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 2dvd_1_A DATA FIRST_RESID 1 DATA SEQUENCE AETVSFNFNS FSEGNPAINF QGDVTVLSNG NIQLTNLNKV NSVGRVLYAM DATA SEQUENCE PVRIWSSATG NVASFLTSFS FEMKDIKDYD PADGIIFFIA PEDTQIPAGS DATA SEQUENCE IGGGTLGVSD TKGAGHFVGV EFDTYSNSEY NDPPTDHVGI DVNSVDSVKT DATA SEQUENCE VPWNSVSGAV VKVTVIYDSS TKTLSVAVTN DNGDITTIAQ VVDLKAKLPE DATA SEQUENCE RVKFGFSASG SLGGRQIHLI RSWSFTSTLI TT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.603 177.584 0.032 0.000 1.274 1 A CA 0.000 52.054 52.037 0.028 0.000 0.836 1 A CB 0.000 19.013 19.000 0.022 0.000 0.831 2 E N 1.215 121.442 120.200 0.045 0.000 2.081 2 E HA 0.608 4.958 4.350 0.000 0.000 0.276 2 E C -0.801 175.835 176.600 0.060 0.000 0.950 2 E CA -0.126 56.306 56.400 0.052 0.000 0.776 2 E CB 0.995 30.732 29.700 0.061 0.000 1.094 2 E HN 0.550 nan 8.360 nan 0.000 0.402 3 T N 3.161 117.745 114.554 0.050 0.000 2.841 3 T HA 0.411 4.761 4.350 0.000 0.000 0.283 3 T C -0.984 173.753 174.700 0.062 0.000 1.000 3 T CA -0.558 61.568 62.100 0.044 0.000 0.977 3 T CB 1.546 70.419 68.868 0.009 0.000 0.979 3 T HN 0.229 nan 8.240 nan 0.000 0.446 4 V N 3.545 123.509 119.914 0.083 0.000 2.444 4 V HA 0.733 4.854 4.120 0.000 0.000 0.294 4 V C -0.409 175.716 176.094 0.053 0.000 1.022 4 V CA -0.720 61.656 62.300 0.127 0.000 0.850 4 V CB 1.537 33.497 31.823 0.228 0.000 0.992 4 V HN 1.064 nan 8.190 nan 0.000 0.426 5 S N 5.120 120.816 115.700 -0.006 0.000 2.575 5 S HA 0.913 5.383 4.470 0.000 0.000 0.278 5 S C -1.033 173.487 174.600 -0.133 0.000 1.139 5 S CA -0.699 57.400 58.200 -0.168 0.000 0.954 5 S CB 1.892 65.000 63.200 -0.154 0.000 1.054 5 S HN 0.830 nan 8.310 nan 0.000 0.483 6 F N -0.305 119.496 119.950 -0.249 0.000 2.664 6 F HA 0.895 5.422 4.527 0.000 0.000 0.317 6 F C -1.040 174.536 175.800 -0.372 0.000 1.108 6 F CA -1.135 56.640 58.000 -0.375 0.000 0.957 6 F CB 1.387 40.047 39.000 -0.565 0.000 1.365 6 F HN 0.659 nan 8.300 nan 0.000 0.475 7 N N 0.742 119.354 118.700 -0.147 0.000 2.599 7 N HA 0.404 5.144 4.740 0.000 0.000 0.283 7 N C -2.370 173.026 175.510 -0.190 0.000 1.160 7 N CA -0.367 52.617 53.050 -0.110 0.000 0.869 7 N CB 0.798 39.228 38.487 -0.095 0.000 1.448 7 N HN 0.595 nan 8.380 nan 0.000 0.535 8 F N 2.438 122.452 119.950 0.107 0.000 2.371 8 F HA 0.424 4.952 4.527 0.000 0.000 0.363 8 F C 1.496 177.196 175.800 -0.166 0.000 1.122 8 F CA -0.706 57.255 58.000 -0.065 0.000 1.129 8 F CB 1.175 40.130 39.000 -0.076 0.000 1.173 8 F HN 0.468 nan 8.300 nan 0.000 0.489 9 N N 0.963 119.642 118.700 -0.035 0.000 2.392 9 N HA -0.001 4.740 4.740 0.000 0.000 0.177 9 N C 0.146 175.573 175.510 -0.139 0.000 1.066 9 N CA 0.463 53.483 53.050 -0.050 0.000 0.895 9 N CB 0.425 38.896 38.487 -0.027 0.000 0.988 9 N HN 0.599 nan 8.380 nan 0.000 0.457 10 S N -1.026 114.504 115.700 -0.283 0.000 2.661 10 S HA 0.659 5.129 4.470 0.000 0.000 0.268 10 S C -1.418 172.871 174.600 -0.518 0.000 1.162 10 S CA -0.905 57.096 58.200 -0.332 0.000 0.817 10 S CB 1.141 64.305 63.200 -0.061 0.000 1.141 10 S HN -0.071 nan 8.310 nan 0.000 0.477 11 F N 0.872 120.930 119.950 0.179 0.000 2.631 11 F HA 0.874 5.401 4.527 0.000 0.000 0.328 11 F C 0.241 176.139 175.800 0.163 0.000 1.067 11 F CA -0.293 57.817 58.000 0.184 0.000 0.969 11 F CB 2.337 41.420 39.000 0.139 0.000 1.332 11 F HN 0.959 nan 8.300 nan 0.000 0.490 12 S N -1.532 114.407 115.700 0.399 0.000 2.543 12 S HA 0.279 4.749 4.470 0.000 0.000 0.271 12 S C -0.066 174.691 174.600 0.261 0.000 1.148 12 S CA -0.867 57.482 58.200 0.248 0.000 0.914 12 S CB 1.564 64.874 63.200 0.184 0.000 1.096 12 S HN 0.793 nan 8.310 nan 0.000 0.471 13 E N 2.031 122.287 120.200 0.092 0.000 2.204 13 E HA -0.064 4.286 4.350 0.000 0.000 0.195 13 E C 1.424 178.088 176.600 0.106 0.000 0.990 13 E CA 1.245 57.614 56.400 -0.053 0.000 0.821 13 E CB -0.600 28.963 29.700 -0.230 0.000 0.750 13 E HN 0.796 nan 8.360 nan 0.000 0.477 14 G N 1.345 110.211 108.800 0.110 0.000 2.985 14 G HA2 -0.136 3.824 3.960 0.000 0.000 0.209 14 G HA3 -0.136 3.824 3.960 0.000 0.000 0.209 14 G C 0.271 175.256 174.900 0.142 0.000 1.165 14 G CA -0.407 44.757 45.100 0.107 0.000 0.776 14 G HN 0.257 nan 8.290 nan 0.000 0.541 15 N N 1.396 120.218 118.700 0.205 0.000 2.406 15 N HA 0.124 4.865 4.740 0.000 0.000 0.265 15 N C -0.842 174.760 175.510 0.153 0.000 1.203 15 N CA -1.322 51.845 53.050 0.195 0.000 0.945 15 N CB 1.452 40.104 38.487 0.275 0.000 1.165 15 N HN -0.048 nan 8.380 nan 0.000 0.485 16 P HA -0.134 nan 4.420 nan 0.000 0.225 16 P C 0.500 177.783 177.300 -0.028 0.000 1.148 16 P CA 0.722 63.840 63.100 0.030 0.000 0.779 16 P CB 0.158 31.867 31.700 0.014 0.000 0.780 17 A N -0.537 122.293 122.820 0.016 0.000 2.235 17 A HA 0.131 4.451 4.320 0.000 0.000 0.208 17 A C 1.172 178.689 177.584 -0.111 0.000 1.172 17 A CA 0.313 52.324 52.037 -0.043 0.000 0.786 17 A CB -0.694 18.411 19.000 0.175 0.000 0.804 17 A HN 0.205 nan 8.150 nan 0.000 0.479 18 I N 0.163 120.645 120.570 -0.146 0.000 2.499 18 I HA 0.178 4.348 4.170 0.000 0.000 0.288 18 I C -1.039 174.787 176.117 -0.485 0.000 1.048 18 I CA -0.536 60.538 61.300 -0.376 0.000 1.062 18 I CB 1.999 39.655 38.000 -0.573 0.000 1.238 18 I HN 0.120 nan 8.210 nan 0.000 0.426 19 N N 5.835 124.275 118.700 -0.434 0.000 2.419 19 N HA 0.437 5.177 4.740 0.000 0.000 0.264 19 N C -1.316 173.951 175.510 -0.404 0.000 1.031 19 N CA -0.414 52.457 53.050 -0.298 0.000 0.951 19 N CB 0.956 39.332 38.487 -0.185 0.000 1.101 19 N HN 0.280 nan 8.380 nan 0.000 0.488 20 F N 1.589 121.505 119.950 -0.058 0.000 2.420 20 F HA 0.336 4.863 4.527 0.000 0.000 0.342 20 F C 0.521 176.290 175.800 -0.051 0.000 1.113 20 F CA -0.519 57.444 58.000 -0.061 0.000 1.059 20 F CB 1.261 40.226 39.000 -0.058 0.000 1.128 20 F HN 0.205 nan 8.300 nan 0.000 0.475 21 Q N 1.834 121.704 119.800 0.115 0.000 2.356 21 Q HA 0.615 4.955 4.340 0.000 0.000 0.270 21 Q C 0.319 176.336 176.000 0.029 0.000 1.058 21 Q CA -0.658 55.174 55.803 0.048 0.000 0.802 21 Q CB 2.576 31.319 28.738 0.008 0.000 1.303 21 Q HN 0.922 nan 8.270 nan 0.000 0.444 22 G N 2.357 111.161 108.800 0.005 0.000 2.539 22 G HA2 -0.275 3.685 3.960 0.000 0.000 0.256 22 G HA3 -0.275 3.685 3.960 0.000 0.000 0.256 22 G C -0.271 174.619 174.900 -0.016 0.000 1.233 22 G CA 0.007 45.096 45.100 -0.017 0.000 0.936 22 G HN 0.747 nan 8.290 nan 0.000 0.571 23 D N 0.812 121.194 120.400 -0.031 0.000 2.346 23 D HA 0.219 4.860 4.640 0.000 0.000 0.248 23 D C 1.281 177.563 176.300 -0.030 0.000 1.173 23 D CA 0.410 54.389 54.000 -0.035 0.000 0.878 23 D CB -0.167 40.608 40.800 -0.043 0.000 0.919 23 D HN 0.420 nan 8.370 nan 0.000 0.513 24 V N 0.460 120.370 119.914 -0.007 0.000 2.740 24 V HA 0.170 4.290 4.120 0.000 0.000 0.303 24 V C 0.882 176.934 176.094 -0.069 0.000 1.054 24 V CA 0.369 62.676 62.300 0.011 0.000 1.106 24 V CB 1.406 33.322 31.823 0.154 0.000 0.957 24 V HN 0.060 nan 8.190 nan 0.000 0.486 25 T N 3.288 117.796 114.554 -0.076 0.000 2.900 25 T HA 0.594 4.944 4.350 0.000 0.000 0.303 25 T C -1.248 173.391 174.700 -0.102 0.000 1.142 25 T CA -0.369 61.653 62.100 -0.131 0.000 1.007 25 T CB 1.761 70.582 68.868 -0.079 0.000 1.156 25 T HN 0.365 nan 8.240 nan 0.000 0.490 26 V N 5.015 124.853 119.914 -0.126 0.000 2.417 26 V HA 0.505 4.625 4.120 0.000 0.000 0.291 26 V C 0.171 176.264 176.094 -0.001 0.000 1.024 26 V CA -0.807 61.473 62.300 -0.033 0.000 0.861 26 V CB 1.305 33.111 31.823 -0.028 0.000 0.985 26 V HN 0.738 nan 8.190 nan 0.000 0.436 27 L N 3.375 124.621 121.223 0.039 0.000 2.439 27 L HA 0.271 4.611 4.340 0.000 0.000 0.261 27 L C 1.827 178.725 176.870 0.047 0.000 1.153 27 L CA -0.118 54.744 54.840 0.037 0.000 0.808 27 L CB 1.267 43.353 42.059 0.046 0.000 1.126 27 L HN 0.847 nan 8.230 nan 0.000 0.460 28 S N 0.025 115.745 115.700 0.034 0.000 2.469 28 S HA -0.165 4.305 4.470 0.000 0.000 0.238 28 S C 1.184 175.811 174.600 0.046 0.000 0.998 28 S CA 1.095 59.316 58.200 0.035 0.000 0.957 28 S CB -0.539 62.675 63.200 0.024 0.000 0.764 28 S HN 0.867 nan 8.310 nan 0.000 0.514 29 N N 1.189 119.921 118.700 0.053 0.000 2.383 29 N HA 0.190 4.930 4.740 0.000 0.000 0.192 29 N C 1.251 176.808 175.510 