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 1rir_1_C 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 0.030 0.000 1.274 1 A CA 0.000 52.053 52.037 0.026 0.000 0.836 1 A CB 0.000 19.017 19.000 0.028 0.000 0.831 2 E N 0.849 121.073 120.200 0.041 0.000 2.089 2 E HA 0.551 4.901 4.350 0.000 0.000 0.284 2 E C -0.813 175.820 176.600 0.056 0.000 1.023 2 E CA 0.050 56.478 56.400 0.046 0.000 0.819 2 E CB 0.628 30.359 29.700 0.053 0.000 1.076 2 E HN 0.529 nan 8.360 nan 0.000 0.396 3 T N 3.320 117.902 114.554 0.047 0.000 2.861 3 T HA 0.387 4.737 4.350 0.000 0.000 0.287 3 T C -0.809 173.925 174.700 0.057 0.000 1.003 3 T CA -0.661 61.468 62.100 0.047 0.000 0.977 3 T CB 1.491 70.369 68.868 0.016 0.000 0.996 3 T HN 0.220 nan 8.240 nan 0.000 0.448 4 V N 2.704 122.668 119.914 0.084 0.000 2.459 4 V HA 0.866 4.986 4.120 0.000 0.000 0.295 4 V C -0.141 175.987 176.094 0.057 0.000 1.029 4 V CA -0.872 61.493 62.300 0.109 0.000 0.874 4 V CB 1.348 33.282 31.823 0.186 0.000 0.985 4 V HN 1.062 nan 8.190 nan 0.000 0.438 5 S N 4.455 120.163 115.700 0.013 0.000 2.626 5 S HA 0.802 5.272 4.470 0.000 0.000 0.275 5 S C -1.048 173.486 174.600 -0.110 0.000 1.175 5 S CA -0.754 57.364 58.200 -0.137 0.000 0.982 5 S CB 1.200 64.313 63.200 -0.145 0.000 1.093 5 S HN 0.916 nan 8.310 nan 0.000 0.472 6 F N 0.641 120.391 119.950 -0.333 0.000 2.654 6 F HA 0.939 5.466 4.527 0.000 0.000 0.334 6 F C -0.552 174.911 175.800 -0.561 0.000 1.078 6 F CA -1.069 56.642 58.000 -0.482 0.000 0.986 6 F CB 1.218 39.833 39.000 -0.642 0.000 1.362 6 F HN 0.658 nan 8.300 nan 0.000 0.498 7 N N 0.009 118.420 118.700 -0.481 0.000 2.600 7 N HA 0.445 5.186 4.740 0.000 0.000 0.272 7 N C -2.386 172.829 175.510 -0.492 0.000 1.095 7 N CA -0.410 52.389 53.050 -0.417 0.000 0.993 7 N CB 1.133 39.478 38.487 -0.236 0.000 1.603 7 N HN 0.583 nan 8.380 nan 0.000 0.526 8 F N 2.193 122.190 119.950 0.079 0.000 2.460 8 F HA 0.490 5.018 4.527 0.000 0.000 0.341 8 F C 1.115 176.822 175.800 -0.156 0.000 1.130 8 F CA -0.845 57.089 58.000 -0.110 0.000 0.962 8 F CB 1.682 40.543 39.000 -0.232 0.000 1.171 8 F HN 0.455 nan 8.300 nan 0.000 0.436 9 N N 0.696 119.393 118.700 -0.005 0.000 2.254 9 N HA 0.050 4.790 4.740 0.000 0.000 0.190 9 N C -0.099 175.379 175.510 -0.055 0.000 1.107 9 N CA 0.302 53.354 53.050 0.003 0.000 0.869 9 N CB 0.742 39.239 38.487 0.017 0.000 0.983 9 N HN 0.609 nan 8.380 nan 0.000 0.487 10 S N -0.980 114.595 115.700 -0.209 0.000 2.656 10 S HA 0.730 5.200 4.470 0.000 0.000 0.273 10 S C -1.221 173.061 174.600 -0.531 0.000 1.168 10 S CA -0.776 57.310 58.200 -0.189 0.000 0.817 10 S CB 1.587 64.778 63.200 -0.016 0.000 1.146 10 S HN -0.066 nan 8.310 nan 0.000 0.475 11 F N 0.514 120.537 119.950 0.122 0.000 2.650 11 F HA 0.864 5.391 4.527 0.000 0.000 0.320 11 F C 0.015 175.869 175.800 0.091 0.000 1.091 11 F CA -0.201 57.858 58.000 0.098 0.000 0.962 11 F CB 2.422 41.481 39.000 0.099 0.000 1.363 11 F HN 1.033 nan 8.300 nan 0.000 0.482 12 S N -0.784 115.109 115.700 0.322 0.000 2.560 12 S HA 0.366 4.836 4.470 0.000 0.000 0.283 12 S C -1.517 173.234 174.600 0.252 0.000 1.141 12 S CA -1.247 57.077 58.200 0.206 0.000 0.902 12 S CB 1.039 64.320 63.200 0.135 0.000 1.104 12 S HN 0.622 nan 8.310 nan 0.000 0.454 13 E N 0.954 121.280 120.200 0.210 0.000 2.442 13 E HA 0.421 4.771 4.350 0.000 0.000 0.260 13 E C 1.354 178.062 176.600 0.180 0.000 1.148 13 E CA 0.473 57.041 56.400 0.280 0.000 0.976 13 E CB -0.021 29.761 29.700 0.137 0.000 0.967 13 E HN 1.517 nan 8.360 nan 0.000 0.454 14 G N 1.750 110.643 108.800 0.156 0.000 2.225 14 G HA2 -0.376 3.585 3.960 0.000 0.000 0.254 14 G HA3 -0.376 3.585 3.960 0.000 0.000 0.254 14 G C 0.151 175.074 174.900 0.038 0.000 0.988 14 G CA 0.378 45.522 45.100 0.073 0.000 0.625 14 G HN 0.689 nan 8.290 nan 0.000 0.527 15 N N 1.666 120.394 118.700 0.045 0.000 2.420 15 N HA 0.384 5.124 4.740 0.000 0.000 0.262 15 N C -0.320 175.146 175.510 -0.073 0.000 1.144 15 N CA -1.001 52.054 53.050 0.008 0.000 0.952 15 N CB 1.098 39.606 38.487 0.035 0.000 1.081 15 N HN 0.108 nan 8.380 nan 0.000 0.480 16 P HA -0.092 nan 4.420 nan 0.000 0.231 16 P C 0.445 177.628 177.300 -0.194 0.000 1.158 16 P CA 0.615 63.645 63.100 -0.117 0.000 0.763 16 P CB 0.182 31.834 31.700 -0.080 0.000 0.805 17 A N -0.586 122.122 122.820 -0.186 0.000 2.169 17 A HA 0.183 4.503 4.320 0.000 0.000 0.212 17 A C 1.202 178.513 177.584 -0.455 0.000 1.153 17 A CA 0.366 52.223 52.037 -0.300 0.000 0.756 17 A CB -0.376 18.614 19.000 -0.016 0.000 0.813 17 A HN 0.200 nan 8.150 nan 0.000 0.471 18 I N 0.247 120.573 120.570 -0.407 0.000 2.533 18 I HA 0.205 4.375 4.170 0.000 0.000 0.290 18 I C -1.171 174.543 176.117 -0.671 0.000 1.056 18 I CA -0.540 60.445 61.300 -0.526 0.000 1.057 18 I CB 2.205 39.857 38.000 -0.581 0.000 1.240 18 I HN 0.156 nan 8.210 nan 0.000 0.423 19 N N 5.829 124.202 118.700 -0.545 0.000 2.419 19 N HA 0.468 5.208 4.740 0.000 0.000 0.277 19 N C -1.478 173.790 175.510 -0.404 0.000 1.006 19 N CA -0.598 52.194 53.050 -0.430 0.000 0.923 19 N CB 1.320 39.673 38.487 -0.223 0.000 1.140 19 N HN 0.258 nan 8.380 nan 0.000 0.488 20 F N 1.671 121.590 119.950 -0.052 0.000 2.334 20 F HA 0.268 4.795 4.527 0.000 0.000 0.367 20 F C 0.478 176.254 175.800 -0.041 0.000 1.115 20 F CA -0.637 57.334 58.000 -0.049 0.000 1.116 20 F CB 0.902 39.869 39.000 -0.055 0.000 1.230 20 F HN 0.214 nan 8.300 nan 0.000 0.484 21 Q N 2.437 122.322 119.800 0.141 0.000 2.347 21 Q HA 0.624 4.964 4.340 0.000 0.000 0.262 21 Q C 0.473 176.496 176.000 0.039 0.000 0.980 21 Q CA -0.439 55.402 55.803 0.062 0.000 0.867 21 Q CB 2.063 30.818 28.738 0.030 0.000 1.242 21 Q HN 0.960 nan 8.270 nan 0.000 0.453 22 G N 2.366 111.176 108.800 0.016 0.000 2.472 22 G HA2 -0.199 3.762 3.960 0.000 0.000 0.205 22 G HA3 -0.199 3.762 3.960 0.000 0.000 0.205 22 G C -0.679 174.206 174.900 -0.026 0.000 1.270 22 G CA -0.667 44.426 45.100 -0.012 0.000 0.974 22 G HN 0.665 nan 8.290 nan 0.000 0.542 23 D N 0.886 121.261 120.400 -0.042 0.000 2.504 23 D HA 0.224 4.864 4.640 0.000 0.000 0.243 23 D C 1.037 177.283 176.300 -0.090 0.000 1.203 23 D CA 0.354 54.317 54.000 -0.062 0.000 0.847 23 D CB 0.154 40.918 40.800 -0.061 0.000 0.973 23 D HN 0.379 nan 8.370 nan 0.000 0.490 24 V N 0.899 120.753 119.914 -0.099 0.000 2.521 24 V HA 0.116 4.237 4.120 0.000 0.000 0.286 24 V C 0.827 176.742 176.094 -0.299 0.000 1.034 24 V CA 0.175 62.364 62.300 -0.185 0.000 1.045 24 V CB 1.270 32.998 31.823 -0.158 0.000 0.974 24 V HN 0.058 nan 8.190 nan 0.000 0.480 25 T N 4.826 119.204 114.554 -0.293 0.000 2.841 25 T HA 0.511 4.861 4.350 0.000 0.000 0.285 25 T C -0.765 173.757 174.700 -0.297 0.000 0.991 25 T CA -0.410 61.521 62.100 -0.282 0.000 0.966 25 T CB 1.274 70.040 68.868 -0.170 0.000 0.962 25 T HN 0.356 nan 8.240 nan 0.000 0.438 26 V N 7.159 126.876 119.914 -0.329 0.000 2.432 26 V HA 0.363 4.484 4.120 0.000 0.000 0.271 26 V C 0.667 176.702 176.094 -0.098 0.000 1.046 26 V CA -0.677 61.492 62.300 -0.218 0.000 0.945 26 V CB 0.764 32.472 31.823 -0.191 0.000 0.992 26 V HN 0.781 nan 8.190 nan 0.000 0.471 27 L N 3.999 125.191 121.223 -0.051 0.000 2.453 27 L HA 0.199 4.539 4.340 0.000 0.000 0.261 27 L C 1.535 178.411 176.870 0.010 0.000 1.179 27 L CA -0.103 54.725 54.840 -0.020 0.000 0.813 27 L CB 1.309 43.364 42.059 -0.007 0.000 1.110 27 L HN 0.842 nan 8.230 nan 0.000 0.466 28 S N -0.122 115.582 115.700 0.007 0.000 2.894 28 S HA -0.062 4.409 4.470 0.000 0.000 0.231 28 S C 0.677 175.294 174.600 0.030 0.000 0.971 28 S CA 0.229 58.439 58.200 0.017 0.000 1.005 28 S CB -0.794 62.411 63.200 0.009 0.000 0.799 28 S HN 0.824 nan 8.310 nan 0.000 0.527 29 N N -0.240 118.485 118.700 0.041 0.000 2.387 29 N HA 0.181 4.922 4.740 0.000 0.000 0.259 29 N C 0.773 176.332 175.510 0.082 0.000 1.369 29 N CA 0.130 53.212 53.050 0.052 0.000 0.867 29 N CB -0.149 38.364 38.487 0.044 0.000 1.341 29 N HN 0.430 nan 8.380 nan 0.000 0.495 30 G N 0.745 109.607 108.800 0.104 0.000 2.179 30 G HA2 -0.311 3.649 3.960 0.000 0.000 0.257 30 G HA3 -0.311 3.649 3.960 0.000 0.000 0.257 30 G C -0.718 174.347 