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 1v6m_1_D DATA FIRST_RESID 1 DATA SEQUENCE AETVSFNFNS FSEGNPAINF QGDVTVLSNG NIQLTNLNKV NSVGRVLYAM DATA SEQUENCE PVRIWSSATG NVASFLTSFS FEMKDIKDYD PADGIIFFIA PEDTQIPAGS DATA SEQUENCE IGGGTLGVSD TKGAGHFVGV EFDTYSNSEY NDPPTDHVGI DVNSVDSVKT DATA SEQUENCE VPWNSVSGAV VKVTVIYDSS TKTLSVAVTN DNGDITTIAQ VVDLKAKLPE DATA SEQUENCE RVKFGFSASG SLGGRQIHLI RSWSFTSTLI TT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.602 177.584 0.029 0.000 1.274 1 A CA 0.000 52.052 52.037 0.024 0.000 0.836 1 A CB 0.000 19.008 19.000 0.014 0.000 0.831 2 E N 1.616 121.842 120.200 0.043 0.000 2.109 2 E HA 0.599 4.949 4.350 0.000 0.000 0.278 2 E C -0.564 176.072 176.600 0.060 0.000 0.954 2 E CA -0.023 56.408 56.400 0.051 0.000 0.779 2 E CB 0.892 30.628 29.700 0.060 0.000 1.093 2 E HN 0.473 nan 8.360 nan 0.000 0.401 3 T N 2.829 117.412 114.554 0.049 0.000 2.863 3 T HA 0.425 4.775 4.350 0.000 0.000 0.285 3 T C -0.961 173.776 174.700 0.062 0.000 1.009 3 T CA -0.580 61.547 62.100 0.044 0.000 0.989 3 T CB 1.597 70.469 68.868 0.006 0.000 1.004 3 T HN 0.200 nan 8.240 nan 0.000 0.455 4 V N 3.222 123.184 119.914 0.080 0.000 2.483 4 V HA 0.746 4.866 4.120 0.000 0.000 0.297 4 V C -0.428 175.694 176.094 0.047 0.000 1.027 4 V CA -0.779 61.597 62.300 0.128 0.000 0.855 4 V CB 1.522 33.493 31.823 0.248 0.000 0.995 4 V HN 1.055 nan 8.190 nan 0.000 0.424 5 S N 5.120 120.816 115.700 -0.007 0.000 2.619 5 S HA 0.881 5.351 4.470 0.000 0.000 0.280 5 S C -1.044 173.456 174.600 -0.167 0.000 1.150 5 S CA -0.679 57.413 58.200 -0.181 0.000 0.978 5 S CB 1.669 64.755 63.200 -0.190 0.000 1.041 5 S HN 0.845 nan 8.310 nan 0.000 0.485 6 F N 0.276 120.033 119.950 -0.321 0.000 2.603 6 F HA 0.902 5.429 4.527 0.000 0.000 0.317 6 F C -0.877 174.588 175.800 -0.559 0.000 1.066 6 F CA -1.166 56.537 58.000 -0.495 0.000 0.941 6 F CB 1.413 39.997 39.000 -0.693 0.000 1.291 6 F HN 0.644 nan 8.300 nan 0.000 0.472 7 N N 1.059 119.512 118.700 -0.412 0.000 2.454 7 N HA 0.503 5.243 4.740 0.000 0.000 0.291 7 N C -2.349 172.882 175.510 -0.464 0.000 1.079 7 N CA -0.453 52.395 53.050 -0.335 0.000 0.893 7 N CB 1.175 39.540 38.487 -0.203 0.000 1.512 7 N HN 0.625 nan 8.380 nan 0.000 0.497 8 F N 2.393 122.379 119.950 0.060 0.000 2.403 8 F HA 0.437 4.964 4.527 -0.000 0.000 0.355 8 F C 1.188 176.890 175.800 -0.162 0.000 1.119 8 F CA -0.881 57.027 58.000 -0.154 0.000 1.007 8 F CB 1.580 40.303 39.000 -0.461 0.000 1.194 8 F HN 0.453 nan 8.300 nan 0.000 0.443 9 N N 1.098 119.816 118.700 0.030 0.000 2.424 9 N HA -0.004 4.736 4.740 0.000 0.000 0.178 9 N C -0.046 175.471 175.510 0.012 0.000 1.060 9 N CA 0.386 53.459 53.050 0.037 0.000 0.901 9 N CB 0.488 38.995 38.487 0.032 0.000 0.979 9 N HN 0.595 nan 8.380 nan 0.000 0.451 10 S N -1.085 114.554 115.700 -0.101 0.000 2.578 10 S HA 0.608 5.078 4.470 0.000 0.000 0.272 10 S C -1.103 173.339 174.600 -0.264 0.000 1.145 10 S CA -0.903 57.260 58.200 -0.061 0.000 0.835 10 S CB 0.926 64.162 63.200 0.060 0.000 1.104 10 S HN -0.079 nan 8.310 nan 0.000 0.458 11 F N 1.036 121.062 119.950 0.128 0.000 2.732 11 F HA 0.928 5.455 4.527 -0.000 0.000 0.394 11 F C 0.671 176.533 175.800 0.103 0.000 1.194 11 F CA 0.063 58.115 58.000 0.087 0.000 1.127 11 F CB 1.349 40.392 39.000 0.071 0.000 1.470 11 F HN 1.150 nan 8.300 nan 0.000 0.505 12 S N -1.565 114.351 115.700 0.360 0.000 2.714 12 S HA 0.225 4.695 4.470 0.000 0.000 0.297 12 S C -1.615 173.104 174.600 0.198 0.000 0.993 12 S CA -1.326 56.997 58.200 0.205 0.000 0.844 12 S CB 0.361 63.644 63.200 0.138 0.000 1.043 12 S HN 0.554 nan 8.310 nan 0.000 0.457 13 E N 0.752 120.964 120.200 0.021 0.000 2.436 13 E HA 0.417 4.767 4.350 0.000 0.000 0.262 13 E C 1.391 178.028 176.600 0.061 0.000 1.063 13 E CA 0.912 57.257 56.400 -0.092 0.000 0.944 13 E CB 0.070 29.651 29.700 -0.198 0.000 0.950 13 E HN 1.407 nan 8.360 nan 0.000 0.444 14 G N 3.191 112.053 108.800 0.104 0.000 4.677 14 G HA2 -0.372 3.588 3.960 0.000 0.000 0.215 14 G HA3 -0.372 3.588 3.960 0.000 0.000 0.215 14 G C 0.294 175.271 174.900 0.128 0.000 1.506 14 G CA 0.009 45.168 45.100 0.097 0.000 1.016 14 G HN 0.743 nan 8.290 nan 0.000 0.653 15 N N 3.440 122.222 118.700 0.136 0.000 1.960 15 N HA 0.016 4.756 4.740 0.000 0.000 0.295 15 N C -0.931 174.625 175.510 0.077 0.000 1.364 15 N CA 0.306 53.423 53.050 0.112 0.000 0.887 15 N CB 0.615 39.181 38.487 0.132 0.000 1.226 15 N HN 0.350 nan 8.380 nan 0.000 0.492 16 P HA -0.063 nan 4.420 nan 0.000 0.251 16 P C 0.226 177.475 177.300 -0.085 0.000 1.251 16 P CA 0.496 63.588 63.100 -0.013 0.000 0.763 16 P CB 0.118 31.811 31.700 -0.012 0.000 1.067 17 A N -0.221 122.556 122.820 -0.071 0.000 2.238 17 A HA 0.226 4.546 4.320 0.000 0.000 0.210 17 A C 1.091 178.515 177.584 -0.266 0.000 1.179 17 A CA 0.229 52.172 52.037 -0.158 0.000 0.827 17 A CB -0.230 18.833 19.000 0.106 0.000 0.856 17 A HN 0.208 nan 8.150 nan 0.000 0.488 18 I N 0.734 121.164 120.570 -0.234 0.000 2.497 18 I HA 0.177 4.347 4.170 0.000 0.000 0.284 18 I C -1.268 174.565 176.117 -0.474 0.000 1.060 18 I CA -0.488 60.587 61.300 -0.375 0.000 1.071 18 I CB 1.729 39.436 38.000 -0.488 0.000 1.216 18 I HN 0.116 nan 8.210 nan 0.000 0.442 19 N N 5.885 124.365 118.700 -0.368 0.000 2.458 19 N HA 0.450 5.190 4.740 0.000 0.000 0.270 19 N C -1.051 174.256 175.510 -0.339 0.000 1.102 19 N CA -0.370 52.536 53.050 -0.240 0.000 0.967 19 N CB 0.967 39.369 38.487 -0.141 0.000 1.078 19 N HN 0.274 nan 8.380 nan 0.000 0.471 20 F N 1.095 121.017 119.950 -0.045 0.000 2.403 20 F HA 0.395 4.922 4.527 0.000 0.000 0.326 20 F C 0.567 176.344 175.800 -0.038 0.000 1.081 20 F CA -0.454 57.518 58.000 -0.046 0.000 1.041 20 F CB 1.162 40.133 39.000 -0.049 0.000 1.234 20 F HN 0.219 nan 8.300 nan 0.000 0.503 21 Q N 0.503 120.394 119.800 0.153 0.000 2.295 21 Q HA 0.523 4.863 4.340 0.000 0.000 0.268 21 Q C -0.095 175.933 176.000 0.047 0.000 1.010 21 Q CA -0.472 55.373 55.803 0.069 0.000 0.856 21 Q CB 2.596 31.351 28.738 0.028 0.000 1.349 21 Q HN 0.977 nan 8.270 nan 0.000 0.412 22 G N 2.094 110.907 108.800 0.021 0.000 2.542 22 G HA2 -0.242 3.719 3.960 0.000 0.000 0.235 22 G HA3 -0.242 3.719 3.960 0.000 0.000 0.235 22 G C -0.545 174.352 174.900 -0.005 0.000 1.286 22 G CA -0.163 44.936 45.100 -0.002 0.000 0.904 22 G HN 0.701 nan 8.290 nan 0.000 0.577 23 D N 0.856 121.245 120.400 -0.019 0.000 2.494 23 D HA 0.283 4.923 4.640 0.000 0.000 0.249 23 D C 1.152 177.437 176.300 -0.025 0.000 1.223 23 D CA 0.301 54.285 54.000 -0.027 0.000 0.865 23 D CB -0.135 40.646 40.800 -0.032 0.000 0.974 23 D HN 0.442 nan 8.370 nan 0.000 0.491 24 V N 0.760 120.670 119.914 -0.006 0.000 2.775 24 V HA 0.366 4.486 4.120 0.000 0.000 0.299 24 V C 0.972 177.020 176.094 -0.077 0.000 1.062 24 V CA -0.062 62.241 62.300 0.006 0.000 1.063 24 V CB 1.473 33.383 31.823 0.146 0.000 0.994 24 V HN 0.353 nan 8.190 nan 0.000 0.483 25 T N 0.897 115.401 114.554 -0.083 0.000 2.843 25 T HA 0.686 5.036 4.350 0.000 0.000 0.302 25 T C -1.264 173.375 174.700 -0.101 0.000 1.232 25 T CA -0.694 61.328 62.100 -0.130 0.000 1.009 25 T CB 1.802 70.621 68.868 -0.082 0.000 1.254 25 T HN 0.319 nan 8.240 nan 0.000 0.504 26 V N 2.789 122.639 119.914 -0.107 0.000 2.378 26 V HA 0.443 4.563 4.120 0.000 0.000 0.288 26 V C 0.384 176.474 176.094 -0.006 0.000 1.016 26 V CA -0.933 61.348 62.300 -0.032 0.000 0.840 26 V CB 1.059 32.867 31.823 -0.024 0.000 0.994 26 V HN 0.861 nan 8.190 nan 0.000 0.431 27 L N 3.081 124.316 121.223 0.021 0.000 2.468 27 L HA 0.170 4.510 4.340 0.000 0.000 0.253 27 L C 2.065 178.956 176.870 0.035 0.000 1.237 27 L CA 0.312 55.166 54.840 0.023 0.000 0.823 27 L CB 0.468 42.545 42.059 0.031 0.000 1.124 27 L HN 0.846 nan 8.230 nan 0.000 0.504 28 S N -0.348 115.369 115.700 0.028 0.000 2.399 28 S HA -0.203 4.267 4.470 0.000 0.000 0.231 28 S C 1.119 175.747 174.600 0.046 0.000 1.022 28 S CA 1.399 59.617 58.200 0.031 0.000 0.983 28 S CB -0.890 62.323 63.200 0.022 0.000 0.803 28 S HN 0.870 nan 8.310 nan 0.000 0.480 29 N N 0.301 119.035 118.700 0.055 0.000 2.383 29 N HA 0.338 5.078 4.740 0.000 0.000 0.192 29 N C 1.140 176.710 175.510 0.100 