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 1svz_1_B DATA FIRST_RESID 1 DATA SEQUENCE DILMTQTPLY LPVSLGDQAS IScRSSQTIV HNNGNTYLEW YLQKPGQSPQ DATA SEQUENCE LLIYKVSNRF SGVPDRFSGS GSGTDFTLKI SRVEAEDLGI YYcFQGSHFP DATA SEQUENCE PTFGGGTKLE IKXXXXXXXX XXXXXXXEVQ LQQSGPELKK PGETVKIScK DATA SEQUENCE ATNYAFTDYS MHWVKQAPGG DLKYVGWINT ETDEPTFADD FKGRFAFSLD DATA SEQUENCE TSTSTAFLQI NNLKNEDTAT YFcVRDRHDY GEIFTYWGQG TTVTVSS 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.303 176.300 0.005 0.000 2.045 1 D CA 0.000 54.008 54.000 0.014 0.000 0.868 1 D CB 0.000 40.809 40.800 0.015 0.000 0.688 2 I N 2.897 123.461 120.570 -0.011 0.000 3.045 2 I HA -0.098 4.057 4.170 -0.024 0.000 0.306 2 I C 0.702 176.814 176.117 -0.007 0.000 1.232 2 I CA 0.518 61.808 61.300 -0.016 0.000 1.415 2 I CB 0.313 38.292 38.000 -0.035 0.000 1.364 2 I HN 0.214 nan 8.210 nan 0.000 0.538 3 L N 8.111 129.339 121.223 0.009 0.000 2.305 3 L HA 0.328 4.654 4.340 -0.024 0.000 0.281 3 L C -0.223 176.662 176.870 0.024 0.000 1.085 3 L CA -0.484 54.371 54.840 0.026 0.000 0.813 3 L CB 0.767 42.846 42.059 0.034 0.000 1.157 3 L HN 0.558 nan 8.230 nan 0.000 0.436 4 M N 4.036 123.658 119.600 0.035 0.000 2.072 4 M HA 0.301 4.766 4.480 -0.024 0.000 0.331 4 M C -0.541 175.801 176.300 0.069 0.000 1.004 4 M CA -0.335 54.985 55.300 0.033 0.000 0.952 4 M CB 1.061 33.667 32.600 0.011 0.000 1.511 4 M HN 0.374 nan 8.290 nan 0.000 0.422 5 T N 4.028 118.625 114.554 0.072 0.000 2.788 5 T HA 0.475 4.810 4.350 -0.024 0.000 0.296 5 T C 0.044 174.807 174.700 0.105 0.000 1.009 5 T CA -0.558 61.593 62.100 0.085 0.000 0.949 5 T CB 1.090 70.002 68.868 0.073 0.000 0.946 5 T HN 0.490 nan 8.240 nan 0.000 0.453 6 Q N 1.792 121.662 119.800 0.117 0.000 2.245 6 Q HA 0.588 4.913 4.340 -0.024 0.000 0.256 6 Q C -0.483 175.590 176.000 0.122 0.000 0.942 6 Q CA -0.726 55.169 55.803 0.153 0.000 0.896 6 Q CB 1.599 30.445 28.738 0.179 0.000 1.272 6 Q HN 0.457 nan 8.270 nan 0.000 0.442 7 T N 3.689 118.323 114.554 0.132 0.000 2.841 7 T HA 0.465 4.800 4.350 -0.024 0.000 0.285 7 T C -2.455 172.295 174.700 0.084 0.000 0.991 7 T CA -1.244 60.912 62.100 0.094 0.000 0.966 7 T CB 1.628 70.546 68.868 0.083 0.000 0.962 7 T HN 0.423 nan 8.240 nan 0.000 0.438 8 P HA 0.393 nan 4.420 nan 0.000 0.284 8 P C 0.674 177.997 177.300 0.039 0.000 1.292 8 P CA -0.749 62.387 63.100 0.060 0.000 0.800 8 P CB 1.667 33.405 31.700 0.064 0.000 1.188 9 L N -1.192 120.055 121.223 0.040 0.000 2.127 9 L HA 0.102 4.428 4.340 -0.024 0.000 0.203 9 L C 0.232 176.940 176.870 -0.269 0.000 1.080 9 L CA 1.181 55.975 54.840 -0.076 0.000 0.768 9 L CB -0.008 42.062 42.059 0.018 0.000 0.924 9 L HN 0.267 nan 8.230 nan 0.000 0.444 10 Y N -0.786 119.533 120.300 0.030 0.000 2.462 10 Y HA 0.462 4.997 4.550 -0.024 0.000 0.346 10 Y C -0.697 175.214 175.900 0.019 0.000 0.976 10 Y CA -0.881 57.234 58.100 0.025 0.000 1.044 10 Y CB 1.944 40.417 38.460 0.022 0.000 1.230 10 Y HN -0.210 nan 8.280 nan 0.000 0.455 11 L N 6.225 127.541 121.223 0.156 0.000 2.462 11 L HA 0.612 4.937 4.340 -0.024 0.000 0.255 11 L C -3.036 173.879 176.870 0.075 0.000 1.076 11 L CA -2.631 52.258 54.840 0.082 0.000 0.920 11 L CB 0.852 42.923 42.059 0.020 0.000 1.214 11 L HN 0.259 nan 8.230 nan 0.000 0.472 12 P HA 0.430 nan 4.420 nan 0.000 0.276 12 P C -0.988 176.326 177.300 0.023 0.000 1.235 12 P CA -0.062 63.068 63.100 0.050 0.000 0.772 12 P CB 1.331 33.053 31.700 0.037 0.000 0.871 13 V N -0.186 119.739 119.914 0.017 0.000 3.206 13 V HA 0.698 4.804 4.120 -0.024 0.000 0.305 13 V C -0.603 175.491 176.094 0.000 0.000 1.257 13 V CA -0.857 61.443 62.300 -0.000 0.000 1.057 13 V CB 2.006 33.820 31.823 -0.014 0.000 1.075 13 V HN 0.303 nan 8.190 nan 0.000 0.443 14 S N 1.400 117.095 115.700 -0.008 0.000 2.565 14 S HA 0.733 5.189 4.470 -0.024 0.000 0.290 14 S C -0.216 174.377 174.600 -0.012 0.000 1.150 14 S CA -0.668 57.528 58.200 -0.007 0.000 1.058 14 S CB 1.286 64.480 63.200 -0.010 0.000 1.032 14 S HN 0.724 nan 8.310 nan 0.000 0.510 15 L N 1.912 123.130 121.223 -0.008 0.000 2.485 15 L HA 0.298 4.623 4.340 -0.024 0.000 0.275 15 L C 1.570 178.426 176.870 -0.022 0.000 1.207 15 L CA 0.652 55.485 54.840 -0.012 0.000 0.855 15 L CB -0.211 41.845 42.059 -0.004 0.000 1.114 15 L HN 1.080 nan 8.230 nan 0.000 0.485 16 G N 0.965 109.745 108.800 -0.034 0.000 2.199 16 G HA2 -0.219 3.727 3.960 -0.024 0.000 0.254 16 G HA3 -0.219 3.727 3.960 -0.024 0.000 0.254 16 G C 0.127 174.996 174.900 -0.052 0.000 0.982 16 G CA -0.142 44.933 45.100 -0.042 0.000 0.632 16 G HN 0.628 nan 8.290 nan 0.000 0.529 17 D N 0.409 120.778 120.400 -0.052 0.000 2.354 17 D HA 0.420 5.045 4.640 -0.024 0.000 0.247 17 D C 0.680 176.930 176.300 -0.083 0.000 1.138 17 D CA -0.069 53.896 54.000 -0.058 0.000 0.958 17 D CB 0.818 41.590 40.800 -0.047 0.000 1.144 17 D HN 0.470 nan 8.370 nan 0.000 0.458 18 Q N -0.263 119.486 119.800 -0.084 0.000 2.306 18 Q HA 0.517 4.842 4.340 -0.024 0.000 0.241 18 Q C -1.462 174.470 176.000 -0.113 0.000 0.948 18 Q CA -0.577 55.161 55.803 -0.108 0.000 0.886 18 Q CB 1.018 29.701 28.738 -0.092 0.000 1.227 18 Q HN 0.491 nan 8.270 nan 0.000 0.457 19 A N 1.904 124.634 122.820 -0.151 0.000 2.486 19 A HA 0.639 4.944 4.320 -0.024 0.000 0.300 19 A C -1.420 176.052 177.584 -0.186 0.000 1.048 19 A CA -0.511 51.431 52.037 -0.158 0.000 0.696 19 A CB 2.222 21.109 19.000 -0.188 0.000 1.278 19 A HN 0.556 nan 8.150 nan 0.000 0.405 20 S N 1.295 116.900 115.700 -0.159 0.000 2.547 20 S HA 0.788 5.244 4.470 -0.024 0.000 0.281 20 S C -1.190 173.320 174.600 -0.150 0.000 1.118 20 S CA -0.453 57.649 58.200 -0.163 0.000 0.947 20 S CB 0.531 63.669 63.200 -0.104 0.000 1.053 20 S HN 0.609 nan 8.310 nan 0.000 0.482 21 I N 2.931 123.382 120.570 -0.198 0.000 2.545 21 I HA 0.433 4.589 4.170 -0.024 0.000 0.292 21 I C -0.073 176.069 176.117 0.042 0.000 1.040 21 I CA -0.548 60.691 61.300 -0.102 0.000 1.068 21 I CB 2.440 40.325 38.000 -0.191 0.000 1.251 21 I HN 0.473 nan 8.210 nan 0.000 0.424 22 S N 3.555 119.359 115.700 0.173 0.000 2.593 22 S HA 0.594 5.049 4.470 -0.024 0.000 0.297 22 S C -1.102 173.725 174.600 0.377 0.000 1.112 22 S CA -0.528 57.829 58.200 0.262 0.000 1.043 22 S CB 1.841 65.130 63.200 0.149 0.000 1.054 22 S HN 0.731 nan 8.310 nan 0.000 0.516 23 c N 3.568 122.401 118.600 0.388 0.000 2.642 23 c HA 0.714 5.270 4.570 -0.024 0.000 0.344 23 c C -0.794 173.437 174.090 0.235 0.000 1.110 23 c CA -0.632 55.860 56.329 0.271 0.000 1.298 23 c CB 0.571 43.153 42.510 0.120 0.000 1.827 23 c HN 1.039 nan 8.230 nan 0.000 0.467 24 R N 3.871 124.466 120.500 0.158 0.000 2.534 24 R HA 0.703 5.028 4.340 -0.024 0.000 0.301 24 R C -0.236 176.131 176.300 0.110 0.000 0.961 24 R CA 0.019 56.203 56.100 0.141 0.000 0.871 24 R CB 1.745 32.102 30.300 0.094 0.000 1.170 24 R HN 0.928 nan 8.270 nan 0.000 0.446 25 S N 1.676 117.453 115.700 0.129 0.000 2.578 25 S HA 0.123 4.579 4.470 -0.024 0.000 0.283 25 S C 0.912 175.550 174.600 0.063 0.000 1.195 25 S CA -0.527 57.721 58.200 0.080 0.000 1.050 25 S CB 1.826 65.082 63.200 0.092 0.000 1.012 25 S HN 0.717 nan 8.310 nan 0.000 0.511 26 S N 1.192 116.916 115.700 0.039 0.000 2.547 26 S HA 0.043 4.499 4.470 -0.024 0.000 0.235 26 S C 0.346 174.959 174.600 0.022 0.000 0.980 26 S CA 0.220 58.437 58.200 0.028 0.000 0.941 26 S CB -0.547 62.665 63.200 0.020 0.000 0.763 26 S HN 0.807 nan 8.310 nan 0.000 0.532 27 Q N 0.319 120.137 119.800 0.030 0.000 2.565 27 Q HA 0.433 4.759 4.340 -0.024 0.000 0.294 27 Q C -0.880 175.156 176.000 0.061 0.000 1.005 27 Q CA -0.715 55.102 55.803 0.023 0.000 0.771 27 Q CB 1.739 30.468 28.738 -0.015 0.000 1.486 27 Q HN 0.349 nan 8.270 nan 0.000 0.422 28 T N -1.368 113.221 114.554 0.059 0.000 2.900 28 T HA 0.444 4.779 4.350 -0.024 0.000 0.307 28 T C 0.609 175.401 174.700 0.155 0.000 1.065 28 T CA -0.366 61.795 62.100 0.102 0.000 1.105 28 T CB 0.068 68.982 68.868 0.076 0.000 0.979 28 T HN 0.591 nan 8.240 nan 0.000 0.544 29 I N -1.032 119.651 120.570 0.189 0.000 2.998 29 I HA 0.492 4.647 4.170 -0.024 0.000 0.338 29 I C -0.903 175.271 176.117 0.095 