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 2ojw_1_A DATA FIRST_RESID 0 DATA SEQUENCE YFQSMASSHL NKGIKQVYMS LPQGEKVQAM YIWIDGTGEG LRCKTRTLDS DATA SEQUENCE EPKCVEELPE WNFDGSSTLQ SEGSNSDMYL VPAAMFRDPF RKDPNKLVLC DATA SEQUENCE EVFKYNRRPA ETNLRHTCKR IMDMVSNQHP WFGMEQEYTL MGXDGHPFGW DATA SEQUENCE PSNGFPGPQG PYYCGVGADR AYGRDIVEAH YRACLYAGVK IAGTNAEVMP DATA SEQUENCE AQWEFQIGPC EGISMGDHLW VARFILHRVC EDFGVIATFD PKPIPGNWNG DATA SEQUENCE AGCHTNFSTK AMREENGLKY IEEAIEKLSK RHQYHIRAYD PKGGLDNARR DATA SEQUENCE LTXXXXXSNI NDFSAGVANR SASIRIPRTV GQEKKGYFED RRPSANCDPF DATA SEQUENCE SVTEALIRTC LLNETG 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 0 Y HA 0.000 nan 4.550 nan 0.000 0.201 0 Y C 0.000 175.589 175.900 -0.518 0.000 1.272 0 Y CA 0.000 57.890 58.100 -0.350 0.000 1.940 0 Y CB 0.000 38.356 38.460 -0.174 0.000 1.050 1 F N 1.194 121.203 119.950 0.098 0.000 2.551 1 F HA 0.395 4.921 4.527 -0.001 0.000 0.316 1 F C 0.062 175.881 175.800 0.032 0.000 1.089 1 F CA -1.100 56.922 58.000 0.037 0.000 0.915 1 F CB 1.743 40.743 39.000 -0.001 0.000 1.186 1 F HN 0.329 nan 8.300 nan 0.000 0.456 2 Q N 1.886 121.805 119.800 0.198 0.000 2.304 2 Q HA -0.015 4.324 4.340 -0.002 0.000 0.301 2 Q C -0.391 175.665 176.000 0.092 0.000 1.063 2 Q CA 0.421 56.288 55.803 0.107 0.000 0.947 2 Q CB 0.985 29.774 28.738 0.086 0.000 1.201 2 Q HN 0.714 nan 8.270 nan 0.000 0.389 3 S N 4.012 119.743 115.700 0.051 0.000 2.489 3 S HA 0.274 4.744 4.470 -0.002 0.000 0.291 3 S C 0.676 175.276 174.600 -0.001 0.000 1.151 3 S CA -0.573 57.638 58.200 0.019 0.000 1.082 3 S CB 0.937 64.145 63.200 0.013 0.000 1.019 3 S HN 0.826 nan 8.310 nan 0.000 0.492 4 M N 4.525 124.100 119.600 -0.042 0.000 2.435 4 M HA 0.134 4.613 4.480 -0.002 0.000 0.265 4 M C 1.871 178.104 176.300 -0.111 0.000 1.104 4 M CA 1.048 56.291 55.300 -0.094 0.000 1.140 4 M CB -0.515 31.963 32.600 -0.204 0.000 1.372 4 M HN 0.869 nan 8.290 nan 0.000 0.456 5 A N 0.209 122.978 122.820 -0.086 0.000 1.892 5 A HA -0.176 4.143 4.320 -0.002 0.000 0.218 5 A C 2.109 179.714 177.584 0.035 0.000 1.188 5 A CA 2.433 54.440 52.037 -0.050 0.000 0.631 5 A CB -1.035 17.944 19.000 -0.035 0.000 0.822 5 A HN 0.573 nan 8.150 nan 0.000 0.447 6 S N 0.238 115.955 115.700 0.027 0.000 2.383 6 S HA -0.159 4.310 4.470 -0.002 0.000 0.229 6 S C 2.222 176.856 174.600 0.058 0.000 1.030 6 S CA 1.699 59.915 58.200 0.026 0.000 1.002 6 S CB -0.451 62.747 63.200 -0.003 0.000 0.829 6 S HN 0.920 nan 8.310 nan 0.000 0.467 7 S N 0.669 116.438 115.700 0.115 0.000 2.515 7 S HA -0.032 4.437 4.470 -0.002 0.000 0.231 7 S C 1.095 175.797 174.600 0.170 0.000 0.987 7 S CA 0.645 58.926 58.200 0.136 0.000 0.936 7 S CB -0.374 62.933 63.200 0.178 0.000 0.766 7 S HN 0.540 nan 8.310 nan 0.000 0.528 8 H N 0.527 119.597 119.070 0.001 0.000 2.551 8 H HA 0.485 5.038 4.556 -0.004 0.000 0.271 8 H C 0.339 175.665 175.328 -0.002 0.000 0.984 8 H CA -0.495 55.555 56.048 0.004 0.000 1.164 8 H CB -0.097 29.669 29.762 0.007 0.000 1.437 8 H HN 0.332 nan 8.280 nan 0.000 0.550 9 L N 0.960 122.233 121.223 0.083 0.000 2.467 9 L HA 0.005 4.344 4.340 -0.002 0.000 0.270 9 L C 1.050 177.924 176.870 0.008 0.000 1.205 9 L CA -0.146 54.715 54.840 0.036 0.000 0.828 9 L CB 0.317 42.386 42.059 0.018 0.000 1.101 9 L HN 0.276 nan 8.230 nan 0.000 0.479 10 N N 2.192 120.898 118.700 0.009 0.000 2.399 10 N HA -0.020 4.719 4.740 -0.002 0.000 0.259 10 N C 0.529 176.036 175.510 -0.004 0.000 1.160 10 N CA -0.037 53.013 53.050 -0.001 0.000 0.946 10 N CB 0.850 39.344 38.487 0.011 0.000 1.156 10 N HN 0.478 nan 8.380 nan 0.000 0.489 11 K N 2.736 123.120 120.400 -0.027 0.000 2.217 11 K HA -0.024 4.295 4.320 -0.002 0.000 0.202 11 K C 1.748 178.335 176.600 -0.021 0.000 1.051 11 K CA 0.564 56.828 56.287 -0.038 0.000 0.952 11 K CB -0.378 32.073 32.500 -0.082 0.000 0.736 11 K HN 0.627 nan 8.250 nan 0.000 0.453 12 G N 2.193 110.982 108.800 -0.018 0.000 2.505 12 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.220 12 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.220 12 G C 1.653 176.555 174.900 0.005 0.000 1.145 12 G CA 0.820 45.913 45.100 -0.012 0.000 0.761 12 G HN 0.221 nan 8.290 nan 0.000 0.571 13 I N 0.239 120.827 120.570 0.029 0.000 2.179 13 I HA -0.145 4.024 4.170 -0.002 0.000 0.242 13 I C 2.711 178.927 176.117 0.166 0.000 1.088 13 I CA 1.466 62.813 61.300 0.078 0.000 1.357 13 I CB -0.259 37.811 38.000 0.117 0.000 1.051 13 I HN 0.133 nan 8.210 nan 0.000 0.409 14 K N 0.671 121.150 120.400 0.133 0.000 2.044 14 K HA -0.316 4.003 4.320 -0.002 0.000 0.210 14 K C 2.244 178.915 176.600 0.118 0.000 1.049 14 K CA 2.004 58.372 56.287 0.136 0.000 0.927 14 K CB -0.106 32.419 32.500 0.041 0.000 0.713 14 K HN 0.111 nan 8.250 nan 0.000 0.443 15 Q N 0.601 120.431 119.800 0.050 0.000 2.170 15 Q HA -0.092 4.247 4.340 -0.002 0.000 0.203 15 Q C 1.773 177.782 176.000 0.014 0.000 0.976 15 Q CA 1.367 57.182 55.803 0.021 0.000 0.858 15 Q CB -0.060 28.672 28.738 -0.010 0.000 0.907 15 Q HN 0.201 nan 8.270 nan 0.000 0.433 16 V N -0.097 119.812 119.914 -0.009 0.000 2.307 16 V HA -0.252 3.867 4.120 -0.002 0.000 0.245 16 V C 1.726 177.764 176.094 -0.092 0.000 1.045 16 V CA 1.870 64.118 62.300 -0.086 0.000 1.024 16 V CB -0.786 30.929 31.823 -0.180 0.000 0.651 16 V HN 0.356 nan 8.190 nan 0.000 0.449 17 Y N -0.928 119.368 120.300 -0.007 0.000 2.165 17 Y HA -0.200 4.348 4.550 -0.002 0.000 0.286 17 Y C 2.505 178.405 175.900 0.001 0.000 1.155 17 Y CA 1.340 59.439 58.100 -0.002 0.000 1.164 17 Y CB -0.406 38.053 38.460 -0.001 0.000 0.978 17 Y HN 0.157 nan 8.280 nan 0.000 0.513 18 M N -1.150 118.536 119.600 0.144 0.000 2.630 18 M HA -0.053 4.426 4.480 -0.002 0.000 0.254 18 M C 1.546 177.874 176.300 0.047 0.000 1.092 18 M CA 0.913 56.263 55.300 0.084 0.000 1.087 18 M CB -0.903 31.733 32.600 0.060 0.000 1.453 18 M HN 0.065 nan 8.290 nan 0.000 0.509 19 S N 0.202 115.920 115.700 0.029 0.000 2.575 19 S HA 0.244 4.713 4.470 -0.002 0.000 0.215 19 S C 0.819 175.426 174.600 0.011 0.000 0.966 19 S CA -0.188 58.017 58.200 0.008 0.000 0.911 19 S CB 0.015 63.208 63.200 -0.012 0.000 0.780 19 S HN 0.376 nan 8.310 nan 0.000 0.514 20 L N 3.982 125.220 121.223 0.026 0.000 2.462 20 L HA 0.167 4.506 4.340 -0.002 0.000 0.272 20 L C -1.966 174.923 176.870 0.031 0.000 1.166 20 L CA -1.535 53.321 54.840 0.028 0.000 0.880 20 L CB -0.195 41.896 42.059 0.053 0.000 1.142 20 L HN 0.032 nan 8.230 nan 0.000 0.473 21 P HA -0.050 nan 4.420 nan 0.000 0.264 21 P C -0.095 177.223 177.300 0.030 0.000 1.193 21 P CA -0.154 62.961 63.100 0.024 0.000 0.763 21 P CB 0.630 32.341 31.700 0.018 0.000 0.810 22 Q N 2.602 122.423 119.800 0.034 0.000 2.269 22 Q HA 0.176 4.515 4.340 -0.002 0.000 0.201 22 Q C 0.843 176.862 176.000 0.030 0.000 0.946 22 Q CA 0.658 56.483 55.803 0.037 0.000 0.877 22 Q CB -0.109 28.655 28.738 0.043 0.000 0.963 22 Q HN 0.598 nan 8.270 nan 0.000 0.472 23 G N 1.225 110.041 108.800 0.026 0.000 2.451 23 G HA2 -0.295 3.664 3.960 -0.002 0.000 0.208 23 G HA3 -0.295 3.664 3.960 -0.002 0.000 0.208 23 G C -0.194 174.718 174.900 0.020 0.000 1.248 23 G CA -0.009 45.103 45.100 0.021 0.000 0.989 23 G HN 0.303 nan 8.290 nan 0.000 0.559 24 E N 0.577 120.786 120.200 0.016 0.000 2.230 24 E HA 0.090 4.439 4.350 -0.002 0.000 0.192 24 E C 0.822 177.430 176.600 0.013 0.000 0.987 24 E CA 0.442 56.850 56.400 0.013 0.000 0.841 24 E CB 0.040 29.745 29.700 0.009 0.000 0.783 24 E HN 0.271 nan 8.360 nan 0.000 0.481 25 K N 1.407 121.816 120.400 0.014 0.000 2.355 25 K HA 0.203 4.522 4.320 -0.002 0.000 0.270 25 K C -0.197 176.416 176.600 0.022 0.000 1.003 25 K CA -0.059 56.236 56.287 0.014 0.000 0.957 25 K CB 1.401 33.908 32.500 0.012 0.000 0.939 25 K HN -0.127 nan 8.250 nan 0.000 0.482 26 V N 2.685 122.611 119.914 0.021 0.000 2.680 26 V HA 0.215 4.335 4.120 -0.002 0.000 0.309 26 V C -0.251 175.867 176.094 0.040 0.000 1.052 26 V CA -0.929 61.391 62.300 0.033 0.000 0.908 26 V CB 1.912 33.752 31.823 0.028 0.000 1.001 26 V HN 0.620 nan 8.190 nan 0.000 0.431 27 Q N 2.441 122.278 119.800 0.063 0.000 2.257 27 Q HA 0.760 5.099 4.340 -0.002 0.000 0.255 27 Q C -0.391 175.677 176.000 0.114 0.000 0.920 27 Q CA -0.425 55.428 55.803 0.084 0.000 0.927 27 Q CB 2.050 30.848 28.738 0.100 0.000 1.229 27 Q HN 0.896 nan 8.270 nan 0.000 0.433 28 A N 3.314 126.220 122.820 0.144 0.000 2.340 28 A HA 0.465 4.785 4.320 -0.002 0.000 0.297 28 A C -0.865 176.929 177.584 0.350 0.000 1.195 28 A CA -0.612 51.556 52.037 0.219 0.000 0.769 28 A CB 0.632 19.790 19.000 0.262 0.000 1.163 28 A HN 0.833 nan 8.150 nan 0.000 0.472 29 M N 3.482 123.265 119.600 0.305 0.000 2.108 29 M HA 0.418 4.897 4.480 -0.002 0.000 0.347 29 M C -1.567 174.941 176.300 0.346 0.000 1.326 29 M CA -0.258 55.245 55.300 0.338 0.000 1.126 29 M CB 0.063 32.803 32.600 0.234 0.000 1.606 29 M HN 0.641 nan 8.290 nan 0.000 0.462 30 Y N 5.504 125.953 120.300 0.248 0.000 2.316 30 Y HA 0.487 5.035 4.550 -0.002 0.000 0.331 30 Y C -0.177 175.853 175.900 0.218 0.000 1.083 30 Y CA -0.421 57.839 58.100 0.267 0.000 1.206 30 Y CB 0.688 39.412 38.460 0.440 0.000 1.195 30 Y HN 0.532 nan 8.280 nan 0.000 0.497 31 I N 3.751 124.443 120.570 0.204 0.000 2.545 31 I HA 0.456 4.625 4.170 -0.002 0.000 0.292 31 I C -1.137 175.071 176.117 0.152 0.000 1.040 31 I CA -0.731 60.546 61.300 -0.039 0.000 1.068 31 I CB 1.647 39.388 38.000 -0.433 0.000 1.251 31 I HN 0.742 nan 8.210 nan 0.000 0.424 32 W N 5.324 126.490 121.300 -0.224 0.000 3.074 32 W HA 0.766 5.426 4.660 -0.000 0.000 0.332 32 W C -2.277 174.066 176.519 -0.293 0.000 1.253 32 W CA -0.982 56.212 57.345 -0.252 0.000 1.180 32 W CB 0.378 29.668 29.460 -0.284 0.000 1.445 32 W HN 0.126 nan 8.180 nan 0.000 0.573 33 I N 3.664 124.154 120.570 -0.134 0.000 2.365 33 I HA 0.176 4.345 4.170 -0.002 0.000 0.291 33 I C 0.507 176.582 176.117 -0.070 0.000 1.004 33 I CA -0.284 60.854 61.300 -0.269 0.000 1.311 33 I CB 0.582 38.331 38.000 -0.418 0.000 1.401 33 I HN 0.524 nan 8.210 nan 0.000 0.491 34 D N 4.366 124.692 120.400 -0.123 0.000 2.496 34 D HA 0.154 4.793 4.640 -0.002 0.000 0.283 34 D C 1.333 177.650 176.300 0.029 0.000 1.214 34 D CA -0.451 53.542 54.000 -0.011 0.000 1.089 34 D CB 0.125 40.868 40.800 -0.095 0.000 1.141 34 D HN 0.524 nan 8.370 nan 0.000 0.580 35 G N -2.022 106.809 108.800 0.051 0.000 2.650 35 G HA2 -0.103 3.856 3.960 -0.002 0.000 0.214 35 G HA3 -0.103 3.856 3.960 -0.002 0.000 0.214 35 G C 1.307 176.227 174.900 0.033 0.000 1.136 35 G CA 1.166 46.298 45.100 0.053 0.000 0.789 35 G HN 0.673 nan 8.290 nan 0.000 0.536 36 T N -3.155 111.411 114.554 0.019 0.000 3.067 36 T HA 0.320 4.669 4.350 -0.002 0.000 0.257 36 T C 2.110 176.839 174.700 0.048 0.000 1.105 36 T CA 1.040 63.156 62.100 0.026 0.000 1.104 36 T CB -0.020 68.855 68.868 0.012 0.000 0.925 36 T HN 1.158 nan 8.240 nan 0.000 0.498 37 G N 1.198 110.024 108.800 0.043 0.000 2.189 37 G HA2 -0.295 3.664 3.960 -0.002 0.000 0.267 37 G HA3 -0.295 3.664 3.960 -0.002 0.000 0.267 37 G C 0.666 175.663 174.900 0.163 0.000 0.975 37 G CA 0.669 45.813 45.100 0.075 0.000 0.644 37 G HN 0.607 nan 8.290 nan 0.000 0.537 38 E N -0.651 119.642 120.200 0.154 0.000 2.441 38 E HA 0.266 4.615 4.350 -0.002 0.000 0.212 38 E C 1.467 178.196 176.600 0.214 0.000 0.840 38 E CA 0.227 56.793 56.400 0.276 0.000 1.143 38 E CB 0.717 30.533 29.700 0.192 0.000 1.153 38 E HN 0.435 nan 8.360 nan 0.000 0.539 39 G N 1.646 110.471 108.800 0.041 0.000 2.338 39 G HA2 0.504 4.463 3.960 -0.002 0.000 0.298 39 G HA3 0.504 4.463 3.960 -0.002 0.000 0.298 39 G C -0.522 174.300 174.900 -0.130 0.000 1.140 39 G CA -0.426 44.640 45.100 -0.058 0.000 0.860 39 G HN -0.067 nan 8.290 nan 0.000 0.470 40 L N 2.442 123.599 121.223 -0.111 0.000 2.325 40 L HA 0.601 4.940 4.340 -0.002 0.000 0.279 40 L C 0.323 176.987 176.870 -0.342 0.000 1.054 40 L CA -0.920 53.821 54.840 -0.165 0.000 0.804 40 L CB 1.371 43.514 42.059 0.140 0.000 1.200 40 L HN 0.342 nan 8.230 nan 0.000 0.436 41 R N 1.736 121.808 120.500 -0.715 0.000 2.854 41 R HA 0.777 5.116 4.340 -0.002 0.000 0.271 41 R C -1.081 174.511 176.300 -1.180 0.000 0.994 41 R CA -0.580 54.871 56.100 -1.082 0.000 0.945 41 R CB 2.064 31.301 30.300 -1.771 0.000 1.194 41 R HN 0.880 nan 8.270 nan 0.000 0.476 42 C N -0.846 117.951 119.300 -0.837 0.000 3.284 42 C HA 0.811 5.270 4.460 -0.002 0.000 0.338 42 C C -1.314 173.662 174.990 -0.024 0.000 1.237 42 C CA -0.986 57.832 59.018 -0.332 0.000 1.276 42 C CB 2.069 29.756 27.740 -0.089 0.000 1.601 42 C HN 0.980 nan 8.230 nan 0.000 0.494 43 K N 0.645 