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_A 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 0.000 177.603 177.584 0.032 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 1.161 121.387 120.200 0.044 0.000 2.073 2 E HA 0.581 4.931 4.350 0.000 0.000 0.269 2 E C -0.891 175.743 176.600 0.056 0.000 0.917 2 E CA -0.131 56.299 56.400 0.050 0.000 0.757 2 E CB 1.045 30.781 29.700 0.059 0.000 1.111 2 E HN 0.570 nan 8.360 nan 0.000 0.410 3 T N 2.853 117.434 114.554 0.045 0.000 2.829 3 T HA 0.420 4.770 4.350 0.000 0.000 0.280 3 T C -0.887 173.845 174.700 0.053 0.000 0.999 3 T CA -0.525 61.598 62.100 0.038 0.000 0.983 3 T CB 1.488 70.360 68.868 0.007 0.000 0.968 3 T HN 0.177 nan 8.240 nan 0.000 0.446 4 V N 3.467 123.425 119.914 0.072 0.000 2.483 4 V HA 0.778 4.898 4.120 0.000 0.000 0.297 4 V C -0.354 175.777 176.094 0.061 0.000 1.027 4 V CA -0.760 61.611 62.300 0.119 0.000 0.855 4 V CB 1.620 33.577 31.823 0.223 0.000 0.995 4 V HN 1.055 nan 8.190 nan 0.000 0.424 5 S N 4.827 120.536 115.700 0.014 0.000 2.546 5 S HA 0.928 5.398 4.470 0.000 0.000 0.272 5 S C -1.085 173.441 174.600 -0.124 0.000 1.140 5 S CA -0.705 57.411 58.200 -0.141 0.000 0.920 5 S CB 2.096 65.199 63.200 -0.161 0.000 1.083 5 S HN 0.974 nan 8.310 nan 0.000 0.476 6 F N -0.343 119.417 119.950 -0.317 0.000 2.645 6 F HA 0.875 5.402 4.527 -0.000 0.000 0.310 6 F C -1.147 174.338 175.800 -0.525 0.000 1.102 6 F CA -0.994 56.711 58.000 -0.493 0.000 0.952 6 F CB 1.386 39.944 39.000 -0.737 0.000 1.326 6 F HN 0.662 nan 8.300 nan 0.000 0.456 7 N N 0.979 119.455 118.700 -0.372 0.000 2.454 7 N HA 0.523 5.263 4.740 0.000 0.000 0.291 7 N C -2.355 172.919 175.510 -0.392 0.000 1.079 7 N CA -0.521 52.350 53.050 -0.300 0.000 0.893 7 N CB 1.242 39.617 38.487 -0.187 0.000 1.512 7 N HN 0.587 nan 8.380 nan 0.000 0.497 8 F N 2.344 122.311 119.950 0.029 0.000 2.427 8 F HA 0.474 5.001 4.527 0.000 0.000 0.348 8 F C 1.304 176.981 175.800 -0.205 0.000 1.125 8 F CA -0.824 57.078 58.000 -0.163 0.000 0.989 8 F CB 1.554 40.342 39.000 -0.354 0.000 1.165 8 F HN 0.451 nan 8.300 nan 0.000 0.442 9 N N 0.877 119.567 118.700 -0.017 0.000 2.392 9 N HA 0.022 4.762 4.740 0.000 0.000 0.177 9 N C -0.231 175.242 175.510 -0.063 0.000 1.066 9 N CA 0.392 53.435 53.050 -0.012 0.000 0.895 9 N CB 0.551 39.041 38.487 0.004 0.000 0.988 9 N HN 0.550 nan 8.380 nan 0.000 0.457 10 S N -0.628 114.967 115.700 -0.176 0.000 2.543 10 S HA 0.583 5.053 4.470 0.000 0.000 0.274 10 S C -1.169 173.268 174.600 -0.272 0.000 1.149 10 S CA -0.917 57.202 58.200 -0.136 0.000 0.866 10 S CB 0.851 64.061 63.200 0.017 0.000 1.111 10 S HN -0.048 nan 8.310 nan 0.000 0.457 11 F N 1.554 121.583 119.950 0.131 0.000 2.497 11 F HA 0.843 5.370 4.527 0.000 0.000 0.331 11 F C 0.871 176.738 175.800 0.111 0.000 1.060 11 F CA -0.326 57.731 58.000 0.095 0.000 0.989 11 F CB 2.186 41.221 39.000 0.059 0.000 1.245 11 F HN 0.896 nan 8.300 nan 0.000 0.486 12 S N -0.741 115.147 115.700 0.313 0.000 2.536 12 S HA 0.466 4.936 4.470 0.000 0.000 0.271 12 S C -1.383 173.352 174.600 0.225 0.000 1.134 12 S CA -1.221 57.104 58.200 0.208 0.000 0.897 12 S CB 1.462 64.751 63.200 0.148 0.000 1.094 12 S HN 0.635 nan 8.310 nan 0.000 0.473 13 E N 0.785 121.052 120.200 0.112 0.000 2.338 13 E HA 0.518 4.868 4.350 0.000 0.000 0.272 13 E C 0.969 177.627 176.600 0.097 0.000 1.029 13 E CA -0.508 55.923 56.400 0.051 0.000 0.872 13 E CB 0.320 29.941 29.700 -0.132 0.000 1.015 13 E HN 1.504 nan 8.360 nan 0.000 0.417 14 G N 3.110 111.997 108.800 0.145 0.000 2.195 14 G HA2 -0.299 3.661 3.960 0.000 0.000 0.224 14 G HA3 -0.299 3.661 3.960 0.000 0.000 0.224 14 G C -0.006 174.963 174.900 0.115 0.000 0.990 14 G CA 0.017 45.180 45.100 0.105 0.000 0.639 14 G HN 0.714 nan 8.290 nan 0.000 0.514 15 N N 1.699 120.494 118.700 0.158 0.000 2.401 15 N HA 0.340 5.080 4.740 0.000 0.000 0.255 15 N C -0.435 175.126 175.510 0.085 0.000 1.110 15 N CA -1.167 51.961 53.050 0.130 0.000 0.949 15 N CB 1.285 39.874 38.487 0.170 0.000 1.110 15 N HN 0.066 nan 8.380 nan 0.000 0.490 16 P HA -0.128 nan 4.420 nan 0.000 0.226 16 P C 0.653 177.914 177.300 -0.065 0.000 1.146 16 P CA 0.714 63.811 63.100 -0.005 0.000 0.773 16 P CB 0.177 31.874 31.700 -0.006 0.000 0.772 17 A N -0.753 122.049 122.820 -0.031 0.000 2.167 17 A HA 0.115 4.435 4.320 0.000 0.000 0.214 17 A C 1.288 178.753 177.584 -0.199 0.000 1.151 17 A CA 0.398 52.374 52.037 -0.101 0.000 0.735 17 A CB -0.519 18.572 19.000 0.150 0.000 0.802 17 A HN 0.192 nan 8.150 nan 0.000 0.467 18 I N 0.023 120.484 120.570 -0.182 0.000 2.569 18 I HA 0.224 4.394 4.170 0.000 0.000 0.296 18 I C -0.794 175.058 176.117 -0.442 0.000 1.028 18 I CA -0.541 60.551 61.300 -0.347 0.000 1.082 18 I CB 2.069 39.788 38.000 -0.469 0.000 1.264 18 I HN 0.148 nan 8.210 nan 0.000 0.429 19 N N 5.213 123.632 118.700 -0.468 0.000 2.408 19 N HA 0.502 5.242 4.740 0.000 0.000 0.280 19 N C -1.527 173.712 175.510 -0.450 0.000 1.002 19 N CA -0.542 52.304 53.050 -0.339 0.000 0.907 19 N CB 1.542 39.911 38.487 -0.196 0.000 1.161 19 N HN 0.243 nan 8.380 nan 0.000 0.488 20 F N 1.439 121.359 119.950 -0.049 0.000 2.436 20 F HA 0.368 4.895 4.527 0.000 0.000 0.340 20 F C 0.365 176.139 175.800 -0.043 0.000 1.113 20 F CA -0.549 57.420 58.000 -0.050 0.000 1.022 20 F CB 1.493 40.463 39.000 -0.051 0.000 1.128 20 F HN 0.168 nan 8.300 nan 0.000 0.466 21 Q N 1.741 121.617 119.800 0.126 0.000 2.347 21 Q HA 0.625 4.965 4.340 0.000 0.000 0.271 21 Q C 0.220 176.242 176.000 0.035 0.000 1.064 21 Q CA -0.695 55.140 55.803 0.053 0.000 0.800 21 Q CB 2.652 31.399 28.738 0.013 0.000 1.304 21 Q HN 0.948 nan 8.270 nan 0.000 0.438 22 G N 2.206 111.012 108.800 0.010 0.000 2.553 22 G HA2 -0.255 3.705 3.960 0.000 0.000 0.242 22 G HA3 -0.255 3.705 3.960 0.000 0.000 0.242 22 G C -0.312 174.581 174.900 -0.012 0.000 1.277 22 G CA -0.148 44.945 45.100 -0.012 0.000 0.910 22 G HN 0.737 nan 8.290 nan 0.000 0.576 23 D N 0.666 121.051 120.400 -0.026 0.000 2.348 23 D HA 0.187 4.827 4.640 0.000 0.000 0.248 23 D C 1.411 177.692 176.300 -0.032 0.000 1.142 23 D CA 0.549 54.529 54.000 -0.033 0.000 0.904 23 D CB -0.220 40.557 40.800 -0.039 0.000 0.901 23 D HN 0.452 nan 8.370 nan 0.000 0.523 24 V N 0.437 120.345 119.914 -0.010 0.000 2.872 24 V HA 0.163 4.283 4.120 0.000 0.000 0.307 24 V C 0.873 176.906 176.094 -0.102 0.000 1.072 24 V CA 0.323 62.623 62.300 -0.001 0.000 1.148 24 V CB 1.332 33.247 31.823 0.153 0.000 0.954 24 V HN 0.070 nan 8.190 nan 0.000 0.490 25 T N 3.039 117.525 114.554 -0.113 0.000 2.956 25 T HA 0.500 4.850 4.350 0.000 0.000 0.312 25 T C -1.231 173.388 174.700 -0.136 0.000 1.151 25 T CA -0.391 61.608 62.100 -0.168 0.000 1.024 25 T CB 1.604 70.411 68.868 -0.102 0.000 1.140 25 T HN 0.378 nan 8.240 nan 0.000 0.473 26 V N 6.267 126.080 119.914 -0.169 0.000 2.333 26 V HA 0.427 4.547 4.120 0.000 0.000 0.274 26 V C 0.593 176.675 176.094 -0.019 0.000 1.028 26 V CA -0.707 61.557 62.300 -0.060 0.000 0.851 26 V CB 0.744 32.538 31.823 -0.049 0.000 1.000 26 V HN 0.768 nan 8.190 nan 0.000 0.456 27 L N 3.615 124.848 121.223 0.017 0.000 2.476 27 L HA 0.142 4.482 4.340 0.000 0.000 0.264 27 L C 1.896 178.787 176.870 0.035 0.000 1.224 27 L CA 0.131 54.984 54.840 0.021 0.000 0.821 27 L CB 0.719 42.797 42.059 0.032 0.000 1.101 27 L HN 0.820 nan 8.230 nan 0.000 0.488 28 S N -0.151 115.565 115.700 0.027 0.000 2.447 28 S HA -0.144 4.326 4.470 0.000 0.000 0.233 28 S C 1.167 175.793 174.600 0.043 0.000 1.006 28 S CA 0.943 59.161 58.200 0.030 0.000 0.957 28 S CB -0.544 62.668 63.200 0.020 0.000 0.773 28 S HN 0.854 nan 8.310 nan 0.000 0.507 29 N N 1.303 120.033 118.700 0.050 0.000 2.383 29 N HA 0.226 4.966 4.740 0.000 0.000 0.192 29 N C 1.174 176.733 175.510 0.082 0.000 1.141 29 N CA 0.626 53.711 53.050 0.057 0.000 0.851 29 N CB -0.457 38.061 38.487 0.052 0.000 0.976 29 N HN 0.575 nan 8.380 nan 0.000 0.465 30 G N -0.553 108.308 108.800 0.102 0.000 2.175 30 G HA2 -0.285 3.675 3.960 0.000 0.000 0.244 30 G HA3 -0.285 3.675 3.960 0.000 0.000 0.244 30 G C -0.405 174.641 174.900 0.245 0.000 