0.000 1.141 29 N CA 0.222 53.312 53.050 0.067 0.000 0.851 29 N CB 0.066 38.589 38.487 0.061 0.000 0.976 29 N HN 0.567 nan 8.380 nan 0.000 0.465 30 G N 0.433 109.305 108.800 0.120 0.000 2.157 30 G HA2 -0.277 3.683 3.960 0.000 0.000 0.239 30 G HA3 -0.277 3.683 3.960 0.000 0.000 0.239 30 G C -0.560 174.510 174.900 0.284 0.000 0.982 30 G CA -0.401 44.815 45.100 0.192 0.000 0.650 30 G HN 0.515 nan 8.290 nan 0.000 0.527 31 N N -0.061 118.752 118.700 0.189 0.000 2.530 31 N HA 0.495 5.235 4.740 0.000 0.000 0.273 31 N C 0.111 175.679 175.510 0.097 0.000 1.173 31 N CA -0.283 52.869 53.050 0.169 0.000 0.967 31 N CB 0.868 39.417 38.487 0.104 0.000 1.109 31 N HN 0.215 nan 8.380 nan 0.000 0.453 32 I N 1.736 122.309 120.570 0.005 0.000 2.331 32 I HA 0.060 4.231 4.170 0.000 0.000 0.292 32 I C 0.262 176.354 176.117 -0.042 0.000 0.998 32 I CA -0.250 61.008 61.300 -0.070 0.000 1.267 32 I CB 1.290 39.128 38.000 -0.270 0.000 1.386 32 I HN 0.418 nan 8.210 nan 0.000 0.476 33 Q N 6.486 126.277 119.800 -0.015 0.000 2.509 33 Q HA 0.295 4.635 4.340 0.000 0.000 0.230 33 Q C 0.552 176.551 176.000 -0.002 0.000 1.089 33 Q CA -0.390 55.414 55.803 0.000 0.000 0.901 33 Q CB 0.867 29.605 28.738 0.001 0.000 1.208 33 Q HN 0.755 nan 8.270 nan 0.000 0.529 34 L N 1.641 122.858 121.223 -0.010 0.000 2.051 34 L HA -0.170 4.170 4.340 0.000 0.000 0.214 34 L C 1.375 178.222 176.870 -0.039 0.000 1.076 34 L CA 1.718 56.534 54.840 -0.040 0.000 0.758 34 L CB -0.675 41.320 42.059 -0.106 0.000 0.890 34 L HN 0.659 nan 8.230 nan 0.000 0.433 35 T N -4.018 110.537 114.554 0.000 0.000 2.926 35 T HA 0.304 4.654 4.350 0.000 0.000 0.289 35 T C -0.392 174.309 174.700 0.003 0.000 1.054 35 T CA -0.877 61.220 62.100 -0.004 0.000 1.015 35 T CB 2.374 71.246 68.868 0.006 0.000 1.167 35 T HN -0.019 nan 8.240 nan 0.000 0.526 36 N N 0.558 119.245 118.700 -0.020 0.000 2.399 36 N HA 0.293 5.033 4.740 0.000 0.000 0.295 36 N C 0.052 175.527 175.510 -0.058 0.000 1.048 36 N CA -0.586 52.443 53.050 -0.036 0.000 0.886 36 N CB 1.533 39.997 38.487 -0.037 0.000 1.185 36 N HN 0.503 nan 8.380 nan 0.000 0.487 37 L N 2.737 123.910 121.223 -0.082 0.000 2.509 37 L HA 0.197 4.537 4.340 0.000 0.000 0.222 37 L C 1.380 178.155 176.870 -0.158 0.000 1.123 37 L CA 0.444 55.192 54.840 -0.153 0.000 0.856 37 L CB -0.290 41.666 42.059 -0.172 0.000 0.985 37 L HN 0.527 nan 8.230 nan 0.000 0.456 38 N N -0.220 118.429 118.700 -0.086 0.000 2.280 38 N HA 0.083 4.823 4.740 0.000 0.000 0.192 38 N C 0.090 175.580 175.510 -0.033 0.000 1.109 38 N CA 0.201 53.220 53.050 -0.052 0.000 0.855 38 N CB 0.559 39.028 38.487 -0.030 0.000 0.974 38 N HN 0.320 nan 8.380 nan 0.000 0.482 39 K N 0.856 121.230 120.400 -0.044 0.000 2.244 39 K HA 0.400 4.720 4.320 0.000 0.000 0.260 39 K C -0.406 176.179 176.600 -0.023 0.000 0.951 39 K CA -0.605 55.666 56.287 -0.027 0.000 0.826 39 K CB 2.798 35.282 32.500 -0.028 0.000 1.108 39 K HN -0.263 nan 8.250 nan 0.000 0.433 40 V N 2.876 122.788 119.914 -0.004 0.000 2.775 40 V HA -0.004 4.116 4.120 0.000 0.000 0.299 40 V C 0.559 176.649 176.094 -0.006 0.000 1.062 40 V CA -0.314 61.989 62.300 0.005 0.000 1.063 40 V CB 0.418 32.252 31.823 0.018 0.000 0.994 40 V HN 0.919 nan 8.190 nan 0.000 0.483 41 N N 1.805 120.501 118.700 -0.006 0.000 2.650 41 N HA -0.176 4.564 4.740 0.000 0.000 0.272 41 N C -0.025 175.471 175.510 -0.023 0.000 1.058 41 N CA 0.457 53.499 53.050 -0.013 0.000 0.765 41 N CB -0.184 38.300 38.487 -0.005 0.000 0.902 41 N HN 0.725 nan 8.380 nan 0.000 0.551 42 S N 0.522 116.203 115.700 -0.032 0.000 2.585 42 S HA 0.674 5.144 4.470 0.000 0.000 0.277 42 S C -0.058 174.507 174.600 -0.058 0.000 1.241 42 S CA -0.559 57.617 58.200 -0.040 0.000 1.041 42 S CB 1.477 64.653 63.200 -0.039 0.000 0.987 42 S HN 0.176 nan 8.310 nan 0.000 0.512 43 V N 2.211 122.088 119.914 -0.062 0.000 2.925 43 V HA 0.889 5.009 4.120 0.000 0.000 0.311 43 V C 0.260 176.312 176.094 -0.071 0.000 1.104 43 V CA -0.392 61.858 62.300 -0.084 0.000 0.954 43 V CB 2.130 33.901 31.823 -0.086 0.000 1.022 43 V HN 1.097 nan 8.190 nan 0.000 0.427 44 G N 2.949 111.699 108.800 -0.083 0.000 2.728 44 G HA2 0.654 4.614 3.960 0.000 0.000 0.294 44 G HA3 0.654 4.614 3.960 0.000 0.000 0.294 44 G C -1.425 173.452 174.900 -0.039 0.000 1.398 44 G CA -0.748 44.324 45.100 -0.046 0.000 1.183 44 G HN 0.556 nan 8.290 nan 0.000 0.578 45 R N 0.350 120.852 120.500 0.002 0.000 2.854 45 R HA 0.812 5.152 4.340 0.000 0.000 0.271 45 R C -1.497 174.816 176.300 0.021 0.000 0.994 45 R CA -1.057 55.066 56.100 0.040 0.000 0.945 45 R CB 3.042 33.388 30.300 0.076 0.000 1.194 45 R HN 0.416 nan 8.270 nan 0.000 0.476 46 V N 3.873 123.772 119.914 -0.024 0.000 2.623 46 V HA 0.541 4.661 4.120 0.000 0.000 0.304 46 V C -1.399 174.575 176.094 -0.200 0.000 1.054 46 V CA -0.613 61.585 62.300 -0.170 0.000 0.882 46 V CB 1.678 33.378 31.823 -0.206 0.000 1.002 46 V HN 0.546 nan 8.190 nan 0.000 0.424 47 L N 5.806 126.896 121.223 -0.221 0.000 2.370 47 L HA 0.535 4.875 4.340 0.000 0.000 0.266 47 L C -1.125 175.707 176.870 -0.064 0.000 1.002 47 L CA -1.027 53.724 54.840 -0.147 0.000 0.818 47 L CB 2.105 44.080 42.059 -0.140 0.000 1.325 47 L HN 0.689 nan 8.230 nan 0.000 0.418 48 Y N 1.359 121.613 120.300 -0.077 0.000 2.496 48 Y HA 0.210 4.761 4.550 0.000 0.000 0.334 48 Y C 1.009 176.802 175.900 -0.178 0.000 1.080 48 Y CA 0.052 58.036 58.100 -0.193 0.000 1.355 48 Y CB 1.408 39.666 38.460 -0.336 0.000 1.193 48 Y HN 0.741 nan 8.280 nan 0.000 0.523 49 A N 6.942 129.417 122.820 -0.575 0.000 1.849 49 A HA -0.228 4.092 4.320 0.000 0.000 0.217 49 A C 1.424 178.747 177.584 -0.434 0.000 1.202 49 A CA 1.491 53.260 52.037 -0.447 0.000 0.629 49 A CB -0.667 18.099 19.000 -0.389 0.000 0.834 49 A HN 0.821 nan 8.150 nan 0.000 0.447 50 M N 1.966 121.161 119.600 -0.675 0.000 2.246 50 M HA 0.166 4.646 4.480 0.000 0.000 0.350 50 M C -2.259 173.964 176.300 -0.130 0.000 1.406 50 M CA -1.945 53.145 55.300 -0.351 0.000 1.089 50 M CB 0.743 33.165 32.600 -0.297 0.000 1.782 50 M HN 0.139 nan 8.290 nan 0.000 0.457 51 P HA 0.158 nan 4.420 nan 0.000 0.272 51 P C -1.245 176.110 177.300 0.092 0.000 1.223 51 P CA -0.343 62.764 63.100 0.012 0.000 0.784 51 P CB 0.874 32.557 31.700 -0.028 0.000 0.923 52 V N 2.775 122.768 119.914 0.131 0.000 2.715 52 V HA 0.412 4.532 4.120 0.000 0.000 0.310 52 V C 0.698 176.879 176.094 0.145 0.000 1.054 52 V CA -0.855 61.568 62.300 0.204 0.000 0.928 52 V CB 1.828 33.878 31.823 0.378 0.000 1.007 52 V HN 0.511 nan 8.190 nan 0.000 0.437 53 R N 3.356 123.941 120.500 0.141 0.000 2.204 53 R HA 0.416 4.756 4.340 0.000 0.000 0.341 53 R C 0.716 177.124 176.300 0.181 0.000 1.035 53 R CA -0.311 55.837 56.100 0.080 0.000 0.887 53 R CB 0.608 30.925 30.300 0.029 0.000 1.114 53 R HN 0.864 nan 8.270 nan 0.000 0.473 54 I N 2.233 122.947 120.570 0.239 0.000 3.728 54 I HA 0.302 4.473 4.170 0.000 0.000 0.307 54 I C -0.151 176.282 176.117 0.527 0.000 1.276 54 I CA -0.435 61.117 61.300 0.421 0.000 1.285 54 I CB -0.027 38.264 38.000 0.485 0.000 1.038 54 I HN 0.382 nan 8.210 nan 0.000 0.445 55 W N -0.123 121.256 121.300 0.131 0.000 3.161 55 W HA 0.609 5.269 4.660 0.000 0.000 0.314 55 W C -1.848 174.719 176.519 0.080 0.000 1.245 55 W CA -1.231 56.179 57.345 0.109 0.000 1.191 55 W CB 0.535 30.059 29.460 0.107 0.000 1.392 55 W HN -0.237 nan 8.180 nan 0.000 0.568 56 S N 0.537 116.358 115.700 0.202 0.000 2.503 56 S HA 0.465 4.936 4.470 0.000 0.000 0.301 56 S C 0.890 175.570 174.600 0.133 0.000 1.087 56 S CA 0.239 58.447 58.200 0.014 0.000 1.042 56 S CB 1.699 64.929 63.200 0.051 0.000 1.043 56 S HN 0.612 nan 8.310 nan 0.000 0.489 57 S N 3.669 119.363 115.700 -0.010 0.000 2.446 57 S HA 0.121 4.591 4.470 0.000 0.000 0.225 57 S C 1.771 176.431 174.600 0.099 0.000 1.016 57 S CA 0.493 58.761 58.200 0.114 0.000 0.943 57 S CB -0.456 62.759 63.200 0.024 0.000 0.786 57 S HN 0.794 nan 8.310 nan 0.000 0.508 58 A N 2.941 125.793 122.820 0.052 0.000 1.826 58 A HA 0.006 4.326 4.320 0.000 0.000 0.214 58 A C 2.590 180.214 177.584 0.066 0.000 1.212 58 A CA 2.133 54.198 52.037 0.048 0.000 0.605 58 A CB -1.784 17.231 19.000 0.025 0.000 0.861 58 