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 1hse_1_A DATA FIRST_RESID 4 DATA SEQUENCE RSVQWcAVSQ PEATKcFQWQ RNMRRVRGPP VScIKRDSPI QcIQAIAENR DATA SEQUENCE ADAVTLDGGF IYEAGLAPYK LRPVAAEVYG TERQPRTHYY AVAVVKKGGS DATA SEQUENCE FQLNELQGLK ScHTGLRRTA GWNVPIGTLR PFLNWTGPPE PIEAAVARFF DATA SEQUENCE SAScVPGADK GQFPNLcRLc AGTGENKcAF SSQEPYFSYS GAFKcLRDGA DATA SEQUENCE GDVAFIREST VFEDLSDEAE RDEYELLcPD NTRKPVDKFK DcHLARVPSM DATA SEQUENCE AVVARSVNGK EDAIWNLLRQ AQEKFGKDKS PKFQLFGSPS GQKDLLFKDS DATA SEQUENCE AIGFSRVPPR IDSGLYL 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.289 176.300 -0.019 0.000 0.893 4 R CA 0.000 56.093 56.100 -0.012 0.000 0.921 4 R CB 0.000 30.294 30.300 -0.010 0.000 0.687 5 S N 0.285 115.972 115.700 -0.023 0.000 2.730 5 S HA 0.564 5.029 4.470 -0.008 0.000 0.284 5 S C -0.534 174.049 174.600 -0.028 0.000 1.153 5 S CA -0.520 57.658 58.200 -0.037 0.000 0.995 5 S CB 1.300 64.475 63.200 -0.042 0.000 1.058 5 S HN 0.219 nan 8.310 nan 0.000 0.552 6 V N 2.827 122.719 119.914 -0.037 0.000 2.439 6 V HA 0.351 4.466 4.120 -0.008 0.000 0.282 6 V C -0.195 175.903 176.094 0.006 0.000 1.039 6 V CA -0.413 61.884 62.300 -0.005 0.000 0.913 6 V CB 1.558 33.398 31.823 0.028 0.000 0.983 6 V HN 0.710 nan 8.190 nan 0.000 0.460 7 Q N 4.299 124.104 119.800 0.007 0.000 2.360 7 Q HA 0.195 4.530 4.340 -0.008 0.000 0.254 7 Q C -0.844 175.177 176.000 0.034 0.000 0.975 7 Q CA -0.241 55.575 55.803 0.020 0.000 0.912 7 Q CB 1.775 30.511 28.738 -0.004 0.000 1.212 7 Q HN 0.743 nan 8.270 nan 0.000 0.452 8 W N 3.426 124.694 121.300 -0.054 0.000 2.351 8 W HA 0.203 4.858 4.660 -0.008 0.000 0.311 8 W C -0.581 175.917 176.519 -0.036 0.000 1.168 8 W CA -0.857 56.478 57.345 -0.016 0.000 1.200 8 W CB 1.400 30.888 29.460 0.047 0.000 1.221 8 W HN 0.540 nan 8.180 nan 0.000 0.519 9 c N 6.059 124.571 118.600 -0.146 0.000 2.347 9 c HA 0.732 5.298 4.570 -0.008 0.000 0.353 9 c C 0.334 174.488 174.090 0.107 0.000 1.273 9 c CA -0.232 56.076 56.329 -0.035 0.000 1.861 9 c CB -0.810 41.620 42.510 -0.134 0.000 2.420 9 c HN 0.600 nan 8.230 nan 0.000 0.542 10 A N 4.502 127.370 122.820 0.080 0.000 2.317 10 A HA 0.567 4.883 4.320 -0.008 0.000 0.327 10 A C 0.562 178.154 177.584 0.013 0.000 1.178 10 A CA -0.216 51.860 52.037 0.064 0.000 0.817 10 A CB 0.991 19.994 19.000 0.004 0.000 1.189 10 A HN 1.706 nan 8.150 nan 0.000 0.489 11 V N 0.480 120.400 119.914 0.011 0.000 3.596 11 V HA 0.405 4.520 4.120 -0.008 0.000 0.289 11 V C 0.396 176.483 176.094 -0.012 0.000 1.336 11 V CA 0.936 63.231 62.300 -0.008 0.000 1.137 11 V CB -1.623 30.192 31.823 -0.013 0.000 0.966 11 V HN 1.301 nan 8.190 nan 0.000 0.428 12 S N -1.512 114.184 115.700 -0.007 0.000 2.643 12 S HA 0.323 4.788 4.470 -0.008 0.000 0.270 12 S C 0.520 175.119 174.600 -0.002 0.000 1.166 12 S CA 0.105 58.299 58.200 -0.010 0.000 0.815 12 S CB 1.626 64.820 63.200 -0.011 0.000 1.139 12 S HN 0.249 nan 8.310 nan 0.000 0.472 13 Q N 0.447 120.250 119.800 0.005 0.000 2.123 13 Q HA 0.083 4.418 4.340 -0.008 0.000 0.199 13 Q C -0.960 175.055 176.000 0.025 0.000 0.966 13 Q CA 1.266 57.081 55.803 0.021 0.000 0.845 13 Q CB -0.954 27.802 28.738 0.029 0.000 0.907 13 Q HN 0.616 nan 8.270 nan 0.000 0.439 14 P HA -0.074 nan 4.420 nan 0.000 0.222 14 P C 0.533 177.840 177.300 0.012 0.000 1.153 14 P CA 1.026 64.140 63.100 0.023 0.000 0.798 14 P CB -0.001 31.712 31.700 0.021 0.000 0.796 15 E N -0.211 119.988 120.200 -0.003 0.000 2.152 15 E HA -0.050 4.296 4.350 -0.008 0.000 0.192 15 E C 1.972 178.536 176.600 -0.060 0.000 0.983 15 E CA 0.832 57.221 56.400 -0.020 0.000 0.818 15 E CB -0.196 29.498 29.700 -0.010 0.000 0.758 15 E HN 0.131 nan 8.360 nan 0.000 0.467 16 A N 0.657 123.425 122.820 -0.086 0.000 1.968 16 A HA -0.092 4.223 4.320 -0.008 0.000 0.217 16 A C 2.294 179.687 177.584 -0.320 0.000 1.169 16 A CA 1.324 53.210 52.037 -0.252 0.000 0.638 16 A CB -0.488 18.409 19.000 -0.172 0.000 0.812 16 A HN 0.125 nan 8.150 nan 0.000 0.446 17 T N -0.352 114.186 114.554 -0.027 0.000 2.821 17 T HA -0.108 4.237 4.350 -0.008 0.000 0.267 17 T C 1.952 176.716 174.700 0.107 0.000 1.046 17 T CA 1.599 63.770 62.100 0.118 0.000 1.139 17 T CB -0.101 68.834 68.868 0.111 0.000 0.871 17 T HN 0.580 nan 8.240 nan 0.000 0.454 18 K N 0.207 120.644 120.400 0.061 0.000 2.167 18 K HA -0.034 4.282 4.320 -0.008 0.000 0.203 18 K C 2.616 179.309 176.600 0.155 0.000 1.052 18 K CA 0.794 57.162 56.287 0.135 0.000 0.956 18 K CB -0.417 32.128 32.500 0.076 0.000 0.735 18 K HN 0.338 nan 8.250 nan 0.000 0.451 19 c N 0.706 119.310 118.600 0.007 0.000 2.440 19 c HA -0.058 4.507 4.570 -0.008 0.000 0.278 19 c C 2.316 176.384 174.090 -0.037 0.000 1.295 19 c CA 0.413 56.740 56.329 -0.003 0.000 1.738 19 c CB -1.205 41.199 42.510 -0.177 0.000 1.987 19 c HN 0.500 nan 8.230 nan 0.000 0.492 20 F N 0.901 120.881 119.950 0.051 0.000 2.234 20 F HA -0.015 4.507 4.527 -0.008 0.000 0.299 20 F C 2.616 178.378 175.800 -0.063 0.000 1.087 20 F CA 1.429 59.422 58.000 -0.012 0.000 1.340 20 F CB -1.048 37.950 39.000 -0.002 0.000 1.031 20 F HN 0.342 nan 8.300 nan 0.000 0.500 21 Q N -1.640 118.227 119.800 0.112 0.000 2.187 21 Q HA -0.197 4.138 4.340 -0.008 0.000 0.199 21 Q C 2.059 177.761 176.000 -0.497 0.000 0.957 21 Q CA 1.139 56.904 55.803 -0.064 0.000 0.857 21 Q CB -0.347 28.460 28.738 0.116 0.000 0.929 21 Q HN 0.495 nan 8.270 nan 0.000 0.453 22 W N 1.512 122.366 121.300 -0.744 0.000 2.409 22 W HA -0.154 4.501 4.660 -0.007 0.000 0.299 22 W C 1.988 178.162 176.519 -0.576 0.000 1.203 22 W CA 1.592 58.307 57.345 -1.050 0.000 1.298 22 W CB -0.504 28.681 29.460 -0.458 0.000 1.127 22 W HN 0.163 nan 8.180 nan 0.000 0.528 23 Q N 0.217 119.870 119.800 -0.245 0.000 2.124 23 Q HA -0.208 4.127 4.340 -0.008 0.000 0.202 23 Q C 2.305 178.201 176.000 -0.173 0.000 0.977 23 Q CA 1.789 57.451 55.803 -0.234 0.000 0.850 23 Q CB -0.345 28.346 28.738 -0.079 0.000 0.901 23 Q HN 0.240 nan 8.270 nan 0.000 0.429 24 R N -0.257 120.152 120.500 -0.151 0.000 2.153 24 R HA 0.022 4.357 4.340 -0.008 0.000 0.218 24 R C 1.837 178.045 176.300 -0.154 0.000 1.072 24 R CA 0.893 56.920 56.100 -0.122 0.000 0.990 24 R CB 0.054 30.299 30.300 -0.091 0.000 0.889 24 R HN 0.404 nan 8.270 nan 0.000 0.452 25 N N -0.006 118.512 118.700 -0.304 0.000 2.333 25 N HA -0.054 4.681 4.740 -0.008 0.000 0.178 25 N C 1.605 177.103 175.510 -0.021 0.000 1.018 25 N CA 0.835 53.697 53.050 -0.312 0.000 0.882 25 N CB 0.136 38.070 38.487 -0.922 0.000 0.984 25 N HN 0.091 nan 8.380 nan 0.000 0.434 26 M N 0.880 120.442 119.600 -0.065 0.000 2.229 26 M HA -0.017 4.458 4.480 -0.008 0.000 0.264 26 M C 1.939 178.251 176.300 0.020 0.000 1.063 26 M CA 1.001 56.337 55.300 0.059 0.000 1.114 26 M CB -0.831 31.700 32.600 -0.115 0.000 1.387 26 M HN 0.074 nan 8.290 nan 0.000 0.420 27 R N -0.698 119.783 120.500 -0.031 0.000 2.075 27 R HA -0.082 4.253 4.340 -0.008 0.000 0.232 27 R C 2.349 178.651 176.300 0.003 0.000 1.126 27 R CA 1.080 57.165 56.100 -0.025 0.000 0.963 27 R CB -0.248 30.026 30.300 -0.043 0.000 0.858 27 R HN 0.328 nan 8.270 nan 0.000 0.435 28 R N 0.374 120.887 120.500 0.021 0.000 2.115 28 R HA -0.059 4.276 4.340 -0.008 0.000 0.230 28 R C 1.664 178.000 176.300 0.061 0.000 1.111 28 R CA 1.020 57.145 56.100 0.041 0.000 0.976 28 R CB 0.114 30.448 30.300 0.056 0.000 0.870 28 R HN 0.058 nan 8.270 nan 0.000 0.445 29 V N 0.453 120.424 119.914 0.095 0.000 3.608 29 V HA 0.079 4.195 4.120 -0.008 0.000 0.269 29 V C 0.062 176.176 176.094 0.033 0.000 1.245 29 V CA 0.239 62.584 62.300 0.075 0.000 1.138 29 V CB -0.402 31.499 31.823 0.130 0.000 0.841 29 V HN 0.421 nan 8.190 nan 0.000 0.451 30 R N 0.351 120.868 120.500 0.028 0.000 3.332 30 R HA -0.147 4.188 4.340 -0.008 0.000 0.263 30 R C 0.503 176.804 176.300 0.002 0.000 1.053 30 R CA 0.752 56.856 56.100 0.007 0.000 0.705 30 R CB -1.811 28.489 30.300 0.000 0.000 1.166 30 R HN 0.611 nan 8.270 nan 0.000 0.427 31 G N -0.104 108.703 108.800 0.012 0.000 2.568 31 G HA2 0.678 4.633 3.960 -0.008 0.000 0.293 31 G HA3 0.678 4.633 3.960 -0.008 0.000 0.293 31 G C -2.347 172.539 174.900 -0.023 0.000 1.347 31 G CA -1.287 43.815 45.100 0.003 0.000 1.039 31 G HN 0.012 nan 8.290 nan 0.000 0.523 32 P HA 0.224 nan 4.420 nan 0.000 0.268 32 P C -2.368 174.870 177.300 -0.104 0.000 1.204 32 P CA -0.817 62.250 63.100 -0.055 0.000 0.768 32 P CB 0.513 32.183 31.700 -0.050 0.000 0.842 33 P HA 0.141 nan 4.420 nan 0.000 0.279 33 P C -0.805 176.375 177.300 -0.200 0.000 1.239 33 P CA 0.008 63.022 63.100 -0.143 0.000 0.789 33 P CB 0.972 32.618 31.700 -0.091 0.000 0.933 34 V N 2.135 121.869 119.914 -0.299 0.000 2.823 34 V HA 0.660 4.776 4.120 -0.008 0.000 0.312 34 V C -0.655 175.305 176.094 -0.222 0.000 1.072 34 V CA -0.387 61.695 62.300 -0.363 0.000 0.937 34 V CB 2.323 33.630 31.823 -0.861 0.000 1.013 34 V HN 0.863 nan 8.190 nan 0.000 0.430 35 S N 4.497 120.131 115.700 -0.111 0.000 2.595 35 S HA 0.758 5.223 4.470 -0.008 0.000 0.281 35 S C -0.781 173.837 174.600 0.029 0.000 1.117 35 S CA -0.761 57.433 58.200 -0.010 0.000 0.873 35 S CB 1.435 64.645 63.200 0.016 0.000 1.108 35 S HN 0.924 nan 8.310 nan 0.000 0.477 36 c N 2.068 120.703 118.600 0.058 0.000 2.397 36 c HA 0.814 5.380 4.570 -0.008 0.000 0.343 36 c C -0.402 173.705 174.090 0.030 0.000 1.188 36 c CA -0.750 55.568 56.329 -0.018 0.000 1.992 36 c CB 0.594 42.866 42.510 -0.396 0.000 2.358 36 c HN 0.823 nan 8.230 nan 0.000 0.518 37 I N 1.982 122.558 120.570 0.011 0.000 2.647 37 I HA 0.478 4.644 4.170 -0.008 0.000 0.295 37 I C -0.488 175.630 176.117 0.001 0.000 1.078 37 I CA -0.532 60.782 61.300 0.022 0.000 1.048 37 I CB 1.954 39.962 38.000 0.013 0.000 1.239 37 I HN 0.798 nan 8.210 nan 0.000 0.421 38 K N 5.962 126.371 120.400 0.014 0.000 2.394 38 K HA 0.598 4.913 4.320 -0.008 0.000 0.260 38 K C -0.642 175.961 176.600 0.004 0.000 0.967 38 K CA -0.459 55.832 56.287 0.006 0.000 0.855 38 K CB 1.131 33.646 32.500 0.025 0.000 1.101 38 K HN 0.403 nan 8.250 nan 0.000 0.433 39 R N 1.583 122.078 120.500 -0.008 0.000 3.055 39 R HA 0.391 4.727 4.340 -0.008 0.000 0.231 39 R C -0.051 176.238 176.300 -0.018 0.000 1.443 39 R CA -0.784 55.306 56.100 -0.016 0.000 1.063 39 R CB 0.632 30.913 30.300 -0.032 0.000 1.514 39 R HN 0.742 nan 8.270 nan 0.000 0.510 40 D N -1.006 119.380 120.400 -0.025 0.000 2.455 40 D HA 0.109 4.744 4.640 -0.008 0.000 0.228 40 D C 0.021 176.303 176.300 -0.031 0.000 1.070 40 D CA 0.530 54.515 54.000 -0.025 0.000 0.881 40 D CB 0.765 41.552 40.800 -0.022 0.000 1.087 40 D HN 0.432 nan 8.370 nan 0.000 0.498 41 S N -0.436 115.239 115.700 -0.043 0.000 2.811 41 S HA 0.459 4.924 4.470 -0.008 0.000 0.311 41 S C -2.392 172.151 174.600 -0.094 0.000 1.152 41 S CA -0.921 57.246 58.200 -0.054 0.000 0.864 41 S CB 2.400 65.557 63.200 -0.072 0.000 1.226 41 S HN -0.314 nan 8.310 nan 0.000 0.541 42 P HA 0.189 nan 4.420 nan 0.000 0.227 42 P C 1.285 178.479 177.300 -0.176 0.000 1.161 42 P CA 0.266 63.228 63.100 -0.230 0.000 0.788 42 P CB -0.096 31.272 31.700 -0.553 0.000 0.822 43 I N -0.251 120.238 120.570 -0.135 0.000 2.761 43 I HA -0.082 4.083 4.170 -0.008 