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 1vkd_1_B DATA FIRST_RESID 2 DATA SEQUENCE KVFTEKIPNI PWEERPEGYT GPVWRYSKNP IIGRNPVPKG ARVFNSAVVP DATA SEQUENCE YNGEFVGVFR IDHKNTRPFL HFGRSKDGIN WEIEPEEIQW VDVNGEPFQP DATA SEQUENCE SYAYDPRVVK IEDTYYITFC TDDHGPTIGV GXTKDFKTFV RLPNAYVPFN DATA SEQUENCE RNGVLFPRKI NGKYVXLNRP SDNGHTPFGD IFLSESPDXI HWGNHRFVLG DATA SEQUENCE RSSYNWWENL KIGAGPYPIE TSEGWLLIYH GVTLTCNGYV YSFGAALLDL DATA SEQUENCE DDPSKVLYRS RYYLLTPEEE YETVGFVPNV VFPCAALCDA DTGRVAIYYG DATA SEQUENCE AADTHVALAF GYIDEIVDFV KRNS 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.485 176.600 -0.192 0.000 0.988 2 K CA 0.000 56.181 56.287 -0.178 0.000 0.838 2 K CB 0.000 32.335 32.500 -0.274 0.000 1.064 3 V N 4.535 124.293 119.914 -0.260 0.000 2.444 3 V HA 0.522 4.642 4.120 0.000 0.000 0.294 3 V C -0.797 175.160 176.094 -0.229 0.000 1.022 3 V CA -0.552 61.677 62.300 -0.119 0.000 0.850 3 V CB 1.260 33.083 31.823 -0.000 0.000 0.992 3 V HN 0.665 nan 8.190 nan 0.000 0.426 4 F N 3.866 123.842 119.950 0.044 0.000 2.509 4 F HA 0.457 4.984 4.527 0.000 0.000 0.344 4 F C 1.085 176.957 175.800 0.119 0.000 1.197 4 F CA -0.252 57.785 58.000 0.061 0.000 1.294 4 F CB 0.377 39.392 39.000 0.026 0.000 1.643 4 F HN 0.630 nan 8.300 nan 0.000 0.596 5 T N -2.802 111.877 114.554 0.208 0.000 2.693 5 T HA 0.598 4.948 4.350 0.000 0.000 0.278 5 T C -0.278 174.524 174.700 0.170 0.000 0.994 5 T CA -1.169 61.068 62.100 0.229 0.000 1.033 5 T CB 1.242 70.248 68.868 0.230 0.000 1.342 5 T HN 0.023 nan 8.240 nan 0.000 0.538 6 E N 0.805 121.116 120.200 0.184 0.000 2.373 6 E HA 0.327 4.677 4.350 0.000 0.000 0.263 6 E C -0.381 176.285 176.600 0.111 0.000 1.073 6 E CA -0.541 55.947 56.400 0.147 0.000 0.894 6 E CB 0.356 30.159 29.700 0.172 0.000 1.008 6 E HN 0.413 nan 8.360 nan 0.000 0.420 7 K N 1.922 122.369 120.400 0.079 0.000 2.416 7 K HA 0.194 4.514 4.320 0.000 0.000 0.283 7 K C -0.136 176.508 176.600 0.074 0.000 1.037 7 K CA 0.356 56.678 56.287 0.058 0.000 0.995 7 K CB 0.278 32.799 32.500 0.036 0.000 0.938 7 K HN 0.450 nan 8.250 nan 0.000 0.475 8 I N 5.250 125.870 120.570 0.083 0.000 2.862 8 I HA 0.111 4.281 4.170 0.000 0.000 0.285 8 I C -1.667 174.512 176.117 0.103 0.000 1.339 8 I CA -1.806 59.568 61.300 0.123 0.000 1.002 8 I CB 1.199 39.331 38.000 0.220 0.000 1.618 8 I HN 0.394 nan 8.210 nan 0.000 0.593 9 P HA -0.172 nan 4.420 nan 0.000 0.218 9 P C 0.659 178.001 177.300 0.070 0.000 1.148 9 P CA 1.574 64.697 63.100 0.039 0.000 0.822 9 P CB -0.025 31.689 31.700 0.024 0.000 0.784 10 N N -0.466 118.315 118.700 0.135 0.000 2.279 10 N HA 0.032 4.772 4.740 0.000 0.000 0.226 10 N C 0.415 176.140 175.510 0.358 0.000 1.126 10 N CA -0.739 52.429 53.050 0.198 0.000 0.846 10 N CB -0.946 37.645 38.487 0.174 0.000 1.050 10 N HN 0.168 nan 8.380 nan 0.000 0.502 11 I N 2.070 122.829 120.570 0.315 0.000 2.919 11 I HA -0.050 4.120 4.170 0.000 0.000 0.303 11 I C -1.734 174.445 176.117 0.104 0.000 1.221 11 I CA -0.828 60.618 61.300 0.244 0.000 1.444 11 I CB 0.568 38.668 38.000 0.167 0.000 1.331 11 I HN 0.039 nan 8.210 nan 0.000 0.572 12 P HA -0.061 nan 4.420 nan 0.000 0.262 12 P C -1.199 176.153 177.300 0.087 0.000 1.182 12 P CA 0.329 63.414 63.100 -0.025 0.000 0.761 12 P CB 0.257 31.905 31.700 -0.087 0.000 0.795 13 W N 2.871 123.876 121.300 -0.492 0.000 3.479 13 W HA 0.368 5.028 4.660 0.000 0.000 0.304 13 W C -1.752 174.204 176.519 -0.939 0.000 1.243 13 W CA -0.612 56.190 57.345 -0.906 0.000 1.202 13 W CB 2.560 31.774 29.460 -0.410 0.000 1.346 13 W HN 0.394 nan 8.180 nan 0.000 0.539 14 E N 3.088 121.955 120.200 -2.221 0.000 2.304 14 E HA 0.169 4.519 4.350 0.000 0.000 0.277 14 E C -0.892 175.086 176.600 -1.036 0.000 0.898 14 E CA -0.393 55.346 56.400 -1.102 0.000 0.764 14 E CB 2.090 31.548 29.700 -0.403 0.000 1.216 14 E HN 0.433 nan 8.360 nan 0.000 0.419 15 E N 2.538 122.449 120.200 -0.481 0.000 2.437 15 E HA -0.018 4.332 4.350 0.000 0.000 0.263 15 E C 0.190 176.467 176.600 -0.538 0.000 1.030 15 E CA 0.133 56.390 56.400 -0.239 0.000 0.934 15 E CB 0.574 30.238 29.700 -0.061 0.000 0.943 15 E HN 0.403 nan 8.360 nan 0.000 0.444 16 R N 2.621 122.482 120.500 -1.065 0.000 2.643 16 R HA 0.172 4.512 4.340 0.000 0.000 0.270 16 R C -2.368 173.448 176.300 -0.806 0.000 1.061 16 R CA -1.369 53.612 56.100 -1.866 0.000 1.107 16 R CB -0.341 28.683 30.300 -2.127 0.000 0.999 16 R HN 0.108 nan 8.270 nan 0.000 0.460 17 P HA -0.083 nan 4.420 nan 0.000 0.267 17 P C -0.610 176.591 177.300 -0.165 0.000 1.200 17 P CA 0.082 63.008 63.100 -0.290 0.000 0.772 17 P CB 0.445 32.027 31.700 -0.197 0.000 0.855 18 E N 1.869 122.008 120.200 -0.101 0.000 2.558 18 E HA 0.026 4.376 4.350 0.000 0.000 0.255 18 E C 1.410 177.999 176.600 -0.018 0.000 0.968 18 E CA 1.511 57.877 56.400 -0.058 0.000 0.939 18 E CB -0.272 29.403 29.700 -0.042 0.000 0.921 18 E HN 0.772 nan 8.360 nan 0.000 0.477 19 G N 4.272 113.064 108.800 -0.013 0.000 2.168 19 G HA2 -0.355 3.605 3.960 0.000 0.000 0.263 19 G HA3 -0.355 3.605 3.960 0.000 0.000 0.263 19 G C 0.105 175.016 174.900 0.019 0.000 0.977 19 G CA 0.661 45.760 45.100 -0.001 0.000 0.659 19 G HN 0.623 nan 8.290 nan 0.000 0.533 20 Y N 2.123 122.361 120.300 -0.103 0.000 2.465 20 Y HA 0.378 4.928 4.550 0.000 0.000 0.331 20 Y C 1.958 177.829 175.900 -0.048 0.000 1.102 20 Y CA 1.135 59.182 58.100 -0.087 0.000 1.358 20 Y CB 0.993 39.362 38.460 -0.152 0.000 1.213 20 Y HN 0.226 nan 8.280 nan 0.000 0.525 21 T N 1.166 115.475 114.554 -0.409 0.000 3.037 21 T HA 0.248 4.598 4.350 0.000 0.000 0.252 21 T C 1.031 175.611 174.700 -0.199 0.000 1.073 21 T CA 0.289 62.251 62.100 -0.230 0.000 1.091 21 T CB -0.332 68.415 68.868 -0.201 0.000 0.935 21 T HN 0.740 nan 8.240 nan 0.000 0.488 22 G N 2.797 111.302 108.800 -0.492 0.000 2.594 22 G HA2 0.413 4.373 3.960 0.000 0.000 0.243 22 G HA3 0.413 4.373 3.960 0.000 0.000 0.243 22 G C -1.093 173.933 174.900 0.211 0.000 1.229 22 G CA -1.101 43.918 45.100 -0.135 0.000 0.843 22 G HN 0.136 nan 8.290 nan 0.000 0.578 23 P HA 0.027 nan 4.420 nan 0.000 0.229 23 P C 0.099 177.470 177.300 0.118 0.000 1.160 23 P CA 0.522 63.643 63.100 0.036 0.000 0.777 23 P CB 0.485 31.976 31.700 -0.348 0.000 0.814 24 V N 0.470 120.446 119.914 0.104 0.000 2.808 24 V HA 0.432 4.552 4.120 0.000 0.000 0.308 24 V C -1.322 174.819 176.094 0.078 0.000 1.099 24 V CA -0.655 61.578 62.300 -0.112 0.000 0.920 24 V CB 2.166 33.877 31.823 -0.188 0.000 1.014 24 V HN 0.145 nan 8.190 nan 0.000 0.425 25 W N 2.944 124.173 121.300 -0.118 0.000 2.950 25 W HA 0.846 5.506 4.660 0.000 0.000 0.340 25 W C -0.479 175.947 176.519 -0.156 0.000 1.139 25 W CA -1.206 55.951 57.345 -0.314 0.000 1.188 25 W CB 0.892 29.919 29.460 -0.721 0.000 1.426 25 W HN 0.359 nan 8.180 nan 0.000 0.531 26 R N 1.560 122.113 120.500 0.087 0.000 2.594 26 R HA 0.097 4.437 4.340 0.000 0.000 0.272 26 R C -0.528 175.923 176.300 0.252 0.000 1.074 26 R CA -0.756 55.423 56.100 0.132 0.000 1.105 26 R CB 0.327 30.756 30.300 0.216 0.000 1.008 26 R HN 0.560 nan 8.270 nan 0.000 0.472 27 Y N 2.117 122.426 120.300 0.015 0.000 2.650 27 Y HA -0.116 4.435 4.550 0.000 0.000 0.331 27 Y C 1.304 177.267 175.900 0.104 0.000 1.165 27 Y CA -0.217 57.984 58.100 0.169 0.000 1.473 27 Y CB 0.526 39.013 38.460 0.044 0.000 1.224 27 Y HN 0.765 nan 8.280 nan 0.000 0.533 28 S N 3.643 119.276 115.700 -0.111 0.000 2.442 28 S HA -0.147 4.323 4.470 0.000 0.000 0.236 28 S C 0.999 175.339 174.600 -0.433 0.000 1.007 28 S CA 1.270 59.342 58.200 -0.214 0.000 0.965 28 S CB -0.219 62.892 63.200 -0.150 0.000 0.773 28 S HN 0.754 nan 8.310 nan 0.000 0.504 29 K N 1.117 120.918 120.400 -1.000 0.000 2.437 29 K HA 0.262 4.582 4.320 0.000 0.000 0.205 29 K C -0.491 175.800 176.600 -0.515 0.000 1.026 29 K CA -0.402 55.434 56.287 -0.752 0.000 1.153 29 K CB -0.013 32.039 32.500 -0.747 0.000 0.863 29 K HN 0.257 nan 8.250 nan 0.000 0.502 30 N N 3.203 121.644 118.700 -0.433 0.000 2.395 30 N HA 0.034 4.774 4.740 0.000 0.000 0.246 30 N C -2.286 172.760 175.510 -0.773 0.000 1.246 30 N CA -0.855 51.886 53.050 -0.516 0.000 0.879 30 N CB 0.197 38.314 38.487 -0.615 0.000 1.098 30 N HN 0.094 nan 8.380 nan 0.000 0.444 31 P HA 0.196 nan 4.420 nan 0.000 0.278 31 P C 0.801 177.953 177.300 -0.247 0.000 1.258 31 P CA -0.356 62.359 63.100 -0.641 0.000 0.811 31 P CB 0.797 32.105 31.700 -0.653 0.000 1.063 32 I N -1.331 119.187 120.570 -0.086 0.000 2.852 32 I HA 0.351 4.521 4.170 0.000 0.000 0.264 32 I C 0.881 177.037 176.117 0.065 0.000 1.179 32 I CA 0.624 61.962 61.300 0.065 0.000 1.480 32 I CB 0.210 38.324 38.000 0.191 0.000 1.111 32 I HN 0.138 nan 8.210 nan 0.000 0.441 33 I N -0.367 120.224 120.570 0.035 0.000 2.984 33 I HA 0.611 4.782 4.170 0.000 0.000 0.303 33 I C -0.098 176.059 176.117 0.066 0.000 1.381 33 I CA -0.278 61.038 61.300 0.026 0.000 0.988 33 I CB 2.094 40.083 38.000 -0.018 0.000 1.307 33 I HN 0.180 nan 8.210 nan 0.000 0.460 34 G N 4.102 112.939 108.800 0.062 0.000 3.353 34 G HA2 0.219 4.179 3.960 0.000 0.000 0.127 34 G HA3 0.219 4.179 3.960 0.000 0.000 0.127 34 G C -0.733 174.152 174.900 -0.024 0.000 1.167 34 G CA -0.623 44.524 45.100 0.079 0.000 1.459 34 G HN 0.477 nan 8.290 nan 0.000 0.702 35 R N 1.573 122.063 120.500 -0.017 0.000 2.490 35 R HA 0.295 4.635 4.340 0.000 0.000 0.280 35 R C -0.188 176.076 176.300 -0.060 0.000 1.077 35 R CA -0.168 55.893 56.100 -0.065 0.000 1.065 35 R CB 0.219 30.492 30.300 -0.045 0.000 1.003 35 R HN 0.509 nan 8.270 nan 0.000 0.470 36 N N 1.950 120.599 118.700 -0.084 0.000 2.688 36 N HA -0.131 4.609 4.740 0.000 0.000 0.258 36 N C -1.827 173.621 175.510 -0.103 0.000 1.016 36 N CA 0.405 53.399 53.050 -0.093 0.000 0.747 36 N CB -0.625 37.820 38.487 -0.071 0.000 0.895 36 N HN 0.570 nan 8.380 nan 0.000 0.543 37 P HA -0.063 nan 4.420 nan 0.000 0.219 37 P C 0.729 177.927 177.300 -0.170 0.000 1.150 37 P CA 1.213 64.221 63.100 -0.152 0.000 0.814 37 P CB 0.389 31.968 31.700 -0.200 0.000 0.787 38 V N -7.054 112.741 119.914 -0.197 0.000 3.188 38 V HA 0.446 4.566 4.120 0.000 0.000 0.305 38 V C -2.209 173.775 176.094 -0.183 0.000 1.232 38 V CA -2.218 59.970 62.300 -0.187 0.000 1.043 38 V CB 1.099 32.780 31.823 -0.236 0.000 1.068 38 V HN -0.386 nan 8.190 nan 0.000 0.439 39 P HA -0.084 nan 4.420 nan 0.000 0.216 39 P C 1.082 178.275 177.300 -0.179 0.000 1.150 39 P CA 1.774 64.794 63.100 -0.134 0.000 0.843 39 P CB 0.080 31.719 31.700 -0.101 0.000 0.787 40 K N -1.150 119.090 120.400 -0.266 0.000 2.487 40 K HA 0.166 4.486 4.320 0.000 0.000 0.192 40 K C 1.185 177.488 176.600 -0.494 0.000 1.027 40 K CA 0.052 56.105 56.287 -0.390 0.000 1.054 40 K CB -0.068 32.115 32.500 -0.527 0.000 0.824 40 K HN 0.107 nan 8.250 nan 0.000 0.510 41 G N -0.237 108.331 108.800 -0.387 0.000 2.348 41 G HA2 0.427 4.387 3.960 0.000 0.000 0.312 41 G HA3 0.427 4.387 3.960 0.000 0.000 0.312 41 G C 0.404 175.204 174.900 -0.166 0.000 1.126 41 G CA -0.425 44.495 45.100 -0.299 0.000 0.865 41 