A HN 0.683 nan 8.150 nan 0.000 0.447 59 T N -3.560 111.036 114.554 0.070 0.000 2.833 59 T HA 0.249 4.599 4.350 0.000 0.000 0.269 59 T C 1.728 176.488 174.700 0.100 0.000 1.054 59 T CA 1.735 63.881 62.100 0.076 0.000 1.135 59 T CB -0.562 68.351 68.868 0.075 0.000 0.869 59 T HN 1.906 nan 8.240 nan 0.000 0.466 60 G N 1.700 110.588 108.800 0.147 0.000 2.253 60 G HA2 -0.276 3.684 3.960 0.000 0.000 0.251 60 G HA3 -0.276 3.684 3.960 0.000 0.000 0.251 60 G C 0.033 175.041 174.900 0.180 0.000 0.998 60 G CA 0.028 45.230 45.100 0.169 0.000 0.621 60 G HN 0.724 nan 8.290 nan 0.000 0.524 61 N N -0.002 118.796 118.700 0.164 0.000 2.441 61 N HA 0.396 5.136 4.740 0.000 0.000 0.251 61 N C -0.176 175.479 175.510 0.241 0.000 1.242 61 N CA 0.280 53.425 53.050 0.158 0.000 0.898 61 N CB 1.333 39.895 38.487 0.125 0.000 1.100 61 N HN 0.152 nan 8.380 nan 0.000 0.443 62 V N 0.958 120.997 119.914 0.208 0.000 2.628 62 V HA 0.544 4.664 4.120 0.000 0.000 0.306 62 V C 0.264 176.520 176.094 0.270 0.000 1.045 62 V CA -0.918 61.554 62.300 0.287 0.000 0.905 62 V CB 1.548 33.503 31.823 0.219 0.000 0.997 62 V HN 0.782 nan 8.190 nan 0.000 0.436 63 A N 2.972 126.002 122.820 0.351 0.000 2.332 63 A HA 0.691 5.011 4.320 0.000 0.000 0.258 63 A C 0.303 178.098 177.584 0.352 0.000 1.087 63 A CA -0.135 52.095 52.037 0.321 0.000 0.802 63 A CB 0.422 19.642 19.000 0.366 0.000 1.042 63 A HN 0.768 nan 8.150 nan 0.000 0.489 64 S N -0.163 115.670 115.700 0.221 0.000 2.501 64 S HA 0.787 5.257 4.470 0.000 0.000 0.301 64 S C -0.891 173.788 174.600 0.133 0.000 1.096 64 S CA -0.296 57.966 58.200 0.102 0.000 1.063 64 S CB 0.898 64.077 63.200 -0.035 0.000 1.042 64 S HN 0.825 nan 8.310 nan 0.000 0.494 65 F N 0.859 120.852 119.950 0.072 0.000 2.631 65 F HA 0.842 5.369 4.527 0.000 0.000 0.308 65 F C -1.674 174.011 175.800 -0.192 0.000 1.097 65 F CA -1.508 56.375 58.000 -0.194 0.000 0.952 65 F CB 0.901 39.689 39.000 -0.353 0.000 1.307 65 F HN 0.377 nan 8.300 nan 0.000 0.450 66 L N 2.349 123.509 121.223 -0.104 0.000 2.349 66 L HA 0.798 5.138 4.340 0.000 0.000 0.278 66 L C -0.926 175.861 176.870 -0.138 0.000 0.996 66 L CA 0.106 54.896 54.840 -0.084 0.000 0.825 66 L CB 1.660 43.638 42.059 -0.134 0.000 1.243 66 L HN 1.014 nan 8.230 nan 0.000 0.412 67 T N 2.924 117.514 114.554 0.060 0.000 2.912 67 T HA 0.832 5.182 4.350 0.000 0.000 0.299 67 T C -1.168 173.622 174.700 0.150 0.000 1.052 67 T CA -0.052 62.115 62.100 0.112 0.000 0.996 67 T CB 1.140 70.225 68.868 0.362 0.000 1.070 67 T HN 0.871 nan 8.240 nan 0.000 0.465 68 S N 3.170 118.996 115.700 0.210 0.000 2.549 68 S HA 0.933 5.403 4.470 0.000 0.000 0.280 68 S C -1.146 173.661 174.600 0.345 0.000 1.109 68 S CA -0.834 57.407 58.200 0.069 0.000 0.905 68 S CB 1.342 64.536 63.200 -0.009 0.000 1.081 68 S HN 0.852 nan 8.310 nan 0.000 0.477 69 F N -1.212 118.861 119.950 0.205 0.000 2.693 69 F HA 0.847 5.374 4.527 0.000 0.000 0.309 69 F C -0.834 174.988 175.800 0.038 0.000 1.129 69 F CA -0.920 57.206 58.000 0.210 0.000 0.948 69 F CB 1.246 40.384 39.000 0.229 0.000 1.315 69 F HN 0.729 nan 8.300 nan 0.000 0.447 70 S N 1.633 117.447 115.700 0.190 0.000 2.561 70 S HA 0.847 5.317 4.470 0.000 0.000 0.303 70 S C -1.124 173.503 174.600 0.046 0.000 1.110 70 S CA -0.554 57.634 58.200 -0.019 0.000 1.034 70 S CB 1.313 64.493 63.200 -0.033 0.000 1.010 70 S HN 1.043 nan 8.310 nan 0.000 0.482 71 F N -0.026 119.901 119.950 -0.038 0.000 2.639 71 F HA 0.907 5.434 4.527 -0.000 0.000 0.339 71 F C -0.424 175.354 175.800 -0.036 0.000 1.071 71 F CA -1.234 56.719 58.000 -0.079 0.000 0.994 71 F CB 1.134 40.039 39.000 -0.157 0.000 1.341 71 F HN 0.742 nan 8.300 nan 0.000 0.498 72 E N 1.511 121.947 120.200 0.394 0.000 2.321 72 E HA 0.491 4.841 4.350 0.000 0.000 0.278 72 E C -2.008 174.755 176.600 0.272 0.000 0.902 72 E CA -0.914 55.640 56.400 0.257 0.000 0.758 72 E CB 2.068 31.825 29.700 0.095 0.000 1.213 72 E HN 0.839 nan 8.360 nan 0.000 0.426 73 M N 3.771 123.507 119.600 0.226 0.000 2.259 73 M HA 0.403 4.883 4.480 0.000 0.000 0.304 73 M C -0.820 175.491 176.300 0.018 0.000 1.019 73 M CA -0.689 54.662 55.300 0.085 0.000 0.922 73 M CB 2.210 34.882 32.600 0.121 0.000 1.600 73 M HN 0.290 nan 8.290 nan 0.000 0.433 74 K N 1.884 122.257 120.400 -0.045 0.000 2.371 74 K HA 0.430 4.750 4.320 0.000 0.000 0.251 74 K C -1.376 175.186 176.600 -0.064 0.000 0.934 74 K CA -0.686 55.577 56.287 -0.039 0.000 0.798 74 K CB 1.839 34.325 32.500 -0.024 0.000 1.204 74 K HN 0.513 nan 8.250 nan 0.000 0.427 75 D N 2.582 122.959 120.400 -0.038 0.000 2.358 75 D HA 0.308 4.948 4.640 0.000 0.000 0.244 75 D C 0.018 176.306 176.300 -0.020 0.000 1.163 75 D CA -0.018 53.965 54.000 -0.028 0.000 0.945 75 D CB 0.787 41.585 40.800 -0.004 0.000 1.152 75 D HN 0.540 nan 8.370 nan 0.000 0.451 76 I N -3.422 117.147 120.570 -0.001 0.000 2.619 76 I HA 0.419 4.589 4.170 0.000 0.000 0.292 76 I C -0.559 175.614 176.117 0.093 0.000 1.100 76 I CA -1.148 60.163 61.300 0.017 0.000 1.043 76 I CB 1.918 39.894 38.000 -0.039 0.000 1.239 76 I HN -0.080 nan 8.210 nan 0.000 0.420 77 K N 4.457 124.911 120.400 0.090 0.000 2.491 77 K HA 0.020 4.340 4.320 0.000 0.000 0.279 77 K C -0.366 176.355 176.600 0.203 0.000 1.026 77 K CA 0.506 56.856 56.287 0.105 0.000 1.070 77 K CB 0.415 32.957 32.500 0.069 0.000 0.887 77 K HN 0.641 nan 8.250 nan 0.000 0.481 78 D N 2.292 122.760 120.400 0.114 0.000 2.500 78 D HA 0.002 4.642 4.640 0.000 0.000 0.217 78 D C 0.011 176.349 176.300 0.064 0.000 1.159 78 D CA -0.092 53.935 54.000 0.045 0.000 0.828 78 D CB 0.188 40.978 40.800 -0.017 0.000 1.039 78 D HN 0.390 nan 8.370 nan 0.000 0.512 79 Y N 2.184 122.476 120.300 -0.012 0.000 2.748 79 Y HA -0.122 4.428 4.550 0.000 0.000 0.352 79 Y C 0.995 176.885 175.900 -0.016 0.000 1.274 79 Y CA 0.503 58.592 58.100 -0.018 0.000 1.472 79 Y CB 0.341 38.785 38.460 -0.026 0.000 1.350 79 Y HN -0.164 nan 8.280 nan 0.000 0.672 80 D N 2.038 122.544 120.400 0.177 0.000 2.177 80 D HA 0.249 4.889 4.640 0.000 0.000 0.247 80 D C -2.623 173.714 176.300 0.062 0.000 1.063 80 D CA -1.955 52.103 54.000 0.096 0.000 0.867 80 D CB 1.029 41.871 40.800 0.070 0.000 1.168 80 D HN 0.111 nan 8.370 nan 0.000 0.445 81 P HA 0.310 nan 4.420 nan 0.000 0.268 81 P C -1.208 176.137 177.300 0.075 0.000 1.282 81 P CA 0.157 63.278 63.100 0.036 0.000 0.880 81 P CB 0.426 32.151 31.700 0.040 0.000 0.971 82 A N 3.219 126.060 122.820 0.035 0.000 2.589 82 A HA 0.438 4.758 4.320 0.000 0.000 0.296 82 A C -0.243 177.415 177.584 0.123 0.000 1.062 82 A CA -0.513 51.562 52.037 0.064 0.000 0.686 82 A CB 0.991 19.851 19.000 -0.233 0.000 1.282 82 A HN 0.302 nan 8.150 nan 0.000 0.404 83 D N 0.031 120.539 120.400 0.179 0.000 2.379 83 D HA 0.441 5.081 4.640 0.000 0.000 0.218 83 D C 1.005 177.446 176.300 0.235 0.000 1.006 83 D CA 1.532 55.658 54.000 0.210 0.000 0.893 83 D CB 0.637 41.549 40.800 0.188 0.000 1.019 83 D HN 1.332 nan 8.370 nan 0.000 0.503 84 G N -0.173 108.786 108.800 0.265 0.000 2.270 84 G HA2 0.035 3.995 3.960 0.000 0.000 0.268 84 G HA3 0.035 3.995 3.960 0.000 0.000 0.268 84 G C -1.530 173.387 174.900 0.028 0.000 1.312 84 G CA -0.958 44.303 45.100 0.269 0.000 1.050 84 G HN 0.040 nan 8.290 nan 0.000 0.474 85 I N 0.723 121.310 120.570 0.029 0.000 2.525 85 I HA 0.730 4.900 4.170 0.000 0.000 0.301 85 I C -0.024 176.163 176.117 0.117 0.000 0.992 85 I CA -0.930 60.346 61.300 -0.041 0.000 1.162 85 I CB 1.993 39.871 38.000 -0.204 0.000 1.332 85 I HN 0.622 nan 8.210 nan 0.000 0.458 86 I N 4.935 125.583 120.570 0.129 0.000 2.499 86 I HA 0.388 4.558 4.170 0.000 0.000 0.288 86 I C -1.509 174.823 176.117 0.359 0.000 1.048 86 I CA -0.678 60.740 61.300 0.197 0.000 1.062 86 I CB 1.822 39.822 38.000 0.000 0.000 1.238 86 I HN 0.468 nan 8.210 nan 0.000 0.426 87 F N 9.694 129.801 119.950 0.262 0.000 2.411 87 F HA 0.643 5.170 4.527 -0.000 0.000 0.350 87 F C -1.179 174.708 175.800 0.146 0.000 1.114 87 F CA -0.700 57.339 58.000 0.065 0.000 1.135 87 F CB 0.724 39.811 39.000 0.146 0.000 1.120 87 F HN 0.348 nan 8.300 nan 0.000 0.495 88 F N 4.908 124.341 119.950 -0.861 0.000 2.664 88 F HA 0.842 5.369 4.527 -0.000 0.000 0.317 88 