174.900 0.276 0.000 1.010 30 G CA 0.214 45.414 45.100 0.167 0.000 0.736 30 G HN 0.615 nan 8.290 nan 0.000 0.513 31 N N -0.765 118.053 118.700 0.197 0.000 2.361 31 N HA 0.624 5.365 4.740 0.000 0.000 0.302 31 N C -0.116 175.433 175.510 0.064 0.000 1.074 31 N CA -0.890 52.272 53.050 0.186 0.000 0.850 31 N CB 1.418 39.965 38.487 0.100 0.000 1.228 31 N HN 0.129 nan 8.380 nan 0.000 0.491 32 I N 1.764 122.303 120.570 -0.052 0.000 2.342 32 I HA 0.105 4.275 4.170 0.000 0.000 0.291 32 I C 0.050 176.071 176.117 -0.160 0.000 1.010 32 I CA -0.268 60.898 61.300 -0.223 0.000 1.308 32 I CB 1.292 39.003 38.000 -0.481 0.000 1.400 32 I HN 0.420 nan 8.210 nan 0.000 0.488 33 Q N 6.154 125.861 119.800 -0.155 0.000 2.347 33 Q HA 0.345 4.685 4.340 0.000 0.000 0.262 33 Q C 0.057 175.987 176.000 -0.117 0.000 0.980 33 Q CA -0.491 55.245 55.803 -0.111 0.000 0.867 33 Q CB 1.472 30.148 28.738 -0.102 0.000 1.242 33 Q HN 0.742 nan 8.270 nan 0.000 0.453 34 L N 2.187 123.371 121.223 -0.064 0.000 2.109 34 L HA 0.029 4.369 4.340 0.000 0.000 0.207 34 L C 1.063 177.918 176.870 -0.025 0.000 1.086 34 L CA 0.999 55.814 54.840 -0.041 0.000 0.760 34 L CB -0.072 41.979 42.059 -0.014 0.000 0.910 34 L HN 0.682 nan 8.230 nan 0.000 0.437 35 T N -3.562 110.986 114.554 -0.011 0.000 2.932 35 T HA 0.281 4.631 4.350 0.000 0.000 0.289 35 T C -0.267 174.374 174.700 -0.098 0.000 1.039 35 T CA -0.817 61.256 62.100 -0.044 0.000 1.024 35 T CB 2.103 70.961 68.868 -0.017 0.000 1.090 35 T HN -0.109 nan 8.240 nan 0.000 0.496 36 N N 1.462 120.105 118.700 -0.095 0.000 2.419 36 N HA 0.160 4.900 4.740 0.000 0.000 0.264 36 N C 0.488 175.919 175.510 -0.132 0.000 1.031 36 N CA -0.639 52.349 53.050 -0.103 0.000 0.951 36 N CB 1.019 39.458 38.487 -0.081 0.000 1.101 36 N HN 0.465 nan 8.380 nan 0.000 0.488 37 L N 3.186 124.318 121.223 -0.152 0.000 2.291 37 L HA 0.061 4.401 4.340 0.000 0.000 0.214 37 L C 1.270 178.032 176.870 -0.180 0.000 1.120 37 L CA 1.002 55.717 54.840 -0.209 0.000 0.799 37 L CB -0.488 41.448 42.059 -0.205 0.000 0.925 37 L HN 0.570 nan 8.230 nan 0.000 0.446 38 N N -0.103 118.532 118.700 -0.109 0.000 2.276 38 N HA 0.076 4.817 4.740 0.000 0.000 0.212 38 N C -0.179 175.303 175.510 -0.048 0.000 1.127 38 N CA 0.156 53.167 53.050 -0.064 0.000 0.834 38 N CB 0.548 39.010 38.487 -0.042 0.000 1.014 38 N HN 0.388 nan 8.380 nan 0.000 0.491 39 K N 0.047 120.408 120.400 -0.065 0.000 2.340 39 K HA 0.502 4.822 4.320 0.000 0.000 0.244 39 K C -0.532 176.044 176.600 -0.040 0.000 0.973 39 K CA -0.792 55.468 56.287 -0.044 0.000 0.828 39 K CB 2.603 35.074 32.500 -0.047 0.000 1.226 39 K HN -0.295 nan 8.250 nan 0.000 0.437 40 V N 2.885 122.787 119.914 -0.020 0.000 2.465 40 V HA 0.047 4.167 4.120 0.000 0.000 0.279 40 V C 0.290 176.372 176.094 -0.020 0.000 1.045 40 V CA -0.259 62.034 62.300 -0.010 0.000 0.938 40 V CB 0.485 32.309 31.823 0.002 0.000 0.986 40 V HN 1.029 nan 8.190 nan 0.000 0.467 41 N N 2.173 120.859 118.700 -0.023 0.000 2.741 41 N HA -0.206 4.534 4.740 0.000 0.000 0.250 41 N C 0.062 175.552 175.510 -0.034 0.000 1.115 41 N CA 1.137 54.172 53.050 -0.025 0.000 0.724 41 N CB -2.012 36.466 38.487 -0.016 0.000 1.090 41 N HN 0.731 nan 8.380 nan 0.000 0.558 42 S N -1.181 114.493 115.700 -0.044 0.000 2.559 42 S HA 0.421 4.892 4.470 0.000 0.000 0.282 42 S C -0.026 174.548 174.600 -0.043 0.000 1.336 42 S CA 0.478 58.649 58.200 -0.048 0.000 1.037 42 S CB 0.458 63.619 63.200 -0.065 0.000 0.853 42 S HN 0.730 nan 8.310 nan 0.000 0.523 43 V N 2.775 122.661 119.914 -0.046 0.000 2.752 43 V HA 0.713 4.833 4.120 0.000 0.000 0.302 43 V C 0.216 176.279 176.094 -0.051 0.000 1.133 43 V CA -0.285 61.982 62.300 -0.055 0.000 0.919 43 V CB 1.824 33.607 31.823 -0.067 0.000 1.026 43 V HN 1.097 nan 8.190 nan 0.000 0.429 44 G N 3.979 112.748 108.800 -0.051 0.000 2.731 44 G HA2 0.797 4.758 3.960 0.000 0.000 0.298 44 G HA3 0.797 4.758 3.960 0.000 0.000 0.298 44 G C -1.369 173.517 174.900 -0.024 0.000 1.424 44 G CA -0.810 44.269 45.100 -0.035 0.000 1.029 44 G HN 0.598 nan 8.290 nan 0.000 0.518 45 R N 0.246 120.759 120.500 0.021 0.000 2.795 45 R HA 0.781 5.121 4.340 0.000 0.000 0.275 45 R C -1.771 174.614 176.300 0.142 0.000 0.981 45 R CA -0.992 55.155 56.100 0.078 0.000 0.917 45 R CB 2.828 33.174 30.300 0.076 0.000 1.202 45 R HN 0.414 nan 8.270 nan 0.000 0.469 46 V N 3.740 123.754 119.914 0.167 0.000 2.577 46 V HA 0.550 4.670 4.120 0.000 0.000 0.303 46 V C -1.237 174.908 176.094 0.086 0.000 1.042 46 V CA -0.663 61.732 62.300 0.159 0.000 0.872 46 V CB 1.723 33.650 31.823 0.172 0.000 0.998 46 V HN 0.541 nan 8.190 nan 0.000 0.423 47 L N 5.661 126.884 121.223 -0.001 0.000 2.370 47 L HA 0.513 4.853 4.340 0.000 0.000 0.266 47 L C -1.141 175.729 176.870 -0.001 0.000 1.002 47 L CA -1.007 53.829 54.840 -0.007 0.000 0.818 47 L CB 2.161 44.184 42.059 -0.060 0.000 1.325 47 L HN 0.668 nan 8.230 nan 0.000 0.418 48 Y N 1.604 121.904 120.300 0.000 0.000 2.587 48 Y HA 0.163 4.714 4.550 0.000 0.000 0.344 48 Y C 1.188 176.982 175.900 -0.175 0.000 1.061 48 Y CA 0.231 58.248 58.100 -0.138 0.000 1.370 48 Y CB 1.287 39.570 38.460 -0.296 0.000 1.163 48 Y HN 0.767 nan 8.280 nan 0.000 0.527 49 A N 6.608 129.033 122.820 -0.658 0.000 1.909 49 A HA -0.271 4.050 4.320 0.000 0.000 0.221 49 A C 1.437 178.806 177.584 -0.359 0.000 1.223 49 A CA 1.822 53.571 52.037 -0.480 0.000 0.658 49 A CB -0.629 18.084 19.000 -0.478 0.000 0.831 49 A HN 0.799 nan 8.150 nan 0.000 0.462 50 M N 0.532 119.865 119.600 -0.445 0.000 2.217 50 M HA 0.295 4.776 4.480 0.000 0.000 0.354 50 M C -2.633 173.670 176.300 0.005 0.000 1.225 50 M CA -2.048 53.165 55.300 -0.146 0.000 1.137 50 M CB 0.940 33.508 32.600 -0.053 0.000 1.576 50 M HN -0.024 nan 8.290 nan 0.000 0.461 51 P HA 0.218 nan 4.420 nan 0.000 0.279 51 P C -1.376 175.944 177.300 0.033 0.000 1.239 51 P CA -0.435 62.655 63.100 -0.017 0.000 0.789 51 P CB 0.854 32.521 31.700 -0.055 0.000 0.933 52 V N 3.939 123.882 119.914 0.049 0.000 2.398 52 V HA 0.359 4.479 4.120 0.000 0.000 0.286 52 V C 0.737 176.868 176.094 0.062 0.000 1.026 52 V CA -0.746 61.618 62.300 0.106 0.000 0.868 52 V CB 1.293 33.252 31.823 0.227 0.000 0.982 52 V HN 0.488 nan 8.190 nan 0.000 0.443 53 R N 5.381 125.909 120.500 0.046 0.000 2.325 53 R HA 0.218 4.558 4.340 0.000 0.000 0.323 53 R C 1.032 177.369 176.300 0.061 0.000 1.177 53 R CA -0.178 55.913 56.100 -0.015 0.000 1.018 53 R CB 0.235 30.508 30.300 -0.045 0.000 1.070 53 R HN 0.905 nan 8.270 nan 0.000 0.495 54 I N 2.382 123.012 120.570 0.099 0.000 2.394 54 I HA 0.092 4.262 4.170 0.000 0.000 0.251 54 I C 0.340 176.668 176.117 0.351 0.000 1.136 54 I CA 0.206 61.664 61.300 0.263 0.000 1.425 54 I CB -0.223 37.975 38.000 0.329 0.000 1.079 54 I HN 0.418 nan 8.210 nan 0.000 0.425 55 W N 0.455 121.806 121.300 0.085 0.000 3.118 55 W HA 0.671 5.331 4.660 0.000 0.000 0.328 55 W C -1.416 175.139 176.519 0.059 0.000 1.239 55 W CA -1.356 56.036 57.345 0.078 0.000 1.176 55 W CB 0.842 30.347 29.460 0.075 0.000 1.433 55 W HN -0.236 nan 8.180 nan 0.000 0.562 56 S N 1.087 116.952 115.700 0.275 0.000 2.456 56 S HA 0.285 4.755 4.470 0.000 0.000 0.316 56 S C 1.074 175.818 174.600 0.240 0.000 1.089 56 S CA 0.090 58.344 58.200 0.091 0.000 1.101 56 S CB 1.187 64.437 63.200 0.083 0.000 0.995 56 S HN 0.510 nan 8.310 nan 0.000 0.468 57 S N 4.221 119.965 115.700 0.074 0.000 2.500 57 S HA -0.031 4.439 4.470 0.000 0.000 0.239 57 S C 1.619 176.311 174.600 0.153 0.000 0.989 57 S CA 0.684 59.014 58.200 0.217 0.000 0.951 57 S CB -0.301 62.940 63.200 0.068 0.000 0.759 57 S HN 0.788 nan 8.310 nan 0.000 0.523 58 A N 2.386 125.264 122.820 0.097 0.000 1.862 58 A HA 0.095 4.415 4.320 0.000 0.000 0.211 58 A C 2.527 180.162 177.584 0.086 0.000 1.220 58 A CA 1.446 53.527 52.037 0.074 0.000 0.616 58 A CB -1.386 17.640 19.000 0.043 0.000 0.878 58 A HN 0.658 nan 8.150 nan 0.000 0.453 59 T N -4.037 110.576 114.554 0.098 0.000 2.896 59 T HA 0.319 4.669 4.350 0.000 0.000 0.263 59 T C 1.660 176.429 174.700 0.114 0.000 1.050 59 T CA 1.587 63.745 62.100 0.096 0.000 1.140 59 T CB -0.318 68.608 68.868 