G HN 0.120 nan 8.290 nan 0.000 0.474 42 A N 2.838 125.594 122.820 -0.107 0.000 1.901 42 A HA 0.458 4.778 4.320 0.000 0.000 0.210 42 A C 1.270 178.781 177.584 -0.121 0.000 1.208 42 A CA 0.588 52.558 52.037 -0.111 0.000 0.644 42 A CB 0.262 19.189 19.000 -0.123 0.000 0.863 42 A HN 0.576 nan 8.150 nan 0.000 0.454 43 R N -2.015 118.430 120.500 -0.091 0.000 2.584 43 R HA 0.539 4.879 4.340 0.000 0.000 0.276 43 R C -1.847 174.502 176.300 0.081 0.000 1.046 43 R CA -0.304 55.766 56.100 -0.050 0.000 0.906 43 R CB 2.668 32.880 30.300 -0.146 0.000 1.215 43 R HN 0.116 nan 8.270 nan 0.000 0.449 44 V N 4.987 124.945 119.914 0.072 0.000 2.448 44 V HA 0.612 4.732 4.120 0.000 0.000 0.295 44 V C -1.039 175.175 176.094 0.200 0.000 1.025 44 V CA -0.186 62.147 62.300 0.055 0.000 0.859 44 V CB 1.206 32.977 31.823 -0.087 0.000 0.988 44 V HN 0.830 nan 8.190 nan 0.000 0.431 45 F N 3.147 123.079 119.950 -0.029 0.000 3.083 45 F HA 0.525 5.052 4.527 0.000 0.000 0.355 45 F C -0.130 175.674 175.800 0.006 0.000 1.194 45 F CA -0.930 57.059 58.000 -0.018 0.000 1.027 45 F CB -0.732 38.234 39.000 -0.057 0.000 1.386 45 F HN 0.402 nan 8.300 nan 0.000 0.513 46 N N 0.957 119.467 118.700 -0.317 0.000 2.272 46 N HA 0.680 5.420 4.740 0.000 0.000 0.305 46 N C -1.139 174.250 175.510 -0.202 0.000 1.103 46 N CA -0.694 52.255 53.050 -0.169 0.000 0.791 46 N CB 1.962 40.338 38.487 -0.185 0.000 1.356 46 N HN 0.186 nan 8.380 nan 0.000 0.486 47 S N -0.442 115.083 115.700 -0.292 0.000 2.511 47 S HA 0.542 5.012 4.470 0.000 0.000 0.233 47 S C -1.032 173.205 174.600 -0.605 0.000 1.104 47 S CA -0.959 56.790 58.200 -0.752 0.000 1.129 47 S CB 0.800 63.593 63.200 -0.678 0.000 1.159 47 S HN 0.658 nan 8.310 nan 0.000 0.451 48 A N 3.367 125.856 122.820 -0.552 0.000 2.527 48 A HA 0.660 4.980 4.320 0.000 0.000 0.313 48 A C -0.102 177.265 177.584 -0.362 0.000 1.410 48 A CA -0.516 51.358 52.037 -0.273 0.000 1.060 48 A CB -0.110 18.855 19.000 -0.058 0.000 1.137 48 A HN 0.904 nan 8.150 nan 0.000 0.542 49 V N 3.857 123.564 119.914 -0.345 0.000 2.483 49 V HA 0.603 4.723 4.120 0.000 0.000 0.295 49 V C 0.201 176.360 176.094 0.109 0.000 1.035 49 V CA -0.324 61.819 62.300 -0.262 0.000 0.896 49 V CB 1.438 32.872 31.823 -0.650 0.000 0.986 49 V HN 0.896 nan 8.190 nan 0.000 0.447 50 V N 2.757 122.801 119.914 0.217 0.000 3.040 50 V HA 0.778 4.898 4.120 0.000 0.000 0.312 50 V C -2.850 173.491 176.094 0.411 0.000 1.115 50 V CA -2.770 59.752 62.300 0.370 0.000 0.998 50 V CB 2.191 34.272 31.823 0.429 0.000 1.042 50 V HN 0.657 nan 8.190 nan 0.000 0.433 51 P HA 0.339 nan 4.420 nan 0.000 0.271 51 P C -1.616 175.812 177.300 0.213 0.000 1.218 51 P CA 0.306 63.509 63.100 0.173 0.000 0.780 51 P CB 0.220 32.009 31.700 0.147 0.000 0.901 52 Y N 2.380 122.609 120.300 -0.118 0.000 2.313 52 Y HA 0.263 4.813 4.550 0.000 0.000 0.320 52 Y C 0.077 175.935 175.900 -0.070 0.000 1.171 52 Y CA -0.582 57.497 58.100 -0.035 0.000 1.093 52 Y CB 0.849 39.232 38.460 -0.127 0.000 1.224 52 Y HN 0.443 nan 8.280 nan 0.000 0.421 53 N N 4.070 122.459 118.700 -0.519 0.000 2.758 53 N HA -0.164 4.576 4.740 0.000 0.000 0.248 53 N C 0.778 176.145 175.510 -0.239 0.000 1.076 53 N CA 2.217 55.002 53.050 -0.440 0.000 0.696 53 N CB -1.153 37.003 38.487 -0.553 0.000 0.979 53 N HN 1.752 nan 8.380 nan 0.000 0.550 54 G N -1.835 106.833 108.800 -0.218 0.000 2.184 54 G HA2 -0.322 3.638 3.960 0.000 0.000 0.264 54 G HA3 -0.322 3.638 3.960 0.000 0.000 0.264 54 G C 0.192 174.910 174.900 -0.304 0.000 0.975 54 G CA 1.021 45.998 45.100 -0.205 0.000 0.642 54 G HN 0.663 nan 8.290 nan 0.000 0.536 55 E N -1.799 118.171 120.200 -0.384 0.000 2.475 55 E HA 0.791 5.141 4.350 0.000 0.000 0.221 55 E C -0.967 175.128 176.600 -0.841 0.000 0.793 55 E CA -1.049 55.053 56.400 -0.495 0.000 0.922 55 E CB 0.951 30.545 29.700 -0.177 0.000 1.778 55 E HN 0.112 nan 8.360 nan 0.000 0.392 56 F N 0.715 120.653 119.950 -0.020 0.000 2.576 56 F HA 0.511 5.038 4.527 0.000 0.000 0.313 56 F C -0.335 175.483 175.800 0.029 0.000 1.078 56 F CA -1.000 57.021 58.000 0.036 0.000 0.921 56 F CB 1.835 40.868 39.000 0.055 0.000 1.232 56 F HN 0.170 nan 8.300 nan 0.000 0.459 57 V N -0.599 119.447 119.914 0.219 0.000 3.040 57 V HA 1.101 5.221 4.120 0.000 0.000 0.312 57 V C -0.598 175.492 176.094 -0.005 0.000 1.115 57 V CA -0.727 61.565 62.300 -0.013 0.000 0.998 57 V CB 1.545 33.089 31.823 -0.465 0.000 1.042 57 V HN 1.066 nan 8.190 nan 0.000 0.433 58 G N 0.339 109.016 108.800 -0.204 0.000 2.704 58 G HA2 0.626 4.586 3.960 0.000 0.000 0.293 58 G HA3 0.626 4.586 3.960 0.000 0.000 0.293 58 G C -1.796 172.882 174.900 -0.369 0.000 1.421 58 G CA -0.673 44.135 45.100 -0.486 0.000 0.870 58 G HN 1.111 nan 8.290 nan 0.000 0.492 59 V N 0.885 120.567 119.914 -0.387 0.000 2.384 59 V HA 0.564 4.684 4.120 0.000 0.000 0.287 59 V C -0.989 174.847 176.094 -0.430 0.000 1.020 59 V CA -0.488 61.739 62.300 -0.123 0.000 0.850 59 V CB 0.732 32.627 31.823 0.121 0.000 0.987 59 V HN 0.513 nan 8.190 nan 0.000 0.436 60 F N 3.463 123.361 119.950 -0.086 0.000 2.469 60 F HA 0.568 5.095 4.527 0.000 0.000 0.332 60 F C 0.509 176.261 175.800 -0.081 0.000 1.103 60 F CA -0.706 57.202 58.000 -0.152 0.000 0.979 60 F CB 1.531 40.398 39.000 -0.223 0.000 1.137 60 F HN 0.350 nan 8.300 nan 0.000 0.463 61 R N 4.759 125.246 120.500 -0.022 0.000 2.267 61 R HA 0.517 4.857 4.340 0.000 0.000 0.319 61 R C -1.328 174.889 176.300 -0.138 0.000 1.067 61 R CA -0.053 55.986 56.100 -0.102 0.000 0.936 61 R CB 0.145 30.245 30.300 -0.334 0.000 1.006 61 R HN 0.745 nan 8.270 nan 0.000 0.452 62 I N 4.187 124.778 120.570 0.035 0.000 2.410 62 I HA 0.174 4.344 4.170 0.000 0.000 0.286 62 I C -0.696 175.541 176.117 0.201 0.000 1.009 62 I CA -1.046 60.276 61.300 0.036 0.000 1.111 62 I CB 1.926 39.850 38.000 -0.127 0.000 1.262 62 I HN 0.515 nan 8.210 nan 0.000 0.443 63 D N 5.625 126.110 120.400 0.142 0.000 2.348 63 D HA 0.199 4.839 4.640 0.000 0.000 0.253 63 D C 0.324 176.768 176.300 0.239 0.000 1.161 63 D CA 0.305 54.399 54.000 0.157 0.000 0.876 63 D CB 0.602 41.411 40.800 0.014 0.000 1.160 63 D HN 0.395 nan 8.370 nan 0.000 0.459 64 H N 1.117 120.268 119.070 0.135 0.000 2.408 64 H HA 0.157 4.713 4.556 0.000 0.000 0.352 64 H C 0.861 176.192 175.328 0.006 0.000 1.607 64 H CA -0.543 55.540 56.048 0.059 0.000 1.445 64 H CB 1.105 30.918 29.762 0.085 0.000 1.664 64 H HN 0.200 nan 8.280 nan 0.000 0.605 65 K N 1.068 121.526 120.400 0.096 0.000 2.569 65 K HA -0.061 4.259 4.320 0.000 0.000 0.193 65 K C 0.376 177.008 176.600 0.054 0.000 1.026 65 K CA 0.257 56.560 56.287 0.026 0.000 1.093 65 K CB -0.033 32.457 32.500 -0.016 0.000 0.849 65 K HN 0.461 nan 8.250 nan 0.000 0.509 66 N N -0.648 118.116 118.700 0.107 0.000 2.204 66 N HA -0.004 4.736 4.740 0.000 0.000 0.219 66 N C -0.147 175.406 175.510 0.070 0.000 1.151 66 N CA -0.028 53.075 53.050 0.089 0.000 0.867 66 N CB 0.590 39.144 38.487 0.111 0.000 1.043 66 N HN -0.138 nan 8.380 nan 0.000 0.516 67 T N -0.737 113.846 114.554 0.048 0.000 6.974 67 T HA -0.231 4.119 4.350 0.000 0.000 0.287 67 T C 0.161 174.860 174.700 -0.001 0.000 2.146 67 T CA 0.745 62.835 62.100 -0.016 0.000 3.451 67 T CB -1.265 67.600 68.868 -0.004 0.000 1.630 67 T HN 0.476 nan 8.240 nan 0.000 1.173 68 R N 2.143 122.677 120.500 0.058 0.000 2.390 68 R HA 0.336 4.676 4.340 0.000 0.000 0.291 68 R C -2.441 173.834 176.300 -0.042 0.000 1.070 68 R CA -1.631 54.453 56.100 -0.027 0.000 1.014 68 R CB 0.563 30.869 30.300 0.009 0.000 1.007 68 R HN 0.210 nan 8.270 nan 0.000 0.466 69 P HA 0.227 nan 4.420 nan 0.000 0.290 69 P C -1.106 175.988 177.300 -0.344 0.000 1.276 69 P CA -0.060 62.969 63.100 -0.118 0.000 0.808 69 P CB 0.742 32.382 31.700 -0.100 0.000 0.966 70 F N 0.799 120.729 119.950 -0.033 0.000 2.603 70 F HA 0.449 4.976 4.527 0.000 0.000 0.317 70 F C 0.221 176.097 175.800 0.127 0.000 1.066 70 F CA -1.060 56.936 58.000 -0.006 0.000 0.941 70 F CB 1.509 40.436 39.000 -0.123 0.000 1.291 70 F HN 0.002 nan 8.300 nan 0.000 0.472 71 L N 2.939 124.312 121.223 0.249 0.000 2.264 71 L HA 0.432 4.772 4.340 0.000 0.000 0.289 71 L C -0.461 176.501 176.870 0.153 0.000 1.044 71 L CA -0.413 54.540 54.840 0.187 0.000 0.807 71 L CB 0.729 42.831 42.059 0.071 0.000 1.192 71 L HN 0.578 nan 8.230 nan 0.000 0.425 72 H N 2.536 121.679 119.070 0.121 0.000 2.569 72 H HA 0.296 4.852 4.556 0.000 0.000 0.357 72 H C -1.029 174.411 175.328 0.186 0.000 1.153 72 H CA -0.646 55.466 56.048 0.107 0.000 1.193 72 H CB 2.947 32.758 29.762 0.082 0.000 1.602 72 H HN 0.360 nan 8.280 nan 0.000 0.523 73 F N 1.206 121.209 119.950 0.087 0.000 2.384 73 F HA 0.458 4.985 4.527 0.000 0.000 0.338 73 F C 0.238 176.174 175.800 0.227 0.000 1.103 73 F CA -0.075 58.007 58.000 0.137 0.000 1.157 73 F CB 1.036 40.066 39.000 0.049 0.000 1.167 73 F HN 0.547 nan 8.300 nan 0.000 0.529 74 G N 4.996 113.495 108.800 -0.502 0.000 2.619 74 G HA2 0.680 4.640 3.960 0.000 0.000 0.296 74 G HA3 0.680 4.640 3.960 0.000 0.000 0.296 74 G C -1.761 172.962 174.900 -0.294 0.000 1.334 74 G CA -1.127 43.816 45.100 -0.262 0.000 0.934 74 G HN 0.707 nan 8.290 nan 0.000 0.476 75 R N -0.252 120.265 120.500 0.028 0.000 2.750 75 R HA 0.794 5.134 4.340 0.000 0.000 0.281 75 R C -1.069 175.127 176.300 -0.173 0.000 0.972 75 R CA -0.841 55.256 56.100 -0.006 0.000 0.912 75 R CB 2.435 32.724 30.300 -0.018 0.000 1.187 75 R HN 0.529 nan 8.270 nan 0.000 0.464 76 S N 0.267 115.684 115.700 -0.473 0.000 2.543 76 S HA 0.248 4.718 4.470 0.000 0.000 0.271 76 S C -0.027 174.409 174.600 -0.273 0.000 1.148 76 S CA -0.752 57.021 58.200 -0.711 0.000 0.914 76 S CB 1.595 63.672 63.200 -1.871 0.000 1.096 76 S HN 0.687 nan 8.310 nan 0.000 0.471 77 K N 1.260 121.557 120.400 -0.173 0.000 2.116 77 K HA -0.013 4.307 4.320 0.000 0.000 0.203 77 K C 0.571 177.237 176.600 0.110 0.000 1.052 77 K CA 1.647 57.913 56.287 -0.034 0.000 0.952 77 K CB 0.018 32.492 32.500 -0.043 0.000 0.729 77 K HN 0.733 nan 8.250 nan 0.000 0.446 78 D N -2.171 118.240 120.400 0.019 0.000 2.474 78 D HA 0.091 4.731 4.640 0.000 0.000 0.213 78 D C 1.030 177.217 176.300 -0.187 0.000 1.120 78 D CA 0.538 54.565 54.000 0.046 0.000 0.836 78 D CB 0.578 41.362 40.800 -0.027 0.000 1.019 78 D HN 0.168 nan 8.370 nan 0.000 0.507 79 G N 0.592 109.158 108.800 -0.391 0.000 2.179 79 G HA2 -0.324 3.636 3.960 0.000 0.000 0.260 79 G HA3 -0.324 3.636 3.960 0.000 0.000 0.260 79 G C 0.852 175.735 174.900 -0.029 0.000 0.977 79 G CA 0.651 45.484 45.100 -0.445 0.000 0.641 79 G HN 0.438 nan 8.290 nan 0.000 0.533 80 I N -0.116 120.344 120.570 -0.182 0.000 3.443 80 I HA 0.203 4.373 4.170 0.000 0.000 0.277 80 I C 0.720 176.856 176.117 0.032 0.000 1.169 80 I CA -0.052 61.266 61.300 0.031 0.000 1.419 80 I CB 0.088 38.076 38.000 -0.020 0.000 1.331 80 I HN 0.017 nan 8.210 nan 0.000 0.458 81 N N 1.108 119.706 118.700 -0.169 0.000 2.426 81 N HA 0.159 4.899 4.740 0.000 0.000 0.257 81 N C -1.634 173.688 175.510 -0.313 0.000 1.002 