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 1v6n_1_G 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 19.020 19.000 0.033 0.000 0.831 2 E N 0.981 121.206 120.200 0.041 0.000 2.044 2 E HA 0.522 4.872 4.350 -0.000 0.000 0.282 2 E C -0.871 175.762 176.600 0.056 0.000 1.031 2 E CA -0.045 56.383 56.400 0.047 0.000 0.824 2 E CB 0.563 30.294 29.700 0.050 0.000 1.076 2 E HN 0.516 nan 8.360 nan 0.000 0.395 3 T N 2.852 117.435 114.554 0.048 0.000 2.895 3 T HA 0.382 4.732 4.350 -0.000 0.000 0.283 3 T C -0.451 174.286 174.700 0.061 0.000 1.014 3 T CA -0.619 61.510 62.100 0.047 0.000 1.037 3 T CB 1.599 70.481 68.868 0.023 0.000 1.006 3 T HN 0.265 nan 8.240 nan 0.000 0.468 4 V N 2.938 122.897 119.914 0.076 0.000 2.467 4 V HA 0.336 4.456 4.120 -0.000 0.000 0.260 4 V C 0.088 176.233 176.094 0.086 0.000 0.963 4 V CA -0.924 61.438 62.300 0.103 0.000 0.856 4 V CB 0.405 32.313 31.823 0.142 0.000 1.087 4 V HN 1.024 nan 8.190 nan 0.000 0.467 5 S N 3.149 118.862 115.700 0.022 0.000 2.525 5 S HA 0.943 5.413 4.470 -0.000 0.000 0.290 5 S C -0.744 173.825 174.600 -0.052 0.000 1.152 5 S CA -0.545 57.599 58.200 -0.092 0.000 1.072 5 S CB 1.964 65.096 63.200 -0.113 0.000 1.027 5 S HN 0.764 nan 8.310 nan 0.000 0.500 6 F N -0.518 119.276 119.950 -0.261 0.000 2.645 6 F HA 0.839 5.366 4.527 -0.000 0.000 0.310 6 F C -1.220 174.267 175.800 -0.523 0.000 1.102 6 F CA -1.162 56.588 58.000 -0.417 0.000 0.952 6 F CB 1.301 39.960 39.000 -0.567 0.000 1.326 6 F HN 0.657 nan 8.300 nan 0.000 0.456 7 N N 0.824 119.329 118.700 -0.326 0.000 2.324 7 N HA 0.659 5.399 4.740 -0.000 0.000 0.285 7 N C -2.398 172.894 175.510 -0.364 0.000 1.076 7 N CA -0.522 52.341 53.050 -0.311 0.000 0.864 7 N CB 1.604 40.004 38.487 -0.145 0.000 1.632 7 N HN 0.576 nan 8.380 nan 0.000 0.478 8 F N 2.122 122.124 119.950 0.087 0.000 2.577 8 F HA 0.451 4.978 4.527 -0.000 0.000 0.344 8 F C 1.007 176.690 175.800 -0.194 0.000 1.145 8 F CA -0.977 56.952 58.000 -0.118 0.000 0.996 8 F CB 1.469 40.288 39.000 -0.303 0.000 1.248 8 F HN 0.494 nan 8.300 nan 0.000 0.447 9 N N 1.083 119.800 118.700 0.028 0.000 2.412 9 N HA -0.005 4.735 4.740 -0.000 0.000 0.184 9 N C -0.166 175.306 175.510 -0.062 0.000 1.101 9 N CA 0.474 53.527 53.050 0.004 0.000 0.881 9 N CB 0.515 39.017 38.487 0.024 0.000 0.969 9 N HN 0.578 nan 8.380 nan 0.000 0.459 10 S N -0.843 114.732 115.700 -0.209 0.000 2.580 10 S HA 0.497 4.967 4.470 -0.000 0.000 0.281 10 S C -1.218 173.148 174.600 -0.389 0.000 1.129 10 S CA -0.934 57.140 58.200 -0.210 0.000 0.862 10 S CB 0.395 63.585 63.200 -0.017 0.000 1.090 10 S HN -0.051 nan 8.310 nan 0.000 0.451 11 F N 1.406 121.392 119.950 0.060 0.000 2.509 11 F HA 0.891 5.418 4.527 -0.000 0.000 0.334 11 F C 0.835 176.655 175.800 0.034 0.000 1.060 11 F CA -0.252 57.746 58.000 -0.003 0.000 0.997 11 F CB 1.980 40.973 39.000 -0.012 0.000 1.271 11 F HN 0.968 nan 8.300 nan 0.000 0.488 12 S N -0.914 114.928 115.700 0.236 0.000 2.584 12 S HA 0.374 4.844 4.470 -0.000 0.000 0.280 12 S C -1.539 173.110 174.600 0.081 0.000 1.162 12 S CA -1.181 57.101 58.200 0.137 0.000 0.951 12 S CB 0.702 63.941 63.200 0.064 0.000 1.108 12 S HN 0.599 nan 8.310 nan 0.000 0.464 13 E N 1.636 121.847 120.200 0.020 0.000 2.652 13 E HA 0.374 4.724 4.350 -0.000 0.000 0.255 13 E C 1.369 177.857 176.600 -0.187 0.000 0.952 13 E CA 1.290 57.558 56.400 -0.220 0.000 0.947 13 E CB -0.069 29.513 29.700 -0.196 0.000 0.912 13 E HN 1.263 nan 8.360 nan 0.000 0.489 14 G N 3.818 112.462 108.800 -0.260 0.000 2.799 14 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.200 14 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.200 14 G C 0.247 175.081 174.900 -0.110 0.000 1.206 14 G CA -0.196 44.810 45.100 -0.157 0.000 0.827 14 G HN 0.679 nan 8.290 nan 0.000 0.511 15 N N 3.515 122.173 118.700 -0.070 0.000 2.276 15 N HA 0.136 4.876 4.740 -0.000 0.000 0.279 15 N C -0.549 174.926 175.510 -0.059 0.000 1.379 15 N CA -0.066 52.958 53.050 -0.043 0.000 0.886 15 N CB 0.807 39.269 38.487 -0.043 0.000 1.199 15 N HN 0.255 nan 8.380 nan 0.000 0.493 16 P HA -0.138 nan 4.420 nan 0.000 0.231 16 P C 0.168 177.402 177.300 -0.111 0.000 1.154 16 P CA 0.739 63.792 63.100 -0.079 0.000 0.762 16 P CB 0.075 31.735 31.700 -0.067 0.000 0.790 17 A N -0.435 122.321 122.820 -0.106 0.000 2.345 17 A HA 0.312 4.632 4.320 -0.000 0.000 0.225 17 A C 0.879 178.358 177.584 -0.174 0.000 1.243 17 A CA -0.084 51.822 52.037 -0.217 0.000 0.875 17 A CB -0.273 18.699 19.000 -0.047 0.000 0.929 17 A HN 0.179 nan 8.150 nan 0.000 0.502 18 I N 0.686 121.242 120.570 -0.024 0.000 2.560 18 I HA 0.148 4.318 4.170 -0.000 0.000 0.283 18 I C -0.953 175.337 176.117 0.288 0.000 1.115 18 I CA -0.425 60.963 61.300 0.147 0.000 1.066 18 I CB 1.616 39.764 38.000 0.247 0.000 1.221 18 I HN 0.152 nan 8.210 nan 0.000 0.450 19 N N 4.904 123.728 118.700 0.205 0.000 2.525 19 N HA 0.446 5.186 4.740 -0.000 0.000 0.271 19 N C -1.319 174.448 175.510 0.428 0.000 1.194 19 N CA -0.140 53.052 53.050 0.237 0.000 0.964 19 N CB 0.966 39.519 38.487 0.110 0.000 1.126 19 N HN 0.211 nan 8.380 nan 0.000 0.452 20 F N 1.039 120.976 119.950 -0.021 0.000 2.495 20 F HA 0.366 4.893 4.527 -0.000 0.000 0.327 20 F C 0.031 175.819 175.800 -0.021 0.000 1.103 20 F CA -0.641 57.343 58.000 -0.026 0.000 0.949 20 F CB 1.736 40.712 39.000 -0.038 0.000 1.142 20 F HN 0.239 nan 8.300 nan 0.000 0.457 21 Q N 1.481 121.348 119.800 0.111 0.000 2.292 21 Q HA 0.574 4.914 4.340 -0.000 0.000 0.270 21 Q C 0.266 176.275 176.000 0.014 0.000 1.024 21 Q CA -0.401 55.433 55.803 0.052 0.000 0.768 21 Q CB 2.480 31.232 28.738 0.023 0.000 1.250 21 Q HN 0.949 nan 8.270 nan 0.000 0.447 22 G N 2.501 111.312 108.800 0.018 0.000 2.498 22 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.251 22 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.251 22 G C -0.144 174.758 174.900 0.003 0.000 1.170 22 G CA -0.038 45.061 45.100 -0.003 0.000 0.944 22 G HN 0.713 nan 8.290 nan 0.000 0.567 23 D N 0.754 121.142 120.400 -0.019 0.000 2.358 23 D HA 0.165 4.805 4.640 -0.000 0.000 0.241 23 D C 1.108 177.394 176.300 -0.022 0.000 1.094 23 D CA 0.485 54.472 54.000 -0.022 0.000 0.907 23 D CB 0.081 40.856 40.800 -0.042 0.000 0.893 23 D HN 0.329 nan 8.370 nan 0.000 0.528 24 V N 1.021 120.925 119.914 -0.017 0.000 2.508 24 V HA 0.141 4.261 4.120 -0.000 0.000 0.281 24 V C 0.801 176.927 176.094 0.053 0.000 1.041 24 V CA 0.261 62.533 62.300 -0.047 0.000 1.016 24 V CB 1.310 33.034 31.823 -0.166 0.000 0.984 24 V HN 0.103 nan 8.190 nan 0.000 0.478 25 T N 4.442 119.009 114.554 0.021 0.000 2.907 25 T HA 0.723 5.073 4.350 -0.000 0.000 0.290 25 T C -1.169 173.573 174.700 0.070 0.000 1.066 25 T CA -0.522 61.627 62.100 0.082 0.000 1.012 25 T CB 1.967 70.856 68.868 0.035 0.000 1.184 25 T HN 0.308 nan 8.240 nan 0.000 0.522 26 V N 3.264 123.247 119.914 0.114 0.000 2.531 26 V HA 0.502 4.622 4.120 -0.000 0.000 0.301 26 V C 0.071 176.210 176.094 0.074 0.000 1.034 26 V CA -0.798 61.565 62.300 0.105 0.000 0.865 26 V CB 1.494 33.432 31.823 0.191 0.000 0.995 26 V HN 0.845 nan 8.190 nan 0.000 0.424 27 L N 2.815 124.075 121.223 0.060 0.000 2.479 27 L HA 0.272 4.612 4.340 -0.000 0.000 0.249 27 L C 1.880 178.785 176.870 0.059 0.000 1.178 27 L CA 0.189 55.059 54.840 0.049 0.000 0.811 27 L CB 1.410 43.493 42.059 0.040 0.000 1.187 27 L HN 0.872 nan 8.230 nan 0.000 0.480 28 S N -0.691 115.037 115.700 0.045 0.000 2.368 28 S HA -0.197 4.273 4.470 -0.000 0.000 0.224 28 S C 1.274 175.905 174.600 0.052 0.000 1.029 28 S CA 1.295 59.521 58.200 0.044 0.000 0.988 28 S CB -0.973 62.246 63.200 0.032 0.000 0.838 28 S HN 0.848 nan 8.310 nan 0.000 0.462 29 N N 1.506 120.238 118.700 0.054 0.000 2.635 29 N HA 0.108 4.848 4.740 -0.000 0.000 0.191 29 N C 1.108 176.666 175.510 0.080 0.000 1.155 29 N CA 0.363 53.448 53.050 0.058 0.000 0.927 29 N CB -0.528 37.993 38.487 0.056 0.000 0.976 29 N HN 0.622 nan 8.380 nan 0.000 0.448 30 G N 0.187 109.045 108.800 0.097 0.000 2.204 30 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.244 30 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.244 30 G C -0.976 174.061 174.900 0.228 0.000 