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 1v6l_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 0.000 177.601 177.584 0.028 0.000 1.274 1 A CA 0.000 52.052 52.037 0.025 0.000 0.836 1 A CB 0.000 19.012 19.000 0.020 0.000 0.831 2 E N 1.426 121.650 120.200 0.040 0.000 2.035 2 E HA 0.523 4.874 4.350 0.003 0.000 0.271 2 E C -0.690 175.941 176.600 0.052 0.000 0.953 2 E CA -0.056 56.372 56.400 0.046 0.000 0.777 2 E CB 0.697 30.430 29.700 0.055 0.000 1.104 2 E HN 0.546 nan 8.360 nan 0.000 0.408 3 T N 2.999 117.576 114.554 0.039 0.000 2.824 3 T HA 0.400 4.752 4.350 0.003 0.000 0.280 3 T C -0.767 173.959 174.700 0.044 0.000 0.995 3 T CA -0.515 61.602 62.100 0.029 0.000 1.009 3 T CB 1.461 70.327 68.868 -0.003 0.000 0.955 3 T HN 0.184 nan 8.240 nan 0.000 0.452 4 V N 3.514 123.462 119.914 0.057 0.000 2.487 4 V HA 0.781 4.903 4.120 0.003 0.000 0.298 4 V C -0.323 175.781 176.094 0.016 0.000 1.028 4 V CA -0.683 61.678 62.300 0.100 0.000 0.860 4 V CB 1.690 33.640 31.823 0.213 0.000 0.991 4 V HN 1.065 nan 8.190 nan 0.000 0.427 5 S N 4.873 120.556 115.700 -0.028 0.000 2.536 5 S HA 0.934 5.406 4.470 0.003 0.000 0.271 5 S C -1.137 173.364 174.600 -0.164 0.000 1.134 5 S CA -0.703 57.372 58.200 -0.208 0.000 0.897 5 S CB 2.202 65.286 63.200 -0.194 0.000 1.094 5 S HN 1.022 nan 8.310 nan 0.000 0.473 6 F N -0.470 119.306 119.950 -0.291 0.000 2.668 6 F HA 0.865 5.393 4.527 0.003 0.000 0.309 6 F C -1.181 174.341 175.800 -0.463 0.000 1.117 6 F CA -0.987 56.751 58.000 -0.437 0.000 0.951 6 F CB 1.209 39.839 39.000 -0.618 0.000 1.323 6 F HN 0.711 nan 8.300 nan 0.000 0.451 7 N N 0.542 119.063 118.700 -0.297 0.000 2.336 7 N HA 0.635 5.376 4.740 0.003 0.000 0.290 7 N C -2.366 172.904 175.510 -0.399 0.000 1.058 7 N CA -0.483 52.421 53.050 -0.243 0.000 0.865 7 N CB 1.542 39.933 38.487 -0.159 0.000 1.581 7 N HN 0.598 nan 8.380 nan 0.000 0.480 8 F N 2.161 122.130 119.950 0.031 0.000 2.496 8 F HA 0.460 4.989 4.527 0.003 0.000 0.341 8 F C 1.007 176.706 175.800 -0.169 0.000 1.134 8 F CA -0.809 57.093 58.000 -0.165 0.000 0.968 8 F CB 1.710 40.497 39.000 -0.355 0.000 1.205 8 F HN 0.483 nan 8.300 nan 0.000 0.436 9 N N 1.017 119.721 118.700 0.007 0.000 2.299 9 N HA 0.062 4.804 4.740 0.003 0.000 0.187 9 N C -0.352 175.146 175.510 -0.020 0.000 1.099 9 N CA 0.321 53.382 53.050 0.018 0.000 0.867 9 N CB 0.651 39.150 38.487 0.020 0.000 0.974 9 N HN 0.586 nan 8.380 nan 0.000 0.477 10 S N -0.848 114.758 115.700 -0.157 0.000 2.611 10 S HA 0.583 5.055 4.470 0.003 0.000 0.270 10 S C -1.494 172.905 174.600 -0.334 0.000 1.131 10 S CA -0.914 57.217 58.200 -0.115 0.000 0.826 10 S CB 0.883 64.103 63.200 0.034 0.000 1.095 10 S HN -0.057 nan 8.310 nan 0.000 0.461 11 F N 1.319 121.348 119.950 0.132 0.000 2.561 11 F HA 0.846 5.375 4.527 0.002 0.000 0.321 11 F C 0.551 176.418 175.800 0.113 0.000 1.065 11 F CA -0.363 57.700 58.000 0.104 0.000 0.934 11 F CB 2.481 41.522 39.000 0.067 0.000 1.215 11 F HN 0.910 nan 8.300 nan 0.000 0.471 12 S N -0.373 115.509 115.700 0.303 0.000 2.548 12 S HA 0.539 5.011 4.470 0.003 0.000 0.286 12 S C -1.120 173.626 174.600 0.243 0.000 1.098 12 S CA -1.148 57.179 58.200 0.213 0.000 0.930 12 S CB 1.611 64.901 63.200 0.149 0.000 1.070 12 S HN 0.614 nan 8.310 nan 0.000 0.480 13 E N 0.423 120.736 120.200 0.188 0.000 2.392 13 E HA 0.422 4.774 4.350 0.003 0.000 0.264 13 E C 1.159 177.866 176.600 0.178 0.000 1.024 13 E CA 0.590 57.120 56.400 0.216 0.000 0.903 13 E CB 0.304 30.065 29.700 0.102 0.000 0.963 13 E HN 1.206 nan 8.360 nan 0.000 0.432 14 G N 3.188 112.103 108.800 0.191 0.000 2.217 14 G HA2 -0.344 3.618 3.960 0.003 0.000 0.246 14 G HA3 -0.344 3.618 3.960 0.003 0.000 0.246 14 G C 0.207 175.150 174.900 0.072 0.000 0.990 14 G CA 0.197 45.361 45.100 0.106 0.000 0.627 14 G HN 0.681 nan 8.290 nan 0.000 0.522 15 N N 1.861 120.614 118.700 0.089 0.000 2.438 15 N HA 0.303 5.045 4.740 0.003 0.000 0.267 15 N C -0.244 175.257 175.510 -0.015 0.000 1.222 15 N CA -0.776 52.312 53.050 0.064 0.000 0.930 15 N CB 1.040 39.600 38.487 0.122 0.000 1.083 15 N HN 0.137 nan 8.380 nan 0.000 0.476 16 P HA -0.113 nan 4.420 nan 0.000 0.228 16 P C 0.586 177.802 177.300 -0.140 0.000 1.151 16 P CA 0.679 63.732 63.100 -0.078 0.000 0.770 16 P CB 0.163 31.830 31.700 -0.055 0.000 0.786 17 A N -0.477 122.285 122.820 -0.097 0.000 2.168 17 A HA 0.058 4.379 4.320 0.003 0.000 0.215 17 A C 1.229 178.656 177.584 -0.262 0.000 1.152 17 A CA 0.686 52.623 52.037 -0.166 0.000 0.716 17 A CB -0.417 18.645 19.000 0.103 0.000 0.794 17 A HN 0.094 nan 8.150 nan 0.000 0.465 18 I N 0.005 120.418 120.570 -0.262 0.000 2.530 18 I HA 0.263 4.435 4.170 0.003 0.000 0.297 18 I C -0.856 174.922 176.117 -0.565 0.000 1.011 18 I CA -0.599 60.449 61.300 -0.420 0.000 1.107 18 I CB 1.319 38.989 38.000 -0.550 0.000 1.285 18 I HN 0.169 nan 8.210 nan 0.000 0.436 19 N N 4.961 123.362 118.700 -0.500 0.000 2.417 19 N HA 0.498 5.240 4.740 0.003 0.000 0.274 19 N C -1.330 173.953 175.510 -0.378 0.000 0.987 19 N CA -0.465 52.354 53.050 -0.385 0.000 0.912 19 N CB 1.566 39.930 38.487 -0.205 0.000 1.177 19 N HN 0.221 nan 8.380 nan 0.000 0.490 20 F N 1.466 121.388 119.950 -0.047 0.000 2.421 20 F HA 0.366 4.895 4.527 0.003 0.000 0.337 20 F C 0.439 176.214 175.800 -0.043 0.000 1.105 20 F CA -0.525 57.445 58.000 -0.051 0.000 1.049 20 F CB 1.315 40.282 39.000 -0.055 0.000 1.139 20 F HN 0.197 nan 8.300 nan 0.000 0.479 21 Q N 1.656 121.553 119.800 0.161 0.000 2.304 21 Q HA 0.591 4.933 4.340 0.003 0.000 0.270 21 Q C 0.288 176.306 176.000 0.029 0.000 1.035 21 Q CA -0.582 55.261 55.803 0.066 0.000 0.781 21 Q CB 2.534 31.293 28.738 0.035 0.000 1.261 21 Q HN 0.941 nan 8.270 nan 0.000 0.444 22 G N 2.493 111.294 108.800 0.003 0.000 2.525 22 G HA2 -0.256 3.706 3.960 0.003 0.000 0.248 22 G HA3 -0.256 3.706 3.960 0.003 0.000 0.248 22 G C -0.377 174.497 174.900 -0.043 0.000 1.238 22 G CA -0.184 44.899 45.100 -0.028 0.000 0.926 22 G HN 0.724 nan 8.290 nan 0.000 0.574 23 D N 0.962 121.324 120.400 -0.063 0.000 2.396 23 D HA 0.240 4.882 4.640 0.003 0.000 0.255 23 D C 1.302 177.538 176.300 -0.108 0.000 1.224 23 D CA 0.421 54.373 54.000 -0.079 0.000 0.894 23 D CB -0.218 40.536 40.800 -0.076 0.000 0.939 23 D HN 0.433 nan 8.370 nan 0.000 0.506 24 V N 0.287 120.127 119.914 -0.122 0.000 2.924 24 V HA 0.308 4.429 4.120 0.003 0.000 0.305 24 V C 0.857 176.752 176.094 -0.331 0.000 1.073 24 V CA 0.077 62.252 62.300 -0.208 0.000 1.098 24 V CB 1.574 33.286 31.823 -0.186 0.000 1.000 24 V HN 0.191 nan 8.190 nan 0.000 0.484 25 T N 2.292 116.617 114.554 -0.382 0.000 3.047 25 T HA 0.455 4.807 4.350 0.003 0.000 0.340 25 T C -1.386 173.111 174.700 -0.339 0.000 1.421 25 T CA -0.434 61.448 62.100 -0.363 0.000 1.090 25 T CB 1.490 70.237 68.868 -0.201 0.000 1.292 25 T HN 0.380 nan 8.240 nan 0.000 0.480 26 V N 6.037 125.763 119.914 -0.313 0.000 2.383 26 V HA 0.460 4.582 4.120 0.003 0.000 0.275 26 V C 0.556 176.608 176.094 -0.071 0.000 1.036 26 V CA -0.709 61.495 62.300 -0.160 0.000 0.889 26 V CB 0.935 32.711 31.823 -0.080 0.000 0.985 26 V HN 0.780 nan 8.190 nan 0.000 0.459 27 L N 3.678 124.884 121.223 -0.029 0.000 2.456 27 L HA 0.244 4.586 4.340 0.003 0.000 0.257 27 L C 1.829 178.712 176.870 0.022 0.000 1.162 27 L CA -0.076 54.760 54.840 -0.007 0.000 0.808 27 L CB 1.201 43.261 42.059 0.003 0.000 1.136 27 L HN 0.835 nan 8.230 nan 0.000 0.466 28 S N -0.063 115.648 115.700 0.018 0.000 2.442 28 S HA -0.159 4.312 4.470 0.003 0.000 0.236 28 S C 1.219 175.844 174.600 0.042 0.000 1.007 28 S CA 1.017 59.234 58.200 0.028 0.000 0.965 28 S CB -0.519 62.693 63.200 0.019 0.000 0.773 28 S HN 0.861 nan 8.310 nan 0.000 0.504 29 N N 1.412 120.139 118.700 0.044 0.000 2.449 29 N HA 0.158 4.900 4.740 0.003 0.000 0.191 29 N C 1.264 176.822 175.510 0.081 0.000 1.161 29 N CA 0.803 53.886 53.050 0.054 0.000 0.863 29 N CB -0.503 38.012 38.487 0.046 0.000 0.980 29 N HN 0.635 nan 8.380 nan 0.000 0.458 30 G N -0.233 108.628 108.800 0.101 0.000 2.199 30 G HA2 -0.288 3.674 3.960 0.003 0.000 0.254 30 G HA3 -0.288 3.674 3.960 0.003 0.000 0.254 30 G C -0.255 174.796 174.900 0.253 0.000 0.982 30 G CA 0.008 45.203 45.100 0.158 0.000 0.632 30 G HN 0.555 nan 8.290 nan 0.000 0.529 31 N N -0.140 118.667 118.700 0.178 0.000 2.513 31 N HA 0.576 5.317 4.740 0.003 0.000 0.274 31 N C -0.174 175.378 175.510 0.070 0.000 1.189 31 N CA -0.431 52.724 53.050 0.175 0.000 0.975 31 N CB 1.047 39.593 38.487 0.099 0.000 1.157 31 N HN 0.200 nan 8.380 nan 0.000 0.465 32 I N 1.442 121.983 120.570 -0.048 0.000 2.359 32 I HA 0.097 4.269 4.170 0.003 0.000 0.294 32 I C -0.002 176.030 176.117 -0.140 0.000 0.987 32 I CA -0.305 60.878 61.300 -0.195 0.000 1.225 32 I CB 1.442 39.176 38.000 -0.442 0.000 1.366 32 I HN 0.393 nan 8.210 nan 0.000 0.466 33 Q N 5.884 125.605 119.800 -0.132 0.000 2.347 33 Q HA 0.354 4.696 4.340 0.003 0.000 0.262 33 Q C 0.233 176.174 176.000 -0.099 0.000 0.980 33 Q CA -0.486 55.268 55.803 -0.082 0.000 0.867 33 Q CB 1.536 30.234 28.738 -0.067 0.000 1.242 33 Q HN 0.736 nan 8.270 nan 0.000 0.453 34 L N 1.973 123.161 121.223 -0.059 0.000 2.131 34 L HA 0.018 4.360 4.340 0.003 0.000 0.206 34 L C 1.117 177.942 176.870 -0.075 0.000 1.087 34 L CA 0.889 55.681 54.840 -0.080 0.000 0.767 34 L CB -0.121 41.880 42.059 -0.098 0.000 0.917 34 L HN 0.648 nan 8.230 nan 0.000 0.441 35 T N -3.520 111.024 114.554 -0.017 0.000 2.932 35 T HA 0.263 4.615 4.350 0.003 0.000 0.289 35 T C -0.250 174.427 174.700 -0.038 0.000 1.039 35 T CA -0.789 61.293 62.100 -0.029 0.000 1.024 35 T CB 2.123 70.998 68.868 0.011 0.000 1.090 35 T HN -0.087 nan 8.240 nan 0.000 0.496 36 N N 1.483 120.147 118.700 -0.060 0.000 2.420 36 N HA 0.126 4.867 4.740 0.003 0.000 0.249 36 N C 0.565 176.023 175.510 -0.086 0.000 1.033 36 N CA -0.612 52.397 53.050 -0.068 0.000 0.944 36 N CB 0.774 39.220 38.487 -0.068 0.000 1.113 36 N HN 0.463 nan 8.380 nan 0.000 0.502 37 L N 3.312 124.481 121.223 -0.090 0.000 2.447 37 L HA -0.043 4.299 4.340 0.003 0.000 0.225 37 L C 1.536 178.308 176.870 -0.165 0.000 1.148 37 L CA 1.002 55.757 54.840 -0.142 0.000 0.808 37 L CB -0.545 41.454 42.059 -0.099 0.000 0.928 37 L HN 0.583 nan 8.230 nan 0.000 0.448 38 N N -1.042 117.600 118.700 -0.097 0.000 2.236 38 N HA 0.058 4.800 4.740 0.003 0.000 0.196 38 N C 0.341 175.814 175.510 -0.061 0.000 1.114 38 N CA 0.167 53.179 53.050 -0.063 0.000 0.859 38 N CB 0.753 39.223 38.487 -0.027 0.000 0.982 38 N HN 0.340 nan 8.380 nan 0.000 0.493 39 K N 0.829 121.181 120.400 -0.080 0.000 2.123 39 K HA 0.404 4.726 4.320 0.003 0.000 0.259 39 K C -0.392 176.162 176.600 -0.077 0.000 0.960 39 K CA -0.563 55.685 56.287 -0.065 0.000 0.872 39 K CB 2.580 35.043 32.500 -0.060 0.000 1.079 39 K HN -0.277 nan 8.250 nan 0.000 0.440 40 V N 3.054 122.937 119.914 -0.052 0.000 2.583 40 V HA 0.030 4.152 4.120 0.003 0.000 0.287 40 V C 0.445 176.507 176.094 -0.052 0.000 1.051 40 V CA -0.170 62.102 62.300 -0.047 0.000 1.010 40 V CB 0.483 32.292 31.823 -0.023 0.000 0.988 40 V HN 0.935 nan 8.190 nan 0.000 0.478 41 N N 1.826 120.491 118.700 -0.059 0.000 2.740 41 N HA -0.175 4.567 4.740 0.003 0.000 0.248 41 N C 0.326 175.794 175.510 -0.069 0.000 1.062 41 N CA 0.518 53.533 53.050 -0.059 0.000 0.704 41 N CB -0.350 38.110 38.487 -0.045 0.000 0.968 41 N HN 0.716 nan 8.380 nan 0.000 0.547 42 S N 0.243 115.896 115.700 -0.078 0.000 2.560 42 S HA 0.365 4.837 4.470 0.003 0.000 0.284 42 S C 0.039 174.580 174.600 -0.099 0.000 1.327 42 S CA -0.186 57.964 58.200 -0.082 0.000 1.055 42 S CB 0.847 63.998 63.200 -0.082 0.000 0.868 42 S HN 0.183 nan 8.310 nan 0.000 0.506 43 V N 3.652 123.506 119.914 -0.100 0.000 2.733 43 V HA 0.752 4.874 4.120 0.003 0.000 0.306 43 V C 0.403 176.433 176.094 -0.107 0.000 1.084 43 V CA -0.372 61.853 62.300 -0.124 0.000 0.905 43 V CB 1.886 33.634 31.823 -0.125 0.000 1.010 43 V HN 1.054 nan 8.190 nan 0.000 0.424 44 G N 4.165 112.894 108.800 -0.118 0.000 2.687 44 G HA2 0.774 4.736 3.960 0.003 0.000 0.301 44 G HA3 0.774 4.736 3.960 0.003 0.000 0.301 44 G C -1.178 173.685 174.900 -0.061 0.000 1.416 44 G CA -0.753 44.298 45.100 -0.082 0.000 1.005 44 G HN 0.565 nan 8.290 nan 0.000 0.509 45 R N 0.553 121.054 120.500 0.001 0.000 2.744 45 R HA 0.699 5.041 4.340 0.003 0.000 0.279 45 R C -1.679 174.697 176.300 0.126 0.000 0.977 45 R CA -0.964 55.175 56.100 0.065 0.000 0.906 45 R CB 2.968 33.313 30.300 0.076 0.000 1.197 45 R HN 0.432 nan 8.270 nan 0.000 0.463 46 V N 4.775 124.771 119.914 0.136 0.000 2.531 46 V HA 0.566 4.687 4.120 0.003 0.000 0.301 46 V C -1.267 174.855 176.094 0.047 0.000 1.034 46 V CA -0.614 61.750 62.300 0.107 0.000 0.865 46 V CB 1.541 33.427 31.823 0.105 0.000 0.995 46 V HN 0.593 nan 8.190 nan 0.000 0.424 47 L N 5.896 127.110 121.223 -0.016 0.000 2.341 47 L HA 0.541 4.883 4.340 0.003 0.000 0.267 47 L C -1.001 175.904 176.870 0.059 0.000 1.009 47 L CA -1.045 53.790 54.840 -0.008 0.000 0.819 47 L CB 2.005 44.014 42.059 -0.084 0.000 1.323 47 L HN 0.713 nan 8.230 nan 0.000 0.425 48 Y N 1.120 121.440 120.300 0.034 0.000 2.465 48 Y HA 0.192 4.744 4.550 0.003 0.000 0.331 48 Y C 1.038 176.843 175.900 -0.158 0.000 1.102 48 Y CA -0.139 57.869 58.100 -0.153 0.000 1.358 48 Y CB 1.501 39.749 38.460 -0.354 0.000 1.213 48 Y HN 0.703 nan 8.280 nan 0.000 0.525 49 A N 6.579 129.024 122.820 -0.626 0.000 2.024 49 A HA -0.161 4.160 4.320 0.003 0.000 0.220 49 A C 1.215 178.521 177.584 -0.463 0.000 1.164 49 A CA 1.098 52.845 52.037 -0.483 0.000 0.643 49 A CB -0.480 18.264 19.000 -0.426 0.000 0.806 49 A HN 0.795 nan 8.150 nan 0.000 0.451 50 M N 1.667 120.820 119.600 -0.746 0.000 2.144 50 M HA 0.290 4.772 4.480 0.003 0.000 0.356 50 M C -2.550 173.717 176.300 -0.055 0.000 1.217 50 M CA -2.492 52.601 55.300 -0.345 0.000 1.087 50 M CB 1.436 33.864 32.600 -0.287 0.000 1.609 50 M HN -0.027 nan 8.290 nan 0.000 0.467 51 P HA 0.134 nan 4.420 nan 0.000 0.271 51 P C -1.169 176.193 177.300 0.103 0.000 1.216 51 P CA -0.253 62.861 63.100 0.024 0.000 0.771 51 P CB 0.779 32.465 31.700 -0.023 0.000 0.864 52 V N 4.606 124.616 119.914 0.159 0.000 2.472 52 V HA 0.349 4.471 4.120 0.003 0.000 0.290 52 V C 1.010 177.195 176.094 0.151 0.000 1.037 52 V CA -0.715 61.720 62.300 0.224 0.000 0.908 52 V CB 1.518 33.586 31.823 0.409 0.000 0.985 52 V HN 0.532 nan 8.190 nan 0.000 0.454 53 R N 4.537 125.114 120.500 0.128 0.000 2.235 53 R HA 0.320 4.662 4.340 0.003 0.000 0.338 53 R C 0.845 177.232 176.300 0.144 0.000 1.087 53 R CA -0.272 55.864 56.100 0.061 0.000 0.948 53 R CB 0.445 30.755 30.300 0.017 0.000 1.099 53 R HN 0.888 nan 8.270 nan 0.000 0.483 54 I N 2.217 122.902 120.570 0.191 0.000 3.059 54 I HA 0.219 4.391 4.170 0.003 0.000 0.270 54 I C 0.127 176.497 176.117 0.422 0.000 1.238 54 I CA -0.176 61.323 61.300 0.332 0.000 1.478 54 I CB -0.047 38.176 38.000 0.371 0.000 1.097 54 I HN 0.387 nan 8.210 nan 0.000 0.455 55 W N 0.591 121.955 121.300 0.106 0.000 3.248 55 W HA 0.629 5.291 4.660 0.003 0.000 0.311 55 W C -1.688 174.873 176.519 0.070 0.000 1.258 55 W CA -1.317 56.084 57.345 0.093 0.000 1.191 55 W CB 0.759 30.273 29.460 0.090 0.000 1.389 55 W HN -0.228 nan 8.180 nan 0.000 0.561 56 S N 1.214 117.034 115.700 0.200 0.000 2.437 56 S HA 0.330 4.801 4.470 0.003 0.000 0.305 56 S C 1.049 175.717 174.600 0.113 0.000 1.109 56 S CA 0.186 58.387 58.200 0.003 0.000 1.099 56 S CB 1.328 64.561 63.200 0.056 0.000 1.004 56 S HN 0.554 nan 8.310 nan 0.000 0.475 57 S N 4.319 119.958 115.700 -0.102 0.000 2.481 57 S HA 0.046 4.518 4.470 0.003 0.000 0.231 57 S C 1.699 176.362 174.600 0.105 0.000 0.996 57 S CA 0.497 58.751 58.200 0.090 0.000 0.942 57 S CB -0.327 62.844 63.200 -0.048 0.000 0.768 57 S HN 0.800 nan 8.310 nan 0.000 0.520 58 A N 2.632 125.484 122.820 0.054 0.000 1.835 58 A HA 0.041 4.362 4.320 0.003 0.000 0.213 58 A C 2.552 180.181 177.584 0.076 0.000 1.210 58 A CA 1.764 53.832 52.037 0.052 0.000 0.605 58 A CB -1.494 17.521 19.000 0.026 0.000 0.860 58 A HN 0.682 nan 8.150 nan 0.000 0.447 59 T N -4.270 110.336 114.554 0.086 0.000 3.043 59 T HA 0.359 4.710 4.350 0.003 0.000 0.263 59 T C 1.528 176.300 174.700 0.120 0.000 1.094 59 T CA 1.287 63.441 62.100 0.090 0.000 1.127 59 T CB -0.065 68.852 