81 N CA -0.098 52.880 53.050 -0.121 0.000 0.942 81 N CB 0.886 39.325 38.487 -0.081 0.000 1.112 81 N HN 0.067 nan 8.380 nan 0.000 0.499 82 W N 0.893 122.157 121.300 -0.060 0.000 2.573 82 W HA 0.279 4.939 4.660 0.000 0.000 0.326 82 W C 0.153 176.577 176.519 -0.158 0.000 1.049 82 W CA -0.621 56.648 57.345 -0.126 0.000 1.220 82 W CB 1.240 30.556 29.460 -0.240 0.000 1.373 82 W HN 0.276 nan 8.180 nan 0.000 0.507 83 E N 3.151 123.392 120.200 0.068 0.000 2.092 83 E HA 0.415 4.765 4.350 0.000 0.000 0.271 83 E C -0.676 175.917 176.600 -0.012 0.000 0.919 83 E CA -0.224 56.182 56.400 0.009 0.000 0.760 83 E CB 0.699 30.398 29.700 -0.002 0.000 1.106 83 E HN 0.256 nan 8.360 nan 0.000 0.408 84 I N 3.107 123.623 120.570 -0.090 0.000 2.377 84 I HA 0.184 4.354 4.170 0.000 0.000 0.293 84 I C 0.417 176.519 176.117 -0.026 0.000 0.987 84 I CA -0.992 60.220 61.300 -0.146 0.000 1.185 84 I CB 1.287 39.064 38.000 -0.372 0.000 1.341 84 I HN 0.280 nan 8.210 nan 0.000 0.455 85 E N 7.503 127.749 120.200 0.076 0.000 2.414 85 E HA 0.014 4.364 4.350 0.000 0.000 0.263 85 E C -1.673 175.032 176.600 0.175 0.000 1.000 85 E CA -1.267 55.207 56.400 0.123 0.000 0.914 85 E CB 0.412 30.204 29.700 0.153 0.000 0.948 85 E HN 0.385 nan 8.360 nan 0.000 0.444 86 P HA -0.076 nan 4.420 nan 0.000 0.223 86 P C 0.069 177.462 177.300 0.154 0.000 1.151 86 P CA 1.235 64.375 63.100 0.068 0.000 0.787 86 P CB 0.599 32.296 31.700 -0.004 0.000 0.788 87 E N 0.776 121.013 120.200 0.062 0.000 2.221 87 E HA 0.151 4.501 4.350 0.000 0.000 0.268 87 E C 0.527 176.859 176.600 -0.446 0.000 0.933 87 E CA -0.720 55.612 56.400 -0.114 0.000 0.809 87 E CB 1.506 31.151 29.700 -0.092 0.000 1.190 87 E HN 0.238 nan 8.360 nan 0.000 0.406 88 E N 1.663 121.505 120.200 -0.597 0.000 2.404 88 E HA 0.096 4.446 4.350 0.000 0.000 0.261 88 E C 0.202 176.584 176.600 -0.364 0.000 1.074 88 E CA -0.259 55.771 56.400 -0.618 0.000 0.917 88 E CB 0.695 30.264 29.700 -0.219 0.000 0.965 88 E HN 0.379 nan 8.360 nan 0.000 0.433 89 I N 1.778 122.116 120.570 -0.388 0.000 2.775 89 I HA -0.144 4.026 4.170 0.000 0.000 0.290 89 I C 0.750 176.556 176.117 -0.519 0.000 1.203 89 I CA 0.482 61.404 61.300 -0.629 0.000 1.433 89 I CB 0.195 37.570 38.000 -1.042 0.000 1.354 89 I HN 0.230 nan 8.210 nan 0.000 0.579 90 Q N 5.653 125.143 119.800 -0.517 0.000 2.303 90 Q HA 0.286 4.626 4.340 0.000 0.000 0.257 90 Q C -1.324 174.466 176.000 -0.351 0.000 0.941 90 Q CA -0.262 55.377 55.803 -0.274 0.000 0.931 90 Q CB 1.358 30.010 28.738 -0.144 0.000 1.215 90 Q HN 0.410 nan 8.270 nan 0.000 0.437 91 W N 2.360 123.634 121.300 -0.044 0.000 2.551 91 W HA 0.575 5.235 4.660 0.000 0.000 0.330 91 W C 0.073 176.641 176.519 0.081 0.000 1.063 91 W CA -0.722 56.631 57.345 0.014 0.000 1.222 91 W CB 1.302 30.722 29.460 -0.067 0.000 1.349 91 W HN 0.305 nan 8.180 nan 0.000 0.536 92 V N -0.412 119.707 119.914 0.343 0.000 2.960 92 V HA 0.649 4.769 4.120 0.000 0.000 0.315 92 V C -0.277 176.027 176.094 0.349 0.000 1.087 92 V CA -1.082 61.388 62.300 0.283 0.000 0.982 92 V CB 1.464 33.380 31.823 0.156 0.000 1.039 92 V HN 0.601 nan 8.190 nan 0.000 0.437 93 D N 1.284 121.865 120.400 0.301 0.000 2.478 93 D HA 0.243 4.883 4.640 0.000 0.000 0.269 93 D C 1.330 177.718 176.300 0.148 0.000 1.232 93 D CA 0.155 54.317 54.000 0.271 0.000 1.059 93 D CB 1.011 41.850 40.800 0.064 0.000 1.104 93 D HN 0.853 nan 8.370 nan 0.000 0.566 94 V N -1.949 118.029 119.914 0.106 0.000 2.720 94 V HA -0.160 3.960 4.120 0.000 0.000 0.256 94 V C 0.997 177.113 176.094 0.036 0.000 1.082 94 V CA 1.379 63.718 62.300 0.064 0.000 1.101 94 V CB -0.898 30.953 31.823 0.047 0.000 0.693 94 V HN 0.437 nan 8.190 nan 0.000 0.479 95 N N 1.077 119.791 118.700 0.024 0.000 2.398 95 N HA 0.186 4.926 4.740 0.000 0.000 0.188 95 N C 1.628 177.149 175.510 0.019 0.000 1.122 95 N CA 1.063 54.119 53.050 0.010 0.000 0.866 95 N CB 0.777 39.258 38.487 -0.010 0.000 0.970 95 N HN 0.827 nan 8.380 nan 0.000 0.462 96 G N 0.611 109.436 108.800 0.040 0.000 2.157 96 G HA2 -0.228 3.732 3.960 0.000 0.000 0.248 96 G HA3 -0.228 3.732 3.960 0.000 0.000 0.248 96 G C -0.166 174.764 174.900 0.051 0.000 0.979 96 G CA -0.143 44.984 45.100 0.045 0.000 0.650 96 G HN 0.213 nan 8.290 nan 0.000 0.529 97 E N 1.051 121.279 120.200 0.047 0.000 2.343 97 E HA 0.398 4.748 4.350 0.000 0.000 0.269 97 E C -2.267 174.394 176.600 0.101 0.000 1.047 97 E CA -2.204 54.224 56.400 0.046 0.000 0.874 97 E CB 0.565 30.269 29.700 0.006 0.000 1.033 97 E HN 0.131 nan 8.360 nan 0.000 0.409 98 P HA -0.052 nan 4.420 nan 0.000 0.264 98 P C -0.376 177.078 177.300 0.256 0.000 1.183 98 P CA 0.427 63.624 63.100 0.161 0.000 0.763 98 P CB 0.119 31.887 31.700 0.113 0.000 0.807 99 F N 3.021 123.033 119.950 0.104 0.000 2.566 99 F HA 0.297 4.824 4.527 0.000 0.000 0.352 99 F C -0.360 175.497 175.800 0.096 0.000 1.534 99 F CA -1.011 57.039 58.000 0.085 0.000 1.097 99 F CB 0.048 39.102 39.000 0.089 0.000 1.488 99 F HN 0.137 nan 8.300 nan 0.000 0.562 100 Q N 4.079 124.007 119.800 0.214 0.000 2.288 100 Q HA 0.402 4.742 4.340 0.000 0.000 0.258 100 Q C -2.326 173.640 176.000 -0.057 0.000 0.957 100 Q CA -1.765 54.095 55.803 0.096 0.000 0.919 100 Q CB 0.887 29.700 28.738 0.125 0.000 1.185 100 Q HN 0.201 nan 8.270 nan 0.000 0.408 101 P HA 0.075 nan 4.420 nan 0.000 0.271 101 P C -0.052 177.134 177.300 -0.191 0.000 1.216 101 P CA -0.026 62.916 63.100 -0.264 0.000 0.776 101 P CB 1.264 32.750 31.700 -0.357 0.000 0.881 102 S N 1.381 116.945 115.700 -0.227 0.000 2.365 102 S HA -0.104 4.366 4.470 0.000 0.000 0.225 102 S C 0.672 175.175 174.600 -0.161 0.000 1.039 102 S CA 1.530 59.620 58.200 -0.182 0.000 1.033 102 S CB -0.646 62.400 63.200 -0.256 0.000 0.887 102 S HN 0.733 nan 8.310 nan 0.000 0.447 103 Y N -2.058 118.127 120.300 -0.191 0.000 2.625 103 Y HA 0.797 5.347 4.550 0.000 0.000 0.338 103 Y C -0.961 174.828 175.900 -0.185 0.000 1.123 103 Y CA -1.932 56.005 58.100 -0.271 0.000 1.046 103 Y CB 0.831 39.187 38.460 -0.172 0.000 1.299 103 Y HN -0.015 nan 8.280 nan 0.000 0.464 104 A N 1.852 124.764 122.820 0.152 0.000 2.540 104 A HA 0.794 5.114 4.320 0.000 0.000 0.297 104 A C -2.036 175.665 177.584 0.195 0.000 1.056 104 A CA -0.580 51.514 52.037 0.095 0.000 0.700 104 A CB 0.952 19.780 19.000 -0.286 0.000 1.280 104 A HN 1.501 nan 8.150 nan 0.000 0.398 105 Y N -1.147 119.223 120.300 0.117 0.000 2.840 105 Y HA 0.727 5.277 4.550 0.000 0.000 0.324 105 Y C 0.025 175.967 175.900 0.071 0.000 1.378 105 Y CA -0.406 57.704 58.100 0.016 0.000 1.077 105 Y CB 0.605 39.026 38.460 -0.065 0.000 1.361 105 Y HN 0.777 nan 8.280 nan 0.000 0.459 106 D N 0.249 120.790 120.400 0.235 0.000 2.739 106 D HA -0.103 4.537 4.640 0.000 0.000 0.240 106 D C -2.751 173.650 176.300 0.168 0.000 1.114 106 D CA 0.368 54.487 54.000 0.197 0.000 0.695 106 D CB -0.652 40.277 40.800 0.214 0.000 1.078 106 D HN 0.493 nan 8.370 nan 0.000 0.434 107 P HA 0.277 nan 4.420 nan 0.000 0.275 107 P C -0.393 176.999 177.300 0.152 0.000 1.228 107 P CA 0.002 63.202 63.100 0.167 0.000 0.786 107 P CB 0.732 32.495 31.700 0.106 0.000 0.927 108 R N 1.127 121.743 120.500 0.193 0.000 2.673 108 R HA 0.631 4.971 4.340 0.000 0.000 0.281 108 R C -1.255 175.200 176.300 0.259 0.000 0.991 108 R CA -1.032 55.188 56.100 0.199 0.000 0.896 108 R CB 1.977 32.394 30.300 0.194 0.000 1.201 108 R HN 0.236 nan 8.270 nan 0.000 0.457 109 V N 1.930 122.022 119.914 0.296 0.000 2.531 109 V HA 0.551 4.671 4.120 0.000 0.000 0.301 109 V C -0.687 175.636 176.094 0.382 0.000 1.034 109 V CA -0.848 61.667 62.300 0.359 0.000 0.865 109 V CB 2.151 34.197 31.823 0.373 0.000 0.995 109 V HN 0.528 nan 8.190 nan 0.000 0.424 110 V N 4.849 124.941 119.914 0.296 0.000 2.777 110 V HA 0.526 4.646 4.120 0.000 0.000 0.306 110 V C -0.569 175.600 176.094 0.126 0.000 1.112 110 V CA -0.751 61.568 62.300 0.032 0.000 0.917 110 V CB 2.066 33.701 31.823 -0.313 0.000 1.018 110 V HN 0.911 nan 8.190 nan 0.000 0.426 111 K N 6.192 126.612 120.400 0.034 0.000 2.312 111 K HA 0.582 4.902 4.320 0.000 0.000 0.287 111 K C -1.032 175.556 176.600 -0.020 0.000 1.062 111 K CA -0.342 55.879 56.287 -0.110 0.000 0.934 111 K CB 0.651 32.997 32.500 -0.256 0.000 1.027 111 K HN 0.685 nan 8.250 nan 0.000 0.478 112 I N 4.902 125.528 120.570 0.093 0.000 2.410 112 I HA 0.113 4.283 4.170 0.000 0.000 0.286 112 I C 0.268 176.472 176.117 0.145 0.000 1.009 112 I CA -0.465 60.929 61.300 0.156 0.000 1.111 112 I CB 1.534 39.672 38.000 0.230 0.000 1.262 112 I HN 0.931 nan 8.210 nan 0.000 0.443 113 E N 3.226 123.480 120.200 0.089 0.000 3.211 113 E HA -0.326 4.024 4.350 0.000 0.000 0.393 113 E C 0.163 176.766 176.600 0.006 0.000 1.515 113 E CA 1.993 58.431 56.400 0.064 0.000 1.385 113 E CB -0.545 29.213 29.700 0.097 0.000 1.616 113 E HN 0.950 nan 8.360 nan 0.000 0.489 114 D N 0.530 120.935 120.400 0.007 0.000 2.363 114 D HA 0.108 4.748 4.640 0.000 0.000 0.214 114 D C -0.105 176.127 176.300 -0.114 0.000 1.093 114 D CA 0.393 54.370 54.000 -0.038 0.000 0.837 114 D CB 0.397 41.199 40.800 0.004 0.000 0.948 114 D HN 0.116 nan 8.370 nan 0.000 0.507 115 T N 0.129 114.597 114.554 -0.144 0.000 2.861 115 T HA 0.324 4.674 4.350 0.000 0.000 0.287 115 T C -1.037 173.460 174.700 -0.338 0.000 1.003 115 T CA -0.568 61.384 62.100 -0.248 0.000 0.977 115 T CB 1.199 69.898 68.868 -0.281 0.000 0.996 115 T HN -0.096 nan 8.240 nan 0.000 0.448 116 Y N 1.969 122.122 120.300 -0.245 0.000 2.425 116 Y HA 0.392 4.942 4.550 0.000 0.000 0.347 116 Y C -0.111 175.639 175.900 -0.249 0.000 0.976 116 Y CA -0.773 57.241 58.100 -0.142 0.000 1.190 116 Y CB 0.157 38.477 38.460 -0.234 0.000 1.136 116 Y HN 0.559 nan 8.280 nan 0.000 0.517 117 Y N 3.675 124.058 120.300 0.138 0.000 2.308 117 Y HA 0.472 5.022 4.550 0.000 0.000 0.329 117 Y C 0.026 176.055 175.900 0.216 0.000 1.111 117 Y CA -0.692 57.492 58.100 0.139 0.000 1.179 117 Y CB 0.767 39.272 38.460 0.074 0.000 1.201 117 Y HN 0.387 nan 8.280 nan 0.000 0.483 118 I N 3.384 124.187 120.570 0.388 0.000 2.418 118 I HA 0.322 4.492 4.170 0.000 0.000 0.287 118 I C -0.346 175.984 176.117 0.355 0.000 1.008 118 I CA -0.640 60.912 61.300 0.419 0.000 1.104 118 I CB 1.633 39.980 38.000 0.579 0.000 1.264 118 I HN 0.604 nan 8.210 nan 0.000 0.438 119 T N 2.955 117.660 114.554 0.252 0.000 2.943 119 T HA 0.855 5.205 4.350 0.000 0.000 0.284 119 T C -0.528 174.270 174.700 0.163 0.000 1.015 119 T CA -0.603 61.530 62.100 0.056 0.000 1.042 119 T CB 1.765 70.626 68.868 -0.013 0.000 1.055 119 T HN 0.447 nan 8.240 nan 0.000 0.500 120 F N -1.901 117.989 119.950 -0.100 0.000 2.773 120 F HA 0.664 5.191 4.527 0.000 0.000 0.314 120 F C -1.036 174.627 175.800 -0.228 0.000 1.160 120 F CA -1.916 55.999 58.000 -0.141 0.000 0.920 120 F CB 0.525 39.428 39.000 -0.162 0.000 1.323 120 F HN 0.855 nan 8.300 nan 0.000 0.457 121 C N 1.609 120.805 119.300 -0.173 0.000 2.319 121 C HA 0.860 5.320 4.460 0.000 0.000 0.335 121 C C -0.102 174.712 174.990 -0.294 0.000 