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 2dvf_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 0.000 177.604 177.584 0.033 0.000 1.274 1 A CA 0.000 52.054 52.037 0.029 0.000 0.836 1 A CB 0.000 19.011 19.000 0.019 0.000 0.831 2 E N 1.656 121.883 120.200 0.046 0.000 2.115 2 E HA 0.612 4.962 4.350 0.000 0.000 0.282 2 E C -0.589 176.048 176.600 0.063 0.000 0.987 2 E CA 0.022 56.454 56.400 0.053 0.000 0.797 2 E CB 0.876 30.613 29.700 0.062 0.000 1.086 2 E HN 0.463 nan 8.360 nan 0.000 0.397 3 T N 3.051 117.637 114.554 0.055 0.000 2.893 3 T HA 0.411 4.761 4.350 0.000 0.000 0.293 3 T C -1.092 173.649 174.700 0.068 0.000 1.027 3 T CA -0.554 61.578 62.100 0.053 0.000 0.988 3 T CB 1.593 70.472 68.868 0.019 0.000 1.043 3 T HN 0.220 nan 8.240 nan 0.000 0.461 4 V N 3.201 123.171 119.914 0.094 0.000 2.540 4 V HA 0.835 4.956 4.120 0.000 0.000 0.302 4 V C -0.483 175.648 176.094 0.062 0.000 1.035 4 V CA -0.724 61.653 62.300 0.128 0.000 0.873 4 V CB 1.740 33.697 31.823 0.222 0.000 0.992 4 V HN 1.087 nan 8.190 nan 0.000 0.428 5 S N 4.495 120.194 115.700 -0.000 0.000 2.543 5 S HA 0.911 5.381 4.470 0.000 0.000 0.271 5 S C -1.106 173.403 174.600 -0.152 0.000 1.148 5 S CA -0.752 57.346 58.200 -0.169 0.000 0.914 5 S CB 1.969 65.077 63.200 -0.153 0.000 1.096 5 S HN 1.063 nan 8.310 nan 0.000 0.471 6 F N -0.548 119.193 119.950 -0.349 0.000 2.686 6 F HA 0.884 5.411 4.527 0.000 0.000 0.311 6 F C -1.224 174.239 175.800 -0.561 0.000 1.128 6 F CA -1.067 56.622 58.000 -0.518 0.000 0.946 6 F CB 1.317 39.853 39.000 -0.774 0.000 1.336 6 F HN 0.697 nan 8.300 nan 0.000 0.457 7 N N 0.680 119.188 118.700 -0.320 0.000 2.519 7 N HA 0.550 5.290 4.740 0.000 0.000 0.291 7 N C -2.373 172.929 175.510 -0.347 0.000 1.107 7 N CA -0.358 52.532 53.050 -0.267 0.000 0.904 7 N CB 1.147 39.539 38.487 -0.158 0.000 1.500 7 N HN 0.581 nan 8.380 nan 0.000 0.510 8 F N 2.331 122.299 119.950 0.029 0.000 2.402 8 F HA 0.464 4.991 4.527 0.000 0.000 0.355 8 F C 1.259 176.932 175.800 -0.211 0.000 1.123 8 F CA -0.845 57.047 58.000 -0.182 0.000 1.021 8 F CB 1.489 40.262 39.000 -0.378 0.000 1.160 8 F HN 0.488 nan 8.300 nan 0.000 0.451 9 N N 0.914 119.598 118.700 -0.025 0.000 2.325 9 N HA 0.026 4.766 4.740 0.000 0.000 0.182 9 N C -0.114 175.350 175.510 -0.077 0.000 1.088 9 N CA 0.356 53.394 53.050 -0.020 0.000 0.879 9 N CB 0.596 39.083 38.487 -0.001 0.000 0.983 9 N HN 0.585 nan 8.380 nan 0.000 0.471 10 S N -0.892 114.679 115.700 -0.215 0.000 2.587 10 S HA 0.632 5.102 4.470 0.000 0.000 0.269 10 S C -1.292 173.045 174.600 -0.438 0.000 1.154 10 S CA -0.883 57.193 58.200 -0.208 0.000 0.824 10 S CB 1.081 64.270 63.200 -0.017 0.000 1.118 10 S HN -0.060 nan 8.310 nan 0.000 0.462 11 F N 0.891 120.909 119.950 0.114 0.000 2.661 11 F HA 0.897 5.424 4.527 0.000 0.000 0.347 11 F C 0.385 176.242 175.800 0.095 0.000 1.086 11 F CA -0.277 57.767 58.000 0.073 0.000 1.016 11 F CB 2.254 41.280 39.000 0.044 0.000 1.368 11 F HN 0.993 nan 8.300 nan 0.000 0.505 12 S N -1.039 114.861 115.700 0.332 0.000 2.570 12 S HA 0.302 4.772 4.470 0.000 0.000 0.286 12 S C -1.480 173.265 174.600 0.240 0.000 1.143 12 S CA -1.303 57.024 58.200 0.212 0.000 0.921 12 S CB 1.185 64.471 63.200 0.144 0.000 1.108 12 S HN 0.675 nan 8.310 nan 0.000 0.456 13 E N 1.079 121.340 120.200 0.102 0.000 2.392 13 E HA 0.488 4.838 4.350 0.000 0.000 0.264 13 E C 1.052 177.720 176.600 0.113 0.000 1.024 13 E CA -0.135 56.288 56.400 0.038 0.000 0.903 13 E CB 0.262 29.830 29.700 -0.220 0.000 0.963 13 E HN 1.703 nan 8.360 nan 0.000 0.432 14 G N 3.211 112.113 108.800 0.170 0.000 2.259 14 G HA2 -0.308 3.652 3.960 0.000 0.000 0.217 14 G HA3 -0.308 3.652 3.960 0.000 0.000 0.217 14 G C 0.150 175.121 174.900 0.118 0.000 1.001 14 G CA 0.039 45.205 45.100 0.111 0.000 0.627 14 G HN 0.739 nan 8.290 nan 0.000 0.501 15 N N 2.312 121.107 118.700 0.159 0.000 2.406 15 N HA 0.342 5.082 4.740 0.000 0.000 0.265 15 N C -0.202 175.358 175.510 0.083 0.000 1.203 15 N CA -0.964 52.163 53.050 0.129 0.000 0.945 15 N CB 1.136 39.720 38.487 0.162 0.000 1.165 15 N HN 0.133 nan 8.380 nan 0.000 0.485 16 P HA -0.189 nan 4.420 nan 0.000 0.220 16 P C 0.646 177.909 177.300 -0.061 0.000 1.144 16 P CA 0.923 64.022 63.100 -0.003 0.000 0.800 16 P CB 0.140 31.838 31.700 -0.005 0.000 0.772 17 A N -0.791 122.014 122.820 -0.025 0.000 2.209 17 A HA 0.085 4.405 4.320 0.000 0.000 0.212 17 A C 1.306 178.796 177.584 -0.157 0.000 1.158 17 A CA 0.356 52.347 52.037 -0.077 0.000 0.742 17 A CB -0.759 18.344 19.000 0.172 0.000 0.790 17 A HN 0.211 nan 8.150 nan 0.000 0.472 18 I N -0.094 120.356 120.570 -0.200 0.000 2.474 18 I HA 0.224 4.394 4.170 0.000 0.000 0.294 18 I C -0.688 175.125 176.117 -0.507 0.000 1.005 18 I CA -0.546 60.509 61.300 -0.409 0.000 1.113 18 I CB 1.922 39.534 38.000 -0.647 0.000 1.289 18 I HN 0.111 nan 8.210 nan 0.000 0.436 19 N N 5.337 123.740 118.700 -0.494 0.000 2.444 19 N HA 0.452 5.192 4.740 0.000 0.000 0.262 19 N C -1.462 173.793 175.510 -0.424 0.000 0.974 19 N CA -0.548 52.293 53.050 -0.348 0.000 0.933 19 N CB 1.240 39.606 38.487 -0.202 0.000 1.137 19 N HN 0.289 nan 8.380 nan 0.000 0.498 20 F N 1.753 121.671 119.950 -0.052 0.000 2.404 20 F HA 0.309 4.836 4.527 0.000 0.000 0.354 20 F C 0.524 176.296 175.800 -0.046 0.000 1.122 20 F CA -0.532 57.436 58.000 -0.054 0.000 1.080 20 F CB 1.163 40.131 39.000 -0.053 0.000 1.131 20 F HN 0.183 nan 8.300 nan 0.000 0.471 21 Q N 2.132 122.003 119.800 0.118 0.000 2.340 21 Q HA 0.628 4.968 4.340 0.000 0.000 0.268 21 Q C 0.435 176.453 176.000 0.030 0.000 1.031 21 Q CA -0.597 55.237 55.803 0.051 0.000 0.804 21 Q CB 2.493 31.238 28.738 0.013 0.000 1.286 21 Q HN 0.920 nan 8.270 nan 0.000 0.448 22 G N 2.539 111.344 108.800 0.007 0.000 2.512 22 G HA2 -0.278 3.682 3.960 0.000 0.000 0.254 22 G HA3 -0.278 3.682 3.960 0.000 0.000 0.254 22 G C -0.118 174.771 174.900 -0.018 0.000 1.199 22 G CA -0.012 45.078 45.100 -0.016 0.000 0.941 22 G HN 0.743 nan 8.290 nan 0.000 0.569 23 D N 0.842 121.223 120.400 -0.032 0.000 2.358 23 D HA 0.149 4.789 4.640 0.000 0.000 0.241 23 D C 1.453 177.732 176.300 -0.035 0.000 1.094 23 D CA 0.708 54.685 54.000 -0.038 0.000 0.907 23 D CB -0.186 40.587 40.800 -0.045 0.000 0.893 23 D HN 0.444 nan 8.370 nan 0.000 0.528 24 V N 0.690 120.597 119.914 -0.013 0.000 2.788 24 V HA 0.094 4.214 4.120 0.000 0.000 0.307 24 V C 0.876 176.918 176.094 -0.086 0.000 1.069 24 V CA 0.437 62.737 62.300 -0.001 0.000 1.173 24 V CB 1.094 32.996 31.823 0.131 0.000 0.925 24 V HN 0.062 nan 8.190 nan 0.000 0.492 25 T N 3.388 117.884 114.554 -0.097 0.000 2.883 25 T HA 0.639 4.989 4.350 0.000 0.000 0.301 25 T C -1.286 173.334 174.700 -0.133 0.000 1.158 25 T CA -0.420 61.588 62.100 -0.154 0.000 1.007 25 T CB 1.834 70.646 68.868 -0.093 0.000 1.186 25 T HN 0.401 nan 8.240 nan 0.000 0.499 26 V N 4.501 124.323 119.914 -0.153 0.000 2.448 26 V HA 0.527 4.647 4.120 0.000 0.000 0.295 26 V C -0.058 176.023 176.094 -0.022 0.000 1.025 26 V CA -0.820 61.443 62.300 -0.062 0.000 0.859 26 V CB 1.461 33.241 31.823 -0.071 0.000 0.988 26 V HN 0.756 nan 8.190 nan 0.000 0.431 27 L N 3.201 124.438 121.223 0.022 0.000 2.421 27 L HA 0.334 4.674 4.340 0.000 0.000 0.263 27 L C 1.672 178.565 176.870 0.038 0.000 1.122 27 L CA -0.326 54.529 54.840 0.024 0.000 0.804 27 L CB 1.573 43.652 42.059 0.033 0.000 1.150 27 L HN 0.833 nan 8.230 nan 0.000 0.457 28 S N -0.287 115.429 115.700 0.027 0.000 2.571 28 S HA -0.142 4.328 4.470 0.000 0.000 0.245 28 S C 0.965 175.589 174.600 0.040 0.000 0.976 28 S CA 1.006 59.224 58.200 0.029 0.000 0.954 28 S CB -0.669 62.542 63.200 0.019 0.000 0.756 28 S HN 0.858 nan 8.310 nan 0.000 0.535 29 N N 0.167 118.898 118.700 0.052 0.000 2.187 29 N HA 0.227 4.967 4.740 0.000 0.000 0.212 29 N C 1.191 176.752 175.510 0.084 0.000 1.152 29 N CA 0.536 53.622 53.050 0.059 0.000 0.872 29 N CB 0.043 38.562 38.487 0.054 0.000 1.025 29 N HN 0.534 nan 8.380 nan 0.000 0.514 30 G N 0.533 109.396 108.800 0.106 0.000 2.217 30 G HA2 -0.287 3.674 3.960 0.000 0.000 0.246 30 G HA3 -0.287 3.674 3.960 0.000 0.000 0.246 30 G C -0.209 174.850 174.900 0.266 0.000 0.990 30 G CA -0.080 45.115 45.100 0.159 0.000 0.627 30 G HN 0.518 nan 8.290 nan 0.000 0.522 31 N N 0.088 118.909 118.700 0.201 0.000 2.482 31 N HA 0.476 5.216 4.740 0.000 0.000 0.260 31 N C -0.156 175.452 175.510 0.164 0.000 1.236 31 N CA -0.016 53.163 53.050 0.215 0.000 0.938 31 N CB 0.823 39.387 38.487 0.128 0.000 1.128 31 N HN 0.249 nan 8.380 nan 0.000 0.448 32 I N 1.349 121.969 120.570 0.082 0.000 2.377 32 I HA 0.087 4.257 4.170 0.000 0.000 0.293 32 I C -0.050 176.054 176.117 -0.022 0.000 0.987 32 I CA -0.358 60.920 61.300 -0.037 0.000 1.185 32 I CB 1.584 39.415 38.000 -0.281 0.000 1.341 32 I HN 0.437 nan 8.210 nan 0.000 0.455 33 Q N 6.579 126.373 119.800 -0.009 0.000 2.394 33 Q HA 0.347 4.687 4.340 0.000 0.000 0.259 33 Q C 0.052 176.053 176.000 0.002 0.000 1.021 33 Q CA -0.505 55.303 55.803 0.007 0.000 0.805 33 Q CB 1.331 30.073 28.738 0.007 0.000 1.226 33 Q HN 0.755 nan 8.270 nan 0.000 0.476 34 L N 2.015 123.244 121.223 0.010 0.000 2.046 34 L HA -0.044 4.296 4.340 0.000 0.000 0.208 34 L C 1.301 178.160 176.870 -0.017 0.000 1.077 34 L CA 1.278 56.110 54.840 -0.013 0.000 0.747 34 L CB -0.478 41.548 42.059 -0.055 0.000 0.896 34 L HN 0.659 nan 8.230 nan 0.000 0.432 35 T N -3.069 111.501 114.554 0.026 0.000 2.945 35 T HA 0.260 4.610 4.350 0.000 0.000 0.286 35 T C -0.168 174.533 174.700 0.000 0.000 1.025 35 T CA -0.824 61.282 62.100 0.010 0.000 1.039 35 T CB 2.065 70.968 68.868 0.058 0.000 1.068 35 T HN -0.042 nan 8.240 nan 0.000 0.497 36 N N 1.472 120.154 118.700 -0.030 0.000 2.422 36 N HA 0.150 4.890 4.740 0.000 0.000 0.266 36 N C 0.572 176.043 175.510 -0.065 0.000 1.007 36 N CA -0.709 52.316 53.050 -0.042 0.000 0.941 36 N CB 0.977 39.436 38.487 -0.047 0.000 1.115 36 N HN 0.462 nan 8.380 nan 0.000 0.492 37 L N 3.132 124.317 121.223 -0.064 0.000 2.265 37 L HA 0.003 4.344 4.340 0.000 0.000 0.215 37 L C 1.128 177.907 176.870 -0.151 0.000 1.117 37 L CA 1.089 55.862 54.840 -0.111 0.000 0.782 37 L CB -0.503 41.522 42.059 -0.057 0.000 0.914 37 L HN 0.585 nan 8.230 nan 0.000 0.441 38 N N -0.395 118.255 118.700 -0.085 0.000 2.275 38 N HA 0.105 4.845 4.740 0.000 0.000 0.236 38 N C -0.245 175.229 175.510 -0.059 0.000 1.154 38 N CA 0.099 53.115 53.050 -0.057 0.000 0.866 38 N CB 0.629 39.111 38.487 -0.009 0.000 1.093 38 N HN 0.293 nan 8.380 nan 0.000 0.515 39 K N 0.909 121.258 120.400 -0.085 0.000 2.413 39 K HA 0.364 4.684 4.320 0.000 0.000 0.257 39 K C -0.305 176.244 176.600 -0.084 0.000 0.946 39 K CA -0.604 55.643 56.287 -0.067 0.000 0.823 39 K CB 2.740 35.206 32.500 -0.057 0.000 1.109 39 K HN -0.236 nan 8.250 nan 0.000 0.427 40 V N 3.056 122.932 119.914 -0.062 0.000 2.763 40 V HA -0.096 4.024 4.120 0.000 0.000 0.306 40 V C 0.751 176.808 176.094 -0.061 0.000 1.059 40 V CA 0.160 62.425 62.300 -0.059 0.000 1.138 40 V CB -0.156 31.649 31.823 -0.029 0.000 0.940 40 V HN 0.959 nan 8.190 nan 0.000 0.489 41 N N 1.218 119.877 118.700 -0.068 0.000 2.721 41 N HA -0.183 4.557 4.740 0.000 0.000 0.249 41 N C 0.332 175.797 175.510 -0.075 0.000 1.072 41 N CA 0.504 53.514 53.050 -0.068 0.000 0.710 41 N CB -0.423 38.034 38.487 -0.051 0.000 0.993 41 N HN 0.772 nan 8.380 nan 0.000 0.547 42 S N 0.224 115.874 115.700 -0.083 0.000 2.558 42 S HA 0.319 4.790 4.470 0.000 0.000 0.288 42 S C 0.032 174.575 174.600 -0.096 0.000 1.318 42 S CA -0.172 57.979 58.200 -0.081 0.000 1.056 42 S CB 0.732 63.885 63.200 -0.078 0.000 0.853 42 S HN 0.190 nan 8.310 nan 0.000 0.505 43 V N 3.727 123.585 119.914 -0.094 0.000 2.668 43 V HA 0.748 4.868 4.120 0.000 0.000 0.304 43 V C 0.375 176.411 176.094 -0.095 0.000 1.071 43 V CA -0.362 61.868 62.300 -0.117 0.000 0.894 43 V CB 1.839 33.588 31.823 -0.124 0.000 1.008 43 V HN 1.049 nan 8.190 nan 0.000 0.425 44 G N 4.141 112.878 108.800 -0.104 0.000 2.701 44 G HA2 0.802 4.762 3.960 0.000 0.000 0.300 44 G HA3 0.802 4.762 3.960 0.000 0.000 0.300 44 G C -1.247 173.621 174.900 -0.055 0.000 1.410 44 G CA -0.755 44.309 45.100 -0.060 0.000 1.014 44 G HN 0.572 nan 8.290 nan 0.000 0.509 45 R N 0.292 120.788 120.500 -0.006 0.000 2.771 45 R HA 0.747 5.087 4.340 0.000 0.000 0.274 45 R C -1.738 174.586 176.300 0.041 0.000 0.987 45 R CA -0.938 55.183 56.100 0.035 0.000 0.908 45 R CB 2.891 33.225 30.300 0.057 0.000 1.213 45 R HN 0.436 nan 8.270 nan 0.000 0.468 46 V N 3.666 123.592 119.914 0.021 0.000 2.709 46 V HA 0.629 4.749 4.120 0.000 0.000 0.308 46 V C -1.339 174.684 176.094 -0.118 0.000 1.062 46 V CA -0.689 61.550 62.300 -0.102 0.000 0.901 46 V CB 1.960 33.691 31.823 -0.154 0.000 1.003 46 V HN 0.550 nan 8.190 nan 0.000 0.425 47 L N 5.187 126.311 121.223 -0.166 0.000 2.388 47 L HA 0.496 4.836 4.340 0.000 0.000 0.264 47 L C -1.354 175.515 176.870 -0.002 0.000 0.998 47 L CA -0.976 53.802 54.840 -0.103 0.000 0.817 47 L CB 2.237 44.208 42.059 -0.147 0.000 1.338 47 L HN 0.716 nan 8.230 nan 0.000 0.414 48 Y N 1.493 121.808 120.300 0.026 0.000 2.537 48 Y HA 0.183 4.733 4.550 0.000 0.000 0.339 48 Y C 1.008 176.831 175.900 -0.129 0.000 1.066 48 Y CA -0.041 58.010 58.100 -0.082 0.000 1.357 48 Y CB 1.398 39.774 38.460 -0.141 0.000 1.175 48 Y HN 0.720 nan 8.280 nan 0.000 0.525 49 A N 6.073 128.560 122.820 -0.554 0.000 1.892 49 A HA -0.208 4.112 4.320 0.000 0.000 0.218 49 A C 1.218 178.503 177.584 -0.498 0.000 1.188 49 A CA 1.268 53.026 52.037 -0.465 0.000 0.631 49 A CB -0.562 18.206 19.000 -0.386 0.000 0.822 49 A HN 0.724 nan 8.150 nan 0.000 0.447 50 M N 1.546 120.633 119.600 -0.855 0.000 2.227 50 M HA 0.236 4.716 4.480 0.000 0.000 0.349 50 M C -2.352 173.837 176.300 -0.184 0.000 1.443 50 M CA -3.062 51.955 55.300 -0.472 0.000 1.110 50 M CB 0.547 32.887 32.600 -0.434 0.000 1.773 50 M HN 0.072 nan 8.290 nan 0.000 0.463 51 P HA 0.098 nan 4.420 nan 0.000 0.271 51 P C -0.988 176.352 177.300 0.066 0.000 1.220 51 P CA -0.196 62.894 63.100 -0.017 0.000 0.768 51 P CB 0.404 32.070 31.700 -0.057 0.000 0.848 52 V N 5.123 125.129 119.914 0.154 0.000 2.509 52 V HA 0.279 4.399 4.120 0.000 0.000 0.284 52 V C 1.194 177.378 176.094 0.151 0.000 1.047 52 V CA -0.526 61.911 62.300 0.228 0.000 0.952 52 V CB 1.070 33.161 31.823 0.446 0.000 0.988 52 V HN 0.535 nan 8.190 nan 0.000 0.469 53 R N 4.754 125.328 120.500 0.123 0.000 2.287 53 R HA 0.312 4.652 4.340 0.000 0.000 0.327 53 R C 0.949 177.321 176.300 0.120 0.000 1.109 53 R CA -0.319 55.805 56.100 0.039 0.000 1.013 53 R CB 0.318 30.620 30.300 0.003 0.000 1.126 53 R HN 0.875 nan 8.270 nan 0.000 0.503 54 I N 2.055 122.712 120.570 0.147 0.000 2.928 54 I HA 0.197 4.367 4.170 0.000 0.000 0.266 54 I C 0.031 176.394 176.117 0.410 0.000 1.234 54 I CA -0.159 61.336 61.300 0.326 0.000 1.483 54 I CB -0.120 38.127 38.000 0.412 0.000 1.097 54 I HN 0.380 nan 8.210 nan 0.000 0.455 55 W N 0.224 121.603 121.300 0.130 0.000 3.248 55 W HA 0.589 5.250 4.660 0.000 0.000 0.311 55 W C -1.556 175.012 176.519 0.081 0.000 1.258 55 W CA -1.264 56.146 57.345 0.109 0.000 1.191 55 W CB 0.637 30.160 29.460 0.104 0.000 1.389 55 W HN -0.236 nan 8.180 nan 0.000 0.561 56 S N 1.228 117.124 115.700 0.327 0.000 2.442 56 S HA 0.297 4.767 4.470 0.000 0.000 0.297 56 S C 1.176 175.961 174.600 0.309 0.000 1.131 56 S CA 0.296 58.596 58.200 0.166 0.000 1.092 56 S CB 1.297 64.574 63.200 0.129 0.000 0.998 56 S HN 0.543 nan 8.310 nan 0.000 0.478 57 S N 5.104 120.902 115.700 0.162 0.000 2.382 57 S HA -0.066 4.404 4.470 0.000 0.000 0.228 57 S C 1.978 176.691 174.600 0.189 0.000 1.027 57 S CA 0.859 59.227 58.200 0.279 0.000 0.991 57 S CB -0.765 62.508 63.200 0.123 0.000 0.823 57 S HN 0.877 nan 8.310 nan 0.000 0.469 58 A N 2.550 125.439 122.820 0.115 0.000 1.832 58 A HA -0.032 4.288 4.320 0.000 0.000 0.214 58 A C 2.613 180.254 177.584 0.094 0.000 1.200 58 A CA 2.289 54.377 52.037 0.086 0.000 0.610 58 A CB -1.735 17.299 19.000 0.057 0.000 0.842 58 A HN 0.757 nan 8.150 nan 0.000 0.444 59 T N -3.856 110.759 114.554 0.101 0.000 3.085 59 T HA 0.334 4.684 4.350 0.000 0.000 0.263 59 T C 1.582 176.348 174.700 0.110 0.000 1.127 59 T CA 1.217 63.373 62.100 0.094 0.000 1.103 59 T CB -0.236 68.684 