68.868 0.082 0.000 0.905 59 T HN 1.812 nan 8.240 nan 0.000 0.490 60 G N 1.518 110.428 108.800 0.183 0.000 2.179 60 G HA2 -0.267 3.695 3.960 0.003 0.000 0.260 60 G HA3 -0.267 3.695 3.960 0.003 0.000 0.260 60 G C -0.090 174.932 174.900 0.203 0.000 0.977 60 G CA 0.058 45.288 45.100 0.216 0.000 0.641 60 G HN 0.698 nan 8.290 nan 0.000 0.533 61 N N -0.548 118.270 118.700 0.197 0.000 2.525 61 N HA 0.469 5.211 4.740 0.003 0.000 0.271 61 N C -0.225 175.440 175.510 0.258 0.000 1.194 61 N CA -0.157 53.000 53.050 0.178 0.000 0.964 61 N CB 1.538 40.107 38.487 0.137 0.000 1.126 61 N HN 0.075 nan 8.380 nan 0.000 0.452 62 V N 1.153 121.202 119.914 0.225 0.000 2.628 62 V HA 0.546 4.667 4.120 0.003 0.000 0.306 62 V C 0.111 176.368 176.094 0.272 0.000 1.045 62 V CA -0.849 61.625 62.300 0.291 0.000 0.905 62 V CB 1.554 33.527 31.823 0.250 0.000 0.997 62 V HN 0.775 nan 8.190 nan 0.000 0.436 63 A N 3.152 126.168 122.820 0.326 0.000 2.332 63 A HA 0.725 5.047 4.320 0.003 0.000 0.258 63 A C 0.307 178.112 177.584 0.368 0.000 1.087 63 A CA -0.153 52.065 52.037 0.301 0.000 0.802 63 A CB 0.518 19.706 19.000 0.314 0.000 1.042 63 A HN 0.757 nan 8.150 nan 0.000 0.489 64 S N -0.345 115.507 115.700 0.253 0.000 2.578 64 S HA 0.804 5.276 4.470 0.003 0.000 0.301 64 S C -0.854 173.873 174.600 0.213 0.000 1.091 64 S CA -0.271 58.040 58.200 0.186 0.000 1.032 64 S CB 0.906 64.122 63.200 0.027 0.000 1.064 64 S HN 0.860 nan 8.310 nan 0.000 0.508 65 F N 0.719 120.714 119.950 0.075 0.000 2.631 65 F HA 0.850 5.378 4.527 0.003 0.000 0.308 65 F C -1.767 173.931 175.800 -0.170 0.000 1.097 65 F CA -1.443 56.455 58.000 -0.171 0.000 0.952 65 F CB 0.901 39.720 39.000 -0.302 0.000 1.307 65 F HN 0.395 nan 8.300 nan 0.000 0.450 66 L N 2.215 123.405 121.223 -0.055 0.000 2.409 66 L HA 0.832 5.174 4.340 0.003 0.000 0.272 66 L C -0.975 175.826 176.870 -0.115 0.000 0.980 66 L CA 0.095 54.899 54.840 -0.059 0.000 0.826 66 L CB 1.931 43.922 42.059 -0.113 0.000 1.268 66 L HN 1.059 nan 8.230 nan 0.000 0.407 67 T N 2.644 117.241 114.554 0.072 0.000 2.916 67 T HA 0.837 5.188 4.350 0.003 0.000 0.305 67 T C -1.305 173.479 174.700 0.139 0.000 1.119 67 T CA 0.072 62.262 62.100 0.150 0.000 1.008 67 T CB 1.229 70.370 68.868 0.455 0.000 1.129 67 T HN 0.940 nan 8.240 nan 0.000 0.480 68 S N 2.863 118.682 115.700 0.198 0.000 2.564 68 S HA 0.953 5.424 4.470 0.003 0.000 0.274 68 S C -1.233 173.536 174.600 0.282 0.000 1.124 68 S CA -0.799 57.411 58.200 0.016 0.000 0.869 68 S CB 1.557 64.743 63.200 -0.023 0.000 1.105 68 S HN 0.994 nan 8.310 nan 0.000 0.472 69 F N -1.377 118.710 119.950 0.230 0.000 2.713 69 F HA 0.868 5.396 4.527 0.003 0.000 0.311 69 F C -0.978 174.868 175.800 0.076 0.000 1.141 69 F CA -0.751 57.398 58.000 0.248 0.000 0.939 69 F CB 1.054 40.224 39.000 0.284 0.000 1.325 69 F HN 0.848 nan 8.300 nan 0.000 0.453 70 S N 1.065 116.956 115.700 0.319 0.000 2.547 70 S HA 0.884 5.356 4.470 0.003 0.000 0.281 70 S C -1.245 173.425 174.600 0.116 0.000 1.118 70 S CA -0.599 57.647 58.200 0.075 0.000 0.947 70 S CB 1.782 64.984 63.200 0.002 0.000 1.053 70 S HN 1.237 nan 8.310 nan 0.000 0.482 71 F N -0.391 119.577 119.950 0.030 0.000 2.691 71 F HA 0.917 5.446 4.527 0.003 0.000 0.334 71 F C -0.512 175.291 175.800 0.005 0.000 1.107 71 F CA -1.089 56.887 58.000 -0.039 0.000 0.991 71 F CB 1.154 40.080 39.000 -0.123 0.000 1.400 71 F HN 0.776 nan 8.300 nan 0.000 0.503 72 E N 1.154 121.575 120.200 0.367 0.000 2.335 72 E HA 0.479 4.831 4.350 0.003 0.000 0.280 72 E C -2.034 174.719 176.600 0.255 0.000 0.918 72 E CA -0.870 55.670 56.400 0.234 0.000 0.765 72 E CB 2.195 31.949 29.700 0.091 0.000 1.218 72 E HN 0.823 nan 8.360 nan 0.000 0.425 73 M N 3.504 123.232 119.600 0.213 0.000 2.259 73 M HA 0.414 4.896 4.480 0.003 0.000 0.304 73 M C -0.841 175.472 176.300 0.021 0.000 1.019 73 M CA -0.666 54.680 55.300 0.077 0.000 0.922 73 M CB 2.281 34.948 32.600 0.111 0.000 1.600 73 M HN 0.231 nan 8.290 nan 0.000 0.433 74 K N 2.022 122.399 120.400 -0.038 0.000 2.378 74 K HA 0.364 4.686 4.320 0.003 0.000 0.252 74 K C -1.352 175.224 176.600 -0.041 0.000 0.931 74 K CA -0.720 55.553 56.287 -0.024 0.000 0.794 74 K CB 1.684 34.177 32.500 -0.012 0.000 1.181 74 K HN 0.557 nan 8.250 nan 0.000 0.425 75 D N 3.603 123.994 120.400 -0.016 0.000 2.362 75 D HA 0.204 4.846 4.640 0.003 0.000 0.242 75 D C 0.413 176.720 176.300 0.012 0.000 1.132 75 D CA 0.016 54.016 54.000 -0.001 0.000 0.907 75 D CB 0.807 41.617 40.800 0.016 0.000 1.195 75 D HN 0.510 nan 8.370 nan 0.000 0.429 76 I N -2.949 117.644 120.570 0.040 0.000 2.846 76 I HA 0.470 4.642 4.170 0.003 0.000 0.307 76 I C -0.195 175.982 176.117 0.101 0.000 1.053 76 I CA -1.183 60.157 61.300 0.067 0.000 1.050 76 I CB 2.106 40.153 38.000 0.079 0.000 1.239 76 I HN -0.041 nan 8.210 nan 0.000 0.439 77 K N 2.248 122.699 120.400 0.084 0.000 2.249 77 K HA 0.234 4.556 4.320 0.003 0.000 0.280 77 K C -1.081 175.539 176.600 0.034 0.000 1.033 77 K CA -0.363 55.953 56.287 0.049 0.000 0.946 77 K CB 0.617 33.131 32.500 0.023 0.000 1.005 77 K HN 0.752 nan 8.250 nan 0.000 0.469 78 D N 3.815 124.144 120.400 -0.119 0.000 2.957 78 D HA 0.103 4.745 4.640 0.003 0.000 0.352 78 D C -0.960 175.274 176.300 -0.110 0.000 1.352 78 D CA -0.314 53.639 54.000 -0.078 0.000 0.831 78 D CB -0.271 40.465 40.800 -0.107 0.000 1.147 78 D HN 0.252 nan 8.370 nan 0.000 0.467 79 Y N 0.482 120.782 120.300 0.000 0.000 2.354 79 Y HA 0.327 4.878 4.550 0.002 0.000 0.322 79 Y C 0.892 176.797 175.900 0.008 0.000 1.253 79 Y CA -0.652 57.448 58.100 0.000 0.000 1.272 79 Y CB 0.780 39.237 38.460 -0.006 0.000 1.255 79 Y HN -0.151 nan 8.280 nan 0.000 0.500 80 D N 2.905 123.430 120.400 0.209 0.000 2.383 80 D HA 0.180 4.822 4.640 0.003 0.000 0.252 80 D C -2.564 173.808 176.300 0.120 0.000 1.166 80 D CA -1.327 52.757 54.000 0.140 0.000 0.879 80 D CB 0.753 41.625 40.800 0.120 0.000 1.164 80 D HN 0.110 nan 8.370 nan 0.000 0.462 81 P HA 0.222 nan 4.420 nan 0.000 0.266 81 P C -1.331 176.042 177.300 0.121 0.000 1.419 81 P CA 0.139 63.288 63.100 0.081 0.000 1.112 81 P CB 0.559 32.299 31.700 0.067 0.000 1.438 82 A N 2.544 125.424 122.820 0.101 0.000 2.593 82 A HA 0.459 4.781 4.320 0.003 0.000 0.290 82 A C 0.219 177.917 177.584 0.191 0.000 1.126 82 A CA -0.466 51.658 52.037 0.146 0.000 0.695 82 A CB 1.139 20.164 19.000 0.043 0.000 1.290 82 A HN 0.241 nan 8.150 nan 0.000 0.414 83 D N -0.423 120.115 120.400 0.229 0.000 2.422 83 D HA 0.389 5.031 4.640 0.003 0.000 0.218 83 D C 0.915 177.350 176.300 0.226 0.000 1.047 83 D CA 1.601 55.709 54.000 0.180 0.000 0.885 83 D CB 1.148 41.994 40.800 0.077 0.000 1.035 83 D HN 1.200 nan 8.370 nan 0.000 0.502 84 G N 0.656 109.637 108.800 0.301 0.000 2.298 84 G HA2 0.028 3.990 3.960 0.003 0.000 0.309 84 G HA3 0.028 3.990 3.960 0.003 0.000 0.309 84 G C -1.507 173.387 174.900 -0.010 0.000 1.279 84 G CA -0.836 44.415 45.100 0.252 0.000 1.042 84 G HN 0.058 nan 8.290 nan 0.000 0.480 85 I N 0.390 120.968 120.570 0.013 0.000 2.689 85 I HA 0.734 4.906 4.170 0.003 0.000 0.299 85 I C -0.396 175.777 176.117 0.092 0.000 1.059 85 I CA -0.961 60.302 61.300 -0.062 0.000 1.055 85 I CB 2.293 40.153 38.000 -0.234 0.000 1.243 85 I HN 0.666 nan 8.210 nan 0.000 0.425 86 I N 4.663 125.281 120.570 0.079 0.000 2.533 86 I HA 0.408 4.580 4.170 0.003 0.000 0.290 86 I C -1.581 174.691 176.117 0.259 0.000 1.056 86 I CA -0.683 60.703 61.300 0.143 0.000 1.057 86 I CB 1.965 39.933 38.000 -0.054 0.000 1.240 86 I HN 0.499 nan 8.210 nan 0.000 0.423 87 F N 9.866 129.915 119.950 0.165 0.000 2.405 87 F HA 0.613 5.142 4.527 0.003 0.000 0.355 87 F C -1.225 174.646 175.800 0.117 0.000 1.121 87 F CA -0.727 57.203 58.000 -0.117 0.000 1.112 87 F CB 0.635 39.572 39.000 -0.106 0.000 1.126 87 F HN 0.324 nan 8.300 nan 0.000 0.481 88 F N 5.306 124.763 119.950 -0.821 0.000 2.640 88 F HA 0.841 5.370 4.527 0.002 0.000 0.324 88 F C -1.761 173.619 175.800 -0.700 0.000 1.077 88 F CA -2.343 55.308 58.000 -0.583 0.000 0.965 88 F CB 1.001 39.816 39.000 -0.308 0.000 1.351 88 F HN 0.228 nan 8.300 nan 0.000 0.487 89 I N 1.741 122.050 120.570 -0.435 0.000 2.466 89 I HA 0.787 4.959 4.170 0.003 0.000 0.289 89 I C -0.565 175.394 176.117 -0.263 0.000 1.026 89 I CA -0.899 60.001 61.300 -0.668 0.000 1.078 89 I CB 1.576 39.184 38.000 -0.653 0.000 1.249 89 I HN 1.030 nan 8.210 nan 0.000 0.429 90 A N 6.742 129.376 122.820 -0.311 0.000 2.593 90 A HA 0.912 5.233 4.320 0.003 0.000 0.290 90 A C -2.965 174.481 177.584 -0.230 0.000 1.126 90 A CA -1.728 50.220 52.037 -0.147 0.000 0.695 90 A CB 1.587 20.642 19.000 0.091 0.000 1.290 90 A HN 0.376 nan 8.150 nan 0.000 0.414 91 P HA 0.076 nan 4.420 nan 0.000 0.268 91 P C 0.495 177.720 177.300 -0.124 0.000 1.208 91 P CA 0.262 63.249 63.100 -0.189 0.000 0.777 91 P CB 0.372 31.964 31.700 -0.181 0.000 0.875 92 E N 1.638 121.778 120.200 -0.100 0.000 2.401 92 E HA -0.236 4.116 4.350 0.003 0.000 0.199 92 E C 0.603 177.165 176.600 -0.062 0.000 1.023 92 E CA 1.117 57.467 56.400 -0.084 0.000 0.859 92 E CB -0.561 29.097 29.700 -0.070 0.000 0.780 92 E HN 0.453 nan 8.360 nan 0.000 0.523 93 D N 1.043 121.415 120.400 -0.047 0.000 2.328 93 D HA -0.053 4.589 4.640 0.003 0.000 0.221 93 D C 0.322 176.611 176.300 -0.020 0.000 1.072 93 D CA -0.025 53.957 54.000 -0.029 0.000 0.850 93 D CB -0.244 40.547 40.800 -0.014 0.000 0.922 93 D HN -0.042 nan 8.370 nan 0.000 0.516 94 T N 0.883 115.423 114.554 -0.022 0.000 2.905 94 T HA 0.003 4.355 4.350 0.003 0.000 0.299 94 T C -0.232 174.471 174.700 0.005 0.000 1.024 94 T CA 0.429 62.531 62.100 0.004 0.000 1.151 94 T CB 0.344 69.240 68.868 0.046 0.000 0.987 94 T HN 0.102 nan 8.240 nan 0.000 0.535 95 Q N 3.276 123.073 119.800 -0.005 0.000 2.495 95 Q HA 0.429 4.771 4.340 0.003 0.000 0.287 95 Q C -0.138 175.834 176.000 -0.047 0.000 1.078 95 Q CA -0.849 54.944 55.803 -0.018 0.000 0.793 95 Q CB 1.958 30.685 28.738 -0.018 0.000 1.459 95 Q HN 0.708 nan 8.270 nan 0.000 0.422 96 I N 2.875 123.410 120.570 -0.058 0.000 2.668 96 I HA 0.007 4.179 4.170 0.003 0.000 0.285 96 I C -1.868 174.200 176.117 -0.082 0.000 1.168 96 I CA -1.201 60.041 61.300 -0.097 0.000 1.424 96 I CB 0.009 37.957 38.000 -0.086 0.000 1.377 96 I HN 0.174 nan 8.210 nan 0.000 0.560 97 P HA -0.049 nan 4.420 nan 0.000 0.261 97 P C -0.470 176.799 177.300 -0.052 0.000 1.173 97 P CA -0.014 63.045 63.100 -0.069 0.000 0.760 97 P CB 0.434 32.083 31.700 -0.085 0.000 0.783 98 A N 3.805 126.605 122.820 -0.033 0.000 2.540 98 A HA 0.412 4.734 4.320 0.003 0.000 0.239 98 A C 1.531 179.100 177.584 -0.025 0.000 1.061 98 A CA 0.490 52.512 52.037 -0.026 0.000 0.758 98 A CB -1.036 17.954 19.000 -0.016 0.000 0.991 98 A HN 0.918 nan 8.150 nan 0.000 0.502 99 G N 1.540 110.325 108.800 -0.025 0.000 2.225 99 G HA2 -0.184 3.778 3.960 0.003 0.000 0.267 99 G HA3 -0.184 3.778 3.960 0.003 0.000 0.267 99 G C 0.534 175.419 174.900 -0.026 0.000 1.024 99 G CA 0.787 45.874 45.100 -0.021 0.000 0.784 99 G HN 1.870 nan 8.290 nan 0.000 0.507 100 S N -0.548 115.129 115.700 -0.040 0.000 2.552 100 S HA 0.314 4.786 4.470 0.003 0.000 0.289 100 S C 1.791 176.366 174.600 -0.041 0.000 1.304 100 S CA 0.183 58.352 58.200 -0.051 0.000 1.063 100 S CB 0.063 63.215 63.200 -0.080 0.000 0.848 100 S HN 1.127 nan 8.310 nan 0.000 0.499 101 I N 2.730 123.282 120.570 -0.030 0.000 3.875 101 I HA 0.409 4.581 4.170 0.003 0.000 0.329 101 I C 1.221 177.319 176.117 -0.032 0.000 1.295 101 I CA -0.053 61.235 61.300 -0.019 0.000 1.129 101 I CB -1.140 36.864 38.000 0.007 0.000 1.008 101 I HN 0.855 nan 8.210 nan 0.000 0.413 102 G N 2.095 110.861 108.800 -0.056 0.000 2.611 102 G HA2 -0.201 3.761 3.960 0.003 0.000 0.301 102 G HA3 -0.201 3.761 3.960 0.003 0.000 0.301 102 G C 0.801 175.672 174.900 -0.048 0.000 1.233 102 G CA 0.629 45.684 45.100 -0.076 0.000 0.993 102 G HN 1.398 nan 8.290 nan 0.000 0.553 103 G N -1.063 107.707 108.800 -0.049 0.000 2.634 103 G HA2 0.097 4.059 3.960 0.003 0.000 0.309 103 G HA3 0.097 4.059 3.960 0.003 0.000 0.309 103 G C 1.990 176.906 174.900 0.026 0.000 1.265 103 G CA 2.386 47.471 45.100 -0.025 0.000 0.998 103 G HN 2.456 nan 8.290 nan 0.000 0.551 104 G N -0.523 108.362 108.800 0.142 0.000 2.535 104 G HA2 0.123 4.085 3.960 0.003 0.000 0.218 104 G HA3 0.123 4.085 3.960 0.003 0.000 0.218 104 G C 1.881 176.798 174.900 0.029 0.000 1.122 104 G CA 2.349 47.597 45.100 0.247 0.000 0.769 104 G HN 1.866 nan 8.290 nan 0.000 0.549 105 T N -1.125 113.398 114.554 -0.052 0.000 3.035 105 T HA 0.087 4.439 4.350 0.003 0.000 0.268 105 T C 1.608 176.154 174.700 -0.257 0.000 1.109 105 T CA 0.656 62.616 62.100 -0.233 0.000 1.119 105 T CB -0.247 68.522 68.868 -0.165 0.000 0.900 105 T HN 0.480 nan 8.240 nan 0.000 0.503 106 L N 0.089 121.195 121.223 -0.195 0.000 4.367 106 L HA -0.240 4.101 4.340 0.003 0.000 0.424 106 L C 1.466 178.130 176.870 -0.342 0.000 1.152 106 L CA 0.432 55.125 54.840 -0.244 0.000 0.974 106 L CB -2.366 39.547 42.059 -0.242 0.000 2.012 106 L HN 0.691 nan 8.230 nan 0.000 0.922 107 G N -0.862 107.751 108.800 -0.311 0.000 2.148 107 G HA2 -0.283 3.679 3.960 0.003 0.000 0.254 107 G HA3 -0.283 3.679 3.960 0.003 0.000 0.254 107 G C 0.488 175.101 174.900 -0.479 0.000 0.981 107 G CA 0.700 45.598 45.100 -0.336 0.000 0.670 107 G HN 1.098 nan 8.290 nan 0.000 0.528 108 V N -2.581 116.972 119.914 -0.602 0.000 3.398 108 V HA 0.682 4.804 4.120 0.003 0.000 0.298 108 V C 0.729 176.484 176.094 -0.566 0.000 1.496 108 V CA 1.092 62.896 62.300 -0.827 0.000 1.044 108 V CB 0.226 31.124 31.823 -1.542 0.000 0.880 108 V HN 1.443 nan 8.190 nan 0.000 0.443 109 S N 0.757 116.248 115.700 -0.348 0.000 2.704 109 S HA 0.711 5.183 4.470 0.003 0.000 0.296 109 S C -0.769 173.767 174.600 -0.106 0.000 1.138 109 S CA -0.135 57.977 58.200 -0.148 0.000 0.875 109 S CB 2.197 65.330 63.200 -0.111 0.000 1.151 109 S HN 0.489 nan 8.310 nan 0.000 0.500 110 D N 0.115 120.491 120.400 -0.040 0.000 2.447 110 D HA 0.311 4.952 4.640 0.003 0.000 0.265 110 D C 1.106 177.418 176.300 0.019 0.000 1.250 110 D CA -0.401 53.592 54.000 -0.012 0.000 1.046 110 D CB -0.780 40.027 40.800 0.012 0.000 1.095 110 D HN 0.414 nan 8.370 nan 0.000 0.555 111 T N -0.843 113.745 114.554 0.058 0.000 2.803 111 T HA -0.110 4.242 4.350 0.003 0.000 0.269 111 T C 1.356 176.195 174.700 0.231 0.000 1.052 111 T CA 1.050 63.225 62.100 0.126 0.000 1.136 111 T CB -0.117 68.800 68.868 0.081 0.000 0.864 111 T HN 0.305 nan 8.240 nan 0.000 0.467 112 K N 0.372 120.873 120.400 0.169 0.000 2.486 112 K HA 0.175 4.497 4.320 0.003 0.000 0.194 112 K C 1.613 178.384 176.600 0.285 0.000 1.033 112 K CA 0.609 57.026 56.287 0.217 0.000 1.004 112 K CB -0.209 32.358 32.500 0.113 0.000 0.798 112 K HN 0.488 nan 8.250 nan 0.000 0.495 113 G N 0.729 109.584 108.800 0.091 0.000 2.132 113 G HA2 -0.246 3.716 3.960 0.003 0.000 0.234 113 G HA3 -0.246 3.716 3.960 0.003 0.000 0.234 113 G C 0.157 175.012 174.900 -0.074 0.000 0.989 113 G CA 0.219 45.160 45.100 -0.264 0.000 0.676 113 G HN 0.547 nan 8.290 nan 0.000 0.522 114 A N -0.662 122.164 122.820 0.011 0.000 2.306 114 A HA 1.074 5.396 4.320 0.003 0.000 0.330 114 A C 0.694 178.337 177.584 0.098 0.000 1.146 114 A CA 0.430 52.496 52.037 0.048 0.000 0.827 114 A CB 1.789 20.808 19.000 0.032 0.000 1.178 114 A HN 2.055 nan 8.150 nan 0.000 0.490 115 G N -0.796 108.102 108.800 0.163 0.000 2.488 115 G HA2 0.461 4.423 3.960 0.003 0.000 0.301 115 G HA3 0.461 4.423 3.960 0.003 0.000 0.301 115 G C -1.625 173.445 174.900 0.282 0.000 1.339 115 G CA -0.642 44.614 45.100 0.259 0.000 0.803 115 G HN 0.983 nan 8.290 nan 0.000 0.482 116 H N -0.151 119.052 119.070 0.222 0.000 2.691 116 H HA 0.621 5.179 4.556 0.003 0.000 0.281 116 H C -0.756 174.718 175.328 0.244 0.000 1.121 116 H CA -0.843 55.274 56.048 0.115 0.000 1.254 116 H CB 0.276 30.080 29.762 0.070 0.000 1.390 116 H HN 0.636 nan 8.280 nan 0.000 0.491 117 F N 1.838 121.852 119.950 0.106 0.000 2.878 117 F HA 0.454 4.982 4.527 0.002 0.000 0.322 117 F C -2.615 173.191 175.800 0.010 0.000 1.154 117 F CA -1.076 56.924 58.000 0.000 0.000 0.896 117 F CB 0.429 39.432 39.000 0.005 0.000 1.313 117 F HN 0.019 nan 8.300 nan 0.000 0.451 118 V N 1.085 121.008 119.914 0.014 0.000 2.709 118 V HA 0.983 