 110.795 108.800 -0.045 0.000 2.622 102 G HA2 -0.241 3.722 3.960 0.004 0.000 0.307 102 G HA3 -0.241 3.722 3.960 0.004 0.000 0.307 102 G C 0.820 175.696 174.900 -0.039 0.000 1.226 102 G CA 0.677 45.740 45.100 -0.061 0.000 0.997 102 G HN 1.378 nan 8.290 nan 0.000 0.551 103 G N -0.838 107.941 108.800 -0.036 0.000 2.627 103 G HA2 0.124 4.087 3.960 0.004 0.000 0.312 103 G HA3 0.124 4.087 3.960 0.004 0.000 0.312 103 G C 1.868 176.784 174.900 0.027 0.000 1.299 103 G CA 2.299 47.390 45.100 -0.015 0.000 0.989 103 G HN 2.458 nan 8.290 nan 0.000 0.547 104 G N -0.410 108.469 108.800 0.132 0.000 2.708 104 G HA2 0.222 4.185 3.960 0.004 0.000 0.210 104 G HA3 0.222 4.185 3.960 0.004 0.000 0.210 104 G C 1.630 176.548 174.900 0.030 0.000 1.141 104 G CA 2.099 47.334 45.100 0.226 0.000 0.788 104 G HN 1.788 nan 8.290 nan 0.000 0.531 105 T N -1.797 112.727 114.554 -0.050 0.000 3.100 105 T HA 0.192 4.545 4.350 0.004 0.000 0.253 105 T C 1.554 176.111 174.700 -0.239 0.000 1.118 105 T CA 0.174 62.150 62.100 -0.208 0.000 1.058 105 T CB -0.198 68.585 68.868 -0.142 0.000 0.953 105 T HN 0.397 nan 8.240 nan 0.000 0.515 106 L N 0.419 121.533 121.223 -0.182 0.000 4.367 106 L HA -0.247 4.096 4.340 0.004 0.000 0.424 106 L C 1.471 178.155 176.870 -0.310 0.000 1.152 106 L CA 0.487 55.193 54.840 -0.223 0.000 0.974 106 L CB -2.401 39.528 42.059 -0.217 0.000 2.012 106 L HN 0.676 nan 8.230 nan 0.000 0.922 107 G N -0.985 107.644 108.800 -0.285 0.000 2.155 107 G HA2 -0.281 3.682 3.960 0.004 0.000 0.257 107 G HA3 -0.281 3.682 3.960 0.004 0.000 0.257 107 G C 0.527 175.153 174.900 -0.457 0.000 0.983 107 G CA 0.732 45.645 45.100 -0.311 0.000 0.676 107 G HN 1.061 nan 8.290 nan 0.000 0.528 108 V N -2.878 116.695 119.914 -0.568 0.000 3.548 108 V HA 0.646 4.769 4.120 0.004 0.000 0.279 108 V C 0.890 176.659 176.094 -0.540 0.000 1.446 108 V CA 1.211 63.028 62.300 -0.805 0.000 1.023 108 V CB 0.328 31.269 31.823 -1.469 0.000 0.820 108 V HN 1.398 nan 8.190 nan 0.000 0.438 109 S N 1.084 116.586 115.700 -0.331 0.000 2.709 109 S HA 0.689 5.162 4.470 0.004 0.000 0.302 109 S C -0.625 173.921 174.600 -0.090 0.000 1.127 109 S CA -0.075 58.050 58.200 -0.125 0.000 0.905 109 S CB 2.209 65.362 63.200 -0.078 0.000 1.151 109 S HN 0.526 nan 8.310 nan 0.000 0.510 110 D N 0.170 120.555 120.400 -0.025 0.000 2.425 110 D HA 0.284 4.926 4.640 0.004 0.000 0.274 110 D C 1.145 177.467 176.300 0.036 0.000 1.242 110 D CA -0.318 53.682 54.000 -0.000 0.000 1.060 110 D CB -0.911 39.900 40.800 0.018 0.000 1.112 110 D HN 0.438 nan 8.370 nan 0.000 0.561 111 T N -0.864 113.731 114.554 0.067 0.000 2.833 111 T HA -0.093 4.260 4.350 0.004 0.000 0.269 111 T C 1.388 176.220 174.700 0.220 0.000 1.054 111 T CA 0.968 63.145 62.100 0.128 0.000 1.135 111 T CB -0.097 68.819 68.868 0.080 0.000 0.869 111 T HN 0.300 nan 8.240 nan 0.000 0.466 112 K N 0.465 120.964 120.400 0.165 0.000 2.432 112 K HA 0.187 4.509 4.320 0.004 0.000 0.196 112 K C 1.707 178.474 176.600 0.278 0.000 1.038 112 K CA 0.664 57.074 56.287 0.204 0.000 0.986 112 K CB -0.255 32.311 32.500 0.110 0.000 0.782 112 K HN 0.502 nan 8.250 nan 0.000 0.485 113 G N 0.654 109.530 108.800 0.126 0.000 2.141 113 G HA2 -0.231 3.732 3.960 0.004 0.000 0.231 113 G HA3 -0.231 3.732 3.960 0.004 0.000 0.231 113 G C 0.165 175.054 174.900 -0.019 0.000 0.984 113 G CA 0.174 45.190 45.100 -0.140 0.000 0.660 113 G HN 0.544 nan 8.290 nan 0.000 0.525 114 A N -0.534 122.311 122.820 0.040 0.000 2.295 114 A HA 1.056 5.378 4.320 0.004 0.000 0.318 114 A C 0.737 178.388 177.584 0.112 0.000 1.134 114 A CA 0.522 52.594 52.037 0.058 0.000 0.827 114 A CB 1.672 20.695 19.000 0.038 0.000 1.136 114 A HN 2.059 nan 8.150 nan 0.000 0.493 115 G N -0.633 108.262 108.800 0.159 0.000 2.430 115 G HA2 0.460 4.423 3.960 0.004 0.000 0.300 115 G HA3 0.460 4.423 3.960 0.004 0.000 0.300 115 G C -1.610 173.440 174.900 0.250 0.000 1.330 115 G CA -0.624 44.636 45.100 0.266 0.000 0.813 115 G HN 0.980 nan 8.290 nan 0.000 0.487 116 H N -0.113 119.077 119.070 0.199 0.000 2.725 116 H HA 0.626 5.184 4.556 0.004 0.000 0.283 116 H C -0.868 174.586 175.328 0.209 0.000 1.110 116 H CA -0.781 55.314 56.048 0.078 0.000 1.289 116 H CB 0.357 30.147 29.762 0.046 0.000 1.400 116 H HN 0.607 nan 8.280 nan 0.000 0.493 117 F N 1.864 121.777 119.950 -0.060 0.000 2.944 117 F HA 0.494 5.023 4.527 0.004 0.000 0.324 117 F C -2.541 173.221 175.800 -0.064 0.000 1.151 117 F CA -1.033 56.891 58.000 -0.127 0.000 0.883 117 F CB 0.584 39.528 39.000 -0.093 0.000 1.341 117 F HN 0.007 nan 8.300 nan 0.000 0.456 118 V N 0.898 120.847 119.914 0.058 0.000 2.686 118 V HA 