0.000 0.261 43 I C 2.249 178.285 176.117 -0.135 0.000 1.198 43 I CA 1.360 62.584 61.300 -0.125 0.000 1.482 43 I CB -0.558 37.410 38.000 -0.052 0.000 1.100 43 I HN -0.138 nan 8.210 nan 0.000 0.445 44 Q N -1.224 118.519 119.800 -0.095 0.000 2.123 44 Q HA -0.163 4.172 4.340 -0.008 0.000 0.199 44 Q C 2.377 178.325 176.000 -0.086 0.000 0.966 44 Q CA 1.629 57.391 55.803 -0.070 0.000 0.845 44 Q CB -0.090 28.619 28.738 -0.047 0.000 0.907 44 Q HN 0.508 nan 8.270 nan 0.000 0.439 45 c N -0.035 118.502 118.600 -0.106 0.000 2.446 45 c HA 0.007 4.572 4.570 -0.008 0.000 0.279 45 c C 2.391 176.390 174.090 -0.152 0.000 1.366 45 c CA 0.200 56.459 56.329 -0.116 0.000 1.763 45 c CB -0.600 41.840 42.510 -0.117 0.000 1.929 45 c HN 0.473 nan 8.230 nan 0.000 0.509 46 I N 0.163 120.610 120.570 -0.205 0.000 2.406 46 I HA -0.192 3.973 4.170 -0.008 0.000 0.249 46 I C 2.638 178.571 176.117 -0.306 0.000 1.122 46 I CA 1.313 62.431 61.300 -0.303 0.000 1.431 46 I CB -0.359 37.361 38.000 -0.467 0.000 1.087 46 I HN 0.370 nan 8.210 nan 0.000 0.424 47 Q N 0.432 120.090 119.800 -0.237 0.000 2.079 47 Q HA -0.154 4.181 4.340 -0.008 0.000 0.200 47 Q C 2.360 178.359 176.000 -0.002 0.000 0.974 47 Q CA 1.869 57.649 55.803 -0.039 0.000 0.840 47 Q CB -0.178 28.570 28.738 0.016 0.000 0.898 47 Q HN 0.552 nan 8.270 nan 0.000 0.430 48 A N 0.218 123.014 122.820 -0.040 0.000 1.969 48 A HA -0.147 4.168 4.320 -0.008 0.000 0.218 48 A C 1.934 179.495 177.584 -0.037 0.000 1.169 48 A CA 1.011 53.029 52.037 -0.032 0.000 0.635 48 A CB -0.482 18.493 19.000 -0.042 0.000 0.810 48 A HN 0.366 nan 8.150 nan 0.000 0.445 49 I N -0.653 119.880 120.570 -0.061 0.000 2.353 49 I HA -0.189 3.976 4.170 -0.008 0.000 0.248 49 I C 2.889 178.990 176.117 -0.027 0.000 1.119 49 I CA 0.876 62.136 61.300 -0.067 0.000 1.417 49 I CB -0.203 37.732 38.000 -0.107 0.000 1.078 49 I HN 0.353 nan 8.210 nan 0.000 0.421 50 A N 0.877 123.700 122.820 0.006 0.000 1.930 50 A HA -0.187 4.128 4.320 -0.008 0.000 0.217 50 A C 1.877 179.487 177.584 0.043 0.000 1.175 50 A CA 1.523 53.596 52.037 0.059 0.000 0.627 50 A CB -0.509 18.594 19.000 0.172 0.000 0.815 50 A HN 0.624 nan 8.150 nan 0.000 0.443 51 E N -0.879 119.340 120.200 0.032 0.000 2.423 51 E HA 0.199 4.545 4.350 -0.008 0.000 0.198 51 E C -0.173 176.431 176.600 0.006 0.000 1.038 51 E CA 0.027 56.439 56.400 0.021 0.000 1.011 51 E CB -0.640 29.076 29.700 0.027 0.000 1.118 51 E HN 0.432 nan 8.360 nan 0.000 0.451 52 N N 0.854 119.553 118.700 -0.002 0.000 2.713 52 N HA -0.208 4.528 4.740 -0.008 0.000 0.251 52 N C 0.402 175.905 175.510 -0.012 0.000 1.117 52 N CA 1.036 54.081 53.050 -0.009 0.000 0.770 52 N CB -0.624 37.860 38.487 -0.005 0.000 1.137 52 N HN 0.344 nan 8.380 nan 0.000 0.566 53 R N -0.914 119.577 120.500 -0.014 0.000 2.300 53 R HA 0.467 4.802 4.340 -0.008 0.000 0.199 53 R C 0.470 176.757 176.300 -0.022 0.000 0.920 53 R CA 1.020 57.112 56.100 -0.013 0.000 1.046 53 R CB 0.569 30.863 30.300 -0.010 0.000 0.984 53 R HN 0.269 nan 8.270 nan 0.000 0.493 54 A N 0.189 122.985 122.820 -0.041 0.000 2.610 54 A HA 0.413 4.728 4.320 -0.008 0.000 0.291 54 A C -0.958 176.574 177.584 -0.086 0.000 1.086 54 A CA -0.752 51.246 52.037 -0.065 0.000 0.677 54 A CB 1.414 20.360 19.000 -0.090 0.000 1.278 54 A HN -0.053 nan 8.150 nan 0.000 0.414 55 D N -0.500 119.829 120.400 -0.119 0.000 2.473 55 D HA 0.445 5.080 4.640 -0.008 0.000 0.230 55 D C 0.430 176.599 176.300 -0.219 0.000 1.097 55 D CA 1.376 55.301 54.000 -0.124 0.000 0.861 55 D CB 1.285 42.037 40.800 -0.080 0.000 1.114 55 D HN 0.897 nan 8.370 nan 0.000 0.500 56 A N 0.409 122.995 122.820 -0.390 0.000 2.606 56 A HA 0.653 4.968 4.320 -0.008 0.000 0.293 56 A C -1.621 175.308 177.584 -1.092 0.000 1.082 56 A CA -0.586 51.042 52.037 -0.680 0.000 0.685 56 A CB 2.337 20.851 19.000 -0.811 0.000 1.284 56 A HN -0.068 nan 8.150 nan 0.000 0.408 57 V N 0.364 119.745 119.914 -0.888 0.000 3.098 57 V HA 0.626 4.741 4.120 -0.008 0.000 0.294 57 V C -0.838 175.153 176.094 -0.172 0.000 1.351 57 V CA -0.234 61.705 62.300 -0.601 0.000 0.999 57 V CB 2.544 34.181 31.823 -0.312 0.000 1.104 57 V HN 1.181 nan 8.190 nan 0.000 0.438 58 T N 6.979 121.604 114.554 0.119 0.000 2.806 58 T HA 0.716 5.062 4.350 -0.008 0.000 0.290 58 T C -0.425 174.370 174.700 0.159 0.000 0.966 58 T CA -0.132 62.109 62.100 0.234 0.000 1.060 58 T CB 0.711 69.775 68.868 0.327 0.000 0.927 58 T HN 0.505 nan 8.240 nan 0.000 0.485 59 L N 1.890 123.225 121.223 0.187 0.000 2.333 59 L HA 0.545 4.880 4.340 -0.008 0.000 0.263 59 L C -0.130 176.923 176.870 0.305 0.000 1.014 59 L CA -1.284 53.677 54.840 0.201 0.000 0.820 59 L CB 2.078 44.251 42.059 0.190 0.000 1.352 59 L HN 0.496 nan 8.230 nan 0.000 0.421 60 D N 0.388 121.005 120.400 0.362 0.000 2.339 60 D HA 0.197 4.832 4.640 -0.008 0.000 0.245 60 D C 1.223 177.792 176.300 0.449 0.000 1.115 60 D CA 0.573 54.835 54.000 0.436 0.000 0.917 60 D CB 1.933 43.015 40.800 0.470 0.000 1.192 60 D HN 0.606 nan 8.370 nan 0.000 0.428 61 G N 1.801 110.849 108.800 0.414 0.000 2.507 61 G HA2 -0.253 3.702 3.960 -0.008 0.000 0.221 61 G HA3 -0.253 3.702 3.960 -0.008 0.000 0.221 61 G C 1.311 176.376 174.900 0.276 0.000 1.119 61 G CA 0.938 46.245 45.100 0.345 0.000 0.751 61 G HN 0.594 nan 8.290 nan 0.000 0.574 62 G N -0.351 108.583 108.800 0.223 0.000 2.511 62 G HA2 0.077 4.032 3.960 -0.008 0.000 0.217 62 G HA3 0.077 4.032 3.960 -0.008 0.000 0.217 62 G C 1.394 176.279 174.900 -0.025 0.000 1.133 62 G CA 0.315 45.448 45.100 0.055 0.000 0.792 62 G HN 0.409 nan 8.290 nan 0.000 0.539 63 F N 0.232 120.298 119.950 0.194 0.000 2.698 63 F HA 0.362 4.884 4.527 -0.008 0.000 0.295 63 F C 2.328 178.198 175.800 0.116 0.000 1.124 63 F CA -0.169 57.911 58.000 0.133 0.000 1.426 63 F CB 0.128 39.185 39.000 0.096 0.000 1.120 63 F HN 0.034 nan 8.300 nan 0.000 0.583 64 I N -0.807 119.952 120.570 0.314 0.000 2.315 64 I HA -0.325 3.841 4.170 -0.008 0.000 0.248 64 I C 2.428 178.668 176.117 0.205 0.000 1.117 64 I CA 1.409 62.848 61.300 0.231 0.000 1.404 64 I CB -0.447 37.718 38.000 0.274 0.000 1.071 64 I HN 0.167 nan 8.210 nan 0.000 0.419 65 Y N 2.101 122.479 120.300 0.130 0.000 2.114 65 Y HA -0.257 4.289 4.550 -0.008 0.000 0.284 65 Y C 2.555 178.510 175.900 0.092 0.000 1.143 65 Y CA 1.662 59.819 58.100 0.096 0.000 1.135 65 Y CB -0.361 38.135 38.460 0.060 0.000 0.980 65 Y HN 0.104 nan 8.280 nan 0.000 0.499 66 E N -0.122 120.051 120.200 -0.045 0.000 2.110 66 E HA -0.187 4.158 4.350 -0.008 0.000 0.193 66 E C 2.262 178.868 176.600 0.009 0.000 0.988 66 E CA 1.102 57.458 56.400 -0.075 0.000 0.804 66 E CB -0.327 29.408 29.700 0.058 0.000 0.745 66 E HN 0.562 nan 8.360 nan 0.000 0.458 67 A N 0.625 123.461 122.820 0.027 0.000 2.066 67 A HA -0.001 4.314 4.320 -0.008 0.000 0.218 67 A C 2.265 179.890 177.584 0.070 0.000 1.157 67 A CA 1.325 53.368 52.037 0.010 0.000 0.670 67 A CB -0.405 18.584 19.000 -0.018 0.000 0.804 67 A HN 0.302 nan 8.150 nan 0.000 0.453 68 G N -0.606 108.204 108.800 0.016 0.000 2.712 68 G HA2 0.266 4.222 3.960 -0.008 0.000 0.212 68 G HA3 0.266 4.222 3.960 -0.008 0.000 0.212 68 G C 0.710 175.596 174.900 -0.023 0.000 1.142 68 G CA -0.071 45.032 45.100 0.005 0.000 0.789 68 G HN 0.410 nan 8.290 nan 0.000 0.535 69 L N 0.300 121.488 121.223 -0.058 0.000 2.479 69 L HA 0.530 4.865 4.340 -0.008 0.000 0.248 69 L C 0.886 177.718 176.870 -0.064 0.000 1.205 69 L CA -0.821 53.967 54.840 -0.087 0.000 0.817 69 L CB 0.593 42.556 42.059 -0.161 0.000 1.162 69 L HN 0.058 nan 8.230 nan 0.000 0.486 70 A N 1.188 123.938 122.820 -0.117 0.000 2.331 70 A HA 0.520 4.835 4.320 -0.008 0.000 0.283 70 A C -1.824 175.573 177.584 -0.311 0.000 1.142 70 A CA -0.966 50.972 52.037 -0.166 0.000 0.812 70 A CB -0.007 18.927 19.000 -0.110 0.000 1.074 70 A HN 0.623 nan 8.150 nan 0.000 0.497 71 P HA 0.217 nan 4.420 nan 0.000 0.257 71 P C -0.463 176.664 177.300 -0.289 0.000 1.737 71 P CA 0.133 63.036 63.100 -0.327 0.000 1.130 71 P CB -0.039 31.492 31.700 -0.281 0.000 1.572 72 Y N 0.963 121.243 120.300 -0.034 0.000 2.230 72 Y HA 0.147 4.693 4.550 -0.008 0.000 0.294 72 Y C 1.352 177.233 175.900 -0.032 0.000 1.120 72 Y CA 0.203 58.284 58.100 -0.032 0.000 1.129 72 Y CB -0.678 37.762 38.460 -0.032 0.000 1.040 72 Y HN -0.129 nan 8.280 nan 0.000 0.519 73 K N 0.514 120.979 120.400 0.108 0.000 3.148 73 K HA -0.168 4.147 4.320 -0.008 0.000 0.267 73 K C -0.932 175.695 176.600 0.045 0.000 0.996 73 K CA 0.062 56.378 56.287 0.048 0.000 0.737 73 K CB -1.717 30.792 32.500 0.016 0.000 1.308 73 K HN 0.221 nan 8.250 nan 0.000 0.470 74 L N 0.859 122.114 121.223 0.053 0.000 2.399 74 L HA 0.447 4.782 4.340 -0.008 0.000 0.266 74 L C 0.831 177.705 176.870 0.007 0.000 1.114 74 L CA -0.386 54.465 54.840 0.019 0.000 0.804 74 L CB 1.165 43.224 42.059 -0.000 0.000 1.146 74 L HN 0.317 nan 8.230 nan 0.000 0.451 75 R N 1.586 122.079 120.500 -0.011 0.000 2.795 75 R HA 0.632 4.967 4.340 -0.008 0.000 0.275 75 R C -2.923 173.344 176.300 -0.055 0.000 0.981 75 R CA -1.948 54.140 56.100 -0.020 0.000 0.917 75 R CB 1.486 31.780 30.300 -0.009 0.000 1.202 75 R HN 0.222 nan 8.270 nan 0.000 0.469 76 P HA 0.027 nan 4.420 nan 0.000 0.280 76 P C 0.393 177.619 177.300 -0.123 0.000 1.244 76 P CA -0.506 62.478 63.100 -0.193 0.000 0.784 76 P CB 1.596 32.985 31.700 -0.518 0.000 0.913 77 V N 0.377 120.259 119.914 -0.054 0.000 3.307 77 V HA 0.573 4.688 4.120 -0.008 0.000 0.244 77 V C 0.701 176.818 176.094 0.038 0.000 1.196 77 V CA 0.459 62.756 62.300 -0.006 0.000 1.132 77 V CB -0.515 31.330 31.823 0.037 0.000 0.875 77 V HN 0.580 nan 8.190 nan 0.000 0.468 78 A N 0.339 123.240 122.820 0.134 0.000 2.398 78 A HA 0.926 5.242 4.320 -0.008 0.000 0.301 78 A C -0.374 177.410 177.584 0.333 0.000 1.041 78 A CA 0.041 52.246 52.037 0.279 0.000 0.711 78 A CB 1.480 20.769 19.000 0.482 0.000 1.240 78 A HN 1.048 nan 8.150 nan 0.000 0.420 79 A N 1.870 124.886 122.820 0.327 0.000 2.303 79 A HA 0.659 4.975 4.320 -0.008 0.000 0.317 79 A C 0.018 177.769 177.584 0.278 0.000 1.149 79 A CA -0.489 51.740 52.037 0.320 0.000 0.822 79 A CB 0.280 19.482 19.000 0.336 0.000 1.131 79 A HN 0.811 nan 8.150 nan 0.000 0.493 80 E N 0.611 120.882 120.200 0.119 0.000 2.360 80 E HA 0.340 4.685 4.350 -0.008 0.000 0.269 80 E C -0.809 175.405 176.600 -0.644 0.000 1.022 80 E CA -0.231 55.986 56.400 -0.305 0.000 0.887 80 E CB 1.168 30.662 29.700 -0.343 0.000 0.990 80 E HN 0.362 nan 8.360 nan 0.000 0.426 81 V N 4.208 123.710 119.914 -0.685 0.000 2.481 81 V HA 0.253 4.368 4.120 -0.008 0.000 0.286 81 V C -0.734 174.947 176.094 -0.687 0.000 1.042 81 V CA -0.373 61.599 62.300 -0.547 0.000 0.928 81 V CB 0.154 31.791 31.823 -0.311 0.000 0.986 81 V HN 0.525 nan 8.190 nan 0.000 0.462 82 Y N 1.710 121.894 120.300 -0.192 0.000 2.686 82 Y HA 0.899 5.444 4.550 -0.009 0.000 0.330 82 Y C 0.939 176.732 175.900 -0.179 0.000 1.082 82 Y CA 0.064 58.032 58.100 -0.220 0.000 1.158 82 Y CB 1.257 39.593 38.460 -0.208 0.000 1.333 82 Y HN 0.919 nan 8.280 nan 0.000 0.519 83 G N 0.135 108.946 108.800 0.018 0.000 2.503 83 G HA2 0.033 3.988 3.960 -0.008 0.000 0.235 83 G HA3 