5.105 4.120 0.003 0.000 0.308 118 V C -0.082 176.129 176.094 0.194 0.000 1.062 118 V CA 0.027 62.298 62.300 -0.048 0.000 0.901 118 V CB 1.289 33.087 31.823 -0.041 0.000 1.003 118 V HN 1.467 nan 8.190 nan 0.000 0.425 119 G N 2.226 111.162 108.800 0.225 0.000 2.559 119 G HA2 0.602 4.564 3.960 0.003 0.000 0.291 119 G HA3 0.602 4.564 3.960 0.003 0.000 0.291 119 G C -2.037 173.004 174.900 0.235 0.000 1.424 119 G CA -0.499 44.757 45.100 0.258 0.000 0.786 119 G HN 0.548 nan 8.290 nan 0.000 0.485 120 V N 1.218 121.301 119.914 0.281 0.000 2.378 120 V HA 0.461 4.583 4.120 0.003 0.000 0.288 120 V C 0.012 176.067 176.094 -0.065 0.000 1.016 120 V CA -0.706 61.672 62.300 0.131 0.000 0.840 120 V CB 0.925 32.907 31.823 0.265 0.000 0.994 120 V HN 0.921 nan 8.190 nan 0.000 0.431 121 E N 3.965 124.023 120.200 -0.236 0.000 2.248 121 E HA 0.647 4.999 4.350 0.003 0.000 0.272 121 E C -1.529 174.650 176.600 -0.701 0.000 1.008 121 E CA -0.700 55.532 56.400 -0.281 0.000 0.856 121 E CB 1.592 31.235 29.700 -0.095 0.000 1.120 121 E HN 0.439 nan 8.360 nan 0.000 0.397 122 F N 1.413 121.296 119.950 -0.112 0.000 2.453 122 F HA 0.216 4.744 4.527 0.001 0.000 0.358 122 F C -0.245 175.551 175.800 -0.008 0.000 1.129 122 F CA -0.933 56.961 58.000 -0.176 0.000 1.200 122 F CB 1.061 39.861 39.000 -0.333 0.000 1.431 122 F HN 0.428 nan 8.300 nan 0.000 0.503 123 D N 1.510 121.882 120.400 -0.047 0.000 2.295 123 D HA 0.117 4.758 4.640 0.003 0.000 0.248 123 D C 1.046 177.386 176.300 0.066 0.000 1.154 123 D CA 0.246 54.188 54.000 -0.097 0.000 0.857 123 D CB 1.552 42.044 40.800 -0.513 0.000 1.117 123 D HN 0.549 nan 8.370 nan 0.000 0.468 124 T N 0.883 115.556 114.554 0.199 0.000 3.054 124 T HA 0.120 4.472 4.350 0.003 0.000 0.255 124 T C 0.184 175.033 174.700 0.249 0.000 1.035 124 T CA -0.265 61.968 62.100 0.221 0.000 0.941 124 T CB -0.129 68.870 68.868 0.218 0.000 1.026 124 T HN 0.344 nan 8.240 nan 0.000 0.533 125 Y N 0.936 121.323 120.300 0.145 0.000 2.477 125 Y HA 0.613 5.165 4.550 0.004 0.000 0.347 125 Y C -0.703 175.310 175.900 0.189 0.000 0.981 125 Y CA -1.238 56.948 58.100 0.143 0.000 1.033 125 Y CB 2.393 40.925 38.460 0.121 0.000 1.245 125 Y HN 0.009 nan 8.280 nan 0.000 0.455 126 S N 4.603 119.988 115.700 -0.526 0.000 2.409 126 S HA 0.319 4.791 4.470 0.003 0.000 0.308 126 S C -1.146 173.345 174.600 -0.182 0.000 1.080 126 S CA -0.578 57.494 58.200 -0.213 0.000 1.081 126 S CB -0.824 62.258 63.200 -0.197 0.000 1.009 126 S HN 0.682 nan 8.310 nan 0.000 0.502 127 N N 2.643 121.436 118.700 0.155 0.000 2.469 127 N HA 0.138 4.880 4.740 0.003 0.000 0.239 127 N C 1.201 176.745 175.510 0.056 0.000 1.053 127 N CA -0.252 52.917 53.050 0.199 0.000 0.937 127 N CB 1.351 40.033 38.487 0.325 0.000 1.163 127 N HN 0.595 nan 8.380 nan 0.000 0.509 128 S N 1.717 117.416 115.700 -0.001 0.000 2.400 128 S HA -0.251 4.221 4.470 0.003 0.000 0.232 128 S C 1.570 176.125 174.600 -0.074 0.000 1.025 128 S CA 0.929 59.111 58.200 -0.030 0.000 0.993 128 S CB -0.228 62.955 63.200 -0.029 0.000 0.808 128 S HN 0.712 nan 8.310 nan 0.000 0.478 129 E N 0.671 120.756 120.200 -0.191 0.000 2.265 129 E HA -0.187 4.165 4.350 0.003 0.000 0.196 129 E C 0.395 176.802 176.600 -0.323 0.000 0.996 129 E CA 0.986 57.191 56.400 -0.325 0.000 0.832 129 E CB -0.487 28.895 29.700 -0.529 0.000 0.756 129 E HN 0.759 nan 8.360 nan 0.000 0.491 130 Y N 0.959 121.293 120.300 0.057 0.000 2.636 130 Y HA 0.303 4.855 4.550 0.002 0.000 0.260 130 Y C 0.070 175.995 175.900 0.042 0.000 1.177 130 Y CA -1.115 57.018 58.100 0.056 0.000 1.209 130 Y CB -0.152 38.355 38.460 0.078 0.000 1.166 130 Y HN -0.079 nan 8.280 nan 0.000 0.531 131 N N 0.898 119.664 118.700 0.111 0.000 2.735 131 N HA -0.203 4.539 4.740 0.003 0.000 0.248 131 N C -0.964 174.567 175.510 0.035 0.000 1.083 131 N CA 0.997 54.081 53.050 0.057 0.000 0.703 131 N CB -0.823 37.696 38.487 0.052 0.000 1.005 131 N HN 0.391 nan 8.380 nan 0.000 0.550 132 D N 0.734 121.164 120.400 0.050 0.000 2.382 132 D HA 0.210 4.851 4.640 0.003 0.000 0.240 132 D C -1.703 174.508 176.300 -0.149 0.000 1.146 132 D CA -0.607 53.374 54.000 -0.032 0.000 0.897 132 D CB 0.484 41.340 40.800 0.093 0.000 1.197 132 D HN 0.115 nan 8.370 nan 0.000 0.432 133 P HA 0.090 nan 4.420 nan 0.000 0.272 133 P C -1.815 175.402 177.300 -0.138 0.000 1.240 133 P CA -0.849 62.103 63.100 -0.247 0.000 0.791 133 P CB 0.195 31.684 31.700 -0.352 0.000 0.978 134 P HA -0.068 nan 4.420 nan 0.000 0.230 134 P C 0.270 177.567 177.300 -0.005 0.000 1.158 134 P CA 1.234 64.310 63.100 -0.039 0.000 0.769 134 P CB 0.008 31.692 31.700 -0.028 0.000 0.807 135 T N -3.960 110.621 114.554 0.045 0.000 2.807 135 T HA 0.381 4.733 4.350 0.003 0.000 0.277 135 T C -0.309 174.562 174.700 0.285 0.000 1.006 135 T CA -0.802 61.364 62.100 0.110 0.000 1.006 135 T CB 0.757 69.681 68.868 0.092 0.000 1.274 135 T HN -0.313 nan 8.240 nan 0.000 0.569 136 D N 1.733 122.276 120.400 0.239 0.000 2.400 136 D HA 0.347 4.988 4.640 0.003 0.000 0.238 136 D C 0.228 176.824 176.300 0.494 0.000 1.157 136 D CA 0.819 55.001 54.000 0.304 0.000 0.889 136 D CB 0.125 40.999 40.800 0.123 0.000 1.199 136 D HN 0.827 nan 8.370 nan 0.000 0.436 137 H N -2.736 116.595 119.070 0.436 0.000 2.987 137 H HA 0.414 4.971 4.556 0.002 0.000 0.316 137 H C -1.650 173.827 175.328 0.249 0.000 1.380 137 H CA -0.912 55.357 56.048 0.368 0.000 1.160 137 H CB -0.218 29.660 29.762 0.194 0.000 1.865 137 H HN 0.096 nan 8.280 nan 0.000 0.521 138 V N 0.658 120.642 119.914 0.116 0.000 2.547 138 V HA 0.718 4.840 4.120 0.003 0.000 0.299 138 V C 0.607 176.669 176.094 -0.053 0.000 1.040 138 V CA 0.205 62.360 62.300 -0.242 0.000 0.913 138 V CB 1.465 33.073 31.823 -0.359 0.000 0.992 138 V HN 1.043 nan 8.190 nan 0.000 0.449 139 G N 3.726 112.453 108.800 -0.122 0.000 2.659 139 G HA2 0.662 4.623 3.960 0.003 0.000 0.296 139 G HA3 0.662 4.623 3.960 0.003 0.000 0.296 139 G C -1.458 173.434 174.900 -0.013 0.000 1.369 139 G CA -0.612 44.498 45.100 0.017 0.000 0.937 139 G HN 0.391 nan 8.290 nan 0.000 0.485 140 I N 1.889 122.477 120.570 0.029 0.000 2.315 140 I HA 0.324 4.496 4.170 0.003 0.000 0.291 140 I C -0.899 175.242 176.117 0.041 0.000 1.006 140 I CA -0.810 60.519 61.300 0.047 0.000 1.265 140 I CB 1.279 39.312 38.000 0.055 0.000 1.387 140 I HN 0.282 nan 8.210 nan 0.000 0.475 141 D N 6.033 126.464 120.400 0.051 0.000 2.278 141 D HA 0.425 5.066 4.640 0.003 0.000 0.245 141 D C -0.416 175.784 176.300 -0.167 0.000 1.052 141 D CA -0.218 53.781 54.000 -0.001 0.000 0.834 141 D CB 2.837 43.726 40.800 0.147 0.000 1.194 141 D HN 0.071 nan 8.370 nan 0.000 0.481 142 V N 3.876 123.645 119.914 -0.243 0.000 2.327 142 V HA 0.211 4.332 4.120 0.003 0.000 0.272 142 V C 0.143 175.986 176.094 -0.419 0.000 1.019 142 V CA -0.793 61.317 62.300 -0.316 0.000 0.814 142 V CB 0.473 32.207 31.823 -0.148 0.000 1.040 142 V HN 0.554 nan 8.190 nan 0.000 0.440 143 N N 1.546 119.764 118.700 -0.802 0.000 2.800 143 N HA -0.177 4.565 4.740 0.003 0.000 0.250 143 N C 0.026 175.338 175.510 -0.330 0.000 1.078 143 N CA 1.607 54.309 53.050 -0.582 0.000 0.804 143 N CB -0.746 37.598 38.487 -0.238 0.000 1.135 143 N HN 0.812 nan 8.380 nan 0.000 0.565 144 S N -1.341 114.155 115.700 -0.340 0.000 2.558 144 S HA 0.422 4.894 4.470 0.003 0.000 0.277 144 S C 0.582 175.217 174.600 0.058 0.000 1.143 144 S CA -0.178 57.997 58.200 -0.041 0.000 0.865 144 S CB 1.256 64.430 63.200 -0.044 0.000 1.102 144 S HN 0.269 nan 8.310 nan 0.000 0.454 145 V N 0.207 120.148 119.914 0.046 0.000 3.573 145 V HA 0.339 4.461 4.120 0.003 0.000 0.270 145 V C 0.680 176.799 176.094 0.042 0.000 1.221 145 V CA 0.791 63.104 62.300 0.021 0.000 1.163 145 V CB -0.460 31.254 31.823 -0.182 0.000 0.847 145 V HN 0.775 nan 8.190 nan 0.000 0.468 146 D N 2.293 122.722 120.400 0.049 0.000 2.517 146 D HA 0.157 4.799 4.640 0.003 0.000 0.220 146 D C 0.266 176.600 176.300 0.056 0.000 1.158 146 D CA 0.264 54.318 54.000 0.091 0.000 0.992 146 D CB 0.194 41.051 40.800 0.095 0.000 1.058 146 D HN 0.446 nan 8.370 nan 0.000 0.516 147 S N 1.346 117.088 115.700 0.071 0.000 2.571 147 S HA -0.062 