0.964 5.086 4.120 0.004 0.000 0.306 118 V C -0.144 176.068 176.094 0.198 0.000 1.065 118 V CA 0.039 62.343 62.300 0.006 0.000 0.894 118 V CB 1.239 33.048 31.823 -0.023 0.000 1.004 118 V HN 1.471 nan 8.190 nan 0.000 0.424 119 G N 2.242 111.184 108.800 0.237 0.000 2.550 119 G HA2 0.624 4.586 3.960 0.004 0.000 0.293 119 G HA3 0.624 4.586 3.960 0.004 0.000 0.293 119 G C -2.037 172.999 174.900 0.226 0.000 1.402 119 G CA -0.505 44.742 45.100 0.246 0.000 0.784 119 G HN 0.577 nan 8.290 nan 0.000 0.482 120 V N 1.098 121.165 119.914 0.256 0.000 2.378 120 V HA 0.494 4.616 4.120 0.004 0.000 0.288 120 V C -0.159 175.882 176.094 -0.089 0.000 1.016 120 V CA -0.714 61.646 62.300 0.100 0.000 0.840 120 V CB 0.980 32.931 31.823 0.212 0.000 0.994 120 V HN 0.929 nan 8.190 nan 0.000 0.431 121 E N 3.863 123.921 120.200 -0.237 0.000 2.214 121 E HA 0.648 5.000 4.350 0.004 0.000 0.274 121 E C -1.507 174.727 176.600 -0.609 0.000 0.977 121 E CA -0.714 55.527 56.400 -0.266 0.000 0.827 121 E CB 1.661 31.314 29.700 -0.079 0.000 1.130 121 E HN 0.445 nan 8.360 nan 0.000 0.394 122 F N 1.633 121.531 119.950 -0.085 0.000 2.371 122 F HA 0.211 4.740 4.527 0.004 0.000 0.343 122 F C -0.116 175.697 175.800 0.022 0.000 1.150 122 F CA -0.933 56.985 58.000 -0.136 0.000 1.220 122 F CB 0.818 39.664 39.000 -0.256 0.000 1.475 122 F HN 0.450 nan 8.300 nan 0.000 0.521 123 D N 1.561 121.945 120.400 -0.027 0.000 2.317 123 D HA 0.079 4.722 4.640 0.004 0.000 0.252 123 D C 0.997 177.319 176.300 0.036 0.000 1.174 123 D CA 0.264 54.210 54.000 -0.090 0.000 0.866 123 D CB 1.357 41.880 40.800 -0.461 0.000 1.127 123 D HN 0.499 nan 8.370 nan 0.000 0.467 124 T N 1.193 115.858 114.554 0.186 0.000 3.176 124 T HA 0.176 4.529 4.350 0.004 0.000 0.263 124 T C -0.088 174.769 174.700 0.262 0.000 1.021 124 T CA -0.495 61.736 62.100 0.219 0.000 0.905 124 T CB -0.340 68.664 68.868 0.226 0.000 1.057 124 T HN 0.342 nan 8.240 nan 0.000 0.558 125 Y N 0.677 121.059 120.300 0.136 0.000 2.442 125 Y HA 0.531 5.084 4.550 0.004 0.000 0.330 125 Y C -0.813 175.201 175.900 0.191 0.000 1.100 125 Y CA -1.205 56.982 58.100 0.145 0.000 1.034 125 Y CB 2.050 40.584 38.460 0.124 0.000 1.285 125 Y HN 0.027 nan 8.280 nan 0.000 0.440 126 S N 4.765 120.186 115.700 -0.464 0.000 2.494 126 S HA 0.281 4.753 4.470 0.004 0.000 0.312 126 S C -0.976 173.561 174.600 -0.104 0.000 1.121 126 S CA -0.378 57.710 58.200 -0.187 0.000 1.068 126 S CB -0.963 62.119 63.200 -0.197 0.000 1.141 126 S HN 0.651 nan 8.310 nan 0.000 0.527 127 N N 2.950 121.773 118.700 0.206 0.000 2.500 127 N HA 0.150 4.893 4.740 0.004 0.000 0.236 127 N C 1.140 176.700 175.510 0.083 0.000 1.022 127 N CA -0.342 52.848 53.050 0.232 0.000 0.935 127 N CB 1.381 40.082 38.487 0.358 0.000 1.147 127 N HN 0.576 nan 8.380 nan 0.000 0.512 128 S N 1.576 117.287 115.700 0.017 0.000 2.400 128 S HA -0.255 4.218 4.470 0.004 0.000 0.232 128 S C 1.600 176.162 174.600 -0.064 0.000 1.025 128 S CA 0.869 59.060 58.200 -0.016 0.000 0.993 128 S CB -0.225 62.964 63.200 -0.019 0.000 0.808 128 S HN 0.725 nan 8.310 nan 0.000 0.478 129 E N 0.709 120.798 120.200 -0.185 0.000 2.333 129 E HA -0.187 4.165 4.350 0.004 0.000 0.198 129 E C 0.446 176.855 176.600 -0.318 0.000 1.007 129 E CA 1.016 57.225 56.400 -0.319 0.000 0.845 129 E CB -0.476 28.915 29.700 -0.515 0.000 0.766 129 E HN 0.747 nan 8.360 nan 0.000 0.507 130 Y N 0.765 121.102 120.300 0.061 0.000 2.584 130 Y HA 0.288 4.841 4.550 0.005 0.000 0.254 130 Y C 0.062 175.992 175.900 0.049 0.000 1.177 130 Y CA -1.021 57.116 58.100 0.061 0.000 1.216 130 Y CB -0.001 38.510 38.460 0.084 0.000 1.172 130 Y HN -0.093 nan 8.280 nan 0.000 0.529 131 N N 0.945 119.718 118.700 0.122 0.000 2.754 131 N HA -0.195 4.548 4.740 0.004 0.000 0.248 131 N C -1.064 174.477 175.510 0.051 0.000 1.093 131 N CA 0.928 54.018 53.050 0.067 0.000 0.699 131 N CB -0.978 37.543 38.487 0.057 0.000 1.016 131 N HN 0.344 nan 8.380 nan 0.000 0.552 132 D N 0.729 121.175 120.400 0.077 0.000 2.414 132 D HA 0.243 4.885 4.640 0.004 0.000 0.242 132 D C -1.779 174.466 176.300 -0.093 0.000 1.129 132 D CA -0.791 53.223 54.000 0.024 0.000 0.885 132 D CB 0.541 41.439 40.800 0.163 0.000 1.198 132 D HN 0.122 nan 8.370 nan 0.000 0.437 133 P HA 0.107 nan 4.420 nan 0.000 0.272 133 P C -1.857 175.385 177.300 -0.096 0.000 1.240 133 P CA -0.892 62.084 63.100 -0.207 0.000 0.791 133 P CB 0.263 31.760 31.700 -0.337 0.000 0.978 134 P HA -0.053 nan 4.420 nan 0.000 0.239 134 P C 0.001 177.308 177.300 0.012 0.000 1.184 134 P CA 1.067 64.154 63.100 -0.022 0.000 0.760 134 P CB -0.024 31.665 31.700 -0.018 0.000 0.884 135 T N -4.060 