0.096 0.000 0.877 59 T HN 1.778 nan 8.240 nan 0.000 0.457 60 G N 1.521 110.423 108.800 0.169 0.000 2.195 60 G HA2 -0.249 3.711 3.960 0.000 0.000 0.246 60 G HA3 -0.249 3.711 3.960 0.000 0.000 0.246 60 G C -0.016 174.976 174.900 0.154 0.000 0.984 60 G CA 0.047 45.243 45.100 0.160 0.000 0.633 60 G HN 0.728 nan 8.290 nan 0.000 0.525 61 N N -0.607 118.194 118.700 0.170 0.000 2.467 61 N HA 0.506 5.246 4.740 0.000 0.000 0.262 61 N C -0.531 175.123 175.510 0.240 0.000 1.234 61 N CA -0.015 53.133 53.050 0.162 0.000 0.952 61 N CB 1.637 40.204 38.487 0.133 0.000 1.158 61 N HN 0.087 nan 8.380 nan 0.000 0.463 62 V N 0.932 120.974 119.914 0.213 0.000 2.638 62 V HA 0.481 4.601 4.120 0.000 0.000 0.306 62 V C -0.070 176.182 176.094 0.263 0.000 1.052 62 V CA -0.868 61.597 62.300 0.276 0.000 0.885 62 V CB 1.490 33.455 31.823 0.236 0.000 0.999 62 V HN 0.817 nan 8.190 nan 0.000 0.424 63 A N 3.676 126.671 122.820 0.292 0.000 2.425 63 A HA 0.665 4.985 4.320 0.000 0.000 0.242 63 A C 0.461 178.241 177.584 0.327 0.000 1.077 63 A CA 0.020 52.222 52.037 0.274 0.000 0.781 63 A CB 0.309 19.484 19.000 0.291 0.000 1.020 63 A HN 0.791 nan 8.150 nan 0.000 0.494 64 S N -0.239 115.609 115.700 0.246 0.000 2.593 64 S HA 0.808 5.278 4.470 0.000 0.000 0.297 64 S C -0.761 173.948 174.600 0.181 0.000 1.112 64 S CA -0.261 58.058 58.200 0.198 0.000 1.043 64 S CB 0.962 64.200 63.200 0.064 0.000 1.054 64 S HN 0.908 nan 8.310 nan 0.000 0.516 65 F N 0.177 120.155 119.950 0.048 0.000 2.619 65 F HA 0.780 5.307 4.527 0.000 0.000 0.308 65 F C -1.714 173.941 175.800 -0.242 0.000 1.097 65 F CA -1.440 56.415 58.000 -0.241 0.000 0.953 65 F CB 0.912 39.647 39.000 -0.441 0.000 1.287 65 F HN 0.359 nan 8.300 nan 0.000 0.446 66 L N 2.780 123.923 121.223 -0.134 0.000 2.388 66 L HA 0.684 5.024 4.340 0.000 0.000 0.267 66 L C -0.909 175.833 176.870 -0.214 0.000 0.995 66 L CA 0.137 54.901 54.840 -0.128 0.000 0.864 66 L CB 1.242 43.209 42.059 -0.154 0.000 1.216 66 L HN 0.980 nan 8.230 nan 0.000 0.430 67 T N 2.829 117.365 114.554 -0.030 0.000 2.841 67 T HA 0.807 5.157 4.350 0.000 0.000 0.283 67 T C -0.830 173.899 174.700 0.049 0.000 1.000 67 T CA -0.139 61.976 62.100 0.026 0.000 0.977 67 T CB 1.009 70.058 68.868 0.301 0.000 0.979 67 T HN 0.751 nan 8.240 nan 0.000 0.446 68 S N 3.707 119.464 115.700 0.096 0.000 2.549 68 S HA 0.929 5.399 4.470 0.000 0.000 0.280 68 S C -1.087 173.630 174.600 0.196 0.000 1.109 68 S CA -0.811 57.342 58.200 -0.079 0.000 0.905 68 S CB 1.335 64.478 63.200 -0.094 0.000 1.081 68 S HN 0.761 nan 8.310 nan 0.000 0.477 69 F N -1.088 118.957 119.950 0.158 0.000 2.686 69 F HA 0.886 5.413 4.527 0.000 0.000 0.311 69 F C -0.759 175.045 175.800 0.008 0.000 1.128 69 F CA -0.847 57.263 58.000 0.184 0.000 0.946 69 F CB 1.170 40.306 39.000 0.226 0.000 1.336 69 F HN 0.800 nan 8.300 nan 0.000 0.457 70 S N 1.078 116.934 115.700 0.260 0.000 2.536 70 S HA 0.908 5.379 4.470 0.000 0.000 0.287 70 S C -1.261 173.381 174.600 0.070 0.000 1.101 70 S CA -0.567 57.649 58.200 0.026 0.000 0.950 70 S CB 1.934 65.137 63.200 0.005 0.000 1.056 70 S HN 1.257 nan 8.310 nan 0.000 0.481 71 F N -0.720 119.227 119.950 -0.006 0.000 2.726 71 F HA 0.900 5.427 4.527 0.000 0.000 0.324 71 F C -0.763 175.045 175.800 0.013 0.000 1.140 71 F CA -1.059 56.910 58.000 -0.053 0.000 0.964 71 F CB 1.167 40.071 39.000 -0.161 0.000 1.399 71 F HN 0.785 nan 8.300 nan 0.000 0.491 72 E N 1.060 121.505 120.200 0.409 0.000 2.335 72 E HA 0.519 4.870 4.350 0.000 0.000 0.280 72 E C -2.044 174.728 176.600 0.287 0.000 0.918 72 E CA -0.894 55.682 56.400 0.293 0.000 0.765 72 E CB 2.175 31.962 29.700 0.144 0.000 1.218 72 E HN 0.833 nan 8.360 nan 0.000 0.425 73 M N 4.058 123.823 119.600 0.275 0.000 2.035 73 M HA 0.336 4.816 4.480 0.000 0.000 0.286 73 M C -0.764 175.610 176.300 0.123 0.000 0.907 73 M CA -0.561 54.867 55.300 0.213 0.000 0.935 73 M CB 1.795 34.573 32.600 0.297 0.000 1.557 73 M HN 0.195 nan 8.290 nan 0.000 0.426 74 K N 1.891 122.325 120.400 0.057 0.000 2.130 74 K HA 0.317 4.638 4.320 0.000 0.000 0.268 74 K C -0.697 175.905 176.600 0.003 0.000 0.983 74 K CA -0.586 55.720 56.287 0.032 0.000 0.893 74 K CB 1.175 33.686 32.500 0.019 0.000 1.066 74 K HN 0.479 nan 8.250 nan 0.000 0.450 75 D N 2.616 123.027 120.400 0.018 0.000 2.377 75 D HA 0.238 4.878 4.640 0.000 0.000 0.245 75 D C 0.085 176.391 176.300 0.011 0.000 1.196 75 D CA -0.001 54.009 54.000 0.017 0.000 0.962 75 D CB 0.774 41.598 40.800 0.040 0.000 1.127 75 D HN 0.524 nan 8.370 nan 0.000 0.471 76 I N -2.801 117.787 120.570 0.031 0.000 2.512 76 I HA 0.338 4.508 4.170 0.000 0.000 0.287 76 I C -0.126 176.076 176.117 0.142 0.000 1.069 76 I CA -1.161 60.171 61.300 0.053 0.000 1.056 76 I CB 1.857 39.850 38.000 -0.013 0.000 1.229 76 I HN 0.068 nan 8.210 nan 0.000 0.429 77 K N 5.775 126.237 120.400 0.103 0.000 2.502 77 K HA -0.174 4.146 4.320 0.000 0.000 0.268 77 K C -0.186 176.481 176.600 0.111 0.000 1.025 77 K CA 1.372 57.713 56.287 0.089 0.000 1.139 77 K CB 0.045 32.580 32.500 0.058 0.000 0.810 77 K HN 0.889 nan 8.250 nan 0.000 0.483 78 D N 1.735 122.153 120.400 0.030 0.000 2.716 78 D HA -0.236 4.404 4.640 0.000 0.000 0.239 78 D C -1.331 174.822 176.300 -0.245 0.000 1.125 78 D CA 1.273 55.213 54.000 -0.100 0.000 0.681 78 D CB -1.012 39.685 40.800 -0.172 0.000 1.070 78 D HN 0.403 nan 8.370 nan 0.000 0.432 79 Y N -0.522 119.777 120.300 -0.002 0.000 2.521 79 Y HA 0.231 4.781 4.550 0.000 0.000 0.332 79 Y C -0.301 175.603 175.900 0.006 0.000 1.121 79 Y CA -1.121 56.974 58.100 -0.008 0.000 1.037 79 Y CB 1.309 39.754 38.460 -0.025 0.000 1.330 79 Y HN -0.279 nan 8.280 nan 0.000 0.452 80 D N 4.990 125.521 120.400 0.217 0.000 2.312 80 D HA 0.273 4.913 4.640 0.000 0.000 0.252 80 D C -2.682 173.690 176.300 0.120 0.000 1.150 80 D CA -1.230 52.864 54.000 0.157 0.000 0.870 80 D CB 0.895 41.778 40.800 0.138 0.000 1.153 80 D HN 0.028 nan 8.370 nan 0.000 0.457 81 P HA 0.265 nan 4.420 nan 0.000 0.269 81 P C -1.099 176.285 177.300 0.140 0.000 1.252 81 P CA 0.218 63.385 63.100 0.112 0.000 0.780 81 P CB 0.751 32.524 31.700 0.120 0.000 0.829 82 A N 3.222 126.091 122.820 0.081 0.000 2.566 82 A HA 0.350 4.670 4.320 0.000 0.000 0.290 82 A C 0.099 177.771 177.584 0.146 0.000 1.071 82 A CA -0.463 51.630 52.037 0.094 0.000 0.658 82 A CB 0.722 19.642 19.000 -0.133 0.000 1.285 82 A HN 0.311 nan 8.150 nan 0.000 0.427 83 D N -0.203 120.313 120.400 0.194 0.000 2.346 83 D HA 0.394 5.034 4.640 0.000 0.000 0.206 83 D C 0.887 177.242 176.300 0.092 0.000 1.001 83 D CA 1.946 56.011 54.000 0.108 0.000 0.871 83 D CB 0.892 41.721 40.800 0.048 0.000 0.943 83 D HN 1.449 nan 8.370 nan 0.000 0.518 84 G N 0.333 109.125 108.800 -0.013 0.000 2.381 84 G HA2 -0.044 3.917 3.960 0.000 0.000 0.672 84 G HA3 -0.044 3.917 3.960 0.000 0.000 0.672 84 G C -0.852 173.758 174.900 -0.483 0.000 1.324 84 G CA -0.837 44.175 45.100 -0.146 0.000 0.975 84 G HN 0.050 nan 8.290 nan 0.000 0.593 85 I N -0.055 120.266 120.570 -0.415 0.000 3.062 85 I HA 0.819 4.989 4.170 0.000 0.000 0.316 85 I C 0.400 176.445 176.117 -0.121 0.000 1.041 85 I CA -1.126 59.922 61.300 -0.421 0.000 1.069 85 I CB 1.889 39.498 38.000 -0.652 0.000 1.300 85 I HN 0.647 nan 8.210 nan 0.000 0.518 86 I N 2.095 122.653 120.570 -0.019 0.000 2.710 86 I HA 0.268 4.439 4.170 0.000 0.000 0.290 86 I C -1.850 174.435 176.117 0.280 0.000 1.318 86 I CA -0.498 60.902 61.300 0.167 0.000 1.045 86 I CB 2.052 40.075 38.000 0.039 0.000 1.307 86 I HN 0.419 nan 8.210 nan 0.000 0.424 87 F N 9.815 129.869 119.950 0.174 0.000 2.404 87 F HA 0.685 5.212 4.527 0.001 0.000 0.354 87 F C -1.206 174.690 175.800 0.160 0.000 1.122 87 F CA -0.703 57.241 58.000 -0.095 0.000 1.080 87 F CB 0.796 39.732 39.000 -0.107 0.000 1.131 87 F HN 0.294 nan 8.300 nan 0.000 0.471 88 F N 5.425 124.960 119.950 -0.691 0.000 2.650 88 F HA 0.839 5.366 4.527 0.000 0.000 0.320 88 F C -1.903 173.594 175.800 -0.504 0.000 1.091 88 F CA -2.160 55.574 58.000 -0.444 0.000 0.962 88 F CB 1.059 39.952 39.000 -0.178 0.000 1.363 88 F HN 0.226 nan 8.300 nan 0.000 0.482 89 I N 1.812 122.179 