0.033 3.988 3.960 -0.008 0.000 0.235 83 G C -0.289 174.575 174.900 -0.060 0.000 1.179 83 G CA -0.258 44.825 45.100 -0.029 0.000 0.944 83 G HN 1.171 nan 8.290 nan 0.000 0.580 84 T N -2.131 112.393 114.554 -0.051 0.000 2.807 84 T HA 0.716 5.062 4.350 -0.008 0.000 0.277 84 T C 1.182 175.850 174.700 -0.053 0.000 1.006 84 T CA 0.569 62.635 62.100 -0.057 0.000 1.006 84 T CB 1.877 70.718 68.868 -0.045 0.000 1.274 84 T HN 0.792 nan 8.240 nan 0.000 0.569 85 E N 0.822 120.993 120.200 -0.048 0.000 2.112 85 E HA -0.108 4.237 4.350 -0.008 0.000 0.190 85 E C 2.114 178.701 176.600 -0.022 0.000 0.979 85 E CA 0.571 56.949 56.400 -0.037 0.000 0.814 85 E CB -0.163 29.518 29.700 -0.032 0.000 0.762 85 E HN 0.651 nan 8.360 nan 0.000 0.460 86 R N 0.699 121.186 120.500 -0.020 0.000 2.075 86 R HA 0.043 4.379 4.340 -0.008 0.000 0.226 86 R C 0.883 177.180 176.300 -0.006 0.000 1.114 86 R CA 0.706 56.798 56.100 -0.012 0.000 0.972 86 R CB -0.316 29.975 30.300 -0.014 0.000 0.869 86 R HN 0.034 nan 8.270 nan 0.000 0.437 87 Q N 1.829 121.624 119.800 -0.008 0.000 2.644 87 Q HA 0.428 4.763 4.340 -0.008 0.000 0.245 87 Q C -2.399 173.602 176.000 0.002 0.000 1.064 87 Q CA -1.985 53.821 55.803 0.005 0.000 0.860 87 Q CB 2.214 30.956 28.738 0.007 0.000 1.145 87 Q HN 0.224 nan 8.270 nan 0.000 0.515 88 P HA 0.517 nan 4.420 nan 0.000 0.290 88 P C -0.845 176.462 177.300 0.011 0.000 1.283 88 P CA -0.587 62.506 63.100 -0.011 0.000 0.869 88 P CB 1.663 33.351 31.700 -0.021 0.000 1.100 89 R N -1.258 119.235 120.500 -0.011 0.000 2.643 89 R HA 0.622 4.957 4.340 -0.008 0.000 0.269 89 R C -0.544 175.759 176.300 0.005 0.000 1.037 89 R CA -0.812 55.294 56.100 0.009 0.000 0.894 89 R CB 0.385 30.594 30.300 -0.152 0.000 1.238 89 R HN 0.344 nan 8.270 nan 0.000 0.459 90 T N -1.492 113.125 114.554 0.106 0.000 3.242 90 T HA 0.305 4.650 4.350 -0.008 0.000 0.253 90 T C -0.418 174.422 174.700 0.233 0.000 0.946 90 T CA -0.436 61.730 62.100 0.110 0.000 0.944 90 T CB -0.991 67.944 68.868 0.111 0.000 1.122 90 T HN 0.879 nan 8.240 nan 0.000 0.546 91 H N -1.226 117.926 119.070 0.137 0.000 3.014 91 H HA 0.684 5.234 4.556 -0.010 0.000 0.337 91 H C -1.358 174.017 175.328 0.077 0.000 1.320 91 H CA -1.529 54.543 56.048 0.039 0.000 1.128 91 H CB 0.843 30.497 29.762 -0.181 0.000 1.862 91 H HN 0.228 nan 8.280 nan 0.000 0.536 92 Y N -1.398 118.773 120.300 -0.215 0.000 2.715 92 Y HA 0.705 5.249 4.550 -0.009 0.000 0.331 92 Y C -2.027 173.599 175.900 -0.456 0.000 1.197 92 Y CA -1.744 56.124 58.100 -0.387 0.000 1.079 92 Y CB 1.104 39.336 38.460 -0.380 0.000 1.298 92 Y HN 0.656 nan 8.280 nan 0.000 0.477 93 Y N 0.728 121.013 120.300 -0.024 0.000 2.361 93 Y HA 0.722 5.268 4.550 -0.008 0.000 0.337 93 Y C -0.078 175.827 175.900 0.009 0.000 0.965 93 Y CA -1.222 56.818 58.100 -0.100 0.000 1.091 93 Y CB 2.218 40.614 38.460 -0.105 0.000 1.182 93 Y HN 0.922 nan 8.280 nan 0.000 0.450 94 A N 3.620 126.539 122.820 0.164 0.000 2.396 94 A HA 0.574 4.889 4.320 -0.008 0.000 0.279 94 A C -0.096 177.642 177.584 0.256 0.000 1.165 94 A CA -0.302 51.862 52.037 0.211 0.000 0.824 94 A CB -0.614 18.483 19.000 0.162 0.000 1.100 94 A HN 0.706 nan 8.150 nan 0.000 0.516 95 V N -0.487 119.557 119.914 0.216 0.000 3.113 95 V HA 0.962 5.077 4.120 -0.008 0.000 0.316 95 V C 0.075 176.261 176.094 0.153 0.000 1.125 95 V CA -0.572 61.837 62.300 0.183 0.000 1.026 95 V CB 1.729 33.618 31.823 0.110 0.000 1.080 95 V HN 1.490 nan 8.190 nan 0.000 0.444 96 A N 1.766 124.644 122.820 0.097 0.000 2.323 96 A HA 0.785 5.101 4.320 -0.008 0.000 0.305 96 A C -0.639 176.898 177.584 -0.078 0.000 1.275 96 A CA -0.527 51.493 52.037 -0.028 0.000 0.804 96 A CB 0.760 19.808 19.000 0.081 0.000 1.152 96 A HN 1.179 nan 8.150 nan 0.000 0.487 97 V N 3.319 123.151 119.914 -0.138 0.000 2.472 97 V HA 0.662 4.777 4.120 -0.008 0.000 0.290 97 V C 0.425 176.513 176.094 -0.011 0.000 1.037 97 V CA -0.303 61.962 62.300 -0.059 0.000 0.908 97 V CB 1.039 32.811 31.823 -0.084 0.000 0.985 97 V HN 0.997 nan 8.190 nan 0.000 0.454 98 V N 1.749 121.702 119.914 0.066 0.000 3.156 98 V HA 0.745 4.860 4.120 -0.008 0.000 0.310 98 V C -0.670 175.503 176.094 0.131 0.000 1.234 98 V CA -1.405 60.945 62.300 0.083 0.000 1.065 98 V CB 2.065 33.867 31.823 -0.035 0.000 1.088 98 V HN 0.639 nan 8.190 nan 0.000 0.451 99 K N 0.944 121.363 120.400 0.031 0.000 2.144 99 K HA 0.446 4.762 4.320 -0.008 0.000 0.270 99 K C -0.251 176.249 176.600 -0.166 0.000 1.005 99 K CA -0.347 55.864 56.287 -0.126 0.000 0.932 99 K CB 1.117 33.541 32.500 -0.127 0.000 1.021 99 K HN 0.808 nan 8.250 nan 0.000 0.462 100 K N 0.920 121.188 120.400 -0.221 0.000 2.298 100 K HA 0.260 4.576 4.320 -0.008 0.000 0.280 100 K C 0.456 176.969 176.600 -0.145 0.000 1.032 100 K CA 0.870 57.058 56.287 -0.165 0.000 0.958 100 K CB 0.480 32.889 32.500 -0.152 0.000 0.978 100 K HN 0.708 nan 8.250 nan 0.000 0.472 101 G N 2.327 111.051 108.800 -0.126 0.000 2.380 101 G HA2 -0.166 3.790 3.960 -0.008 0.000 0.197 101 G HA3 -0.166 3.790 3.960 -0.008 0.000 0.197 101 G C 0.382 175.224 174.900 -0.095 0.000 1.001 101 G CA -0.313 44.729 45.100 -0.097 0.000 0.668 101 G HN 0.934 nan 8.290 nan 0.000 0.483 102 G N 0.060 108.772 108.800 -0.147 0.000 2.599 102 G HA2 0.514 4.469 3.960 -0.008 0.000 0.264 102 G HA3 0.514 4.469 3.960 -0.008 0.000 0.264 102 G C 0.828 175.599 174.900 -0.215 0.000 1.200 102 G CA 0.966 45.956 45.100 -0.184 0.000 0.896 102 G HN 0.794 nan 8.290 nan 0.000 0.536 103 S N -0.911 114.698 115.700 -0.150 0.000 2.549 103 S HA 0.182 4.647 4.470 -0.008 0.000 0.225 103 S C 0.391 174.957 174.600 -0.056 0.000 1.039 103 S CA -0.477 57.672 58.200 -0.086 0.000 0.942 103 S CB 0.030 63.230 63.200 0.001 0.000 0.881 103 S HN 0.608 nan 8.310 nan 0.000 0.503 104 F N 2.430 122.371 119.950 -0.015 0.000 2.444 104 F HA 0.658 5.181 4.527 -0.007 0.000 0.331 104 F C 0.381 176.177 175.800 -0.006 0.000 1.167 104 F CA -0.559 57.433 58.000 -0.014 0.000 1.262 104 F CB 0.425 39.416 39.000 -0.017 0.000 1.196 104 F HN -0.149 nan 8.300 nan 0.000 0.583 105 Q N 1.486 121.413 119.800 0.210 0.000 2.814 105 Q HA 0.307 4.643 4.340 -0.008 0.000 0.283 105 Q C 0.830 176.945 176.000 0.192 0.000 1.071 105 Q CA -0.905 54.972 55.803 0.123 0.000 0.849 105 Q CB 1.256 30.032 28.738 0.062 0.000 1.437 105 Q HN 0.844 nan 8.270 nan 0.000 0.492 106 L N 1.767 123.077 121.223 0.146 0.000 2.127 106 L HA -0.187 4.148 4.340 -0.008 0.000 0.211 106 L C 1.519 178.434 176.870 0.075 0.000 1.089 106 L CA 2.327 57.271 54.840 0.172 0.000 0.757 106 L CB -0.621 41.543 42.059 0.175 0.000 0.899 106 L HN 0.810 nan 8.230 nan 0.000 0.434 107 N N -1.767 116.925 118.700 -0.012 0.000 2.467 107 N HA -0.089 4.646 4.740 -0.008 0.000 0.184 107 N C 0.607 175.901 175.510 -0.360 0.000 1.106 107 N CA 0.388 53.261 53.050 -0.294 0.000 0.892 107 N CB -0.063 38.409 38.487 -0.025 0.000 0.969 107 N HN 0.422 nan 8.380 nan 0.000 0.454 108 E N 0.405 120.537 120.200 -0.113 0.000 2.723 108 E HA 0.197 4.542 4.350 -0.008 0.000 0.219 108 E C 0.262 176.806 176.600 -0.093 0.000 1.060 108 E CA -0.196 56.155 56.400 -0.081 0.000 1.291 108 E CB 0.449 30.169 29.700 0.033 0.000 1.265 108 E HN 0.403 nan 8.360 nan 0.000 0.438 109 L N 0.406 121.578 121.223 -0.084 0.000 2.592 109 L HA 0.083 4.418 4.340 -0.008 0.000 0.227 109 L C 1.183 177.773 176.870 -0.466 0.000 1.127 109 L CA 0.100 54.895 54.840 -0.075 0.000 0.884 109 L CB 0.144 42.398 42.059 0.326 0.000 1.065 109 L HN 0.265 nan 8.230 nan 0.000 0.457 110 Q N 1.074 120.452 119.800 -0.702 0.000 2.274 110 Q HA 0.079 4.414 4.340 -0.008 0.000 0.280 110 Q C 1.071 176.710 176.000 -0.601 0.000 1.047 110 Q CA 1.046 56.209 55.803 -1.067 0.000 0.907 110 Q CB 0.530 28.904 28.738 -0.606 0.000 1.171 110 Q HN 0.428 nan 8.270 nan 0.000 0.381 111 G N 2.947 111.388 108.800 -0.598 0.000 2.159 111 G HA2 -0.248 3.707 3.960 -0.008 0.000 0.256 111 G HA3 -0.248 3.707 3.960 -0.008 0.000 0.256 111 G C -0.309 174.495 174.900 -0.161 0.000 0.977 111 G CA 0.143 45.077 45.100 -0.278 0.000 0.652 111 G HN 0.477 nan 8.290 nan 0.000 0.531 112 L N -0.196 120.945 121.223 -0.137 0.000 2.488 112 L HA 0.696 5.031 4.340 -0.008 0.000 0.249 112 L C 0.801 177.742 176.870 0.118 0.000 1.151 112 L CA -0.526 54.281 54.840 -0.055 0.000 0.806 112 L CB 0.648 42.589 42.059 -0.198 0.000 1.261 112 L HN 0.139 nan 8.230 nan 0.000 0.484 113 K N -0.135 120.274 120.400 0.015 0.000 2.213 113 K HA 0.491 4.807 4.320 -0.008 0.000 0.270 113 K C -0.719 175.833 176.600 -0.081 0.000 1.002 113 K CA -0.254 56.040 56.287 0.011 0.000 0.868 113 K CB 1.176 33.675 32.500 -0.001 0.000 1.093 113 K HN 0.665 nan 8.250 nan 0.000 0.454 114 S N 0.968 116.570 115.700 -0.163 0.000 2.532 114 S HA 0.583 5.048 4.470 -0.008 0.000 0.301 114 S C -0.460 174.094 174.600 -0.077 0.000 1.083 114 S CA -0.912 57.141 58.200 -0.245 0.000 1.025 114 S CB 1.009 63.878 63.200 -0.552 0.000 1.056 114 S HN 0.556 nan 8.310 nan 0.000 0.494 115 c N 3.331 121.826 118.600 -0.174 0.000 2.345 115 c HA 0.678 5.243 4.570 -0.008 0.000 0.323 115 c C -0.220 173.831 174.090 -0.065 0.000 1.276 115 c CA -0.603 55.685 56.329 -0.069 0.000 1.543 115 c CB -0.353 42.055 42.510 -0.169 0.000 2.211 115 c HN 0.905 nan 8.230 nan 0.000 0.493 116 H N 0.984 120.150 119.070 0.159 0.000 2.637 116 H HA 0.240 4.792 4.556 -0.008 0.000 0.363 116 H C 0.899 176.306 175.328 0.132 0.000 1.131 116 H CA -0.003 56.188 56.048 0.239 0.000 1.183 116 H CB 2.219 32.162 29.762 0.302 0.000 1.637 116 H HN 0.740 nan 8.280 nan 0.000 0.531 117 T N 0.167 114.828 114.554 0.178 0.000 2.833 117 T HA 0.085 4.430 4.350 -0.008 0.000 0.269 117 T C 0.991 175.655 174.700 -0.060 0.000 1.054 117 T CA 0.881 62.943 62.100 -0.063 0.000 1.135 117 T CB 0.169 68.876 68.868 -0.269 0.000 0.869 117 T HN 0.786 nan 8.240 nan 0.000 0.466 118 G N 0.104 109.007 108.800 0.172 0.000 2.328 118 G HA2 0.429 4.384 3.960 -0.008 0.000 0.295 118 G HA3 0.429 4.384 3.960 -0.008 0.000 0.295 118 G C -2.008 173.065 174.900 0.289 0.000 1.413 118 G CA -0.745 44.557 45.100 0.336 0.000 0.817 118 G HN 0.458 nan 8.290 nan 0.000 0.546 119 L N 0.169 121.513 121.223 0.200 0.000 2.331 119 L HA 0.770 5.105 4.340 -0.008 0.000 0.278 119 L C 1.347 178.064 176.870 -0.254 0.000 1.106 119 L CA 0.333 54.917 54.840 -0.427 0.000 0.824 119 L CB 0.616 42.344 42.059 -0.551 0.000 1.142 119 L HN 0.832 nan 8.230 nan 0.000 0.443 120 R N 1.316 121.547 120.500 -0.448 0.000 3.963 120 R HA -0.144 4.192 4.340 -0.008 0.000 0.394 120 R C -0.375 175.874 176.300 -0.086 0.000 1.131 120 R CA 0.910 56.898 56.100 -0.187 0.000 1.059 120 R CB -1.324 28.718 30.300 -0.430 0.000 1.614 120 R HN 0.622 nan 8.270 nan 0.000 0.546 121 R N -0.761 119.858 120.500 0.199 0.000 2.528 121 R HA 0.279 4.614 4.340 -0.008 0.000 0.271 121 R C 1.076 177.525 176.300 0.248 0.000 1.056 121 R CA 0.143 56.419 56.100 0.292 0.000 1.117 121 R CB 0.619 31.108 30.300 0.315 0.000 1.085 121 R HN 0.012 nan 8.270 nan 0.000 0.530 122 T N 1.359 116.050 114.554 0.230 0.000 2.639 122 T HA -0.134 4.212 4.350 -0.008 0.000 0.261 122 T C 1.676 176.477 174.700 0.169 0.000 1.053 122 T CA 1.942 64.151 62.100 