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 1ciw_1_B 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 0.031 0.000 1.274 1 A CA 0.000 52.054 52.037 0.028 0.000 0.836 1 A CB 0.000 19.013 19.000 0.021 0.000 0.831 2 E N 1.454 121.680 120.200 0.043 0.000 2.073 2 E HA 0.565 4.916 4.350 0.002 0.000 0.269 2 E C -0.806 175.827 176.600 0.056 0.000 0.917 2 E CA -0.108 56.321 56.400 0.048 0.000 0.757 2 E CB 0.906 30.640 29.700 0.057 0.000 1.111 2 E HN 0.559 nan 8.360 nan 0.000 0.410 3 T N 3.028 117.609 114.554 0.044 0.000 2.829 3 T HA 0.404 4.755 4.350 0.002 0.000 0.280 3 T C -0.827 173.905 174.700 0.054 0.000 0.999 3 T CA -0.522 61.601 62.100 0.038 0.000 0.983 3 T CB 1.489 70.361 68.868 0.006 0.000 0.968 3 T HN 0.183 nan 8.240 nan 0.000 0.446 4 V N 3.286 123.246 119.914 0.076 0.000 2.487 4 V HA 0.811 4.932 4.120 0.002 0.000 0.298 4 V C -0.285 175.850 176.094 0.069 0.000 1.028 4 V CA -0.657 61.718 62.300 0.125 0.000 0.860 4 V CB 1.686 33.647 31.823 0.230 0.000 0.991 4 V HN 1.017 nan 8.190 nan 0.000 0.427 5 S N 5.501 121.220 115.700 0.031 0.000 2.536 5 S HA 0.914 5.385 4.470 0.002 0.000 0.271 5 S C -1.167 173.374 174.600 -0.099 0.000 1.134 5 S CA -0.623 57.500 58.200 -0.128 0.000 0.897 5 S CB 1.973 65.077 63.200 -0.161 0.000 1.094 5 S HN 1.032 nan 8.310 nan 0.000 0.473 6 F N 0.270 120.050 119.950 -0.283 0.000 2.662 6 F HA 0.872 5.399 4.527 0.001 0.000 0.312 6 F C -1.150 174.366 175.800 -0.474 0.000 1.113 6 F CA -0.950 56.782 58.000 -0.446 0.000 0.951 6 F CB 1.311 39.913 39.000 -0.663 0.000 1.344 6 F HN 0.685 nan 8.300 nan 0.000 0.462 7 N N 0.869 119.379 118.700 -0.317 0.000 2.519 7 N HA 0.501 5.242 4.740 0.002 0.000 0.291 7 N C -2.401 172.911 175.510 -0.331 0.000 1.107 7 N CA -0.487 52.414 53.050 -0.248 0.000 0.904 7 N CB 1.206 39.594 38.487 -0.165 0.000 1.500 7 N HN 0.603 nan 8.380 nan 0.000 0.510 8 F N 2.192 122.174 119.950 0.054 0.000 2.449 8 F HA 0.482 5.009 4.527 0.001 0.000 0.342 8 F C 1.329 177.013 175.800 -0.195 0.000 1.127 8 F CA -0.795 57.118 58.000 -0.145 0.000 0.975 8 F CB 1.683 40.478 39.000 -0.341 0.000 1.146 8 F HN 0.455 nan 8.300 nan 0.000 0.444 9 N N 0.938 119.623 118.700 -0.024 0.000 2.282 9 N HA 0.045 4.785 4.740 0.002 0.000 0.185 9 N C -0.393 175.075 175.510 -0.069 0.000 1.099 9 N CA 0.305 53.346 53.050 -0.016 0.000 0.878 9 N CB 0.651 39.140 38.487 0.004 0.000 0.993 9 N HN 0.584 nan 8.380 nan 0.000 0.481 10 S N -0.644 114.934 115.700 -0.203 0.000 2.565 10 S HA 0.586 5.057 4.470 0.002 0.000 0.274 10 S C -1.314 173.111 174.600 -0.290 0.000 1.144 10 S CA -0.906 57.205 58.200 -0.148 0.000 0.849 10 S CB 0.877 64.088 63.200 0.017 0.000 1.103 10 S HN -0.040 nan 8.310 nan 0.000 0.455 11 F N 1.369 121.414 119.950 0.158 0.000 2.556 11 F HA 0.865 5.392 4.527 0.001 0.000 0.327 11 F C 0.739 176.617 175.800 0.129 0.000 1.059 11 F CA -0.359 57.723 58.000 0.137 0.000 0.953 11 F CB 2.357 41.418 39.000 0.100 0.000 1.227 11 F HN 0.923 nan 8.300 nan 0.000 0.478 12 S N -0.851 115.057 115.700 0.345 0.000 2.564 12 S HA 0.527 4.998 4.470 0.002 0.000 0.274 12 S C -1.376 173.383 174.600 0.266 0.000 1.124 12 S CA -1.213 57.125 58.200 0.231 0.000 0.869 12 S CB 1.611 64.913 63.200 0.170 0.000 1.105 12 S HN 0.598 nan 8.310 nan 0.000 0.472 13 E N 0.452 120.747 120.200 0.158 0.000 2.338 13 E HA 0.485 4.836 4.350 0.002 0.000 0.272 13 E C 0.914 177.627 176.600 0.188 0.000 1.029 13 E CA 0.029 56.525 56.400 0.159 0.000 0.872 13 E CB 0.577 30.274 29.700 -0.004 0.000 1.015 13 E HN 1.273 nan 8.360 nan 0.000 0.417 14 G N 3.313 112.256 108.800 0.238 0.000 2.159 14 G HA2 -0.288 3.673 3.960 0.002 0.000 0.227 14 G HA3 -0.288 3.673 3.960 0.002 0.000 0.227 14 G C -0.070 174.901 174.900 0.119 0.000 0.986 14 G CA -0.059 45.125 45.100 0.141 0.000 0.651 14 G HN 0.635 nan 8.290 nan 0.000 0.523 15 N N 1.040 119.828 118.700 0.147 0.000 2.420 15 N HA 0.470 5.211 4.740 0.002 0.000 0.249 15 N C -0.907 174.619 175.510 0.026 0.000 1.033 15 N CA -1.791 51.324 53.050 0.107 0.000 0.944 15 N CB 1.403 39.989 38.487 0.166 0.000 1.113 15 N HN -0.061 nan 8.380 nan 0.000 0.502 16 P HA -0.108 nan 4.420 nan 0.000 0.223 16 P C 0.551 177.782 177.300 -0.115 0.000 1.144 16 P CA 0.681 63.750 63.100 -0.051 0.000 0.783 16 P CB 0.196 31.875 31.700 -0.035 0.000 0.771 17 A N -1.278 121.494 122.820 -0.079 0.000 2.167 17 A HA 0.074 4.395 4.320 0.002 0.000 0.214 17 A C 1.070 178.513 177.584 -0.234 0.000 1.151 17 A CA 0.551 52.500 52.037 -0.147 0.000 0.735 17 A CB -0.598 18.473 19.000 0.119 0.000 0.802 17 A HN 0.161 nan 8.150 nan 0.000 0.467 18 I N -0.003 120.418 120.570 -0.249 0.000 2.509 18 I HA 0.224 4.395 4.170 0.002 0.000 0.293 18 I C -0.869 174.890 176.117 -0.597 0.000 1.020 18 I CA -0.527 60.521 61.300 -0.421 0.000 1.088 18 I CB 2.008 39.708 38.000 -0.501 0.000 1.267 18 I HN 0.129 nan 8.210 nan 0.000 0.430 19 N N 5.216 123.599 118.700 -0.527 0.000 2.408 19 N HA 0.496 5.237 4.740 0.002 0.000 0.280 19 N C -1.496 173.738 175.510 -0.459 0.000 1.002 19 N CA -0.548 52.250 53.050 -0.419 0.000 0.907 19 N CB 1.438 39.790 38.487 -0.225 0.000 1.161 19 N HN 0.242 nan 8.380 nan 0.000 0.488 20 F N 1.483 121.406 119.950 -0.045 0.000 2.436 20 F HA 0.368 4.896 4.527 0.001 0.000 0.340 20 F C 0.417 176.194 175.800 -0.040 0.000 1.113 20 F CA -0.574 57.399 58.000 -0.046 0.000 1.022 20 F CB 1.391 40.364 39.000 -0.045 0.000 1.128 20 F HN 0.184 nan 8.300 nan 0.000 0.466 21 Q N 1.508 121.384 119.800 0.128 0.000 2.356 21 Q HA 0.633 4.974 4.340 0.002 0.000 0.270 21 Q C 0.267 176.287 176.000 0.034 0.000 1.058 21 Q CA -0.654 55.181 55.803 0.054 0.000 0.802 21 Q CB 2.672 31.422 28.738 0.019 0.000 1.303 21 Q HN 0.949 nan 8.270 nan 0.000 0.444 22 G N 2.158 110.963 108.800 0.008 0.000 2.553 22 G HA2 -0.246 3.715 3.960 0.002 0.000 0.242 22 G HA3 -0.246 3.715 3.960 0.002 0.000 0.242 22 G C -0.422 174.467 174.900 -0.019 0.000 1.277 22 G CA -0.219 44.871 45.100 -0.016 0.000 0.910 22 G HN 0.724 nan 8.290 nan 0.000 0.576 23 D N 0.821 121.200 120.400 -0.035 0.000 2.395 23 D HA 0.235 4.876 4.640 0.002 0.000 0.250 23 D C 1.342 177.608 176.300 -0.057 0.000 1.203 23 D CA 0.423 54.396 54.000 -0.045 0.000 0.872 23 D CB -0.173 40.599 40.800 -0.046 0.000 0.941 23 D HN 0.445 nan 8.370 nan 0.000 0.504 24 V N 0.325 120.207 119.914 -0.054 0.000 2.963 24 V HA 0.178 4.299 4.120 0.002 0.000 0.306 24 V C 0.924 176.902 176.094 -0.192 0.000 1.077 24 V CA 0.318 62.562 62.300 -0.092 0.000 1.124 24 V CB 1.454 33.264 31.823 -0.021 0.000 0.987 24 V HN 0.037 nan 8.190 nan 0.000 0.487 25 T N 2.592 117.015 114.554 -0.219 0.000 3.105 25 T HA 0.412 4.763 4.350 0.002 0.000 0.321 25 T C -0.973 173.590 174.700 -0.228 0.000 1.135 25 T CA -0.321 61.642 62.100 -0.229 0.000 1.053 25 T CB 1.571 70.362 68.868 -0.128 0.000 1.133 25 T HN 0.382 nan 8.240 nan 0.000 0.463 26 V N 5.950 125.712 119.914 -0.253 0.000 2.364 26 V HA 0.435 4.556 4.120 0.002 0.000 0.272 26 V C 0.492 176.551 176.094 -0.059 0.000 1.036 26 V CA -0.696 61.519 62.300 -0.142 0.000 0.880 26 V CB 0.757 32.505 31.823 -0.124 0.000 0.991 26 V HN 0.723 nan 8.190 nan 0.000 0.460 27 L N 3.659 124.873 121.223 -0.015 0.000 2.472 27 L HA 0.198 4.539 4.340 0.002 0.000 0.260 27 L C 1.863 178.748 176.870 0.025 0.000 1.209 27 L CA -0.013 54.829 54.840 0.003 0.000 0.817 27 L CB 0.874 42.942 42.059 0.015 0.000 1.106 27 L HN 0.818 nan 8.230 nan 0.000 0.479 28 S N -0.173 115.539 115.700 0.021 0.000 2.442 28 S HA -0.149 4.322 4.470 0.002 0.000 0.236 28 S C 1.159 175.784 174.600 0.042 0.000 1.007 28 S CA 1.008 59.226 58.200 0.029 0.000 0.965 28 S CB -0.569 62.643 63.200 0.020 0.000 0.773 28 S HN 0.853 nan 8.310 nan 0.000 0.504 29 N N 1.224 119.953 118.700 0.048 0.000 2.383 29 N HA 0.238 4.979 4.740 0.002 0.000 0.192 29 N C 1.212 176.773 175.510 0.085 0.000 1.141 29 N CA 0.655 53.740 53.050 0.058 0.000 0.851 29 N CB -0.392 38.126 38.487 0.051 0.000 0.976 29 N HN 0.569 nan 8.380 nan 0.000 0.465 30 G N -0.416 108.448 108.800 0.105 0.000 2.217 30 G HA2 -0.289 3.672 3.960 0.002 0.000 0.246 30 G HA3 -0.289 3.672 3.960 0.002 0.000 0.246 30 G C -0.314 174.744 