110.534 114.554 0.067 0.000 2.864 135 T HA 0.385 4.738 4.350 0.004 0.000 0.289 135 T C -0.448 174.429 174.700 0.294 0.000 1.082 135 T CA -0.873 61.303 62.100 0.125 0.000 1.009 135 T CB 0.909 69.842 68.868 0.108 0.000 1.234 135 T HN -0.305 nan 8.240 nan 0.000 0.526 136 D N 1.836 122.382 120.400 0.242 0.000 2.400 136 D HA 0.338 4.981 4.640 0.004 0.000 0.238 136 D C 0.348 176.937 176.300 0.482 0.000 1.157 136 D CA 0.734 54.914 54.000 0.299 0.000 0.889 136 D CB 0.160 41.050 40.800 0.151 0.000 1.199 136 D HN 0.824 nan 8.370 nan 0.000 0.436 137 H N -2.711 116.610 119.070 0.417 0.000 3.003 137 H HA 0.501 5.060 4.556 0.004 0.000 0.327 137 H C -1.611 173.854 175.328 0.229 0.000 1.353 137 H CA -0.950 55.305 56.048 0.344 0.000 1.142 137 H CB -0.030 29.844 29.762 0.185 0.000 1.864 137 H HN 0.105 nan 8.280 nan 0.000 0.529 138 V N 0.340 120.341 119.914 0.146 0.000 2.581 138 V HA 0.741 4.863 4.120 0.004 0.000 0.303 138 V C 0.468 176.552 176.094 -0.017 0.000 1.041 138 V CA 0.110 62.298 62.300 -0.187 0.000 0.907 138 V CB 1.515 33.148 31.823 -0.316 0.000 0.994 138 V HN 1.088 nan 8.190 nan 0.000 0.442 139 G N 3.463 112.215 108.800 -0.081 0.000 2.718 139 G HA2 0.642 4.604 3.960 0.004 0.000 0.295 139 G HA3 0.642 4.604 3.960 0.004 0.000 0.295 139 G C -1.571 173.329 174.900 0.001 0.000 1.421 139 G CA -0.617 44.500 45.100 0.029 0.000 0.902 139 G HN 0.380 nan 8.290 nan 0.000 0.501 140 I N 1.892 122.483 120.570 0.035 0.000 2.315 140 I HA 0.315 4.488 4.170 0.004 0.000 0.291 140 I C -0.859 175.289 176.117 0.053 0.000 1.006 140 I CA -0.826 60.507 61.300 0.055 0.000 1.265 140 I CB 1.254 39.291 38.000 0.062 0.000 1.387 140 I HN 0.280 nan 8.210 nan 0.000 0.475 141 D N 6.252 126.693 120.400 0.068 0.000 2.308 141 D HA 0.391 5.034 4.640 0.004 0.000 0.242 141 D C -0.421 175.821 176.300 -0.098 0.000 1.059 141 D CA -0.208 53.813 54.000 0.034 0.000 0.830 141 D CB 2.773 43.683 40.800 0.184 0.000 1.161 141 D HN 0.067 nan 8.370 nan 0.000 0.494 142 V N 3.898 123.702 119.914 -0.182 0.000 2.325 142 V HA 0.189 4.312 4.120 0.004 0.000 0.280 142 V C 0.206 176.066 176.094 -0.391 0.000 1.016 142 V CA -0.838 61.309 62.300 -0.254 0.000 0.818 142 V CB 0.715 32.471 31.823 -0.111 0.000 1.019 142 V HN 0.537 nan 8.190 nan 0.000 0.434 143 N N 2.038 120.291 118.700 -0.746 0.000 2.714 143 N HA -0.187 4.556 4.740 0.004 0.000 0.250 143 N C -0.024 175.211 175.510 -0.459 0.000 1.117 143 N CA 1.601 54.254 53.050 -0.662 0.000 0.719 143 N CB -0.666 37.678 38.487 -0.238 0.000 1.081 143 N HN 0.881 nan 8.380 nan 0.000 0.557 144 S N -1.849 113.559 115.700 -0.487 0.000 2.608 144 S HA 0.342 4.814 4.470 0.004 0.000 0.285 144 S C 0.394 175.034 174.600 0.066 0.000 1.108 144 S CA -0.205 57.951 58.200 -0.073 0.000 0.858 144 S CB 0.828 63.994 63.200 -0.057 0.000 1.077 144 S HN 0.349 nan 8.310 nan 0.000 0.450 145 V N 0.120 120.071 119.914 0.062 0.000 3.646 145 V HA 0.396 4.518 4.120 0.004 0.000 0.277 145 V C 0.516 176.623 176.094 0.021 0.000 1.274 145 V CA 0.750 63.055 62.300 0.008 0.000 1.164 145 V CB -0.393 31.305 31.823 -0.209 0.000 0.926 145 V HN 0.735 nan 8.190 nan 0.000 0.442 146 D N 2.035 122.461 120.400 0.043 0.000 2.494 146 D HA 0.210 4.853 4.640 0.004 0.000 0.217 146 D C 0.191 176.525 176.300 0.056 0.000 1.153 146 D CA 0.212 54.265 54.000 0.088 0.000 0.954 146 D CB 0.611 41.469 40.800 0.096 0.000 1.034 146 D HN 0.413 nan 8.370 nan 0.000 0.518 147 S N 1.599 117.342 115.700 0.071 0.000 2.573 147 S HA -0.044 4.428 4.470 0.004 0.000 0.297 147 S C 1.894 176.514 174.600 0.033 0.000 1.280 147 S CA -0.606 57.628 58.200 0.057 0.000 1.061 147 S CB 1.475 64.725 63.200 0.083 0.000 0.812 147 S HN 0.342 nan 8.310 nan 0.000 0.500 148 V N 2.838 122.765 119.914 0.022 0.000 2.515 148 V HA -0.004 4.119 4.120 0.004 0.000 0.250 148 V C 1.006 177.112 176.094 0.020 0.000 1.058 148 V CA 1.551 63.859 62.300 0.015 0.000 1.064 148 V CB -0.494 31.335 31.823 0.010 0.000 0.675 148 V HN 0.797 nan 8.190 nan 0.000 0.461 149 K N -0.166 120.251 120.400 0.028 0.000 2.557 149 K HA 0.456 4.779 4.320 0.004 0.000 0.261 149 K C -1.056 175.568 176.600 0.040 0.000 0.932 149 K CA -0.248 56.056 56.287 0.029 0.000 0.829 149 K CB 2.277 34.794 32.500 0.029 0.000 1.358 149 K HN 0.232 nan 8.250 nan 0.000 0.430 150 T N -1.192 113.384 114.554 0.037 0.000 2.883 150 T HA 0.671 5.024 4.350 0.004 0.000 0.296 150 T C -1.333 173.406 174.700 0.066 0.000 1.117 150 T CA -0.815 61.322 62.100 0.062 0.000 1.006 150 T CB 1.783 70.668 68.868 0.028 0.000 1.191 150 T HN 0.322 nan 8.240 nan 0.000 0.508 151 V N 1.641 121.620 119.914 0.110 0.000 2.808 151 V HA 0.632 4.754 4.120 0.004 