0.000 1.413 29 I CA -1.095 60.316 61.300 0.185 0.000 0.880 29 I CB 0.474 38.514 38.000 0.068 0.000 2.051 29 I HN 0.255 nan 8.210 nan 0.000 0.561 30 V N 2.142 122.138 119.914 0.136 0.000 2.439 30 V HA 0.301 4.406 4.120 -0.024 0.000 0.282 30 V C 0.359 176.465 176.094 0.019 0.000 1.039 30 V CA -0.351 61.980 62.300 0.051 0.000 0.913 30 V CB 1.201 33.061 31.823 0.062 0.000 0.983 30 V HN 0.462 nan 8.190 nan 0.000 0.460 31 H N 3.635 122.623 119.070 -0.136 0.000 2.551 31 H HA 0.196 4.738 4.556 -0.024 0.000 0.358 31 H C 1.074 176.398 175.328 -0.008 0.000 1.151 31 H CA 0.320 56.301 56.048 -0.111 0.000 1.374 31 H CB 0.978 30.739 29.762 -0.001 0.000 1.473 31 H HN 0.734 nan 8.280 nan 0.000 0.574 32 N N 1.686 120.236 118.700 -0.250 0.000 2.322 32 N HA -0.244 4.481 4.740 -0.024 0.000 0.189 32 N C 0.894 176.487 175.510 0.138 0.000 1.012 32 N CA 1.303 54.326 53.050 -0.045 0.000 0.880 32 N CB 0.053 38.462 38.487 -0.130 0.000 0.967 32 N HN 0.594 nan 8.380 nan 0.000 0.439 33 N N -0.451 118.480 118.700 0.386 0.000 2.398 33 N HA 0.073 4.798 4.740 -0.024 0.000 0.188 33 N C 1.077 176.654 175.510 0.112 0.000 1.122 33 N CA 0.867 54.055 53.050 0.231 0.000 0.866 33 N CB 0.303 38.923 38.487 0.222 0.000 0.970 33 N HN 0.181 nan 8.380 nan 0.000 0.462 34 G N -0.850 108.008 108.800 0.096 0.000 2.194 34 G HA2 -0.268 3.678 3.960 -0.024 0.000 0.236 34 G HA3 -0.268 3.678 3.960 -0.024 0.000 0.236 34 G C -0.405 174.468 174.900 -0.045 0.000 0.987 34 G CA -0.114 45.000 45.100 0.023 0.000 0.635 34 G HN 0.531 nan 8.290 nan 0.000 0.520 35 N N 0.352 118.980 118.700 -0.121 0.000 2.515 35 N HA 0.542 5.268 4.740 -0.024 0.000 0.279 35 N C -0.682 174.556 175.510 -0.454 0.000 1.164 35 N CA 0.154 52.986 53.050 -0.362 0.000 0.982 35 N CB 0.836 38.917 38.487 -0.677 0.000 1.170 35 N HN 0.067 nan 8.380 nan 0.000 0.474 36 T N 2.056 116.338 114.554 -0.454 0.000 2.893 36 T HA 0.190 4.526 4.350 -0.024 0.000 0.324 36 T C -0.717 173.733 174.700 -0.418 0.000 1.082 36 T CA -0.378 61.531 62.100 -0.319 0.000 0.983 36 T CB -0.111 68.703 68.868 -0.091 0.000 1.005 36 T HN 0.332 nan 8.240 nan 0.000 0.475 37 Y N 3.022 123.241 120.300 -0.136 0.000 2.851 37 Y HA 0.367 4.903 4.550 -0.024 0.000 0.369 37 Y C 0.271 176.041 175.900 -0.217 0.000 1.226 37 Y CA -1.026 56.984 58.100 -0.150 0.000 1.949 37 Y CB -0.396 37.959 38.460 -0.174 0.000 2.059 37 Y HN 0.494 nan 8.280 nan 0.000 0.420 38 L N 2.058 123.163 121.223 -0.198 0.000 2.265 38 L HA 0.440 4.766 4.340 -0.024 0.000 0.289 38 L C -0.416 176.325 176.870 -0.216 0.000 1.033 38 L CA -0.065 54.546 54.840 -0.381 0.000 0.814 38 L CB 0.605 42.135 42.059 -0.882 0.000 1.203 38 L HN 0.333 nan 8.230 nan 0.000 0.423 39 E N 3.496 123.624 120.200 -0.119 0.000 2.281 39 E HA 0.422 4.757 4.350 -0.024 0.000 0.262 39 E C -1.775 174.664 176.600 -0.268 0.000 0.933 39 E CA -0.692 55.634 56.400 -0.125 0.000 0.809 39 E CB 1.679 31.294 29.700 -0.141 0.000 1.242 39 E HN 0.480 nan 8.360 nan 0.000 0.418 40 W N 0.622 121.789 121.300 -0.221 0.000 2.839 40 W HA 0.412 5.057 4.660 -0.024 0.000 0.334 40 W C -1.132 175.201 176.519 -0.310 0.000 1.064 40 W CA -0.427 56.873 57.345 -0.074 0.000 1.236 40 W CB 1.136 30.618 29.460 0.037 0.000 1.405 40 W HN 0.430 nan 8.180 nan 0.000 0.478 41 Y N 2.777 123.276 120.300 0.332 0.000 2.524 41 Y HA 0.689 5.226 4.550 -0.023 0.000 0.344 41 Y C -0.563 175.343 175.900 0.011 0.000 1.012 41 Y CA -1.422 56.729 58.100 0.085 0.000 1.068 41 Y CB 1.807 40.262 38.460 -0.008 0.000 1.249 41 Y HN 0.190 nan 8.280 nan 0.000 0.468 42 L N 2.691 123.873 121.223 -0.067 0.000 2.362 42 L HA 0.573 4.898 4.340 -0.024 0.000 0.275 42 L C -1.182 175.526 176.870 -0.270 0.000 0.998 42 L CA -0.545 54.059 54.840 -0.393 0.000 0.820 42 L CB 1.967 43.704 42.059 -0.537 0.000 1.270 42 L HN 0.745 nan 8.230 nan 0.000 0.415 43 Q N 3.463 123.120 119.800 -0.238 0.000 2.292 43 Q HA 0.473 4.798 4.340 -0.024 0.000 0.270 43 Q C -1.274 174.642 176.000 -0.140 0.000 1.024 43 Q CA -0.870 54.819 55.803 -0.189 0.000 0.768 43 Q CB 1.689 30.352 28.738 -0.124 0.000 1.250 43 Q HN 0.613 nan 8.270 nan 0.000 0.447 44 K N 3.777 124.107 120.400 -0.117 0.000 2.144 44 K HA 0.417 4.722 4.320 -0.024 0.000 0.270 44 K C -2.549 174.031 176.600 -0.033 0.000 1.005 44 K CA -1.822 54.427 56.287 -0.064 0.000 0.932 44 K CB 0.774 33.246 32.500 -0.046 0.000 1.021 44 K HN 0.422 nan 8.250 nan 0.000 0.462 45 P HA -0.025 nan 4.420 nan 0.000 0.260 45 P C 0.426 177.736 177.300 0.017 0.000 1.172 45 P CA 1.025 64.132 63.100 0.011 0.000 0.760 45 P CB 0.440 32.151 31.700 0.018 0.000 0.773 46 G N 1.749 110.567 108.800 0.030 0.000 2.212 46 G HA2 -0.277 3.669 3.960 -0.024 0.000 0.266 46 G HA3 -0.277 3.669 3.960 -0.024 0.000 0.266 46 G C 0.278 175.209 174.900 0.052 0.000 0.978 46 G CA -0.012 45.113 45.100 0.041 0.000 0.632 46 G HN 0.564 nan 8.290 nan 0.000 0.537 47 Q N -0.010 119.806 119.800 0.028 0.000 2.293 47 Q HA 0.666 4.991 4.340 -0.024 0.000 0.216 47 Q C 0.262 176.259 176.000 -0.004 0.000 1.003 47 Q CA -0.069 55.744 55.803 0.015 0.000 0.995 47 Q CB 1.213 29.933 28.738 -0.030 0.000 1.172 47 Q HN 0.450 nan 8.270 nan 0.000 0.518 48 S N 0.385 116.038 115.700 -0.078 0.000 2.651 48 S HA 0.528 4.983 4.470 -0.024 0.000 0.291 48 S C -2.538 171.686 174.600 -0.625 0.000 1.141 48 S CA -1.564 56.428 58.200 -0.347 0.000 1.027 48 S CB 1.010 64.094 63.200 -0.195 0.000 1.043 48 S HN 0.297 nan 8.310 nan 0.000 0.530 49 P HA 0.115 nan 4.420 nan 0.000 0.267 49 P C -0.858 175.875 177.300 -0.944 0.000 1.200 49 P CA -0.113 62.318 63.100 -1.114 0.000 0.772 49 P CB 0.180 30.767 31.700 -1.854 0.000 0.855 50 Q N 1.896 121.433 119.800 -0.437 0.000 2.356 50 Q HA 0.468 4.794 4.340 -0.024 0.000 0.270 50 Q C -1.070 174.872 176.000 -0.097 0.000 1.058 50 Q CA -1.009 54.650 55.803 -0.240 0.000 0.802 50 Q CB 1.537 30.177 28.738 -0.163 0.000 1.303 50 Q HN 0.339 nan 8.270 nan 0.000 0.444 51 L N 4.686 125.809 121.223 -0.165 0.000 2.410 51 L HA 0.112 4.437 4.340 -0.024 0.000 0.273 51 L C -0.070 176.619 176.870 -0.302 0.000 1.144 51 L CA 0.153 54.728 54.840 -0.442 0.000 0.863 51 L CB 0.574 42.199 42.059 -0.723 0.000 1.140 51 L HN 0.921 nan 8.230 nan 0.000 0.463 52 L N 5.591 126.662 121.223 -0.253 0.000 2.433 52 L HA 0.266 4.591 4.340 -0.024 0.000 0.200 52 L C 0.081 176.958 176.870 0.012 0.000 1.059 52 L CA 0.220 54.983 54.840 -0.129 0.000 0.835 52 L CB 0.454 42.397 42.059 -0.192 0.000 1.076 52 L HN 0.481 nan 8.230 nan 0.000 0.481 53 I N -0.368 120.225 120.570 0.037 0.000 2.647 53 I HA 0.302 4.457 4.170 -0.024 0.000 0.295 53 I C -1.169 175.007 176.117 0.099 0.000 1.078 53 I CA -0.623 60.743 61.300 0.109 0.000 1.048 53 I CB 1.890 40.020 38.000 0.216 0.000 1.239 53 I HN 0.017 nan 8.210 nan 0.000 0.421 54 Y N 2.165 122.478 120.300 0.022 0.000 2.581 54 Y HA 0.563 5.099 4.550 -0.024 0.000 0.345 54 Y C 0.274 176.191 175.900 0.027 0.000 1.036 54 Y CA -1.686 56.411 58.100 -0.006 0.000 1.042 54 Y CB 1.236 39.690 38.460 -0.010 0.000 1.289 54 Y HN 0.591 nan 8.280 nan 0.000 0.471 55 K N 2.054 122.491 120.400 0.061 0.000 3.035 55 K HA -0.241 4.064 4.320 -0.024 0.000 0.262 55 K C 0.226 176.767 176.600 -0.098 0.000 1.024 55 K CA 0.948 57.201 56.287 -0.057 0.000 0.748 55 K CB -1.291 31.187 32.500 -0.036 0.000 1.247 55 K HN 0.884 nan 8.250 nan 0.000 0.482 56 V N -3.437 116.440 119.914 -0.062 0.000 0.449 56 V HA -0.444 3.661 4.120 -0.024 0.000 0.092 56 V C 0.938 177.094 176.094 0.105 0.000 2.531 56 V CA 2.629 64.955 62.300 0.044 0.000 3.708 56 V CB -1.329 30.584 31.823 0.149 0.000 0.981 56 V HN 0.813 nan 8.190 nan 0.000 1.031 57 S N -1.516 114.177 115.700 -0.012 0.000 2.960 57 S HA 0.310 4.765 4.470 -0.024 0.000 0.256 57 S C -0.077 174.453 174.600 -0.117 0.000 1.017 57 S CA -0.100 58.090 58.200 -0.017 0.000 1.144 57 S CB 0.223 63.429 63.200 0.011 0.000 1.109 57 S HN 0.643 nan 8.310 nan 0.000 0.638 58 N N 2.394 120.912 118.700 -0.304 0.000 2.419 58 N HA 0.335 5.060 4.740 -0.024 0.000 0.277 58 N C -0.687 174.628 175.510 -0.325 0.000 1.006 58 N CA -0.384 52.413 53.050 -0.421 0.000 0.923 58 N CB 1.279 39.258 38.487 -0.848 