121.182 120.400 0.227 0.000 2.615 43 K HA 0.828 5.147 4.320 -0.002 0.000 0.291 43 K C -1.310 175.523 176.600 0.389 0.000 1.017 43 K CA -0.347 56.084 56.287 0.239 0.000 0.882 43 K CB 1.633 34.227 32.500 0.157 0.000 1.522 43 K HN 0.704 nan 8.250 nan 0.000 0.412 44 T N 1.197 115.978 114.554 0.378 0.000 2.841 44 T HA 0.519 4.868 4.350 -0.002 0.000 0.283 44 T C -1.068 173.815 174.700 0.305 0.000 1.000 44 T CA -0.984 61.325 62.100 0.349 0.000 0.977 44 T CB 1.065 70.063 68.868 0.216 0.000 0.979 44 T HN 0.669 nan 8.240 nan 0.000 0.446 45 R N 0.495 121.030 120.500 0.058 0.000 2.803 45 R HA 0.743 5.082 4.340 -0.002 0.000 0.276 45 R C -1.113 175.126 176.300 -0.101 0.000 0.978 45 R CA -0.842 55.136 56.100 -0.203 0.000 0.939 45 R CB 0.875 30.649 30.300 -0.876 0.000 1.179 45 R HN 0.422 nan 8.270 nan 0.000 0.472 46 T N 3.394 117.893 114.554 -0.091 0.000 2.806 46 T HA 0.362 4.711 4.350 -0.002 0.000 0.290 46 T C 0.139 174.795 174.700 -0.074 0.000 0.966 46 T CA -0.510 61.563 62.100 -0.046 0.000 1.060 46 T CB 0.607 69.462 68.868 -0.022 0.000 0.927 46 T HN 0.293 nan 8.240 nan 0.000 0.485 47 L N 2.188 123.388 121.223 -0.040 0.000 2.322 47 L HA 0.448 4.787 4.340 -0.002 0.000 0.269 47 L C 0.850 177.708 176.870 -0.021 0.000 1.012 47 L CA -1.012 53.805 54.840 -0.038 0.000 0.815 47 L CB 1.304 43.353 42.059 -0.017 0.000 1.295 47 L HN 0.500 nan 8.230 nan 0.000 0.438 48 D N -0.099 120.288 120.400 -0.022 0.000 2.183 48 D HA -0.023 4.616 4.640 -0.002 0.000 0.203 48 D C 0.474 176.771 176.300 -0.006 0.000 0.969 48 D CA 0.881 54.873 54.000 -0.014 0.000 0.842 48 D CB 0.366 41.157 40.800 -0.015 0.000 0.957 48 D HN 0.577 nan 8.370 nan 0.000 0.484 49 S N -1.334 114.363 115.700 -0.005 0.000 2.625 49 S HA 0.276 4.745 4.470 -0.002 0.000 0.271 49 S C -0.739 173.863 174.600 0.002 0.000 1.161 49 S CA -1.084 57.116 58.200 -0.000 0.000 0.820 49 S CB 2.428 65.627 63.200 -0.003 0.000 1.137 49 S HN -0.020 nan 8.310 nan 0.000 0.470 50 E N 2.219 122.422 120.200 0.004 0.000 2.257 50 E HA 0.291 4.640 4.350 -0.002 0.000 0.278 50 E C -2.210 174.389 176.600 -0.002 0.000 1.049 50 E CA -1.901 54.502 56.400 0.005 0.000 0.876 50 E CB 0.347 30.051 29.700 0.006 0.000 1.035 50 E HN 0.349 nan 8.360 nan 0.000 0.419 51 P HA 0.075 nan 4.420 nan 0.000 0.271 51 P C -0.433 176.855 177.300 -0.020 0.000 1.216 51 P CA -0.217 62.877 63.100 -0.011 0.000 0.776 51 P CB 1.083 32.775 31.700 -0.012 0.000 0.881 52 K N 0.781 121.167 120.400 -0.023 0.000 2.314 52 K HA 0.113 4.432 4.320 -0.002 0.000 0.198 52 K C 0.568 177.144 176.600 -0.040 0.000 1.045 52 K CA 0.769 57.038 56.287 -0.029 0.000 0.988 52 K CB -0.268 32.218 32.500 -0.023 0.000 0.783 52 K HN 0.725 nan 8.250 nan 0.000 0.484 53 C N -4.739 114.536 119.300 -0.042 0.000 3.311 53 C HA 0.360 4.819 4.460 -0.002 0.000 0.325 53 C C 1.544 176.500 174.990 -0.056 0.000 1.352 53 C CA -1.255 57.730 59.018 -0.055 0.000 1.308 53 C CB 0.736 28.449 27.740 -0.043 0.000 1.619 53 C HN -0.054 nan 8.230 nan 0.000 0.469 54 V N 1.139 121.010 119.914 -0.071 0.000 2.469 54 V HA -0.168 3.951 4.120 -0.002 0.000 0.251 54 V C 2.262 178.332 176.094 -0.040 0.000 1.064 54 V CA 2.830 65.089 62.300 -0.068 0.000 1.066 54 V CB -0.627 31.148 31.823 -0.079 0.000 0.667 54 V HN 0.991 nan 8.190 nan 0.000 0.461 55 E N 0.161 120.343 120.200 -0.030 0.000 2.204 55 E HA -0.176 4.173 4.350 -0.002 0.000 0.195 55 E C 2.031 178.624 176.600 -0.011 0.000 0.990 55 E CA 1.292 57.682 56.400 -0.017 0.000 0.821 55 E CB -0.172 29.519 29.700 -0.015 0.000 0.750 55 E HN 0.741 nan 8.360 nan 0.000 0.477 56 E N -0.139 120.053 120.200 -0.015 0.000 2.502 56 E HA 0.046 4.395 4.350 -0.002 0.000 0.194 56 E C -0.043 176.558 176.600 0.001 0.000 1.062 56 E CA -0.097 56.298 56.400 -0.008 0.000 0.867 56 E CB 0.197 29.890 29.700 -0.012 0.000 0.888 56 E HN 0.231 nan 8.360 nan 0.000 0.510 57 L N 2.918 124.143 121.223 0.004 0.000 2.350 57 L HA 0.253 4.593 4.340 -0.002 0.000 0.275 57 L C -1.903 175.009 176.870 0.071 0.000 1.099 57 L CA -2.049 52.811 54.840 0.032 0.000 0.808 57 L CB 0.375 42.428 42.059 -0.010 0.000 1.149 57 L HN -0.101 nan 8.230 nan 0.000 0.442 58 P HA 0.153 nan 4.420 nan 0.000 0.277 58 P C -0.704 176.725 177.300 0.216 0.000 1.240 58 P CA -0.560 62.601 63.100 0.102 0.000 0.798 58 P CB 0.745 32.455 31.700 0.017 0.000 0.979 59 E N 0.072 120.381 120.200 0.182 0.000 2.422 59 E HA 0.102 4.451 4.350 -0.002 0.000 0.260 59 E C -0.715 176.085 176.600 0.334 0.000 1.108 59 E CA 0.335 56.892 56.400 0.263 0.000 0.943 59 E CB 0.368 30.181 29.700 0.189 0.000 0.961 59 E HN 0.423 nan 8.360 nan 0.000 0.443 60 W N 1.163 122.547 121.300 0.139 0.000 3.305 60 W HA 0.320 4.979 4.660 -0.002 0.000 0.398 60 W C -1.313 175.210 176.519 0.007 0.000 1.077 60 W CA -0.387 56.953 57.345 -0.008 0.000 1.137 60 W CB 0.581 29.889 29.460 -0.254 0.000 1.501 60 W HN 0.688 nan 8.180 nan 0.000 0.612 61 N N 0.510 119.095 118.700 -0.192 0.000 3.046 61 N HA 0.566 5.305 4.740 -0.002 0.000 0.243 61 N C -1.483 173.708 175.510 -0.531 0.000 1.452 61 N CA -0.455 52.394 53.050 -0.336 0.000 0.882 61 N CB 2.621 40.917 38.487 -0.318 0.000 1.425 61 N HN 0.369 nan 8.380 nan 0.000 0.517 62 F N -1.763 117.844 119.950 -0.572 0.000 2.923 62 F HA 0.521 5.047 4.527 -0.001 0.000 0.323 62 F C -1.576 174.049 175.800 -0.293 0.000 1.189 62 F CA -1.034 56.660 58.000 -0.510 0.000 0.930 62 F CB 0.907 39.502 39.000 -0.675 0.000 1.414 62 F HN 0.332 nan 8.300 nan 0.000 0.496 63 D N 0.565 120.922 120.400 -0.072 0.000 2.456 63 D HA 0.338 4.977 4.640 -0.002 0.000 0.219 63 D C 1.017 177.317 176.300 0.000 0.000 1.126 63 D CA -0.034 53.905 54.000 -0.101 0.000 0.890 63 D CB 1.147 41.944 40.800 -0.005 0.000 1.025 63 D HN 0.876 nan 8.370 nan 0.000 0.511 64 G N 1.970 110.637 108.800 -0.221 0.000 2.534 64 G HA2 -0.186 3.773 3.960 -0.002 0.000 0.217 64 G HA3 -0.186 3.773 3.960 -0.002 0.000 0.217 64 G C 1.358 176.281 174.900 0.039 0.000 1.128 64 G CA 0.722 45.794 45.100 -0.046 0.000 0.784 64 G HN 0.521 nan 8.290 nan 0.000 0.542 65 S N -0.329 115.368 115.700 -0.005 0.000 2.561 65 S HA 0.088 4.557 4.470 -0.002 0.000 0.225 65 S C 1.864 176.488 174.600 0.039 0.000 0.977 65 S CA 1.035 59.240 58.200 0.009 0.000 0.926 65 S CB 0.109 63.298 63.200 -0.020 0.000 0.769 65 S HN 0.082 nan 8.310 nan 0.000 0.533 66 S N 1.181 116.928 115.700 0.078 0.000 2.540 66 S HA 0.170 4.639 4.470 -0.002 0.000 0.218 66 S C 1.128 175.787 174.600 0.098 0.000 0.977 66 S CA 0.443 58.691 58.200 0.080 0.000 0.918 66 S CB 0.490 63.740 63.200 0.082 0.000 0.806 66 S HN 0.880 nan 8.310 nan 0.000 0.496 67 T N -1.152 113.488 114.554 0.143 0.000 3.332 67 T HA 0.372 4.721 4.350 -0.002 0.000 0.304 67 T C 0.434 175.201 174.700 0.112 0.000 0.971 67 T CA -0.325 61.860 62.100 0.142 0.000 0.954 67 T CB -0.439 68.599 68.868 0.284 0.000 1.175 67 T HN 0.142 nan 8.240 nan 0.000 0.519 68 L N 0.467 121.740 121.223 0.083 0.000 3.634 68 L HA -0.266 4.073 4.340 -0.002 0.000 0.423 68 L C 0.952 177.865 176.870 0.072 0.000 1.253 68 L CA 0.817 55.694 54.840 0.061 0.000 0.885 68 L CB -1.542 40.541 42.059 0.041 0.000 1.789 68 L HN 0.561 nan 8.230 nan 0.000 0.904 69 Q N -1.488 118.367 119.800 0.092 0.000 2.342 69 Q HA 0.162 4.501 4.340 -0.002 0.000 0.261 69 Q C 0.725 176.755 176.000 0.051 0.000 0.841 69 Q CA 0.773 56.630 55.803 0.092 0.000 0.969 69 Q CB 1.272 30.110 28.738 0.168 0.000 1.136 69 Q HN 0.668 nan 8.270 nan 0.000 0.528 70 S N -0.642 115.072 115.700 0.024 0.000 2.776 70 S HA 0.496 4.965 4.470 -0.002 0.000 0.292 70 S C -1.179 173.407 174.600 -0.024 0.000 1.187 70 S CA -1.000 57.196 58.200 -0.007 0.000 0.834 70 S CB 1.911 65.082 63.200 -0.048 0.000 1.199 70 S HN 0.051 nan 8.310 nan 0.000 0.514 71 E N -0.481 119.688 120.200 -0.053 0.000 2.227 71 E HA 0.534 4.883 4.350 -0.002 0.000 0.268 71 E C 1.098 177.654 176.600 -0.074 0.000 0.990 71 E CA -0.740 55.626 56.400 -0.057 0.000 0.856 71 E CB 0.981 30.640 29.700 -0.068 0.000 1.159 71 E HN 0.752 nan 8.360 nan 0.000 0.401 72 G N 0.549 109.313 108.800 -0.059 0.000 2.408 72 G HA2 -0.264 3.695 3.960 -0.002 0.000 0.217 72 G HA3 -0.264 3.695 3.960 -0.002 0.000 0.217 72 G C 1.468 176.324 174.900 -0.073 0.000 1.150 72 G CA 0.955 46.020 45.100 -0.059 0.000 0.776 72 G HN 0.508 nan 8.290 nan 0.000 0.542 73 S N -0.522 115.131 115.700 -0.077 0.000 2.515 73 S HA 0.017 4.486 4.470 -0.002 0.000 0.231 73 S C 1.036 175.569 174.600 -0.112 0.000 0.987 73 S CA 0.929 59.079 58.200 -0.084 0.000 0.936 73 S CB 0.034 63.187 63.200 -0.079 0.000 0.766 73 S HN 0.293 nan 8.310 nan 0.000 0.528 74 N N 0.571 119.188 118.700 -0.138 0.000 2.700 74 N HA 0.211 4.950 4.740 -0.002 0.000 0.242 74 N C 0.310 175.714 175.510 -0.177 0.000 1.541 74 N CA 0.413 53.352 53.050 -0.185 0.000 0.764 74 N CB 0.725 39.040 38.487 -0.286 0.000 1.319 74 N HN 0.209 nan 8.380 nan 0.000 0.518 75 S N -1.310 114.297 115.700 -0.155 0.000 2.470 75 S HA 0.143 4.612 4.470 -0.002 0.000 0.222 75 S C 0.347 174.804 174.600 -0.238 0.000 1.024 75 S CA 0.041 58.144 58.200 -0.162 0.000 0.931 75 S CB 0.014 63.136 63.200 -0.130 0.000 0.791 75 S HN 0.238 nan 8.310 nan 0.000 0.513 76 D N 2.035 122.279 120.400 -0.261 0.000 2.488 76 D HA 0.359 4.998 4.640 -0.002 0.000 0.238 76 D C -0.242 175.770 176.300 -0.480 0.000 1.138 76 D CA 1.037 54.808 54.000 -0.381 0.000 0.873 76 D CB 0.284 40.868 40.800 -0.359 0.000 1.183 76 D HN 0.333 nan 8.370 nan 0.000 0.458 77 M N 1.259 120.414 119.600 -0.742 0.000 2.572 77 M HA 0.340 4.819 4.480 -0.002 0.000 0.299 77 M C -1.077 174.858 176.300 -0.609 0.000 1.205 77 M CA -0.946 53.923 55.300 -0.718 0.000 0.876 77 M CB 1.757 33.795 32.600 -0.936 0.000 1.728 77 M HN 0.245 nan 8.290 nan 0.000 0.458 78 Y N 1.627 121.820 120.300 -0.178 0.000 2.310 78 Y HA 0.529 5.078 4.550 -0.002 0.000 0.326 78 Y C -0.381 175.581 175.900 0.103 0.000 1.151 78 Y CA -0.291 57.804 58.100 -0.009 0.000 1.195 78 Y CB 0.865 39.379 38.460 0.089 0.000 1.210 78 Y HN 0.429 nan 8.280 nan 0.000 0.483 79 L N 4.077 125.482 121.223 0.303 0.000 2.319 79 L HA 0.549 4.888 4.340 -0.002 0.000 0.281 79 L C -1.134 175.947 176.870 0.352 0.000 1.005 79 L CA -0.857 54.153 54.840 0.284 0.000 0.828 79 L CB 1.254 43.446 42.059 0.223 0.000 1.227 79 L HN 0.312 nan 8.230 nan 0.000 0.415 80 V N 4.598 124.707 119.914 0.326 0.000 2.357 80 V HA 0.334 4.453 4.120 -0.002 0.000 0.284 80 V C -2.167 174.036 176.094 0.182 0.000 1.018 80 V CA -1.992 60.459 62.300 0.252 0.000 0.841 80 V CB 1.577 33.551 31.823 0.251 0.000 0.991 80 V HN 0.559 nan 8.190 nan 0.000 0.437 81 P HA 0.127 nan 4.420 nan 0.000 0.262 81 P C 0.261 177.581 177.300 0.033 0.000 1.182 81 P CA 0.429 63.532 63.100 0.004 0.000 0.761 81 P CB 1.046 32.711 31.700 -0.058 0.000 0.795 82 A N 3.185 126.026 122.820 0.034 0.000 1.997 82 A HA 0.636 4.955 4.320 -0.002 0.000 0.198 82 A C 0.616 178.226 177.584 0.043 0.000 1.449 82 A CA 0.933 53.006 52.037 0.058 0.000 0.908 82 A CB 0.033 19.088 19.000 0.093 0.000 0.984 82 A HN 0.556 nan 8.150 nan 0.000 0.487 83 A N -0.439 122.402 122.820 0.035 0.000 2.517 83 A HA 0.689 5.008 4.320 -0.002 0.000 0.297 83 A C -0.852 176.673 177.584 -0.098 0.000 1.050 83 A CA -0.167 51.853 52.037 -0.028 0.000 0.694 83 A CB 0.900 19.969 19.000 0.115 0.000 1.277 83 A HN 0.542 nan 8.150 nan 0.000 0.400 84 M N 2.045 121.447 119.600 -0.331 0.000 2.535 84 M HA 0.897 5.376 4.480 -0.002 0.000 0.314 84 M C -2.102 173.853 176.300 -0.574 0.000 1.153 84 M CA -0.492 54.647 55.300 -0.268 0.000 0.924 84 M CB 1.357 33.851 32.600 -0.177 0.000 1.710 84 M HN 0.647 nan 8.290 nan 0.000 0.451 85 F N 1.139 121.055 119.950 -0.056 0.000 2.645 85 F HA 0.542 5.068 4.527 -0.001 0.000 0.310 85 F C -0.457 175.320 175.800 -0.038 0.000 1.102 85 F CA -0.792 57.170 58.000 -0.063 0.000 0.952 85 F CB 1.881 40.839 39.000 -0.070 0.000 1.326 85 F HN 0.498 nan 8.300 nan 0.000 0.456 86 R N 0.590 121.166 120.500 0.126 0.000 2.594 86 R HA 0.194 4.533 4.340 -0.002 0.000 0.272 86 R C -0.845 175.548 176.300 0.155 0.000 1.074 86 R CA -0.521 55.620 56.100 0.068 0.000 1.105 86 R CB 0.356 30.590 30.300 -0.110 0.000 1.008 86 R HN 0.408 nan 8.270 nan 0.000 0.472 87 D N 3.554 124.066 120.400 0.186 0.000 2.365 87 D HA 0.082 4.722 4.640 -0.002 0.000 0.237 87 D C -1.579 174.788 176.300 0.112 0.000 1.190 87 D CA -2.187 51.917 54.000 0.174 0.000 0.867 87 D CB 1.309 42.236 40.800 0.211 0.000 1.050 87 D HN 0.266 nan 8.370 nan 0.000 0.491 88 P HA -0.015 nan 4.420 nan 0.000 0.241 88 P C 0.945 177.948 177.300 -0.495 0.000 1.191 88 P CA 0.344 63.229 63.100 -0.358 0.000 0.771 88 P CB 0.028 