174.900 0.263 0.000 0.990 30 G CA -0.050 45.149 45.100 0.165 0.000 0.627 30 G HN 0.552 nan 8.290 nan 0.000 0.522 31 N N 0.024 118.839 118.700 0.190 0.000 2.503 31 N HA 0.549 5.289 4.740 0.002 0.000 0.267 31 N C -0.120 175.452 175.510 0.104 0.000 1.214 31 N CA -0.233 52.932 53.050 0.191 0.000 0.959 31 N CB 1.016 39.572 38.487 0.114 0.000 1.142 31 N HN 0.231 nan 8.380 nan 0.000 0.455 32 I N 1.390 121.966 120.570 0.010 0.000 2.336 32 I HA 0.094 4.265 4.170 0.002 0.000 0.292 32 I C -0.055 176.017 176.117 -0.076 0.000 0.991 32 I CA -0.351 60.882 61.300 -0.111 0.000 1.227 32 I CB 1.427 39.238 38.000 -0.315 0.000 1.366 32 I HN 0.432 nan 8.210 nan 0.000 0.466 33 Q N 6.104 125.865 119.800 -0.064 0.000 2.340 33 Q HA 0.349 4.690 4.340 0.002 0.000 0.259 33 Q C 0.159 176.136 176.000 -0.038 0.000 0.964 33 Q CA -0.483 55.302 55.803 -0.031 0.000 0.900 33 Q CB 1.409 30.130 28.738 -0.027 0.000 1.228 33 Q HN 0.740 nan 8.270 nan 0.000 0.449 34 L N 2.182 123.400 121.223 -0.007 0.000 2.156 34 L HA 0.028 4.369 4.340 0.002 0.000 0.208 34 L C 1.026 177.886 176.870 -0.017 0.000 1.095 34 L CA 0.845 55.672 54.840 -0.021 0.000 0.770 34 L CB -0.172 41.860 42.059 -0.044 0.000 0.914 34 L HN 0.654 nan 8.230 nan 0.000 0.439 35 T N -3.712 110.862 114.554 0.033 0.000 2.924 35 T HA 0.301 4.652 4.350 0.002 0.000 0.291 35 T C -0.349 174.346 174.700 -0.008 0.000 1.045 35 T CA -0.818 61.291 62.100 0.015 0.000 1.015 35 T CB 2.177 71.087 68.868 0.069 0.000 1.103 35 T HN -0.127 nan 8.240 nan 0.000 0.496 36 N N 1.248 119.927 118.700 -0.034 0.000 2.414 36 N HA 0.167 4.908 4.740 0.002 0.000 0.256 36 N C 0.517 175.984 175.510 -0.071 0.000 1.029 36 N CA -0.756 52.265 53.050 -0.048 0.000 0.948 36 N CB 0.848 39.305 38.487 -0.050 0.000 1.102 36 N HN 0.451 nan 8.380 nan 0.000 0.496 37 L N 3.136 124.312 121.223 -0.078 0.000 2.456 37 L HA 0.022 4.363 4.340 0.002 0.000 0.224 37 L C 1.368 178.142 176.870 -0.159 0.000 1.148 37 L CA 0.930 55.691 54.840 -0.131 0.000 0.825 37 L CB -0.621 41.382 42.059 -0.093 0.000 0.937 37 L HN 0.577 nan 8.230 nan 0.000 0.450 38 N N -1.069 117.575 118.700 -0.094 0.000 2.205 38 N HA 0.062 4.803 4.740 0.002 0.000 0.201 38 N C 0.423 175.898 175.510 -0.059 0.000 1.128 38 N CA 0.124 53.137 53.050 -0.063 0.000 0.867 38 N CB 0.975 39.446 38.487 -0.026 0.000 0.996 38 N HN 0.303 nan 8.380 nan 0.000 0.503 39 K N 0.812 121.167 120.400 -0.075 0.000 2.123 39 K HA 0.418 4.739 4.320 0.002 0.000 0.259 39 K C -0.336 176.222 176.600 -0.070 0.000 0.960 39 K CA -0.517 55.734 56.287 -0.059 0.000 0.872 39 K CB 2.357 34.826 32.500 -0.052 0.000 1.079 39 K HN -0.275 nan 8.250 nan 0.000 0.440 40 V N 2.835 122.721 119.914 -0.047 0.000 2.732 40 V HA 0.020 4.141 4.120 0.002 0.000 0.297 40 V C 0.401 176.466 176.094 -0.047 0.000 1.060 40 V CA -0.266 62.008 62.300 -0.043 0.000 1.038 40 V CB 0.846 32.656 31.823 -0.022 0.000 1.003 40 V HN 0.961 nan 8.190 nan 0.000 0.481 41 N N 1.287 119.956 118.700 -0.050 0.000 2.708 41 N HA -0.186 4.555 4.740 0.002 0.000 0.251 41 N C 0.311 175.786 175.510 -0.058 0.000 1.017 41 N CA 0.509 53.529 53.050 -0.051 0.000 0.742 41 N CB -0.363 38.100 38.487 -0.040 0.000 0.943 41 N HN 0.691 nan 8.380 nan 0.000 0.539 42 S N 0.137 115.800 115.700 -0.063 0.000 2.560 42 S HA 0.358 4.829 4.470 0.002 0.000 0.284 42 S C 0.010 174.567 174.600 -0.072 0.000 1.327 42 S CA -0.234 57.928 58.200 -0.062 0.000 1.055 42 S CB 0.778 63.941 63.200 -0.061 0.000 0.868 42 S HN 0.180 nan 8.310 nan 0.000 0.506 43 V N 3.515 123.384 119.914 -0.075 0.000 2.711 43 V HA 0.730 4.851 4.120 0.002 0.000 0.304 43 V C 0.343 176.389 176.094 -0.079 0.000 1.097 43 V CA -0.385 61.858 62.300 -0.095 0.000 0.906 43 V CB 1.868 33.627 31.823 -0.107 0.000 1.015 43 V HN 1.044 nan 8.190 nan 0.000 0.427 44 G N 4.124 112.873 108.800 -0.084 0.000 2.662 44 G HA2 0.825 4.786 3.960 0.002 0.000 0.302 44 G HA3 0.825 4.786 3.960 0.002 0.000 0.302 44 G C -1.248 173.630 174.900 -0.036 0.000 1.389 44 G CA -0.783 44.287 45.100 -0.050 0.000 0.998 44 G HN 0.596 nan 8.290 nan 0.000 0.502 45 R N 0.301 120.809 120.500 0.013 0.000 2.698 45 R HA 0.713 5.054 4.340 0.002 0.000 0.275 45 R C -1.872 174.482 176.300 0.090 0.000 1.001 45 R CA -0.932 55.205 56.100 0.062 0.000 0.896 45 R CB 2.835 33.178 30.300 0.073 0.000 1.218 45 R HN 0.447 nan 8.270 nan 0.000 0.462 46 V N 4.113 124.078 119.914 0.085 0.000 2.638 46 V HA 0.613 4.734 4.120 0.002 0.000 0.306 46 V C -1.421 174.648 176.094 -0.041 0.000 1.052 46 V CA -0.669 61.649 62.300 0.030 0.000 0.885 46 V CB 1.843 33.692 31.823 0.043 0.000 0.999 46 V HN 0.587 nan 8.190 nan 0.000 0.424 47 L N 5.421 126.589 121.223 -0.092 0.000 2.333 47 L HA 0.551 4.892 4.340 0.002 0.000 0.263 47 L C -1.176 175.696 176.870 0.004 0.000 1.014 47 L CA -0.882 53.911 54.840 -0.077 0.000 0.820 47 L CB 2.026 44.005 42.059 -0.133 0.000 1.352 47 L HN 0.683 nan 8.230 nan 0.000 0.421 48 Y N 1.001 121.283 120.300 -0.030 0.000 2.402 48 Y HA 0.306 4.857 4.550 0.002 0.000 0.333 48 Y C 1.031 176.827 175.900 -0.173 0.000 1.076 48 Y CA -0.189 57.811 58.100 -0.166 0.000 1.299 48 Y CB 1.537 39.802 38.460 -0.325 0.000 1.197 48 Y HN 0.707 nan 8.280 nan 0.000 0.517 49 A N 6.683 129.136 122.820 -0.611 0.000 1.940 49 A HA -0.174 4.146 4.320 0.002 0.000 0.219 49 A C 1.295 178.604 177.584 -0.458 0.000 1.176 49 A CA 1.190 52.940 52.037 -0.478 0.000 0.631 49 A CB -0.473 18.276 19.000 -0.417 0.000 0.814 49 A HN 0.785 nan 8.150 nan 0.000 0.446 50 M N 1.038 120.203 119.600 -0.726 0.000 2.180 50 M HA 0.308 4.789 4.480 0.002 0.000 0.358 50 M C -2.716 173.509 176.300 -0.124 0.000 1.233 50 M CA -2.275 52.801 55.300 -0.373 0.000 1.114 50 M CB 1.105 33.499 32.600 -0.343 0.000 1.594 50 M HN -0.073 nan 8.290 nan 0.000 0.467 51 P HA 0.179 nan 4.420 nan 0.000 0.276 51 P C -1.206 176.135 177.300 0.069 0.000 1.230 51 P CA -0.369 62.725 63.100 -0.008 0.000 0.776 51 P CB 0.746 32.419 31.700 -0.045 0.000 0.888 52 V N 4.480 124.474 119.914 0.134 0.000 2.394 52 V HA 0.319 4.440 4.120 0.002 0.000 0.282 52 V C 0.845 177.019 176.094 0.132 0.000 1.031 52 V CA -0.657 61.764 62.300 0.202 0.000 0.881 52 V CB 1.181 33.233 31.823 0.381 0.000 0.982 52 V HN 0.471 nan 8.190 nan 0.000 0.451 53 R N 4.477 125.034 120.500 0.096 0.000 2.272 53 R HA 0.330 4.671 4.340 0.002 0.000 0.334 53 R C 0.615 176.977 176.300 0.103 0.000 1.117 53 R CA -0.110 56.005 56.100 0.026 0.000 0.966 53 R CB 0.322 30.617 30.300 -0.008 0.000 1.049 53 R HN 0.840 nan 8.270 nan 0.000 0.477 54 I N 4.905 125.550 120.570 0.124 0.000 2.876 54 I HA 0.044 4.215 4.170 0.002 0.000 0.264 54 I C -0.162 176.172 176.117 0.362 0.000 1.204 54 I CA 0.343 61.807 61.300 0.274 0.000 1.485 54 I CB 0.292 38.466 38.000 0.290 0.000 1.103 54 I HN 0.571 nan 8.210 nan 0.000 0.446 55 W N -0.837 120.527 121.300 0.106 0.000 3.137 55 W HA 0.486 5.147 4.660 0.001 0.000 0.324 55 W C -1.539 175.023 176.519 0.071 0.000 1.253 55 W CA -1.000 56.402 57.345 0.094 0.000 1.183 55 W CB 0.619 30.133 29.460 0.091 0.000 1.424 55 W HN -0.380 nan 8.180 nan 0.000 0.566 56 S N 0.779 116.681 115.700 0.336 0.000 2.473 56 S HA 0.372 4.842 4.470 0.002 0.000 0.307 56 S C 0.911 175.693 174.600 0.304 0.000 1.094 56 S CA 0.168 58.444 58.200 0.126 0.000 1.070 56 S CB 1.651 64.921 63.200 0.116 0.000 1.019 56 S HN 0.540 nan 8.310 nan 0.000 0.480 57 S N 4.387 120.144 115.700 0.096 0.000 2.428 57 S HA 0.031 4.502 4.470 0.002 0.000 0.230 57 S C 1.959 176.662 174.600 0.172 0.000 1.014 57 S CA 0.608 58.956 58.200 0.248 0.000 0.957 57 S CB -0.658 62.597 63.200 0.091 0.000 0.784 57 S HN 0.885 nan 8.310 nan 0.000 0.499 58 A N 2.608 125.490 122.820 0.102 0.000 1.841 58 A HA -0.044 4.277 4.320 0.002 0.000 0.214 58 A C 2.556 180.196 177.584 0.094 0.000 1.195 58 A CA 2.201 54.285 52.037 0.079 0.000 0.611 58 A CB -1.508 17.522 19.000 0.050 0.000 0.835 58 A HN 0.708 nan 8.150 nan 0.000 0.443 59 T N -4.717 109.901 114.554 0.107 0.000 3.057 59 T HA 0.407 4.757 4.350 0.002 0.000 0.254 59 T C 1.456 176.230 174.700 0.124 0.000 1.094 59 T CA 1.127 63.288 62.100 0.101 0.000 1.088 59 T CB 0.203 69.124 68.868 0.088 0.000 