4.410 4.470 0.003 0.000 0.298 147 S C 1.886 176.504 174.600 0.030 0.000 1.280 147 S CA -0.597 57.635 58.200 0.055 0.000 1.052 147 S CB 1.448 64.699 63.200 0.086 0.000 0.799 147 S HN 0.334 nan 8.310 nan 0.000 0.501 148 V N 2.589 122.513 119.914 0.016 0.000 2.667 148 V HA 0.019 4.140 4.120 0.003 0.000 0.252 148 V C 1.002 177.106 176.094 0.017 0.000 1.065 148 V CA 1.517 63.822 62.300 0.009 0.000 1.083 148 V CB -0.547 31.276 31.823 0.001 0.000 0.692 148 V HN 0.795 nan 8.190 nan 0.000 0.468 149 K N 0.001 120.417 120.400 0.027 0.000 2.557 149 K HA 0.447 4.769 4.320 0.003 0.000 0.261 149 K C -1.058 175.569 176.600 0.045 0.000 0.932 149 K CA -0.219 56.087 56.287 0.030 0.000 0.829 149 K CB 2.314 34.831 32.500 0.029 0.000 1.358 149 K HN 0.223 nan 8.250 nan 0.000 0.430 150 T N -1.145 113.437 114.554 0.047 0.000 2.883 150 T HA 0.658 5.010 4.350 0.003 0.000 0.296 150 T C -1.356 173.393 174.700 0.081 0.000 1.117 150 T CA -0.783 61.366 62.100 0.081 0.000 1.006 150 T CB 1.781 70.688 68.868 0.066 0.000 1.191 150 T HN 0.314 nan 8.240 nan 0.000 0.508 151 V N 1.767 121.757 119.914 0.126 0.000 2.760 151 V HA 0.640 4.762 4.120 0.003 0.000 0.309 151 V C -2.870 173.352 176.094 0.213 0.000 1.077 151 V CA -2.440 59.938 62.300 0.131 0.000 0.910 151 V CB 2.211 34.098 31.823 0.107 0.000 1.008 151 V HN 0.885 nan 8.190 nan 0.000 0.424 152 P HA 0.197 nan 4.420 nan 0.000 0.266 152 P C -1.513 176.003 177.300 0.360 0.000 1.195 152 P CA 0.517 63.761 63.100 0.241 0.000 0.768 152 P CB 0.286 32.078 31.700 0.153 0.000 0.838 153 W N 2.979 124.369 121.300 0.149 0.000 2.961 153 W HA 0.535 5.199 4.660 0.007 0.000 0.368 153 W C -1.825 174.776 176.519 0.137 0.000 1.213 153 W CA -0.462 56.973 57.345 0.150 0.000 1.173 153 W CB 1.280 30.851 29.460 0.186 0.000 1.487 153 W HN 0.214 nan 8.180 nan 0.000 0.585 154 N N 1.661 119.865 118.700 -0.827 0.000 2.549 154 N HA 0.290 5.031 4.740 0.003 0.000 0.290 154 N C -1.948 172.831 175.510 -1.219 0.000 1.122 154 N CA -0.271 52.345 53.050 -0.723 0.000 0.885 154 N CB 1.962 40.246 38.487 -0.338 0.000 1.455 154 N HN 0.345 nan 8.380 nan 0.000 0.521 155 S N 2.817 117.917 115.700 -1.001 0.000 2.448 155 S HA 0.367 4.839 4.470 0.003 0.000 0.279 155 S C -0.483 173.931 174.600 -0.309 0.000 1.195 155 S CA -0.408 57.348 58.200 -0.740 0.000 1.051 155 S CB -0.052 62.978 63.200 -0.284 0.000 0.948 155 S HN 0.336 nan 8.310 nan 0.000 0.493 156 V N 5.578 125.369 119.914 -0.205 0.000 2.370 156 V HA 0.330 4.452 4.120 0.003 0.000 0.279 156 V C 0.647 176.721 176.094 -0.032 0.000 1.029 156 V CA -0.724 61.516 62.300 -0.101 0.000 0.870 156 V CB 1.332 33.104 31.823 -0.084 0.000 0.984 156 V HN 0.928 nan 8.190 nan 0.000 0.451 157 S N 4.251 119.937 115.700 -0.023 0.000 2.544 157 S HA 0.360 4.832 4.470 0.003 0.000 0.290 157 S C 1.410 176.011 174.600 0.002 0.000 1.276 157 S CA 0.879 59.077 58.200 -0.003 0.000 1.075 157 S CB -0.082 63.115 63.200 -0.005 0.000 0.849 157 S HN 1.870 nan 8.310 nan 0.000 0.494 158 G N 2.927 111.734 108.800 0.013 0.000 2.179 158 G HA2 -0.166 3.796 3.960 0.003 0.000 0.260 158 G HA3 -0.166 3.796 3.960 0.003 0.000 0.260 158 G C 0.228 175.133 174.900 0.009 0.000 0.977 158 G CA 0.177 45.284 45.100 0.011 0.000 0.641 158 G HN 1.443 nan 8.290 nan 0.000 0.533 159 A N -0.040 122.785 122.820 0.009 0.000 2.331 159 A HA 0.734 5.056 4.320 0.003 0.000 0.283 159 A C 0.459 178.032 177.584 -0.017 0.000 1.142 159 A CA 0.014 52.049 52.037 -0.003 0.000 0.812 159 A CB 1.289 20.284 19.000 -0.008 0.000 1.074 159 A HN 1.080 nan 8.150 nan 0.000 0.497 160 V N 3.200 123.089 119.914 -0.042 0.000 2.498 160 V HA 0.299 4.421 4.120 0.003 0.000 0.279 160 V C 0.042 176.033 176.094 -0.172 0.000 1.048 160 V CA -0.177 62.066 62.300 -0.094 0.000 0.967 160 V CB 1.166 32.953 31.823 -0.060 0.000 0.988 160 V HN 0.591 nan 8.190 nan 0.000 0.473 161 V N 5.671 125.347 119.914 -0.396 0.000 2.459 161 V HA 0.446 4.568 4.120 0.003 0.000 0.295 161 V C -0.019 175.771 176.094 -0.506 0.000 1.029 161 V CA -0.981 61.014 62.300 -0.509 0.000 0.874 161 V CB 1.726 32.977 31.823 -0.954 0.000 0.985 161 V HN 0.798 nan 8.190 nan 0.000 0.438 162 K N 3.455 123.685 120.400 -0.283 0.000 2.235 162 K HA 0.749 5.071 4.320 0.003 0.000 0.266 162 K C -1.248 175.197 176.600 -0.257 0.000 0.980 162 K CA -0.537 55.611 56.287 -0.233 0.000 0.849 162 K CB 2.180 34.601 32.500 -0.131 0.000 1.098 162 K HN 0.459 nan 8.250 nan 0.000 0.445 163 V N 2.037 121.701 119.914 -0.417 0.000 2.680 163 V HA 0.429 4.550 4.120 0.003 0.000 0.309 163 V C -0.385 175.401 176.094 -0.513 0.000 1.052 163 V CA -0.723 61.288 62.300 -0.482 0.000 0.908 163 V CB 2.170 33.553 31.823 -0.733 0.000 1.001 163 V HN 0.761 nan 8.190 nan 0.000 0.431 164 T N 3.264 117.660 114.554 -0.263 0.000 2.879 164 T HA 0.653 5.004 4.350 0.003 0.000 0.290 164 T C -0.834 173.826 174.700 -0.066 0.000 0.993 164 T CA -0.400 61.602 62.100 -0.163 0.000 0.975 164 T CB 1.682 70.495 68.868 -0.092 0.000 0.981 164 T HN 0.391 nan 8.240 nan 0.000 0.439 165 V N 4.629 124.541 119.914 -0.005 0.000 2.588 165 V HA 0.595 4.717 4.120 0.003 0.000 0.304 165 V C -0.565 175.573 176.094 0.073 0.000 1.042 165 V CA -0.821 61.541 62.300 0.105 0.000 0.877 165 V CB 1.842 33.832 31.823 0.278 0.000 0.996 165 V HN 0.808 nan 8.190 nan 0.000 0.425 166 I N 4.440 125.011 120.570 0.000 0.000 2.436 166 I HA 0.431 4.603 4.170 0.003 0.000 0.289 166 I C -1.489 174.512 176.117 -0.194 0.000 1.010 166 I CA -0.744 60.492 61.300 -0.106 0.000 1.098 166 I CB 1.968 39.912 38.000 -0.092 0.000 1.266 166 I HN 0.634 nan 8.210 nan 0.000 0.434 167 Y N 5.421 125.376 120.300 -0.576 0.000 2.328 167 Y HA 0.352 4.904 4.550 0.003 0.000 0.333 167 Y C -0.657 175.038 175.900 -0.343 0.000 0.958 167 Y CA -0.893 56.852 58.100 -0.592 0.000 1.167 167 Y CB 1.260 38.988 38.460 -1.219 0.000 1.151 167 Y HN 0.521 nan 8.280 nan 0.000 0.470 168 D N 3.179 123.140 120.400 -0.732 0.000 2.412 168 D HA 0.155 4.797 4.640 0.003 0.000 0.224 168 D C 0.874 176.820 176.300 -0.590 0.000 1.093 168 D CA 0.107 53.819 54.000 -0.480 0.000 0.850 168 D CB 1.233 41.846 40.800 -0.313 0.000 1.046 168 D HN 0.558 nan 8.370 nan 0.000 0.507 169 S N 2.260 117.776 115.700 -0.306 0.000 2.383 169 S HA -0.267 4.205 4.470 0.003 0.000 0.229 169 S C 1.944 176.482 174.600 -0.104 0.000 1.030 169 S CA 1.420 59.552 58.200 -0.114 0.000 1.002 169 S CB -0.664 62.590 63.200 0.090 0.000 0.829 169 S HN 0.496 nan 8.310 nan 0.000 0.467 170 S N 2.484 118.121 115.700 -0.105 0.000 2.348 170 S HA -0.154 4.317 4.470 0.003 0.000 0.221 170 S C 2.095 176.639 174.600 -0.092 0.000 1.033 170 S CA 1.659 59.815 58.200 -0.074 0.000 1.010 170 S CB -1.770 61.392 63.200 -0.063 0.000 0.891 170 S HN 0.858 nan 8.310 nan 0.000 0.442 171 T N -1.565 112.905 114.554 -0.140 0.000 3.107 171 T HA 0.325 4.677 4.350 0.003 0.000 0.249 171 T C 0.473 175.079 174.700 -0.156 0.000 1.096 171 T CA 0.130 62.153 62.100 -0.128 0.000 1.012 171 T CB -0.662 68.131 68.868 -0.125 0.000 0.977 171 T HN 0.505 nan 8.240 nan 0.000 0.527 172 K N 1.043 121.295 120.400 -0.246 0.000 3.069 172 K HA -0.130 4.192 4.320 0.003 0.000 0.267 172 K C -0.593 175.858 176.600 -0.249 0.000 1.082 172 K CA 0.734 56.881 56.287 -0.233 0.000 0.782 172 K CB -2.382 30.117 32.500 -0.001 0.000 1.230 172 K HN 0.455 nan 8.250 nan 0.000 0.488 173 T N 1.091 115.408 114.554 -0.395 0.000 2.799 173 T HA 0.443 4.795 4.350 0.003 0.000 0.286 173 T C -0.371 174.196 174.700 -0.221 0.000 0.973 173 T CA -0.664 61.305 62.100 -0.218 0.000 1.035 173 T CB 1.199 69.967 68.868 -0.166 0.000 0.932 173 T HN 0.197 nan 8.240 nan 0.000 0.469 174 L N 4.498 125.742 121.223 0.035 0.000 2.294 174 L HA 0.586 4.928 4.340 0.003 0.000 0.283 174 L C -0.023 176.898 176.870 0.084 0.000 1.015 174 L CA -0.204 54.734 54.840 0.162 0.000 0.831 174 L CB 0.907 43.150 42.059 0.306 0.000 1.217 174 L HN 0.671 nan 8.230 nan 0.000 0.420 175 S N 4.248 119.974 115.700 0.043 0.000 2.472 175 S HA 0.892 5.364 4.470 0.003 0.000 0.303 175 S C -0.740 173.897 174.600 0.062 0.000 1.099 175 S CA -0.683 57.539 58.200 0.036 0.000 1.077 175 S CB 1.820 65.017 63.200 -0.005 