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 1rit_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 0.000 177.599 177.584 0.026 0.000 1.274 1 A CA 0.000 52.051 52.037 0.023 0.000 0.836 1 A CB 0.000 19.014 19.000 0.023 0.000 0.831 2 E N 0.875 121.097 120.200 0.037 0.000 2.052 2 E HA 0.539 4.888 4.350 -0.001 0.000 0.283 2 E C -0.780 175.850 176.600 0.050 0.000 1.071 2 E CA 0.077 56.503 56.400 0.043 0.000 0.851 2 E CB 0.579 30.309 29.700 0.050 0.000 1.066 2 E HN 0.526 nan 8.360 nan 0.000 0.396 3 T N 3.311 117.889 114.554 0.039 0.000 2.861 3 T HA 0.393 4.742 4.350 -0.001 0.000 0.287 3 T C -0.797 173.929 174.700 0.044 0.000 1.003 3 T CA -0.660 61.460 62.100 0.035 0.000 0.977 3 T CB 1.505 70.375 68.868 0.003 0.000 0.996 3 T HN 0.214 nan 8.240 nan 0.000 0.448 4 V N 2.773 122.726 119.914 0.065 0.000 2.459 4 V HA 0.858 4.978 4.120 -0.001 0.000 0.295 4 V C -0.158 175.944 176.094 0.014 0.000 1.029 4 V CA -0.861 61.493 62.300 0.090 0.000 0.874 4 V CB 1.378 33.308 31.823 0.178 0.000 0.985 4 V HN 1.063 nan 8.190 nan 0.000 0.438 5 S N 4.527 120.205 115.700 -0.035 0.000 2.626 5 S HA 0.819 5.288 4.470 -0.001 0.000 0.275 5 S C -1.064 173.430 174.600 -0.176 0.000 1.175 5 S CA -0.736 57.344 58.200 -0.200 0.000 0.982 5 S CB 1.292 64.384 63.200 -0.180 0.000 1.093 5 S HN 0.928 nan 8.310 nan 0.000 0.472 6 F N 0.519 120.267 119.950 -0.337 0.000 2.664 6 F HA 0.936 5.463 4.527 -0.001 0.000 0.329 6 F C -0.635 174.830 175.800 -0.558 0.000 1.090 6 F CA -1.118 56.590 58.000 -0.486 0.000 0.978 6 F CB 1.188 39.798 39.000 -0.650 0.000 1.378 6 F HN 0.658 nan 8.300 nan 0.000 0.495 7 N N 0.018 118.447 118.700 -0.452 0.000 2.537 7 N HA 0.468 5.207 4.740 -0.001 0.000 0.281 7 N C -2.394 172.842 175.510 -0.457 0.000 1.097 7 N CA -0.401 52.417 53.050 -0.386 0.000 0.964 7 N CB 1.133 39.490 38.487 -0.218 0.000 1.588 7 N HN 0.578 nan 8.380 nan 0.000 0.511 8 F N 2.140 122.134 119.950 0.074 0.000 2.460 8 F HA 0.490 5.016 4.527 -0.001 0.000 0.341 8 F C 1.128 176.847 175.800 -0.135 0.000 1.130 8 F CA -0.850 57.083 58.000 -0.112 0.000 0.962 8 F CB 1.710 40.553 39.000 -0.263 0.000 1.171 8 F HN 0.451 nan 8.300 nan 0.000 0.436 9 N N 0.725 119.434 118.700 0.015 0.000 2.254 9 N HA 0.052 4.791 4.740 -0.001 0.000 0.190 9 N C -0.170 175.318 175.510 -0.036 0.000 1.107 9 N CA 0.302 53.365 53.050 0.021 0.000 0.869 9 N CB 0.731 39.234 38.487 0.027 0.000 0.983 9 N HN 0.613 nan 8.380 nan 0.000 0.487 10 S N -0.988 114.593 115.700 -0.198 0.000 2.615 10 S HA 0.708 5.178 4.470 -0.001 0.000 0.269 10 S C -1.287 173.019 174.600 -0.490 0.000 1.161 10 S CA -0.794 57.306 58.200 -0.167 0.000 0.817 10 S CB 1.470 64.663 63.200 -0.011 0.000 1.131 10 S HN -0.072 nan 8.310 nan 0.000 0.467 11 F N 0.624 120.638 119.950 0.107 0.000 2.640 11 F HA 0.872 5.399 4.527 -0.001 0.000 0.324 11 F C 0.087 175.935 175.800 0.079 0.000 1.077 11 F CA -0.172 57.875 58.000 0.080 0.000 0.965 11 F CB 2.431 41.480 39.000 0.082 0.000 1.351 11 F HN 1.033 nan 8.300 nan 0.000 0.487 12 S N -0.783 115.095 115.700 0.297 0.000 2.570 12 S HA 0.370 4.839 4.470 -0.001 0.000 0.286 12 S C -1.481 173.262 174.600 0.238 0.000 1.143 12 S CA -1.239 57.078 58.200 0.194 0.000 0.921 12 S CB 1.009 64.284 63.200 0.125 0.000 1.108 12 S HN 0.620 nan 8.310 nan 0.000 0.456 13 E N 0.992 121.313 120.200 0.201 0.000 2.442 13 E HA 0.417 4.766 4.350 -0.001 0.000 0.260 13 E C 1.357 178.064 176.600 0.178 0.000 1.148 13 E CA 0.496 57.061 56.400 0.276 0.000 0.976 13 E CB -0.029 29.751 29.700 0.134 0.000 0.967 13 E HN 1.507 nan 8.360 nan 0.000 0.454 14 G N 1.631 110.523 108.800 0.155 0.000 2.225 14 G HA2 -0.374 3.586 3.960 -0.001 0.000 0.254 14 G HA3 -0.374 3.586 3.960 -0.001 0.000 0.254 14 G C 0.148 175.070 174.900 0.036 0.000 0.988 14 G CA 0.364 45.508 45.100 0.072 0.000 0.625 14 G HN 0.686 nan 8.290 nan 0.000 0.527 15 N N 1.692 120.416 118.700 0.040 0.000 2.420 15 N HA 0.381 5.121 4.740 -0.001 0.000 0.262 15 N C -0.299 175.165 175.510 -0.075 0.000 1.144 15 N CA -0.972 52.079 53.050 0.001 0.000 0.952 15 N CB 1.094 39.594 38.487 0.021 0.000 1.081 15 N HN 0.110 nan 8.380 nan 0.000 0.480 16 P HA -0.095 nan 4.420 nan 0.000 0.231 16 P C 0.464 177.652 177.300 -0.187 0.000 1.158 16 P CA 0.613 63.645 63.100 -0.114 0.000 0.763 16 P CB 0.187 31.840 31.700 -0.077 0.000 0.805 17 A N -0.558 122.154 122.820 -0.179 0.000 2.169 17 A HA 0.164 4.483 4.320 -0.001 0.000 0.212 17 A C 1.223 178.537 177.584 -0.451 0.000 1.153 17 A CA 0.413 52.276 52.037 -0.289 0.000 0.756 17 A CB -0.409 18.586 19.000 -0.009 0.000 0.813 17 A HN 0.202 nan 8.150 nan 0.000 0.471 18 I N 0.130 120.457 120.570 -0.405 0.000 2.533 18 I HA 0.215 4.384 4.170 -0.001 0.000 0.290 18 I C -1.122 174.602 176.117 -0.655 0.000 1.056 18 I CA -0.552 60.434 61.300 -0.523 0.000 1.057 18 I CB 2.225 39.877 38.000 -0.581 0.000 1.240 18 I HN 0.152 nan 8.210 nan 0.000 0.423 19 N N 5.557 123.934 118.700 -0.539 0.000 2.408 19 N HA 0.490 5.230 4.740 -0.001 0.000 0.280 19 N C -1.505 173.759 175.510 -0.411 0.000 1.002 19 N CA -0.609 52.188 53.050 -0.421 0.000 0.907 19 N CB 1.451 39.806 38.487 -0.220 0.000 1.161 19 N HN 0.252 nan 8.380 nan 0.000 0.488 20 F N 1.650 121.570 119.950 -0.050 0.000 2.361 20 F HA 0.283 4.810 4.527 -0.001 0.000 0.364 20 F C 0.426 176.202 175.800 -0.041 0.000 1.120 20 F CA -0.618 57.353 58.000 -0.048 0.000 1.102 20 F CB 1.013 39.981 39.000 -0.053 0.000 1.183 20 F HN 0.209 nan 8.300 nan 0.000 0.476 21 Q N 2.258 122.144 119.800 0.143 0.000 2.325 21 Q HA 0.634 4.973 4.340 -0.001 0.000 0.262 21 Q C 0.473 176.497 176.000 0.041 0.000 0.968 21 Q CA -0.431 55.411 55.803 0.065 0.000 0.877 21 Q CB 2.180 30.937 28.738 0.030 0.000 1.253 21 Q HN 0.950 nan 8.270 nan 0.000 0.448 22 G N 2.410 111.220 108.800 0.016 0.000 2.451 22 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.208 22 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.208 22 G C -0.650 174.234 174.900 -0.026 0.000 1.248 22 G CA -0.560 44.533 45.100 -0.012 0.000 0.989 22 G HN 0.676 nan 8.290 nan 0.000 0.559 23 D N 0.931 121.305 120.400 -0.043 0.000 2.504 23 D HA 0.242 4.881 4.640 -0.001 0.000 0.243 23 D C 1.010 177.255 176.300 -0.092 0.000 1.203 23 D CA 0.329 54.291 54.000 -0.063 0.000 0.847 23 D CB 0.180 40.943 40.800 -0.062 0.000 0.973 23 D HN 0.384 nan 8.370 nan 0.000 0.490 24 V N 0.870 120.724 119.914 -0.101 0.000 2.508 24 V HA 0.131 4.250 4.120 -0.001 0.000 0.281 24 V C 0.821 176.733 176.094 -0.303 0.000 1.041 24 V CA 0.151 62.340 62.300 -0.185 0.000 1.016 24 V CB 1.316 33.048 31.823 -0.152 0.000 0.984 24 V HN 0.055 nan 8.190 nan 0.000 0.478 25 T N 4.793 119.167 114.554 -0.300 0.000 2.841 25 T HA 0.506 4.855 4.350 -0.001 0.000 0.285 25 T C -0.774 173.742 174.700 -0.307 0.000 0.991 25 T CA -0.410 61.516 62.100 -0.289 0.000 0.966 25 T CB 1.268 70.031 68.868 -0.175 0.000 0.962 25 T HN 0.354 nan 8.240 nan 0.000 0.438 26 V N 7.225 126.935 119.914 -0.340 0.000 2.408 26 V HA 0.357 4.476 4.120 -0.001 0.000 0.267 26 V C 0.683 176.714 176.094 -0.104 0.000 1.047 26 V CA -0.664 61.500 62.300 -0.226 0.000 0.937 26 V CB 0.691 32.394 31.823 -0.199 0.000 0.999 26 V HN 0.783 nan 8.190 nan 0.000 0.472 27 L N 4.007 125.195 121.223 -0.059 0.000 2.464 27 L HA 0.188 4.527 4.340 -0.001 0.000 0.264 27 L C 1.576 178.448 176.870 0.004 0.000 1.199 27 L CA -0.084 54.740 54.840 -0.026 0.000 0.818 27 L CB 1.249 43.300 42.059 -0.013 0.000 1.102 27 L HN 0.839 nan 8.230 nan 0.000 0.473 28 S N -0.170 115.531 115.700 0.003 0.000 2.805 28 S HA -0.069 4.400 4.470 -0.001 0.000 0.230 28 S C 0.707 175.323 174.600 0.027 0.000 0.968 28 S CA 0.320 58.528 58.200 0.014 0.000 0.976 28 S CB -0.771 62.433 63.200 0.006 0.000 0.787 28 S HN 0.826 nan 8.310 nan 0.000 0.533 29 N N -0.199 118.524 118.700 0.038 0.000 2.305 29 N HA 0.184 4.923 4.740 -0.001 0.000 0.248 29 N C 0.790 176.348 175.510 0.079 0.000 1.290 29 N CA 0.154 53.234 53.050 0.050 0.000 0.873 29 N CB -0.145 38.367 38.487 0.042 0.000 1.261 29 N HN 0.432 nan 8.380 nan 0.000 0.504 30 G N 0.732 109.592 108.800 0.100 0.000 2.179 30 G HA2 -0.309 3.650 3.960 -0.001 0.000 0.257 30 G HA3 -0.309 3.650 3.960 -0.001 