0.000 1.140 58 N HN 0.306 nan 8.380 nan 0.000 0.488 59 R N 1.152 121.610 120.500 -0.070 0.000 2.491 59 R HA 0.145 4.471 4.340 -0.024 0.000 0.283 59 R C 0.172 176.618 176.300 0.243 0.000 1.072 59 R CA -0.293 55.853 56.100 0.076 0.000 1.048 59 R CB 0.532 30.878 30.300 0.076 0.000 0.983 59 R HN 0.439 nan 8.270 nan 0.000 0.450 60 F N 1.192 121.243 119.950 0.168 0.000 2.403 60 F HA 0.080 4.593 4.527 -0.024 0.000 0.320 60 F C 0.233 176.080 175.800 0.078 0.000 1.176 60 F CA -0.212 57.905 58.000 0.195 0.000 1.206 60 F CB 0.810 39.842 39.000 0.053 0.000 1.235 60 F HN 0.417 nan 8.300 nan 0.000 0.565 61 S N 2.036 117.080 115.700 -1.093 0.000 2.558 61 S HA 0.345 4.800 4.470 -0.024 0.000 0.293 61 S C 1.003 175.321 174.600 -0.471 0.000 1.292 61 S CA 0.498 58.233 58.200 -0.774 0.000 1.063 61 S CB 0.072 62.718 63.200 -0.923 0.000 0.831 61 S HN 1.437 nan 8.310 nan 0.000 0.499 62 G N 1.351 110.031 108.800 -0.200 0.000 2.212 62 G HA2 -0.269 3.676 3.960 -0.024 0.000 0.266 62 G HA3 -0.269 3.676 3.960 -0.024 0.000 0.266 62 G C 0.148 175.045 174.900 -0.005 0.000 0.978 62 G CA 0.098 45.154 45.100 -0.074 0.000 0.632 62 G HN 0.769 nan 8.290 nan 0.000 0.537 63 V N 4.083 124.000 119.914 0.005 0.000 2.455 63 V HA 0.378 4.484 4.120 -0.024 0.000 0.273 63 V C -0.763 175.399 176.094 0.113 0.000 1.045 63 V CA -1.066 61.262 62.300 0.045 0.000 0.976 63 V CB 1.079 32.916 31.823 0.024 0.000 0.993 63 V HN 0.316 nan 8.190 nan 0.000 0.475 64 P HA 0.052 nan 4.420 nan 0.000 0.268 64 P C 0.035 177.472 177.300 0.228 0.000 1.208 64 P CA -0.148 63.070 63.100 0.197 0.000 0.777 64 P CB 0.655 32.482 31.700 0.212 0.000 0.875 65 D N 1.365 121.833 120.400 0.114 0.000 2.371 65 D HA -0.133 4.492 4.640 -0.024 0.000 0.234 65 D C 1.318 177.633 176.300 0.024 0.000 1.049 65 D CA 0.434 54.480 54.000 0.076 0.000 0.907 65 D CB -0.462 40.359 40.800 0.035 0.000 0.891 65 D HN 0.466 nan 8.370 nan 0.000 0.531 66 R N -0.769 119.715 120.500 -0.027 0.000 2.275 66 R HA 0.112 4.438 4.340 -0.024 0.000 0.199 66 R C -0.235 175.882 176.300 -0.305 0.000 0.989 66 R CA -0.018 55.966 56.100 -0.193 0.000 1.016 66 R CB -0.431 29.686 30.300 -0.305 0.000 0.918 66 R HN 0.045 nan 8.270 nan 0.000 0.473 67 F N 2.081 122.006 119.950 -0.041 0.000 2.408 67 F HA 0.316 4.829 4.527 -0.024 0.000 0.344 67 F C 0.367 176.123 175.800 -0.073 0.000 1.112 67 F CA -0.469 57.491 58.000 -0.067 0.000 1.096 67 F CB 1.763 40.744 39.000 -0.031 0.000 1.129 67 F HN 0.030 nan 8.300 nan 0.000 0.486 68 S N 1.464 117.195 115.700 0.051 0.000 2.540 68 S HA 0.889 5.344 4.470 -0.024 0.000 0.275 68 S C -0.680 173.898 174.600 -0.038 0.000 1.123 68 S CA -0.852 57.352 58.200 0.006 0.000 0.907 68 S CB 1.678 64.862 63.200 -0.027 0.000 1.081 68 S HN 0.925 nan 8.310 nan 0.000 0.476 69 G N 0.757 109.558 108.800 0.003 0.000 2.495 69 G HA2 0.745 4.690 3.960 -0.024 0.000 0.318 69 G HA3 0.745 4.690 3.960 -0.024 0.000 0.318 69 G C -0.561 174.402 174.900 0.105 0.000 1.257 69 G CA -0.452 44.679 45.100 0.052 0.000 0.962 69 G HN 1.536 nan 8.290 nan 0.000 0.483 70 S N -0.231 115.574 115.700 0.175 0.000 2.752 70 S HA 0.968 5.424 4.470 -0.024 0.000 0.284 70 S C 0.043 174.780 174.600 0.227 0.000 1.189 70 S CA 0.095 58.387 58.200 0.153 0.000 0.835 70 S CB 1.567 64.804 63.200 0.061 0.000 1.192 70 S HN 2.605 nan 8.310 nan 0.000 0.506 71 G N -0.206 108.633 108.800 0.066 0.000 2.384 71 G HA2 0.474 4.420 3.960 -0.024 0.000 0.668 71 G HA3 0.474 4.420 3.960 -0.024 0.000 0.668 71 G C -0.561 174.146 174.900 -0.321 0.000 1.280 71 G CA 0.251 45.240 45.100 -0.185 0.000 0.992 71 G HN 2.459 nan 8.290 nan 0.000 0.512 72 S N -2.011 113.242 115.700 -0.745 0.000 2.627 72 S HA 0.857 5.312 4.470 -0.024 0.000 0.268 72 S C 1.261 175.563 174.600 -0.496 0.000 1.130 72 S CA 0.663 58.590 58.200 -0.456 0.000 0.819 72 S CB 1.061 64.163 63.200 -0.164 0.000 1.100 72 S HN 3.036 nan 8.310 nan 0.000 0.465 73 G N 1.601 110.304 108.800 -0.161 0.000 2.793 73 G HA2 -0.382 3.563 3.960 -0.024 0.000 0.334 73 G HA3 -0.382 3.563 3.960 -0.024 0.000 0.334 73 G C 0.947 175.831 174.900 -0.027 0.000 1.186 73 G CA 2.085 47.145 45.100 -0.068 0.000 0.960 73 G HN 2.377 nan 8.290 nan 0.000 0.562 74 T N -2.541 111.953 114.554 -0.101 0.000 3.043 74 T HA 0.438 4.774 4.350 -0.024 0.000 0.272 74 T C -0.034 174.638 174.700 -0.047 0.000 0.990 74 T CA 1.102 63.214 62.100 0.021 0.000 0.897 74 T CB 0.753 69.643 68.868 0.037 0.000 1.111 74 T HN 0.492 nan 8.240 nan 0.000 0.529 75 D N 0.683 120.890 120.400 -0.322 0.000 2.381 75 D HA 0.553 5.178 4.640 -0.024 0.000 0.235 75 D C -1.468 174.536 176.300 -0.494 0.000 1.068 75 D CA -0.676 53.181 54.000 -0.239 0.000 0.832 75 D CB 0.689 41.397 40.800 -0.154 0.000 1.101 75 D HN 0.205 nan 8.370 nan 0.000 0.515 76 F N 1.036 121.059 119.950 0.122 0.000 2.551 76 F HA 0.501 5.013 4.527 -0.024 0.000 0.316 76 F C 0.459 176.461 175.800 0.336 0.000 1.089 76 F CA -0.586 57.539 58.000 0.209 0.000 0.915 76 F CB 2.533 41.648 39.000 0.192 0.000 1.186 76 F HN -0.035 nan 8.300 nan 0.000 0.456 77 T N 3.599 118.436 114.554 0.471 0.000 2.886 77 T HA 0.530 4.866 4.350 -0.024 0.000 0.292 77 T C -1.608 173.097 174.700 0.008 0.000 1.012 77 T CA -0.492 61.758 62.100 0.250 0.000 0.982 77 T CB 1.761 70.680 68.868 0.085 0.000 1.018 77 T HN 0.424 nan 8.240 nan 0.000 0.451 78 L N 3.389 124.346 121.223 -0.443 0.000 2.287 78 L HA 0.639 4.965 4.340 -0.024 0.000 0.287 78 L C -0.632 175.969 176.870 -0.448 0.000 1.022 78 L CA -0.145 54.216 54.840 -0.798 0.000 0.814 78 L CB 0.671 41.695 42.059 -1.725 0.000 1.217 78 L HN 0.466 nan 8.230 nan 0.000 0.420 79 K N 5.991 126.217 120.400 -0.290 0.000 2.259 79 K HA 0.631 4.936 4.320 -0.024 0.000 0.249 79 K C -1.266 175.181 176.600 -0.255 0.000 0.942 79 K CA -0.655 55.492 56.287 -0.233 0.000 0.816 79 K CB 2.227 34.633 32.500 -0.156 0.000 1.155 79 K HN 0.564 nan 8.250 nan 0.000 0.428 80 I N 2.346 122.731 120.570 -0.308 0.000 2.448 80 I HA 0.024 4.179 4.170 -0.024 0.000 0.281 80 I C 1.323 177.259 176.117 -0.302 0.000 1.027 80 I CA -0.359 60.678 61.300 -0.437 0.000 1.111 80 I CB 1.768 39.462 38.000 -0.511 0.000 1.236 80 I HN 0.742 nan 8.210 nan 0.000 0.452 81 S N 5.202 120.744 115.700 -0.264 0.000 2.370 81 S HA -0.068 4.387 4.470 -0.024 0.000 0.226 81 S C 0.940 175.445 174.600 -0.159 0.000 1.033 81 S CA 0.906 59.000 58.200 -0.176 0.000 1.011 81 S CB -0.025 63.091 63.200 -0.139 0.000 0.852 81 S HN 0.637 nan 8.310 nan 0.000 0.457 82 R N 0.308 120.695 120.500 -0.187 0.000 2.510 82 R HA 0.587 4.913 4.340 -0.024 0.000 0.294 82 R C -1.730 174.471 176.300 -0.165 0.000 1.056 82 R CA -0.312 55.703 56.100 -0.141 0.000 0.918 82 R CB 2.082 32.319 30.300 -0.105 0.000 1.187 82 R HN 0.120 nan 8.270 nan 0.000 0.437 83 V N 3.552 123.388 119.914 -0.130 0.000 2.488 83 V HA 0.235 4.341 4.120 -0.024 0.000 0.277 83 V C 0.339 176.401 176.094 -0.054 0.000 1.046 83 V CA -0.015 62.221 62.300 -0.107 0.000 0.986 83 V CB 1.071 32.849 31.823 -0.075 0.000 0.989 83 V HN 0.667 nan 8.190 nan 0.000 0.475 84 E N 2.549 122.731 120.200 -0.030 0.000 2.249 84 E HA 0.602 4.938 4.350 -0.024 0.000 0.263 84 E C 0.972 177.594 176.600 0.037 0.000 0.950 84 E CA -0.338 56.064 56.400 0.003 0.000 0.827 84 E CB 1.885 31.589 29.700 0.007 0.000 1.220 84 E HN 0.619 nan 8.360 nan 0.000 0.411 85 A N 1.863 124.704 122.820 0.035 0.000 1.917 85 A HA -0.247 4.058 4.320 -0.024 0.000 0.219 85 A C 1.794 179.415 177.584 0.061 0.000 1.182 85 A CA 1.996 54.059 52.037 0.044 0.000 0.633 85 A CB -0.641 18.378 19.000 0.032 0.000 0.819 85 A HN 0.748 nan 8.150 nan 0.000 0.448 86 E N 0.220 120.460 120.200 0.067 0.000 2.401 86 E HA -0.205 4.131 4.350 -0.024 0.000 0.199 86 E C 0.171 176.842 176.600 0.117 0.000 1.023 86 E CA 1.367 57.814 56.400 0.078 0.000 0.859 86 E CB -0.529 29.218 29.700 0.078 0.000 0.780 86 E HN 0.586 nan 8.360 nan 0.000 0.523 87 D N 0.856 121.351 120.400 0.157 0.000 2.348 87 D HA 0.124 4.750 4.640 -0.024 0.000 0.211 87 D C 0.703 177.159 176.300 0.259 0.000 0.998 87 D CA 0.079 54.243 54.000 0.273 0.000 0.873 87 D CB 0.186 41.160 40.800 0.291 0.000 0.925 87 D HN 0.221 nan 