0.182 0.000 1.158 122 T CB -0.098 68.875 68.868 0.176 0.000 0.863 122 T HN 0.719 nan 8.240 nan 0.000 0.413 123 A N 0.741 123.700 122.820 0.231 0.000 2.016 123 A HA 0.328 4.643 4.320 -0.008 0.000 0.217 123 A C 2.393 180.125 177.584 0.248 0.000 1.162 123 A CA 1.364 53.547 52.037 0.244 0.000 0.662 123 A CB -0.768 18.466 19.000 0.389 0.000 0.812 123 A HN 0.515 nan 8.150 nan 0.000 0.450 124 G N -2.780 106.167 108.800 0.245 0.000 2.777 124 G HA2 0.062 4.017 3.960 -0.008 0.000 0.211 124 G HA3 0.062 4.017 3.960 -0.008 0.000 0.211 124 G C 1.100 176.276 174.900 0.460 0.000 1.149 124 G CA 0.772 46.060 45.100 0.313 0.000 0.785 124 G HN 0.614 nan 8.290 nan 0.000 0.536 125 W N -0.021 121.335 121.300 0.093 0.000 5.014 125 W HA 0.040 4.695 4.660 -0.008 0.000 0.183 125 W C 1.536 178.019 176.519 -0.061 0.000 1.511 125 W CA 0.240 57.600 57.345 0.025 0.000 2.181 125 W CB -0.383 29.081 29.460 0.008 0.000 0.906 125 W HN 0.227 nan 8.180 nan 0.000 0.985 126 N N 1.066 119.754 118.700 -0.019 0.000 2.149 126 N HA -0.177 4.558 4.740 -0.008 0.000 0.188 126 N C 1.498 176.900 175.510 -0.180 0.000 1.019 126 N CA 2.124 55.089 53.050 -0.143 0.000 0.857 126 N CB -0.376 38.106 38.487 -0.009 0.000 0.997 126 N HN -0.113 nan 8.380 nan 0.000 0.426 127 V N 1.538 121.392 119.914 -0.100 0.000 2.283 127 V HA -0.083 4.032 4.120 -0.008 0.000 0.243 127 V C -0.858 175.146 176.094 -0.150 0.000 1.039 127 V CA 1.538 63.788 62.300 -0.083 0.000 1.016 127 V CB -1.201 30.624 31.823 0.003 0.000 0.650 127 V HN 0.263 nan 8.190 nan 0.000 0.449 128 P HA -0.087 nan 4.420 nan 0.000 0.221 128 P C 1.589 178.636 177.300 -0.422 0.000 1.150 128 P CA 1.287 64.139 63.100 -0.414 0.000 0.800 128 P CB -0.000 31.097 31.700 -1.005 0.000 0.787 129 I N -0.304 119.942 120.570 -0.540 0.000 2.876 129 I HA 0.039 4.204 4.170 -0.008 0.000 0.264 129 I C 2.464 178.335 176.117 -0.411 0.000 1.204 129 I CA 0.753 61.691 61.300 -0.603 0.000 1.485 129 I CB -2.036 35.335 38.000 -1.049 0.000 1.103 129 I HN -0.037 nan 8.210 nan 0.000 0.446 130 G N -0.068 108.542 108.800 -0.317 0.000 2.430 130 G HA2 -0.139 3.817 3.960 -0.008 0.000 0.216 130 G HA3 -0.139 3.817 3.960 -0.008 0.000 0.216 130 G C 1.632 176.432 174.900 -0.167 0.000 1.146 130 G CA 0.976 45.949 45.100 -0.212 0.000 0.793 130 G HN 0.315 nan 8.290 nan 0.000 0.537 131 T N 1.171 115.637 114.554 -0.146 0.000 2.851 131 T HA 0.079 4.425 4.350 -0.008 0.000 0.262 131 T C 2.236 176.884 174.700 -0.087 0.000 1.043 131 T CA 0.396 62.449 62.100 -0.079 0.000 1.140 131 T CB -0.107 68.758 68.868 -0.006 0.000 0.872 131 T HN 0.101 nan 8.240 nan 0.000 0.446 132 L N 0.631 121.787 121.223 -0.111 0.000 2.554 132 L HA 0.188 4.523 4.340 -0.008 0.000 0.226 132 L C 2.568 179.265 176.870 -0.289 0.000 1.137 132 L CA 0.173 54.965 54.840 -0.081 0.000 0.863 132 L CB -0.392 41.579 42.059 -0.145 0.000 0.985 132 L HN 0.152 nan 8.230 nan 0.000 0.451 133 R N 0.824 121.141 120.500 -0.305 0.000 2.196 133 R HA -0.234 4.101 4.340 -0.008 0.000 0.259 133 R C -0.526 175.590 176.300 -0.306 0.000 1.154 133 R CA 2.132 58.066 56.100 -0.277 0.000 0.976 133 R CB -1.009 29.179 30.300 -0.187 0.000 0.888 133 R HN 0.271 nan 8.270 nan 0.000 0.453 134 P HA -0.096 nan 4.420 nan 0.000 0.221 134 P C 0.346 177.340 177.300 -0.511 0.000 1.150 134 P CA 1.220 63.991 63.100 -0.548 0.000 0.800 134 P CB 0.078 31.292 31.700 -0.810 0.000 0.787 135 F N -2.157 117.701 119.950 -0.154 0.000 2.754 135 F HA 0.148 4.670 4.527 -0.009 0.000 0.297 135 F C 2.046 177.732 175.800 -0.190 0.000 1.122 135 F CA 0.158 58.086 58.000 -0.120 0.000 1.400 135 F CB -1.161 37.781 39.000 -0.097 0.000 1.117 135 F HN -0.214 nan 8.300 nan 0.000 0.587 136 L N 0.309 121.419 121.223 -0.189 0.000 2.083 136 L HA -0.187 4.148 4.340 -0.008 0.000 0.209 136 L C 0.392 177.264 176.870 0.004 0.000 1.083 136 L CA 1.359 56.082 54.840 -0.196 0.000 0.752 136 L CB -0.952 40.955 42.059 -0.254 0.000 0.899 136 L HN 0.305 nan 8.230 nan 0.000 0.433 137 N N -2.030 116.695 118.700 0.042 0.000 2.740 137 N HA -0.240 4.495 4.740 -0.008 0.000 0.248 137 N C -0.546 175.059 175.510 0.158 0.000 1.062 137 N CA 0.095 53.196 53.050 0.086 0.000 0.704 137 N CB -1.031 37.510 38.487 0.090 0.000 0.968 137 N HN 0.354 nan 8.380 nan 0.000 0.547 138 W N 1.726 122.993 121.300 -0.054 0.000 2.446 138 W HA 0.201 4.856 4.660 -0.008 0.000 0.316 138 W C 1.566 178.069 176.519 -0.028 0.000 1.376 138 W CA 0.132 57.452 57.345 -0.041 0.000 1.300 138 W CB 0.397 29.819 29.460 -0.063 0.000 1.351 138 W HN 0.149 nan 8.180 nan 0.000 0.530 139 T N 2.843 117.392 114.554 -0.007 0.000 3.051 139 T HA 0.193 4.538 4.350 -0.008 0.000 0.255 139 T C 1.007 175.490 174.700 -0.362 0.000 1.085 139 T CA 0.713 62.729 62.100 -0.139 0.000 1.109 139 T CB -0.407 68.448 68.868 -0.023 0.000 0.921 139 T HN 0.412 nan 8.240 nan 0.000 0.488 140 G N 2.670 111.107 108.800 -0.606 0.000 2.667 140 G HA2 0.503 4.458 3.960 -0.008 0.000 0.250 140 G HA3 0.503 4.458 3.960 -0.008 0.000 0.250 140 G C -2.447 171.705 174.900 -1.247 0.000 1.212 140 G CA -1.056 43.625 45.100 -0.698 0.000 0.874 140 G HN 0.331 nan 8.290 nan 0.000 0.561 141 P HA 0.222 nan 4.420 nan 0.000 0.276 141 P C -1.721 175.506 177.300 -0.122 0.000 1.261 141 P CA -1.110 61.877 63.100 -0.189 0.000 0.800 141 P CB 0.702 32.365 31.700 -0.061 0.000 1.066 142 P HA 0.006 nan 4.420 nan 0.000 0.239 142 P C 0.347 177.729 177.300 0.137 0.000 1.184 142 P CA 0.677 63.809 63.100 0.054 0.000 0.760 142 P CB 0.324 32.050 31.700 0.044 0.000 0.884 143 E N 2.149 122.452 120.200 0.170 0.000 2.316 143 E HA 0.152 4.498 4.350 -0.008 0.000 0.275 143 E C -2.079 174.838 176.600 0.528 0.000 1.029 143 E CA -2.213 54.371 56.400 0.307 0.000 0.871 143 E CB 0.850 30.738 29.700 0.314 0.000 1.022 143 E HN 0.130 nan 8.360 nan 0.000 0.418 144 P HA 0.063 nan 4.420 nan 0.000 0.276 144 P C 0.484 177.809 177.300 0.041 0.000 1.244 144 P CA -0.045 63.231 63.100 0.293 0.000 0.801 144 P CB 0.701 32.554 31.700 0.255 0.000 1.006 145 I N 0.567 120.949 120.570 -0.314 0.000 2.286 145 I HA -0.234 3.931 4.170 -0.008 0.000 0.248 145 I C 1.986 177.822 176.117 -0.467 0.000 1.115 145 I CA 1.745 62.540 61.300 -0.842 0.000 1.392 145 I CB -1.246 36.269 38.000 -0.808 0.000 1.065 145 I HN 0.287 nan 8.210 nan 0.000 0.418 146 E N 1.227 121.217 120.200 -0.351 0.000 2.204 146 E HA -0.132 4.214 4.350 -0.008 0.000 0.195 146 E C 2.350 178.685 176.600 -0.441 0.000 0.990 146 E CA 1.277 57.388 56.400 -0.481 0.000 0.821 146 E CB -0.345 28.594 29.700 -1.268 0.000 0.750 146 E HN 0.567 nan 8.360 nan 0.000 0.477 147 A N 0.771 123.445 122.820 -0.242 0.000 1.929 147 A HA 0.049 4.364 4.320 -0.008 0.000 0.216 147 A C 2.295 179.919 177.584 0.065 0.000 1.176 147 A CA 1.424 53.517 52.037 0.094 0.000 0.628 147 A CB -0.482 18.674 19.000 0.260 0.000 0.816 147 A HN 0.287 nan 8.150 nan 0.000 0.444 148 A N -0.636 122.157 122.820 -0.045 0.000 1.970 148 A HA 0.131 4.446 4.320 -0.008 0.000 0.216 148 A C 2.130 179.696 177.584 -0.029 0.000 1.170 148 A CA 1.443 53.461 52.037 -0.033 0.000 0.645 148 A CB -0.629 18.279 19.000 -0.153 0.000 0.816 148 A HN 0.318 nan 8.150 nan 0.000 0.447 149 V N -0.081 119.792 119.914 -0.068 0.000 2.427 149 V HA -0.191 3.924 4.120 -0.008 0.000 0.248 149 V C 2.991 179.213 176.094 0.214 0.000 1.051 149 V CA 1.714 64.044 62.300 0.050 0.000 1.048 149 V CB -1.085 30.780 31.823 0.071 0.000 0.666 149 V HN 0.573 nan 8.190 nan 0.000 0.456 150 A N -0.154 122.762 122.820 0.160 0.000 2.019 150 A HA -0.218 4.097 4.320 -0.008 0.000 0.219 150 A C 2.430 180.120 177.584 0.176 0.000 1.164 150 A CA 1.828 53.983 52.037 0.198 0.000 0.644 150 A CB -0.494 18.625 19.000 0.199 0.000 0.805 150 A HN 0.461 nan 8.150 nan 0.000 0.449 151 R N -1.962 118.625 120.500 0.145 0.000 2.075 151 R HA -0.039 4.296 4.340 -0.008 0.000 0.226 151 R C 1.924 178.284 176.300 0.099 0.000 1.114 151 R CA 1.288 57.459 56.100 0.118 0.000 0.972 151 R CB -0.360 30.011 30.300 0.118 0.000 0.869 151 R HN 0.473 nan 8.270 nan 0.000 0.437 152 F N 0.562 120.455 119.950 -0.094 0.000 2.084 152 F HA -0.005 4.517 4.527 -0.008 0.000 0.296 152 F C 0.176 175.775 175.800 -0.336 0.000 1.111 152 F CA 1.094 58.932 58.000 -0.269 0.000 1.224 152 F CB -0.073 38.645 39.000 -0.470 0.000 0.991 152 F HN -0.175 nan 8.300 nan 0.000 0.471 153 F N -0.146 119.871 119.950 0.110 0.000 2.397 153 F HA 0.275 4.797 4.527 -0.008 0.000 0.331 153 F C 1.604 177.412 175.800 0.013 0.000 1.090 153 F CA -0.401 57.605 58.000 0.010 0.000 1.065 153 F CB 0.950 40.054 39.000 0.173 0.000 1.184 153 F HN -0.300 nan 8.300 nan 0.000 0.499 154 S N 1.179 116.980 115.700 0.169 0.000 2.368 154 S HA 0.217 4.682 4.470 -0.008 0.000 0.225 154 S C 0.427 175.105 174.600 0.131 0.000 1.030 154 S CA 1.202 59.462 58.200 0.098 0.000 0.999 154 S CB -0.071 63.158 63.200 0.047 0.000 0.844 154 S HN 0.706 nan 8.310 nan 0.000 0.459 155 A N -0.243 122.674 122.820 0.162 0.000 2.594 155 A HA 0.701 5.016 4.320 -0.008 0.000 0.296 155 A C -0.744 176.929 177.584 0.148 0.000 1.061 155 A CA -0.652 51.472 52.037 0.146 0.000 0.689 155 A CB 1.313 20.374 19.000 0.102 0.000 1.280 155 A HN 0.183 nan 8.150 nan 0.000 0.406 156 S N -0.878 114.914 115.700 0.154 0.000 2.720 156 S HA 0.746 5.211 4.470 -0.008 0.000 0.287 156 S C -1.189 173.510 174.600 0.164 0.000 1.168 156 S CA -0.505 57.785 58.200 0.150 0.000 0.832 156 S CB 1.569 64.876 63.200 0.179 0.000 1.166 156 S HN 1.700 nan 8.310 nan 0.000 0.493 157 c N 2.230 120.951 118.600 0.202 0.000 2.407 157 c HA 0.754 5.319 4.570 -0.008 0.000 0.328 157 c C -1.335 172.899 174.090 0.240 0.000 1.137 157 c CA -0.137 56.322 56.329 0.216 0.000 1.390 157 c CB -1.039 41.626 42.510 0.259 0.000 1.989 157 c HN 0.604 nan 8.230 nan 0.000 0.432 158 V N 8.116 128.125 119.914 0.157 0.000 2.380 158 V HA 0.339 4.454 4.120 -0.008 0.000 0.272 158 V C -2.307 173.846 176.094 0.099 0.000 1.011 158 V CA -1.244 61.107 62.300 0.085 0.000 0.826 158 V CB 1.349 33.088 31.823 -0.139 0.000 1.040 158 V HN 0.687 nan 8.190 nan 0.000 0.441 159 P HA 0.259 nan 4.420 nan 0.000 0.263 159 P C 1.114 178.647 177.300 0.389 0.000 1.195 159 P CA 1.513 64.773 63.100 0.267 0.000 0.762 159 P CB 0.801 32.707 31.700 0.343 0.000 0.799 160 G N 2.147 111.107 108.800 0.266 0.000 2.213 160 G HA2 -0.160 3.795 3.960 -0.008 0.000 0.236 160 G HA3 -0.160 3.795 3.960 -0.008 0.000 0.236 160 G C 0.405 175.319 174.900 0.022 0.000 0.991 160 G CA -0.030 45.174 45.100 0.174 0.000 0.629 160 G HN 0.828 nan 8.290 nan 0.000 0.517 161 A N 0.287 123.112 122.820 0.008 0.000 2.340 161 A HA 0.531 4.846 4.320 -0.008 0.000 0.268 161 A C 0.260 177.911 177.584 0.111 0.000 1.100 161 A CA 0.216 52.250 52.037 -0.004 0.000 0.803 161 A CB 0.391 19.346 19.000 -0.075 0.000 1.043 161 A HN 0.297 nan 8.150 nan 0.000 0.488 162 D N 1.555 122.090 120.400 0.225 0.000 2.342 162 D HA 0.040 4.675 4.640 -0.008 0.000 0.260 162 D C 0.984 177.372 176.300 0.147 0.000 1.278 162 D CA 0.088 54.188 54.000 0.168 0.000 0.910 162 D CB 0.632 41.510 40.800 0.130 0.000 1.079 162 D HN 0.596 nan 8.370 nan 0.000 0.496 163 K N 2.348 122.795 120.400 0.078 0.000 2.283 163 K HA -0.052 4.263 