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 2pel_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 0.000 177.602 177.584 0.029 0.000 1.274 1 A CA 0.000 52.053 52.037 0.026 0.000 0.836 1 A CB 0.000 19.010 19.000 0.017 0.000 0.831 2 E N 1.654 121.878 120.200 0.040 0.000 2.102 2 E HA 0.607 4.957 4.350 -0.000 0.000 0.263 2 E C -0.763 175.870 176.600 0.055 0.000 0.894 2 E CA -0.158 56.270 56.400 0.047 0.000 0.746 2 E CB 1.017 30.750 29.700 0.055 0.000 1.129 2 E HN 0.581 nan 8.360 nan 0.000 0.416 3 T N 2.665 117.246 114.554 0.045 0.000 2.856 3 T HA 0.459 4.809 4.350 -0.000 0.000 0.283 3 T C -0.859 173.877 174.700 0.060 0.000 1.008 3 T CA -0.595 61.530 62.100 0.040 0.000 0.997 3 T CB 1.627 70.499 68.868 0.005 0.000 0.992 3 T HN 0.198 nan 8.240 nan 0.000 0.454 4 V N 3.061 123.023 119.914 0.081 0.000 2.483 4 V HA 0.783 4.903 4.120 -0.000 0.000 0.297 4 V C -0.358 175.774 176.094 0.064 0.000 1.027 4 V CA -0.698 61.683 62.300 0.134 0.000 0.855 4 V CB 1.564 33.534 31.823 0.245 0.000 0.995 4 V HN 1.075 nan 8.190 nan 0.000 0.424 5 S N 5.098 120.805 115.700 0.012 0.000 2.536 5 S HA 0.948 5.418 4.470 -0.000 0.000 0.271 5 S C -1.143 173.377 174.600 -0.134 0.000 1.134 5 S CA -0.668 57.429 58.200 -0.171 0.000 0.897 5 S CB 2.260 65.348 63.200 -0.187 0.000 1.094 5 S HN 1.060 nan 8.310 nan 0.000 0.473 6 F N -0.412 119.354 119.950 -0.305 0.000 2.668 6 F HA 0.834 5.361 4.527 -0.000 0.000 0.309 6 F C -1.231 174.262 175.800 -0.512 0.000 1.117 6 F CA -0.994 56.710 58.000 -0.493 0.000 0.951 6 F CB 1.241 39.798 39.000 -0.738 0.000 1.323 6 F HN 0.672 nan 8.300 nan 0.000 0.451 7 N N 1.062 119.554 118.700 -0.347 0.000 2.500 7 N HA 0.529 5.269 4.740 -0.000 0.000 0.291 7 N C -2.314 172.977 175.510 -0.365 0.000 1.092 7 N CA -0.549 52.334 53.050 -0.278 0.000 0.890 7 N CB 1.116 39.496 38.487 -0.179 0.000 1.466 7 N HN 0.591 nan 8.380 nan 0.000 0.507 8 F N 2.580 122.526 119.950 -0.006 0.000 2.347 8 F HA 0.447 4.975 4.527 0.000 0.000 0.366 8 F C 1.368 177.024 175.800 -0.241 0.000 1.107 8 F CA -0.828 57.053 58.000 -0.197 0.000 1.058 8 F CB 1.240 40.027 39.000 -0.355 0.000 1.236 8 F HN 0.443 nan 8.300 nan 0.000 0.456 9 N N 0.965 119.637 118.700 -0.047 0.000 2.416 9 N HA -0.016 4.724 4.740 -0.000 0.000 0.177 9 N C 0.077 175.542 175.510 -0.076 0.000 1.036 9 N CA 0.493 53.524 53.050 -0.032 0.000 0.901 9 N CB 0.368 38.847 38.487 -0.014 0.000 0.976 9 N HN 0.559 nan 8.380 nan 0.000 0.444 10 S N -0.845 114.737 115.700 -0.197 0.000 2.587 10 S HA 0.617 5.087 4.470 -0.000 0.000 0.269 10 S C -1.227 173.166 174.600 -0.345 0.000 1.154 10 S CA -0.963 57.139 58.200 -0.164 0.000 0.824 10 S CB 1.085 64.290 63.200 0.007 0.000 1.118 10 S HN -0.045 nan 8.310 nan 0.000 0.462 11 F N 1.386 121.425 119.950 0.148 0.000 2.523 11 F HA 0.839 5.366 4.527 -0.000 0.000 0.329 11 F C 0.750 176.625 175.800 0.124 0.000 1.061 11 F CA -0.305 57.773 58.000 0.129 0.000 0.967 11 F CB 2.347 41.405 39.000 0.096 0.000 1.218 11 F HN 0.910 nan 8.300 nan 0.000 0.480 12 S N -0.551 115.344 115.700 0.324 0.000 2.546 12 S HA 0.447 4.917 4.470 -0.000 0.000 0.274 12 S C -1.201 173.532 174.600 0.221 0.000 1.121 12 S CA -1.073 57.254 58.200 0.212 0.000 0.887 12 S CB 1.750 65.043 63.200 0.156 0.000 1.094 12 S HN 0.668 nan 8.310 nan 0.000 0.474 13 E N 0.297 120.574 120.200 0.129 0.000 2.316 13 E HA 0.459 4.809 4.350 -0.000 0.000 0.275 13 E C 1.189 177.856 176.600 0.112 0.000 1.029 13 E CA 0.896 57.348 56.400 0.087 0.000 0.871 13 E CB 0.197 29.898 29.700 0.002 0.000 1.022 13 E HN 1.302 nan 8.360 nan 0.000 0.418 14 G N 3.937 112.825 108.800 0.148 0.000 2.175 14 G HA2 -0.329 3.630 3.960 -0.000 0.000 0.244 14 G HA3 -0.329 3.630 3.960 -0.000 0.000 0.244 14 G C 0.108 175.079 174.900 0.118 0.000 0.982 14 G CA 0.194 45.363 45.100 0.115 0.000 0.641 14 G HN 0.685 nan 8.290 nan 0.000 0.527 15 N N 1.187 119.982 118.700 0.158 0.000 2.431 15 N HA 0.354 5.094 4.740 -0.000 0.000 0.265 15 N C -0.715 174.844 175.510 0.083 0.000 1.184 15 N CA -1.235 51.895 53.050 0.134 0.000 0.943 15 N CB 1.084 39.685 38.487 0.189 0.000 1.080 15 N HN -0.017 nan 8.380 nan 0.000 0.477 16 P HA -0.124 nan 4.420 nan 0.000 0.220 16 P C 0.430 177.700 177.300 -0.051 0.000 1.144 16 P CA 0.795 63.894 63.100 -0.001 0.000 0.800 16 P CB 0.195 31.894 31.700 -0.002 0.000 0.772 17 A N -1.485 121.329 122.820 -0.009 0.000 2.208 17 A HA 0.116 4.436 4.320 -0.000 0.000 0.209 17 A C 0.963 178.458 177.584 -0.147 0.000 1.161 17 A CA 0.362 52.355 52.037 -0.074 0.000 0.782 17 A CB -0.599 18.497 19.000 0.161 0.000 0.816 17 A HN 0.156 nan 8.150 nan 0.000 0.477 18 I N 0.462 120.933 120.570 -0.166 0.000 2.436 18 I HA 0.221 4.391 4.170 -0.000 0.000 0.289 18 I C -0.823 175.001 176.117 -0.489 0.000 1.010 18 I CA -0.466 60.613 61.300 -0.368 0.000 1.098 18 I CB 1.865 39.555 38.000 -0.517 0.000 1.266 18 I HN 0.132 nan 8.210 nan 0.000 0.434 19 N N 5.615 124.016 118.700 -0.499 0.000 2.421 19 N HA 0.536 5.276 4.740 -0.000 0.000 0.285 19 N C -1.397 173.806 175.510 -0.511 0.000 1.027 19 N CA -0.555 52.275 53.050 -0.367 0.000 0.918 19 N CB 1.383 39.739 38.487 -0.218 0.000 1.152 19 N HN 0.275 nan 8.380 nan 0.000 0.485 20 F N 1.164 121.084 119.950 -0.049 0.000 2.443 20 F HA 0.386 4.913 4.527 -0.000 0.000 0.335 20 F C 0.323 176.096 175.800 -0.045 0.000 1.104 20 F CA -0.616 57.353 58.000 -0.052 0.000 1.013 20 F CB 1.493 40.460 39.000 -0.054 0.000 1.136 20 F HN 0.171 nan 8.300 nan 0.000 0.470 21 Q N 1.687 121.564 119.800 0.128 0.000 2.304 21 Q HA 0.590 4.930 4.340 -0.000 0.000 0.270 21 Q C 0.212 176.234 176.000 0.035 0.000 1.035 21 Q CA -0.639 55.195 55.803 0.052 0.000 0.781 21 Q CB 2.568 31.314 28.738 0.014 0.000 1.261 21 Q HN 0.955 nan 8.270 nan 0.000 0.444 22 G N 2.527 111.334 108.800 0.011 0.000 2.512 22 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.254 22 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.254 22 G C -0.232 174.659 174.900 -0.016 0.000 1.199 22 G CA -0.045 45.048 45.100 -0.013 0.000 0.941 22 G HN 0.722 nan 8.290 nan 0.000 0.569 23 D N 0.989 121.370 120.400 -0.031 0.000 2.348 23 D HA 0.195 4.834 4.640 -0.000 0.000 0.248 23 D C 1.347 177.619 176.300 -0.047 0.000 1.142 23 D CA 0.652 54.627 54.000 -0.042 0.000 0.904 23 D CB -0.314 40.458 40.800 -0.046 0.000 0.901 23 D HN 0.488 nan 8.370 nan 0.000 0.523 24 V N 0.744 120.638 119.914 -0.033 0.000 2.655 24 V HA 0.132 4.252 4.120 -0.000 0.000 0.300 24 V C 0.908 176.896 176.094 -0.176 0.000 1.044 24 V CA 0.202 62.471 62.300 -0.051 0.000 1.095 24 V CB 1.117 32.998 31.823 0.096 0.000 0.952 24 V HN 0.007 nan 8.190 nan 0.000 0.485 25 T N 3.292 117.739 114.554 -0.178 0.000 2.909 25 T HA 0.544 4.893 4.350 -0.000 0.000 0.299 25 T C -0.678 173.904 174.700 -0.197 0.000 1.073 25 T CA -0.461 61.515 62.100 -0.207 0.000 0.999 25 T CB 1.997 70.797 68.868 -0.114 0.000 1.098 25 T HN 0.381 nan 8.240 nan 0.000 0.477 26 V N 3.878 123.669 119.914 -0.204 0.000 2.357 26 V HA 0.428 4.548 4.120 -0.000 0.000 0.284 26 V C 0.050 176.120 176.094 -0.040 0.000 1.018 26 V CA -0.739 61.500 62.300 -0.101 0.000 0.841 26 V CB 0.820 32.585 31.823 -0.096 0.000 0.991 26 V HN 0.674 nan 8.190 nan 0.000 0.437 27 L N 3.426 124.651 121.223 0.005 0.000 2.468 27 L HA 0.314 4.654 4.340 -0.000 0.000 0.254 27 L C 1.837 178.726 176.870 0.031 0.000 1.171 27 L CA -0.090 54.758 54.840 0.013 0.000 0.809 27 L CB 0.890 42.962 42.059 0.023 0.000 1.155 27 L HN 0.761 nan 8.230 nan 0.000 0.473 28 S N -0.235 115.479 115.700 0.024 0.000 2.507 28 S HA -0.139 4.330 4.470 -0.000 0.000 0.235 28 S C 1.177 175.802 174.600 0.041 0.000 0.988 28 S CA 0.996 59.212 58.200 0.028 0.000 0.944 28 S CB -0.531 62.680 63.200 0.019 0.000 0.762 28 S HN 0.866 nan 8.310 nan 0.000 0.526 29 N N 0.843 119.573 118.700 0.050 0.000 2.299 29 N HA 0.207 4.947 4.740 -0.000 0.000 0.187 29 N C 1.315 176.878 175.510 0.088 0.000 1.099 29 N CA 0.844 53.931 53.050 0.061 0.000 0.867 29 N CB -0.340 38.179 38.487 0.054 0.000 0.974 29 N HN 0.611 nan 8.380 nan 0.000 0.477 30 G N -0.195 108.674 108.800 0.115 0.000 2.194 30 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.236 30 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.236 