0.000 1.031 175 S HN 0.379 nan 8.310 nan 0.000 0.487 176 V N 1.740 121.695 119.914 0.068 0.000 2.540 176 V HA 0.851 4.973 4.120 0.003 0.000 0.302 176 V C -0.020 176.106 176.094 0.052 0.000 1.035 176 V CA -0.717 61.632 62.300 0.082 0.000 0.873 176 V CB 1.446 33.338 31.823 0.115 0.000 0.992 176 V HN 1.224 nan 8.190 nan 0.000 0.428 177 A N 4.295 127.136 122.820 0.035 0.000 2.311 177 A HA 0.831 5.152 4.320 0.003 0.000 0.306 177 A C -0.882 176.714 177.584 0.020 0.000 1.189 177 A CA -0.505 51.546 52.037 0.024 0.000 0.791 177 A CB 1.330 20.331 19.000 0.002 0.000 1.172 177 A HN 0.690 nan 8.150 nan 0.000 0.481 178 V N 2.512 122.457 119.914 0.052 0.000 2.384 178 V HA 0.462 4.584 4.120 0.003 0.000 0.287 178 V C 0.125 176.266 176.094 0.078 0.000 1.020 178 V CA -0.320 62.017 62.300 0.062 0.000 0.850 178 V CB 1.633 33.510 31.823 0.090 0.000 0.987 178 V HN 0.847 nan 8.190 nan 0.000 0.436 179 T N 4.872 119.446 114.554 0.034 0.000 2.781 179 T HA 0.340 4.692 4.350 0.003 0.000 0.305 179 T C 0.121 174.862 174.700 0.069 0.000 1.001 179 T CA -0.376 61.750 62.100 0.044 0.000 0.950 179 T CB 0.189 69.055 68.868 -0.004 0.000 0.955 179 T HN 0.675 nan 8.240 nan 0.000 0.471 180 N N 1.704 120.486 118.700 0.136 0.000 2.424 180 N HA 0.131 4.873 4.740 0.003 0.000 0.257 180 N C 1.175 176.718 175.510 0.056 0.000 1.250 180 N CA -0.475 52.660 53.050 0.142 0.000 0.946 180 N CB 0.527 39.119 38.487 0.175 0.000 1.175 180 N HN 0.533 nan 8.380 nan 0.000 0.477 181 D N 0.027 120.446 120.400 0.032 0.000 2.182 181 D HA -0.196 4.446 4.640 0.003 0.000 0.201 181 D C 1.028 177.334 176.300 0.009 0.000 0.986 181 D CA 1.350 55.354 54.000 0.007 0.000 0.847 181 D CB -0.180 40.618 40.800 -0.004 0.000 0.942 181 D HN 0.747 nan 8.370 nan 0.000 0.467 182 N N -1.840 116.869 118.700 0.016 0.000 2.550 182 N HA -0.006 4.736 4.740 0.003 0.000 0.186 182 N C 1.459 176.981 175.510 0.019 0.000 1.110 182 N CA 0.727 53.785 53.050 0.014 0.000 0.912 182 N CB 0.304 38.798 38.487 0.013 0.000 0.968 182 N HN 0.240 nan 8.380 nan 0.000 0.448 183 G N 0.111 108.926 108.800 0.026 0.000 2.232 183 G HA2 -0.227 3.735 3.960 0.003 0.000 0.226 183 G HA3 -0.227 3.735 3.960 0.003 0.000 0.226 183 G C -0.495 174.427 174.900 0.036 0.000 0.996 183 G CA 0.090 45.204 45.100 0.025 0.000 0.626 183 G HN 0.413 nan 8.290 nan 0.000 0.509 184 D N 1.131 121.561 120.400 0.049 0.000 2.357 184 D HA 0.547 5.189 4.640 0.003 0.000 0.242 184 D C 1.119 177.469 176.300 0.084 0.000 1.153 184 D CA 0.567 54.605 54.000 0.063 0.000 0.918 184 D CB 1.229 42.072 40.800 0.071 0.000 1.181 184 D HN 0.814 nan 8.370 nan 0.000 0.435 185 I N -2.676 117.943 120.570 0.082 0.000 2.603 185 I HA 0.554 4.726 4.170 0.003 0.000 0.300 185 I C -0.579 175.606 176.117 0.113 0.000 1.017 185 I CA -0.595 60.759 61.300 0.090 0.000 1.098 185 I CB 2.292 40.326 38.000 0.056 0.000 1.279 185 I HN -0.046 nan 8.210 nan 0.000 0.437 186 T N 3.028 117.661 114.554 0.131 0.000 2.848 186 T HA 0.583 4.934 4.350 0.003 0.000 0.285 186 T C -0.171 174.582 174.700 0.088 0.000 0.995 186 T CA -0.525 61.658 62.100 0.138 0.000 0.970 186 T CB 1.666 70.665 68.868 0.219 0.000 0.976 186 T HN 0.912 nan 8.240 nan 0.000 0.441 187 T N 0.677 115.274 114.554 0.072 0.000 2.924 187 T HA 0.866 5.218 4.350 0.003 0.000 0.291 187 T C -0.690 174.038 174.700 0.047 0.000 1.045 187 T CA -0.932 61.199 62.100 0.051 0.000 1.015 187 T CB 1.655 70.546 68.868 0.039 0.000 1.103 187 T HN 0.670 nan 8.240 nan 0.000 0.496 188 I N 0.605 121.199 120.570 0.040 0.000 2.731 188 I HA 0.625 4.797 4.170 0.003 0.000 0.289 188 I C -1.603 174.538 176.117 0.039 0.000 1.399 188 I CA -0.750 60.572 61.300 0.037 0.000 1.048 188 I CB 1.434 39.453 38.000 0.031 0.000 1.345 188 I HN 1.177 nan 8.210 nan 0.000 0.425 189 A N 5.382 128.222 122.820 0.034 0.000 2.423 189 A HA 0.932 5.254 4.320 0.003 0.000 0.304 189 A C -1.273 176.332 177.584 0.034 0.000 1.104 189 A CA -0.454 51.602 52.037 0.032 0.000 0.757 189 A CB 2.061 21.069 19.000 0.014 0.000 1.313 189 A HN 0.633 nan 8.150 nan 0.000 0.423 190 Q N 0.226 120.051 119.800 0.041 0.000 2.443 190 Q HA 0.444 4.786 4.340 0.003 0.000 0.258 190 Q C -2.110 173.920 176.000 0.050 0.000 0.967 190 Q CA -0.355 55.473 55.803 0.042 0.000 0.951 190 Q CB 1.785 30.555 28.738 0.052 0.000 1.459 190 Q HN 0.725 nan 8.270 nan 0.000 0.415 191 V N 3.977 123.909 119.914 0.030 0.000 2.455 191 V HA 0.539 4.661 4.120 0.003 0.000 0.273 191 V C -0.474 175.657 176.094 0.062 0.000 1.045 191 V CA -0.164 62.155 62.300 0.031 0.000 0.976 191 V CB 1.068 32.892 31.823 0.003 0.000 0.993 191 V HN 0.602 nan 8.190 nan 0.000 0.475 192 V N 4.176 124.166 119.914 0.127 0.000 2.524 192 V HA 0.307 4.428 4.120 0.003 0.000 0.297 192 V C -0.380 175.820 176.094 0.177 0.000 1.035 192 V CA -0.769 61.608 62.300 0.129 0.000 0.867 192 V CB 1.951 33.859 31.823 0.141 0.000 1.004 192 V HN 0.822 nan 8.190 nan 0.000 0.426 193 D N 4.377 124.824 120.400 0.079 0.000 2.402 193 D HA 0.240 4.882 4.640 0.003 0.000 0.235 193 D C 1.140 177.437 176.300 -0.005 0.000 1.226 193 D CA 0.032 54.062 54.000 0.050 0.000 0.918 193 D CB 1.101 41.887 40.800 -0.024 0.000 1.043 193 D HN 0.491 nan 8.370 nan 0.000 0.506 194 L N 3.312 124.548 121.223 0.023 0.000 2.079 194 L HA -0.168 4.173 4.340 0.003 0.000 0.210 194 L C 2.449 179.215 176.870 -0.173 0.000 1.081 194 L CA 0.982 55.785 54.840 -0.063 0.000 0.752 194 L CB -0.280 41.725 42.059 -0.090 0.000 0.896 194 L HN 0.372 nan 8.230 nan 0.000 0.433 195 K N 0.576 120.749 120.400 -0.378 0.000 2.209 195 K HA -0.157 4.165 4.320 0.003 0.000 0.204 195 K C 1.912 178.080 176.600 -0.719 0.000 1.048 195 K CA 1.295 56.958 56.287 -1.040 0.000 0.940 195 K CB 0.029 31.948 32.500 -0.969 0.000 0.729 195 K HN 0.291 nan 8.250 nan 0.000 0.451 196 A N 0.293 122.909 122.820 -0.339 0.000 2.147 196 A HA 0.054 4.376 4.320 0.003 0.000 0.211 196 A C 1.489 179.023 177.584 -0.083 0.000 1.160 196 A CA 0.466 52.387 52.037 -0.194 0.000 0.781 196 A CB 0.152 19.073 19.000 -0.132 0.000 0.842 196 A HN 0.098 nan 8.150 nan 0.000 0.475 197 K N -0.985 119.385 120.400 -0.050 0.000 2.365 197 K HA 0.414 4.735 4.320 0.003 0.000 0.195 197 K C 0.061 176.763 176.600 0.170 0.000 1.079 197 K CA 0.363 56.670 56.287 0.033 0.000 0.979 197 K CB 0.268 32.767 32.500 -0.002 0.000 0.929 197 K HN 0.410 nan 8.250 nan 0.000 0.523 198 L N 1.848 123.158 121.223 0.145 0.000 2.309 198 L HA 0.436 4.777 4.340 0.003 0.000 0.261 198 L C -2.397 174.713 176.870 0.400 0.000 1.021 198 L CA -2.261 52.700 54.840 0.202 0.000 0.823 198 L CB 2.276 44.374 42.059 0.066 0.000 1.366 198 L HN -0.152 nan 8.230 nan 0.000 0.423 199 P HA 0.146 nan 4.420 nan 0.000 0.277 199 P C -0.262 177.145 177.300 0.179 0.000 1.271 199 P CA -0.331 62.948 63.100 0.299 0.000 0.795 199 P CB 0.795 32.554 31.700 0.099 0.000 1.101 200 E N -0.221 119.738 120.200 -0.402 0.000 2.110 200 E HA -0.139 4.212 4.350 0.003 0.000 0.193 200 E C 0.446 176.859 176.600 -0.311 0.000 0.988 200 E CA 1.152 57.024 56.400 -0.881 0.000 0.804 200 E CB -0.126 29.011 29.700 -0.938 0.000 0.745 200 E HN 0.346 nan 8.360 nan 0.000 0.458 201 R N 0.800 121.195 120.500 -0.175 0.000 2.338 201 R HA 0.342 4.684 4.340 0.003 0.000 0.317 201 R C -0.550 175.704 176.300 -0.077 0.000 0.968 201 R CA -0.440 55.605 56.100 -0.091 0.000 0.849 201 R CB 1.785 32.034 30.300 -0.085 0.000 1.128 201 R HN -0.049 nan 8.270 nan 0.000 0.448 202 V N -1.270 118.598 119.914 -0.078 0.000 3.167 202 V HA 0.654 4.776 4.120 0.003 0.000 0.310 202 V C -0.995 174.986 176.094 -0.189 0.000 1.207 202 V CA -1.145 61.051 62.300 -0.173 0.000 1.059 202 V CB 2.519 34.172 31.823 -0.282 0.000 1.079 202 V HN 0.591 nan 8.190 nan 0.000 0.446 203 K N 0.664 120.878 120.400 -0.310 0.000 2.371 203 K HA 0.685 5.007 4.320 0.003 0.000 0.251 203 K C -1.915 174.367 176.600 -0.531 0.000 0.934 203 K CA -0.324 55.810 56.287 -0.254 0.000 0.798 203 K CB 2.435 34.827 32.500 -0.181 0.000 1.204 203 K HN 0.594 nan 8.250 nan 0.000 0.427 204 F N 0.163 119.942 119.950 -0.284 0.000 2.458 204 F HA 0.677 5.205 4.527 0.003 0.000 0.330 204 F C 0.899 176.420 175.800 -0.467 0.000 1.082 204 F