1.062 30 G CA -0.251 44.934 45.100 0.142 0.000 0.798 30 G HN 0.601 nan 8.290 nan 0.000 0.496 31 N N -0.664 118.143 118.700 0.179 0.000 2.361 31 N HA 0.622 5.362 4.740 -0.000 0.000 0.302 31 N C 0.204 175.754 175.510 0.067 0.000 1.074 31 N CA -0.963 52.196 53.050 0.181 0.000 0.850 31 N CB 1.503 40.057 38.487 0.113 0.000 1.228 31 N HN 0.168 nan 8.380 nan 0.000 0.491 32 I N 1.480 122.001 120.570 -0.083 0.000 2.441 32 I HA 0.049 4.219 4.170 -0.000 0.000 0.287 32 I C 0.301 176.314 176.117 -0.173 0.000 1.049 32 I CA -0.033 61.115 61.300 -0.255 0.000 1.381 32 I CB 0.883 38.510 38.000 -0.621 0.000 1.409 32 I HN 0.428 nan 8.210 nan 0.000 0.523 33 Q N 6.328 126.051 119.800 -0.127 0.000 2.394 33 Q HA 0.326 4.665 4.340 -0.000 0.000 0.259 33 Q C 0.192 176.125 176.000 -0.110 0.000 1.021 33 Q CA -0.516 55.234 55.803 -0.088 0.000 0.805 33 Q CB 1.274 29.980 28.738 -0.054 0.000 1.226 33 Q HN 0.753 nan 8.270 nan 0.000 0.476 34 L N 2.245 123.410 121.223 -0.096 0.000 2.376 34 L HA 0.020 4.360 4.340 -0.000 0.000 0.219 34 L C 0.939 177.776 176.870 -0.055 0.000 1.133 34 L CA 0.866 55.652 54.840 -0.089 0.000 0.816 34 L CB -0.345 41.677 42.059 -0.061 0.000 0.933 34 L HN 0.663 nan 8.230 nan 0.000 0.449 35 T N -4.321 110.194 114.554 -0.066 0.000 2.887 35 T HA 0.336 4.686 4.350 -0.000 0.000 0.292 35 T C -0.590 174.037 174.700 -0.121 0.000 1.087 35 T CA -0.837 61.205 62.100 -0.097 0.000 1.009 35 T CB 2.519 71.304 68.868 -0.138 0.000 1.203 35 T HN -0.139 nan 8.240 nan 0.000 0.518 36 N N 0.671 119.301 118.700 -0.116 0.000 2.392 36 N HA 0.310 5.050 4.740 -0.000 0.000 0.283 36 N C 0.166 175.583 175.510 -0.154 0.000 1.003 36 N CA -0.724 52.259 53.050 -0.111 0.000 0.892 36 N CB 1.387 39.827 38.487 -0.078 0.000 1.193 36 N HN 0.528 nan 8.380 nan 0.000 0.487 37 L N 2.420 123.541 121.223 -0.170 0.000 2.610 37 L HA 0.172 4.512 4.340 -0.000 0.000 0.232 37 L C 0.791 177.521 176.870 -0.234 0.000 1.149 37 L CA 0.517 55.212 54.840 -0.242 0.000 0.872 37 L CB -0.434 41.485 42.059 -0.233 0.000 0.992 37 L HN 0.452 nan 8.230 nan 0.000 0.447 38 N N 1.228 119.842 118.700 -0.142 0.000 2.538 38 N HA 0.202 4.942 4.740 -0.000 0.000 0.291 38 N C -0.467 174.997 175.510 -0.077 0.000 1.323 38 N CA 0.044 53.037 53.050 -0.096 0.000 0.934 38 N CB 0.570 39.026 38.487 -0.053 0.000 1.255 38 N HN 0.327 nan 8.380 nan 0.000 0.509 39 K N 0.330 120.670 120.400 -0.100 0.000 2.553 39 K HA 0.263 4.582 4.320 -0.000 0.000 0.250 39 K C -0.731 175.829 176.600 -0.068 0.000 0.953 39 K CA -0.614 55.632 56.287 -0.068 0.000 0.800 39 K CB 2.858 35.322 32.500 -0.060 0.000 1.243 39 K HN -0.216 nan 8.250 nan 0.000 0.435 40 V N 3.990 123.882 119.914 -0.037 0.000 2.393 40 V HA -0.017 4.103 4.120 -0.000 0.000 0.257 40 V C 0.291 176.373 176.094 -0.021 0.000 1.040 40 V CA 0.300 62.587 62.300 -0.021 0.000 1.097 40 V CB -1.423 30.399 31.823 -0.000 0.000 1.101 40 V HN 0.931 nan 8.190 nan 0.000 0.479 41 N N 2.216 120.898 118.700 -0.030 0.000 2.792 41 N HA -0.152 4.588 4.740 -0.000 0.000 0.258 41 N C -0.002 175.488 175.510 -0.033 0.000 1.118 41 N CA 0.482 53.519 53.050 -0.021 0.000 0.672 41 N CB -0.374 38.111 38.487 -0.002 0.000 0.913 41 N HN 0.712 nan 8.380 nan 0.000 0.562 42 S N 0.750 116.419 115.700 -0.051 0.000 2.513 42 S HA 0.593 5.063 4.470 -0.000 0.000 0.276 42 S C 0.073 174.641 174.600 -0.053 0.000 1.254 42 S CA -0.411 57.755 58.200 -0.056 0.000 1.053 42 S CB 1.191 64.344 63.200 -0.077 0.000 0.958 42 S HN 0.215 nan 8.310 nan 0.000 0.491 43 V N 3.459 123.340 119.914 -0.056 0.000 2.715 43 V HA 0.900 5.020 4.120 -0.000 0.000 0.310 43 V C 0.571 176.622 176.094 -0.072 0.000 1.054 43 V CA -0.390 61.868 62.300 -0.070 0.000 0.928 43 V CB 1.992 33.765 31.823 -0.084 0.000 1.007 43 V HN 1.079 nan 8.190 nan 0.000 0.437 44 G N 3.342 112.088 108.800 -0.091 0.000 2.608 44 G HA2 0.593 4.553 3.960 -0.000 0.000 0.285 44 G HA3 0.593 4.553 3.960 -0.000 0.000 0.285 44 G C -1.206 173.617 174.900 -0.129 0.000 1.407 44 G CA -0.767 44.277 45.100 -0.094 0.000 1.276 44 G HN 0.547 nan 8.290 nan 0.000 0.587 45 R N 0.752 121.178 120.500 -0.122 0.000 2.711 45 R HA 0.796 5.136 4.340 -0.000 0.000 0.284 45 R C -1.360 174.879 176.300 -0.100 0.000 0.968 45 R CA -1.015 55.014 56.100 -0.119 0.000 0.924 45 R CB 3.043 33.268 30.300 -0.125 0.000 1.162 45 R HN 0.379 nan 8.270 nan 0.000 0.465 46 V N 4.625 124.497 119.914 -0.070 0.000 2.709 46 V HA 0.706 4.826 4.120 -0.000 0.000 0.308 46 V C -1.580 174.569 176.094 0.092 0.000 1.062 46 V CA -0.689 61.523 62.300 -0.146 0.000 0.901 46 V CB 1.815 33.396 31.823 -0.404 0.000 1.003 46 V HN 0.714 nan 8.190 nan 0.000 0.425 47 L N 3.900 125.208 121.223 0.141 0.000 2.549 47 L HA 0.598 4.938 4.340 -0.000 0.000 0.259 47 L C -1.025 176.019 176.870 0.291 0.000 0.934 47 L CA -1.044 53.948 54.840 0.254 0.000 0.865 47 L CB 1.457 43.599 42.059 0.138 0.000 1.352 47 L HN 0.662 nan 8.230 nan 0.000 0.410 48 Y N 2.393 122.851 120.300 0.264 0.000 2.996 48 Y HA 0.037 4.587 4.550 -0.000 0.000 0.347 48 Y C 1.435 177.342 175.900 0.012 0.000 1.276 48 Y CA 1.274 59.407 58.100 0.055 0.000 1.601 48 Y CB 1.268 39.620 38.460 -0.180 0.000 1.193 48 Y HN 0.877 nan 8.280 nan 0.000 0.582 49 A N 6.758 129.397 122.820 -0.301 0.000 1.873 49 A HA -0.148 4.172 4.320 -0.000 0.000 0.215 49 A C 1.354 178.795 177.584 -0.240 0.000 1.186 49 A CA 1.073 52.978 52.037 -0.219 0.000 0.616 49 A CB -0.378 18.501 19.000 -0.203 0.000 0.823 49 A HN 0.807 nan 8.150 nan 0.000 0.442 50 M N 1.763 121.087 119.600 -0.460 0.000 2.219 50 M HA 0.218 4.698 4.480 -0.000 0.000 0.353 50 M C -2.406 173.907 176.300 0.022 0.000 1.304 50 M CA -1.948 53.226 55.300 -0.210 0.000 1.115 50 M CB 1.041 33.510 32.600 -0.219 0.000 1.664 50 M HN 0.078 nan 8.290 nan 0.000 0.459 51 P HA 0.272 nan 4.420 nan 0.000 0.279 51 P C -1.427 175.938 177.300 0.108 0.000 1.252 51 P CA -0.455 62.684 63.100 0.065 0.000 0.811 51 P CB 1.228 32.929 31.700 0.001 0.000 1.035 52 V N 2.294 122.279 119.914 0.118 0.000 2.604 52 V HA 0.401 4.521 4.120 -0.000 0.000 0.305 52 V C 0.596 176.748 176.094 0.097 0.000 1.043 52 V CA -0.880 61.507 62.300 0.145 0.000 0.888 52 V CB 1.773 33.744 31.823 0.246 0.000 0.995 52 V HN 0.544 nan 8.190 nan 0.000 0.429 53 R N 4.163 124.708 120.500 0.075 0.000 2.210 53 R HA 0.422 4.762 4.340 -0.000 0.000 0.338 53 R C 0.820 177.178 176.300 0.097 0.000 1.062 53 R CA -0.220 55.893 56.100 0.022 0.000 0.902 53 R CB 0.578 30.868 30.300 -0.016 0.000 1.050 53 R HN 0.881 nan 8.270 nan 0.000 0.461 54 I N 2.714 123.355 120.570 0.118 0.000 2.927 54 I HA 0.324 4.494 4.170 -0.000 0.000 0.268 54 I C -0.058 176.254 176.117 0.326 0.000 1.153 54 I CA -0.417 61.033 61.300 0.251 0.000 1.459 54 I CB 0.195 38.368 38.000 0.288 0.000 1.149 54 I HN 0.465 nan 8.210 nan 0.000 0.443 55 W N 1.451 122.806 121.300 0.092 0.000 2.915 55 W HA 0.692 5.352 4.660 -0.000 0.000 0.337 55 W C -1.544 175.010 176.519 0.058 0.000 1.102 55 W CA -1.300 56.094 57.345 0.082 0.000 1.224 55 W CB 1.054 30.561 29.460 0.078 0.000 1.416 55 W HN -0.142 nan 8.180 nan 0.000 0.503 56 S N 2.014 117.836 115.700 0.204 0.000 2.640 56 S HA 0.246 4.716 4.470 -0.000 0.000 0.320 56 S C 1.166 175.858 174.600 0.153 0.000 1.097 56 S CA 0.155 58.346 58.200 -0.015 0.000 1.092 56 S CB 1.067 64.275 63.200 0.012 0.000 0.988 56 S HN 0.546 nan 8.310 nan 0.000 0.470 57 S N 5.031 120.748 115.700 0.030 0.000 2.380 57 S HA -0.209 4.261 4.470 -0.000 0.000 0.229 57 S C 2.116 176.813 174.600 0.162 0.000 1.043 57 S CA 1.394 59.756 58.200 0.269 0.000 1.038 57 S CB -0.972 62.318 63.200 0.149 0.000 0.872 57 S HN 0.992 nan 8.310 nan 0.000 0.456 58 A N 2.079 124.944 122.820 0.075 0.000 1.892 58 A HA -0.116 4.204 4.320 -0.000 0.000 0.218 58 A C 2.656 180.286 177.584 0.076 0.000 1.188 58 A CA 2.783 54.856 52.037 0.060 0.000 0.631 58 A CB -1.666 17.353 19.000 0.031 0.000 0.822 58 A HN 0.856 nan 8.150 nan 0.000 0.447 59 T N -5.096 109.512 114.554 0.090 0.000 2.983 59 T HA 0.389 4.739 4.350 -0.000 0.000 0.250 59 T C 1.478 176.245 174.700 0.112 0.000 1.037 59 T CA 1.327 63.480 62.100 0.089 0.000 1.142 59 T CB -0.144 68.773 68.868 0.082 0.000 0.876 59 T HN 1.896 nan 8.240 nan 0.000 