8.370 nan 0.000 0.524 88 L N 0.408 121.724 121.223 0.154 0.000 2.426 88 L HA 0.440 4.765 4.340 -0.024 0.000 0.271 88 L C 1.262 178.174 176.870 0.070 0.000 1.169 88 L CA 0.155 55.076 54.840 0.135 0.000 0.836 88 L CB 0.813 42.924 42.059 0.087 0.000 1.112 88 L HN 0.080 nan 8.230 nan 0.000 0.465 89 G N 2.990 111.829 108.800 0.064 0.000 2.356 89 G HA2 0.158 4.103 3.960 -0.024 0.000 0.266 89 G HA3 0.158 4.103 3.960 -0.024 0.000 0.266 89 G C -1.545 173.317 174.900 -0.064 0.000 1.312 89 G CA -0.942 44.135 45.100 -0.037 0.000 0.922 89 G HN 0.384 nan 8.290 nan 0.000 0.480 90 I N 0.751 121.215 120.570 -0.177 0.000 2.354 90 I HA 0.462 4.617 4.170 -0.024 0.000 0.292 90 I C -0.922 174.956 176.117 -0.398 0.000 0.989 90 I CA -0.691 60.456 61.300 -0.255 0.000 1.188 90 I CB 1.471 39.268 38.000 -0.338 0.000 1.342 90 I HN 0.387 nan 8.210 nan 0.000 0.457 91 Y N 5.614 125.784 120.300 -0.217 0.000 2.330 91 Y HA 0.479 5.015 4.550 -0.023 0.000 0.336 91 Y C -0.700 175.179 175.900 -0.036 0.000 1.036 91 Y CA -0.332 57.768 58.100 0.000 0.000 1.125 91 Y CB 1.009 39.545 38.460 0.125 0.000 1.194 91 Y HN 0.332 nan 8.280 nan 0.000 0.469 92 Y N 1.730 122.282 120.300 0.420 0.000 2.409 92 Y HA 0.526 5.061 4.550 -0.024 0.000 0.343 92 Y C 0.195 176.318 175.900 0.371 0.000 0.973 92 Y CA -1.374 56.949 58.100 0.371 0.000 1.064 92 Y CB 1.241 39.890 38.460 0.314 0.000 1.207 92 Y HN 0.732 nan 8.280 nan 0.000 0.452 93 c N 1.148 119.862 118.600 0.190 0.000 2.328 93 c HA 0.879 5.435 4.570 -0.024 0.000 0.378 93 c C -0.669 173.442 174.090 0.036 0.000 1.249 93 c CA -1.191 54.885 56.329 -0.422 0.000 2.204 93 c CB 0.929 42.781 42.510 -1.097 0.000 2.218 93 c HN 0.844 nan 8.230 nan 0.000 0.564 94 F N 1.055 120.793 119.950 -0.352 0.000 2.688 94 F HA 0.558 5.070 4.527 -0.025 0.000 0.308 94 F C -1.562 174.015 175.800 -0.371 0.000 1.117 94 F CA -0.379 57.419 58.000 -0.335 0.000 0.976 94 F CB 1.418 40.267 39.000 -0.251 0.000 1.291 94 F HN 0.889 nan 8.300 nan 0.000 0.439 95 Q N 3.120 122.215 119.800 -1.174 0.000 2.356 95 Q HA 0.717 5.043 4.340 -0.024 0.000 0.270 95 Q C -0.698 174.509 176.000 -1.321 0.000 1.058 95 Q CA -0.491 54.782 55.803 -0.884 0.000 0.802 95 Q CB 1.974 30.421 28.738 -0.486 0.000 1.303 95 Q HN 0.902 nan 8.270 nan 0.000 0.444 96 G N 0.880 109.238 108.800 -0.737 0.000 3.528 96 G HA2 0.070 4.016 3.960 -0.024 0.000 0.266 96 G HA3 0.070 4.016 3.960 -0.024 0.000 0.266 96 G C 0.558 175.304 174.900 -0.256 0.000 1.004 96 G CA 0.057 44.815 45.100 -0.570 0.000 0.853 96 G HN 0.553 nan 8.290 nan 0.000 0.501 97 S N 0.281 115.913 115.700 -0.114 0.000 2.368 97 S HA -0.002 4.453 4.470 -0.024 0.000 0.225 97 S C 0.471 174.906 174.600 -0.276 0.000 1.030 97 S CA 0.773 58.958 58.200 -0.025 0.000 0.999 97 S CB -0.127 62.941 63.200 -0.220 0.000 0.844 97 S HN 0.616 nan 8.310 nan 0.000 0.459 98 H N -1.412 117.663 119.070 0.010 0.000 2.609 98 H HA 0.386 4.928 4.556 -0.024 0.000 0.344 98 H C -0.886 174.447 175.328 0.009 0.000 1.040 98 H CA -0.843 55.220 56.048 0.024 0.000 1.216 98 H CB 0.907 30.668 29.762 -0.002 0.000 1.529 98 H HN 0.162 nan 8.280 nan 0.000 0.519 99 F N 5.711 125.705 119.950 0.074 0.000 2.529 99 F HA 0.217 4.729 4.527 -0.025 0.000 0.365 99 F C -1.773 174.082 175.800 0.092 0.000 1.102 99 F CA -1.520 56.513 58.000 0.055 0.000 1.271 99 F CB 0.671 39.746 39.000 0.126 0.000 1.120 99 F HN 0.392 nan 8.300 nan 0.000 0.579 100 P HA 0.248 nan 4.420 nan 0.000 0.282 100 P C -2.900 174.094 177.300 -0.510 0.000 1.249 100 P CA -1.615 60.809 63.100 -1.126 0.000 0.806 100 P CB 0.716 31.961 31.700 -0.758 0.000 0.984 101 P HA 0.063 nan 4.420 nan 0.000 0.271 101 P C -0.276 176.825 177.300 -0.332 0.000 1.216 101 P CA 0.351 63.130 63.100 -0.536 0.000 0.776 101 P CB 0.421 31.798 31.700 -0.539 0.000 0.881 102 T N -0.115 114.153 114.554 -0.476 0.000 2.908 102 T HA 0.673 5.009 4.350 -0.024 0.000 0.290 102 T C -0.602 173.953 174.700 -0.242 0.000 1.034 102 T CA -0.626 61.372 62.100 -0.170 0.000 1.010 102 T CB 0.837 69.652 68.868 -0.087 0.000 1.068 102 T HN 0.075 nan 8.240 nan 0.000 0.481 103 F N 0.612 120.635 119.950 0.122 0.000 2.450 103 F HA 0.655 5.168 4.527 -0.023 0.000 0.332 103 F C 1.310 177.191 175.800 0.136 0.000 1.093 103 F CA -0.476 57.640 58.000 0.195 0.000 1.003 103 F CB 1.531 40.631 39.000 0.167 0.000 1.151 103 F HN 1.014 nan 8.300 nan 0.000 0.474 104 G N 0.553 109.550 108.800 0.328 0.000 2.684 104 G HA2 0.341 4.286 3.960 -0.024 0.000 0.255 104 G HA3 0.341 4.286 3.960 -0.024 0.000 0.255 104 G C 0.989 176.093 174.900 0.341 0.000 1.219 104 G CA -0.199 45.044 45.100 0.237 0.000 0.901 104 G HN 0.936 nan 8.290 nan 0.000 0.548 105 G N -1.482 107.463 108.800 0.242 0.000 2.920 105 G HA2 0.501 4.447 3.960 -0.024 0.000 0.208 105 G HA3 0.501 4.447 3.960 -0.024 0.000 0.208 105 G C 0.924 175.941 174.900 0.194 0.000 1.159 105 G CA 0.891 46.131 45.100 0.233 0.000 0.784 105 G HN 1.953 nan 8.290 nan 0.000 0.535 106 G N -1.680 107.186 108.800 0.110 0.000 2.675 106 G HA2 0.189 4.135 3.960 -0.024 0.000 0.686 106 G HA3 0.189 4.135 3.960 -0.024 0.000 0.686 106 G C -0.655 174.137 174.900 -0.179 0.000 1.215 106 G CA -0.386 44.532 45.100 -0.302 0.000 0.777 106 G HN 0.622 nan 8.290 nan 0.000 0.638 107 T N 1.418 115.871 114.554 -0.169 0.000 2.928 107 T HA 0.517 4.852 4.350 -0.024 0.000 0.296 107 T C 0.004 174.656 174.700 -0.081 0.000 1.000 107 T CA -0.643 61.404 62.100 -0.088 0.000 0.989 107 T CB 1.707 70.604 68.868 0.049 0.000 1.005 107 T HN 0.732 nan 8.240 nan 0.000 0.442 108 K N 3.653 123.951 120.400 -0.170 0.000 2.267 108 K HA 0.435 4.741 4.320 -0.024 0.000 0.282 108 K C -0.676 175.967 176.600 0.071 0.000 1.078 108 K CA -0.747 55.502 56.287 -0.064 0.000 0.903 108 K CB 0.383 32.805 32.500 -0.130 0.000 1.111 108 K HN 0.345 nan 8.250 nan 0.000 0.475 109 L N 5.752 127.066 121.223 0.153 0.000 2.260 109 L HA 0.245 4.570 4.340 -0.024 0.000 0.289 109 L C -0.805 176.142 176.870 0.129 0.000 1.057 109 L CA 0.503 55.431 54.840 0.147 0.000 0.811 109 L CB 0.506 42.705 42.059 0.233 0.000 1.184 109 L HN 0.756 nan 8.230 nan 0.000 0.429 110 E N 4.472 124.734 120.200 0.104 0.000 2.416 110 E HA 0.545 4.881 4.350 -0.024 0.000 0.273 110 E C -0.852 175.785 176.600 0.061 0.000 0.935 110 E CA -1.073 55.380 56.400 0.089 0.000 0.784 110 E CB 1.736 31.502 29.700 0.110 0.000 1.301 110 E HN 0.545 nan 8.360 nan 0.000 0.454 111 I N -1.167 119.432 120.570 0.048 0.000 2.532 111 I HA 0.368 4.523 4.170 -0.024 0.000 0.292 111 I C 0.283 176.415 176.117 0.025 0.000 1.014 111 I CA -1.025 60.294 61.300 0.031 0.000 1.340 111 I CB 0.748 38.764 38.000 0.025 0.000 1.422 111 I HN 0.335 nan 8.210 nan 0.000 0.528 129 V N 3.096 122.804 119.914 -0.342 0.000 2.678 129 V HA 0.013 4.118 4.120 -0.024 0.000 0.304 129 V C 0.315 176.195 176.094 -0.357 0.000 1.086 129 V CA 1.424 63.419 62.300 -0.508 0.000 1.246 129 V CB 0.613 31.639 31.823 -1.328 0.000 0.861 129 V HN 0.264 nan 8.190 nan 0.000 0.491 130 Q N 5.117 124.834 119.800 -0.139 0.000 2.347 130 Q HA 0.596 4.921 4.340 -0.024 0.000 0.271 130 Q C -1.783 174.217 176.000 -0.000 0.000 1.064 130 Q CA -0.825 54.946 55.803 -0.052 0.000 0.800 130 Q CB 2.038 30.765 28.738 -0.019 0.000 1.304 130 Q HN 0.719 nan 8.270 nan 0.000 0.438 131 L N 3.689 124.921 121.223 0.015 0.000 2.342 131 L HA 0.404 4.729 4.340 -0.024 0.000 0.276 131 L C -0.750 176.134 176.870 0.023 0.000 0.997 131 L CA -0.727 54.124 54.840 0.018 0.000 0.838 131 L CB 1.909 43.971 42.059 0.006 0.000 1.224 131 L HN 0.596 nan 8.230 nan 0.000 0.416 132 Q N 3.669 123.472 119.800 0.004 0.000 2.333 132 Q HA 0.447 4.772 4.340 -0.024 0.000 0.265 132 Q C -1.169 174.835 176.000 0.006 0.000 0.989 132 Q CA -0.370 55.440 55.803 0.010 0.000 0.842 132 Q CB 1.668 30.405 28.738 -0.001 0.000 1.262 132 Q HN 0.533 nan 8.270 nan 0.000 0.451 133 Q N 1.555 121.374 119.800 0.032 0.000 2.195 133 Q HA 0.532 4.857 4.340 -0.024 0.000 0.250 133 Q C -0.451 175.577 176.000 0.047 0.000 0.988 133 Q CA -0.951 54.882 55.803 0.050 0.000 0.911 133 Q CB 1.553 30.341 28.738 0.084 0.000 1.258 133 Q HN 0.872 nan 8.270 nan 0.000 0.475 134 