0.000 0.257 30 G C -0.701 174.363 174.900 0.274 0.000 1.010 30 G CA 0.190 45.389 45.100 0.165 0.000 0.736 30 G HN 0.608 nan 8.290 nan 0.000 0.513 31 N N -0.836 117.977 118.700 0.188 0.000 2.361 31 N HA 0.645 5.384 4.740 -0.001 0.000 0.302 31 N C -0.174 175.361 175.510 0.042 0.000 1.074 31 N CA -0.878 52.273 53.050 0.170 0.000 0.850 31 N CB 1.397 39.939 38.487 0.091 0.000 1.228 31 N HN 0.122 nan 8.380 nan 0.000 0.491 32 I N 1.682 122.197 120.570 -0.091 0.000 2.353 32 I HA 0.125 4.294 4.170 -0.001 0.000 0.293 32 I C -0.058 175.952 176.117 -0.179 0.000 0.992 32 I CA -0.340 60.811 61.300 -0.248 0.000 1.268 32 I CB 1.497 39.188 38.000 -0.515 0.000 1.387 32 I HN 0.416 nan 8.210 nan 0.000 0.478 33 Q N 6.070 125.769 119.800 -0.169 0.000 2.347 33 Q HA 0.353 4.693 4.340 -0.001 0.000 0.262 33 Q C -0.010 175.915 176.000 -0.126 0.000 0.980 33 Q CA -0.496 55.234 55.803 -0.122 0.000 0.867 33 Q CB 1.523 30.195 28.738 -0.111 0.000 1.242 33 Q HN 0.737 nan 8.270 nan 0.000 0.453 34 L N 2.172 123.351 121.223 -0.074 0.000 2.109 34 L HA 0.031 4.370 4.340 -0.001 0.000 0.207 34 L C 1.040 177.892 176.870 -0.030 0.000 1.086 34 L CA 0.989 55.800 54.840 -0.049 0.000 0.760 34 L CB -0.057 41.988 42.059 -0.025 0.000 0.910 34 L HN 0.681 nan 8.230 nan 0.000 0.437 35 T N -3.561 110.983 114.554 -0.017 0.000 2.932 35 T HA 0.287 4.637 4.350 -0.001 0.000 0.289 35 T C -0.279 174.361 174.700 -0.100 0.000 1.039 35 T CA -0.824 61.248 62.100 -0.046 0.000 1.024 35 T CB 2.094 70.952 68.868 -0.017 0.000 1.090 35 T HN -0.116 nan 8.240 nan 0.000 0.496 36 N N 1.388 120.030 118.700 -0.097 0.000 2.419 36 N HA 0.164 4.903 4.740 -0.001 0.000 0.264 36 N C 0.483 175.912 175.510 -0.134 0.000 1.031 36 N CA -0.682 52.305 53.050 -0.105 0.000 0.951 36 N CB 1.005 39.442 38.487 -0.083 0.000 1.101 36 N HN 0.461 nan 8.380 nan 0.000 0.488 37 L N 3.136 124.266 121.223 -0.154 0.000 2.291 37 L HA 0.070 4.409 4.340 -0.001 0.000 0.214 37 L C 1.266 178.026 176.870 -0.183 0.000 1.120 37 L CA 0.982 55.696 54.840 -0.211 0.000 0.799 37 L CB -0.525 41.409 42.059 -0.207 0.000 0.925 37 L HN 0.569 nan 8.230 nan 0.000 0.446 38 N N -0.034 118.599 118.700 -0.112 0.000 2.276 38 N HA 0.066 4.805 4.740 -0.001 0.000 0.212 38 N C -0.164 175.315 175.510 -0.052 0.000 1.127 38 N CA 0.174 53.184 53.050 -0.068 0.000 0.834 38 N CB 0.492 38.952 38.487 -0.045 0.000 1.014 38 N HN 0.388 nan 8.380 nan 0.000 0.491 39 K N 0.092 120.451 120.400 -0.069 0.000 2.328 39 K HA 0.480 4.799 4.320 -0.001 0.000 0.246 39 K C -0.512 176.062 176.600 -0.043 0.000 0.955 39 K CA -0.791 55.468 56.287 -0.048 0.000 0.817 39 K CB 2.641 35.111 32.500 -0.050 0.000 1.208 39 K HN -0.293 nan 8.250 nan 0.000 0.432 40 V N 3.058 122.959 119.914 -0.022 0.000 2.465 40 V HA 0.031 4.150 4.120 -0.001 0.000 0.279 40 V C 0.342 176.423 176.094 -0.021 0.000 1.045 40 V CA -0.181 62.111 62.300 -0.012 0.000 0.938 40 V CB 0.349 32.173 31.823 0.001 0.000 0.986 40 V HN 1.035 nan 8.190 nan 0.000 0.467 41 N N 2.248 120.933 118.700 -0.025 0.000 2.776 41 N HA -0.202 4.537 4.740 -0.001 0.000 0.249 41 N C 0.021 175.510 175.510 -0.035 0.000 1.111 41 N CA 1.125 54.160 53.050 -0.025 0.000 0.711 41 N CB -2.005 36.472 38.487 -0.016 0.000 1.065 41 N HN 0.712 nan 8.380 nan 0.000 0.556 42 S N -1.150 114.523 115.700 -0.045 0.000 2.559 42 S HA 0.457 4.927 4.470 -0.001 0.000 0.282 42 S C -0.038 174.536 174.600 -0.043 0.000 1.336 42 S CA 0.460 58.630 58.200 -0.049 0.000 1.037 42 S CB 0.506 63.667 63.200 -0.065 0.000 0.853 42 S HN 0.702 nan 8.310 nan 0.000 0.523 43 V N 2.737 122.623 119.914 -0.046 0.000 2.817 43 V HA 0.729 4.849 4.120 -0.001 0.000 0.303 43 V C 0.241 176.304 176.094 -0.052 0.000 1.151 43 V CA -0.272 61.995 62.300 -0.055 0.000 0.929 43 V CB 1.831 33.614 31.823 -0.067 0.000 1.030 43 V HN 1.094 nan 8.190 nan 0.000 0.427 44 G N 3.870 112.639 108.800 -0.052 0.000 2.706 44 G HA2 0.822 4.781 3.960 -0.001 0.000 0.297 44 G HA3 0.822 4.781 3.960 -0.001 0.000 0.297 44 G C -1.493 173.393 174.900 -0.024 0.000 1.403 44 G CA -0.820 44.259 45.100 -0.035 0.000 0.954 44 G HN 0.594 nan 8.290 nan 0.000 0.500 45 R N -0.065 120.448 120.500 0.023 0.000 2.740 45 R HA 0.749 5.088 4.340 -0.001 0.000 0.273 45 R C -1.850 174.532 176.300 0.138 0.000 0.998 45 R CA -0.951 55.196 56.100 0.078 0.000 0.900 45 R CB 2.750 33.099 30.300 0.082 0.000 1.223 45 R HN 0.451 nan 8.270 nan 0.000 0.466 46 V N 3.862 123.870 119.914 0.157 0.000 2.531 46 V HA 0.577 4.697 4.120 -0.001 0.000 0.301 46 V C -1.240 174.902 176.094 0.081 0.000 1.034 46 V CA -0.657 61.735 62.300 0.153 0.000 0.865 46 V CB 1.723 33.645 31.823 0.165 0.000 0.995 46 V HN 0.543 nan 8.190 nan 0.000 0.424 47 L N 5.686 126.906 121.223 -0.006 0.000 2.370 47 L HA 0.512 4.851 4.340 -0.001 0.000 0.266 47 L C -1.176 175.692 176.870 -0.003 0.000 1.002 47 L CA -1.002 53.833 54.840 -0.008 0.000 0.818 47 L CB 2.164 44.186 42.059 -0.063 0.000 1.325 47 L HN 0.674 nan 8.230 nan 0.000 0.418 48 Y N 1.552 121.849 120.300 -0.005 0.000 2.587 48 Y HA 0.179 4.728 4.550 -0.001 0.000 0.344 48 Y C 1.174 176.972 175.900 -0.171 0.000 1.061 48 Y CA 0.170 58.180 58.100 -0.151 0.000 1.370 48 Y CB 1.343 39.620 38.460 -0.305 0.000 1.163 48 Y HN 0.759 nan 8.280 nan 0.000 0.527 49 A N 6.661 129.080 122.820 -0.668 0.000 1.929 49 A HA -0.260 4.060 4.320 -0.001 0.000 0.221 49 A C 1.422 178.792 177.584 -0.357 0.000 1.211 49 A CA 1.794 53.545 52.037 -0.476 0.000 0.657 49 A CB -0.599 18.122 19.000 -0.465 0.000 0.827 49 A HN 0.801 nan 8.150 nan 0.000 0.462 50 M N 0.401 119.736 119.600 -0.441 0.000 2.235 50 M HA 0.322 4.801 4.480 -0.001 0.000 0.351 50 M C -2.682 173.624 176.300 0.011 0.000 1.178 50 M CA -2.080 53.135 55.300 -0.142 0.000 1.143 50 M CB 1.025 33.594 32.600 -0.050 0.000 1.530 50 M HN -0.047 nan 8.290 nan 0.000 0.461 51 P HA 0.224 nan 4.420 nan 0.000 0.279 51 P C -1.383 175.950 177.300 0.055 0.000 1.239 51 P CA -0.437 62.662 63.100 -0.001 0.000 0.789 51 P CB 0.903 32.579 31.700 -0.040 0.000 0.933 52 V N 3.886 123.847 119.914 0.079 0.000 2.459 52 V HA 0.367 4.486 4.120 -0.001 0.000 0.295 52 V C 0.691 176.836 176.094 0.085 0.000 1.029 52 V CA -0.762 61.619 62.300 0.134 0.000 0.874 52 V CB 1.421 33.398 31.823 0.257 0.000 0.985 52 V HN 0.486 nan 8.190 nan 0.000 0.438 53 R N 5.264 125.801 120.500 0.061 0.000 2.325 53 R HA 0.220 4.560 4.340 -0.001 0.000 0.323 53 R C 0.971 177.315 176.300 0.074 0.000 1.177 53 R CA -0.160 55.938 56.100 -0.003 0.000 1.018 53 R CB 0.248 30.525 30.300 -0.037 0.000 1.070 53 R HN 0.903 nan 8.270 nan 0.000 0.495 54 I N 2.368 123.005 120.570 0.112 0.000 2.546 54 I HA 0.127 4.296 4.170 -0.001 0.000 0.255 54 I C 0.299 176.628 176.117 0.353 0.000 1.163 54 I CA 0.087 61.552 61.300 0.275 0.000 1.457 54 I CB -0.195 38.017 38.000 0.353 0.000 1.092 54 I HN 0.412 nan 8.210 nan 0.000 0.434 55 W N 0.405 121.759 121.300 0.091 0.000 3.075 55 W HA 0.674 5.333 4.660 -0.001 0.000 0.334 55 W C -1.384 175.172 176.519 0.063 0.000 1.243 55 W CA -1.378 56.016 57.345 0.081 0.000 1.170 55 W CB 0.819 30.325 29.460 0.078 0.000 1.452 55 W HN -0.238 nan 8.180 nan 0.000 0.572 56 S N 0.902 116.764 115.700 0.269 0.000 2.498 56 S HA 0.299 4.768 4.470 -0.001 0.000 0.317 56 S C 1.026 175.764 174.600 0.230 0.000 1.090 56 S CA 0.101 58.350 58.200 0.081 0.000 1.089 56 S CB 1.232 64.480 63.200 0.080 0.000 0.997 56 S HN 0.520 nan 8.310 nan 0.000 0.470 57 S N 4.171 119.906 115.700 0.057 0.000 2.469 57 S HA -0.024 4.445 4.470 -0.001 0.000 0.238 57 S C 1.603 176.293 174.600 0.150 0.000 0.998 57 S CA 0.695 59.021 58.200 0.210 0.000 0.957 57 S CB -0.286 62.953 63.200 0.065 0.000 0.764 57 S HN 0.802 nan 8.310 nan 0.000 0.514 58 A N 2.198 125.074 122.820 0.094 0.000 1.901 58 A HA 0.116 4.436 4.320 -0.001 0.000 0.210 58 A C 2.488 180.122 177.584 0.085 0.000 1.208 58 A CA 1.328 53.409 52.037 0.072 0.000 0.644 58 A CB -1.258 17.766 19.000 0.041 0.000 0.863 58 A HN 0.658 nan 8.150 nan 0.000 0.454 59 T N -4.157 110.456 114.554 0.097 0.000 2.896 59 T HA 0.328 4.677 4.350 -0.001 0.000 0.263 59 T C 1.665 176.434 174.700 0.114 0.000 1.050 59 T CA 1.536 63.693 62.100 0.094 0.000 1.140 59 T CB -0.263 