31.437 31.700 -0.484 0.000 0.929 89 F N 0.120 120.086 119.950 0.027 0.000 2.473 89 F HA 0.228 4.754 4.527 -0.002 0.000 0.294 89 F C 2.436 178.238 175.800 0.003 0.000 1.103 89 F CA 0.676 58.679 58.000 0.004 0.000 1.442 89 F CB -0.406 38.619 39.000 0.041 0.000 1.097 89 F HN -0.183 nan 8.300 nan 0.000 0.547 90 R N -0.620 119.977 120.500 0.162 0.000 2.453 90 R HA 0.220 4.559 4.340 -0.002 0.000 0.233 90 R C -0.259 176.087 176.300 0.077 0.000 0.895 90 R CA -0.107 56.066 56.100 0.122 0.000 1.028 90 R CB 0.603 30.997 30.300 0.156 0.000 1.255 90 R HN -0.063 nan 8.270 nan 0.000 0.571 91 K N 0.702 121.142 120.400 0.067 0.000 3.538 91 K HA -0.120 4.199 4.320 -0.002 0.000 0.805 91 K C -1.448 175.267 176.600 0.193 0.000 2.554 91 K CA 0.343 56.693 56.287 0.105 0.000 1.613 91 K CB -0.355 32.154 32.500 0.015 0.000 2.711 91 K HN 0.031 nan 8.250 nan 0.000 0.184 92 D N 2.188 122.749 120.400 0.267 0.000 2.586 92 D HA -0.001 4.638 4.640 -0.002 0.000 0.234 92 D C -1.439 174.920 176.300 0.098 0.000 1.132 92 D CA -0.421 53.669 54.000 0.150 0.000 0.860 92 D CB 0.395 41.269 40.800 0.122 0.000 1.159 92 D HN 0.218 nan 8.370 nan 0.000 0.490 93 P HA 0.097 nan 4.420 nan 0.000 0.280 93 P C -0.445 176.894 177.300 0.065 0.000 1.431 93 P CA -0.318 62.815 63.100 0.055 0.000 1.058 93 P CB 0.626 32.349 31.700 0.038 0.000 1.521 94 N N 1.677 120.432 118.700 0.091 0.000 2.525 94 N HA 0.170 4.909 4.740 -0.002 0.000 0.271 94 N C 0.233 175.812 175.510 0.116 0.000 1.194 94 N CA 0.197 53.310 53.050 0.104 0.000 0.964 94 N CB 1.064 39.623 38.487 0.120 0.000 1.126 94 N HN 0.003 nan 8.380 nan 0.000 0.452 95 K N 1.493 121.962 120.400 0.115 0.000 2.318 95 K HA 0.503 4.823 4.320 -0.002 0.000 0.249 95 K C -0.260 176.424 176.600 0.141 0.000 0.942 95 K CA -0.594 55.758 56.287 0.108 0.000 0.808 95 K CB 1.870 34.404 32.500 0.058 0.000 1.189 95 K HN 0.377 nan 8.250 nan 0.000 0.428 96 L N 1.479 122.794 121.223 0.153 0.000 2.307 96 L HA 0.502 4.841 4.340 -0.002 0.000 0.282 96 L C -0.355 176.567 176.870 0.087 0.000 1.051 96 L CA -1.199 53.725 54.840 0.140 0.000 0.804 96 L CB 1.474 43.641 42.059 0.180 0.000 1.197 96 L HN 0.131 nan 8.230 nan 0.000 0.431 97 V N 4.181 124.088 119.914 -0.012 0.000 2.419 97 V HA 0.240 4.359 4.120 -0.002 0.000 0.287 97 V C -0.204 175.852 176.094 -0.063 0.000 1.017 97 V CA -0.509 61.724 62.300 -0.113 0.000 0.844 97 V CB 1.689 33.234 31.823 -0.464 0.000 1.011 97 V HN 0.460 nan 8.190 nan 0.000 0.429 98 L N 5.273 126.524 121.223 0.046 0.000 2.367 98 L HA 0.504 4.843 4.340 -0.002 0.000 0.275 98 L C -0.126 176.784 176.870 0.066 0.000 1.129 98 L CA 0.850 55.734 54.840 0.074 0.000 0.839 98 L CB 0.581 42.743 42.059 0.172 0.000 1.133 98 L HN 0.770 nan 8.230 nan 0.000 0.453 99 C N 3.733 123.086 119.300 0.089 0.000 2.614 99 C HA 0.494 4.953 4.460 -0.002 0.000 0.320 99 C C -0.003 175.041 174.990 0.090 0.000 1.200 99 C CA -0.895 58.188 59.018 0.109 0.000 1.700 99 C CB 1.629 29.474 27.740 0.175 0.000 2.275 99 C HN 0.780 nan 8.230 nan 0.000 0.492 100 E N 0.749 121.007 120.200 0.097 0.000 2.266 100 E HA 0.465 4.815 4.350 -0.002 0.000 0.277 100 E C -1.032 175.556 176.600 -0.020 0.000 1.018 100 E CA -0.255 56.145 56.400 0.001 0.000 0.840 100 E CB 1.411 31.134 29.700 0.038 0.000 1.082 100 E HN 0.425 nan 8.360 nan 0.000 0.395 101 V N 4.167 123.955 119.914 -0.211 0.000 2.427 101 V HA 0.374 4.493 4.120 -0.002 0.000 0.286 101 V C -0.588 175.180 176.094 -0.544 0.000 1.034 101 V CA -0.367 61.846 62.300 -0.145 0.000 0.893 101 V CB 0.343 32.180 31.823 0.022 0.000 0.982 101 V HN 0.487 nan 8.190 nan 0.000 0.452 102 F N 2.308 122.296 119.950 0.062 0.000 2.593 102 F HA 0.592 5.118 4.527 -0.001 0.000 0.320 102 F C 0.471 176.312 175.800 0.068 0.000 1.060 102 F CA -0.982 57.033 58.000 0.025 0.000 0.940 102 F CB 1.764 40.753 39.000 -0.019 0.000 1.268 102 F HN 0.279 nan 8.300 nan 0.000 0.475 103 K N 0.345 120.853 120.400 0.180 0.000 2.127 103 K HA 0.155 4.474 4.320 -0.002 0.000 0.240 103 K C 0.829 177.483 176.600 0.090 0.000 1.024 103 K CA -0.513 55.810 56.287 0.059 0.000 0.918 103 K CB 0.509 32.963 32.500 -0.077 0.000 1.108 103 K HN 0.783 nan 8.250 nan 0.000 0.485 104 Y N 0.428 120.750 120.300 0.037 0.000 2.298 104 Y HA -0.244 4.305 4.550 -0.002 0.000 0.287 104 Y C 1.065 177.050 175.900 0.141 0.000 1.164 104 Y CA 1.582 59.696 58.100 0.023 0.000 1.229 104 Y CB -0.604 37.827 38.460 -0.047 0.000 0.977 104 Y HN 0.556 nan 8.280 nan 0.000 0.538 105 N N 0.417 118.782 118.700 -0.559 0.000 2.251 105 N HA 0.079 4.818 4.740 -0.002 0.000 0.217 105 N C 0.115 175.520 175.510 -0.176 0.000 1.124 105 N CA 0.059 52.884 53.050 -0.375 0.000 0.843 105 N CB -0.225 37.875 38.487 -0.645 0.000 1.024 105 N HN 0.498 nan 8.380 nan 0.000 0.501 106 R N -1.596 118.864 120.500 -0.067 0.000 3.994 106 R HA -0.205 4.134 4.340 -0.002 0.000 0.403 106 R C -0.506 175.767 176.300 -0.044 0.000 1.126 106 R CA 0.829 56.841 56.100 -0.148 0.000 1.143 106 R CB -1.566 28.554 30.300 -0.299 0.000 1.695 106 R HN 0.367 nan 8.270 nan 0.000 0.555 107 R N 0.974 121.457 120.500 -0.029 0.000 2.500 107 R HA 0.247 4.586 4.340 -0.002 0.000 0.275 107 R C -2.240 174.094 176.300 0.057 0.000 1.051 107 R CA -1.735 54.363 56.100 -0.004 0.000 1.088 107 R CB 0.455 30.704 30.300 -0.086 0.000 1.063 107 R HN -0.155 nan 8.270 nan 0.000 0.511 108 P HA 0.006 nan 4.420 nan 0.000 0.268 108 P C -0.886 176.281 177.300 -0.221 0.000 1.205 108 P CA -0.021 62.862 63.100 -0.362 0.000 0.771 108 P CB 0.717 32.126 31.700 -0.484 0.000 0.858 109 A N 3.020 125.698 122.820 -0.237 0.000 2.507 109 A HA -0.036 4.283 4.320 -0.002 0.000 0.235 109 A C 1.457 178.989 177.584 -0.088 0.000 1.070 109 A CA 0.165 52.136 52.037 -0.110 0.000 0.768 109 A CB -0.248 18.712 19.000 -0.067 0.000 1.011 109 A HN 0.575 nan 8.150 nan 0.000 0.502 110 E N 0.134 120.313 120.200 -0.034 0.000 2.130 110 E HA -0.174 4.175 4.350 -0.002 0.000 0.196 110 E C 1.853 178.447 176.600 -0.010 0.000 0.998 110 E CA 2.326 58.717 56.400 -0.015 0.000 0.806 110 E CB -0.224 29.481 29.700 0.008 0.000 0.738 110 E HN 0.882 nan 8.360 nan 0.000 0.459 111 T N -1.661 112.888 114.554 -0.008 0.000 3.144 111 T HA 0.057 4.406 4.350 -0.002 0.000 0.249 111 T C 0.656 175.337 174.700 -0.031 0.000 1.089 111 T CA -0.294 61.807 62.100 0.001 0.000 0.989 111 T CB -0.124 68.753 68.868 0.015 0.000 0.992 111 T HN -0.113 nan 8.240 nan 0.000 0.540 112 N N 1.994 120.644 118.700 -0.084 0.000 2.605 112 N HA 0.170 4.909 4.740 -0.002 0.000 0.258 112 N C 0.696 176.147 175.510 -0.099 0.000 1.156 112 N CA -0.505 52.456 53.050 -0.149 0.000 1.008 112 N CB -0.248 38.063 38.487 -0.293 0.000 1.354 112 N HN 0.447 nan 8.380 nan 0.000 0.509 113 L N 1.641 122.837 121.223 -0.045 0.000 2.492 113 L HA 0.124 4.463 4.340 -0.002 0.000 0.223 113 L C 2.248 179.023 176.870 -0.158 0.000 1.132 113 L CA 0.110 54.949 54.840 -0.000 0.000 0.850 113 L CB -0.117 42.035 42.059 0.155 0.000 0.966 113 L HN 0.446 nan 8.230 nan 0.000 0.454 114 R N -0.101 120.096 120.500 -0.504 0.000 2.115 114 R HA -0.205 4.135 4.340 -0.002 0.000 0.230 114 R C 2.279 178.367 176.300 -0.353 0.000 1.111 114 R CA 1.292 56.837 56.100 -0.926 0.000 0.976 114 R CB -0.140 29.453 30.300 -1.179 0.000 0.870 114 R HN 0.322 nan 8.270 nan 0.000 0.445 115 H N -0.357 118.558 119.070 -0.259 0.000 2.290 115 H HA -0.084 4.471 4.556 -0.002 0.000 0.298 115 H C 1.613 176.905 175.328 -0.060 0.000 1.087 115 H CA 2.701 58.679 56.048 -0.117 0.000 1.291 115 H CB -0.154 29.552 29.762 -0.094 0.000 1.369 115 H HN 0.087 nan 8.280 nan 0.000 0.492 116 T N -0.947 113.612 114.554 0.008 0.000 2.904 116 T HA -0.157 4.192 4.350 -0.002 0.000 0.267 116 T C 2.307 177.002 174.700 -0.008 0.000 1.059 116 T CA 1.057 63.161 62.100 0.006 0.000 1.137 116 T CB -0.756 68.149 68.868 0.062 0.000 0.879 116 T HN 0.568 nan 8.240 nan 0.000 0.467 117 C N 1.423 120.717 119.300 -0.010 0.000 2.440 117 C HA 0.086 4.545 4.460 -0.002 0.000 0.278 117 C C 2.660 177.672 174.990 0.038 0.000 1.295 117 C CA 0.747 59.794 59.018 0.049 0.000 1.738 117 C CB -0.886 26.933 27.740 0.130 0.000 1.987 117 C HN 0.530 nan 8.230 nan 0.000 0.492 118 K N 0.098 120.478 120.400 -0.032 0.000 2.026 118 K HA -0.141 4.178 4.320 -0.002 0.000 0.208 118 K C 2.374 178.960 176.600 -0.022 0.000 1.048 118 K CA 1.433 57.709 56.287 -0.018 0.000 0.929 118 K CB -0.234 32.226 32.500 -0.067 0.000 0.713 118 K HN 0.473 nan 8.250 nan 0.000 0.439 119 R N 0.431 120.889 120.500 -0.071 0.000 2.096 119 R HA -0.129 4.210 4.340 -0.002 0.000 0.240 119 R C 2.295 178.599 176.300 0.006 0.000 1.139 119 R CA 1.714 57.786 56.100 -0.045 0.000 0.952 119 R CB -0.306 29.956 30.300 -0.064 0.000 0.854 119 R HN 0.228 nan 8.270 nan 0.000 0.436 120 I N 0.319 120.906 120.570 0.028 0.000 2.226 120 I HA -0.244 3.925 4.170 -0.002 0.000 0.245 120 I C 2.185 178.351 176.117 0.081 0.000 1.100 120 I CA 1.433 62.768 61.300 0.058 0.000 1.374 120 I CB -0.707 37.338 38.000 0.074 0.000 1.057 120 I HN 0.240 nan 8.210 nan 0.000 0.413 121 M N 0.015 119.673 119.600 0.098 0.000 2.117 121 M HA -0.190 4.289 4.480 -0.002 0.000 0.262 121 M C 1.808 178.163 176.300 0.092 0.000 1.065 121 M CA 1.494 56.873 55.300 0.132 0.000 1.114 121 M CB -1.301 31.399 32.600 0.166 0.000 1.361 121 M HN 0.152 nan 8.290 nan 0.000 0.408 122 D N 0.129 120.565 120.400 0.061 0.000 2.178 122 D HA -0.109 4.530 4.640 -0.002 0.000 0.201 122 D C 2.036 178.352 176.300 0.027 0.000 0.980 122 D CA 1.060 55.082 54.000 0.038 0.000 0.842 122 D CB -0.177 40.635 40.800 0.019 0.000 0.948 122 D HN 0.366 nan 8.370 nan 0.000 0.472 123 M N -0.066 119.553 119.600 0.032 0.000 2.296 123 M HA -0.087 4.392 4.480 -0.002 0.000 0.265 123 M C 1.517 177.829 176.300 0.021 0.000 1.064 123 M CA 0.830 56.145 55.300 0.025 0.000 1.109 123 M CB 0.336 32.955 32.600 0.033 0.000 1.396 123 M HN -0.035 nan 8.290 nan 0.000 0.430 124 V N -4.309 115.625 119.914 0.032 0.000 3.176 124 V HA 0.227 4.346 4.120 -0.002 0.000 0.332 124 V C 1.559 177.635 176.094 -0.031 0.000 1.414 124 V CA 0.261 62.573 62.300 0.019 0.000 1.133 124 V CB -0.114 31.752 31.823 0.071 0.000 1.088 124 V HN 0.270 nan 8.190 nan 0.000 0.473 125 S N 2.595 118.269 115.700 -0.043 0.000 2.380 125 S HA -0.302 4.167 4.470 -0.002 0.000 0.229 125 S C 1.570 175.958 174.600 -0.354 0.000 1.043 125 S CA 2.835 60.972 58.200 -0.105 0.000 1.038 125 S CB -0.649 62.522 63.200 -0.048 0.000 0.872 125 S HN 0.826 nan 8.310 nan 0.000 0.456 126 N N 0.430 118.953 118.700 -0.295 0.000 2.515 126 N HA 0.082 4.821 4.740 -0.002 0.000 0.185 126 N C 1.578 176.861 175.510 -0.378 0.000 1.109 126 N CA 0.433 53.243 53.050 -0.400 0.000 0.903 126 N CB 0.010 38.408 38.487 -0.148 0.000 0.969 126 N HN 0.592 nan 8.380 nan 0.000 0.450 127 Q N -0.134 119.505 119.800 -0.269 0.000 2.425 127 Q HA 0.047 4.386 4.340 -0.002 0.000 0.204 127 Q C -0.521 175.398 176.000 -0.134 0.000 0.933 127 Q CA 0.082 55.786 55.803 -0.165 0.000 0.939 127 Q CB 0.232 28.917 28.738 -0.089 0.000 1.044 127 Q HN 0.429 nan 8.270 nan 0.000 0.513 128 H N 0.157 119.207 119.070 -0.033 0.000 2.591 128 H HA -0.094 4.461 4.556 -0.002 0.000 0.325 128 H C -2.370 172.903 175.328 -0.092 0.000 1.096 128 H CA 0.345 56.387 56.048 -0.010 0.000 1.108 128 H CB -1.403 28.327 29.762 -0.054 0.000 1.590 128 H HN 0.336 nan 8.280 nan 0.000 0.399 129 P HA 0.007 nan 4.420 nan 0.000 0.271 129 P C 0.088 177.458 177.300 0.116 0.000 1.226 129 P CA 0.216 63.324 63.100 0.013 0.000 0.765 129 P CB 0.554 32.368 31.700 0.190 0.000 0.835 130 W N 3.616 124.744 121.300 -0.286 0.000 2.606 130 W HA 0.484 5.143 4.660 -0.001 0.000 0.332 130 W C -0.560 175.736 176.519 -0.371 0.000 1.052 130 W CA -0.428 56.786 57.345 -0.217 0.000 1.223 130 W CB 0.546 29.923 29.460 -0.139 0.000 1.383 130 W HN 0.227 nan 8.180 nan 0.000 0.524 131 F N 0.884 121.003 119.950 0.282 0.000 2.563 131 F HA 0.737 5.263 4.527 -0.002 0.000 0.316 131 F C 0.697 176.519 175.800 0.036 0.000 1.076 131 F CA -1.211 56.886 58.000 0.162 0.000 0.921 131 F CB 2.235 41.296 39.000 0.101 0.000 1.209 131 F HN 0.318 nan 8.300 nan 0.000 0.462 132 G N 2.751 111.660 108.800 0.181 0.000 2.683 132 G HA2 0.634 4.593 3.960 -0.002 0.000 0.299 132 G HA3 0.634 4.593 3.960 -0.002 0.000 0.299 132 G C -1.388 173.534 174.900 0.038 0.000 1.432 132 G CA -0.698 44.433 45.100 0.051 0.000 0.978 132 G HN 0.470 nan 8.290 nan 0.000 0.513 133 M N 1.680 121.266 119.600 -0.023 0.000 2.294 133 M HA 0.351 4.830 4.480 -0.002 0.000 0.335 133 M C -0.479 175.732 176.300 -0.148 0.000 1.079 133 M CA -0.459 54.784 55.300 -0.096 0.000 0.982 133 M CB 