0.455 60 G N 1.400 110.303 108.800 0.173 0.000 2.130 60 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.216 60 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.216 60 G C -0.302 174.692 174.900 0.157 0.000 0.999 60 G CA -0.124 45.081 45.100 0.175 0.000 0.686 60 G HN 0.704 nan 8.290 nan 0.000 0.515 61 N N -0.149 118.663 118.700 0.186 0.000 2.424 61 N HA 0.506 5.246 4.740 -0.000 0.000 0.271 61 N C -0.213 175.437 175.510 0.233 0.000 0.985 61 N CA -0.615 52.533 53.050 0.163 0.000 0.921 61 N CB 2.107 40.666 38.487 0.121 0.000 1.149 61 N HN 0.043 nan 8.380 nan 0.000 0.492 62 V N 1.799 121.845 119.914 0.219 0.000 2.472 62 V HA 0.551 4.671 4.120 -0.000 0.000 0.290 62 V C 0.331 176.580 176.094 0.258 0.000 1.037 62 V CA -0.706 61.771 62.300 0.295 0.000 0.908 62 V CB 1.375 33.362 31.823 0.273 0.000 0.985 62 V HN 0.695 nan 8.190 nan 0.000 0.454 63 A N 3.554 126.560 122.820 0.310 0.000 2.293 63 A HA 0.725 5.045 4.320 -0.000 0.000 0.302 63 A C 0.322 178.128 177.584 0.369 0.000 1.119 63 A CA -0.322 51.881 52.037 0.276 0.000 0.823 63 A CB 0.690 19.841 19.000 0.252 0.000 1.097 63 A HN 0.747 nan 8.150 nan 0.000 0.491 64 S N -0.056 115.782 115.700 0.230 0.000 2.616 64 S HA 0.720 5.190 4.470 -0.000 0.000 0.277 64 S C -0.686 174.047 174.600 0.222 0.000 1.234 64 S CA -0.127 58.174 58.200 0.168 0.000 1.028 64 S CB 0.492 63.686 63.200 -0.009 0.000 0.988 64 S HN 0.834 nan 8.310 nan 0.000 0.522 65 F N 0.692 120.701 119.950 0.098 0.000 2.608 65 F HA 0.798 5.325 4.527 -0.000 0.000 0.309 65 F C -1.627 174.043 175.800 -0.218 0.000 1.103 65 F CA -1.465 56.452 58.000 -0.139 0.000 0.954 65 F CB 0.794 39.661 39.000 -0.222 0.000 1.267 65 F HN 0.356 nan 8.300 nan 0.000 0.444 66 L N 2.698 123.816 121.223 -0.175 0.000 2.341 66 L HA 0.867 5.207 4.340 -0.000 0.000 0.278 66 L C -0.864 175.824 176.870 -0.303 0.000 1.005 66 L CA 0.040 54.753 54.840 -0.211 0.000 0.818 66 L CB 1.763 43.709 42.059 -0.188 0.000 1.259 66 L HN 1.013 nan 8.230 nan 0.000 0.418 67 T N 2.818 117.278 114.554 -0.156 0.000 2.982 67 T HA 0.754 5.104 4.350 -0.000 0.000 0.321 67 T C -1.495 173.207 174.700 0.004 0.000 1.229 67 T CA -0.106 61.944 62.100 -0.083 0.000 1.044 67 T CB 1.015 69.918 68.868 0.058 0.000 1.184 67 T HN 0.916 nan 8.240 nan 0.000 0.477 68 S N 3.303 119.058 115.700 0.091 0.000 2.541 68 S HA 0.938 5.408 4.470 -0.000 0.000 0.280 68 S C -1.100 173.660 174.600 0.265 0.000 1.112 68 S CA -0.812 57.366 58.200 -0.038 0.000 0.925 68 S CB 1.266 64.426 63.200 -0.067 0.000 1.067 68 S HN 0.823 nan 8.310 nan 0.000 0.479 69 F N -0.910 119.176 119.950 0.227 0.000 2.645 69 F HA 0.893 5.420 4.527 -0.000 0.000 0.310 69 F C -0.657 175.218 175.800 0.124 0.000 1.102 69 F CA -0.888 57.278 58.000 0.276 0.000 0.952 69 F CB 1.300 40.488 39.000 0.313 0.000 1.326 69 F HN 0.779 nan 8.300 nan 0.000 0.456 70 S N 1.522 117.419 115.700 0.328 0.000 2.536 70 S HA 0.908 5.378 4.470 -0.000 0.000 0.287 70 S C -1.311 173.359 174.600 0.116 0.000 1.101 70 S CA -0.567 57.679 58.200 0.076 0.000 0.950 70 S CB 1.793 65.000 63.200 0.012 0.000 1.056 70 S HN 1.286 nan 8.310 nan 0.000 0.481 71 F N -0.512 119.454 119.950 0.027 0.000 2.626 71 F HA 0.845 5.372 4.527 -0.000 0.000 0.311 71 F C -0.880 174.918 175.800 -0.003 0.000 1.088 71 F CA -1.014 56.966 58.000 -0.033 0.000 0.949 71 F CB 1.378 40.303 39.000 -0.126 0.000 1.322 71 F HN 0.775 nan 8.300 nan 0.000 0.461 72 E N 3.036 123.397 120.200 0.268 0.000 2.224 72 E HA 0.561 4.911 4.350 -0.000 0.000 0.265 72 E C -1.778 174.992 176.600 0.283 0.000 0.878 72 E CA -0.833 55.688 56.400 0.202 0.000 0.759 72 E CB 1.749 31.509 29.700 0.101 0.000 1.164 72 E HN 0.833 nan 8.360 nan 0.000 0.414 73 M N 3.618 123.400 119.600 0.303 0.000 2.456 73 M HA 0.438 4.918 4.480 -0.000 0.000 0.324 73 M C -0.697 175.706 176.300 0.172 0.000 1.124 73 M CA -0.791 54.669 55.300 0.268 0.000 0.959 73 M CB 2.258 35.053 32.600 0.326 0.000 1.692 73 M HN 0.369 nan 8.290 nan 0.000 0.444 74 K N 1.655 122.128 120.400 0.122 0.000 2.513 74 K HA 0.345 4.665 4.320 -0.000 0.000 0.251 74 K C -1.669 174.961 176.600 0.050 0.000 0.939 74 K CA -0.679 55.652 56.287 0.074 0.000 0.793 74 K CB 1.853 34.385 32.500 0.052 0.000 1.241 74 K HN 0.533 nan 8.250 nan 0.000 0.431 75 D N 2.799 123.225 120.400 0.044 0.000 2.368 75 D HA 0.323 4.963 4.640 -0.000 0.000 0.240 75 D C -0.028 176.289 176.300 0.029 0.000 1.169 75 D CA 0.360 54.381 54.000 0.035 0.000 0.906 75 D CB 0.553 41.372 40.800 0.031 0.000 1.187 75 D HN 0.504 nan 8.370 nan 0.000 0.435 76 I N -3.477 117.116 120.570 0.037 0.000 2.743 76 I HA 0.366 4.536 4.170 -0.000 0.000 0.292 76 I C -0.622 175.539 176.117 0.073 0.000 1.343 76 I CA -1.222 60.107 61.300 0.049 0.000 1.038 76 I CB 1.740 39.770 38.000 0.050 0.000 1.311 76 I HN -0.012 nan 8.210 nan 0.000 0.426 77 K N 2.786 123.217 120.400 0.053 0.000 2.344 77 K HA 0.137 4.457 4.320 -0.000 0.000 0.260 77 K C -0.546 176.102 176.600 0.079 0.000 0.988 77 K CA 0.373 56.676 56.287 0.027 0.000 0.909 77 K CB 0.456 32.957 32.500 0.002 0.000 0.968 77 K HN 0.676 nan 8.250 nan 0.000 0.505 78 D N -0.553 119.816 120.400 -0.050 0.000 2.503 78 D HA 0.103 4.743 4.640 -0.000 0.000 0.218 78 D C -0.698 175.461 176.300 -0.235 0.000 1.183 78 D CA -0.050 53.845 54.000 -0.175 0.000 0.827 78 D CB 0.263 40.894 40.800 -0.281 0.000 1.034 78 D HN 0.312 nan 8.370 nan 0.000 0.510 79 Y N 1.094 121.371 120.300 -0.038 0.000 2.408 79 Y HA 0.356 4.906 4.550 -0.000 0.000 0.324 79 Y C 0.695 176.558 175.900 -0.061 0.000 1.302 79 Y CA -0.761 57.307 58.100 -0.055 0.000 1.384 79 Y CB 0.757 39.178 38.460 -0.066 0.000 1.367 79 Y HN -0.187 nan 8.280 nan 0.000 0.525 80 D N 1.338 121.789 120.400 0.086 0.000 2.217 80 D HA 0.247 4.887 4.640 -0.000 0.000 0.243 80 D C -2.731 173.540 176.300 -0.049 0.000 1.054 80 D CA -1.742 52.252 54.000 -0.009 0.000 0.838 80 D CB 1.442 42.198 40.800 -0.074 0.000 1.162 80 D HN 0.117 nan 8.370 nan 0.000 0.472 81 P HA 0.227 nan 4.420 nan 0.000 0.261 81 P C -0.912 176.393 177.300 0.009 0.000 1.203 81 P CA 0.481 63.592 63.100 0.019 0.000 0.767 81 P CB 0.455 32.187 31.700 0.055 0.000 0.785 82 A N 3.549 126.385 122.820 0.027 0.000 2.522 82 A HA 0.247 4.567 4.320 -0.000 0.000 0.294 82 A C 0.020 177.673 177.584 0.115 0.000 1.001 82 A CA -0.583 51.483 52.037 0.049 0.000 0.642 82 A CB 0.318 19.188 19.000 -0.216 0.000 1.326 82 A HN 0.360 nan 8.150 nan 0.000 0.435 83 D N 0.027 120.515 120.400 0.146 0.000 2.301 83 D HA 0.397 5.037 4.640 -0.000 0.000 0.206 83 D C 1.046 177.410 176.300 0.106 0.000 0.979 83 D CA 1.936 56.039 54.000 0.171 0.000 0.874 83 D CB 0.807 41.718 40.800 0.186 0.000 0.968 83 D HN 1.547 nan 8.370 nan 0.000 0.510 84 G N 0.233 109.011 108.800 -0.037 0.000 2.346 84 G HA2 0.128 4.088 3.960 -0.000 0.000 0.294 84 G HA3 0.128 4.088 3.960 -0.000 0.000 0.294 84 G C -1.574 173.068 174.900 -0.431 0.000 1.294 84 G CA -0.913 44.054 45.100 -0.223 0.000 0.962 84 G HN 0.035 nan 8.290 nan 0.000 0.508 85 I N 0.408 120.758 120.570 -0.367 0.000 2.648 85 I HA 0.724 4.894 4.170 -0.000 0.000 0.304 85 I C -0.184 175.907 176.117 -0.045 0.000 1.009 85 I CA -1.020 60.085 61.300 -0.325 0.000 1.114 85 I CB 2.162 39.854 38.000 -0.513 0.000 1.293 85 I HN 0.595 nan 8.210 nan 0.000 0.449 86 I N 4.989 125.526 120.570 -0.056 0.000 2.497 86 I HA 0.316 4.486 4.170 -0.000 0.000 0.284 86 I C -1.288 174.848 176.117 0.031 0.000 1.060 86 I CA -0.637 60.679 61.300 0.027 0.000 1.071 86 I CB 1.283 39.216 38.000 -0.111 0.000 1.216 86 I HN 0.479 nan 8.210 nan 0.000 0.442 87 F N 10.318 130.237 119.950 -0.052 0.000 2.506 87 F HA 0.423 4.950 4.527 -0.000 0.000 0.371 87 F C -0.903 174.885 175.800 -0.020 0.000 1.078 87 F CA -0.069 57.677 58.000 -0.423 0.000 1.195 87 F CB 0.347 39.011 39.000 -0.560 0.000 1.099 87 F HN 0.386 nan 8.300 nan 0.000 0.548 88 F N 5.660 125.080 119.950 -0.884 0.000 2.691 88 F HA 0.863 5.390 4.527 -0.000 0.000 0.334 88 F C -1.745 173.690 175.800 -0.610 0.000 1.107 88 F CA -2.578 55.113 58.000 -0.516 0.000 0.991 88 F CB 0.831 39.661 39.000 -0.283 0.000 1.400 88 F HN 0.212 nan 8.300 nan 0.000 0.503 89 I N 1.186 121.379 120.570 -0.627 0.000 2.656 89 I HA 0.761 