68.662 68.868 0.095 0.000 0.877 59 T HN 1.731 nan 8.240 nan 0.000 0.457 60 G N 1.556 110.458 108.800 0.170 0.000 2.199 60 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.254 60 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.254 60 G C -0.016 174.980 174.900 0.160 0.000 0.982 60 G CA 0.055 45.254 45.100 0.166 0.000 0.632 60 G HN 0.728 nan 8.290 nan 0.000 0.529 61 N N -0.556 118.247 118.700 0.172 0.000 2.467 61 N HA 0.492 5.231 4.740 -0.001 0.000 0.262 61 N C -0.503 175.150 175.510 0.239 0.000 1.234 61 N CA 0.010 53.158 53.050 0.162 0.000 0.952 61 N CB 1.620 40.186 38.487 0.132 0.000 1.158 61 N HN 0.090 nan 8.380 nan 0.000 0.463 62 V N 0.977 121.017 119.914 0.210 0.000 2.638 62 V HA 0.488 4.608 4.120 -0.001 0.000 0.306 62 V C -0.042 176.204 176.094 0.254 0.000 1.052 62 V CA -0.864 61.599 62.300 0.272 0.000 0.885 62 V CB 1.504 33.466 31.823 0.231 0.000 0.999 62 V HN 0.816 nan 8.190 nan 0.000 0.424 63 A N 3.670 126.659 122.820 0.283 0.000 2.406 63 A HA 0.675 4.995 4.320 -0.001 0.000 0.243 63 A C 0.427 178.193 177.584 0.302 0.000 1.082 63 A CA 0.005 52.199 52.037 0.261 0.000 0.786 63 A CB 0.324 19.492 19.000 0.279 0.000 1.029 63 A HN 0.790 nan 8.150 nan 0.000 0.495 64 S N -0.243 115.590 115.700 0.220 0.000 2.578 64 S HA 0.811 5.280 4.470 -0.001 0.000 0.301 64 S C -0.798 173.887 174.600 0.142 0.000 1.091 64 S CA -0.291 58.008 58.200 0.164 0.000 1.032 64 S CB 1.018 64.247 63.200 0.048 0.000 1.064 64 S HN 0.868 nan 8.310 nan 0.000 0.508 65 F N 0.238 120.209 119.950 0.035 0.000 2.631 65 F HA 0.813 5.339 4.527 -0.001 0.000 0.308 65 F C -1.645 174.008 175.800 -0.244 0.000 1.097 65 F CA -1.492 56.354 58.000 -0.256 0.000 0.952 65 F CB 0.933 39.651 39.000 -0.469 0.000 1.307 65 F HN 0.361 nan 8.300 nan 0.000 0.450 66 L N 2.567 123.718 121.223 -0.120 0.000 2.388 66 L HA 0.690 5.030 4.340 -0.001 0.000 0.267 66 L C -0.931 175.820 176.870 -0.198 0.000 0.995 66 L CA 0.131 54.907 54.840 -0.107 0.000 0.864 66 L CB 1.281 43.254 42.059 -0.143 0.000 1.216 66 L HN 0.986 nan 8.230 nan 0.000 0.430 67 T N 2.852 117.400 114.554 -0.010 0.000 2.861 67 T HA 0.809 5.158 4.350 -0.001 0.000 0.287 67 T C -0.889 173.854 174.700 0.071 0.000 1.003 67 T CA -0.134 61.997 62.100 0.051 0.000 0.977 67 T CB 1.026 70.093 68.868 0.331 0.000 0.996 67 T HN 0.754 nan 8.240 nan 0.000 0.448 68 S N 3.717 119.486 115.700 0.114 0.000 2.548 68 S HA 0.932 5.402 4.470 -0.001 0.000 0.286 68 S C -1.065 173.665 174.600 0.217 0.000 1.098 68 S CA -0.802 57.357 58.200 -0.068 0.000 0.930 68 S CB 1.336 64.486 63.200 -0.083 0.000 1.070 68 S HN 0.758 nan 8.310 nan 0.000 0.480 69 F N -1.068 118.986 119.950 0.175 0.000 2.711 69 F HA 0.897 5.423 4.527 -0.001 0.000 0.313 69 F C -0.727 175.085 175.800 0.020 0.000 1.141 69 F CA -0.879 57.246 58.000 0.209 0.000 0.941 69 F CB 1.146 40.306 39.000 0.267 0.000 1.349 69 F HN 0.801 nan 8.300 nan 0.000 0.464 70 S N 0.969 116.839 115.700 0.282 0.000 2.536 70 S HA 0.913 5.382 4.470 -0.001 0.000 0.287 70 S C -1.269 173.387 174.600 0.093 0.000 1.101 70 S CA -0.567 57.659 58.200 0.044 0.000 0.950 70 S CB 2.047 65.257 63.200 0.016 0.000 1.056 70 S HN 1.286 nan 8.310 nan 0.000 0.481 71 F N -0.852 119.098 119.950 0.001 0.000 2.726 71 F HA 0.901 5.427 4.527 -0.001 0.000 0.324 71 F C -0.821 174.987 175.800 0.014 0.000 1.140 71 F CA -1.045 56.924 58.000 -0.051 0.000 0.964 71 F CB 1.155 40.059 39.000 -0.160 0.000 1.399 71 F HN 0.803 nan 8.300 nan 0.000 0.491 72 E N 1.039 121.498 120.200 0.432 0.000 2.335 72 E HA 0.532 4.881 4.350 -0.001 0.000 0.280 72 E C -2.059 174.710 176.600 0.282 0.000 0.918 72 E CA -0.897 55.686 56.400 0.306 0.000 0.765 72 E CB 2.209 32.000 29.700 0.151 0.000 1.218 72 E HN 0.837 nan 8.360 nan 0.000 0.425 73 M N 3.997 123.757 119.600 0.267 0.000 2.035 73 M HA 0.333 4.812 4.480 -0.001 0.000 0.286 73 M C -0.768 175.601 176.300 0.114 0.000 0.907 73 M CA -0.556 54.863 55.300 0.198 0.000 0.935 73 M CB 1.793 34.561 32.600 0.280 0.000 1.557 73 M HN 0.178 nan 8.290 nan 0.000 0.426 74 K N 1.938 122.368 120.400 0.050 0.000 2.172 74 K HA 0.289 4.608 4.320 -0.001 0.000 0.276 74 K C -0.635 175.964 176.600 -0.002 0.000 1.013 74 K CA -0.551 55.752 56.287 0.027 0.000 0.913 74 K CB 1.081 33.590 32.500 0.015 0.000 1.055 74 K HN 0.479 nan 8.250 nan 0.000 0.461 75 D N 2.691 123.100 120.400 0.014 0.000 2.377 75 D HA 0.218 4.857 4.640 -0.001 0.000 0.245 75 D C 0.132 176.438 176.300 0.011 0.000 1.196 75 D CA 0.042 54.051 54.000 0.015 0.000 0.962 75 D CB 0.730 41.553 40.800 0.037 0.000 1.127 75 D HN 0.531 nan 8.370 nan 0.000 0.471 76 I N -2.900 117.691 120.570 0.035 0.000 2.512 76 I HA 0.333 4.502 4.170 -0.001 0.000 0.287 76 I C -0.165 176.040 176.117 0.147 0.000 1.069 76 I CA -1.168 60.168 61.300 0.060 0.000 1.056 76 I CB 1.868 39.869 38.000 0.001 0.000 1.229 76 I HN 0.070 nan 8.210 nan 0.000 0.429 77 K N 5.737 126.198 120.400 0.101 0.000 2.502 77 K HA -0.174 4.145 4.320 -0.001 0.000 0.268 77 K C -0.183 176.471 176.600 0.089 0.000 1.025 77 K CA 1.396 57.732 56.287 0.080 0.000 1.139 77 K CB 0.041 32.572 32.500 0.052 0.000 0.810 77 K HN 0.891 nan 8.250 nan 0.000 0.483 78 D N 1.708 122.113 120.400 0.009 0.000 2.716 78 D HA -0.235 4.404 4.640 -0.001 0.000 0.239 78 D C -1.342 174.788 176.300 -0.283 0.000 1.125 78 D CA 1.262 55.189 54.000 -0.122 0.000 0.681 78 D CB -1.008 39.679 40.800 -0.188 0.000 1.070 78 D HN 0.398 nan 8.370 nan 0.000 0.432 79 Y N -0.429 119.867 120.300 -0.006 0.000 2.519 79 Y HA 0.242 4.791 4.550 -0.001 0.000 0.336 79 Y C -0.230 175.669 175.900 -0.002 0.000 1.089 79 Y CA -1.123 56.969 58.100 -0.013 0.000 1.025 79 Y CB 1.339 39.781 38.460 -0.030 0.000 1.318 79 Y HN -0.280 nan 8.280 nan 0.000 0.452 80 D N 5.061 125.582 120.400 0.201 0.000 2.348 80 D HA 0.265 4.905 4.640 -0.001 0.000 0.253 80 D C -2.671 173.690 176.300 0.103 0.000 1.161 80 D CA -1.211 52.872 54.000 0.139 0.000 0.876 80 D CB 0.875 41.742 40.800 0.112 0.000 1.160 80 D HN 0.045 nan 8.370 nan 0.000 0.459 81 P HA 0.265 nan 4.420 nan 0.000 0.269 81 P C -1.119 176.253 177.300 0.120 0.000 1.263 81 P CA 0.237 63.397 63.100 0.100 0.000 0.813 81 P CB 0.724 32.492 31.700 0.113 0.000 0.868 82 A N 3.211 126.070 122.820 0.064 0.000 2.586 82 A HA 0.358 4.678 4.320 -0.001 0.000 0.290 82 A C 0.116 177.788 177.584 0.147 0.000 1.086 82 A CA -0.461 51.622 52.037 0.077 0.000 0.665 82 A CB 0.755 19.656 19.000 -0.164 0.000 1.279 82 A HN 0.302 nan 8.150 nan 0.000 0.423 83 D N -0.230 120.282 120.400 0.186 0.000 2.327 83 D HA 0.394 5.034 4.640 -0.001 0.000 0.205 83 D C 0.885 177.232 176.300 0.078 0.000 0.989 83 D CA 1.960 56.017 54.000 0.095 0.000 0.873 83 D CB 0.905 41.728 40.800 0.038 0.000 0.955 83 D HN 1.435 nan 8.370 nan 0.000 0.515 84 G N 0.291 109.068 108.800 -0.039 0.000 2.381 84 G HA2 -0.030 3.929 3.960 -0.001 0.000 0.672 84 G HA3 -0.030 3.929 3.960 -0.001 0.000 0.672 84 G C -0.889 173.715 174.900 -0.494 0.000 1.324 84 G CA -0.849 44.156 45.100 -0.158 0.000 0.975 84 G HN 0.044 nan 8.290 nan 0.000 0.593 85 I N 0.009 120.328 120.570 -0.419 0.000 3.062 85 I HA 0.810 4.980 4.170 -0.001 0.000 0.318 85 I C 0.395 176.436 176.117 -0.127 0.000 1.026 85 I CA -1.099 59.943 61.300 -0.431 0.000 1.096 85 I CB 1.865 39.455 38.000 -0.683 0.000 1.348 85 I HN 0.650 nan 8.210 nan 0.000 0.543 86 I N 2.199 122.754 120.570 -0.025 0.000 2.710 86 I HA 0.275 4.444 4.170 -0.001 0.000 0.290 86 I C -1.871 174.403 176.117 0.262 0.000 1.318 86 I CA -0.503 60.890 61.300 0.156 0.000 1.045 86 I CB 2.055 40.072 38.000 0.028 0.000 1.307 86 I HN 0.420 nan 8.210 nan 0.000 0.424 87 F N 9.767 129.808 119.950 0.151 0.000 2.404 87 F HA 0.696 5.222 4.527 -0.001 0.000 0.354 87 F C -1.222 174.657 175.800 0.131 0.000 1.122 87 F CA -0.694 57.227 58.000 -0.131 0.000 1.080 87 F CB 0.850 39.744 39.000 -0.178 0.000 1.131 87 F HN 0.307 nan 8.300 nan 0.000 0.471 88 F N 5.441 124.963 119.950 -0.713 0.000 2.664 88 F HA 0.839 5.366 4.527 -0.001 0.000 0.317 88 F C -1.930 173.548 175.800 -0.537 0.000 1.108 88 F CA -2.021 55.700 58.000 -0.464 0.000 0.957 88 F CB 1.119 39.994 39.000 -0.207 0.000 1.365 88 F HN 0.229 nan 8.300 nan 0.000 0.475 