S N -0.277 115.461 115.700 0.063 0.000 2.585 134 S HA 0.365 4.820 4.470 -0.024 0.000 0.273 134 S C 0.599 175.228 174.600 0.047 0.000 1.339 134 S CA -0.566 57.667 58.200 0.055 0.000 1.028 134 S CB 0.623 63.867 63.200 0.072 0.000 0.906 134 S HN 0.729 nan 8.310 nan 0.000 0.528 135 G N 1.608 110.430 108.800 0.036 0.000 2.785 135 G HA2 0.344 4.290 3.960 -0.024 0.000 0.256 135 G HA3 0.344 4.290 3.960 -0.024 0.000 0.256 135 G C -2.294 172.624 174.900 0.030 0.000 1.248 135 G CA -1.131 43.987 45.100 0.029 0.000 0.914 135 G HN 0.683 nan 8.290 nan 0.000 0.580 136 P HA 0.134 nan 4.420 nan 0.000 0.268 136 P C -0.750 176.564 177.300 0.023 0.000 1.205 136 P CA 0.181 63.294 63.100 0.023 0.000 0.771 136 P CB 1.016 32.726 31.700 0.017 0.000 0.858 137 E N 2.621 122.837 120.200 0.027 0.000 2.183 137 E HA 0.246 4.582 4.350 -0.024 0.000 0.250 137 E C -0.385 176.226 176.600 0.018 0.000 0.901 137 E CA -0.792 55.620 56.400 0.020 0.000 0.741 137 E CB 1.052 30.762 29.700 0.017 0.000 1.182 137 E HN 0.478 nan 8.360 nan 0.000 0.425 138 L N 4.123 125.354 121.223 0.013 0.000 2.433 138 L HA 0.143 4.469 4.340 -0.024 0.000 0.284 138 L C -0.106 176.768 176.870 0.007 0.000 1.120 138 L CA 0.202 55.050 54.840 0.012 0.000 0.879 138 L CB -0.012 42.053 42.059 0.010 0.000 1.232 138 L HN 0.089 nan 8.230 nan 0.000 0.454 139 K N 4.563 124.968 120.400 0.008 0.000 2.279 139 K HA 0.621 4.927 4.320 -0.024 0.000 0.238 139 K C -1.146 175.456 176.600 0.003 0.000 1.084 139 K CA -0.930 55.357 56.287 0.000 0.000 0.885 139 K CB 1.895 34.392 32.500 -0.005 0.000 1.319 139 K HN 0.425 nan 8.250 nan 0.000 0.494 140 K N 0.859 121.257 120.400 -0.003 0.000 2.469 140 K HA 0.411 4.717 4.320 -0.024 0.000 0.254 140 K C -2.673 173.925 176.600 -0.004 0.000 0.939 140 K CA -1.970 54.317 56.287 -0.001 0.000 0.812 140 K CB 1.974 34.472 32.500 -0.003 0.000 1.301 140 K HN 0.209 nan 8.250 nan 0.000 0.433 141 P HA -0.146 nan 4.420 nan 0.000 0.267 141 P C 0.671 177.964 177.300 -0.012 0.000 1.195 141 P CA 1.315 64.413 63.100 -0.003 0.000 0.773 141 P CB 0.436 32.137 31.700 0.002 0.000 0.837 142 G N 0.182 108.971 108.800 -0.018 0.000 2.550 142 G HA2 -0.266 3.679 3.960 -0.024 0.000 0.233 142 G HA3 -0.266 3.679 3.960 -0.024 0.000 0.233 142 G C 0.538 175.415 174.900 -0.037 0.000 1.170 142 G CA 0.016 45.100 45.100 -0.027 0.000 0.693 142 G HN 0.565 nan 8.290 nan 0.000 0.512 143 E N 1.190 121.369 120.200 -0.034 0.000 2.504 143 E HA 0.363 4.699 4.350 -0.024 0.000 0.266 143 E C 0.172 176.734 176.600 -0.063 0.000 1.239 143 E CA 1.054 57.429 56.400 -0.042 0.000 1.064 143 E CB 0.200 29.880 29.700 -0.034 0.000 0.996 143 E HN 0.363 nan 8.360 nan 0.000 0.479 144 T N 0.138 114.648 114.554 -0.074 0.000 2.893 144 T HA 0.464 4.800 4.350 -0.024 0.000 0.291 144 T C -1.009 173.626 174.700 -0.108 0.000 1.028 144 T CA -0.539 61.497 62.100 -0.106 0.000 0.995 144 T CB 1.803 70.606 68.868 -0.110 0.000 1.051 144 T HN 0.199 nan 8.240 nan 0.000 0.470 145 V N 2.586 122.412 119.914 -0.148 0.000 2.789 145 V HA 0.724 4.829 4.120 -0.024 0.000 0.311 145 V C -1.173 174.821 176.094 -0.166 0.000 1.073 145 V CA -0.832 61.388 62.300 -0.134 0.000 0.921 145 V CB 1.936 33.684 31.823 -0.125 0.000 1.009 145 V HN 0.802 nan 8.190 nan 0.000 0.426 146 K N 5.976 126.315 120.400 -0.102 0.000 2.521 146 K HA 0.554 4.860 4.320 -0.024 0.000 0.248 146 K C -1.370 175.247 176.600 0.028 0.000 0.978 146 K CA -0.576 55.674 56.287 -0.061 0.000 0.947 146 K CB 0.989 33.457 32.500 -0.053 0.000 1.165 146 K HN 0.620 nan 8.250 nan 0.000 0.445 147 I N 3.072 123.632 120.570 -0.016 0.000 2.395 147 I HA 0.100 4.256 4.170 -0.024 0.000 0.289 147 I C 0.312 176.549 176.117 0.199 0.000 1.023 147 I CA 0.164 61.498 61.300 0.057 0.000 1.350 147 I CB 1.638 39.629 38.000 -0.016 0.000 1.409 147 I HN 0.554 nan 8.210 nan 0.000 0.507 148 S N 4.940 120.758 115.700 0.196 0.000 2.578 148 S HA 0.712 5.167 4.470 -0.024 0.000 0.301 148 S C -0.703 173.934 174.600 0.063 0.000 1.091 148 S CA -0.783 57.446 58.200 0.048 0.000 1.032 148 S CB 1.807 65.016 63.200 0.015 0.000 1.064 148 S HN 0.785 nan 8.310 nan 0.000 0.508 149 c N 3.355 121.915 118.600 -0.066 0.000 2.571 149 c HA 0.603 5.159 4.570 -0.024 0.000 0.343 149 c C -0.519 173.478 174.090 -0.154 0.000 1.082 149 c CA -0.587 55.708 56.329 -0.058 0.000 1.339 149 c CB -0.284 42.171 42.510 -0.091 0.000 1.893 149 c HN 1.108 nan 8.230 nan 0.000 0.445 150 K N 4.597 124.917 120.400 -0.134 0.000 2.276 150 K HA 0.660 4.965 4.320 -0.024 0.000 0.285 150 K C -0.041 176.497 176.600 -0.104 0.000 1.062 150 K CA -0.013 56.172 56.287 -0.170 0.000 0.918 150 K CB 0.917 33.335 32.500 -0.136 0.000 1.055 150 K HN 0.850 nan 8.250 nan 0.000 0.477 151 A N 3.739 126.484 122.820 -0.124 0.000 2.249 151 A HA 0.367 4.672 4.320 -0.024 0.000 0.314 151 A C -0.182 177.367 177.584 -0.059 0.000 1.290 151 A CA -0.583 51.476 52.037 0.036 0.000 0.893 151 A CB 0.520 19.682 19.000 0.270 0.000 1.165 151 A HN 0.839 nan 8.150 nan 0.000 0.530 152 T N -0.250 114.316 114.554 0.020 0.000 2.940 152 T HA 0.574 4.909 4.350 -0.024 0.000 0.288 152 T C 0.115 174.866 174.700 0.085 0.000 1.045 152 T CA -0.669 61.419 62.100 -0.019 0.000 1.018 152 T CB 0.957 69.808 68.868 -0.028 0.000 1.151 152 T HN 0.703 nan 8.240 nan 0.000 0.529 153 N N 0.046 118.768 118.700 0.038 0.000 2.776 153 N HA -0.149 4.577 4.740 -0.024 0.000 0.249 153 N C -0.608 175.024 175.510 0.204 0.000 1.111 153 N CA 1.655 54.753 53.050 0.080 0.000 0.711 153 N CB -2.246 36.262 38.487 0.036 0.000 1.065 153 N HN 1.037 nan 8.380 nan 0.000 0.556 154 Y N -4.911 115.382 120.300 -0.010 0.000 2.774 154 Y HA 0.613 5.148 4.550 -0.025 0.000 0.346 154 Y C -1.216 174.735 175.900 0.084 0.000 1.222 154 Y CA -1.016 57.100 58.100 0.028 0.000 1.088 154 Y CB 0.368 38.831 38.460 0.006 0.000 1.354 154 Y HN 0.053 nan 8.280 nan 0.000 0.455 155 A N 2.452 125.317 122.820 0.075 0.000 2.666 155 A HA 0.278 4.583 4.320 -0.024 0.000 0.301 155 A C 0.682 178.224 177.584 -0.070 0.000 1.470 155 A CA -0.176 51.860 52.037 -0.001 0.000 1.159 155 A CB -1.372 17.684 19.000 0.093 0.000 1.116 155 A HN 0.917 nan 8.150 nan 0.000 0.548 156 F N 3.348 123.015 119.950 -0.471 0.000 2.135 156 F HA -0.309 4.203 4.527 -0.025 0.000 0.300 156 F C 2.386 178.160 175.800 -0.043 0.000 1.074 156 F CA 2.869 60.644 58.000 -0.376 0.000 1.262 156 F CB -0.260 38.567 39.000 -0.288 0.000 1.013 156 F HN 0.546 nan 8.300 nan 0.000 0.489 157 T N -3.894 110.630 114.554 -0.051 0.000 3.100 157 T HA 0.003 4.339 4.350 -0.024 0.000 0.253 157 T C 1.420 176.089 174.700 -0.051 0.000 1.118 157 T CA 0.829 62.871 62.100 -0.096 0.000 1.058 157 T CB -0.366 68.499 68.868 -0.004 0.000 0.953 157 T HN 0.273 nan 8.240 nan 0.000 0.515 158 D N 0.091 120.507 120.400 0.027 0.000 2.144 158 D HA 0.064 4.689 4.640 -0.024 0.000 0.200 158 D C -0.293 175.926 176.300 -0.135 0.000 0.978 158 D CA 0.957 54.949 54.000 -0.013 0.000 0.833 158 D CB 0.161 41.035 40.800 0.124 0.000 0.961 158 D HN 0.465 nan 8.370 nan 0.000 0.470 159 Y N -0.766 119.564 120.300 0.050 0.000 2.570 159 Y HA 0.426 4.961 4.550 -0.025 0.000 0.345 159 Y C 0.503 176.336 175.900 -0.111 0.000 1.014 159 Y CA -1.090 57.014 58.100 0.007 0.000 1.063 159 Y CB 1.927 40.412 38.460 0.041 0.000 1.272 159 Y HN -0.303 nan 8.280 nan 0.000 0.477 160 S N 1.211 116.929 115.700 0.030 0.000 2.641 160 S HA 0.432 4.887 4.470 -0.024 0.000 0.261 160 S C -0.819 173.653 174.600 -0.213 0.000 1.257 160 S CA -0.463 57.664 58.200 -0.123 0.000 0.983 160 S CB 0.515 63.586 63.200 -0.216 0.000 0.990 160 S HN 0.509 nan 8.310 nan 0.000 0.572 161 M N 1.785 121.221 119.600 -0.274 0.000 2.204 161 M HA 0.360 4.825 4.480 -0.024 0.000 0.293 161 M C -1.394 174.643 176.300 -0.438 0.000 0.994 161 M CA -0.184 54.916 55.300 -0.332 0.000 0.925 161 M CB 1.201 33.641 32.600 -0.266 0.000 1.577 161 M HN 0.626 nan 8.290 nan 0.000 0.439 162 H N 2.399 121.292 119.070 -0.294 0.000 2.496 162 H HA 0.469 5.011 4.556 -0.025 0.000 0.342 162 H C -1.416 173.571 175.328 -0.569 0.000 1.170 162 H CA 0.022 55.945 56.048 -0.208 0.000 1.274 162 H CB 1.069 30.886 29.762 