0.000 0.308 151 V C -2.908 173.308 176.094 0.202 0.000 1.099 151 V CA -2.387 59.984 62.300 0.120 0.000 0.920 151 V CB 2.270 34.151 31.823 0.097 0.000 1.014 151 V HN 0.868 nan 8.190 nan 0.000 0.425 152 P HA 0.243 nan 4.420 nan 0.000 0.267 152 P C -1.523 175.996 177.300 0.365 0.000 1.200 152 P CA 0.454 63.702 63.100 0.247 0.000 0.772 152 P CB 0.345 32.141 31.700 0.159 0.000 0.855 153 W N 2.723 124.111 121.300 0.147 0.000 2.961 153 W HA 0.538 5.201 4.660 0.005 0.000 0.368 153 W C -1.893 174.704 176.519 0.131 0.000 1.213 153 W CA -0.419 57.014 57.345 0.146 0.000 1.173 153 W CB 1.239 30.811 29.460 0.187 0.000 1.487 153 W HN 0.191 nan 8.180 nan 0.000 0.585 154 N N 1.579 119.847 118.700 -0.720 0.000 2.500 154 N HA 0.321 5.064 4.740 0.004 0.000 0.291 154 N C -1.977 172.844 175.510 -1.148 0.000 1.092 154 N CA -0.274 52.383 53.050 -0.655 0.000 0.890 154 N CB 2.109 40.408 38.487 -0.313 0.000 1.466 154 N HN 0.327 nan 8.380 nan 0.000 0.507 155 S N 2.702 117.867 115.700 -0.892 0.000 2.439 155 S HA 0.427 4.900 4.470 0.004 0.000 0.282 155 S C -0.630 173.787 174.600 -0.305 0.000 1.170 155 S CA -0.452 57.326 58.200 -0.703 0.000 1.054 155 S CB 0.040 63.040 63.200 -0.333 0.000 0.956 155 S HN 0.334 nan 8.310 nan 0.000 0.490 156 V N 5.445 125.228 119.914 -0.218 0.000 2.350 156 V HA 0.321 4.444 4.120 0.004 0.000 0.276 156 V C 0.637 176.704 176.094 -0.046 0.000 1.028 156 V CA -0.715 61.519 62.300 -0.111 0.000 0.860 156 V CB 1.291 33.057 31.823 -0.095 0.000 0.990 156 V HN 0.917 nan 8.190 nan 0.000 0.453 157 S N 4.334 120.015 115.700 -0.031 0.000 2.546 157 S HA 0.342 4.814 4.470 0.004 0.000 0.290 157 S C 1.394 175.991 174.600 -0.004 0.000 1.262 157 S CA 0.958 59.153 58.200 -0.009 0.000 1.083 157 S CB -0.276 62.920 63.200 -0.008 0.000 0.859 157 S HN 1.829 nan 8.310 nan 0.000 0.495 158 G N 2.953 111.758 108.800 0.007 0.000 2.179 158 G HA2 -0.144 3.818 3.960 0.004 0.000 0.260 158 G HA3 -0.144 3.818 3.960 0.004 0.000 0.260 158 G C 0.193 175.094 174.900 0.002 0.000 0.977 158 G CA 0.097 45.201 45.100 0.007 0.000 0.641 158 G HN 1.422 nan 8.290 nan 0.000 0.533 159 A N -0.017 122.801 122.820 -0.003 0.000 2.331 159 A HA 0.731 5.054 4.320 0.004 0.000 0.283 159 A C 0.398 177.960 177.584 -0.037 0.000 1.142 159 A CA -0.034 51.991 52.037 -0.020 0.000 0.812 159 A CB 1.333 20.316 19.000 -0.029 0.000 1.074 159 A HN 1.081 nan 8.150 nan 0.000 0.497 160 V N 3.764 123.643 119.914 -0.058 0.000 2.432 160 V HA 0.272 4.395 4.120 0.004 0.000 0.271 160 V C 0.071 176.053 176.094 -0.186 0.000 1.046 160 V CA -0.171 62.066 62.300 -0.104 0.000 0.945 160 V CB 0.946 32.731 31.823 -0.064 0.000 0.992 160 V HN 0.599 nan 8.190 nan 0.000 0.471 161 V N 5.937 125.612 119.914 -0.399 0.000 2.547 161 V HA 0.479 4.602 4.120 0.004 0.000 0.299 161 V C 0.038 175.809 176.094 -0.539 0.000 1.040 161 V CA -0.968 61.027 62.300 -0.508 0.000 0.913 161 V CB 1.803 33.134 31.823 -0.821 0.000 0.992 161 V HN 0.806 nan 8.190 nan 0.000 0.449 162 K N 2.935 123.135 120.400 -0.333 0.000 2.221 162 K HA 0.810 5.132 4.320 0.004 0.000 0.258 162 K C -1.426 174.988 176.600 -0.311 0.000 0.944 162 K CA -0.647 55.469 56.287 -0.284 0.000 0.823 162 K CB 2.372 34.775 32.500 -0.162 0.000 1.113 162 K HN 0.430 nan 8.250 nan 0.000 0.431 163 V N 1.621 121.259 119.914 -0.459 0.000 2.735 163 V HA 0.451 4.574 4.120 0.004 0.000 0.310 163 V C -0.656 175.171 176.094 -0.445 0.000 1.061 163 V CA -0.747 61.260 62.300 -0.489 0.000 0.913 163 V CB 2.301 33.640 31.823 -0.807 0.000 1.005 163 V HN 0.808 nan 8.190 nan 0.000 0.428 164 T N 3.053 117.475 114.554 -0.221 0.000 2.879 164 T HA 0.656 5.009 4.350 0.004 0.000 0.290 164 T C -0.804 173.876 174.700 -0.033 0.000 0.993 164 T CA -0.435 61.593 62.100 -0.119 0.000 0.975 164 T CB 1.715 70.540 68.868 -0.072 0.000 0.981 164 T HN 0.387 nan 8.240 nan 0.000 0.439 165 V N 4.504 124.438 119.914 0.034 0.000 2.604 165 V HA 0.629 4.751 4.120 0.004 0.000 0.305 165 V C -0.528 175.612 176.094 0.076 0.000 1.043 165 V CA -0.842 61.530 62.300 0.119 0.000 0.888 165 V CB 1.818 33.809 31.823 0.280 0.000 0.995 165 V HN 0.806 nan 8.190 nan 0.000 0.429 166 I N 4.221 124.794 120.570 0.005 0.000 2.499 166 I HA 0.428 4.601 4.170 0.004 0.000 0.288 166 I C -1.618 174.391 176.117 -0.180 0.000 1.048 166 I CA -0.724 60.514 61.300 -0.103 0.000 1.062 166 I CB 2.170 40.118 38.000 -0.086 0.000 1.238 166 I HN 0.662 nan 8.210 nan 0.000 0.426 167 Y N 5.289 125.256 120.300 -0.554 0.000 2.326 167 Y HA 0.388 4.940 4.550 0.003 0.000 0.331 167 Y C -0.776 174.928 175.900 -0.327 0.000 0.962 167 Y CA -0.808 56.967 58.100 -0.542 0.000 1.167 167 Y CB 1.332 39.154 