89 I N 1.791 122.173 120.570 -0.312 0.000 2.498 89 I HA 0.826 4.995 4.170 -0.001 0.000 0.290 89 I C -0.519 175.522 176.117 -0.126 0.000 1.032 89 I CA -0.990 59.981 61.300 -0.549 0.000 1.073 89 I CB 1.597 39.293 38.000 -0.507 0.000 1.251 89 I HN 1.030 nan 8.210 nan 0.000 0.426 90 A N 6.415 129.104 122.820 -0.219 0.000 2.583 90 A HA 0.905 5.224 4.320 -0.001 0.000 0.289 90 A C -2.975 174.502 177.584 -0.178 0.000 1.151 90 A CA -1.751 50.255 52.037 -0.051 0.000 0.695 90 A CB 1.616 20.728 19.000 0.186 0.000 1.290 90 A HN 0.392 nan 8.150 nan 0.000 0.419 91 P HA 0.120 nan 4.420 nan 0.000 0.268 91 P C 0.571 177.791 177.300 -0.132 0.000 1.205 91 P CA 0.235 63.212 63.100 -0.205 0.000 0.771 91 P CB 0.486 32.027 31.700 -0.265 0.000 0.858 92 E N 2.244 122.374 120.200 -0.117 0.000 2.233 92 E HA -0.315 4.034 4.350 -0.001 0.000 0.199 92 E C 0.533 177.089 176.600 -0.073 0.000 1.004 92 E CA 2.014 58.356 56.400 -0.096 0.000 0.819 92 E CB -0.727 28.922 29.700 -0.085 0.000 0.738 92 E HN 0.559 nan 8.360 nan 0.000 0.478 93 D N 0.572 120.933 120.400 -0.064 0.000 2.349 93 D HA -0.065 4.574 4.640 -0.001 0.000 0.224 93 D C 0.437 176.716 176.300 -0.035 0.000 1.029 93 D CA 0.320 54.293 54.000 -0.045 0.000 0.879 93 D CB -0.019 40.761 40.800 -0.034 0.000 0.906 93 D HN -0.004 nan 8.370 nan 0.000 0.528 94 T N 1.068 115.601 114.554 -0.036 0.000 2.709 94 T HA -0.113 4.236 4.350 -0.001 0.000 0.269 94 T C -0.104 174.590 174.700 -0.011 0.000 1.008 94 T CA 0.127 62.219 62.100 -0.013 0.000 1.194 94 T CB 0.027 68.913 68.868 0.031 0.000 0.986 94 T HN 0.107 nan 8.240 nan 0.000 0.508 95 Q N 3.572 123.360 119.800 -0.019 0.000 2.205 95 Q HA 0.421 4.760 4.340 -0.001 0.000 0.249 95 Q C 0.285 176.260 176.000 -0.042 0.000 0.948 95 Q CA -0.760 55.028 55.803 -0.024 0.000 0.895 95 Q CB 1.756 30.481 28.738 -0.021 0.000 1.249 95 Q HN 0.825 nan 8.270 nan 0.000 0.458 96 I N 2.936 123.479 120.570 -0.045 0.000 2.452 96 I HA 0.152 4.321 4.170 -0.001 0.000 0.287 96 I C -1.928 174.142 176.117 -0.079 0.000 1.079 96 I CA -1.551 59.706 61.300 -0.073 0.000 1.387 96 I CB 0.872 38.839 38.000 -0.056 0.000 1.404 96 I HN 0.332 nan 8.210 nan 0.000 0.522 97 P HA -0.045 nan 4.420 nan 0.000 0.271 97 P C -0.886 176.372 177.300 -0.070 0.000 1.212 97 P CA -0.147 62.895 63.100 -0.097 0.000 0.788 97 P CB 0.375 31.986 31.700 -0.148 0.000 0.865 98 A N 1.897 124.688 122.820 -0.049 0.000 2.488 98 A HA 0.441 4.760 4.320 -0.001 0.000 0.249 98 A C 1.001 178.563 177.584 -0.037 0.000 1.083 98 A CA 0.333 52.350 52.037 -0.033 0.000 0.768 98 A CB -0.581 18.408 19.000 -0.017 0.000 1.017 98 A HN 0.634 nan 8.150 nan 0.000 0.496 99 G N 1.788 110.569 108.800 -0.033 0.000 2.432 99 G HA2 0.449 4.409 3.960 -0.001 0.000 0.239 99 G HA3 0.449 4.409 3.960 -0.001 0.000 0.239 99 G C 0.149 175.039 174.900 -0.017 0.000 1.291 99 G CA 0.257 45.338 45.100 -0.032 0.000 0.863 99 G HN 0.806 nan 8.290 nan 0.000 0.560 100 S N -0.294 115.400 115.700 -0.010 0.000 2.745 100 S HA 0.575 5.044 4.470 -0.001 0.000 0.306 100 S C 0.964 175.570 174.600 0.010 0.000 1.137 100 S CA -0.246 57.959 58.200 0.009 0.000 0.900 100 S CB 1.734 64.952 63.200 0.030 0.000 1.176 100 S HN 0.751 nan 8.310 nan 0.000 0.520 101 I N -0.754 119.827 120.570 0.019 0.000 3.744 101 I HA 0.437 4.606 4.170 -0.001 0.000 0.240 101 I C 1.830 177.954 176.117 0.013 0.000 1.096 101 I CA 0.560 61.867 61.300 0.011 0.000 1.558 101 I CB -0.904 37.102 38.000 0.010 0.000 1.531 101 I HN 0.729 nan 8.210 nan 0.000 0.459 102 G N 1.259 110.072 108.800 0.021 0.000 2.422 102 G HA2 -0.017 3.942 3.960 -0.001 0.000 0.218 102 G HA3 -0.017 3.942 3.960 -0.001 0.000 0.218 102 G C 1.123 176.044 174.900 0.035 0.000 1.146 102 G CA 0.551 45.663 45.100 0.021 0.000 0.769 102 G HN 0.685 nan 8.290 nan 0.000 0.547 103 G N -0.601 108.239 108.800 0.067 0.000 3.014 103 G HA2 0.387 4.346 3.960 -0.001 0.000 0.239 103 G HA3 0.387 4.346 3.960 -0.001 0.000 0.239 103 G C 0.525 175.508 174.900 0.139 0.000 1.249 103 G CA 0.347 45.529 45.100 0.136 0.000 0.867 103 G HN 1.052 nan 8.290 nan 0.000 0.607 104 G N -1.315 107.637 108.800 0.253 0.000 4.341 104 G HA2 0.419 4.379 3.960 -0.001 0.000 0.251 104 G HA3 0.419 4.379 3.960 -0.001 0.000 0.251 104 G C 0.610 175.545 174.900 0.059 0.000 1.036 104 G CA 0.659 45.860 45.100 0.169 0.000 0.708 104 G HN 1.047 nan 8.290 nan 0.000 0.510 105 T N -1.039 113.493 114.554 -0.037 0.000 3.148 105 T HA 0.139 4.488 4.350 -0.001 0.000 0.253 105 T C 1.684 176.254 174.700 -0.216 0.000 1.134 105 T CA 0.048 62.034 62.100 -0.189 0.000 1.051 105 T CB -0.209 68.572 68.868 -0.144 0.000 0.959 105 T HN 0.659 nan 8.240 nan 0.000 0.525 106 L N 0.295 121.424 121.223 -0.156 0.000 4.312 106 L HA -0.266 4.073 4.340 -0.001 0.000 0.427 106 L C 1.444 178.149 176.870 -0.276 0.000 1.149 106 L CA 0.581 55.304 54.840 -0.194 0.000 0.978 106 L CB -2.254 39.690 42.059 -0.192 0.000 1.963 106 L HN 0.716 nan 8.230 nan 0.000 0.970 107 G N -0.649 107.999 108.800 -0.254 0.000 2.176 107 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.252 107 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.252 107 G C 0.447 175.080 174.900 -0.446 0.000 1.024 107 G CA 0.683 45.612 45.100 -0.285 0.000 0.755 107 G HN 1.129 nan 8.290 nan 0.000 0.507 108 V N -3.422 116.162 119.914 -0.550 0.000 3.392 108 V HA 0.706 4.826 4.120 -0.001 0.000 0.294 108 V C 0.587 176.335 176.094 -0.577 0.000 1.561 108 V CA 1.078 62.893 62.300 -0.808 0.000 1.056 108 V CB 0.129 31.043 31.823 -1.515 0.000 0.882 108 V HN 1.540 nan 8.190 nan 0.000 0.440 109 S N 0.476 115.980 115.700 -0.326 0.000 2.685 109 S HA 0.726 5.195 4.470 -0.001 0.000 0.282 109 S C -0.866 173.689 174.600 -0.075 0.000 1.159 109 S CA -0.113 58.010 58.200 -0.128 0.000 0.833 109 S CB 2.089 65.244 63.200 -0.075 0.000 1.151 109 S HN 0.477 nan 8.310 nan 0.000 0.485 110 D N 0.195 120.589 120.400 -0.011 0.000 2.447 110 D HA 0.336 4.975 4.640 -0.001 0.000 0.265 110 D C 1.239 177.569 176.300 0.050 0.000 1.250 110 D CA -0.253 53.755 54.000 0.014 0.000 1.046 110 D CB -0.780 40.039 40.800 0.033 0.000 1.095 110 D HN 0.473 nan 8.370 nan 0.000 0.555 111 T N -0.922 113.677 114.554 0.075 0.000 2.803 111 T HA -0.142 4.208 4.350 -0.001 0.000 0.269 111 T C 1.437 176.268 174.700 0.218 0.000 1.052 111 T CA 1.030 63.208 62.100 0.129 0.000 1.136 111 T CB -0.165 68.754 68.868 0.084 0.000 0.864 111 T HN 0.308 nan 8.240 nan 0.000 0.467 112 K N 0.730 121.232 120.400 0.169 0.000 2.217 112 K HA 0.131 4.451 4.320 -0.001 0.000 0.202 112 K C 1.921 178.712 176.600 0.317 0.000 1.051 112 K CA 0.926 57.338 56.287 0.209 0.000 0.952 112 K CB -0.525 32.046 32.500 0.118 0.000 0.736 112 K HN 0.568 nan 8.250 nan 0.000 0.453 113 G N 0.276 109.168 108.800 0.154 0.000 2.168 113 G HA2 -0.173 3.786 3.960 -0.001 0.000 0.197 113 G HA3 -0.173 3.786 3.960 -0.001 0.000 0.197 113 G C 0.193 175.104 174.900 0.018 0.000 0.997 113 G CA 0.074 45.137 45.100 -0.062 0.000 0.658 113 G HN 0.574 nan 8.290 nan 0.000 0.513 114 A N -0.413 122.447 122.820 0.067 0.000 2.264 114 A HA 1.066 5.385 4.320 -0.001 0.000 0.304 114 A C 0.753 178.424 177.584 0.144 0.000 1.100 114 A CA 0.405 52.493 52.037 0.085 0.000 0.839 114 A CB 1.546 20.581 19.000 0.059 0.000 1.121 114 A HN 2.150 nan 8.150 nan 0.000 0.496 115 G N -1.093 107.824 108.800 0.194 0.000 2.355 115 G HA2 0.413 4.373 3.960 -0.001 0.000 0.296 115 G HA3 0.413 4.373 3.960 -0.001 0.000 0.296 115 G C -1.464 173.641 174.900 0.342 0.000 1.507 115 G CA -0.728 44.559 45.100 0.310 0.000 0.823 115 G HN 1.063 nan 8.290 nan 0.000 0.569 116 H N 0.348 119.561 119.070 0.239 0.000 2.724 116 H HA 0.644 5.199 4.556 -0.001 0.000 0.278 116 H C -0.365 175.115 175.328 0.253 0.000 1.159 116 H CA -0.782 55.344 56.048 0.130 0.000 1.254 116 H CB 0.126 29.933 29.762 0.076 0.000 1.412 116 H HN 0.653 nan 8.280 nan 0.000 0.488 117 F N 1.828 121.909 119.950 0.219 0.000 2.900 117 F HA 0.519 5.045 4.527 -0.001 0.000 0.321 117 F C -2.500 173.364 175.800 0.107 0.000 1.160 117 F CA -1.087 56.979 58.000 0.111 0.000 0.890 117 F CB 0.609 39.643 39.000 0.057 0.000 1.334 117 F HN 0.014 nan 8.300 nan 0.000 0.459 118 V N 0.919 120.912 119.914 