0.982 30 G CA -0.020 45.172 45.100 0.153 0.000 0.641 30 G HN 0.562 nan 8.290 nan 0.000 0.527 31 N N -0.396 118.417 118.700 0.189 0.000 2.493 31 N HA 0.632 5.372 4.740 0.000 0.000 0.275 31 N C -0.237 175.357 175.510 0.140 0.000 1.186 31 N CA -0.507 52.665 53.050 0.204 0.000 0.978 31 N CB 1.164 39.727 38.487 0.126 0.000 1.184 31 N HN 0.168 nan 8.380 nan 0.000 0.487 32 I N 1.237 121.843 120.570 0.059 0.000 2.354 32 I HA 0.107 4.277 4.170 0.000 0.000 0.292 32 I C -0.204 175.898 176.117 -0.025 0.000 0.989 32 I CA -0.377 60.902 61.300 -0.035 0.000 1.188 32 I CB 1.556 39.416 38.000 -0.233 0.000 1.342 32 I HN 0.421 nan 8.210 nan 0.000 0.457 33 Q N 6.193 125.988 119.800 -0.009 0.000 2.340 33 Q HA 0.346 4.687 4.340 0.000 0.000 0.259 33 Q C 0.185 176.186 176.000 0.002 0.000 0.964 33 Q CA -0.475 55.331 55.803 0.006 0.000 0.900 33 Q CB 1.394 30.134 28.738 0.004 0.000 1.228 33 Q HN 0.748 nan 8.270 nan 0.000 0.449 34 L N 2.223 123.455 121.223 0.014 0.000 2.156 34 L HA 0.001 4.341 4.340 0.000 0.000 0.208 34 L C 1.099 177.962 176.870 -0.012 0.000 1.095 34 L CA 0.965 55.800 54.840 -0.010 0.000 0.770 34 L CB -0.234 41.793 42.059 -0.054 0.000 0.914 34 L HN 0.665 nan 8.230 nan 0.000 0.439 35 T N -3.788 110.786 114.554 0.033 0.000 2.930 35 T HA 0.287 4.637 4.350 0.000 0.000 0.290 35 T C -0.338 174.363 174.700 0.002 0.000 1.052 35 T CA -0.818 61.291 62.100 0.015 0.000 1.017 35 T CB 2.216 71.114 68.868 0.049 0.000 1.137 35 T HN -0.104 nan 8.240 nan 0.000 0.511 36 N N 1.460 120.144 118.700 -0.027 0.000 2.426 36 N HA 0.150 4.890 4.740 0.000 0.000 0.257 36 N C 0.571 176.041 175.510 -0.067 0.000 1.002 36 N CA -0.694 52.331 53.050 -0.042 0.000 0.942 36 N CB 0.900 39.360 38.487 -0.045 0.000 1.112 36 N HN 0.442 nan 8.380 nan 0.000 0.499 37 L N 3.152 124.330 121.223 -0.076 0.000 2.353 37 L HA -0.012 4.328 4.340 0.000 0.000 0.220 37 L C 1.333 178.102 176.870 -0.169 0.000 1.133 37 L CA 1.011 55.770 54.840 -0.135 0.000 0.798 37 L CB -0.727 41.272 42.059 -0.101 0.000 0.922 37 L HN 0.583 nan 8.230 nan 0.000 0.445 38 N N -0.739 117.903 118.700 -0.098 0.000 2.236 38 N HA 0.059 4.799 4.740 0.000 0.000 0.196 38 N C 0.224 175.698 175.510 -0.061 0.000 1.114 38 N CA 0.140 53.149 53.050 -0.069 0.000 0.859 38 N CB 0.860 39.329 38.487 -0.030 0.000 0.982 38 N HN 0.323 nan 8.380 nan 0.000 0.493 39 K N 0.866 121.220 120.400 -0.076 0.000 2.182 39 K HA 0.397 4.717 4.320 0.000 0.000 0.262 39 K C -0.414 176.146 176.600 -0.067 0.000 0.957 39 K CA -0.592 55.660 56.287 -0.058 0.000 0.842 39 K CB 2.784 35.254 32.500 -0.050 0.000 1.099 39 K HN -0.265 nan 8.250 nan 0.000 0.438 40 V N 3.334 123.221 119.914 -0.044 0.000 2.614 40 V HA -0.014 4.106 4.120 0.000 0.000 0.291 40 V C 0.499 176.568 176.094 -0.041 0.000 1.049 40 V CA 0.008 62.286 62.300 -0.037 0.000 1.038 40 V CB 0.347 32.161 31.823 -0.016 0.000 0.980 40 V HN 0.943 nan 8.190 nan 0.000 0.481 41 N N 1.878 120.551 118.700 -0.045 0.000 2.727 41 N HA -0.179 4.561 4.740 0.000 0.000 0.249 41 N C 0.320 175.797 175.510 -0.054 0.000 1.048 41 N CA 0.482 53.505 53.050 -0.046 0.000 0.714 41 N CB -0.413 38.053 38.487 -0.035 0.000 0.959 41 N HN 0.693 nan 8.380 nan 0.000 0.544 42 S N 0.080 115.744 115.700 -0.060 0.000 2.568 42 S HA 0.362 4.832 4.470 0.000 0.000 0.282 42 S C 0.046 174.601 174.600 -0.073 0.000 1.338 42 S CA -0.132 58.032 58.200 -0.061 0.000 1.045 42 S CB 0.800 63.964 63.200 -0.059 0.000 0.873 42 S HN 0.193 nan 8.310 nan 0.000 0.516 43 V N 3.114 122.983 119.914 -0.075 0.000 2.777 43 V HA 0.724 4.844 4.120 0.000 0.000 0.306 43 V C 0.291 176.337 176.094 -0.080 0.000 1.112 43 V CA -0.347 61.895 62.300 -0.097 0.000 0.917 43 V CB 1.883 33.643 31.823 -0.105 0.000 1.018 43 V HN 1.056 nan 8.190 nan 0.000 0.426 44 G N 4.002 112.750 108.800 -0.088 0.000 2.682 44 G HA2 0.820 4.780 3.960 0.000 0.000 0.300 44 G HA3 0.820 4.780 3.960 0.000 0.000 0.300 44 G C -1.327 173.547 174.900 -0.044 0.000 1.391 44 G CA -0.779 44.291 45.100 -0.048 0.000 0.990 44 G HN 0.576 nan 8.290 nan 0.000 0.501 45 R N 0.268 120.768 120.500 0.001 0.000 2.698 45 R HA 0.717 5.057 4.340 0.000 0.000 0.275 45 R C -1.836 174.484 176.300 0.033 0.000 1.001 45 R CA -0.920 55.200 56.100 0.034 0.000 0.896 45 R CB 2.870 33.197 30.300 0.044 0.000 1.218 45 R HN 0.433 nan 8.270 nan 0.000 0.462 46 V N 4.222 124.137 119.914 0.001 0.000 2.638 46 V HA 0.606 4.726 4.120 0.000 0.000 0.306 46 V C -1.260 174.747 176.094 -0.146 0.000 1.052 46 V CA -0.665 61.556 62.300 -0.131 0.000 0.885 46 V CB 1.883 33.596 31.823 -0.184 0.000 0.999 46 V HN 0.563 nan 8.190 nan 0.000 0.424 47 L N 5.309 126.422 121.223 -0.184 0.000 2.354 47 L HA 0.535 4.875 4.340 0.000 0.000 0.264 47 L C -1.278 175.564 176.870 -0.047 0.000 1.008 47 L CA -1.004 53.755 54.840 -0.135 0.000 0.819 47 L CB 2.168 44.136 42.059 -0.152 0.000 1.339 47 L HN 0.682 nan 8.230 nan 0.000 0.420 48 Y N 1.094 121.361 120.300 -0.054 0.000 2.436 48 Y HA 0.265 4.815 4.550 -0.000 0.000 0.336 48 Y C 0.998 176.798 175.900 -0.167 0.000 1.049 48 Y CA -0.150 57.855 58.100 -0.158 0.000 1.294 48 Y CB 1.542 39.824 38.460 -0.297 0.000 1.179 48 Y HN 0.716 nan 8.280 nan 0.000 0.520 49 A N 6.647 129.079 122.820 -0.647 0.000 1.917 49 A HA -0.208 4.112 4.320 0.000 0.000 0.219 49 A C 1.351 178.653 177.584 -0.471 0.000 1.182 49 A CA 1.355 53.096 52.037 -0.494 0.000 0.633 49 A CB -0.532 18.220 19.000 -0.414 0.000 0.819 49 A HN 0.801 nan 8.150 nan 0.000 0.448 50 M N 1.605 120.761 119.600 -0.739 0.000 2.162 50 M HA 0.231 4.711 4.480 0.000 0.000 0.356 50 M C -2.417 173.812 176.300 -0.118 0.000 1.303 50 M CA -2.214 52.873 55.300 -0.356 0.000 1.116 50 M CB 1.111 33.543 32.600 -0.280 0.000 1.632 50 M HN 0.053 nan 8.290 nan 0.000 0.469 51 P HA 0.164 nan 4.420 nan 0.000 0.276 51 P C -1.233 176.110 177.300 0.071 0.000 1.230 51 P CA -0.322 62.776 63.100 -0.004 0.000 0.776 51 P CB 0.866 32.539 31.700 -0.044 0.000 0.888 52 V N 4.479 124.474 119.914 0.134 0.000 2.472 52 V HA 0.335 4.455 4.120 0.000 0.000 0.290 52 V C 1.029 177.200 176.094 0.128 0.000 1.037 52 V CA -0.723 61.696 62.300 0.198 0.000 0.908 52 V CB 1.354 33.400 31.823 0.372 0.000 0.985 52 V HN 0.528 nan 8.190 nan 0.000 0.454 53 R N 4.521 125.082 120.500 0.100 0.000 2.248 53 R HA 0.305 4.645 4.340 0.000 0.000 0.337 53 R C 0.944 177.307 176.300 0.106 0.000 1.106 53 R CA -0.241 55.879 56.100 0.033 0.000 0.959 53 R CB 0.319 30.623 30.300 0.006 0.000 1.075 53 R HN 0.888 nan 8.270 nan 0.000 0.480 54 I N 2.342 122.986 120.570 0.124 0.000 3.059 54 I HA 0.236 4.406 4.170 0.000 0.000 0.270 54 I C 0.074 176.413 176.117 0.370 0.000 1.238 54 I CA -0.262 61.199 61.300 0.269 0.000 1.478 54 I CB -0.036 38.152 38.000 0.314 0.000 1.097 54 I HN 0.390 nan 8.210 nan 0.000 0.455 55 W N 0.462 121.823 121.300 0.102 0.000 3.248 55 W HA 0.630 5.290 4.660 0.000 0.000 0.311 55 W C -1.754 174.806 176.519 0.069 0.000 1.258 55 W CA -1.188 56.212 57.345 0.091 0.000 1.191 55 W CB 0.789 30.302 29.460 0.088 0.000 1.389 55 W HN -0.220 nan 8.180 nan 0.000 0.561 56 S N 1.066 116.997 115.700 0.385 0.000 2.449 56 S HA 0.344 4.814 4.470 0.000 0.000 0.310 56 S C 0.981 175.802 174.600 0.367 0.000 1.096 56 S CA 0.162 58.473 58.200 0.185 0.000 1.095 56 S CB 1.519 64.799 63.200 0.133 0.000 1.007 56 S HN 0.516 nan 8.310 nan 0.000 0.474 57 S N 4.518 120.333 115.700 0.192 0.000 2.428 57 S HA 0.009 4.479 4.470 0.000 0.000 0.230 57 S C 1.943 176.661 174.600 0.196 0.000 1.014 57 S CA 0.615 59.015 58.200 0.332 0.000 0.957 57 S CB -0.567 62.731 63.200 0.164 0.000 0.784 57 S HN 0.847 nan 8.310 nan 0.000 0.499 58 A N 2.633 125.525 122.820 0.121 0.000 1.841 58 A HA -0.047 4.273 4.320 0.000 0.000 0.214 58 A C 2.593 180.234 177.584 0.095 0.000 1.195 58 A CA 2.242 54.331 52.037 0.087 0.000 0.611 58 A CB -1.551 17.483 19.000 0.057 0.000 0.835 58 A HN 0.707 nan 8.150 nan 0.000 0.443 59 T N -4.835 109.783 114.554 0.108 0.000 2.976 59 T HA 0.397 4.747 4.350 0.000 0.000 0.257 59 T C 1.563 176.330 174.700 0.111 0.000 1.051 59 T CA 1.331 63.489 62.100 0.097 0.000 1.141 59 T CB -0.005 68.918 68.868 0.091 0.000 