0.079 0.000 1.141 29 N CA 0.724 53.808 53.050 0.057 0.000 0.851 29 N CB -0.424 38.094 38.487 0.052 0.000 0.976 29 N HN 0.608 nan 8.380 nan 0.000 0.465 30 G N -0.119 108.742 108.800 0.103 0.000 2.199 30 G HA2 -0.296 3.664 3.960 0.000 0.000 0.254 30 G HA3 -0.296 3.664 3.960 0.000 0.000 0.254 30 G C -0.252 174.802 174.900 0.257 0.000 0.982 30 G CA -0.008 45.183 45.100 0.151 0.000 0.632 30 G HN 0.552 nan 8.290 nan 0.000 0.529 31 N N 0.047 118.872 118.700 0.208 0.000 2.508 31 N HA 0.494 5.234 4.740 0.000 0.000 0.264 31 N C 0.011 175.646 175.510 0.209 0.000 1.216 31 N CA -0.197 53.001 53.050 0.247 0.000 0.943 31 N CB 0.848 39.422 38.487 0.145 0.000 1.113 31 N HN 0.240 nan 8.380 nan 0.000 0.447 32 I N 1.440 122.099 120.570 0.148 0.000 2.353 32 I HA 0.090 4.260 4.170 0.000 0.000 0.293 32 I C 0.085 176.198 176.117 -0.006 0.000 0.992 32 I CA -0.309 60.985 61.300 -0.010 0.000 1.268 32 I CB 1.453 39.278 38.000 -0.292 0.000 1.387 32 I HN 0.433 nan 8.210 nan 0.000 0.478 33 Q N 6.263 126.066 119.800 0.004 0.000 2.368 33 Q HA 0.363 4.703 4.340 0.000 0.000 0.263 33 Q C -0.089 175.915 176.000 0.006 0.000 1.009 33 Q CA -0.537 55.275 55.803 0.016 0.000 0.818 33 Q CB 1.526 30.274 28.738 0.017 0.000 1.239 33 Q HN 0.744 nan 8.270 nan 0.000 0.464 34 L N 2.052 123.282 121.223 0.012 0.000 2.109 34 L HA 0.027 4.367 4.340 0.000 0.000 0.207 34 L C 1.165 178.022 176.870 -0.022 0.000 1.086 34 L CA 1.001 55.830 54.840 -0.018 0.000 0.760 34 L CB -0.238 41.782 42.059 -0.065 0.000 0.910 34 L HN 0.665 nan 8.230 nan 0.000 0.437 35 T N -3.235 111.333 114.554 0.023 0.000 2.945 35 T HA 0.247 4.597 4.350 0.000 0.000 0.286 35 T C -0.159 174.541 174.700 -0.000 0.000 1.025 35 T CA -0.785 61.319 62.100 0.007 0.000 1.039 35 T CB 2.051 70.949 68.868 0.051 0.000 1.068 35 T HN -0.065 nan 8.240 nan 0.000 0.497 36 N N 1.777 120.459 118.700 -0.030 0.000 2.439 36 N HA 0.109 4.849 4.740 0.000 0.000 0.249 36 N C 0.664 176.135 175.510 -0.064 0.000 1.003 36 N CA -0.615 52.411 53.050 -0.041 0.000 0.942 36 N CB 0.716 39.176 38.487 -0.046 0.000 1.115 36 N HN 0.447 nan 8.380 nan 0.000 0.505 37 L N 3.298 124.482 121.223 -0.064 0.000 2.261 37 L HA -0.066 4.274 4.340 0.000 0.000 0.216 37 L C 1.544 178.322 176.870 -0.155 0.000 1.114 37 L CA 1.140 55.911 54.840 -0.114 0.000 0.777 37 L CB -0.620 41.400 42.059 -0.065 0.000 0.910 37 L HN 0.599 nan 8.230 nan 0.000 0.440 38 N N -0.936 117.710 118.700 -0.090 0.000 2.236 38 N HA 0.047 4.787 4.740 0.000 0.000 0.196 38 N C 0.273 175.744 175.510 -0.065 0.000 1.114 38 N CA 0.155 53.166 53.050 -0.065 0.000 0.859 38 N CB 0.781 39.255 38.487 -0.021 0.000 0.982 38 N HN 0.328 nan 8.380 nan 0.000 0.493 39 K N 0.933 121.284 120.400 -0.082 0.000 2.182 39 K HA 0.369 4.690 4.320 0.000 0.000 0.262 39 K C -0.351 176.200 176.600 -0.081 0.000 0.957 39 K CA -0.539 55.709 56.287 -0.066 0.000 0.842 39 K CB 2.656 35.123 32.500 -0.055 0.000 1.099 39 K HN -0.265 nan 8.250 nan 0.000 0.438 40 V N 3.388 123.269 119.914 -0.055 0.000 2.715 40 V HA -0.038 4.082 4.120 0.000 0.000 0.299 40 V C 0.507 176.568 176.094 -0.054 0.000 1.054 40 V CA 0.063 62.332 62.300 -0.051 0.000 1.077 40 V CB 0.347 32.156 31.823 -0.024 0.000 0.972 40 V HN 0.950 nan 8.190 nan 0.000 0.484 41 N N 1.767 120.431 118.700 -0.059 0.000 2.714 41 N HA -0.177 4.563 4.740 0.000 0.000 0.252 41 N C 0.244 175.714 175.510 -0.067 0.000 1.014 41 N CA 0.467 53.482 53.050 -0.059 0.000 0.735 41 N CB -0.349 38.111 38.487 -0.045 0.000 0.924 41 N HN 0.706 nan 8.380 nan 0.000 0.540 42 S N 0.187 115.841 115.700 -0.076 0.000 2.562 42 S HA 0.412 4.882 4.470 0.000 0.000 0.281 42 S C 0.026 174.570 174.600 -0.093 0.000 1.333 42 S CA -0.233 57.921 58.200 -0.077 0.000 1.052 42 S CB 0.886 64.041 63.200 -0.074 0.000 0.884 42 S HN 0.187 nan 8.310 nan 0.000 0.506 43 V N 3.387 123.245 119.914 -0.093 0.000 2.711 43 V HA 0.731 4.851 4.120 0.000 0.000 0.304 43 V C 0.324 176.359 176.094 -0.098 0.000 1.097 43 V CA -0.391 61.838 62.300 -0.118 0.000 0.906 43 V CB 1.802 33.552 31.823 -0.122 0.000 1.015 43 V HN 1.046 nan 8.190 nan 0.000 0.427 44 G N 4.203 112.937 108.800 -0.111 0.000 2.662 44 G HA2 0.809 4.769 3.960 0.000 0.000 0.302 44 G HA3 0.809 4.769 3.960 0.000 0.000 0.302 44 G C -1.235 173.622 174.900 -0.071 0.000 1.389 44 G CA -0.765 44.294 45.100 -0.068 0.000 0.998 44 G HN 0.577 nan 8.290 nan 0.000 0.502 45 R N 0.348 120.833 120.500 -0.026 0.000 2.771 45 R HA 0.752 5.092 4.340 0.000 0.000 0.274 45 R C -1.810 174.493 176.300 0.005 0.000 0.987 45 R CA -0.943 55.159 56.100 0.003 0.000 0.908 45 R CB 2.874 33.185 30.300 0.018 0.000 1.213 45 R HN 0.416 nan 8.270 nan 0.000 0.468 46 V N 3.697 123.599 119.914 -0.020 0.000 2.709 46 V HA 0.599 4.719 4.120 0.000 0.000 0.308 46 V C -1.352 174.644 176.094 -0.163 0.000 1.062 46 V CA -0.688 61.509 62.300 -0.171 0.000 0.901 46 V CB 1.986 33.655 31.823 -0.257 0.000 1.003 46 V HN 0.545 nan 8.190 nan 0.000 0.425 47 L N 5.358 126.453 121.223 -0.214 0.000 2.388 47 L HA 0.512 4.852 4.340 0.000 0.000 0.264 47 L C -1.205 175.631 176.870 -0.057 0.000 0.998 47 L CA -0.978 53.779 54.840 -0.138 0.000 0.817 47 L CB 2.130 44.090 42.059 -0.166 0.000 1.338 47 L HN 0.702 nan 8.230 nan 0.000 0.414 48 Y N 1.607 121.897 120.300 -0.016 0.000 2.537 48 Y HA 0.175 4.725 4.550 0.000 0.000 0.339 48 Y C 1.102 176.908 175.900 -0.157 0.000 1.066 48 Y CA -0.060 57.952 58.100 -0.147 0.000 1.357 48 Y CB 1.391 39.680 38.460 -0.286 0.000 1.175 48 Y HN 0.725 nan 8.280 nan 0.000 0.525 49 A N 6.530 129.015 122.820 -0.560 0.000 1.986 49 A HA -0.207 4.113 4.320 0.000 0.000 0.220 49 A C 1.291 178.596 177.584 -0.465 0.000 1.171 49 A CA 1.401 53.166 52.037 -0.452 0.000 0.640 49 A CB -0.569 18.212 19.000 -0.365 0.000 0.811 49 A HN 0.821 nan 8.150 nan 0.000 0.451 50 M N 0.610 119.740 119.600 -0.783 0.000 2.180 50 M HA 0.352 4.832 4.480 0.000 0.000 0.358 50 M C -2.722 173.504 176.300 -0.124 0.000 1.233 50 M CA -2.299 52.754 55.300 -0.412 0.000 1.114 50 M CB 1.214 33.579 32.600 -0.393 0.000 1.594 50 M HN -0.115 nan 8.290 nan 0.000 0.467 51 P HA 0.123 nan 4.420 nan 0.000 0.271 51 P C -1.392 175.964 177.300 0.093 0.000 1.216 51 P CA -0.313 62.791 63.100 0.006 0.000 0.776 51 P CB 0.706 32.389 31.700 -0.029 0.000 0.881 52 V N 4.403 124.410 119.914 0.155 0.000 2.417 52 V HA 0.350 4.470 4.120 0.000 0.000 0.291 52 V C 0.562 176.758 176.094 0.171 0.000 1.024 52 V CA -0.671 61.766 62.300 0.228 0.000 0.861 52 V CB 1.386 33.448 31.823 0.399 0.000 0.985 52 V HN 0.433 nan 8.190 nan 0.000 0.436 53 R N 4.717 125.293 120.500 0.127 0.000 2.248 53 R HA 0.322 4.662 4.340 0.000 0.000 0.337 53 R C 1.028 177.417 176.300 0.148 0.000 1.085 53 R CA -0.228 55.907 56.100 0.059 0.000 0.934 53 R CB 0.356 30.662 30.300 0.010 0.000 1.034 53 R HN 0.887 nan 8.270 nan 0.000 0.465 54 I N 2.487 123.171 120.570 0.189 0.000 3.419 54 I HA 0.257 4.427 4.170 0.000 0.000 0.286 54 I C -0.080 176.294 176.117 0.429 0.000 1.268 54 I CA -0.342 61.167 61.300 0.349 0.000 1.414 54 I CB -0.035 38.220 38.000 0.424 0.000 1.074 54 I HN 0.400 nan 8.210 nan 0.000 0.457 55 W N 0.506 121.881 121.300 0.124 0.000 3.248 55 W HA 0.602 5.262 4.660 0.000 0.000 0.311 55 W C -1.729 174.836 176.519 0.078 0.000 1.258 55 W CA -1.228 56.179 57.345 0.103 0.000 1.191 55 W CB 0.720 30.238 29.460 0.098 0.000 1.389 55 W HN -0.220 nan 8.180 nan 0.000 0.561 56 S N 1.114 116.996 115.700 0.302 0.000 2.437 56 S HA 0.338 4.808 4.470 0.000 0.000 0.305 56 S C 1.050 175.796 174.600 0.245 0.000 1.109 56 S CA 0.231 58.500 58.200 0.114 0.000 1.099 56 S CB 1.409 64.674 63.200 0.108 0.000 1.004 56 S HN 0.544 nan 8.310 nan 0.000 0.475 57 S N 4.503 120.232 115.700 0.048 0.000 2.428 57 S HA 0.015 4.485 4.470 0.000 0.000 0.230 57 S C 1.885 176.571 174.600 0.143 0.000 1.014 57 S CA 0.605 58.914 58.200 0.182 0.000 0.957 57 S CB -0.492 62.725 63.200 0.029 0.000 0.784 57 S HN 0.861 nan 8.310 nan 0.000 0.499 58 A N 1.930 124.799 122.820 0.082 0.000 1.968 58 A HA 0.057 4.377 4.320 0.000 0.000 0.217 58 A C 2.431 180.063 177.584 0.080 0.000 1.169 58 A CA 1.740 53.817 52.037 0.067 0.000 0.638 58 A CB -0.947 18.076 19.000 0.039 0.000 