0.131 0.000 2.733 118 V HA 0.930 5.049 4.120 -0.001 0.000 0.306 118 V C -0.202 176.056 176.094 0.274 0.000 1.084 118 V CA 0.045 62.367 62.300 0.037 0.000 0.905 118 V CB 1.282 33.131 31.823 0.044 0.000 1.010 118 V HN 1.440 nan 8.190 nan 0.000 0.424 119 G N 2.457 111.442 108.800 0.308 0.000 2.608 119 G HA2 0.627 4.587 3.960 -0.001 0.000 0.291 119 G HA3 0.627 4.587 3.960 -0.001 0.000 0.291 119 G C -2.017 173.076 174.900 0.322 0.000 1.425 119 G CA -0.543 44.760 45.100 0.338 0.000 0.787 119 G HN 0.514 nan 8.290 nan 0.000 0.484 120 V N 1.091 121.241 119.914 0.394 0.000 2.398 120 V HA 0.496 4.615 4.120 -0.001 0.000 0.286 120 V C 0.024 176.301 176.094 0.305 0.000 1.026 120 V CA -0.596 61.910 62.300 0.342 0.000 0.868 120 V CB 1.112 33.236 31.823 0.502 0.000 0.982 120 V HN 0.920 nan 8.190 nan 0.000 0.443 121 E N 4.065 124.317 120.200 0.087 0.000 2.202 121 E HA 0.588 4.937 4.350 -0.001 0.000 0.272 121 E C -1.467 174.992 176.600 -0.235 0.000 0.951 121 E CA -0.695 55.744 56.400 0.065 0.000 0.813 121 E CB 1.751 31.484 29.700 0.056 0.000 1.151 121 E HN 0.466 nan 8.360 nan 0.000 0.398 122 F N 1.534 121.444 119.950 -0.066 0.000 2.471 122 F HA 0.193 4.719 4.527 -0.001 0.000 0.318 122 F C -0.119 175.690 175.800 0.015 0.000 1.308 122 F CA -0.947 56.992 58.000 -0.101 0.000 1.162 122 F CB 0.886 39.753 39.000 -0.222 0.000 1.383 122 F HN 0.468 nan 8.300 nan 0.000 0.552 123 D N 1.245 121.635 120.400 -0.016 0.000 2.390 123 D HA 0.072 4.711 4.640 -0.001 0.000 0.249 123 D C 0.994 177.312 176.300 0.029 0.000 1.144 123 D CA 0.323 54.268 54.000 -0.092 0.000 0.880 123 D CB 1.364 41.908 40.800 -0.427 0.000 1.182 123 D HN 0.436 nan 8.370 nan 0.000 0.451 124 T N 1.135 115.787 114.554 0.165 0.000 3.182 124 T HA 0.185 4.535 4.350 -0.001 0.000 0.277 124 T C -0.213 174.652 174.700 0.275 0.000 1.013 124 T CA -0.575 61.649 62.100 0.206 0.000 0.900 124 T CB -0.464 68.530 68.868 0.211 0.000 1.098 124 T HN 0.350 nan 8.240 nan 0.000 0.543 125 Y N 0.931 121.311 120.300 0.134 0.000 2.358 125 Y HA 0.573 5.122 4.550 -0.001 0.000 0.324 125 Y C -0.720 175.290 175.900 0.184 0.000 1.123 125 Y CA -1.148 57.038 58.100 0.142 0.000 1.067 125 Y CB 1.791 40.324 38.460 0.121 0.000 1.230 125 Y HN 0.091 nan 8.280 nan 0.000 0.429 126 S N 4.280 119.807 115.700 -0.289 0.000 2.548 126 S HA 0.401 4.870 4.470 -0.001 0.000 0.277 126 S C -1.033 173.426 174.600 -0.235 0.000 1.315 126 S CA -0.260 57.843 58.200 -0.162 0.000 1.050 126 S CB -0.213 62.898 63.200 -0.147 0.000 0.918 126 S HN 0.662 nan 8.310 nan 0.000 0.497 127 N N 2.452 121.175 118.700 0.038 0.000 2.540 127 N HA 0.212 4.952 4.740 -0.001 0.000 0.275 127 N C 0.682 176.190 175.510 -0.002 0.000 1.053 127 N CA -0.576 52.516 53.050 0.070 0.000 0.876 127 N CB 1.664 40.281 38.487 0.217 0.000 1.284 127 N HN 0.483 nan 8.380 nan 0.000 0.518 128 S N 1.322 116.995 115.700 -0.044 0.000 2.407 128 S HA -0.331 4.138 4.470 -0.001 0.000 0.235 128 S C 1.459 176.009 174.600 -0.084 0.000 1.036 128 S CA 1.273 59.443 58.200 -0.051 0.000 1.013 128 S CB -0.362 62.808 63.200 -0.050 0.000 0.820 128 S HN 0.699 nan 8.310 nan 0.000 0.476 129 E N 0.533 120.623 120.200 -0.183 0.000 2.265 129 E HA -0.185 4.164 4.350 -0.001 0.000 0.196 129 E C 0.400 176.753 176.600 -0.413 0.000 0.996 129 E CA 1.118 57.294 56.400 -0.373 0.000 0.832 129 E CB -0.498 28.828 29.700 -0.623 0.000 0.756 129 E HN 0.823 nan 8.360 nan 0.000 0.491 130 Y N -0.054 120.277 120.300 0.050 0.000 2.707 130 Y HA 0.287 4.836 4.550 -0.001 0.000 0.249 130 Y C -0.039 175.884 175.900 0.038 0.000 1.166 130 Y CA -0.744 57.388 58.100 0.054 0.000 1.184 130 Y CB 0.172 38.680 38.460 0.081 0.000 1.240 130 Y HN -0.106 nan 8.280 nan 0.000 0.547 131 N N -0.415 118.351 118.700 0.110 0.000 2.878 131 N HA -0.209 4.530 4.740 -0.001 0.000 0.247 131 N C -1.107 174.412 175.510 0.015 0.000 1.021 131 N CA 1.096 54.176 53.050 0.051 0.000 0.873 131 N CB -1.433 37.085 38.487 0.051 0.000 1.128 131 N HN 0.325 nan 8.380 nan 0.000 0.571 132 D N 1.066 121.497 120.400 0.052 0.000 2.581 132 D HA 0.045 4.684 4.640 -0.001 0.000 0.238 132 D C -2.039 174.179 176.300 -0.138 0.000 1.145 132 D CA -0.129 53.857 54.000 -0.024 0.000 0.866 132 D CB 0.393 41.268 40.800 0.125 0.000 1.151 132 D HN 0.215 nan 8.370 nan 0.000 0.500 133 P HA -0.052 nan 4.420 nan 0.000 0.269 133 P C -1.634 175.607 177.300 -0.099 0.000 1.211 133 P CA -0.844 62.132 63.100 -0.206 0.000 0.781 133 P CB 0.246 31.777 31.700 -0.281 0.000 0.877 134 P HA -0.203 nan 4.420 nan 0.000 0.218 134 P C 0.497 177.799 177.300 0.003 0.000 1.154 134 P CA 2.128 65.213 63.100 -0.026 0.000 0.872 134 P CB -0.256 31.434 31.700 -0.016 0.000 0.790 135 T N -4.606 109.977 114.554 0.049 0.000 2.773 135 T HA 0.370 4.719 4.350 -0.001 0.000 0.278 135 T C -0.714 174.135 174.700 0.249 0.000 1.011 135 T CA -0.916 61.244 62.100 0.100 0.000 1.014 135 T CB 0.474 69.382 68.868 0.067 0.000 1.293 135 T HN -0.272 nan 8.240 nan 0.000 0.554 136 D N 2.103 122.622 120.400 0.199 0.000 2.571 136 D HA 0.277 4.916 4.640 -0.001 0.000 0.231 136 D C 0.339 176.875 176.300 0.394 0.000 1.133 136 D CA 1.056 55.199 54.000 0.239 0.000 0.862 136 D CB 0.024 40.849 40.800 0.041 0.000 1.179 136 D HN 0.771 nan 8.370 nan 0.000 0.474 137 H N -1.812 117.457 119.070 0.331 0.000 2.990 137 H HA 0.626 5.181 4.556 -0.001 0.000 0.336 137 H C -1.526 173.950 175.328 0.248 0.000 1.306 137 H CA -1.123 55.104 56.048 0.298 0.000 1.118 137 H CB 0.095 29.953 29.762 0.160 0.000 1.856 137 H HN 0.123 nan 8.280 nan 0.000 0.538 138 V N 0.599 120.589 119.914 0.126 0.000 2.495 138 V HA 0.679 4.799 4.120 -0.001 0.000 0.298 138 V C 0.570 176.631 176.094 -0.055 0.000 1.031 138 V CA -0.003 62.148 62.300 -0.248 0.000 0.871 138 V CB 1.235 32.784 31.823 -0.457 0.000 0.988 138 V HN 1.081 nan 8.190 nan 0.000 0.432 139 G N 3.683 112.443 108.800 -0.067 0.000 2.818 139 G HA2 0.772 4.732 3.960 -0.001 0.000 0.286 139 G HA3 0.772 4.732 3.960 -0.001 0.000 0.286 139 G C -1.349 173.580 174.900 0.048 0.000 1.364 139 G CA -0.613 44.524 45.100 0.061 0.000 0.938 139 G HN 0.434 nan 8.290 nan 0.000 0.490 140 I N 1.720 122.340 120.570 0.083 0.000 2.495 140 I HA 0.260 4.429 4.170 -0.001 0.000 0.277 140 I C -1.229 174.944 176.117 0.093 0.000 1.045 140 I CA -0.660 60.701 61.300 0.102 0.000 1.135 140 I CB 0.924 38.978 38.000 0.090 0.000 1.241 140 I HN 0.314 nan 8.210 nan 0.000 0.469 141 D N 5.082 125.554 120.400 0.120 0.000 2.210 141 D HA 0.493 5.132 4.640 -0.001 0.000 0.249 141 D C -0.173 176.086 176.300 -0.067 0.000 1.062 141 D CA -0.033 54.009 54.000 0.071 0.000 0.891 141 D CB 2.333 43.270 40.800 0.228 0.000 1.186 141 D HN 0.110 nan 8.370 nan 0.000 0.432 142 V N 3.416 123.215 119.914 -0.191 0.000 2.439 142 V HA 0.243 4.363 4.120 -0.001 0.000 0.277 142 V C -0.122 175.725 176.094 -0.412 0.000 1.008 142 V CA -0.923 61.211 62.300 -0.277 0.000 0.846 142 V CB 0.789 32.540 31.823 -0.120 0.000 1.031 142 V HN 0.616 nan 8.190 nan 0.000 0.441 143 N N 1.446 119.650 118.700 -0.827 0.000 2.753 143 N HA -0.182 4.557 4.740 -0.001 0.000 0.251 143 N C 0.032 175.336 175.510 -0.344 0.000 1.097 143 N CA 1.646 54.302 53.050 -0.656 0.000 0.786 143 N CB -0.628 37.681 38.487 -0.298 0.000 1.137 143 N HN 0.880 nan 8.380 nan 0.000 0.566 144 S N -1.232 114.290 115.700 -0.296 0.000 2.560 144 S HA 0.377 4.847 4.470 -0.001 0.000 0.283 144 S C 0.693 175.364 174.600 0.119 0.000 1.141 144 S CA -0.190 58.016 58.200 0.010 0.000 0.902 144 S CB 1.270 64.459 63.200 -0.017 0.000 1.104 144 S HN 0.285 nan 8.310 nan 0.000 0.454 145 V N 0.337 120.299 119.914 0.080 0.000 3.444 145 V HA 0.263 4.383 4.120 -0.001 0.000 0.271 145 V C 0.729 176.839 176.094 0.026 0.000 1.188 145 V CA 1.254 63.554 62.300 -0.001 0.000 1.168 145 V CB -0.534 31.106 31.823 -0.305 0.000 0.810 145 V HN 0.789 nan 8.190 nan 0.000 0.500 146 D N 2.041 122.477 120.400 0.059 0.000 2.517 146 D HA 0.173 4.813 4.640 -0.001 0.000 0.220 146 D C 0.246 176.591 176.300 0.075 0.000 1.158 146 D CA 0.222 54.283 54.000 0.103 0.000 0.992 146 D CB 0.168 41.035 40.800 0.111 0.000 1.058 146 D HN 0.445 nan 8.370 nan 0.000 0.516 147 S N 1.241 116.996 115.700 0.092 0.000 