30 G C -0.406 174.673 174.900 0.297 0.000 0.987 30 G CA -0.069 45.137 45.100 0.178 0.000 0.635 30 G HN 0.536 nan 8.290 nan 0.000 0.520 31 N N -0.036 118.792 118.700 0.214 0.000 2.513 31 N HA 0.591 5.331 4.740 -0.000 0.000 0.274 31 N C -0.160 175.424 175.510 0.123 0.000 1.189 31 N CA -0.272 52.904 53.050 0.210 0.000 0.975 31 N CB 1.129 39.691 38.487 0.125 0.000 1.157 31 N HN 0.232 nan 8.380 nan 0.000 0.465 32 I N 1.126 121.710 120.570 0.024 0.000 2.412 32 I HA 0.130 4.300 4.170 -0.000 0.000 0.296 32 I C -0.140 175.946 176.117 -0.053 0.000 0.987 32 I CA -0.445 60.805 61.300 -0.083 0.000 1.180 32 I CB 1.672 39.496 38.000 -0.292 0.000 1.340 32 I HN 0.421 nan 8.210 nan 0.000 0.455 33 Q N 5.910 125.684 119.800 -0.043 0.000 2.368 33 Q HA 0.357 4.697 4.340 -0.000 0.000 0.263 33 Q C 0.013 176.001 176.000 -0.020 0.000 1.009 33 Q CA -0.486 55.308 55.803 -0.015 0.000 0.818 33 Q CB 1.536 30.267 28.738 -0.010 0.000 1.239 33 Q HN 0.740 nan 8.270 nan 0.000 0.464 34 L N 2.015 123.237 121.223 -0.001 0.000 2.072 34 L HA -0.015 4.325 4.340 -0.000 0.000 0.205 34 L C 1.260 178.113 176.870 -0.028 0.000 1.079 34 L CA 1.142 55.966 54.840 -0.026 0.000 0.752 34 L CB -0.168 41.849 42.059 -0.070 0.000 0.906 34 L HN 0.651 nan 8.230 nan 0.000 0.436 35 T N -3.677 110.888 114.554 0.018 0.000 2.950 35 T HA 0.269 4.619 4.350 -0.000 0.000 0.288 35 T C -0.257 174.438 174.700 -0.009 0.000 1.035 35 T CA -0.827 61.273 62.100 0.000 0.000 1.028 35 T CB 2.029 70.912 68.868 0.026 0.000 1.109 35 T HN -0.085 nan 8.240 nan 0.000 0.514 36 N N 1.207 119.886 118.700 -0.034 0.000 2.426 36 N HA 0.167 4.907 4.740 -0.000 0.000 0.257 36 N C 0.495 175.966 175.510 -0.066 0.000 1.002 36 N CA -0.632 52.391 53.050 -0.045 0.000 0.942 36 N CB 1.011 39.469 38.487 -0.047 0.000 1.112 36 N HN 0.459 nan 8.380 nan 0.000 0.499 37 L N 3.299 124.478 121.223 -0.072 0.000 2.275 37 L HA 0.022 4.361 4.340 -0.000 0.000 0.215 37 L C 1.540 178.315 176.870 -0.158 0.000 1.119 37 L CA 1.022 55.784 54.840 -0.130 0.000 0.790 37 L CB -0.519 41.485 42.059 -0.092 0.000 0.919 37 L HN 0.598 nan 8.230 nan 0.000 0.443 38 N N -0.647 118.002 118.700 -0.085 0.000 2.336 38 N HA -0.001 4.739 4.740 -0.000 0.000 0.189 38 N C 0.537 176.018 175.510 -0.048 0.000 1.113 38 N CA 0.165 53.185 53.050 -0.050 0.000 0.858 38 N CB 0.776 39.253 38.487 -0.016 0.000 0.970 38 N HN 0.326 nan 8.380 nan 0.000 0.471 39 K N 1.051 121.409 120.400 -0.070 0.000 2.207 39 K HA 0.340 4.660 4.320 -0.000 0.000 0.255 39 K C -0.551 176.012 176.600 -0.062 0.000 0.941 39 K CA -0.472 55.783 56.287 -0.053 0.000 0.825 39 K CB 2.060 34.531 32.500 -0.048 0.000 1.119 39 K HN -0.311 nan 8.250 nan 0.000 0.430 40 V N 4.236 124.127 119.914 -0.039 0.000 2.637 40 V HA 0.000 4.120 4.120 -0.000 0.000 0.296 40 V C 0.289 176.359 176.094 -0.041 0.000 1.046 40 V CA 0.046 62.326 62.300 -0.033 0.000 1.066 40 V CB 0.478 32.294 31.823 -0.012 0.000 0.968 40 V HN 1.070 nan 8.190 nan 0.000 0.483 41 N N 1.881 120.554 118.700 -0.046 0.000 2.716 41 N HA -0.181 4.559 4.740 -0.000 0.000 0.250 41 N C 0.341 175.816 175.510 -0.057 0.000 1.033 41 N CA 0.431 53.452 53.050 -0.049 0.000 0.727 41 N CB -0.396 38.069 38.487 -0.038 0.000 0.950 41 N HN 0.701 nan 8.380 nan 0.000 0.541 42 S N -0.041 115.621 115.700 -0.064 0.000 2.573 42 S HA 0.376 4.846 4.470 -0.000 0.000 0.277 42 S C 0.089 174.641 174.600 -0.080 0.000 1.346 42 S CA -0.127 58.034 58.200 -0.066 0.000 1.034 42 S CB 0.846 64.007 63.200 -0.064 0.000 0.879 42 S HN 0.199 nan 8.310 nan 0.000 0.528 43 V N 2.389 122.254 119.914 -0.082 0.000 2.817 43 V HA 0.703 4.823 4.120 -0.000 0.000 0.303 43 V C 0.203 176.249 176.094 -0.081 0.000 1.151 43 V CA -0.412 61.827 62.300 -0.102 0.000 0.929 43 V CB 1.946 33.703 31.823 -0.110 0.000 1.030 43 V HN 1.030 nan 8.190 nan 0.000 0.427 44 G N 3.849 112.596 108.800 -0.088 0.000 2.687 44 G HA2 0.795 4.755 3.960 -0.000 0.000 0.301 44 G HA3 0.795 4.755 3.960 -0.000 0.000 0.301 44 G C -1.267 173.612 174.900 -0.036 0.000 1.416 44 G CA -0.749 44.323 45.100 -0.047 0.000 1.005 44 G HN 0.573 nan 8.290 nan 0.000 0.509 45 R N 0.593 121.099 120.500 0.010 0.000 2.725 45 R HA 0.720 5.060 4.340 -0.000 0.000 0.277 45 R C -1.684 174.644 176.300 0.046 0.000 0.987 45 R CA -0.914 55.212 56.100 0.044 0.000 0.901 45 R CB 2.974 33.309 30.300 0.057 0.000 1.207 45 R HN 0.420 nan 8.270 nan 0.000 0.463 46 V N 3.911 123.832 119.914 0.012 0.000 2.735 46 V HA 0.642 4.762 4.120 -0.000 0.000 0.310 46 V C -1.550 174.463 176.094 -0.136 0.000 1.061 46 V CA -0.765 61.467 62.300 -0.113 0.000 0.913 46 V CB 1.995 33.741 31.823 -0.129 0.000 1.005 46 V HN 0.556 nan 8.190 nan 0.000 0.428 47 L N 5.229 126.339 121.223 -0.189 0.000 2.409 47 L HA 0.498 4.838 4.340 -0.000 0.000 0.262 47 L C -1.071 175.788 176.870 -0.018 0.000 0.992 47 L CA -0.551 54.219 54.840 -0.116 0.000 0.817 47 L CB 1.961 43.923 42.059 -0.161 0.000 1.350 47 L HN 0.702 nan 8.230 nan 0.000 0.411 48 Y N 1.580 121.889 120.300 0.016 0.000 2.496 48 Y HA 0.308 4.857 4.550 -0.000 0.000 0.334 48 Y C 1.114 176.922 175.900 -0.154 0.000 1.080 48 Y CA -0.064 57.961 58.100 -0.125 0.000 1.355 48 Y CB 1.346 39.646 38.460 -0.267 0.000 1.193 48 Y HN 0.738 nan 8.280 nan 0.000 0.523 49 A N 6.557 128.999 122.820 -0.630 0.000 2.019 49 A HA -0.141 4.179 4.320 -0.000 0.000 0.219 49 A C 1.194 178.479 177.584 -0.498 0.000 1.164 49 A CA 0.918 52.659 52.037 -0.493 0.000 0.644 49 A CB -0.459 18.301 19.000 -0.400 0.000 0.805 49 A HN 0.797 nan 8.150 nan 0.000 0.449 50 M N 1.029 120.160 119.600 -0.782 0.000 2.188 50 M HA 0.331 4.811 4.480 -0.000 0.000 0.357 50 M C -2.637 173.568 176.300 -0.159 0.000 1.204 50 M CA -2.492 52.566 55.300 -0.405 0.000 1.095 50 M CB 1.346 33.712 32.600 -0.390 0.000 1.604 50 M HN -0.093 nan 8.290 nan 0.000 0.464 51 P HA 0.147 nan 4.420 nan 0.000 0.271 51 P C -1.279 176.050 177.300 0.049 0.000 1.216 51 P CA -0.289 62.791 63.100 -0.033 0.000 0.776 51 P CB 0.584 32.251 31.700 -0.055 0.000 0.881 52 V N 4.167 124.145 119.914 0.108 0.000 2.459 52 V HA 0.362 4.481 4.120 -0.000 0.000 0.295 52 V C 0.794 176.952 176.094 0.108 0.000 1.029 52 V CA -0.759 61.651 62.300 0.182 0.000 0.874 52 V CB 1.659 33.689 31.823 0.345 0.000 0.985 52 V HN 0.468 nan 8.190 nan 0.000 0.438 53 R N 4.220 124.768 120.500 0.080 0.000 2.308 53 R HA 0.232 4.572 4.340 -0.000 0.000 0.325 53 R C 0.841 177.181 176.300 0.067 0.000 1.161 53 R CA -0.141 55.961 56.100 0.003 0.000 1.022 53 R CB 0.285 30.572 30.300 -0.021 0.000 1.091 53 R HN 0.870 nan 8.270 nan 0.000 0.497 54 I N 2.138 122.757 120.570 0.083 0.000 2.617 54 I HA 0.173 4.343 4.170 -0.000 0.000 0.256 54 I C 0.412 176.708 176.117 0.297 0.000 1.167 54 I CA 0.067 61.502 61.300 0.225 0.000 1.469 54 I CB -0.047 38.124 38.000 0.285 0.000 1.098 54 I HN 0.337 nan 8.210 nan 0.000 0.436 55 W N 0.686 122.048 121.300 0.103 0.000 3.217 55 W HA 0.680 5.340 4.660 -0.000 0.000 0.323 55 W C -1.334 175.228 176.519 0.071 0.000 1.216 55 W CA -1.324 56.077 57.345 0.093 0.000 1.194 55 W CB 0.713 30.226 29.460 0.088 0.000 1.397 55 W HN -0.176 nan 8.180 nan 0.000 0.537 56 S N 1.056 116.923 115.700 0.277 0.000 2.475 56 S HA 0.332 4.801 4.470 -0.000 0.000 0.298 56 S C 0.972 175.752 174.600 0.299 0.000 1.119 56 S CA 0.199 58.458 58.200 0.099 0.000 1.085 56 S CB 1.613 64.879 63.200 0.111 0.000 1.028 56 S HN 0.574 nan 8.310 nan 0.000 0.489 57 S N 4.423 120.194 115.700 0.119 0.000 2.470 57 S HA 0.108 4.578 4.470 -0.000 0.000 0.225 57 S C 1.922 176.634 174.600 0.187 0.000 1.006 57 S CA 0.478 58.868 58.200 0.318 0.000 0.934 57 S CB -0.560 62.770 63.200 0.217 0.000 0.778 57 S HN 0.896 nan 8.310 nan 0.000 0.517 58 A N 2.376 125.262 122.820 0.109 0.000 1.835 58 A HA 0.109 4.429 4.320 -0.000 0.000 0.215 58 A C 1.807 179.446 177.584 0.093 0.000 1.199 58 A CA 1.680 53.766 52.037 0.082 0.000 0.615 58 A CB -1.602 17.429 19.000 0.052 0.000 0.838 58 A HN 0.740 nan 8.150 nan 0.000 0.444 59 T N -4.366 110.250 114.554 0.103 0.000 2.862 59 T HA 0.523 4.873 4.350 -0.000 0.000 0.276 59 T C 0.815 175.597 174.700 0.137 0.000 0.974 59 T CA -0.042 62.118 62.100 0.099 0.000 0.966 59 T CB 1.529 