38.460 -1.063 0.000 1.148 167 Y HN 0.543 nan 8.280 nan 0.000 0.463 168 D N 3.336 123.330 120.400 -0.677 0.000 2.359 168 D HA 0.170 4.812 4.640 0.004 0.000 0.230 168 D C 0.899 176.843 176.300 -0.593 0.000 1.118 168 D CA 0.198 53.923 54.000 -0.460 0.000 0.844 168 D CB 1.361 41.983 40.800 -0.296 0.000 1.059 168 D HN 0.595 nan 8.370 nan 0.000 0.493 169 S N 2.313 117.831 115.700 -0.304 0.000 2.365 169 S HA -0.259 4.214 4.470 0.004 0.000 0.225 169 S C 1.825 176.350 174.600 -0.125 0.000 1.039 169 S CA 1.387 59.513 58.200 -0.123 0.000 1.033 169 S CB -0.591 62.652 63.200 0.072 0.000 0.887 169 S HN 0.433 nan 8.310 nan 0.000 0.447 170 S N 2.318 117.954 115.700 -0.107 0.000 2.369 170 S HA -0.160 4.313 4.470 0.004 0.000 0.225 170 S C 2.315 176.856 174.600 -0.098 0.000 1.043 170 S CA 2.037 60.189 58.200 -0.079 0.000 1.074 170 S CB -1.434 61.724 63.200 -0.069 0.000 0.962 170 S HN 0.950 nan 8.310 nan 0.000 0.433 171 T N -1.154 113.314 114.554 -0.143 0.000 3.081 171 T HA 0.231 4.584 4.350 0.004 0.000 0.255 171 T C 0.432 175.037 174.700 -0.158 0.000 1.113 171 T CA 0.299 62.321 62.100 -0.131 0.000 1.082 171 T CB -0.482 68.311 68.868 -0.126 0.000 0.939 171 T HN 0.391 nan 8.240 nan 0.000 0.506 172 K N 1.313 121.549 120.400 -0.273 0.000 3.096 172 K HA -0.118 4.204 4.320 0.004 0.000 0.266 172 K C -0.782 175.667 176.600 -0.251 0.000 1.043 172 K CA 0.594 56.709 56.287 -0.287 0.000 0.758 172 K CB -2.374 30.118 32.500 -0.014 0.000 1.260 172 K HN 0.467 nan 8.250 nan 0.000 0.481 173 T N 1.024 115.343 114.554 -0.391 0.000 2.794 173 T HA 0.484 4.836 4.350 0.004 0.000 0.280 173 T C -0.485 174.115 174.700 -0.167 0.000 0.987 173 T CA -0.747 61.239 62.100 -0.190 0.000 0.993 173 T CB 1.418 70.198 68.868 -0.147 0.000 0.939 173 T HN 0.205 nan 8.240 nan 0.000 0.449 174 L N 4.240 125.499 121.223 0.059 0.000 2.280 174 L HA 0.579 4.922 4.340 0.004 0.000 0.287 174 L C -0.308 176.614 176.870 0.085 0.000 1.023 174 L CA -0.078 54.861 54.840 0.166 0.000 0.819 174 L CB 0.828 43.067 42.059 0.300 0.000 1.212 174 L HN 0.689 nan 8.230 nan 0.000 0.420 175 S N 4.014 119.742 115.700 0.047 0.000 2.482 175 S HA 0.862 5.334 4.470 0.004 0.000 0.303 175 S C -0.658 173.977 174.600 0.057 0.000 1.091 175 S CA -0.829 57.393 58.200 0.036 0.000 1.057 175 S CB 1.854 65.053 63.200 -0.002 0.000 1.031 175 S HN 0.335 nan 8.310 nan 0.000 0.485 176 V N 1.316 121.267 119.914 0.060 0.000 2.604 176 V HA 0.860 4.983 4.120 0.004 0.000 0.305 176 V C -0.194 175.925 176.094 0.040 0.000 1.043 176 V CA -0.771 61.570 62.300 0.068 0.000 0.888 176 V CB 1.620 33.498 31.823 0.092 0.000 0.995 176 V HN 1.154 nan 8.190 nan 0.000 0.429 177 A N 4.154 126.989 122.820 0.024 0.000 2.332 177 A HA 0.817 5.140 4.320 0.004 0.000 0.300 177 A C -0.948 176.638 177.584 0.003 0.000 1.153 177 A CA -0.496 51.549 52.037 0.013 0.000 0.764 177 A CB 1.405 20.404 19.000 -0.003 0.000 1.174 177 A HN 0.683 nan 8.150 nan 0.000 0.467 178 V N 2.618 122.550 119.914 0.029 0.000 2.347 178 V HA 0.407 4.530 4.120 0.004 0.000 0.280 178 V C 0.185 176.311 176.094 0.053 0.000 1.021 178 V CA -0.302 62.017 62.300 0.031 0.000 0.847 178 V CB 1.424 33.280 31.823 0.054 0.000 0.990 178 V HN 0.841 nan 8.190 nan 0.000 0.444 179 T N 5.219 119.776 114.554 0.005 0.000 2.762 179 T HA 0.279 4.632 4.350 0.004 0.000 0.303 179 T C 0.387 175.109 174.700 0.036 0.000 0.977 179 T CA -0.341 61.769 62.100 0.017 0.000 0.961 179 T CB -0.049 68.805 68.868 -0.024 0.000 0.944 179 T HN 0.577 nan 8.240 nan 0.000 0.481 180 N N 2.098 120.858 118.700 0.100 0.000 2.288 180 N HA 0.018 4.761 4.740 0.004 0.000 0.237 180 N C 1.253 176.781 175.510 0.030 0.000 1.311 180 N CA -0.313 52.802 53.050 0.107 0.000 0.909 180 N CB 0.622 39.189 38.487 0.134 0.000 1.167 180 N HN 0.571 nan 8.380 nan 0.000 0.476 181 D N 0.092 120.498 120.400 0.010 0.000 2.117 181 D HA -0.146 4.497 4.640 0.004 0.000 0.197 181 D C 1.261 177.558 176.300 -0.005 0.000 0.987 181 D CA 1.387 55.380 54.000 -0.011 0.000 0.829 181 D CB -0.184 40.603 40.800 -0.021 0.000 0.961 181 D HN 0.735 nan 8.370 nan 0.000 0.460 182 N N -1.734 116.967 118.700 0.001 0.000 2.571 182 N HA 0.024 4.767 4.740 0.004 0.000 0.189 182 N C 1.347 176.862 175.510 0.009 0.000 1.154 182 N CA 0.771 53.823 53.050 0.003 0.000 0.907 182 N CB 0.400 38.888 38.487 0.001 0.000 0.977 182 N HN 0.251 nan 8.380 nan 0.000 0.449 183 G N 0.162 108.970 108.800 0.013 0.000 2.279 183 G HA2 -0.243 3.720 3.960 0.004 0.000 0.223 183 G HA3 -0.243 3.720 3.960 0.004 0.000 0.223 183 G C -0.518 174.398 174.900 0.026 0.000 1.015 183 G CA 0.068 45.176 45.100 0.014 0.000 0.621 183 G HN 0.437 nan 8.290 