4.931 4.170 -0.000 0.000 0.292 89 I C -0.688 175.138 176.117 -0.484 0.000 1.144 89 I CA -0.911 59.870 61.300 -0.865 0.000 1.038 89 I CB 1.729 39.281 38.000 -0.747 0.000 1.244 89 I HN 1.068 nan 8.210 nan 0.000 0.420 90 A N 6.272 128.778 122.820 -0.524 0.000 2.567 90 A HA 0.928 5.247 4.320 -0.000 0.000 0.289 90 A C -3.006 174.444 177.584 -0.223 0.000 1.177 90 A CA -1.599 50.306 52.037 -0.219 0.000 0.694 90 A CB 1.465 20.477 19.000 0.020 0.000 1.292 90 A HN 0.375 nan 8.150 nan 0.000 0.425 91 P HA 0.136 nan 4.420 nan 0.000 0.270 91 P C 0.269 177.517 177.300 -0.088 0.000 1.223 91 P CA 0.140 63.172 63.100 -0.114 0.000 0.785 91 P CB 0.369 32.029 31.700 -0.065 0.000 0.923 92 E N 0.885 121.040 120.200 -0.075 0.000 2.515 92 E HA -0.164 4.186 4.350 -0.000 0.000 0.201 92 E C -0.145 176.437 176.600 -0.030 0.000 1.071 92 E CA 0.843 57.209 56.400 -0.058 0.000 0.880 92 E CB -0.617 29.051 29.700 -0.053 0.000 0.828 92 E HN 0.433 nan 8.360 nan 0.000 0.540 93 D N -0.181 120.210 120.400 -0.015 0.000 2.623 93 D HA 0.023 4.663 4.640 -0.000 0.000 0.252 93 D C -0.166 176.146 176.300 0.019 0.000 1.294 93 D CA -0.457 53.545 54.000 0.002 0.000 0.824 93 D CB 0.543 41.347 40.800 0.007 0.000 1.070 93 D HN -0.023 nan 8.370 nan 0.000 0.487 94 T N 0.006 114.574 114.554 0.024 0.000 2.919 94 T HA 0.268 4.618 4.350 -0.000 0.000 0.302 94 T C -0.421 174.312 174.700 0.055 0.000 1.031 94 T CA 0.041 62.175 62.100 0.056 0.000 1.127 94 T CB 0.698 69.621 68.868 0.092 0.000 0.952 94 T HN 0.120 nan 8.240 nan 0.000 0.540 95 Q N 2.494 122.322 119.800 0.046 0.000 2.553 95 Q HA 0.417 4.757 4.340 -0.000 0.000 0.293 95 Q C -0.416 175.582 176.000 -0.004 0.000 1.038 95 Q CA -0.837 54.981 55.803 0.024 0.000 0.777 95 Q CB 1.862 30.610 28.738 0.016 0.000 1.487 95 Q HN 0.720 nan 8.270 nan 0.000 0.426 96 I N 2.679 123.234 120.570 -0.025 0.000 2.683 96 I HA 0.038 4.208 4.170 -0.000 0.000 0.286 96 I C -1.874 174.216 176.117 -0.044 0.000 1.175 96 I CA -1.327 59.938 61.300 -0.059 0.000 1.429 96 I CB -0.078 37.887 38.000 -0.058 0.000 1.371 96 I HN 0.176 nan 8.210 nan 0.000 0.569 97 P HA -0.074 nan 4.420 nan 0.000 0.259 97 P C -0.437 176.849 177.300 -0.024 0.000 1.163 97 P CA 0.089 63.167 63.100 -0.037 0.000 0.760 97 P CB 0.371 32.038 31.700 -0.055 0.000 0.762 98 A N 4.115 126.928 122.820 -0.010 0.000 2.520 98 A HA 0.427 4.747 4.320 -0.000 0.000 0.245 98 A C 1.560 179.141 177.584 -0.005 0.000 1.072 98 A CA 0.472 52.505 52.037 -0.006 0.000 0.761 98 A CB -0.933 18.067 19.000 -0.000 0.000 1.004 98 A HN 0.915 nan 8.150 nan 0.000 0.499 99 G N 1.755 110.552 108.800 -0.006 0.000 2.179 99 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.257 99 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.257 99 G C 0.595 175.493 174.900 -0.004 0.000 1.010 99 G CA 0.769 45.868 45.100 -0.002 0.000 0.736 99 G HN 1.983 nan 8.290 nan 0.000 0.513 100 S N 0.260 115.951 115.700 -0.014 0.000 2.973 100 S HA 0.124 4.594 4.470 -0.000 0.000 0.357 100 S C 2.101 176.694 174.600 -0.012 0.000 1.159 100 S CA 0.260 58.447 58.200 -0.023 0.000 1.423 100 S CB -0.825 62.348 63.200 -0.044 0.000 1.115 100 S HN 1.169 nan 8.310 nan 0.000 0.563 101 I N 3.103 123.676 120.570 0.005 0.000 3.102 101 I HA 0.125 4.295 4.170 -0.000 0.000 0.278 101 I C 1.669 177.797 176.117 0.019 0.000 1.316 101 I CA 0.436 61.748 61.300 0.020 0.000 1.425 101 I CB -1.438 36.588 38.000 0.044 0.000 1.073 101 I HN 0.774 nan 8.210 nan 0.000 0.503 102 G N 1.654 110.452 108.800 -0.003 0.000 3.099 102 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.331 102 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.331 102 G C 0.993 175.908 174.900 0.025 0.000 1.216 102 G CA 1.067 46.160 45.100 -0.011 0.000 0.977 102 G HN 1.489 nan 8.290 nan 0.000 0.600 103 G N -0.385 108.448 108.800 0.055 0.000 2.546 103 G HA2 0.199 4.159 3.960 -0.000 0.000 0.346 103 G HA3 0.199 4.159 3.960 -0.000 0.000 0.346 103 G C 1.509 176.495 174.900 0.144 0.000 1.334 103 G CA 1.763 46.932 45.100 0.115 0.000 0.925 103 G HN 2.328 nan 8.290 nan 0.000 0.537 104 G N -0.631 108.316 108.800 0.244 0.000 3.229 104 G HA2 0.316 4.276 3.960 -0.000 0.000 0.214 104 G HA3 0.316 4.276 3.960 -0.000 0.000 0.214 104 G C 1.467 176.446 174.900 0.132 0.000 1.256 104 G CA 1.726 46.984 45.100 0.262 0.000 1.042 104 G HN 1.680 nan 8.290 nan 0.000 0.497 105 T N -2.122 112.441 114.554 0.014 0.000 3.054 105 T HA 0.112 4.462 4.350 -0.000 0.000 0.259 105 T C 1.572 176.134 174.700 -0.230 0.000 1.092 105 T CA 0.459 62.461 62.100 -0.164 0.000 1.121 105 T CB -0.192 68.589 68.868 -0.146 0.000 0.912 105 T HN 0.585 nan 8.240 nan 0.000 0.489 106 L N 0.262 121.389 121.223 -0.160 0.000 4.496 106 L HA -0.168 4.172 4.340 -0.000 0.000 0.419 106 L C 1.166 177.848 176.870 -0.313 0.000 1.139 106 L CA 0.305 55.018 54.840 -0.212 0.000 0.975 106 L CB -2.526 39.389 42.059 -0.239 0.000 2.099 106 L HN 0.692 nan 8.230 nan 0.000 0.818 107 G N -0.650 107.982 108.800 -0.280 0.000 2.198 107 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.257 107 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.257 107 G C 0.496 175.119 174.900 -0.462 0.000 1.042 107 G CA 0.570 45.482 45.100 -0.313 0.000 0.791 107 G HN 1.156 nan 8.290 nan 0.000 0.502 108 V N -4.207 115.388 119.914 -0.531 0.000 3.245 108 V HA 0.585 4.705 4.120 -0.000 0.000 0.246 108 V C 1.103 176.884 176.094 -0.521 0.000 1.487 108 V CA 1.406 63.273 62.300 -0.721 0.000 1.154 108 V CB 0.244 31.258 31.823 -1.348 0.000 0.971 108 V HN 1.425 nan 8.190 nan 0.000 0.443 109 S N 1.829 117.288 115.700 -0.402 0.000 2.747 109 S HA 0.642 5.112 4.470 -0.000 0.000 0.300 109 S C -0.241 174.297 174.600 -0.104 0.000 1.121 109 S CA 0.098 58.206 58.200 -0.153 0.000 0.995 109 S CB 1.926 65.044 63.200 -0.137 0.000 1.113 109 S HN 0.633 nan 8.310 nan 0.000 0.547 110 D N 0.360 120.739 120.400 -0.035 0.000 2.376 110 D HA 0.227 4.866 4.640 -0.000 0.000 0.281 110 D C 1.119 177.433 176.300 0.022 0.000 1.215 110 D CA -0.256 53.741 54.000 -0.005 0.000 1.062 110 D CB -1.112 39.700 40.800 0.020 0.000 1.124 110 D HN 0.461 nan 8.370 nan 0.000 0.550 111 T N -1.185 113.406 114.554 0.063 0.000 2.951 111 T HA -0.034 4.315 4.350 -0.000 0.000 0.268 111 T C 1.353 176.184 174.700 0.219 0.000 1.073 111 T CA 0.684 62.858 62.100 0.123 0.000 1.134 111 T CB -0.037 68.882 68.868 0.084 0.000 0.884 111 T HN 0.220 nan 8.240 nan 0.000 0.479 112 K N 0.517 121.016 120.400 0.166 0.000 2.444 112 K HA 0.227 4.547 4.320 -0.000 0.000 0.193 112 K C 1.487 178.236 176.600 0.249 0.000 1.024 112 K CA 0.335 56.760 56.287 0.229 0.000 1.077 112 K CB 0.067 32.640 32.500 0.121 0.000 0.833 112 K HN 0.461 nan 8.250 nan 0.000 0.517 113 G N 0.866 109.653 108.800 -0.022 0.000 2.136 113 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.242 113 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.242 113 G C 0.122 174.930 174.900 -0.154 0.000 0.989 113 G CA 0.369 45.161 45.100 -0.514 0.000 0.682 113 G HN 0.515 nan 8.290 nan 0.000 0.522 114 A N -0.926 121.890 122.820 -0.007 0.000 2.337 114 A HA 1.111 5.430 4.320 -0.000 0.000 0.331 114 A C 0.609 178.275 177.584 0.137 0.000 1.137 114 A CA 0.245 52.326 52.037 0.074 0.000 0.807 114 A CB 1.942 20.964 19.000 0.036 0.000 1.250 114 A HN 2.069 nan 8.150 nan 0.000 0.468 115 G N -0.911 108.020 108.800 0.218 0.000 2.430 115 G HA2 0.443 4.403 3.960 -0.000 0.000 0.300 115 G HA3 0.443 4.403 3.960 -0.000 0.000 0.300 115 G C -1.569 173.486 174.900 0.259 0.000 1.330 115 G CA -0.687 44.575 45.100 0.270 0.000 0.813 115 G HN 0.865 nan 8.290 nan 0.000 0.487 116 H N 0.306 119.489 119.070 0.189 0.000 2.628 116 H HA 0.556 5.112 4.556 -0.000 0.000 0.250 116 H C -0.581 174.851 175.328 0.172 0.000 1.442 116 H CA -0.619 55.476 56.048 0.079 0.000 1.282 116 H CB -0.015 29.781 29.762 0.058 0.000 1.487 116 H HN 0.441 nan 8.280 nan 0.000 0.544 117 F N 0.829 120.836 119.950 0.096 0.000 2.745 117 F HA 0.656 5.183 4.527 -0.000 0.000 0.316 117 F C -2.101 173.706 175.800 0.011 0.000 1.155 117 F CA -1.076 56.949 58.000 0.041 0.000 0.937 117 F CB 1.179 40.248 39.000 0.114 0.000 1.361 117 F HN -0.080 nan 8.300 nan 0.000 0.472 118 V N 1.069 