0.881 59 T HN 1.787 nan 8.240 nan 0.000 0.461 60 G N 1.479 110.379 108.800 0.166 0.000 2.176 60 G HA2 -0.214 3.746 3.960 0.000 0.000 0.232 60 G HA3 -0.214 3.746 3.960 0.000 0.000 0.232 60 G C -0.146 174.840 174.900 0.142 0.000 0.986 60 G CA -0.169 45.021 45.100 0.150 0.000 0.643 60 G HN 0.687 nan 8.290 nan 0.000 0.522 61 N N -0.338 118.462 118.700 0.166 0.000 2.508 61 N HA 0.481 5.221 4.740 0.000 0.000 0.264 61 N C -0.035 175.615 175.510 0.232 0.000 1.216 61 N CA 0.017 53.161 53.050 0.157 0.000 0.943 61 N CB 1.608 40.176 38.487 0.134 0.000 1.113 61 N HN 0.126 nan 8.380 nan 0.000 0.447 62 V N 0.729 120.768 119.914 0.208 0.000 2.815 62 V HA 0.668 4.788 4.120 0.000 0.000 0.314 62 V C 0.170 176.429 176.094 0.275 0.000 1.064 62 V CA -0.923 61.548 62.300 0.285 0.000 0.952 62 V CB 1.605 33.581 31.823 0.255 0.000 1.020 62 V HN 0.776 nan 8.190 nan 0.000 0.439 63 A N 2.336 125.355 122.820 0.332 0.000 2.271 63 A HA 0.791 5.111 4.320 0.000 0.000 0.288 63 A C 0.166 177.978 177.584 0.380 0.000 1.094 63 A CA -0.293 51.928 52.037 0.307 0.000 0.828 63 A CB 0.715 19.901 19.000 0.312 0.000 1.091 63 A HN 0.763 nan 8.150 nan 0.000 0.493 64 S N -0.490 115.373 115.700 0.273 0.000 2.537 64 S HA 0.804 5.274 4.470 0.000 0.000 0.301 64 S C -0.917 173.817 174.600 0.224 0.000 1.092 64 S CA -0.289 58.037 58.200 0.210 0.000 1.048 64 S CB 0.968 64.198 63.200 0.050 0.000 1.053 64 S HN 0.839 nan 8.310 nan 0.000 0.501 65 F N 0.654 120.651 119.950 0.079 0.000 2.631 65 F HA 0.858 5.385 4.527 -0.000 0.000 0.308 65 F C -1.696 174.012 175.800 -0.153 0.000 1.097 65 F CA -1.421 56.484 58.000 -0.159 0.000 0.952 65 F CB 0.965 39.784 39.000 -0.300 0.000 1.307 65 F HN 0.393 nan 8.300 nan 0.000 0.450 66 L N 2.302 123.478 121.223 -0.079 0.000 2.406 66 L HA 0.820 5.160 4.340 0.000 0.000 0.272 66 L C -1.046 175.757 176.870 -0.112 0.000 0.980 66 L CA 0.061 54.856 54.840 -0.075 0.000 0.831 66 L CB 1.811 43.801 42.059 -0.115 0.000 1.253 66 L HN 1.024 nan 8.230 nan 0.000 0.406 67 T N 2.875 117.473 114.554 0.073 0.000 2.933 67 T HA 0.843 5.193 4.350 0.000 0.000 0.305 67 T C -1.389 173.425 174.700 0.189 0.000 1.092 67 T CA -0.066 62.133 62.100 0.166 0.000 1.008 67 T CB 1.123 70.268 68.868 0.462 0.000 1.102 67 T HN 0.865 nan 8.240 nan 0.000 0.469 68 S N 3.179 119.023 115.700 0.240 0.000 2.541 68 S HA 0.927 5.397 4.470 0.000 0.000 0.280 68 S C -1.116 173.692 174.600 0.348 0.000 1.112 68 S CA -0.875 57.388 58.200 0.104 0.000 0.925 68 S CB 1.314 64.519 63.200 0.007 0.000 1.067 68 S HN 0.854 nan 8.310 nan 0.000 0.479 69 F N -1.218 118.861 119.950 0.216 0.000 2.686 69 F HA 0.906 5.432 4.527 -0.000 0.000 0.311 69 F C -0.787 175.065 175.800 0.087 0.000 1.128 69 F CA -0.955 57.188 58.000 0.240 0.000 0.946 69 F CB 1.221 40.382 39.000 0.269 0.000 1.336 69 F HN 0.749 nan 8.300 nan 0.000 0.457 70 S N 1.076 116.944 115.700 0.280 0.000 2.536 70 S HA 0.885 5.355 4.470 0.000 0.000 0.287 70 S C -1.241 173.438 174.600 0.133 0.000 1.101 70 S CA -0.622 57.608 58.200 0.049 0.000 0.950 70 S CB 1.827 65.019 63.200 -0.013 0.000 1.056 70 S HN 1.158 nan 8.310 nan 0.000 0.481 71 F N -0.620 119.339 119.950 0.015 0.000 2.664 71 F HA 0.906 5.433 4.527 -0.000 0.000 0.329 71 F C -0.616 175.187 175.800 0.005 0.000 1.090 71 F CA -1.055 56.931 58.000 -0.022 0.000 0.978 71 F CB 1.284 40.235 39.000 -0.083 0.000 1.378 71 F HN 0.781 nan 8.300 nan 0.000 0.495 72 E N 1.484 121.888 120.200 0.341 0.000 2.321 72 E HA 0.502 4.852 4.350 0.000 0.000 0.278 72 E C -2.025 174.719 176.600 0.240 0.000 0.902 72 E CA -0.871 55.657 56.400 0.213 0.000 0.758 72 E CB 2.112 31.868 29.700 0.093 0.000 1.213 72 E HN 0.834 nan 8.360 nan 0.000 0.426 73 M N 3.678 123.402 119.600 0.206 0.000 2.259 73 M HA 0.414 4.894 4.480 0.000 0.000 0.304 73 M C -0.879 175.438 176.300 0.029 0.000 1.019 73 M CA -0.682 54.674 55.300 0.093 0.000 0.922 73 M CB 2.232 34.917 32.600 0.142 0.000 1.600 73 M HN 0.313 nan 8.290 nan 0.000 0.433 74 K N 1.662 122.045 120.400 -0.028 0.000 2.422 74 K HA 0.409 4.729 4.320 0.000 0.000 0.251 74 K C -1.479 175.099 176.600 -0.036 0.000 0.933 74 K CA -0.726 55.550 56.287 -0.019 0.000 0.798 74 K CB 1.772 34.268 32.500 -0.006 0.000 1.238 74 K HN 0.485 nan 8.250 nan 0.000 0.428 75 D N 3.253 123.646 120.400 -0.011 0.000 2.341 75 D HA 0.218 4.858 4.640 0.000 0.000 0.245 75 D C 0.137 176.448 176.300 0.019 0.000 1.106 75 D CA 0.025 54.028 54.000 0.005 0.000 0.905 75 D CB 0.656 41.466 40.800 0.017 0.000 1.202 75 D HN 0.497 nan 8.370 nan 0.000 0.426 76 I N -2.386 118.212 120.570 0.048 0.000 2.797 76 I HA 0.523 4.693 4.170 0.000 0.000 0.307 76 I C 0.040 176.225 176.117 0.112 0.000 1.033 76 I CA -1.371 59.976 61.300 0.079 0.000 1.071 76 I CB 1.649 39.706 38.000 0.095 0.000 1.255 76 I HN -0.081 nan 8.210 nan 0.000 0.445 77 K N 2.796 123.252 120.400 0.093 0.000 2.436 77 K HA 0.034 4.354 4.320 0.000 0.000 0.275 77 K C 0.176 176.780 176.600 0.006 0.000 0.999 77 K CA 0.890 57.205 56.287 0.047 0.000 0.980 77 K CB 0.151 32.666 32.500 0.025 0.000 0.919 77 K HN 0.869 nan 8.250 nan 0.000 0.484 78 D N 0.318 120.672 120.400 -0.075 0.000 2.614 78 D HA -0.270 4.370 4.640 0.000 0.000 0.182 78 D C -0.497 175.623 176.300 -0.301 0.000 1.067 78 D CA 1.648 55.513 54.000 -0.226 0.000 1.053 78 D CB -0.979 39.595 40.800 -0.376 0.000 1.117 78 D HN 0.434 nan 8.370 nan 0.000 0.438 79 Y N 1.144 121.446 120.300 0.003 0.000 2.387 79 Y HA 0.411 4.961 4.550 0.000 0.000 0.330 79 Y C 0.707 176.615 175.900 0.012 0.000 1.133 79 Y CA -0.849 57.253 58.100 0.004 0.000 1.152 79 Y CB 0.868 39.327 38.460 -0.002 0.000 1.215 79 Y HN -0.310 nan 8.280 nan 0.000 0.466 80 D N 4.121 124.634 120.400 0.188 0.000 2.390 80 D HA 0.160 4.800 4.640 0.000 0.000 0.249 80 D C -2.537 173.841 176.300 0.130 0.000 1.144 80 D CA -1.522 52.561 54.000 0.138 0.000 0.880 80 D CB 0.729 41.607 40.800 0.130 0.000 1.182 80 D HN 0.159 nan 8.370 nan 0.000 0.451 81 P HA 0.281 nan 4.420 nan 0.000 0.268 81 P C -1.179 176.200 177.300 0.131 0.000 1.282 81 P CA 0.117 63.270 63.100 0.088 0.000 0.880 81 P CB 0.610 32.352 31.700 0.071 0.000 0.971 82 A N 3.134 126.022 122.820 0.113 0.000 2.610 82 A HA 0.500 4.820 4.320 0.000 0.000 0.291 82 A C -0.320 177.383 177.584 0.197 0.000 1.086 82 A CA -0.462 51.666 52.037 0.153 0.000 0.677 82 A CB 0.999 20.020 19.000 0.034 0.000 1.278 82 A HN 0.281 nan 8.150 nan 0.000 0.414 83 D N -0.649 119.883 120.400 0.221 0.000 2.454 83 D HA 0.449 5.089 4.640 0.000 0.000 0.214 83 D C 0.696 177.120 176.300 0.207 0.000 1.088 83 D CA 1.500 55.606 54.000 0.177 0.000 0.855 83 D CB 0.994 41.843 40.800 0.082 0.000 1.025 83 D HN 1.292 nan 8.370 nan 0.000 0.502 84 G N -0.147 108.806 108.800 0.254 0.000 2.359 84 G HA2 0.101 4.061 3.960 0.000 0.000 0.303 84 G HA3 0.101 4.061 3.960 0.000 0.000 0.303 84 G C -1.617 173.269 174.900 -0.022 0.000 1.293 84 G CA -0.996 44.218 45.100 0.191 0.000 0.964 84 G HN 0.018 nan 8.290 nan 0.000 0.531 85 I N 0.194 120.775 120.570 0.018 0.000 2.740 85 I HA 0.757 4.927 4.170 0.000 0.000 0.303 85 I C -0.396 175.777 176.117 0.095 0.000 1.044 85 I CA -1.057 60.211 61.300 -0.054 0.000 1.064 85 I CB 2.281 40.143 38.000 -0.229 0.000 1.249 85 I HN 0.647 nan 8.210 nan 0.000 0.433 86 I N 4.436 125.066 120.570 0.101 0.000 2.571 86 I HA 0.355 4.525 4.170 0.000 0.000 0.289 86 I C -1.669 174.618 176.117 0.283 0.000 1.115 86 I CA -0.612 60.786 61.300 0.163 0.000 1.045 86 I CB 2.009 39.998 38.000 -0.017 0.000 1.238 86 I HN 0.477 nan 8.210 nan 0.000 0.424 87 F N 9.986 130.042 119.950 0.176 0.000 2.404 87 F HA 0.593 5.120 4.527 -0.000 0.000 0.358 87 F C -1.158 174.674 175.800 0.053 0.000 1.120 87 F CA -0.668 57.289 58.000 -0.072 0.000 1.144 87 F CB 0.559 39.531 39.000 -0.046 0.000 1.133 87 F HN 0.315 nan 8.300 nan 0.000 0.495 88 F N 5.367 124.848 119.950 -0.782 0.000 2.631 88 F HA 0.852 5.379 4.527 0.000 0.000 0.328 88 F C -1.670 173.699 175.800 -0.717 0.000 1.067 88 F CA -2.194 55.456 58.000 -0.584 0.000 0.969 88 F CB 1.026 39.812 39.000 -0.358 0.000 1.332 88 F HN 0.210 nan 8.300 nan 0.000 0.490 89 I N 1.825 122.131 