70.450 68.868 0.088 0.000 1.072 59 T HN 0.514 nan 8.240 nan 0.000 0.538 60 G N -0.034 108.836 108.800 0.118 0.000 3.434 60 G HA2 0.193 4.153 3.960 -0.000 0.000 0.258 60 G HA3 0.193 4.153 3.960 -0.000 0.000 0.258 60 G C 0.113 175.105 174.900 0.153 0.000 1.128 60 G CA -0.756 44.424 45.100 0.133 0.000 0.792 60 G HN 0.795 nan 8.290 nan 0.000 0.539 61 N N -0.073 118.729 118.700 0.169 0.000 2.441 61 N HA 0.326 5.066 4.740 -0.000 0.000 0.251 61 N C -0.640 175.026 175.510 0.260 0.000 1.242 61 N CA -0.232 52.922 53.050 0.174 0.000 0.898 61 N CB 1.779 40.350 38.487 0.139 0.000 1.100 61 N HN -0.112 nan 8.380 nan 0.000 0.443 62 V N 0.818 120.874 119.914 0.237 0.000 2.555 62 V HA 0.612 4.732 4.120 -0.000 0.000 0.302 62 V C 0.261 176.526 176.094 0.285 0.000 1.038 62 V CA -0.955 61.531 62.300 0.309 0.000 0.887 62 V CB 1.425 33.426 31.823 0.295 0.000 0.991 62 V HN 0.784 nan 8.190 nan 0.000 0.434 63 A N 3.148 126.163 122.820 0.325 0.000 2.286 63 A HA 0.784 5.104 4.320 -0.000 0.000 0.286 63 A C 0.300 178.098 177.584 0.357 0.000 1.097 63 A CA -0.290 51.921 52.037 0.290 0.000 0.821 63 A CB 0.676 19.853 19.000 0.295 0.000 1.076 63 A HN 0.776 nan 8.150 nan 0.000 0.490 64 S N -0.493 115.356 115.700 0.248 0.000 2.651 64 S HA 0.817 5.287 4.470 -0.000 0.000 0.291 64 S C -0.817 173.905 174.600 0.204 0.000 1.141 64 S CA -0.248 58.064 58.200 0.186 0.000 1.027 64 S CB 0.927 64.151 63.200 0.039 0.000 1.043 64 S HN 0.902 nan 8.310 nan 0.000 0.530 65 F N 0.229 120.235 119.950 0.093 0.000 2.631 65 F HA 0.825 5.352 4.527 -0.000 0.000 0.308 65 F C -1.731 173.981 175.800 -0.146 0.000 1.097 65 F CA -1.469 56.449 58.000 -0.136 0.000 0.952 65 F CB 0.861 39.763 39.000 -0.163 0.000 1.307 65 F HN 0.411 nan 8.300 nan 0.000 0.450 66 L N 2.286 123.452 121.223 -0.094 0.000 2.381 66 L HA 0.858 5.198 4.340 -0.000 0.000 0.274 66 L C -1.035 175.766 176.870 -0.114 0.000 0.988 66 L CA 0.069 54.862 54.840 -0.078 0.000 0.824 66 L CB 1.954 43.940 42.059 -0.122 0.000 1.263 66 L HN 1.047 nan 8.230 nan 0.000 0.410 67 T N 2.697 117.302 114.554 0.085 0.000 2.916 67 T HA 0.845 5.194 4.350 -0.000 0.000 0.305 67 T C -1.319 173.478 174.700 0.161 0.000 1.119 67 T CA -0.004 62.194 62.100 0.164 0.000 1.008 67 T CB 1.175 70.328 68.868 0.474 0.000 1.129 67 T HN 0.929 nan 8.240 nan 0.000 0.480 68 S N 2.992 118.824 115.700 0.219 0.000 2.541 68 S HA 0.934 5.404 4.470 -0.000 0.000 0.280 68 S C -1.127 173.673 174.600 0.333 0.000 1.112 68 S CA -0.847 57.397 58.200 0.075 0.000 0.925 68 S CB 1.340 64.530 63.200 -0.017 0.000 1.067 68 S HN 0.863 nan 8.310 nan 0.000 0.479 69 F N -1.276 118.808 119.950 0.222 0.000 2.711 69 F HA 0.902 5.429 4.527 -0.000 0.000 0.313 69 F C -0.800 175.052 175.800 0.087 0.000 1.141 69 F CA -0.944 57.208 58.000 0.254 0.000 0.941 69 F CB 1.140 40.302 39.000 0.270 0.000 1.349 69 F HN 0.764 nan 8.300 nan 0.000 0.464 70 S N 0.842 116.715 115.700 0.289 0.000 2.549 70 S HA 0.900 5.370 4.470 -0.000 0.000 0.280 70 S C -1.266 173.430 174.600 0.159 0.000 1.109 70 S CA -0.662 57.571 58.200 0.055 0.000 0.905 70 S CB 2.091 65.280 63.200 -0.019 0.000 1.081 70 S HN 1.193 nan 8.310 nan 0.000 0.477 71 F N -0.980 118.991 119.950 0.035 0.000 2.706 71 F HA 0.898 5.425 4.527 -0.000 0.000 0.328 71 F C -0.742 175.070 175.800 0.020 0.000 1.123 71 F CA -1.019 56.976 58.000 -0.008 0.000 0.978 71 F CB 1.302 40.266 39.000 -0.061 0.000 1.404 71 F HN 0.785 nan 8.300 nan 0.000 0.497 72 E N 1.511 121.940 120.200 0.382 0.000 2.321 72 E HA 0.465 4.815 4.350 -0.000 0.000 0.281 72 E C -2.038 174.720 176.600 0.264 0.000 0.910 72 E CA -0.788 55.760 56.400 0.248 0.000 0.770 72 E CB 2.040 31.803 29.700 0.106 0.000 1.225 72 E HN 0.824 nan 8.360 nan 0.000 0.417 73 M N 3.529 123.276 119.600 0.244 0.000 2.383 73 M HA 0.440 4.920 4.480 -0.000 0.000 0.325 73 M C -0.756 175.566 176.300 0.037 0.000 1.092 73 M CA -0.698 54.662 55.300 0.101 0.000 0.961 73 M CB 2.116 34.789 32.600 0.122 0.000 1.672 73 M HN 0.302 nan 8.290 nan 0.000 0.438 74 K N 1.739 122.119 120.400 -0.033 0.000 2.513 74 K HA 0.345 4.665 4.320 -0.000 0.000 0.251 74 K C -1.542 175.035 176.600 -0.038 0.000 0.939 74 K CA -0.657 55.618 56.287 -0.020 0.000 0.793 74 K CB 1.608 34.105 32.500 -0.004 0.000 1.241 74 K HN 0.477 nan 8.250 nan 0.000 0.431 75 D N 2.839 123.232 120.400 -0.012 0.000 2.400 75 D HA 0.164 4.804 4.640 -0.000 0.000 0.238 75 D C 0.016 176.327 176.300 0.019 0.000 1.157 75 D CA 0.386 54.389 54.000 0.007 0.000 0.889 75 D CB 0.486 41.297 40.800 0.020 0.000 1.199 75 D HN 0.531 nan 8.370 nan 0.000 0.436 76 I N -2.582 118.018 120.570 0.051 0.000 2.647 76 I HA 0.451 4.621 4.170 -0.000 0.000 0.295 76 I C -0.186 176.003 176.117 0.120 0.000 1.078 76 I CA -1.285 60.064 61.300 0.081 0.000 1.048 76 I CB 2.000 40.050 38.000 0.084 0.000 1.239 76 I HN 0.009 nan 8.210 nan 0.000 0.421 77 K N 3.884 124.339 120.400 0.092 0.000 2.518 77 K HA -0.033 4.287 4.320 -0.000 0.000 0.276 77 K C 0.169 176.784 176.600 0.026 0.000 0.974 77 K CA 1.066 57.385 56.287 0.052 0.000 0.986 77 K CB 0.197 32.712 32.500 0.026 0.000 0.901 77 K HN 0.902 nan 8.250 nan 0.000 0.497 78 D N 0.043 120.415 120.400 -0.047 0.000 2.955 78 D HA -0.266 4.374 4.640 -0.000 0.000 0.205 78 D C -0.652 175.516 176.300 -0.221 0.000 1.104 78 D CA 1.607 55.507 54.000 -0.167 0.000 1.005 78 D CB -1.023 39.611 40.800 -0.277 0.000 1.123 78 D HN 0.402 nan 8.370 nan 0.000 0.407 79 Y N 0.483 120.786 120.300 0.005 0.000 2.487 79 Y HA 0.427 4.977 4.550 -0.000 0.000 0.337 79 Y C 0.576 176.484 175.900 0.014 0.000 1.076 79 Y CA -1.088 57.015 58.100 0.005 0.000 1.115 79 Y CB 1.010 39.470 38.460 0.000 0.000 1.235 79 Y HN -0.357 nan 8.280 nan 0.000 0.468 80 D N 3.947 124.463 120.400 0.193 0.000 2.371 80 D HA 0.167 4.807 4.640 -0.000 0.000 0.256 80 D C -2.522 173.855 176.300 0.128 0.000 1.193 80 D CA -1.455 52.628 54.000 0.139 0.000 0.881 80 D CB 0.690 41.566 40.800 0.126 0.000 1.143 80 D HN 0.119 nan 8.370 nan 0.000 0.473 81 P HA 0.186 nan 4.420 nan 0.000 0.257 81 P C -1.168 176.209 177.300 0.129 0.000 1.227 81 P CA 0.191 63.344 63.100 0.089 0.000 0.981 81 P CB 0.371 32.114 31.700 0.072 0.000 1.044 82 A N 2.793 125.678 122.820 0.108 0.000 2.587 82 A HA 0.480 4.800 4.320 -0.000 0.000 0.293 82 A C 0.154 177.848 177.584 0.183 0.000 1.087 82 A CA -0.452 51.672 52.037 0.145 0.000 0.692 82 A CB 1.283 20.305 19.000 0.038 0.000 1.291 82 A HN 0.296 nan 8.150 nan 0.000 0.407 83 D N -0.336 120.197 120.400 0.222 0.000 2.479 83 D HA 0.399 5.039 4.640 -0.000 0.000 0.221 83 D C 0.730 177.157 176.300 0.212 0.000 1.104 83 D CA 1.449 55.559 54.000 0.183 0.000 0.849 83 D CB 1.265 42.113 40.800 0.081 0.000 1.072 83 D HN 1.259 nan 8.370 nan 0.000 0.502 84 G N 0.732 109.704 108.800 0.286 0.000 2.354 84 G HA2 0.024 3.984 3.960 -0.000 0.000 0.582 84 G HA3 0.024 3.984 3.960 -0.000 0.000 0.582 84 G C -1.356 173.552 174.900 0.013 0.000 1.316 84 G CA -0.896 44.336 45.100 0.221 0.000 0.995 84 G HN 0.036 nan 8.290 nan 0.000 0.573 85 I N 0.086 120.679 120.570 0.039 0.000 2.797 85 I HA 0.796 4.966 4.170 -0.000 0.000 0.307 85 I C -0.026 176.158 176.117 0.111 0.000 1.033 85 I CA -1.133 60.149 61.300 -0.029 0.000 1.071 85 I CB 2.156 40.038 38.000 -0.197 0.000 1.255 85 I HN 0.659 nan 8.210 nan 0.000 0.445 86 I N 3.502 124.143 120.570 0.119 0.000 2.607 86 I HA 0.358 4.527 4.170 -0.000 0.000 0.290 86 I C -1.727 174.542 176.117 0.254 0.000 1.129 86 I CA -0.614 60.783 61.300 0.161 0.000 1.042 86 I CB 2.120 40.106 38.000 -0.024 0.000 1.242 86 I HN 0.457 nan 8.210 nan 0.000 0.421 87 F N 9.660 129.690 119.950 0.132 0.000 2.405 87 F HA 0.651 5.178 4.527 -0.000 0.000 0.355 87 F C -1.244 174.566 175.800 0.017 0.000 1.121 87 F CA -0.729 57.164 58.000 -0.177 0.000 1.112 87 F CB 0.747 39.677 39.000 -0.118 0.000 1.126 87 F HN 0.318 nan 8.300 nan 0.000 0.481 88 F N 5.404 124.838 119.950 -0.860 0.000 2.650 88 F HA 0.845 5.372 4.527 0.000 0.000 0.320 88 F C -1.923 173.425 175.800 -0.753 0.000 1.091 88 F CA -1.862 55.773 58.000 -0.608 0.000 0.962 88 F CB 1.216 40.010 39.000 -0.343 0.000 1.363 88 F HN 0.220 nan 8.300 nan 0.000 0.482 89 I N 2.047 122.343 120.570 -0.456 0.000 2.466 