68.868 0.087 0.000 0.921 59 T HN 1.818 nan 8.240 nan 0.000 0.510 60 G N 1.630 110.526 108.800 0.159 0.000 2.220 60 G HA2 -0.323 3.637 3.960 0.000 0.000 0.269 60 G HA3 -0.323 3.637 3.960 0.000 0.000 0.269 60 G C 0.055 175.043 174.900 0.146 0.000 0.977 60 G CA 0.271 45.460 45.100 0.149 0.000 0.634 60 G HN 0.704 nan 8.290 nan 0.000 0.539 61 N N -0.520 118.277 118.700 0.161 0.000 2.453 61 N HA 0.409 5.149 4.740 0.000 0.000 0.253 61 N C -0.238 175.412 175.510 0.234 0.000 1.252 61 N CA 0.293 53.435 53.050 0.153 0.000 0.917 61 N CB 1.108 39.672 38.487 0.130 0.000 1.117 61 N HN 0.124 nan 8.380 nan 0.000 0.442 62 V N 0.799 120.836 119.914 0.205 0.000 2.735 62 V HA 0.559 4.679 4.120 0.000 0.000 0.310 62 V C 0.069 176.318 176.094 0.259 0.000 1.061 62 V CA -0.891 61.580 62.300 0.285 0.000 0.913 62 V CB 1.572 33.539 31.823 0.240 0.000 1.005 62 V HN 0.790 nan 8.190 nan 0.000 0.428 63 A N 2.980 125.995 122.820 0.326 0.000 2.272 63 A HA 0.810 5.130 4.320 0.000 0.000 0.275 63 A C 0.255 178.034 177.584 0.325 0.000 1.096 63 A CA -0.213 51.997 52.037 0.289 0.000 0.822 63 A CB 0.639 19.830 19.000 0.317 0.000 1.088 63 A HN 0.776 nan 8.150 nan 0.000 0.495 64 S N -0.826 115.005 115.700 0.219 0.000 2.566 64 S HA 0.816 5.286 4.470 0.000 0.000 0.298 64 S C -1.025 173.672 174.600 0.162 0.000 1.083 64 S CA -0.297 57.977 58.200 0.123 0.000 0.978 64 S CB 1.187 64.370 63.200 -0.028 0.000 1.073 64 S HN 0.938 nan 8.310 nan 0.000 0.491 65 F N 0.544 120.528 119.950 0.057 0.000 2.631 65 F HA 0.855 5.383 4.527 0.000 0.000 0.308 65 F C -1.831 173.861 175.800 -0.180 0.000 1.097 65 F CA -1.422 56.465 58.000 -0.187 0.000 0.952 65 F CB 0.793 39.577 39.000 -0.360 0.000 1.307 65 F HN 0.404 nan 8.300 nan 0.000 0.450 66 L N 2.238 123.448 121.223 -0.022 0.000 2.362 66 L HA 0.854 5.195 4.340 0.000 0.000 0.275 66 L C -0.894 175.923 176.870 -0.089 0.000 0.998 66 L CA 0.050 54.875 54.840 -0.025 0.000 0.820 66 L CB 1.867 43.869 42.059 -0.095 0.000 1.270 66 L HN 1.046 nan 8.230 nan 0.000 0.415 67 T N 2.968 117.573 114.554 0.084 0.000 3.041 67 T HA 0.770 5.120 4.350 0.000 0.000 0.321 67 T C -1.284 173.523 174.700 0.178 0.000 1.184 67 T CA -0.271 61.916 62.100 0.145 0.000 1.050 67 T CB 1.093 70.186 68.868 0.375 0.000 1.159 67 T HN 0.701 nan 8.240 nan 0.000 0.469 68 S N 2.685 118.527 115.700 0.237 0.000 2.570 68 S HA 0.990 5.460 4.470 0.000 0.000 0.286 68 S C -1.512 173.317 174.600 0.382 0.000 1.099 68 S CA -0.689 57.572 58.200 0.102 0.000 0.913 68 S CB 1.169 64.385 63.200 0.025 0.000 1.085 68 S HN 0.776 nan 8.310 nan 0.000 0.480 69 F N -1.137 118.922 119.950 0.182 0.000 2.725 69 F HA 0.729 5.256 4.527 0.000 0.000 0.309 69 F C -0.840 174.977 175.800 0.028 0.000 1.132 69 F CA -1.062 57.053 58.000 0.190 0.000 0.957 69 F CB 0.624 39.761 39.000 0.227 0.000 1.286 69 F HN 0.493 nan 8.300 nan 0.000 0.440 70 S N 1.760 117.612 115.700 0.253 0.000 2.513 70 S HA 0.920 5.390 4.470 0.000 0.000 0.299 70 S C -1.150 173.509 174.600 0.100 0.000 1.087 70 S CA -0.561 57.656 58.200 0.028 0.000 1.012 70 S CB 1.990 65.183 63.200 -0.010 0.000 1.044 70 S HN 1.290 nan 8.310 nan 0.000 0.485 71 F N -0.734 119.222 119.950 0.009 0.000 2.675 71 F HA 0.891 5.418 4.527 0.000 0.000 0.324 71 F C -0.644 175.155 175.800 -0.002 0.000 1.106 71 F CA -1.160 56.817 58.000 -0.038 0.000 0.970 71 F CB 1.173 40.100 39.000 -0.121 0.000 1.385 71 F HN 0.762 nan 8.300 nan 0.000 0.489 72 E N 1.232 121.682 120.200 0.416 0.000 2.343 72 E HA 0.527 4.877 4.350 0.000 0.000 0.278 72 E C -1.963 174.789 176.600 0.254 0.000 0.910 72 E CA -0.980 55.585 56.400 0.274 0.000 0.757 72 E CB 2.204 31.978 29.700 0.123 0.000 1.218 72 E HN 0.831 nan 8.360 nan 0.000 0.435 73 M N 3.982 123.705 119.600 0.204 0.000 2.067 73 M HA 0.333 4.813 4.480 0.000 0.000 0.286 73 M C -0.882 175.434 176.300 0.026 0.000 0.922 73 M CA -0.597 54.749 55.300 0.077 0.000 0.937 73 M CB 1.905 34.575 32.600 0.117 0.000 1.550 73 M HN 0.224 nan 8.290 nan 0.000 0.433 74 K N 1.988 122.377 120.400 -0.017 0.000 2.164 74 K HA 0.368 4.688 4.320 0.000 0.000 0.258 74 K C -0.713 175.872 176.600 -0.025 0.000 0.951 74 K CA -0.598 55.684 56.287 -0.008 0.000 0.844 74 K CB 1.431 33.933 32.500 0.002 0.000 1.099 74 K HN 0.482 nan 8.250 nan 0.000 0.435 75 D N 2.654 123.053 120.400 -0.002 0.000 2.398 75 D HA 0.301 4.941 4.640 0.000 0.000 0.247 75 D C 0.260 176.578 176.300 0.029 0.000 1.227 75 D CA 0.037 54.046 54.000 0.014 0.000 0.980 75 D CB 0.679 41.495 40.800 0.027 0.000 1.106 75 D HN 0.566 nan 8.370 nan 0.000 0.493 76 I N -3.586 117.022 120.570 0.063 0.000 2.841 76 I HA 0.378 4.548 4.170 0.000 0.000 0.298 76 I C -0.804 175.373 176.117 0.100 0.000 1.304 76 I CA -1.148 60.204 61.300 0.088 0.000 1.019 76 I CB 2.500 40.575 38.000 0.125 0.000 1.282 76 I HN -0.002 nan 8.210 nan 0.000 0.432 77 K N 2.871 123.304 120.400 0.056 0.000 2.276 77 K HA 0.323 4.643 4.320 0.000 0.000 0.283 77 K C -0.875 175.686 176.600 -0.066 0.000 1.044 77 K CA -0.198 56.087 56.287 -0.005 0.000 0.944 77 K CB 0.818 33.310 32.500 -0.014 0.000 1.012 77 K HN 0.739 nan 8.250 nan 0.000 0.472 78 D N 3.380 123.615 120.400 -0.276 0.000 2.772 78 D HA 0.132 4.772 4.640 0.000 0.000 0.272 78 D C -1.007 175.141 176.300 -0.252 0.000 1.314 78 D CA -0.236 53.638 54.000 -0.211 0.000 0.835 78 D CB 0.024 40.699 40.800 -0.208 0.000 1.080 78 D HN 0.328 nan 8.370 nan 0.000 0.482 79 Y N 0.628 120.937 120.300 0.014 0.000 2.334 79 Y HA 0.360 4.910 4.550 0.000 0.000 0.325 79 Y C 0.915 176.834 175.900 0.032 0.000 1.308 79 Y CA -0.756 57.355 58.100 0.019 0.000 1.389 79 Y CB 0.596 39.062 38.460 0.011 0.000 1.328 79 Y HN -0.165 nan 8.280 nan 0.000 0.532 80 D N 1.596 122.140 120.400 0.240 0.000 2.255 80 D HA 0.257 4.897 4.640 0.000 0.000 0.249 80 D C -2.657 173.746 176.300 0.172 0.000 1.078 80 D CA -1.475 52.637 54.000 0.186 0.000 0.896 80 D CB 0.839 41.770 40.800 0.218 0.000 1.194 80 D HN 0.129 nan 8.370 nan 0.000 0.429 81 P HA 0.294 nan 4.420 nan 0.000 0.268 81 P C -1.368 176.045 177.300 0.188 0.000 1.282 81 P CA 0.156 63.333 63.100 0.128 0.000 0.880 81 P CB 0.656 32.419 31.700 0.104 0.000 0.971 82 A N 2.942 125.851 122.820 0.149 0.000 2.601 82 A HA 0.385 4.705 4.320 0.000 0.000 0.291 82 A C -0.026 177.676 177.584 0.196 0.000 1.075 82 A CA -0.427 51.713 52.037 0.172 0.000 0.671 82 A CB 0.922 19.944 19.000 0.036 0.000 1.277 82 A HN 0.312 nan 8.150 nan 0.000 0.417 83 D N -0.503 120.022 120.400 0.209 0.000 2.423 83 D HA 0.404 5.044 4.640 0.000 0.000 0.212 83 D C 0.754 177.159 176.300 0.175 0.000 1.060 83 D CA 1.603 55.684 54.000 0.134 0.000 0.872 83 D CB 1.232 42.036 40.800 0.006 0.000 1.012 83 D HN 1.274 nan 8.370 nan 0.000 0.503 84 G N 0.464 109.384 108.800 0.201 0.000 2.369 84 G HA2 0.138 4.098 3.960 0.000 0.000 0.295 84 G HA3 0.138 4.098 3.960 0.000 0.000 0.295 84 G C -1.718 173.141 174.900 -0.068 0.000 1.298 84 G CA -0.886 44.298 45.100 0.140 0.000 0.940 84 G HN 0.030 nan 8.290 nan 0.000 0.536 85 I N 0.549 121.114 120.570 -0.008 0.000 2.545 85 I HA 0.660 4.830 4.170 0.000 0.000 0.292 85 I C -0.417 175.786 176.117 0.142 0.000 1.040 85 I CA -0.883 60.377 61.300 -0.065 0.000 1.068 85 I CB 2.157 39.973 38.000 -0.307 0.000 1.251 85 I HN 0.616 nan 8.210 nan 0.000 0.424 86 I N 5.722 126.363 120.570 0.119 0.000 2.533 86 I HA 0.419 4.589 4.170 0.000 0.000 0.290 86 I C -1.563 174.757 176.117 0.338 0.000 1.056 86 I CA -0.713 60.703 61.300 0.195 0.000 1.057 86 I CB 2.110 40.095 38.000 -0.026 0.000 1.240 86 I HN 0.483 nan 8.210 nan 0.000 0.423 87 F N 9.727 129.818 119.950 0.234 0.000 2.405 87 F HA 0.624 5.151 4.527 0.000 0.000 0.355 87 F C -1.242 174.632 175.800 0.124 0.000 1.121 87 F CA -0.696 57.265 58.000 -0.065 0.000 1.112 87 F CB 0.698 39.698 39.000 0.000 0.000 1.126 87 F HN 0.317 nan 8.300 nan 0.000 0.481 88 F N 5.350 124.813 119.950 -0.811 0.000 2.650 88 F HA 0.826 5.353 4.527 0.000 0.000 0.320 88 F C -1.743 173.639 175.800 -0.697 0.000 1.091 88 F CA -2.314 55.349 58.000 -0.562 0.000 0.962 88 F CB 0.863 39.693 39.000 -0.283 0.000 1.363 88 F HN 0.249 nan 8.300 nan 0.000 0.482 89 I N 1.621 121.920 120.570 -0.453 0.000 2.569 89 I HA 0.876 5.046 4.170 0.000 0.000 0.296 89 I C -0.376 175.556 176.117 -0.307 0.000 1.028 89 I CA -1.035 59.837 61.300 -0.713 0.000 1.082 89 I CB 1.658 39.235 38.000 -0.705 0.000 1.264 89 I HN 1.048 nan 8.210 nan 0.000 0.429 90 A N 5.841 128.438 122.820 -0.372 0.000 2.581 90 A HA 0.819 5.139 4.320 0.000 0.000 0.290 90 A C -3.010 174.417 177.584 -0.262 0.000 1.119 90 A CA -1.498 50.423 52.037 -0.193 0.000 0.670 90 A CB 1.345 20.364 19.000 0.032 0.000 1.280 90 A HN 0.396 nan 8.150 nan 0.000 0.425 91 P HA 0.085 nan 4.420 nan 0.000 0.266 91 P C 0.528 177.732 177.300 -0.160 0.000 1.195 91 P CA 0.404 63.367 63.100 -0.229 0.000 0.768 91 P CB 0.370 31.925 31.700 -0.242 0.000 0.838 92 E N 1.679 121.797 120.200 -0.136 0.000 2.396 92 E HA -0.247 4.103 4.350 0.000 0.000 0.200 92 E C 0.119 176.664 176.600 -0.091 0.000 1.023 92 E CA 1.497 57.829 56.400 -0.114 0.000 0.857 92 E CB -0.643 28.998 29.700 -0.097 0.000 0.775 92 E HN 0.514 nan 8.360 nan 0.000 0.525 93 D N 0.148 120.501 120.400 -0.079 0.000 2.368 93 D HA -0.013 4.627 4.640 0.000 0.000 0.218 93 D C 0.178 176.450 176.300 -0.046 0.000 1.112 93 D CA -0.260 53.707 54.000 -0.056 0.000 0.834 93 D CB 0.377 41.152 40.800 -0.041 0.000 0.953 93 D HN -0.053 nan 8.370 nan 0.000 0.505 94 T N 0.660 115.183 114.554 -0.053 0.000 2.871 94 T HA 0.021 4.371 4.350 0.000 0.000 0.296 94 T C -0.352 174.338 174.700 -0.016 0.000 0.998 94 T CA 0.231 62.317 62.100 -0.024 0.000 1.162 94 T CB 0.308 69.182 68.868 0.010 0.000 0.947 94 T HN 0.097 nan 8.240 nan 0.000 0.536 95 Q N 3.342 123.129 119.800 -0.022 0.000 2.484 95 Q HA 0.434 4.774 4.340 0.000 0.000 0.285 95 Q C -0.069 175.898 176.000 -0.054 0.000 1.097 95 Q CA -0.898 54.888 55.803 -0.030 0.000 0.802 95 Q CB 2.003 30.724 28.738 -0.028 0.000 1.444 95 Q HN 0.709 nan 8.270 nan 0.000 0.429 96 I N 3.030 123.561 120.570 -0.064 0.000 2.668 96 I HA -0.011 4.159 4.170 0.000 0.000 0.285 96 I C -1.837 174.228 176.117 -0.086 0.000 1.168 96 I CA -1.125 60.116 61.300 -0.099 0.000 1.424 96 I CB -0.069 37.878 38.000 -0.088 0.000 1.377 96 I HN 0.202 nan 8.210 nan 0.000 0.560 97 P HA -0.108 nan 4.420 nan 0.000 0.265 97 P C -0.496 176.771 177.300 -0.054 0.000 1.167 97 P CA 0.027 63.082 63.100 -0.076 0.000 0.760 97 P CB 0.403 32.045 31.700 -0.096 0.000 0.783 98 A N 3.460 126.259 122.820 -0.035 0.000 2.520 98 A HA 0.419 4.740 4.320 0.000 0.000 0.245 98 A C 1.546 179.113 177.584 -0.027 0.000 1.072 98 A CA 0.411 52.432 52.037 -0.027 0.000 0.761 98 A CB -1.070 17.921 19.000 -0.016 0.000 1.004 98 A HN 0.929 nan 8.150 nan 0.000 0.499 99 G N 1.966 110.750 108.800 -0.027 0.000 2.296 99 G HA2 -0.214 3.746 3.960 0.000 0.000 0.282 99 G HA3 -0.214 3.746 3.960 0.000 0.000 0.282 99 G C 0.587 175.469 174.900 -0.029 0.000 1.014 99 G CA 0.862 45.948 45.100 -0.024 0.000 0.812 99 G HN 1.924 nan 8.290 nan 0.000 0.508 100 S N -0.526 115.148 115.700 -0.043 0.000 2.626 100 S HA 0.167 4.637 4.470 0.000 0.000 0.303 100 S C 1.816 176.389 174.600 -0.046 0.000 1.256 100 S CA 0.289 58.456 58.200 -0.055 0.000 1.069 100 S CB -0.142 63.007 63.200 -0.085 0.000 0.807 100 S HN 1.188 nan 8.310 nan 0.000 0.500 101 I N 3.331 123.881 120.570 -0.033 0.000 3.735 101 I HA 0.380 4.550 4.170 0.000 0.000 0.310 101 I C 1.252 177.346 176.117 -0.037 0.000 1.270 101 I CA 0.019 61.305 61.300 -0.024 0.000 1.207 101 I CB -1.255 36.746 38.000 0.001 0.000 1.013 101 I HN 0.864 nan 8.210 nan 0.000 0.452 102 G N 1.866 110.628 108.800 -0.062 0.000 2.583 102 G HA2 -0.181 3.779 3.960 0.000 0.000 0.292 102 G HA3 -0.181 3.779 3.960 0.000 0.000 0.292 102 G C 0.782 175.642 174.900 -0.065 0.000 1.203 102 G CA 0.466 45.515 45.100 -0.084 0.000 0.987 102 G HN 1.434 nan 8.290 nan 0.000 0.554 103 G N -0.943 107.813 108.800 -0.073 0.000 2.634 103 G HA2 0.125 4.085 3.960 0.000 0.000 0.309 103 G HA3 0.125 4.085 3.960 0.000 0.000 0.309 103 G C 1.888 176.781 174.900 -0.011 0.000 1.265 103 G CA 2.307 47.371 45.100 -0.060 0.000 0.998 103 G HN 2.484 nan 8.290 nan 0.000 0.551 104 G N -0.271 108.602 108.800 0.123 0.000 2.807 104 G HA2 0.248 4.208 3.960 0.000 0.000 0.207 104 G HA3 0.248 4.208 3.960 0.000 0.000 0.207 104 G C 1.649 176.489 174.900 -0.100 0.000 1.151 104 G CA 2.082 47.304 45.100 0.204 0.000 0.800 104 G HN 1.798 nan 8.290 nan 0.000 0.523 105 T N -1.682 112.792 114.554 -0.132 0.000 3.081 105 T HA 0.148 4.498 4.350 0.000 0.000 0.255 105 T C 1.637 176.159 174.700 -0.297 0.000 1.113 105 T CA 0.335 62.270 62.100 -0.277 0.000 1.082 105 T CB -0.227 68.535 68.868 -0.177 0.000 0.939 105 T HN 0.438 nan 8.240 nan 0.000 0.506 106 L N 0.233 121.315 121.223 -0.236 0.000 4.367 106 L HA -0.259 4.082 4.340 0.000 0.000 0.424 106 L C 1.507 178.158 176.870 -0.365 0.000 1.152 106 L CA 0.525 55.200 54.840 -0.274 0.000 0.974 106 L CB -2.422 39.475 42.059 -0.271 0.000 2.012 106 L HN 0.694 nan 8.230 nan 0.000 0.922 107 G N -0.853 107.745 108.800 -0.337 0.000 2.159 107 G HA2 -0.285 3.675 3.960 0.000 0.000 0.256 107 G HA3 -0.285 3.675 3.960 0.000 0.000 0.256 107 G C 0.460 175.060 174.900 -0.500 0.000 0.977 107 G CA 0.655 45.542 45.100 -0.356 0.000 0.652 107 G HN 1.075 nan 8.290 nan 0.000 0.531 108 V N -2.006 117.519 119.914 -0.649 0.000 3.380 108 V HA 0.718 4.838 4.120 0.000 0.000 0.307 108 V C 0.647 176.366 176.094 -0.626 0.000 1.434 108 V CA 1.054 62.816 62.300 -0.896 0.000 1.075 108 V CB 0.076 30.883 31.823 -1.693 0.000 0.954 108 V HN 1.516 nan 8.190 nan 0.000 0.444 109 S N 0.366 115.850 115.700 -0.359 0.000 2.720 109 S HA 0.714 5.184 4.470 0.000 0.000 0.287 109 S C -0.929 173.615 174.600 -0.094 0.000 1.168 109 S CA -0.123 57.988 58.200 -0.148 0.000 0.832 109 S CB 2.082 65.222 63.200 -0.101 0.000 1.166 109 S HN 0.513 nan 8.310 nan 0.000 0.493 110 D N -0.263 120.122 120.400 -0.025 0.000 2.529 110 D HA 0.433 5.073 4.640 0.000 0.000 0.273 110 D C 1.161 177.488 176.300 0.045 0.000 1.197 110 D CA -0.409 53.593 54.000 0.002 0.000 1.070 110 D CB -0.561 40.250 40.800 0.019 0.000 1.134 110 D HN 0.389 nan 8.370 nan 0.000 0.590 111 T N -0.677 113.917 114.554 0.066 0.000 2.653 111 T HA -0.147 4.203 4.350 0.000 0.000 0.268 111 T C 1.379 176.203 174.700 0.207 0.000 1.035 111 T CA 1.239 63.410 62.100 0.119 0.000 1.154 111 T CB -0.201 68.708 68.868 0.068 0.000 0.862 111 T HN 0.332 nan 8.240 nan 0.000 0.441 112 K N 0.616 121.107 120.400 0.152 0.000 2.555 112 K HA 0.140 4.460 4.320 0.000 0.000 0.193 112 K C 1.546 178.305 176.600 0.264 0.000 1.032 112 K CA 0.568 56.964 56.287 0.181 0.000 1.004 112 K CB -0.457 32.102 32.500 0.097 0.000 0.804 112 K HN 0.553 nan 8.250 nan 0.000 0.496 113 G N 0.793 109.720 108.800 0.212 0.000 2.147 113 G HA2 -0.275 3.685 3.960 0.000 0.000 0.244 113 G HA3 -0.275 3.685 3.960 0.000 0.000 0.244 113 G C 0.125 175.023 174.900 -0.003 0.000 1.005 113 G CA 0.358 45.426 45.100 -0.053 0.000 0.713 113 G HN 0.546 nan 8.290 nan 0.000 0.515 114 A N -0.873 121.978 122.820 0.051 0.000 2.337 114 A HA 1.088 5.409 4.320 0.000 0.000 0.331 114 A C 0.611 178.268 177.584 0.122 0.000 1.137 114 A CA 0.349 52.429 52.037 0.072 0.000 0.807 114 A CB 1.949 20.974 19.000 0.041 0.000 1.250 114 A HN 2.035 nan 8.150 nan 0.000 0.468 115 G N -0.782 108.136 108.800 0.198 0.000 2.495 115 G HA2 0.468 4.428 3.960 0.000 0.000 0.294 115 G HA3 0.468 4.428 3.960 0.000 0.000 0.294 115 G C -1.646 173.443 174.900 0.316 0.000 1.397 115 G CA -0.654 44.618 45.100 0.286 0.000 0.790 115 G HN 0.963 nan 8.290 nan 0.000 0.486 116 H N -0.061 119.158 119.070 0.249 0.000 2.690 116 H HA 0.612 5.168 4.556 0.000 0.000 0.280 116 H C -0.635 174.862 175.328 0.282 0.000 1.138 116 H CA -0.770 55.363 56.048 0.142 0.000 1.241 116 H CB 0.176 29.984 29.762 0.077 0.000 1.394 116 H HN 0.591 nan 8.280 nan 0.000 0.489 117 F N 1.704 121.748 119.950 0.156 0.000 2.944 117 F HA 0.444 4.971 4.527 0.000 0.000 0.324 117 F C -2.570 173.248 175.800 0.029 0.000 1.151 117 F CA -1.117 56.907 58.000 0.041 0.000 0.883 117 F CB 0.476 39.491 39.000 0.024 0.000 1.341 117 F HN 0.018 nan 8.300 nan 0.000 0.456 118 V N 1.272 121.216 119.914 0.049 0.000 2.569 118 V HA 0.914 