0.092 0.000 1.538 162 H HN 0.727 nan 8.280 nan 0.000 0.542 163 W N 0.707 121.857 121.300 -0.251 0.000 2.883 163 W HA 0.462 5.111 4.660 -0.018 0.000 0.335 163 W C -0.968 175.373 176.519 -0.297 0.000 1.083 163 W CA -0.522 56.689 57.345 -0.223 0.000 1.233 163 W CB 1.632 31.038 29.460 -0.090 0.000 1.412 163 W HN 0.150 nan 8.180 nan 0.000 0.490 164 V N 3.001 122.937 119.914 0.037 0.000 2.656 164 V HA 0.441 4.546 4.120 -0.024 0.000 0.307 164 V C -0.454 175.720 176.094 0.134 0.000 1.051 164 V CA -1.523 60.771 62.300 -0.010 0.000 0.893 164 V CB 1.836 33.537 31.823 -0.205 0.000 0.999 164 V HN 0.420 nan 8.190 nan 0.000 0.426 165 K N 3.253 123.677 120.400 0.038 0.000 2.206 165 K HA 0.544 4.849 4.320 -0.024 0.000 0.264 165 K C -0.699 175.860 176.600 -0.069 0.000 0.967 165 K CA -0.546 55.698 56.287 -0.072 0.000 0.844 165 K CB 1.502 34.007 32.500 0.007 0.000 1.099 165 K HN 0.770 nan 8.250 nan 0.000 0.441 166 Q N 3.254 122.979 119.800 -0.124 0.000 2.368 166 Q HA 0.397 4.722 4.340 -0.024 0.000 0.263 166 Q C -1.128 174.820 176.000 -0.086 0.000 1.009 166 Q CA -0.626 55.135 55.803 -0.071 0.000 0.818 166 Q CB 1.584 30.356 28.738 0.057 0.000 1.239 166 Q HN 0.763 nan 8.270 nan 0.000 0.464 167 A N 5.256 128.052 122.820 -0.040 0.000 2.406 167 A HA 0.260 4.565 4.320 -0.024 0.000 0.243 167 A C -1.724 175.862 177.584 0.003 0.000 1.082 167 A CA -1.060 50.972 52.037 -0.009 0.000 0.786 167 A CB -0.100 18.915 19.000 0.025 0.000 1.029 167 A HN 0.772 nan 8.150 nan 0.000 0.495 168 P HA -0.201 nan 4.420 nan 0.000 0.217 168 P C 1.346 178.668 177.300 0.036 0.000 1.158 168 P CA 2.194 65.308 63.100 0.023 0.000 0.887 168 P CB 0.045 31.762 31.700 0.028 0.000 0.792 169 G N -2.196 106.630 108.800 0.043 0.000 3.155 169 G HA2 0.218 4.163 3.960 -0.024 0.000 0.213 169 G HA3 0.218 4.163 3.960 -0.024 0.000 0.213 169 G C 1.111 176.053 174.900 0.070 0.000 1.196 169 G CA 0.452 45.586 45.100 0.056 0.000 0.846 169 G HN 0.479 nan 8.290 nan 0.000 0.516 170 G N 0.062 108.900 108.800 0.062 0.000 2.179 170 G HA2 -0.277 3.668 3.960 -0.024 0.000 0.260 170 G HA3 -0.277 3.668 3.960 -0.024 0.000 0.260 170 G C 0.015 174.957 174.900 0.071 0.000 0.977 170 G CA 0.157 45.310 45.100 0.089 0.000 0.641 170 G HN 0.586 nan 8.290 nan 0.000 0.533 171 D N 0.374 120.807 120.400 0.055 0.000 2.458 171 D HA 0.476 5.102 4.640 -0.024 0.000 0.243 171 D C 0.662 176.923 176.300 -0.066 0.000 1.146 171 D CA 0.245 54.269 54.000 0.040 0.000 0.877 171 D CB 0.999 41.839 40.800 0.066 0.000 1.176 171 D HN 0.311 nan 8.370 nan 0.000 0.461 172 L N 2.702 123.818 121.223 -0.179 0.000 2.307 172 L HA 0.449 4.775 4.340 -0.024 0.000 0.284 172 L C 0.279 177.117 176.870 -0.054 0.000 1.023 172 L CA -0.569 54.056 54.840 -0.358 0.000 0.810 172 L CB 0.992 42.365 42.059 -1.142 0.000 1.231 172 L HN 0.222 nan 8.230 nan 0.000 0.423 173 K N 2.433 122.867 120.400 0.058 0.000 2.482 173 K HA 0.298 4.603 4.320 -0.024 0.000 0.251 173 K C -1.466 175.298 176.600 0.274 0.000 0.936 173 K CA -0.913 55.532 56.287 0.264 0.000 0.791 173 K CB 2.505 35.193 32.500 0.313 0.000 1.213 173 K HN 0.280 nan 8.250 nan 0.000 0.428 174 Y N 2.866 123.313 120.300 0.245 0.000 2.465 174 Y HA -0.020 4.517 4.550 -0.022 0.000 0.331 174 Y C 0.788 176.676 175.900 -0.020 0.000 1.102 174 Y CA 0.325 58.528 58.100 0.171 0.000 1.358 174 Y CB 0.627 39.230 38.460 0.238 0.000 1.213 174 Y HN 0.395 nan 8.280 nan 0.000 0.525 175 V N 4.870 124.389 119.914 -0.658 0.000 2.575 175 V HA 0.330 4.436 4.120 -0.024 0.000 0.242 175 V C 1.121 177.002 176.094 -0.355 0.000 1.045 175 V CA 1.253 63.000 62.300 -0.921 0.000 1.065 175 V CB -0.611 30.841 31.823 -0.618 0.000 0.717 175 V HN 1.091 nan 8.190 nan 0.000 0.467 176 G N -0.941 107.490 108.800 -0.616 0.000 2.350 176 G HA2 0.223 4.169 3.960 -0.024 0.000 0.282 176 G HA3 0.223 4.169 3.960 -0.024 0.000 0.282 176 G C -2.106 172.817 174.900 0.038 0.000 1.314 176 G CA -0.296 44.742 45.100 -0.103 0.000 0.915 176 G HN 0.673 nan 8.290 nan 0.000 0.499 177 W N -0.635 120.642 121.300 -0.039 0.000 3.075 177 W HA 0.856 5.502 4.660 -0.024 0.000 0.334 177 W C -1.762 174.561 176.519 -0.327 0.000 1.243 177 W CA -1.550 55.616 57.345 -0.298 0.000 1.170 177 W CB 1.152 30.503 29.460 -0.181 0.000 1.452 177 W HN 0.821 nan 8.180 nan 0.000 0.572 178 I N 3.555 124.007 120.570 -0.198 0.000 2.533 178 I HA 0.303 4.458 4.170 -0.024 0.000 0.290 178 I C -0.715 175.433 176.117 0.052 0.000 1.056 178 I CA -0.945 60.258 61.300 -0.162 0.000 1.057 178 I CB 1.517 39.465 38.000 -0.088 0.000 1.240 178 I HN 0.637 nan 8.210 nan 0.000 0.423 179 N N 4.739 123.466 118.700 0.045 0.000 2.431 179 N HA 0.012 4.738 4.740 -0.024 0.000 0.265 179 N C 0.922 176.433 175.510 0.001 0.000 1.184 179 N CA 0.456 53.561 53.050 0.092 0.000 0.943 179 N CB 1.280 39.819 38.487 0.088 0.000 1.080 179 N HN 0.767 nan 8.380 nan 0.000 0.477 180 T N 0.664 115.174 114.554 -0.074 0.000 3.085 180 T HA 0.023 4.358 4.350 -0.024 0.000 0.263 180 T C 1.087 175.744 174.700 -0.073 0.000 1.127 180 T CA 0.849 62.851 62.100 -0.164 0.000 1.103 180 T CB 0.154 68.736 68.868 -0.475 0.000 0.921 180 T HN 0.553 nan 8.240 nan 0.000 0.510 181 E N 0.650 120.831 120.200 -0.033 0.000 2.079 181 E HA 0.031 4.366 4.350 -0.024 0.000 0.191 181 E C 2.116 178.727 176.600 0.018 0.000 0.961 181 E CA 0.786 57.184 56.400 -0.003 0.000 0.823 181 E CB -0.113 29.584 29.700 -0.005 0.000 0.789 181 E HN 0.317 nan 8.360 nan 0.000 0.459 182 T N -0.198 114.369 114.554 0.021 0.000 3.081 182 T HA -0.049 4.287 4.350 -0.024 0.000 0.255 182 T C -0.327 174.393 174.700 0.033 0.000 1.113 182 T CA 0.602 62.718 62.100 0.027 0.000 1.082 182 T CB -0.116 68.768 68.868 0.027 0.000 0.939 182 T HN 0.093 nan 8.240 nan 0.000 0.506 183 D N 1.223 121.645 120.400 0.036 0.000 3.076 183 D HA -0.133 4.492 4.640 -0.024 0.000 0.218 183 D C 0.068 176.396 176.300 0.047 0.000 1.156 183 D CA 0.719 54.752 54.000 0.055 0.000 0.921 183 D CB -1.425 39.418 40.800 0.071 0.000 1.113 183 D HN 0.611 nan 8.370 nan 0.000 0.418 184 E N 1.219 121.427 120.200 0.014 0.000 2.152 184 E HA 0.271 4.606 4.350 -0.024 0.000 0.285 184 E C -2.390 174.154 176.600 -0.093 0.000 1.043 184 E CA -1.627 54.763 56.400 -0.017 0.000 0.839 184 E CB 1.127 30.807 29.700 -0.033 0.000 1.069 184 E HN 0.001 nan 8.360 nan 0.000 0.399 185 P HA 0.185 nan 4.420 nan 0.000 0.288 185 P C -1.100 176.042 177.300 -0.263 0.000 1.267 185 P CA -0.565 62.487 63.100 -0.080 0.000 0.815 185 P CB 1.665 33.492 31.700 0.212 0.000 0.989 186 T N 3.454 117.660 114.554 -0.580 0.000 2.812 186 T HA 0.536 4.872 4.350 -0.024 0.000 0.282 186 T C -0.444 174.073 174.700 -0.306 0.000 0.990 186 T CA 0.015 61.798 62.100 -0.529 0.000 0.960 186 T CB 0.199 68.337 68.868 -1.218 0.000 0.948 186 T HN 0.145 nan 8.240 nan 0.000 0.438 187 F N 1.310 121.321 119.950 0.102 0.000 2.541 187 F HA 0.742 5.254 4.527 -0.025 0.000 0.331 187 F C 0.570 176.619 175.800 0.415 0.000 1.057 187 F CA -1.193 56.945 58.000 0.229 0.000 0.975 187 F CB 1.181 40.230 39.000 0.083 0.000 1.246 187 F HN 0.565 nan 8.300 nan 0.000 0.484 188 A N 0.857 124.085 122.820 0.679 0.000 2.290 188 A HA 0.376 4.682 4.320 -0.024 0.000 0.310 188 A C 0.424 178.293 177.584 0.474 0.000 1.202 188 A CA -0.600 51.805 52.037 0.613 0.000 0.837 188 A CB 0.215 19.572 19.000 0.595 0.000 1.139 188 A HN 0.857 nan 8.150 nan 0.000 0.509 189 D N 1.049 121.636 120.400 0.313 0.000 2.286 189 D HA -0.208 4.417 4.640 -0.024 0.000 0.195 189 D C 0.745 177.049 176.300 0.007 0.000 1.012 189 D CA 2.287 56.377 54.000 0.151 0.000 0.901 189 D CB 0.118 40.987 40.800 0.116 0.000 0.903 189 D HN 0.678 nan 8.370 nan 0.000 0.451 190 D N -1.267 119.072 120.400 -0.102 0.000 2.363 190 D HA -0.032 4.593 4.640 -0.024 0.000 0.226 190 D C 0.328 176.071 176.300 -0.929 0.000 1.020 190 D CA 0.414 54.096 54.000 -0.528 0.000 0.892 190 D CB 0.158 40.527 40.800 -0.718 0.000 0.900 190 D HN 0.336 nan 8.370 nan 0.000 0.531 191 F N -0.053 119.827 119.950 -0.117 0.000 2.814 191 F HA 0.239 4.750 4.527 -0.027 0.000 0.326 191 F C 1.563 177.202 175.800 -0.268 0.000 1.159 191 F CA -0.565 57.268 58.000 -0.278 