120.570 -0.441 0.000 2.499 89 I HA 0.776 4.946 4.170 0.000 0.000 0.288 89 I C -0.555 175.393 176.117 -0.281 0.000 1.048 89 I CA -0.835 60.065 61.300 -0.667 0.000 1.062 89 I CB 1.557 39.169 38.000 -0.648 0.000 1.238 89 I HN 1.032 nan 8.210 nan 0.000 0.426 90 A N 6.708 129.340 122.820 -0.314 0.000 2.583 90 A HA 0.911 5.231 4.320 0.000 0.000 0.289 90 A C -2.973 174.471 177.584 -0.232 0.000 1.151 90 A CA -1.728 50.206 52.037 -0.173 0.000 0.695 90 A CB 1.528 20.569 19.000 0.068 0.000 1.290 90 A HN 0.372 nan 8.150 nan 0.000 0.419 91 P HA 0.075 nan 4.420 nan 0.000 0.268 91 P C 0.480 177.717 177.300 -0.105 0.000 1.208 91 P CA 0.316 63.329 63.100 -0.145 0.000 0.777 91 P CB 0.387 32.039 31.700 -0.080 0.000 0.875 92 E N 1.322 121.467 120.200 -0.092 0.000 2.267 92 E HA -0.242 4.108 4.350 0.000 0.000 0.197 92 E C 0.360 176.924 176.600 -0.061 0.000 0.998 92 E CA 1.461 57.811 56.400 -0.082 0.000 0.830 92 E CB -0.662 28.992 29.700 -0.076 0.000 0.751 92 E HN 0.484 nan 8.360 nan 0.000 0.491 93 D N 0.639 121.014 120.400 -0.041 0.000 2.325 93 D HA -0.028 4.612 4.640 0.000 0.000 0.225 93 D C 0.243 176.531 176.300 -0.020 0.000 1.096 93 D CA -0.082 53.902 54.000 -0.027 0.000 0.844 93 D CB 0.097 40.889 40.800 -0.014 0.000 0.925 93 D HN -0.050 nan 8.370 nan 0.000 0.513 94 T N 0.586 115.126 114.554 -0.022 0.000 2.908 94 T HA 0.055 4.405 4.350 0.000 0.000 0.301 94 T C -0.390 174.303 174.700 -0.012 0.000 1.019 94 T CA 0.197 62.293 62.100 -0.007 0.000 1.152 94 T CB 0.306 69.189 68.868 0.026 0.000 0.966 94 T HN 0.079 nan 8.240 nan 0.000 0.540 95 Q N 3.166 122.951 119.800 -0.025 0.000 2.456 95 Q HA 0.424 4.764 4.340 0.000 0.000 0.283 95 Q C -0.184 175.775 176.000 -0.068 0.000 1.084 95 Q CA -0.809 54.972 55.803 -0.037 0.000 0.801 95 Q CB 1.961 30.681 28.738 -0.029 0.000 1.434 95 Q HN 0.717 nan 8.270 nan 0.000 0.419 96 I N 2.768 123.293 120.570 -0.077 0.000 2.683 96 I HA 0.008 4.178 4.170 0.000 0.000 0.286 96 I C -1.816 174.247 176.117 -0.089 0.000 1.175 96 I CA -1.188 60.046 61.300 -0.109 0.000 1.429 96 I CB -0.064 37.880 38.000 -0.092 0.000 1.371 96 I HN 0.182 nan 8.210 nan 0.000 0.569 97 P HA -0.027 nan 4.420 nan 0.000 0.263 97 P C -0.531 176.737 177.300 -0.053 0.000 1.175 97 P CA -0.073 62.983 63.100 -0.073 0.000 0.761 97 P CB 0.470 32.119 31.700 -0.085 0.000 0.794 98 A N 3.601 126.400 122.820 -0.035 0.000 2.524 98 A HA 0.434 4.754 4.320 0.000 0.000 0.250 98 A C 1.417 178.986 177.584 -0.024 0.000 1.078 98 A CA 0.481 52.501 52.037 -0.027 0.000 0.761 98 A CB -1.119 17.870 19.000 -0.018 0.000 1.012 98 A HN 0.908 nan 8.150 nan 0.000 0.500 99 G N 1.993 110.778 108.800 -0.024 0.000 2.246 99 G HA2 -0.162 3.798 3.960 0.000 0.000 0.273 99 G HA3 -0.162 3.798 3.960 0.000 0.000 0.273 99 G C 0.443 175.329 174.900 -0.023 0.000 1.055 99 G CA 0.570 45.658 45.100 -0.020 0.000 0.851 99 G HN 1.716 nan 8.290 nan 0.000 0.500 100 S N -0.512 115.166 115.700 -0.036 0.000 2.537 100 S HA 0.347 4.817 4.470 0.000 0.000 0.286 100 S C 1.875 176.454 174.600 -0.035 0.000 1.299 100 S CA 0.061 58.234 58.200 -0.045 0.000 1.067 100 S CB 0.022 63.178 63.200 -0.073 0.000 0.864 100 S HN 1.095 nan 8.310 nan 0.000 0.494 101 I N 3.080 123.637 120.570 -0.022 0.000 3.735 101 I HA 0.361 4.531 4.170 0.000 0.000 0.310 101 I C 1.275 177.379 176.117 -0.023 0.000 1.270 101 I CA 0.017 61.310 61.300 -0.012 0.000 1.207 101 I CB -1.277 36.730 38.000 0.012 0.000 1.013 101 I HN 0.840 nan 8.210 nan 0.000 0.452 102 G N 2.006 110.779 108.800 -0.045 0.000 2.622 102 G HA2 -0.237 3.723 3.960 0.000 0.000 0.307 102 G HA3 -0.237 3.723 3.960 0.000 0.000 0.307 102 G C 0.812 175.688 174.900 -0.040 0.000 1.226 102 G CA 0.643 45.706 45.100 -0.062 0.000 0.997 102 G HN 1.381 nan 8.290 nan 0.000 0.551 103 G N -0.808 107.970 108.800 -0.036 0.000 2.627 103 G HA2 0.134 4.094 3.960 0.000 0.000 0.312 103 G HA3 0.134 4.094 3.960 0.000 0.000 0.312 103 G C 1.860 176.776 174.900 0.026 0.000 1.299 103 G CA 2.261 47.352 45.100 -0.016 0.000 0.989 103 G HN 2.461 nan 8.290 nan 0.000 0.547 104 G N -0.441 108.437 108.800 0.131 0.000 2.740 104 G HA2 0.218 4.178 3.960 0.000 0.000 0.208 104 G HA3 0.218 4.178 3.960 0.000 0.000 0.208 104 G C 1.612 176.528 174.900 0.027 0.000 1.148 104 G CA 2.098 47.332 45.100 0.223 0.000 0.795 104 G HN 1.798 nan 8.290 nan 0.000 0.526 105 T N -1.891 112.631 114.554 -0.054 0.000 3.081 105 T HA 0.204 4.554 4.350 0.000 0.000 0.250 105 T C 1.541 176.097 174.700 -0.240 0.000 1.100 105 T CA 0.141 62.115 62.100 -0.210 0.000 1.038 105 T CB -0.188 68.595 68.868 -0.142 0.000 0.962 105 T HN 0.392 nan 8.240 nan 0.000 0.516 106 L N 0.446 121.559 121.223 -0.183 0.000 4.367 106 L HA -0.247 4.093 4.340 0.000 0.000 0.424 106 L C 1.477 178.161 176.870 -0.310 0.000 1.152 106 L CA 0.493 55.199 54.840 -0.225 0.000 0.974 106 L CB -2.379 39.549 42.059 -0.219 0.000 2.012 106 L HN 0.678 nan 8.230 nan 0.000 0.922 107 G N -0.999 107.630 108.800 -0.284 0.000 2.155 107 G HA2 -0.283 3.677 3.960 0.000 0.000 0.257 107 G HA3 -0.283 3.677 3.960 0.000 0.000 0.257 107 G C 0.528 175.159 174.900 -0.449 0.000 0.983 107 G CA 0.724 45.639 45.100 -0.308 0.000 0.676 107 G HN 1.069 nan 8.290 nan 0.000 0.528 108 V N -2.877 116.703 119.914 -0.557 0.000 3.548 108 V HA 0.649 4.769 4.120 0.000 0.000 0.279 108 V C 0.882 176.660 176.094 -0.527 0.000 1.446 108 V CA 1.221 63.049 62.300 -0.787 0.000 1.023 108 V CB 0.334 31.292 31.823 -1.441 0.000 0.820 108 V HN 1.403 nan 8.190 nan 0.000 0.438 109 S N 1.084 116.590 115.700 -0.324 0.000 2.709 109 S HA 0.691 5.161 4.470 0.000 0.000 0.302 109 S C -0.625 173.923 174.600 -0.086 0.000 1.127 109 S CA -0.069 58.058 58.200 -0.121 0.000 0.905 109 S CB 2.198 65.354 63.200 -0.073 0.000 1.151 109 S HN 0.529 nan 8.310 nan 0.000 0.510 110 D N 0.154 120.541 120.400 -0.022 0.000 2.469 110 D HA 0.286 4.926 4.640 0.000 0.000 0.278 110 D C 1.148 177.470 176.300 0.038 0.000 1.231 110 D CA -0.321 53.680 54.000 0.001 0.000 1.075 110 D CB -0.917 39.894 40.800 0.019 0.000 1.121 110 D HN 0.439 nan 8.370 nan 0.000 0.571 111 T N -0.856 113.738 114.554 0.067 0.000 2.833 111 T HA -0.094 4.256 4.350 0.000 0.000 0.269 111 T C 1.380 176.211 174.700 0.219 0.000 1.054 111 T CA 0.974 63.151 62.100 0.127 0.000 1.135 111 T CB -0.099 68.816 68.868 0.078 0.000 0.869 111 T HN 0.302 nan 8.240 nan 0.000 0.466 112 K N 0.478 120.977 120.400 0.165 0.000 2.432 112 K HA 0.192 4.512 4.320 0.000 0.000 0.196 112 K C 1.694 178.463 176.600 0.280 0.000 1.038 112 K CA 0.650 57.058 56.287 0.202 0.000 0.986 112 K CB -0.248 32.317 32.500 0.109 0.000 0.782 112 K HN 0.501 nan 8.250 nan 0.000 0.485 113 G N 0.712 109.593 108.800 0.136 0.000 2.141 113 G HA2 -0.235 3.726 3.960 0.000 0.000 0.231 113 G HA3 -0.235 3.726 3.960 0.000 0.000 0.231 113 G C 0.164 175.056 174.900 -0.014 0.000 0.984 113 G CA 0.182 45.204 45.100 -0.129 0.000 0.660 113 G HN 0.542 nan 8.290 nan 0.000 0.525 114 A N -0.545 122.301 122.820 0.043 0.000 2.295 114 A HA 1.054 5.374 4.320 0.000 0.000 0.318 114 A C 0.740 178.392 177.584 0.114 0.000 1.134 114 A CA 0.530 52.603 52.037 0.059 0.000 0.827 114 A CB 1.673 20.695 19.000 0.037 0.000 1.136 114 A HN 2.059 nan 8.150 nan 0.000 0.493 115 G N -0.638 108.256 108.800 0.157 0.000 2.488 115 G HA2 0.462 4.422 3.960 0.000 0.000 0.301 115 G HA3 0.462 4.422 3.960 0.000 0.000 0.301 115 G C -1.615 173.430 174.900 0.242 0.000 1.339 115 G CA -0.628 44.633 45.100 0.267 0.000 0.803 115 G HN 0.981 nan 8.290 nan 0.000 0.482 116 H N -0.148 119.040 119.070 0.196 0.000 2.725 116 H HA 0.627 5.183 4.556 0.000 0.000 0.283 116 H C -0.869 174.583 175.328 0.208 0.000 1.110 116 H CA -0.816 55.276 56.048 0.074 0.000 1.289 116 H CB 0.369 30.158 29.762 0.044 0.000 1.400 116 H HN 0.614 nan 8.280 nan 0.000 0.493 117 F N 1.859 121.798 119.950 -0.019 0.000 2.878 117 F HA 0.482 5.009 4.527 -0.000 0.000 0.322 117 F C -2.558 173.215 175.800 -0.046 0.000 1.154 117 F CA -1.045 56.897 58.000 -0.098 0.000 0.896 117 F CB 0.551 39.504 39.000 -0.078 0.000 1.313 117 F HN 0.014 nan 8.300 nan 0.000 0.451 118 V N 0.980 120.942 119.914 