nan 0.000 0.506 184 D N 1.530 121.953 120.400 0.038 0.000 2.399 184 D HA 0.487 5.130 4.640 0.004 0.000 0.241 184 D C 1.180 177.523 176.300 0.072 0.000 1.133 184 D CA 0.633 54.664 54.000 0.052 0.000 0.890 184 D CB 1.005 41.842 40.800 0.061 0.000 1.201 184 D HN 0.850 nan 8.370 nan 0.000 0.432 185 I N -2.291 118.320 120.570 0.069 0.000 2.607 185 I HA 0.573 4.746 4.170 0.004 0.000 0.305 185 I C -0.371 175.807 176.117 0.101 0.000 0.995 185 I CA -0.621 60.724 61.300 0.076 0.000 1.148 185 I CB 2.100 40.127 38.000 0.045 0.000 1.323 185 I HN -0.035 nan 8.210 nan 0.000 0.461 186 T N 2.623 117.247 114.554 0.116 0.000 2.848 186 T HA 0.591 4.943 4.350 0.004 0.000 0.285 186 T C -0.260 174.486 174.700 0.076 0.000 0.995 186 T CA -0.594 61.581 62.100 0.125 0.000 0.970 186 T CB 1.668 70.657 68.868 0.202 0.000 0.976 186 T HN 0.914 nan 8.240 nan 0.000 0.441 187 T N 0.722 115.314 114.554 0.063 0.000 2.907 187 T HA 0.866 5.219 4.350 0.004 0.000 0.292 187 T C -0.704 174.020 174.700 0.041 0.000 1.043 187 T CA -0.896 61.230 62.100 0.044 0.000 1.003 187 T CB 1.714 70.602 68.868 0.033 0.000 1.084 187 T HN 0.671 nan 8.240 nan 0.000 0.483 188 I N 0.510 121.101 120.570 0.034 0.000 2.775 188 I HA 0.704 4.876 4.170 0.004 0.000 0.295 188 I C -1.745 174.394 176.117 0.036 0.000 1.287 188 I CA -0.870 60.450 61.300 0.033 0.000 1.029 188 I CB 1.762 39.778 38.000 0.026 0.000 1.282 188 I HN 1.207 nan 8.210 nan 0.000 0.426 189 A N 5.068 127.909 122.820 0.034 0.000 2.572 189 A HA 0.865 5.187 4.320 0.004 0.000 0.295 189 A C -1.556 176.050 177.584 0.036 0.000 1.072 189 A CA -0.435 51.623 52.037 0.035 0.000 0.691 189 A CB 2.130 21.141 19.000 0.018 0.000 1.291 189 A HN 0.630 nan 8.150 nan 0.000 0.404 190 Q N 0.208 120.035 119.800 0.045 0.000 2.438 190 Q HA 0.505 4.847 4.340 0.004 0.000 0.272 190 Q C -2.164 173.869 176.000 0.055 0.000 0.994 190 Q CA -0.412 55.418 55.803 0.045 0.000 0.887 190 Q CB 1.959 30.729 28.738 0.054 0.000 1.432 190 Q HN 0.860 nan 8.270 nan 0.000 0.392 191 V N 3.642 123.578 119.914 0.038 0.000 2.455 191 V HA 0.554 4.677 4.120 0.004 0.000 0.273 191 V C -0.559 175.578 176.094 0.072 0.000 1.045 191 V CA -0.188 62.136 62.300 0.040 0.000 0.976 191 V CB 1.062 32.892 31.823 0.010 0.000 0.993 191 V HN 0.607 nan 8.190 nan 0.000 0.475 192 V N 4.093 124.090 119.914 0.138 0.000 2.525 192 V HA 0.353 4.475 4.120 0.004 0.000 0.299 192 V C -0.480 175.729 176.094 0.192 0.000 1.034 192 V CA -0.782 61.605 62.300 0.145 0.000 0.863 192 V CB 2.109 34.029 31.823 0.162 0.000 0.999 192 V HN 0.800 nan 8.190 nan 0.000 0.423 193 D N 4.106 124.566 120.400 0.100 0.000 2.441 193 D HA 0.305 4.948 4.640 0.004 0.000 0.221 193 D C 1.142 177.465 176.300 0.039 0.000 1.156 193 D CA -0.049 53.997 54.000 0.077 0.000 0.896 193 D CB 1.019 41.821 40.800 0.004 0.000 1.028 193 D HN 0.462 nan 8.370 nan 0.000 0.509 194 L N 3.008 124.274 121.223 0.072 0.000 2.042 194 L HA -0.177 4.166 4.340 0.004 0.000 0.210 194 L C 2.383 179.230 176.870 -0.039 0.000 1.076 194 L CA 1.011 55.861 54.840 0.016 0.000 0.749 194 L CB -0.300 41.753 42.059 -0.009 0.000 0.893 194 L HN 0.381 nan 8.230 nan 0.000 0.432 195 K N 0.439 120.701 120.400 -0.230 0.000 2.152 195 K HA -0.175 4.147 4.320 0.004 0.000 0.206 195 K C 1.901 178.183 176.600 -0.531 0.000 1.048 195 K CA 1.393 57.196 56.287 -0.807 0.000 0.933 195 K CB 0.019 31.993 32.500 -0.876 0.000 0.721 195 K HN 0.308 nan 8.250 nan 0.000 0.447 196 A N 0.082 122.759 122.820 -0.238 0.000 2.147 196 A HA 0.061 4.384 4.320 0.004 0.000 0.211 196 A C 1.461 179.032 177.584 -0.021 0.000 1.160 196 A CA 0.396 52.356 52.037 -0.128 0.000 0.781 196 A CB 0.176 19.116 19.000 -0.099 0.000 0.842 196 A HN 0.085 nan 8.150 nan 0.000 0.475 197 K N -0.922 119.488 120.400 0.018 0.000 2.348 197 K HA 0.413 4.735 4.320 0.004 0.000 0.194 197 K C -0.006 176.717 176.600 0.205 0.000 1.052 197 K CA 0.361 56.697 56.287 0.081 0.000 1.004 197 K CB 0.276 32.796 32.500 0.033 0.000 0.873 197 K HN 0.404 nan 8.250 nan 0.000 0.523 198 L N 1.807 123.144 121.223 0.191 0.000 2.309 198 L HA 0.421 4.763 4.340 0.004 0.000 0.261 198 L C -2.404 174.703 176.870 0.394 0.000 1.021 198 L CA -2.220 52.746 54.840 0.211 0.000 0.823 198 L CB 2.449 44.542 42.059 0.057 0.000 1.366 198 L HN -0.142 nan 8.230 nan 0.000 0.423 199 P HA 0.159 nan 4.420 nan 0.000 0.277 199 P C -0.197 177.085 177.300 -0.030 0.000 1.271 199 P CA -0.338 62.894 63.100 0.218 0.000 0.795 199 P CB 0.898 32.647 31.700 0.081 0.000 1.101 200 E N -0.128 119.738 120.200 -0.557 0.000 2.085 200 E HA -0.156 4.197 4.350 0.004 0.000 0.194 200 E C 0.355 176.715 176.600 -0.401 0.000 0.994 