89 I HA 0.808 4.978 4.170 -0.000 0.000 0.289 89 I C -0.489 175.490 176.117 -0.229 0.000 1.026 89 I CA -0.847 60.058 61.300 -0.659 0.000 1.078 89 I CB 1.538 39.131 38.000 -0.677 0.000 1.249 89 I HN 1.023 nan 8.210 nan 0.000 0.429 90 A N 6.597 129.253 122.820 -0.274 0.000 2.564 90 A HA 0.937 5.256 4.320 -0.000 0.000 0.288 90 A C -2.954 174.491 177.584 -0.233 0.000 1.164 90 A CA -1.806 50.153 52.037 -0.130 0.000 0.712 90 A CB 1.449 20.531 19.000 0.137 0.000 1.303 90 A HN 0.390 nan 8.150 nan 0.000 0.418 91 P HA 0.071 nan 4.420 nan 0.000 0.267 91 P C 0.519 177.738 177.300 -0.135 0.000 1.200 91 P CA 0.270 63.250 63.100 -0.201 0.000 0.772 91 P CB 0.363 31.948 31.700 -0.193 0.000 0.855 92 E N 1.681 121.810 120.200 -0.119 0.000 2.331 92 E HA -0.250 4.100 4.350 -0.000 0.000 0.199 92 E C 0.157 176.710 176.600 -0.078 0.000 1.008 92 E CA 1.532 57.871 56.400 -0.103 0.000 0.843 92 E CB -0.630 29.014 29.700 -0.092 0.000 0.761 92 E HN 0.507 nan 8.360 nan 0.000 0.507 93 D N 0.264 120.627 120.400 -0.061 0.000 2.328 93 D HA -0.020 4.620 4.640 -0.000 0.000 0.221 93 D C 0.399 176.680 176.300 -0.033 0.000 1.072 93 D CA -0.104 53.870 54.000 -0.043 0.000 0.850 93 D CB 0.144 40.926 40.800 -0.030 0.000 0.922 93 D HN -0.059 nan 8.370 nan 0.000 0.516 94 T N 0.595 115.129 114.554 -0.033 0.000 2.939 94 T HA 0.008 4.358 4.350 -0.000 0.000 0.312 94 T C -0.396 174.297 174.700 -0.013 0.000 1.064 94 T CA 0.415 62.509 62.100 -0.010 0.000 1.136 94 T CB 0.262 69.155 68.868 0.042 0.000 1.035 94 T HN 0.114 nan 8.240 nan 0.000 0.538 95 Q N 2.725 122.510 119.800 -0.025 0.000 2.482 95 Q HA 0.375 4.715 4.340 -0.000 0.000 0.286 95 Q C -0.385 175.574 176.000 -0.070 0.000 1.007 95 Q CA -0.758 55.023 55.803 -0.037 0.000 0.801 95 Q CB 1.731 30.450 28.738 -0.032 0.000 1.455 95 Q HN 0.716 nan 8.270 nan 0.000 0.398 96 I N 2.851 123.377 120.570 -0.074 0.000 2.683 96 I HA 0.005 4.175 4.170 -0.000 0.000 0.286 96 I C -1.815 174.248 176.117 -0.089 0.000 1.175 96 I CA -1.134 60.103 61.300 -0.106 0.000 1.429 96 I CB -0.028 37.919 38.000 -0.088 0.000 1.371 96 I HN 0.172 nan 8.210 nan 0.000 0.569 97 P HA -0.012 nan 4.420 nan 0.000 0.262 97 P C -0.452 176.813 177.300 -0.057 0.000 1.182 97 P CA -0.106 62.947 63.100 -0.078 0.000 0.761 97 P CB 0.455 32.099 31.700 -0.093 0.000 0.795 98 A N 3.868 126.664 122.820 -0.040 0.000 2.567 98 A HA 0.385 4.705 4.320 -0.000 0.000 0.240 98 A C 1.538 179.105 177.584 -0.029 0.000 1.053 98 A CA 0.521 52.540 52.037 -0.030 0.000 0.755 98 A CB -1.125 17.863 19.000 -0.021 0.000 0.978 98 A HN 0.927 nan 8.150 nan 0.000 0.507 99 G N 1.940 110.724 108.800 -0.027 0.000 2.283 99 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.280 99 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.280 99 G C 0.531 175.414 174.900 -0.027 0.000 1.029 99 G CA 0.812 45.897 45.100 -0.024 0.000 0.840 99 G HN 1.921 nan 8.290 nan 0.000 0.505 100 S N -0.671 115.004 115.700 -0.041 0.000 2.552 100 S HA 0.297 4.766 4.470 -0.000 0.000 0.289 100 S C 1.864 176.441 174.600 -0.039 0.000 1.304 100 S CA 0.112 58.283 58.200 -0.049 0.000 1.063 100 S CB 0.078 63.231 63.200 -0.078 0.000 0.848 100 S HN 1.106 nan 8.310 nan 0.000 0.499 101 I N 2.680 123.233 120.570 -0.028 0.000 3.735 101 I HA 0.371 4.541 4.170 -0.000 0.000 0.310 101 I C 1.281 177.381 176.117 -0.029 0.000 1.270 101 I CA 0.001 61.291 61.300 -0.017 0.000 1.207 101 I CB -1.362 36.643 38.000 0.009 0.000 1.013 101 I HN 0.872 nan 8.210 nan 0.000 0.452 102 G N 1.924 110.692 108.800 -0.052 0.000 2.591 102 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.298 102 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.298 102 G C 0.767 175.638 174.900 -0.049 0.000 1.195 102 G CA 0.510 45.569 45.100 -0.068 0.000 0.989 102 G HN 1.377 nan 8.290 nan 0.000 0.551 103 G N -0.895 107.880 108.800 -0.041 0.000 2.627 103 G HA2 0.127 4.087 3.960 -0.000 0.000 0.312 103 G HA3 0.127 4.087 3.960 -0.000 0.000 0.312 103 G C 1.884 176.796 174.900 0.020 0.000 1.299 103 G CA 2.310 47.400 45.100 -0.017 0.000 0.989 103 G HN 2.473 nan 8.290 nan 0.000 0.547 104 G N -0.466 108.409 108.800 0.125 0.000 2.708 104 G HA2 0.228 4.188 3.960 -0.000 0.000 0.210 104 G HA3 0.228 4.188 3.960 -0.000 0.000 0.210 104 G C 1.666 176.549 174.900 -0.027 0.000 1.141 104 G CA 2.121 47.345 45.100 0.207 0.000 0.788 104 G HN 1.777 nan 8.290 nan 0.000 0.531 105 T N -1.753 112.740 114.554 -0.101 0.000 3.081 105 T HA 0.185 4.535 4.350 -0.000 0.000 0.255 105 T C 1.525 176.063 174.700 -0.270 0.000 1.113 105 T CA 0.202 62.142 62.100 -0.266 0.000 1.082 105 T CB -0.181 68.577 68.868 -0.182 0.000 0.939 105 T HN 0.389 nan 8.240 nan 0.000 0.506 106 L N 0.501 121.604 121.223 -0.200 0.000 4.179 106 L HA -0.239 4.101 4.340 -0.000 0.000 0.418 106 L C 1.443 178.132 176.870 -0.303 0.000 1.168 106 L CA 0.438 55.142 54.840 -0.226 0.000 0.972 106 L CB -2.365 39.563 42.059 -0.219 0.000 2.005 106 L HN 0.686 nan 8.230 nan 0.000 0.935 107 G N -1.030 107.600 108.800 -0.283 0.000 2.148 107 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.254 107 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.254 107 G C 0.542 175.180 174.900 -0.437 0.000 0.981 107 G CA 0.701 45.621 45.100 -0.299 0.000 0.670 107 G HN 1.088 nan 8.290 nan 0.000 0.528 108 V N -2.926 116.652 119.914 -0.561 0.000 3.562 108 V HA 0.634 4.754 4.120 -0.000 0.000 0.270 108 V C 0.999 176.743 176.094 -0.583 0.000 1.418 108 V CA 1.327 63.148 62.300 -0.798 0.000 1.033 108 V CB 0.320 31.281 31.823 -1.436 0.000 0.820 108 V HN 1.381 nan 8.190 nan 0.000 0.441 109 S N 1.349 116.812 115.700 -0.394 0.000 2.806 109 S HA 0.701 5.171 4.470 -0.000 0.000 0.315 109 S C -0.636 173.887 174.600 -0.129 0.000 1.127 109 S CA 0.032 58.125 58.200 -0.179 0.000 0.918 109 S CB 2.014 65.137 63.200 -0.128 0.000 1.240 109 S HN 0.601 nan 8.310 nan 0.000 0.552 110 D N -0.667 119.697 120.400 -0.060 0.000 2.478 110 D HA 0.362 5.002 4.640 -0.000 0.000 0.263 110 D C 1.078 177.387 176.300 0.014 0.000 1.153 110 D CA -0.501 53.486 54.000 -0.023 0.000 1.038 110 D CB -0.497 40.303 40.800 -0.000 0.000 1.120 110 D HN 0.397 nan 8.370 nan 0.000 0.564 111 T N -0.563 114.022 114.554 0.052 0.000 2.737 111 T HA -0.130 4.220 4.350 -0.000 0.000 0.269 111 T C 1.349 176.175 174.700 0.210 0.000 1.040 111 T CA 1.229 63.398 62.100 0.115 0.000 1.142 111 T CB -0.119 68.790 68.868 0.070 0.000 0.861 111 T HN 0.329 nan 8.240 nan 0.000 0.456 112 K N 0.141 120.634 120.400 0.156 0.000 2.459 112 K HA 0.214 4.534 4.320 -0.000 0.000 0.193 112 K C 1.631 178.398 176.600 0.278 0.000 1.030 112 K CA 0.636 57.043 56.287 0.200 0.000 1.026 112 K CB 0.052 32.615 32.500 0.105 0.000 0.809 112 K HN 0.504 nan 8.250 nan 0.000 0.504 113 G N 0.709 109.585 108.800 0.126 0.000 2.141 113 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.231 113 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.231 113 G C 0.205 175.090 174.900 -0.025 0.000 0.984 113 G CA 0.217 45.234 45.100 -0.137 0.000 0.660 113 G HN 0.530 nan 8.290 nan 0.000 0.525 114 A N -0.712 122.127 122.820 0.032 0.000 2.281 114 A HA 1.081 5.401 4.320 -0.000 0.000 0.329 114 A C 0.776 178.425 177.584 0.108 0.000 1.122 114 A CA 0.402 52.474 52.037 0.058 0.000 0.850 114 A CB 1.680 20.697 19.000 0.028 0.000 1.207 114 A HN 2.070 nan 8.150 nan 0.000 0.495 115 G N -1.187 107.712 108.800 0.164 0.000 2.428 115 G HA2 0.462 4.422 3.960 -0.000 0.000 0.304 115 G HA3 0.462 4.422 3.960 -0.000 0.000 0.304 115 G C -1.607 173.434 174.900 0.235 0.000 1.303 115 G CA -0.568 44.684 45.100 0.254 0.000 0.825 115 G HN 1.006 nan 8.290 nan 0.000 0.484 116 H N -0.182 119.016 119.070 0.213 0.000 2.791 116 H HA 0.606 5.162 4.556 -0.000 0.000 0.272 116 H C -0.915 174.542 175.328 0.215 0.000 1.188 116 H CA -0.898 55.204 56.048 0.091 0.000 1.436 116 H CB 0.360 30.151 29.762 0.049 0.000 1.467 116 H HN 0.644 nan 8.280 nan 0.000 0.500 117 F N 1.666 121.681 119.950 0.109 0.000 2.842 117 F HA 0.507 5.034 4.527 -0.000 0.000 0.319 117 F C -2.543 173.264 175.800 0.012 0.000 1.159 117 F CA -1.048 56.950 58.000 -0.003 0.000 0.902 117 F CB 0.516 39.485 39.000 -0.051 0.000 1.311 117 F HN -0.006 nan 8.300 