4.320 -0.008 0.000 0.202 163 K C 1.762 178.364 176.600 0.004 0.000 1.048 163 K CA 0.551 56.874 56.287 0.061 0.000 0.948 163 K CB 0.074 32.604 32.500 0.051 0.000 0.742 163 K HN 0.305 nan 8.250 nan 0.000 0.458 164 G N 1.985 110.758 108.800 -0.046 0.000 2.464 164 G HA2 -0.266 3.689 3.960 -0.008 0.000 0.214 164 G HA3 -0.266 3.689 3.960 -0.008 0.000 0.214 164 G C 1.416 176.211 174.900 -0.175 0.000 1.218 164 G CA 0.532 45.579 45.100 -0.087 0.000 0.794 164 G HN 0.246 nan 8.290 nan 0.000 0.542 165 Q N -0.526 119.053 119.800 -0.369 0.000 2.137 165 Q HA 0.154 4.489 4.340 -0.008 0.000 0.198 165 Q C -0.111 175.490 176.000 -0.664 0.000 0.960 165 Q CA 0.631 56.026 55.803 -0.680 0.000 0.847 165 Q CB 0.097 28.052 28.738 -1.305 0.000 0.915 165 Q HN 0.513 nan 8.270 nan 0.000 0.448 166 F N -0.752 119.218 119.950 0.033 0.000 2.552 166 F HA 0.369 4.892 4.527 -0.007 0.000 0.369 166 F C -2.097 173.730 175.800 0.045 0.000 1.112 166 F CA -2.577 55.450 58.000 0.045 0.000 1.129 166 F CB 1.420 40.448 39.000 0.046 0.000 1.360 166 F HN -0.097 nan 8.300 nan 0.000 0.473 167 P HA -0.031 nan 4.420 nan 0.000 0.222 167 P C 0.582 177.961 177.300 0.132 0.000 1.153 167 P CA 1.058 64.227 63.100 0.115 0.000 0.798 167 P CB 0.238 31.982 31.700 0.073 0.000 0.796 168 N N -0.367 118.427 118.700 0.157 0.000 2.457 168 N HA -0.024 4.711 4.740 -0.008 0.000 0.180 168 N C 1.349 176.958 175.510 0.165 0.000 1.050 168 N CA 0.652 53.793 53.050 0.151 0.000 0.906 168 N CB -1.032 37.548 38.487 0.156 0.000 0.968 168 N HN 0.166 nan 8.380 nan 0.000 0.445 169 L N -0.899 120.429 121.223 0.175 0.000 2.554 169 L HA 0.111 4.446 4.340 -0.008 0.000 0.226 169 L C 0.621 177.569 176.870 0.129 0.000 1.137 169 L CA 0.288 55.216 54.840 0.147 0.000 0.863 169 L CB -0.048 42.075 42.059 0.108 0.000 0.985 169 L HN 0.298 nan 8.230 nan 0.000 0.451 170 c N -1.762 116.916 118.600 0.130 0.000 3.392 170 c HA 0.129 4.694 4.570 -0.008 0.000 0.301 170 c C 2.571 176.730 174.090 0.115 0.000 1.354 170 c CA -0.547 55.853 56.329 0.119 0.000 1.732 170 c CB -0.104 42.467 42.510 0.101 0.000 2.269 170 c HN 0.422 nan 8.230 nan 0.000 0.673 171 R N 1.176 121.745 120.500 0.115 0.000 2.103 171 R HA -0.099 4.237 4.340 -0.008 0.000 0.242 171 R C 1.485 177.851 176.300 0.110 0.000 1.142 171 R CA 1.480 57.642 56.100 0.102 0.000 0.960 171 R CB -0.161 30.198 30.300 0.098 0.000 0.858 171 R HN 0.507 nan 8.270 nan 0.000 0.439 172 L N -0.002 121.303 121.223 0.137 0.000 2.591 172 L HA 0.087 4.422 4.340 -0.008 0.000 0.228 172 L C 0.480 177.508 176.870 0.262 0.000 1.133 172 L CA -0.563 54.380 54.840 0.171 0.000 0.880 172 L CB 0.164 42.313 42.059 0.150 0.000 1.033 172 L HN 0.186 nan 8.230 nan 0.000 0.450 173 c N 1.062 119.789 118.600 0.211 0.000 2.642 173 c HA 0.203 4.769 4.570 -0.008 0.000 0.420 173 c C 1.783 175.881 174.090 0.012 0.000 1.349 173 c CA -0.136 56.309 56.329 0.193 0.000 1.821 173 c CB 0.543 43.138 42.510 0.141 0.000 2.637 173 c HN 0.545 nan 8.230 nan 0.000 0.605 174 A N 2.564 125.221 122.820 -0.273 0.000 2.308 174 A HA 0.429 4.744 4.320 -0.008 0.000 0.217 174 A C 1.195 178.631 177.584 -0.247 0.000 1.216 174 A CA 0.490 52.285 52.037 -0.404 0.000 0.864 174 A CB -0.404 18.033 19.000 -0.939 0.000 0.902 174 A HN 1.037 nan 8.150 nan 0.000 0.499 175 G N -0.646 108.061 108.800 -0.154 0.000 2.594 175 G HA2 0.398 4.353 3.960 -0.008 0.000 0.243 175 G HA3 0.398 4.353 3.960 -0.008 0.000 0.243 175 G C -0.208 174.654 174.900 -0.063 0.000 1.229 175 G CA 0.111 45.154 45.100 -0.095 0.000 0.843 175 G HN 0.098 nan 8.290 nan 0.000 0.578 176 T N 0.856 115.379 114.554 -0.051 0.000 2.771 176 T HA 0.526 4.871 4.350 -0.008 0.000 0.291 176 T C 1.183 175.868 174.700 -0.025 0.000 0.954 176 T CA 1.123 63.202 62.100 -0.035 0.000 1.045 176 T CB 0.701 69.549 68.868 -0.033 0.000 0.917 176 T HN 1.596 nan 8.240 nan 0.000 0.484 177 G N 4.004 112.794 108.800 -0.017 0.000 2.565 177 G HA2 -0.273 3.683 3.960 -0.008 0.000 0.295 177 G HA3 -0.273 3.683 3.960 -0.008 0.000 0.295 177 G C 0.907 175.802 174.900 -0.009 0.000 1.165 177 G CA 0.236 45.330 45.100 -0.011 0.000 0.977 177 G HN 0.631 nan 8.290 nan 0.000 0.546 178 E N 1.653 121.847 120.200 -0.009 0.000 2.418 178 E HA -0.030 4.315 4.350 -0.008 0.000 0.197 178 E C 1.939 178.532 176.600 -0.011 0.000 1.026 178 E CA 0.708 57.104 56.400 -0.008 0.000 0.862 178 E CB -0.191 29.504 29.700 -0.008 0.000 0.799 178 E HN 0.461 nan 8.360 nan 0.000 0.518 179 N N 0.960 119.649 118.700 -0.019 0.000 2.398 179 N HA -0.038 4.697 4.740 -0.008 0.000 0.188 179 N C 0.468 175.963 175.510 -0.025 0.000 1.122 179 N CA 0.179 53.212 53.050 -0.028 0.000 0.866 179 N CB 0.382 38.847 38.487 -0.037 0.000 0.970 179 N HN 0.062 nan 8.380 nan 0.000 0.462 180 K N 0.590 120.982 120.400 -0.013 0.000 2.339 180 K HA 0.064 4.379 4.320 -0.008 0.000 0.286 180 K C 0.288 176.900 176.600 0.020 0.000 1.050 180 K CA 0.046 56.331 56.287 -0.004 0.000 0.956 180 K CB 0.634 33.135 32.500 0.001 0.000 0.990 180 K HN 0.141 nan 8.250 nan 0.000 0.475 181 c N 2.678 121.303 118.600 0.041 0.000 4.465 181 c HA -0.196 4.369 4.570 -0.008 0.000 0.274 181 c C 0.477 174.607 174.090 0.066 0.000 1.337 181 c CA 0.364 56.736 56.329 0.072 0.000 1.822 181 c CB -2.264 40.293 42.510 0.079 0.000 1.357 181 c HN 0.882 nan 8.230 nan 0.000 0.753 182 A N -0.162 122.671 122.820 0.021 0.000 2.371 182 A HA 0.574 4.890 4.320 -0.008 0.000 0.257 182 A C -0.320 177.215 177.584 -0.083 0.000 1.089 182 A CA 0.085 52.112 52.037 -0.018 0.000 0.794 182 A CB 0.074 19.034 19.000 -0.067 0.000 1.029 182 A HN 1.016 nan 8.150 nan 0.000 0.488 183 F N 3.169 122.960 119.950 -0.264 0.000 2.509 183 F HA 0.438 4.960 4.527 -0.008 0.000 0.344 183 F C 0.758 176.029 175.800 -0.883 0.000 1.197 183 F CA 0.802 58.511 58.000 -0.486 0.000 1.294 183 F CB -0.174 38.712 39.000 -0.189 0.000 1.643 183 F HN 0.732 nan 8.300 nan 0.000 0.596 184 S N -0.337 114.596 115.700 -1.278 0.000 2.656 184 S HA 0.194 4.659 4.470 -0.008 0.000 0.265 184 S C 0.494 174.711 174.600 -0.637 0.000 1.132 184 S CA -0.184 57.477 58.200 -0.898 0.000 0.819 184 S CB 0.622 63.615 63.200 -0.345 0.000 1.119 184 S HN 0.226 nan 8.310 nan 0.000 0.476 185 S N 0.141 115.717 115.700 -0.208 0.000 2.555 185 S HA -0.021 4.444 4.470 -0.008 0.000 0.230 185 S C 1.148 175.738 174.600 -0.018 0.000 0.978 185 S CA 0.401 58.607 58.200 0.010 0.000 0.934 185 S CB -0.473 62.756 63.200 0.047 0.000 0.766 185 S HN 0.608 nan 8.310 nan 0.000 0.533 186 Q N 0.922 120.678 119.800 -0.072 0.000 2.378 186 Q HA 0.185 4.520 4.340 -0.008 0.000 0.205 186 Q C 0.463 176.430 176.000 -0.056 0.000 0.954 186 Q CA 0.731 56.500 55.803 -0.056 0.000 0.901 186 Q CB -0.298 28.404 28.738 -0.060 0.000 0.981 186 Q HN 0.723 nan 8.270 nan 0.000 0.483 187 E N 1.746 121.911 120.200 -0.058 0.000 2.146 187 E HA 0.163 4.508 4.350 -0.008 0.000 0.282 187 E C -2.124 174.485 176.600 0.015 0.000 0.989 187 E CA -2.585 53.794 56.400 -0.034 0.000 0.799 187 E CB 1.384 31.081 29.700 -0.006 0.000 1.088 187 E HN -0.178 nan 8.360 nan 0.000 0.397 188 P HA -0.040 nan 4.420 nan 0.000 0.233 188 P C -0.214 177.156 177.300 0.118 0.000 1.167 188 P CA 0.731 63.804 63.100 -0.044 0.000 0.770 188 P CB 0.126 31.713 31.700 -0.188 0.000 0.837 189 Y N -1.823 118.524 120.300 0.079 0.000 2.625 189 Y HA 0.302 4.847 4.550 -0.008 0.000 0.285 189 Y C 0.577 176.535 175.900 0.096 0.000 1.168 189 Y CA -2.085 56.057 58.100 0.070 0.000 1.250 189 Y CB -1.074 37.425 38.460 0.066 0.000 1.130 189 Y HN -0.107 nan 8.280 nan 0.000 0.526 190 F N 0.252 120.256 119.950 0.090 0.000 2.375 190 F HA 0.520 5.043 4.527 -0.007 0.000 0.333 190 F C 0.996 176.766 175.800 -0.050 0.000 1.104 190 F CA -0.060 57.916 58.000 -0.039 0.000 1.149 190 F CB 0.769 39.692 39.000 -0.129 0.000 1.190 190 F HN 0.030 nan 8.300 nan 0.000 0.533 191 S N 3.152 118.187 115.700 -1.109 0.000 3.740 191 S HA -0.286 4.179 4.470 -0.008 0.000 0.637 191 S C 0.601 174.990 174.600 -0.352 0.000 2.126 191 S CA 0.491 58.137 58.200 -0.923 0.000 2.309 191 S CB -1.193 61.447 63.200 -0.933 0.000 0.330 191 S HN 0.781 nan 8.310 nan 0.000 1.786 192 Y N 0.866 121.032 120.300 -0.224 0.000 2.181 192 Y HA -0.055 4.490 4.550 -0.007 0.000 0.288 192 Y C 2.911 178.776 175.900 -0.058 0.000 1.146 192 Y CA 1.770 59.794 58.100 -0.126 0.000 1.164 192 Y CB -0.699 37.667 38.460 -0.157 0.000 0.982 192 Y HN 0.450 nan 8.280 nan 0.000 0.515 193 S N -0.689 115.074 115.700 0.106 0.000 2.436 193 S HA -0.033 4.433 4.470 -0.008 0.000 0.228 193 S C 2.275 176.942 174.600 0.111 0.000 1.014 193 S CA 0.822 59.093 58.200 0.118 0.000 0.950 193 S CB -0.534 62.715 63.200 0.082 0.000 0.784 193 S HN 0.626 nan 8.310 nan 0.000 0.504 194 G N 1.131 109.979 108.800 0.080 0.000 2.396 194 G HA2 0.078 4.033 3.960 -0.008 0.000 0.214 194 G HA3 0.078 4.033 3.960 -0.008 0.000 0.214 194 G C 1.513 176.465 174.900 0.086 0.000 1.166 194 G CA 0.679 45.868 45.100 0.150 0.000 0.793 194 G HN 0.520 nan 8.290 nan 0.000 0.533 195 A N 0.374 123.213 122.820 0.031 0.000 1.930 195 A HA 0.104 4.420 4.320 -0.008 0.000 0.217 195 A C 2.118 179.678 177.584 -0.040 0.000 1.175 195 A CA 1.374 53.395 52.037 -0.027 0.000 0.627 195 A CB -0.498 18.514 19.000 0.019 0.000 0.815 195 A HN 0.341 nan 8.150 nan 0.000 0.443 196 F N 0.602 120.467 119.950 -0.142 0.000 2.259 196 F HA -0.012 4.511 4.527 -0.007 0.000 0.298 196 F C 2.045 177.736 175.800 -0.182 0.000 1.088 196 F CA 1.647 59.536 58.000 -0.185 0.000 1.358 196 F CB -0.124 38.764 39.000 -0.188 0.000 1.040 196 F HN 0.151 nan 8.300 nan 0.000 0.505 197 K N -0.485 119.775 120.400 -0.233 0.000 2.217 197 K HA -0.177 4.138 4.320 -0.008 0.000 0.202 197 K C 2.383 178.802 176.600 -0.303 0.000 1.051 197 K CA 1.180 57.319 56.287 -0.248 0.000 0.952 197 K CB -0.752 31.751 32.500 0.005 0.000 0.736 197 K HN 0.449 nan 8.250 nan 0.000 0.453 198 c N 0.875 119.125 118.600 -0.583 0.000 2.450 198 c HA -0.024 4.541 4.570 -0.008 0.000 0.279 198 c C 2.487 176.329 174.090 -0.415 0.000 1.335 198 c CA 0.272 56.035 56.329 -0.943 0.000 1.749 198 c CB -0.837 40.937 42.510 -1.227 0.000 1.963 198 c HN 0.534 nan 8.230 nan 0.000 0.501 199 L N 1.531 122.566 121.223 -0.314 0.000 2.049 199 L HA 0.109 4.444 4.340 -0.008 0.000 0.203 199 L C 2.747 179.530 176.870 -0.145 0.000 1.074 199 L CA 1.828 56.561 54.840 -0.179 0.000 0.749 199 L CB -0.895 41.101 42.059 -0.105 0.000 0.907 199 L HN 0.228 nan 8.230 nan 0.000 0.439 200 R N -0.347 119.979 120.500 -0.290 0.000 2.120 200 R HA -0.138 4.197 4.340 -0.008 0.000 0.234 200 R C 1.727 177.970 176.300 -0.095 0.000 1.123 200 R CA 1.375 57.361 56.100 -0.190 0.000 0.975 200 R CB -0.427 29.645 30.300 -0.379 0.000 0.866 200 R HN 0.395 nan 8.270 nan 0.000 0.446 201 D N -1.137 119.205 120.400 -0.096 0.000 2.183 201 D HA 0.003 4.638 4.640 -0.008 0.000 0.203 201 D C 1.235 177.528 176.300 -0.012 0.000 0.969 201 D CA 1.542 55.531 54.000 -0.019 0.000 0.842 201 D CB 0.180 41.017 40.800 0.062 0.000 0.957 201 D HN 0.431 nan 8.370 nan 0.000 0.484 202 G N -0.575 108.203 108.800 -0.037 0.000 2.163 202 G HA2 -0.220 3.735 3.960 -0.008 0.000 0.213 202 G HA3 -0.220 3.735 3.960 -0.008 0.000 0.213 