0.000 1.234 191 F CB 0.595 39.403 39.000 -0.321 0.000 1.016 191 F HN -0.347 nan 8.300 nan 0.000 0.510 192 K N 0.768 121.107 120.400 -0.102 0.000 2.288 192 K HA 0.113 4.419 4.320 -0.024 0.000 0.201 192 K C 1.645 178.101 176.600 -0.241 0.000 1.048 192 K CA 0.640 56.803 56.287 -0.208 0.000 0.956 192 K CB -0.398 32.052 32.500 -0.083 0.000 0.746 192 K HN 0.452 nan 8.250 nan 0.000 0.461 193 G N 1.489 110.204 108.800 -0.142 0.000 2.820 193 G HA2 -0.124 3.821 3.960 -0.024 0.000 0.158 193 G HA3 -0.124 3.821 3.960 -0.024 0.000 0.158 193 G C 0.360 175.225 174.900 -0.059 0.000 1.715 193 G CA -0.417 44.632 45.100 -0.085 0.000 1.057 193 G HN 0.230 nan 8.290 nan 0.000 0.525 194 R N -0.207 120.313 120.500 0.034 0.000 2.487 194 R HA 0.016 4.341 4.340 -0.024 0.000 0.211 194 R C -0.773 175.452 176.300 -0.124 0.000 1.354 194 R CA 0.290 56.372 56.100 -0.031 0.000 1.276 194 R CB -0.816 29.462 30.300 -0.036 0.000 0.935 194 R HN 0.104 nan 8.270 nan 0.000 0.483 195 F N 0.818 120.594 119.950 -0.291 0.000 2.427 195 F HA 0.478 4.996 4.527 -0.015 0.000 0.348 195 F C 0.108 175.618 175.800 -0.483 0.000 1.125 195 F CA -1.195 56.609 58.000 -0.326 0.000 0.989 195 F CB 1.815 40.699 39.000 -0.194 0.000 1.165 195 F HN -0.010 nan 8.300 nan 0.000 0.442 196 A N 4.157 126.828 122.820 -0.248 0.000 2.343 196 A HA 0.787 5.092 4.320 -0.024 0.000 0.308 196 A C -1.550 176.054 177.584 0.034 0.000 1.092 196 A CA -0.465 51.507 52.037 -0.107 0.000 0.751 196 A CB 0.514 19.448 19.000 -0.110 0.000 1.203 196 A HN 0.424 nan 8.150 nan 0.000 0.452 197 F N 1.972 122.077 119.950 0.259 0.000 2.408 197 F HA 0.662 5.174 4.527 -0.025 0.000 0.344 197 F C 1.056 176.938 175.800 0.135 0.000 1.112 197 F CA -0.503 57.563 58.000 0.110 0.000 1.096 197 F CB 1.762 40.784 39.000 0.036 0.000 1.129 197 F HN 0.674 nan 8.300 nan 0.000 0.486 198 S N 4.056 119.994 115.700 0.398 0.000 2.671 198 S HA 0.965 5.421 4.470 -0.024 0.000 0.277 198 S C -1.197 173.686 174.600 0.472 0.000 1.165 198 S CA -0.985 57.413 58.200 0.329 0.000 0.822 198 S CB 2.297 65.612 63.200 0.193 0.000 1.150 198 S HN 0.713 nan 8.310 nan 0.000 0.479 199 L N -1.390 120.093 121.223 0.432 0.000 2.469 199 L HA 0.817 5.142 4.340 -0.024 0.000 0.256 199 L C -1.914 175.228 176.870 0.453 0.000 1.006 199 L CA -0.780 54.365 54.840 0.507 0.000 0.832 199 L CB 2.129 44.457 42.059 0.448 0.000 1.421 199 L HN 0.726 nan 8.230 nan 0.000 0.410 200 D N 0.877 121.546 120.400 0.447 0.000 2.513 200 D HA 0.148 4.773 4.640 -0.024 0.000 0.295 200 D C 1.144 177.501 176.300 0.095 0.000 1.202 200 D CA 0.248 54.428 54.000 0.300 0.000 0.849 200 D CB 1.170 42.240 40.800 0.451 0.000 1.116 200 D HN 0.778 nan 8.370 nan 0.000 0.502 201 T N -1.517 113.126 114.554 0.148 0.000 2.869 201 T HA -0.236 4.099 4.350 -0.024 0.000 0.270 201 T C 1.715 176.399 174.700 -0.027 0.000 1.082 201 T CA 1.546 63.708 62.100 0.104 0.000 1.123 201 T CB -0.320 68.696 68.868 0.246 0.000 0.856 201 T HN 0.213 nan 8.240 nan 0.000 0.499 202 S N 1.296 116.994 115.700 -0.003 0.000 2.603 202 S HA 0.011 4.467 4.470 -0.024 0.000 0.229 202 S C 1.527 176.087 174.600 -0.066 0.000 0.972 202 S CA 0.684 58.872 58.200 -0.020 0.000 0.935 202 S CB -0.751 62.454 63.200 0.008 0.000 0.769 202 S HN 0.822 nan 8.310 nan 0.000 0.536 203 T N -3.458 111.018 114.554 -0.130 0.000 3.328 203 T HA 0.355 4.691 4.350 -0.024 0.000 0.305 203 T C 0.193 174.687 174.700 -0.344 0.000 0.939 203 T CA 0.146 62.146 62.100 -0.167 0.000 0.950 203 T CB -0.391 68.424 68.868 -0.090 0.000 1.182 203 T HN 0.212 nan 8.240 nan 0.000 0.545 204 S N 1.246 116.615 115.700 -0.551 0.000 3.524 204 S HA -0.127 4.329 4.470 -0.024 0.000 0.377 204 S C 0.105 173.978 174.600 -1.211 0.000 0.949 204 S CA 0.850 58.332 58.200 -1.196 0.000 1.264 204 S CB -1.835 60.937 63.200 -0.713 0.000 0.918 204 S HN 0.832 nan 8.310 nan 0.000 0.517 205 T N 1.315 115.280 114.554 -0.981 0.000 2.876 205 T HA 0.760 5.096 4.350 -0.024 0.000 0.289 205 T C -0.091 174.367 174.700 -0.403 0.000 1.014 205 T CA 0.038 61.751 62.100 -0.646 0.000 0.986 205 T CB 1.956 70.461 68.868 -0.605 0.000 1.021 205 T HN 0.630 nan 8.240 nan 0.000 0.458 206 A N 2.363 125.041 122.820 -0.236 0.000 2.350 206 A HA 0.917 5.222 4.320 -0.024 0.000 0.324 206 A C -1.383 176.193 177.584 -0.013 0.000 1.118 206 A CA -0.618 51.500 52.037 0.135 0.000 0.783 206 A CB 0.659 19.872 19.000 0.356 0.000 1.236 206 A HN 0.667 nan 8.150 nan 0.000 0.457 207 F N 0.604 120.776 119.950 0.371 0.000 2.579 207 F HA 0.716 5.229 4.527 -0.023 0.000 0.324 207 F C -0.332 175.435 175.800 -0.055 0.000 1.058 207 F CA -1.030 57.083 58.000 0.189 0.000 0.944 207 F CB 2.054 41.096 39.000 0.071 0.000 1.245 207 F HN 0.418 nan 8.300 nan 0.000 0.477 208 L N 2.147 123.233 121.223 -0.228 0.000 2.381 208 L HA 0.564 4.889 4.340 -0.024 0.000 0.274 208 L C -1.040 175.618 176.870 -0.353 0.000 0.988 208 L CA -0.627 53.880 54.840 -0.554 0.000 0.824 208 L CB 1.684 42.956 42.059 -1.312 0.000 1.263 208 L HN 0.692 nan 8.230 nan 0.000 0.410 209 Q N 4.734 124.340 119.800 -0.323 0.000 2.307 209 Q HA 0.752 5.077 4.340 -0.024 0.000 0.262 209 Q C -1.713 173.938 176.000 -0.582 0.000 0.961 209 Q CA -0.156 55.438 55.803 -0.349 0.000 0.882 209 Q CB 1.354 29.956 28.738 -0.228 0.000 1.264 209 Q HN 0.688 nan 8.270 nan 0.000 0.446 210 I N 4.564 124.801 120.570 -0.555 0.000 2.468 210 I HA 0.379 4.534 4.170 -0.024 0.000 0.284 210 I C -0.703 175.201 176.117 -0.354 0.000 1.038 210 I CA -0.945 59.962 61.300 -0.654 0.000 1.083 210 I CB 1.317 38.854 38.000 -0.772 0.000 1.223 210 I HN 0.637 nan 8.210 nan 0.000 0.443 211 N N 5.380 123.911 118.700 -0.282 0.000 2.466 211 N HA 0.219 4.945 4.740 -0.024 0.000 0.294 211 N C -0.111 175.323 175.510 -0.126 0.000 1.129 211 N CA -0.733 52.213 53.050 -0.175 0.000 0.931 211 N CB 1.686 40.083 38.487 -0.150 0.000 1.193 211 N HN 0.744 nan 8.380 nan 0.000 0.500 212 N N 0.177 118.823 118.700 -0.090 0.000 2.614 212 N HA -0.182 4.544 4.740 -0.024 0.000 0.276 212 N C -0.935 174.547 175.510 -0.047 0.000 1.119 212 N CA -0.225 52.790 53.050 -0.059 0.000 0.742 212 N CB -0.659 37.798 38.487 -0.049 0.000 0.900 212 N HN 0.480 nan 8.380 nan 0.000 0.549 213 L N 1.311 122.505 121.223 -0.047 0.000 2.483 213 L HA 0.163 4.488 4.340 -0.024 0.000 0.275 213 L C 0.799 177.673 176.870 0.005 0.000 1.220 213 L CA 0.471 55.297 54.840 -0.023 0.000 0.833 213 L CB 0.485 42.529 42.059 -0.023 0.000 1.102 213 L HN 0.344 nan 8.230 nan 0.000 0.490 214 K N 0.666 121.086 120.400 0.034 0.000 2.395 214 K HA 0.291 4.596 4.320 -0.024 0.000 0.245 214 K C 0.482 177.112 176.600 0.050 0.000 1.017 214 K CA -0.794 55.515 56.287 0.037 0.000 0.852 214 K CB 0.992 33.517 32.500 0.041 0.000 1.311 214 K HN 0.469 nan 8.250 nan 0.000 0.452 215 N N 0.944 119.668 118.700 0.040 0.000 2.094 215 N HA -0.302 4.424 4.740 -0.024 0.000 0.191 215 N C 1.412 176.956 175.510 0.058 0.000 1.023 215 N CA 1.849 54.925 53.050 0.042 0.000 0.857 215 N CB -0.263 38.243 38.487 0.031 0.000 1.013 215 N HN 0.766 nan 8.380 nan 0.000 0.426 216 E N -0.115 120.123 120.200 0.063 0.000 2.482 216 E HA -0.099 4.236 4.350 -0.024 0.000 0.196 216 E C 0.565 177.242 176.600 0.127 0.000 1.047 216 E CA 0.669 57.114 56.400 0.075 0.000 0.869 216 E CB -0.084 29.649 29.700 0.056 0.000 0.836 216 E HN 0.217 nan 8.360 nan 0.000 0.520 217 D N 0.538 121.033 120.400 0.159 0.000 2.317 217 D HA -0.034 4.591 4.640 -0.024 0.000 0.211 217 D C -0.073 176.387 176.300 0.266 0.000 0.966 217 D CA 0.669 54.831 54.000 0.269 0.000 0.876 217 D CB -0.173 40.760 40.800 0.221 0.000 0.927 217 D HN 0.095 nan 8.370 nan 0.000 0.519 218 T N 1.448 116.094 114.554 0.154 0.000 2.765 218 T HA 0.422 4.758 4.350 -0.024 0.000 0.284 218 T C 0.172 174.919 174.700 0.078 0.000 0.946 218 T CA 0.121 62.289 62.100 0.114 0.000 1.185 218 T CB 0.344 69.253 68.868 0.069 0.000 0.887 218 T HN 0.121 nan 8.240 nan 0.000 0.532 219 A N 3.549 126.394 122.820 0.042 0.000 2.467 219 A HA 0.743 5.048 4.320 -0.024 0.000 0.301 219 A C -0.509 176.925 177.584 -0.250 0.000 1.126 219 A CA -0.983 50.974 52.037 -0.134 0.000 0.632 219 A CB 1.070 