nan 0.000 0.453 118 V N 1.063 121.015 119.914 0.065 0.000 2.709 118 V HA 0.982 5.102 4.120 -0.000 0.000 0.308 118 V C -0.076 176.146 176.094 0.213 0.000 1.062 118 V CA 0.022 62.330 62.300 0.014 0.000 0.901 118 V CB 1.266 33.087 31.823 -0.002 0.000 1.003 118 V HN 1.430 nan 8.190 nan 0.000 0.425 119 G N 2.247 111.189 108.800 0.237 0.000 2.576 119 G HA2 0.604 4.564 3.960 -0.000 0.000 0.290 119 G HA3 0.604 4.564 3.960 -0.000 0.000 0.290 119 G C -2.037 173.003 174.900 0.234 0.000 1.442 119 G CA -0.494 44.761 45.100 0.259 0.000 0.792 119 G HN 0.550 nan 8.290 nan 0.000 0.491 120 V N 1.210 121.284 119.914 0.267 0.000 2.378 120 V HA 0.468 4.588 4.120 -0.000 0.000 0.288 120 V C -0.085 175.960 176.094 -0.081 0.000 1.016 120 V CA -0.718 61.658 62.300 0.126 0.000 0.840 120 V CB 0.930 32.925 31.823 0.286 0.000 0.994 120 V HN 0.918 nan 8.190 nan 0.000 0.431 121 E N 3.943 123.978 120.200 -0.275 0.000 2.214 121 E HA 0.642 4.992 4.350 -0.000 0.000 0.274 121 E C -1.509 174.643 176.600 -0.747 0.000 0.977 121 E CA -0.726 55.486 56.400 -0.313 0.000 0.827 121 E CB 1.658 31.289 29.700 -0.116 0.000 1.130 121 E HN 0.441 nan 8.360 nan 0.000 0.394 122 F N 1.619 121.514 119.950 -0.091 0.000 2.366 122 F HA 0.205 4.732 4.527 -0.000 0.000 0.357 122 F C -0.195 175.619 175.800 0.024 0.000 1.107 122 F CA -0.933 56.986 58.000 -0.135 0.000 1.208 122 F CB 0.902 39.747 39.000 -0.258 0.000 1.464 122 F HN 0.439 nan 8.300 nan 0.000 0.501 123 D N 1.613 121.980 120.400 -0.055 0.000 2.316 123 D HA 0.086 4.726 4.640 -0.000 0.000 0.245 123 D C 1.041 177.357 176.300 0.026 0.000 1.171 123 D CA 0.087 54.021 54.000 -0.109 0.000 0.856 123 D CB 1.360 41.913 40.800 -0.412 0.000 1.090 123 D HN 0.495 nan 8.370 nan 0.000 0.476 124 T N 1.219 115.886 114.554 0.188 0.000 3.145 124 T HA 0.149 4.499 4.350 -0.000 0.000 0.255 124 T C 0.041 174.890 174.700 0.248 0.000 1.039 124 T CA -0.365 61.864 62.100 0.215 0.000 0.928 124 T CB -0.389 68.609 68.868 0.218 0.000 1.029 124 T HN 0.341 nan 8.240 nan 0.000 0.554 125 Y N 0.595 120.978 120.300 0.137 0.000 2.470 125 Y HA 0.563 5.113 4.550 -0.000 0.000 0.341 125 Y C -0.893 175.117 175.900 0.184 0.000 1.021 125 Y CA -1.188 56.996 58.100 0.141 0.000 1.025 125 Y CB 2.207 40.739 38.460 0.120 0.000 1.266 125 Y HN 0.013 nan 8.280 nan 0.000 0.448 126 S N 4.612 119.903 115.700 -0.682 0.000 2.399 126 S HA 0.354 4.824 4.470 -0.000 0.000 0.301 126 S C -1.177 173.306 174.600 -0.194 0.000 1.093 126 S CA -0.531 57.499 58.200 -0.284 0.000 1.077 126 S CB -0.753 62.301 63.200 -0.242 0.000 0.980 126 S HN 0.680 nan 8.310 nan 0.000 0.494 127 N N 2.665 121.460 118.700 0.159 0.000 2.462 127 N HA 0.152 4.892 4.740 -0.000 0.000 0.242 127 N C 1.050 176.595 175.510 0.059 0.000 1.010 127 N CA -0.376 52.800 53.050 0.210 0.000 0.939 127 N CB 1.467 40.155 38.487 0.334 0.000 1.127 127 N HN 0.582 nan 8.380 nan 0.000 0.509 128 S N 1.619 117.319 115.700 0.000 0.000 2.447 128 S HA -0.197 4.273 4.470 -0.000 0.000 0.233 128 S C 1.533 176.081 174.600 -0.087 0.000 1.006 128 S CA 0.664 58.844 58.200 -0.033 0.000 0.957 128 S CB -0.145 63.038 63.200 -0.028 0.000 0.773 128 S HN 0.658 nan 8.310 nan 0.000 0.507 129 E N 0.822 120.891 120.200 -0.218 0.000 2.208 129 E HA -0.147 4.203 4.350 -0.000 0.000 0.193 129 E C 0.331 176.715 176.600 -0.360 0.000 0.988 129 E CA 0.886 57.065 56.400 -0.368 0.000 0.828 129 E CB -0.611 28.730 29.700 -0.599 0.000 0.763 129 E HN 0.769 nan 8.360 nan 0.000 0.478 130 Y N 1.405 121.741 120.300 0.059 0.000 2.708 130 Y HA 0.308 4.858 4.550 -0.000 0.000 0.287 130 Y C -0.085 175.843 175.900 0.047 0.000 1.145 130 Y CA -1.177 56.958 58.100 0.059 0.000 1.249 130 Y CB -0.423 38.085 38.460 0.080 0.000 1.152 130 Y HN -0.120 nan 8.280 nan 0.000 0.532 131 N N 1.017 119.779 118.700 0.103 0.000 2.714 131 N HA -0.210 4.530 4.740 -0.000 0.000 0.252 131 N C -0.988 174.547 175.510 0.042 0.000 1.014 131 N CA 1.023 54.105 53.050 0.054 0.000 0.735 131 N CB -0.862 37.653 38.487 0.046 0.000 0.924 131 N HN 0.399 nan 8.380 nan 0.000 0.540 132 D N 0.535 120.970 120.400 0.058 0.000 2.372 132 D HA 0.250 4.890 4.640 -0.000 0.000 0.243 132 D C -1.739 174.488 176.300 -0.121 0.000 1.121 132 D CA -0.916 53.082 54.000 -0.004 0.000 0.898 132 D CB 0.488 41.359 40.800 0.117 0.000 1.202 132 D HN 0.132 nan 8.370 nan 0.000 0.428 133 P HA 0.116 nan 4.420 nan 0.000 0.270 133 P C -2.008 175.212 177.300 -0.134 0.000 1.223 133 P CA -0.941 62.018 63.100 -0.235 0.000 0.785 133 P CB 0.112 31.603 31.700 -0.348 0.000 0.923 134 P HA -0.064 nan 4.420 nan 0.000 0.226 134 P C 0.349 177.646 177.300 -0.004 0.000 1.153 134 P CA 1.319 64.396 63.100 -0.037 0.000 0.777 134 P CB -0.141 31.544 31.700 -0.026 0.000 0.794 135 T N -4.330 110.250 114.554 0.044 0.000 2.905 135 T HA 0.374 4.724 4.350 -0.000 0.000 0.283 135 T C -0.151 174.710 174.700 0.269 0.000 1.031 135 T CA -0.989 61.175 62.100 0.106 0.000 1.002 135 T CB 0.663 69.591 68.868 0.100 0.000 1.200 135 T HN -0.279 nan 8.240 nan 0.000 0.560 136 D N 1.764 122.297 120.400 0.223 0.000 2.390 136 D HA 0.271 4.911 4.640 -0.000 0.000 0.236 136 D C 0.378 176.973 176.300 0.491 0.000 1.189 136 D CA 0.769 54.944 54.000 0.291 0.000 0.887 136 D CB 0.147 41.024 40.800 0.128 0.000 1.198 136 D HN 0.866 nan 8.370 nan 0.000 0.444 137 H N -3.259 116.067 119.070 0.427 0.000 2.987 137 H HA 0.403 4.959 4.556 -0.000 0.000 0.316 137 H C -1.672 173.792 175.328 0.227 0.000 1.380 137 H CA -0.904 55.359 56.048 0.359 0.000 1.160 137 H CB -0.118 29.754 29.762 0.183 0.000 1.865 137 H HN 0.079 nan 8.280 nan 0.000 0.521 138 V N 0.600 120.598 119.914 0.140 0.000 2.459 138 V HA 0.727 4.847 4.120 -0.000 0.000 0.295 138 V C 0.639 176.719 176.094 -0.023 0.000 1.029 138 V CA 0.141 62.316 62.300 -0.209 0.000 0.874 138 V CB 1.270 32.897 31.823 -0.328 0.000 0.985 138 V HN 1.053 nan 8.190 nan 0.000 0.438 139 G N 3.266 112.018 108.800 -0.080 0.000 2.672 139 G HA2 0.778 4.738 3.960 -0.000 0.000 0.292 139 G HA3 0.778 4.738 3.960 -0.000 0.000 0.292 139 G C -1.580 173.318 174.900 -0.002 0.000 1.375 139 G CA -0.686 44.438 45.100 0.040 0.000 0.890 139 G HN 0.572 nan 8.290 nan 0.000 0.476 140 I N 1.081 121.676 120.570 0.040 0.000 2.378 140 I HA 0.300 4.470 4.170 -0.000 0.000 0.291 140 I C -1.144 175.006 176.117 0.056 0.000 0.992 140 I CA -0.682 60.654 61.300 0.060 0.000 1.154 140 I CB 2.068 40.110 38.000 0.070 0.000 1.315 140 I HN 0.201 nan 8.210 nan 0.000 0.448 141 D N 6.139 126.581 120.400 0.070 0.000 2.308 141 D HA 0.408 5.048 4.640 -0.000 0.000 0.242 141 D C -0.695 175.525 176.300 -0.132 0.000 1.059 141 D CA -0.147 53.868 54.000 0.025 0.000 0.830 141 D CB 2.459 43.376 40.800 0.195 0.000 1.161 141 D HN 0.016 nan 8.370 nan 0.000 0.494 142 V N 3.796 123.587 119.914 -0.205 0.000 2.304 142 V HA 0.240 4.360 4.120 -0.000 0.000 0.278 142 V C 0.171 176.011 176.094 -0.423 0.000 1.018 142 V CA -0.908 61.223 62.300 -0.282 0.000 0.814 142 V CB 0.495 32.240 31.823 -0.131 0.000 1.021 142 V HN 0.568 nan 8.190 nan 0.000 0.440 143 N N 1.781 119.992 118.700 -0.814 0.000 2.714 143 N HA -0.185 4.555 4.740 -0.000 0.000 0.250 143 N C 0.027 175.282 175.510 -0.425 0.000 1.117 143 N CA 1.573 54.200 53.050 -0.705 0.000 0.719 143 N CB -0.727 37.584 38.487 -0.295 0.000 1.081 143 N HN 0.894 nan 8.380 nan 0.000 0.557 144 S N -1.614 113.853 115.700 -0.388 0.000 2.586 144 S HA 0.395 4.865 4.470 -0.000 0.000 0.277 144 S C 0.426 175.093 174.600 0.111 0.000 1.131 144 S CA -0.202 57.988 58.200 -0.016 0.000 0.848 144 S CB 1.143 64.323 63.200 -0.034 0.000 1.091 144 S HN 0.321 nan 8.310 nan 0.000 0.453 145 V N 0.134 120.092 119.914 0.074 0.000 3.646 145 V HA 0.391 4.511 4.120 -0.000 0.000 0.277 145 V C 0.443 176.571 176.094 0.057 0.000 1.274 145 V CA 0.718 63.029 62.300 0.019 0.000 1.164 145 V CB -0.542 31.153 31.823 -0.213 0.000 0.926 145 V HN 0.727 nan 8.190 nan 0.000 0.442 146 D N 1.774 122.219 120.400 0.074 0.000 2.500 146 D HA 0.236 4.876 4.640 -0.000 0.000 0.219 146 D C 0.217 176.555 176.300 0.063 0.000 1.137 146 D CA 0.127 54.190 54.000 0.106 0.000 0.946 146 D CB 0.546 41.416 40.800 0.117 0.000 1.022 146 D HN 0.379 nan 8.370 nan 0.000 0.518 147 S N 