2.593 147 S HA -0.081 4.388 4.470 -0.001 0.000 0.303 147 S C 1.863 176.493 174.600 0.049 0.000 1.267 147 S CA -0.529 57.720 58.200 0.082 0.000 1.047 147 S CB 1.318 64.586 63.200 0.114 0.000 0.777 147 S HN 0.333 nan 8.310 nan 0.000 0.498 148 V N 2.896 122.833 119.914 0.039 0.000 2.379 148 V HA -0.016 4.103 4.120 -0.001 0.000 0.245 148 V C 1.085 177.196 176.094 0.028 0.000 1.044 148 V CA 1.602 63.916 62.300 0.024 0.000 1.036 148 V CB -0.272 31.561 31.823 0.018 0.000 0.664 148 V HN 0.756 nan 8.190 nan 0.000 0.453 149 K N -0.150 120.274 120.400 0.040 0.000 2.477 149 K HA 0.520 4.840 4.320 -0.001 0.000 0.255 149 K C -1.099 175.532 176.600 0.052 0.000 0.952 149 K CA -0.279 56.030 56.287 0.037 0.000 0.826 149 K CB 2.456 34.977 32.500 0.035 0.000 1.331 149 K HN 0.309 nan 8.250 nan 0.000 0.437 150 T N -1.505 113.078 114.554 0.048 0.000 2.868 150 T HA 0.567 4.916 4.350 -0.001 0.000 0.306 150 T C -1.493 173.250 174.700 0.073 0.000 1.224 150 T CA -0.788 61.357 62.100 0.075 0.000 1.012 150 T CB 1.662 70.562 68.868 0.054 0.000 1.221 150 T HN 0.311 nan 8.240 nan 0.000 0.499 151 V N 1.861 121.841 119.914 0.110 0.000 2.808 151 V HA 0.628 4.747 4.120 -0.001 0.000 0.308 151 V C -2.819 173.386 176.094 0.184 0.000 1.099 151 V CA -2.450 59.917 62.300 0.112 0.000 0.920 151 V CB 2.405 34.279 31.823 0.084 0.000 1.014 151 V HN 0.876 nan 8.190 nan 0.000 0.425 152 P HA 0.146 nan 4.420 nan 0.000 0.263 152 P C -1.560 175.918 177.300 0.297 0.000 1.195 152 P CA 0.540 63.763 63.100 0.204 0.000 0.762 152 P CB 0.155 31.932 31.700 0.129 0.000 0.799 153 W N 4.287 125.654 121.300 0.111 0.000 2.992 153 W HA 0.569 5.228 4.660 -0.001 0.000 0.342 153 W C -1.517 175.071 176.519 0.114 0.000 1.176 153 W CA -0.773 56.638 57.345 0.109 0.000 1.118 153 W CB 1.485 31.014 29.460 0.115 0.000 1.457 153 W HN 0.135 nan 8.180 nan 0.000 0.573 154 N N 1.991 120.202 118.700 -0.815 0.000 2.461 154 N HA 0.326 5.066 4.740 -0.001 0.000 0.284 154 N C -1.719 173.050 175.510 -1.235 0.000 1.049 154 N CA -0.268 52.340 53.050 -0.736 0.000 0.889 154 N CB 1.989 40.280 38.487 -0.326 0.000 1.365 154 N HN 0.298 nan 8.380 nan 0.000 0.499 155 S N 2.427 117.508 115.700 -1.032 0.000 2.499 155 S HA 0.451 4.921 4.470 -0.001 0.000 0.275 155 S C -0.672 173.760 174.600 -0.280 0.000 1.257 155 S CA -0.430 57.305 58.200 -0.775 0.000 1.050 155 S CB 0.227 63.195 63.200 -0.387 0.000 0.937 155 S HN 0.333 nan 8.310 nan 0.000 0.490 156 V N 5.152 124.986 119.914 -0.134 0.000 2.357 156 V HA 0.342 4.462 4.120 -0.001 0.000 0.284 156 V C 0.486 176.599 176.094 0.032 0.000 1.018 156 V CA -0.732 61.545 62.300 -0.039 0.000 0.841 156 V CB 1.428 33.235 31.823 -0.026 0.000 0.991 156 V HN 0.945 nan 8.190 nan 0.000 0.437 157 S N 4.172 119.890 115.700 0.030 0.000 2.563 157 S HA 0.311 4.780 4.470 -0.001 0.000 0.294 157 S C 1.425 176.055 174.600 0.050 0.000 1.279 157 S CA 1.031 59.260 58.200 0.049 0.000 1.069 157 S CB 0.061 63.282 63.200 0.035 0.000 0.828 157 S HN 1.989 nan 8.310 nan 0.000 0.497 158 G N 2.748 111.585 108.800 0.062 0.000 2.166 158 G HA2 -0.138 3.821 3.960 -0.001 0.000 0.260 158 G HA3 -0.138 3.821 3.960 -0.001 0.000 0.260 158 G C 0.156 175.090 174.900 0.057 0.000 0.986 158 G CA 0.269 45.402 45.100 0.054 0.000 0.683 158 G HN 1.411 nan 8.290 nan 0.000 0.527 159 A N -0.381 122.482 122.820 0.073 0.000 2.301 159 A HA 0.769 5.088 4.320 -0.001 0.000 0.312 159 A C 0.284 177.907 177.584 0.065 0.000 1.182 159 A CA -0.243 51.832 52.037 0.064 0.000 0.826 159 A CB 1.660 20.699 19.000 0.065 0.000 1.134 159 A HN 1.025 nan 8.150 nan 0.000 0.501 160 V N 3.493 123.424 119.914 0.028 0.000 2.461 160 V HA 0.278 4.397 4.120 -0.001 0.000 0.275 160 V C 0.066 176.106 176.094 -0.091 0.000 1.047 160 V CA -0.082 62.208 62.300 -0.016 0.000 0.955 160 V CB 1.060 32.879 31.823 -0.006 0.000 0.988 160 V HN 0.610 nan 8.190 nan 0.000 0.471 161 V N 5.873 125.622 119.914 -0.276 0.000 2.547 161 V HA 0.482 4.601 4.120 -0.001 0.000 0.299 161 V C 0.019 175.850 176.094 -0.439 0.000 1.040 161 V CA -1.040 61.012 62.300 -0.412 0.000 0.913 161 V CB 1.785 33.128 31.823 -0.800 0.000 0.992 161 V HN 0.779 nan 8.190 nan 0.000 0.449 162 K N 2.809 123.044 120.400 -0.276 0.000 2.244 162 K HA 0.773 5.092 4.320 -0.001 0.000 0.260 162 K C -1.485 174.944 176.600 -0.284 0.000 0.951 162 K CA -0.636 55.510 56.287 -0.235 0.000 0.826 162 K CB 2.284 34.706 32.500 -0.130 0.000 1.108 162 K HN 0.441 nan 8.250 nan 0.000 0.433 163 V N 2.279 121.938 119.914 -0.424 0.000 2.525 163 V HA 0.277 4.396 4.120 -0.001 0.000 0.299 163 V C -0.564 175.185 176.094 -0.575 0.000 1.034 163 V CA -0.776 61.207 62.300 -0.528 0.000 0.863 163 V CB 2.012 33.337 31.823 -0.829 0.000 0.999 163 V HN 0.761 nan 8.190 nan 0.000 0.423 164 T N 4.483 118.856 114.554 -0.303 0.000 2.770 164 T HA 0.633 4.983 4.350 -0.001 0.000 0.283 164 T C -0.389 174.240 174.700 -0.119 0.000 0.988 164 T CA -0.342 61.633 62.100 -0.208 0.000 0.957 164 T CB 1.519 70.316 68.868 -0.119 0.000 0.930 164 T HN 0.364 nan 8.240 nan 0.000 0.443 165 V N 5.089 124.964 119.914 -0.066 0.000 2.555 165 V HA 0.614 4.733 4.120 -0.001 0.000 0.302 165 V C -0.294 175.856 176.094 0.094 0.000 1.038 165 V CA -0.824 61.529 62.300 0.089 0.000 0.887 165 V CB 1.796 33.781 31.823 0.270 0.000 0.991 165 V HN 0.797 nan 8.190 nan 0.000 0.434 166 I N 3.768 124.366 120.570 0.047 0.000 2.582 166 I HA 0.464 4.633 4.170 -0.001 0.000 0.292 166 I C -1.702 174.335 176.117 -0.133 0.000 1.066 166 I CA -0.754 60.513 61.300 -0.055 0.000 1.053 166 I CB 2.468 40.426 38.000 -0.070 0.000 1.241 166 I HN 0.651 nan 8.210 nan 0.000 0.421 167 Y N 4.556 124.573 120.300 -0.471 0.000 2.361 167 Y HA 0.381 4.930 4.550 -0.001 0.000 0.337 167 Y C -0.873 174.840 175.900 -0.313 0.000 0.965 167 Y CA -0.694 57.097 58.100 -0.515 0.000 1.091 167 Y CB 1.530 39.336 38.460 -1.090 0.000 1.182 167 Y HN 0.476 nan 8.280 nan 0.000 0.450 168 D N 2.712 122.705 120.400 -0.678 0.000 2.274 168 D HA 0.166 4.805 4.640 -0.001 0.000 0.239 168 D C 0.973 177.035 176.300 -0.397 0.000 1.104 168 D CA 0.382 54.142 54.000 -0.400 0.000 0.840 168 D CB 1.502 42.118 40.800 -0.307 0.000 1.100 168 D HN 0.615 nan 8.370 nan 0.000 0.477 169 S N 2.240 117.888 115.700 -0.087 0.000 2.365 169 S HA -0.268 4.201 4.470 -0.001 0.000 0.225 169 S C 1.799 176.399 174.600 -0.000 0.000 1.039 169 S CA 1.714 59.952 58.200 0.062 0.000 1.033 169 S CB -0.586 62.667 63.200 0.089 0.000 0.887 169 S HN 0.496 nan 8.310 nan 0.000 0.447 170 S N 2.547 118.215 115.700 -0.052 0.000 2.311 170 S HA -0.106 4.363 4.470 -0.001 0.000 0.209 170 S C 2.268 176.816 174.600 -0.086 0.000 1.029 170 S CA 1.444 59.614 58.200 -0.049 0.000 0.968 170 S CB -1.997 61.176 63.200 -0.043 0.000 0.946 170 S HN 0.830 nan 8.310 nan 0.000 0.450 171 T N 0.154 114.635 114.554 -0.121 0.000 3.026 171 T HA -0.052 4.297 4.350 -0.001 0.000 0.271 171 T C 0.637 175.230 174.700 -0.179 0.000 1.149 171 T CA 1.219 63.239 62.100 -0.132 0.000 1.088 171 T CB -1.149 67.637 68.868 -0.137 0.000 0.857 171 T HN 0.592 nan 8.240 nan 0.000 0.551 172 K N 0.968 121.212 120.400 -0.260 0.000 3.012 172 K HA -0.133 4.186 4.320 -0.001 0.000 0.259 172 K C -0.644 175.717 176.600 -0.397 0.000 0.989 172 K CA 0.834 56.934 56.287 -0.311 0.000 0.728 172 K CB -2.465 30.009 32.500 -0.043 0.000 1.260 172 K HN 0.522 nan 8.250 nan 0.000 0.480 173 T N 1.458 115.697 114.554 -0.524 0.000 2.733 173 T HA 0.365 4.715 4.350 -0.001 0.000 0.294 173 T C -0.221 174.262 174.700 -0.361 0.000 0.956 173 T CA -0.737 61.166 62.100 -0.329 0.000 0.987 173 T CB 1.090 69.829 68.868 -0.215 0.000 0.920 173 T HN 0.183 nan 8.240 nan 0.000 0.470 174 L N 4.142 125.323 121.223 -0.071 0.000 2.255 174 L HA 0.531 4.870 4.340 -0.001 0.000 0.289 174 L C -0.384 176.528 176.870 0.071 0.000 1.046 174 L CA 0.126 55.041 54.840 0.125 0.000 0.816 174 L CB 0.618 42.868 42.059 0.319 0.000 1.197 174 L HN 0.503 nan 8.230 nan 0.000 0.427 175 S N 4.427 120.153 115.700 0.043 0.000 2.596 175 S HA 0.652 5.121 4.470 -0.001 0.000 0.318 175 S C -0.403 174.232 174.600 0.060 0.000 1.097 175 S CA -0.626 57.593 58.200 0.032 0.000 1.080 175 S CB 1.427 64.616 63.200 -0.018 0.000 