120.570 -0.338 0.000 2.498 89 I HA 0.815 4.985 4.170 0.000 0.000 0.290 89 I C -0.509 175.520 176.117 -0.147 0.000 1.032 89 I CA -0.979 59.981 61.300 -0.567 0.000 1.073 89 I CB 1.581 39.263 38.000 -0.531 0.000 1.251 89 I HN 1.017 nan 8.210 nan 0.000 0.426 90 A N 6.478 129.154 122.820 -0.241 0.000 2.569 90 A HA 0.908 5.229 4.320 0.000 0.000 0.290 90 A C -2.951 174.515 177.584 -0.196 0.000 1.136 90 A CA -1.843 50.154 52.037 -0.065 0.000 0.710 90 A CB 1.611 20.728 19.000 0.195 0.000 1.303 90 A HN 0.393 nan 8.150 nan 0.000 0.413 91 P HA 0.101 nan 4.420 nan 0.000 0.268 91 P C 0.586 177.800 177.300 -0.143 0.000 1.205 91 P CA 0.265 63.235 63.100 -0.217 0.000 0.771 91 P CB 0.486 32.025 31.700 -0.270 0.000 0.858 92 E N 2.296 122.418 120.200 -0.130 0.000 2.253 92 E HA -0.319 4.031 4.350 0.000 0.000 0.202 92 E C 0.525 177.077 176.600 -0.081 0.000 1.014 92 E CA 2.045 58.381 56.400 -0.108 0.000 0.823 92 E CB -0.725 28.918 29.700 -0.096 0.000 0.736 92 E HN 0.564 nan 8.360 nan 0.000 0.478 93 D N 0.516 120.874 120.400 -0.069 0.000 2.340 93 D HA -0.058 4.582 4.640 0.000 0.000 0.220 93 D C 0.421 176.699 176.300 -0.037 0.000 1.039 93 D CA 0.271 54.242 54.000 -0.048 0.000 0.866 93 D CB 0.026 40.804 40.800 -0.037 0.000 0.913 93 D HN -0.006 nan 8.370 nan 0.000 0.523 94 T N 1.118 115.649 114.554 -0.038 0.000 2.709 94 T HA -0.111 4.240 4.350 0.000 0.000 0.269 94 T C -0.081 174.612 174.700 -0.011 0.000 1.008 94 T CA 0.094 62.186 62.100 -0.013 0.000 1.194 94 T CB 0.042 68.929 68.868 0.032 0.000 0.986 94 T HN 0.102 nan 8.240 nan 0.000 0.508 95 Q N 3.624 123.413 119.800 -0.018 0.000 2.205 95 Q HA 0.404 4.744 4.340 0.000 0.000 0.249 95 Q C 0.318 176.293 176.000 -0.043 0.000 0.948 95 Q CA -0.714 55.074 55.803 -0.024 0.000 0.895 95 Q CB 1.710 30.435 28.738 -0.021 0.000 1.249 95 Q HN 0.825 nan 8.270 nan 0.000 0.458 96 I N 3.066 123.608 120.570 -0.046 0.000 2.452 96 I HA 0.143 4.314 4.170 0.000 0.000 0.287 96 I C -1.927 174.141 176.117 -0.082 0.000 1.079 96 I CA -1.550 59.705 61.300 -0.076 0.000 1.387 96 I CB 0.845 38.810 38.000 -0.058 0.000 1.404 96 I HN 0.330 nan 8.210 nan 0.000 0.522 97 P HA -0.048 nan 4.420 nan 0.000 0.269 97 P C -0.867 176.389 177.300 -0.074 0.000 1.200 97 P CA -0.145 62.893 63.100 -0.103 0.000 0.779 97 P CB 0.365 31.972 31.700 -0.155 0.000 0.841 98 A N 2.152 124.941 122.820 -0.051 0.000 2.524 98 A HA 0.421 4.741 4.320 0.000 0.000 0.250 98 A C 1.070 178.632 177.584 -0.038 0.000 1.078 98 A CA 0.361 52.377 52.037 -0.035 0.000 0.761 98 A CB -0.667 18.322 19.000 -0.018 0.000 1.012 98 A HN 0.647 nan 8.150 nan 0.000 0.500 99 G N 1.965 110.745 108.800 -0.034 0.000 2.484 99 G HA2 0.434 4.394 3.960 0.000 0.000 0.235 99 G HA3 0.434 4.394 3.960 0.000 0.000 0.235 99 G C 0.203 175.092 174.900 -0.018 0.000 1.282 99 G CA 0.405 45.486 45.100 -0.033 0.000 0.857 99 G HN 0.832 nan 8.290 nan 0.000 0.571 100 S N -0.414 115.279 115.700 -0.011 0.000 2.740 100 S HA 0.598 5.068 4.470 0.000 0.000 0.300 100 S C 0.882 175.487 174.600 0.008 0.000 1.147 100 S CA -0.121 58.084 58.200 0.008 0.000 0.871 100 S CB 1.690 64.907 63.200 0.029 0.000 1.173 100 S HN 0.790 nan 8.310 nan 0.000 0.510 101 I N -0.959 119.621 120.570 0.017 0.000 3.809 101 I HA 0.459 4.629 4.170 0.000 0.000 0.245 101 I C 1.798 177.919 176.117 0.008 0.000 1.119 101 I CA 0.520 61.825 61.300 0.008 0.000 1.597 101 I CB -0.826 37.178 38.000 0.007 0.000 1.605 101 I HN 0.726 nan 8.210 nan 0.000 0.441 102 G N 1.300 110.108 108.800 0.014 0.000 2.422 102 G HA2 -0.005 3.956 3.960 0.000 0.000 0.218 102 G HA3 -0.005 3.956 3.960 0.000 0.000 0.218 102 G C 1.120 176.030 174.900 0.017 0.000 1.146 102 G CA 0.546 45.652 45.100 0.010 0.000 0.769 102 G HN 0.688 nan 8.290 nan 0.000 0.547 103 G N -0.572 108.260 108.800 0.054 0.000 3.168 103 G HA2 0.385 4.345 3.960 0.000 0.000 0.238 103 G HA3 0.385 4.345 3.960 0.000 0.000 0.238 103 G C 0.512 175.490 174.900 0.130 0.000 1.256 103 G CA 0.342 45.516 45.100 0.123 0.000 0.872 103 G HN 1.044 nan 8.290 nan 0.000 0.609 104 G N -1.206 107.750 108.800 0.259 0.000 4.079 104 G HA2 0.427 4.387 3.960 0.000 0.000 0.271 104 G HA3 0.427 4.387 3.960 0.000 0.000 0.271 104 G C 0.615 175.568 174.900 0.089 0.000 1.144 104 G CA 0.645 45.852 45.100 0.179 0.000 0.700 104 G HN 1.036 nan 8.290 nan 0.000 0.500 105 T N -1.051 113.493 114.554 -0.017 0.000 3.129 105 T HA 0.141 4.491 4.350 0.000 0.000 0.251 105 T C 1.659 176.229 174.700 -0.216 0.000 1.117 105 T CA 0.040 62.033 62.100 -0.178 0.000 1.034 105 T CB -0.162 68.625 68.868 -0.135 0.000 0.968 105 T HN 0.661 nan 8.240 nan 0.000 0.526 106 L N 0.362 121.494 121.223 -0.151 0.000 4.137 106 L HA -0.261 4.080 4.340 0.000 0.000 0.421 106 L C 1.435 178.140 176.870 -0.275 0.000 1.162 106 L CA 0.538 55.266 54.840 -0.188 0.000 0.978 106 L CB -2.222 39.724 42.059 -0.187 0.000 1.957 106 L HN 0.712 nan 8.230 nan 0.000 0.978 107 G N -0.611 108.036 108.800 -0.255 0.000 2.160 107 G HA2 -0.243 3.718 3.960 0.000 0.000 0.251 107 G HA3 -0.243 3.718 3.960 0.000 0.000 0.251 107 G C 0.444 175.067 174.900 -0.461 0.000 1.008 107 G CA 0.691 45.615 45.100 -0.293 0.000 0.724 107 G HN 1.160 nan 8.290 nan 0.000 0.514 108 V N -3.325 116.249 119.914 -0.566 0.000 3.372 108 V HA 0.722 4.842 4.120 0.000 0.000 0.304 108 V C 0.519 176.240 176.094 -0.622 0.000 1.530 108 V CA 1.039 62.839 62.300 -0.832 0.000 1.080 108 V CB 0.083 30.985 31.823 -1.535 0.000 0.929 108 V HN 1.559 nan 8.190 nan 0.000 0.455 109 S N 0.284 115.776 115.700 -0.346 0.000 2.685 109 S HA 0.719 5.189 4.470 0.000 0.000 0.282 109 S C -0.930 173.619 174.600 -0.085 0.000 1.159 109 S CA -0.131 57.983 58.200 -0.143 0.000 0.833 109 S CB 2.015 65.162 63.200 -0.089 0.000 1.151 109 S HN 0.480 nan 8.310 nan 0.000 0.485 110 D N 0.144 120.535 120.400 -0.016 0.000 2.447 110 D HA 0.352 4.992 4.640 0.000 0.000 0.265 110 D C 1.231 177.563 176.300 0.053 0.000 1.250 110 D CA -0.252 53.756 54.000 0.013 0.000 1.046 110 D CB -0.719 40.100 40.800 0.033 0.000 1.095 110 D HN 0.474 nan 8.370 nan 0.000 0.555 111 T N -0.908 113.692 114.554 0.076 0.000 2.803 111 T HA -0.142 4.209 4.350 0.000 0.000 0.269 111 T C 1.422 176.254 174.700 0.221 0.000 1.052 111 T CA 1.008 63.186 62.100 0.130 0.000 1.136 111 T CB -0.159 68.758 68.868 0.083 0.000 0.864 111 T HN 0.312 nan 8.240 nan 0.000 0.467 112 K N 0.701 121.204 120.400 0.170 0.000 2.217 112 K HA 0.142 4.462 4.320 0.000 0.000 0.202 112 K C 1.910 178.699 176.600 0.315 0.000 1.051 112 K CA 0.898 57.310 56.287 0.209 0.000 0.952 112 K CB -0.497 32.074 32.500 0.119 0.000 0.736 112 K HN 0.563 nan 8.250 nan 0.000 0.453 113 G N 0.340 109.234 108.800 0.158 0.000 2.163 113 G HA2 -0.184 3.776 3.960 0.000 0.000 0.213 113 G HA3 -0.184 3.776 3.960 0.000 0.000 0.213 113 G C 0.210 175.119 174.900 0.015 0.000 0.991 113 G CA 0.092 45.152 45.100 -0.066 0.000 0.653 113 G HN 0.573 nan 8.290 nan 0.000 0.518 114 A N -0.433 122.427 122.820 0.067 0.000 2.264 114 A HA 1.064 5.384 4.320 0.000 0.000 0.304 114 A C 0.766 178.439 177.584 0.149 0.000 1.100 114 A CA 0.408 52.498 52.037 0.089 0.000 0.839 114 A CB 1.529 20.566 19.000 0.062 0.000 1.121 114 A HN 2.158 nan 8.150 nan 0.000 0.496 115 G N -1.126 107.798 108.800 0.207 0.000 2.377 115 G HA2 0.415 4.376 3.960 0.000 0.000 0.297 115 G HA3 0.415 4.376 3.960 0.000 0.000 0.297 115 G C -1.465 173.654 174.900 0.366 0.000 1.547 115 G CA -0.722 44.575 45.100 0.328 0.000 0.833 115 G HN 1.067 nan 8.290 nan 0.000 0.583 116 H N 0.384 119.608 119.070 0.257 0.000 2.724 116 H HA 0.649 5.205 4.556 0.000 0.000 0.278 116 H C -0.372 175.117 175.328 0.268 0.000 1.159 116 H CA -0.782 55.352 56.048 0.144 0.000 1.254 116 H CB 0.167 29.979 29.762 0.083 0.000 1.412 116 H HN 0.687 nan 8.280 nan 0.000 0.488 117 F N 1.818 121.906 119.950 0.229 0.000 2.944 117 F HA 0.482 5.009 4.527 0.000 0.000 0.324 117 F C -2.540 173.326 175.800 0.111 0.000 1.151 117 F CA -1.113 56.957 58.000 0.117 0.000 0.883 117 F CB 0.535 39.584 39.000 0.081 0.000 1.341 117 F HN 0.017 nan 8.300 nan 0.000 0.456 118 V N 1.097 121.059 119.914 0.081 0.000 2.623 118 V HA 0.922 5.042 