0.934 59 T HN 1.801 nan 8.240 nan 0.000 0.497 60 G N 1.630 110.543 108.800 0.188 0.000 2.162 60 G HA2 -0.270 3.690 3.960 0.002 0.000 0.260 60 G HA3 -0.270 3.690 3.960 0.002 0.000 0.260 60 G C -0.121 174.876 174.900 0.161 0.000 0.976 60 G CA 0.018 45.225 45.100 0.179 0.000 0.655 60 G HN 0.678 nan 8.290 nan 0.000 0.533 61 N N -0.625 118.187 118.700 0.186 0.000 2.525 61 N HA 0.479 5.220 4.740 0.002 0.000 0.271 61 N C -0.099 175.560 175.510 0.248 0.000 1.194 61 N CA -0.128 53.023 53.050 0.169 0.000 0.964 61 N CB 1.422 39.992 38.487 0.140 0.000 1.126 61 N HN 0.096 nan 8.380 nan 0.000 0.452 62 V N 0.993 121.040 119.914 0.222 0.000 2.769 62 V HA 0.607 4.728 4.120 0.002 0.000 0.312 62 V C 0.066 176.328 176.094 0.280 0.000 1.061 62 V CA -0.930 61.549 62.300 0.298 0.000 0.931 62 V CB 1.594 33.576 31.823 0.265 0.000 1.010 62 V HN 0.761 nan 8.190 nan 0.000 0.433 63 A N 2.666 125.687 122.820 0.335 0.000 2.304 63 A HA 0.752 5.072 4.320 0.002 0.000 0.271 63 A C 0.258 178.067 177.584 0.375 0.000 1.091 63 A CA -0.211 52.011 52.037 0.309 0.000 0.812 63 A CB 0.592 19.785 19.000 0.320 0.000 1.056 63 A HN 0.764 nan 8.150 nan 0.000 0.489 64 S N -0.262 115.593 115.700 0.259 0.000 2.549 64 S HA 0.793 5.264 4.470 0.002 0.000 0.297 64 S C -0.849 173.876 174.600 0.208 0.000 1.115 64 S CA -0.274 58.038 58.200 0.187 0.000 1.059 64 S CB 0.871 64.091 63.200 0.034 0.000 1.046 64 S HN 0.827 nan 8.310 nan 0.000 0.506 65 F N 0.799 120.808 119.950 0.099 0.000 2.613 65 F HA 0.854 5.382 4.527 0.001 0.000 0.310 65 F C -1.669 174.049 175.800 -0.138 0.000 1.085 65 F CA -1.461 56.460 58.000 -0.133 0.000 0.945 65 F CB 0.896 39.746 39.000 -0.250 0.000 1.298 65 F HN 0.395 nan 8.300 nan 0.000 0.455 66 L N 2.260 123.462 121.223 -0.035 0.000 2.381 66 L HA 0.850 5.191 4.340 0.002 0.000 0.274 66 L C -0.929 175.881 176.870 -0.101 0.000 0.988 66 L CA 0.108 54.921 54.840 -0.046 0.000 0.824 66 L CB 1.964 43.961 42.059 -0.104 0.000 1.263 66 L HN 1.061 nan 8.230 nan 0.000 0.410 67 T N 2.595 117.190 114.554 0.068 0.000 2.894 67 T HA 0.853 5.204 4.350 0.002 0.000 0.309 67 T C -1.535 173.248 174.700 0.139 0.000 1.208 67 T CA 0.036 62.218 62.100 0.135 0.000 1.016 67 T CB 1.225 70.328 68.868 0.392 0.000 1.192 67 T HN 0.931 nan 8.240 nan 0.000 0.491 68 S N 2.713 118.534 115.700 0.202 0.000 2.533 68 S HA 0.893 5.364 4.470 0.002 0.000 0.271 68 S C -1.208 173.550 174.600 0.262 0.000 1.143 68 S CA -0.888 57.334 58.200 0.037 0.000 0.891 68 S CB 1.255 64.441 63.200 -0.024 0.000 1.105 68 S HN 0.935 nan 8.310 nan 0.000 0.468 69 F N -1.116 118.973 119.950 0.232 0.000 2.745 69 F HA 0.934 5.462 4.527 0.002 0.000 0.316 69 F C -0.817 175.053 175.800 0.117 0.000 1.155 69 F CA -0.793 57.367 58.000 0.266 0.000 0.937 69 F CB 1.148 40.336 39.000 0.313 0.000 1.361 69 F HN 0.858 nan 8.300 nan 0.000 0.472 70 S N 0.684 116.593 115.700 0.348 0.000 2.548 70 S HA 0.854 5.325 4.470 0.002 0.000 0.276 70 S C -1.310 173.395 174.600 0.175 0.000 1.129 70 S CA -0.649 57.611 58.200 0.100 0.000 0.931 70 S CB 1.678 64.880 63.200 0.003 0.000 1.068 70 S HN 1.240 nan 8.310 nan 0.000 0.480 71 F N -0.290 119.694 119.950 0.057 0.000 2.764 71 F HA 0.935 5.463 4.527 0.001 0.000 0.347 71 F C -0.552 175.265 175.800 0.028 0.000 1.151 71 F CA -1.019 56.986 58.000 0.009 0.000 1.021 71 F CB 1.146 40.123 39.000 -0.040 0.000 1.438 71 F HN 0.819 nan 8.300 nan 0.000 0.516 72 E N 1.098 121.522 120.200 0.373 0.000 2.347 72 E HA 0.458 4.809 4.350 0.002 0.000 0.285 72 E C -2.116 174.637 176.600 0.255 0.000 0.925 72 E CA -0.785 55.751 56.400 0.226 0.000 0.779 72 E CB 2.048 31.805 29.700 0.096 0.000 1.233 72 E HN 0.820 nan 8.360 nan 0.000 0.414 73 M N 3.473 123.206 119.600 0.220 0.000 2.321 73 M HA 0.450 4.931 4.480 0.002 0.000 0.315 73 M C -0.833 175.488 176.300 0.034 0.000 1.052 73 M CA -0.733 54.631 55.300 0.107 0.000 0.936 73 M CB 2.261 34.958 32.600 0.162 0.000 1.639 73 M HN 0.343 nan 8.290 nan 0.000 0.433 74 K N 1.398 121.781 120.400 -0.029 0.000 2.422 74 K HA 0.387 4.708 4.320 0.002 0.000 0.251 74 K C -1.562 175.018 176.600 -0.034 0.000 0.933 74 K CA -0.711 55.564 56.287 -0.019 0.000 0.798 74 K CB 1.743 34.238 32.500 -0.009 0.000 1.238 74 K HN 0.476 nan 8.250 nan 0.000 0.428 75 D N 3.301 123.695 120.400 -0.009 0.000 2.389 75 D HA 0.211 4.852 4.640 0.002 0.000 0.247 75 D C 0.013 176.325 176.300 0.020 0.000 1.128 75 D CA 0.061 54.066 54.000 0.008 0.000 0.884 75 D CB 0.582 41.393 40.800 0.019 0.000 1.194 75 D HN 0.478 nan 8.370 nan 0.000 0.441 76 I N -2.191 118.408 120.570 0.048 0.000 2.693 76 I HA 0.500 4.671 4.170 0.002 0.000 0.303 76 I C 0.139 176.327 176.117 0.118 0.000 1.025 76 I CA -1.240 60.107 61.300 0.079 0.000 1.086 76 I CB 1.734 39.792 38.000 0.097 0.000 1.268 76 I HN -0.072 nan 8.210 nan 0.000 0.440 77 K N 2.389 122.847 120.400 0.096 0.000 2.414 77 K HA 0.025 4.346 4.320 0.002 0.000 0.272 77 K C 0.077 176.667 176.600 -0.017 0.000 0.993 77 K CA 0.592 56.906 56.287 0.045 0.000 0.964 77 K CB 0.223 32.732 32.500 0.015 0.000 0.925 77 K HN 0.852 nan 8.250 nan 0.000 0.487 78 D N -0.120 120.219 120.400 -0.101 0.000 3.006 78 D HA -0.248 4.393 4.640 0.002 0.000 0.208 78 D C -0.787 175.281 176.300 -0.386 0.000 1.116 78 D CA 1.553 55.393 54.000 -0.267 0.000 0.998 78 D CB -0.847 39.711 40.800 -0.404 0.000 1.124 78 D HN 0.347 nan 8.370 nan 0.000 0.413 79 Y N 0.352 120.655 120.300 0.006 0.000 2.509 79 Y HA 0.436 4.986 4.550 0.001 0.000 0.341 79 Y C 0.482 176.393 175.900 0.019 0.000 1.038 79 Y CA -1.075 57.030 58.100 0.008 0.000 1.089 79 Y CB 1.065 39.525 38.460 0.001 0.000 1.241 79 Y HN -0.355 nan 8.280 nan 0.000 0.468 80 D N 3.727 124.255 120.400 0.213 0.000 2.383 80 D HA 0.198 4.839 4.640 0.002 0.000 0.252 80 D C -2.579 173.809 176.300 0.146 0.000 1.166 80 D CA -1.262 52.833 54.000 0.159 0.000 0.879 80 D CB 0.751 41.647 40.800 0.161 0.000 1.164 80 D HN 0.094 nan 8.370 nan 0.000 0.462 81 P HA 0.258 nan 4.420 nan 0.000 0.268 81 P C -1.233 176.154 177.300 0.146 0.000 1.282 81 P CA 0.132 63.291 63.100 0.098 0.000 0.880 81 P CB 0.667 32.414 31.700 0.078 0.000 0.971 82 A N 3.128 126.024 122.820 0.127 0.000 2.609 82 A HA 0.497 4.818 4.320 0.002 0.000 0.291 82 A C -0.299 177.405 177.584 0.199 0.000 1.096 82 A CA -0.471 51.663 52.037 0.162 0.000 0.684 82 A CB 1.023 20.053 19.000 0.050 0.000 1.282 82 A HN 0.272 nan 8.150 nan 0.000 0.412 83 D N -0.557 119.969 120.400 0.209 0.000 2.417 83 D HA 0.448 5.089 4.640 0.002 0.000 0.207 83 D C 0.715 177.130 176.300 0.191 0.000 1.075 83 D CA 1.534 55.631 54.000 0.161 0.000 0.851 83 D CB 0.969 41.805 40.800 0.061 0.000 0.976 83 D HN 1.309 nan 8.370 nan 0.000 0.505 84 G N -0.156 108.782 108.800 0.230 0.000 2.347 84 G HA2 0.063 4.024 3.960 0.002 0.000 0.341 84 G HA3 0.063 4.024 3.960 0.002 0.000 0.341 84 G C -1.534 173.318 174.900 -0.080 0.000 1.287 84 G CA -0.994 44.206 45.100 0.166 0.000 0.984 84 G HN 0.025 nan 8.290 nan 0.000 0.526 85 I N 0.150 120.714 120.570 -0.010 0.000 2.740 85 I HA 0.766 4.937 4.170 0.002 0.000 0.303 85 I C -0.354 175.779 176.117 0.026 0.000 1.044 85 I CA -1.072 60.185 61.300 -0.071 0.000 1.064 85 I CB 2.260 40.152 38.000 -0.181 0.000 1.249 85 I HN 0.654 nan 8.210 nan 0.000 0.433 86 I N 4.282 124.880 120.570 0.046 0.000 2.571 86 I HA 0.348 4.519 4.170 0.002 0.000 0.289 86 I C -1.654 174.597 176.117 0.224 0.000 1.115 86 I CA -0.603 60.742 61.300 0.076 0.000 1.045 86 I CB 1.949 39.924 38.000 -0.042 0.000 1.238 86 I HN 0.467 nan 8.210 nan 0.000 0.424 87 F N 10.042 130.053 119.950 0.101 0.000 2.404 87 F HA 0.589 5.117 4.527 0.002 0.000 0.358 87 F C -1.174 174.661 175.800 0.057 0.000 1.120 87 F CA -0.695 57.253 58.000 -0.086 0.000 1.144 87 F CB 0.537 39.513 39.000 -0.041 0.000 1.133 87 F HN 0.310 nan 8.300 nan 0.000 0.495 88 F N 5.467 124.934 119.950 -0.805 0.000 2.611 88 F HA 0.829 5.356 4.527 0.001 0.000 0.324 88 F C -1.675 173.702 175.800 -0.706 0.000 1.061 88 F CA -2.145 55.510 58.000 -0.575 0.000 0.954 88 F CB 1.052 39.889 39.000 -0.273 0.000 1.301 88 F HN 0.204 nan 8.300 nan 0.000 0.482 89 I N 2.218 122.525 120.570 -0.439 0.000 2.439 