2.664 35.158 32.600 -0.177 0.000 1.651 133 M HN 0.415 nan 8.290 nan 0.000 0.437 134 E N 2.362 122.463 120.200 -0.164 0.000 2.028 134 E HA 0.166 4.515 4.350 -0.002 0.000 0.266 134 E C -0.848 175.525 176.600 -0.379 0.000 0.962 134 E CA -0.494 55.772 56.400 -0.223 0.000 0.784 134 E CB 0.817 30.431 29.700 -0.143 0.000 1.114 134 E HN 0.322 nan 8.360 nan 0.000 0.414 135 Q N 3.139 122.596 119.800 -0.572 0.000 2.324 135 Q HA 0.036 4.375 4.340 -0.002 0.000 0.257 135 Q C -0.794 174.946 176.000 -0.434 0.000 1.080 135 Q CA 0.349 55.724 55.803 -0.713 0.000 0.907 135 Q CB 0.261 28.222 28.738 -1.295 0.000 1.274 135 Q HN 0.345 nan 8.270 nan 0.000 0.434 136 E N 3.309 123.356 120.200 -0.255 0.000 2.313 136 E HA 0.413 4.762 4.350 -0.002 0.000 0.272 136 E C -1.026 175.662 176.600 0.146 0.000 1.038 136 E CA -0.523 55.823 56.400 -0.090 0.000 0.863 136 E CB 0.845 30.459 29.700 -0.144 0.000 1.060 136 E HN 0.635 nan 8.360 nan 0.000 0.402 137 Y N -2.012 118.333 120.300 0.074 0.000 2.656 137 Y HA 0.516 5.064 4.550 -0.002 0.000 0.334 137 Y C -1.152 174.822 175.900 0.123 0.000 1.179 137 Y CA -1.132 57.072 58.100 0.173 0.000 1.050 137 Y CB 1.225 39.863 38.460 0.297 0.000 1.308 137 Y HN 0.205 nan 8.280 nan 0.000 0.456 138 T N 3.353 118.005 114.554 0.164 0.000 2.824 138 T HA 0.526 4.875 4.350 -0.002 0.000 0.282 138 T C -0.700 174.079 174.700 0.131 0.000 0.993 138 T CA -0.696 61.439 62.100 0.058 0.000 0.967 138 T CB 1.134 69.980 68.868 -0.037 0.000 0.960 138 T HN 0.634 nan 8.240 nan 0.000 0.441 139 L N 4.019 125.334 121.223 0.153 0.000 2.319 139 L HA 0.468 4.807 4.340 -0.002 0.000 0.280 139 L C 0.010 176.927 176.870 0.079 0.000 1.099 139 L CA -0.415 54.495 54.840 0.118 0.000 0.828 139 L CB 0.419 42.543 42.059 0.108 0.000 1.150 139 L HN 0.336 nan 8.230 nan 0.000 0.442 140 M N 2.282 121.904 119.600 0.036 0.000 2.465 140 M HA 0.447 4.926 4.480 -0.002 0.000 0.316 140 M C 0.303 176.663 176.300 0.100 0.000 1.121 140 M CA -0.461 54.846 55.300 0.012 0.000 0.934 140 M CB 1.677 34.253 32.600 -0.040 0.000 1.692 140 M HN 0.571 nan 8.290 nan 0.000 0.444 144 G N 0.500 109.357 108.800 0.094 0.000 2.159 144 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.256 144 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.256 144 G C -0.177 174.743 174.900 0.034 0.000 0.977 144 G CA 0.608 45.744 45.100 0.060 0.000 0.652 144 G HN 0.811 nan 8.290 nan 0.000 0.531 145 H N 0.964 119.969 119.070 -0.108 0.000 2.499 145 H HA 0.622 5.176 4.556 -0.005 0.000 0.340 145 H C -2.386 172.762 175.328 -0.300 0.000 1.148 145 H CA -1.753 54.164 56.048 -0.218 0.000 1.215 145 H CB 1.752 31.425 29.762 -0.147 0.000 1.529 145 H HN 0.077 nan 8.280 nan 0.000 0.510 146 P HA -0.040 nan 4.420 nan 0.000 0.268 146 P C -0.769 176.283 177.300 -0.415 0.000 1.208 146 P CA 0.090 62.694 63.100 -0.827 0.000 0.777 146 P CB 0.221 30.835 31.700 -1.811 0.000 0.875 147 F N 2.175 122.002 119.950 -0.205 0.000 2.538 147 F HA 0.333 4.865 4.527 0.009 0.000 0.371 147 F C 1.544 177.421 175.800 0.129 0.000 1.087 147 F CA 1.658 59.654 58.000 -0.007 0.000 1.250 147 F CB -0.262 38.761 39.000 0.039 0.000 1.110 147 F HN 0.657 nan 8.300 nan 0.000 0.570 148 G N 3.575 111.891 108.800 -0.806 0.000 2.212 148 G HA2 -0.347 3.612 3.960 -0.002 0.000 0.266 148 G HA3 -0.347 3.612 3.960 -0.002 0.000 0.266 148 G C 0.019 174.729 174.900 -0.317 0.000 0.978 148 G CA 0.028 44.678 45.100 -0.751 0.000 0.632 148 G HN 0.651 nan 8.290 nan 0.000 0.537 149 W N 1.518 122.630 121.300 -0.313 0.000 2.126 149 W HA 0.555 5.212 4.660 -0.005 0.000 0.346 149 W C -1.600 174.852 176.519 -0.112 0.000 1.279 149 W CA -1.826 55.394 57.345 -0.209 0.000 1.259 149 W CB -0.483 28.719 29.460 -0.430 0.000 1.133 149 W HN 0.011 nan 8.180 nan 0.000 0.592 150 P HA 0.007 nan 4.420 nan 0.000 0.269 150 P C -0.274 177.113 177.300 0.146 0.000 1.209 150 P CA -0.207 62.942 63.100 0.082 0.000 0.776 150 P CB 0.672 32.398 31.700 0.043 0.000 0.876 151 S N 2.820 118.541 115.700 0.034 0.000 2.516 151 S HA 0.045 4.514 4.470 -0.002 0.000 0.282 151 S C 0.454 174.969 174.600 -0.142 0.000 1.286 151 S CA -0.058 58.110 58.200 -0.053 0.000 1.066 151 S CB -1.077 62.092 63.200 -0.051 0.000 0.884 151 S HN 0.476 nan 8.310 nan 0.000 0.491 152 N N 2.166 120.653 118.700 -0.354 0.000 2.721 152 N HA -0.148 4.592 4.740 -0.002 0.000 0.249 152 N C -0.146 175.237 175.510 -0.212 0.000 1.072 152 N CA 1.471 54.326 53.050 -0.326 0.000 0.710 152 N CB -1.387 37.002 38.487 -0.165 0.000 0.993 152 N HN 0.890 nan 8.380 nan 0.000 0.547 153 G N -2.097 106.592 108.800 -0.185 0.000 2.561 153 G HA2 0.647 4.606 3.960 -0.002 0.000 0.310 153 G HA3 0.647 4.606 3.960 -0.002 0.000 0.310 153 G C -1.646 173.110 174.900 -0.240 0.000 1.292 153 G CA -0.906 44.105 45.100 -0.148 0.000 0.811 153 G HN 0.012 nan 8.290 nan 0.000 0.482 154 F N 1.572 121.584 119.950 0.103 0.000 2.495 154 F HA 0.594 5.121 4.527 -0.001 0.000 0.327 154 F C -1.520 174.146 175.800 -0.225 0.000 1.103 154 F CA -1.610 56.309 58.000 -0.136 0.000 0.949 154 F CB 2.229 41.269 39.000 0.067 0.000 1.142 154 F HN 0.252 nan 8.300 nan 0.000 0.457 155 P HA 0.218 nan 4.420 nan 0.000 0.277 155 P C 0.023 177.399 177.300 0.125 0.000 1.276 155 P CA -0.322 62.680 63.100 -0.165 0.000 0.788 155 P CB 0.479 31.933 31.700 -0.409 0.000 1.114 156 G N 0.044 108.963 108.800 0.198 0.000 2.664 156 G HA2 0.326 4.285 3.960 -0.002 0.000 0.242 156 G HA3 0.326 4.285 3.960 -0.002 0.000 0.242 156 G C -2.338 172.738 174.900 0.292 0.000 1.225 156 G CA -0.716 44.506 45.100 0.203 0.000 0.849 156 G HN 0.374 nan 8.290 nan 0.000 0.581 157 P HA 0.084 nan 4.420 nan 0.000 0.269 157 P C 0.016 177.399 177.300 0.138 0.000 1.215 157 P CA -0.151 62.960 63.100 0.018 0.000 0.780 157 P CB 0.443 32.085 31.700 -0.097 0.000 0.898 158 Q N 0.285 120.127 119.800 0.071 0.000 2.369 158 Q HA 0.302 4.641 4.340 -0.002 0.000 0.295 158 Q C 1.087 177.104 176.000 0.029 0.000 1.075 158 Q CA 1.309 57.230 55.803 0.196 0.000 0.941 158 Q CB -0.004 28.773 28.738 0.066 0.000 1.260 158 Q HN 0.831 nan 8.270 nan 0.000 0.417 159 G N 1.836 110.642 108.800 0.010 0.000 4.386 159 G HA2 -0.139 3.820 3.960 -0.002 0.000 0.185 159 G HA3 -0.139 3.820 3.960 -0.002 0.000 0.185 159 G C -1.737 173.080 174.900 -0.139 0.000 1.725 159 G CA 0.054 45.105 45.100 -0.082 0.000 0.941 159 G HN 0.628 nan 8.290 nan 0.000 0.315 160 P HA 0.252 nan 4.420 nan 0.000 0.251 160 P C 0.741 177.832 177.300 -0.348 0.000 1.223 160 P CA 0.561 63.440 63.100 -0.367 0.000 0.796 160 P CB -0.023 31.396 31.700 -0.468 0.000 1.068 161 Y N -1.018 119.254 120.300 -0.047 0.000 2.365 161 Y HA 0.027 4.574 4.550 -0.005 0.000 0.293 161 Y C 1.457 177.273 175.900 -0.139 0.000 1.119 161 Y CA -0.348 57.672 58.100 -0.135 0.000 1.203 161 Y CB -1.345 37.002 38.460 -0.189 0.000 1.026 161 Y HN -0.128 nan 8.280 nan 0.000 0.549 162 Y N 0.768 121.046 120.300 -0.037 0.000 2.632 162 Y HA 0.064 4.613 4.550 -0.002 0.000 0.329 162 Y C 0.882 176.736 175.900 -0.077 0.000 1.174 162 Y CA -0.806 57.248 58.100 -0.077 0.000 1.469 162 Y CB 0.074 38.510 38.460 -0.040 0.000 1.242 162 Y HN 0.320 nan 8.280 nan 0.000 0.540 163 C N 4.405 123.315 119.300 -0.650 0.000 4.185 163 C HA -0.207 4.252 4.460 -0.002 0.000 0.297 163 C C 1.188 176.060 174.990 -0.196 0.000 1.463 163 C CA 0.663 59.404 59.018 -0.463 0.000 2.032 163 C CB -2.454 24.922 27.740 -0.607 0.000 1.282 163 C HN 1.208 nan 8.230 nan 0.000 0.770 164 G N -0.864 107.843 108.800 -0.154 0.000 2.504 164 G HA2 0.538 4.497 3.960 -0.002 0.000 0.288 164 G HA3 0.538 4.497 3.960 -0.002 0.000 0.288 164 G C -0.798 174.101 174.900 -0.001 0.000 1.182 164 G CA 0.189 45.250 45.100 -0.066 0.000 0.894 164 G HN 0.827 nan 8.290 nan 0.000 0.521 165 V N -0.051 119.879 119.914 0.027 0.000 2.760 165 V HA 0.904 5.023 4.120 -0.002 0.000 0.309 165 V C 0.246 176.385 176.094 0.075 0.000 1.077 165 V CA 0.978 63.319 62.300 0.069 0.000 0.910 165 V CB 1.333 33.190 31.823 0.057 0.000 1.008 165 V HN 2.198 nan 8.190 nan 0.000 0.424 166 G N 4.033 112.899 108.800 0.109 0.000 2.484 166 G HA2 0.391 4.350 3.960 -0.002 0.000 0.685 166 G HA3 0.391 4.350 3.960 -0.002 0.000 0.685 166 G C 0.410 175.404 174.900 0.158 0.000 1.294 166 G CA -0.209 44.957 45.100 0.109 0.000 0.879 166 G HN 1.843 nan 8.290 nan 0.000 0.646 167 A N -0.192 122.714 122.820 0.144 0.000 2.067 167 A HA 0.160 4.479 4.320 -0.002 0.000 0.219 167 A C 1.863 179.576 177.584 0.215 0.000 1.158 167 A CA 2.347 54.483 52.037 0.165 0.000 0.661 167 A CB -0.284 18.777 19.000 0.103 0.000 0.801 167 A HN 1.263 nan 8.150 nan 0.000 0.452 168 D N -1.345 119.177 120.400 0.203 0.000 2.349 168 D HA 0.007 4.646 4.640 -0.002 0.000 0.214 168 D C 1.484 177.987 176.300 0.338 0.000 1.063 168 D CA 0.166 54.324 54.000 0.262 0.000 0.847 168 D CB -0.117 40.769 40.800 0.144 0.000 0.933 168 D HN 0.545 nan 8.370 nan 0.000 0.513 169 R N 0.276 120.941 120.500 0.275 0.000 2.302 169 R HA 0.396 4.735 4.340 -0.002 0.000 0.187 169 R C 0.514 176.889 176.300 0.125 0.000 0.904 169 R CA 0.201 56.401 56.100 0.168 0.000 1.105 169 R CB 0.187 30.506 30.300 0.033 0.000 1.239 169 R HN 0.072 nan 8.270 nan 0.000 0.620 170 A N 2.535 125.493 122.820 0.229 0.000 2.294 170 A HA 0.499 4.818 4.320 -0.002 0.000 0.316 170 A C -1.215 176.734 177.584 0.608 0.000 1.359 170 A CA -0.382 51.841 52.037 0.309 0.000 0.956 170 A CB 0.030 19.255 19.000 0.375 0.000 1.155 170 A HN 0.145 nan 8.150 nan 0.000 0.544 171 Y N 1.142 121.701 120.300 0.431 0.000 2.434 171 Y HA 0.504 5.058 4.550 0.007 0.000 0.341 171 Y C 1.242 177.560 175.900 0.697 0.000 0.965 171 Y CA -0.573 57.822 58.100 0.492 0.000 1.205 171 Y CB 0.974 39.667 38.460 0.389 0.000 1.121 171 Y HN 1.135 nan 8.280 nan 0.000 0.507 172 G N 2.608 111.781 108.800 0.622 0.000 2.131 172 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.201 172 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.201 172 G C 1.366 176.095 174.900 -0.285 0.000 1.000 172 G CA 0.169 45.338 45.100 0.115 0.000 0.680 172 G HN 0.608 nan 8.290 nan 0.000 0.514 173 R N 0.200 120.616 120.500 -0.139 0.000 2.152 173 R HA -0.099 4.240 4.340 -0.002 0.000 0.232 173 R C 1.905 177.989 176.300 -0.361 0.000 1.117 173 R CA 1.770 57.624 56.100 -0.410 0.000 0.981 173 R CB -0.228 30.046 30.300 -0.043 0.000 0.870 173 R HN 0.413 nan 8.270 nan 0.000 0.451 174 D N 0.613 120.835 120.400 -0.297 0.000 2.133 174 D HA -0.192 4.447 4.640 -0.002 0.000 0.195 174 D C 1.763 177.763 176.300 -0.499 0.000 0.997 174 D CA 1.254 55.055 54.000 -0.332 0.000 0.840 174 D CB -0.135 40.443 40.800 -0.370 0.000 0.947 174 D HN 0.233 nan 8.370 nan 0.000 0.452 175 I N 0.283 120.413 120.570 -0.733 0.000 2.252 175 I HA -0.200 3.969 4.170 -0.002 0.000 0.245 175 I C 2.494 178.433 176.117 -0.296 0.000 1.102 175 I CA 0.590 61.536 61.300 -0.591 0.000 1.385 175 I CB -0.413 37.247 38.000 -0.567 0.000 1.064 175 I HN -0.118 nan 8.210 nan 0.000 0.414 176 V N 0.337 120.016 119.914 -0.392 0.000 2.295 176 V HA -0.238 3.881 4.120 -0.002 0.000 0.246 176 V C 2.517 178.579 176.094 -0.054 0.000 1.049 176 V CA 1.735 63.879 62.300 -0.259 0.000 1.024 176 V CB -0.654 30.814 31.823 -0.591 0.000 0.648 176 V HN 0.400 nan 8.190 nan 0.000 0.447 177 E N 0.404 120.547 120.200 -0.094 0.000 2.051 177 E HA -0.187 4.163 4.350 -0.002 0.000 0.192 177 E C 2.401 179.020 176.600 0.031 0.000 0.991 177 E CA 1.530 57.927 56.400 -0.005 0.000 0.799 177 E CB -0.584 29.094 29.700 -0.036 0.000 0.748 177 E HN 0.554 nan 8.360 nan 0.000 0.449 178 A N 1.719 124.558 122.820 0.031 0.000 1.883 178 A HA -0.252 4.067 4.320 -0.002 0.000 0.217 178 A C 2.166 179.790 177.584 0.067 0.000 1.186 178 A CA 1.942 54.028 52.037 0.082 0.000 0.624 178 A CB -1.012 18.120 19.000 0.219 0.000 0.822 178 A HN 0.401 nan 8.150 nan 0.000 0.444 179 H N -2.378 116.667 119.070 -0.042 0.000 2.352 179 H HA -0.208 4.347 4.556 -0.001 0.000 0.299 179 H C 1.990 177.263 175.328 -0.091 0.000 1.097 179 H CA 2.164 58.142 56.048 -0.116 0.000 1.311 179 H CB -0.342 29.287 29.762 -0.223 0.000 1.377 179 H HN 0.671 nan 8.280 nan 0.000 0.504 180 Y N 0.897 121.068 120.300 -0.214 0.000 2.128 180 Y HA -0.292 4.257 4.550 -0.002 0.000 0.284 180 Y C 3.067 178.847 175.900 -0.200 0.000 1.154 180 Y CA 1.573 59.536 58.100 -0.228 0.000 1.149 180 Y CB -0.004 38.405 38.460 -0.085 0.000 0.976 180 Y HN 0.140 nan 8.280 nan 0.000 0.505 181 R N 0.856 121.404 120.500 0.080 0.000 2.081 181 R HA -0.156 4.183 4.340 -0.002 0.000 0.235 181 R C 2.187 178.470 176.300 -0.029 0.000 1.131 181 R CA 1.580 57.684 56.100 0.006 0.000 0.960 181 R CB -0.963 