F C -1.887 173.473 175.800 -0.734 0.000 1.108 88 F CA -1.668 55.951 58.000 -0.635 0.000 0.957 88 F CB 1.305 40.087 39.000 -0.363 0.000 1.365 88 F HN 0.229 nan 8.300 nan 0.000 0.475 89 I N 1.693 122.070 120.570 -0.323 0.000 2.533 89 I HA 0.826 4.996 4.170 0.000 0.000 0.290 89 I C -0.552 175.467 176.117 -0.163 0.000 1.056 89 I CA -0.892 60.081 61.300 -0.544 0.000 1.057 89 I CB 1.674 39.312 38.000 -0.603 0.000 1.240 89 I HN 1.039 nan 8.210 nan 0.000 0.423 90 A N 6.234 128.932 122.820 -0.203 0.000 2.583 90 A HA 0.913 5.233 4.320 0.000 0.000 0.289 90 A C -3.007 174.462 177.584 -0.192 0.000 1.151 90 A CA -1.731 50.244 52.037 -0.103 0.000 0.695 90 A CB 1.485 20.539 19.000 0.090 0.000 1.290 90 A HN 0.391 nan 8.150 nan 0.000 0.419 91 P HA 0.105 nan 4.420 nan 0.000 0.269 91 P C 0.484 177.717 177.300 -0.112 0.000 1.209 91 P CA 0.287 63.274 63.100 -0.188 0.000 0.776 91 P CB 0.413 31.985 31.700 -0.213 0.000 0.876 92 E N 1.679 121.824 120.200 -0.092 0.000 2.333 92 E HA -0.265 4.085 4.350 0.000 0.000 0.200 92 E C 0.265 176.832 176.600 -0.055 0.000 1.010 92 E CA 1.636 57.992 56.400 -0.074 0.000 0.841 92 E CB -0.623 29.039 29.700 -0.063 0.000 0.757 92 E HN 0.506 nan 8.360 nan 0.000 0.508 93 D N 0.207 120.580 120.400 -0.044 0.000 2.363 93 D HA -0.019 4.621 4.640 0.000 0.000 0.214 93 D C 0.394 176.683 176.300 -0.019 0.000 1.093 93 D CA -0.140 53.844 54.000 -0.027 0.000 0.837 93 D CB 0.187 40.978 40.800 -0.016 0.000 0.948 93 D HN -0.014 nan 8.370 nan 0.000 0.507 94 T N 0.391 114.932 114.554 -0.021 0.000 2.923 94 T HA 0.008 4.358 4.350 0.000 0.000 0.309 94 T C -0.355 174.343 174.700 -0.003 0.000 1.059 94 T CA 0.443 62.541 62.100 -0.003 0.000 1.133 94 T CB 0.281 69.169 68.868 0.034 0.000 1.053 94 T HN 0.114 nan 8.240 nan 0.000 0.530 95 Q N 2.869 122.660 119.800 -0.015 0.000 2.418 95 Q HA 0.371 4.711 4.340 0.000 0.000 0.282 95 Q C -0.370 175.598 176.000 -0.053 0.000 1.044 95 Q CA -0.722 55.066 55.803 -0.024 0.000 0.813 95 Q CB 1.848 30.576 28.738 -0.017 0.000 1.428 95 Q HN 0.764 nan 8.270 nan 0.000 0.402 96 I N 3.419 123.953 120.570 -0.059 0.000 2.752 96 I HA -0.011 4.159 4.170 0.000 0.000 0.286 96 I C -1.786 174.291 176.117 -0.066 0.000 1.180 96 I CA -1.013 60.236 61.300 -0.085 0.000 1.404 96 I CB -0.162 37.797 38.000 -0.069 0.000 1.389 96 I HN 0.200 nan 8.210 nan 0.000 0.549 97 P HA -0.136 nan 4.420 nan 0.000 0.266 97 P C -0.430 176.851 177.300 -0.031 0.000 1.162 97 P CA 0.085 63.157 63.100 -0.047 0.000 0.758 97 P CB 0.429 32.096 31.700 -0.054 0.000 0.774 98 A N 3.406 126.216 122.820 -0.017 0.000 2.491 98 A HA 0.440 4.760 4.320 0.000 0.000 0.261 98 A C 1.418 178.996 177.584 -0.010 0.000 1.101 98 A CA 0.474 52.504 52.037 -0.012 0.000 0.772 98 A CB -1.179 17.817 19.000 -0.006 0.000 1.043 98 A HN 0.939 nan 8.150 nan 0.000 0.501 99 G N 2.148 110.942 108.800 -0.011 0.000 2.225 99 G HA2 -0.172 3.788 3.960 0.000 0.000 0.264 99 G HA3 -0.172 3.788 3.960 0.000 0.000 0.264 99 G C 0.458 175.353 174.900 -0.008 0.000 1.060 99 G CA 0.520 45.615 45.100 -0.007 0.000 0.833 99 G HN 1.675 nan 8.290 nan 0.000 0.498 100 S N -0.423 115.266 115.700 -0.019 0.000 2.575 100 S HA 0.230 4.700 4.470 0.000 0.000 0.295 100 S C 1.937 176.529 174.600 -0.014 0.000 1.267 100 S CA 0.246 58.431 58.200 -0.025 0.000 1.074 100 S CB -0.128 63.042 63.200 -0.049 0.000 0.829 100 S HN 1.142 nan 8.310 nan 0.000 0.497 101 I N 3.274 123.844 120.570 0.001 0.000 3.684 101 I HA 0.360 4.530 4.170 0.000 0.000 0.304 101 I C 1.155 177.278 176.117 0.010 0.000 1.278 101 I CA 0.033 61.340 61.300 0.013 0.000 1.272 101 I CB -1.333 36.688 38.000 0.035 0.000 1.029 101 I HN 0.811 nan 8.210 nan 0.000 0.458 102 G N 1.606 110.400 108.800 -0.010 0.000 2.598 102 G HA2 -0.021 3.939 3.960 0.000 0.000 0.269 102 G HA3 -0.021 3.939 3.960 0.000 0.000 0.269 102 G C 0.590 175.497 174.900 0.011 0.000 1.289 102 G CA 0.162 45.249 45.100 -0.022 0.000 0.926 102 G HN 1.502 nan 8.290 nan 0.000 0.567 103 G N -1.642 107.162 108.800 0.007 0.000 2.556 103 G HA2 0.150 4.110 3.960 0.000 0.000 0.283 103 G HA3 0.150 4.110 3.960 0.000 0.000 0.283 103 G C 2.002 176.964 174.900 0.104 0.000 1.177 103 G CA 2.098 47.227 45.100 0.048 0.000 0.978 103 G HN 2.489 nan 8.290 nan 0.000 0.554 104 G N -0.289 108.651 108.800 0.235 0.000 2.498 104 G HA2 0.119 4.079 3.960 0.000 0.000 0.219 104 G HA3 0.119 4.079 3.960 0.000 0.000 0.219 104 G C 1.929 176.852 174.900 0.039 0.000 1.119 104 G CA 2.572 47.850 45.100 0.296 0.000 0.766 104 G HN 1.991 nan 8.290 nan 0.000 0.552 105 T N -1.036 113.524 114.554 0.009 0.000 3.072 105 T HA 0.087 4.437 4.350 0.000 0.000 0.266 105 T C 1.666 176.242 174.700 -0.207 0.000 1.127 105 T CA 0.671 62.687 62.100 -0.140 0.000 1.107 105 T CB -0.299 68.527 68.868 -0.070 0.000 0.910 105 T HN 0.487 nan 8.240 nan 0.000 0.513 106 L N 0.072 121.205 121.223 -0.150 0.000 4.312 106 L HA -0.250 4.090 4.340 0.000 0.000 0.427 106 L C 1.429 178.135 176.870 -0.273 0.000 1.149 106 L CA 0.537 55.259 54.840 -0.198 0.000 0.978 106 L CB -2.416 39.510 42.059 -0.221 0.000 1.963 106 L HN 0.700 nan 8.230 nan 0.000 0.970 107 G N -0.844 107.808 108.800 -0.248 0.000 2.147 107 G HA2 -0.226 3.734 3.960 0.000 0.000 0.244 107 G HA3 -0.226 3.734 3.960 0.000 0.000 0.244 107 G C 0.442 175.100 174.900 -0.405 0.000 1.005 107 G CA 0.592 45.533 45.100 -0.265 0.000 0.713 107 G HN 1.115 nan 8.290 nan 0.000 0.515 108 V N -3.207 116.405 119.914 -0.504 0.000 3.382 108 V HA 0.678 4.798 4.120 0.000 0.000 0.296 108 V C 0.736 176.538 176.094 -0.488 0.000 1.529 108 V CA 1.167 63.037 62.300 -0.716 0.000 1.048 108 V CB 0.137 31.177 31.823 -1.304 0.000 0.878 108 V HN 1.444 nan 8.190 nan 0.000 0.442 109 S N 0.815 116.340 115.700 -0.291 0.000 2.811 109 S HA 0.762 5.232 4.470 0.000 0.000 0.311 109 S C -0.582 173.986 174.600 -0.054 0.000 1.152 109 S CA 0.060 58.202 58.200 -0.097 0.000 0.864 109 S CB 2.137 65.295 63.200 -0.070 0.000 1.226 109 S HN 0.520 nan 8.310 nan 0.000 0.541 110 D N -0.052 120.351 120.400 0.004 0.000 2.511 110 D HA 0.396 5.036 4.640 0.000 0.000 0.283 110 D C 1.105 177.447 176.300 0.069 0.000 1.198 110 D CA -0.281 53.735 54.000 0.025 0.000 1.097 110 D CB -0.862 39.958 40.800 0.034 0.000 1.160 110 D HN 0.406 nan 8.370 nan 0.000 0.589 111 T N -1.087 113.516 114.554 0.083 0.000 2.821 111 T HA -0.060 4.290 4.350 0.000 0.000 0.267 111 T C 1.474 176.294 174.700 0.200 0.000 1.046 111 T CA 0.831 63.004 62.100 0.122 0.000 1.139 111 T CB -0.134 68.778 68.868 0.073 0.000 0.871 111 T HN 0.231 nan 8.240 nan 0.000 0.454 112 K N 0.585 121.080 120.400 0.159 0.000 2.439 112 K HA 0.120 4.440 4.320 0.000 0.000 0.197 112 K C 1.567 178.336 176.600 0.282 0.000 1.041 112 K CA 0.556 56.960 56.287 0.196 0.000 0.970 112 K CB -0.358 32.206 32.500 0.107 0.000 0.773 112 K HN 0.515 nan 8.250 nan 0.000 0.479 113 G N 0.881 109.784 108.800 0.172 0.000 2.149 113 G HA2 -0.258 3.702 3.960 0.000 0.000 0.235 113 G HA3 -0.258 3.702 3.960 0.000 0.000 0.235 113 G C 0.116 175.013 174.900 -0.005 0.000 1.018 113 G CA 0.358 45.410 45.100 -0.080 0.000 0.728 113 G HN 0.533 nan 8.290 nan 0.000 0.508 114 A N -0.890 121.964 122.820 0.058 0.000 2.311 114 A HA 1.110 5.430 4.320 0.000 0.000 0.334 114 A C 0.648 178.311 177.584 0.132 0.000 1.139 114 A CA 0.247 52.326 52.037 0.070 0.000 0.830 114 A CB 1.949 20.967 19.000 0.029 0.000 1.234 114 A HN 2.121 nan 8.150 nan 0.000 0.483 115 G N -1.031 107.856 108.800 0.145 0.000 2.368 115 G HA2 0.425 4.386 3.960 0.000 0.000 0.293 115 G HA3 0.425 4.386 3.960 0.000 0.000 0.293 115 G C -1.480 173.507 174.900 0.145 0.000 1.467 115 G CA -0.746 44.497 45.100 0.238 0.000 0.804 115 G HN 0.974 nan 8.290 nan 0.000 0.535 116 H N 0.236 119.361 119.070 0.092 0.000 2.914 116 H HA 0.568 5.125 4.556 0.000 0.000 0.264 116 H C -0.435 174.949 175.328 0.093 0.000 1.433 116 H CA -0.565 55.484 56.048 0.001 0.000 1.342 116 H CB -0.148 29.625 29.762 0.018 0.000 1.582 116 H HN 0.516 nan 8.280 nan 0.000 0.525 117 F N 1.645 121.642 119.950 0.078 0.000 2.807 117 F HA 0.536 5.064 4.527 0.000 0.000 0.316 117 F C -2.420 173.373 175.800 -0.013 0.000 1.162 117 F CA -1.106 56.883 58.000 -0.019 