89 I HA 0.753 4.924 4.170 0.002 0.000 0.285 89 I C -0.461 175.496 176.117 -0.266 0.000 1.021 89 I CA -0.782 60.123 61.300 -0.659 0.000 1.091 89 I CB 1.368 38.988 38.000 -0.633 0.000 1.242 89 I HN 1.002 nan 8.210 nan 0.000 0.439 90 A N 7.147 129.795 122.820 -0.286 0.000 2.530 90 A HA 0.930 5.251 4.320 0.002 0.000 0.288 90 A C -2.915 174.537 177.584 -0.220 0.000 1.172 90 A CA -1.854 50.110 52.037 -0.123 0.000 0.733 90 A CB 1.503 20.582 19.000 0.131 0.000 1.320 90 A HN 0.361 nan 8.150 nan 0.000 0.419 91 P HA 0.062 nan 4.420 nan 0.000 0.268 91 P C 0.622 177.844 177.300 -0.129 0.000 1.208 91 P CA 0.162 63.147 63.100 -0.192 0.000 0.777 91 P CB 0.470 32.056 31.700 -0.190 0.000 0.875 92 E N 2.003 122.136 120.200 -0.111 0.000 2.331 92 E HA -0.262 4.089 4.350 0.002 0.000 0.199 92 E C 0.274 176.829 176.600 -0.074 0.000 1.008 92 E CA 1.534 57.877 56.400 -0.095 0.000 0.843 92 E CB -0.397 29.251 29.700 -0.086 0.000 0.761 92 E HN 0.452 nan 8.360 nan 0.000 0.507 93 D N 0.270 120.634 120.400 -0.059 0.000 2.342 93 D HA -0.013 4.628 4.640 0.002 0.000 0.221 93 D C 0.278 176.557 176.300 -0.034 0.000 1.101 93 D CA -0.144 53.830 54.000 -0.042 0.000 0.837 93 D CB -0.105 40.678 40.800 -0.028 0.000 0.938 93 D HN -0.070 nan 8.370 nan 0.000 0.508 94 T N 0.786 115.319 114.554 -0.035 0.000 2.905 94 T HA 0.024 4.374 4.350 0.002 0.000 0.299 94 T C -0.344 174.345 174.700 -0.018 0.000 1.024 94 T CA 0.393 62.483 62.100 -0.016 0.000 1.151 94 T CB 0.235 69.119 68.868 0.027 0.000 0.987 94 T HN 0.083 nan 8.240 nan 0.000 0.535 95 Q N 3.254 123.034 119.800 -0.034 0.000 2.456 95 Q HA 0.423 4.764 4.340 0.002 0.000 0.283 95 Q C -0.136 175.818 176.000 -0.077 0.000 1.084 95 Q CA -0.814 54.963 55.803 -0.043 0.000 0.801 95 Q CB 1.974 30.690 28.738 -0.036 0.000 1.434 95 Q HN 0.709 nan 8.270 nan 0.000 0.419 96 I N 2.793 123.313 120.570 -0.083 0.000 2.683 96 I HA 0.004 4.175 4.170 0.002 0.000 0.286 96 I C -1.807 174.249 176.117 -0.102 0.000 1.175 96 I CA -1.192 60.038 61.300 -0.118 0.000 1.429 96 I CB -0.073 37.869 38.000 -0.097 0.000 1.371 96 I HN 0.188 nan 8.210 nan 0.000 0.569 97 P HA -0.107 nan 4.420 nan 0.000 0.263 97 P C 0.521 177.781 177.300 -0.066 0.000 1.168 97 P CA 0.223 63.267 63.100 -0.093 0.000 0.759 97 P CB 0.708 32.341 31.700 -0.112 0.000 0.782 98 A N 4.227 127.019 122.820 -0.047 0.000 1.896 98 A HA -0.148 4.173 4.320 0.002 0.000 0.220 98 A C 1.676 179.240 177.584 -0.033 0.000 1.206 98 A CA 2.171 54.187 52.037 -0.035 0.000 0.647 98 A CB -1.369 17.616 19.000 -0.026 0.000 0.828 98 A HN 0.643 nan 8.150 nan 0.000 0.455 99 G N -0.761 108.020 108.800 -0.031 0.000 4.644 99 G HA2 0.400 4.361 3.960 0.002 0.000 0.307 99 G HA3 0.400 4.361 3.960 0.002 0.000 0.307 99 G C 0.068 174.949 174.900 -0.032 0.000 1.331 99 G CA 0.627 45.711 45.100 -0.027 0.000 1.059 99 G HN 0.456 nan 8.290 nan 0.000 0.590 100 S N 0.621 116.293 115.700 -0.046 0.000 2.626 100 S HA -0.022 4.449 4.470 0.002 0.000 0.303 100 S C 1.641 176.214 174.600 -0.044 0.000 1.256 100 S CA -0.088 58.078 58.200 -0.056 0.000 1.069 100 S CB -0.095 63.056 63.200 -0.082 0.000 0.807 100 S HN 0.581 nan 8.310 nan 0.000 0.500 101 I N 3.123 123.673 120.570 -0.034 0.000 3.875 101 I HA 0.403 4.574 4.170 0.002 0.000 0.329 101 I C 1.254 177.352 176.117 -0.032 0.000 1.295 101 I CA -0.058 61.228 61.300 -0.023 0.000 1.129 101 I CB -1.094 36.906 38.000 -0.000 0.000 1.008 101 I HN 0.833 nan 8.210 nan 0.000 0.413 102 G N 2.061 110.828 108.800 -0.054 0.000 2.611 102 G HA2 -0.193 3.768 3.960 0.002 0.000 0.301 102 G HA3 -0.193 3.768 3.960 0.002 0.000 0.301 102 G C 0.796 175.668 174.900 -0.047 0.000 1.233 102 G CA 0.616 45.675 45.100 -0.069 0.000 0.993 102 G HN 1.399 nan 8.290 nan 0.000 0.553 103 G N -1.027 107.744 108.800 -0.048 0.000 2.652 103 G HA2 0.115 4.076 3.960 0.002 0.000 0.318 103 G HA3 0.115 4.076 3.960 0.002 0.000 0.318 103 G C 1.934 176.841 174.900 0.013 0.000 1.295 103 G CA 2.326 47.406 45.100 -0.033 0.000 0.999 103 G HN 2.464 nan 8.290 nan 0.000 0.548 104 G N -0.441 108.426 108.800 0.112 0.000 2.586 104 G HA2 0.177 4.138 3.960 0.002 0.000 0.215 104 G HA3 0.177 4.138 3.960 0.002 0.000 0.215 104 G C 1.749 176.709 174.900 0.101 0.000 1.128 104 G CA 2.197 47.444 45.100 0.243 0.000 0.774 104 G HN 1.838 nan 8.290 nan 0.000 0.543 105 T N -1.481 113.069 114.554 -0.006 0.000 3.113 105 T HA 0.165 4.516 4.350 0.002 0.000 0.256 105 T C 1.580 176.142 174.700 -0.230 0.000 1.131 105 T CA 0.329 62.317 62.100 -0.186 0.000 1.074 105 T CB -0.215 68.567 68.868 -0.143 0.000 0.944 105 T HN 0.395 nan 8.240 nan 0.000 0.516 106 L N 0.247 121.368 121.223 -0.169 0.000 4.367 106 L HA -0.261 4.080 4.340 0.002 0.000 0.424 106 L C 1.545 178.236 176.870 -0.299 0.000 1.152 106 L CA 0.503 55.217 54.840 -0.211 0.000 0.974 106 L CB -2.293 39.647 42.059 -0.199 0.000 2.012 106 L HN 0.684 nan 8.230 nan 0.000 0.922 107 G N -1.098 107.532 108.800 -0.284 0.000 2.162 107 G HA2 -0.313 3.648 3.960 0.002 0.000 0.260 107 G HA3 -0.313 3.648 3.960 0.002 0.000 0.260 107 G C 0.525 175.148 174.900 -0.461 0.000 0.976 107 G CA 0.745 45.658 45.100 -0.313 0.000 0.655 107 G HN 1.028 nan 8.290 nan 0.000 0.533 108 V N -2.255 117.297 119.914 -0.604 0.000 3.556 108 V HA 0.651 4.772 4.120 0.002 0.000 0.287 108 V C 0.933 176.598 176.094 -0.716 0.000 1.422 108 V CA 1.223 62.989 62.300 -0.889 0.000 1.038 108 V CB 0.249 31.151 31.823 -1.535 0.000 0.850 108 V HN 1.398 nan 8.190 nan 0.000 0.437 109 S N 0.974 116.407 115.700 -0.444 0.000 2.810 109 S HA 0.694 5.165 4.470 0.002 0.000 0.315 109 S C -0.651 173.859 174.600 -0.150 0.000 1.138 109 S CA -0.031 58.030 58.200 -0.232 0.000 0.889 109 S CB 2.068 65.173 63.200 -0.159 0.000 1.236 109 S HN 0.529 nan 8.310 nan 0.000 0.548 110 D N -0.272 120.082 120.400 -0.076 0.000 2.511 110 D HA 0.355 4.996 4.640 0.002 0.000 0.276 110 D C 1.141 177.441 176.300 0.000 0.000 1.220 110 D CA -0.382 53.596 54.000 -0.037 0.000 1.077 110 D CB -0.800 39.993 40.800 -0.012 0.000 1.126 110 D HN 0.412 nan 8.370 nan 0.000 0.583 111 T N -0.760 113.817 114.554 0.039 0.000 2.737 111 T HA -0.129 4.222 4.350 0.002 0.000 0.269 111 T C 1.364 176.182 174.700 0.196 0.000 1.040 111 T CA 1.226 63.387 62.100 0.103 0.000 1.142 111 T CB -0.157 68.749 68.868 0.064 0.000 0.861 111 T HN 0.377 nan 8.240 nan 0.000 0.456 112 K N 0.461 120.947 120.400 0.143 0.000 2.418 112 K HA 0.213 4.534 4.320 0.002 0.000 0.195 112 K C 1.626 178.359 176.600 0.222 0.000 1.035 112 K CA 0.720 57.124 56.287 0.195 0.000 1.003 112 K CB 0.112 32.673 32.500 0.102 0.000 0.793 112 K HN 0.491 nan 8.250 nan 0.000 0.494 113 G N 1.130 109.944 108.800 0.024 0.000 2.134 113 G HA2 -0.214 3.747 3.960 0.002 0.000 0.209 113 G HA3 -0.214 3.747 3.960 0.002 0.000 0.209 113 G C 0.104 174.957 174.900 -0.079 0.000 0.993 113 G CA 0.068 45.013 45.100 -0.259 0.000 0.669 113 G HN 0.547 nan 8.290 nan 0.000 0.519 114 A N -0.553 122.266 122.820 -0.002 0.000 2.306 114 A HA 1.057 5.378 4.320 0.002 0.000 0.330 114 A C 0.707 178.351 177.584 0.100 0.000 1.146 114 A CA 0.502 52.566 52.037 0.046 0.000 0.827 114 A CB 1.716 20.732 19.000 0.026 0.000 1.178 114 A HN 2.023 nan 8.150 nan 0.000 0.490 115 G N -0.697 108.226 108.800 0.205 0.000 2.495 115 G HA2 0.479 4.440 3.960 0.002 0.000 0.294 115 G HA3 0.479 4.440 3.960 0.002 0.000 0.294 115 G C -1.636 173.483 174.900 0.364 0.000 1.397 115 G CA -0.610 44.665 45.100 0.292 0.000 0.790 115 G HN 0.972 nan 8.290 nan 0.000 0.486 116 H N -0.164 119.069 119.070 0.272 0.000 2.725 116 H HA 0.619 5.176 4.556 0.001 0.000 0.283 116 H C -0.900 174.601 175.328 0.288 0.000 1.110 116 H CA -0.871 55.271 56.048 0.157 0.000 1.289 116 H CB 0.364 30.171 29.762 0.075 0.000 1.400 116 H HN 0.601 nan 8.280 nan 0.000 0.493 117 F N 1.856 121.852 119.950 0.077 0.000 2.878 117 F HA 0.476 5.003 4.527 0.001 0.000 0.322 117 F C -2.559 173.238 175.800 -0.005 0.000 1.154 117 F CA -1.082 56.904 58.000 -0.024 0.000 0.896 117 F CB 0.382 39.357 39.000 -0.041 0.000 1.313 117 F HN 0.026 nan 8.300 nan 0.000 0.451 118 V N 0.942 120.832 119.914 -0.040 0.000 2.709 118 V HA 0.995 5.116 