CA -0.061 57.682 58.000 -0.429 0.000 0.995 204 F CB 2.228 41.151 39.000 -0.128 0.000 1.170 204 F HN 0.667 nan 8.300 nan 0.000 0.478 205 G N 0.903 109.185 108.800 -0.863 0.000 2.441 205 G HA2 0.538 4.500 3.960 0.003 0.000 0.294 205 G HA3 0.538 4.500 3.960 0.003 0.000 0.294 205 G C -2.250 172.082 174.900 -0.947 0.000 1.393 205 G CA -0.819 43.782 45.100 -0.831 0.000 0.796 205 G HN 0.298 nan 8.290 nan 0.000 0.494 206 F N 0.022 119.858 119.950 -0.189 0.000 2.561 206 F HA 0.846 5.374 4.527 0.003 0.000 0.321 206 F C 0.579 176.452 175.800 0.122 0.000 1.065 206 F CA -0.790 57.191 58.000 -0.031 0.000 0.934 206 F CB 2.719 41.560 39.000 -0.265 0.000 1.215 206 F HN 0.517 nan 8.300 nan 0.000 0.471 207 S N 1.015 116.827 115.700 0.186 0.000 2.546 207 S HA 0.917 5.389 4.470 0.003 0.000 0.274 207 S C -1.404 173.092 174.600 -0.173 0.000 1.121 207 S CA -0.326 57.833 58.200 -0.067 0.000 0.887 207 S CB 1.419 64.400 63.200 -0.364 0.000 1.094 207 S HN 1.023 nan 8.310 nan 0.000 0.474 208 A N 1.997 124.663 122.820 -0.257 0.000 2.566 208 A HA 0.973 5.295 4.320 0.003 0.000 0.292 208 A C -0.571 176.773 177.584 -0.399 0.000 1.112 208 A CA -0.335 51.433 52.037 -0.447 0.000 0.707 208 A CB 1.544 20.126 19.000 -0.697 0.000 1.302 208 A HN 1.748 nan 8.150 nan 0.000 0.409 209 S N -0.821 114.621 115.700 -0.429 0.000 2.615 209 S HA 0.918 5.390 4.470 0.003 0.000 0.269 209 S C -0.224 174.295 174.600 -0.135 0.000 1.161 209 S CA -0.119 57.939 58.200 -0.236 0.000 0.817 209 S CB 1.120 64.212 63.200 -0.179 0.000 1.131 209 S HN 2.318 nan 8.310 nan 0.000 0.467 210 G N 0.028 108.780 108.800 -0.080 0.000 2.866 210 G HA2 0.792 4.754 3.960 0.003 0.000 0.289 210 G HA3 0.792 4.754 3.960 0.003 0.000 0.289 210 G C -0.598 174.258 174.900 -0.072 0.000 1.396 210 G CA -0.166 44.907 45.100 -0.046 0.000 0.848 210 G HN 1.607 nan 8.290 nan 0.000 0.515 211 S N -1.501 114.150 115.700 -0.081 0.000 2.921 211 S HA 0.514 4.986 4.470 0.003 0.000 0.315 211 S C 1.293 175.857 174.600 -0.060 0.000 1.087 211 S CA -0.195 57.961 58.200 -0.073 0.000 0.877 211 S CB 0.896 64.040 63.200 -0.094 0.000 1.340 211 S HN 0.791 nan 8.310 nan 0.000 0.622 212 L N 0.447 121.653 121.223 -0.028 0.000 2.005 212 L HA 0.228 4.570 4.340 0.003 0.000 0.207 212 L C 2.093 179.016 176.870 0.087 0.000 1.072 212 L CA 1.996 56.845 54.840 0.015 0.000 0.744 212 L CB -0.950 41.124 42.059 0.025 0.000 0.895 212 L HN 0.906 nan 8.230 nan 0.000 0.433 213 G N -1.395 107.452 108.800 0.079 0.000 2.887 213 G HA2 0.127 4.088 3.960 0.003 0.000 0.211 213 G HA3 0.127 4.088 3.960 0.003 0.000 0.211 213 G C 0.665 175.661 174.900 0.161 0.000 1.152 213 G CA 0.371 45.577 45.100 0.176 0.000 0.769 213 G HN 0.467 nan 8.290 nan 0.000 0.541 214 G N 0.563 109.368 108.800 0.008 0.000 2.428 214 G HA2 0.620 4.581 3.960 0.003 0.000 0.320 214 G HA3 0.620 4.581 3.960 0.003 0.000 0.320 214 G C -0.458 174.406 174.900 -0.060 0.000 1.098 214 G CA -0.643 44.436 45.100 -0.034 0.000 0.984 214 G HN 0.253 nan 8.290 nan 0.000 0.444 215 R N 1.438 121.900 120.500 -0.063 0.000 2.668 215 R HA 0.610 4.952 4.340 0.003 0.000 0.272 215 R C -0.790 175.459 176.300 -0.086 0.000 1.019 215 R CA -0.896 55.117 56.100 -0.145 0.000 0.894 215 R CB 2.437 32.463 30.300 -0.457 0.000 1.228 215 R HN 0.771 nan 8.270 nan 0.000 0.460 216 Q N 1.198 120.931 119.800 -0.111 0.000 2.756 216 Q HA 0.419 4.760 4.340 0.003 0.000 0.295 216 Q C -1.348 174.482 176.000 -0.284 0.000 0.903 216 Q CA -0.952 54.741 55.803 -0.183 0.000 0.768 216 Q CB 1.181 29.786 28.738 -0.223 0.000 1.472 216 Q HN 0.492 nan 8.270 nan 0.000 0.416 217 I N 1.854 122.278 120.570 -0.242 0.000 2.416 217 I HA 0.241 4.413 4.170 0.003 0.000 0.288 217 I C -0.789 175.155 176.117 -0.287 0.000 1.051 217 I CA -0.377 60.816 61.300 -0.177 0.000 1.375 217 I CB 0.416 38.368 38.000 -0.079 0.000 1.407 217 I HN 0.521 nan 8.210 nan 0.000 0.516 218 H N 6.707 125.765 119.070 -0.021 0.000 2.685 218 H HA 0.546 5.104 4.556 0.003 0.000 0.307 218 H C -0.894 174.410 175.328 -0.040 0.000 1.017 218 H CA -0.431 55.601 56.048 -0.026 0.000 1.237 218 H CB 0.937 30.661 29.762 -0.062 0.000 1.409 218 H HN 0.375 nan 8.280 nan 0.000 0.488 219 L N 4.117 125.393 121.223 0.089 0.000 2.341 219 L HA 0.448 4.790 4.340 0.003 0.000 0.278 219 L C -0.570 176.315 176.870 0.025 0.000 1.005 219 L CA -0.880 53.983 54.840 0.038 0.000 0.818 219 L CB 1.807 43.895 42.059 0.048 0.000 1.259 219 L HN 0.505 nan 8.230 nan 0.000 0.418 220 I N 2.956 123.474 120.570 -0.087 0.000 2.339 220 I HA 0.317 4.488 4.170 0.003 0.000 0.290 220 I C 0.829 176.978 176.117 0.054 0.000 0.994 220 I CA -0.094 61.107 61.300 -0.165 0.000 1.191 220 I CB 1.628 39.326 38.000 -0.503 0.000 1.343 220 I HN 0.729 nan 8.210 nan 0.000 0.458 221 R N 3.084 123.679 120.500 0.158 0.000 2.175 221 R HA 0.143 4.484 4.340 0.003 0.000 0.202 221 R C 0.212 176.727 176.300 0.358 0.000 1.018 221 R CA 0.332 56.577 56.100 0.241 0.000 1.029 221 R CB 0.398 30.782 30.300 0.139 0.000 0.959 221 R HN 0.781 nan 8.270 nan 0.000 0.480 222 S N -1.546 114.390 115.700 0.394 0.000 2.587 222 S HA 0.490 4.962 4.470 0.003 0.000 0.269 222 S C -2.176 172.813 174.600 0.649 0.000 1.154 222 S CA -1.015 57.438 58.200 0.422 0.000 0.824 222 S CB 1.933 65.287 63.200 0.258 0.000 1.118 222 S HN 0.245 nan 8.310 nan 0.000 0.462 223 W N 2.149 123.720 121.300 0.452 0.000 3.775 223 W HA 0.625 5.287 4.660 0.003 0.000 0.315 223 W C -1.436 175.379 176.519 0.493 0.000 1.169 223 W CA -0.309 57.392 57.345 0.593 0.000 1.266 223 W CB 1.382 31.348 29.460 0.843 0.000 1.269 223 W HN 1.250 nan 8.180 nan 0.000 0.471 224 S N 4.849 120.792 115.700 0.405 0.000 2.513 224 S HA 0.901 5.373 4.470 0.003 0.000 0.299 224 S C -1.457 173.033 174.600 -0.183 0.000 1.087 224 S CA -0.556 57.631 58.200 -0.021 0.000 1.012 224 S CB 2.615 65.817 63.200 0.003 0.000 1.044 224 S HN 0.705 nan 8.310 nan 0.000 0.485 225 F N 0.728 120.153 119.950 -0.875 0.000 2.628 225 F HA 0.698 5.226 4.527 0.003 0.000 0.309 225 F C -1.526 173.743 175.800 -0.884 0.000 1.108 225 F CA -0.075 57.361 58.000 -0.940 0.000 0.971 225 F CB 1.929 40.022 39.000 -1.512 0.000 1.279 225 F HN 0.746 nan 8.300 nan 0.000 0.441 226 T N 3.255 117.129 114.554 -1.133 0.000 3.172 226 T HA 0.568 4.920 4.350 0.003 0.000 0.320 226 T C -1.400 172.810 174.700 -0.816 0.000 1.085 226 T CA -0.791 60.861 62.100 -0.746 0.000 1.052 226 T CB 1.427 70.063 68.868 -0.387 0.000 1.107 226 T HN 0.741 nan 8.240 nan 0.000 0.458 227 S N 1.682 117.090 115.700 -0.487 0.000 2.526 227 S HA 0.865 5.337 4.470 0.003 0.000 0.293 227 S C -0.811 173.775 174.600 -0.024 0.000 1.092 227 S CA -0.739 57.348 58.200 -0.189 0.000 0.980 227 S CB 1.994 65.193 63.200 -0.003 0.000 1.048 227 S HN 0.523 nan 8.310 nan 0.000 0.483 228 T N 3.100 117.675 114.554 0.034 0.000 2.879 228 T HA 0.533 4.885 4.350 0.003 0.000 0.290 228 T C -1.355 173.398 174.700 0.088 0.000 0.993 228 T CA -0.468 61.658 62.100 0.043 0.000 0.975 228 T CB 1.171 70.044 68.868 0.009 0.000 0.981 228 T HN 0.715 nan 8.240 nan 0.000 0.439 229 L N 5.007 126.286 121.223 0.094 0.000 2.305 229 L HA 0.595 4.936 4.340 0.003 0.000 0.284 229 L C -0.767 176.152 176.870 0.081 0.000 1.013 229 L CA -0.800 54.107 54.840 0.111 0.000 0.819 229 L CB 0.572 42.708 42.059 0.128 0.000 1.227 229 L HN 0.493 nan 8.230 nan 0.000 0.417 230 I N 4.594 125.210 120.570 0.078 0.000 2.517 230 I HA 0.100 4.272 4.170 0.003 0.000 0.285 230 I C 1.084 177.238 176.117 0.061 0.000 1.106 230 I CA 0.224 61.558 61.300 0.058 0.000 1.402 230 I CB 0.685 38.715 38.000 0.051 0.000 1.399 230 I HN 0.780 nan 8.210 nan 0.000 0.535 231 T N 1.312 115.895 114.554 0.048 0.000 3.284 231 T HA 0.274 4.625 4.350 0.003 0.000 0.249 231 T C 0.442 175.165 174.700 0.038 0.000 0.944 231 T CA -0.433 61.694 62.100 0.045 0.000 0.919 231 T CB -0.081 68.809 68.868 0.036 0.000 1.089 231 T HN 0.734 nan 8.240 nan 0.000 0.576 232 T N 0.000 114.578 114.554 0.039 0.000 3.816 232 T HA 0.000 4.352 4.350 0.003 0.000 0.228 232 T CA 0.000 62.120 62.100 0.033 0.000 1.349 232 T CB 0.000 68.883 68.868 0.025 0.000 0.612 232 T HN 0.000 nan 8.240 nan 0.000 0.658