1.572 117.317 115.700 0.077 0.000 2.558 147 S HA -0.020 4.450 4.470 -0.000 0.000 0.293 147 S C 1.810 176.432 174.600 0.036 0.000 1.292 147 S CA -0.661 57.575 58.200 0.060 0.000 1.063 147 S CB 1.617 64.868 63.200 0.085 0.000 0.831 147 S HN 0.346 nan 8.310 nan 0.000 0.499 148 V N 2.736 122.664 119.914 0.023 0.000 2.515 148 V HA -0.002 4.118 4.120 -0.000 0.000 0.250 148 V C 0.999 177.106 176.094 0.022 0.000 1.058 148 V CA 1.564 63.873 62.300 0.015 0.000 1.064 148 V CB -0.407 31.421 31.823 0.008 0.000 0.675 148 V HN 0.786 nan 8.190 nan 0.000 0.461 149 K N -0.283 120.136 120.400 0.031 0.000 2.569 149 K HA 0.429 4.748 4.320 -0.000 0.000 0.259 149 K C -1.023 175.604 176.600 0.045 0.000 0.932 149 K CA -0.197 56.109 56.287 0.033 0.000 0.833 149 K CB 2.197 34.717 32.500 0.033 0.000 1.340 149 K HN 0.223 nan 8.250 nan 0.000 0.429 150 T N -1.100 113.479 114.554 0.042 0.000 2.883 150 T HA 0.669 5.019 4.350 -0.000 0.000 0.296 150 T C -1.425 173.316 174.700 0.070 0.000 1.117 150 T CA -0.767 61.374 62.100 0.069 0.000 1.006 150 T CB 1.816 70.710 68.868 0.043 0.000 1.191 150 T HN 0.271 nan 8.240 nan 0.000 0.508 151 V N 2.304 122.285 119.914 0.111 0.000 2.733 151 V HA 0.617 4.737 4.120 -0.000 0.000 0.306 151 V C -2.741 173.479 176.094 0.209 0.000 1.084 151 V CA -2.378 59.997 62.300 0.124 0.000 0.905 151 V CB 2.363 34.247 31.823 0.102 0.000 1.010 151 V HN 0.910 nan 8.190 nan 0.000 0.424 152 P HA 0.192 nan 4.420 nan 0.000 0.266 152 P C -1.406 176.114 177.300 0.365 0.000 1.195 152 P CA 0.445 63.692 63.100 0.245 0.000 0.768 152 P CB 0.315 32.107 31.700 0.153 0.000 0.838 153 W N 2.999 124.387 121.300 0.147 0.000 2.988 153 W HA 0.517 5.177 4.660 -0.000 0.000 0.355 153 W C -1.886 174.714 176.519 0.134 0.000 1.233 153 W CA -0.520 56.913 57.345 0.146 0.000 1.176 153 W CB 1.341 30.910 29.460 0.182 0.000 1.477 153 W HN 0.306 nan 8.180 nan 0.000 0.582 154 N N 1.726 119.958 118.700 -0.780 0.000 2.454 154 N HA 0.392 5.132 4.740 -0.000 0.000 0.291 154 N C -2.019 172.793 175.510 -1.164 0.000 1.079 154 N CA -0.331 52.308 53.050 -0.684 0.000 0.893 154 N CB 2.248 40.547 38.487 -0.314 0.000 1.512 154 N HN 0.359 nan 8.380 nan 0.000 0.497 155 S N 2.652 117.832 115.700 -0.866 0.000 2.475 155 S HA 0.487 4.957 4.470 -0.000 0.000 0.281 155 S C -0.797 173.639 174.600 -0.274 0.000 1.198 155 S CA -0.482 57.333 58.200 -0.641 0.000 1.063 155 S CB 0.189 63.214 63.200 -0.293 0.000 0.972 155 S HN 0.378 nan 8.310 nan 0.000 0.486 156 V N 5.262 125.071 119.914 -0.174 0.000 2.357 156 V HA 0.352 4.472 4.120 -0.000 0.000 0.284 156 V C 0.520 176.600 176.094 -0.024 0.000 1.018 156 V CA -0.790 61.459 62.300 -0.085 0.000 0.841 156 V CB 1.292 33.069 31.823 -0.076 0.000 0.991 156 V HN 0.947 nan 8.190 nan 0.000 0.437 157 S N 4.448 120.137 115.700 -0.018 0.000 2.596 157 S HA 0.329 4.799 4.470 -0.000 0.000 0.298 157 S C 1.444 176.047 174.600 0.005 0.000 1.255 157 S CA 1.011 59.212 58.200 0.001 0.000 1.083 157 S CB -0.255 62.945 63.200 -0.001 0.000 0.837 157 S HN 1.965 nan 8.310 nan 0.000 0.499 158 G N 2.967 111.777 108.800 0.017 0.000 2.179 158 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.260 158 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.260 158 G C 0.286 175.194 174.900 0.013 0.000 0.977 158 G CA 0.145 45.254 45.100 0.016 0.000 0.641 158 G HN 1.491 nan 8.290 nan 0.000 0.533 159 A N -0.245 122.581 122.820 0.011 0.000 2.322 159 A HA 0.721 5.040 4.320 -0.000 0.000 0.269 159 A C 0.460 178.031 177.584 -0.022 0.000 1.094 159 A CA 0.178 52.211 52.037 -0.006 0.000 0.807 159 A CB 1.187 20.181 19.000 -0.010 0.000 1.047 159 A HN 1.106 nan 8.150 nan 0.000 0.487 160 V N 2.832 122.715 119.914 -0.051 0.000 2.406 160 V HA 0.330 4.450 4.120 -0.000 0.000 0.272 160 V C 0.017 175.995 176.094 -0.192 0.000 1.043 160 V CA -0.254 61.984 62.300 -0.104 0.000 0.915 160 V CB 1.010 32.795 31.823 -0.063 0.000 0.988 160 V HN 0.599 nan 8.190 nan 0.000 0.466 161 V N 5.567 125.226 119.914 -0.425 0.000 2.547 161 V HA 0.516 4.636 4.120 -0.000 0.000 0.299 161 V C -0.048 175.735 176.094 -0.517 0.000 1.040 161 V CA -0.973 61.013 62.300 -0.524 0.000 0.913 161 V CB 1.854 33.173 31.823 -0.840 0.000 0.992 161 V HN 0.826 nan 8.190 nan 0.000 0.449 162 K N 2.576 122.779 120.400 -0.328 0.000 2.270 162 K HA 0.836 5.156 4.320 -0.000 0.000 0.255 162 K C -1.512 174.901 176.600 -0.311 0.000 0.936 162 K CA -0.638 55.483 56.287 -0.276 0.000 0.809 162 K CB 2.423 34.828 32.500 -0.159 0.000 1.131 162 K HN 0.441 nan 8.250 nan 0.000 0.427 163 V N 1.386 121.025 119.914 -0.458 0.000 2.789 163 V HA 0.487 4.607 4.120 -0.000 0.000 0.311 163 V C -0.731 175.098 176.094 -0.443 0.000 1.073 163 V CA -0.796 61.218 62.300 -0.476 0.000 0.921 163 V CB 2.345 33.714 31.823 -0.758 0.000 1.009 163 V HN 0.819 nan 8.190 nan 0.000 0.426 164 T N 2.762 117.181 114.554 -0.225 0.000 2.881 164 T HA 0.731 5.081 4.350 -0.000 0.000 0.290 164 T C -0.889 173.788 174.700 -0.039 0.000 1.000 164 T CA -0.487 61.537 62.100 -0.126 0.000 0.978 164 T CB 1.854 70.677 68.868 -0.075 0.000 0.997 164 T HN 0.422 nan 8.240 nan 0.000 0.443 165 V N 3.885 123.813 119.914 0.023 0.000 2.709 165 V HA 0.628 4.748 4.120 -0.000 0.000 0.308 165 V C -0.784 175.352 176.094 0.068 0.000 1.062 165 V CA -0.837 61.530 62.300 0.112 0.000 0.901 165 V CB 2.026 34.011 31.823 0.269 0.000 1.003 165 V HN 0.811 nan 8.190 nan 0.000 0.425 166 I N 3.808 124.374 120.570 -0.005 0.000 2.498 166 I HA 0.449 4.619 4.170 -0.000 0.000 0.290 166 I C -1.611 174.373 176.117 -0.223 0.000 1.032 166 I CA -0.748 60.475 61.300 -0.128 0.000 1.073 166 I CB 2.189 40.129 38.000 -0.100 0.000 1.251 166 I HN 0.653 nan 8.210 nan 0.000 0.426 167 Y N 5.082 125.007 120.300 -0.626 0.000 2.328 167 Y HA 0.404 4.954 4.550 -0.000 0.000 0.336 167 Y C -0.739 174.968 175.900 -0.321 0.000 0.960 167 Y CA -0.823 56.929 58.100 -0.580 0.000 1.134 167 Y CB 1.343 39.207 38.460 -0.993 0.000 1.166 167 Y HN 0.533 nan 8.280 nan 0.000 0.464 168 D N 3.240 123.250 120.400 -0.650 0.000 2.359 168 D HA 0.172 4.812 4.640 -0.000 0.000 0.230 168 D C 0.846 176.850 176.300 -0.492 0.000 1.118 168 D CA 0.137 53.892 54.000 -0.408 0.000 0.844 168 D CB 1.357 41.987 40.800 -0.284 0.000 1.059 168 D HN 0.590 nan 8.370 nan 0.000 0.493 169 S N 2.444 118.029 115.700 -0.193 0.000 2.365 169 S HA -0.286 4.184 4.470 -0.000 0.000 0.225 169 S C 1.996 176.552 174.600 -0.074 0.000 1.039 169 S CA 1.496 59.672 58.200 -0.038 0.000 1.033 169 S CB -0.854 62.416 63.200 0.116 0.000 0.887 169 S HN 0.531 nan 8.310 nan 0.000 0.447 170 S N 2.424 118.079 115.700 -0.075 0.000 2.370 170 S HA -0.163 4.307 4.470 -0.000 0.000 0.226 170 S C 2.135 176.685 174.600 -0.083 0.000 1.033 170 S CA 1.726 59.892 58.200 -0.058 0.000 1.011 170 S CB -1.714 61.459 63.200 -0.046 0.000 0.852 170 S HN 0.872 nan 8.310 nan 0.000 0.457 171 T N -1.549 112.926 114.554 -0.132 0.000 3.054 171 T HA 0.290 4.640 4.350 -0.000 0.000 0.259 171 T C 0.605 175.217 174.700 -0.147 0.000 1.092 171 T CA 0.474 62.502 62.100 -0.121 0.000 1.121 171 T CB -0.570 68.226 68.868 -0.120 0.000 0.912 171 T HN 0.497 nan 8.240 nan 0.000 0.489 172 K N 1.045 121.282 120.400 -0.271 0.000 3.299 172 K HA -0.103 4.217 4.320 -0.000 0.000 0.284 172 K C -0.801 175.598 176.600 -0.335 0.000 1.235 172 K CA 0.627 56.723 56.287 -0.318 0.000 0.833 172 K CB -2.449 30.045 32.500 -0.010 0.000 1.330 172 K HN 0.510 nan 8.250 nan 0.000 0.510 173 T N 1.268 115.569 114.554 -0.421 0.000 2.771 173 T HA 0.412 4.762 4.350 -0.000 0.000 0.291 173 T C -0.186 174.384 174.700 -0.217 0.000 0.954 173 T CA -0.674 61.290 62.100 -0.226 0.000 1.045 173 T CB 1.270 70.041 68.868 -0.161 0.000 0.917 173 T HN 0.196 nan 8.240 nan 0.000 0.484 174 L N 3.672 124.921 121.223 0.042 0.000 2.265 174 L HA 0.559 4.898 4.340 -0.000 0.000 0.289 174 L C -0.395 176.530 176.870 0.092 0.000 1.033 174 L CA 0.119 55.070 54.840 0.184 0.000 0.814 174 L CB 0.915 43.181 42.059 0.346 0.000 1.203 174 L HN 0.552 nan 8.230 nan 0.000 0.423 175 S N 3.930 119.662 115.700 0.055 0.000 2.473 175 S HA 0.777 5.247 4.470 -0.000 0.000 0.307 175 S C -0.832 173.810 174.600 0.069 0.000 1.094 175 S CA -0.600 57.625 58.200 