4.120 0.002 0.000 0.308 118 V C -0.076 176.062 176.094 0.074 0.000 1.062 118 V CA 0.013 62.249 62.300 -0.107 0.000 0.901 118 V CB 1.330 33.116 31.823 -0.063 0.000 1.003 118 V HN 1.490 nan 8.190 nan 0.000 0.425 119 G N 2.126 110.986 108.800 0.100 0.000 2.559 119 G HA2 0.587 4.548 3.960 0.002 0.000 0.291 119 G HA3 0.587 4.548 3.960 0.002 0.000 0.291 119 G C -2.064 172.928 174.900 0.154 0.000 1.424 119 G CA -0.488 44.711 45.100 0.165 0.000 0.786 119 G HN 0.556 nan 8.290 nan 0.000 0.485 120 V N 1.162 121.188 119.914 0.186 0.000 2.378 120 V HA 0.500 4.621 4.120 0.002 0.000 0.288 120 V C 0.014 175.965 176.094 -0.239 0.000 1.016 120 V CA -0.666 61.650 62.300 0.027 0.000 0.840 120 V CB 0.974 32.896 31.823 0.165 0.000 0.994 120 V HN 0.934 nan 8.190 nan 0.000 0.431 121 E N 3.937 123.924 120.200 -0.355 0.000 2.222 121 E HA 0.661 5.012 4.350 0.002 0.000 0.272 121 E C -1.605 174.531 176.600 -0.774 0.000 0.982 121 E CA -0.729 55.422 56.400 -0.415 0.000 0.842 121 E CB 1.730 31.348 29.700 -0.137 0.000 1.144 121 E HN 0.408 nan 8.360 nan 0.000 0.397 122 F N 1.477 121.371 119.950 -0.093 0.000 2.451 122 F HA 0.229 4.757 4.527 0.001 0.000 0.367 122 F C -0.343 175.457 175.800 0.000 0.000 1.100 122 F CA -0.997 56.910 58.000 -0.154 0.000 1.171 122 F CB 1.006 39.844 39.000 -0.270 0.000 1.405 122 F HN 0.433 nan 8.300 nan 0.000 0.482 123 D N 1.470 121.849 120.400 -0.035 0.000 2.295 123 D HA 0.140 4.781 4.640 0.002 0.000 0.248 123 D C 0.998 177.318 176.300 0.032 0.000 1.154 123 D CA 0.179 54.127 54.000 -0.087 0.000 0.857 123 D CB 1.472 42.033 40.800 -0.398 0.000 1.117 123 D HN 0.525 nan 8.370 nan 0.000 0.468 124 T N 0.980 115.647 114.554 0.188 0.000 3.134 124 T HA 0.154 4.505 4.350 0.002 0.000 0.260 124 T C 0.009 174.860 174.700 0.252 0.000 1.027 124 T CA -0.378 61.853 62.100 0.219 0.000 0.913 124 T CB -0.264 68.744 68.868 0.232 0.000 1.046 124 T HN 0.333 nan 8.240 nan 0.000 0.553 125 Y N 0.934 121.320 120.300 0.143 0.000 2.441 125 Y HA 0.561 5.113 4.550 0.002 0.000 0.334 125 Y C -0.734 175.282 175.900 0.194 0.000 1.061 125 Y CA -1.313 56.876 58.100 0.149 0.000 1.032 125 Y CB 2.242 40.777 38.460 0.124 0.000 1.266 125 Y HN 0.025 nan 8.280 nan 0.000 0.441 126 S N 4.782 120.262 115.700 -0.367 0.000 2.416 126 S HA 0.296 4.767 4.470 0.002 0.000 0.302 126 S C -1.006 173.580 174.600 -0.024 0.000 1.120 126 S CA -0.421 57.711 58.200 -0.113 0.000 1.067 126 S CB -0.906 62.205 63.200 -0.149 0.000 1.057 126 S HN 0.684 nan 8.310 nan 0.000 0.518 127 N N 2.963 121.800 118.700 0.227 0.000 2.500 127 N HA 0.148 4.888 4.740 0.002 0.000 0.236 127 N C 1.150 176.689 175.510 0.049 0.000 1.022 127 N CA -0.342 52.828 53.050 0.201 0.000 0.935 127 N CB 1.384 40.021 38.487 0.249 0.000 1.147 127 N HN 0.603 nan 8.380 nan 0.000 0.512 128 S N 1.575 117.276 115.700 0.002 0.000 2.419 128 S HA -0.262 4.209 4.470 0.002 0.000 0.235 128 S C 1.593 176.151 174.600 -0.070 0.000 1.019 128 S CA 0.922 59.108 58.200 -0.024 0.000 0.982 128 S CB -0.214 62.973 63.200 -0.022 0.000 0.789 128 S HN 0.712 nan 8.310 nan 0.000 0.490 129 E N 0.551 120.631 120.200 -0.200 0.000 2.338 129 E HA -0.175 4.176 4.350 0.002 0.000 0.197 129 E C 0.426 176.868 176.600 -0.262 0.000 1.007 129 E CA 0.949 57.161 56.400 -0.313 0.000 0.849 129 E CB -0.473 28.921 29.700 -0.510 0.000 0.774 129 E HN 0.748 nan 8.360 nan 0.000 0.506 130 Y N 0.830 121.163 120.300 0.054 0.000 2.584 130 Y HA 0.294 4.845 4.550 0.001 0.000 0.254 130 Y C 0.105 176.029 175.900 0.039 0.000 1.177 130 Y CA -1.149 56.983 58.100 0.052 0.000 1.216 130 Y CB -0.089 38.415 38.460 0.073 0.000 1.172 130 Y HN -0.085 nan 8.280 nan 0.000 0.529 131 N N 0.762 119.534 118.700 0.120 0.000 2.725 131 N HA -0.201 4.540 4.740 0.002 0.000 0.249 131 N C -0.938 174.595 175.510 0.039 0.000 1.103 131 N CA 0.994 54.081 53.050 0.061 0.000 0.707 131 N CB -0.954 37.565 38.487 0.053 0.000 1.043 131 N HN 0.348 nan 8.380 nan 0.000 0.553 132 D N 0.803 121.241 120.400 0.063 0.000 2.423 132 D HA 0.194 4.835 4.640 0.002 0.000 0.238 132 D C -1.779 174.456 176.300 -0.108 0.000 1.142 132 D CA -0.646 53.353 54.000 -0.002 0.000 0.884 132 D CB 0.481 41.363 40.800 0.137 0.000 1.199 132 D HN 0.130 nan 8.370 nan 0.000 0.438 133 P HA 0.097 nan 4.420 nan 0.000 0.272 133 P C -1.845 175.402 177.300 -0.089 0.000 1.230 133 P CA -0.856 62.121 63.100 -0.206 0.000 0.788 133 P CB 0.282 31.783 31.700 -0.332 0.000 0.949 134 P HA -0.054 nan 4.420 nan 0.000 0.237 134 P C 0.149 177.465 177.300 0.026 0.000 1.178 134 P CA 1.109 64.203 63.100 -0.010 0.000 0.766 134 P CB -0.005 31.689 31.700 -0.010 0.000 0.876 135 T N -3.812 110.793 114.554 0.084 0.000 2.883 135 T HA 0.391 4.742 4.350 0.002 0.000 0.284 135 T C -0.242 174.642 174.700 0.305 0.000 1.041 135 T CA -0.844 61.340 62.100 0.138 0.000 1.007 135 T CB 0.856 69.797 68.868 0.123 0.000 1.220 135 T HN -0.292 nan 8.240 nan 0.000 0.552 136 D N 1.627 122.177 120.400 0.250 0.000 2.378 136 D HA 0.342 4.983 4.640 0.002 0.000 0.238 136 D C 0.306 176.887 176.300 0.469 0.000 1.180 136 D CA 0.662 54.840 54.000 0.296 0.000 0.895 136 D CB 0.168 41.070 40.800 0.170 0.000 1.192 136 D HN 0.843 nan 8.370 nan 0.000 0.438 137 H N -3.074 116.261 119.070 0.441 0.000 2.987 137 H HA 0.430 4.986 4.556 0.001 0.000 0.316 137 H C -1.649 173.841 175.328 0.270 0.000 1.380 137 H CA -0.914 55.354 56.048 0.368 0.000 1.160 137 H CB -0.144 29.741 29.762 0.206 0.000 1.865 137 H HN 0.095 nan 8.280 nan 0.000 0.521 138 V N 0.556 120.584 119.914 0.190 0.000 2.483 138 V HA 0.729 4.850 4.120 0.002 0.000 0.295 138 V C 0.561 176.682 176.094 0.046 0.000 1.035 138 V CA 0.156 62.411 62.300 -0.075 0.000 0.896 138 V CB 1.467 33.205 31.823 -0.142 0.000 0.986 138 V HN 1.055 nan 8.190 nan 0.000 0.447 139 G N 3.595 112.374 108.800 -0.036 0.000 2.696 139 G HA2 0.676 4.637 3.960 0.002 0.000 0.295 139 G HA3 0.676 4.637 3.960 0.002 0.000 0.295 139 G C -1.349 173.548 174.900 -0.005 0.000 1.398 139 G CA -0.650 44.477 45.100 0.046 0.000 0.920 139 G HN 0.488 nan 8.290 nan 0.000 0.492 140 I N 1.797 122.383 120.570 0.026 0.000 2.315 140 I HA 0.285 4.456 4.170 0.002 0.000 0.291 140 I C -0.969 175.157 176.117 0.014 0.000 1.006 140 I CA -0.567 60.752 61.300 0.032 0.000 1.265 140 I CB 1.626 39.655 38.000 0.048 0.000 1.387 140 I HN 0.279 nan 8.210 nan 0.000 0.475 141 D N 6.224 126.626 120.400 0.002 0.000 2.308 141 D HA 0.384 5.025 4.640 0.002 0.000 0.242 141 D C -0.483 175.692 176.300 -0.209 0.000 1.059 141 D CA -0.222 53.739 54.000 -0.065 0.000 0.830 141 D CB 2.891 43.706 40.800 0.026 0.000 1.161 141 D HN 0.068 nan 8.370 nan 0.000 0.494 142 V N 3.869 123.633 119.914 -0.250 0.000 2.325 142 V HA 0.197 4.318 4.120 0.002 0.000 0.280 142 V C 0.182 176.041 176.094 -0.392 0.000 1.016 142 V CA -0.817 61.306 62.300 -0.294 0.000 0.818 142 V CB 0.641 32.382 31.823 -0.137 0.000 1.019 142 V HN 0.540 nan 8.190 nan 0.000 0.434 143 N N 1.879 120.155 118.700 -0.707 0.000 2.741 143 N HA -0.183 4.558 4.740 0.002 0.000 0.251 143 N C -0.006 175.304 175.510 -0.333 0.000 1.112 143 N CA 1.608 54.337 53.050 -0.535 0.000 0.750 143 N CB -0.730 37.636 38.487 -0.202 0.000 1.119 143 N HN 0.863 nan 8.380 nan 0.000 0.561 144 S N -1.719 113.747 115.700 -0.389 0.000 2.580 144 S HA 0.367 4.838 4.470 0.002 0.000 0.281 144 S C 0.484 175.101 174.600 0.028 0.000 1.129 144 S CA -0.197 57.974 58.200 -0.050 0.000 0.862 144 S CB 0.936 64.102 63.200 -0.057 0.000 1.090 144 S HN 0.336 nan 8.310 nan 0.000 0.451 145 V N 0.137 120.062 119.914 0.018 0.000 3.573 145 V HA 0.356 4.477 4.120 0.002 0.000 0.270 145 V C 0.583 176.674 176.094 -0.005 0.000 1.221 145 V CA 0.909 63.193 62.300 -0.028 0.000 1.163 145 V CB -0.489 31.202 31.823 -0.220 0.000 0.847 145 V HN 0.747 nan 8.190 nan 0.000 0.468 146 D N 2.137 122.543 120.400 0.011 0.000 2.483 146 D HA 0.186 4.827 4.640 0.002 0.000 0.220 146 D C 0.259 176.580 176.300 0.034 0.000 1.173 146 D CA 0.217 54.256 54.000 0.065 0.000 0.964 146 D CB 0.365 41.209 40.800 0.073 0.000 1.046 146 D HN 0.439 nan 8.370 nan 0.000 0.517 147 S N 1.667 117.395 115.700 0.048 0.000 2.573 147 S HA -0.045 4.426 