1.274 121 C CA 0.463 59.245 59.018 -0.393 0.000 1.806 121 C CB 0.154 27.481 27.740 -0.689 0.000 2.329 121 C HN 1.061 nan 8.230 nan 0.000 0.524 122 T N 2.657 117.059 114.554 -0.254 0.000 2.816 122 T HA 0.374 4.724 4.350 0.000 0.000 0.299 122 T C -1.508 172.911 174.700 -0.468 0.000 1.230 122 T CA -0.320 61.568 62.100 -0.352 0.000 1.007 122 T CB 1.597 70.335 68.868 -0.217 0.000 1.289 122 T HN 0.804 nan 8.240 nan 0.000 0.508 123 D N 0.896 120.769 120.400 -0.878 0.000 2.256 123 D HA 0.451 5.091 4.640 0.000 0.000 0.250 123 D C -0.951 175.164 176.300 -0.308 0.000 1.093 123 D CA -0.011 53.680 54.000 -0.515 0.000 0.882 123 D CB 0.880 41.341 40.800 -0.565 0.000 1.185 123 D HN 0.402 nan 8.370 nan 0.000 0.437 124 D N 2.176 122.465 120.400 -0.185 0.000 2.586 124 D HA 0.131 4.771 4.640 0.000 0.000 0.254 124 D C -1.016 175.280 176.300 -0.006 0.000 1.248 124 D CA -0.495 53.440 54.000 -0.108 0.000 0.843 124 D CB -0.596 40.159 40.800 -0.075 0.000 1.332 124 D HN 0.625 nan 8.370 nan 0.000 0.523 125 H N 0.556 119.581 119.070 -0.074 0.000 2.692 125 H HA 0.015 4.571 4.556 0.000 0.000 0.316 125 H C 0.579 175.875 175.328 -0.052 0.000 1.176 125 H CA 1.681 57.708 56.048 -0.036 0.000 1.142 125 H CB -1.060 28.675 29.762 -0.045 0.000 1.475 125 H HN 0.744 nan 8.280 nan 0.000 0.423 126 G N -2.050 106.782 108.800 0.053 0.000 2.335 126 G HA2 0.120 4.080 3.960 0.000 0.000 0.592 126 G HA3 0.120 4.080 3.960 0.000 0.000 0.592 126 G C -3.092 171.836 174.900 0.047 0.000 1.442 126 G CA -0.891 44.280 45.100 0.119 0.000 0.976 126 G HN 0.147 nan 8.290 nan 0.000 0.652 127 P HA 0.404 nan 4.420 nan 0.000 0.264 127 P C 0.087 177.379 177.300 -0.013 0.000 1.193 127 P CA 0.546 63.730 63.100 0.140 0.000 0.763 127 P CB 1.526 33.361 31.700 0.225 0.000 0.810 128 T N 2.176 116.673 114.554 -0.095 0.000 2.754 128 T HA 0.531 4.881 4.350 0.000 0.000 0.296 128 T C -0.954 173.629 174.700 -0.196 0.000 1.205 128 T CA -0.732 61.289 62.100 -0.131 0.000 1.009 128 T CB 0.715 69.501 68.868 -0.137 0.000 1.368 128 T HN 0.109 nan 8.240 nan 0.000 0.509 129 I N 2.429 122.893 120.570 -0.177 0.000 2.297 129 I HA 0.450 4.620 4.170 0.000 0.000 0.291 129 I C 1.148 176.980 176.117 -0.476 0.000 1.033 129 I CA -0.472 60.657 61.300 -0.285 0.000 1.253 129 I CB 0.960 38.883 38.000 -0.128 0.000 1.396 129 I HN 0.669 nan 8.210 nan 0.000 0.476 130 G N 5.517 113.774 108.800 -0.906 0.000 2.476 130 G HA2 0.559 4.519 3.960 0.000 0.000 0.269 130 G HA3 0.559 4.519 3.960 0.000 0.000 0.269 130 G C -0.701 173.464 174.900 -1.226 0.000 1.195 130 G CA -0.258 44.046 45.100 -1.326 0.000 0.843 130 G HN 0.367 nan 8.290 nan 0.000 0.545 131 V N 0.760 120.264 119.914 -0.684 0.000 2.577 131 V HA 0.830 4.950 4.120 0.000 0.000 0.303 131 V C 0.559 176.631 176.094 -0.037 0.000 1.042 131 V CA -0.121 62.032 62.300 -0.245 0.000 0.872 131 V CB 1.345 33.119 31.823 -0.081 0.000 0.998 131 V HN 1.157 nan 8.190 nan 0.000 0.423 135 K N 0.795 120.966 120.400 -0.381 0.000 2.354 135 K HA 0.150 4.470 4.320 0.000 0.000 0.194 135 K C 0.298 176.818 176.600 -0.133 0.000 1.045 135 K CA 0.856 57.040 56.287 -0.170 0.000 1.026 135 K CB 0.375 32.814 32.500 -0.101 0.000 0.866 135 K HN 0.683 nan 8.250 nan 0.000 0.530 136 D N -1.835 118.344 120.400 -0.368 0.000 2.516 136 D HA -0.006 4.634 4.640 0.000 0.000 0.241 136 D C 0.033 176.120 176.300 -0.355 0.000 1.246 136 D CA -0.479 53.403 54.000 -0.196 0.000 0.808 136 D CB -0.364 40.386 40.800 -0.083 0.000 1.147 136 D HN -0.015 nan 8.370 nan 0.000 0.527 137 F N 0.514 120.005 119.950 -0.765 0.000 3.084 137 F HA -0.276 4.251 4.527 0.000 0.000 0.286 137 F C 1.385 176.644 175.800 -0.903 0.000 0.855 137 F CA 0.945 58.322 58.000 -1.038 0.000 1.091 137 F CB -1.828 36.642 39.000 -0.882 0.000 1.177 137 F HN 0.109 nan 8.300 nan 0.000 0.542 138 K N -1.573 118.456 120.400 -0.619 0.000 2.353 138 K HA 0.210 4.530 4.320 0.000 0.000 0.206 138 K C 0.679 177.113 176.600 -0.277 0.000 1.191 138 K CA 0.897 57.003 56.287 -0.302 0.000 0.897 138 K CB 0.510 32.901 32.500 -0.181 0.000 1.283 138 K HN 0.024 nan 8.250 nan 0.000 0.477 139 T N 1.707 116.002 114.554 -0.432 0.000 2.771 139 T HA 0.433 4.783 4.350 0.000 0.000 0.281 139 T C -1.061 173.322 174.700 -0.528 0.000 0.982 139 T CA -0.364 61.559 62.100 -0.296 0.000 0.978 139 T CB 0.430 69.179 68.868 -0.198 0.000 0.930 139 T HN -0.105 nan 8.240 nan 0.000 0.447 140 F N 2.553 122.297 119.950 -0.342 0.000 2.402 140 F HA 0.498 5.025 4.527 0.000 0.000 0.355 140 F C 0.019 175.772 175.800 -0.079 0.000 1.123 140 F CA -1.011 56.730 58.000 -0.433 0.000 1.021 140 F CB 1.240 39.561 39.000 -1.131 0.000 1.160 140 F HN 0.177 nan 8.300 nan 0.000 0.451 141 V N 4.530 124.575 119.914 0.218 0.000 2.398 141 V HA 0.451 4.571 4.120 0.000 0.000 0.286 141 V C -0.009 176.361 176.094 0.460 0.000 1.026 141 V CA -0.885 61.590 62.300 0.291 0.000 0.868 141 V CB 1.595 33.491 31.823 0.121 0.000 0.982 141 V HN 0.667 nan 8.190 nan 0.000 0.443 142 R N 4.862 125.645 120.500 0.472 0.000 2.346 142 R HA 0.650 4.990 4.340 0.000 0.000 0.311 142 R C -0.956 175.505 176.300 0.269 0.000 0.983 142 R CA -0.551 55.705 56.100 0.260 0.000 0.880 142 R CB 0.891 31.155 30.300 -0.061 0.000 1.100 142 R HN 0.678 nan 8.270 nan 0.000 0.453 143 L N 4.882 126.201 121.223 0.161 0.000 2.416 143 L HA 0.529 4.869 4.340 0.000 0.000 0.263 143 L C -1.908 175.076 176.870 0.191 0.000 1.065 143 L CA -2.573 52.372 54.840 0.174 0.000 0.798 143 L CB 1.141 43.266 42.059 0.110 0.000 1.267 143 L HN 0.527 nan 8.230 nan 0.000 0.467 144 P HA 0.013 nan 4.420 nan 0.000 0.267 144 P C -1.077 176.226 177.300 0.005 0.000 1.200 144 P CA -0.226 62.957 63.100 0.139 0.000 0.772 144 P CB 0.208 31.929 31.700 0.034 0.000 0.855 145 N N 1.022 119.693 118.700 -0.048 0.000 2.395 145 N HA 0.009 4.749 4.740 0.000 0.000 0.246 145 N C 1.319 176.736 175.510 -0.156 0.000 1.246 145 N CA 0.192 53.145 53.050 -0.163 0.000 0.879 145 N CB 0.144 38.531 38.487 -0.167 0.000 1.098 145 N HN 0.389 nan 8.380 nan 0.000 0.444 146 A N 1.633 124.288 122.820 -0.275 0.000 1.968 146 A HA -0.012 4.308 4.320 0.000 0.000 0.217 146 A C -0.190 176.956 177.584 -0.729 0.000 1.169 146 A CA 1.208 52.919 52.037 -0.542 0.000 0.638 146 A CB -0.149 18.191 19.000 -1.101 0.000 0.812 146 A HN 0.656 nan 8.150 nan 0.000 0.446 147 Y N -2.033 118.162 120.300 -0.175 0.000 2.581 147 Y HA 0.458 5.008 4.550 0.000 0.000 0.345 147 Y C 0.252 176.068 175.900 -0.141 0.000 1.036 147 Y CA -1.363 56.649 58.100 -0.146 0.000 1.042 147 Y CB 1.406 39.747 38.460 -0.199 0.000 1.289 147 Y HN 0.117 nan 8.280 nan 0.000 0.471 148 V N 0.367 120.303 119.914 0.037 0.000 3.139 148 V HA 0.307 4.427 4.120 0.000 0.000 0.307 148 V C -2.281 173.732 176.094 -0.136 0.000 1.095 148 V CA -1.618 60.645 62.300 -0.063 0.000 1.160 148 V CB -0.088 31.693 31.823 -0.071 0.000 1.003 148 V HN 0.589 nan 8.190 nan 0.000 0.489 149 P HA 0.207 nan 4.420 nan 0.000 0.271 149 P C -1.063 175.953 177.300 -0.474 0.000 1.244 149 P CA 0.082 62.860 63.100 -0.536 0.000 0.793 149 P CB 0.191 31.252 31.700 -1.066 0.000 0.984 150 F N 0.651 120.587 119.950 -0.025 0.000 2.426 150 F HA 0.481 5.008 4.527 0.000 0.000 0.348 150 F C 0.841 176.604 175.800 -0.062 0.000 1.124 150 F CA -0.228 57.761 58.000 -0.017 0.000 1.008 150 F CB 1.063 40.071 39.000 0.014 0.000 1.139 150 F HN 0.183 nan 8.300 nan 0.000 0.452 151 N N 3.041 121.757 118.700 0.027 0.000 2.484 151 N HA 0.604 5.344 4.740 0.000 0.000 0.269 151 N C -1.223 174.257 175.510 -0.049 0.000 1.237 151 N CA -0.738 52.262 53.050 -0.083 0.000 0.838 151 N CB 2.833 41.151 38.487 -0.281 0.000 1.593 151 N HN 0.807 nan 8.380 nan 0.000 0.485 152 R N -0.074 120.404 120.500 -0.036 0.000 2.902 152 R HA 0.472 4.812 4.340 0.000 0.000 0.264 152 R C -0.728 175.600 176.300 0.047 0.000 1.059 152 R CA -0.694 55.416 56.100 0.016 0.000 0.935 152 R CB 0.320 30.683 30.300 0.104 0.000 1.325 152 R HN 0.545 nan 8.270 nan 0.000 0.438 153 N N -1.016 117.762 118.700 0.130 0.000 2.725 153 N HA -0.177 4.563 4.740 0.000 0.000 0.251 153 N C -0.535 175.014 175.510 0.064 0.000 1.031 153 N CA 0.672 53.823 53.050 0.167 0.000 0.720 153 N CB -0.894 37.738 38.487 0.241 0.000 0.930 153 N HN 0.744 nan 8.380 nan 0.000 0.543 154 G N 0.125 108.932 108.800 0.013 0.000 2.355 154 G HA2 0.506 4.466 3.960 0.000 0.000 0.276 154 G HA3 0.506 4.466 3.960 0.000 0.000 0.276 154 G C -0.375 174.530 174.900 0.009 0.000 1.198 154 G CA -0.202 44.882 45.100 -0.026 0.000 0.876 154 G HN 0.222 nan 8.290 nan 0.000 0.478 155 V N 4.083 124.006 119.914 0.015 0.000 2.932 155 V HA 0.600 4.720 4.120 0.000 0.000 0.307 155 V C -0.722 175.397 176.094 0.042 0.000 1.147 155 V CA -0.927 61.401 62.300 0.048 0.000 0.951 155 V CB 1.977 33.843 31.823 0.072 0.000 1.031 155 V HN 0.655 nan 8.190 nan 0.000 0.426 156 L N 5.217 126.483 121.223 0.072 0.000 2.357 156 L HA 0.548 4.888 4.340 0.000 0.000 0.273 156 L C -0.525 176.395 176.870 0.084 0.000 1.080 156 L CA -0.322 54.585 54.840 0.112 0.000 0.803 156 L CB 1.244 43.356 42.059 0.088 0.000 1.174 156 L HN 0.548 nan 8.230 nan 0.000 0.443 157 F N 2.985 122.901 119.950 -0.055 0.000 2.518 157 F HA 0.155 4.682 4.527 0.000 0.000 0.359 157 F C -1.092 174.680 175.800 -0.047 0.000 1.118 157 F CA -1.336 56.575 58.000 -0.147 0.000 1.287 157 F CB 0.222 38.978 39.000 -0.407 0.000 1.132 157 F HN 0.387 nan 8.300 nan 0.000 0.587 158 P HA -0.031 nan 4.420 nan 0.000 0.242 158 P C -0.716 176.692 177.300 0.180 0.000 1.197 158 P CA 0.664 63.806 63.100 0.069 0.000 0.765 158 P CB 0.093 31.843 31.700 0.082 0.000 0.936 159 R N -2.224 118.422 120.500 0.244 0.000 2.716 159 R HA 0.492 4.832 4.340 0.000 0.000 0.271 159 R C -0.964 175.398 176.300 0.103 0.000 1.028 159 R CA -1.147 55.058 56.100 0.176 0.000 0.883 159 R CB 0.831 31.248 30.300 0.195 0.000 1.250 159 R HN -0.356 nan 8.270 nan 0.000 0.465 160 K N 0.972 121.355 120.400 -0.028 0.000 2.436 160 K HA 0.206 4.526 4.320 0.000 0.000 0.275 160 K C -0.396 176.165 176.600 -0.064 0.000 0.999 160 K CA 0.265 56.457 56.287 -0.158 0.000 0.980 160 K CB 0.439 32.756 32.500 -0.304 0.000 0.919 160 K HN 0.352 nan 8.250 nan 0.000 0.484 161 I N 3.268 123.773 120.570 -0.107 0.000 2.389 161 I HA 0.087 4.257 4.170 0.000 0.000 0.288 161 I C -0.150 175.911 176.117 -0.093 0.000 0.999 161 I CA -0.659 60.602 61.300 -0.066 0.000 1.129 161 I CB 1.441 39.368 38.000 -0.122 0.000 1.288 161 I HN 0.689 nan 8.210 nan 0.000 0.444 162 N N 5.124 123.786 118.700 -0.063 0.000 2.727 162 N HA -0.207 4.533 4.740 0.000 0.000 0.249 162 N C 0.951 176.402 175.510 -0.099 0.000 1.048 162 N CA 1.214 54.223 53.050 -0.068 0.000 0.714 162 N CB -0.843 37.610 38.487 -0.058 0.000 0.959 162 N HN 1.197 nan 8.380 nan 0.000 0.544 163 G N -1.638 107.087 108.800 -0.125 0.000 2.162 163 G HA2 -0.343 3.617 3.960 0.000 0.000 0.260 163 G HA3 -0.343 3.617 3.960 0.000 0.000 0.260 163 G C -0.041 174.712 174.900 -0.244 0.000 0.976 163 G CA 0.914 45.913 45.100 -0.168 0.000 0.655 163 G HN 0.392 