0.000 0.910 117 F CB 0.684 39.635 39.000 -0.081 0.000 1.314 117 F HN -0.051 nan 8.300 nan 0.000 0.454 118 V N 1.085 121.116 119.914 0.195 0.000 2.709 118 V HA 0.986 5.106 4.120 0.000 0.000 0.308 118 V C -0.117 176.122 176.094 0.242 0.000 1.062 118 V CA 0.004 62.371 62.300 0.112 0.000 0.901 118 V CB 1.239 33.066 31.823 0.007 0.000 1.003 118 V HN 1.459 nan 8.190 nan 0.000 0.425 119 G N 2.262 111.216 108.800 0.257 0.000 2.451 119 G HA2 0.563 4.523 3.960 0.000 0.000 0.292 119 G HA3 0.563 4.523 3.960 0.000 0.000 0.292 119 G C -2.045 172.987 174.900 0.219 0.000 1.427 119 G CA -0.484 44.753 45.100 0.228 0.000 0.792 119 G HN 0.571 nan 8.290 nan 0.000 0.498 120 V N 0.957 121.021 119.914 0.251 0.000 2.417 120 V HA 0.554 4.674 4.120 0.000 0.000 0.291 120 V C -0.043 176.008 176.094 -0.072 0.000 1.024 120 V CA -0.684 61.676 62.300 0.099 0.000 0.861 120 V CB 1.102 33.037 31.823 0.186 0.000 0.985 120 V HN 0.930 nan 8.190 nan 0.000 0.436 121 E N 3.669 123.736 120.200 -0.222 0.000 2.191 121 E HA 0.610 4.960 4.350 0.000 0.000 0.274 121 E C -1.491 174.786 176.600 -0.538 0.000 0.948 121 E CA -0.708 55.552 56.400 -0.234 0.000 0.802 121 E CB 1.642 31.300 29.700 -0.071 0.000 1.137 121 E HN 0.460 nan 8.360 nan 0.000 0.397 122 F N 1.629 121.524 119.950 -0.091 0.000 2.366 122 F HA 0.191 4.718 4.527 0.000 0.000 0.328 122 F C 0.007 175.811 175.800 0.007 0.000 1.180 122 F CA -0.935 56.967 58.000 -0.162 0.000 1.232 122 F CB 0.573 39.372 39.000 -0.335 0.000 1.513 122 F HN 0.469 nan 8.300 nan 0.000 0.540 123 D N 1.220 121.592 120.400 -0.047 0.000 2.371 123 D HA 0.033 4.673 4.640 0.000 0.000 0.256 123 D C 1.198 177.493 176.300 -0.008 0.000 1.193 123 D CA 0.389 54.321 54.000 -0.113 0.000 0.881 123 D CB 1.224 41.771 40.800 -0.422 0.000 1.143 123 D HN 0.490 nan 8.370 nan 0.000 0.473 124 T N 0.991 115.641 114.554 0.160 0.000 3.010 124 T HA 0.090 4.440 4.350 0.000 0.000 0.257 124 T C 0.218 175.062 174.700 0.241 0.000 1.020 124 T CA -0.277 61.939 62.100 0.193 0.000 0.938 124 T CB -0.150 68.834 68.868 0.193 0.000 1.049 124 T HN 0.307 nan 8.240 nan 0.000 0.522 125 Y N 1.679 122.050 120.300 0.119 0.000 2.376 125 Y HA 0.646 5.196 4.550 0.000 0.000 0.340 125 Y C -0.582 175.427 175.900 0.181 0.000 0.965 125 Y CA -1.741 56.438 58.100 0.132 0.000 1.078 125 Y CB 2.292 40.824 38.460 0.120 0.000 1.193 125 Y HN 0.055 nan 8.280 nan 0.000 0.452 126 S N 4.803 120.228 115.700 -0.458 0.000 2.422 126 S HA 0.380 4.851 4.470 0.000 0.000 0.298 126 S C -1.192 173.154 174.600 -0.424 0.000 1.118 126 S CA -0.590 57.453 58.200 -0.262 0.000 1.083 126 S CB -0.514 62.601 63.200 -0.141 0.000 0.971 126 S HN 0.711 nan 8.310 nan 0.000 0.478 127 N N 2.866 121.510 118.700 -0.093 0.000 2.609 127 N HA 0.177 4.917 4.740 0.000 0.000 0.234 127 N C 1.059 176.552 175.510 -0.029 0.000 1.001 127 N CA -0.388 52.648 53.050 -0.024 0.000 0.926 127 N CB 1.513 40.116 38.487 0.192 0.000 1.130 127 N HN 0.592 nan 8.380 nan 0.000 0.510 128 S N 1.309 116.966 115.700 -0.072 0.000 2.407 128 S HA -0.303 4.167 4.470 0.000 0.000 0.235 128 S C 1.552 176.111 174.600 -0.068 0.000 1.036 128 S CA 1.215 59.381 58.200 -0.056 0.000 1.013 128 S CB -0.244 62.922 63.200 -0.055 0.000 0.820 128 S HN 0.681 nan 8.310 nan 0.000 0.476 129 E N 0.854 120.958 120.200 -0.160 0.000 2.409 129 E HA -0.152 4.198 4.350 0.000 0.000 0.198 129 E C 0.750 177.234 176.600 -0.194 0.000 1.024 129 E CA 0.828 57.090 56.400 -0.230 0.000 0.861 129 E CB -0.612 28.864 29.700 -0.373 0.000 0.788 129 E HN 0.881 nan 8.360 nan 0.000 0.521 130 Y N 0.931 121.246 120.300 0.024 0.000 2.584 130 Y HA 0.215 4.765 4.550 0.000 0.000 0.254 130 Y C 0.006 175.915 175.900 0.015 0.000 1.177 130 Y CA -0.687 57.432 58.100 0.031 0.000 1.216 130 Y CB 0.312 38.805 38.460 0.055 0.000 1.172 130 Y HN -0.115 nan 8.280 nan 0.000 0.529 131 N N 1.715 120.482 118.700 0.111 0.000 2.727 131 N HA -0.195 4.545 4.740 0.000 0.000 0.251 131 N C -1.293 174.232 175.510 0.025 0.000 1.040 131 N CA 0.887 53.966 53.050 0.048 0.000 0.712 131 N CB -1.053 37.460 38.487 0.043 0.000 0.912 131 N HN 0.385 nan 8.380 nan 0.000 0.545 132 D N 0.790 121.208 120.400 0.030 0.000 2.350 132 D HA 0.314 4.954 4.640 0.000 0.000 0.249 132 D C -1.940 174.294 176.300 -0.111 0.000 1.119 132 D CA -1.222 52.763 54.000 -0.025 0.000 0.886 132 D CB 0.749 41.595 40.800 0.077 0.000 1.195 132 D HN 0.105 nan 8.370 nan 0.000 0.437 133 P HA 0.057 nan 4.420 nan 0.000 0.268 133 P C -1.831 175.432 177.300 -0.061 0.000 1.208 133 P CA -0.861 62.131 63.100 -0.181 0.000 0.777 133 P CB 0.239 31.766 31.700 -0.288 0.000 0.875 134 P HA -0.099 nan 4.420 nan 0.000 0.228 134 P C 0.272 177.594 177.300 0.037 0.000 1.151 134 P CA 1.379 64.479 63.100 -0.000 0.000 0.770 134 P CB 0.020 31.720 31.700 -0.000 0.000 0.786 135 T N -4.133 110.474 114.554 0.087 0.000 2.858 135 T HA 0.369 4.719 4.350 0.000 0.000 0.285 135 T C -0.461 174.404 174.700 0.275 0.000 1.052 135 T CA -0.850 61.329 62.100 0.132 0.000 1.009 135 T CB 0.937 69.867 68.868 0.103 0.000 1.241 135 T HN -0.322 nan 8.240 nan 0.000 0.542 136 D N 1.917 122.445 120.400 0.214 0.000 2.449 136 D HA 0.306 4.946 4.640 0.000 0.000 0.236 136 D C 0.412 176.965 176.300 0.420 0.000 1.149 136 D CA 0.892 55.040 54.000 0.246 0.000 0.878 136 D CB 0.135 40.981 40.800 0.076 0.000 1.198 136 D HN 0.806 nan 8.370 nan 0.000 0.446 137 H N -2.380 116.939 119.070 0.414 0.000 2.902 137 H HA 0.582 5.138 4.556 0.000 0.000 0.297 137 H C -1.599 173.906 175.328 0.296 0.000 1.406 137 H CA -0.952 55.319 56.048 0.372 0.000 1.134 137 H CB 0.156 30.035 29.762 0.195 0.000 1.833 137 H HN 0.115 nan 8.280 nan 0.000 0.527 138 V N 0.083 120.122 119.914 0.209 0.000 2.656 138 V HA 0.701 4.821 4.120 0.000 0.000 0.307 138 V C 0.308 176.417 176.094 0.024 0.000 1.051 138 V CA -0.029 62.201 62.300 -0.116 0.000 0.893 138 V CB 1.520 33.184 31.823 -0.265 0.000 0.999 138 V HN 1.100 nan 8.190 nan 0.000 0.426 139 G N 3.562 112.334 108.800 -0.045 0.000 2.659 139 G HA2 0.685 4.645 3.960 0.000 0.000 0.296 139 G HA3 0.685 4.645 3.960 0.000 0.000 0.296 139 G C -1.424 173.481 174.900 0.010 0.000 1.369 139 G CA -0.615 44.511 45.100 0.043 0.000 0.937 139 G HN 0.413 nan 8.290 nan 0.000 0.485 140 I N 2.191 122.787 120.570 0.045 0.000 2.291 140 I HA 0.264 4.434 4.170 0.000 0.000 0.290 140 I C -0.832 175.328 176.117 0.072 0.000 1.050 140 I CA -0.774 60.566 61.300 0.067 0.000 1.245 140 I CB 1.003 39.045 38.000 0.070 0.000 1.405 140 I HN 0.273 nan 8.210 nan 0.000 0.478 141 D N 6.284 126.749 120.400 0.108 0.000 2.233 141 D HA 0.375 5.015 4.640 0.000 0.000 0.240 141 D C -0.273 176.041 176.300 0.023 0.000 1.074 141 D CA -0.171 53.902 54.000 0.121 0.000 0.838 141 D CB 2.714 43.695 40.800 0.302 0.000 1.124 141 D HN 0.075 nan 8.370 nan 0.000 0.475 142 V N 3.322 123.163 119.914 -0.121 0.000 2.325 142 V HA 0.212 4.332 4.120 0.000 0.000 0.280 142 V C 0.506 176.334 176.094 -0.444 0.000 1.016 142 V CA -0.810 61.340 62.300 -0.249 0.000 0.818 142 V CB 0.411 32.159 31.823 -0.124 0.000 1.019 142 V HN 0.697 nan 8.190 nan 0.000 0.434 143 N N 1.960 120.105 118.700 -0.924 0.000 2.713 143 N HA -0.201 4.539 4.740 0.000 0.000 0.251 143 N C 0.117 175.263 175.510 -0.607 0.000 1.117 143 N CA 1.099 53.609 53.050 -0.900 0.000 0.770 143 N CB -0.342 37.915 38.487 -0.383 0.000 1.137 143 N HN 0.706 nan 8.380 nan 0.000 0.566 144 S N -1.016 114.390 115.700 -0.490 0.000 2.560 144 S HA 0.348 4.818 4.470 0.000 0.000 0.283 144 S C 0.425 175.119 174.600 0.156 0.000 1.141 144 S CA -0.374 57.809 58.200 -0.028 0.000 0.902 144 S CB 1.450 64.615 63.200 -0.057 0.000 1.104 144 S HN 0.393 nan 8.310 nan 0.000 0.454 145 V N 0.451 120.425 119.914 0.101 0.000 3.573 145 V HA 0.320 4.441 4.120 0.000 0.000 0.270 145 V C 0.673 176.749 176.094 -0.030 0.000 1.221 145 V CA 1.100 63.393 62.300 -0.012 0.000 1.163 145 V CB -0.476 31.190 31.823 -0.261 0.000 0.847 145 V HN 0.771 nan 8.190 nan 0.000 0.468 146 D N 2.106 122.505 120.400 -0.002 0.000 2.558 146 D HA 0.162 4.802 4.640 0.000 0.000 0.221 146 D C 0.295 176.621 176.300 0.043 0.000 1.143 146 D CA 0.106 54.138 54.000 0.053 0.000 1.010 146 D CB -0.241 40.606 40.800 