4.470 0.002 0.000 0.297 147 S C 1.843 176.453 174.600 0.017 0.000 1.280 147 S CA -0.651 57.570 58.200 0.035 0.000 1.061 147 S CB 1.543 64.782 63.200 0.066 0.000 0.812 147 S HN 0.348 nan 8.310 nan 0.000 0.500 148 V N 2.634 122.551 119.914 0.005 0.000 2.548 148 V HA 0.010 4.131 4.120 0.002 0.000 0.249 148 V C 1.004 177.106 176.094 0.013 0.000 1.055 148 V CA 1.542 63.843 62.300 0.002 0.000 1.065 148 V CB -0.443 31.377 31.823 -0.006 0.000 0.681 148 V HN 0.810 nan 8.190 nan 0.000 0.462 149 K N 0.059 120.473 120.400 0.023 0.000 2.557 149 K HA 0.412 4.733 4.320 0.002 0.000 0.257 149 K C -1.002 175.625 176.600 0.045 0.000 0.933 149 K CA -0.252 56.053 56.287 0.030 0.000 0.820 149 K CB 2.147 34.666 32.500 0.031 0.000 1.330 149 K HN 0.232 nan 8.250 nan 0.000 0.432 150 T N -0.984 113.599 114.554 0.048 0.000 2.916 150 T HA 0.665 5.016 4.350 0.002 0.000 0.292 150 T C -1.227 173.527 174.700 0.090 0.000 1.064 150 T CA -0.811 61.339 62.100 0.082 0.000 1.011 150 T CB 1.853 70.754 68.868 0.055 0.000 1.152 150 T HN 0.284 nan 8.240 nan 0.000 0.510 151 V N 2.084 122.082 119.914 0.140 0.000 2.733 151 V HA 0.603 4.724 4.120 0.002 0.000 0.306 151 V C -2.798 173.435 176.094 0.232 0.000 1.084 151 V CA -2.411 59.978 62.300 0.147 0.000 0.905 151 V CB 2.262 34.160 31.823 0.125 0.000 1.010 151 V HN 0.880 nan 8.190 nan 0.000 0.424 152 P HA 0.222 nan 4.420 nan 0.000 0.267 152 P C -1.423 176.106 177.300 0.382 0.000 1.200 152 P CA 0.415 63.677 63.100 0.269 0.000 0.772 152 P CB 0.356 32.162 31.700 0.176 0.000 0.855 153 W N 2.430 123.824 121.300 0.158 0.000 2.961 153 W HA 0.523 5.186 4.660 0.006 0.000 0.368 153 W C -1.955 174.642 176.519 0.130 0.000 1.213 153 W CA -0.416 57.019 57.345 0.151 0.000 1.173 153 W CB 1.174 30.752 29.460 0.197 0.000 1.487 153 W HN 0.249 nan 8.180 nan 0.000 0.585 154 N N 1.601 119.885 118.700 -0.694 0.000 2.549 154 N HA 0.328 5.069 4.740 0.002 0.000 0.290 154 N C -1.979 172.845 175.510 -1.144 0.000 1.122 154 N CA -0.274 52.391 53.050 -0.643 0.000 0.885 154 N CB 2.050 40.349 38.487 -0.313 0.000 1.455 154 N HN 0.366 nan 8.380 nan 0.000 0.521 155 S N 2.738 117.886 115.700 -0.919 0.000 2.474 155 S HA 0.427 4.898 4.470 0.002 0.000 0.276 155 S C -0.562 173.841 174.600 -0.328 0.000 1.227 155 S CA -0.433 57.319 58.200 -0.746 0.000 1.050 155 S CB 0.048 63.043 63.200 -0.342 0.000 0.939 155 S HN 0.336 nan 8.310 nan 0.000 0.490 156 V N 5.294 125.063 119.914 -0.242 0.000 2.370 156 V HA 0.355 4.476 4.120 0.002 0.000 0.279 156 V C 0.624 176.684 176.094 -0.057 0.000 1.029 156 V CA -0.755 61.469 62.300 -0.126 0.000 0.870 156 V CB 1.440 33.196 31.823 -0.111 0.000 0.984 156 V HN 0.916 nan 8.190 nan 0.000 0.451 157 S N 4.071 119.749 115.700 -0.036 0.000 2.525 157 S HA 0.377 4.847 4.470 0.002 0.000 0.285 157 S C 1.382 175.978 174.600 -0.007 0.000 1.283 157 S CA 0.849 59.042 58.200 -0.011 0.000 1.072 157 S CB -0.070 63.125 63.200 -0.009 0.000 0.867 157 S HN 1.872 nan 8.310 nan 0.000 0.492 158 G N 2.933 111.736 108.800 0.006 0.000 2.184 158 G HA2 -0.168 3.793 3.960 0.002 0.000 0.264 158 G HA3 -0.168 3.793 3.960 0.002 0.000 0.264 158 G C 0.224 175.124 174.900 -0.001 0.000 0.975 158 G CA 0.173 45.276 45.100 0.005 0.000 0.642 158 G HN 1.413 nan 8.290 nan 0.000 0.536 159 A N -0.134 122.681 122.820 -0.008 0.000 2.331 159 A HA 0.718 5.039 4.320 0.002 0.000 0.283 159 A C 0.390 177.948 177.584 -0.042 0.000 1.142 159 A CA -0.004 52.017 52.037 -0.026 0.000 0.812 159 A CB 1.330 20.307 19.000 -0.039 0.000 1.074 159 A HN 1.069 nan 8.150 nan 0.000 0.497 160 V N 3.881 123.757 119.914 -0.062 0.000 2.385 160 V HA 0.252 4.373 4.120 0.002 0.000 0.269 160 V C 0.066 176.046 176.094 -0.190 0.000 1.043 160 V CA -0.187 62.047 62.300 -0.109 0.000 0.906 160 V CB 0.899 32.683 31.823 -0.066 0.000 0.995 160 V HN 0.601 nan 8.190 nan 0.000 0.467 161 V N 6.012 125.686 119.914 -0.400 0.000 2.532 161 V HA 0.466 4.587 4.120 0.002 0.000 0.295 161 V C 0.083 175.859 176.094 -0.530 0.000 1.041 161 V CA -0.904 61.098 62.300 -0.498 0.000 0.926 161 V CB 1.740 33.084 31.823 -0.797 0.000 0.992 161 V HN 0.802 nan 8.190 nan 0.000 0.457 162 K N 2.824 123.030 120.400 -0.323 0.000 2.270 162 K HA 0.824 5.145 4.320 0.002 0.000 0.255 162 K C -1.411 175.010 176.600 -0.297 0.000 0.936 162 K CA -0.617 55.507 56.287 -0.271 0.000 0.809 162 K CB 2.355 34.761 32.500 -0.156 0.000 1.131 162 K HN 0.445 nan 8.250 nan 0.000 0.427 163 V N 1.332 120.987 119.914 -0.432 0.000 2.876 163 V HA 0.490 4.611 4.120 0.002 0.000 0.312 163 V C -0.706 175.121 176.094 -0.444 0.000 1.085 163 V CA -0.787 61.236 62.300 -0.461 0.000 0.945 163 V CB 2.372 33.786 31.823 -0.681 0.000 1.017 163 V HN 0.810 nan 8.190 nan 0.000 0.428 164 T N 2.556 116.973 114.554 -0.228 0.000 2.881 164 T HA 0.675 5.026 4.350 0.002 0.000 0.290 164 T C -0.941 173.736 174.700 -0.039 0.000 1.000 164 T CA -0.441 61.581 62.100 -0.130 0.000 0.978 164 T CB 1.780 70.602 68.868 -0.077 0.000 0.997 164 T HN 0.403 nan 8.240 nan 0.000 0.443 165 V N 4.415 124.343 119.914 0.023 0.000 2.588 165 V HA 0.609 4.730 4.120 0.002 0.000 0.304 165 V C -0.647 175.501 176.094 0.090 0.000 1.042 165 V CA -0.807 61.564 62.300 0.119 0.000 0.877 165 V CB 1.813 33.798 31.823 0.271 0.000 0.996 165 V HN 0.801 nan 8.190 nan 0.000 0.425 166 I N 4.474 125.055 120.570 0.018 0.000 2.466 166 I HA 0.436 4.607 4.170 0.002 0.000 0.289 166 I C -1.541 174.474 176.117 -0.170 0.000 1.026 166 I CA -0.764 60.483 61.300 -0.089 0.000 1.078 166 I CB 2.066 40.018 38.000 -0.080 0.000 1.249 166 I HN 0.646 nan 8.210 nan 0.000 0.429 167 Y N 5.260 125.226 120.300 -0.556 0.000 2.338 167 Y HA 0.365 4.916 4.550 0.001 0.000 0.328 167 Y C -0.689 175.006 175.900 -0.342 0.000 0.965 167 Y CA -0.872 56.892 58.100 -0.561 0.000 1.208 167 Y CB 1.263 39.054 38.460 -1.114 0.000 1.132 167 Y HN 0.544 nan 8.280 nan 0.000 0.469 168 D N 3.395 123.384 120.400 -0.685 0.000 2.380 168 D HA 0.151 4.792 4.640 0.002 0.000 0.230 168 D C 0.961 176.894 176.300 -0.613 0.000 1.154 168 D CA 0.280 53.995 54.000 -0.473 0.000 0.859 168 D CB 1.244 41.861 40.800 -0.305 0.000 1.045 168 D HN 0.607 nan 8.370 nan 0.000 0.495 169 S N 2.322 117.828 115.700 -0.322 0.000 2.372 169 S HA -0.277 4.194 4.470 0.002 0.000 0.227 169 S C 2.017 176.542 174.600 -0.125 0.000 1.044 169 S CA 1.314 59.443 58.200 -0.118 0.000 1.050 169 S CB -0.593 62.650 63.200 0.070 0.000 0.901 169 S HN 0.395 nan 8.310 nan 0.000 0.447 170 S N 1.827 117.459 115.700 -0.115 0.000 2.377 170 S HA -0.160 4.311 4.470 0.002 0.000 0.224 170 S C 2.237 176.776 174.600 -0.102 0.000 1.042 170 S CA 2.394 60.543 58.200 -0.085 0.000 1.086 170 S CB -1.088 62.063 63.200 -0.081 0.000 0.995 170 S HN 0.939 nan 8.310 nan 0.000 0.428 171 T N -1.492 112.973 114.554 -0.147 0.000 3.081 171 T HA 0.238 4.589 4.350 0.002 0.000 0.255 171 T C 0.526 175.129 174.700 -0.161 0.000 1.113 171 T CA 0.492 62.512 62.100 -0.132 0.000 1.082 171 T CB -0.369 68.422 68.868 -0.127 0.000 0.939 171 T HN 0.528 nan 8.240 nan 0.000 0.506 172 K N 1.140 121.377 120.400 -0.271 0.000 3.069 172 K HA -0.126 4.195 4.320 0.002 0.000 0.267 172 K C -0.695 175.743 176.600 -0.270 0.000 1.082 172 K CA 0.702 56.816 56.287 -0.289 0.000 0.782 172 K CB -2.455 30.034 32.500 -0.019 0.000 1.230 172 K HN 0.481 nan 8.250 nan 0.000 0.488 173 T N 1.197 115.523 114.554 -0.381 0.000 2.799 173 T HA 0.438 4.788 4.350 0.002 0.000 0.286 173 T C -0.279 174.315 174.700 -0.177 0.000 0.973 173 T CA -0.695 61.289 62.100 -0.194 0.000 1.035 173 T CB 1.355 70.135 68.868 -0.147 0.000 0.932 173 T HN 0.196 nan 8.240 nan 0.000 0.469 174 L N 4.261 125.523 121.223 0.066 0.000 2.294 174 L HA 0.570 4.911 4.340 0.002 0.000 0.283 174 L C -0.294 176.635 176.870 0.099 0.000 1.015 174 L CA -0.143 54.808 54.840 0.185 0.000 0.831 174 L CB 0.842 43.090 42.059 0.314 0.000 1.217 174 L HN 0.691 nan 8.230 nan 0.000 0.420 175 S N 3.944 119.680 115.700 0.059 0.000 2.482 175 S HA 0.877 5.348 4.470 0.002 0.000 0.303 175 S C -0.673 173.972 174.600 0.074 0.000 1.091 175 S CA -0.830 57.401 58.200 0.051 0.000 1.057 175 S CB 1.883 65.090 63.200 0.011 0.000 