0.812 58 A HN 0.736 nan 8.150 nan 0.000 0.446 59 T N -6.259 108.357 114.554 0.103 0.000 2.971 59 T HA 0.424 4.774 4.350 0.000 0.000 0.252 59 T C 1.465 176.236 174.700 0.118 0.000 1.022 59 T CA 1.116 63.273 62.100 0.096 0.000 0.980 59 T CB 0.383 69.303 68.868 0.086 0.000 1.044 59 T HN 1.660 nan 8.240 nan 0.000 0.501 60 G N 1.769 110.678 108.800 0.181 0.000 2.179 60 G HA2 -0.270 3.690 3.960 0.000 0.000 0.260 60 G HA3 -0.270 3.690 3.960 0.000 0.000 0.260 60 G C -0.060 174.942 174.900 0.171 0.000 0.977 60 G CA 0.062 45.270 45.100 0.181 0.000 0.641 60 G HN 0.702 nan 8.290 nan 0.000 0.533 61 N N -0.336 118.471 118.700 0.179 0.000 2.508 61 N HA 0.432 5.172 4.740 0.000 0.000 0.264 61 N C -0.190 175.465 175.510 0.242 0.000 1.216 61 N CA 0.075 53.223 53.050 0.163 0.000 0.943 61 N CB 1.360 39.926 38.487 0.132 0.000 1.113 61 N HN 0.105 nan 8.380 nan 0.000 0.447 62 V N 1.090 121.128 119.914 0.206 0.000 2.680 62 V HA 0.574 4.694 4.120 0.000 0.000 0.309 62 V C 0.080 176.327 176.094 0.254 0.000 1.052 62 V CA -0.875 61.591 62.300 0.277 0.000 0.908 62 V CB 1.616 33.576 31.823 0.227 0.000 1.001 62 V HN 0.768 nan 8.190 nan 0.000 0.431 63 A N 2.905 125.914 122.820 0.316 0.000 2.304 63 A HA 0.758 5.078 4.320 0.000 0.000 0.271 63 A C 0.285 178.065 177.584 0.326 0.000 1.091 63 A CA -0.184 52.023 52.037 0.284 0.000 0.812 63 A CB 0.629 19.815 19.000 0.310 0.000 1.056 63 A HN 0.754 nan 8.150 nan 0.000 0.489 64 S N -0.498 115.326 115.700 0.206 0.000 2.638 64 S HA 0.834 5.304 4.470 0.000 0.000 0.298 64 S C -0.892 173.804 174.600 0.159 0.000 1.111 64 S CA -0.246 58.026 58.200 0.119 0.000 1.027 64 S CB 0.956 64.145 63.200 -0.019 0.000 1.064 64 S HN 0.935 nan 8.310 nan 0.000 0.525 65 F N 0.432 120.424 119.950 0.069 0.000 2.641 65 F HA 0.807 5.334 4.527 0.000 0.000 0.308 65 F C -1.839 173.858 175.800 -0.171 0.000 1.105 65 F CA -1.495 56.394 58.000 -0.185 0.000 0.964 65 F CB 0.719 39.527 39.000 -0.320 0.000 1.294 65 F HN 0.385 nan 8.300 nan 0.000 0.442 66 L N 2.392 123.606 121.223 -0.016 0.000 2.356 66 L HA 0.854 5.195 4.340 0.000 0.000 0.277 66 L C -0.953 175.874 176.870 -0.072 0.000 0.996 66 L CA 0.061 54.898 54.840 -0.005 0.000 0.822 66 L CB 1.814 43.821 42.059 -0.086 0.000 1.256 66 L HN 1.044 nan 8.230 nan 0.000 0.413 67 T N 3.063 117.688 114.554 0.120 0.000 2.993 67 T HA 0.755 5.106 4.350 0.000 0.000 0.312 67 T C -1.243 173.568 174.700 0.185 0.000 1.115 67 T CA -0.276 61.923 62.100 0.165 0.000 1.027 67 T CB 1.117 70.226 68.868 0.403 0.000 1.116 67 T HN 0.695 nan 8.240 nan 0.000 0.464 68 S N 3.010 118.843 115.700 0.221 0.000 2.526 68 S HA 0.946 5.416 4.470 0.000 0.000 0.293 68 S C -1.412 173.404 174.600 0.360 0.000 1.092 68 S CA -0.663 57.598 58.200 0.102 0.000 0.980 68 S CB 0.922 64.142 63.200 0.034 0.000 1.048 68 S HN 0.696 nan 8.310 nan 0.000 0.483 69 F N -0.765 119.307 119.950 0.204 0.000 2.693 69 F HA 0.835 5.362 4.527 0.000 0.000 0.309 69 F C -0.661 175.166 175.800 0.044 0.000 1.129 69 F CA -1.082 57.039 58.000 0.201 0.000 0.948 69 F CB 0.957 40.075 39.000 0.197 0.000 1.315 69 F HN 0.475 nan 8.300 nan 0.000 0.447 70 S N 1.507 117.373 115.700 0.276 0.000 2.521 70 S HA 0.901 5.371 4.470 0.000 0.000 0.295 70 S C -1.232 173.436 174.600 0.114 0.000 1.098 70 S CA -0.557 57.674 58.200 0.052 0.000 0.999 70 S CB 1.837 65.034 63.200 -0.004 0.000 1.034 70 S HN 1.284 nan 8.310 nan 0.000 0.483 71 F N -0.588 119.369 119.950 0.012 0.000 2.675 71 F HA 0.892 5.419 4.527 0.000 0.000 0.324 71 F C -0.744 175.057 175.800 0.002 0.000 1.106 71 F CA -1.071 56.907 58.000 -0.036 0.000 0.970 71 F CB 1.292 40.223 39.000 -0.115 0.000 1.385 71 F HN 0.770 nan 8.300 nan 0.000 0.489 72 E N 1.646 122.078 120.200 0.386 0.000 2.321 72 E HA 0.495 4.845 4.350 0.000 0.000 0.278 72 E C -1.992 174.770 176.600 0.270 0.000 0.902 72 E CA -0.883 55.672 56.400 0.258 0.000 0.758 72 E CB 2.119 31.883 29.700 0.106 0.000 1.213 72 E HN 0.832 nan 8.360 nan 0.000 0.426 73 M N 3.749 123.491 119.600 0.238 0.000 2.253 73 M HA 0.396 4.876 4.480 0.000 0.000 0.314 73 M C -0.841 175.481 176.300 0.036 0.000 1.019 73 M CA -0.662 54.695 55.300 0.095 0.000 0.932 73 M CB 2.133 34.815 32.600 0.136 0.000 1.606 73 M HN 0.263 nan 8.290 nan 0.000 0.430 74 K N 2.148 122.534 120.400 -0.023 0.000 2.378 74 K HA 0.363 4.683 4.320 0.000 0.000 0.252 74 K C -1.183 175.402 176.600 -0.025 0.000 0.931 74 K CA -0.695 55.586 56.287 -0.010 0.000 0.794 74 K CB 1.679 34.181 32.500 0.003 0.000 1.181 74 K HN 0.514 nan 8.250 nan 0.000 0.425 75 D N 2.965 123.363 120.400 -0.003 0.000 2.363 75 D HA 0.245 4.885 4.640 0.000 0.000 0.240 75 D C 0.470 176.785 176.300 0.026 0.000 1.236 75 D CA 0.215 54.223 54.000 0.013 0.000 0.927 75 D CB 0.539 41.354 40.800 0.025 0.000 1.150 75 D HN 0.590 nan 8.370 nan 0.000 0.458 76 I N -4.315 116.290 120.570 0.057 0.000 3.093 76 I HA 0.446 4.616 4.170 0.000 0.000 0.308 76 I C -1.083 175.096 176.117 0.104 0.000 1.303 76 I CA -1.258 60.089 61.300 0.079 0.000 0.975 76 I CB 2.048 40.108 38.000 0.100 0.000 1.286 76 I HN -0.060 nan 8.210 nan 0.000 0.459 77 K N 1.579 122.028 120.400 0.082 0.000 2.218 77 K HA 0.363 4.683 4.320 0.000 0.000 0.276 77 K C -0.996 175.617 176.600 0.021 0.000 1.022 77 K CA -0.138 56.166 56.287 0.027 0.000 0.946 77 K CB 0.857 33.356 32.500 -0.001 0.000 1.000 77 K HN 0.602 nan 8.250 nan 0.000 0.468 78 D N 0.525 120.772 120.400 -0.255 0.000 2.540 78 D HA 0.084 4.725 4.640 0.000 0.000 0.229 78 D C -0.848 175.329 176.300 -0.206 0.000 1.250 78 D CA -0.180 53.698 54.000 -0.204 0.000 0.817 78 D CB 0.262 40.910 40.800 -0.253 0.000 1.060 78 D HN 0.363 nan 8.370 nan 0.000 0.508 79 Y N 1.501 121.807 120.300 0.010 0.000 2.357 79 Y HA 0.163 4.713 4.550 0.000 0.000 0.340 79 Y C 1.161 177.075 175.900 0.024 0.000 1.260 79 Y CA -0.485 57.622 58.100 0.012 0.000 1.425 79 Y CB 0.442 38.905 38.460 0.005 0.000 1.326 79 Y HN -0.117 nan 8.280 nan 0.000 0.580 80 D N 3.008 123.528 120.400 0.199 0.000 2.389 80 D HA 0.109 4.749 4.640 0.000 0.000 0.247 80 D C -2.464 173.930 176.300 0.156 0.000 1.128 80 D CA -1.302 52.797 54.000 0.165 0.000 0.884 80 D CB 0.833 41.748 40.800 0.192 0.000 1.194 80 D HN 0.216 nan 8.370 nan 0.000 0.441 81 P HA 0.225 nan 4.420 nan 0.000 0.267 81 P C -1.049 176.338 177.300 0.145 0.000 1.328 81 P CA 0.187 63.349 63.100 0.103 0.000 0.990 81 P CB 0.453 32.200 31.700 0.077 0.000 1.168 82 A N 2.792 125.686 122.820 0.123 0.000 2.602 82 A HA 0.449 4.769 4.320 0.000 0.000 0.290 82 A C 0.086 177.796 177.584 0.210 0.000 1.114 82 A CA -0.454 51.683 52.037 0.166 0.000 0.683 82 A CB 1.086 20.125 19.000 0.064 0.000 1.281 82 A HN 0.290 nan 8.150 nan 0.000 0.416 83 D N -0.403 120.144 120.400 0.245 0.000 2.417 83 D HA 0.399 5.039 4.640 0.000 0.000 0.207 83 D C 0.756 177.190 176.300 0.223 0.000 1.075 83 D CA 1.496 55.606 54.000 0.183 0.000 0.851 83 D CB 1.149 41.992 40.800 0.070 0.000 0.976 83 D HN 1.244 nan 8.370 nan 0.000 0.505 84 G N 0.710 109.702 108.800 0.320 0.000 2.353 84 G HA2 0.044 4.004 3.960 0.000 0.000 0.424 84 G HA3 0.044 4.004 3.960 0.000 0.000 0.424 84 G C -1.494 173.419 174.900 0.022 0.000 1.320 84 G CA -0.931 44.309 45.100 0.234 0.000 0.995 84 G HN 0.042 nan 8.290 nan 0.000 0.580 85 I N 0.252 120.846 120.570 0.040 0.000 2.646 85 I HA 0.735 4.905 4.170 0.000 0.000 0.299 85 I C -0.187 175.989 176.117 0.098 0.000 1.036 85 I CA -1.028 60.246 61.300 -0.043 0.000 1.074 85 I CB 2.240 40.114 38.000 -0.209 0.000 1.258 85 I HN 0.644 nan 8.210 nan 0.000 0.430 86 I N 4.841 125.453 120.570 0.071 0.000 2.533 86 I HA 0.382 4.552 4.170 0.000 0.000 0.290 86 I C -1.538 174.723 176.117 0.240 0.000 1.056 86 I CA -0.697 60.676 61.300 0.123 0.000 1.057 86 I CB 1.962 39.914 38.000 -0.080 0.000 1.240 86 I HN 0.484 nan 8.210 nan 0.000 0.423 87 F N 10.021 130.061 119.950 0.152 0.000 2.404 87 F HA 0.574 5.102 4.527 0.000 0.000 0.358 87 F C -1.175 174.656 175.800 0.051 0.000 1.120 87 F CA -0.783 57.130 58.000 -0.144 0.000 1.144 87 F CB 0.515 39.484 39.000 -0.052 0.000 1.133 87 F HN 0.315 nan 8.300 nan 0.000 0.495 88 F N 5.591 125.050 119.950 -0.817 0.000 2.640 88 F HA 0.863 5.390 4.527 0.000 0.000 0.324 88 F