0.081 0.000 2.760 118 V HA 0.973 5.093 4.120 0.000 0.000 0.309 118 V C -0.121 176.097 176.094 0.207 0.000 1.077 118 V CA 0.031 62.344 62.300 0.023 0.000 0.910 118 V CB 1.265 33.080 31.823 -0.014 0.000 1.008 118 V HN 1.460 nan 8.190 nan 0.000 0.424 119 G N 2.240 111.186 108.800 0.243 0.000 2.559 119 G HA2 0.619 4.579 3.960 0.000 0.000 0.291 119 G HA3 0.619 4.579 3.960 0.000 0.000 0.291 119 G C -2.051 172.983 174.900 0.223 0.000 1.424 119 G CA -0.503 44.743 45.100 0.243 0.000 0.786 119 G HN 0.566 nan 8.290 nan 0.000 0.485 120 V N 1.095 121.159 119.914 0.249 0.000 2.378 120 V HA 0.490 4.610 4.120 0.000 0.000 0.288 120 V C -0.146 175.893 176.094 -0.092 0.000 1.016 120 V CA -0.716 61.642 62.300 0.097 0.000 0.840 120 V CB 1.011 32.958 31.823 0.207 0.000 0.994 120 V HN 0.933 nan 8.190 nan 0.000 0.431 121 E N 3.885 123.941 120.200 -0.240 0.000 2.214 121 E HA 0.647 4.997 4.350 0.000 0.000 0.274 121 E C -1.503 174.730 176.600 -0.612 0.000 0.977 121 E CA -0.705 55.533 56.400 -0.271 0.000 0.827 121 E CB 1.645 31.296 29.700 -0.081 0.000 1.130 121 E HN 0.446 nan 8.360 nan 0.000 0.394 122 F N 1.607 121.504 119.950 -0.088 0.000 2.371 122 F HA 0.212 4.739 4.527 -0.000 0.000 0.343 122 F C -0.130 175.680 175.800 0.017 0.000 1.150 122 F CA -0.938 56.977 58.000 -0.141 0.000 1.220 122 F CB 0.832 39.676 39.000 -0.260 0.000 1.475 122 F HN 0.448 nan 8.300 nan 0.000 0.521 123 D N 1.538 121.921 120.400 -0.029 0.000 2.317 123 D HA 0.081 4.721 4.640 0.000 0.000 0.252 123 D C 1.011 177.334 176.300 0.039 0.000 1.174 123 D CA 0.277 54.225 54.000 -0.087 0.000 0.866 123 D CB 1.365 41.897 40.800 -0.446 0.000 1.127 123 D HN 0.500 nan 8.370 nan 0.000 0.467 124 T N 1.158 115.825 114.554 0.188 0.000 3.176 124 T HA 0.171 4.521 4.350 0.000 0.000 0.263 124 T C -0.080 174.775 174.700 0.259 0.000 1.021 124 T CA -0.484 61.747 62.100 0.219 0.000 0.905 124 T CB -0.325 68.679 68.868 0.225 0.000 1.057 124 T HN 0.339 nan 8.240 nan 0.000 0.558 125 Y N 0.736 121.120 120.300 0.139 0.000 2.442 125 Y HA 0.537 5.087 4.550 -0.000 0.000 0.330 125 Y C -0.784 175.231 175.900 0.192 0.000 1.100 125 Y CA -1.211 56.977 58.100 0.146 0.000 1.034 125 Y CB 2.102 40.637 38.460 0.125 0.000 1.285 125 Y HN 0.029 nan 8.280 nan 0.000 0.440 126 S N 4.814 120.227 115.700 -0.478 0.000 2.494 126 S HA 0.280 4.750 4.470 0.000 0.000 0.312 126 S C -0.975 173.560 174.600 -0.108 0.000 1.121 126 S CA -0.394 57.691 58.200 -0.190 0.000 1.068 126 S CB -0.967 62.117 63.200 -0.194 0.000 1.141 126 S HN 0.659 nan 8.310 nan 0.000 0.527 127 N N 2.947 121.770 118.700 0.205 0.000 2.469 127 N HA 0.147 4.887 4.740 0.000 0.000 0.239 127 N C 1.143 176.705 175.510 0.086 0.000 1.053 127 N CA -0.334 52.858 53.050 0.236 0.000 0.937 127 N CB 1.371 40.079 38.487 0.368 0.000 1.163 127 N HN 0.577 nan 8.380 nan 0.000 0.509 128 S N 1.580 117.291 115.700 0.019 0.000 2.399 128 S HA -0.249 4.221 4.470 0.000 0.000 0.231 128 S C 1.596 176.158 174.600 -0.063 0.000 1.022 128 S CA 0.840 59.031 58.200 -0.015 0.000 0.983 128 S CB -0.219 62.971 63.200 -0.017 0.000 0.803 128 S HN 0.725 nan 8.310 nan 0.000 0.480 129 E N 0.714 120.805 120.200 -0.183 0.000 2.333 129 E HA -0.186 4.164 4.350 0.000 0.000 0.198 129 E C 0.481 176.892 176.600 -0.314 0.000 1.007 129 E CA 1.012 57.223 56.400 -0.315 0.000 0.845 129 E CB -0.481 28.914 29.700 -0.509 0.000 0.766 129 E HN 0.741 nan 8.360 nan 0.000 0.507 130 Y N 0.788 121.125 120.300 0.061 0.000 2.584 130 Y HA 0.286 4.836 4.550 0.000 0.000 0.254 130 Y C 0.083 176.012 175.900 0.047 0.000 1.177 130 Y CA -0.972 57.164 58.100 0.060 0.000 1.216 130 Y CB 0.004 38.514 38.460 0.083 0.000 1.172 130 Y HN -0.088 nan 8.280 nan 0.000 0.529 131 N N 0.890 119.661 118.700 0.119 0.000 2.754 131 N HA -0.195 4.545 4.740 0.000 0.000 0.248 131 N C -1.056 174.482 175.510 0.047 0.000 1.093 131 N CA 0.912 54.001 53.050 0.064 0.000 0.699 131 N CB -1.006 37.515 38.487 0.055 0.000 1.016 131 N HN 0.340 nan 8.380 nan 0.000 0.552 132 D N 0.746 121.189 120.400 0.072 0.000 2.414 132 D HA 0.239 4.879 4.640 0.000 0.000 0.242 132 D C -1.787 174.454 176.300 -0.098 0.000 1.129 132 D CA -0.764 53.246 54.000 0.016 0.000 0.885 132 D CB 0.544 41.436 40.800 0.154 0.000 1.198 132 D HN 0.123 nan 8.370 nan 0.000 0.437 133 P HA 0.115 nan 4.420 nan 0.000 0.272 133 P C -1.862 175.380 177.300 -0.098 0.000 1.230 133 P CA -0.910 62.066 63.100 -0.206 0.000 0.788 133 P CB 0.266 31.768 31.700 -0.330 0.000 0.949 134 P HA -0.057 nan 4.420 nan 0.000 0.239 134 P C 0.010 177.318 177.300 0.013 0.000 1.184 134 P CA 1.092 64.179 63.100 -0.022 0.000 0.760 134 P CB -0.039 31.651 31.700 -0.017 0.000 0.884 135 T N -4.089 110.506 114.554 0.069 0.000 2.864 135 T HA 0.382 4.732 4.350 0.000 0.000 0.289 135 T C -0.439 174.438 174.700 0.295 0.000 1.082 135 T CA -0.881 61.295 62.100 0.127 0.000 1.009 135 T CB 0.929 69.863 68.868 0.110 0.000 1.234 135 T HN -0.303 nan 8.240 nan 0.000 0.526 136 D N 1.843 122.388 120.400 0.242 0.000 2.419 136 D HA 0.330 4.970 4.640 0.000 0.000 0.236 136 D C 0.352 176.939 176.300 0.478 0.000 1.165 136 D CA 0.768 54.947 54.000 0.298 0.000 0.882 136 D CB 0.145 41.035 40.800 0.150 0.000 1.201 136 D HN 0.832 nan 8.370 nan 0.000 0.443 137 H N -2.801 116.523 119.070 0.423 0.000 2.987 137 H HA 0.486 5.042 4.556 0.000 0.000 0.316 137 H C -1.642 173.822 175.328 0.226 0.000 1.380 137 H CA -0.943 55.312 56.048 0.345 0.000 1.160 137 H CB -0.051 29.822 29.762 0.185 0.000 1.865 137 H HN 0.107 nan 8.280 nan 0.000 0.521 138 V N 0.403 120.396 119.914 0.132 0.000 2.581 138 V HA 0.740 4.860 4.120 0.000 0.000 0.303 138 V C 0.476 176.558 176.094 -0.020 0.000 1.041 138 V CA 0.128 62.312 62.300 -0.193 0.000 0.907 138 V CB 1.510 33.146 31.823 -0.313 0.000 0.994 138 V HN 1.085 nan 8.190 nan 0.000 0.442 139 G N 3.508 112.259 108.800 -0.081 0.000 2.718 139 G HA2 0.647 4.607 3.960 0.000 0.000 0.295 139 G HA3 0.647 4.607 3.960 0.000 0.000 0.295 139 G C -1.574 173.326 174.900 0.000 0.000 1.421 139 G CA -0.618 44.499 45.100 0.028 0.000 0.902 139 G HN 0.380 nan 8.290 nan 0.000 0.501 140 I N 1.845 122.436 120.570 0.036 0.000 2.315 140 I HA 0.317 4.487 4.170 0.000 0.000 0.291 140 I C -0.866 175.284 176.117 0.055 0.000 1.006 140 I CA -0.834 60.499 61.300 0.056 0.000 1.265 140 I CB 1.285 39.323 38.000 0.063 0.000 1.387 140 I HN 0.280 nan 8.210 nan 0.000 0.475 141 D N 6.236 126.680 120.400 0.073 0.000 2.308 141 D HA 0.388 5.028 4.640 0.000 0.000 0.242 141 D C -0.422 175.825 176.300 -0.088 0.000 1.059 141 D CA -0.201 53.824 54.000 0.042 0.000 0.830 141 D CB 2.733 43.651 40.800 0.196 0.000 1.161 141 D HN 0.065 nan 8.370 nan 0.000 0.494 142 V N 3.927 123.737 119.914 -0.173 0.000 2.325 142 V HA 0.189 4.309 4.120 0.000 0.000 0.280 142 V C 0.228 176.090 176.094 -0.385 0.000 1.016 142 V CA -0.848 61.303 62.300 -0.247 0.000 0.818 142 V CB 0.735 32.493 31.823 -0.110 0.000 1.019 142 V HN 0.539 nan 8.190 nan 0.000 0.434 143 N N 2.103 120.361 118.700 -0.738 0.000 2.693 143 N HA -0.189 4.551 4.740 0.000 0.000 0.249 143 N C -0.019 175.214 175.510 -0.461 0.000 1.119 143 N CA 1.599 54.248 53.050 -0.668 0.000 0.717 143 N CB -0.639 37.699 38.487 -0.249 0.000 1.071 143 N HN 0.886 nan 8.380 nan 0.000 0.555 144 S N -1.851 113.560 115.700 -0.482 0.000 2.608 144 S HA 0.324 4.794 4.470 0.000 0.000 0.285 144 S C 0.395 175.038 174.600 0.073 0.000 1.108 144 S CA -0.211 57.948 58.200 -0.069 0.000 0.858 144 S CB 0.801 63.969 63.200 -0.054 0.000 1.077 144 S HN 0.346 nan 8.310 nan 0.000 0.450 145 V N 0.163 120.120 119.914 0.071 0.000 3.646 145 V HA 0.387 4.507 4.120 0.000 0.000 0.277 145 V C 0.525 176.634 176.094 0.024 0.000 1.274 145 V CA 0.786 63.094 62.300 0.013 0.000 1.164 145 V CB -0.438 31.262 31.823 -0.206 0.000 0.926 145 V HN 0.736 nan 8.190 nan 0.000 0.442 146 D N 1.997 122.424 120.400 0.046 0.000 2.494 146 D HA 0.211 4.851 4.640 0.000 0.000 0.217 146 D C 0.198 176.533 176.300 0.057 0.000 1.153 146 D CA 0.196 54.249 54.000 0.090 0.000 0.954 146 D CB 0.601 41.459 40.800 0.097 0.000 1.034 146 D HN 0.414 nan 8.370 nan 0.000 0.518 147 S N 