0.077 0.000 1.068 146 D HN 0.483 nan 8.370 nan 0.000 0.511 147 S N 1.029 116.763 115.700 0.057 0.000 2.952 147 S HA -0.098 4.372 4.470 0.000 0.000 0.351 147 S C 1.887 176.505 174.600 0.030 0.000 1.211 147 S CA -0.470 57.763 58.200 0.054 0.000 1.002 147 S CB 1.129 64.374 63.200 0.075 0.000 0.702 147 S HN 0.333 nan 8.310 nan 0.000 0.495 148 V N 2.998 122.927 119.914 0.025 0.000 2.515 148 V HA -0.028 4.092 4.120 0.000 0.000 0.250 148 V C 1.056 177.162 176.094 0.019 0.000 1.058 148 V CA 1.713 64.021 62.300 0.014 0.000 1.064 148 V CB -0.571 31.258 31.823 0.011 0.000 0.675 148 V HN 0.828 nan 8.190 nan 0.000 0.461 149 K N -0.450 119.967 120.400 0.028 0.000 2.562 149 K HA 0.471 4.791 4.320 0.000 0.000 0.267 149 K C -1.044 175.580 176.600 0.040 0.000 0.938 149 K CA -0.197 56.107 56.287 0.029 0.000 0.840 149 K CB 2.318 34.837 32.500 0.032 0.000 1.390 149 K HN 0.201 nan 8.250 nan 0.000 0.428 150 T N -1.340 113.235 114.554 0.036 0.000 2.864 150 T HA 0.676 5.026 4.350 0.000 0.000 0.299 150 T C -1.454 173.289 174.700 0.072 0.000 1.166 150 T CA -0.784 61.354 62.100 0.063 0.000 1.007 150 T CB 1.707 70.581 68.868 0.010 0.000 1.219 150 T HN 0.360 nan 8.240 nan 0.000 0.506 151 V N 1.341 121.328 119.914 0.122 0.000 2.888 151 V HA 0.666 4.786 4.120 0.000 0.000 0.309 151 V C -2.943 173.279 176.094 0.214 0.000 1.114 151 V CA -2.464 59.914 62.300 0.131 0.000 0.940 151 V CB 2.317 34.206 31.823 0.110 0.000 1.021 151 V HN 0.885 nan 8.190 nan 0.000 0.426 152 P HA 0.194 nan 4.420 nan 0.000 0.264 152 P C -1.608 175.905 177.300 0.354 0.000 1.193 152 P CA 0.504 63.748 63.100 0.240 0.000 0.763 152 P CB 0.223 32.017 31.700 0.156 0.000 0.810 153 W N 3.734 125.124 121.300 0.151 0.000 3.032 153 W HA 0.539 5.199 4.660 -0.000 0.000 0.341 153 W C -1.523 175.076 176.519 0.132 0.000 1.202 153 W CA -0.754 56.679 57.345 0.148 0.000 1.132 153 W CB 1.446 31.016 29.460 0.182 0.000 1.465 153 W HN 0.162 nan 8.180 nan 0.000 0.576 154 N N 2.027 120.279 118.700 -0.746 0.000 2.504 154 N HA 0.327 5.067 4.740 0.000 0.000 0.280 154 N C -1.788 172.983 175.510 -1.231 0.000 1.052 154 N CA -0.225 52.407 53.050 -0.696 0.000 0.887 154 N CB 1.854 40.151 38.487 -0.316 0.000 1.323 154 N HN 0.283 nan 8.380 nan 0.000 0.509 155 S N 2.839 117.932 115.700 -1.012 0.000 2.465 155 S HA 0.407 4.877 4.470 0.000 0.000 0.279 155 S C -0.656 173.737 174.600 -0.346 0.000 1.201 155 S CA -0.501 57.199 58.200 -0.833 0.000 1.053 155 S CB 0.112 63.031 63.200 -0.468 0.000 0.953 155 S HN 0.338 nan 8.310 nan 0.000 0.488 156 V N 5.523 125.299 119.914 -0.229 0.000 2.328 156 V HA 0.329 4.449 4.120 0.000 0.000 0.278 156 V C 0.601 176.667 176.094 -0.047 0.000 1.021 156 V CA -0.760 61.471 62.300 -0.114 0.000 0.838 156 V CB 1.117 32.885 31.823 -0.092 0.000 0.999 156 V HN 0.937 nan 8.190 nan 0.000 0.447 157 S N 4.474 120.152 115.700 -0.036 0.000 2.575 157 S HA 0.324 4.795 4.470 0.000 0.000 0.295 157 S C 1.459 176.054 174.600 -0.008 0.000 1.267 157 S CA 1.018 59.209 58.200 -0.015 0.000 1.074 157 S CB -0.126 63.063 63.200 -0.017 0.000 0.829 157 S HN 1.970 nan 8.310 nan 0.000 0.497 158 G N 2.857 111.659 108.800 0.003 0.000 2.179 158 G HA2 -0.129 3.832 3.960 0.000 0.000 0.260 158 G HA3 -0.129 3.832 3.960 0.000 0.000 0.260 158 G C 0.198 175.099 174.900 0.001 0.000 0.977 158 G CA 0.133 45.235 45.100 0.003 0.000 0.641 158 G HN 1.529 nan 8.290 nan 0.000 0.533 159 A N 0.073 122.892 122.820 -0.001 0.000 2.309 159 A HA 0.743 5.063 4.320 0.000 0.000 0.298 159 A C 0.429 177.991 177.584 -0.036 0.000 1.165 159 A CA -0.102 51.925 52.037 -0.017 0.000 0.821 159 A CB 1.450 20.437 19.000 -0.023 0.000 1.102 159 A HN 1.072 nan 8.150 nan 0.000 0.500 160 V N 3.805 123.685 119.914 -0.056 0.000 2.470 160 V HA 0.182 4.302 4.120 0.000 0.000 0.276 160 V C 0.192 176.171 176.094 -0.192 0.000 1.040 160 V CA 0.077 62.315 62.300 -0.104 0.000 1.008 160 V CB 0.807 32.590 31.823 -0.067 0.000 0.990 160 V HN 0.593 nan 8.190 nan 0.000 0.477 161 V N 6.267 125.935 119.914 -0.411 0.000 2.532 161 V HA 0.456 4.576 4.120 0.000 0.000 0.295 161 V C 0.080 175.833 176.094 -0.569 0.000 1.041 161 V CA -0.957 61.007 62.300 -0.561 0.000 0.926 161 V CB 1.820 33.010 31.823 -1.056 0.000 0.992 161 V HN 0.791 nan 8.190 nan 0.000 0.457 162 K N 2.832 123.013 120.400 -0.365 0.000 2.292 162 K HA 0.771 5.091 4.320 0.000 0.000 0.257 162 K C -1.437 174.971 176.600 -0.320 0.000 0.940 162 K CA -0.568 55.541 56.287 -0.297 0.000 0.811 162 K CB 2.260 34.658 32.500 -0.169 0.000 1.120 162 K HN 0.436 nan 8.250 nan 0.000 0.428 163 V N 1.909 121.550 119.914 -0.456 0.000 2.735 163 V HA 0.434 4.554 4.120 0.000 0.000 0.310 163 V C -0.533 175.269 176.094 -0.486 0.000 1.061 163 V CA -0.702 61.299 62.300 -0.498 0.000 0.913 163 V CB 2.250 33.612 31.823 -0.768 0.000 1.005 163 V HN 0.775 nan 8.190 nan 0.000 0.428 164 T N 3.412 117.816 114.554 -0.249 0.000 2.848 164 T HA 0.687 5.037 4.350 0.000 0.000 0.285 164 T C -0.849 173.823 174.700 -0.048 0.000 0.995 164 T CA -0.380 61.636 62.100 -0.139 0.000 0.970 164 T CB 1.734 70.554 68.868 -0.080 0.000 0.976 164 T HN 0.380 nan 8.240 nan 0.000 0.441 165 V N 4.473 124.400 119.914 0.023 0.000 2.656 165 V HA 0.631 4.751 4.120 0.000 0.000 0.307 165 V C -0.698 175.462 176.094 0.109 0.000 1.051 165 V CA -0.814 61.566 62.300 0.133 0.000 0.893 165 V CB 1.998 34.003 31.823 0.303 0.000 0.999 165 V HN 0.796 nan 8.190 nan 0.000 0.426 166 I N 4.093 124.696 120.570 0.054 0.000 2.499 166 I HA 0.416 4.586 4.170 0.000 0.000 0.288 166 I C -1.700 174.350 176.117 -0.111 0.000 1.048 166 I CA -0.701 60.566 61.300 -0.056 0.000 1.062 166 I CB 2.129 40.092 38.000 -0.062 0.000 1.238 166 I HN 0.628 nan 8.210 nan 0.000 0.426 167 Y N 5.431 125.420 120.300 -0.517 0.000 2.345 167 Y HA 0.387 4.937 4.550 0.000 0.000 0.331 167 Y C -0.706 174.982 175.900 -0.354 0.000 0.959 167 Y CA -1.055 56.720 58.100 -0.542 0.000 1.204 167 Y CB 1.266 39.058 38.460 -1.114 0.000 1.135 167 Y HN 0.531 nan 8.280 nan 0.000 0.477 168 D N 2.981 122.974 120.400 -0.678 0.000 2.359 168 D HA 0.168 4.808 4.640 0.000 0.000 0.230 168 D C 0.829 176.725 176.300 -0.674 0.000 1.118 168 D CA 0.140 53.840 54.000 -0.499 0.000 0.844 168 D CB 1.306 41.921 40.800 -0.308 0.000 1.059 168 D HN 0.542 nan 8.370 nan 0.000 0.493 169 S N 2.124 117.559 115.700 -0.442 0.000 2.402 169 S HA -0.218 4.252 4.470 0.000 0.000 0.229 169 S C 2.009 176.496 174.600 -0.189 0.000 1.021 169 S CA 1.093 59.121 58.200 -0.287 0.000 0.974 169 S CB -0.613 62.561 63.200 -0.044 0.000 0.800 169 S HN 0.493 nan 8.310 nan 0.000 0.484 170 S N 2.387 117.993 115.700 -0.157 0.000 2.383 170 S HA -0.161 4.309 4.470 0.000 0.000 0.229 170 S C 1.956 176.489 174.600 -0.113 0.000 1.030 170 S CA 1.714 59.852 58.200 -0.104 0.000 1.002 170 S CB -1.501 61.647 63.200 -0.086 0.000 0.829 170 S HN 0.858 nan 8.310 nan 0.000 0.467 171 T N -2.355 112.102 114.554 -0.162 0.000 3.001 171 T HA 0.383 4.733 4.350 0.000 0.000 0.251 171 T C 0.485 175.095 174.700 -0.149 0.000 1.040 171 T CA 0.040 62.060 62.100 -0.133 0.000 0.985 171 T CB -0.417 68.379 68.868 -0.119 0.000 1.011 171 T HN 0.467 nan 8.240 nan 0.000 0.509 172 K N 1.014 121.257 120.400 -0.262 0.000 3.230 172 K HA -0.123 4.197 4.320 0.000 0.000 0.285 172 K C -0.619 175.902 176.600 -0.132 0.000 1.196 172 K CA 0.729 56.889 56.287 -0.213 0.000 0.838 172 K CB -2.432 30.066 32.500 -0.003 0.000 1.262 172 K HN 0.460 nan 8.250 nan 0.000 0.492 173 T N 1.220 115.610 114.554 -0.273 0.000 2.845 173 T HA 0.428 4.778 4.350 0.000 0.000 0.288 173 T C -0.344 174.353 174.700 -0.004 0.000 0.980 173 T CA -0.622 61.424 62.100 -0.090 0.000 1.071 173 T CB 1.270 70.081 68.868 -0.096 0.000 0.941 173 T HN 0.192 nan 8.240 nan 0.000 0.487 174 L N 3.482 124.817 121.223 0.187 0.000 2.295 174 L HA 0.557 4.897 4.340 0.000 0.000 0.281 174 L C -0.349 176.609 176.870 0.146 0.000 1.018 174 L CA -0.031 54.975 54.840 0.277 0.000 0.841 174 L CB 1.061 43.315 42.059 0.325 0.000 1.218 174 L HN 0.503 nan 8.230 nan 0.000 0.424 175 S N 3.552 119.312 115.700 0.100 0.000 2.489 175 S HA 0.804 5.274 4.470 0.000 0.000 0.291 175 S C -0.748 173.906 174.600 0.089 0.000 1.151 175 S