29.321 30.300 -0.028 0.000 0.856 181 R HN 0.389 nan 8.270 nan 0.000 0.436 182 A N -0.291 122.465 122.820 -0.107 0.000 1.883 182 A HA -0.194 4.125 4.320 -0.002 0.000 0.217 182 A C 2.545 180.024 177.584 -0.175 0.000 1.186 182 A CA 1.730 53.657 52.037 -0.183 0.000 0.624 182 A CB -1.154 17.695 19.000 -0.253 0.000 0.822 182 A HN 0.558 nan 8.150 nan 0.000 0.444 183 C N -0.827 118.307 119.300 -0.276 0.000 2.432 183 C HA -0.057 4.402 4.460 -0.002 0.000 0.277 183 C C 2.652 177.586 174.990 -0.092 0.000 1.249 183 C CA 0.993 59.850 59.018 -0.269 0.000 1.725 183 C CB -1.571 25.892 27.740 -0.461 0.000 2.028 183 C HN 0.631 nan 8.230 nan 0.000 0.477 184 L N -0.625 120.591 121.223 -0.011 0.000 2.012 184 L HA -0.218 4.122 4.340 -0.002 0.000 0.210 184 L C 2.531 179.430 176.870 0.048 0.000 1.073 184 L CA 1.991 56.861 54.840 0.049 0.000 0.748 184 L CB -0.844 41.267 42.059 0.086 0.000 0.891 184 L HN 0.389 nan 8.230 nan 0.000 0.431 185 Y N 0.595 120.863 120.300 -0.054 0.000 2.145 185 Y HA -0.306 4.243 4.550 -0.001 0.000 0.286 185 Y C 2.510 178.389 175.900 -0.034 0.000 1.145 185 Y CA 1.544 59.613 58.100 -0.052 0.000 1.148 185 Y CB -0.270 38.139 38.460 -0.084 0.000 0.981 185 Y HN 0.117 nan 8.280 nan 0.000 0.507 186 A N -0.507 122.345 122.820 0.053 0.000 1.972 186 A HA 0.086 4.405 4.320 -0.002 0.000 0.219 186 A C 2.013 179.664 177.584 0.110 0.000 1.169 186 A CA 1.661 53.723 52.037 0.042 0.000 0.635 186 A CB -1.384 17.608 19.000 -0.014 0.000 0.810 186 A HN 1.100 nan 8.150 nan 0.000 0.446 187 G N -2.495 106.353 108.800 0.080 0.000 2.144 187 G HA2 -0.139 3.821 3.960 -0.002 0.000 0.218 187 G HA3 -0.139 3.821 3.960 -0.002 0.000 0.218 187 G C 0.117 175.180 174.900 0.271 0.000 0.988 187 G CA -0.006 45.191 45.100 0.161 0.000 0.659 187 G HN 0.789 nan 8.290 nan 0.000 0.522 188 V N 0.831 120.789 119.914 0.073 0.000 2.637 188 V HA 0.234 4.353 4.120 -0.002 0.000 0.296 188 V C 1.372 177.579 176.094 0.189 0.000 1.046 188 V CA 0.575 62.882 62.300 0.012 0.000 1.066 188 V CB 1.548 33.219 31.823 -0.253 0.000 0.968 188 V HN 0.332 nan 8.190 nan 0.000 0.483 189 K N 5.261 125.913 120.400 0.420 0.000 2.480 189 K HA 0.259 4.578 4.320 -0.002 0.000 0.241 189 K C -0.062 176.566 176.600 0.045 0.000 1.261 189 K CA -0.137 56.234 56.287 0.140 0.000 1.193 189 K CB -0.262 32.210 32.500 -0.047 0.000 1.598 189 K HN 0.659 nan 8.250 nan 0.000 0.278 190 I N 1.404 121.975 120.570 0.002 0.000 2.471 190 I HA 0.049 4.218 4.170 -0.002 0.000 0.286 190 I C 0.682 176.773 176.117 -0.045 0.000 1.079 190 I CA 0.177 61.428 61.300 -0.082 0.000 1.398 190 I CB 1.175 39.005 38.000 -0.284 0.000 1.403 190 I HN 0.508 nan 8.210 nan 0.000 0.530 191 A N 5.495 128.293 122.820 -0.036 0.000 2.197 191 A HA 0.648 4.967 4.320 -0.002 0.000 0.210 191 A C 0.760 178.375 177.584 0.051 0.000 1.180 191 A CA 0.607 52.652 52.037 0.013 0.000 0.846 191 A CB 0.010 19.009 19.000 -0.002 0.000 0.884 191 A HN 0.904 nan 8.150 nan 0.000 0.487 192 G N -1.884 106.904 108.800 -0.020 0.000 2.315 192 G HA2 0.510 4.469 3.960 -0.002 0.000 0.294 192 G HA3 0.510 4.469 3.960 -0.002 0.000 0.294 192 G C -0.811 174.080 174.900 -0.016 0.000 1.300 192 G CA 0.196 45.330 45.100 0.056 0.000 0.843 192 G HN 0.962 nan 8.290 nan 0.000 0.527 193 T N -1.470 113.171 114.554 0.144 0.000 2.868 193 T HA 0.799 5.148 4.350 -0.002 0.000 0.306 193 T C -1.021 173.807 174.700 0.214 0.000 1.224 193 T CA -0.662 61.560 62.100 0.203 0.000 1.012 193 T CB 2.266 71.299 68.868 0.274 0.000 1.221 193 T HN 1.759 nan 8.240 nan 0.000 0.499 194 N N -0.250 118.590 118.700 0.234 0.000 2.710 194 N HA 0.493 5.232 4.740 -0.002 0.000 0.257 194 N C -1.133 174.479 175.510 0.170 0.000 1.327 194 N CA -0.995 52.144 53.050 0.148 0.000 0.861 194 N CB 1.790 40.259 38.487 -0.030 0.000 1.532 194 N HN 1.040 nan 8.380 nan 0.000 0.499 195 A N 0.546 123.295 122.820 -0.118 0.000 2.425 195 A HA 0.347 4.666 4.320 -0.002 0.000 0.249 195 A C 0.314 177.643 177.584 -0.425 0.000 1.084 195 A CA -0.039 51.575 52.037 -0.706 0.000 0.781 195 A CB 0.285 18.635 19.000 -1.084 0.000 1.019 195 A HN 0.645 nan 8.150 nan 0.000 0.490 196 E N 0.945 120.918 120.200 -0.378 0.000 2.446 196 E HA 0.355 4.705 4.350 -0.002 0.000 0.251 196 E C 1.357 177.970 176.600 0.022 0.000 1.087 196 E CA -0.626 55.739 56.400 -0.059 0.000 0.937 196 E CB 1.425 31.088 29.700 -0.062 0.000 1.254 196 E HN 0.271 nan 8.360 nan 0.000 0.479 197 V N 0.632 120.628 119.914 0.136 0.000 2.358 197 V HA -0.129 3.990 4.120 -0.002 0.000 0.246 197 V C 1.625 177.815 176.094 0.160 0.000 1.047 197 V CA 1.279 63.672 62.300 0.155 0.000 1.035 197 V CB -0.254 31.619 31.823 0.083 0.000 0.658 197 V HN 0.541 nan 8.190 nan 0.000 0.452 198 M N 2.700 122.363 119.600 0.105 0.000 2.200 198 M HA 0.250 4.729 4.480 -0.002 0.000 0.355 198 M C -2.345 173.877 176.300 -0.130 0.000 1.283 198 M CA -1.733 53.648 55.300 0.134 0.000 1.124 198 M CB 1.282 34.009 32.600 0.211 0.000 1.625 198 M HN -0.018 nan 8.290 nan 0.000 0.463 199 P HA 0.083 nan 4.420 nan 0.000 0.267 199 P C -0.273 176.967 177.300 -0.100 0.000 1.205 199 P CA 0.867 63.522 63.100 -0.741 0.000 0.765 199 P CB 0.828 31.636 31.700 -1.486 0.000 0.828 200 A N 1.777 124.521 122.820 -0.127 0.000 3.410 200 A HA -0.220 4.099 4.320 -0.002 0.000 0.253 200 A C 0.565 178.189 177.584 0.067 0.000 1.178 200 A CA 0.830 52.986 52.037 0.198 0.000 1.334 200 A CB -2.516 16.671 19.000 0.312 0.000 1.097 200 A HN 0.613 nan 8.150 nan 0.000 0.921 201 Q N -1.018 118.671 119.800 -0.184 0.000 2.256 201 Q HA 0.520 4.859 4.340 -0.002 0.000 0.254 201 Q C -0.721 174.965 176.000 -0.523 0.000 0.916 201 Q CA -0.453 55.205 55.803 -0.242 0.000 0.932 201 Q CB 0.566 29.215 28.738 -0.147 0.000 1.207 201 Q HN 0.540 nan 8.270 nan 0.000 0.426 202 W N 1.513 122.517 121.300 -0.494 0.000 3.040 202 W HA 0.471 5.128 4.660 -0.005 0.000 0.344 202 W C -0.808 175.401 176.519 -0.516 0.000 1.201 202 W CA -0.593 56.460 57.345 -0.486 0.000 1.119 202 W CB 1.625 30.757 29.460 -0.547 0.000 1.478 202 W HN 0.551 nan 8.180 nan 0.000 0.586 203 E N 1.327 121.608 120.200 0.135 0.000 2.343 203 E HA 0.474 4.823 4.350 -0.002 0.000 0.278 203 E C -1.851 174.932 176.600 0.306 0.000 0.910 203 E CA -0.715 55.755 56.400 0.118 0.000 0.757 203 E CB 1.766 31.470 29.700 0.007 0.000 1.218 203 E HN 0.293 nan 8.360 nan 0.000 0.435 204 F N 0.829 120.886 119.950 0.178 0.000 2.563 204 F HA 0.634 5.160 4.527 -0.002 0.000 0.316 204 F C -1.102 174.693 175.800 -0.009 0.000 1.076 204 F CA -0.878 57.159 58.000 0.062 0.000 0.921 204 F CB 1.431 40.479 39.000 0.080 0.000 1.209 204 F HN 0.224 nan 8.300 nan 0.000 0.462 205 Q N 3.327 123.206 119.800 0.131 0.000 2.316 205 Q HA 0.601 4.940 4.340 -0.002 0.000 0.264 205 Q C -1.100 174.954 176.000 0.090 0.000 0.987 205 Q CA -0.568 55.257 55.803 0.038 0.000 0.852 205 Q CB 2.467 31.217 28.738 0.020 0.000 1.287 205 Q HN 0.565 nan 8.270 nan 0.000 0.448 206 I N 2.191 122.795 120.570 0.056 0.000 2.382 206 I HA 0.847 5.016 4.170 -0.002 0.000 0.286 206 I C 0.517 176.629 176.117 -0.008 0.000 1.002 206 I CA -0.051 61.281 61.300 0.054 0.000 1.135 206 I CB 0.551 38.607 38.000 0.093 0.000 1.288 206 I HN 0.769 nan 8.210 nan 0.000 0.448 207 G N 7.827 116.602 108.800 -0.043 0.000 2.352 207 G HA2 0.197 4.156 3.960 -0.002 0.000 0.283 207 G HA3 0.197 4.156 3.960 -0.002 0.000 0.283 207 G C -3.299 171.520 174.900 -0.136 0.000 1.308 207 G CA -0.784 44.264 45.100 -0.087 0.000 0.892 207 G HN 0.292 nan 8.290 nan 0.000 0.504 208 P HA 0.382 nan 4.420 nan 0.000 0.260 208 P C -0.287 176.818 177.300 -0.324 0.000 1.185 208 P CA -0.009 62.959 63.100 -0.220 0.000 0.763 208 P CB 0.397 31.947 31.700 -0.251 0.000 0.776 209 C N 3.654 122.864 119.300 -0.151 0.000 2.329 209 C HA 0.315 4.774 4.460 -0.002 0.000 0.329 209 C C 0.703 175.720 174.990 0.045 0.000 1.275 209 C CA -0.388 58.546 59.018 -0.140 0.000 1.726 209 C CB 0.134 27.823 27.740 -0.085 0.000 2.291 209 C HN 0.581 nan 8.230 nan 0.000 0.514 210 E N 1.988 122.190 120.200 0.004 0.000 2.229 210 E HA 0.457 4.806 4.350 -0.002 0.000 0.283 210 E C 1.111 177.891 176.600 0.301 0.000 1.030 210 E CA 0.845 57.388 56.400 0.238 0.000 0.836 210 E CB 0.566 30.404 29.700 0.230 0.000 1.068 210 E HN 0.945 nan 8.360 nan 0.000 0.401 211 G N 4.544 113.605 108.800 0.435 0.000 2.685 211 G HA2 -0.409 3.550 3.960 -0.002 0.000 0.329 211 G HA3 -0.409 3.550 3.960 -0.002 0.000 0.329 211 G C 0.850 175.956 174.900 0.344 0.000 1.271 211 G CA 0.463 45.821 45.100 0.429 0.000 1.003 211 G HN 0.663 nan 8.290 nan 0.000 0.549 212 I N 2.514 123.246 120.570 0.271 0.000 2.614 212 I HA -0.032 4.137 4.170 -0.002 0.000 0.258 212 I C 3.011 179.320 176.117 0.320 0.000 1.189 212 I CA 2.360 63.835 61.300 0.291 0.000 1.462 212 I CB -0.365 37.775 38.000 0.233 0.000 1.092 212 I HN 0.680 nan 8.210 nan 0.000 0.442 213 S N -0.472 115.383 115.700 0.259 0.000 2.447 213 S HA -0.237 4.232 4.470 -0.002 0.000 0.233 213 S C 1.965 176.706 174.600 0.235 0.000 1.006 213 S CA 1.153 59.520 58.200 0.279 0.000 0.957 213 S CB -0.737 62.563 63.200 0.167 0.000 0.773 213 S HN 0.484 nan 8.310 nan 0.000 0.507 214 M N 3.174 122.862 119.600 0.147 0.000 2.067 214 M HA 0.106 4.585 4.480 -0.002 0.000 0.260 214 M C 2.116 178.383 176.300 -0.056 0.000 1.069 214 M CA 1.970 57.297 55.300 0.044 0.000 1.117 214 M CB -1.360 31.249 32.600 0.015 0.000 1.334 214 M HN 0.322 nan 8.290 nan 0.000 0.407 215 G N -0.723 107.975 108.800 -0.170 0.000 2.408 215 G HA2 -0.196 3.763 3.960 -0.002 0.000 0.217 215 G HA3 -0.196 3.763 3.960 -0.002 0.000 0.217 215 G C 1.179 175.949 174.900 -0.218 0.000 1.150 215 G CA 1.015 45.735 45.100 -0.634 0.000 0.776 215 G HN 0.477 nan 8.290 nan 0.000 0.542 216 D N 0.241 120.784 120.400 0.239 0.000 2.103 216 D HA -0.106 4.533 4.640 -0.002 0.000 0.190 216 D C 2.151 178.639 176.300 0.312 0.000 0.997 216 D CA 0.999 55.254 54.000 0.424 0.000 0.833 216 D CB -0.546 40.546 40.800 0.487 0.000 0.961 216 D HN 0.407 nan 8.370 nan 0.000 0.447 217 H N -0.456 118.712 119.070 0.163 0.000 2.357 217 H HA -0.077 4.478 4.556 -0.002 0.000 0.301 217 H C 2.199 177.512 175.328 -0.026 0.000 1.082 217 H CA 0.567 56.654 56.048 0.065 0.000 1.342 217 H CB -0.113 29.701 29.762 0.087 0.000 1.389 217 H HN 0.044 nan 8.280 nan 0.000 0.511 218 L N 0.376 121.629 121.223 0.049 0.000 1.989 218 L HA -0.191 4.148 4.340 -0.002 0.000 0.211 218 L C 2.089 178.912 176.870 -0.078 0.000 1.071 218 L CA 1.651 56.435 54.840 -0.093 0.000 0.749 218 L CB -0.967 40.902 42.059 -0.316 0.000 0.890 218 L HN 0.263 nan 8.230 nan 0.000 0.431 219 W N -1.362 119.901 121.300 -0.063 0.000 2.381 219 W HA -0.150 4.509 4.660 -0.002 0.000 0.301 219 W C 2.482 179.035 176.519 0.057 0.000 1.205 219 W CA 1.189 58.535 57.345 0.001 0.000 1.285 219 W CB -0.268 29.207 29.460 0.025 0.000 1.133 219 W HN -0.076 nan 8.180 nan 0.000 0.521 220 V N 0.308 120.345 119.914 0.206 0.000 2.427 220 V HA -0.265 3.854 4.120 -0.002 0.000 0.248 220 V C 2.274 178.401 176.094 0.057 0.000 1.051 220 V CA 1.803 64.134 62.300 0.052 0.000 1.048 220 V CB -1.446 30.157 31.823 -0.366 0.000 0.666 220 V HN 0.232 nan 8.190 nan 0.000 0.456 221 A N 0.031 122.845 122.820 -0.010 0.000 1.933 221 A HA -0.230 4.090 4.320 -0.002 0.000 0.218 221 A C 2.390 180.050 177.584 0.127 0.000 1.175 221 A CA 1.811 53.850 52.037 0.003 0.000 0.628 221 A CB -0.445 18.569 19.000 0.022 0.000 0.814 221 A HN 0.514 nan 8.150 nan 0.000 0.444 222 R N -2.114 118.496 120.500 0.184 0.000 2.075 222 R HA -0.051 4.289 4.340 -0.002 0.000 0.232 222 R C 1.996 178.413 176.300 0.195 0.000 1.126 222 R CA 1.418 57.633 56.100 0.192 0.000 0.963 222 R CB -0.490 29.945 30.300 0.225 0.000 0.858 222 R HN 0.567 nan 8.270 nan 0.000 0.435 223 F N 1.773 121.847 119.950 0.207 0.000 2.091 223 F HA -0.228 4.299 4.527 -0.000 0.000 0.299 223 F C 1.969 177.863 175.800 0.157 0.000 1.103 223 F CA 1.526 59.642 58.000 0.193 0.000 1.228 223 F CB -0.235 38.860 39.000 0.158 0.000 0.984 223 F HN -0.100 nan 8.300 nan 0.000 0.477 224 I N -0.432 120.271 120.570 0.223 0.000 2.163 224 I HA -0.317 3.852 4.170 -0.002 0.000 0.243 224 I C 2.384 178.575 176.117 0.124 0.000 1.085 224 I CA 1.185 62.651 61.300 0.276 0.000 1.347 224 I CB -0.699 37.418 38.000 0.195 0.000 1.044 224 I HN 0.235 nan 8.210 nan 0.000 0.408 225 L N 0.522 121.694 121.223 -0.085 0.000 2.013 225 L HA -0.285 4.054 4.340 -0.002 0.000 0.212 225 L C 2.686 179.338 176.870 -0.363 0.000 1.073 225 L CA 2.078 56.657 54.840 -0.436 0.000 0.753 225 L CB -0.950 40.645 42.059 -0.772 0.000 0.890 225 L HN 0.272 nan 8.230 nan 0.000 0.432 226 H N -1.274 117.648 119.070 -0.247 0.000 2.357 226 H HA -0.091 4.463 4.556 -0.002 0.000 0.301 226 H C 2.375 177.494 175.328 -0.348 0.000 1.082 226 H CA 1.481 57.349 56.048 -0.300 0.000 1.342 226 H CB -0.031 29.552 29.762 -0.298 0.000 1.389 226 H HN 0.171 nan 8.280 nan 0.000 0.511 227 R N 0.982 121.252 120.500 -0.385 0.000 2.075 227 R HA -0.056 4.283 4.340 -0.002 0.000 0.232 227 R C 2.368 178.510 176.300 -0.264 0.000 1.126 227 R CA 0.804 56.577 56.100 -0.546 0.000 0.963 227 R CB -0.793 28.852 30.300 -1.091 0.000 0.858 227 R HN 0.074 nan 8.270 nan 0.000 0.435 228 V N -0.421 119.478 119.914 -0.026 0.000 2.261 228 V HA -0.350 3.769 4.120 -0.002 0.000 0.246 228 V C 2.485 178.665 176.094 0.143 0.000 1.047 228 V CA 2.043 64.425 62.300 0.136 0.000 1.015 228 V CB -0.680 31.262 31.823 0.198 0.000 0.642 228 V HN 0.447 nan 8.190 nan 0.000 0.446 229 C N -0.286 119.026 119.300 0.019 0.000 2.401 229 C HA -0.214 4.245 4.460 -0.002 0.000 0.276 229 C C 2.778 177.782 174.990 0.024 0.000 1.233 229 C CA 1.537 60.561 59.018 0.009 0.000 1.753 229 C CB -1.024 26.665 27.740 -0.085 0.000 2.029 229 C HN 0.704 nan 8.230 nan 0.000 0.478 230 E N 0.813 120.984 120.200 -0.048 0.000 2.070 230 E HA -0.264 4.085 4.350 -0.002 0.000 0.197 230 E C 1.532 178.095 176.600 -0.063 0.000 1.004 230 E CA 1.731 58.086 56.400 -0.076 0.000 0.805 230 E CB -0.203 29.407 29.700 -0.149 0.000 0.744 230 E HN 0.542 nan 8.360 nan 0.000 0.451 231 D N -0.241 120.103 120.400 -0.093 0.000 2.116 231 D HA -0.184 4.455 4.640 -0.002 0.000 0.193 231 D C 1.597 177.788 176.300 -0.183 0.000 0.998 231 D CA 1.140 55.036 54.000 -0.172 0.000 0.836 231 D CB -0.401 40.236 40.800 -0.272 0.000 0.951 231 D HN 0.260 nan 8.370 nan 0.000 0.449 232 F N -0.402 119.504 119.950 -0.072 0.000 2.748 232 F HA 0.188 4.714 4.527 -0.003 0.000 0.299 232 F C 1.940 177.710 175.800 -0.050 0.000 1.154 232 F CA 0.676 58.633 58.000 -0.073 0.000 1.446 232 F CB 0.123 39.049 39.000 -0.123 0.000 1.112 232 F HN 0.052 nan 8.300 nan 0.000 0.584 233 G N 0.773 109.639 108.800 0.110 0.000 2.136 233 G HA2 -0.211 3.748 3.960 -0.002 0.000 0.242 233 G HA3 -0.211 3.748 3.960 -0.002 0.000 0.242 233 G C 0.103 175.045 174.900 0.071 0.000 0.989 233 G CA 0.204 45.359 45.100 0.092 0.000 0.682 233 G HN 0.516 nan 8.290 nan 0.000 0.522 234 V N -2.447 117.478 119.914 0.018 0.000 3.096 234 V HA 0.913 5.032 4.120 -0.002 0.000 0.319 234 V C 0.414 176.485 176.094 -0.037 0.000 1.103 234 V CA -1.784 60.495 62.300 -0.034 0.000 1.016 234 V CB 2.171 33.858 31.823 -0.228 0.000 1.090 234 V HN 0.288 nan 8.190 nan 0.000 0.449 235 I N 1.548 122.098 120.570 -0.034 0.000 2.530 235 I HA 0.755 4.924 4.170 -0.002 0.000 0.297 235 I C 0.310 176.395 176.117 -0.054 0.000 1.011 235 I CA -0.691 60.583 61.300 -0.044 0.000 1.107 235 I CB 1.918 39.892 38.000 -0.043 0.000 1.285 235 I HN 0.975 nan 8.210 nan 0.000 0.436 236 A N 3.800 126.576 122.820 -0.074 0.000 2.274 236 A HA 0.636 4.955 4.320 -0.002 0.000 0.309 236 A C -0.248 177.193 177.584 -0.237 0.000 1.226 236 A CA -0.340 51.613 52.037 -0.141 0.000 0.853 236 A CB 0.900 19.675 19.000 -0.375 0.000 1.146 236 A HN 0.606 nan 8.150 nan 0.000 0.518 237 T N 1.914 116.365 114.554 -0.172 0.000 2.797 237 T HA 0.547 4.896 4.350 -0.002 0.000 0.279 237 T C -0.450 174.190 174.700 -0.100 0.000 0.991 237 T CA -0.342 61.641 62.100 -0.195 0.000 0.979 237 T CB -0.080 68.740 68.868 -0.080 0.000 0.943 237 T HN 0.346 nan 8.240 nan 0.000 0.444 238 F N 2.068 122.059 119.950 0.069 0.000 2.660 238 F HA 0.311 4.838 4.527 -0.001 0.000 0.302 238 F C 1.061 176.870 175.800 0.016 0.000 1.103 238 F CA -1.419 56.600 58.000 0.033 0.000 1.340 238 F CB -0.782 38.217 39.000 -0.001 0.000 1.048 238 F HN 0.560 nan 8.300 nan 0.000 0.551 239 D N 2.704 123.184 120.400 0.133 0.000 2.493 239 D HA -0.005 4.634 4.640 -0.002 0.000 0.240 239 D C -1.334 175.017 176.300 0.084 0.000 1.142 239 D CA -1.019 53.034 54.000 0.088 0.000 0.872 239 D CB 1.103 41.928 40.800 0.042 0.000 1.173 239 D HN -0.048 nan 8.370 nan 0.000 0.467 240 P HA -0.054 nan 4.420 nan 0.000 0.233 240 P C -0.197 177.144 177.300 0.068 0.000 1.167 240 P CA 0.770 63.910 63.100 0.067 0.000 0.770 240 P CB 0.269 32.008 31.700 0.063 0.000 0.837 241 K N 0.489 120.929 120.400 0.065 0.000 3.050 241 K HA 0.247 4.566 4.320 -0.002 0.000 0.185 241 K C -2.050 174.586 176.600 0.060 0.000 1.147 241 K CA -1.589 54.743 56.287 0.075 0.000 0.916 241 K CB 0.548 33.098 32.500 0.084 0.000 1.119 241 K HN -0.202 nan 8.250 nan 0.000 0.605 242 P HA -0.063 nan 4.420 nan 0.000 0.220 242 P C 0.003 177.289 177.300 -0.023 0.000 1.148 242 P CA 0.723 63.813 63.100 -0.016 0.000 0.803 242 P CB 0.367 32.028 31.700 -0.065 0.000 0.782 243 I N 1.255 121.841 120.570 0.026 0.000 2.410 243 I HA 0.320 4.489 4.170 -0.002 0.000 0.286 243 I C -2.553 173.710 176.117 0.243 0.000 1.009 243 I CA -3.170 58.189 61.300 0.097 0.000 1.111 243 I CB 1.433 39.437 38.000 0.007 0.000 1.262 243 I HN -0.215 nan 8.210 nan 0.000 0.443 244 P HA 0.360 nan 4.420 nan 0.000 0.270 244 P C 0.532 178.012 177.300 0.300 0.000 1.223 244 P CA 0.600 63.834 63.100 0.223 0.000 0.785 244 P CB 0.886 32.689 31.700 0.172 0.000 0.923 245 G N 1.741 110.657 108.800 0.194 0.000 2.464 245 G HA2 -0.203 3.757 3.960 -0.002 0.000 0.216 245 G HA3 -0.203 3.757 3.960 -0.002 0.000 0.216 245 G C -0.328 174.601 174.900 0.049 0.000 1.186 245 G CA -0.523 44.650 45.100 0.122 0.000 1.010 245 G HN 0.505 nan 8.290 nan 0.000 0.585 246 N N 1.420 120.040 118.700 -0.134 0.000 3.111 246 N HA 0.297 5.036 4.740 -0.002 0.000 0.302 246 N C -1.164 174.018 175.510 -0.546 0.000 1.317 246 N CA 0.475 53.338 53.050 -0.312 0.000 1.151 246 N CB -0.482 37.751 38.487 -0.423 0.000 1.456 246 N HN 0.382 nan 8.380 nan 0.000 0.547 247 W N -0.052 121.291 121.300 0.071 0.000 2.957 247 W HA 0.272 4.931 4.660 -0.001 0.000 0.336 247 W C 0.276 176.842 176.519 0.078 0.000 1.087 247 W CA -1.006 56.404 57.345 0.109 0.000 1.235 247 W CB 0.790 30.378 29.460 0.214 0.000 1.399 247 W HN -0.012 nan 8.180 nan 0.000 0.480 248 N N 1.302 120.177 118.700 0.292 0.000 2.356 248 N HA 0.221 4.960 4.740 -0.002 0.000 0.252 248 N C 0.480 176.080 175.510 0.151 0.000 1.241 248 N CA 0.850 53.998 53.050 0.163 0.000 0.861 248 N CB 0.639 39.203 38.487 0.128 0.000 1.075 248 N HN 0.595 nan 8.380 nan 0.000 0.461 249 G N 0.925 109.789 108.800 0.108 0.000 2.588 249 G HA2 0.590 4.549 3.960 -0.002 0.000 0.281 249 G HA3 0.590 4.549 3.960 -0.002 0.000 0.281 249 G C -1.117 173.820 174.900 0.062 0.000 1.236 249 G CA -0.194 44.959 45.100 0.089 0.000 0.969 249 G HN 0.745 nan 8.290 nan 0.000 0.504 250 A N -0.765 122.084 122.820 0.049 0.000 2.343 250 A HA 0.828 5.147 4.320 -0.002 0.000 0.308 250 A C 0.259 177.839 177.584 -0.005 0.000 1.092 250 A CA 0.083 52.130 52.037 0.016 0.000 0.751 250 A CB 1.481 20.506 19.000 0.041 0.000 1.203 250 A HN 1.391 nan 8.150 nan 0.000 0.452 251 G N -0.881 107.873 108.800 -0.075 0.000 2.735 251 G HA2 0.498 4.457 3.960 -0.002 0.000 0.301 251 G HA3 0.498 4.457 3.960 -0.002 0.000 0.301 251 G C -0.797 173.963 174.900 -0.234 0.000 1.279 251 G CA -0.377 44.660 45.100 -0.106 0.000 1.019 251 G HN 1.157 nan 8.290 nan 0.000 0.497 252 C N 1.273 120.447 119.300 -0.210 0.000 3.495 252 C HA 0.451 4.910 4.460 -0.002 0.000 0.201 252 C C 0.268 175.166 174.990 -0.154 0.000 1.408 252 C CA -0.773 58.081 59.018 -0.274 0.000 1.367 252 C CB -2.201 25.342 27.740 -0.329 0.000 1.845 252 C HN 0.760 nan 8.230 nan 0.000 0.500 253 H N 1.602 120.599 119.070 -0.122 0.000 3.034 253 H HA 0.128 4.683 4.556 -0.001 0.000 0.324 253 H C 0.491 175.778 175.328 -0.069 0.000 1.015 253 H CA 0.569 56.576 56.048 -0.068 0.000 1.429 253 H CB 0.634 30.391 29.762 -0.010 0.000 1.429 253 H HN 0.434 nan 8.280 nan 0.000 0.585 254 T N 4.742 119.347 114.554 0.085 0.000 2.809 254 T HA 0.148 4.497 4.350 -0.002 0.000 0.296 254 T C 0.079 174.858 174.700 0.132 0.000 1.015 254 T CA -0.998 61.138 62.100 0.061 0.000 0.954 254 T CB 0.350 69.199 68.868 -0.032 0.000 0.950 254 T HN 0.554 nan 8.240 nan 0.000 0.450 255 N N 2.600 121.394 118.700 0.155 0.000 2.479 255 N HA 0.506 5.245 4.740 -0.002 0.000 0.285 255 N C -1.261 174.358 175.510 0.181 0.000 1.075 255 N CA -0.295 52.858 53.050 0.171 0.000 0.967 255 N CB 1.515 40.093 38.487 0.152 0.000 1.137 255 N HN 0.447 nan 8.380 nan 0.000 0.472 256 F N 1.304 121.137 119.950 -0.196 0.000 2.574 256 F HA 0.419 4.945 4.527 -0.002 0.000 0.313 256 F C -0.955 174.670 175.800 -0.291 0.000 1.130 256 F CA -0.862 56.938 58.000 -0.334 0.000 0.936 256 F CB 1.274 40.020 39.000 -0.423 0.000 1.219 256 F HN 0.427 nan 8.300 nan 0.000 0.445 257 S N 2.568 117.807 115.700 -0.768 0.000 2.541 257 S HA 0.809 5.278 4.470 -0.002 0.000 0.271 257 S C -0.767 173.318 174.600 -0.858 0.000 1.133 257 S CA -0.359 57.397 58.200 -0.740 0.000 0.876 257 S CB 1.611 64.626 63.200 -0.309 0.000 1.105 257 S HN 0.929 nan 8.310 nan 0.000 0.470 258 T N -1.125 113.026 114.554 -0.672 0.000 2.948 258 T HA 0.484 4.833 4.350 -0.002 0.000 0.285 258 T C 1.020 175.456 174.700 -0.441 0.000 1.019 258 T CA -0.883 60.928 62.100 -0.481 0.000 1.013 258 T CB 1.433 70.104 68.868 -0.328 0.000 1.117 258 T HN 0.792 nan 8.240 nan 0.000 0.533 259 K N 0.233 120.412 120.400 -0.369 0.000 2.074 259 K HA -0.186 4.134 4.320 -0.002 0.000 0.209 259 K C 2.293 178.740 176.600 -0.256 0.000 1.048 259 K CA 1.635 57.731 56.287 -0.318 0.000 0.926 259 K CB -0.875 31.532 32.500 -0.154 0.000 0.713 259 K HN 0.715 nan 8.250 nan 0.000 0.444 260 A N 0.991 123.651 122.820 -0.267 0.000 1.930 260 A HA -0.132 4.187 4.320 -0.002 0.000 0.217 260 A C 2.087 179.582 177.584 -0.148 0.000 1.175 260 A CA 1.599 53.456 52.037 -0.300 0.000 0.627 260 A CB -0.399 18.222 19.000 -0.633 0.000 0.815 260 A HN 0.370 nan 8.150 nan 0.000 0.443 261 M N -1.078 118.440 119.600 -0.137 0.000 2.229 261 M HA -0.107 4.372 4.480 -0.002 0.000 0.264 261 M C 2.251 178.524 176.300 -0.044 0.000 1.063 261 M CA 1.221 56.506 55.300 -0.025 0.000 1.114 261 M CB -0.259 32.300 32.600 -0.068 0.000 1.387 261 M HN 0.340 nan 8.290 nan 0.000 0.420 262 R N 0.217 120.635 120.500 -0.137 0.000 2.119 262 R HA 0.040 4.379 4.340 -0.002 0.000 0.222 262 R C 0.512 176.770 176.300 -0.070 0.000 1.088 262 R CA 0.492 56.517 56.100 -0.126 0.000 0.984 262 R CB -0.170 29.965 30.300 -0.275 0.000 0.884 262 R HN 0.479 nan 8.270 nan 0.000 0.447 263 E N 1.450 121.608 120.200 -0.070 0.000 2.425 263 E HA -0.034 4.315 4.350 -0.002 0.000 0.258 263 E C -0.224 176.383 176.600 0.011 0.000 1.151 263 E CA -0.233 56.149 56.400 -0.030 0.000 0.958 263 E CB 0.436 30.116 29.700 -0.033 0.000 0.968 263 E HN -0.002 nan 8.360 nan 0.000 0.451 264 E N 1.594 121.803 120.200 0.015 0.000 2.529 264 E HA -0.128 4.221 4.350 -0.002 0.000 0.259 264 E C -0.217 176.406 176.600 0.039 0.000 0.966 264 E CA 0.466 56.879 56.400 0.022 0.000 0.937 264 E CB -0.041 29.669 29.700 0.017 0.000 0.923 264 E HN 0.539 nan 8.360 nan 0.000 0.468 265 N N 0.819 119.535 118.700 0.028 0.000 2.782 265 N HA -0.207 4.532 4.740 -0.002 0.000 0.251 265 N C 1.019 176.553 175.510 0.040 0.000 1.101 265 N CA 0.560 53.620 53.050 0.018 0.000 0.764 265 N CB -1.008 37.481 38.487 0.003 0.000 1.122 265 N HN 0.668 nan 8.380 nan 0.000 0.561 266 G N 0.039 108.889 108.800 0.083 0.000 2.498 266 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.219 266 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.219 266 G C 1.357 176.317 174.900 0.101 0.000 1.119 266 G CA 0.757 45.954 45.100 0.161 0.000 0.766 266 G HN 0.304 nan 8.290 nan 0.000 0.552 267 L N 0.951 122.188 121.223 0.022 0.000 2.189 267 L HA -0.082 4.257 4.340 -0.002 0.000 0.214 267 L C 2.585 179.416 176.870 -0.065 0.000 1.097 267 L CA 2.128 56.961 54.840 -0.013 0.000 0.764 267 L CB -0.486 41.556 42.059 -0.030 0.000 0.900 267 L HN 0.290 nan 8.230 nan 0.000 0.436 268 K N -1.460 118.851 120.400 -0.149 0.000 2.032 268 K HA -0.249 4.070 4.320 -0.002 0.000 0.209 268 K C 2.078 178.491 176.600 -0.312 0.000 1.048 268 K CA 2.221 58.326 56.287 -0.303 0.000 0.927 268 K CB -0.347 31.834 32.500 -0.531 0.000 0.712 268 K HN 0.401 nan 8.250 nan 0.000 0.441 269 Y N 0.700 120.987 120.300 -0.022 0.000 2.337 269 Y HA -0.021 4.528 4.550 -0.002 0.000 0.293 269 Y C 2.100 177.997 175.900 -0.005 0.000 1.123 269 Y CA 0.617 58.708 58.100 -0.015 0.000 1.201 269 Y CB -0.204 38.244 38.460 -0.020 0.000 1.011 269 Y HN 0.003 nan 8.280 nan 0.000 0.545 270 I N 0.320 120.965 120.570 0.125 0.000 2.118 270 I HA -0.341 3.828 4.170 -0.002 0.000 0.241 270 I C 2.115 178.171 