19.918 19.000 -0.254 0.000 1.331 219 A HN 0.495 nan 8.150 nan 0.000 0.482 220 T N 1.001 115.327 114.554 -0.380 0.000 2.779 220 T HA 0.608 4.943 4.350 -0.024 0.000 0.280 220 T C -1.534 172.756 174.700 -0.683 0.000 0.987 220 T CA 0.269 62.109 62.100 -0.433 0.000 0.966 220 T CB 0.304 68.936 68.868 -0.394 0.000 0.933 220 T HN 0.337 nan 8.240 nan 0.000 0.442 221 Y N 2.208 122.362 120.300 -0.244 0.000 2.331 221 Y HA 0.568 5.105 4.550 -0.022 0.000 0.338 221 Y C -0.404 175.390 175.900 -0.176 0.000 0.992 221 Y CA -1.191 56.876 58.100 -0.055 0.000 1.121 221 Y CB 0.828 39.361 38.460 0.121 0.000 1.184 221 Y HN 0.545 nan 8.280 nan 0.000 0.469 222 F N 2.489 122.604 119.950 0.276 0.000 2.458 222 F HA 0.514 5.029 4.527 -0.020 0.000 0.336 222 F C 0.047 175.795 175.800 -0.088 0.000 1.114 222 F CA -1.277 56.801 58.000 0.130 0.000 0.987 222 F CB 0.992 40.079 39.000 0.146 0.000 1.130 222 F HN 0.490 nan 8.300 nan 0.000 0.458 223 c N 1.774 120.231 118.600 -0.238 0.000 2.405 223 c HA 0.959 5.514 4.570 -0.024 0.000 0.365 223 c C -0.279 173.462 174.090 -0.581 0.000 1.233 223 c CA -1.027 54.713 56.329 -0.982 0.000 2.230 223 c CB 0.438 42.134 42.510 -1.357 0.000 2.443 223 c HN 0.608 nan 8.230 nan 0.000 0.556 224 V N 2.896 122.414 119.914 -0.660 0.000 2.888 224 V HA 0.596 4.701 4.120 -0.024 0.000 0.309 224 V C -0.401 175.507 176.094 -0.309 0.000 1.114 224 V CA -0.585 61.347 62.300 -0.612 0.000 0.940 224 V CB 1.701 32.822 31.823 -1.169 0.000 1.021 224 V HN 0.892 nan 8.190 nan 0.000 0.426 225 R N 2.468 122.839 120.500 -0.216 0.000 2.346 225 R HA 0.462 4.787 4.340 -0.024 0.000 0.311 225 R C -0.692 175.537 176.300 -0.120 0.000 0.983 225 R CA -0.400 55.625 56.100 -0.126 0.000 0.880 225 R CB 1.778 31.979 30.300 -0.165 0.000 1.100 225 R HN 1.083 nan 8.270 nan 0.000 0.453 226 D N 0.372 120.736 120.400 -0.060 0.000 2.388 226 D HA 0.229 4.855 4.640 -0.024 0.000 0.254 226 D C -0.021 176.117 176.300 -0.269 0.000 1.111 226 D CA -0.572 53.341 54.000 -0.145 0.000 0.993 226 D CB 1.163 41.922 40.800 -0.067 0.000 1.118 226 D HN 0.323 nan 8.370 nan 0.000 0.502 227 R N -0.516 119.849 120.500 -0.224 0.000 2.688 227 R HA 0.048 4.374 4.340 -0.024 0.000 0.396 227 R C 0.908 177.204 176.300 -0.007 0.000 1.081 227 R CA -0.396 55.561 56.100 -0.237 0.000 1.093 227 R CB -0.261 29.745 30.300 -0.489 0.000 1.338 227 R HN 0.643 nan 8.270 nan 0.000 0.613 228 H N 0.095 119.133 119.070 -0.053 0.000 2.426 228 H HA -0.157 4.385 4.556 -0.024 0.000 0.298 228 H C 0.573 175.930 175.328 0.049 0.000 1.107 228 H CA 1.768 57.766 56.048 -0.083 0.000 1.298 228 H CB 0.015 29.663 29.762 -0.190 0.000 1.377 228 H HN 0.369 nan 8.280 nan 0.000 0.519 229 D N -0.085 120.061 120.400 -0.424 0.000 2.378 229 D HA -0.175 4.450 4.640 -0.024 0.000 0.222 229 D C 0.755 177.047 176.300 -0.013 0.000 0.980 229 D CA 0.403 54.247 54.000 -0.259 0.000 0.907 229 D CB -0.803 39.873 40.800 -0.208 0.000 0.899 229 D HN 0.449 nan 8.370 nan 0.000 0.527 230 Y N -0.195 120.030 120.300 -0.125 0.000 2.467 230 Y HA 0.382 4.917 4.550 -0.024 0.000 0.250 230 Y C 1.975 177.834 175.900 -0.069 0.000 1.155 230 Y CA -0.084 57.959 58.100 -0.095 0.000 1.249 230 Y CB 0.758 39.130 38.460 -0.146 0.000 1.146 230 Y HN 0.155 nan 8.280 nan 0.000 0.524 231 G N 0.725 109.608 108.800 0.138 0.000 2.136 231 G HA2 -0.253 3.693 3.960 -0.024 0.000 0.242 231 G HA3 -0.253 3.693 3.960 -0.024 0.000 0.242 231 G C -0.200 174.799 174.900 0.165 0.000 0.989 231 G CA -0.126 45.131 45.100 0.262 0.000 0.682 231 G HN 0.383 nan 8.290 nan 0.000 0.522 232 E N -0.102 120.037 120.200 -0.102 0.000 2.176 232 E HA 0.562 4.897 4.350 -0.024 0.000 0.267 232 E C 0.997 177.431 176.600 -0.276 0.000 0.893 232 E CA -1.151 55.088 56.400 -0.269 0.000 0.761 232 E CB 1.404 30.806 29.700 -0.496 0.000 1.133 232 E HN 0.048 nan 8.360 nan 0.000 0.409 233 I N 1.174 121.548 120.570 -0.326 0.000 2.803 233 I HA -0.019 4.136 4.170 -0.024 0.000 0.227 233 I C 0.870 176.606 176.117 -0.635 0.000 1.053 233 I CA 0.796 61.743 61.300 -0.587 0.000 1.413 233 I CB -0.435 37.154 38.000 -0.685 0.000 1.247 233 I HN 0.475 nan 8.210 nan 0.000 0.423 234 F N 2.253 121.985 119.950 -0.363 0.000 2.499 234 F HA 0.242 4.756 4.527 -0.022 0.000 0.353 234 F C 1.652 177.290 175.800 -0.270 0.000 1.196 234 F CA -0.402 57.338 58.000 -0.432 0.000 1.244 234 F CB -0.473 38.189 39.000 -0.563 0.000 1.577 234 F HN 0.027 nan 8.300 nan 0.000 0.614 235 T N 0.136 114.492 114.554 -0.330 0.000 2.894 235 T HA -0.065 4.271 4.350 -0.024 0.000 0.258 235 T C -0.089 174.222 174.700 -0.649 0.000 1.043 235 T CA 1.267 62.964 62.100 -0.673 0.000 1.141 235 T CB -0.153 68.161 68.868 -0.924 0.000 0.873 235 T HN 0.101 nan 8.240 nan 0.000 0.449 236 Y N -0.416 119.787 120.300 -0.162 0.000 2.328 236 Y HA 0.491 5.027 4.550 -0.025 0.000 0.336 236 Y C -1.036 174.795 175.900 -0.116 0.000 0.960 236 Y CA -2.134 55.919 58.100 -0.078 0.000 1.134 236 Y CB 0.854 39.214 38.460 -0.167 0.000 1.166 236 Y HN 0.121 nan 8.280 nan 0.000 0.464 237 W N 1.528 122.808 121.300 -0.034 0.000 2.606 237 W HA 0.692 5.337 4.660 -0.026 0.000 0.332 237 W C 0.507 177.020 176.519 -0.010 0.000 1.052 237 W CA -1.077 56.207 57.345 -0.102 0.000 1.223 237 W CB 1.604 30.915 29.460 -0.249 0.000 1.383 237 W HN 0.704 nan 8.180 nan 0.000 0.524 238 G N 0.951 109.888 108.800 0.228 0.000 2.616 238 G HA2 0.263 4.209 3.960 -0.024 0.000 0.268 238 G HA3 0.263 4.209 3.960 -0.024 0.000 0.268 238 G C 0.187 175.285 174.900 0.329 0.000 1.213 238 G CA -0.466 44.748 45.100 0.189 0.000 0.926 238 G HN 0.550 nan 8.290 nan 0.000 0.523 239 Q N -0.526 119.409 119.800 0.224 0.000 2.488 239 Q HA 0.371 4.696 4.340 -0.024 0.000 0.211 239 Q C 1.134 177.285 176.000 0.251 0.000 0.967 239 Q CA 0.477 56.423 55.803 0.239 0.000 0.926 239 Q CB -0.171 28.643 28.738 0.128 0.000 0.992 239 Q HN 1.366 nan 8.270 nan 0.000 0.506 240 G N -0.760 108.112 108.800 0.120 0.000 2.675 240 G HA2 -0.050 3.895 3.960 -0.024 0.000 0.686 240 G HA3 -0.050 3.895 3.960 -0.024 0.000 0.686 240 G C -0.749 174.037 174.900 -0.190 0.000 1.215 240 G CA -0.520 44.351 45.100 -0.381 0.000 0.777 240 G HN 0.057 nan 8.290 nan 0.000 0.638 241 T N 1.667 116.114 114.554 -0.179 0.000 2.890 241 T HA 0.689 5.024 4.350 -0.024 0.000 0.295 241 T C 0.386 175.088 174.700 0.005 0.000 0.993 241 T CA 0.222 62.315 62.100 -0.011 0.000 0.979 241 T CB 1.336 70.267 68.868 0.105 0.000 0.967 241 T HN 1.332 nan 8.240 nan 0.000 0.441 242 T N 0.573 115.122 114.554 -0.008 0.000 2.767 242 T HA 0.567 4.903 4.350 -0.024 0.000 0.288 242 T C 0.032 174.779 174.700 0.078 0.000 0.963 242 T CA -0.734 61.373 62.100 0.011 0.000 1.019 242 T CB 0.854 69.711 68.868 -0.019 0.000 0.923 242 T HN 0.263 nan 8.240 nan 0.000 0.468 243 V N 4.294 124.296 119.914 0.147 0.000 2.277 243 V HA 0.265 4.370 4.120 -0.024 0.000 0.269 243 V C 0.595 176.745 176.094 0.094 0.000 1.036 243 V CA -0.725 61.653 62.300 0.130 0.000 0.821 243 V CB 0.258 32.191 31.823 0.182 0.000 1.052 243 V HN 1.076 nan 8.190 nan 0.000 0.462 244 T N 4.587 119.174 114.554 0.056 0.000 2.794 244 T HA 0.424 4.759 4.350 -0.024 0.000 0.296 244 T C 0.030 174.752 174.700 0.037 0.000 0.949 244 T CA -0.141 61.985 62.100 0.043 0.000 1.101 244 T CB 1.207 70.093 68.868 0.029 0.000 0.905 244 T HN 0.361 nan 8.240 nan 0.000 0.516 245 V N 3.046 122.983 119.914 0.038 0.000 2.378 245 V HA 0.345 4.451 4.120 -0.024 0.000 0.288 245 V C 0.664 176.772 176.094 0.023 0.000 1.016 245 V CA -0.892 61.425 62.300 0.029 0.000 0.840 245 V CB 1.674 33.519 31.823 0.037 0.000 0.994 245 V HN 0.917 nan 8.190 nan 0.000 0.431 246 S N 3.819 119.528 115.700 0.016 0.000 4.085 246 S HA 0.168 4.623 4.470 -0.024 0.000 0.189 246 S C 0.799 175.405 174.600 0.011 0.000 1.392 246 S CA -0.382 57.826 58.200 0.013 0.000 0.972 246 S CB -0.629 62.577 63.200 0.009 0.000 1.482 246 S HN 0.822 nan 8.310 nan 0.000 0.446 247 S N 0.000 115.709 115.700 0.014 0.000 2.498 247 S HA 0.000 4.455 4.470 -0.024 0.000 0.327 247 S CA 0.000 58.208 58.200 0.013 0.000 1.107 247 S CB 0.000 63.210 63.200 0.017 0.000 0.593 247 S HN 0.000 nan 8.310 nan 0.000 0.517