1.573 117.316 115.700 0.071 0.000 2.573 147 S HA -0.046 4.424 4.470 0.000 0.000 0.297 147 S C 1.898 176.518 174.600 0.034 0.000 1.280 147 S CA -0.604 57.630 58.200 0.058 0.000 1.061 147 S CB 1.464 64.714 63.200 0.083 0.000 0.812 147 S HN 0.342 nan 8.310 nan 0.000 0.500 148 V N 2.813 122.741 119.914 0.023 0.000 2.515 148 V HA -0.007 4.113 4.120 0.000 0.000 0.250 148 V C 1.009 177.116 176.094 0.021 0.000 1.058 148 V CA 1.562 63.871 62.300 0.015 0.000 1.064 148 V CB -0.488 31.341 31.823 0.010 0.000 0.675 148 V HN 0.798 nan 8.190 nan 0.000 0.461 149 K N -0.179 120.238 120.400 0.029 0.000 2.557 149 K HA 0.460 4.780 4.320 0.000 0.000 0.261 149 K C -1.054 175.570 176.600 0.041 0.000 0.932 149 K CA -0.251 56.053 56.287 0.029 0.000 0.829 149 K CB 2.285 34.803 32.500 0.029 0.000 1.358 149 K HN 0.237 nan 8.250 nan 0.000 0.430 150 T N -1.188 113.389 114.554 0.038 0.000 2.883 150 T HA 0.669 5.019 4.350 0.000 0.000 0.296 150 T C -1.339 173.402 174.700 0.068 0.000 1.117 150 T CA -0.813 61.325 62.100 0.064 0.000 1.006 150 T CB 1.777 70.665 68.868 0.033 0.000 1.191 150 T HN 0.321 nan 8.240 nan 0.000 0.508 151 V N 1.650 121.631 119.914 0.112 0.000 2.808 151 V HA 0.636 4.756 4.120 0.000 0.000 0.308 151 V C -2.905 173.311 176.094 0.203 0.000 1.099 151 V CA -2.401 59.972 62.300 0.121 0.000 0.920 151 V CB 2.273 34.154 31.823 0.098 0.000 1.014 151 V HN 0.869 nan 8.190 nan 0.000 0.425 152 P HA 0.244 nan 4.420 nan 0.000 0.269 152 P C -1.529 175.990 177.300 0.365 0.000 1.209 152 P CA 0.446 63.694 63.100 0.248 0.000 0.776 152 P CB 0.348 32.144 31.700 0.160 0.000 0.876 153 W N 2.761 124.148 121.300 0.146 0.000 2.961 153 W HA 0.540 5.200 4.660 0.000 0.000 0.368 153 W C -1.874 174.723 176.519 0.130 0.000 1.213 153 W CA -0.425 57.007 57.345 0.145 0.000 1.173 153 W CB 1.250 30.822 29.460 0.186 0.000 1.487 153 W HN 0.192 nan 8.180 nan 0.000 0.585 154 N N 1.562 119.824 118.700 -0.729 0.000 2.500 154 N HA 0.322 5.062 4.740 0.000 0.000 0.291 154 N C -1.981 172.837 175.510 -1.154 0.000 1.092 154 N CA -0.274 52.381 53.050 -0.658 0.000 0.890 154 N CB 2.116 40.415 38.487 -0.313 0.000 1.466 154 N HN 0.321 nan 8.380 nan 0.000 0.507 155 S N 2.696 117.858 115.700 -0.897 0.000 2.439 155 S HA 0.431 4.901 4.470 0.000 0.000 0.282 155 S C -0.633 173.783 174.600 -0.308 0.000 1.170 155 S CA -0.454 57.319 58.200 -0.713 0.000 1.054 155 S CB 0.039 63.033 63.200 -0.343 0.000 0.956 155 S HN 0.336 nan 8.310 nan 0.000 0.490 156 V N 5.407 125.190 119.914 -0.219 0.000 2.350 156 V HA 0.327 4.447 4.120 0.000 0.000 0.276 156 V C 0.630 176.696 176.094 -0.047 0.000 1.028 156 V CA -0.716 61.518 62.300 -0.111 0.000 0.860 156 V CB 1.335 33.101 31.823 -0.095 0.000 0.990 156 V HN 0.914 nan 8.190 nan 0.000 0.453 157 S N 4.316 119.997 115.700 -0.032 0.000 2.546 157 S HA 0.355 4.825 4.470 0.000 0.000 0.290 157 S C 1.384 175.982 174.600 -0.004 0.000 1.262 157 S CA 0.920 59.114 58.200 -0.009 0.000 1.083 157 S CB -0.249 62.946 63.200 -0.008 0.000 0.859 157 S HN 1.827 nan 8.310 nan 0.000 0.495 158 G N 2.967 111.771 108.800 0.007 0.000 2.176 158 G HA2 -0.147 3.813 3.960 0.000 0.000 0.253 158 G HA3 -0.147 3.813 3.960 0.000 0.000 0.253 158 G C 0.205 175.106 174.900 0.002 0.000 0.979 158 G CA 0.095 45.199 45.100 0.007 0.000 0.641 158 G HN 1.426 nan 8.290 nan 0.000 0.530 159 A N -0.015 122.804 122.820 -0.003 0.000 2.331 159 A HA 0.731 5.051 4.320 0.000 0.000 0.283 159 A C 0.396 177.958 177.584 -0.036 0.000 1.142 159 A CA -0.012 52.014 52.037 -0.019 0.000 0.812 159 A CB 1.325 20.308 19.000 -0.028 0.000 1.074 159 A HN 1.081 nan 8.150 nan 0.000 0.497 160 V N 3.656 123.536 119.914 -0.057 0.000 2.432 160 V HA 0.293 4.413 4.120 0.000 0.000 0.271 160 V C 0.047 176.032 176.094 -0.182 0.000 1.046 160 V CA -0.176 62.063 62.300 -0.103 0.000 0.945 160 V CB 1.000 32.786 31.823 -0.063 0.000 0.992 160 V HN 0.604 nan 8.190 nan 0.000 0.471 161 V N 5.882 125.562 119.914 -0.390 0.000 2.547 161 V HA 0.497 4.617 4.120 0.000 0.000 0.299 161 V C -0.009 175.767 176.094 -0.529 0.000 1.040 161 V CA -0.978 61.026 62.300 -0.494 0.000 0.913 161 V CB 1.868 33.212 31.823 -0.799 0.000 0.992 161 V HN 0.812 nan 8.190 nan 0.000 0.449 162 K N 2.867 123.071 120.400 -0.327 0.000 2.270 162 K HA 0.822 5.142 4.320 0.000 0.000 0.255 162 K C -1.472 174.948 176.600 -0.300 0.000 0.936 162 K CA -0.667 55.453 56.287 -0.278 0.000 0.809 162 K CB 2.428 34.834 32.500 -0.157 0.000 1.131 162 K HN 0.427 nan 8.250 nan 0.000 0.427 163 V N 1.593 121.243 119.914 -0.440 0.000 2.789 163 V HA 0.446 4.566 4.120 0.000 0.000 0.311 163 V C -0.689 175.140 176.094 -0.441 0.000 1.073 163 V CA -0.753 61.265 62.300 -0.470 0.000 0.921 163 V CB 2.294 33.656 31.823 -0.767 0.000 1.009 163 V HN 0.809 nan 8.190 nan 0.000 0.426 164 T N 3.161 117.583 114.554 -0.221 0.000 2.879 164 T HA 0.659 5.009 4.350 0.000 0.000 0.290 164 T C -0.766 173.910 174.700 -0.039 0.000 0.993 164 T CA -0.439 61.587 62.100 -0.123 0.000 0.975 164 T CB 1.704 70.528 68.868 -0.075 0.000 0.981 164 T HN 0.387 nan 8.240 nan 0.000 0.439 165 V N 4.530 124.458 119.914 0.024 0.000 2.604 165 V HA 0.626 4.746 4.120 0.000 0.000 0.305 165 V C -0.510 175.624 176.094 0.068 0.000 1.043 165 V CA -0.847 61.519 62.300 0.110 0.000 0.888 165 V CB 1.803 33.788 31.823 0.270 0.000 0.995 165 V HN 0.807 nan 8.190 nan 0.000 0.429 166 I N 4.225 124.794 120.570 -0.002 0.000 2.499 166 I HA 0.423 4.593 4.170 0.000 0.000 0.288 166 I C -1.609 174.396 176.117 -0.186 0.000 1.048 166 I CA -0.716 60.518 61.300 -0.110 0.000 1.062 166 I CB 2.152 40.097 38.000 -0.091 0.000 1.238 166 I HN 0.660 nan 8.210 nan 0.000 0.426 167 Y N 5.334 125.298 120.300 -0.559 0.000 2.328 167 Y HA 0.382 4.932 4.550 -0.000 0.000 0.333 167 Y C -0.727 174.979 175.900 -0.323 0.000 0.958 167 Y CA -0.806 56.972 58.100 -0.537 0.000 1.167 167 Y CB 1.290 39.129 38.460 -1.036 0.000 1.151 167 Y HN 0.546 nan 8.280 nan 0.000 0.470 168 D N 3.337 123.337 120.400 -0.667 0.000 2.359 168 D HA 0.164 4.804 4.640 0.000 0.000 0.230 168 D C 0.910 176.863 176.300 -0.578 0.000 1.118 168 D CA 0.196 53.926 54.000 -0.451 0.000 0.844 168 D CB 1.349 41.975 40.800 -0.291 0.000 1.059 168 D HN 0.593 nan 8.370 nan 0.000 0.493 169 S N 2.318 117.844 115.700 -0.291 0.000 2.365 169 S HA -0.263 4.207 4.470 0.000 0.000 0.225 169 S C 1.823 176.353 174.600 -0.118 0.000 1.039 169 S CA 1.393 59.527 58.200 -0.111 0.000 1.033 169 S CB -0.588 62.658 63.200 0.078 0.000 0.887 169 S HN 0.435 nan 8.310 nan 0.000 0.447 170 S N 2.304 117.941 115.700 -0.104 0.000 2.359 170 S HA -0.155 4.315 4.470 0.000 0.000 0.222 170 S C 2.324 176.866 174.600 -0.096 0.000 1.038 170 S CA 2.011 60.164 58.200 -0.077 0.000 1.051 170 S CB -1.410 61.749 63.200 -0.068 0.000 0.944 170 S HN 0.950 nan 8.310 nan 0.000 0.433 171 T N -1.140 113.329 114.554 -0.142 0.000 3.081 171 T HA 0.225 4.575 4.350 0.000 0.000 0.255 171 T C 0.429 175.035 174.700 -0.157 0.000 1.113 171 T CA 0.301 62.323 62.100 -0.129 0.000 1.082 171 T CB -0.486 68.307 68.868 -0.125 0.000 0.939 171 T HN 0.389 nan 8.240 nan 0.000 0.506 172 K N 1.325 121.563 120.400 -0.271 0.000 3.125 172 K HA -0.117 4.203 4.320 0.000 0.000 0.268 172 K C -0.797 175.651 176.600 -0.253 0.000 1.078 172 K CA 0.574 56.691 56.287 -0.283 0.000 0.775 172 K CB -2.365 30.129 32.500 -0.011 0.000 1.253 172 K HN 0.467 nan 8.250 nan 0.000 0.486 173 T N 1.033 115.348 114.554 -0.399 0.000 2.794 173 T HA 0.488 4.838 4.350 0.000 0.000 0.280 173 T C -0.502 174.093 174.700 -0.176 0.000 0.987 173 T CA -0.745 61.238 62.100 -0.194 0.000 0.993 173 T CB 1.428 70.207 68.868 -0.148 0.000 0.939 173 T HN 0.212 nan 8.240 nan 0.000 0.449 174 L N 4.197 125.453 121.223 0.055 0.000 2.280 174 L HA 0.591 4.931 4.340 0.000 0.000 0.287 174 L C -0.339 176.583 176.870 0.086 0.000 1.023 174 L CA -0.075 54.865 54.840 0.166 0.000 0.819 174 L CB 0.866 43.109 42.059 0.306 0.000 1.212 174 L HN 0.687 nan 8.230 nan 0.000 0.420 175 S N 3.998 119.727 115.700 0.047 0.000 2.482 175 S HA 0.867 5.337 4.470 0.000 0.000 0.303 175 S C -0.687 173.947 174.600 0.057 0.000 1.091 175 