200 E CA 1.264 57.080 56.400 -0.973 0.000 0.801 200 E CB -0.096 29.026 29.700 -0.963 0.000 0.743 200 E HN 0.378 nan 8.360 nan 0.000 0.453 201 R N 0.641 120.999 120.500 -0.237 0.000 2.338 201 R HA 0.360 4.703 4.340 0.004 0.000 0.317 201 R C -0.466 175.765 176.300 -0.115 0.000 0.968 201 R CA -0.474 55.546 56.100 -0.133 0.000 0.849 201 R CB 1.899 32.134 30.300 -0.108 0.000 1.128 201 R HN -0.064 nan 8.270 nan 0.000 0.448 202 V N -1.374 118.471 119.914 -0.116 0.000 3.167 202 V HA 0.655 4.777 4.120 0.004 0.000 0.310 202 V C -0.866 175.099 176.094 -0.216 0.000 1.207 202 V CA -1.170 61.008 62.300 -0.203 0.000 1.059 202 V CB 2.463 34.092 31.823 -0.323 0.000 1.079 202 V HN 0.616 nan 8.190 nan 0.000 0.446 203 K N 0.673 120.878 120.400 -0.325 0.000 2.371 203 K HA 0.689 5.012 4.320 0.004 0.000 0.251 203 K C -1.913 174.369 176.600 -0.530 0.000 0.934 203 K CA -0.322 55.807 56.287 -0.263 0.000 0.798 203 K CB 2.384 34.772 32.500 -0.187 0.000 1.204 203 K HN 0.598 nan 8.250 nan 0.000 0.427 204 F N 0.205 119.961 119.950 -0.324 0.000 2.470 204 F HA 0.692 5.221 4.527 0.004 0.000 0.329 204 F C 0.922 176.378 175.800 -0.574 0.000 1.072 204 F CA -0.016 57.679 58.000 -0.507 0.000 0.989 204 F CB 2.234 41.072 39.000 -0.270 0.000 1.193 204 F HN 0.674 nan 8.300 nan 0.000 0.481 205 G N 0.825 109.033 108.800 -0.987 0.000 2.342 205 G HA2 0.510 4.472 3.960 0.004 0.000 0.297 205 G HA3 0.510 4.472 3.960 0.004 0.000 0.297 205 G C -2.208 171.906 174.900 -1.309 0.000 1.313 205 G CA -0.823 43.637 45.100 -1.068 0.000 0.830 205 G HN 0.294 nan 8.290 nan 0.000 0.506 206 F N -0.063 119.642 119.950 -0.409 0.000 2.579 206 F HA 0.877 5.407 4.527 0.004 0.000 0.324 206 F C 0.591 176.448 175.800 0.095 0.000 1.058 206 F CA -0.740 57.165 58.000 -0.159 0.000 0.944 206 F CB 2.627 41.437 39.000 -0.317 0.000 1.245 206 F HN 0.583 nan 8.300 nan 0.000 0.477 207 S N 0.714 116.549 115.700 0.225 0.000 2.537 207 S HA 0.901 5.373 4.470 0.004 0.000 0.270 207 S C -1.623 172.900 174.600 -0.128 0.000 1.142 207 S CA -0.263 57.935 58.200 -0.003 0.000 0.870 207 S CB 1.414 64.477 63.200 -0.227 0.000 1.112 207 S HN 1.174 nan 8.310 nan 0.000 0.466 208 A N 1.953 124.643 122.820 -0.218 0.000 2.587 208 A HA 0.965 5.287 4.320 0.004 0.000 0.293 208 A C -0.561 176.812 177.584 -0.352 0.000 1.087 208 A CA -0.239 51.562 52.037 -0.393 0.000 0.692 208 A CB 1.464 20.085 19.000 -0.632 0.000 1.291 208 A HN 1.894 nan 8.150 nan 0.000 0.407 209 S N -0.683 114.792 115.700 -0.375 0.000 2.625 209 S HA 0.934 5.407 4.470 0.004 0.000 0.271 209 S C -0.181 174.359 174.600 -0.100 0.000 1.161 209 S CA -0.158 57.922 58.200 -0.201 0.000 0.820 209 S CB 1.229 64.336 63.200 -0.155 0.000 1.137 209 S HN 2.291 nan 8.310 nan 0.000 0.470 210 G N -0.027 108.740 108.800 -0.055 0.000 2.866 210 G HA2 0.776 4.738 3.960 0.004 0.000 0.289 210 G HA3 0.776 4.738 3.960 0.004 0.000 0.289 210 G C -0.469 174.400 174.900 -0.051 0.000 1.396 210 G CA -0.164 44.922 45.100 -0.024 0.000 0.848 210 G HN 1.494 nan 8.290 nan 0.000 0.515 211 S N -1.430 114.235 115.700 -0.058 0.000 3.379 211 S HA 0.508 4.980 4.470 0.004 0.000 0.273 211 S C 1.319 175.896 174.600 -0.038 0.000 1.027 211 S CA -0.249 57.919 58.200 -0.053 0.000 1.098 211 S CB 0.558 63.714 63.200 -0.073 0.000 1.317 211 S HN 0.616 nan 8.310 nan 0.000 0.715 212 L N 0.325 121.541 121.223 -0.012 0.000 2.084 212 L HA 0.316 4.659 4.340 0.004 0.000 0.202 212 L C 2.196 179.127 176.870 0.101 0.000 1.074 212 L CA 1.582 56.438 54.840 0.026 0.000 0.757 212 L CB -0.852 41.224 42.059 0.029 0.000 0.918 212 L HN 0.869 nan 8.230 nan 0.000 0.444 213 G N -1.123 107.734 108.800 0.095 0.000 2.838 213 G HA2 0.107 4.070 3.960 0.004 0.000 0.210 213 G HA3 0.107 4.070 3.960 0.004 0.000 0.210 213 G C 0.632 175.654 174.900 0.202 0.000 1.153 213 G CA 0.419 45.628 45.100 0.181 0.000 0.778 213 G HN 0.448 nan 8.290 nan 0.000 0.539 214 G N 0.323 109.157 108.800 0.057 0.000 2.384 214 G HA2 0.647 4.610 3.960 0.004 0.000 0.316 214 G HA3 0.647 4.610 3.960 0.004 0.000 0.316 214 G C -0.597 174.296 174.900 -0.012 0.000 1.160 214 G CA -0.673 44.438 45.100 0.018 0.000 0.936 214 G HN 0.255 nan 8.290 nan 0.000 0.455 215 R N 1.253 121.749 120.500 -0.007 0.000 2.680 215 R HA 0.588 4.931 4.340 0.004 0.000 0.269 215 R C -0.903 175.364 176.300 -0.055 0.000 1.026 215 R CA -0.907 55.135 56.100 -0.096 0.000 0.889 215 R CB 2.453 32.526 30.300 -0.379 0.000 1.241 215 R HN 0.780 nan 8.270 nan 0.000 0.463 216 Q N 1.340 121.078 119.800 -0.104 0.000 2.756 216 Q HA 0.395 4.737 4.340 0.004 0.000 0.295 216 Q C -1.369 174.448 176.000 -0.305 0.000 0.903 216 Q CA -0.944 54.753 55.803 -0.177 0.000 0.768 216 Q CB 1.203 29.823 28.738 -0.196 0.000 1.472 216 Q HN 0.506 nan 8.270 nan 0.000 0.416 217 I N 2.046 122.470 120.570 -0.242 0.000 2.396 217 I HA 0.224 4.396 4.170 0.004 0.000 0.289 217 I C -0.742 175.212 176.117 -0.271 0.000 1.056 217 I CA -0.303 60.892 61.300 -0.176 0.000 1.365 217 I CB 0.288 38.247 38.000 -0.069 0.000 1.407 217 I HN 0.507 nan 8.210 nan 0.000 0.509 218 H N 6.705 125.777 119.070 0.002 0.000 2.638 218 H HA 0.569 5.128 4.556 0.004 0.000 0.317 218 H C -0.794 174.527 175.328 -0.012 0.000 1.006 218 H CA -0.445 55.601 56.048 -0.004 0.000 1.222 218 H CB 1.036 30.776 29.762 -0.038 0.000 1.419 218 H HN 0.393 nan 8.280 nan 0.000 0.489 219 L N 3.943 125.233 121.223 0.112 0.000 2.346 219 L HA 0.476 4.819 4.340 0.004 0.000 0.274 219 L C -0.677 176.222 176.870 0.048 0.000 1.007 219 L CA -0.994 53.886 54.840 0.068 0.000 0.818 219 L CB 1.900 44.005 42.059 0.077 0.000 1.284 219 L HN 0.508 nan 8.230 nan 0.000 0.424 220 I N 2.465 123.012 120.570 -0.039 0.000 2.389 220 I HA 0.352 4.525 4.170 0.004 0.000 0.288 220 I C 0.666 176.850 176.117 0.112 0.000 0.999 220 I CA -0.167 61.063 61.300 -0.115 0.000 1.129 220 I CB 1.676 39.397 38.000 -0.465 0.000 1.288 220 I HN 0.705 nan 8.210 nan 0.000 0.444 221 R N 2.951 123.576 120.500 0.208 0.000 2.167 221 R HA 0.182 4.524 4.340 0.004 0.000 0.201 221 R C 0.190 176.722 176.300 0.386 0.000 1.024 221 R CA 0.367 56.636 56.100 0.281 0.000 1.053 221 R CB 0.391 30.789 30.300 0.163 0.000 0.987 221 R HN 0.762 nan 8.270 nan 0.000 0.493 222 S N -1.469 114.484 115.700 0.422 0.000 2.588 222 S HA 0.531 5.004 4.470 0.004 0.000 0.269 222 S C -2.086 172.927 174.600 0.687 0.000 1.157 222 S CA -0.991 57.466 58.200 0.428 0.000 0.824 222 S CB 2.130 65.480 63.200 0.249 0.000 1.126 222 S HN 0.257 nan 8.310 nan 0.000 0.464 223 W N 1.859 123.443 121.300 0.474 0.000 3.827 223 W HA 0.620 5.284 4.660 0.007 0.000 0.307 223 W C -1.486 175.304 176.519 0.451 0.000 1.204 223 W CA -0.336 57.368 57.345 0.599 0.000 1.250 223 W CB 1.281 31.276 29.460 0.893 0.000 1.281 223 W HN 1.232 nan 8.180 nan 0.000 0.494 224 S N 4.488 120.369 115.700 0.301 0.000 2.568 224 S HA 0.911 5.383 4.470 0.004 0.000 0.293 224 S C -1.481 172.910 174.600 -0.349 0.000 1.089 224 S CA -0.625 57.485 58.200 -0.151 0.000 0.945 224 S CB 2.804 65.963 63.200 -0.067 0.000 1.077 224 S HN 0.699 nan 8.310 nan 0.000 0.485 225 F N 0.410 119.746 119.950 -1.022 0.000 2.628 225 F HA 0.660 5.189 4.527 0.003 0.000 0.309 225 F C -1.457 173.860 175.800 -0.805 0.000 1.108 225 F CA 0.016 57.411 58.000 -1.008 0.000 0.971 225 F CB 2.027 39.968 39.000 -1.764 0.000 1.279 225 F HN 0.762 nan 8.300 nan 0.000 0.441 226 T N 3.326 117.253 114.554 -1.045 0.000 3.071 226 T HA 0.578 4.931 4.350 0.004 0.000 0.311 226 T C -1.396 172.862 174.700 -0.737 0.000 1.042 226 T CA -0.804 60.901 62.100 -0.657 0.000 1.028 226 T CB 1.500 70.155 68.868 -0.355 0.000 1.068 226 T HN 0.712 nan 8.240 nan 0.000 0.451 227 S N 1.636 117.089 115.700 -0.412 0.000 2.548 227 S HA 0.873 5.346 4.470 0.004 0.000 0.286 227 S C -0.888 173.710 174.600 -0.004 0.000 1.098 227 S CA -0.763 57.349 58.200 -0.147 0.000 0.930 227 S CB 2.079 65.299 63.200 0.034 0.000 1.070 227 S HN 0.520 nan 8.310 nan 0.000 0.480 228 T N 2.825 117.410 114.554 0.052 0.000 2.937 228 T HA 0.527 4.880 4.350 0.004 0.000 0.297 228 T C -1.374 173.384 174.700 0.096 0.000 0.991 228 T CA -0.438 61.695 62.100 0.055 0.000 0.990 228 T CB 1.169 70.049 68.868 0.019 0.000 0.991 228 T HN 0.698 nan 8.240 nan 0.000 0.440 229 L N 4.686 125.968 121.223 0.100 0.000 2.322 229 L HA 0.610 4.953 4.340 0.004 0.000 0.281 229 L C -0.770 176.151 176.870 0.085 0.000 1.014 229 L CA -0.806 54.103 54.840 0.115 0.000 0.815 229 L CB 0.729 42.867 42.059 0.132 0.000 1.247 229 L HN 0.512 nan 8.230 nan 0.000 0.421 230 I N 4.434 125.053 120.570 0.082 0.000 2.421 230 I HA 0.123 4.296 4.170 0.004 0.000 0.291 230 I C 0.479 176.635 176.117 0.064 0.000 1.089 230 I CA 0.119 61.456 61.300 0.062 0.000 1.354 230 I CB 0.492 38.525 38.000 0.054 0.000 1.413 230 I HN 0.704 nan 8.210 nan 0.000 0.513 231 T N 2.001 116.586 114.554 0.053 0.000 3.471 231 T HA 0.472 4.824 4.350 0.004 0.000 0.355 231 T C 0.262 174.986 174.700 0.040 0.000 1.775 231 T CA -0.556 61.574 62.100 0.049 0.000 1.305 231 T CB 0.460 69.353 68.868 0.043 0.000 1.171 231 T HN 0.707 nan 8.240 nan 0.000 0.776 232 T N 0.000 114.579 114.554 0.042 0.000 3.816 232 T HA 0.000 4.353 4.350 0.004 0.000 0.228 232 T CA 0.000 62.121 62.100 0.034 0.000 1.349 232 T CB 0.000 68.884 68.868 0.027 0.000 0.612 232 T HN 0.000 nan 8.240 nan 0.000 0.658