121.027 119.914 0.073 0.000 2.653 118 V HA 0.821 4.941 4.120 -0.000 0.000 0.298 118 V C -0.367 175.812 176.094 0.143 0.000 1.097 118 V CA 0.113 62.405 62.300 -0.013 0.000 0.908 118 V CB 1.243 33.020 31.823 -0.077 0.000 1.024 118 V HN 1.414 nan 8.190 nan 0.000 0.435 119 G N 3.005 111.939 108.800 0.223 0.000 2.608 119 G HA2 0.619 4.579 3.960 -0.000 0.000 0.291 119 G HA3 0.619 4.579 3.960 -0.000 0.000 0.291 119 G C -1.784 173.232 174.900 0.194 0.000 1.425 119 G CA -0.545 44.693 45.100 0.229 0.000 0.787 119 G HN 0.509 nan 8.290 nan 0.000 0.484 120 V N 0.893 120.930 119.914 0.204 0.000 2.439 120 V HA 0.534 4.654 4.120 -0.000 0.000 0.282 120 V C 0.097 176.103 176.094 -0.147 0.000 1.039 120 V CA -0.466 61.845 62.300 0.018 0.000 0.913 120 V CB 1.002 32.851 31.823 0.043 0.000 0.983 120 V HN 0.926 nan 8.190 nan 0.000 0.460 121 E N 3.731 123.760 120.200 -0.284 0.000 2.212 121 E HA 0.618 4.968 4.350 -0.000 0.000 0.268 121 E C -1.648 174.643 176.600 -0.515 0.000 0.902 121 E CA -0.731 55.508 56.400 -0.268 0.000 0.779 121 E CB 1.757 31.396 29.700 -0.101 0.000 1.172 121 E HN 0.422 nan 8.360 nan 0.000 0.409 122 F N 1.902 121.769 119.950 -0.138 0.000 2.366 122 F HA 0.259 4.786 4.527 -0.000 0.000 0.357 122 F C 0.109 175.880 175.800 -0.048 0.000 1.107 122 F CA -0.943 56.970 58.000 -0.145 0.000 1.208 122 F CB 0.682 39.526 39.000 -0.259 0.000 1.464 122 F HN 0.458 nan 8.300 nan 0.000 0.501 123 D N 1.121 121.490 120.400 -0.051 0.000 2.341 123 D HA 0.160 4.800 4.640 -0.000 0.000 0.245 123 D C 0.920 177.291 176.300 0.119 0.000 1.106 123 D CA 0.469 54.419 54.000 -0.085 0.000 0.905 123 D CB 1.555 42.060 40.800 -0.491 0.000 1.202 123 D HN 0.541 nan 8.370 nan 0.000 0.426 124 T N 0.101 114.767 114.554 0.186 0.000 3.403 124 T HA 0.127 4.477 4.350 -0.000 0.000 0.308 124 T C -0.578 174.303 174.700 0.302 0.000 0.952 124 T CA -0.520 61.717 62.100 0.229 0.000 0.970 124 T CB -0.292 68.698 68.868 0.205 0.000 1.189 124 T HN 0.284 nan 8.240 nan 0.000 0.528 125 Y N 1.292 121.674 120.300 0.137 0.000 2.441 125 Y HA 0.613 5.163 4.550 -0.000 0.000 0.334 125 Y C -1.085 174.910 175.900 0.158 0.000 1.061 125 Y CA -1.717 56.461 58.100 0.129 0.000 1.032 125 Y CB 2.374 40.900 38.460 0.109 0.000 1.266 125 Y HN 0.087 nan 8.280 nan 0.000 0.441 126 S N 5.110 120.699 115.700 -0.185 0.000 2.701 126 S HA 0.178 4.648 4.470 -0.000 0.000 0.317 126 S C -0.618 173.730 174.600 -0.420 0.000 1.149 126 S CA -0.434 57.647 58.200 -0.199 0.000 1.052 126 S CB -0.816 62.317 63.200 -0.112 0.000 1.257 126 S HN 0.482 nan 8.310 nan 0.000 0.532 127 N N 2.087 120.642 118.700 -0.241 0.000 2.719 127 N HA 0.124 4.864 4.740 -0.000 0.000 0.243 127 N C 1.170 176.578 175.510 -0.170 0.000 1.104 127 N CA -0.288 52.621 53.050 -0.235 0.000 0.981 127 N CB 0.802 39.261 38.487 -0.047 0.000 1.290 127 N HN 0.501 nan 8.380 nan 0.000 0.513 128 S N 1.012 116.602 115.700 -0.183 0.000 2.423 128 S HA -0.309 4.161 4.470 -0.000 0.000 0.238 128 S C 1.473 175.978 174.600 -0.158 0.000 1.028 128 S CA 1.149 59.270 58.200 -0.131 0.000 1.000 128 S CB -0.305 62.827 63.200 -0.113 0.000 0.797 128 S HN 0.741 nan 8.310 nan 0.000 0.487 129 E N 0.304 120.332 120.200 -0.287 0.000 2.401 129 E HA -0.187 4.163 4.350 -0.000 0.000 0.199 129 E C -0.060 176.246 176.600 -0.490 0.000 1.023 129 E CA 0.897 57.031 56.400 -0.443 0.000 0.859 129 E CB -0.378 28.916 29.700 -0.678 0.000 0.780 129 E HN 0.769 nan 8.360 nan 0.000 0.523 130 Y N 1.120 121.419 120.300 -0.001 0.000 2.672 130 Y HA 0.274 4.824 4.550 -0.000 0.000 0.272 130 Y C -0.408 175.502 175.900 0.016 0.000 1.055 130 Y CA -1.745 56.367 58.100 0.019 0.000 1.151 130 Y CB -0.313 38.171 38.460 0.041 0.000 1.190 130 Y HN -0.106 nan 8.280 nan 0.000 0.574 131 N N 1.866 120.620 118.700 0.091 0.000 2.666 131 N HA -0.217 4.523 4.740 -0.000 0.000 0.274 131 N C -1.091 174.432 175.510 0.022 0.000 1.043 131 N CA 1.124 54.198 53.050 0.040 0.000 0.782 131 N CB -0.360 38.154 38.487 0.045 0.000 0.912 131 N HN 0.414 nan 8.380 nan 0.000 0.556 132 D N 0.402 120.799 120.400 -0.006 0.000 2.198 132 D HA 0.478 5.118 4.640 -0.000 0.000 0.247 132 D C -1.971 174.234 176.300 -0.159 0.000 1.010 132 D CA -1.453 52.504 54.000 -0.072 0.000 0.880 132 D CB 1.253 42.093 40.800 0.067 0.000 1.209 132 D HN 0.055 nan 8.370 nan 0.000 0.451 133 P HA 0.159 nan 4.420 nan 0.000 0.272 133 P C -1.812 175.440 177.300 -0.080 0.000 1.230 133 P CA -0.924 62.047 63.100 -0.215 0.000 0.788 133 P CB 0.300 31.815 31.700 -0.308 0.000 0.949 134 P HA -0.070 nan 4.420 nan 0.000 0.234 134 P C 0.124 177.454 177.300 0.050 0.000 1.167 134 P CA 1.157 64.261 63.100 0.007 0.000 0.763 134 P CB 0.053 31.755 31.700 0.003 0.000 0.835 135 T N -4.003 110.601 114.554 0.084 0.000 2.831 135 T HA 0.321 4.671 4.350 -0.000 0.000 0.287 135 T C -0.541 174.302 174.700 0.239 0.000 1.070 135 T CA -0.925 61.250 62.100 0.125 0.000 1.010 135 T CB 1.117 70.040 68.868 0.091 0.000 1.264 135 T HN -0.260 nan 8.240 nan 0.000 0.532 136 D N 2.210 122.731 120.400 0.202 0.000 2.449 136 D HA 0.224 4.864 4.640 -0.000 0.000 0.236 136 D C 0.308 176.857 176.300 0.414 0.000 1.149 136 D CA 0.726 54.886 54.000 0.267 0.000 0.878 136 D CB 0.170 41.019 40.800 0.082 0.000 1.198 136 D HN 0.816 nan 8.370 nan 0.000 0.446 137 H N -2.465 116.814 119.070 0.348 0.000 3.017 137 H HA 0.557 5.113 4.556 -0.000 0.000 0.346 137 H C -1.503 174.010 175.328 0.308 0.000 1.286 137 H CA -1.036 55.208 56.048 0.326 0.000 1.120 137 H CB 0.371 30.242 29.762 0.183 0.000 1.860 137 H HN 0.075 nan 8.280 nan 0.000 0.542 138 V N 0.666 120.712 119.914 0.220 0.000 2.459 138 V HA 0.681 4.800 4.120 -0.000 0.000 0.295 138 V C 0.520 176.622 176.094 0.012 0.000 1.029 138 V CA 0.046 62.298 62.300 -0.080 0.000 0.874 138 V CB 1.308 33.024 31.823 -0.178 0.000 0.985 138 V HN 1.072 nan 8.190 nan 0.000 0.438 139 G N 3.755 112.515 108.800 -0.067 0.000 2.680 139 G HA2 0.695 4.655 3.960 -0.000 0.000 0.290 139 G HA3 0.695 4.655 3.960 -0.000 0.000 0.290 139 G C -1.422 173.477 174.900 -0.001 0.000 1.355 139 G CA -0.630 44.499 45.100 0.049 0.000 0.903 139 G HN 0.407 nan 8.290 nan 0.000 0.474 140 I N 2.119 122.714 120.570 0.043 0.000 2.337 140 I HA 0.266 4.436 4.170 -0.000 0.000 0.285 140 I C -0.836 175.317 176.117 0.061 0.000 1.041 140 I CA -0.773 60.557 61.300 0.049 0.000 1.199 140 I CB 0.955 38.985 38.000 0.049 0.000 1.370 140 I HN 0.290 nan 8.210 nan 0.000 0.470 141 D N 6.165 126.617 120.400 0.087 0.000 2.198 141 D HA 0.368 5.008 4.640 -0.000 0.000 0.245 141 D C -0.322 175.956 176.300 -0.037 0.000 1.079 141 D CA -0.151 53.908 54.000 0.098 0.000 0.854 141 D CB 3.123 44.109 40.800 0.311 0.000 1.148 141 D HN 0.075 nan 8.370 nan 0.000 0.456 142 V N 3.661 123.473 119.914 -0.170 0.000 2.398 142 V HA 0.167 4.287 4.120 -0.000 0.000 0.282 142 V C 0.266 176.104 176.094 -0.427 0.000 1.014 142 V CA -0.813 61.323 62.300 -0.273 0.000 0.838 142 V CB 0.715 32.468 31.823 -0.118 0.000 1.018 142 V HN 0.673 nan 8.190 nan 0.000 0.432 143 N N 2.709 120.910 118.700 -0.832 0.000 2.714 143 N HA -0.188 4.552 4.740 -0.000 0.000 0.252 143 N C -0.132 175.119 175.510 -0.432 0.000 1.014 143 N CA 1.041 53.674 53.050 -0.695 0.000 0.735 143 N CB -0.330 38.010 38.487 -0.244 0.000 0.924 143 N HN 0.718 nan 8.380 nan 0.000 0.540 144 S N -1.412 114.014 115.700 -0.458 0.000 2.756 144 S HA 0.141 4.611 4.470 -0.000 0.000 0.295 144 S C 0.291 175.043 174.600 0.253 0.000 0.945 144 S CA -0.275 57.950 58.200 0.042 0.000 0.838 144 S CB 0.657 63.845 63.200 -0.021 0.000 1.042 144 S HN 0.406 nan 8.310 nan 0.000 0.467 145 V N 0.379 120.393 119.914 0.167 0.000 3.623 145 V HA 0.397 4.517 4.120 -0.000 0.000 0.271 145 V C 0.538 176.675 176.094 0.072 0.000 1.248 145 V CA 1.254 63.596 62.300 0.071 0.000 1.156 145 V CB -0.292 31.403 31.823 -0.213 0.000 0.870 145 V HN 0.744 nan 8.190 nan 0.000 0.453 146 D N 2.158 122.607 120.400 0.081 0.000 2.638 146 D HA 0.233 4.873 4.640 -0.000 0.000 0.245 146 D C 0.669 177.019 176.300 0.084 0.000 1.176 146 D CA 0.053 54.120 54.000 0.111 0.000 0.996 146 D CB -0.054 40.814 40.800 0.115 0.000 1.012 146 D HN 0.609 nan 8.370 nan 0.000 0.515 147 S N -0.074 115.689 115.700 