C -1.736 173.618 175.800 -0.743 0.000 1.077 88 F CA -2.373 55.245 58.000 -0.636 0.000 0.965 88 F CB 1.004 39.794 39.000 -0.350 0.000 1.351 88 F HN 0.232 nan 8.300 nan 0.000 0.487 89 I N 1.557 121.809 120.570 -0.529 0.000 2.533 89 I HA 0.824 4.994 4.170 0.000 0.000 0.290 89 I C -0.571 175.343 176.117 -0.338 0.000 1.056 89 I CA -0.962 59.879 61.300 -0.765 0.000 1.057 89 I CB 1.652 39.190 38.000 -0.770 0.000 1.240 89 I HN 1.069 nan 8.210 nan 0.000 0.423 90 A N 6.101 128.691 122.820 -0.384 0.000 2.581 90 A HA 0.849 5.169 4.320 0.000 0.000 0.290 90 A C -3.027 174.399 177.584 -0.265 0.000 1.119 90 A CA -1.518 50.397 52.037 -0.204 0.000 0.670 90 A CB 1.346 20.373 19.000 0.045 0.000 1.280 90 A HN 0.387 nan 8.150 nan 0.000 0.425 91 P HA 0.046 nan 4.420 nan 0.000 0.266 91 P C 0.577 177.788 177.300 -0.148 0.000 1.193 91 P CA 0.572 63.541 63.100 -0.220 0.000 0.770 91 P CB 0.375 31.946 31.700 -0.216 0.000 0.836 92 E N 2.101 122.229 120.200 -0.120 0.000 2.267 92 E HA -0.247 4.103 4.350 0.000 0.000 0.197 92 E C 0.590 177.142 176.600 -0.080 0.000 0.998 92 E CA 1.268 57.607 56.400 -0.100 0.000 0.830 92 E CB -0.524 29.127 29.700 -0.081 0.000 0.751 92 E HN 0.461 nan 8.360 nan 0.000 0.491 93 D N 1.040 121.402 120.400 -0.064 0.000 2.328 93 D HA -0.042 4.598 4.640 0.000 0.000 0.221 93 D C 0.271 176.551 176.300 -0.034 0.000 1.072 93 D CA -0.058 53.916 54.000 -0.043 0.000 0.850 93 D CB -0.189 40.594 40.800 -0.028 0.000 0.922 93 D HN -0.030 nan 8.370 nan 0.000 0.516 94 T N 0.761 115.292 114.554 -0.039 0.000 2.908 94 T HA 0.038 4.388 4.350 0.000 0.000 0.301 94 T C -0.219 174.479 174.700 -0.005 0.000 1.019 94 T CA 0.307 62.401 62.100 -0.010 0.000 1.152 94 T CB 0.415 69.300 68.868 0.028 0.000 0.966 94 T HN 0.077 nan 8.240 nan 0.000 0.540 95 Q N 3.240 123.033 119.800 -0.012 0.000 2.484 95 Q HA 0.444 4.785 4.340 0.000 0.000 0.285 95 Q C -0.057 175.912 176.000 -0.051 0.000 1.097 95 Q CA -0.881 54.907 55.803 -0.024 0.000 0.802 95 Q CB 1.880 30.605 28.738 -0.023 0.000 1.444 95 Q HN 0.710 nan 8.270 nan 0.000 0.429 96 I N 2.753 123.285 120.570 -0.063 0.000 2.683 96 I HA 0.003 4.173 4.170 0.000 0.000 0.286 96 I C -1.851 174.216 176.117 -0.082 0.000 1.175 96 I CA -1.205 60.036 61.300 -0.098 0.000 1.429 96 I CB 0.003 37.950 38.000 -0.088 0.000 1.371 96 I HN 0.171 nan 8.210 nan 0.000 0.569 97 P HA -0.013 nan 4.420 nan 0.000 0.264 97 P C -0.509 176.760 177.300 -0.051 0.000 1.183 97 P CA -0.093 62.965 63.100 -0.069 0.000 0.763 97 P CB 0.471 32.120 31.700 -0.084 0.000 0.807 98 A N 3.674 126.474 122.820 -0.033 0.000 2.540 98 A HA 0.406 4.726 4.320 0.000 0.000 0.239 98 A C 1.580 179.149 177.584 -0.024 0.000 1.061 98 A CA 0.532 52.554 52.037 -0.026 0.000 0.758 98 A CB -1.115 17.875 19.000 -0.016 0.000 0.991 98 A HN 0.912 nan 8.150 nan 0.000 0.502 99 G N 1.647 110.433 108.800 -0.024 0.000 2.187 99 G HA2 -0.216 3.744 3.960 0.000 0.000 0.261 99 G HA3 -0.216 3.744 3.960 0.000 0.000 0.261 99 G C 0.623 175.507 174.900 -0.025 0.000 1.000 99 G CA 0.875 45.962 45.100 -0.021 0.000 0.718 99 G HN 1.938 nan 8.290 nan 0.000 0.519 100 S N -0.388 115.289 115.700 -0.038 0.000 2.593 100 S HA 0.196 4.667 4.470 0.000 0.000 0.300 100 S C 1.826 176.403 174.600 -0.040 0.000 1.267 100 S CA 0.404 58.575 58.200 -0.048 0.000 1.065 100 S CB -0.064 63.091 63.200 -0.076 0.000 0.807 100 S HN 1.169 nan 8.310 nan 0.000 0.499 101 I N 2.978 123.531 120.570 -0.028 0.000 3.883 101 I HA 0.399 4.569 4.170 0.000 0.000 0.326 101 I C 1.300 177.398 176.117 -0.032 0.000 1.283 101 I CA -0.030 61.258 61.300 -0.020 0.000 1.161 101 I CB -1.108 36.894 38.000 0.003 0.000 1.012 101 I HN 0.855 nan 8.210 nan 0.000 0.421 102 G N 2.057 110.825 108.800 -0.053 0.000 2.622 102 G HA2 -0.211 3.749 3.960 0.000 0.000 0.307 102 G HA3 -0.211 3.749 3.960 0.000 0.000 0.307 102 G C 0.835 175.706 174.900 -0.047 0.000 1.226 102 G CA 0.679 45.734 45.100 -0.074 0.000 0.997 102 G HN 1.383 nan 8.290 nan 0.000 0.551 103 G N -0.993 107.776 108.800 -0.051 0.000 2.672 103 G HA2 0.086 4.046 3.960 0.000 0.000 0.324 103 G HA3 0.086 4.046 3.960 0.000 0.000 0.324 103 G C 2.015 176.928 174.900 0.021 0.000 1.286 103 G CA 2.427 47.508 45.100 -0.032 0.000 1.004 103 G HN 2.454 nan 8.290 nan 0.000 0.548 104 G N -0.471 108.408 108.800 0.132 0.000 2.535 104 G HA2 0.121 4.081 3.960 0.000 0.000 0.218 104 G HA3 0.121 4.081 3.960 0.000 0.000 0.218 104 G C 1.861 176.819 174.900 0.097 0.000 1.122 104 G CA 2.340 47.604 45.100 0.273 0.000 0.769 104 G HN 1.878 nan 8.290 nan 0.000 0.549 105 T N -1.181 113.377 114.554 0.006 0.000 3.072 105 T HA 0.110 4.460 4.350 0.000 0.000 0.266 105 T C 1.639 176.194 174.700 -0.241 0.000 1.127 105 T CA 0.581 62.570 62.100 -0.184 0.000 1.107 105 T CB -0.261 68.534 68.868 -0.122 0.000 0.910 105 T HN 0.461 nan 8.240 nan 0.000 0.513 106 L N 0.042 121.154 121.223 -0.186 0.000 4.555 106 L HA -0.261 4.079 4.340 0.000 0.000 0.431 106 L C 1.510 178.174 176.870 -0.344 0.000 1.136 106 L CA 0.521 55.214 54.840 -0.245 0.000 0.972 106 L CB -2.374 39.534 42.059 -0.250 0.000 1.999 106 L HN 0.699 nan 8.230 nan 0.000 0.900 107 G N -0.921 107.692 108.800 -0.311 0.000 2.148 107 G HA2 -0.291 3.669 3.960 0.000 0.000 0.254 107 G HA3 -0.291 3.669 3.960 0.000 0.000 0.254 107 G C 0.504 175.119 174.900 -0.475 0.000 0.981 107 G CA 0.730 45.629 45.100 -0.335 0.000 0.670 107 G HN 1.035 nan 8.290 nan 0.000 0.528 108 V N -2.477 117.075 119.914 -0.603 0.000 3.502 108 V HA 0.671 4.791 4.120 0.000 0.000 0.288 108 V C 0.827 176.571 176.094 -0.582 0.000 1.461 108 V CA 1.172 62.966 62.300 -0.843 0.000 1.029 108 V CB 0.288 31.168 31.823 -1.572 0.000 0.843 108 V HN 1.455 nan 8.190 nan 0.000 0.438 109 S N 0.869 116.359 115.700 -0.349 0.000 2.704 109 S HA 0.695 5.165 4.470 0.000 0.000 0.296 109 S C -0.715 173.828 174.600 -0.094 0.000 1.138 109 S CA -0.094 58.025 58.200 -0.135 0.000 0.875 109 S CB 2.197 65.348 63.200 -0.081 0.000 1.151 109 S HN 0.504 nan 8.310 nan 0.000 0.500 110 D N 0.135 120.518 120.400 -0.029 0.000 2.478 110 D HA 0.326 4.966 4.640 0.000 0.000 0.274 110 D C 1.167 177.488 176.300 0.035 0.000 1.234 110 D CA -0.365 53.633 54.000 -0.003 0.000 1.069 110 D CB -0.815 39.994 40.800 0.015 0.000 1.113 110 D HN 0.408 nan 8.370 nan 0.000 0.571 111 T N -0.875 113.716 114.554 0.062 0.000 2.759 111 T HA -0.120 4.230 4.350 0.000 0.000 0.269 111 T C 1.423 176.250 174.700 0.212 0.000 1.042 111 T CA 1.148 63.319 62.100 0.120 0.000 1.140 111 T CB -0.154 68.758 68.868 0.072 0.000 0.864 111 T HN 0.295 nan 8.240 nan 0.000 0.455 112 K N 0.342 120.835 120.400 0.155 0.000 2.504 112 K HA 0.136 4.456 4.320 0.000 0.000 0.195 112 K C 1.648 178.397 176.600 0.248 0.000 1.036 112 K CA 0.658 57.061 56.287 0.193 0.000 0.984 112 K CB -0.288 32.273 32.500 0.102 0.000 0.788 112 K HN 0.524 nan 8.250 nan 0.000 0.488 113 G N 0.511 109.376 108.800 0.109 0.000 2.141 113 G HA2 -0.254 3.706 3.960 0.000 0.000 0.242 113 G HA3 -0.254 3.706 3.960 0.000 0.000 0.242 113 G C 0.173 175.038 174.900 -0.058 0.000 0.982 113 G CA 0.234 45.219 45.100 -0.192 0.000 0.662 113 G HN 0.542 nan 8.290 nan 0.000 0.527 114 A N -0.526 122.305 122.820 0.019 0.000 2.306 114 A HA 1.048 5.368 4.320 0.000 0.000 0.330 114 A C 0.677 178.325 177.584 0.106 0.000 1.146 114 A CA 0.519 52.583 52.037 0.046 0.000 0.827 114 A CB 1.721 20.735 19.000 0.024 0.000 1.178 114 A HN 2.023 nan 8.150 nan 0.000 0.490 115 G N -0.752 108.151 108.800 0.173 0.000 2.495 115 G HA2 0.469 4.430 3.960 0.000 0.000 0.294 115 G HA3 0.469 4.430 3.960 0.000 0.000 0.294 115 G C -1.604 173.468 174.900 0.288 0.000 1.397 115 G CA -0.645 44.623 45.100 0.281 0.000 0.790 115 G HN 0.967 nan 8.290 nan 0.000 0.486 116 H N -0.134 119.070 119.070 0.222 0.000 2.690 116 H HA 0.617 5.173 4.556 0.000 0.000 0.280 116 H C -0.737 174.741 175.328 0.249 0.000 1.138 116 H CA -0.828 55.289 56.048 0.115 0.000 1.241 116 H CB 0.200 30.003 29.762 0.068 0.000 1.394 116 H HN 0.588 nan 8.280 nan 0.000 0.489 117 F N 1.831 121.855 119.950 0.124 0.000 2.878 117 F HA 0.456 4.983 4.527 0.000 0.000 0.322 117 F C -2.585 173.216 175.800 0.000 0.000 1.154 117 F CA -1.096 56.912 58.000 