176.117 -0.100 0.000 1.070 270 I CA 1.804 63.144 61.300 0.066 0.000 1.327 270 I CB -0.376 37.677 38.000 0.088 0.000 1.034 270 I HN 0.272 nan 8.210 nan 0.000 0.405 271 E N 0.382 120.531 120.200 -0.086 0.000 2.150 271 E HA -0.223 4.126 4.350 -0.002 0.000 0.193 271 E C 2.089 178.635 176.600 -0.089 0.000 0.985 271 E CA 0.988 57.322 56.400 -0.109 0.000 0.814 271 E CB -0.004 29.641 29.700 -0.091 0.000 0.752 271 E HN 0.477 nan 8.360 nan 0.000 0.466 272 E N 0.465 120.634 120.200 -0.052 0.000 2.038 272 E HA -0.225 4.124 4.350 -0.002 0.000 0.195 272 E C 2.096 178.698 176.600 0.003 0.000 1.000 272 E CA 1.073 57.466 56.400 -0.012 0.000 0.803 272 E CB -0.134 29.590 29.700 0.041 0.000 0.750 272 E HN 0.241 nan 8.360 nan 0.000 0.448 273 A N 1.042 123.881 122.820 0.031 0.000 1.908 273 A HA -0.195 4.124 4.320 -0.002 0.000 0.218 273 A C 2.168 179.720 177.584 -0.054 0.000 1.181 273 A CA 1.229 53.311 52.037 0.075 0.000 0.627 273 A CB -0.660 18.495 19.000 0.258 0.000 0.818 273 A HN 0.183 nan 8.150 nan 0.000 0.445 274 I N -0.741 119.683 120.570 -0.243 0.000 2.361 274 I HA -0.229 3.940 4.170 -0.002 0.000 0.251 274 I C 2.513 178.587 176.117 -0.072 0.000 1.133 274 I CA 1.706 62.880 61.300 -0.210 0.000 1.413 274 I CB -0.250 37.588 38.000 -0.271 0.000 1.073 274 I HN 0.397 nan 8.210 nan 0.000 0.424 275 E N 1.660 121.813 120.200 -0.079 0.000 2.072 275 E HA -0.201 4.149 4.350 -0.002 0.000 0.191 275 E C 2.034 178.564 176.600 -0.116 0.000 0.985 275 E CA 1.538 57.887 56.400 -0.085 0.000 0.801 275 E CB -0.008 29.656 29.700 -0.060 0.000 0.750 275 E HN 0.278 nan 8.360 nan 0.000 0.452 276 K N -0.124 120.233 120.400 -0.073 0.000 2.097 276 K HA -0.087 4.232 4.320 -0.002 0.000 0.206 276 K C 2.176 178.703 176.600 -0.122 0.000 1.049 276 K CA 1.338 57.586 56.287 -0.065 0.000 0.933 276 K CB -0.192 32.311 32.500 0.005 0.000 0.717 276 K HN 0.179 nan 8.250 nan 0.000 0.442 277 L N 0.981 122.123 121.223 -0.135 0.000 2.093 277 L HA -0.174 4.165 4.340 -0.002 0.000 0.208 277 L C 2.514 179.029 176.870 -0.591 0.000 1.085 277 L CA 1.304 56.001 54.840 -0.238 0.000 0.755 277 L CB -0.658 41.391 42.059 -0.017 0.000 0.904 277 L HN 0.270 nan 8.230 nan 0.000 0.435 278 S N -0.768 114.454 115.700 -0.796 0.000 2.469 278 S HA -0.149 4.320 4.470 -0.002 0.000 0.238 278 S C 1.794 176.008 174.600 -0.644 0.000 0.998 278 S CA 0.875 58.300 58.200 -1.291 0.000 0.957 278 S CB -0.122 62.669 63.200 -0.681 0.000 0.764 278 S HN 0.211 nan 8.310 nan 0.000 0.514 279 K N 0.732 120.912 120.400 -0.366 0.000 2.361 279 K HA 0.350 4.669 4.320 -0.002 0.000 0.194 279 K C 1.003 177.533 176.600 -0.117 0.000 1.032 279 K CA 0.223 56.396 56.287 -0.190 0.000 1.048 279 K CB 0.194 32.615 32.500 -0.132 0.000 0.842 279 K HN 0.353 nan 8.250 nan 0.000 0.526 280 R N -0.755 119.670 120.500 -0.124 0.000 2.661 280 R HA 0.112 4.451 4.340 -0.002 0.000 0.429 280 R C 0.381 176.733 176.300 0.087 0.000 1.044 280 R CA 0.020 56.124 56.100 0.006 0.000 1.065 280 R CB 0.133 30.445 30.300 0.019 0.000 1.377 280 R HN 0.138 nan 8.270 nan 0.000 0.600 281 H N 0.827 119.869 119.070 -0.047 0.000 2.321 281 H HA -0.081 4.474 4.556 -0.002 0.000 0.300 281 H C 1.682 177.069 175.328 0.098 0.000 1.087 281 H CA 1.895 57.970 56.048 0.045 0.000 1.319 281 H CB 0.603 30.421 29.762 0.092 0.000 1.379 281 H HN 0.103 nan 8.280 nan 0.000 0.501 282 Q N -0.611 119.206 119.800 0.028 0.000 2.119 282 Q HA -0.189 4.150 4.340 -0.002 0.000 0.201 282 Q C 2.172 178.159 176.000 -0.022 0.000 0.972 282 Q CA 1.513 57.295 55.803 -0.034 0.000 0.847 282 Q CB -0.663 28.108 28.738 0.054 0.000 0.903 282 Q HN 0.661 nan 8.270 nan 0.000 0.433 283 Y N 0.905 121.179 120.300 -0.044 0.000 2.224 283 Y HA -0.239 4.310 4.550 -0.001 0.000 0.289 283 Y C 2.180 177.977 175.900 -0.172 0.000 1.146 283 Y CA 1.723 59.789 58.100 -0.056 0.000 1.182 283 Y CB -0.101 38.364 38.460 0.008 0.000 0.983 283 Y HN 0.253 nan 8.280 nan 0.000 0.524 284 H N -0.911 118.025 119.070 -0.224 0.000 2.363 284 H HA -0.132 4.423 4.556 -0.002 0.000 0.301 284 H C 2.242 177.020 175.328 -0.916 0.000 1.074 284 H CA 1.336 56.965 56.048 -0.698 0.000 1.354 284 H CB 0.120 29.482 29.762 -0.667 0.000 1.397 284 H HN 0.296 nan 8.280 nan 0.000 0.516 285 I N 1.306 121.613 120.570 -0.438 0.000 2.145 285 I HA -0.306 3.863 4.170 -0.002 0.000 0.244 285 I C 2.430 178.442 176.117 -0.175 0.000 1.075 285 I CA 1.352 62.498 61.300 -0.257 0.000 1.332 285 I CB -0.830 37.025 38.000 -0.242 0.000 1.033 285 I HN 0.252 nan 8.210 nan 0.000 0.410 286 R N 0.370 120.738 120.500 -0.220 0.000 2.096 286 R HA -0.087 4.252 4.340 -0.002 0.000 0.235 286 R C 2.133 178.317 176.300 -0.195 0.000 1.127 286 R CA 1.442 57.431 56.100 -0.185 0.000 0.968 286 R CB -0.298 29.880 30.300 -0.203 0.000 0.861 286 R HN 0.373 nan 8.270 nan 0.000 0.440 287 A N -0.292 122.343 122.820 -0.309 0.000 2.169 287 A HA -0.060 4.259 4.320 -0.002 0.000 0.212 287 A C 0.918 178.577 177.584 0.125 0.000 1.153 287 A CA 0.619 52.548 52.037 -0.179 0.000 0.756 287 A CB -0.044 18.753 19.000 -0.337 0.000 0.813 287 A HN 0.232 nan 8.150 nan 0.000 0.471 288 Y N 0.337 120.589 120.300 -0.079 0.000 2.457 288 Y HA 0.244 4.793 4.550 -0.001 0.000 0.263 288 Y C -0.066 175.821 175.900 -0.022 0.000 1.164 288 Y CA -0.631 57.448 58.100 -0.035 0.000 1.274 288 Y CB -0.090 38.373 38.460 0.004 0.000 1.097 288 Y HN 0.656 nan 8.280 nan 0.000 0.523 289 D N -3.541 116.934 120.400 0.126 0.000 2.623 289 D HA 0.279 4.918 4.640 -0.002 0.000 0.241 289 D C -2.763 173.576 176.300 0.065 0.000 1.241 289 D CA -2.004 52.042 54.000 0.078 0.000 0.788 289 D CB 1.727 42.571 40.800 0.073 0.000 1.413 289 D HN -0.317 nan 8.370 nan 0.000 0.429 290 P HA 0.016 nan 4.420 nan 0.000 0.230 290 P C 0.250 177.581 177.300 0.052 0.000 1.158 290 P CA 0.773 63.917 63.100 0.073 0.000 0.769 290 P CB 0.191 31.949 31.700 0.097 0.000 0.807 291 K N -0.737 119.691 120.400 0.046 0.000 2.493 291 K HA 0.336 4.655 4.320 -0.002 0.000 0.207 291 K C 0.872 177.486 176.600 0.023 0.000 1.033 291 K CA 0.316 56.624 56.287 0.035 0.000 1.161 291 K CB -0.309 32.214 32.500 0.038 0.000 0.873 291 K HN 0.039 nan 8.250 nan 0.000 0.491 292 G N 0.737 109.546 108.800 0.014 0.000 2.168 292 G HA2 -0.303 3.656 3.960 -0.002 0.000 0.257 292 G HA3 -0.303 3.656 3.960 -0.002 0.000 0.257 292 G C 0.683 175.579 174.900 -0.007 0.000 0.997 292 G CA 0.475 45.569 45.100 -0.010 0.000 0.708 292 G HN 0.575 nan 8.290 nan 0.000 0.520 293 G N -2.163 106.646 108.800 0.015 0.000 2.480 293 G HA2 -0.055 3.904 3.960 -0.002 0.000 0.193 293 G HA3 -0.055 3.904 3.960 -0.002 0.000 0.193 293 G C 1.040 175.962 174.900 0.038 0.000 1.004 293 G CA 0.366 45.481 45.100 0.024 0.000 0.696 293 G HN 0.936 nan 8.290 nan 0.000 0.478 294 L N 1.789 123.033 121.223 0.035 0.000 2.083 294 L HA 0.129 4.469 4.340 -0.002 0.000 0.209 294 L C 2.300 179.197 176.870 0.045 0.000 1.083 294 L CA 2.373 57.236 54.840 0.038 0.000 0.752 294 L CB -0.479 41.600 42.059 0.034 0.000 0.899 294 L HN 0.257 nan 8.230 nan 0.000 0.433 295 D N -1.061 119.369 120.400 0.049 0.000 2.110 295 D HA -0.129 4.510 4.640 -0.002 0.000 0.202 295 D C 1.911 178.248 176.300 0.061 0.000 0.975 295 D CA 0.755 54.788 54.000 0.055 0.000 0.839 295 D CB -0.192 40.643 40.800 0.058 0.000 0.996 295 D HN 0.171 nan 8.370 nan 0.000 0.464 296 N N 0.719 119.459 118.700 0.067 0.000 2.348 296 N HA -0.097 4.642 4.740 -0.002 0.000 0.185 296 N C 1.455 177.010 175.510 0.075 0.000 1.019 296 N CA 0.839 53.935 53.050 0.077 0.000 0.880 296 N CB -0.118 38.425 38.487 0.094 0.000 0.965 296 N HN 0.086 nan 8.380 nan 0.000 0.437 297 A N 0.406 123.266 122.820 0.066 0.000 2.121 297 A HA -0.037 4.282 4.320 -0.002 0.000 0.218 297 A C 2.126 179.746 177.584 0.061 0.000 1.154 297 A CA 0.722 52.797 52.037 0.063 0.000 0.679 297 A CB -0.184 18.849 19.000 0.055 0.000 0.795 297 A HN 0.248 nan 8.150 nan 0.000 0.458 298 R N -1.170 119.366 120.500 0.061 0.000 2.193 298 R HA 0.012 4.351 4.340 -0.002 0.000 0.213 298 R C 2.282 178.624 176.300 0.069 0.000 1.055 298 R CA 1.207 57.345 56.100 0.063 0.000 0.995 298 R CB -0.080 30.257 30.300 0.061 0.000 0.893 298 R HN 0.601 nan 8.270 nan 0.000 0.459 299 R N 0.483 121.026 120.500 0.071 0.000 2.103 299 R HA 0.130 4.470 4.340 -0.002 0.000 0.212 299 R C 0.269 176.612 176.300 0.072 0.000 1.107 299 R CA 0.293 56.437 56.100 0.074 0.000 1.025 299 R CB 0.337 30.683 30.300 0.077 0.000 0.929 299 R HN 0.029 nan 8.270 nan 0.000 0.456 300 L N 2.483 123.751 121.223 0.076 0.000 2.358 300 L HA 0.253 4.593 4.340 -0.002 0.000 0.274 300 L C -0.142 176.769 176.870 0.068 0.000 1.136 300 L CA -0.244 54.642 54.840 0.078 0.000 0.970 300 L CB 1.174 43.294 42.059 0.101 0.000 1.314 300 L HN 0.177 nan 8.230 nan 0.000 0.427 308 N N 1.331 120.055 118.700 0.039 0.000 2.454 308 N HA 0.163 4.902 4.740 -0.002 0.000 0.254 308 N C 1.305 176.879 175.510 0.106 0.000 1.228 308 N CA -0.099 52.987 53.050 0.061 0.000 0.900 308 N CB 0.511 39.029 38.487 0.051 0.000 1.089 308 N HN 0.577 nan 8.380 nan 0.000 0.449 309 I N 3.218 123.863 120.570 0.125 0.000 2.502 309 I HA -0.282 3.887 4.170 -0.002 0.000 0.258 309 I C 1.143 177.448 176.117 0.313 0.000 1.172 309 I CA 1.253 62.661 61.300 0.181 0.000 1.430 309 I CB -0.009 38.064 38.000 0.122 0.000 1.086 309 I HN 0.544 nan 8.210 nan 0.000 0.440 310 N N 0.433 119.269 118.700 0.227 0.000 2.373 310 N HA 0.029 4.768 4.740 -0.002 0.000 0.181 310 N C -0.412 175.164 175.510 0.109 0.000 1.082 310 N CA 0.332 53.528 53.050 0.243 0.000 0.885 310 N CB 0.141 38.710 38.487 0.136 0.000 0.977 310 N HN 0.340 nan 8.380 nan 0.000 0.462 311 D N 0.477 120.883 120.400 0.011 0.000 2.232 311 D HA 0.150 4.789 4.640 -0.002 0.000 0.242 311 D C -0.750 175.365 176.300 -0.310 0.000 1.093 311 D CA -0.323 53.605 54.000 -0.121 0.000 0.845 311 D CB 1.205 41.979 40.800 -0.044 0.000 1.124 311 D HN -0.027 nan 8.370 nan 0.000 0.467 312 F N 2.078 121.722 119.950 -0.511 0.000 2.404 312 F HA 0.404 4.930 4.527 -0.001 0.000 0.339 312 F C 0.006 175.704 175.800 -0.170 0.000 1.105 312 F CA -0.284 57.471 58.000 -0.408 0.000 1.087 312 F CB 0.854 39.635 39.000 -0.364 0.000 1.143 312 F HN 0.265 nan 8.300 nan 0.000 0.491 313 S N 4.066 119.325 115.700 -0.735 0.000 2.570 313 S HA 0.939 5.408 4.470 -0.002 0.000 0.270 313 S C -1.282 172.947 174.600 -0.619 0.000 1.149 313 S CA -0.673 57.255 58.200 -0.453 0.000 0.837 313 S CB 1.448 64.505 63.200 -0.237 0.000 1.124 313 S HN 1.178 nan 8.310 nan 0.000 0.465 314 A N 0.230 122.871 122.820 -0.299 0.000 2.520 314 A HA 1.035 5.354 4.320 -0.002 0.000 0.298 314 A C -0.081 177.439 177.584 -0.107 0.000 1.051 314 A CA -0.322 51.591 52.037 -0.205 0.000 0.690 314 A CB 1.365 20.302 19.000 -0.105 0.000 1.281 314 A HN 2.126 nan 8.150 nan 0.000 0.402 315 G N -0.672 108.075 108.800 -0.087 0.000 2.523 315 G HA2 0.562 4.521 3.960 -0.002 0.000 0.291 315 G HA3 0.562 4.521 3.960 -0.002 0.000 0.291 315 G C -1.473 173.397 174.900 -0.051 0.000 1.450 315 G CA -0.423 44.640 45.100 -0.062 0.000 0.790 315 G HN 1.154 nan 8.290 nan 0.000 0.496 316 V N 1.409 121.296 119.914 -0.044 0.000 2.508 316 V HA 0.412 4.531 4.120 -0.002 0.000 0.281 316 V C 1.460 177.532 176.094 -0.037 0.000 1.041 316 V CA 1.244 63.521 62.300 -0.039 0.000 1.016 316 V CB 0.501 32.302 31.823 -0.036 0.000 0.984 316 V HN 2.486 nan 8.190 nan 0.000 0.478 317 A N 4.581 127.380 122.820 -0.034 0.000 2.826 317 A HA -0.210 4.110 4.320 -0.002 0.000 0.274 317 A C 0.710 178.273 177.584 -0.035 0.000 1.443 317 A CA 1.116 53.136 52.037 -0.029 0.000 0.833 317 A CB -1.882 17.105 19.000 -0.022 0.000 1.023 317 A HN 0.844 nan 8.150 nan 0.000 0.600 318 N N -0.033 118.639 118.700 -0.045 0.000 2.678 318 N HA 0.329 5.068 4.740 -0.002 0.000 0.231 318 N C 0.987 176.458 175.510 -0.065 0.000 1.038 318 N CA -0.470 52.547 53.050 -0.055 0.000 0.932 318 N CB 0.237 38.686 38.487 -0.063 0.000 1.176 318 N HN 0.502 nan 8.380 nan 0.000 0.511 319 R N 0.627 121.092 120.500 -0.059 0.000 2.316 319 R HA 0.071 4.410 4.340 -0.002 0.000 0.202 319 R C 0.780 177.042 176.300 -0.064 0.000 1.029 319 R CA 0.553 56.614 56.100 -0.065 0.000 1.018 319 R CB 0.289 30.560 30.300 -0.048 0.000 0.888 319 R HN 0.329 nan 8.270 nan 0.000 0.471 320 S N 0.061 115.724 115.700 -0.061 0.000 2.575 320 S HA 0.187 4.656 4.470 -0.002 0.000 0.215 320 S C 0.490 175.046 174.600 -0.073 0.000 0.966 320 S CA -0.150 58.016 58.200 -0.057 0.000 0.911 320 S CB 0.652 63.822 63.200 -0.050 0.000 0.780 320 S HN 0.326 nan 8.310 nan 0.000 0.514 321 A N 0.794 123.557 122.820 -0.096 0.000 2.269 321 A HA 0.651 4.970 4.320 -0.002 0.000 