5.034 4.120 0.000 0.000 0.301 118 V C -0.094 176.101 176.094 0.168 0.000 1.044 118 V CA 0.107 62.387 62.300 -0.033 0.000 0.874 118 V CB 1.148 32.946 31.823 -0.042 0.000 1.002 118 V HN 1.398 nan 8.190 nan 0.000 0.424 119 G N 2.787 111.716 108.800 0.214 0.000 2.687 119 G HA2 0.682 4.642 3.960 0.000 0.000 0.291 119 G HA3 0.682 4.642 3.960 0.000 0.000 0.291 119 G C -1.870 173.160 174.900 0.217 0.000 1.420 119 G CA -0.582 44.672 45.100 0.257 0.000 0.796 119 G HN 0.516 nan 8.290 nan 0.000 0.485 120 V N 1.207 121.272 119.914 0.251 0.000 2.376 120 V HA 0.417 4.537 4.120 0.000 0.000 0.287 120 V C -0.079 175.939 176.094 -0.127 0.000 1.015 120 V CA -0.735 61.619 62.300 0.090 0.000 0.834 120 V CB 0.814 32.772 31.823 0.224 0.000 1.001 120 V HN 0.944 nan 8.190 nan 0.000 0.428 121 E N 3.830 123.874 120.200 -0.259 0.000 2.250 121 E HA 0.657 5.007 4.350 0.000 0.000 0.269 121 E C -1.445 174.736 176.600 -0.699 0.000 1.018 121 E CA -0.706 55.516 56.400 -0.297 0.000 0.873 121 E CB 1.546 31.189 29.700 -0.095 0.000 1.134 121 E HN 0.421 nan 8.360 nan 0.000 0.403 122 F N 1.077 120.981 119.950 -0.076 0.000 2.531 122 F HA 0.208 4.735 4.527 0.000 0.000 0.333 122 F C -0.287 175.502 175.800 -0.019 0.000 1.292 122 F CA -0.927 57.000 58.000 -0.122 0.000 1.184 122 F CB 0.927 39.801 39.000 -0.211 0.000 1.426 122 F HN 0.427 nan 8.300 nan 0.000 0.559 123 D N 1.442 121.789 120.400 -0.087 0.000 2.371 123 D HA 0.073 4.713 4.640 0.000 0.000 0.256 123 D C 1.085 177.401 176.300 0.027 0.000 1.193 123 D CA 0.463 54.375 54.000 -0.147 0.000 0.881 123 D CB 1.352 41.792 40.800 -0.601 0.000 1.143 123 D HN 0.517 nan 8.370 nan 0.000 0.473 124 T N 1.069 115.736 114.554 0.189 0.000 3.085 124 T HA 0.133 4.483 4.350 0.000 0.000 0.264 124 T C -0.034 174.830 174.700 0.273 0.000 1.019 124 T CA -0.425 61.815 62.100 0.234 0.000 0.910 124 T CB -0.199 68.815 68.868 0.244 0.000 1.059 124 T HN 0.321 nan 8.240 nan 0.000 0.542 125 Y N 1.298 121.689 120.300 0.152 0.000 2.361 125 Y HA 0.569 5.119 4.550 0.000 0.000 0.328 125 Y C -0.457 175.562 175.900 0.199 0.000 1.044 125 Y CA -1.254 56.939 58.100 0.154 0.000 1.085 125 Y CB 2.175 40.713 38.460 0.131 0.000 1.194 125 Y HN 0.064 nan 8.280 nan 0.000 0.438 126 S N 5.047 120.648 115.700 -0.164 0.000 2.423 126 S HA 0.211 4.681 4.470 0.000 0.000 0.302 126 S C -0.787 173.832 174.600 0.031 0.000 1.143 126 S CA -0.261 57.934 58.200 -0.010 0.000 1.080 126 S CB -0.829 62.325 63.200 -0.078 0.000 1.081 126 S HN 0.683 nan 8.310 nan 0.000 0.522 127 N N 2.854 121.702 118.700 0.247 0.000 2.500 127 N HA 0.171 4.911 4.740 0.000 0.000 0.236 127 N C 1.068 176.630 175.510 0.087 0.000 1.022 127 N CA -0.260 52.930 53.050 0.233 0.000 0.935 127 N CB 1.462 40.182 38.487 0.389 0.000 1.147 127 N HN 0.604 nan 8.380 nan 0.000 0.512 128 S N 1.542 117.249 115.700 0.013 0.000 2.419 128 S HA -0.208 4.262 4.470 0.000 0.000 0.233 128 S C 1.446 176.007 174.600 -0.066 0.000 1.016 128 S CA 0.742 58.932 58.200 -0.016 0.000 0.974 128 S CB -0.189 62.998 63.200 -0.022 0.000 0.786 128 S HN 0.697 nan 8.310 nan 0.000 0.492 129 E N 0.252 120.335 120.200 -0.195 0.000 2.472 129 E HA -0.147 4.203 4.350 0.000 0.000 0.200 129 E C 0.177 176.591 176.600 -0.310 0.000 1.046 129 E CA 0.749 56.960 56.400 -0.315 0.000 0.871 129 E CB -0.391 29.008 29.700 -0.501 0.000 0.806 129 E HN 0.764 nan 8.360 nan 0.000 0.533 130 Y N 0.520 120.852 120.300 0.054 0.000 2.641 130 Y HA 0.303 4.853 4.550 0.000 0.000 0.248 130 Y C 0.092 176.016 175.900 0.040 0.000 1.170 130 Y CA -1.152 56.980 58.100 0.054 0.000 1.201 130 Y CB 0.091 38.598 38.460 0.079 0.000 1.232 130 Y HN -0.088 nan 8.280 nan 0.000 0.537 131 N N 1.105 119.876 118.700 0.119 0.000 2.754 131 N HA -0.191 4.549 4.740 0.000 0.000 0.248 131 N C -1.022 174.512 175.510 0.039 0.000 1.093 131 N CA 0.966 54.053 53.050 0.060 0.000 0.699 131 N CB -0.821 37.696 38.487 0.050 0.000 1.016 131 N HN 0.363 nan 8.380 nan 0.000 0.552 132 D N 0.871 121.313 120.400 0.070 0.000 2.423 132 D HA 0.173 4.813 4.640 0.000 0.000 0.238 132 D C -1.730 174.499 176.300 -0.119 0.000 1.142 132 D CA -0.518 53.477 54.000 -0.007 0.000 0.884 132 D CB 0.493 41.387 40.800 0.158 0.000 1.199 132 D HN 0.145 nan 8.370 nan 0.000 0.438 133 P HA 0.071 nan 4.420 nan 0.000 0.273 133 P C -1.727 175.527 177.300 -0.076 0.000 1.250 133 P CA -0.807 62.172 63.100 -0.200 0.000 0.793 133 P CB 0.200 31.726 31.700 -0.290 0.000 1.011 134 P HA -0.109 nan 4.420 nan 0.000 0.217 134 P C 0.493 177.812 177.300 0.030 0.000 1.150 134 P CA 1.715 64.812 63.100 -0.004 0.000 0.832 134 P CB -0.216 31.482 31.700 -0.003 0.000 0.787 135 T N -3.248 111.351 114.554 0.075 0.000 2.889 135 T HA 0.322 4.672 4.350 0.000 0.000 0.278 135 T C -0.015 174.842 174.700 0.263 0.000 0.995 135 T CA -0.852 61.319 62.100 0.119 0.000 0.966 135 T CB 0.510 69.434 68.868 0.094 0.000 1.237 135 T HN -0.236 nan 8.240 nan 0.000 0.591 136 D N 1.864 122.401 120.400 0.228 0.000 2.419 136 D HA 0.247 4.887 4.640 0.000 0.000 0.236 136 D C 0.296 176.878 176.300 0.469 0.000 1.165 136 D CA 0.711 54.895 54.000 0.306 0.000 0.882 136 D CB 0.140 41.045 40.800 0.174 0.000 1.201 136 D HN 0.827 nan 8.370 nan 0.000 0.443 137 H N -2.613 116.699 119.070 0.403 0.000 3.014 137 H HA 0.498 5.054 4.556 0.000 0.000 0.337 137 H C -1.541 173.939 175.328 0.253 0.000 1.320 137 H CA -0.964 55.294 56.048 0.350 0.000 1.128 137 H CB 0.068 29.946 29.762 0.193 0.000 1.862 137 H HN 0.066 nan 8.280 nan 0.000 0.536 138 V N 0.715 120.721 119.914 0.153 0.000 2.483 138 V HA 0.701 4.821 4.120 0.000 0.000 0.295 138 V C 0.560 176.634 176.094 -0.034 0.000 1.035 138 V CA 0.094 62.284 62.300 -0.184 0.000 0.896 138 V CB 1.370 33.026 31.823 -0.277 0.000 0.986 138 V HN 1.052 nan 8.190 nan 0.000 0.447 139 G N 3.833 112.565 108.800 -0.113 0.000 2.659 139 G HA2 0.668 4.628 3.960 0.000 0.000 0.296 139 G HA3 0.668 4.628 3.960 0.000 0.000 0.296 139 G C -1.456 173.436 174.900 -0.015 0.000 1.369 139 G CA -0.627 44.482 45.100 0.014 0.000 0.937 139 G HN 0.390 nan 8.290 nan 0.000 0.485 140 I N 2.038 122.624 120.570 0.028 0.000 2.304 140 I HA 0.315 4.485 4.170 0.000 0.000 0.291 140 I C -0.823 175.313 176.117 0.033 0.000 1.018 140 I CA -0.853 60.473 61.300 0.043 0.000 1.260 140 I CB 1.149 39.179 38.000 0.050 0.000 1.390 140 I HN 0.288 nan 8.210 nan 0.000 0.475 141 D N 6.003 126.426 120.400 0.039 0.000 2.192 141 D HA 0.445 5.085 4.640 0.000 0.000 0.246 141 D C -0.403 175.793 176.300 -0.174 0.000 1.042 141 D CA -0.260 53.730 54.000 -0.017 0.000 0.847 141 D CB 3.061 43.936 40.800 0.125 0.000 1.186 141 D HN 0.075 nan 8.370 nan 0.000 0.461 142 V N 3.739 123.496 119.914 -0.263 0.000 2.380 142 V HA 0.171 4.291 4.120 0.000 0.000 0.272 142 V C 0.102 175.929 176.094 -0.445 0.000 1.011 142 V CA -0.791 61.313 62.300 -0.327 0.000 0.826 142 V CB 0.530 32.257 31.823 -0.159 0.000 1.040 142 V HN 0.553 nan 8.190 nan 0.000 0.441 143 N N 1.666 119.857 118.700 -0.849 0.000 2.741 143 N HA -0.180 4.560 4.740 0.000 0.000 0.251 143 N C 0.029 175.311 175.510 -0.380 0.000 1.112 143 N CA 1.618 54.260 53.050 -0.679 0.000 0.750 143 N CB -0.637 37.677 38.487 -0.288 0.000 1.119 143 N HN 0.819 nan 8.380 nan 0.000 0.561 144 S N -1.330 114.146 115.700 -0.374 0.000 2.556 144 S HA 0.395 4.865 4.470 0.000 0.000 0.280 144 S C 0.562 175.205 174.600 0.073 0.000 1.141 144 S CA -0.203 57.980 58.200 -0.028 0.000 0.883 144 S CB 1.288 64.463 63.200 -0.041 0.000 1.103 144 S HN 0.256 nan 8.310 nan 0.000 0.453 145 V N 0.299 120.236 119.914 0.038 0.000 3.573 145 V HA 0.334 4.455 4.120 0.000 0.000 0.270 145 V C 0.632 176.726 176.094 -0.000 0.000 1.221 145 V CA 0.786 63.064 62.300 -0.036 0.000 1.163 145 V CB -0.556 31.073 31.823 -0.324 0.000 0.847 145 V HN 0.777 nan 8.190 nan 0.000 0.468 146 D N 2.087 122.509 120.400 0.036 0.000 2.494 146 D HA 0.189 4.829 4.640 0.000 0.000 0.217 146 D C 0.222 176.553 176.300 0.050 0.000 1.153 146 D CA 0.181 54.233 54.000 0.087 0.000 0.954 146 D CB 0.612 41.471 40.800 0.098 0.000 1.034 146 D HN 0.433 nan 8.370 nan 0.000 0.518 147 S N 1.438 117.176 115.700 0.063 0.000 2.554 147 S HA -0.043 4.427 4.470 0.000 0.000 0.290 147 S C 1.840 176.455 174.600 0.024 0.000 1.309 147 S CA -0.650 57.578 58.200 0.048 0.000 1.047 147 S CB 1.591 64.838 63.200 0.080 0.000 0.828 147 S HN 0.347 nan 8.310 nan 0.000 0.509 148 V N 1.999 121.920 119.914 0.012 0.000 2.591 148 V HA 0.075 4.195 4.120 0.000 0.000 0.249 148 V C 0.947 177.050 176.094 0.015 0.000 1.053 148 V CA 1.431 63.735 62.300 0.005 0.000 1.068 148 V CB -0.440 31.381 31.823 -0.004 0.000 0.689 148 V HN 0.786 nan 8.190 nan 0.000 0.462 149 K N 0.259 120.674 120.400 0.025 0.000 2.543 149 K HA 0.447 4.767 4.320 0.000 0.000 0.255 149 K C -0.971 175.656 176.600 0.046 0.000 0.934 149 K CA -0.256 56.049 56.287 0.030 0.000 0.810 149 K CB 2.313 34.831 32.500 0.031 0.000 1.315 149 K HN 0.253 nan 8.250 nan 0.000 0.433 150 T N -1.190 113.394 114.554 0.049 0.000 2.907 150 T HA 0.669 5.019 4.350 0.000 0.000 0.290 150 T C -1.193 173.562 174.700 0.092 0.000 1.066 150 T CA -0.805 61.348 62.100 0.087 0.000 1.012 150 T CB 1.811 70.710 68.868 0.051 0.000 1.184 150 T HN 0.305 nan 8.240 nan 0.000 0.522 151 V N 1.644 121.645 119.914 0.144 0.000 2.733 151 V HA 0.565 4.685 4.120 0.000 0.000 0.306 151 V C -2.923 173.312 176.094 0.234 0.000 1.084 151 V CA -2.384 60.005 62.300 0.148 0.000 0.905 151 V CB 2.201 34.096 31.823 0.120 0.000 1.010 151 V HN 0.860 nan 8.190 nan 0.000 0.424 152 P HA 0.137 nan 4.420 nan 0.000 0.261 152 P C -1.417 176.098 177.300 0.358 0.000 1.183 152 P CA 0.658 63.906 63.100 0.247 0.000 0.761 152 P CB 0.147 31.941 31.700 0.157 0.000 0.785 153 W N 3.898 125.289 121.300 0.151 0.000 3.039 153 W HA 0.560 5.220 4.660 0.000 0.000 0.354 153 W C -1.623 174.978 176.519 0.137 0.000 1.206 153 W CA -0.507 56.928 57.345 0.149 0.000 1.134 153 W CB 1.501 31.074 29.460 0.189 0.000 1.493 153 W HN 0.163 nan 8.180 nan 0.000 0.591 154 N N 1.471 119.602 118.700 -0.948 0.000 2.500 154 N HA 0.297 5.037 4.740 0.000 0.000 0.291 154 N C -1.979 172.723 175.510 -1.346 0.000 1.092 154 N CA -0.306 52.261 53.050 -0.805 0.000 0.890 154 N CB 2.102 40.343 38.487 -0.408 0.000 1.466 154 N HN 0.301 nan 8.380 nan 0.000 0.507 155 S N 2.955 118.108 115.700 -0.913 0.000 2.416 155 S HA 0.373 4.843 4.470 0.000 0.000 0.287 155 S C -0.589 173.856 174.600 -0.258 0.000 1.139 155 S CA -0.482 57.351 58.200 -0.612 0.000 1.058 155 S CB -0.092 63.048 63.200 -0.101 0.000 0.967 155 S HN 0.347 nan 8.310 nan 0.000 0.495 156 V N 5.687 125.484 119.914 -0.194 0.000 2.364 156 V HA 0.288 4.408 4.120 0.000 0.000 0.272 156 V C 0.771 176.852 176.094 -0.022 0.000 1.036 156 V CA -0.609 61.634 62.300 -0.095 0.000 0.880 156 V CB 1.148 32.917 31.823 -0.090 0.000 0.991 156 V HN 0.943 nan 8.190 nan 0.000 0.460 157 S N 4.563 120.255 115.700 -0.012 0.000 2.593 157 S HA 0.274 4.744 4.470 0.000 0.000 0.300 157 S C 1.509 176.116 174.600 0.011 0.000 1.267 157 S CA 0.951 59.155 58.200 0.007 0.000 1.065 157 S CB -0.138 63.064 63.200 0.004 0.000 0.807 157 S HN 1.883 nan 8.310 nan 0.000 0.499 158 G N 2.980 111.793 108.800 0.023 0.000 2.220 158 G HA2 -0.208 3.752 3.960 0.000 0.000 0.269 158 G HA3 -0.208 3.752 3.960 0.000 0.000 0.269 158 G C 0.311 175.224 174.900 0.022 0.000 0.977 158 G CA 0.298 45.411 45.100 0.022 0.000 0.634 158 G HN 1.534 nan 8.290 nan 0.000 0.539 159 A N -0.126 122.708 122.820 0.022 0.000 2.388 159 A HA 0.669 4.989 4.320 0.000 0.000 0.257 159 A C 0.477 178.064 177.584 0.004 0.000 1.095 159 A CA 0.237 52.279 52.037 0.009 0.000 0.791 159 A CB 1.075 20.073 19.000 -0.002 0.000 1.029 159 A HN 1.090 nan 8.150 nan 0.000 0.489 160 V N 3.476 123.375 119.914 -0.026 0.000 2.432 160 V HA 0.336 4.456 4.120 0.000 0.000 0.275 160 V C -0.006 175.999 176.094 -0.150 0.000 1.043 160 V CA -0.255 62.004 62.300 -0.069 0.000 0.925 160 V CB 1.145 32.944 31.823 -0.041 0.000 0.985 160 V HN 0.605 nan 8.190 nan 0.000 0.466 161 V N 5.710 125.413 119.914 -0.351 0.000 2.513 161 V HA 0.472 4.593 4.120 0.000 0.000 0.299 161 V C -0.037 175.742 176.094 -0.525 0.000 1.035 161 V CA -0.975 61.033 62.300 -0.488 0.000 0.889 161 V CB 1.897 33.213 31.823 -0.845 0.000 0.988 161 V HN 0.804 nan 8.190 nan 0.000 0.440 162 K N 3.185 123.392 120.400 -0.322 0.000 2.206 162 K HA 0.800 5.120 4.320 0.000 0.000 0.264 162 K C -1.325 175.087 176.600 -0.314 0.000 0.967 162 K CA -0.571 55.552 56.287 -0.274 0.000 0.844 162 K CB 2.260 34.668 32.500 -0.152 0.000 1.099 162 K HN 0.449 nan 8.250 nan 0.000 0.441 163 V N 1.618 121.253 119.914 -0.465 0.000 2.823 163 V HA 0.479 4.599 4.120 0.000 0.000 0.312 163 V C -0.580 175.201 176.094 -0.522 0.000 1.072 163 V CA -0.776 61.216 62.300 -0.513 0.000 0.937 163 V CB 2.315 33.691 31.823 -0.744 0.000 1.013 163 V HN 0.798 nan 8.190 nan 0.000 0.430 164 T N 2.627 117.014 114.554 -0.278 0.000 2.928 164 T HA 0.668 5.018 4.350 0.000 0.000 0.296 164 T C -0.804 173.866 174.700 -0.051 0.000 1.000 164 T CA -0.428 61.575 62.100 -0.161 0.000 0.989 164 T CB 1.765 70.579 68.868 -0.090 0.000 1.005 164 T HN 0.408 nan 8.240 nan 0.000 0.442 165 V N 3.968 123.902 119.914 0.033 0.000 2.769 165 V HA 0.671 4.791 4.120 0.000 0.000 0.312 165 V C -0.593 175.576 176.094 0.126 0.000 1.061 165 V CA -0.902 61.490 62.300 0.154 0.000 0.931 165 V CB 2.035 34.077 31.823 0.366 0.000 1.010 165 V HN 0.820 nan 8.190 nan 0.000 0.433 166 I N 3.361 123.957 120.570 0.042 0.000 2.534 166 I HA 0.332 4.502 4.170 0.000 0.000 0.286 166 I C -1.778 174.228 176.117 -0.185 0.000 1.094 166 I CA -0.526 60.719 61.300 -0.091 0.000 1.055 166 I CB 1.992 39.948 38.000 -0.073 0.000 1.225 166 I HN 0.645 nan 8.210 nan 0.000 0.435 167 Y N 5.788 125.701 120.300 -0.644 0.000 2.342 167 Y HA 0.403 4.953 4.550 0.000 0.000 0.338 167 Y C -0.503 175.186 175.900 -0.351 0.000 0.965 167 Y CA -0.848 56.904 58.100 -0.580 0.000 1.159 167 Y CB 1.154 39.005 38.460 -1.017 0.000 1.157 167 Y HN 0.510 nan 8.280 nan 0.000 0.486 168 D N 3.416 123.378 120.400 -0.731 0.000 2.396 168 D HA 0.143 4.783 4.640 0.000 0.000 0.225 168 D C 1.004 176.862 176.300 -0.737 0.000 1.121 168 D CA 0.240 53.918 54.000 -0.536 0.000 0.853 168 D CB 1.213 41.819 40.800 -0.323 0.000 1.043 168 D HN 0.593 nan 8.370 nan 0.000 0.500 169 S N 2.317 117.721 115.700 -0.493 0.000 2.372 169 S HA -0.254 4.216 4.470 0.000 0.000 0.227 169 S C 1.856 176.335 174.600 -0.201 0.000 1.044 169 S CA 1.458 59.492 58.200 -0.278 0.000 1.050 169 S CB -0.434 62.760 63.200 -0.010 0.000 0.901 169 S HN 0.366 nan 8.310 nan 0.000 0.447 170 S N 1.789 117.392 115.700 -0.161 0.000 2.353 170 S HA -0.109 4.361 4.470 0.000 0.000 0.222 170 S C 2.275 176.804 174.600 -0.117 0.000 1.035 170 S CA 1.991 60.126 58.200 -0.108 0.000 1.025 170 S CB -0.997 62.151 63.200 -0.087 0.000 0.902 170 S HN 0.971 nan 8.310 nan 0.000 0.440 171 T N -1.265 113.194 114.554 -0.159 0.000 3.100 171 T HA 0.235 4.585 4.350 0.000 0.000 0.253 171 T C 0.400 175.017 174.700 -0.140 0.000 1.118 171 T CA 0.183 62.206 62.100 -0.128 0.000 1.058 171 T CB -0.385 68.412 68.868 -0.118 0.000 0.953 171 T HN 0.384 nan 8.240 nan 0.000 0.515 172 K N 1.058 121.313 120.400 -0.241 0.000 3.117 172 K HA -0.121 4.199 4.320 0.000 0.000 0.269 172 K C -0.690 175.849 176.600 -0.101 0.000 1.098 172 K CA 0.629 56.809 56.287 -0.179 0.000 0.785 172 K CB -2.409 30.109 32.500 0.031 0.000 1.242 172 K HN 0.455 nan 8.250 nan 0.000 0.491 173 T N 1.169 115.554 114.554 -0.281 0.000 2.799 173 T HA 0.436 4.786 4.350 0.000 0.000 0.286 173 T C -0.366 174.328 174.700 -0.010 0.000 0.973 173 T CA -0.654 61.387 62.100 -0.097 0.000 1.035 173 T CB 1.247 70.052 68.868 -0.104 0.000 0.932 173 T HN 0.198 nan 8.240 nan 0.000 0.469 174 L N 4.763 126.084 121.223 0.163 0.000 2.301 174 L HA 0.514 4.855 4.340 0.000 0.000 0.278 174 L C 0.108 177.050 176.870 0.119 0.000 1.022 174 L CA -0.218 54.756 54.840 0.222 0.000 0.854 174 L CB 0.544 42.768 42.059 0.275 0.000 1.226 174 L HN 0.672 nan 8.230 nan 0.000 0.429 175 S N 3.945 119.689 115.700 0.073 0.000 2.475 175 S HA 0.886 5.356 4.470 0.000 0.000 0.298 175 S C -0.572 174.073 174.600 0.074 0.000 1.119 175 S CA -0.683 57.549 58.200 0.054 0.000 1.085 175 S CB 1.809 65.017 63.200 0.015 