202 G C 1.134 176.026 174.900 -0.013 0.000 0.991 202 G CA 0.598 45.687 45.100 -0.019 0.000 0.653 202 G HN 0.474 nan 8.290 nan 0.000 0.518 203 A N -0.307 122.498 122.820 -0.024 0.000 2.016 203 A HA 0.618 4.933 4.320 -0.008 0.000 0.217 203 A C 1.579 179.146 177.584 -0.028 0.000 1.162 203 A CA 2.095 54.130 52.037 -0.002 0.000 0.662 203 A CB -0.023 19.007 19.000 0.049 0.000 0.812 203 A HN 1.863 nan 8.150 nan 0.000 0.450 204 G N -1.650 107.106 108.800 -0.073 0.000 2.533 204 G HA2 0.475 4.430 3.960 -0.008 0.000 0.304 204 G HA3 0.475 4.430 3.960 -0.008 0.000 0.304 204 G C -0.640 174.229 174.900 -0.051 0.000 1.263 204 G CA -0.182 44.874 45.100 -0.073 0.000 0.964 204 G HN 0.039 nan 8.290 nan 0.000 0.479 205 D N -0.787 119.588 120.400 -0.041 0.000 2.379 205 D HA 0.106 4.741 4.640 -0.008 0.000 0.208 205 D C 0.213 176.556 176.300 0.071 0.000 1.065 205 D CA 0.467 54.489 54.000 0.038 0.000 0.848 205 D CB 1.804 42.593 40.800 -0.019 0.000 0.949 205 D HN 0.173 nan 8.370 nan 0.000 0.509 206 V N 0.236 120.098 119.914 -0.086 0.000 2.924 206 V HA 0.623 4.738 4.120 -0.008 0.000 0.300 206 V C -1.894 173.921 176.094 -0.465 0.000 1.227 206 V CA -0.734 61.425 62.300 -0.235 0.000 0.954 206 V CB 2.023 33.691 31.823 -0.259 0.000 1.055 206 V HN 0.057 nan 8.190 nan 0.000 0.429 207 A N 5.928 128.457 122.820 -0.485 0.000 2.330 207 A HA 0.889 5.204 4.320 -0.008 0.000 0.313 207 A C -1.343 175.927 177.584 -0.524 0.000 1.124 207 A CA -0.369 51.420 52.037 -0.414 0.000 0.774 207 A CB 1.009 19.934 19.000 -0.125 0.000 1.198 207 A HN 0.768 nan 8.150 nan 0.000 0.465 208 F N 3.745 123.626 119.950 -0.114 0.000 2.334 208 F HA 0.574 5.096 4.527 -0.009 0.000 0.367 208 F C 0.652 176.472 175.800 0.034 0.000 1.115 208 F CA -0.274 57.700 58.000 -0.043 0.000 1.116 208 F CB 0.523 39.467 39.000 -0.094 0.000 1.230 208 F HN 0.588 nan 8.300 nan 0.000 0.484 209 I N 0.081 120.771 120.570 0.199 0.000 3.673 209 I HA 0.688 4.853 4.170 -0.008 0.000 0.294 209 I C -0.843 175.417 176.117 0.238 0.000 1.163 209 I CA -1.747 59.695 61.300 0.237 0.000 1.138 209 I CB 1.943 40.003 38.000 0.100 0.000 1.348 209 I HN 0.319 nan 8.210 nan 0.000 0.455 210 R N 0.495 121.077 120.500 0.138 0.000 2.782 210 R HA 0.370 4.706 4.340 -0.008 0.000 0.258 210 R C 0.722 176.919 176.300 -0.172 0.000 1.055 210 R CA -0.453 55.653 56.100 0.009 0.000 1.065 210 R CB 0.911 31.107 30.300 -0.173 0.000 1.172 210 R HN 0.695 nan 8.270 nan 0.000 0.510 211 E N 0.907 120.985 120.200 -0.203 0.000 2.265 211 E HA -0.177 4.168 4.350 -0.008 0.000 0.196 211 E C 0.751 177.130 176.600 -0.369 0.000 0.996 211 E CA 1.942 58.101 56.400 -0.402 0.000 0.832 211 E CB -0.098 29.064 29.700 -0.896 0.000 0.756 211 E HN 0.695 nan 8.360 nan 0.000 0.491 212 S N -0.586 114.906 115.700 -0.347 0.000 2.517 212 S HA 0.059 4.524 4.470 -0.008 0.000 0.214 212 S C 1.756 176.221 174.600 -0.224 0.000 0.991 212 S CA 0.421 58.509 58.200 -0.187 0.000 0.906 212 S CB -0.124 62.901 63.200 -0.293 0.000 0.789 212 S HN 0.184 nan 8.310 nan 0.000 0.513 213 T N 2.164 116.488 114.554 -0.384 0.000 2.759 213 T HA -0.065 4.280 4.350 -0.008 0.000 0.269 213 T C 1.736 176.109 174.700 -0.545 0.000 1.042 213 T CA 1.396 63.248 62.100 -0.413 0.000 1.140 213 T CB -0.610 68.016 68.868 -0.403 0.000 0.864 213 T HN 0.302 nan 8.240 nan 0.000 0.455 214 V N 0.421 119.837 119.914 -0.830 0.000 2.548 214 V HA -0.028 4.088 4.120 -0.008 0.000 0.249 214 V C 1.771 177.532 176.094 -0.556 0.000 1.055 214 V CA 1.398 63.123 62.300 -0.958 0.000 1.065 214 V CB -0.613 30.518 31.823 -1.152 0.000 0.681 214 V HN 0.444 nan 8.190 nan 0.000 0.462 215 F N 0.501 120.319 119.950 -0.219 0.000 2.416 215 F HA 0.104 4.627 4.527 -0.006 0.000 0.296 215 F C 2.337 178.076 175.800 -0.102 0.000 1.099 215 F CA 1.171 59.098 58.000 -0.123 0.000 1.427 215 F CB -0.274 38.657 39.000 -0.115 0.000 1.079 215 F HN 0.223 nan 8.300 nan 0.000 0.536 216 E N -0.174 120.040 120.200 0.023 0.000 2.230 216 E HA -0.101 4.244 4.350 -0.008 0.000 0.192 216 E C 1.144 177.744 176.600 0.000 0.000 0.987 216 E CA 0.920 57.316 56.400 -0.006 0.000 0.841 216 E CB -0.004 29.660 29.700 -0.060 0.000 0.783 216 E HN 0.254 nan 8.360 nan 0.000 0.481 217 D N -0.114 120.283 120.400 -0.006 0.000 2.301 217 D HA 0.069 4.704 4.640 -0.008 0.000 0.206 217 D C 0.088 176.436 176.300 0.080 0.000 0.979 217 D CA 0.558 54.599 54.000 0.068 0.000 0.874 217 D CB 0.505 41.420 40.800 0.193 0.000 0.968 217 D HN 0.039 nan 8.370 nan 0.000 0.510 218 L N 1.381 122.643 121.223 0.066 0.000 2.295 218 L HA 0.247 4.582 4.340 -0.008 0.000 0.281 218 L C 0.929 177.837 176.870 0.064 0.000 1.018 218 L CA -0.293 54.589 54.840 0.070 0.000 0.841 218 L CB 1.787 43.896 42.059 0.083 0.000 1.218 218 L HN -0.122 nan 8.230 nan 0.000 0.424 219 S N -0.352 115.384 115.700 0.060 0.000 2.470 219 S HA -0.015 4.450 4.470 -0.008 0.000 0.225 219 S C 0.583 175.221 174.600 0.062 0.000 1.006 219 S CA -0.132 58.103 58.200 0.060 0.000 0.934 219 S CB 0.116 63.341 63.200 0.042 0.000 0.778 219 S HN 0.614 nan 8.310 nan 0.000 0.517 220 D N 2.437 122.872 120.400 0.059 0.000 2.308 220 D HA 0.087 4.723 4.640 -0.008 0.000 0.251 220 D C 1.021 177.363 176.300 0.070 0.000 1.127 220 D CA -0.087 53.946 54.000 0.055 0.000 0.876 220 D CB 1.295 42.124 40.800 0.048 0.000 1.176 220 D HN 0.531 nan 8.370 nan 0.000 0.446 221 E N 2.695 122.936 120.200 0.067 0.000 2.216 221 E HA -0.069 4.276 4.350 -0.008 0.000 0.192 221 E C 1.478 178.118 176.600 0.066 0.000 0.988 221 E CA 0.581 57.028 56.400 0.078 0.000 0.834 221 E CB 0.001 29.743 29.700 0.069 0.000 0.772 221 E HN 0.349 nan 8.360 nan 0.000 0.479 222 A N 1.540 124.391 122.820 0.051 0.000 2.014 222 A HA -0.126 4.190 4.320 -0.008 0.000 0.218 222 A C 1.966 179.576 177.584 0.044 0.000 1.163 222 A CA 1.060 53.120 52.037 0.038 0.000 0.652 222 A CB -0.254 18.762 19.000 0.026 0.000 0.808 222 A HN 0.226 nan 8.150 nan 0.000 0.449 223 E N -0.493 119.746 120.200 0.065 0.000 2.107 223 E HA -0.087 4.259 4.350 -0.008 0.000 0.191 223 E C 2.154 178.855 176.600 0.168 0.000 0.982 223 E CA 0.461 56.918 56.400 0.096 0.000 0.809 223 E CB -0.111 29.648 29.700 0.097 0.000 0.756 223 E HN 0.471 nan 8.360 nan 0.000 0.459 224 R N 0.746 121.330 120.500 0.141 0.000 2.189 224 R HA -0.111 4.225 4.340 -0.008 0.000 0.223 224 R C 0.906 177.290 176.300 0.140 0.000 1.092 224 R CA 1.058 57.248 56.100 0.150 0.000 0.989 224 R CB 0.014 30.354 30.300 0.066 0.000 0.876 224 R HN 0.105 nan 8.270 nan 0.000 0.457 225 D N 0.011 120.460 120.400 0.081 0.000 2.363 225 D HA -0.051 4.584 4.640 -0.008 0.000 0.226 225 D C 0.706 176.987 176.300 -0.032 0.000 1.020 225 D CA 0.621 54.641 54.000 0.033 0.000 0.892 225 D CB 0.281 41.092 40.800 0.019 0.000 0.900 225 D HN 0.245 nan 8.370 nan 0.000 0.531 226 E N -0.773 119.373 120.200 -0.090 0.000 2.489 226 E HA 0.031 4.376 4.350 -0.008 0.000 0.193 226 E C -0.471 175.765 176.600 -0.605 0.000 1.057 226 E CA 0.182 56.382 56.400 -0.332 0.000 0.866 226 E CB 0.389 29.834 29.700 -0.424 0.000 0.916 226 E HN 0.352 nan 8.360 nan 0.000 0.500 227 Y N 0.345 120.635 120.300 -0.017 0.000 2.536 227 Y HA 0.332 4.877 4.550 -0.009 0.000 0.347 227 Y C 0.038 175.911 175.900 -0.045 0.000 1.000 227 Y CA -1.193 56.895 58.100 -0.020 0.000 1.051 227 Y CB 1.685 40.159 38.460 0.022 0.000 1.259 227 Y HN -0.135 nan 8.280 nan 0.000 0.468 228 E N 1.005 121.260 120.200 0.092 0.000 2.458 228 E HA 0.683 5.028 4.350 -0.008 0.000 0.278 228 E C -1.820 174.790 176.600 0.017 0.000 1.004 228 E CA -1.109 55.306 56.400 0.026 0.000 0.823 228 E CB 2.191 31.876 29.700 -0.025 0.000 1.396 228 E HN 0.394 nan 8.360 nan 0.000 0.463 229 L N 0.636 121.863 121.223 0.007 0.000 2.375 229 L HA 0.471 4.806 4.340 -0.008 0.000 0.268 229 L C -0.396 176.474 176.870 -0.000 0.000 1.058 229 L CA -1.135 53.712 54.840 0.012 0.000 0.803 229 L CB 0.789 42.874 42.059 0.044 0.000 1.212 229 L HN 0.352 nan 8.230 nan 0.000 0.451 230 L N 1.381 122.615 121.223 0.019 0.000 2.276 230 L HA 0.369 4.704 4.340 -0.008 0.000 0.286 230 L C -0.528 176.376 176.870 0.056 0.000 1.024 230 L CA -0.477 54.379 54.840 0.027 0.000 0.826 230 L CB 1.258 43.355 42.059 0.064 0.000 1.211 230 L HN 0.697 nan 8.230 nan 0.000 0.422 231 c N 3.582 122.203 118.600 0.036 0.000 2.422 231 c HA 0.298 4.863 4.570 -0.008 0.000 0.364 231 c C -0.782 173.335 174.090 0.045 0.000 1.251 231 c CA -1.016 55.333 56.329 0.032 0.000 2.441 231 c CB 0.579 43.091 42.510 0.004 0.000 2.393 231 c HN 0.594 nan 8.230 nan 0.000 0.606 232 P HA -0.000 nan 4.420 nan 0.000 0.245 232 P C 0.313 177.634 177.300 0.036 0.000 1.212 232 P CA 1.164 64.290 63.100 0.042 0.000 0.774 232 P CB -0.113 31.598 31.700 0.018 0.000 0.999 233 D N -1.239 119.173 120.400 0.020 0.000 2.340 233 D HA -0.015 4.620 4.640 -0.008 0.000 0.217 233 D C -0.112 176.204 176.300 0.027 0.000 1.081 233 D CA -0.633 53.378 54.000 0.018 0.000 0.842 233 D CB -1.309 39.492 40.800 0.001 0.000 0.934 233 D HN 0.025 nan 8.370 nan 0.000 0.511 234 N N -0.244 118.479 118.700 0.039 0.000 2.780 234 N HA -0.143 4.592 4.740 -0.008 0.000 0.247 234 N C -0.933 174.588 175.510 0.018 0.000 1.076 234 N CA 0.901 53.976 53.050 0.042 0.000 0.688 234 N CB -1.432 37.087 38.487 0.052 0.000 0.957 234 N HN 0.578 nan 8.380 nan 0.000 0.551 235 T N -2.842 111.717 114.554 0.007 0.000 2.906 235 T HA 0.693 5.038 4.350 -0.008 0.000 0.295 235 T C -0.229 174.459 174.700 -0.020 0.000 1.075 235 T CA -0.983 61.111 62.100 -0.010 0.000 1.005 235 T CB 2.368 71.229 68.868 -0.012 0.000 1.136 235 T HN 0.162 nan 8.240 nan 0.000 0.498 236 R N 0.635 121.112 120.500 -0.039 0.000 2.532 236 R HA 0.787 5.122 4.340 -0.008 0.000 0.295 236 R C -0.577 175.702 176.300 -0.035 0.000 0.968 236 R CA -0.869 55.201 56.100 -0.051 0.000 0.916 236 R CB 1.633 31.878 30.300 -0.093 0.000 1.124 236 R HN 0.621 nan 8.270 nan 0.000 0.463 237 K N 1.610 121.996 120.400 -0.023 0.000 2.533 237 K HA 0.434 4.749 4.320 -0.008 0.000 0.272 237 K C -2.772 173.828 176.600 -0.001 0.000 0.985 237 K CA -2.037 54.242 56.287 -0.014 0.000 0.876 237 K CB 2.463 34.956 32.500 -0.011 0.000 1.452 237 K HN 0.252 nan 8.250 nan 0.000 0.439 238 P HA -0.039 nan 4.420 nan 0.000 0.272 238 P C 0.718 178.053 177.300 0.058 0.000 1.230 238 P CA -0.522 62.594 63.100 0.026 0.000 0.788 238 P CB 0.582 32.298 31.700 0.027 0.000 0.949 239 V N -0.563 119.392 119.914 0.068 0.000 2.688 239 V HA -0.243 3.872 4.120 -0.008 0.000 0.256 239 V C 1.004 177.300 176.094 0.338 0.000 1.084 239 V CA 2.310 64.659 62.300 0.081 0.000 1.103 239 V CB -1.793 29.951 31.823 -0.132 0.000 0.688 239 V HN 0.538 nan 8.190 nan 0.000 0.480 240 D N -0.627 119.979 120.400 0.343 0.000 2.340 240 D HA -0.005 4.631 4.640 -0.008 0.000 0.220 240 D C 1.284 177.573 176.300 -0.018 0.000 1.039 240 D CA 0.133 54.346 54.000 0.356 0.000 0.866 240 D CB -0.182 40.748 40.800 0.216 0.000 0.913 240 D HN 0.342 nan 8.370 nan 0.000 0.523 241 K N 0.944 121.338 120.400 -0.010 0.000 2.811 241 K HA 0.131 4.446 4.320 -0.008 0.000 0.217 241 K C 0.377 176.895 176.600 -0.136 0.000 1.115 241 K CA -0.385 55.815 56.287 -0.144 0.000 1.179 241 K CB -0.450 32.009 32.500 -0.068 0.000 0.994 241 K HN 0.397 nan 8.250 nan 0.000 0.464 242 F N 0.527 120.456 119.950 -0.036 0.000 2.216 242 F HA -0.064 4.462 4.527 -0.002 0.000 0.300 242 F C 1.403 177.115 175.800 -0.146 0.000 1.085 242 F CA 0.784 58.734 58.000 -0.083 0.000 1.326 242 F CB -0.427 38.505 39.000 -0.113 0.000 1.027 242 F HN -0.100 nan 8.300 nan 0.000 0.497 243 K N 0.034 120.145 120.400 -0.482 0.000 2.365 243 K HA -0.063 4.252 4.320 -0.008 0.000 0.199 243 K C 0.493 177.088 176.600 -0.010 0.000 1.045 243 K CA 1.185 57.307 56.287 -0.275 0.000 0.962 243 K CB -0.215 32.076 32.500 -0.349 0.000 0.759 243 K HN 0.311 nan 8.250 nan 0.000 0.469 244 D N -0.565 119.788 120.400 -0.078 0.000 2.433 244 D HA 0.034 4.669 4.640 -0.008 0.000 0.211 244 D C -0.378 175.879 176.300 -0.072 0.000 1.114 244 D CA 0.197 54.156 54.000 -0.069 0.000 0.837 244 D CB 0.569 41.321 40.800 -0.079 0.000 0.984 244 D HN 0.034 nan 8.370 nan 0.000 0.505 245 c N 2.938 121.526 118.600 -0.019 0.000 3.452 245 c HA 0.293 4.858 4.570 -0.008 0.000 0.251 245 c C -0.831 173.317 174.090 0.097 0.000 1.160 245 c CA -0.464 55.863 56.329 -0.003 0.000 1.328 245 c CB -1.093 41.430 42.510 0.021 0.000 1.819 245 c HN 0.377 nan 8.230 nan 0.000 0.543 246 H N 1.537 120.662 119.070 0.092 0.000 2.946 246 H HA 0.446 4.996 4.556 -0.010 0.000 0.365 246 H C -0.188 175.226 175.328 0.142 0.000 1.197 246 H CA -0.840 55.297 56.048 0.148 0.000 1.131 246 H CB 0.995 30.899 29.762 0.237 0.000 1.849 246 H HN 0.312 nan 8.280 nan 0.000 0.555 247 L N 0.302 121.713 121.223 0.313 0.000 2.209 247 L HA 0.331 4.666 4.340 -0.008 0.000 0.207 247 L C 0.944 177.956 176.870 0.237 0.000 1.094 247 L CA 1.172 56.138 54.840 0.210 0.000 0.790 247 L CB 0.019 42.190 42.059 0.187 0.000 0.932 247 L HN 0.768 nan 8.230 nan 0.000 0.447 248 A N -0.326 122.710 122.820 0.360 0.000 2.608 248 A HA 0.619 4.934 4.320 -0.008 0.000 0.292 248 A C -1.209 176.479 177.584 0.174 0.000 1.066 248 A CA -0.619 51.576 52.037 0.263 0.000 0.676 248 A CB 1.203 20.253 19.000 0.084 0.000 1.277 248 A HN 0.055 nan 8.150 nan 0.000 0.413 249 R N 0.546 121.051 120.500 0.009 0.000 2.295 249 R HA 0.629 4.964 4.340 -0.008 0.000 0.324 249 R C -0.913 175.225 176.300 -0.271 0.000 0.968 249 R CA -0.236 55.700 56.100 -0.274 0.000 0.837 249 R CB 1.025 31.178 30.300 -0.245 0.000 1.133 249 R HN 1.119 nan 8.270 nan 0.000 0.450 250 V N 2.581 122.251 119.914 -0.406 0.000 2.628 250 V HA 0.724 4.839 4.120 -0.008 0.000 0.306 250 V C -2.406 173.451 176.094 -0.395 0.000 1.045 250 V CA -2.759 59.294 62.300 -0.411 0.000 0.905 250 V CB 1.530 33.047 31.823 -0.510 0.000 0.997 250 V HN 0.743 nan 8.190 nan 0.000 0.436 251 P HA 0.235 nan 4.420 nan 0.000 0.274 251 P C 0.105 177.507 177.300 0.171 0.000 1.237 251 P CA 0.083 63.125 63.100 -0.098 0.000 0.793 251 P CB 0.749 32.224 31.700 -0.376 0.000 0.977 252 S N 1.479 117.421 115.700 0.403 0.000 2.611 252 S HA 0.144 4.609 4.470 -0.008 0.000 0.252 252 S C 0.865 175.860 174.600 0.660 0.000 1.369 252 S CA -0.361 58.249 58.200 0.683 0.000 0.975 252 S CB -0.268 63.170 63.200 0.396 0.000 0.937 252 S HN 0.413 nan 8.310 nan 0.000 0.584 253 M N 1.205 121.177 119.600 0.619 0.000 2.250 253 M HA 0.526 5.002 4.480 -0.008 0.000 0.344 253 M C 0.040 176.593 176.300 0.422 0.000 1.150 253 M CA -0.224 55.380 55.300 0.507 0.000 1.147 253 M CB 1.003 33.881 32.600 0.462 0.000 1.498 253 M HN 0.806 nan 8.290 nan 0.000 0.461 254 A N 2.240 125.266 122.820 0.342 0.000 2.515 254 A HA 0.765 5.080 4.320 -0.008 0.000 0.296 254 A C -0.978 176.735 177.584 0.217 0.000 1.094 254 A CA -0.761 51.422 52.037 0.244 0.000 0.718 254 A CB 1.314 20.301 19.000 -0.023 0.000 1.307 254 A HN 0.567 nan 8.150 nan 0.000 0.408 255 V N 1.607 121.667 119.914 0.242 0.000 2.530 255 V HA 0.465 4.580 4.120 -0.008 0.000 0.282 255 V C 0.421 176.533 176.094 0.029 0.000 1.048 255 V CA -0.167 62.242 62.300 0.181 0.000 0.997 255 V CB 0.816 32.816 31.823 0.296 0.000 0.987 255 V HN 0.980 nan 8.190 nan 0.000 0.477 256 V N 1.990 121.876 119.914 -0.047 0.000 2.919 256 V HA 1.089 5.204 4.120 -0.008 0.000 0.316 256 V C -0.055 175.973 176.094 -0.109 0.000 1.077 256 V CA -0.426 61.833 62.300 -0.069 0.000 0.977 256 V CB 1.539 33.328 31.823 -0.056 0.000 1.039 256 V HN 1.184 nan 8.190 nan 0.000 0.441 257 A N 2.436 125.210 122.820 -0.076 0.000 2.567 257 A HA 0.835 5.151 4.320 -0.008 0.000 0.289 257 A C -0.429 177.129 177.584 -0.043 0.000 1.177 257 A CA -1.227 50.766 52.037 -0.074 0.000 0.694 257 A CB 1.319 20.288 19.000 -0.051 0.000 1.292 257 A HN 0.897 nan 8.150 nan 0.000 0.425 258 R N 0.020 120.501 120.500 -0.032 0.000 2.641 258 R HA 0.378 4.713 4.340 -0.008 0.000 0.269 258 R C 0.751 177.047 176.300 -0.007 0.000 1.074 258 R CA 0.202 56.294 56.100 -0.013 0.000 1.133 258 R CB 0.691 30.986 30.300 -0.009 0.000 1.029 258 R HN 0.664 nan 8.270 nan 0.000 0.488 259 S N 0.353 116.053 115.700 0.001 0.000 2.436 259 S HA 0.015 4.480 4.470 -0.008 0.000 0.228 259 S C 0.408 175.010 174.600 0.002 0.000 1.014 259 S CA 0.412 58.613 58.200 0.002 0.000 0.950 259 S CB 0.498 63.702 63.200 0.006 0.000 0.784 259 S HN 0.265 nan 8.310 nan 0.000 0.504 260 V N 3.193 123.108 119.914 0.002 0.000 2.444 260 V HA 0.400 4.515 4.120 -0.008 0.000 0.294 260 V C -0.335 175.760 176.094 0.001 0.000 1.022 260 V CA -0.877 61.424 62.300 0.002 0.000 0.850 260 V CB 1.339 33.163 31.823 0.002 0.000 0.992 260 V HN 0.319 nan 8.190 nan 0.000 0.426 261 N N 3.566 122.267 118.700 0.002 0.000 2.754 261 N HA -0.157 4.578 4.740 -0.008 0.000 0.248 261 N C 1.265 176.774 175.510 -0.001 0.000 1.093 261 N CA 0.978 54.030 53.050 0.002 0.000 0.699 261 N CB -0.659 37.829 38.487 0.001 0.000 1.016 261 N HN 1.016 nan 8.380 nan 0.000 0.552 262 G N 0.007 108.806 108.800 -0.001 0.000 2.920 262 G HA2 -0.080 3.876 3.960 -0.008 0.000 0.208 262 G HA3 -0.080 3.876 3.960 -0.008 0.000 0.208 262 G C 0.691 175.589 174.900 -0.003 0.000 1.159 262 G CA 0.622 45.718 45.100 -0.007 0.000 0.784 262 G HN 0.458 nan 8.290 nan 0.000 0.535 263 K N -0.463 119.943 120.400 0.010 0.000 3.117 263 K HA -0.210 4.105 4.320 -0.008 0.000 0.269 263 K C 0.995 177.622 176.600 0.046 0.000 1.098 263 K CA 0.691 56.992 56.287 0.023 0.000 0.785 263 K CB -1.198 31.311 32.500 0.016 0.000 1.242 263 K HN 0.372 nan 8.250 nan 0.000 0.491 264 E N 1.175 121.404 120.200 0.049 0.000 2.070 264 E HA -0.202 4.143 4.350 -0.008 0.000 0.197 264 E C 1.371 178.056 176.600 0.141 0.000 1.004 264 E CA 1.932 58.377 56.400 0.075 0.000 0.805 264 E CB 0.020 29.745 29.700 0.041 0.000 0.744 264 E HN 0.381 nan 8.360 nan 0.000 0.451 265 D N -0.444 120.030 120.400 0.124 0.000 2.277 265 D HA -0.012 4.623 4.640 -0.008 0.000 0.208 265 D C 1.667 178.068 176.300 0.167 0.000 0.962 265 D CA 1.022 55.127 54.000 0.175 0.000 0.865 265 D CB 0.064 40.936 40.800 0.119 0.000 0.939 265 D HN 0.207 nan 8.370 nan 0.000 0.510 266 A N 0.802 123.688 122.820 0.111 0.000 1.935 266 A HA 0.012 4.327 4.320 -0.008 0.000 0.214 266 A C 2.253 179.890 177.584 0.087 0.000 1.178 266 A CA 0.306 52.388 52.037 0.075 0.000 0.640 266 A CB -0.343 18.683 19.000 0.044 0.000 0.825 266 A HN 0.085 nan 8.150 nan 0.000 0.447 267 I N -1.742 118.904 120.570 0.127 0.000 2.286 267 I HA -0.224 3.941 4.170 -0.008 0.000 0.245 267 I C 2.482 178.717 176.117 0.196 0.000 1.104 267 I CA 0.962 62.358 61.300 0.161 0.000 1.397 267 I CB -0.252 37.835 38.000 0.145 0.000 1.072 267 I HN 0.709 nan 8.210 nan 0.000 0.417 268 W N 2.313 123.638 121.300 0.042 0.000 2.355 268 W HA -0.255 4.400 4.660 -0.009 0.000 0.309 268 W C 2.274 178.817 176.519 0.041 0.000 1.206 268 W CA 1.732 59.098 57.345 0.035 0.000 1.284 268 W CB -0.325 29.157 29.460 0.036 0.000 1.145 268 W HN 0.243 nan 8.180 nan 0.000 0.502 269 N N 1.112 119.744 118.700 -0.114 0.000 2.244 269 N HA -0.211 4.524 4.740 -0.008 0.000 0.183 269 N C 1.976 177.379 175.510 -0.178 0.000 1.016 269 N CA 1.278 54.217 53.050 -0.186 0.000 0.866 269 N CB -0.323 38.151 38.487 -0.021 0.000 0.980 269 N HN 0.190 nan 8.380 nan 0.000 0.430 270 L N 1.470 122.636 121.223 -0.095 0.000 2.005 270 L HA -0.040 4.295 4.340 -0.008 0.000 0.207 270 L C 2.222 179.078 176.870 -0.024 0.000 1.072 270 L CA 1.336 56.155 54.840 -0.035 0.000 0.744 270 L CB -0.737 41.333 42.059 0.019 0.000 0.895 270 L HN 0.153 nan 8.230 nan 0.000 0.433 271 L N -0.415 120.727 121.223 -0.136 0.000 2.046 271 L HA -0.196 4.139 4.340 -0.008 0.000 0.208 271 L C 2.862 179.508 176.870 -0.373 0.000 1.077 271 L CA 1.710 56.356 54.840 -0.323 0.000 0.747 271 L CB -0.590 41.123 42.059 -0.576 0.000 0.896 271 L HN 0.407 nan 8.230 nan 0.000 0.432 272 R N -0.217 119.908 120.500 -0.624 0.000 2.073 272 R HA -0.140 4.195 4.340 -0.008 0.000 0.229 272 R C 2.224 178.382 176.300 -0.236 0.000 1.120 272 R CA 1.110 56.871 56.100 -0.565 0.000 0.967 272 R CB -0.029 29.740 30.300 -0.886 0.000 0.862 272 R HN 0.390 nan 8.270 nan 0.000 0.436 273 Q N -0.044 119.649 119.800 -0.178 0.000 2.123 273 Q HA -0.050 4.285 4.340 -0.008 0.000 0.199 273 Q C 2.051 178.055 176.000 0.006 0.000 0.966 273 Q CA 1.388 57.149 55.803 -0.070 0.000 0.845 273 Q CB 0.006 28.715 28.738 -0.048 0.000 0.907 273 Q HN 0.452 nan 8.270 nan 0.000 0.439 274 A N 0.855 123.724 122.820 0.080 0.000 1.969 274 A HA -0.204 4.111 4.320 -0.008 0.000 0.218 274 A C 1.990 179.624 177.584 0.083 0.000 1.169 274 A CA 1.325 53.495 52.037 0.222 0.000 0.635 274 A CB -0.400 18.820 19.000 0.366 0.000 0.810 274 A HN 0.341 nan 8.150 nan 0.000 0.445 275 Q N -0.930 118.890 119.800 0.033 0.000 2.172 275 Q HA -0.152 4.183 4.340 -0.008 0.000 0.200 275 Q C 1.660 177.677 176.000 0.029 0.000 0.964 275 Q CA 1.167 57.009 55.803 0.066 0.000 0.855 275 Q CB 0.030 28.858 28.738 0.151 0.000 0.918 275 Q HN 0.562 nan 8.270 nan 0.000 0.444 276 E N 0.688 120.878 120.200 -0.017 0.000 2.046 276 E HA -0.117 4.229 4.350 -0.008 0.000 0.190 276 E C 1.750 178.280 176.600 -0.116 0.000 0.982 276 E CA 1.184 57.554 56.400 -0.051 0.000 0.800 276 E CB 0.059 29.722 29.700 -0.061 0.000 0.756 276 E HN 0.259 nan 8.360 nan 0.000 0.449 277 K N -0.722 119.557 120.400 -0.202 0.000 2.137 277 K HA 0.044 4.359 4.320 -0.008 0.000 0.202 277 K C 0.920 177.111 176.600 -0.683 0.000 1.052 277 K CA 0.672 56.659 56.287 -0.499 0.000 0.961 277 K CB 0.117 32.197 32.500 -0.700 0.000 0.741 277 K HN 0.014 nan 8.250 nan 0.000 0.452 278 F N 0.054 120.024 119.950 0.033 0.000 2.764 278 F HA 0.313 4.835 4.527 -0.008 0.000 0.310 278 F C 1.065 176.804 175.800 -0.102 0.000 1.124 278 F CA -0.926 57.089 58.000 0.025 0.000 1.252 278 F CB 0.232 39.345 39.000 0.189 0.000 1.010 278 F HN -0.081 nan 8.300 nan 0.000 0.518 279 G N 0.044 108.868 108.800 0.040 0.000 2.486 279 G HA2 0.043 3.998 3.960 -0.008 0.000 0.272 279 G HA3 0.043 3.998 3.960 -0.008 0.000 0.272 279 G C -0.177 174.785 174.900 0.104 0.000 1.426 279 G CA -0.609 44.535 45.100 0.074 0.000 1.058 279 G HN 0.034 nan 8.290 nan 0.000 0.531 280 K N 0.930 121.424 120.400 0.157 0.000 2.363 280 K HA 0.046 4.361 4.320 -0.008 0.000 0.289 280 K C -0.478 176.142 176.600 0.032 0.000 1.063 280 K CA 0.370 56.707 56.287 0.083 0.000 0.967 280 K CB -0.094 32.423 32.500 