0.319 321 A C 1.225 178.714 177.584 -0.158 0.000 1.110 321 A CA -0.498 51.455 52.037 -0.140 0.000 0.847 321 A CB 0.500 19.412 19.000 -0.148 0.000 1.161 321 A HN 0.193 nan 8.150 nan 0.000 0.497 322 S N -0.104 115.447 115.700 -0.249 0.000 2.356 322 S HA -0.004 4.465 4.470 -0.002 0.000 0.223 322 S C 0.626 175.141 174.600 -0.142 0.000 1.032 322 S CA 0.993 59.066 58.200 -0.211 0.000 1.005 322 S CB -0.218 62.735 63.200 -0.412 0.000 0.867 322 S HN 0.552 nan 8.310 nan 0.000 0.449 323 I N 1.623 122.064 120.570 -0.216 0.000 2.406 323 I HA 0.431 4.600 4.170 -0.002 0.000 0.290 323 I C 0.053 176.144 176.117 -0.043 0.000 0.999 323 I CA -0.508 60.770 61.300 -0.037 0.000 1.124 323 I CB 1.445 39.452 38.000 0.012 0.000 1.289 323 I HN 0.121 nan 8.210 nan 0.000 0.441 324 R N 6.559 127.066 120.500 0.013 0.000 2.514 324 R HA 0.692 5.031 4.340 -0.002 0.000 0.301 324 R C -1.249 175.079 176.300 0.047 0.000 0.962 324 R CA -0.586 55.511 56.100 -0.004 0.000 0.882 324 R CB 1.492 31.771 30.300 -0.034 0.000 1.143 324 R HN 0.563 nan 8.270 nan 0.000 0.452 325 I N 6.497 127.069 120.570 0.003 0.000 2.304 325 I HA 0.298 4.467 4.170 -0.002 0.000 0.291 325 I C -2.004 174.075 176.117 -0.065 0.000 1.018 325 I CA -2.606 58.683 61.300 -0.018 0.000 1.260 325 I CB 1.747 39.728 38.000 -0.030 0.000 1.390 325 I HN 0.454 nan 8.210 nan 0.000 0.475 326 P HA 0.077 nan 4.420 nan 0.000 0.267 326 P C 0.580 177.833 177.300 -0.078 0.000 1.200 326 P CA -0.167 62.873 63.100 -0.101 0.000 0.772 326 P CB 0.663 32.259 31.700 -0.173 0.000 0.855 327 R N 1.392 121.869 120.500 -0.038 0.000 2.103 327 R HA -0.176 4.163 4.340 -0.002 0.000 0.242 327 R C 1.949 178.233 176.300 -0.027 0.000 1.142 327 R CA 2.474 58.558 56.100 -0.027 0.000 0.960 327 R CB -0.845 29.448 30.300 -0.011 0.000 0.858 327 R HN 0.664 nan 8.270 nan 0.000 0.439 328 T N -2.459 112.084 114.554 -0.019 0.000 2.915 328 T HA -0.046 4.303 4.350 -0.002 0.000 0.269 328 T C 1.871 176.557 174.700 -0.023 0.000 1.071 328 T CA 1.213 63.311 62.100 -0.004 0.000 1.132 328 T CB -0.254 68.632 68.868 0.029 0.000 0.878 328 T HN 0.018 nan 8.240 nan 0.000 0.479 329 V N 1.824 121.693 119.914 -0.075 0.000 2.307 329 V HA 0.068 4.187 4.120 -0.002 0.000 0.245 329 V C 3.110 179.172 176.094 -0.053 0.000 1.045 329 V CA 1.802 64.047 62.300 -0.091 0.000 1.024 329 V CB -1.380 30.313 31.823 -0.217 0.000 0.651 329 V HN 0.664 nan 8.190 nan 0.000 0.449 330 G N -1.171 107.598 108.800 -0.053 0.000 2.443 330 G HA2 -0.191 3.768 3.960 -0.002 0.000 0.219 330 G HA3 -0.191 3.768 3.960 -0.002 0.000 0.219 330 G C 1.503 176.388 174.900 -0.025 0.000 1.131 330 G CA 0.376 45.454 45.100 -0.037 0.000 0.775 330 G HN 0.451 nan 8.290 nan 0.000 0.547 331 Q N 0.495 120.284 119.800 -0.019 0.000 2.020 331 Q HA -0.041 4.298 4.340 -0.002 0.000 0.198 331 Q C 2.319 178.316 176.000 -0.005 0.000 0.974 331 Q CA 1.134 56.931 55.803 -0.009 0.000 0.829 331 Q CB -0.290 28.446 28.738 -0.003 0.000 0.894 331 Q HN 0.608 nan 8.270 nan 0.000 0.433 332 E N 0.758 120.957 120.200 -0.001 0.000 2.418 332 E HA -0.051 4.298 4.350 -0.002 0.000 0.197 332 E C -0.118 176.483 176.600 0.003 0.000 1.026 332 E CA -0.031 56.373 56.400 0.006 0.000 0.862 332 E CB 0.088 29.799 29.700 0.018 0.000 0.799 332 E HN 0.225 nan 8.360 nan 0.000 0.518 333 K N 0.535 120.931 120.400 -0.006 0.000 3.129 333 K HA -0.226 4.093 4.320 -0.002 0.000 0.273 333 K C -0.599 176.002 176.600 0.002 0.000 1.123 333 K CA 1.024 57.306 56.287 -0.009 0.000 0.800 333 K CB -1.652 30.841 32.500 -0.011 0.000 1.238 333 K HN 0.301 nan 8.250 nan 0.000 0.492 334 K N -2.710 117.694 120.400 0.006 0.000 2.642 334 K HA 0.646 4.965 4.320 -0.002 0.000 0.290 334 K C 0.167 176.784 176.600 0.028 0.000 1.006 334 K CA -0.691 55.609 56.287 0.020 0.000 0.869 334 K CB 1.862 34.376 32.500 0.023 0.000 1.499 334 K HN 0.102 nan 8.250 nan 0.000 0.403 335 G N 0.255 109.084 108.800 0.048 0.000 1.781 335 G HA2 0.044 4.003 3.960 -0.002 0.000 0.082 335 G HA3 0.044 4.003 3.960 -0.002 0.000 0.082 335 G C -1.654 173.351 174.900 0.175 0.000 0.919 335 G CA -0.024 45.157 45.100 0.136 0.000 1.202 335 G HN 1.204 nan 8.290 nan 0.000 0.393 336 Y N -0.406 119.906 120.300 0.019 0.000 2.655 336 Y HA 0.827 5.376 4.550 -0.002 0.000 0.336 336 Y C -0.596 175.384 175.900 0.133 0.000 1.154 336 Y CA -1.515 56.584 58.100 -0.002 0.000 1.055 336 Y CB 1.069 39.502 38.460 -0.045 0.000 1.295 336 Y HN 1.208 nan 8.280 nan 0.000 0.465 337 F N -0.829 119.180 119.950 0.098 0.000 2.631 337 F HA 0.755 5.281 4.527 -0.002 0.000 0.328 337 F C -1.043 174.896 175.800 0.230 0.000 1.067 337 F CA -1.311 56.725 58.000 0.061 0.000 0.969 337 F CB 2.207 41.247 39.000 0.066 0.000 1.332 337 F HN 0.679 nan 8.300 nan 0.000 0.490 338 E N 1.490 121.882 120.200 0.319 0.000 2.145 338 E HA 0.136 4.486 4.350 -0.002 0.000 0.262 338 E C -1.774 174.976 176.600 0.251 0.000 0.883 338 E CA -0.702 55.827 56.400 0.215 0.000 0.748 338 E CB 1.022 30.803 29.700 0.134 0.000 1.140 338 E HN 0.683 nan 8.360 nan 0.000 0.417 339 D N 4.028 124.570 120.400 0.236 0.000 2.339 339 D HA 0.118 4.757 4.640 -0.002 0.000 0.241 339 D C 0.355 176.712 176.300 0.095 0.000 1.183 339 D CA -0.064 54.080 54.000 0.241 0.000 0.859 339 D CB 0.684 41.675 40.800 0.318 0.000 1.067 339 D HN 0.483 nan 8.370 nan 0.000 0.484 340 R N 2.729 123.238 120.500 0.015 0.000 2.317 340 R HA 0.172 4.511 4.340 -0.002 0.000 0.208 340 R C 1.694 178.041 176.300 0.078 0.000 0.914 340 R CA -0.028 55.993 56.100 -0.131 0.000 1.060 340 R CB 0.692 30.791 30.300 -0.334 0.000 1.015 340 R HN 0.293 nan 8.270 nan 0.000 0.498 341 R N 0.727 121.316 120.500 0.148 0.000 2.090 341 R HA 0.020 4.359 4.340 -0.002 0.000 0.228 341 R C -1.596 174.799 176.300 0.157 0.000 1.110 341 R CA 0.308 56.550 56.100 0.236 0.000 0.973 341 R CB -1.165 29.419 30.300 0.473 0.000 0.869 341 R HN 0.098 nan 8.270 nan 0.000 0.440 342 P HA -0.052 nan 4.420 nan 0.000 0.265 342 P C -0.287 176.970 177.300 -0.072 0.000 1.187 342 P CA 0.543 63.477 63.100 -0.275 0.000 0.766 342 P CB 0.927 32.282 31.700 -0.574 0.000 0.820 343 S N 2.381 118.064 115.700 -0.029 0.000 2.592 343 S HA 0.337 4.806 4.470 -0.002 0.000 0.271 343 S C 1.609 176.161 174.600 -0.081 0.000 1.326 343 S CA 0.033 58.227 58.200 -0.010 0.000 1.024 343 S CB 0.182 63.403 63.200 0.033 0.000 0.921 343 S HN 0.436 nan 8.310 nan 0.000 0.527 344 A N 3.234 126.018 122.820 -0.060 0.000 2.024 344 A HA -0.120 4.199 4.320 -0.002 0.000 0.220 344 A C 1.603 179.096 177.584 -0.152 0.000 1.164 344 A CA 1.803 53.769 52.037 -0.118 0.000 0.643 344 A CB -0.742 18.258 19.000 -0.000 0.000 0.806 344 A HN 0.946 nan 8.150 nan 0.000 0.451 345 N N 0.034 118.721 118.700 -0.023 0.000 2.268 345 N HA 0.033 4.772 4.740 -0.002 0.000 0.204 345 N C 0.522 176.014 175.510 -0.030 0.000 1.124 345 N CA 0.311 53.379 53.050 0.030 0.000 0.838 345 N CB -1.783 36.791 38.487 0.144 0.000 0.994 345 N HN 0.560 nan 8.380 nan 0.000 0.489 346 C N -0.020 119.217 119.300 -0.105 0.000 2.746 346 C HA 0.236 4.695 4.460 -0.002 0.000 0.403 346 C C 0.556 175.454 174.990 -0.153 0.000 1.270 346 C CA -1.207 57.750 59.018 -0.103 0.000 1.978 346 C CB -0.084 27.557 27.740 -0.166 0.000 2.724 346 C HN 0.428 nan 8.230 nan 0.000 0.678 347 D N 3.740 124.130 120.400 -0.017 0.000 2.280 347 D HA 0.317 4.956 4.640 -0.002 0.000 0.243 347 D C -1.048 175.188 176.300 -0.107 0.000 1.129 347 D CA -2.220 51.818 54.000 0.064 0.000 0.848 347 D CB 1.530 42.551 40.800 0.369 0.000 1.107 347 D HN 0.483 nan 8.370 nan 0.000 0.471 348 P HA -0.122 nan 4.420 nan 0.000 0.222 348 P C 1.360 178.485 177.300 -0.291 0.000 1.147 348 P CA 0.655 63.500 63.100 -0.425 0.000 0.790 348 P CB 0.066 31.383 31.700 -0.638 0.000 0.780 349 F N 0.794 120.777 119.950 0.055 0.000 2.186 349 F HA -0.090 4.436 4.527 -0.001 0.000 0.299 349 F C 2.935 178.740 175.800 0.008 0.000 1.090 349 F CA 1.478 59.510 58.000 0.052 0.000 1.307 349 F CB -1.526 37.558 39.000 0.140 0.000 1.019 349 F HN -0.003 nan 8.300 nan 0.000 0.489 350 S N -0.067 115.750 115.700 0.194 0.000 2.368 350 S HA -0.111 4.358 4.470 -0.002 0.000 0.224 350 S C 2.202 176.838 174.600 0.060 0.000 1.029 350 S CA 1.345 59.608 58.200 0.106 0.000 0.988 350 S CB -0.561 62.698 63.200 0.099 0.000 0.838 350 S HN 0.077 nan 8.310 nan 0.000 0.462 351 V N 2.133 122.057 119.914 0.016 0.000 2.307 351 V HA -0.135 3.985 4.120 -0.002 0.000 0.245 351 V C 2.997 179.061 176.094 -0.049 0.000 1.045 351 V CA 2.189 64.501 62.300 0.019 0.000 1.024 351 V CB -1.588 30.099 31.823 -0.227 0.000 0.651 351 V HN 0.848 nan 8.190 nan 0.000 0.449 352 T N -1.508 112.908 114.554 -0.230 0.000 2.821 352 T HA -0.231 4.118 4.350 -0.002 0.000 0.267 352 T C 1.765 176.384 174.700 -0.134 0.000 1.046 352 T CA 1.617 63.441 62.100 -0.460 0.000 1.139 352 T CB -0.348 67.934 68.868 -0.978 0.000 0.871 352 T HN 0.593 nan 8.240 nan 0.000 0.454 353 E N 1.701 121.893 120.200 -0.013 0.000 2.058 353 E HA -0.137 4.212 4.350 -0.002 0.000 0.194 353 E C 2.433 179.085 176.600 0.086 0.000 0.997 353 E CA 1.206 57.645 56.400 0.066 0.000 0.801 353 E CB -0.545 29.208 29.700 0.088 0.000 0.746 353 E HN 0.637 nan 8.360 nan 0.000 0.450 354 A N 0.991 123.853 122.820 0.069 0.000 1.902 354 A HA -0.143 4.176 4.320 -0.002 0.000 0.217 354 A C 2.243 179.918 177.584 0.152 0.000 1.181 354 A CA 1.205 53.275 52.037 0.055 0.000 0.623 354 A CB -0.713 18.147 19.000 -0.234 0.000 0.818 354 A HN 0.337 nan 8.150 nan 0.000 0.443 355 L N -0.232 121.111 121.223 0.200 0.000 2.042 355 L HA -0.217 4.122 4.340 -0.002 0.000 0.210 355 L C 2.445 179.369 176.870 0.089 0.000 1.076 355 L CA 1.003 55.959 54.840 0.193 0.000 0.749 355 L CB -0.520 41.502 42.059 -0.063 0.000 0.893 355 L HN 0.340 nan 8.230 nan 0.000 0.432 356 I N -0.241 120.378 120.570 0.082 0.000 2.179 356 I HA -0.263 3.906 4.170 -0.002 0.000 0.242 356 I C 2.684 178.892 176.117 0.151 0.000 1.088 356 I CA 1.526 62.916 61.300 0.151 0.000 1.357 356 I CB -1.150 36.959 38.000 0.181 0.000 1.051 356 I HN 0.286 nan 8.210 nan 0.000 0.409 357 R N 0.285 120.863 120.500 0.130 0.000 2.070 357 R HA -0.168 4.171 4.340 -0.002 0.000 0.233 357 R C 2.433 178.780 176.300 0.079 0.000 1.137 357 R CA 2.235 58.388 56.100 0.088 0.000 0.945 357 R CB -0.684 29.654 30.300 0.064 0.000 0.845 357 R HN 0.514 nan 8.270 nan 0.000 0.430 358 T N -1.423 113.213 114.554 0.136 0.000 2.812 358 T HA -0.095 4.254 4.350 -0.002 0.000 0.264 358 T C 2.118 176.901 174.700 0.139 0.000 1.042 358 T CA 1.280 63.456 62.100 0.126 0.000 1.140 358 T CB -0.276 68.709 68.868 0.195 0.000 0.870 358 T HN 0.314 nan 8.240 nan 0.000 0.445 359 C N 0.247 119.676 119.300 0.215 0.000 2.504 359 C HA 0.417 4.876 4.460 -0.002 0.000 0.279 359 C C 2.450 177.577 174.990 0.227 0.000 1.358 359 C CA -0.178 58.995 59.018 0.259 0.000 1.747 359 C CB -0.922 27.097 27.740 0.464 0.000 2.037 359 C HN 0.444 nan 8.230 nan 0.000 0.503 360 L N -0.433 120.917 121.223 0.211 0.000 2.467 360 L HA 0.296 4.635 4.340 -0.002 0.000 0.213 360 L C 1.803 178.735 176.870 0.103 0.000 1.053 360 L CA 1.454 56.393 54.840 0.164 0.000 0.847 360 L CB -0.573 41.600 42.059 0.190 0.000 1.075 360 L HN 0.197 nan 8.230 nan 0.000 0.479 361 L N -0.355 120.923 121.223 0.092 0.000 2.607 361 L HA 0.186 4.525 4.340 -0.002 0.000 0.228 361 L C 0.078 176.971 176.870 0.039 0.000 1.123 361 L CA -0.115 54.760 54.840 0.059 0.000 0.890 361 L CB -0.176 41.916 42.059 0.055 0.000 1.103 361 L HN 0.310 nan 8.230 nan 0.000 0.468 362 N N 1.467 120.194 118.700 0.045 0.000 2.727 362 N HA -0.237 4.502 4.740 -0.002 0.000 0.249 362 N C 0.293 175.799 175.510 -0.006 0.000 1.048 362 N CA 0.824 53.888 53.050 0.023 0.000 0.714 362 N CB -1.081 37.419 38.487 0.022 0.000 0.959 362 N HN 0.587 nan 8.380 nan 0.000 0.544 363 E N 0.742 120.928 120.200 -0.024 0.000 2.392 363 E HA 0.223 4.572 4.350 -0.002 0.000 0.264 363 E C 0.258 176.797 176.600 -0.101 0.000 1.024 363 E CA 0.133 56.492 56.400 -0.068 0.000 0.903 363 E CB 0.654 30.289 29.700 -0.109 0.000 0.963 363 E HN 0.355 nan 8.360 nan 0.000 0.432 364 T N 0.687 115.185 114.554 -0.094 0.000 2.906 364 T HA 0.663 5.012 4.350 -0.002 0.000 0.295 364 T C 0.285 174.931 174.700 -0.090 0.000 1.075 364 T CA -0.693 61.352 62.100 -0.093 0.000 1.005 364 T CB 1.683 70.519 68.868 -0.053 0.000 1.136 364 T HN 0.456 nan 8.240 nan 0.000 0.498 365 G N 0.000 108.755 108.800 -0.076 0.000 5.446 365 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 365 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 365 G CA 0.000 45.078 45.100 -0.036 0.000 0.502 365 G HN 0.000 nan 8.290 nan 0.000 0.925