0.106 0.000 2.574 147 S HA -0.112 4.357 4.470 -0.000 0.000 0.302 147 S C 1.596 176.230 174.600 0.056 0.000 1.270 147 S CA -0.597 57.656 58.200 0.088 0.000 1.040 147 S CB 1.152 64.427 63.200 0.125 0.000 0.767 147 S HN 0.194 nan 8.310 nan 0.000 0.494 148 V N 1.753 121.690 119.914 0.039 0.000 2.488 148 V HA 0.068 4.188 4.120 -0.000 0.000 0.246 148 V C 1.083 177.195 176.094 0.030 0.000 1.046 148 V CA 2.025 64.341 62.300 0.025 0.000 1.053 148 V CB -0.765 31.067 31.823 0.015 0.000 0.679 148 V HN 0.966 nan 8.190 nan 0.000 0.458 149 K N 0.541 120.966 120.400 0.041 0.000 2.581 149 K HA 0.417 4.737 4.320 -0.000 0.000 0.249 149 K C -0.363 176.275 176.600 0.063 0.000 0.966 149 K CA -0.229 56.083 56.287 0.042 0.000 0.811 149 K CB 1.975 34.496 32.500 0.034 0.000 1.223 149 K HN 0.241 nan 8.250 nan 0.000 0.438 150 T N -0.384 114.211 114.554 0.069 0.000 2.889 150 T HA 0.718 5.068 4.350 -0.000 0.000 0.278 150 T C -0.830 173.931 174.700 0.103 0.000 0.995 150 T CA -0.702 61.469 62.100 0.118 0.000 0.966 150 T CB 1.656 70.582 68.868 0.098 0.000 1.237 150 T HN 0.441 nan 8.240 nan 0.000 0.591 151 V N 1.136 121.143 119.914 0.154 0.000 2.903 151 V HA 0.492 4.612 4.120 -0.000 0.000 0.289 151 V C -3.023 173.204 176.094 0.223 0.000 1.355 151 V CA -1.914 60.472 62.300 0.144 0.000 0.953 151 V CB 2.430 34.321 31.823 0.114 0.000 1.102 151 V HN 0.883 nan 8.190 nan 0.000 0.435 152 P HA 0.210 nan 4.420 nan 0.000 0.266 152 P C -1.664 175.827 177.300 0.319 0.000 1.215 152 P CA 0.561 63.796 63.100 0.225 0.000 0.763 152 P CB 0.092 31.876 31.700 0.140 0.000 0.806 153 W N 4.704 126.088 121.300 0.141 0.000 3.097 153 W HA 0.432 5.092 4.660 -0.000 0.000 0.335 153 W C -1.524 175.078 176.519 0.138 0.000 1.114 153 W CA -0.782 56.646 57.345 0.138 0.000 1.231 153 W CB 1.240 30.799 29.460 0.165 0.000 1.388 153 W HN 0.136 nan 8.180 nan 0.000 0.485 154 N N 3.564 121.912 118.700 -0.587 0.000 2.425 154 N HA 0.340 5.080 4.740 -0.000 0.000 0.268 154 N C -1.021 173.748 175.510 -1.235 0.000 0.991 154 N CA -0.035 52.633 53.050 -0.636 0.000 0.931 154 N CB 1.621 39.931 38.487 -0.295 0.000 1.130 154 N HN 0.280 nan 8.380 nan 0.000 0.493 155 S N 2.843 117.861 115.700 -1.137 0.000 2.489 155 S HA 0.427 4.897 4.470 -0.000 0.000 0.277 155 S C -0.439 173.946 174.600 -0.360 0.000 1.230 155 S CA -0.623 56.967 58.200 -1.018 0.000 1.053 155 S CB 0.138 63.000 63.200 -0.563 0.000 0.955 155 S HN 0.310 nan 8.310 nan 0.000 0.488 156 V N 4.452 124.252 119.914 -0.190 0.000 2.532 156 V HA 0.479 4.599 4.120 -0.000 0.000 0.295 156 V C 0.601 176.707 176.094 0.019 0.000 1.041 156 V CA -0.763 61.500 62.300 -0.062 0.000 0.926 156 V CB 1.763 33.565 31.823 -0.036 0.000 0.992 156 V HN 0.907 nan 8.190 nan 0.000 0.457 157 S N 2.838 118.549 115.700 0.019 0.000 2.584 157 S HA 0.486 4.956 4.470 -0.000 0.000 0.273 157 S C 1.356 175.982 174.600 0.044 0.000 1.311 157 S CA 0.484 58.710 58.200 0.044 0.000 1.034 157 S CB 0.689 63.908 63.200 0.032 0.000 0.939 157 S HN 1.912 nan 8.310 nan 0.000 0.513 158 G N 2.376 111.209 108.800 0.056 0.000 2.216 158 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.269 158 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.269 158 G C 0.329 175.255 174.900 0.042 0.000 0.981 158 G CA 0.488 45.616 45.100 0.046 0.000 0.658 158 G HN 1.434 nan 8.290 nan 0.000 0.539 159 A N 0.005 122.854 122.820 0.049 0.000 2.362 159 A HA 0.655 4.975 4.320 -0.000 0.000 0.276 159 A C 0.468 178.064 177.584 0.020 0.000 1.153 159 A CA 0.055 52.113 52.037 0.036 0.000 0.813 159 A CB 1.062 20.086 19.000 0.041 0.000 1.081 159 A HN 1.046 nan 8.150 nan 0.000 0.507 160 V N 4.269 124.174 119.914 -0.014 0.000 2.455 160 V HA 0.243 4.363 4.120 -0.000 0.000 0.273 160 V C 0.297 176.304 176.094 -0.145 0.000 1.045 160 V CA -0.220 62.035 62.300 -0.074 0.000 0.976 160 V CB 0.763 32.558 31.823 -0.046 0.000 0.993 160 V HN 0.597 nan 8.190 nan 0.000 0.475 161 V N 5.291 124.991 119.914 -0.357 0.000 2.630 161 V HA 0.510 4.629 4.120 -0.000 0.000 0.305 161 V C 0.042 175.855 176.094 -0.468 0.000 1.046 161 V CA -0.875 61.162 62.300 -0.438 0.000 0.934 161 V CB 1.993 33.395 31.823 -0.702 0.000 1.003 161 V HN 0.832 nan 8.190 nan 0.000 0.451 162 K N 1.687 121.916 120.400 -0.284 0.000 2.259 162 K HA 0.856 5.176 4.320 -0.000 0.000 0.249 162 K C -1.680 174.771 176.600 -0.248 0.000 0.942 162 K CA -0.509 55.644 56.287 -0.223 0.000 0.816 162 K CB 2.238 34.659 32.500 -0.132 0.000 1.155 162 K HN 0.462 nan 8.250 nan 0.000 0.428 163 V N 1.397 121.096 119.914 -0.358 0.000 2.808 163 V HA 0.433 4.553 4.120 -0.000 0.000 0.308 163 V C -1.022 174.773 176.094 -0.498 0.000 1.099 163 V CA -0.843 61.173 62.300 -0.474 0.000 0.920 163 V CB 2.332 33.697 31.823 -0.763 0.000 1.014 163 V HN 0.802 nan 8.190 nan 0.000 0.425 164 T N 3.346 117.717 114.554 -0.305 0.000 2.841 164 T HA 0.692 5.042 4.350 -0.000 0.000 0.285 164 T C -0.753 173.851 174.700 -0.161 0.000 0.991 164 T CA -0.406 61.564 62.100 -0.218 0.000 0.966 164 T CB 1.665 70.450 68.868 -0.138 0.000 0.962 164 T HN 0.397 nan 8.240 nan 0.000 0.438 165 V N 4.662 124.501 119.914 -0.126 0.000 2.735 165 V HA 0.625 4.745 4.120 -0.000 0.000 0.310 165 V C -0.510 175.530 176.094 -0.090 0.000 1.061 165 V CA -0.837 61.437 62.300 -0.045 0.000 0.913 165 V CB 2.028 33.903 31.823 0.086 0.000 1.005 165 V HN 0.795 nan 8.190 nan 0.000 0.428 166 I N 3.399 123.893 120.570 -0.126 0.000 2.689 166 I HA 0.467 4.637 4.170 -0.000 0.000 0.299 166 I C -1.666 174.279 176.117 -0.288 0.000 1.059 166 I CA -0.838 60.327 61.300 -0.224 0.000 1.055 166 I CB 2.417 40.320 38.000 -0.161 0.000 1.243 166 I HN 0.648 nan 8.210 nan 0.000 0.425 167 Y N 4.263 124.172 120.300 -0.652 0.000 2.445 167 Y HA 0.304 4.854 4.550 -0.000 0.000 0.332 167 Y C -0.724 174.972 175.900 -0.341 0.000 1.037 167 Y CA -1.138 56.590 58.100 -0.619 0.000 1.296 167 Y CB 0.947 38.643 38.460 -1.274 0.000 1.099 167 Y HN 0.512 nan 8.280 nan 0.000 0.496 168 D N 2.298 122.360 120.400 -0.564 0.000 2.317 168 D HA 0.140 4.780 4.640 -0.000 0.000 0.252 168 D C 1.003 176.972 176.300 -0.552 0.000 1.174 168 D CA 0.530 54.283 54.000 -0.410 0.000 0.866 168 D CB 1.363 41.998 40.800 -0.275 0.000 1.127 168 D HN 0.522 nan 8.370 nan 0.000 0.467 169 S N 2.011 117.512 115.700 -0.331 0.000 2.387 169 S HA -0.194 4.276 4.470 -0.000 0.000 0.226 169 S C 1.978 176.487 174.600 -0.151 0.000 1.026 169 S CA 0.959 59.032 58.200 -0.212 0.000 0.972 169 S CB -0.635 62.565 63.200 -0.001 0.000 0.814 169 S HN 0.490 nan 8.310 nan 0.000 0.477 170 S N 2.024 117.650 115.700 -0.122 0.000 2.419 170 S HA -0.120 4.350 4.470 -0.000 0.000 0.235 170 S C 1.865 176.403 174.600 -0.102 0.000 1.019 170 S CA 1.506 59.655 58.200 -0.086 0.000 0.982 170 S CB -1.199 61.959 63.200 -0.070 0.000 0.789 170 S HN 0.869 nan 8.310 nan 0.000 0.490 171 T N -2.336 112.126 114.554 -0.153 0.000 2.959 171 T HA 0.353 4.703 4.350 -0.000 0.000 0.254 171 T C 0.362 174.957 174.700 -0.175 0.000 1.003 171 T CA -0.044 61.973 62.100 -0.138 0.000 0.950 171 T CB -0.405 68.384 68.868 -0.132 0.000 1.090 171 T HN 0.393 nan 8.240 nan 0.000 0.503 172 K N 1.491 121.708 120.400 -0.305 0.000 3.161 172 K HA -0.109 4.211 4.320 -0.000 0.000 0.270 172 K C -0.877 175.513 176.600 -0.349 0.000 1.115 172 K CA 0.606 56.649 56.287 -0.406 0.000 0.789 172 K CB -2.516 29.924 32.500 -0.100 0.000 1.256 172 K HN 0.453 nan 8.250 nan 0.000 0.492 173 T N 1.580 115.888 114.554 -0.409 0.000 2.738 173 T HA 0.298 4.648 4.350 -0.000 0.000 0.298 173 T C -0.090 174.530 174.700 -0.134 0.000 0.962 173 T CA -0.665 61.318 62.100 -0.196 0.000 0.972 173 T CB 0.808 69.585 68.868 -0.150 0.000 0.928 173 T HN 0.195 nan 8.240 nan 0.000 0.474 174 L N 5.129 126.410 121.223 0.097 0.000 2.404 174 L HA 0.319 4.659 4.340 -0.000 0.000 0.277 174 L C 0.089 177.008 176.870 0.082 0.000 1.184 174 L CA 0.044 55.015 54.840 0.219 0.000 1.013 174 L CB -0.762 41.478 42.059 0.303 0.000 1.318 174 L HN 0.472 nan 8.230 nan 0.000 0.435 175 S N 3.306 119.011 115.700 0.009 0.000 2.523 175 S HA 0.656 5.126 4.470 -0.000 0.000 0.275 175 S C -0.293 174.306 174.600 -0.002 0.000 1.281 175 S CA -0.702 57.490 58.200 -0.013 0.000 1.050 175 