nan 8.290 nan 0.000 0.533 164 K N -0.273 119.981 120.400 -0.244 0.000 2.259 164 K HA 0.529 4.849 4.320 0.000 0.000 0.252 164 K C -0.279 176.143 176.600 -0.297 0.000 0.936 164 K CA -0.978 55.153 56.287 -0.260 0.000 0.810 164 K CB 1.206 33.618 32.500 -0.145 0.000 1.143 164 K HN 0.139 nan 8.250 nan 0.000 0.427 165 Y N 0.454 120.686 120.300 -0.113 0.000 2.411 165 Y HA 0.157 4.707 4.550 0.000 0.000 0.333 165 Y C 0.957 176.913 175.900 0.094 0.000 1.186 165 Y CA -0.137 57.938 58.100 -0.041 0.000 1.381 165 Y CB 0.476 38.886 38.460 -0.083 0.000 1.273 165 Y HN 0.122 nan 8.280 nan 0.000 0.546 169 N N -0.127 118.569 118.700 -0.007 0.000 2.972 169 N HA 0.748 5.488 4.740 0.000 0.000 0.262 169 N C -1.353 174.124 175.510 -0.054 0.000 1.478 169 N CA -1.114 51.868 53.050 -0.113 0.000 0.841 169 N CB 1.748 40.000 38.487 -0.391 0.000 1.512 169 N HN 0.410 nan 8.380 nan 0.000 0.548 170 R N 0.201 120.643 120.500 -0.097 0.000 2.985 170 R HA 0.407 4.747 4.340 0.000 0.000 0.259 170 R C -3.076 173.211 176.300 -0.022 0.000 1.815 170 R CA -1.647 54.458 56.100 0.008 0.000 1.278 170 R CB 0.711 31.041 30.300 0.050 0.000 1.403 170 R HN 0.611 nan 8.270 nan 0.000 0.534 171 P HA 0.059 nan 4.420 nan 0.000 0.262 171 P C -0.532 176.842 177.300 0.123 0.000 1.182 171 P CA 0.671 63.734 63.100 -0.062 0.000 0.761 171 P CB 0.825 32.420 31.700 -0.175 0.000 0.795 172 S N 1.209 117.000 115.700 0.152 0.000 2.911 172 S HA 0.599 5.069 4.470 0.000 0.000 0.319 172 S C -0.640 174.074 174.600 0.189 0.000 1.154 172 S CA -0.616 57.663 58.200 0.133 0.000 0.857 172 S CB 0.953 64.183 63.200 0.051 0.000 1.279 172 S HN 0.556 nan 8.310 nan 0.000 0.593 173 D N -0.317 120.060 120.400 -0.038 0.000 2.650 173 D HA 0.364 5.004 4.640 0.000 0.000 0.255 173 D C 0.457 176.522 176.300 -0.391 0.000 1.135 173 D CA -0.606 53.281 54.000 -0.188 0.000 1.099 173 D CB -0.062 40.695 40.800 -0.072 0.000 1.273 173 D HN 0.336 nan 8.370 nan 0.000 0.628 174 N N -1.621 116.662 118.700 -0.694 0.000 2.354 174 N HA 0.103 4.843 4.740 0.000 0.000 0.179 174 N C 0.875 176.276 175.510 -0.181 0.000 1.021 174 N CA 1.194 53.966 53.050 -0.463 0.000 0.887 174 N CB -0.016 38.182 38.487 -0.481 0.000 0.974 174 N HN 0.513 nan 8.380 nan 0.000 0.437 175 G N -1.578 107.095 108.800 -0.212 0.000 3.019 175 G HA2 0.137 4.097 3.960 0.000 0.000 0.152 175 G HA3 0.137 4.097 3.960 0.000 0.000 0.152 175 G C -0.772 173.960 174.900 -0.279 0.000 1.320 175 G CA -0.436 44.513 45.100 -0.251 0.000 1.013 175 G HN 0.353 nan 8.290 nan 0.000 0.593 176 H N 1.486 120.535 119.070 -0.035 0.000 3.092 176 H HA 0.206 4.762 4.556 0.000 0.000 0.263 176 H C 0.215 175.479 175.328 -0.106 0.000 1.611 176 H CA 0.003 56.032 56.048 -0.032 0.000 1.457 176 H CB -1.170 28.637 29.762 0.074 0.000 1.731 176 H HN 0.169 nan 8.280 nan 0.000 0.532 177 T N 5.265 119.725 114.554 -0.158 0.000 2.750 177 T HA -0.021 4.329 4.350 0.000 0.000 0.277 177 T C -1.628 172.825 174.700 -0.412 0.000 0.996 177 T CA -0.652 61.181 62.100 -0.444 0.000 1.195 177 T CB 0.581 69.104 68.868 -0.574 0.000 0.963 177 T HN 0.428 nan 8.240 nan 0.000 0.516 178 P HA 0.294 nan 4.420 nan 0.000 0.236 178 P C -0.612 176.718 177.300 0.051 0.000 1.749 178 P CA -0.232 62.840 63.100 -0.048 0.000 0.994 178 P CB -0.591 31.186 31.700 0.129 0.000 1.599 179 F N -4.062 115.901 119.950 0.022 0.000 2.900 179 F HA 0.762 5.289 4.527 0.000 0.000 0.321 179 F C -0.941 174.876 175.800 0.027 0.000 1.160 179 F CA -1.223 56.790 58.000 0.021 0.000 0.890 179 F CB 0.367 39.383 39.000 0.027 0.000 1.334 179 F HN 0.021 nan 8.300 nan 0.000 0.459 180 G N 1.128 110.127 108.800 0.333 0.000 2.046 180 G HA2 0.420 4.380 3.960 0.000 0.000 0.245 180 G HA3 0.420 4.380 3.960 0.000 0.000 0.245 180 G C -2.638 172.367 174.900 0.174 0.000 1.723 180 G CA -0.980 44.265 45.100 0.242 0.000 0.909 180 G HN 0.737 nan 8.290 nan 0.000 0.737 181 D N 1.104 121.647 120.400 0.238 0.000 2.299 181 D HA 0.564 5.204 4.640 0.000 0.000 0.243 181 D C 0.309 176.668 176.300 0.098 0.000 0.982 181 D CA -0.409 53.678 54.000 0.146 0.000 0.924 181 D CB 2.308 43.297 40.800 0.315 0.000 1.238 181 D HN 0.368 nan 8.370 nan 0.000 0.484 182 I N 1.385 121.858 120.570 -0.162 0.000 2.342 182 I HA 0.232 4.402 4.170 0.000 0.000 0.291 182 I C -0.268 175.707 176.117 -0.237 0.000 1.010 182 I CA -0.309 60.907 61.300 -0.141 0.000 1.308 182 I CB 0.363 38.217 38.000 -0.244 0.000 1.400 182 I HN 0.054 nan 8.210 nan 0.000 0.488 183 F N 6.170 126.035 119.950 -0.142 0.000 2.572 183 F HA 0.654 5.181 4.527 0.000 0.000 0.342 183 F C -0.161 175.622 175.800 -0.029 0.000 1.064 183 F CA -0.763 57.190 58.000 -0.077 0.000 1.008 183 F CB 1.605 40.590 39.000 -0.024 0.000 1.303 183 F HN 0.164 nan 8.300 nan 0.000 0.492 184 L N -1.031 120.338 121.223 0.244 0.000 2.350 184 L HA 0.925 5.265 4.340 0.000 0.000 0.260 184 L C -0.839 176.215 176.870 0.307 0.000 1.015 184 L CA -0.864 54.105 54.840 0.215 0.000 0.821 184 L CB 1.755 43.892 42.059 0.131 0.000 1.370 184 L HN 0.384 nan 8.230 nan 0.000 0.416 185 S N -0.470 115.424 115.700 0.323 0.000 2.627 185 S HA 0.811 5.281 4.470 0.000 0.000 0.283 185 S C -1.229 173.641 174.600 0.451 0.000 1.127 185 S CA -0.800 57.664 58.200 0.441 0.000 0.863 185 S CB 1.894 65.509 63.200 0.693 0.000 1.121 185 S HN 0.860 nan 8.310 nan 0.000 0.479 186 E N -0.501 119.925 120.200 0.377 0.000 2.312 186 E HA 0.786 5.136 4.350 0.000 0.000 0.267 186 E C -1.165 175.462 176.600 0.044 0.000 0.894 186 E CA -0.887 55.664 56.400 0.253 0.000 0.773 186 E CB 1.979 31.705 29.700 0.043 0.000 1.241 186 E HN 0.353 nan 8.360 nan 0.000 0.432 187 S N 1.079 116.618 115.700 -0.268 0.000 2.540 187 S HA 0.394 4.864 4.470 0.000 0.000 0.275 187 S C -2.248 172.193 174.600 -0.264 0.000 1.123 187 S CA -1.579 56.255 58.200 -0.610 0.000 0.907 187 S CB 1.693 63.857 63.200 -1.726 0.000 1.081 187 S HN 0.548 nan 8.310 nan 0.000 0.476 188 P HA 0.137 nan 4.420 nan 0.000 0.227 188 P C -0.239 177.073 177.300 0.019 0.000 1.161 188 P CA 0.867 63.903 63.100 -0.107 0.000 0.788 188 P CB -0.157 31.480 31.700 -0.106 0.000 0.822 192 H N 0.465 119.260 119.070 -0.459 0.000 2.519 192 H HA 0.399 4.955 4.556 0.000 0.000 0.316 192 H C -1.557 173.434 175.328 -0.561 0.000 1.065 192 H CA -0.055 55.795 56.048 -0.331 0.000 1.264 192 H CB 0.542 30.184 29.762 -0.201 0.000 1.413 192 H HN 0.049 nan 8.280 nan 0.000 0.465 193 W N 2.306 123.605 121.300 -0.002 0.000 2.573 193 W HA 0.627 5.287 4.660 0.000 0.000 0.326 193 W C 0.340 176.848 176.519 -0.017 0.000 1.049 193 W CA -0.560 56.772 57.345 -0.021 0.000 1.220 193 W CB 1.997 31.391 29.460 -0.110 0.000 1.373 193 W HN 0.792 nan 8.180 nan 0.000 0.507 194 G N 1.024 109.825 108.800 0.002 0.000 2.606 194 G HA2 0.254 4.214 3.960 0.000 0.000 0.300 194 G HA3 0.254 4.214 3.960 0.000 0.000 0.300 194 G C -0.359 174.260 174.900 -0.469 0.000 1.360 194 G CA -0.944 43.938 45.100 -0.364 0.000 0.783 194 G HN 0.418 nan 8.290 nan 0.000 0.484 195 N N 0.671 119.145 118.700 -0.377 0.000 2.714 195 N HA -0.136 4.604 4.740 0.000 0.000 0.253 195 N C -0.235 175.224 175.510 -0.084 0.000 1.024 195 N CA 0.739 53.691 53.050 -0.164 0.000 0.726 195 N CB -0.862 37.578 38.487 -0.079 0.000 0.908 195 N HN 0.598 nan 8.380 nan 0.000 0.542 196 H N 0.694 119.867 119.070 0.171 0.000 2.707 196 H HA 0.345 4.901 4.556 0.000 0.000 0.359 196 H C 0.856 176.333 175.328 0.247 0.000 1.113 196 H CA 0.372 56.558 56.048 0.229 0.000 1.422 196 H CB 1.007 30.904 29.762 0.226 0.000 1.443 196 H HN 0.177 nan 8.280 nan 0.000 0.591 197 R N 1.208 121.954 120.500 0.409 0.000 2.564 197 R HA 0.129 4.469 4.340 0.000 0.000 0.284 197 R C -0.889 175.499 176.300 0.146 0.000 1.031 197 R CA -0.871 55.390 56.100 0.270 0.000 0.904 197 R CB 2.046 32.422 30.300 0.127 0.000 1.199 197 R HN 0.434 nan 8.270 nan 0.000 0.443 198 F N 3.287 123.045 119.950 -0.321 0.000 2.608 198 F HA -0.006 4.521 4.527 0.000 0.000 0.380 198 F C 0.370 175.916 175.800 -0.424 0.000 1.083 198 F CA 0.449 57.894 58.000 -0.925 0.000 1.266 198 F CB 0.672 39.227 39.000 -0.740 0.000 1.076 198 F HN 0.255 nan 8.300 nan 0.000 0.574 199 V N 5.345 124.598 119.914 -1.102 0.000 2.840 199 V HA 0.229 4.349 4.120 0.000 0.000 0.234 199 V C -0.450 175.038 176.094 -1.009 0.000 1.159 199 V CA 0.017 61.886 62.300 -0.718 0.000 1.194 199 V CB 0.124 31.713 31.823 -0.390 0.000 0.971 199 V HN 0.628 nan 8.190 nan 0.000 0.494 200 L N -0.101 120.364 121.223 -1.264 0.000 2.482 200 L HA 0.832 5.172 4.340 0.000 0.000 0.263 200 L C -0.337 176.089 176.870 -0.741 0.000 0.957 200 L CA 0.189 54.544 54.840 -0.808 0.000 0.836 200 L CB 1.609 43.331 42.059 -0.561 0.000 1.324 200 L HN 0.209 nan 8.230 nan 0.000 0.406 201 G N 2.457 111.119 108.800 -0.230 0.000 2.600 201 G HA2 0.582 4.543 3.960 0.000 0.000 0.303 201 G HA3 0.582 4.543 3.960 0.000 0.000 0.303 201 G C -1.122 173.771 174.900 -0.012 0.000 1.253 201 G CA -1.033 44.107 45.100 0.068 0.000 0.974 201 G HN 0.832 nan 8.290 nan 0.000 0.483 202 R N -0.714 119.795 120.500 0.014 0.000 2.698 202 R HA 0.333 4.673 4.340 0.000 0.000 0.266 202 R C 0.108 176.400 176.300 -0.014 0.000 1.026 202 R CA 0.001 56.082 56.100 -0.030 0.000 1.102 202 R CB 0.485 30.785 30.300 -0.001 0.000 0.978 202 R HN 0.300 nan 8.270 nan 0.000 0.436 203 S N 0.564 116.233 115.700 -0.052 0.000 2.586 203 S HA 0.075 4.545 4.470 0.000 0.000 0.274 203 S C 0.842 175.472 174.600 0.049 0.000 1.281 203 S CA -0.479 57.725 58.200 0.006 0.000 1.035 203 S CB 1.678 64.872 63.200 -0.010 0.000 0.962 203 S HN 0.704 nan 8.310 nan 0.000 0.512 204 S N 2.426 118.189 115.700 0.104 0.000 2.421 204 S HA 0.024 4.494 4.470 0.000 0.000 0.224 204 S C 1.350 176.093 174.600 0.238 0.000 1.035 204 S CA 0.400 58.677 58.200 0.129 0.000 0.953 204 S CB -0.452 62.817 63.200 0.115 0.000 0.810 204 S HN 0.829 nan 8.310 nan 0.000 0.497 205 Y N 2.449 122.830 120.300 0.135 0.000 2.231 205 Y HA 0.293 4.843 4.550 0.000 0.000 0.294 205 Y C 0.227 176.261 175.900 0.225 0.000 1.120 205 Y CA 0.788 58.988 58.100 0.166 0.000 1.141 205 Y CB 0.015 38.519 38.460 0.073 0.000 1.022 205 Y HN 0.180 nan 8.280 nan 0.000 0.523 206 N N 0.789 119.631 118.700 0.236 0.000 2.402 206 N HA -0.065 4.675 4.740 0.000 0.000 0.252 206 N C -0.006 175.642 175.510 0.230 0.000 1.118 206 N CA -0.097 53.067 53.050 0.190 0.000 0.945 206 N CB 0.244 38.831 38.487 0.166 0.000 1.147 206 N HN 0.415 nan 8.380 nan 0.000 0.495 207 W N 1.934 123.247 121.300 0.021 0.000 2.374 207 W HA -0.060 4.600 4.660 0.000 0.000 0.288 207 W C 2.095 178.685 176.519 0.118 0.000 1.218 207 W CA -0.132 57.239 57.345 0.042 0.000 1.245 207 W CB -0.681 28.811 29.460 0.054 0.000 1.126 207 W HN 0.702 nan 8.180 nan 0.000 0.545 208 W N 2.342 123.849 121.300 0.344 0.000 2.387 208 W HA -0.138 4.522 4.660 0.000 0.000 0.272 208 W C 0.279 176.935 176.519 0.228 0.000 1.224 208 W CA 1.624 59.147 57.345 0.297 0.000 1.210 208 W CB -1.129 28.574 29.460 0.405 0.000 1.125 208 W HN 0.231 nan 8.180 nan 0.000 0.572 209 E N 0.972 120.857 120.200 -0.525 0.000 2.995 209 E HA 0.036 4.386 4.350 0.000 0.000 0.203 209 E C 0.763 177.208 176.600 -0.259 0.000 0.980 209 E CA -0.188 55.855 56.400 -0.595 0.000 1.172 209 E CB -0.811 28.157 29.700 -1.219 0.000 1.088 209 E HN 0.109 nan 8.360 nan 0.000 0.463 210 N N 0.608 119.241 118.700 -0.111 0.000 2.280 210 N HA -0.011 4.729 4.740 0.000 0.000 0.192 210 N C 1.206 176.692 175.510 -0.040 0.000 1.109 210 N CA -0.046 52.967 53.050 -0.062 0.000 0.855 210 N CB 0.348 38.801 38.487 -0.056 0.000 0.974 210 N HN 0.336 nan 8.380 nan 0.000 0.482 211 L N -0.035 121.171 121.223 -0.028 0.000 2.265 211 L HA 0.326 4.666 4.340 0.000 0.000 0.195 211 L C 0.201 177.074 176.870 0.004 0.000 1.083 211 L CA 0.919 55.766 54.840 0.011 0.000 0.798 211 L CB -0.013 42.082 42.059 0.060 0.000 0.989 211 L HN 0.274 nan 8.230 nan 0.000 0.472 212 K N -0.552 119.820 120.400 -0.047 0.000 2.607 212 K HA 0.475 4.795 4.320 0.000 0.000 0.287 212 K C -1.272 175.287 176.600 -0.069 0.000 0.996 212 K CA -0.739 55.526 56.287 -0.038 0.000 0.876 212 K CB 1.721 34.185 32.500 -0.059 0.000 1.496 212 K HN 0.208 nan 8.250 nan 0.000 0.415 213 I N -2.945 117.579 120.570 -0.076 0.000 3.239 213 I HA 0.904 5.075 4.170 0.000 0.000 0.314 213 I C -0.687 175.270 176.117 -0.266 0.000 1.126 213 I CA -1.160 60.046 61.300 -0.157 0.000 0.973 213 I CB 2.482 40.412 38.000 -0.117 0.000 1.252 213 I HN 0.824 nan 8.210 nan 0.000 0.463 214 G N 1.058 109.520 108.800 -0.563 0.000 2.702 214 G HA2 0.636 4.596 3.960 0.000 0.000 0.296 214 G HA3 0.636 4.596 3.960 0.000 0.000 0.296 214 G C -1.286 173.449 174.900 -0.275 0.000 1.463 214 G CA -0.340 44.531 45.100 -0.382 0.000 0.890 214 G HN 1.005 nan 8.290 nan 0.000 0.534 215 A N 0.014 122.808 122.820 -0.044 0.000 2.425 215 A HA 0.754 5.074 4.320 0.000 0.000 0.242 215 A C 1.195 178.812 177.584 0.054 0.000 1.077 215 A CA 1.035 53.084 52.037 0.021 0.000 0.781 215 A CB 0.659 19.660 19.000 0.003 0.000 1.020 215 A HN 1.812 nan 8.150 nan 0.000 0.494 216 G N 0.408 109.222 108.800 0.024 0.000 3.110 216 G HA2 0.539 4.499 3.960 0.000 0.000 0.207 216 G HA3 0.539 4.499 3.960 0.000 0.000 0.207 216 G C -2.583 172.306 174.900 -0.019 0.000 1.841 216 G CA -0.717 44.355 45.100 -0.046 0.000 0.751 216 G HN 0.562 nan 8.290 nan 0.000 0.771 217 P HA 0.162 nan 4.420 nan 0.000 0.269 217 P C -0.770 176.499 177.300 -0.052 0.000 1.217 217 P CA -0.201 62.849 63.100 -0.082 0.000 0.783 217 P CB 0.059 31.657 31.700 -0.171 0.000 0.898 218 Y N 1.597 121.914 120.300 0.028 0.000 2.578 218 Y HA 0.308 4.858 4.550 0.000 0.000 0.339 218 Y C -2.256 173.623 175.900 -0.035 0.000 1.231 218 Y CA -3.225 54.859 58.100 -0.027 0.000 1.461 218 Y CB -1.449 37.031 38.460 0.034 0.000 1.323 218 Y HN 0.275 nan 8.280 nan 0.000 0.590 219 P HA 0.155 nan 4.420 nan 0.000 0.267 219 P C -0.680 176.883 177.300 0.439 0.000 1.205 219 P CA 0.254 63.382 63.100 0.046 0.000 0.765 219 P CB 0.761 32.192 31.700 -0.448 0.000 0.828 220 I N 2.193 122.987 120.570 0.375 0.000 2.331 220 I HA 0.180 4.350 4.170 0.000 0.000 0.292 220 I C 1.152 177.497 176.117 0.380 0.000 0.998 220 I CA -0.562 60.970 61.300 0.387 0.000 1.267 220 I CB 0.774 38.890 38.000 0.193 0.000 1.386 220 I HN 0.325 nan 8.210 nan 0.000 0.476 221 E N 5.711 126.078 120.200 0.279 0.000 2.257 221 E HA 0.192 4.542 4.350 0.000 0.000 0.278 221 E C -0.432 176.232 176.600 0.108 0.000 1.049 221 E CA -0.179 56.109 56.400 -0.187 0.000 0.876 221 E CB 0.696 30.140 29.700 -0.427 0.000 1.035 221 E HN 0.703 nan 8.360 nan 0.000 0.419 222 T N 0.120 114.696 114.554 0.037 0.000 2.888 222 T HA 0.226 4.576 4.350 0.000 0.000 0.288 222 T C 0.988 175.773 174.700 0.141 0.000 1.063 222 T CA -0.234 61.958 62.100 0.154 0.000 1.010 222 T CB 1.357 70.289 68.868 0.107 0.000 1.214 222 T HN 0.310 nan 8.240 nan 0.000 0.533 223 S N -0.291 115.512 115.700 0.173 0.000 2.507 223 S HA -0.022 4.448 4.470 0.000 0.000 0.235 223 S C 1.014 175.663 174.600 0.081 0.000 0.988 223 S CA 0.280 58.564 58.200 0.141 0.000 0.944 223 S CB -0.412 62.864 63.200 0.126 0.000 0.762 223 S HN 0.726 nan 8.310 nan 0.000 0.526 224 E N 1.279 121.526 120.200 0.079 0.000 2.474 224 E HA 0.393 4.743 4.350 0.000 0.000 0.195 224 E C 1.108 177.779 176.600 0.120 0.000 1.039 224 E CA 0.464 56.920 56.400 0.093 0.000 0.881 224 E CB 0.314 30.060 29.700 0.076 0.000 0.970 224 E HN 0.636 nan 8.360 nan 0.000 0.486 225 G N 0.689 109.524 108.800 0.058 0.000 2.353 225 G HA2 -0.125 3.835 3.960 0.000 0.000 0.615 225 G HA3 -0.125 3.835 3.960 0.000 0.000 0.615 225 G C -1.653 173.266 174.900 0.032 0.000 1.280 225 G CA -0.933 44.199 45.100 0.053 0.000 1.000 225 G HN 0.098 nan 8.290 nan 0.000 0.516 226 W N -0.227 121.196 121.300 0.206 0.000 2.356 226 W HA 0.528 5.188 4.660 0.000 0.000 0.311 226 W C 0.600 177.225 176.519 0.178 0.000 1.328 226 W CA -0.362 57.112 57.345 0.215 0.000 1.251 226 W CB 1.078 30.716 29.460 0.297 0.000 1.280 226 W HN 0.450 nan 8.180 nan 0.000 0.524 227 L N 6.567 128.010 121.223 0.367 0.000 2.295 227 L HA 0.360 4.700 4.340 0.000 0.000 0.288 227 L C -0.781 176.233 176.870 0.240 0.000 1.079 227 L CA -0.558 54.445 54.840 0.273 0.000 0.830 227 L CB -0.142 42.042 42.059 0.208 0.000 1.200 227 L HN 0.358 nan 8.230 nan 0.000 0.438 228 L N 6.887 128.253 121.223 0.239 0.000 2.276 228 L HA 0.531 4.871 4.340 0.000 0.000 0.286 228 L C -0.572 176.458 176.870 0.266 0.000 1.024 228 L CA 0.022 54.974 54.840 0.188 0.000 0.826 228 L CB 0.734 42.882 42.059 0.149 0.000 1.211 228 L HN 0.515 nan 8.230 nan 0.000 0.422 229 I N 6.565 127.236 120.570 0.168 0.000 2.371 229 I HA 0.292 4.462 4.170 0.000 0.000 0.290 229 I C -0.759 175.454 176.117 0.160 0.000 1.028 229 I CA -0.430 60.957 61.300 0.144 0.000 1.345 229 I CB 0.502 38.507 38.000 0.007 0.000 1.407 229 I HN 0.643 nan 8.210 nan 0.000 0.501 230 Y N 5.180 125.552 120.300 0.120 0.000 2.553 230 Y HA 0.519 5.069 4.550 0.000 0.000 0.347 230 Y C -0.479 175.532 175.900 0.185 0.000 1.019 230 Y CA -1.272 56.859 58.100 0.052 0.000 1.032 230 Y CB 0.875 39.334 38.460 -0.001 0.000 1.284 230 Y HN 0.553 nan 8.280 nan 0.000 0.466 231 H N 0.788 119.957 119.070 0.165 0.000 2.505 231 H HA 0.794 5.350 4.556 0.000 0.000 0.351 231 H C -0.783 174.745 175.328 0.334 0.000 1.151 231 H CA -0.562 55.618 56.048 0.221 0.000 1.339 231 H CB 1.759 31.587 29.762 0.109 0.000 1.483 231 H HN 1.083 nan 8.280 nan 0.000 0.558 232 G N 0.530 109.616 108.800 0.476 0.000 2.591 232 G HA2 0.483 4.443 3.960 0.000 0.000 0.306 232 G HA3 0.483 4.443 3.960 0.000 0.000 0.306 232 G C -1.415 173.604 174.900 0.198 0.000 1.334 232 G CA -0.638 44.569 45.100 0.178 0.000 0.981 232 G HN 0.583 nan 8.290 nan 0.000 0.491 233 V N 0.218 120.122 119.914 -0.016 0.000 2.735 233 V HA 0.801 4.922 4.120 0.000 0.000 0.310 233 V C 0.036 176.138 176.094 0.012 0.000 1.061 233 V CA -0.725 61.514 62.300 -0.103 0.000 0.913 233 V CB 1.938 33.487 31.823 -0.458 0.000 1.005 233 V HN 0.823 nan 8.190 nan 0.000 0.428 234 T N 3.251 117.871 114.554 0.111 0.000 2.907 234 T HA 0.694 5.044 4.350 0.000 0.000 0.292 234 T C -1.501 173.296 174.700 0.161 0.000 1.043 234 T CA -0.426 61.748 62.100 0.124 0.000 1.003 234 T CB 1.433 70.405 68.868 0.173 0.000 1.084 234 T HN 0.538 nan 8.240 nan 0.000 0.483 235 L N 4.717 125.989 121.223 0.082 0.000 2.280 235 L HA 0.651 4.991 4.340 0.000 0.000 0.287 235 L C 0.543 177.370 176.870 -0.072 0.000 1.023 235 L CA -0.053 54.776 54.840 -0.019 0.000 0.819 235 L CB 1.037 43.060 42.059 -0.060 0.000 1.212 235 L HN 0.880 nan 8.230 nan 0.000 0.420 236 T N 0.227 114.735 114.554 -0.076 0.000 2.880 236 T HA 0.216 4.566 4.350 0.000 0.000 0.279 236 T C 1.585 176.226 174.700 -0.098 0.000 0.990 236 T CA -0.039 62.027 62.100 -0.057 0.000 0.938 236 T CB 0.678 69.538 68.868 -0.013 0.000 1.206 236 T HN 0.849 nan 8.240 nan 0.000 0.573 237 C N -0.072 119.186 119.300 -0.069 0.000 2.437 237 C HA 0.180 4.641 4.460 0.000 0.000 0.283 237 C C 1.626 176.561 174.990 -0.092 0.000 1.424 237 C CA 0.083 59.054 59.018 -0.078 0.000 1.782 237 C CB -1.782 25.927 27.740 -0.051 0.000 1.833 237 C HN 0.768 nan 8.230 nan 0.000 0.532 238 N N 1.123 119.771 118.700 -0.086 0.000 2.203 238 N HA 0.441 5.181 4.740 0.000 0.000 0.207 238 N C 0.667 176.104 175.510 -0.122 0.000 1.130 238 N CA 1.159 54.155 53.050 -0.090 0.000 0.861 238 N CB 1.010 39.463 38.487 -0.057 0.000 1.005 238 N HN 0.865 nan 8.380 nan 0.000 0.507 239 G N -0.561 108.132 108.800 -0.179 0.000 2.340 239 G HA2 -0.013 3.947 3.960 0.000 0.000 0.282 239 G HA3 -0.013 3.947 3.960 0.000 0.000 0.282 239 G C -1.795 172.948 174.900 -0.263 0.000 1.312 239 G CA -1.001 43.933 45.100 -0.277 0.000 0.942 239 G HN -0.041 nan 8.290 nan 0.000 0.495 240 Y N -0.872 119.448 120.300 0.033 0.000 2.301 240 Y HA 0.553 5.103 4.550 0.000 0.000 0.328 240 Y C 0.860 176.843 175.900 0.140 0.000 1.242 240 Y CA -0.462 57.685 58.100 0.078 0.000 1.323 240 Y CB 1.703 40.249 38.460 0.143 0.000 1.266 240 Y HN 0.326 nan 8.280 nan 0.000 0.527 241 V N 3.596 123.695 119.914 0.308 0.000 2.443 241 V HA 0.258 4.378 4.120 0.000 0.000 0.293 241 V C -1.234 175.046 176.094 0.310 0.000 1.021 241 V CA -1.176 61.292 62.300 0.281 0.000 0.848 241 V CB 0.712 32.645 31.823 0.183 0.000 0.998 241 V HN 0.507 nan 8.190 nan 0.000 0.424 242 Y N 2.592 123.016 120.300 0.207 0.000 2.326 242 Y HA 0.621 5.171 4.550 0.000 0.000 0.337 242 Y C 0.875 176.903 175.900 0.214 0.000 1.023 242 Y CA 0.086 58.344 58.100 0.263 0.000 1.143 242 Y CB 1.865 40.492 38.460 0.278 0.000 1.183 242 Y HN 0.644 nan 8.280 nan 0.000 0.485 243 S N 3.472 119.405 115.700 0.388 0.000 2.751 243 S HA 0.770 5.240 4.470 0.000 0.000 0.310 243 S C -1.257 173.539 174.600 0.327 0.000 1.128 243 S CA -0.786 57.496 58.200 0.137 0.000 0.931 243 S CB 1.459 64.609 63.200 -0.083 0.000 1.177 243 S HN 0.454 nan 8.310 nan 0.000 0.530 244 F N -1.460 118.467 119.950 -0.038 0.000 2.599 244 F HA 0.966 5.493 4.527 0.000 0.000 0.311 244 F C 0.043 175.722 175.800 -0.203 0.000 1.076 244 F CA -0.712 57.271 58.000 -0.029 0.000 0.937 244 F CB 0.984 39.949 39.000 -0.058 0.000 1.282 244 F HN 0.745 nan 8.300 nan 0.000 0.460 245 G N 0.142 108.923 108.800 -0.032 0.000 3.183 245 G HA2 0.894 4.854 3.960 0.000 0.000 0.247 245 G HA3 0.894 4.854 3.960 0.000 0.000 0.247 245 G C -1.907 172.936 174.900 -0.095 0.000 1.211 245 G CA -0.631 44.422 45.100 -0.080 0.000 0.835 245 G HN 1.446 nan 8.290 nan 0.000 0.604 246 A N -2.045 120.861 122.820 0.144 0.000 2.605 246 A HA 0.943 5.263 4.320 0.000 0.000 0.294 246 A C -0.740 177.179 177.584 0.558 0.000 1.062 246 A CA 0.282 52.545 52.037 0.376 0.000 0.682 246 A CB 1.142 20.318 19.000 0.293 0.000 1.278 246 A HN 2.282 nan 8.150 nan 0.000 0.410 247 A N 0.388 123.504 122.820 0.493 0.000 2.527 247 A HA 0.865 5.185 4.320 0.000 0.000 0.293 247 A C -1.474 176.292 177.584 0.305 0.000 1.117 247 A CA -0.508 51.746 52.037 0.361 0.000 0.723 247 A CB 1.133 20.272 19.000 0.232 0.000 1.313 247 A HN 1.039 nan 8.150 nan 0.000 0.411 248 L N 