4.120 0.000 0.000 0.304 118 V C -0.159 176.083 176.094 0.247 0.000 1.054 118 V CA 0.058 62.367 62.300 0.015 0.000 0.882 118 V CB 1.169 33.010 31.823 0.030 0.000 1.002 118 V HN 1.433 nan 8.190 nan 0.000 0.424 119 G N 2.582 111.557 108.800 0.291 0.000 2.649 119 G HA2 0.646 4.606 3.960 0.000 0.000 0.290 119 G HA3 0.646 4.606 3.960 0.000 0.000 0.290 119 G C -1.978 173.111 174.900 0.316 0.000 1.426 119 G CA -0.568 44.731 45.100 0.332 0.000 0.794 119 G HN 0.494 nan 8.290 nan 0.000 0.483 120 V N 1.052 121.199 119.914 0.387 0.000 2.417 120 V HA 0.503 4.623 4.120 0.000 0.000 0.291 120 V C -0.026 176.244 176.094 0.292 0.000 1.024 120 V CA -0.587 61.914 62.300 0.335 0.000 0.861 120 V CB 1.115 33.239 31.823 0.501 0.000 0.985 120 V HN 0.928 nan 8.190 nan 0.000 0.436 121 E N 3.994 124.239 120.200 0.075 0.000 2.221 121 E HA 0.610 4.960 4.350 0.000 0.000 0.268 121 E C -1.490 174.963 176.600 -0.245 0.000 0.933 121 E CA -0.729 55.707 56.400 0.060 0.000 0.809 121 E CB 1.861 31.594 29.700 0.055 0.000 1.190 121 E HN 0.452 nan 8.360 nan 0.000 0.406 122 F N 1.416 121.321 119.950 -0.075 0.000 2.471 122 F HA 0.201 4.728 4.527 0.000 0.000 0.318 122 F C -0.174 175.631 175.800 0.009 0.000 1.308 122 F CA -0.935 56.998 58.000 -0.111 0.000 1.162 122 F CB 0.925 39.774 39.000 -0.250 0.000 1.383 122 F HN 0.460 nan 8.300 nan 0.000 0.552 123 D N 1.216 121.600 120.400 -0.027 0.000 2.348 123 D HA 0.089 4.729 4.640 0.000 0.000 0.253 123 D C 0.989 177.306 176.300 0.027 0.000 1.161 123 D CA 0.262 54.202 54.000 -0.102 0.000 0.876 123 D CB 1.391 41.926 40.800 -0.442 0.000 1.160 123 D HN 0.436 nan 8.370 nan 0.000 0.459 124 T N 1.077 115.731 114.554 0.168 0.000 3.182 124 T HA 0.182 4.532 4.350 0.000 0.000 0.277 124 T C -0.206 174.657 174.700 0.273 0.000 1.013 124 T CA -0.546 61.679 62.100 0.209 0.000 0.900 124 T CB -0.429 68.567 68.868 0.214 0.000 1.098 124 T HN 0.340 nan 8.240 nan 0.000 0.543 125 Y N 0.972 121.358 120.300 0.144 0.000 2.358 125 Y HA 0.579 5.129 4.550 0.000 0.000 0.324 125 Y C -0.776 175.239 175.900 0.191 0.000 1.123 125 Y CA -1.229 56.961 58.100 0.149 0.000 1.067 125 Y CB 1.856 40.391 38.460 0.125 0.000 1.230 125 Y HN 0.093 nan 8.280 nan 0.000 0.429 126 S N 4.173 119.694 115.700 -0.299 0.000 2.545 126 S HA 0.467 4.937 4.470 0.000 0.000 0.275 126 S C -1.100 173.375 174.600 -0.208 0.000 1.299 126 S CA -0.363 57.751 58.200 -0.144 0.000 1.048 126 S CB -0.119 62.994 63.200 -0.144 0.000 0.938 126 S HN 0.665 nan 8.310 nan 0.000 0.496 127 N N 2.357 121.093 118.700 0.060 0.000 2.576 127 N HA 0.211 4.951 4.740 0.000 0.000 0.269 127 N C 0.668 176.181 175.510 0.006 0.000 1.058 127 N CA -0.581 52.523 53.050 0.090 0.000 0.860 127 N CB 1.631 40.250 38.487 0.220 0.000 1.249 127 N HN 0.486 nan 8.380 nan 0.000 0.525 128 S N 1.297 116.975 115.700 -0.036 0.000 2.407 128 S HA -0.339 4.131 4.470 0.000 0.000 0.235 128 S C 1.483 176.037 174.600 -0.077 0.000 1.036 128 S CA 1.312 59.485 58.200 -0.046 0.000 1.013 128 S CB -0.362 62.811 63.200 -0.045 0.000 0.820 128 S HN 0.700 nan 8.310 nan 0.000 0.476 129 E N 0.663 120.756 120.200 -0.178 0.000 2.209 129 E HA -0.193 4.157 4.350 0.000 0.000 0.196 129 E C 0.457 176.818 176.600 -0.398 0.000 0.993 129 E CA 1.162 57.340 56.400 -0.369 0.000 0.819 129 E CB -0.518 28.806 29.700 -0.625 0.000 0.745 129 E HN 0.821 nan 8.360 nan 0.000 0.477 130 Y N 0.095 120.428 120.300 0.056 0.000 2.719 130 Y HA 0.299 4.849 4.550 0.000 0.000 0.251 130 Y C -0.034 175.892 175.900 0.043 0.000 1.159 130 Y CA -0.751 57.384 58.100 0.058 0.000 1.166 130 Y CB 0.108 38.619 38.460 0.085 0.000 1.219 130 Y HN -0.105 nan 8.280 nan 0.000 0.551 131 N N -0.379 118.394 118.700 0.122 0.000 2.828 131 N HA -0.216 4.525 4.740 0.000 0.000 0.248 131 N C -1.099 174.424 175.510 0.022 0.000 1.044 131 N CA 1.124 54.209 53.050 0.059 0.000 0.851 131 N CB -1.409 37.112 38.487 0.058 0.000 1.136 131 N HN 0.339 nan 8.380 nan 0.000 0.572 132 D N 0.937 121.372 120.400 0.058 0.000 2.581 132 D HA 0.043 4.684 4.640 0.000 0.000 0.238 132 D C -2.027 174.186 176.300 -0.144 0.000 1.145 132 D CA -0.124 53.862 54.000 -0.022 0.000 0.866 132 D CB 0.395 41.272 40.800 0.128 0.000 1.151 132 D HN 0.212 nan 8.370 nan 0.000 0.500 133 P HA -0.045 nan 4.420 nan 0.000 0.269 133 P C -1.639 175.593 177.300 -0.114 0.000 1.211 133 P CA -0.839 62.129 63.100 -0.219 0.000 0.781 133 P CB 0.267 31.788 31.700 -0.298 0.000 0.877 134 P HA -0.205 nan 4.420 nan 0.000 0.218 134 P C 0.496 177.791 177.300 -0.008 0.000 1.154 134 P CA 2.119 65.199 63.100 -0.033 0.000 0.872 134 P CB -0.278 31.410 31.700 -0.021 0.000 0.790 135 T N -4.691 109.885 114.554 0.036 0.000 2.773 135 T HA 0.372 4.722 4.350 0.000 0.000 0.278 135 T C -0.741 174.105 174.700 0.243 0.000 1.011 135 T CA -0.929 61.226 62.100 0.091 0.000 1.014 135 T CB 0.522 69.427 68.868 0.061 0.000 1.293 135 T HN -0.276 nan 8.240 nan 0.000 0.554 136 D N 2.132 122.654 120.400 0.204 0.000 2.571 136 D HA 0.274 4.914 4.640 0.000 0.000 0.231 136 D C 0.344 176.892 176.300 0.413 0.000 1.133 136 D CA 1.092 55.245 54.000 0.254 0.000 0.862 136 D CB 0.018 40.845 40.800 0.045 0.000 1.179 136 D HN 0.775 nan 8.370 nan 0.000 0.474 137 H N -1.812 117.450 119.070 0.321 0.000 2.990 137 H HA 0.622 5.178 4.556 0.000 0.000 0.336 137 H C -1.542 173.931 175.328 0.241 0.000 1.306 137 H CA -1.120 55.103 56.048 0.292 0.000 1.118 137 H CB 0.087 29.944 29.762 0.159 0.000 1.856 137 H HN 0.124 nan 8.280 nan 0.000 0.538 138 V N 0.601 120.589 119.914 0.124 0.000 2.495 138 V HA 0.682 4.802 4.120 0.000 0.000 0.298 138 V C 0.567 176.627 176.094 -0.057 0.000 1.031 138 V CA 0.003 62.154 62.300 -0.247 0.000 0.871 138 V CB 1.248 32.795 31.823 -0.459 0.000 0.988 138 V HN 1.082 nan 8.190 nan 0.000 0.432 139 G N 3.691 112.450 108.800 -0.069 0.000 2.818 139 G HA2 0.768 4.728 3.960 0.000 0.000 0.286 139 G HA3 0.768 4.728 3.960 0.000 0.000 0.286 139 G C -1.343 173.584 174.900 0.045 0.000 1.364 139 G CA -0.624 44.511 45.100 0.058 0.000 0.938 139 G HN 0.435 nan 8.290 nan 0.000 0.490 140 I N 1.704 122.322 120.570 0.080 0.000 2.466 140 I HA 0.265 4.435 4.170 0.000 0.000 0.279 140 I C -1.210 174.959 176.117 0.088 0.000 1.033 140 I CA -0.681 60.678 61.300 0.098 0.000 1.123 140 I CB 0.895 38.948 38.000 0.088 0.000 1.237 140 I HN 0.309 nan 8.210 nan 0.000 0.460 141 D N 5.175 125.642 120.400 0.111 0.000 2.210 141 D HA 0.482 5.123 4.640 0.000 0.000 0.249 141 D C -0.175 176.073 176.300 -0.087 0.000 1.062 141 D CA -0.041 53.993 54.000 0.057 0.000 0.891 141 D CB 2.362 43.287 40.800 0.209 0.000 1.186 141 D HN 0.116 nan 8.370 nan 0.000 0.432 142 V N 3.542 123.335 119.914 -0.202 0.000 2.439 142 V HA 0.240 4.360 4.120 0.000 0.000 0.277 142 V C -0.100 175.753 176.094 -0.401 0.000 1.008 142 V CA -0.909 61.223 62.300 -0.279 0.000 0.846 142 V CB 0.708 32.459 31.823 -0.120 0.000 1.031 142 V HN 0.617 nan 8.190 nan 0.000 0.441 143 N N 1.419 119.638 118.700 -0.801 0.000 2.753 143 N HA -0.183 4.557 4.740 0.000 0.000 0.251 143 N C 0.055 175.376 175.510 -0.314 0.000 1.097 143 N CA 1.648 54.325 53.050 -0.621 0.000 0.786 143 N CB -0.629 37.692 38.487 -0.277 0.000 1.137 143 N HN 0.859 nan 8.380 nan 0.000 0.566 144 S N -1.083 114.448 115.700 -0.282 0.000 2.563 144 S HA 0.371 4.841 4.470 0.000 0.000 0.279 144 S C 0.718 175.382 174.600 0.106 0.000 1.155 144 S CA -0.193 58.012 58.200 0.008 0.000 0.928 144 S CB 1.267 64.457 63.200 -0.015 0.000 1.107 144 S HN 0.287 nan 8.310 nan 0.000 0.462 145 V N 0.474 120.438 119.914 0.083 0.000 3.444 145 V HA 0.227 4.348 4.120 0.000 0.000 0.271 145 V C 0.742 176.847 176.094 0.018 0.000 1.188 145 V CA 1.352 63.649 62.300 -0.005 0.000 1.168 145 V CB -0.558 31.076 31.823 -0.316 0.000 0.810 145 V HN 0.793 nan 8.190 nan 0.000 0.500 146 D N 1.941 122.372 120.400 0.051 0.000 2.522 146 D HA 0.173 4.814 4.640 0.000 0.000 0.218 146 D C 0.203 176.547 176.300 0.074 0.000 1.149 146 D CA 0.162 54.222 54.000 0.100 0.000 0.981 146 D CB 0.153 41.019 40.800 0.109 0.000 1.041 146 D HN 0.449 nan 8.370 nan 0.000 0.518 147 S N 1.227 116.982 115.700 0.092 0.000 2.643 147 S HA -0.079 