0.012 0.000 0.896 117 F CB 0.484 39.491 39.000 0.012 0.000 1.313 117 F HN 0.020 nan 8.300 nan 0.000 0.451 118 V N 1.259 121.197 119.914 0.038 0.000 2.638 118 V HA 0.966 5.086 4.120 0.000 0.000 0.306 118 V C -0.084 176.084 176.094 0.124 0.000 1.052 118 V CA 0.030 62.295 62.300 -0.057 0.000 0.885 118 V CB 1.271 33.051 31.823 -0.072 0.000 0.999 118 V HN 1.409 nan 8.190 nan 0.000 0.424 119 G N 2.438 111.330 108.800 0.153 0.000 2.623 119 G HA2 0.606 4.566 3.960 0.000 0.000 0.290 119 G HA3 0.606 4.566 3.960 0.000 0.000 0.290 119 G C -1.969 173.023 174.900 0.154 0.000 1.437 119 G CA -0.517 44.685 45.100 0.171 0.000 0.798 119 G HN 0.509 nan 8.290 nan 0.000 0.488 120 V N 1.337 121.366 119.914 0.192 0.000 2.334 120 V HA 0.424 4.544 4.120 0.000 0.000 0.281 120 V C 0.027 176.035 176.094 -0.143 0.000 1.016 120 V CA -0.667 61.681 62.300 0.081 0.000 0.832 120 V CB 0.786 32.778 31.823 0.281 0.000 0.999 120 V HN 0.906 nan 8.190 nan 0.000 0.439 121 E N 4.077 124.107 120.200 -0.284 0.000 2.242 121 E HA 0.637 4.987 4.350 0.000 0.000 0.275 121 E C -1.494 174.693 176.600 -0.688 0.000 1.002 121 E CA -0.694 55.514 56.400 -0.319 0.000 0.841 121 E CB 1.549 31.183 29.700 -0.111 0.000 1.109 121 E HN 0.428 nan 8.360 nan 0.000 0.394 122 F N 1.589 121.491 119.950 -0.080 0.000 2.453 122 F HA 0.225 4.752 4.527 0.000 0.000 0.358 122 F C -0.215 175.607 175.800 0.035 0.000 1.129 122 F CA -0.936 56.998 58.000 -0.110 0.000 1.200 122 F CB 1.007 39.854 39.000 -0.256 0.000 1.431 122 F HN 0.440 nan 8.300 nan 0.000 0.503 123 D N 1.505 121.906 120.400 0.002 0.000 2.277 123 D HA 0.131 4.771 4.640 0.000 0.000 0.249 123 D C 0.930 177.285 176.300 0.091 0.000 1.134 123 D CA 0.253 54.215 54.000 -0.064 0.000 0.863 123 D CB 1.560 42.068 40.800 -0.486 0.000 1.143 123 D HN 0.534 nan 8.370 nan 0.000 0.458 124 T N 0.981 115.659 114.554 0.208 0.000 3.132 124 T HA 0.170 4.521 4.350 0.000 0.000 0.274 124 T C -0.149 174.708 174.700 0.262 0.000 1.011 124 T CA -0.442 61.792 62.100 0.224 0.000 0.899 124 T CB -0.269 68.730 68.868 0.218 0.000 1.089 124 T HN 0.331 nan 8.240 nan 0.000 0.543 125 Y N 0.745 121.138 120.300 0.156 0.000 2.441 125 Y HA 0.574 5.124 4.550 0.000 0.000 0.334 125 Y C -0.806 175.210 175.900 0.192 0.000 1.061 125 Y CA -1.203 56.988 58.100 0.151 0.000 1.032 125 Y CB 2.264 40.800 38.460 0.126 0.000 1.266 125 Y HN 0.032 nan 8.280 nan 0.000 0.441 126 S N 4.651 120.111 115.700 -0.399 0.000 2.416 126 S HA 0.290 4.761 4.470 0.000 0.000 0.302 126 S C -0.978 173.633 174.600 0.018 0.000 1.120 126 S CA -0.410 57.723 58.200 -0.112 0.000 1.067 126 S CB -0.846 62.256 63.200 -0.165 0.000 1.057 126 S HN 0.653 nan 8.310 nan 0.000 0.518 127 N N 2.710 121.560 118.700 0.250 0.000 2.462 127 N HA 0.150 4.890 4.740 0.000 0.000 0.242 127 N C 1.147 176.701 175.510 0.073 0.000 1.010 127 N CA -0.268 52.914 53.050 0.221 0.000 0.939 127 N CB 1.406 40.066 38.487 0.288 0.000 1.127 127 N HN 0.597 nan 8.380 nan 0.000 0.509 128 S N 1.741 117.449 115.700 0.014 0.000 2.399 128 S HA -0.225 4.245 4.470 0.000 0.000 0.231 128 S C 1.544 176.106 174.600 -0.063 0.000 1.022 128 S CA 0.805 58.995 58.200 -0.015 0.000 0.983 128 S CB -0.215 62.975 63.200 -0.017 0.000 0.803 128 S HN 0.696 nan 8.310 nan 0.000 0.480 129 E N 0.514 120.601 120.200 -0.188 0.000 2.401 129 E HA -0.182 4.168 4.350 0.000 0.000 0.199 129 E C 0.210 176.650 176.600 -0.267 0.000 1.023 129 E CA 0.915 57.138 56.400 -0.296 0.000 0.859 129 E CB -0.465 28.947 29.700 -0.481 0.000 0.780 129 E HN 0.768 nan 8.360 nan 0.000 0.523 130 Y N 0.694 121.028 120.300 0.057 0.000 2.682 130 Y HA 0.297 4.847 4.550 0.000 0.000 0.251 130 Y C 0.059 175.986 175.900 0.045 0.000 1.172 130 Y CA -1.280 56.854 58.100 0.056 0.000 1.186 130 Y CB -0.108 38.400 38.460 0.079 0.000 1.216 130 Y HN -0.097 nan 8.280 nan 0.000 0.540 131 N N 1.184 119.961 118.700 0.130 0.000 2.721 131 N HA -0.200 4.540 4.740 0.000 0.000 0.249 131 N C -0.989 174.550 175.510 0.048 0.000 1.072 131 N CA 1.061 54.153 53.050 0.069 0.000 0.710 131 N CB -0.784 37.739 38.487 0.059 0.000 0.993 131 N HN 0.397 nan 8.380 nan 0.000 0.547 132 D N 0.926 121.365 120.400 0.066 0.000 2.399 132 D HA 0.183 4.824 4.640 0.000 0.000 0.241 132 D C -1.459 174.763 176.300 -0.129 0.000 1.133 132 D CA -0.524 53.464 54.000 -0.021 0.000 0.890 132 D CB 0.626 41.490 40.800 0.108 0.000 1.201 132 D HN 0.181 nan 8.370 nan 0.000 0.432 133 P HA 0.090 nan 4.420 nan 0.000 0.273 133 P C -1.937 175.287 177.300 -0.127 0.000 1.250 133 P CA -0.950 62.027 63.100 -0.205 0.000 0.793 133 P CB 0.221 31.765 31.700 -0.259 0.000 1.011 134 P HA -0.084 nan 4.420 nan 0.000 0.220 134 P C 0.718 178.012 177.300 -0.009 0.000 1.148 134 P CA 1.541 64.619 63.100 -0.037 0.000 0.803 134 P CB -0.063 31.621 31.700 -0.026 0.000 0.782 135 T N -3.553 111.022 114.554 0.036 0.000 2.927 135 T HA 0.344 4.694 4.350 0.000 0.000 0.286 135 T C -0.180 174.673 174.700 0.255 0.000 1.040 135 T CA -0.861 61.294 62.100 0.092 0.000 1.010 135 T CB 0.853 69.763 68.868 0.070 0.000 1.177 135 T HN -0.269 nan 8.240 nan 0.000 0.546 136 D N 2.030 122.563 120.400 0.222 0.000 2.474 136 D HA 0.217 4.857 4.640 0.000 0.000 0.232 136 D C 0.336 176.932 176.300 0.494 0.000 1.177 136 D CA 1.073 55.254 54.000 0.301 0.000 0.876 136 D CB 0.050 40.910 40.800 0.100 0.000 1.208 136 D HN 0.853 nan 8.370 nan 0.000 0.464 137 H N -2.833 116.492 119.070 0.424 0.000 2.987 137 H HA 0.436 4.992 4.556 0.000 0.000 0.316 137 H C -1.594 173.921 175.328 0.312 0.000 1.380 137 H CA -0.935 55.347 56.048 0.391 0.000 1.160 137 H CB -0.146 29.742 29.762 0.210 0.000 1.865 137 H HN 0.083 nan 8.280 nan 0.000 0.521 138 V N 0.740 120.758 119.914 0.174 0.000 2.483 138 V HA 0.704 4.824 4.120 0.000 0.000 0.295 138 V C 0.663 176.740 176.094 -0.028 0.000 1.035 138 V CA 0.160 62.355 62.300 -0.176 0.000 0.896 138 V CB 1.392 33.041 31.823 -0.290 0.000 0.986 138 V HN 1.033 nan 8.190 nan 0.000 0.447 139 G N 3.784 112.520 108.800 -0.108 0.000 2.619 139 G HA2 0.691 4.651 3.960 0.000 0.000 0.296 139 G HA3 0.691 4.651 3.960 0.000 0.000 0.296 139 G C -1.435 173.454 174.900 -0.018 0.000 1.334 139 G CA -0.607 44.506 45.100 0.021 0.000 0.934 139 G HN 0.396 nan 8.290 nan 0.000 0.476 140 I N 1.957 122.542 120.570 0.025 0.000 2.330 140 I HA 0.338 4.508 4.170 0.000 0.000 0.289 140 I C -0.941 175.191 176.117 0.024 0.000 1.001 140 I CA -0.864 60.458 61.300 0.035 0.000 1.193 140 I CB 1.255 39.283 38.000 0.047 0.000 1.345 140 I HN 0.299 nan 8.210 nan 0.000 0.461 141 D N 5.949 126.363 120.400 0.023 0.000 2.248 141 D HA 0.510 5.150 4.640 0.000 0.000 0.246 141 D C -0.455 175.736 176.300 -0.182 0.000 1.027 141 D CA -0.282 53.696 54.000 -0.037 0.000 0.853 141 D CB 3.026 43.874 40.800 0.080 0.000 1.243 141 D HN 0.065 nan 8.370 nan 0.000 0.462 142 V N 3.317 123.067 119.914 -0.273 0.000 2.398 142 V HA 0.208 4.328 4.120 0.000 0.000 0.282 142 V C 0.086 175.907 176.094 -0.454 0.000 1.014 142 V CA -0.877 61.224 62.300 -0.332 0.000 0.838 142 V CB 0.787 32.511 31.823 -0.165 0.000 1.018 142 V HN 0.558 nan 8.190 nan 0.000 0.432 143 N N 1.687 119.898 118.700 -0.815 0.000 2.708 143 N HA -0.185 4.555 4.740 0.000 0.000 0.251 143 N C 0.031 175.275 175.510 -0.444 0.000 1.123 143 N CA 1.644 54.298 53.050 -0.660 0.000 0.739 143 N CB -0.632 37.690 38.487 -0.275 0.000 1.113 143 N HN 0.842 nan 8.380 nan 0.000 0.561 144 S N -1.464 113.943 115.700 -0.488 0.000 2.558 144 S HA 0.390 4.861 4.470 0.000 0.000 0.277 144 S C 0.558 175.170 174.600 0.021 0.000 1.143 144 S CA -0.198 57.943 58.200 -0.099 0.000 0.865 144 S CB 1.204 64.354 63.200 -0.083 0.000 1.102 144 S HN 0.244 nan 8.310 nan 0.000 0.454 145 V N 0.133 120.052 119.914 0.009 0.000 3.573 145 V HA 0.346 4.466 4.120 0.000 0.000 0.270 145 V C 0.655 176.741 176.094 -0.014 0.000 1.221 145 V CA 0.817 63.093 62.300 -0.041 0.000 1.163 145 V CB -0.440 31.208 31.823 -0.292 0.000 0.847 145 V HN 0.772 nan 8.190 nan 0.000 0.468 146 D N 2.172 122.576 120.400 0.007 0.000 2.483 146 D HA 0.170 4.810 4.640 0.000 0.000 0.220 146 D C 0.178 176.503 176.300 0.041 0.000 1.173 146 D CA 0.251 54.295 54.000 0.073 0.000 0.964 146 D CB 0.488 41.339 