1.090 122.495 121.223 0.303 0.000 2.333 248 L HA 0.564 4.904 4.340 0.000 0.000 0.280 248 L C -0.977 176.064 176.870 0.285 0.000 1.004 248 L CA -0.307 54.721 54.840 0.314 0.000 0.820 248 L CB 1.516 43.790 42.059 0.359 0.000 1.247 248 L HN 0.599 nan 8.230 nan 0.000 0.416 249 L N 1.394 122.816 121.223 0.332 0.000 2.334 249 L HA 0.458 4.798 4.340 0.000 0.000 0.273 249 L C -0.270 176.824 176.870 0.372 0.000 1.013 249 L CA -0.882 54.150 54.840 0.321 0.000 0.816 249 L CB 1.841 44.120 42.059 0.366 0.000 1.278 249 L HN 0.482 nan 8.230 nan 0.000 0.431 250 D N 0.777 121.337 120.400 0.265 0.000 2.488 250 D HA 0.042 4.682 4.640 0.000 0.000 0.238 250 D C 0.965 177.474 176.300 0.349 0.000 1.138 250 D CA 0.162 54.297 54.000 0.225 0.000 0.873 250 D CB 0.972 41.853 40.800 0.136 0.000 1.183 250 D HN 0.402 nan 8.370 nan 0.000 0.458 251 L N 2.691 124.043 121.223 0.215 0.000 2.046 251 L HA -0.126 4.214 4.340 0.000 0.000 0.208 251 L C 1.557 178.626 176.870 0.332 0.000 1.077 251 L CA 1.069 56.021 54.840 0.186 0.000 0.747 251 L CB -0.237 41.774 42.059 -0.080 0.000 0.896 251 L HN 0.566 nan 8.230 nan 0.000 0.432 252 D N -1.218 119.283 120.400 0.169 0.000 2.213 252 D HA -0.067 4.573 4.640 0.000 0.000 0.205 252 D C 0.468 176.815 176.300 0.078 0.000 0.961 252 D CA 0.941 55.004 54.000 0.106 0.000 0.853 252 D CB 0.164 40.997 40.800 0.055 0.000 0.967 252 D HN 0.146 nan 8.370 nan 0.000 0.496 253 D N -0.383 120.070 120.400 0.089 0.000 2.378 253 D HA 0.170 4.810 4.640 0.000 0.000 0.265 253 D C -2.166 174.173 176.300 0.064 0.000 1.229 253 D CA -2.094 51.931 54.000 0.041 0.000 0.914 253 D CB 1.698 42.515 40.800 0.030 0.000 1.140 253 D HN -0.200 nan 8.370 nan 0.000 0.516 254 P HA -0.077 nan 4.420 nan 0.000 0.231 254 P C 1.153 178.478 177.300 0.041 0.000 1.158 254 P CA 0.670 63.805 63.100 0.058 0.000 0.763 254 P CB 0.150 31.702 31.700 -0.246 0.000 0.805 255 S N -1.760 113.939 115.700 -0.002 0.000 2.522 255 S HA -0.035 4.435 4.470 0.000 0.000 0.227 255 S C 0.970 175.568 174.600 -0.003 0.000 0.986 255 S CA 0.034 58.224 58.200 -0.018 0.000 0.929 255 S CB -0.618 62.576 63.200 -0.009 0.000 0.769 255 S HN 0.077 nan 8.310 nan 0.000 0.529 256 K N 2.076 122.493 120.400 0.028 0.000 2.262 256 K HA 0.381 4.701 4.320 0.000 0.000 0.282 256 K C -1.213 175.410 176.600 0.037 0.000 1.066 256 K CA -0.462 55.842 56.287 0.029 0.000 0.901 256 K CB 1.012 33.532 32.500 0.033 0.000 1.089 256 K HN 0.054 nan 8.250 nan 0.000 0.476 257 V N 7.232 127.151 119.914 0.008 0.000 2.432 257 V HA 0.074 4.194 4.120 0.000 0.000 0.271 257 V C 1.269 177.344 176.094 -0.032 0.000 1.046 257 V CA -0.239 62.066 62.300 0.009 0.000 0.945 257 V CB 1.123 32.934 31.823 -0.020 0.000 0.992 257 V HN 0.851 nan 8.190 nan 0.000 0.471 258 L N 4.470 125.683 121.223 -0.017 0.000 2.168 258 L HA 0.228 4.569 4.340 0.000 0.000 0.203 258 L C -0.151 176.386 176.870 -0.555 0.000 1.078 258 L CA 1.050 55.752 54.840 -0.230 0.000 0.780 258 L CB 0.026 42.068 42.059 -0.030 0.000 0.939 258 L HN 0.516 nan 8.230 nan 0.000 0.451 259 Y N -1.452 118.897 120.300 0.082 0.000 2.571 259 Y HA 0.594 5.144 4.550 0.000 0.000 0.341 259 Y C -0.500 175.464 175.900 0.107 0.000 1.076 259 Y CA -1.147 57.001 58.100 0.080 0.000 1.029 259 Y CB 1.710 40.222 38.460 0.086 0.000 1.308 259 Y HN -0.166 nan 8.280 nan 0.000 0.461 260 R N 1.278 121.939 120.500 0.269 0.000 2.523 260 R HA 0.425 4.765 4.340 0.000 0.000 0.278 260 R C -1.527 174.912 176.300 0.233 0.000 1.150 260 R CA -0.405 55.850 56.100 0.258 0.000 0.987 260 R CB 1.779 32.185 30.300 0.178 0.000 1.232 260 R HN 0.733 nan 8.270 nan 0.000 0.424 261 S N 2.714 118.580 115.700 0.277 0.000 2.510 261 S HA 0.077 4.547 4.470 0.000 0.000 0.279 261 S C 1.411 176.133 174.600 0.204 0.000 1.284 261 S CA -0.366 57.923 58.200 0.148 0.000 1.059 261 S CB 0.727 64.028 63.200 0.168 0.000 0.901 261 S HN 0.729 nan 8.310 nan 0.000 0.491 262 R N 3.428 123.920 120.500 -0.014 0.000 2.189 262 R HA -0.008 4.332 4.340 0.000 0.000 0.223 262 R C -0.461 175.891 176.300 0.086 0.000 1.092 262 R CA 0.848 56.947 56.100 -0.000 0.000 0.989 262 R CB -0.309 29.838 30.300 -0.255 0.000 0.876 262 R HN 0.576 nan 8.270 nan 0.000 0.457 263 Y N 1.212 121.549 120.300 0.063 0.000 2.387 263 Y HA 0.237 4.787 4.550 0.000 0.000 0.330 263 Y C 0.009 175.681 175.900 -0.379 0.000 1.133 263 Y CA -2.446 55.497 58.100 -0.261 0.000 1.152 263 Y CB 0.463 38.759 38.460 -0.274 0.000 1.215 263 Y HN -0.037 nan 8.280 nan 0.000 0.466 264 Y N -0.258 119.589 120.300 -0.755 0.000 2.426 264 Y HA 0.235 4.785 4.550 0.000 0.000 0.344 264 Y C 0.632 176.307 175.900 -0.376 0.000 1.256 264 Y CA -1.098 56.396 58.100 -1.010 0.000 1.451 264 Y CB 0.047 37.659 38.460 -1.413 0.000 1.342 264 Y HN 0.604 nan 8.280 nan 0.000 0.600 265 L N 0.688 121.800 121.223 -0.185 0.000 2.179 265 L HA 0.136 4.476 4.340 0.000 0.000 0.208 265 L C -0.010 176.583 176.870 -0.461 0.000 1.096 265 L CA 0.793 55.445 54.840 -0.312 0.000 0.779 265 L CB -0.018 41.878 42.059 -0.270 0.000 0.922 265 L HN 0.684 nan 8.230 nan 0.000 0.443 266 L N -1.959 118.779 121.223 -0.808 0.000 2.506 266 L HA 0.490 4.830 4.340 0.000 0.000 0.257 266 L C -0.752 175.528 176.870 -0.984 0.000 0.964 266 L CA 0.027 54.333 54.840 -0.890 0.000 0.836 266 L CB 2.421 43.717 42.059 -1.272 0.000 1.384 266 L HN -0.288 nan 8.230 nan 0.000 0.410 267 T N 2.887 116.943 114.554 -0.829 0.000 2.864 267 T HA 0.679 5.029 4.350 0.000 0.000 0.299 267 T C -2.914 171.555 174.700 -0.386 0.000 1.166 267 T CA -1.584 60.059 62.100 -0.762 0.000 1.007 267 T CB 2.150 70.210 68.868 -1.346 0.000 1.219 267 T HN 0.316 nan 8.240 nan 0.000 0.506 268 P HA 0.330 nan 4.420 nan 0.000 0.267 268 P C -0.259 176.960 177.300 -0.134 0.000 1.209 268 P CA 0.408 63.437 63.100 -0.119 0.000 0.763 268 P CB 0.509 32.190 31.700 -0.033 0.000 0.816 269 E N 0.573 120.683 120.200 -0.150 0.000 2.783 269 E HA 0.041 4.391 4.350 0.000 0.000 0.205 269 E C -0.019 176.481 176.600 -0.166 0.000 0.955 269 E CA -0.155 56.167 56.400 -0.129 0.000 1.594 269 E CB 0.180 29.816 29.700 -0.107 0.000 1.686 269 E HN 0.450 nan 8.360 nan 0.000 0.902 270 E N 1.599 121.625 120.200 -0.290 0.000 2.349 270 E HA 0.033 4.383 4.350 0.000 0.000 0.262 270 E C 0.507 176.869 176.600 -0.397 0.000 1.088 270 E CA 0.135 56.286 56.400 -0.416 0.000 0.899 270 E CB 1.128 30.328 29.700 -0.834 0.000 1.044 270 E HN 0.169 nan 8.360 nan 0.000 0.420 271 E N 1.114 121.165 120.200 -0.248 0.000 2.130 271 E HA -0.257 4.093 4.350 0.000 0.000 0.196 271 E C 1.505 178.077 176.600 -0.047 0.000 0.998 271 E CA 1.547 57.889 56.400 -0.098 0.000 0.806 271 E CB -0.154 29.541 29.700 -0.008 0.000 0.738 271 E HN 0.597 nan 8.360 nan 0.000 0.459 272 Y N -0.954 119.337 120.300 -0.015 0.000 2.583 272 Y HA 0.157 4.707 4.550 0.000 0.000 0.293 272 Y C 1.295 177.269 175.900 0.123 0.000 1.157 272 Y CA 0.525 58.609 58.100 -0.026 0.000 1.315 272 Y CB -0.153 38.107 38.460 -0.334 0.000 1.021 272 Y HN 0.002 nan 8.280 nan 0.000 0.536 273 E N 0.306 120.426 120.200 -0.134 0.000 2.340 273 E HA -0.005 4.345 4.350 0.000 0.000 0.198 273 E C 1.615 178.221 176.600 0.011 0.000 0.961 273 E CA 1.002 57.408 56.400 0.009 0.000 0.905 273 E CB 0.177 29.834 29.700 -0.071 0.000 0.884 273 E HN 0.569 nan 8.360 nan 0.000 0.491 274 T N -1.820 112.715 114.554 -0.032 0.000 3.040 274 T HA 0.218 4.568 4.350 0.000 0.000 0.250 274 T C 0.458 175.159 174.700 0.002 0.000 1.058 274 T CA -0.251 61.839 62.100 -0.017 0.000 0.988 274 T CB 0.353 69.197 68.868 -0.040 0.000 0.993 274 T HN -0.166 nan 8.240 nan 0.000 0.519 275 V N 0.703 120.634 119.914 0.028 0.000 2.638 275 V HA 0.843 4.963 4.120 0.000 0.000 0.306 275 V C 0.520 176.653 176.094 0.066 0.000 1.052 275 V CA 0.009 62.331 62.300 0.037 0.000 0.885 275 V CB 1.112 32.962 31.823 0.044 0.000 0.999 275 V HN 0.788 nan 8.190 nan 0.000 0.424 276 G N 2.501 111.317 108.800 0.026 0.000 2.373 276 G HA2 0.076 4.036 3.960 0.000 0.000 0.250 276 G HA3 0.076 4.036 3.960 0.000 0.000 0.250 276 G C -0.211 174.690 174.900 0.002 0.000 1.304 276 G CA 0.063 45.174 45.100 0.017 0.000 0.948 276 G HN 0.498 nan 8.290 nan 0.000 0.474 277 F N 0.641 120.471 119.950 -0.200 0.000 2.075 277 F HA 0.259 4.786 4.527 0.000 0.000 0.297 277 F C 1.295 176.975 175.800 -0.200 0.000 1.113 277 F CA 2.025 59.894 58.000 -0.218 0.000 1.218 277 F CB 0.056 38.858 39.000 -0.328 0.000 0.984 277 F HN 0.226 nan 8.300 nan 0.000 0.472 278 V N 2.657 122.427 119.914 -0.241 0.000 2.305 278 V HA 0.304 4.424 4.120 0.000 0.000 0.275 278 V C -2.379 173.635 176.094 -0.133 0.000 1.020 278 V CA -1.919 60.216 62.300 -0.276 0.000 0.811 278 V CB 0.779 32.421 31.823 -0.302 0.000 1.031 278 V HN -0.041 nan 8.190 nan 0.000 0.439 279 P HA 0.200 nan 4.420 nan 0.000 0.269 279 P C 0.226 177.533 177.300 0.011 0.000 1.209 279 P CA 0.179 63.261 63.100 -0.030 0.000 0.776 279 P CB 0.263 31.942 31.700 -0.035 0.000 0.876 280 N N -0.772 117.949 118.700 0.035 0.000 2.771 280 N HA -0.102 4.638 4.740 0.000 0.000 0.249 280 N C -1.300 174.295 175.510 0.140 0.000 1.069 280 N CA 0.615 53.709 53.050 0.073 0.000 0.688 280 N CB -1.625 36.907 38.487 0.077 0.000 0.928 280 N HN 0.116 nan 8.380 nan 0.000 0.551 281 V N 0.256 120.243 119.914 0.121 0.000 2.577 281 V HA 0.605 4.725 4.120 0.000 0.000 0.303 281 V C 0.179 176.417 176.094 0.240 0.000 1.042 281 V CA -0.984 61.414 62.300 0.162 0.000 0.872 281 V CB 2.388 34.187 31.823 -0.040 0.000 0.998 281 V HN 0.137 nan 8.190 nan 0.000 0.423 282 V N 2.158 122.263 119.914 0.319 0.000 2.407 282 V HA 0.723 4.843 4.120 0.000 0.000 0.291 282 V C -1.168 175.252 176.094 0.543 0.000 1.018 282 V CA -0.550 62.009 62.300 0.431 0.000 0.842 282 V CB 1.451 33.378 31.823 0.173 0.000 0.996 282 V HN 0.684 nan 8.190 nan 0.000 0.426 283 F N 8.239 128.399 119.950 0.351 0.000 2.513 283 F HA 0.739 5.266 4.527 0.000 0.000 0.358 283 F C -2.518 173.355 175.800 0.120 0.000 1.118 283 F CA -2.435 55.681 58.000 0.193 0.000 1.037 283 F CB 2.512 41.548 39.000 0.059 0.000 1.276 283 F HN 0.442 nan 8.300 nan 0.000 0.446 284 P HA 0.152 nan 4.420 nan 0.000 0.281 284 P C -0.296 176.907 177.300 -0.162 0.000 1.252 284 P CA -0.029 62.843 63.100 -0.380 0.000 0.778 284 P CB 1.781 32.869 31.700 -1.020 0.000 0.895 285 C N 2.816 122.116 119.300 0.001 0.000 2.937 285 C HA 0.620 5.080 4.460 0.000 0.000 0.426 285 C C 0.943 175.950 174.990 0.030 0.000 1.321 285 C CA 0.594 59.653 59.018 0.069 0.000 2.082 285 C CB 0.071 27.877 27.740 0.109 0.000 2.834 285 C HN 0.708 nan 8.230 nan 0.000 0.593 286 A N 0.033 122.872 122.820 0.031 0.000 2.604 286 A HA 0.828 5.148 4.320 0.000 0.000 0.295 286 A C -1.580 176.039 177.584 0.058 0.000 1.067 286 A CA 0.253 52.317 52.037 0.045 0.000 0.683 286 A CB 0.675 19.707 19.000 0.053 0.000 1.281 286 A HN 0.668 nan 8.150 nan 0.000 0.407 287 A N 1.091 123.900 122.820 -0.019 0.000 2.398 287 A HA 0.737 5.057 4.320 0.000 0.000 0.301 287 A C -1.116 176.496 177.584 0.046 0.000 1.041 287 A CA -0.373 51.656 52.037 -0.014 0.000 0.711 287 A CB 0.786 19.722 19.000 -0.107 0.000 1.240 287 A HN 0.923 nan 8.150 nan 0.000 0.420 288 L N 1.130 122.434 121.223 0.136 0.000 2.322 288 L HA 0.674 5.014 4.340 0.000 0.000 0.279 288 L C -0.299 176.656 176.870 0.141 0.000 1.036 288 L CA -0.632 54.326 54.840 0.196 0.000 0.807 288 L CB 1.774 44.003 42.059 0.284 0.000 1.226 288 L HN 0.718 nan 8.230 nan 0.000 0.433 289 C N 1.981 121.374 119.300 0.154 0.000 2.397 289 C HA 0.355 4.815 4.460 0.000 0.000 0.325 289 C C -0.501 174.558 174.990 0.116 0.000 1.201 289 C CA -0.772 58.314 59.018 0.113 0.000 1.377 289 C CB 0.902 28.704 27.740 0.103 0.000 2.038 289 C HN 0.834 nan 8.230 nan 0.000 0.457 290 D N 3.932 124.372 120.400 0.066 0.000 2.374 290 D HA 0.360 5.000 4.640 0.000 0.000 0.240 290 D C 1.079 177.396 176.300 0.029 0.000 1.229 290 D CA 0.443 54.471 54.000 0.047 0.000 0.895 290 D CB 1.430 42.222 40.800 -0.014 0.000 1.046 290 D HN 0.735 nan 8.370 nan 0.000 0.498 291 A N 4.090 126.936 122.820 0.044 0.000 1.986 291 A HA -0.218 4.102 4.320 0.000 0.000 0.220 291 A C 1.761 179.343 177.584 -0.005 0.000 1.171 291 A CA 1.363 53.410 52.037 0.017 0.000 0.640 291 A CB -0.168 18.841 19.000 0.014 0.000 0.811 291 A HN 0.547 nan 8.150 nan 0.000 0.451 292 D N -1.078 119.321 120.400 -0.002 0.000 2.178 292 D HA -0.067 4.573 4.640 0.000 0.000 0.202 292 D C 1.995 178.286 176.300 -0.016 0.000 0.974 292 D CA 1.956 55.949 54.000 -0.012 0.000 0.841 292 D CB -0.071 40.724 40.800 -0.009 0.000 0.953 292 D HN 0.658 nan 8.370 nan 0.000 0.478 293 T N -5.346 109.197 114.554 -0.018 0.000 2.975 293 T HA 0.378 4.728 4.350 0.000 0.000 0.261 293 T C 1.655 176.398 174.700 0.072 0.000 0.984 293 T CA 0.572 62.669 62.100 -0.004 0.000 0.911 293 T CB 1.037 69.863 68.868 -0.069 0.000 1.127 293 T HN 0.112 nan 8.240 nan 0.000 0.514 294 G N 2.260 111.091 108.800 0.053 0.000 2.184 294 G HA2 -0.290 3.670 3.960 0.000 0.000 0.264 294 G HA3 -0.290 3.670 3.960 0.000 0.000 0.264 294 G C 0.185 175.135 174.900 0.083 0.000 0.975 294 G CA -0.027 45.144 45.100 0.120 0.000 0.642 294 G HN 0.695 nan 8.290 nan 0.000 0.536 295 R N -0.228 120.174 120.500 -0.163 0.000 2.570 295 R HA 0.410 4.750 4.340 0.000 0.000 0.277 295 R C -0.067 176.135 176.300 -0.164 0.000 1.039 295 R CA 0.190 55.949 56.100 -0.568 0.000 1.065 295 R CB 0.981 30.617 30.300 -1.106 0.000 0.964 295 R HN 0.122 nan 8.270 nan 0.000 0.428 296 V N 2.088 122.005 119.914 0.005 0.000 2.540 296 V HA 0.564 4.684 4.120 0.000 0.000 0.302 296 V C -0.385 175.830 176.094 0.201 0.000 1.035 296 V CA -0.873 61.483 62.300 0.093 0.000 0.873 296 V CB 1.855 33.706 31.823 0.047 0.000 0.992 296 V HN 0.892 nan 8.190 nan 0.000 0.428 297 A N 6.048 128.947 122.820 0.132 0.000 2.304 297 A HA 0.879 5.199 4.320 0.000 0.000 0.314 297 A C -0.792 176.689 177.584 -0.171 0.000 1.187 297 A CA -0.452 51.579 52.037 -0.009 0.000 0.810 297 A CB 0.624 19.644 19.000 0.033 0.000 1.183 297 A HN 0.773 nan 8.150 nan 0.000 0.487 298 I N 2.567 122.959 120.570 -0.298 0.000 2.339 298 I HA 0.273 4.443 4.170 0.000 0.000 0.290 298 I C -1.080 174.906 176.117 -0.218 0.000 0.994 298 I CA -0.495 60.692 61.300 -0.189 0.000 1.191 298 I CB 1.188 39.099 38.000 -0.149 0.000 1.343 298 I HN 0.620 nan 8.210 nan 0.000 0.458 299 Y N 6.535 126.797 120.300 -0.063 0.000 2.313 299 Y HA 0.380 4.930 4.550 0.000 0.000 0.332 299 Y C -0.204 175.720 175.900 0.040 0.000 1.071 299 Y CA -0.271 57.798 58.100 -0.052 0.000 1.169 299 Y CB 0.758 39.162 38.460 -0.093 0.000 1.192 299 Y HN 0.429 nan 8.280 nan 0.000 0.487 300 Y N -0.334 120.017 120.300 0.085 0.000 2.524 300 Y HA 0.836 5.386 4.550 0.000 0.000 0.347 300 Y C -0.142 175.883 175.900 0.209 0.000 1.005 300 Y CA -2.302 55.862 58.100 0.107 0.000 1.025 300 Y CB 0.860 39.368 38.460 0.080 0.000 1.275 300 Y HN 0.694 nan 8.280 nan 0.000 0.460 301 G N 0.972 109.997 108.800 0.374 0.000 2.403 301 G HA2 0.525 4.485 3.960 0.000 0.000 0.259 301 G HA3 0.525 4.485 3.960 0.000 0.000 0.259 301 G C -1.022 174.113 174.900 0.392 0.000 1.244 301 G CA -0.308 44.995 45.100 0.339 0.000 0.849 301 G HN 1.080 nan 8.290 nan 0.000 0.532 302 A N 1.875 124.874 122.820 0.299 0.000 2.287 302 A HA 0.746 5.066 4.320 0.000 0.000 0.317 302 A C 1.017 178.737 177.584 0.226 0.000 1.220 302 A CA 0.389 52.643 52.037 0.361 0.000 0.835 302 A CB 0.833 20.121 19.000 0.479 0.000 1.180 302 A HN 2.608 nan 8.150 nan 0.000 0.500 303 A N 2.984 125.886 122.820 0.135 0.000 2.790 303 A HA -0.162 4.158 4.320 0.000 0.000 0.277 303 A C 0.546 178.031 177.584 -0.165 0.000 1.435 303 A CA 1.406 53.450 52.037 0.012 0.000 0.877 303 A CB -2.311 16.736 19.000 0.077 0.000 1.007 303 A HN 1.664 nan 8.150 nan 0.000 0.613 304 D N -3.297 116.924 120.400 -0.297 0.000 2.792 304 D HA -0.170 4.470 4.640 0.000 0.000 0.231 304 D C 0.839 176.455 176.300 -1.139 0.000 1.160 304 D CA 2.095 55.506 54.000 -0.983 0.000 0.697 304 D CB -1.513 38.796 40.800 -0.818 0.000 1.070 304 D HN 0.854 nan 8.370 nan 0.000 0.426 305 T N -2.606 111.633 114.554 -0.526 0.000 3.048 305 T HA 0.117 4.467 4.350 0.000 0.000 0.254 305 T C 0.174 174.574 174.700 -0.500 0.000 0.942 305 T CA 0.093 61.865 62.100 -0.547 0.000 0.931 305 T CB 0.641 69.136 68.868 -0.622 0.000 1.220 305 T HN 0.295 nan 8.240 nan 0.000 0.503 306 H N -0.538 118.570 119.070 0.063 0.000 2.946 306 H HA 0.699 5.255 4.556 0.000 0.000 0.365 306 H C -1.240 174.124 175.328 0.059 0.000 1.197 306 H CA -0.882 55.195 56.048 0.047 0.000 1.131 306 H CB 1.688 31.450 29.762 -0.001 0.000 1.849 306 H HN -0.102 nan 8.280 nan 0.000 0.555 307 V N 1.244 121.240 119.914 0.135 0.000 2.427 307 V HA 0.738 4.859 4.120 0.000 0.000 0.286 307 V C -0.053 175.975 176.094 -0.110 0.000 1.034 307 V CA -0.380 61.940 62.300 0.034 0.000 0.893 307 V CB 0.944 32.805 31.823 0.064 0.000 0.982 307 V HN 0.927 nan 8.190 nan 0.000 0.452 308 A N 5.122 127.729 122.820 -0.355 0.000 2.479 308 A HA 0.954 5.274 4.320 0.000 0.000 0.296 308 A C -1.281 175.951 177.584 -0.586 0.000 1.121 308 A CA -0.690 51.007 52.037 -0.566 0.000 0.743 308 A CB 1.586 20.070 19.000 -0.859 0.000 1.323 308 A HN 0.723 nan 8.150 nan 0.000 0.415 309 L N 0.346 121.336 121.223 -0.388 0.000 2.346 309 L HA 0.797 5.137 4.340 0.000 0.000 0.274 309 L C 0.146 176.792 176.870 -0.373 0.000 1.007 309 L CA -0.556 53.983 54.840 -0.502 0.000 0.818 309 L CB 2.087 43.686 42.059 -0.767 0.000 1.284 309 L HN 0.921 nan 8.230 nan 0.000 0.424 310 A N 2.311 124.815 122.820 -0.526 0.000 2.454 310 A HA 0.897 5.217 4.320 0.000 0.000 0.302 310 A C -1.546 175.440 177.584 -0.997 0.000 1.079 310 A CA -0.354 51.340 52.037 -0.572 0.000 0.731 310 A CB 1.276 20.191 19.000 -0.141 0.000 1.299 310 A HN 0.447 nan 8.150 nan 0.000 0.413 311 F N 0.114 119.613 119.950 -0.752 0.000 2.593 311 F HA 0.865 5.392 4.527 0.000 0.000 0.320 311 F C 0.785 175.753 175.800 -1.387 0.000 1.060 311 F CA -0.013 57.390 58.000 -0.995 0.000 0.940 311 F CB 2.696 40.885 39.000 -1.351 0.000 1.268 311 F HN 0.996 nan 8.300 nan 0.000 0.475 312 G N -0.168 108.285 108.800 -0.579 0.000 2.495 312 G HA2 0.466 4.426 3.960 0.000 0.000 0.294 312 G HA3 0.466 4.426 3.960 0.000 0.000 0.294 312 G C -2.585 172.292 174.900 -0.037 0.000 1.397 312 G CA -0.728 44.099 45.100 -0.455 0.000 0.790 312 G HN 0.347 nan 8.290 nan 0.000 0.486 313 Y N -0.193 120.250 120.300 0.239 0.000 2.360 313 Y HA 0.439 4.989 4.550 0.000 0.000 0.337 313 Y C 1.577 177.552 175.900 0.124 0.000 1.039 313 Y CA -0.430 57.784 58.100 0.189 0.000 1.109 313 Y CB 2.072 40.660 38.460 0.213 0.000 1.201 313 Y HN 0.515 nan 8.280 nan 0.000 0.458 314 I N 1.934 122.650 120.570 0.243 0.000 2.226 314 I HA -0.293 3.877 4.170 0.000 0.000 0.245 314 I C 1.993 178.210 176.117 0.166 0.000 1.100 314 I CA 2.041 63.441 61.300 0.167 0.000 1.374 314 I CB -0.154 37.922 38.000 0.126 0.000 1.057 314 I HN 0.832 nan 8.210 nan 0.000 0.413 315 D N -0.046 120.456 120.400 0.169 0.000 2.178 315 D HA -0.239 4.401 4.640 0.000 0.000 0.202 315 D C 1.711 178.099 176.300 0.146 0.000 0.974 315 D CA 1.358 55.434 54.000 0.126 0.000 0.841 315 D CB -0.671 40.181 40.800 0.086 0.000 0.953 315 D HN 0.553 nan 8.370 nan 0.000 0.478 316 E N 0.522 120.843 120.200 0.201 0.000 2.072 316 E HA -0.061 4.289 4.350 0.000 0.000 0.191 316 E C 2.523 179.256 176.600 0.222 0.000 0.985 316 E CA 0.501 57.032 56.400 0.218 0.000 0.801 316 E CB -0.034 29.839 29.700 0.288 0.000 0.750 316 E HN 0.340 nan 8.360 nan 0.000 0.452 317 I N 0.797 121.487 120.570 0.200 0.000 2.226 317 I HA -0.252 3.918 4.170 0.000 0.000 0.245 317 I C 2.397 178.655 176.117 0.234 0.000 1.100 317 I CA 0.777 62.193 61.300 0.193 0.000 1.374 317 I CB -0.169 37.916 38.000 0.142 0.000 1.057 317 I HN -0.024 nan 8.210 nan 0.000 0.413 318 V N 0.707 120.726 119.914 0.175 0.000 2.343 318 V HA -0.299 3.821 4.120 0.000 0.000 0.247 318 V C 2.059 178.210 176.094 0.095 0.000 1.051 318 V CA 1.986 64.364 62.300 0.131 0.000 1.036 318 V CB -0.622 31.257 31.823 0.093 0.000 0.654 318 V HN 0.405 nan 8.190 nan 0.000 0.451 319 D N -0.649 119.819 120.400 0.114 0.000 2.117 319 D HA -0.177 4.463 4.640 0.000 0.000 0.197 319 D C 1.878 178.255 176.300 0.129 0.000 0.987 319 D CA 1.253 55.302 54.000 0.083 0.000 0.829 319 D CB -0.302 40.560 40.800 0.103 0.000 0.961 319 D HN 0.454 nan 8.370 nan 0.000 0.460 320 F N 1.312 121.296 119.950 0.058 0.000 2.134 320 F HA -0.219 4.308 4.527 0.000 0.000 0.299 320 F C 2.206 178.054 175.800 0.081 0.000 1.097 320 F CA 1.038 59.084 58.000 0.077 0.000 1.264 320 F CB -0.237 38.821 39.000 0.097 0.000 1.001 320 F HN -0.216 nan 8.300 nan 0.000 0.479 321 V N 0.826 120.873 119.914 0.222 0.000 2.295 321 V HA -0.320 3.800 4.120 0.000 0.000 0.246 321 V C 2.402 178.509 176.094 0.022 0.000 1.049 321 V CA 2.276 64.661 62.300 0.141 0.000 1.024 321 V CB -0.655 31.304 31.823 0.226 0.000 0.648 321 V HN 0.286 nan 8.190 nan 0.000 0.447 322 K N -0.151 120.182 120.400 -0.111 0.000 2.026 322 K HA -0.155 4.165 4.320 0.000 0.000 0.208 322 K C 2.340 178.879 176.600 -0.101 0.000 1.048 322 K CA 1.485 57.586 56.287 -0.309 0.000 0.929 322 K CB -0.275 31.880 32.500 -0.576 0.000 0.713 322 K HN 0.376 nan 8.250 nan 0.000 0.439 323 R N 0.672 121.116 120.500 -0.094 0.000 2.148 323 R HA -0.057 4.283 4.340 0.000 0.000 0.227 323 R C 0.866 177.106 176.300 -0.099 0.000 1.103 323 R CA 1.168 57.226 56.100 -0.070 0.000 0.983 323 R CB -0.130 30.140 30.300 -0.050 0.000 0.874 323 R HN 0.229 nan 8.270 nan 0.000 0.451 324 N N -0.288 118.301 118.700 -0.184 0.000 2.279 324 N HA 0.064 4.804 4.740 0.000 0.000 0.226 324 N C -0.507 174.914 175.510 -0.150 0.000 1.126 324 N CA -0.172 52.735 53.050 -0.239 0.000 0.846 324 N CB 0.984 39.190 38.487 -0.468 0.000 1.050 324 N HN -0.047 nan 8.380 nan 0.000 0.502 325 S N 0.000 115.685 115.700 -0.025 0.000 2.498 325 S HA 0.000 4.470 4.470 0.000 0.000 0.327 325 S CA 0.000 58.239 58.200 0.064 0.000 1.107 325 S CB 0.000 63.353 63.200 0.255 0.000 0.593 325 S HN 0.000 nan 8.310 nan 0.000 0.517