0.991 175 S HN 0.407 nan 8.310 nan 0.000 0.471 176 V N 1.940 121.896 119.914 0.071 0.000 2.837 176 V HA 0.910 5.029 4.120 -0.001 0.000 0.310 176 V C 0.107 176.217 176.094 0.027 0.000 1.059 176 V CA -0.747 61.596 62.300 0.073 0.000 1.004 176 V CB 1.644 33.529 31.823 0.104 0.000 1.045 176 V HN 0.962 nan 8.190 nan 0.000 0.465 177 A N 2.772 125.598 122.820 0.010 0.000 2.530 177 A HA 0.672 4.991 4.320 -0.001 0.000 0.279 177 A C -1.122 176.454 177.584 -0.013 0.000 1.109 177 A CA -0.369 51.665 52.037 -0.005 0.000 0.763 177 A CB 1.234 20.223 19.000 -0.019 0.000 1.257 177 A HN 0.582 nan 8.150 nan 0.000 0.424 178 V N 2.647 122.566 119.914 0.010 0.000 2.385 178 V HA 0.401 4.520 4.120 -0.001 0.000 0.269 178 V C 0.326 176.448 176.094 0.046 0.000 1.043 178 V CA -0.018 62.294 62.300 0.019 0.000 0.906 178 V CB 1.246 33.052 31.823 -0.029 0.000 0.995 178 V HN 0.823 nan 8.190 nan 0.000 0.467 179 T N 5.753 120.312 114.554 0.009 0.000 2.743 179 T HA 0.323 4.672 4.350 -0.001 0.000 0.292 179 T C 0.244 174.981 174.700 0.063 0.000 0.972 179 T CA -0.442 61.675 62.100 0.029 0.000 0.967 179 T CB 0.178 69.036 68.868 -0.016 0.000 0.926 179 T HN 0.612 nan 8.240 nan 0.000 0.459 180 N N 2.244 121.020 118.700 0.126 0.000 2.379 180 N HA 0.097 4.836 4.740 -0.001 0.000 0.260 180 N C 1.058 176.613 175.510 0.076 0.000 1.254 180 N CA -0.486 52.653 53.050 0.149 0.000 0.958 180 N CB 0.923 39.524 38.487 0.190 0.000 1.208 180 N HN 0.554 nan 8.380 nan 0.000 0.532 181 D N 0.369 120.809 120.400 0.067 0.000 2.097 181 D HA -0.157 4.483 4.640 -0.001 0.000 0.195 181 D C 1.565 177.885 176.300 0.033 0.000 0.989 181 D CA 1.462 55.486 54.000 0.039 0.000 0.827 181 D CB -0.109 40.712 40.800 0.036 0.000 0.966 181 D HN 0.706 nan 8.370 nan 0.000 0.456 182 N N -1.824 116.899 118.700 0.037 0.000 2.364 182 N HA -0.067 4.672 4.740 -0.001 0.000 0.183 182 N C 1.456 176.984 175.510 0.030 0.000 1.022 182 N CA 1.117 54.184 53.050 0.030 0.000 0.883 182 N CB 0.286 38.790 38.487 0.029 0.000 0.965 182 N HN 0.299 nan 8.380 nan 0.000 0.438 183 G N 0.330 109.152 108.800 0.037 0.000 3.180 183 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.197 183 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.197 183 G C -0.713 174.213 174.900 0.042 0.000 1.149 183 G CA -0.068 45.051 45.100 0.032 0.000 0.847 183 G HN 0.367 nan 8.290 nan 0.000 0.469 184 D N 1.778 122.210 120.400 0.052 0.000 2.601 184 D HA 0.375 5.015 4.640 -0.001 0.000 0.229 184 D C 0.983 177.333 176.300 0.083 0.000 1.140 184 D CA 1.148 55.187 54.000 0.064 0.000 0.862 184 D CB 0.508 41.352 40.800 0.074 0.000 1.192 184 D HN 0.858 nan 8.370 nan 0.000 0.480 185 I N -1.919 118.696 120.570 0.074 0.000 2.441 185 I HA 0.519 4.689 4.170 -0.001 0.000 0.295 185 I C -0.456 175.717 176.117 0.094 0.000 0.994 185 I CA -0.715 60.631 61.300 0.077 0.000 1.144 185 I CB 2.117 40.142 38.000 0.042 0.000 1.314 185 I HN -0.012 nan 8.210 nan 0.000 0.445 186 T N 3.635 118.255 114.554 0.111 0.000 2.823 186 T HA 0.662 5.011 4.350 -0.001 0.000 0.279 186 T C -0.063 174.669 174.700 0.052 0.000 0.998 186 T CA -0.521 61.647 62.100 0.113 0.000 0.994 186 T CB 1.682 70.665 68.868 0.191 0.000 0.960 186 T HN 0.904 nan 8.240 nan 0.000 0.448 187 T N 0.568 115.148 114.554 0.042 0.000 2.916 187 T HA 0.798 5.147 4.350 -0.001 0.000 0.305 187 T C -0.965 173.747 174.700 0.020 0.000 1.119 187 T CA -0.818 61.295 62.100 0.021 0.000 1.008 187 T CB 1.493 70.372 68.868 0.018 0.000 1.129 187 T HN 0.691 nan 8.240 nan 0.000 0.480 188 I N 1.017 121.596 120.570 0.014 0.000 2.913 188 I HA 0.803 4.973 4.170 -0.001 0.000 0.302 188 I C -1.776 174.356 176.117 0.025 0.000 1.246 188 I CA -1.043 60.268 61.300 0.019 0.000 1.010 188 I CB 1.923 39.930 38.000 0.010 0.000 1.259 188 I HN 1.228 nan 8.210 nan 0.000 0.434 189 A N 4.620 127.456 122.820 0.026 0.000 2.572 189 A HA 0.824 5.143 4.320 -0.001 0.000 0.295 189 A C -1.566 176.035 177.584 0.027 0.000 1.072 189 A CA -0.410 51.642 52.037 0.025 0.000 0.691 189 A CB 2.103 21.105 19.000 0.003 0.000 1.291 189 A HN 0.626 nan 8.150 nan 0.000 0.404 190 Q N 0.251 120.071 119.800 0.034 0.000 2.479 190 Q HA 0.535 4.874 4.340 -0.001 0.000 0.276 190 Q C -2.000 174.021 176.000 0.035 0.000 0.989 190 Q CA -0.403 55.422 55.803 0.036 0.000 0.864 190 Q CB 2.108 30.881 28.738 0.057 0.000 1.444 190 Q HN 0.853 nan 8.270 nan 0.000 0.388 191 V N 3.078 123.002 119.914 0.018 0.000 2.530 191 V HA 0.648 4.767 4.120 -0.001 0.000 0.282 191 V C -0.603 175.527 176.094 0.059 0.000 1.048 191 V CA -0.224 62.083 62.300 0.012 0.000 0.997 191 V CB 1.338 33.155 31.823 -0.010 0.000 0.987 191 V HN 0.603 nan 8.190 nan 0.000 0.477 192 V N 3.868 123.852 119.914 0.118 0.000 2.610 192 V HA 0.247 4.367 4.120 -0.001 0.000 0.288 192 V C -0.462 175.734 176.094 0.171 0.000 1.055 192 V CA -0.809 61.572 62.300 0.136 0.000 0.902 192 V CB 1.788 33.718 31.823 0.177 0.000 1.030 192 V HN 0.852 nan 8.190 nan 0.000 0.448 193 D N 4.169 124.615 120.400 0.077 0.000 2.346 193 D HA 0.162 4.802 4.640 -0.001 0.000 0.267 193 D C 1.142 177.452 176.300 0.018 0.000 1.320 193 D CA 0.201 54.229 54.000 0.046 0.000 0.951 193 D CB 1.140 41.920 40.800 -0.034 0.000 1.079 193 D HN 0.517 nan 8.370 nan 0.000 0.509 194 L N 3.586 124.846 121.223 0.063 0.000 2.131 194 L HA -0.153 4.187 4.340 -0.001 0.000 0.210 194 L C 2.406 179.209 176.870 -0.112 0.000 1.092 194 L CA 0.953 55.794 54.840 0.003 0.000 0.759 194 L CB -0.200 41.840 42.059 -0.031 0.000 0.903 194 L HN 0.362 nan 8.230 nan 0.000 0.435 195 K N 0.182 120.376 120.400 -0.344 0.000 2.439 195 K HA -0.083 4.236 4.320 -0.001 0.000 0.197 195 K C 1.781 178.003 176.600 -0.630 0.000 1.041 195 K CA 0.885 56.584 56.287 -0.980 0.000 0.970 195 K CB 0.159 32.056 32.500 -1.004 0.000 0.773 195 K HN 0.283 nan 8.250 nan 0.000 0.479 196 A N 0.395 123.048 122.820 -0.277 0.000 2.014 196 A HA 0.069 4.388 4.320 -0.001 0.000 0.210 196 A C 1.516 179.064 177.584 -0.059 0.000 1.188 196 A CA 0.297 52.240 52.037 -0.158 0.000 0.731 196 A CB 0.188 19.122 19.000 -0.110 0.000 0.858 196 A HN 0.065 nan 8.150 nan 0.000 0.464 197 K N -0.614 119.778 120.400 -0.013 0.000 2.335 197 K HA 0.377 4.696 4.320 -0.001 0.000 0.195 197 K C 0.100 176.834 176.600 0.223 0.000 1.058 197 K CA 0.319 56.637 56.287 0.052 0.000 0.988 197 K CB 0.058 32.572 32.500 0.023 0.000 0.880 197 K HN 0.401 nan 8.250 nan 0.000 0.513 198 L N 3.109 124.457 121.223 0.209 0.000 2.330 198 L HA 0.386 4.725 4.340 -0.001 0.000 0.271 198 L C -2.261 174.856 176.870 0.411 0.000 1.013 198 L CA -2.288 52.712 54.840 0.267 0.000 0.816 198 L CB 1.863 44.014 42.059 0.154 0.000 1.287 198 L HN -0.111 nan 8.230 nan 0.000 0.435 199 P HA 0.100 nan 4.420 nan 0.000 0.275 199 P C -0.032 177.331 177.300 0.105 0.000 1.266 199 P CA -0.293 62.951 63.100 0.241 0.000 0.793 199 P CB 0.924 32.665 31.700 0.068 0.000 1.074 200 E N 0.218 120.208 120.200 -0.350 0.000 2.049 200 E HA -0.188 4.161 4.350 -0.001 0.000 0.198 200 E C 0.344 176.718 176.600 -0.377 0.000 1.007 200 E CA 1.424 57.304 56.400 -0.867 0.000 0.809 200 E CB -0.166 29.028 29.700 -0.844 0.000 0.749 200 E HN 0.409 nan 8.360 nan 0.000 0.450 201 R N 0.837 121.206 120.500 -0.218 0.000 2.207 201 R HA 0.247 4.586 4.340 -0.001 0.000 0.334 201 R C -0.263 175.968 176.300 -0.115 0.000 1.013 201 R CA -0.417 55.603 56.100 -0.133 0.000 0.858 201 R CB 1.433 31.666 30.300 -0.111 0.000 1.094 201 R HN -0.022 nan 8.270 nan 0.000 0.457 202 V N -0.987 118.852 119.914 -0.125 0.000 3.182 202 V HA 0.659 4.778 4.120 -0.001 0.000 0.311 202 V C -0.456 175.485 176.094 -0.254 0.000 1.221 202 V CA -1.104 61.069 62.300 -0.211 0.000 1.060 202 V CB 2.153 33.795 31.823 -0.301 0.000 1.164 202 V HN 0.575 nan 8.190 nan 0.000 0.466 203 K N 0.136 120.308 120.400 -0.381 0.000 2.464 203 K HA 0.656 4.975 4.320 -0.001 0.000 0.253 203 K C -2.001 174.220 176.600 -0.631 0.000 0.933 203 K CA -0.314 55.768 56.287 -0.341 0.000 0.801 203 K CB 2.389 34.764 32.500 -0.208 0.000 1.271 203 K HN 0.583 nan 8.250 nan 0.000 0.430 204 F N 0.293 120.062 119.950 -0.302 0.000 2.458 204 F HA 0.689 5.216 4.527 -0.001 0.000 0.330 204 F C 0.888 176.441 175.800 -0.412 0.000 