40.800 0.084 0.000 1.046 146 D HN 0.407 nan 8.370 nan 0.000 0.517 147 S N 1.640 117.376 115.700 0.061 0.000 2.599 147 S HA -0.055 4.415 4.470 0.000 0.000 0.303 147 S C 1.828 176.443 174.600 0.024 0.000 1.267 147 S CA -0.581 57.647 58.200 0.047 0.000 1.055 147 S CB 1.509 64.760 63.200 0.085 0.000 0.790 147 S HN 0.354 nan 8.310 nan 0.000 0.500 148 V N 2.972 122.890 119.914 0.007 0.000 2.667 148 V HA 0.025 4.145 4.120 0.000 0.000 0.252 148 V C 0.960 177.063 176.094 0.015 0.000 1.065 148 V CA 1.511 63.812 62.300 0.002 0.000 1.083 148 V CB -0.498 31.319 31.823 -0.009 0.000 0.692 148 V HN 0.782 nan 8.190 nan 0.000 0.468 149 K N -0.434 119.982 120.400 0.027 0.000 2.589 149 K HA 0.429 4.749 4.320 0.000 0.000 0.265 149 K C -0.966 175.666 176.600 0.054 0.000 0.935 149 K CA -0.155 56.152 56.287 0.034 0.000 0.850 149 K CB 2.157 34.676 32.500 0.032 0.000 1.372 149 K HN 0.177 nan 8.250 nan 0.000 0.420 150 T N -1.229 113.359 114.554 0.058 0.000 2.883 150 T HA 0.701 5.051 4.350 0.000 0.000 0.296 150 T C -1.446 173.312 174.700 0.097 0.000 1.117 150 T CA -0.767 61.392 62.100 0.099 0.000 1.006 150 T CB 1.772 70.695 68.868 0.092 0.000 1.191 150 T HN 0.328 nan 8.240 nan 0.000 0.508 151 V N 1.556 121.558 119.914 0.147 0.000 2.808 151 V HA 0.638 4.759 4.120 0.000 0.000 0.308 151 V C -2.905 173.328 176.094 0.233 0.000 1.099 151 V CA -2.412 59.977 62.300 0.148 0.000 0.920 151 V CB 2.292 34.190 31.823 0.125 0.000 1.014 151 V HN 0.885 nan 8.190 nan 0.000 0.425 152 P HA 0.190 nan 4.420 nan 0.000 0.265 152 P C -1.557 175.960 177.300 0.362 0.000 1.193 152 P CA 0.570 63.817 63.100 0.244 0.000 0.765 152 P CB 0.223 32.015 31.700 0.153 0.000 0.823 153 W N 3.617 125.011 121.300 0.157 0.000 3.042 153 W HA 0.533 5.194 4.660 0.000 0.000 0.342 153 W C -1.788 174.817 176.519 0.143 0.000 1.240 153 W CA -0.525 56.913 57.345 0.155 0.000 1.166 153 W CB 1.423 30.999 29.460 0.193 0.000 1.469 153 W HN 0.159 nan 8.180 nan 0.000 0.579 154 N N 1.705 119.852 118.700 -0.923 0.000 2.430 154 N HA 0.351 5.091 4.740 0.000 0.000 0.290 154 N C -1.945 172.783 175.510 -1.304 0.000 1.063 154 N CA -0.315 52.267 53.050 -0.779 0.000 0.883 154 N CB 2.240 40.502 38.487 -0.375 0.000 1.465 154 N HN 0.293 nan 8.380 nan 0.000 0.493 155 S N 2.993 118.144 115.700 -0.914 0.000 2.411 155 S HA 0.390 4.860 4.470 0.000 0.000 0.294 155 S C -0.648 173.790 174.600 -0.270 0.000 1.115 155 S CA -0.535 57.270 58.200 -0.658 0.000 1.071 155 S CB -0.122 62.934 63.200 -0.240 0.000 0.967 155 S HN 0.352 nan 8.310 nan 0.000 0.488 156 V N 5.501 125.301 119.914 -0.190 0.000 2.385 156 V HA 0.278 4.398 4.120 0.000 0.000 0.269 156 V C 0.808 176.886 176.094 -0.026 0.000 1.043 156 V CA -0.583 61.662 62.300 -0.091 0.000 0.906 156 V CB 1.185 32.964 31.823 -0.075 0.000 0.995 156 V HN 0.920 nan 8.190 nan 0.000 0.467 157 S N 4.509 120.198 115.700 -0.018 0.000 2.596 157 S HA 0.315 4.785 4.470 0.000 0.000 0.298 157 S C 1.431 176.035 174.600 0.007 0.000 1.255 157 S CA 0.855 59.057 58.200 0.002 0.000 1.083 157 S CB -0.296 62.904 63.200 0.000 0.000 0.837 157 S HN 1.810 nan 8.310 nan 0.000 0.499 158 G N 3.030 111.841 108.800 0.019 0.000 2.184 158 G HA2 -0.180 3.781 3.960 0.000 0.000 0.264 158 G HA3 -0.180 3.781 3.960 0.000 0.000 0.264 158 G C 0.237 175.146 174.900 0.014 0.000 0.975 158 G CA 0.164 45.275 45.100 0.018 0.000 0.642 158 G HN 1.469 nan 8.290 nan 0.000 0.536 159 A N 0.114 122.942 122.820 0.013 0.000 2.366 159 A HA 0.689 5.009 4.320 0.000 0.000 0.272 159 A C 0.555 178.126 177.584 -0.021 0.000 1.135 159 A CA 0.087 52.122 52.037 -0.002 0.000 0.804 159 A CB 1.089 20.085 19.000 -0.007 0.000 1.064 159 A HN 1.097 nan 8.150 nan 0.000 0.499 160 V N 3.771 123.658 119.914 -0.045 0.000 2.488 160 V HA 0.266 4.386 4.120 0.000 0.000 0.277 160 V C 0.133 176.120 176.094 -0.178 0.000 1.046 160 V CA -0.076 62.166 62.300 -0.095 0.000 0.986 160 V CB 0.977 32.764 31.823 -0.060 0.000 0.989 160 V HN 0.593 nan 8.190 nan 0.000 0.475 161 V N 5.797 125.473 119.914 -0.397 0.000 2.555 161 V HA 0.481 4.601 4.120 0.000 0.000 0.302 161 V C -0.055 175.724 176.094 -0.526 0.000 1.038 161 V CA -1.014 60.974 62.300 -0.519 0.000 0.887 161 V CB 1.918 33.199 31.823 -0.904 0.000 0.991 161 V HN 0.824 nan 8.190 nan 0.000 0.434 162 K N 2.894 123.103 120.400 -0.319 0.000 2.221 162 K HA 0.827 5.147 4.320 0.000 0.000 0.258 162 K C -1.399 175.022 176.600 -0.300 0.000 0.944 162 K CA -0.636 55.494 56.287 -0.263 0.000 0.823 162 K CB 2.335 34.747 32.500 -0.147 0.000 1.113 162 K HN 0.437 nan 8.250 nan 0.000 0.431 163 V N 1.742 121.392 119.914 -0.440 0.000 2.709 163 V HA 0.404 4.524 4.120 0.000 0.000 0.308 163 V C -0.722 175.088 176.094 -0.475 0.000 1.062 163 V CA -0.780 61.216 62.300 -0.508 0.000 0.901 163 V CB 2.263 33.561 31.823 -0.876 0.000 1.003 163 V HN 0.794 nan 8.190 nan 0.000 0.425 164 T N 3.550 117.967 114.554 -0.230 0.000 2.841 164 T HA 0.674 5.025 4.350 0.000 0.000 0.285 164 T C -0.734 173.954 174.700 -0.019 0.000 0.991 164 T CA -0.419 61.610 62.100 -0.118 0.000 0.966 164 T CB 1.719 70.550 68.868 -0.061 0.000 0.962 164 T HN 0.380 nan 8.240 nan 0.000 0.438 165 V N 4.612 124.567 119.914 0.068 0.000 2.604 165 V HA 0.604 4.724 4.120 0.000 0.000 0.305 165 V C -0.546 175.662 176.094 0.190 0.000 1.043 165 V CA -0.835 61.585 62.300 0.200 0.000 0.888 165 V CB 1.859 33.931 31.823 0.414 0.000 0.995 165 V HN 0.801 nan 8.190 nan 0.000 0.429 166 I N 4.356 124.986 120.570 0.100 0.000 2.466 166 I HA 0.412 4.582 4.170 0.000 0.000 0.289 166 I C -1.547 174.500 176.117 -0.117 0.000 1.026 166 I CA -0.724 60.563 61.300 -0.022 0.000 1.078 166 I CB 1.954 39.928 38.000 -0.043 0.000 1.249 166 I HN 0.628 nan 8.210 nan 0.000 0.429 167 Y N 5.448 125.430 120.300 -0.531 0.000 2.328 167 Y HA 0.367 4.917 4.550 0.000 0.000 0.333 167 Y C -0.649 175.039 175.900 -0.354 0.000 0.958 167 Y CA -0.947 56.810 58.100 -0.572 0.000 1.167 167 Y CB 1.236 38.986 38.460 -1.184 0.000 1.151 167 Y HN 0.525 nan 8.280 nan 0.000 0.470 168 D N 3.267 123.222 120.400 -0.743 0.000 2.396 168 D HA 0.154 4.794 4.640 0.000 0.000 0.225 168 D C 0.925 176.796 176.300 -0.715 0.000 1.121 168 D CA 0.205 53.890 54.000 -0.525 0.000 0.853 168 D CB 1.200 41.805 40.800 -0.325 0.000 1.043 168 D HN 0.583 nan 8.370 nan 0.000 0.500 169 S N 2.199 117.626 115.700 -0.454 0.000 2.370 169 S HA -0.248 4.222 4.470 0.000 0.000 0.226 169 S C 2.025 176.520 174.600 -0.175 0.000 1.033 169 S CA 1.274 59.330 58.200 -0.241 0.000 1.011 169 S CB -0.477 62.742 63.200 0.031 0.000 0.852 169 S HN 0.384 nan 8.310 nan 0.000 0.457 170 S N 1.884 117.497 115.700 -0.146 0.000 2.370 170 S HA -0.141 4.329 4.470 0.000 0.000 0.226 170 S C 2.055 176.587 174.600 -0.113 0.000 1.033 170 S CA 2.137 60.277 58.200 -0.099 0.000 1.011 170 S CB -1.066 62.086 63.200 -0.080 0.000 0.852 170 S HN 0.920 nan 8.310 nan 0.000 0.457 171 T N -1.955 112.501 114.554 -0.163 0.000 3.060 171 T HA 0.321 4.671 4.350 0.000 0.000 0.249 171 T C 0.516 175.121 174.700 -0.158 0.000 1.079 171 T CA 0.181 62.199 62.100 -0.137 0.000 1.013 171 T CB -0.355 68.436 68.868 -0.128 0.000 0.975 171 T HN 0.515 nan 8.240 nan 0.000 0.518 172 K N 0.948 121.191 120.400 -0.261 0.000 3.160 172 K HA -0.125 4.195 4.320 0.000 0.000 0.280 172 K C -0.629 175.860 176.600 -0.185 0.000 1.154 172 K CA 0.690 56.846 56.287 -0.219 0.000 0.822 172 K CB -2.434 30.065 32.500 -0.002 0.000 1.239 172 K HN 0.431 nan 8.250 nan 0.000 0.489 173 T N 1.314 115.667 114.554 -0.335 0.000 2.771 173 T HA 0.383 4.733 4.350 0.000 0.000 0.291 173 T C -0.350 174.289 174.700 -0.103 0.000 0.954 173 T CA -0.622 61.386 62.100 -0.153 0.000 1.045 173 T CB 1.011 69.802 68.868 -0.129 0.000 0.917 173 T HN 0.165 nan 8.240 nan 0.000 0.484 174 L N 4.211 125.512 121.223 0.130 0.000 2.264 174 L HA 0.561 4.901 4.340 0.000 0.000 0.287 174 L C 0.011 176.959 176.870 0.129 0.000 1.039 174 L CA 0.041 55.025 54.840 0.239 0.000 0.829 174 L CB 0.991 43.231 42.059 0.302 0.000 1.211 174 L HN 0.540 nan 8.230 nan 0.000 0.427 175 S N 4.063 119.818 115.700 0.090 0.000 2.437 175 S HA 0.800 5.270 4.470 0.000 0.000 0.305 175 S C -0.828 173.831 174.600 0.099 0.000 1.109 175 