0.042 0.000 1.070 175 S CB 1.797 64.995 63.200 -0.004 0.000 1.019 175 S HN 0.401 nan 8.310 nan 0.000 0.480 176 V N 2.121 122.080 119.914 0.075 0.000 2.540 176 V HA 0.838 4.958 4.120 -0.000 0.000 0.302 176 V C -0.224 175.902 176.094 0.053 0.000 1.035 176 V CA -0.757 61.594 62.300 0.086 0.000 0.873 176 V CB 1.575 33.469 31.823 0.120 0.000 0.992 176 V HN 0.971 nan 8.190 nan 0.000 0.428 177 A N 4.409 127.247 122.820 0.032 0.000 2.319 177 A HA 0.850 5.170 4.320 -0.000 0.000 0.310 177 A C -0.886 176.704 177.584 0.009 0.000 1.152 177 A CA -0.525 51.523 52.037 0.019 0.000 0.783 177 A CB 1.452 20.453 19.000 0.000 0.000 1.184 177 A HN 0.672 nan 8.150 nan 0.000 0.474 178 V N 2.353 122.289 119.914 0.036 0.000 2.417 178 V HA 0.490 4.610 4.120 -0.000 0.000 0.291 178 V C 0.112 176.239 176.094 0.056 0.000 1.024 178 V CA -0.314 62.008 62.300 0.036 0.000 0.861 178 V CB 1.758 33.616 31.823 0.057 0.000 0.985 178 V HN 0.872 nan 8.190 nan 0.000 0.436 179 T N 5.149 119.710 114.554 0.011 0.000 2.770 179 T HA 0.332 4.682 4.350 -0.000 0.000 0.297 179 T C 0.227 174.959 174.700 0.052 0.000 0.997 179 T CA -0.387 61.729 62.100 0.026 0.000 0.949 179 T CB 0.030 68.887 68.868 -0.018 0.000 0.941 179 T HN 0.643 nan 8.240 nan 0.000 0.457 180 N N 2.044 120.814 118.700 0.116 0.000 2.317 180 N HA 0.015 4.755 4.740 -0.000 0.000 0.245 180 N C 1.113 176.647 175.510 0.041 0.000 1.294 180 N CA -0.405 52.717 53.050 0.121 0.000 0.924 180 N CB 0.777 39.349 38.487 0.142 0.000 1.186 180 N HN 0.598 nan 8.380 nan 0.000 0.495 181 D N 0.332 120.747 120.400 0.023 0.000 2.117 181 D HA -0.153 4.487 4.640 -0.000 0.000 0.197 181 D C 1.162 177.465 176.300 0.004 0.000 0.987 181 D CA 1.337 55.337 54.000 0.001 0.000 0.829 181 D CB -0.161 40.635 40.800 -0.007 0.000 0.961 181 D HN 0.685 nan 8.370 nan 0.000 0.460 182 N N -1.483 117.223 118.700 0.010 0.000 2.485 182 N HA 0.055 4.795 4.740 -0.000 0.000 0.199 182 N C 1.303 176.822 175.510 0.015 0.000 1.236 182 N CA 0.549 53.604 53.050 0.009 0.000 0.852 182 N CB 0.249 38.741 38.487 0.008 0.000 1.018 182 N HN 0.222 nan 8.380 nan 0.000 0.457 183 G N 0.112 108.922 108.800 0.017 0.000 2.212 183 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.266 183 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.266 183 G C -0.344 174.573 174.900 0.029 0.000 0.978 183 G CA 0.409 45.520 45.100 0.018 0.000 0.632 183 G HN 0.501 nan 8.290 nan 0.000 0.537 184 D N 0.781 121.206 120.400 0.042 0.000 2.414 184 D HA 0.508 5.148 4.640 -0.000 0.000 0.242 184 D C 1.041 177.388 176.300 0.078 0.000 1.129 184 D CA 0.365 54.400 54.000 0.058 0.000 0.885 184 D CB 0.760 41.599 40.800 0.067 0.000 1.198 184 D HN 0.780 nan 8.370 nan 0.000 0.437 185 I N -1.684 118.931 120.570 0.075 0.000 2.493 185 I HA 0.553 4.722 4.170 -0.000 0.000 0.298 185 I C -0.473 175.707 176.117 0.105 0.000 0.998 185 I CA -0.597 60.752 61.300 0.082 0.000 1.137 185 I CB 2.187 40.217 38.000 0.049 0.000 1.310 185 I HN -0.016 nan 8.210 nan 0.000 0.445 186 T N 3.564 118.194 114.554 0.127 0.000 2.829 186 T HA 0.656 5.006 4.350 -0.000 0.000 0.280 186 T C -0.089 174.661 174.700 0.083 0.000 0.999 186 T CA -0.569 61.612 62.100 0.134 0.000 0.983 186 T CB 1.602 70.597 68.868 0.212 0.000 0.968 186 T HN 0.897 nan 8.240 nan 0.000 0.446 187 T N 0.420 115.016 114.554 0.071 0.000 2.906 187 T HA 0.826 5.176 4.350 -0.000 0.000 0.295 187 T C -0.864 173.865 174.700 0.049 0.000 1.061 187 T CA -0.862 61.268 62.100 0.051 0.000 1.000 187 T CB 1.531 70.423 68.868 0.039 0.000 1.103 187 T HN 0.663 nan 8.240 nan 0.000 0.486 188 I N 1.053 121.649 120.570 0.043 0.000 2.722 188 I HA 0.692 4.862 4.170 -0.000 0.000 0.292 188 I C -1.640 174.505 176.117 0.046 0.000 1.267 188 I CA -0.857 60.468 61.300 0.042 0.000 1.036 188 I CB 1.744 39.765 38.000 0.035 0.000 1.281 188 I HN 1.195 nan 8.210 nan 0.000 0.423 189 A N 5.532 128.377 122.820 0.041 0.000 2.515 189 A HA 0.838 5.158 4.320 -0.000 0.000 0.298 189 A C -1.487 176.122 177.584 0.042 0.000 1.059 189 A CA -0.450 51.611 52.037 0.041 0.000 0.698 189 A CB 2.112 21.124 19.000 0.020 0.000 1.289 189 A HN 0.616 nan 8.150 nan 0.000 0.404 190 Q N 0.661 120.493 119.800 0.054 0.000 2.353 190 Q HA 0.556 4.896 4.340 -0.000 0.000 0.275 190 Q C -1.983 174.052 176.000 0.059 0.000 1.029 190 Q CA -0.444 55.390 55.803 0.052 0.000 0.848 190 Q CB 2.124 30.899 28.738 0.063 0.000 1.390 190 Q HN 0.760 nan 8.270 nan 0.000 0.401 191 V N 3.529 123.467 119.914 0.040 0.000 2.455 191 V HA 0.495 4.615 4.120 -0.000 0.000 0.273 191 V C -0.581 175.563 176.094 0.083 0.000 1.045 191 V CA -0.202 62.123 62.300 0.042 0.000 0.976 191 V CB 1.058 32.889 31.823 0.013 0.000 0.993 191 V HN 0.613 nan 8.190 nan 0.000 0.475 192 V N 3.915 123.923 119.914 0.157 0.000 2.524 192 V HA 0.323 4.442 4.120 -0.000 0.000 0.297 192 V C -0.437 175.790 176.094 0.223 0.000 1.035 192 V CA -0.777 61.625 62.300 0.170 0.000 0.867 192 V CB 1.915 33.849 31.823 0.185 0.000 1.004 192 V HN 0.815 nan 8.190 nan 0.000 0.426 193 D N 4.279 124.750 120.400 0.118 0.000 2.453 193 D HA 0.268 4.908 4.640 -0.000 0.000 0.223 193 D C 1.183 177.518 176.300 0.057 0.000 1.183 193 D CA -0.000 54.060 54.000 0.101 0.000 0.933 193 D CB 0.898 41.711 40.800 0.022 0.000 1.038 193 D HN 0.461 nan 8.370 nan 0.000 0.513 194 L N 3.027 124.301 121.223 0.085 0.000 2.043 194 L HA -0.195 4.145 4.340 -0.000 0.000 0.212 194 L C 2.327 179.187 176.870 -0.016 0.000 1.075 194 L CA 1.139 55.987 54.840 0.012 0.000 0.752 194 L CB -0.335 41.679 42.059 -0.074 0.000 0.891 194 L HN 0.409 nan 8.230 nan 0.000 0.432 195 K N 0.140 120.443 120.400 -0.162 0.000 2.360 195 K HA -0.156 4.163 4.320 -0.000 0.000 0.201 195 K C 1.799 178.093 176.600 -0.510 0.000 1.046 195 K CA 1.128 57.001 56.287 -0.690 0.000 0.945 195 K CB 0.108 32.149 32.500 -0.764 0.000 0.750 195 K HN 0.320 nan 8.250 nan 0.000 0.464 196 A N 0.324 123.016 122.820 -0.215 0.000 2.014 196 A HA 0.067 4.387 4.320 -0.000 0.000 0.210 196 A C 1.504 179.070 177.584 -0.030 0.000 1.188 196 A CA 0.271 52.230 52.037 -0.130 0.000 0.731 196 A CB 0.173 19.118 19.000 -0.093 0.000 0.858 196 A HN 0.078 nan 8.150 nan 0.000 0.464 197 K N -0.628 119.778 120.400 0.010 0.000 2.356 197 K HA 0.390 4.710 4.320 -0.000 0.000 0.195 197 K C -0.094 176.633 176.600 0.211 0.000 1.037 197 K CA 0.372 56.706 56.287 0.079 0.000 1.014 197 K CB 0.178 32.700 32.500 0.036 0.000 0.815 197 K HN 0.417 nan 8.250 nan 0.000 0.507 198 L N 1.396 122.727 121.223 0.179 0.000 2.376 198 L HA 0.393 4.733 4.340 -0.000 0.000 0.258 198 L C -2.511 174.572 176.870 0.355 0.000 1.013 198 L CA -2.329 52.620 54.840 0.182 0.000 0.822 198 L CB 2.489 44.576 42.059 0.047 0.000 1.388 198 L HN -0.177 nan 8.230 nan 0.000 0.413 199 P HA 0.119 nan 4.420 nan 0.000 0.274 199 P C -0.143 177.188 177.300 0.052 0.000 1.260 199 P CA -0.229 62.993 63.100 0.204 0.000 0.793 199 P CB 0.740 32.469 31.700 0.049 0.000 1.048 200 E N -0.219 119.738 120.200 -0.406 0.000 2.110 200 E HA -0.132 4.218 4.350 -0.000 0.000 0.193 200 E C 0.440 176.801 176.600 -0.398 0.000 0.988 200 E CA 1.115 56.956 56.400 -0.933 0.000 0.804 200 E CB -0.075 29.018 29.700 -1.012 0.000 0.745 200 E HN 0.349 nan 8.360 nan 0.000 0.458 201 R N 0.750 121.106 120.500 -0.240 0.000 2.338 201 R HA 0.330 4.670 4.340 -0.000 0.000 0.317 201 R C -0.580 175.643 176.300 -0.128 0.000 0.968 201 R CA -0.438 55.575 56.100 -0.145 0.000 0.849 201 R CB 1.753 31.981 30.300 -0.121 0.000 1.128 201 R HN -0.063 nan 8.270 nan 0.000 0.448 202 V N -1.126 118.713 119.914 -0.124 0.000 3.167 202 V HA 0.656 4.776 4.120 -0.000 0.000 0.310 202 V C -0.863 175.108 176.094 -0.205 0.000 1.207 202 V CA -1.140 61.033 62.300 -0.212 0.000 1.059 202 V CB 2.454 34.070 31.823 -0.345 0.000 1.079 202 V HN 0.593 nan 8.190 nan 0.000 0.446 203 K N 0.515 120.720 120.400 -0.325 0.000 2.375 203 K HA 0.717 5.037 4.320 -0.000 0.000 0.249 203 K C -1.974 174.307 176.600 -0.532 0.000 0.942 203 K CA -0.374 55.757 56.287 -0.259 0.000 0.806 203 K CB 2.363 34.748 32.500 -0.192 0.000 1.227 203 K HN 0.610 nan 8.250 nan 0.000 0.430 204 F N 0.278 120.043 119.950 -0.308 0.000 2.480 204 F HA 0.671 5.198 4.527 -0.000 0.000 