1.082 204 F CA 0.033 57.770 58.000 -0.438 0.000 0.995 204 F CB 2.240 41.090 39.000 -0.249 0.000 1.170 204 F HN 0.663 nan 8.300 nan 0.000 0.478 205 G N 1.119 109.466 108.800 -0.755 0.000 2.430 205 G HA2 0.542 4.501 3.960 -0.001 0.000 0.300 205 G HA3 0.542 4.501 3.960 -0.001 0.000 0.300 205 G C -2.300 172.060 174.900 -0.901 0.000 1.330 205 G CA -0.789 43.882 45.100 -0.716 0.000 0.813 205 G HN 0.277 nan 8.290 nan 0.000 0.487 206 F N 0.234 120.054 119.950 -0.217 0.000 2.520 206 F HA 0.813 5.339 4.527 -0.001 0.000 0.322 206 F C 0.548 176.386 175.800 0.064 0.000 1.103 206 F CA -0.697 57.241 58.000 -0.103 0.000 0.926 206 F CB 2.693 41.503 39.000 -0.317 0.000 1.154 206 F HN 0.509 nan 8.300 nan 0.000 0.453 207 S N 1.357 117.178 115.700 0.201 0.000 2.599 207 S HA 0.966 5.435 4.470 -0.001 0.000 0.287 207 S C -1.083 173.436 174.600 -0.134 0.000 1.105 207 S CA -0.259 57.927 58.200 -0.023 0.000 0.899 207 S CB 1.638 64.658 63.200 -0.300 0.000 1.100 207 S HN 0.980 nan 8.310 nan 0.000 0.482 208 A N 1.301 124.026 122.820 -0.159 0.000 2.588 208 A HA 0.954 5.273 4.320 -0.001 0.000 0.290 208 A C -0.894 176.617 177.584 -0.122 0.000 1.136 208 A CA -0.277 51.636 52.037 -0.206 0.000 0.681 208 A CB 1.157 20.020 19.000 -0.229 0.000 1.282 208 A HN 1.774 nan 8.150 nan 0.000 0.421 209 S N -1.497 114.162 115.700 -0.068 0.000 2.595 209 S HA 0.841 5.310 4.470 -0.001 0.000 0.270 209 S C -0.348 174.279 174.600 0.044 0.000 1.145 209 S CA -0.088 58.098 58.200 -0.023 0.000 0.825 209 S CB 0.927 64.088 63.200 -0.066 0.000 1.107 209 S HN 2.395 nan 8.310 nan 0.000 0.461 210 G N 0.169 108.969 108.800 -0.001 0.000 2.725 210 G HA2 0.804 4.763 3.960 -0.001 0.000 0.288 210 G HA3 0.804 4.763 3.960 -0.001 0.000 0.288 210 G C -0.609 174.264 174.900 -0.046 0.000 1.399 210 G CA -0.219 44.864 45.100 -0.027 0.000 0.859 210 G HN 1.574 nan 8.290 nan 0.000 0.479 211 S N -1.162 114.499 115.700 -0.065 0.000 2.874 211 S HA 0.517 4.986 4.470 -0.001 0.000 0.318 211 S C 1.223 175.812 174.600 -0.019 0.000 1.109 211 S CA -0.651 57.521 58.200 -0.046 0.000 0.878 211 S CB 1.031 64.184 63.200 -0.079 0.000 1.307 211 S HN 0.601 nan 8.310 nan 0.000 0.592 212 L N 0.020 121.245 121.223 0.004 0.000 2.072 212 L HA 0.193 4.533 4.340 -0.001 0.000 0.205 212 L C 1.949 178.877 176.870 0.097 0.000 1.079 212 L CA 1.840 56.703 54.840 0.039 0.000 0.752 212 L CB -0.871 41.205 42.059 0.028 0.000 0.906 212 L HN 0.943 nan 8.230 nan 0.000 0.436 213 G N -1.385 107.453 108.800 0.065 0.000 3.020 213 G HA2 0.164 4.123 3.960 -0.001 0.000 0.217 213 G HA3 0.164 4.123 3.960 -0.001 0.000 0.217 213 G C 0.551 175.533 174.900 0.138 0.000 1.144 213 G CA 0.416 45.578 45.100 0.104 0.000 0.760 213 G HN 0.443 nan 8.290 nan 0.000 0.548 214 G N 0.363 109.168 108.800 0.009 0.000 2.437 214 G HA2 0.662 4.621 3.960 -0.001 0.000 0.315 214 G HA3 0.662 4.621 3.960 -0.001 0.000 0.315 214 G C -0.637 174.210 174.900 -0.087 0.000 1.210 214 G CA -0.639 44.414 45.100 -0.078 0.000 0.943 214 G HN 0.232 nan 8.290 nan 0.000 0.471 215 R N 1.032 121.466 120.500 -0.111 0.000 2.680 215 R HA 0.625 4.964 4.340 -0.001 0.000 0.269 215 R C -0.895 175.249 176.300 -0.260 0.000 1.026 215 R CA -0.909 55.023 56.100 -0.280 0.000 0.889 215 R CB 2.481 32.425 30.300 -0.594 0.000 1.241 215 R HN 0.813 nan 8.270 nan 0.000 0.463 216 Q N 0.853 120.446 119.800 -0.344 0.000 2.829 216 Q HA 0.384 4.724 4.340 -0.001 0.000 0.296 216 Q C -1.432 174.265 176.000 -0.506 0.000 0.893 216 Q CA -0.940 54.666 55.803 -0.328 0.000 0.772 216 Q CB 0.945 29.559 28.738 -0.207 0.000 1.489 216 Q HN 0.466 nan 8.270 nan 0.000 0.420 217 I N 1.317 121.681 120.570 -0.344 0.000 2.428 217 I HA 0.293 4.462 4.170 -0.001 0.000 0.289 217 I C -0.609 175.337 176.117 -0.285 0.000 1.019 217 I CA -0.506 60.617 61.300 -0.294 0.000 1.351 217 I CB 0.719 38.640 38.000 -0.132 0.000 1.412 217 I HN 0.545 nan 8.210 nan 0.000 0.513 218 H N 6.411 125.439 119.070 -0.071 0.000 2.792 218 H HA 0.458 5.013 4.556 -0.001 0.000 0.298 218 H C -0.913 174.354 175.328 -0.100 0.000 1.042 218 H CA -0.624 55.371 56.048 -0.089 0.000 1.300 218 H CB 1.066 30.754 29.762 -0.124 0.000 1.431 218 H HN 0.323 nan 8.280 nan 0.000 0.496 219 L N 4.592 125.849 121.223 0.057 0.000 2.287 219 L HA 0.344 4.683 4.340 -0.001 0.000 0.287 219 L C -0.481 176.382 176.870 -0.011 0.000 1.022 219 L CA -0.878 53.967 54.840 0.008 0.000 0.814 219 L CB 1.437 43.521 42.059 0.041 0.000 1.217 219 L HN 0.588 nan 8.230 nan 0.000 0.420 220 I N 4.382 124.871 120.570 -0.135 0.000 2.307 220 I HA 0.230 4.399 4.170 -0.001 0.000 0.287 220 I C 1.186 177.307 176.117 0.007 0.000 1.054 220 I CA -0.011 61.154 61.300 -0.225 0.000 1.218 220 I CB 1.200 38.856 38.000 -0.574 0.000 1.398 220 I HN 0.678 nan 8.210 nan 0.000 0.475 221 R N 3.300 123.884 120.500 0.139 0.000 2.100 221 R HA 0.051 4.390 4.340 -0.001 0.000 0.220 221 R C 0.550 177.095 176.300 0.409 0.000 1.091 221 R CA 0.614 56.862 56.100 0.247 0.000 0.986 221 R CB 0.094 30.487 30.300 0.156 0.000 0.888 221 R HN 0.719 nan 8.270 nan 0.000 0.444 222 S N -1.609 114.337 115.700 0.409 0.000 2.588 222 S HA 0.492 4.961 4.470 -0.001 0.000 0.269 222 S C -2.139 172.871 174.600 0.684 0.000 1.157 222 S CA -1.026 57.468 58.200 0.490 0.000 0.824 222 S CB 2.057 65.433 63.200 0.293 0.000 1.126 222 S HN 0.275 nan 8.310 nan 0.000 0.464 223 W N 2.025 123.635 121.300 0.516 0.000 3.624 223 W HA 0.652 5.312 4.660 -0.000 0.000 0.312 223 W C -1.564 175.231 176.519 0.460 0.000 1.203 223 W CA -0.266 57.455 57.345 0.626 0.000 1.225 223 W CB 1.630 31.657 29.460 0.945 0.000 1.321 223 W HN 1.293 nan 8.180 nan 0.000 0.506 224 S N 5.319 121.218 115.700 0.331 0.000 2.594 224 S HA 0.827 5.297 4.470 -0.001 0.000 0.296 224 S C -1.656 172.739 174.600 -0.341 0.000 1.124 224 S CA -0.508 57.599 58.200 -0.155 0.000 1.011 224 S CB 1.862 65.027 63.200 -0.059 0.000 1.016 224 S HN 0.547 nan 8.310 nan 0.000 0.485 225 F N 1.785 121.065 119.950 -1.116 0.000 2.576 225 F HA 0.784 5.310 4.527 -0.001 0.000 0.313 225 F C -1.021 174.206 175.800 -0.955 0.000 1.078 225 F CA -0.052 57.288 58.000 -1.101 0.000 0.921 225 F CB 2.370 40.339 39.000 -1.719 0.000 1.232 225 F HN 0.702 nan 8.300 nan 0.000 0.459 226 T N 3.178 117.016 114.554 -1.193 0.000 3.172 226 T HA 0.524 4.873 4.350 -0.001 0.000 0.320 226 T C -1.488 172.724 174.700 -0.813 0.000 1.085 226 T CA -0.814 60.841 62.100 -0.743 0.000 1.052 226 T CB 1.344 69.964 68.868 -0.413 0.000 1.107 226 T HN 0.722 nan 8.240 nan 0.000 0.458 227 S N 1.748 117.217 115.700 -0.386 0.000 2.536 227 S HA 0.862 5.331 4.470 -0.001 0.000 0.287 227 S C -0.880 173.732 174.600 0.020 0.000 1.101 227 S CA -0.737 57.401 58.200 -0.104 0.000 0.950 227 S CB 2.082 65.384 63.200 0.171 0.000 1.056 227 S HN 0.502 nan 8.310 nan 0.000 0.481 228 T N 3.072 117.659 114.554 0.055 0.000 2.879 228 T HA 0.522 4.871 4.350 -0.001 0.000 0.290 228 T C -1.395 173.360 174.700 0.092 0.000 0.993 228 T CA -0.452 61.681 62.100 0.055 0.000 0.975 228 T CB 1.195 70.074 68.868 0.018 0.000 0.981 228 T HN 0.689 nan 8.240 nan 0.000 0.439 229 L N 4.991 126.271 121.223 0.095 0.000 2.295 229 L HA 0.604 4.943 4.340 -0.001 0.000 0.281 229 L C -0.610 176.308 176.870 0.080 0.000 1.018 229 L CA -0.585 54.321 54.840 0.108 0.000 0.841 229 L CB 0.274 42.406 42.059 0.122 0.000 1.218 229 L HN 0.662 nan 8.230 nan 0.000 0.424 230 I N 4.656 125.272 120.570 0.076 0.000 2.556 230 I HA 0.195 4.364 4.170 -0.001 0.000 0.284 230 I C -0.026 176.128 176.117 0.061 0.000 1.114 230 I CA 0.442 61.777 61.300 0.057 0.000 1.418 230 I CB 0.763 38.793 38.000 0.050 0.000 1.394 230 I HN 0.769 nan 8.210 nan 0.000 0.552 231 T N 1.420 116.003 114.554 0.048 0.000 3.176 231 T HA 0.550 4.899 4.350 -0.001 0.000 0.337 231 T C -0.420 174.301 174.700 0.035 0.000 0.957 231 T CA -0.731 61.397 62.100 0.046 0.000 1.092 231 T CB 1.251 70.145 68.868 0.045 0.000 1.018 231 T HN 0.724 nan 8.240 nan 0.000 0.473 232 T N 0.000 114.574 114.554 0.034 0.000 3.816 232 T HA 0.000 4.349 4.350 -0.001 0.000 0.228 232 T CA 0.000 62.116 62.100 0.026 0.000 1.349 232 T CB 0.000 68.881 68.868 0.021 0.000 0.612 232 T HN 0.000 nan 8.240 nan 0.000 0.658