4.391 4.470 0.000 0.000 0.310 147 S C 1.891 176.521 174.600 0.051 0.000 1.253 147 S CA -0.524 57.725 58.200 0.082 0.000 1.047 147 S CB 1.315 64.586 63.200 0.118 0.000 0.767 147 S HN 0.330 nan 8.310 nan 0.000 0.498 148 V N 3.050 122.988 119.914 0.039 0.000 2.307 148 V HA -0.035 4.085 4.120 0.000 0.000 0.245 148 V C 1.110 177.222 176.094 0.030 0.000 1.045 148 V CA 1.616 63.931 62.300 0.025 0.000 1.024 148 V CB -0.300 31.533 31.823 0.018 0.000 0.651 148 V HN 0.760 nan 8.190 nan 0.000 0.449 149 K N -0.110 120.314 120.400 0.041 0.000 2.477 149 K HA 0.520 4.840 4.320 0.000 0.000 0.255 149 K C -1.097 175.535 176.600 0.054 0.000 0.952 149 K CA -0.281 56.030 56.287 0.039 0.000 0.826 149 K CB 2.441 34.962 32.500 0.035 0.000 1.331 149 K HN 0.322 nan 8.250 nan 0.000 0.437 150 T N -1.458 113.127 114.554 0.051 0.000 2.883 150 T HA 0.561 4.912 4.350 0.000 0.000 0.301 150 T C -1.476 173.269 174.700 0.074 0.000 1.158 150 T CA -0.793 61.354 62.100 0.079 0.000 1.007 150 T CB 1.668 70.576 68.868 0.067 0.000 1.186 150 T HN 0.307 nan 8.240 nan 0.000 0.499 151 V N 1.883 121.863 119.914 0.110 0.000 2.760 151 V HA 0.635 4.756 4.120 0.000 0.000 0.309 151 V C -2.810 173.393 176.094 0.181 0.000 1.077 151 V CA -2.461 59.905 62.300 0.110 0.000 0.910 151 V CB 2.387 34.259 31.823 0.083 0.000 1.008 151 V HN 0.877 nan 8.190 nan 0.000 0.424 152 P HA 0.166 nan 4.420 nan 0.000 0.263 152 P C -1.551 175.925 177.300 0.293 0.000 1.195 152 P CA 0.499 63.720 63.100 0.201 0.000 0.762 152 P CB 0.184 31.959 31.700 0.126 0.000 0.799 153 W N 4.157 125.524 121.300 0.111 0.000 3.032 153 W HA 0.570 5.230 4.660 0.001 0.000 0.341 153 W C -1.578 175.010 176.519 0.114 0.000 1.202 153 W CA -0.776 56.634 57.345 0.108 0.000 1.132 153 W CB 1.482 31.010 29.460 0.113 0.000 1.465 153 W HN 0.144 nan 8.180 nan 0.000 0.576 154 N N 1.932 120.141 118.700 -0.817 0.000 2.519 154 N HA 0.321 5.061 4.740 0.000 0.000 0.286 154 N C -1.736 173.034 175.510 -1.233 0.000 1.079 154 N CA -0.266 52.337 53.050 -0.745 0.000 0.878 154 N CB 1.965 40.259 38.487 -0.322 0.000 1.375 154 N HN 0.309 nan 8.380 nan 0.000 0.514 155 S N 2.482 117.549 115.700 -1.054 0.000 2.499 155 S HA 0.439 4.910 4.470 0.000 0.000 0.275 155 S C -0.643 173.791 174.600 -0.276 0.000 1.257 155 S CA -0.411 57.327 58.200 -0.770 0.000 1.050 155 S CB 0.192 63.165 63.200 -0.380 0.000 0.937 155 S HN 0.330 nan 8.310 nan 0.000 0.490 156 V N 5.194 125.032 119.914 -0.127 0.000 2.357 156 V HA 0.350 4.470 4.120 0.000 0.000 0.284 156 V C 0.473 176.587 176.094 0.033 0.000 1.018 156 V CA -0.745 61.533 62.300 -0.037 0.000 0.841 156 V CB 1.482 33.291 31.823 -0.023 0.000 0.991 156 V HN 0.942 nan 8.190 nan 0.000 0.437 157 S N 4.156 119.875 115.700 0.032 0.000 2.563 157 S HA 0.335 4.806 4.470 0.000 0.000 0.294 157 S C 1.375 176.005 174.600 0.051 0.000 1.279 157 S CA 0.980 59.211 58.200 0.051 0.000 1.069 157 S CB 0.047 63.269 63.200 0.037 0.000 0.828 157 S HN 2.004 nan 8.310 nan 0.000 0.497 158 G N 2.742 111.580 108.800 0.063 0.000 2.155 158 G HA2 -0.106 3.854 3.960 0.000 0.000 0.257 158 G HA3 -0.106 3.854 3.960 0.000 0.000 0.257 158 G C 0.120 175.054 174.900 0.055 0.000 0.983 158 G CA 0.202 45.334 45.100 0.054 0.000 0.676 158 G HN 1.410 nan 8.290 nan 0.000 0.528 159 A N -0.395 122.468 122.820 0.071 0.000 2.305 159 A HA 0.791 5.111 4.320 0.000 0.000 0.322 159 A C 0.234 177.852 177.584 0.056 0.000 1.187 159 A CA -0.289 51.783 52.037 0.059 0.000 0.825 159 A CB 1.783 20.820 19.000 0.062 0.000 1.164 159 A HN 1.039 nan 8.150 nan 0.000 0.498 160 V N 3.319 123.244 119.914 0.018 0.000 2.488 160 V HA 0.294 4.414 4.120 0.000 0.000 0.277 160 V C 0.059 176.089 176.094 -0.108 0.000 1.046 160 V CA -0.063 62.218 62.300 -0.030 0.000 0.986 160 V CB 1.143 32.956 31.823 -0.017 0.000 0.989 160 V HN 0.618 nan 8.190 nan 0.000 0.475 161 V N 5.818 125.547 119.914 -0.309 0.000 2.547 161 V HA 0.490 4.610 4.120 0.000 0.000 0.299 161 V C -0.015 175.809 176.094 -0.450 0.000 1.040 161 V CA -1.050 60.994 62.300 -0.426 0.000 0.913 161 V CB 1.848 33.197 31.823 -0.790 0.000 0.992 161 V HN 0.782 nan 8.190 nan 0.000 0.449 162 K N 2.687 122.920 120.400 -0.278 0.000 2.244 162 K HA 0.777 5.097 4.320 0.000 0.000 0.260 162 K C -1.496 174.937 176.600 -0.279 0.000 0.951 162 K CA -0.642 55.502 56.287 -0.237 0.000 0.826 162 K CB 2.303 34.723 32.500 -0.134 0.000 1.108 162 K HN 0.436 nan 8.250 nan 0.000 0.433 163 V N 2.274 121.938 119.914 -0.418 0.000 2.577 163 V HA 0.288 4.409 4.120 0.000 0.000 0.303 163 V C -0.578 175.178 176.094 -0.563 0.000 1.042 163 V CA -0.759 61.233 62.300 -0.512 0.000 0.872 163 V CB 2.015 33.372 31.823 -0.778 0.000 0.998 163 V HN 0.766 nan 8.190 nan 0.000 0.423 164 T N 4.441 118.816 114.554 -0.298 0.000 2.770 164 T HA 0.637 4.987 4.350 0.000 0.000 0.283 164 T C -0.428 174.195 174.700 -0.127 0.000 0.988 164 T CA -0.361 61.613 62.100 -0.210 0.000 0.957 164 T CB 1.561 70.356 68.868 -0.123 0.000 0.930 164 T HN 0.359 nan 8.240 nan 0.000 0.443 165 V N 5.043 124.910 119.914 -0.079 0.000 2.555 165 V HA 0.600 4.720 4.120 0.000 0.000 0.302 165 V C -0.327 175.801 176.094 0.057 0.000 1.038 165 V CA -0.824 61.516 62.300 0.066 0.000 0.887 165 V CB 1.771 33.738 31.823 0.241 0.000 0.991 165 V HN 0.799 nan 8.190 nan 0.000 0.434 166 I N 4.055 124.629 120.570 0.006 0.000 2.533 166 I HA 0.449 4.619 4.170 0.000 0.000 0.290 166 I C -1.641 174.368 176.117 -0.180 0.000 1.056 166 I CA -0.740 60.502 61.300 -0.097 0.000 1.057 166 I CB 2.306 40.251 38.000 -0.092 0.000 1.240 166 I HN 0.644 nan 8.210 nan 0.000 0.423 167 Y N 4.935 124.925 120.300 -0.517 0.000 2.331 167 Y HA 0.371 4.921 4.550 0.000 0.000 0.334 167 Y C -0.723 174.989 175.900 -0.315 0.000 0.960 167 Y CA -0.694 57.086 58.100 -0.533 0.000 1.130 167 Y CB 1.437 39.230 38.460 -1.111 0.000 1.164 167 Y HN 0.480 nan 8.280 nan 0.000 0.458 168 D N 2.770 122.781 120.400 -0.649 0.000 2.280 168 D HA 0.148 4.788 4.640 0.000 0.000 0.243 168 D C 1.000 177.076 176.300 -0.373 0.000 1.129 168 D CA 0.415 54.183 54.000 -0.386 0.000 0.848 168 D CB 1.476 42.099 40.800 -0.295 0.000 1.107 168 D HN 0.625 nan 8.370 nan 0.000 0.471 169 S N 2.191 117.846 115.700 -0.075 0.000 2.365 169 S HA -0.260 4.210 4.470 0.000 0.000 0.225 169 S C 1.806 176.412 174.600 0.010 0.000 1.039 169 S CA 1.666 59.909 58.200 0.072 0.000 1.033 169 S CB -0.559 62.699 63.200 0.096 0.000 0.887 169 S HN 0.492 nan 8.310 nan 0.000 0.447 170 S N 2.489 118.163 115.700 -0.044 0.000 2.317 170 S HA -0.100 4.370 4.470 0.000 0.000 0.212 170 S C 2.259 176.812 174.600 -0.079 0.000 1.030 170 S CA 1.378 59.553 58.200 -0.042 0.000 0.970 170 S CB -1.950 61.227 63.200 -0.038 0.000 0.928 170 S HN 0.814 nan 8.310 nan 0.000 0.451 171 T N 0.129 114.613 114.554 -0.116 0.000 3.052 171 T HA -0.023 4.327 4.350 0.000 0.000 0.270 171 T C 0.605 175.201 174.700 -0.174 0.000 1.147 171 T CA 1.106 63.128 62.100 -0.129 0.000 1.089 171 T CB -1.122 67.666 68.868 -0.133 0.000 0.875 171 T HN 0.578 nan 8.240 nan 0.000 0.541 172 K N 1.076 121.324 120.400 -0.254 0.000 3.071 172 K HA -0.130 4.190 4.320 0.000 0.000 0.262 172 K C -0.692 175.666 176.600 -0.404 0.000 0.977 172 K CA 0.775 56.876 56.287 -0.311 0.000 0.721 172 K CB -2.424 30.053 32.500 -0.038 0.000 1.293 172 K HN 0.504 nan 8.250 nan 0.000 0.475 173 T N 1.450 115.680 114.554 -0.539 0.000 2.743 173 T HA 0.364 4.715 4.350 0.000 0.000 0.292 173 T C -0.300 174.179 174.700 -0.369 0.000 0.972 173 T CA -0.740 61.160 62.100 -0.333 0.000 0.967 173 T CB 1.050 69.786 68.868 -0.219 0.000 0.926 173 T HN 0.187 nan 8.240 nan 0.000 0.459 174 L N 4.184 125.349 121.223 -0.096 0.000 2.255 174 L HA 0.543 4.883 4.340 0.000 0.000 0.289 174 L C -0.376 176.528 176.870 0.056 0.000 1.046 174 L CA 0.115 55.014 54.840 0.099 0.000 0.816 174 L CB 0.607 42.849 42.059 0.306 0.000 1.197 174 L HN 0.491 nan 8.230 nan 0.000 0.427 175 S N 4.395 120.110 115.700 0.025 0.000 2.530 175 S HA 0.662 5.133 4.470 0.000 0.000 0.322 175 S C -0.418 174.212 174.600 0.049 0.000 1.085 175 S CA -0.620 57.592 58.200 0.019 0.000 1.096 175 S CB 1.462 64.645 63.200 -0.028 0.000 