0.000 1.028 175 S HN 0.329 nan 8.310 nan 0.000 0.489 176 V N 1.507 121.463 119.914 0.070 0.000 2.588 176 V HA 0.841 4.961 4.120 0.000 0.000 0.304 176 V C -0.075 176.045 176.094 0.044 0.000 1.042 176 V CA -0.801 61.544 62.300 0.075 0.000 0.877 176 V CB 1.438 33.320 31.823 0.099 0.000 0.996 176 V HN 1.217 nan 8.190 nan 0.000 0.425 177 A N 4.163 126.996 122.820 0.022 0.000 2.310 177 A HA 0.814 5.134 4.320 0.000 0.000 0.304 177 A C -0.805 176.776 177.584 -0.005 0.000 1.231 177 A CA -0.506 51.537 52.037 0.010 0.000 0.799 177 A CB 1.224 20.221 19.000 -0.005 0.000 1.162 177 A HN 0.717 nan 8.150 nan 0.000 0.486 178 V N 2.605 122.535 119.914 0.027 0.000 2.370 178 V HA 0.434 4.554 4.120 0.000 0.000 0.279 178 V C 0.200 176.334 176.094 0.067 0.000 1.029 178 V CA -0.253 62.064 62.300 0.029 0.000 0.870 178 V CB 1.429 33.272 31.823 0.033 0.000 0.984 178 V HN 0.828 nan 8.190 nan 0.000 0.451 179 T N 5.252 119.815 114.554 0.015 0.000 2.801 179 T HA 0.317 4.667 4.350 0.000 0.000 0.306 179 T C 0.223 174.955 174.700 0.053 0.000 1.020 179 T CA -0.451 61.667 62.100 0.030 0.000 0.948 179 T CB -0.002 68.855 68.868 -0.019 0.000 0.962 179 T HN 0.604 nan 8.240 nan 0.000 0.465 180 N N 2.585 121.358 118.700 0.121 0.000 2.399 180 N HA 0.030 4.770 4.740 0.000 0.000 0.250 180 N C 1.074 176.604 175.510 0.033 0.000 1.272 180 N CA -0.326 52.790 53.050 0.110 0.000 0.928 180 N CB 0.881 39.437 38.487 0.115 0.000 1.158 180 N HN 0.667 nan 8.380 nan 0.000 0.463 181 D N -0.764 119.641 120.400 0.009 0.000 2.371 181 D HA -0.157 4.483 4.640 0.000 0.000 0.221 181 D C 0.712 177.012 176.300 -0.001 0.000 0.986 181 D CA 0.636 54.633 54.000 -0.005 0.000 0.899 181 D CB -0.709 40.083 40.800 -0.013 0.000 0.902 181 D HN 0.731 nan 8.370 nan 0.000 0.530 182 N N -0.853 117.849 118.700 0.004 0.000 2.370 182 N HA 0.109 4.849 4.740 0.000 0.000 0.198 182 N C 1.358 176.875 175.510 0.011 0.000 1.156 182 N CA 0.308 53.360 53.050 0.004 0.000 0.839 182 N CB 0.172 38.659 38.487 0.000 0.000 0.989 182 N HN 0.150 nan 8.380 nan 0.000 0.468 183 G N 0.293 109.101 108.800 0.014 0.000 2.205 183 G HA2 -0.277 3.683 3.960 0.000 0.000 0.261 183 G HA3 -0.277 3.683 3.960 0.000 0.000 0.261 183 G C -0.630 174.285 174.900 0.026 0.000 0.980 183 G CA 0.420 45.529 45.100 0.015 0.000 0.632 183 G HN 0.516 nan 8.290 nan 0.000 0.533 184 D N 0.766 121.189 120.400 0.039 0.000 2.255 184 D HA 0.584 5.224 4.640 0.000 0.000 0.249 184 D C 1.072 177.420 176.300 0.080 0.000 1.078 184 D CA 0.015 54.048 54.000 0.054 0.000 0.896 184 D CB 1.223 42.057 40.800 0.057 0.000 1.194 184 D HN 0.715 nan 8.370 nan 0.000 0.429 185 I N -2.057 118.560 120.570 0.078 0.000 2.607 185 I HA 0.654 4.824 4.170 0.000 0.000 0.305 185 I C -0.484 175.706 176.117 0.122 0.000 0.995 185 I CA -0.608 60.748 61.300 0.092 0.000 1.148 185 I CB 2.089 40.123 38.000 0.056 0.000 1.323 185 I HN 0.008 nan 8.210 nan 0.000 0.461 186 T N 2.610 117.251 114.554 0.145 0.000 2.841 186 T HA 0.561 4.911 4.350 0.000 0.000 0.285 186 T C -0.270 174.488 174.700 0.097 0.000 0.991 186 T CA -0.575 61.621 62.100 0.160 0.000 0.966 186 T CB 1.599 70.634 68.868 0.278 0.000 0.962 186 T HN 0.911 nan 8.240 nan 0.000 0.438 187 T N 0.832 115.433 114.554 0.079 0.000 2.908 187 T HA 0.856 5.206 4.350 0.000 0.000 0.290 187 T C -0.659 174.073 174.700 0.054 0.000 1.034 187 T CA -0.933 61.200 62.100 0.055 0.000 1.010 187 T CB 1.676 70.569 68.868 0.043 0.000 1.068 187 T HN 0.690 nan 8.240 nan 0.000 0.481 188 I N 0.793 121.390 120.570 0.045 0.000 2.710 188 I HA 0.691 4.861 4.170 0.000 0.000 0.290 188 I C -1.602 174.542 176.117 0.046 0.000 1.318 188 I CA -0.824 60.503 61.300 0.044 0.000 1.045 188 I CB 1.457 39.480 38.000 0.038 0.000 1.307 188 I HN 1.160 nan 8.210 nan 0.000 0.424 189 A N 5.304 128.149 122.820 0.042 0.000 2.469 189 A HA 0.932 5.253 4.320 0.000 0.000 0.299 189 A C -1.306 176.306 177.584 0.045 0.000 1.098 189 A CA -0.461 51.603 52.037 0.045 0.000 0.737 189 A CB 2.071 21.089 19.000 0.029 0.000 1.312 189 A HN 0.671 nan 8.150 nan 0.000 0.414 190 Q N -0.047 119.785 119.800 0.055 0.000 2.503 190 Q HA 0.458 4.798 4.340 0.000 0.000 0.268 190 Q C -2.125 173.916 176.000 0.067 0.000 0.982 190 Q CA -0.389 55.445 55.803 0.052 0.000 0.907 190 Q CB 1.682 30.452 28.738 0.053 0.000 1.467 190 Q HN 0.796 nan 8.270 nan 0.000 0.394 191 V N 3.269 123.213 119.914 0.050 0.000 2.530 191 V HA 0.647 4.767 4.120 0.000 0.000 0.282 191 V C -0.423 175.721 176.094 0.083 0.000 1.048 191 V CA -0.296 62.041 62.300 0.061 0.000 0.997 191 V CB 1.267 33.106 31.823 0.027 0.000 0.987 191 V HN 0.601 nan 8.190 nan 0.000 0.477 192 V N 3.763 123.767 119.914 0.150 0.000 2.567 192 V HA 0.294 4.414 4.120 0.000 0.000 0.298 192 V C -0.563 175.626 176.094 0.159 0.000 1.047 192 V CA -0.687 61.686 62.300 0.122 0.000 0.880 192 V CB 2.034 33.916 31.823 0.099 0.000 1.009 192 V HN 0.867 nan 8.190 nan 0.000 0.429 193 D N 4.460 124.902 120.400 0.070 0.000 2.470 193 D HA 0.252 4.892 4.640 0.000 0.000 0.226 193 D C 1.203 177.500 176.300 -0.004 0.000 1.196 193 D CA 0.032 54.062 54.000 0.048 0.000 0.979 193 D CB 0.827 41.617 40.800 -0.016 0.000 1.059 193 D HN 0.480 nan 8.370 nan 0.000 0.515 194 L N 2.705 123.937 121.223 0.016 0.000 2.079 194 L HA -0.168 4.172 4.340 0.000 0.000 0.210 194 L C 2.394 179.219 176.870 -0.075 0.000 1.081 194 L CA 0.990 55.811 54.840 -0.031 0.000 0.752 194 L CB -0.276 41.742 42.059 -0.069 0.000 0.896 194 L HN 0.354 nan 8.230 nan 0.000 0.433 195 K N 0.455 120.690 120.400 -0.275 0.000 2.211 195 K HA -0.135 4.186 4.320 0.000 0.000 0.203 195 K C 1.974 178.204 176.600 -0.617 0.000 1.050 195 K CA 1.139 56.873 56.287 -0.921 0.000 0.945 195 K CB 0.100 32.032 32.500 -0.946 0.000 0.732 195 K HN 0.280 nan 8.250 nan 0.000 0.451 196 A N 0.902 123.551 122.820 -0.285 0.000 1.943 196 A HA 0.016 4.336 4.320 0.000 0.000 0.213 196 A C 1.679 179.219 177.584 -0.073 0.000 1.181 196 A CA 0.651 52.585 52.037 -0.172 0.000 0.653 196 A CB 0.046 18.976 19.000 -0.116 0.000 0.833 196 A HN 0.100 nan 8.150 nan 0.000 0.451 197 K N -0.748 119.630 120.400 -0.037 0.000 2.323 197 K HA 0.356 4.676 4.320 0.000 0.000 0.197 197 K C 0.186 176.872 176.600 0.143 0.000 1.043 197 K CA 0.339 56.638 56.287 0.019 0.000 0.997 197 K CB 0.014 32.505 32.500 -0.015 0.000 0.807 197 K HN 0.414 nan 8.250 nan 0.000 0.497 198 L N 2.000 123.322 121.223 0.166 0.000 2.323 198 L HA 0.400 4.740 4.340 0.000 0.000 0.265 198 L C -2.400 174.734 176.870 0.441 0.000 1.012 198 L CA -2.331 52.658 54.840 0.248 0.000 0.820 198 L CB 2.345 44.478 42.059 0.124 0.000 1.334 198 L HN -0.144 nan 8.230 nan 0.000 0.427 199 P HA 0.150 nan 4.420 nan 0.000 0.276 199 P C -0.152 177.158 177.300 0.018 0.000 1.252 199 P CA -0.341 62.922 63.100 0.272 0.000 0.802 199 P CB 1.064 32.807 31.700 0.071 0.000 1.035 200 E N 0.508 120.347 120.200 -0.602 0.000 2.065 200 E HA -0.193 4.157 4.350 0.000 0.000 0.201 200 E C 0.437 176.749 176.600 -0.480 0.000 1.016 200 E CA 1.485 57.184 56.400 -1.168 0.000 0.818 200 E CB -0.159 28.909 29.700 -1.054 0.000 0.749 200 E HN 0.397 nan 8.360 nan 0.000 0.453 201 R N 0.744 121.076 120.500 -0.281 0.000 2.229 201 R HA 0.253 4.594 4.340 0.000 0.000 0.328 201 R C -0.440 175.782 176.300 -0.130 0.000 1.009 201 R CA -0.403 55.603 56.100 -0.156 0.000 0.864 201 R CB 1.414 31.637 30.300 -0.128 0.000 1.085 201 R HN 0.000 nan 8.270 nan 0.000 0.453 202 V N -0.997 118.849 119.914 -0.113 0.000 3.156 202 V HA 0.660 4.780 4.120 0.000 0.000 0.311 202 V C -0.742 175.233 176.094 -0.198 0.000 1.208 202 V CA -1.093 61.087 62.300 -0.201 0.000 1.063 202 V CB 2.447 34.078 31.823 -0.321 0.000 1.098 202 V HN 0.578 nan 8.190 nan 0.000 0.452 203 K N 0.641 120.847 120.400 -0.324 0.000 2.422 203 K HA 0.675 4.995 4.320 0.000 0.000 0.251 203 K C -1.906 174.397 176.600 -0.496 0.000 0.933 203 K CA -0.339 55.808 56.287 -0.234 0.000 0.798 203 K CB 2.333 34.724 32.500 -0.183 0.000 1.238 203 K HN 0.606 nan 8.250 nan 0.000 0.428 204 F N 0.063 119.847 119.950 -0.277 0.000 2.483 204 F HA 0.714 5.241 4.527 0.000 0.000 0.329 204 F C 0.978 176.455 175.800 -0.537 0.000 1.064 204 