S CB 1.382 64.550 63.200 -0.053 0.000 0.937 175 S HN 0.342 nan 8.310 nan 0.000 0.492 176 V N 1.418 121.333 119.914 0.001 0.000 2.577 176 V HA 0.820 4.940 4.120 -0.000 0.000 0.303 176 V C -0.176 175.905 176.094 -0.021 0.000 1.042 176 V CA -0.854 61.444 62.300 -0.002 0.000 0.872 176 V CB 1.343 33.172 31.823 0.011 0.000 0.998 176 V HN 1.010 nan 8.190 nan 0.000 0.423 177 A N 4.057 126.853 122.820 -0.039 0.000 2.343 177 A HA 0.940 5.260 4.320 -0.000 0.000 0.316 177 A C -1.014 176.541 177.584 -0.047 0.000 1.104 177 A CA -0.641 51.373 52.037 -0.038 0.000 0.768 177 A CB 1.884 20.856 19.000 -0.045 0.000 1.213 177 A HN 0.817 nan 8.150 nan 0.000 0.456 178 V N 2.099 121.999 119.914 -0.023 0.000 2.525 178 V HA 0.485 4.605 4.120 -0.000 0.000 0.299 178 V C -0.268 175.836 176.094 0.017 0.000 1.034 178 V CA -0.440 61.847 62.300 -0.021 0.000 0.863 178 V CB 1.927 33.727 31.823 -0.039 0.000 0.999 178 V HN 0.899 nan 8.190 nan 0.000 0.423 179 T N 4.438 118.990 114.554 -0.003 0.000 2.770 179 T HA 0.378 4.728 4.350 -0.000 0.000 0.297 179 T C 0.230 174.962 174.700 0.053 0.000 0.997 179 T CA -0.485 61.630 62.100 0.026 0.000 0.949 179 T CB 0.572 69.435 68.868 -0.008 0.000 0.941 179 T HN 0.669 nan 8.240 nan 0.000 0.457 180 N N 1.774 120.553 118.700 0.131 0.000 2.262 180 N HA 0.103 4.843 4.740 -0.000 0.000 0.260 180 N C 1.239 176.794 175.510 0.075 0.000 1.305 180 N CA -0.509 52.641 53.050 0.166 0.000 0.913 180 N CB 0.305 38.925 38.487 0.221 0.000 1.116 180 N HN 0.572 nan 8.380 nan 0.000 0.512 181 D N -0.911 119.528 120.400 0.065 0.000 2.162 181 D HA -0.086 4.553 4.640 -0.000 0.000 0.203 181 D C 1.077 177.392 176.300 0.026 0.000 0.967 181 D CA 1.030 55.049 54.000 0.031 0.000 0.840 181 D CB -0.231 40.584 40.800 0.025 0.000 0.972 181 D HN 0.686 nan 8.370 nan 0.000 0.482 182 N N -1.605 117.114 118.700 0.032 0.000 2.512 182 N HA -0.004 4.735 4.740 -0.000 0.000 0.183 182 N C 1.401 176.926 175.510 0.026 0.000 1.073 182 N CA 0.788 53.853 53.050 0.025 0.000 0.911 182 N CB 0.355 38.856 38.487 0.024 0.000 0.964 182 N HN 0.247 nan 8.380 nan 0.000 0.447 183 G N 0.233 109.052 108.800 0.032 0.000 2.278 183 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.210 183 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.210 183 G C -0.462 174.458 174.900 0.034 0.000 1.000 183 G CA 0.064 45.180 45.100 0.026 0.000 0.635 183 G HN 0.422 nan 8.290 nan 0.000 0.495 184 D N 1.123 121.552 120.400 0.048 0.000 2.371 184 D HA 0.560 5.200 4.640 -0.000 0.000 0.242 184 D C 1.158 177.502 176.300 0.073 0.000 1.218 184 D CA 0.757 54.791 54.000 0.056 0.000 0.945 184 D CB 1.355 42.195 40.800 0.066 0.000 1.137 184 D HN 0.841 nan 8.370 nan 0.000 0.464 185 I N -3.439 117.173 120.570 0.070 0.000 3.067 185 I HA 0.634 4.804 4.170 -0.000 0.000 0.312 185 I C -0.917 175.258 176.117 0.098 0.000 1.073 185 I CA -0.643 60.702 61.300 0.074 0.000 1.016 185 I CB 2.555 40.578 38.000 0.038 0.000 1.227 185 I HN 0.067 nan 8.210 nan 0.000 0.456 186 T N 1.539 116.152 114.554 0.098 0.000 3.011 186 T HA 0.498 4.848 4.350 -0.000 0.000 0.303 186 T C -0.328 174.405 174.700 0.054 0.000 0.997 186 T CA -0.609 61.556 62.100 0.109 0.000 1.007 186 T CB 1.538 70.523 68.868 0.195 0.000 1.017 186 T HN 0.940 nan 8.240 nan 0.000 0.443 187 T N 0.689 115.268 114.554 0.042 0.000 2.949 187 T HA 0.909 5.259 4.350 -0.000 0.000 0.287 187 T C -0.462 174.249 174.700 0.018 0.000 1.034 187 T CA -0.967 61.143 62.100 0.017 0.000 1.018 187 T CB 1.803 70.677 68.868 0.009 0.000 1.135 187 T HN 0.747 nan 8.240 nan 0.000 0.532 188 I N -0.214 120.360 120.570 0.006 0.000 2.800 188 I HA 0.624 4.794 4.170 -0.000 0.000 0.294 188 I C -1.637 174.486 176.117 0.010 0.000 1.538 188 I CA -0.781 60.525 61.300 0.011 0.000 1.010 188 I CB 1.524 39.528 38.000 0.005 0.000 1.381 188 I HN 1.201 nan 8.210 nan 0.000 0.462 189 A N 4.423 127.252 122.820 0.015 0.000 2.524 189 A HA 0.973 5.293 4.320 -0.000 0.000 0.289 189 A C -1.422 176.178 177.584 0.027 0.000 1.248 189 A CA -0.384 51.663 52.037 0.017 0.000 0.712 189 A CB 2.103 21.104 19.000 0.001 0.000 1.312 189 A HN 0.662 nan 8.150 nan 0.000 0.441 190 Q N -1.240 118.578 119.800 0.030 0.000 2.837 190 Q HA 0.358 4.698 4.340 -0.000 0.000 0.239 190 Q C -2.220 173.804 176.000 0.040 0.000 1.001 190 Q CA -0.324 55.500 55.803 0.034 0.000 0.960 190 Q CB 1.105 29.871 28.738 0.046 0.000 1.923 190 Q HN 1.089 nan 8.270 nan 0.000 0.471 191 V N 3.031 122.960 119.914 0.025 0.000 2.353 191 V HA 0.593 4.713 4.120 -0.000 0.000 0.264 191 V C -0.250 175.872 176.094 0.047 0.000 1.049 191 V CA -0.538 61.775 62.300 0.021 0.000 0.896 191 V CB 0.724 32.545 31.823 -0.004 0.000 1.025 191 V HN 0.502 nan 8.190 nan 0.000 0.475 192 V N 3.511 123.487 119.914 0.104 0.000 2.444 192 V HA 0.364 4.484 4.120 -0.000 0.000 0.294 192 V C -0.157 176.032 176.094 0.157 0.000 1.022 192 V CA -0.592 61.779 62.300 0.117 0.000 0.850 192 V CB 1.958 33.866 31.823 0.143 0.000 0.992 192 V HN 0.796 nan 8.190 nan 0.000 0.426 193 D N 4.151 124.594 120.400 0.072 0.000 2.402 193 D HA 0.218 4.858 4.640 -0.000 0.000 0.235 193 D C 1.040 177.358 176.300 0.030 0.000 1.226 193 D CA 0.069 54.096 54.000 0.045 0.000 0.918 193 D CB 1.117 41.899 40.800 -0.030 0.000 1.043 193 D HN 0.491 nan 8.370 nan 0.000 0.506 194 L N 3.244 124.540 121.223 0.122 0.000 2.191 194 L HA -0.108 4.232 4.340 -0.000 0.000 0.212 194 L C 2.290 179.089 176.870 -0.118 0.000 1.103 194 L CA 0.791 55.654 54.840 0.039 0.000 0.769 194 L CB -0.117 41.998 42.059 0.092 0.000 0.908 194 L HN 0.335 nan 8.230 nan 0.000 0.438 195 K N 0.281 120.513 120.400 -0.281 0.000 2.504 195 K HA -0.053 4.267 4.320 -0.000 0.000 0.195 195 K C 1.577 177.770 176.600 -0.679 0.000 1.036 195 K CA 0.834 56.605 56.287 -0.861 0.000 0.984 195 K CB 0.193 32.287 32.500 -0.676 0.000 0.788 195 K HN 0.270 nan 8.250 nan 0.000 0.488 196 A N -0.043 122.588 122.820 -0.315 0.000 2.259 196 A HA 0.136 4.456 4.320 -0.000 0.000 0.213 196 A C 1.362 178.888 177.584 -0.097 0.000 1.209 196 A CA -0.085 51.833 52.037 -0.197 0.000 0.910 196 A CB 0.327 19.249 19.000 -0.129 0.000 0.946 196 A HN 0.042 nan 8.150 nan 0.000 0.497 197 K N -0.805 119.549 120.400 -0.078 0.000 2.387 197 K HA 0.406 4.726 4.320 -0.000 0.000 0.197 197 K C -0.008 176.566 176.600 -0.043 0.000 1.127 197 K CA 0.332 56.606 56.287 -0.023 0.000 0.950 197 K CB 0.182 32.657 32.500 -0.042 0.000 1.017 197 K HN 0.381 nan 8.250 nan 0.000 0.519 198 L N 2.256 123.453 121.223 -0.043 0.000 2.304 198 L HA 0.402 4.742 4.340 -0.000 0.000 0.268 198 L C -2.256 174.746 176.870 0.221 0.000 1.010 198 L CA -2.177 52.638 54.840 -0.043 0.000 0.813 198 L CB 1.562 43.584 42.059 -0.061 0.000 1.315 198 L HN -0.089 nan 8.230 nan 0.000 0.445 199 P HA 0.111 nan 4.420 nan 0.000 0.277 199 P C -0.173 177.178 177.300 0.085 0.000 1.271 199 P CA -0.332 62.877 63.100 0.183 0.000 0.795 199 P CB 0.784 32.485 31.700 0.003 0.000 1.101 200 E N -0.222 119.731 120.200 -0.411 0.000 2.160 200 E HA -0.154 4.196 4.350 -0.000 0.000 0.195 200 E C 0.455 176.775 176.600 -0.467 0.000 0.991 200 E CA 1.221 57.004 56.400 -1.028 0.000 0.810 200 E CB 0.061 29.183 29.700 -0.963 0.000 0.742 200 E HN 0.395 nan 8.360 nan 0.000 0.466 201 R N -0.364 119.990 120.500 -0.242 0.000 2.854 201 R HA 0.547 4.887 4.340 -0.000 0.000 0.271 201 R C -0.417 175.816 176.300 -0.112 0.000 0.996 201 R CA -0.647 55.374 56.100 -0.132 0.000 0.961 201 R CB 2.339 32.578 30.300 -0.103 0.000 1.182 201 R HN -0.087 nan 8.270 nan 0.000 0.479 202 V N -2.530 117.321 119.914 -0.105 0.000 3.156 202 V HA 0.622 4.742 4.120 -0.000 0.000 0.306 202 V C -1.488 174.493 176.094 -0.188 0.000 1.468 202 V CA -1.118 61.061 62.300 -0.202 0.000 1.047 202 V CB 2.399 34.005 31.823 -0.362 0.000 1.078 202 V HN 0.660 nan 8.190 nan 0.000 0.468 203 K N 0.499 120.707 120.400 -0.320 0.000 2.427 203 K HA 0.734 5.054 4.320 -0.000 0.000 0.252 203 K C -1.956 174.349 176.600 -0.493 0.000 0.931 203 K CA -0.340 55.820 56.287 -0.211 0.000 0.793 203 K CB 2.190 34.610 32.500 -0.134 0.000 1.211 203 K HN 0.577 nan 8.250 nan 0.000 0.426 204 F N 0.332 120.123 119.950 -0.265 0.000 2.432 204 F HA 0.724 5.251 4.527 -0.000 0.000 