0.988 175 S HN 0.409 nan 8.310 nan 0.000 0.466 176 V N 1.979 121.931 119.914 0.063 0.000 2.713 176 V HA 0.907 5.027 4.120 0.000 0.000 0.307 176 V C 0.084 176.191 176.094 0.021 0.000 1.052 176 V CA -0.743 61.597 62.300 0.066 0.000 0.967 176 V CB 1.645 33.524 31.823 0.094 0.000 1.019 176 V HN 0.964 nan 8.190 nan 0.000 0.459 177 A N 2.947 125.771 122.820 0.006 0.000 2.530 177 A HA 0.682 5.003 4.320 0.000 0.000 0.279 177 A C -1.112 176.464 177.584 -0.014 0.000 1.109 177 A CA -0.374 51.658 52.037 -0.008 0.000 0.763 177 A CB 1.242 20.229 19.000 -0.022 0.000 1.257 177 A HN 0.583 nan 8.150 nan 0.000 0.424 178 V N 2.541 122.460 119.914 0.008 0.000 2.406 178 V HA 0.429 4.550 4.120 0.000 0.000 0.272 178 V C 0.326 176.448 176.094 0.045 0.000 1.043 178 V CA -0.027 62.285 62.300 0.020 0.000 0.915 178 V CB 1.343 33.149 31.823 -0.029 0.000 0.988 178 V HN 0.827 nan 8.190 nan 0.000 0.466 179 T N 5.706 120.266 114.554 0.011 0.000 2.743 179 T HA 0.341 4.691 4.350 0.000 0.000 0.292 179 T C 0.182 174.920 174.700 0.064 0.000 0.972 179 T CA -0.457 61.661 62.100 0.029 0.000 0.967 179 T CB 0.254 69.112 68.868 -0.017 0.000 0.926 179 T HN 0.617 nan 8.240 nan 0.000 0.459 180 N N 2.137 120.912 118.700 0.125 0.000 2.413 180 N HA 0.120 4.860 4.740 0.000 0.000 0.266 180 N C 1.046 176.600 175.510 0.074 0.000 1.238 180 N CA -0.519 52.620 53.050 0.148 0.000 0.972 180 N CB 0.968 39.570 38.487 0.192 0.000 1.210 180 N HN 0.550 nan 8.380 nan 0.000 0.547 181 D N 0.382 120.821 120.400 0.065 0.000 2.104 181 D HA -0.159 4.482 4.640 0.000 0.000 0.194 181 D C 1.557 177.876 176.300 0.032 0.000 0.994 181 D CA 1.485 55.507 54.000 0.037 0.000 0.830 181 D CB -0.117 40.703 40.800 0.034 0.000 0.959 181 D HN 0.702 nan 8.370 nan 0.000 0.452 182 N N -1.838 116.884 118.700 0.036 0.000 2.364 182 N HA -0.063 4.677 4.740 0.000 0.000 0.183 182 N C 1.456 176.983 175.510 0.029 0.000 1.022 182 N CA 1.111 54.179 53.050 0.029 0.000 0.883 182 N CB 0.300 38.804 38.487 0.028 0.000 0.965 182 N HN 0.300 nan 8.380 nan 0.000 0.438 183 G N 0.370 109.192 108.800 0.036 0.000 3.180 183 G HA2 -0.214 3.746 3.960 0.000 0.000 0.197 183 G HA3 -0.214 3.746 3.960 0.000 0.000 0.197 183 G C -0.726 174.199 174.900 0.041 0.000 1.149 183 G CA -0.061 45.057 45.100 0.031 0.000 0.847 183 G HN 0.371 nan 8.290 nan 0.000 0.469 184 D N 1.817 122.248 120.400 0.051 0.000 2.601 184 D HA 0.375 5.015 4.640 0.000 0.000 0.229 184 D C 0.985 177.334 176.300 0.081 0.000 1.140 184 D CA 1.172 55.209 54.000 0.063 0.000 0.862 184 D CB 0.503 41.347 40.800 0.072 0.000 1.192 184 D HN 0.876 nan 8.370 nan 0.000 0.480 185 I N -2.067 118.547 120.570 0.073 0.000 2.530 185 I HA 0.541 4.711 4.170 0.000 0.000 0.297 185 I C -0.469 175.704 176.117 0.093 0.000 1.011 185 I CA -0.728 60.617 61.300 0.075 0.000 1.107 185 I CB 2.179 40.203 38.000 0.041 0.000 1.285 185 I HN -0.014 nan 8.210 nan 0.000 0.436 186 T N 3.445 118.063 114.554 0.107 0.000 2.829 186 T HA 0.647 4.998 4.350 0.000 0.000 0.280 186 T C -0.101 174.629 174.700 0.049 0.000 0.999 186 T CA -0.535 61.631 62.100 0.110 0.000 0.983 186 T CB 1.666 70.644 68.868 0.182 0.000 0.968 186 T HN 0.905 nan 8.240 nan 0.000 0.446 187 T N 0.694 115.271 114.554 0.040 0.000 2.903 187 T HA 0.821 5.172 4.350 0.000 0.000 0.299 187 T C -0.875 173.835 174.700 0.017 0.000 1.093 187 T CA -0.835 61.276 62.100 0.018 0.000 1.002 187 T CB 1.579 70.456 68.868 0.015 0.000 1.127 187 T HN 0.686 nan 8.240 nan 0.000 0.488 188 I N 0.773 121.349 120.570 0.010 0.000 2.913 188 I HA 0.783 4.953 4.170 0.000 0.000 0.302 188 I C -1.823 174.307 176.117 0.022 0.000 1.246 188 I CA -1.068 60.242 61.300 0.016 0.000 1.010 188 I CB 1.917 39.922 38.000 0.009 0.000 1.259 188 I HN 1.217 nan 8.210 nan 0.000 0.434 189 A N 4.660 127.494 122.820 0.022 0.000 2.549 189 A HA 0.819 5.139 4.320 0.000 0.000 0.297 189 A C -1.578 176.020 177.584 0.023 0.000 1.061 189 A CA -0.410 51.639 52.037 0.020 0.000 0.690 189 A CB 2.101 21.099 19.000 -0.002 0.000 1.287 189 A HN 0.619 nan 8.150 nan 0.000 0.402 190 Q N 0.355 120.174 119.800 0.031 0.000 2.386 190 Q HA 0.546 4.886 4.340 0.000 0.000 0.274 190 Q C -1.931 174.087 176.000 0.031 0.000 1.011 190 Q CA -0.404 55.419 55.803 0.033 0.000 0.867 190 Q CB 2.148 30.919 28.738 0.055 0.000 1.409 190 Q HN 0.829 nan 8.270 nan 0.000 0.395 191 V N 3.075 122.998 119.914 0.015 0.000 2.583 191 V HA 0.643 4.763 4.120 0.000 0.000 0.287 191 V C -0.587 175.542 176.094 0.058 0.000 1.051 191 V CA -0.223 62.083 62.300 0.010 0.000 1.010 191 V CB 1.364 33.181 31.823 -0.011 0.000 0.988 191 V HN 0.608 nan 8.190 nan 0.000 0.478 192 V N 3.840 123.824 119.914 0.116 0.000 2.610 192 V HA 0.225 4.345 4.120 0.000 0.000 0.288 192 V C -0.464 175.735 176.094 0.175 0.000 1.055 192 V CA -0.803 61.579 62.300 0.136 0.000 0.902 192 V CB 1.729 33.660 31.823 0.181 0.000 1.030 192 V HN 0.866 nan 8.190 nan 0.000 0.448 193 D N 4.152 124.600 120.400 0.081 0.000 2.346 193 D HA 0.142 4.782 4.640 0.000 0.000 0.267 193 D C 1.159 177.473 176.300 0.023 0.000 1.320 193 D CA 0.244 54.275 54.000 0.051 0.000 0.951 193 D CB 1.105 41.887 40.800 -0.031 0.000 1.079 193 D HN 0.515 nan 8.370 nan 0.000 0.509 194 L N 3.644 124.910 121.223 0.072 0.000 2.083 194 L HA -0.159 4.181 4.340 0.000 0.000 0.209 194 L C 2.425 179.224 176.870 -0.118 0.000 1.083 194 L CA 0.980 55.822 54.840 0.003 0.000 0.752 194 L CB -0.225 41.814 42.059 -0.033 0.000 0.899 194 L HN 0.370 nan 8.230 nan 0.000 0.433 195 K N 0.214 120.400 120.400 -0.358 0.000 2.439 195 K HA -0.092 4.228 4.320 0.000 0.000 0.197 195 K C 1.780 177.993 176.600 -0.645 0.000 1.041 195 K CA 0.912 56.588 56.287 -1.019 0.000 0.970 195 K CB 0.148 32.029 32.500 -1.031 0.000 0.773 195 K HN 0.288 nan 8.250 nan 0.000 0.479 196 A N 0.352 123.004 122.820 -0.281 0.000 2.063 196 A HA 0.073 4.393 4.320 0.000 0.000 0.211 196 A C 1.497 179.046 177.584 -0.059 0.000 1.177 196 A CA 0.306 52.248 52.037 -0.157 0.000 0.759 196 A CB 0.209 19.144 19.000 -0.107 0.000 0.857 196 A HN 0.066 nan 8.150 nan 0.000 0.468 197 K N -0.723 119.670 120.400 -0.011 0.000 2.365 197 K HA 0.396 4.717 4.320 0.000 0.000 0.195 197 K C 0.024 176.755 176.600 0.219 0.000 1.079 197 K CA 0.301 56.621 56.287 0.056 0.000 0.979 197 K CB 0.170 32.685 32.500 0.026 0.000 0.929 197 K HN 0.399 nan 8.250 nan 0.000 0.523 198 L N 3.036 124.381 121.223 0.203 0.000 2.333 198 L HA 0.402 4.742 4.340 0.000 0.000 0.269 198 L C -2.302 174.816 176.870 0.413 0.000 1.010 198 L CA -2.283 52.714 54.840 0.261 0.000 0.818 198 L CB 1.956 44.100 42.059 0.141 0.000 1.306 198 L HN -0.126 nan 8.230 nan 0.000 0.430 199 P HA 0.102 nan 4.420 nan 0.000 0.274 199 P C -0.056 177.294 177.300 0.083 0.000 1.256 199 P CA -0.291 62.951 63.100 0.237 0.000 0.795 199 P CB 0.938 32.674 31.700 0.059 0.000 1.038 200 E N 0.350 120.311 120.200 -0.398 0.000 2.065 200 E HA -0.193 4.157 4.350 0.000 0.000 0.201 200 E C 0.334 176.693 176.600 -0.402 0.000 1.016 200 E CA 1.443 57.289 56.400 -0.924 0.000 0.818 200 E CB -0.173 28.994 29.700 -0.888 0.000 0.749 200 E HN 0.421 nan 8.360 nan 0.000 0.453 201 R N 0.836 121.192 120.500 -0.239 0.000 2.229 201 R HA 0.264 4.605 4.340 0.000 0.000 0.328 201 R C -0.298 175.921 176.300 -0.135 0.000 1.009 201 R CA -0.418 55.591 56.100 -0.152 0.000 0.864 201 R CB 1.473 31.698 30.300 -0.126 0.000 1.085 201 R HN -0.023 nan 8.270 nan 0.000 0.453 202 V N -1.068 118.754 119.914 -0.153 0.000 3.164 202 V HA 0.659 4.779 4.120 0.000 0.000 0.313 202 V C -0.550 175.367 176.094 -0.295 0.000 1.188 202 V CA -1.126 61.028 62.300 -0.243 0.000 1.058 202 V CB 2.282 33.902 31.823 -0.339 0.000 1.110 202 V HN 0.590 nan 8.190 nan 0.000 0.453 203 K N 0.393 120.545 120.400 -0.415 0.000 2.422 203 K HA 0.660 4.980 4.320 0.000 0.000 0.251 203 K C -1.954 174.250 176.600 -0.660 0.000 0.933 203 K CA -0.325 55.737 56.287 -0.375 0.000 0.798 203 K CB 2.384 34.748 32.500 -0.226 0.000 1.238 203 K HN 0.595 nan 8.250 nan 0.000 0.428 204 F N 0.276 120.031 119.950 -0.326 0.000 2.458 204 F HA 0.683 5.210 4.527 0.000 0.000 0.330 204 F C 0.900 176.451 175.800 -0.415 0.000 1.082 204 F