0.028 0.000 0.987 280 K HN 0.466 nan 8.250 nan 0.000 0.473 281 D N 3.078 123.491 120.400 0.022 0.000 3.041 281 D HA -0.153 4.483 4.640 -0.008 0.000 0.220 281 D C 0.388 176.694 176.300 0.010 0.000 1.157 281 D CA 0.720 54.727 54.000 0.011 0.000 0.876 281 D CB -0.197 40.604 40.800 0.002 0.000 1.107 281 D HN 0.606 nan 8.370 nan 0.000 0.422 282 K N -0.359 120.049 120.400 0.014 0.000 2.211 282 K HA 0.101 4.416 4.320 -0.008 0.000 0.201 282 K C 1.072 177.667 176.600 -0.008 0.000 1.052 282 K CA 0.550 56.830 56.287 -0.012 0.000 0.973 282 K CB 0.546 33.025 32.500 -0.035 0.000 0.766 282 K HN 0.247 nan 8.250 nan 0.000 0.466 283 S N 0.084 115.815 115.700 0.051 0.000 2.541 283 S HA 0.395 4.860 4.470 -0.008 0.000 0.271 283 S C -2.458 172.209 174.600 0.113 0.000 1.133 283 S CA -1.222 57.041 58.200 0.105 0.000 0.876 283 S CB 1.935 65.283 63.200 0.246 0.000 1.105 283 S HN -0.176 nan 8.310 nan 0.000 0.470 284 P HA 0.185 nan 4.420 nan 0.000 0.239 284 P C 0.716 178.078 177.300 0.102 0.000 1.188 284 P CA 0.325 63.471 63.100 0.077 0.000 0.794 284 P CB 0.254 31.991 31.700 0.060 0.000 0.937 285 K N -1.159 119.343 120.400 0.169 0.000 2.166 285 K HA 0.143 4.458 4.320 -0.008 0.000 0.201 285 K C 0.423 177.170 176.600 0.244 0.000 1.052 285 K CA 0.529 56.931 56.287 0.191 0.000 0.969 285 K CB 0.146 32.780 32.500 0.222 0.000 0.761 285 K HN 0.172 nan 8.250 nan 0.000 0.459 286 F N 1.013 121.020 119.950 0.094 0.000 2.596 286 F HA 0.262 4.784 4.527 -0.008 0.000 0.311 286 F C -1.670 174.150 175.800 0.032 0.000 1.116 286 F CA -0.873 57.085 58.000 -0.070 0.000 0.957 286 F CB 1.858 40.564 39.000 -0.490 0.000 1.250 286 F HN -0.254 nan 8.300 nan 0.000 0.444 287 Q N 5.347 124.691 119.800 -0.760 0.000 2.339 287 Q HA 0.370 4.705 4.340 -0.008 0.000 0.268 287 Q C 0.152 175.552 176.000 -1.000 0.000 1.027 287 Q CA -0.489 54.973 55.803 -0.567 0.000 0.759 287 Q CB 1.964 30.497 28.738 -0.342 0.000 1.244 287 Q HN 0.779 nan 8.270 nan 0.000 0.464 288 L N 1.750 122.488 121.223 -0.808 0.000 2.093 288 L HA 0.109 4.445 4.340 -0.008 0.000 0.208 288 L C -0.023 176.358 176.870 -0.815 0.000 1.085 288 L CA 1.599 55.858 54.840 -0.967 0.000 0.755 288 L CB 0.178 41.540 42.059 -1.161 0.000 0.904 288 L HN 0.613 nan 8.230 nan 0.000 0.435 289 F N -0.013 119.759 119.950 -0.297 0.000 2.611 289 F HA 0.639 5.162 4.527 -0.006 0.000 0.321 289 F C 0.724 176.420 175.800 -0.172 0.000 1.208 289 F CA -0.592 57.291 58.000 -0.196 0.000 1.249 289 F CB -0.029 38.854 39.000 -0.194 0.000 1.514 289 F HN -0.036 nan 8.300 nan 0.000 0.561 290 G N -0.456 108.293 108.800 -0.085 0.000 2.702 290 G HA2 0.530 4.485 3.960 -0.008 0.000 0.296 290 G HA3 0.530 4.485 3.960 -0.008 0.000 0.296 290 G C -1.476 173.354 174.900 -0.116 0.000 1.463 290 G CA -0.709 44.335 45.100 -0.094 0.000 0.890 290 G HN 0.087 nan 8.290 nan 0.000 0.534 291 S N 1.358 117.021 115.700 -0.063 0.000 2.568 291 S HA 0.826 5.291 4.470 -0.008 0.000 0.293 291 S C -2.314 172.266 174.600 -0.035 0.000 1.089 291 S CA -0.920 57.253 58.200 -0.045 0.000 0.945 291 S CB 2.528 65.722 63.200 -0.011 0.000 1.077 291 S HN 0.738 nan 8.310 nan 0.000 0.485 292 P HA 0.337 nan 4.420 nan 0.000 0.281 292 P C 0.828 178.128 177.300 -0.000 0.000 1.281 292 P CA -0.378 62.715 63.100 -0.011 0.000 0.811 292 P CB 0.424 32.124 31.700 -0.000 0.000 1.154 293 S N 0.388 116.090 115.700 0.003 0.000 2.073 293 S HA -0.307 4.158 4.470 -0.008 0.000 0.526 293 S C 1.630 176.236 174.600 0.011 0.000 0.931 293 S CA 1.994 60.198 58.200 0.007 0.000 3.292 293 S CB -2.315 60.891 63.200 0.009 0.000 2.301 293 S HN 0.830 nan 8.310 nan 0.000 0.562 294 G N 1.856 110.664 108.800 0.013 0.000 3.434 294 G HA2 0.487 4.442 3.960 -0.008 0.000 0.258 294 G HA3 0.487 4.442 3.960 -0.008 0.000 0.258 294 G C -0.010 174.904 174.900 0.023 0.000 1.128 294 G CA -0.265 44.845 45.100 0.017 0.000 0.792 294 G HN 0.558 nan 8.290 nan 0.000 0.539 295 Q N 0.005 119.817 119.800 0.021 0.000 2.377 295 Q HA 0.680 5.015 4.340 -0.008 0.000 0.271 295 Q C -1.078 174.937 176.000 0.025 0.000 1.077 295 Q CA -0.581 55.238 55.803 0.026 0.000 0.820 295 Q CB 2.699 31.449 28.738 0.021 0.000 1.347 295 Q HN 0.068 nan 8.270 nan 0.000 0.444 296 K N 0.690 121.111 120.400 0.036 0.000 2.498 296 K HA 0.299 4.615 4.320 -0.008 0.000 0.254 296 K C -1.409 175.218 176.600 0.044 0.000 0.933 296 K CA -0.422 55.885 56.287 0.033 0.000 0.806 296 K CB 1.237 33.758 32.500 0.035 0.000 1.301 296 K HN 0.423 nan 8.250 nan 0.000 0.432 297 D N 1.512 121.940 120.400 0.045 0.000 2.708 297 D HA -0.188 4.447 4.640 -0.008 0.000 0.236 297 D C -0.783 175.553 176.300 0.060 0.000 1.146 297 D CA 0.600 54.641 54.000 0.068 0.000 0.662 297 D CB -0.720 40.131 40.800 0.084 0.000 1.059 297 D HN 0.159 nan 8.370 nan 0.000 0.428 298 L N 0.483 121.725 121.223 0.032 0.000 2.456 298 L HA 0.153 4.488 4.340 -0.008 0.000 0.277 298 L C 1.795 178.637 176.870 -0.046 0.000 1.124 298 L CA 0.525 55.366 54.840 0.001 0.000 0.880 298 L CB -0.356 41.697 42.059 -0.009 0.000 1.192 298 L HN 0.365 nan 8.230 nan 0.000 0.463 299 L N 1.573 122.728 121.223 -0.112 0.000 3.015 299 L HA -0.342 3.993 4.340 -0.008 0.000 0.389 299 L C -0.228 176.294 176.870 -0.581 0.000 0.737 299 L CA 1.270 55.880 54.840 -0.384 0.000 3.213 299 L CB -1.297 40.345 42.059 -0.695 0.000 0.600 299 L HN 0.362 nan 8.230 nan 0.000 0.774 300 F N -0.440 119.558 119.950 0.080 0.000 2.613 300 F HA 0.526 5.049 4.527 -0.008 0.000 0.314 300 F C 0.457 176.347 175.800 0.149 0.000 1.075 300 F CA -1.052 57.054 58.000 0.177 0.000 0.945 300 F CB 1.022 40.141 39.000 0.198 0.000 1.310 300 F HN -0.238 nan 8.300 nan 0.000 0.467 301 K N 1.562 122.176 120.400 0.356 0.000 2.447 301 K HA -0.009 4.306 4.320 -0.008 0.000 0.281 301 K C 0.263 176.970 176.600 0.178 0.000 1.031 301 K CA 0.290 56.704 56.287 0.212 0.000 1.019 301 K CB 0.655 33.292 32.500 0.228 0.000 0.918 301 K HN 0.613 nan 8.250 nan 0.000 0.476 302 D N 0.980 121.436 120.400 0.093 0.000 2.221 302 D HA -0.149 4.486 4.640 -0.008 0.000 0.204 302 D C 1.418 177.727 176.300 0.015 0.000 0.982 302 D CA 1.536 55.574 54.000 0.062 0.000 0.857 302 D CB 0.175 40.985 40.800 0.016 0.000 0.934 302 D HN 0.565 nan 8.370 nan 0.000 0.475 303 S N -0.711 114.964 115.700 -0.042 0.000 2.575 303 S HA 0.383 4.848 4.470 -0.008 0.000 0.215 303 S C 0.837 175.343 174.600 -0.156 0.000 0.966 303 S CA -0.333 57.809 58.200 -0.096 0.000 0.911 303 S CB 0.172 63.295 63.200 -0.128 0.000 0.780 303 S HN 0.193 nan 8.310 nan 0.000 0.514 304 A N 1.877 124.538 122.820 -0.266 0.000 2.407 304 A HA 0.634 4.949 4.320 -0.008 0.000 0.248 304 A C 0.819 177.682 177.584 -1.202 0.000 1.082 304 A CA -0.506 51.136 52.037 -0.658 0.000 0.785 304 A CB -0.152 18.390 19.000 -0.762 0.000 1.020 304 A HN 0.890 nan 8.150 nan 0.000 0.489 305 I N -1.503 118.460 120.570 -1.012 0.000 4.147 305 I HA 0.621 4.786 4.170 -0.008 0.000 0.329 305 I C 0.542 176.257 176.117 -0.670 0.000 1.424 305 I CA 0.286 61.121 61.300 -0.774 0.000 1.127 305 I CB 0.190 37.977 38.000 -0.355 0.000 1.128 305 I HN 0.835 nan 8.210 nan 0.000 0.417 306 G N 0.642 108.885 108.800 -0.929 0.000 2.336 306 G HA2 0.426 4.381 3.960 -0.008 0.000 0.286 306 G HA3 0.426 4.381 3.960 -0.008 0.000 0.286 306 G C -1.945 172.529 174.900 -0.710 0.000 1.269 306 G CA -0.695 44.122 45.100 -0.471 0.000 0.873 306 G HN 0.004 nan 8.290 nan 0.000 0.494 307 F N -0.148 119.858 119.950 0.094 0.000 2.599 307 F HA 0.821 5.343 4.527 -0.007 0.000 0.311 307 F C 0.326 176.314 175.800 0.314 0.000 1.076 307 F CA -0.743 57.383 58.000 0.209 0.000 0.937 307 F CB 2.707 41.902 39.000 0.326 0.000 1.282 307 F HN 0.551 nan 8.300 nan 0.000 0.460 308 S N 1.688 117.682 115.700 0.489 0.000 2.614 308 S HA 0.443 4.909 4.470 -0.008 0.000 0.288 308 S C -0.963 173.708 174.600 0.119 0.000 1.137 308 S CA -0.769 57.607 58.200 0.294 0.000 0.992 308 S CB 1.069 64.364 63.200 0.158 0.000 1.026 308 S HN 0.711 nan 8.310 nan 0.000 0.486 309 R N 3.778 124.098 120.500 -0.301 0.000 2.421 309 R HA 0.279 4.615 4.340 -0.008 0.000 0.305 309 R C -0.697 175.449 176.300 -0.258 0.000 1.039 309 R CA -0.096 55.624 56.100 -0.633 0.000 1.003 309 R CB 0.166 29.696 30.300 -1.284 0.000 0.959 309 R HN 0.571 nan 8.270 nan 0.000 0.427 310 V N 8.029 127.855 119.914 -0.147 0.000 2.488 310 V HA 0.184 4.300 4.120 -0.008 0.000 0.277 310 V C -1.569 174.477 176.094 -0.079 0.000 1.046 310 V CA -1.466 60.811 62.300 -0.039 0.000 0.986 310 V CB 0.987 32.805 31.823 -0.009 0.000 0.989 310 V HN 0.797 nan 8.190 nan 0.000 0.475 311 P HA 0.221 nan 4.420 nan 0.000 0.269 311 P C -2.752 174.532 177.300 -0.027 0.000 1.215 311 P CA -1.452 61.622 63.100 -0.044 0.000 0.780 311 P CB -0.078 31.613 31.700 -0.014 0.000 0.898 312 P HA 0.138 nan 4.420 nan 0.000 0.268 312 P C 0.142 177.440 177.300 -0.003 0.000 1.204 312 P CA 0.232 63.320 63.100 -0.020 0.000 0.768 312 P CB 0.146 31.833 31.700 -0.023 0.000 0.842 313 R N -0.523 119.979 120.500 0.003 0.000 3.936 313 R HA -0.199 4.136 4.340 -0.008 0.000 0.366 313 R C -0.014 176.301 176.300 0.025 0.000 1.158 313 R CA 0.243 56.350 56.100 0.013 0.000 0.969 313 R CB -2.510 27.798 30.300 0.012 0.000 1.504 313 R HN 0.389 nan 8.270 nan 0.000 0.538 314 I N 1.361 121.949 120.570 0.031 0.000 2.342 314 I HA 0.118 4.283 4.170 -0.008 0.000 0.291 314 I C 0.642 176.799 176.117 0.065 0.000 1.010 314 I CA -0.157 61.179 61.300 0.059 0.000 1.308 314 I CB 0.716 38.765 38.000 0.083 0.000 1.400 314 I HN -0.016 nan 8.210 nan 0.000 0.488 315 D N 3.144 123.593 120.400 0.082 0.000 2.398 315 D HA 0.128 4.763 4.640 -0.008 0.000 0.247 315 D C 1.126 177.502 176.300 0.127 0.000 1.227 315 D CA 0.231 54.282 54.000 0.085 0.000 0.980 315 D CB 1.258 42.109 40.800 0.084 0.000 1.106 315 D HN 0.578 nan 8.370 nan 0.000 0.493 316 S N -1.075 114.697 115.700 0.120 0.000 2.425 316 S HA 0.017 4.482 4.470 -0.008 0.000 0.225 316 S C 1.875 176.619 174.600 0.239 0.000 1.024 316 S CA 0.614 58.913 58.200 0.166 0.000 0.951 316 S CB -0.214 63.055 63.200 0.115 0.000 0.796 316 S HN 0.498 nan 8.310 nan 0.000 0.498 317 G N 1.369 110.285 108.800 0.192 0.000 2.430 317 G HA2 0.108 4.064 3.960 -0.008 0.000 0.216 317 G HA3 0.108 4.064 3.960 -0.008 0.000 0.216 317 G C 1.323 176.307 174.900 0.140 0.000 1.146 317 G CA 0.230 45.444 45.100 0.189 0.000 0.793 317 G HN 0.410 nan 8.290 nan 0.000 0.537 318 L N -0.320 120.983 121.223 0.132 0.000 2.418 318 L HA 0.150 4.485 4.340 -0.008 0.000 0.218 318 L C 2.317 179.261 176.870 0.123 0.000 1.125 318 L CA 0.782 55.683 54.840 0.101 0.000 0.835 318 L CB -0.337 41.770 42.059 0.081 0.000 0.953 318 L HN 0.431 nan 8.230 nan 0.000 0.454 319 Y N 0.359 120.692 120.300 0.056 0.000 2.286 319 Y HA 0.005 4.550 4.550 -0.007 0.000 0.293 319 Y C 1.395 177.330 175.900 0.060 0.000 1.124 319 Y CA 0.409 58.545 58.100 0.059 0.000 1.178 319 Y CB 0.040 38.546 38.460 0.077 0.000 1.010 319 Y HN -0.070 nan 8.280 nan 0.000 0.536 320 L N 0.000 121.259 121.223 0.060 0.000 2.949 320 L HA 0.000 4.335 4.340 -0.008 0.000 0.249 320 L CA 0.000 54.830 54.840 -0.016 0.000 0.813 320 L CB 0.000 42.142 42.059 0.138 0.000 0.961 320 L HN 0.000 nan 8.230 nan 0.000 0.502