CA -0.531 57.710 58.200 0.068 0.000 1.082 175 S CB 1.609 64.822 63.200 0.023 0.000 1.019 175 S HN 0.416 nan 8.310 nan 0.000 0.492 176 V N 2.217 122.177 119.914 0.078 0.000 2.531 176 V HA 0.764 4.884 4.120 0.000 0.000 0.301 176 V C -0.322 175.802 176.094 0.049 0.000 1.034 176 V CA -0.824 61.525 62.300 0.081 0.000 0.865 176 V CB 1.492 33.371 31.823 0.094 0.000 0.995 176 V HN 0.938 nan 8.190 nan 0.000 0.424 177 A N 4.574 127.413 122.820 0.032 0.000 2.285 177 A HA 0.801 5.121 4.320 0.000 0.000 0.310 177 A C -0.725 176.866 177.584 0.011 0.000 1.266 177 A CA -0.500 51.549 52.037 0.019 0.000 0.832 177 A CB 1.184 20.185 19.000 0.001 0.000 1.163 177 A HN 0.689 nan 8.150 nan 0.000 0.499 178 V N 2.968 122.903 119.914 0.036 0.000 2.350 178 V HA 0.344 4.464 4.120 0.000 0.000 0.276 178 V C 0.336 176.462 176.094 0.053 0.000 1.028 178 V CA -0.161 62.162 62.300 0.038 0.000 0.860 178 V CB 1.313 33.163 31.823 0.045 0.000 0.990 178 V HN 0.846 nan 8.190 nan 0.000 0.453 179 T N 5.515 120.069 114.554 0.001 0.000 2.733 179 T HA 0.327 4.677 4.350 0.000 0.000 0.294 179 T C 0.161 174.877 174.700 0.028 0.000 0.956 179 T CA -0.269 61.837 62.100 0.010 0.000 0.987 179 T CB 0.250 69.098 68.868 -0.032 0.000 0.920 179 T HN 0.692 nan 8.240 nan 0.000 0.470 180 N N 1.754 120.506 118.700 0.087 0.000 2.434 180 N HA 0.191 4.931 4.740 0.000 0.000 0.266 180 N C 1.131 176.656 175.510 0.025 0.000 1.223 180 N CA -0.624 52.483 53.050 0.095 0.000 0.972 180 N CB 0.595 39.169 38.487 0.144 0.000 1.207 180 N HN 0.526 nan 8.380 nan 0.000 0.525 181 D N 0.201 120.605 120.400 0.007 0.000 2.133 181 D HA -0.236 4.404 4.640 0.000 0.000 0.192 181 D C 0.901 177.198 176.300 -0.004 0.000 1.001 181 D CA 1.527 55.520 54.000 -0.012 0.000 0.844 181 D CB -0.193 40.596 40.800 -0.018 0.000 0.944 181 D HN 0.761 nan 8.370 nan 0.000 0.447 182 N N -1.746 116.956 118.700 0.004 0.000 2.515 182 N HA 0.013 4.753 4.740 0.000 0.000 0.191 182 N C 1.310 176.826 175.510 0.011 0.000 1.182 182 N CA 0.645 53.698 53.050 0.006 0.000 0.879 182 N CB 0.303 38.794 38.487 0.006 0.000 0.984 182 N HN 0.270 nan 8.380 nan 0.000 0.453 183 G N 0.153 108.961 108.800 0.013 0.000 2.195 183 G HA2 -0.249 3.711 3.960 0.000 0.000 0.246 183 G HA3 -0.249 3.711 3.960 0.000 0.000 0.246 183 G C -0.580 174.335 174.900 0.026 0.000 0.984 183 G CA 0.191 45.299 45.100 0.014 0.000 0.633 183 G HN 0.464 nan 8.290 nan 0.000 0.525 184 D N 0.932 121.356 120.400 0.040 0.000 2.341 184 D HA 0.554 5.194 4.640 0.000 0.000 0.245 184 D C 1.164 177.510 176.300 0.076 0.000 1.106 184 D CA 0.217 54.250 54.000 0.055 0.000 0.905 184 D CB 1.182 42.020 40.800 0.063 0.000 1.202 184 D HN 0.775 nan 8.370 nan 0.000 0.426 185 I N -2.182 118.432 120.570 0.072 0.000 2.562 185 I HA 0.589 4.759 4.170 0.000 0.000 0.301 185 I C -0.613 175.567 176.117 0.105 0.000 1.003 185 I CA -0.583 60.765 61.300 0.081 0.000 1.127 185 I CB 2.117 40.146 38.000 0.048 0.000 1.304 185 I HN -0.004 nan 8.210 nan 0.000 0.446 186 T N 3.209 117.837 114.554 0.123 0.000 2.824 186 T HA 0.599 4.949 4.350 0.000 0.000 0.282 186 T C -0.106 174.641 174.700 0.080 0.000 0.993 186 T CA -0.571 61.608 62.100 0.131 0.000 0.967 186 T CB 1.690 70.684 68.868 0.210 0.000 0.960 186 T HN 0.893 nan 8.240 nan 0.000 0.441 187 T N 0.349 114.944 114.554 0.068 0.000 2.916 187 T HA 0.864 5.214 4.350 0.000 0.000 0.292 187 T C -0.737 173.991 174.700 0.047 0.000 1.055 187 T CA -0.922 61.207 62.100 0.049 0.000 1.009 187 T CB 1.692 70.584 68.868 0.040 0.000 1.118 187 T HN 0.687 nan 8.240 nan 0.000 0.497 188 I N 0.373 120.968 120.570 0.041 0.000 2.743 188 I HA 0.660 4.830 4.170 0.000 0.000 0.292 188 I C -1.699 174.446 176.117 0.047 0.000 1.343 188 I CA -0.769 60.556 61.300 0.041 0.000 1.038 188 I CB 1.645 39.665 38.000 0.033 0.000 1.311 188 I HN 1.199 nan 8.210 nan 0.000 0.426 189 A N 5.164 128.011 122.820 0.046 0.000 2.498 189 A HA 0.914 5.234 4.320 0.000 0.000 0.298 189 A C -1.444 176.171 177.584 0.053 0.000 1.075 189 A CA -0.440 51.627 52.037 0.051 0.000 0.714 189 A CB 2.073 21.093 19.000 0.034 0.000 1.299 189 A HN 0.597 nan 8.150 nan 0.000 0.407 190 Q N 0.385 120.225 119.800 0.067 0.000 2.352 190 Q HA 0.484 4.824 4.340 0.000 0.000 0.270 190 Q C -2.062 173.987 176.000 0.081 0.000 1.006 190 Q CA -0.391 55.451 55.803 0.065 0.000 0.880 190 Q CB 1.976 30.755 28.738 0.068 0.000 1.392 190 Q HN 0.737 nan 8.270 nan 0.000 0.401 191 V N 3.787 123.736 119.914 0.058 0.000 2.455 191 V HA 0.536 4.656 4.120 0.000 0.000 0.273 191 V C -0.505 175.639 176.094 0.083 0.000 1.045 191 V CA -0.231 62.106 62.300 0.062 0.000 0.976 191 V CB 1.104 32.942 31.823 0.025 0.000 0.993 191 V HN 0.600 nan 8.190 nan 0.000 0.475 192 V N 4.237 124.240 119.914 0.149 0.000 2.488 192 V HA 0.286 4.406 4.120 0.000 0.000 0.293 192 V C -0.459 175.729 176.094 0.156 0.000 1.027 192 V CA -0.764 61.610 62.300 0.123 0.000 0.862 192 V CB 1.969 33.858 31.823 0.110 0.000 1.008 192 V HN 0.857 nan 8.190 nan 0.000 0.428 193 D N 4.325 124.764 120.400 0.064 0.000 2.359 193 D HA 0.242 4.882 4.640 0.000 0.000 0.250 193 D C 1.037 177.316 176.300 -0.035 0.000 1.264 193 D CA 0.116 54.134 54.000 0.030 0.000 0.911 193 D CB 1.103 41.880 40.800 -0.038 0.000 1.056 193 D HN 0.442 nan 8.370 nan 0.000 0.499 194 L N 3.709 124.923 121.223 -0.015 0.000 2.027 194 L HA -0.137 4.203 4.340 0.000 0.000 0.206 194 L C 2.465 179.169 176.870 -0.275 0.000 1.074 194 L CA 0.870 55.650 54.840 -0.099 0.000 0.745 194 L CB -0.398 41.625 42.059 -0.060 0.000 0.898 194 L HN 0.436 nan 8.230 nan 0.000 0.433 195 K N 0.513 120.603 120.400 -0.516 0.000 2.189 195 K HA -0.262 4.058 4.320 0.000 0.000 0.207 195 K C 1.811 177.875 176.600 -0.893 0.000 1.046 195 K CA 1.734 57.266 56.287 -1.257 0.000 0.928 195 K CB -0.036 31.905 32.500 -0.932 0.000 0.720 195 K HN 0.358 nan 8.250 nan 0.000 0.458 196 A N -0.059 122.515 122.820 -0.410 0.000 2.115 196 A HA 0.060 4.380 4.320 0.000 0.000 0.211 196 A C 1.411 178.929 177.584 -0.111 0.000 1.169 196 A CA 0.356 52.254 52.037 -0.231 0.000 0.787 196 A CB 0.204 19.113 19.000 -0.151 0.000 0.858 196 A HN 0.101 nan 8.150 nan 0.000 0.474 197 K N -0.675 119.672 120.400 -0.088 0.000 2.353 197 K HA 0.439 4.759 4.320 0.000 0.000 0.195 197 K C -0.225 176.442 176.600 0.111 0.000 1.031 197 K CA 0.321 56.606 56.287 -0.004 0.000 1.079 197 K CB 0.281 32.759 32.500 -0.036 0.000 0.857 197 K HN 0.424 nan 8.250 nan 0.000 0.535 198 L N 1.072 122.359 121.223 0.106 0.000 2.409 198 L HA 0.418 4.758 4.340 0.000 0.000 0.255 198 L C -2.582 174.554 176.870 0.443 0.000 1.027 198 L CA -2.235 52.723 54.840 0.196 0.000 0.834 198 L CB 2.741 44.855 42.059 0.092 0.000 1.426 198 L HN -0.194 nan 8.230 nan 0.000 0.411 199 P HA 0.157 nan 4.420 nan 0.000 0.276 199 P C -0.232 177.183 177.300 0.191 0.000 1.252 199 P CA -0.308 62.982 63.100 0.317 0.000 0.802 199 P CB 0.925 32.680 31.700 0.092 0.000 1.035 200 E N 0.466 120.364 120.200 -0.504 0.000 2.187 200 E HA -0.183 4.167 4.350 0.000 0.000 0.199 200 E C 0.311 176.678 176.600 -0.389 0.000 1.004 200 E CA 1.314 57.053 56.400 -1.101 0.000 0.813 200 E CB -0.106 29.011 29.700 -0.973 0.000 0.736 200 E HN 0.397 nan 8.360 nan 0.000 0.468 201 R N 0.475 120.860 120.500 -0.192 0.000 2.437 201 R HA 0.355 4.695 4.340 0.000 0.000 0.310 201 R C -0.489 175.772 176.300 -0.066 0.000 0.955 201 R CA -0.475 55.572 56.100 -0.089 0.000 0.851 201 R CB 2.030 32.279 30.300 -0.085 0.000 1.161 201 R HN -0.069 nan 8.270 nan 0.000 0.446 202 V N -1.191 118.684 119.914 -0.066 0.000 3.119 202 V HA 0.669 4.789 4.120 0.000 0.000 0.311 202 V C -0.768 175.219 176.094 -0.180 0.000 1.259 202 V CA -1.113 61.093 62.300 -0.157 0.000 1.067 202 V CB 2.363 34.032 31.823 -0.258 0.000 1.123 202 V HN 0.594 nan 8.190 nan 0.000 0.463 203 K N 0.367 120.595 120.400 -0.286 0.000 2.427 203 K HA 0.666 4.986 4.320 0.000 0.000 0.252 203 K C -1.891 174.430 176.600 -0.464 0.000 0.931 203 K CA -0.323 55.826 56.287 -0.230 0.000 0.793 203 K CB 2.289 34.700 32.500 -0.147 0.000 1.211 203 K HN 0.591 nan 8.250 nan 0.000 0.426 204 F N 0.315 120.109 119.950 -0.259 0.000 2.432 204 F HA 0.692 5.219 4.527 -0.000 0.000 0.329 204 F C 1.028 