S CA -0.536 57.705 58.200 0.068 0.000 1.099 175 S CB 0.979 64.191 63.200 0.020 0.000 1.004 175 S HN 0.398 nan 8.310 nan 0.000 0.475 176 V N 3.558 123.529 119.914 0.095 0.000 2.555 176 V HA 0.864 4.984 4.120 0.000 0.000 0.302 176 V C -0.038 176.095 176.094 0.065 0.000 1.038 176 V CA -0.783 61.579 62.300 0.104 0.000 0.887 176 V CB 1.466 33.364 31.823 0.124 0.000 0.991 176 V HN 1.013 nan 8.190 nan 0.000 0.434 177 A N 4.237 127.086 122.820 0.047 0.000 2.332 177 A HA 0.831 5.151 4.320 0.000 0.000 0.300 177 A C -1.018 176.573 177.584 0.012 0.000 1.153 177 A CA -0.491 51.562 52.037 0.027 0.000 0.764 177 A CB 1.477 20.483 19.000 0.011 0.000 1.174 177 A HN 0.675 nan 8.150 nan 0.000 0.467 178 V N 2.411 122.345 119.914 0.033 0.000 2.384 178 V HA 0.472 4.592 4.120 0.000 0.000 0.287 178 V C 0.079 176.207 176.094 0.057 0.000 1.020 178 V CA -0.338 61.976 62.300 0.024 0.000 0.850 178 V CB 1.671 33.503 31.823 0.015 0.000 0.987 178 V HN 0.846 nan 8.190 nan 0.000 0.436 179 T N 5.190 119.752 114.554 0.013 0.000 2.781 179 T HA 0.313 4.663 4.350 0.000 0.000 0.305 179 T C 0.285 175.018 174.700 0.054 0.000 1.001 179 T CA -0.195 61.925 62.100 0.032 0.000 0.950 179 T CB -0.044 68.817 68.868 -0.013 0.000 0.955 179 T HN 0.671 nan 8.240 nan 0.000 0.471 180 N N 1.942 120.720 118.700 0.130 0.000 2.327 180 N HA 0.059 4.799 4.740 0.000 0.000 0.257 180 N C 0.892 176.431 175.510 0.048 0.000 1.281 180 N CA -0.811 52.318 53.050 0.132 0.000 0.942 180 N CB 0.665 39.252 38.487 0.167 0.000 1.199 180 N HN 0.506 nan 8.380 nan 0.000 0.532 181 D N 0.444 120.860 120.400 0.026 0.000 2.144 181 D HA -0.134 4.506 4.640 0.000 0.000 0.200 181 D C 1.228 177.533 176.300 0.008 0.000 0.978 181 D CA 1.088 55.090 54.000 0.004 0.000 0.833 181 D CB -0.241 40.556 40.800 -0.006 0.000 0.961 181 D HN 0.629 nan 8.370 nan 0.000 0.470 182 N N -0.698 118.009 118.700 0.013 0.000 2.609 182 N HA -0.056 4.684 4.740 0.000 0.000 0.190 182 N C 1.368 176.889 175.510 0.019 0.000 1.157 182 N CA 0.933 53.990 53.050 0.012 0.000 0.918 182 N CB 0.270 38.763 38.487 0.011 0.000 0.978 182 N HN 0.131 nan 8.380 nan 0.000 0.448 183 G N 0.278 109.092 108.800 0.024 0.000 2.299 183 G HA2 -0.265 3.695 3.960 0.000 0.000 0.237 183 G HA3 -0.265 3.695 3.960 0.000 0.000 0.237 183 G C -0.385 174.536 174.900 0.036 0.000 1.027 183 G CA 0.247 45.362 45.100 0.024 0.000 0.619 183 G HN 0.491 nan 8.290 nan 0.000 0.513 184 D N 1.473 121.903 120.400 0.049 0.000 2.382 184 D HA 0.465 5.105 4.640 0.000 0.000 0.240 184 D C 0.889 177.240 176.300 0.084 0.000 1.146 184 D CA 0.649 54.687 54.000 0.063 0.000 0.897 184 D CB 1.003 41.847 40.800 0.072 0.000 1.197 184 D HN 0.692 nan 8.370 nan 0.000 0.432 185 I N -2.131 118.487 120.570 0.079 0.000 2.525 185 I HA 0.492 4.662 4.170 0.000 0.000 0.301 185 I C -0.008 176.178 176.117 0.114 0.000 0.992 185 I CA -0.520 60.833 61.300 0.087 0.000 1.162 185 I CB 1.766 39.798 38.000 0.053 0.000 1.332 185 I HN -0.030 nan 8.210 nan 0.000 0.458 186 T N 3.174 117.808 114.554 0.133 0.000 2.841 186 T HA 0.698 5.048 4.350 0.000 0.000 0.285 186 T C -0.252 174.503 174.700 0.092 0.000 0.991 186 T CA -0.597 61.592 62.100 0.148 0.000 0.966 186 T CB 1.347 70.365 68.868 0.250 0.000 0.962 186 T HN 0.972 nan 8.240 nan 0.000 0.438 187 T N 0.899 115.501 114.554 0.079 0.000 2.907 187 T HA 0.857 5.207 4.350 0.000 0.000 0.292 187 T C -0.697 174.038 174.700 0.057 0.000 1.043 187 T CA -0.907 61.229 62.100 0.059 0.000 1.003 187 T CB 1.643 70.540 68.868 0.048 0.000 1.084 187 T HN 0.656 nan 8.240 nan 0.000 0.483 188 I N 0.828 121.429 120.570 0.051 0.000 2.722 188 I HA 0.676 4.846 4.170 0.000 0.000 0.292 188 I C -1.683 174.466 176.117 0.052 0.000 1.267 188 I CA -0.860 60.470 61.300 0.049 0.000 1.036 188 I CB 1.648 39.674 38.000 0.044 0.000 1.281 188 I HN 1.169 nan 8.210 nan 0.000 0.423 189 A N 5.429 128.278 122.820 0.047 0.000 2.475 189 A HA 0.872 5.192 4.320 0.000 0.000 0.301 189 A C -1.432 176.179 177.584 0.045 0.000 1.059 189 A CA -0.453 51.613 52.037 0.048 0.000 0.710 189 A CB 2.067 21.085 19.000 0.031 0.000 1.288 189 A HN 0.612 nan 8.150 nan 0.000 0.408 190 Q N 0.704 120.538 119.800 0.056 0.000 2.320 190 Q HA 0.501 4.841 4.340 0.000 0.000 0.272 190 Q C -1.890 174.146 176.000 0.061 0.000 1.023 190 Q CA -0.414 55.419 55.803 0.051 0.000 0.855 190 Q CB 2.035 30.804 28.738 0.053 0.000 1.367 190 Q HN 0.726 nan 8.270 nan 0.000 0.406 191 V N 3.908 123.845 119.914 0.039 0.000 2.479 191 V HA 0.441 4.561 4.120 0.000 0.000 0.281 191 V C -0.461 175.673 176.094 0.066 0.000 1.031 191 V CA -0.044 62.281 62.300 0.041 0.000 1.038 191 V CB 0.842 32.672 31.823 0.011 0.000 0.981 191 V HN 0.601 nan 8.190 nan 0.000 0.478 192 V N 4.185 124.177 119.914 0.130 0.000 2.569 192 V HA 0.312 4.432 4.120 0.000 0.000 0.301 192 V C -0.390 175.799 176.094 0.159 0.000 1.044 192 V CA -0.783 61.587 62.300 0.117 0.000 0.874 192 V CB 2.029 33.918 31.823 0.111 0.000 1.002 192 V HN 0.806 nan 8.190 nan 0.000 0.424 193 D N 4.316 124.755 120.400 0.066 0.000 2.435 193 D HA 0.258 4.898 4.640 0.000 0.000 0.230 193 D C 1.188 177.482 176.300 -0.010 0.000 1.215 193 D CA 0.002 54.026 54.000 0.040 0.000 0.947 193 D CB 0.977 41.760 40.800 -0.028 0.000 1.048 193 D HN 0.499 nan 8.370 nan 0.000 0.512 194 L N 2.926 124.159 121.223 0.016 0.000 2.127 194 L HA -0.178 4.163 4.340 0.000 0.000 0.211 194 L C 2.424 179.226 176.870 -0.113 0.000 1.089 194 L CA 0.979 55.791 54.840 -0.047 0.000 0.757 194 L CB -0.277 41.736 42.059 -0.076 0.000 0.899 194 L HN 0.348 nan 8.230 nan 0.000 0.434 195 K N 0.544 120.761 120.400 -0.305 0.000 2.097 195 K HA -0.161 4.160 4.320 0.000 0.000 0.206 195 K C 2.049 178.283 176.600 -0.610 0.000 1.049 195 K CA 1.346 57.093 56.287 -0.900 0.000 0.933 195 K CB -0.002 31.968 32.500 -0.884 0.000 0.717 195 K HN 0.282 nan 8.250 nan 0.000 0.442 196 A N 0.551 123.192 122.820 -0.298 0.000 2.021 196 A HA 0.005 4.325 4.320 0.000 0.000 0.216 196 A C 1.579 179.121 177.584 -0.070 0.000 1.163 196 A CA 0.763 52.696 52.037 -0.173 0.000 0.676 196 A CB 0.058 18.983 19.000 -0.124 0.000 0.818 196 A HN 0.112 nan 8.150 nan 0.000 0.453 197 K N -0.945 119.433 120.400 -0.037 0.000 2.334 197 K HA 0.393 4.713 4.320 0.000 0.000 0.195 197 K C 0.078 176.776 176.600 0.163 0.000 1.045 197 K CA 0.315 56.619 56.287 0.028 0.000 1.004 197 K CB 0.169 32.663 32.500 -0.011 0.000 0.837 197 K HN 0.413 nan 8.250 nan 0.000 0.510 198 L N 1.816 123.139 121.223 0.167 0.000 2.333 198 L HA 0.412 4.752 4.340 0.000 0.000 0.263 198 L C -2.399 174.715 176.870 0.408 0.000 1.014 198 L CA -2.296 52.681 54.840 0.228 0.000 0.820 198 L CB 2.426 44.544 42.059 0.098 0.000 1.352 198 L HN -0.151 nan 8.230 nan 0.000 0.421 199 P HA 0.132 nan 4.420 nan 0.000 0.274 199 P C -0.266 177.097 177.300 0.105 0.000 1.256 199 P CA -0.307 62.941 63.100 0.246 0.000 0.795 199 P CB 0.875 32.615 31.700 0.066 0.000 1.038 200 E N 0.038 119.974 120.200 -0.441 0.000 2.118 200 E HA -0.145 4.205 4.350 0.000 0.000 0.195 200 E C 0.404 176.772 176.600 -0.387 0.000 0.992 200 E CA 1.176 56.969 56.400 -1.011 0.000 0.804 200 E CB -0.099 28.941 29.700 -1.100 0.000 0.741 200 E HN 0.361 nan 8.360 nan 0.000 0.458 201 R N 0.767 121.136 120.500 -0.218 0.000 2.295 201 R HA 0.325 4.665 4.340 0.000 0.000 0.324 201 R C -0.521 175.724 176.300 -0.091 0.000 0.968 201 R CA -0.438 55.593 56.100 -0.115 0.000 0.837 201 R CB 1.760 31.998 30.300 -0.102 0.000 1.133 201 R HN -0.055 nan 8.270 nan 0.000 0.450 202 V N -1.122 118.750 119.914 -0.071 0.000 3.156 202 V HA 0.665 4.785 4.120 0.000 0.000 0.311 202 V C -0.878 175.132 176.094 -0.139 0.000 1.208 202 V CA -1.112 61.096 62.300 -0.154 0.000 1.063 202 V CB 2.488 34.150 31.823 -0.268 0.000 1.098 202 V HN 0.592 nan 8.190 nan 0.000 0.452 203 K N 0.609 120.849 120.400 -0.267 0.000 2.427 203 K HA 0.675 4.995 4.320 0.000 0.000 0.252 203 K C -1.956 174.381 176.600 -0.439 0.000 0.931 203 K CA -0.325 55.847 56.287 -0.192 0.000 0.793 203 K CB 2.304 34.699 32.500 -0.174 0.000 1.211 203 K HN 0.595 nan 8.250 nan 0.000 0.426 204 F N 0.349 120.146 119.950 -0.255 0.000 2.425 204 F HA 0.691 5.218 4.527 0.000 0.000 0.331 204 F C 0.986 