0.329 204 F C 0.827 176.292 175.800 -0.558 0.000 1.091 204 F CA -0.079 57.635 58.000 -0.478 0.000 0.972 204 F CB 2.279 41.156 39.000 -0.204 0.000 1.150 204 F HN 0.661 nan 8.300 nan 0.000 0.467 205 G N 1.313 109.509 108.800 -1.007 0.000 2.489 205 G HA2 0.562 4.522 3.960 -0.000 0.000 0.305 205 G HA3 0.562 4.522 3.960 -0.000 0.000 0.305 205 G C -2.212 171.906 174.900 -1.304 0.000 1.311 205 G CA -0.769 43.729 45.100 -1.003 0.000 0.813 205 G HN 0.287 nan 8.290 nan 0.000 0.480 206 F N 0.073 119.780 119.950 -0.405 0.000 2.546 206 F HA 0.820 5.347 4.527 -0.000 0.000 0.320 206 F C 0.502 176.327 175.800 0.041 0.000 1.076 206 F CA -0.829 57.069 58.000 -0.169 0.000 0.928 206 F CB 2.720 41.532 39.000 -0.313 0.000 1.189 206 F HN 0.496 nan 8.300 nan 0.000 0.465 207 S N 1.319 117.139 115.700 0.200 0.000 2.540 207 S HA 0.915 5.385 4.470 -0.000 0.000 0.275 207 S C -1.368 173.158 174.600 -0.124 0.000 1.123 207 S CA -0.339 57.858 58.200 -0.006 0.000 0.907 207 S CB 1.362 64.438 63.200 -0.207 0.000 1.081 207 S HN 1.010 nan 8.310 nan 0.000 0.476 208 A N 2.335 125.027 122.820 -0.214 0.000 2.498 208 A HA 0.948 5.267 4.320 -0.000 0.000 0.298 208 A C -0.470 176.900 177.584 -0.357 0.000 1.075 208 A CA -0.473 51.320 52.037 -0.406 0.000 0.714 208 A CB 1.671 20.246 19.000 -0.708 0.000 1.299 208 A HN 1.602 nan 8.150 nan 0.000 0.407 209 S N -0.284 115.201 115.700 -0.359 0.000 2.638 209 S HA 0.948 5.418 4.470 -0.000 0.000 0.274 209 S C -0.179 174.357 174.600 -0.107 0.000 1.157 209 S CA -0.166 57.916 58.200 -0.196 0.000 0.826 209 S CB 1.424 64.532 63.200 -0.153 0.000 1.139 209 S HN 2.212 nan 8.310 nan 0.000 0.474 210 G N -0.033 108.730 108.800 -0.062 0.000 2.727 210 G HA2 0.777 4.737 3.960 -0.000 0.000 0.289 210 G HA3 0.777 4.737 3.960 -0.000 0.000 0.289 210 G C -0.685 174.180 174.900 -0.058 0.000 1.418 210 G CA -0.184 44.897 45.100 -0.032 0.000 0.818 210 G HN 1.566 nan 8.290 nan 0.000 0.486 211 S N -1.440 114.220 115.700 -0.066 0.000 2.971 211 S HA 0.507 4.977 4.470 -0.000 0.000 0.320 211 S C 1.248 175.821 174.600 -0.045 0.000 1.111 211 S CA -0.281 57.884 58.200 -0.059 0.000 0.870 211 S CB 0.814 63.971 63.200 -0.072 0.000 1.331 211 S HN 0.768 nan 8.310 nan 0.000 0.635 212 L N 0.382 121.595 121.223 -0.016 0.000 2.027 212 L HA 0.185 4.525 4.340 -0.000 0.000 0.206 212 L C 2.087 179.016 176.870 0.099 0.000 1.074 212 L CA 2.063 56.922 54.840 0.032 0.000 0.745 212 L CB -1.004 41.075 42.059 0.034 0.000 0.898 212 L HN 0.925 nan 8.230 nan 0.000 0.433 213 G N -1.355 107.492 108.800 0.079 0.000 2.656 213 G HA2 0.069 4.029 3.960 -0.000 0.000 0.211 213 G HA3 0.069 4.029 3.960 -0.000 0.000 0.211 213 G C 0.734 175.741 174.900 0.179 0.000 1.137 213 G CA 0.419 45.615 45.100 0.161 0.000 0.802 213 G HN 0.465 nan 8.290 nan 0.000 0.527 214 G N 0.570 109.387 108.800 0.029 0.000 2.356 214 G HA2 0.604 4.564 3.960 -0.000 0.000 0.312 214 G HA3 0.604 4.564 3.960 -0.000 0.000 0.312 214 G C -0.489 174.389 174.900 -0.036 0.000 1.096 214 G CA -0.614 44.480 45.100 -0.010 0.000 0.950 214 G HN 0.274 nan 8.290 nan 0.000 0.428 215 R N 1.705 122.181 120.500 -0.040 0.000 2.604 215 R HA 0.548 4.888 4.340 -0.000 0.000 0.270 215 R C -0.884 175.370 176.300 -0.077 0.000 1.052 215 R CA -0.882 55.136 56.100 -0.138 0.000 0.902 215 R CB 2.372 32.394 30.300 -0.464 0.000 1.233 215 R HN 0.769 nan 8.270 nan 0.000 0.455 216 Q N 1.658 121.398 119.800 -0.100 0.000 2.687 216 Q HA 0.425 4.765 4.340 -0.000 0.000 0.295 216 Q C -1.290 174.550 176.000 -0.266 0.000 0.920 216 Q CA -0.956 54.748 55.803 -0.165 0.000 0.766 216 Q CB 1.307 29.930 28.738 -0.192 0.000 1.467 216 Q HN 0.494 nan 8.270 nan 0.000 0.415 217 I N 1.595 122.037 120.570 -0.214 0.000 2.529 217 I HA 0.204 4.374 4.170 -0.000 0.000 0.284 217 I C -0.693 175.261 176.117 -0.271 0.000 1.082 217 I CA -0.207 61.000 61.300 -0.154 0.000 1.406 217 I CB 0.412 38.377 38.000 -0.058 0.000 1.405 217 I HN 0.531 nan 8.210 nan 0.000 0.548 218 H N 6.200 125.272 119.070 0.003 0.000 2.970 218 H HA 0.549 5.105 4.556 -0.000 0.000 0.315 218 H C -1.006 174.313 175.328 -0.014 0.000 0.992 218 H CA -0.422 55.625 56.048 -0.003 0.000 1.363 218 H CB 0.942 30.683 29.762 -0.035 0.000 1.532 218 H HN 0.351 nan 8.280 nan 0.000 0.514 219 L N 3.635 124.925 121.223 0.111 0.000 2.342 219 L HA 0.523 4.862 4.340 -0.000 0.000 0.271 219 L C -0.555 176.341 176.870 0.044 0.000 1.008 219 L CA -1.019 53.859 54.840 0.064 0.000 0.818 219 L CB 1.890 43.994 42.059 0.076 0.000 1.296 219 L HN 0.495 nan 8.230 nan 0.000 0.427 220 I N 2.199 122.744 120.570 -0.041 0.000 2.382 220 I HA 0.339 4.508 4.170 -0.000 0.000 0.286 220 I C 0.493 176.688 176.117 0.131 0.000 1.002 220 I CA -0.225 61.006 61.300 -0.114 0.000 1.135 220 I CB 1.665 39.381 38.000 -0.473 0.000 1.288 220 I HN 0.719 nan 8.210 nan 0.000 0.448 221 R N 3.019 123.655 120.500 0.226 0.000 2.195 221 R HA 0.185 4.525 4.340 -0.000 0.000 0.197 221 R C 0.246 176.782 176.300 0.393 0.000 0.990 221 R CA 0.277 56.554 56.100 0.294 0.000 1.048 221 R CB 0.376 30.776 30.300 0.166 0.000 0.997 221 R HN 0.761 nan 8.270 nan 0.000 0.502 222 S N -1.542 114.416 115.700 0.431 0.000 2.611 222 S HA 0.529 4.999 4.470 -0.000 0.000 0.268 222 S C -2.169 172.834 174.600 0.671 0.000 1.156 222 S CA -1.038 57.414 58.200 0.419 0.000 0.817 222 S CB 1.892 65.233 63.200 0.234 0.000 1.122 222 S HN 0.249 nan 8.310 nan 0.000 0.466 223 W N 1.768 123.325 121.300 0.428 0.000 4.020 223 W HA 0.628 5.288 4.660 0.000 0.000 0.293 223 W C -1.609 175.166 176.519 0.426 0.000 1.236 223 W CA -0.249 57.429 57.345 0.555 0.000 1.265 223 W CB 1.255 31.197 29.460 0.804 0.000 1.248 223 W HN 1.257 nan 8.180 nan 0.000 0.501 224 S N 4.543 120.402 115.700 0.265 0.000 2.542 224 S HA 0.899 5.369 4.470 -0.000 0.000 0.293 224 S C -1.456 172.975 174.600 -0.281 0.000 1.089 224 S CA -0.635 57.499 58.200 -0.110 0.000 0.961 224 S CB 2.731 65.895 63.200 -0.060 0.000 1.062 224 S HN 0.678 nan 8.310 nan 0.000 0.483 225 F N 0.588 120.013 119.950 -0.876 0.000 2.619 225 F HA 0.704 5.231 4.527 -0.000 0.000 0.308 225 F C -1.413 173.915 175.800 -0.786 0.000 1.097 225 F CA 0.008 57.438 58.000 -0.950 0.000 0.953 225 F CB 2.106 40.038 39.000 -1.780 0.000 1.287 225 F HN 0.776 nan 8.300 nan 0.000 0.446 226 T N 2.868 116.670 114.554 -1.252 0.000 3.105 226 T HA 0.581 4.931 4.350 -0.000 0.000 0.321 226 T C -1.468 172.714 174.700 -0.863 0.000 1.135 226 T CA -0.870 60.774 62.100 -0.759 0.000 1.053 226 T CB 1.497 70.135 68.868 -0.384 0.000 1.133 226 T HN 0.720 nan 8.240 nan 0.000 0.463 227 S N 1.331 116.772 115.700 -0.432 0.000 2.541 227 S HA 0.866 5.336 4.470 -0.000 0.000 0.280 227 S C -0.965 173.637 174.600 0.004 0.000 1.112 227 S CA -0.784 57.336 58.200 -0.133 0.000 0.925 227 S CB 2.094 65.364 63.200 0.117 0.000 1.067 227 S HN 0.563 nan 8.310 nan 0.000 0.479 228 T N 2.893 117.479 114.554 0.053 0.000 2.879 228 T HA 0.548 4.898 4.350 -0.000 0.000 0.290 228 T C -1.356 173.403 174.700 0.098 0.000 0.993 228 T CA -0.472 61.660 62.100 0.055 0.000 0.975 228 T CB 1.238 70.115 68.868 0.014 0.000 0.981 228 T HN 0.711 nan 8.240 nan 0.000 0.439 229 L N 4.858 126.141 121.223 0.100 0.000 2.305 229 L HA 0.570 4.910 4.340 -0.000 0.000 0.284 229 L C -0.720 176.200 176.870 0.084 0.000 1.013 229 L CA -0.774 54.135 54.840 0.114 0.000 0.819 229 L CB 0.530 42.663 42.059 0.122 0.000 1.227 229 L HN 0.520 nan 8.230 nan 0.000 0.417 230 I N 4.619 125.240 120.570 0.084 0.000 2.505 230 I HA 0.170 4.340 4.170 -0.000 0.000 0.287 230 I C 0.582 176.738 176.117 0.065 0.000 1.104 230 I CA 0.259 61.596 61.300 0.063 0.000 1.387 230 I CB 0.290 38.323 38.000 0.055 0.000 1.404 230 I HN 0.753 nan 8.210 nan 0.000 0.528 231 T N 2.290 116.875 114.554 0.052 0.000 2.856 231 T HA 0.742 5.092 4.350 -0.000 0.000 0.283 231 T C -0.220 174.502 174.700 0.037 0.000 1.008 231 T CA -0.598 61.530 62.100 0.047 0.000 0.997 231 T CB 2.680 71.572 68.868 0.041 0.000 0.992 231 T HN 0.634 nan 8.240 nan 0.000 0.454 232 T N 0.000 114.575 114.554 0.035 0.000 3.816 232 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 232 T CA 0.000 62.117 62.100 0.028 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