CA 0.031 57.762 58.000 -0.449 0.000 0.995 204 F CB 2.221 41.066 39.000 -0.258 0.000 1.170 204 F HN 0.666 nan 8.300 nan 0.000 0.478 205 G N 1.074 109.435 108.800 -0.731 0.000 2.430 205 G HA2 0.520 4.480 3.960 0.000 0.000 0.300 205 G HA3 0.520 4.480 3.960 0.000 0.000 0.300 205 G C -2.304 172.056 174.900 -0.901 0.000 1.330 205 G CA -0.815 43.837 45.100 -0.747 0.000 0.813 205 G HN 0.270 nan 8.290 nan 0.000 0.487 206 F N 0.227 120.068 119.950 -0.182 0.000 2.532 206 F HA 0.831 5.358 4.527 0.001 0.000 0.321 206 F C 0.587 176.444 175.800 0.095 0.000 1.089 206 F CA -0.683 57.272 58.000 -0.074 0.000 0.926 206 F CB 2.665 41.489 39.000 -0.294 0.000 1.168 206 F HN 0.517 nan 8.300 nan 0.000 0.459 207 S N 1.204 117.026 115.700 0.203 0.000 2.599 207 S HA 0.964 5.434 4.470 0.000 0.000 0.287 207 S C -1.112 173.409 174.600 -0.133 0.000 1.105 207 S CA -0.245 57.935 58.200 -0.033 0.000 0.899 207 S CB 1.622 64.612 63.200 -0.349 0.000 1.100 207 S HN 0.990 nan 8.310 nan 0.000 0.482 208 A N 1.278 124.004 122.820 -0.157 0.000 2.568 208 A HA 0.963 5.283 4.320 0.000 0.000 0.291 208 A C -0.885 176.630 177.584 -0.114 0.000 1.159 208 A CA -0.252 51.669 52.037 -0.194 0.000 0.679 208 A CB 1.152 20.031 19.000 -0.201 0.000 1.285 208 A HN 1.821 nan 8.150 nan 0.000 0.428 209 S N -1.548 114.122 115.700 -0.051 0.000 2.595 209 S HA 0.821 5.291 4.470 0.000 0.000 0.270 209 S C -0.369 174.261 174.600 0.051 0.000 1.145 209 S CA -0.071 58.120 58.200 -0.015 0.000 0.825 209 S CB 0.884 64.047 63.200 -0.061 0.000 1.107 209 S HN 2.401 nan 8.310 nan 0.000 0.461 210 G N 0.203 109.004 108.800 0.001 0.000 2.725 210 G HA2 0.815 4.775 3.960 0.000 0.000 0.288 210 G HA3 0.815 4.775 3.960 0.000 0.000 0.288 210 G C -0.614 174.258 174.900 -0.045 0.000 1.399 210 G CA -0.217 44.867 45.100 -0.026 0.000 0.859 210 G HN 1.619 nan 8.290 nan 0.000 0.479 211 S N -1.174 114.487 115.700 -0.064 0.000 2.874 211 S HA 0.522 4.992 4.470 0.000 0.000 0.318 211 S C 1.224 175.814 174.600 -0.017 0.000 1.109 211 S CA -0.625 57.547 58.200 -0.048 0.000 0.878 211 S CB 1.047 64.195 63.200 -0.085 0.000 1.307 211 S HN 0.611 nan 8.310 nan 0.000 0.592 212 L N 0.217 121.441 121.223 0.003 0.000 2.005 212 L HA 0.154 4.495 4.340 0.000 0.000 0.207 212 L C 2.141 179.071 176.870 0.100 0.000 1.072 212 L CA 2.014 56.877 54.840 0.039 0.000 0.744 212 L CB -1.011 41.064 42.059 0.026 0.000 0.895 212 L HN 0.949 nan 8.230 nan 0.000 0.433 213 G N -1.353 107.484 108.800 0.062 0.000 2.744 213 G HA2 0.084 4.044 3.960 0.000 0.000 0.211 213 G HA3 0.084 4.044 3.960 0.000 0.000 0.211 213 G C 0.658 175.645 174.900 0.146 0.000 1.146 213 G CA 0.436 45.593 45.100 0.094 0.000 0.787 213 G HN 0.466 nan 8.290 nan 0.000 0.534 214 G N 0.245 109.049 108.800 0.006 0.000 2.384 214 G HA2 0.652 4.612 3.960 0.000 0.000 0.316 214 G HA3 0.652 4.612 3.960 0.000 0.000 0.316 214 G C -0.609 174.243 174.900 -0.081 0.000 1.160 214 G CA -0.640 44.417 45.100 -0.071 0.000 0.936 214 G HN 0.252 nan 8.290 nan 0.000 0.455 215 R N 1.087 121.525 120.500 -0.104 0.000 2.680 215 R HA 0.625 4.965 4.340 0.000 0.000 0.269 215 R C -0.889 175.254 176.300 -0.262 0.000 1.026 215 R CA -0.899 55.034 56.100 -0.278 0.000 0.889 215 R CB 2.481 32.420 30.300 -0.602 0.000 1.241 215 R HN 0.822 nan 8.270 nan 0.000 0.463 216 Q N 0.824 120.415 119.800 -0.348 0.000 2.900 216 Q HA 0.360 4.700 4.340 0.000 0.000 0.297 216 Q C -1.457 174.238 176.000 -0.507 0.000 0.889 216 Q CA -0.932 54.674 55.803 -0.328 0.000 0.777 216 Q CB 0.843 29.459 28.738 -0.203 0.000 1.518 216 Q HN 0.464 nan 8.270 nan 0.000 0.430 217 I N 1.268 121.635 120.570 -0.338 0.000 2.428 217 I HA 0.304 4.474 4.170 0.000 0.000 0.289 217 I C -0.591 175.369 176.117 -0.261 0.000 1.019 217 I CA -0.530 60.598 61.300 -0.285 0.000 1.351 217 I CB 0.753 38.678 38.000 -0.124 0.000 1.412 217 I HN 0.544 nan 8.210 nan 0.000 0.513 218 H N 6.375 125.409 119.070 -0.060 0.000 2.792 218 H HA 0.457 5.014 4.556 0.000 0.000 0.298 218 H C -0.926 174.352 175.328 -0.084 0.000 1.042 218 H CA -0.634 55.370 56.048 -0.074 0.000 1.300 218 H CB 1.052 30.749 29.762 -0.109 0.000 1.431 218 H HN 0.317 nan 8.280 nan 0.000 0.496 219 L N 4.490 125.759 121.223 0.077 0.000 2.296 219 L HA 0.348 4.688 4.340 0.000 0.000 0.286 219 L C -0.440 176.434 176.870 0.007 0.000 1.023 219 L CA -0.904 53.951 54.840 0.025 0.000 0.812 219 L CB 1.512 43.602 42.059 0.051 0.000 1.223 219 L HN 0.580 nan 8.230 nan 0.000 0.421 220 I N 4.300 124.803 120.570 -0.111 0.000 2.306 220 I HA 0.227 4.397 4.170 0.000 0.000 0.288 220 I C 1.181 177.321 176.117 0.039 0.000 1.036 220 I CA -0.002 61.177 61.300 -0.200 0.000 1.221 220 I CB 1.221 38.911 38.000 -0.518 0.000 1.385 220 I HN 0.681 nan 8.210 nan 0.000 0.472 221 R N 3.331 123.921 120.500 0.150 0.000 2.100 221 R HA 0.061 4.401 4.340 0.000 0.000 0.220 221 R C 0.485 177.019 176.300 0.390 0.000 1.091 221 R CA 0.539 56.789 56.100 0.249 0.000 0.986 221 R CB 0.110 30.501 30.300 0.151 0.000 0.888 221 R HN 0.725 nan 8.270 nan 0.000 0.444 222 S N -1.631 114.309 115.700 0.401 0.000 2.588 222 S HA 0.485 4.955 4.470 0.000 0.000 0.269 222 S C -2.150 172.849 174.600 0.664 0.000 1.157 222 S CA -1.056 57.424 58.200 0.466 0.000 0.824 222 S CB 1.976 65.340 63.200 0.274 0.000 1.126 222 S HN 0.267 nan 8.310 nan 0.000 0.464 223 W N 1.933 123.530 121.300 0.496 0.000 3.624 223 W HA 0.668 5.328 4.660 0.000 0.000 0.312 223 W C -1.611 175.161 176.519 0.422 0.000 1.203 223 W CA -0.223 57.487 57.345 0.607 0.000 1.225 223 W CB 1.633 31.663 29.460 0.950 0.000 1.321 223 W HN 1.349 nan 8.180 nan 0.000 0.506 224 S N 5.277 121.163 115.700 0.310 0.000 2.614 224 S HA 0.823 5.293 4.470 0.000 0.000 0.288 224 S C -1.704 172.657 174.600 -0.399 0.000 1.137 224 S CA -0.512 57.566 58.200 -0.203 0.000 0.992 224 S CB 1.865 65.015 63.200 -0.084 0.000 1.026 224 S HN 0.593 nan 8.310 nan 0.000 0.486 225 F N 1.694 120.940 119.950 -1.173 0.000 2.588 225 F HA 0.801 5.329 4.527 0.000 0.000 0.310 225 F C -1.089 174.157 175.800 -0.923 0.000 1.082 225 F CA -0.109 57.232 58.000 -1.099 0.000 0.929 225 F CB 2.337 40.332 39.000 -1.676 0.000 1.254 225 F HN 0.706 nan 8.300 nan 0.000 0.455 226 T N 3.174 117.049 114.554 -1.131 0.000 3.172 226 T HA 0.529 4.879 4.350 0.000 0.000 0.320 226 T C -1.538 172.737 174.700 -0.708 0.000 1.085 226 T CA -0.793 60.917 62.100 -0.651 0.000 1.052 226 T CB 1.315 69.955 68.868 -0.380 0.000 1.107 226 T HN 0.735 nan 8.240 nan 0.000 0.458 227 S N 1.741 117.267 115.700 -0.291 0.000 2.548 227 S HA 0.885 5.356 4.470 0.000 0.000 0.286 227 S C -0.858 173.773 174.600 0.052 0.000 1.098 227 S CA -0.795 57.378 58.200 -0.044 0.000 0.930 227 S CB 2.115 65.459 63.200 0.239 0.000 1.070 227 S HN 0.514 nan 8.310 nan 0.000 0.480 228 T N 2.747 117.348 114.554 0.079 0.000 2.928 228 T HA 0.505 4.856 4.350 0.000 0.000 0.296 228 T C -1.444 173.318 174.700 0.104 0.000 1.000 228 T CA -0.448 61.694 62.100 0.071 0.000 0.989 228 T CB 1.215 70.102 68.868 0.031 0.000 1.005 228 T HN 0.663 nan 8.240 nan 0.000 0.442 229 L N 4.895 126.181 121.223 0.104 0.000 2.295 229 L HA 0.606 4.946 4.340 0.000 0.000 0.281 229 L C -0.613 176.308 176.870 0.085 0.000 1.018 229 L CA -0.591 54.317 54.840 0.114 0.000 0.841 229 L CB 0.262 42.397 42.059 0.126 0.000 1.218 229 L HN 0.665 nan 8.230 nan 0.000 0.424 230 I N 4.585 125.204 120.570 0.081 0.000 2.556 230 I HA 0.210 4.380 4.170 0.000 0.000 0.284 230 I C -0.019 176.137 176.117 0.065 0.000 1.114 230 I CA 0.414 61.751 61.300 0.062 0.000 1.418 230 I CB 0.814 38.846 38.000 0.054 0.000 1.394 230 I HN 0.770 nan 8.210 nan 0.000 0.552 231 T N 1.378 115.962 114.554 0.051 0.000 3.176 231 T HA 0.541 4.891 4.350 0.000 0.000 0.337 231 T C -0.436 174.286 174.700 0.037 0.000 0.957 231 T CA -0.720 61.408 62.100 0.048 0.000 1.092 231 T CB 1.215 70.111 68.868 0.047 0.000 1.018 231 T HN 0.728 nan 8.240 nan 0.000 0.473 232 T N 0.000 114.575 114.554 0.035 0.000 3.816 232 T HA 0.000 4.350 4.350 0.000 0.000 0.228 232 T CA 0.000 62.117 62.100 0.028 0.000 1.349 232 T CB 0.000 68.882 68.868 0.023 0.000 0.612 232 T HN 0.000 nan 8.240 nan 0.000 0.658