176.568 175.800 -0.433 0.000 1.076 204 F CA 0.130 57.892 58.000 -0.398 0.000 1.018 204 F CB 2.104 40.955 39.000 -0.248 0.000 1.201 204 F HN 0.663 nan 8.300 nan 0.000 0.489 205 G N 0.686 108.978 108.800 -0.846 0.000 2.340 205 G HA2 0.486 4.446 3.960 0.000 0.000 0.299 205 G HA3 0.486 4.446 3.960 0.000 0.000 0.299 205 G C -2.216 171.772 174.900 -1.519 0.000 1.291 205 G CA -0.898 43.515 45.100 -1.145 0.000 0.841 205 G HN 0.344 nan 8.290 nan 0.000 0.500 206 F N -0.009 119.610 119.950 -0.552 0.000 2.563 206 F HA 0.830 5.357 4.527 -0.000 0.000 0.316 206 F C 0.507 176.354 175.800 0.078 0.000 1.076 206 F CA -0.806 57.051 58.000 -0.239 0.000 0.921 206 F CB 2.774 41.546 39.000 -0.380 0.000 1.209 206 F HN 0.546 nan 8.300 nan 0.000 0.462 207 S N 1.255 117.133 115.700 0.297 0.000 2.541 207 S HA 0.917 5.388 4.470 0.000 0.000 0.271 207 S C -1.517 173.023 174.600 -0.100 0.000 1.133 207 S CA -0.345 57.891 58.200 0.061 0.000 0.876 207 S CB 1.559 64.682 63.200 -0.129 0.000 1.105 207 S HN 1.040 nan 8.310 nan 0.000 0.470 208 A N 1.980 124.675 122.820 -0.209 0.000 2.594 208 A HA 0.912 5.232 4.320 0.000 0.000 0.295 208 A C -0.834 176.539 177.584 -0.350 0.000 1.071 208 A CA -0.414 51.391 52.037 -0.387 0.000 0.685 208 A CB 1.564 20.134 19.000 -0.717 0.000 1.285 208 A HN 1.701 nan 8.150 nan 0.000 0.405 209 S N -0.017 115.489 115.700 -0.324 0.000 2.537 209 S HA 0.844 5.314 4.470 0.000 0.000 0.270 209 S C -0.160 174.395 174.600 -0.075 0.000 1.142 209 S CA -0.103 57.993 58.200 -0.173 0.000 0.870 209 S CB 1.242 64.366 63.200 -0.125 0.000 1.112 209 S HN 2.071 nan 8.310 nan 0.000 0.466 210 G N 0.747 109.528 108.800 -0.031 0.000 2.644 210 G HA2 0.742 4.702 3.960 0.000 0.000 0.307 210 G HA3 0.742 4.702 3.960 0.000 0.000 0.307 210 G C -0.057 174.827 174.900 -0.027 0.000 1.250 210 G CA -0.319 44.780 45.100 -0.001 0.000 0.996 210 G HN 1.218 nan 8.290 nan 0.000 0.489 211 S N -0.858 114.817 115.700 -0.041 0.000 3.617 211 S HA 0.422 4.892 4.470 0.000 0.000 0.220 211 S C 1.459 176.059 174.600 -0.001 0.000 1.040 211 S CA -0.437 57.745 58.200 -0.031 0.000 1.454 211 S CB 0.176 63.336 63.200 -0.068 0.000 1.045 211 S HN 0.453 nan 8.310 nan 0.000 0.658 212 L N 0.067 121.298 121.223 0.014 0.000 2.185 212 L HA 0.381 4.721 4.340 0.000 0.000 0.198 212 L C 2.081 179.027 176.870 0.127 0.000 1.079 212 L CA 1.175 56.049 54.840 0.055 0.000 0.780 212 L CB -0.605 41.474 42.059 0.033 0.000 0.955 212 L HN 0.793 nan 8.230 nan 0.000 0.462 213 G N -0.993 107.852 108.800 0.074 0.000 2.986 213 G HA2 0.154 4.114 3.960 0.000 0.000 0.213 213 G HA3 0.154 4.114 3.960 0.000 0.000 0.213 213 G C 0.575 175.574 174.900 0.164 0.000 1.156 213 G CA 0.432 45.587 45.100 0.093 0.000 0.763 213 G HN 0.428 nan 8.290 nan 0.000 0.547 214 G N 0.504 109.334 108.800 0.049 0.000 2.522 214 G HA2 0.630 4.590 3.960 0.000 0.000 0.318 214 G HA3 0.630 4.590 3.960 0.000 0.000 0.318 214 G C -0.551 174.333 174.900 -0.026 0.000 1.192 214 G CA -0.685 44.392 45.100 -0.038 0.000 0.988 214 G HN 0.229 nan 8.290 nan 0.000 0.480 215 R N 1.283 121.767 120.500 -0.027 0.000 2.698 215 R HA 0.632 4.973 4.340 0.000 0.000 0.275 215 R C -0.693 175.524 176.300 -0.139 0.000 1.001 215 R CA -0.881 55.138 56.100 -0.137 0.000 0.896 215 R CB 2.506 32.575 30.300 -0.386 0.000 1.218 215 R HN 0.764 nan 8.270 nan 0.000 0.462 216 Q N 1.358 121.065 119.800 -0.156 0.000 2.630 216 Q HA 0.462 4.802 4.340 0.000 0.000 0.295 216 Q C -1.241 174.532 176.000 -0.379 0.000 0.944 216 Q CA -0.964 54.687 55.803 -0.253 0.000 0.766 216 Q CB 1.348 29.918 28.738 -0.280 0.000 1.471 216 Q HN 0.468 nan 8.270 nan 0.000 0.416 217 I N 2.031 122.414 120.570 -0.311 0.000 2.371 217 I HA 0.278 4.448 4.170 0.000 0.000 0.290 217 I C -0.880 175.056 176.117 -0.303 0.000 1.028 217 I CA -0.499 60.671 61.300 -0.217 0.000 1.345 217 I CB 0.366 38.307 38.000 -0.098 0.000 1.407 217 I HN 0.537 nan 8.210 nan 0.000 0.501 218 H N 6.553 125.609 119.070 -0.022 0.000 2.589 218 H HA 0.654 5.210 4.556 0.000 0.000 0.335 218 H C -0.911 174.397 175.328 -0.033 0.000 1.019 218 H CA -0.527 55.505 56.048 -0.027 0.000 1.213 218 H CB 1.231 30.956 29.762 -0.062 0.000 1.472 218 H HN 0.385 nan 8.280 nan 0.000 0.508 219 L N 3.591 124.873 121.223 0.098 0.000 2.381 219 L HA 0.481 4.821 4.340 0.000 0.000 0.268 219 L C -0.747 176.132 176.870 0.016 0.000 0.997 219 L CA -0.919 53.947 54.840 0.044 0.000 0.818 219 L CB 2.135 44.226 42.059 0.053 0.000 1.310 219 L HN 0.498 nan 8.230 nan 0.000 0.416 220 I N 2.210 122.734 120.570 -0.077 0.000 2.354 220 I HA 0.357 4.527 4.170 0.000 0.000 0.292 220 I C 0.721 176.877 176.117 0.065 0.000 0.989 220 I CA -0.119 61.092 61.300 -0.148 0.000 1.188 220 I CB 1.716 39.431 38.000 -0.474 0.000 1.342 220 I HN 0.726 nan 8.210 nan 0.000 0.457 221 R N 2.907 123.504 120.500 0.161 0.000 2.225 221 R HA 0.166 4.506 4.340 0.000 0.000 0.194 221 R C 0.061 176.587 176.300 0.376 0.000 0.957 221 R CA 0.302 56.549 56.100 0.245 0.000 1.042 221 R CB 0.478 30.862 30.300 0.141 0.000 1.004 221 R HN 0.780 nan 8.270 nan 0.000 0.509 222 S N -1.506 114.446 115.700 0.421 0.000 2.567 222 S HA 0.487 4.957 4.470 0.000 0.000 0.270 222 S C -2.118 172.898 174.600 0.694 0.000 1.152 222 S CA -1.005 57.476 58.200 0.469 0.000 0.835 222 S CB 1.928 65.293 63.200 0.275 0.000 1.115 222 S HN 0.241 nan 8.310 nan 0.000 0.459 223 W N 2.282 123.884 121.300 0.503 0.000 3.651 223 W HA 0.620 5.280 4.660 -0.000 0.000 0.322 223 W C -1.367 175.424 176.519 0.453 0.000 1.132 223 W CA -0.391 57.326 57.345 0.620 0.000 1.277 223 W CB 1.445 31.468 29.460 0.938 0.000 1.249 223 W HN 1.165 nan 8.180 nan 0.000 0.448 224 S N 4.690 120.574 115.700 0.307 0.000 2.513 224 S HA 0.888 5.359 4.470 0.000 0.000 0.299 224 S C -1.371 172.988 174.600 -0.402 0.000 1.087 224 S CA -0.598 57.510 58.200 -0.153 0.000 1.012 224 S CB 2.579 65.734 63.200 -0.074 0.000 1.044 224 S HN 0.547 nan 8.310 nan 0.000 0.485 225 F N 0.731 120.013 119.950 -1.114 0.000 2.619 225 F HA 0.703 5.230 4.527 0.000 0.000 0.308 225 F C -1.315 173.961 175.800 -0.873 0.000 1.097 225 F CA -0.073 57.239 58.000 -1.148 0.000 0.953 225 F CB 2.252 40.015 39.000 -2.060 0.000 1.287 225 F HN 0.720 nan 8.300 nan 0.000 0.446 226 T N 3.039 116.832 114.554 -1.268 0.000 3.483 226 T HA 0.440 4.790 4.350 0.000 0.000 0.329 226 T C -1.442 172.784 174.700 -0.789 0.000 1.014 226 T CA -0.840 60.807 62.100 -0.754 0.000 1.056 226 T CB 1.231 69.853 68.868 -0.409 0.000 1.090 226 T HN 0.681 nan 8.240 nan 0.000 0.460 227 S N 1.882 117.313 115.700 -0.449 0.000 2.532 227 S HA 0.902 5.372 4.470 0.000 0.000 0.301 227 S C -0.646 173.961 174.600 0.011 0.000 1.083 227 S CA -0.816 57.317 58.200 -0.112 0.000 1.025 227 S CB 2.024 65.336 63.200 0.186 0.000 1.056 227 S HN 0.514 nan 8.310 nan 0.000 0.494 228 T N 2.513 117.105 114.554 0.064 0.000 3.011 228 T HA 0.507 4.857 4.350 0.000 0.000 0.303 228 T C -1.484 173.274 174.700 0.098 0.000 0.997 228 T CA -0.450 61.685 62.100 0.057 0.000 1.007 228 T CB 1.194 70.068 68.868 0.009 0.000 1.017 228 T HN 0.649 nan 8.240 nan 0.000 0.443 229 L N 4.458 125.743 121.223 0.105 0.000 2.341 229 L HA 0.678 5.018 4.340 0.000 0.000 0.278 229 L C -0.885 176.034 176.870 0.081 0.000 1.005 229 L CA -0.715 54.196 54.840 0.118 0.000 0.818 229 L CB 0.947 43.092 42.059 0.143 0.000 1.259 229 L HN 0.657 nan 8.230 nan 0.000 0.418 230 I N 4.037 124.651 120.570 0.074 0.000 2.416 230 I HA 0.207 4.377 4.170 0.000 0.000 0.288 230 I C 0.272 176.422 176.117 0.056 0.000 1.051 230 I CA -0.119 61.213 61.300 0.053 0.000 1.375 230 I CB 1.219 39.245 38.000 0.042 0.000 1.407 230 I HN 0.744 nan 8.210 nan 0.000 0.516 231 T N 0.900 115.480 114.554 0.043 0.000 3.278 231 T HA 0.387 4.737 4.350 0.000 0.000 0.246 231 T C -0.096 174.622 174.700 0.031 0.000 1.281 231 T CA -0.581 61.543 62.100 0.039 0.000 1.281 231 T CB 0.174 69.063 68.868 0.034 0.000 1.064 231 T HN 0.729 nan 8.240 nan 0.000 0.628 232 T N 0.000 114.573 114.554 0.031 0.000 3.816 232 T HA 0.000 4.350 4.350 0.000 0.000 0.228 232 T CA 0.000 62.115 62.100 0.025 0.000 1.349 232 T CB 0.000 68.879 68.868 0.019 0.000 0.612 232 T HN 0.000 nan 8.240 nan 0.000 0.658