176.549 175.800 -0.395 0.000 1.085 204 F CA -0.011 57.769 58.000 -0.368 0.000 1.028 204 F CB 2.111 41.063 39.000 -0.081 0.000 1.177 204 F HN 0.674 nan 8.300 nan 0.000 0.487 205 G N 0.821 109.162 108.800 -0.766 0.000 2.427 205 G HA2 0.552 4.512 3.960 0.000 0.000 0.306 205 G HA3 0.552 4.512 3.960 0.000 0.000 0.306 205 G C -2.249 172.032 174.900 -1.031 0.000 1.280 205 G CA -0.771 43.829 45.100 -0.833 0.000 0.837 205 G HN 0.290 nan 8.290 nan 0.000 0.482 206 F N -0.091 119.736 119.950 -0.205 0.000 2.576 206 F HA 0.832 5.359 4.527 0.000 0.000 0.313 206 F C 0.438 176.281 175.800 0.072 0.000 1.078 206 F CA -0.754 57.215 58.000 -0.052 0.000 0.921 206 F CB 2.745 41.561 39.000 -0.307 0.000 1.232 206 F HN 0.536 nan 8.300 nan 0.000 0.459 207 S N 1.136 116.909 115.700 0.121 0.000 2.546 207 S HA 0.942 5.412 4.470 0.000 0.000 0.274 207 S C -1.421 173.058 174.600 -0.202 0.000 1.121 207 S CA -0.299 57.822 58.200 -0.133 0.000 0.887 207 S CB 1.542 64.459 63.200 -0.471 0.000 1.094 207 S HN 1.051 nan 8.310 nan 0.000 0.474 208 A N 1.871 124.527 122.820 -0.274 0.000 2.587 208 A HA 0.948 5.268 4.320 0.000 0.000 0.293 208 A C -0.628 176.708 177.584 -0.414 0.000 1.087 208 A CA -0.315 51.450 52.037 -0.452 0.000 0.692 208 A CB 1.456 20.057 19.000 -0.664 0.000 1.291 208 A HN 1.750 nan 8.150 nan 0.000 0.407 209 S N -0.699 114.732 115.700 -0.448 0.000 2.615 209 S HA 0.928 5.398 4.470 0.000 0.000 0.269 209 S C -0.246 174.273 174.600 -0.135 0.000 1.161 209 S CA -0.139 57.915 58.200 -0.244 0.000 0.817 209 S CB 1.100 64.189 63.200 -0.186 0.000 1.131 209 S HN 2.374 nan 8.310 nan 0.000 0.467 210 G N 0.011 108.764 108.800 -0.079 0.000 2.727 210 G HA2 0.765 4.725 3.960 0.000 0.000 0.289 210 G HA3 0.765 4.725 3.960 0.000 0.000 0.289 210 G C -0.581 174.276 174.900 -0.072 0.000 1.418 210 G CA -0.137 44.937 45.100 -0.045 0.000 0.818 210 G HN 1.558 nan 8.290 nan 0.000 0.486 211 S N -1.283 114.369 115.700 -0.081 0.000 2.894 211 S HA 0.520 4.990 4.470 0.000 0.000 0.298 211 S C 1.383 175.947 174.600 -0.060 0.000 1.054 211 S CA -0.204 57.952 58.200 -0.073 0.000 0.903 211 S CB 0.828 63.974 63.200 -0.090 0.000 1.356 211 S HN 0.806 nan 8.310 nan 0.000 0.626 212 L N 0.347 121.554 121.223 -0.027 0.000 2.044 212 L HA 0.235 4.575 4.340 0.000 0.000 0.205 212 L C 2.067 178.993 176.870 0.093 0.000 1.075 212 L CA 1.889 56.739 54.840 0.016 0.000 0.747 212 L CB -0.944 41.131 42.059 0.026 0.000 0.903 212 L HN 0.896 nan 8.230 nan 0.000 0.435 213 G N -1.316 107.535 108.800 0.086 0.000 2.986 213 G HA2 0.161 4.122 3.960 0.000 0.000 0.213 213 G HA3 0.161 4.122 3.960 0.000 0.000 0.213 213 G C 0.600 175.603 174.900 0.171 0.000 1.156 213 G CA 0.380 45.587 45.100 0.178 0.000 0.763 213 G HN 0.463 nan 8.290 nan 0.000 0.547 214 G N 0.489 109.304 108.800 0.025 0.000 2.522 214 G HA2 0.636 4.596 3.960 0.000 0.000 0.318 214 G HA3 0.636 4.596 3.960 0.000 0.000 0.318 214 G C -0.531 174.346 174.900 -0.038 0.000 1.192 214 G CA -0.676 44.415 45.100 -0.015 0.000 0.988 214 G HN 0.238 nan 8.290 nan 0.000 0.480 215 R N 1.388 121.875 120.500 -0.022 0.000 2.707 215 R HA 0.644 4.984 4.340 0.000 0.000 0.272 215 R C -0.849 175.426 176.300 -0.041 0.000 1.011 215 R CA -0.924 55.112 56.100 -0.107 0.000 0.893 215 R CB 2.483 32.523 30.300 -0.433 0.000 1.233 215 R HN 0.766 nan 8.270 nan 0.000 0.464 216 Q N 1.076 120.828 119.800 -0.080 0.000 2.756 216 Q HA 0.400 4.740 4.340 0.000 0.000 0.295 216 Q C -1.323 174.520 176.000 -0.262 0.000 0.903 216 Q CA -0.950 54.758 55.803 -0.158 0.000 0.768 216 Q CB 1.146 29.762 28.738 -0.204 0.000 1.472 216 Q HN 0.491 nan 8.270 nan 0.000 0.416 217 I N 2.082 122.526 120.570 -0.211 0.000 2.396 217 I HA 0.224 4.394 4.170 0.000 0.000 0.289 217 I C -0.765 175.211 176.117 -0.236 0.000 1.056 217 I CA -0.343 60.871 61.300 -0.142 0.000 1.365 217 I CB 0.253 38.223 38.000 -0.049 0.000 1.407 217 I HN 0.513 nan 8.210 nan 0.000 0.509 218 H N 6.789 125.863 119.070 0.006 0.000 2.595 218 H HA 0.574 5.131 4.556 0.000 0.000 0.313 218 H C -0.811 174.514 175.328 -0.006 0.000 1.023 218 H CA -0.432 55.616 56.048 -0.000 0.000 1.218 218 H CB 1.000 30.739 29.762 -0.038 0.000 1.403 218 H HN 0.390 nan 8.280 nan 0.000 0.477 219 L N 4.047 125.343 121.223 0.121 0.000 2.365 219 L HA 0.453 4.793 4.340 0.000 0.000 0.273 219 L C -0.693 176.215 176.870 0.063 0.000 1.000 219 L CA -0.941 53.947 54.840 0.080 0.000 0.819 219 L CB 1.902 44.014 42.059 0.089 0.000 1.284 219 L HN 0.497 nan 8.230 nan 0.000 0.418 220 I N 2.690 123.243 120.570 -0.027 0.000 2.339 220 I HA 0.343 4.514 4.170 0.000 0.000 0.290 220 I C 0.784 176.997 176.117 0.161 0.000 0.994 220 I CA -0.112 61.124 61.300 -0.108 0.000 1.191 220 I CB 1.574 39.300 38.000 -0.457 0.000 1.343 220 I HN 0.713 nan 8.210 nan 0.000 0.458 221 R N 3.040 123.672 120.500 0.219 0.000 2.146 221 R HA 0.163 4.503 4.340 0.000 0.000 0.206 221 R C 0.276 176.756 176.300 0.300 0.000 1.049 221 R CA 0.375 56.636 56.100 0.268 0.000 1.029 221 R CB 0.339 30.724 30.300 0.141 0.000 0.949 221 R HN 0.769 nan 8.270 nan 0.000 0.471 222 S N -1.535 114.360 115.700 0.326 0.000 2.625 222 S HA 0.540 5.010 4.470 0.000 0.000 0.271 222 S C -2.100 172.854 174.600 0.591 0.000 1.161 222 S CA -0.962 57.424 58.200 0.311 0.000 0.820 222 S CB 2.137 65.447 63.200 0.184 0.000 1.137 222 S HN 0.260 nan 8.310 nan 0.000 0.470 223 W N 1.957 123.501 121.300 0.407 0.000 3.889 223 W HA 0.582 5.243 4.660 0.000 0.000 0.310 223 W C -1.380 175.440 176.519 0.503 0.000 1.167 223 W CA -0.346 57.329 57.345 0.551 0.000 1.299 223 W CB 1.192 31.102 29.460 0.750 0.000 1.214 223 W HN 1.199 nan 8.180 nan 0.000 0.451 224 S N 4.627 120.544 115.700 0.361 0.000 2.532 224 S HA 0.910 5.380 4.470 0.000 0.000 0.301 224 S C -1.415 173.038 174.600 -0.245 0.000 1.083 224 S CA -0.546 57.638 58.200 -0.026 0.000 1.025 224 S CB 2.704 65.905 63.200 0.002 0.000 1.056 224 S HN 0.683 nan 8.310 nan 0.000 0.494 225 F N 0.552 119.964 119.950 -0.897 0.000 2.628 225 F HA 0.655 5.182 4.527 0.000 0.000 0.309 225 F C -1.478 173.824 175.800 -0.831 0.000 1.108 225 F CA -0.072 57.336 58.000 -0.987 0.000 0.971 225 F CB 2.014 39.977 39.000 -1.728 0.000 1.279 225 F HN 0.740 nan 8.300 nan 0.000 0.441 226 T N 3.380 117.300 114.554 -1.057 0.000 3.143 226 T HA 0.525 4.875 4.350 0.000 0.000 0.312 226 T C -1.336 172.893 174.700 -0.786 0.000 0.986 226 T CA -0.782 60.911 62.100 -0.678 0.000 1.024 226 T CB 1.285 69.941 68.868 -0.353 0.000 1.030 226 T HN 0.714 nan 8.240 nan 0.000 0.448 227 S N 1.935 117.341 115.700 -0.491 0.000 2.513 227 S HA 0.874 5.344 4.470 0.000 0.000 0.299 227 S C -0.685 173.908 174.600 -0.011 0.000 1.087 227 S CA -0.731 57.358 58.200 -0.185 0.000 1.012 227 S CB 1.978 65.212 63.200 0.056 0.000 1.044 227 S HN 0.489 nan 8.310 nan 0.000 0.485 228 T N 2.900 117.478 114.554 0.040 0.000 2.928 228 T HA 0.526 4.876 4.350 0.000 0.000 0.296 228 T C -1.410 173.344 174.700 0.090 0.000 1.000 228 T CA -0.460 61.669 62.100 0.049 0.000 0.989 228 T CB 1.183 70.058 68.868 0.011 0.000 1.005 228 T HN 0.698 nan 8.240 nan 0.000 0.442 229 L N 4.865 126.146 121.223 0.097 0.000 2.298 229 L HA 0.622 4.962 4.340 0.000 0.000 0.284 229 L C -0.628 176.291 176.870 0.081 0.000 1.013 229 L CA -0.594 54.313 54.840 0.113 0.000 0.824 229 L CB 0.569 42.708 42.059 0.133 0.000 1.221 229 L HN 0.661 nan 8.230 nan 0.000 0.418 230 I N 4.622 125.237 120.570 0.075 0.000 2.587 230 I HA 0.094 4.265 4.170 0.000 0.000 0.284 230 I C 0.289 176.442 176.117 0.059 0.000 1.134 230 I CA 0.169 61.502 61.300 0.056 0.000 1.410 230 I CB 0.560 38.588 38.000 0.047 0.000 1.392 230 I HN 0.712 nan 8.210 nan 0.000 0.545 231 T N 2.263 116.845 114.554 0.048 0.000 2.743 231 T HA 0.647 4.997 4.350 0.000 0.000 0.292 231 T C -0.068 174.654 174.700 0.036 0.000 0.972 231 T CA -0.673 61.454 62.100 0.045 0.000 0.967 231 T CB 1.306 70.198 68.868 0.039 0.000 0.926 231 T HN 0.719 nan 8.240 nan 0.000 0.459 232 T N 0.000 114.577 114.554 0.038 0.000 3.816 232 T HA 0.000 4.350 4.350 0.000 0.000 0.228 232 T CA 0.000 62.119 62.100 0.031 0.000 1.349 232 T CB 0.000 68.886 68.868 0.030 0.000 0.612 232 T HN 0.000 nan 8.240 nan 0.000 0.658