S CA -0.829 57.392 58.200 0.036 0.000 1.057 175 S CB 1.878 65.076 63.200 -0.003 0.000 1.031 175 S HN 0.339 nan 8.310 nan 0.000 0.485 176 V N 1.274 121.223 119.914 0.059 0.000 2.604 176 V HA 0.855 4.975 4.120 0.000 0.000 0.305 176 V C -0.213 175.904 176.094 0.039 0.000 1.043 176 V CA -0.776 61.564 62.300 0.067 0.000 0.888 176 V CB 1.601 33.478 31.823 0.090 0.000 0.995 176 V HN 1.151 nan 8.190 nan 0.000 0.429 177 A N 4.199 127.033 122.820 0.023 0.000 2.311 177 A HA 0.818 5.138 4.320 0.000 0.000 0.306 177 A C -0.913 176.674 177.584 0.004 0.000 1.189 177 A CA -0.502 51.543 52.037 0.013 0.000 0.791 177 A CB 1.383 20.381 19.000 -0.003 0.000 1.172 177 A HN 0.688 nan 8.150 nan 0.000 0.481 178 V N 2.672 122.604 119.914 0.031 0.000 2.347 178 V HA 0.397 4.517 4.120 0.000 0.000 0.280 178 V C 0.193 176.320 176.094 0.055 0.000 1.021 178 V CA -0.288 62.032 62.300 0.034 0.000 0.847 178 V CB 1.397 33.255 31.823 0.057 0.000 0.990 178 V HN 0.841 nan 8.190 nan 0.000 0.444 179 T N 5.242 119.800 114.554 0.007 0.000 2.762 179 T HA 0.277 4.627 4.350 0.000 0.000 0.303 179 T C 0.395 175.117 174.700 0.037 0.000 0.977 179 T CA -0.345 61.766 62.100 0.018 0.000 0.961 179 T CB -0.059 68.795 68.868 -0.022 0.000 0.944 179 T HN 0.576 nan 8.240 nan 0.000 0.481 180 N N 2.110 120.870 118.700 0.101 0.000 2.288 180 N HA 0.014 4.754 4.740 0.000 0.000 0.237 180 N C 1.253 176.782 175.510 0.031 0.000 1.311 180 N CA -0.299 52.816 53.050 0.108 0.000 0.909 180 N CB 0.612 39.180 38.487 0.135 0.000 1.167 180 N HN 0.570 nan 8.380 nan 0.000 0.476 181 D N 0.088 120.495 120.400 0.012 0.000 2.117 181 D HA -0.145 4.495 4.640 0.000 0.000 0.197 181 D C 1.246 177.543 176.300 -0.004 0.000 0.987 181 D CA 1.376 55.370 54.000 -0.010 0.000 0.829 181 D CB -0.185 40.603 40.800 -0.020 0.000 0.961 181 D HN 0.736 nan 8.370 nan 0.000 0.460 182 N N -1.719 116.982 118.700 0.002 0.000 2.571 182 N HA 0.027 4.767 4.740 0.000 0.000 0.189 182 N C 1.337 176.852 175.510 0.010 0.000 1.154 182 N CA 0.757 53.809 53.050 0.003 0.000 0.907 182 N CB 0.400 38.889 38.487 0.002 0.000 0.977 182 N HN 0.251 nan 8.380 nan 0.000 0.449 183 G N 0.178 108.987 108.800 0.014 0.000 2.279 183 G HA2 -0.245 3.715 3.960 0.000 0.000 0.223 183 G HA3 -0.245 3.715 3.960 0.000 0.000 0.223 183 G C -0.510 174.406 174.900 0.026 0.000 1.015 183 G CA 0.077 45.186 45.100 0.015 0.000 0.621 183 G HN 0.442 nan 8.290 nan 0.000 0.506 184 D N 1.534 121.956 120.400 0.038 0.000 2.399 184 D HA 0.489 5.129 4.640 0.000 0.000 0.241 184 D C 1.164 177.507 176.300 0.072 0.000 1.133 184 D CA 0.606 54.637 54.000 0.052 0.000 0.890 184 D CB 1.010 41.847 40.800 0.061 0.000 1.201 184 D HN 0.845 nan 8.370 nan 0.000 0.432 185 I N -2.229 118.382 120.570 0.068 0.000 2.607 185 I HA 0.553 4.723 4.170 0.000 0.000 0.305 185 I C -0.354 175.823 176.117 0.100 0.000 0.995 185 I CA -0.621 60.724 61.300 0.076 0.000 1.148 185 I CB 2.063 40.090 38.000 0.045 0.000 1.323 185 I HN -0.042 nan 8.210 nan 0.000 0.461 186 T N 2.851 117.474 114.554 0.116 0.000 2.848 186 T HA 0.598 4.948 4.350 0.000 0.000 0.285 186 T C -0.210 174.536 174.700 0.076 0.000 0.995 186 T CA -0.585 61.590 62.100 0.125 0.000 0.970 186 T CB 1.660 70.648 68.868 0.200 0.000 0.976 186 T HN 0.907 nan 8.240 nan 0.000 0.441 187 T N 0.717 115.309 114.554 0.063 0.000 2.907 187 T HA 0.861 5.211 4.350 0.000 0.000 0.292 187 T C -0.705 174.019 174.700 0.041 0.000 1.043 187 T CA -0.891 61.235 62.100 0.043 0.000 1.003 187 T CB 1.677 70.565 68.868 0.033 0.000 1.084 187 T HN 0.669 nan 8.240 nan 0.000 0.483 188 I N 0.533 121.123 120.570 0.034 0.000 2.775 188 I HA 0.708 4.878 4.170 0.000 0.000 0.295 188 I C -1.753 174.386 176.117 0.036 0.000 1.287 188 I CA -0.881 60.439 61.300 0.033 0.000 1.029 188 I CB 1.767 39.783 38.000 0.026 0.000 1.282 188 I HN 1.204 nan 8.210 nan 0.000 0.426 189 A N 5.057 127.897 122.820 0.034 0.000 2.572 189 A HA 0.865 5.185 4.320 0.000 0.000 0.295 189 A C -1.544 176.062 177.584 0.036 0.000 1.072 189 A CA -0.432 51.626 52.037 0.035 0.000 0.691 189 A CB 2.124 21.134 19.000 0.017 0.000 1.291 189 A HN 0.635 nan 8.150 nan 0.000 0.404 190 Q N 0.205 120.032 119.800 0.045 0.000 2.438 190 Q HA 0.507 4.847 4.340 0.000 0.000 0.272 190 Q C -2.188 173.844 176.000 0.055 0.000 0.994 190 Q CA -0.413 55.417 55.803 0.045 0.000 0.887 190 Q CB 1.949 30.721 28.738 0.055 0.000 1.432 190 Q HN 0.858 nan 8.270 nan 0.000 0.392 191 V N 3.563 123.500 119.914 0.038 0.000 2.432 191 V HA 0.571 4.691 4.120 0.000 0.000 0.271 191 V C -0.579 175.559 176.094 0.073 0.000 1.046 191 V CA -0.219 62.105 62.300 0.041 0.000 0.945 191 V CB 1.106 32.936 31.823 0.011 0.000 0.992 191 V HN 0.607 nan 8.190 nan 0.000 0.471 192 V N 4.074 124.072 119.914 0.140 0.000 2.525 192 V HA 0.351 4.471 4.120 0.000 0.000 0.299 192 V C -0.454 175.757 176.094 0.196 0.000 1.034 192 V CA -0.781 61.608 62.300 0.148 0.000 0.863 192 V CB 2.085 34.008 31.823 0.167 0.000 0.999 192 V HN 0.798 nan 8.190 nan 0.000 0.423 193 D N 4.135 124.596 120.400 0.102 0.000 2.453 193 D HA 0.293 4.933 4.640 0.000 0.000 0.223 193 D C 1.155 177.479 176.300 0.041 0.000 1.183 193 D CA -0.027 54.022 54.000 0.080 0.000 0.933 193 D CB 0.995 41.799 40.800 0.006 0.000 1.038 193 D HN 0.467 nan 8.370 nan 0.000 0.513 194 L N 2.991 124.258 121.223 0.072 0.000 2.079 194 L HA -0.179 4.161 4.340 0.000 0.000 0.210 194 L C 2.387 179.236 176.870 -0.035 0.000 1.081 194 L CA 1.012 55.861 54.840 0.015 0.000 0.752 194 L CB -0.297 41.752 42.059 -0.016 0.000 0.896 194 L HN 0.380 nan 8.230 nan 0.000 0.433 195 K N 0.445 120.711 120.400 -0.224 0.000 2.152 195 K HA -0.174 4.146 4.320 0.000 0.000 0.206 195 K C 1.894 178.182 176.600 -0.519 0.000 1.048 195 K CA 1.384 57.195 56.287 -0.793 0.000 0.933 195 K CB 0.022 32.004 32.500 -0.863 0.000 0.721 195 K HN 0.308 nan 8.250 nan 0.000 0.447 196 A N 0.080 122.761 122.820 -0.233 0.000 2.147 196 A HA 0.062 4.382 4.320 0.000 0.000 0.211 196 A C 1.448 179.020 177.584 -0.019 0.000 1.160 196 A CA 0.396 52.358 52.037 -0.125 0.000 0.781 196 A CB 0.187 19.128 19.000 -0.097 0.000 0.842 196 A HN 0.086 nan 8.150 nan 0.000 0.475 197 K N -0.962 119.450 120.400 0.020 0.000 2.370 197 K HA 0.419 4.739 4.320 0.000 0.000 0.194 197 K C -0.051 176.672 176.600 0.205 0.000 1.070 197 K CA 0.349 56.685 56.287 0.082 0.000 0.998 197 K CB 0.338 32.859 32.500 0.035 0.000 0.911 197 K HN 0.401 nan 8.250 nan 0.000 0.533 198 L N 1.848 123.185 121.223 0.190 0.000 2.350 198 L HA 0.424 4.764 4.340 0.000 0.000 0.260 198 L C -2.410 174.690 176.870 0.384 0.000 1.015 198 L CA -2.205 52.755 54.840 0.200 0.000 0.821 198 L CB 2.473 44.562 42.059 0.050 0.000 1.370 198 L HN -0.146 nan 8.230 nan 0.000 0.416 199 P HA 0.158 nan 4.420 nan 0.000 0.279 199 P C -0.186 177.088 177.300 -0.044 0.000 1.282 199 P CA -0.332 62.892 63.100 0.206 0.000 0.788 199 P CB 0.897 32.638 31.700 0.067 0.000 1.139 200 E N -0.156 119.703 120.200 -0.569 0.000 2.085 200 E HA -0.153 4.197 4.350 0.000 0.000 0.194 200 E C 0.359 176.713 176.600 -0.412 0.000 0.994 200 E CA 1.251 57.058 56.400 -0.989 0.000 0.801 200 E CB -0.093 29.023 29.700 -0.972 0.000 0.743 200 E HN 0.375 nan 8.360 nan 0.000 0.453 201 R N 0.695 121.048 120.500 -0.245 0.000 2.338 201 R HA 0.352 4.692 4.340 0.000 0.000 0.317 201 R C -0.450 175.778 176.300 -0.120 0.000 0.968 201 R CA -0.465 55.551 56.100 -0.139 0.000 0.849 201 R CB 1.877 32.109 30.300 -0.113 0.000 1.128 201 R HN -0.063 nan 8.270 nan 0.000 0.448 202 V N -1.319 118.525 119.914 -0.118 0.000 3.167 202 V HA 0.656 4.776 4.120 0.000 0.000 0.310 202 V C -0.825 175.142 176.094 -0.211 0.000 1.207 202 V CA -1.165 61.012 62.300 -0.204 0.000 1.059 202 V CB 2.453 34.080 31.823 -0.326 0.000 1.079 202 V HN 0.615 nan 8.190 nan 0.000 0.446 203 K N 0.657 120.867 120.400 -0.317 0.000 2.371 203 K HA 0.690 5.010 4.320 0.000 0.000 0.251 203 K C -1.910 174.388 176.600 -0.504 0.000 0.934 203 K CA -0.331 55.807 56.287 -0.249 0.000 0.798 203 K CB 2.369 34.762 32.500 -0.178 0.000 1.204 203 K HN 0.599 nan 8.250 nan 0.000 0.427 204 F N 0.190 119.955 119.950 -0.308 0.000 