F CA -0.080 57.644 58.000 -0.460 0.000 0.986 204 F CB 2.152 41.044 39.000 -0.180 0.000 1.218 204 F HN 0.692 nan 8.300 nan 0.000 0.484 205 G N 0.312 108.543 108.800 -0.948 0.000 2.341 205 G HA2 0.507 4.467 3.960 0.000 0.000 0.299 205 G HA3 0.507 4.467 3.960 0.000 0.000 0.299 205 G C -2.264 171.848 174.900 -1.313 0.000 1.274 205 G CA -0.808 43.682 45.100 -1.017 0.000 0.853 205 G HN 0.296 nan 8.290 nan 0.000 0.493 206 F N -0.113 119.687 119.950 -0.249 0.000 2.588 206 F HA 0.847 5.374 4.527 0.000 0.000 0.314 206 F C 0.410 176.306 175.800 0.160 0.000 1.069 206 F CA -0.781 57.207 58.000 -0.020 0.000 0.931 206 F CB 2.713 41.572 39.000 -0.236 0.000 1.260 206 F HN 0.545 nan 8.300 nan 0.000 0.465 207 S N 1.076 116.900 115.700 0.208 0.000 2.540 207 S HA 0.922 5.392 4.470 0.000 0.000 0.275 207 S C -1.503 172.994 174.600 -0.172 0.000 1.123 207 S CA -0.301 57.854 58.200 -0.074 0.000 0.907 207 S CB 1.408 64.356 63.200 -0.420 0.000 1.081 207 S HN 1.063 nan 8.310 nan 0.000 0.476 208 A N 2.209 124.878 122.820 -0.252 0.000 2.539 208 A HA 0.942 5.262 4.320 0.000 0.000 0.296 208 A C -0.521 176.820 177.584 -0.405 0.000 1.073 208 A CA -0.383 51.386 52.037 -0.446 0.000 0.700 208 A CB 1.614 20.204 19.000 -0.682 0.000 1.296 208 A HN 1.654 nan 8.150 nan 0.000 0.405 209 S N -0.261 115.183 115.700 -0.427 0.000 2.638 209 S HA 0.941 5.411 4.470 0.000 0.000 0.274 209 S C -0.204 174.311 174.600 -0.142 0.000 1.157 209 S CA -0.157 57.899 58.200 -0.240 0.000 0.826 209 S CB 1.357 64.444 63.200 -0.189 0.000 1.139 209 S HN 2.244 nan 8.310 nan 0.000 0.474 210 G N 0.109 108.855 108.800 -0.091 0.000 2.725 210 G HA2 0.733 4.693 3.960 0.000 0.000 0.288 210 G HA3 0.733 4.693 3.960 0.000 0.000 0.288 210 G C -0.625 174.216 174.900 -0.099 0.000 1.399 210 G CA -0.247 44.814 45.100 -0.065 0.000 0.859 210 G HN 1.449 nan 8.290 nan 0.000 0.479 211 S N -0.981 114.651 115.700 -0.114 0.000 2.801 211 S HA 0.507 4.977 4.470 0.000 0.000 0.312 211 S C 1.356 175.906 174.600 -0.082 0.000 1.112 211 S CA -0.512 57.626 58.200 -0.104 0.000 0.943 211 S CB 1.113 64.228 63.200 -0.141 0.000 1.269 211 S HN 0.715 nan 8.310 nan 0.000 0.558 212 L N 0.156 121.353 121.223 -0.043 0.000 2.027 212 L HA 0.169 4.509 4.340 0.000 0.000 0.206 212 L C 2.085 178.997 176.870 0.070 0.000 1.074 212 L CA 1.912 56.753 54.840 0.001 0.000 0.745 212 L CB -0.993 41.075 42.059 0.016 0.000 0.898 212 L HN 0.927 nan 8.230 nan 0.000 0.433 213 G N -1.347 107.494 108.800 0.068 0.000 2.838 213 G HA2 0.143 4.103 3.960 0.000 0.000 0.210 213 G HA3 0.143 4.103 3.960 0.000 0.000 0.210 213 G C 0.609 175.614 174.900 0.176 0.000 1.153 213 G CA 0.427 45.620 45.100 0.155 0.000 0.778 213 G HN 0.467 nan 8.290 nan 0.000 0.539 214 G N 0.321 109.139 108.800 0.031 0.000 2.533 214 G HA2 0.647 4.607 3.960 0.000 0.000 0.310 214 G HA3 0.647 4.607 3.960 0.000 0.000 0.310 214 G C -0.651 174.221 174.900 -0.046 0.000 1.266 214 G CA -0.698 44.407 45.100 0.008 0.000 0.967 214 G HN 0.236 nan 8.290 nan 0.000 0.493 215 R N 1.255 121.739 120.500 -0.028 0.000 2.707 215 R HA 0.654 4.995 4.340 0.000 0.000 0.272 215 R C -0.862 175.410 176.300 -0.046 0.000 1.011 215 R CA -0.943 55.087 56.100 -0.118 0.000 0.893 215 R CB 2.510 32.544 30.300 -0.443 0.000 1.233 215 R HN 0.765 nan 8.270 nan 0.000 0.464 216 Q N 0.976 120.723 119.800 -0.088 0.000 2.687 216 Q HA 0.412 4.752 4.340 0.000 0.000 0.295 216 Q C -1.272 174.535 176.000 -0.322 0.000 0.920 216 Q CA -0.957 54.736 55.803 -0.183 0.000 0.766 216 Q CB 1.232 29.836 28.738 -0.224 0.000 1.467 216 Q HN 0.495 nan 8.270 nan 0.000 0.415 217 I N 2.182 122.601 120.570 -0.251 0.000 2.379 217 I HA 0.219 4.389 4.170 0.000 0.000 0.290 217 I C -0.742 175.210 176.117 -0.274 0.000 1.063 217 I CA -0.318 60.875 61.300 -0.178 0.000 1.351 217 I CB 0.102 38.063 38.000 -0.066 0.000 1.410 217 I HN 0.492 nan 8.210 nan 0.000 0.505 218 H N 6.793 125.858 119.070 -0.008 0.000 2.595 218 H HA 0.586 5.142 4.556 0.000 0.000 0.313 218 H C -0.792 174.522 175.328 -0.023 0.000 1.023 218 H CA -0.447 55.587 56.048 -0.022 0.000 1.218 218 H CB 0.991 30.717 29.762 -0.060 0.000 1.403 218 H HN 0.416 nan 8.280 nan 0.000 0.477 219 L N 4.080 125.363 121.223 0.099 0.000 2.362 219 L HA 0.421 4.762 4.340 0.000 0.000 0.275 219 L C -0.636 176.263 176.870 0.048 0.000 0.998 219 L CA -0.797 54.082 54.840 0.065 0.000 0.820 219 L CB 1.901 44.008 42.059 0.079 0.000 1.270 219 L HN 0.540 nan 8.230 nan 0.000 0.415 220 I N 3.244 123.790 120.570 -0.041 0.000 2.330 220 I HA 0.304 4.474 4.170 0.000 0.000 0.286 220 I C 0.911 177.104 176.117 0.126 0.000 1.025 220 I CA -0.111 61.113 61.300 -0.126 0.000 1.197 220 I CB 1.317 39.033 38.000 -0.474 0.000 1.358 220 I HN 0.728 nan 8.210 nan 0.000 0.467 221 R N 3.328 123.953 120.500 0.209 0.000 2.052 221 R HA 0.049 4.389 4.340 0.000 0.000 0.226 221 R C 0.547 177.091 176.300 0.405 0.000 1.145 221 R CA 0.794 57.066 56.100 0.287 0.000 0.952 221 R CB 0.016 30.416 30.300 0.167 0.000 0.847 221 R HN 0.718 nan 8.270 nan 0.000 0.431 222 S N -1.568 114.361 115.700 0.382 0.000 2.588 222 S HA 0.536 5.006 4.470 0.000 0.000 0.275 222 S C -1.907 173.072 174.600 0.631 0.000 1.130 222 S CA -0.979 57.453 58.200 0.386 0.000 0.855 222 S CB 2.339 65.672 63.200 0.222 0.000 1.116 222 S HN 0.317 nan 8.310 nan 0.000 0.472 223 W N 2.062 123.638 121.300 0.459 0.000 3.439 223 W HA 0.649 5.309 4.660 0.000 0.000 0.323 223 W C -1.576 175.212 176.519 0.448 0.000 1.174 223 W CA -0.464 57.233 57.345 0.588 0.000 1.224 223 W CB 1.556 31.538 29.460 0.871 0.000 1.348 223 W HN 1.185 nan 8.180 nan 0.000 0.498 224 S N 4.954 120.859 115.700 0.342 0.000 2.538 224 S HA 0.857 5.327 4.470 0.000 0.000 0.288 224 S C -1.579 172.845 174.600 -0.293 0.000 1.108 224 S CA -0.569 57.556 58.200 -0.125 0.000 0.971 224 S CB 2.293 65.472 63.200 -0.036 0.000 1.041 224 S HN 0.611 nan 8.310 nan 0.000 0.483 225 F N 1.244 120.568 119.950 -1.044 0.000 2.591 225 F HA 0.747 5.274 4.527 0.000 0.000 0.309 225 F C -1.267 174.032 175.800 -0.835 0.000 1.098 225 F CA -0.103 57.298 58.000 -0.999 0.000 0.937 225 F CB 2.271 40.297 39.000 -1.624 0.000 1.250 225 F HN 0.710 nan 8.300 nan 0.000 0.447 226 T N 3.420 117.384 114.554 -0.983 0.000 3.109 226 T HA 0.532 4.882 4.350 0.000 0.000 0.311 226 T C -1.390 172.891 174.700 -0.698 0.000 1.011 226 T CA -0.800 60.940 62.100 -0.600 0.000 1.026 226 T CB 1.278 69.948 68.868 -0.329 0.000 1.047 226 T HN 0.709 nan 8.240 nan 0.000 0.448 227 S N 1.901 117.372 115.700 -0.382 0.000 2.526 227 S HA 0.881 5.351 4.470 0.000 0.000 0.293 227 S C -0.747 173.866 174.600 0.023 0.000 1.092 227 S CA -0.756 57.368 58.200 -0.127 0.000 0.980 227 S CB 2.086 65.341 63.200 0.093 0.000 1.048 227 S HN 0.492 nan 8.310 nan 0.000 0.483 228 T N 2.686 117.277 114.554 0.061 0.000 2.886 228 T HA 0.595 4.945 4.350 0.000 0.000 0.292 228 T C -1.497 173.264 174.700 0.103 0.000 1.012 228 T CA -0.492 61.646 62.100 0.064 0.000 0.982 228 T CB 1.318 70.200 68.868 0.024 0.000 1.018 228 T HN 0.703 nan 8.240 nan 0.000 0.451 229 L N 4.073 125.358 121.223 0.103 0.000 2.349 229 L HA 0.639 4.979 4.340 0.000 0.000 0.278 229 L C -0.861 176.059 176.870 0.084 0.000 0.996 229 L CA -0.619 54.291 54.840 0.117 0.000 0.825 229 L CB 0.916 43.057 42.059 0.136 0.000 1.243 229 L HN 0.676 nan 8.230 nan 0.000 0.412 230 I N 5.612 126.228 120.570 0.077 0.000 2.406 230 I HA 0.122 4.292 4.170 0.000 0.000 0.293 230 I C 0.970 177.123 176.117 0.061 0.000 1.101 230 I CA 0.237 61.571 61.300 0.057 0.000 1.334 230 I CB 0.371 38.399 38.000 0.047 0.000 1.421 230 I HN 0.860 nan 8.210 nan 0.000 0.513 231 T N 1.981 116.566 114.554 0.052 0.000 3.030 231 T HA 0.686 5.036 4.350 0.000 0.000 0.274 231 T C 0.329 175.053 174.700 0.039 0.000 1.187 231 T CA -0.076 62.054 62.100 0.049 0.000 0.949 231 T CB 1.405 70.300 68.868 0.044 0.000 2.268 231 T HN 0.558 nan 8.240 nan 0.000 0.554 232 T N 0.000 114.574 114.554 0.033 0.000 3.816 232 T HA 0.000 4.350 4.350 0.000 0.000 0.228 232 T CA 0.000 62.116 62.100 0.027 0.000 1.349 232 T CB 0.000 68.885 68.868 0.028 0.000 0.612 232 T HN 0.000 nan 8.240 nan 0.000 0.658