0.329 204 F C 0.953 176.558 175.800 -0.326 0.000 1.076 204 F CA -0.181 57.563 58.000 -0.426 0.000 1.018 204 F CB 2.162 41.101 39.000 -0.101 0.000 1.201 204 F HN 0.623 nan 8.300 nan 0.000 0.489 205 G N 0.563 108.997 108.800 -0.610 0.000 2.495 205 G HA2 0.577 4.537 3.960 -0.000 0.000 0.294 205 G HA3 0.577 4.537 3.960 -0.000 0.000 0.294 205 G C -2.296 172.388 174.900 -0.360 0.000 1.397 205 G CA -0.774 44.177 45.100 -0.249 0.000 0.790 205 G HN 0.254 nan 8.290 nan 0.000 0.486 206 F N 0.036 119.973 119.950 -0.022 0.000 2.546 206 F HA 0.843 5.370 4.527 -0.000 0.000 0.320 206 F C 0.530 176.223 175.800 -0.178 0.000 1.076 206 F CA -0.956 56.971 58.000 -0.121 0.000 0.928 206 F CB 2.666 41.481 39.000 -0.307 0.000 1.189 206 F HN 0.473 nan 8.300 nan 0.000 0.465 207 S N 1.085 116.706 115.700 -0.132 0.000 2.541 207 S HA 0.910 5.380 4.470 -0.000 0.000 0.280 207 S C -1.325 173.137 174.600 -0.230 0.000 1.112 207 S CA -0.367 57.665 58.200 -0.279 0.000 0.925 207 S CB 1.272 64.121 63.200 -0.585 0.000 1.067 207 S HN 0.972 nan 8.310 nan 0.000 0.479 208 A N 2.410 125.127 122.820 -0.171 0.000 2.435 208 A HA 0.944 5.264 4.320 -0.000 0.000 0.304 208 A C -0.561 177.009 177.584 -0.023 0.000 1.064 208 A CA -0.568 51.404 52.037 -0.108 0.000 0.727 208 A CB 1.668 20.716 19.000 0.081 0.000 1.284 208 A HN 1.513 nan 8.150 nan 0.000 0.415 209 S N -0.077 115.646 115.700 0.039 0.000 2.550 209 S HA 0.887 5.357 4.470 -0.000 0.000 0.270 209 S C -0.275 174.377 174.600 0.086 0.000 1.145 209 S CA -0.156 58.060 58.200 0.027 0.000 0.852 209 S CB 1.367 64.545 63.200 -0.036 0.000 1.119 209 S HN 2.030 nan 8.310 nan 0.000 0.465 210 G N 0.409 109.219 108.800 0.017 0.000 2.658 210 G HA2 0.726 4.686 3.960 -0.000 0.000 0.292 210 G HA3 0.726 4.686 3.960 -0.000 0.000 0.292 210 G C -0.299 174.590 174.900 -0.018 0.000 1.320 210 G CA -0.302 44.789 45.100 -0.015 0.000 0.933 210 G HN 1.263 nan 8.290 nan 0.000 0.476 211 S N -0.562 115.119 115.700 -0.031 0.000 2.505 211 S HA 0.483 4.953 4.470 -0.000 0.000 0.273 211 S C 1.376 175.967 174.600 -0.014 0.000 1.123 211 S CA -0.280 57.921 58.200 0.002 0.000 1.006 211 S CB 0.438 63.656 63.200 0.029 0.000 1.243 211 S HN 0.588 nan 8.310 nan 0.000 0.498 212 L N 0.983 122.219 121.223 0.023 0.000 2.022 212 L HA 0.359 4.699 4.340 -0.000 0.000 0.204 212 L C 2.174 179.107 176.870 0.106 0.000 1.076 212 L CA 2.279 57.146 54.840 0.046 0.000 0.749 212 L CB -1.227 40.866 42.059 0.057 0.000 0.903 212 L HN 0.873 nan 8.230 nan 0.000 0.439 213 G N -1.471 107.403 108.800 0.122 0.000 3.088 213 G HA2 0.239 4.199 3.960 -0.000 0.000 0.217 213 G HA3 0.239 4.199 3.960 -0.000 0.000 0.217 213 G C 0.595 175.609 174.900 0.190 0.000 1.159 213 G CA 0.317 45.565 45.100 0.247 0.000 0.760 213 G HN 0.528 nan 8.290 nan 0.000 0.550 214 G N 0.553 109.350 108.800 -0.006 0.000 2.655 214 G HA2 0.626 4.586 3.960 -0.000 0.000 0.334 214 G HA3 0.626 4.586 3.960 -0.000 0.000 0.334 214 G C -0.364 174.444 174.900 -0.152 0.000 1.099 214 G CA -0.647 44.370 45.100 -0.139 0.000 1.075 214 G HN 0.256 nan 8.290 nan 0.000 0.463 215 R N 0.891 121.282 120.500 -0.183 0.000 2.774 215 R HA 0.731 5.071 4.340 -0.000 0.000 0.272 215 R C -0.688 175.483 176.300 -0.214 0.000 1.000 215 R CA -0.896 55.036 56.100 -0.279 0.000 0.906 215 R CB 2.413 32.400 30.300 -0.521 0.000 1.227 215 R HN 0.752 nan 8.270 nan 0.000 0.468 216 Q N 0.299 119.923 119.800 -0.293 0.000 2.848 216 Q HA 0.343 4.683 4.340 -0.000 0.000 0.288 216 Q C -1.443 174.314 176.000 -0.405 0.000 0.907 216 Q CA -0.895 54.770 55.803 -0.230 0.000 0.792 216 Q CB 0.871 29.569 28.738 -0.068 0.000 1.534 216 Q HN 0.473 nan 8.270 nan 0.000 0.419 217 I N 2.236 122.685 120.570 -0.201 0.000 2.379 217 I HA 0.191 4.361 4.170 -0.000 0.000 0.290 217 I C -0.576 175.519 176.117 -0.037 0.000 1.063 217 I CA -0.146 61.057 61.300 -0.162 0.000 1.351 217 I CB 0.279 38.250 38.000 -0.049 0.000 1.410 217 I HN 0.517 nan 8.210 nan 0.000 0.505 218 H N 7.282 126.329 119.070 -0.040 0.000 2.673 218 H HA 0.481 5.037 4.556 -0.000 0.000 0.293 218 H C -0.751 174.538 175.328 -0.065 0.000 1.065 218 H CA -0.748 55.267 56.048 -0.055 0.000 1.236 218 H CB 0.890 30.591 29.762 -0.101 0.000 1.389 218 H HN 0.383 nan 8.280 nan 0.000 0.481 219 L N 4.536 125.820 121.223 0.102 0.000 2.313 219 L HA 0.361 4.701 4.340 -0.000 0.000 0.283 219 L C -0.530 176.363 176.870 0.039 0.000 1.013 219 L CA -1.018 53.847 54.840 0.042 0.000 0.816 219 L CB 1.828 43.925 42.059 0.064 0.000 1.236 219 L HN 0.567 nan 8.230 nan 0.000 0.419 220 I N 3.789 124.303 120.570 -0.093 0.000 2.306 220 I HA 0.265 4.435 4.170 -0.000 0.000 0.288 220 I C 1.164 177.305 176.117 0.039 0.000 1.036 220 I CA -0.034 61.163 61.300 -0.172 0.000 1.221 220 I CB 1.148 38.776 38.000 -0.620 0.000 1.385 220 I HN 0.698 nan 8.210 nan 0.000 0.472 221 R N 3.229 123.817 120.500 0.146 0.000 2.075 221 R HA 0.018 4.358 4.340 -0.000 0.000 0.226 221 R C 0.579 177.076 176.300 0.329 0.000 1.114 221 R CA 0.860 57.088 56.100 0.214 0.000 0.972 221 R CB 0.127 30.505 30.300 0.129 0.000 0.869 221 R HN 0.767 nan 8.270 nan 0.000 0.437 222 S N -1.997 113.915 115.700 0.353 0.000 2.656 222 S HA 0.512 4.982 4.470 -0.000 0.000 0.273 222 S C -2.042 172.943 174.600 0.642 0.000 1.168 222 S CA -0.989 57.446 58.200 0.392 0.000 0.817 222 S CB 2.227 65.569 63.200 0.237 0.000 1.146 222 S HN 0.274 nan 8.310 nan 0.000 0.475 223 W N 1.729 123.267 121.300 0.396 0.000 4.000 223 W HA 0.593 5.253 4.660 -0.000 0.000 0.302 223 W C -1.455 175.260 176.519 0.327 0.000 1.206 223 W CA -0.343 57.315 57.345 0.522 0.000 1.286 223 W CB 1.399 31.369 29.460 0.851 0.000 1.234 223 W HN 1.206 nan 8.180 nan 0.000 0.477 224 S N 4.411 120.250 115.700 0.232 0.000 2.526 224 S HA 0.895 5.365 4.470 -0.000 0.000 0.293 224 S C -1.469 172.874 174.600 -0.429 0.000 1.092 224 S CA -0.571 57.510 58.200 -0.198 0.000 0.980 224 S CB 2.731 65.882 63.200 -0.081 0.000 1.048 224 S HN 0.550 nan 8.310 nan 0.000 0.483 225 F N 0.796 120.050 119.950 -1.160 0.000 2.619 225 F HA 0.733 5.260 4.527 -0.000 0.000 0.308 225 F C -1.393 173.843 175.800 -0.941 0.000 1.097 225 F CA -0.038 57.236 58.000 -1.209 0.000 0.953 225 F CB 2.106 39.784 39.000 -2.204 0.000 1.287 225 F HN 0.795 nan 8.300 nan 0.000 0.446 226 T N 2.835 116.921 114.554 -0.780 0.000 3.193 226 T HA 0.584 4.934 4.350 -0.000 0.000 0.332 226 T C -1.393 173.077 174.700 -0.384 0.000 1.208 226 T CA -0.822 61.043 62.100 -0.392 0.000 1.080 226 T CB 1.443 70.157 68.868 -0.257 0.000 1.180 226 T HN 0.756 nan 8.240 nan 0.000 0.469 227 S N 1.188 116.828 115.700 -0.099 0.000 2.595 227 S HA 0.901 5.371 4.470 -0.000 0.000 0.281 227 S C -1.101 173.542 174.600 0.071 0.000 1.117 227 S CA -0.800 57.421 58.200 0.035 0.000 0.873 227 S CB 2.219 65.526 63.200 0.178 0.000 1.108 227 S HN 0.602 nan 8.310 nan 0.000 0.477 228 T N 2.445 117.056 114.554 0.096 0.000 3.050 228 T HA 0.420 4.770 4.350 -0.000 0.000 0.310 228 T C -1.289 173.472 174.700 0.102 0.000 0.978 228 T CA -0.392 61.755 62.100 0.077 0.000 1.013 228 T CB 0.974 69.865 68.868 0.039 0.000 1.000 228 T HN 0.702 nan 8.240 nan 0.000 0.447 229 L N 4.767 126.052 121.223 0.103 0.000 2.264 229 L HA 0.624 4.964 4.340 -0.000 0.000 0.289 229 L C -0.655 176.262 176.870 0.079 0.000 1.044 229 L CA -0.558 54.347 54.840 0.109 0.000 0.807 229 L CB 0.130 42.257 42.059 0.113 0.000 1.192 229 L HN 0.495 nan 8.230 nan 0.000 0.425 230 I N 3.676 124.292 120.570 0.077 0.000 2.779 230 I HA 0.214 4.384 4.170 -0.000 0.000 0.285 230 I C 0.832 176.984 176.117 0.057 0.000 1.134 230 I CA 0.547 61.882 61.300 0.057 0.000 1.398 230 I CB 1.068 39.099 38.000 0.052 0.000 1.404 230 I HN 0.750 nan 8.210 nan 0.000 0.587 231 T N 0.676 115.257 114.554 0.044 0.000 3.630 231 T HA 0.523 4.873 4.350 -0.000 0.000 0.238 231 T C -0.077 174.644 174.700 0.034 0.000 1.195 231 T CA -0.622 61.502 62.100 0.040 0.000 1.433 231 T CB -0.032 68.856 68.868 0.033 0.000 0.940 231 T HN 0.756 nan 8.240 nan 0.000 0.641 232 T N 0.000 114.576 114.554 0.036 0.000 3.816 232 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 232 T CA 0.000 62.118 62.100 0.029 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