1.031 175 S HN 0.349 nan 8.310 nan 0.000 0.485 176 V N 1.246 121.208 119.914 0.081 0.000 2.604 176 V HA 0.845 4.966 4.120 0.002 0.000 0.305 176 V C -0.212 175.919 176.094 0.062 0.000 1.043 176 V CA -0.775 61.581 62.300 0.093 0.000 0.888 176 V CB 1.608 33.512 31.823 0.136 0.000 0.995 176 V HN 1.163 nan 8.190 nan 0.000 0.429 177 A N 4.332 127.174 122.820 0.038 0.000 2.340 177 A HA 0.787 5.108 4.320 0.002 0.000 0.297 177 A C -0.857 176.730 177.584 0.004 0.000 1.195 177 A CA -0.470 51.580 52.037 0.021 0.000 0.769 177 A CB 1.180 20.181 19.000 0.002 0.000 1.163 177 A HN 0.671 nan 8.150 nan 0.000 0.472 178 V N 2.622 122.554 119.914 0.030 0.000 2.370 178 V HA 0.407 4.528 4.120 0.002 0.000 0.279 178 V C 0.239 176.359 176.094 0.044 0.000 1.029 178 V CA -0.211 62.098 62.300 0.015 0.000 0.870 178 V CB 1.347 33.181 31.823 0.018 0.000 0.984 178 V HN 0.816 nan 8.190 nan 0.000 0.451 179 T N 5.350 119.903 114.554 -0.002 0.000 2.781 179 T HA 0.299 4.650 4.350 0.002 0.000 0.305 179 T C 0.355 175.071 174.700 0.028 0.000 1.001 179 T CA -0.419 61.689 62.100 0.014 0.000 0.950 179 T CB -0.022 68.831 68.868 -0.024 0.000 0.955 179 T HN 0.598 nan 8.240 nan 0.000 0.471 180 N N 2.382 121.139 118.700 0.095 0.000 2.263 180 N HA 0.000 4.741 4.740 0.002 0.000 0.239 180 N C 1.290 176.811 175.510 0.018 0.000 1.317 180 N CA -0.247 52.858 53.050 0.091 0.000 0.909 180 N CB 0.651 39.206 38.487 0.113 0.000 1.171 180 N HN 0.693 nan 8.380 nan 0.000 0.492 181 D N -0.781 119.617 120.400 -0.005 0.000 2.347 181 D HA -0.126 4.515 4.640 0.002 0.000 0.213 181 D C 0.677 176.970 176.300 -0.012 0.000 0.985 181 D CA 0.559 54.548 54.000 -0.019 0.000 0.879 181 D CB -0.314 40.468 40.800 -0.032 0.000 0.919 181 D HN 0.702 nan 8.370 nan 0.000 0.526 182 N N -0.977 117.720 118.700 -0.005 0.000 2.383 182 N HA 0.115 4.856 4.740 0.002 0.000 0.192 182 N C 1.462 176.975 175.510 0.005 0.000 1.141 182 N CA 0.580 53.628 53.050 -0.003 0.000 0.851 182 N CB 0.403 38.887 38.487 -0.005 0.000 0.976 182 N HN 0.165 nan 8.380 nan 0.000 0.465 183 G N 0.087 108.892 108.800 0.008 0.000 2.284 183 G HA2 -0.265 3.696 3.960 0.002 0.000 0.230 183 G HA3 -0.265 3.696 3.960 0.002 0.000 0.230 183 G C -0.537 174.376 174.900 0.022 0.000 1.021 183 G CA 0.156 45.262 45.100 0.011 0.000 0.619 183 G HN 0.460 nan 8.290 nan 0.000 0.510 184 D N 1.472 121.892 120.400 0.033 0.000 2.414 184 D HA 0.497 5.137 4.640 0.002 0.000 0.242 184 D C 1.141 177.483 176.300 0.070 0.000 1.129 184 D CA 0.412 54.441 54.000 0.049 0.000 0.885 184 D CB 0.957 41.791 40.800 0.057 0.000 1.198 184 D HN 0.843 nan 8.370 nan 0.000 0.437 185 I N -1.806 118.803 120.570 0.066 0.000 2.525 185 I HA 0.562 4.733 4.170 0.002 0.000 0.301 185 I C -0.311 175.866 176.117 0.101 0.000 0.992 185 I CA -0.555 60.790 61.300 0.075 0.000 1.162 185 I CB 1.953 39.980 38.000 0.046 0.000 1.332 185 I HN -0.033 nan 8.210 nan 0.000 0.458 186 T N 3.192 117.819 114.554 0.122 0.000 2.841 186 T HA 0.631 4.982 4.350 0.002 0.000 0.283 186 T C -0.216 174.540 174.700 0.093 0.000 1.000 186 T CA -0.580 61.602 62.100 0.137 0.000 0.977 186 T CB 1.735 70.734 68.868 0.219 0.000 0.979 186 T HN 0.907 nan 8.240 nan 0.000 0.446 187 T N 0.386 114.989 114.554 0.081 0.000 2.906 187 T HA 0.852 5.203 4.350 0.002 0.000 0.295 187 T C -0.798 173.940 174.700 0.064 0.000 1.075 187 T CA -0.899 61.240 62.100 0.064 0.000 1.005 187 T CB 1.702 70.598 68.868 0.048 0.000 1.136 187 T HN 0.682 nan 8.240 nan 0.000 0.498 188 I N 0.503 121.109 120.570 0.060 0.000 2.722 188 I HA 0.695 4.866 4.170 0.002 0.000 0.292 188 I C -1.714 174.437 176.117 0.056 0.000 1.267 188 I CA -0.847 60.487 61.300 0.057 0.000 1.036 188 I CB 1.646 39.682 38.000 0.059 0.000 1.281 188 I HN 1.195 nan 8.210 nan 0.000 0.423 189 A N 5.276 128.124 122.820 0.047 0.000 2.498 189 A HA 0.896 5.217 4.320 0.002 0.000 0.298 189 A C -1.432 176.178 177.584 0.043 0.000 1.075 189 A CA -0.443 51.620 52.037 0.044 0.000 0.714 189 A CB 2.094 21.109 19.000 0.025 0.000 1.299 189 A HN 0.630 nan 8.150 nan 0.000 0.407 190 Q N 0.277 120.107 119.800 0.050 0.000 2.438 190 Q HA 0.498 4.839 4.340 0.002 0.000 0.272 190 Q C -2.158 173.875 176.000 0.056 0.000 0.994 190 Q CA -0.402 55.430 55.803 0.048 0.000 0.887 190 Q CB 1.997 30.768 28.738 0.055 0.000 1.432 190 Q HN 0.770 nan 8.270 nan 0.000 0.392 191 V N 3.651 123.588 119.914 0.038 0.000 2.408 191 V HA 0.558 4.678 4.120 0.002 0.000 0.267 191 V C -0.565 175.572 176.094 0.071 0.000 1.047 191 V CA -0.228 62.096 62.300 0.039 0.000 0.937 191 V CB 1.082 32.912 31.823 0.011 0.000 0.999 191 V HN 0.606 nan 8.190 nan 0.000 0.472 192 V N 4.080 124.078 119.914 0.141 0.000 2.577 192 V HA 0.373 4.494 4.120 0.002 0.000 0.303 192 V C -0.457 175.756 176.094 0.198 0.000 1.042 192 V CA -0.768 61.620 62.300 0.147 0.000 0.872 192 V CB 2.130 34.048 31.823 0.159 0.000 0.998 192 V HN 0.791 nan 8.190 nan 0.000 0.423 193 D N 4.046 124.504 120.400 0.097 0.000 2.468 193 D HA 0.312 4.953 4.640 0.002 0.000 0.218 193 D C 1.154 177.470 176.300 0.027 0.000 1.155 193 D CA -0.081 53.962 54.000 0.072 0.000 0.924 193 D CB 1.006 41.805 40.800 -0.003 0.000 1.029 193 D HN 0.459 nan 8.370 nan 0.000 0.515 194 L N 2.816 124.075 121.223 0.059 0.000 2.079 194 L HA -0.181 4.159 4.340 0.002 0.000 0.210 194 L C 2.385 179.220 176.870 -0.059 0.000 1.081 194 L CA 1.028 55.869 54.840 0.002 0.000 0.752 194 L CB -0.269 41.779 42.059 -0.017 0.000 0.896 194 L HN 0.381 nan 8.230 nan 0.000 0.433 195 K N 0.335 120.583 120.400 -0.254 0.000 2.147 195 K HA -0.166 4.155 4.320 0.002 0.000 0.205 195 K C 1.943 178.203 176.600 -0.568 0.000 1.049 195 K CA 1.342 57.123 56.287 -0.844 0.000 0.936 195 K CB 0.042 31.989 32.500 -0.921 0.000 0.722 195 K HN 0.303 nan 8.250 nan 0.000 0.446 196 A N 0.337 122.999 122.820 -0.262 0.000 2.081 196 A HA 0.033 4.354 4.320 0.002 0.000 0.214 196 A C 1.538 179.102 177.584 -0.033 0.000 1.158 196 A CA 0.528 52.479 52.037 -0.143 0.000 0.724 196 A CB 0.134 19.069 19.000 -0.108 0.000 0.826 196 A HN 0.088 nan 8.150 nan 0.000 0.463 197 K N -0.828 119.575 120.400 0.004 0.000 2.308 197 K HA 0.384 4.705 4.320 0.002 0.000 0.197 197 K C 0.099 176.825 176.600 0.209 0.000 1.049 197 K CA 0.379 56.711 56.287 0.075 0.000 0.991 197 K CB 0.127 32.646 32.500 0.030 0.000 0.836 197 K HN 0.414 nan 8.250 nan 0.000 0.500 198 L N 1.993 123.325 121.223 0.181 0.000 2.333 198 L HA 0.414 4.755 4.340 0.002 0.000 0.263 198 L C -2.370 174.726 176.870 0.376 0.000 1.014 198 L CA -2.267 52.688 54.840 0.191 0.000 0.820 198 L CB 2.269 44.367 42.059 0.064 0.000 1.352 198 L HN -0.136 nan 8.230 nan 0.000 0.421 199 P HA 0.142 nan 4.420 nan 0.000 0.279 199 P C -0.110 177.201 177.300 0.019 0.000 1.282 199 P CA -0.323 62.907 63.100 0.215 0.000 0.788 199 P CB 0.907 32.637 31.700 0.051 0.000 1.139 200 E N -0.300 119.606 120.200 -0.490 0.000 2.118 200 E HA -0.152 4.199 4.350 0.002 0.000 0.195 200 E C 0.383 176.743 176.600 -0.400 0.000 0.992 200 E CA 1.257 57.084 56.400 -0.955 0.000 0.804 200 E CB -0.036 29.109 29.700 -0.925 0.000 0.741 200 E HN 0.342 nan 8.360 nan 0.000 0.458 201 R N 0.308 120.668 120.500 -0.233 0.000 2.387 201 R HA 0.326 4.667 4.340 0.002 0.000 0.314 201 R C -0.574 175.656 176.300 -0.116 0.000 0.958 201 R CA -0.469 55.550 56.100 -0.134 0.000 0.846 201 R CB 1.922 32.154 30.300 -0.113 0.000 1.147 201 R HN -0.075 nan 8.270 nan 0.000 0.447 202 V N -1.335 118.513 119.914 -0.109 0.000 3.156 202 V HA 0.663 4.784 4.120 0.002 0.000 0.311 202 V C -0.834 175.144 176.094 -0.192 0.000 1.208 202 V CA -1.136 61.049 62.300 -0.191 0.000 1.063 202 V CB 2.416 34.060 31.823 -0.298 0.000 1.098 202 V HN 0.583 nan 8.190 nan 0.000 0.452 203 K N 0.567 120.788 120.400 -0.298 0.000 2.427 203 K HA 0.659 4.980 4.320 0.002 0.000 0.252 203 K C -1.909 174.405 176.600 -0.477 0.000 0.931 203 K CA -0.300 55.846 56.287 -0.237 0.000 0.793 203 K CB 2.259 34.652 32.500 -0.178 0.000 1.211 203 K HN 0.585 nan 8.250 nan 0.000 0.426 204 F N 0.383 120.152 119.950 -0.302 0.000 2.399 204 F HA 0.682 5.209 4.527 0.001 0.000 0.328 204 F C 1.054 176.550 175.800 -0.507 0.000 1.084 204 