2.470 204 F HA 0.694 5.221 4.527 0.000 0.000 0.329 204 F C 0.925 176.395 175.800 -0.550 0.000 1.072 204 F CA -0.024 57.686 58.000 -0.483 0.000 0.989 204 F CB 2.227 41.082 39.000 -0.242 0.000 1.193 204 F HN 0.675 nan 8.300 nan 0.000 0.481 205 G N 0.784 109.013 108.800 -0.951 0.000 2.340 205 G HA2 0.508 4.468 3.960 0.000 0.000 0.299 205 G HA3 0.508 4.468 3.960 0.000 0.000 0.299 205 G C -2.211 171.890 174.900 -1.332 0.000 1.291 205 G CA -0.824 43.647 45.100 -1.049 0.000 0.841 205 G HN 0.295 nan 8.290 nan 0.000 0.500 206 F N -0.086 119.619 119.950 -0.408 0.000 2.579 206 F HA 0.876 5.403 4.527 -0.000 0.000 0.324 206 F C 0.569 176.423 175.800 0.090 0.000 1.058 206 F CA -0.751 57.152 58.000 -0.160 0.000 0.944 206 F CB 2.632 41.442 39.000 -0.317 0.000 1.245 206 F HN 0.584 nan 8.300 nan 0.000 0.477 207 S N 0.715 116.548 115.700 0.221 0.000 2.537 207 S HA 0.906 5.376 4.470 0.000 0.000 0.270 207 S C -1.612 172.911 174.600 -0.128 0.000 1.142 207 S CA -0.268 57.930 58.200 -0.003 0.000 0.870 207 S CB 1.437 64.501 63.200 -0.226 0.000 1.112 207 S HN 1.165 nan 8.310 nan 0.000 0.466 208 A N 1.950 124.640 122.820 -0.217 0.000 2.587 208 A HA 0.965 5.285 4.320 0.000 0.000 0.293 208 A C -0.571 176.801 177.584 -0.353 0.000 1.087 208 A CA -0.262 51.539 52.037 -0.394 0.000 0.692 208 A CB 1.488 20.109 19.000 -0.632 0.000 1.291 208 A HN 1.876 nan 8.150 nan 0.000 0.407 209 S N -0.668 114.806 115.700 -0.377 0.000 2.625 209 S HA 0.931 5.401 4.470 0.000 0.000 0.271 209 S C -0.179 174.361 174.600 -0.101 0.000 1.161 209 S CA -0.158 57.922 58.200 -0.201 0.000 0.820 209 S CB 1.218 64.325 63.200 -0.155 0.000 1.137 209 S HN 2.275 nan 8.310 nan 0.000 0.470 210 G N -0.010 108.756 108.800 -0.055 0.000 2.866 210 G HA2 0.787 4.747 3.960 0.000 0.000 0.289 210 G HA3 0.787 4.747 3.960 0.000 0.000 0.289 210 G C -0.467 174.402 174.900 -0.053 0.000 1.396 210 G CA -0.165 44.920 45.100 -0.025 0.000 0.848 210 G HN 1.518 nan 8.290 nan 0.000 0.515 211 S N -1.511 114.153 115.700 -0.060 0.000 3.379 211 S HA 0.502 4.972 4.470 0.000 0.000 0.273 211 S C 1.299 175.874 174.600 -0.041 0.000 1.027 211 S CA -0.223 57.944 58.200 -0.055 0.000 1.098 211 S CB 0.587 63.741 63.200 -0.075 0.000 1.317 211 S HN 0.635 nan 8.310 nan 0.000 0.715 212 L N 0.304 121.519 121.223 -0.014 0.000 2.084 212 L HA 0.319 4.659 4.340 0.000 0.000 0.202 212 L C 2.181 179.111 176.870 0.100 0.000 1.074 212 L CA 1.594 56.449 54.840 0.025 0.000 0.757 212 L CB -0.848 41.228 42.059 0.028 0.000 0.918 212 L HN 0.873 nan 8.230 nan 0.000 0.444 213 G N -1.125 107.732 108.800 0.094 0.000 2.744 213 G HA2 0.100 4.060 3.960 0.000 0.000 0.211 213 G HA3 0.100 4.060 3.960 0.000 0.000 0.211 213 G C 0.657 175.679 174.900 0.203 0.000 1.146 213 G CA 0.422 45.631 45.100 0.181 0.000 0.787 213 G HN 0.447 nan 8.290 nan 0.000 0.534 214 G N 0.343 109.175 108.800 0.053 0.000 2.384 214 G HA2 0.643 4.603 3.960 0.000 0.000 0.316 214 G HA3 0.643 4.603 3.960 0.000 0.000 0.316 214 G C -0.583 174.305 174.900 -0.020 0.000 1.160 214 G CA -0.657 44.452 45.100 0.015 0.000 0.936 214 G HN 0.257 nan 8.290 nan 0.000 0.455 215 R N 1.259 121.748 120.500 -0.018 0.000 2.680 215 R HA 0.584 4.924 4.340 0.000 0.000 0.269 215 R C -0.906 175.356 176.300 -0.064 0.000 1.026 215 R CA -0.904 55.131 56.100 -0.108 0.000 0.889 215 R CB 2.446 32.505 30.300 -0.400 0.000 1.241 215 R HN 0.781 nan 8.270 nan 0.000 0.463 216 Q N 1.355 121.089 119.800 -0.111 0.000 2.756 216 Q HA 0.396 4.736 4.340 0.000 0.000 0.295 216 Q C -1.365 174.451 176.000 -0.307 0.000 0.903 216 Q CA -0.942 54.753 55.803 -0.179 0.000 0.768 216 Q CB 1.207 29.827 28.738 -0.197 0.000 1.472 216 Q HN 0.506 nan 8.270 nan 0.000 0.416 217 I N 2.025 122.450 120.570 -0.241 0.000 2.416 217 I HA 0.220 4.390 4.170 0.000 0.000 0.288 217 I C -0.731 175.220 176.117 -0.277 0.000 1.051 217 I CA -0.294 60.899 61.300 -0.178 0.000 1.375 217 I CB 0.290 38.248 38.000 -0.070 0.000 1.407 217 I HN 0.512 nan 8.210 nan 0.000 0.516 218 H N 6.663 125.734 119.070 0.001 0.000 2.638 218 H HA 0.568 5.124 4.556 -0.000 0.000 0.317 218 H C -0.808 174.512 175.328 -0.013 0.000 1.006 218 H CA -0.448 55.597 56.048 -0.005 0.000 1.222 218 H CB 1.055 30.794 29.762 -0.038 0.000 1.419 218 H HN 0.391 nan 8.280 nan 0.000 0.489 219 L N 3.967 125.257 121.223 0.112 0.000 2.346 219 L HA 0.474 4.814 4.340 0.000 0.000 0.274 219 L C -0.667 176.232 176.870 0.048 0.000 1.007 219 L CA -0.986 53.894 54.840 0.067 0.000 0.818 219 L CB 1.873 43.978 42.059 0.076 0.000 1.284 219 L HN 0.507 nan 8.230 nan 0.000 0.424 220 I N 2.496 123.042 120.570 -0.040 0.000 2.362 220 I HA 0.352 4.522 4.170 0.000 0.000 0.289 220 I C 0.668 176.849 176.117 0.107 0.000 0.994 220 I CA -0.167 61.063 61.300 -0.117 0.000 1.158 220 I CB 1.692 39.412 38.000 -0.467 0.000 1.315 220 I HN 0.707 nan 8.210 nan 0.000 0.451 221 R N 2.932 123.555 120.500 0.205 0.000 2.167 221 R HA 0.183 4.523 4.340 0.000 0.000 0.201 221 R C 0.186 176.718 176.300 0.386 0.000 1.024 221 R CA 0.344 56.612 56.100 0.279 0.000 1.053 221 R CB 0.415 30.812 30.300 0.162 0.000 0.987 221 R HN 0.770 nan 8.270 nan 0.000 0.493 222 S N -1.494 114.459 115.700 0.421 0.000 2.588 222 S HA 0.533 5.003 4.470 0.000 0.000 0.269 222 S C -2.109 172.900 174.600 0.682 0.000 1.157 222 S CA -0.992 57.465 58.200 0.428 0.000 0.824 222 S CB 2.106 65.455 63.200 0.247 0.000 1.126 222 S HN 0.251 nan 8.310 nan 0.000 0.464 223 W N 1.805 123.384 121.300 0.465 0.000 4.020 223 W HA 0.618 5.278 4.660 0.001 0.000 0.293 223 W C -1.501 175.285 176.519 0.445 0.000 1.236 223 W CA -0.307 57.391 57.345 0.587 0.000 1.265 223 W CB 1.251 31.237 29.460 0.876 0.000 1.248 223 W HN 1.253 nan 8.180 nan 0.000 0.501 224 S N 4.439 120.315 115.700 0.293 0.000 2.568 224 S HA 0.915 5.385 4.470 0.000 0.000 0.293 224 S C -1.469 172.920 174.600 -0.351 0.000 1.089 224 S CA -0.630 57.475 58.200 -0.159 0.000 0.945 224 S CB 2.840 65.996 63.200 -0.074 0.000 1.077 224 S HN 0.722 nan 8.310 nan 0.000 0.485 225 F N 0.333 119.680 119.950 -1.006 0.000 2.650 225 F HA 0.655 5.182 4.527 -0.000 0.000 0.310 225 F C -1.490 173.834 175.800 -0.793 0.000 1.112 225 F CA 0.026 57.438 58.000 -0.980 0.000 0.986 225 F CB 1.967 39.940 39.000 -1.712 0.000 1.285 225 F HN 0.770 nan 8.300 nan 0.000 0.440 226 T N 3.294 117.240 114.554 -1.014 0.000 3.032 226 T HA 0.592 4.942 4.350 0.000 0.000 0.312 226 T C -1.424 172.839 174.700 -0.727 0.000 1.078 226 T CA -0.805 60.913 62.100 -0.637 0.000 1.028 226 T CB 1.543 70.204 68.868 -0.344 0.000 1.091 226 T HN 0.717 nan 8.240 nan 0.000 0.457 227 S N 1.546 117.006 115.700 -0.400 0.000 2.548 227 S HA 0.872 5.342 4.470 0.000 0.000 0.286 227 S C -0.912 173.686 174.600 -0.005 0.000 1.098 227 S CA -0.782 57.330 58.200 -0.147 0.000 0.930 227 S CB 2.086 65.302 63.200 0.026 0.000 1.070 227 S HN 0.527 nan 8.310 nan 0.000 0.480 228 T N 2.770 117.354 114.554 0.050 0.000 2.937 228 T HA 0.536 4.886 4.350 0.000 0.000 0.297 228 T C -1.367 173.390 174.700 0.095 0.000 0.991 228 T CA -0.439 61.694 62.100 0.054 0.000 0.990 228 T CB 1.181 70.060 68.868 0.019 0.000 0.991 228 T HN 0.688 nan 8.240 nan 0.000 0.440 229 L N 4.652 125.935 121.223 0.099 0.000 2.322 229 L HA 0.606 4.946 4.340 0.000 0.000 0.281 229 L C -0.773 176.147 176.870 0.084 0.000 1.014 229 L CA -0.814 54.094 54.840 0.114 0.000 0.815 229 L CB 0.746 42.883 42.059 0.130 0.000 1.247 229 L HN 0.514 nan 8.230 nan 0.000 0.421 230 I N 4.436 125.055 120.570 0.082 0.000 2.421 230 I HA 0.123 4.293 4.170 0.000 0.000 0.291 230 I C 0.472 176.628 176.117 0.064 0.000 1.089 230 I CA 0.117 61.454 61.300 0.062 0.000 1.354 230 I CB 0.480 38.512 38.000 0.054 0.000 1.413 230 I HN 0.701 nan 8.210 nan 0.000 0.513 231 T N 1.993 116.578 114.554 0.053 0.000 3.471 231 T HA 0.472 4.822 4.350 0.000 0.000 0.355 231 T C 0.260 174.984 174.700 0.040 0.000 1.775 231 T CA -0.557 61.573 62.100 0.049 0.000 1.305 231 T CB 0.469 69.363 68.868 0.043 0.000 1.171 231 T HN 0.705 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 4.350 4.350 0.000 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