F CA 0.099 57.826 58.000 -0.456 0.000 1.053 204 F CB 2.054 40.928 39.000 -0.210 0.000 1.209 204 F HN 0.675 nan 8.300 nan 0.000 0.502 205 G N 0.665 108.938 108.800 -0.879 0.000 2.340 205 G HA2 0.497 4.458 3.960 0.002 0.000 0.299 205 G HA3 0.497 4.458 3.960 0.002 0.000 0.299 205 G C -2.224 171.914 174.900 -1.269 0.000 1.291 205 G CA -0.856 43.658 45.100 -0.978 0.000 0.841 205 G HN 0.292 nan 8.290 nan 0.000 0.500 206 F N -0.060 119.680 119.950 -0.349 0.000 2.579 206 F HA 0.868 5.396 4.527 0.002 0.000 0.324 206 F C 0.527 176.388 175.800 0.101 0.000 1.058 206 F CA -0.784 57.140 58.000 -0.126 0.000 0.944 206 F CB 2.681 41.511 39.000 -0.282 0.000 1.245 206 F HN 0.564 nan 8.300 nan 0.000 0.477 207 S N 0.880 116.717 115.700 0.230 0.000 2.533 207 S HA 0.911 5.382 4.470 0.002 0.000 0.271 207 S C -1.515 173.010 174.600 -0.125 0.000 1.143 207 S CA -0.257 57.946 58.200 0.006 0.000 0.891 207 S CB 1.393 64.467 63.200 -0.211 0.000 1.105 207 S HN 1.128 nan 8.310 nan 0.000 0.468 208 A N 2.033 124.728 122.820 -0.208 0.000 2.594 208 A HA 0.983 5.304 4.320 0.002 0.000 0.291 208 A C -0.565 176.817 177.584 -0.337 0.000 1.105 208 A CA -0.262 51.546 52.037 -0.382 0.000 0.694 208 A CB 1.441 20.070 19.000 -0.618 0.000 1.291 208 A HN 1.849 nan 8.150 nan 0.000 0.410 209 S N -1.043 114.436 115.700 -0.369 0.000 2.643 209 S HA 0.925 5.396 4.470 0.002 0.000 0.270 209 S C -0.163 174.383 174.600 -0.090 0.000 1.166 209 S CA -0.150 57.936 58.200 -0.190 0.000 0.815 209 S CB 1.063 64.172 63.200 -0.152 0.000 1.139 209 S HN 2.321 nan 8.310 nan 0.000 0.472 210 G N -0.096 108.674 108.800 -0.049 0.000 2.921 210 G HA2 0.798 4.759 3.960 0.002 0.000 0.291 210 G HA3 0.798 4.759 3.960 0.002 0.000 0.291 210 G C -0.459 174.405 174.900 -0.060 0.000 1.370 210 G CA -0.108 44.976 45.100 -0.026 0.000 0.847 210 G HN 1.587 nan 8.290 nan 0.000 0.532 211 S N -1.694 113.963 115.700 -0.072 0.000 3.516 211 S HA 0.498 4.969 4.470 0.002 0.000 0.288 211 S C 1.243 175.810 174.600 -0.056 0.000 1.051 211 S CA -0.182 57.978 58.200 -0.066 0.000 1.109 211 S CB 0.574 63.723 63.200 -0.085 0.000 1.338 211 S HN 0.620 nan 8.310 nan 0.000 0.743 212 L N 0.281 121.488 121.223 -0.027 0.000 2.145 212 L HA 0.341 4.682 4.340 0.002 0.000 0.201 212 L C 2.142 179.060 176.870 0.080 0.000 1.075 212 L CA 1.481 56.328 54.840 0.012 0.000 0.773 212 L CB -0.709 41.363 42.059 0.022 0.000 0.936 212 L HN 0.877 nan 8.230 nan 0.000 0.451 213 G N -1.143 107.706 108.800 0.081 0.000 2.887 213 G HA2 0.117 4.078 3.960 0.002 0.000 0.211 213 G HA3 0.117 4.078 3.960 0.002 0.000 0.211 213 G C 0.628 175.645 174.900 0.194 0.000 1.152 213 G CA 0.427 45.634 45.100 0.177 0.000 0.769 213 G HN 0.428 nan 8.290 nan 0.000 0.541 214 G N 0.394 109.220 108.800 0.045 0.000 2.415 214 G HA2 0.641 4.602 3.960 0.002 0.000 0.317 214 G HA3 0.641 4.602 3.960 0.002 0.000 0.317 214 G C -0.614 174.263 174.900 -0.039 0.000 1.152 214 G CA -0.666 44.442 45.100 0.014 0.000 0.956 214 G HN 0.229 nan 8.290 nan 0.000 0.458 215 R N 1.328 121.801 120.500 -0.046 0.000 2.668 215 R HA 0.575 4.916 4.340 0.002 0.000 0.272 215 R C -0.864 175.384 176.300 -0.087 0.000 1.019 215 R CA -0.868 55.142 56.100 -0.151 0.000 0.894 215 R CB 2.544 32.550 30.300 -0.491 0.000 1.228 215 R HN 0.792 nan 8.270 nan 0.000 0.460 216 Q N 1.589 121.310 119.800 -0.131 0.000 2.687 216 Q HA 0.399 4.740 4.340 0.002 0.000 0.295 216 Q C -1.331 174.466 176.000 -0.339 0.000 0.920 216 Q CA -0.946 54.739 55.803 -0.197 0.000 0.766 216 Q CB 1.243 29.857 28.738 -0.207 0.000 1.467 216 Q HN 0.499 nan 8.270 nan 0.000 0.415 217 I N 2.138 122.554 120.570 -0.257 0.000 2.452 217 I HA 0.196 4.366 4.170 0.002 0.000 0.287 217 I C -0.702 175.239 176.117 -0.294 0.000 1.079 217 I CA -0.192 60.991 61.300 -0.196 0.000 1.387 217 I CB 0.249 38.201 38.000 -0.079 0.000 1.404 217 I HN 0.508 nan 8.210 nan 0.000 0.522 218 H N 6.748 125.819 119.070 0.002 0.000 2.638 218 H HA 0.576 5.133 4.556 0.002 0.000 0.317 218 H C -0.797 174.523 175.328 -0.013 0.000 1.006 218 H CA -0.472 55.576 56.048 -0.000 0.000 1.222 218 H CB 1.007 30.749 29.762 -0.032 0.000 1.419 218 H HN 0.393 nan 8.280 nan 0.000 0.489 219 L N 3.932 125.223 121.223 0.114 0.000 2.346 219 L HA 0.483 4.824 4.340 0.002 0.000 0.274 219 L C -0.694 176.204 176.870 0.047 0.000 1.007 219 L CA -1.017 53.861 54.840 0.064 0.000 0.818 219 L CB 1.930 44.033 42.059 0.074 0.000 1.284 219 L HN 0.504 nan 8.230 nan 0.000 0.424 220 I N 2.272 122.814 120.570 -0.047 0.000 2.389 220 I HA 0.363 4.534 4.170 0.002 0.000 0.288 220 I C 0.634 176.821 176.117 0.117 0.000 0.999 220 I CA -0.192 61.039 61.300 -0.115 0.000 1.129 220 I CB 1.698 39.414 38.000 -0.474 0.000 1.288 220 I HN 0.706 nan 8.210 nan 0.000 0.444 221 R N 2.930 123.566 120.500 0.225 0.000 2.167 221 R HA 0.182 4.523 4.340 0.002 0.000 0.201 221 R C 0.276 176.824 176.300 0.413 0.000 1.024 221 R CA 0.373 56.654 56.100 0.301 0.000 1.053 221 R CB 0.363 30.768 30.300 0.175 0.000 0.987 221 R HN 0.760 nan 8.270 nan 0.000 0.493 222 S N -1.413 114.547 115.700 0.434 0.000 2.625 222 S HA 0.558 5.029 4.470 0.002 0.000 0.271 222 S C -2.049 172.970 174.600 0.699 0.000 1.161 222 S CA -0.943 57.517 58.200 0.434 0.000 0.820 222 S CB 2.265 65.620 63.200 0.259 0.000 1.137 222 S HN 0.262 nan 8.310 nan 0.000 0.470 223 W N 1.819 123.407 121.300 0.479 0.000 4.000 223 W HA 0.595 5.256 4.660 0.002 0.000 0.302 223 W C -1.484 175.324 176.519 0.482 0.000 1.206 223 W CA -0.376 57.340 57.345 0.617 0.000 1.286 223 W CB 1.219 31.226 29.460 0.911 0.000 1.234 223 W HN 1.220 nan 8.180 nan 0.000 0.477 224 S N 4.533 120.450 115.700 0.361 0.000 2.536 224 S HA 0.914 5.385 4.470 0.002 0.000 0.298 224 S C -1.450 172.967 174.600 -0.305 0.000 1.083 224 S CA -0.598 57.544 58.200 -0.096 0.000 0.995 224 S CB 2.816 65.993 63.200 -0.037 0.000 1.058 224 S HN 0.673 nan 8.310 nan 0.000 0.488 225 F N 0.407 119.766 119.950 -0.985 0.000 2.641 225 F HA 0.670 5.198 4.527 0.001 0.000 0.308 225 F C -1.454 173.858 175.800 -0.813 0.000 1.105 225 F CA 0.010 57.410 58.000 -1.000 0.000 0.964 225 F CB 2.066 40.016 39.000 -1.750 0.000 1.294 225 F HN 0.769 nan 8.300 nan 0.000 0.442 226 T N 3.179 117.077 114.554 -1.093 0.000 3.172 226 T HA 0.552 4.903 4.350 0.002 0.000 0.320 226 T C -1.488 172.769 174.700 -0.739 0.000 1.085 226 T CA -0.820 60.873 62.100 -0.678 0.000 1.052 226 T CB 1.430 70.080 68.868 -0.363 0.000 1.107 226 T HN 0.718 nan 8.240 nan 0.000 0.458 227 S N 1.625 117.070 115.700 -0.425 0.000 2.548 227 S HA 0.875 5.346 4.470 0.002 0.000 0.286 227 S C -0.869 173.730 174.600 -0.003 0.000 1.098 227 S CA -0.794 57.316 58.200 -0.150 0.000 0.930 227 S CB 2.103 65.317 63.200 0.022 0.000 1.070 227 S HN 0.513 nan 8.310 nan 0.000 0.480 228 T N 2.929 117.514 114.554 0.050 0.000 2.937 228 T HA 0.513 4.864 4.350 0.002 0.000 0.297 228 T C -1.359 173.398 174.700 0.096 0.000 0.991 228 T CA -0.450 61.683 62.100 0.055 0.000 0.990 228 T CB 1.169 70.049 68.868 0.018 0.000 0.991 228 T HN 0.670 nan 8.240 nan 0.000 0.440 229 L N 4.972 126.255 121.223 0.100 0.000 2.287 229 L HA 0.569 4.910 4.340 0.002 0.000 0.287 229 L C -0.606 176.313 176.870 0.083 0.000 1.022 229 L CA -0.793 54.116 54.840 0.114 0.000 0.814 229 L CB 0.574 42.709 42.059 0.126 0.000 1.217 229 L HN 0.548 nan 8.230 nan 0.000 0.420 230 I N 4.763 125.381 120.570 0.079 0.000 2.421 230 I HA 0.101 4.272 4.170 0.002 0.000 0.291 230 I C 0.296 176.450 176.117 0.062 0.000 1.089 230 I CA 0.062 61.398 61.300 0.058 0.000 1.354 230 I CB 0.305 38.336 38.000 0.051 0.000 1.413 230 I HN 0.670 nan 8.210 nan 0.000 0.513 231 T N 2.318 116.902 114.554 0.051 0.000 2.794 231 T HA 0.292 4.643 4.350 0.002 0.000 0.304 231 T C 0.508 175.231 174.700 0.038 0.000 0.973 231 T CA -0.507 61.621 62.100 0.047 0.000 0.972 231 T CB 0.924 69.815 68.868 0.039 0.000 0.952 231 T HN 0.796 nan 8.240 nan 0.000 0.509 232 T N 0.000 114.579 114.554 0.042 0.000 3.816 232 T HA 0.000 4.351 4.350 0.002 0.000 0.228 232 T CA 0.000 62.121 62.100 0.036 0.000 1.349 232 T CB 0.000 68.888 68.868 0.033 0.000 0.612 232 T HN 0.000 nan 8.240 nan 0.000 0.658